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 2zjh_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVXX XXXXXXXXXF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXXXXXXY KFAISQSSTG TCMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXGSFV 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.695 176.600 0.158 0.000 1.382 1 E CA 0.000 56.477 56.400 0.129 0.000 0.976 1 E CB 0.000 29.776 29.700 0.128 0.000 0.812 2 M N 0.955 120.652 119.600 0.161 0.000 2.465 2 M HA 0.252 4.732 4.480 -0.001 0.000 0.249 2 M C 0.045 176.401 176.300 0.093 0.000 1.130 2 M CA 0.103 55.490 55.300 0.145 0.000 1.067 2 M CB 0.844 33.540 32.600 0.159 0.000 1.394 2 M HN -0.113 nan 8.290 nan 0.000 0.483 3 V N 2.068 122.032 119.914 0.083 0.000 2.637 3 V HA -0.038 4.081 4.120 -0.001 0.000 0.296 3 V C 0.429 176.527 176.094 0.007 0.000 1.046 3 V CA 0.503 62.835 62.300 0.053 0.000 1.066 3 V CB 0.607 32.461 31.823 0.051 0.000 0.968 3 V HN 0.551 nan 8.190 nan 0.000 0.483 4 D N 2.837 123.237 120.400 0.000 0.000 2.907 4 D HA -0.176 4.464 4.640 -0.001 0.000 0.226 4 D C 0.881 177.135 176.300 -0.076 0.000 1.141 4 D CA 1.044 55.025 54.000 -0.031 0.000 0.779 4 D CB -0.717 40.060 40.800 -0.038 0.000 1.095 4 D HN 0.885 nan 8.370 nan 0.000 0.430 5 N N 0.203 118.869 118.700 -0.057 0.000 2.314 5 N HA 0.058 4.798 4.740 -0.001 0.000 0.200 5 N C 0.035 175.512 175.510 -0.055 0.000 1.135 5 N CA 0.128 53.133 53.050 -0.076 0.000 0.835 5 N CB 0.042 38.534 38.487 0.008 0.000 0.989 5 N HN 0.391 nan 8.380 nan 0.000 0.478 6 L N 0.005 121.188 121.223 -0.066 0.000 2.346 6 L HA 0.588 4.928 4.340 -0.001 0.000 0.274 6 L C 0.264 177.034 176.870 -0.168 0.000 1.007 6 L CA -0.865 53.919 54.840 -0.093 0.000 0.818 6 L CB 1.894 43.948 42.059 -0.007 0.000 1.284 6 L HN -0.084 nan 8.230 nan 0.000 0.424 7 R N 0.796 121.024 120.500 -0.453 0.000 2.905 7 R HA 0.904 5.244 4.340 -0.001 0.000 0.260 7 R C -0.467 175.354 176.300 -0.798 0.000 1.086 7 R CA -0.739 55.022 56.100 -0.566 0.000 0.978 7 R CB 2.270 32.224 30.300 -0.577 0.000 1.215 7 R HN 0.850 nan 8.270 nan 0.000 0.480 8 G N 0.257 108.774 108.800 -0.472 0.000 2.321 8 G HA2 0.265 4.225 3.960 -0.001 0.000 0.296 8 G HA3 0.265 4.225 3.960 -0.001 0.000 0.296 8 G C -1.690 173.142 174.900 -0.114 0.000 1.287 8 G CA -0.674 44.277 45.100 -0.249 0.000 0.846 8 G HN 0.239 nan 8.290 nan 0.000 0.508 9 K N -0.189 120.163 120.400 -0.081 0.000 2.385 9 K HA 0.648 4.968 4.320 -0.001 0.000 0.248 9 K C -0.185 176.335 176.600 -0.134 0.000 0.955 9 K CA -0.673 55.568 56.287 -0.077 0.000 0.816 9 K CB 2.219 34.717 32.500 -0.004 0.000 1.250 9 K HN 0.529 nan 8.250 nan 0.000 0.434 10 S N 0.305 115.936 115.700 -0.114 0.000 2.575 10 S HA 0.150 4.619 4.470 -0.001 0.000 0.295 10 S C 1.142 175.695 174.600 -0.079 0.000 1.267 10 S CA 1.560 59.694 58.200 -0.110 0.000 1.074 10 S CB -0.468 62.677 63.200 -0.092 0.000 0.829 10 S HN 0.847 nan 8.310 nan 0.000 0.497 11 G N 3.704 112.458 108.800 -0.076 0.000 2.189 11 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.267 11 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.267 11 G C 0.460 175.347 174.900 -0.022 0.000 0.975 11 G CA 0.832 45.908 45.100 -0.040 0.000 0.644 11 G HN 0.736 nan 8.290 nan 0.000 0.537 12 Q N -0.385 119.397 119.800 -0.031 0.000 2.194 12 Q HA 0.483 4.823 4.340 -0.001 0.000 0.214 12 Q C 1.112 177.138 176.000 0.044 0.000 0.838 12 Q CA 0.999 56.837 55.803 0.057 0.000 0.972 12 Q CB 0.405 29.202 28.738 0.097 0.000 1.131 12 Q HN 1.858 nan 8.270 nan 0.000 0.498 13 G N 0.042 108.785 108.800 -0.096 0.000 2.699 13 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.686 13 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.686 13 G C -1.366 173.408 174.900 -0.209 0.000 1.301 13 G CA -0.810 44.206 45.100 -0.140 0.000 0.816 13 G HN 0.163 nan 8.290 nan 0.000 0.595 14 Y N 0.136 120.375 120.300 -0.100 0.000 2.360 14 Y HA 0.670 5.219 4.550 -0.001 0.000 0.337 14 Y C 0.577 176.422 175.900 -0.092 0.000 1.039 14 Y CA -0.285 57.741 58.100 -0.124 0.000 1.109 14 Y CB 1.903 40.289 38.460 -0.122 0.000 1.201 14 Y HN 0.799 nan 8.280 nan 0.000 0.458 15 Y N 0.529 120.850 120.300 0.036 0.000 2.477 15 Y HA 0.778 5.328 4.550 -0.001 0.000 0.347 15 Y C -1.519 174.394 175.900 0.020 0.000 0.981 15 Y CA -1.655 56.437 58.100 -0.013 0.000 1.033 15 Y CB 0.756 39.211 38.460 -0.009 0.000 1.245 15 Y HN 0.431 nan 8.280 nan 0.000 0.455 16 V N 2.744 122.753 119.914 0.158 0.000 2.732 16 V HA 0.371 4.490 4.120 -0.001 0.000 0.310 16 V C -0.388 175.809 176.094 0.171 0.000 1.053 16 V CA -0.785 61.580 62.300 0.107 0.000 0.957 16 V CB 1.697 33.531 31.823 0.018 0.000 1.018 16 V HN 0.989 nan 8.190 nan 0.000 0.452 17 E N 4.807 125.107 120.200 0.167 0.000 2.338 17 E HA 0.452 4.801 4.350 -0.001 0.000 0.272 17 E C -0.842 175.800 176.600 0.070 0.000 1.029 17 E CA -0.203 56.286 56.400 0.149 0.000 0.872 17 E CB 0.820 30.632 29.700 0.187 0.000 1.015 17 E HN 0.663 nan 8.360 nan 0.000 0.417 18 M N 2.090 121.717 119.600 0.045 0.000 2.593 18 M HA 0.308 4.787 4.480 -0.001 0.000 0.290 18 M C -0.658 175.654 176.300 0.019 0.000 1.244 18 M CA -0.911 54.387 55.300 -0.002 0.000 0.857 18 M CB 2.497 35.068 32.600 -0.049 0.000 1.738 18 M HN 0.538 nan 8.290 nan 0.000 0.461 19 T N -0.254 114.306 114.554 0.010 0.000 2.885 19 T HA 0.872 5.222 4.350 -0.001 0.000 0.285 19 T C -0.593 174.129 174.700 0.037 0.000 1.019 19 T CA -0.753 61.361 62.100 0.023 0.000 1.010 19 T CB 1.564 70.443 68.868 0.018 0.000 1.022 19 T HN 0.676 nan 8.240 nan 0.000 0.466 20 V N -1.367 118.568 119.914 0.034 0.000 3.040 20 V HA 0.997 5.117 4.120 -0.001 0.000 0.312 20 V C 0.566 176.727 176.094 0.112 0.000 1.115 20 V CA -0.166 62.150 62.300 0.028 0.000 0.998 20 V CB 0.709 32.417 31.823 -0.192 0.000 1.042 20 V HN 1.971 nan 8.190 nan 0.000 0.433 21 G N 2.085 110.990 108.800 0.174 0.000 2.860 21 G HA2 0.064 4.024 3.960 -0.001 0.000 0.553 21 G HA3 0.064 4.024 3.960 -0.001 0.000 0.553 21 G C -0.333 174.650 174.900 0.138 0.000 1.439 21 G CA -0.188 45.045 45.100 0.223 0.000 0.879 21 G HN 1.845 nan 8.290 nan 0.000 0.545 22 S N 2.551 118.325 115.700 0.123 0.000 2.659 22 S HA 0.691 5.161 4.470 -0.001 0.000 0.312 22 S C -2.031 172.608 174.600 0.065 0.000 1.114 22 S CA -0.656 57.593 58.200 0.082 0.000 1.063 22 S CB 2.578 65.823 63.200 0.075 0.000 0.996 22 S HN 0.812 nan 8.310 nan 0.000 0.478 23 P HA 0.254 nan 4.420 nan 0.000 0.271 23 P C -2.884 174.447 177.300 0.051 0.000 1.233 23 P CA -1.540 61.585 63.100 0.041 0.000 0.789 23 P CB -0.910 30.806 31.700 0.026 0.000 0.951 24 P HA 0.087 nan 4.420 nan 0.000 0.261 24 P C -0.478 176.846 177.300 0.041 0.000 1.183 24 P CA 0.708 63.834 63.100 0.043 0.000 0.761 24 P CB 0.085 31.800 31.700 0.025 0.000 0.785 25 Q N 1.663 121.497 119.800 0.058 0.000 2.347 25 Q HA 0.284 4.624 4.340 -0.001 0.000 0.262 25 Q C -0.283 175.736 176.000 0.032 0.000 0.980 25 Q CA -0.367 55.465 55.803 0.048 0.000 0.867 25 Q CB 0.955 29.752 28.738 0.098 0.000 1.242 25 Q HN 0.355 nan 8.270 nan 0.000 0.453 26 T N 3.962 118.525 114.554 0.014 0.000 2.832 26 T HA 0.450 4.799 4.350 -0.001 0.000 0.296 26 T C -0.249 174.458 174.700 0.012 0.000 0.968 26 T CA -0.117 61.991 62.100 0.014 0.000 1.107 26 T CB 0.239 69.113 68.868 0.011 0.000 0.916 26 T HN 0.337 nan 8.240 nan 0.000 0.517 27 L N 3.460 124.697 121.223 0.025 0.000 2.409 27 L HA 0.466 4.806 4.340 -0.001 0.000 0.262 27 L C 0.032 176.932 176.870 0.049 0.000 0.992 27 L CA -0.980 53.876 54.840 0.027 0.000 0.817 27 L CB 2.217 44.294 42.059 0.030 0.000 1.350 27 L HN 0.557 nan 8.230 nan 0.000 0.411 28 N N 2.711 121.426 118.700 0.026 0.000 2.444 28 N HA 0.504 5.244 4.740 -0.001 0.000 0.271 28 N C -1.161 174.405 175.510 0.093 0.000 1.069 28 N CA -0.526 52.549 53.050 0.041 0.000 0.965 28 N CB 1.270 39.637 38.487 -0.200 0.000 1.092 28 N HN 0.253 nan 8.380 nan 0.000 0.476 29 I N 3.293 123.955 120.570 0.154 0.000 2.447 29 I HA 0.203 4.372 4.170 -0.001 0.000 0.287 29 I C -0.023 176.138 176.117 0.074 0.000 1.023 29 I CA -0.735 60.644 61.300 0.131 0.000 1.083 29 I CB 1.391 39.478 38.000 0.145 0.000 1.245 29 I HN 0.453 nan 8.210 nan 0.000 0.434 30 L N 6.837 128.000 121.223 -0.099 0.000 2.559 30 L HA 0.030 4.369 4.340 -0.001 0.000 0.282 30 L C -0.108 176.676 176.870 -0.143 0.000 1.232 30 L CA 0.565 55.242 54.840 -0.272 0.000 0.885 30 L CB 0.580 42.208 42.059 -0.717 0.000 1.131 30 L HN 0.343 nan 8.230 nan 0.000 0.498 31 V N 4.667 124.517 119.914 -0.108 0.000 2.318 31 V HA 0.280 4.400 4.120 -0.001 0.000 0.271 31 V C -0.486 175.532 176.094 -0.127 0.000 1.030 31 V CA -0.376 61.851 62.300 -0.120 0.000 0.844 31 V CB 1.113 32.872 31.823 -0.107 0.000 1.015 31 V HN 0.694 nan 8.190 nan 0.000 0.460 32 D N 3.166 123.486 120.400 -0.133 0.000 2.469 32 D HA 0.254 4.894 4.640 -0.001 0.000 0.251 32 D C 1.030 177.283 176.300 -0.078 0.000 1.173 32 D CA -0.213 53.732 54.000 -0.092 0.000 0.882 32 D CB 2.024 42.785 40.800 -0.066 0.000 1.129 32 D HN 0.565 nan 8.370 nan 0.000 0.549 33 T N -0.167 114.347 114.554 -0.066 0.000 3.129 33 T HA 0.173 4.523 4.350 -0.001 0.000 0.251 33 T C 1.485 176.294 174.700 0.181 0.000 1.117 33 T CA 0.354 62.462 62.100 0.013 0.000 1.034 33 T CB 0.250 69.021 68.868 -0.163 0.000 0.968 33 T HN 0.287 nan 8.240 nan 0.000 0.526 34 G N 0.950 109.818 108.800 0.113 0.000 3.088 34 G HA2 0.404 4.364 3.960 -0.001 0.000 0.217 34 G HA3 0.404 4.364 3.960 -0.001 0.000 0.217 34 G C 0.406 175.379 174.900 0.122 0.000 1.159 34 G CA 0.157 45.359 45.100 0.170 0.000 0.760 34 G HN 0.733 nan 8.290 nan 0.000 0.550 35 S N -1.758 113.975 115.700 0.055 0.000 2.697 35 S HA 0.669 5.138 4.470 -0.001 0.000 0.289 35 S C -0.056 174.560 174.600 0.027 0.000 1.149 35 S CA -0.443 57.786 58.200 0.049 0.000 0.850 35 S CB 1.997 65.282 63.200 0.141 0.000 1.151 35 S HN -0.099 nan 8.310 nan 0.000 0.491 36 S N 0.149 115.883 115.700 0.056 0.000 2.846 36 S HA 0.379 4.849 4.470 -0.001 0.000 0.249 36 S C -0.611 174.072 174.600 0.138 0.000 1.028 36 S CA -0.474 57.763 58.200 0.061 0.000 1.043 36 S CB -0.458 62.756 63.200 0.024 0.000 0.990 36 S HN 0.686 nan 8.310 nan 0.000 0.564 37 N N 1.120 119.939 118.700 0.198 0.000 2.372 37 N HA 0.458 5.197 4.740 -0.001 0.000 0.291 37 N C -1.390 174.283 175.510 0.272 0.000 1.024 37 N CA -0.463 52.742 53.050 0.259 0.000 0.873 37 N CB 1.207 39.913 38.487 0.364 0.000 1.206 37 N HN 0.267 nan 8.380 nan 0.000 0.486 38 F N 2.524 122.519 119.950 0.076 0.000 2.390 38 F HA 0.633 5.160 4.527 -0.001 0.000 0.361 38 F C -0.398 175.373 175.800 -0.048 0.000 1.124 38 F CA -0.609 57.385 58.000 -0.010 0.000 1.149 38 F CB 0.323 39.319 39.000 -0.006 0.000 1.160 38 F HN 0.436 nan 8.300 nan 0.000 0.501 39 A N 6.347 128.910 122.820 -0.429 0.000 2.398 39 A HA 0.716 5.035 4.320 -0.001 0.000 0.301 39 A C -1.418 175.838 177.584 -0.548 0.000 1.041 39 A CA -0.512 51.154 52.037 -0.618 0.000 0.711 39 A CB 1.478 19.826 19.000 -1.087 0.000 1.240 39 A HN 0.917 nan 8.150 nan 0.000 0.420 40 V N -0.268 119.389 119.914 -0.428 0.000 3.040 40 V HA 0.962 5.082 4.120 -0.001 0.000 0.312 40 V C 0.407 176.533 176.094 0.054 0.000 1.115 40 V CA -0.299 61.903 62.300 -0.162 0.000 0.998 40 V CB 1.363 33.022 31.823 -0.272 0.000 1.042 40 V HN 1.638 nan 8.190 nan 0.000 0.433 41 G N 0.900 109.820 108.800 0.200 0.000 2.380 41 G HA2 0.544 4.504 3.960 -0.001 0.000 0.242 41 G HA3 0.544 4.504 3.960 -0.001 0.000 0.242 41 G C 0.447 175.453 174.900 0.177 0.000 1.298 41 G CA 0.144 45.347 45.100 0.171 0.000 0.878 41 G HN 1.953 nan 8.290 nan 0.000 0.542 42 A N 1.198 124.095 122.820 0.128 0.000 2.661 42 A HA 0.769 5.088 4.320 -0.001 0.000 0.278 42 A C 0.633 178.191 177.584 -0.044 0.000 1.090 42 A CA 0.739 52.852 52.037 0.126 0.000 0.969 42 A CB 0.164 19.224 19.000 0.100 0.000 1.240 42 A HN 1.819 nan 8.150 nan 0.000 0.578 43 A N 0.573 123.247 122.820 -0.243 0.000 2.549 43 A HA 0.745 5.064 4.320 -0.001 0.000 0.297 43 A C -3.074 174.022 177.584 -0.813 0.000 1.061 43 A CA -1.513 50.240 52.037 -0.473 0.000 0.690 43 A CB 0.973 19.851 19.000 -0.202 0.000 1.287 43 A HN -0.010 nan 8.150 nan 0.000 0.402 44 P HA -0.010 nan 4.420 nan 0.000 0.238 44 P C -0.349 176.752 177.300 -0.333 0.000 1.729 44 P CA 0.338 62.982 63.100 -0.760 0.000 1.055 44 P CB -0.699 30.732 31.700 -0.450 0.000 1.980 45 H N 3.209 122.062 119.070 -0.360 0.000 2.848 45 H HA 0.062 4.618 4.556 -0.001 0.000 0.341 45 H C -1.330 173.842 175.328 -0.259 0.000 1.060 45 H CA -1.167 54.708 56.048 -0.288 0.000 1.444 45 H CB 0.877 30.467 29.762 -0.287 0.000 1.446 45 H HN 0.053 nan 8.280 nan 0.000 0.583 46 P HA -0.161 nan 4.420 nan 0.000 0.216 46 P C 1.277 178.641 177.300 0.105 0.000 1.150 46 P CA 1.460 64.445 63.100 -0.191 0.000 0.843 46 P CB -0.097 31.405 31.700 -0.331 0.000 0.787 47 F N -1.569 118.475 119.950 0.157 0.000 2.604 47 F HA -0.003 4.523 4.527 -0.001 0.000 0.298 47 F C 1.144 176.832 175.800 -0.188 0.000 1.131 47 F CA -0.439 57.556 58.000 -0.008 0.000 1.457 47 F CB -0.217 38.797 39.000 0.023 0.000 1.095 47 F HN -0.155 nan 8.300 nan 0.000 0.574 48 L N 0.096 121.306 121.223 -0.022 0.000 2.305 48 L HA 0.111 4.450 4.340 -0.001 0.000 0.281 48 L C 1.052 177.869 176.870 -0.089 0.000 1.085 48 L CA -0.378 54.373 54.840 -0.149 0.000 0.813 48 L CB 0.923 42.850 42.059 -0.221 0.000 1.157 48 L HN 0.034 nan 8.230 nan 0.000 0.436 49 H N 2.202 121.209 119.070 -0.105 0.000 2.389 49 H HA 0.013 4.569 4.556 -0.001 0.000 0.299 49 H C 0.337 175.628 175.328 -0.062 0.000 1.081 49 H CA 1.117 57.120 56.048 -0.074 0.000 1.345 49 H CB 0.196 29.900 29.762 -0.096 0.000 1.393 49 H HN 0.499 nan 8.280 nan 0.000 0.520 50 R N -1.262 119.271 120.500 0.055 0.000 2.781 50 R HA 0.374 4.714 4.340 -0.001 0.000 0.268 50 R C -1.712 174.600 176.300 0.020 0.000 1.047 50 R CA -1.066 54.995 56.100 -0.066 0.000 0.925 50 R CB 1.598 31.837 30.300 -0.100 0.000 1.246 50 R HN 0.158 nan 8.270 nan 0.000 0.456 51 Y N -2.766 117.517 120.300 -0.028 0.000 2.624 51 Y HA 0.460 5.009 4.550 -0.001 0.000 0.334 51 Y C -1.458 174.482 175.900 0.066 0.000 1.155 51 Y CA -1.661 56.431 58.100 -0.012 0.000 1.046 51 Y CB 0.585 39.015 38.460 -0.050 0.000 1.316 51 Y HN 0.564 nan 8.280 nan 0.000 0.457 52 Y N 2.947 123.309 120.300 0.104 0.000 2.605 52 Y HA 0.257 4.807 4.550 -0.001 0.000 0.336 52 Y C -0.402 175.533 175.900 0.058 0.000 1.111 52 Y CA -0.562 57.554 58.100 0.027 0.000 1.422 52 Y CB 0.636 39.093 38.460 -0.005 0.000 1.193 52 Y HN 0.691 nan 8.280 nan 0.000 0.526 53 Q N 7.231 126.982 119.800 -0.082 0.000 2.509 53 Q HA 0.253 4.593 4.340 -0.001 0.000 0.236 53 Q C 1.004 176.751 176.000 -0.422 0.000 1.073 53 Q CA -0.406 55.280 55.803 -0.195 0.000 0.867 53 Q CB 0.943 29.624 28.738 -0.096 0.000 1.181 53 Q HN 0.795 nan 8.270 nan 0.000 0.526 54 R N 1.179 121.247 120.500 -0.720 0.000 2.105 54 R HA -0.199 4.141 4.340 -0.001 0.000 0.239 54 R C 2.157 178.175 176.300 -0.470 0.000 1.135 54 R CA 1.548 57.117 56.100 -0.885 0.000 0.967 54 R CB 0.071 29.647 30.300 -1.206 0.000 0.861 54 R HN 0.601 nan 8.270 nan 0.000 0.442 55 Q N 1.033 120.650 119.800 -0.305 0.000 2.368 55 Q HA -0.166 4.173 4.340 -0.001 0.000 0.210 55 Q C 1.534 177.478 176.000 -0.092 0.000 0.982 55 Q CA 1.504 57.215 55.803 -0.154 0.000 0.884 55 Q CB -0.140 28.535 28.738 -0.106 0.000 0.933 55 Q HN 0.450 nan 8.270 nan 0.000 0.460 56 L N 0.708 121.870 121.223 -0.101 0.000 2.529 56 L HA 0.173 4.513 4.340 -0.001 0.000 0.223 56 L C 1.054 177.922 176.870 -0.003 0.000 1.113 56 L CA 0.001 54.815 54.840 -0.043 0.000 0.861 56 L CB 0.389 42.423 42.059 -0.042 0.000 1.012 56 L HN 0.031 nan 8.230 nan 0.000 0.461 57 S N -0.759 114.943 115.700 0.003 0.000 2.429 57 S HA 0.167 4.637 4.470 -0.001 0.000 0.302 57 S C 1.220 175.889 174.600 0.114 0.000 1.115 57 S CA -0.402 57.849 58.200 0.085 0.000 1.095 57 S CB 1.307 64.607 63.200 0.166 0.000 0.987 57 S HN 0.284 nan 8.310 nan 0.000 0.474 58 S N 3.158 118.917 115.700 0.098 0.000 2.406 58 S HA -0.099 4.371 4.470 -0.001 0.000 0.228 58 S C 1.599 176.266 174.600 0.112 0.000 1.020 58 S CA 1.177 59.432 58.200 0.092 0.000 0.965 58 S CB -0.939 62.299 63.200 0.062 0.000 0.798 58 S HN 0.889 nan 8.310 nan 0.000 0.488 59 T N -1.902 112.730 114.554 0.129 0.000 3.107 59 T HA 0.189 4.538 4.350 -0.001 0.000 0.249 59 T C 0.278 175.069 174.700 0.151 0.000 1.096 59 T CA -0.558 61.612 62.100 0.116 0.000 1.012 59 T CB -0.807 68.121 68.868 0.100 0.000 0.977 59 T HN 0.439 nan 8.240 nan 0.000 0.527 60 Y N 2.884 123.236 120.300 0.087 0.000 2.511 60 Y HA 0.401 4.951 4.550 -0.001 0.000 0.332 60 Y C 0.163 176.106 175.900 0.072 0.000 1.177 60 Y CA -0.842 57.320 58.100 0.103 0.000 1.422 60 Y CB 0.431 38.942 38.460 0.085 0.000 1.271 60 Y HN 0.052 nan 8.280 nan 0.000 0.550 61 R N 4.764 124.785 120.500 -0.798 0.000 2.514 61 R HA 0.166 4.505 4.340 -0.001 0.000 0.296 61 R C -1.550 174.228 176.300 -0.870 0.000 1.012 61 R CA -1.016 54.688 56.100 -0.659 0.000 0.897 61 R CB 1.252 31.396 30.300 -0.259 0.000 1.184 61 R HN 0.668 nan 8.270 nan 0.000 0.440 62 D N 2.919 122.943 120.400 -0.628 0.000 2.351 62 D HA 0.075 4.715 4.640 -0.001 0.000 0.251 62 D C 0.584 176.820 176.300 -0.107 0.000 1.137 62 D CA 0.027 53.874 54.000 -0.255 0.000 0.879 62 D CB 1.287 42.100 40.800 0.021 0.000 1.181 62 D HN 0.481 nan 8.370 nan 0.000 0.448 63 L N 3.493 124.699 121.223 -0.029 0.000 2.607 63 L HA 0.183 4.523 4.340 -0.001 0.000 0.228 63 L C 0.871 177.756 176.870 0.025 0.000 1.123 63 L CA -0.095 54.746 54.840 0.002 0.000 0.890 63 L CB -0.038 42.035 42.059 0.024 0.000 1.103 63 L HN 0.422 nan 8.230 nan 0.000 0.468 64 R N 0.487 121.011 120.500 0.040 0.000 3.405 64 R HA -0.219 4.121 4.340 -0.001 0.000 0.258 64 R C -0.047 176.279 176.300 0.043 0.000 1.030 64 R CA 0.660 56.787 56.100 0.044 0.000 0.691 64 R CB -1.758 28.560 30.300 0.029 0.000 1.093 64 R HN 0.256 nan 8.270 nan 0.000 0.448 65 K N -0.339 120.094 120.400 0.055 0.000 2.527 65 K HA 0.553 4.873 4.320 -0.001 0.000 0.260 65 K C -0.300 176.339 176.600 0.066 0.000 0.937 65 K CA -0.189 56.129 56.287 0.051 0.000 0.826 65 K CB 2.063 34.590 32.500 0.046 0.000 1.359 65 K HN 0.157 nan 8.250 nan 0.000 0.434 66 G N 0.797 109.631 108.800 0.056 0.000 2.434 66 G HA2 0.602 4.562 3.960 -0.001 0.000 0.330 66 G HA3 0.602 4.562 3.960 -0.001 0.000 0.330 66 G C -1.493 173.443 174.900 0.060 0.000 1.155 66 G CA -0.553 44.587 45.100 0.066 0.000 0.917 66 G HN 0.392 nan 8.290 nan 0.000 0.493 67 V N 1.057 121.011 119.914 0.067 0.000 2.668 67 V HA 0.620 4.740 4.120 -0.001 0.000 0.304 67 V C -1.959 174.104 176.094 -0.051 0.000 1.071 67 V CA -0.949 61.360 62.300 0.015 0.000 0.894 67 V CB 1.586 33.429 31.823 0.034 0.000 1.008 67 V HN 0.747 nan 8.190 nan 0.000 0.425 68 Y N 5.554 125.707 120.300 -0.245 0.000 2.328 68 Y HA 0.739 5.289 4.550 -0.001 0.000 0.337 68 Y C -0.655 174.928 175.900 -0.529 0.000 0.966 68 Y CA -0.531 57.365 58.100 -0.339 0.000 1.136 68 Y CB 1.984 40.316 38.460 -0.213 0.000 1.170 68 Y HN 0.426 nan 8.280 nan 0.000 0.470 69 V N 9.035 128.193 119.914 -1.261 0.000 2.380 69 V HA 0.347 4.467 4.120 -0.001 0.000 0.272 69 V C -2.578 172.692 176.094 -1.373 0.000 1.011 69 V CA -1.627 59.859 62.300 -1.357 0.000 0.826 69 V CB 1.167 31.747 31.823 -2.073 0.000 1.040 69 V HN 0.645 nan 8.190 nan 0.000 0.441 70 P HA 0.454 nan 4.420 nan 0.000 0.297 70 P C -1.138 175.927 177.300 -0.391 0.000 1.331 70 P CA -0.301 62.449 63.100 -0.583 0.000 0.803 70 P CB 0.845 32.408 31.700 -0.228 0.000 0.929 71 Y N 0.413 120.636 120.300 -0.129 0.000 2.418 71 Y HA 0.228 4.778 4.550 -0.001 0.000 0.327 71 Y C 2.388 178.288 175.900 -0.001 0.000 1.309 71 Y CA -0.668 57.416 58.100 -0.027 0.000 1.423 71 Y CB -0.683 37.804 38.460 0.046 0.000 1.423 71 Y HN 0.240 nan 8.280 nan 0.000 0.532 72 T N -0.698 113.980 114.554 0.207 0.000 2.708 72 T HA -0.224 4.126 4.350 -0.001 0.000 0.266 72 T C 2.083 176.848 174.700 0.108 0.000 1.037 72 T CA 2.041 64.209 62.100 0.114 0.000 1.146 72 T CB -0.555 68.359 68.868 0.075 0.000 0.865 72 T HN 0.700 nan 8.240 nan 0.000 0.435 73 Q N 0.896 120.778 119.800 0.137 0.000 2.033 73 Q HA 0.444 4.783 4.340 -0.001 0.000 0.196 73 Q C 1.363 177.445 176.000 0.138 0.000 0.970 73 Q CA 1.249 57.127 55.803 0.125 0.000 0.828 73 Q CB -0.595 28.220 28.738 0.127 0.000 0.895 73 Q HN 0.713 nan 8.270 nan 0.000 0.440 74 G N -0.918 107.995 108.800 0.187 0.000 2.649 74 G HA2 0.498 4.457 3.960 -0.001 0.000 0.290 74 G HA3 0.498 4.457 3.960 -0.001 0.000 0.290 74 G C -1.263 173.680 174.900 0.070 0.000 1.426 74 G CA -0.130 45.058 45.100 0.146 0.000 0.794 74 G HN 0.514 nan 8.290 nan 0.000 0.483 75 K N -0.794 119.571 120.400 -0.058 0.000 2.221 75 K HA 0.692 5.012 4.320 -0.001 0.000 0.243 75 K C -0.891 175.535 176.600 -0.290 0.000 0.968 75 K CA -0.850 55.222 56.287 -0.358 0.000 0.846 75 K CB 2.618 34.840 32.500 -0.463 0.000 1.141 75 K HN 0.813 nan 8.250 nan 0.000 0.434 76 W N 0.675 121.587 121.300 -0.646 0.000 2.975 76 W HA 0.627 5.286 4.660 -0.001 0.000 0.342 76 W C -1.435 174.772 176.519 -0.520 0.000 1.168 76 W CA -0.750 56.249 57.345 -0.576 0.000 1.141 76 W CB 1.222 30.170 29.460 -0.853 0.000 1.445 76 W HN 0.791 nan 8.180 nan 0.000 0.560 77 E N 0.668 120.906 120.200 0.063 0.000 2.321 77 E HA 0.574 4.924 4.350 -0.001 0.000 0.278 77 E C -0.964 175.778 176.600 0.236 0.000 0.902 77 E CA -0.461 55.955 56.400 0.026 0.000 0.758 77 E CB 2.489 32.215 29.700 0.043 0.000 1.213 77 E HN 0.833 nan 8.360 nan 0.000 0.426 78 G N 2.204 111.144 108.800 0.234 0.000 2.600 78 G HA2 0.376 4.336 3.960 -0.001 0.000 0.293 78 G HA3 0.376 4.336 3.960 -0.001 0.000 0.293 78 G C -1.459 173.544 174.900 0.171 0.000 1.408 78 G CA -0.701 44.533 45.100 0.222 0.000 0.782 78 G HN 0.438 nan 8.290 nan 0.000 0.482 79 E N 0.043 120.336 120.200 0.154 0.000 2.151 79 E HA 0.461 4.810 4.350 -0.001 0.000 0.275 79 E C -0.280 176.424 176.600 0.174 0.000 0.936 79 E CA -0.421 56.065 56.400 0.143 0.000 0.777 79 E CB 2.270 32.044 29.700 0.124 0.000 1.108 79 E HN 0.272 nan 8.360 nan 0.000 0.401 80 L N 2.277 123.594 121.223 0.156 0.000 2.395 80 L HA 0.628 4.968 4.340 -0.001 0.000 0.269 80 L C 0.777 177.747 176.870 0.166 0.000 1.133 80 L CA 0.032 54.966 54.840 0.157 0.000 0.812 80 L CB 0.879 43.010 42.059 0.120 0.000 1.125 80 L HN 0.716 nan 8.230 nan 0.000 0.452 81 G N 0.237 109.138 108.800 0.169 0.000 2.490 81 G HA2 0.540 4.499 3.960 -0.001 0.000 0.308 81 G HA3 0.540 4.499 3.960 -0.001 0.000 0.308 81 G C -1.275 173.683 174.900 0.097 0.000 1.286 81 G CA 0.052 45.208 45.100 0.093 0.000 0.825 81 G HN 0.609 nan 8.290 nan 0.000 0.479 82 T N -2.121 112.439 114.554 0.011 0.000 2.906 82 T HA 0.778 5.128 4.350 -0.001 0.000 0.295 82 T C -1.542 173.237 174.700 0.131 0.000 1.075 82 T CA -0.555 61.594 62.100 0.082 0.000 1.005 82 T CB 2.938 71.828 68.868 0.037 0.000 1.136 82 T HN 0.736 nan 8.240 nan 0.000 0.498 83 D N -0.204 120.303 120.400 0.178 0.000 2.710 83 D HA 0.261 4.901 4.640 -0.001 0.000 0.276 83 D C -1.021 175.377 176.300 0.163 0.000 1.267 83 D CA -0.659 53.465 54.000 0.207 0.000 0.772 83 D CB 1.611 42.619 40.800 0.345 0.000 1.299 83 D HN 0.714 nan 8.370 nan 0.000 0.421 84 L N 1.317 122.626 121.223 0.143 0.000 2.418 84 L HA 0.364 4.704 4.340 -0.001 0.000 0.274 84 L C -0.037 176.905 176.870 0.119 0.000 1.135 84 L CA -0.387 54.519 54.840 0.111 0.000 0.870 84 L CB 0.711 42.821 42.059 0.086 0.000 1.154 84 L HN 0.071 nan 8.230 nan 0.000 0.462 85 V N 2.716 122.708 119.914 0.131 0.000 2.628 85 V HA 0.541 4.660 4.120 -0.001 0.000 0.306 85 V C 0.030 176.186 176.094 0.103 0.000 1.045 85 V CA -0.392 61.986 62.300 0.130 0.000 0.905 85 V CB 1.992 33.929 31.823 0.190 0.000 0.997 85 V HN 0.818 nan 8.190 nan 0.000 0.436 86 S N 3.244 118.974 115.700 0.051 0.000 2.627 86 S HA 0.746 5.216 4.470 -0.001 0.000 0.283 86 S C -0.818 173.780 174.600 -0.004 0.000 1.127 86 S CA -0.521 57.701 58.200 0.037 0.000 0.863 86 S CB 1.912 65.125 63.200 0.021 0.000 1.121 86 S HN 0.544 nan 8.310 nan 0.000 0.479 87 I N 2.798 123.372 120.570 0.007 0.000 2.464 87 I HA 0.296 4.465 4.170 -0.001 0.000 0.277 87 I C -1.999 174.110 176.117 -0.012 0.000 1.040 87 I CA -2.061 59.233 61.300 -0.010 0.000 1.153 87 I CB 1.743 39.746 38.000 0.004 0.000 1.274 87 I HN 0.394 nan 8.210 nan 0.000 0.469 88 P HA -0.206 nan 4.420 nan 0.000 0.214 88 P C 0.611 177.778 177.300 -0.221 0.000 1.169 88 P CA 1.589 64.584 63.100 -0.175 0.000 0.908 88 P CB 0.028 31.562 31.700 -0.276 0.000 0.791 89 H N -0.897 118.193 119.070 0.034 0.000 2.713 89 H HA 0.440 4.996 4.556 -0.001 0.000 0.294 89 H C 1.111 176.469 175.328 0.050 0.000 1.366 89 H CA 0.279 56.352 56.048 0.041 0.000 1.139 89 H CB -0.559 29.224 29.762 0.036 0.000 1.487 89 H HN 0.159 nan 8.280 nan 0.000 0.504 90 G N 0.986 109.854 108.800 0.112 0.000 3.195 90 G HA2 0.304 4.264 3.960 -0.001 0.000 0.217 90 G HA3 0.304 4.264 3.960 -0.001 0.000 0.217 90 G C -2.646 172.318 174.900 0.106 0.000 1.166 90 G CA -1.060 44.105 45.100 0.108 0.000 0.812 90 G HN -0.021 nan 8.290 nan 0.000 0.617 91 P HA 0.169 nan 4.420 nan 0.000 0.274 91 P C -0.773 176.563 177.300 0.060 0.000 1.231 91 P CA -0.347 62.812 63.100 0.097 0.000 0.790 91 P CB 0.961 32.713 31.700 0.087 0.000 0.951 92 N N 0.679 119.411 118.700 0.054 0.000 3.050 92 N HA 0.228 4.968 4.740 -0.001 0.000 0.289 92 N C -0.252 175.273 175.510 0.025 0.000 1.209 92 N CA -0.185 52.885 53.050 0.033 0.000 1.154 92 N CB 0.041 38.546 38.487 0.030 0.000 1.444 92 N HN 0.253 nan 8.380 nan 0.000 0.529 93 V N -1.633 118.291 119.914 0.017 0.000 3.114 93 V HA 0.628 4.748 4.120 -0.001 0.000 0.308 93 V C -0.250 175.847 176.094 0.004 0.000 1.168 93 V CA -0.723 61.578 62.300 0.001 0.000 1.015 93 V CB 2.142 33.951 31.823 -0.022 0.000 1.050 93 V HN 0.003 nan 8.190 nan 0.000 0.433 94 T N 2.158 116.709 114.554 -0.004 0.000 2.879 94 T HA 0.728 5.078 4.350 -0.001 0.000 0.290 94 T C -0.527 174.167 174.700 -0.010 0.000 0.993 94 T CA -0.384 61.722 62.100 0.010 0.000 0.975 94 T CB 1.431 70.311 68.868 0.019 0.000 0.981 94 T HN 1.509 nan 8.240 nan 0.000 0.439 95 V N 1.413 121.327 119.914 0.000 0.000 2.769 95 V HA 0.722 4.842 4.120 -0.001 0.000 0.312 95 V C -0.189 175.914 176.094 0.015 0.000 1.061 95 V CA -1.551 60.725 62.300 -0.041 0.000 0.931 95 V CB 1.835 33.559 31.823 -0.163 0.000 1.010 95 V HN 0.839 nan 8.190 nan 0.000 0.433 96 R N 2.602 123.101 120.500 -0.002 0.000 2.220 96 R HA 0.719 5.059 4.340 -0.001 0.000 0.340 96 R C -0.148 176.176 176.300 0.040 0.000 1.076 96 R CA 0.418 56.538 56.100 0.034 0.000 0.920 96 R CB 0.319 30.630 30.300 0.018 0.000 1.062 96 R HN 1.193 nan 8.270 nan 0.000 0.469 97 A N 4.229 127.120 122.820 0.119 0.000 2.380 97 A HA 0.424 4.743 4.320 -0.001 0.000 0.315 97 A C -0.871 176.842 177.584 0.215 0.000 1.101 97 A CA -1.091 51.049 52.037 0.171 0.000 0.771 97 A CB 1.063 20.261 19.000 0.330 0.000 1.287 97 A HN 0.791 nan 8.150 nan 0.000 0.436 98 N N 0.661 119.487 118.700 0.209 0.000 2.454 98 N HA 0.250 4.990 4.740 -0.001 0.000 0.260 98 N C -0.820 174.857 175.510 0.279 0.000 1.218 98 N CA 0.740 53.914 53.050 0.206 0.000 0.904 98 N CB 0.497 39.088 38.487 0.173 0.000 1.065 98 N HN 0.512 nan 8.380 nan 0.000 0.462 99 I N 0.857 121.546 120.570 0.198 0.000 2.465 99 I HA 0.352 4.522 4.170 -0.001 0.000 0.291 99 I C -0.026 176.135 176.117 0.073 0.000 1.014 99 I CA -1.064 60.269 61.300 0.055 0.000 1.093 99 I CB 1.856 39.822 38.000 -0.056 0.000 1.267 99 I HN 0.377 nan 8.210 nan 0.000 0.431 100 A N 5.095 127.904 122.820 -0.019 0.000 2.260 100 A HA 0.735 5.055 4.320 -0.001 0.000 0.312 100 A C 0.239 177.824 177.584 0.002 0.000 1.321 100 A CA -0.476 51.599 52.037 0.064 0.000 0.928 100 A CB 0.392 19.487 19.000 0.159 0.000 1.158 100 A HN 0.803 nan 8.150 nan 0.000 0.542 101 A N 4.078 126.976 122.820 0.130 0.000 2.437 101 A HA 0.504 4.824 4.320 -0.001 0.000 0.303 101 A C 0.135 177.786 177.584 0.111 0.000 1.324 101 A CA -0.292 51.838 52.037 0.154 0.000 0.983 101 A CB -0.644 18.466 19.000 0.183 0.000 1.142 101 A HN 0.769 nan 8.150 nan 0.000 0.541 102 I N 3.495 124.105 120.570 0.067 0.000 2.578 102 I HA -0.004 4.166 4.170 -0.001 0.000 0.286 102 I C 1.759 177.957 176.117 0.135 0.000 1.126 102 I CA 0.430 61.795 61.300 0.108 0.000 1.380 102 I CB 0.742 38.779 38.000 0.061 0.000 1.408 102 I HN 0.831 nan 8.210 nan 0.000 0.532 103 T N 1.270 115.900 114.554 0.127 0.000 3.039 103 T HA 0.150 4.499 4.350 -0.001 0.000 0.250 103 T C 0.551 175.312 174.700 0.103 0.000 1.052 103 T CA 0.074 62.224 62.100 0.084 0.000 1.125 103 T CB 0.329 69.235 68.868 0.062 0.000 0.908 103 T HN 0.602 nan 8.240 nan 0.000 0.473 104 E N 0.642 120.924 120.200 0.137 0.000 2.321 104 E HA 0.524 4.874 4.350 -0.001 0.000 0.278 104 E C -1.640 175.049 176.600 0.149 0.000 0.902 104 E CA -0.684 55.798 56.400 0.138 0.000 0.758 104 E CB 2.102 31.863 29.700 0.101 0.000 1.213 104 E HN 0.417 nan 8.360 nan 0.000 0.426 105 S N 2.802 118.603 115.700 0.169 0.000 2.550 105 S HA 0.471 4.941 4.470 -0.001 0.000 0.270 105 S C -1.553 173.136 174.600 0.149 0.000 1.145 105 S CA -1.022 57.255 58.200 0.130 0.000 0.852 105 S CB 1.991 65.249 63.200 0.098 0.000 1.119 105 S HN 0.437 nan 8.310 nan 0.000 0.465 106 D N 0.685 121.157 120.400 0.120 0.000 2.757 106 D HA 0.343 4.982 4.640 -0.001 0.000 0.249 106 D C -0.629 175.776 176.300 0.174 0.000 1.168 106 D CA -0.352 53.731 54.000 0.138 0.000 0.870 106 D CB 1.323 42.180 40.800 0.095 0.000 1.411 106 D HN 0.787 nan 8.370 nan 0.000 0.525 107 K N 1.882 122.404 120.400 0.204 0.000 3.020 107 K HA -0.259 4.061 4.320 -0.001 0.000 0.266 107 K C 0.466 177.226 176.600 0.267 0.000 1.067 107 K CA 0.557 56.975 56.287 0.219 0.000 0.780 107 K CB -1.166 31.440 32.500 0.177 0.000 1.220 107 K HN 0.403 nan 8.250 nan 0.000 0.483 108 F N 0.213 120.201 119.950 0.063 0.000 2.289 108 F HA 0.251 4.778 4.527 -0.001 0.000 0.280 108 F C 0.647 176.438 175.800 -0.015 0.000 1.045 108 F CA 0.070 58.071 58.000 0.001 0.000 1.236 108 F CB 0.280 39.168 39.000 -0.186 0.000 1.116 108 F HN -0.069 nan 8.300 nan 0.000 0.550 109 F N 2.039 121.928 119.950 -0.102 0.000 2.471 109 F HA 0.264 4.791 4.527 -0.000 0.000 0.353 109 F C 0.060 175.757 175.800 -0.172 0.000 1.113 109 F CA -0.279 57.466 58.000 -0.426 0.000 1.262 109 F CB 0.223 38.967 39.000 -0.426 0.000 1.146 109 F HN -0.239 nan 8.300 nan 0.000 0.578 110 I N 2.869 123.298 120.570 -0.235 0.000 2.331 110 I HA 0.104 4.274 4.170 -0.001 0.000 0.292 110 I C 0.057 175.907 176.117 -0.445 0.000 0.998 110 I CA -0.684 60.483 61.300 -0.221 0.000 1.267 110 I CB 0.851 38.763 38.000 -0.147 0.000 1.386 110 I HN 0.510 nan 8.210 nan 0.000 0.476 111 N N 4.801 122.953 118.700 -0.914 0.000 2.411 111 N HA 0.138 4.877 4.740 -0.001 0.000 0.265 111 N C 0.876 176.080 175.510 -0.511 0.000 1.266 111 N CA 1.596 53.929 53.050 -1.194 0.000 0.889 111 N CB 0.582 38.158 38.487 -1.518 0.000 1.069 111 N HN 0.863 nan 8.380 nan 0.000 0.476 112 G N 1.422 110.016 108.800 -0.344 0.000 2.213 112 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.236 112 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.236 112 G C 0.210 175.040 174.900 -0.117 0.000 0.991 112 G CA 0.377 45.368 45.100 -0.181 0.000 0.629 112 G HN 1.016 nan 8.290 nan 0.000 0.517 113 S N -0.352 115.225 115.700 -0.205 0.000 2.614 113 S HA 0.534 5.004 4.470 -0.001 0.000 0.265 113 S C 0.585 175.069 174.600 -0.194 0.000 1.303 113 S CA 0.547 58.609 58.200 -0.231 0.000 1.000 113 S CB 1.633 64.508 63.200 -0.541 0.000 0.935 113 S HN 0.446 nan 8.310 nan 0.000 0.551 114 N N 0.975 119.538 118.700 -0.227 0.000 2.275 114 N HA 0.237 4.977 4.740 -0.001 0.000 0.236 114 N C -0.625 174.562 175.510 -0.538 0.000 1.154 114 N CA -0.755 52.064 53.050 -0.385 0.000 0.866 114 N CB 0.262 38.566 38.487 -0.304 0.000 1.093 114 N HN 0.757 nan 8.380 nan 0.000 0.515 115 W N -0.587 120.436 121.300 -0.462 0.000 2.736 115 W HA 0.576 5.236 4.660 -0.001 0.000 0.355 115 W C -0.566 175.858 176.519 -0.157 0.000 1.102 115 W CA -0.665 56.419 57.345 -0.435 0.000 1.164 115 W CB 0.631 29.827 29.460 -0.440 0.000 1.422 115 W HN -0.108 nan 8.180 nan 0.000 0.572 116 E N 0.704 121.047 120.200 0.237 0.000 2.676 116 E HA 0.358 4.708 4.350 -0.001 0.000 0.225 116 E C 0.459 177.305 176.600 0.409 0.000 0.944 116 E CA 0.056 56.538 56.400 0.137 0.000 1.156 116 E CB 1.522 31.230 29.700 0.014 0.000 1.117 116 E HN 0.677 nan 8.360 nan 0.000 0.523 117 G N 0.100 109.241 108.800 0.569 0.000 2.554 117 G HA2 0.569 4.528 3.960 -0.001 0.000 0.306 117 G HA3 0.569 4.528 3.960 -0.001 0.000 0.306 117 G C -1.830 173.210 174.900 0.233 0.000 1.320 117 G CA -0.698 44.636 45.100 0.390 0.000 0.800 117 G HN 0.049 nan 8.290 nan 0.000 0.481 118 I N -0.445 120.188 120.570 0.105 0.000 2.686 118 I HA 0.688 4.858 4.170 -0.001 0.000 0.295 118 I C -1.695 174.509 176.117 0.144 0.000 1.114 118 I CA -1.227 60.104 61.300 0.052 0.000 1.038 118 I CB 2.126 40.193 38.000 0.112 0.000 1.238 118 I HN 0.495 nan 8.210 nan 0.000 0.420 119 L N 7.656 128.928 121.223 0.083 0.000 2.324 119 L HA 0.656 4.995 4.340 -0.001 0.000 0.274 119 L C -0.118 176.749 176.870 -0.006 0.000 1.012 119 L CA -0.082 54.795 54.840 0.061 0.000 0.859 119 L CB 1.056 43.022 42.059 -0.156 0.000 1.224 119 L HN 0.623 nan 8.230 nan 0.000 0.429 120 G N 5.205 114.047 108.800 0.070 0.000 2.365 120 G HA2 0.394 4.354 3.960 -0.001 0.000 0.293 120 G HA3 0.394 4.354 3.960 -0.001 0.000 0.293 120 G C 0.413 175.310 174.900 -0.006 0.000 1.128 120 G CA -0.373 44.753 45.100 0.044 0.000 0.971 120 G HN 0.737 nan 8.290 nan 0.000 0.422 121 L N 2.034 123.206 121.223 -0.086 0.000 2.607 121 L HA 0.251 4.591 4.340 -0.001 0.000 0.228 121 L C 1.945 178.782 176.870 -0.055 0.000 1.123 121 L CA -0.120 54.617 54.840 -0.172 0.000 0.890 121 L CB -0.038 41.698 42.059 -0.538 0.000 1.103 121 L HN 0.588 nan 8.230 nan 0.000 0.468 122 A N -0.790 121.995 122.820 -0.059 0.000 2.296 122 A HA 0.359 4.678 4.320 -0.001 0.000 0.276 122 A C -0.594 176.770 177.584 -0.366 0.000 1.356 122 A CA -0.035 51.808 52.037 -0.323 0.000 0.825 122 A CB 0.012 18.879 19.000 -0.222 0.000 1.308 122 A HN 0.098 nan 8.150 nan 0.000 0.515 123 Y N -2.095 118.095 120.300 -0.184 0.000 2.374 123 Y HA 0.449 4.998 4.550 -0.001 0.000 0.322 123 Y C 1.661 177.550 175.900 -0.019 0.000 1.275 123 Y CA 0.099 58.159 58.100 -0.066 0.000 1.307 123 Y CB 1.010 39.434 38.460 -0.059 0.000 1.282 123 Y HN 0.669 nan 8.280 nan 0.000 0.509 124 A N 0.244 123.186 122.820 0.205 0.000 1.948 124 A HA -0.244 4.076 4.320 -0.001 0.000 0.220 124 A C 1.974 179.620 177.584 0.104 0.000 1.177 124 A CA 2.087 54.200 52.037 0.127 0.000 0.636 124 A CB -0.671 18.398 19.000 0.115 0.000 0.815 124 A HN 0.929 nan 8.150 nan 0.000 0.449 125 E N -0.128 120.148 120.200 0.127 0.000 2.209 125 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 125 E C 1.504 178.171 176.600 0.111 0.000 0.993 125 E CA 1.506 57.978 56.400 0.119 0.000 0.819 125 E CB -0.194 29.598 29.700 0.153 0.000 0.745 125 E HN 0.872 nan 8.360 nan 0.000 0.477 126 I N -2.847 117.754 120.570 0.052 0.000 3.976 126 I HA 0.355 4.524 4.170 -0.001 0.000 0.337 126 I C 0.516 176.623 176.117 -0.017 0.000 1.359 126 I CA -0.521 60.754 61.300 -0.042 0.000 1.098 126 I CB 0.592 38.378 38.000 -0.357 0.000 1.027 126 I HN -0.175 nan 8.210 nan 0.000 0.394 127 A N 1.754 124.592 122.820 0.029 0.000 2.440 127 A HA 0.547 4.866 4.320 -0.001 0.000 0.251 127 A C 0.096 177.708 177.584 0.046 0.000 1.089 127 A CA -0.218 51.851 52.037 0.054 0.000 0.779 127 A CB 0.197 19.243 19.000 0.078 0.000 1.022 127 A HN 0.487 nan 8.150 nan 0.000 0.492 128 R N 2.871 123.395 120.500 0.040 0.000 2.428 128 R HA 0.395 4.735 4.340 -0.001 0.000 0.294 128 R C -1.673 174.642 176.300 0.024 0.000 1.000 128 R CA -1.592 54.508 56.100 0.000 0.000 0.960 128 R CB 1.099 31.347 30.300 -0.086 0.000 1.076 128 R HN 0.566 nan 8.270 nan 0.000 0.475 129 P HA -0.044 nan 4.420 nan 0.000 0.231 129 P C -0.944 176.364 177.300 0.014 0.000 1.168 129 P CA 0.984 64.085 63.100 0.001 0.000 0.779 129 P CB 0.262 31.966 31.700 0.008 0.000 0.844 130 D N -2.112 118.305 120.400 0.028 0.000 2.692 130 D HA 0.062 4.702 4.640 -0.001 0.000 0.290 130 D C -0.322 176.004 176.300 0.043 0.000 1.281 130 D CA -0.656 53.363 54.000 0.033 0.000 0.804 130 D CB -0.387 40.428 40.800 0.027 0.000 1.331 130 D HN -0.287 nan 8.370 nan 0.000 0.432 131 D N -1.018 119.408 120.400 0.043 0.000 2.392 131 D HA -0.087 4.553 4.640 -0.001 0.000 0.228 131 D C 1.187 177.517 176.300 0.050 0.000 1.003 131 D CA 0.900 54.930 54.000 0.051 0.000 0.917 131 D CB -0.127 40.702 40.800 0.048 0.000 0.890 131 D HN 0.284 nan 8.370 nan 0.000 0.532 132 S N -0.714 115.013 115.700 0.044 0.000 2.503 132 S HA 0.031 4.501 4.470 -0.001 0.000 0.217 132 S C 0.747 175.377 174.600 0.049 0.000 0.999 132 S CA -0.642 57.583 58.200 0.041 0.000 0.914 132 S CB -0.382 62.837 63.200 0.032 0.000 0.782 132 S HN 0.235 nan 8.310 nan 0.000 0.520 133 L N 3.406 124.665 121.223 0.060 0.000 2.407 133 L HA 0.357 4.697 4.340 -0.001 0.000 0.282 133 L C 0.199 177.119 176.870 0.084 0.000 1.110 133 L CA -0.065 54.820 54.840 0.074 0.000 0.863 133 L CB 0.192 42.303 42.059 0.087 0.000 1.207 133 L HN 0.291 nan 8.230 nan 0.000 0.454 134 E N 6.914 127.159 120.200 0.076 0.000 2.415 134 E HA 0.124 4.474 4.350 -0.001 0.000 0.260 134 E C -2.173 174.486 176.600 0.099 0.000 1.016 134 E CA -1.524 54.921 56.400 0.075 0.000 0.924 134 E CB 0.588 30.316 29.700 0.047 0.000 0.961 134 E HN 0.431 nan 8.360 nan 0.000 0.459 135 P HA -0.034 nan 4.420 nan 0.000 0.272 135 P C 0.006 177.391 177.300 0.141 0.000 1.230 135 P CA -0.187 62.999 63.100 0.143 0.000 0.788 135 P CB 0.400 32.171 31.700 0.119 0.000 0.949 136 F N 2.150 122.118 119.950 0.030 0.000 2.043 136 F HA -0.266 4.261 4.527 -0.001 0.000 0.297 136 F C 2.019 177.793 175.800 -0.043 0.000 1.121 136 F CA 1.620 59.587 58.000 -0.054 0.000 1.199 136 F CB -0.897 37.974 39.000 -0.214 0.000 0.968 136 F HN 0.218 nan 8.300 nan 0.000 0.478 137 F N 1.416 121.280 119.950 -0.143 0.000 2.161 137 F HA -0.203 4.323 4.527 -0.001 0.000 0.300 137 F C 1.987 177.664 175.800 -0.204 0.000 1.089 137 F CA 2.132 59.991 58.000 -0.235 0.000 1.282 137 F CB -0.629 38.317 39.000 -0.090 0.000 1.010 137 F HN 0.046 nan 8.300 nan 0.000 0.485 138 D N -0.848 119.582 120.400 0.049 0.000 2.144 138 D HA -0.164 4.476 4.640 -0.001 0.000 0.199 138 D C 2.392 178.618 176.300 -0.123 0.000 0.984 138 D CA 1.628 55.640 54.000 0.020 0.000 0.834 138 D CB -0.382 40.468 40.800 0.082 0.000 0.955 138 D HN 0.166 nan 8.370 nan 0.000 0.465 139 S N 0.115 115.691 115.700 -0.206 0.000 2.383 139 S HA -0.087 4.383 4.470 -0.001 0.000 0.227 139 S C 1.794 176.166 174.600 -0.380 0.000 1.026 139 S CA 0.256 58.305 58.200 -0.251 0.000 0.981 139 S CB -0.237 62.825 63.200 -0.231 0.000 0.818 139 S HN 0.178 nan 8.310 nan 0.000 0.472 140 L N 1.776 122.620 121.223 -0.632 0.000 2.046 140 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 140 L C 2.128 178.713 176.870 -0.475 0.000 1.077 140 L CA 1.480 55.914 54.840 -0.676 0.000 0.747 140 L CB -0.459 40.992 42.059 -1.012 0.000 0.896 140 L HN 0.113 nan 8.230 nan 0.000 0.432 141 V N -0.573 119.076 119.914 -0.441 0.000 2.379 141 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 141 V C 2.567 178.561 176.094 -0.167 0.000 1.044 141 V CA 1.799 63.943 62.300 -0.260 0.000 1.036 141 V CB -0.596 31.145 31.823 -0.138 0.000 0.664 141 V HN 0.409 nan 8.190 nan 0.000 0.453 142 K N -0.519 119.789 120.400 -0.152 0.000 2.211 142 K HA -0.154 4.166 4.320 -0.001 0.000 0.203 142 K C 2.103 178.622 176.600 -0.135 0.000 1.050 142 K CA 1.294 57.514 56.287 -0.111 0.000 0.945 142 K CB -0.000 32.450 32.500 -0.084 0.000 0.732 142 K HN 0.530 nan 8.250 nan 0.000 0.451 143 Q N -0.628 119.068 119.800 -0.175 0.000 2.378 143 Q HA 0.010 4.349 4.340 -0.001 0.000 0.216 143 Q C 0.352 176.229 176.000 -0.205 0.000 0.892 143 Q CA 0.428 56.130 55.803 -0.169 0.000 0.931 143 Q CB 1.256 29.901 28.738 -0.154 0.000 1.086 143 Q HN 0.249 nan 8.270 nan 0.000 0.528 144 T N -4.156 110.258 114.554 -0.233 0.000 2.831 144 T HA 0.294 4.643 4.350 -0.001 0.000 0.287 144 T C -0.076 174.463 174.700 -0.268 0.000 1.070 144 T CA -0.749 61.200 62.100 -0.251 0.000 1.010 144 T CB 0.880 69.651 68.868 -0.160 0.000 1.264 144 T HN 0.057 nan 8.240 nan 0.000 0.532 145 H N -0.973 118.074 119.070 -0.038 0.000 2.524 145 H HA 0.442 4.998 4.556 -0.001 0.000 0.280 145 H C 0.185 175.509 175.328 -0.006 0.000 1.018 145 H CA -0.338 55.700 56.048 -0.016 0.000 1.165 145 H CB 0.056 29.818 29.762 -0.000 0.000 1.411 145 H HN 0.223 nan 8.280 nan 0.000 0.569 146 V N 3.417 123.354 119.914 0.038 0.000 2.479 146 V HA 0.038 4.158 4.120 -0.001 0.000 0.281 146 V C -1.793 174.315 176.094 0.023 0.000 1.031 146 V CA -1.579 60.733 62.300 0.020 0.000 1.038 146 V CB 0.566 32.343 31.823 -0.078 0.000 0.981 146 V HN 0.202 nan 8.190 nan 0.000 0.478 147 P HA 0.041 nan 4.420 nan 0.000 0.267 147 P C -0.047 177.349 177.300 0.159 0.000 1.200 147 P CA -0.257 62.910 63.100 0.112 0.000 0.772 147 P CB 0.298 32.075 31.700 0.129 0.000 0.855 148 N N 2.670 121.481 118.700 0.186 0.000 2.892 148 N HA 0.173 4.913 4.740 -0.001 0.000 0.300 148 N C -1.005 174.721 175.510 0.360 0.000 1.211 148 N CA 0.405 53.656 53.050 0.335 0.000 1.158 148 N CB -1.221 37.417 38.487 0.252 0.000 1.455 148 N HN 0.334 nan 8.380 nan 0.000 0.524 149 L N 2.239 123.734 121.223 0.452 0.000 2.591 149 L HA 0.556 4.895 4.340 -0.001 0.000 0.257 149 L C -1.829 175.221 176.870 0.300 0.000 0.935 149 L CA -0.900 54.064 54.840 0.206 0.000 0.873 149 L CB 1.009 43.124 42.059 0.094 0.000 1.397 149 L HN 0.192 nan 8.230 nan 0.000 0.414 150 F N 1.361 121.270 119.950 -0.068 0.000 2.619 150 F HA 0.897 5.424 4.527 -0.001 0.000 0.308 150 F C -1.052 174.671 175.800 -0.128 0.000 1.097 150 F CA -0.540 57.389 58.000 -0.117 0.000 0.953 150 F CB 1.652 40.509 39.000 -0.239 0.000 1.287 150 F HN 0.393 nan 8.300 nan 0.000 0.446 151 S N 2.425 118.108 115.700 -0.028 0.000 2.599 151 S HA 0.888 5.358 4.470 -0.001 0.000 0.294 151 S C -1.373 173.166 174.600 -0.101 0.000 1.094 151 S CA -0.915 57.154 58.200 -0.217 0.000 0.931 151 S CB 2.167 65.089 63.200 -0.463 0.000 1.093 151 S HN 0.833 nan 8.310 nan 0.000 0.488 152 L N 1.263 122.354 121.223 -0.219 0.000 2.409 152 L HA 0.541 4.881 4.340 -0.001 0.000 0.272 152 L C -0.586 176.222 176.870 -0.103 0.000 0.980 152 L CA -0.319 54.462 54.840 -0.098 0.000 0.826 152 L CB 2.130 44.174 42.059 -0.024 0.000 1.268 152 L HN 0.734 nan 8.230 nan 0.000 0.407 153 Q N 4.866 124.685 119.800 0.032 0.000 2.454 153 Q HA 0.467 4.806 4.340 -0.001 0.000 0.255 153 Q C -1.599 174.371 176.000 -0.050 0.000 1.034 153 Q CA -0.534 55.338 55.803 0.115 0.000 0.736 153 Q CB 1.211 30.118 28.738 0.281 0.000 1.210 153 Q HN 0.603 nan 8.270 nan 0.000 0.500 154 L N 3.133 124.259 121.223 -0.162 0.000 2.265 154 L HA 0.477 4.817 4.340 -0.001 0.000 0.288 154 L C -0.527 176.292 176.870 -0.085 0.000 1.058 154 L CA -0.794 53.813 54.840 -0.387 0.000 0.809 154 L CB 1.112 42.727 42.059 -0.739 0.000 1.179 154 L HN 0.595 nan 8.230 nan 0.000 0.429 155 c N 3.002 121.632 118.600 0.051 0.000 2.264 155 c HA 0.537 5.106 4.570 -0.001 0.000 0.324 155 c C 1.193 175.377 174.090 0.156 0.000 1.267 155 c CA -0.995 55.395 56.329 0.103 0.000 1.618 155 c CB 0.322 42.878 42.510 0.077 0.000 2.278 155 c HN 0.951 nan 8.230 nan 0.000 0.499 156 G N 2.301 111.167 108.800 0.109 0.000 2.664 156 G HA2 0.453 4.413 3.960 -0.001 0.000 0.242 156 G HA3 0.453 4.413 3.960 -0.001 0.000 0.242 156 G C 0.487 175.404 174.900 0.029 0.000 1.225 156 G CA 0.254 45.402 45.100 0.081 0.000 0.849 156 G HN 1.198 nan 8.290 nan 0.000 0.581 171 G N 1.653 110.490 108.800 0.060 0.000 2.788 171 G HA2 1.023 4.983 3.960 -0.001 0.000 0.293 171 G HA3 1.023 4.983 3.960 -0.001 0.000 0.293 171 G C -0.360 174.645 174.900 0.175 0.000 1.392 171 G CA 0.050 45.197 45.100 0.077 0.000 0.810 171 G HN 1.645 nan 8.290 nan 0.000 0.508 172 G N -1.617 107.226 108.800 0.072 0.000 2.317 172 G HA2 0.566 4.526 3.960 -0.001 0.000 0.293 172 G HA3 0.566 4.526 3.960 -0.001 0.000 0.293 172 G C -1.425 173.476 174.900 0.002 0.000 1.287 172 G CA 0.128 45.239 45.100 0.019 0.000 0.850 172 G HN 1.294 nan 8.290 nan 0.000 0.515 173 S N -0.204 115.498 115.700 0.004 0.000 2.571 173 S HA 0.602 5.071 4.470 -0.001 0.000 0.284 173 S C -0.481 174.135 174.600 0.026 0.000 1.128 173 S CA -0.481 57.737 58.200 0.030 0.000 0.970 173 S CB 1.621 64.865 63.200 0.075 0.000 1.039 173 S HN 0.788 nan 8.310 nan 0.000 0.485 174 M N 5.072 124.681 119.600 0.015 0.000 2.047 174 M HA 0.451 4.931 4.480 -0.001 0.000 0.342 174 M C -1.426 174.899 176.300 0.042 0.000 1.058 174 M CA -0.643 54.666 55.300 0.017 0.000 0.991 174 M CB 0.054 32.636 32.600 -0.030 0.000 1.474 174 M HN 0.455 nan 8.290 nan 0.000 0.419 175 I N 6.677 127.275 120.570 0.046 0.000 2.308 175 I HA 0.190 4.359 4.170 -0.001 0.000 0.293 175 I C -0.274 175.833 176.117 -0.016 0.000 1.078 175 I CA -0.319 60.965 61.300 -0.027 0.000 1.292 175 I CB -0.170 37.783 38.000 -0.077 0.000 1.423 175 I HN 0.662 nan 8.210 nan 0.000 0.493 176 I N 5.103 125.681 120.570 0.013 0.000 2.352 176 I HA 0.400 4.570 4.170 -0.001 0.000 0.290 176 I C 1.196 177.324 176.117 0.019 0.000 1.036 176 I CA 0.403 61.782 61.300 0.132 0.000 1.336 176 I CB 1.031 39.125 38.000 0.158 0.000 1.407 176 I HN 0.836 nan 8.210 nan 0.000 0.497 177 G N 3.463 112.331 108.800 0.114 0.000 2.132 177 G HA2 0.071 4.031 3.960 -0.001 0.000 0.234 177 G HA3 0.071 4.031 3.960 -0.001 0.000 0.234 177 G C 0.248 175.102 174.900 -0.076 0.000 0.989 177 G CA -0.170 44.973 45.100 0.072 0.000 0.676 177 G HN 1.312 nan 8.290 nan 0.000 0.522 178 G N -1.374 107.256 108.800 -0.283 0.000 2.325 178 G HA2 0.584 4.543 3.960 -0.001 0.000 0.295 178 G HA3 0.584 4.543 3.960 -0.001 0.000 0.295 178 G C -1.617 173.082 174.900 -0.336 0.000 1.274 178 G CA -0.307 44.577 45.100 -0.360 0.000 0.857 178 G HN 0.861 nan 8.290 nan 0.000 0.499 179 I N 0.821 121.296 120.570 -0.158 0.000 2.499 179 I HA 0.328 4.497 4.170 -0.001 0.000 0.288 179 I C -1.410 174.677 176.117 -0.050 0.000 1.048 179 I CA -0.624 60.677 61.300 0.001 0.000 1.062 179 I CB 2.284 40.341 38.000 0.094 0.000 1.238 179 I HN 0.365 nan 8.210 nan 0.000 0.426 180 D N 4.958 125.395 120.400 0.061 0.000 2.313 180 D HA 0.182 4.822 4.640 -0.001 0.000 0.239 180 D C 0.960 177.182 176.300 -0.130 0.000 1.142 180 D CA -0.030 53.977 54.000 0.012 0.000 0.847 180 D CB 0.765 41.626 40.800 0.101 0.000 1.082 180 D HN 0.420 nan 8.370 nan 0.000 0.480 181 H N 1.677 120.769 119.070 0.036 0.000 2.546 181 H HA -0.060 4.495 4.556 -0.001 0.000 0.277 181 H C 1.866 176.912 175.328 -0.470 0.000 1.004 181 H CA 0.920 56.834 56.048 -0.223 0.000 1.231 181 H CB 0.068 29.750 29.762 -0.134 0.000 1.382 181 H HN 0.419 nan 8.280 nan 0.000 0.580 182 S N 0.657 116.258 115.700 -0.166 0.000 2.453 182 S HA -0.033 4.437 4.470 -0.001 0.000 0.231 182 S C 1.865 176.340 174.600 -0.209 0.000 1.005 182 S CA 0.342 58.443 58.200 -0.166 0.000 0.949 182 S CB -0.506 62.650 63.200 -0.073 0.000 0.774 182 S HN 0.310 nan 8.310 nan 0.000 0.510 183 L N 0.491 121.539 121.223 -0.291 0.000 2.591 183 L HA 0.316 4.655 4.340 -0.001 0.000 0.228 183 L C 0.353 177.095 176.870 -0.214 0.000 1.133 183 L CA -0.251 54.423 54.840 -0.277 0.000 0.880 183 L CB -0.479 41.350 42.059 -0.384 0.000 1.033 183 L HN 0.590 nan 8.230 nan 0.000 0.450 184 Y N -2.339 117.792 120.300 -0.282 0.000 2.588 184 Y HA 0.661 5.211 4.550 -0.001 0.000 0.343 184 Y C -0.478 175.412 175.900 -0.017 0.000 1.065 184 Y CA -1.481 56.554 58.100 -0.108 0.000 1.038 184 Y CB 1.102 39.505 38.460 -0.094 0.000 1.297 184 Y HN -0.096 nan 8.280 nan 0.000 0.467 185 T N -0.039 114.629 114.554 0.190 0.000 2.841 185 T HA 0.777 5.126 4.350 -0.001 0.000 0.283 185 T C 0.279 175.112 174.700 0.222 0.000 1.000 185 T CA -0.120 62.041 62.100 0.102 0.000 0.977 185 T CB 0.930 69.840 68.868 0.070 0.000 0.979 185 T HN 2.275 nan 8.240 nan 0.000 0.446 186 G N 2.446 111.345 108.800 0.165 0.000 2.527 186 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.227 186 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.227 186 G C -0.354 174.697 174.900 0.252 0.000 1.291 186 G CA -0.433 44.776 45.100 0.182 0.000 0.904 186 G HN 1.259 nan 8.290 nan 0.000 0.577 187 S N -0.084 115.735 115.700 0.198 0.000 2.541 187 S HA 0.641 5.110 4.470 -0.001 0.000 0.283 187 S C 0.569 175.160 174.600 -0.015 0.000 1.196 187 S CA -0.557 57.686 58.200 0.071 0.000 1.062 187 S CB 1.437 64.614 63.200 -0.038 0.000 1.009 187 S HN 0.654 nan 8.310 nan 0.000 0.502 188 L N 2.180 123.248 121.223 -0.257 0.000 2.426 188 L HA 0.244 4.583 4.340 -0.001 0.000 0.271 188 L C -0.898 175.538 176.870 -0.724 0.000 1.169 188 L CA 0.156 54.693 54.840 -0.505 0.000 0.836 188 L CB 0.352 42.002 42.059 -0.681 0.000 1.112 188 L HN 0.656 nan 8.230 nan 0.000 0.465 189 W N 2.560 123.368 121.300 -0.820 0.000 2.683 189 W HA 0.417 5.077 4.660 -0.001 0.000 0.329 189 W C -0.924 174.910 176.519 -1.141 0.000 1.037 189 W CA -0.295 56.422 57.345 -1.047 0.000 1.232 189 W CB 1.015 29.595 29.460 -1.466 0.000 1.390 189 W HN 0.182 nan 8.180 nan 0.000 0.465 190 Y N 1.863 121.975 120.300 -0.313 0.000 2.330 190 Y HA 0.493 5.043 4.550 -0.001 0.000 0.336 190 Y C 0.717 176.798 175.900 0.302 0.000 1.036 190 Y CA -0.622 57.457 58.100 -0.036 0.000 1.125 190 Y CB 1.853 40.274 38.460 -0.066 0.000 1.194 190 Y HN 0.143 nan 8.280 nan 0.000 0.469 191 T N 5.207 120.100 114.554 0.565 0.000 2.859 191 T HA 0.480 4.829 4.350 -0.001 0.000 0.281 191 T C -2.797 172.082 174.700 0.298 0.000 1.005 191 T CA -2.658 59.733 62.100 0.485 0.000 1.025 191 T CB 0.903 70.027 68.868 0.427 0.000 0.977 191 T HN 0.258 nan 8.240 nan 0.000 0.458 192 P HA 0.293 nan 4.420 nan 0.000 0.271 192 P C -0.475 176.930 177.300 0.175 0.000 1.216 192 P CA -0.252 62.950 63.100 0.169 0.000 0.776 192 P CB 0.263 32.043 31.700 0.135 0.000 0.881 193 I N 3.450 124.124 120.570 0.173 0.000 2.436 193 I HA 0.107 4.277 4.170 -0.001 0.000 0.289 193 I C 2.045 178.260 176.117 0.163 0.000 1.083 193 I CA 0.032 61.457 61.300 0.208 0.000 1.372 193 I CB 0.466 38.616 38.000 0.251 0.000 1.408 193 I HN 0.452 nan 8.210 nan 0.000 0.516 194 R N 5.683 126.296 120.500 0.188 0.000 2.070 194 R HA 0.014 4.354 4.340 -0.001 0.000 0.232 194 R C 0.848 177.215 176.300 0.113 0.000 1.138 194 R CA 1.334 57.525 56.100 0.152 0.000 0.936 194 R CB 0.275 30.686 30.300 0.183 0.000 0.839 194 R HN 0.573 nan 8.270 nan 0.000 0.429 195 R N 0.041 120.645 120.500 0.173 0.000 2.725 195 R HA 0.148 4.488 4.340 -0.001 0.000 0.277 195 R C -1.351 175.040 176.300 0.152 0.000 0.987 195 R CA -0.497 55.642 56.100 0.065 0.000 0.901 195 R CB 1.831 32.055 30.300 -0.126 0.000 1.207 195 R HN 0.110 nan 8.270 nan 0.000 0.463 196 E N 4.408 124.528 120.200 -0.134 0.000 1.802 196 E HA 0.036 4.386 4.350 -0.001 0.000 0.265 196 E C -0.222 176.293 176.600 -0.142 0.000 1.168 196 E CA 0.019 56.065 56.400 -0.589 0.000 1.033 196 E CB 0.239 29.274 29.700 -1.108 0.000 1.095 196 E HN 0.468 nan 8.360 nan 0.000 0.436 197 W N 1.695 122.939 121.300 -0.093 0.000 4.559 197 W HA 0.171 4.831 4.660 -0.001 0.000 0.172 197 W C -0.206 176.306 176.519 -0.012 0.000 3.305 197 W CA -0.265 57.080 57.345 -0.000 0.000 1.529 197 W CB -0.603 28.848 29.460 -0.015 0.000 1.951 197 W HN 0.037 nan 8.180 nan 0.000 0.514 198 Y N 0.809 120.792 120.300 -0.529 0.000 2.260 198 Y HA 0.236 4.785 4.550 -0.001 0.000 0.339 198 Y C -0.064 175.751 175.900 -0.141 0.000 1.317 198 Y CA -0.117 57.723 58.100 -0.432 0.000 1.514 198 Y CB -0.019 38.027 38.460 -0.691 0.000 1.382 198 Y HN -0.161 nan 8.280 nan 0.000 0.581 199 Y N 0.883 121.371 120.300 0.314 0.000 2.636 199 Y HA 0.126 4.676 4.550 -0.001 0.000 0.341 199 Y C 0.355 176.408 175.900 0.255 0.000 1.169 199 Y CA -0.270 58.040 58.100 0.350 0.000 1.498 199 Y CB -0.213 38.488 38.460 0.402 0.000 1.362 199 Y HN 0.394 nan 8.280 nan 0.000 0.494 200 E N 3.092 123.508 120.200 0.360 0.000 2.227 200 E HA 0.474 4.823 4.350 -0.001 0.000 0.282 200 E C -0.789 175.972 176.600 0.269 0.000 1.015 200 E CA -0.510 56.070 56.400 0.299 0.000 0.823 200 E CB 1.092 31.058 29.700 0.444 0.000 1.081 200 E HN 0.463 nan 8.360 nan 0.000 0.396 201 V N 1.361 121.401 119.914 0.209 0.000 3.155 201 V HA 0.643 4.763 4.120 -0.001 0.000 0.313 201 V C -0.423 175.752 176.094 0.135 0.000 1.162 201 V CA -0.969 61.434 62.300 0.172 0.000 1.048 201 V CB 1.728 33.648 31.823 0.161 0.000 1.092 201 V HN 0.574 nan 8.190 nan 0.000 0.447 202 I N 1.579 122.210 120.570 0.101 0.000 2.410 202 I HA 0.475 4.645 4.170 -0.001 0.000 0.286 202 I C -0.762 175.375 176.117 0.033 0.000 1.009 202 I CA -0.374 60.977 61.300 0.086 0.000 1.111 202 I CB 1.725 39.781 38.000 0.094 0.000 1.262 202 I HN 0.504 nan 8.210 nan 0.000 0.443 203 I N 6.924 127.520 120.570 0.043 0.000 2.352 203 I HA 0.091 4.261 4.170 -0.001 0.000 0.290 203 I C 1.177 177.342 176.117 0.080 0.000 1.036 203 I CA -0.179 61.118 61.300 -0.005 0.000 1.336 203 I CB 1.367 39.349 38.000 -0.030 0.000 1.407 203 I HN 0.496 nan 8.210 nan 0.000 0.497 204 V N 2.716 122.643 119.914 0.022 0.000 3.661 204 V HA 0.420 4.539 4.120 -0.001 0.000 0.271 204 V C 0.605 176.730 176.094 0.052 0.000 1.315 204 V CA 0.079 62.419 62.300 0.066 0.000 1.072 204 V CB -0.123 31.711 31.823 0.018 0.000 0.830 204 V HN 0.837 nan 8.190 nan 0.000 0.443 205 R N -0.506 119.956 120.500 -0.064 0.000 2.604 205 R HA 0.679 5.018 4.340 -0.001 0.000 0.261 205 R C -2.277 173.826 176.300 -0.329 0.000 1.080 205 R CA -0.346 55.633 56.100 -0.202 0.000 0.917 205 R CB 2.613 32.600 30.300 -0.521 0.000 1.252 205 R HN 0.072 nan 8.270 nan 0.000 0.456 206 V N 2.649 122.281 119.914 -0.470 0.000 2.531 206 V HA 0.450 4.570 4.120 -0.001 0.000 0.301 206 V C -0.769 175.208 176.094 -0.195 0.000 1.034 206 V CA -0.778 61.279 62.300 -0.405 0.000 0.865 206 V CB 1.820 33.232 31.823 -0.686 0.000 0.995 206 V HN 0.742 nan 8.190 nan 0.000 0.424 207 E N 4.645 124.786 120.200 -0.099 0.000 2.176 207 E HA 0.538 4.888 4.350 -0.001 0.000 0.267 207 E C -1.177 175.388 176.600 -0.059 0.000 0.893 207 E CA -0.758 55.607 56.400 -0.058 0.000 0.761 207 E CB 2.243 31.945 29.700 0.004 0.000 1.133 207 E HN 0.443 nan 8.360 nan 0.000 0.409 208 I N 3.364 123.901 120.570 -0.055 0.000 2.304 208 I HA 0.119 4.288 4.170 -0.001 0.000 0.291 208 I C 0.458 176.568 176.117 -0.012 0.000 1.018 208 I CA -0.525 60.750 61.300 -0.042 0.000 1.260 208 I CB 0.262 38.228 38.000 -0.056 0.000 1.390 208 I HN 0.665 nan 8.210 nan 0.000 0.475 209 N N 5.328 124.038 118.700 0.016 0.000 2.714 209 N HA -0.211 4.529 4.740 -0.001 0.000 0.252 209 N C 1.037 176.558 175.510 0.019 0.000 1.014 209 N CA 1.200 54.269 53.050 0.033 0.000 0.735 209 N CB -0.790 37.719 38.487 0.036 0.000 0.924 209 N HN 1.103 nan 8.380 nan 0.000 0.540 210 G N -1.005 107.803 108.800 0.014 0.000 2.168 210 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.257 210 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.257 210 G C -0.264 174.633 174.900 -0.006 0.000 0.997 210 G CA 0.723 45.830 45.100 0.012 0.000 0.708 210 G HN 0.641 nan 8.290 nan 0.000 0.520 211 Q N 0.108 119.897 119.800 -0.018 0.000 2.331 211 Q HA 0.373 4.713 4.340 -0.001 0.000 0.267 211 Q C -0.821 175.150 176.000 -0.048 0.000 1.006 211 Q CA -0.940 54.843 55.803 -0.032 0.000 0.818 211 Q CB 1.780 30.502 28.738 -0.027 0.000 1.276 211 Q HN 0.275 nan 8.270 nan 0.000 0.450 212 D N 1.919 122.281 120.400 -0.063 0.000 2.443 212 D HA -0.027 4.613 4.640 -0.001 0.000 0.239 212 D C 0.589 176.865 176.300 -0.039 0.000 1.136 212 D CA 0.358 54.314 54.000 -0.073 0.000 0.879 212 D CB 0.965 41.710 40.800 -0.092 0.000 1.195 212 D HN 0.529 nan 8.370 nan 0.000 0.443 213 L N 2.645 123.862 121.223 -0.011 0.000 2.599 213 L HA 0.024 4.364 4.340 -0.001 0.000 0.230 213 L C 1.335 178.226 176.870 0.036 0.000 1.141 213 L CA 0.194 55.049 54.840 0.025 0.000 0.877 213 L CB -0.307 41.800 42.059 0.081 0.000 1.009 213 L HN 0.607 nan 8.230 nan 0.000 0.447 214 K N -1.208 119.206 120.400 0.023 0.000 3.274 214 K HA -0.221 4.098 4.320 -0.001 0.000 0.305 214 K C 0.208 176.796 176.600 -0.020 0.000 1.225 214 K CA 0.956 57.238 56.287 -0.008 0.000 0.904 214 K CB -1.313 31.171 32.500 -0.026 0.000 1.227 214 K HN 0.291 nan 8.250 nan 0.000 0.453 215 M N 0.842 120.445 119.600 0.005 0.000 2.228 215 M HA 0.064 4.544 4.480 -0.001 0.000 0.326 215 M C 0.465 176.610 176.300 -0.259 0.000 1.122 215 M CA -0.376 54.842 55.300 -0.138 0.000 1.161 215 M CB 0.454 32.933 32.600 -0.201 0.000 1.437 215 M HN -0.022 nan 8.290 nan 0.000 0.465 216 D N 1.190 121.420 120.400 -0.284 0.000 2.450 216 D HA -0.003 4.636 4.640 -0.001 0.000 0.247 216 D C 0.983 176.986 176.300 -0.494 0.000 1.162 216 D CA -0.302 53.533 54.000 -0.276 0.000 0.879 216 D CB 0.875 41.557 40.800 -0.198 0.000 1.163 216 D HN 0.762 nan 8.370 nan 0.000 0.472 217 c N 3.652 122.047 118.600 -0.341 0.000 2.437 217 c HA 0.050 4.620 4.570 -0.001 0.000 0.283 217 c C 2.169 176.152 174.090 -0.179 0.000 1.424 217 c CA -0.146 56.005 56.329 -0.296 0.000 1.782 217 c CB -0.681 41.865 42.510 0.060 0.000 1.833 217 c HN 0.666 nan 8.230 nan 0.000 0.532 218 K N 0.817 121.137 120.400 -0.133 0.000 2.280 218 K HA -0.112 4.207 4.320 -0.001 0.000 0.202 218 K C 2.092 178.667 176.600 -0.042 0.000 1.047 218 K CA 1.266 57.541 56.287 -0.020 0.000 0.942 218 K CB -0.066 32.437 32.500 0.007 0.000 0.739 218 K HN 0.560 nan 8.250 nan 0.000 0.457 219 E N -0.329 119.736 120.200 -0.224 0.000 2.107 219 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 219 E C 1.769 178.328 176.600 -0.068 0.000 0.982 219 E CA 1.101 57.362 56.400 -0.232 0.000 0.809 219 E CB -0.222 29.272 29.700 -0.344 0.000 0.756 219 E HN 0.525 nan 8.360 nan 0.000 0.459 220 Y N 1.087 121.402 120.300 0.025 0.000 2.403 220 Y HA -0.061 4.488 4.550 -0.000 0.000 0.291 220 Y C 1.220 177.153 175.900 0.054 0.000 1.143 220 Y CA 0.344 58.461 58.100 0.028 0.000 1.257 220 Y CB 0.114 38.574 38.460 0.001 0.000 0.984 220 Y HN -0.005 nan 8.280 nan 0.000 0.550 221 N N -0.765 118.061 118.700 0.209 0.000 2.467 221 N HA -0.034 4.706 4.740 -0.001 0.000 0.278 221 N C -0.872 174.754 175.510 0.192 0.000 1.306 221 N CA -0.224 52.935 53.050 0.183 0.000 0.905 221 N CB -0.047 38.549 38.487 0.182 0.000 1.236 221 N HN 0.157 nan 8.380 nan 0.000 0.509 222 Y N 2.697 122.984 120.300 -0.023 0.000 2.754 222 Y HA -0.057 4.493 4.550 -0.000 0.000 0.349 222 Y C 1.180 176.949 175.900 -0.219 0.000 1.179 222 Y CA 0.439 58.432 58.100 -0.179 0.000 1.538 222 Y CB -0.404 37.956 38.460 -0.166 0.000 1.200 222 Y HN 0.355 nan 8.280 nan 0.000 0.522 223 D N 1.872 122.039 120.400 -0.388 0.000 3.927 223 D HA -0.253 4.387 4.640 -0.001 0.000 0.204 223 D C -0.733 175.633 176.300 0.110 0.000 1.093 223 D CA 2.354 56.227 54.000 -0.211 0.000 2.340 223 D CB -1.032 39.556 40.800 -0.353 0.000 1.185 223 D HN 0.712 nan 8.370 nan 0.000 0.443 224 K N -1.117 119.308 120.400 0.042 0.000 2.579 224 K HA 0.742 5.061 4.320 -0.001 0.000 0.284 224 K C -1.648 174.973 176.600 0.036 0.000 0.990 224 K CA -0.841 55.504 56.287 0.096 0.000 0.880 224 K CB 1.958 34.493 32.500 0.058 0.000 1.488 224 K HN 0.037 nan 8.250 nan 0.000 0.425 225 S N 1.195 116.936 115.700 0.068 0.000 2.561 225 S HA 0.652 5.122 4.470 -0.001 0.000 0.303 225 S C -0.652 173.976 174.600 0.047 0.000 1.110 225 S CA -0.826 57.400 58.200 0.044 0.000 1.034 225 S CB 0.517 63.761 63.200 0.073 0.000 1.010 225 S HN 0.601 nan 8.310 nan 0.000 0.482 226 I N -0.601 119.978 120.570 0.014 0.000 2.969 226 I HA 0.773 4.943 4.170 -0.001 0.000 0.307 226 I C -1.224 174.965 176.117 0.121 0.000 1.149 226 I CA -1.290 60.049 61.300 0.064 0.000 1.008 226 I CB 1.834 39.801 38.000 -0.054 0.000 1.232 226 I HN 0.257 nan 8.210 nan 0.000 0.435 227 V N 2.805 122.853 119.914 0.223 0.000 2.364 227 V HA 0.382 4.502 4.120 -0.001 0.000 0.272 227 V C -0.765 175.483 176.094 0.257 0.000 1.036 227 V CA 0.044 62.490 62.300 0.243 0.000 0.880 227 V CB 0.695 32.667 31.823 0.248 0.000 0.991 227 V HN 0.697 nan 8.190 nan 0.000 0.460 228 D N 3.045 123.546 120.400 0.168 0.000 2.440 228 D HA 0.222 4.862 4.640 -0.001 0.000 0.252 228 D C 1.060 177.410 176.300 0.083 0.000 1.180 228 D CA -0.154 53.917 54.000 0.119 0.000 0.894 228 D CB 2.035 42.874 40.800 0.066 0.000 1.111 228 D HN 0.530 nan 8.370 nan 0.000 0.544 229 S N 1.180 116.915 115.700 0.058 0.000 2.515 229 S HA 0.009 4.479 4.470 -0.001 0.000 0.231 229 S C 1.780 176.394 174.600 0.024 0.000 0.987 229 S CA 0.613 58.827 58.200 0.024 0.000 0.936 229 S CB 0.239 63.414 63.200 -0.042 0.000 0.766 229 S HN 0.392 nan 8.310 nan 0.000 0.528 230 G N 0.780 109.578 108.800 -0.003 0.000 2.603 230 G HA2 0.180 4.139 3.960 -0.001 0.000 0.214 230 G HA3 0.180 4.139 3.960 -0.001 0.000 0.214 230 G C 0.399 175.277 174.900 -0.036 0.000 1.140 230 G CA 0.210 45.284 45.100 -0.043 0.000 0.800 230 G HN 0.499 nan 8.290 nan 0.000 0.533 231 T N 0.612 115.161 114.554 -0.008 0.000 2.882 231 T HA 0.389 4.739 4.350 -0.001 0.000 0.287 231 T C 1.327 176.037 174.700 0.016 0.000 0.992 231 T CA -0.196 61.898 62.100 -0.009 0.000 1.076 231 T CB 1.847 70.707 68.868 -0.013 0.000 0.961 231 T HN -0.011 nan 8.240 nan 0.000 0.490 232 T N 2.464 117.021 114.554 0.006 0.000 2.894 232 T HA 0.047 4.397 4.350 -0.001 0.000 0.258 232 T C 0.987 175.695 174.700 0.013 0.000 1.043 232 T CA 0.472 62.583 62.100 0.019 0.000 1.141 232 T CB -0.009 68.860 68.868 0.001 0.000 0.873 232 T HN 0.376 nan 8.240 nan 0.000 0.449 233 N N 1.125 119.818 118.700 -0.012 0.000 2.458 233 N HA 0.418 5.158 4.740 -0.001 0.000 0.271 233 N C -0.847 174.650 175.510 -0.023 0.000 1.210 233 N CA -0.842 52.188 53.050 -0.033 0.000 0.978 233 N CB 0.414 38.863 38.487 -0.065 0.000 1.206 233 N HN 0.072 nan 8.380 nan 0.000 0.536 234 L N 0.897 122.096 121.223 -0.039 0.000 2.315 234 L HA 0.453 4.793 4.340 -0.001 0.000 0.283 234 L C 0.323 177.168 176.870 -0.042 0.000 1.089 234 L CA -0.154 54.668 54.840 -0.031 0.000 0.833 234 L CB -0.478 41.557 42.059 -0.041 0.000 1.170 234 L HN 0.568 nan 8.230 nan 0.000 0.442 235 R N 6.542 127.022 120.500 -0.033 0.000 2.215 235 R HA 0.616 4.955 4.340 -0.001 0.000 0.337 235 R C -1.072 175.222 176.300 -0.010 0.000 1.010 235 R CA -0.350 55.722 56.100 -0.046 0.000 0.871 235 R CB -0.259 30.003 30.300 -0.064 0.000 1.134 235 R HN 0.754 nan 8.270 nan 0.000 0.477 236 L N 3.914 125.159 121.223 0.037 0.000 2.325 236 L HA 0.487 4.827 4.340 -0.001 0.000 0.279 236 L C -2.143 174.791 176.870 0.107 0.000 1.054 236 L CA -2.355 52.550 54.840 0.109 0.000 0.804 236 L CB 2.237 44.422 42.059 0.211 0.000 1.200 236 L HN 0.406 nan 8.230 nan 0.000 0.436 237 P HA 0.033 nan 4.420 nan 0.000 0.268 237 P C 0.557 177.964 177.300 0.178 0.000 1.208 237 P CA 0.102 63.285 63.100 0.139 0.000 0.777 237 P CB 0.553 32.381 31.700 0.213 0.000 0.875 238 K N 2.396 122.886 120.400 0.151 0.000 2.015 238 K HA -0.287 4.033 4.320 -0.001 0.000 0.216 238 K C 2.295 179.011 176.600 0.194 0.000 1.052 238 K CA 3.162 59.550 56.287 0.169 0.000 0.937 238 K CB -2.213 30.359 32.500 0.120 0.000 0.719 238 K HN 0.527 nan 8.250 nan 0.000 0.446 239 K N 0.407 120.878 120.400 0.119 0.000 2.063 239 K HA 0.028 4.348 4.320 -0.001 0.000 0.208 239 K C 2.550 179.195 176.600 0.075 0.000 1.048 239 K CA 1.814 58.135 56.287 0.056 0.000 0.928 239 K CB -1.091 31.386 32.500 -0.038 0.000 0.713 239 K HN 0.365 nan 8.250 nan 0.000 0.442 240 V N -0.209 119.777 119.914 0.120 0.000 2.427 240 V HA -0.096 4.023 4.120 -0.001 0.000 0.248 240 V C 2.258 178.449 176.094 0.161 0.000 1.051 240 V CA 1.609 64.005 62.300 0.160 0.000 1.048 240 V CB -0.627 31.340 31.823 0.241 0.000 0.666 240 V HN 0.591 nan 8.190 nan 0.000 0.456 241 F N 1.470 121.454 119.950 0.057 0.000 2.095 241 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 241 F C 2.510 178.337 175.800 0.044 0.000 1.104 241 F CA 1.938 59.971 58.000 0.056 0.000 1.232 241 F CB -0.224 38.815 39.000 0.064 0.000 0.987 241 F HN 0.125 nan 8.300 nan 0.000 0.475 242 E N 0.574 120.781 120.200 0.011 0.000 2.051 242 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 242 E C 2.424 178.927 176.600 -0.161 0.000 0.991 242 E CA 1.296 57.633 56.400 -0.106 0.000 0.799 242 E CB -0.899 28.816 29.700 0.025 0.000 0.748 242 E HN 0.501 nan 8.360 nan 0.000 0.449 243 A N 1.412 124.182 122.820 -0.083 0.000 1.972 243 A HA -0.045 4.275 4.320 -0.001 0.000 0.219 243 A C 2.386 179.901 177.584 -0.114 0.000 1.169 243 A CA 1.863 53.853 52.037 -0.077 0.000 0.635 243 A CB -0.415 18.573 19.000 -0.020 0.000 0.810 243 A HN 0.267 nan 8.150 nan 0.000 0.446 244 A N -0.634 122.107 122.820 -0.132 0.000 1.872 244 A HA 0.072 4.392 4.320 -0.001 0.000 0.214 244 A C 2.221 179.662 177.584 -0.239 0.000 1.187 244 A CA 1.568 53.516 52.037 -0.150 0.000 0.614 244 A CB -0.921 18.016 19.000 -0.105 0.000 0.826 244 A HN 0.331 nan 8.150 nan 0.000 0.442 245 V N 0.539 120.210 119.914 -0.405 0.000 2.255 245 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 245 V C 3.213 179.016 176.094 -0.485 0.000 1.051 245 V CA 2.844 64.830 62.300 -0.524 0.000 1.018 245 V CB -1.213 30.153 31.823 -0.762 0.000 0.641 245 V HN 0.731 nan 8.190 nan 0.000 0.445 246 K N -0.721 119.460 120.400 -0.365 0.000 2.113 246 K HA -0.270 4.050 4.320 -0.001 0.000 0.208 246 K C 2.376 178.835 176.600 -0.235 0.000 1.047 246 K CA 2.224 58.343 56.287 -0.281 0.000 0.928 246 K CB -1.208 31.180 32.500 -0.187 0.000 0.716 246 K HN 0.470 nan 8.250 nan 0.000 0.446 247 S N -0.358 115.222 115.700 -0.199 0.000 2.395 247 S HA 0.027 4.497 4.470 -0.001 0.000 0.225 247 S C 2.042 176.554 174.600 -0.146 0.000 1.027 247 S CA 0.923 59.037 58.200 -0.144 0.000 0.965 247 S CB -0.338 62.797 63.200 -0.107 0.000 0.812 247 S HN 0.517 nan 8.310 nan 0.000 0.482 248 I N 1.178 121.636 120.570 -0.186 0.000 2.315 248 I HA -0.127 4.042 4.170 -0.001 0.000 0.248 248 I C 2.455 178.432 176.117 -0.234 0.000 1.117 248 I CA 1.029 62.247 61.300 -0.137 0.000 1.404 248 I CB -0.257 37.700 38.000 -0.072 0.000 1.071 248 I HN 0.189 nan 8.210 nan 0.000 0.419 249 K N 1.083 121.208 120.400 -0.458 0.000 2.103 249 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 249 K C 2.295 178.771 176.600 -0.207 0.000 1.048 249 K CA 1.523 57.530 56.287 -0.467 0.000 0.930 249 K CB -0.277 31.870 32.500 -0.587 0.000 0.716 249 K HN 0.332 nan 8.250 nan 0.000 0.444 250 A N 1.432 124.149 122.820 -0.172 0.000 1.902 250 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 250 A C 2.330 179.868 177.584 -0.077 0.000 1.181 250 A CA 1.844 53.817 52.037 -0.106 0.000 0.623 250 A CB -0.559 18.383 19.000 -0.096 0.000 0.818 250 A HN 0.340 nan 8.150 nan 0.000 0.443 251 A N -0.012 122.766 122.820 -0.071 0.000 2.014 251 A HA 0.100 4.419 4.320 -0.001 0.000 0.218 251 A C 1.720 179.260 177.584 -0.073 0.000 1.163 251 A CA 1.444 53.451 52.037 -0.050 0.000 0.652 251 A CB -0.537 18.453 19.000 -0.016 0.000 0.808 251 A HN 0.955 nan 8.150 nan 0.000 0.449 252 S N -0.734 114.921 115.700 -0.076 0.000 2.694 252 S HA 0.409 4.878 4.470 -0.001 0.000 0.211 252 S C 0.286 174.893 174.600 0.012 0.000 1.328 252 S CA 0.002 58.155 58.200 -0.079 0.000 1.236 252 S CB 0.532 63.694 63.200 -0.063 0.000 1.121 252 S HN 0.151 nan 8.310 nan 0.000 0.517 253 S N 1.053 116.734 115.700 -0.032 0.000 2.556 253 S HA 0.058 4.528 4.470 -0.001 0.000 0.216 253 S C 1.566 176.135 174.600 -0.053 0.000 0.970 253 S CA -0.009 58.174 58.200 -0.028 0.000 0.912 253 S CB -0.007 63.172 63.200 -0.036 0.000 0.790 253 S HN 0.721 nan 8.310 nan 0.000 0.504 254 T N 2.065 116.577 114.554 -0.070 0.000 2.867 254 T HA 0.061 4.410 4.350 -0.001 0.000 0.268 254 T C 0.723 175.353 174.700 -0.117 0.000 1.057 254 T CA 0.981 63.031 62.100 -0.084 0.000 1.136 254 T CB 0.114 68.930 68.868 -0.087 0.000 0.874 254 T HN 0.331 nan 8.240 nan 0.000 0.466 255 E N 0.393 120.504 120.200 -0.148 0.000 2.339 255 E HA 0.647 4.997 4.350 -0.001 0.000 0.262 255 E C -0.361 175.945 176.600 -0.491 0.000 0.934 255 E CA -0.636 55.566 56.400 -0.328 0.000 0.802 255 E CB 1.586 31.066 29.700 -0.368 0.000 1.275 255 E HN 0.143 nan 8.360 nan 0.000 0.427 256 K N 1.172 121.122 120.400 -0.750 0.000 2.259 256 K HA 0.706 5.026 4.320 -0.001 0.000 0.252 256 K C -1.083 174.955 176.600 -0.938 0.000 0.936 256 K CA -0.550 55.385 56.287 -0.587 0.000 0.810 256 K CB 0.913 nan 32.500 nan 0.000 1.143 256 K HN 0.388 nan 8.250 nan 0.000 0.427 257 F N 1.679 121.650 119.950 0.035 0.000 2.601 257 F HA 0.552 5.078 4.527 -0.001 0.000 0.309 257 F C -1.936 173.875 175.800 0.018 0.000 1.089 257 F CA -2.135 55.809 58.000 -0.094 0.000 0.940 257 F CB 2.280 41.119 39.000 -0.268 0.000 1.273 257 F HN 0.440 nan 8.300 nan 0.000 0.450 258 P HA 0.091 nan 4.420 nan 0.000 0.269 258 P C 0.008 177.450 177.300 0.237 0.000 1.215 258 P CA -0.063 63.127 63.100 0.151 0.000 0.780 258 P CB 1.095 32.855 31.700 0.100 0.000 0.898 259 D N 1.586 122.132 120.400 0.243 0.000 2.218 259 D HA -0.101 4.538 4.640 -0.001 0.000 0.204 259 D C 1.919 178.387 176.300 0.280 0.000 0.976 259 D CA 1.641 55.823 54.000 0.303 0.000 0.853 259 D CB -0.283 40.640 40.800 0.205 0.000 0.939 259 D HN 0.632 nan 8.370 nan 0.000 0.481 260 G N 0.226 109.146 108.800 0.200 0.000 2.511 260 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 260 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 260 G C 1.349 176.345 174.900 0.159 0.000 1.133 260 G CA -0.127 45.075 45.100 0.170 0.000 0.792 260 G HN 0.204 nan 8.290 nan 0.000 0.539 261 F N 0.924 120.842 119.950 -0.052 0.000 2.095 261 F HA -0.087 4.439 4.527 -0.001 0.000 0.298 261 F C 2.146 177.843 175.800 -0.171 0.000 1.104 261 F CA 1.302 59.182 58.000 -0.200 0.000 1.232 261 F CB -0.367 38.371 39.000 -0.436 0.000 0.987 261 F HN 0.251 nan 8.300 nan 0.000 0.475 262 W N 0.335 121.506 121.300 -0.216 0.000 2.465 262 W HA -0.014 4.645 4.660 -0.000 0.000 0.268 262 W C 1.845 178.429 176.519 0.109 0.000 1.242 262 W CA 0.377 57.509 57.345 -0.354 0.000 1.248 262 W CB -0.620 28.660 29.460 -0.300 0.000 1.118 262 W HN -0.004 nan 8.180 nan 0.000 0.587 263 L N 0.459 121.857 121.223 0.292 0.000 2.591 263 L HA 0.275 4.614 4.340 -0.001 0.000 0.228 263 L C 1.693 178.650 176.870 0.145 0.000 1.133 263 L CA 0.635 55.633 54.840 0.264 0.000 0.880 263 L CB -0.739 41.446 42.059 0.210 0.000 1.033 263 L HN 0.210 nan 8.230 nan 0.000 0.450 264 G N 0.538 109.398 108.800 0.100 0.000 2.198 264 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.257 264 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.257 264 G C 0.442 175.379 174.900 0.062 0.000 1.042 264 G CA 0.366 45.499 45.100 0.055 0.000 0.791 264 G HN 0.545 nan 8.290 nan 0.000 0.502 265 E N -0.941 119.308 120.200 0.082 0.000 2.562 265 E HA 0.449 4.798 4.350 -0.001 0.000 0.214 265 E C 1.123 177.785 176.600 0.104 0.000 0.979 265 E CA 0.870 57.323 56.400 0.087 0.000 1.002 265 E CB 0.511 30.265 29.700 0.089 0.000 1.048 265 E HN 0.983 nan 8.360 nan 0.000 0.488 266 Q N 0.385 120.271 119.800 0.143 0.000 2.693 266 Q HA 0.718 5.058 4.340 -0.001 0.000 0.306 266 Q C -1.351 174.805 176.000 0.259 0.000 0.969 266 Q CA -0.665 55.241 55.803 0.172 0.000 0.757 266 Q CB 1.254 30.092 28.738 0.167 0.000 1.494 266 Q HN 0.070 nan 8.270 nan 0.000 0.459 267 L N -0.807 120.535 121.223 0.198 0.000 2.230 267 L HA 0.938 5.278 4.340 -0.001 0.000 0.255 267 L C -0.347 176.534 176.870 0.018 0.000 1.039 267 L CA -1.264 53.693 54.840 0.195 0.000 0.846 267 L CB 2.208 44.340 42.059 0.123 0.000 1.419 267 L HN 0.591 nan 8.230 nan 0.000 0.435 281 P HA 0.390 nan 4.420 nan 0.000 0.278 281 P C -0.655 176.826 177.300 0.301 0.000 1.238 281 P CA -0.379 62.869 63.100 0.245 0.000 0.794 281 P CB 1.377 33.169 31.700 0.154 0.000 0.955 282 V N 0.747 120.783 119.914 0.202 0.000 2.924 282 V HA 0.358 4.477 4.120 -0.001 0.000 0.305 282 V C 0.187 176.339 176.094 0.096 0.000 1.073 282 V CA -0.345 62.066 62.300 0.185 0.000 1.098 282 V CB 0.014 31.917 31.823 0.134 0.000 1.000 282 V HN 0.315 nan 8.190 nan 0.000 0.484 283 I N 3.048 123.655 120.570 0.062 0.000 2.389 283 I HA 0.416 4.585 4.170 -0.001 0.000 0.288 283 I C 0.127 176.220 176.117 -0.040 0.000 0.999 283 I CA -0.023 61.254 61.300 -0.039 0.000 1.129 283 I CB 1.819 39.734 38.000 -0.142 0.000 1.288 283 I HN 0.694 nan 8.210 nan 0.000 0.444 284 S N 6.936 122.590 115.700 -0.076 0.000 2.451 284 S HA 0.621 5.091 4.470 -0.001 0.000 0.301 284 S C -0.397 174.095 174.600 -0.181 0.000 1.116 284 S CA -0.573 57.542 58.200 -0.141 0.000 1.093 284 S CB 1.142 64.251 63.200 -0.150 0.000 1.017 284 S HN 0.357 nan 8.310 nan 0.000 0.482 285 L N 3.833 124.891 121.223 -0.276 0.000 2.298 285 L HA 0.449 4.788 4.340 -0.001 0.000 0.284 285 L C -1.261 175.356 176.870 -0.422 0.000 1.013 285 L CA -0.733 53.925 54.840 -0.303 0.000 0.824 285 L CB 0.731 42.601 42.059 -0.314 0.000 1.221 285 L HN 0.625 nan 8.230 nan 0.000 0.418 286 Y N 4.252 124.297 120.300 -0.424 0.000 2.336 286 Y HA 0.407 4.957 4.550 -0.000 0.000 0.335 286 Y C 0.199 175.819 175.900 -0.468 0.000 1.046 286 Y CA -0.090 57.735 58.100 -0.459 0.000 1.198 286 Y CB 0.781 39.011 38.460 -0.383 0.000 1.182 286 Y HN 0.354 nan 8.280 nan 0.000 0.502 287 L N 4.172 125.035 121.223 -0.600 0.000 2.330 287 L HA 0.486 4.826 4.340 -0.001 0.000 0.271 287 L C 0.074 176.702 176.870 -0.404 0.000 1.013 287 L CA -1.140 53.364 54.840 -0.559 0.000 0.816 287 L CB 1.695 43.267 42.059 -0.812 0.000 1.287 287 L HN 0.580 nan 8.230 nan 0.000 0.435 288 M N 1.373 120.894 119.600 -0.131 0.000 2.248 288 M HA 0.186 4.666 4.480 -0.001 0.000 0.345 288 M C 0.419 176.810 176.300 0.152 0.000 1.243 288 M CA 0.321 55.636 55.300 0.026 0.000 1.090 288 M CB 0.690 33.333 32.600 0.070 0.000 1.683 288 M HN 0.756 nan 8.290 nan 0.000 0.450 289 G N 3.246 112.192 108.800 0.242 0.000 2.535 289 G HA2 0.237 4.197 3.960 -0.001 0.000 0.303 289 G HA3 0.237 4.197 3.960 -0.001 0.000 0.303 289 G C 0.047 175.123 174.900 0.293 0.000 1.237 289 G CA -0.448 44.900 45.100 0.414 0.000 0.986 289 G HN 0.892 nan 8.290 nan 0.000 0.494 290 E N -1.611 118.757 120.200 0.280 0.000 2.347 290 E HA 0.010 4.360 4.350 -0.001 0.000 0.196 290 E C 0.324 177.002 176.600 0.129 0.000 1.008 290 E CA 0.335 56.839 56.400 0.174 0.000 0.852 290 E CB 0.229 30.005 29.700 0.126 0.000 0.783 290 E HN 0.067 nan 8.360 nan 0.000 0.505 291 V N 1.417 121.420 119.914 0.149 0.000 2.715 291 V HA 0.101 4.221 4.120 -0.001 0.000 0.310 291 V C 0.140 176.300 176.094 0.110 0.000 1.054 291 V CA -0.945 61.423 62.300 0.113 0.000 0.928 291 V CB 1.977 33.865 31.823 0.110 0.000 1.007 291 V HN 0.036 nan 8.190 nan 0.000 0.437 292 T N 4.458 119.061 114.554 0.082 0.000 2.849 292 T HA 0.001 4.350 4.350 -0.001 0.000 0.289 292 T C 0.895 175.643 174.700 0.079 0.000 1.010 292 T CA 0.519 62.662 62.100 0.071 0.000 1.161 292 T CB -0.339 68.561 68.868 0.053 0.000 0.989 292 T HN 0.829 nan 8.240 nan 0.000 0.523 293 N N 0.237 118.984 118.700 0.078 0.000 2.778 293 N HA -0.161 4.579 4.740 -0.001 0.000 0.249 293 N C -0.067 175.509 175.510 0.109 0.000 1.069 293 N CA 1.033 54.131 53.050 0.079 0.000 0.831 293 N CB -0.530 37.994 38.487 0.063 0.000 1.142 293 N HN 0.799 nan 8.380 nan 0.000 0.573 294 Q N 1.148 121.030 119.800 0.137 0.000 2.293 294 Q HA 0.525 4.865 4.340 -0.001 0.000 0.261 294 Q C -0.493 175.645 176.000 0.230 0.000 0.960 294 Q CA -0.183 55.734 55.803 0.189 0.000 0.882 294 Q CB 1.575 30.435 28.738 0.204 0.000 1.275 294 Q HN 0.317 nan 8.270 nan 0.000 0.445 295 S N 3.178 119.040 115.700 0.271 0.000 2.632 295 S HA 0.846 5.316 4.470 -0.001 0.000 0.289 295 S C -0.691 174.115 174.600 0.345 0.000 1.115 295 S CA -0.713 57.642 58.200 0.258 0.000 0.889 295 S CB 1.276 64.585 63.200 0.183 0.000 1.116 295 S HN 0.527 nan 8.310 nan 0.000 0.486 296 F N -0.724 119.272 119.950 0.077 0.000 2.631 296 F HA 0.916 5.443 4.527 -0.000 0.000 0.328 296 F C -0.537 175.078 175.800 -0.308 0.000 1.067 296 F CA -1.342 56.558 58.000 -0.166 0.000 0.969 296 F CB 1.398 40.108 39.000 -0.484 0.000 1.332 296 F HN 0.925 nan 8.300 nan 0.000 0.490 297 R N 1.979 122.236 120.500 -0.404 0.000 2.686 297 R HA 0.794 5.134 4.340 -0.001 0.000 0.286 297 R C -1.493 174.526 176.300 -0.468 0.000 0.969 297 R CA -0.919 54.702 56.100 -0.799 0.000 0.898 297 R CB 2.144 31.525 30.300 -1.532 0.000 1.183 297 R HN 0.970 nan 8.270 nan 0.000 0.456 298 I N -0.583 119.660 120.570 -0.546 0.000 2.412 298 I HA 0.563 4.733 4.170 -0.001 0.000 0.296 298 I C -0.989 174.992 176.117 -0.226 0.000 0.987 298 I CA -0.642 60.358 61.300 -0.501 0.000 1.180 298 I CB 2.456 39.825 38.000 -1.052 0.000 1.340 298 I HN 0.544 nan 8.210 nan 0.000 0.455 299 T N 7.406 122.002 114.554 0.069 0.000 2.812 299 T HA 0.612 4.962 4.350 -0.001 0.000 0.282 299 T C -0.200 174.651 174.700 0.252 0.000 0.990 299 T CA -0.427 61.741 62.100 0.114 0.000 0.960 299 T CB 1.377 70.272 68.868 0.045 0.000 0.948 299 T HN 0.641 nan 8.240 nan 0.000 0.438 300 I N 1.141 121.818 120.570 0.179 0.000 2.493 300 I HA 0.665 4.835 4.170 -0.001 0.000 0.298 300 I C -0.528 175.704 176.117 0.191 0.000 0.998 300 I CA -1.259 60.125 61.300 0.140 0.000 1.137 300 I CB 1.040 39.133 38.000 0.156 0.000 1.310 300 I HN 0.412 nan 8.210 nan 0.000 0.445 301 L N 5.227 126.544 121.223 0.158 0.000 2.454 301 L HA 0.432 4.772 4.340 -0.001 0.000 0.256 301 L C -1.239 175.699 176.870 0.114 0.000 1.136 301 L CA -1.652 53.291 54.840 0.172 0.000 0.804 301 L CB 0.316 42.459 42.059 0.140 0.000 1.181 301 L HN 0.457 nan 8.230 nan 0.000 0.469 302 P HA -0.190 nan 4.420 nan 0.000 0.218 302 P C 1.076 178.048 177.300 -0.547 0.000 1.148 302 P CA 1.239 63.958 63.100 -0.634 0.000 0.822 302 P CB 0.210 31.699 31.700 -0.351 0.000 0.784 303 Q N -0.340 119.344 119.800 -0.195 0.000 2.217 303 Q HA -0.222 4.118 4.340 -0.001 0.000 0.209 303 Q C 2.338 178.285 176.000 -0.088 0.000 0.988 303 Q CA 1.843 57.590 55.803 -0.093 0.000 0.878 303 Q CB -0.670 28.067 28.738 -0.002 0.000 0.909 303 Q HN 0.311 nan 8.270 nan 0.000 0.424 304 Q N -1.578 118.178 119.800 -0.073 0.000 2.123 304 Q HA -0.060 4.279 4.340 -0.001 0.000 0.196 304 Q C 1.321 177.338 176.000 0.028 0.000 0.958 304 Q CA 1.200 57.006 55.803 0.005 0.000 0.841 304 Q CB 0.050 28.823 28.738 0.058 0.000 0.915 304 Q HN 0.755 nan 8.270 nan 0.000 0.455 305 Y N -2.315 117.969 120.300 -0.028 0.000 2.457 305 Y HA 0.434 4.984 4.550 -0.000 0.000 0.263 305 Y C -0.163 175.702 175.900 -0.059 0.000 1.164 305 Y CA -0.426 57.630 58.100 -0.074 0.000 1.274 305 Y CB 0.076 38.474 38.460 -0.104 0.000 1.097 305 Y HN -0.185 nan 8.280 nan 0.000 0.523 306 L N 3.258 124.325 121.223 -0.260 0.000 2.287 306 L HA 0.390 4.729 4.340 -0.001 0.000 0.280 306 L C 0.080 176.969 176.870 0.031 0.000 1.055 306 L CA -0.333 54.473 54.840 -0.058 0.000 0.863 306 L CB 0.773 42.737 42.059 -0.158 0.000 1.245 306 L HN 0.122 nan 8.230 nan 0.000 0.432 307 R N 4.637 125.143 120.500 0.010 0.000 2.216 307 R HA 0.345 4.685 4.340 -0.001 0.000 0.332 307 R C -2.376 173.798 176.300 -0.210 0.000 1.056 307 R CA -1.638 54.415 56.100 -0.078 0.000 0.901 307 R CB 0.935 31.208 30.300 -0.045 0.000 1.039 307 R HN 0.190 nan 8.270 nan 0.000 0.456 308 P HA -0.042 nan 4.420 nan 0.000 0.265 308 P C -0.641 176.499 177.300 -0.266 0.000 1.193 308 P CA -0.082 62.681 63.100 -0.562 0.000 0.765 308 P CB 0.826 32.228 31.700 -0.496 0.000 0.823 321 K N 2.344 122.916 120.400 0.287 0.000 2.469 321 K HA 0.526 4.846 4.320 -0.001 0.000 0.254 321 K C -1.655 175.083 176.600 0.230 0.000 0.939 321 K CA -0.885 55.575 56.287 0.288 0.000 0.812 321 K CB 1.531 34.109 32.500 0.130 0.000 1.301 321 K HN 0.509 nan 8.250 nan 0.000 0.433 322 F N 3.133 122.979 119.950 -0.173 0.000 2.487 322 F HA 0.246 4.773 4.527 -0.001 0.000 0.364 322 F C 0.393 176.171 175.800 -0.036 0.000 1.126 322 F CA -0.264 57.601 58.000 -0.226 0.000 1.135 322 F CB 0.495 39.090 39.000 -0.675 0.000 1.127 322 F HN 0.624 nan 8.300 nan 0.000 0.559 323 A N 7.620 130.292 122.820 -0.246 0.000 2.476 323 A HA 0.370 4.690 4.320 -0.001 0.000 0.263 323 A C 0.178 177.576 177.584 -0.310 0.000 1.342 323 A CA -0.128 51.793 52.037 -0.193 0.000 0.926 323 A CB -1.141 17.820 19.000 -0.065 0.000 1.019 323 A HN 0.611 nan 8.150 nan 0.000 0.515 324 I N 0.963 121.135 120.570 -0.664 0.000 2.436 324 I HA 0.397 4.567 4.170 -0.001 0.000 0.289 324 I C -0.132 175.913 176.117 -0.120 0.000 1.010 324 I CA -0.382 60.654 61.300 -0.440 0.000 1.098 324 I CB 2.328 39.967 38.000 -0.602 0.000 1.266 324 I HN 0.245 nan 8.210 nan 0.000 0.434 325 S N 4.315 119.957 115.700 -0.097 0.000 2.564 325 S HA 0.524 4.994 4.470 -0.001 0.000 0.274 325 S C -0.863 173.366 174.600 -0.620 0.000 1.124 325 S CA -1.060 56.931 58.200 -0.348 0.000 0.869 325 S CB 1.771 64.841 63.200 -0.217 0.000 1.105 325 S HN 0.634 nan 8.310 nan 0.000 0.472 326 Q N 0.865 119.980 119.800 -1.142 0.000 2.417 326 Q HA 0.656 4.995 4.340 -0.001 0.000 0.241 326 Q C -0.245 175.578 176.000 -0.294 0.000 1.008 326 Q CA -0.522 54.847 55.803 -0.723 0.000 0.901 326 Q CB 0.694 29.025 28.738 -0.678 0.000 1.259 326 Q HN 0.657 nan 8.270 nan 0.000 0.489 327 S N -0.476 115.137 115.700 -0.145 0.000 2.579 327 S HA 0.361 4.830 4.470 -0.001 0.000 0.272 327 S C -0.189 174.373 174.600 -0.064 0.000 1.141 327 S CA -0.121 58.021 58.200 -0.096 0.000 0.843 327 S CB 1.740 64.888 63.200 -0.087 0.000 1.122 327 S HN 0.767 nan 8.310 nan 0.000 0.468 328 S N 0.632 116.283 115.700 -0.081 0.000 2.505 328 S HA 0.074 4.544 4.470 -0.001 0.000 0.216 328 S C 1.310 175.804 174.600 -0.176 0.000 1.018 328 S CA 0.770 58.907 58.200 -0.105 0.000 0.911 328 S CB -0.437 62.719 63.200 -0.073 0.000 0.818 328 S HN 0.878 nan 8.310 nan 0.000 0.497 329 T N -1.383 113.083 114.554 -0.146 0.000 3.081 329 T HA 0.575 4.924 4.350 -0.001 0.000 0.255 329 T C 1.190 175.774 174.700 -0.193 0.000 1.113 329 T CA 0.413 62.411 62.100 -0.170 0.000 1.082 329 T CB -0.024 68.754 68.868 -0.149 0.000 0.939 329 T HN 1.120 nan 8.240 nan 0.000 0.506 330 G N 0.731 109.440 108.800 -0.152 0.000 2.298 330 G HA2 0.140 4.099 3.960 -0.001 0.000 0.309 330 G HA3 0.140 4.099 3.960 -0.001 0.000 0.309 330 G C -0.868 174.004 174.900 -0.048 0.000 1.279 330 G CA -0.606 44.435 45.100 -0.098 0.000 1.042 330 G HN 0.287 nan 8.290 nan 0.000 0.480 331 T N 0.424 114.971 114.554 -0.011 0.000 2.761 331 T HA 0.473 4.823 4.350 -0.001 0.000 0.296 331 T C -0.038 174.645 174.700 -0.027 0.000 0.934 331 T CA 0.251 62.352 62.100 0.002 0.000 1.091 331 T CB 0.432 69.319 68.868 0.032 0.000 0.896 331 T HN 0.831 nan 8.240 nan 0.000 0.515 332 C N 5.611 124.893 119.300 -0.029 0.000 2.291 332 C HA 0.390 4.850 4.460 -0.001 0.000 0.322 332 C C 0.883 175.878 174.990 0.008 0.000 1.205 332 C CA -0.986 58.016 59.018 -0.026 0.000 1.495 332 C CB -0.851 26.860 27.740 -0.048 0.000 2.127 332 C HN 0.869 nan 8.230 nan 0.000 0.452 333 M N 3.423 123.047 119.600 0.039 0.000 3.042 333 M HA 0.213 4.693 4.480 -0.001 0.000 0.283 333 M C 1.126 177.482 176.300 0.094 0.000 1.473 333 M CA 0.278 55.619 55.300 0.069 0.000 1.583 333 M CB -0.258 32.401 32.600 0.098 0.000 1.221 333 M HN 0.950 nan 8.290 nan 0.000 0.518 334 G N 0.737 109.576 108.800 0.065 0.000 2.494 334 G HA2 0.435 4.394 3.960 -0.001 0.000 0.270 334 G HA3 0.435 4.394 3.960 -0.001 0.000 0.270 334 G C 0.942 175.895 174.900 0.087 0.000 1.423 334 G CA 0.043 45.183 45.100 0.066 0.000 1.055 334 G HN 0.660 nan 8.290 nan 0.000 0.536 335 A N -1.488 121.385 122.820 0.087 0.000 1.986 335 A HA -0.033 4.286 4.320 -0.001 0.000 0.220 335 A C 2.547 180.189 177.584 0.097 0.000 1.171 335 A CA 2.009 54.114 52.037 0.113 0.000 0.640 335 A CB -0.712 18.398 19.000 0.184 0.000 0.811 335 A HN 0.477 nan 8.150 nan 0.000 0.451 336 V N 0.387 120.346 119.914 0.076 0.000 2.252 336 V HA -0.295 3.824 4.120 -0.001 0.000 0.249 336 V C 2.454 178.600 176.094 0.087 0.000 1.056 336 V CA 2.089 64.430 62.300 0.070 0.000 1.022 336 V CB -0.548 31.306 31.823 0.052 0.000 0.641 336 V HN 0.550 nan 8.190 nan 0.000 0.445 337 I N -0.763 119.879 120.570 0.120 0.000 2.193 337 I HA -0.209 3.961 4.170 -0.001 0.000 0.240 337 I C 2.454 178.730 176.117 0.265 0.000 1.084 337 I CA 1.841 63.268 61.300 0.210 0.000 1.365 337 I CB -0.969 37.158 38.000 0.212 0.000 1.064 337 I HN 0.306 nan 8.210 nan 0.000 0.410 338 M N -0.031 119.700 119.600 0.219 0.000 2.346 338 M HA -0.206 4.273 4.480 -0.001 0.000 0.263 338 M C 1.785 178.138 176.300 0.088 0.000 1.064 338 M CA 1.466 56.885 55.300 0.198 0.000 1.083 338 M CB -0.517 32.145 32.600 0.104 0.000 1.399 338 M HN 0.241 nan 8.290 nan 0.000 0.435 339 E N -0.214 120.007 120.200 0.034 0.000 2.427 339 E HA -0.049 4.301 4.350 -0.001 0.000 0.196 339 E C 1.936 178.499 176.600 -0.062 0.000 1.028 339 E CA 0.547 56.951 56.400 0.006 0.000 0.864 339 E CB 0.000 29.731 29.700 0.051 0.000 0.813 339 E HN 0.585 nan 8.360 nan 0.000 0.514 340 G N -0.145 108.477 108.800 -0.297 0.000 2.838 340 G HA2 0.077 4.037 3.960 -0.001 0.000 0.210 340 G HA3 0.077 4.037 3.960 -0.001 0.000 0.210 340 G C 0.146 174.514 174.900 -0.887 0.000 1.153 340 G CA -0.083 44.582 45.100 -0.725 0.000 0.778 340 G HN 0.000 nan 8.290 nan 0.000 0.539 341 F N -1.970 118.030 119.950 0.084 0.000 2.599 341 F HA 0.466 4.992 4.527 -0.001 0.000 0.311 341 F C -0.851 175.025 175.800 0.127 0.000 1.076 341 F CA -1.725 56.348 58.000 0.121 0.000 0.937 341 F CB 1.617 40.755 39.000 0.229 0.000 1.282 341 F HN -0.077 nan 8.300 nan 0.000 0.460 342 Y N 2.280 122.694 120.300 0.191 0.000 2.336 342 Y HA 0.614 5.163 4.550 -0.001 0.000 0.335 342 Y C -0.950 174.865 175.900 -0.141 0.000 1.046 342 Y CA -0.885 57.238 58.100 0.039 0.000 1.198 342 Y CB 0.887 39.396 38.460 0.082 0.000 1.182 342 Y HN 0.318 nan 8.280 nan 0.000 0.502 343 V N 7.606 127.128 119.914 -0.652 0.000 2.407 343 V HA 0.317 4.437 4.120 -0.001 0.000 0.291 343 V C -0.765 174.784 176.094 -0.909 0.000 1.018 343 V CA -1.023 60.780 62.300 -0.829 0.000 0.842 343 V CB 1.273 32.676 31.823 -0.699 0.000 0.996 343 V HN 0.575 nan 8.190 nan 0.000 0.426 344 V N 5.591 124.955 119.914 -0.917 0.000 2.364 344 V HA 0.403 4.522 4.120 -0.001 0.000 0.272 344 V C -0.321 175.313 176.094 -0.767 0.000 1.036 344 V CA -0.241 61.656 62.300 -0.673 0.000 0.880 344 V CB 0.996 32.582 31.823 -0.395 0.000 0.991 344 V HN 0.712 nan 8.190 nan 0.000 0.460 345 F N 2.933 122.395 119.950 -0.813 0.000 2.499 345 F HA 0.264 4.790 4.527 -0.001 0.000 0.353 345 F C 0.834 176.281 175.800 -0.588 0.000 1.196 345 F CA -0.455 56.996 58.000 -0.915 0.000 1.244 345 F CB 0.436 38.336 39.000 -1.834 0.000 1.577 345 F HN 0.449 nan 8.300 nan 0.000 0.614 346 D N 2.751 123.035 120.400 -0.193 0.000 2.608 346 D HA 0.085 4.725 4.640 -0.001 0.000 0.224 346 D C 1.485 177.803 176.300 0.029 0.000 1.123 346 D CA 0.114 54.070 54.000 -0.073 0.000 1.030 346 D CB 0.174 40.929 40.800 -0.075 0.000 1.093 346 D HN 0.411 nan 8.370 nan 0.000 0.497 347 R N 1.342 121.898 120.500 0.093 0.000 2.105 347 R HA -0.148 4.191 4.340 -0.001 0.000 0.239 347 R C 2.158 178.571 176.300 0.188 0.000 1.135 347 R CA 1.504 57.752 56.100 0.247 0.000 0.967 347 R CB -0.132 30.361 30.300 0.322 0.000 0.861 347 R HN 0.371 nan 8.270 nan 0.000 0.442 348 A N 1.081 123.981 122.820 0.134 0.000 1.917 348 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 348 A C 1.840 179.454 177.584 0.050 0.000 1.182 348 A CA 1.519 53.611 52.037 0.092 0.000 0.633 348 A CB -0.268 18.775 19.000 0.071 0.000 0.819 348 A HN 0.230 nan 8.150 nan 0.000 0.448 349 R N -1.783 118.726 120.500 0.015 0.000 2.507 349 R HA 0.214 4.554 4.340 -0.001 0.000 0.298 349 R C -0.028 176.272 176.300 -0.000 0.000 0.999 349 R CA 0.127 56.212 56.100 -0.025 0.000 1.082 349 R CB 0.069 30.303 30.300 -0.110 0.000 1.246 349 R HN 0.487 nan 8.270 nan 0.000 0.553 350 K N 1.703 122.137 120.400 0.057 0.000 3.148 350 K HA -0.234 4.086 4.320 -0.001 0.000 0.267 350 K C -1.088 175.568 176.600 0.094 0.000 0.996 350 K CA 0.922 57.261 56.287 0.087 0.000 0.737 350 K CB -0.649 31.881 32.500 0.049 0.000 1.308 350 K HN 0.438 nan 8.250 nan 0.000 0.470 351 R N -0.525 120.029 120.500 0.089 0.000 2.710 351 R HA 0.613 4.952 4.340 -0.001 0.000 0.270 351 R C -1.056 175.289 176.300 0.074 0.000 1.021 351 R CA -1.132 55.028 56.100 0.099 0.000 0.889 351 R CB 1.138 31.466 30.300 0.047 0.000 1.243 351 R HN 0.058 nan 8.270 nan 0.000 0.464 352 I N 0.973 121.594 120.570 0.085 0.000 2.465 352 I HA 0.451 4.621 4.170 -0.001 0.000 0.291 352 I C 0.038 176.068 176.117 -0.144 0.000 1.014 352 I CA -0.966 60.227 61.300 -0.179 0.000 1.093 352 I CB 2.381 40.181 38.000 -0.334 0.000 1.267 352 I HN 0.867 nan 8.210 nan 0.000 0.431 353 G N 5.316 113.850 108.800 -0.442 0.000 2.356 353 G HA2 0.676 4.636 3.960 -0.001 0.000 0.322 353 G HA3 0.676 4.636 3.960 -0.001 0.000 0.322 353 G C -1.282 173.116 174.900 -0.836 0.000 1.125 353 G CA -0.216 44.427 45.100 -0.761 0.000 0.885 353 G HN 0.339 nan 8.290 nan 0.000 0.467 354 F N 1.095 120.742 119.950 -0.507 0.000 2.493 354 F HA 0.687 5.214 4.527 -0.001 0.000 0.329 354 F C 0.464 176.097 175.800 -0.277 0.000 1.126 354 F CA -0.421 57.371 58.000 -0.348 0.000 0.937 354 F CB 2.634 41.455 39.000 -0.299 0.000 1.146 354 F HN 0.687 nan 8.300 nan 0.000 0.442 355 A N 1.983 124.831 122.820 0.047 0.000 2.498 355 A HA 0.736 5.056 4.320 -0.001 0.000 0.298 355 A C -1.259 176.534 177.584 0.349 0.000 1.075 355 A CA -0.848 51.270 52.037 0.133 0.000 0.714 355 A CB 1.180 20.148 19.000 -0.053 0.000 1.299 355 A HN 0.433 nan 8.150 nan 0.000 0.407 356 V N 2.052 122.165 119.914 0.332 0.000 2.475 356 V HA 0.118 4.238 4.120 -0.001 0.000 0.292 356 V C 1.266 177.533 176.094 0.287 0.000 1.003 356 V CA 0.633 63.103 62.300 0.283 0.000 1.120 356 V CB 0.617 32.548 31.823 0.180 0.000 0.937 356 V HN 0.933 nan 8.190 nan 0.000 0.476 357 S N 4.615 120.458 115.700 0.238 0.000 2.549 357 S HA 0.262 4.732 4.470 -0.001 0.000 0.286 357 S C 1.359 176.154 174.600 0.324 0.000 1.314 357 S CA -0.111 58.257 58.200 0.281 0.000 1.062 357 S CB 1.054 64.386 63.200 0.220 0.000 0.865 357 S HN 1.014 nan 8.310 nan 0.000 0.498 358 A N 3.363 126.308 122.820 0.209 0.000 2.209 358 A HA 0.014 4.334 4.320 -0.001 0.000 0.212 358 A C 1.857 179.525 177.584 0.141 0.000 1.158 358 A CA 1.054 53.181 52.037 0.150 0.000 0.742 358 A CB -1.033 17.996 19.000 0.047 0.000 0.790 358 A HN 1.278 nan 8.150 nan 0.000 0.472 359 c N -1.165 117.530 118.600 0.158 0.000 3.385 359 c HA 0.354 4.924 4.570 -0.001 0.000 0.288 359 c C 0.881 175.014 174.090 0.071 0.000 1.429 359 c CA -0.168 56.211 56.329 0.083 0.000 1.778 359 c CB -1.646 40.904 42.510 0.067 0.000 2.503 359 c HN 0.673 nan 8.230 nan 0.000 0.646 360 H N 0.719 119.825 119.070 0.060 0.000 2.679 360 H HA 0.410 4.966 4.556 -0.001 0.000 0.369 360 H C -0.518 174.828 175.328 0.031 0.000 1.178 360 H CA -0.109 55.954 56.048 0.025 0.000 1.419 360 H CB 0.780 30.526 29.762 -0.027 0.000 1.458 360 H HN 0.153 nan 8.280 nan 0.000 0.605 361 V N 5.477 125.359 119.914 -0.054 0.000 2.287 361 V HA 0.036 4.156 4.120 -0.001 0.000 0.246 361 V C 0.794 176.829 176.094 -0.098 0.000 1.165 361 V CA -0.224 61.996 62.300 -0.133 0.000 1.088 361 V CB -1.506 30.290 31.823 -0.046 0.000 1.242 361 V HN 0.831 nan 8.190 nan 0.000 0.497 362 H N 2.018 120.942 119.070 -0.243 0.000 2.472 362 H HA 0.668 5.223 4.556 -0.001 0.000 0.338 362 H C -0.634 174.674 175.328 -0.034 0.000 1.133 362 H CA -0.932 55.052 56.048 -0.106 0.000 1.216 362 H CB 2.300 31.968 29.762 -0.158 0.000 1.497 362 H HN 0.586 nan 8.280 nan 0.000 0.500 363 D N 1.628 122.126 120.400 0.163 0.000 2.509 363 D HA 0.029 4.668 4.640 -0.001 0.000 0.275 363 D C 0.784 177.180 176.300 0.160 0.000 1.189 363 D CA -0.601 53.482 54.000 0.138 0.000 1.098 363 D CB 0.488 41.413 40.800 0.207 0.000 1.177 363 D HN 0.528 nan 8.370 nan 0.000 0.599 364 E N -1.907 118.314 120.200 0.035 0.000 2.340 364 E HA 0.168 4.517 4.350 -0.001 0.000 0.194 364 E C 1.281 177.757 176.600 -0.206 0.000 0.996 364 E CA 0.383 56.697 56.400 -0.145 0.000 0.869 364 E CB -0.110 29.389 29.700 -0.334 0.000 0.835 364 E HN 0.436 nan 8.360 nan 0.000 0.493 365 F N 0.236 120.230 119.950 0.075 0.000 2.085 365 F HA 0.246 4.773 4.527 -0.001 0.000 0.284 365 F C 0.973 176.819 175.800 0.077 0.000 1.127 365 F CA 0.685 58.727 58.000 0.069 0.000 1.164 365 F CB -0.067 38.974 39.000 0.069 0.000 1.035 365 F HN -0.328 nan 8.300 nan 0.000 0.481 366 R N -0.085 120.608 120.500 0.321 0.000 2.514 366 R HA 0.528 4.867 4.340 -0.001 0.000 0.301 366 R C -1.120 175.304 176.300 0.206 0.000 0.962 366 R CA -0.438 55.793 56.100 0.219 0.000 0.882 366 R CB 1.734 32.154 30.300 0.200 0.000 1.143 366 R HN 0.013 nan 8.270 nan 0.000 0.452 367 T N 1.301 115.956 114.554 0.167 0.000 2.841 367 T HA 0.404 4.754 4.350 -0.001 0.000 0.283 367 T C -0.135 174.668 174.700 0.171 0.000 1.000 367 T CA -0.667 61.552 62.100 0.199 0.000 0.977 367 T CB 1.798 70.713 68.868 0.080 0.000 0.979 367 T HN 0.705 nan 8.240 nan 0.000 0.446 368 A N 2.280 125.206 122.820 0.176 0.000 2.561 368 A HA 0.583 4.903 4.320 -0.001 0.000 0.234 368 A C 0.443 178.033 177.584 0.010 0.000 1.055 368 A CA -0.153 51.853 52.037 -0.051 0.000 0.756 368 A CB -0.249 18.445 19.000 -0.509 0.000 0.986 368 A HN 1.146 nan 8.150 nan 0.000 0.505 369 A N 1.587 124.494 122.820 0.145 0.000 2.498 369 A HA 0.673 4.993 4.320 -0.001 0.000 0.298 369 A C -0.978 176.699 177.584 0.154 0.000 1.075 369 A CA -0.470 51.650 52.037 0.139 0.000 0.714 369 A CB 1.678 20.721 19.000 0.071 0.000 1.299 369 A HN 1.313 nan 8.150 nan 0.000 0.407 370 V N 1.906 121.864 119.914 0.073 0.000 2.376 370 V HA 0.488 4.608 4.120 -0.001 0.000 0.287 370 V C -0.498 175.493 176.094 -0.173 0.000 1.015 370 V CA -0.272 61.990 62.300 -0.064 0.000 0.834 370 V CB 1.035 32.850 31.823 -0.013 0.000 1.001 370 V HN 0.965 nan 8.190 nan 0.000 0.428 371 E N 2.466 122.497 120.200 -0.281 0.000 2.266 371 E HA 0.858 5.207 4.350 -0.001 0.000 0.268 371 E C 0.036 176.266 176.600 -0.617 0.000 0.879 371 E CA -0.558 55.646 56.400 -0.326 0.000 0.762 371 E CB 2.738 32.403 29.700 -0.058 0.000 1.199 371 E HN 0.889 nan 8.360 nan 0.000 0.422 372 G N 1.725 109.968 108.800 -0.928 0.000 2.441 372 G HA2 0.439 4.399 3.960 -0.001 0.000 0.294 372 G HA3 0.439 4.399 3.960 -0.001 0.000 0.294 372 G C -2.918 171.638 174.900 -0.573 0.000 1.393 372 G CA -0.837 43.566 45.100 -1.163 0.000 0.796 372 G HN 0.375 nan 8.290 nan 0.000 0.494 373 P HA 0.729 nan 4.420 nan 0.000 0.282 373 P C -1.390 175.642 177.300 -0.445 0.000 1.259 373 P CA -0.455 62.535 63.100 -0.184 0.000 0.826 373 P CB 1.243 33.052 31.700 0.181 0.000 1.064 374 F N -0.961 119.021 119.950 0.054 0.000 2.579 374 F HA 0.365 4.892 4.527 -0.001 0.000 0.324 374 F C 0.189 176.037 175.800 0.079 0.000 1.058 374 F CA -1.121 56.926 58.000 0.077 0.000 0.944 374 F CB 1.773 40.859 39.000 0.142 0.000 1.245 374 F HN -0.075 nan 8.300 nan 0.000 0.477 375 V N 1.591 121.661 119.914 0.260 0.000 2.385 375 V HA 0.426 4.546 4.120 -0.001 0.000 0.269 375 V C -0.476 175.688 176.094 0.116 0.000 1.043 375 V CA -0.103 62.287 62.300 0.151 0.000 0.906 375 V CB 0.850 32.735 31.823 0.103 0.000 0.995 375 V HN 0.796 nan 8.190 nan 0.000 0.467 376 T N 6.551 121.161 114.554 0.093 0.000 3.031 376 T HA 0.561 4.911 4.350 -0.001 0.000 0.305 376 T C -0.518 174.206 174.700 0.040 0.000 0.985 376 T CA -0.434 61.692 62.100 0.043 0.000 1.008 376 T CB 1.087 69.974 68.868 0.031 0.000 1.005 376 T HN 0.293 nan 8.240 nan 0.000 0.444 377 L N 2.567 123.802 121.223 0.020 0.000 2.360 377 L HA 0.491 4.831 4.340 -0.001 0.000 0.271 377 L C 0.192 177.070 176.870 0.013 0.000 1.057 377 L CA -0.653 54.199 54.840 0.020 0.000 0.803 377 L CB 0.494 42.561 42.059 0.013 0.000 1.207 377 L HN 0.648 nan 8.230 nan 0.000 0.445 378 D N 1.282 121.692 120.400 0.017 0.000 2.870 378 D HA -0.221 4.419 4.640 -0.001 0.000 0.228 378 D C 1.056 177.367 176.300 0.019 0.000 1.147 378 D CA 0.812 54.820 54.000 0.013 0.000 0.757 378 D CB -0.762 40.040 40.800 0.003 0.000 1.091 378 D HN 0.628 nan 8.370 nan 0.000 0.429 379 M N -0.492 119.126 119.600 0.029 0.000 2.159 379 M HA -0.177 4.303 4.480 -0.001 0.000 0.263 379 M C 2.092 178.417 176.300 0.042 0.000 1.063 379 M CA 1.479 56.802 55.300 0.038 0.000 1.110 379 M CB -0.117 32.512 32.600 0.049 0.000 1.374 379 M HN -0.075 nan 8.290 nan 0.000 0.411 380 E N 0.925 121.148 120.200 0.039 0.000 2.209 380 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 380 E C 1.201 177.820 176.600 0.032 0.000 0.993 380 E CA 1.212 57.635 56.400 0.037 0.000 0.819 380 E CB -0.167 29.551 29.700 0.029 0.000 0.745 380 E HN 0.362 nan 8.360 nan 0.000 0.477 381 D N -1.404 119.011 120.400 0.024 0.000 2.348 381 D HA -0.080 4.559 4.640 -0.001 0.000 0.216 381 D C 1.248 177.566 176.300 0.029 0.000 0.970 381 D CA 0.485 54.495 54.000 0.017 0.000 0.889 381 D CB -0.220 40.583 40.800 0.004 0.000 0.912 381 D HN 0.301 nan 8.370 nan 0.000 0.524 382 c N 0.439 119.066 118.600 0.045 0.000 2.481 382 c HA 0.205 4.775 4.570 -0.001 0.000 0.275 382 c C 1.642 175.794 174.090 0.104 0.000 1.419 382 c CA -0.326 56.042 56.329 0.064 0.000 1.773 382 c CB -0.998 41.559 42.510 0.079 0.000 1.862 382 c HN 0.225 nan 8.230 nan 0.000 0.530 383 G N -0.337 108.523 108.800 0.100 0.000 2.351 383 G HA2 0.365 4.325 3.960 -0.001 0.000 0.287 383 G HA3 0.365 4.325 3.960 -0.001 0.000 0.287 383 G C -0.617 174.372 174.900 0.149 0.000 1.159 383 G CA 0.014 45.193 45.100 0.133 0.000 0.929 383 G HN 0.463 nan 8.290 nan 0.000 0.435 384 Y N 3.664 124.018 120.300 0.091 0.000 2.497 384 Y HA 0.162 4.712 4.550 -0.001 0.000 0.334 384 Y C 0.575 176.522 175.900 0.077 0.000 1.199 384 Y CA 0.113 58.272 58.100 0.098 0.000 1.425 384 Y CB 0.539 39.096 38.460 0.161 0.000 1.291 384 Y HN 0.485 nan 8.280 nan 0.000 0.562 446 S N -0.870 114.721 115.700 -0.182 0.000 2.433 446 S HA 0.352 4.821 4.470 -0.001 0.000 0.216 446 S C 0.677 175.348 174.600 0.117 0.000 1.031 446 S CA 0.766 58.941 58.200 -0.042 0.000 0.931 446 S CB -0.315 62.838 63.200 -0.078 0.000 0.875 446 S HN 0.876 nan 8.310 nan 0.000 0.553 447 F N 1.451 121.414 119.950 0.023 0.000 3.067 447 F HA -0.186 4.341 4.527 -0.001 0.000 0.279 447 F C 0.625 176.447 175.800 0.037 0.000 0.945 447 F CA -0.123 57.900 58.000 0.037 0.000 0.948 447 F CB -2.534 36.496 39.000 0.050 0.000 0.898 447 F HN 0.061 nan 8.300 nan 0.000 0.746 448 V N 0.000 119.988 119.914 0.123 0.000 2.409 448 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 448 V CA 0.000 62.354 62.300 0.090 0.000 1.235 448 V CB 0.000 31.849 31.823 0.043 0.000 1.184 448 V HN 0.000 nan 8.190 nan 0.000 0.556