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 1uk0_1_B DATA FIRST_RESID 1 DATA SEQUENCE KSKLPKPVQD LIKMIFDVES MKKAMVEYEI DLQKMPLGKL SKRQIQAAYS DATA SEQUENCE ILSEVQQAVS QGSSDSQILD LSNRFYTLIP HDFGMKKPPL LNNADSVQAK DATA SEQUENCE VEMLDNLLDI EVAYSLLRGG SDDSSKDPID VNYEKLKTDI KVVDRDSEEA DATA SEQUENCE EIIRKYVKNT HATTHNAYDL EVIDIFKIER EGECQRYKPF KQLHNRRLLW DATA SEQUENCE HGSRTTNFAG ILSQGLRIAP PEAPVTGYMF GKGIYFADMV SKSANYCHTS DATA SEQUENCE QGDPIGLILL GEVALGNMYE LKHASHISKL PKGKHSVKGL GKTTPDPSAN DATA SEQUENCE ISLDGVDVPL GTGISSGVND TSLLYNEYIV YDIAQVNLKY LLKLKFNFKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.591 176.600 -0.015 0.000 0.988 1 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 1 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 2 S N -0.329 115.357 115.700 -0.023 0.000 2.513 2 S HA 0.442 4.914 4.470 0.004 0.000 0.299 2 S C -0.260 174.318 174.600 -0.037 0.000 1.087 2 S CA -0.416 57.765 58.200 -0.030 0.000 1.012 2 S CB 1.295 64.469 63.200 -0.043 0.000 1.044 2 S HN 0.543 nan 8.310 nan 0.000 0.485 3 K N 2.281 122.658 120.400 -0.039 0.000 2.360 3 K HA 0.083 4.405 4.320 0.004 0.000 0.201 3 K C 0.094 176.652 176.600 -0.070 0.000 1.046 3 K CA 0.631 56.892 56.287 -0.044 0.000 0.945 3 K CB -0.284 32.197 32.500 -0.031 0.000 0.750 3 K HN 0.324 nan 8.250 nan 0.000 0.464 4 L N 2.948 124.112 121.223 -0.099 0.000 2.278 4 L HA 0.183 4.525 4.340 0.004 0.000 0.287 4 L C -2.274 174.528 176.870 -0.114 0.000 1.072 4 L CA -2.740 52.012 54.840 -0.147 0.000 0.819 4 L CB 0.308 42.255 42.059 -0.186 0.000 1.176 4 L HN -0.041 nan 8.230 nan 0.000 0.435 5 P HA -0.140 nan 4.420 nan 0.000 0.263 5 P C 0.633 177.884 177.300 -0.080 0.000 1.162 5 P CA 0.218 63.266 63.100 -0.087 0.000 0.758 5 P CB 0.481 32.127 31.700 -0.091 0.000 0.773 6 K N 5.879 126.238 120.400 -0.068 0.000 2.066 6 K HA -0.219 4.103 4.320 0.004 0.000 0.221 6 K C -0.777 175.790 176.600 -0.056 0.000 1.056 6 K CA 2.642 58.895 56.287 -0.057 0.000 0.950 6 K CB -1.434 31.035 32.500 -0.052 0.000 0.726 6 K HN 0.420 nan 8.250 nan 0.000 0.456 7 P HA -0.165 nan 4.420 nan 0.000 0.215 7 P C 1.670 178.979 177.300 0.015 0.000 1.157 7 P CA 1.438 64.483 63.100 -0.093 0.000 0.874 7 P CB -0.124 31.426 31.700 -0.251 0.000 0.790 8 V N 0.957 120.875 119.914 0.007 0.000 2.332 8 V HA -0.250 3.872 4.120 0.004 0.000 0.248 8 V C 2.997 179.098 176.094 0.010 0.000 1.055 8 V CA 1.836 64.183 62.300 0.079 0.000 1.038 8 V CB -1.253 30.564 31.823 -0.010 0.000 0.651 8 V HN 0.117 nan 8.190 nan 0.000 0.450 9 Q N -0.182 119.594 119.800 -0.040 0.000 2.014 9 Q HA -0.247 4.095 4.340 0.004 0.000 0.207 9 Q C 1.896 177.889 176.000 -0.012 0.000 0.993 9 Q CA 2.044 57.821 55.803 -0.045 0.000 0.850 9 Q CB -0.804 27.907 28.738 -0.045 0.000 0.916 9 Q HN 0.625 nan 8.270 nan 0.000 0.417 10 D N 0.888 121.293 120.400 0.008 0.000 2.469 10 D HA -0.219 4.423 4.640 0.004 0.000 0.216 10 D C 2.062 178.398 176.300 0.061 0.000 1.104 10 D CA 1.352 55.374 54.000 0.036 0.000 0.950 10 D CB -0.853 39.973 40.800 0.044 0.000 1.283 10 D HN 0.181 nan 8.370 nan 0.000 0.502 11 L N 0.419 121.713 121.223 0.119 0.000 2.058 11 L HA -0.278 4.064 4.340 0.004 0.000 0.226 11 L C 2.323 179.237 176.870 0.073 0.000 1.089 11 L CA 1.743 56.645 54.840 0.103 0.000 0.799 11 L CB -0.397 41.752 42.059 0.150 0.000 0.900 11 L HN 0.145 nan 8.230 nan 0.000 0.442 12 I N -0.112 120.488 120.570 0.051 0.000 2.093 12 I HA -0.432 3.741 4.170 0.004 0.000 0.239 12 I C 2.626 178.692 176.117 -0.086 0.000 1.026 12 I CA 2.231 63.515 61.300 -0.026 0.000 1.295 12 I CB -1.297 36.654 38.000 -0.083 0.000 1.007 12 I HN 0.459 nan 8.210 nan 0.000 0.401 13 K N -0.281 120.081 120.400 -0.064 0.000 1.991 13 K HA -0.191 4.131 4.320 0.004 0.000 0.212 13 K C 2.160 178.808 176.600 0.080 0.000 1.049 13 K CA 1.320 57.589 56.287 -0.031 0.000 0.932 13 K CB -0.202 32.290 32.500 -0.013 0.000 0.717 13 K HN 0.231 nan 8.250 nan 0.000 0.441 14 M N 1.013 120.661 119.600 0.080 0.000 2.471 14 M HA -0.289 4.193 4.480 0.004 0.000 0.260 14 M C 2.413 178.810 176.300 0.162 0.000 1.065 14 M CA 2.096 57.460 55.300 0.107 0.000 1.075 14 M CB -0.945 31.706 32.600 0.085 0.000 1.258 14 M HN 0.258 nan 8.290 nan 0.000 0.457 15 I N -2.091 118.604 120.570 0.208 0.000 2.113 15 I HA -0.321 3.851 4.170 0.004 0.000 0.242 15 I C 1.606 177.913 176.117 0.317 0.000 1.064 15 I CA 1.905 63.368 61.300 0.271 0.000 1.320 15 I CB -1.208 36.984 38.000 0.321 0.000 1.028 15 I HN 0.150 nan 8.210 nan 0.000 0.406 16 F N 1.857 121.837 119.950 0.049 0.000 2.703 16 F HA 0.081 4.609 4.527 0.003 0.000 0.299 16 F C 0.561 176.370 175.800 0.015 0.000 1.229 16 F CA -0.556 57.458 58.000 0.023 0.000 1.430 16 F CB -0.752 38.251 39.000 0.005 0.000 1.053 16 F HN 0.124 nan 8.300 nan 0.000 0.513 17 D N 1.556 122.075 120.400 0.198 0.000 2.385 17 D HA -0.043 4.599 4.640 0.004 0.000 0.260 17 D C 1.401 177.754 176.300 0.088 0.000 1.326 17 D CA 0.087 54.159 54.000 0.121 0.000 1.023 17 D CB 0.799 41.656 40.800 0.096 0.000 1.083 17 D HN 0.183 nan 8.370 nan 0.000 0.517 18 V N 2.979 122.936 119.914 0.072 0.000 3.140 18 V HA -0.151 3.971 4.120 0.004 0.000 0.269 18 V C 1.654 177.788 176.094 0.066 0.000 1.149 18 V CA 1.514 63.849 62.300 0.058 0.000 1.162 18 V CB -0.132 31.704 31.823 0.021 0.000 0.756 18 V HN 0.481 nan 8.190 nan 0.000 0.523 19 E N 2.039 122.274 120.200 0.057 0.000 2.000 19 E HA -0.209 4.143 4.350 0.004 0.000 0.199 19 E C 2.322 178.951 176.600 0.048 0.000 1.011 19 E CA 2.400 58.829 56.400 0.049 0.000 0.836 19 E CB -0.499 29.226 29.700 0.041 0.000 0.778 19 E HN 0.856 nan 8.360 nan 0.000 0.462 20 S N 0.622 116.352 115.700 0.051 0.000 2.442 20 S HA -0.151 4.321 4.470 0.004 0.000 0.236 20 S C 2.106 176.733 174.600 0.045 0.000 1.007 20 S CA 0.913 59.138 58.200 0.043 0.000 0.965 20 S CB -0.364 62.867 63.200 0.052 0.000 0.773 20 S HN 0.214 nan 8.310 nan 0.000 0.504 21 M N 2.529 122.167 119.600 0.062 0.000 6.234 21 M HA -0.395 4.087 4.480 0.004 0.000 0.342 21 M C 2.384 178.715 176.300 0.052 0.000 0.936 21 M CA 2.643 57.987 55.300 0.073 0.000 1.030 21 M CB -0.606 32.055 32.600 0.100 0.000 1.151 21 M HN 0.385 nan 8.290 nan 0.000 0.931 22 K N -0.049 120.381 120.400 0.050 0.000 2.097 22 K HA -0.311 4.011 4.320 0.004 0.000 0.214 22 K C 1.834 178.429 176.600 -0.010 0.000 1.052 22 K CA 2.262 58.560 56.287 0.018 0.000 0.932 22 K CB -0.720 31.792 32.500 0.020 0.000 0.716 22 K HN 0.288 nan 8.250 nan 0.000 0.455 23 K N 1.415 121.812 120.400 -0.006 0.000 2.020 23 K HA -0.174 4.148 4.320 0.004 0.000 0.212 23 K C 2.246 178.802 176.600 -0.073 0.000 1.050 23 K CA 1.841 58.108 56.287 -0.032 0.000 0.929 23 K CB -0.665 31.826 32.500 -0.015 0.000 0.714 23 K HN 0.292 nan 8.250 nan 0.000 0.443 24 A N 0.714 123.499 122.820 -0.058 0.000 1.903 24 A HA -0.280 4.042 4.320 0.004 0.000 0.219 24 A C 2.236 179.681 177.584 -0.231 0.000 1.191 24 A CA 2.401 54.358 52.037 -0.133 0.000 0.638 24 A CB -0.696 18.297 19.000 -0.012 0.000 0.823 24 A HN 0.484 nan 8.150 nan 0.000 0.451 25 M N -0.657 118.913 119.600 -0.051 0.000 2.352 25 M HA -0.272 4.210 4.480 0.004 0.000 0.260 25 M C 2.115 178.359 176.300 -0.094 0.000 1.068 25 M CA 2.559 57.856 55.300 -0.004 0.000 1.082 25 M CB -1.009 31.588 32.600 -0.005 0.000 1.262 25 M HN 0.368 nan 8.290 nan 0.000 0.444 26 V N 0.648 120.498 119.914 -0.106 0.000 2.265 26 V HA -0.341 3.781 4.120 0.004 0.000 0.260 26 V C 1.913 177.909 176.094 -0.164 0.000 1.084 26 V CA 2.598 64.826 62.300 -0.121 0.000 1.086 26 V CB -1.862 29.905 31.823 -0.092 0.000 0.704 26 V HN 0.686 nan 8.190 nan 0.000 0.457 27 E N -1.021 119.032 120.200 -0.244 0.000 2.403 27 E HA -0.053 4.299 4.350 0.004 0.000 0.187 27 E C 1.594 177.986 176.600 -0.347 0.000 1.073 27 E CA 0.181 56.416 56.400 -0.274 0.000 0.888 27 E CB -0.248 29.273 29.700 -0.298 0.000 1.035 27 E HN 0.686 nan 8.360 nan 0.000 0.471 28 Y N 2.294 122.492 120.300 -0.170 0.000 2.130 28 Y HA -0.030 4.522 4.550 0.004 0.000 0.287 28 Y C 1.250 177.021 175.900 -0.215 0.000 1.124 28 Y CA 1.223 59.207 58.100 -0.193 0.000 1.118 28 Y CB 0.153 38.474 38.460 -0.233 0.000 0.994 28 Y HN 0.098 nan 8.280 nan 0.000 0.497 29 E N 0.234 120.203 120.200 -0.385 0.000 2.815 29 E HA 0.236 4.588 4.350 0.004 0.000 0.211 29 E C -0.565 175.746 176.600 -0.481 0.000 1.004 29 E CA -0.214 55.965 56.400 -0.367 0.000 1.173 29 E CB -0.167 29.373 29.700 -0.267 0.000 1.163 29 E HN 0.251 nan 8.360 nan 0.000 0.449 30 I N 1.793 122.002 120.570 -0.602 0.000 3.299 30 I HA -0.226 3.946 4.170 0.004 0.000 0.351 30 I C 0.679 176.596 176.117 -0.333 0.000 1.161 30 I CA 0.773 61.695 61.300 -0.629 0.000 1.513 30 I CB 0.234 38.013 38.000 -0.368 0.000 1.264 30 I HN 0.204 nan 8.210 nan 0.000 0.505 31 D N 7.277 127.521 120.400 -0.260 0.000 2.385 31 D HA 0.076 4.718 4.640 0.004 0.000 0.260 31 D C 1.024 177.264 176.300 -0.100 0.000 1.326 31 D CA 0.185 54.106 54.000 -0.131 0.000 1.023 31 D CB 0.540 41.302 40.800 -0.063 0.000 1.083 31 D HN 0.443 nan 8.370 nan 0.000 0.517 32 L N 2.218 123.384 121.223 -0.094 0.000 2.721 32 L HA -0.152 4.190 4.340 0.004 0.000 0.241 32 L C 1.889 178.731 176.870 -0.047 0.000 1.168 32 L CA 0.729 55.528 54.840 -0.067 0.000 0.866 32 L CB 0.038 42.061 42.059 -0.060 0.000 0.996 32 L HN 0.298 nan 8.230 nan 0.000 0.451 33 Q N -1.400 118.375 119.800 -0.042 0.000 2.316 33 Q HA 0.030 4.372 4.340 0.004 0.000 0.235 33 Q C 1.451 177.430 176.000 -0.034 0.000 0.863 33 Q CA 0.213 55.997 55.803 -0.032 0.000 0.939 33 Q CB 0.526 29.251 28.738 -0.021 0.000 1.108 33 Q HN 0.340 nan 8.270 nan 0.000 0.522 34 K N 0.233 120.608 120.400 -0.041 0.000 2.308 34 K HA 0.223 4.545 4.320 0.004 0.000 0.197 34 K C 0.976 177.541 176.600 -0.058 0.000 1.049 34 K CA 0.417 56.679 56.287 -0.041 0.000 0.991 34 K CB 0.821 33.302 32.500 -0.031 0.000 0.836 34 K HN -0.032 nan 8.250 nan 0.000 0.500 35 M N 2.782 122.335 119.600 -0.077 0.000 1.998 35 M HA 0.300 4.782 4.480 0.004 0.000 0.289 35 M C -2.858 173.375 176.300 -0.112 0.000 0.886 35 M CA -2.092 53.151 55.300 -0.094 0.000 0.853 35 M CB 1.017 33.559 32.600 -0.096 0.000 1.462 35 M HN -0.132 nan 8.290 nan 0.000 0.375 36 P HA 0.141 nan 4.420 nan 0.000 0.278 36 P C 1.035 178.227 177.300 -0.181 0.000 1.238 36 P CA -0.458 62.574 63.100 -0.114 0.000 0.794 36 P CB 1.484 33.128 31.700 -0.093 0.000 0.955 37 L N 2.185 123.307 121.223 -0.169 0.000 2.107 37 L HA -0.335 4.007 4.340 0.004 0.000 0.240 37 L C 2.608 179.028 176.870 -0.750 0.000 1.115 37 L CA 2.711 57.357 54.840 -0.322 0.000 0.840 37 L CB -1.591 40.438 42.059 -0.050 0.000 0.935 37 L HN 0.637 nan 8.230 nan 0.000 0.449 38 G N -1.064 107.408 108.800 -0.547 0.000 2.475 38 G HA2 -0.260 3.702 3.960 0.004 0.000 0.220 38 G HA3 -0.260 3.702 3.960 0.004 0.000 0.220 38 G C 1.616 176.287 174.900 -0.382 0.000 1.125 38 G CA 0.876 45.638 45.100 -0.564 0.000 0.755 38 G HN 0.402 nan 8.290 nan 0.000 0.565 39 K N -0.330 119.906 120.400 -0.273 0.000 2.167 39 K HA 0.163 4.486 4.320 0.004 0.000 0.203 39 K C 0.971 177.465 176.600 -0.178 0.000 1.052 39 K CA -0.268 55.910 56.287 -0.182 0.000 0.956 39 K CB -0.221 32.209 32.500 -0.116 0.000 0.735 39 K HN 0.226 nan 8.250 nan 0.000 0.451 40 L N 2.296 123.391 121.223 -0.214 0.000 3.155 40 L HA -0.214 4.128 4.340 0.004 0.000 0.368 40 L C 0.515 177.316 176.870 -0.115 0.000 1.206 40 L CA 0.588 55.326 54.840 -0.169 0.000 0.807 40 L CB -0.199 41.745 42.059 -0.192 0.000 1.097 40 L HN 0.218 nan 8.230 nan 0.000 0.623 41 S N 1.230 116.878 115.700 -0.087 0.000 2.595 41 S HA 0.431 4.903 4.470 0.004 0.000 0.281 41 S C 0.448 175.030 174.600 -0.029 0.000 1.117 41 S CA -0.704 57.465 58.200 -0.052 0.000 0.873 41 S CB 2.005 65.176 63.200 -0.048 0.000 1.108 41 S HN 0.581 nan 8.310 nan 0.000 0.477 42 K N 2.104 122.500 120.400 -0.007 0.000 2.032 42 K HA -0.053 4.270 4.320 0.004 0.000 0.209 42 K C 1.803 178.415 176.600 0.020 0.000 1.048 42 K CA 1.402 57.697 56.287 0.013 0.000 0.927 42 K CB -0.337 32.175 32.500 0.020 0.000 0.712 42 K HN 0.362 nan 8.250 nan 0.000 0.441 43 R N 1.465 121.971 120.500 0.011 0.000 2.075 43 R HA -0.110 4.232 4.340 0.004 0.000 0.232 43 R C 2.412 178.715 176.300 0.005 0.000 1.126 43 R CA 1.868 57.977 56.100 0.017 0.000 0.963 43 R CB -0.845 29.462 30.300 0.010 0.000 0.858 43 R HN 0.674 nan 8.270 nan 0.000 0.435 44 Q N 0.804 120.591 119.800 -0.022 0.000 2.364 44 Q HA -0.049 4.293 4.340 0.004 0.000 0.207 44 Q C 1.492 177.453 176.000 -0.065 0.000 0.970 44 Q CA 1.180 56.958 55.803 -0.042 0.000 0.888 44 Q CB -0.187 28.515 28.738 -0.061 0.000 0.951 44 Q HN 0.386 nan 8.270 nan 0.000 0.469 45 I N 0.410 120.939 120.570 -0.068 0.000 2.394 45 I HA -0.231 3.941 4.170 0.004 0.000 0.251 45 I C 2.195 178.314 176.117 0.003 0.000 1.136 45 I CA 1.153 62.386 61.300 -0.112 0.000 1.425 45 I CB -0.321 37.604 38.000 -0.124 0.000 1.079 45 I HN 0.344 nan 8.210 nan 0.000 0.425 46 Q N 0.886 120.750 119.800 0.107 0.000 2.137 46 Q HA -0.064 4.278 4.340 0.004 0.000 0.198 46 Q C 2.496 178.583 176.000 0.144 0.000 0.960 46 Q CA 1.344 57.261 55.803 0.190 0.000 0.847 46 Q CB -0.145 28.676 28.738 0.139 0.000 0.915 46 Q HN 0.540 nan 8.270 nan 0.000 0.448 47 A N 1.603 124.472 122.820 0.081 0.000 1.837 47 A HA -0.244 4.078 4.320 0.004 0.000 0.216 47 A C 2.309 179.945 177.584 0.088 0.000 1.210 47 A CA 2.002 54.078 52.037 0.065 0.000 0.632 47 A CB -1.315 17.702 19.000 0.029 0.000 0.843 47 A HN 0.422 nan 8.150 nan 0.000 0.448 48 A N -2.476 120.369 122.820 0.043 0.000 2.131 48 A HA -0.086 4.236 4.320 0.004 0.000 0.220 48 A C 1.967 179.639 177.584 0.146 0.000 1.158 48 A CA 1.748 53.843 52.037 0.096 0.000 0.665 48 A CB -0.757 18.235 19.000 -0.012 0.000 0.795 48 A HN 0.644 nan 8.150 nan 0.000 0.460 49 Y N 0.541 120.887 120.300 0.077 0.000 2.337 49 Y HA -0.112 4.440 4.550 0.003 0.000 0.293 49 Y C 2.978 178.886 175.900 0.013 0.000 1.123 49 Y CA 1.224 59.349 58.100 0.042 0.000 1.201 49 Y CB -0.187 38.298 38.460 0.043 0.000 1.011 49 Y HN 0.475 nan 8.280 nan 0.000 0.545 50 S N -0.992 114.822 115.700 0.189 0.000 2.486 50 S HA -0.024 4.448 4.470 0.004 0.000 0.220 50 S C 1.888 176.523 174.600 0.059 0.000 1.011 50 S CA 0.381 58.642 58.200 0.101 0.000 0.921 50 S CB -0.752 62.495 63.200 0.077 0.000 0.785 50 S HN 0.376 nan 8.310 nan 0.000 0.517 51 I N 2.153 122.767 120.570 0.073 0.000 2.127 51 I HA -0.209 3.963 4.170 0.004 0.000 0.241 51 I C 2.257 178.344 176.117 -0.051 0.000 1.075 51 I CA 1.418 62.742 61.300 0.040 0.000 1.334 51 I CB -0.674 37.389 38.000 0.104 0.000 1.040 51 I HN 0.251 nan 8.210 nan 0.000 0.405 52 L N -0.142 121.014 121.223 -0.111 0.000 2.263 52 L HA -0.251 4.091 4.340 0.004 0.000 0.216 52 L C 2.605 179.400 176.870 -0.126 0.000 1.111 52 L CA 0.980 55.686 54.840 -0.222 0.000 0.773 52 L CB -0.658 41.264 42.059 -0.229 0.000 0.906 52 L HN 0.229 nan 8.230 nan 0.000 0.439 53 S N -0.500 115.170 115.700 -0.051 0.000 2.348 53 S HA -0.138 4.334 4.470 0.004 0.000 0.219 53 S C 1.816 176.389 174.600 -0.044 0.000 1.033 53 S CA 0.942 59.117 58.200 -0.042 0.000 0.974 53 S CB 0.004 63.201 63.200 -0.004 0.000 0.868 53 S HN 0.430 nan 8.310 nan 0.000 0.459 54 E N 0.483 120.667 120.200 -0.027 0.000 2.068 54 E HA -0.203 4.149 4.350 0.004 0.000 0.207 54 E C 2.017 178.588 176.600 -0.049 0.000 1.032 54 E CA 1.808 58.190 56.400 -0.030 0.000 0.839 54 E CB -0.542 29.151 29.700 -0.011 0.000 0.758 54 E HN 0.297 nan 8.360 nan 0.000 0.457 55 V N 0.989 120.860 119.914 -0.072 0.000 2.257 55 V HA -0.384 3.738 4.120 0.004 0.000 0.257 55 V C 2.282 178.322 176.094 -0.090 0.000 1.077 55 V CA 2.402 64.645 62.300 -0.095 0.000 1.063 55 V CB -0.563 31.168 31.823 -0.154 0.000 0.664 55 V HN 0.354 nan 8.190 nan 0.000 0.450 56 Q N -1.134 118.608 119.800 -0.097 0.000 2.398 56 Q HA -0.139 4.203 4.340 0.004 0.000 0.204 56 Q C 2.322 178.278 176.000 -0.072 0.000 0.932 56 Q CA 0.967 56.713 55.803 -0.095 0.000 0.916 56 Q CB 0.145 28.808 28.738 -0.125 0.000 1.024 56 Q HN 0.891 nan 8.270 nan 0.000 0.504 57 Q N 0.131 119.897 119.800 -0.056 0.000 2.096 57 Q HA -0.070 4.272 4.340 0.004 0.000 0.197 57 Q C 1.952 177.933 176.000 -0.033 0.000 0.964 57 Q CA 1.347 57.126 55.803 -0.039 0.000 0.838 57 Q CB -0.268 28.453 28.738 -0.028 0.000 0.906 57 Q HN 0.201 nan 8.270 nan 0.000 0.444 58 A N 1.025 123.826 122.820 -0.032 0.000 1.869 58 A HA -0.214 4.108 4.320 0.004 0.000 0.218 58 A C 2.367 179.930 177.584 -0.035 0.000 1.203 58 A CA 2.132 54.151 52.037 -0.030 0.000 0.638 58 A CB -1.311 17.671 19.000 -0.030 0.000 0.831 58 A HN 0.320 nan 8.150 nan 0.000 0.450 59 V N 0.720 120.606 119.914 -0.047 0.000 2.688 59 V HA -0.210 3.912 4.120 0.004 0.000 0.256 59 V C 2.432 178.500 176.094 -0.043 0.000 1.084 59 V CA 2.255 64.526 62.300 -0.048 0.000 1.103 59 V CB -0.718 31.069 31.823 -0.060 0.000 0.688 59 V HN 0.792 nan 8.190 nan 0.000 0.480 60 S N -1.732 113.943 115.700 -0.042 0.000 2.523 60 S HA 0.084 4.556 4.470 0.004 0.000 0.217 60 S C 1.394 175.978 174.600 -0.026 0.000 0.996 60 S CA -0.155 58.023 58.200 -0.036 0.000 0.921 60 S CB 0.134 63.309 63.200 -0.043 0.000 0.829 60 S HN 0.540 nan 8.310 nan 0.000 0.495 61 Q N 1.621 121.407 119.800 -0.024 0.000 2.225 61 Q HA 0.373 4.715 4.340 0.004 0.000 0.222 61 Q C 0.930 176.921 176.000 -0.016 0.000 0.887 61 Q CA 0.164 55.956 55.803 -0.017 0.000 0.958 61 Q CB -0.725 28.003 28.738 -0.016 0.000 1.058 61 Q HN 0.669 nan 8.270 nan 0.000 0.459 62 G N 1.307 110.095 108.800 -0.019 0.000 2.422 62 G HA2 -0.378 3.584 3.960 0.004 0.000 0.301 62 G HA3 -0.378 3.584 3.960 0.004 0.000 0.301 62 G C 0.188 175.078 174.900 -0.016 0.000 0.981 62 G CA 0.614 45.704 45.100 -0.017 0.000 0.994 62 G HN 0.538 nan 8.290 nan 0.000 0.514 63 S N -0.557 115.133 115.700 -0.017 0.000 2.592 63 S HA 0.456 4.928 4.470 0.004 0.000 0.256 63 S C 1.199 175.791 174.600 -0.013 0.000 1.369 63 S CA 0.597 58.789 58.200 -0.014 0.000 0.984 63 S CB 0.542 63.733 63.200 -0.014 0.000 0.919 63 S HN 1.856 nan 8.310 nan 0.000 0.576 64 S N 1.270 116.963 115.700 -0.011 0.000 2.548 64 S HA 0.143 4.615 4.470 0.004 0.000 0.277 64 S C 1.201 175.794 174.600 -0.011 0.000 1.315 64 S CA -0.027 58.167 58.200 -0.010 0.000 1.050 64 S CB 0.949 64.144 63.200 -0.008 0.000 0.918 64 S HN 0.881 nan 8.310 nan 0.000 0.497 65 D N 3.905 124.297 120.400 -0.013 0.000 2.339 65 D HA -0.330 4.312 4.640 0.004 0.000 0.189 65 D C 1.517 177.810 176.300 -0.011 0.000 1.022 65 D CA 2.395 56.387 54.000 -0.013 0.000 0.884 65 D CB -1.224 39.568 40.800 -0.013 0.000 0.916 65 D HN 0.596 nan 8.370 nan 0.000 0.453 66 S N 1.091 116.786 115.700 -0.008 0.000 2.456 66 S HA -0.359 4.113 4.470 0.004 0.000 0.232 66 S C 1.965 176.563 174.600 -0.003 0.000 1.046 66 S CA 1.837 60.035 58.200 -0.005 0.000 1.175 66 S CB -0.973 62.224 63.200 -0.004 0.000 1.129 66 S HN 0.401 nan 8.310 nan 0.000 0.420 67 Q N 1.319 121.117 119.800 -0.003 0.000 2.062 67 Q HA -0.177 4.165 4.340 0.004 0.000 0.209 67 Q C 1.849 177.848 176.000 -0.002 0.000 0.996 67 Q CA 1.843 57.645 55.803 -0.001 0.000 0.859 67 Q CB -0.997 27.739 28.738 -0.003 0.000 0.920 67 Q HN 0.557 nan 8.270 nan 0.000 0.415 68 I N 0.342 120.906 120.570 -0.010 0.000 2.253 68 I HA -0.394 3.779 4.170 0.004 0.000 0.234 68 I C 2.235 178.351 176.117 -0.002 0.000 0.978 68 I CA 2.071 63.362 61.300 -0.014 0.000 1.271 68 I CB -1.054 36.933 38.000 -0.022 0.000 0.978 68 I HN 0.418 nan 8.210 nan 0.000 0.394 69 L N 0.009 121.233 121.223 0.002 0.000 2.129 69 L HA -0.279 4.063 4.340 0.004 0.000 0.212 69 L C 1.735 178.621 176.870 0.027 0.000 1.087 69 L CA 2.479 57.326 54.840 0.011 0.000 0.757 69 L CB -0.999 41.061 42.059 0.002 0.000 0.896 69 L HN 0.370 nan 8.230 nan 0.000 0.434 70 D N -0.504 119.909 120.400 0.023 0.000 2.240 70 D HA -0.045 4.598 4.640 0.004 0.000 0.206 70 D C 2.403 178.734 176.300 0.053 0.000 0.963 70 D CA 0.567 54.589 54.000 0.037 0.000 0.863 70 D CB 0.138 40.955 40.800 0.028 0.000 0.973 70 D HN 0.282 nan 8.370 nan 0.000 0.501 71 L N 0.282 121.528 121.223 0.037 0.000 2.012 71 L HA -0.217 4.125 4.340 0.004 0.000 0.210 71 L C 2.426 179.341 176.870 0.076 0.000 1.073 71 L CA 1.162 56.027 54.840 0.042 0.000 0.748 71 L CB -0.639 41.422 42.059 0.004 0.000 0.891 71 L HN 0.064 nan 8.230 nan 0.000 0.431 72 S N -0.090 115.647 115.700 0.062 0.000 2.387 72 S HA -0.249 4.224 4.470 0.004 0.000 0.230 72 S C 1.929 176.705 174.600 0.294 0.000 1.035 72 S CA 1.778 60.059 58.200 0.135 0.000 1.014 72 S CB -0.343 62.923 63.200 0.109 0.000 0.836 72 S HN 0.445 nan 8.310 nan 0.000 0.466 73 N N 1.171 119.984 118.700 0.189 0.000 2.216 73 N HA -0.077 4.666 4.740 0.004 0.000 0.183 73 N C 1.959 177.590 175.510 0.202 0.000 1.017 73 N CA 1.421 54.584 53.050 0.188 0.000 0.861 73 N CB -0.254 38.290 38.487 0.094 0.000 0.986 73 N HN 0.741 nan 8.380 nan 0.000 0.428 74 R N -0.565 120.035 120.500 0.167 0.000 2.246 74 R HA 0.024 4.366 4.340 0.004 0.000 0.199 74 R C 1.893 178.278 176.300 0.142 0.000 0.984 74 R CA 0.100 56.275 56.100 0.125 0.000 1.015 74 R CB -0.533 29.818 30.300 0.085 0.000 0.930 74 R HN -0.023 nan 8.270 nan 0.000 0.475 75 F N 1.896 121.839 119.950 -0.012 0.000 1.980 75 F HA -0.177 4.351 4.527 0.003 0.000 0.297 75 F C 1.032 176.799 175.800 -0.055 0.000 1.225 75 F CA 1.305 59.250 58.000 -0.092 0.000 1.176 75 F CB -0.991 37.876 39.000 -0.221 0.000 0.961 75 F HN -0.068 nan 8.300 nan 0.000 0.501 76 Y N 1.004 121.157 120.300 -0.245 0.000 2.798 76 Y HA -0.224 4.329 4.550 0.004 0.000 0.282 76 Y C 2.241 178.068 175.900 -0.122 0.000 1.163 76 Y CA 1.360 59.305 58.100 -0.258 0.000 1.522 76 Y CB -1.671 36.750 38.460 -0.065 0.000 0.955 76 Y HN 0.182 nan 8.280 nan 0.000 0.600 77 T N -1.738 112.844 114.554 0.046 0.000 3.010 77 T HA -0.049 4.304 4.350 0.004 0.000 0.252 77 T C 1.884 176.562 174.700 -0.037 0.000 1.047 77 T CA 0.193 62.306 62.100 0.021 0.000 1.140 77 T CB -0.181 68.701 68.868 0.023 0.000 0.885 77 T HN 0.080 nan 8.240 nan 0.000 0.464 78 L N 0.968 122.133 121.223 -0.097 0.000 1.955 78 L HA 0.074 4.416 4.340 0.004 0.000 0.213 78 L C 0.625 177.369 176.870 -0.210 0.000 1.072 78 L CA 1.604 56.352 54.840 -0.153 0.000 0.755 78 L CB -0.550 41.412 42.059 -0.162 0.000 0.888 78 L HN 0.232 nan 8.230 nan 0.000 0.432 79 I N 0.605 120.950 120.570 -0.375 0.000 2.428 79 I HA 0.266 4.439 4.170 0.004 0.000 0.279 79 I C -2.213 173.870 176.117 -0.056 0.000 1.040 79 I CA -3.003 58.126 61.300 -0.285 0.000 1.171 79 I CB 0.613 38.350 38.000 -0.438 0.000 1.312 79 I HN -0.050 nan 8.210 nan 0.000 0.470 80 P HA 0.082 nan 4.420 nan 0.000 0.262 80 P C -0.826 176.525 177.300 0.085 0.000 1.199 80 P CA 0.487 63.621 63.100 0.057 0.000 0.763 80 P CB 0.181 31.867 31.700 -0.023 0.000 0.790 81 H N 1.149 120.205 119.070 -0.023 0.000 2.505 81 H HA 0.187 4.745 4.556 0.003 0.000 0.338 81 H C -0.152 175.113 175.328 -0.105 0.000 1.057 81 H CA -0.440 55.544 56.048 -0.107 0.000 1.202 81 H CB 0.753 30.489 29.762 -0.043 0.000 1.466 81 H HN 0.255 nan 8.280 nan 0.000 0.499 82 D N 3.407 123.736 120.400 -0.118 0.000 2.745 82 D HA -0.049 4.593 4.640 0.004 0.000 0.229 82 D C 0.119 176.477 176.300 0.095 0.000 1.088 82 D CA 0.173 54.162 54.000 -0.018 0.000 1.054 82 D CB -0.536 40.236 40.800 -0.047 0.000 1.132 82 D HN 0.376 nan 8.370 nan 0.000 0.464 83 F N 0.548 120.533 119.950 0.058 0.000 2.811 83 F HA 0.257 4.787 4.527 0.004 0.000 0.301 83 F C 2.145 177.949 175.800 0.007 0.000 1.151 83 F CA 0.414 58.441 58.000 0.045 0.000 1.412 83 F CB 0.185 39.200 39.000 0.025 0.000 1.113 83 F HN 0.434 nan 8.300 nan 0.000 0.579 84 G N -0.409 108.512 108.800 0.202 0.000 2.192 84 G HA2 -0.226 3.736 3.960 0.004 0.000 0.193 84 G HA3 -0.226 3.736 3.960 0.004 0.000 0.193 84 G C 0.351 175.291 174.900 0.068 0.000 0.999 84 G CA 0.221 45.395 45.100 0.123 0.000 0.659 84 G HN 0.129 nan 8.290 nan 0.000 0.503 85 M N 0.567 120.198 119.600 0.052 0.000 3.002 85 M HA 0.488 4.970 4.480 0.004 0.000 0.398 85 M C 0.014 176.321 176.300 0.012 0.000 1.366 85 M CA -0.963 54.362 55.300 0.042 0.000 0.824 85 M CB 0.883 33.496 32.600 0.022 0.000 1.414 85 M HN 0.140 nan 8.290 nan 0.000 0.501 86 K N 1.516 121.920 120.400 0.007 0.000 2.276 86 K HA 0.306 4.629 4.320 0.004 0.000 0.259 86 K C -0.463 176.042 176.600 -0.159 0.000 1.001 86 K CA 0.333 56.578 56.287 -0.070 0.000 0.927 86 K CB 0.696 33.153 32.500 -0.072 0.000 0.969 86 K HN -0.048 nan 8.250 nan 0.000 0.490 87 K N 4.626 124.918 120.400 -0.180 0.000 2.294 87 K HA 0.164 4.486 4.320 0.004 0.000 0.288 87 K C -2.199 174.187 176.600 -0.357 0.000 1.072 87 K CA -1.799 54.359 56.287 -0.215 0.000 0.960 87 K CB 0.270 32.676 32.500 -0.156 0.000 1.043 87 K HN 0.493 nan 8.250 nan 0.000 0.455 88 P HA 0.123 nan 4.420 nan 0.000 0.273 88 P C -2.432 174.338 177.300 -0.883 0.000 1.319 88 P CA -1.581 60.957 63.100 -0.937 0.000 0.885 88 P CB 0.338 31.715 31.700 -0.539 0.000 1.015 89 P HA -0.089 nan 4.420 nan 0.000 0.266 89 P C -0.131 177.177 177.300 0.013 0.000 1.162 89 P CA 0.915 63.855 63.100 -0.267 0.000 0.758 89 P CB 0.280 31.885 31.700 -0.157 0.000 0.774 90 L N 3.859 125.077 121.223 -0.009 0.000 2.317 90 L HA 0.300 4.642 4.340 0.004 0.000 0.281 90 L C 0.713 177.609 176.870 0.043 0.000 1.024 90 L CA -0.386 54.492 54.840 0.063 0.000 0.810 90 L CB 1.004 43.067 42.059 0.007 0.000 1.240 90 L HN 0.345 nan 8.230 nan 0.000 0.427 91 L N 5.123 126.380 121.223 0.057 0.000 2.423 91 L HA 0.174 4.516 4.340 0.004 0.000 0.249 91 L C 0.624 177.452 176.870 -0.070 0.000 1.276 91 L CA 0.053 54.867 54.840 -0.043 0.000 1.199 91 L CB -0.553 41.424 42.059 -0.137 0.000 1.407 91 L HN 0.719 nan 8.230 nan 0.000 0.410 92 N N -0.499 118.167 118.700 -0.056 0.000 2.307 92 N HA 0.069 4.811 4.740 0.004 0.000 0.248 92 N C -0.215 175.261 175.510 -0.058 0.000 1.322 92 N CA -0.289 52.728 53.050 -0.055 0.000 0.861 92 N CB 0.531 38.996 38.487 -0.038 0.000 1.303 92 N HN 0.338 nan 8.380 nan 0.000 0.498 93 N N 0.506 119.165 118.700 -0.068 0.000 2.966 93 N HA 0.630 5.372 4.740 0.004 0.000 0.314 93 N C -0.388 175.071 175.510 -0.084 0.000 1.397 93 N CA -0.233 52.779 53.050 -0.064 0.000 0.776 93 N CB 1.805 40.262 38.487 -0.051 0.000 1.576 93 N HN -0.020 nan 8.380 nan 0.000 0.592 94 A N -0.483 122.289 122.820 -0.079 0.000 2.287 94 A HA 0.240 4.562 4.320 0.004 0.000 0.214 94 A C 0.696 178.229 177.584 -0.085 0.000 1.228 94 A CA 0.390 52.368 52.037 -0.098 0.000 0.939 94 A CB -0.426 18.508 19.000 -0.110 0.000 0.992 94 A HN 0.722 nan 8.150 nan 0.000 0.502 95 D N 1.598 121.961 120.400 -0.062 0.000 2.369 95 D HA -0.229 4.413 4.640 0.004 0.000 0.244 95 D C 1.884 178.156 176.300 -0.046 0.000 1.265 95 D CA 2.112 56.084 54.000 -0.046 0.000 1.065 95 D CB -0.876 39.905 40.800 -0.031 0.000 1.689 95 D HN 0.289 nan 8.370 nan 0.000 0.583 96 S N -0.456 115.226 115.700 -0.030 0.000 2.443 96 S HA -0.230 4.242 4.470 0.004 0.000 0.246 96 S C 2.093 176.641 174.600 -0.088 0.000 1.058 96 S CA 1.277 59.461 58.200 -0.026 0.000 1.028 96 S CB -0.788 62.407 63.200 -0.008 0.000 0.821 96 S HN 0.196 nan 8.310 nan 0.000 0.484 97 V N 2.421 122.260 119.914 -0.126 0.000 2.591 97 V HA -0.152 3.970 4.120 0.004 0.000 0.249 97 V C 2.730 178.729 176.094 -0.160 0.000 1.053 97 V CA 1.410 63.600 62.300 -0.184 0.000 1.068 97 V CB -0.677 31.022 31.823 -0.206 0.000 0.689 97 V HN 0.520 nan 8.190 nan 0.000 0.462 98 Q N 1.241 120.966 119.800 -0.125 0.000 2.045 98 Q HA -0.239 4.104 4.340 0.004 0.000 0.206 98 Q C 2.421 178.395 176.000 -0.044 0.000 0.991 98 Q CA 2.163 57.908 55.803 -0.097 0.000 0.851 98 Q CB -1.266 27.426 28.738 -0.077 0.000 0.911 98 Q HN 0.563 nan 8.270 nan 0.000 0.418 99 A N 2.134 124.945 122.820 -0.015 0.000 1.917 99 A HA -0.224 4.098 4.320 0.004 0.000 0.219 99 A C 2.103 179.689 177.584 0.002 0.000 1.182 99 A CA 2.046 54.100 52.037 0.028 0.000 0.633 99 A CB -0.312 18.743 19.000 0.091 0.000 0.819 99 A HN 0.223 nan 8.150 nan 0.000 0.448 100 K N -0.205 120.176 120.400 -0.031 0.000 2.217 100 K HA 0.017 4.339 4.320 0.004 0.000 0.202 100 K C 1.875 178.437 176.600 -0.062 0.000 1.051 100 K CA 1.178 57.442 56.287 -0.039 0.000 0.952 100 K CB -1.184 31.234 32.500 -0.136 0.000 0.736 100 K HN 0.399 nan 8.250 nan 0.000 0.453 101 V N 1.843 121.725 119.914 -0.054 0.000 2.343 101 V HA -0.215 3.907 4.120 0.004 0.000 0.247 101 V C 2.226 178.384 176.094 0.107 0.000 1.051 101 V CA 1.730 64.057 62.300 0.045 0.000 1.036 101 V CB -0.492 31.298 31.823 -0.054 0.000 0.654 101 V HN 0.339 nan 8.190 nan 0.000 0.451 102 E N -0.491 119.740 120.200 0.051 0.000 2.047 102 E HA -0.212 4.140 4.350 0.004 0.000 0.191 102 E C 2.265 178.874 176.600 0.015 0.000 0.987 102 E CA 1.281 57.735 56.400 0.090 0.000 0.799 102 E CB -0.263 29.502 29.700 0.108 0.000 0.752 102 E HN 0.395 nan 8.360 nan 0.000 0.449 103 M N 0.346 119.846 119.600 -0.167 0.000 2.177 103 M HA -0.301 4.182 4.480 0.004 0.000 0.248 103 M C 1.933 178.032 176.300 -0.334 0.000 1.091 103 M CA 1.593 56.578 55.300 -0.525 0.000 1.065 103 M CB -0.167 32.035 32.600 -0.663 0.000 1.345 103 M HN 0.206 nan 8.290 nan 0.000 0.397 104 L N -1.805 119.310 121.223 -0.179 0.000 2.408 104 L HA -0.078 4.264 4.340 0.004 0.000 0.215 104 L C 1.574 178.387 176.870 -0.096 0.000 1.081 104 L CA 0.046 54.698 54.840 -0.313 0.000 0.840 104 L CB -0.293 41.246 42.059 -0.866 0.000 1.002 104 L HN 0.144 nan 8.230 nan 0.000 0.468 105 D N 0.760 121.249 120.400 0.148 0.000 2.157 105 D HA -0.211 4.431 4.640 0.004 0.000 0.197 105 D C 1.561 177.902 176.300 0.068 0.000 0.995 105 D CA 1.323 55.427 54.000 0.173 0.000 0.860 105 D CB -0.307 40.613 40.800 0.199 0.000 1.016 105 D HN 0.116 nan 8.370 nan 0.000 0.452 106 N N 0.054 118.792 118.700 0.063 0.000 2.651 106 N HA -0.100 4.642 4.740 0.004 0.000 0.193 106 N C 1.198 176.737 175.510 0.050 0.000 1.149 106 N CA 0.326 53.423 53.050 0.077 0.000 0.933 106 N CB 0.145 38.738 38.487 0.176 0.000 0.974 106 N HN 0.266 nan 8.380 nan 0.000 0.448 107 L N -0.486 120.723 121.223 -0.024 0.000 2.609 107 L HA 0.161 4.503 4.340 0.004 0.000 0.230 107 L C 2.106 178.964 176.870 -0.020 0.000 1.087 107 L CA -0.004 54.817 54.840 -0.032 0.000 0.874 107 L CB 0.093 42.094 42.059 -0.097 0.000 1.114 107 L HN 0.048 nan 8.230 nan 0.000 0.488 108 L N 0.228 121.450 121.223 -0.000 0.000 2.046 108 L HA -0.199 4.144 4.340 0.004 0.000 0.208 108 L C 1.842 178.720 176.870 0.014 0.000 1.077 108 L CA 1.466 56.324 54.840 0.030 0.000 0.747 108 L CB -0.174 41.943 42.059 0.097 0.000 0.896 108 L HN 0.388 nan 8.230 nan 0.000 0.432 109 D N -0.526 119.876 120.400 0.004 0.000 2.216 109 D HA -0.035 4.607 4.640 0.004 0.000 0.208 109 D C 2.251 178.544 176.300 -0.012 0.000 0.960 109 D CA 0.515 54.505 54.000 -0.016 0.000 0.861 109 D CB 0.081 40.856 40.800 -0.042 0.000 0.985 109 D HN 0.255 nan 8.370 nan 0.000 0.493 110 I N 1.748 122.325 120.570 0.011 0.000 2.178 110 I HA -0.405 3.767 4.170 0.004 0.000 0.243 110 I C 2.378 178.528 176.117 0.056 0.000 1.019 110 I CA 2.052 63.372 61.300 0.034 0.000 1.294 110 I CB -0.645 37.388 38.000 0.055 0.000 0.996 110 I HN 0.102 nan 8.210 nan 0.000 0.415 111 E N 1.187 121.407 120.200 0.033 0.000 2.396 111 E HA -0.143 4.209 4.350 0.004 0.000 0.200 111 E C 1.677 178.305 176.600 0.047 0.000 1.023 111 E CA 1.384 57.817 56.400 0.055 0.000 0.857 111 E CB -0.289 29.425 29.700 0.024 0.000 0.775 111 E HN 0.447 nan 8.360 nan 0.000 0.525 112 V N 0.891 120.803 119.914 -0.003 0.000 2.331 112 V HA -0.084 4.038 4.120 0.004 0.000 0.242 112 V C 2.477 178.484 176.094 -0.146 0.000 1.034 112 V CA 1.230 63.497 62.300 -0.055 0.000 1.027 112 V CB -1.135 30.648 31.823 -0.066 0.000 0.667 112 V HN 0.500 nan 8.190 nan 0.000 0.457 113 A N -0.239 122.471 122.820 -0.184 0.000 1.885 113 A HA -0.355 3.967 4.320 0.004 0.000 0.215 113 A C 1.941 179.296 177.584 -0.381 0.000 1.255 113 A CA 2.633 54.447 52.037 -0.372 0.000 0.692 113 A CB -1.273 17.572 19.000 -0.258 0.000 0.842 113 A HN 0.568 nan 8.150 nan 0.000 0.465 114 Y N -0.226 119.987 120.300 -0.144 0.000 1.837 114 Y HA -0.428 4.123 4.550 0.003 0.000 0.148 114 Y C 2.966 178.828 175.900 -0.063 0.000 1.041 114 Y CA 2.835 60.891 58.100 -0.073 0.000 0.733 114 Y CB -1.088 37.342 38.460 -0.049 0.000 0.619 114 Y HN 0.312 nan 8.280 nan 0.000 0.645 115 S N -0.224 115.521 115.700 0.074 0.000 2.400 115 S HA -0.194 4.278 4.470 0.004 0.000 0.232 115 S C 1.940 176.516 174.600 -0.040 0.000 1.025 115 S CA 1.255 59.506 58.200 0.085 0.000 0.993 115 S CB -0.506 62.739 63.200 0.075 0.000 0.808 115 S HN 0.411 nan 8.310 nan 0.000 0.478 116 L N 0.671 121.821 121.223 -0.123 0.000 1.982 116 L HA -0.096 4.246 4.340 0.004 0.000 0.206 116 L C 2.388 179.236 176.870 -0.037 0.000 1.078 116 L CA 1.456 56.235 54.840 -0.102 0.000 0.749 116 L CB -0.569 41.372 42.059 -0.196 0.000 0.894 116 L HN 0.384 nan 8.230 nan 0.000 0.436 117 L N -0.688 120.478 121.223 -0.095 0.000 2.013 117 L HA -0.227 4.115 4.340 0.004 0.000 0.212 117 L C 2.624 179.473 176.870 -0.035 0.000 1.073 117 L CA 1.832 56.706 54.840 0.056 0.000 0.753 117 L CB -0.849 41.333 42.059 0.206 0.000 0.890 117 L HN 0.128 nan 8.230 nan 0.000 0.432 118 R N 0.219 120.616 120.500 -0.170 0.000 2.057 118 R HA 0.005 4.347 4.340 0.004 0.000 0.229 118 R C 2.174 178.469 176.300 -0.007 0.000 1.136 118 R CA 1.375 57.404 56.100 -0.119 0.000 0.952 118 R CB -1.138 29.017 30.300 -0.241 0.000 0.848 118 R HN 0.592 nan 8.270 nan 0.000 0.430 119 G N -0.539 108.271 108.800 0.016 0.000 2.708 119 G HA2 -0.112 3.850 3.960 0.004 0.000 0.210 119 G HA3 -0.112 3.850 3.960 0.004 0.000 0.210 119 G C 1.224 176.141 174.900 0.028 0.000 1.141 119 G CA 0.745 45.866 45.100 0.035 0.000 0.788 119 G HN 0.471 nan 8.290 nan 0.000 0.531 120 G N 0.056 108.872 108.800 0.026 0.000 2.770 120 G HA2 0.161 4.123 3.960 0.004 0.000 0.212 120 G HA3 0.161 4.123 3.960 0.004 0.000 0.212 120 G C 0.768 175.689 174.900 0.035 0.000 1.357 120 G CA 1.093 46.217 45.100 0.040 0.000 0.837 120 G HN 0.527 nan 8.290 nan 0.000 0.610 121 S N -0.137 115.585 115.700 0.035 0.000 2.671 121 S HA 0.477 4.949 4.470 0.004 0.000 0.299 121 S C -1.354 173.259 174.600 0.022 0.000 1.116 121 S CA -0.226 57.991 58.200 0.028 0.000 0.912 121 S CB 1.752 64.969 63.200 0.028 0.000 1.130 121 S HN 0.521 nan 8.310 nan 0.000 0.501 122 D N 1.269 121.680 120.400 0.019 0.000 2.945 122 D HA 0.212 4.855 4.640 0.004 0.000 0.369 122 D C -1.338 174.970 176.300 0.013 0.000 1.294 122 D CA -0.408 53.602 54.000 0.016 0.000 0.778 122 D CB -0.018 40.792 40.800 0.017 0.000 1.188 122 D HN 0.383 nan 8.370 nan 0.000 0.479 123 D N 1.422 121.829 120.400 0.012 0.000 2.408 123 D HA 0.188 4.830 4.640 0.004 0.000 0.243 123 D C 1.002 177.305 176.300 0.005 0.000 1.075 123 D CA 0.011 54.017 54.000 0.009 0.000 0.832 123 D CB 2.296 43.103 40.800 0.011 0.000 1.162 123 D HN 0.336 nan 8.370 nan 0.000 0.515 124 S N 2.425 118.128 115.700 0.004 0.000 4.156 124 S HA -0.373 4.099 4.470 0.004 0.000 0.617 124 S C 1.937 176.540 174.600 0.005 0.000 1.870 124 S CA 1.784 59.987 58.200 0.005 0.000 4.248 124 S CB -1.793 61.411 63.200 0.007 0.000 0.203 124 S HN 0.711 nan 8.310 nan 0.000 0.460 125 S N 3.774 119.478 115.700 0.007 0.000 2.401 125 S HA -0.185 4.287 4.470 0.004 0.000 0.236 125 S C 0.783 175.387 174.600 0.007 0.000 1.058 125 S CA 1.687 59.891 58.200 0.007 0.000 1.151 125 S CB -1.185 62.020 63.200 0.008 0.000 1.049 125 S HN 1.115 nan 8.310 nan 0.000 0.432 126 K N 2.248 122.653 120.400 0.008 0.000 2.123 126 K HA 0.472 4.794 4.320 0.004 0.000 0.259 126 K C -0.750 175.853 176.600 0.005 0.000 0.960 126 K CA -0.479 55.814 56.287 0.009 0.000 0.872 126 K CB 1.000 33.509 32.500 0.014 0.000 1.079 126 K HN 0.511 nan 8.250 nan 0.000 0.440 127 D N 2.102 122.503 120.400 0.001 0.000 2.360 127 D HA 0.066 4.708 4.640 0.004 0.000 0.242 127 D C -1.676 174.619 176.300 -0.009 0.000 1.184 127 D CA -1.360 52.638 54.000 -0.005 0.000 0.930 127 D CB 0.611 41.405 40.800 -0.009 0.000 1.161 127 D HN 0.112 nan 8.370 nan 0.000 0.447 128 P HA -0.296 nan 4.420 nan 0.000 0.214 128 P C 1.483 178.756 177.300 -0.046 0.000 0.989 128 P CA 1.224 64.309 63.100 -0.025 0.000 1.008 128 P CB -0.097 31.587 31.700 -0.026 0.000 0.747 129 I N -0.001 120.535 120.570 -0.058 0.000 2.068 129 I HA -0.261 3.911 4.170 0.004 0.000 0.238 129 I C 1.860 177.956 176.117 -0.035 0.000 1.046 129 I CA 1.750 63.000 61.300 -0.082 0.000 1.306 129 I CB -1.594 36.362 38.000 -0.072 0.000 1.023 129 I HN 0.044 nan 8.210 nan 0.000 0.399 130 D N 0.045 120.444 120.400 -0.001 0.000 2.221 130 D HA -0.114 4.528 4.640 0.004 0.000 0.204 130 D C 2.300 178.642 176.300 0.070 0.000 0.982 130 D CA 1.151 55.186 54.000 0.059 0.000 0.857 130 D CB -0.275 40.556 40.800 0.050 0.000 0.934 130 D HN 0.279 nan 8.370 nan 0.000 0.475 131 V N 1.592 121.519 119.914 0.022 0.000 2.548 131 V HA -0.179 3.943 4.120 0.004 0.000 0.249 131 V C 2.084 178.177 176.094 -0.001 0.000 1.055 131 V CA 1.068 63.378 62.300 0.016 0.000 1.065 131 V CB -0.490 31.343 31.823 0.016 0.000 0.681 131 V HN 0.100 nan 8.190 nan 0.000 0.462 132 N N 0.451 119.104 118.700 -0.079 0.000 2.006 132 N HA -0.246 4.496 4.740 0.004 0.000 0.196 132 N C 1.862 177.299 175.510 -0.121 0.000 1.057 132 N CA 2.232 55.134 53.050 -0.246 0.000 0.853 132 N CB -0.831 37.160 38.487 -0.826 0.000 1.051 132 N HN 0.581 nan 8.380 nan 0.000 0.423 133 Y N 2.048 122.232 120.300 -0.193 0.000 2.139 133 Y HA -0.288 4.265 4.550 0.005 0.000 0.282 133 Y C 2.239 178.139 175.900 0.001 0.000 1.179 133 Y CA 1.915 59.977 58.100 -0.064 0.000 1.161 133 Y CB -0.302 38.122 38.460 -0.060 0.000 0.970 133 Y HN 0.066 nan 8.280 nan 0.000 0.511 134 E N 0.405 120.547 120.200 -0.097 0.000 2.070 134 E HA -0.231 4.121 4.350 0.004 0.000 0.197 134 E C 2.027 178.563 176.600 -0.105 0.000 1.004 134 E CA 1.997 58.318 56.400 -0.132 0.000 0.805 134 E CB -0.196 29.498 29.700 -0.010 0.000 0.744 134 E HN 0.439 nan 8.360 nan 0.000 0.451 135 K N -0.382 120.013 120.400 -0.009 0.000 2.366 135 K HA 0.091 4.413 4.320 0.004 0.000 0.198 135 K C 1.741 178.372 176.600 0.051 0.000 1.044 135 K CA 0.163 56.477 56.287 0.044 0.000 0.973 135 K CB 0.045 32.612 32.500 0.113 0.000 0.767 135 K HN 0.086 nan 8.250 nan 0.000 0.475 136 L N 0.814 122.068 121.223 0.051 0.000 2.450 136 L HA -0.184 4.158 4.340 0.004 0.000 0.225 136 L C 0.164 177.005 176.870 -0.049 0.000 1.145 136 L CA 0.641 55.502 54.840 0.036 0.000 0.801 136 L CB -0.573 41.491 42.059 0.010 0.000 0.924 136 L HN 0.104 nan 8.230 nan 0.000 0.447 137 K N 0.281 120.620 120.400 -0.102 0.000 3.196 137 K HA -0.200 4.122 4.320 0.004 0.000 0.261 137 K C 0.164 176.701 176.600 -0.106 0.000 0.872 137 K CA 0.768 56.988 56.287 -0.112 0.000 0.645 137 K CB -1.746 30.720 32.500 -0.056 0.000 1.433 137 K HN 0.243 nan 8.250 nan 0.000 0.471 138 T N -0.430 114.021 114.554 -0.171 0.000 2.940 138 T HA 0.268 4.620 4.350 0.004 0.000 0.288 138 T C -0.995 173.636 174.700 -0.114 0.000 1.045 138 T CA -0.854 61.182 62.100 -0.106 0.000 1.018 138 T CB 1.501 70.364 68.868 -0.009 0.000 1.151 138 T HN 0.224 nan 8.240 nan 0.000 0.529 139 D N 2.292 122.730 120.400 0.064 0.000 2.453 139 D HA 0.299 4.941 4.640 0.004 0.000 0.238 139 D C -0.859 175.580 176.300 0.231 0.000 1.088 139 D CA -0.372 53.747 54.000 0.198 0.000 0.854 139 D CB 0.587 41.460 40.800 0.123 0.000 1.076 139 D HN 0.309 nan 8.370 nan 0.000 0.533 140 I N 2.557 123.324 120.570 0.327 0.000 2.502 140 I HA 0.301 4.474 4.170 0.004 0.000 0.276 140 I C 0.190 176.432 176.117 0.209 0.000 1.057 140 I CA -0.662 60.796 61.300 0.264 0.000 1.163 140 I CB 0.674 38.856 38.000 0.303 0.000 1.288 140 I HN 0.004 nan 8.210 nan 0.000 0.479 141 K N 3.102 123.602 120.400 0.167 0.000 2.185 141 K HA 0.458 4.780 4.320 0.004 0.000 0.271 141 K C -0.116 176.535 176.600 0.085 0.000 1.013 141 K CA -0.625 55.724 56.287 0.103 0.000 0.943 141 K CB 2.178 34.723 32.500 0.074 0.000 0.998 141 K HN 0.291 nan 8.250 nan 0.000 0.468 142 V N 3.834 123.746 119.914 -0.004 0.000 2.313 142 V HA 0.008 4.130 4.120 0.004 0.000 0.252 142 V C 0.056 176.122 176.094 -0.047 0.000 1.112 142 V CA -0.573 61.675 62.300 -0.087 0.000 0.984 142 V CB 0.228 31.953 31.823 -0.163 0.000 1.157 142 V HN 0.480 nan 8.190 nan 0.000 0.493 143 V N 4.506 124.428 119.914 0.013 0.000 2.539 143 V HA -0.070 4.052 4.120 0.004 0.000 0.300 143 V C 0.995 177.081 176.094 -0.013 0.000 1.019 143 V CA 0.381 62.708 62.300 0.046 0.000 1.160 143 V CB 0.369 32.256 31.823 0.106 0.000 0.901 143 V HN 0.877 nan 8.190 nan 0.000 0.481 144 D N 4.587 124.984 120.400 -0.005 0.000 2.425 144 D HA 0.042 4.684 4.640 0.004 0.000 0.247 144 D C 1.056 177.341 176.300 -0.025 0.000 1.147 144 D CA -0.550 53.436 54.000 -0.023 0.000 0.879 144 D CB 0.899 41.692 40.800 -0.012 0.000 1.179 144 D HN 0.411 nan 8.370 nan 0.000 0.456 145 R N 2.419 122.895 120.500 -0.040 0.000 2.193 145 R HA -0.052 4.290 4.340 0.004 0.000 0.229 145 R C 0.820 177.103 176.300 -0.028 0.000 1.110 145 R CA 1.001 57.077 56.100 -0.040 0.000 0.988 145 R CB 0.125 30.397 30.300 -0.046 0.000 0.871 145 R HN 0.428 nan 8.270 nan 0.000 0.458 146 D N -0.927 119.459 120.400 -0.023 0.000 2.500 146 D HA 0.067 4.709 4.640 0.004 0.000 0.217 146 D C -0.181 176.112 176.300 -0.012 0.000 1.159 146 D CA 0.040 54.029 54.000 -0.018 0.000 0.828 146 D CB 0.319 41.107 40.800 -0.019 0.000 1.039 146 D HN 0.047 nan 8.370 nan 0.000 0.512 147 S N 0.728 116.423 115.700 -0.008 0.000 2.553 147 S HA -0.117 4.355 4.470 0.004 0.000 0.293 147 S C 1.272 175.872 174.600 -0.001 0.000 1.296 147 S CA 0.470 58.670 58.200 -0.000 0.000 1.046 147 S CB 0.957 64.163 63.200 0.009 0.000 0.810 147 S HN 0.085 nan 8.310 nan 0.000 0.505 148 E N 2.220 122.423 120.200 0.004 0.000 2.385 148 E HA -0.037 4.315 4.350 0.004 0.000 0.194 148 E C 1.789 178.386 176.600 -0.005 0.000 1.013 148 E CA 0.633 57.032 56.400 -0.002 0.000 0.866 148 E CB 0.088 29.787 29.700 -0.002 0.000 0.832 148 E HN 0.778 nan 8.360 nan 0.000 0.500 149 E N 1.391 121.596 120.200 0.009 0.000 2.012 149 E HA -0.245 4.107 4.350 0.004 0.000 0.197 149 E C 2.210 178.785 176.600 -0.040 0.000 1.007 149 E CA 1.136 57.532 56.400 -0.007 0.000 0.816 149 E CB -0.273 29.452 29.700 0.042 0.000 0.762 149 E HN 0.219 nan 8.360 nan 0.000 0.451 150 A N 1.416 124.223 122.820 -0.021 0.000 1.923 150 A HA -0.427 3.896 4.320 0.004 0.000 0.222 150 A C 2.144 179.713 177.584 -0.025 0.000 1.258 150 A CA 2.485 54.506 52.037 -0.027 0.000 0.670 150 A CB -0.955 18.034 19.000 -0.017 0.000 0.834 150 A HN 0.343 nan 8.150 nan 0.000 0.470 151 E N -0.533 119.655 120.200 -0.019 0.000 2.049 151 E HA -0.189 4.163 4.350 0.004 0.000 0.198 151 E C 1.841 178.433 176.600 -0.013 0.000 1.007 151 E CA 1.672 58.063 56.400 -0.014 0.000 0.809 151 E CB -0.312 29.381 29.700 -0.013 0.000 0.749 151 E HN 0.647 nan 8.360 nan 0.000 0.450 152 I N -0.044 120.511 120.570 -0.025 0.000 2.226 152 I HA -0.257 3.915 4.170 0.004 0.000 0.245 152 I C 2.034 178.140 176.117 -0.018 0.000 1.100 152 I CA 0.981 62.263 61.300 -0.031 0.000 1.374 152 I CB -0.064 37.903 38.000 -0.055 0.000 1.057 152 I HN 0.227 nan 8.210 nan 0.000 0.413 153 I N 0.364 120.896 120.570 -0.063 0.000 2.099 153 I HA -0.343 3.830 4.170 0.004 0.000 0.239 153 I C 2.543 178.720 176.117 0.100 0.000 1.066 153 I CA 1.500 62.778 61.300 -0.037 0.000 1.324 153 I CB -0.556 37.349 38.000 -0.158 0.000 1.037 153 I HN 0.118 nan 8.210 nan 0.000 0.401 154 R N 0.636 121.167 120.500 0.052 0.000 2.170 154 R HA -0.240 4.102 4.340 0.004 0.000 0.242 154 R C 2.264 178.613 176.300 0.081 0.000 1.145 154 R CA 1.371 57.507 56.100 0.060 0.000 0.984 154 R CB -0.430 29.876 30.300 0.010 0.000 0.869 154 R HN 0.389 nan 8.270 nan 0.000 0.455 155 K N -0.068 120.380 120.400 0.081 0.000 2.026 155 K HA -0.203 4.119 4.320 0.004 0.000 0.208 155 K C 2.025 178.744 176.600 0.199 0.000 1.048 155 K CA 1.320 57.664 56.287 0.094 0.000 0.929 155 K CB -0.199 32.334 32.500 0.054 0.000 0.713 155 K HN 0.082 nan 8.250 nan 0.000 0.439 156 Y N 1.460 121.810 120.300 0.082 0.000 2.224 156 Y HA -0.184 4.368 4.550 0.003 0.000 0.289 156 Y C 1.892 178.051 175.900 0.433 0.000 1.146 156 Y CA 0.704 58.907 58.100 0.172 0.000 1.182 156 Y CB -0.594 37.871 38.460 0.008 0.000 0.983 156 Y HN -0.153 nan 8.280 nan 0.000 0.524 157 V N 1.379 121.587 119.914 0.490 0.000 2.221 157 V HA -0.414 3.708 4.120 0.004 0.000 0.244 157 V C 2.424 178.540 176.094 0.038 0.000 1.043 157 V CA 2.897 65.297 62.300 0.166 0.000 0.996 157 V CB -1.203 30.643 31.823 0.037 0.000 0.636 157 V HN 0.368 nan 8.190 nan 0.000 0.454 158 K N 1.867 122.274 120.400 0.011 0.000 2.097 158 K HA -0.285 4.037 4.320 0.004 0.000 0.214 158 K C 1.338 177.961 176.600 0.038 0.000 1.052 158 K CA 2.786 59.065 56.287 -0.014 0.000 0.932 158 K CB -0.679 31.814 32.500 -0.013 0.000 0.716 158 K HN 0.589 nan 8.250 nan 0.000 0.455 159 N N -0.727 118.044 118.700 0.119 0.000 2.336 159 N HA -0.002 4.740 4.740 0.004 0.000 0.189 159 N C 0.239 175.839 175.510 0.150 0.000 1.113 159 N CA 1.206 54.328 53.050 0.121 0.000 0.858 159 N CB 0.682 39.248 38.487 0.132 0.000 0.970 159 N HN 0.625 nan 8.380 nan 0.000 0.471 160 T N -3.852 110.818 114.554 0.193 0.000 3.252 160 T HA 0.160 4.512 4.350 0.004 0.000 0.286 160 T C 0.448 175.190 174.700 0.071 0.000 1.013 160 T CA -0.491 61.709 62.100 0.165 0.000 0.914 160 T CB -0.157 68.907 68.868 0.327 0.000 1.131 160 T HN 0.123 nan 8.240 nan 0.000 0.529 161 H N 1.298 120.308 119.070 -0.100 0.000 2.861 161 H HA 0.379 4.937 4.556 0.003 0.000 0.391 161 H C 0.299 175.467 175.328 -0.267 0.000 1.601 161 H CA 0.744 56.684 56.048 -0.181 0.000 1.467 161 H CB 0.451 30.122 29.762 -0.151 0.000 1.500 161 H HN 0.626 nan 8.280 nan 0.000 0.594 162 A N 0.736 123.334 122.820 -0.370 0.000 2.539 162 A HA 0.361 4.683 4.320 0.004 0.000 0.296 162 A C 0.245 177.699 177.584 -0.218 0.000 1.073 162 A CA -0.280 51.575 52.037 -0.302 0.000 0.700 162 A CB 0.771 19.485 19.000 -0.477 0.000 1.296 162 A HN 0.801 nan 8.150 nan 0.000 0.405 163 T N -0.165 114.363 114.554 -0.042 0.000 2.315 163 T HA 0.206 4.558 4.350 0.004 0.000 0.414 163 T C 1.188 175.925 174.700 0.063 0.000 0.997 163 T CA 1.761 63.875 62.100 0.023 0.000 1.089 163 T CB -0.935 67.990 68.868 0.095 0.000 1.001 163 T HN 2.963 nan 8.240 nan 0.000 0.544 164 T N -0.092 114.529 114.554 0.110 0.000 0.560 164 T HA -0.382 3.970 4.350 0.004 0.000 0.774 164 T C 0.493 175.276 174.700 0.139 0.000 0.992 164 T CA 2.202 64.403 62.100 0.168 0.000 4.074 164 T CB -2.227 66.794 68.868 0.255 0.000 2.302 164 T HN 2.598 nan 8.240 nan 0.000 0.398 165 H N 1.677 120.735 119.070 -0.020 0.000 2.384 165 H HA -0.021 4.537 4.556 0.003 0.000 0.305 165 H C -0.122 175.045 175.328 -0.268 0.000 0.672 165 H CA 1.309 57.281 56.048 -0.127 0.000 1.187 165 H CB -2.077 27.605 29.762 -0.133 0.000 1.393 165 H HN 0.755 nan 8.280 nan 0.000 0.576 166 N N 1.548 120.156 118.700 -0.153 0.000 2.533 166 N HA 0.502 5.244 4.740 0.004 0.000 0.289 166 N C -1.220 174.257 175.510 -0.055 0.000 1.103 166 N CA 0.205 53.152 53.050 -0.171 0.000 0.877 166 N CB 1.264 39.697 38.487 -0.090 0.000 1.419 166 N HN 0.758 nan 8.380 nan 0.000 0.517 167 A N 2.006 124.791 122.820 -0.057 0.000 2.259 167 A HA -0.015 4.308 4.320 0.004 0.000 0.229 167 A C -0.541 177.264 177.584 0.370 0.000 2.254 167 A CA -0.751 51.365 52.037 0.132 0.000 2.123 167 A CB -2.230 16.850 19.000 0.133 0.000 0.295 167 A HN 0.714 nan 8.150 nan 0.000 0.956 168 Y N 0.088 120.690 120.300 0.504 0.000 2.469 168 Y HA 0.565 5.117 4.550 0.004 0.000 0.353 168 Y C 0.168 176.157 175.900 0.148 0.000 1.269 168 Y CA 0.293 58.489 58.100 0.160 0.000 1.504 168 Y CB 0.393 38.853 38.460 0.001 0.000 1.369 168 Y HN 0.440 nan 8.280 nan 0.000 0.654 169 D N 1.002 121.567 120.400 0.275 0.000 2.340 169 D HA 0.224 4.866 4.640 0.004 0.000 0.240 169 D C -1.023 175.201 176.300 -0.127 0.000 1.001 169 D CA -0.558 53.493 54.000 0.085 0.000 0.888 169 D CB 2.254 43.026 40.800 -0.046 0.000 1.310 169 D HN 0.582 nan 8.370 nan 0.000 0.474 170 L N 2.471 123.486 121.223 -0.346 0.000 3.064 170 L HA 0.126 4.469 4.340 0.004 0.000 0.233 170 L C 0.407 177.037 176.870 -0.401 0.000 1.333 170 L CA -0.250 54.334 54.840 -0.426 0.000 1.140 170 L CB -0.809 41.012 42.059 -0.397 0.000 1.519 170 L HN 0.410 nan 8.230 nan 0.000 0.493 171 E N -0.292 119.722 120.200 -0.310 0.000 2.975 171 E HA -0.070 4.282 4.350 0.004 0.000 0.269 171 E C -0.962 175.499 176.600 -0.232 0.000 0.905 171 E CA 0.175 56.433 56.400 -0.237 0.000 0.967 171 E CB 0.544 30.138 29.700 -0.176 0.000 0.925 171 E HN 0.215 nan 8.360 nan 0.000 0.507 172 V N 6.002 125.823 119.914 -0.156 0.000 2.383 172 V HA 0.140 4.262 4.120 0.004 0.000 0.275 172 V C 0.811 176.857 176.094 -0.081 0.000 1.036 172 V CA -0.393 61.837 62.300 -0.118 0.000 0.889 172 V CB 0.668 32.450 31.823 -0.069 0.000 0.985 172 V HN 0.711 nan 8.190 nan 0.000 0.459 173 I N 1.634 122.166 120.570 -0.063 0.000 3.172 173 I HA 0.358 4.530 4.170 0.004 0.000 0.278 173 I C 0.191 176.290 176.117 -0.030 0.000 1.174 173 I CA 0.537 61.812 61.300 -0.041 0.000 1.445 173 I CB -0.020 37.959 38.000 -0.036 0.000 1.175 173 I HN 0.553 nan 8.210 nan 0.000 0.447 174 D N -0.256 120.166 120.400 0.037 0.000 2.661 174 D HA 0.571 5.213 4.640 0.004 0.000 0.228 174 D C -0.068 176.261 176.300 0.048 0.000 1.183 174 D CA -0.447 53.502 54.000 -0.085 0.000 0.844 174 D CB 2.495 43.069 40.800 -0.376 0.000 1.555 174 D HN -0.030 nan 8.370 nan 0.000 0.453 175 I N 0.380 120.872 120.570 -0.131 0.000 4.102 175 I HA 0.269 4.441 4.170 0.004 0.000 0.325 175 I C -0.718 175.593 176.117 0.323 0.000 1.471 175 I CA -0.454 60.965 61.300 0.198 0.000 1.133 175 I CB -0.092 37.977 38.000 0.114 0.000 1.184 175 I HN 0.311 nan 8.210 nan 0.000 0.451 176 F N 1.875 121.877 119.950 0.086 0.000 1.976 176 F HA -0.259 4.271 4.527 0.004 0.000 0.336 176 F C 0.274 176.175 175.800 0.169 0.000 1.103 176 F CA 0.516 58.581 58.000 0.109 0.000 1.094 176 F CB -0.378 38.680 39.000 0.095 0.000 1.735 176 F HN 0.260 nan 8.300 nan 0.000 0.731 177 K N 4.060 124.652 120.400 0.319 0.000 2.464 177 K HA 0.873 5.195 4.320 0.004 0.000 0.253 177 K C -1.509 175.131 176.600 0.066 0.000 0.933 177 K CA -0.829 55.536 56.287 0.130 0.000 0.801 177 K CB 1.513 34.052 32.500 0.065 0.000 1.271 177 K HN 0.514 nan 8.250 nan 0.000 0.430 178 I N 2.446 122.997 120.570 -0.032 0.000 2.418 178 I HA 0.427 4.599 4.170 0.004 0.000 0.287 178 I C -0.501 175.608 176.117 -0.013 0.000 1.008 178 I CA -0.801 60.506 61.300 0.011 0.000 1.104 178 I CB 1.907 39.923 38.000 0.026 0.000 1.264 178 I HN 0.671 nan 8.210 nan 0.000 0.438 179 E N 7.304 127.512 120.200 0.015 0.000 2.145 179 E HA 0.420 4.773 4.350 0.004 0.000 0.270 179 E C -0.952 175.647 176.600 -0.000 0.000 0.906 179 E CA -0.872 55.526 56.400 -0.002 0.000 0.761 179 E CB 1.311 31.007 29.700 -0.007 0.000 1.116 179 E HN 0.591 nan 8.360 nan 0.000 0.408 180 R N 3.298 123.794 120.500 -0.007 0.000 2.442 180 R HA 0.115 4.457 4.340 0.004 0.000 0.291 180 R C 0.398 176.695 176.300 -0.005 0.000 1.069 180 R CA -0.349 55.747 56.100 -0.007 0.000 1.022 180 R CB 0.698 30.994 30.300 -0.007 0.000 0.976 180 R HN 0.588 nan 8.270 nan 0.000 0.443 181 E N 0.924 121.118 120.200 -0.010 0.000 2.459 181 E HA -0.124 4.228 4.350 0.004 0.000 0.264 181 E C 1.134 177.736 176.600 0.004 0.000 1.055 181 E CA 1.275 57.673 56.400 -0.004 0.000 0.957 181 E CB 0.485 30.178 29.700 -0.012 0.000 0.952 181 E HN 0.868 nan 8.360 nan 0.000 0.448 182 G N 3.102 111.909 108.800 0.011 0.000 2.298 182 G HA2 -0.400 3.562 3.960 0.004 0.000 0.271 182 G HA3 -0.400 3.562 3.960 0.004 0.000 0.271 182 G C 1.008 175.927 174.900 0.032 0.000 1.004 182 G CA 1.347 46.460 45.100 0.021 0.000 0.664 182 G HN 0.681 nan 8.290 nan 0.000 0.553 183 E N -0.712 119.504 120.200 0.026 0.000 2.017 183 E HA -0.159 4.193 4.350 0.004 0.000 0.193 183 E C 2.576 179.227 176.600 0.085 0.000 0.997 183 E CA 1.181 57.604 56.400 0.039 0.000 0.804 183 E CB -0.440 29.263 29.700 0.005 0.000 0.757 183 E HN 0.528 nan 8.360 nan 0.000 0.448 184 C N 1.028 120.373 119.300 0.074 0.000 2.396 184 C HA -0.208 4.255 4.460 0.004 0.000 0.279 184 C C 2.802 177.866 174.990 0.122 0.000 1.229 184 C CA 1.336 60.430 59.018 0.127 0.000 1.801 184 C CB -0.766 27.032 27.740 0.097 0.000 2.050 184 C HN 0.414 nan 8.230 nan 0.000 0.491 185 Q N 0.182 120.031 119.800 0.081 0.000 2.046 185 Q HA -0.088 4.254 4.340 0.004 0.000 0.200 185 Q C 2.412 178.467 176.000 0.092 0.000 0.975 185 Q CA 1.426 57.271 55.803 0.070 0.000 0.836 185 Q CB -0.476 28.290 28.738 0.046 0.000 0.896 185 Q HN 0.566 nan 8.270 nan 0.000 0.428 186 R N -1.020 119.541 120.500 0.102 0.000 2.159 186 R HA -0.248 4.094 4.340 0.004 0.000 0.249 186 R C 1.787 178.224 176.300 0.228 0.000 1.136 186 R CA 2.046 58.226 56.100 0.134 0.000 0.951 186 R CB -0.575 29.777 30.300 0.087 0.000 0.876 186 R HN 0.375 nan 8.270 nan 0.000 0.440 187 Y N 1.960 122.307 120.300 0.078 0.000 2.529 187 Y HA -0.030 4.521 4.550 0.003 0.000 0.290 187 Y C 1.670 177.648 175.900 0.129 0.000 1.177 187 Y CA 0.740 58.902 58.100 0.105 0.000 1.305 187 Y CB 0.039 38.522 38.460 0.038 0.000 1.047 187 Y HN 0.119 nan 8.280 nan 0.000 0.522 188 K N -0.825 119.615 120.400 0.066 0.000 2.076 188 K HA 0.067 4.389 4.320 0.004 0.000 0.204 188 K C -0.868 175.660 176.600 -0.120 0.000 1.051 188 K CA 0.711 56.949 56.287 -0.081 0.000 0.949 188 K CB -1.519 30.960 32.500 -0.036 0.000 0.726 188 K HN 0.139 nan 8.250 nan 0.000 0.443 189 P HA -0.125 nan 4.420 nan 0.000 0.218 189 P C 0.657 177.743 177.300 -0.357 0.000 1.146 189 P CA 1.125 64.097 63.100 -0.214 0.000 0.813 189 P CB -0.071 31.488 31.700 -0.236 0.000 0.778 190 F N -0.327 119.499 119.950 -0.207 0.000 2.512 190 F HA 0.041 4.569 4.527 0.002 0.000 0.296 190 F C 1.965 177.560 175.800 -0.342 0.000 1.110 190 F CA 0.829 58.704 58.000 -0.209 0.000 1.446 190 F CB -0.468 38.480 39.000 -0.086 0.000 1.092 190 F HN -0.176 nan 8.300 nan 0.000 0.554 191 K N 0.002 120.131 120.400 -0.453 0.000 2.283 191 K HA -0.138 4.185 4.320 0.004 0.000 0.202 191 K C 1.872 178.359 176.600 -0.189 0.000 1.048 191 K CA 0.707 56.763 56.287 -0.385 0.000 0.948 191 K CB -0.214 32.031 32.500 -0.425 0.000 0.742 191 K HN 0.220 nan 8.250 nan 0.000 0.458 192 Q N 0.853 120.542 119.800 -0.185 0.000 2.181 192 Q HA -0.121 4.221 4.340 0.004 0.000 0.205 192 Q C 0.992 176.932 176.000 -0.101 0.000 0.980 192 Q CA 0.713 56.436 55.803 -0.134 0.000 0.862 192 Q CB -0.439 28.221 28.738 -0.131 0.000 0.905 192 Q HN 0.302 nan 8.270 nan 0.000 0.429 193 L N 2.154 123.319 121.223 -0.097 0.000 2.452 193 L HA 0.022 4.364 4.340 0.004 0.000 0.267 193 L C 0.591 177.497 176.870 0.060 0.000 1.188 193 L CA -0.470 54.351 54.840 -0.031 0.000 0.821 193 L CB 0.473 42.505 42.059 -0.045 0.000 1.102 193 L HN 0.218 nan 8.230 nan 0.000 0.470 194 H N 2.509 121.507 119.070 -0.121 0.000 2.871 194 H HA 0.071 4.629 4.556 0.003 0.000 0.377 194 H C 0.256 175.547 175.328 -0.063 0.000 1.307 194 H CA 0.357 56.354 56.048 -0.084 0.000 1.449 194 H CB -0.113 29.604 29.762 -0.075 0.000 1.452 194 H HN 0.836 nan 8.280 nan 0.000 0.619 195 N N -0.458 118.222 118.700 -0.033 0.000 2.989 195 N HA -0.181 4.561 4.740 0.004 0.000 0.247 195 N C -1.092 174.347 175.510 -0.118 0.000 1.119 195 N CA 0.340 53.306 53.050 -0.141 0.000 0.755 195 N CB -0.729 37.547 38.487 -0.351 0.000 1.100 195 N HN 0.649 nan 8.380 nan 0.000 0.550 196 R N 1.214 121.675 120.500 -0.065 0.000 2.399 196 R HA 0.185 4.527 4.340 0.004 0.000 0.324 196 R C 0.677 176.903 176.300 -0.124 0.000 1.030 196 R CA 0.300 56.360 56.100 -0.066 0.000 0.984 196 R CB 0.396 30.703 30.300 0.013 0.000 0.961 196 R HN 0.122 nan 8.270 nan 0.000 0.433 197 R N 1.943 122.316 120.500 -0.212 0.000 2.674 197 R HA 0.407 4.749 4.340 0.004 0.000 0.266 197 R C -0.600 175.544 176.300 -0.260 0.000 1.016 197 R CA -1.157 54.791 56.100 -0.253 0.000 1.062 197 R CB 0.978 31.074 30.300 -0.341 0.000 1.142 197 R HN 0.338 nan 8.270 nan 0.000 0.517 198 L N 2.519 123.602 121.223 -0.233 0.000 2.265 198 L HA 0.439 4.781 4.340 0.004 0.000 0.289 198 L C -1.512 175.245 176.870 -0.189 0.000 1.033 198 L CA -0.036 54.679 54.840 -0.208 0.000 0.814 198 L CB 0.512 42.481 42.059 -0.151 0.000 1.203 198 L HN 0.443 nan 8.230 nan 0.000 0.423 199 L N 3.274 124.377 121.223 -0.200 0.000 2.277 199 L HA 0.655 4.998 4.340 0.004 0.000 0.254 199 L C -1.252 175.647 176.870 0.048 0.000 1.044 199 L CA -0.547 54.242 54.840 -0.086 0.000 0.842 199 L CB 1.567 43.575 42.059 -0.085 0.000 1.422 199 L HN 0.477 nan 8.230 nan 0.000 0.422 200 W N -1.287 120.164 121.300 0.252 0.000 2.516 200 W HA 0.558 5.220 4.660 0.004 0.000 0.343 200 W C -0.366 176.398 176.519 0.408 0.000 1.094 200 W CA -0.530 56.976 57.345 0.269 0.000 1.250 200 W CB 0.286 29.820 29.460 0.124 0.000 1.308 200 W HN 0.334 nan 8.180 nan 0.000 0.588 201 H N 0.428 119.830 119.070 0.553 0.000 2.645 201 H HA 0.478 5.036 4.556 0.004 0.000 0.257 201 H C 0.274 175.720 175.328 0.197 0.000 1.269 201 H CA -0.558 55.650 56.048 0.266 0.000 1.409 201 H CB 0.062 29.914 29.762 0.150 0.000 1.434 201 H HN 0.640 nan 8.280 nan 0.000 0.505 202 G N 2.480 111.191 108.800 -0.148 0.000 2.365 202 G HA2 0.405 4.367 3.960 0.004 0.000 0.249 202 G HA3 0.405 4.367 3.960 0.004 0.000 0.249 202 G C -0.520 174.243 174.900 -0.228 0.000 1.288 202 G CA 0.116 45.163 45.100 -0.087 0.000 0.887 202 G HN 0.597 nan 8.290 nan 0.000 0.524 203 S N 0.747 116.424 115.700 -0.038 0.000 2.655 203 S HA 0.709 5.182 4.470 0.004 0.000 0.266 203 S C -0.873 173.768 174.600 0.068 0.000 1.149 203 S CA -0.927 57.196 58.200 -0.128 0.000 0.818 203 S CB 1.134 64.103 63.200 -0.385 0.000 1.130 203 S HN 1.015 nan 8.310 nan 0.000 0.476 204 R N -0.246 120.253 120.500 -0.002 0.000 2.807 204 R HA 0.575 4.917 4.340 0.004 0.000 0.276 204 R C 0.812 177.258 176.300 0.245 0.000 0.979 204 R CA -0.341 55.852 56.100 0.154 0.000 0.928 204 R CB 0.703 31.075 30.300 0.120 0.000 1.191 204 R HN 0.659 nan 8.270 nan 0.000 0.471 205 T N -2.344 112.382 114.554 0.287 0.000 3.035 205 T HA -0.117 4.235 4.350 0.004 0.000 0.268 205 T C 1.356 176.196 174.700 0.232 0.000 1.109 205 T CA 1.566 63.869 62.100 0.340 0.000 1.119 205 T CB -0.494 68.499 68.868 0.209 0.000 0.900 205 T HN 0.736 nan 8.240 nan 0.000 0.503 206 T N 0.430 115.076 114.554 0.152 0.000 3.035 206 T HA 0.019 4.371 4.350 0.004 0.000 0.268 206 T C 1.841 176.572 174.700 0.052 0.000 1.109 206 T CA 0.628 62.786 62.100 0.096 0.000 1.119 206 T CB -0.334 68.585 68.868 0.085 0.000 0.900 206 T HN 0.315 nan 8.240 nan 0.000 0.503 207 N N 1.168 119.888 118.700 0.033 0.000 2.132 207 N HA 0.131 4.873 4.740 0.004 0.000 0.187 207 N C 1.450 176.906 175.510 -0.090 0.000 1.038 207 N CA 0.633 53.638 53.050 -0.075 0.000 0.846 207 N CB -0.776 37.608 38.487 -0.171 0.000 1.012 207 N HN 0.373 nan 8.380 nan 0.000 0.429 208 F N 1.675 121.642 119.950 0.030 0.000 2.085 208 F HA -0.373 4.156 4.527 0.003 0.000 0.293 208 F C 2.329 178.147 175.800 0.031 0.000 1.062 208 F CA 1.583 59.602 58.000 0.032 0.000 1.267 208 F CB -0.413 38.610 39.000 0.037 0.000 1.001 208 F HN 0.110 nan 8.300 nan 0.000 0.492 209 A N -0.190 122.740 122.820 0.183 0.000 1.930 209 A HA -0.046 4.276 4.320 0.004 0.000 0.217 209 A C 2.450 180.026 177.584 -0.013 0.000 1.175 209 A CA 1.709 53.781 52.037 0.059 0.000 0.627 209 A CB -1.463 17.344 19.000 -0.321 0.000 0.815 209 A HN 0.437 nan 8.150 nan 0.000 0.443 210 G N 0.001 108.769 108.800 -0.053 0.000 2.430 210 G HA2 -0.056 3.907 3.960 0.004 0.000 0.216 210 G HA3 -0.056 3.907 3.960 0.004 0.000 0.216 210 G C 1.460 176.334 174.900 -0.042 0.000 1.146 210 G CA 0.930 45.997 45.100 -0.055 0.000 0.793 210 G HN 0.504 nan 8.290 nan 0.000 0.537 211 I N 0.670 121.205 120.570 -0.059 0.000 2.226 211 I HA -0.109 4.063 4.170 0.004 0.000 0.245 211 I C 2.164 178.297 176.117 0.027 0.000 1.100 211 I CA 0.853 62.117 61.300 -0.061 0.000 1.374 211 I CB -0.280 37.614 38.000 -0.178 0.000 1.057 211 I HN 0.070 nan 8.210 nan 0.000 0.413 212 L N 0.673 121.959 121.223 0.105 0.000 2.610 212 L HA 0.007 4.349 4.340 0.004 0.000 0.232 212 L C 2.276 179.176 176.870 0.049 0.000 1.149 212 L CA 0.472 55.368 54.840 0.093 0.000 0.872 212 L CB -0.669 41.470 42.059 0.133 0.000 0.992 212 L HN 0.321 nan 8.230 nan 0.000 0.447 213 S N -0.541 115.175 115.700 0.026 0.000 2.475 213 S HA -0.048 4.424 4.470 0.004 0.000 0.224 213 S C 1.451 176.047 174.600 -0.008 0.000 1.042 213 S CA -0.088 58.116 58.200 0.006 0.000 0.935 213 S CB 0.115 63.312 63.200 -0.006 0.000 0.801 213 S HN 0.564 nan 8.310 nan 0.000 0.509 214 Q N 1.046 120.836 119.800 -0.017 0.000 2.023 214 Q HA 0.350 4.692 4.340 0.004 0.000 0.221 214 Q C 0.541 176.517 176.000 -0.040 0.000 0.806 214 Q CA 0.056 55.844 55.803 -0.025 0.000 1.052 214 Q CB -0.161 28.562 28.738 -0.024 0.000 1.229 214 Q HN 0.588 nan 8.270 nan 0.000 0.440 215 G N 2.192 110.969 108.800 -0.039 0.000 3.044 215 G HA2 -0.270 3.692 3.960 0.004 0.000 0.648 215 G HA3 -0.270 3.692 3.960 0.004 0.000 0.648 215 G C -0.036 174.799 174.900 -0.108 0.000 1.620 215 G CA -0.206 44.858 45.100 -0.060 0.000 1.109 215 G HN 0.447 nan 8.290 nan 0.000 0.587 216 L N 0.860 121.987 121.223 -0.160 0.000 2.927 216 L HA -0.103 4.239 4.340 0.004 0.000 0.292 216 L C 1.483 178.239 176.870 -0.190 0.000 1.088 216 L CA 0.961 55.647 54.840 -0.257 0.000 0.969 216 L CB -0.508 41.313 42.059 -0.397 0.000 1.399 216 L HN 0.668 nan 8.230 nan 0.000 0.458 217 R N 3.905 124.306 120.500 -0.165 0.000 3.006 217 R HA 0.740 5.082 4.340 0.004 0.000 0.235 217 R C -0.408 175.808 176.300 -0.140 0.000 1.362 217 R CA -0.839 55.183 56.100 -0.129 0.000 1.067 217 R CB 1.627 31.873 30.300 -0.090 0.000 1.396 217 R HN 0.509 nan 8.270 nan 0.000 0.504 218 I N -0.362 120.138 120.570 -0.117 0.000 2.646 218 I HA 0.529 4.701 4.170 0.004 0.000 0.299 218 I C -0.072 175.965 176.117 -0.133 0.000 1.036 218 I CA -1.228 59.989 61.300 -0.138 0.000 1.074 218 I CB 1.556 39.481 38.000 -0.124 0.000 1.258 218 I HN 0.682 nan 8.210 nan 0.000 0.430 219 A N 5.797 128.496 122.820 -0.201 0.000 2.632 219 A HA 0.246 4.568 4.320 0.004 0.000 0.229 219 A C -2.180 175.303 177.584 -0.169 0.000 1.047 219 A CA -0.094 51.819 52.037 -0.207 0.000 0.754 219 A CB -1.165 17.709 19.000 -0.211 0.000 0.969 219 A HN 0.681 nan 8.150 nan 0.000 0.509 220 P HA 0.191 nan 4.420 nan 0.000 0.274 220 P C -2.017 175.223 177.300 -0.100 0.000 1.260 220 P CA -1.251 61.786 63.100 -0.105 0.000 0.793 220 P CB -0.245 31.433 31.700 -0.037 0.000 1.048 221 P HA -0.154 nan 4.420 nan 0.000 0.215 221 P C 1.212 178.501 177.300 -0.019 0.000 1.157 221 P CA 1.426 64.516 63.100 -0.016 0.000 0.863 221 P CB -0.172 31.531 31.700 0.005 0.000 0.787 222 E N 0.423 120.620 120.200 -0.004 0.000 2.217 222 E HA -0.216 4.136 4.350 0.004 0.000 0.219 222 E C 1.098 177.680 176.600 -0.030 0.000 1.070 222 E CA 1.546 57.955 56.400 0.014 0.000 0.889 222 E CB -1.438 28.314 29.700 0.087 0.000 0.768 222 E HN 0.267 nan 8.360 nan 0.000 0.465 223 A N 1.517 124.188 122.820 -0.249 0.000 2.466 223 A HA 0.261 4.583 4.320 0.004 0.000 0.238 223 A C -2.230 175.303 177.584 -0.085 0.000 1.074 223 A CA -1.088 50.757 52.037 -0.320 0.000 0.774 223 A CB -0.139 18.375 19.000 -0.810 0.000 1.015 223 A HN -0.048 nan 8.150 nan 0.000 0.498 224 P HA 0.239 nan 4.420 nan 0.000 0.286 224 P C 0.886 178.142 177.300 -0.074 0.000 1.269 224 P CA -0.340 62.708 63.100 -0.087 0.000 0.787 224 P CB 0.953 32.573 31.700 -0.134 0.000 0.920 225 V N 2.756 122.695 119.914 0.041 0.000 2.453 225 V HA -0.252 3.870 4.120 0.004 0.000 0.252 225 V C 1.966 178.129 176.094 0.115 0.000 1.068 225 V CA 2.695 65.089 62.300 0.157 0.000 1.070 225 V CB -1.915 30.023 31.823 0.191 0.000 0.664 225 V HN 0.575 nan 8.190 nan 0.000 0.461 226 T N -0.385 114.107 114.554 -0.103 0.000 3.072 226 T HA 0.061 4.414 4.350 0.004 0.000 0.266 226 T C 1.262 175.763 174.700 -0.331 0.000 1.127 226 T CA 1.019 62.877 62.100 -0.404 0.000 1.107 226 T CB -0.142 68.473 68.868 -0.421 0.000 0.910 226 T HN 0.581 nan 8.240 nan 0.000 0.513 227 G N 0.682 109.270 108.800 -0.354 0.000 4.873 227 G HA2 0.564 4.526 3.960 0.004 0.000 0.314 227 G HA3 0.564 4.526 3.960 0.004 0.000 0.314 227 G C -0.961 173.375 174.900 -0.939 0.000 1.426 227 G CA -0.577 44.237 45.100 -0.476 0.000 1.136 227 G HN 0.475 nan 8.290 nan 0.000 0.589 228 Y N -0.953 119.407 120.300 0.099 0.000 2.465 228 Y HA 0.172 4.725 4.550 0.004 0.000 0.323 228 Y C 0.959 176.940 175.900 0.136 0.000 1.191 228 Y CA -1.158 56.976 58.100 0.057 0.000 1.082 228 Y CB 1.855 40.367 38.460 0.086 0.000 1.334 228 Y HN 0.147 nan 8.280 nan 0.000 0.449 229 M N 1.493 121.164 119.600 0.118 0.000 2.195 229 M HA -0.062 4.421 4.480 0.004 0.000 0.260 229 M C -0.805 175.195 176.300 -0.500 0.000 1.066 229 M CA 2.229 57.399 55.300 -0.216 0.000 1.089 229 M CB 0.132 32.485 32.600 -0.410 0.000 1.377 229 M HN 0.532 nan 8.290 nan 0.000 0.411 230 F N 0.455 120.564 119.950 0.264 0.000 2.872 230 F HA 0.479 5.008 4.527 0.003 0.000 0.365 230 F C 0.846 176.877 175.800 0.386 0.000 1.296 230 F CA -0.609 57.517 58.000 0.209 0.000 1.199 230 F CB -0.145 38.988 39.000 0.222 0.000 1.687 230 F HN 0.275 nan 8.300 nan 0.000 0.604 231 G N 2.482 111.569 108.800 0.479 0.000 2.505 231 G HA2 -0.311 3.651 3.960 0.004 0.000 0.542 231 G HA3 -0.311 3.651 3.960 0.004 0.000 0.542 231 G C 0.197 175.467 174.900 0.616 0.000 1.383 231 G CA 0.006 45.442 45.100 0.560 0.000 0.915 231 G HN 0.554 nan 8.290 nan 0.000 0.515 232 K N 0.954 121.640 120.400 0.476 0.000 2.655 232 K HA 0.515 4.837 4.320 0.004 0.000 0.213 232 K C 0.715 177.314 176.600 -0.001 0.000 1.126 232 K CA 0.042 56.454 56.287 0.208 0.000 1.076 232 K CB 0.913 33.470 32.500 0.094 0.000 1.644 232 K HN 0.674 nan 8.250 nan 0.000 0.523 233 G N 1.223 109.879 108.800 -0.240 0.000 2.849 233 G HA2 0.527 4.489 3.960 0.004 0.000 0.174 233 G HA3 0.527 4.489 3.960 0.004 0.000 0.174 233 G C -0.161 174.562 174.900 -0.296 0.000 1.370 233 G CA -0.849 43.937 45.100 -0.524 0.000 1.040 233 G HN 0.255 nan 8.290 nan 0.000 0.582 234 I N -0.520 119.828 120.570 -0.371 0.000 2.525 234 I HA 0.411 4.583 4.170 0.004 0.000 0.301 234 I C -1.295 174.581 176.117 -0.402 0.000 0.992 234 I CA -0.667 60.446 61.300 -0.313 0.000 1.162 234 I CB 1.847 39.642 38.000 -0.342 0.000 1.332 234 I HN 0.228 nan 8.210 nan 0.000 0.458 235 Y N 3.621 123.635 120.300 -0.477 0.000 2.429 235 Y HA 0.638 5.190 4.550 0.003 0.000 0.342 235 Y C -0.635 175.088 175.900 -0.295 0.000 1.004 235 Y CA -0.542 57.443 58.100 -0.191 0.000 1.075 235 Y CB 1.913 40.309 38.460 -0.106 0.000 1.214 235 Y HN 0.302 nan 8.280 nan 0.000 0.455 236 F N 0.723 120.839 119.950 0.276 0.000 2.645 236 F HA 0.814 5.342 4.527 0.003 0.000 0.310 236 F C -0.223 175.804 175.800 0.379 0.000 1.102 236 F CA -0.924 57.267 58.000 0.319 0.000 0.952 236 F CB 1.913 41.067 39.000 0.257 0.000 1.326 236 F HN 0.523 nan 8.300 nan 0.000 0.456 237 A N 0.289 123.473 122.820 0.607 0.000 2.524 237 A HA 0.600 4.922 4.320 0.004 0.000 0.286 237 A C -1.118 176.825 177.584 0.600 0.000 1.203 237 A CA -0.539 51.861 52.037 0.606 0.000 0.736 237 A CB 1.082 20.339 19.000 0.430 0.000 1.322 237 A HN 0.727 nan 8.150 nan 0.000 0.424 238 D N -0.320 120.437 120.400 0.595 0.000 2.587 238 D HA 0.286 4.928 4.640 0.004 0.000 0.233 238 D C -0.297 176.248 176.300 0.408 0.000 1.213 238 D CA 0.013 54.324 54.000 0.518 0.000 0.827 238 D CB -0.060 41.033 40.800 0.488 0.000 1.006 238 D HN 0.145 nan 8.370 nan 0.000 0.490 239 M N 0.417 120.218 119.600 0.335 0.000 2.456 239 M HA 0.221 4.703 4.480 0.004 0.000 0.324 239 M C 0.961 177.277 176.300 0.026 0.000 1.124 239 M CA -1.091 54.295 55.300 0.144 0.000 0.959 239 M CB 1.914 34.471 32.600 -0.071 0.000 1.692 239 M HN -0.126 nan 8.290 nan 0.000 0.444 240 V N 2.732 122.530 119.914 -0.194 0.000 2.231 240 V HA -0.190 3.932 4.120 0.004 0.000 0.240 240 V C 1.990 177.896 176.094 -0.313 0.000 1.039 240 V CA 2.770 64.620 62.300 -0.751 0.000 0.998 240 V CB -0.141 30.949 31.823 -1.222 0.000 0.639 240 V HN 1.141 nan 8.190 nan 0.000 0.451 241 S N 0.649 116.278 115.700 -0.119 0.000 2.426 241 S HA -0.527 3.945 4.470 0.004 0.000 0.332 241 S C 1.907 176.696 174.600 0.316 0.000 1.213 241 S CA 2.861 61.045 58.200 -0.026 0.000 1.436 241 S CB -1.444 61.338 63.200 -0.697 0.000 1.351 241 S HN 0.567 nan 8.310 nan 0.000 0.474 242 K N 0.970 121.603 120.400 0.389 0.000 2.189 242 K HA -0.038 4.284 4.320 0.004 0.000 0.207 242 K C 2.394 179.204 176.600 0.351 0.000 1.046 242 K CA 1.705 58.225 56.287 0.389 0.000 0.928 242 K CB -0.795 31.954 32.500 0.415 0.000 0.720 242 K HN 0.509 nan 8.250 nan 0.000 0.458 243 S N -1.741 114.086 115.700 0.211 0.000 2.501 243 S HA 0.199 4.671 4.470 0.004 0.000 0.220 243 S C 1.511 176.219 174.600 0.179 0.000 0.997 243 S CA 0.557 58.848 58.200 0.152 0.000 0.919 243 S CB 0.030 63.309 63.200 0.132 0.000 0.778 243 S HN 0.437 nan 8.310 nan 0.000 0.523 244 A N 2.038 124.968 122.820 0.183 0.000 1.943 244 A HA 0.061 4.384 4.320 0.004 0.000 0.213 244 A C 1.729 179.368 177.584 0.092 0.000 1.181 244 A CA 0.810 52.937 52.037 0.149 0.000 0.653 244 A CB -0.571 18.550 19.000 0.203 0.000 0.833 244 A HN 0.530 nan 8.150 nan 0.000 0.451 245 N N 0.339 119.149 118.700 0.183 0.000 2.144 245 N HA -0.251 4.491 4.740 0.004 0.000 0.195 245 N C 0.849 176.157 175.510 -0.337 0.000 1.006 245 N CA 1.991 55.027 53.050 -0.023 0.000 0.880 245 N CB -1.011 37.427 38.487 -0.083 0.000 1.018 245 N HN 0.733 nan 8.380 nan 0.000 0.443 246 Y N -0.333 119.770 120.300 -0.329 0.000 2.542 246 Y HA 0.074 4.627 4.550 0.004 0.000 0.326 246 Y C 1.620 177.096 175.900 -0.708 0.000 1.218 246 Y CA -0.416 57.304 58.100 -0.633 0.000 1.277 246 Y CB -0.449 37.853 38.460 -0.263 0.000 1.064 246 Y HN 0.095 nan 8.280 nan 0.000 0.499 247 C N -1.894 117.136 119.300 -0.449 0.000 2.674 247 C HA 0.086 4.549 4.460 0.004 0.000 0.276 247 C C 0.461 175.247 174.990 -0.339 0.000 1.300 247 C CA 0.267 59.114 59.018 -0.286 0.000 1.732 247 C CB -1.070 26.571 27.740 -0.164 0.000 2.076 247 C HN 0.771 nan 8.230 nan 0.000 0.548 248 H N 1.070 120.059 119.070 -0.134 0.000 2.889 248 H HA -0.125 4.433 4.556 0.004 0.000 0.324 248 H C 0.248 175.484 175.328 -0.153 0.000 1.274 248 H CA 0.290 56.262 56.048 -0.127 0.000 1.176 248 H CB -1.681 28.036 29.762 -0.074 0.000 1.479 248 H HN 0.579 nan 8.280 nan 0.000 0.438 249 T N -2.237 112.219 114.554 -0.164 0.000 2.934 249 T HA 0.716 5.068 4.350 0.004 0.000 0.283 249 T C 0.392 175.064 174.700 -0.046 0.000 1.005 249 T CA -0.222 61.824 62.100 -0.090 0.000 1.041 249 T CB 2.733 71.487 68.868 -0.189 0.000 1.042 249 T HN 0.329 nan 8.240 nan 0.000 0.505 250 S N 0.471 116.162 115.700 -0.015 0.000 2.588 250 S HA 0.208 4.680 4.470 0.004 0.000 0.269 250 S C -0.726 173.873 174.600 -0.001 0.000 1.157 250 S CA -0.875 57.185 58.200 -0.233 0.000 0.824 250 S CB 1.338 64.402 63.200 -0.227 0.000 1.126 250 S HN 0.835 nan 8.310 nan 0.000 0.464 251 Q N 1.639 121.427 119.800 -0.021 0.000 1.923 251 Q HA 0.217 4.559 4.340 0.004 0.000 0.107 251 Q C 0.515 176.582 176.000 0.111 0.000 0.778 251 Q CA 0.731 56.638 55.803 0.174 0.000 1.039 251 Q CB -1.494 27.340 28.738 0.161 0.000 1.508 251 Q HN 1.231 nan 8.270 nan 0.000 0.323 252 G N 1.783 110.647 108.800 0.105 0.000 2.145 252 G HA2 0.028 3.990 3.960 0.004 0.000 0.174 252 G HA3 0.028 3.990 3.960 0.004 0.000 0.174 252 G C -0.923 174.010 174.900 0.054 0.000 1.726 252 G CA -0.640 44.503 45.100 0.071 0.000 1.080 252 G HN 0.379 nan 8.290 nan 0.000 0.606 253 D N 2.490 122.928 120.400 0.064 0.000 3.323 253 D HA -0.141 4.501 4.640 0.004 0.000 0.198 253 D C -1.454 174.921 176.300 0.125 0.000 1.187 253 D CA 1.129 55.178 54.000 0.081 0.000 0.932 253 D CB 0.523 41.358 40.800 0.058 0.000 0.814 253 D HN 0.362 nan 8.370 nan 0.000 0.397 254 P HA 0.231 nan 4.420 nan 0.000 0.300 254 P C 0.334 177.791 177.300 0.261 0.000 1.349 254 P CA -0.384 62.888 63.100 0.286 0.000 1.054 254 P CB 0.327 32.292 31.700 0.443 0.000 1.548 255 I N 1.181 121.856 120.570 0.175 0.000 2.436 255 I HA 0.247 4.419 4.170 0.004 0.000 0.289 255 I C 1.296 177.518 176.117 0.174 0.000 1.083 255 I CA -0.072 61.330 61.300 0.170 0.000 1.372 255 I CB 0.302 38.360 38.000 0.096 0.000 1.408 255 I HN -0.110 nan 8.210 nan 0.000 0.516 256 G N 7.163 116.146 108.800 0.304 0.000 2.599 256 G HA2 0.570 4.532 3.960 0.004 0.000 0.264 256 G HA3 0.570 4.532 3.960 0.004 0.000 0.264 256 G C -0.454 174.500 174.900 0.090 0.000 1.200 256 G CA -0.564 44.699 45.100 0.273 0.000 0.896 256 G HN 0.543 nan 8.290 nan 0.000 0.536 257 L N 0.023 121.245 121.223 -0.001 0.000 2.422 257 L HA 0.605 4.947 4.340 0.004 0.000 0.264 257 L C -0.824 175.951 176.870 -0.158 0.000 0.984 257 L CA -0.711 53.955 54.840 -0.289 0.000 0.819 257 L CB 2.508 44.042 42.059 -0.875 0.000 1.330 257 L HN 0.452 nan 8.230 nan 0.000 0.410 258 I N 3.370 123.865 120.570 -0.124 0.000 2.586 258 I HA 0.277 4.449 4.170 0.004 0.000 0.281 258 I C -0.656 175.673 176.117 0.354 0.000 1.145 258 I CA -0.375 61.075 61.300 0.250 0.000 1.073 258 I CB 1.131 39.237 38.000 0.177 0.000 1.238 258 I HN 0.519 nan 8.210 nan 0.000 0.461 259 L N 6.335 127.882 121.223 0.541 0.000 2.483 259 L HA 0.185 4.527 4.340 0.004 0.000 0.277 259 L C -0.475 176.696 176.870 0.502 0.000 1.248 259 L CA 0.257 55.374 54.840 0.463 0.000 0.825 259 L CB 0.124 42.462 42.059 0.465 0.000 1.096 259 L HN 0.477 nan 8.230 nan 0.000 0.512 260 L N 0.355 121.811 121.223 0.389 0.000 2.362 260 L HA 0.716 5.058 4.340 0.004 0.000 0.271 260 L C 0.168 177.152 176.870 0.190 0.000 1.002 260 L CA -0.226 54.774 54.840 0.268 0.000 0.818 260 L CB 1.977 44.126 42.059 0.149 0.000 1.298 260 L HN 0.647 nan 8.230 nan 0.000 0.420 261 G N 0.771 109.616 108.800 0.075 0.000 2.544 261 G HA2 0.426 4.388 3.960 0.004 0.000 0.313 261 G HA3 0.426 4.388 3.960 0.004 0.000 0.313 261 G C -1.305 173.457 174.900 -0.229 0.000 1.316 261 G CA -0.319 44.738 45.100 -0.073 0.000 0.944 261 G HN 0.560 nan 8.290 nan 0.000 0.489 262 E N 1.537 121.588 120.200 -0.248 0.000 2.194 262 E HA 0.377 4.730 4.350 0.004 0.000 0.284 262 E C -0.763 175.624 176.600 -0.355 0.000 1.035 262 E CA -0.493 55.758 56.400 -0.248 0.000 0.836 262 E CB 1.579 31.172 29.700 -0.177 0.000 1.070 262 E HN 0.306 nan 8.360 nan 0.000 0.401 263 V N 3.766 123.480 119.914 -0.334 0.000 2.487 263 V HA 0.607 4.729 4.120 0.004 0.000 0.298 263 V C -0.376 175.661 176.094 -0.095 0.000 1.028 263 V CA -0.444 61.682 62.300 -0.291 0.000 0.860 263 V CB 1.380 32.849 31.823 -0.590 0.000 0.991 263 V HN 0.787 nan 8.190 nan 0.000 0.427 264 A N 6.752 129.635 122.820 0.106 0.000 2.899 264 A HA 0.331 4.653 4.320 0.004 0.000 0.287 264 A C 0.996 178.603 177.584 0.039 0.000 1.715 264 A CA 0.003 52.110 52.037 0.117 0.000 1.393 264 A CB -0.540 18.622 19.000 0.270 0.000 1.070 264 A HN 1.039 nan 8.150 nan 0.000 0.587 265 L N 2.073 123.263 121.223 -0.054 0.000 2.093 265 L HA 0.026 4.368 4.340 0.004 0.000 0.208 265 L C 2.172 179.001 176.870 -0.067 0.000 1.085 265 L CA 1.106 55.917 54.840 -0.048 0.000 0.755 265 L CB -0.786 41.214 42.059 -0.098 0.000 0.904 265 L HN 0.943 nan 8.230 nan 0.000 0.435 266 G N 0.483 109.133 108.800 -0.249 0.000 2.591 266 G HA2 -0.401 3.561 3.960 0.004 0.000 0.298 266 G HA3 -0.401 3.561 3.960 0.004 0.000 0.298 266 G C 0.088 174.590 174.900 -0.664 0.000 1.195 266 G CA 0.337 45.093 45.100 -0.573 0.000 0.989 266 G HN 0.453 nan 8.290 nan 0.000 0.551 267 N N 0.720 119.362 118.700 -0.097 0.000 2.425 267 N HA 0.487 5.229 4.740 0.004 0.000 0.268 267 N C -0.090 175.527 175.510 0.178 0.000 0.991 267 N CA -0.357 52.775 53.050 0.136 0.000 0.931 267 N CB 0.409 39.127 38.487 0.385 0.000 1.130 267 N HN 0.488 nan 8.380 nan 0.000 0.493 268 M N 3.269 122.940 119.600 0.119 0.000 2.188 268 M HA 0.154 4.636 4.480 0.004 0.000 0.357 268 M C -0.908 175.514 176.300 0.203 0.000 1.204 268 M CA -0.725 54.656 55.300 0.135 0.000 1.095 268 M CB 1.028 33.693 32.600 0.108 0.000 1.604 268 M HN 0.483 nan 8.290 nan 0.000 0.464 269 Y N 2.936 123.236 120.300 0.000 0.000 2.383 269 Y HA 0.177 4.730 4.550 0.004 0.000 0.344 269 Y C -0.130 175.722 175.900 -0.081 0.000 0.986 269 Y CA -0.732 57.348 58.100 -0.035 0.000 1.175 269 Y CB 0.572 39.004 38.460 -0.048 0.000 1.152 269 Y HN 0.593 nan 8.280 nan 0.000 0.511 270 E N 7.230 127.411 120.200 -0.032 0.000 2.122 270 E HA 0.165 4.517 4.350 0.004 0.000 0.288 270 E C -0.572 175.877 176.600 -0.251 0.000 1.260 270 E CA -0.163 56.155 56.400 -0.137 0.000 1.344 270 E CB 0.090 29.767 29.700 -0.039 0.000 1.337 270 E HN 0.589 nan 8.360 nan 0.000 0.484 271 L N 1.351 122.368 121.223 -0.343 0.000 2.439 271 L HA 0.094 4.437 4.340 0.004 0.000 0.269 271 L C 1.343 178.150 176.870 -0.105 0.000 1.179 271 L CA 0.262 54.950 54.840 -0.253 0.000 0.828 271 L CB 0.616 42.560 42.059 -0.190 0.000 1.106 271 L HN 0.220 nan 8.230 nan 0.000 0.467 272 K N 1.870 122.211 120.400 -0.099 0.000 2.358 272 K HA 0.255 4.577 4.320 0.004 0.000 0.197 272 K C -0.244 175.948 176.600 -0.679 0.000 1.025 272 K CA 0.035 56.151 56.287 -0.285 0.000 1.104 272 K CB 0.346 32.652 32.500 -0.323 0.000 0.855 272 K HN 0.569 nan 8.250 nan 0.000 0.531 273 H N -1.288 117.847 119.070 0.109 0.000 2.883 273 H HA 0.269 4.827 4.556 0.004 0.000 0.277 273 H C -0.763 174.573 175.328 0.014 0.000 1.451 273 H CA -1.081 55.000 56.048 0.055 0.000 1.157 273 H CB 0.634 30.397 29.762 0.002 0.000 1.851 273 H HN 0.032 nan 8.280 nan 0.000 0.566 274 A N 0.615 123.442 122.820 0.012 0.000 2.521 274 A HA 0.340 4.662 4.320 0.004 0.000 0.237 274 A C -0.120 177.401 177.584 -0.105 0.000 1.087 274 A CA 0.528 52.408 52.037 -0.261 0.000 0.777 274 A CB 0.014 18.859 19.000 -0.258 0.000 1.035 274 A HN 0.499 nan 8.150 nan 0.000 0.510 275 S N 0.752 116.289 115.700 -0.271 0.000 2.325 275 S HA 0.210 4.682 4.470 0.004 0.000 0.228 275 S C -1.198 173.286 174.600 -0.193 0.000 0.942 275 S CA -0.585 57.593 58.200 -0.037 0.000 1.070 275 S CB 0.203 63.572 63.200 0.282 0.000 1.232 275 S HN 0.667 nan 8.310 nan 0.000 0.405 276 H N 3.663 122.836 119.070 0.172 0.000 3.109 276 H HA 0.351 4.909 4.556 0.003 0.000 0.266 276 H C 0.276 175.705 175.328 0.169 0.000 1.334 276 H CA 0.092 56.246 56.048 0.175 0.000 1.456 276 H CB -0.372 29.450 29.762 0.100 0.000 1.587 276 H HN 0.509 nan 8.280 nan 0.000 0.500 277 I N -1.106 119.603 120.570 0.233 0.000 3.264 277 I HA 0.423 4.596 4.170 0.004 0.000 0.309 277 I C 0.920 177.103 176.117 0.111 0.000 1.099 277 I CA -0.889 60.487 61.300 0.127 0.000 0.989 277 I CB 1.718 39.726 38.000 0.013 0.000 1.250 277 I HN 0.196 nan 8.210 nan 0.000 0.478 278 S N 0.173 115.866 115.700 -0.012 0.000 3.066 278 S HA 0.300 4.772 4.470 0.004 0.000 0.235 278 S C 0.246 174.808 174.600 -0.063 0.000 0.995 278 S CA -0.126 58.090 58.200 0.026 0.000 0.835 278 S CB -0.550 62.675 63.200 0.042 0.000 0.814 278 S HN 0.719 nan 8.310 nan 0.000 0.594 279 K N 1.339 121.659 120.400 -0.133 0.000 2.164 279 K HA 0.653 4.975 4.320 0.004 0.000 0.258 279 K C -0.767 175.644 176.600 -0.314 0.000 0.951 279 K CA -0.882 55.285 56.287 -0.200 0.000 0.844 279 K CB 0.762 33.200 32.500 -0.104 0.000 1.099 279 K HN -0.046 nan 8.250 nan 0.000 0.435 280 L N 2.876 123.848 121.223 -0.418 0.000 2.474 280 L HA 0.313 4.656 4.340 0.004 0.000 0.259 280 L C -1.876 174.823 176.870 -0.285 0.000 1.232 280 L CA -2.071 52.538 54.840 -0.386 0.000 0.821 280 L CB -0.649 41.188 42.059 -0.369 0.000 1.108 280 L HN 0.807 nan 8.230 nan 0.000 0.495 281 P HA 0.103 nan 4.420 nan 0.000 0.280 281 P C -0.906 176.250 177.300 -0.240 0.000 1.244 281 P CA -0.729 62.221 63.100 -0.250 0.000 0.784 281 P CB 0.513 32.042 31.700 -0.285 0.000 0.913 282 K N 2.200 122.498 120.400 -0.170 0.000 2.475 282 K HA 0.023 4.345 4.320 0.004 0.000 0.259 282 K C 1.539 178.046 176.600 -0.156 0.000 1.029 282 K CA 2.025 58.226 56.287 -0.143 0.000 1.137 282 K CB -0.971 31.478 32.500 -0.085 0.000 0.774 282 K HN 0.869 nan 8.250 nan 0.000 0.475 283 G N 1.885 110.572 108.800 -0.188 0.000 2.284 283 G HA2 -0.245 3.717 3.960 0.004 0.000 0.230 283 G HA3 -0.245 3.717 3.960 0.004 0.000 0.230 283 G C -0.362 174.495 174.900 -0.072 0.000 1.021 283 G CA -0.182 44.876 45.100 -0.070 0.000 0.619 283 G HN 0.425 nan 8.290 nan 0.000 0.510 284 K N 0.523 120.768 120.400 -0.259 0.000 2.206 284 K HA 0.648 4.970 4.320 0.004 0.000 0.264 284 K C -0.037 176.351 176.600 -0.352 0.000 0.967 284 K CA -0.527 55.639 56.287 -0.202 0.000 0.844 284 K CB 1.403 33.705 32.500 -0.329 0.000 1.099 284 K HN 0.446 nan 8.250 nan 0.000 0.441 285 H N -1.283 117.804 119.070 0.028 0.000 2.986 285 H HA 0.114 4.672 4.556 0.003 0.000 0.267 285 H C 0.372 175.776 175.328 0.127 0.000 1.072 285 H CA -0.157 55.943 56.048 0.087 0.000 1.202 285 H CB 0.863 30.688 29.762 0.105 0.000 1.535 285 H HN 0.674 nan 8.280 nan 0.000 0.522 286 S N -0.756 115.069 115.700 0.207 0.000 2.703 286 S HA 0.602 5.074 4.470 0.004 0.000 0.273 286 S C -1.618 173.105 174.600 0.205 0.000 1.178 286 S CA -0.804 57.525 58.200 0.214 0.000 0.838 286 S CB 1.300 64.591 63.200 0.152 0.000 1.178 286 S HN -0.109 nan 8.310 nan 0.000 0.494 287 V N 1.320 121.325 119.914 0.151 0.000 2.577 287 V HA 0.603 4.725 4.120 0.004 0.000 0.303 287 V C -0.532 175.495 176.094 -0.112 0.000 1.042 287 V CA -0.625 61.680 62.300 0.009 0.000 0.872 287 V CB 1.622 33.353 31.823 -0.152 0.000 0.998 287 V HN 0.916 nan 8.190 nan 0.000 0.423 288 K N 2.877 123.202 120.400 -0.125 0.000 2.265 288 K HA 0.642 4.964 4.320 0.004 0.000 0.267 288 K C 0.242 176.616 176.600 -0.376 0.000 0.994 288 K CA -0.368 55.760 56.287 -0.265 0.000 0.860 288 K CB 1.576 33.986 32.500 -0.150 0.000 1.099 288 K HN 0.926 nan 8.250 nan 0.000 0.448 289 G N 4.743 113.253 108.800 -0.483 0.000 2.353 289 G HA2 0.266 4.228 3.960 0.004 0.000 0.284 289 G HA3 0.266 4.228 3.960 0.004 0.000 0.284 289 G C 0.319 175.148 174.900 -0.118 0.000 1.172 289 G CA -0.619 44.347 45.100 -0.224 0.000 0.854 289 G HN 0.562 nan 8.290 nan 0.000 0.485 290 L N 1.189 122.366 121.223 -0.077 0.000 2.348 290 L HA 0.552 4.894 4.340 0.004 0.000 0.200 290 L C 1.199 178.059 176.870 -0.017 0.000 1.154 290 L CA 0.285 55.093 54.840 -0.053 0.000 0.856 290 L CB 0.019 42.042 42.059 -0.059 0.000 1.297 290 L HN 0.682 nan 8.230 nan 0.000 0.550 291 G N -1.164 107.630 108.800 -0.010 0.000 2.519 291 G HA2 0.280 4.242 3.960 0.004 0.000 0.292 291 G HA3 0.280 4.242 3.960 0.004 0.000 0.292 291 G C -0.786 174.126 174.900 0.020 0.000 1.507 291 G CA -0.591 44.520 45.100 0.019 0.000 0.806 291 G HN 0.459 nan 8.290 nan 0.000 0.523 292 K N -0.432 119.972 120.400 0.006 0.000 2.372 292 K HA 0.280 4.602 4.320 0.004 0.000 0.200 292 K C -0.177 176.478 176.600 0.093 0.000 1.022 292 K CA 0.307 56.611 56.287 0.027 0.000 1.125 292 K CB 0.800 33.295 32.500 -0.008 0.000 0.855 292 K HN 0.406 nan 8.250 nan 0.000 0.524 293 T N 1.100 115.757 114.554 0.172 0.000 3.109 293 T HA 0.139 4.492 4.350 0.004 0.000 0.311 293 T C -0.659 174.205 174.700 0.273 0.000 1.011 293 T CA -0.832 61.429 62.100 0.267 0.000 1.026 293 T CB 1.896 71.039 68.868 0.458 0.000 1.047 293 T HN 0.029 nan 8.240 nan 0.000 0.448 294 T N 1.603 116.270 114.554 0.189 0.000 2.829 294 T HA 0.551 4.903 4.350 0.004 0.000 0.282 294 T C -2.842 171.950 174.700 0.154 0.000 0.990 294 T CA -2.562 59.640 62.100 0.170 0.000 1.028 294 T CB 0.897 69.844 68.868 0.131 0.000 0.951 294 T HN 0.112 nan 8.240 nan 0.000 0.460 295 P HA -0.114 nan 4.420 nan 0.000 0.255 295 P C -0.134 177.229 177.300 0.105 0.000 1.132 295 P CA 0.516 63.702 63.100 0.143 0.000 0.766 295 P CB 0.094 31.891 31.700 0.162 0.000 0.715 296 D N 7.162 127.613 120.400 0.085 0.000 2.455 296 D HA -0.056 4.586 4.640 0.004 0.000 0.265 296 D C -1.054 175.276 176.300 0.049 0.000 1.284 296 D CA -1.388 52.650 54.000 0.064 0.000 0.944 296 D CB 0.359 41.191 40.800 0.054 0.000 1.121 296 D HN 0.232 nan 8.370 nan 0.000 0.525 297 P HA -0.137 nan 4.420 nan 0.000 0.218 297 P C 1.449 178.760 177.300 0.018 0.000 1.149 297 P CA 0.541 63.661 63.100 0.033 0.000 0.817 297 P CB 0.157 31.881 31.700 0.039 0.000 0.785 298 S N -0.456 115.257 115.700 0.021 0.000 2.444 298 S HA -0.149 4.323 4.470 0.004 0.000 0.244 298 S C 1.482 176.085 174.600 0.005 0.000 1.025 298 S CA 1.332 59.540 58.200 0.013 0.000 0.995 298 S CB -0.678 62.532 63.200 0.016 0.000 0.781 298 S HN 0.265 nan 8.310 nan 0.000 0.496 299 A N 1.210 124.034 122.820 0.006 0.000 3.106 299 A HA 0.340 4.662 4.320 0.004 0.000 0.306 299 A C 0.009 177.576 177.584 -0.028 0.000 1.192 299 A CA -0.549 51.484 52.037 -0.007 0.000 0.994 299 A CB -0.026 18.974 19.000 -0.001 0.000 1.107 299 A HN 0.258 nan 8.150 nan 0.000 0.585 300 N N 1.369 120.049 118.700 -0.033 0.000 2.438 300 N HA 0.094 4.836 4.740 0.004 0.000 0.267 300 N C -0.167 175.298 175.510 -0.076 0.000 1.222 300 N CA 0.258 53.269 53.050 -0.065 0.000 0.930 300 N CB 0.499 38.953 38.487 -0.055 0.000 1.083 300 N HN 0.470 nan 8.380 nan 0.000 0.476 301 I N 2.256 122.762 120.570 -0.108 0.000 2.818 301 I HA -0.138 4.035 4.170 0.004 0.000 0.285 301 I C 1.405 177.469 176.117 -0.087 0.000 1.160 301 I CA 0.376 61.619 61.300 -0.095 0.000 1.370 301 I CB -0.056 37.873 38.000 -0.117 0.000 1.440 301 I HN 0.361 nan 8.210 nan 0.000 0.555 302 S N 6.994 122.657 115.700 -0.060 0.000 3.077 302 S HA 0.033 4.505 4.470 0.004 0.000 0.244 302 S C 0.489 175.061 174.600 -0.047 0.000 1.013 302 S CA -0.219 57.950 58.200 -0.052 0.000 1.121 302 S CB -0.754 62.425 63.200 -0.035 0.000 0.847 302 S HN 0.473 nan 8.310 nan 0.000 0.514 303 L N 0.870 122.060 121.223 -0.055 0.000 2.418 303 L HA 0.198 4.540 4.340 0.004 0.000 0.274 303 L C -0.174 176.681 176.870 -0.025 0.000 1.135 303 L CA 0.097 54.914 54.840 -0.038 0.000 0.870 303 L CB 0.231 42.267 42.059 -0.037 0.000 1.154 303 L HN 0.191 nan 8.230 nan 0.000 0.462 304 D N 2.819 123.209 120.400 -0.017 0.000 2.946 304 D HA -0.216 4.426 4.640 0.004 0.000 0.202 304 D C 0.994 177.286 176.300 -0.013 0.000 1.068 304 D CA 1.266 55.260 54.000 -0.010 0.000 1.011 304 D CB -1.420 39.380 40.800 0.000 0.000 1.105 304 D HN 1.305 nan 8.370 nan 0.000 0.425 305 G N -1.077 107.711 108.800 -0.019 0.000 2.157 305 G HA2 -0.241 3.721 3.960 0.004 0.000 0.248 305 G HA3 -0.241 3.721 3.960 0.004 0.000 0.248 305 G C 0.160 175.046 174.900 -0.022 0.000 0.979 305 G CA 0.276 45.364 45.100 -0.019 0.000 0.650 305 G HN 0.726 nan 8.290 nan 0.000 0.529 306 V N 1.963 121.859 119.914 -0.029 0.000 2.334 306 V HA 0.364 4.486 4.120 0.004 0.000 0.281 306 V C -0.088 175.959 176.094 -0.079 0.000 1.016 306 V CA -1.357 60.915 62.300 -0.047 0.000 0.832 306 V CB 1.503 33.306 31.823 -0.035 0.000 0.999 306 V HN 0.250 nan 8.190 nan 0.000 0.439 307 D N 3.548 123.893 120.400 -0.092 0.000 2.493 307 D HA 0.168 4.810 4.640 0.004 0.000 0.240 307 D C -0.146 176.038 176.300 -0.194 0.000 1.142 307 D CA 0.420 54.343 54.000 -0.128 0.000 0.872 307 D CB 1.761 42.487 40.800 -0.123 0.000 1.173 307 D HN 0.326 nan 8.370 nan 0.000 0.467 308 V N 4.219 123.989 119.914 -0.240 0.000 2.380 308 V HA 0.193 4.316 4.120 0.004 0.000 0.272 308 V C -2.307 173.460 176.094 -0.544 0.000 1.011 308 V CA -1.470 60.578 62.300 -0.421 0.000 0.826 308 V CB 1.541 33.107 31.823 -0.428 0.000 1.040 308 V HN 0.305 nan 8.190 nan 0.000 0.441 309 P HA 0.182 nan 4.420 nan 0.000 0.235 309 P C 0.514 177.714 177.300 -0.166 0.000 1.765 309 P CA -0.037 62.927 63.100 -0.225 0.000 1.034 309 P CB -0.052 31.626 31.700 -0.037 0.000 1.984 310 L N -0.969 120.124 121.223 -0.216 0.000 2.612 310 L HA 0.274 4.616 4.340 0.004 0.000 0.230 310 L C 1.480 178.405 176.870 0.090 0.000 1.140 310 L CA 0.129 54.953 54.840 -0.027 0.000 0.896 310 L CB -1.036 40.992 42.059 -0.051 0.000 1.065 310 L HN 0.071 nan 8.230 nan 0.000 0.447 311 G N 0.258 109.093 108.800 0.059 0.000 2.469 311 G HA2 0.180 4.142 3.960 0.004 0.000 0.293 311 G HA3 0.180 4.142 3.960 0.004 0.000 0.293 311 G C 0.374 175.334 174.900 0.101 0.000 0.982 311 G CA -0.110 45.032 45.100 0.070 0.000 1.401 311 G HN 0.184 nan 8.290 nan 0.000 0.453 312 T N 1.190 115.804 114.554 0.100 0.000 1.362 312 T HA -0.129 4.223 4.350 0.004 0.000 0.725 312 T C 1.480 176.226 174.700 0.077 0.000 0.987 312 T CA 0.882 63.030 62.100 0.080 0.000 3.843 312 T CB -0.453 68.450 68.868 0.058 0.000 1.959 312 T HN 1.313 nan 8.240 nan 0.000 0.346 313 G N 4.180 113.023 108.800 0.072 0.000 2.420 313 G HA2 0.153 4.115 3.960 0.004 0.000 0.273 313 G HA3 0.153 4.115 3.960 0.004 0.000 0.273 313 G C 0.019 174.971 174.900 0.087 0.000 0.671 313 G CA -0.072 45.072 45.100 0.073 0.000 1.054 313 G HN 0.875 nan 8.290 nan 0.000 0.295 314 I N 1.339 121.970 120.570 0.102 0.000 2.647 314 I HA 0.212 4.384 4.170 0.004 0.000 0.295 314 I C 0.672 176.852 176.117 0.106 0.000 1.078 314 I CA -0.835 60.520 61.300 0.091 0.000 1.048 314 I CB 2.116 40.159 38.000 0.072 0.000 1.239 314 I HN 0.511 nan 8.210 nan 0.000 0.421 315 S N 3.002 118.757 115.700 0.092 0.000 2.566 315 S HA 0.183 4.656 4.470 0.004 0.000 0.280 315 S C 0.161 174.807 174.600 0.078 0.000 1.343 315 S CA -0.270 57.983 58.200 0.088 0.000 1.036 315 S CB 0.360 63.600 63.200 0.066 0.000 0.866 315 S HN 0.690 nan 8.310 nan 0.000 0.526 316 S N 2.269 118.012 115.700 0.073 0.000 2.798 316 S HA 0.639 5.111 4.470 0.004 0.000 0.312 316 S C 0.980 175.608 174.600 0.047 0.000 1.122 316 S CA -0.382 57.855 58.200 0.063 0.000 0.949 316 S CB 0.919 64.158 63.200 0.065 0.000 1.235 316 S HN 0.894 nan 8.310 nan 0.000 0.552 317 G N -0.327 108.498 108.800 0.041 0.000 3.186 317 G HA2 0.323 4.285 3.960 0.004 0.000 0.214 317 G HA3 0.323 4.285 3.960 0.004 0.000 0.214 317 G C -0.098 174.817 174.900 0.025 0.000 1.222 317 G CA -0.075 45.045 45.100 0.032 0.000 0.921 317 G HN 0.671 nan 8.290 nan 0.000 0.504 318 V N 1.625 121.552 119.914 0.023 0.000 2.320 318 V HA 0.189 4.312 4.120 0.004 0.000 0.257 318 V C -0.231 175.868 176.094 0.008 0.000 0.996 318 V CA -1.261 61.046 62.300 0.011 0.000 0.928 318 V CB 0.450 32.273 31.823 0.000 0.000 1.169 318 V HN 0.400 nan 8.190 nan 0.000 0.475 319 N N 2.510 121.219 118.700 0.015 0.000 3.194 319 N HA 0.234 4.977 4.740 0.004 0.000 0.271 319 N C -0.028 175.493 175.510 0.019 0.000 1.308 319 N CA 0.212 53.270 53.050 0.014 0.000 1.042 319 N CB 0.911 39.407 38.487 0.016 0.000 1.310 319 N HN 0.788 nan 8.380 nan 0.000 0.502 320 D N -2.298 118.114 120.400 0.019 0.000 3.042 320 D HA -0.078 4.564 4.640 0.004 0.000 0.512 320 D C -0.344 175.997 176.300 0.068 0.000 0.886 320 D CA -0.219 53.810 54.000 0.048 0.000 1.043 320 D CB -0.594 40.236 40.800 0.050 0.000 1.677 320 D HN 0.209 nan 8.370 nan 0.000 0.301 321 T N -1.322 113.217 114.554 -0.025 0.000 2.881 321 T HA 0.497 4.849 4.350 0.004 0.000 0.278 321 T C 0.903 175.544 174.700 -0.098 0.000 0.982 321 T CA -0.161 61.813 62.100 -0.209 0.000 0.989 321 T CB 1.651 70.413 68.868 -0.176 0.000 1.058 321 T HN -0.037 nan 8.240 nan 0.000 0.529 322 S N 1.347 116.927 115.700 -0.200 0.000 2.720 322 S HA 0.279 4.751 4.470 0.004 0.000 0.222 322 S C -0.008 174.582 174.600 -0.017 0.000 0.958 322 S CA -0.088 58.146 58.200 0.056 0.000 0.943 322 S CB -0.867 62.416 63.200 0.139 0.000 0.779 322 S HN 0.484 nan 8.310 nan 0.000 0.526 323 L N 0.755 121.947 121.223 -0.051 0.000 2.438 323 L HA 0.400 4.742 4.340 0.004 0.000 0.270 323 L C 0.543 177.352 176.870 -0.103 0.000 0.972 323 L CA -0.432 54.385 54.840 -0.039 0.000 0.831 323 L CB 1.862 43.939 42.059 0.031 0.000 1.273 323 L HN 0.056 nan 8.230 nan 0.000 0.405 324 L N 2.186 123.278 121.223 -0.217 0.000 2.072 324 L HA -0.025 4.317 4.340 0.004 0.000 0.205 324 L C -0.349 176.175 176.870 -0.576 0.000 1.079 324 L CA 1.318 55.883 54.840 -0.459 0.000 0.752 324 L CB -0.172 41.368 42.059 -0.865 0.000 0.906 324 L HN 0.463 nan 8.230 nan 0.000 0.436 325 Y N -0.552 119.809 120.300 0.101 0.000 2.326 325 Y HA 0.321 4.873 4.550 0.003 0.000 0.329 325 Y C 0.027 175.989 175.900 0.104 0.000 0.973 325 Y CA -2.067 56.101 58.100 0.114 0.000 1.162 325 Y CB 0.106 38.663 38.460 0.161 0.000 1.147 325 Y HN 0.014 nan 8.280 nan 0.000 0.456 326 N N 3.219 122.036 118.700 0.194 0.000 2.623 326 N HA -0.269 4.473 4.740 0.004 0.000 0.302 326 N C -0.524 174.994 175.510 0.013 0.000 1.306 326 N CA 1.262 54.360 53.050 0.081 0.000 0.693 326 N CB 0.303 38.881 38.487 0.153 0.000 1.042 326 N HN 0.970 nan 8.380 nan 0.000 0.511 327 E N 2.110 122.190 120.200 -0.201 0.000 2.393 327 E HA 0.550 4.902 4.350 0.004 0.000 0.273 327 E C -1.578 174.774 176.600 -0.414 0.000 0.918 327 E CA -0.590 55.735 56.400 -0.125 0.000 0.773 327 E CB 1.371 31.172 29.700 0.169 0.000 1.275 327 E HN 0.419 nan 8.360 nan 0.000 0.451 328 Y N 1.220 121.606 120.300 0.143 0.000 2.513 328 Y HA 0.571 5.124 4.550 0.004 0.000 0.340 328 Y C -0.809 175.100 175.900 0.015 0.000 1.055 328 Y CA -0.771 57.361 58.100 0.054 0.000 1.020 328 Y CB 1.697 40.223 38.460 0.109 0.000 1.301 328 Y HN 0.365 nan 8.280 nan 0.000 0.453 329 I N 2.442 123.039 120.570 0.046 0.000 2.752 329 I HA 0.642 4.814 4.170 0.004 0.000 0.295 329 I C -1.098 174.888 176.117 -0.219 0.000 1.219 329 I CA -0.853 60.307 61.300 -0.233 0.000 1.030 329 I CB 2.422 40.032 38.000 -0.650 0.000 1.259 329 I HN 0.374 nan 8.210 nan 0.000 0.423 330 V N 1.236 120.961 119.914 -0.315 0.000 2.864 330 V HA 0.513 4.635 4.120 0.004 0.000 0.314 330 V C -0.740 174.961 176.094 -0.656 0.000 1.073 330 V CA -0.466 61.637 62.300 -0.327 0.000 0.956 330 V CB 1.685 33.453 31.823 -0.092 0.000 1.023 330 V HN 0.681 nan 8.190 nan 0.000 0.435 331 Y N -0.204 120.076 120.300 -0.033 0.000 2.485 331 Y HA 0.475 5.027 4.550 0.003 0.000 0.260 331 Y C 0.528 176.403 175.900 -0.042 0.000 1.173 331 Y CA -0.384 57.698 58.100 -0.030 0.000 1.252 331 Y CB 0.550 39.003 38.460 -0.011 0.000 1.123 331 Y HN 0.748 nan 8.280 nan 0.000 0.524 332 D N 0.901 121.276 120.400 -0.041 0.000 2.505 332 D HA 0.152 4.794 4.640 0.004 0.000 0.250 332 D C 1.143 177.320 176.300 -0.205 0.000 1.164 332 D CA -0.439 53.492 54.000 -0.115 0.000 0.870 332 D CB 0.922 41.638 40.800 -0.139 0.000 1.160 332 D HN 0.305 nan 8.370 nan 0.000 0.549 333 I N 1.600 122.084 120.570 -0.144 0.000 2.300 333 I HA -0.254 3.918 4.170 0.004 0.000 0.252 333 I C 1.590 177.602 176.117 -0.176 0.000 1.119 333 I CA 1.592 62.806 61.300 -0.142 0.000 1.384 333 I CB -0.209 37.733 38.000 -0.097 0.000 1.062 333 I HN 0.285 nan 8.210 nan 0.000 0.426 334 A N 0.320 122.991 122.820 -0.248 0.000 2.225 334 A HA -0.187 4.136 4.320 0.004 0.000 0.215 334 A C 2.126 179.523 177.584 -0.312 0.000 1.164 334 A CA 1.355 53.242 52.037 -0.251 0.000 0.710 334 A CB -0.662 18.176 19.000 -0.270 0.000 0.780 334 A HN 0.769 nan 8.150 nan 0.000 0.473 335 Q N 0.014 119.575 119.800 -0.399 0.000 2.225 335 Q HA 0.408 4.750 4.340 0.004 0.000 0.259 335 Q C -0.554 175.395 176.000 -0.085 0.000 0.872 335 Q CA -0.057 55.562 55.803 -0.307 0.000 1.042 335 Q CB 0.320 28.737 28.738 -0.535 0.000 1.142 335 Q HN 0.450 nan 8.270 nan 0.000 0.463 336 V N -0.734 119.090 119.914 -0.149 0.000 3.114 336 V HA 0.691 4.813 4.120 0.004 0.000 0.308 336 V C -1.963 173.778 176.094 -0.589 0.000 1.168 336 V CA -0.831 61.255 62.300 -0.356 0.000 1.015 336 V CB 2.456 34.181 31.823 -0.163 0.000 1.050 336 V HN 0.241 nan 8.190 nan 0.000 0.433 337 N N 3.627 121.848 118.700 -0.799 0.000 2.430 337 N HA 0.417 5.159 4.740 0.004 0.000 0.290 337 N C -1.621 173.691 175.510 -0.330 0.000 1.063 337 N CA -0.358 52.313 53.050 -0.631 0.000 0.883 337 N CB 2.066 39.974 38.487 -0.966 0.000 1.465 337 N HN 0.943 nan 8.380 nan 0.000 0.493 338 L N 3.965 125.076 121.223 -0.188 0.000 2.261 338 L HA 0.299 4.641 4.340 0.004 0.000 0.289 338 L C 0.986 177.798 176.870 -0.097 0.000 1.059 338 L CA -0.304 54.478 54.840 -0.096 0.000 0.816 338 L CB 0.725 42.760 42.059 -0.041 0.000 1.191 338 L HN 0.432 nan 8.230 nan 0.000 0.431 339 K N 3.845 124.187 120.400 -0.097 0.000 2.056 339 K HA 0.103 4.425 4.320 0.004 0.000 0.205 339 K C -0.540 175.780 176.600 -0.468 0.000 1.035 339 K CA 1.301 57.419 56.287 -0.280 0.000 0.955 339 K CB 0.059 32.432 32.500 -0.212 0.000 0.769 339 K HN 0.352 nan 8.250 nan 0.000 0.447 340 Y N 0.230 120.567 120.300 0.062 0.000 2.326 340 Y HA 0.347 4.900 4.550 0.005 0.000 0.329 340 Y C -0.338 175.630 175.900 0.114 0.000 0.973 340 Y CA -0.720 57.439 58.100 0.100 0.000 1.162 340 Y CB 1.393 39.912 38.460 0.097 0.000 1.147 340 Y HN -0.098 nan 8.280 nan 0.000 0.456 341 L N 5.718 127.065 121.223 0.207 0.000 2.356 341 L HA 0.326 4.668 4.340 0.004 0.000 0.282 341 L C -1.096 175.789 176.870 0.024 0.000 1.132 341 L CA -0.705 54.157 54.840 0.036 0.000 0.923 341 L CB -0.199 41.715 42.059 -0.241 0.000 1.278 341 L HN 0.522 nan 8.230 nan 0.000 0.436 342 L N 4.268 125.597 121.223 0.176 0.000 2.483 342 L HA 0.079 4.421 4.340 0.004 0.000 0.275 342 L C 0.367 177.283 176.870 0.078 0.000 1.220 342 L CA 0.588 55.557 54.840 0.214 0.000 0.833 342 L CB 0.151 42.329 42.059 0.198 0.000 1.102 342 L HN 0.486 nan 8.230 nan 0.000 0.490 343 K N 2.365 122.909 120.400 0.240 0.000 2.268 343 K HA 0.472 4.795 4.320 0.004 0.000 0.276 343 K C -0.774 175.857 176.600 0.053 0.000 1.080 343 K CA -0.500 55.872 56.287 0.140 0.000 0.910 343 K CB 0.508 33.196 32.500 0.313 0.000 1.163 343 K HN 0.432 nan 8.250 nan 0.000 0.465 344 L N 2.771 123.997 121.223 0.005 0.000 2.365 344 L HA 0.549 4.891 4.340 0.004 0.000 0.267 344 L C -0.981 175.764 176.870 -0.209 0.000 1.033 344 L CA -0.236 54.521 54.840 -0.138 0.000 0.802 344 L CB 1.334 43.285 42.059 -0.180 0.000 1.267 344 L HN 0.448 nan 8.230 nan 0.000 0.457 345 K N 2.712 122.853 120.400 -0.432 0.000 2.559 345 K HA 0.309 4.631 4.320 0.004 0.000 0.249 345 K C -1.543 174.576 176.600 -0.802 0.000 0.958 345 K CA -0.342 55.703 56.287 -0.404 0.000 0.901 345 K CB 0.560 32.930 32.500 -0.216 0.000 1.124 345 K HN 0.458 nan 8.250 nan 0.000 0.437 346 F N 2.069 121.782 119.950 -0.395 0.000 2.495 346 F HA 0.151 4.680 4.527 0.003 0.000 0.365 346 F C 1.004 176.322 175.800 -0.804 0.000 1.090 346 F CA 0.052 57.614 58.000 -0.730 0.000 1.235 346 F CB 0.530 39.049 39.000 -0.802 0.000 1.119 346 F HN 0.383 nan 8.300 nan 0.000 0.562 347 N N 3.424 121.732 118.700 -0.654 0.000 2.480 347 N HA 0.351 5.093 4.740 0.004 0.000 0.289 347 N C -1.685 173.689 175.510 -0.226 0.000 1.073 347 N CA -0.580 52.207 53.050 -0.437 0.000 0.885 347 N CB 0.596 38.926 38.487 -0.261 0.000 1.421 347 N HN 0.231 nan 8.380 nan 0.000 0.503 348 F N 2.821 122.873 119.950 0.170 0.000 2.371 348 F HA 0.411 4.940 4.527 0.003 0.000 0.363 348 F C 1.394 177.266 175.800 0.120 0.000 1.122 348 F CA -0.770 57.345 58.000 0.193 0.000 1.129 348 F CB 0.815 39.932 39.000 0.195 0.000 1.173 348 F HN 0.245 nan 8.300 nan 0.000 0.489 349 K N 1.319 121.869 120.400 0.250 0.000 2.797 349 K HA 0.196 4.518 4.320 0.004 0.000 0.307 349 K C 0.476 177.158 176.600 0.137 0.000 1.072 349 K CA 0.510 56.882 56.287 0.142 0.000 0.981 349 K CB 0.309 32.865 32.500 0.095 0.000 1.078 349 K HN 0.785 nan 8.250 nan 0.000 0.459 350 T N 0.000 114.607 114.554 0.089 0.000 3.816 350 T HA 0.000 4.352 4.350 0.004 0.000 0.228 350 T CA 0.000 62.137 62.100 0.062 0.000 1.349 350 T CB 0.000 68.896 68.868 0.046 0.000 0.612 350 T HN 0.000 nan 8.240 nan 0.000 0.658