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 2z6a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP AQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.139 0.000 1.302 2 I N 1.944 122.431 120.570 -0.138 0.000 2.499 2 I HA 0.330 4.500 4.170 -0.001 0.000 0.296 2 I C 0.178 176.233 176.117 -0.103 0.000 0.992 2 I CA 0.280 61.506 61.300 -0.123 0.000 1.297 2 I CB 1.453 39.331 38.000 -0.203 0.000 1.410 2 I HN 0.704 nan 8.210 nan 0.000 0.507 3 E N 6.596 126.755 120.200 -0.069 0.000 2.283 3 E HA 0.370 4.719 4.350 -0.001 0.000 0.278 3 E C -1.287 175.280 176.600 -0.056 0.000 1.027 3 E CA -0.290 56.081 56.400 -0.048 0.000 0.843 3 E CB 0.758 30.441 29.700 -0.028 0.000 1.062 3 E HN 0.440 nan 8.360 nan 0.000 0.401 4 I N 4.758 125.308 120.570 -0.034 0.000 2.466 4 I HA 0.175 4.345 4.170 -0.001 0.000 0.289 4 I C 0.635 176.768 176.117 0.026 0.000 1.026 4 I CA -0.574 60.715 61.300 -0.018 0.000 1.078 4 I CB 1.896 39.903 38.000 0.011 0.000 1.249 4 I HN 0.538 nan 8.210 nan 0.000 0.429 5 K N 2.175 122.594 120.400 0.033 0.000 2.308 5 K HA 0.059 4.379 4.320 -0.001 0.000 0.197 5 K C -0.378 176.271 176.600 0.082 0.000 1.049 5 K CA 0.545 56.860 56.287 0.047 0.000 0.991 5 K CB 0.284 32.801 32.500 0.028 0.000 0.836 5 K HN 0.580 nan 8.250 nan 0.000 0.500 6 D N 2.095 122.581 120.400 0.143 0.000 2.522 6 D HA 0.030 4.670 4.640 -0.001 0.000 0.218 6 D C -0.773 175.636 176.300 0.181 0.000 1.149 6 D CA -0.220 53.885 54.000 0.174 0.000 0.981 6 D CB 0.667 41.623 40.800 0.260 0.000 1.041 6 D HN -0.270 nan 8.370 nan 0.000 0.518 7 K N 2.532 122.992 120.400 0.100 0.000 1.981 7 K HA -0.033 4.286 4.320 -0.001 0.000 0.220 7 K C 1.086 177.692 176.600 0.010 0.000 1.176 7 K CA 0.055 56.383 56.287 0.068 0.000 1.181 7 K CB 0.133 32.665 32.500 0.054 0.000 1.218 7 K HN 0.369 nan 8.250 nan 0.000 0.260 8 Q N 0.515 120.276 119.800 -0.065 0.000 2.181 8 Q HA -0.111 4.229 4.340 -0.001 0.000 0.205 8 Q C 1.210 177.164 176.000 -0.076 0.000 0.980 8 Q CA 1.194 56.903 55.803 -0.157 0.000 0.862 8 Q CB -0.012 28.483 28.738 -0.405 0.000 0.905 8 Q HN 0.515 nan 8.270 nan 0.000 0.429 9 L N 1.118 122.319 121.223 -0.036 0.000 2.688 9 L HA 0.122 4.461 4.340 -0.001 0.000 0.234 9 L C 0.318 177.210 176.870 0.038 0.000 1.192 9 L CA -0.304 54.537 54.840 0.001 0.000 0.984 9 L CB -0.148 41.909 42.059 -0.003 0.000 1.232 9 L HN -0.110 nan 8.230 nan 0.000 0.465 10 T N 0.428 115.001 114.554 0.031 0.000 2.940 10 T HA 0.256 4.606 4.350 -0.001 0.000 0.309 10 T C 1.319 176.048 174.700 0.049 0.000 1.056 10 T CA 0.984 63.111 62.100 0.045 0.000 1.137 10 T CB 1.174 70.064 68.868 0.035 0.000 0.976 10 T HN 0.617 nan 8.240 nan 0.000 0.547 11 G N 2.020 110.856 108.800 0.059 0.000 2.212 11 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.266 11 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.266 11 G C 0.141 175.083 174.900 0.069 0.000 0.978 11 G CA -0.037 45.096 45.100 0.055 0.000 0.632 11 G HN 0.639 nan 8.290 nan 0.000 0.537 12 L N 0.126 121.404 121.223 0.091 0.000 2.379 12 L HA 0.663 5.003 4.340 -0.001 0.000 0.269 12 L C 0.894 177.868 176.870 0.173 0.000 1.084 12 L CA -0.859 54.052 54.840 0.119 0.000 0.802 12 L CB 1.132 43.261 42.059 0.118 0.000 1.175 12 L HN 0.116 nan 8.230 nan 0.000 0.448 13 R N 2.112 122.720 120.500 0.179 0.000 2.562 13 R HA 0.617 4.956 4.340 -0.001 0.000 0.298 13 R C -1.160 175.313 176.300 0.287 0.000 0.961 13 R CA -0.523 55.685 56.100 0.180 0.000 0.881 13 R CB 1.877 32.241 30.300 0.107 0.000 1.159 13 R HN 0.434 nan 8.270 nan 0.000 0.450 14 F N 0.292 120.298 119.950 0.095 0.000 2.603 14 F HA 0.644 5.171 4.527 -0.001 0.000 0.317 14 F C -1.091 174.706 175.800 -0.006 0.000 1.066 14 F CA -1.494 56.553 58.000 0.077 0.000 0.941 14 F CB 1.131 40.178 39.000 0.079 0.000 1.291 14 F HN 0.109 nan 8.300 nan 0.000 0.472 15 I N 2.044 122.602 120.570 -0.019 0.000 2.377 15 I HA 0.225 4.394 4.170 -0.001 0.000 0.293 15 I C -0.856 175.230 176.117 -0.052 0.000 0.987 15 I CA -0.312 60.870 61.300 -0.197 0.000 1.185 15 I CB 1.334 39.037 38.000 -0.494 0.000 1.341 15 I HN 0.653 nan 8.210 nan 0.000 0.455 16 D N 7.413 127.724 120.400 -0.148 0.000 2.493 16 D HA 0.373 5.013 4.640 -0.001 0.000 0.235 16 D C -0.414 175.708 176.300 -0.297 0.000 1.117 16 D CA -0.211 53.727 54.000 -0.103 0.000 0.930 16 D CB 0.216 41.012 40.800 -0.006 0.000 1.010 16 D HN 0.289 nan 8.370 nan 0.000 0.514 17 L N 2.658 123.705 121.223 -0.293 0.000 2.399 17 L HA 0.343 4.682 4.340 -0.001 0.000 0.266 17 L C 0.460 177.151 176.870 -0.300 0.000 1.114 17 L CA -0.969 53.606 54.840 -0.441 0.000 0.804 17 L CB 0.438 42.244 42.059 -0.421 0.000 1.146 17 L HN 0.316 nan 8.230 nan 0.000 0.451 18 F N 0.450 120.276 119.950 -0.207 0.000 3.004 18 F HA -0.302 4.225 4.527 -0.001 0.000 0.264 18 F C 1.512 177.246 175.800 -0.110 0.000 0.979 18 F CA 0.566 58.475 58.000 -0.150 0.000 0.896 18 F CB -1.858 37.075 39.000 -0.112 0.000 0.813 18 F HN 0.614 nan 8.300 nan 0.000 0.804 19 A N 0.280 123.054 122.820 -0.077 0.000 1.908 19 A HA 0.213 4.533 4.320 -0.001 0.000 0.218 19 A C 2.556 180.220 177.584 0.133 0.000 1.181 19 A CA 2.300 54.325 52.037 -0.019 0.000 0.627 19 A CB -1.074 17.727 19.000 -0.330 0.000 0.818 19 A HN 1.876 nan 8.150 nan 0.000 0.445 20 G N -0.926 107.934 108.800 0.099 0.000 2.629 20 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.313 20 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.313 20 G C 0.894 175.954 174.900 0.267 0.000 1.217 20 G CA 0.604 45.798 45.100 0.157 0.000 0.994 20 G HN 0.765 nan 8.290 nan 0.000 0.549 21 L N 2.200 123.571 121.223 0.246 0.000 2.465 21 L HA 0.309 4.648 4.340 -0.001 0.000 0.224 21 L C 2.403 179.641 176.870 0.614 0.000 1.145 21 L CA 1.201 56.237 54.840 0.327 0.000 0.834 21 L CB -0.507 41.546 42.059 -0.010 0.000 0.944 21 L HN 1.941 nan 8.230 nan 0.000 0.451 22 G N -0.794 108.374 108.800 0.613 0.000 2.131 22 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.223 22 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.223 22 G C 0.911 176.057 174.900 0.409 0.000 0.990 22 G CA 0.152 45.648 45.100 0.660 0.000 0.671 22 G HN 0.420 nan 8.290 nan 0.000 0.521 23 G N 0.117 109.120 108.800 0.338 0.000 2.469 23 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.220 23 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.220 23 G C 1.451 176.344 174.900 -0.012 0.000 1.136 23 G CA 1.596 46.752 45.100 0.092 0.000 0.759 23 G HN 0.509 nan 8.290 nan 0.000 0.562 24 F N 0.459 120.425 119.950 0.026 0.000 2.171 24 F HA 0.064 4.590 4.527 -0.001 0.000 0.300 24 F C 2.760 178.530 175.800 -0.051 0.000 1.090 24 F CA 1.409 59.386 58.000 -0.038 0.000 1.293 24 F CB -0.075 38.901 39.000 -0.041 0.000 1.013 24 F HN 0.013 nan 8.300 nan 0.000 0.486 25 R N 0.667 121.300 120.500 0.221 0.000 2.070 25 R HA -0.160 4.180 4.340 -0.001 0.000 0.233 25 R C 2.278 178.608 176.300 0.051 0.000 1.137 25 R CA 1.510 57.719 56.100 0.183 0.000 0.945 25 R CB -0.764 29.479 30.300 -0.096 0.000 0.845 25 R HN 0.293 nan 8.270 nan 0.000 0.430 26 L N 0.568 121.821 121.223 0.051 0.000 2.021 26 L HA -0.276 4.064 4.340 -0.001 0.000 0.215 26 L C 2.727 179.565 176.870 -0.052 0.000 1.074 26 L CA 1.700 56.564 54.840 0.041 0.000 0.760 26 L CB -0.651 41.388 42.059 -0.033 0.000 0.889 26 L HN 0.357 nan 8.230 nan 0.000 0.433 27 A N 0.194 122.940 122.820 -0.122 0.000 1.828 27 A HA -0.177 4.143 4.320 -0.001 0.000 0.215 27 A C 2.174 179.678 177.584 -0.133 0.000 1.203 27 A CA 1.534 53.479 52.037 -0.153 0.000 0.614 27 A CB -0.938 17.936 19.000 -0.209 0.000 0.844 27 A HN 0.331 nan 8.150 nan 0.000 0.445 28 L N -0.857 120.236 121.223 -0.216 0.000 2.081 28 L HA -0.259 4.081 4.340 -0.001 0.000 0.212 28 L C 2.645 179.415 176.870 -0.167 0.000 1.080 28 L CA 2.031 56.681 54.840 -0.317 0.000 0.754 28 L CB -0.765 40.759 42.059 -0.892 0.000 0.893 28 L HN 0.568 nan 8.230 nan 0.000 0.433 29 E N 0.059 120.222 120.200 -0.062 0.000 2.110 29 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 29 E C 2.244 178.878 176.600 0.055 0.000 0.988 29 E CA 1.433 57.888 56.400 0.092 0.000 0.804 29 E CB 0.077 29.869 29.700 0.153 0.000 0.745 29 E HN 0.520 nan 8.360 nan 0.000 0.458 30 S N -0.765 114.944 115.700 0.015 0.000 2.474 30 S HA -0.109 4.361 4.470 -0.001 0.000 0.235 30 S C 1.749 176.365 174.600 0.027 0.000 0.997 30 S CA 0.736 58.944 58.200 0.013 0.000 0.949 30 S CB -0.153 63.032 63.200 -0.025 0.000 0.766 30 S HN 0.284 nan 8.310 nan 0.000 0.517 31 C N 1.443 120.757 119.300 0.023 0.000 2.693 31 C HA 0.664 5.123 4.460 -0.001 0.000 0.286 31 C C 1.913 176.929 174.990 0.044 0.000 1.277 31 C CA -0.304 58.743 59.018 0.048 0.000 1.705 31 C CB -1.216 26.545 27.740 0.036 0.000 1.879 31 C HN 0.864 nan 8.230 nan 0.000 0.607 32 G N 0.761 109.594 108.800 0.055 0.000 2.157 32 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.248 32 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.248 32 G C 0.180 175.138 174.900 0.097 0.000 0.979 32 G CA 0.248 45.389 45.100 0.069 0.000 0.650 32 G HN 0.866 nan 8.290 nan 0.000 0.529 33 A N -0.361 122.530 122.820 0.119 0.000 2.287 33 A HA 0.714 5.033 4.320 -0.001 0.000 0.273 33 A C 0.377 178.179 177.584 0.364 0.000 1.091 33 A CA 0.358 52.530 52.037 0.225 0.000 0.817 33 A CB 0.671 19.773 19.000 0.169 0.000 1.069 33 A HN 0.556 nan 8.150 nan 0.000 0.492 34 E N 0.137 120.561 120.200 0.374 0.000 2.176 34 E HA 0.361 4.711 4.350 -0.001 0.000 0.267 34 E C -1.369 175.113 176.600 -0.196 0.000 0.893 34 E CA -0.561 55.935 56.400 0.161 0.000 0.761 34 E CB 1.397 31.143 29.700 0.077 0.000 1.133 34 E HN 0.711 nan 8.360 nan 0.000 0.409 35 C N 5.560 124.552 119.300 -0.512 0.000 2.394 35 C HA 0.279 4.738 4.460 -0.001 0.000 0.362 35 C C 1.458 176.182 174.990 -0.443 0.000 1.268 35 C CA -0.302 58.079 59.018 -1.062 0.000 1.828 35 C CB -0.836 26.390 27.740 -0.857 0.000 2.442 35 C HN 0.667 nan 8.230 nan 0.000 0.549 36 V N 4.011 123.711 119.914 -0.358 0.000 3.643 36 V HA 0.384 4.503 4.120 -0.001 0.000 0.280 36 V C -0.162 175.938 176.094 0.010 0.000 1.351 36 V CA 0.199 62.429 62.300 -0.117 0.000 1.073 36 V CB -0.837 30.958 31.823 -0.047 0.000 0.863 36 V HN 0.861 nan 8.190 nan 0.000 0.436 37 Y N 0.654 120.820 120.300 -0.223 0.000 2.573 37 Y HA 0.619 5.169 4.550 -0.001 0.000 0.328 37 Y C -1.103 174.682 175.900 -0.190 0.000 1.170 37 Y CA -0.480 57.518 58.100 -0.169 0.000 1.078 37 Y CB 1.375 39.740 38.460 -0.158 0.000 1.341 37 Y HN 0.239 nan 8.280 nan 0.000 0.459 38 S N 5.359 120.557 115.700 -0.836 0.000 2.540 38 S HA 0.615 5.085 4.470 -0.001 0.000 0.275 38 S C -1.987 171.997 174.600 -1.027 0.000 1.123 38 S CA -0.863 56.852 58.200 -0.809 0.000 0.907 38 S CB 2.165 65.082 63.200 -0.472 0.000 1.081 38 S HN 0.826 nan 8.310 nan 0.000 0.476 39 N N 1.030 119.224 118.700 -0.843 0.000 2.295 39 N HA 0.522 5.261 4.740 -0.001 0.000 0.293 39 N C -1.823 173.405 175.510 -0.470 0.000 1.040 39 N CA -0.113 52.554 53.050 -0.637 0.000 0.840 39 N CB 2.177 40.291 38.487 -0.622 0.000 1.468 39 N HN 0.895 nan 8.380 nan 0.000 0.478 40 E N 3.757 123.780 120.200 -0.295 0.000 2.531 40 E HA 0.143 4.493 4.350 -0.001 0.000 0.323 40 E C -0.107 176.547 176.600 0.090 0.000 0.908 40 E CA -0.671 55.658 56.400 -0.117 0.000 0.792 40 E CB -0.264 29.350 29.700 -0.144 0.000 1.360 40 E HN 0.524 nan 8.360 nan 0.000 0.394 41 W N 4.259 125.527 121.300 -0.053 0.000 2.678 41 W HA 0.283 4.943 4.660 -0.000 0.000 0.256 41 W C 0.046 176.560 176.519 -0.008 0.000 1.280 41 W CA 0.235 57.566 57.345 -0.024 0.000 1.345 41 W CB -0.442 29.021 29.460 0.005 0.000 1.118 41 W HN 0.486 nan 8.180 nan 0.000 0.629 42 D N 2.601 123.206 120.400 0.341 0.000 2.383 42 D HA -0.052 4.587 4.640 -0.001 0.000 0.252 42 D C 1.308 177.615 176.300 0.012 0.000 1.166 42 D CA 0.291 54.329 54.000 0.063 0.000 0.879 42 D CB 1.422 42.322 40.800 0.166 0.000 1.164 42 D HN 0.101 nan 8.370 nan 0.000 0.462 43 K N 3.595 123.917 120.400 -0.130 0.000 2.001 43 K HA -0.269 4.051 4.320 -0.001 0.000 0.214 43 K C 1.477 178.009 176.600 -0.114 0.000 1.050 43 K CA 1.603 57.772 56.287 -0.196 0.000 0.934 43 K CB -0.219 32.029 32.500 -0.419 0.000 0.718 43 K HN 0.488 nan 8.250 nan 0.000 0.443 44 Y N 0.389 120.698 120.300 0.016 0.000 2.207 44 Y HA -0.162 4.388 4.550 -0.001 0.000 0.287 44 Y C 2.433 178.390 175.900 0.095 0.000 1.156 44 Y CA 1.181 59.289 58.100 0.014 0.000 1.182 44 Y CB -0.736 37.554 38.460 -0.283 0.000 0.979 44 Y HN 0.270 nan 8.280 nan 0.000 0.521 45 A N 0.005 122.948 122.820 0.205 0.000 1.898 45 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 45 A C 2.136 179.852 177.584 0.221 0.000 1.181 45 A CA 1.553 53.706 52.037 0.194 0.000 0.620 45 A CB -0.659 18.434 19.000 0.156 0.000 0.819 45 A HN 0.532 nan 8.150 nan 0.000 0.442 46 Q N -0.318 119.578 119.800 0.160 0.000 2.096 46 Q HA -0.233 4.107 4.340 -0.001 0.000 0.204 46 Q C 1.935 178.055 176.000 0.199 0.000 0.982 46 Q CA 1.672 57.566 55.803 0.151 0.000 0.850 46 Q CB -0.278 28.507 28.738 0.078 0.000 0.901 46 Q HN 0.763 nan 8.270 nan 0.000 0.422 47 E N 0.175 120.489 120.200 0.190 0.000 2.070 47 E HA -0.200 4.149 4.350 -0.001 0.000 0.197 47 E C 2.180 178.859 176.600 0.131 0.000 1.004 47 E CA 1.889 58.387 56.400 0.164 0.000 0.805 47 E CB -0.154 29.692 29.700 0.242 0.000 0.744 47 E HN 0.346 nan 8.360 nan 0.000 0.451 48 V N -0.931 119.115 119.914 0.220 0.000 2.379 48 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 48 V C 2.125 178.289 176.094 0.117 0.000 1.044 48 V CA 1.491 63.863 62.300 0.120 0.000 1.036 48 V CB -1.060 30.881 31.823 0.196 0.000 0.664 48 V HN 0.173 nan 8.190 nan 0.000 0.453 49 Y N 1.769 122.156 120.300 0.144 0.000 2.097 49 Y HA -0.268 4.281 4.550 -0.001 0.000 0.282 49 Y C 2.783 178.777 175.900 0.156 0.000 1.152 49 Y CA 2.524 60.772 58.100 0.247 0.000 1.136 49 Y CB -0.263 38.351 38.460 0.256 0.000 0.975 49 Y HN 0.402 nan 8.280 nan 0.000 0.498 50 E N -0.111 120.241 120.200 0.253 0.000 2.038 50 E HA -0.317 4.033 4.350 -0.001 0.000 0.195 50 E C 2.379 178.963 176.600 -0.026 0.000 1.000 50 E CA 1.888 58.362 56.400 0.124 0.000 0.803 50 E CB -0.436 29.325 29.700 0.103 0.000 0.750 50 E HN 0.543 nan 8.360 nan 0.000 0.448 51 M N 0.083 119.639 119.600 -0.075 0.000 2.337 51 M HA -0.180 4.300 4.480 -0.001 0.000 0.261 51 M C 0.873 176.986 176.300 -0.312 0.000 1.067 51 M CA 1.456 56.652 55.300 -0.174 0.000 1.074 51 M CB 0.096 32.581 32.600 -0.191 0.000 1.395 51 M HN 0.125 nan 8.290 nan 0.000 0.431 52 N N -1.763 116.660 118.700 -0.463 0.000 2.210 52 N HA 0.103 4.842 4.740 -0.001 0.000 0.203 52 N C -0.094 174.840 175.510 -0.959 0.000 1.175 52 N CA 0.434 52.998 53.050 -0.811 0.000 0.894 52 N CB 0.788 38.542 38.487 -1.221 0.000 1.041 52 N HN 0.293 nan 8.380 nan 0.000 0.506 53 F N -0.509 119.316 119.950 -0.208 0.000 2.838 53 F HA 0.348 4.875 4.527 -0.001 0.000 0.329 53 F C 1.622 177.366 175.800 -0.093 0.000 1.116 53 F CA 0.037 57.918 58.000 -0.198 0.000 1.155 53 F CB 0.544 39.283 39.000 -0.435 0.000 1.106 53 F HN -0.022 nan 8.300 nan 0.000 0.538 54 G N 0.968 109.800 108.800 0.054 0.000 5.155 54 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.239 54 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.239 54 G C 0.696 175.659 174.900 0.105 0.000 1.409 54 G CA 0.257 45.395 45.100 0.063 0.000 0.927 54 G HN 0.462 nan 8.290 nan 0.000 0.710 55 E N 1.387 121.674 120.200 0.146 0.000 2.570 55 E HA 0.369 4.719 4.350 -0.001 0.000 0.263 55 E C 0.177 176.906 176.600 0.215 0.000 1.390 55 E CA 0.351 56.848 56.400 0.162 0.000 1.115 55 E CB 0.376 30.180 29.700 0.173 0.000 0.970 55 E HN 0.502 nan 8.360 nan 0.000 0.545 56 K N 1.414 121.914 120.400 0.166 0.000 2.613 56 K HA 0.297 4.617 4.320 -0.001 0.000 0.248 56 K C -2.800 173.832 176.600 0.053 0.000 0.959 56 K CA -2.280 54.091 56.287 0.140 0.000 0.855 56 K CB 1.572 34.124 32.500 0.087 0.000 1.143 56 K HN 0.262 nan 8.250 nan 0.000 0.437 57 P HA -0.086 nan 4.420 nan 0.000 0.269 57 P C -0.517 176.714 177.300 -0.114 0.000 1.200 57 P CA 0.230 63.197 63.100 -0.221 0.000 0.779 57 P CB 0.540 32.009 31.700 -0.384 0.000 0.841 58 E N 0.247 120.359 120.200 -0.147 0.000 2.318 58 E HA 0.423 4.773 4.350 -0.001 0.000 0.265 58 E C 0.589 177.177 176.600 -0.019 0.000 1.069 58 E CA -0.803 55.581 56.400 -0.027 0.000 0.893 58 E CB 0.517 30.264 29.700 0.079 0.000 1.076 58 E HN 0.516 nan 8.360 nan 0.000 0.414 59 G N 1.155 109.981 108.800 0.043 0.000 2.570 59 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.276 59 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.276 59 G C -0.325 174.633 174.900 0.096 0.000 1.346 59 G CA -0.332 44.831 45.100 0.105 0.000 1.034 59 G HN 0.733 nan 8.290 nan 0.000 0.512 60 D N -0.608 119.923 120.400 0.218 0.000 4.812 60 D HA -0.153 4.487 4.640 -0.001 0.000 0.206 60 D C 1.507 177.787 176.300 -0.034 0.000 1.283 60 D CA -0.017 54.065 54.000 0.135 0.000 0.795 60 D CB 0.051 41.025 40.800 0.290 0.000 1.274 60 D HN 0.190 nan 8.370 nan 0.000 0.710 61 I N 3.918 124.378 120.570 -0.183 0.000 2.423 61 I HA -0.270 3.899 4.170 -0.001 0.000 0.254 61 I C 2.410 178.471 176.117 -0.094 0.000 1.151 61 I CA 2.038 63.227 61.300 -0.184 0.000 1.421 61 I CB -0.370 37.405 38.000 -0.375 0.000 1.079 61 I HN 0.599 nan 8.210 nan 0.000 0.431 62 T N -1.119 113.391 114.554 -0.074 0.000 3.051 62 T HA -0.193 4.157 4.350 -0.001 0.000 0.269 62 T C 1.282 175.986 174.700 0.005 0.000 1.127 62 T CA 1.163 63.253 62.100 -0.017 0.000 1.107 62 T CB -0.495 68.377 68.868 0.006 0.000 0.898 62 T HN 0.726 nan 8.240 nan 0.000 0.517 63 Q N 0.215 120.021 119.800 0.010 0.000 2.141 63 Q HA 0.461 4.800 4.340 -0.001 0.000 0.248 63 Q C -0.861 175.144 176.000 0.010 0.000 0.834 63 Q CA -0.501 55.314 55.803 0.020 0.000 1.096 63 Q CB 0.676 29.440 28.738 0.045 0.000 1.189 63 Q HN 0.328 nan 8.270 nan 0.000 0.471 64 V N 2.205 122.115 119.914 -0.006 0.000 2.398 64 V HA 0.205 4.325 4.120 -0.001 0.000 0.286 64 V C 0.027 176.105 176.094 -0.027 0.000 1.026 64 V CA -0.948 61.345 62.300 -0.011 0.000 0.868 64 V CB 1.423 33.244 31.823 -0.003 0.000 0.982 64 V HN 0.393 nan 8.190 nan 0.000 0.443 65 N N 4.576 123.257 118.700 -0.032 0.000 2.427 65 N HA -0.023 4.717 4.740 -0.001 0.000 0.269 65 N C 1.523 176.999 175.510 -0.058 0.000 1.235 65 N CA 0.048 53.075 53.050 -0.038 0.000 0.934 65 N CB 0.975 39.440 38.487 -0.036 0.000 1.121 65 N HN 0.850 nan 8.380 nan 0.000 0.480 66 E N 4.788 124.958 120.200 -0.050 0.000 2.130 66 E HA -0.257 4.092 4.350 -0.001 0.000 0.196 66 E C 0.558 177.119 176.600 -0.066 0.000 0.998 66 E CA 1.357 57.724 56.400 -0.056 0.000 0.806 66 E CB -0.230 29.449 29.700 -0.035 0.000 0.738 66 E HN 0.581 nan 8.360 nan 0.000 0.459 67 K N 0.208 120.576 120.400 -0.054 0.000 2.286 67 K HA -0.087 4.232 4.320 -0.001 0.000 0.203 67 K C 1.967 178.521 176.600 -0.076 0.000 1.045 67 K CA 1.671 57.926 56.287 -0.053 0.000 0.935 67 K CB -0.199 32.276 32.500 -0.041 0.000 0.737 67 K HN 0.188 nan 8.250 nan 0.000 0.460 68 T N 0.831 115.324 114.554 -0.101 0.000 3.043 68 T HA 0.035 4.385 4.350 -0.001 0.000 0.263 68 T C 0.547 175.103 174.700 -0.240 0.000 1.094 68 T CA 0.204 62.219 62.100 -0.142 0.000 1.127 68 T CB 0.025 68.813 68.868 -0.134 0.000 0.905 68 T HN -0.042 nan 8.240 nan 0.000 0.490 69 I N 2.879 123.294 120.570 -0.258 0.000 2.598 69 I HA 0.187 4.357 4.170 -0.001 0.000 0.284 69 I C -2.087 173.915 176.117 -0.190 0.000 1.140 69 I CA -2.650 58.423 61.300 -0.378 0.000 1.420 69 I CB 0.214 38.082 38.000 -0.221 0.000 1.387 69 I HN -0.059 nan 8.210 nan 0.000 0.553 70 P HA -0.002 nan 4.420 nan 0.000 0.270 70 P C -1.054 176.292 177.300 0.077 0.000 1.221 70 P CA -0.138 62.927 63.100 -0.058 0.000 0.788 70 P CB 0.363 32.031 31.700 -0.054 0.000 0.904 71 D N 0.614 121.039 120.400 0.041 0.000 2.424 71 D HA 0.252 4.892 4.640 -0.001 0.000 0.244 71 D C 0.077 176.446 176.300 0.115 0.000 1.134 71 D CA 0.879 54.894 54.000 0.025 0.000 0.881 71 D CB -0.200 40.599 40.800 -0.003 0.000 1.191 71 D HN 0.517 nan 8.370 nan 0.000 0.445 72 H N -1.983 117.101 119.070 0.023 0.000 3.046 72 H HA 0.388 4.943 4.556 -0.001 0.000 0.363 72 H C -0.722 174.652 175.328 0.076 0.000 1.203 72 H CA -0.846 55.233 56.048 0.052 0.000 1.169 72 H CB 1.203 31.001 29.762 0.061 0.000 1.851 72 H HN 0.042 nan 8.280 nan 0.000 0.546 73 D N 1.563 122.081 120.400 0.196 0.000 2.240 73 D HA 0.125 4.764 4.640 -0.001 0.000 0.206 73 D C 0.292 176.714 176.300 0.203 0.000 0.963 73 D CA 1.038 55.124 54.000 0.144 0.000 0.863 73 D CB 1.105 41.983 40.800 0.130 0.000 0.973 73 D HN 0.414 nan 8.370 nan 0.000 0.501 74 I N 1.338 122.095 120.570 0.311 0.000 2.499 74 I HA 0.253 4.423 4.170 -0.001 0.000 0.288 74 I C -0.799 175.515 176.117 0.328 0.000 1.048 74 I CA -0.738 60.722 61.300 0.267 0.000 1.062 74 I CB 3.102 41.214 38.000 0.187 0.000 1.238 74 I HN -0.204 nan 8.210 nan 0.000 0.426 75 L N 6.174 127.544 121.223 0.245 0.000 2.272 75 L HA 0.570 4.909 4.340 -0.001 0.000 0.289 75 L C -0.860 176.045 176.870 0.059 0.000 1.032 75 L CA -0.171 54.739 54.840 0.116 0.000 0.810 75 L CB 0.825 42.967 42.059 0.138 0.000 1.205 75 L HN 0.704 nan 8.230 nan 0.000 0.422 76 C N 4.542 123.824 119.300 -0.030 0.000 2.358 76 C HA 0.927 5.387 4.460 -0.001 0.000 0.342 76 C C 0.219 174.944 174.990 -0.443 0.000 1.234 76 C CA -0.477 58.366 59.018 -0.291 0.000 1.969 76 C CB 0.717 28.292 27.740 -0.275 0.000 2.346 76 C HN 0.923 nan 8.230 nan 0.000 0.525 77 A N 1.630 124.041 122.820 -0.682 0.000 2.511 77 A HA 0.636 4.956 4.320 -0.001 0.000 0.292 77 A C -0.479 176.922 177.584 -0.305 0.000 1.045 77 A CA -0.031 51.824 52.037 -0.303 0.000 0.870 77 A CB 0.200 19.255 19.000 0.091 0.000 1.361 77 A HN 1.240 nan 8.150 nan 0.000 0.396 78 G N 2.486 111.126 108.800 -0.267 0.000 2.873 78 G HA2 0.587 4.546 3.960 -0.001 0.000 0.340 78 G HA3 0.587 4.546 3.960 -0.001 0.000 0.340 78 G C -0.165 174.565 174.900 -0.284 0.000 1.171 78 G CA -0.482 44.475 45.100 -0.238 0.000 1.113 78 G HN 1.063 nan 8.290 nan 0.000 0.471 79 F N 1.973 121.642 119.950 -0.469 0.000 2.378 79 F HA 0.703 5.229 4.527 -0.001 0.000 0.319 79 F C -2.136 173.370 175.800 -0.490 0.000 1.155 79 F CA -3.684 53.829 58.000 -0.812 0.000 1.157 79 F CB -0.566 37.928 39.000 -0.843 0.000 1.252 79 F HN 0.122 nan 8.300 nan 0.000 0.550 80 P HA 0.086 nan 4.420 nan 0.000 0.268 80 P C -0.277 177.008 177.300 -0.024 0.000 1.189 80 P CA 1.111 64.159 63.100 -0.087 0.000 0.771 80 P CB 0.551 32.256 31.700 0.008 0.000 0.822 81 A N 1.546 124.387 122.820 0.035 0.000 2.701 81 A HA 0.044 4.364 4.320 -0.001 0.000 0.241 81 A C 1.507 179.165 177.584 0.123 0.000 1.231 81 A CA 0.001 52.115 52.037 0.128 0.000 1.003 81 A CB -0.323 18.648 19.000 -0.049 0.000 1.281 81 A HN 0.438 nan 8.150 nan 0.000 0.600 82 Q N 0.350 120.194 119.800 0.073 0.000 2.248 82 Q HA -0.100 4.239 4.340 -0.001 0.000 0.208 82 Q C 1.937 177.893 176.000 -0.074 0.000 0.984 82 Q CA 1.900 57.717 55.803 0.022 0.000 0.875 82 Q CB -0.519 28.215 28.738 -0.008 0.000 0.910 82 Q HN 0.680 nan 8.270 nan 0.000 0.433 83 A N -0.803 121.913 122.820 -0.174 0.000 2.119 83 A HA 0.026 4.346 4.320 -0.001 0.000 0.216 83 A C 0.879 177.937 177.584 -0.877 0.000 1.152 83 A CA 0.683 52.389 52.037 -0.551 0.000 0.708 83 A CB -0.062 18.458 19.000 -0.800 0.000 0.805 83 A HN 0.399 nan 8.150 nan 0.000 0.460 84 F N -1.461 118.388 119.950 -0.168 0.000 2.798 84 F HA 0.329 4.855 4.527 -0.000 0.000 0.328 84 F C 1.045 176.804 175.800 -0.069 0.000 1.098 84 F CA -0.455 57.390 58.000 -0.259 0.000 1.172 84 F CB -0.227 38.643 39.000 -0.217 0.000 1.072 84 F HN -0.009 nan 8.300 nan 0.000 0.555 85 S N 1.521 117.289 115.700 0.113 0.000 2.572 85 S HA 0.119 4.588 4.470 -0.001 0.000 0.279 85 S C 1.573 176.218 174.600 0.074 0.000 1.341 85 S CA -0.370 57.881 58.200 0.086 0.000 1.043 85 S CB 0.493 63.728 63.200 0.059 0.000 0.887 85 S HN 0.430 nan 8.310 nan 0.000 0.516 86 I N 3.790 124.401 120.570 0.067 0.000 2.567 86 I HA -0.073 4.097 4.170 -0.001 0.000 0.257 86 I C 1.833 177.976 176.117 0.044 0.000 1.184 86 I CA 1.215 62.549 61.300 0.057 0.000 1.451 86 I CB -0.118 37.909 38.000 0.045 0.000 1.089 86 I HN 0.616 nan 8.210 nan 0.000 0.441 87 S N 0.070 115.795 115.700 0.042 0.000 2.634 87 S HA 0.324 4.794 4.470 -0.001 0.000 0.221 87 S C 0.441 175.058 174.600 0.030 0.000 0.952 87 S CA 0.191 58.413 58.200 0.037 0.000 0.930 87 S CB -0.476 62.750 63.200 0.043 0.000 0.780 87 S HN 0.624 nan 8.310 nan 0.000 0.498 88 G N 0.294 109.107 108.800 0.022 0.000 3.021 88 G HA2 0.429 4.389 3.960 -0.001 0.000 0.290 88 G HA3 0.429 4.389 3.960 -0.001 0.000 0.290 88 G C -1.593 173.305 174.900 -0.004 0.000 1.291 88 G CA -0.889 44.213 45.100 0.003 0.000 0.834 88 G HN 0.287 nan 8.290 nan 0.000 0.564 89 K N 1.159 121.545 120.400 -0.022 0.000 2.220 89 K HA 0.154 4.473 4.320 -0.001 0.000 0.283 89 K C 0.111 176.692 176.600 -0.031 0.000 1.098 89 K CA -0.057 56.218 56.287 -0.021 0.000 0.928 89 K CB 1.240 33.722 32.500 -0.029 0.000 1.214 89 K HN 0.392 nan 8.250 nan 0.000 0.442 90 Q N 2.077 121.881 119.800 0.007 0.000 2.263 90 Q HA -0.095 4.244 4.340 -0.001 0.000 0.175 90 Q C 0.281 176.317 176.000 0.060 0.000 0.826 90 Q CA 0.498 56.335 55.803 0.056 0.000 1.045 90 Q CB -0.247 28.602 28.738 0.185 0.000 1.140 90 Q HN 0.341 nan 8.270 nan 0.000 0.461 91 K N 0.016 120.386 120.400 -0.051 0.000 2.589 91 K HA -0.112 4.208 4.320 -0.001 0.000 0.195 91 K C 1.306 177.848 176.600 -0.096 0.000 1.040 91 K CA 0.264 56.524 56.287 -0.046 0.000 0.950 91 K CB -0.387 32.082 32.500 -0.051 0.000 0.781 91 K HN 0.559 nan 8.250 nan 0.000 0.486 92 G N 1.975 110.606 108.800 -0.283 0.000 2.648 92 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.357 92 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.357 92 G C 0.648 175.319 174.900 -0.382 0.000 1.342 92 G CA 0.796 45.522 45.100 -0.622 0.000 0.978 92 G HN 0.250 nan 8.290 nan 0.000 0.532 93 F N 1.218 121.204 119.950 0.059 0.000 2.307 93 F HA 0.034 4.560 4.527 -0.001 0.000 0.301 93 F C 2.752 178.613 175.800 0.102 0.000 1.076 93 F CA 1.916 60.017 58.000 0.169 0.000 1.383 93 F CB -0.498 38.676 39.000 0.290 0.000 1.055 93 F HN 0.364 nan 8.300 nan 0.000 0.526 94 E N -0.132 120.194 120.200 0.210 0.000 2.150 94 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 94 E C 0.725 177.372 176.600 0.078 0.000 0.985 94 E CA 0.507 56.984 56.400 0.128 0.000 0.814 94 E CB -0.421 29.330 29.700 0.084 0.000 0.752 94 E HN 0.147 nan 8.360 nan 0.000 0.466 95 D N -0.575 119.839 120.400 0.022 0.000 2.390 95 D HA -0.032 4.608 4.640 -0.001 0.000 0.249 95 D C 1.115 177.445 176.300 0.050 0.000 1.144 95 D CA 0.456 54.452 54.000 -0.006 0.000 0.880 95 D CB 1.193 41.933 40.800 -0.100 0.000 1.182 95 D HN 0.039 nan 8.370 nan 0.000 0.451 96 S N 4.587 120.325 115.700 0.064 0.000 2.370 96 S HA -0.234 4.235 4.470 -0.001 0.000 0.226 96 S C 1.558 176.226 174.600 0.114 0.000 1.033 96 S CA 0.853 59.113 58.200 0.100 0.000 1.011 96 S CB -0.229 63.032 63.200 0.102 0.000 0.852 96 S HN 0.626 nan 8.310 nan 0.000 0.457 97 R N 1.319 121.873 120.500 0.091 0.000 2.369 97 R HA 0.144 4.484 4.340 -0.001 0.000 0.200 97 R C 1.646 178.005 176.300 0.099 0.000 1.046 97 R CA 0.568 56.727 56.100 0.099 0.000 1.057 97 R CB -0.472 29.881 30.300 0.088 0.000 0.888 97 R HN 0.612 nan 8.270 nan 0.000 0.474 98 G N -1.082 107.779 108.800 0.102 0.000 3.324 98 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.251 98 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.251 98 G C 0.784 175.934 174.900 0.418 0.000 1.072 98 G CA -0.144 45.056 45.100 0.167 0.000 0.787 98 G HN 0.107 nan 8.290 nan 0.000 0.537 99 T N 1.550 116.306 114.554 0.336 0.000 3.037 99 T HA 0.093 4.443 4.350 -0.001 0.000 0.251 99 T C 2.357 177.196 174.700 0.232 0.000 1.079 99 T CA -0.218 62.124 62.100 0.404 0.000 1.067 99 T CB 0.070 69.140 68.868 0.337 0.000 0.948 99 T HN 0.019 nan 8.240 nan 0.000 0.496 100 L N 1.180 122.481 121.223 0.129 0.000 2.171 100 L HA -0.181 4.158 4.340 -0.001 0.000 0.216 100 L C 2.019 178.812 176.870 -0.130 0.000 1.084 100 L CA 1.863 56.718 54.840 0.025 0.000 0.771 100 L CB -1.465 40.529 42.059 -0.107 0.000 0.890 100 L HN 0.327 nan 8.230 nan 0.000 0.437 101 F N 0.649 120.306 119.950 -0.489 0.000 2.095 101 F HA -0.255 4.272 4.527 -0.001 0.000 0.298 101 F C 2.295 177.807 175.800 -0.479 0.000 1.104 101 F CA 1.337 58.856 58.000 -0.800 0.000 1.232 101 F CB -0.508 37.885 39.000 -1.012 0.000 0.987 101 F HN -0.053 nan 8.300 nan 0.000 0.475 102 F N 0.813 120.640 119.950 -0.206 0.000 2.269 102 F HA -0.166 4.360 4.527 -0.001 0.000 0.301 102 F C 2.454 178.100 175.800 -0.257 0.000 1.082 102 F CA 1.272 59.103 58.000 -0.282 0.000 1.360 102 F CB -1.161 37.780 39.000 -0.097 0.000 1.041 102 F HN 0.094 nan 8.300 nan 0.000 0.512 103 D N 0.390 120.765 120.400 -0.042 0.000 2.117 103 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 103 D C 2.477 178.706 176.300 -0.118 0.000 0.982 103 D CA 1.293 55.273 54.000 -0.033 0.000 0.828 103 D CB -0.142 40.675 40.800 0.028 0.000 0.967 103 D HN 0.254 nan 8.370 nan 0.000 0.464 104 I N 1.631 122.068 120.570 -0.221 0.000 2.127 104 I HA -0.295 3.875 4.170 -0.001 0.000 0.241 104 I C 2.731 178.662 176.117 -0.309 0.000 1.075 104 I CA 1.086 62.230 61.300 -0.259 0.000 1.334 104 I CB -0.361 37.414 38.000 -0.375 0.000 1.040 104 I HN -0.080 nan 8.210 nan 0.000 0.405 105 A N 1.698 124.215 122.820 -0.504 0.000 1.958 105 A HA -0.266 4.053 4.320 -0.001 0.000 0.221 105 A C 2.259 179.750 177.584 -0.155 0.000 1.178 105 A CA 2.390 54.215 52.037 -0.352 0.000 0.642 105 A CB -0.810 17.992 19.000 -0.330 0.000 0.816 105 A HN 0.626 nan 8.150 nan 0.000 0.453 106 R N -1.128 119.302 120.500 -0.115 0.000 2.297 106 R HA 0.262 4.601 4.340 -0.001 0.000 0.197 106 R C 1.424 177.695 176.300 -0.047 0.000 0.943 106 R CA 0.669 56.734 56.100 -0.060 0.000 1.038 106 R CB -0.192 30.083 30.300 -0.041 0.000 0.957 106 R HN 0.393 nan 8.270 nan 0.000 0.484 107 I N 0.854 121.389 120.570 -0.060 0.000 2.400 107 I HA -0.098 4.072 4.170 -0.001 0.000 0.248 107 I C 2.090 178.210 176.117 0.006 0.000 1.109 107 I CA 0.782 62.071 61.300 -0.019 0.000 1.425 107 I CB -0.164 37.826 38.000 -0.017 0.000 1.094 107 I HN 0.028 nan 8.210 nan 0.000 0.425 108 V N 0.986 120.880 119.914 -0.033 0.000 2.307 108 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 108 V C 2.685 178.795 176.094 0.025 0.000 1.045 108 V CA 1.724 64.009 62.300 -0.024 0.000 1.024 108 V CB -0.794 30.945 31.823 -0.139 0.000 0.651 108 V HN 0.373 nan 8.190 nan 0.000 0.449 109 R N -0.359 120.147 120.500 0.009 0.000 2.103 109 R HA -0.215 4.125 4.340 -0.001 0.000 0.242 109 R C 2.422 178.737 176.300 0.025 0.000 1.142 109 R CA 1.888 58.008 56.100 0.033 0.000 0.960 109 R CB -0.156 30.150 30.300 0.009 0.000 0.858 109 R HN 0.493 nan 8.270 nan 0.000 0.439 110 E N 0.057 120.261 120.200 0.007 0.000 2.051 110 E HA -0.094 4.256 4.350 -0.001 0.000 0.189 110 E C 1.567 178.162 176.600 -0.009 0.000 0.979 110 E CA 0.931 57.329 56.400 -0.003 0.000 0.803 110 E CB 0.228 29.921 29.700 -0.012 0.000 0.761 110 E HN 0.144 nan 8.360 nan 0.000 0.451 111 K N 0.840 121.233 120.400 -0.011 0.000 2.426 111 K HA 0.020 4.339 4.320 -0.001 0.000 0.193 111 K C 0.186 176.738 176.600 -0.080 0.000 1.028 111 K CA -0.048 56.200 56.287 -0.065 0.000 1.047 111 K CB 0.193 32.644 32.500 -0.083 0.000 0.821 111 K HN -0.072 nan 8.250 nan 0.000 0.513 112 K N 1.801 122.210 120.400 0.014 0.000 4.116 112 K HA -0.157 4.162 4.320 -0.001 0.000 0.277 112 K C -2.430 174.217 176.600 0.078 0.000 0.835 112 K CA 0.410 56.759 56.287 0.104 0.000 0.740 112 K CB -1.505 31.029 32.500 0.056 0.000 1.714 112 K HN 0.308 nan 8.250 nan 0.000 0.433 113 P HA 0.063 nan 4.420 nan 0.000 0.274 113 P C 0.633 178.055 177.300 0.205 0.000 1.237 113 P CA -0.268 62.843 63.100 0.018 0.000 0.793 113 P CB 0.766 32.469 31.700 0.005 0.000 0.977 114 K N -0.149 120.333 120.400 0.135 0.000 2.097 114 K HA 0.062 4.382 4.320 -0.001 0.000 0.205 114 K C 0.364 177.091 176.600 0.212 0.000 1.050 114 K CA 1.040 57.422 56.287 0.158 0.000 0.938 114 K CB -0.016 32.552 32.500 0.114 0.000 0.718 114 K HN 0.283 nan 8.250 nan 0.000 0.442 115 V N 1.098 121.094 119.914 0.137 0.000 2.760 115 V HA 0.246 4.366 4.120 -0.001 0.000 0.309 115 V C -0.852 175.231 176.094 -0.019 0.000 1.077 115 V CA -0.993 61.281 62.300 -0.043 0.000 0.910 115 V CB 2.245 33.946 31.823 -0.202 0.000 1.008 115 V HN -0.265 nan 8.190 nan 0.000 0.424 116 V N 5.119 124.967 119.914 -0.110 0.000 2.350 116 V HA 0.455 4.574 4.120 -0.001 0.000 0.285 116 V C -0.970 175.148 176.094 0.039 0.000 1.014 116 V CA -0.399 61.871 62.300 -0.050 0.000 0.831 116 V CB 1.439 33.158 31.823 -0.173 0.000 1.000 116 V HN 0.686 nan 8.190 nan 0.000 0.433 117 F N 7.082 126.986 119.950 -0.077 0.000 2.388 117 F HA 0.756 5.283 4.527 -0.000 0.000 0.358 117 F C -0.266 175.551 175.800 0.029 0.000 1.122 117 F CA -1.500 56.495 58.000 -0.009 0.000 1.056 117 F CB 1.364 40.395 39.000 0.052 0.000 1.155 117 F HN 0.373 nan 8.300 nan 0.000 0.461 118 M N 4.726 124.490 119.600 0.274 0.000 2.591 118 M HA 0.412 4.891 4.480 -0.001 0.000 0.306 118 M C -0.856 175.459 176.300 0.024 0.000 1.190 118 M CA -0.727 54.617 55.300 0.074 0.000 0.889 118 M CB 2.781 35.530 32.600 0.248 0.000 1.728 118 M HN 0.463 nan 8.290 nan 0.000 0.458 119 E N 2.154 122.260 120.200 -0.157 0.000 2.340 119 E HA 0.541 4.891 4.350 -0.001 0.000 0.273 119 E C -2.088 174.122 176.600 -0.649 0.000 0.891 119 E CA -0.346 55.873 56.400 -0.302 0.000 0.757 119 E CB 2.467 32.135 29.700 -0.054 0.000 1.231 119 E HN 0.797 nan 8.360 nan 0.000 0.439 120 N N 1.181 119.455 118.700 -0.709 0.000 3.227 120 N HA 0.173 4.912 4.740 -0.001 0.000 0.241 120 N C -0.833 174.365 175.510 -0.520 0.000 1.480 120 N CA -0.084 52.476 53.050 -0.817 0.000 0.886 120 N CB 1.611 39.248 38.487 -1.416 0.000 1.406 120 N HN 0.307 nan 8.380 nan 0.000 0.514 121 V N 0.382 120.077 119.914 -0.364 0.000 3.185 121 V HA 0.228 4.348 4.120 -0.001 0.000 0.305 121 V C 1.828 177.861 176.094 -0.101 0.000 1.090 121 V CA 0.031 62.222 62.300 -0.181 0.000 1.107 121 V CB 0.694 32.470 31.823 -0.078 0.000 1.061 121 V HN 0.927 nan 8.190 nan 0.000 0.480 122 K N 2.062 122.426 120.400 -0.061 0.000 2.063 122 K HA -0.250 4.069 4.320 -0.001 0.000 0.208 122 K C 1.957 178.582 176.600 0.041 0.000 1.048 122 K CA 2.295 58.573 56.287 -0.016 0.000 0.928 122 K CB -0.410 32.085 32.500 -0.010 0.000 0.713 122 K HN 0.909 nan 8.250 nan 0.000 0.442 123 N N -0.543 118.194 118.700 0.061 0.000 2.272 123 N HA -0.206 4.534 4.740 -0.001 0.000 0.185 123 N C 1.690 177.284 175.510 0.140 0.000 1.014 123 N CA 0.923 54.032 53.050 0.099 0.000 0.870 123 N CB -0.136 38.421 38.487 0.118 0.000 0.975 123 N HN 0.214 nan 8.380 nan 0.000 0.433 124 F N 1.891 121.805 119.950 -0.059 0.000 2.115 124 F HA -0.267 4.260 4.527 -0.001 0.000 0.300 124 F C 2.314 178.079 175.800 -0.059 0.000 1.092 124 F CA 1.529 59.442 58.000 -0.146 0.000 1.245 124 F CB -0.584 38.219 39.000 -0.328 0.000 0.995 124 F HN 0.086 nan 8.300 nan 0.000 0.481 125 A N -0.299 122.584 122.820 0.105 0.000 1.849 125 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 125 A C 2.322 179.903 177.584 -0.004 0.000 1.202 125 A CA 2.797 54.865 52.037 0.051 0.000 0.629 125 A CB -1.485 17.555 19.000 0.067 0.000 0.834 125 A HN 0.483 nan 8.150 nan 0.000 0.447 126 S N -1.186 114.525 115.700 0.018 0.000 2.528 126 S HA 0.013 4.483 4.470 -0.001 0.000 0.219 126 S C 0.766 175.364 174.600 -0.004 0.000 0.985 126 S CA 0.394 58.597 58.200 0.005 0.000 0.914 126 S CB -0.760 62.448 63.200 0.013 0.000 0.776 126 S HN 0.689 nan 8.310 nan 0.000 0.526 127 H N 2.842 121.864 119.070 -0.081 0.000 3.173 127 H HA 0.100 4.656 4.556 -0.001 0.000 0.311 127 H C 0.301 175.581 175.328 -0.081 0.000 0.972 127 H CA 1.707 57.713 56.048 -0.070 0.000 1.384 127 H CB -0.293 29.429 29.762 -0.066 0.000 1.349 127 H HN 0.295 nan 8.280 nan 0.000 0.582 128 D N 3.370 123.357 120.400 -0.689 0.000 2.705 128 D HA -0.279 4.361 4.640 -0.001 0.000 0.240 128 D C 0.178 176.364 176.300 -0.191 0.000 1.137 128 D CA 1.638 55.359 54.000 -0.464 0.000 0.677 128 D CB -1.584 38.936 40.800 -0.465 0.000 1.049 128 D HN 0.995 nan 8.370 nan 0.000 0.427 129 N N -1.402 117.215 118.700 -0.137 0.000 2.886 129 N HA -0.274 4.466 4.740 -0.001 0.000 0.223 129 N C 1.153 176.634 175.510 -0.048 0.000 0.828 129 N CA 2.324 55.333 53.050 -0.070 0.000 1.180 129 N CB -1.268 37.188 38.487 -0.052 0.000 0.972 129 N HN 0.940 nan 8.380 nan 0.000 0.616 130 G N -2.069 106.695 108.800 -0.060 0.000 2.240 130 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.181 130 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.181 130 G C 0.374 175.255 174.900 -0.031 0.000 1.028 130 G CA 0.253 45.329 45.100 -0.040 0.000 0.760 130 G HN 0.230 nan 8.290 nan 0.000 0.508 131 N N 0.970 119.658 118.700 -0.020 0.000 2.250 131 N HA -0.050 4.689 4.740 -0.001 0.000 0.181 131 N C 2.481 178.034 175.510 0.072 0.000 1.017 131 N CA 1.927 54.996 53.050 0.030 0.000 0.866 131 N CB -0.567 37.954 38.487 0.057 0.000 0.985 131 N HN 0.566 nan 8.380 nan 0.000 0.429 132 T N 0.646 115.224 114.554 0.040 0.000 2.684 132 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 132 T C 1.984 176.576 174.700 -0.181 0.000 1.036 132 T CA 0.810 62.904 62.100 -0.010 0.000 1.148 132 T CB -0.670 68.007 68.868 -0.319 0.000 0.863 132 T HN 0.052 nan 8.240 nan 0.000 0.436 133 L N 1.763 122.812 121.223 -0.290 0.000 2.046 133 L HA 0.014 4.354 4.340 -0.001 0.000 0.208 133 L C 2.603 179.409 176.870 -0.107 0.000 1.077 133 L CA 1.979 56.711 54.840 -0.181 0.000 0.747 133 L CB -1.047 40.977 42.059 -0.059 0.000 0.896 133 L HN 0.401 nan 8.230 nan 0.000 0.432 134 E N -1.115 119.046 120.200 -0.064 0.000 2.118 134 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 134 E C 2.074 178.641 176.600 -0.055 0.000 0.992 134 E CA 1.649 58.013 56.400 -0.060 0.000 0.804 134 E CB -0.034 29.658 29.700 -0.013 0.000 0.741 134 E HN 0.409 nan 8.360 nan 0.000 0.458 135 V N 0.107 120.039 119.914 0.029 0.000 2.407 135 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 135 V C 2.256 178.384 176.094 0.058 0.000 1.055 135 V CA 1.280 63.638 62.300 0.098 0.000 1.049 135 V CB -0.052 31.920 31.823 0.248 0.000 0.662 135 V HN 0.220 nan 8.190 nan 0.000 0.455 136 V N -0.197 119.651 119.914 -0.110 0.000 2.379 136 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 136 V C 2.388 178.264 176.094 -0.364 0.000 1.044 136 V CA 2.186 64.310 62.300 -0.294 0.000 1.036 136 V CB -0.545 30.945 31.823 -0.555 0.000 0.664 136 V HN 0.556 nan 8.190 nan 0.000 0.453 137 K N 0.472 120.468 120.400 -0.673 0.000 1.991 137 K HA -0.231 4.088 4.320 -0.001 0.000 0.212 137 K C 2.051 178.405 176.600 -0.410 0.000 1.049 137 K CA 2.056 57.695 56.287 -1.080 0.000 0.932 137 K CB -0.234 31.814 32.500 -0.753 0.000 0.717 137 K HN 0.441 nan 8.250 nan 0.000 0.441 138 N N 0.225 118.811 118.700 -0.190 0.000 2.120 138 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 138 N C 1.774 177.293 175.510 0.015 0.000 1.024 138 N CA 1.818 54.835 53.050 -0.055 0.000 0.852 138 N CB -0.811 37.663 38.487 -0.021 0.000 1.003 138 N HN 0.274 nan 8.380 nan 0.000 0.424 139 T N 1.692 116.288 114.554 0.070 0.000 2.759 139 T HA -0.062 4.288 4.350 -0.001 0.000 0.269 139 T C 1.888 176.674 174.700 0.143 0.000 1.042 139 T CA 0.960 63.153 62.100 0.156 0.000 1.140 139 T CB -0.021 69.054 68.868 0.345 0.000 0.864 139 T HN 0.134 nan 8.240 nan 0.000 0.455 140 M N 1.311 120.991 119.600 0.133 0.000 2.193 140 M HA 0.070 4.549 4.480 -0.001 0.000 0.265 140 M C 2.033 178.456 176.300 0.205 0.000 1.071 140 M CA 0.977 56.381 55.300 0.174 0.000 1.140 140 M CB -1.161 31.586 32.600 0.246 0.000 1.369 140 M HN 0.187 nan 8.290 nan 0.000 0.423 141 N N 0.787 119.560 118.700 0.122 0.000 2.142 141 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 141 N C 1.374 176.953 175.510 0.114 0.000 1.023 141 N CA 1.124 54.247 53.050 0.122 0.000 0.852 141 N CB -0.269 38.255 38.487 0.061 0.000 0.998 141 N HN 0.521 nan 8.380 nan 0.000 0.424 142 E N 0.332 120.587 120.200 0.092 0.000 2.478 142 E HA 0.015 4.365 4.350 -0.001 0.000 0.198 142 E C 1.178 177.839 176.600 0.101 0.000 1.046 142 E CA 0.184 56.630 56.400 0.078 0.000 0.870 142 E CB 0.099 29.833 29.700 0.056 0.000 0.818 142 E HN 0.319 nan 8.360 nan 0.000 0.527 143 L N 0.102 121.423 121.223 0.162 0.000 2.640 143 L HA 0.083 4.423 4.340 -0.001 0.000 0.230 143 L C -0.059 176.976 176.870 0.275 0.000 1.123 143 L CA -0.088 54.884 54.840 0.220 0.000 0.900 143 L CB 0.343 42.554 42.059 0.254 0.000 1.146 143 L HN 0.048 nan 8.230 nan 0.000 0.484 144 D N -0.843 119.672 120.400 0.193 0.000 2.809 144 D HA -0.237 4.403 4.640 -0.001 0.000 0.234 144 D C -0.856 175.458 176.300 0.023 0.000 1.111 144 D CA 0.636 54.682 54.000 0.078 0.000 0.726 144 D CB -1.109 39.678 40.800 -0.021 0.000 1.089 144 D HN 0.186 nan 8.370 nan 0.000 0.436 145 Y N -0.283 120.078 120.300 0.100 0.000 2.536 145 Y HA 0.538 5.088 4.550 -0.000 0.000 0.347 145 Y C 0.902 176.898 175.900 0.161 0.000 1.000 145 Y CA -0.382 57.799 58.100 0.134 0.000 1.051 145 Y CB 1.721 40.266 38.460 0.142 0.000 1.259 145 Y HN 0.063 nan 8.280 nan 0.000 0.468 146 S N 0.932 116.842 115.700 0.349 0.000 2.624 146 S HA 0.531 5.001 4.470 -0.001 0.000 0.263 146 S C -1.058 173.719 174.600 0.295 0.000 1.287 146 S CA -0.416 57.933 58.200 0.248 0.000 0.990 146 S CB 0.856 64.194 63.200 0.230 0.000 0.950 146 S HN 0.468 nan 8.310 nan 0.000 0.561 147 F N 1.613 121.526 119.950 -0.060 0.000 2.577 147 F HA 0.365 4.892 4.527 -0.001 0.000 0.344 147 F C -0.585 175.165 175.800 -0.083 0.000 1.145 147 F CA -0.620 57.382 58.000 0.004 0.000 0.996 147 F CB 1.140 40.178 39.000 0.063 0.000 1.248 147 F HN 0.692 nan 8.300 nan 0.000 0.447 148 H N 5.346 124.347 119.070 -0.115 0.000 2.691 148 H HA 0.651 5.206 4.556 -0.001 0.000 0.281 148 H C -0.615 174.760 175.328 0.079 0.000 1.121 148 H CA -0.451 55.651 56.048 0.090 0.000 1.254 148 H CB 1.196 31.078 29.762 0.200 0.000 1.390 148 H HN 0.654 nan 8.280 nan 0.000 0.491 149 A N 3.566 126.456 122.820 0.116 0.000 2.330 149 A HA 0.646 4.966 4.320 -0.001 0.000 0.327 149 A C -0.221 177.436 177.584 0.123 0.000 1.155 149 A CA -0.662 51.428 52.037 0.087 0.000 0.803 149 A CB 1.684 20.648 19.000 -0.061 0.000 1.208 149 A HN 0.657 nan 8.150 nan 0.000 0.477 150 K N 1.583 121.902 120.400 -0.135 0.000 2.578 150 K HA 0.523 4.843 4.320 -0.001 0.000 0.269 150 K C -2.034 174.412 176.600 -0.257 0.000 0.941 150 K CA -0.526 55.538 56.287 -0.371 0.000 0.847 150 K CB 2.119 33.992 32.500 -1.046 0.000 1.397 150 K HN 0.464 nan 8.250 nan 0.000 0.422 151 V N 4.963 124.798 119.914 -0.132 0.000 2.394 151 V HA 0.457 4.577 4.120 -0.001 0.000 0.282 151 V C -0.217 175.886 176.094 0.015 0.000 1.031 151 V CA -0.686 61.593 62.300 -0.035 0.000 0.881 151 V CB 1.064 32.874 31.823 -0.021 0.000 0.982 151 V HN 0.553 nan 8.190 nan 0.000 0.451 152 L N 3.666 124.980 121.223 0.153 0.000 2.333 152 L HA 0.642 4.982 4.340 -0.001 0.000 0.269 152 L C -0.425 176.580 176.870 0.225 0.000 1.010 152 L CA -0.784 54.181 54.840 0.209 0.000 0.818 152 L CB 2.158 44.348 42.059 0.218 0.000 1.306 152 L HN 0.555 nan 8.230 nan 0.000 0.430 153 N N 0.077 118.891 118.700 0.190 0.000 2.399 153 N HA 0.448 5.188 4.740 -0.001 0.000 0.295 153 N C 0.432 176.035 175.510 0.155 0.000 1.048 153 N CA -0.025 53.095 53.050 0.117 0.000 0.886 153 N CB 2.128 40.630 38.487 0.026 0.000 1.185 153 N HN 0.697 nan 8.380 nan 0.000 0.487 154 A N 2.725 125.620 122.820 0.125 0.000 1.908 154 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 154 A C 1.740 179.332 177.584 0.014 0.000 1.181 154 A CA 1.840 53.949 52.037 0.120 0.000 0.627 154 A CB -1.011 18.033 19.000 0.074 0.000 0.818 154 A HN 0.772 nan 8.150 nan 0.000 0.445 155 L N -2.460 118.725 121.223 -0.064 0.000 2.642 155 L HA 0.037 4.377 4.340 -0.001 0.000 0.236 155 L C 0.587 177.270 176.870 -0.312 0.000 1.169 155 L CA 1.731 56.474 54.840 -0.160 0.000 0.851 155 L CB -0.661 41.325 42.059 -0.122 0.000 0.968 155 L HN 0.148 nan 8.230 nan 0.000 0.453 156 D N -1.282 118.866 120.400 -0.421 0.000 2.369 156 D HA 0.083 4.722 4.640 -0.001 0.000 0.211 156 D C -0.063 175.280 176.300 -1.594 0.000 1.077 156 D CA 0.434 53.912 54.000 -0.870 0.000 0.842 156 D CB 0.284 40.579 40.800 -0.841 0.000 0.947 156 D HN 0.540 nan 8.370 nan 0.000 0.509 157 Y N -0.637 119.307 120.300 -0.592 0.000 2.629 157 Y HA 0.330 4.880 4.550 -0.001 0.000 0.282 157 Y C 1.395 177.208 175.900 -0.146 0.000 0.994 157 Y CA -0.493 57.234 58.100 -0.621 0.000 1.126 157 Y CB 1.228 39.633 38.460 -0.092 0.000 1.187 157 Y HN -0.051 nan 8.280 nan 0.000 0.600 158 G N 0.553 109.229 108.800 -0.206 0.000 2.184 158 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.264 158 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.264 158 G C -0.237 174.682 174.900 0.030 0.000 0.975 158 G CA 0.068 45.244 45.100 0.126 0.000 0.642 158 G HN 0.228 nan 8.290 nan 0.000 0.536 159 I N 1.591 122.149 120.570 -0.020 0.000 2.436 159 I HA 0.350 4.520 4.170 -0.001 0.000 0.289 159 I C -2.195 173.869 176.117 -0.088 0.000 1.010 159 I CA -3.148 58.133 61.300 -0.031 0.000 1.098 159 I CB 1.733 39.745 38.000 0.019 0.000 1.266 159 I HN -0.144 nan 8.210 nan 0.000 0.434 160 P HA 0.182 nan 4.420 nan 0.000 0.252 160 P C -0.651 176.616 177.300 -0.055 0.000 1.727 160 P CA 0.011 63.041 63.100 -0.118 0.000 1.134 160 P CB 0.447 32.073 31.700 -0.125 0.000 1.876 161 Q N 1.705 121.479 119.800 -0.044 0.000 2.364 161 Q HA 0.166 4.506 4.340 -0.001 0.000 0.257 161 Q C -0.775 175.213 176.000 -0.021 0.000 0.956 161 Q CA -0.650 55.139 55.803 -0.024 0.000 0.924 161 Q CB 2.073 30.804 28.738 -0.011 0.000 1.413 161 Q HN 0.089 nan 8.270 nan 0.000 0.418 162 K N 3.877 124.260 120.400 -0.029 0.000 2.737 162 K HA 0.135 4.455 4.320 -0.001 0.000 0.251 162 K C -0.466 176.126 176.600 -0.014 0.000 1.280 162 K CA -0.018 56.254 56.287 -0.025 0.000 1.219 162 K CB 0.124 32.601 32.500 -0.038 0.000 1.587 162 K HN 0.395 nan 8.250 nan 0.000 0.279 163 R N 2.401 122.904 120.500 0.006 0.000 2.239 163 R HA 0.115 4.454 4.340 -0.001 0.000 0.332 163 R C -1.087 175.235 176.300 0.035 0.000 0.988 163 R CA -0.397 55.713 56.100 0.017 0.000 0.859 163 R CB 0.623 30.940 30.300 0.028 0.000 1.148 163 R HN 0.317 nan 8.270 nan 0.000 0.482 164 E N 4.482 124.692 120.200 0.016 0.000 2.146 164 E HA 0.325 4.675 4.350 -0.001 0.000 0.282 164 E C -0.530 176.052 176.600 -0.031 0.000 0.989 164 E CA -0.792 55.620 56.400 0.019 0.000 0.799 164 E CB 1.385 31.090 29.700 0.008 0.000 1.088 164 E HN 0.270 nan 8.360 nan 0.000 0.397 165 R N 1.898 122.363 120.500 -0.059 0.000 2.795 165 R HA 0.438 4.778 4.340 -0.001 0.000 0.275 165 R C -0.795 175.241 176.300 -0.440 0.000 0.981 165 R CA -1.269 54.655 56.100 -0.294 0.000 0.917 165 R CB 1.846 31.877 30.300 -0.447 0.000 1.202 165 R HN 0.500 nan 8.270 nan 0.000 0.469 166 I N 1.970 122.264 120.570 -0.460 0.000 2.325 166 I HA 0.233 4.403 4.170 -0.001 0.000 0.291 166 I C -1.152 174.682 176.117 -0.471 0.000 1.019 166 I CA -0.277 60.829 61.300 -0.322 0.000 1.302 166 I CB 0.158 38.078 38.000 -0.134 0.000 1.401 166 I HN 0.335 nan 8.210 nan 0.000 0.485 167 Y N 7.576 127.879 120.300 0.004 0.000 2.331 167 Y HA 0.576 5.126 4.550 -0.000 0.000 0.338 167 Y C -0.211 175.833 175.900 0.240 0.000 0.976 167 Y CA -0.646 57.556 58.100 0.170 0.000 1.137 167 Y CB 1.411 40.051 38.460 0.300 0.000 1.172 167 Y HN 0.403 nan 8.280 nan 0.000 0.478 168 M N 5.684 125.486 119.600 0.336 0.000 2.078 168 M HA 0.461 4.941 4.480 -0.001 0.000 0.320 168 M C -1.395 175.017 176.300 0.186 0.000 0.969 168 M CA -0.427 54.954 55.300 0.134 0.000 0.929 168 M CB 1.151 33.761 32.600 0.016 0.000 1.504 168 M HN 0.354 nan 8.290 nan 0.000 0.419 169 I N 2.731 123.322 120.570 0.035 0.000 2.339 169 I HA 0.423 4.593 4.170 -0.001 0.000 0.290 169 I C -0.615 175.344 176.117 -0.263 0.000 0.994 169 I CA -0.671 60.473 61.300 -0.259 0.000 1.191 169 I CB 0.984 38.533 38.000 -0.751 0.000 1.343 169 I HN 0.683 nan 8.210 nan 0.000 0.458 170 C N 6.628 125.744 119.300 -0.306 0.000 2.369 170 C HA 0.631 5.091 4.460 -0.001 0.000 0.322 170 C C -0.192 174.686 174.990 -0.187 0.000 1.258 170 C CA -0.686 58.282 59.018 -0.084 0.000 1.487 170 C CB 0.442 28.208 27.740 0.043 0.000 2.165 170 C HN 0.510 nan 8.230 nan 0.000 0.483 171 F N 1.678 121.782 119.950 0.257 0.000 2.443 171 F HA 0.525 5.051 4.527 -0.000 0.000 0.335 171 F C 0.920 176.842 175.800 0.205 0.000 1.104 171 F CA -0.611 57.509 58.000 0.201 0.000 1.013 171 F CB 0.851 39.898 39.000 0.079 0.000 1.136 171 F HN 0.465 nan 8.300 nan 0.000 0.470 172 R N 2.090 122.688 120.500 0.163 0.000 2.623 172 R HA 0.022 4.362 4.340 -0.001 0.000 0.271 172 R C 1.063 177.278 176.300 -0.143 0.000 1.043 172 R CA -0.070 55.761 56.100 -0.448 0.000 1.083 172 R CB 0.455 30.524 30.300 -0.386 0.000 0.974 172 R HN 0.693 nan 8.270 nan 0.000 0.436 173 N N 2.697 121.282 118.700 -0.191 0.000 2.205 173 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 173 N C 0.585 176.068 175.510 -0.045 0.000 1.015 173 N CA 1.463 54.480 53.050 -0.056 0.000 0.862 173 N CB -0.133 38.327 38.487 -0.045 0.000 0.986 173 N HN 0.562 nan 8.380 nan 0.000 0.429 174 D N 1.514 121.868 120.400 -0.076 0.000 2.269 174 D HA -0.187 4.452 4.640 -0.001 0.000 0.191 174 D C 0.644 176.925 176.300 -0.032 0.000 1.007 174 D CA 0.953 54.922 54.000 -0.052 0.000 0.855 174 D CB -0.832 39.934 40.800 -0.057 0.000 0.979 174 D HN 0.313 nan 8.370 nan 0.000 0.452 175 L N 0.947 122.156 121.223 -0.023 0.000 2.499 175 L HA 0.106 4.445 4.340 -0.001 0.000 0.273 175 L C 0.562 177.421 176.870 -0.019 0.000 1.195 175 L CA 0.060 54.889 54.840 -0.019 0.000 0.882 175 L CB -0.009 42.051 42.059 0.002 0.000 1.133 175 L HN -0.003 nan 8.230 nan 0.000 0.483 176 N N 4.104 122.787 118.700 -0.028 0.000 3.259 176 N HA 0.147 4.886 4.740 -0.001 0.000 0.308 176 N C -0.289 175.196 175.510 -0.042 0.000 1.334 176 N CA -0.259 52.781 53.050 -0.017 0.000 1.202 176 N CB 0.305 38.788 38.487 -0.007 0.000 1.485 176 N HN 0.495 nan 8.380 nan 0.000 0.549 177 I N 1.961 122.469 120.570 -0.105 0.000 2.574 177 I HA -0.067 4.103 4.170 -0.001 0.000 0.291 177 I C 0.957 176.984 176.117 -0.151 0.000 1.131 177 I CA 0.883 62.021 61.300 -0.270 0.000 1.352 177 I CB -0.094 37.456 38.000 -0.750 0.000 1.431 177 I HN 0.248 nan 8.210 nan 0.000 0.543 178 Q N 4.032 123.782 119.800 -0.083 0.000 2.110 178 Q HA 0.110 4.449 4.340 -0.001 0.000 0.232 178 Q C 0.458 176.434 176.000 -0.041 0.000 0.810 178 Q CA -0.109 55.688 55.803 -0.010 0.000 1.083 178 Q CB 0.414 29.168 28.738 0.026 0.000 1.193 178 Q HN 0.740 nan 8.270 nan 0.000 0.471 179 N N -0.868 117.767 118.700 -0.109 0.000 2.160 179 N HA 0.034 4.774 4.740 -0.001 0.000 0.226 179 N C -0.366 175.031 175.510 -0.189 0.000 1.256 179 N CA -0.420 52.539 53.050 -0.151 0.000 0.890 179 N CB 0.076 38.434 38.487 -0.215 0.000 1.116 179 N HN 0.024 nan 8.380 nan 0.000 0.517 180 F N 3.270 123.014 119.950 -0.344 0.000 2.553 180 F HA 0.271 4.797 4.527 -0.001 0.000 0.356 180 F C 0.300 175.897 175.800 -0.339 0.000 1.142 180 F CA -0.141 57.626 58.000 -0.388 0.000 1.322 180 F CB 0.644 39.325 39.000 -0.531 0.000 1.126 180 F HN 0.303 nan 8.300 nan 0.000 0.599 181 Q N 3.639 122.399 119.800 -1.734 0.000 2.511 181 Q HA 0.489 4.829 4.340 -0.001 0.000 0.289 181 Q C -1.987 173.148 176.000 -1.441 0.000 1.021 181 Q CA -0.973 54.069 55.803 -1.268 0.000 0.785 181 Q CB 1.628 30.052 28.738 -0.523 0.000 1.472 181 Q HN 0.505 nan 8.270 nan 0.000 0.411 182 F N 1.097 120.698 119.950 -0.581 0.000 2.379 182 F HA 0.461 4.988 4.527 -0.000 0.000 0.332 182 F C -1.943 173.757 175.800 -0.166 0.000 1.096 182 F CA -2.185 55.647 58.000 -0.279 0.000 1.105 182 F CB 0.829 39.780 39.000 -0.081 0.000 1.189 182 F HN 0.403 nan 8.300 nan 0.000 0.515 183 P HA -0.043 nan 4.420 nan 0.000 0.264 183 P C -0.729 176.711 177.300 0.234 0.000 1.183 183 P CA -0.012 63.144 63.100 0.093 0.000 0.763 183 P CB 0.367 32.066 31.700 -0.001 0.000 0.807 184 K N 4.579 125.073 120.400 0.156 0.000 2.270 184 K HA 0.297 4.617 4.320 -0.001 0.000 0.276 184 K C -2.143 174.537 176.600 0.132 0.000 1.023 184 K CA -1.695 54.667 56.287 0.125 0.000 0.955 184 K CB -0.315 32.214 32.500 0.049 0.000 0.975 184 K HN 0.302 nan 8.250 nan 0.000 0.471 185 P HA 0.195 nan 4.420 nan 0.000 0.274 185 P C -0.763 176.406 177.300 -0.219 0.000 1.260 185 P CA -0.148 62.655 63.100 -0.495 0.000 0.793 185 P CB 0.347 31.773 31.700 -0.457 0.000 1.048 186 F N -3.583 116.148 119.950 -0.365 0.000 2.741 186 F HA 0.395 4.922 4.527 -0.000 0.000 0.311 186 F C -0.765 174.914 175.800 -0.202 0.000 1.149 186 F CA -1.403 56.459 58.000 -0.231 0.000 0.930 186 F CB 0.436 39.312 39.000 -0.206 0.000 1.312 186 F HN 0.069 nan 8.300 nan 0.000 0.450 187 E N 1.796 122.086 120.200 0.149 0.000 2.708 187 E HA -0.024 4.325 4.350 -0.001 0.000 0.260 187 E C -0.692 175.929 176.600 0.035 0.000 0.937 187 E CA 0.288 56.726 56.400 0.064 0.000 0.953 187 E CB 0.843 30.597 29.700 0.089 0.000 0.915 187 E HN 0.654 nan 8.360 nan 0.000 0.487 188 L N 5.278 126.446 121.223 -0.093 0.000 2.295 188 L HA 0.080 4.420 4.340 -0.001 0.000 0.288 188 L C 0.575 177.331 176.870 -0.190 0.000 1.079 188 L CA -0.133 54.588 54.840 -0.198 0.000 0.830 188 L CB 0.084 41.954 42.059 -0.315 0.000 1.200 188 L HN 0.317 nan 8.230 nan 0.000 0.438 189 N N 2.380 121.019 118.700 -0.103 0.000 2.453 189 N HA 0.163 4.902 4.740 -0.001 0.000 0.270 189 N C -0.978 174.480 175.510 -0.086 0.000 1.195 189 N CA -0.337 52.693 53.050 -0.033 0.000 0.902 189 N CB 0.315 38.829 38.487 0.045 0.000 1.186 189 N HN 0.519 nan 8.380 nan 0.000 0.510 190 T N 0.120 114.444 114.554 -0.383 0.000 3.047 190 T HA 0.467 4.817 4.350 -0.001 0.000 0.340 190 T C -1.382 172.940 174.700 -0.630 0.000 1.421 190 T CA -0.468 61.479 62.100 -0.255 0.000 1.090 190 T CB 0.878 69.672 68.868 -0.123 0.000 1.292 190 T HN 0.048 nan 8.240 nan 0.000 0.480 191 F N -0.062 119.890 119.950 0.002 0.000 2.664 191 F HA 0.559 5.086 4.527 -0.000 0.000 0.329 191 F C 1.508 177.299 175.800 -0.015 0.000 1.090 191 F CA -1.160 56.839 58.000 -0.002 0.000 0.978 191 F CB 0.438 39.441 39.000 0.004 0.000 1.378 191 F HN 0.347 nan 8.300 nan 0.000 0.495 192 V N 1.393 121.414 119.914 0.178 0.000 2.222 192 V HA -0.395 3.725 4.120 -0.001 0.000 0.252 192 V C 2.415 178.533 176.094 0.039 0.000 1.060 192 V CA 2.831 65.159 62.300 0.046 0.000 1.027 192 V CB -0.909 30.931 31.823 0.028 0.000 0.644 192 V HN 0.887 nan 8.190 nan 0.000 0.448 193 K N 0.293 120.741 120.400 0.080 0.000 2.242 193 K HA -0.296 4.024 4.320 -0.001 0.000 0.206 193 K C 1.452 178.080 176.600 0.046 0.000 1.045 193 K CA 2.424 58.741 56.287 0.051 0.000 0.930 193 K CB -0.529 32.001 32.500 0.050 0.000 0.726 193 K HN 0.523 nan 8.250 nan 0.000 0.462 194 D N 0.699 121.145 120.400 0.076 0.000 2.289 194 D HA -0.015 4.625 4.640 -0.001 0.000 0.207 194 D C 1.729 178.042 176.300 0.022 0.000 0.966 194 D CA 0.816 54.850 54.000 0.057 0.000 0.868 194 D CB 0.143 40.995 40.800 0.087 0.000 0.943 194 D HN 0.339 nan 8.370 nan 0.000 0.514 195 L N 0.389 121.614 121.223 0.003 0.000 2.607 195 L HA 0.185 4.525 4.340 -0.001 0.000 0.228 195 L C 1.037 177.888 176.870 -0.033 0.000 1.123 195 L CA -0.116 54.712 54.840 -0.019 0.000 0.890 195 L CB 0.112 42.148 42.059 -0.038 0.000 1.103 195 L HN -0.134 nan 8.230 nan 0.000 0.468 196 L N 0.314 121.518 121.223 -0.033 0.000 2.461 196 L HA 0.072 4.411 4.340 -0.001 0.000 0.259 196 L C 0.130 176.982 176.870 -0.029 0.000 1.248 196 L CA 0.149 54.966 54.840 -0.039 0.000 0.823 196 L CB 0.310 42.350 42.059 -0.033 0.000 1.111 196 L HN 0.029 nan 8.230 nan 0.000 0.516 197 L N 0.313 121.516 121.223 -0.033 0.000 2.322 197 L HA 0.452 4.792 4.340 -0.001 0.000 0.269 197 L C -2.175 174.678 176.870 -0.028 0.000 1.012 197 L CA -1.957 52.858 54.840 -0.042 0.000 0.815 197 L CB 1.765 43.773 42.059 -0.084 0.000 1.295 197 L HN 0.323 nan 8.230 nan 0.000 0.438 198 P HA 0.013 nan 4.420 nan 0.000 0.266 198 P C -0.327 176.970 177.300 -0.005 0.000 1.195 198 P CA -0.120 62.972 63.100 -0.012 0.000 0.768 198 P CB 0.500 32.192 31.700 -0.013 0.000 0.838 199 D N 0.399 120.802 120.400 0.005 0.000 2.190 199 D HA -0.173 4.466 4.640 -0.001 0.000 0.200 199 D C 1.862 178.178 176.300 0.028 0.000 0.992 199 D CA 1.412 55.422 54.000 0.017 0.000 0.854 199 D CB -0.601 40.210 40.800 0.019 0.000 0.936 199 D HN 0.306 nan 8.370 nan 0.000 0.462 200 S N 0.025 115.736 115.700 0.018 0.000 2.402 200 S HA -0.222 4.248 4.470 -0.001 0.000 0.233 200 S C 1.457 176.075 174.600 0.030 0.000 1.030 200 S CA 1.301 59.513 58.200 0.020 0.000 1.003 200 S CB -0.081 63.122 63.200 0.005 0.000 0.813 200 S HN 0.354 nan 8.310 nan 0.000 0.477 201 E N -0.519 119.694 120.200 0.021 0.000 2.476 201 E HA 0.127 4.476 4.350 -0.001 0.000 0.199 201 E C 1.377 178.069 176.600 0.154 0.000 1.021 201 E CA 0.261 56.678 56.400 0.027 0.000 0.907 201 E CB 0.493 30.152 29.700 -0.068 0.000 0.974 201 E HN 0.430 nan 8.360 nan 0.000 0.489 202 V N 0.808 120.792 119.914 0.116 0.000 3.565 202 V HA -0.049 4.071 4.120 -0.001 0.000 0.260 202 V C 1.757 177.876 176.094 0.041 0.000 1.231 202 V CA 0.358 62.691 62.300 0.054 0.000 1.100 202 V CB -0.044 31.777 31.823 -0.003 0.000 0.807 202 V HN 0.130 nan 8.190 nan 0.000 0.454 203 E N 1.432 121.719 120.200 0.145 0.000 2.196 203 E HA -0.392 3.958 4.350 -0.001 0.000 0.222 203 E C 1.893 178.569 176.600 0.128 0.000 1.072 203 E CA 2.604 59.080 56.400 0.126 0.000 0.902 203 E CB -0.414 29.365 29.700 0.132 0.000 0.780 203 E HN 1.008 nan 8.360 nan 0.000 0.467 204 H N -0.592 118.517 119.070 0.065 0.000 2.518 204 H HA -0.019 4.537 4.556 -0.001 0.000 0.289 204 H C 1.793 177.178 175.328 0.095 0.000 1.051 204 H CA 0.860 56.952 56.048 0.074 0.000 1.280 204 H CB -0.237 29.572 29.762 0.079 0.000 1.380 204 H HN 0.148 nan 8.280 nan 0.000 0.566 205 L N 1.178 122.209 121.223 -0.320 0.000 2.592 205 L HA 0.185 4.524 4.340 -0.001 0.000 0.227 205 L C -0.017 176.859 176.870 0.010 0.000 1.127 205 L CA -0.447 54.300 54.840 -0.155 0.000 0.884 205 L CB 0.488 42.431 42.059 -0.193 0.000 1.065 205 L HN 0.106 nan 8.230 nan 0.000 0.457 206 V N 1.609 121.537 119.914 0.025 0.000 2.637 206 V HA 0.083 4.203 4.120 -0.001 0.000 0.296 206 V C 0.224 176.367 176.094 0.081 0.000 1.046 206 V CA 0.250 62.594 62.300 0.072 0.000 1.066 206 V CB 1.409 33.267 31.823 0.058 0.000 0.968 206 V HN 0.107 nan 8.190 nan 0.000 0.483 207 I N 3.407 124.050 120.570 0.121 0.000 2.495 207 I HA 0.276 4.445 4.170 -0.001 0.000 0.277 207 I C -0.527 175.637 176.117 0.077 0.000 1.045 207 I CA -0.335 61.010 61.300 0.074 0.000 1.135 207 I CB 1.425 39.435 38.000 0.018 0.000 1.241 207 I HN 0.584 nan 8.210 nan 0.000 0.469 208 D N 6.200 126.628 120.400 0.047 0.000 2.325 208 D HA 0.295 4.935 4.640 -0.001 0.000 0.251 208 D C -0.338 175.974 176.300 0.021 0.000 1.196 208 D CA 0.009 54.034 54.000 0.041 0.000 0.866 208 D CB 0.742 41.561 40.800 0.031 0.000 1.101 208 D HN 0.344 nan 8.370 nan 0.000 0.476 209 R N 3.785 124.300 120.500 0.026 0.000 2.483 209 R HA 0.207 4.547 4.340 -0.001 0.000 0.303 209 R C 1.007 177.313 176.300 0.010 0.000 0.987 209 R CA -0.739 55.365 56.100 0.007 0.000 0.881 209 R CB 1.449 31.744 30.300 -0.008 0.000 1.177 209 R HN 0.390 nan 8.270 nan 0.000 0.451 210 K N 0.972 121.374 120.400 0.003 0.000 2.127 210 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 210 K C 1.020 177.621 176.600 0.002 0.000 1.047 210 K CA 1.979 58.268 56.287 0.003 0.000 0.927 210 K CB 0.075 32.575 32.500 -0.001 0.000 0.716 210 K HN 0.599 nan 8.250 nan 0.000 0.450 211 D N 1.014 121.413 120.400 -0.000 0.000 2.338 211 D HA -0.115 4.525 4.640 -0.001 0.000 0.239 211 D C 0.407 176.710 176.300 0.005 0.000 1.095 211 D CA 0.111 54.110 54.000 -0.001 0.000 0.888 211 D CB -0.424 40.373 40.800 -0.006 0.000 0.899 211 D HN 0.147 nan 8.370 nan 0.000 0.525 212 L N 1.550 122.781 121.223 0.013 0.000 2.536 212 L HA 0.111 4.451 4.340 -0.001 0.000 0.282 212 L C -0.173 176.700 176.870 0.005 0.000 1.147 212 L CA -0.423 54.430 54.840 0.022 0.000 0.936 212 L CB 0.290 42.372 42.059 0.038 0.000 1.279 212 L HN -0.236 nan 8.230 nan 0.000 0.461 213 V N 5.646 125.557 119.914 -0.005 0.000 3.641 213 V HA 0.338 4.458 4.120 -0.001 0.000 0.286 213 V C 0.494 176.572 176.094 -0.027 0.000 1.027 213 V CA -0.610 61.680 62.300 -0.016 0.000 1.032 213 V CB 1.481 33.291 31.823 -0.021 0.000 1.238 213 V HN 0.679 nan 8.190 nan 0.000 0.439 214 M N 1.485 121.065 119.600 -0.033 0.000 2.295 214 M HA 0.166 4.646 4.480 -0.001 0.000 0.219 214 M C 0.107 176.379 176.300 -0.045 0.000 0.981 214 M CA -0.164 55.110 55.300 -0.044 0.000 1.019 214 M CB 1.219 33.799 32.600 -0.034 0.000 2.528 214 M HN 0.911 nan 8.290 nan 0.000 0.445 215 T N -1.572 112.947 114.554 -0.059 0.000 3.086 215 T HA 0.316 4.666 4.350 -0.001 0.000 0.250 215 T C 0.246 174.915 174.700 -0.053 0.000 1.074 215 T CA 0.105 62.174 62.100 -0.053 0.000 0.988 215 T CB 0.242 69.076 68.868 -0.056 0.000 0.988 215 T HN 0.545 nan 8.240 nan 0.000 0.530 216 N N 1.236 119.901 118.700 -0.058 0.000 2.371 216 N HA 0.189 4.929 4.740 -0.001 0.000 0.280 216 N C -1.539 173.944 175.510 -0.045 0.000 1.084 216 N CA -0.551 52.468 53.050 -0.051 0.000 0.892 216 N CB 2.024 40.476 38.487 -0.059 0.000 1.653 216 N HN 0.270 nan 8.380 nan 0.000 0.480 217 Q N 0.810 120.589 119.800 -0.034 0.000 2.286 217 Q HA 0.080 4.420 4.340 -0.001 0.000 0.257 217 Q C -0.152 175.831 176.000 -0.028 0.000 0.941 217 Q CA -0.234 55.551 55.803 -0.029 0.000 0.912 217 Q CB 1.221 29.944 28.738 -0.024 0.000 1.192 217 Q HN 0.427 nan 8.270 nan 0.000 0.410 218 E N 2.602 122.786 120.200 -0.027 0.000 2.696 218 E HA -0.130 4.220 4.350 -0.001 0.000 0.270 218 E C -0.790 175.795 176.600 -0.025 0.000 0.958 218 E CA 0.481 56.867 56.400 -0.023 0.000 0.964 218 E CB 0.220 29.909 29.700 -0.019 0.000 0.948 218 E HN 0.454 nan 8.360 nan 0.000 0.472 219 I N 0.746 121.301 120.570 -0.026 0.000 2.437 219 I HA 0.349 4.519 4.170 -0.001 0.000 0.298 219 I C 0.255 176.343 176.117 -0.048 0.000 0.984 219 I CA -0.764 60.514 61.300 -0.036 0.000 1.214 219 I CB 1.850 39.826 38.000 -0.039 0.000 1.365 219 I HN 0.454 nan 8.210 nan 0.000 0.469 220 E N 3.223 123.392 120.200 -0.052 0.000 2.102 220 E HA 0.043 4.393 4.350 -0.001 0.000 0.190 220 E C -0.066 176.481 176.600 -0.089 0.000 0.971 220 E CA 0.679 57.044 56.400 -0.058 0.000 0.821 220 E CB -0.097 29.577 29.700 -0.044 0.000 0.777 220 E HN 0.660 nan 8.360 nan 0.000 0.460 221 Q N 1.754 121.494 119.800 -0.099 0.000 2.278 221 Q HA 0.255 4.595 4.340 -0.001 0.000 0.257 221 Q C -0.448 175.416 176.000 -0.228 0.000 0.928 221 Q CA -0.350 55.368 55.803 -0.143 0.000 0.932 221 Q CB 1.439 30.117 28.738 -0.101 0.000 1.221 221 Q HN 0.241 nan 8.270 nan 0.000 0.434 222 T N 0.301 114.607 114.554 -0.413 0.000 2.946 222 T HA 0.176 4.526 4.350 -0.001 0.000 0.311 222 T C 0.083 174.443 174.700 -0.566 0.000 1.063 222 T CA -0.341 61.259 62.100 -0.834 0.000 1.139 222 T CB 0.543 68.289 68.868 -1.870 0.000 0.994 222 T HN 0.475 nan 8.240 nan 0.000 0.547 223 T N 3.446 117.829 114.554 -0.285 0.000 2.893 223 T HA 0.498 4.848 4.350 -0.001 0.000 0.293 223 T C -2.612 172.350 174.700 0.436 0.000 1.027 223 T CA -1.498 60.667 62.100 0.108 0.000 0.988 223 T CB 2.181 71.078 68.868 0.048 0.000 1.043 223 T HN 0.469 nan 8.240 nan 0.000 0.461 224 P HA 0.185 nan 4.420 nan 0.000 0.226 224 P C -0.705 176.647 177.300 0.086 0.000 1.758 224 P CA -0.187 63.017 63.100 0.172 0.000 0.896 224 P CB -0.599 31.139 31.700 0.064 0.000 1.784 225 K N -1.755 118.716 120.400 0.119 0.000 2.597 225 K HA 0.431 4.751 4.320 -0.001 0.000 0.282 225 K C -0.746 175.905 176.600 0.085 0.000 0.975 225 K CA -0.831 55.498 56.287 0.070 0.000 0.867 225 K CB 0.473 33.004 32.500 0.052 0.000 1.465 225 K HN -0.130 nan 8.250 nan 0.000 0.417 226 T N -0.966 113.621 114.554 0.056 0.000 2.814 226 T HA 0.308 4.658 4.350 -0.001 0.000 0.297 226 T C -0.073 174.714 174.700 0.145 0.000 0.956 226 T CA -0.616 61.522 62.100 0.062 0.000 1.123 226 T CB 0.961 69.791 68.868 -0.062 0.000 0.902 226 T HN 0.597 nan 8.240 nan 0.000 0.528 227 V N 4.896 124.930 119.914 0.200 0.000 2.376 227 V HA 0.518 4.637 4.120 -0.001 0.000 0.287 227 V C 0.168 176.360 176.094 0.163 0.000 1.015 227 V CA -1.171 61.224 62.300 0.158 0.000 0.834 227 V CB 1.148 33.016 31.823 0.075 0.000 1.001 227 V HN 1.084 nan 8.190 nan 0.000 0.428 228 R N 5.274 125.796 120.500 0.037 0.000 2.316 228 R HA 0.370 4.710 4.340 -0.001 0.000 0.314 228 R C -0.100 176.057 176.300 -0.237 0.000 1.069 228 R CA -0.150 55.737 56.100 -0.355 0.000 0.959 228 R CB 0.987 31.053 30.300 -0.389 0.000 0.987 228 R HN 0.948 nan 8.270 nan 0.000 0.446 229 L N 3.026 124.086 121.223 -0.272 0.000 2.265 229 L HA 0.336 4.676 4.340 -0.001 0.000 0.195 229 L C 1.277 178.046 176.870 -0.169 0.000 1.083 229 L CA 0.712 55.453 54.840 -0.165 0.000 0.798 229 L CB 0.036 42.021 42.059 -0.123 0.000 0.989 229 L HN 0.779 nan 8.230 nan 0.000 0.472 230 G N -0.943 107.729 108.800 -0.215 0.000 3.105 230 G HA2 0.740 4.700 3.960 -0.001 0.000 0.277 230 G HA3 0.740 4.700 3.960 -0.001 0.000 0.277 230 G C -1.412 173.378 174.900 -0.184 0.000 1.375 230 G CA -0.364 44.640 45.100 -0.160 0.000 0.962 230 G HN -0.052 nan 8.290 nan 0.000 0.541 231 I N -1.251 119.260 120.570 -0.099 0.000 2.984 231 I HA 0.453 4.623 4.170 -0.001 0.000 0.303 231 I C -1.228 174.895 176.117 0.010 0.000 1.381 231 I CA -0.946 60.319 61.300 -0.058 0.000 0.988 231 I CB 2.556 40.515 38.000 -0.068 0.000 1.307 231 I HN 0.485 nan 8.210 nan 0.000 0.460 232 V N 3.606 123.553 119.914 0.055 0.000 3.001 232 V HA 0.918 5.038 4.120 -0.001 0.000 0.314 232 V C 0.604 176.711 176.094 0.021 0.000 1.099 232 V CA 0.774 63.106 62.300 0.053 0.000 0.989 232 V CB 1.488 33.366 31.823 0.093 0.000 1.040 232 V HN 1.134 nan 8.190 nan 0.000 0.434 233 G N 4.683 113.485 108.800 0.003 0.000 2.634 233 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.309 233 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.309 233 G C 0.693 175.591 174.900 -0.003 0.000 1.265 233 G CA 0.913 46.009 45.100 -0.006 0.000 0.998 233 G HN 0.950 nan 8.290 nan 0.000 0.551 234 K N 1.841 122.240 120.400 -0.003 0.000 2.486 234 K HA 0.288 4.608 4.320 -0.001 0.000 0.194 234 K C 1.744 178.345 176.600 0.000 0.000 1.033 234 K CA 0.913 57.199 56.287 -0.002 0.000 1.004 234 K CB -0.145 32.354 32.500 -0.001 0.000 0.798 234 K HN 1.889 nan 8.250 nan 0.000 0.495 235 G N 1.348 110.152 108.800 0.006 0.000 2.182 235 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.248 235 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.248 235 G C 0.303 175.212 174.900 0.015 0.000 1.042 235 G CA -0.041 45.062 45.100 0.006 0.000 0.775 235 G HN 0.483 nan 8.290 nan 0.000 0.501 236 G N -1.284 107.531 108.800 0.024 0.000 2.525 236 G HA2 0.551 4.511 3.960 -0.001 0.000 0.287 236 G HA3 0.551 4.511 3.960 -0.001 0.000 0.287 236 G C 0.316 175.247 174.900 0.051 0.000 1.350 236 G CA -0.457 44.661 45.100 0.031 0.000 1.039 236 G HN 0.563 nan 8.290 nan 0.000 0.513 237 Q N -0.479 119.352 119.800 0.052 0.000 2.308 237 Q HA 0.282 4.621 4.340 -0.001 0.000 0.313 237 Q C 1.190 177.239 176.000 0.082 0.000 1.075 237 Q CA 1.232 57.076 55.803 0.068 0.000 0.995 237 Q CB 0.339 29.110 28.738 0.055 0.000 1.107 237 Q HN 1.203 nan 8.270 nan 0.000 0.380 238 G N 2.978 111.852 108.800 0.123 0.000 2.147 238 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.244 238 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.244 238 G C 0.190 175.250 174.900 0.266 0.000 1.005 238 G CA 0.405 45.614 45.100 0.183 0.000 0.713 238 G HN 0.761 nan 8.290 nan 0.000 0.515 239 E N -1.178 119.160 120.200 0.230 0.000 2.759 239 E HA 0.149 4.499 4.350 -0.001 0.000 0.220 239 E C 0.799 177.502 176.600 0.172 0.000 0.974 239 E CA -0.426 56.111 56.400 0.227 0.000 1.148 239 E CB 0.849 30.600 29.700 0.085 0.000 1.059 239 E HN 0.504 nan 8.360 nan 0.000 0.493 240 R N 1.088 121.648 120.500 0.100 0.000 2.532 240 R HA 0.567 4.907 4.340 -0.001 0.000 0.295 240 R C -0.373 175.717 176.300 -0.350 0.000 0.968 240 R CA -0.388 55.628 56.100 -0.140 0.000 0.916 240 R CB 1.819 32.043 30.300 -0.127 0.000 1.124 240 R HN -0.055 nan 8.270 nan 0.000 0.463 241 I N 2.929 123.167 120.570 -0.554 0.000 2.433 241 I HA 0.374 4.543 4.170 -0.001 0.000 0.292 241 I C -0.898 174.790 176.117 -0.714 0.000 1.001 241 I CA -0.875 60.079 61.300 -0.576 0.000 1.119 241 I CB 1.103 38.876 38.000 -0.377 0.000 1.289 241 I HN 0.441 nan 8.210 nan 0.000 0.438 242 Y N 2.469 122.493 120.300 -0.460 0.000 2.587 242 Y HA 0.390 4.940 4.550 -0.000 0.000 0.337 242 Y C 0.591 176.398 175.900 -0.155 0.000 1.065 242 Y CA -1.135 56.782 58.100 -0.304 0.000 1.126 242 Y CB 1.705 39.956 38.460 -0.349 0.000 1.279 242 Y HN 0.472 nan 8.280 nan 0.000 0.489 243 S N 0.123 115.888 115.700 0.108 0.000 2.448 243 S HA 0.059 4.529 4.470 -0.001 0.000 0.279 243 S C 1.091 175.798 174.600 0.178 0.000 1.195 243 S CA -0.054 58.205 58.200 0.099 0.000 1.051 243 S CB 0.207 63.438 63.200 0.052 0.000 0.948 243 S HN 0.869 nan 8.310 nan 0.000 0.493 244 T N 2.917 117.586 114.554 0.192 0.000 3.077 244 T HA -0.051 4.298 4.350 -0.001 0.000 0.269 244 T C 1.588 176.364 174.700 0.125 0.000 1.146 244 T CA 0.642 62.858 62.100 0.194 0.000 1.091 244 T CB -0.281 68.659 68.868 0.120 0.000 0.892 244 T HN 0.586 nan 8.240 nan 0.000 0.533 245 R N 1.263 121.804 120.500 0.069 0.000 2.235 245 R HA 0.285 4.625 4.340 -0.001 0.000 0.213 245 R C 1.556 177.839 176.300 -0.029 0.000 1.059 245 R CA 0.794 56.879 56.100 -0.026 0.000 0.997 245 R CB -0.726 29.535 30.300 -0.065 0.000 0.884 245 R HN 0.603 nan 8.270 nan 0.000 0.462 246 G N -0.509 108.358 108.800 0.110 0.000 3.075 246 G HA2 0.414 4.374 3.960 -0.001 0.000 0.156 246 G HA3 0.414 4.374 3.960 -0.001 0.000 0.156 246 G C -0.302 174.781 174.900 0.306 0.000 1.403 246 G CA -0.106 45.115 45.100 0.201 0.000 1.033 246 G HN 0.262 nan 8.290 nan 0.000 0.589 247 I N -2.344 118.349 120.570 0.204 0.000 2.740 247 I HA 0.810 4.979 4.170 -0.001 0.000 0.303 247 I C 0.205 176.379 176.117 0.095 0.000 1.044 247 I CA -1.327 60.051 61.300 0.130 0.000 1.064 247 I CB 2.161 40.194 38.000 0.055 0.000 1.249 247 I HN 0.574 nan 8.210 nan 0.000 0.433 248 A N 5.523 128.395 122.820 0.086 0.000 2.425 248 A HA 0.488 4.808 4.320 -0.001 0.000 0.242 248 A C 0.328 177.894 177.584 -0.030 0.000 1.077 248 A CA -0.487 51.627 52.037 0.129 0.000 0.781 248 A CB 0.059 19.081 19.000 0.037 0.000 1.020 248 A HN 0.811 nan 8.150 nan 0.000 0.494 249 I N -1.052 119.435 120.570 -0.137 0.000 3.211 249 I HA 0.368 4.538 4.170 -0.001 0.000 0.297 249 I C 0.429 176.497 176.117 -0.082 0.000 1.095 249 I CA -0.542 60.615 61.300 -0.239 0.000 1.239 249 I CB 0.134 37.867 38.000 -0.445 0.000 1.455 249 I HN 0.463 nan 8.210 nan 0.000 0.630 250 T N 3.975 118.490 114.554 -0.065 0.000 2.888 250 T HA 0.272 4.621 4.350 -0.001 0.000 0.301 250 T C -0.011 174.689 174.700 0.001 0.000 1.001 250 T CA -0.247 61.842 62.100 -0.019 0.000 1.147 250 T CB 0.221 69.082 68.868 -0.012 0.000 0.931 250 T HN 0.199 nan 8.240 nan 0.000 0.541 251 L N 3.899 125.133 121.223 0.020 0.000 2.397 251 L HA 0.419 4.759 4.340 -0.001 0.000 0.271 251 L C 0.804 177.694 176.870 0.034 0.000 1.148 251 L CA 0.308 55.169 54.840 0.036 0.000 0.825 251 L CB 0.970 43.065 42.059 0.060 0.000 1.117 251 L HN 0.842 nan 8.230 nan 0.000 0.456 252 S N 0.794 116.512 115.700 0.029 0.000 2.634 252 S HA 0.837 5.306 4.470 -0.001 0.000 0.296 252 S C 0.368 174.963 174.600 -0.008 0.000 1.104 252 S CA -0.157 58.056 58.200 0.023 0.000 0.920 252 S CB 1.713 64.934 63.200 0.035 0.000 1.111 252 S HN 0.612 nan 8.310 nan 0.000 0.493 253 A N 0.109 122.896 122.820 -0.054 0.000 1.887 253 A HA 0.290 4.610 4.320 -0.001 0.000 0.212 253 A C 0.936 178.284 177.584 -0.393 0.000 1.198 253 A CA 0.404 52.292 52.037 -0.249 0.000 0.628 253 A CB -0.753 18.018 19.000 -0.381 0.000 0.847 253 A HN 0.835 nan 8.150 nan 0.000 0.449 254 Y N 0.557 120.877 120.300 0.033 0.000 2.555 254 Y HA 0.375 4.924 4.550 -0.001 0.000 0.259 254 Y C 1.580 177.491 175.900 0.019 0.000 1.179 254 Y CA -0.775 57.340 58.100 0.026 0.000 1.230 254 Y CB -0.334 38.142 38.460 0.026 0.000 1.146 254 Y HN 0.272 nan 8.280 nan 0.000 0.526 255 G N 0.509 109.366 108.800 0.094 0.000 2.474 255 G HA2 0.341 4.301 3.960 -0.001 0.000 0.233 255 G HA3 0.341 4.301 3.960 -0.001 0.000 0.233 255 G C 0.513 175.441 174.900 0.046 0.000 1.278 255 G CA 0.425 45.564 45.100 0.065 0.000 0.861 255 G HN 0.403 nan 8.290 nan 0.000 0.567 256 G N -1.239 107.586 108.800 0.042 0.000 3.175 256 G HA2 0.899 4.859 3.960 -0.001 0.000 0.255 256 G HA3 0.899 4.859 3.960 -0.001 0.000 0.255 256 G C 0.142 175.052 174.900 0.016 0.000 1.352 256 G CA -0.008 45.106 45.100 0.024 0.000 1.037 256 G HN 2.076 nan 8.290 nan 0.000 0.556 257 G N -1.679 107.118 108.800 -0.004 0.000 2.690 257 G HA2 0.089 4.049 3.960 -0.001 0.000 0.686 257 G HA3 0.089 4.049 3.960 -0.001 0.000 0.686 257 G C 0.554 175.402 174.900 -0.086 0.000 1.277 257 G CA 0.104 45.193 45.100 -0.018 0.000 0.799 257 G HN 1.274 nan 8.290 nan 0.000 0.613 258 I N 0.025 120.476 120.570 -0.198 0.000 2.399 258 I HA 0.051 4.220 4.170 -0.001 0.000 0.254 258 I C 1.561 177.380 176.117 -0.498 0.000 1.146 258 I CA 1.245 62.306 61.300 -0.398 0.000 1.412 258 I CB -0.299 37.340 38.000 -0.603 0.000 1.076 258 I HN 0.400 nan 8.210 nan 0.000 0.432 259 F N 1.187 121.117 119.950 -0.033 0.000 2.983 259 F HA 0.527 5.054 4.527 -0.001 0.000 0.307 259 F C 1.129 176.878 175.800 -0.085 0.000 1.218 259 F CA -0.654 57.317 58.000 -0.048 0.000 1.323 259 F CB -1.156 37.834 39.000 -0.015 0.000 0.989 259 F HN -0.093 nan 8.300 nan 0.000 0.509 260 A N 0.959 123.772 122.820 -0.011 0.000 2.600 260 A HA 0.015 4.334 4.320 -0.001 0.000 0.244 260 A C 1.401 178.906 177.584 -0.130 0.000 1.016 260 A CA 0.507 52.512 52.037 -0.054 0.000 0.778 260 A CB -0.285 18.672 19.000 -0.071 0.000 0.920 260 A HN 0.818 nan 8.150 nan 0.000 0.513 261 K N -0.139 120.224 120.400 -0.063 0.000 3.548 261 K HA -0.295 4.024 4.320 -0.001 0.000 0.310 261 K C 1.048 177.612 176.600 -0.061 0.000 1.282 261 K CA 2.321 58.570 56.287 -0.064 0.000 1.008 261 K CB -2.132 30.319 32.500 -0.082 0.000 1.265 261 K HN 1.147 nan 8.250 nan 0.000 0.430 262 T N -3.773 110.743 114.554 -0.064 0.000 2.989 262 T HA 0.414 4.763 4.350 -0.001 0.000 0.250 262 T C 0.858 175.655 174.700 0.161 0.000 0.981 262 T CA 0.565 62.678 62.100 0.021 0.000 0.980 262 T CB 1.122 69.965 68.868 -0.043 0.000 1.133 262 T HN 0.969 nan 8.240 nan 0.000 0.489 263 G N 0.154 109.039 108.800 0.143 0.000 2.690 263 G HA2 0.352 4.312 3.960 -0.001 0.000 0.686 263 G HA3 0.352 4.312 3.960 -0.001 0.000 0.686 263 G C -0.087 174.720 174.900 -0.155 0.000 1.277 263 G CA -0.553 44.581 45.100 0.057 0.000 0.799 263 G HN 0.944 nan 8.290 nan 0.000 0.613 264 G N -0.277 108.096 108.800 -0.710 0.000 2.372 264 G HA2 0.688 4.648 3.960 -0.001 0.000 0.283 264 G HA3 0.688 4.648 3.960 -0.001 0.000 0.283 264 G C -0.812 173.590 174.900 -0.831 0.000 1.177 264 G CA -0.384 43.932 45.100 -1.307 0.000 0.842 264 G HN 0.774 nan 8.290 nan 0.000 0.503 265 Y N 0.520 120.621 120.300 -0.332 0.000 2.499 265 Y HA 0.412 4.962 4.550 -0.001 0.000 0.347 265 Y C -0.022 175.809 175.900 -0.115 0.000 0.987 265 Y CA -1.201 56.819 58.100 -0.135 0.000 1.044 265 Y CB 2.426 40.848 38.460 -0.063 0.000 1.245 265 Y HN 0.380 nan 8.280 nan 0.000 0.461 266 L N 4.536 125.797 121.223 0.062 0.000 2.255 266 L HA 0.611 4.951 4.340 -0.001 0.000 0.289 266 L C -1.542 175.360 176.870 0.053 0.000 1.046 266 L CA -0.553 54.304 54.840 0.028 0.000 0.816 266 L CB 0.145 42.200 42.059 -0.006 0.000 1.197 266 L HN 0.504 nan 8.230 nan 0.000 0.427 267 V N 4.778 124.719 119.914 0.045 0.000 2.376 267 V HA 0.330 4.449 4.120 -0.001 0.000 0.287 267 V C 0.193 176.302 176.094 0.025 0.000 1.015 267 V CA -0.845 61.477 62.300 0.037 0.000 0.834 267 V CB 1.153 32.997 31.823 0.036 0.000 1.001 267 V HN 0.958 nan 8.190 nan 0.000 0.428 268 N N 3.900 122.611 118.700 0.018 0.000 2.696 268 N HA -0.212 4.528 4.740 -0.001 0.000 0.256 268 N C 1.149 176.668 175.510 0.014 0.000 1.031 268 N CA 0.566 53.625 53.050 0.014 0.000 0.730 268 N CB -0.818 37.678 38.487 0.014 0.000 0.894 268 N HN 1.460 nan 8.380 nan 0.000 0.544 269 G N -1.113 107.694 108.800 0.012 0.000 2.189 269 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.267 269 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.267 269 G C 0.100 175.010 174.900 0.017 0.000 0.975 269 G CA 1.126 46.232 45.100 0.011 0.000 0.644 269 G HN 0.537 nan 8.290 nan 0.000 0.537 270 K N -0.406 120.008 120.400 0.024 0.000 2.221 270 K HA 0.645 4.965 4.320 -0.001 0.000 0.243 270 K C -0.646 175.978 176.600 0.040 0.000 0.968 270 K CA -0.355 55.953 56.287 0.035 0.000 0.846 270 K CB 1.878 34.402 32.500 0.040 0.000 1.141 270 K HN 0.035 nan 8.250 nan 0.000 0.434 271 T N 1.702 116.293 114.554 0.062 0.000 2.786 271 T HA 0.447 4.797 4.350 -0.001 0.000 0.283 271 T C -1.159 173.631 174.700 0.149 0.000 0.992 271 T CA -0.679 61.462 62.100 0.069 0.000 0.954 271 T CB 0.279 69.206 68.868 0.099 0.000 0.934 271 T HN 0.747 nan 8.240 nan 0.000 0.440 272 R N 2.590 123.154 120.500 0.106 0.000 2.766 272 R HA 0.631 4.971 4.340 -0.001 0.000 0.270 272 R C -1.251 175.157 176.300 0.180 0.000 1.035 272 R CA -1.254 54.972 56.100 0.210 0.000 0.911 272 R CB 1.308 31.681 30.300 0.122 0.000 1.243 272 R HN 0.547 nan 8.270 nan 0.000 0.460 273 K N 1.326 121.900 120.400 0.291 0.000 2.095 273 K HA 0.421 4.740 4.320 -0.001 0.000 0.252 273 K C -0.465 176.224 176.600 0.149 0.000 0.977 273 K CA -0.881 55.564 56.287 0.264 0.000 0.900 273 K CB 1.287 33.956 32.500 0.282 0.000 1.060 273 K HN 0.415 nan 8.250 nan 0.000 0.449 274 L N 1.568 122.855 121.223 0.107 0.000 2.464 274 L HA 0.126 4.465 4.340 -0.001 0.000 0.264 274 L C 0.480 177.488 176.870 0.229 0.000 1.199 274 L CA -0.473 54.409 54.840 0.070 0.000 0.818 274 L CB 0.107 42.146 42.059 -0.033 0.000 1.102 274 L HN 0.717 nan 8.230 nan 0.000 0.473 275 H N 2.317 121.456 119.070 0.115 0.000 2.487 275 H HA 0.182 4.738 4.556 -0.001 0.000 0.333 275 H C -1.928 173.459 175.328 0.098 0.000 1.114 275 H CA -1.466 54.667 56.048 0.142 0.000 1.310 275 H CB 1.486 31.289 29.762 0.068 0.000 1.462 275 H HN 0.227 nan 8.280 nan 0.000 0.516 276 P HA -0.291 nan 4.420 nan 0.000 0.220 276 P C 1.203 178.343 177.300 -0.267 0.000 1.155 276 P CA 2.199 64.981 63.100 -0.530 0.000 0.880 276 P CB 0.165 31.461 31.700 -0.673 0.000 0.790 277 R N -0.018 120.471 120.500 -0.017 0.000 2.119 277 R HA -0.041 4.299 4.340 -0.001 0.000 0.222 277 R C 2.059 178.335 176.300 -0.040 0.000 1.088 277 R CA 1.150 57.276 56.100 0.043 0.000 0.984 277 R CB -0.546 29.891 30.300 0.229 0.000 0.884 277 R HN 0.136 nan 8.270 nan 0.000 0.447 278 E N -0.064 120.168 120.200 0.053 0.000 2.160 278 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 278 E C 1.963 178.480 176.600 -0.138 0.000 0.991 278 E CA 1.357 57.738 56.400 -0.032 0.000 0.810 278 E CB -0.101 29.598 29.700 -0.003 0.000 0.742 278 E HN 0.434 nan 8.360 nan 0.000 0.466 279 C N 0.731 119.914 119.300 -0.196 0.000 2.473 279 C HA -0.079 4.381 4.460 -0.001 0.000 0.279 279 C C 2.938 177.580 174.990 -0.580 0.000 1.250 279 C CA 0.734 59.563 59.018 -0.314 0.000 1.713 279 C CB -1.063 26.514 27.740 -0.272 0.000 2.066 279 C HN 0.542 nan 8.230 nan 0.000 0.474 280 A N 0.962 123.179 122.820 -1.006 0.000 1.909 280 A HA -0.324 3.996 4.320 -0.001 0.000 0.221 280 A C 2.155 179.563 177.584 -0.294 0.000 1.223 280 A CA 2.449 53.877 52.037 -1.015 0.000 0.658 280 A CB -0.719 17.939 19.000 -0.570 0.000 0.831 280 A HN 0.710 nan 8.150 nan 0.000 0.462 281 R N -1.433 118.965 120.500 -0.171 0.000 2.070 281 R HA -0.054 4.286 4.340 -0.001 0.000 0.233 281 R C 2.009 178.276 176.300 -0.055 0.000 1.137 281 R CA 1.301 57.367 56.100 -0.057 0.000 0.945 281 R CB -0.787 29.484 30.300 -0.048 0.000 0.845 281 R HN 0.340 nan 8.270 nan 0.000 0.430 282 V N 1.040 120.893 119.914 -0.101 0.000 2.660 282 V HA -0.227 3.892 4.120 -0.001 0.000 0.257 282 V C 1.804 177.879 176.094 -0.032 0.000 1.088 282 V CA 1.428 63.680 62.300 -0.079 0.000 1.106 282 V CB -0.220 31.536 31.823 -0.112 0.000 0.686 282 V HN 0.356 nan 8.190 nan 0.000 0.481 283 M N -1.179 118.412 119.600 -0.015 0.000 2.431 283 M HA 0.288 4.768 4.480 -0.001 0.000 0.237 283 M C 1.563 177.978 176.300 0.192 0.000 1.130 283 M CA 0.969 56.335 55.300 0.109 0.000 1.002 283 M CB -0.086 32.608 32.600 0.158 0.000 1.524 283 M HN 0.472 nan 8.290 nan 0.000 0.482 284 G N 0.401 109.266 108.800 0.109 0.000 2.141 284 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.242 284 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.242 284 G C -0.314 174.595 174.900 0.016 0.000 0.982 284 G CA -0.231 44.895 45.100 0.044 0.000 0.662 284 G HN 0.422 nan 8.290 nan 0.000 0.527 285 Y N 1.887 122.157 120.300 -0.050 0.000 2.319 285 Y HA 0.450 5.000 4.550 -0.000 0.000 0.328 285 Y C -1.244 174.656 175.900 -0.000 0.000 1.133 285 Y CA -1.913 56.167 58.100 -0.034 0.000 1.265 285 Y CB 0.965 39.404 38.460 -0.036 0.000 1.218 285 Y HN 0.038 nan 8.280 nan 0.000 0.508 286 P HA -0.004 nan 4.420 nan 0.000 0.271 286 P C -0.275 177.124 177.300 0.164 0.000 1.216 286 P CA -0.134 63.029 63.100 0.105 0.000 0.771 286 P CB 1.173 32.920 31.700 0.080 0.000 0.864 287 D N 1.147 121.613 120.400 0.110 0.000 2.389 287 D HA -0.109 4.531 4.640 -0.001 0.000 0.221 287 D C 1.594 177.963 176.300 0.115 0.000 0.974 287 D CA 1.264 55.328 54.000 0.108 0.000 0.923 287 D CB -0.277 40.560 40.800 0.062 0.000 0.892 287 D HN 0.429 nan 8.370 nan 0.000 0.518 288 S N -0.966 114.805 115.700 0.118 0.000 2.593 288 S HA -0.062 4.408 4.470 -0.001 0.000 0.217 288 S C 0.478 175.142 174.600 0.106 0.000 0.966 288 S CA -0.639 57.612 58.200 0.085 0.000 0.914 288 S CB -0.406 62.829 63.200 0.059 0.000 0.776 288 S HN 0.225 nan 8.310 nan 0.000 0.523 289 Y N 3.280 123.620 120.300 0.067 0.000 2.327 289 Y HA 0.424 4.973 4.550 -0.001 0.000 0.336 289 Y C -0.168 175.767 175.900 0.060 0.000 1.035 289 Y CA -1.018 57.126 58.100 0.073 0.000 1.165 289 Y CB 0.715 39.316 38.460 0.235 0.000 1.181 289 Y HN 0.019 nan 8.280 nan 0.000 0.494 290 K N 7.024 127.113 120.400 -0.518 0.000 2.316 290 K HA 0.343 4.663 4.320 -0.001 0.000 0.289 290 K C -0.274 176.159 176.600 -0.279 0.000 1.070 290 K CA -0.633 55.462 56.287 -0.319 0.000 0.928 290 K CB 0.881 33.188 32.500 -0.323 0.000 1.039 290 K HN 0.598 nan 8.250 nan 0.000 0.480 291 V N 0.567 120.508 119.914 0.045 0.000 3.264 291 V HA 0.118 4.238 4.120 -0.001 0.000 0.304 291 V C 0.557 176.671 176.094 0.033 0.000 1.086 291 V CA -0.606 61.788 62.300 0.158 0.000 1.090 291 V CB 0.949 32.920 31.823 0.247 0.000 1.112 291 V HN 0.745 nan 8.190 nan 0.000 0.472 292 H N 3.928 122.982 119.070 -0.026 0.000 2.707 292 H HA 0.279 4.835 4.556 -0.001 0.000 0.359 292 H C -1.654 173.641 175.328 -0.056 0.000 1.113 292 H CA -0.931 55.091 56.048 -0.044 0.000 1.422 292 H CB 1.917 31.649 29.762 -0.051 0.000 1.443 292 H HN 0.612 nan 8.280 nan 0.000 0.591 293 P HA -0.115 nan 4.420 nan 0.000 0.219 293 P C 0.572 177.924 177.300 0.087 0.000 1.150 293 P CA 0.637 63.720 63.100 -0.029 0.000 0.814 293 P CB 0.258 31.892 31.700 -0.110 0.000 0.787 294 S N 0.641 116.516 115.700 0.292 0.000 3.072 294 S HA 0.154 4.624 4.470 -0.001 0.000 0.306 294 S C 1.426 175.986 174.600 -0.068 0.000 1.207 294 S CA 0.090 58.321 58.200 0.052 0.000 1.008 294 S CB -0.938 62.200 63.200 -0.103 0.000 1.390 294 S HN 0.262 nan 8.310 nan 0.000 0.523 295 T N 2.461 116.960 114.554 -0.091 0.000 2.701 295 T HA -0.257 4.093 4.350 -0.001 0.000 0.265 295 T C 1.934 176.519 174.700 -0.192 0.000 1.032 295 T CA 2.217 64.187 62.100 -0.217 0.000 1.158 295 T CB -1.082 67.691 68.868 -0.159 0.000 0.854 295 T HN 0.561 nan 8.240 nan 0.000 0.463 296 S N 0.672 116.332 115.700 -0.068 0.000 2.351 296 S HA -0.197 4.273 4.470 -0.001 0.000 0.220 296 S C 2.330 176.875 174.600 -0.092 0.000 1.035 296 S CA 1.408 59.609 58.200 0.001 0.000 1.031 296 S CB -0.540 62.632 63.200 -0.047 0.000 0.928 296 S HN 0.530 nan 8.310 nan 0.000 0.433 297 Q N 0.977 120.617 119.800 -0.267 0.000 2.152 297 Q HA -0.067 4.273 4.340 -0.001 0.000 0.206 297 Q C 2.456 178.313 176.000 -0.239 0.000 0.985 297 Q CA 1.566 57.147 55.803 -0.370 0.000 0.863 297 Q CB -1.134 27.135 28.738 -0.782 0.000 0.904 297 Q HN 0.641 nan 8.270 nan 0.000 0.422 298 A N 0.303 123.009 122.820 -0.191 0.000 1.851 298 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 298 A C 1.936 179.511 177.584 -0.015 0.000 1.195 298 A CA 1.652 53.612 52.037 -0.129 0.000 0.622 298 A CB -1.086 17.819 19.000 -0.159 0.000 0.831 298 A HN 0.340 nan 8.150 nan 0.000 0.444 299 Y N 0.133 120.452 120.300 0.032 0.000 2.165 299 Y HA -0.218 4.331 4.550 -0.001 0.000 0.286 299 Y C 2.401 178.295 175.900 -0.010 0.000 1.155 299 Y CA 1.682 59.815 58.100 0.054 0.000 1.164 299 Y CB -0.465 38.000 38.460 0.009 0.000 0.978 299 Y HN 0.406 nan 8.280 nan 0.000 0.513 300 K N 0.377 120.814 120.400 0.062 0.000 2.097 300 K HA -0.236 4.084 4.320 -0.001 0.000 0.206 300 K C 1.858 178.392 176.600 -0.109 0.000 1.049 300 K CA 1.760 57.991 56.287 -0.093 0.000 0.933 300 K CB -0.100 32.289 32.500 -0.185 0.000 0.717 300 K HN 0.441 nan 8.250 nan 0.000 0.442 301 Q N -0.683 119.035 119.800 -0.135 0.000 2.079 301 Q HA -0.116 4.224 4.340 -0.001 0.000 0.200 301 Q C 1.895 177.749 176.000 -0.244 0.000 0.974 301 Q CA 1.440 57.115 55.803 -0.213 0.000 0.840 301 Q CB -0.079 28.464 28.738 -0.325 0.000 0.898 301 Q HN 0.264 nan 8.270 nan 0.000 0.430 302 F N 0.369 120.275 119.950 -0.073 0.000 2.407 302 F HA 0.027 4.554 4.527 -0.001 0.000 0.299 302 F C 2.183 177.959 175.800 -0.041 0.000 1.097 302 F CA 0.925 58.862 58.000 -0.104 0.000 1.422 302 F CB -0.698 38.229 39.000 -0.121 0.000 1.067 302 F HN 0.108 nan 8.300 nan 0.000 0.539 303 G N 0.930 109.801 108.800 0.120 0.000 2.459 303 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.217 303 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.217 303 G C 1.234 176.153 174.900 0.031 0.000 1.183 303 G CA 1.146 46.281 45.100 0.059 0.000 0.776 303 G HN 0.445 nan 8.290 nan 0.000 0.552 304 N N -0.069 118.632 118.700 0.003 0.000 2.270 304 N HA 0.196 4.935 4.740 -0.001 0.000 0.198 304 N C 0.904 176.434 175.510 0.033 0.000 1.117 304 N CA 0.277 53.332 53.050 0.009 0.000 0.845 304 N CB 0.297 38.786 38.487 0.005 0.000 0.980 304 N HN 0.245 nan 8.380 nan 0.000 0.486 305 S N -0.505 115.231 115.700 0.060 0.000 2.587 305 S HA 0.375 4.845 4.470 -0.001 0.000 0.252 305 S C -0.129 174.544 174.600 0.122 0.000 1.282 305 S CA -0.455 57.812 58.200 0.112 0.000 0.977 305 S CB 0.362 63.645 63.200 0.138 0.000 1.015 305 S HN 0.063 nan 8.310 nan 0.000 0.557 306 V N 0.733 120.744 119.914 0.160 0.000 2.876 306 V HA 0.556 4.675 4.120 -0.001 0.000 0.312 306 V C -0.948 175.207 176.094 0.100 0.000 1.085 306 V CA -0.763 61.588 62.300 0.085 0.000 0.945 306 V CB 2.063 33.870 31.823 -0.026 0.000 1.017 306 V HN 0.611 nan 8.190 nan 0.000 0.428 307 V N 8.026 127.983 119.914 0.072 0.000 2.364 307 V HA 0.080 4.199 4.120 -0.001 0.000 0.252 307 V C 1.659 177.720 176.094 -0.055 0.000 1.075 307 V CA -0.019 62.314 62.300 0.055 0.000 1.033 307 V CB 0.184 32.047 31.823 0.067 0.000 1.116 307 V HN 0.784 nan 8.190 nan 0.000 0.488 308 I N 4.121 124.615 120.570 -0.127 0.000 2.130 308 I HA -0.339 3.831 4.170 -0.001 0.000 0.241 308 I C 2.206 178.188 176.117 -0.224 0.000 1.023 308 I CA 2.053 63.200 61.300 -0.255 0.000 1.293 308 I CB -1.330 36.442 38.000 -0.380 0.000 1.001 308 I HN 0.595 nan 8.210 nan 0.000 0.407 309 N N 0.692 119.290 118.700 -0.170 0.000 2.091 309 N HA -0.164 4.576 4.740 -0.001 0.000 0.193 309 N C 1.880 177.248 175.510 -0.237 0.000 1.021 309 N CA 1.573 54.500 53.050 -0.204 0.000 0.862 309 N CB -0.688 37.775 38.487 -0.041 0.000 1.018 309 N HN 0.282 nan 8.380 nan 0.000 0.429 310 V N 0.990 120.839 119.914 -0.108 0.000 2.261 310 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 310 V C 2.272 178.224 176.094 -0.237 0.000 1.047 310 V CA 1.410 63.615 62.300 -0.158 0.000 1.015 310 V CB -0.757 30.946 31.823 -0.201 0.000 0.642 310 V HN 0.298 nan 8.190 nan 0.000 0.446 311 L N -0.494 120.588 121.223 -0.235 0.000 2.081 311 L HA -0.304 4.036 4.340 -0.001 0.000 0.212 311 L C 2.755 179.558 176.870 -0.112 0.000 1.080 311 L CA 1.792 56.535 54.840 -0.162 0.000 0.754 311 L CB -0.705 41.140 42.059 -0.358 0.000 0.893 311 L HN 0.440 nan 8.230 nan 0.000 0.433 312 Q N -0.882 118.784 119.800 -0.224 0.000 2.030 312 Q HA -0.241 4.098 4.340 -0.001 0.000 0.204 312 Q C 2.221 178.130 176.000 -0.152 0.000 0.986 312 Q CA 2.037 57.697 55.803 -0.238 0.000 0.843 312 Q CB -0.281 28.214 28.738 -0.404 0.000 0.904 312 Q HN 0.453 nan 8.270 nan 0.000 0.420 313 Y N 0.303 120.572 120.300 -0.052 0.000 2.256 313 Y HA -0.200 4.349 4.550 -0.001 0.000 0.288 313 Y C 2.008 177.901 175.900 -0.011 0.000 1.155 313 Y CA 0.806 58.887 58.100 -0.031 0.000 1.203 313 Y CB -0.324 38.096 38.460 -0.068 0.000 0.980 313 Y HN 0.146 nan 8.280 nan 0.000 0.530 314 I N -0.759 119.849 120.570 0.063 0.000 2.162 314 I HA -0.268 3.902 4.170 -0.001 0.000 0.238 314 I C 2.604 178.698 176.117 -0.038 0.000 1.076 314 I CA 1.054 62.361 61.300 0.012 0.000 1.353 314 I CB -0.739 37.234 38.000 -0.045 0.000 1.063 314 I HN 0.158 nan 8.210 nan 0.000 0.408 315 A N 0.282 123.063 122.820 -0.066 0.000 1.958 315 A HA -0.325 3.994 4.320 -0.001 0.000 0.221 315 A C 2.292 179.881 177.584 0.008 0.000 1.178 315 A CA 1.939 53.932 52.037 -0.075 0.000 0.642 315 A CB -1.216 17.776 19.000 -0.013 0.000 0.816 315 A HN 0.548 nan 8.150 nan 0.000 0.453 316 Y N 1.098 121.377 120.300 -0.035 0.000 2.145 316 Y HA -0.231 4.319 4.550 -0.001 0.000 0.286 316 Y C 2.161 178.074 175.900 0.022 0.000 1.145 316 Y CA 2.287 60.386 58.100 -0.002 0.000 1.148 316 Y CB -0.289 38.186 38.460 0.024 0.000 0.981 316 Y HN 0.370 nan 8.280 nan 0.000 0.507 317 N N 0.242 119.044 118.700 0.170 0.000 2.309 317 N HA -0.135 4.605 4.740 -0.001 0.000 0.182 317 N C 1.827 177.433 175.510 0.161 0.000 1.018 317 N CA 1.480 54.596 53.050 0.112 0.000 0.876 317 N CB -0.340 38.194 38.487 0.078 0.000 0.972 317 N HN 0.438 nan 8.380 nan 0.000 0.434 318 I N -0.040 120.612 120.570 0.136 0.000 2.179 318 I HA -0.183 3.987 4.170 -0.001 0.000 0.242 318 I C 2.307 178.479 176.117 0.091 0.000 1.088 318 I CA 1.325 62.701 61.300 0.126 0.000 1.357 318 I CB -0.611 37.306 38.000 -0.138 0.000 1.051 318 I HN 0.183 nan 8.210 nan 0.000 0.409 319 G N -0.216 108.563 108.800 -0.035 0.000 2.404 319 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.215 319 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.215 319 G C 1.743 176.578 174.900 -0.107 0.000 1.174 319 G CA 0.815 45.866 45.100 -0.082 0.000 0.780 319 G HN 0.314 nan 8.290 nan 0.000 0.537 320 S N 0.779 116.363 115.700 -0.193 0.000 2.381 320 S HA -0.190 4.279 4.470 -0.001 0.000 0.230 320 S C 2.770 177.333 174.600 -0.061 0.000 1.052 320 S CA 1.781 59.885 58.200 -0.159 0.000 1.068 320 S CB -0.347 62.762 63.200 -0.152 0.000 0.918 320 S HN 0.401 nan 8.310 nan 0.000 0.448 321 S N 1.263 116.940 115.700 -0.038 0.000 2.355 321 S HA 0.064 4.534 4.470 -0.001 0.000 0.222 321 S C 1.841 176.418 174.600 -0.039 0.000 1.031 321 S CA 0.873 59.034 58.200 -0.065 0.000 0.993 321 S CB -0.436 62.673 63.200 -0.150 0.000 0.859 321 S HN 0.352 nan 8.310 nan 0.000 0.453 322 L N 1.895 123.108 121.223 -0.016 0.000 2.042 322 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 322 L C 1.785 178.660 176.870 0.009 0.000 1.076 322 L CA 0.997 55.844 54.840 0.010 0.000 0.749 322 L CB -0.607 41.490 42.059 0.063 0.000 0.893 322 L HN 0.323 nan 8.230 nan 0.000 0.432 323 N N -0.346 118.361 118.700 0.011 0.000 2.515 323 N HA -0.100 4.640 4.740 -0.001 0.000 0.185 323 N C 0.283 175.827 175.510 0.056 0.000 1.109 323 N CA 0.395 53.452 53.050 0.012 0.000 0.903 323 N CB 0.004 38.488 38.487 -0.006 0.000 0.969 323 N HN 0.122 nan 8.380 nan 0.000 0.450 324 F N 2.430 122.330 119.950 -0.083 0.000 2.451 324 F HA 0.202 4.729 4.527 -0.000 0.000 0.356 324 F C -0.119 175.628 175.800 -0.089 0.000 1.178 324 F CA -0.689 57.264 58.000 -0.079 0.000 1.210 324 F CB -0.073 38.879 39.000 -0.079 0.000 1.504 324 F HN -0.299 nan 8.300 nan 0.000 0.598 325 K N 6.772 126.932 120.400 -0.400 0.000 2.606 325 K HA 0.289 4.609 4.320 -0.001 0.000 0.196 325 K C -2.271 174.008 176.600 -0.535 0.000 1.048 325 K CA -1.560 54.472 56.287 -0.425 0.000 1.017 325 K CB 0.395 32.734 32.500 -0.269 0.000 1.413 325 K HN 0.372 nan 8.250 nan 0.000 0.568 326 P HA 0.042 nan 4.420 nan 0.000 0.273 326 P C -0.461 176.638 177.300 -0.334 0.000 1.250 326 P CA -0.201 62.610 63.100 -0.482 0.000 0.793 326 P CB 0.635 32.022 31.700 -0.522 0.000 1.011 327 Y N 0.000 120.209 120.300 -0.152 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.041 58.100 -0.098 0.000 1.940 327 Y CB 0.000 38.418 38.460 -0.070 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758