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 3gr9_1_F DATA FIRST_RESID 3 DATA SEQUENCE NYPLASSTWD DLEYKAIQSV LDSKMFTMGE YVKQYETQFA KTFGSKYAVM DATA SEQUENCE VSSGSTANLL MIAALFFTKK PRLKKGDEII VPAVSWSTTY YPLQQYGLRV DATA SEQUENCE KFVDIDINTL NIDIESLKEA VTDSTKAILT VNLLGNPNNF DEINKIIGGR DATA SEQUENCE DIILLEDNCE SMGATFNNKC AGTFGLMGTF SSFYNXHIAT MEGGCIVTDD DATA SEQUENCE EEIYHILLCI RAHGWTRNLP KKNKVTGVKS DDQFEESFKF VLPGYNVRPL DATA SEQUENCE EMSGAIGIEQ LKKLPRFISV RRKNAEYFLD KFKDHPYLDV QQETGESSWF DATA SEQUENCE GFSFIIKKDS GVIRKQLVEN LNSAGIECRP IVTGNFLKNT DVLKYFDYTV DATA SEQUENCE HNNVDNAEYL DKNGLFVGNH QIELFDEIDY LREVLK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.662 175.510 0.254 0.000 1.280 3 N CA 0.000 53.135 53.050 0.141 0.000 0.885 3 N CB 0.000 38.538 38.487 0.084 0.000 1.341 4 Y N 0.725 121.089 120.300 0.107 0.000 2.187 4 Y HA 0.317 4.867 4.550 -0.001 0.000 0.309 4 Y C -3.275 172.707 175.900 0.136 0.000 1.157 4 Y CA -1.692 56.489 58.100 0.135 0.000 1.676 4 Y CB 0.404 38.980 38.460 0.194 0.000 1.245 4 Y HN 0.073 nan 8.280 nan 0.000 0.415 5 P HA 0.431 nan 4.420 nan 0.000 0.287 5 P C 0.464 177.996 177.300 0.387 0.000 1.296 5 P CA -0.422 62.846 63.100 0.279 0.000 0.811 5 P CB 2.209 34.010 31.700 0.170 0.000 1.211 6 L N -0.695 120.675 121.223 0.245 0.000 2.249 6 L HA 0.218 4.557 4.340 -0.001 0.000 0.207 6 L C 1.389 178.395 176.870 0.226 0.000 1.090 6 L CA 1.008 55.950 54.840 0.170 0.000 0.802 6 L CB -0.568 41.580 42.059 0.148 0.000 0.947 6 L HN 0.365 nan 8.230 nan 0.000 0.453 7 A N -0.981 122.002 122.820 0.272 0.000 2.330 7 A HA 0.698 5.017 4.320 -0.001 0.000 0.327 7 A C -0.193 177.481 177.584 0.150 0.000 1.155 7 A CA -0.226 51.938 52.037 0.213 0.000 0.803 7 A CB 1.306 20.435 19.000 0.215 0.000 1.208 7 A HN 0.081 nan 8.150 nan 0.000 0.477 8 S N 1.224 116.938 115.700 0.024 0.000 2.811 8 S HA 0.786 5.255 4.470 -0.001 0.000 0.311 8 S C -0.158 174.319 174.600 -0.205 0.000 1.152 8 S CA 0.031 58.144 58.200 -0.146 0.000 0.864 8 S CB 1.462 64.424 63.200 -0.397 0.000 1.226 8 S HN 1.398 nan 8.310 nan 0.000 0.541 9 S N -0.195 115.391 115.700 -0.190 0.000 2.565 9 S HA 0.540 5.009 4.470 -0.001 0.000 0.290 9 S C 0.641 175.127 174.600 -0.190 0.000 1.150 9 S CA 0.102 58.162 58.200 -0.234 0.000 1.058 9 S CB 0.964 64.096 63.200 -0.113 0.000 1.032 9 S HN 1.055 nan 8.310 nan 0.000 0.510 10 T N 1.146 115.600 114.554 -0.166 0.000 3.129 10 T HA 0.339 4.688 4.350 -0.001 0.000 0.267 10 T C -0.299 174.672 174.700 0.451 0.000 1.018 10 T CA -0.482 61.619 62.100 0.002 0.000 0.903 10 T CB -0.195 68.604 68.868 -0.114 0.000 1.067 10 T HN 0.454 nan 8.240 nan 0.000 0.549 11 W N 2.893 124.238 121.300 0.074 0.000 2.497 11 W HA 0.692 5.351 4.660 -0.001 0.000 0.359 11 W C -0.078 176.541 176.519 0.167 0.000 1.131 11 W CA -1.068 56.355 57.345 0.131 0.000 1.280 11 W CB 1.222 30.752 29.460 0.117 0.000 1.319 11 W HN 0.345 nan 8.180 nan 0.000 0.626 12 D N -1.907 118.749 120.400 0.427 0.000 2.946 12 D HA 0.101 4.740 4.640 -0.001 0.000 0.337 12 D C 0.438 176.922 176.300 0.307 0.000 1.332 12 D CA -0.418 53.763 54.000 0.302 0.000 0.935 12 D CB 0.375 41.281 40.800 0.177 0.000 1.440 12 D HN 0.173 nan 8.370 nan 0.000 0.540 13 D N -0.495 120.005 120.400 0.166 0.000 2.126 13 D HA -0.140 4.500 4.640 -0.001 0.000 0.190 13 D C 2.039 178.413 176.300 0.124 0.000 1.001 13 D CA 1.205 55.278 54.000 0.122 0.000 0.841 13 D CB -0.125 40.703 40.800 0.047 0.000 0.949 13 D HN 0.169 nan 8.370 nan 0.000 0.446 14 L N 0.913 122.173 121.223 0.061 0.000 2.197 14 L HA -0.197 4.143 4.340 -0.001 0.000 0.215 14 L C 2.158 178.977 176.870 -0.085 0.000 1.095 14 L CA 1.573 56.409 54.840 -0.007 0.000 0.764 14 L CB -0.806 41.241 42.059 -0.021 0.000 0.897 14 L HN -0.023 nan 8.230 nan 0.000 0.436 15 E N -2.311 117.808 120.200 -0.135 0.000 2.045 15 E HA -0.097 4.253 4.350 -0.001 0.000 0.190 15 E C 2.140 178.521 176.600 -0.365 0.000 0.968 15 E CA 0.770 56.902 56.400 -0.447 0.000 0.813 15 E CB -0.441 28.689 29.700 -0.951 0.000 0.780 15 E HN 0.348 nan 8.360 nan 0.000 0.455 16 Y N 1.396 121.586 120.300 -0.183 0.000 2.139 16 Y HA -0.302 4.247 4.550 -0.001 0.000 0.282 16 Y C 2.261 178.108 175.900 -0.088 0.000 1.179 16 Y CA 1.807 59.863 58.100 -0.074 0.000 1.161 16 Y CB -0.236 38.236 38.460 0.019 0.000 0.970 16 Y HN -0.031 nan 8.280 nan 0.000 0.511 17 K N -0.282 120.152 120.400 0.056 0.000 2.032 17 K HA -0.229 4.091 4.320 -0.001 0.000 0.209 17 K C 2.320 178.876 176.600 -0.073 0.000 1.048 17 K CA 1.369 57.657 56.287 0.001 0.000 0.927 17 K CB -0.400 32.097 32.500 -0.004 0.000 0.712 17 K HN 0.298 nan 8.250 nan 0.000 0.441 18 A N 0.868 123.593 122.820 -0.159 0.000 2.019 18 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 18 A C 1.975 179.403 177.584 -0.260 0.000 1.164 18 A CA 1.149 53.036 52.037 -0.249 0.000 0.644 18 A CB -0.532 18.278 19.000 -0.318 0.000 0.805 18 A HN 0.281 nan 8.150 nan 0.000 0.449 19 I N -0.971 119.472 120.570 -0.212 0.000 2.315 19 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 19 I C 2.705 178.796 176.117 -0.043 0.000 1.117 19 I CA 1.697 62.911 61.300 -0.144 0.000 1.404 19 I CB -0.407 37.516 38.000 -0.128 0.000 1.071 19 I HN 0.389 nan 8.210 nan 0.000 0.419 20 Q N 0.844 120.631 119.800 -0.022 0.000 2.079 20 Q HA -0.137 4.202 4.340 -0.001 0.000 0.200 20 Q C 2.331 178.347 176.000 0.026 0.000 0.974 20 Q CA 1.754 57.573 55.803 0.027 0.000 0.840 20 Q CB -0.276 28.485 28.738 0.040 0.000 0.898 20 Q HN 0.216 nan 8.270 nan 0.000 0.430 21 S N -1.141 114.549 115.700 -0.016 0.000 2.374 21 S HA -0.144 4.326 4.470 -0.001 0.000 0.227 21 S C 1.672 176.311 174.600 0.065 0.000 1.037 21 S CA 1.428 59.636 58.200 0.013 0.000 1.024 21 S CB -0.239 62.929 63.200 -0.053 0.000 0.861 21 S HN 0.342 nan 8.310 nan 0.000 0.456 22 V N 1.177 121.096 119.914 0.008 0.000 2.591 22 V HA -0.011 4.108 4.120 -0.001 0.000 0.249 22 V C 2.090 178.262 176.094 0.131 0.000 1.053 22 V CA 1.078 63.432 62.300 0.090 0.000 1.068 22 V CB -0.563 31.300 31.823 0.067 0.000 0.689 22 V HN 0.412 nan 8.190 nan 0.000 0.462 23 L N -0.179 121.157 121.223 0.188 0.000 2.131 23 L HA -0.066 4.273 4.340 -0.001 0.000 0.206 23 L C 2.371 179.332 176.870 0.152 0.000 1.087 23 L CA 1.263 56.287 54.840 0.307 0.000 0.767 23 L CB -0.492 41.701 42.059 0.223 0.000 0.917 23 L HN 0.340 nan 8.230 nan 0.000 0.441 24 D N -0.506 119.944 120.400 0.084 0.000 2.117 24 D HA -0.172 4.467 4.640 -0.001 0.000 0.198 24 D C 2.286 178.584 176.300 -0.003 0.000 0.982 24 D CA 1.625 55.654 54.000 0.048 0.000 0.828 24 D CB -0.261 40.565 40.800 0.043 0.000 0.967 24 D HN 0.238 nan 8.370 nan 0.000 0.464 25 S N 0.560 116.252 115.700 -0.013 0.000 2.423 25 S HA -0.291 4.178 4.470 -0.001 0.000 0.238 25 S C 1.333 175.804 174.600 -0.215 0.000 1.028 25 S CA 1.979 60.139 58.200 -0.068 0.000 1.000 25 S CB -0.238 62.963 63.200 0.001 0.000 0.797 25 S HN 0.190 nan 8.310 nan 0.000 0.487 26 K N -1.316 118.863 120.400 -0.369 0.000 3.445 26 K HA -0.133 4.186 4.320 -0.001 0.000 0.316 26 K C -0.690 175.340 176.600 -0.950 0.000 1.278 26 K CA 1.610 57.504 56.287 -0.655 0.000 0.976 26 K CB -1.089 31.273 32.500 -0.231 0.000 1.238 26 K HN 0.474 nan 8.250 nan 0.000 0.430 27 M N 0.854 120.020 119.600 -0.722 0.000 2.385 27 M HA 0.227 4.707 4.480 -0.001 0.000 0.346 27 M C -0.142 175.946 176.300 -0.353 0.000 1.180 27 M CA 0.046 55.090 55.300 -0.428 0.000 1.154 27 M CB -0.207 32.283 32.600 -0.183 0.000 1.251 27 M HN -0.106 nan 8.290 nan 0.000 0.430 28 F N 0.031 120.018 119.950 0.063 0.000 2.615 28 F HA 0.029 4.555 4.527 -0.001 0.000 0.297 28 F C 1.827 177.665 175.800 0.064 0.000 1.124 28 F CA -0.025 58.011 58.000 0.061 0.000 1.451 28 F CB -0.612 38.417 39.000 0.048 0.000 1.103 28 F HN 0.349 nan 8.300 nan 0.000 0.569 29 T N -2.105 112.568 114.554 0.199 0.000 2.881 29 T HA 0.301 4.650 4.350 -0.001 0.000 0.278 29 T C 0.265 175.044 174.700 0.132 0.000 0.982 29 T CA -0.969 61.228 62.100 0.161 0.000 0.989 29 T CB 1.129 70.088 68.868 0.151 0.000 1.058 29 T HN 0.086 nan 8.240 nan 0.000 0.529 30 M N 1.992 121.666 119.600 0.124 0.000 2.234 30 M HA 0.199 4.679 4.480 -0.001 0.000 0.409 30 M C 0.611 176.973 176.300 0.105 0.000 1.378 30 M CA 1.376 56.743 55.300 0.112 0.000 0.815 30 M CB -0.817 31.850 32.600 0.111 0.000 1.971 30 M HN 1.117 nan 8.290 nan 0.000 0.506 31 G N 3.396 112.254 108.800 0.096 0.000 3.046 31 G HA2 0.144 4.104 3.960 -0.001 0.000 0.137 31 G HA3 0.144 4.104 3.960 -0.001 0.000 0.137 31 G C -0.047 174.881 174.900 0.046 0.000 1.207 31 G CA -0.317 44.820 45.100 0.062 0.000 1.218 31 G HN 0.549 nan 8.290 nan 0.000 0.625 32 E N -0.109 120.083 120.200 -0.014 0.000 2.072 32 E HA 0.029 4.378 4.350 -0.001 0.000 0.190 32 E C 2.141 178.722 176.600 -0.031 0.000 0.982 32 E CA 0.989 57.347 56.400 -0.071 0.000 0.803 32 E CB -0.342 29.239 29.700 -0.198 0.000 0.755 32 E HN 0.440 nan 8.360 nan 0.000 0.453 33 Y N 0.679 121.001 120.300 0.036 0.000 2.224 33 Y HA -0.175 4.375 4.550 -0.001 0.000 0.289 33 Y C 2.432 178.380 175.900 0.079 0.000 1.146 33 Y CA 0.641 58.767 58.100 0.043 0.000 1.182 33 Y CB -0.688 37.781 38.460 0.014 0.000 0.983 33 Y HN -0.141 nan 8.280 nan 0.000 0.524 34 V N -0.194 119.848 119.914 0.212 0.000 2.244 34 V HA -0.307 3.813 4.120 -0.001 0.000 0.244 34 V C 2.361 178.584 176.094 0.214 0.000 1.042 34 V CA 2.011 64.427 62.300 0.194 0.000 1.006 34 V CB -0.651 31.255 31.823 0.139 0.000 0.641 34 V HN 0.241 nan 8.190 nan 0.000 0.446 35 K N -0.184 120.304 120.400 0.147 0.000 2.052 35 K HA -0.376 3.944 4.320 -0.001 0.000 0.215 35 K C 2.321 178.999 176.600 0.131 0.000 1.053 35 K CA 2.602 58.963 56.287 0.123 0.000 0.934 35 K CB -0.252 32.292 32.500 0.074 0.000 0.717 35 K HN 0.468 nan 8.250 nan 0.000 0.450 36 Q N -0.449 119.429 119.800 0.130 0.000 2.124 36 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 36 Q C 1.856 177.957 176.000 0.168 0.000 0.977 36 Q CA 1.804 57.682 55.803 0.125 0.000 0.850 36 Q CB -0.407 28.405 28.738 0.123 0.000 0.901 36 Q HN 0.530 nan 8.270 nan 0.000 0.429 37 Y N 0.649 121.008 120.300 0.098 0.000 2.314 37 Y HA -0.055 4.494 4.550 -0.001 0.000 0.293 37 Y C 1.488 177.456 175.900 0.113 0.000 1.129 37 Y CA 1.791 59.952 58.100 0.101 0.000 1.201 37 Y CB 0.080 38.596 38.460 0.094 0.000 0.999 37 Y HN 0.244 nan 8.280 nan 0.000 0.541 38 E N -0.402 119.820 120.200 0.036 0.000 2.007 38 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 38 E C 2.059 178.644 176.600 -0.025 0.000 0.999 38 E CA 1.991 58.364 56.400 -0.045 0.000 0.811 38 E CB -0.453 29.303 29.700 0.094 0.000 0.762 38 E HN 0.377 nan 8.360 nan 0.000 0.450 39 T N 1.742 116.307 114.554 0.018 0.000 2.680 39 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 39 T C 1.835 176.512 174.700 -0.039 0.000 1.033 39 T CA 1.407 63.508 62.100 0.001 0.000 1.152 39 T CB -0.216 68.661 68.868 0.015 0.000 0.859 39 T HN 0.103 nan 8.240 nan 0.000 0.452 40 Q N -0.106 119.660 119.800 -0.057 0.000 2.046 40 Q HA 0.030 4.369 4.340 -0.001 0.000 0.200 40 Q C 2.086 178.004 176.000 -0.137 0.000 0.975 40 Q CA 1.195 56.938 55.803 -0.099 0.000 0.836 40 Q CB -0.747 27.939 28.738 -0.088 0.000 0.896 40 Q HN 0.574 nan 8.270 nan 0.000 0.428 41 F N 1.306 121.057 119.950 -0.332 0.000 2.095 41 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 41 F C 2.238 177.955 175.800 -0.139 0.000 1.104 41 F CA 1.353 59.181 58.000 -0.286 0.000 1.232 41 F CB -0.256 38.507 39.000 -0.395 0.000 0.987 41 F HN 0.085 nan 8.300 nan 0.000 0.475 42 A N 0.123 123.031 122.820 0.145 0.000 1.859 42 A HA -0.320 4.000 4.320 -0.001 0.000 0.217 42 A C 2.135 179.690 177.584 -0.049 0.000 1.198 42 A CA 2.342 54.421 52.037 0.070 0.000 0.629 42 A CB -0.992 17.997 19.000 -0.018 0.000 0.830 42 A HN 0.377 nan 8.150 nan 0.000 0.446 43 K N -0.972 119.362 120.400 -0.111 0.000 2.034 43 K HA -0.145 4.174 4.320 -0.001 0.000 0.214 43 K C 2.135 178.582 176.600 -0.255 0.000 1.051 43 K CA 2.229 58.419 56.287 -0.162 0.000 0.931 43 K CB -0.810 31.598 32.500 -0.154 0.000 0.715 43 K HN 0.539 nan 8.250 nan 0.000 0.446 44 T N 0.032 114.346 114.554 -0.400 0.000 2.685 44 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 44 T C 1.306 175.488 174.700 -0.864 0.000 1.034 44 T CA 1.817 63.483 62.100 -0.723 0.000 1.149 44 T CB -0.312 67.886 68.868 -1.116 0.000 0.860 44 T HN 0.142 nan 8.240 nan 0.000 0.449 45 F N 0.084 119.875 119.950 -0.266 0.000 2.721 45 F HA 0.440 4.966 4.527 -0.001 0.000 0.301 45 F C 1.713 177.435 175.800 -0.129 0.000 1.096 45 F CA -0.113 57.774 58.000 -0.189 0.000 1.308 45 F CB 0.080 38.969 39.000 -0.185 0.000 1.086 45 F HN 0.251 nan 8.300 nan 0.000 0.587 46 G N 1.190 109.969 108.800 -0.036 0.000 2.255 46 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.239 46 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.239 46 G C -0.123 174.751 174.900 -0.043 0.000 1.083 46 G CA 0.173 45.237 45.100 -0.060 0.000 0.826 46 G HN 0.463 nan 8.290 nan 0.000 0.493 47 S N -1.471 114.215 115.700 -0.022 0.000 2.536 47 S HA 0.739 5.208 4.470 -0.001 0.000 0.298 47 S C 1.315 175.841 174.600 -0.124 0.000 1.083 47 S CA -0.083 58.102 58.200 -0.024 0.000 0.995 47 S CB 1.673 64.924 63.200 0.084 0.000 1.058 47 S HN 0.267 nan 8.310 nan 0.000 0.488 48 K N 1.652 121.919 120.400 -0.221 0.000 1.984 48 K HA 0.136 4.456 4.320 -0.001 0.000 0.209 48 K C -0.415 175.780 176.600 -0.676 0.000 1.046 48 K CA 1.592 57.540 56.287 -0.565 0.000 0.934 48 K CB -0.140 31.850 32.500 -0.851 0.000 0.717 48 K HN 0.676 nan 8.250 nan 0.000 0.438 49 Y N -1.238 118.953 120.300 -0.181 0.000 2.587 49 Y HA 0.711 5.260 4.550 -0.001 0.000 0.337 49 Y C -0.519 175.353 175.900 -0.047 0.000 1.065 49 Y CA -1.733 56.199 58.100 -0.280 0.000 1.126 49 Y CB 1.833 39.765 38.460 -0.880 0.000 1.279 49 Y HN -0.066 nan 8.280 nan 0.000 0.489 50 A N 0.631 123.563 122.820 0.187 0.000 2.547 50 A HA 0.793 5.113 4.320 -0.001 0.000 0.297 50 A C -2.060 175.659 177.584 0.225 0.000 1.056 50 A CA -0.709 51.433 52.037 0.175 0.000 0.688 50 A CB 1.232 20.292 19.000 0.100 0.000 1.282 50 A HN 0.520 nan 8.150 nan 0.000 0.400 51 V N 2.998 123.007 119.914 0.158 0.000 2.577 51 V HA 0.542 4.661 4.120 -0.001 0.000 0.303 51 V C 0.002 176.121 176.094 0.042 0.000 1.042 51 V CA -0.377 62.006 62.300 0.138 0.000 0.872 51 V CB 1.727 33.634 31.823 0.141 0.000 0.998 51 V HN 1.021 nan 8.190 nan 0.000 0.423 52 M N 6.122 125.755 119.600 0.055 0.000 2.314 52 M HA 0.763 5.243 4.480 -0.001 0.000 0.342 52 M C -0.647 175.675 176.300 0.038 0.000 1.171 52 M CA -0.200 55.125 55.300 0.043 0.000 1.098 52 M CB 1.556 34.239 32.600 0.140 0.000 1.559 52 M HN 0.681 nan 8.290 nan 0.000 0.459 53 V N 1.127 121.055 119.914 0.024 0.000 3.164 53 V HA 0.592 4.712 4.120 -0.001 0.000 0.313 53 V C 0.699 176.802 176.094 0.016 0.000 1.188 53 V CA 0.009 62.317 62.300 0.013 0.000 1.058 53 V CB 1.044 32.867 31.823 0.000 0.000 1.110 53 V HN 1.011 nan 8.190 nan 0.000 0.453 54 S N 0.376 116.079 115.700 0.004 0.000 2.399 54 S HA 0.024 4.494 4.470 -0.001 0.000 0.231 54 S C 0.882 175.500 174.600 0.030 0.000 1.022 54 S CA 0.959 59.168 58.200 0.015 0.000 0.983 54 S CB -0.748 62.453 63.200 0.001 0.000 0.803 54 S HN 2.073 nan 8.310 nan 0.000 0.480 55 S N -1.831 113.880 115.700 0.017 0.000 2.636 55 S HA 0.669 5.138 4.470 -0.001 0.000 0.268 55 S C 0.792 175.400 174.600 0.013 0.000 1.159 55 S CA -0.433 57.781 58.200 0.022 0.000 0.815 55 S CB 0.788 63.982 63.200 -0.011 0.000 1.130 55 S HN 0.276 nan 8.310 nan 0.000 0.471 56 G N 0.805 109.609 108.800 0.008 0.000 2.448 56 G HA2 0.025 3.985 3.960 -0.001 0.000 0.218 56 G HA3 0.025 3.985 3.960 -0.001 0.000 0.218 56 G C 1.205 176.095 174.900 -0.018 0.000 1.135 56 G CA 0.963 46.068 45.100 0.008 0.000 0.784 56 G HN 0.674 nan 8.290 nan 0.000 0.543 57 S N 0.684 116.367 115.700 -0.029 0.000 2.355 57 S HA -0.135 4.334 4.470 -0.001 0.000 0.222 57 S C 2.755 177.343 174.600 -0.021 0.000 1.031 57 S CA 1.944 60.141 58.200 -0.005 0.000 0.993 57 S CB -0.489 62.722 63.200 0.017 0.000 0.859 57 S HN 0.658 nan 8.310 nan 0.000 0.453 58 T N 1.227 115.758 114.554 -0.039 0.000 2.915 58 T HA 0.092 4.441 4.350 -0.001 0.000 0.269 58 T C 1.910 176.573 174.700 -0.062 0.000 1.071 58 T CA 0.983 63.036 62.100 -0.079 0.000 1.132 58 T CB -0.487 68.329 68.868 -0.088 0.000 0.878 58 T HN 0.345 nan 8.240 nan 0.000 0.479 59 A N 2.782 125.587 122.820 -0.026 0.000 1.877 59 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 59 A C 2.375 179.950 177.584 -0.015 0.000 1.186 59 A CA 1.740 53.774 52.037 -0.005 0.000 0.620 59 A CB -0.837 18.177 19.000 0.023 0.000 0.822 59 A HN 0.456 nan 8.150 nan 0.000 0.443 60 N N -0.244 118.440 118.700 -0.028 0.000 2.084 60 N HA -0.130 4.609 4.740 -0.001 0.000 0.190 60 N C 1.631 177.123 175.510 -0.031 0.000 1.030 60 N CA 1.449 54.476 53.050 -0.038 0.000 0.849 60 N CB -0.625 37.830 38.487 -0.053 0.000 1.012 60 N HN 0.479 nan 8.380 nan 0.000 0.423 61 L N 0.355 121.558 121.223 -0.034 0.000 1.989 61 L HA -0.123 4.217 4.340 -0.001 0.000 0.211 61 L C 1.683 178.526 176.870 -0.045 0.000 1.071 61 L CA 1.479 56.301 54.840 -0.029 0.000 0.749 61 L CB -0.559 41.436 42.059 -0.108 0.000 0.890 61 L HN 0.033 nan 8.230 nan 0.000 0.431 62 L N -0.731 120.462 121.223 -0.050 0.000 2.191 62 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 62 L C 2.484 179.362 176.870 0.013 0.000 1.103 62 L CA 2.176 57.020 54.840 0.006 0.000 0.769 62 L CB -0.949 41.119 42.059 0.015 0.000 0.908 62 L HN 0.540 nan 8.230 nan 0.000 0.438 63 M N -1.540 118.057 119.600 -0.005 0.000 2.132 63 M HA -0.183 4.297 4.480 -0.001 0.000 0.263 63 M C 1.951 178.239 176.300 -0.020 0.000 1.065 63 M CA 1.747 57.048 55.300 0.002 0.000 1.122 63 M CB 0.009 32.606 32.600 -0.005 0.000 1.365 63 M HN 0.066 nan 8.290 nan 0.000 0.411 64 I N 1.232 121.766 120.570 -0.060 0.000 2.233 64 I HA -0.138 4.032 4.170 -0.001 0.000 0.243 64 I C 2.872 178.856 176.117 -0.223 0.000 1.093 64 I CA 1.411 62.657 61.300 -0.091 0.000 1.380 64 I CB -2.064 35.885 38.000 -0.084 0.000 1.067 64 I HN 0.419 nan 8.210 nan 0.000 0.413 65 A N 1.435 123.997 122.820 -0.430 0.000 1.859 65 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 65 A C 2.631 180.176 177.584 -0.065 0.000 1.198 65 A CA 2.840 54.551 52.037 -0.543 0.000 0.629 65 A CB -1.163 17.831 19.000 -0.010 0.000 0.830 65 A HN 0.425 nan 8.150 nan 0.000 0.446 66 A N -0.172 122.701 122.820 0.089 0.000 1.944 66 A HA -0.267 4.052 4.320 -0.001 0.000 0.222 66 A C 2.111 179.755 177.584 0.100 0.000 1.237 66 A CA 2.035 54.172 52.037 0.166 0.000 0.668 66 A CB -0.983 18.084 19.000 0.112 0.000 0.830 66 A HN 0.583 nan 8.150 nan 0.000 0.471 67 L N -2.390 118.852 121.223 0.031 0.000 2.189 67 L HA -0.208 4.131 4.340 -0.001 0.000 0.214 67 L C 2.074 178.806 176.870 -0.229 0.000 1.097 67 L CA 1.362 56.150 54.840 -0.088 0.000 0.764 67 L CB -0.616 41.355 42.059 -0.145 0.000 0.900 67 L HN 0.442 nan 8.230 nan 0.000 0.436 68 F N -1.877 117.796 119.950 -0.461 0.000 2.776 68 F HA 0.062 4.589 4.527 -0.001 0.000 0.300 68 F C 1.545 176.950 175.800 -0.658 0.000 1.116 68 F CA 0.191 57.827 58.000 -0.606 0.000 1.375 68 F CB -0.198 38.281 39.000 -0.868 0.000 1.109 68 F HN -0.076 nan 8.300 nan 0.000 0.585 69 F N -0.508 119.553 119.950 0.185 0.000 2.721 69 F HA 0.142 4.668 4.527 -0.001 0.000 0.301 69 F C 1.399 177.240 175.800 0.069 0.000 1.096 69 F CA -0.638 57.432 58.000 0.117 0.000 1.308 69 F CB -1.454 37.607 39.000 0.101 0.000 1.086 69 F HN -0.267 nan 8.300 nan 0.000 0.587 70 T N -1.665 112.965 114.554 0.126 0.000 2.939 70 T HA -0.037 4.312 4.350 -0.001 0.000 0.319 70 T C 1.378 176.124 174.700 0.075 0.000 1.082 70 T CA -0.436 61.712 62.100 0.081 0.000 1.133 70 T CB 0.983 69.865 68.868 0.023 0.000 1.019 70 T HN -0.101 nan 8.240 nan 0.000 0.548 71 K N 1.306 121.746 120.400 0.067 0.000 2.097 71 K HA -0.164 4.155 4.320 -0.001 0.000 0.214 71 K C 1.025 177.651 176.600 0.043 0.000 1.052 71 K CA 1.877 58.198 56.287 0.058 0.000 0.932 71 K CB -0.327 32.199 32.500 0.044 0.000 0.716 71 K HN 0.897 nan 8.250 nan 0.000 0.455 72 K N 0.830 121.244 120.400 0.024 0.000 2.449 72 K HA 0.236 4.555 4.320 -0.001 0.000 0.257 72 K C -2.652 173.937 176.600 -0.018 0.000 0.989 72 K CA -2.173 54.117 56.287 0.006 0.000 0.916 72 K CB 1.498 33.998 32.500 -0.001 0.000 1.136 72 K HN -0.193 nan 8.250 nan 0.000 0.439 73 P HA -0.111 nan 4.420 nan 0.000 0.266 73 P C -0.393 176.821 177.300 -0.143 0.000 1.180 73 P CA 0.105 63.144 63.100 -0.101 0.000 0.765 73 P CB 0.737 32.368 31.700 -0.114 0.000 0.806 74 R N 1.397 121.769 120.500 -0.213 0.000 2.128 74 R HA 0.257 4.596 4.340 -0.001 0.000 0.211 74 R C 0.826 176.956 176.300 -0.282 0.000 1.067 74 R CA 0.536 56.516 56.100 -0.200 0.000 1.010 74 R CB -0.142 30.065 30.300 -0.155 0.000 0.922 74 R HN 0.452 nan 8.270 nan 0.000 0.457 75 L N 1.089 122.001 121.223 -0.518 0.000 2.301 75 L HA 0.445 4.785 4.340 -0.001 0.000 0.264 75 L C -0.573 175.872 176.870 -0.709 0.000 1.016 75 L CA -0.983 53.494 54.840 -0.605 0.000 0.821 75 L CB 2.181 43.778 42.059 -0.770 0.000 1.346 75 L HN -0.038 nan 8.230 nan 0.000 0.429 76 K N 0.095 120.271 120.400 -0.373 0.000 2.536 76 K HA 0.496 4.815 4.320 -0.001 0.000 0.269 76 K C -1.499 175.140 176.600 0.064 0.000 0.965 76 K CA -1.126 55.095 56.287 -0.111 0.000 0.860 76 K CB 1.942 34.410 32.500 -0.054 0.000 1.423 76 K HN 0.385 nan 8.250 nan 0.000 0.438 77 K N 0.538 121.053 120.400 0.192 0.000 2.494 77 K HA 0.137 4.457 4.320 -0.001 0.000 0.273 77 K C 0.794 177.460 176.600 0.110 0.000 0.970 77 K CA 0.652 57.051 56.287 0.187 0.000 0.963 77 K CB -0.066 32.524 32.500 0.150 0.000 0.913 77 K HN 1.003 nan 8.250 nan 0.000 0.502 78 G N 0.955 109.822 108.800 0.111 0.000 2.347 78 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.247 78 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.247 78 G C -0.189 174.754 174.900 0.071 0.000 1.037 78 G CA 0.426 45.577 45.100 0.084 0.000 0.622 78 G HN 0.766 nan 8.290 nan 0.000 0.521 79 D N 1.578 122.011 120.400 0.056 0.000 2.548 79 D HA 0.289 4.928 4.640 -0.001 0.000 0.231 79 D C 0.774 177.101 176.300 0.046 0.000 1.142 79 D CA 0.764 54.779 54.000 0.025 0.000 0.866 79 D CB 0.661 41.446 40.800 -0.025 0.000 1.190 79 D HN 0.710 nan 8.370 nan 0.000 0.469 80 E N 1.953 122.173 120.200 0.034 0.000 2.249 80 E HA 0.414 4.764 4.350 -0.001 0.000 0.280 80 E C -0.935 175.681 176.600 0.026 0.000 1.016 80 E CA -0.570 55.857 56.400 0.045 0.000 0.830 80 E CB 0.971 30.695 29.700 0.041 0.000 1.081 80 E HN 0.412 nan 8.360 nan 0.000 0.395 81 I N 4.907 125.496 120.570 0.032 0.000 2.608 81 I HA 0.351 4.520 4.170 -0.001 0.000 0.295 81 I C -1.247 174.854 176.117 -0.027 0.000 1.049 81 I CA -1.168 60.132 61.300 0.000 0.000 1.063 81 I CB 1.468 39.472 38.000 0.005 0.000 1.248 81 I HN 0.612 nan 8.210 nan 0.000 0.424 82 I N 7.628 128.168 120.570 -0.050 0.000 2.336 82 I HA 0.418 4.588 4.170 -0.001 0.000 0.292 82 I C -0.329 175.717 176.117 -0.117 0.000 0.991 82 I CA -0.383 60.871 61.300 -0.075 0.000 1.227 82 I CB 1.549 39.509 38.000 -0.067 0.000 1.366 82 I HN 0.306 nan 8.210 nan 0.000 0.466 83 V N 4.324 124.137 119.914 -0.167 0.000 3.130 83 V HA 0.756 4.875 4.120 -0.001 0.000 0.310 83 V C -2.809 173.234 176.094 -0.085 0.000 1.158 83 V CA -2.263 59.933 62.300 -0.174 0.000 1.029 83 V CB 1.802 33.477 31.823 -0.245 0.000 1.057 83 V HN 0.427 nan 8.190 nan 0.000 0.436 84 P HA 0.370 nan 4.420 nan 0.000 0.278 84 P C 0.416 177.887 177.300 0.284 0.000 1.258 84 P CA -0.118 63.031 63.100 0.082 0.000 0.811 84 P CB 1.593 33.299 31.700 0.009 0.000 1.063 85 A N 1.004 124.003 122.820 0.298 0.000 2.216 85 A HA 0.101 4.420 4.320 -0.001 0.000 0.214 85 A C 0.734 178.497 177.584 0.299 0.000 1.160 85 A CA 1.104 53.356 52.037 0.358 0.000 0.725 85 A CB -0.539 18.576 19.000 0.191 0.000 0.784 85 A HN 0.383 nan 8.150 nan 0.000 0.472 86 V N -0.727 119.333 119.914 0.243 0.000 2.623 86 V HA 0.698 4.817 4.120 -0.001 0.000 0.304 86 V C -0.244 175.926 176.094 0.126 0.000 1.054 86 V CA 0.151 62.560 62.300 0.181 0.000 0.882 86 V CB 1.445 33.322 31.823 0.091 0.000 1.002 86 V HN 0.381 nan 8.190 nan 0.000 0.424 87 S N 3.456 119.232 115.700 0.128 0.000 2.636 87 S HA 0.300 4.769 4.470 -0.001 0.000 0.266 87 S C -2.184 172.409 174.600 -0.011 0.000 1.116 87 S CA -0.618 57.575 58.200 -0.012 0.000 0.893 87 S CB 0.692 63.753 63.200 -0.231 0.000 1.171 87 S HN 0.800 nan 8.310 nan 0.000 0.482 88 W N 2.887 124.059 121.300 -0.212 0.000 2.238 88 W HA 0.262 4.922 4.660 -0.001 0.000 0.321 88 W C 1.624 177.986 176.519 -0.261 0.000 1.293 88 W CA 0.626 57.853 57.345 -0.196 0.000 1.204 88 W CB 1.140 30.476 29.460 -0.206 0.000 1.167 88 W HN 1.023 nan 8.180 nan 0.000 0.553 89 S N 1.882 116.773 115.700 -1.348 0.000 2.378 89 S HA -0.350 4.119 4.470 -0.001 0.000 0.229 89 S C 1.714 175.731 174.600 -0.972 0.000 1.052 89 S CA 2.596 60.186 58.200 -1.016 0.000 1.084 89 S CB -1.337 61.344 63.200 -0.865 0.000 0.950 89 S HN 0.674 nan 8.310 nan 0.000 0.440 90 T N -1.389 112.843 114.554 -0.537 0.000 3.139 90 T HA -0.002 4.347 4.350 -0.001 0.000 0.267 90 T C 1.470 176.029 174.700 -0.235 0.000 1.164 90 T CA 1.364 63.334 62.100 -0.217 0.000 1.075 90 T CB -1.151 67.801 68.868 0.139 0.000 0.904 90 T HN 0.552 nan 8.240 nan 0.000 0.540 91 T N 0.684 114.964 114.554 -0.456 0.000 2.942 91 T HA 0.050 4.400 4.350 -0.001 0.000 0.265 91 T C 1.178 175.541 174.700 -0.562 0.000 1.062 91 T CA 0.977 62.730 62.100 -0.578 0.000 1.139 91 T CB -0.325 67.961 68.868 -0.971 0.000 0.883 91 T HN 0.578 nan 8.240 nan 0.000 0.468 92 Y N -0.035 120.049 120.300 -0.361 0.000 2.177 92 Y HA 0.073 4.623 4.550 -0.001 0.000 0.291 92 Y C 2.367 178.371 175.900 0.173 0.000 1.117 92 Y CA 0.112 58.115 58.100 -0.160 0.000 1.114 92 Y CB -1.037 37.191 38.460 -0.386 0.000 1.017 92 Y HN 0.042 nan 8.280 nan 0.000 0.505 93 Y N -0.110 120.371 120.300 0.301 0.000 2.073 93 Y HA -0.262 4.287 4.550 -0.001 0.000 0.270 93 Y C -0.433 175.493 175.900 0.044 0.000 1.226 93 Y CA 1.336 59.522 58.100 0.144 0.000 1.117 93 Y CB -2.732 35.778 38.460 0.083 0.000 0.939 93 Y HN 0.189 nan 8.280 nan 0.000 0.504 94 P HA -0.151 nan 4.420 nan 0.000 0.218 94 P C 1.561 179.002 177.300 0.235 0.000 1.146 94 P CA 1.627 64.850 63.100 0.205 0.000 0.813 94 P CB -0.284 31.498 31.700 0.137 0.000 0.778 95 L N -1.038 120.297 121.223 0.186 0.000 2.131 95 L HA -0.053 4.287 4.340 -0.001 0.000 0.206 95 L C 2.785 179.722 176.870 0.111 0.000 1.087 95 L CA 1.058 56.010 54.840 0.186 0.000 0.767 95 L CB -1.171 41.005 42.059 0.195 0.000 0.917 95 L HN -0.042 nan 8.230 nan 0.000 0.441 96 Q N 0.765 120.540 119.800 -0.042 0.000 2.119 96 Q HA -0.217 4.123 4.340 -0.001 0.000 0.201 96 Q C 2.038 177.926 176.000 -0.186 0.000 0.972 96 Q CA 1.634 57.239 55.803 -0.330 0.000 0.847 96 Q CB 0.074 28.199 28.738 -1.022 0.000 0.903 96 Q HN 0.574 nan 8.270 nan 0.000 0.433 97 Q N -1.268 118.460 119.800 -0.119 0.000 2.297 97 Q HA -0.092 4.247 4.340 -0.001 0.000 0.204 97 Q C 0.581 176.385 176.000 -0.327 0.000 0.962 97 Q CA 0.889 56.577 55.803 -0.191 0.000 0.879 97 Q CB 0.232 28.883 28.738 -0.146 0.000 0.947 97 Q HN 0.369 nan 8.270 nan 0.000 0.462 98 Y N -0.835 119.414 120.300 -0.086 0.000 2.524 98 Y HA 0.264 4.814 4.550 -0.001 0.000 0.266 98 Y C 0.953 176.830 175.900 -0.038 0.000 1.180 98 Y CA 0.085 58.087 58.100 -0.163 0.000 1.244 98 Y CB 0.986 39.264 38.460 -0.304 0.000 1.125 98 Y HN 0.075 nan 8.280 nan 0.000 0.524 99 G N 1.553 110.386 108.800 0.056 0.000 2.350 99 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.298 99 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.298 99 G C -0.221 174.774 174.900 0.159 0.000 1.037 99 G CA 0.101 45.250 45.100 0.082 0.000 1.074 99 G HN 0.301 nan 8.290 nan 0.000 0.511 100 L N -1.178 120.156 121.223 0.185 0.000 2.448 100 L HA 0.776 5.115 4.340 -0.001 0.000 0.258 100 L C 0.902 177.874 176.870 0.171 0.000 1.104 100 L CA -1.396 53.555 54.840 0.185 0.000 0.800 100 L CB 0.940 43.112 42.059 0.188 0.000 1.241 100 L HN 0.281 nan 8.230 nan 0.000 0.472 101 R N 0.690 121.279 120.500 0.149 0.000 2.255 101 R HA 0.487 4.827 4.340 -0.001 0.000 0.326 101 R C -1.686 174.719 176.300 0.174 0.000 0.986 101 R CA -0.434 55.765 56.100 0.166 0.000 0.847 101 R CB 0.911 31.283 30.300 0.121 0.000 1.111 101 R HN 0.295 nan 8.270 nan 0.000 0.452 102 V N 5.332 125.399 119.914 0.255 0.000 2.407 102 V HA 0.408 4.527 4.120 -0.001 0.000 0.278 102 V C -0.004 176.242 176.094 0.254 0.000 1.037 102 V CA -0.623 61.806 62.300 0.215 0.000 0.900 102 V CB 1.203 33.189 31.823 0.272 0.000 0.983 102 V HN 0.764 nan 8.190 nan 0.000 0.459 103 K N 4.837 125.306 120.400 0.116 0.000 2.483 103 K HA 0.534 4.854 4.320 -0.001 0.000 0.256 103 K C -1.415 175.274 176.600 0.148 0.000 0.961 103 K CA -0.500 55.909 56.287 0.202 0.000 0.873 103 K CB 0.835 33.413 32.500 0.131 0.000 1.107 103 K HN 0.408 nan 8.250 nan 0.000 0.432 104 F N 2.284 122.328 119.950 0.156 0.000 2.371 104 F HA 0.404 4.931 4.527 -0.001 0.000 0.329 104 F C 0.233 176.100 175.800 0.112 0.000 1.107 104 F CA -0.626 57.450 58.000 0.126 0.000 1.137 104 F CB 1.430 40.502 39.000 0.119 0.000 1.214 104 F HN 0.064 nan 8.300 nan 0.000 0.536 105 V N 1.215 121.290 119.914 0.268 0.000 2.789 105 V HA 0.235 4.355 4.120 -0.001 0.000 0.311 105 V C -0.352 175.834 176.094 0.153 0.000 1.073 105 V CA -1.039 61.359 62.300 0.164 0.000 0.921 105 V CB 1.889 33.726 31.823 0.024 0.000 1.009 105 V HN 0.659 nan 8.190 nan 0.000 0.426 106 D N 1.718 122.199 120.400 0.135 0.000 2.352 106 D HA 0.231 4.870 4.640 -0.001 0.000 0.238 106 D C 0.092 176.431 176.300 0.065 0.000 1.286 106 D CA 0.238 54.298 54.000 0.100 0.000 0.923 106 D CB 0.751 41.601 40.800 0.083 0.000 1.146 106 D HN 0.480 nan 8.370 nan 0.000 0.471 107 I N -1.707 118.895 120.570 0.053 0.000 3.619 107 I HA 0.441 4.611 4.170 -0.001 0.000 0.284 107 I C -0.041 176.085 176.117 0.015 0.000 1.240 107 I CA -0.845 60.469 61.300 0.024 0.000 1.016 107 I CB 0.690 38.709 38.000 0.031 0.000 1.374 107 I HN 0.067 nan 8.210 nan 0.000 0.553 108 D N 0.779 121.178 120.400 -0.002 0.000 2.303 108 D HA 0.217 4.856 4.640 -0.001 0.000 0.236 108 D C 0.459 176.769 176.300 0.017 0.000 1.068 108 D CA -0.457 53.542 54.000 -0.002 0.000 0.830 108 D CB 1.646 42.432 40.800 -0.023 0.000 1.109 108 D HN 0.620 nan 8.370 nan 0.000 0.496 109 I N 4.311 124.897 120.570 0.026 0.000 2.657 109 I HA -0.201 3.969 4.170 -0.001 0.000 0.261 109 I C 1.206 177.359 176.117 0.059 0.000 1.212 109 I CA 1.283 62.613 61.300 0.049 0.000 1.453 109 I CB -0.282 37.736 38.000 0.029 0.000 1.092 109 I HN 0.414 nan 8.210 nan 0.000 0.452 110 N N -1.300 117.423 118.700 0.040 0.000 2.322 110 N HA -0.071 4.669 4.740 -0.001 0.000 0.186 110 N C 1.664 177.199 175.510 0.042 0.000 1.037 110 N CA 1.439 54.519 53.050 0.051 0.000 0.869 110 N CB -0.218 38.293 38.487 0.041 0.000 1.036 110 N HN 0.390 nan 8.380 nan 0.000 0.439 111 T N -1.098 113.462 114.554 0.010 0.000 3.014 111 T HA 0.155 4.505 4.350 -0.001 0.000 0.263 111 T C 1.042 175.723 174.700 -0.031 0.000 1.078 111 T CA 0.392 62.480 62.100 -0.020 0.000 1.135 111 T CB -0.166 68.670 68.868 -0.052 0.000 0.895 111 T HN 0.227 nan 8.240 nan 0.000 0.480 112 L N -0.931 120.284 121.223 -0.013 0.000 5.044 112 L HA -0.160 4.180 4.340 -0.001 0.000 0.412 112 L C -0.103 176.741 176.870 -0.044 0.000 0.971 112 L CA 0.272 55.107 54.840 -0.009 0.000 1.411 112 L CB -2.279 39.779 42.059 -0.001 0.000 1.884 112 L HN 0.345 nan 8.230 nan 0.000 0.631 113 N N 0.344 118.999 118.700 -0.074 0.000 2.447 113 N HA 0.490 5.230 4.740 -0.001 0.000 0.271 113 N C 0.095 175.546 175.510 -0.098 0.000 1.226 113 N CA -0.575 52.407 53.050 -0.114 0.000 0.980 113 N CB 1.146 39.526 38.487 -0.178 0.000 1.206 113 N HN 0.118 nan 8.380 nan 0.000 0.558 114 I N 0.655 121.151 120.570 -0.124 0.000 2.880 114 I HA -0.188 3.982 4.170 -0.001 0.000 0.296 114 I C 0.255 176.312 176.117 -0.099 0.000 1.220 114 I CA 0.309 61.550 61.300 -0.099 0.000 1.435 114 I CB 0.299 38.221 38.000 -0.130 0.000 1.339 114 I HN 0.438 nan 8.210 nan 0.000 0.583 115 D N 6.391 126.756 120.400 -0.060 0.000 2.317 115 D HA 0.118 4.757 4.640 -0.001 0.000 0.252 115 D C 1.023 177.279 176.300 -0.073 0.000 1.174 115 D CA 0.064 54.032 54.000 -0.054 0.000 0.866 115 D CB 0.803 41.593 40.800 -0.017 0.000 1.127 115 D HN 0.437 nan 8.370 nan 0.000 0.467 116 I N 2.817 123.337 120.570 -0.085 0.000 2.099 116 I HA -0.254 3.915 4.170 -0.001 0.000 0.239 116 I C 2.025 178.102 176.117 -0.066 0.000 1.066 116 I CA 1.081 62.327 61.300 -0.090 0.000 1.324 116 I CB -0.053 37.895 38.000 -0.086 0.000 1.037 116 I HN 0.519 nan 8.210 nan 0.000 0.401 117 E N 0.683 120.858 120.200 -0.041 0.000 2.097 117 E HA -0.206 4.143 4.350 -0.001 0.000 0.196 117 E C 2.203 178.790 176.600 -0.021 0.000 1.000 117 E CA 1.917 58.304 56.400 -0.022 0.000 0.804 117 E CB -0.076 29.621 29.700 -0.004 0.000 0.740 117 E HN 0.388 nan 8.360 nan 0.000 0.454 118 S N 0.007 115.693 115.700 -0.023 0.000 2.345 118 S HA -0.135 4.334 4.470 -0.001 0.000 0.220 118 S C 1.871 176.352 174.600 -0.200 0.000 1.031 118 S CA 1.024 59.205 58.200 -0.032 0.000 0.996 118 S CB -0.530 62.682 63.200 0.019 0.000 0.882 118 S HN 0.394 nan 8.310 nan 0.000 0.445 119 L N 2.337 123.459 121.223 -0.169 0.000 2.129 119 L HA -0.055 4.285 4.340 -0.001 0.000 0.212 119 L C 1.978 178.750 176.870 -0.163 0.000 1.087 119 L CA 1.858 56.581 54.840 -0.194 0.000 0.757 119 L CB -0.565 41.408 42.059 -0.145 0.000 0.896 119 L HN 0.162 nan 8.230 nan 0.000 0.434 120 K N -0.240 120.094 120.400 -0.111 0.000 2.026 120 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 120 K C 2.016 178.578 176.600 -0.064 0.000 1.048 120 K CA 1.992 58.236 56.287 -0.071 0.000 0.929 120 K CB -0.130 32.344 32.500 -0.042 0.000 0.713 120 K HN 0.513 nan 8.250 nan 0.000 0.439 121 E N -0.540 119.623 120.200 -0.061 0.000 2.285 121 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 121 E C 1.641 178.208 176.600 -0.055 0.000 0.997 121 E CA 0.719 57.124 56.400 0.008 0.000 0.845 121 E CB 0.143 29.935 29.700 0.153 0.000 0.782 121 E HN 0.424 nan 8.360 nan 0.000 0.491 122 A N 0.640 123.259 122.820 -0.335 0.000 1.930 122 A HA -0.007 4.312 4.320 -0.001 0.000 0.215 122 A C 1.189 178.703 177.584 -0.117 0.000 1.176 122 A CA 0.250 52.064 52.037 -0.371 0.000 0.632 122 A CB 0.026 18.675 19.000 -0.584 0.000 0.819 122 A HN 0.052 nan 8.150 nan 0.000 0.445 123 V N 1.853 121.706 119.914 -0.101 0.000 2.485 123 V HA 0.301 4.420 4.120 -0.001 0.000 0.287 123 V C 0.381 176.461 176.094 -0.023 0.000 1.022 123 V CA 0.462 62.730 62.300 -0.053 0.000 1.067 123 V CB 0.480 32.271 31.823 -0.054 0.000 0.967 123 V HN 0.482 nan 8.190 nan 0.000 0.479 124 T N 2.760 117.309 114.554 -0.008 0.000 2.831 124 T HA 0.258 4.608 4.350 -0.001 0.000 0.287 124 T C 0.652 175.354 174.700 0.003 0.000 1.070 124 T CA -0.531 61.572 62.100 0.006 0.000 1.010 124 T CB 1.519 70.399 68.868 0.020 0.000 1.264 124 T HN 0.596 nan 8.240 nan 0.000 0.532 125 D N 0.863 121.267 120.400 0.006 0.000 2.371 125 D HA -0.022 4.617 4.640 -0.001 0.000 0.221 125 D C 1.734 178.036 176.300 0.003 0.000 0.986 125 D CA 0.627 54.629 54.000 0.003 0.000 0.899 125 D CB 0.081 40.884 40.800 0.005 0.000 0.902 125 D HN 0.472 nan 8.370 nan 0.000 0.530 126 S N -1.424 114.280 115.700 0.007 0.000 2.524 126 S HA 0.019 4.489 4.470 -0.001 0.000 0.216 126 S C 0.992 175.594 174.600 0.005 0.000 0.987 126 S CA -0.235 57.971 58.200 0.008 0.000 0.909 126 S CB 0.107 63.318 63.200 0.018 0.000 0.781 126 S HN -0.059 nan 8.310 nan 0.000 0.521 127 T N 3.234 117.788 114.554 -0.000 0.000 2.779 127 T HA 0.288 4.638 4.350 -0.001 0.000 0.296 127 T C 0.779 175.471 174.700 -0.015 0.000 0.938 127 T CA -0.322 61.774 62.100 -0.007 0.000 1.119 127 T CB 1.063 69.922 68.868 -0.014 0.000 0.891 127 T HN -0.043 nan 8.240 nan 0.000 0.526 128 K N 1.631 122.020 120.400 -0.018 0.000 2.211 128 K HA 0.451 4.770 4.320 -0.001 0.000 0.201 128 K C 0.614 177.193 176.600 -0.035 0.000 1.052 128 K CA 0.190 56.458 56.287 -0.032 0.000 0.973 128 K CB 0.222 32.694 32.500 -0.046 0.000 0.766 128 K HN 0.817 nan 8.250 nan 0.000 0.466 129 A N -0.433 122.369 122.820 -0.030 0.000 2.540 129 A HA 0.635 4.955 4.320 -0.001 0.000 0.291 129 A C -1.662 175.901 177.584 -0.035 0.000 1.083 129 A CA -0.737 51.281 52.037 -0.032 0.000 0.650 129 A CB 0.859 19.836 19.000 -0.039 0.000 1.292 129 A HN -0.022 nan 8.150 nan 0.000 0.435 130 I N 1.217 121.765 120.570 -0.036 0.000 2.531 130 I HA 0.283 4.453 4.170 -0.001 0.000 0.283 130 I C -0.951 175.135 176.117 -0.052 0.000 1.083 130 I CA -0.146 61.123 61.300 -0.051 0.000 1.071 130 I CB 1.650 39.619 38.000 -0.052 0.000 1.210 130 I HN 0.596 nan 8.210 nan 0.000 0.450 131 L N 7.370 128.547 121.223 -0.076 0.000 2.302 131 L HA 0.316 4.656 4.340 -0.001 0.000 0.285 131 L C 0.680 177.481 176.870 -0.114 0.000 1.090 131 L CA -0.022 54.764 54.840 -0.091 0.000 0.866 131 L CB 0.710 42.695 42.059 -0.124 0.000 1.244 131 L HN 0.714 nan 8.230 nan 0.000 0.435 132 T N 1.310 115.813 114.554 -0.084 0.000 2.849 132 T HA 0.486 4.835 4.350 -0.001 0.000 0.284 132 T C -0.121 174.503 174.700 -0.126 0.000 1.004 132 T CA -0.674 61.354 62.100 -0.120 0.000 1.021 132 T CB 1.875 70.655 68.868 -0.146 0.000 1.013 132 T HN 0.252 nan 8.240 nan 0.000 0.527 133 V N 2.732 122.553 119.914 -0.155 0.000 2.419 133 V HA 0.320 4.440 4.120 -0.001 0.000 0.287 133 V C -0.429 175.573 176.094 -0.154 0.000 1.017 133 V CA -1.241 60.964 62.300 -0.159 0.000 0.844 133 V CB 1.199 32.911 31.823 -0.184 0.000 1.011 133 V HN 0.887 nan 8.190 nan 0.000 0.429 134 N N 4.397 123.019 118.700 -0.130 0.000 2.400 134 N HA 0.207 4.946 4.740 -0.001 0.000 0.267 134 N C -0.475 174.942 175.510 -0.156 0.000 1.208 134 N CA -0.157 52.817 53.050 -0.127 0.000 0.951 134 N CB 1.359 39.802 38.487 -0.074 0.000 1.227 134 N HN 0.491 nan 8.380 nan 0.000 0.488 135 L N 3.440 124.566 121.223 -0.161 0.000 2.331 135 L HA 0.160 4.499 4.340 -0.001 0.000 0.278 135 L C 1.246 178.011 176.870 -0.174 0.000 1.106 135 L CA 0.115 54.852 54.840 -0.172 0.000 0.824 135 L CB 0.353 42.334 42.059 -0.128 0.000 1.142 135 L HN 0.509 nan 8.230 nan 0.000 0.443 136 L N 4.813 125.906 121.223 -0.217 0.000 4.179 136 L HA -0.334 4.005 4.340 -0.001 0.000 0.418 136 L C 1.128 177.972 176.870 -0.043 0.000 1.168 136 L CA 0.631 55.405 54.840 -0.109 0.000 0.972 136 L CB -2.345 39.708 42.059 -0.010 0.000 2.005 136 L HN 1.096 nan 8.230 nan 0.000 0.935 137 G N -1.459 107.306 108.800 -0.060 0.000 2.254 137 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.225 137 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.225 137 G C 0.198 175.007 174.900 -0.152 0.000 1.003 137 G CA 0.292 45.380 45.100 -0.020 0.000 0.622 137 G HN 0.371 nan 8.290 nan 0.000 0.507 138 N N 2.856 121.421 118.700 -0.225 0.000 2.452 138 N HA 0.470 5.209 4.740 -0.001 0.000 0.266 138 N C -2.224 173.205 175.510 -0.135 0.000 1.175 138 N CA -1.311 51.611 53.050 -0.213 0.000 0.945 138 N CB 1.350 39.699 38.487 -0.229 0.000 1.063 138 N HN 0.242 nan 8.380 nan 0.000 0.472 139 P HA 0.168 nan 4.420 nan 0.000 0.276 139 P C -0.458 176.718 177.300 -0.208 0.000 1.252 139 P CA -0.403 62.662 63.100 -0.059 0.000 0.802 139 P CB 0.892 32.618 31.700 0.044 0.000 1.035 140 N N 1.258 119.747 118.700 -0.353 0.000 2.493 140 N HA 0.069 4.808 4.740 -0.001 0.000 0.275 140 N C 0.221 175.124 175.510 -1.011 0.000 1.186 140 N CA -0.301 52.269 53.050 -0.801 0.000 0.978 140 N CB 0.401 38.056 38.487 -1.386 0.000 1.184 140 N HN 0.380 nan 8.380 nan 0.000 0.487 141 N N 2.090 120.300 118.700 -0.816 0.000 2.971 141 N HA 0.010 4.749 4.740 -0.001 0.000 0.294 141 N C 0.121 175.136 175.510 -0.824 0.000 1.210 141 N CA -0.067 52.521 53.050 -0.770 0.000 1.157 141 N CB -0.737 37.551 38.487 -0.333 0.000 1.450 141 N HN 0.390 nan 8.380 nan 0.000 0.527 142 F N -0.077 119.187 119.950 -1.143 0.000 2.605 142 F HA -0.090 4.436 4.527 -0.001 0.000 0.296 142 F C 1.763 177.451 175.800 -0.186 0.000 1.146 142 F CA 0.400 57.993 58.000 -0.678 0.000 1.478 142 F CB 0.159 38.575 39.000 -0.975 0.000 1.107 142 F HN 0.289 nan 8.300 nan 0.000 0.600 143 D N -0.301 120.156 120.400 0.094 0.000 2.201 143 D HA -0.075 4.564 4.640 -0.001 0.000 0.209 143 D C 2.241 178.598 176.300 0.095 0.000 0.961 143 D CA 0.762 54.916 54.000 0.256 0.000 0.861 143 D CB 0.010 41.038 40.800 0.380 0.000 0.997 143 D HN 0.080 nan 8.370 nan 0.000 0.486 144 E N 0.814 121.018 120.200 0.006 0.000 2.051 144 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 144 E C 2.356 178.919 176.600 -0.061 0.000 0.991 144 E CA 0.434 56.812 56.400 -0.036 0.000 0.799 144 E CB -0.163 29.487 29.700 -0.085 0.000 0.748 144 E HN 0.344 nan 8.360 nan 0.000 0.449 145 I N 1.468 121.963 120.570 -0.125 0.000 2.099 145 I HA -0.284 3.886 4.170 -0.001 0.000 0.239 145 I C 1.837 177.936 176.117 -0.031 0.000 1.066 145 I CA 1.276 62.504 61.300 -0.120 0.000 1.324 145 I CB -1.439 36.436 38.000 -0.208 0.000 1.037 145 I HN 0.041 nan 8.210 nan 0.000 0.401 146 N N 1.475 120.190 118.700 0.024 0.000 2.192 146 N HA -0.173 4.566 4.740 -0.001 0.000 0.188 146 N C 1.675 177.210 175.510 0.042 0.000 1.013 146 N CA 1.216 54.304 53.050 0.063 0.000 0.863 146 N CB -0.300 38.260 38.487 0.121 0.000 0.990 146 N HN 0.493 nan 8.380 nan 0.000 0.430 147 K N -0.076 120.344 120.400 0.032 0.000 2.418 147 K HA 0.149 4.468 4.320 -0.001 0.000 0.195 147 K C 1.640 178.244 176.600 0.006 0.000 1.035 147 K CA 0.236 56.538 56.287 0.024 0.000 1.003 147 K CB 0.356 32.872 32.500 0.027 0.000 0.793 147 K HN 0.205 nan 8.250 nan 0.000 0.494 148 I N 0.871 121.435 120.570 -0.009 0.000 2.162 148 I HA -0.231 3.939 4.170 -0.001 0.000 0.238 148 I C 2.152 178.261 176.117 -0.013 0.000 1.076 148 I CA 1.135 62.423 61.300 -0.021 0.000 1.353 148 I CB -0.366 37.608 38.000 -0.044 0.000 1.063 148 I HN 0.053 nan 8.210 nan 0.000 0.408 149 I N 1.493 122.057 120.570 -0.010 0.000 2.227 149 I HA -0.296 3.873 4.170 -0.001 0.000 0.250 149 I C 1.410 177.529 176.117 0.004 0.000 1.087 149 I CA 1.621 62.920 61.300 -0.002 0.000 1.352 149 I CB -0.978 37.028 38.000 0.010 0.000 1.043 149 I HN 0.507 nan 8.210 nan 0.000 0.425 150 G N 0.489 109.294 108.800 0.009 0.000 2.372 150 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.290 150 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.290 150 G C 1.025 175.932 174.900 0.011 0.000 0.965 150 G CA 0.414 45.520 45.100 0.011 0.000 1.263 150 G HN 1.108 nan 8.290 nan 0.000 0.498 151 G N -0.480 108.329 108.800 0.016 0.000 2.230 151 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.270 151 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.270 151 G C 0.976 175.882 174.900 0.010 0.000 0.987 151 G CA 1.473 46.582 45.100 0.015 0.000 0.664 151 G HN 1.043 nan 8.290 nan 0.000 0.539 152 R N 0.009 120.513 120.500 0.007 0.000 2.905 152 R HA 0.128 4.468 4.340 -0.001 0.000 0.273 152 R C 0.651 176.952 176.300 0.001 0.000 1.033 152 R CA 0.370 56.471 56.100 0.002 0.000 1.182 152 R CB 0.132 30.431 30.300 -0.001 0.000 1.097 152 R HN 0.122 nan 8.270 nan 0.000 0.504 153 D N 1.101 121.498 120.400 -0.004 0.000 2.352 153 D HA 0.054 4.694 4.640 -0.001 0.000 0.236 153 D C -0.266 176.026 176.300 -0.014 0.000 1.148 153 D CA 0.138 54.133 54.000 -0.008 0.000 0.844 153 D CB 0.082 40.875 40.800 -0.012 0.000 0.933 153 D HN 0.211 nan 8.370 nan 0.000 0.507 154 I N 1.404 121.968 120.570 -0.011 0.000 2.533 154 I HA 0.039 4.208 4.170 -0.001 0.000 0.284 154 I C 0.910 177.021 176.117 -0.009 0.000 1.109 154 I CA -0.027 61.264 61.300 -0.015 0.000 1.412 154 I CB 0.617 38.609 38.000 -0.014 0.000 1.396 154 I HN -0.176 nan 8.210 nan 0.000 0.543 155 I N 5.995 126.555 120.570 -0.017 0.000 2.662 155 I HA 0.227 4.396 4.170 -0.001 0.000 0.291 155 I C -0.203 175.915 176.117 0.002 0.000 1.046 155 I CA -0.607 60.687 61.300 -0.009 0.000 1.361 155 I CB 1.054 39.040 38.000 -0.023 0.000 1.429 155 I HN 0.376 nan 8.210 nan 0.000 0.558 156 L N 6.336 127.573 121.223 0.023 0.000 2.329 156 L HA 0.660 5.000 4.340 -0.001 0.000 0.279 156 L C -1.108 175.785 176.870 0.038 0.000 1.014 156 L CA -0.177 54.689 54.840 0.043 0.000 0.814 156 L CB 1.207 43.323 42.059 0.095 0.000 1.257 156 L HN 0.442 nan 8.230 nan 0.000 0.424 157 L N 3.679 124.918 121.223 0.027 0.000 2.371 157 L HA 0.613 4.952 4.340 -0.001 0.000 0.262 157 L C -0.700 176.177 176.870 0.012 0.000 1.006 157 L CA -0.693 54.152 54.840 0.007 0.000 0.818 157 L CB 2.424 44.468 42.059 -0.024 0.000 1.354 157 L HN 0.577 nan 8.230 nan 0.000 0.415 158 E N 0.728 120.917 120.200 -0.017 0.000 2.248 158 E HA 0.192 4.541 4.350 -0.001 0.000 0.267 158 E C -1.539 174.989 176.600 -0.119 0.000 0.877 158 E CA -0.649 55.729 56.400 -0.038 0.000 0.759 158 E CB 2.433 32.108 29.700 -0.042 0.000 1.182 158 E HN 0.350 nan 8.360 nan 0.000 0.418 159 D N 2.695 123.009 120.400 -0.143 0.000 2.499 159 D HA 0.079 4.719 4.640 -0.001 0.000 0.225 159 D C -0.200 175.973 176.300 -0.213 0.000 1.124 159 D CA -0.274 53.616 54.000 -0.184 0.000 0.938 159 D CB 0.177 40.855 40.800 -0.203 0.000 1.014 159 D HN 0.245 nan 8.370 nan 0.000 0.517 160 N N 2.201 120.718 118.700 -0.306 0.000 2.375 160 N HA 0.001 4.740 4.740 -0.001 0.000 0.220 160 N C 0.971 176.288 175.510 -0.321 0.000 1.170 160 N CA -0.142 52.677 53.050 -0.385 0.000 0.833 160 N CB -0.341 37.742 38.487 -0.672 0.000 1.069 160 N HN 0.359 nan 8.380 nan 0.000 0.479 161 C N -0.314 118.864 119.300 -0.204 0.000 2.419 161 C HA -0.018 4.442 4.460 -0.001 0.000 0.281 161 C C 1.852 176.810 174.990 -0.053 0.000 1.336 161 C CA 0.653 59.618 59.018 -0.089 0.000 1.770 161 C CB -0.634 27.052 27.740 -0.089 0.000 1.929 161 C HN 0.558 nan 8.230 nan 0.000 0.509 162 E N -0.151 119.948 120.200 -0.168 0.000 2.481 162 E HA 0.036 4.386 4.350 -0.001 0.000 0.198 162 E C 0.728 177.377 176.600 0.083 0.000 1.027 162 E CA 0.100 56.335 56.400 -0.275 0.000 0.900 162 E CB 0.262 29.505 29.700 -0.762 0.000 0.993 162 E HN 0.483 nan 8.360 nan 0.000 0.482 163 S N 1.079 116.804 115.700 0.041 0.000 2.558 163 S HA 0.219 4.688 4.470 -0.001 0.000 0.238 163 S C -0.050 174.531 174.600 -0.032 0.000 1.183 163 S CA -0.436 57.782 58.200 0.030 0.000 1.185 163 S CB 0.113 63.290 63.200 -0.040 0.000 1.003 163 S HN 0.227 nan 8.310 nan 0.000 0.478 164 M N 2.034 121.650 119.600 0.027 0.000 2.238 164 M HA 0.412 4.891 4.480 -0.001 0.000 0.350 164 M C 1.149 177.402 176.300 -0.078 0.000 1.321 164 M CA 1.773 57.124 55.300 0.085 0.000 1.097 164 M CB 0.024 32.788 32.600 0.273 0.000 1.713 164 M HN 0.596 nan 8.290 nan 0.000 0.455 165 G N 3.000 111.878 108.800 0.131 0.000 2.475 165 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.209 165 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.209 165 G C 0.262 175.243 174.900 0.135 0.000 1.127 165 G CA 0.064 45.254 45.100 0.151 0.000 0.681 165 G HN 1.286 nan 8.290 nan 0.000 0.517 166 A N 0.389 123.253 122.820 0.074 0.000 2.577 166 A HA 0.534 4.853 4.320 -0.001 0.000 0.233 166 A C 0.695 178.385 177.584 0.177 0.000 1.076 166 A CA 2.068 54.171 52.037 0.111 0.000 0.767 166 A CB 0.019 19.055 19.000 0.060 0.000 1.017 166 A HN 1.369 nan 8.150 nan 0.000 0.511 167 T N -0.194 114.485 114.554 0.208 0.000 2.841 167 T HA 0.623 4.972 4.350 -0.001 0.000 0.296 167 T C -1.327 173.591 174.700 0.364 0.000 1.166 167 T CA -0.109 62.155 62.100 0.275 0.000 1.007 167 T CB 1.338 70.323 68.868 0.195 0.000 1.253 167 T HN 1.024 nan 8.240 nan 0.000 0.511 168 F N 2.055 122.157 119.950 0.253 0.000 2.839 168 F HA 0.485 5.012 4.527 -0.001 0.000 0.344 168 F C -0.489 175.474 175.800 0.270 0.000 1.242 168 F CA -0.518 57.611 58.000 0.215 0.000 1.091 168 F CB 0.676 39.749 39.000 0.120 0.000 1.374 168 F HN 0.607 nan 8.300 nan 0.000 0.553 169 N N 4.693 123.179 118.700 -0.357 0.000 2.756 169 N HA -0.293 4.446 4.740 -0.001 0.000 0.248 169 N C -0.166 175.302 175.510 -0.070 0.000 1.062 169 N CA 1.374 54.240 53.050 -0.305 0.000 0.696 169 N CB -1.379 36.819 38.487 -0.481 0.000 0.946 169 N HN 0.911 nan 8.380 nan 0.000 0.548 170 N N -2.346 116.350 118.700 -0.008 0.000 2.741 170 N HA -0.252 4.487 4.740 -0.001 0.000 0.251 170 N C -0.910 174.607 175.510 0.013 0.000 1.112 170 N CA 0.910 53.964 53.050 0.008 0.000 0.750 170 N CB -0.234 38.240 38.487 -0.021 0.000 1.119 170 N HN 0.391 nan 8.380 nan 0.000 0.561 171 K N 0.744 121.190 120.400 0.077 0.000 2.378 171 K HA 0.373 4.692 4.320 -0.001 0.000 0.252 171 K C -0.409 176.247 176.600 0.094 0.000 0.931 171 K CA -0.525 55.742 56.287 -0.033 0.000 0.794 171 K CB 1.942 34.256 32.500 -0.310 0.000 1.181 171 K HN 0.061 nan 8.250 nan 0.000 0.425 172 C N 2.420 121.735 119.300 0.025 0.000 2.642 172 C HA 0.199 4.658 4.460 -0.001 0.000 0.420 172 C C 1.104 176.231 174.990 0.228 0.000 1.349 172 C CA -0.566 58.556 59.018 0.173 0.000 1.821 172 C CB -0.482 27.422 27.740 0.273 0.000 2.637 172 C HN 0.768 nan 8.230 nan 0.000 0.605 173 A N 2.946 125.927 122.820 0.268 0.000 2.483 173 A HA 0.480 4.800 4.320 -0.001 0.000 0.238 173 A C 1.396 179.000 177.584 0.033 0.000 1.070 173 A CA 0.652 52.813 52.037 0.206 0.000 0.770 173 A CB -0.392 18.662 19.000 0.089 0.000 1.008 173 A HN 2.256 nan 8.150 nan 0.000 0.497 174 G N 0.479 109.252 108.800 -0.045 0.000 2.217 174 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.246 174 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.246 174 G C 0.911 175.781 174.900 -0.050 0.000 0.990 174 G CA 1.350 46.331 45.100 -0.197 0.000 0.627 174 G HN 2.008 nan 8.290 nan 0.000 0.522 175 T N -2.345 112.184 114.554 -0.040 0.000 3.022 175 T HA 0.399 4.749 4.350 -0.001 0.000 0.250 175 T C 1.873 176.441 174.700 -0.221 0.000 1.060 175 T CA 0.933 62.969 62.100 -0.107 0.000 1.013 175 T CB -0.210 68.579 68.868 -0.133 0.000 0.982 175 T HN 0.166 nan 8.240 nan 0.000 0.508 176 F N 3.121 122.897 119.950 -0.290 0.000 2.134 176 F HA 0.232 4.759 4.527 -0.001 0.000 0.299 176 F C 2.118 177.811 175.800 -0.179 0.000 1.097 176 F CA 0.607 58.403 58.000 -0.339 0.000 1.264 176 F CB -1.047 37.431 39.000 -0.869 0.000 1.001 176 F HN 0.334 nan 8.300 nan 0.000 0.479 177 G N -0.239 108.578 108.800 0.028 0.000 2.651 177 G HA2 0.211 4.170 3.960 -0.001 0.000 0.260 177 G HA3 0.211 4.170 3.960 -0.001 0.000 0.260 177 G C 0.714 175.633 174.900 0.032 0.000 1.216 177 G CA -0.404 44.723 45.100 0.046 0.000 0.913 177 G HN 0.314 nan 8.290 nan 0.000 0.535 178 L N -0.954 120.289 121.223 0.034 0.000 2.275 178 L HA 0.373 4.712 4.340 -0.001 0.000 0.215 178 L C 0.997 177.894 176.870 0.046 0.000 1.119 178 L CA 1.152 56.012 54.840 0.034 0.000 0.790 178 L CB -0.131 41.942 42.059 0.024 0.000 0.919 178 L HN 0.466 nan 8.230 nan 0.000 0.443 179 M N -1.673 117.951 119.600 0.040 0.000 2.465 179 M HA 0.541 5.020 4.480 -0.001 0.000 0.284 179 M C -0.863 175.453 176.300 0.027 0.000 1.212 179 M CA -0.328 55.005 55.300 0.055 0.000 0.910 179 M CB 2.249 34.880 32.600 0.051 0.000 1.725 179 M HN -0.070 nan 8.290 nan 0.000 0.477 180 G N 0.891 109.717 108.800 0.043 0.000 2.617 180 G HA2 0.702 4.661 3.960 -0.001 0.000 0.306 180 G HA3 0.702 4.661 3.960 -0.001 0.000 0.306 180 G C -1.056 173.826 174.900 -0.030 0.000 1.360 180 G CA -0.529 44.537 45.100 -0.057 0.000 0.983 180 G HN 0.655 nan 8.290 nan 0.000 0.496 181 T N -0.998 113.456 114.554 -0.167 0.000 2.895 181 T HA 0.812 5.161 4.350 -0.001 0.000 0.283 181 T C -0.802 173.757 174.700 -0.234 0.000 1.014 181 T CA -0.657 61.410 62.100 -0.056 0.000 1.037 181 T CB 1.488 70.325 68.868 -0.053 0.000 1.006 181 T HN 0.232 nan 8.240 nan 0.000 0.468 182 F N 0.153 120.122 119.950 0.032 0.000 2.620 182 F HA 0.756 5.282 4.527 -0.001 0.000 0.320 182 F C 0.409 176.258 175.800 0.082 0.000 1.069 182 F CA -1.128 56.923 58.000 0.084 0.000 0.953 182 F CB 2.336 41.483 39.000 0.246 0.000 1.322 182 F HN 0.726 nan 8.300 nan 0.000 0.479 183 S N -0.223 115.668 115.700 0.318 0.000 2.536 183 S HA 0.634 5.104 4.470 -0.001 0.000 0.298 183 S C -0.378 174.405 174.600 0.305 0.000 1.083 183 S CA -0.238 58.103 58.200 0.235 0.000 0.995 183 S CB 1.236 64.525 63.200 0.149 0.000 1.058 183 S HN 0.764 nan 8.310 nan 0.000 0.488 184 S N 3.536 119.403 115.700 0.277 0.000 2.835 184 S HA 0.342 4.812 4.470 -0.001 0.000 0.248 184 S C -0.341 174.409 174.600 0.251 0.000 1.070 184 S CA -0.560 57.808 58.200 0.280 0.000 1.090 184 S CB -0.435 62.934 63.200 0.281 0.000 0.978 184 S HN 0.576 nan 8.310 nan 0.000 0.510 185 F N 2.278 122.284 119.950 0.094 0.000 2.490 185 F HA 0.358 4.885 4.527 -0.001 0.000 0.336 185 F C 1.601 177.435 175.800 0.056 0.000 1.178 185 F CA -0.997 57.042 58.000 0.064 0.000 1.301 185 F CB 0.241 39.248 39.000 0.012 0.000 1.175 185 F HN 0.275 nan 8.300 nan 0.000 0.593 186 Y N 3.363 122.953 120.300 -1.183 0.000 1.967 186 Y HA -0.392 4.158 4.550 -0.001 0.000 0.255 186 Y C 1.319 176.897 175.900 -0.536 0.000 1.197 186 Y CA 2.428 59.990 58.100 -0.898 0.000 1.088 186 Y CB -0.664 37.184 38.460 -1.020 0.000 0.917 186 Y HN 0.743 nan 8.280 nan 0.000 0.497 190 I N -1.004 119.779 120.570 0.354 0.000 3.074 190 I HA 0.933 5.102 4.170 -0.001 0.000 0.310 190 I C -1.372 174.897 176.117 0.253 0.000 1.153 190 I CA -1.235 60.287 61.300 0.369 0.000 0.993 190 I CB 2.809 41.066 38.000 0.428 0.000 1.237 190 I HN 0.051 nan 8.210 nan 0.000 0.443 191 A N 1.683 124.674 122.820 0.286 0.000 2.455 191 A HA 0.741 5.060 4.320 -0.001 0.000 0.300 191 A C -0.184 177.648 177.584 0.414 0.000 1.040 191 A CA -0.024 52.151 52.037 0.230 0.000 0.697 191 A CB 1.540 20.517 19.000 -0.038 0.000 1.265 191 A HN 0.976 nan 8.150 nan 0.000 0.407 192 T N -0.874 113.853 114.554 0.289 0.000 3.393 192 T HA 0.479 4.829 4.350 -0.001 0.000 0.298 192 T C 0.805 175.659 174.700 0.257 0.000 1.004 192 T CA 0.733 62.980 62.100 0.245 0.000 0.956 192 T CB -0.739 68.157 68.868 0.046 0.000 1.182 192 T HN 1.004 nan 8.240 nan 0.000 0.497 193 M N -0.779 118.984 119.600 0.271 0.000 6.156 193 M HA -0.175 4.305 4.480 -0.001 0.000 0.161 193 M C -0.660 175.729 176.300 0.148 0.000 0.556 193 M CA 1.748 57.138 55.300 0.150 0.000 1.121 193 M CB -0.918 31.784 32.600 0.169 0.000 1.361 193 M HN 0.324 nan 8.290 nan 0.000 0.265 194 E N 0.357 120.666 120.200 0.181 0.000 2.312 194 E HA 0.740 5.090 4.350 -0.001 0.000 0.267 194 E C -0.471 176.230 176.600 0.168 0.000 0.894 194 E CA 0.351 56.898 56.400 0.245 0.000 0.773 194 E CB 2.349 32.153 29.700 0.173 0.000 1.241 194 E HN 0.588 nan 8.360 nan 0.000 0.432 195 G N -0.264 108.635 108.800 0.166 0.000 2.429 195 G HA2 0.505 4.465 3.960 -0.001 0.000 0.300 195 G HA3 0.505 4.465 3.960 -0.001 0.000 0.300 195 G C -0.983 173.988 174.900 0.119 0.000 1.598 195 G CA -0.094 45.072 45.100 0.110 0.000 0.863 195 G HN 0.622 nan 8.290 nan 0.000 0.614 196 G N -1.466 107.384 108.800 0.083 0.000 2.727 196 G HA2 0.779 4.739 3.960 -0.001 0.000 0.289 196 G HA3 0.779 4.739 3.960 -0.001 0.000 0.289 196 G C -1.203 173.720 174.900 0.039 0.000 1.418 196 G CA -0.098 45.054 45.100 0.087 0.000 0.818 196 G HN 1.433 nan 8.290 nan 0.000 0.486 197 C N -0.755 118.566 119.300 0.035 0.000 3.311 197 C HA 0.726 5.185 4.460 -0.001 0.000 0.325 197 C C -0.944 174.088 174.990 0.070 0.000 1.352 197 C CA -0.654 58.306 59.018 -0.097 0.000 1.308 197 C CB 1.281 28.637 27.740 -0.640 0.000 1.619 197 C HN 0.679 nan 8.230 nan 0.000 0.469 198 I N 2.241 122.842 120.570 0.052 0.000 2.534 198 I HA 0.609 4.778 4.170 -0.001 0.000 0.288 198 I C -0.553 175.679 176.117 0.191 0.000 1.077 198 I CA -0.509 60.883 61.300 0.153 0.000 1.051 198 I CB 1.637 39.706 38.000 0.115 0.000 1.234 198 I HN 0.557 nan 8.210 nan 0.000 0.425 199 V N 1.689 121.772 119.914 0.282 0.000 2.864 199 V HA 0.920 5.039 4.120 -0.001 0.000 0.314 199 V C -0.527 175.696 176.094 0.216 0.000 1.073 199 V CA -0.216 62.247 62.300 0.271 0.000 0.956 199 V CB 2.002 34.039 31.823 0.356 0.000 1.023 199 V HN 0.872 nan 8.190 nan 0.000 0.435 200 T N 0.197 114.874 114.554 0.205 0.000 2.718 200 T HA 0.434 4.783 4.350 -0.001 0.000 0.306 200 T C -0.842 173.989 174.700 0.219 0.000 1.485 200 T CA -0.053 62.154 62.100 0.179 0.000 0.997 200 T CB 2.217 71.190 68.868 0.175 0.000 1.504 200 T HN 0.865 nan 8.240 nan 0.000 0.497 201 D N 0.168 120.683 120.400 0.191 0.000 2.479 201 D HA 0.134 4.773 4.640 -0.001 0.000 0.216 201 D C -0.156 176.341 176.300 0.328 0.000 1.110 201 D CA -0.015 54.095 54.000 0.183 0.000 0.841 201 D CB 0.533 41.362 40.800 0.048 0.000 1.040 201 D HN 0.528 nan 8.370 nan 0.000 0.505 202 D N 2.183 122.708 120.400 0.208 0.000 2.402 202 D HA -0.037 4.602 4.640 -0.001 0.000 0.235 202 D C 1.126 177.407 176.300 -0.031 0.000 1.226 202 D CA 0.077 54.139 54.000 0.105 0.000 0.918 202 D CB 0.939 41.778 40.800 0.064 0.000 1.043 202 D HN 0.081 nan 8.370 nan 0.000 0.506 203 E N 2.805 122.927 120.200 -0.129 0.000 2.208 203 E HA -0.275 4.074 4.350 -0.001 0.000 0.202 203 E C 1.393 177.811 176.600 -0.303 0.000 1.014 203 E CA 1.280 57.424 56.400 -0.426 0.000 0.819 203 E CB 0.303 29.809 29.700 -0.324 0.000 0.735 203 E HN 0.675 nan 8.360 nan 0.000 0.469 204 E N -0.079 120.041 120.200 -0.134 0.000 2.016 204 E HA -0.181 4.169 4.350 -0.001 0.000 0.190 204 E C 2.110 178.725 176.600 0.026 0.000 0.985 204 E CA 0.941 57.310 56.400 -0.051 0.000 0.802 204 E CB -0.016 29.679 29.700 -0.009 0.000 0.762 204 E HN 0.163 nan 8.360 nan 0.000 0.448 205 I N 1.246 121.839 120.570 0.039 0.000 2.091 205 I HA -0.327 3.842 4.170 -0.001 0.000 0.240 205 I C 2.472 178.650 176.117 0.102 0.000 1.046 205 I CA 1.563 62.909 61.300 0.077 0.000 1.306 205 I CB -1.767 36.284 38.000 0.085 0.000 1.018 205 I HN 0.360 nan 8.210 nan 0.000 0.404 206 Y N 1.761 122.018 120.300 -0.072 0.000 2.062 206 Y HA -0.328 4.221 4.550 -0.001 0.000 0.276 206 Y C 2.904 178.840 175.900 0.060 0.000 1.189 206 Y CA 2.227 60.277 58.100 -0.082 0.000 1.130 206 Y CB -1.059 37.138 38.460 -0.437 0.000 0.959 206 Y HN 0.353 nan 8.280 nan 0.000 0.499 207 H N -0.869 118.040 119.070 -0.268 0.000 2.423 207 H HA -0.112 4.443 4.556 -0.001 0.000 0.297 207 H C 2.332 177.563 175.328 -0.163 0.000 1.075 207 H CA 1.203 57.078 56.048 -0.289 0.000 1.342 207 H CB -0.014 29.667 29.762 -0.134 0.000 1.395 207 H HN 0.370 nan 8.280 nan 0.000 0.530 208 I N 0.732 121.332 120.570 0.050 0.000 2.252 208 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 208 I C 2.259 178.388 176.117 0.020 0.000 1.102 208 I CA 0.917 62.251 61.300 0.056 0.000 1.385 208 I CB -0.233 37.838 38.000 0.117 0.000 1.064 208 I HN 0.209 nan 8.210 nan 0.000 0.414 209 L N -0.074 121.153 121.223 0.007 0.000 2.042 209 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 209 L C 2.529 179.371 176.870 -0.048 0.000 1.076 209 L CA 0.989 55.833 54.840 0.006 0.000 0.749 209 L CB -0.462 41.621 42.059 0.040 0.000 0.893 209 L HN 0.266 nan 8.230 nan 0.000 0.432 210 L N -0.898 120.235 121.223 -0.150 0.000 2.093 210 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 210 L C 2.632 179.472 176.870 -0.050 0.000 1.085 210 L CA 1.375 56.129 54.840 -0.143 0.000 0.755 210 L CB -1.095 40.789 42.059 -0.290 0.000 0.904 210 L HN 0.385 nan 8.230 nan 0.000 0.435 211 C N 0.357 119.631 119.300 -0.044 0.000 2.442 211 C HA -0.163 4.297 4.460 -0.001 0.000 0.279 211 C C 2.806 177.771 174.990 -0.042 0.000 1.237 211 C CA 0.981 59.999 59.018 0.000 0.000 1.722 211 C CB -0.822 26.913 27.740 -0.007 0.000 2.056 211 C HN 0.589 nan 8.230 nan 0.000 0.469 212 I N 0.121 120.667 120.570 -0.040 0.000 3.001 212 I HA -0.032 4.137 4.170 -0.001 0.000 0.268 212 I C 2.459 178.576 176.117 0.000 0.000 1.267 212 I CA 1.557 62.839 61.300 -0.031 0.000 1.472 212 I CB -0.759 37.264 38.000 0.038 0.000 1.089 212 I HN 0.361 nan 8.210 nan 0.000 0.468 213 R N 2.624 123.102 120.500 -0.036 0.000 2.073 213 R HA 0.100 4.440 4.340 -0.001 0.000 0.229 213 R C 0.892 177.073 176.300 -0.198 0.000 1.120 213 R CA 1.250 57.314 56.100 -0.060 0.000 0.967 213 R CB -0.014 30.261 30.300 -0.042 0.000 0.862 213 R HN 0.450 nan 8.270 nan 0.000 0.436 214 A N 0.902 123.552 122.820 -0.285 0.000 2.399 214 A HA 0.334 4.653 4.320 -0.001 0.000 0.327 214 A C -0.804 176.252 177.584 -0.879 0.000 1.367 214 A CA -0.628 51.035 52.037 -0.624 0.000 0.842 214 A CB 0.051 18.809 19.000 -0.403 0.000 1.142 214 A HN 0.648 nan 8.150 nan 0.000 0.495 215 H N 1.310 120.017 119.070 -0.606 0.000 3.056 215 H HA -0.297 4.258 4.556 -0.001 0.000 0.281 215 H C 1.452 176.666 175.328 -0.190 0.000 1.097 215 H CA 1.626 57.385 56.048 -0.482 0.000 1.182 215 H CB -1.501 27.881 29.762 -0.633 0.000 1.312 215 H HN 1.983 nan 8.280 nan 0.000 0.338 216 G N -0.415 108.329 108.800 -0.094 0.000 2.168 216 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.257 216 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.257 216 G C 0.196 175.252 174.900 0.260 0.000 0.997 216 G CA 0.943 46.063 45.100 0.034 0.000 0.708 216 G HN 0.706 nan 8.290 nan 0.000 0.520 217 W N -0.140 121.257 121.300 0.162 0.000 2.390 217 W HA 0.730 5.390 4.660 -0.001 0.000 0.362 217 W C 0.974 177.443 176.519 -0.083 0.000 1.206 217 W CA -0.524 56.824 57.345 0.005 0.000 1.355 217 W CB 0.196 29.646 29.460 -0.017 0.000 1.278 217 W HN 0.497 nan 8.180 nan 0.000 0.653 218 T N -1.537 113.053 114.554 0.061 0.000 3.069 218 T HA 0.160 4.510 4.350 -0.001 0.000 0.252 218 T C 1.333 175.898 174.700 -0.225 0.000 1.053 218 T CA -0.069 61.992 62.100 -0.064 0.000 0.964 218 T CB -0.175 68.615 68.868 -0.131 0.000 1.005 218 T HN 0.530 nan 8.240 nan 0.000 0.532 219 R N 1.837 121.997 120.500 -0.567 0.000 2.103 219 R HA -0.101 4.239 4.340 -0.001 0.000 0.242 219 R C 1.629 177.760 176.300 -0.282 0.000 1.142 219 R CA 2.043 57.770 56.100 -0.622 0.000 0.960 219 R CB -0.636 28.961 30.300 -1.171 0.000 0.858 219 R HN 0.549 nan 8.270 nan 0.000 0.439 220 N N 0.131 118.783 118.700 -0.080 0.000 2.467 220 N HA 0.064 4.803 4.740 -0.001 0.000 0.184 220 N C 0.182 175.624 175.510 -0.112 0.000 1.106 220 N CA -0.064 52.974 53.050 -0.020 0.000 0.892 220 N CB 0.182 38.729 38.487 0.101 0.000 0.969 220 N HN 0.063 nan 8.380 nan 0.000 0.454 221 L N 1.326 122.461 121.223 -0.147 0.000 2.475 221 L HA 0.303 4.642 4.340 -0.001 0.000 0.253 221 L C -1.857 174.899 176.870 -0.190 0.000 1.198 221 L CA -1.639 53.063 54.840 -0.231 0.000 0.814 221 L CB 0.232 42.185 42.059 -0.177 0.000 1.134 221 L HN -0.040 nan 8.230 nan 0.000 0.478 222 P HA 0.203 nan 4.420 nan 0.000 0.283 222 P C -0.321 176.947 177.300 -0.054 0.000 1.271 222 P CA -0.751 62.297 63.100 -0.087 0.000 0.841 222 P CB 1.547 33.234 31.700 -0.022 0.000 1.122 223 K N 0.441 120.826 120.400 -0.025 0.000 2.001 223 K HA -0.160 4.160 4.320 -0.001 0.000 0.214 223 K C 0.953 177.555 176.600 0.004 0.000 1.050 223 K CA 1.717 57.993 56.287 -0.018 0.000 0.934 223 K CB -0.154 32.340 32.500 -0.010 0.000 0.718 223 K HN 0.338 nan 8.250 nan 0.000 0.443 224 K N 0.607 121.026 120.400 0.032 0.000 2.138 224 K HA 0.140 4.459 4.320 -0.001 0.000 0.263 224 K C -1.161 175.500 176.600 0.102 0.000 0.965 224 K CA -0.551 55.767 56.287 0.052 0.000 0.868 224 K CB 1.170 33.701 32.500 0.052 0.000 1.083 224 K HN 0.342 nan 8.250 nan 0.000 0.443 225 N N 0.952 119.727 118.700 0.126 0.000 3.355 225 N HA 0.206 4.945 4.740 -0.001 0.000 0.238 225 N C -0.798 174.837 175.510 0.208 0.000 1.466 225 N CA -0.884 52.329 53.050 0.272 0.000 0.882 225 N CB 0.618 39.197 38.487 0.152 0.000 1.406 225 N HN 0.258 nan 8.380 nan 0.000 0.500 226 K N -0.176 120.398 120.400 0.290 0.000 2.365 226 K HA 0.216 4.535 4.320 -0.001 0.000 0.197 226 K C 1.048 177.707 176.600 0.099 0.000 1.042 226 K CA 0.514 56.869 56.287 0.113 0.000 0.987 226 K CB -0.279 32.233 32.500 0.019 0.000 0.779 226 K HN 0.453 nan 8.250 nan 0.000 0.484 227 V N 0.958 120.937 119.914 0.108 0.000 2.492 227 V HA -0.111 4.008 4.120 -0.001 0.000 0.241 227 V C 2.158 178.280 176.094 0.047 0.000 1.041 227 V CA 2.096 64.437 62.300 0.069 0.000 1.057 227 V CB -0.273 31.582 31.823 0.053 0.000 0.711 227 V HN 0.385 nan 8.190 nan 0.000 0.468 228 T N -3.303 111.272 114.554 0.034 0.000 3.033 228 T HA 0.466 4.815 4.350 -0.001 0.000 0.248 228 T C 1.522 176.237 174.700 0.025 0.000 1.040 228 T CA 1.249 63.362 62.100 0.021 0.000 1.133 228 T CB 0.895 69.763 68.868 -0.000 0.000 0.895 228 T HN 0.821 nan 8.240 nan 0.000 0.465 229 G N 1.417 110.238 108.800 0.034 0.000 3.700 229 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.211 229 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.211 229 G C -0.174 174.742 174.900 0.027 0.000 1.777 229 G CA -0.148 44.973 45.100 0.036 0.000 1.460 229 G HN 1.346 nan 8.290 nan 0.000 0.615 230 V N -0.629 119.292 119.914 0.013 0.000 2.577 230 V HA 0.710 4.829 4.120 -0.001 0.000 0.303 230 V C -0.423 175.665 176.094 -0.010 0.000 1.042 230 V CA -1.255 61.048 62.300 0.004 0.000 0.872 230 V CB 1.555 33.382 31.823 0.006 0.000 0.998 230 V HN 0.551 nan 8.190 nan 0.000 0.423 231 K N 2.617 123.003 120.400 -0.023 0.000 2.285 231 K HA 0.450 4.770 4.320 -0.001 0.000 0.286 231 K C 0.633 177.210 176.600 -0.038 0.000 1.072 231 K CA 0.011 56.273 56.287 -0.041 0.000 0.913 231 K CB 1.363 33.824 32.500 -0.066 0.000 1.067 231 K HN 0.866 nan 8.250 nan 0.000 0.479 232 S N 2.256 117.935 115.700 -0.034 0.000 2.542 232 S HA -0.118 4.352 4.470 -0.001 0.000 0.287 232 S C 0.544 175.125 174.600 -0.031 0.000 1.315 232 S CA 0.023 58.208 58.200 -0.025 0.000 1.037 232 S CB 0.341 63.530 63.200 -0.019 0.000 0.822 232 S HN 0.590 nan 8.310 nan 0.000 0.513 233 D N 0.782 121.169 120.400 -0.021 0.000 2.347 233 D HA 0.003 4.642 4.640 -0.001 0.000 0.213 233 D C -0.173 176.118 176.300 -0.015 0.000 0.985 233 D CA 0.282 54.268 54.000 -0.023 0.000 0.879 233 D CB -0.103 40.686 40.800 -0.018 0.000 0.919 233 D HN 0.600 nan 8.370 nan 0.000 0.526 234 D N 1.633 122.031 120.400 -0.004 0.000 2.349 234 D HA -0.033 4.606 4.640 -0.001 0.000 0.266 234 D C 1.122 177.440 176.300 0.030 0.000 1.293 234 D CA 0.211 54.225 54.000 0.024 0.000 0.926 234 D CB 1.250 42.072 40.800 0.036 0.000 1.090 234 D HN 0.045 nan 8.370 nan 0.000 0.502 235 Q N 3.314 123.139 119.800 0.042 0.000 1.990 235 Q HA -0.172 4.167 4.340 -0.001 0.000 0.200 235 Q C 1.704 177.761 176.000 0.096 0.000 0.980 235 Q CA 1.091 56.902 55.803 0.014 0.000 0.832 235 Q CB -0.213 28.534 28.738 0.015 0.000 0.897 235 Q HN 0.609 nan 8.270 nan 0.000 0.427 236 F N 0.597 120.575 119.950 0.047 0.000 2.304 236 F HA -0.267 4.259 4.527 -0.001 0.000 0.301 236 F C 1.836 177.731 175.800 0.158 0.000 1.052 236 F CA 1.642 59.723 58.000 0.134 0.000 1.389 236 F CB 0.255 39.289 39.000 0.057 0.000 1.081 236 F HN 0.241 nan 8.300 nan 0.000 0.538 237 E N -0.498 119.844 120.200 0.235 0.000 2.228 237 E HA -0.030 4.319 4.350 -0.001 0.000 0.197 237 E C 1.890 178.502 176.600 0.021 0.000 0.909 237 E CA 0.745 57.229 56.400 0.140 0.000 0.911 237 E CB -0.133 29.630 29.700 0.105 0.000 0.887 237 E HN 0.285 nan 8.360 nan 0.000 0.481 238 E N -0.290 119.885 120.200 -0.041 0.000 2.158 238 E HA 0.048 4.398 4.350 -0.001 0.000 0.191 238 E C 1.555 177.981 176.600 -0.290 0.000 0.982 238 E CA 1.104 57.422 56.400 -0.136 0.000 0.823 238 E CB -0.267 29.363 29.700 -0.118 0.000 0.766 238 E HN 0.039 nan 8.360 nan 0.000 0.468 239 S N -0.929 114.542 115.700 -0.381 0.000 2.561 239 S HA 0.072 4.541 4.470 -0.001 0.000 0.225 239 S C -0.305 173.546 174.600 -1.248 0.000 0.977 239 S CA 0.216 57.939 58.200 -0.795 0.000 0.926 239 S CB -0.088 62.610 63.200 -0.837 0.000 0.769 239 S HN 0.260 nan 8.310 nan 0.000 0.533 240 F N 1.302 121.033 119.950 -0.365 0.000 2.679 240 F HA 0.487 5.014 4.527 -0.001 0.000 0.354 240 F C -0.104 175.363 175.800 -0.555 0.000 1.423 240 F CA -0.685 57.051 58.000 -0.441 0.000 1.141 240 F CB 0.497 39.333 39.000 -0.274 0.000 1.168 240 F HN -0.237 nan 8.300 nan 0.000 0.530 241 K N 0.708 120.755 120.400 -0.589 0.000 2.397 241 K HA 0.680 5.000 4.320 -0.001 0.000 0.253 241 K C -1.426 174.830 176.600 -0.574 0.000 0.932 241 K CA -0.350 55.683 56.287 -0.423 0.000 0.795 241 K CB 1.400 33.780 32.500 -0.201 0.000 1.159 241 K HN -0.035 nan 8.250 nan 0.000 0.424 242 F N 3.185 123.185 119.950 0.083 0.000 2.482 242 F HA 0.284 4.811 4.527 -0.001 0.000 0.331 242 F C 0.900 176.714 175.800 0.024 0.000 1.115 242 F CA -0.809 57.235 58.000 0.074 0.000 0.955 242 F CB 1.753 40.789 39.000 0.060 0.000 1.136 242 F HN 0.295 nan 8.300 nan 0.000 0.452 243 V N -0.377 119.627 119.914 0.150 0.000 3.426 243 V HA 0.489 4.608 4.120 -0.001 0.000 0.279 243 V C -0.421 175.662 176.094 -0.018 0.000 1.544 243 V CA -0.053 62.281 62.300 0.056 0.000 1.017 243 V CB 0.076 31.919 31.823 0.033 0.000 0.821 243 V HN 0.501 nan 8.190 nan 0.000 0.432 244 L N 1.707 122.888 121.223 -0.070 0.000 2.371 244 L HA 0.737 5.076 4.340 -0.001 0.000 0.262 244 L C -2.785 173.906 176.870 -0.298 0.000 1.006 244 L CA -1.444 53.231 54.840 -0.275 0.000 0.818 244 L CB 2.660 44.519 42.059 -0.332 0.000 1.354 244 L HN -0.072 nan 8.230 nan 0.000 0.415 245 P HA 0.294 nan 4.420 nan 0.000 0.251 245 P C -0.318 176.696 177.300 -0.477 0.000 1.718 245 P CA -0.121 62.759 63.100 -0.366 0.000 1.119 245 P CB 0.858 32.405 31.700 -0.256 0.000 1.762 246 G N 1.944 110.477 108.800 -0.444 0.000 2.890 246 G HA2 0.644 4.603 3.960 -0.001 0.000 0.189 246 G HA3 0.644 4.603 3.960 -0.001 0.000 0.189 246 G C -1.236 173.215 174.900 -0.748 0.000 1.342 246 G CA -0.409 44.433 45.100 -0.431 0.000 1.026 246 G HN 0.277 nan 8.290 nan 0.000 0.579 247 Y N -1.991 118.210 120.300 -0.165 0.000 3.071 247 Y HA 0.527 5.076 4.550 -0.001 0.000 0.301 247 Y C -0.366 175.318 175.900 -0.360 0.000 1.657 247 Y CA -1.107 56.876 58.100 -0.196 0.000 1.078 247 Y CB 1.330 39.715 38.460 -0.124 0.000 1.465 247 Y HN 0.419 nan 8.280 nan 0.000 0.496 248 N N 0.602 119.226 118.700 -0.127 0.000 2.682 248 N HA 0.333 5.072 4.740 -0.001 0.000 0.252 248 N C -1.085 174.337 175.510 -0.145 0.000 1.081 248 N CA -0.357 52.481 53.050 -0.353 0.000 0.844 248 N CB 1.020 39.247 38.487 -0.432 0.000 1.167 248 N HN 0.529 nan 8.380 nan 0.000 0.523 249 V N 0.568 120.411 119.914 -0.118 0.000 3.085 249 V HA 0.493 4.613 4.120 -0.001 0.000 0.345 249 V C 0.661 176.723 176.094 -0.053 0.000 1.397 249 V CA -0.663 61.592 62.300 -0.075 0.000 1.165 249 V CB -0.735 31.038 31.823 -0.084 0.000 1.153 249 V HN 0.302 nan 8.190 nan 0.000 0.495 250 R N 3.150 123.610 120.500 -0.066 0.000 2.538 250 R HA 0.253 4.593 4.340 -0.001 0.000 0.282 250 R C -2.154 174.151 176.300 0.008 0.000 1.009 250 R CA -0.718 55.370 56.100 -0.021 0.000 1.063 250 R CB 0.407 30.701 30.300 -0.011 0.000 0.945 250 R HN 0.403 nan 8.270 nan 0.000 0.414 251 P HA 0.183 nan 4.420 nan 0.000 0.278 251 P C -0.481 176.846 177.300 0.045 0.000 1.266 251 P CA -0.466 62.651 63.100 0.029 0.000 0.807 251 P CB 0.791 32.505 31.700 0.023 0.000 1.094 252 L N 0.238 121.488 121.223 0.046 0.000 2.469 252 L HA 0.256 4.595 4.340 -0.001 0.000 0.253 252 L C 2.142 179.054 176.870 0.069 0.000 1.143 252 L CA -0.236 54.647 54.840 0.071 0.000 0.804 252 L CB -0.139 41.963 42.059 0.071 0.000 1.214 252 L HN 0.338 nan 8.230 nan 0.000 0.476 253 E N 0.035 120.301 120.200 0.111 0.000 2.107 253 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 253 E C 1.997 178.632 176.600 0.058 0.000 0.982 253 E CA 1.389 57.866 56.400 0.128 0.000 0.809 253 E CB 0.008 29.821 29.700 0.189 0.000 0.756 253 E HN 0.497 nan 8.360 nan 0.000 0.459 254 M N -0.328 119.298 119.600 0.044 0.000 2.082 254 M HA -0.216 4.263 4.480 -0.001 0.000 0.258 254 M C 2.181 178.408 176.300 -0.121 0.000 1.069 254 M CA 1.682 56.956 55.300 -0.042 0.000 1.102 254 M CB -0.179 32.420 32.600 -0.003 0.000 1.336 254 M HN 0.052 nan 8.290 nan 0.000 0.404 255 S N -0.079 115.569 115.700 -0.086 0.000 2.423 255 S HA -0.061 4.408 4.470 -0.001 0.000 0.231 255 S C 1.776 176.202 174.600 -0.290 0.000 1.014 255 S CA 1.113 59.231 58.200 -0.137 0.000 0.965 255 S CB -0.527 62.627 63.200 -0.076 0.000 0.785 255 S HN 0.706 nan 8.310 nan 0.000 0.495 256 G N 1.579 110.241 108.800 -0.230 0.000 2.434 256 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.214 256 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.214 256 G C 1.617 176.382 174.900 -0.225 0.000 1.202 256 G CA 0.798 45.739 45.100 -0.266 0.000 0.788 256 G HN 0.544 nan 8.290 nan 0.000 0.539 257 A N 1.117 123.814 122.820 -0.205 0.000 1.869 257 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 257 A C 2.433 179.839 177.584 -0.297 0.000 1.203 257 A CA 1.828 53.645 52.037 -0.367 0.000 0.638 257 A CB -0.585 18.026 19.000 -0.647 0.000 0.831 257 A HN 0.406 nan 8.150 nan 0.000 0.450 258 I N -0.391 119.976 120.570 -0.339 0.000 2.208 258 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 258 I C 2.705 178.678 176.117 -0.239 0.000 1.097 258 I CA 1.220 62.293 61.300 -0.378 0.000 1.363 258 I CB -0.946 36.783 38.000 -0.452 0.000 1.051 258 I HN 0.420 nan 8.210 nan 0.000 0.413 259 G N 1.193 109.826 108.800 -0.280 0.000 2.450 259 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.220 259 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.220 259 G C 1.705 176.779 174.900 0.291 0.000 1.130 259 G CA 0.666 45.655 45.100 -0.185 0.000 0.760 259 G HN 0.318 nan 8.290 nan 0.000 0.557 260 I N 0.310 121.004 120.570 0.206 0.000 2.142 260 I HA -0.111 4.059 4.170 -0.001 0.000 0.240 260 I C 2.713 178.868 176.117 0.063 0.000 1.078 260 I CA 1.062 62.485 61.300 0.205 0.000 1.343 260 I CB -0.077 38.016 38.000 0.155 0.000 1.046 260 I HN 0.058 nan 8.210 nan 0.000 0.405 261 E N 0.468 120.649 120.200 -0.032 0.000 2.160 261 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 261 E C 2.155 178.725 176.600 -0.050 0.000 0.991 261 E CA 1.039 57.400 56.400 -0.066 0.000 0.810 261 E CB -0.264 29.351 29.700 -0.142 0.000 0.742 261 E HN 0.537 nan 8.360 nan 0.000 0.466 262 Q N 0.091 119.891 119.800 -0.000 0.000 2.123 262 Q HA 0.006 4.346 4.340 -0.001 0.000 0.199 262 Q C 2.520 178.525 176.000 0.007 0.000 0.966 262 Q CA 0.454 56.288 55.803 0.052 0.000 0.845 262 Q CB -0.200 28.654 28.738 0.194 0.000 0.907 262 Q HN 0.335 nan 8.270 nan 0.000 0.439 263 L N 0.682 121.946 121.223 0.069 0.000 2.191 263 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 263 L C 2.364 179.167 176.870 -0.112 0.000 1.103 263 L CA 1.083 55.923 54.840 -0.000 0.000 0.769 263 L CB -0.184 41.880 42.059 0.007 0.000 0.908 263 L HN 0.179 nan 8.230 nan 0.000 0.438 264 K N -0.116 120.219 120.400 -0.108 0.000 2.148 264 K HA -0.172 4.147 4.320 -0.001 0.000 0.204 264 K C 1.989 178.461 176.600 -0.215 0.000 1.050 264 K CA 1.110 57.314 56.287 -0.138 0.000 0.942 264 K CB 0.110 32.552 32.500 -0.098 0.000 0.724 264 K HN 0.119 nan 8.250 nan 0.000 0.446 265 K N 0.581 120.778 120.400 -0.338 0.000 2.305 265 K HA -0.021 4.298 4.320 -0.001 0.000 0.199 265 K C 1.645 177.792 176.600 -0.755 0.000 1.047 265 K CA 0.067 55.985 56.287 -0.615 0.000 0.976 265 K CB -0.001 31.912 32.500 -0.979 0.000 0.765 265 K HN -0.045 nan 8.250 nan 0.000 0.474 266 L N 1.821 122.752 121.223 -0.487 0.000 1.997 266 L HA -0.241 4.098 4.340 -0.001 0.000 0.227 266 L C -1.259 175.566 176.870 -0.075 0.000 1.087 266 L CA 2.275 56.992 54.840 -0.205 0.000 0.797 266 L CB -1.090 40.925 42.059 -0.073 0.000 0.902 266 L HN 0.110 nan 8.230 nan 0.000 0.441 267 P HA -0.232 nan 4.420 nan 0.000 0.216 267 P C 1.601 178.913 177.300 0.020 0.000 1.154 267 P CA 2.038 65.118 63.100 -0.033 0.000 0.865 267 P CB -0.201 31.460 31.700 -0.066 0.000 0.789 268 R N -1.266 119.221 120.500 -0.022 0.000 2.062 268 R HA -0.128 4.211 4.340 -0.001 0.000 0.231 268 R C 2.176 178.610 176.300 0.225 0.000 1.136 268 R CA 1.513 57.646 56.100 0.055 0.000 0.948 268 R CB -0.906 29.394 30.300 -0.001 0.000 0.845 268 R HN -0.035 nan 8.270 nan 0.000 0.430 269 F N 1.313 121.304 119.950 0.068 0.000 2.087 269 F HA -0.256 4.270 4.527 -0.001 0.000 0.299 269 F C 2.302 178.176 175.800 0.124 0.000 1.100 269 F CA 0.856 58.914 58.000 0.096 0.000 1.226 269 F CB -0.757 38.320 39.000 0.127 0.000 0.983 269 F HN 0.082 nan 8.300 nan 0.000 0.479 270 I N -1.022 119.746 120.570 0.330 0.000 2.202 270 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 270 I C 2.661 178.902 176.117 0.206 0.000 1.091 270 I CA 1.270 62.720 61.300 0.250 0.000 1.368 270 I CB -1.633 36.475 38.000 0.181 0.000 1.058 270 I HN 0.108 nan 8.210 nan 0.000 0.410 271 S N 0.804 116.602 115.700 0.164 0.000 2.369 271 S HA -0.166 4.303 4.470 -0.001 0.000 0.225 271 S C 2.207 176.888 174.600 0.134 0.000 1.043 271 S CA 1.959 60.240 58.200 0.134 0.000 1.074 271 S CB -0.309 62.953 63.200 0.103 0.000 0.962 271 S HN 0.233 nan 8.310 nan 0.000 0.433 272 V N 2.261 122.254 119.914 0.131 0.000 2.287 272 V HA -0.159 3.960 4.120 -0.001 0.000 0.248 272 V C 2.650 178.792 176.094 0.080 0.000 1.053 272 V CA 1.934 64.285 62.300 0.085 0.000 1.027 272 V CB -0.748 31.117 31.823 0.071 0.000 0.646 272 V HN 0.415 nan 8.190 nan 0.000 0.447 273 R N -0.337 120.238 120.500 0.124 0.000 2.105 273 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 273 R C 2.545 178.933 176.300 0.147 0.000 1.135 273 R CA 1.641 57.821 56.100 0.134 0.000 0.967 273 R CB -0.305 30.125 30.300 0.217 0.000 0.861 273 R HN 0.467 nan 8.270 nan 0.000 0.442 274 R N 0.173 120.770 120.500 0.161 0.000 2.119 274 R HA 0.001 4.340 4.340 -0.001 0.000 0.222 274 R C 2.249 178.580 176.300 0.052 0.000 1.088 274 R CA 0.770 56.932 56.100 0.103 0.000 0.984 274 R CB 0.066 30.483 30.300 0.195 0.000 0.884 274 R HN 0.064 nan 8.270 nan 0.000 0.447 275 K N 0.422 120.890 120.400 0.113 0.000 2.026 275 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 275 K C 1.659 178.402 176.600 0.239 0.000 1.048 275 K CA 1.234 57.626 56.287 0.175 0.000 0.929 275 K CB -0.118 32.496 32.500 0.190 0.000 0.713 275 K HN 0.111 nan 8.250 nan 0.000 0.439 276 N N 0.841 119.635 118.700 0.157 0.000 2.137 276 N HA -0.172 4.568 4.740 -0.001 0.000 0.190 276 N C 1.593 177.241 175.510 0.230 0.000 1.017 276 N CA 1.465 54.632 53.050 0.195 0.000 0.859 276 N CB -0.258 38.305 38.487 0.127 0.000 1.002 276 N HN 0.217 nan 8.380 nan 0.000 0.428 277 A N 0.755 123.606 122.820 0.052 0.000 1.929 277 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 277 A C 2.123 179.560 177.584 -0.245 0.000 1.176 277 A CA 1.204 53.069 52.037 -0.287 0.000 0.628 277 A CB -0.422 17.868 19.000 -1.182 0.000 0.816 277 A HN 0.375 nan 8.150 nan 0.000 0.444 278 E N -1.257 118.883 120.200 -0.099 0.000 2.077 278 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 278 E C 1.817 178.464 176.600 0.078 0.000 0.989 278 E CA 1.604 58.004 56.400 -0.000 0.000 0.800 278 E CB -0.329 29.409 29.700 0.062 0.000 0.746 278 E HN 0.689 nan 8.360 nan 0.000 0.452 279 Y N 0.265 120.592 120.300 0.045 0.000 2.200 279 Y HA -0.228 4.321 4.550 -0.001 0.000 0.290 279 Y C 2.032 177.957 175.900 0.041 0.000 1.137 279 Y CA 1.827 59.954 58.100 0.045 0.000 1.163 279 Y CB -0.575 37.994 38.460 0.181 0.000 0.988 279 Y HN 0.144 nan 8.280 nan 0.000 0.518 280 F N 0.417 120.354 119.950 -0.021 0.000 2.065 280 F HA -0.315 4.211 4.527 -0.001 0.000 0.298 280 F C 1.957 177.691 175.800 -0.109 0.000 1.112 280 F CA 2.050 59.930 58.000 -0.200 0.000 1.212 280 F CB -0.875 37.660 39.000 -0.774 0.000 0.975 280 F HN 0.059 nan 8.300 nan 0.000 0.476 281 L N -0.191 120.877 121.223 -0.258 0.000 2.046 281 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 281 L C 2.404 179.152 176.870 -0.204 0.000 1.077 281 L CA 1.657 56.352 54.840 -0.242 0.000 0.747 281 L CB -0.894 41.134 42.059 -0.052 0.000 0.896 281 L HN 0.204 nan 8.230 nan 0.000 0.432 282 D N 0.255 120.538 120.400 -0.194 0.000 2.104 282 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 282 D C 2.133 178.259 176.300 -0.289 0.000 0.994 282 D CA 1.233 55.107 54.000 -0.209 0.000 0.830 282 D CB 0.202 40.859 40.800 -0.238 0.000 0.959 282 D HN -0.052 nan 8.370 nan 0.000 0.452 283 K N -0.165 119.998 120.400 -0.394 0.000 2.032 283 K HA -0.089 4.231 4.320 -0.001 0.000 0.209 283 K C 1.501 177.796 176.600 -0.508 0.000 1.048 283 K CA 0.838 56.858 56.287 -0.445 0.000 0.927 283 K CB -0.760 31.515 32.500 -0.374 0.000 0.712 283 K HN 0.196 nan 8.250 nan 0.000 0.441 284 F N 0.835 120.487 119.950 -0.497 0.000 2.668 284 F HA 0.156 4.682 4.527 -0.001 0.000 0.297 284 F C 1.500 177.158 175.800 -0.236 0.000 1.124 284 F CA -0.341 57.419 58.000 -0.400 0.000 1.353 284 F CB 0.090 38.696 39.000 -0.656 0.000 0.992 284 F HN -0.014 nan 8.300 nan 0.000 0.524 285 K N 0.671 120.998 120.400 -0.121 0.000 2.000 285 K HA -0.206 4.113 4.320 -0.001 0.000 0.218 285 K C 0.601 177.189 176.600 -0.019 0.000 1.053 285 K CA 2.339 58.587 56.287 -0.065 0.000 0.946 285 K CB -0.175 32.272 32.500 -0.089 0.000 0.723 285 K HN 0.018 nan 8.250 nan 0.000 0.446 286 D N 0.180 120.554 120.400 -0.043 0.000 2.892 286 D HA 0.027 4.667 4.640 -0.001 0.000 0.291 286 D C -0.806 175.463 176.300 -0.051 0.000 1.341 286 D CA -0.205 53.778 54.000 -0.029 0.000 0.844 286 D CB -0.216 40.556 40.800 -0.048 0.000 1.093 286 D HN 0.371 nan 8.370 nan 0.000 0.480 287 H N 2.391 121.393 119.070 -0.114 0.000 3.167 287 H HA -0.047 4.509 4.556 -0.001 0.000 0.306 287 H C -1.122 174.104 175.328 -0.169 0.000 0.965 287 H CA -0.380 55.556 56.048 -0.187 0.000 1.408 287 H CB 1.396 31.055 29.762 -0.173 0.000 1.406 287 H HN 0.037 nan 8.280 nan 0.000 0.576 288 P HA -0.214 nan 4.420 nan 0.000 0.217 288 P C 0.170 177.399 177.300 -0.118 0.000 1.151 288 P CA 1.873 64.747 63.100 -0.377 0.000 0.849 288 P CB -0.125 31.378 31.700 -0.329 0.000 0.787 289 Y N -3.523 116.742 120.300 -0.059 0.000 2.809 289 Y HA 0.575 5.125 4.550 -0.001 0.000 0.251 289 Y C -0.245 175.832 175.900 0.295 0.000 1.136 289 Y CA -1.084 57.098 58.100 0.137 0.000 1.185 289 Y CB -0.399 38.117 38.460 0.093 0.000 1.260 289 Y HN -0.263 nan 8.280 nan 0.000 0.576 290 L N 1.694 123.085 121.223 0.280 0.000 2.408 290 L HA 0.536 4.876 4.340 -0.001 0.000 0.268 290 L C -1.179 175.861 176.870 0.283 0.000 0.986 290 L CA -0.892 54.120 54.840 0.286 0.000 0.820 290 L CB 2.284 44.406 42.059 0.106 0.000 1.303 290 L HN 0.018 nan 8.230 nan 0.000 0.411 291 D N 1.744 122.321 120.400 0.295 0.000 2.163 291 D HA 0.497 5.137 4.640 -0.001 0.000 0.248 291 D C -0.349 176.117 176.300 0.277 0.000 1.035 291 D CA -0.104 54.048 54.000 0.253 0.000 0.872 291 D CB 2.723 43.651 40.800 0.213 0.000 1.183 291 D HN 0.252 nan 8.370 nan 0.000 0.445 292 V N -0.338 119.712 119.914 0.228 0.000 2.850 292 V HA 0.469 4.589 4.120 -0.001 0.000 0.315 292 V C 0.105 176.328 176.094 0.214 0.000 1.064 292 V CA -1.032 61.403 62.300 0.225 0.000 0.979 292 V CB 1.606 33.576 31.823 0.245 0.000 1.039 292 V HN 0.475 nan 8.190 nan 0.000 0.452 293 Q N 1.747 121.686 119.800 0.231 0.000 2.392 293 Q HA 0.178 4.517 4.340 -0.001 0.000 0.262 293 Q C -0.155 175.954 176.000 0.180 0.000 1.003 293 Q CA -0.081 55.817 55.803 0.160 0.000 0.888 293 Q CB 0.685 29.474 28.738 0.084 0.000 1.260 293 Q HN 0.913 nan 8.270 nan 0.000 0.435 294 Q N 3.832 123.697 119.800 0.109 0.000 2.290 294 Q HA 0.148 4.487 4.340 -0.001 0.000 0.259 294 Q C -1.031 175.022 176.000 0.089 0.000 0.941 294 Q CA -0.313 55.565 55.803 0.125 0.000 0.912 294 Q CB 1.318 30.116 28.738 0.100 0.000 1.244 294 Q HN 0.759 nan 8.270 nan 0.000 0.441 295 E N 2.382 122.676 120.200 0.156 0.000 2.414 295 E HA 0.088 4.437 4.350 -0.001 0.000 0.263 295 E C -1.004 175.654 176.600 0.098 0.000 1.000 295 E CA 0.431 56.908 56.400 0.127 0.000 0.914 295 E CB 0.744 30.619 29.700 0.292 0.000 0.948 295 E HN 0.557 nan 8.360 nan 0.000 0.444 296 T N 3.249 117.840 114.554 0.061 0.000 2.841 296 T HA 0.496 4.846 4.350 -0.001 0.000 0.285 296 T C 0.279 175.079 174.700 0.167 0.000 0.991 296 T CA -0.143 62.014 62.100 0.094 0.000 0.966 296 T CB 1.477 70.353 68.868 0.013 0.000 0.962 296 T HN 0.857 nan 8.240 nan 0.000 0.438 297 G N 4.163 113.113 108.800 0.248 0.000 2.634 297 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.309 297 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.309 297 G C -0.810 174.212 174.900 0.204 0.000 1.265 297 G CA 0.204 45.462 45.100 0.265 0.000 0.998 297 G HN 0.696 nan 8.290 nan 0.000 0.551 298 E N 0.165 120.488 120.200 0.204 0.000 2.182 298 E HA 0.588 4.938 4.350 -0.001 0.000 0.258 298 E C 0.207 176.912 176.600 0.173 0.000 0.879 298 E CA 0.098 56.624 56.400 0.209 0.000 0.754 298 E CB 1.701 31.519 29.700 0.196 0.000 1.162 298 E HN 0.727 nan 8.360 nan 0.000 0.419 299 S N 1.603 117.381 115.700 0.129 0.000 2.617 299 S HA 0.229 4.698 4.470 -0.001 0.000 0.269 299 S C 0.700 175.340 174.600 0.067 0.000 1.292 299 S CA -0.257 57.901 58.200 -0.070 0.000 1.010 299 S CB 0.746 63.621 63.200 -0.543 0.000 0.944 299 S HN 0.418 nan 8.310 nan 0.000 0.536 300 S N 0.968 116.690 115.700 0.036 0.000 2.605 300 S HA 0.113 4.583 4.470 -0.001 0.000 0.217 300 S C -0.289 174.555 174.600 0.407 0.000 0.958 300 S CA -0.491 57.815 58.200 0.176 0.000 0.919 300 S CB -1.031 62.115 63.200 -0.089 0.000 0.780 300 S HN 0.864 nan 8.310 nan 0.000 0.507 301 W N 1.062 122.485 121.300 0.205 0.000 7.193 301 W HA -0.294 4.366 4.660 -0.001 0.000 0.423 301 W C 0.678 177.216 176.519 0.032 0.000 1.702 301 W CA -0.144 57.263 57.345 0.102 0.000 1.167 301 W CB -2.552 26.945 29.460 0.061 0.000 2.934 301 W HN 0.458 nan 8.180 nan 0.000 1.576 302 F N 0.898 120.886 119.950 0.062 0.000 2.065 302 F HA -0.010 4.516 4.527 -0.001 0.000 0.298 302 F C 1.785 177.443 175.800 -0.237 0.000 1.112 302 F CA 2.669 60.605 58.000 -0.106 0.000 1.212 302 F CB -0.037 38.964 39.000 0.001 0.000 0.975 302 F HN 0.046 nan 8.300 nan 0.000 0.476 303 G N -2.144 106.623 108.800 -0.056 0.000 2.706 303 G HA2 0.447 4.406 3.960 -0.001 0.000 0.307 303 G HA3 0.447 4.406 3.960 -0.001 0.000 0.307 303 G C -1.995 172.431 174.900 -0.790 0.000 1.307 303 G CA -0.775 43.936 45.100 -0.647 0.000 0.790 303 G HN -0.058 nan 8.290 nan 0.000 0.503 304 F N 1.680 121.221 119.950 -0.683 0.000 2.445 304 F HA 0.572 5.099 4.527 -0.001 0.000 0.348 304 F C 0.779 176.176 175.800 -0.672 0.000 1.125 304 F CA -1.221 56.356 58.000 -0.704 0.000 0.983 304 F CB 1.915 40.118 39.000 -1.328 0.000 1.198 304 F HN 0.440 nan 8.300 nan 0.000 0.436 305 S N 2.409 118.033 115.700 -0.126 0.000 2.586 305 S HA 0.792 5.261 4.470 -0.001 0.000 0.274 305 S C -1.056 173.427 174.600 -0.195 0.000 1.281 305 S CA -0.342 57.868 58.200 0.017 0.000 1.035 305 S CB 0.870 64.165 63.200 0.158 0.000 0.962 305 S HN 0.307 nan 8.310 nan 0.000 0.512 306 F N 1.433 121.491 119.950 0.179 0.000 2.562 306 F HA 0.518 5.044 4.527 -0.001 0.000 0.319 306 F C -0.250 175.643 175.800 0.154 0.000 1.154 306 F CA -1.119 56.967 58.000 0.143 0.000 0.931 306 F CB 1.718 40.770 39.000 0.086 0.000 1.198 306 F HN 0.494 nan 8.300 nan 0.000 0.444 307 I N 4.611 125.405 120.570 0.374 0.000 2.392 307 I HA 0.396 4.565 4.170 -0.001 0.000 0.295 307 I C -0.007 176.306 176.117 0.326 0.000 0.985 307 I CA -0.634 60.855 61.300 0.316 0.000 1.221 307 I CB 1.919 40.103 38.000 0.308 0.000 1.366 307 I HN 0.479 nan 8.210 nan 0.000 0.467 308 I N 5.535 126.275 120.570 0.283 0.000 2.371 308 I HA 0.116 4.286 4.170 -0.001 0.000 0.290 308 I C 0.637 176.964 176.117 0.350 0.000 1.028 308 I CA -0.581 60.891 61.300 0.287 0.000 1.345 308 I CB 0.627 38.725 38.000 0.163 0.000 1.407 308 I HN 0.434 nan 8.210 nan 0.000 0.501 309 K N 6.987 127.585 120.400 0.329 0.000 2.511 309 K HA 0.011 4.330 4.320 -0.001 0.000 0.280 309 K C -0.249 176.510 176.600 0.265 0.000 1.008 309 K CA 0.000 56.452 56.287 0.274 0.000 1.050 309 K CB 0.231 32.869 32.500 0.229 0.000 0.889 309 K HN 0.444 nan 8.250 nan 0.000 0.484 310 K N 3.168 123.700 120.400 0.220 0.000 2.436 310 K HA -0.050 4.269 4.320 -0.001 0.000 0.282 310 K C -0.581 176.095 176.600 0.127 0.000 1.044 310 K CA 0.079 56.480 56.287 0.191 0.000 1.028 310 K CB 0.150 32.664 32.500 0.024 0.000 0.919 310 K HN 0.561 nan 8.250 nan 0.000 0.474 311 D N 1.159 121.634 120.400 0.125 0.000 2.809 311 D HA -0.140 4.499 4.640 -0.001 0.000 0.234 311 D C 0.476 176.821 176.300 0.075 0.000 1.111 311 D CA 1.458 55.505 54.000 0.080 0.000 0.726 311 D CB -1.541 39.293 40.800 0.057 0.000 1.089 311 D HN 0.615 nan 8.370 nan 0.000 0.436 312 S N -1.284 114.469 115.700 0.088 0.000 2.505 312 S HA 0.397 4.867 4.470 -0.001 0.000 0.216 312 S C 1.899 176.508 174.600 0.015 0.000 1.018 312 S CA 1.441 59.688 58.200 0.078 0.000 0.911 312 S CB 0.785 64.071 63.200 0.145 0.000 0.818 312 S HN 1.149 nan 8.310 nan 0.000 0.497 313 G N 0.657 109.464 108.800 0.012 0.000 2.320 313 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.242 313 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.242 313 G C 0.194 175.064 174.900 -0.049 0.000 1.033 313 G CA 0.248 45.337 45.100 -0.018 0.000 0.620 313 G HN 0.786 nan 8.290 nan 0.000 0.517 314 V N 3.684 123.548 119.914 -0.084 0.000 2.775 314 V HA 0.520 4.640 4.120 -0.001 0.000 0.299 314 V C 0.903 176.958 176.094 -0.065 0.000 1.062 314 V CA 0.082 62.308 62.300 -0.122 0.000 1.063 314 V CB 1.493 33.153 31.823 -0.273 0.000 0.994 314 V HN 0.657 nan 8.190 nan 0.000 0.483 315 I N 2.203 122.735 120.570 -0.064 0.000 2.406 315 I HA 0.509 4.678 4.170 -0.001 0.000 0.290 315 I C 0.967 177.063 176.117 -0.035 0.000 0.999 315 I CA -0.766 60.508 61.300 -0.044 0.000 1.124 315 I CB 1.005 38.982 38.000 -0.039 0.000 1.289 315 I HN 0.602 nan 8.210 nan 0.000 0.441 316 R N 3.513 123.997 120.500 -0.028 0.000 2.159 316 R HA -0.206 4.133 4.340 -0.001 0.000 0.252 316 R C 1.814 178.110 176.300 -0.006 0.000 1.144 316 R CA 2.031 58.126 56.100 -0.009 0.000 0.961 316 R CB -0.010 30.286 30.300 -0.006 0.000 0.877 316 R HN 0.659 nan 8.270 nan 0.000 0.444 317 K N -0.101 120.292 120.400 -0.012 0.000 2.189 317 K HA -0.234 4.086 4.320 -0.001 0.000 0.207 317 K C 1.989 178.585 176.600 -0.007 0.000 1.046 317 K CA 1.581 57.863 56.287 -0.008 0.000 0.928 317 K CB 0.045 32.538 32.500 -0.012 0.000 0.720 317 K HN 0.255 nan 8.250 nan 0.000 0.458 318 Q N 0.316 120.106 119.800 -0.016 0.000 1.990 318 Q HA 0.032 4.371 4.340 -0.001 0.000 0.195 318 Q C 2.296 178.287 176.000 -0.014 0.000 0.977 318 Q CA 0.644 56.435 55.803 -0.019 0.000 0.828 318 Q CB -0.701 28.015 28.738 -0.037 0.000 0.896 318 Q HN 0.253 nan 8.270 nan 0.000 0.447 319 L N 0.489 121.701 121.223 -0.018 0.000 2.123 319 L HA -0.267 4.073 4.340 -0.001 0.000 0.217 319 L C 2.338 179.206 176.870 -0.003 0.000 1.081 319 L CA 1.276 56.111 54.840 -0.009 0.000 0.772 319 L CB -0.648 41.413 42.059 0.002 0.000 0.890 319 L HN 0.088 nan 8.230 nan 0.000 0.437 320 V N -0.458 119.459 119.914 0.006 0.000 2.244 320 V HA -0.297 3.822 4.120 -0.001 0.000 0.244 320 V C 2.352 178.454 176.094 0.013 0.000 1.042 320 V CA 1.972 64.282 62.300 0.016 0.000 1.006 320 V CB -0.411 31.426 31.823 0.023 0.000 0.641 320 V HN 0.408 nan 8.190 nan 0.000 0.446 321 E N 0.565 120.770 120.200 0.009 0.000 2.033 321 E HA -0.278 4.072 4.350 -0.001 0.000 0.199 321 E C 1.976 178.582 176.600 0.010 0.000 1.011 321 E CA 2.242 58.648 56.400 0.010 0.000 0.815 321 E CB -0.304 29.399 29.700 0.006 0.000 0.755 321 E HN 0.735 nan 8.360 nan 0.000 0.451 322 N N -0.065 118.636 118.700 0.003 0.000 2.205 322 N HA -0.175 4.564 4.740 -0.001 0.000 0.186 322 N C 1.804 177.312 175.510 -0.003 0.000 1.015 322 N CA 0.750 53.801 53.050 0.001 0.000 0.862 322 N CB -0.086 38.397 38.487 -0.006 0.000 0.986 322 N HN 0.107 nan 8.380 nan 0.000 0.429 323 L N 0.786 122.004 121.223 -0.008 0.000 2.093 323 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 323 L C 1.854 178.727 176.870 0.005 0.000 1.085 323 L CA 0.955 55.785 54.840 -0.018 0.000 0.755 323 L CB -0.243 41.803 42.059 -0.022 0.000 0.904 323 L HN 0.326 nan 8.230 nan 0.000 0.435 324 N N -0.814 117.898 118.700 0.020 0.000 2.207 324 N HA -0.139 4.600 4.740 -0.001 0.000 0.182 324 N C 1.994 177.531 175.510 0.045 0.000 1.020 324 N CA 1.525 54.597 53.050 0.036 0.000 0.858 324 N CB -0.107 38.401 38.487 0.034 0.000 0.991 324 N HN 0.253 nan 8.380 nan 0.000 0.427 325 S N 0.692 116.415 115.700 0.038 0.000 2.469 325 S HA 0.025 4.494 4.470 -0.001 0.000 0.238 325 S C 1.725 176.364 174.600 0.064 0.000 0.998 325 S CA 0.877 59.104 58.200 0.045 0.000 0.957 325 S CB -0.035 63.186 63.200 0.034 0.000 0.764 325 S HN 0.289 nan 8.310 nan 0.000 0.514 326 A N 0.165 123.022 122.820 0.061 0.000 2.275 326 A HA 0.585 4.904 4.320 -0.001 0.000 0.212 326 A C 1.539 179.232 177.584 0.182 0.000 1.201 326 A CA 0.417 52.512 52.037 0.097 0.000 0.843 326 A CB -0.935 18.059 19.000 -0.010 0.000 0.873 326 A HN 1.567 nan 8.150 nan 0.000 0.492 327 G N -0.531 108.352 108.800 0.139 0.000 2.204 327 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.244 327 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.244 327 G C -0.198 174.813 174.900 0.185 0.000 1.062 327 G CA 0.285 45.484 45.100 0.165 0.000 0.798 327 G HN 0.511 nan 8.290 nan 0.000 0.496 328 I N -0.126 120.509 120.570 0.108 0.000 2.499 328 I HA 0.366 4.536 4.170 -0.001 0.000 0.288 328 I C 0.198 176.313 176.117 -0.003 0.000 1.048 328 I CA -0.870 60.458 61.300 0.047 0.000 1.062 328 I CB 2.004 39.981 38.000 -0.038 0.000 1.238 328 I HN 0.131 nan 8.210 nan 0.000 0.426 329 E N 4.812 125.012 120.200 0.001 0.000 2.366 329 E HA 0.496 4.845 4.350 -0.001 0.000 0.266 329 E C -0.962 175.634 176.600 -0.005 0.000 1.051 329 E CA -0.196 56.220 56.400 0.026 0.000 0.884 329 E CB 1.124 30.867 29.700 0.072 0.000 1.006 329 E HN 0.729 nan 8.360 nan 0.000 0.417 330 C N 1.740 121.075 119.300 0.057 0.000 3.321 330 C HA 0.878 5.337 4.460 -0.001 0.000 0.329 330 C C -0.966 174.119 174.990 0.157 0.000 1.394 330 C CA -1.015 58.069 59.018 0.110 0.000 1.291 330 C CB 0.938 28.730 27.740 0.087 0.000 1.606 330 C HN 1.074 nan 8.230 nan 0.000 0.463 331 R N -0.770 119.867 120.500 0.229 0.000 2.829 331 R HA 0.824 5.164 4.340 -0.001 0.000 0.267 331 R C -3.406 172.991 176.300 0.163 0.000 1.051 331 R CA -1.198 55.005 56.100 0.171 0.000 0.927 331 R CB -0.046 30.349 30.300 0.159 0.000 1.292 331 R HN 0.423 nan 8.270 nan 0.000 0.445 332 P HA 0.208 nan 4.420 nan 0.000 0.274 332 P C -0.479 176.825 177.300 0.008 0.000 1.246 332 P CA -0.400 62.739 63.100 0.063 0.000 0.795 332 P CB 0.439 32.160 31.700 0.036 0.000 1.006 333 I N 2.000 122.586 120.570 0.025 0.000 2.329 333 I HA -0.008 4.162 4.170 -0.001 0.000 0.295 333 I C 0.689 176.754 176.117 -0.086 0.000 1.109 333 I CA 0.156 61.430 61.300 -0.043 0.000 1.297 333 I CB -0.722 37.319 38.000 0.070 0.000 1.433 333 I HN 0.264 nan 8.210 nan 0.000 0.509 334 V N 3.789 123.588 119.914 -0.192 0.000 0.690 334 V HA -0.412 3.707 4.120 -0.001 0.000 0.092 334 V C 1.282 177.400 176.094 0.040 0.000 0.786 334 V CA 1.934 64.206 62.300 -0.047 0.000 3.100 334 V CB -1.503 30.300 31.823 -0.033 0.000 0.193 334 V HN 0.913 nan 8.190 nan 0.000 0.095 335 T N -0.747 113.831 114.554 0.040 0.000 3.174 335 T HA 0.576 4.926 4.350 -0.001 0.000 0.269 335 T C 0.844 175.546 174.700 0.004 0.000 1.017 335 T CA 1.258 63.361 62.100 0.005 0.000 0.899 335 T CB 0.209 69.026 68.868 -0.084 0.000 1.077 335 T HN 2.784 nan 8.240 nan 0.000 0.552 336 G N 2.285 111.094 108.800 0.015 0.000 2.542 336 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.235 336 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.235 336 G C -0.497 174.413 174.900 0.017 0.000 1.286 336 G CA -0.394 44.711 45.100 0.008 0.000 0.904 336 G HN 0.706 nan 8.290 nan 0.000 0.577 337 N N 1.009 119.698 118.700 -0.019 0.000 2.405 337 N HA 0.319 5.058 4.740 -0.001 0.000 0.260 337 N C 1.119 176.568 175.510 -0.100 0.000 1.152 337 N CA -0.014 53.013 53.050 -0.038 0.000 0.948 337 N CB 0.151 38.594 38.487 -0.073 0.000 1.111 337 N HN 0.529 nan 8.380 nan 0.000 0.485 338 F N 4.106 123.950 119.950 -0.175 0.000 2.126 338 F HA -0.120 4.406 4.527 -0.001 0.000 0.299 338 F C 1.719 177.263 175.800 -0.426 0.000 1.096 338 F CA 1.257 59.070 58.000 -0.311 0.000 1.255 338 F CB -0.101 38.656 39.000 -0.405 0.000 0.997 338 F HN 0.592 nan 8.300 nan 0.000 0.479 339 L N 0.580 121.439 121.223 -0.606 0.000 2.349 339 L HA -0.251 4.089 4.340 -0.001 0.000 0.220 339 L C 2.380 178.927 176.870 -0.539 0.000 1.130 339 L CA 1.691 56.123 54.840 -0.680 0.000 0.791 339 L CB -0.711 41.049 42.059 -0.499 0.000 0.918 339 L HN 0.229 nan 8.230 nan 0.000 0.444 340 K N -0.969 119.166 120.400 -0.443 0.000 2.365 340 K HA -0.082 4.237 4.320 -0.001 0.000 0.199 340 K C 0.510 176.898 176.600 -0.355 0.000 1.045 340 K CA 0.778 56.872 56.287 -0.322 0.000 0.962 340 K CB -0.219 32.144 32.500 -0.228 0.000 0.759 340 K HN 0.246 nan 8.250 nan 0.000 0.469 341 N N 2.427 120.803 118.700 -0.541 0.000 3.178 341 N HA 0.007 4.747 4.740 -0.001 0.000 0.300 341 N C -0.118 175.150 175.510 -0.403 0.000 1.242 341 N CA 0.220 52.977 53.050 -0.489 0.000 1.192 341 N CB 0.875 38.924 38.487 -0.730 0.000 1.463 341 N HN 0.221 nan 8.380 nan 0.000 0.539 342 T N 0.407 114.798 114.554 -0.272 0.000 2.699 342 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 342 T C 1.128 175.762 174.700 -0.110 0.000 1.036 342 T CA 1.218 63.205 62.100 -0.188 0.000 1.147 342 T CB 0.062 68.854 68.868 -0.126 0.000 0.862 342 T HN 0.392 nan 8.240 nan 0.000 0.446 343 D N 0.313 120.671 120.400 -0.070 0.000 2.218 343 D HA -0.040 4.600 4.640 -0.001 0.000 0.204 343 D C 2.088 178.471 176.300 0.138 0.000 0.976 343 D CA 0.553 54.562 54.000 0.015 0.000 0.853 343 D CB -0.337 40.476 40.800 0.022 0.000 0.939 343 D HN 0.264 nan 8.370 nan 0.000 0.481 344 V N 0.282 120.279 119.914 0.138 0.000 2.992 344 V HA -0.017 4.103 4.120 -0.001 0.000 0.250 344 V C 2.176 178.550 176.094 0.467 0.000 1.090 344 V CA 0.462 62.989 62.300 0.379 0.000 1.101 344 V CB -0.035 31.982 31.823 0.325 0.000 0.743 344 V HN 0.049 nan 8.190 nan 0.000 0.468 345 L N 0.119 121.373 121.223 0.052 0.000 2.191 345 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 345 L C 2.524 179.487 176.870 0.154 0.000 1.103 345 L CA 1.364 56.140 54.840 -0.106 0.000 0.769 345 L CB -0.608 41.130 42.059 -0.536 0.000 0.908 345 L HN 0.239 nan 8.230 nan 0.000 0.438 346 K N -0.493 119.945 120.400 0.063 0.000 2.281 346 K HA -0.182 4.137 4.320 -0.001 0.000 0.203 346 K C 1.735 178.268 176.600 -0.110 0.000 1.046 346 K CA 1.458 57.707 56.287 -0.064 0.000 0.938 346 K CB -0.323 32.019 32.500 -0.263 0.000 0.737 346 K HN 0.391 nan 8.250 nan 0.000 0.458 347 Y N -0.524 119.921 120.300 0.241 0.000 2.517 347 Y HA 0.065 4.614 4.550 -0.001 0.000 0.281 347 Y C 0.922 176.906 175.900 0.141 0.000 1.125 347 Y CA -0.027 58.161 58.100 0.147 0.000 1.283 347 Y CB 0.014 38.490 38.460 0.026 0.000 1.042 347 Y HN -0.161 nan 8.280 nan 0.000 0.547 348 F N 0.102 120.189 119.950 0.227 0.000 2.380 348 F HA 0.307 4.833 4.527 -0.001 0.000 0.319 348 F C 0.107 176.095 175.800 0.314 0.000 1.113 348 F CA -1.659 56.492 58.000 0.252 0.000 1.056 348 F CB 0.490 39.620 39.000 0.216 0.000 1.289 348 F HN -0.263 nan 8.300 nan 0.000 0.515 349 D N 0.677 121.390 120.400 0.521 0.000 2.464 349 D HA 0.244 4.883 4.640 -0.001 0.000 0.243 349 D C -1.431 175.159 176.300 0.484 0.000 1.104 349 D CA -0.214 54.016 54.000 0.383 0.000 0.883 349 D CB -0.091 40.845 40.800 0.227 0.000 1.050 349 D HN 0.337 nan 8.370 nan 0.000 0.524 350 Y N 0.104 120.555 120.300 0.252 0.000 2.638 350 Y HA 0.823 5.372 4.550 -0.001 0.000 0.339 350 Y C -1.017 174.997 175.900 0.191 0.000 1.084 350 Y CA -1.294 56.972 58.100 0.277 0.000 1.068 350 Y CB 1.374 40.083 38.460 0.414 0.000 1.294 350 Y HN 0.072 nan 8.280 nan 0.000 0.480 351 T N 0.660 115.302 114.554 0.147 0.000 2.894 351 T HA 0.620 4.969 4.350 -0.001 0.000 0.309 351 T C -2.200 172.633 174.700 0.222 0.000 1.208 351 T CA -0.566 61.514 62.100 -0.033 0.000 1.016 351 T CB 1.419 70.302 68.868 0.025 0.000 1.192 351 T HN 0.718 nan 8.240 nan 0.000 0.491 352 V N 5.058 125.041 119.914 0.115 0.000 2.357 352 V HA 0.374 4.493 4.120 -0.001 0.000 0.284 352 V C 0.094 176.272 176.094 0.141 0.000 1.018 352 V CA -0.841 61.569 62.300 0.183 0.000 0.841 352 V CB 1.103 32.965 31.823 0.064 0.000 0.991 352 V HN 0.896 nan 8.190 nan 0.000 0.437 353 H N 7.274 126.410 119.070 0.110 0.000 2.848 353 H HA 0.117 4.672 4.556 -0.001 0.000 0.317 353 H C 1.067 176.421 175.328 0.043 0.000 1.046 353 H CA 1.505 57.592 56.048 0.064 0.000 1.470 353 H CB 0.448 30.248 29.762 0.063 0.000 1.483 353 H HN 0.998 nan 8.280 nan 0.000 0.548 354 N N 3.697 122.088 118.700 -0.514 0.000 2.057 354 N HA -0.419 4.321 4.740 -0.001 0.000 0.158 354 N C -0.553 174.892 175.510 -0.107 0.000 0.489 354 N CA 2.307 55.157 53.050 -0.334 0.000 1.377 354 N CB -1.036 37.260 38.487 -0.319 0.000 1.348 354 N HN 0.805 nan 8.380 nan 0.000 0.413 355 N N -0.841 117.843 118.700 -0.026 0.000 3.204 355 N HA 0.514 5.253 4.740 -0.001 0.000 0.285 355 N C -1.008 174.525 175.510 0.038 0.000 1.536 355 N CA 0.017 53.066 53.050 -0.002 0.000 0.832 355 N CB 1.753 40.232 38.487 -0.013 0.000 1.645 355 N HN 0.637 nan 8.380 nan 0.000 0.586 356 V N -2.985 116.944 119.914 0.026 0.000 2.666 356 V HA 0.489 4.609 4.120 -0.001 0.000 0.269 356 V C -0.806 175.309 176.094 0.035 0.000 0.926 356 V CA -0.623 61.702 62.300 0.041 0.000 1.035 356 V CB 0.503 32.353 31.823 0.044 0.000 1.099 356 V HN 0.634 nan 8.190 nan 0.000 0.519 357 D N 1.048 121.471 120.400 0.038 0.000 2.194 357 D HA -0.071 4.568 4.640 -0.001 0.000 0.204 357 D C 1.611 177.962 176.300 0.085 0.000 0.964 357 D CA 1.032 55.061 54.000 0.049 0.000 0.846 357 D CB 0.241 41.061 40.800 0.033 0.000 0.962 357 D HN 0.531 nan 8.370 nan 0.000 0.490 358 N N 1.593 120.334 118.700 0.069 0.000 2.013 358 N HA -0.146 4.593 4.740 -0.001 0.000 0.195 358 N C 1.894 177.482 175.510 0.131 0.000 1.051 358 N CA 1.651 54.754 53.050 0.089 0.000 0.851 358 N CB -0.577 37.945 38.487 0.059 0.000 1.044 358 N HN 0.096 nan 8.380 nan 0.000 0.422 359 A N 0.834 123.709 122.820 0.091 0.000 2.032 359 A HA -0.199 4.121 4.320 -0.001 0.000 0.221 359 A C 2.149 179.774 177.584 0.069 0.000 1.165 359 A CA 1.718 53.801 52.037 0.078 0.000 0.645 359 A CB -0.544 18.492 19.000 0.059 0.000 0.807 359 A HN 0.437 nan 8.150 nan 0.000 0.453 360 E N -2.023 118.221 120.200 0.074 0.000 2.046 360 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 360 E C 1.831 178.484 176.600 0.089 0.000 0.982 360 E CA 1.154 57.587 56.400 0.053 0.000 0.800 360 E CB -0.272 29.457 29.700 0.050 0.000 0.756 360 E HN 0.753 nan 8.360 nan 0.000 0.449 361 Y N 1.239 121.549 120.300 0.017 0.000 2.145 361 Y HA -0.232 4.318 4.550 -0.001 0.000 0.286 361 Y C 2.129 178.053 175.900 0.041 0.000 1.145 361 Y CA 1.551 59.669 58.100 0.029 0.000 1.148 361 Y CB -0.253 38.229 38.460 0.036 0.000 0.981 361 Y HN 0.050 nan 8.280 nan 0.000 0.507 362 L N 0.045 121.386 121.223 0.196 0.000 2.043 362 L HA -0.302 4.037 4.340 -0.001 0.000 0.212 362 L C 1.926 178.809 176.870 0.023 0.000 1.075 362 L CA 2.482 57.391 54.840 0.115 0.000 0.752 362 L CB -0.528 41.602 42.059 0.119 0.000 0.891 362 L HN 0.297 nan 8.230 nan 0.000 0.432 363 D N -1.107 119.298 120.400 0.008 0.000 2.310 363 D HA -0.155 4.484 4.640 -0.001 0.000 0.212 363 D C 1.650 177.920 176.300 -0.050 0.000 0.965 363 D CA 0.866 54.855 54.000 -0.019 0.000 0.879 363 D CB 0.295 41.080 40.800 -0.026 0.000 0.921 363 D HN 0.202 nan 8.370 nan 0.000 0.510 364 K N -0.614 119.725 120.400 -0.102 0.000 2.425 364 K HA 0.229 4.548 4.320 -0.001 0.000 0.201 364 K C 0.316 176.821 176.600 -0.158 0.000 1.128 364 K CA 0.150 56.367 56.287 -0.117 0.000 1.000 364 K CB 0.395 32.821 32.500 -0.122 0.000 0.961 364 K HN 0.154 nan 8.250 nan 0.000 0.555 365 N N 0.893 119.447 118.700 -0.243 0.000 2.291 365 N HA 0.117 4.857 4.740 -0.001 0.000 0.244 365 N C -0.075 175.404 175.510 -0.051 0.000 1.216 365 N CA 0.006 52.918 53.050 -0.229 0.000 0.879 365 N CB 1.878 40.027 38.487 -0.562 0.000 1.167 365 N HN -0.008 nan 8.380 nan 0.000 0.515 366 G N 1.409 110.218 108.800 0.014 0.000 2.470 366 G HA2 0.590 4.549 3.960 -0.001 0.000 0.320 366 G HA3 0.590 4.549 3.960 -0.001 0.000 0.320 366 G C -0.582 174.407 174.900 0.149 0.000 1.245 366 G CA -0.243 44.926 45.100 0.115 0.000 0.935 366 G HN 0.055 nan 8.290 nan 0.000 0.476 367 L N 0.051 121.417 121.223 0.238 0.000 2.341 367 L HA 0.948 5.287 4.340 -0.001 0.000 0.254 367 L C -1.155 175.956 176.870 0.402 0.000 1.040 367 L CA -2.735 52.270 54.840 0.275 0.000 0.837 367 L CB 1.061 43.250 42.059 0.217 0.000 1.425 367 L HN 0.514 nan 8.230 nan 0.000 0.414 368 F N 1.155 121.201 119.950 0.161 0.000 2.596 368 F HA 0.816 5.343 4.527 -0.001 0.000 0.311 368 F C -1.274 174.564 175.800 0.063 0.000 1.116 368 F CA -0.784 57.276 58.000 0.099 0.000 0.957 368 F CB 1.825 40.865 39.000 0.067 0.000 1.250 368 F HN 0.651 nan 8.300 nan 0.000 0.444 369 V N 2.203 121.753 119.914 -0.606 0.000 3.001 369 V HA 0.984 5.103 4.120 -0.001 0.000 0.314 369 V C 0.244 175.794 176.094 -0.906 0.000 1.099 369 V CA -0.533 61.447 62.300 -0.533 0.000 0.989 369 V CB 1.065 32.707 31.823 -0.302 0.000 1.040 369 V HN 1.181 nan 8.190 nan 0.000 0.434 370 G N 1.108 109.601 108.800 -0.511 0.000 2.569 370 G HA2 0.424 4.384 3.960 -0.001 0.000 0.249 370 G HA3 0.424 4.384 3.960 -0.001 0.000 0.249 370 G C -0.594 173.965 174.900 -0.569 0.000 1.216 370 G CA -0.216 44.553 45.100 -0.551 0.000 0.845 370 G HN 1.023 nan 8.290 nan 0.000 0.568 371 N N -0.811 117.371 118.700 -0.864 0.000 2.295 371 N HA 0.349 5.089 4.740 -0.001 0.000 0.293 371 N C -0.783 174.285 175.510 -0.737 0.000 1.040 371 N CA -0.651 51.956 53.050 -0.739 0.000 0.840 371 N CB 1.224 39.123 38.487 -0.979 0.000 1.468 371 N HN 0.560 nan 8.380 nan 0.000 0.478 372 H N 0.474 119.414 119.070 -0.216 0.000 2.864 372 H HA 0.239 4.794 4.556 -0.001 0.000 0.354 372 H C -0.135 175.068 175.328 -0.208 0.000 1.208 372 H CA -0.595 55.307 56.048 -0.243 0.000 1.191 372 H CB 1.542 31.172 29.762 -0.221 0.000 1.889 372 H HN 0.548 nan 8.280 nan 0.000 0.574 373 Q N 1.349 121.069 119.800 -0.133 0.000 2.253 373 Q HA 0.144 4.484 4.340 -0.001 0.000 0.210 373 Q C 0.186 176.146 176.000 -0.067 0.000 0.907 373 Q CA 0.149 55.869 55.803 -0.138 0.000 0.948 373 Q CB -1.076 27.386 28.738 -0.460 0.000 1.033 373 Q HN 0.565 nan 8.270 nan 0.000 0.471 374 I N -2.581 117.939 120.570 -0.082 0.000 2.730 374 I HA 0.502 4.672 4.170 -0.001 0.000 0.298 374 I C -0.547 175.469 176.117 -0.169 0.000 1.089 374 I CA -1.578 59.660 61.300 -0.103 0.000 1.041 374 I CB 1.930 39.853 38.000 -0.127 0.000 1.235 374 I HN -0.004 nan 8.210 nan 0.000 0.423 375 E N 5.061 125.111 120.200 -0.250 0.000 2.452 375 E HA 0.146 4.496 4.350 -0.001 0.000 0.261 375 E C -0.625 175.696 176.600 -0.465 0.000 0.987 375 E CA -0.251 55.859 56.400 -0.483 0.000 0.926 375 E CB 0.976 30.209 29.700 -0.780 0.000 0.934 375 E HN 0.719 nan 8.360 nan 0.000 0.452 376 L N 2.673 123.585 121.223 -0.518 0.000 3.066 376 L HA 0.170 4.510 4.340 -0.001 0.000 0.265 376 L C 0.490 177.267 176.870 -0.155 0.000 1.232 376 L CA -0.426 54.238 54.840 -0.293 0.000 1.031 376 L CB -0.056 41.906 42.059 -0.161 0.000 1.379 376 L HN 0.567 nan 8.230 nan 0.000 0.563 377 F N 0.797 120.630 119.950 -0.195 0.000 2.115 377 F HA -0.270 4.257 4.527 -0.001 0.000 0.300 377 F C 2.168 177.936 175.800 -0.054 0.000 1.092 377 F CA 1.211 58.991 58.000 -0.368 0.000 1.245 377 F CB -0.631 38.009 39.000 -0.600 0.000 0.995 377 F HN 0.265 nan 8.300 nan 0.000 0.481 378 D N -0.158 120.319 120.400 0.130 0.000 2.162 378 D HA -0.101 4.538 4.640 -0.001 0.000 0.203 378 D C 1.979 178.389 176.300 0.183 0.000 0.967 378 D CA 1.045 55.128 54.000 0.138 0.000 0.840 378 D CB -0.292 40.544 40.800 0.060 0.000 0.972 378 D HN 0.275 nan 8.370 nan 0.000 0.482 379 E N 0.892 121.150 120.200 0.097 0.000 2.077 379 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 379 E C 2.204 179.020 176.600 0.360 0.000 0.989 379 E CA 0.371 56.837 56.400 0.110 0.000 0.800 379 E CB -0.219 29.233 29.700 -0.414 0.000 0.746 379 E HN 0.290 nan 8.360 nan 0.000 0.452 380 I N 0.831 121.614 120.570 0.356 0.000 2.252 380 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 380 I C 1.677 178.092 176.117 0.498 0.000 1.102 380 I CA 1.109 62.727 61.300 0.529 0.000 1.385 380 I CB -0.104 38.258 38.000 0.604 0.000 1.064 380 I HN 0.022 nan 8.210 nan 0.000 0.414 381 D N -0.096 120.575 120.400 0.451 0.000 2.092 381 D HA -0.267 4.373 4.640 -0.001 0.000 0.193 381 D C 1.984 178.473 176.300 0.315 0.000 0.994 381 D CA 1.430 55.634 54.000 0.340 0.000 0.828 381 D CB -0.335 40.651 40.800 0.310 0.000 0.963 381 D HN 0.320 nan 8.370 nan 0.000 0.450 382 Y N 1.060 121.485 120.300 0.210 0.000 2.224 382 Y HA -0.141 4.408 4.550 -0.001 0.000 0.289 382 Y C 1.958 177.986 175.900 0.214 0.000 1.146 382 Y CA 0.831 59.040 58.100 0.183 0.000 1.182 382 Y CB -0.573 37.994 38.460 0.178 0.000 0.983 382 Y HN 0.008 nan 8.280 nan 0.000 0.524 383 L N 1.220 122.577 121.223 0.224 0.000 1.994 383 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 383 L C 2.437 179.394 176.870 0.144 0.000 1.071 383 L CA 2.448 57.380 54.840 0.152 0.000 0.745 383 L CB -1.236 41.077 42.059 0.423 0.000 0.892 383 L HN 0.230 nan 8.230 nan 0.000 0.431 384 R N -0.688 119.939 120.500 0.212 0.000 2.193 384 R HA -0.125 4.214 4.340 -0.001 0.000 0.229 384 R C 2.074 178.340 176.300 -0.055 0.000 1.110 384 R CA 1.084 57.161 56.100 -0.038 0.000 0.988 384 R CB -0.153 29.956 30.300 -0.318 0.000 0.871 384 R HN 0.490 nan 8.270 nan 0.000 0.458 385 E N -0.273 119.930 120.200 0.005 0.000 2.051 385 E HA -0.088 4.261 4.350 -0.001 0.000 0.189 385 E C 2.004 178.597 176.600 -0.011 0.000 0.979 385 E CA 1.311 57.721 56.400 0.015 0.000 0.803 385 E CB -0.206 29.545 29.700 0.084 0.000 0.761 385 E HN 0.183 nan 8.360 nan 0.000 0.451 386 V N 1.576 121.438 119.914 -0.087 0.000 2.282 386 V HA -0.230 3.889 4.120 -0.001 0.000 0.249 386 V C 1.885 177.976 176.094 -0.004 0.000 1.057 386 V CA 1.350 63.595 62.300 -0.091 0.000 1.032 386 V CB -0.511 31.194 31.823 -0.197 0.000 0.645 386 V HN 0.184 nan 8.190 nan 0.000 0.447 387 L N 1.575 122.808 121.223 0.017 0.000 2.583 387 L HA 0.155 4.495 4.340 -0.001 0.000 0.239 387 L C 0.813 177.817 176.870 0.223 0.000 1.347 387 L CA -0.165 54.739 54.840 0.107 0.000 1.246 387 L CB -0.551 41.503 42.059 -0.008 0.000 1.496 387 L HN 0.209 nan 8.230 nan 0.000 0.413 388 K N 0.000 120.507 120.400 0.179 0.000 2.780 388 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 388 K CA 0.000 56.381 56.287 0.157 0.000 0.838 388 K CB 0.000 32.555 32.500 0.091 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543