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 2bbd_1_B DATA FIRST_RESID 2 DATA SEQUENCE GEIYTETLQQ TYAWTAGTNI PIKIPRNNFI RKIRVQLIGS ISNSGTAAVT DATA SEQUENCE LPSAPFPYNL VQTFNLSYEG SKTLYSVSGT GLGILXYYTT KGQNPAYPAP DATA SEQUENCE GTSVPASGSV NLNVXWEFDL ARFPATXVQN IILSILTGQA PSGVSINASF DATA SEQUENCE YITITYERVT AQEILSEGGL GADGEXPLAT VLPKVIEIPT FNVPASSAPI DATA SEQUENCE HVAYLQPGQI YKRQLVYVIN STSGINNTDP TEYELKIVRG VPTDKIKVSW DATA SEQUENCE AALQAENQAE YQVAPYSGAS AIIDFRKYFN GDLDLTHAPS DSIEYDLALQ DATA SEQUENCE NQDNVYSLYV SYVLPYYDQL AAL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.921 174.900 0.035 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 3 E N -0.381 119.848 120.200 0.048 0.000 2.384 3 E HA 0.315 4.667 4.350 0.003 0.000 0.266 3 E C -0.538 176.162 176.600 0.166 0.000 1.012 3 E CA -0.072 56.380 56.400 0.087 0.000 0.901 3 E CB 0.467 30.207 29.700 0.066 0.000 0.967 3 E HN 0.301 nan 8.360 nan 0.000 0.435 4 I N 5.906 126.578 120.570 0.169 0.000 2.389 4 I HA 0.264 4.436 4.170 0.003 0.000 0.288 4 I C -0.799 175.473 176.117 0.259 0.000 0.999 4 I CA -0.900 60.515 61.300 0.191 0.000 1.129 4 I CB 0.638 38.702 38.000 0.106 0.000 1.288 4 I HN 0.477 nan 8.210 nan 0.000 0.444 5 Y N 3.611 123.978 120.300 0.111 0.000 2.634 5 Y HA 0.869 5.421 4.550 0.003 0.000 0.340 5 Y C -0.465 175.530 175.900 0.158 0.000 1.058 5 Y CA -1.417 56.750 58.100 0.112 0.000 1.081 5 Y CB 1.287 39.805 38.460 0.097 0.000 1.295 5 Y HN 0.492 nan 8.280 nan 0.000 0.487 6 T N -0.812 113.813 114.554 0.118 0.000 2.893 6 T HA 0.669 5.021 4.350 0.003 0.000 0.293 6 T C -1.254 173.543 174.700 0.162 0.000 1.027 6 T CA -0.702 61.418 62.100 0.034 0.000 0.988 6 T CB 2.032 70.924 68.868 0.040 0.000 1.043 6 T HN 1.044 nan 8.240 nan 0.000 0.461 7 E N 1.159 121.456 120.200 0.162 0.000 2.308 7 E HA 0.507 4.859 4.350 0.003 0.000 0.275 7 E C -1.416 175.287 176.600 0.171 0.000 0.890 7 E CA -0.933 55.596 56.400 0.216 0.000 0.754 7 E CB 1.932 31.820 29.700 0.313 0.000 1.207 7 E HN 0.510 nan 8.360 nan 0.000 0.426 8 T N 4.067 118.714 114.554 0.156 0.000 2.799 8 T HA 0.292 4.644 4.350 0.003 0.000 0.286 8 T C 0.534 175.329 174.700 0.160 0.000 0.973 8 T CA -0.628 61.566 62.100 0.156 0.000 1.035 8 T CB 0.401 69.366 68.868 0.162 0.000 0.932 8 T HN 0.350 nan 8.240 nan 0.000 0.469 9 L N 3.481 124.801 121.223 0.163 0.000 2.506 9 L HA 0.017 4.359 4.340 0.003 0.000 0.281 9 L C 2.126 179.064 176.870 0.113 0.000 1.228 9 L CA -0.238 54.690 54.840 0.146 0.000 0.850 9 L CB 0.326 42.486 42.059 0.168 0.000 1.110 9 L HN 0.797 nan 8.230 nan 0.000 0.496 10 Q N 0.889 120.737 119.800 0.081 0.000 2.172 10 Q HA -0.073 4.269 4.340 0.003 0.000 0.200 10 Q C 0.394 176.385 176.000 -0.014 0.000 0.964 10 Q CA 0.993 56.825 55.803 0.048 0.000 0.855 10 Q CB 0.040 28.802 28.738 0.041 0.000 0.918 10 Q HN 0.473 nan 8.270 nan 0.000 0.444 11 Q N 1.649 121.417 119.800 -0.054 0.000 2.314 11 Q HA 0.233 4.575 4.340 0.003 0.000 0.258 11 Q C -0.488 175.271 176.000 -0.402 0.000 0.954 11 Q CA 0.544 56.203 55.803 -0.240 0.000 0.890 11 Q CB 1.498 30.073 28.738 -0.270 0.000 1.210 11 Q HN 0.533 nan 8.270 nan 0.000 0.410 12 T N -0.516 113.706 114.554 -0.553 0.000 2.942 12 T HA 0.702 5.054 4.350 0.003 0.000 0.289 12 T C -0.776 173.473 174.700 -0.752 0.000 1.044 12 T CA -0.621 61.143 62.100 -0.559 0.000 1.023 12 T CB 0.808 69.301 68.868 -0.625 0.000 1.123 12 T HN 0.359 nan 8.240 nan 0.000 0.512 13 Y N 0.173 120.472 120.300 -0.001 0.000 2.332 13 Y HA 0.610 5.162 4.550 0.003 0.000 0.326 13 Y C 0.557 176.564 175.900 0.179 0.000 0.978 13 Y CA -1.236 56.928 58.100 0.107 0.000 1.205 13 Y CB 1.327 39.879 38.460 0.153 0.000 1.131 13 Y HN 1.081 nan 8.280 nan 0.000 0.462 14 A N 2.893 125.830 122.820 0.194 0.000 2.540 14 A HA 0.020 4.342 4.320 0.003 0.000 0.239 14 A C -0.709 177.043 177.584 0.280 0.000 1.061 14 A CA -0.249 51.898 52.037 0.183 0.000 0.758 14 A CB 0.183 19.255 19.000 0.119 0.000 0.991 14 A HN 0.909 nan 8.150 nan 0.000 0.502 15 W N 3.480 124.823 121.300 0.072 0.000 2.345 15 W HA 0.452 5.113 4.660 0.002 0.000 0.308 15 W C 0.141 176.715 176.519 0.092 0.000 1.273 15 W CA 0.620 58.026 57.345 0.102 0.000 1.243 15 W CB 0.862 30.293 29.460 -0.049 0.000 1.260 15 W HN 0.811 nan 8.180 nan 0.000 0.509 16 T N 3.437 117.813 114.554 -0.297 0.000 2.886 16 T HA 0.689 5.041 4.350 0.003 0.000 0.292 16 T C -0.033 174.177 174.700 -0.817 0.000 1.012 16 T CA -0.976 60.955 62.100 -0.283 0.000 0.982 16 T CB 1.307 70.119 68.868 -0.093 0.000 1.018 16 T HN 0.720 nan 8.240 nan 0.000 0.451 17 A N 1.680 124.112 122.820 -0.648 0.000 2.587 17 A HA 0.505 4.827 4.320 0.003 0.000 0.233 17 A C 1.604 178.998 177.584 -0.317 0.000 1.049 17 A CA 0.371 52.104 52.037 -0.507 0.000 0.754 17 A CB -1.195 17.797 19.000 -0.015 0.000 0.977 17 A HN 2.516 nan 8.150 nan 0.000 0.509 18 G N 2.261 110.908 108.800 -0.254 0.000 2.412 18 G HA2 -0.096 3.865 3.960 0.003 0.000 0.297 18 G HA3 -0.096 3.865 3.960 0.003 0.000 0.297 18 G C 0.216 175.012 174.900 -0.173 0.000 0.965 18 G CA 0.745 45.749 45.100 -0.160 0.000 1.134 18 G HN 1.304 nan 8.290 nan 0.000 0.511 19 T N -0.211 114.199 114.554 -0.240 0.000 2.848 19 T HA 0.435 4.787 4.350 0.003 0.000 0.285 19 T C -0.070 174.520 174.700 -0.182 0.000 0.995 19 T CA -0.670 61.316 62.100 -0.191 0.000 0.970 19 T CB 1.557 70.304 68.868 -0.202 0.000 0.976 19 T HN 0.418 nan 8.240 nan 0.000 0.441 20 N N 2.910 121.528 118.700 -0.138 0.000 2.414 20 N HA 0.335 5.077 4.740 0.003 0.000 0.256 20 N C -0.889 174.537 175.510 -0.141 0.000 1.029 20 N CA -0.391 52.574 53.050 -0.142 0.000 0.948 20 N CB 0.196 38.617 38.487 -0.110 0.000 1.102 20 N HN 0.528 nan 8.380 nan 0.000 0.496 21 I N 5.664 126.122 120.570 -0.186 0.000 2.337 21 I HA 0.319 4.491 4.170 0.003 0.000 0.285 21 I C -2.119 173.838 176.117 -0.267 0.000 1.041 21 I CA -1.952 59.223 61.300 -0.208 0.000 1.199 21 I CB 1.661 39.522 38.000 -0.233 0.000 1.370 21 I HN 0.378 nan 8.210 nan 0.000 0.470 22 P HA 0.351 nan 4.420 nan 0.000 0.291 22 P C -0.606 176.532 177.300 -0.270 0.000 1.340 22 P CA -0.142 62.835 63.100 -0.205 0.000 0.799 22 P CB 1.008 32.634 31.700 -0.123 0.000 0.917 23 I N 4.196 124.569 120.570 -0.327 0.000 2.330 23 I HA 0.264 4.436 4.170 0.003 0.000 0.289 23 I C 0.817 176.836 176.117 -0.164 0.000 1.001 23 I CA -0.796 60.294 61.300 -0.351 0.000 1.193 23 I CB 1.343 39.051 38.000 -0.487 0.000 1.345 23 I HN 0.056 nan 8.210 nan 0.000 0.461 24 K N 6.592 126.951 120.400 -0.069 0.000 2.339 24 K HA 0.378 4.700 4.320 0.003 0.000 0.286 24 K C -0.552 176.054 176.600 0.010 0.000 1.050 24 K CA -0.447 55.831 56.287 -0.015 0.000 0.956 24 K CB 1.166 33.680 32.500 0.023 0.000 0.990 24 K HN 0.416 nan 8.250 nan 0.000 0.475 25 I N 5.494 126.067 120.570 0.005 0.000 2.304 25 I HA 0.193 4.365 4.170 0.003 0.000 0.291 25 I C -2.113 174.062 176.117 0.096 0.000 1.018 25 I CA -2.962 58.354 61.300 0.027 0.000 1.260 25 I CB 0.546 38.526 38.000 -0.033 0.000 1.390 25 I HN 0.268 nan 8.210 nan 0.000 0.475 26 P HA 0.167 nan 4.420 nan 0.000 0.268 26 P C -0.307 177.143 177.300 0.250 0.000 1.204 26 P CA -0.149 63.060 63.100 0.181 0.000 0.768 26 P CB 0.382 32.199 31.700 0.195 0.000 0.842 27 R N 2.828 123.436 120.500 0.180 0.000 3.956 27 R HA 0.192 4.534 4.340 0.003 0.000 0.237 27 R C 0.615 176.996 176.300 0.134 0.000 1.552 27 R CA 0.018 56.234 56.100 0.193 0.000 1.529 27 R CB -0.610 29.767 30.300 0.129 0.000 1.376 27 R HN 0.540 nan 8.270 nan 0.000 0.733 28 N N 0.485 119.228 118.700 0.070 0.000 2.376 28 N HA -0.021 4.721 4.740 0.003 0.000 0.177 28 N C -0.160 175.303 175.510 -0.079 0.000 1.024 28 N CA 0.536 53.492 53.050 -0.158 0.000 0.893 28 N CB 0.210 38.359 38.487 -0.563 0.000 0.980 28 N HN 0.347 nan 8.380 nan 0.000 0.439 29 N N -1.902 116.858 118.700 0.100 0.000 3.395 29 N HA 0.186 4.928 4.740 0.003 0.000 0.293 29 N C -1.509 174.317 175.510 0.526 0.000 1.489 29 N CA -0.736 52.481 53.050 0.280 0.000 0.871 29 N CB 1.020 39.652 38.487 0.242 0.000 1.649 29 N HN -0.163 nan 8.380 nan 0.000 0.501 30 F N 1.019 121.073 119.950 0.174 0.000 2.539 30 F HA 0.298 4.827 4.527 0.003 0.000 0.340 30 F C 0.357 176.266 175.800 0.181 0.000 1.185 30 F CA 0.036 58.110 58.000 0.124 0.000 1.333 30 F CB 0.444 39.484 39.000 0.066 0.000 1.152 30 F HN 0.062 nan 8.300 nan 0.000 0.602 31 I N 2.598 123.310 120.570 0.237 0.000 2.436 31 I HA 0.275 4.447 4.170 0.003 0.000 0.289 31 I C 0.393 176.545 176.117 0.060 0.000 1.010 31 I CA -0.549 60.781 61.300 0.050 0.000 1.098 31 I CB 2.131 40.108 38.000 -0.040 0.000 1.266 31 I HN 0.646 nan 8.210 nan 0.000 0.434 32 R N 3.403 123.904 120.500 0.002 0.000 2.206 32 R HA 0.256 4.598 4.340 0.003 0.000 0.198 32 R C 0.284 176.581 176.300 -0.005 0.000 0.986 32 R CA 0.343 56.459 56.100 0.026 0.000 1.029 32 R CB 0.650 30.970 30.300 0.032 0.000 0.966 32 R HN 0.475 nan 8.270 nan 0.000 0.487 33 K N 0.334 120.696 120.400 -0.065 0.000 2.625 33 K HA 0.349 4.671 4.320 0.003 0.000 0.284 33 K C -1.838 174.703 176.600 -0.099 0.000 0.984 33 K CA -0.550 55.706 56.287 -0.052 0.000 0.865 33 K CB 1.596 34.082 32.500 -0.023 0.000 1.468 33 K HN -0.118 nan 8.250 nan 0.000 0.407 34 I N 2.670 123.213 120.570 -0.044 0.000 2.499 34 I HA 0.430 4.602 4.170 0.003 0.000 0.288 34 I C -0.669 175.499 176.117 0.085 0.000 1.048 34 I CA -0.872 60.404 61.300 -0.040 0.000 1.062 34 I CB 2.078 39.994 38.000 -0.139 0.000 1.238 34 I HN 0.504 nan 8.210 nan 0.000 0.426 35 R N 5.822 126.363 120.500 0.070 0.000 2.494 35 R HA 0.749 5.091 4.340 0.003 0.000 0.305 35 R C -1.918 174.493 176.300 0.184 0.000 0.959 35 R CA -0.447 55.721 56.100 0.113 0.000 0.864 35 R CB 1.957 32.304 30.300 0.078 0.000 1.159 35 R HN 0.456 nan 8.270 nan 0.000 0.446 36 V N 4.844 124.917 119.914 0.264 0.000 2.409 36 V HA 0.326 4.448 4.120 0.003 0.000 0.291 36 V C -0.594 175.819 176.094 0.532 0.000 1.020 36 V CA -0.650 61.893 62.300 0.404 0.000 0.848 36 V CB 1.635 33.697 31.823 0.399 0.000 0.990 36 V HN 0.802 nan 8.190 nan 0.000 0.430 37 Q N 3.603 123.719 119.800 0.526 0.000 2.325 37 Q HA 0.536 4.878 4.340 0.003 0.000 0.270 37 Q C -1.191 175.130 176.000 0.534 0.000 1.020 37 Q CA -0.812 55.251 55.803 0.432 0.000 0.785 37 Q CB 2.813 31.696 28.738 0.241 0.000 1.259 37 Q HN 0.619 nan 8.270 nan 0.000 0.452 38 L N 5.037 126.518 121.223 0.431 0.000 2.259 38 L HA 0.419 4.761 4.340 0.003 0.000 0.288 38 L C -1.412 175.505 176.870 0.079 0.000 1.051 38 L CA -0.139 54.800 54.840 0.164 0.000 0.824 38 L CB 0.419 42.571 42.059 0.154 0.000 1.206 38 L HN 0.470 nan 8.230 nan 0.000 0.429 39 I N 4.661 125.315 120.570 0.139 0.000 2.530 39 I HA 0.907 5.079 4.170 0.003 0.000 0.297 39 I C 0.659 176.816 176.117 0.065 0.000 1.011 39 I CA -0.294 61.043 61.300 0.062 0.000 1.107 39 I CB 0.827 38.806 38.000 -0.034 0.000 1.285 39 I HN 0.724 nan 8.210 nan 0.000 0.436 40 G N 4.138 112.933 108.800 -0.007 0.000 2.534 40 G HA2 0.367 4.329 3.960 0.003 0.000 0.142 40 G HA3 0.367 4.329 3.960 0.003 0.000 0.142 40 G C -1.193 173.682 174.900 -0.042 0.000 1.178 40 G CA 0.234 45.328 45.100 -0.010 0.000 1.037 40 G HN 0.928 nan 8.290 nan 0.000 0.474 41 S N -1.244 114.426 115.700 -0.049 0.000 2.596 41 S HA 0.783 5.255 4.470 0.003 0.000 0.270 41 S C -1.262 173.301 174.600 -0.061 0.000 1.155 41 S CA -0.790 57.381 58.200 -0.049 0.000 0.827 41 S CB 1.869 65.049 63.200 -0.032 0.000 1.130 41 S HN 0.962 nan 8.310 nan 0.000 0.467 42 I N 1.891 122.435 120.570 -0.044 0.000 2.389 42 I HA 0.452 4.624 4.170 0.003 0.000 0.288 42 I C -0.296 175.806 176.117 -0.024 0.000 0.999 42 I CA -0.364 60.912 61.300 -0.040 0.000 1.129 42 I CB 1.970 39.965 38.000 -0.008 0.000 1.288 42 I HN 0.606 nan 8.210 nan 0.000 0.444 43 S N 5.231 120.918 115.700 -0.022 0.000 2.593 43 S HA 0.381 4.853 4.470 0.003 0.000 0.297 43 S C -0.421 174.171 174.600 -0.013 0.000 1.112 43 S CA -0.784 57.408 58.200 -0.014 0.000 1.043 43 S CB 1.596 64.792 63.200 -0.007 0.000 1.054 43 S HN 0.696 nan 8.310 nan 0.000 0.516 44 N N 0.477 119.169 118.700 -0.012 0.000 2.524 44 N HA 0.177 4.919 4.740 0.003 0.000 0.261 44 N C 0.349 175.854 175.510 -0.008 0.000 0.998 44 N CA -0.330 52.712 53.050 -0.013 0.000 0.915 44 N CB 0.700 39.176 38.487 -0.019 0.000 1.187 44 N HN 0.534 nan 8.380 nan 0.000 0.507 45 S N 1.415 117.113 115.700 -0.004 0.000 2.575 45 S HA 0.169 4.640 4.470 0.003 0.000 0.215 45 S C 1.034 175.633 174.600 -0.003 0.000 0.966 45 S CA -0.584 57.616 58.200 -0.001 0.000 0.911 45 S CB 0.247 63.449 63.200 0.004 0.000 0.780 45 S HN 0.506 nan 8.310 nan 0.000 0.514 46 G N 1.595 110.392 108.800 -0.006 0.000 2.539 46 G HA2 0.369 4.331 3.960 0.003 0.000 0.258 46 G HA3 0.369 4.331 3.960 0.003 0.000 0.258 46 G C 0.809 175.704 174.900 -0.007 0.000 1.202 46 G CA 0.015 45.111 45.100 -0.006 0.000 0.851 46 G HN 0.376 nan 8.290 nan 0.000 0.556 47 T N -2.524 112.026 114.554 -0.006 0.000 3.160 47 T HA 0.463 4.815 4.350 0.003 0.000 0.257 47 T C 0.726 175.421 174.700 -0.009 0.000 1.147 47 T CA 0.678 62.774 62.100 -0.006 0.000 1.064 47 T CB -0.019 68.846 68.868 -0.005 0.000 0.949 47 T HN 1.007 nan 8.240 nan 0.000 0.526 48 A N 0.392 123.205 122.820 -0.011 0.000 2.498 48 A HA 0.885 5.207 4.320 0.003 0.000 0.298 48 A C 0.100 177.674 177.584 -0.017 0.000 1.075 48 A CA -0.729 51.300 52.037 -0.013 0.000 0.714 48 A CB 1.088 20.080 19.000 -0.013 0.000 1.299 48 A HN 0.586 nan 8.150 nan 0.000 0.407 49 A N 0.019 122.827 122.820 -0.019 0.000 2.429 49 A HA 0.551 4.873 4.320 0.003 0.000 0.242 49 A C -0.196 177.369 177.584 -0.031 0.000 1.088 49 A CA 0.079 52.102 52.037 -0.024 0.000 0.784 49 A CB 0.067 19.052 19.000 -0.024 0.000 1.038 49 A HN 1.510 nan 8.150 nan 0.000 0.501 50 V N 0.870 120.760 119.914 -0.040 0.000 2.569 50 V HA 0.327 4.449 4.120 0.003 0.000 0.301 50 V C -0.056 175.995 176.094 -0.073 0.000 1.044 50 V CA -0.503 61.765 62.300 -0.053 0.000 0.874 50 V CB 1.899 33.689 31.823 -0.055 0.000 1.002 50 V HN 0.941 nan 8.190 nan 0.000 0.424 51 T N 6.504 121.010 114.554 -0.080 0.000 2.761 51 T HA 0.509 4.861 4.350 0.003 0.000 0.296 51 T C 0.220 174.823 174.700 -0.162 0.000 0.934 51 T CA -0.100 61.940 62.100 -0.101 0.000 1.091 51 T CB 0.335 69.154 68.868 -0.082 0.000 0.896 51 T HN 0.342 nan 8.240 nan 0.000 0.515 52 L N 4.918 126.005 121.223 -0.227 0.000 2.476 52 L HA 0.268 4.610 4.340 0.003 0.000 0.264 52 L C -1.808 174.793 176.870 -0.449 0.000 1.224 52 L CA -1.977 52.598 54.840 -0.443 0.000 0.821 52 L CB -0.173 41.528 42.059 -0.596 0.000 1.101 52 L HN 0.360 nan 8.230 nan 0.000 0.488 53 P HA 0.051 nan 4.420 nan 0.000 0.271 53 P C -0.685 176.496 177.300 -0.198 0.000 1.233 53 P CA -0.356 62.541 63.100 -0.338 0.000 0.789 53 P CB 0.641 32.177 31.700 -0.274 0.000 0.951 54 S N 0.453 116.117 115.700 -0.061 0.000 2.652 54 S HA 0.594 5.066 4.470 0.003 0.000 0.267 54 S C 0.198 174.844 174.600 0.077 0.000 1.201 54 S CA -0.667 57.529 58.200 -0.007 0.000 0.996 54 S CB -0.137 63.053 63.200 -0.016 0.000 1.054 54 S HN 0.578 nan 8.310 nan 0.000 0.561 55 A N 1.758 124.604 122.820 0.042 0.000 2.555 55 A HA 0.349 4.670 4.320 0.003 0.000 0.233 55 A C -1.218 176.459 177.584 0.155 0.000 1.060 55 A CA -0.913 51.182 52.037 0.097 0.000 0.759 55 A CB -0.602 18.364 19.000 -0.058 0.000 0.995 55 A HN 0.770 nan 8.150 nan 0.000 0.506 56 P HA 0.059 nan 4.420 nan 0.000 0.255 56 P C -0.131 177.328 177.300 0.266 0.000 1.357 56 P CA -0.033 63.235 63.100 0.280 0.000 0.839 56 P CB -0.319 31.481 31.700 0.167 0.000 1.356 57 F N 3.636 123.631 119.950 0.076 0.000 2.459 57 F HA 0.253 4.781 4.527 0.003 0.000 0.346 57 F C -1.312 174.441 175.800 -0.079 0.000 1.128 57 F CA -2.319 55.693 58.000 0.019 0.000 1.268 57 F CB 0.688 39.684 39.000 -0.006 0.000 1.161 57 F HN -0.185 nan 8.300 nan 0.000 0.583 58 P HA -0.080 nan 4.420 nan 0.000 0.251 58 P C 0.910 177.921 177.300 -0.480 0.000 1.223 58 P CA 0.920 63.163 63.100 -1.429 0.000 0.796 58 P CB -0.133 30.729 31.700 -1.397 0.000 1.068 59 Y N 2.706 122.937 120.300 -0.115 0.000 2.256 59 Y HA -0.186 4.367 4.550 0.003 0.000 0.288 59 Y C 2.109 178.179 175.900 0.283 0.000 1.155 59 Y CA 1.669 59.888 58.100 0.199 0.000 1.203 59 Y CB -1.808 36.736 38.460 0.140 0.000 0.980 59 Y HN 0.267 nan 8.280 nan 0.000 0.530 60 N N -0.182 118.688 118.700 0.284 0.000 2.515 60 N HA -0.037 4.705 4.740 0.003 0.000 0.191 60 N C 1.136 176.797 175.510 0.252 0.000 1.182 60 N CA 0.092 53.283 53.050 0.234 0.000 0.879 60 N CB -0.437 38.168 38.487 0.198 0.000 0.984 60 N HN 0.348 nan 8.380 nan 0.000 0.453 61 L N 0.565 121.954 121.223 0.277 0.000 2.549 61 L HA 0.085 4.427 4.340 0.003 0.000 0.229 61 L C 0.108 177.308 176.870 0.549 0.000 1.158 61 L CA 0.272 55.341 54.840 0.381 0.000 0.842 61 L CB 0.191 42.347 42.059 0.161 0.000 0.952 61 L HN 0.136 nan 8.230 nan 0.000 0.452 62 V N -0.725 119.367 119.914 0.297 0.000 2.487 62 V HA 0.088 4.209 4.120 0.003 0.000 0.298 62 V C 0.714 176.727 176.094 -0.135 0.000 1.028 62 V CA -0.400 61.878 62.300 -0.037 0.000 0.860 62 V CB 1.941 33.404 31.823 -0.600 0.000 0.991 62 V HN 0.135 nan 8.190 nan 0.000 0.427 63 Q N 3.074 122.782 119.800 -0.155 0.000 2.033 63 Q HA 0.019 4.361 4.340 0.003 0.000 0.196 63 Q C 0.664 176.552 176.000 -0.187 0.000 0.970 63 Q CA 1.594 57.332 55.803 -0.108 0.000 0.828 63 Q CB 0.472 29.168 28.738 -0.070 0.000 0.895 63 Q HN 0.911 nan 8.270 nan 0.000 0.440 64 T N -2.588 111.783 114.554 -0.305 0.000 2.868 64 T HA 0.568 4.920 4.350 0.003 0.000 0.306 64 T C -1.079 173.361 174.700 -0.434 0.000 1.224 64 T CA -0.857 61.080 62.100 -0.273 0.000 1.012 64 T CB 1.162 69.971 68.868 -0.099 0.000 1.221 64 T HN 0.029 nan 8.240 nan 0.000 0.499 65 F N 1.339 121.234 119.950 -0.092 0.000 2.507 65 F HA 0.689 5.218 4.527 0.003 0.000 0.325 65 F C 0.162 175.931 175.800 -0.050 0.000 1.116 65 F CA -1.020 56.919 58.000 -0.102 0.000 0.930 65 F CB 2.178 41.197 39.000 0.032 0.000 1.146 65 F HN 0.763 nan 8.300 nan 0.000 0.447 66 N N 3.340 122.090 118.700 0.084 0.000 2.461 66 N HA 0.435 5.177 4.740 0.003 0.000 0.284 66 N C -2.073 173.383 175.510 -0.090 0.000 1.049 66 N CA -0.382 52.678 53.050 0.017 0.000 0.889 66 N CB 1.195 39.672 38.487 -0.017 0.000 1.365 66 N HN 0.596 nan 8.380 nan 0.000 0.499 67 L N 3.751 124.924 121.223 -0.084 0.000 2.316 67 L HA 0.651 4.993 4.340 0.003 0.000 0.280 67 L C -0.906 175.930 176.870 -0.057 0.000 1.006 67 L CA -0.138 54.594 54.840 -0.181 0.000 0.836 67 L CB 0.590 42.443 42.059 -0.342 0.000 1.221 67 L HN 0.826 nan 8.230 nan 0.000 0.418 68 S N 3.920 119.591 115.700 -0.047 0.000 2.685 68 S HA 0.800 5.272 4.470 0.003 0.000 0.282 68 S C -1.190 173.479 174.600 0.116 0.000 1.159 68 S CA -0.639 57.572 58.200 0.018 0.000 0.833 68 S CB 2.340 65.508 63.200 -0.054 0.000 1.151 68 S HN 0.560 nan 8.310 nan 0.000 0.485 69 Y N -1.810 118.465 120.300 -0.042 0.000 2.588 69 Y HA 0.726 5.277 4.550 0.003 0.000 0.343 69 Y C -0.088 175.829 175.900 0.029 0.000 1.065 69 Y CA -1.230 56.880 58.100 0.017 0.000 1.038 69 Y CB 0.220 38.748 38.460 0.113 0.000 1.297 69 Y HN 0.884 nan 8.280 nan 0.000 0.467 70 E N 1.084 121.335 120.200 0.086 0.000 2.660 70 E HA -0.282 4.069 4.350 0.003 0.000 0.260 70 E C 1.089 177.639 176.600 -0.083 0.000 1.122 70 E CA 1.128 57.526 56.400 -0.002 0.000 0.755 70 E CB -1.553 28.141 29.700 -0.011 0.000 1.345 70 E HN 1.514 nan 8.360 nan 0.000 0.421 71 G N -0.099 108.658 108.800 -0.073 0.000 5.353 71 G HA2 -0.491 3.471 3.960 0.003 0.000 0.283 71 G HA3 -0.491 3.471 3.960 0.003 0.000 0.283 71 G C 1.002 175.833 174.900 -0.114 0.000 1.457 71 G CA 1.230 46.284 45.100 -0.077 0.000 0.951 71 G HN 0.867 nan 8.290 nan 0.000 0.731 72 S N 1.048 116.664 115.700 -0.140 0.000 2.528 72 S HA 0.302 4.774 4.470 0.003 0.000 0.219 72 S C 0.861 175.340 174.600 -0.201 0.000 0.985 72 S CA 1.163 59.278 58.200 -0.141 0.000 0.914 72 S CB 0.153 63.288 63.200 -0.109 0.000 0.776 72 S HN 0.690 nan 8.310 nan 0.000 0.526 73 K N 2.599 122.783 120.400 -0.360 0.000 2.316 73 K HA 0.314 4.636 4.320 0.003 0.000 0.289 73 K C -0.842 175.561 176.600 -0.329 0.000 1.070 73 K CA 0.058 56.056 56.287 -0.482 0.000 0.928 73 K CB 0.825 32.683 32.500 -1.070 0.000 1.039 73 K HN 0.089 nan 8.250 nan 0.000 0.480 74 T N 3.858 118.328 114.554 -0.140 0.000 2.771 74 T HA 0.247 4.599 4.350 0.003 0.000 0.281 74 T C 1.230 175.937 174.700 0.012 0.000 0.982 74 T CA -0.564 61.510 62.100 -0.043 0.000 0.978 74 T CB 0.924 69.772 68.868 -0.033 0.000 0.930 74 T HN 0.415 nan 8.240 nan 0.000 0.447 75 L N 1.848 123.103 121.223 0.054 0.000 2.286 75 L HA 0.341 4.682 4.340 0.003 0.000 0.203 75 L C -0.325 176.541 176.870 -0.006 0.000 1.068 75 L CA 0.560 55.422 54.840 0.037 0.000 0.811 75 L CB 0.233 42.311 42.059 0.033 0.000 0.989 75 L HN 0.586 nan 8.230 nan 0.000 0.467 76 Y N -1.377 118.921 120.300 -0.002 0.000 2.457 76 Y HA 0.395 4.947 4.550 0.003 0.000 0.343 76 Y C -0.305 175.634 175.900 0.065 0.000 0.994 76 Y CA -0.627 57.515 58.100 0.071 0.000 1.031 76 Y CB 2.281 40.844 38.460 0.171 0.000 1.246 76 Y HN -0.311 nan 8.280 nan 0.000 0.449 77 S N 3.602 119.441 115.700 0.232 0.000 2.461 77 S HA 0.677 5.149 4.470 0.003 0.000 0.216 77 S C -1.658 173.057 174.600 0.192 0.000 1.201 77 S CA -0.463 57.839 58.200 0.169 0.000 1.171 77 S CB -0.199 63.059 63.200 0.096 0.000 1.169 77 S HN 0.680 nan 8.310 nan 0.000 0.456 78 V N 1.776 121.833 119.914 0.238 0.000 3.147 78 V HA 0.897 5.019 4.120 0.003 0.000 0.306 78 V C 0.020 176.216 176.094 0.169 0.000 1.209 78 V CA -0.825 61.606 62.300 0.219 0.000 1.023 78 V CB 1.408 33.395 31.823 0.273 0.000 1.059 78 V HN 0.806 nan 8.190 nan 0.000 0.435 79 S N 1.250 117.026 115.700 0.126 0.000 2.632 79 S HA 0.548 5.020 4.470 0.003 0.000 0.267 79 S C 1.339 175.953 174.600 0.024 0.000 1.276 79 S CA 0.131 58.357 58.200 0.043 0.000 0.998 79 S CB 1.071 64.305 63.200 0.057 0.000 0.953 79 S HN 1.917 nan 8.310 nan 0.000 0.547 80 G N 0.604 109.340 108.800 -0.107 0.000 2.432 80 G HA2 -0.104 3.858 3.960 0.003 0.000 0.219 80 G HA3 -0.104 3.858 3.960 0.003 0.000 0.219 80 G C 1.157 176.191 174.900 0.224 0.000 1.135 80 G CA 1.114 46.177 45.100 -0.062 0.000 0.767 80 G HN 0.732 nan 8.290 nan 0.000 0.550 81 T N 0.852 115.465 114.554 0.098 0.000 2.701 81 T HA 0.002 4.353 4.350 0.003 0.000 0.263 81 T C 2.532 177.112 174.700 -0.201 0.000 1.040 81 T CA 1.381 63.469 62.100 -0.020 0.000 1.147 81 T CB -0.625 68.203 68.868 -0.067 0.000 0.865 81 T HN 0.328 nan 8.240 nan 0.000 0.426 82 G N 1.651 110.420 108.800 -0.052 0.000 2.459 82 G HA2 -0.187 3.775 3.960 0.003 0.000 0.217 82 G HA3 -0.187 3.775 3.960 0.003 0.000 0.217 82 G C 1.525 176.392 174.900 -0.056 0.000 1.183 82 G CA 0.921 46.027 45.100 0.010 0.000 0.776 82 G HN 0.396 nan 8.290 nan 0.000 0.552 83 L N 1.672 122.915 121.223 0.032 0.000 2.083 83 L HA 0.158 4.500 4.340 0.003 0.000 0.209 83 L C 2.808 179.630 176.870 -0.079 0.000 1.083 83 L CA 2.199 57.060 54.840 0.036 0.000 0.752 83 L CB -0.975 41.147 42.059 0.104 0.000 0.899 83 L HN 0.188 nan 8.230 nan 0.000 0.433 84 G N -0.274 108.401 108.800 -0.208 0.000 2.421 84 G HA2 -0.250 3.712 3.960 0.003 0.000 0.216 84 G HA3 -0.250 3.712 3.960 0.003 0.000 0.216 84 G C 1.635 175.836 174.900 -1.165 0.000 1.171 84 G CA 1.134 45.520 45.100 -1.190 0.000 0.775 84 G HN 0.469 nan 8.290 nan 0.000 0.543 85 I N 0.140 120.202 120.570 -0.848 0.000 2.286 85 I HA -0.017 4.155 4.170 0.003 0.000 0.248 85 I C 1.662 177.619 176.117 -0.267 0.000 1.115 85 I CA -0.257 60.610 61.300 -0.721 0.000 1.392 85 I CB -0.250 37.259 38.000 -0.819 0.000 1.065 85 I HN 0.142 nan 8.210 nan 0.000 0.418 89 Y N 1.670 121.850 120.300 -0.201 0.000 2.220 89 Y HA -0.090 4.462 4.550 0.003 0.000 0.291 89 Y C 2.788 178.448 175.900 -0.400 0.000 1.129 89 Y CA 2.590 60.427 58.100 -0.440 0.000 1.161 89 Y CB -0.663 37.408 38.460 -0.649 0.000 0.997 89 Y HN 0.411 nan 8.280 nan 0.000 0.522 90 T N -3.580 110.909 114.554 -0.108 0.000 2.995 90 T HA -0.106 4.246 4.350 0.003 0.000 0.269 90 T C 1.453 176.176 174.700 0.039 0.000 1.091 90 T CA 1.334 63.453 62.100 0.032 0.000 1.128 90 T CB -0.818 68.064 68.868 0.023 0.000 0.891 90 T HN 0.365 nan 8.240 nan 0.000 0.492 91 T N -1.360 113.166 114.554 -0.046 0.000 3.244 91 T HA 0.386 4.738 4.350 0.003 0.000 0.254 91 T C 0.241 174.890 174.700 -0.086 0.000 1.024 91 T CA -0.692 61.377 62.100 -0.052 0.000 0.920 91 T CB -0.497 68.332 68.868 -0.066 0.000 1.042 91 T HN 0.195 nan 8.240 nan 0.000 0.572 92 K N 1.053 121.408 120.400 -0.075 0.000 3.071 92 K HA -0.147 4.175 4.320 0.003 0.000 0.262 92 K C 1.233 177.691 176.600 -0.238 0.000 0.977 92 K CA 0.842 57.069 56.287 -0.100 0.000 0.721 92 K CB -2.172 30.308 32.500 -0.034 0.000 1.293 92 K HN 0.996 nan 8.250 nan 0.000 0.475 93 G N -0.837 107.677 108.800 -0.477 0.000 2.166 93 G HA2 -0.384 3.578 3.960 0.003 0.000 0.260 93 G HA3 -0.384 3.578 3.960 0.003 0.000 0.260 93 G C 0.711 175.483 174.900 -0.214 0.000 0.986 93 G CA 0.608 45.361 45.100 -0.578 0.000 0.683 93 G HN 0.352 nan 8.290 nan 0.000 0.527 94 Q N -0.347 119.366 119.800 -0.144 0.000 2.376 94 Q HA 0.094 4.436 4.340 0.003 0.000 0.206 94 Q C 1.169 177.143 176.000 -0.044 0.000 0.921 94 Q CA 0.378 56.141 55.803 -0.068 0.000 0.911 94 Q CB -0.172 28.540 28.738 -0.045 0.000 1.032 94 Q HN 0.680 nan 8.270 nan 0.000 0.510 95 N N 3.496 122.168 118.700 -0.048 0.000 2.217 95 N HA -0.051 4.691 4.740 0.003 0.000 0.268 95 N C -2.352 173.130 175.510 -0.046 0.000 1.290 95 N CA -0.397 52.635 53.050 -0.030 0.000 0.831 95 N CB 0.524 39.002 38.487 -0.015 0.000 1.057 95 N HN -0.028 nan 8.380 nan 0.000 0.481 96 P HA 0.156 nan 4.420 nan 0.000 0.271 96 P C -1.482 175.703 177.300 -0.192 0.000 1.233 96 P CA -0.216 62.877 63.100 -0.011 0.000 0.764 96 P CB 0.758 32.538 31.700 0.134 0.000 0.825 97 A N 4.113 126.664 122.820 -0.450 0.000 3.300 97 A HA 0.470 4.792 4.320 0.003 0.000 0.300 97 A C -1.294 175.926 177.584 -0.607 0.000 1.099 97 A CA -0.513 51.173 52.037 -0.584 0.000 0.846 97 A CB 0.021 18.584 19.000 -0.728 0.000 1.255 97 A HN 0.388 nan 8.150 nan 0.000 0.519 98 Y N 1.421 121.563 120.300 -0.263 0.000 2.409 98 Y HA 0.607 5.159 4.550 0.003 0.000 0.339 98 Y C -2.181 173.601 175.900 -0.197 0.000 1.033 98 Y CA -2.576 55.416 58.100 -0.181 0.000 1.094 98 Y CB 1.722 40.108 38.460 -0.125 0.000 1.210 98 Y HN 0.378 nan 8.280 nan 0.000 0.456 99 P HA 0.291 nan 4.420 nan 0.000 0.279 99 P C -0.735 176.583 177.300 0.030 0.000 1.252 99 P CA -0.365 62.795 63.100 0.100 0.000 0.811 99 P CB 1.323 33.110 31.700 0.146 0.000 1.035 100 A N 2.826 125.646 122.820 0.001 0.000 2.406 100 A HA 0.407 4.729 4.320 0.003 0.000 0.243 100 A C -2.119 175.518 177.584 0.088 0.000 1.082 100 A CA -1.277 50.736 52.037 -0.040 0.000 0.786 100 A CB -1.605 17.352 19.000 -0.072 0.000 1.029 100 A HN 0.413 nan 8.150 nan 0.000 0.495 101 P HA 0.291 nan 4.420 nan 0.000 0.268 101 P C 0.941 178.235 177.300 -0.009 0.000 1.204 101 P CA 1.738 64.903 63.100 0.109 0.000 0.768 101 P CB 0.703 32.427 31.700 0.039 0.000 0.842 102 G N 1.481 110.237 108.800 -0.074 0.000 2.199 102 G HA2 -0.241 3.721 3.960 0.003 0.000 0.254 102 G HA3 -0.241 3.721 3.960 0.003 0.000 0.254 102 G C 0.451 175.308 174.900 -0.072 0.000 0.982 102 G CA 0.150 45.199 45.100 -0.085 0.000 0.632 102 G HN 0.596 nan 8.290 nan 0.000 0.529 103 T N 1.104 115.629 114.554 -0.047 0.000 2.932 103 T HA 0.429 4.781 4.350 0.003 0.000 0.312 103 T C 0.643 175.313 174.700 -0.050 0.000 1.071 103 T CA 1.085 63.170 62.100 -0.026 0.000 1.128 103 T CB 1.414 70.295 68.868 0.021 0.000 0.984 103 T HN 0.566 nan 8.240 nan 0.000 0.549 104 S N 1.412 117.091 115.700 -0.035 0.000 2.541 104 S HA 0.531 5.003 4.470 0.003 0.000 0.283 104 S C -0.584 173.997 174.600 -0.030 0.000 1.196 104 S CA -0.829 57.346 58.200 -0.041 0.000 1.062 104 S CB 0.537 63.717 63.200 -0.033 0.000 1.009 104 S HN 0.440 nan 8.310 nan 0.000 0.502 105 V N 7.285 127.177 119.914 -0.036 0.000 2.334 105 V HA 0.449 4.571 4.120 0.003 0.000 0.281 105 V C -1.999 174.080 176.094 -0.025 0.000 1.016 105 V CA -1.911 60.373 62.300 -0.027 0.000 0.832 105 V CB 1.207 33.011 31.823 -0.031 0.000 0.999 105 V HN 0.783 nan 8.190 nan 0.000 0.439 106 P HA 0.121 nan 4.420 nan 0.000 0.269 106 P C -0.113 177.178 177.300 -0.016 0.000 1.215 106 P CA 0.027 63.117 63.100 -0.017 0.000 0.780 106 P CB 0.905 32.597 31.700 -0.014 0.000 0.898 107 A N 2.544 125.356 122.820 -0.014 0.000 2.540 107 A HA 0.153 4.475 4.320 0.003 0.000 0.239 107 A C 1.169 178.747 177.584 -0.010 0.000 1.061 107 A CA 0.602 52.632 52.037 -0.012 0.000 0.758 107 A CB -1.218 17.775 19.000 -0.011 0.000 0.991 107 A HN 0.590 nan 8.150 nan 0.000 0.502 108 S N 0.303 115.998 115.700 -0.008 0.000 3.473 108 S HA -0.170 4.302 4.470 0.003 0.000 0.339 108 S C 0.733 175.328 174.600 -0.008 0.000 1.148 108 S CA 1.090 59.286 58.200 -0.007 0.000 0.969 108 S CB -1.730 61.467 63.200 -0.005 0.000 0.936 108 S HN 1.823 nan 8.310 nan 0.000 0.530 109 G N -0.710 108.084 108.800 -0.010 0.000 3.016 109 G HA2 0.806 4.768 3.960 0.003 0.000 0.270 109 G HA3 0.806 4.768 3.960 0.003 0.000 0.270 109 G C -0.769 174.123 174.900 -0.012 0.000 1.352 109 G CA -0.298 44.796 45.100 -0.011 0.000 1.060 109 G HN 0.430 nan 8.290 nan 0.000 0.538 110 S N -1.909 113.783 115.700 -0.013 0.000 2.570 110 S HA 0.688 5.160 4.470 0.003 0.000 0.270 110 S C -0.737 173.854 174.600 -0.015 0.000 1.149 110 S CA -0.412 57.779 58.200 -0.014 0.000 0.837 110 S CB 1.691 64.882 63.200 -0.015 0.000 1.124 110 S HN 1.431 nan 8.310 nan 0.000 0.465 111 V N -0.109 119.797 119.914 -0.013 0.000 3.040 111 V HA 0.712 4.834 4.120 0.003 0.000 0.312 111 V C -0.876 175.207 176.094 -0.018 0.000 1.115 111 V CA -1.135 61.159 62.300 -0.010 0.000 0.998 111 V CB 1.798 33.626 31.823 0.009 0.000 1.042 111 V HN 0.782 nan 8.190 nan 0.000 0.433 112 N N 1.996 120.678 118.700 -0.029 0.000 2.497 112 N HA 0.454 5.195 4.740 0.003 0.000 0.271 112 N C -0.863 174.628 175.510 -0.031 0.000 1.142 112 N CA -0.104 52.915 53.050 -0.052 0.000 0.965 112 N CB 1.666 40.089 38.487 -0.107 0.000 1.077 112 N HN 0.782 nan 8.380 nan 0.000 0.462 113 L N 2.799 123.991 121.223 -0.052 0.000 2.276 113 L HA 0.381 4.723 4.340 0.003 0.000 0.286 113 L C -0.378 176.455 176.870 -0.062 0.000 1.024 113 L CA -0.159 54.641 54.840 -0.066 0.000 0.826 113 L CB 0.234 42.225 42.059 -0.114 0.000 1.211 113 L HN 0.531 nan 8.230 nan 0.000 0.422 114 N N 4.765 123.450 118.700 -0.026 0.000 2.581 114 N HA 0.569 5.311 4.740 0.003 0.000 0.279 114 N C -1.637 173.854 175.510 -0.031 0.000 1.124 114 N CA -0.391 52.656 53.050 -0.005 0.000 0.833 114 N CB 1.237 39.726 38.487 0.002 0.000 1.338 114 N HN 0.413 nan 8.380 nan 0.000 0.533 118 E N 1.263 121.294 120.200 -0.282 0.000 2.317 118 E HA 0.566 4.918 4.350 0.003 0.000 0.270 118 E C -1.607 174.611 176.600 -0.637 0.000 0.885 118 E CA -1.027 55.195 56.400 -0.296 0.000 0.760 118 E CB 2.690 32.319 29.700 -0.120 0.000 1.227 118 E HN 0.143 nan 8.360 nan 0.000 0.434 119 F N 1.408 121.177 119.950 -0.302 0.000 2.382 119 F HA 0.175 4.704 4.527 0.003 0.000 0.361 119 F C 0.168 175.846 175.800 -0.204 0.000 1.109 119 F CA -0.959 56.730 58.000 -0.517 0.000 1.031 119 F CB 1.114 39.619 39.000 -0.825 0.000 1.234 119 F HN 0.262 nan 8.300 nan 0.000 0.445 120 D N 4.136 124.619 120.400 0.138 0.000 2.312 120 D HA 0.245 4.887 4.640 0.003 0.000 0.252 120 D C 0.200 176.633 176.300 0.221 0.000 1.150 120 D CA 0.107 54.198 54.000 0.151 0.000 0.870 120 D CB 1.013 41.896 40.800 0.139 0.000 1.153 120 D HN 0.569 nan 8.370 nan 0.000 0.457 121 L N 3.200 124.495 121.223 0.119 0.000 3.014 121 L HA 0.390 4.732 4.340 0.003 0.000 0.263 121 L C 1.551 178.473 176.870 0.087 0.000 1.207 121 L CA -0.200 54.699 54.840 0.099 0.000 1.017 121 L CB -0.561 41.510 42.059 0.021 0.000 1.360 121 L HN 0.628 nan 8.230 nan 0.000 0.560 122 A N 1.588 124.447 122.820 0.066 0.000 5.093 122 A HA -0.332 3.990 4.320 0.003 0.000 0.329 122 A C 0.914 178.545 177.584 0.077 0.000 1.836 122 A CA 1.721 53.785 52.037 0.044 0.000 0.707 122 A CB -0.722 18.287 19.000 0.014 0.000 1.389 122 A HN 0.476 nan 8.150 nan 0.000 0.383 123 R N -1.716 118.843 120.500 0.098 0.000 2.629 123 R HA 0.451 4.793 4.340 0.003 0.000 0.275 123 R C -1.258 175.085 176.300 0.072 0.000 1.719 123 R CA -0.307 55.878 56.100 0.141 0.000 1.472 123 R CB 0.426 30.840 30.300 0.190 0.000 1.237 123 R HN 0.556 nan 8.270 nan 0.000 0.589 124 F N 4.272 124.139 119.950 -0.139 0.000 2.472 124 F HA 0.324 4.853 4.527 0.003 0.000 0.364 124 F C -1.770 173.650 175.800 -0.634 0.000 1.090 124 F CA -2.456 55.358 58.000 -0.309 0.000 1.188 124 F CB 1.136 39.987 39.000 -0.249 0.000 1.105 124 F HN 0.324 nan 8.300 nan 0.000 0.536 125 P HA 0.081 nan 4.420 nan 0.000 0.238 125 P C 0.474 177.043 177.300 -1.220 0.000 1.714 125 P CA 0.419 62.371 63.100 -1.914 0.000 0.908 125 P CB -0.148 30.830 31.700 -1.202 0.000 1.893 126 A N 0.675 122.999 122.820 -0.827 0.000 1.940 126 A HA -0.206 4.115 4.320 0.003 0.000 0.221 126 A C 1.494 179.001 177.584 -0.129 0.000 1.190 126 A CA 2.159 54.025 52.037 -0.285 0.000 0.647 126 A CB -1.754 17.310 19.000 0.108 0.000 0.821 126 A HN 0.406 nan 8.150 nan 0.000 0.457 130 Q N 1.657 121.551 119.800 0.157 0.000 2.306 130 Q HA 0.467 4.809 4.340 0.003 0.000 0.265 130 Q C -0.441 175.649 176.000 0.150 0.000 1.022 130 Q CA 0.138 56.015 55.803 0.124 0.000 0.853 130 Q CB 1.493 30.286 28.738 0.091 0.000 1.327 130 Q HN 1.345 nan 8.270 nan 0.000 0.449 131 N N 0.139 118.904 118.700 0.109 0.000 2.750 131 N HA -0.233 4.508 4.740 0.003 0.000 0.307 131 N C -1.042 174.538 175.510 0.117 0.000 1.174 131 N CA 0.569 53.676 53.050 0.094 0.000 0.751 131 N CB -1.184 37.339 38.487 0.060 0.000 1.005 131 N HN 0.529 nan 8.380 nan 0.000 0.570 132 I N 1.585 122.226 120.570 0.118 0.000 2.395 132 I HA 0.311 4.483 4.170 0.003 0.000 0.289 132 I C 0.642 176.766 176.117 0.011 0.000 1.023 132 I CA -0.512 60.847 61.300 0.098 0.000 1.350 132 I CB 0.489 38.535 38.000 0.076 0.000 1.409 132 I HN 0.459 nan 8.210 nan 0.000 0.507 133 I N 6.917 127.471 120.570 -0.027 0.000 2.533 133 I HA 0.268 4.440 4.170 0.003 0.000 0.290 133 I C -0.974 175.053 176.117 -0.150 0.000 1.056 133 I CA -0.818 60.433 61.300 -0.082 0.000 1.057 133 I CB 2.366 40.327 38.000 -0.064 0.000 1.240 133 I HN 0.346 nan 8.210 nan 0.000 0.423 134 L N 6.020 127.117 121.223 -0.210 0.000 2.277 134 L HA 0.478 4.820 4.340 0.003 0.000 0.284 134 L C -0.437 176.283 176.870 -0.250 0.000 1.028 134 L CA 0.290 54.955 54.840 -0.292 0.000 0.835 134 L CB 1.197 43.020 42.059 -0.393 0.000 1.215 134 L HN 0.458 nan 8.230 nan 0.000 0.425 135 S N 6.445 122.031 115.700 -0.191 0.000 2.452 135 S HA 0.587 5.059 4.470 0.003 0.000 0.284 135 S C -0.077 174.426 174.600 -0.162 0.000 1.171 135 S CA -0.304 57.791 58.200 -0.174 0.000 1.064 135 S CB 0.471 63.594 63.200 -0.129 0.000 0.967 135 S HN 0.524 nan 8.310 nan 0.000 0.484 136 I N 4.079 124.502 120.570 -0.245 0.000 2.359 136 I HA 0.257 4.429 4.170 0.003 0.000 0.284 136 I C -0.791 175.120 176.117 -0.344 0.000 1.018 136 I CA -0.709 60.382 61.300 -0.349 0.000 1.173 136 I CB 1.196 38.873 38.000 -0.539 0.000 1.326 136 I HN 0.356 nan 8.210 nan 0.000 0.462 137 L N 8.328 129.352 121.223 -0.332 0.000 2.270 137 L HA 0.344 4.686 4.340 0.003 0.000 0.286 137 L C 0.760 177.466 176.870 -0.273 0.000 1.059 137 L CA 0.042 54.730 54.840 -0.253 0.000 0.839 137 L CB 0.660 42.609 42.059 -0.182 0.000 1.221 137 L HN 0.669 nan 8.230 nan 0.000 0.431 138 T N 1.720 116.111 114.554 -0.272 0.000 2.855 138 T HA 0.539 4.891 4.350 0.003 0.000 0.314 138 T C 0.844 175.470 174.700 -0.125 0.000 1.077 138 T CA -0.146 61.811 62.100 -0.238 0.000 1.095 138 T CB 0.832 69.310 68.868 -0.650 0.000 0.987 138 T HN 0.710 nan 8.240 nan 0.000 0.546 139 G N 0.814 109.678 108.800 0.107 0.000 2.582 139 G HA2 0.480 4.442 3.960 0.003 0.000 0.232 139 G HA3 0.480 4.442 3.960 0.003 0.000 0.232 139 G C -0.468 174.577 174.900 0.242 0.000 1.458 139 G CA -0.627 44.576 45.100 0.171 0.000 1.062 139 G HN 0.743 nan 8.290 nan 0.000 0.566 140 Q N -0.692 119.287 119.800 0.299 0.000 2.301 140 Q HA 0.563 4.905 4.340 0.003 0.000 0.267 140 Q C -0.135 176.119 176.000 0.423 0.000 1.035 140 Q CA -0.727 55.265 55.803 0.315 0.000 0.856 140 Q CB 1.977 30.823 28.738 0.179 0.000 1.337 140 Q HN 0.590 nan 8.270 nan 0.000 0.450 141 A N 2.992 126.074 122.820 0.436 0.000 2.401 141 A HA 0.506 4.828 4.320 0.003 0.000 0.259 141 A C -2.042 175.631 177.584 0.148 0.000 1.103 141 A CA -0.940 51.254 52.037 0.262 0.000 0.789 141 A CB -0.420 18.721 19.000 0.235 0.000 1.035 141 A HN 0.396 nan 8.150 nan 0.000 0.491 142 P HA 0.096 nan 4.420 nan 0.000 0.268 142 P C 0.182 177.484 177.300 0.003 0.000 1.208 142 P CA -0.035 63.072 63.100 0.012 0.000 0.777 142 P CB 0.512 32.148 31.700 -0.107 0.000 0.875 143 S N 0.786 116.479 115.700 -0.012 0.000 2.562 143 S HA 0.383 4.855 4.470 0.003 0.000 0.281 143 S C 1.470 176.056 174.600 -0.023 0.000 1.333 143 S CA 0.892 59.089 58.200 -0.006 0.000 1.052 143 S CB -0.819 62.376 63.200 -0.008 0.000 0.884 143 S HN 0.859 nan 8.310 nan 0.000 0.506 144 G N 1.978 110.773 108.800 -0.009 0.000 2.284 144 G HA2 -0.236 3.726 3.960 0.003 0.000 0.247 144 G HA3 -0.236 3.726 3.960 0.003 0.000 0.247 144 G C 0.203 175.094 174.900 -0.014 0.000 1.012 144 G CA 0.375 45.465 45.100 -0.015 0.000 0.618 144 G HN 1.857 nan 8.290 nan 0.000 0.521 145 V N -1.399 118.507 119.914 -0.015 0.000 3.102 145 V HA 0.985 5.107 4.120 0.003 0.000 0.312 145 V C 0.014 176.109 176.094 0.002 0.000 1.135 145 V CA 0.097 62.389 62.300 -0.013 0.000 1.022 145 V CB 1.854 33.658 31.823 -0.032 0.000 1.056 145 V HN 1.525 nan 8.190 nan 0.000 0.436 146 S N 1.313 117.013 115.700 0.000 0.000 2.568 146 S HA 0.862 5.334 4.470 0.003 0.000 0.302 146 S C -0.895 173.685 174.600 -0.033 0.000 1.082 146 S CA -0.697 57.511 58.200 0.015 0.000 1.009 146 S CB 1.602 64.824 63.200 0.036 0.000 1.069 146 S HN 0.737 nan 8.310 nan 0.000 0.500 147 I N 2.222 122.754 120.570 -0.064 0.000 2.359 147 I HA 0.368 4.540 4.170 0.003 0.000 0.294 147 I C -0.679 175.408 176.117 -0.049 0.000 0.987 147 I CA -0.535 60.656 61.300 -0.183 0.000 1.225 147 I CB 1.185 38.807 38.000 -0.630 0.000 1.366 147 I HN 0.736 nan 8.210 nan 0.000 0.466 148 N N 5.769 124.435 118.700 -0.056 0.000 2.746 148 N HA 0.795 5.537 4.740 0.003 0.000 0.250 148 N C -0.956 174.548 175.510 -0.010 0.000 1.146 148 N CA -0.450 52.602 53.050 0.004 0.000 0.828 148 N CB 1.626 40.117 38.487 0.006 0.000 1.158 148 N HN 0.707 nan 8.380 nan 0.000 0.519 149 A N 0.474 123.303 122.820 0.015 0.000 2.586 149 A HA 0.877 5.199 4.320 0.003 0.000 0.290 149 A C -1.171 176.437 177.584 0.040 0.000 1.086 149 A CA -0.608 51.431 52.037 0.004 0.000 0.665 149 A CB 1.356 20.294 19.000 -0.103 0.000 1.279 149 A HN 0.267 nan 8.150 nan 0.000 0.423 150 S N -0.998 114.712 115.700 0.017 0.000 2.618 150 S HA 0.790 5.262 4.470 0.003 0.000 0.277 150 S C -1.407 173.143 174.600 -0.084 0.000 1.138 150 S CA -0.334 57.845 58.200 -0.035 0.000 0.844 150 S CB 0.969 64.103 63.200 -0.109 0.000 1.127 150 S HN 0.501 nan 8.310 nan 0.000 0.474 151 F N 1.598 121.631 119.950 0.139 0.000 2.404 151 F HA 0.523 5.052 4.527 0.003 0.000 0.339 151 F C -0.624 175.197 175.800 0.035 0.000 1.105 151 F CA -0.375 57.773 58.000 0.247 0.000 1.087 151 F CB 0.790 39.985 39.000 0.324 0.000 1.143 151 F HN 0.429 nan 8.300 nan 0.000 0.491 152 Y N 3.779 124.322 120.300 0.406 0.000 2.341 152 Y HA 0.483 5.034 4.550 0.003 0.000 0.338 152 Y C -0.353 175.710 175.900 0.271 0.000 0.965 152 Y CA -1.239 57.025 58.100 0.274 0.000 1.108 152 Y CB 1.073 39.639 38.460 0.177 0.000 1.180 152 Y HN 0.202 nan 8.280 nan 0.000 0.458 153 I N 3.533 124.304 120.570 0.335 0.000 2.339 153 I HA 0.310 4.482 4.170 0.003 0.000 0.290 153 I C -0.138 176.085 176.117 0.178 0.000 0.994 153 I CA -0.610 60.831 61.300 0.234 0.000 1.191 153 I CB 1.098 39.209 38.000 0.184 0.000 1.343 153 I HN 0.563 nan 8.210 nan 0.000 0.458 154 T N 7.495 122.129 114.554 0.135 0.000 2.791 154 T HA 0.616 4.967 4.350 0.003 0.000 0.288 154 T C 0.175 174.879 174.700 0.007 0.000 0.999 154 T CA -0.291 61.863 62.100 0.089 0.000 0.952 154 T CB 1.169 70.093 68.868 0.093 0.000 0.938 154 T HN 0.254 nan 8.240 nan 0.000 0.444 155 I N 2.704 123.244 120.570 -0.050 0.000 2.359 155 I HA 0.307 4.479 4.170 0.003 0.000 0.294 155 I C 0.418 176.342 176.117 -0.320 0.000 0.987 155 I CA -0.664 60.486 61.300 -0.251 0.000 1.225 155 I CB 1.574 39.306 38.000 -0.447 0.000 1.366 155 I HN 0.441 nan 8.210 nan 0.000 0.466 156 T N 5.719 120.076 114.554 -0.328 0.000 2.832 156 T HA 0.402 4.753 4.350 0.003 0.000 0.313 156 T C -0.453 174.042 174.700 -0.342 0.000 1.035 156 T CA -0.214 61.735 62.100 -0.252 0.000 0.950 156 T CB -0.162 68.638 68.868 -0.114 0.000 0.984 156 T HN 0.189 nan 8.240 nan 0.000 0.486 157 Y N 1.598 121.661 120.300 -0.396 0.000 2.408 157 Y HA 0.561 5.113 4.550 0.003 0.000 0.324 157 Y C 0.873 176.668 175.900 -0.176 0.000 1.302 157 Y CA -1.044 56.846 58.100 -0.350 0.000 1.384 157 Y CB 1.002 39.076 38.460 -0.643 0.000 1.367 157 Y HN 0.494 nan 8.280 nan 0.000 0.525 158 E N 0.870 121.214 120.200 0.241 0.000 2.291 158 E HA 0.246 4.598 4.350 0.003 0.000 0.276 158 E C -1.314 175.410 176.600 0.205 0.000 0.896 158 E CA -1.030 55.502 56.400 0.220 0.000 0.774 158 E CB 1.110 30.906 29.700 0.160 0.000 1.227 158 E HN 0.374 nan 8.360 nan 0.000 0.413 159 R N 3.822 124.428 120.500 0.177 0.000 2.309 159 R HA 0.228 4.570 4.340 0.003 0.000 0.331 159 R C -1.289 174.957 176.300 -0.091 0.000 1.116 159 R CA -0.080 56.054 56.100 0.057 0.000 0.970 159 R CB 0.009 30.334 30.300 0.043 0.000 1.024 159 R HN 0.302 nan 8.270 nan 0.000 0.472 160 V N 4.559 124.303 119.914 -0.282 0.000 2.370 160 V HA 0.277 4.399 4.120 0.003 0.000 0.283 160 V C 0.764 176.621 176.094 -0.395 0.000 1.023 160 V CA -0.695 61.323 62.300 -0.470 0.000 0.857 160 V CB 1.624 32.791 31.823 -1.094 0.000 0.985 160 V HN 0.790 nan 8.190 nan 0.000 0.443 161 T N 2.066 116.480 114.554 -0.233 0.000 2.912 161 T HA 0.617 4.969 4.350 0.003 0.000 0.280 161 T C 1.351 175.973 174.700 -0.130 0.000 0.989 161 T CA 0.050 62.059 62.100 -0.152 0.000 0.995 161 T CB 1.836 70.647 68.868 -0.094 0.000 1.077 161 T HN 0.678 nan 8.240 nan 0.000 0.531 162 A N 0.381 123.153 122.820 -0.080 0.000 1.940 162 A HA -0.114 4.208 4.320 0.003 0.000 0.219 162 A C 2.354 179.911 177.584 -0.045 0.000 1.176 162 A CA 2.046 54.053 52.037 -0.050 0.000 0.631 162 A CB -1.224 17.758 19.000 -0.030 0.000 0.814 162 A HN 0.859 nan 8.150 nan 0.000 0.446 163 Q N 0.340 120.112 119.800 -0.046 0.000 2.084 163 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 163 Q C 1.904 177.881 176.000 -0.040 0.000 0.978 163 Q CA 2.412 58.193 55.803 -0.037 0.000 0.844 163 Q CB -0.467 28.251 28.738 -0.033 0.000 0.898 163 Q HN 0.772 nan 8.270 nan 0.000 0.426 164 E N -0.413 119.753 120.200 -0.056 0.000 2.058 164 E HA -0.191 4.161 4.350 0.003 0.000 0.194 164 E C 1.952 178.527 176.600 -0.042 0.000 0.997 164 E CA 1.612 57.979 56.400 -0.054 0.000 0.801 164 E CB -0.321 29.328 29.700 -0.084 0.000 0.746 164 E HN 0.533 nan 8.360 nan 0.000 0.450 165 I N 0.892 121.432 120.570 -0.050 0.000 2.163 165 I HA -0.298 3.874 4.170 0.003 0.000 0.243 165 I C 2.634 178.745 176.117 -0.011 0.000 1.085 165 I CA 0.929 62.220 61.300 -0.015 0.000 1.347 165 I CB -0.326 37.673 38.000 -0.001 0.000 1.044 165 I HN 0.276 nan 8.210 nan 0.000 0.408 166 L N 0.611 121.823 121.223 -0.019 0.000 1.990 166 L HA -0.266 4.076 4.340 0.003 0.000 0.213 166 L C 2.828 179.688 176.870 -0.015 0.000 1.072 166 L CA 2.257 57.087 54.840 -0.017 0.000 0.755 166 L CB -0.414 41.634 42.059 -0.019 0.000 0.889 166 L HN 0.420 nan 8.230 nan 0.000 0.432 167 S N -1.559 114.132 115.700 -0.016 0.000 2.474 167 S HA -0.158 4.314 4.470 0.003 0.000 0.235 167 S C 1.347 175.942 174.600 -0.008 0.000 0.997 167 S CA 0.809 59.001 58.200 -0.012 0.000 0.949 167 S CB -0.295 62.897 63.200 -0.013 0.000 0.766 167 S HN 0.511 nan 8.310 nan 0.000 0.517 168 E N 0.554 120.751 120.200 -0.005 0.000 2.463 168 E HA 0.341 4.693 4.350 0.003 0.000 0.193 168 E C 1.087 177.689 176.600 0.002 0.000 1.041 168 E CA 0.193 56.595 56.400 0.004 0.000 0.879 168 E CB 0.223 29.932 29.700 0.015 0.000 0.997 168 E HN 0.701 nan 8.360 nan 0.000 0.478 169 G N 0.231 109.026 108.800 -0.008 0.000 2.229 169 G HA2 -0.156 3.806 3.960 0.003 0.000 0.189 169 G HA3 -0.156 3.806 3.960 0.003 0.000 0.189 169 G C 0.697 175.577 174.900 -0.034 0.000 1.000 169 G CA -0.384 44.705 45.100 -0.019 0.000 0.663 169 G HN 0.697 nan 8.290 nan 0.000 0.493 170 G N -0.494 108.291 108.800 -0.026 0.000 2.553 170 G HA2 -0.032 3.930 3.960 0.003 0.000 0.242 170 G HA3 -0.032 3.930 3.960 0.003 0.000 0.242 170 G C 0.129 174.993 174.900 -0.059 0.000 1.277 170 G CA 0.043 45.122 45.100 -0.035 0.000 0.910 170 G HN 1.248 nan 8.290 nan 0.000 0.576 171 L N 0.964 122.135 121.223 -0.086 0.000 2.400 171 L HA 0.677 5.019 4.340 0.003 0.000 0.264 171 L C 1.637 178.313 176.870 -0.323 0.000 1.061 171 L CA -0.455 54.296 54.840 -0.149 0.000 0.799 171 L CB 0.818 42.825 42.059 -0.086 0.000 1.240 171 L HN 1.026 nan 8.230 nan 0.000 0.461 172 G N -0.652 107.751 108.800 -0.662 0.000 2.599 172 G HA2 0.356 4.318 3.960 0.003 0.000 0.264 172 G HA3 0.356 4.318 3.960 0.003 0.000 0.264 172 G C 0.904 175.539 174.900 -0.443 0.000 1.200 172 G CA 0.131 44.533 45.100 -1.162 0.000 0.896 172 G HN 0.841 nan 8.290 nan 0.000 0.536 173 A N 0.491 123.168 122.820 -0.237 0.000 1.903 173 A HA -0.212 4.110 4.320 0.003 0.000 0.219 173 A C 1.972 179.566 177.584 0.017 0.000 1.191 173 A CA 2.590 54.603 52.037 -0.041 0.000 0.638 173 A CB -0.686 18.339 19.000 0.041 0.000 0.823 173 A HN 0.737 nan 8.150 nan 0.000 0.451 174 D N -1.998 118.465 120.400 0.106 0.000 2.371 174 D HA 0.256 4.898 4.640 0.003 0.000 0.221 174 D C 1.219 177.567 176.300 0.080 0.000 0.986 174 D CA 1.034 55.102 54.000 0.113 0.000 0.899 174 D CB -0.871 40.031 40.800 0.170 0.000 0.902 174 D HN 0.954 nan 8.370 nan 0.000 0.530 175 G N -0.101 108.719 108.800 0.033 0.000 2.187 175 G HA2 -0.354 3.608 3.960 0.003 0.000 0.261 175 G HA3 -0.354 3.608 3.960 0.003 0.000 0.261 175 G C 0.053 174.986 174.900 0.055 0.000 1.000 175 G CA 0.557 45.665 45.100 0.013 0.000 0.718 175 G HN 0.507 nan 8.290 nan 0.000 0.519 179 L N 0.661 121.856 121.223 -0.047 0.000 2.079 179 L HA -0.086 4.256 4.340 0.003 0.000 0.210 179 L C 1.244 178.204 176.870 0.151 0.000 1.081 179 L CA 2.266 57.060 54.840 -0.077 0.000 0.752 179 L CB -0.285 41.706 42.059 -0.114 0.000 0.896 179 L HN 0.683 nan 8.230 nan 0.000 0.433 180 A N -0.697 122.194 122.820 0.118 0.000 2.476 180 A HA 0.170 4.492 4.320 0.003 0.000 0.263 180 A C 0.571 178.236 177.584 0.135 0.000 1.342 180 A CA -0.241 51.868 52.037 0.119 0.000 0.926 180 A CB -0.560 18.487 19.000 0.078 0.000 1.019 180 A HN 0.294 nan 8.150 nan 0.000 0.515 181 T N 0.492 115.155 114.554 0.180 0.000 2.919 181 T HA 0.374 4.726 4.350 0.003 0.000 0.302 181 T C -0.120 174.644 174.700 0.106 0.000 1.031 181 T CA 0.318 62.495 62.100 0.128 0.000 1.127 181 T CB 1.213 70.151 68.868 0.117 0.000 0.952 181 T HN 0.052 nan 8.240 nan 0.000 0.540 182 V N 5.218 125.178 119.914 0.076 0.000 2.349 182 V HA 0.339 4.461 4.120 0.003 0.000 0.284 182 V C -0.138 176.007 176.094 0.084 0.000 1.014 182 V CA -0.727 61.613 62.300 0.066 0.000 0.826 182 V CB 1.046 32.849 31.823 -0.033 0.000 1.009 182 V HN 0.708 nan 8.190 nan 0.000 0.431 183 L N 8.225 129.516 121.223 0.114 0.000 2.265 183 L HA 0.459 4.800 4.340 0.003 0.000 0.288 183 L C -2.038 174.892 176.870 0.100 0.000 1.058 183 L CA -1.621 53.292 54.840 0.121 0.000 0.809 183 L CB 1.873 44.006 42.059 0.123 0.000 1.179 183 L HN 0.380 nan 8.230 nan 0.000 0.429 184 P HA 0.083 nan 4.420 nan 0.000 0.275 184 P C -1.069 176.176 177.300 -0.092 0.000 1.228 184 P CA -0.496 62.606 63.100 0.003 0.000 0.786 184 P CB 1.246 32.938 31.700 -0.013 0.000 0.927 185 K N 2.365 122.676 120.400 -0.148 0.000 2.752 185 K HA 0.307 4.629 4.320 0.003 0.000 0.199 185 K C -1.427 175.030 176.600 -0.240 0.000 1.069 185 K CA -0.488 55.685 56.287 -0.190 0.000 1.033 185 K CB 0.606 33.004 32.500 -0.171 0.000 1.229 185 K HN 0.148 nan 8.250 nan 0.000 0.572 186 V N 5.699 125.363 119.914 -0.416 0.000 2.288 186 V HA 0.363 4.485 4.120 0.003 0.000 0.266 186 V C -0.110 175.912 176.094 -0.121 0.000 1.048 186 V CA -0.624 61.473 62.300 -0.339 0.000 0.842 186 V CB 0.521 31.907 31.823 -0.729 0.000 1.064 186 V HN 0.511 nan 8.190 nan 0.000 0.472 187 I N 3.525 124.111 120.570 0.027 0.000 2.530 187 I HA 0.508 4.680 4.170 0.003 0.000 0.297 187 I C 0.091 176.315 176.117 0.178 0.000 1.011 187 I CA -0.749 60.613 61.300 0.104 0.000 1.107 187 I CB 2.078 40.132 38.000 0.088 0.000 1.285 187 I HN 0.594 nan 8.210 nan 0.000 0.436 188 E N 5.991 126.283 120.200 0.154 0.000 2.151 188 E HA 0.585 4.937 4.350 0.003 0.000 0.275 188 E C -1.323 175.358 176.600 0.135 0.000 0.936 188 E CA -0.471 56.011 56.400 0.137 0.000 0.777 188 E CB 1.366 31.159 29.700 0.155 0.000 1.108 188 E HN 0.460 nan 8.360 nan 0.000 0.401 189 I N 7.030 127.667 120.570 0.112 0.000 2.418 189 I HA 0.372 4.544 4.170 0.003 0.000 0.287 189 I C -2.202 173.876 176.117 -0.064 0.000 1.008 189 I CA -2.237 59.111 61.300 0.081 0.000 1.104 189 I CB 1.856 39.972 38.000 0.193 0.000 1.264 189 I HN 0.406 nan 8.210 nan 0.000 0.438 190 P HA 0.339 nan 4.420 nan 0.000 0.282 190 P C -0.848 176.018 177.300 -0.724 0.000 1.259 190 P CA -0.391 62.322 63.100 -0.645 0.000 0.826 190 P CB 1.740 32.948 31.700 -0.820 0.000 1.064 191 T N 1.980 116.005 114.554 -0.882 0.000 3.078 191 T HA 0.396 4.748 4.350 0.003 0.000 0.328 191 T C -0.467 173.877 174.700 -0.593 0.000 0.987 191 T CA -0.117 61.626 62.100 -0.594 0.000 1.049 191 T CB -0.375 68.277 68.868 -0.360 0.000 1.011 191 T HN 0.084 nan 8.240 nan 0.000 0.463 192 F N 2.263 122.107 119.950 -0.177 0.000 2.382 192 F HA 0.382 4.911 4.527 0.003 0.000 0.331 192 F C 1.420 177.160 175.800 -0.100 0.000 1.121 192 F CA -0.987 56.928 58.000 -0.142 0.000 1.183 192 F CB 0.313 39.261 39.000 -0.087 0.000 1.207 192 F HN 0.482 nan 8.300 nan 0.000 0.555 193 N N -0.777 118.002 118.700 0.132 0.000 2.758 193 N HA -0.165 4.577 4.740 0.003 0.000 0.248 193 N C -1.070 174.437 175.510 -0.004 0.000 1.076 193 N CA 0.238 53.319 53.050 0.052 0.000 0.696 193 N CB -1.707 36.813 38.487 0.055 0.000 0.979 193 N HN 0.251 nan 8.380 nan 0.000 0.550 194 V N 2.068 121.958 119.914 -0.040 0.000 2.439 194 V HA 0.178 4.299 4.120 0.003 0.000 0.271 194 V C -1.238 174.824 176.094 -0.052 0.000 1.040 194 V CA -0.793 61.463 62.300 -0.072 0.000 1.002 194 V CB 0.919 32.670 31.823 -0.120 0.000 1.000 194 V HN 0.118 nan 8.190 nan 0.000 0.477 195 P HA 0.226 nan 4.420 nan 0.000 0.274 195 P C -0.305 176.969 177.300 -0.043 0.000 1.231 195 P CA -0.246 62.833 63.100 -0.036 0.000 0.790 195 P CB 0.966 32.648 31.700 -0.030 0.000 0.951 196 A N 2.070 124.870 122.820 -0.035 0.000 2.483 196 A HA 0.405 4.727 4.320 0.003 0.000 0.238 196 A C 0.483 178.046 177.584 -0.036 0.000 1.070 196 A CA 0.599 52.614 52.037 -0.037 0.000 0.770 196 A CB -0.556 18.427 19.000 -0.027 0.000 1.008 196 A HN 0.604 nan 8.150 nan 0.000 0.497 197 S N -0.685 114.992 115.700 -0.038 0.000 2.558 197 S HA 0.401 4.873 4.470 0.003 0.000 0.277 197 S C 0.723 175.306 174.600 -0.027 0.000 1.143 197 S CA 0.136 58.317 58.200 -0.032 0.000 0.865 197 S CB 0.861 64.038 63.200 -0.038 0.000 1.102 197 S HN 1.734 nan 8.310 nan 0.000 0.454 198 S N 2.559 118.249 115.700 -0.017 0.000 2.425 198 S HA 0.413 4.885 4.470 0.003 0.000 0.225 198 S C 0.814 175.411 174.600 -0.006 0.000 1.024 198 S CA 0.480 58.675 58.200 -0.009 0.000 0.951 198 S CB -0.204 62.995 63.200 -0.003 0.000 0.796 198 S HN 1.220 nan 8.310 nan 0.000 0.498 199 A N 2.549 125.362 122.820 -0.011 0.000 2.312 199 A HA 0.745 5.067 4.320 0.003 0.000 0.326 199 A C -2.892 174.678 177.584 -0.024 0.000 1.172 199 A CA -2.201 49.830 52.037 -0.011 0.000 0.821 199 A CB 0.268 19.262 19.000 -0.010 0.000 1.166 199 A HN 0.234 nan 8.150 nan 0.000 0.493 200 P HA 0.210 nan 4.420 nan 0.000 0.265 200 P C -0.564 176.694 177.300 -0.071 0.000 1.193 200 P CA 0.538 63.606 63.100 -0.053 0.000 0.765 200 P CB 0.234 31.900 31.700 -0.056 0.000 0.823 201 I N -1.206 119.306 120.570 -0.097 0.000 2.957 201 I HA 0.536 4.708 4.170 0.003 0.000 0.310 201 I C 0.007 176.030 176.117 -0.156 0.000 1.063 201 I CA -1.495 59.749 61.300 -0.094 0.000 1.033 201 I CB 1.667 39.623 38.000 -0.074 0.000 1.230 201 I HN 0.204 nan 8.210 nan 0.000 0.447 202 H N 2.374 121.310 119.070 -0.223 0.000 3.107 202 H HA 0.165 4.723 4.556 0.003 0.000 0.301 202 H C -0.116 174.979 175.328 -0.389 0.000 0.981 202 H CA 0.528 56.380 56.048 -0.327 0.000 1.443 202 H CB 0.980 30.550 29.762 -0.321 0.000 1.479 202 H HN 0.520 nan 8.280 nan 0.000 0.564 203 V N 4.059 123.321 119.914 -1.087 0.000 2.690 203 V HA 0.415 4.537 4.120 0.003 0.000 0.240 203 V C 0.740 176.233 176.094 -1.002 0.000 1.078 203 V CA 1.030 62.761 62.300 -0.949 0.000 1.102 203 V CB -0.125 30.962 31.823 -1.228 0.000 0.800 203 V HN 0.974 nan 8.190 nan 0.000 0.479 204 A N -1.830 120.175 122.820 -1.358 0.000 2.566 204 A HA 0.701 5.023 4.320 0.003 0.000 0.290 204 A C -2.176 175.113 177.584 -0.492 0.000 1.071 204 A CA -0.483 51.152 52.037 -0.670 0.000 0.658 204 A CB 0.610 19.500 19.000 -0.184 0.000 1.285 204 A HN 0.088 nan 8.150 nan 0.000 0.427 205 Y N -0.220 120.118 120.300 0.063 0.000 2.387 205 Y HA 0.595 5.147 4.550 0.003 0.000 0.330 205 Y C 0.086 176.003 175.900 0.029 0.000 1.133 205 Y CA -0.608 57.541 58.100 0.080 0.000 1.152 205 Y CB 1.293 39.807 38.460 0.090 0.000 1.215 205 Y HN 0.486 nan 8.280 nan 0.000 0.466 206 L N 2.691 123.978 121.223 0.108 0.000 2.319 206 L HA 0.189 4.531 4.340 0.003 0.000 0.280 206 L C 0.289 177.134 176.870 -0.041 0.000 1.099 206 L CA 0.010 54.766 54.840 -0.140 0.000 0.828 206 L CB 0.568 42.303 42.059 -0.539 0.000 1.150 206 L HN 0.576 nan 8.230 nan 0.000 0.442 207 Q N 4.941 124.742 119.800 0.002 0.000 2.311 207 Q HA 0.162 4.504 4.340 0.003 0.000 0.272 207 Q C -2.147 173.854 176.000 0.002 0.000 1.012 207 Q CA -1.313 54.491 55.803 0.002 0.000 0.891 207 Q CB 0.898 29.619 28.738 -0.028 0.000 1.201 207 Q HN 0.368 nan 8.270 nan 0.000 0.391 208 P HA 0.170 nan 4.420 nan 0.000 0.277 208 P C -0.178 177.029 177.300 -0.156 0.000 1.276 208 P CA 0.392 63.439 63.100 -0.089 0.000 0.788 208 P CB 0.492 32.139 31.700 -0.088 0.000 1.114 209 G N -1.518 107.144 108.800 -0.230 0.000 2.159 209 G HA2 -0.172 3.790 3.960 0.003 0.000 0.256 209 G HA3 -0.172 3.790 3.960 0.003 0.000 0.256 209 G C -0.179 174.508 174.900 -0.355 0.000 0.977 209 G CA 0.415 45.338 45.100 -0.295 0.000 0.652 209 G HN 0.784 nan 8.290 nan 0.000 0.531 210 Q N -1.106 118.451 119.800 -0.406 0.000 2.565 210 Q HA 0.783 5.125 4.340 0.003 0.000 0.294 210 Q C -1.015 174.618 176.000 -0.612 0.000 1.005 210 Q CA -1.356 54.128 55.803 -0.531 0.000 0.771 210 Q CB 1.616 29.973 28.738 -0.635 0.000 1.486 210 Q HN 0.343 nan 8.270 nan 0.000 0.422 211 I N 1.695 121.816 120.570 -0.748 0.000 2.362 211 I HA 0.324 4.496 4.170 0.003 0.000 0.289 211 I C -1.218 174.430 176.117 -0.782 0.000 0.994 211 I CA -0.903 59.949 61.300 -0.746 0.000 1.158 211 I CB 0.892 38.316 38.000 -0.961 0.000 1.315 211 I HN 0.548 nan 8.210 nan 0.000 0.451 212 Y N 6.274 126.304 120.300 -0.451 0.000 2.383 212 Y HA 0.214 4.765 4.550 0.003 0.000 0.344 212 Y C 1.128 177.024 175.900 -0.008 0.000 0.986 212 Y CA -0.145 57.787 58.100 -0.280 0.000 1.175 212 Y CB 1.231 39.364 38.460 -0.545 0.000 1.152 212 Y HN 0.544 nan 8.280 nan 0.000 0.511 213 K N 3.602 124.198 120.400 0.326 0.000 2.063 213 K HA 0.150 4.471 4.320 0.003 0.000 0.204 213 K C -0.024 176.888 176.600 0.520 0.000 1.039 213 K CA 0.605 57.136 56.287 0.406 0.000 0.957 213 K CB 0.442 33.153 32.500 0.351 0.000 0.764 213 K HN 0.818 nan 8.250 nan 0.000 0.447 214 R N -0.142 120.625 120.500 0.445 0.000 2.680 214 R HA 0.265 4.607 4.340 0.003 0.000 0.269 214 R C -1.625 174.806 176.300 0.219 0.000 1.026 214 R CA -0.999 55.229 56.100 0.215 0.000 0.889 214 R CB 1.171 31.529 30.300 0.096 0.000 1.241 214 R HN -0.029 nan 8.270 nan 0.000 0.463 215 Q N 2.425 122.191 119.800 -0.058 0.000 2.325 215 Q HA 0.349 4.691 4.340 0.003 0.000 0.270 215 Q C -1.651 174.200 176.000 -0.248 0.000 1.020 215 Q CA -1.096 54.651 55.803 -0.094 0.000 0.785 215 Q CB 1.883 30.579 28.738 -0.069 0.000 1.259 215 Q HN 0.636 nan 8.270 nan 0.000 0.452 216 L N 5.173 126.280 121.223 -0.194 0.000 2.257 216 L HA 0.500 4.842 4.340 0.003 0.000 0.290 216 L C -1.625 175.199 176.870 -0.077 0.000 1.044 216 L CA -0.196 54.565 54.840 -0.133 0.000 0.810 216 L CB 1.423 43.462 42.059 -0.033 0.000 1.193 216 L HN 0.444 nan 8.230 nan 0.000 0.425 217 V N 6.783 126.688 119.914 -0.016 0.000 2.495 217 V HA 0.582 4.703 4.120 0.003 0.000 0.298 217 V C -0.886 175.442 176.094 0.390 0.000 1.031 217 V CA -0.476 61.885 62.300 0.102 0.000 0.871 217 V CB 1.336 33.236 31.823 0.128 0.000 0.988 217 V HN 0.763 nan 8.190 nan 0.000 0.432 218 Y N 3.377 123.809 120.300 0.220 0.000 2.544 218 Y HA 0.860 5.412 4.550 0.003 0.000 0.342 218 Y C -0.859 175.189 175.900 0.248 0.000 1.062 218 Y CA -1.556 56.701 58.100 0.262 0.000 1.023 218 Y CB 1.724 40.311 38.460 0.212 0.000 1.308 218 Y HN 0.519 nan 8.280 nan 0.000 0.457 219 V N 1.834 121.930 119.914 0.303 0.000 2.680 219 V HA 0.737 4.859 4.120 0.003 0.000 0.309 219 V C -1.225 175.026 176.094 0.262 0.000 1.052 219 V CA -0.900 61.511 62.300 0.185 0.000 0.908 219 V CB 1.882 33.714 31.823 0.015 0.000 1.001 219 V HN 0.758 nan 8.190 nan 0.000 0.431 220 I N 4.600 125.335 120.570 0.275 0.000 2.339 220 I HA 0.441 4.613 4.170 0.003 0.000 0.290 220 I C 0.090 176.305 176.117 0.163 0.000 0.994 220 I CA -0.222 61.232 61.300 0.257 0.000 1.191 220 I CB 1.269 39.475 38.000 0.343 0.000 1.343 220 I HN 0.904 nan 8.210 nan 0.000 0.458 221 N N 3.530 122.303 118.700 0.120 0.000 2.479 221 N HA 0.058 4.800 4.740 0.003 0.000 0.285 221 N C 1.075 176.633 175.510 0.079 0.000 1.075 221 N CA 0.020 53.117 53.050 0.078 0.000 0.967 221 N CB 1.649 40.170 38.487 0.056 0.000 1.137 221 N HN 0.616 nan 8.380 nan 0.000 0.472 222 S N 2.116 117.854 115.700 0.063 0.000 2.419 222 S HA -0.117 4.355 4.470 0.003 0.000 0.233 222 S C 1.381 176.008 174.600 0.045 0.000 1.016 222 S CA 1.399 59.632 58.200 0.055 0.000 0.974 222 S CB -0.173 63.052 63.200 0.040 0.000 0.786 222 S HN 0.663 nan 8.310 nan 0.000 0.492 223 T N 2.043 116.620 114.554 0.038 0.000 2.980 223 T HA 0.097 4.449 4.350 0.003 0.000 0.239 223 T C 2.033 176.754 174.700 0.034 0.000 1.011 223 T CA 1.096 63.215 62.100 0.030 0.000 1.171 223 T CB -0.370 68.512 68.868 0.022 0.000 0.873 223 T HN 0.684 nan 8.240 nan 0.000 0.431 224 S N 0.661 116.384 115.700 0.038 0.000 2.575 224 S HA 0.465 4.936 4.470 0.003 0.000 0.215 224 S C 1.558 176.192 174.600 0.057 0.000 0.966 224 S CA 0.256 58.479 58.200 0.039 0.000 0.911 224 S CB -0.406 62.815 63.200 0.034 0.000 0.780 224 S HN 0.742 nan 8.310 nan 0.000 0.514 225 G N 2.678 111.522 108.800 0.074 0.000 2.583 225 G HA2 -0.364 3.598 3.960 0.003 0.000 0.292 225 G HA3 -0.364 3.598 3.960 0.003 0.000 0.292 225 G C 0.506 175.483 174.900 0.129 0.000 1.203 225 G CA 0.329 45.491 45.100 0.102 0.000 0.987 225 G HN 0.662 nan 8.290 nan 0.000 0.554 226 I N 1.719 122.375 120.570 0.144 0.000 3.428 226 I HA 0.133 4.305 4.170 0.003 0.000 0.286 226 I C 0.641 176.841 176.117 0.137 0.000 1.287 226 I CA 0.275 61.685 61.300 0.183 0.000 1.396 226 I CB -0.287 37.840 38.000 0.212 0.000 1.062 226 I HN 0.391 nan 8.210 nan 0.000 0.471 227 N N 2.413 121.164 118.700 0.084 0.000 3.083 227 N HA 0.147 4.889 4.740 0.003 0.000 0.260 227 N C -1.005 174.537 175.510 0.053 0.000 1.163 227 N CA -0.405 52.674 53.050 0.048 0.000 1.060 227 N CB 0.098 38.592 38.487 0.012 0.000 1.345 227 N HN 0.446 nan 8.380 nan 0.000 0.515 228 N N -2.261 116.481 118.700 0.071 0.000 2.774 228 N HA 0.450 5.192 4.740 0.003 0.000 0.264 228 N C -0.428 175.118 175.510 0.059 0.000 1.415 228 N CA -0.900 52.182 53.050 0.053 0.000 0.815 228 N CB 1.082 39.596 38.487 0.045 0.000 1.514 228 N HN -0.027 nan 8.380 nan 0.000 0.523 229 T N -4.495 110.079 114.554 0.033 0.000 3.339 229 T HA 0.278 4.630 4.350 0.003 0.000 0.292 229 T C -0.252 174.423 174.700 -0.041 0.000 1.012 229 T CA -0.386 61.733 62.100 0.033 0.000 0.937 229 T CB -0.295 68.608 68.868 0.059 0.000 1.164 229 T HN 0.327 nan 8.240 nan 0.000 0.509 230 D N 3.130 123.484 120.400 -0.077 0.000 2.116 230 D HA -0.008 4.634 4.640 0.003 0.000 0.193 230 D C -1.492 174.672 176.300 -0.226 0.000 0.998 230 D CA 0.725 54.654 54.000 -0.118 0.000 0.836 230 D CB -1.167 39.575 40.800 -0.095 0.000 0.951 230 D HN 0.425 nan 8.370 nan 0.000 0.449 231 P HA 0.021 nan 4.420 nan 0.000 0.271 231 P C 0.304 177.325 177.300 -0.465 0.000 1.226 231 P CA 0.626 63.288 63.100 -0.730 0.000 0.765 231 P CB 0.994 31.651 31.700 -1.740 0.000 0.835 232 T N -0.630 113.828 114.554 -0.160 0.000 2.975 232 T HA 0.255 4.607 4.350 0.003 0.000 0.261 232 T C 0.174 174.981 174.700 0.178 0.000 0.984 232 T CA -0.115 62.019 62.100 0.057 0.000 0.911 232 T CB 0.433 69.319 68.868 0.031 0.000 1.127 232 T HN 0.517 nan 8.240 nan 0.000 0.514 233 E N -0.461 119.847 120.200 0.180 0.000 2.388 233 E HA 0.486 4.838 4.350 0.003 0.000 0.282 233 E C -2.285 174.501 176.600 0.309 0.000 1.026 233 E CA -0.983 55.569 56.400 0.253 0.000 0.820 233 E CB 1.902 31.686 29.700 0.140 0.000 1.226 233 E HN 0.286 nan 8.360 nan 0.000 0.432 234 Y N 2.585 123.017 120.300 0.219 0.000 2.536 234 Y HA 0.560 5.111 4.550 0.003 0.000 0.347 234 Y C -1.575 174.388 175.900 0.105 0.000 1.000 234 Y CA -0.400 57.818 58.100 0.197 0.000 1.051 234 Y CB 1.652 40.280 38.460 0.280 0.000 1.259 234 Y HN 0.590 nan 8.280 nan 0.000 0.468 235 E N 5.404 125.206 120.200 -0.664 0.000 2.354 235 E HA 0.384 4.736 4.350 0.003 0.000 0.283 235 E C -2.536 173.719 176.600 -0.575 0.000 0.938 235 E CA -1.023 55.118 56.400 -0.432 0.000 0.777 235 E CB 2.121 31.727 29.700 -0.157 0.000 1.222 235 E HN 0.619 nan 8.360 nan 0.000 0.423 236 L N 2.635 123.709 121.223 -0.249 0.000 2.282 236 L HA 0.535 4.876 4.340 0.003 0.000 0.288 236 L C -0.878 175.998 176.870 0.010 0.000 1.033 236 L CA -0.063 54.752 54.840 -0.042 0.000 0.807 236 L CB 1.091 43.283 42.059 0.222 0.000 1.209 236 L HN 0.659 nan 8.230 nan 0.000 0.423 237 K N 5.384 125.793 120.400 0.015 0.000 2.427 237 K HA 0.521 4.843 4.320 0.003 0.000 0.252 237 K C -1.277 175.365 176.600 0.070 0.000 0.931 237 K CA -0.662 55.646 56.287 0.036 0.000 0.793 237 K CB 1.482 33.986 32.500 0.005 0.000 1.211 237 K HN 0.612 nan 8.250 nan 0.000 0.426 238 I N 4.729 125.343 120.570 0.074 0.000 2.371 238 I HA 0.071 4.242 4.170 0.003 0.000 0.290 238 I C 0.972 177.130 176.117 0.068 0.000 1.028 238 I CA -0.457 60.888 61.300 0.075 0.000 1.345 238 I CB 1.386 39.428 38.000 0.070 0.000 1.407 238 I HN 0.455 nan 8.210 nan 0.000 0.501 239 V N 2.508 122.472 119.914 0.083 0.000 3.085 239 V HA 0.347 4.469 4.120 0.003 0.000 0.345 239 V C 0.464 176.583 176.094 0.041 0.000 1.397 239 V CA -0.516 61.830 62.300 0.077 0.000 1.165 239 V CB -0.148 31.758 31.823 0.140 0.000 1.153 239 V HN 0.686 nan 8.190 nan 0.000 0.495 240 R N 2.436 122.952 120.500 0.026 0.000 2.308 240 R HA 0.630 4.972 4.340 0.003 0.000 0.325 240 R C 0.656 176.961 176.300 0.009 0.000 1.161 240 R CA 1.001 57.103 56.100 0.003 0.000 1.022 240 R CB -0.269 30.029 30.300 -0.002 0.000 1.091 240 R HN 1.039 nan 8.270 nan 0.000 0.497 241 G N 1.227 110.030 108.800 0.005 0.000 2.587 241 G HA2 -0.242 3.720 3.960 0.003 0.000 0.212 241 G HA3 -0.242 3.720 3.960 0.003 0.000 0.212 241 G C -1.052 173.855 174.900 0.012 0.000 1.327 241 G CA -0.604 44.499 45.100 0.006 0.000 0.898 241 G HN 0.471 nan 8.290 nan 0.000 0.551 242 V N 2.734 122.654 119.914 0.011 0.000 2.506 242 V HA 0.227 4.349 4.120 0.003 0.000 0.296 242 V C -1.223 174.882 176.094 0.018 0.000 1.004 242 V CA 0.389 62.697 62.300 0.012 0.000 1.150 242 V CB 0.515 32.344 31.823 0.011 0.000 0.911 242 V HN 0.607 nan 8.190 nan 0.000 0.476 243 P HA 0.050 nan 4.420 nan 0.000 0.256 243 P C 0.466 177.780 177.300 0.024 0.000 1.173 243 P CA 0.580 63.695 63.100 0.025 0.000 0.768 243 P CB 0.355 32.068 31.700 0.022 0.000 0.758 244 T N 1.137 115.709 114.554 0.031 0.000 4.030 244 T HA 0.324 4.676 4.350 0.003 0.000 0.282 244 T C -0.293 174.424 174.700 0.028 0.000 1.102 244 T CA -0.054 62.064 62.100 0.030 0.000 1.138 244 T CB 0.046 68.938 68.868 0.039 0.000 2.308 244 T HN 0.307 nan 8.240 nan 0.000 0.456 245 D N -0.806 119.614 120.400 0.033 0.000 2.085 245 D HA 0.243 4.885 4.640 0.003 0.000 0.147 245 D C -0.044 176.273 176.300 0.029 0.000 1.121 245 D CA -0.353 53.663 54.000 0.027 0.000 0.941 245 D CB 0.895 41.706 40.800 0.019 0.000 2.846 245 D HN 0.042 nan 8.370 nan 0.000 0.517 246 K N 1.086 121.512 120.400 0.043 0.000 2.242 246 K HA 0.384 4.706 4.320 0.003 0.000 0.200 246 K C 0.435 177.015 176.600 -0.032 0.000 1.050 246 K CA 0.651 56.943 56.287 0.009 0.000 0.981 246 K CB 0.747 33.331 32.500 0.140 0.000 0.795 246 K HN 0.508 nan 8.250 nan 0.000 0.477 247 I N 0.709 121.279 120.570 -0.000 0.000 2.692 247 I HA 0.239 4.411 4.170 0.003 0.000 0.293 247 I C -1.093 175.033 176.117 0.015 0.000 1.200 247 I CA -1.047 60.233 61.300 -0.033 0.000 1.036 247 I CB 2.439 40.329 38.000 -0.183 0.000 1.258 247 I HN -0.298 nan 8.210 nan 0.000 0.421 248 K N 5.303 125.742 120.400 0.065 0.000 2.695 248 K HA 0.732 5.054 4.320 0.003 0.000 0.255 248 K C -2.280 174.393 176.600 0.120 0.000 1.016 248 K CA -0.483 55.848 56.287 0.074 0.000 0.928 248 K CB 1.886 34.416 32.500 0.050 0.000 1.235 248 K HN 0.436 nan 8.250 nan 0.000 0.467 249 V N 2.975 122.986 119.914 0.162 0.000 3.120 249 V HA 0.694 4.815 4.120 0.003 0.000 0.303 249 V C -1.183 175.028 176.094 0.195 0.000 1.238 249 V CA -0.217 62.184 62.300 0.167 0.000 1.008 249 V CB 2.353 34.282 31.823 0.176 0.000 1.064 249 V HN 0.928 nan 8.190 nan 0.000 0.434 250 S N 5.001 120.800 115.700 0.164 0.000 2.601 250 S HA 0.197 4.669 4.470 0.003 0.000 0.271 250 S C 0.849 175.600 174.600 0.251 0.000 1.305 250 S CA -0.072 58.246 58.200 0.198 0.000 1.022 250 S CB 0.932 64.220 63.200 0.146 0.000 0.940 250 S HN 1.037 nan 8.310 nan 0.000 0.525 251 W N 1.798 123.143 121.300 0.075 0.000 2.358 251 W HA -0.194 4.467 4.660 0.003 0.000 0.303 251 W C 2.252 178.806 176.519 0.058 0.000 1.208 251 W CA 1.487 58.872 57.345 0.067 0.000 1.274 251 W CB -0.665 28.838 29.460 0.072 0.000 1.138 251 W HN 0.947 nan 8.180 nan 0.000 0.515 252 A N 0.856 123.812 122.820 0.228 0.000 1.865 252 A HA -0.185 4.137 4.320 0.003 0.000 0.217 252 A C 2.078 179.683 177.584 0.036 0.000 1.191 252 A CA 2.876 54.982 52.037 0.115 0.000 0.623 252 A CB -1.429 17.644 19.000 0.121 0.000 0.826 252 A HN 0.300 nan 8.150 nan 0.000 0.444 253 A N -1.192 121.658 122.820 0.051 0.000 2.019 253 A HA 0.028 4.349 4.320 0.003 0.000 0.219 253 A C 2.105 179.677 177.584 -0.020 0.000 1.164 253 A CA 1.702 53.755 52.037 0.026 0.000 0.644 253 A CB -0.464 18.568 19.000 0.054 0.000 0.805 253 A HN 0.590 nan 8.150 nan 0.000 0.449 254 L N -0.344 120.833 121.223 -0.076 0.000 2.068 254 L HA -0.088 4.254 4.340 0.003 0.000 0.204 254 L C 2.381 179.102 176.870 -0.248 0.000 1.076 254 L CA 1.991 56.720 54.840 -0.185 0.000 0.753 254 L CB -0.686 41.170 42.059 -0.338 0.000 0.910 254 L HN 0.467 nan 8.230 nan 0.000 0.439 255 Q N -0.764 118.855 119.800 -0.303 0.000 2.364 255 Q HA -0.130 4.212 4.340 0.003 0.000 0.209 255 Q C 2.091 178.052 176.000 -0.065 0.000 0.977 255 Q CA 1.110 56.786 55.803 -0.213 0.000 0.885 255 Q CB -0.219 28.414 28.738 -0.175 0.000 0.941 255 Q HN 0.671 nan 8.270 nan 0.000 0.464 256 A N 1.306 124.095 122.820 -0.051 0.000 1.872 256 A HA -0.207 4.115 4.320 0.003 0.000 0.214 256 A C 1.908 179.480 177.584 -0.020 0.000 1.187 256 A CA 1.290 53.318 52.037 -0.014 0.000 0.614 256 A CB -0.412 18.583 19.000 -0.008 0.000 0.826 256 A HN 0.386 nan 8.150 nan 0.000 0.442 257 E N 0.220 120.394 120.200 -0.043 0.000 2.209 257 E HA -0.218 4.134 4.350 0.003 0.000 0.196 257 E C 1.687 178.261 176.600 -0.043 0.000 0.993 257 E CA 1.433 57.801 56.400 -0.054 0.000 0.819 257 E CB -0.255 29.410 29.700 -0.059 0.000 0.745 257 E HN 0.793 nan 8.360 nan 0.000 0.477 258 N N -0.098 118.593 118.700 -0.014 0.000 2.171 258 N HA -0.178 4.564 4.740 0.003 0.000 0.184 258 N C 1.992 177.618 175.510 0.193 0.000 1.021 258 N CA 0.873 53.989 53.050 0.111 0.000 0.854 258 N CB -0.077 38.408 38.487 -0.004 0.000 0.994 258 N HN 0.169 nan 8.380 nan 0.000 0.426 259 Q N 1.039 120.912 119.800 0.122 0.000 2.084 259 Q HA -0.085 4.257 4.340 0.003 0.000 0.202 259 Q C 1.979 178.009 176.000 0.050 0.000 0.978 259 Q CA 1.493 57.363 55.803 0.112 0.000 0.844 259 Q CB -0.035 28.749 28.738 0.077 0.000 0.898 259 Q HN 0.355 nan 8.270 nan 0.000 0.426 260 A N 0.384 123.207 122.820 0.004 0.000 1.969 260 A HA -0.152 4.170 4.320 0.003 0.000 0.218 260 A C 1.970 179.501 177.584 -0.088 0.000 1.169 260 A CA 1.448 53.463 52.037 -0.037 0.000 0.635 260 A CB -0.360 18.612 19.000 -0.048 0.000 0.810 260 A HN 0.412 nan 8.150 nan 0.000 0.445 261 E N -1.744 118.365 120.200 -0.151 0.000 2.276 261 E HA -0.002 4.350 4.350 0.003 0.000 0.193 261 E C 0.593 176.909 176.600 -0.474 0.000 0.983 261 E CA 0.605 56.799 56.400 -0.344 0.000 0.861 261 E CB 0.119 29.520 29.700 -0.499 0.000 0.817 261 E HN 0.721 nan 8.360 nan 0.000 0.485 262 Y N 0.507 120.804 120.300 -0.006 0.000 2.467 262 Y HA 0.216 4.768 4.550 0.003 0.000 0.250 262 Y C 0.289 176.179 175.900 -0.017 0.000 1.155 262 Y CA -0.002 58.103 58.100 0.008 0.000 1.249 262 Y CB 0.513 39.025 38.460 0.086 0.000 1.146 262 Y HN -0.058 nan 8.280 nan 0.000 0.524 263 Q N 0.012 119.859 119.800 0.078 0.000 2.468 263 Q HA -0.159 4.183 4.340 0.003 0.000 0.289 263 Q C -0.769 175.244 176.000 0.022 0.000 1.299 263 Q CA 0.684 56.506 55.803 0.032 0.000 0.838 263 Q CB -1.824 26.916 28.738 0.003 0.000 1.195 263 Q HN 0.229 nan 8.270 nan 0.000 0.456 264 V N -1.614 118.334 119.914 0.056 0.000 3.167 264 V HA 0.780 4.902 4.120 0.003 0.000 0.293 264 V C -1.180 174.973 176.094 0.098 0.000 1.379 264 V CA -0.129 62.172 62.300 0.001 0.000 1.019 264 V CB 2.197 33.890 31.823 -0.217 0.000 1.115 264 V HN 0.382 nan 8.190 nan 0.000 0.442 265 A N 5.985 128.870 122.820 0.108 0.000 2.386 265 A HA 0.762 5.084 4.320 0.003 0.000 0.248 265 A C -2.532 175.193 177.584 0.236 0.000 1.082 265 A CA -1.169 50.956 52.037 0.147 0.000 0.789 265 A CB -0.111 18.948 19.000 0.099 0.000 1.025 265 A HN 0.725 nan 8.150 nan 0.000 0.490 266 P HA -0.099 nan 4.420 nan 0.000 0.264 266 P C 0.280 177.650 177.300 0.116 0.000 1.179 266 P CA 0.503 63.778 63.100 0.292 0.000 0.763 266 P CB 0.153 31.984 31.700 0.218 0.000 0.806 267 Y N 3.256 123.466 120.300 -0.150 0.000 2.207 267 Y HA -0.180 4.372 4.550 0.003 0.000 0.287 267 Y C 0.979 176.735 175.900 -0.240 0.000 1.156 267 Y CA 2.084 59.843 58.100 -0.568 0.000 1.182 267 Y CB 0.210 38.314 38.460 -0.593 0.000 0.979 267 Y HN 0.503 nan 8.280 nan 0.000 0.521 268 S N -3.126 112.584 115.700 0.016 0.000 2.661 268 S HA 0.425 4.897 4.470 0.003 0.000 0.268 268 S C 0.718 175.431 174.600 0.188 0.000 1.162 268 S CA -0.519 57.694 58.200 0.021 0.000 0.817 268 S CB 0.640 63.871 63.200 0.051 0.000 1.141 268 S HN 0.247 nan 8.310 nan 0.000 0.477 269 G N -0.118 108.791 108.800 0.181 0.000 2.598 269 G HA2 0.355 4.317 3.960 0.003 0.000 0.215 269 G HA3 0.355 4.317 3.960 0.003 0.000 0.215 269 G C 0.902 176.068 174.900 0.444 0.000 1.131 269 G CA 0.568 45.831 45.100 0.272 0.000 0.785 269 G HN 1.396 nan 8.290 nan 0.000 0.539 270 A N 0.219 123.272 122.820 0.390 0.000 2.465 270 A HA 0.581 4.903 4.320 0.003 0.000 0.255 270 A C 1.024 179.011 177.584 0.672 0.000 1.274 270 A CA 0.496 52.767 52.037 0.389 0.000 0.920 270 A CB 0.039 19.161 19.000 0.203 0.000 1.033 270 A HN 0.499 nan 8.150 nan 0.000 0.516 271 S N -0.790 115.338 115.700 0.713 0.000 2.536 271 S HA 0.893 5.365 4.470 0.003 0.000 0.298 271 S C -0.486 174.287 174.600 0.288 0.000 1.083 271 S CA -0.004 58.554 58.200 0.598 0.000 0.995 271 S CB 1.903 65.387 63.200 0.472 0.000 1.058 271 S HN 1.517 nan 8.310 nan 0.000 0.488 272 A N 2.063 124.870 122.820 -0.021 0.000 2.605 272 A HA 0.719 5.041 4.320 0.003 0.000 0.294 272 A C -1.465 175.811 177.584 -0.514 0.000 1.062 272 A CA -0.811 50.897 52.037 -0.549 0.000 0.682 272 A CB 0.900 19.090 19.000 -1.351 0.000 1.278 272 A HN 0.871 nan 8.150 nan 0.000 0.410 273 I N 1.296 121.489 120.570 -0.629 0.000 2.433 273 I HA 0.400 4.572 4.170 0.003 0.000 0.292 273 I C -1.219 174.635 176.117 -0.438 0.000 1.001 273 I CA -0.700 60.292 61.300 -0.513 0.000 1.119 273 I CB 1.881 39.536 38.000 -0.574 0.000 1.289 273 I HN 0.473 nan 8.210 nan 0.000 0.438 274 I N 5.173 125.449 120.570 -0.489 0.000 2.330 274 I HA 0.182 4.354 4.170 0.003 0.000 0.286 274 I C -0.184 175.612 176.117 -0.534 0.000 1.025 274 I CA -0.177 60.782 61.300 -0.567 0.000 1.197 274 I CB 0.566 38.039 38.000 -0.879 0.000 1.358 274 I HN 0.351 nan 8.210 nan 0.000 0.467 275 D N 6.546 126.823 120.400 -0.204 0.000 2.365 275 D HA 0.109 4.751 4.640 0.003 0.000 0.237 275 D C 0.951 177.302 176.300 0.086 0.000 1.190 275 D CA -0.043 53.920 54.000 -0.063 0.000 0.867 275 D CB 0.803 41.625 40.800 0.037 0.000 1.050 275 D HN 0.315 nan 8.370 nan 0.000 0.491 276 F N 1.458 121.594 119.950 0.310 0.000 2.202 276 F HA -0.145 4.383 4.527 0.003 0.000 0.301 276 F C 2.469 178.564 175.800 0.492 0.000 1.082 276 F CA 0.727 59.004 58.000 0.463 0.000 1.313 276 F CB -0.299 38.845 39.000 0.240 0.000 1.024 276 F HN 0.223 nan 8.300 nan 0.000 0.495 277 R N 0.567 121.326 120.500 0.432 0.000 2.117 277 R HA -0.173 4.168 4.340 0.003 0.000 0.243 277 R C 1.797 178.221 176.300 0.206 0.000 1.143 277 R CA 1.358 57.634 56.100 0.293 0.000 0.968 277 R CB -0.453 29.955 30.300 0.179 0.000 0.863 277 R HN 0.318 nan 8.270 nan 0.000 0.444 278 K N -0.584 119.896 120.400 0.132 0.000 2.555 278 K HA -0.091 4.231 4.320 0.003 0.000 0.193 278 K C 0.466 176.825 176.600 -0.403 0.000 1.032 278 K CA 0.870 57.064 56.287 -0.155 0.000 1.004 278 K CB 0.294 32.616 32.500 -0.297 0.000 0.804 278 K HN 0.314 nan 8.250 nan 0.000 0.496 279 Y N -1.836 118.528 120.300 0.106 0.000 2.476 279 Y HA 0.240 4.791 4.550 0.003 0.000 0.261 279 Y C 0.228 175.906 175.900 -0.370 0.000 1.077 279 Y CA -0.629 57.395 58.100 -0.128 0.000 1.240 279 Y CB 0.760 39.115 38.460 -0.175 0.000 1.317 279 Y HN -0.168 nan 8.280 nan 0.000 0.540 280 F N -0.632 119.465 119.950 0.245 0.000 2.691 280 F HA 0.387 4.916 4.527 0.003 0.000 0.334 280 F C -0.121 175.754 175.800 0.125 0.000 1.107 280 F CA -1.673 56.432 58.000 0.176 0.000 0.991 280 F CB 0.528 39.640 39.000 0.187 0.000 1.400 280 F HN -0.328 nan 8.300 nan 0.000 0.503 281 N N 1.587 120.476 118.700 0.315 0.000 2.739 281 N HA 0.385 5.127 4.740 0.003 0.000 0.266 281 N C 0.354 175.983 175.510 0.198 0.000 1.168 281 N CA 0.595 53.761 53.050 0.194 0.000 1.055 281 N CB 0.063 38.638 38.487 0.147 0.000 1.393 281 N HN 0.923 nan 8.380 nan 0.000 0.514 282 G N 1.823 110.747 108.800 0.207 0.000 2.681 282 G HA2 -0.245 3.717 3.960 0.003 0.000 0.220 282 G HA3 -0.245 3.717 3.960 0.003 0.000 0.220 282 G C -0.854 174.181 174.900 0.225 0.000 1.353 282 G CA -0.825 44.391 45.100 0.193 0.000 0.872 282 G HN 0.448 nan 8.290 nan 0.000 0.557 283 D N -0.524 119.996 120.400 0.200 0.000 2.443 283 D HA 0.265 4.906 4.640 0.003 0.000 0.234 283 D C 0.821 177.116 176.300 -0.009 0.000 1.172 283 D CA 0.091 54.187 54.000 0.160 0.000 0.878 283 D CB 0.678 41.595 40.800 0.195 0.000 1.204 283 D HN 0.650 nan 8.370 nan 0.000 0.453 284 L N 2.545 123.651 121.223 -0.193 0.000 2.312 284 L HA 0.126 4.468 4.340 0.003 0.000 0.287 284 L C -0.281 176.419 176.870 -0.283 0.000 1.091 284 L CA -0.221 54.333 54.840 -0.477 0.000 0.846 284 L CB 0.124 41.595 42.059 -0.979 0.000 1.219 284 L HN 0.134 nan 8.230 nan 0.000 0.439 285 D N 5.125 125.409 120.400 -0.193 0.000 2.336 285 D HA 0.135 4.777 4.640 0.003 0.000 0.249 285 D C 0.268 176.473 176.300 -0.159 0.000 1.213 285 D CA 0.117 54.028 54.000 -0.149 0.000 0.870 285 D CB 0.711 41.501 40.800 -0.017 0.000 1.076 285 D HN 0.640 nan 8.370 nan 0.000 0.483 286 L N 3.305 124.413 121.223 -0.192 0.000 3.066 286 L HA 0.073 4.415 4.340 0.003 0.000 0.265 286 L C 1.907 178.626 176.870 -0.252 0.000 1.232 286 L CA -0.191 54.552 54.840 -0.162 0.000 1.031 286 L CB 0.305 42.324 42.059 -0.066 0.000 1.379 286 L HN 0.284 nan 8.230 nan 0.000 0.563 287 T N -1.017 113.286 114.554 -0.418 0.000 2.653 287 T HA -0.211 4.140 4.350 0.003 0.000 0.268 287 T C 1.197 175.508 174.700 -0.647 0.000 1.035 287 T CA 1.561 63.247 62.100 -0.690 0.000 1.154 287 T CB -0.181 67.897 68.868 -1.316 0.000 0.862 287 T HN 0.357 nan 8.240 nan 0.000 0.441 288 H N -0.046 118.875 119.070 -0.247 0.000 2.475 288 H HA 0.664 5.222 4.556 0.003 0.000 0.276 288 H C 0.418 175.690 175.328 -0.093 0.000 1.126 288 H CA -0.584 55.379 56.048 -0.141 0.000 1.023 288 H CB -0.297 29.416 29.762 -0.082 0.000 1.669 288 H HN 0.323 nan 8.280 nan 0.000 0.573 289 A N 1.863 124.668 122.820 -0.025 0.000 2.304 289 A HA 0.472 4.793 4.320 0.003 0.000 0.271 289 A C -2.098 175.466 177.584 -0.034 0.000 1.091 289 A CA -1.244 50.777 52.037 -0.027 0.000 0.812 289 A CB 0.265 19.231 19.000 -0.056 0.000 1.056 289 A HN 0.022 nan 8.150 nan 0.000 0.489 290 P HA 0.201 nan 4.420 nan 0.000 0.275 290 P C 0.047 177.300 177.300 -0.078 0.000 1.227 290 P CA -0.146 62.923 63.100 -0.051 0.000 0.781 290 P CB 0.863 32.535 31.700 -0.048 0.000 0.906 291 S N 1.501 117.145 115.700 -0.093 0.000 2.576 291 S HA 0.073 4.545 4.470 0.003 0.000 0.272 291 S C 0.156 174.629 174.600 -0.212 0.000 1.352 291 S CA -0.192 57.933 58.200 -0.125 0.000 1.021 291 S CB -0.243 62.888 63.200 -0.115 0.000 0.887 291 S HN 0.532 nan 8.310 nan 0.000 0.542 292 D N 0.148 120.361 120.400 -0.312 0.000 2.811 292 D HA -0.165 4.477 4.640 0.003 0.000 0.231 292 D C 1.059 177.105 176.300 -0.423 0.000 1.157 292 D CA 1.372 54.930 54.000 -0.736 0.000 0.716 292 D CB -1.939 38.300 40.800 -0.935 0.000 1.077 292 D HN 0.683 nan 8.370 nan 0.000 0.428 293 S N -0.949 114.660 115.700 -0.151 0.000 2.421 293 S HA 0.099 4.571 4.470 0.003 0.000 0.224 293 S C 1.109 175.740 174.600 0.053 0.000 1.035 293 S CA 0.237 58.408 58.200 -0.048 0.000 0.953 293 S CB 0.245 63.419 63.200 -0.044 0.000 0.810 293 S HN 0.598 nan 8.310 nan 0.000 0.497 294 I N 0.206 120.830 120.570 0.090 0.000 2.569 294 I HA 0.765 4.937 4.170 0.003 0.000 0.296 294 I C -1.089 175.157 176.117 0.216 0.000 1.028 294 I CA -1.060 60.310 61.300 0.117 0.000 1.082 294 I CB 2.279 40.283 38.000 0.006 0.000 1.264 294 I HN 0.301 nan 8.210 nan 0.000 0.429 295 E N 4.816 125.111 120.200 0.158 0.000 2.359 295 E HA 0.495 4.847 4.350 0.003 0.000 0.266 295 E C -1.779 174.812 176.600 -0.014 0.000 0.920 295 E CA -0.903 55.513 56.400 0.026 0.000 0.788 295 E CB 2.107 31.753 29.700 -0.090 0.000 1.279 295 E HN 0.720 nan 8.360 nan 0.000 0.438 296 Y N -0.010 120.149 120.300 -0.235 0.000 2.364 296 Y HA 0.611 5.162 4.550 0.003 0.000 0.340 296 Y C -1.399 174.276 175.900 -0.375 0.000 0.975 296 Y CA -1.004 56.923 58.100 -0.289 0.000 1.089 296 Y CB 1.607 40.033 38.460 -0.058 0.000 1.192 296 Y HN 0.341 nan 8.280 nan 0.000 0.454 297 D N 5.072 125.245 120.400 -0.377 0.000 2.340 297 D HA 0.611 5.253 4.640 0.003 0.000 0.240 297 D C -0.925 175.252 176.300 -0.205 0.000 1.001 297 D CA -0.391 53.399 54.000 -0.349 0.000 0.888 297 D CB 2.829 43.484 40.800 -0.241 0.000 1.310 297 D HN 0.675 nan 8.370 nan 0.000 0.474 298 L N 0.472 121.603 121.223 -0.152 0.000 2.422 298 L HA 0.640 4.982 4.340 0.003 0.000 0.264 298 L C -0.660 176.165 176.870 -0.075 0.000 0.984 298 L CA -1.068 53.742 54.840 -0.049 0.000 0.819 298 L CB 2.180 44.222 42.059 -0.029 0.000 1.330 298 L HN 0.410 nan 8.230 nan 0.000 0.410 299 A N 4.643 127.434 122.820 -0.049 0.000 2.258 299 A HA 0.802 5.124 4.320 0.003 0.000 0.316 299 A C -0.853 176.676 177.584 -0.091 0.000 1.279 299 A CA -0.323 51.683 52.037 -0.052 0.000 0.876 299 A CB 0.366 19.357 19.000 -0.014 0.000 1.170 299 A HN 0.607 nan 8.150 nan 0.000 0.520 300 L N 2.064 123.231 121.223 -0.093 0.000 2.362 300 L HA 0.382 4.724 4.340 0.003 0.000 0.271 300 L C 1.031 177.857 176.870 -0.073 0.000 1.002 300 L CA -0.542 54.231 54.840 -0.111 0.000 0.818 300 L CB 2.063 44.054 42.059 -0.113 0.000 1.298 300 L HN 0.851 nan 8.230 nan 0.000 0.420 301 Q N 0.624 120.382 119.800 -0.070 0.000 2.378 301 Q HA 0.115 4.457 4.340 0.003 0.000 0.205 301 Q C -0.249 175.732 176.000 -0.032 0.000 0.954 301 Q CA 0.708 56.486 55.803 -0.041 0.000 0.901 301 Q CB 0.362 29.080 28.738 -0.033 0.000 0.981 301 Q HN 0.512 nan 8.270 nan 0.000 0.483 302 N N 0.157 118.835 118.700 -0.037 0.000 2.329 302 N HA 0.081 4.822 4.740 0.003 0.000 0.282 302 N C -1.457 174.038 175.510 -0.025 0.000 1.198 302 N CA -0.424 52.613 53.050 -0.023 0.000 0.790 302 N CB 1.631 40.111 38.487 -0.011 0.000 1.579 302 N HN 0.005 nan 8.380 nan 0.000 0.475 303 Q N 1.440 121.232 119.800 -0.015 0.000 2.263 303 Q HA 0.077 4.419 4.340 0.003 0.000 0.270 303 Q C -1.180 174.821 176.000 0.001 0.000 1.104 303 Q CA 0.433 56.229 55.803 -0.013 0.000 0.909 303 Q CB 0.241 28.976 28.738 -0.006 0.000 1.214 303 Q HN 0.365 nan 8.270 nan 0.000 0.400 304 D N 2.605 123.001 120.400 -0.006 0.000 2.533 304 D HA 0.390 5.032 4.640 0.003 0.000 0.247 304 D C -0.898 175.411 176.300 0.015 0.000 1.056 304 D CA -0.623 53.389 54.000 0.019 0.000 1.054 304 D CB 1.128 41.935 40.800 0.012 0.000 1.400 304 D HN 0.445 nan 8.370 nan 0.000 0.533 305 N N -0.276 118.460 118.700 0.060 0.000 2.456 305 N HA 0.415 5.157 4.740 0.003 0.000 0.288 305 N C -0.801 174.608 175.510 -0.169 0.000 1.059 305 N CA -0.316 52.734 53.050 0.000 0.000 0.946 305 N CB 1.777 40.399 38.487 0.224 0.000 1.150 305 N HN 0.056 nan 8.380 nan 0.000 0.479 306 V N 2.748 122.408 119.914 -0.422 0.000 2.513 306 V HA 0.436 4.558 4.120 0.003 0.000 0.299 306 V C -0.948 174.677 176.094 -0.782 0.000 1.035 306 V CA -0.645 61.414 62.300 -0.401 0.000 0.889 306 V CB 0.796 32.495 31.823 -0.207 0.000 0.988 306 V HN 0.485 nan 8.190 nan 0.000 0.440 307 Y N 1.709 121.742 120.300 -0.445 0.000 2.350 307 Y HA 0.602 5.154 4.550 0.003 0.000 0.338 307 Y C 0.313 175.928 175.900 -0.474 0.000 0.961 307 Y CA -0.426 57.325 58.100 -0.582 0.000 1.100 307 Y CB 2.266 40.068 38.460 -1.097 0.000 1.179 307 Y HN 0.545 nan 8.280 nan 0.000 0.454 308 S N 4.690 120.265 115.700 -0.208 0.000 2.596 308 S HA 0.527 4.999 4.470 0.003 0.000 0.318 308 S C -1.438 172.957 174.600 -0.342 0.000 1.097 308 S CA -0.629 57.354 58.200 -0.362 0.000 1.080 308 S CB 0.405 63.259 63.200 -0.577 0.000 0.991 308 S HN 0.698 nan 8.310 nan 0.000 0.471 309 L N 6.239 127.316 121.223 -0.243 0.000 2.262 309 L HA 0.573 4.915 4.340 0.003 0.000 0.288 309 L C -1.636 175.141 176.870 -0.156 0.000 1.035 309 L CA -0.709 54.078 54.840 -0.088 0.000 0.820 309 L CB 0.326 42.422 42.059 0.061 0.000 1.204 309 L HN 0.684 nan 8.230 nan 0.000 0.424 310 Y N 4.136 124.490 120.300 0.090 0.000 2.350 310 Y HA 0.300 4.852 4.550 0.003 0.000 0.340 310 Y C 0.172 176.110 175.900 0.064 0.000 1.006 310 Y CA -0.502 57.676 58.100 0.130 0.000 1.166 310 Y CB 1.479 40.053 38.460 0.189 0.000 1.168 310 Y HN 0.208 nan 8.280 nan 0.000 0.502 311 V N 4.674 124.737 119.914 0.249 0.000 2.304 311 V HA 0.336 4.458 4.120 0.003 0.000 0.262 311 V C -0.088 176.089 176.094 0.138 0.000 1.061 311 V CA -0.086 62.300 62.300 0.144 0.000 0.872 311 V CB -0.198 31.715 31.823 0.149 0.000 1.077 311 V HN 0.823 nan 8.190 nan 0.000 0.480 312 S N 3.484 119.184 115.700 -0.000 0.000 2.745 312 S HA 0.942 5.414 4.470 0.003 0.000 0.306 312 S C -1.102 173.477 174.600 -0.035 0.000 1.137 312 S CA -0.632 57.473 58.200 -0.159 0.000 0.900 312 S CB 2.221 65.102 63.200 -0.531 0.000 1.176 312 S HN 0.721 nan 8.310 nan 0.000 0.520 313 Y N -1.634 118.548 120.300 -0.196 0.000 2.624 313 Y HA 0.760 5.312 4.550 0.003 0.000 0.334 313 Y C -1.234 174.576 175.900 -0.150 0.000 1.155 313 Y CA -1.527 56.490 58.100 -0.138 0.000 1.046 313 Y CB 0.616 39.038 38.460 -0.064 0.000 1.316 313 Y HN 0.534 nan 8.280 nan 0.000 0.457 314 V N 0.508 120.465 119.914 0.072 0.000 2.709 314 V HA 0.712 4.833 4.120 0.003 0.000 0.308 314 V C -1.525 174.622 176.094 0.089 0.000 1.062 314 V CA -1.030 61.256 62.300 -0.023 0.000 0.901 314 V CB 1.720 33.480 31.823 -0.105 0.000 1.003 314 V HN 0.712 nan 8.190 nan 0.000 0.425 315 L N 7.621 128.904 121.223 0.100 0.000 2.270 315 L HA 0.531 4.873 4.340 0.003 0.000 0.286 315 L C -1.006 175.877 176.870 0.022 0.000 1.059 315 L CA -1.798 53.126 54.840 0.141 0.000 0.839 315 L CB 1.051 43.278 42.059 0.279 0.000 1.221 315 L HN 0.542 nan 8.230 nan 0.000 0.431 316 P HA -0.201 nan 4.420 nan 0.000 0.218 316 P C 0.194 177.184 177.300 -0.516 0.000 1.146 316 P CA 1.515 64.371 63.100 -0.406 0.000 0.813 316 P CB 0.037 31.357 31.700 -0.634 0.000 0.778 317 Y N -2.645 117.719 120.300 0.107 0.000 2.722 317 Y HA 0.230 4.781 4.550 0.003 0.000 0.314 317 Y C 1.900 177.881 175.900 0.134 0.000 1.008 317 Y CA -1.005 57.157 58.100 0.103 0.000 1.294 317 Y CB -0.579 37.920 38.460 0.066 0.000 1.231 317 Y HN -0.185 nan 8.280 nan 0.000 0.558 318 Y N 1.391 121.746 120.300 0.091 0.000 2.053 318 Y HA -0.353 4.199 4.550 0.003 0.000 0.277 318 Y C 1.833 177.802 175.900 0.115 0.000 1.159 318 Y CA 2.197 60.343 58.100 0.077 0.000 1.125 318 Y CB 0.033 38.492 38.460 -0.002 0.000 0.969 318 Y HN 0.228 nan 8.280 nan 0.000 0.492 319 D N -0.104 120.519 120.400 0.371 0.000 2.133 319 D HA -0.266 4.376 4.640 0.003 0.000 0.195 319 D C 2.087 178.448 176.300 0.102 0.000 0.997 319 D CA 1.761 55.911 54.000 0.250 0.000 0.840 319 D CB -0.547 40.407 40.800 0.255 0.000 0.947 319 D HN 0.553 nan 8.370 nan 0.000 0.452 320 Q N -0.181 119.694 119.800 0.125 0.000 1.975 320 Q HA -0.169 4.173 4.340 0.003 0.000 0.205 320 Q C 2.158 178.174 176.000 0.027 0.000 0.990 320 Q CA 1.087 56.938 55.803 0.079 0.000 0.845 320 Q CB -0.119 28.686 28.738 0.111 0.000 0.913 320 Q HN 0.076 nan 8.270 nan 0.000 0.420 321 L N 0.507 121.742 121.223 0.020 0.000 2.013 321 L HA -0.201 4.141 4.340 0.003 0.000 0.212 321 L C 2.440 179.259 176.870 -0.084 0.000 1.073 321 L CA 2.235 57.057 54.840 -0.029 0.000 0.753 321 L CB -1.646 40.394 42.059 -0.032 0.000 0.890 321 L HN 0.398 nan 8.230 nan 0.000 0.432 322 A N -0.687 122.032 122.820 -0.167 0.000 2.024 322 A HA -0.059 4.263 4.320 0.003 0.000 0.220 322 A C 1.756 179.299 177.584 -0.067 0.000 1.164 322 A CA 1.210 53.140 52.037 -0.178 0.000 0.643 322 A CB -0.826 18.010 19.000 -0.272 0.000 0.806 322 A HN 0.355 nan 8.150 nan 0.000 0.451 323 A N 0.156 122.957 122.820 -0.032 0.000 3.051 323 A HA 0.516 4.838 4.320 0.003 0.000 0.257 323 A C 0.520 178.097 177.584 -0.011 0.000 1.785 323 A CA -0.125 51.907 52.037 -0.009 0.000 1.420 323 A CB -1.374 17.631 19.000 0.009 0.000 1.063 323 A HN 0.736 nan 8.150 nan 0.000 0.630 324 L N 0.000 121.213 121.223 -0.017 0.000 2.949 324 L HA 0.000 4.342 4.340 0.003 0.000 0.249 324 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 324 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502