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 3emr_1_A DATA FIRST_RESID 2 DATA SEQUENCE EDLYPSRQNN QPKILKRKDP VIYTDRSKDN QAPITKEQLD SYEKNGFLQI DATA SEQUENCE KNFFSEDEVI DXQKAIFELQ DSIKDVASDK VIREPESNDI RSIFHVHQDD DATA SEQUENCE NYFQDVANDK RILDIVRHLL GSDVYVHQSR INYKPGFKGK EFDWHSDFET DATA SEQUENCE WHVEDGXPRX RAISVSIALS DNYSFNGPLX LIPGSHNYFV SCVXXXXXXX DATA SEQUENCE XXXXXXXXXX GVPDEESLRE LTRIGGGISV PTGKAGSVTL FESNTXHGST DATA SEQUENCE SNITPYPRNN LFXVYNSVKN RLVEPFSGGE KRPEYIAVRE KQPVY 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.729 176.600 0.215 0.000 1.382 2 E CA 0.000 56.493 56.400 0.155 0.000 0.976 2 E CB 0.000 29.743 29.700 0.072 0.000 0.812 3 D N 1.840 122.364 120.400 0.207 0.000 2.374 3 D HA 0.443 5.081 4.640 -0.003 0.000 0.240 3 D C 1.237 177.495 176.300 -0.069 0.000 1.229 3 D CA 0.694 54.765 54.000 0.118 0.000 0.895 3 D CB 0.632 41.581 40.800 0.248 0.000 1.046 3 D HN 1.157 nan 8.370 nan 0.000 0.498 4 L N 3.943 125.017 121.223 -0.248 0.000 2.552 4 L HA 0.063 4.401 4.340 -0.003 0.000 0.227 4 L C 0.334 176.731 176.870 -0.790 0.000 1.146 4 L CA 0.936 55.452 54.840 -0.540 0.000 0.858 4 L CB -1.227 40.374 42.059 -0.764 0.000 0.969 4 L HN 0.433 nan 8.230 nan 0.000 0.451 5 Y N -0.837 119.246 120.300 -0.363 0.000 2.529 5 Y HA 0.465 5.013 4.550 -0.003 0.000 0.319 5 Y C -2.650 173.113 175.900 -0.229 0.000 1.063 5 Y CA -3.792 53.947 58.100 -0.601 0.000 1.178 5 Y CB 0.311 38.008 38.460 -1.273 0.000 1.123 5 Y HN 0.083 nan 8.280 nan 0.000 0.625 6 P HA 0.222 nan 4.420 nan 0.000 0.271 6 P C 0.048 177.568 177.300 0.367 0.000 1.216 6 P CA 0.243 63.494 63.100 0.251 0.000 0.776 6 P CB 1.522 33.328 31.700 0.177 0.000 0.881 7 S N 1.888 117.781 115.700 0.321 0.000 2.547 7 S HA 0.376 4.845 4.470 -0.003 0.000 0.270 7 S C -0.384 174.323 174.600 0.179 0.000 1.150 7 S CA -0.717 57.647 58.200 0.274 0.000 0.850 7 S CB 0.742 64.165 63.200 0.372 0.000 1.118 7 S HN 0.518 nan 8.310 nan 0.000 0.461 8 R N -0.502 120.069 120.500 0.118 0.000 3.946 8 R HA -0.281 4.057 4.340 -0.003 0.000 0.329 8 R C 1.192 177.542 176.300 0.084 0.000 1.209 8 R CA 1.713 57.865 56.100 0.086 0.000 0.909 8 R CB -2.655 27.697 30.300 0.087 0.000 1.355 8 R HN 0.889 nan 8.270 nan 0.000 0.539 9 Q N -0.059 119.798 119.800 0.094 0.000 2.387 9 Q HA 0.130 4.468 4.340 -0.003 0.000 0.208 9 Q C 1.084 177.123 176.000 0.064 0.000 0.935 9 Q CA 1.119 56.972 55.803 0.083 0.000 0.891 9 Q CB -0.264 28.534 28.738 0.100 0.000 1.007 9 Q HN 0.725 nan 8.270 nan 0.000 0.548 10 N N 0.154 118.893 118.700 0.065 0.000 2.509 10 N HA 0.444 5.182 4.740 -0.003 0.000 0.287 10 N C 0.597 176.130 175.510 0.039 0.000 1.121 10 N CA 0.212 53.291 53.050 0.050 0.000 0.977 10 N CB 0.287 38.805 38.487 0.052 0.000 1.167 10 N HN 0.902 nan 8.380 nan 0.000 0.476 11 N N -1.038 117.680 118.700 0.030 0.000 2.449 11 N HA 0.415 5.153 4.740 -0.003 0.000 0.191 11 N C 0.666 176.186 175.510 0.017 0.000 1.161 11 N CA 1.119 54.182 53.050 0.022 0.000 0.863 11 N CB -0.213 38.285 38.487 0.019 0.000 0.980 11 N HN 1.262 nan 8.380 nan 0.000 0.458 12 Q N 1.096 120.908 119.800 0.019 0.000 2.321 12 Q HA 0.606 4.945 4.340 -0.003 0.000 0.270 12 Q C -3.023 172.984 176.000 0.012 0.000 1.032 12 Q CA -1.937 53.873 55.803 0.013 0.000 0.784 12 Q CB 1.078 29.824 28.738 0.013 0.000 1.264 12 Q HN 0.448 nan 8.270 nan 0.000 0.448 13 P HA 0.587 nan 4.420 nan 0.000 0.272 13 P C -0.626 176.670 177.300 -0.008 0.000 1.223 13 P CA 0.140 63.232 63.100 -0.014 0.000 0.784 13 P CB 0.844 32.525 31.700 -0.031 0.000 0.923 14 K N 1.578 121.973 120.400 -0.009 0.000 2.542 14 K HA 0.541 4.859 4.320 -0.003 0.000 0.259 14 K C -0.823 175.783 176.600 0.010 0.000 0.932 14 K CA -0.705 55.589 56.287 0.011 0.000 0.820 14 K CB 1.157 33.684 32.500 0.046 0.000 1.345 14 K HN 0.491 nan 8.250 nan 0.000 0.432 15 I N 3.685 124.268 120.570 0.022 0.000 2.312 15 I HA 0.434 4.603 4.170 -0.003 0.000 0.290 15 I C -0.483 175.713 176.117 0.132 0.000 1.008 15 I CA -0.922 60.410 61.300 0.054 0.000 1.226 15 I CB 0.924 38.925 38.000 0.002 0.000 1.371 15 I HN 0.557 nan 8.210 nan 0.000 0.468 16 L N 5.774 127.126 121.223 0.214 0.000 2.342 16 L HA 0.596 4.934 4.340 -0.003 0.000 0.271 16 L C 0.466 177.475 176.870 0.232 0.000 1.008 16 L CA -0.892 54.082 54.840 0.224 0.000 0.818 16 L CB 1.066 43.285 42.059 0.267 0.000 1.296 16 L HN 0.561 nan 8.230 nan 0.000 0.427 17 K N 1.316 121.801 120.400 0.142 0.000 2.168 17 K HA 0.328 4.646 4.320 -0.003 0.000 0.258 17 K C 0.072 176.698 176.600 0.043 0.000 1.010 17 K CA -0.458 55.849 56.287 0.033 0.000 0.929 17 K CB 0.380 32.861 32.500 -0.033 0.000 0.998 17 K HN 0.733 nan 8.250 nan 0.000 0.479 18 R N 0.729 121.178 120.500 -0.084 0.000 2.538 18 R HA -0.009 4.329 4.340 -0.003 0.000 0.282 18 R C 0.053 176.348 176.300 -0.008 0.000 1.009 18 R CA 0.561 56.629 56.100 -0.053 0.000 1.063 18 R CB 0.157 30.336 30.300 -0.202 0.000 0.945 18 R HN 0.737 nan 8.270 nan 0.000 0.414 19 K N 2.014 122.470 120.400 0.094 0.000 2.372 19 K HA 0.130 4.448 4.320 -0.003 0.000 0.200 19 K C -0.732 175.863 176.600 -0.008 0.000 1.022 19 K CA 0.045 56.329 56.287 -0.005 0.000 1.125 19 K CB 0.588 33.010 32.500 -0.129 0.000 0.855 19 K HN 0.519 nan 8.250 nan 0.000 0.524 20 D N 0.683 121.077 120.400 -0.010 0.000 2.575 20 D HA 0.274 4.913 4.640 -0.003 0.000 0.236 20 D C -2.611 173.583 176.300 -0.176 0.000 1.075 20 D CA -1.834 52.143 54.000 -0.040 0.000 0.860 20 D CB 1.833 42.665 40.800 0.053 0.000 1.475 20 D HN -0.240 nan 8.370 nan 0.000 0.474 21 P HA 0.017 nan 4.420 nan 0.000 0.270 21 P C 0.669 177.702 177.300 -0.444 0.000 1.227 21 P CA -0.270 62.509 63.100 -0.536 0.000 0.788 21 P CB 0.983 32.097 31.700 -0.976 0.000 0.926 22 V N 0.653 120.429 119.914 -0.230 0.000 2.627 22 V HA 0.104 4.223 4.120 -0.003 0.000 0.239 22 V C 1.030 177.215 176.094 0.152 0.000 1.077 22 V CA 0.994 63.307 62.300 0.023 0.000 1.103 22 V CB -0.263 31.612 31.823 0.086 0.000 0.802 22 V HN 0.383 nan 8.190 nan 0.000 0.482 23 I N -0.369 120.243 120.570 0.069 0.000 2.330 23 I HA 0.250 4.419 4.170 -0.003 0.000 0.289 23 I C 0.308 176.425 176.117 -0.001 0.000 1.001 23 I CA -0.278 61.106 61.300 0.140 0.000 1.193 23 I CB 1.337 39.431 38.000 0.157 0.000 1.345 23 I HN 0.183 nan 8.210 nan 0.000 0.461 24 Y N 3.180 123.480 120.300 -0.000 0.000 2.490 24 Y HA 0.022 4.570 4.550 -0.002 0.000 0.285 24 Y C 1.498 177.349 175.900 -0.081 0.000 1.117 24 Y CA 0.378 58.459 58.100 -0.031 0.000 1.262 24 Y CB 0.221 38.665 38.460 -0.027 0.000 1.043 24 Y HN 0.389 nan 8.280 nan 0.000 0.553 25 T N 1.571 116.108 114.554 -0.029 0.000 2.907 25 T HA 0.049 4.397 4.350 -0.003 0.000 0.298 25 T C -0.422 174.224 174.700 -0.090 0.000 1.017 25 T CA -0.672 61.325 62.100 -0.172 0.000 1.118 25 T CB 0.372 68.880 68.868 -0.599 0.000 0.948 25 T HN -0.025 nan 8.240 nan 0.000 0.531 26 D N 2.204 122.570 120.400 -0.057 0.000 2.455 26 D HA 0.047 4.686 4.640 -0.003 0.000 0.241 26 D C 1.305 177.613 176.300 0.014 0.000 1.138 26 D CA -0.316 53.673 54.000 -0.018 0.000 0.877 26 D CB 0.684 41.477 40.800 -0.011 0.000 1.187 26 D HN 0.282 nan 8.370 nan 0.000 0.451 27 R N 1.063 121.577 120.500 0.024 0.000 2.285 27 R HA -0.073 4.265 4.340 -0.003 0.000 0.213 27 R C 1.732 178.057 176.300 0.042 0.000 1.068 27 R CA 0.348 56.478 56.100 0.049 0.000 1.004 27 R CB -0.611 29.710 30.300 0.034 0.000 0.873 27 R HN 0.475 nan 8.270 nan 0.000 0.467 28 S N 0.320 116.035 115.700 0.026 0.000 2.515 28 S HA -0.014 4.455 4.470 -0.003 0.000 0.231 28 S C 1.254 175.873 174.600 0.031 0.000 0.987 28 S CA 0.577 58.790 58.200 0.021 0.000 0.936 28 S CB 0.051 63.257 63.200 0.010 0.000 0.766 28 S HN 0.206 nan 8.310 nan 0.000 0.528 29 K N 0.776 121.206 120.400 0.051 0.000 2.493 29 K HA 0.215 4.533 4.320 -0.003 0.000 0.207 29 K C 0.245 176.933 176.600 0.146 0.000 1.033 29 K CA -0.025 56.310 56.287 0.079 0.000 1.161 29 K CB 0.256 32.793 32.500 0.061 0.000 0.873 29 K HN 0.183 nan 8.250 nan 0.000 0.491 30 D N 1.706 122.167 120.400 0.101 0.000 2.149 30 D HA -0.221 4.417 4.640 -0.003 0.000 0.198 30 D C 1.420 177.712 176.300 -0.014 0.000 0.990 30 D CA 1.429 55.464 54.000 0.058 0.000 0.839 30 D CB -0.218 40.595 40.800 0.021 0.000 0.948 30 D HN 0.456 nan 8.370 nan 0.000 0.460 31 N N 0.534 119.235 118.700 0.003 0.000 2.247 31 N HA -0.249 4.489 4.740 -0.003 0.000 0.189 31 N C 1.485 176.982 175.510 -0.022 0.000 1.009 31 N CA 1.198 54.239 53.050 -0.015 0.000 0.872 31 N CB -0.375 38.110 38.487 -0.003 0.000 0.980 31 N HN 0.220 nan 8.380 nan 0.000 0.436 32 Q N -0.438 119.373 119.800 0.018 0.000 2.432 32 Q HA 0.247 4.585 4.340 -0.003 0.000 0.205 32 Q C 0.131 176.111 176.000 -0.033 0.000 0.945 32 Q CA 0.273 56.098 55.803 0.036 0.000 0.924 32 Q CB 0.254 29.065 28.738 0.122 0.000 1.016 32 Q HN 0.552 nan 8.270 nan 0.000 0.503 33 A N 1.649 124.321 122.820 -0.247 0.000 2.322 33 A HA 0.269 4.587 4.320 -0.003 0.000 0.269 33 A C -1.775 175.638 177.584 -0.286 0.000 1.094 33 A CA -1.195 50.505 52.037 -0.561 0.000 0.807 33 A CB 0.092 18.459 19.000 -1.055 0.000 1.047 33 A HN 0.031 nan 8.150 nan 0.000 0.487 34 P HA 0.160 nan 4.420 nan 0.000 0.255 34 P C -0.204 176.991 177.300 -0.175 0.000 1.248 34 P CA 0.475 63.469 63.100 -0.178 0.000 0.807 34 P CB -0.446 31.160 31.700 -0.158 0.000 1.150 35 I N -3.457 116.994 120.570 -0.197 0.000 3.002 35 I HA 0.568 4.737 4.170 -0.003 0.000 0.310 35 I C 0.242 176.277 176.117 -0.136 0.000 1.087 35 I CA -1.255 59.954 61.300 -0.151 0.000 1.017 35 I CB 1.883 39.803 38.000 -0.135 0.000 1.226 35 I HN -0.311 nan 8.210 nan 0.000 0.443 36 T N -0.723 113.775 114.554 -0.095 0.000 2.754 36 T HA 0.197 4.545 4.350 -0.003 0.000 0.286 36 T C 0.873 175.536 174.700 -0.062 0.000 0.997 36 T CA -0.170 61.886 62.100 -0.074 0.000 0.982 36 T CB 1.181 70.018 68.868 -0.052 0.000 1.027 36 T HN 0.937 nan 8.240 nan 0.000 0.529 37 K N 0.352 120.725 120.400 -0.045 0.000 2.097 37 K HA -0.115 4.204 4.320 -0.003 0.000 0.206 37 K C 2.642 179.232 176.600 -0.017 0.000 1.049 37 K CA 1.707 57.978 56.287 -0.026 0.000 0.933 37 K CB -0.837 31.653 32.500 -0.017 0.000 0.717 37 K HN 0.813 nan 8.250 nan 0.000 0.442 38 E N 1.093 121.281 120.200 -0.021 0.000 2.106 38 E HA -0.227 4.121 4.350 -0.003 0.000 0.192 38 E C 1.831 178.421 176.600 -0.016 0.000 0.984 38 E CA 1.546 57.936 56.400 -0.016 0.000 0.806 38 E CB -0.603 29.086 29.700 -0.017 0.000 0.750 38 E HN 0.627 nan 8.360 nan 0.000 0.458 39 Q N -0.628 119.159 119.800 -0.021 0.000 2.079 39 Q HA 0.047 4.385 4.340 -0.003 0.000 0.200 39 Q C 2.520 178.525 176.000 0.009 0.000 0.974 39 Q CA 1.295 57.088 55.803 -0.016 0.000 0.840 39 Q CB -0.145 28.574 28.738 -0.032 0.000 0.898 39 Q HN 0.541 nan 8.270 nan 0.000 0.430 40 L N 0.652 121.876 121.223 0.002 0.000 2.046 40 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 40 L C 1.790 178.706 176.870 0.077 0.000 1.077 40 L CA 0.972 55.838 54.840 0.043 0.000 0.747 40 L CB -0.305 41.767 42.059 0.022 0.000 0.896 40 L HN 0.195 nan 8.230 nan 0.000 0.432 41 D N -1.033 119.387 120.400 0.034 0.000 2.144 41 D HA -0.176 4.463 4.640 -0.003 0.000 0.199 41 D C 2.370 178.674 176.300 0.007 0.000 0.984 41 D CA 1.410 55.425 54.000 0.024 0.000 0.834 41 D CB -0.017 40.787 40.800 0.006 0.000 0.955 41 D HN 0.120 nan 8.370 nan 0.000 0.465 42 S N -0.879 114.815 115.700 -0.010 0.000 2.368 42 S HA -0.191 4.278 4.470 -0.003 0.000 0.224 42 S C 2.009 176.540 174.600 -0.116 0.000 1.029 42 S CA 0.557 58.713 58.200 -0.073 0.000 0.988 42 S CB -0.401 62.746 63.200 -0.088 0.000 0.838 42 S HN 0.299 nan 8.310 nan 0.000 0.462 43 Y N 2.159 122.365 120.300 -0.158 0.000 2.128 43 Y HA -0.162 4.386 4.550 -0.004 0.000 0.284 43 Y C 2.308 178.126 175.900 -0.137 0.000 1.154 43 Y CA 2.487 60.488 58.100 -0.165 0.000 1.149 43 Y CB -0.645 37.768 38.460 -0.078 0.000 0.976 43 Y HN 0.468 nan 8.280 nan 0.000 0.505 44 E N 0.135 120.332 120.200 -0.004 0.000 2.072 44 E HA -0.229 4.119 4.350 -0.003 0.000 0.191 44 E C 2.335 178.949 176.600 0.023 0.000 0.985 44 E CA 1.545 57.947 56.400 0.004 0.000 0.801 44 E CB -0.262 29.487 29.700 0.082 0.000 0.750 44 E HN 0.453 nan 8.360 nan 0.000 0.452 45 K N -0.241 120.148 120.400 -0.020 0.000 2.062 45 K HA -0.087 4.231 4.320 -0.003 0.000 0.205 45 K C 1.522 178.155 176.600 0.055 0.000 1.051 45 K CA 1.356 57.655 56.287 0.021 0.000 0.941 45 K CB 0.086 32.576 32.500 -0.016 0.000 0.719 45 K HN 0.118 nan 8.250 nan 0.000 0.440 46 N N -0.590 118.019 118.700 -0.153 0.000 2.409 46 N HA 0.015 4.753 4.740 -0.003 0.000 0.174 46 N C 0.955 176.289 175.510 -0.292 0.000 1.037 46 N CA 1.149 54.076 53.050 -0.205 0.000 0.898 46 N CB 0.791 38.926 38.487 -0.586 0.000 1.010 46 N HN 0.459 nan 8.380 nan 0.000 0.445 47 G N 0.622 108.909 108.800 -0.855 0.000 2.157 47 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.248 47 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.248 47 G C -0.089 174.581 174.900 -0.383 0.000 0.979 47 G CA 0.595 44.952 45.100 -1.238 0.000 0.650 47 G HN 0.461 nan 8.290 nan 0.000 0.529 48 F N -2.395 117.370 119.950 -0.309 0.000 2.713 48 F HA 0.841 5.368 4.527 -0.001 0.000 0.311 48 F C -1.533 174.370 175.800 0.171 0.000 1.141 48 F CA -2.083 55.953 58.000 0.061 0.000 0.939 48 F CB 1.294 40.346 39.000 0.086 0.000 1.325 48 F HN 0.484 nan 8.300 nan 0.000 0.453 49 L N 2.352 123.766 121.223 0.319 0.000 2.516 49 L HA 0.453 4.791 4.340 -0.003 0.000 0.267 49 L C -1.312 175.719 176.870 0.267 0.000 0.957 49 L CA -0.184 54.759 54.840 0.171 0.000 0.860 49 L CB 2.131 44.288 42.059 0.164 0.000 1.265 49 L HN 0.944 nan 8.230 nan 0.000 0.403 50 Q N 4.872 124.820 119.800 0.246 0.000 2.243 50 Q HA 0.641 4.979 4.340 -0.003 0.000 0.252 50 Q C -1.450 174.632 176.000 0.135 0.000 0.909 50 Q CA -0.488 55.436 55.803 0.201 0.000 0.922 50 Q CB 1.253 30.111 28.738 0.201 0.000 1.215 50 Q HN 0.759 nan 8.270 nan 0.000 0.427 51 I N 4.422 125.074 120.570 0.136 0.000 2.448 51 I HA 0.313 4.481 4.170 -0.003 0.000 0.281 51 I C -0.541 175.665 176.117 0.149 0.000 1.027 51 I CA -0.703 60.687 61.300 0.149 0.000 1.111 51 I CB 1.554 39.705 38.000 0.251 0.000 1.236 51 I HN 0.494 nan 8.210 nan 0.000 0.452 52 K N 4.332 124.794 120.400 0.103 0.000 2.168 52 K HA 0.345 4.664 4.320 -0.003 0.000 0.258 52 K C 0.347 177.005 176.600 0.098 0.000 1.010 52 K CA -0.348 55.995 56.287 0.093 0.000 0.929 52 K CB 0.285 32.821 32.500 0.059 0.000 0.998 52 K HN 0.576 nan 8.250 nan 0.000 0.479 53 N N 0.049 118.814 118.700 0.108 0.000 2.741 53 N HA -0.243 4.495 4.740 -0.003 0.000 0.250 53 N C 0.145 175.698 175.510 0.071 0.000 1.115 53 N CA 0.273 53.375 53.050 0.086 0.000 0.724 53 N CB -1.196 37.311 38.487 0.035 0.000 1.090 53 N HN 0.492 nan 8.380 nan 0.000 0.558 54 F N 0.569 120.476 119.950 -0.072 0.000 2.146 54 F HA 0.136 4.662 4.527 -0.003 0.000 0.298 54 F C 0.557 176.116 175.800 -0.401 0.000 1.096 54 F CA 1.239 59.076 58.000 -0.272 0.000 1.275 54 F CB 0.199 38.981 39.000 -0.363 0.000 1.008 54 F HN -0.020 nan 8.300 nan 0.000 0.480 55 F N 0.003 120.121 119.950 0.280 0.000 2.458 55 F HA 0.339 4.865 4.527 -0.002 0.000 0.330 55 F C 0.750 176.603 175.800 0.088 0.000 1.082 55 F CA -1.005 57.101 58.000 0.176 0.000 0.995 55 F CB 0.909 40.021 39.000 0.185 0.000 1.170 55 F HN -0.225 nan 8.300 nan 0.000 0.478 56 S N 0.371 116.217 115.700 0.243 0.000 2.608 56 S HA 0.117 4.586 4.470 -0.003 0.000 0.261 56 S C 0.997 175.686 174.600 0.149 0.000 1.314 56 S CA -0.577 57.709 58.200 0.144 0.000 0.992 56 S CB 0.942 64.199 63.200 0.095 0.000 0.935 56 S HN 0.802 nan 8.310 nan 0.000 0.564 57 E N 0.935 121.196 120.200 0.101 0.000 2.110 57 E HA -0.207 4.141 4.350 -0.003 0.000 0.193 57 E C 1.521 178.168 176.600 0.078 0.000 0.988 57 E CA 1.566 58.018 56.400 0.087 0.000 0.804 57 E CB -0.194 29.545 29.700 0.065 0.000 0.745 57 E HN 0.866 nan 8.360 nan 0.000 0.458 58 D N 0.195 120.639 120.400 0.073 0.000 2.144 58 D HA -0.194 4.444 4.640 -0.003 0.000 0.200 58 D C 1.465 177.807 176.300 0.070 0.000 0.978 58 D CA 0.909 54.947 54.000 0.064 0.000 0.833 58 D CB -0.481 40.353 40.800 0.056 0.000 0.961 58 D HN 0.241 nan 8.370 nan 0.000 0.470 59 E N 0.464 120.720 120.200 0.093 0.000 2.077 59 E HA -0.100 4.248 4.350 -0.003 0.000 0.193 59 E C 2.449 179.060 176.600 0.018 0.000 0.989 59 E CA 0.797 57.246 56.400 0.081 0.000 0.800 59 E CB 0.109 29.911 29.700 0.170 0.000 0.746 59 E HN 0.129 nan 8.360 nan 0.000 0.452 60 V N 1.393 121.337 119.914 0.049 0.000 2.295 60 V HA -0.266 3.852 4.120 -0.003 0.000 0.246 60 V C 2.247 178.360 176.094 0.032 0.000 1.049 60 V CA 1.564 63.875 62.300 0.019 0.000 1.024 60 V CB -0.420 31.446 31.823 0.072 0.000 0.648 60 V HN 0.279 nan 8.190 nan 0.000 0.447 61 I N -0.279 120.321 120.570 0.049 0.000 2.208 61 I HA -0.197 3.971 4.170 -0.003 0.000 0.245 61 I C 1.238 177.380 176.117 0.041 0.000 1.097 61 I CA 1.005 62.335 61.300 0.049 0.000 1.363 61 I CB -0.425 37.603 38.000 0.047 0.000 1.051 61 I HN 0.362 nan 8.210 nan 0.000 0.413 65 K N 1.449 121.918 120.400 0.116 0.000 2.057 65 K HA -0.036 4.282 4.320 -0.003 0.000 0.207 65 K C 2.014 178.646 176.600 0.054 0.000 1.049 65 K CA 1.455 57.801 56.287 0.099 0.000 0.931 65 K CB -0.103 32.406 32.500 0.015 0.000 0.714 65 K HN 0.228 nan 8.250 nan 0.000 0.440 66 A N 2.122 124.879 122.820 -0.106 0.000 1.883 66 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 66 A C 2.201 179.844 177.584 0.098 0.000 1.186 66 A CA 1.754 53.653 52.037 -0.230 0.000 0.624 66 A CB -0.807 17.658 19.000 -0.892 0.000 0.822 66 A HN 0.476 nan 8.150 nan 0.000 0.444 67 I N -4.821 115.848 120.570 0.165 0.000 2.394 67 I HA -0.122 4.046 4.170 -0.003 0.000 0.251 67 I C 2.102 178.203 176.117 -0.027 0.000 1.136 67 I CA 1.571 62.908 61.300 0.061 0.000 1.425 67 I CB -0.428 37.426 38.000 -0.243 0.000 1.079 67 I HN 0.116 nan 8.210 nan 0.000 0.425 68 F N 1.682 121.751 119.950 0.198 0.000 2.335 68 F HA 0.062 4.587 4.527 -0.003 0.000 0.296 68 F C 2.515 178.354 175.800 0.064 0.000 1.091 68 F CA 1.084 59.165 58.000 0.136 0.000 1.399 68 F CB -0.395 38.658 39.000 0.089 0.000 1.067 68 F HN 0.036 nan 8.300 nan 0.000 0.520 69 E N 0.050 120.358 120.200 0.181 0.000 2.110 69 E HA -0.215 4.133 4.350 -0.003 0.000 0.193 69 E C 2.092 178.741 176.600 0.081 0.000 0.988 69 E CA 1.035 57.493 56.400 0.097 0.000 0.804 69 E CB -0.324 29.398 29.700 0.036 0.000 0.745 69 E HN 0.236 nan 8.360 nan 0.000 0.458 70 L N 1.425 122.711 121.223 0.106 0.000 2.046 70 L HA -0.231 4.108 4.340 -0.003 0.000 0.208 70 L C 2.402 179.302 176.870 0.049 0.000 1.077 70 L CA 1.841 56.743 54.840 0.104 0.000 0.747 70 L CB -0.483 41.679 42.059 0.172 0.000 0.896 70 L HN 0.085 nan 8.230 nan 0.000 0.432 71 Q N -0.914 118.897 119.800 0.018 0.000 2.112 71 Q HA -0.303 4.036 4.340 -0.003 0.000 0.206 71 Q C 1.879 177.842 176.000 -0.061 0.000 0.987 71 Q CA 2.294 58.023 55.803 -0.122 0.000 0.858 71 Q CB -0.158 28.364 28.738 -0.360 0.000 0.905 71 Q HN 0.678 nan 8.270 nan 0.000 0.420 72 D N -0.743 119.660 120.400 0.005 0.000 2.149 72 D HA -0.121 4.517 4.640 -0.003 0.000 0.201 72 D C 1.990 178.293 176.300 0.005 0.000 0.972 72 D CA 1.511 55.517 54.000 0.009 0.000 0.835 72 D CB -0.106 40.715 40.800 0.035 0.000 0.966 72 D HN 0.324 nan 8.370 nan 0.000 0.476 73 S N 0.016 115.726 115.700 0.016 0.000 2.423 73 S HA -0.155 4.313 4.470 -0.003 0.000 0.231 73 S C 1.902 176.507 174.600 0.009 0.000 1.014 73 S CA 0.958 59.168 58.200 0.017 0.000 0.965 73 S CB -0.816 62.402 63.200 0.030 0.000 0.785 73 S HN 0.551 nan 8.310 nan 0.000 0.495 74 I N -0.824 119.746 120.570 -0.001 0.000 3.891 74 I HA 0.345 4.513 4.170 -0.003 0.000 0.331 74 I C 1.589 177.694 176.117 -0.021 0.000 1.406 74 I CA -0.589 60.706 61.300 -0.008 0.000 1.139 74 I CB -0.112 37.883 38.000 -0.007 0.000 1.056 74 I HN 0.132 nan 8.210 nan 0.000 0.399 75 K N 0.475 120.861 120.400 -0.022 0.000 2.113 75 K HA -0.156 4.163 4.320 -0.003 0.000 0.208 75 K C 0.577 177.165 176.600 -0.021 0.000 1.047 75 K CA 1.865 58.135 56.287 -0.028 0.000 0.928 75 K CB -0.429 32.059 32.500 -0.022 0.000 0.716 75 K HN 0.325 nan 8.250 nan 0.000 0.446 76 D N 1.084 121.476 120.400 -0.014 0.000 2.328 76 D HA 0.078 4.717 4.640 -0.003 0.000 0.221 76 D C -0.157 176.137 176.300 -0.011 0.000 1.072 76 D CA 0.024 54.018 54.000 -0.011 0.000 0.850 76 D CB 0.401 41.197 40.800 -0.007 0.000 0.922 76 D HN -0.024 nan 8.370 nan 0.000 0.516 77 V N 1.397 121.304 119.914 -0.013 0.000 2.614 77 V HA 0.333 4.451 4.120 -0.003 0.000 0.291 77 V C 0.473 176.557 176.094 -0.017 0.000 1.049 77 V CA -0.562 61.730 62.300 -0.013 0.000 1.038 77 V CB 1.282 33.097 31.823 -0.013 0.000 0.980 77 V HN 0.115 nan 8.190 nan 0.000 0.481 78 A N 4.393 127.203 122.820 -0.016 0.000 2.256 78 A HA 0.737 5.056 4.320 -0.003 0.000 0.317 78 A C -0.038 177.529 177.584 -0.028 0.000 1.318 78 A CA -0.219 51.807 52.037 -0.019 0.000 0.894 78 A CB 0.898 19.890 19.000 -0.013 0.000 1.165 78 A HN 0.819 nan 8.150 nan 0.000 0.525 79 S N 1.460 117.135 115.700 -0.041 0.000 2.548 79 S HA 0.331 4.799 4.470 -0.003 0.000 0.278 79 S C -0.374 174.162 174.600 -0.107 0.000 1.150 79 S CA -0.551 57.606 58.200 -0.072 0.000 0.907 79 S CB 1.079 64.235 63.200 -0.074 0.000 1.108 79 S HN 0.571 nan 8.310 nan 0.000 0.459 80 D N 2.733 123.042 120.400 -0.152 0.000 2.263 80 D HA -0.006 4.633 4.640 -0.003 0.000 0.208 80 D C 1.326 177.330 176.300 -0.494 0.000 0.971 80 D CA 1.054 54.930 54.000 -0.206 0.000 0.867 80 D CB 0.172 40.911 40.800 -0.102 0.000 0.929 80 D HN 0.558 nan 8.370 nan 0.000 0.492 81 K N -0.163 119.852 120.400 -0.642 0.000 2.365 81 K HA 0.028 4.347 4.320 -0.003 0.000 0.199 81 K C 0.231 176.799 176.600 -0.053 0.000 1.045 81 K CA 0.312 56.281 56.287 -0.531 0.000 0.962 81 K CB 0.617 32.922 32.500 -0.326 0.000 0.759 81 K HN -0.035 nan 8.250 nan 0.000 0.469 82 V N 3.305 123.183 119.914 -0.060 0.000 2.318 82 V HA 0.154 4.273 4.120 -0.003 0.000 0.271 82 V C -0.329 175.783 176.094 0.030 0.000 1.030 82 V CA -0.670 61.632 62.300 0.004 0.000 0.844 82 V CB 1.019 32.831 31.823 -0.019 0.000 1.015 82 V HN 0.087 nan 8.190 nan 0.000 0.460 83 I N 5.902 126.515 120.570 0.073 0.000 2.325 83 I HA 0.482 4.651 4.170 -0.003 0.000 0.291 83 I C 0.519 176.663 176.117 0.046 0.000 1.019 83 I CA -0.012 61.338 61.300 0.085 0.000 1.302 83 I CB 0.738 38.820 38.000 0.137 0.000 1.401 83 I HN 0.555 nan 8.210 nan 0.000 0.485 84 R N 3.355 123.875 120.500 0.033 0.000 2.778 84 R HA 0.614 4.952 4.340 -0.003 0.000 0.277 84 R C 0.057 176.370 176.300 0.022 0.000 0.977 84 R CA -0.743 55.367 56.100 0.016 0.000 0.950 84 R CB 1.336 31.637 30.300 0.003 0.000 1.165 84 R HN 0.711 nan 8.270 nan 0.000 0.474 85 E N 3.187 123.397 120.200 0.017 0.000 2.259 85 E HA 0.203 4.552 4.350 -0.003 0.000 0.281 85 E C -2.295 174.313 176.600 0.014 0.000 1.037 85 E CA -2.198 54.213 56.400 0.020 0.000 0.854 85 E CB -0.064 29.649 29.700 0.022 0.000 1.051 85 E HN 0.274 nan 8.360 nan 0.000 0.409 86 P HA 0.371 nan 4.420 nan 0.000 0.271 86 P C 0.752 178.058 177.300 0.009 0.000 1.216 86 P CA 1.425 64.531 63.100 0.011 0.000 0.776 86 P CB 1.274 32.982 31.700 0.012 0.000 0.881 87 E N 0.928 121.132 120.200 0.006 0.000 3.881 87 E HA -0.260 4.088 4.350 -0.003 0.000 0.165 87 E C 1.507 178.108 176.600 0.002 0.000 1.025 87 E CA 1.451 57.853 56.400 0.003 0.000 2.665 87 E CB -2.623 27.080 29.700 0.004 0.000 1.584 87 E HN 0.560 nan 8.360 nan 0.000 0.579 88 S N 0.966 116.668 115.700 0.003 0.000 2.414 88 S HA 0.119 4.587 4.470 -0.003 0.000 0.227 88 S C 1.368 175.967 174.600 -0.003 0.000 1.022 88 S CA 1.237 59.437 58.200 0.001 0.000 0.958 88 S CB 0.125 63.328 63.200 0.005 0.000 0.797 88 S HN 1.374 nan 8.310 nan 0.000 0.493 89 N N 1.282 119.981 118.700 -0.001 0.000 2.741 89 N HA -0.130 4.609 4.740 -0.003 0.000 0.251 89 N C -1.644 173.857 175.510 -0.015 0.000 1.112 89 N CA 0.651 53.697 53.050 -0.006 0.000 0.750 89 N CB -0.968 37.514 38.487 -0.008 0.000 1.119 89 N HN 0.464 nan 8.380 nan 0.000 0.561 90 D N 0.928 121.321 120.400 -0.013 0.000 2.382 90 D HA 0.227 4.866 4.640 -0.003 0.000 0.245 90 D C 0.767 177.044 176.300 -0.039 0.000 1.120 90 D CA 0.124 54.108 54.000 -0.028 0.000 0.890 90 D CB 0.832 41.626 40.800 -0.011 0.000 1.201 90 D HN 0.202 nan 8.370 nan 0.000 0.433 91 I N 3.109 123.622 120.570 -0.095 0.000 2.452 91 I HA 0.041 4.210 4.170 -0.003 0.000 0.287 91 I C 1.713 177.786 176.117 -0.074 0.000 1.079 91 I CA -0.145 61.089 61.300 -0.110 0.000 1.387 91 I CB 0.790 38.666 38.000 -0.207 0.000 1.404 91 I HN 0.087 nan 8.210 nan 0.000 0.522 92 R N 3.046 123.572 120.500 0.044 0.000 2.250 92 R HA 0.319 4.657 4.340 -0.003 0.000 0.194 92 R C -0.165 176.239 176.300 0.174 0.000 0.927 92 R CA 0.205 56.383 56.100 0.131 0.000 1.052 92 R CB 0.483 30.828 30.300 0.074 0.000 1.055 92 R HN 0.542 nan 8.270 nan 0.000 0.537 93 S N 0.112 115.873 115.700 0.102 0.000 2.556 93 S HA 0.602 5.070 4.470 -0.003 0.000 0.271 93 S C -0.786 173.797 174.600 -0.028 0.000 1.135 93 S CA -0.610 57.572 58.200 -0.029 0.000 0.858 93 S CB 2.551 65.618 63.200 -0.223 0.000 1.114 93 S HN 0.018 nan 8.310 nan 0.000 0.468 94 I N 2.179 122.675 120.570 -0.124 0.000 2.468 94 I HA 0.412 4.580 4.170 -0.003 0.000 0.285 94 I C -1.329 174.710 176.117 -0.130 0.000 1.039 94 I CA -0.369 60.893 61.300 -0.064 0.000 1.074 94 I CB 1.086 39.077 38.000 -0.014 0.000 1.228 94 I HN 0.452 nan 8.210 nan 0.000 0.436 95 F N 3.950 123.918 119.950 0.030 0.000 2.371 95 F HA 0.361 4.887 4.527 -0.003 0.000 0.329 95 F C 1.524 177.434 175.800 0.184 0.000 1.107 95 F CA 0.245 58.322 58.000 0.130 0.000 1.137 95 F CB 0.333 39.471 39.000 0.230 0.000 1.214 95 F HN 0.544 nan 8.300 nan 0.000 0.536 96 H N 0.020 119.278 119.070 0.312 0.000 2.969 96 H HA -0.145 4.410 4.556 -0.003 0.000 0.269 96 H C 1.121 176.468 175.328 0.031 0.000 1.230 96 H CA 0.520 56.692 56.048 0.207 0.000 1.123 96 H CB -0.701 29.162 29.762 0.168 0.000 1.289 96 H HN 0.517 nan 8.280 nan 0.000 0.364 97 V N -0.754 119.196 119.914 0.060 0.000 2.913 97 V HA -0.178 3.941 4.120 -0.003 0.000 0.260 97 V C 2.488 178.602 176.094 0.034 0.000 1.098 97 V CA 2.027 64.328 62.300 0.000 0.000 1.121 97 V CB -0.673 31.044 31.823 -0.177 0.000 0.714 97 V HN 0.663 nan 8.190 nan 0.000 0.487 98 H N 0.367 119.415 119.070 -0.038 0.000 2.495 98 H HA -0.045 4.510 4.556 -0.002 0.000 0.287 98 H C 1.901 177.192 175.328 -0.062 0.000 1.033 98 H CA 1.820 57.844 56.048 -0.041 0.000 1.307 98 H CB 0.225 29.914 29.762 -0.122 0.000 1.401 98 H HN 0.586 nan 8.280 nan 0.000 0.555 99 Q N 0.383 119.757 119.800 -0.710 0.000 2.477 99 Q HA 0.046 4.384 4.340 -0.003 0.000 0.252 99 Q C 0.997 176.900 176.000 -0.162 0.000 0.869 99 Q CA 0.437 55.941 55.803 -0.499 0.000 0.969 99 Q CB 0.873 29.143 28.738 -0.780 0.000 1.144 99 Q HN 0.200 nan 8.270 nan 0.000 0.577 100 D N 0.460 120.804 120.400 -0.093 0.000 2.348 100 D HA 0.072 4.711 4.640 -0.003 0.000 0.211 100 D C -0.698 175.641 176.300 0.066 0.000 0.998 100 D CA 0.540 54.558 54.000 0.029 0.000 0.873 100 D CB 0.344 41.189 40.800 0.074 0.000 0.925 100 D HN 0.239 nan 8.370 nan 0.000 0.524 101 D N -0.490 119.970 120.400 0.100 0.000 2.757 101 D HA 0.200 4.838 4.640 -0.003 0.000 0.249 101 D C 0.839 177.241 176.300 0.170 0.000 1.168 101 D CA -0.642 53.462 54.000 0.174 0.000 0.870 101 D CB 1.288 42.278 40.800 0.316 0.000 1.411 101 D HN -0.354 nan 8.370 nan 0.000 0.525 102 N N 0.764 119.539 118.700 0.125 0.000 2.104 102 N HA -0.212 4.527 4.740 -0.003 0.000 0.190 102 N C 1.440 176.989 175.510 0.065 0.000 1.024 102 N CA 1.060 54.161 53.050 0.084 0.000 0.853 102 N CB -0.199 38.329 38.487 0.069 0.000 1.008 102 N HN 0.504 nan 8.380 nan 0.000 0.424 103 Y N 0.637 120.898 120.300 -0.066 0.000 2.128 103 Y HA -0.196 4.353 4.550 -0.003 0.000 0.284 103 Y C 1.920 177.649 175.900 -0.285 0.000 1.154 103 Y CA 1.670 59.626 58.100 -0.240 0.000 1.149 103 Y CB -0.509 37.683 38.460 -0.446 0.000 0.976 103 Y HN -0.083 nan 8.280 nan 0.000 0.505 104 F N 0.186 120.230 119.950 0.158 0.000 2.456 104 F HA -0.095 4.430 4.527 -0.003 0.000 0.298 104 F C 2.603 178.407 175.800 0.007 0.000 1.104 104 F CA 1.387 59.428 58.000 0.068 0.000 1.435 104 F CB -0.723 38.346 39.000 0.115 0.000 1.078 104 F HN 0.142 nan 8.300 nan 0.000 0.546 105 Q N 0.564 120.450 119.800 0.142 0.000 2.084 105 Q HA -0.217 4.121 4.340 -0.003 0.000 0.202 105 Q C 1.511 177.530 176.000 0.031 0.000 0.978 105 Q CA 1.980 57.835 55.803 0.087 0.000 0.844 105 Q CB -0.079 28.692 28.738 0.056 0.000 0.898 105 Q HN 0.238 nan 8.270 nan 0.000 0.426 106 D N -0.461 119.903 120.400 -0.061 0.000 2.144 106 D HA -0.122 4.516 4.640 -0.003 0.000 0.200 106 D C 1.934 178.177 176.300 -0.096 0.000 0.978 106 D CA 1.027 54.967 54.000 -0.100 0.000 0.833 106 D CB -0.044 40.637 40.800 -0.198 0.000 0.961 106 D HN 0.142 nan 8.370 nan 0.000 0.470 107 V N 1.377 121.194 119.914 -0.161 0.000 2.295 107 V HA -0.233 3.886 4.120 -0.003 0.000 0.246 107 V C 2.527 178.675 176.094 0.091 0.000 1.049 107 V CA 1.798 64.064 62.300 -0.057 0.000 1.024 107 V CB -0.848 30.925 31.823 -0.083 0.000 0.648 107 V HN 0.184 nan 8.190 nan 0.000 0.447 108 A N 0.145 123.035 122.820 0.116 0.000 2.019 108 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 108 A C 1.838 179.547 177.584 0.209 0.000 1.164 108 A CA 1.817 53.961 52.037 0.177 0.000 0.644 108 A CB -0.517 18.563 19.000 0.134 0.000 0.805 108 A HN 0.589 nan 8.150 nan 0.000 0.449 109 N N 0.640 119.413 118.700 0.122 0.000 2.314 109 N HA 0.003 4.742 4.740 -0.003 0.000 0.200 109 N C -0.320 175.225 175.510 0.059 0.000 1.135 109 N CA 0.013 53.117 53.050 0.090 0.000 0.835 109 N CB -0.053 38.470 38.487 0.059 0.000 0.989 109 N HN 0.493 nan 8.380 nan 0.000 0.478 110 D N 1.440 121.889 120.400 0.083 0.000 2.472 110 D HA -0.084 4.555 4.640 -0.003 0.000 0.248 110 D C 1.188 177.513 176.300 0.042 0.000 1.174 110 D CA 0.255 54.307 54.000 0.085 0.000 0.883 110 D CB 1.127 42.041 40.800 0.191 0.000 1.149 110 D HN 0.090 nan 8.370 nan 0.000 0.488 111 K N 4.204 124.611 120.400 0.012 0.000 2.113 111 K HA -0.210 4.109 4.320 -0.003 0.000 0.208 111 K C 1.819 178.393 176.600 -0.043 0.000 1.047 111 K CA 1.196 57.469 56.287 -0.023 0.000 0.928 111 K CB 0.193 32.675 32.500 -0.030 0.000 0.716 111 K HN 0.377 nan 8.250 nan 0.000 0.446 112 R N 0.171 120.647 120.500 -0.039 0.000 2.096 112 R HA -0.081 4.258 4.340 -0.003 0.000 0.235 112 R C 2.297 178.626 176.300 0.049 0.000 1.127 112 R CA 1.787 57.829 56.100 -0.097 0.000 0.968 112 R CB -0.303 29.820 30.300 -0.295 0.000 0.861 112 R HN 0.289 nan 8.270 nan 0.000 0.440 113 I N 0.395 121.035 120.570 0.117 0.000 2.277 113 I HA -0.225 3.944 4.170 -0.003 0.000 0.243 113 I C 2.156 178.143 176.117 -0.216 0.000 1.094 113 I CA 1.024 62.325 61.300 0.002 0.000 1.393 113 I CB -0.196 37.769 38.000 -0.058 0.000 1.078 113 I HN 0.105 nan 8.210 nan 0.000 0.417 114 L N 0.431 121.526 121.223 -0.214 0.000 2.079 114 L HA -0.249 4.090 4.340 -0.003 0.000 0.210 114 L C 2.101 178.876 176.870 -0.158 0.000 1.081 114 L CA 1.282 55.978 54.840 -0.240 0.000 0.752 114 L CB -0.742 41.239 42.059 -0.131 0.000 0.896 114 L HN 0.277 nan 8.230 nan 0.000 0.433 115 D N 0.181 120.517 120.400 -0.107 0.000 2.144 115 D HA -0.142 4.496 4.640 -0.003 0.000 0.199 115 D C 2.234 178.489 176.300 -0.076 0.000 0.984 115 D CA 1.221 55.174 54.000 -0.078 0.000 0.834 115 D CB -0.010 40.742 40.800 -0.080 0.000 0.955 115 D HN 0.321 nan 8.370 nan 0.000 0.465 116 I N 0.467 120.975 120.570 -0.104 0.000 2.233 116 I HA -0.186 3.983 4.170 -0.003 0.000 0.243 116 I C 2.493 178.536 176.117 -0.123 0.000 1.093 116 I CA 0.659 61.894 61.300 -0.109 0.000 1.380 116 I CB -0.220 37.719 38.000 -0.101 0.000 1.067 116 I HN -0.051 nan 8.210 nan 0.000 0.413 117 V N -1.038 118.758 119.914 -0.197 0.000 2.515 117 V HA -0.161 3.957 4.120 -0.003 0.000 0.250 117 V C 2.427 178.442 176.094 -0.131 0.000 1.058 117 V CA 1.277 63.453 62.300 -0.207 0.000 1.064 117 V CB -0.953 30.672 31.823 -0.330 0.000 0.675 117 V HN 0.300 nan 8.190 nan 0.000 0.461 118 R N -0.304 120.128 120.500 -0.113 0.000 2.096 118 R HA -0.146 4.192 4.340 -0.003 0.000 0.235 118 R C 2.393 178.677 176.300 -0.027 0.000 1.127 118 R CA 1.974 58.035 56.100 -0.065 0.000 0.968 118 R CB -0.592 29.676 30.300 -0.053 0.000 0.861 118 R HN 0.767 nan 8.270 nan 0.000 0.440 119 H N 0.653 119.674 119.070 -0.082 0.000 2.326 119 H HA -0.025 4.529 4.556 -0.003 0.000 0.301 119 H C 1.959 177.268 175.328 -0.033 0.000 1.081 119 H CA 1.609 57.625 56.048 -0.054 0.000 1.334 119 H CB -0.015 29.707 29.762 -0.067 0.000 1.385 119 H HN 0.038 nan 8.280 nan 0.000 0.504 120 L N -0.106 121.158 121.223 0.068 0.000 2.083 120 L HA -0.144 4.194 4.340 -0.003 0.000 0.209 120 L C 1.978 178.912 176.870 0.107 0.000 1.083 120 L CA 0.925 55.792 54.840 0.045 0.000 0.752 120 L CB -0.194 41.779 42.059 -0.145 0.000 0.899 120 L HN 0.353 nan 8.230 nan 0.000 0.433 121 L N -0.519 120.704 121.223 0.001 0.000 2.567 121 L HA 0.178 4.517 4.340 -0.003 0.000 0.225 121 L C 1.341 178.115 176.870 -0.161 0.000 1.119 121 L CA 0.304 55.072 54.840 -0.121 0.000 0.871 121 L CB -0.386 41.569 42.059 -0.173 0.000 1.036 121 L HN 0.443 nan 8.230 nan 0.000 0.459 122 G N 1.271 110.038 108.800 -0.055 0.000 2.283 122 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.280 122 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.280 122 G C 0.217 175.079 174.900 -0.064 0.000 1.029 122 G CA 0.595 45.666 45.100 -0.049 0.000 0.840 122 G HN 0.559 nan 8.290 nan 0.000 0.505 123 S N -2.204 113.450 115.700 -0.078 0.000 2.655 123 S HA 0.589 5.058 4.470 -0.003 0.000 0.266 123 S C -0.923 173.653 174.600 -0.040 0.000 1.149 123 S CA -0.581 57.585 58.200 -0.056 0.000 0.818 123 S CB 1.534 64.695 63.200 -0.064 0.000 1.130 123 S HN 0.055 nan 8.310 nan 0.000 0.476 124 D N 0.518 120.908 120.400 -0.015 0.000 2.361 124 D HA 0.521 5.159 4.640 -0.003 0.000 0.239 124 D C 0.334 176.651 176.300 0.029 0.000 1.200 124 D CA 0.239 54.242 54.000 0.006 0.000 0.915 124 D CB 1.341 42.153 40.800 0.019 0.000 1.170 124 D HN 0.907 nan 8.370 nan 0.000 0.444 125 V N -1.190 118.758 119.914 0.056 0.000 3.141 125 V HA 0.839 4.958 4.120 -0.003 0.000 0.312 125 V C -1.219 174.992 176.094 0.195 0.000 1.157 125 V CA -0.892 61.464 62.300 0.093 0.000 1.041 125 V CB 1.763 33.609 31.823 0.039 0.000 1.071 125 V HN 0.593 nan 8.190 nan 0.000 0.441 126 Y N -0.431 119.893 120.300 0.040 0.000 2.615 126 Y HA 0.874 5.423 4.550 -0.003 0.000 0.341 126 Y C -1.003 174.856 175.900 -0.068 0.000 1.089 126 Y CA -1.754 56.352 58.100 0.010 0.000 1.049 126 Y CB 1.390 39.844 38.460 -0.009 0.000 1.296 126 Y HN 0.513 nan 8.280 nan 0.000 0.470 127 V N 2.959 122.703 119.914 -0.284 0.000 2.408 127 V HA 0.061 4.180 4.120 -0.003 0.000 0.267 127 V C 0.834 176.607 176.094 -0.535 0.000 1.047 127 V CA 0.119 62.033 62.300 -0.642 0.000 0.937 127 V CB 0.272 31.541 31.823 -0.923 0.000 0.999 127 V HN 1.066 nan 8.190 nan 0.000 0.472 128 H N 3.654 122.293 119.070 -0.718 0.000 2.403 128 H HA 0.118 4.673 4.556 -0.002 0.000 0.298 128 H C 0.801 175.944 175.328 -0.308 0.000 1.059 128 H CA 1.811 57.561 56.048 -0.498 0.000 1.363 128 H CB 0.447 29.800 29.762 -0.681 0.000 1.410 128 H HN 0.676 nan 8.280 nan 0.000 0.528 129 Q N 0.104 119.638 119.800 -0.443 0.000 2.545 129 Q HA 0.341 4.680 4.340 -0.003 0.000 0.273 129 Q C -1.732 174.158 176.000 -0.184 0.000 0.975 129 Q CA -0.350 55.328 55.803 -0.209 0.000 0.876 129 Q CB 1.629 30.338 28.738 -0.048 0.000 1.472 129 Q HN 0.359 nan 8.270 nan 0.000 0.389 130 S N 2.275 118.017 115.700 0.069 0.000 2.595 130 S HA 0.949 5.417 4.470 -0.003 0.000 0.281 130 S C -1.283 173.418 174.600 0.168 0.000 1.117 130 S CA -0.833 57.398 58.200 0.053 0.000 0.873 130 S CB 2.109 65.319 63.200 0.016 0.000 1.108 130 S HN 0.830 nan 8.310 nan 0.000 0.477 131 R N 0.704 121.242 120.500 0.063 0.000 2.604 131 R HA 0.548 4.887 4.340 -0.003 0.000 0.261 131 R C -1.852 174.331 176.300 -0.195 0.000 1.080 131 R CA -0.885 55.129 56.100 -0.143 0.000 0.917 131 R CB 0.650 30.698 30.300 -0.420 0.000 1.252 131 R HN 0.637 nan 8.270 nan 0.000 0.456 132 I N 2.381 122.748 120.570 -0.338 0.000 2.342 132 I HA 0.253 4.421 4.170 -0.003 0.000 0.291 132 I C -0.368 175.451 176.117 -0.496 0.000 1.010 132 I CA -0.842 60.175 61.300 -0.472 0.000 1.308 132 I CB 1.343 38.947 38.000 -0.659 0.000 1.400 132 I HN 0.459 nan 8.210 nan 0.000 0.488 133 N N 6.255 124.673 118.700 -0.469 0.000 2.417 133 N HA 0.309 5.048 4.740 -0.003 0.000 0.274 133 N C -1.315 173.932 175.510 -0.438 0.000 0.987 133 N CA -0.518 52.322 53.050 -0.349 0.000 0.912 133 N CB 1.444 39.809 38.487 -0.205 0.000 1.177 133 N HN 0.354 nan 8.380 nan 0.000 0.490 134 Y N 1.078 121.313 120.300 -0.108 0.000 2.404 134 Y HA 0.299 4.848 4.550 -0.002 0.000 0.344 134 Y C 0.713 176.613 175.900 -0.000 0.000 0.970 134 Y CA -0.375 57.692 58.100 -0.056 0.000 1.180 134 Y CB 1.150 39.578 38.460 -0.054 0.000 1.138 134 Y HN 0.077 nan 8.280 nan 0.000 0.510 135 K N 5.597 126.081 120.400 0.140 0.000 2.687 135 K HA 0.320 4.639 4.320 -0.003 0.000 0.197 135 K C -2.920 173.751 176.600 0.118 0.000 1.049 135 K CA -1.861 54.487 56.287 0.103 0.000 1.030 135 K CB 1.327 33.853 32.500 0.045 0.000 1.261 135 K HN 0.337 nan 8.250 nan 0.000 0.565 136 P HA -0.083 nan 4.420 nan 0.000 0.270 136 P C 0.451 177.791 177.300 0.067 0.000 1.227 136 P CA -0.075 63.098 63.100 0.121 0.000 0.788 136 P CB 0.494 32.271 31.700 0.129 0.000 0.926 137 G N 0.815 109.618 108.800 0.005 0.000 2.368 137 G HA2 0.060 4.018 3.960 -0.003 0.000 0.233 137 G HA3 0.060 4.018 3.960 -0.003 0.000 0.233 137 G C -0.249 174.616 174.900 -0.058 0.000 1.267 137 G CA -0.123 44.867 45.100 -0.184 0.000 0.873 137 G HN 0.493 nan 8.290 nan 0.000 0.539 138 F N -1.482 118.505 119.950 0.061 0.000 2.825 138 F HA -0.183 4.342 4.527 -0.002 0.000 0.358 138 F C 1.220 177.045 175.800 0.042 0.000 0.639 138 F CA 1.463 59.491 58.000 0.048 0.000 1.153 138 F CB -1.362 37.656 39.000 0.030 0.000 1.610 138 F HN 0.400 nan 8.300 nan 0.000 0.305 139 K N 0.781 121.273 120.400 0.155 0.000 2.208 139 K HA 0.762 5.081 4.320 -0.003 0.000 0.247 139 K C 0.483 177.126 176.600 0.072 0.000 0.953 139 K CA -0.088 56.268 56.287 0.115 0.000 0.837 139 K CB 1.818 34.383 32.500 0.108 0.000 1.131 139 K HN 0.385 nan 8.250 nan 0.000 0.431 140 G N 0.121 108.955 108.800 0.057 0.000 3.421 140 G HA2 0.060 4.018 3.960 -0.003 0.000 0.686 140 G HA3 0.060 4.018 3.960 -0.003 0.000 0.686 140 G C -0.283 174.628 174.900 0.019 0.000 1.056 140 G CA -0.220 44.898 45.100 0.030 0.000 0.891 140 G HN 0.743 nan 8.290 nan 0.000 0.514 141 K N 2.415 122.819 120.400 0.007 0.000 2.117 141 K HA 0.818 5.136 4.320 -0.003 0.000 0.240 141 K C 0.836 177.419 176.600 -0.028 0.000 1.031 141 K CA 0.206 56.491 56.287 -0.003 0.000 0.909 141 K CB 0.454 32.952 32.500 -0.004 0.000 1.097 141 K HN 1.133 nan 8.250 nan 0.000 0.492 142 E N -0.430 119.748 120.200 -0.037 0.000 2.481 142 E HA 0.205 4.553 4.350 -0.003 0.000 0.263 142 E C -1.137 175.410 176.600 -0.089 0.000 0.992 142 E CA 0.624 56.981 56.400 -0.071 0.000 0.938 142 E CB -0.140 29.523 29.700 -0.062 0.000 0.933 142 E HN 0.547 nan 8.360 nan 0.000 0.453 143 F N 3.523 123.395 119.950 -0.131 0.000 2.445 143 F HA 0.271 4.796 4.527 -0.003 0.000 0.348 143 F C 0.124 175.812 175.800 -0.185 0.000 1.125 143 F CA -1.442 56.477 58.000 -0.136 0.000 0.983 143 F CB 0.803 39.738 39.000 -0.109 0.000 1.198 143 F HN 0.391 nan 8.300 nan 0.000 0.436 144 D N 1.511 121.829 120.400 -0.137 0.000 2.419 144 D HA 0.042 4.680 4.640 -0.003 0.000 0.236 144 D C 0.001 176.276 176.300 -0.042 0.000 1.165 144 D CA 0.621 54.551 54.000 -0.116 0.000 0.882 144 D CB 0.695 41.486 40.800 -0.014 0.000 1.201 144 D HN 0.611 nan 8.370 nan 0.000 0.443 145 W N 2.052 123.351 121.300 -0.001 0.000 2.391 145 W HA 0.058 4.716 4.660 -0.003 0.000 0.339 145 W C 1.284 177.800 176.519 -0.005 0.000 1.252 145 W CA 0.457 57.769 57.345 -0.055 0.000 1.304 145 W CB 0.076 29.489 29.460 -0.078 0.000 1.179 145 W HN 0.324 nan 8.180 nan 0.000 0.567 146 H N -0.722 118.320 119.070 -0.046 0.000 3.003 146 H HA 0.370 4.925 4.556 -0.002 0.000 0.327 146 H C -1.539 173.685 175.328 -0.172 0.000 1.353 146 H CA -1.203 54.772 56.048 -0.121 0.000 1.142 146 H CB 1.112 30.778 29.762 -0.160 0.000 1.864 146 H HN 0.208 nan 8.280 nan 0.000 0.529 147 S N 0.401 116.051 115.700 -0.084 0.000 2.429 147 S HA 0.158 4.626 4.470 -0.003 0.000 0.302 147 S C 0.186 174.787 174.600 0.002 0.000 1.115 147 S CA -0.446 57.746 58.200 -0.014 0.000 1.095 147 S CB 0.574 63.825 63.200 0.085 0.000 0.987 147 S HN 0.521 nan 8.310 nan 0.000 0.474 148 D N 3.593 123.969 120.400 -0.040 0.000 2.123 148 D HA -0.121 4.518 4.640 -0.003 0.000 0.196 148 D C 1.341 177.184 176.300 -0.762 0.000 0.992 148 D CA 1.152 54.827 54.000 -0.542 0.000 0.833 148 D CB -0.275 39.936 40.800 -0.981 0.000 0.954 148 D HN 0.712 nan 8.370 nan 0.000 0.455 149 F N 2.002 121.722 119.950 -0.383 0.000 2.161 149 F HA -0.191 4.335 4.527 -0.002 0.000 0.300 149 F C 2.175 178.034 175.800 0.099 0.000 1.089 149 F CA 1.352 59.328 58.000 -0.040 0.000 1.282 149 F CB 0.036 39.064 39.000 0.048 0.000 1.010 149 F HN -0.147 nan 8.300 nan 0.000 0.485 150 E N -0.206 120.049 120.200 0.091 0.000 2.085 150 E HA -0.191 4.158 4.350 -0.003 0.000 0.194 150 E C 2.071 178.683 176.600 0.020 0.000 0.994 150 E CA 1.917 58.397 56.400 0.132 0.000 0.801 150 E CB -0.345 29.438 29.700 0.138 0.000 0.743 150 E HN 0.411 nan 8.360 nan 0.000 0.453 151 T N 0.268 114.797 114.554 -0.042 0.000 2.737 151 T HA -0.137 4.212 4.350 -0.003 0.000 0.265 151 T C 1.361 176.142 174.700 0.135 0.000 1.038 151 T CA 1.230 63.338 62.100 0.014 0.000 1.144 151 T CB -0.299 68.554 68.868 -0.025 0.000 0.866 151 T HN 0.301 nan 8.240 nan 0.000 0.434 152 W N 1.275 122.596 121.300 0.034 0.000 2.342 152 W HA -0.049 4.609 4.660 -0.003 0.000 0.297 152 W C 2.314 178.806 176.519 -0.045 0.000 1.213 152 W CA 0.668 58.020 57.345 0.013 0.000 1.251 152 W CB -1.527 27.910 29.460 -0.039 0.000 1.136 152 W HN 0.510 nan 8.180 nan 0.000 0.526 153 H N -0.310 118.666 119.070 -0.157 0.000 2.256 153 H HA -0.139 4.416 4.556 -0.002 0.000 0.299 153 H C 2.159 177.552 175.328 0.108 0.000 1.071 153 H CA 3.200 59.108 56.048 -0.232 0.000 1.280 153 H CB -0.410 28.844 29.762 -0.846 0.000 1.370 153 H HN -0.202 nan 8.280 nan 0.000 0.490 154 V N 0.680 120.640 119.914 0.077 0.000 2.295 154 V HA -0.194 3.924 4.120 -0.003 0.000 0.246 154 V C 1.982 178.136 176.094 0.099 0.000 1.049 154 V CA 2.409 64.774 62.300 0.108 0.000 1.024 154 V CB -0.396 31.516 31.823 0.149 0.000 0.648 154 V HN 0.541 nan 8.190 nan 0.000 0.447 155 E N -0.734 119.532 120.200 0.111 0.000 2.340 155 E HA -0.043 4.305 4.350 -0.003 0.000 0.194 155 E C 0.893 177.555 176.600 0.103 0.000 0.996 155 E CA 0.689 57.147 56.400 0.096 0.000 0.869 155 E CB 0.158 29.918 29.700 0.100 0.000 0.835 155 E HN 0.574 nan 8.360 nan 0.000 0.493 156 D N -0.223 120.270 120.400 0.155 0.000 2.500 156 D HA 0.159 4.798 4.640 -0.003 0.000 0.217 156 D C 0.750 177.129 176.300 0.132 0.000 1.159 156 D CA 0.558 54.648 54.000 0.151 0.000 0.828 156 D CB 1.285 42.237 40.800 0.253 0.000 1.039 156 D HN 0.150 nan 8.370 nan 0.000 0.512 163 A N 0.808 123.670 122.820 0.070 0.000 2.469 163 A HA 0.844 5.162 4.320 -0.003 0.000 0.299 163 A C -0.924 176.729 177.584 0.116 0.000 1.098 163 A CA -0.655 51.403 52.037 0.035 0.000 0.737 163 A CB 1.347 20.327 19.000 -0.034 0.000 1.312 163 A HN 0.247 nan 8.150 nan 0.000 0.414 164 I N 0.924 121.524 120.570 0.050 0.000 2.534 164 I HA 0.282 4.450 4.170 -0.003 0.000 0.288 164 I C -0.197 175.870 176.117 -0.084 0.000 1.077 164 I CA -0.366 60.960 61.300 0.043 0.000 1.051 164 I CB 2.389 40.419 38.000 0.050 0.000 1.234 164 I HN 0.516 nan 8.210 nan 0.000 0.425 165 S N 4.523 120.050 115.700 -0.288 0.000 2.537 165 S HA 0.540 5.008 4.470 -0.003 0.000 0.275 165 S C -0.263 174.067 174.600 -0.450 0.000 1.272 165 S CA -0.557 57.294 58.200 -0.582 0.000 1.050 165 S CB 1.613 64.172 63.200 -1.068 0.000 0.961 165 S HN 0.319 nan 8.310 nan 0.000 0.496 166 V N 2.855 122.540 119.914 -0.382 0.000 2.407 166 V HA 0.485 4.603 4.120 -0.003 0.000 0.291 166 V C -0.142 175.900 176.094 -0.086 0.000 1.018 166 V CA -0.594 61.625 62.300 -0.135 0.000 0.842 166 V CB 1.682 33.497 31.823 -0.013 0.000 0.996 166 V HN 0.816 nan 8.190 nan 0.000 0.426 167 S N 6.295 122.060 115.700 0.108 0.000 2.474 167 S HA 0.664 5.133 4.470 -0.003 0.000 0.321 167 S C -0.597 174.071 174.600 0.113 0.000 1.080 167 S CA -0.517 57.816 58.200 0.222 0.000 1.106 167 S CB 0.390 63.816 63.200 0.377 0.000 0.984 167 S HN 0.557 nan 8.310 nan 0.000 0.464 168 I N 4.582 125.204 120.570 0.087 0.000 2.307 168 I HA 0.381 4.550 4.170 -0.003 0.000 0.289 168 I C 0.648 176.795 176.117 0.050 0.000 1.021 168 I CA -0.664 60.676 61.300 0.067 0.000 1.224 168 I CB 1.225 39.258 38.000 0.056 0.000 1.376 168 I HN 0.714 nan 8.210 nan 0.000 0.470 169 A N 7.391 130.240 122.820 0.050 0.000 2.454 169 A HA 0.410 4.728 4.320 -0.003 0.000 0.260 169 A C 0.568 178.164 177.584 0.020 0.000 1.106 169 A CA -0.019 52.032 52.037 0.023 0.000 0.780 169 A CB 0.140 19.143 19.000 0.005 0.000 1.044 169 A HN 0.886 nan 8.150 nan 0.000 0.498 170 L N 2.397 123.625 121.223 0.010 0.000 2.857 170 L HA 0.181 4.520 4.340 -0.003 0.000 0.249 170 L C 0.657 177.562 176.870 0.059 0.000 1.172 170 L CA 0.279 55.134 54.840 0.025 0.000 0.980 170 L CB -0.143 41.918 42.059 0.003 0.000 1.299 170 L HN 0.816 nan 8.230 nan 0.000 0.535 171 S N -3.221 112.504 115.700 0.042 0.000 2.618 171 S HA 0.458 4.927 4.470 -0.003 0.000 0.277 171 S C -1.003 173.593 174.600 -0.007 0.000 1.138 171 S CA -1.043 57.192 58.200 0.059 0.000 0.844 171 S CB 2.057 65.318 63.200 0.101 0.000 1.127 171 S HN -0.100 nan 8.310 nan 0.000 0.474 172 D N 1.901 122.286 120.400 -0.024 0.000 2.455 172 D HA 0.207 4.846 4.640 -0.003 0.000 0.241 172 D C -0.519 175.544 176.300 -0.394 0.000 1.138 172 D CA 0.498 54.353 54.000 -0.242 0.000 0.877 172 D CB 0.143 40.748 40.800 -0.324 0.000 1.187 172 D HN 0.517 nan 8.370 nan 0.000 0.451 173 N N 2.002 120.419 118.700 -0.473 0.000 2.527 173 N HA 0.127 4.866 4.740 -0.003 0.000 0.236 173 N C -1.431 173.753 175.510 -0.544 0.000 0.999 173 N CA -0.297 52.524 53.050 -0.383 0.000 0.935 173 N CB 0.032 38.395 38.487 -0.207 0.000 1.132 173 N HN 0.205 nan 8.380 nan 0.000 0.511 174 Y N -0.058 120.011 120.300 -0.385 0.000 2.488 174 Y HA 0.193 4.741 4.550 -0.003 0.000 0.325 174 Y C 1.991 177.575 175.900 -0.527 0.000 1.204 174 Y CA -0.750 56.981 58.100 -0.614 0.000 1.229 174 Y CB 1.121 38.741 38.460 -1.400 0.000 1.274 174 Y HN 0.502 nan 8.280 nan 0.000 0.493 175 S N 0.595 116.147 115.700 -0.246 0.000 2.399 175 S HA -0.212 4.257 4.470 -0.003 0.000 0.231 175 S C 1.220 175.765 174.600 -0.090 0.000 1.022 175 S CA 1.614 59.751 58.200 -0.106 0.000 0.983 175 S CB -0.801 62.423 63.200 0.039 0.000 0.803 175 S HN 0.667 nan 8.310 nan 0.000 0.480 176 F N 2.049 122.011 119.950 0.020 0.000 2.695 176 F HA 0.479 5.005 4.527 -0.003 0.000 0.303 176 F C 0.720 176.516 175.800 -0.007 0.000 1.091 176 F CA -0.599 57.392 58.000 -0.015 0.000 1.300 176 F CB -0.574 38.390 39.000 -0.061 0.000 1.071 176 F HN 0.247 nan 8.300 nan 0.000 0.578 177 N N 0.717 119.335 118.700 -0.137 0.000 2.458 177 N HA 0.253 4.992 4.740 -0.003 0.000 0.274 177 N C 0.894 176.401 175.510 -0.006 0.000 1.242 177 N CA 0.013 53.077 53.050 0.023 0.000 0.904 177 N CB 0.041 38.546 38.487 0.029 0.000 1.206 177 N HN 0.418 nan 8.380 nan 0.000 0.510 178 G N 1.328 110.116 108.800 -0.018 0.000 2.289 178 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.280 178 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.280 178 G C -2.549 172.305 174.900 -0.077 0.000 1.089 178 G CA -0.307 44.766 45.100 -0.045 0.000 0.939 178 G HN 0.496 nan 8.290 nan 0.000 0.499 179 P HA 0.450 nan 4.420 nan 0.000 0.274 179 P C 0.884 178.104 177.300 -0.133 0.000 1.246 179 P CA -0.780 62.253 63.100 -0.112 0.000 0.795 179 P CB 1.228 32.855 31.700 -0.122 0.000 1.006 183 I N 3.954 124.554 120.570 0.050 0.000 2.301 183 I HA 0.312 4.480 4.170 -0.003 0.000 0.292 183 I C -1.979 174.194 176.117 0.093 0.000 1.046 183 I CA -1.584 59.692 61.300 -0.040 0.000 1.282 183 I CB 1.114 38.975 38.000 -0.231 0.000 1.409 183 I HN 0.272 nan 8.210 nan 0.000 0.484 184 P HA 0.036 nan 4.420 nan 0.000 0.269 184 P C 0.881 178.302 177.300 0.201 0.000 1.209 184 P CA 0.490 63.748 63.100 0.264 0.000 0.776 184 P CB 0.945 32.786 31.700 0.236 0.000 0.876 185 G N 2.317 111.281 108.800 0.274 0.000 2.212 185 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.266 185 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.266 185 G C 1.146 176.221 174.900 0.292 0.000 0.978 185 G CA 0.712 45.991 45.100 0.297 0.000 0.632 185 G HN 0.633 nan 8.290 nan 0.000 0.537 186 S N 0.859 116.736 115.700 0.295 0.000 2.453 186 S HA -0.107 4.361 4.470 -0.003 0.000 0.231 186 S C 2.047 176.784 174.600 0.228 0.000 1.005 186 S CA 1.482 59.830 58.200 0.246 0.000 0.949 186 S CB -0.646 62.629 63.200 0.124 0.000 0.774 186 S HN 1.001 nan 8.310 nan 0.000 0.510 187 H N 1.722 120.831 119.070 0.064 0.000 2.489 187 H HA 0.064 4.618 4.556 -0.003 0.000 0.295 187 H C 1.002 176.278 175.328 -0.087 0.000 1.082 187 H CA 1.436 57.485 56.048 0.002 0.000 1.295 187 H CB -1.141 28.602 29.762 -0.031 0.000 1.380 187 H HN 0.555 nan 8.280 nan 0.000 0.548 188 N N -0.516 117.839 118.700 -0.575 0.000 2.461 188 N HA 0.031 4.770 4.740 -0.003 0.000 0.188 188 N C -0.917 174.094 175.510 -0.832 0.000 1.134 188 N CA -0.035 52.555 53.050 -0.766 0.000 0.878 188 N CB 0.203 38.121 38.487 -0.948 0.000 0.972 188 N HN 0.247 nan 8.380 nan 0.000 0.456 189 Y N -0.489 119.774 120.300 -0.063 0.000 2.386 189 Y HA 0.310 4.858 4.550 -0.003 0.000 0.334 189 Y C -0.964 174.976 175.900 0.065 0.000 1.002 189 Y CA -1.203 56.898 58.100 0.002 0.000 1.068 189 Y CB 0.747 39.189 38.460 -0.030 0.000 1.203 189 Y HN -0.131 nan 8.280 nan 0.000 0.443 190 F N 4.023 124.024 119.950 0.084 0.000 2.404 190 F HA 0.585 5.110 4.527 -0.003 0.000 0.358 190 F C -0.622 175.233 175.800 0.091 0.000 1.120 190 F CA -1.155 56.877 58.000 0.055 0.000 1.144 190 F CB 0.655 39.685 39.000 0.050 0.000 1.133 190 F HN 0.216 nan 8.300 nan 0.000 0.495 191 V N 6.057 125.623 119.914 -0.580 0.000 2.320 191 V HA 0.145 4.263 4.120 -0.003 0.000 0.265 191 V C 0.261 175.899 176.094 -0.760 0.000 1.048 191 V CA -0.577 61.442 62.300 -0.469 0.000 0.865 191 V CB 0.582 32.246 31.823 -0.266 0.000 1.043 191 V HN 0.809 nan 8.190 nan 0.000 0.474 192 S N 5.434 120.850 115.700 -0.473 0.000 2.429 192 S HA 0.149 4.617 4.470 -0.003 0.000 0.292 192 S C 0.295 174.826 174.600 -0.116 0.000 1.183 192 S CA -0.549 57.519 58.200 -0.221 0.000 1.088 192 S CB -0.421 62.827 63.200 0.081 0.000 1.018 192 S HN 0.783 nan 8.310 nan 0.000 0.511 193 C N 4.801 124.040 119.300 -0.102 0.000 2.656 193 C HA 0.496 4.954 4.460 -0.003 0.000 0.391 193 C C 1.224 176.217 174.990 0.006 0.000 1.300 193 C CA -0.748 58.244 59.018 -0.044 0.000 2.302 193 C CB -0.014 27.706 27.740 -0.033 0.000 2.655 193 C HN 0.807 nan 8.230 nan 0.000 0.656 213 V N 3.119 123.037 119.914 0.007 0.000 2.406 213 V HA 0.452 4.571 4.120 -0.003 0.000 0.272 213 V C -1.300 174.804 176.094 0.017 0.000 1.043 213 V CA -1.346 60.970 62.300 0.027 0.000 0.915 213 V CB 1.562 33.397 31.823 0.021 0.000 0.988 213 V HN 0.395 nan 8.190 nan 0.000 0.466 214 P HA 0.203 nan 4.420 nan 0.000 0.272 214 P C -0.824 176.471 177.300 -0.008 0.000 1.230 214 P CA -0.396 62.691 63.100 -0.022 0.000 0.788 214 P CB 0.678 32.349 31.700 -0.048 0.000 0.949 215 D N -0.886 119.497 120.400 -0.027 0.000 2.354 215 D HA 0.060 4.699 4.640 -0.003 0.000 0.247 215 D C 0.967 177.246 176.300 -0.034 0.000 1.138 215 D CA -0.599 53.389 54.000 -0.020 0.000 0.958 215 D CB 0.572 41.358 40.800 -0.024 0.000 1.144 215 D HN 0.331 nan 8.370 nan 0.000 0.458 216 E N -0.334 119.853 120.200 -0.023 0.000 2.118 216 E HA -0.280 4.069 4.350 -0.003 0.000 0.195 216 E C 1.638 178.200 176.600 -0.064 0.000 0.992 216 E CA 1.174 57.552 56.400 -0.036 0.000 0.804 216 E CB -0.067 29.623 29.700 -0.017 0.000 0.741 216 E HN 0.744 nan 8.360 nan 0.000 0.458 217 E N 0.853 121.020 120.200 -0.056 0.000 2.058 217 E HA -0.193 4.155 4.350 -0.003 0.000 0.194 217 E C 2.002 178.547 176.600 -0.092 0.000 0.997 217 E CA 1.551 57.912 56.400 -0.066 0.000 0.801 217 E CB 0.062 29.731 29.700 -0.051 0.000 0.746 217 E HN 0.025 nan 8.360 nan 0.000 0.450 218 S N 0.744 116.387 115.700 -0.095 0.000 2.368 218 S HA -0.128 4.341 4.470 -0.003 0.000 0.225 218 S C 1.984 176.486 174.600 -0.164 0.000 1.030 218 S CA 1.145 59.272 58.200 -0.122 0.000 0.999 218 S CB -0.254 62.879 63.200 -0.112 0.000 0.844 218 S HN 0.275 nan 8.310 nan 0.000 0.459 219 L N 0.864 121.982 121.223 -0.175 0.000 2.083 219 L HA -0.072 4.266 4.340 -0.003 0.000 0.209 219 L C 2.715 179.432 176.870 -0.255 0.000 1.083 219 L CA 1.125 55.803 54.840 -0.271 0.000 0.752 219 L CB -0.426 41.438 42.059 -0.325 0.000 0.899 219 L HN 0.206 nan 8.230 nan 0.000 0.433 220 R N -0.054 120.339 120.500 -0.178 0.000 2.081 220 R HA -0.221 4.118 4.340 -0.003 0.000 0.235 220 R C 2.247 178.455 176.300 -0.154 0.000 1.131 220 R CA 1.724 57.735 56.100 -0.149 0.000 0.960 220 R CB -0.261 29.977 30.300 -0.103 0.000 0.856 220 R HN 0.412 nan 8.270 nan 0.000 0.436 221 E N 0.911 121.015 120.200 -0.160 0.000 2.077 221 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 221 E C 1.940 178.404 176.600 -0.227 0.000 0.989 221 E CA 0.972 57.264 56.400 -0.179 0.000 0.800 221 E CB 0.011 29.601 29.700 -0.182 0.000 0.746 221 E HN 0.264 nan 8.360 nan 0.000 0.452 222 L N 0.301 121.377 121.223 -0.244 0.000 2.093 222 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 222 L C 2.601 179.350 176.870 -0.201 0.000 1.085 222 L CA 1.380 56.070 54.840 -0.250 0.000 0.755 222 L CB -0.435 41.490 42.059 -0.223 0.000 0.904 222 L HN 0.198 nan 8.230 nan 0.000 0.435 223 T N -0.750 113.674 114.554 -0.217 0.000 2.746 223 T HA -0.220 4.128 4.350 -0.003 0.000 0.267 223 T C 1.987 176.616 174.700 -0.119 0.000 1.039 223 T CA 1.389 63.380 62.100 -0.181 0.000 1.142 223 T CB -0.189 68.556 68.868 -0.205 0.000 0.866 223 T HN 0.288 nan 8.240 nan 0.000 0.444 224 R N 0.741 121.168 120.500 -0.122 0.000 2.073 224 R HA -0.011 4.328 4.340 -0.003 0.000 0.234 224 R C 2.342 178.594 176.300 -0.081 0.000 1.134 224 R CA 1.383 57.428 56.100 -0.091 0.000 0.952 224 R CB -0.453 29.790 30.300 -0.094 0.000 0.850 224 R HN 0.366 nan 8.270 nan 0.000 0.433 225 I N 0.314 120.817 120.570 -0.113 0.000 2.226 225 I HA -0.155 4.013 4.170 -0.003 0.000 0.245 225 I C 2.401 178.501 176.117 -0.029 0.000 1.100 225 I CA 1.524 62.772 61.300 -0.087 0.000 1.374 225 I CB -0.488 37.407 38.000 -0.175 0.000 1.057 225 I HN 0.437 nan 8.210 nan 0.000 0.413 226 G N -0.415 108.368 108.800 -0.029 0.000 2.534 226 G HA2 0.082 4.040 3.960 -0.003 0.000 0.217 226 G HA3 0.082 4.040 3.960 -0.003 0.000 0.217 226 G C 1.438 176.346 174.900 0.012 0.000 1.128 226 G CA 0.700 45.809 45.100 0.015 0.000 0.784 226 G HN 0.605 nan 8.290 nan 0.000 0.542 227 G N -1.897 106.897 108.800 -0.010 0.000 2.176 227 G HA2 0.313 4.272 3.960 -0.003 0.000 0.253 227 G HA3 0.313 4.272 3.960 -0.003 0.000 0.253 227 G C 0.715 175.616 174.900 0.001 0.000 0.979 227 G CA 0.653 45.752 45.100 -0.002 0.000 0.641 227 G HN 1.959 nan 8.290 nan 0.000 0.530 228 G N -1.255 107.541 108.800 -0.007 0.000 2.351 228 G HA2 0.493 4.451 3.960 -0.003 0.000 0.279 228 G HA3 0.493 4.451 3.960 -0.003 0.000 0.279 228 G C -1.681 173.219 174.900 0.000 0.000 1.297 228 G CA -0.203 44.898 45.100 0.001 0.000 0.886 228 G HN 0.843 nan 8.290 nan 0.000 0.493 229 I N 1.063 121.650 120.570 0.028 0.000 2.465 229 I HA 0.573 4.741 4.170 -0.003 0.000 0.291 229 I C 0.012 176.169 176.117 0.068 0.000 1.014 229 I CA -0.768 60.563 61.300 0.053 0.000 1.093 229 I CB 1.375 39.437 38.000 0.102 0.000 1.267 229 I HN 0.402 nan 8.210 nan 0.000 0.431 230 S N 4.789 120.521 115.700 0.053 0.000 2.489 230 S HA 0.671 5.139 4.470 -0.003 0.000 0.291 230 S C -0.084 174.468 174.600 -0.079 0.000 1.151 230 S CA -0.575 57.638 58.200 0.021 0.000 1.082 230 S CB 2.092 65.331 63.200 0.065 0.000 1.019 230 S HN 0.346 nan 8.310 nan 0.000 0.492 231 V N 4.282 124.168 119.914 -0.046 0.000 2.465 231 V HA 0.277 4.395 4.120 -0.003 0.000 0.263 231 V C -2.550 173.509 176.094 -0.057 0.000 0.981 231 V CA -1.681 60.574 62.300 -0.074 0.000 0.838 231 V CB 0.492 32.294 31.823 -0.035 0.000 1.068 231 V HN 0.640 nan 8.190 nan 0.000 0.458 232 P HA 0.319 nan 4.420 nan 0.000 0.265 232 P C 0.072 177.343 177.300 -0.048 0.000 1.193 232 P CA 0.488 63.577 63.100 -0.019 0.000 0.765 232 P CB 0.564 32.259 31.700 -0.008 0.000 0.823 233 T N -0.595 113.936 114.554 -0.038 0.000 2.883 233 T HA 0.874 5.222 4.350 -0.003 0.000 0.296 233 T C -0.256 174.395 174.700 -0.082 0.000 1.117 233 T CA -0.617 61.429 62.100 -0.089 0.000 1.006 233 T CB 2.175 70.985 68.868 -0.096 0.000 1.191 233 T HN 0.644 nan 8.240 nan 0.000 0.508 234 G N 0.502 109.214 108.800 -0.147 0.000 2.328 234 G HA2 0.418 4.376 3.960 -0.003 0.000 0.299 234 G HA3 0.418 4.376 3.960 -0.003 0.000 0.299 234 G C -1.664 173.141 174.900 -0.157 0.000 1.435 234 G CA -1.166 43.870 45.100 -0.107 0.000 0.865 234 G HN 0.811 nan 8.290 nan 0.000 0.601 235 K N 0.069 120.412 120.400 -0.095 0.000 2.219 235 K HA 0.611 4.930 4.320 -0.003 0.000 0.258 235 K C 0.966 177.547 176.600 -0.032 0.000 1.008 235 K CA 0.357 56.595 56.287 -0.082 0.000 0.928 235 K CB 0.931 33.419 32.500 -0.021 0.000 0.983 235 K HN 0.980 nan 8.250 nan 0.000 0.484 236 A N 0.879 123.688 122.820 -0.018 0.000 2.587 236 A HA 0.306 4.624 4.320 -0.003 0.000 0.235 236 A C 1.228 178.854 177.584 0.070 0.000 1.044 236 A CA 1.036 53.087 52.037 0.024 0.000 0.754 236 A CB -0.872 18.151 19.000 0.039 0.000 0.968 236 A HN 0.909 nan 8.150 nan 0.000 0.509 237 G N 1.078 109.938 108.800 0.101 0.000 2.213 237 G HA2 -0.153 3.806 3.960 -0.003 0.000 0.226 237 G HA3 -0.153 3.806 3.960 -0.003 0.000 0.226 237 G C 0.568 175.628 174.900 0.268 0.000 0.992 237 G CA 0.638 45.868 45.100 0.217 0.000 0.632 237 G HN 2.099 nan 8.290 nan 0.000 0.511 238 S N -0.371 115.414 115.700 0.143 0.000 2.585 238 S HA 0.654 5.122 4.470 -0.003 0.000 0.273 238 S C 0.041 174.700 174.600 0.099 0.000 1.339 238 S CA -0.071 58.202 58.200 0.122 0.000 1.028 238 S CB 2.543 65.781 63.200 0.064 0.000 0.906 238 S HN 1.073 nan 8.310 nan 0.000 0.528 239 V N 2.012 121.962 119.914 0.061 0.000 2.540 239 V HA 0.519 4.637 4.120 -0.003 0.000 0.302 239 V C -0.189 175.931 176.094 0.044 0.000 1.035 239 V CA -0.577 61.706 62.300 -0.028 0.000 0.873 239 V CB 2.077 33.685 31.823 -0.358 0.000 0.992 239 V HN 1.077 nan 8.190 nan 0.000 0.428 240 T N 6.231 120.839 114.554 0.090 0.000 2.786 240 T HA 0.666 5.014 4.350 -0.003 0.000 0.283 240 T C -0.565 174.279 174.700 0.240 0.000 0.992 240 T CA -0.311 61.902 62.100 0.188 0.000 0.954 240 T CB 0.974 69.958 68.868 0.194 0.000 0.934 240 T HN 0.276 nan 8.240 nan 0.000 0.440 241 L N 4.934 126.307 121.223 0.251 0.000 2.295 241 L HA 0.737 5.076 4.340 -0.003 0.000 0.285 241 L C -0.496 176.656 176.870 0.470 0.000 1.035 241 L CA -0.659 54.323 54.840 0.236 0.000 0.806 241 L CB 0.492 42.619 42.059 0.114 0.000 1.214 241 L HN 0.654 nan 8.230 nan 0.000 0.426 242 F N -0.366 119.722 119.950 0.230 0.000 2.591 242 F HA 0.595 5.120 4.527 -0.003 0.000 0.309 242 F C -0.232 175.707 175.800 0.231 0.000 1.098 242 F CA -1.126 57.018 58.000 0.239 0.000 0.937 242 F CB 0.979 40.048 39.000 0.117 0.000 1.250 242 F HN 0.368 nan 8.300 nan 0.000 0.447 243 E N 1.490 121.889 120.200 0.331 0.000 2.418 243 E HA 0.027 4.375 4.350 -0.003 0.000 0.261 243 E C 1.221 177.975 176.600 0.255 0.000 1.070 243 E CA 0.900 57.444 56.400 0.241 0.000 0.931 243 E CB 1.594 31.333 29.700 0.065 0.000 0.954 243 E HN 0.925 nan 8.360 nan 0.000 0.439 244 S N 3.321 119.173 115.700 0.253 0.000 2.392 244 S HA -0.292 4.176 4.470 -0.003 0.000 0.232 244 S C 1.311 176.067 174.600 0.260 0.000 1.041 244 S CA 1.984 60.382 58.200 0.329 0.000 1.026 244 S CB -0.077 63.374 63.200 0.420 0.000 0.845 244 S HN 0.600 nan 8.310 nan 0.000 0.465 245 N N 0.673 119.496 118.700 0.206 0.000 2.203 245 N HA 0.215 4.954 4.740 -0.003 0.000 0.207 245 N C -0.066 175.581 175.510 0.229 0.000 1.130 245 N CA 0.074 53.245 53.050 0.202 0.000 0.861 245 N CB 0.316 38.835 38.487 0.054 0.000 1.005 245 N HN 0.370 nan 8.380 nan 0.000 0.507 249 G N -0.251 108.241 108.800 -0.513 0.000 2.430 249 G HA2 0.563 4.521 3.960 -0.003 0.000 0.300 249 G HA3 0.563 4.521 3.960 -0.003 0.000 0.300 249 G C -1.600 172.929 174.900 -0.618 0.000 1.330 249 G CA -0.214 44.477 45.100 -0.682 0.000 0.813 249 G HN 1.381 nan 8.290 nan 0.000 0.487 250 S N -1.403 114.010 115.700 -0.479 0.000 2.547 250 S HA 0.768 5.237 4.470 -0.003 0.000 0.270 250 S C -0.092 174.363 174.600 -0.242 0.000 1.150 250 S CA 0.208 58.218 58.200 -0.317 0.000 0.850 250 S CB 1.269 64.354 63.200 -0.192 0.000 1.118 250 S HN 1.907 nan 8.310 nan 0.000 0.461 251 T N -0.062 114.391 114.554 -0.168 0.000 2.788 251 T HA 0.626 4.975 4.350 -0.003 0.000 0.280 251 T C 0.779 175.443 174.700 -0.060 0.000 0.984 251 T CA 0.023 62.064 62.100 -0.099 0.000 0.972 251 T CB 0.325 69.162 68.868 -0.053 0.000 1.039 251 T HN 1.509 nan 8.240 nan 0.000 0.530 252 S N 0.654 116.338 115.700 -0.025 0.000 2.608 252 S HA 0.231 4.700 4.470 -0.003 0.000 0.261 252 S C -0.011 174.604 174.600 0.024 0.000 1.314 252 S CA -0.840 57.362 58.200 0.003 0.000 0.992 252 S CB 0.011 63.225 63.200 0.022 0.000 0.935 252 S HN 0.890 nan 8.310 nan 0.000 0.564 253 N N 0.411 119.136 118.700 0.042 0.000 2.476 253 N HA 0.328 5.067 4.740 -0.003 0.000 0.257 253 N C 0.018 175.584 175.510 0.094 0.000 0.970 253 N CA -0.980 52.103 53.050 0.055 0.000 0.938 253 N CB 0.455 38.960 38.487 0.030 0.000 1.144 253 N HN 0.761 nan 8.380 nan 0.000 0.500 254 I N 0.472 121.116 120.570 0.122 0.000 3.914 254 I HA 0.326 4.494 4.170 -0.003 0.000 0.333 254 I C 0.191 176.434 176.117 0.210 0.000 1.449 254 I CA -0.405 61.031 61.300 0.226 0.000 1.135 254 I CB -0.101 38.009 38.000 0.183 0.000 1.073 254 I HN 0.332 nan 8.210 nan 0.000 0.401 255 T N -2.364 112.158 114.554 -0.052 0.000 2.950 255 T HA 0.548 4.896 4.350 -0.003 0.000 0.288 255 T C -2.161 172.023 174.700 -0.861 0.000 1.035 255 T CA -1.873 60.105 62.100 -0.204 0.000 1.028 255 T CB 1.941 70.916 68.868 0.178 0.000 1.109 255 T HN -0.150 nan 8.240 nan 0.000 0.514 256 P HA 0.098 nan 4.420 nan 0.000 0.241 256 P C -0.259 176.763 177.300 -0.464 0.000 1.191 256 P CA 0.176 62.766 63.100 -0.850 0.000 0.771 256 P CB -0.377 31.046 31.700 -0.461 0.000 0.929 257 Y N 2.366 122.576 120.300 -0.150 0.000 2.587 257 Y HA 0.133 4.681 4.550 -0.002 0.000 0.344 257 Y C -1.544 174.354 175.900 -0.003 0.000 1.061 257 Y CA -2.232 55.872 58.100 0.006 0.000 1.370 257 Y CB -0.669 37.869 38.460 0.131 0.000 1.163 257 Y HN 0.082 nan 8.280 nan 0.000 0.527 258 P HA 0.242 nan 4.420 nan 0.000 0.275 258 P C -0.528 176.838 177.300 0.110 0.000 1.266 258 P CA -0.507 62.652 63.100 0.099 0.000 0.793 258 P CB 0.806 32.574 31.700 0.114 0.000 1.074 259 R N -0.124 120.422 120.500 0.076 0.000 2.772 259 R HA 0.273 4.611 4.340 -0.003 0.000 0.358 259 R C -0.342 175.969 176.300 0.018 0.000 1.143 259 R CA -0.466 55.657 56.100 0.038 0.000 1.153 259 R CB -0.131 30.173 30.300 0.008 0.000 1.329 259 R HN 0.406 nan 8.270 nan 0.000 0.615 260 N N 2.982 121.706 118.700 0.040 0.000 2.492 260 N HA 0.035 4.773 4.740 -0.003 0.000 0.260 260 N C -0.354 175.116 175.510 -0.066 0.000 1.215 260 N CA 0.491 53.522 53.050 -0.031 0.000 0.923 260 N CB 0.664 39.160 38.487 0.015 0.000 1.092 260 N HN 0.406 nan 8.380 nan 0.000 0.448 261 N N 0.410 119.026 118.700 -0.140 0.000 2.708 261 N HA 0.315 5.054 4.740 -0.003 0.000 0.257 261 N C -1.944 173.490 175.510 -0.126 0.000 1.373 261 N CA -0.704 52.296 53.050 -0.083 0.000 0.843 261 N CB 1.282 39.757 38.487 -0.019 0.000 1.503 261 N HN 0.293 nan 8.380 nan 0.000 0.504 262 L N 0.931 122.129 121.223 -0.041 0.000 2.333 262 L HA 0.715 5.054 4.340 -0.003 0.000 0.280 262 L C -1.411 175.514 176.870 0.092 0.000 1.004 262 L CA -0.585 54.240 54.840 -0.025 0.000 0.820 262 L CB 0.914 42.972 42.059 -0.001 0.000 1.247 262 L HN 0.650 nan 8.230 nan 0.000 0.416 266 Y N 3.117 123.194 120.300 -0.372 0.000 2.335 266 Y HA 0.635 5.184 4.550 -0.002 0.000 0.339 266 Y C 0.449 176.120 175.900 -0.383 0.000 0.987 266 Y CA -0.211 57.672 58.100 -0.362 0.000 1.140 266 Y CB 1.477 39.786 38.460 -0.253 0.000 1.173 266 Y HN 0.687 nan 8.280 nan 0.000 0.486 267 N N 1.159 119.592 118.700 -0.446 0.000 2.361 267 N HA 0.222 4.961 4.740 -0.003 0.000 0.302 267 N C -0.693 174.693 175.510 -0.208 0.000 1.074 267 N CA -0.487 52.320 53.050 -0.404 0.000 0.850 267 N CB 1.546 39.688 38.487 -0.575 0.000 1.228 267 N HN 0.518 nan 8.380 nan 0.000 0.491 268 S N 1.565 117.219 115.700 -0.077 0.000 2.549 268 S HA 0.015 4.484 4.470 -0.003 0.000 0.286 268 S C 1.710 176.406 174.600 0.160 0.000 1.314 268 S CA -0.286 57.908 58.200 -0.009 0.000 1.062 268 S CB 0.091 63.220 63.200 -0.117 0.000 0.865 268 S HN 0.447 nan 8.310 nan 0.000 0.498 269 V N 2.835 122.846 119.914 0.163 0.000 2.867 269 V HA 0.035 4.153 4.120 -0.003 0.000 0.260 269 V C 1.610 177.743 176.094 0.065 0.000 1.099 269 V CA 1.118 63.506 62.300 0.146 0.000 1.122 269 V CB -0.757 31.108 31.823 0.071 0.000 0.708 269 V HN 0.710 nan 8.190 nan 0.000 0.490 270 K N 1.156 121.582 120.400 0.042 0.000 2.444 270 K HA 0.151 4.469 4.320 -0.003 0.000 0.193 270 K C 0.841 177.473 176.600 0.053 0.000 1.024 270 K CA 0.502 56.805 56.287 0.027 0.000 1.077 270 K CB -0.370 32.130 32.500 -0.000 0.000 0.833 270 K HN 0.597 nan 8.250 nan 0.000 0.517 271 N N 1.005 119.759 118.700 0.089 0.000 2.497 271 N HA 0.072 4.811 4.740 -0.003 0.000 0.284 271 N C -0.709 174.905 175.510 0.173 0.000 1.459 271 N CA -0.195 52.930 53.050 0.125 0.000 0.899 271 N CB 0.368 38.913 38.487 0.096 0.000 1.316 271 N HN -0.062 nan 8.380 nan 0.000 0.500 272 R N 0.118 120.704 120.500 0.142 0.000 2.734 272 R HA 0.175 4.513 4.340 -0.003 0.000 0.266 272 R C 0.162 176.544 176.300 0.137 0.000 1.044 272 R CA -0.155 56.024 56.100 0.132 0.000 1.128 272 R CB 0.753 31.037 30.300 -0.026 0.000 1.010 272 R HN 0.215 nan 8.270 nan 0.000 0.461 273 L N 2.466 123.776 121.223 0.145 0.000 2.485 273 L HA 0.067 4.405 4.340 -0.003 0.000 0.275 273 L C 0.794 177.701 176.870 0.062 0.000 1.207 273 L CA -0.158 54.759 54.840 0.128 0.000 0.855 273 L CB 0.167 42.302 42.059 0.128 0.000 1.114 273 L HN 0.466 nan 8.230 nan 0.000 0.485 274 V N -0.765 119.172 119.914 0.038 0.000 3.485 274 V HA 0.508 4.626 4.120 -0.003 0.000 0.293 274 V C 0.135 176.150 176.094 -0.132 0.000 1.253 274 V CA -1.084 61.181 62.300 -0.059 0.000 0.991 274 V CB 1.117 32.883 31.823 -0.095 0.000 1.252 274 V HN 0.637 nan 8.190 nan 0.000 0.473 275 E N 1.108 121.181 120.200 -0.213 0.000 2.390 275 E HA 0.299 4.648 4.350 -0.003 0.000 0.261 275 E C -2.488 173.931 176.600 -0.302 0.000 1.076 275 E CA -1.690 54.586 56.400 -0.207 0.000 0.905 275 E CB 0.066 29.654 29.700 -0.187 0.000 0.984 275 E HN 0.522 nan 8.360 nan 0.000 0.427 276 P HA -0.091 nan 4.420 nan 0.000 0.262 276 P C 0.079 177.264 177.300 -0.191 0.000 1.182 276 P CA 0.487 63.519 63.100 -0.114 0.000 0.761 276 P CB 0.109 31.786 31.700 -0.040 0.000 0.795 277 F N 1.126 120.975 119.950 -0.169 0.000 2.502 277 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 277 F C 2.358 178.121 175.800 -0.061 0.000 1.111 277 F CA 1.435 59.337 58.000 -0.164 0.000 1.445 277 F CB -0.666 38.102 39.000 -0.387 0.000 1.081 277 F HN 0.286 nan 8.300 nan 0.000 0.558 278 S N -0.406 115.353 115.700 0.098 0.000 2.469 278 S HA 0.021 4.489 4.470 -0.003 0.000 0.238 278 S C 2.064 176.686 174.600 0.036 0.000 0.998 278 S CA 0.811 59.056 58.200 0.075 0.000 0.957 278 S CB -0.719 62.515 63.200 0.058 0.000 0.764 278 S HN 0.593 nan 8.310 nan 0.000 0.514 279 G N 0.318 109.115 108.800 -0.005 0.000 2.179 279 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.260 279 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.260 279 G C 0.453 175.338 174.900 -0.026 0.000 0.977 279 G CA 0.131 45.215 45.100 -0.027 0.000 0.641 279 G HN 1.092 nan 8.290 nan 0.000 0.533 280 G N -0.711 108.079 108.800 -0.016 0.000 2.563 280 G HA2 0.538 4.497 3.960 -0.003 0.000 0.283 280 G HA3 0.538 4.497 3.960 -0.003 0.000 0.283 280 G C 0.054 174.939 174.900 -0.026 0.000 1.309 280 G CA -0.308 44.784 45.100 -0.013 0.000 1.022 280 G HN 0.294 nan 8.290 nan 0.000 0.501 281 E N 0.127 120.313 120.200 -0.023 0.000 2.349 281 E HA 0.147 4.495 4.350 -0.003 0.000 0.265 281 E C -0.057 176.522 176.600 -0.035 0.000 1.064 281 E CA -0.243 56.139 56.400 -0.031 0.000 0.886 281 E CB 1.195 30.878 29.700 -0.028 0.000 1.036 281 E HN 0.286 nan 8.360 nan 0.000 0.413 282 K N 1.943 122.318 120.400 -0.043 0.000 2.485 282 K HA 0.005 4.323 4.320 -0.003 0.000 0.277 282 K C 0.547 177.107 176.600 -0.066 0.000 0.990 282 K CA 0.453 56.711 56.287 -0.049 0.000 0.994 282 K CB 0.518 32.986 32.500 -0.053 0.000 0.906 282 K HN 0.193 nan 8.250 nan 0.000 0.488 283 R N 2.614 123.066 120.500 -0.079 0.000 2.546 283 R HA 0.255 4.593 4.340 -0.003 0.000 0.266 283 R C -2.160 174.011 176.300 -0.215 0.000 1.086 283 R CA -1.896 54.122 56.100 -0.137 0.000 1.160 283 R CB -0.002 30.223 30.300 -0.125 0.000 1.138 283 R HN 0.429 nan 8.270 nan 0.000 0.567 284 P HA -0.052 nan 4.420 nan 0.000 0.269 284 P C 0.238 177.272 177.300 -0.443 0.000 1.217 284 P CA 0.089 62.930 63.100 -0.432 0.000 0.783 284 P CB 0.571 31.813 31.700 -0.765 0.000 0.898 285 E N 1.435 121.459 120.200 -0.294 0.000 2.118 285 E HA -0.241 4.107 4.350 -0.003 0.000 0.195 285 E C 1.496 177.938 176.600 -0.264 0.000 0.992 285 E CA 1.645 57.919 56.400 -0.210 0.000 0.804 285 E CB -0.831 28.786 29.700 -0.138 0.000 0.741 285 E HN 0.628 nan 8.360 nan 0.000 0.458 286 Y N -1.564 118.537 120.300 -0.332 0.000 2.571 286 Y HA 0.072 4.620 4.550 -0.003 0.000 0.294 286 Y C 1.499 177.298 175.900 -0.168 0.000 1.141 286 Y CA 0.319 58.243 58.100 -0.293 0.000 1.308 286 Y CB -0.124 38.168 38.460 -0.281 0.000 1.002 286 Y HN 0.019 nan 8.280 nan 0.000 0.551 287 I N 0.650 120.871 120.570 -0.582 0.000 2.927 287 I HA 0.302 4.470 4.170 -0.003 0.000 0.268 287 I C 0.706 176.648 176.117 -0.293 0.000 1.153 287 I CA 0.224 61.261 61.300 -0.439 0.000 1.459 287 I CB -0.695 36.988 38.000 -0.529 0.000 1.149 287 I HN 0.258 nan 8.210 nan 0.000 0.443 288 A N 0.920 123.546 122.820 -0.323 0.000 2.530 288 A HA 0.544 4.862 4.320 -0.003 0.000 0.279 288 A C -0.716 176.745 177.584 -0.205 0.000 1.109 288 A CA -0.345 51.444 52.037 -0.412 0.000 0.763 288 A CB 0.816 19.730 19.000 -0.144 0.000 1.257 288 A HN -0.141 nan 8.150 nan 0.000 0.424 289 V N 3.472 123.285 119.914 -0.167 0.000 2.585 289 V HA 0.154 4.272 4.120 -0.003 0.000 0.296 289 V C 1.232 177.383 176.094 0.096 0.000 1.035 289 V CA 0.650 62.991 62.300 0.069 0.000 1.084 289 V CB 0.746 32.688 31.823 0.198 0.000 0.953 289 V HN 0.969 nan 8.190 nan 0.000 0.483 290 R N 1.923 122.450 120.500 0.046 0.000 2.446 290 R HA 0.169 4.507 4.340 -0.003 0.000 0.254 290 R C 0.661 176.944 176.300 -0.027 0.000 0.918 290 R CA -0.295 55.809 56.100 0.006 0.000 1.069 290 R CB 0.615 30.909 30.300 -0.010 0.000 1.194 290 R HN 0.815 nan 8.270 nan 0.000 0.534 291 E N 2.384 122.586 120.200 0.003 0.000 2.452 291 E HA 0.042 4.390 4.350 -0.003 0.000 0.261 291 E C -0.621 175.925 176.600 -0.090 0.000 0.987 291 E CA 0.262 56.653 56.400 -0.015 0.000 0.926 291 E CB 0.563 30.286 29.700 0.039 0.000 0.934 291 E HN 0.048 nan 8.360 nan 0.000 0.452 292 K N 2.917 123.252 120.400 -0.108 0.000 2.211 292 K HA 0.407 4.725 4.320 -0.003 0.000 0.275 292 K C 0.122 176.651 176.600 -0.118 0.000 1.024 292 K CA 0.079 56.274 56.287 -0.153 0.000 0.887 292 K CB 0.824 33.241 32.500 -0.139 0.000 1.084 292 K HN 0.787 nan 8.250 nan 0.000 0.463 293 Q N 2.816 122.548 119.800 -0.114 0.000 2.262 293 Q HA 0.315 4.653 4.340 -0.003 0.000 0.298 293 Q C -1.702 174.192 176.000 -0.177 0.000 1.083 293 Q CA -0.709 55.027 55.803 -0.111 0.000 0.962 293 Q CB -1.149 27.545 28.738 -0.072 0.000 1.104 293 Q HN 0.704 nan 8.270 nan 0.000 0.376 294 P HA 0.376 nan 4.420 nan 0.000 0.271 294 P C 1.149 178.166 177.300 -0.470 0.000 1.216 294 P CA 0.236 63.065 63.100 -0.451 0.000 0.776 294 P CB 0.763 31.930 31.700 -0.888 0.000 0.881 295 V N 3.045 122.786 119.914 -0.288 0.000 2.469 295 V HA -0.225 3.894 4.120 -0.003 0.000 0.251 295 V C 1.308 177.334 176.094 -0.114 0.000 1.064 295 V CA 1.579 63.789 62.300 -0.150 0.000 1.066 295 V CB -1.807 29.983 31.823 -0.054 0.000 0.667 295 V HN 0.554 nan 8.190 nan 0.000 0.461 296 Y N 0.000 120.303 120.300 0.004 0.000 2.660 296 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 296 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 296 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 296 Y HN 0.000 nan 8.280 nan 0.000 0.758