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 2nvx_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.300 176.300 0.000 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 2 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 3 Q N -0.795 119.007 119.800 0.002 0.000 0.592 3 Q HA -0.257 4.083 4.340 -0.000 0.000 0.379 3 Q C -0.413 175.592 176.000 0.008 0.000 1.075 3 Q CA 1.184 56.989 55.803 0.005 0.000 0.308 3 Q CB -0.551 28.189 28.738 0.004 0.000 5.523 3 Q HN 0.006 nan 8.270 nan 0.000 0.358 4 E N -0.338 119.868 120.200 0.010 0.000 2.474 4 E HA 0.049 4.399 4.350 -0.000 0.000 0.195 4 E C 0.804 177.415 176.600 0.018 0.000 1.039 4 E CA 0.652 57.061 56.400 0.015 0.000 0.881 4 E CB -0.149 29.560 29.700 0.015 0.000 0.970 4 E HN 0.539 nan 8.360 nan 0.000 0.486 5 N N 1.123 119.832 118.700 0.015 0.000 2.416 5 N HA -0.112 4.628 4.740 -0.000 0.000 0.177 5 N C 1.601 177.123 175.510 0.020 0.000 1.036 5 N CA 0.585 53.645 53.050 0.017 0.000 0.901 5 N CB 0.319 38.812 38.487 0.010 0.000 0.976 5 N HN -0.045 nan 8.380 nan 0.000 0.444 6 E N 0.700 120.911 120.200 0.017 0.000 2.112 6 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 6 E C 1.216 177.837 176.600 0.035 0.000 0.979 6 E CA 0.598 57.009 56.400 0.019 0.000 0.814 6 E CB 0.088 29.792 29.700 0.007 0.000 0.762 6 E HN 0.386 nan 8.360 nan 0.000 0.460 7 R N 0.296 120.817 120.500 0.034 0.000 2.339 7 R HA 0.075 4.415 4.340 -0.000 0.000 0.199 7 R C 1.322 177.653 176.300 0.051 0.000 1.018 7 R CA 0.259 56.385 56.100 0.043 0.000 1.036 7 R CB -0.169 30.151 30.300 0.034 0.000 0.899 7 R HN 0.195 nan 8.270 nan 0.000 0.473 8 N N 0.084 118.815 118.700 0.051 0.000 2.336 8 N HA 0.034 4.774 4.740 -0.000 0.000 0.189 8 N C 0.780 176.339 175.510 0.083 0.000 1.113 8 N CA 0.195 53.281 53.050 0.060 0.000 0.858 8 N CB 0.375 38.893 38.487 0.051 0.000 0.970 8 N HN 0.080 nan 8.380 nan 0.000 0.471 9 I N -0.869 119.755 120.570 0.091 0.000 3.136 9 I HA 0.020 4.190 4.170 -0.000 0.000 0.262 9 I C 2.148 178.354 176.117 0.149 0.000 1.132 9 I CA 0.627 62.010 61.300 0.138 0.000 1.450 9 I CB -0.080 37.996 38.000 0.126 0.000 1.315 9 I HN -0.159 nan 8.210 nan 0.000 0.460 10 S N 0.416 116.191 115.700 0.124 0.000 2.400 10 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 10 S C 2.147 176.844 174.600 0.161 0.000 1.025 10 S CA 1.452 59.759 58.200 0.179 0.000 0.993 10 S CB -0.169 63.111 63.200 0.132 0.000 0.808 10 S HN 0.263 nan 8.310 nan 0.000 0.478 11 R N -0.010 120.550 120.500 0.100 0.000 2.075 11 R HA 0.056 4.396 4.340 -0.000 0.000 0.226 11 R C 2.270 178.607 176.300 0.062 0.000 1.114 11 R CA 0.997 57.135 56.100 0.064 0.000 0.972 11 R CB -0.446 29.885 30.300 0.052 0.000 0.869 11 R HN 0.295 nan 8.270 nan 0.000 0.437 12 L N -0.000 121.275 121.223 0.088 0.000 2.141 12 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 12 L C 1.936 178.812 176.870 0.010 0.000 1.094 12 L CA 1.488 56.380 54.840 0.087 0.000 0.763 12 L CB -0.395 41.739 42.059 0.124 0.000 0.908 12 L HN 0.237 nan 8.230 nan 0.000 0.437 13 W N 0.689 121.822 121.300 -0.278 0.000 2.388 13 W HA -0.131 4.529 4.660 0.000 0.000 0.294 13 W C 2.398 178.748 176.519 -0.281 0.000 1.212 13 W CA 1.511 58.505 57.345 -0.585 0.000 1.271 13 W CB -0.097 29.019 29.460 -0.574 0.000 1.126 13 W HN 0.014 nan 8.180 nan 0.000 0.535 14 R N -0.288 120.061 120.500 -0.251 0.000 2.200 14 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 14 R C 2.223 178.400 176.300 -0.205 0.000 1.033 14 R CA 0.901 56.783 56.100 -0.364 0.000 1.000 14 R CB -0.558 29.601 30.300 -0.236 0.000 0.906 14 R HN 0.173 nan 8.270 nan 0.000 0.462 15 A N 0.505 123.282 122.820 -0.072 0.000 2.016 15 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 15 A C 1.736 179.379 177.584 0.098 0.000 1.162 15 A CA 0.585 52.636 52.037 0.024 0.000 0.662 15 A CB -0.328 18.738 19.000 0.109 0.000 0.812 15 A HN 0.260 nan 8.150 nan 0.000 0.450 16 F N 0.591 120.462 119.950 -0.131 0.000 2.074 16 F HA -0.062 4.465 4.527 0.000 0.000 0.293 16 F C 2.307 178.015 175.800 -0.153 0.000 1.116 16 F CA 1.835 59.755 58.000 -0.135 0.000 1.212 16 F CB -0.381 38.428 39.000 -0.320 0.000 0.998 16 F HN 0.211 nan 8.300 nan 0.000 0.471 17 R N -0.218 120.164 120.500 -0.195 0.000 2.115 17 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 17 R C 2.001 178.153 176.300 -0.246 0.000 1.133 17 R CA 2.665 58.596 56.100 -0.282 0.000 0.935 17 R CB -1.027 29.040 30.300 -0.387 0.000 0.853 17 R HN 0.266 nan 8.270 nan 0.000 0.433 18 T N 0.092 114.520 114.554 -0.210 0.000 2.946 18 T HA -0.081 4.269 4.350 -0.000 0.000 0.271 18 T C 1.581 176.206 174.700 -0.125 0.000 1.104 18 T CA 1.246 63.250 62.100 -0.159 0.000 1.114 18 T CB -0.015 68.769 68.868 -0.139 0.000 0.867 18 T HN 0.109 nan 8.240 nan 0.000 0.513 19 V N 0.662 120.477 119.914 -0.166 0.000 2.649 19 V HA -0.016 4.104 4.120 -0.000 0.000 0.248 19 V C 2.465 178.448 176.094 -0.184 0.000 1.054 19 V CA 0.932 63.121 62.300 -0.186 0.000 1.073 19 V CB -0.275 31.476 31.823 -0.121 0.000 0.699 19 V HN 0.305 nan 8.190 nan 0.000 0.463 20 K N 0.757 121.011 120.400 -0.244 0.000 1.984 20 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 20 K C 2.103 178.626 176.600 -0.129 0.000 1.046 20 K CA 1.522 57.678 56.287 -0.218 0.000 0.934 20 K CB -0.394 31.924 32.500 -0.303 0.000 0.717 20 K HN 0.532 nan 8.250 nan 0.000 0.438 21 E N 0.918 121.055 120.200 -0.106 0.000 2.130 21 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 21 E C 1.994 178.579 176.600 -0.025 0.000 0.998 21 E CA 1.282 57.668 56.400 -0.024 0.000 0.806 21 E CB -0.176 29.533 29.700 0.014 0.000 0.738 21 E HN 0.241 nan 8.360 nan 0.000 0.459 22 M N 0.522 120.048 119.600 -0.124 0.000 2.117 22 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 22 M C 2.116 178.214 176.300 -0.336 0.000 1.065 22 M CA 1.374 56.400 55.300 -0.457 0.000 1.114 22 M CB 0.110 32.384 32.600 -0.543 0.000 1.361 22 M HN 0.021 nan 8.290 nan 0.000 0.408 23 V N 1.831 121.652 119.914 -0.156 0.000 2.358 23 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 23 V C 2.367 178.506 176.094 0.075 0.000 1.047 23 V CA 2.326 64.635 62.300 0.015 0.000 1.035 23 V CB -1.074 30.794 31.823 0.075 0.000 0.658 23 V HN 0.607 nan 8.190 nan 0.000 0.452 24 K N 0.138 120.550 120.400 0.020 0.000 2.097 24 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 24 K C 1.560 178.149 176.600 -0.018 0.000 1.049 24 K CA 2.128 58.433 56.287 0.030 0.000 0.933 24 K CB -0.472 32.036 32.500 0.014 0.000 0.717 24 K HN 0.334 nan 8.250 nan 0.000 0.442 25 D N 0.823 121.192 120.400 -0.052 0.000 2.144 25 D HA -0.052 4.588 4.640 -0.000 0.000 0.200 25 D C 2.005 178.225 176.300 -0.133 0.000 0.978 25 D CA 0.667 54.637 54.000 -0.050 0.000 0.833 25 D CB 0.046 40.851 40.800 0.008 0.000 0.961 25 D HN 0.166 nan 8.370 nan 0.000 0.470 26 R N -0.510 119.852 120.500 -0.231 0.000 2.103 26 R HA -0.064 4.276 4.340 -0.000 0.000 0.242 26 R C 1.308 177.353 176.300 -0.426 0.000 1.142 26 R CA 1.524 57.422 56.100 -0.337 0.000 0.960 26 R CB -0.247 29.835 30.300 -0.363 0.000 0.858 26 R HN 0.330 nan 8.270 nan 0.000 0.439 27 G N -1.707 106.858 108.800 -0.391 0.000 2.215 27 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.187 27 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.187 27 G C -0.284 174.473 174.900 -0.238 0.000 1.039 27 G CA -0.637 44.288 45.100 -0.292 0.000 0.771 27 G HN 0.226 nan 8.290 nan 0.000 0.507 28 Y N -1.092 119.237 120.300 0.049 0.000 2.593 28 Y HA 0.720 5.270 4.550 0.000 0.000 0.330 28 Y C 0.162 176.167 175.900 0.174 0.000 1.223 28 Y CA -1.486 56.677 58.100 0.104 0.000 1.350 28 Y CB 0.928 39.431 38.460 0.071 0.000 1.499 28 Y HN 0.037 nan 8.280 nan 0.000 0.554 29 F N 2.886 122.975 119.950 0.231 0.000 2.291 29 F HA 0.536 5.063 4.527 -0.000 0.000 0.368 29 F C -1.194 174.663 175.800 0.095 0.000 1.085 29 F CA -0.994 57.084 58.000 0.129 0.000 1.165 29 F CB -0.313 38.757 39.000 0.115 0.000 1.429 29 F HN 0.142 nan 8.300 nan 0.000 0.503 30 I N 4.796 125.212 120.570 -0.255 0.000 2.499 30 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 30 I C -0.004 175.901 176.117 -0.353 0.000 1.048 30 I CA -0.863 60.243 61.300 -0.324 0.000 1.062 30 I CB 2.402 40.311 38.000 -0.152 0.000 1.238 30 I HN 0.477 nan 8.210 nan 0.000 0.426 31 T N 1.083 115.403 114.554 -0.390 0.000 2.860 31 T HA 0.053 4.403 4.350 -0.000 0.000 0.299 31 T C 0.646 175.264 174.700 -0.137 0.000 1.045 31 T CA -0.308 61.637 62.100 -0.259 0.000 1.071 31 T CB 1.476 70.219 68.868 -0.208 0.000 0.985 31 T HN 0.581 nan 8.240 nan 0.000 0.537 32 Q N 0.043 119.794 119.800 -0.083 0.000 2.297 32 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 32 Q C 2.112 178.095 176.000 -0.028 0.000 0.962 32 Q CA 1.384 57.161 55.803 -0.044 0.000 0.879 32 Q CB -0.217 28.509 28.738 -0.020 0.000 0.947 32 Q HN 0.856 nan 8.270 nan 0.000 0.462 33 E N -0.215 119.967 120.200 -0.031 0.000 2.072 33 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 33 E C 1.585 178.184 176.600 -0.001 0.000 0.985 33 E CA 0.996 57.391 56.400 -0.009 0.000 0.801 33 E CB 0.058 29.753 29.700 -0.009 0.000 0.750 33 E HN 0.477 nan 8.360 nan 0.000 0.452 34 E N 0.279 120.461 120.200 -0.031 0.000 2.150 34 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 34 E C 1.983 178.581 176.600 -0.004 0.000 0.985 34 E CA 0.645 57.033 56.400 -0.020 0.000 0.814 34 E CB 0.332 29.983 29.700 -0.082 0.000 0.752 34 E HN 0.019 nan 8.360 nan 0.000 0.466 35 V N 1.321 121.213 119.914 -0.037 0.000 2.231 35 V HA -0.197 3.923 4.120 -0.000 0.000 0.240 35 V C 1.211 177.302 176.094 -0.005 0.000 1.039 35 V CA 1.739 64.009 62.300 -0.049 0.000 0.998 35 V CB -0.420 31.366 31.823 -0.062 0.000 0.639 35 V HN 0.222 nan 8.190 nan 0.000 0.451 36 E N 1.036 121.243 120.200 0.012 0.000 3.079 36 E HA 0.034 4.384 4.350 -0.000 0.000 0.267 36 E C -0.091 176.580 176.600 0.119 0.000 1.509 36 E CA -0.273 56.153 56.400 0.043 0.000 1.630 36 E CB -0.434 29.289 29.700 0.038 0.000 1.373 36 E HN 0.284 nan 8.360 nan 0.000 0.439 37 L N 1.907 123.233 121.223 0.171 0.000 2.462 37 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 37 L C -2.230 174.893 176.870 0.421 0.000 1.166 37 L CA -1.371 53.629 54.840 0.267 0.000 0.880 37 L CB 0.387 42.645 42.059 0.331 0.000 1.142 37 L HN -0.034 nan 8.230 nan 0.000 0.473 38 P HA 0.024 nan 4.420 nan 0.000 0.275 38 P C 0.716 178.003 177.300 -0.023 0.000 1.266 38 P CA -0.609 62.619 63.100 0.214 0.000 0.793 38 P CB 0.585 32.339 31.700 0.090 0.000 1.074 39 L N 0.781 121.776 121.223 -0.379 0.000 1.994 39 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 39 L C 1.849 178.542 176.870 -0.294 0.000 1.071 39 L CA 2.242 56.659 54.840 -0.705 0.000 0.745 39 L CB -1.066 40.579 42.059 -0.691 0.000 0.892 39 L HN 0.355 nan 8.230 nan 0.000 0.431 40 E N -0.030 120.066 120.200 -0.172 0.000 2.110 40 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 40 E C 1.781 178.340 176.600 -0.068 0.000 0.988 40 E CA 1.126 57.463 56.400 -0.105 0.000 0.804 40 E CB -0.325 29.329 29.700 -0.076 0.000 0.745 40 E HN 0.561 nan 8.360 nan 0.000 0.458 41 D N -0.195 120.189 120.400 -0.028 0.000 2.224 41 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 41 D C 1.687 178.006 176.300 0.033 0.000 0.965 41 D CA 0.428 54.431 54.000 0.005 0.000 0.852 41 D CB -0.229 40.599 40.800 0.048 0.000 0.947 41 D HN 0.144 nan 8.370 nan 0.000 0.494 42 F N 1.623 121.511 119.950 -0.104 0.000 2.293 42 F HA 0.024 4.551 4.527 0.000 0.000 0.297 42 F C 2.044 177.767 175.800 -0.128 0.000 1.089 42 F CA 0.850 58.791 58.000 -0.098 0.000 1.377 42 F CB 0.171 39.084 39.000 -0.145 0.000 1.051 42 F HN -0.281 nan 8.300 nan 0.000 0.511 43 K N -0.277 120.030 120.400 -0.155 0.000 2.432 43 K HA 0.086 4.406 4.320 -0.000 0.000 0.196 43 K C 1.670 178.147 176.600 -0.205 0.000 1.038 43 K CA 0.759 56.921 56.287 -0.209 0.000 0.986 43 K CB -0.019 32.407 32.500 -0.125 0.000 0.782 43 K HN 0.341 nan 8.250 nan 0.000 0.485 44 A N 0.089 122.799 122.820 -0.184 0.000 2.055 44 A HA 0.068 4.388 4.320 -0.000 0.000 0.205 44 A C 1.747 179.213 177.584 -0.195 0.000 1.235 44 A CA 0.188 52.131 52.037 -0.157 0.000 0.822 44 A CB 0.087 19.020 19.000 -0.111 0.000 0.903 44 A HN 0.098 nan 8.150 nan 0.000 0.473 45 K N -1.125 119.129 120.400 -0.244 0.000 2.025 45 K HA 0.050 4.370 4.320 -0.000 0.000 0.211 45 K C 1.591 177.939 176.600 -0.420 0.000 1.029 45 K CA 1.099 57.187 56.287 -0.333 0.000 0.948 45 K CB -0.285 31.996 32.500 -0.366 0.000 0.768 45 K HN 0.389 nan 8.250 nan 0.000 0.446 46 Y N 0.437 120.492 120.300 -0.408 0.000 2.457 46 Y HA -0.043 4.507 4.550 0.000 0.000 0.292 46 Y C 1.405 177.023 175.900 -0.469 0.000 1.125 46 Y CA -0.186 57.644 58.100 -0.450 0.000 1.254 46 Y CB 0.077 38.181 38.460 -0.594 0.000 1.012 46 Y HN 0.182 nan 8.280 nan 0.000 0.555 47 C N 1.452 120.499 119.300 -0.422 0.000 2.656 47 C HA 0.190 4.650 4.460 -0.000 0.000 0.391 47 C C 0.441 175.318 174.990 -0.189 0.000 1.300 47 C CA -0.595 58.227 59.018 -0.326 0.000 2.302 47 C CB -0.271 27.261 27.740 -0.347 0.000 2.655 47 C HN 0.584 nan 8.230 nan 0.000 0.656 48 D N 0.832 121.153 120.400 -0.133 0.000 2.326 48 D HA 0.283 4.923 4.640 -0.000 0.000 0.248 48 D C 0.900 177.155 176.300 -0.075 0.000 1.001 48 D CA -0.232 53.716 54.000 -0.088 0.000 0.961 48 D CB 1.622 42.387 40.800 -0.058 0.000 1.183 48 D HN 0.472 nan 8.370 nan 0.000 0.502 49 S N 1.476 117.141 115.700 -0.058 0.000 2.400 49 S HA -0.230 4.240 4.470 -0.000 0.000 0.232 49 S C 1.783 176.359 174.600 -0.040 0.000 1.025 49 S CA 1.665 59.836 58.200 -0.049 0.000 0.993 49 S CB -0.483 62.693 63.200 -0.039 0.000 0.808 49 S HN 0.607 nan 8.310 nan 0.000 0.478 50 M N 0.857 120.436 119.600 -0.035 0.000 2.064 50 M HA 0.174 4.654 4.480 -0.000 0.000 0.260 50 M C 1.264 177.546 176.300 -0.030 0.000 1.073 50 M CA 2.251 57.535 55.300 -0.027 0.000 1.124 50 M CB -0.355 32.233 32.600 -0.019 0.000 1.326 50 M HN 0.413 nan 8.290 nan 0.000 0.410 51 G N -0.546 108.232 108.800 -0.038 0.000 2.223 51 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.200 51 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.200 51 G C 0.138 175.018 174.900 -0.034 0.000 1.061 51 G CA 0.125 45.199 45.100 -0.042 0.000 0.790 51 G HN 0.454 nan 8.290 nan 0.000 0.498 52 R N -0.478 120.002 120.500 -0.034 0.000 2.834 52 R HA 0.453 4.793 4.340 -0.000 0.000 0.120 52 R C -1.504 174.777 176.300 -0.031 0.000 1.716 52 R CA 0.785 56.874 56.100 -0.017 0.000 1.406 52 R CB -0.559 29.742 30.300 0.002 0.000 1.249 52 R HN 0.350 nan 8.270 nan 0.000 0.451 53 P HA 0.235 nan 4.420 nan 0.000 0.335 53 P C -0.870 176.395 177.300 -0.058 0.000 1.388 53 P CA -0.235 62.850 63.100 -0.026 0.000 0.859 53 P CB 0.167 31.872 31.700 0.009 0.000 2.107 54 Q N -0.950 118.833 119.800 -0.028 0.000 2.230 54 Q HA 0.284 4.624 4.340 -0.000 0.000 0.248 54 Q C 1.327 177.332 176.000 0.009 0.000 0.915 54 Q CA 0.048 55.856 55.803 0.008 0.000 0.900 54 Q CB 0.919 29.674 28.738 0.028 0.000 1.229 54 Q HN 0.109 nan 8.270 nan 0.000 0.439 55 R N 1.354 121.875 120.500 0.034 0.000 2.119 55 R HA -0.014 4.326 4.340 -0.000 0.000 0.222 55 R C 1.071 177.427 176.300 0.094 0.000 1.088 55 R CA 0.859 56.986 56.100 0.045 0.000 0.984 55 R CB 0.143 30.524 30.300 0.135 0.000 0.884 55 R HN 0.440 nan 8.270 nan 0.000 0.447 56 K N 0.460 120.919 120.400 0.099 0.000 2.362 56 K HA -0.046 4.274 4.320 -0.000 0.000 0.200 56 K C 1.820 178.493 176.600 0.122 0.000 1.046 56 K CA 0.792 57.145 56.287 0.110 0.000 0.952 56 K CB 0.056 32.617 32.500 0.102 0.000 0.753 56 K HN 0.164 nan 8.250 nan 0.000 0.466 57 M N 0.056 119.726 119.600 0.116 0.000 2.541 57 M HA 0.040 4.520 4.480 -0.000 0.000 0.252 57 M C 1.577 178.027 176.300 0.250 0.000 1.125 57 M CA 0.825 56.217 55.300 0.153 0.000 1.091 57 M CB 0.277 32.948 32.600 0.118 0.000 1.420 57 M HN 0.086 nan 8.290 nan 0.000 0.486 58 M N -0.795 118.904 119.600 0.165 0.000 2.388 58 M HA 0.031 4.511 4.480 -0.000 0.000 0.265 58 M C 0.628 177.068 176.300 0.234 0.000 1.088 58 M CA 0.289 55.638 55.300 0.083 0.000 1.134 58 M CB 0.006 32.436 32.600 -0.284 0.000 1.384 58 M HN -0.015 nan 8.290 nan 0.000 0.447 59 S N 2.886 118.652 115.700 0.109 0.000 2.945 59 S HA 0.007 4.477 4.470 -0.000 0.000 0.344 59 S C -0.082 174.399 174.600 -0.199 0.000 1.066 59 S CA 0.098 58.193 58.200 -0.174 0.000 1.721 59 S CB -1.420 61.672 63.200 -0.179 0.000 1.330 59 S HN 0.250 nan 8.310 nan 0.000 0.623 60 F N 1.056 120.882 119.950 -0.207 0.000 2.380 60 F HA 0.651 5.178 4.527 -0.000 0.000 0.319 60 F C 0.305 175.938 175.800 -0.278 0.000 1.113 60 F CA -1.513 56.422 58.000 -0.109 0.000 1.056 60 F CB 0.602 39.613 39.000 0.019 0.000 1.289 60 F HN 0.377 nan 8.300 nan 0.000 0.515 61 Q N 1.450 121.313 119.800 0.105 0.000 2.306 61 Q HA 0.842 5.182 4.340 -0.000 0.000 0.269 61 Q C -1.688 174.366 176.000 0.089 0.000 1.053 61 Q CA -1.396 54.436 55.803 0.049 0.000 0.879 61 Q CB 1.947 30.897 28.738 0.354 0.000 1.344 61 Q HN 1.001 nan 8.270 nan 0.000 0.464 62 A N 1.836 124.617 122.820 -0.065 0.000 2.343 62 A HA 0.647 4.967 4.320 -0.000 0.000 0.316 62 A C -1.294 176.196 177.584 -0.157 0.000 1.104 62 A CA -0.828 51.101 52.037 -0.180 0.000 0.768 62 A CB 0.997 19.652 19.000 -0.574 0.000 1.213 62 A HN 0.695 nan 8.150 nan 0.000 0.456 63 N N 2.536 121.245 118.700 0.016 0.000 2.284 63 N HA 0.604 5.344 4.740 -0.000 0.000 0.300 63 N C -3.007 172.679 175.510 0.293 0.000 1.047 63 N CA -1.367 51.763 53.050 0.134 0.000 0.821 63 N CB 2.490 41.082 38.487 0.175 0.000 1.337 63 N HN 0.414 nan 8.380 nan 0.000 0.482 64 P HA 0.107 nan 4.420 nan 0.000 0.274 64 P C -0.164 177.266 177.300 0.216 0.000 1.237 64 P CA -0.217 63.130 63.100 0.413 0.000 0.793 64 P CB 0.362 32.262 31.700 0.335 0.000 0.977 65 T N -2.051 112.615 114.554 0.187 0.000 2.913 65 T HA 0.139 4.489 4.350 -0.000 0.000 0.297 65 T C 1.108 175.829 174.700 0.035 0.000 1.029 65 T CA -0.424 61.715 62.100 0.065 0.000 1.104 65 T CB 0.396 69.340 68.868 0.127 0.000 0.964 65 T HN 0.371 nan 8.240 nan 0.000 0.532 66 E N 0.538 120.722 120.200 -0.027 0.000 2.409 66 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 66 E C 1.785 178.396 176.600 0.018 0.000 1.024 66 E CA 0.618 57.014 56.400 -0.007 0.000 0.861 66 E CB 0.084 29.762 29.700 -0.036 0.000 0.788 66 E HN 0.885 nan 8.360 nan 0.000 0.521 67 E N 0.362 120.580 120.200 0.029 0.000 2.152 67 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 67 E C 1.480 178.118 176.600 0.065 0.000 0.983 67 E CA 0.826 57.252 56.400 0.043 0.000 0.818 67 E CB 0.251 29.982 29.700 0.053 0.000 0.758 67 E HN 0.028 nan 8.360 nan 0.000 0.467 68 S N 0.370 116.121 115.700 0.086 0.000 2.527 68 S HA 0.055 4.525 4.470 -0.000 0.000 0.222 68 S C 1.630 176.320 174.600 0.149 0.000 0.985 68 S CA 0.051 58.331 58.200 0.132 0.000 0.921 68 S CB 0.183 63.447 63.200 0.107 0.000 0.772 68 S HN 0.293 nan 8.310 nan 0.000 0.529 69 I N 1.275 121.904 120.570 0.098 0.000 2.617 69 I HA 0.009 4.179 4.170 -0.000 0.000 0.256 69 I C 2.360 178.507 176.117 0.050 0.000 1.167 69 I CA 0.762 62.113 61.300 0.084 0.000 1.469 69 I CB -0.817 37.218 38.000 0.059 0.000 1.098 69 I HN 0.296 nan 8.210 nan 0.000 0.436 70 S N 0.388 116.107 115.700 0.031 0.000 2.453 70 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 70 S C 1.915 176.489 174.600 -0.044 0.000 1.005 70 S CA 1.144 59.343 58.200 -0.002 0.000 0.949 70 S CB 0.180 63.380 63.200 -0.000 0.000 0.774 70 S HN 0.383 nan 8.310 nan 0.000 0.510 71 K N -0.999 119.365 120.400 -0.060 0.000 2.306 71 K HA 0.214 4.534 4.320 -0.000 0.000 0.200 71 K C -0.620 175.700 176.600 -0.466 0.000 1.083 71 K CA 0.390 56.526 56.287 -0.250 0.000 0.959 71 K CB 0.351 32.705 32.500 -0.243 0.000 0.994 71 K HN 0.264 nan 8.250 nan 0.000 0.492 72 F N 1.551 121.507 119.950 0.010 0.000 2.443 72 F HA 0.269 4.796 4.527 -0.000 0.000 0.369 72 F C -2.092 173.721 175.800 0.023 0.000 1.090 72 F CA -2.158 55.850 58.000 0.014 0.000 1.129 72 F CB 1.640 40.643 39.000 0.006 0.000 1.367 72 F HN -0.079 nan 8.300 nan 0.000 0.465 73 P HA -0.036 nan 4.420 nan 0.000 0.233 73 P C 0.638 178.005 177.300 0.112 0.000 1.167 73 P CA 1.016 64.176 63.100 0.100 0.000 0.770 73 P CB 0.403 32.135 31.700 0.053 0.000 0.837 74 D N -1.500 118.988 120.400 0.147 0.000 2.392 74 D HA 0.077 4.717 4.640 -0.000 0.000 0.206 74 D C 0.867 177.247 176.300 0.133 0.000 1.046 74 D CA 0.131 54.206 54.000 0.125 0.000 0.865 74 D CB -0.128 40.743 40.800 0.119 0.000 0.969 74 D HN 0.205 nan 8.370 nan 0.000 0.509 75 M N 1.381 121.075 119.600 0.157 0.000 2.307 75 M HA 0.308 4.788 4.480 -0.000 0.000 0.346 75 M C 0.407 176.815 176.300 0.180 0.000 1.552 75 M CA 0.259 55.635 55.300 0.128 0.000 1.116 75 M CB 0.587 33.209 32.600 0.037 0.000 1.889 75 M HN -0.042 nan 8.290 nan 0.000 0.460 76 G N 2.408 111.336 108.800 0.212 0.000 3.234 76 G HA2 0.493 4.453 3.960 -0.000 0.000 0.159 76 G HA3 0.493 4.453 3.960 -0.000 0.000 0.159 76 G C -1.068 173.993 174.900 0.268 0.000 1.175 76 G CA -0.327 44.902 45.100 0.216 0.000 0.900 76 G HN 0.778 nan 8.290 nan 0.000 0.621 77 S N -0.418 115.409 115.700 0.213 0.000 2.528 77 S HA 0.530 5.000 4.470 -0.000 0.000 0.277 77 S C -0.353 174.353 174.600 0.176 0.000 1.297 77 S CA -0.445 57.875 58.200 0.199 0.000 1.052 77 S CB 1.189 64.596 63.200 0.344 0.000 0.917 77 S HN 0.750 nan 8.310 nan 0.000 0.492 78 L N 4.149 125.264 121.223 -0.179 0.000 2.334 78 L HA 0.626 4.966 4.340 -0.000 0.000 0.273 78 L C -1.109 175.562 176.870 -0.333 0.000 1.013 78 L CA -0.902 53.786 54.840 -0.253 0.000 0.816 78 L CB 1.486 43.301 42.059 -0.405 0.000 1.278 78 L HN 0.942 nan 8.230 nan 0.000 0.431 79 W N 6.655 127.586 121.300 -0.614 0.000 2.361 79 W HA 0.558 5.218 4.660 -0.000 0.000 0.314 79 W C -1.779 174.452 176.519 -0.479 0.000 1.041 79 W CA -0.742 56.172 57.345 -0.717 0.000 1.241 79 W CB 1.665 30.514 29.460 -1.019 0.000 1.279 79 W HN 0.257 nan 8.180 nan 0.000 0.436 80 V N 5.675 124.841 119.914 -1.246 0.000 2.439 80 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 80 V C -0.298 174.943 176.094 -1.422 0.000 1.039 80 V CA -0.383 61.194 62.300 -1.205 0.000 0.913 80 V CB 1.516 32.485 31.823 -1.424 0.000 0.983 80 V HN 0.559 nan 8.190 nan 0.000 0.460 81 E N 3.594 123.265 120.200 -0.882 0.000 2.302 81 E HA 0.447 4.797 4.350 -0.000 0.000 0.263 81 E C -1.676 174.685 176.600 -0.398 0.000 0.897 81 E CA -0.552 55.507 56.400 -0.569 0.000 0.809 81 E CB 1.209 30.761 29.700 -0.246 0.000 1.270 81 E HN 0.483 nan 8.360 nan 0.000 0.410 82 F N 2.321 122.118 119.950 -0.255 0.000 2.375 82 F HA 0.365 4.892 4.527 0.000 0.000 0.333 82 F C 0.471 176.222 175.800 -0.083 0.000 1.104 82 F CA -0.344 57.583 58.000 -0.122 0.000 1.149 82 F CB 1.187 40.163 39.000 -0.039 0.000 1.190 82 F HN 0.390 nan 8.300 nan 0.000 0.533 83 C N 3.399 122.782 119.300 0.137 0.000 2.456 83 C HA 0.378 4.838 4.460 -0.000 0.000 0.325 83 C C 1.075 176.161 174.990 0.161 0.000 1.217 83 C CA -0.549 58.543 59.018 0.123 0.000 1.687 83 C CB 0.641 28.504 27.740 0.204 0.000 2.270 83 C HN 0.879 nan 8.230 nan 0.000 0.499 84 D N 0.950 121.430 120.400 0.133 0.000 2.201 84 D HA 0.020 4.660 4.640 -0.000 0.000 0.209 84 D C 0.543 176.910 176.300 0.111 0.000 0.961 84 D CA 0.885 54.954 54.000 0.115 0.000 0.861 84 D CB -0.023 40.833 40.800 0.093 0.000 0.997 84 D HN 0.733 nan 8.370 nan 0.000 0.486 85 E N 1.030 121.300 120.200 0.117 0.000 2.351 85 E HA 0.013 4.363 4.350 -0.000 0.000 0.266 85 E C -1.686 174.979 176.600 0.108 0.000 1.031 85 E CA -1.396 55.065 56.400 0.102 0.000 0.911 85 E CB 1.721 31.481 29.700 0.100 0.000 0.986 85 E HN -0.059 nan 8.360 nan 0.000 0.446 86 P HA -0.075 nan 4.420 nan 0.000 0.215 86 P C 0.248 177.581 177.300 0.055 0.000 1.157 86 P CA 0.537 63.685 63.100 0.080 0.000 0.856 86 P CB 0.276 32.013 31.700 0.062 0.000 0.786 87 S N 0.725 116.445 115.700 0.033 0.000 3.072 87 S HA 0.245 4.715 4.470 -0.000 0.000 0.306 87 S C -0.112 174.483 174.600 -0.008 0.000 1.207 87 S CA -0.566 57.635 58.200 0.003 0.000 1.008 87 S CB -1.332 61.871 63.200 0.004 0.000 1.390 87 S HN -0.238 nan 8.310 nan 0.000 0.523 88 V N 3.681 123.566 119.914 -0.048 0.000 2.539 88 V HA 0.964 5.084 4.120 -0.000 0.000 0.292 88 V C 0.984 176.995 176.094 -0.139 0.000 1.045 88 V CA -0.005 62.250 62.300 -0.075 0.000 0.945 88 V CB 0.759 32.501 31.823 -0.136 0.000 0.993 88 V HN 0.939 nan 8.190 nan 0.000 0.464 89 G N 1.315 110.061 108.800 -0.090 0.000 2.359 89 G HA2 0.428 4.388 3.960 -0.000 0.000 0.293 89 G HA3 0.428 4.388 3.960 -0.000 0.000 0.293 89 G C 0.005 174.885 174.900 -0.032 0.000 1.300 89 G CA 0.412 45.455 45.100 -0.096 0.000 0.888 89 G HN 1.642 nan 8.290 nan 0.000 0.541 90 V N -0.262 119.633 119.914 -0.032 0.000 0.643 90 V HA -0.440 3.680 4.120 -0.000 0.000 0.092 90 V C 2.184 178.290 176.094 0.020 0.000 1.401 90 V CA 3.966 66.262 62.300 -0.007 0.000 3.251 90 V CB -1.124 30.693 31.823 -0.010 0.000 0.503 90 V HN 1.105 nan 8.190 nan 0.000 0.504 91 K N -1.091 119.325 120.400 0.028 0.000 2.262 91 K HA 0.080 4.400 4.320 -0.000 0.000 0.200 91 K C 1.810 178.455 176.600 0.074 0.000 1.049 91 K CA 1.303 57.617 56.287 0.046 0.000 0.979 91 K CB -0.041 32.483 32.500 0.039 0.000 0.773 91 K HN 0.806 nan 8.250 nan 0.000 0.474 92 T N 0.866 115.471 114.554 0.084 0.000 3.035 92 T HA -0.036 4.314 4.350 -0.000 0.000 0.259 92 T C 1.592 176.417 174.700 0.209 0.000 1.078 92 T CA 0.492 62.676 62.100 0.140 0.000 1.132 92 T CB 0.006 68.961 68.868 0.145 0.000 0.900 92 T HN 0.022 nan 8.240 nan 0.000 0.480 93 M N 1.292 120.990 119.600 0.163 0.000 2.374 93 M HA 0.106 4.586 4.480 -0.000 0.000 0.264 93 M C 1.578 178.017 176.300 0.231 0.000 1.067 93 M CA 1.272 56.702 55.300 0.216 0.000 1.103 93 M CB -0.284 32.367 32.600 0.085 0.000 1.402 93 M HN -0.174 nan 8.290 nan 0.000 0.444 94 K N -0.943 119.552 120.400 0.159 0.000 2.459 94 K HA 0.106 4.426 4.320 -0.000 0.000 0.193 94 K C 1.409 178.095 176.600 0.143 0.000 1.030 94 K CA 1.092 57.458 56.287 0.131 0.000 1.026 94 K CB -0.285 32.265 32.500 0.084 0.000 0.809 94 K HN 0.406 nan 8.250 nan 0.000 0.504 95 T N 0.057 114.723 114.554 0.186 0.000 3.035 95 T HA -0.011 4.339 4.350 -0.000 0.000 0.259 95 T C 1.432 176.269 174.700 0.228 0.000 1.078 95 T CA 0.340 62.548 62.100 0.180 0.000 1.132 95 T CB -0.132 68.841 68.868 0.175 0.000 0.900 95 T HN 0.107 nan 8.240 nan 0.000 0.480 96 F N 1.695 121.714 119.950 0.114 0.000 2.262 96 F HA 0.162 4.689 4.527 -0.000 0.000 0.292 96 F C 2.145 178.009 175.800 0.106 0.000 1.081 96 F CA 0.174 58.224 58.000 0.084 0.000 1.355 96 F CB -0.447 38.623 39.000 0.117 0.000 1.069 96 F HN -0.146 nan 8.300 nan 0.000 0.506 97 V N 1.060 121.078 119.914 0.174 0.000 2.255 97 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 97 V C 2.484 178.567 176.094 -0.018 0.000 1.051 97 V CA 1.805 64.144 62.300 0.065 0.000 1.018 97 V CB -0.705 31.189 31.823 0.119 0.000 0.641 97 V HN 0.282 nan 8.190 nan 0.000 0.445 98 I N -0.198 120.380 120.570 0.012 0.000 2.208 98 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 98 I C 2.346 178.423 176.117 -0.066 0.000 1.097 98 I CA 2.241 63.531 61.300 -0.018 0.000 1.363 98 I CB -1.553 36.448 38.000 0.002 0.000 1.051 98 I HN 0.497 nan 8.210 nan 0.000 0.413 99 H N 0.958 119.916 119.070 -0.186 0.000 2.289 99 H HA -0.181 4.375 4.556 -0.000 0.000 0.296 99 H C 2.332 177.483 175.328 -0.295 0.000 1.091 99 H CA 2.286 58.164 56.048 -0.283 0.000 1.274 99 H CB -0.002 29.512 29.762 -0.414 0.000 1.364 99 H HN 0.227 nan 8.280 nan 0.000 0.490 100 I N -0.034 120.458 120.570 -0.129 0.000 2.252 100 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 100 I C 2.608 178.701 176.117 -0.040 0.000 1.102 100 I CA 1.395 62.668 61.300 -0.044 0.000 1.385 100 I CB -0.308 37.621 38.000 -0.119 0.000 1.064 100 I HN 0.377 nan 8.210 nan 0.000 0.414 101 Q N 1.257 121.020 119.800 -0.063 0.000 2.197 101 Q HA -0.288 4.052 4.340 -0.000 0.000 0.207 101 Q C 1.902 177.848 176.000 -0.091 0.000 0.984 101 Q CA 2.006 57.775 55.803 -0.055 0.000 0.869 101 Q CB -0.111 28.603 28.738 -0.040 0.000 0.906 101 Q HN 0.520 nan 8.270 nan 0.000 0.426 102 E N -0.936 119.181 120.200 -0.139 0.000 2.216 102 E HA 0.050 4.400 4.350 -0.000 0.000 0.192 102 E C 0.933 177.396 176.600 -0.228 0.000 0.973 102 E CA 0.319 56.615 56.400 -0.173 0.000 0.851 102 E CB 0.300 29.882 29.700 -0.197 0.000 0.804 102 E HN 0.212 nan 8.360 nan 0.000 0.477 103 K N 0.395 120.616 120.400 -0.297 0.000 2.417 103 K HA 0.114 4.434 4.320 -0.000 0.000 0.196 103 K C -0.107 176.169 176.600 -0.540 0.000 1.023 103 K CA 0.042 56.057 56.287 -0.453 0.000 1.122 103 K CB -0.024 32.119 32.500 -0.595 0.000 0.850 103 K HN 0.142 nan 8.250 nan 0.000 0.521 104 N N 0.441 118.956 118.700 -0.309 0.000 2.735 104 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 104 N C -0.769 174.613 175.510 -0.213 0.000 1.083 104 N CA -0.223 52.695 53.050 -0.221 0.000 0.703 104 N CB -0.862 37.508 38.487 -0.195 0.000 1.005 104 N HN 0.106 nan 8.380 nan 0.000 0.550 105 F N 0.046 119.952 119.950 -0.074 0.000 2.403 105 F HA 0.111 4.638 4.527 -0.000 0.000 0.320 105 F C 1.860 177.655 175.800 -0.009 0.000 1.176 105 F CA 0.121 58.097 58.000 -0.039 0.000 1.206 105 F CB 0.776 39.739 39.000 -0.062 0.000 1.235 105 F HN 0.105 nan 8.300 nan 0.000 0.565 106 Q N -0.575 119.394 119.800 0.281 0.000 2.477 106 Q HA 0.163 4.503 4.340 -0.000 0.000 0.252 106 Q C -0.614 175.474 176.000 0.147 0.000 0.869 106 Q CA 0.432 56.336 55.803 0.168 0.000 0.969 106 Q CB 0.953 29.777 28.738 0.145 0.000 1.144 106 Q HN 0.696 nan 8.270 nan 0.000 0.577 107 T N -0.451 114.194 114.554 0.150 0.000 2.861 107 T HA 0.692 5.042 4.350 -0.000 0.000 0.287 107 T C -0.609 174.139 174.700 0.080 0.000 1.003 107 T CA -0.612 61.557 62.100 0.116 0.000 0.977 107 T CB 1.733 70.673 68.868 0.119 0.000 0.996 107 T HN 0.195 nan 8.240 nan 0.000 0.448 108 G N 2.078 110.960 108.800 0.138 0.000 2.702 108 G HA2 0.575 4.535 3.960 -0.000 0.000 0.295 108 G HA3 0.575 4.535 3.960 -0.000 0.000 0.295 108 G C -0.868 174.239 174.900 0.345 0.000 1.446 108 G CA -0.565 44.672 45.100 0.230 0.000 0.983 108 G HN 0.615 nan 8.290 nan 0.000 0.520 109 I N 3.202 123.887 120.570 0.193 0.000 2.287 109 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 109 I C -0.544 175.562 176.117 -0.018 0.000 1.069 109 I CA -1.331 59.996 61.300 0.046 0.000 1.237 109 I CB 0.571 38.435 38.000 -0.226 0.000 1.418 109 I HN 0.288 nan 8.210 nan 0.000 0.481 110 F N 6.917 126.787 119.950 -0.134 0.000 2.438 110 F HA 0.262 4.789 4.527 0.000 0.000 0.356 110 F C 0.424 176.080 175.800 -0.241 0.000 1.099 110 F CA -0.354 57.401 58.000 -0.408 0.000 1.185 110 F CB 1.002 39.707 39.000 -0.491 0.000 1.115 110 F HN 0.110 nan 8.300 nan 0.000 0.526 111 V N 8.334 128.226 119.914 -0.036 0.000 2.225 111 V HA 0.126 4.246 4.120 -0.000 0.000 0.264 111 V C -0.571 175.529 176.094 0.010 0.000 1.067 111 V CA -0.806 61.356 62.300 -0.231 0.000 0.903 111 V CB -1.164 30.097 31.823 -0.936 0.000 1.136 111 V HN 0.583 nan 8.190 nan 0.000 0.456 112 Y N 1.932 122.295 120.300 0.105 0.000 2.314 112 Y HA 0.522 5.072 4.550 -0.000 0.000 0.334 112 Y C 0.981 176.899 175.900 0.030 0.000 1.266 112 Y CA -0.745 57.393 58.100 0.064 0.000 1.391 112 Y CB 0.751 39.154 38.460 -0.096 0.000 1.306 112 Y HN 0.546 nan 8.280 nan 0.000 0.558 113 Q N -0.293 119.606 119.800 0.165 0.000 2.135 113 Q HA 0.387 4.727 4.340 -0.000 0.000 0.222 113 Q C -0.868 175.199 176.000 0.112 0.000 0.808 113 Q CA 0.026 55.879 55.803 0.084 0.000 1.049 113 Q CB 0.316 29.118 28.738 0.107 0.000 1.168 113 Q HN 0.929 nan 8.270 nan 0.000 0.483 114 N N -0.532 118.287 118.700 0.199 0.000 3.132 114 N HA 0.139 4.879 4.740 -0.000 0.000 0.292 114 N C -1.160 174.461 175.510 0.185 0.000 0.904 114 N CA 0.343 53.482 53.050 0.148 0.000 1.334 114 N CB 0.687 39.228 38.487 0.089 0.000 1.159 114 N HN 0.276 nan 8.380 nan 0.000 1.241 115 N N 0.128 118.899 118.700 0.117 0.000 2.961 115 N HA 0.306 5.046 4.740 -0.000 0.000 0.245 115 N C -1.961 173.373 175.510 -0.294 0.000 1.404 115 N CA -0.563 52.463 53.050 -0.040 0.000 0.880 115 N CB 1.237 39.705 38.487 -0.031 0.000 1.461 115 N HN -0.053 nan 8.380 nan 0.000 0.510 116 I N 0.923 121.207 120.570 -0.477 0.000 2.377 116 I HA 0.335 4.505 4.170 -0.000 0.000 0.293 116 I C 0.460 176.407 176.117 -0.283 0.000 0.987 116 I CA -0.425 60.575 61.300 -0.501 0.000 1.185 116 I CB 1.155 38.716 38.000 -0.733 0.000 1.341 116 I HN 0.764 nan 8.210 nan 0.000 0.455 117 T N 3.521 117.947 114.554 -0.214 0.000 2.814 117 T HA 0.232 4.582 4.350 -0.000 0.000 0.297 117 T C -1.867 172.750 174.700 -0.138 0.000 0.956 117 T CA -1.430 60.586 62.100 -0.140 0.000 1.123 117 T CB 0.754 69.563 68.868 -0.099 0.000 0.902 117 T HN 0.340 nan 8.240 nan 0.000 0.528 118 P HA -0.047 nan 4.420 nan 0.000 0.227 118 P C 1.049 178.302 177.300 -0.077 0.000 1.145 118 P CA 0.635 63.678 63.100 -0.096 0.000 0.769 118 P CB -0.042 31.614 31.700 -0.072 0.000 0.769 119 S N -1.549 114.108 115.700 -0.072 0.000 2.562 119 S HA 0.158 4.628 4.470 -0.000 0.000 0.221 119 S C 1.724 176.291 174.600 -0.054 0.000 0.975 119 S CA 0.681 58.850 58.200 -0.052 0.000 0.918 119 S CB -0.171 63.005 63.200 -0.040 0.000 0.772 119 S HN 0.203 nan 8.310 nan 0.000 0.531 120 A N 0.996 123.764 122.820 -0.087 0.000 2.085 120 A HA 0.350 4.670 4.320 -0.000 0.000 0.208 120 A C 1.810 179.334 177.584 -0.100 0.000 1.191 120 A CA 0.063 52.042 52.037 -0.096 0.000 0.799 120 A CB -0.264 18.639 19.000 -0.161 0.000 0.877 120 A HN 0.416 nan 8.150 nan 0.000 0.473 121 M N -0.755 118.775 119.600 -0.117 0.000 2.476 121 M HA -0.000 4.480 4.480 -0.000 0.000 0.262 121 M C 1.370 177.640 176.300 -0.051 0.000 1.079 121 M CA 1.001 56.240 55.300 -0.101 0.000 1.104 121 M CB -0.120 32.408 32.600 -0.119 0.000 1.409 121 M HN 0.068 nan 8.290 nan 0.000 0.467 122 K N 0.176 120.552 120.400 -0.040 0.000 2.426 122 K HA 0.143 4.463 4.320 -0.000 0.000 0.193 122 K C 0.910 177.509 176.600 -0.001 0.000 1.028 122 K CA 0.480 56.756 56.287 -0.019 0.000 1.047 122 K CB 0.268 32.756 32.500 -0.020 0.000 0.821 122 K HN 0.139 nan 8.250 nan 0.000 0.513 123 L N 0.259 121.485 121.223 0.005 0.000 2.818 123 L HA 0.167 4.507 4.340 -0.000 0.000 0.243 123 L C 1.018 177.922 176.870 0.057 0.000 1.185 123 L CA 0.390 55.249 54.840 0.031 0.000 0.988 123 L CB -0.095 41.988 42.059 0.039 0.000 1.292 123 L HN -0.090 nan 8.230 nan 0.000 0.519 124 V N 1.206 121.147 119.914 0.044 0.000 2.326 124 V HA 0.008 4.128 4.120 -0.000 0.000 0.238 124 V C -0.915 175.219 176.094 0.066 0.000 1.038 124 V CA 1.016 63.357 62.300 0.069 0.000 1.032 124 V CB -0.983 30.865 31.823 0.041 0.000 0.675 124 V HN 0.281 nan 8.190 nan 0.000 0.467 125 P HA 0.072 nan 4.420 nan 0.000 0.258 125 P C 0.626 177.948 177.300 0.037 0.000 1.559 125 P CA 0.592 63.717 63.100 0.040 0.000 0.855 125 P CB -0.464 31.253 31.700 0.027 0.000 1.594 126 S N -0.715 115.011 115.700 0.043 0.000 2.540 126 S HA 0.131 4.601 4.470 -0.000 0.000 0.218 126 S C 0.842 175.464 174.600 0.036 0.000 0.977 126 S CA -0.330 57.892 58.200 0.036 0.000 0.918 126 S CB -0.360 62.861 63.200 0.034 0.000 0.806 126 S HN 0.156 nan 8.310 nan 0.000 0.496 127 I N -0.243 120.353 120.570 0.044 0.000 2.862 127 I HA 0.544 4.714 4.170 -0.000 0.000 0.285 127 I C -3.515 172.626 176.117 0.040 0.000 1.339 127 I CA -2.540 58.783 61.300 0.039 0.000 1.002 127 I CB -0.321 37.704 38.000 0.041 0.000 1.618 127 I HN -0.195 nan 8.210 nan 0.000 0.593 128 P HA 0.358 nan 4.420 nan 0.000 0.274 128 P C -1.624 175.694 177.300 0.030 0.000 1.231 128 P CA -0.739 62.382 63.100 0.035 0.000 0.790 128 P CB 0.223 31.941 31.700 0.030 0.000 0.951 129 P HA 0.135 nan 4.420 nan 0.000 0.249 129 P C 0.093 177.425 177.300 0.053 0.000 1.229 129 P CA 0.198 63.323 63.100 0.042 0.000 0.788 129 P CB 0.040 31.765 31.700 0.041 0.000 1.072 130 A N 0.379 123.233 122.820 0.057 0.000 2.483 130 A HA 0.399 4.719 4.320 -0.000 0.000 0.238 130 A C 0.264 177.896 177.584 0.080 0.000 1.070 130 A CA 0.501 52.582 52.037 0.073 0.000 0.770 130 A CB -0.178 18.866 19.000 0.072 0.000 1.008 130 A HN 0.173 nan 8.150 nan 0.000 0.497 131 T N 1.840 116.451 114.554 0.095 0.000 2.885 131 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 131 T C -0.401 174.385 174.700 0.142 0.000 1.019 131 T CA -0.086 62.076 62.100 0.104 0.000 1.010 131 T CB 1.024 69.946 68.868 0.090 0.000 1.022 131 T HN 0.447 nan 8.240 nan 0.000 0.466 132 I N 2.068 122.738 120.570 0.165 0.000 2.498 132 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 132 I C -0.280 175.962 176.117 0.208 0.000 1.032 132 I CA -0.704 60.744 61.300 0.247 0.000 1.073 132 I CB 2.109 40.311 38.000 0.336 0.000 1.251 132 I HN 0.561 nan 8.210 nan 0.000 0.426 133 E N 4.551 124.901 120.200 0.251 0.000 2.185 133 E HA 0.307 4.657 4.350 -0.000 0.000 0.261 133 E C -0.862 175.910 176.600 0.287 0.000 0.879 133 E CA -0.723 55.819 56.400 0.238 0.000 0.756 133 E CB 1.792 31.707 29.700 0.358 0.000 1.152 133 E HN 0.569 nan 8.360 nan 0.000 0.416 134 T N 0.235 114.854 114.554 0.108 0.000 2.780 134 T HA 0.468 4.818 4.350 -0.000 0.000 0.294 134 T C -0.379 174.349 174.700 0.047 0.000 0.949 134 T CA -0.433 61.755 62.100 0.147 0.000 1.074 134 T CB 0.131 69.000 68.868 0.001 0.000 0.910 134 T HN 0.168 nan 8.240 nan 0.000 0.501 135 F N 2.472 122.431 119.950 0.015 0.000 2.518 135 F HA 0.422 4.949 4.527 -0.000 0.000 0.323 135 F C 0.476 175.837 175.800 -0.733 0.000 1.129 135 F CA -1.156 56.702 58.000 -0.236 0.000 0.920 135 F CB 1.865 40.743 39.000 -0.204 0.000 1.160 135 F HN 0.548 nan 8.300 nan 0.000 0.440 136 N N 2.134 120.417 118.700 -0.694 0.000 2.513 136 N HA 0.085 4.825 4.740 -0.000 0.000 0.274 136 N C 0.690 175.986 175.510 -0.358 0.000 1.189 136 N CA 0.154 52.679 53.050 -0.875 0.000 0.975 136 N CB 1.108 39.292 38.487 -0.505 0.000 1.157 136 N HN 0.739 nan 8.380 nan 0.000 0.465 137 E N 1.180 121.217 120.200 -0.270 0.000 2.371 137 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 137 E C 1.040 177.608 176.600 -0.052 0.000 1.012 137 E CA 0.321 56.663 56.400 -0.097 0.000 0.860 137 E CB 0.137 29.829 29.700 -0.013 0.000 0.811 137 E HN 0.653 nan 8.360 nan 0.000 0.502 138 A N 0.930 123.709 122.820 -0.069 0.000 2.119 138 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 138 A C 2.079 179.637 177.584 -0.043 0.000 1.152 138 A CA 1.061 53.075 52.037 -0.040 0.000 0.708 138 A CB 0.001 18.983 19.000 -0.030 0.000 0.805 138 A HN 0.217 nan 8.150 nan 0.000 0.460 139 A N -1.383 121.405 122.820 -0.053 0.000 2.348 139 A HA 0.546 4.866 4.320 -0.000 0.000 0.224 139 A C 1.301 178.878 177.584 -0.012 0.000 1.227 139 A CA 0.148 52.164 52.037 -0.035 0.000 0.885 139 A CB -0.069 18.910 19.000 -0.036 0.000 0.933 139 A HN 0.370 nan 8.150 nan 0.000 0.506 140 L N -0.770 120.441 121.223 -0.020 0.000 2.906 140 L HA 0.121 4.461 4.340 -0.000 0.000 0.255 140 L C 1.410 178.256 176.870 -0.040 0.000 1.166 140 L CA 0.003 54.831 54.840 -0.020 0.000 0.977 140 L CB 0.900 42.945 42.059 -0.023 0.000 1.313 140 L HN 0.155 nan 8.230 nan 0.000 0.549 141 V N -0.376 119.512 119.914 -0.042 0.000 2.427 141 V HA -0.079 4.041 4.120 -0.000 0.000 0.248 141 V C 0.844 176.884 176.094 -0.090 0.000 1.051 141 V CA 0.921 63.191 62.300 -0.051 0.000 1.048 141 V CB -0.130 31.672 31.823 -0.034 0.000 0.666 141 V HN 0.159 nan 8.190 nan 0.000 0.456 142 V N -0.672 119.185 119.914 -0.095 0.000 2.823 142 V HA 0.447 4.567 4.120 -0.000 0.000 0.312 142 V C -0.352 175.649 176.094 -0.155 0.000 1.072 142 V CA -1.094 61.129 62.300 -0.128 0.000 0.937 142 V CB 1.829 33.593 31.823 -0.098 0.000 1.013 142 V HN 0.232 nan 8.190 nan 0.000 0.430 143 N N 2.378 120.935 118.700 -0.239 0.000 2.411 143 N HA 0.229 4.969 4.740 -0.000 0.000 0.259 143 N C 1.168 176.546 175.510 -0.220 0.000 1.103 143 N CA -0.176 52.695 53.050 -0.297 0.000 0.954 143 N CB 1.224 39.376 38.487 -0.559 0.000 1.085 143 N HN 0.838 nan 8.380 nan 0.000 0.485 144 I N 1.243 121.677 120.570 -0.226 0.000 2.286 144 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 144 I C 1.802 177.847 176.117 -0.120 0.000 1.115 144 I CA 1.235 62.434 61.300 -0.169 0.000 1.392 144 I CB -0.863 37.028 38.000 -0.182 0.000 1.065 144 I HN 0.392 nan 8.210 nan 0.000 0.418 145 T N -2.331 112.075 114.554 -0.248 0.000 3.051 145 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 145 T C 1.536 176.289 174.700 0.088 0.000 1.127 145 T CA 1.136 63.158 62.100 -0.129 0.000 1.107 145 T CB -0.730 67.974 68.868 -0.274 0.000 0.898 145 T HN 0.429 nan 8.240 nan 0.000 0.517 146 H N 0.020 119.044 119.070 -0.077 0.000 2.502 146 H HA 0.222 4.778 4.556 -0.000 0.000 0.283 146 H C 0.827 176.169 175.328 0.023 0.000 1.015 146 H CA 0.078 56.111 56.048 -0.025 0.000 1.298 146 H CB -0.565 29.179 29.762 -0.030 0.000 1.411 146 H HN 0.544 nan 8.280 nan 0.000 0.556 147 H N 0.873 119.971 119.070 0.046 0.000 2.790 147 H HA -0.015 4.541 4.556 -0.000 0.000 0.358 147 H C 1.401 176.727 175.328 -0.003 0.000 1.103 147 H CA 0.376 56.430 56.048 0.010 0.000 1.426 147 H CB 0.651 30.408 29.762 -0.008 0.000 1.424 147 H HN 0.238 nan 8.280 nan 0.000 0.599 148 E N 2.675 122.547 120.200 -0.547 0.000 2.095 148 E HA -0.275 4.075 4.350 -0.000 0.000 0.212 148 E C 2.085 178.558 176.600 -0.211 0.000 1.044 148 E CA 2.168 58.348 56.400 -0.367 0.000 0.857 148 E CB -0.040 29.408 29.700 -0.420 0.000 0.764 148 E HN 0.636 nan 8.360 nan 0.000 0.462 149 L N 0.666 121.766 121.223 -0.203 0.000 2.017 149 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 149 L C 1.033 177.924 176.870 0.035 0.000 1.073 149 L CA 0.319 55.148 54.840 -0.019 0.000 0.745 149 L CB -0.432 41.673 42.059 0.075 0.000 0.894 149 L HN -0.044 nan 8.230 nan 0.000 0.432 150 V N 1.130 121.094 119.914 0.084 0.000 2.493 150 V HA 0.085 4.205 4.120 -0.000 0.000 0.292 150 V C -1.934 174.203 176.094 0.073 0.000 1.016 150 V CA -1.106 61.255 62.300 0.102 0.000 1.097 150 V CB -0.453 31.427 31.823 0.094 0.000 0.947 150 V HN 0.110 nan 8.190 nan 0.000 0.479 151 P HA 0.398 nan 4.420 nan 0.000 0.284 151 P C -1.003 176.334 177.300 0.062 0.000 1.287 151 P CA -1.279 61.829 63.100 0.014 0.000 0.824 151 P CB 0.706 32.372 31.700 -0.057 0.000 1.180 152 K N 0.354 120.763 120.400 0.016 0.000 2.383 152 K HA 0.253 4.573 4.320 -0.000 0.000 0.286 152 K C -0.640 175.973 176.600 0.023 0.000 1.051 152 K CA -0.136 56.191 56.287 0.065 0.000 0.974 152 K CB -0.378 32.143 32.500 0.034 0.000 0.968 152 K HN 0.409 nan 8.250 nan 0.000 0.475 153 H N 2.301 121.376 119.070 0.008 0.000 2.473 153 H HA 0.347 4.903 4.556 0.000 0.000 0.327 153 H C -0.375 174.968 175.328 0.026 0.000 1.105 153 H CA -0.694 55.358 56.048 0.007 0.000 1.280 153 H CB 1.019 30.801 29.762 0.033 0.000 1.450 153 H HN 0.452 nan 8.280 nan 0.000 0.492 154 I N 2.451 123.079 120.570 0.096 0.000 2.468 154 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 154 I C 0.267 176.446 176.117 0.104 0.000 1.038 154 I CA -0.602 60.749 61.300 0.086 0.000 1.083 154 I CB 1.269 39.298 38.000 0.047 0.000 1.223 154 I HN 0.491 nan 8.210 nan 0.000 0.443 155 R N 5.699 126.271 120.500 0.120 0.000 2.590 155 R HA 0.480 4.820 4.340 -0.000 0.000 0.274 155 R C -0.789 175.663 176.300 0.254 0.000 1.061 155 R CA -0.162 56.030 56.100 0.153 0.000 1.081 155 R CB 0.737 31.082 30.300 0.075 0.000 0.984 155 R HN 0.635 nan 8.270 nan 0.000 0.448 156 L N 0.775 122.160 121.223 0.271 0.000 2.303 156 L HA 0.639 4.979 4.340 -0.000 0.000 0.266 156 L C -0.159 176.866 176.870 0.259 0.000 1.011 156 L CA -1.041 53.946 54.840 0.246 0.000 0.818 156 L CB 1.844 43.999 42.059 0.160 0.000 1.326 156 L HN 0.601 nan 8.230 nan 0.000 0.435 157 S N -0.768 114.905 115.700 -0.046 0.000 2.601 157 S HA 0.237 4.707 4.470 -0.000 0.000 0.271 157 S C 1.133 175.705 174.600 -0.047 0.000 1.305 157 S CA -0.108 57.942 58.200 -0.250 0.000 1.022 157 S CB 1.291 64.149 63.200 -0.571 0.000 0.940 157 S HN 0.915 nan 8.310 nan 0.000 0.525 158 S N 0.779 116.479 115.700 -0.001 0.000 2.419 158 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 158 S C 0.885 175.478 174.600 -0.011 0.000 1.019 158 S CA 1.498 59.712 58.200 0.023 0.000 0.982 158 S CB -0.742 62.484 63.200 0.043 0.000 0.789 158 S HN 0.783 nan 8.310 nan 0.000 0.490 159 D N 1.496 121.867 120.400 -0.049 0.000 2.194 159 D HA 0.052 4.692 4.640 -0.000 0.000 0.204 159 D C 2.001 178.276 176.300 -0.041 0.000 0.964 159 D CA 0.895 54.867 54.000 -0.047 0.000 0.846 159 D CB -0.169 40.591 40.800 -0.066 0.000 0.962 159 D HN 0.624 nan 8.370 nan 0.000 0.490 160 E N 0.013 120.185 120.200 -0.046 0.000 2.299 160 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 160 E C 1.730 178.324 176.600 -0.009 0.000 0.998 160 E CA 0.194 56.579 56.400 -0.026 0.000 0.851 160 E CB 0.307 29.995 29.700 -0.019 0.000 0.795 160 E HN 0.151 nan 8.360 nan 0.000 0.492 161 K N 1.448 121.850 120.400 0.003 0.000 1.973 161 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 161 K C 2.224 178.819 176.600 -0.010 0.000 1.047 161 K CA 0.966 57.257 56.287 0.008 0.000 0.937 161 K CB -0.000 32.517 32.500 0.029 0.000 0.721 161 K HN -0.080 nan 8.250 nan 0.000 0.440 162 R N 0.667 121.163 120.500 -0.007 0.000 2.139 162 R HA -0.212 4.128 4.340 -0.000 0.000 0.243 162 R C 2.128 178.418 176.300 -0.018 0.000 1.145 162 R CA 1.984 58.078 56.100 -0.010 0.000 0.976 162 R CB -0.121 30.174 30.300 -0.008 0.000 0.866 162 R HN 0.293 nan 8.270 nan 0.000 0.449 163 E N 0.308 120.493 120.200 -0.025 0.000 2.106 163 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 163 E C 1.810 178.386 176.600 -0.041 0.000 0.984 163 E CA 0.915 57.295 56.400 -0.033 0.000 0.806 163 E CB -0.165 29.516 29.700 -0.033 0.000 0.750 163 E HN 0.237 nan 8.360 nan 0.000 0.458 164 L N -0.108 121.086 121.223 -0.048 0.000 2.044 164 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 164 L C 2.084 178.948 176.870 -0.010 0.000 1.075 164 L CA 1.121 55.922 54.840 -0.065 0.000 0.747 164 L CB -0.220 41.728 42.059 -0.185 0.000 0.903 164 L HN 0.264 nan 8.230 nan 0.000 0.435 165 L N -0.424 120.788 121.223 -0.019 0.000 2.362 165 L HA -0.196 4.144 4.340 -0.000 0.000 0.219 165 L C 2.309 179.186 176.870 0.011 0.000 1.134 165 L CA 1.461 56.300 54.840 -0.001 0.000 0.807 165 L CB -0.689 41.367 42.059 -0.005 0.000 0.927 165 L HN 0.425 nan 8.230 nan 0.000 0.447 166 K N -0.876 119.524 120.400 0.000 0.000 2.287 166 K HA 0.025 4.345 4.320 -0.000 0.000 0.199 166 K C 2.011 178.603 176.600 -0.013 0.000 1.061 166 K CA -0.162 56.123 56.287 -0.005 0.000 0.976 166 K CB 0.483 32.974 32.500 -0.014 0.000 0.898 166 K HN 0.032 nan 8.250 nan 0.000 0.492 167 R N -0.439 120.039 120.500 -0.037 0.000 2.236 167 R HA -0.014 4.326 4.340 -0.000 0.000 0.208 167 R C 0.975 177.180 176.300 -0.157 0.000 1.036 167 R CA 0.874 56.912 56.100 -0.103 0.000 1.001 167 R CB -0.013 30.199 30.300 -0.146 0.000 0.896 167 R HN 0.307 nan 8.270 nan 0.000 0.464 168 Y N 1.270 121.531 120.300 -0.064 0.000 2.458 168 Y HA 0.105 4.655 4.550 -0.000 0.000 0.256 168 Y C 0.232 176.110 175.900 -0.037 0.000 1.159 168 Y CA -0.450 57.618 58.100 -0.054 0.000 1.261 168 Y CB 0.395 38.807 38.460 -0.080 0.000 1.119 168 Y HN 0.021 nan 8.280 nan 0.000 0.524 169 R N 0.195 120.752 120.500 0.094 0.000 3.127 169 R HA -0.217 4.123 4.340 -0.000 0.000 0.247 169 R C -1.450 174.880 176.300 0.049 0.000 0.896 169 R CA 0.355 56.486 56.100 0.051 0.000 0.624 169 R CB -2.825 27.494 30.300 0.032 0.000 1.154 169 R HN 0.362 nan 8.270 nan 0.000 0.474 170 L N 0.631 121.878 121.223 0.041 0.000 2.335 170 L HA 0.565 4.905 4.340 -0.000 0.000 0.268 170 L C 0.647 177.524 176.870 0.012 0.000 1.016 170 L CA -1.266 53.587 54.840 0.021 0.000 0.805 170 L CB 1.319 43.379 42.059 0.002 0.000 1.311 170 L HN 0.232 nan 8.230 nan 0.000 0.456 171 K N 0.116 120.520 120.400 0.007 0.000 2.123 171 K HA 0.180 4.500 4.320 -0.000 0.000 0.259 171 K C 0.439 177.042 176.600 0.005 0.000 0.960 171 K CA -0.481 55.810 56.287 0.006 0.000 0.872 171 K CB 2.069 34.573 32.500 0.007 0.000 1.079 171 K HN 0.469 nan 8.250 nan 0.000 0.440 172 E N 0.879 121.083 120.200 0.007 0.000 2.113 172 E HA -0.321 4.029 4.350 -0.000 0.000 0.210 172 E C 1.560 178.166 176.600 0.011 0.000 1.040 172 E CA 2.647 59.053 56.400 0.010 0.000 0.847 172 E CB 0.090 29.798 29.700 0.013 0.000 0.755 172 E HN 0.673 nan 8.360 nan 0.000 0.459 173 S N -0.222 115.484 115.700 0.010 0.000 2.406 173 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 173 S C 1.809 176.414 174.600 0.008 0.000 1.020 173 S CA 0.845 59.052 58.200 0.011 0.000 0.965 173 S CB -0.210 62.996 63.200 0.010 0.000 0.798 173 S HN 0.291 nan 8.310 nan 0.000 0.488 174 Q N 0.531 120.334 119.800 0.004 0.000 2.439 174 Q HA 0.170 4.510 4.340 -0.000 0.000 0.211 174 Q C 0.286 176.282 176.000 -0.006 0.000 0.978 174 Q CA 0.320 56.123 55.803 -0.001 0.000 0.897 174 Q CB -0.378 28.359 28.738 -0.002 0.000 0.956 174 Q HN 0.565 nan 8.270 nan 0.000 0.483 175 L N 1.792 123.012 121.223 -0.005 0.000 2.439 175 L HA 0.155 4.495 4.340 -0.000 0.000 0.269 175 L C -2.021 174.858 176.870 0.014 0.000 1.179 175 L CA -2.069 52.769 54.840 -0.005 0.000 0.828 175 L CB 0.410 42.472 42.059 0.005 0.000 1.106 175 L HN -0.094 nan 8.230 nan 0.000 0.467 176 P HA 0.100 nan 4.420 nan 0.000 0.266 176 P C -1.167 176.157 177.300 0.039 0.000 1.195 176 P CA 0.148 63.266 63.100 0.031 0.000 0.768 176 P CB 0.499 32.222 31.700 0.038 0.000 0.838 177 R N 1.807 122.329 120.500 0.036 0.000 2.787 177 R HA 0.744 5.084 4.340 -0.000 0.000 0.271 177 R C -0.322 176.004 176.300 0.043 0.000 0.993 177 R CA -0.940 55.183 56.100 0.038 0.000 0.993 177 R CB 1.652 31.970 30.300 0.030 0.000 1.155 177 R HN 0.456 nan 8.270 nan 0.000 0.486 178 I N 0.866 121.465 120.570 0.048 0.000 2.689 178 I HA 0.230 4.400 4.170 -0.000 0.000 0.299 178 I C -0.569 175.571 176.117 0.038 0.000 1.059 178 I CA -0.931 60.399 61.300 0.050 0.000 1.055 178 I CB 1.933 39.976 38.000 0.070 0.000 1.243 178 I HN 0.428 nan 8.210 nan 0.000 0.425 179 Q N 5.037 124.855 119.800 0.029 0.000 2.417 179 Q HA 0.164 4.504 4.340 -0.000 0.000 0.241 179 Q C 0.558 176.567 176.000 0.015 0.000 1.008 179 Q CA 0.077 55.890 55.803 0.017 0.000 0.901 179 Q CB 0.985 29.728 28.738 0.008 0.000 1.259 179 Q HN 0.637 nan 8.270 nan 0.000 0.489 180 R N 0.785 121.290 120.500 0.008 0.000 2.093 180 R HA 0.027 4.367 4.340 -0.000 0.000 0.224 180 R C 0.959 177.254 176.300 -0.008 0.000 1.101 180 R CA 1.172 57.276 56.100 0.006 0.000 0.979 180 R CB 0.159 30.461 30.300 0.004 0.000 0.877 180 R HN 0.617 nan 8.270 nan 0.000 0.441 181 A N 0.655 123.463 122.820 -0.020 0.000 2.507 181 A HA 0.072 4.392 4.320 -0.000 0.000 0.270 181 A C -0.386 177.176 177.584 -0.036 0.000 1.318 181 A CA -0.421 51.590 52.037 -0.043 0.000 0.924 181 A CB -0.046 18.923 19.000 -0.053 0.000 1.061 181 A HN 0.193 nan 8.150 nan 0.000 0.516 182 D N 0.871 121.261 120.400 -0.016 0.000 2.458 182 D HA 0.076 4.716 4.640 -0.000 0.000 0.243 182 D C -1.455 174.834 176.300 -0.018 0.000 1.146 182 D CA -1.338 52.654 54.000 -0.013 0.000 0.877 182 D CB 1.294 42.095 40.800 0.002 0.000 1.176 182 D HN 0.014 nan 8.370 nan 0.000 0.461 183 P HA -0.204 nan 4.420 nan 0.000 0.217 183 P C 1.494 178.784 177.300 -0.017 0.000 1.158 183 P CA 0.957 64.042 63.100 -0.026 0.000 0.887 183 P CB 0.252 31.922 31.700 -0.049 0.000 0.792 184 V N -0.387 119.472 119.914 -0.091 0.000 2.379 184 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 184 V C 2.470 178.536 176.094 -0.047 0.000 1.044 184 V CA 1.989 64.179 62.300 -0.183 0.000 1.036 184 V CB -1.880 29.615 31.823 -0.546 0.000 0.664 184 V HN 0.088 nan 8.190 nan 0.000 0.453 185 A N -0.190 122.615 122.820 -0.025 0.000 2.015 185 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 185 A C 2.205 179.838 177.584 0.082 0.000 1.163 185 A CA 1.416 53.472 52.037 0.032 0.000 0.646 185 A CB -0.487 18.533 19.000 0.032 0.000 0.806 185 A HN 0.516 nan 8.150 nan 0.000 0.448 186 L N -2.390 118.898 121.223 0.108 0.000 2.156 186 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 186 L C 2.407 179.518 176.870 0.401 0.000 1.095 186 L CA 1.179 56.135 54.840 0.194 0.000 0.770 186 L CB -0.452 41.643 42.059 0.059 0.000 0.914 186 L HN 0.602 nan 8.230 nan 0.000 0.439 187 Y N 0.150 120.545 120.300 0.157 0.000 2.574 187 Y HA -0.104 4.446 4.550 0.000 0.000 0.294 187 Y C 1.659 177.549 175.900 -0.016 0.000 1.142 187 Y CA 1.132 59.265 58.100 0.054 0.000 1.314 187 Y CB 0.179 38.629 38.460 -0.015 0.000 0.991 187 Y HN 0.081 nan 8.280 nan 0.000 0.555 188 L N -1.444 119.809 121.223 0.050 0.000 2.948 188 L HA 0.408 4.748 4.340 -0.000 0.000 0.259 188 L C 0.944 177.794 176.870 -0.034 0.000 1.136 188 L CA 0.254 55.064 54.840 -0.050 0.000 0.959 188 L CB 0.537 42.613 42.059 0.029 0.000 1.370 188 L HN 0.064 nan 8.230 nan 0.000 0.552 189 G N 2.294 111.117 108.800 0.038 0.000 2.623 189 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.281 189 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.281 189 G C -0.768 174.147 174.900 0.025 0.000 1.087 189 G CA -0.591 44.536 45.100 0.046 0.000 1.244 189 G HN -0.022 nan 8.290 nan 0.000 0.544 190 L N 1.543 122.791 121.223 0.041 0.000 2.265 190 L HA 0.513 4.853 4.340 -0.000 0.000 0.289 190 L C 0.934 177.828 176.870 0.040 0.000 1.033 190 L CA -0.368 54.495 54.840 0.039 0.000 0.814 190 L CB 1.115 43.205 42.059 0.051 0.000 1.203 190 L HN 0.448 nan 8.230 nan 0.000 0.423 191 K N 2.386 122.809 120.400 0.040 0.000 2.362 191 K HA 0.437 4.757 4.320 -0.000 0.000 0.245 191 K C 0.203 176.829 176.600 0.043 0.000 1.040 191 K CA -0.797 55.514 56.287 0.040 0.000 0.961 191 K CB 0.962 33.487 32.500 0.041 0.000 1.252 191 K HN 0.518 nan 8.250 nan 0.000 0.503 192 R N -0.313 120.210 120.500 0.039 0.000 2.401 192 R HA 0.232 4.572 4.340 -0.000 0.000 0.299 192 R C 0.449 176.775 176.300 0.043 0.000 1.064 192 R CA 0.527 56.650 56.100 0.038 0.000 1.000 192 R CB 0.252 30.570 30.300 0.031 0.000 0.973 192 R HN 0.780 nan 8.270 nan 0.000 0.438 193 G N 1.716 110.544 108.800 0.047 0.000 2.284 193 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 193 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 193 G C -0.254 174.686 174.900 0.066 0.000 1.009 193 G CA -0.305 44.826 45.100 0.051 0.000 0.625 193 G HN 0.610 nan 8.290 nan 0.000 0.501 194 E N 1.171 121.414 120.200 0.072 0.000 2.290 194 E HA 0.470 4.820 4.350 -0.000 0.000 0.277 194 E C 0.176 176.834 176.600 0.095 0.000 1.035 194 E CA 0.007 56.462 56.400 0.090 0.000 0.873 194 E CB 1.981 31.727 29.700 0.077 0.000 1.029 194 E HN 0.336 nan 8.360 nan 0.000 0.419 195 V N 2.971 122.956 119.914 0.118 0.000 2.667 195 V HA 0.393 4.513 4.120 -0.000 0.000 0.308 195 V C 0.404 176.588 176.094 0.150 0.000 1.048 195 V CA -0.974 61.406 62.300 0.132 0.000 0.928 195 V CB 1.732 33.643 31.823 0.147 0.000 1.004 195 V HN 0.494 nan 8.190 nan 0.000 0.444 196 V N 0.791 120.788 119.914 0.139 0.000 2.881 196 V HA 0.719 4.839 4.120 -0.000 0.000 0.316 196 V C -0.449 175.666 176.094 0.036 0.000 1.070 196 V CA -0.906 61.462 62.300 0.112 0.000 0.976 196 V CB 1.694 33.600 31.823 0.137 0.000 1.038 196 V HN 0.921 nan 8.190 nan 0.000 0.446 197 K N 2.496 122.858 120.400 -0.064 0.000 2.221 197 K HA 0.737 5.057 4.320 -0.000 0.000 0.258 197 K C -1.506 174.885 176.600 -0.349 0.000 0.944 197 K CA -0.837 55.237 56.287 -0.354 0.000 0.823 197 K CB 1.724 34.074 32.500 -0.251 0.000 1.113 197 K HN 0.848 nan 8.250 nan 0.000 0.431 198 I N 5.708 125.983 120.570 -0.492 0.000 2.439 198 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 198 I C -0.454 175.443 176.117 -0.367 0.000 1.021 198 I CA -0.694 60.340 61.300 -0.443 0.000 1.091 198 I CB 1.828 39.534 38.000 -0.490 0.000 1.242 198 I HN 0.516 nan 8.210 nan 0.000 0.439 199 I N 6.857 127.272 120.570 -0.257 0.000 2.318 199 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 199 I C 0.536 176.586 176.117 -0.111 0.000 1.127 199 I CA -0.430 60.765 61.300 -0.175 0.000 1.243 199 I CB -0.052 37.877 38.000 -0.118 0.000 1.498 199 I HN 0.595 nan 8.210 nan 0.000 0.535 200 R N 4.005 124.450 120.500 -0.091 0.000 2.459 200 R HA 0.511 4.851 4.340 -0.000 0.000 0.281 200 R C -0.688 175.626 176.300 0.024 0.000 1.050 200 R CA -0.815 55.271 56.100 -0.024 0.000 1.055 200 R CB 1.164 31.469 30.300 0.007 0.000 1.045 200 R HN 0.080 nan 8.270 nan 0.000 0.495 201 K N 1.547 121.955 120.400 0.014 0.000 2.183 201 K HA 0.252 4.572 4.320 -0.000 0.000 0.274 201 K C -0.750 175.863 176.600 0.020 0.000 1.009 201 K CA -0.475 55.822 56.287 0.017 0.000 0.888 201 K CB 1.892 34.391 32.500 -0.002 0.000 1.078 201 K HN 0.712 nan 8.250 nan 0.000 0.459 202 S N 1.011 116.725 115.700 0.023 0.000 2.536 202 S HA 0.167 4.637 4.470 -0.000 0.000 0.287 202 S C 0.479 175.076 174.600 -0.005 0.000 1.101 202 S CA -0.717 57.486 58.200 0.006 0.000 0.950 202 S CB 1.022 64.224 63.200 0.002 0.000 1.056 202 S HN 0.594 nan 8.310 nan 0.000 0.481 203 E N 1.880 122.071 120.200 -0.015 0.000 2.511 203 E HA 0.031 4.381 4.350 -0.000 0.000 0.196 203 E C 1.085 177.674 176.600 -0.018 0.000 1.066 203 E CA 0.725 57.116 56.400 -0.015 0.000 0.871 203 E CB -0.009 29.681 29.700 -0.017 0.000 0.863 203 E HN 0.514 nan 8.360 nan 0.000 0.520 204 T N -0.241 114.298 114.554 -0.025 0.000 3.046 204 T HA 0.039 4.389 4.350 -0.000 0.000 0.242 204 T C 0.532 175.223 174.700 -0.015 0.000 1.018 204 T CA 0.626 62.710 62.100 -0.028 0.000 1.131 204 T CB 0.233 69.071 68.868 -0.049 0.000 0.904 204 T HN 0.258 nan 8.240 nan 0.000 0.459 205 S N -0.574 115.122 115.700 -0.006 0.000 2.547 205 S HA 0.615 5.085 4.470 -0.000 0.000 0.281 205 S C 1.403 176.019 174.600 0.027 0.000 1.118 205 S CA -0.030 58.179 58.200 0.015 0.000 0.947 205 S CB 1.292 64.510 63.200 0.030 0.000 1.053 205 S HN 0.315 nan 8.310 nan 0.000 0.482 206 G N 3.146 111.959 108.800 0.023 0.000 2.759 206 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.224 206 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.224 206 G C 0.590 175.511 174.900 0.034 0.000 1.173 206 G CA 0.950 46.063 45.100 0.022 0.000 0.770 206 G HN 0.834 nan 8.290 nan 0.000 0.626 207 R N -2.250 118.281 120.500 0.053 0.000 2.902 207 R HA 0.636 4.976 4.340 -0.000 0.000 0.258 207 R C -1.665 174.726 176.300 0.153 0.000 1.071 207 R CA -0.849 55.291 56.100 0.067 0.000 1.024 207 R CB 1.951 32.272 30.300 0.036 0.000 1.184 207 R HN 0.263 nan 8.270 nan 0.000 0.492 208 Y N -0.314 119.972 120.300 -0.023 0.000 2.390 208 Y HA 0.457 5.007 4.550 0.000 0.000 0.324 208 Y C -1.756 174.116 175.900 -0.047 0.000 1.151 208 Y CA -0.838 57.251 58.100 -0.017 0.000 1.053 208 Y CB 1.531 39.980 38.460 -0.017 0.000 1.277 208 Y HN 0.796 nan 8.280 nan 0.000 0.432 209 A N 4.094 126.539 122.820 -0.625 0.000 2.320 209 A HA 0.681 5.001 4.320 -0.000 0.000 0.287 209 A C -0.407 176.588 177.584 -0.980 0.000 1.181 209 A CA -0.033 51.630 52.037 -0.622 0.000 0.831 209 A CB 0.624 19.482 19.000 -0.235 0.000 1.102 209 A HN 0.671 nan 8.150 nan 0.000 0.513 210 S N 0.881 116.084 115.700 -0.828 0.000 2.566 210 S HA 0.783 5.253 4.470 -0.000 0.000 0.298 210 S C -1.521 172.645 174.600 -0.723 0.000 1.083 210 S CA -0.336 57.506 58.200 -0.597 0.000 0.978 210 S CB 0.622 63.614 63.200 -0.347 0.000 1.073 210 S HN 0.499 nan 8.310 nan 0.000 0.491 211 Y N 1.608 121.821 120.300 -0.146 0.000 2.442 211 Y HA 0.591 5.141 4.550 -0.000 0.000 0.344 211 Y C 0.147 176.018 175.900 -0.047 0.000 0.976 211 Y CA -0.875 57.174 58.100 -0.086 0.000 1.040 211 Y CB 1.788 40.197 38.460 -0.086 0.000 1.228 211 Y HN 0.444 nan 8.280 nan 0.000 0.451 212 R N 3.368 123.938 120.500 0.117 0.000 2.502 212 R HA 0.450 4.790 4.340 -0.000 0.000 0.298 212 R C -1.445 174.914 176.300 0.098 0.000 1.018 212 R CA -0.868 55.286 56.100 0.089 0.000 0.899 212 R CB 2.559 32.900 30.300 0.068 0.000 1.181 212 R HN 0.708 nan 8.270 nan 0.000 0.444 213 I N 1.756 122.374 120.570 0.081 0.000 2.575 213 I HA 0.105 4.275 4.170 -0.000 0.000 0.285 213 I C -0.041 176.112 176.117 0.060 0.000 1.085 213 I CA -0.169 61.173 61.300 0.070 0.000 1.403 213 I CB 0.881 38.913 38.000 0.053 0.000 1.409 213 I HN 0.728 nan 8.210 nan 0.000 0.557 214 C N 9.073 128.409 119.300 0.059 0.000 2.464 214 C HA 0.418 4.878 4.460 -0.000 0.000 0.370 214 C C 0.401 175.415 174.990 0.039 0.000 1.267 214 C CA -0.701 58.347 59.018 0.050 0.000 1.781 214 C CB -1.129 26.642 27.740 0.051 0.000 2.431 214 C HN 0.826 nan 8.230 nan 0.000 0.556 215 M N 0.000 119.619 119.600 0.032 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.315 55.300 0.025 0.000 0.988 215 M CB 0.000 32.613 32.600 0.022 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411