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 1b57_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKIFDFVKPG VITGDDVQKV FQVAKENNFA LPAVNCVGTD SINAVLETAA DATA SEQUENCE KVKAPVIVQF SNGGASFIAG KGVKSDVPQG AAILGAISGA HHVHQMAEHY DATA SEQUENCE GVPVILHTDH CAKKLLPWID GLLDAGEKHF AATGKPLFSS HMIDLSEESL DATA SEQUENCE QENIEICSKY LERMSKIGMT LEIELGCTGG EEXXXXXXXX XXXXLYTQPE DATA SEQUENCE DVDYAYTELS KISPRFTIAA SFGNVHGVYK PGNVVLTPTI LRDSQEYVSK DATA SEQUENCE KHNLPHNSLN FVFHGGSGST AQEIKDSVSY GVVKMNIDTD TQWATWEGVL DATA SEQUENCE NYYKANEAYL QGQLGNPKGE DQPNKKYYDP RVWLRAGQTS MIARLEKAFQ DATA SEQUENCE ELNAIDVL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.721 174.600 0.202 0.000 1.055 1 S CA 0.000 58.307 58.200 0.179 0.000 1.107 1 S CB 0.000 63.362 63.200 0.270 0.000 0.593 2 K N 1.343 121.866 120.400 0.205 0.000 2.328 2 K HA 0.514 4.834 4.320 -0.000 0.000 0.246 2 K C 0.676 177.414 176.600 0.229 0.000 0.955 2 K CA -1.026 55.356 56.287 0.159 0.000 0.817 2 K CB 1.424 33.972 32.500 0.080 0.000 1.208 2 K HN 0.546 nan 8.250 nan 0.000 0.432 3 I N 0.982 121.624 120.570 0.120 0.000 2.286 3 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 3 I C 1.655 177.922 176.117 0.250 0.000 1.115 3 I CA 1.466 62.857 61.300 0.152 0.000 1.392 3 I CB -0.471 37.505 38.000 -0.041 0.000 1.065 3 I HN 0.509 nan 8.210 nan 0.000 0.418 4 F N 1.507 121.517 119.950 0.100 0.000 2.771 4 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 4 F C 2.004 177.797 175.800 -0.013 0.000 1.177 4 F CA 0.162 58.188 58.000 0.044 0.000 1.450 4 F CB -1.037 37.968 39.000 0.009 0.000 1.114 4 F HN 0.173 nan 8.300 nan 0.000 0.587 5 D N -0.780 119.683 120.400 0.105 0.000 2.219 5 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 5 D C 1.886 177.942 176.300 -0.407 0.000 0.970 5 D CA 1.340 55.198 54.000 -0.237 0.000 0.851 5 D CB -0.216 40.266 40.800 -0.531 0.000 0.943 5 D HN 0.277 nan 8.370 nan 0.000 0.488 6 F N -0.117 119.889 119.950 0.094 0.000 2.553 6 F HA 0.094 4.621 4.527 -0.000 0.000 0.282 6 F C 1.091 176.932 175.800 0.069 0.000 1.089 6 F CA -0.227 57.811 58.000 0.063 0.000 1.411 6 F CB 0.297 39.324 39.000 0.045 0.000 1.125 6 F HN -0.251 nan 8.300 nan 0.000 0.610 7 V N -0.958 119.141 119.914 0.309 0.000 3.126 7 V HA 0.634 4.754 4.120 -0.000 0.000 0.314 7 V C -0.832 175.397 176.094 0.226 0.000 1.138 7 V CA -1.200 61.234 62.300 0.224 0.000 1.034 7 V CB 1.939 33.882 31.823 0.199 0.000 1.075 7 V HN 0.172 nan 8.190 nan 0.000 0.442 8 K N 0.643 121.113 120.400 0.117 0.000 2.340 8 K HA 0.762 5.082 4.320 -0.000 0.000 0.244 8 K C -3.072 173.573 176.600 0.075 0.000 0.973 8 K CA -2.010 54.273 56.287 -0.008 0.000 0.828 8 K CB 1.714 34.157 32.500 -0.095 0.000 1.226 8 K HN 0.478 nan 8.250 nan 0.000 0.437 9 P HA 0.077 nan 4.420 nan 0.000 0.266 9 P C -0.041 177.272 177.300 0.022 0.000 1.186 9 P CA 0.920 64.073 63.100 0.089 0.000 0.767 9 P CB 0.378 32.085 31.700 0.012 0.000 0.820 10 G N -0.104 108.710 108.800 0.024 0.000 2.316 10 G HA2 0.022 3.982 3.960 -0.000 0.000 0.349 10 G HA3 0.022 3.982 3.960 -0.000 0.000 0.349 10 G C -1.348 173.530 174.900 -0.036 0.000 1.274 10 G CA -0.803 44.293 45.100 -0.008 0.000 1.018 10 G HN 0.435 nan 8.290 nan 0.000 0.486 11 V N 0.901 120.765 119.914 -0.083 0.000 2.461 11 V HA 0.447 4.567 4.120 -0.000 0.000 0.275 11 V C 0.869 176.932 176.094 -0.052 0.000 1.047 11 V CA -0.205 62.005 62.300 -0.149 0.000 0.955 11 V CB 1.039 32.630 31.823 -0.387 0.000 0.988 11 V HN 0.569 nan 8.190 nan 0.000 0.471 12 I N 5.675 126.213 120.570 -0.053 0.000 2.371 12 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 12 I C 0.678 176.778 176.117 -0.028 0.000 1.028 12 I CA 0.401 61.681 61.300 -0.033 0.000 1.345 12 I CB 1.252 39.211 38.000 -0.068 0.000 1.407 12 I HN 0.849 nan 8.210 nan 0.000 0.501 13 T N 1.745 116.304 114.554 0.008 0.000 2.804 13 T HA 0.832 5.182 4.350 -0.000 0.000 0.290 13 T C 0.285 175.004 174.700 0.031 0.000 1.099 13 T CA -0.183 61.938 62.100 0.034 0.000 1.011 13 T CB 1.486 70.416 68.868 0.102 0.000 1.291 13 T HN 1.050 nan 8.240 nan 0.000 0.523 14 G N 1.037 109.865 108.800 0.046 0.000 2.552 14 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.265 14 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.265 14 G C 0.239 175.140 174.900 0.001 0.000 1.234 14 G CA 0.579 45.705 45.100 0.044 0.000 0.944 14 G HN 0.833 nan 8.290 nan 0.000 0.568 15 D N 0.895 121.296 120.400 0.003 0.000 2.310 15 D HA 0.030 4.670 4.640 -0.000 0.000 0.212 15 D C 1.858 178.126 176.300 -0.053 0.000 0.965 15 D CA 1.165 55.150 54.000 -0.024 0.000 0.879 15 D CB -0.280 40.516 40.800 -0.007 0.000 0.921 15 D HN 0.407 nan 8.370 nan 0.000 0.510 16 D N 0.167 120.545 120.400 -0.037 0.000 2.218 16 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 16 D C 2.221 178.427 176.300 -0.156 0.000 0.976 16 D CA 0.261 54.225 54.000 -0.060 0.000 0.853 16 D CB -0.011 40.782 40.800 -0.011 0.000 0.939 16 D HN 0.112 nan 8.370 nan 0.000 0.481 17 V N 0.667 120.466 119.914 -0.192 0.000 2.261 17 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 17 V C 2.370 178.183 176.094 -0.468 0.000 1.047 17 V CA 1.639 63.707 62.300 -0.387 0.000 1.015 17 V CB -0.497 31.139 31.823 -0.313 0.000 0.642 17 V HN 0.088 nan 8.190 nan 0.000 0.446 18 Q N 0.136 119.795 119.800 -0.234 0.000 2.124 18 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 18 Q C 2.188 178.082 176.000 -0.176 0.000 0.977 18 Q CA 1.462 57.184 55.803 -0.135 0.000 0.850 18 Q CB -0.388 28.302 28.738 -0.080 0.000 0.901 18 Q HN 0.633 nan 8.270 nan 0.000 0.429 19 K N -0.362 119.904 120.400 -0.223 0.000 2.032 19 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 19 K C 2.027 178.424 176.600 -0.339 0.000 1.048 19 K CA 1.589 57.673 56.287 -0.339 0.000 0.927 19 K CB -0.438 31.822 32.500 -0.400 0.000 0.712 19 K HN 0.044 nan 8.250 nan 0.000 0.441 20 V N 1.230 120.975 119.914 -0.281 0.000 2.407 20 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 20 V C 2.082 178.103 176.094 -0.122 0.000 1.055 20 V CA 1.678 63.859 62.300 -0.198 0.000 1.049 20 V CB -0.590 31.088 31.823 -0.242 0.000 0.662 20 V HN 0.141 nan 8.190 nan 0.000 0.455 21 F N 0.031 119.889 119.950 -0.153 0.000 2.325 21 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 21 F C 2.464 178.129 175.800 -0.225 0.000 1.090 21 F CA 1.204 59.096 58.000 -0.181 0.000 1.392 21 F CB -0.905 38.000 39.000 -0.158 0.000 1.053 21 F HN 0.174 nan 8.300 nan 0.000 0.521 22 Q N 0.087 119.852 119.800 -0.059 0.000 2.079 22 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 22 Q C 2.274 178.174 176.000 -0.166 0.000 0.974 22 Q CA 1.428 57.153 55.803 -0.130 0.000 0.840 22 Q CB -0.122 28.502 28.738 -0.190 0.000 0.898 22 Q HN 0.214 nan 8.270 nan 0.000 0.430 23 V N 0.597 120.394 119.914 -0.196 0.000 2.407 23 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 23 V C 2.189 178.118 176.094 -0.274 0.000 1.055 23 V CA 1.662 63.880 62.300 -0.137 0.000 1.049 23 V CB -0.943 30.862 31.823 -0.029 0.000 0.662 23 V HN 0.491 nan 8.190 nan 0.000 0.455 24 A N -0.294 122.225 122.820 -0.501 0.000 1.877 24 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 24 A C 2.325 179.509 177.584 -0.667 0.000 1.186 24 A CA 2.000 53.287 52.037 -1.249 0.000 0.620 24 A CB -0.436 18.041 19.000 -0.871 0.000 0.822 24 A HN 0.505 nan 8.150 nan 0.000 0.443 25 K N -0.768 119.428 120.400 -0.340 0.000 2.026 25 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 25 K C 2.102 178.621 176.600 -0.134 0.000 1.048 25 K CA 1.572 57.741 56.287 -0.198 0.000 0.929 25 K CB -0.171 32.245 32.500 -0.139 0.000 0.713 25 K HN 0.626 nan 8.250 nan 0.000 0.439 26 E N 0.539 120.668 120.200 -0.117 0.000 2.118 26 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 26 E C 0.983 177.570 176.600 -0.022 0.000 0.992 26 E CA 1.026 57.398 56.400 -0.048 0.000 0.804 26 E CB 0.197 29.881 29.700 -0.028 0.000 0.741 26 E HN 0.224 nan 8.360 nan 0.000 0.458 27 N N 0.293 118.964 118.700 -0.048 0.000 2.214 27 N HA -0.018 4.722 4.740 -0.000 0.000 0.214 27 N C -0.502 175.068 175.510 0.099 0.000 1.132 27 N CA 0.066 53.166 53.050 0.083 0.000 0.856 27 N CB 0.441 39.088 38.487 0.267 0.000 1.020 27 N HN 0.206 nan 8.380 nan 0.000 0.509 28 N N 0.589 119.270 118.700 -0.030 0.000 2.738 28 N HA -0.204 4.535 4.740 -0.000 0.000 0.249 28 N C -1.162 174.411 175.510 0.105 0.000 1.047 28 N CA 0.258 53.312 53.050 0.007 0.000 0.707 28 N CB -1.320 37.190 38.487 0.038 0.000 0.937 28 N HN 0.237 nan 8.380 nan 0.000 0.545 29 F N -1.254 118.708 119.950 0.019 0.000 2.664 29 F HA 0.948 5.475 4.527 0.000 0.000 0.329 29 F C -0.445 175.370 175.800 0.024 0.000 1.090 29 F CA -0.369 57.647 58.000 0.025 0.000 0.978 29 F CB 1.079 40.103 39.000 0.039 0.000 1.378 29 F HN 0.039 nan 8.300 nan 0.000 0.495 30 A N 0.926 123.936 122.820 0.316 0.000 2.532 30 A HA 0.824 5.144 4.320 -0.000 0.000 0.290 30 A C -1.800 175.943 177.584 0.265 0.000 1.143 30 A CA -1.083 51.057 52.037 0.172 0.000 0.728 30 A CB 1.525 20.560 19.000 0.059 0.000 1.317 30 A HN 0.868 nan 8.150 nan 0.000 0.414 31 L N 1.078 122.401 121.223 0.167 0.000 2.295 31 L HA 0.463 4.803 4.340 -0.000 0.000 0.285 31 L C -2.398 174.424 176.870 -0.081 0.000 1.035 31 L CA -2.109 52.793 54.840 0.102 0.000 0.806 31 L CB 1.435 43.606 42.059 0.187 0.000 1.214 31 L HN 0.396 nan 8.230 nan 0.000 0.426 32 P HA 0.138 nan 4.420 nan 0.000 0.268 32 P C -0.962 176.217 177.300 -0.201 0.000 1.205 32 P CA -0.185 62.714 63.100 -0.335 0.000 0.771 32 P CB 0.849 32.170 31.700 -0.631 0.000 0.858 33 A N 3.172 125.896 122.820 -0.159 0.000 2.340 33 A HA 0.563 4.883 4.320 -0.000 0.000 0.297 33 A C -0.879 176.654 177.584 -0.084 0.000 1.195 33 A CA -0.597 51.381 52.037 -0.099 0.000 0.769 33 A CB 0.762 19.710 19.000 -0.086 0.000 1.163 33 A HN 0.308 nan 8.150 nan 0.000 0.472 34 V N 3.036 122.911 119.914 -0.066 0.000 2.495 34 V HA 0.323 4.442 4.120 -0.000 0.000 0.298 34 V C -0.297 175.781 176.094 -0.026 0.000 1.031 34 V CA -1.057 61.218 62.300 -0.042 0.000 0.871 34 V CB 1.758 33.561 31.823 -0.034 0.000 0.988 34 V HN 0.840 nan 8.190 nan 0.000 0.432 35 N N 2.352 121.063 118.700 0.018 0.000 2.458 35 N HA 0.375 5.115 4.740 -0.000 0.000 0.270 35 N C -0.556 175.004 175.510 0.083 0.000 1.102 35 N CA -0.044 53.039 53.050 0.055 0.000 0.967 35 N CB 1.016 39.567 38.487 0.106 0.000 1.078 35 N HN 0.705 nan 8.380 nan 0.000 0.471 36 C N 1.114 120.492 119.300 0.129 0.000 2.470 36 C HA 0.538 4.998 4.460 -0.000 0.000 0.341 36 C C 1.394 176.591 174.990 0.346 0.000 1.190 36 C CA -0.766 58.381 59.018 0.214 0.000 1.904 36 C CB 1.154 29.034 27.740 0.234 0.000 2.354 36 C HN 0.611 nan 8.230 nan 0.000 0.509 37 V N -0.449 119.617 119.914 0.253 0.000 3.078 37 V HA 0.759 4.879 4.120 -0.000 0.000 0.344 37 V C 0.297 176.566 176.094 0.292 0.000 1.409 37 V CA 0.575 63.032 62.300 0.261 0.000 1.146 37 V CB -0.464 31.411 31.823 0.087 0.000 1.126 37 V HN 1.385 nan 8.190 nan 0.000 0.513 38 G N 0.466 109.404 108.800 0.230 0.000 2.327 38 G HA2 0.302 4.262 3.960 -0.000 0.000 0.291 38 G HA3 0.302 4.262 3.960 -0.000 0.000 0.291 38 G C 0.294 175.234 174.900 0.065 0.000 1.290 38 G CA 0.473 45.656 45.100 0.139 0.000 0.857 38 G HN 0.541 nan 8.290 nan 0.000 0.520 39 T N -1.602 112.918 114.554 -0.058 0.000 2.821 39 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 39 T C 1.512 176.204 174.700 -0.013 0.000 1.046 39 T CA 2.242 64.229 62.100 -0.187 0.000 1.139 39 T CB -0.273 68.395 68.868 -0.334 0.000 0.871 39 T HN 0.358 nan 8.240 nan 0.000 0.454 40 D N 2.254 122.664 120.400 0.017 0.000 2.092 40 D HA -0.118 4.522 4.640 -0.000 0.000 0.193 40 D C 2.708 179.045 176.300 0.062 0.000 0.994 40 D CA 2.027 56.049 54.000 0.038 0.000 0.828 40 D CB -0.546 40.269 40.800 0.024 0.000 0.963 40 D HN 0.638 nan 8.370 nan 0.000 0.450 41 S N 0.590 116.338 115.700 0.080 0.000 2.383 41 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 41 S C 2.360 177.011 174.600 0.085 0.000 1.026 41 S CA 0.432 58.681 58.200 0.083 0.000 0.981 41 S CB -0.673 62.586 63.200 0.098 0.000 0.818 41 S HN 0.226 nan 8.310 nan 0.000 0.472 42 I N 2.923 123.566 120.570 0.122 0.000 2.163 42 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 42 I C 2.356 178.504 176.117 0.051 0.000 1.085 42 I CA 1.355 62.733 61.300 0.130 0.000 1.347 42 I CB -0.635 37.520 38.000 0.259 0.000 1.044 42 I HN 0.287 nan 8.210 nan 0.000 0.408 43 N N 1.252 120.003 118.700 0.085 0.000 2.104 43 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 43 N C 1.877 177.370 175.510 -0.030 0.000 1.024 43 N CA 1.752 54.816 53.050 0.022 0.000 0.853 43 N CB -0.540 38.048 38.487 0.168 0.000 1.008 43 N HN 0.393 nan 8.380 nan 0.000 0.424 44 A N 0.754 123.587 122.820 0.022 0.000 1.930 44 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 44 A C 2.528 180.119 177.584 0.012 0.000 1.175 44 A CA 1.110 53.163 52.037 0.027 0.000 0.627 44 A CB -0.640 18.384 19.000 0.040 0.000 0.815 44 A HN 0.112 nan 8.150 nan 0.000 0.443 45 V N 0.231 120.146 119.914 0.000 0.000 2.270 45 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 45 V C 2.559 178.631 176.094 -0.036 0.000 1.043 45 V CA 1.940 64.250 62.300 0.017 0.000 1.014 45 V CB -0.792 31.037 31.823 0.011 0.000 0.645 45 V HN 0.581 nan 8.190 nan 0.000 0.447 46 L N -0.176 120.931 121.223 -0.194 0.000 2.079 46 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 46 L C 2.582 179.283 176.870 -0.281 0.000 1.081 46 L CA 2.040 56.648 54.840 -0.386 0.000 0.752 46 L CB -0.616 40.843 42.059 -0.999 0.000 0.896 46 L HN 0.447 nan 8.230 nan 0.000 0.433 47 E N -0.114 119.982 120.200 -0.174 0.000 2.077 47 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 47 E C 2.008 178.628 176.600 0.035 0.000 0.989 47 E CA 1.794 58.254 56.400 0.099 0.000 0.800 47 E CB 0.113 29.904 29.700 0.152 0.000 0.746 47 E HN 0.399 nan 8.360 nan 0.000 0.452 48 T N 0.726 115.285 114.554 0.008 0.000 2.684 48 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 48 T C 1.888 176.464 174.700 -0.205 0.000 1.036 48 T CA 1.484 63.573 62.100 -0.018 0.000 1.148 48 T CB -0.399 68.545 68.868 0.127 0.000 0.863 48 T HN 0.339 nan 8.240 nan 0.000 0.436 49 A N 1.539 124.237 122.820 -0.204 0.000 1.877 49 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 49 A C 2.685 180.100 177.584 -0.282 0.000 1.186 49 A CA 1.938 53.734 52.037 -0.402 0.000 0.620 49 A CB -1.214 17.716 19.000 -0.117 0.000 0.822 49 A HN 0.521 nan 8.150 nan 0.000 0.443 50 A N -0.172 122.590 122.820 -0.097 0.000 1.940 50 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 50 A C 2.153 179.698 177.584 -0.064 0.000 1.176 50 A CA 2.082 54.108 52.037 -0.019 0.000 0.631 50 A CB -0.447 18.627 19.000 0.124 0.000 0.814 50 A HN 0.597 nan 8.150 nan 0.000 0.446 51 K N 0.146 120.496 120.400 -0.084 0.000 2.103 51 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 51 K C 1.606 178.116 176.600 -0.150 0.000 1.052 51 K CA 1.728 57.963 56.287 -0.088 0.000 0.945 51 K CB -0.185 32.280 32.500 -0.058 0.000 0.722 51 K HN 0.465 nan 8.250 nan 0.000 0.443 52 V N -1.742 118.008 119.914 -0.275 0.000 3.590 52 V HA 0.193 4.313 4.120 -0.000 0.000 0.265 52 V C -0.369 175.547 176.094 -0.297 0.000 1.239 52 V CA -0.125 61.997 62.300 -0.297 0.000 1.117 52 V CB -0.779 30.786 31.823 -0.431 0.000 0.818 52 V HN 0.278 nan 8.190 nan 0.000 0.451 53 K N 0.410 120.632 120.400 -0.296 0.000 4.326 53 K HA 0.021 4.341 4.320 -0.000 0.000 0.299 53 K C -0.228 176.176 176.600 -0.327 0.000 1.005 53 K CA 0.703 56.836 56.287 -0.256 0.000 0.935 53 K CB -1.942 30.449 32.500 -0.181 0.000 1.551 53 K HN 1.167 nan 8.250 nan 0.000 0.438 54 A N 1.122 123.726 122.820 -0.360 0.000 2.606 54 A HA 0.792 5.112 4.320 -0.000 0.000 0.293 54 A C -2.782 174.717 177.584 -0.141 0.000 1.082 54 A CA -1.541 50.321 52.037 -0.292 0.000 0.685 54 A CB 1.330 20.157 19.000 -0.288 0.000 1.284 54 A HN 0.044 nan 8.150 nan 0.000 0.408 55 P HA 0.413 nan 4.420 nan 0.000 0.270 55 P C -0.504 176.910 177.300 0.191 0.000 1.223 55 P CA -0.052 63.080 63.100 0.054 0.000 0.785 55 P CB 0.986 32.727 31.700 0.069 0.000 0.923 56 V N 1.942 121.941 119.914 0.141 0.000 3.178 56 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 56 V C -1.263 174.865 176.094 0.056 0.000 1.262 56 V CA -1.006 61.392 62.300 0.163 0.000 1.030 56 V CB 2.225 34.203 31.823 0.259 0.000 1.074 56 V HN 0.305 nan 8.190 nan 0.000 0.438 57 I N 4.351 124.933 120.570 0.019 0.000 2.355 57 I HA 0.458 4.628 4.170 -0.000 0.000 0.288 57 I C -0.495 175.598 176.117 -0.041 0.000 0.999 57 I CA -0.786 60.509 61.300 -0.009 0.000 1.163 57 I CB 1.879 39.872 38.000 -0.012 0.000 1.316 57 I HN 0.306 nan 8.210 nan 0.000 0.454 58 V N 7.298 127.169 119.914 -0.071 0.000 2.432 58 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 58 V C 0.015 175.951 176.094 -0.264 0.000 1.043 58 V CA -0.277 61.926 62.300 -0.162 0.000 0.925 58 V CB 1.227 32.947 31.823 -0.170 0.000 0.985 58 V HN 0.810 nan 8.190 nan 0.000 0.466 59 Q N 3.994 123.595 119.800 -0.332 0.000 2.528 59 Q HA 0.802 5.142 4.340 -0.000 0.000 0.289 59 Q C -1.833 173.836 176.000 -0.553 0.000 1.091 59 Q CA -0.874 54.732 55.803 -0.328 0.000 0.797 59 Q CB 2.438 31.204 28.738 0.046 0.000 1.466 59 Q HN 0.424 nan 8.270 nan 0.000 0.436 60 F N 0.491 120.600 119.950 0.264 0.000 2.540 60 F HA 0.511 5.038 4.527 -0.000 0.000 0.317 60 F C 0.167 176.150 175.800 0.305 0.000 1.104 60 F CA -0.821 57.343 58.000 0.272 0.000 0.913 60 F CB 2.325 41.532 39.000 0.346 0.000 1.170 60 F HN 0.735 nan 8.300 nan 0.000 0.450 61 S N 0.356 116.291 115.700 0.393 0.000 2.669 61 S HA 0.217 4.687 4.470 -0.000 0.000 0.270 61 S C 0.878 175.529 174.600 0.086 0.000 1.225 61 S CA -0.335 58.035 58.200 0.283 0.000 0.991 61 S CB 1.057 64.362 63.200 0.176 0.000 0.987 61 S HN 0.738 nan 8.310 nan 0.000 0.552 62 N N 1.075 119.609 118.700 -0.276 0.000 2.084 62 N HA -0.039 4.701 4.740 -0.000 0.000 0.190 62 N C 1.887 177.149 175.510 -0.413 0.000 1.030 62 N CA 1.851 54.364 53.050 -0.894 0.000 0.849 62 N CB -0.956 37.029 38.487 -0.837 0.000 1.012 62 N HN 0.772 nan 8.380 nan 0.000 0.423 63 G N -0.853 107.834 108.800 -0.188 0.000 2.418 63 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 63 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 63 G C 1.471 176.380 174.900 0.014 0.000 1.158 63 G CA 0.871 45.924 45.100 -0.078 0.000 0.771 63 G HN 0.465 nan 8.290 nan 0.000 0.545 64 G N 1.006 109.846 108.800 0.067 0.000 2.402 64 G HA2 0.077 4.037 3.960 -0.000 0.000 0.216 64 G HA3 0.077 4.037 3.960 -0.000 0.000 0.216 64 G C 2.062 177.072 174.900 0.183 0.000 1.162 64 G CA 1.512 46.711 45.100 0.164 0.000 0.777 64 G HN 0.637 nan 8.290 nan 0.000 0.539 65 A N 1.330 124.225 122.820 0.124 0.000 1.877 65 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 65 A C 2.736 180.320 177.584 0.001 0.000 1.186 65 A CA 2.694 54.757 52.037 0.043 0.000 0.620 65 A CB -0.762 18.329 19.000 0.151 0.000 0.822 65 A HN 0.766 nan 8.150 nan 0.000 0.443 66 S N -1.824 113.854 115.700 -0.036 0.000 2.461 66 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 66 S C 1.706 176.333 174.600 0.045 0.000 1.005 66 S CA 1.002 59.185 58.200 -0.028 0.000 0.942 66 S CB -0.625 62.527 63.200 -0.079 0.000 0.776 66 S HN 0.432 nan 8.310 nan 0.000 0.514 67 F N 2.345 122.271 119.950 -0.041 0.000 2.234 67 F HA 0.171 4.697 4.527 -0.000 0.000 0.299 67 F C 1.778 177.569 175.800 -0.016 0.000 1.087 67 F CA 0.798 58.787 58.000 -0.018 0.000 1.340 67 F CB -0.288 38.714 39.000 0.004 0.000 1.031 67 F HN 0.146 nan 8.300 nan 0.000 0.500 68 I N -0.157 120.458 120.570 0.075 0.000 2.286 68 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 68 I C 2.512 178.575 176.117 -0.090 0.000 1.115 68 I CA 1.224 62.510 61.300 -0.024 0.000 1.392 68 I CB -0.773 37.198 38.000 -0.049 0.000 1.065 68 I HN 0.172 nan 8.210 nan 0.000 0.418 69 A N 0.475 123.249 122.820 -0.077 0.000 2.119 69 A HA 0.351 4.671 4.320 -0.000 0.000 0.216 69 A C 1.279 178.792 177.584 -0.118 0.000 1.152 69 A CA 0.854 52.848 52.037 -0.071 0.000 0.708 69 A CB -0.600 18.377 19.000 -0.038 0.000 0.805 69 A HN 0.541 nan 8.150 nan 0.000 0.460 70 G N -0.868 107.811 108.800 -0.201 0.000 2.895 70 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 70 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 70 G C 0.102 174.895 174.900 -0.178 0.000 1.108 70 G CA -0.053 44.886 45.100 -0.268 0.000 0.761 70 G HN 0.226 nan 8.290 nan 0.000 0.611 71 K N 0.678 120.967 120.400 -0.184 0.000 2.442 71 K HA -0.026 4.294 4.320 -0.000 0.000 0.198 71 K C 2.264 178.830 176.600 -0.056 0.000 1.044 71 K CA 1.256 57.498 56.287 -0.077 0.000 0.948 71 K CB 0.077 32.563 32.500 -0.023 0.000 0.762 71 K HN 0.715 nan 8.250 nan 0.000 0.472 72 G N 1.038 109.797 108.800 -0.068 0.000 3.233 72 G HA2 0.099 4.059 3.960 -0.000 0.000 0.234 72 G HA3 0.099 4.059 3.960 -0.000 0.000 0.234 72 G C 0.480 175.356 174.900 -0.039 0.000 1.137 72 G CA -0.295 44.779 45.100 -0.044 0.000 0.763 72 G HN 0.033 nan 8.290 nan 0.000 0.549 73 V N -1.668 118.219 119.914 -0.045 0.000 3.096 73 V HA 0.627 4.747 4.120 -0.000 0.000 0.306 73 V C 0.450 176.531 176.094 -0.022 0.000 1.088 73 V CA -0.468 61.812 62.300 -0.032 0.000 1.129 73 V CB 0.425 32.230 31.823 -0.029 0.000 1.014 73 V HN 0.306 nan 8.190 nan 0.000 0.486 74 K N 1.277 121.668 120.400 -0.014 0.000 2.334 74 K HA 0.627 4.947 4.320 -0.000 0.000 0.265 74 K C -0.101 176.496 176.600 -0.004 0.000 1.039 74 K CA -0.128 56.154 56.287 -0.008 0.000 0.920 74 K CB 1.075 33.571 32.500 -0.005 0.000 1.160 74 K HN 0.772 nan 8.250 nan 0.000 0.451 75 S N 2.364 118.062 115.700 -0.004 0.000 2.438 75 S HA 0.267 4.737 4.470 -0.000 0.000 0.293 75 S C 0.585 175.188 174.600 0.005 0.000 1.141 75 S CA -0.512 57.689 58.200 0.002 0.000 1.080 75 S CB 0.598 63.800 63.200 0.003 0.000 0.978 75 S HN 0.784 nan 8.310 nan 0.000 0.479 76 D N 3.790 124.196 120.400 0.010 0.000 2.088 76 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 76 D C 1.208 177.518 176.300 0.015 0.000 0.983 76 D CA 1.271 55.279 54.000 0.012 0.000 0.846 76 D CB -1.272 39.538 40.800 0.016 0.000 0.992 76 D HN 0.412 nan 8.370 nan 0.000 0.448 77 V N -2.862 117.065 119.914 0.021 0.000 3.003 77 V HA 0.403 4.523 4.120 -0.000 0.000 0.305 77 V C -2.472 173.638 176.094 0.026 0.000 1.078 77 V CA -1.986 60.330 62.300 0.026 0.000 1.083 77 V CB 0.287 32.131 31.823 0.036 0.000 1.039 77 V HN -0.076 nan 8.190 nan 0.000 0.481 78 P HA 0.159 nan 4.420 nan 0.000 0.267 78 P C -0.124 177.198 177.300 0.037 0.000 1.209 78 P CA 0.368 63.484 63.100 0.026 0.000 0.763 78 P CB 0.231 31.950 31.700 0.032 0.000 0.816 79 Q N 1.456 121.265 119.800 0.015 0.000 2.452 79 Q HA -0.183 4.157 4.340 -0.000 0.000 0.248 79 Q C 1.491 177.509 176.000 0.030 0.000 0.874 79 Q CA 1.429 57.234 55.803 0.004 0.000 1.208 79 Q CB -2.481 26.299 28.738 0.070 0.000 1.569 79 Q HN 0.774 nan 8.270 nan 0.000 0.579 80 G N 0.317 109.134 108.800 0.029 0.000 2.418 80 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 80 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 80 G C 1.382 176.301 174.900 0.032 0.000 1.158 80 G CA 1.537 46.662 45.100 0.042 0.000 0.771 80 G HN 0.592 nan 8.290 nan 0.000 0.545 81 A N 1.155 123.974 122.820 -0.001 0.000 1.902 81 A HA 0.290 4.609 4.320 -0.000 0.000 0.217 81 A C 2.809 180.383 177.584 -0.017 0.000 1.181 81 A CA 2.206 54.235 52.037 -0.014 0.000 0.623 81 A CB -0.765 18.211 19.000 -0.039 0.000 0.818 81 A HN 0.791 nan 8.150 nan 0.000 0.443 82 A N -0.220 122.554 122.820 -0.077 0.000 1.972 82 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 82 A C 2.103 179.800 177.584 0.189 0.000 1.169 82 A CA 1.424 53.365 52.037 -0.161 0.000 0.635 82 A CB -0.548 18.015 19.000 -0.728 0.000 0.810 82 A HN 0.507 nan 8.150 nan 0.000 0.446 83 I N -0.569 120.160 120.570 0.265 0.000 2.163 83 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 83 I C 2.371 178.604 176.117 0.193 0.000 1.081 83 I CA 1.190 62.675 61.300 0.307 0.000 1.353 83 I CB -0.334 37.795 38.000 0.216 0.000 1.054 83 I HN 0.279 nan 8.210 nan 0.000 0.407 84 L N 0.289 121.585 121.223 0.121 0.000 2.056 84 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 84 L C 2.619 179.532 176.870 0.071 0.000 1.078 84 L CA 1.551 56.445 54.840 0.090 0.000 0.749 84 L CB -0.999 41.093 42.059 0.055 0.000 0.901 84 L HN 0.309 nan 8.230 nan 0.000 0.433 85 G N -0.749 108.079 108.800 0.046 0.000 2.421 85 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 85 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 85 G C 1.758 176.613 174.900 -0.076 0.000 1.143 85 G CA 0.681 45.772 45.100 -0.016 0.000 0.784 85 G HN 0.438 nan 8.290 nan 0.000 0.541 86 A N 0.784 123.639 122.820 0.059 0.000 1.898 86 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 86 A C 2.356 180.043 177.584 0.171 0.000 1.181 86 A CA 0.999 53.088 52.037 0.087 0.000 0.620 86 A CB -0.309 18.931 19.000 0.400 0.000 0.819 86 A HN 0.351 nan 8.150 nan 0.000 0.442 87 I N -0.508 120.168 120.570 0.177 0.000 2.163 87 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 87 I C 2.899 179.029 176.117 0.022 0.000 1.085 87 I CA 1.692 63.050 61.300 0.098 0.000 1.347 87 I CB -0.270 37.809 38.000 0.131 0.000 1.044 87 I HN 0.449 nan 8.210 nan 0.000 0.408 88 S N 0.797 116.545 115.700 0.080 0.000 2.368 88 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 88 S C 2.133 176.779 174.600 0.077 0.000 1.030 88 S CA 1.613 59.887 58.200 0.123 0.000 0.999 88 S CB -0.697 62.545 63.200 0.070 0.000 0.844 88 S HN 0.540 nan 8.310 nan 0.000 0.459 89 G N 0.491 109.244 108.800 -0.078 0.000 2.432 89 G HA2 0.041 4.001 3.960 -0.000 0.000 0.219 89 G HA3 0.041 4.001 3.960 -0.000 0.000 0.219 89 G C 1.644 176.648 174.900 0.174 0.000 1.135 89 G CA 0.879 45.944 45.100 -0.058 0.000 0.767 89 G HN 0.712 nan 8.290 nan 0.000 0.550 90 A N 0.535 123.385 122.820 0.050 0.000 1.898 90 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 90 A C 2.029 179.645 177.584 0.053 0.000 1.181 90 A CA 1.697 53.694 52.037 -0.067 0.000 0.620 90 A CB -0.708 17.977 19.000 -0.525 0.000 0.819 90 A HN 0.509 nan 8.150 nan 0.000 0.442 91 H N -2.346 116.798 119.070 0.124 0.000 2.387 91 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 91 H C 2.107 177.554 175.328 0.199 0.000 1.090 91 H CA 1.690 57.827 56.048 0.148 0.000 1.332 91 H CB -0.107 29.720 29.762 0.108 0.000 1.386 91 H HN 0.769 nan 8.280 nan 0.000 0.516 92 H N 0.044 119.247 119.070 0.221 0.000 2.387 92 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 92 H C 2.110 177.538 175.328 0.166 0.000 1.090 92 H CA 1.480 57.635 56.048 0.177 0.000 1.332 92 H CB -0.204 29.646 29.762 0.147 0.000 1.386 92 H HN 0.103 nan 8.280 nan 0.000 0.516 93 V N 0.567 120.570 119.914 0.148 0.000 2.307 93 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 93 V C 2.348 178.425 176.094 -0.029 0.000 1.045 93 V CA 2.131 64.434 62.300 0.006 0.000 1.024 93 V CB -0.618 31.194 31.823 -0.018 0.000 0.651 93 V HN 0.638 nan 8.190 nan 0.000 0.449 94 H N -0.451 118.629 119.070 0.017 0.000 2.387 94 H HA -0.223 4.333 4.556 -0.000 0.000 0.299 94 H C 2.431 177.804 175.328 0.075 0.000 1.099 94 H CA 2.228 58.305 56.048 0.048 0.000 1.315 94 H CB 0.081 29.902 29.762 0.098 0.000 1.380 94 H HN 0.427 nan 8.280 nan 0.000 0.513 95 Q N 0.105 120.020 119.800 0.192 0.000 2.046 95 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 95 Q C 2.002 178.092 176.000 0.149 0.000 0.975 95 Q CA 1.276 57.165 55.803 0.143 0.000 0.836 95 Q CB 0.142 28.937 28.738 0.095 0.000 0.896 95 Q HN 0.205 nan 8.270 nan 0.000 0.428 96 M N -0.933 118.692 119.600 0.042 0.000 2.486 96 M HA 0.259 4.739 4.480 -0.000 0.000 0.264 96 M C 2.013 178.468 176.300 0.259 0.000 1.125 96 M CA 0.992 56.384 55.300 0.155 0.000 1.144 96 M CB -1.140 31.473 32.600 0.022 0.000 1.353 96 M HN 0.311 nan 8.290 nan 0.000 0.466 97 A N 1.687 124.575 122.820 0.114 0.000 1.873 97 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 97 A C 1.995 179.635 177.584 0.093 0.000 1.193 97 A CA 2.250 54.338 52.037 0.086 0.000 0.629 97 A CB -0.934 18.059 19.000 -0.011 0.000 0.826 97 A HN 0.683 nan 8.150 nan 0.000 0.447 98 E N -1.351 118.840 120.200 -0.015 0.000 2.338 98 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 98 E C 1.366 177.821 176.600 -0.242 0.000 1.007 98 E CA 1.256 57.571 56.400 -0.141 0.000 0.849 98 E CB -0.457 29.111 29.700 -0.219 0.000 0.774 98 E HN 0.789 nan 8.360 nan 0.000 0.506 99 H N -1.181 117.923 119.070 0.056 0.000 2.563 99 H HA 0.053 4.609 4.556 -0.000 0.000 0.264 99 H C 0.617 175.896 175.328 -0.081 0.000 0.957 99 H CA 0.583 56.617 56.048 -0.023 0.000 1.173 99 H CB 0.204 29.926 29.762 -0.067 0.000 1.420 99 H HN 0.292 nan 8.280 nan 0.000 0.551 100 Y N 0.425 120.771 120.300 0.077 0.000 2.523 100 Y HA 0.148 4.698 4.550 -0.000 0.000 0.279 100 Y C 1.793 177.713 175.900 0.034 0.000 1.139 100 Y CA 0.633 58.761 58.100 0.048 0.000 1.296 100 Y CB 0.565 39.045 38.460 0.034 0.000 1.045 100 Y HN 0.310 nan 8.280 nan 0.000 0.538 101 G N 0.619 109.506 108.800 0.144 0.000 2.137 101 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.237 101 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.237 101 G C -0.254 174.770 174.900 0.206 0.000 1.002 101 G CA 0.237 45.412 45.100 0.124 0.000 0.702 101 G HN 0.449 nan 8.290 nan 0.000 0.515 102 V N -2.994 117.025 119.914 0.174 0.000 2.823 102 V HA 0.941 5.061 4.120 -0.000 0.000 0.312 102 V C -2.556 173.610 176.094 0.120 0.000 1.072 102 V CA -2.803 59.582 62.300 0.143 0.000 0.937 102 V CB 2.518 34.377 31.823 0.060 0.000 1.013 102 V HN 0.090 nan 8.190 nan 0.000 0.430 103 P HA 0.528 nan 4.420 nan 0.000 0.286 103 P C -0.946 176.368 177.300 0.024 0.000 1.269 103 P CA -0.351 62.800 63.100 0.086 0.000 0.787 103 P CB 1.686 33.453 31.700 0.112 0.000 0.920 104 V N 5.117 125.025 119.914 -0.010 0.000 2.686 104 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 104 V C 0.180 176.235 176.094 -0.065 0.000 1.065 104 V CA -0.596 61.682 62.300 -0.036 0.000 0.894 104 V CB 2.182 33.965 31.823 -0.067 0.000 1.004 104 V HN 0.423 nan 8.190 nan 0.000 0.424 105 I N 4.879 125.418 120.570 -0.052 0.000 2.377 105 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 105 I C -0.959 175.139 176.117 -0.032 0.000 0.987 105 I CA -0.696 60.569 61.300 -0.058 0.000 1.185 105 I CB 1.743 39.701 38.000 -0.069 0.000 1.341 105 I HN 0.318 nan 8.210 nan 0.000 0.455 106 L N 7.094 128.304 121.223 -0.023 0.000 2.317 106 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 106 L C -0.779 176.263 176.870 0.286 0.000 1.024 106 L CA -0.221 54.632 54.840 0.021 0.000 0.810 106 L CB 0.998 42.952 42.059 -0.174 0.000 1.240 106 L HN 0.570 nan 8.230 nan 0.000 0.427 107 H N 0.618 119.805 119.070 0.196 0.000 3.016 107 H HA 0.712 5.268 4.556 -0.000 0.000 0.362 107 H C -0.997 174.426 175.328 0.159 0.000 1.233 107 H CA -0.258 55.892 56.048 0.170 0.000 1.124 107 H CB 1.718 31.512 29.762 0.054 0.000 1.850 107 H HN 0.663 nan 8.280 nan 0.000 0.549 108 T N 0.582 114.850 114.554 -0.477 0.000 2.918 108 T HA 0.396 4.746 4.350 -0.000 0.000 0.286 108 T C -0.129 174.337 174.700 -0.391 0.000 1.026 108 T CA -0.950 60.981 62.100 -0.282 0.000 1.031 108 T CB 2.043 70.618 68.868 -0.490 0.000 1.046 108 T HN 0.493 nan 8.240 nan 0.000 0.479 109 D N -0.882 119.547 120.400 0.049 0.000 2.511 109 D HA 0.171 4.811 4.640 -0.000 0.000 0.276 109 D C 0.162 176.560 176.300 0.163 0.000 1.220 109 D CA -0.613 53.446 54.000 0.099 0.000 1.077 109 D CB 0.348 41.283 40.800 0.224 0.000 1.126 109 D HN 0.599 nan 8.370 nan 0.000 0.583 110 H N -0.193 119.018 119.070 0.235 0.000 3.167 110 H HA -0.132 4.424 4.556 -0.000 0.000 0.263 110 H C -0.153 175.295 175.328 0.199 0.000 0.830 110 H CA 0.531 56.680 56.048 0.167 0.000 1.436 110 H CB -0.300 29.518 29.762 0.092 0.000 1.325 110 H HN 0.108 nan 8.280 nan 0.000 0.520 111 C N 4.777 124.208 119.300 0.217 0.000 2.321 111 C HA 0.655 5.115 4.460 -0.000 0.000 0.323 111 C C 0.636 175.685 174.990 0.098 0.000 1.191 111 C CA -0.284 58.860 59.018 0.210 0.000 1.455 111 C CB -0.902 26.922 27.740 0.140 0.000 2.083 111 C HN 0.892 nan 8.230 nan 0.000 0.442 112 A N 4.947 127.822 122.820 0.091 0.000 2.259 112 A HA 0.393 4.713 4.320 -0.000 0.000 0.278 112 A C 1.436 179.037 177.584 0.029 0.000 1.107 112 A CA -0.262 51.804 52.037 0.048 0.000 0.828 112 A CB 0.299 19.320 19.000 0.035 0.000 1.111 112 A HN 0.971 nan 8.150 nan 0.000 0.498 113 K N -0.062 120.350 120.400 0.020 0.000 2.044 113 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 113 K C 2.231 178.848 176.600 0.027 0.000 1.049 113 K CA 2.333 58.632 56.287 0.020 0.000 0.927 113 K CB -0.399 32.115 32.500 0.024 0.000 0.713 113 K HN 0.707 nan 8.250 nan 0.000 0.443 114 K N 0.830 121.245 120.400 0.024 0.000 2.211 114 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 114 K C 1.739 178.358 176.600 0.032 0.000 1.047 114 K CA 1.737 58.038 56.287 0.023 0.000 0.935 114 K CB -0.655 31.851 32.500 0.011 0.000 0.728 114 K HN 0.280 nan 8.250 nan 0.000 0.452 115 L N 0.378 121.629 121.223 0.046 0.000 2.700 115 L HA 0.270 4.610 4.340 -0.000 0.000 0.234 115 L C 1.775 178.718 176.870 0.121 0.000 1.156 115 L CA -0.180 54.708 54.840 0.081 0.000 0.946 115 L CB 0.051 42.165 42.059 0.092 0.000 1.216 115 L HN 0.188 nan 8.230 nan 0.000 0.493 116 L N 0.661 121.921 121.223 0.062 0.000 2.187 116 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 116 L C -0.335 176.575 176.870 0.067 0.000 1.100 116 L CA 1.161 56.013 54.840 0.021 0.000 0.765 116 L CB -1.276 40.791 42.059 0.012 0.000 0.904 116 L HN 0.275 nan 8.230 nan 0.000 0.437 117 P HA -0.204 nan 4.420 nan 0.000 0.222 117 P C 1.047 178.433 177.300 0.143 0.000 1.147 117 P CA 0.925 64.086 63.100 0.102 0.000 0.790 117 P CB -0.061 31.690 31.700 0.085 0.000 0.780 118 W N 0.807 122.071 121.300 -0.060 0.000 2.353 118 W HA -0.161 4.499 4.660 -0.000 0.000 0.319 118 W C 1.745 178.175 176.519 -0.148 0.000 1.207 118 W CA 1.236 58.527 57.345 -0.090 0.000 1.291 118 W CB -1.064 28.336 29.460 -0.100 0.000 1.159 118 W HN -0.218 nan 8.180 nan 0.000 0.478 119 I N 1.007 121.415 120.570 -0.270 0.000 2.315 119 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 119 I C 1.966 177.936 176.117 -0.244 0.000 1.117 119 I CA 1.694 62.660 61.300 -0.556 0.000 1.404 119 I CB -1.751 35.887 38.000 -0.602 0.000 1.071 119 I HN -0.010 nan 8.210 nan 0.000 0.419 120 D N 1.145 121.531 120.400 -0.023 0.000 2.133 120 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 120 D C 2.269 178.578 176.300 0.014 0.000 0.997 120 D CA 1.739 55.773 54.000 0.057 0.000 0.840 120 D CB -0.527 40.326 40.800 0.087 0.000 0.947 120 D HN 0.399 nan 8.370 nan 0.000 0.452 121 G N 0.333 109.138 108.800 0.009 0.000 2.421 121 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 121 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 121 G C 1.785 176.686 174.900 0.001 0.000 1.143 121 G CA 0.090 45.208 45.100 0.031 0.000 0.784 121 G HN 0.248 nan 8.290 nan 0.000 0.541 122 L N -0.124 121.026 121.223 -0.122 0.000 2.093 122 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 122 L C 2.800 179.678 176.870 0.012 0.000 1.085 122 L CA 0.430 55.202 54.840 -0.113 0.000 0.755 122 L CB -0.311 41.494 42.059 -0.423 0.000 0.904 122 L HN 0.192 nan 8.230 nan 0.000 0.435 123 L N -0.668 120.545 121.223 -0.015 0.000 2.109 123 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 123 L C 2.171 179.088 176.870 0.077 0.000 1.086 123 L CA 0.772 55.654 54.840 0.069 0.000 0.760 123 L CB -0.574 41.524 42.059 0.065 0.000 0.910 123 L HN 0.237 nan 8.230 nan 0.000 0.437 124 D N 0.543 120.979 120.400 0.061 0.000 2.123 124 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 124 D C 2.205 178.567 176.300 0.103 0.000 0.992 124 D CA 1.618 55.662 54.000 0.072 0.000 0.833 124 D CB 0.024 40.862 40.800 0.063 0.000 0.954 124 D HN 0.332 nan 8.370 nan 0.000 0.455 125 A N 0.628 123.518 122.820 0.116 0.000 1.897 125 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 125 A C 2.393 180.091 177.584 0.190 0.000 1.181 125 A CA 1.871 53.999 52.037 0.152 0.000 0.620 125 A CB -0.999 18.092 19.000 0.151 0.000 0.821 125 A HN 0.291 nan 8.150 nan 0.000 0.443 126 G N -0.365 108.550 108.800 0.190 0.000 2.440 126 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 126 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 126 G C 1.438 176.474 174.900 0.227 0.000 1.154 126 G CA 1.116 46.347 45.100 0.218 0.000 0.767 126 G HN 0.642 nan 8.290 nan 0.000 0.552 127 E N 0.010 120.309 120.200 0.165 0.000 2.150 127 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 127 E C 2.536 179.259 176.600 0.205 0.000 0.985 127 E CA 0.722 57.218 56.400 0.159 0.000 0.814 127 E CB 0.008 29.763 29.700 0.092 0.000 0.752 127 E HN 0.363 nan 8.360 nan 0.000 0.466 128 K N -0.404 120.103 120.400 0.178 0.000 2.057 128 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 128 K C 2.075 178.787 176.600 0.187 0.000 1.050 128 K CA 1.274 57.657 56.287 0.160 0.000 0.935 128 K CB -0.165 32.416 32.500 0.134 0.000 0.715 128 K HN 0.151 nan 8.250 nan 0.000 0.439 129 H N -0.722 118.432 119.070 0.139 0.000 2.423 129 H HA -0.103 4.453 4.556 -0.000 0.000 0.297 129 H C 1.687 177.093 175.328 0.130 0.000 1.075 129 H CA 1.501 57.617 56.048 0.113 0.000 1.342 129 H CB 0.028 29.845 29.762 0.090 0.000 1.395 129 H HN 0.180 nan 8.280 nan 0.000 0.530 130 F N 0.301 120.331 119.950 0.133 0.000 2.259 130 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 130 F C 2.367 178.180 175.800 0.022 0.000 1.088 130 F CA 1.061 59.110 58.000 0.081 0.000 1.358 130 F CB -0.413 38.645 39.000 0.097 0.000 1.040 130 F HN 0.242 nan 8.300 nan 0.000 0.505 131 A N -0.090 122.810 122.820 0.133 0.000 1.968 131 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 131 A C 2.257 179.796 177.584 -0.075 0.000 1.169 131 A CA 1.274 53.326 52.037 0.025 0.000 0.638 131 A CB -1.215 17.835 19.000 0.084 0.000 0.812 131 A HN 0.414 nan 8.150 nan 0.000 0.446 132 A N -0.809 121.958 122.820 -0.089 0.000 2.021 132 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 132 A C 2.147 179.607 177.584 -0.207 0.000 1.163 132 A CA 2.071 54.025 52.037 -0.139 0.000 0.676 132 A CB -0.454 18.460 19.000 -0.144 0.000 0.818 132 A HN 0.741 nan 8.150 nan 0.000 0.453 133 T N -6.649 107.742 114.554 -0.271 0.000 2.958 133 T HA 0.421 4.771 4.350 -0.000 0.000 0.256 133 T C 1.399 175.941 174.700 -0.263 0.000 0.983 133 T CA 1.112 63.059 62.100 -0.256 0.000 0.924 133 T CB 0.321 69.009 68.868 -0.300 0.000 1.136 133 T HN 1.653 nan 8.240 nan 0.000 0.506 134 G N 1.495 110.025 108.800 -0.451 0.000 2.162 134 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 134 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 134 G C -0.108 174.506 174.900 -0.476 0.000 0.976 134 G CA 0.470 45.150 45.100 -0.701 0.000 0.655 134 G HN 0.726 nan 8.290 nan 0.000 0.533 135 K N 0.803 121.144 120.400 -0.097 0.000 2.371 135 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 135 K C -2.536 174.372 176.600 0.513 0.000 0.934 135 K CA -2.134 54.310 56.287 0.261 0.000 0.798 135 K CB 3.118 35.767 32.500 0.249 0.000 1.204 135 K HN 0.007 nan 8.250 nan 0.000 0.427 136 P HA 0.023 nan 4.420 nan 0.000 0.274 136 P C 0.311 177.763 177.300 0.253 0.000 1.246 136 P CA -0.469 62.867 63.100 0.394 0.000 0.795 136 P CB 0.846 32.681 31.700 0.226 0.000 1.006 137 L N 0.916 122.187 121.223 0.079 0.000 2.027 137 L HA 0.125 4.465 4.340 -0.000 0.000 0.206 137 L C 0.782 177.610 176.870 -0.070 0.000 1.074 137 L CA 1.762 56.453 54.840 -0.249 0.000 0.745 137 L CB -0.750 41.203 42.059 -0.177 0.000 0.898 137 L HN 0.210 nan 8.230 nan 0.000 0.433 138 F N -1.578 118.374 119.950 0.003 0.000 2.432 138 F HA 0.276 4.803 4.527 -0.000 0.000 0.329 138 F C 1.749 177.501 175.800 -0.080 0.000 1.076 138 F CA -0.133 57.830 58.000 -0.062 0.000 1.018 138 F CB 1.469 40.328 39.000 -0.235 0.000 1.201 138 F HN -0.250 nan 8.300 nan 0.000 0.489 139 S N 0.026 115.784 115.700 0.097 0.000 2.387 139 S HA -0.007 4.463 4.470 -0.000 0.000 0.226 139 S C 0.183 174.802 174.600 0.032 0.000 1.026 139 S CA 0.884 59.112 58.200 0.046 0.000 0.972 139 S CB -0.176 63.033 63.200 0.015 0.000 0.814 139 S HN 0.633 nan 8.310 nan 0.000 0.477 140 S N 0.339 116.059 115.700 0.034 0.000 2.596 140 S HA 0.620 5.090 4.470 -0.000 0.000 0.270 140 S C -1.523 172.937 174.600 -0.233 0.000 1.155 140 S CA -1.051 57.171 58.200 0.037 0.000 0.827 140 S CB 1.630 65.000 63.200 0.282 0.000 1.130 140 S HN 0.265 nan 8.310 nan 0.000 0.467 141 H N 0.465 119.549 119.070 0.024 0.000 2.865 141 H HA 0.516 5.072 4.556 -0.000 0.000 0.372 141 H C -1.013 174.241 175.328 -0.123 0.000 1.173 141 H CA -0.806 55.086 56.048 -0.260 0.000 1.147 141 H CB 1.892 31.447 29.762 -0.344 0.000 1.805 141 H HN 0.716 nan 8.280 nan 0.000 0.553 142 M N 2.619 122.143 119.600 -0.125 0.000 2.157 142 M HA 0.404 4.884 4.480 -0.000 0.000 0.354 142 M C -1.194 175.072 176.300 -0.057 0.000 1.170 142 M CA -0.504 54.800 55.300 0.007 0.000 1.060 142 M CB 0.374 32.985 32.600 0.019 0.000 1.615 142 M HN 0.428 nan 8.290 nan 0.000 0.460 143 I N 4.397 124.948 120.570 -0.032 0.000 2.382 143 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 143 I C -0.843 175.267 176.117 -0.012 0.000 1.007 143 I CA -0.539 60.709 61.300 -0.086 0.000 1.142 143 I CB 1.472 39.362 38.000 -0.182 0.000 1.289 143 I HN 0.571 nan 8.210 nan 0.000 0.453 144 D N 8.293 128.704 120.400 0.018 0.000 2.485 144 D HA 0.280 4.920 4.640 -0.000 0.000 0.229 144 D C -0.159 176.169 176.300 0.045 0.000 1.101 144 D CA -0.182 53.854 54.000 0.060 0.000 0.906 144 D CB 0.837 41.725 40.800 0.147 0.000 1.019 144 D HN 0.433 nan 8.370 nan 0.000 0.516 145 L N 2.969 124.212 121.223 0.033 0.000 3.034 145 L HA 0.110 4.450 4.340 -0.000 0.000 0.245 145 L C 1.779 178.669 176.870 0.033 0.000 1.295 145 L CA -0.206 54.652 54.840 0.029 0.000 1.068 145 L CB 0.149 42.224 42.059 0.027 0.000 1.426 145 L HN 0.280 nan 8.230 nan 0.000 0.531 146 S N -1.723 113.998 115.700 0.036 0.000 2.515 146 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 146 S C 1.711 176.323 174.600 0.021 0.000 0.987 146 S CA 0.960 59.179 58.200 0.032 0.000 0.936 146 S CB -0.062 63.159 63.200 0.035 0.000 0.766 146 S HN 0.542 nan 8.310 nan 0.000 0.528 147 E N 1.162 121.372 120.200 0.017 0.000 2.371 147 E HA 0.132 4.481 4.350 -0.000 0.000 0.194 147 E C 0.869 177.475 176.600 0.009 0.000 1.012 147 E CA 0.522 56.928 56.400 0.009 0.000 0.860 147 E CB -0.356 29.347 29.700 0.004 0.000 0.811 147 E HN 0.681 nan 8.360 nan 0.000 0.502 148 E N 0.653 120.861 120.200 0.014 0.000 2.351 148 E HA 0.318 4.668 4.350 -0.000 0.000 0.255 148 E C 0.538 177.143 176.600 0.009 0.000 1.188 148 E CA 0.078 56.486 56.400 0.013 0.000 0.940 148 E CB 0.993 30.706 29.700 0.021 0.000 1.094 148 E HN 0.398 nan 8.360 nan 0.000 0.474 149 S N 0.047 115.749 115.700 0.004 0.000 2.584 149 S HA 0.010 4.480 4.470 -0.000 0.000 0.270 149 S C 1.241 175.838 174.600 -0.005 0.000 1.346 149 S CA -0.657 57.537 58.200 -0.010 0.000 1.018 149 S CB 0.563 63.753 63.200 -0.017 0.000 0.899 149 S HN 0.462 nan 8.310 nan 0.000 0.542 150 L N 1.616 122.821 121.223 -0.030 0.000 2.010 150 L HA -0.214 4.126 4.340 -0.000 0.000 0.219 150 L C 2.881 179.765 176.870 0.023 0.000 1.077 150 L CA 2.590 57.414 54.840 -0.028 0.000 0.773 150 L CB -1.272 40.701 42.059 -0.143 0.000 0.892 150 L HN 1.034 nan 8.230 nan 0.000 0.436 151 Q N -0.989 118.795 119.800 -0.027 0.000 2.084 151 Q HA -0.294 4.046 4.340 -0.000 0.000 0.202 151 Q C 2.167 178.226 176.000 0.100 0.000 0.978 151 Q CA 2.130 57.976 55.803 0.072 0.000 0.844 151 Q CB -0.152 28.600 28.738 0.023 0.000 0.898 151 Q HN 0.715 nan 8.270 nan 0.000 0.426 152 E N 0.113 120.346 120.200 0.055 0.000 2.112 152 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 152 E C 1.837 178.472 176.600 0.058 0.000 0.979 152 E CA 1.159 57.590 56.400 0.051 0.000 0.814 152 E CB -0.216 29.504 29.700 0.034 0.000 0.762 152 E HN 0.339 nan 8.360 nan 0.000 0.460 153 N N 0.923 119.657 118.700 0.057 0.000 2.018 153 N HA -0.183 4.557 4.740 -0.000 0.000 0.196 153 N C 1.645 177.193 175.510 0.063 0.000 1.043 153 N CA 1.945 55.029 53.050 0.056 0.000 0.856 153 N CB -0.230 38.290 38.487 0.054 0.000 1.042 153 N HN 0.252 nan 8.380 nan 0.000 0.423 154 I N 1.118 121.742 120.570 0.089 0.000 2.353 154 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 154 I C 2.255 178.391 176.117 0.032 0.000 1.119 154 I CA 0.823 62.157 61.300 0.057 0.000 1.417 154 I CB -1.362 36.699 38.000 0.102 0.000 1.078 154 I HN 0.303 nan 8.210 nan 0.000 0.421 155 E N 1.066 121.301 120.200 0.058 0.000 2.038 155 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 155 E C 2.358 178.988 176.600 0.049 0.000 1.000 155 E CA 1.452 57.877 56.400 0.042 0.000 0.803 155 E CB -0.060 29.670 29.700 0.051 0.000 0.750 155 E HN 0.403 nan 8.360 nan 0.000 0.448 156 I N 0.355 120.970 120.570 0.075 0.000 2.252 156 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 156 I C 2.423 178.655 176.117 0.191 0.000 1.102 156 I CA 0.522 61.902 61.300 0.134 0.000 1.385 156 I CB -0.235 37.847 38.000 0.137 0.000 1.064 156 I HN 0.306 nan 8.210 nan 0.000 0.414 157 C N 0.243 119.611 119.300 0.113 0.000 2.425 157 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 157 C C 3.186 178.226 174.990 0.084 0.000 1.280 157 C CA 1.194 60.272 59.018 0.099 0.000 1.744 157 C CB -0.990 26.762 27.740 0.020 0.000 1.989 157 C HN 0.499 nan 8.230 nan 0.000 0.491 158 S N 0.867 116.580 115.700 0.021 0.000 2.368 158 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 158 S C 2.360 176.958 174.600 -0.002 0.000 1.030 158 S CA 2.029 60.218 58.200 -0.017 0.000 0.999 158 S CB -0.509 62.662 63.200 -0.048 0.000 0.844 158 S HN 0.822 nan 8.310 nan 0.000 0.459 159 K N 0.766 121.164 120.400 -0.003 0.000 2.063 159 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 159 K C 1.795 178.302 176.600 -0.154 0.000 1.048 159 K CA 1.873 58.107 56.287 -0.088 0.000 0.928 159 K CB -1.519 30.909 32.500 -0.120 0.000 0.713 159 K HN 0.542 nan 8.250 nan 0.000 0.442 160 Y N -0.081 120.208 120.300 -0.017 0.000 2.200 160 Y HA -0.049 4.501 4.550 -0.000 0.000 0.290 160 Y C 2.337 178.234 175.900 -0.004 0.000 1.137 160 Y CA 1.312 59.405 58.100 -0.012 0.000 1.163 160 Y CB -0.264 38.189 38.460 -0.011 0.000 0.988 160 Y HN 0.221 nan 8.280 nan 0.000 0.518 161 L N 0.592 121.899 121.223 0.141 0.000 2.083 161 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 161 L C 2.201 179.094 176.870 0.039 0.000 1.083 161 L CA 1.887 56.780 54.840 0.089 0.000 0.752 161 L CB -0.730 41.365 42.059 0.061 0.000 0.899 161 L HN 0.307 nan 8.230 nan 0.000 0.433 162 E N -0.623 119.579 120.200 0.004 0.000 2.110 162 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 162 E C 2.397 178.978 176.600 -0.032 0.000 0.988 162 E CA 1.095 57.482 56.400 -0.022 0.000 0.804 162 E CB -0.119 29.556 29.700 -0.041 0.000 0.745 162 E HN 0.519 nan 8.360 nan 0.000 0.458 163 R N -0.198 120.276 120.500 -0.043 0.000 2.093 163 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 163 R C 2.315 178.601 176.300 -0.023 0.000 1.101 163 R CA 1.129 57.199 56.100 -0.050 0.000 0.979 163 R CB -0.063 30.186 30.300 -0.086 0.000 0.877 163 R HN 0.226 nan 8.270 nan 0.000 0.441 164 M N 0.490 120.105 119.600 0.025 0.000 2.159 164 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 164 M C 2.259 178.550 176.300 -0.016 0.000 1.063 164 M CA 2.003 57.322 55.300 0.032 0.000 1.110 164 M CB -0.003 32.654 32.600 0.096 0.000 1.374 164 M HN 0.241 nan 8.290 nan 0.000 0.411 165 S N 0.099 115.794 115.700 -0.009 0.000 2.453 165 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 165 S C 1.676 176.240 174.600 -0.060 0.000 1.005 165 S CA 0.617 58.807 58.200 -0.017 0.000 0.949 165 S CB -0.378 62.826 63.200 0.007 0.000 0.774 165 S HN 0.440 nan 8.310 nan 0.000 0.510 166 K N 1.502 121.848 120.400 -0.089 0.000 2.209 166 K HA 0.060 4.380 4.320 -0.000 0.000 0.204 166 K C 1.503 177.919 176.600 -0.305 0.000 1.048 166 K CA 1.435 57.642 56.287 -0.133 0.000 0.940 166 K CB -0.449 31.980 32.500 -0.118 0.000 0.729 166 K HN 0.735 nan 8.250 nan 0.000 0.451 167 I N -3.424 116.908 120.570 -0.397 0.000 3.736 167 I HA 0.369 4.539 4.170 -0.000 0.000 0.338 167 I C 0.332 176.241 176.117 -0.347 0.000 1.558 167 I CA -0.274 60.536 61.300 -0.817 0.000 1.147 167 I CB 0.244 37.733 38.000 -0.851 0.000 1.275 167 I HN 0.143 nan 8.210 nan 0.000 0.454 168 G N 1.906 110.618 108.800 -0.145 0.000 2.168 168 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 168 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 168 G C 0.056 174.959 174.900 0.005 0.000 0.997 168 G CA 0.635 45.727 45.100 -0.012 0.000 0.708 168 G HN 0.538 nan 8.290 nan 0.000 0.520 169 M N -0.054 119.543 119.600 -0.005 0.000 2.368 169 M HA 0.527 5.007 4.480 -0.000 0.000 0.311 169 M C 0.479 176.803 176.300 0.041 0.000 1.168 169 M CA -0.208 55.103 55.300 0.018 0.000 1.044 169 M CB 1.465 34.072 32.600 0.012 0.000 1.506 169 M HN 0.047 nan 8.290 nan 0.000 0.475 170 T N 1.817 116.404 114.554 0.055 0.000 2.859 170 T HA 0.595 4.945 4.350 -0.000 0.000 0.281 170 T C -1.250 173.531 174.700 0.134 0.000 1.005 170 T CA -0.602 61.555 62.100 0.096 0.000 1.025 170 T CB 1.307 70.233 68.868 0.097 0.000 0.977 170 T HN 0.379 nan 8.240 nan 0.000 0.458 171 L N 2.954 124.282 121.223 0.174 0.000 2.307 171 L HA 0.549 4.889 4.340 -0.000 0.000 0.284 171 L C -0.125 176.876 176.870 0.218 0.000 1.023 171 L CA -0.419 54.532 54.840 0.186 0.000 0.810 171 L CB 1.358 43.516 42.059 0.165 0.000 1.231 171 L HN 0.639 nan 8.230 nan 0.000 0.423 172 E N 5.667 126.001 120.200 0.224 0.000 2.134 172 E HA 0.475 4.825 4.350 -0.000 0.000 0.278 172 E C -0.886 175.813 176.600 0.166 0.000 0.959 172 E CA -0.644 55.889 56.400 0.222 0.000 0.783 172 E CB 1.014 30.890 29.700 0.294 0.000 1.095 172 E HN 0.674 nan 8.360 nan 0.000 0.399 173 I N 0.396 121.058 120.570 0.153 0.000 2.947 173 I HA 0.633 4.803 4.170 -0.000 0.000 0.314 173 I C -0.539 175.644 176.117 0.110 0.000 1.028 173 I CA -0.900 60.462 61.300 0.103 0.000 1.077 173 I CB 1.889 39.930 38.000 0.068 0.000 1.274 173 I HN 0.480 nan 8.210 nan 0.000 0.485 174 E N 2.906 123.155 120.200 0.081 0.000 2.293 174 E HA 0.631 4.981 4.350 -0.000 0.000 0.270 174 E C -1.882 174.762 176.600 0.072 0.000 0.879 174 E CA -0.842 55.602 56.400 0.073 0.000 0.756 174 E CB 2.354 32.077 29.700 0.038 0.000 1.208 174 E HN 0.706 nan 8.360 nan 0.000 0.428 175 L N 3.759 125.028 121.223 0.078 0.000 2.471 175 L HA 0.650 4.990 4.340 -0.000 0.000 0.263 175 L C -0.309 176.593 176.870 0.053 0.000 0.985 175 L CA -0.523 54.359 54.840 0.071 0.000 0.868 175 L CB 1.749 43.864 42.059 0.093 0.000 1.203 175 L HN 0.805 nan 8.230 nan 0.000 0.429 176 G N 1.801 110.625 108.800 0.041 0.000 3.069 176 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 176 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 176 G C -0.364 174.550 174.900 0.023 0.000 1.161 176 G CA -0.863 44.258 45.100 0.035 0.000 0.804 176 G HN 0.669 nan 8.290 nan 0.000 0.608 177 C N 1.671 120.984 119.300 0.022 0.000 2.649 177 C HA 0.741 5.201 4.460 -0.000 0.000 0.377 177 C C 2.018 177.014 174.990 0.010 0.000 1.321 177 C CA 0.252 59.279 59.018 0.015 0.000 2.368 177 C CB 0.700 28.444 27.740 0.006 0.000 2.597 177 C HN 0.932 nan 8.230 nan 0.000 0.678 178 T N -0.289 114.283 114.554 0.031 0.000 2.925 178 T HA 0.434 4.783 4.350 -0.000 0.000 0.245 178 T C 0.895 175.624 174.700 0.049 0.000 1.025 178 T CA 1.215 63.343 62.100 0.048 0.000 1.149 178 T CB -0.400 68.601 68.868 0.222 0.000 0.866 178 T HN 1.682 nan 8.240 nan 0.000 0.437 179 G N -0.169 108.676 108.800 0.075 0.000 3.444 179 G HA2 0.411 4.371 3.960 -0.000 0.000 0.685 179 G HA3 0.411 4.371 3.960 -0.000 0.000 0.685 179 G C 0.565 175.554 174.900 0.148 0.000 1.145 179 G CA -0.453 44.679 45.100 0.054 0.000 0.973 179 G HN 1.160 nan 8.290 nan 0.000 0.525 180 G N 0.800 109.650 108.800 0.083 0.000 2.137 180 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.237 180 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.237 180 G C 0.224 175.101 174.900 -0.038 0.000 1.002 180 G CA 0.874 46.037 45.100 0.104 0.000 0.702 180 G HN 1.241 nan 8.290 nan 0.000 0.515 181 E N 0.564 120.640 120.200 -0.207 0.000 2.383 181 E HA 0.370 4.720 4.350 -0.000 0.000 0.264 181 E C 0.737 177.176 176.600 -0.270 0.000 1.050 181 E CA -0.332 55.777 56.400 -0.484 0.000 0.896 181 E CB 1.028 30.364 29.700 -0.607 0.000 0.982 181 E HN 0.578 nan 8.360 nan 0.000 0.424 196 Y N -0.483 119.798 120.300 -0.032 0.000 2.609 196 Y HA 0.845 5.395 4.550 -0.000 0.000 0.342 196 Y C 0.835 176.721 175.900 -0.023 0.000 1.058 196 Y CA -1.298 56.785 58.100 -0.027 0.000 1.055 196 Y CB 2.186 40.629 38.460 -0.029 0.000 1.292 196 Y HN 0.489 nan 8.280 nan 0.000 0.476 197 T N 2.473 117.095 114.554 0.114 0.000 2.856 197 T HA 0.385 4.735 4.350 -0.000 0.000 0.292 197 T C -0.361 174.360 174.700 0.035 0.000 0.980 197 T CA -0.714 61.417 62.100 0.052 0.000 1.091 197 T CB 0.434 69.307 68.868 0.008 0.000 0.936 197 T HN 0.347 nan 8.240 nan 0.000 0.503 198 Q N 2.765 122.570 119.800 0.007 0.000 2.235 198 Q HA 0.236 4.576 4.340 -0.000 0.000 0.256 198 Q C -1.740 174.212 176.000 -0.080 0.000 0.951 198 Q CA -2.387 53.390 55.803 -0.043 0.000 0.890 198 Q CB 1.363 30.066 28.738 -0.059 0.000 1.279 198 Q HN 0.301 nan 8.270 nan 0.000 0.444 199 P HA -0.180 nan 4.420 nan 0.000 0.218 199 P C 0.261 177.335 177.300 -0.377 0.000 1.148 199 P CA 1.263 64.203 63.100 -0.266 0.000 0.822 199 P CB 0.416 31.854 31.700 -0.436 0.000 0.784 200 E N -0.710 119.256 120.200 -0.390 0.000 2.152 200 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 200 E C 1.620 178.224 176.600 0.005 0.000 0.983 200 E CA 1.032 57.292 56.400 -0.233 0.000 0.818 200 E CB -0.913 28.701 29.700 -0.143 0.000 0.758 200 E HN 0.256 nan 8.360 nan 0.000 0.467 201 D N -0.232 120.167 120.400 -0.001 0.000 2.097 201 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 201 D C 1.920 178.313 176.300 0.156 0.000 0.989 201 D CA 0.821 54.867 54.000 0.077 0.000 0.827 201 D CB -0.256 40.566 40.800 0.037 0.000 0.966 201 D HN 0.012 nan 8.370 nan 0.000 0.456 202 V N 0.915 120.908 119.914 0.131 0.000 2.332 202 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 202 V C 2.085 178.318 176.094 0.233 0.000 1.055 202 V CA 2.048 64.463 62.300 0.190 0.000 1.038 202 V CB -0.551 31.393 31.823 0.202 0.000 0.651 202 V HN 0.155 nan 8.190 nan 0.000 0.450 203 D N -1.068 119.479 120.400 0.244 0.000 2.117 203 D HA -0.268 4.372 4.640 -0.000 0.000 0.197 203 D C 2.033 178.533 176.300 0.333 0.000 0.987 203 D CA 1.538 55.746 54.000 0.346 0.000 0.829 203 D CB -0.250 40.866 40.800 0.526 0.000 0.961 203 D HN 0.550 nan 8.370 nan 0.000 0.460 204 Y N 0.482 120.879 120.300 0.162 0.000 2.224 204 Y HA -0.094 4.456 4.550 -0.000 0.000 0.289 204 Y C 2.087 178.017 175.900 0.049 0.000 1.146 204 Y CA 1.793 59.957 58.100 0.107 0.000 1.182 204 Y CB -0.484 38.016 38.460 0.067 0.000 0.983 204 Y HN 0.051 nan 8.280 nan 0.000 0.524 205 A N -0.449 122.447 122.820 0.126 0.000 1.898 205 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 205 A C 2.123 179.572 177.584 -0.226 0.000 1.181 205 A CA 1.535 53.529 52.037 -0.071 0.000 0.620 205 A CB -1.567 17.454 19.000 0.034 0.000 0.819 205 A HN 0.736 nan 8.150 nan 0.000 0.442 206 Y N 1.437 121.661 120.300 -0.126 0.000 2.128 206 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 206 Y C 2.578 178.393 175.900 -0.142 0.000 1.154 206 Y CA 2.510 60.569 58.100 -0.068 0.000 1.149 206 Y CB -0.771 37.699 38.460 0.016 0.000 0.976 206 Y HN 0.302 nan 8.280 nan 0.000 0.505 207 T N 0.826 115.276 114.554 -0.174 0.000 2.652 207 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 207 T C 1.629 176.122 174.700 -0.345 0.000 1.039 207 T CA 1.725 63.684 62.100 -0.235 0.000 1.153 207 T CB -0.231 68.625 68.868 -0.021 0.000 0.863 207 T HN 0.406 nan 8.240 nan 0.000 0.428 208 E N 1.080 121.022 120.200 -0.429 0.000 2.072 208 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 208 E C 2.391 178.778 176.600 -0.355 0.000 0.985 208 E CA 0.758 56.915 56.400 -0.404 0.000 0.801 208 E CB -0.415 28.975 29.700 -0.517 0.000 0.750 208 E HN 0.463 nan 8.360 nan 0.000 0.452 209 L N 0.833 121.767 121.223 -0.481 0.000 2.109 209 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 209 L C 2.450 179.140 176.870 -0.300 0.000 1.086 209 L CA 0.714 55.246 54.840 -0.513 0.000 0.760 209 L CB -0.302 41.114 42.059 -1.072 0.000 0.910 209 L HN -0.027 nan 8.230 nan 0.000 0.437 210 S N -0.200 115.318 115.700 -0.302 0.000 2.442 210 S HA -0.172 4.298 4.470 -0.000 0.000 0.236 210 S C 1.887 176.414 174.600 -0.122 0.000 1.007 210 S CA 1.130 59.235 58.200 -0.159 0.000 0.965 210 S CB -0.121 62.827 63.200 -0.421 0.000 0.773 210 S HN 0.311 nan 8.310 nan 0.000 0.504 211 K N 0.748 121.062 120.400 -0.144 0.000 2.148 211 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 211 K C 1.590 178.156 176.600 -0.058 0.000 1.050 211 K CA 0.897 57.130 56.287 -0.089 0.000 0.942 211 K CB -0.043 32.400 32.500 -0.095 0.000 0.724 211 K HN 0.279 nan 8.250 nan 0.000 0.446 212 I N -0.975 119.560 120.570 -0.059 0.000 2.385 212 I HA 0.028 4.198 4.170 -0.000 0.000 0.244 212 I C 0.930 177.048 176.117 0.002 0.000 1.089 212 I CA 0.620 61.902 61.300 -0.030 0.000 1.410 212 I CB -0.625 37.355 38.000 -0.033 0.000 1.117 212 I HN -0.026 nan 8.210 nan 0.000 0.429 213 S N 0.537 116.261 115.700 0.040 0.000 2.578 213 S HA 0.432 4.902 4.470 -0.000 0.000 0.272 213 S C -2.514 172.174 174.600 0.147 0.000 1.145 213 S CA -0.652 57.590 58.200 0.069 0.000 0.835 213 S CB 1.943 65.186 63.200 0.071 0.000 1.104 213 S HN -0.076 nan 8.310 nan 0.000 0.458 214 P HA 0.209 nan 4.420 nan 0.000 0.255 214 P C -0.171 176.996 177.300 -0.223 0.000 1.248 214 P CA -0.059 62.996 63.100 -0.075 0.000 0.807 214 P CB -0.064 31.585 31.700 -0.084 0.000 1.150 215 R N 1.323 121.811 120.500 -0.020 0.000 3.701 215 R HA 0.319 4.659 4.340 -0.000 0.000 0.210 215 R C -0.276 176.086 176.300 0.104 0.000 1.598 215 R CA -0.142 55.950 56.100 -0.013 0.000 1.427 215 R CB -0.782 29.541 30.300 0.038 0.000 1.339 215 R HN 0.217 nan 8.270 nan 0.000 0.720 216 F N -1.946 118.021 119.950 0.028 0.000 2.626 216 F HA 0.659 5.186 4.527 -0.000 0.000 0.311 216 F C -0.422 175.393 175.800 0.025 0.000 1.088 216 F CA -1.212 56.808 58.000 0.033 0.000 0.949 216 F CB 1.460 40.467 39.000 0.012 0.000 1.322 216 F HN -0.037 nan 8.300 nan 0.000 0.461 217 T N -0.519 114.180 114.554 0.241 0.000 2.896 217 T HA 0.814 5.164 4.350 -0.000 0.000 0.297 217 T C -1.171 173.648 174.700 0.199 0.000 1.108 217 T CA -0.721 61.433 62.100 0.090 0.000 1.004 217 T CB 1.947 70.805 68.868 -0.016 0.000 1.159 217 T HN 0.777 nan 8.240 nan 0.000 0.499 218 I N 1.360 122.028 120.570 0.163 0.000 2.466 218 I HA 0.601 4.771 4.170 -0.000 0.000 0.289 218 I C 0.005 176.320 176.117 0.330 0.000 1.026 218 I CA -1.303 60.156 61.300 0.263 0.000 1.078 218 I CB 1.934 40.119 38.000 0.308 0.000 1.249 218 I HN 0.969 nan 8.210 nan 0.000 0.429 219 A N 5.422 128.402 122.820 0.267 0.000 2.260 219 A HA 0.823 5.143 4.320 -0.000 0.000 0.312 219 A C -0.111 177.591 177.584 0.197 0.000 1.321 219 A CA -0.360 51.840 52.037 0.272 0.000 0.928 219 A CB 0.484 19.612 19.000 0.213 0.000 1.158 219 A HN 0.769 nan 8.150 nan 0.000 0.542 220 A N 2.733 125.659 122.820 0.176 0.000 2.317 220 A HA 0.722 5.042 4.320 -0.000 0.000 0.327 220 A C 0.361 177.985 177.584 0.066 0.000 1.178 220 A CA -0.461 51.614 52.037 0.063 0.000 0.817 220 A CB 0.670 19.568 19.000 -0.169 0.000 1.189 220 A HN 1.032 nan 8.150 nan 0.000 0.489 221 S N 0.721 116.409 115.700 -0.020 0.000 2.586 221 S HA 0.627 5.097 4.470 -0.000 0.000 0.274 221 S C -0.389 174.043 174.600 -0.280 0.000 1.281 221 S CA -0.276 57.823 58.200 -0.168 0.000 1.035 221 S CB 0.326 63.415 63.200 -0.186 0.000 0.962 221 S HN 1.295 nan 8.310 nan 0.000 0.512 222 F N -1.985 117.570 119.950 -0.659 0.000 2.617 222 F HA 0.625 5.152 4.527 -0.000 0.000 0.357 222 F C 0.635 175.962 175.800 -0.788 0.000 1.315 222 F CA -0.358 57.151 58.000 -0.819 0.000 1.055 222 F CB -0.064 38.623 39.000 -0.520 0.000 1.308 222 F HN 0.868 nan 8.300 nan 0.000 0.506 223 G N 1.355 109.546 108.800 -1.015 0.000 2.163 223 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.213 223 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.213 223 G C -0.550 174.092 174.900 -0.430 0.000 0.991 223 G CA -0.133 44.662 45.100 -0.509 0.000 0.653 223 G HN 0.712 nan 8.290 nan 0.000 0.518 224 N N 0.337 118.660 118.700 -0.629 0.000 2.518 224 N HA 0.614 5.354 4.740 -0.000 0.000 0.283 224 N C -0.004 175.366 175.510 -0.233 0.000 1.119 224 N CA 0.026 52.803 53.050 -0.455 0.000 0.983 224 N CB 2.259 40.341 38.487 -0.675 0.000 1.139 224 N HN 1.024 nan 8.380 nan 0.000 0.465 225 V N -1.840 118.004 119.914 -0.117 0.000 2.876 225 V HA 0.493 4.613 4.120 -0.000 0.000 0.312 225 V C -0.582 175.533 176.094 0.034 0.000 1.085 225 V CA -1.089 61.197 62.300 -0.023 0.000 0.945 225 V CB 0.998 32.802 31.823 -0.032 0.000 1.017 225 V HN 0.680 nan 8.190 nan 0.000 0.428 226 H N 2.361 121.514 119.070 0.139 0.000 2.803 226 H HA 0.673 5.229 4.556 -0.000 0.000 0.330 226 H C 0.865 176.311 175.328 0.196 0.000 1.057 226 H CA 1.921 58.058 56.048 0.148 0.000 1.458 226 H CB 0.885 30.706 29.762 0.098 0.000 1.470 226 H HN 1.552 nan 8.280 nan 0.000 0.560 227 G N 0.643 109.555 108.800 0.186 0.000 2.498 227 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.651 227 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.651 227 G C -1.589 173.216 174.900 -0.159 0.000 1.284 227 G CA -0.539 44.555 45.100 -0.010 0.000 0.950 227 G HN 0.658 nan 8.290 nan 0.000 0.511 228 V N 0.878 120.470 119.914 -0.537 0.000 2.638 228 V HA 0.786 4.906 4.120 -0.000 0.000 0.306 228 V C -0.860 174.758 176.094 -0.792 0.000 1.052 228 V CA -0.616 61.425 62.300 -0.431 0.000 0.885 228 V CB 1.560 33.238 31.823 -0.243 0.000 0.999 228 V HN 0.810 nan 8.190 nan 0.000 0.424 229 Y N 1.632 121.917 120.300 -0.025 0.000 2.605 229 Y HA 0.658 5.208 4.550 -0.000 0.000 0.343 229 Y C 0.612 176.495 175.900 -0.028 0.000 1.036 229 Y CA -1.082 57.003 58.100 -0.025 0.000 1.065 229 Y CB 1.083 39.534 38.460 -0.015 0.000 1.288 229 Y HN 0.562 nan 8.280 nan 0.000 0.481 230 K N 0.770 121.247 120.400 0.129 0.000 2.550 230 K HA 0.072 4.392 4.320 -0.000 0.000 0.280 230 K C -2.407 174.231 176.600 0.063 0.000 0.987 230 K CA -0.856 55.467 56.287 0.059 0.000 1.048 230 K CB -1.223 31.305 32.500 0.048 0.000 0.879 230 K HN 0.539 nan 8.250 nan 0.000 0.491 231 P HA 0.028 nan 4.420 nan 0.000 0.296 231 P C 0.620 177.941 177.300 0.035 0.000 1.447 231 P CA 1.210 64.330 63.100 0.033 0.000 0.750 231 P CB 0.029 31.739 31.700 0.017 0.000 1.451 232 G N -3.204 105.619 108.800 0.037 0.000 3.873 232 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.232 232 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.232 232 G C 1.127 176.043 174.900 0.026 0.000 1.097 232 G CA 0.408 45.526 45.100 0.030 0.000 0.889 232 G HN 0.323 nan 8.290 nan 0.000 0.532 233 N N 0.100 118.820 118.700 0.033 0.000 2.409 233 N HA 0.255 4.995 4.740 -0.000 0.000 0.179 233 N C 0.715 176.214 175.510 -0.017 0.000 1.032 233 N CA 1.222 54.277 53.050 0.008 0.000 0.898 233 N CB 0.205 38.703 38.487 0.018 0.000 0.971 233 N HN 0.113 nan 8.380 nan 0.000 0.441 234 V N 1.712 121.634 119.914 0.012 0.000 2.350 234 V HA 0.495 4.615 4.120 -0.000 0.000 0.276 234 V C -0.565 175.534 176.094 0.008 0.000 1.028 234 V CA -0.768 61.529 62.300 -0.007 0.000 0.860 234 V CB 1.149 32.990 31.823 0.030 0.000 0.990 234 V HN 0.284 nan 8.190 nan 0.000 0.453 235 V N 6.640 126.553 119.914 -0.002 0.000 2.444 235 V HA 0.510 4.630 4.120 -0.000 0.000 0.294 235 V C -0.123 175.976 176.094 0.009 0.000 1.022 235 V CA -0.553 61.757 62.300 0.018 0.000 0.850 235 V CB 1.629 33.472 31.823 0.032 0.000 0.992 235 V HN 0.630 nan 8.190 nan 0.000 0.426 236 L N 3.394 124.626 121.223 0.015 0.000 2.360 236 L HA 0.657 4.997 4.340 -0.000 0.000 0.271 236 L C 0.275 177.204 176.870 0.098 0.000 1.057 236 L CA -0.240 54.598 54.840 -0.004 0.000 0.803 236 L CB 1.880 43.946 42.059 0.011 0.000 1.207 236 L HN 0.613 nan 8.230 nan 0.000 0.445 237 T N 1.228 115.878 114.554 0.160 0.000 3.241 237 T HA 0.226 4.576 4.350 -0.000 0.000 0.387 237 T C -2.126 172.640 174.700 0.109 0.000 1.451 237 T CA -0.928 61.259 62.100 0.145 0.000 1.363 237 T CB 1.221 70.195 68.868 0.176 0.000 1.074 237 T HN 0.319 nan 8.240 nan 0.000 0.598 238 P HA -0.039 nan 4.420 nan 0.000 0.225 238 P C 1.720 178.862 177.300 -0.263 0.000 1.148 238 P CA 0.785 63.760 63.100 -0.209 0.000 0.779 238 P CB 0.100 31.820 31.700 0.032 0.000 0.780 239 T N -0.403 114.046 114.554 -0.175 0.000 2.849 239 T HA -0.126 4.223 4.350 -0.000 0.000 0.270 239 T C 1.553 176.067 174.700 -0.311 0.000 1.066 239 T CA 0.829 62.746 62.100 -0.305 0.000 1.130 239 T CB -0.616 68.182 68.868 -0.117 0.000 0.864 239 T HN -0.079 nan 8.240 nan 0.000 0.481 240 I N 1.158 121.590 120.570 -0.230 0.000 2.194 240 I HA -0.147 4.023 4.170 -0.000 0.000 0.246 240 I C 2.243 178.149 176.117 -0.352 0.000 1.093 240 I CA 1.364 62.535 61.300 -0.214 0.000 1.355 240 I CB -1.410 36.503 38.000 -0.146 0.000 1.046 240 I HN 0.348 nan 8.210 nan 0.000 0.413 241 L N -0.224 120.666 121.223 -0.556 0.000 2.027 241 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 241 L C 2.792 179.448 176.870 -0.358 0.000 1.074 241 L CA 1.202 55.650 54.840 -0.653 0.000 0.745 241 L CB -0.723 40.879 42.059 -0.762 0.000 0.898 241 L HN 0.193 nan 8.230 nan 0.000 0.433 242 R N 0.486 120.608 120.500 -0.630 0.000 2.091 242 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 242 R C 1.834 177.981 176.300 -0.255 0.000 1.136 242 R CA 2.125 57.859 56.100 -0.610 0.000 0.959 242 R CB -0.225 29.416 30.300 -1.099 0.000 0.856 242 R HN 0.367 nan 8.270 nan 0.000 0.437 243 D N -0.270 119.995 120.400 -0.225 0.000 2.144 243 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 243 D C 1.933 178.235 176.300 0.003 0.000 0.978 243 D CA 1.295 55.245 54.000 -0.084 0.000 0.833 243 D CB -0.137 40.615 40.800 -0.079 0.000 0.961 243 D HN 0.189 nan 8.370 nan 0.000 0.470 244 S N 0.677 116.372 115.700 -0.008 0.000 2.371 244 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 244 S C 1.928 176.624 174.600 0.161 0.000 1.029 244 S CA 0.681 58.946 58.200 0.108 0.000 0.978 244 S CB -0.053 63.255 63.200 0.179 0.000 0.833 244 S HN 0.268 nan 8.310 nan 0.000 0.466 245 Q N 0.962 120.843 119.800 0.135 0.000 2.061 245 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 245 Q C 2.070 178.078 176.000 0.014 0.000 0.984 245 Q CA 1.055 56.883 55.803 0.041 0.000 0.846 245 Q CB -0.387 28.339 28.738 -0.021 0.000 0.902 245 Q HN 0.473 nan 8.270 nan 0.000 0.421 246 E N 0.046 120.263 120.200 0.029 0.000 2.110 246 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 246 E C 1.798 178.439 176.600 0.069 0.000 0.988 246 E CA 0.706 57.135 56.400 0.047 0.000 0.804 246 E CB -0.386 29.344 29.700 0.049 0.000 0.745 246 E HN 0.412 nan 8.360 nan 0.000 0.458 247 Y N 1.325 121.622 120.300 -0.005 0.000 2.070 247 Y HA -0.257 4.293 4.550 -0.000 0.000 0.280 247 Y C 2.347 178.261 175.900 0.024 0.000 1.148 247 Y CA 1.582 59.689 58.100 0.012 0.000 1.125 247 Y CB -0.353 38.121 38.460 0.022 0.000 0.975 247 Y HN -0.186 nan 8.280 nan 0.000 0.492 248 V N -0.576 119.453 119.914 0.193 0.000 2.343 248 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 248 V C 2.390 178.471 176.094 -0.022 0.000 1.051 248 V CA 2.100 64.443 62.300 0.071 0.000 1.036 248 V CB -0.899 30.863 31.823 -0.101 0.000 0.654 248 V HN 0.432 nan 8.190 nan 0.000 0.451 249 S N -0.097 115.571 115.700 -0.054 0.000 2.359 249 S HA -0.242 4.228 4.470 -0.000 0.000 0.224 249 S C 2.367 176.939 174.600 -0.047 0.000 1.035 249 S CA 2.057 60.228 58.200 -0.048 0.000 1.018 249 S CB -0.513 62.674 63.200 -0.023 0.000 0.876 249 S HN 0.756 nan 8.310 nan 0.000 0.448 250 K N 1.842 122.193 120.400 -0.081 0.000 2.025 250 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 250 K C 1.874 178.370 176.600 -0.174 0.000 1.049 250 K CA 1.898 58.116 56.287 -0.115 0.000 0.933 250 K CB -0.909 31.511 32.500 -0.134 0.000 0.714 250 K HN 0.487 nan 8.250 nan 0.000 0.438 251 K N -0.701 119.536 120.400 -0.273 0.000 2.097 251 K HA -0.178 4.141 4.320 -0.000 0.000 0.206 251 K C 1.492 177.823 176.600 -0.449 0.000 1.049 251 K CA 1.762 57.814 56.287 -0.391 0.000 0.933 251 K CB -0.109 32.090 32.500 -0.501 0.000 0.717 251 K HN 0.707 nan 8.250 nan 0.000 0.442 252 H N -1.046 117.966 119.070 -0.097 0.000 2.755 252 H HA 0.102 4.657 4.556 -0.000 0.000 0.273 252 H C -0.274 175.034 175.328 -0.032 0.000 1.055 252 H CA -0.020 56.005 56.048 -0.038 0.000 1.191 252 H CB 0.466 30.216 29.762 -0.020 0.000 1.536 252 H HN 0.247 nan 8.280 nan 0.000 0.529 253 N N 1.305 120.012 118.700 0.011 0.000 2.681 253 N HA -0.159 4.581 4.740 -0.000 0.000 0.259 253 N C -1.165 174.360 175.510 0.025 0.000 1.066 253 N CA 0.176 53.231 53.050 0.007 0.000 0.717 253 N CB -1.203 37.286 38.487 0.003 0.000 0.885 253 N HN 0.301 nan 8.380 nan 0.000 0.547 254 L N 0.160 121.389 121.223 0.010 0.000 2.322 254 L HA 0.703 5.043 4.340 -0.000 0.000 0.269 254 L C -1.558 175.310 176.870 -0.003 0.000 1.012 254 L CA -2.085 52.751 54.840 -0.006 0.000 0.815 254 L CB 1.062 43.085 42.059 -0.061 0.000 1.295 254 L HN 0.035 nan 8.230 nan 0.000 0.438 255 P HA 0.005 nan 4.420 nan 0.000 0.270 255 P C -0.805 176.518 177.300 0.039 0.000 1.227 255 P CA -0.185 62.931 63.100 0.027 0.000 0.788 255 P CB 0.264 31.973 31.700 0.016 0.000 0.926 256 H N 1.646 120.701 119.070 -0.025 0.000 2.871 256 H HA 0.047 4.603 4.556 -0.000 0.000 0.355 256 H C 0.382 175.694 175.328 -0.028 0.000 1.092 256 H CA 0.719 56.757 56.048 -0.017 0.000 1.420 256 H CB -0.298 29.463 29.762 -0.002 0.000 1.400 256 H HN 0.273 nan 8.280 nan 0.000 0.604 257 N N 2.329 120.736 118.700 -0.489 0.000 2.699 257 N HA -0.207 4.533 4.740 -0.000 0.000 0.256 257 N C 0.260 175.645 175.510 -0.209 0.000 0.993 257 N CA 1.229 54.077 53.050 -0.336 0.000 0.759 257 N CB -1.096 37.218 38.487 -0.289 0.000 0.906 257 N HN 0.536 nan 8.380 nan 0.000 0.541 258 S N -0.944 114.637 115.700 -0.199 0.000 2.461 258 S HA 0.130 4.600 4.470 -0.000 0.000 0.228 258 S C 0.998 175.452 174.600 -0.243 0.000 1.005 258 S CA 0.148 58.239 58.200 -0.181 0.000 0.942 258 S CB 0.356 63.459 63.200 -0.161 0.000 0.776 258 S HN 0.361 nan 8.310 nan 0.000 0.514 259 L N 2.350 123.370 121.223 -0.338 0.000 2.375 259 L HA 0.318 4.658 4.340 -0.000 0.000 0.271 259 L C -0.144 176.395 176.870 -0.552 0.000 1.107 259 L CA -0.563 53.994 54.840 -0.472 0.000 0.806 259 L CB 0.391 42.046 42.059 -0.673 0.000 1.146 259 L HN 0.034 nan 8.230 nan 0.000 0.447 260 N N 2.281 120.678 118.700 -0.505 0.000 2.485 260 N HA 0.360 5.100 4.740 -0.000 0.000 0.243 260 N C -0.797 174.460 175.510 -0.422 0.000 0.987 260 N CA -0.173 52.603 53.050 -0.457 0.000 0.940 260 N CB 0.835 39.070 38.487 -0.419 0.000 1.122 260 N HN 0.223 nan 8.380 nan 0.000 0.509 261 F N 0.480 120.335 119.950 -0.158 0.000 2.380 261 F HA 0.486 5.013 4.527 -0.000 0.000 0.321 261 F C 0.768 176.514 175.800 -0.089 0.000 1.103 261 F CA -0.769 57.182 58.000 -0.082 0.000 1.067 261 F CB 0.992 39.952 39.000 -0.066 0.000 1.265 261 F HN -0.011 nan 8.300 nan 0.000 0.517 262 V N 2.421 122.506 119.914 0.285 0.000 2.656 262 V HA 0.301 4.421 4.120 -0.000 0.000 0.307 262 V C -1.185 175.129 176.094 0.367 0.000 1.051 262 V CA -0.857 61.567 62.300 0.206 0.000 0.893 262 V CB 2.018 33.953 31.823 0.187 0.000 0.999 262 V HN 0.471 nan 8.190 nan 0.000 0.426 263 F N 4.923 124.953 119.950 0.134 0.000 2.361 263 F HA 0.534 5.061 4.527 -0.000 0.000 0.364 263 F C 0.274 176.108 175.800 0.056 0.000 1.120 263 F CA -0.812 57.298 58.000 0.184 0.000 1.102 263 F CB 0.050 39.156 39.000 0.175 0.000 1.183 263 F HN 0.559 nan 8.300 nan 0.000 0.476 264 H N 2.725 122.014 119.070 0.364 0.000 2.505 264 H HA 0.357 4.913 4.556 -0.000 0.000 0.355 264 H C 0.960 176.316 175.328 0.046 0.000 1.179 264 H CA 0.457 56.589 56.048 0.139 0.000 1.343 264 H CB 1.310 31.140 29.762 0.112 0.000 1.501 264 H HN 0.859 nan 8.280 nan 0.000 0.569 265 G N 0.998 109.716 108.800 -0.137 0.000 2.221 265 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.265 265 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.265 265 G C 1.295 176.163 174.900 -0.054 0.000 1.041 265 G CA 0.549 45.546 45.100 -0.172 0.000 0.807 265 G HN 0.888 nan 8.290 nan 0.000 0.502 266 G N 0.005 108.663 108.800 -0.238 0.000 2.450 266 G HA2 0.094 4.054 3.960 -0.000 0.000 0.220 266 G HA3 0.094 4.054 3.960 -0.000 0.000 0.220 266 G C 1.173 175.952 174.900 -0.201 0.000 1.130 266 G CA 1.209 46.034 45.100 -0.458 0.000 0.760 266 G HN 1.076 nan 8.290 nan 0.000 0.557 267 S N 0.045 115.685 115.700 -0.100 0.000 2.558 267 S HA 0.384 4.854 4.470 -0.000 0.000 0.293 267 S C 1.501 176.090 174.600 -0.019 0.000 1.292 267 S CA 0.683 58.855 58.200 -0.046 0.000 1.063 267 S CB 0.723 63.916 63.200 -0.012 0.000 0.831 267 S HN 1.364 nan 8.310 nan 0.000 0.499 268 G N 2.510 111.302 108.800 -0.013 0.000 2.184 268 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 268 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 268 G C 0.244 175.164 174.900 0.034 0.000 0.975 268 G CA 0.248 45.352 45.100 0.007 0.000 0.642 268 G HN 0.716 nan 8.290 nan 0.000 0.536 269 S N 0.503 116.224 115.700 0.034 0.000 2.585 269 S HA 0.540 5.010 4.470 -0.000 0.000 0.273 269 S C 0.867 175.508 174.600 0.068 0.000 1.339 269 S CA 0.383 58.637 58.200 0.090 0.000 1.028 269 S CB 1.241 64.529 63.200 0.147 0.000 0.906 269 S HN 0.419 nan 8.310 nan 0.000 0.528 270 T N 2.025 116.633 114.554 0.089 0.000 2.813 270 T HA 0.295 4.645 4.350 -0.000 0.000 0.297 270 T C 1.556 176.298 174.700 0.070 0.000 1.036 270 T CA 0.084 62.225 62.100 0.068 0.000 1.044 270 T CB 0.613 69.523 68.868 0.071 0.000 0.993 270 T HN 0.695 nan 8.240 nan 0.000 0.535 271 A N 1.227 124.078 122.820 0.052 0.000 1.933 271 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 271 A C 2.169 179.787 177.584 0.057 0.000 1.175 271 A CA 1.742 53.808 52.037 0.048 0.000 0.628 271 A CB -0.627 18.395 19.000 0.037 0.000 0.814 271 A HN 0.729 nan 8.150 nan 0.000 0.444 272 Q N 0.026 119.861 119.800 0.058 0.000 2.187 272 Q HA -0.066 4.274 4.340 -0.000 0.000 0.199 272 Q C 1.686 177.729 176.000 0.073 0.000 0.957 272 Q CA 1.788 57.623 55.803 0.053 0.000 0.857 272 Q CB -0.291 28.473 28.738 0.044 0.000 0.929 272 Q HN 0.743 nan 8.270 nan 0.000 0.453 273 E N -0.210 120.054 120.200 0.108 0.000 2.153 273 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 273 E C 1.805 178.543 176.600 0.230 0.000 0.988 273 E CA 1.311 57.807 56.400 0.161 0.000 0.811 273 E CB -0.096 29.723 29.700 0.199 0.000 0.746 273 E HN 0.434 nan 8.360 nan 0.000 0.466 274 I N 1.175 121.875 120.570 0.216 0.000 2.233 274 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 274 I C 2.870 179.060 176.117 0.123 0.000 1.093 274 I CA 1.530 62.964 61.300 0.222 0.000 1.380 274 I CB -0.452 37.609 38.000 0.102 0.000 1.067 274 I HN 0.067 nan 8.210 nan 0.000 0.413 275 K N 0.428 120.865 120.400 0.063 0.000 2.063 275 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 275 K C 1.697 178.262 176.600 -0.057 0.000 1.048 275 K CA 2.203 58.497 56.287 0.011 0.000 0.928 275 K CB -1.176 31.328 32.500 0.006 0.000 0.713 275 K HN 0.342 nan 8.250 nan 0.000 0.442 276 D N 0.201 120.564 120.400 -0.062 0.000 2.117 276 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 276 D C 2.212 178.326 176.300 -0.310 0.000 0.987 276 D CA 1.653 55.531 54.000 -0.204 0.000 0.829 276 D CB -0.244 40.513 40.800 -0.072 0.000 0.961 276 D HN 0.411 nan 8.370 nan 0.000 0.460 277 S N 0.059 115.705 115.700 -0.091 0.000 2.368 277 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 277 S C 2.317 176.872 174.600 -0.076 0.000 1.030 277 S CA 0.472 58.614 58.200 -0.096 0.000 0.999 277 S CB -0.185 63.045 63.200 0.050 0.000 0.844 277 S HN 0.090 nan 8.310 nan 0.000 0.459 278 V N 2.486 122.380 119.914 -0.033 0.000 2.407 278 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 278 V C 2.581 178.608 176.094 -0.111 0.000 1.055 278 V CA 1.871 64.149 62.300 -0.036 0.000 1.049 278 V CB -0.973 30.850 31.823 0.000 0.000 0.662 278 V HN 0.707 nan 8.190 nan 0.000 0.455 279 S N -0.833 114.718 115.700 -0.249 0.000 2.481 279 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 279 S C 1.399 175.814 174.600 -0.309 0.000 0.996 279 S CA 0.833 58.851 58.200 -0.304 0.000 0.942 279 S CB -0.516 62.449 63.200 -0.392 0.000 0.768 279 S HN 0.616 nan 8.310 nan 0.000 0.520 280 Y N 1.949 122.227 120.300 -0.036 0.000 2.583 280 Y HA 0.516 5.066 4.550 -0.000 0.000 0.294 280 Y C 1.720 177.630 175.900 0.016 0.000 1.170 280 Y CA -1.274 56.797 58.100 -0.047 0.000 1.265 280 Y CB -0.549 37.841 38.460 -0.116 0.000 1.119 280 Y HN 0.362 nan 8.280 nan 0.000 0.522 281 G N -0.481 108.366 108.800 0.078 0.000 2.132 281 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.234 281 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.234 281 G C -0.126 174.816 174.900 0.070 0.000 0.989 281 G CA -0.007 45.111 45.100 0.030 0.000 0.676 281 G HN 0.137 nan 8.290 nan 0.000 0.522 282 V N 1.177 121.150 119.914 0.098 0.000 2.529 282 V HA 0.295 4.415 4.120 -0.000 0.000 0.292 282 V C 1.787 177.862 176.094 -0.032 0.000 1.028 282 V CA 0.776 63.131 62.300 0.091 0.000 1.074 282 V CB 1.453 33.364 31.823 0.146 0.000 0.958 282 V HN 1.039 nan 8.190 nan 0.000 0.481 283 V N 1.866 121.692 119.914 -0.147 0.000 3.605 283 V HA 0.453 4.573 4.120 -0.000 0.000 0.284 283 V C 0.400 176.386 176.094 -0.179 0.000 1.386 283 V CA 0.245 62.394 62.300 -0.252 0.000 1.053 283 V CB -0.139 31.343 31.823 -0.568 0.000 0.857 283 V HN 0.761 nan 8.190 nan 0.000 0.436 284 K N 0.970 121.293 120.400 -0.127 0.000 2.588 284 K HA 0.550 4.870 4.320 -0.000 0.000 0.250 284 K C -1.567 175.006 176.600 -0.046 0.000 0.972 284 K CA -0.557 55.677 56.287 -0.088 0.000 0.821 284 K CB 2.195 34.603 32.500 -0.154 0.000 1.249 284 K HN 0.301 nan 8.250 nan 0.000 0.442 285 M N 3.941 123.481 119.600 -0.101 0.000 2.227 285 M HA 0.394 4.874 4.480 -0.000 0.000 0.335 285 M C -1.368 174.794 176.300 -0.230 0.000 1.053 285 M CA -0.653 54.526 55.300 -0.202 0.000 0.973 285 M CB 1.236 33.632 32.600 -0.340 0.000 1.623 285 M HN 0.549 nan 8.290 nan 0.000 0.434 286 N N 4.977 123.528 118.700 -0.249 0.000 2.438 286 N HA 0.591 5.331 4.740 -0.000 0.000 0.282 286 N C -1.433 173.973 175.510 -0.174 0.000 1.037 286 N CA -0.051 52.876 53.050 -0.206 0.000 0.942 286 N CB 1.150 39.474 38.487 -0.272 0.000 1.136 286 N HN 0.571 nan 8.380 nan 0.000 0.481 287 I N 0.766 121.267 120.570 -0.116 0.000 2.498 287 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 287 I C 0.456 176.569 176.117 -0.008 0.000 1.032 287 I CA -0.317 60.935 61.300 -0.080 0.000 1.073 287 I CB 2.195 40.132 38.000 -0.104 0.000 1.251 287 I HN 0.436 nan 8.210 nan 0.000 0.426 288 D N 1.530 121.950 120.400 0.034 0.000 2.464 288 D HA -0.017 4.623 4.640 -0.000 0.000 0.272 288 D C 1.571 177.914 176.300 0.071 0.000 1.224 288 D CA 0.734 54.774 54.000 0.066 0.000 1.118 288 D CB 0.465 41.331 40.800 0.109 0.000 1.710 288 D HN 0.430 nan 8.370 nan 0.000 0.479 289 T N 0.686 115.283 114.554 0.072 0.000 2.746 289 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 289 T C 1.011 175.776 174.700 0.109 0.000 1.039 289 T CA 1.557 63.701 62.100 0.073 0.000 1.142 289 T CB -0.235 68.654 68.868 0.034 0.000 0.866 289 T HN 0.100 nan 8.240 nan 0.000 0.444 290 D N 0.928 121.381 120.400 0.089 0.000 2.224 290 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 290 D C 2.469 178.867 176.300 0.163 0.000 0.965 290 D CA 1.268 55.351 54.000 0.138 0.000 0.852 290 D CB -0.337 40.510 40.800 0.078 0.000 0.947 290 D HN 0.543 nan 8.370 nan 0.000 0.494 291 T N -1.873 112.742 114.554 0.101 0.000 3.014 291 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 291 T C 1.859 176.615 174.700 0.093 0.000 1.078 291 T CA 0.503 62.653 62.100 0.082 0.000 1.135 291 T CB -0.106 68.792 68.868 0.049 0.000 0.895 291 T HN 0.116 nan 8.240 nan 0.000 0.480 292 Q N -0.207 119.662 119.800 0.116 0.000 2.050 292 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 292 Q C 2.047 178.152 176.000 0.174 0.000 0.980 292 Q CA 1.442 57.317 55.803 0.121 0.000 0.840 292 Q CB -0.259 28.544 28.738 0.109 0.000 0.898 292 Q HN 0.735 nan 8.270 nan 0.000 0.424 293 W N 0.958 122.311 121.300 0.087 0.000 2.381 293 W HA -0.149 4.511 4.660 -0.000 0.000 0.301 293 W C 1.946 178.555 176.519 0.151 0.000 1.205 293 W CA 1.468 58.894 57.345 0.135 0.000 1.285 293 W CB -0.108 29.402 29.460 0.083 0.000 1.133 293 W HN 0.147 nan 8.180 nan 0.000 0.521 294 A N 0.814 123.580 122.820 -0.090 0.000 1.933 294 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 294 A C 1.914 179.380 177.584 -0.195 0.000 1.175 294 A CA 2.394 54.322 52.037 -0.181 0.000 0.628 294 A CB -1.249 17.761 19.000 0.016 0.000 0.814 294 A HN 0.328 nan 8.150 nan 0.000 0.444 295 T N -1.111 113.393 114.554 -0.083 0.000 2.674 295 T HA -0.195 4.155 4.350 -0.000 0.000 0.265 295 T C 1.634 176.289 174.700 -0.075 0.000 1.039 295 T CA 1.211 63.290 62.100 -0.037 0.000 1.150 295 T CB -0.410 68.486 68.868 0.046 0.000 0.864 295 T HN 0.751 nan 8.240 nan 0.000 0.427 296 W N 2.147 123.292 121.300 -0.258 0.000 2.342 296 W HA -0.150 4.510 4.660 0.000 0.000 0.297 296 W C 2.028 178.294 176.519 -0.422 0.000 1.213 296 W CA 1.508 58.673 57.345 -0.300 0.000 1.251 296 W CB -0.168 29.101 29.460 -0.318 0.000 1.136 296 W HN 0.390 nan 8.180 nan 0.000 0.526 297 E N -0.029 119.615 120.200 -0.927 0.000 2.106 297 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 297 E C 2.455 178.726 176.600 -0.547 0.000 0.984 297 E CA 1.435 57.269 56.400 -0.944 0.000 0.806 297 E CB -0.676 28.531 29.700 -0.822 0.000 0.750 297 E HN 0.287 nan 8.360 nan 0.000 0.458 298 G N 0.359 108.937 108.800 -0.370 0.000 2.422 298 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 298 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 298 G C 1.606 176.396 174.900 -0.183 0.000 1.146 298 G CA 0.912 45.895 45.100 -0.195 0.000 0.769 298 G HN 0.213 nan 8.290 nan 0.000 0.547 299 V N 0.578 120.309 119.914 -0.306 0.000 2.379 299 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 299 V C 2.630 178.479 176.094 -0.408 0.000 1.044 299 V CA 1.506 63.645 62.300 -0.268 0.000 1.036 299 V CB -0.395 31.261 31.823 -0.278 0.000 0.664 299 V HN 0.363 nan 8.190 nan 0.000 0.453 300 L N 0.925 121.620 121.223 -0.880 0.000 1.989 300 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 300 L C 2.239 179.002 176.870 -0.179 0.000 1.071 300 L CA 2.117 56.567 54.840 -0.650 0.000 0.749 300 L CB -0.910 40.684 42.059 -0.774 0.000 0.890 300 L HN 0.281 nan 8.230 nan 0.000 0.431 301 N N -1.318 117.280 118.700 -0.170 0.000 2.223 301 N HA -0.260 4.480 4.740 -0.000 0.000 0.185 301 N C 1.802 177.322 175.510 0.016 0.000 1.016 301 N CA 1.691 54.711 53.050 -0.050 0.000 0.863 301 N CB -0.578 37.883 38.487 -0.043 0.000 0.983 301 N HN 0.603 nan 8.380 nan 0.000 0.429 302 Y N 0.381 120.647 120.300 -0.056 0.000 2.145 302 Y HA -0.286 4.264 4.550 -0.000 0.000 0.286 302 Y C 2.484 178.410 175.900 0.044 0.000 1.145 302 Y CA 1.483 59.593 58.100 0.016 0.000 1.148 302 Y CB -0.640 37.858 38.460 0.065 0.000 0.981 302 Y HN 0.077 nan 8.280 nan 0.000 0.507 303 Y N 1.241 121.548 120.300 0.011 0.000 2.165 303 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 303 Y C 2.214 178.047 175.900 -0.110 0.000 1.155 303 Y CA 2.252 60.316 58.100 -0.061 0.000 1.164 303 Y CB -0.452 37.975 38.460 -0.054 0.000 0.978 303 Y HN 0.072 nan 8.280 nan 0.000 0.513 304 K N -0.276 120.035 120.400 -0.149 0.000 2.097 304 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 304 K C 2.292 178.755 176.600 -0.228 0.000 1.050 304 K CA 0.962 57.121 56.287 -0.213 0.000 0.938 304 K CB -0.329 32.146 32.500 -0.041 0.000 0.718 304 K HN 0.382 nan 8.250 nan 0.000 0.442 305 A N 1.273 123.974 122.820 -0.198 0.000 2.067 305 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 305 A C 1.167 178.600 177.584 -0.251 0.000 1.158 305 A CA 1.258 53.180 52.037 -0.193 0.000 0.661 305 A CB -0.025 18.879 19.000 -0.159 0.000 0.801 305 A HN 0.245 nan 8.150 nan 0.000 0.452 306 N N -1.144 117.339 118.700 -0.361 0.000 2.365 306 N HA 0.057 4.797 4.740 -0.000 0.000 0.257 306 N C 0.782 176.137 175.510 -0.258 0.000 1.287 306 N CA 0.093 52.966 53.050 -0.295 0.000 0.882 306 N CB 0.550 38.776 38.487 -0.435 0.000 1.250 306 N HN 0.659 nan 8.380 nan 0.000 0.507 307 E N 1.708 121.665 120.200 -0.405 0.000 2.086 307 E HA -0.203 4.147 4.350 -0.000 0.000 0.200 307 E C 1.643 178.080 176.600 -0.272 0.000 1.012 307 E CA 1.577 57.661 56.400 -0.525 0.000 0.812 307 E CB 0.164 29.537 29.700 -0.546 0.000 0.743 307 E HN 0.352 nan 8.360 nan 0.000 0.453 308 A N -0.518 122.155 122.820 -0.244 0.000 2.172 308 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 308 A C 0.974 178.268 177.584 -0.482 0.000 1.154 308 A CA 0.838 52.678 52.037 -0.328 0.000 0.701 308 A CB -0.360 18.408 19.000 -0.387 0.000 0.789 308 A HN 0.403 nan 8.150 nan 0.000 0.465 309 Y N -1.433 118.683 120.300 -0.306 0.000 2.607 309 Y HA 0.425 4.975 4.550 -0.000 0.000 0.266 309 Y C 0.871 176.716 175.900 -0.091 0.000 1.178 309 Y CA 0.017 57.909 58.100 -0.346 0.000 1.226 309 Y CB 0.309 38.153 38.460 -1.027 0.000 1.144 309 Y HN 0.151 nan 8.280 nan 0.000 0.528 310 L N -0.107 121.167 121.223 0.085 0.000 3.229 310 L HA 0.184 4.524 4.340 -0.000 0.000 0.286 310 L C 1.104 178.070 176.870 0.161 0.000 1.239 310 L CA 0.096 55.060 54.840 0.207 0.000 1.035 310 L CB 0.526 42.745 42.059 0.267 0.000 1.408 310 L HN 0.073 nan 8.230 nan 0.000 0.593 311 Q N 0.324 120.176 119.800 0.086 0.000 2.396 311 Q HA 0.357 4.697 4.340 -0.000 0.000 0.209 311 Q C 0.851 176.871 176.000 0.034 0.000 0.906 311 Q CA 0.429 56.267 55.803 0.058 0.000 0.927 311 Q CB 1.746 30.495 28.738 0.019 0.000 1.069 311 Q HN 0.377 nan 8.270 nan 0.000 0.523 312 G N -0.619 108.210 108.800 0.048 0.000 2.623 312 G HA2 0.223 4.183 3.960 -0.000 0.000 0.290 312 G HA3 0.223 4.183 3.960 -0.000 0.000 0.290 312 G C -0.295 174.646 174.900 0.069 0.000 1.437 312 G CA -0.535 44.579 45.100 0.024 0.000 0.798 312 G HN -0.130 nan 8.290 nan 0.000 0.488 313 Q N -1.284 118.537 119.800 0.034 0.000 2.119 313 Q HA 0.095 4.435 4.340 -0.000 0.000 0.201 313 Q C 0.483 176.634 176.000 0.252 0.000 0.972 313 Q CA 1.020 56.915 55.803 0.154 0.000 0.847 313 Q CB -0.065 28.727 28.738 0.089 0.000 0.903 313 Q HN 0.428 nan 8.270 nan 0.000 0.433 314 L N -1.198 120.109 121.223 0.141 0.000 2.341 314 L HA 0.650 4.990 4.340 -0.000 0.000 0.267 314 L C -0.297 176.617 176.870 0.074 0.000 1.009 314 L CA -0.754 54.159 54.840 0.121 0.000 0.819 314 L CB 2.310 44.422 42.059 0.090 0.000 1.323 314 L HN 0.160 nan 8.230 nan 0.000 0.425 315 G N 1.833 110.665 108.800 0.053 0.000 3.434 315 G HA2 0.066 4.026 3.960 -0.000 0.000 0.686 315 G HA3 0.066 4.026 3.960 -0.000 0.000 0.686 315 G C -1.340 173.518 174.900 -0.068 0.000 1.099 315 G CA -0.350 44.748 45.100 -0.003 0.000 0.931 315 G HN 1.065 nan 8.290 nan 0.000 0.520 316 N N 0.940 119.561 118.700 -0.132 0.000 3.308 316 N HA 0.727 5.467 4.740 -0.000 0.000 0.276 316 N C -2.460 172.878 175.510 -0.287 0.000 1.533 316 N CA -1.159 51.680 53.050 -0.352 0.000 0.878 316 N CB 0.565 38.724 38.487 -0.546 0.000 1.566 316 N HN 0.086 nan 8.380 nan 0.000 0.546 317 P HA -0.016 nan 4.420 nan 0.000 0.225 317 P C 0.507 177.758 177.300 -0.082 0.000 1.148 317 P CA 1.101 64.082 63.100 -0.200 0.000 0.779 317 P CB 0.179 31.763 31.700 -0.194 0.000 0.780 318 K N -0.910 119.468 120.400 -0.036 0.000 2.366 318 K HA 0.259 4.579 4.320 -0.000 0.000 0.198 318 K C 1.252 177.859 176.600 0.011 0.000 1.044 318 K CA 0.588 56.891 56.287 0.027 0.000 0.973 318 K CB -0.247 32.309 32.500 0.093 0.000 0.767 318 K HN 0.208 nan 8.250 nan 0.000 0.475 319 G N 0.127 108.919 108.800 -0.013 0.000 2.358 319 G HA2 0.004 3.964 3.960 -0.000 0.000 0.303 319 G HA3 0.004 3.964 3.960 -0.000 0.000 0.303 319 G C -0.075 174.820 174.900 -0.008 0.000 1.537 319 G CA -0.738 44.359 45.100 -0.005 0.000 0.928 319 G HN -0.076 nan 8.290 nan 0.000 0.656 320 E N -0.243 119.954 120.200 -0.005 0.000 2.097 320 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 320 E C 0.776 177.385 176.600 0.014 0.000 1.000 320 E CA 1.497 57.895 56.400 -0.003 0.000 0.804 320 E CB 0.161 29.862 29.700 0.002 0.000 0.740 320 E HN 0.491 nan 8.360 nan 0.000 0.454 321 D N 0.349 120.764 120.400 0.025 0.000 2.368 321 D HA 0.023 4.663 4.640 -0.000 0.000 0.218 321 D C 0.032 176.366 176.300 0.058 0.000 1.112 321 D CA 0.155 54.179 54.000 0.040 0.000 0.834 321 D CB 0.338 41.159 40.800 0.035 0.000 0.953 321 D HN 0.026 nan 8.370 nan 0.000 0.505 322 Q N 1.890 121.727 119.800 0.062 0.000 2.332 322 Q HA 0.213 4.553 4.340 -0.000 0.000 0.263 322 Q C -2.219 173.859 176.000 0.130 0.000 0.979 322 Q CA -1.756 54.101 55.803 0.091 0.000 0.885 322 Q CB 0.748 29.544 28.738 0.097 0.000 1.218 322 Q HN 0.125 nan 8.270 nan 0.000 0.405 323 P HA 0.163 nan 4.420 nan 0.000 0.279 323 P C -0.159 177.282 177.300 0.236 0.000 1.239 323 P CA -0.267 62.934 63.100 0.168 0.000 0.789 323 P CB 0.806 32.575 31.700 0.116 0.000 0.933 324 N N 1.798 120.683 118.700 0.308 0.000 2.230 324 N HA 0.000 4.740 4.740 -0.000 0.000 0.202 324 N C 1.450 176.981 175.510 0.036 0.000 1.119 324 N CA -0.041 53.256 53.050 0.412 0.000 0.851 324 N CB 0.091 38.889 38.487 0.520 0.000 0.990 324 N HN 0.500 nan 8.380 nan 0.000 0.497 325 K N 2.027 122.236 120.400 -0.317 0.000 2.127 325 K HA -0.244 4.075 4.320 -0.000 0.000 0.208 325 K C 2.141 178.392 176.600 -0.582 0.000 1.047 325 K CA 1.940 57.713 56.287 -0.857 0.000 0.927 325 K CB 0.120 32.419 32.500 -0.336 0.000 0.716 325 K HN 0.143 nan 8.250 nan 0.000 0.450 326 K N 0.103 120.297 120.400 -0.343 0.000 2.211 326 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 326 K C 1.825 178.176 176.600 -0.415 0.000 1.050 326 K CA 1.741 57.786 56.287 -0.404 0.000 0.945 326 K CB -0.820 31.351 32.500 -0.549 0.000 0.732 326 K HN 0.413 nan 8.250 nan 0.000 0.451 327 Y N -0.582 119.713 120.300 -0.009 0.000 2.347 327 Y HA 0.035 4.585 4.550 -0.000 0.000 0.294 327 Y C 2.248 178.391 175.900 0.406 0.000 1.117 327 Y CA 0.805 59.038 58.100 0.222 0.000 1.184 327 Y CB -0.141 38.455 38.460 0.227 0.000 1.047 327 Y HN 0.476 nan 8.280 nan 0.000 0.546 328 Y N -0.514 120.078 120.300 0.487 0.000 2.490 328 Y HA 0.188 4.738 4.550 -0.000 0.000 0.281 328 Y C 0.094 176.284 175.900 0.483 0.000 1.174 328 Y CA -1.034 57.366 58.100 0.500 0.000 1.295 328 Y CB -0.725 37.953 38.460 0.363 0.000 1.062 328 Y HN -0.094 nan 8.280 nan 0.000 0.522 329 D N 3.174 123.726 120.400 0.253 0.000 2.434 329 D HA 0.013 4.653 4.640 -0.000 0.000 0.252 329 D C -1.758 174.480 176.300 -0.102 0.000 1.185 329 D CA -2.088 51.965 54.000 0.088 0.000 0.886 329 D CB 1.518 42.272 40.800 -0.078 0.000 1.148 329 D HN 0.084 nan 8.370 nan 0.000 0.483 330 P HA -0.128 nan 4.420 nan 0.000 0.218 330 P C 1.094 177.856 177.300 -0.897 0.000 1.146 330 P CA 1.153 63.617 63.100 -1.060 0.000 0.813 330 P CB 0.171 31.520 31.700 -0.585 0.000 0.778 331 R N -0.895 119.334 120.500 -0.452 0.000 2.152 331 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 331 R C 1.921 178.027 176.300 -0.324 0.000 1.117 331 R CA 0.975 56.880 56.100 -0.326 0.000 0.981 331 R CB -0.848 29.337 30.300 -0.191 0.000 0.870 331 R HN 0.169 nan 8.270 nan 0.000 0.451 332 V N 0.584 120.293 119.914 -0.342 0.000 2.331 332 V HA -0.167 3.953 4.120 -0.000 0.000 0.242 332 V C 2.193 178.040 176.094 -0.412 0.000 1.034 332 V CA 1.472 63.601 62.300 -0.285 0.000 1.027 332 V CB -0.613 31.114 31.823 -0.160 0.000 0.667 332 V HN 0.537 nan 8.190 nan 0.000 0.457 333 W N 0.024 121.040 121.300 -0.474 0.000 2.476 333 W HA 0.064 4.724 4.660 -0.000 0.000 0.281 333 W C 1.790 178.156 176.519 -0.256 0.000 1.230 333 W CA 0.414 57.421 57.345 -0.563 0.000 1.287 333 W CB -1.153 28.048 29.460 -0.431 0.000 1.108 333 W HN 0.210 nan 8.180 nan 0.000 0.567 334 L N 1.004 121.964 121.223 -0.438 0.000 2.201 334 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 334 L C 2.929 179.714 176.870 -0.141 0.000 1.105 334 L CA 1.445 56.135 54.840 -0.250 0.000 0.775 334 L CB -0.786 41.038 42.059 -0.393 0.000 0.913 334 L HN -0.058 nan 8.230 nan 0.000 0.440 335 R N 0.832 121.229 120.500 -0.172 0.000 2.115 335 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 335 R C 2.164 178.424 176.300 -0.066 0.000 1.100 335 R CA 1.438 57.478 56.100 -0.099 0.000 0.980 335 R CB -0.483 29.754 30.300 -0.104 0.000 0.875 335 R HN 0.254 nan 8.270 nan 0.000 0.445 336 A N -0.425 122.343 122.820 -0.087 0.000 1.969 336 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 336 A C 2.294 179.862 177.584 -0.026 0.000 1.169 336 A CA 1.456 53.471 52.037 -0.037 0.000 0.635 336 A CB -1.152 17.826 19.000 -0.037 0.000 0.810 336 A HN 0.502 nan 8.150 nan 0.000 0.445 337 G N -0.955 107.833 108.800 -0.019 0.000 2.421 337 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 337 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 337 G C 1.582 176.477 174.900 -0.008 0.000 1.143 337 G CA 0.867 45.958 45.100 -0.015 0.000 0.784 337 G HN 0.625 nan 8.290 nan 0.000 0.541 338 Q N 0.136 119.934 119.800 -0.003 0.000 2.079 338 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 338 Q C 2.950 178.957 176.000 0.011 0.000 0.974 338 Q CA 1.846 57.654 55.803 0.009 0.000 0.840 338 Q CB -0.347 28.399 28.738 0.012 0.000 0.898 338 Q HN 0.631 nan 8.270 nan 0.000 0.430 339 T N -2.094 112.463 114.554 0.004 0.000 2.915 339 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 339 T C 1.983 176.689 174.700 0.009 0.000 1.071 339 T CA 1.247 63.354 62.100 0.012 0.000 1.132 339 T CB -0.152 68.723 68.868 0.011 0.000 0.878 339 T HN 0.094 nan 8.240 nan 0.000 0.479 340 S N 0.622 116.318 115.700 -0.007 0.000 2.368 340 S HA -0.005 4.465 4.470 -0.000 0.000 0.224 340 S C 2.072 176.670 174.600 -0.004 0.000 1.029 340 S CA 1.198 59.387 58.200 -0.017 0.000 0.988 340 S CB -0.555 62.606 63.200 -0.065 0.000 0.838 340 S HN 0.588 nan 8.310 nan 0.000 0.462 341 M N 0.729 120.328 119.600 -0.001 0.000 2.080 341 M HA -0.088 4.392 4.480 -0.000 0.000 0.260 341 M C 1.863 178.188 176.300 0.042 0.000 1.068 341 M CA 1.775 57.088 55.300 0.021 0.000 1.109 341 M CB -0.347 32.269 32.600 0.027 0.000 1.342 341 M HN 0.397 nan 8.290 nan 0.000 0.405 342 I N 0.367 120.962 120.570 0.042 0.000 2.208 342 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 342 I C 2.601 178.754 176.117 0.061 0.000 1.097 342 I CA 1.305 62.639 61.300 0.056 0.000 1.363 342 I CB -0.622 37.405 38.000 0.044 0.000 1.051 342 I HN 0.422 nan 8.210 nan 0.000 0.413 343 A N 0.628 123.476 122.820 0.047 0.000 1.933 343 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 343 A C 2.311 179.932 177.584 0.062 0.000 1.175 343 A CA 1.854 53.921 52.037 0.050 0.000 0.628 343 A CB -0.486 18.538 19.000 0.040 0.000 0.814 343 A HN 0.306 nan 8.150 nan 0.000 0.444 344 R N -0.578 119.959 120.500 0.062 0.000 2.066 344 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 344 R C 1.844 178.183 176.300 0.065 0.000 1.131 344 R CA 1.549 57.690 56.100 0.068 0.000 0.955 344 R CB -0.872 29.475 30.300 0.079 0.000 0.851 344 R HN 0.367 nan 8.270 nan 0.000 0.432 345 L N 1.269 122.538 121.223 0.076 0.000 2.083 345 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 345 L C 1.925 178.912 176.870 0.195 0.000 1.083 345 L CA 1.886 56.783 54.840 0.095 0.000 0.752 345 L CB -0.755 41.380 42.059 0.128 0.000 0.899 345 L HN 0.357 nan 8.230 nan 0.000 0.433 346 E N -0.463 119.855 120.200 0.197 0.000 2.085 346 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 346 E C 2.245 178.941 176.600 0.161 0.000 0.994 346 E CA 1.881 58.404 56.400 0.205 0.000 0.801 346 E CB -0.005 29.753 29.700 0.097 0.000 0.743 346 E HN 0.583 nan 8.360 nan 0.000 0.453 347 K N 0.635 121.095 120.400 0.099 0.000 2.103 347 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 347 K C 2.058 178.686 176.600 0.048 0.000 1.048 347 K CA 1.522 57.848 56.287 0.066 0.000 0.930 347 K CB -1.019 31.512 32.500 0.052 0.000 0.716 347 K HN 0.258 nan 8.250 nan 0.000 0.444 348 A N 0.017 122.849 122.820 0.019 0.000 1.877 348 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 348 A C 2.262 179.807 177.584 -0.065 0.000 1.186 348 A CA 1.579 53.575 52.037 -0.068 0.000 0.620 348 A CB -0.552 18.347 19.000 -0.168 0.000 0.822 348 A HN 0.499 nan 8.150 nan 0.000 0.443 349 F N 0.233 120.169 119.950 -0.022 0.000 2.171 349 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 349 F C 2.761 178.545 175.800 -0.027 0.000 1.090 349 F CA 1.939 59.920 58.000 -0.032 0.000 1.293 349 F CB -0.450 38.520 39.000 -0.050 0.000 1.013 349 F HN 0.307 nan 8.300 nan 0.000 0.486 350 Q N -0.029 119.864 119.800 0.156 0.000 2.050 350 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 350 Q C 2.090 178.126 176.000 0.060 0.000 0.980 350 Q CA 1.913 57.767 55.803 0.085 0.000 0.840 350 Q CB -0.370 28.406 28.738 0.063 0.000 0.898 350 Q HN 0.485 nan 8.270 nan 0.000 0.424 351 E N 0.355 120.580 120.200 0.042 0.000 2.204 351 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 351 E C 1.601 178.222 176.600 0.035 0.000 0.990 351 E CA 0.691 57.108 56.400 0.029 0.000 0.821 351 E CB 0.029 29.735 29.700 0.009 0.000 0.750 351 E HN 0.322 nan 8.360 nan 0.000 0.477 352 L N 0.225 121.470 121.223 0.036 0.000 2.591 352 L HA 0.077 4.417 4.340 -0.000 0.000 0.228 352 L C 0.532 177.481 176.870 0.132 0.000 1.133 352 L CA -0.113 54.765 54.840 0.064 0.000 0.880 352 L CB -0.044 42.032 42.059 0.028 0.000 1.033 352 L HN 0.167 nan 8.230 nan 0.000 0.450 353 N N -0.036 118.726 118.700 0.105 0.000 2.829 353 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 353 N C 0.168 175.717 175.510 0.065 0.000 1.090 353 N CA 0.770 53.884 53.050 0.106 0.000 0.781 353 N CB -0.765 37.808 38.487 0.143 0.000 1.124 353 N HN 0.341 nan 8.380 nan 0.000 0.559 354 A N 0.368 123.211 122.820 0.038 0.000 3.245 354 A HA 0.479 4.799 4.320 -0.000 0.000 0.282 354 A C -0.084 177.413 177.584 -0.144 0.000 1.417 354 A CA -0.280 51.651 52.037 -0.176 0.000 1.149 354 A CB -0.090 18.969 19.000 0.098 0.000 1.155 354 A HN 0.256 nan 8.150 nan 0.000 0.602 355 I N 0.890 121.354 120.570 -0.178 0.000 2.382 355 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 355 I C -0.115 175.893 176.117 -0.182 0.000 1.002 355 I CA -0.050 61.159 61.300 -0.151 0.000 1.135 355 I CB 1.092 39.049 38.000 -0.072 0.000 1.288 355 I HN 0.459 nan 8.210 nan 0.000 0.448 356 D N 4.923 125.201 120.400 -0.203 0.000 2.760 356 D HA -0.138 4.502 4.640 -0.000 0.000 0.244 356 D C 0.516 176.704 176.300 -0.187 0.000 1.123 356 D CA 0.843 54.741 54.000 -0.169 0.000 0.719 356 D CB -0.319 40.418 40.800 -0.104 0.000 1.045 356 D HN 0.459 nan 8.370 nan 0.000 0.426 357 V N -1.805 117.942 119.914 -0.278 0.000 3.380 357 V HA 0.364 4.484 4.120 -0.000 0.000 0.307 357 V C 1.437 177.395 176.094 -0.226 0.000 1.434 357 V CA -0.397 61.741 62.300 -0.270 0.000 1.075 357 V CB -0.118 31.347 31.823 -0.596 0.000 0.954 357 V HN 0.221 nan 8.190 nan 0.000 0.444 358 L N 0.000 121.035 121.223 -0.314 0.000 2.949 358 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 358 L CA 0.000 54.515 54.840 -0.542 0.000 0.813 358 L CB 0.000 41.532 42.059 -0.878 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502