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 6mht_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ 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 0.000 176.255 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 I N 1.103 121.606 120.570 -0.113 0.000 2.707 2 I HA 0.461 4.631 4.170 -0.001 0.000 0.309 2 I C -0.461 175.608 176.117 -0.081 0.000 1.001 2 I CA -0.061 61.184 61.300 -0.093 0.000 1.129 2 I CB 2.007 39.920 38.000 -0.145 0.000 1.308 2 I HN 0.800 nan 8.210 nan 0.000 0.466 3 E N 5.168 125.336 120.200 -0.054 0.000 2.200 3 E HA 0.384 4.734 4.350 -0.001 0.000 0.283 3 E C -1.273 175.303 176.600 -0.041 0.000 1.015 3 E CA -0.438 55.939 56.400 -0.037 0.000 0.819 3 E CB 0.756 30.444 29.700 -0.021 0.000 1.081 3 E HN 0.342 nan 8.360 nan 0.000 0.397 4 I N 5.547 126.103 120.570 -0.024 0.000 2.330 4 I HA 0.129 4.298 4.170 -0.001 0.000 0.289 4 I C 0.923 177.058 176.117 0.029 0.000 1.001 4 I CA -0.297 61.001 61.300 -0.003 0.000 1.193 4 I CB 1.456 39.472 38.000 0.028 0.000 1.345 4 I HN 0.643 nan 8.210 nan 0.000 0.461 5 K N 2.335 122.754 120.400 0.031 0.000 2.098 5 K HA -0.025 4.295 4.320 -0.001 0.000 0.203 5 K C 0.358 177.003 176.600 0.076 0.000 1.051 5 K CA 0.660 56.973 56.287 0.043 0.000 0.957 5 K CB 0.238 32.755 32.500 0.027 0.000 0.738 5 K HN 0.475 nan 8.250 nan 0.000 0.447 6 D N 2.325 122.802 120.400 0.128 0.000 2.468 6 D HA 0.038 4.678 4.640 -0.001 0.000 0.218 6 D C -0.779 175.628 176.300 0.178 0.000 1.155 6 D CA 0.030 54.131 54.000 0.168 0.000 0.924 6 D CB 0.384 41.343 40.800 0.264 0.000 1.029 6 D HN -0.100 nan 8.370 nan 0.000 0.515 7 K N 3.807 124.267 120.400 0.099 0.000 2.121 7 K HA 0.041 4.360 4.320 -0.001 0.000 0.235 7 K C 1.270 177.886 176.600 0.028 0.000 1.200 7 K CA -0.262 56.070 56.287 0.074 0.000 1.115 7 K CB 0.594 33.132 32.500 0.063 0.000 1.474 7 K HN 0.322 nan 8.250 nan 0.000 0.295 8 Q N 0.576 120.360 119.800 -0.026 0.000 2.368 8 Q HA -0.130 4.209 4.340 -0.001 0.000 0.210 8 Q C 1.070 177.040 176.000 -0.051 0.000 0.982 8 Q CA 1.160 56.897 55.803 -0.110 0.000 0.884 8 Q CB 0.075 28.615 28.738 -0.330 0.000 0.933 8 Q HN 0.567 nan 8.270 nan 0.000 0.460 9 L N 0.709 121.928 121.223 -0.005 0.000 2.872 9 L HA 0.162 4.502 4.340 -0.001 0.000 0.245 9 L C 0.209 177.110 176.870 0.052 0.000 1.211 9 L CA -0.331 54.524 54.840 0.024 0.000 1.013 9 L CB 0.281 42.358 42.059 0.031 0.000 1.326 9 L HN -0.144 nan 8.230 nan 0.000 0.525 10 T N 0.692 115.272 114.554 0.044 0.000 2.908 10 T HA 0.247 4.596 4.350 -0.001 0.000 0.301 10 T C 1.293 176.026 174.700 0.055 0.000 1.019 10 T CA 1.229 63.361 62.100 0.053 0.000 1.152 10 T CB 1.035 69.928 68.868 0.041 0.000 0.966 10 T HN 0.651 nan 8.240 nan 0.000 0.540 11 G N 2.394 111.234 108.800 0.066 0.000 2.241 11 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.244 11 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.244 11 G C 0.091 175.037 174.900 0.077 0.000 0.998 11 G CA -0.265 44.872 45.100 0.061 0.000 0.621 11 G HN 0.654 nan 8.290 nan 0.000 0.519 12 L N 0.659 121.942 121.223 0.100 0.000 2.357 12 L HA 0.699 5.038 4.340 -0.001 0.000 0.273 12 L C 0.939 177.922 176.870 0.187 0.000 1.080 12 L CA -0.902 54.016 54.840 0.129 0.000 0.803 12 L CB 1.142 43.277 42.059 0.126 0.000 1.174 12 L HN 0.138 nan 8.230 nan 0.000 0.443 13 R N 1.978 122.592 120.500 0.189 0.000 2.668 13 R HA 0.712 5.052 4.340 -0.001 0.000 0.279 13 R C -1.116 175.372 176.300 0.313 0.000 0.976 13 R CA -0.512 55.706 56.100 0.196 0.000 0.978 13 R CB 1.826 32.196 30.300 0.116 0.000 1.133 13 R HN 0.465 nan 8.270 nan 0.000 0.484 14 F N 0.201 120.210 119.950 0.098 0.000 2.643 14 F HA 0.675 5.201 4.527 -0.001 0.000 0.314 14 F C -1.046 174.756 175.800 0.003 0.000 1.096 14 F CA -1.644 56.407 58.000 0.084 0.000 0.953 14 F CB 1.131 40.185 39.000 0.091 0.000 1.345 14 F HN 0.443 nan 8.300 nan 0.000 0.468 15 I N 0.013 120.586 120.570 0.004 0.000 2.569 15 I HA 0.632 4.802 4.170 -0.001 0.000 0.296 15 I C -1.548 174.591 176.117 0.038 0.000 1.028 15 I CA -0.566 60.662 61.300 -0.121 0.000 1.082 15 I CB 2.068 39.919 38.000 -0.249 0.000 1.264 15 I HN 0.625 nan 8.210 nan 0.000 0.429 16 D N 6.774 127.157 120.400 -0.028 0.000 2.477 16 D HA 0.445 5.085 4.640 -0.001 0.000 0.239 16 D C -0.694 175.528 176.300 -0.129 0.000 1.102 16 D CA -0.200 53.798 54.000 -0.002 0.000 0.901 16 D CB 0.708 41.545 40.800 0.063 0.000 1.026 16 D HN 0.538 nan 8.370 nan 0.000 0.515 17 L N 2.935 124.078 121.223 -0.133 0.000 2.357 17 L HA 0.381 4.720 4.340 -0.001 0.000 0.273 17 L C 0.366 177.174 176.870 -0.103 0.000 1.080 17 L CA -1.027 53.670 54.840 -0.238 0.000 0.803 17 L CB 0.496 42.413 42.059 -0.237 0.000 1.174 17 L HN 0.365 nan 8.230 nan 0.000 0.443 18 F N 0.438 120.324 119.950 -0.106 0.000 3.027 18 F HA -0.288 4.239 4.527 -0.001 0.000 0.276 18 F C 1.531 177.311 175.800 -0.033 0.000 0.967 18 F CA 0.530 58.490 58.000 -0.067 0.000 0.929 18 F CB -1.778 37.208 39.000 -0.024 0.000 0.873 18 F HN 0.633 nan 8.300 nan 0.000 0.787 19 A N 0.361 123.174 122.820 -0.011 0.000 1.917 19 A HA 0.183 4.503 4.320 -0.001 0.000 0.219 19 A C 2.556 180.229 177.584 0.148 0.000 1.182 19 A CA 2.417 54.460 52.037 0.011 0.000 0.633 19 A CB -1.084 17.758 19.000 -0.263 0.000 0.819 19 A HN 1.979 nan 8.150 nan 0.000 0.448 20 G N -1.145 107.731 108.800 0.125 0.000 2.622 20 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.307 20 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.307 20 G C 0.807 175.872 174.900 0.276 0.000 1.226 20 G CA 0.570 45.773 45.100 0.172 0.000 0.997 20 G HN 0.796 nan 8.290 nan 0.000 0.551 21 L N 2.123 123.508 121.223 0.269 0.000 2.554 21 L HA 0.385 4.724 4.340 -0.001 0.000 0.226 21 L C 2.186 179.409 176.870 0.589 0.000 1.137 21 L CA 0.998 56.059 54.840 0.368 0.000 0.863 21 L CB -0.285 41.829 42.059 0.092 0.000 0.985 21 L HN 1.961 nan 8.230 nan 0.000 0.451 22 G N -0.423 108.692 108.800 0.525 0.000 2.140 22 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.211 22 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.211 22 G C 0.851 175.945 174.900 0.324 0.000 1.013 22 G CA 0.070 45.450 45.100 0.467 0.000 0.705 22 G HN 0.411 nan 8.290 nan 0.000 0.508 23 G N -0.003 108.955 108.800 0.263 0.000 2.440 23 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.218 23 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.218 23 G C 1.448 176.321 174.900 -0.045 0.000 1.154 23 G CA 1.531 46.656 45.100 0.041 0.000 0.767 23 G HN 0.487 nan 8.290 nan 0.000 0.552 24 F N 0.464 120.411 119.950 -0.005 0.000 2.171 24 F HA 0.071 4.598 4.527 -0.001 0.000 0.300 24 F C 2.773 178.540 175.800 -0.055 0.000 1.090 24 F CA 1.380 59.332 58.000 -0.079 0.000 1.293 24 F CB -0.064 38.884 39.000 -0.087 0.000 1.013 24 F HN 0.005 nan 8.300 nan 0.000 0.486 25 R N 0.523 121.160 120.500 0.228 0.000 2.075 25 R HA -0.148 4.192 4.340 -0.001 0.000 0.232 25 R C 2.191 178.578 176.300 0.146 0.000 1.126 25 R CA 1.325 57.554 56.100 0.215 0.000 0.963 25 R CB -0.520 29.758 30.300 -0.037 0.000 0.858 25 R HN 0.311 nan 8.270 nan 0.000 0.435 26 L N 0.203 121.504 121.223 0.130 0.000 2.017 26 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 26 L C 2.755 179.627 176.870 0.003 0.000 1.073 26 L CA 1.463 56.366 54.840 0.105 0.000 0.745 26 L CB -0.631 41.441 42.059 0.023 0.000 0.894 26 L HN 0.289 nan 8.230 nan 0.000 0.432 27 A N 0.184 122.959 122.820 -0.075 0.000 1.865 27 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 27 A C 2.222 179.759 177.584 -0.080 0.000 1.191 27 A CA 1.552 53.523 52.037 -0.108 0.000 0.623 27 A CB -0.744 18.154 19.000 -0.170 0.000 0.826 27 A HN 0.329 nan 8.150 nan 0.000 0.444 28 L N -0.894 120.246 121.223 -0.139 0.000 2.056 28 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 28 L C 2.539 179.370 176.870 -0.064 0.000 1.078 28 L CA 1.758 56.462 54.840 -0.227 0.000 0.749 28 L CB -1.162 40.434 42.059 -0.771 0.000 0.901 28 L HN 0.529 nan 8.230 nan 0.000 0.433 29 E N 0.346 120.581 120.200 0.058 0.000 2.118 29 E HA -0.214 4.136 4.350 -0.001 0.000 0.195 29 E C 2.219 178.874 176.600 0.092 0.000 0.992 29 E CA 1.635 58.127 56.400 0.154 0.000 0.804 29 E CB -0.023 29.799 29.700 0.204 0.000 0.741 29 E HN 0.492 nan 8.360 nan 0.000 0.458 30 S N -0.330 115.401 115.700 0.053 0.000 2.469 30 S HA -0.117 4.353 4.470 -0.001 0.000 0.238 30 S C 1.837 176.462 174.600 0.042 0.000 0.998 30 S CA 0.751 58.972 58.200 0.036 0.000 0.957 30 S CB -0.185 63.015 63.200 -0.000 0.000 0.764 30 S HN 0.266 nan 8.310 nan 0.000 0.514 31 C N 0.982 120.308 119.300 0.042 0.000 2.791 31 C HA 0.649 5.109 4.460 -0.001 0.000 0.270 31 C C 1.949 176.975 174.990 0.060 0.000 1.257 31 C CA -0.192 58.861 59.018 0.058 0.000 1.699 31 C CB -1.025 26.744 27.740 0.047 0.000 1.904 31 C HN 0.876 nan 8.230 nan 0.000 0.603 32 G N 0.504 109.348 108.800 0.073 0.000 2.176 32 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.232 32 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.232 32 G C 0.116 175.086 174.900 0.115 0.000 0.986 32 G CA 0.187 45.338 45.100 0.085 0.000 0.643 32 G HN 0.827 nan 8.290 nan 0.000 0.522 33 A N -0.248 122.663 122.820 0.152 0.000 2.271 33 A HA 0.775 5.094 4.320 -0.001 0.000 0.288 33 A C 0.286 178.088 177.584 0.363 0.000 1.094 33 A CA 0.448 52.638 52.037 0.254 0.000 0.828 33 A CB 0.819 19.979 19.000 0.267 0.000 1.091 33 A HN 0.788 nan 8.150 nan 0.000 0.493 34 E N -0.037 120.359 120.200 0.327 0.000 2.187 34 E HA 0.417 4.766 4.350 -0.001 0.000 0.268 34 E C -1.240 175.234 176.600 -0.209 0.000 0.896 34 E CA -0.653 55.825 56.400 0.130 0.000 0.766 34 E CB 1.511 31.249 29.700 0.064 0.000 1.142 34 E HN 0.715 nan 8.360 nan 0.000 0.408 35 C N 5.025 124.031 119.300 -0.490 0.000 2.415 35 C HA 0.394 4.854 4.460 -0.001 0.000 0.369 35 C C 1.165 175.909 174.990 -0.410 0.000 1.279 35 C CA -0.221 58.234 59.018 -0.937 0.000 1.886 35 C CB -0.468 26.774 27.740 -0.831 0.000 2.468 35 C HN 0.669 nan 8.230 nan 0.000 0.553 36 V N 3.644 123.357 119.914 -0.334 0.000 3.380 36 V HA 0.427 4.547 4.120 -0.001 0.000 0.307 36 V C -0.344 175.746 176.094 -0.007 0.000 1.434 36 V CA -0.046 62.180 62.300 -0.123 0.000 1.075 36 V CB -0.921 30.866 31.823 -0.060 0.000 0.954 36 V HN 0.864 nan 8.190 nan 0.000 0.444 37 Y N 0.533 120.693 120.300 -0.233 0.000 2.522 37 Y HA 0.612 5.161 4.550 -0.001 0.000 0.326 37 Y C -0.959 174.819 175.900 -0.204 0.000 1.198 37 Y CA -0.146 57.839 58.100 -0.192 0.000 1.112 37 Y CB 1.543 39.882 38.460 -0.203 0.000 1.342 37 Y HN 0.288 nan 8.280 nan 0.000 0.460 38 S N 5.266 120.445 115.700 -0.869 0.000 2.541 38 S HA 0.658 5.128 4.470 -0.001 0.000 0.271 38 S C -2.019 172.031 174.600 -0.916 0.000 1.133 38 S CA -0.869 56.916 58.200 -0.690 0.000 0.876 38 S CB 2.372 65.300 63.200 -0.454 0.000 1.105 38 S HN 0.807 nan 8.310 nan 0.000 0.470 39 N N 0.678 118.997 118.700 -0.634 0.000 2.287 39 N HA 0.545 5.285 4.740 -0.001 0.000 0.289 39 N C -2.013 173.264 175.510 -0.389 0.000 1.066 39 N CA -0.096 52.655 53.050 -0.498 0.000 0.841 39 N CB 2.342 40.580 38.487 -0.415 0.000 1.599 39 N HN 0.904 nan 8.380 nan 0.000 0.476 40 E N 2.761 122.800 120.200 -0.267 0.000 2.537 40 E HA 0.190 4.540 4.350 -0.001 0.000 0.301 40 E C -0.712 175.924 176.600 0.060 0.000 0.990 40 E CA -0.629 55.700 56.400 -0.119 0.000 0.828 40 E CB -0.093 29.522 29.700 -0.141 0.000 1.243 40 E HN 0.506 nan 8.360 nan 0.000 0.414 41 W N 4.428 125.686 121.300 -0.069 0.000 3.177 41 W HA 0.423 5.083 4.660 -0.000 0.000 0.309 41 W C -0.226 176.273 176.519 -0.033 0.000 1.224 41 W CA -0.096 57.220 57.345 -0.048 0.000 1.718 41 W CB -0.283 29.165 29.460 -0.020 0.000 1.078 41 W HN 0.492 nan 8.180 nan 0.000 0.618 42 D N 2.729 123.271 120.400 0.237 0.000 2.312 42 D HA -0.013 4.627 4.640 -0.001 0.000 0.252 42 D C 1.198 177.476 176.300 -0.038 0.000 1.150 42 D CA 0.113 54.130 54.000 0.029 0.000 0.870 42 D CB 1.596 42.471 40.800 0.124 0.000 1.153 42 D HN 0.005 nan 8.370 nan 0.000 0.457 43 K N 3.350 123.644 120.400 -0.177 0.000 2.020 43 K HA -0.260 4.060 4.320 -0.001 0.000 0.212 43 K C 1.414 177.868 176.600 -0.244 0.000 1.050 43 K CA 1.665 57.779 56.287 -0.288 0.000 0.929 43 K CB -0.117 32.062 32.500 -0.534 0.000 0.714 43 K HN 0.526 nan 8.250 nan 0.000 0.443 44 Y N 0.073 120.337 120.300 -0.060 0.000 2.293 44 Y HA -0.101 4.449 4.550 -0.001 0.000 0.291 44 Y C 2.366 178.208 175.900 -0.098 0.000 1.137 44 Y CA 1.006 59.021 58.100 -0.142 0.000 1.202 44 Y CB -0.549 37.706 38.460 -0.342 0.000 0.990 44 Y HN 0.212 nan 8.280 nan 0.000 0.537 45 A N -0.023 122.854 122.820 0.095 0.000 1.929 45 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 45 A C 2.099 179.772 177.584 0.148 0.000 1.176 45 A CA 1.420 53.523 52.037 0.110 0.000 0.628 45 A CB -0.622 18.440 19.000 0.103 0.000 0.816 45 A HN 0.504 nan 8.150 nan 0.000 0.444 46 Q N -0.370 119.484 119.800 0.090 0.000 2.170 46 Q HA -0.210 4.130 4.340 -0.001 0.000 0.203 46 Q C 1.905 178.000 176.000 0.158 0.000 0.976 46 Q CA 1.668 57.523 55.803 0.086 0.000 0.858 46 Q CB -0.164 28.584 28.738 0.018 0.000 0.907 46 Q HN 0.776 nan 8.270 nan 0.000 0.433 47 E N -0.176 120.120 120.200 0.160 0.000 2.047 47 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 47 E C 2.106 178.831 176.600 0.209 0.000 0.987 47 E CA 1.636 58.149 56.400 0.190 0.000 0.799 47 E CB 0.008 29.867 29.700 0.266 0.000 0.752 47 E HN 0.222 nan 8.360 nan 0.000 0.449 48 V N 0.218 120.296 119.914 0.273 0.000 2.427 48 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 48 V C 2.102 178.301 176.094 0.176 0.000 1.051 48 V CA 1.651 64.069 62.300 0.198 0.000 1.048 48 V CB -0.946 31.010 31.823 0.222 0.000 0.666 48 V HN 0.216 nan 8.190 nan 0.000 0.456 49 Y N 1.354 121.760 120.300 0.176 0.000 2.097 49 Y HA -0.277 4.273 4.550 -0.001 0.000 0.282 49 Y C 2.847 178.881 175.900 0.224 0.000 1.152 49 Y CA 2.459 60.733 58.100 0.290 0.000 1.136 49 Y CB -0.158 38.447 38.460 0.241 0.000 0.975 49 Y HN 0.328 nan 8.280 nan 0.000 0.498 50 E N -0.296 120.095 120.200 0.319 0.000 2.110 50 E HA -0.300 4.050 4.350 -0.001 0.000 0.193 50 E C 2.296 178.919 176.600 0.039 0.000 0.988 50 E CA 1.374 57.882 56.400 0.179 0.000 0.804 50 E CB -0.256 29.528 29.700 0.141 0.000 0.745 50 E HN 0.587 nan 8.360 nan 0.000 0.458 51 M N 0.521 120.115 119.600 -0.009 0.000 2.117 51 M HA -0.172 4.308 4.480 -0.001 0.000 0.262 51 M C 1.537 177.702 176.300 -0.225 0.000 1.065 51 M CA 1.568 56.807 55.300 -0.102 0.000 1.114 51 M CB 0.084 32.618 32.600 -0.110 0.000 1.361 51 M HN 0.068 nan 8.290 nan 0.000 0.408 52 N N -1.128 117.348 118.700 -0.372 0.000 2.368 52 N HA 0.020 4.760 4.740 -0.001 0.000 0.176 52 N C 0.840 175.886 175.510 -0.774 0.000 1.021 52 N CA 1.126 53.758 53.050 -0.696 0.000 0.888 52 N CB 0.233 38.038 38.487 -1.137 0.000 0.995 52 N HN 0.372 nan 8.380 nan 0.000 0.437 53 F N -0.596 119.233 119.950 -0.202 0.000 2.746 53 F HA 0.355 4.882 4.527 -0.001 0.000 0.313 53 F C 1.520 177.272 175.800 -0.080 0.000 1.095 53 F CA 0.007 57.904 58.000 -0.172 0.000 1.224 53 F CB 0.379 39.183 39.000 -0.327 0.000 1.060 53 F HN -0.052 nan 8.300 nan 0.000 0.584 54 G N 1.390 110.236 108.800 0.077 0.000 2.137 54 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.237 54 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.237 54 G C -0.141 174.820 174.900 0.101 0.000 1.002 54 G CA 0.282 45.423 45.100 0.069 0.000 0.702 54 G HN 0.493 nan 8.290 nan 0.000 0.515 55 E N -1.361 118.937 120.200 0.164 0.000 2.392 55 E HA 0.646 4.995 4.350 -0.001 0.000 0.279 55 E C -1.050 175.674 176.600 0.208 0.000 0.964 55 E CA -1.335 55.158 56.400 0.155 0.000 0.777 55 E CB 1.627 31.407 29.700 0.134 0.000 1.249 55 E HN 0.087 nan 8.360 nan 0.000 0.449 56 K N 2.389 122.852 120.400 0.105 0.000 2.213 56 K HA 0.388 4.708 4.320 -0.001 0.000 0.270 56 K C -2.458 174.118 176.600 -0.041 0.000 1.002 56 K CA -1.907 54.416 56.287 0.059 0.000 0.868 56 K CB 1.126 33.644 32.500 0.030 0.000 1.093 56 K HN 0.342 nan 8.250 nan 0.000 0.454 57 P HA 0.077 nan 4.420 nan 0.000 0.274 57 P C -0.605 176.563 177.300 -0.219 0.000 1.231 57 P CA -0.356 62.563 63.100 -0.302 0.000 0.790 57 P CB 0.685 32.095 31.700 -0.483 0.000 0.951 58 E N -0.066 119.967 120.200 -0.277 0.000 2.392 58 E HA 0.335 4.684 4.350 -0.001 0.000 0.256 58 E C 0.563 177.097 176.600 -0.110 0.000 1.145 58 E CA -0.236 56.072 56.400 -0.154 0.000 0.929 58 E CB 0.549 30.180 29.700 -0.115 0.000 0.998 58 E HN 0.567 nan 8.360 nan 0.000 0.442 59 G N 0.486 109.271 108.800 -0.025 0.000 2.557 59 G HA2 0.022 3.982 3.960 -0.001 0.000 0.302 59 G HA3 0.022 3.982 3.960 -0.001 0.000 0.302 59 G C -0.555 174.371 174.900 0.043 0.000 1.311 59 G CA -0.487 44.642 45.100 0.048 0.000 1.030 59 G HN 0.618 nan 8.290 nan 0.000 0.509 60 D N -0.857 119.636 120.400 0.155 0.000 8.176 60 D HA -0.179 4.460 4.640 -0.001 0.000 0.129 60 D C 1.395 177.653 176.300 -0.070 0.000 1.240 60 D CA 0.108 54.148 54.000 0.067 0.000 0.870 60 D CB -0.088 40.858 40.800 0.244 0.000 1.709 60 D HN 0.230 nan 8.370 nan 0.000 0.979 61 I N 3.437 123.882 120.570 -0.207 0.000 2.454 61 I HA -0.241 3.928 4.170 -0.001 0.000 0.254 61 I C 2.394 178.445 176.117 -0.111 0.000 1.156 61 I CA 2.003 63.189 61.300 -0.190 0.000 1.433 61 I CB -0.230 37.562 38.000 -0.345 0.000 1.082 61 I HN 0.606 nan 8.210 nan 0.000 0.432 62 T N -1.277 113.221 114.554 -0.094 0.000 3.051 62 T HA -0.168 4.182 4.350 -0.001 0.000 0.269 62 T C 1.218 175.911 174.700 -0.012 0.000 1.127 62 T CA 1.121 63.199 62.100 -0.037 0.000 1.107 62 T CB -0.444 68.416 68.868 -0.012 0.000 0.898 62 T HN 0.694 nan 8.240 nan 0.000 0.517 63 Q N 0.192 119.988 119.800 -0.007 0.000 2.135 63 Q HA 0.514 4.854 4.340 -0.001 0.000 0.231 63 Q C -0.560 175.439 176.000 -0.002 0.000 0.817 63 Q CA -0.456 55.351 55.803 0.006 0.000 1.073 63 Q CB 0.574 29.328 28.738 0.027 0.000 1.176 63 Q HN 0.290 nan 8.270 nan 0.000 0.478 64 V N 2.209 122.112 119.914 -0.018 0.000 2.472 64 V HA 0.194 4.313 4.120 -0.001 0.000 0.290 64 V C -0.261 175.812 176.094 -0.035 0.000 1.037 64 V CA -0.793 61.495 62.300 -0.020 0.000 0.908 64 V CB 1.610 33.421 31.823 -0.020 0.000 0.985 64 V HN 0.361 nan 8.190 nan 0.000 0.454 65 N N 3.586 122.264 118.700 -0.036 0.000 2.401 65 N HA 0.053 4.793 4.740 -0.001 0.000 0.255 65 N C 1.378 176.850 175.510 -0.064 0.000 1.110 65 N CA -0.239 52.785 53.050 -0.042 0.000 0.949 65 N CB 0.852 39.319 38.487 -0.033 0.000 1.110 65 N HN 0.750 nan 8.380 nan 0.000 0.490 66 E N 3.742 123.904 120.200 -0.063 0.000 2.393 66 E HA -0.254 4.096 4.350 -0.001 0.000 0.201 66 E C 0.053 176.608 176.600 -0.075 0.000 1.025 66 E CA 1.384 57.739 56.400 -0.075 0.000 0.856 66 E CB -0.105 29.560 29.700 -0.058 0.000 0.771 66 E HN 0.661 nan 8.360 nan 0.000 0.526 67 K N 0.305 120.667 120.400 -0.063 0.000 2.400 67 K HA 0.072 4.392 4.320 -0.001 0.000 0.194 67 K C 1.429 177.988 176.600 -0.069 0.000 1.033 67 K CA 0.989 57.243 56.287 -0.056 0.000 1.021 67 K CB 0.318 32.794 32.500 -0.040 0.000 0.808 67 K HN 0.130 nan 8.250 nan 0.000 0.505 68 T N 0.844 115.344 114.554 -0.089 0.000 3.081 68 T HA 0.160 4.510 4.350 -0.001 0.000 0.255 68 T C 0.907 175.504 174.700 -0.172 0.000 1.113 68 T CA 0.118 62.158 62.100 -0.100 0.000 1.082 68 T CB 0.049 68.868 68.868 -0.081 0.000 0.939 68 T HN 0.035 nan 8.240 nan 0.000 0.506 69 I N 2.977 123.406 120.570 -0.236 0.000 2.556 69 I HA 0.178 4.348 4.170 -0.001 0.000 0.284 69 I C -2.157 173.837 176.117 -0.206 0.000 1.114 69 I CA -2.411 58.654 61.300 -0.392 0.000 1.418 69 I CB 0.635 38.390 38.000 -0.408 0.000 1.394 69 I HN -0.066 nan 8.210 nan 0.000 0.552 70 P HA 0.017 nan 4.420 nan 0.000 0.270 70 P C -1.009 176.348 177.300 0.096 0.000 1.223 70 P CA -0.229 62.843 63.100 -0.047 0.000 0.785 70 P CB 0.384 32.059 31.700 -0.042 0.000 0.923 71 D N 1.753 122.198 120.400 0.074 0.000 2.414 71 D HA 0.141 4.781 4.640 -0.001 0.000 0.242 71 D C 0.366 176.764 176.300 0.164 0.000 1.129 71 D CA 0.938 54.979 54.000 0.069 0.000 0.885 71 D CB 0.121 40.927 40.800 0.009 0.000 1.198 71 D HN 0.558 nan 8.370 nan 0.000 0.437 72 H N -1.217 117.858 119.070 0.008 0.000 3.003 72 H HA 0.253 4.809 4.556 -0.000 0.000 0.327 72 H C -0.687 174.679 175.328 0.063 0.000 1.353 72 H CA -0.631 55.439 56.048 0.036 0.000 1.142 72 H CB 1.092 30.876 29.762 0.037 0.000 1.864 72 H HN 0.193 nan 8.280 nan 0.000 0.529 73 D N 0.656 121.165 120.400 0.181 0.000 2.262 73 D HA 0.211 4.851 4.640 -0.001 0.000 0.212 73 D C 0.491 176.894 176.300 0.171 0.000 0.964 73 D CA 0.842 54.915 54.000 0.122 0.000 0.875 73 D CB 1.484 42.361 40.800 0.127 0.000 0.996 73 D HN 0.344 nan 8.370 nan 0.000 0.497 74 I N 1.490 122.233 120.570 0.288 0.000 2.499 74 I HA 0.260 4.430 4.170 -0.001 0.000 0.288 74 I C -0.811 175.510 176.117 0.339 0.000 1.048 74 I CA -0.738 60.722 61.300 0.266 0.000 1.062 74 I CB 3.088 41.222 38.000 0.223 0.000 1.238 74 I HN -0.186 nan 8.210 nan 0.000 0.426 75 L N 6.124 127.497 121.223 0.251 0.000 2.282 75 L HA 0.589 4.929 4.340 -0.001 0.000 0.288 75 L C -0.962 175.949 176.870 0.068 0.000 1.033 75 L CA -0.090 54.847 54.840 0.162 0.000 0.807 75 L CB 0.915 43.063 42.059 0.148 0.000 1.209 75 L HN 0.698 nan 8.230 nan 0.000 0.423 76 C N 4.474 123.750 119.300 -0.041 0.000 2.411 76 C HA 0.932 5.391 4.460 -0.001 0.000 0.330 76 C C 0.055 174.782 174.990 -0.439 0.000 1.224 76 C CA -0.531 58.267 59.018 -0.367 0.000 1.770 76 C CB 0.891 28.337 27.740 -0.490 0.000 2.297 76 C HN 0.913 nan 8.230 nan 0.000 0.507 77 A N 1.673 124.130 122.820 -0.605 0.000 2.513 77 A HA 0.633 4.953 4.320 -0.001 0.000 0.285 77 A C -0.338 177.171 177.584 -0.126 0.000 1.047 77 A CA -0.053 51.866 52.037 -0.197 0.000 0.864 77 A CB 0.211 19.305 19.000 0.156 0.000 1.373 77 A HN 1.214 nan 8.150 nan 0.000 0.403 78 G N 2.698 111.460 108.800 -0.063 0.000 3.161 78 G HA2 0.536 4.496 3.960 -0.001 0.000 0.328 78 G HA3 0.536 4.496 3.960 -0.001 0.000 0.328 78 G C 0.051 174.859 174.900 -0.153 0.000 1.037 78 G CA -0.454 44.630 45.100 -0.027 0.000 1.416 78 G HN 1.045 nan 8.290 nan 0.000 0.486 79 F N 1.655 121.395 119.950 -0.350 0.000 2.485 79 F HA 0.581 5.108 4.527 -0.001 0.000 0.327 79 F C -2.163 173.425 175.800 -0.353 0.000 1.203 79 F CA -3.317 54.296 58.000 -0.645 0.000 1.295 79 F CB -0.648 37.910 39.000 -0.737 0.000 1.191 79 F HN 0.075 nan 8.300 nan 0.000 0.588 80 P HA 0.007 nan 4.420 nan 0.000 0.264 80 P C 0.187 177.517 177.300 0.049 0.000 1.183 80 P CA -0.007 63.082 63.100 -0.018 0.000 0.763 80 P CB 0.316 32.040 31.700 0.040 0.000 0.807 81 C N 0.702 120.025 119.300 0.038 0.000 3.336 81 C HA 0.219 4.678 4.460 -0.001 0.000 0.291 81 C C 1.787 176.818 174.990 0.069 0.000 1.363 81 C CA -0.115 58.962 59.018 0.099 0.000 1.737 81 C CB -1.134 26.606 27.740 -0.001 0.000 2.274 81 C HN 0.432 nan 8.230 nan 0.000 0.663 82 Q N 2.779 122.587 119.800 0.012 0.000 2.152 82 Q HA -0.024 4.316 4.340 -0.001 0.000 0.206 82 Q C 2.319 178.227 176.000 -0.155 0.000 0.985 82 Q CA 2.326 58.098 55.803 -0.052 0.000 0.863 82 Q CB -0.379 28.316 28.738 -0.073 0.000 0.904 82 Q HN 0.815 nan 8.270 nan 0.000 0.422 83 A N -1.089 121.545 122.820 -0.311 0.000 2.235 83 A HA 0.037 4.356 4.320 -0.001 0.000 0.208 83 A C 0.840 177.873 177.584 -0.919 0.000 1.172 83 A CA 0.619 52.282 52.037 -0.623 0.000 0.786 83 A CB -0.116 18.394 19.000 -0.816 0.000 0.804 83 A HN 0.365 nan 8.150 nan 0.000 0.479 84 F N -1.560 118.278 119.950 -0.187 0.000 2.834 84 F HA 0.275 4.802 4.527 -0.000 0.000 0.332 84 F C 1.230 176.950 175.800 -0.133 0.000 1.056 84 F CA -0.224 57.608 58.000 -0.279 0.000 1.178 84 F CB -0.175 38.733 39.000 -0.154 0.000 1.037 84 F HN 0.042 nan 8.300 nan 0.000 0.580 85 S N 1.668 117.403 115.700 0.059 0.000 2.568 85 S HA 0.085 4.555 4.470 -0.001 0.000 0.282 85 S C 1.458 176.079 174.600 0.034 0.000 1.338 85 S CA -0.405 57.824 58.200 0.047 0.000 1.045 85 S CB 0.423 63.642 63.200 0.032 0.000 0.873 85 S HN 0.391 nan 8.310 nan 0.000 0.516 86 I N 3.832 124.427 120.570 0.042 0.000 2.916 86 I HA -0.057 4.113 4.170 -0.001 0.000 0.267 86 I C 1.853 177.987 176.117 0.027 0.000 1.263 86 I CA 0.936 62.260 61.300 0.039 0.000 1.471 86 I CB -0.219 37.804 38.000 0.038 0.000 1.089 86 I HN 0.678 nan 8.210 nan 0.000 0.468 87 S N -0.275 115.439 115.700 0.023 0.000 2.548 87 S HA 0.222 4.691 4.470 -0.001 0.000 0.215 87 S C 0.908 175.513 174.600 0.008 0.000 0.976 87 S CA 0.282 58.494 58.200 0.020 0.000 0.908 87 S CB -0.065 63.152 63.200 0.029 0.000 0.781 87 S HN 0.578 nan 8.310 nan 0.000 0.519 88 G N 0.469 109.266 108.800 -0.004 0.000 2.702 88 G HA2 0.376 4.335 3.960 -0.001 0.000 0.254 88 G HA3 0.376 4.335 3.960 -0.001 0.000 0.254 88 G C 0.074 174.960 174.900 -0.024 0.000 1.380 88 G CA -0.476 44.608 45.100 -0.026 0.000 1.042 88 G HN 0.288 nan 8.290 nan 0.000 0.557 89 K N -0.235 120.140 120.400 -0.041 0.000 2.404 89 K HA 0.099 4.418 4.320 -0.001 0.000 0.194 89 K C 0.253 176.840 176.600 -0.022 0.000 1.023 89 K CA 0.103 56.372 56.287 -0.029 0.000 1.094 89 K CB 0.286 32.766 32.500 -0.034 0.000 0.841 89 K HN 0.504 nan 8.250 nan 0.000 0.523 90 Q N 0.216 119.990 119.800 -0.044 0.000 2.453 90 Q HA -0.246 4.094 4.340 -0.001 0.000 0.294 90 Q C 0.089 176.107 176.000 0.030 0.000 1.295 90 Q CA 0.553 56.351 55.803 -0.009 0.000 0.853 90 Q CB -1.224 27.594 28.738 0.133 0.000 1.193 90 Q HN 0.283 nan 8.270 nan 0.000 0.461 91 K N -0.160 120.186 120.400 -0.092 0.000 2.432 91 K HA 0.036 4.356 4.320 -0.001 0.000 0.196 91 K C 1.426 177.967 176.600 -0.098 0.000 1.038 91 K CA 0.555 56.805 56.287 -0.062 0.000 0.986 91 K CB 0.085 32.544 32.500 -0.068 0.000 0.782 91 K HN 0.565 nan 8.250 nan 0.000 0.485 92 G N 1.772 110.366 108.800 -0.343 0.000 2.614 92 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.303 92 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.303 92 G C 0.528 175.264 174.900 -0.274 0.000 1.270 92 G CA 0.472 45.287 45.100 -0.475 0.000 0.988 92 G HN 0.204 nan 8.290 nan 0.000 0.551 93 F N 2.017 122.071 119.950 0.173 0.000 2.494 93 F HA 0.104 4.631 4.527 -0.001 0.000 0.298 93 F C 2.658 178.535 175.800 0.129 0.000 1.106 93 F CA 1.836 59.967 58.000 0.219 0.000 1.452 93 F CB -0.333 38.851 39.000 0.307 0.000 1.085 93 F HN 0.537 nan 8.300 nan 0.000 0.569 94 E N -0.894 119.425 120.200 0.198 0.000 2.435 94 E HA -0.081 4.269 4.350 -0.001 0.000 0.195 94 E C 0.603 177.246 176.600 0.072 0.000 1.029 94 E CA 0.122 56.597 56.400 0.124 0.000 0.865 94 E CB 0.014 29.762 29.700 0.080 0.000 0.833 94 E HN 0.204 nan 8.360 nan 0.000 0.510 95 D N 0.424 120.842 120.400 0.029 0.000 2.304 95 D HA 0.006 4.646 4.640 -0.001 0.000 0.250 95 D C 1.049 177.377 176.300 0.046 0.000 1.107 95 D CA 0.009 54.004 54.000 -0.009 0.000 0.885 95 D CB 1.416 42.146 40.800 -0.117 0.000 1.192 95 D HN -0.012 nan 8.370 nan 0.000 0.436 96 S N 3.595 119.325 115.700 0.050 0.000 2.442 96 S HA -0.166 4.303 4.470 -0.001 0.000 0.236 96 S C 1.442 176.098 174.600 0.095 0.000 1.007 96 S CA 0.740 58.989 58.200 0.081 0.000 0.965 96 S CB 0.030 63.277 63.200 0.078 0.000 0.773 96 S HN 0.479 nan 8.310 nan 0.000 0.504 97 R N 0.801 121.339 120.500 0.063 0.000 2.317 97 R HA 0.317 4.656 4.340 -0.001 0.000 0.208 97 R C 1.984 178.329 176.300 0.076 0.000 0.914 97 R CA 0.555 56.698 56.100 0.073 0.000 1.060 97 R CB -0.238 30.090 30.300 0.046 0.000 1.015 97 R HN 0.489 nan 8.270 nan 0.000 0.498 98 G N -0.130 108.708 108.800 0.063 0.000 3.088 98 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.217 98 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.217 98 G C 1.000 176.139 174.900 0.399 0.000 1.159 98 G CA 0.393 45.559 45.100 0.110 0.000 0.760 98 G HN 0.359 nan 8.290 nan 0.000 0.550 99 T N -1.351 113.407 114.554 0.340 0.000 3.069 99 T HA 0.209 4.558 4.350 -0.001 0.000 0.252 99 T C 1.992 176.859 174.700 0.278 0.000 1.053 99 T CA -0.298 62.060 62.100 0.430 0.000 0.964 99 T CB 0.032 69.120 68.868 0.367 0.000 1.005 99 T HN -0.036 nan 8.240 nan 0.000 0.532 100 L N 0.510 121.838 121.223 0.174 0.000 2.187 100 L HA 0.040 4.380 4.340 -0.001 0.000 0.213 100 L C 2.083 178.889 176.870 -0.107 0.000 1.100 100 L CA 1.401 56.279 54.840 0.063 0.000 0.765 100 L CB -1.703 40.365 42.059 0.015 0.000 0.904 100 L HN 0.360 nan 8.230 nan 0.000 0.437 101 F N 0.787 120.499 119.950 -0.396 0.000 2.161 101 F HA -0.254 4.273 4.527 -0.001 0.000 0.300 101 F C 2.170 177.648 175.800 -0.536 0.000 1.089 101 F CA 1.307 58.894 58.000 -0.688 0.000 1.282 101 F CB -0.468 38.061 39.000 -0.784 0.000 1.010 101 F HN -0.038 nan 8.300 nan 0.000 0.485 102 F N 0.715 120.456 119.950 -0.348 0.000 2.365 102 F HA -0.125 4.402 4.527 -0.001 0.000 0.300 102 F C 2.323 177.935 175.800 -0.314 0.000 1.090 102 F CA 1.165 58.923 58.000 -0.404 0.000 1.408 102 F CB -0.879 38.010 39.000 -0.184 0.000 1.060 102 F HN 0.056 nan 8.300 nan 0.000 0.534 103 D N 0.261 120.597 120.400 -0.106 0.000 2.149 103 D HA -0.092 4.548 4.640 -0.001 0.000 0.201 103 D C 2.470 178.689 176.300 -0.135 0.000 0.972 103 D CA 1.077 55.035 54.000 -0.070 0.000 0.835 103 D CB -0.091 40.706 40.800 -0.004 0.000 0.966 103 D HN 0.283 nan 8.370 nan 0.000 0.476 104 I N 1.685 122.120 120.570 -0.225 0.000 2.179 104 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 104 I C 2.684 178.636 176.117 -0.275 0.000 1.088 104 I CA 0.925 62.091 61.300 -0.223 0.000 1.357 104 I CB -0.228 37.610 38.000 -0.270 0.000 1.051 104 I HN -0.095 nan 8.210 nan 0.000 0.409 105 A N 0.584 123.129 122.820 -0.459 0.000 1.917 105 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 105 A C 2.431 179.918 177.584 -0.162 0.000 1.182 105 A CA 1.870 53.700 52.037 -0.344 0.000 0.633 105 A CB -0.716 18.032 19.000 -0.420 0.000 0.819 105 A HN 0.345 nan 8.150 nan 0.000 0.448 106 R N -0.459 119.962 120.500 -0.132 0.000 2.081 106 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 106 R C 1.968 178.231 176.300 -0.062 0.000 1.131 106 R CA 1.810 57.866 56.100 -0.073 0.000 0.960 106 R CB -0.362 29.902 30.300 -0.061 0.000 0.856 106 R HN 0.610 nan 8.270 nan 0.000 0.436 107 I N -0.074 120.453 120.570 -0.072 0.000 2.286 107 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 107 I C 2.202 178.306 176.117 -0.021 0.000 1.104 107 I CA 0.798 62.071 61.300 -0.045 0.000 1.397 107 I CB -0.155 37.818 38.000 -0.045 0.000 1.072 107 I HN 0.011 nan 8.210 nan 0.000 0.417 108 V N 0.898 120.786 119.914 -0.043 0.000 2.469 108 V HA -0.286 3.834 4.120 -0.001 0.000 0.251 108 V C 2.627 178.737 176.094 0.027 0.000 1.064 108 V CA 1.749 64.035 62.300 -0.023 0.000 1.066 108 V CB -0.833 30.922 31.823 -0.112 0.000 0.667 108 V HN 0.397 nan 8.190 nan 0.000 0.461 109 R N -0.397 120.108 120.500 0.008 0.000 2.073 109 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 109 R C 2.423 178.735 176.300 0.019 0.000 1.134 109 R CA 1.618 57.734 56.100 0.026 0.000 0.952 109 R CB -0.089 30.214 30.300 0.004 0.000 0.850 109 R HN 0.495 nan 8.270 nan 0.000 0.433 110 E N 0.302 120.502 120.200 -0.000 0.000 2.016 110 E HA -0.121 4.229 4.350 -0.001 0.000 0.190 110 E C 1.905 178.498 176.600 -0.013 0.000 0.985 110 E CA 1.028 57.423 56.400 -0.009 0.000 0.802 110 E CB 0.069 29.758 29.700 -0.020 0.000 0.762 110 E HN 0.169 nan 8.360 nan 0.000 0.448 111 K N 0.731 121.121 120.400 -0.016 0.000 2.228 111 K HA -0.009 4.311 4.320 -0.001 0.000 0.202 111 K C 0.405 176.961 176.600 -0.073 0.000 1.051 111 K CA 0.111 56.364 56.287 -0.057 0.000 0.960 111 K CB 0.061 32.522 32.500 -0.066 0.000 0.743 111 K HN -0.059 nan 8.250 nan 0.000 0.458 112 K N 1.300 121.702 120.400 0.003 0.000 3.689 112 K HA -0.132 4.188 4.320 -0.001 0.000 0.276 112 K C -2.372 174.249 176.600 0.035 0.000 0.932 112 K CA 0.361 56.690 56.287 0.070 0.000 0.758 112 K CB -1.761 30.759 32.500 0.033 0.000 1.500 112 K HN 0.332 nan 8.250 nan 0.000 0.448 113 P HA 0.081 nan 4.420 nan 0.000 0.274 113 P C 0.751 178.132 177.300 0.135 0.000 1.256 113 P CA -0.295 62.786 63.100 -0.031 0.000 0.795 113 P CB 0.771 32.430 31.700 -0.068 0.000 1.038 114 K N -0.483 119.977 120.400 0.100 0.000 2.062 114 K HA 0.067 4.386 4.320 -0.001 0.000 0.205 114 K C 0.390 177.103 176.600 0.188 0.000 1.051 114 K CA 1.038 57.408 56.287 0.137 0.000 0.941 114 K CB -0.033 32.531 32.500 0.107 0.000 0.719 114 K HN 0.254 nan 8.250 nan 0.000 0.440 115 V N 1.123 121.104 119.914 0.111 0.000 2.789 115 V HA 0.292 4.412 4.120 -0.001 0.000 0.311 115 V C -0.768 175.314 176.094 -0.020 0.000 1.073 115 V CA -1.026 61.252 62.300 -0.038 0.000 0.921 115 V CB 2.230 33.955 31.823 -0.164 0.000 1.009 115 V HN -0.238 nan 8.190 nan 0.000 0.426 116 V N 4.543 124.395 119.914 -0.105 0.000 2.409 116 V HA 0.501 4.621 4.120 -0.001 0.000 0.291 116 V C -1.049 175.058 176.094 0.021 0.000 1.020 116 V CA -0.444 61.830 62.300 -0.044 0.000 0.848 116 V CB 1.690 33.432 31.823 -0.134 0.000 0.990 116 V HN 0.694 nan 8.190 nan 0.000 0.430 117 F N 6.905 126.807 119.950 -0.079 0.000 2.445 117 F HA 0.757 5.284 4.527 -0.000 0.000 0.348 117 F C -0.461 175.356 175.800 0.029 0.000 1.125 117 F CA -1.605 56.385 58.000 -0.017 0.000 0.983 117 F CB 1.414 40.432 39.000 0.030 0.000 1.198 117 F HN 0.399 nan 8.300 nan 0.000 0.436 118 M N 4.493 124.316 119.600 0.371 0.000 2.644 118 M HA 0.459 4.939 4.480 -0.001 0.000 0.304 118 M C -0.821 175.567 176.300 0.146 0.000 1.215 118 M CA -0.800 54.612 55.300 0.187 0.000 0.871 118 M CB 2.947 35.704 32.600 0.261 0.000 1.740 118 M HN 0.440 nan 8.290 nan 0.000 0.464 119 E N 2.023 122.191 120.200 -0.053 0.000 2.340 119 E HA 0.532 4.882 4.350 -0.001 0.000 0.273 119 E C -2.137 174.107 176.600 -0.594 0.000 0.891 119 E CA -0.326 55.913 56.400 -0.268 0.000 0.757 119 E CB 2.552 32.187 29.700 -0.108 0.000 1.231 119 E HN 0.822 nan 8.360 nan 0.000 0.439 120 N N 1.117 119.418 118.700 -0.665 0.000 3.106 120 N HA 0.242 4.982 4.740 -0.001 0.000 0.253 120 N C -0.682 174.556 175.510 -0.454 0.000 1.506 120 N CA -0.069 52.543 53.050 -0.731 0.000 0.876 120 N CB 1.672 39.423 38.487 -1.226 0.000 1.452 120 N HN 0.331 nan 8.380 nan 0.000 0.542 121 V N 0.193 119.932 119.914 -0.292 0.000 3.319 121 V HA 0.271 4.391 4.120 -0.001 0.000 0.303 121 V C 1.776 177.822 176.094 -0.080 0.000 1.094 121 V CA -0.026 62.188 62.300 -0.143 0.000 1.106 121 V CB 0.760 32.554 31.823 -0.049 0.000 1.099 121 V HN 0.880 nan 8.190 nan 0.000 0.476 122 K N 1.324 121.697 120.400 -0.045 0.000 2.103 122 K HA -0.239 4.081 4.320 -0.001 0.000 0.207 122 K C 1.806 178.432 176.600 0.043 0.000 1.048 122 K CA 2.314 58.597 56.287 -0.008 0.000 0.930 122 K CB -0.330 32.166 32.500 -0.006 0.000 0.716 122 K HN 0.886 nan 8.250 nan 0.000 0.444 123 N N 0.001 118.737 118.700 0.059 0.000 2.443 123 N HA -0.161 4.578 4.740 -0.001 0.000 0.184 123 N C 1.360 176.938 175.510 0.112 0.000 1.037 123 N CA 0.643 53.743 53.050 0.084 0.000 0.896 123 N CB -0.244 38.296 38.487 0.089 0.000 0.959 123 N HN 0.252 nan 8.380 nan 0.000 0.442 124 F N 0.695 120.601 119.950 -0.074 0.000 2.161 124 F HA -0.083 4.444 4.527 -0.001 0.000 0.300 124 F C 2.094 177.842 175.800 -0.088 0.000 1.089 124 F CA 1.384 59.282 58.000 -0.170 0.000 1.282 124 F CB -0.359 38.460 39.000 -0.301 0.000 1.010 124 F HN 0.112 nan 8.300 nan 0.000 0.485 125 A N -1.834 121.062 122.820 0.127 0.000 2.119 125 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 125 A C 2.195 179.785 177.584 0.010 0.000 1.153 125 A CA 1.584 53.664 52.037 0.072 0.000 0.692 125 A CB -0.756 18.298 19.000 0.090 0.000 0.799 125 A HN 0.403 nan 8.150 nan 0.000 0.458 126 S N -1.791 113.917 115.700 0.015 0.000 2.506 126 S HA 0.062 4.531 4.470 -0.001 0.000 0.219 126 S C 0.786 175.388 174.600 0.003 0.000 1.031 126 S CA -0.447 57.759 58.200 0.010 0.000 0.911 126 S CB -0.423 62.794 63.200 0.027 0.000 0.812 126 S HN 0.683 nan 8.310 nan 0.000 0.497 127 H N 2.277 121.289 119.070 -0.096 0.000 3.140 127 H HA -0.027 4.529 4.556 -0.001 0.000 0.316 127 H C -0.016 175.251 175.328 -0.101 0.000 0.986 127 H CA 1.892 57.884 56.048 -0.093 0.000 1.397 127 H CB 0.083 29.785 29.762 -0.100 0.000 1.377 127 H HN 0.368 nan 8.280 nan 0.000 0.585 128 D N 3.553 123.573 120.400 -0.633 0.000 2.699 128 D HA -0.246 4.394 4.640 -0.001 0.000 0.239 128 D C -0.142 176.039 176.300 -0.198 0.000 1.136 128 D CA 1.494 55.224 54.000 -0.450 0.000 0.668 128 D CB -1.673 38.845 40.800 -0.470 0.000 1.060 128 D HN 0.916 nan 8.370 nan 0.000 0.429 129 N N -0.988 117.628 118.700 -0.140 0.000 2.721 129 N HA -0.206 4.534 4.740 -0.001 0.000 0.249 129 N C 1.113 176.587 175.510 -0.061 0.000 1.072 129 N CA 1.934 54.938 53.050 -0.077 0.000 0.710 129 N CB -1.105 37.346 38.487 -0.060 0.000 0.993 129 N HN 0.907 nan 8.380 nan 0.000 0.547 130 G N -1.649 107.109 108.800 -0.071 0.000 2.176 130 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.253 130 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.253 130 G C 0.951 175.816 174.900 -0.058 0.000 0.979 130 G CA 0.423 45.490 45.100 -0.055 0.000 0.641 130 G HN 0.491 nan 8.290 nan 0.000 0.530 131 N N 0.368 119.033 118.700 -0.058 0.000 2.188 131 N HA -0.094 4.646 4.740 -0.001 0.000 0.184 131 N C 2.214 177.723 175.510 -0.000 0.000 1.018 131 N CA 1.859 54.898 53.050 -0.018 0.000 0.858 131 N CB -0.333 38.157 38.487 0.006 0.000 0.989 131 N HN 0.504 nan 8.380 nan 0.000 0.426 132 T N 2.039 116.560 114.554 -0.056 0.000 2.684 132 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 132 T C 1.991 176.548 174.700 -0.238 0.000 1.036 132 T CA 0.729 62.753 62.100 -0.126 0.000 1.148 132 T CB -0.316 68.317 68.868 -0.393 0.000 0.863 132 T HN 0.077 nan 8.240 nan 0.000 0.436 133 L N 1.115 122.178 121.223 -0.266 0.000 2.056 133 L HA 0.043 4.383 4.340 -0.001 0.000 0.207 133 L C 2.412 179.216 176.870 -0.110 0.000 1.078 133 L CA 1.729 56.486 54.840 -0.138 0.000 0.749 133 L CB -0.619 41.425 42.059 -0.024 0.000 0.901 133 L HN 0.195 nan 8.230 nan 0.000 0.433 134 E N -0.856 119.295 120.200 -0.082 0.000 2.077 134 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 134 E C 2.169 178.712 176.600 -0.095 0.000 0.989 134 E CA 1.598 57.948 56.400 -0.085 0.000 0.800 134 E CB -0.055 29.621 29.700 -0.039 0.000 0.746 134 E HN 0.403 nan 8.360 nan 0.000 0.452 135 V N 0.670 120.561 119.914 -0.039 0.000 2.332 135 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 135 V C 2.404 178.450 176.094 -0.080 0.000 1.055 135 V CA 1.285 63.584 62.300 -0.002 0.000 1.038 135 V CB -0.309 31.581 31.823 0.110 0.000 0.651 135 V HN 0.131 nan 8.190 nan 0.000 0.450 136 V N -0.078 119.710 119.914 -0.209 0.000 2.358 136 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 136 V C 2.423 178.277 176.094 -0.399 0.000 1.047 136 V CA 2.345 64.411 62.300 -0.390 0.000 1.035 136 V CB -0.627 30.942 31.823 -0.424 0.000 0.658 136 V HN 0.586 nan 8.190 nan 0.000 0.452 137 K N 0.194 120.212 120.400 -0.637 0.000 2.057 137 K HA -0.224 4.095 4.320 -0.001 0.000 0.207 137 K C 1.986 178.365 176.600 -0.369 0.000 1.049 137 K CA 1.886 57.615 56.287 -0.930 0.000 0.931 137 K CB -0.179 31.828 32.500 -0.822 0.000 0.714 137 K HN 0.420 nan 8.250 nan 0.000 0.440 138 N N 0.249 118.835 118.700 -0.190 0.000 2.142 138 N HA -0.099 4.641 4.740 -0.001 0.000 0.186 138 N C 1.689 177.197 175.510 -0.002 0.000 1.023 138 N CA 1.700 54.711 53.050 -0.066 0.000 0.852 138 N CB -0.679 37.789 38.487 -0.032 0.000 0.998 138 N HN 0.229 nan 8.380 nan 0.000 0.424 139 T N 1.661 116.236 114.554 0.035 0.000 2.684 139 T HA -0.077 4.273 4.350 -0.001 0.000 0.267 139 T C 1.886 176.654 174.700 0.113 0.000 1.036 139 T CA 0.992 63.163 62.100 0.118 0.000 1.148 139 T CB -0.064 68.965 68.868 0.269 0.000 0.863 139 T HN 0.094 nan 8.240 nan 0.000 0.436 140 M N 1.545 121.203 119.600 0.096 0.000 2.159 140 M HA -0.006 4.474 4.480 -0.001 0.000 0.263 140 M C 1.968 178.382 176.300 0.189 0.000 1.063 140 M CA 1.110 56.493 55.300 0.139 0.000 1.110 140 M CB -1.551 31.154 32.600 0.174 0.000 1.374 140 M HN 0.350 nan 8.290 nan 0.000 0.411 141 N N -0.140 118.624 118.700 0.107 0.000 2.084 141 N HA -0.207 4.533 4.740 -0.001 0.000 0.190 141 N C 1.680 177.256 175.510 0.108 0.000 1.030 141 N CA 1.131 54.247 53.050 0.110 0.000 0.849 141 N CB -0.136 38.381 38.487 0.049 0.000 1.012 141 N HN 0.467 nan 8.380 nan 0.000 0.423 142 E N 1.107 121.360 120.200 0.088 0.000 2.209 142 E HA -0.142 4.208 4.350 -0.001 0.000 0.196 142 E C 1.338 177.998 176.600 0.100 0.000 0.993 142 E CA 0.672 57.118 56.400 0.076 0.000 0.819 142 E CB 0.068 29.804 29.700 0.060 0.000 0.745 142 E HN 0.377 nan 8.360 nan 0.000 0.477 143 L N 0.449 121.768 121.223 0.160 0.000 2.612 143 L HA 0.054 4.394 4.340 -0.001 0.000 0.230 143 L C 0.095 177.105 176.870 0.233 0.000 1.140 143 L CA 0.092 55.060 54.840 0.213 0.000 0.896 143 L CB 0.198 42.415 42.059 0.263 0.000 1.065 143 L HN 0.089 nan 8.230 nan 0.000 0.447 144 D N -0.979 119.512 120.400 0.152 0.000 2.798 144 D HA -0.221 4.419 4.640 -0.001 0.000 0.237 144 D C -0.936 175.287 176.300 -0.128 0.000 1.092 144 D CA 0.648 54.651 54.000 0.006 0.000 0.727 144 D CB -1.178 39.576 40.800 -0.077 0.000 1.087 144 D HN 0.201 nan 8.370 nan 0.000 0.437 145 Y N -0.483 119.870 120.300 0.087 0.000 2.545 145 Y HA 0.548 5.097 4.550 -0.000 0.000 0.348 145 Y C 0.873 176.861 175.900 0.146 0.000 1.002 145 Y CA -0.390 57.782 58.100 0.122 0.000 1.039 145 Y CB 1.723 40.260 38.460 0.129 0.000 1.271 145 Y HN 0.022 nan 8.280 nan 0.000 0.467 146 S N 1.009 116.916 115.700 0.345 0.000 2.693 146 S HA 0.679 5.149 4.470 -0.001 0.000 0.276 146 S C -1.216 173.575 174.600 0.319 0.000 1.192 146 S CA -0.472 57.887 58.200 0.265 0.000 0.994 146 S CB 1.273 64.632 63.200 0.265 0.000 1.012 146 S HN 0.489 nan 8.310 nan 0.000 0.550 147 F N 1.409 121.329 119.950 -0.051 0.000 2.562 147 F HA 0.455 4.982 4.527 -0.001 0.000 0.319 147 F C -0.673 175.023 175.800 -0.174 0.000 1.154 147 F CA -0.446 57.538 58.000 -0.027 0.000 0.931 147 F CB 1.431 40.450 39.000 0.031 0.000 1.198 147 F HN 0.726 nan 8.300 nan 0.000 0.444 148 H N 4.714 123.632 119.070 -0.254 0.000 2.529 148 H HA 0.839 5.395 4.556 -0.001 0.000 0.348 148 H C -1.049 174.199 175.328 -0.132 0.000 1.079 148 H CA -0.993 55.034 56.048 -0.034 0.000 1.198 148 H CB 1.823 31.648 29.762 0.106 0.000 1.521 148 H HN 0.746 nan 8.280 nan 0.000 0.514 149 A N 2.923 125.833 122.820 0.150 0.000 2.549 149 A HA 0.640 4.960 4.320 -0.001 0.000 0.297 149 A C -1.018 176.542 177.584 -0.039 0.000 1.061 149 A CA -0.748 51.321 52.037 0.053 0.000 0.690 149 A CB 2.637 21.572 19.000 -0.108 0.000 1.287 149 A HN 0.673 nan 8.150 nan 0.000 0.402 150 K N 0.899 121.147 120.400 -0.254 0.000 2.587 150 K HA 0.561 4.880 4.320 -0.001 0.000 0.276 150 K C -1.890 174.586 176.600 -0.208 0.000 0.956 150 K CA -0.565 55.494 56.287 -0.380 0.000 0.857 150 K CB 2.165 34.086 32.500 -0.966 0.000 1.431 150 K HN 0.539 nan 8.250 nan 0.000 0.420 151 V N 4.655 124.502 119.914 -0.113 0.000 2.432 151 V HA 0.438 4.558 4.120 -0.001 0.000 0.275 151 V C -0.313 175.790 176.094 0.015 0.000 1.043 151 V CA -0.493 61.789 62.300 -0.029 0.000 0.925 151 V CB 0.903 32.716 31.823 -0.017 0.000 0.985 151 V HN 0.530 nan 8.190 nan 0.000 0.466 152 L N 4.205 125.506 121.223 0.130 0.000 2.381 152 L HA 0.603 4.942 4.340 -0.001 0.000 0.268 152 L C -0.400 176.585 176.870 0.192 0.000 0.997 152 L CA -0.703 54.240 54.840 0.171 0.000 0.818 152 L CB 2.243 44.390 42.059 0.147 0.000 1.310 152 L HN 0.488 nan 8.230 nan 0.000 0.416 153 N N 0.756 119.562 118.700 0.177 0.000 2.419 153 N HA 0.365 5.105 4.740 -0.001 0.000 0.277 153 N C 0.525 176.136 175.510 0.169 0.000 1.006 153 N CA -0.038 53.086 53.050 0.123 0.000 0.923 153 N CB 2.209 40.725 38.487 0.048 0.000 1.140 153 N HN 0.762 nan 8.380 nan 0.000 0.488 154 A N 3.489 126.387 122.820 0.130 0.000 1.986 154 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 154 A C 1.934 179.539 177.584 0.035 0.000 1.171 154 A CA 1.658 53.767 52.037 0.121 0.000 0.640 154 A CB -0.705 18.338 19.000 0.071 0.000 0.811 154 A HN 0.768 nan 8.150 nan 0.000 0.451 155 L N -2.372 118.832 121.223 -0.032 0.000 2.265 155 L HA -0.057 4.282 4.340 -0.001 0.000 0.215 155 L C 0.990 177.711 176.870 -0.249 0.000 1.117 155 L CA 2.183 56.952 54.840 -0.118 0.000 0.782 155 L CB -0.668 41.338 42.059 -0.088 0.000 0.914 155 L HN 0.110 nan 8.230 nan 0.000 0.441 156 D N -1.026 119.181 120.400 -0.322 0.000 2.355 156 D HA -0.021 4.619 4.640 -0.001 0.000 0.218 156 D C 0.432 175.914 176.300 -1.363 0.000 1.004 156 D CA 0.859 54.439 54.000 -0.700 0.000 0.880 156 D CB 0.120 40.515 40.800 -0.674 0.000 0.911 156 D HN 0.559 nan 8.370 nan 0.000 0.528 157 Y N -0.640 119.320 120.300 -0.567 0.000 2.713 157 Y HA 0.358 4.908 4.550 -0.001 0.000 0.269 157 Y C 1.515 177.165 175.900 -0.417 0.000 1.106 157 Y CA -0.392 57.279 58.100 -0.715 0.000 1.174 157 Y CB 0.996 39.329 38.460 -0.211 0.000 1.186 157 Y HN -0.059 nan 8.280 nan 0.000 0.555 158 G N 0.552 109.107 108.800 -0.410 0.000 2.143 158 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.249 158 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.249 158 G C -0.279 174.602 174.900 -0.031 0.000 0.981 158 G CA -0.156 44.917 45.100 -0.045 0.000 0.665 158 G HN 0.195 nan 8.290 nan 0.000 0.528 159 I N 1.558 122.092 120.570 -0.061 0.000 2.406 159 I HA 0.321 4.491 4.170 -0.001 0.000 0.290 159 I C -2.055 174.003 176.117 -0.099 0.000 0.999 159 I CA -2.745 58.523 61.300 -0.054 0.000 1.124 159 I CB 1.798 39.796 38.000 -0.003 0.000 1.289 159 I HN -0.141 nan 8.210 nan 0.000 0.441 160 P HA 0.111 nan 4.420 nan 0.000 0.235 160 P C -0.519 176.740 177.300 -0.068 0.000 1.765 160 P CA 0.172 63.192 63.100 -0.133 0.000 1.034 160 P CB 0.222 31.824 31.700 -0.163 0.000 1.984 161 Q N 1.161 120.931 119.800 -0.050 0.000 2.309 161 Q HA 0.250 4.589 4.340 -0.001 0.000 0.273 161 Q C -1.011 174.978 176.000 -0.019 0.000 1.040 161 Q CA -0.816 54.971 55.803 -0.027 0.000 0.834 161 Q CB 2.364 31.093 28.738 -0.014 0.000 1.345 161 Q HN 0.035 nan 8.270 nan 0.000 0.414 162 K N 3.710 124.097 120.400 -0.021 0.000 2.219 162 K HA 0.236 4.556 4.320 -0.001 0.000 0.280 162 K C -0.841 175.756 176.600 -0.005 0.000 1.104 162 K CA 0.018 56.296 56.287 -0.015 0.000 0.925 162 K CB 0.397 32.881 32.500 -0.027 0.000 1.261 162 K HN 0.479 nan 8.250 nan 0.000 0.445 163 R N 3.947 124.455 120.500 0.012 0.000 2.625 163 R HA 0.123 4.463 4.340 -0.001 0.000 0.286 163 R C -1.243 175.078 176.300 0.034 0.000 1.406 163 R CA -0.384 55.728 56.100 0.020 0.000 1.052 163 R CB 0.882 31.200 30.300 0.030 0.000 1.203 163 R HN 0.572 nan 8.270 nan 0.000 0.502 164 E N 3.823 124.034 120.200 0.017 0.000 2.130 164 E HA 0.297 4.646 4.350 -0.001 0.000 0.284 164 E C -0.360 176.225 176.600 -0.024 0.000 1.018 164 E CA -0.612 55.799 56.400 0.017 0.000 0.817 164 E CB 1.105 30.811 29.700 0.010 0.000 1.078 164 E HN 0.188 nan 8.360 nan 0.000 0.396 165 R N 1.994 122.465 120.500 -0.049 0.000 2.867 165 R HA 0.512 4.851 4.340 -0.001 0.000 0.268 165 R C -0.647 175.466 176.300 -0.312 0.000 1.014 165 R CA -0.958 55.007 56.100 -0.226 0.000 0.946 165 R CB 1.628 31.692 30.300 -0.394 0.000 1.208 165 R HN 0.544 nan 8.270 nan 0.000 0.477 166 I N 1.702 122.031 120.570 -0.401 0.000 2.336 166 I HA 0.350 4.519 4.170 -0.001 0.000 0.292 166 I C -1.084 174.753 176.117 -0.466 0.000 0.991 166 I CA -0.758 60.360 61.300 -0.303 0.000 1.227 166 I CB 0.666 38.578 38.000 -0.147 0.000 1.366 166 I HN 0.427 nan 8.210 nan 0.000 0.466 167 Y N 7.189 127.484 120.300 -0.007 0.000 2.335 167 Y HA 0.494 5.044 4.550 -0.000 0.000 0.338 167 Y C -0.233 175.751 175.900 0.139 0.000 0.977 167 Y CA -0.738 57.439 58.100 0.129 0.000 1.114 167 Y CB 1.717 40.336 38.460 0.265 0.000 1.182 167 Y HN 0.376 nan 8.280 nan 0.000 0.463 168 M N 5.609 125.345 119.600 0.226 0.000 2.078 168 M HA 0.466 4.946 4.480 -0.001 0.000 0.320 168 M C -1.415 174.899 176.300 0.023 0.000 0.969 168 M CA -0.449 54.862 55.300 0.019 0.000 0.929 168 M CB 1.215 33.793 32.600 -0.036 0.000 1.504 168 M HN 0.372 nan 8.290 nan 0.000 0.419 169 I N 2.758 123.245 120.570 -0.139 0.000 2.354 169 I HA 0.449 4.618 4.170 -0.001 0.000 0.292 169 I C -0.599 175.301 176.117 -0.362 0.000 0.989 169 I CA -0.642 60.419 61.300 -0.399 0.000 1.188 169 I CB 1.153 38.649 38.000 -0.839 0.000 1.342 169 I HN 0.699 nan 8.210 nan 0.000 0.457 170 C N 6.518 125.589 119.300 -0.381 0.000 2.431 170 C HA 0.636 5.095 4.460 -0.001 0.000 0.321 170 C C -0.261 174.612 174.990 -0.194 0.000 1.202 170 C CA -0.714 58.235 59.018 -0.115 0.000 1.398 170 C CB 0.729 28.498 27.740 0.049 0.000 2.047 170 C HN 0.515 nan 8.230 nan 0.000 0.465 171 F N 1.543 121.627 119.950 0.223 0.000 2.469 171 F HA 0.538 5.065 4.527 -0.000 0.000 0.332 171 F C 0.838 176.736 175.800 0.165 0.000 1.103 171 F CA -0.667 57.434 58.000 0.169 0.000 0.979 171 F CB 0.870 39.903 39.000 0.055 0.000 1.137 171 F HN 0.449 nan 8.300 nan 0.000 0.463 172 R N 2.131 122.740 120.500 0.180 0.000 2.489 172 R HA 0.037 4.376 4.340 -0.001 0.000 0.287 172 R C 0.928 177.170 176.300 -0.097 0.000 1.053 172 R CA -0.076 55.858 56.100 -0.277 0.000 1.036 172 R CB 0.438 30.594 30.300 -0.239 0.000 0.966 172 R HN 0.691 nan 8.270 nan 0.000 0.432 173 N N 2.684 121.293 118.700 -0.152 0.000 2.192 173 N HA -0.201 4.539 4.740 -0.001 0.000 0.188 173 N C 0.714 176.201 175.510 -0.038 0.000 1.013 173 N CA 1.652 54.672 53.050 -0.050 0.000 0.863 173 N CB -0.053 38.407 38.487 -0.046 0.000 0.990 173 N HN 0.659 nan 8.380 nan 0.000 0.430 174 D N 0.082 120.445 120.400 -0.061 0.000 2.371 174 D HA -0.104 4.535 4.640 -0.001 0.000 0.221 174 D C 1.668 177.951 176.300 -0.027 0.000 0.986 174 D CA 0.291 54.266 54.000 -0.040 0.000 0.899 174 D CB -0.213 40.559 40.800 -0.046 0.000 0.902 174 D HN 0.322 nan 8.370 nan 0.000 0.530 175 L N -0.091 121.122 121.223 -0.018 0.000 2.341 175 L HA -0.003 4.337 4.340 -0.001 0.000 0.214 175 L C 0.776 177.628 176.870 -0.030 0.000 1.115 175 L CA 0.001 54.832 54.840 -0.014 0.000 0.820 175 L CB -0.480 41.589 42.059 0.017 0.000 0.944 175 L HN -0.038 nan 8.230 nan 0.000 0.452 176 N N 1.245 119.931 118.700 -0.023 0.000 2.740 176 N HA -0.180 4.560 4.740 -0.001 0.000 0.248 176 N C -0.299 175.179 175.510 -0.054 0.000 1.062 176 N CA 0.366 53.402 53.050 -0.023 0.000 0.704 176 N CB -0.523 37.954 38.487 -0.016 0.000 0.968 176 N HN 0.070 nan 8.380 nan 0.000 0.547 177 I N 1.275 121.771 120.570 -0.123 0.000 2.452 177 I HA 0.003 4.173 4.170 -0.001 0.000 0.287 177 I C 1.426 177.448 176.117 -0.158 0.000 1.079 177 I CA 0.638 61.787 61.300 -0.252 0.000 1.387 177 I CB 1.251 38.824 38.000 -0.713 0.000 1.404 177 I HN 0.161 nan 8.210 nan 0.000 0.522 178 Q N 4.323 124.064 119.800 -0.098 0.000 2.103 178 Q HA 0.104 4.444 4.340 -0.001 0.000 0.219 178 Q C 0.350 176.320 176.000 -0.050 0.000 0.784 178 Q CA 0.090 55.876 55.803 -0.028 0.000 1.014 178 Q CB 0.422 29.163 28.738 0.004 0.000 1.183 178 Q HN 0.779 nan 8.270 nan 0.000 0.469 179 N N -0.632 118.002 118.700 -0.110 0.000 2.291 179 N HA 0.055 4.795 4.740 -0.001 0.000 0.244 179 N C -0.358 175.054 175.510 -0.164 0.000 1.216 179 N CA -0.430 52.535 53.050 -0.142 0.000 0.879 179 N CB -0.274 38.080 38.487 -0.221 0.000 1.167 179 N HN -0.054 nan 8.380 nan 0.000 0.515 180 F N 3.141 122.915 119.950 -0.293 0.000 2.471 180 F HA 0.281 4.807 4.527 -0.001 0.000 0.353 180 F C 0.199 175.838 175.800 -0.268 0.000 1.113 180 F CA -0.227 57.580 58.000 -0.321 0.000 1.262 180 F CB 0.759 39.500 39.000 -0.432 0.000 1.146 180 F HN 0.234 nan 8.300 nan 0.000 0.578 181 Q N 4.677 123.650 119.800 -1.378 0.000 2.340 181 Q HA 0.401 4.741 4.340 -0.001 0.000 0.276 181 Q C -1.827 173.511 176.000 -1.102 0.000 1.048 181 Q CA -0.933 54.310 55.803 -0.933 0.000 0.832 181 Q CB 1.651 30.152 28.738 -0.395 0.000 1.373 181 Q HN 0.517 nan 8.270 nan 0.000 0.409 182 F N 2.641 122.325 119.950 -0.444 0.000 2.459 182 F HA 0.314 4.841 4.527 -0.000 0.000 0.346 182 F C -1.589 174.114 175.800 -0.163 0.000 1.128 182 F CA -1.470 56.389 58.000 -0.236 0.000 1.268 182 F CB 0.317 39.290 39.000 -0.045 0.000 1.161 182 F HN 0.433 nan 8.300 nan 0.000 0.583 183 P HA 0.014 nan 4.420 nan 0.000 0.269 183 P C -0.929 176.479 177.300 0.181 0.000 1.215 183 P CA -0.347 62.796 63.100 0.073 0.000 0.780 183 P CB 0.617 32.348 31.700 0.051 0.000 0.898 184 K N 2.236 122.704 120.400 0.113 0.000 2.174 184 K HA 0.400 4.719 4.320 -0.001 0.000 0.275 184 K C -2.137 174.470 176.600 0.012 0.000 1.015 184 K CA -1.831 54.498 56.287 0.070 0.000 0.933 184 K CB -0.451 32.060 32.500 0.019 0.000 1.025 184 K HN 0.347 nan 8.250 nan 0.000 0.463 185 P HA 0.208 nan 4.420 nan 0.000 0.272 185 P C -0.745 176.416 177.300 -0.233 0.000 1.223 185 P CA -0.238 62.569 63.100 -0.489 0.000 0.784 185 P CB 0.318 31.790 31.700 -0.380 0.000 0.923 186 F N -2.247 117.474 119.950 -0.383 0.000 2.650 186 F HA 0.578 5.105 4.527 -0.000 0.000 0.320 186 F C -0.101 175.579 175.800 -0.199 0.000 1.091 186 F CA -1.706 56.150 58.000 -0.239 0.000 0.962 186 F CB 0.953 39.828 39.000 -0.208 0.000 1.363 186 F HN 0.164 nan 8.300 nan 0.000 0.482 187 E N 1.215 121.502 120.200 0.146 0.000 2.384 187 E HA 0.232 4.581 4.350 -0.001 0.000 0.266 187 E C -1.141 175.499 176.600 0.067 0.000 1.012 187 E CA -0.580 55.854 56.400 0.057 0.000 0.901 187 E CB 0.971 30.710 29.700 0.065 0.000 0.967 187 E HN 0.643 nan 8.360 nan 0.000 0.435 188 L N 5.024 126.223 121.223 -0.040 0.000 2.331 188 L HA 0.165 4.505 4.340 -0.001 0.000 0.278 188 L C 0.094 176.901 176.870 -0.105 0.000 1.106 188 L CA 0.381 55.147 54.840 -0.125 0.000 0.824 188 L CB 0.676 42.586 42.059 -0.248 0.000 1.142 188 L HN 0.536 nan 8.230 nan 0.000 0.443 189 N N 2.240 120.859 118.700 -0.135 0.000 2.160 189 N HA 0.162 4.901 4.740 -0.001 0.000 0.226 189 N C -0.773 174.661 175.510 -0.126 0.000 1.256 189 N CA 0.043 53.074 53.050 -0.032 0.000 0.890 189 N CB 0.804 39.324 38.487 0.055 0.000 1.116 189 N HN 0.603 nan 8.380 nan 0.000 0.517 190 T N 0.567 114.852 114.554 -0.448 0.000 2.841 190 T HA 0.584 4.934 4.350 -0.001 0.000 0.283 190 T C -0.651 173.600 174.700 -0.748 0.000 1.000 190 T CA -0.294 61.606 62.100 -0.333 0.000 0.977 190 T CB 1.365 70.132 68.868 -0.169 0.000 0.979 190 T HN -0.153 nan 8.240 nan 0.000 0.446 191 F N 0.137 120.082 119.950 -0.008 0.000 2.618 191 F HA 0.449 4.976 4.527 -0.000 0.000 0.332 191 F C 1.551 177.329 175.800 -0.036 0.000 1.061 191 F CA -1.232 56.758 58.000 -0.016 0.000 0.974 191 F CB 0.665 39.660 39.000 -0.008 0.000 1.310 191 F HN 0.277 nan 8.300 nan 0.000 0.491 192 V N 1.181 121.166 119.914 0.118 0.000 2.317 192 V HA -0.358 3.762 4.120 -0.001 0.000 0.251 192 V C 2.258 178.343 176.094 -0.016 0.000 1.065 192 V CA 2.603 64.894 62.300 -0.016 0.000 1.049 192 V CB -0.994 30.778 31.823 -0.085 0.000 0.651 192 V HN 0.827 nan 8.190 nan 0.000 0.450 193 K N 0.203 120.632 120.400 0.048 0.000 2.211 193 K HA -0.216 4.104 4.320 -0.001 0.000 0.204 193 K C 1.304 177.919 176.600 0.024 0.000 1.047 193 K CA 2.056 58.360 56.287 0.029 0.000 0.935 193 K CB -0.394 32.133 32.500 0.045 0.000 0.728 193 K HN 0.426 nan 8.250 nan 0.000 0.452 194 D N 0.650 121.077 120.400 0.045 0.000 2.349 194 D HA 0.035 4.674 4.640 -0.001 0.000 0.224 194 D C 1.360 177.659 176.300 -0.002 0.000 1.029 194 D CA 0.621 54.639 54.000 0.030 0.000 0.879 194 D CB 0.319 41.150 40.800 0.052 0.000 0.906 194 D HN 0.322 nan 8.370 nan 0.000 0.528 195 L N 0.048 121.257 121.223 -0.023 0.000 2.731 195 L HA 0.216 4.556 4.340 -0.001 0.000 0.240 195 L C 0.750 177.589 176.870 -0.051 0.000 1.120 195 L CA -0.029 54.787 54.840 -0.040 0.000 0.913 195 L CB 0.556 42.581 42.059 -0.057 0.000 1.213 195 L HN -0.171 nan 8.230 nan 0.000 0.515 196 L N 0.948 122.140 121.223 -0.051 0.000 2.452 196 L HA 0.170 4.510 4.340 -0.001 0.000 0.267 196 L C 0.129 176.969 176.870 -0.050 0.000 1.188 196 L CA -0.137 54.670 54.840 -0.056 0.000 0.821 196 L CB 0.616 42.643 42.059 -0.052 0.000 1.102 196 L HN 0.035 nan 8.230 nan 0.000 0.470 197 L N 1.887 123.072 121.223 -0.064 0.000 2.454 197 L HA 0.378 4.718 4.340 -0.001 0.000 0.256 197 L C -1.941 174.897 176.870 -0.054 0.000 1.136 197 L CA -1.769 53.025 54.840 -0.077 0.000 0.804 197 L CB 0.497 42.469 42.059 -0.145 0.000 1.181 197 L HN 0.387 nan 8.230 nan 0.000 0.469 198 P HA 0.060 nan 4.420 nan 0.000 0.269 198 P C -0.487 176.801 177.300 -0.019 0.000 1.209 198 P CA -0.189 62.895 63.100 -0.026 0.000 0.776 198 P CB 0.507 32.194 31.700 -0.022 0.000 0.876 199 D N 0.066 120.463 120.400 -0.005 0.000 2.158 199 D HA -0.201 4.439 4.640 -0.001 0.000 0.197 199 D C 1.865 178.175 176.300 0.017 0.000 0.995 199 D CA 2.015 56.019 54.000 0.007 0.000 0.846 199 D CB -0.349 40.458 40.800 0.012 0.000 0.941 199 D HN 0.387 nan 8.370 nan 0.000 0.456 200 S N 0.409 116.118 115.700 0.015 0.000 2.383 200 S HA -0.208 4.262 4.470 -0.001 0.000 0.229 200 S C 1.705 176.330 174.600 0.043 0.000 1.030 200 S CA 0.951 59.167 58.200 0.027 0.000 1.002 200 S CB -0.396 62.814 63.200 0.017 0.000 0.829 200 S HN 0.305 nan 8.310 nan 0.000 0.467 201 E N 0.795 121.007 120.200 0.022 0.000 2.482 201 E HA 0.046 4.396 4.350 -0.001 0.000 0.196 201 E C 1.158 177.815 176.600 0.095 0.000 1.047 201 E CA 0.804 57.223 56.400 0.032 0.000 0.869 201 E CB 0.192 29.860 29.700 -0.052 0.000 0.836 201 E HN 0.704 nan 8.360 nan 0.000 0.520 202 V N -3.081 116.869 119.914 0.060 0.000 3.159 202 V HA 0.211 4.331 4.120 -0.001 0.000 0.333 202 V C 1.220 177.306 176.094 -0.013 0.000 1.424 202 V CA -0.282 62.025 62.300 0.012 0.000 1.125 202 V CB 0.325 32.135 31.823 -0.021 0.000 1.075 202 V HN -0.020 nan 8.190 nan 0.000 0.482 203 E N 1.932 122.190 120.200 0.097 0.000 2.070 203 E HA -0.271 4.079 4.350 -0.001 0.000 0.197 203 E C 2.006 178.665 176.600 0.099 0.000 1.004 203 E CA 2.042 58.500 56.400 0.096 0.000 0.805 203 E CB -0.277 29.494 29.700 0.119 0.000 0.744 203 E HN 0.992 nan 8.360 nan 0.000 0.451 204 H N -0.009 119.104 119.070 0.072 0.000 2.560 204 H HA -0.058 4.498 4.556 -0.001 0.000 0.283 204 H C 1.604 176.985 175.328 0.089 0.000 1.028 204 H CA 0.703 56.794 56.048 0.073 0.000 1.221 204 H CB -0.274 29.530 29.762 0.071 0.000 1.363 204 H HN 0.219 nan 8.280 nan 0.000 0.594 205 L N 1.036 122.108 121.223 -0.251 0.000 2.607 205 L HA 0.156 4.495 4.340 -0.001 0.000 0.228 205 L C 0.336 177.224 176.870 0.030 0.000 1.123 205 L CA -0.281 54.495 54.840 -0.108 0.000 0.890 205 L CB 0.561 42.550 42.059 -0.116 0.000 1.103 205 L HN -0.040 nan 8.230 nan 0.000 0.468 206 V N 1.646 121.583 119.914 0.038 0.000 2.572 206 V HA 0.074 4.194 4.120 -0.001 0.000 0.291 206 V C 0.199 176.338 176.094 0.074 0.000 1.039 206 V CA 0.331 62.677 62.300 0.077 0.000 1.055 206 V CB 1.310 33.170 31.823 0.063 0.000 0.969 206 V HN 0.081 nan 8.190 nan 0.000 0.482 207 I N 4.033 124.666 120.570 0.104 0.000 2.418 207 I HA 0.358 4.528 4.170 -0.001 0.000 0.287 207 I C -0.562 175.592 176.117 0.061 0.000 1.008 207 I CA -0.287 61.037 61.300 0.041 0.000 1.104 207 I CB 1.861 39.819 38.000 -0.070 0.000 1.264 207 I HN 0.565 nan 8.210 nan 0.000 0.438 208 D N 7.811 128.227 120.400 0.026 0.000 2.441 208 D HA 0.361 5.001 4.640 -0.001 0.000 0.231 208 D C -0.551 175.754 176.300 0.007 0.000 1.073 208 D CA -0.339 53.678 54.000 0.030 0.000 0.850 208 D CB 1.135 41.950 40.800 0.025 0.000 1.062 208 D HN 0.419 nan 8.370 nan 0.000 0.524 209 R N 2.615 123.122 120.500 0.012 0.000 2.778 209 R HA 0.345 4.685 4.340 -0.001 0.000 0.277 209 R C 0.938 177.242 176.300 0.005 0.000 0.977 209 R CA -0.707 55.391 56.100 -0.005 0.000 0.950 209 R CB 1.917 32.204 30.300 -0.023 0.000 1.165 209 R HN 0.179 nan 8.270 nan 0.000 0.474 210 K N 0.666 121.065 120.400 -0.002 0.000 2.404 210 K HA -0.015 4.305 4.320 -0.001 0.000 0.194 210 K C -0.101 176.499 176.600 0.000 0.000 1.023 210 K CA 0.513 56.800 56.287 0.000 0.000 1.094 210 K CB 0.402 32.901 32.500 -0.002 0.000 0.841 210 K HN 0.503 nan 8.250 nan 0.000 0.523 211 D N 0.425 120.824 120.400 -0.000 0.000 2.388 211 D HA -0.009 4.631 4.640 -0.001 0.000 0.221 211 D C 0.152 176.455 176.300 0.005 0.000 1.133 211 D CA -0.426 53.574 54.000 -0.001 0.000 0.831 211 D CB -0.226 40.571 40.800 -0.005 0.000 0.962 211 D HN -0.053 nan 8.370 nan 0.000 0.502 212 L N 1.154 122.384 121.223 0.011 0.000 2.462 212 L HA 0.220 4.559 4.340 -0.001 0.000 0.272 212 L C -0.728 176.142 176.870 0.001 0.000 1.166 212 L CA 0.021 54.870 54.840 0.016 0.000 0.880 212 L CB 0.960 43.034 42.059 0.026 0.000 1.142 212 L HN -0.065 nan 8.230 nan 0.000 0.473 213 V N 6.862 126.771 119.914 -0.008 0.000 2.398 213 V HA 0.314 4.434 4.120 -0.001 0.000 0.282 213 V C 0.112 176.188 176.094 -0.031 0.000 1.014 213 V CA -0.773 61.517 62.300 -0.017 0.000 0.838 213 V CB 1.173 32.986 31.823 -0.018 0.000 1.018 213 V HN 0.717 nan 8.190 nan 0.000 0.432 214 M N 3.524 123.106 119.600 -0.030 0.000 2.239 214 M HA 0.244 4.724 4.480 -0.001 0.000 0.348 214 M C 1.048 177.324 176.300 -0.041 0.000 1.239 214 M CA 0.431 55.707 55.300 -0.041 0.000 1.114 214 M CB 0.825 33.406 32.600 -0.032 0.000 1.641 214 M HN 0.796 nan 8.290 nan 0.000 0.453 215 T N -1.599 112.924 114.554 -0.052 0.000 3.058 215 T HA 0.339 4.688 4.350 -0.001 0.000 0.278 215 T C 0.271 174.945 174.700 -0.043 0.000 0.974 215 T CA -0.392 61.680 62.100 -0.046 0.000 0.893 215 T CB 0.355 69.191 68.868 -0.052 0.000 1.138 215 T HN 0.596 nan 8.240 nan 0.000 0.529 216 N N 0.742 119.414 118.700 -0.046 0.000 2.598 216 N HA 0.283 5.023 4.740 -0.001 0.000 0.263 216 N C -1.609 173.880 175.510 -0.034 0.000 1.254 216 N CA -0.444 52.583 53.050 -0.039 0.000 0.863 216 N CB 2.556 41.016 38.487 -0.044 0.000 1.586 216 N HN 0.248 nan 8.380 nan 0.000 0.491 217 Q N 0.469 120.253 119.800 -0.026 0.000 2.221 217 Q HA 0.234 4.573 4.340 -0.001 0.000 0.242 217 Q C -0.397 175.591 176.000 -0.021 0.000 0.940 217 Q CA -0.556 55.234 55.803 -0.022 0.000 0.896 217 Q CB 1.307 30.034 28.738 -0.018 0.000 1.226 217 Q HN 0.422 nan 8.270 nan 0.000 0.463 218 E N 1.495 121.684 120.200 -0.018 0.000 2.437 218 E HA 0.040 4.390 4.350 -0.001 0.000 0.263 218 E C -0.838 175.753 176.600 -0.016 0.000 1.030 218 E CA 0.036 56.428 56.400 -0.014 0.000 0.934 218 E CB 0.333 30.027 29.700 -0.010 0.000 0.943 218 E HN 0.411 nan 8.360 nan 0.000 0.444 219 I N 0.543 121.103 120.570 -0.017 0.000 2.677 219 I HA 0.343 4.512 4.170 -0.001 0.000 0.305 219 I C 0.350 176.447 176.117 -0.034 0.000 0.988 219 I CA -0.703 60.582 61.300 -0.025 0.000 1.260 219 I CB 1.535 39.519 38.000 -0.027 0.000 1.410 219 I HN 0.463 nan 8.210 nan 0.000 0.523 220 E N 1.565 121.742 120.200 -0.039 0.000 2.452 220 E HA 0.188 4.538 4.350 -0.001 0.000 0.197 220 E C -0.297 176.264 176.600 -0.064 0.000 1.022 220 E CA 0.163 56.537 56.400 -0.044 0.000 0.890 220 E CB 0.052 29.731 29.700 -0.034 0.000 0.918 220 E HN 0.721 nan 8.360 nan 0.000 0.496 221 Q N 0.450 120.200 119.800 -0.083 0.000 2.389 221 Q HA 0.401 4.741 4.340 -0.001 0.000 0.277 221 Q C -0.797 175.090 176.000 -0.187 0.000 1.082 221 Q CA -0.794 54.936 55.803 -0.122 0.000 0.810 221 Q CB 2.177 30.858 28.738 -0.095 0.000 1.374 221 Q HN 0.212 nan 8.270 nan 0.000 0.422 222 T N -0.729 113.629 114.554 -0.325 0.000 2.856 222 T HA 0.467 4.817 4.350 -0.001 0.000 0.306 222 T C -0.015 174.420 174.700 -0.440 0.000 1.062 222 T CA -0.278 61.464 62.100 -0.598 0.000 1.083 222 T CB 0.684 68.769 68.868 -1.305 0.000 0.984 222 T HN 0.656 nan 8.240 nan 0.000 0.542 223 T N -0.135 114.220 114.554 -0.333 0.000 2.942 223 T HA 0.465 4.815 4.350 -0.001 0.000 0.327 223 T C -3.086 171.768 174.700 0.257 0.000 1.360 223 T CA -1.362 60.734 62.100 -0.006 0.000 1.055 223 T CB 1.978 70.848 68.868 0.003 0.000 1.261 223 T HN 0.510 nan 8.240 nan 0.000 0.485 224 P HA 0.265 nan 4.420 nan 0.000 0.220 224 P C -0.792 176.571 177.300 0.106 0.000 1.806 224 P CA -0.268 62.960 63.100 0.212 0.000 0.976 224 P CB -0.675 31.102 31.700 0.128 0.000 1.952 225 K N -1.306 119.161 120.400 0.112 0.000 2.607 225 K HA 0.458 4.778 4.320 -0.001 0.000 0.287 225 K C -0.765 175.884 176.600 0.082 0.000 0.996 225 K CA -0.886 55.444 56.287 0.071 0.000 0.876 225 K CB 0.227 32.761 32.500 0.056 0.000 1.496 225 K HN -0.084 nan 8.250 nan 0.000 0.415 226 T N -0.926 113.666 114.554 0.064 0.000 2.794 226 T HA 0.396 4.746 4.350 -0.001 0.000 0.296 226 T C -0.074 174.725 174.700 0.166 0.000 0.949 226 T CA -0.639 61.513 62.100 0.086 0.000 1.101 226 T CB 0.686 69.546 68.868 -0.013 0.000 0.905 226 T HN 0.316 nan 8.240 nan 0.000 0.516 227 V N 4.569 124.617 119.914 0.224 0.000 2.326 227 V HA 0.409 4.529 4.120 -0.001 0.000 0.281 227 V C 0.584 176.773 176.094 0.158 0.000 1.015 227 V CA -0.956 61.441 62.300 0.160 0.000 0.823 227 V CB 0.926 32.805 31.823 0.092 0.000 1.009 227 V HN 0.904 nan 8.190 nan 0.000 0.436 228 R N 3.633 124.155 120.500 0.036 0.000 2.347 228 R HA 0.406 4.745 4.340 -0.001 0.000 0.304 228 R C 0.317 176.493 176.300 -0.206 0.000 1.072 228 R CA -0.178 55.744 56.100 -0.296 0.000 0.980 228 R CB 0.769 30.870 30.300 -0.332 0.000 0.986 228 R HN 0.741 nan 8.270 nan 0.000 0.448 229 L N 2.722 123.792 121.223 -0.255 0.000 2.537 229 L HA 0.361 4.701 4.340 -0.001 0.000 0.224 229 L C 1.072 177.851 176.870 -0.153 0.000 1.065 229 L CA 0.342 55.089 54.840 -0.155 0.000 0.860 229 L CB 0.639 42.628 42.059 -0.116 0.000 1.086 229 L HN 0.832 nan 8.230 nan 0.000 0.482 230 G N -0.482 108.191 108.800 -0.211 0.000 2.488 230 G HA2 0.594 4.554 3.960 -0.001 0.000 0.301 230 G HA3 0.594 4.554 3.960 -0.001 0.000 0.301 230 G C -1.899 172.904 174.900 -0.161 0.000 1.339 230 G CA -0.367 44.643 45.100 -0.151 0.000 0.803 230 G HN -0.143 nan 8.290 nan 0.000 0.482 231 I N -0.553 119.965 120.570 -0.088 0.000 3.006 231 I HA 0.606 4.776 4.170 -0.001 0.000 0.306 231 I C -0.484 175.633 176.117 -0.001 0.000 1.250 231 I CA -1.200 60.069 61.300 -0.052 0.000 0.996 231 I CB 2.707 40.675 38.000 -0.054 0.000 1.261 231 I HN 0.642 nan 8.210 nan 0.000 0.442 232 V N 1.062 120.995 119.914 0.031 0.000 3.074 232 V HA 1.006 5.126 4.120 -0.001 0.000 0.314 232 V C 0.427 176.530 176.094 0.016 0.000 1.117 232 V CA 0.298 62.618 62.300 0.034 0.000 1.014 232 V CB 0.885 32.744 31.823 0.060 0.000 1.057 232 V HN 1.156 nan 8.190 nan 0.000 0.438 233 G N 2.253 111.055 108.800 0.003 0.000 2.611 233 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.301 233 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.301 233 G C 0.451 175.350 174.900 -0.001 0.000 1.233 233 G CA 0.817 45.915 45.100 -0.003 0.000 0.993 233 G HN 1.073 nan 8.290 nan 0.000 0.553 234 K N 1.732 122.133 120.400 0.001 0.000 2.387 234 K HA 0.405 4.725 4.320 -0.001 0.000 0.198 234 K C 1.487 178.088 176.600 0.001 0.000 1.022 234 K CA 0.700 56.987 56.287 0.000 0.000 1.128 234 K CB 0.276 32.776 32.500 0.001 0.000 0.853 234 K HN 1.887 nan 8.250 nan 0.000 0.523 235 G N 1.548 110.351 108.800 0.004 0.000 2.198 235 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.257 235 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.257 235 G C 0.361 175.268 174.900 0.013 0.000 1.042 235 G CA -0.007 45.094 45.100 0.002 0.000 0.791 235 G HN 0.480 nan 8.290 nan 0.000 0.502 236 G N -1.308 107.504 108.800 0.021 0.000 2.510 236 G HA2 0.547 4.507 3.960 -0.001 0.000 0.280 236 G HA3 0.547 4.507 3.960 -0.001 0.000 0.280 236 G C 0.280 175.206 174.900 0.044 0.000 1.386 236 G CA -0.468 44.648 45.100 0.028 0.000 1.047 236 G HN 0.551 nan 8.290 nan 0.000 0.527 237 Q N -0.532 119.295 119.800 0.045 0.000 2.263 237 Q HA 0.337 4.677 4.340 -0.001 0.000 0.289 237 Q C 1.185 177.226 176.000 0.067 0.000 1.061 237 Q CA 1.215 57.053 55.803 0.057 0.000 0.927 237 Q CB 0.622 29.388 28.738 0.048 0.000 1.154 237 Q HN 1.139 nan 8.270 nan 0.000 0.378 238 G N 2.794 111.650 108.800 0.094 0.000 2.176 238 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.253 238 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.253 238 G C 0.256 175.274 174.900 0.197 0.000 0.979 238 G CA 0.302 45.480 45.100 0.131 0.000 0.641 238 G HN 0.717 nan 8.290 nan 0.000 0.530 239 E N -0.410 119.880 120.200 0.150 0.000 2.693 239 E HA 0.209 4.558 4.350 -0.001 0.000 0.214 239 E C 0.704 177.366 176.600 0.104 0.000 0.990 239 E CA -0.382 56.116 56.400 0.164 0.000 1.047 239 E CB 0.691 30.436 29.700 0.074 0.000 1.039 239 E HN 0.477 nan 8.360 nan 0.000 0.475 240 R N 0.955 121.484 120.500 0.049 0.000 2.460 240 R HA 0.569 4.908 4.340 -0.001 0.000 0.303 240 R C -0.465 175.639 176.300 -0.325 0.000 0.968 240 R CA -0.509 55.508 56.100 -0.138 0.000 0.889 240 R CB 1.812 32.060 30.300 -0.086 0.000 1.123 240 R HN -0.050 nan 8.270 nan 0.000 0.455 241 I N 2.882 123.134 120.570 -0.531 0.000 2.406 241 I HA 0.360 4.530 4.170 -0.001 0.000 0.290 241 I C -0.871 174.810 176.117 -0.727 0.000 0.999 241 I CA -0.700 60.257 61.300 -0.572 0.000 1.124 241 I CB 1.008 38.785 38.000 -0.372 0.000 1.289 241 I HN 0.444 nan 8.210 nan 0.000 0.441 242 Y N 2.772 122.805 120.300 -0.445 0.000 2.598 242 Y HA 0.486 5.035 4.550 -0.000 0.000 0.340 242 Y C 0.511 176.357 175.900 -0.091 0.000 1.038 242 Y CA -0.895 57.043 58.100 -0.269 0.000 1.100 242 Y CB 1.766 40.048 38.460 -0.296 0.000 1.281 242 Y HN 0.429 nan 8.280 nan 0.000 0.488 243 S N -0.244 115.567 115.700 0.185 0.000 2.562 243 S HA 0.153 4.623 4.470 -0.001 0.000 0.275 243 S C 0.905 175.654 174.600 0.250 0.000 1.281 243 S CA -0.124 58.177 58.200 0.167 0.000 1.045 243 S CB 0.431 63.687 63.200 0.093 0.000 0.962 243 S HN 0.813 nan 8.310 nan 0.000 0.503 244 T N 2.198 116.867 114.554 0.191 0.000 3.148 244 T HA 0.162 4.512 4.350 -0.001 0.000 0.253 244 T C 1.389 176.148 174.700 0.098 0.000 1.134 244 T CA 0.206 62.385 62.100 0.133 0.000 1.051 244 T CB -0.129 68.780 68.868 0.067 0.000 0.959 244 T HN 0.497 nan 8.240 nan 0.000 0.525 245 R N 0.821 121.364 120.500 0.071 0.000 2.300 245 R HA 0.435 4.774 4.340 -0.001 0.000 0.199 245 R C 1.309 177.614 176.300 0.008 0.000 0.920 245 R CA 0.232 56.327 56.100 -0.008 0.000 1.046 245 R CB -0.201 30.065 30.300 -0.057 0.000 0.984 245 R HN 0.566 nan 8.270 nan 0.000 0.493 246 G N -0.524 108.354 108.800 0.130 0.000 3.039 246 G HA2 0.441 4.401 3.960 -0.001 0.000 0.159 246 G HA3 0.441 4.401 3.960 -0.001 0.000 0.159 246 G C -0.331 174.726 174.900 0.261 0.000 1.284 246 G CA -0.436 44.780 45.100 0.193 0.000 0.996 246 G HN 0.200 nan 8.290 nan 0.000 0.592 247 I N -2.320 118.357 120.570 0.178 0.000 2.982 247 I HA 0.837 5.007 4.170 -0.001 0.000 0.312 247 I C 0.173 176.331 176.117 0.067 0.000 1.041 247 I CA -1.325 60.036 61.300 0.102 0.000 1.053 247 I CB 2.105 40.134 38.000 0.047 0.000 1.248 247 I HN 0.564 nan 8.210 nan 0.000 0.471 248 A N 3.817 126.651 122.820 0.023 0.000 2.340 248 A HA 0.586 4.906 4.320 -0.001 0.000 0.268 248 A C 0.128 177.679 177.584 -0.055 0.000 1.100 248 A CA -0.730 51.327 52.037 0.033 0.000 0.803 248 A CB 0.161 19.156 19.000 -0.008 0.000 1.043 248 A HN 0.747 nan 8.150 nan 0.000 0.488 249 I N -0.279 120.205 120.570 -0.144 0.000 2.529 249 I HA 0.280 4.450 4.170 -0.001 0.000 0.284 249 I C 0.420 176.493 176.117 -0.074 0.000 1.082 249 I CA -0.322 60.857 61.300 -0.203 0.000 1.406 249 I CB 0.085 37.872 38.000 -0.356 0.000 1.405 249 I HN 0.545 nan 8.210 nan 0.000 0.548 250 T N 6.774 121.304 114.554 -0.039 0.000 2.657 250 T HA -0.028 4.322 4.350 -0.001 0.000 0.245 250 T C 0.108 174.813 174.700 0.009 0.000 1.021 250 T CA 0.016 62.112 62.100 -0.006 0.000 1.155 250 T CB -0.333 68.534 68.868 -0.002 0.000 1.022 250 T HN 0.269 nan 8.240 nan 0.000 0.477 251 L N 4.461 125.701 121.223 0.028 0.000 2.416 251 L HA 0.353 4.693 4.340 -0.001 0.000 0.272 251 L C 0.835 177.735 176.870 0.050 0.000 1.161 251 L CA 0.468 55.337 54.840 0.048 0.000 0.845 251 L CB 0.861 42.964 42.059 0.074 0.000 1.119 251 L HN 0.884 nan 8.230 nan 0.000 0.464 252 S N 1.463 117.192 115.700 0.048 0.000 2.677 252 S HA 0.825 5.295 4.470 -0.001 0.000 0.304 252 S C 0.420 175.041 174.600 0.034 0.000 1.108 252 S CA -0.182 58.048 58.200 0.051 0.000 0.944 252 S CB 1.693 64.928 63.200 0.059 0.000 1.127 252 S HN 0.607 nan 8.310 nan 0.000 0.511 253 A N -0.124 122.707 122.820 0.018 0.000 1.956 253 A HA 0.316 4.635 4.320 -0.001 0.000 0.212 253 A C 0.805 178.217 177.584 -0.287 0.000 1.188 253 A CA 0.323 52.275 52.037 -0.142 0.000 0.675 253 A CB -0.595 18.273 19.000 -0.221 0.000 0.845 253 A HN 0.838 nan 8.150 nan 0.000 0.455 254 Y N -0.006 120.315 120.300 0.036 0.000 2.612 254 Y HA 0.376 4.926 4.550 -0.001 0.000 0.250 254 Y C 1.511 177.423 175.900 0.020 0.000 1.175 254 Y CA -0.708 57.409 58.100 0.028 0.000 1.205 254 Y CB 0.003 38.479 38.460 0.027 0.000 1.201 254 Y HN 0.270 nan 8.280 nan 0.000 0.532 255 G N 0.351 109.223 108.800 0.120 0.000 2.614 255 G HA2 0.392 4.352 3.960 -0.001 0.000 0.239 255 G HA3 0.392 4.352 3.960 -0.001 0.000 0.239 255 G C 0.460 175.392 174.900 0.053 0.000 1.240 255 G CA 0.391 45.539 45.100 0.079 0.000 0.842 255 G HN 0.366 nan 8.290 nan 0.000 0.584 256 G N -1.674 107.152 108.800 0.044 0.000 3.209 256 G HA2 0.856 4.816 3.960 -0.001 0.000 0.236 256 G HA3 0.856 4.816 3.960 -0.001 0.000 0.236 256 G C 0.185 175.098 174.900 0.021 0.000 1.329 256 G CA 0.030 45.147 45.100 0.028 0.000 1.015 256 G HN 2.071 nan 8.290 nan 0.000 0.571 257 G N -1.692 107.113 108.800 0.007 0.000 2.699 257 G HA2 0.093 4.053 3.960 -0.001 0.000 0.686 257 G HA3 0.093 4.053 3.960 -0.001 0.000 0.686 257 G C 0.598 175.473 174.900 -0.041 0.000 1.301 257 G CA 0.177 45.277 45.100 -0.000 0.000 0.816 257 G HN 1.387 nan 8.290 nan 0.000 0.595 258 I N -0.236 120.270 120.570 -0.106 0.000 2.335 258 I HA 0.119 4.288 4.170 -0.001 0.000 0.251 258 I C 1.500 177.418 176.117 -0.331 0.000 1.129 258 I CA 1.264 62.410 61.300 -0.257 0.000 1.402 258 I CB -0.261 37.504 38.000 -0.392 0.000 1.069 258 I HN 0.397 nan 8.210 nan 0.000 0.424 259 F N 1.530 121.460 119.950 -0.033 0.000 2.987 259 F HA 0.529 5.056 4.527 -0.000 0.000 0.302 259 F C 1.023 176.783 175.800 -0.066 0.000 1.221 259 F CA -0.616 57.358 58.000 -0.043 0.000 1.307 259 F CB -1.011 37.971 39.000 -0.032 0.000 1.108 259 F HN -0.056 nan 8.300 nan 0.000 0.521 260 A N 0.823 123.664 122.820 0.034 0.000 2.565 260 A HA 0.190 4.509 4.320 -0.001 0.000 0.237 260 A C 1.384 178.911 177.584 -0.094 0.000 1.053 260 A CA 0.307 52.331 52.037 -0.022 0.000 0.755 260 A CB -0.008 18.965 19.000 -0.045 0.000 0.980 260 A HN 0.808 nan 8.150 nan 0.000 0.506 261 K N -0.532 119.840 120.400 -0.047 0.000 3.507 261 K HA -0.284 4.035 4.320 -0.001 0.000 0.287 261 K C 1.260 177.836 176.600 -0.041 0.000 0.922 261 K CA 2.376 58.629 56.287 -0.056 0.000 1.216 261 K CB -1.953 30.488 32.500 -0.098 0.000 1.428 261 K HN 1.103 nan 8.250 nan 0.000 0.453 262 T N -2.511 112.012 114.554 -0.052 0.000 2.999 262 T HA 0.411 4.761 4.350 -0.001 0.000 0.247 262 T C 0.893 175.655 174.700 0.103 0.000 1.012 262 T CA 1.010 63.129 62.100 0.031 0.000 1.048 262 T CB 1.014 69.898 68.868 0.028 0.000 1.020 262 T HN 1.015 nan 8.240 nan 0.000 0.478 263 G N -0.116 108.726 108.800 0.070 0.000 2.699 263 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 -0.125 174.652 174.900 -0.204 0.000 1.301 263 G CA -0.536 44.553 45.100 -0.018 0.000 0.816 263 G HN 0.975 nan 8.290 nan 0.000 0.595 264 G N -0.848 107.552 108.800 -0.667 0.000 2.410 264 G HA2 0.777 4.736 3.960 -0.001 0.000 0.330 264 G HA3 0.777 4.736 3.960 -0.001 0.000 0.330 264 G C -1.151 173.171 174.900 -0.963 0.000 1.142 264 G CA -0.645 43.740 45.100 -1.192 0.000 0.902 264 G HN 0.836 nan 8.290 nan 0.000 0.491 265 Y N -0.386 119.717 120.300 -0.329 0.000 2.524 265 Y HA 0.392 4.942 4.550 -0.000 0.000 0.347 265 Y C -0.034 175.800 175.900 -0.109 0.000 1.005 265 Y CA -0.917 57.102 58.100 -0.136 0.000 1.025 265 Y CB 2.545 40.970 38.460 -0.057 0.000 1.275 265 Y HN 0.356 nan 8.280 nan 0.000 0.460 266 L N 4.046 125.307 121.223 0.062 0.000 2.295 266 L HA 0.488 4.828 4.340 -0.001 0.000 0.288 266 L C -1.290 175.619 176.870 0.065 0.000 1.079 266 L CA -0.509 54.353 54.840 0.035 0.000 0.830 266 L CB 0.038 42.102 42.059 0.009 0.000 1.200 266 L HN 0.448 nan 8.230 nan 0.000 0.438 267 V N 4.857 124.806 119.914 0.057 0.000 2.409 267 V HA 0.284 4.404 4.120 -0.001 0.000 0.291 267 V C 0.181 176.294 176.094 0.032 0.000 1.020 267 V CA -0.927 61.400 62.300 0.046 0.000 0.848 267 V CB 1.398 33.249 31.823 0.046 0.000 0.990 267 V HN 0.823 nan 8.190 nan 0.000 0.430 268 N N 4.352 123.066 118.700 0.023 0.000 2.698 268 N HA -0.236 4.503 4.740 -0.001 0.000 0.258 268 N C 1.254 176.776 175.510 0.019 0.000 0.978 268 N CA 1.488 54.549 53.050 0.018 0.000 0.777 268 N CB -0.834 37.663 38.487 0.016 0.000 0.907 268 N HN 1.494 nan 8.380 nan 0.000 0.543 269 G N -1.955 106.856 108.800 0.019 0.000 2.199 269 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.254 269 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.254 269 G C 0.073 174.988 174.900 0.025 0.000 0.982 269 G CA 1.075 46.186 45.100 0.018 0.000 0.632 269 G HN 0.584 nan 8.290 nan 0.000 0.529 270 K N 0.268 120.687 120.400 0.033 0.000 2.400 270 K HA 0.737 5.057 4.320 -0.001 0.000 0.246 270 K C -0.064 176.569 176.600 0.055 0.000 0.995 270 K CA -0.154 56.160 56.287 0.045 0.000 0.840 270 K CB 1.692 34.222 32.500 0.050 0.000 1.293 270 K HN 0.313 nan 8.250 nan 0.000 0.445 271 T N -0.883 113.720 114.554 0.082 0.000 2.771 271 T HA 0.731 5.080 4.350 -0.001 0.000 0.281 271 T C -0.464 174.350 174.700 0.190 0.000 0.982 271 T CA -1.005 61.151 62.100 0.094 0.000 0.978 271 T CB 0.603 69.549 68.868 0.131 0.000 0.930 271 T HN 0.762 nan 8.240 nan 0.000 0.447 272 R N 1.335 121.925 120.500 0.149 0.000 2.752 272 R HA 0.667 5.007 4.340 -0.001 0.000 0.271 272 R C -0.962 175.462 176.300 0.206 0.000 1.026 272 R CA -1.333 54.914 56.100 0.246 0.000 0.901 272 R CB 1.399 31.785 30.300 0.144 0.000 1.243 272 R HN 0.712 nan 8.270 nan 0.000 0.463 273 K N 0.988 121.556 120.400 0.280 0.000 2.240 273 K HA 0.473 4.793 4.320 -0.001 0.000 0.237 273 K C -0.596 176.113 176.600 0.182 0.000 1.027 273 K CA -0.958 55.476 56.287 0.246 0.000 0.937 273 K CB 0.929 33.590 32.500 0.268 0.000 1.171 273 K HN 0.394 nan 8.250 nan 0.000 0.479 274 L N 0.982 122.304 121.223 0.166 0.000 2.418 274 L HA 0.252 4.591 4.340 -0.001 0.000 0.265 274 L C 0.339 177.363 176.870 0.256 0.000 1.143 274 L CA -0.806 54.123 54.840 0.149 0.000 0.809 274 L CB 0.607 42.715 42.059 0.082 0.000 1.124 274 L HN 0.706 nan 8.230 nan 0.000 0.456 275 H N 2.566 121.703 119.070 0.111 0.000 2.505 275 H HA 0.176 4.731 4.556 -0.001 0.000 0.351 275 H C -1.933 173.439 175.328 0.072 0.000 1.151 275 H CA -1.271 54.844 56.048 0.111 0.000 1.339 275 H CB 1.555 31.340 29.762 0.037 0.000 1.483 275 H HN 0.251 nan 8.280 nan 0.000 0.558 276 P HA -0.203 nan 4.420 nan 0.000 0.216 276 P C 1.283 178.491 177.300 -0.152 0.000 1.150 276 P CA 1.616 64.549 63.100 -0.278 0.000 0.843 276 P CB 0.189 31.648 31.700 -0.402 0.000 0.787 277 R N 0.395 120.981 120.500 0.143 0.000 2.092 277 R HA -0.126 4.214 4.340 -0.001 0.000 0.231 277 R C 2.017 178.293 176.300 -0.039 0.000 1.119 277 R CA 1.585 57.734 56.100 0.083 0.000 0.970 277 R CB -0.740 29.675 30.300 0.192 0.000 0.864 277 R HN 0.198 nan 8.270 nan 0.000 0.440 278 E N -0.870 119.343 120.200 0.022 0.000 2.150 278 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 278 E C 2.022 178.542 176.600 -0.133 0.000 0.985 278 E CA 1.189 57.559 56.400 -0.050 0.000 0.814 278 E CB -0.098 29.591 29.700 -0.019 0.000 0.752 278 E HN 0.376 nan 8.360 nan 0.000 0.466 279 C N 0.761 119.945 119.300 -0.195 0.000 2.440 279 C HA -0.056 4.404 4.460 -0.001 0.000 0.278 279 C C 2.909 177.549 174.990 -0.584 0.000 1.295 279 C CA 0.783 59.614 59.018 -0.312 0.000 1.738 279 C CB -0.880 26.690 27.740 -0.283 0.000 1.987 279 C HN 0.536 nan 8.230 nan 0.000 0.492 280 A N 0.702 123.015 122.820 -0.846 0.000 1.883 280 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 280 A C 2.218 179.681 177.584 -0.202 0.000 1.186 280 A CA 1.581 53.168 52.037 -0.750 0.000 0.624 280 A CB -0.541 18.171 19.000 -0.482 0.000 0.822 280 A HN 0.659 nan 8.150 nan 0.000 0.444 281 R N -0.497 119.916 120.500 -0.144 0.000 2.081 281 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 281 R C 2.027 178.300 176.300 -0.046 0.000 1.131 281 R CA 1.710 57.777 56.100 -0.056 0.000 0.960 281 R CB -0.644 29.622 30.300 -0.057 0.000 0.856 281 R HN 0.600 nan 8.270 nan 0.000 0.436 282 V N -1.784 118.084 119.914 -0.077 0.000 3.305 282 V HA 0.000 4.120 4.120 -0.001 0.000 0.269 282 V C 1.442 177.531 176.094 -0.008 0.000 1.157 282 V CA 1.183 63.452 62.300 -0.052 0.000 1.157 282 V CB -0.029 31.753 31.823 -0.069 0.000 0.772 282 V HN 0.174 nan 8.190 nan 0.000 0.498 283 M N 0.736 120.352 119.600 0.026 0.000 2.371 283 M HA 0.417 4.897 4.480 -0.001 0.000 0.246 283 M C 1.670 178.072 176.300 0.170 0.000 1.103 283 M CA 0.752 56.135 55.300 0.138 0.000 1.010 283 M CB -0.242 32.508 32.600 0.250 0.000 1.457 283 M HN 0.710 nan 8.290 nan 0.000 0.486 284 G N 0.540 109.394 108.800 0.090 0.000 2.148 284 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.254 284 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.254 284 G C -0.267 174.626 174.900 -0.012 0.000 0.981 284 G CA -0.073 45.038 45.100 0.018 0.000 0.670 284 G HN 0.426 nan 8.290 nan 0.000 0.528 285 Y N 1.668 121.937 120.300 -0.051 0.000 2.309 285 Y HA 0.470 5.020 4.550 -0.000 0.000 0.327 285 Y C -1.036 174.860 175.900 -0.007 0.000 1.172 285 Y CA -1.727 56.348 58.100 -0.041 0.000 1.280 285 Y CB 0.832 39.259 38.460 -0.054 0.000 1.234 285 Y HN 0.058 nan 8.280 nan 0.000 0.512 286 P HA 0.074 nan 4.420 nan 0.000 0.277 286 P C -0.377 177.013 177.300 0.150 0.000 1.240 286 P CA -0.282 62.884 63.100 0.110 0.000 0.798 286 P CB 1.301 33.051 31.700 0.084 0.000 0.979 287 D N 0.304 120.761 120.400 0.095 0.000 2.311 287 D HA -0.121 4.518 4.640 -0.001 0.000 0.212 287 D C 1.710 178.067 176.300 0.095 0.000 0.972 287 D CA 1.403 55.454 54.000 0.086 0.000 0.887 287 D CB -0.288 40.540 40.800 0.047 0.000 0.915 287 D HN 0.402 nan 8.370 nan 0.000 0.497 288 S N -1.182 114.577 115.700 0.099 0.000 2.562 288 S HA -0.083 4.387 4.470 -0.001 0.000 0.221 288 S C 0.700 175.354 174.600 0.088 0.000 0.975 288 S CA -0.467 57.776 58.200 0.070 0.000 0.918 288 S CB -0.425 62.802 63.200 0.044 0.000 0.772 288 S HN 0.230 nan 8.310 nan 0.000 0.531 289 Y N 3.241 123.575 120.300 0.056 0.000 2.425 289 Y HA 0.352 4.902 4.550 -0.001 0.000 0.331 289 Y C 0.182 176.111 175.900 0.048 0.000 1.157 289 Y CA -0.433 57.706 58.100 0.064 0.000 1.372 289 Y CB 0.506 39.092 38.460 0.210 0.000 1.253 289 Y HN 0.033 nan 8.280 nan 0.000 0.536 290 K N 5.785 125.972 120.400 -0.355 0.000 2.258 290 K HA 0.412 4.731 4.320 -0.001 0.000 0.284 290 K C -0.639 175.902 176.600 -0.098 0.000 1.051 290 K CA -0.756 55.416 56.287 -0.191 0.000 0.923 290 K CB 1.040 33.392 32.500 -0.246 0.000 1.046 290 K HN 0.541 nan 8.250 nan 0.000 0.474 291 V N -0.268 119.691 119.914 0.074 0.000 2.997 291 V HA 0.240 4.360 4.120 -0.001 0.000 0.311 291 V C 0.316 176.444 176.094 0.056 0.000 1.066 291 V CA -0.771 61.617 62.300 0.147 0.000 1.039 291 V CB 1.268 33.225 31.823 0.224 0.000 1.081 291 V HN 0.750 nan 8.190 nan 0.000 0.467 292 H N 3.767 122.830 119.070 -0.011 0.000 2.764 292 H HA 0.248 4.803 4.556 -0.001 0.000 0.341 292 H C -1.558 173.746 175.328 -0.041 0.000 1.072 292 H CA -0.933 55.098 56.048 -0.028 0.000 1.444 292 H CB 1.988 31.726 29.762 -0.040 0.000 1.458 292 H HN 0.611 nan 8.280 nan 0.000 0.572 293 P HA -0.130 nan 4.420 nan 0.000 0.221 293 P C 0.496 177.765 177.300 -0.051 0.000 1.145 293 P CA 0.672 63.671 63.100 -0.168 0.000 0.795 293 P CB 0.292 31.864 31.700 -0.213 0.000 0.775 294 S N -0.316 115.440 115.700 0.093 0.000 2.399 294 S HA 0.200 4.670 4.470 -0.001 0.000 0.301 294 S C 1.224 175.821 174.600 -0.004 0.000 1.093 294 S CA -0.372 57.871 58.200 0.073 0.000 1.077 294 S CB -0.198 63.050 63.200 0.081 0.000 0.980 294 S HN -0.013 nan 8.310 nan 0.000 0.494 295 T N 4.104 118.619 114.554 -0.066 0.000 2.721 295 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 295 T C 2.000 176.611 174.700 -0.148 0.000 1.038 295 T CA 2.007 64.005 62.100 -0.170 0.000 1.145 295 T CB -0.346 68.455 68.868 -0.112 0.000 0.858 295 T HN 0.617 nan 8.240 nan 0.000 0.459 296 S N 0.062 115.739 115.700 -0.038 0.000 2.355 296 S HA -0.108 4.362 4.470 -0.001 0.000 0.222 296 S C 2.238 176.800 174.600 -0.064 0.000 1.031 296 S CA 0.869 59.076 58.200 0.012 0.000 0.993 296 S CB -0.219 62.964 63.200 -0.030 0.000 0.859 296 S HN 0.383 nan 8.310 nan 0.000 0.453 297 Q N 0.623 120.315 119.800 -0.180 0.000 2.167 297 Q HA 0.085 4.425 4.340 -0.001 0.000 0.202 297 Q C 2.368 178.253 176.000 -0.192 0.000 0.970 297 Q CA 1.225 56.866 55.803 -0.271 0.000 0.855 297 Q CB -0.724 27.684 28.738 -0.550 0.000 0.911 297 Q HN 0.596 nan 8.270 nan 0.000 0.438 298 A N 0.076 122.809 122.820 -0.145 0.000 1.877 298 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 298 A C 1.824 179.392 177.584 -0.027 0.000 1.186 298 A CA 1.215 53.174 52.037 -0.130 0.000 0.620 298 A CB -0.798 18.143 19.000 -0.099 0.000 0.822 298 A HN 0.287 nan 8.150 nan 0.000 0.443 299 Y N 0.118 120.450 120.300 0.053 0.000 2.181 299 Y HA -0.176 4.374 4.550 -0.001 0.000 0.288 299 Y C 2.397 178.298 175.900 0.002 0.000 1.146 299 Y CA 1.579 59.726 58.100 0.078 0.000 1.164 299 Y CB -0.421 38.059 38.460 0.033 0.000 0.982 299 Y HN 0.369 nan 8.280 nan 0.000 0.515 300 K N 0.336 120.776 120.400 0.067 0.000 2.026 300 K HA -0.248 4.072 4.320 -0.001 0.000 0.208 300 K C 1.959 178.497 176.600 -0.102 0.000 1.048 300 K CA 1.839 58.074 56.287 -0.087 0.000 0.929 300 K CB -0.141 32.250 32.500 -0.182 0.000 0.713 300 K HN 0.393 nan 8.250 nan 0.000 0.439 301 Q N -0.508 119.204 119.800 -0.147 0.000 2.050 301 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 301 Q C 2.031 177.886 176.000 -0.242 0.000 0.980 301 Q CA 1.929 57.598 55.803 -0.223 0.000 0.840 301 Q CB -0.172 28.364 28.738 -0.337 0.000 0.898 301 Q HN 0.264 nan 8.270 nan 0.000 0.424 302 F N -0.053 119.868 119.950 -0.048 0.000 2.216 302 F HA -0.058 4.469 4.527 -0.001 0.000 0.300 302 F C 2.299 178.093 175.800 -0.011 0.000 1.085 302 F CA 1.252 59.213 58.000 -0.065 0.000 1.326 302 F CB -0.813 38.144 39.000 -0.072 0.000 1.027 302 F HN 0.136 nan 8.300 nan 0.000 0.497 303 G N -0.865 108.027 108.800 0.152 0.000 2.471 303 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.219 303 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.219 303 G C 1.557 176.492 174.900 0.059 0.000 1.125 303 G CA 0.669 45.827 45.100 0.095 0.000 0.775 303 G HN 0.231 nan 8.290 nan 0.000 0.548 304 N N -0.310 118.412 118.700 0.036 0.000 2.373 304 N HA 0.110 4.849 4.740 -0.001 0.000 0.181 304 N C 1.245 176.789 175.510 0.058 0.000 1.082 304 N CA 0.029 53.103 53.050 0.039 0.000 0.885 304 N CB 0.363 38.868 38.487 0.030 0.000 0.977 304 N HN 0.208 nan 8.380 nan 0.000 0.462 305 S N -0.514 115.232 115.700 0.078 0.000 2.632 305 S HA 0.442 4.912 4.470 -0.001 0.000 0.267 305 S C 0.065 174.730 174.600 0.108 0.000 1.193 305 S CA -0.599 57.671 58.200 0.117 0.000 1.003 305 S CB 0.524 63.820 63.200 0.160 0.000 1.073 305 S HN 0.014 nan 8.310 nan 0.000 0.553 306 V N -0.278 119.704 119.914 0.113 0.000 2.919 306 V HA 0.727 4.847 4.120 -0.001 0.000 0.316 306 V C -0.524 175.603 176.094 0.055 0.000 1.077 306 V CA -0.912 61.408 62.300 0.034 0.000 0.977 306 V CB 1.388 33.136 31.823 -0.125 0.000 1.039 306 V HN 0.499 nan 8.190 nan 0.000 0.441 307 V N 4.878 124.807 119.914 0.026 0.000 2.405 307 V HA 0.157 4.277 4.120 -0.001 0.000 0.264 307 V C 1.554 177.592 176.094 -0.094 0.000 1.048 307 V CA -0.272 62.034 62.300 0.009 0.000 0.966 307 V CB 0.477 32.321 31.823 0.035 0.000 1.015 307 V HN 0.811 nan 8.190 nan 0.000 0.477 308 I N 3.781 124.251 120.570 -0.167 0.000 2.151 308 I HA -0.252 3.918 4.170 -0.001 0.000 0.243 308 I C 2.183 178.168 176.117 -0.219 0.000 1.080 308 I CA 1.715 62.862 61.300 -0.255 0.000 1.339 308 I CB -1.273 36.521 38.000 -0.343 0.000 1.039 308 I HN 0.707 nan 8.210 nan 0.000 0.409 309 N N 0.757 119.358 118.700 -0.165 0.000 2.094 309 N HA -0.155 4.585 4.740 -0.001 0.000 0.191 309 N C 1.984 177.373 175.510 -0.203 0.000 1.023 309 N CA 1.393 54.328 53.050 -0.192 0.000 0.857 309 N CB -0.140 38.341 38.487 -0.010 0.000 1.013 309 N HN 0.205 nan 8.380 nan 0.000 0.426 310 V N 1.489 121.347 119.914 -0.093 0.000 2.343 310 V HA -0.181 3.938 4.120 -0.001 0.000 0.247 310 V C 2.197 178.155 176.094 -0.227 0.000 1.051 310 V CA 1.311 63.512 62.300 -0.164 0.000 1.036 310 V CB -0.399 31.277 31.823 -0.245 0.000 0.654 310 V HN 0.202 nan 8.190 nan 0.000 0.451 311 L N -0.530 120.562 121.223 -0.217 0.000 2.141 311 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 311 L C 2.461 179.283 176.870 -0.080 0.000 1.094 311 L CA 1.644 56.400 54.840 -0.140 0.000 0.763 311 L CB -0.880 41.008 42.059 -0.284 0.000 0.908 311 L HN 0.365 nan 8.230 nan 0.000 0.437 312 Q N -1.991 117.690 119.800 -0.200 0.000 2.079 312 Q HA -0.207 4.132 4.340 -0.001 0.000 0.200 312 Q C 2.175 178.089 176.000 -0.143 0.000 0.974 312 Q CA 1.582 57.256 55.803 -0.214 0.000 0.840 312 Q CB -0.163 28.356 28.738 -0.364 0.000 0.898 312 Q HN 0.436 nan 8.270 nan 0.000 0.430 313 Y N 0.369 120.652 120.300 -0.029 0.000 2.163 313 Y HA -0.175 4.375 4.550 -0.001 0.000 0.288 313 Y C 2.041 177.940 175.900 -0.001 0.000 1.136 313 Y CA 0.749 58.838 58.100 -0.019 0.000 1.147 313 Y CB -0.350 38.079 38.460 -0.052 0.000 0.987 313 Y HN 0.088 nan 8.280 nan 0.000 0.509 314 I N -0.496 120.127 120.570 0.089 0.000 2.226 314 I HA -0.327 3.843 4.170 -0.001 0.000 0.245 314 I C 2.541 178.672 176.117 0.023 0.000 1.100 314 I CA 1.292 62.607 61.300 0.026 0.000 1.374 314 I CB -0.634 37.357 38.000 -0.014 0.000 1.057 314 I HN 0.180 nan 8.210 nan 0.000 0.413 315 A N -0.056 122.801 122.820 0.061 0.000 1.933 315 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 315 A C 2.276 179.908 177.584 0.079 0.000 1.175 315 A CA 1.388 53.458 52.037 0.055 0.000 0.628 315 A CB -0.974 18.086 19.000 0.099 0.000 0.814 315 A HN 0.529 nan 8.150 nan 0.000 0.444 316 Y N 1.268 121.572 120.300 0.007 0.000 2.181 316 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 316 Y C 2.053 177.964 175.900 0.018 0.000 1.146 316 Y CA 2.105 60.215 58.100 0.017 0.000 1.164 316 Y CB -0.178 38.300 38.460 0.031 0.000 0.982 316 Y HN 0.343 nan 8.280 nan 0.000 0.515 317 N N 0.342 119.139 118.700 0.162 0.000 2.309 317 N HA -0.131 4.609 4.740 -0.001 0.000 0.182 317 N C 1.797 177.366 175.510 0.099 0.000 1.018 317 N CA 1.569 54.645 53.050 0.043 0.000 0.876 317 N CB -0.304 38.118 38.487 -0.108 0.000 0.972 317 N HN 0.445 nan 8.380 nan 0.000 0.434 318 I N 0.000 120.665 120.570 0.157 0.000 2.252 318 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 318 I C 2.305 178.479 176.117 0.094 0.000 1.102 318 I CA 1.130 62.545 61.300 0.191 0.000 1.385 318 I CB -0.528 37.468 38.000 -0.008 0.000 1.064 318 I HN 0.152 nan 8.210 nan 0.000 0.414 319 G N -0.002 108.786 108.800 -0.019 0.000 2.418 319 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 319 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 319 G C 1.751 176.587 174.900 -0.107 0.000 1.158 319 G CA 0.912 45.967 45.100 -0.074 0.000 0.771 319 G HN 0.344 nan 8.290 nan 0.000 0.545 320 S N 0.872 116.460 115.700 -0.187 0.000 2.374 320 S HA -0.142 4.328 4.470 -0.001 0.000 0.227 320 S C 2.723 177.291 174.600 -0.053 0.000 1.037 320 S CA 1.540 59.648 58.200 -0.155 0.000 1.024 320 S CB -0.299 62.799 63.200 -0.170 0.000 0.861 320 S HN 0.370 nan 8.310 nan 0.000 0.456 321 S N 1.399 117.079 115.700 -0.033 0.000 2.368 321 S HA 0.093 4.563 4.470 -0.001 0.000 0.224 321 S C 1.781 176.374 174.600 -0.012 0.000 1.029 321 S CA 0.786 58.962 58.200 -0.040 0.000 0.988 321 S CB -0.356 62.797 63.200 -0.078 0.000 0.838 321 S HN 0.362 nan 8.310 nan 0.000 0.462 322 L N 1.575 122.805 121.223 0.013 0.000 2.141 322 L HA -0.069 4.270 4.340 -0.001 0.000 0.209 322 L C 1.734 178.612 176.870 0.015 0.000 1.094 322 L CA 0.782 55.635 54.840 0.023 0.000 0.763 322 L CB -0.482 41.611 42.059 0.057 0.000 0.908 322 L HN 0.264 nan 8.230 nan 0.000 0.437 323 N N -0.352 118.358 118.700 0.018 0.000 2.463 323 N HA -0.068 4.671 4.740 -0.001 0.000 0.181 323 N C 0.321 175.858 175.510 0.044 0.000 1.078 323 N CA 0.321 53.379 53.050 0.013 0.000 0.902 323 N CB 0.034 38.519 38.487 -0.004 0.000 0.970 323 N HN 0.092 nan 8.380 nan 0.000 0.451 324 F N 2.634 122.536 119.950 -0.080 0.000 2.541 324 F HA 0.148 4.675 4.527 -0.000 0.000 0.347 324 F C -0.071 175.675 175.800 -0.089 0.000 1.242 324 F CA -0.388 57.564 58.000 -0.079 0.000 1.123 324 F CB -0.104 38.850 39.000 -0.077 0.000 1.354 324 F HN -0.275 nan 8.300 nan 0.000 0.621 325 K N 7.084 127.236 120.400 -0.415 0.000 2.679 325 K HA 0.292 4.611 4.320 -0.001 0.000 0.188 325 K C -2.353 173.935 176.600 -0.521 0.000 1.055 325 K CA -1.482 54.564 56.287 -0.403 0.000 1.006 325 K CB 0.534 32.877 32.500 -0.262 0.000 1.317 325 K HN 0.383 nan 8.250 nan 0.000 0.584 326 P HA 0.152 nan 4.420 nan 0.000 0.276 326 P C -0.502 176.595 177.300 -0.338 0.000 1.252 326 P CA -0.372 62.451 63.100 -0.461 0.000 0.802 326 P CB 0.696 32.125 31.700 -0.452 0.000 1.035 327 Y N 0.000 120.220 120.300 -0.133 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.049 58.100 -0.086 0.000 1.940 327 Y CB 0.000 38.422 38.460 -0.063 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758