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 1e82_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.682 174.600 0.137 0.000 1.055 -2 S CA 0.000 58.246 58.200 0.076 0.000 1.107 -2 S CB 0.000 63.235 63.200 0.058 0.000 0.593 -1 T N -1.553 113.092 114.554 0.152 0.000 2.841 -1 T HA 0.925 5.261 4.350 -0.023 0.000 0.296 -1 T C -0.044 174.826 174.700 0.284 0.000 1.166 -1 T CA -0.412 61.851 62.100 0.271 0.000 1.007 -1 T CB 1.198 70.207 68.868 0.235 0.000 1.253 -1 T HN 1.977 nan 8.240 nan 0.000 0.511 0 G N -0.540 108.526 108.800 0.444 0.000 2.706 0 G HA2 0.611 4.557 3.960 -0.023 0.000 0.297 0 G HA3 0.611 4.557 3.960 -0.023 0.000 0.297 0 G C -1.498 173.722 174.900 0.533 0.000 1.403 0 G CA -0.720 44.625 45.100 0.409 0.000 0.954 0 G HN 0.916 nan 8.290 nan 0.000 0.500 1 S N -0.695 115.245 115.700 0.401 0.000 2.668 1 S HA 0.789 5.245 4.470 -0.023 0.000 0.277 1 S C -0.509 174.246 174.600 0.258 0.000 1.170 1 S CA 0.029 58.450 58.200 0.367 0.000 0.994 1 S CB 1.050 64.469 63.200 0.365 0.000 1.051 1 S HN 1.796 nan 8.310 nan 0.000 0.484 2 A N 3.396 126.363 122.820 0.245 0.000 2.414 2 A HA 0.775 5.082 4.320 -0.023 0.000 0.306 2 A C -0.184 177.457 177.584 0.095 0.000 1.054 2 A CA -0.648 51.480 52.037 0.152 0.000 0.724 2 A CB 1.510 20.594 19.000 0.141 0.000 1.267 2 A HN 0.629 nan 8.150 nan 0.000 0.418 3 T N 1.796 116.379 114.554 0.047 0.000 2.832 3 T HA 0.464 4.800 4.350 -0.023 0.000 0.296 3 T C 0.225 174.918 174.700 -0.012 0.000 0.968 3 T CA 0.487 62.597 62.100 0.017 0.000 1.107 3 T CB 0.749 69.628 68.868 0.018 0.000 0.916 3 T HN 0.693 nan 8.240 nan 0.000 0.517 4 T N 2.823 117.363 114.554 -0.024 0.000 2.823 4 T HA 0.555 4.892 4.350 -0.023 0.000 0.279 4 T C -0.609 174.139 174.700 0.080 0.000 0.998 4 T CA -0.504 61.594 62.100 -0.004 0.000 0.994 4 T CB 0.786 69.642 68.868 -0.020 0.000 0.960 4 T HN 0.556 nan 8.240 nan 0.000 0.448 5 T N 7.174 121.795 114.554 0.111 0.000 2.824 5 T HA 0.550 4.887 4.350 -0.023 0.000 0.282 5 T C -2.716 172.024 174.700 0.066 0.000 0.993 5 T CA -1.220 60.938 62.100 0.096 0.000 0.967 5 T CB 1.719 70.598 68.868 0.018 0.000 0.960 5 T HN 0.392 nan 8.240 nan 0.000 0.441 6 P HA 0.166 nan 4.420 nan 0.000 0.268 6 P C 1.044 178.228 177.300 -0.194 0.000 1.205 6 P CA -0.307 62.590 63.100 -0.339 0.000 0.771 6 P CB 0.341 31.856 31.700 -0.309 0.000 0.858 7 I N -0.605 119.845 120.570 -0.199 0.000 3.059 7 I HA 0.079 4.235 4.170 -0.023 0.000 0.270 7 I C -0.018 176.035 176.117 -0.106 0.000 1.238 7 I CA 0.637 61.869 61.300 -0.114 0.000 1.478 7 I CB -0.368 37.583 38.000 -0.081 0.000 1.097 7 I HN 0.205 nan 8.210 nan 0.000 0.455 8 D N -0.407 119.913 120.400 -0.133 0.000 2.692 8 D HA 0.134 4.760 4.640 -0.023 0.000 0.303 8 D C 0.436 176.638 176.300 -0.163 0.000 1.278 8 D CA -0.061 53.867 54.000 -0.119 0.000 0.852 8 D CB 0.760 41.511 40.800 -0.083 0.000 1.375 8 D HN -0.053 nan 8.370 nan 0.000 0.453 9 S N -0.989 114.602 115.700 -0.181 0.000 2.603 9 S HA 0.021 4.477 4.470 -0.023 0.000 0.229 9 S C 1.339 175.721 174.600 -0.363 0.000 0.972 9 S CA 0.183 58.200 58.200 -0.303 0.000 0.935 9 S CB -0.545 62.490 63.200 -0.275 0.000 0.769 9 S HN 0.495 nan 8.310 nan 0.000 0.536 10 L N 0.477 121.595 121.223 -0.176 0.000 2.616 10 L HA 0.223 4.549 4.340 -0.023 0.000 0.229 10 L C -0.287 176.562 176.870 -0.036 0.000 1.110 10 L CA -0.019 54.762 54.840 -0.098 0.000 0.884 10 L CB -0.228 41.847 42.059 0.027 0.000 1.115 10 L HN 0.113 nan 8.230 nan 0.000 0.481 11 D N 0.186 120.538 120.400 -0.079 0.000 2.800 11 D HA -0.200 4.426 4.640 -0.023 0.000 0.232 11 D C 0.688 176.970 176.300 -0.029 0.000 1.137 11 D CA 0.695 54.600 54.000 -0.158 0.000 0.718 11 D CB -0.917 39.868 40.800 -0.024 0.000 1.084 11 D HN 0.262 nan 8.370 nan 0.000 0.432 12 D N -0.661 119.751 120.400 0.021 0.000 2.178 12 D HA 0.073 4.700 4.640 -0.023 0.000 0.201 12 D C 1.072 177.398 176.300 0.044 0.000 0.980 12 D CA 1.789 55.857 54.000 0.114 0.000 0.842 12 D CB 0.308 41.153 40.800 0.075 0.000 0.948 12 D HN 0.569 nan 8.370 nan 0.000 0.472 13 A N -1.065 121.692 122.820 -0.104 0.000 2.586 13 A HA 0.563 4.870 4.320 -0.023 0.000 0.290 13 A C -1.931 175.495 177.584 -0.264 0.000 1.086 13 A CA -0.718 51.288 52.037 -0.052 0.000 0.665 13 A CB 0.770 19.791 19.000 0.035 0.000 1.279 13 A HN -0.012 nan 8.150 nan 0.000 0.423 14 Y N -0.078 120.257 120.300 0.059 0.000 2.425 14 Y HA 0.653 5.189 4.550 -0.023 0.000 0.344 14 Y C 0.260 176.159 175.900 -0.002 0.000 0.969 14 Y CA -0.623 57.495 58.100 0.030 0.000 1.052 14 Y CB 1.863 40.352 38.460 0.047 0.000 1.215 14 Y HN 0.724 nan 8.280 nan 0.000 0.451 15 I N -0.447 120.176 120.570 0.087 0.000 2.603 15 I HA 0.859 5.015 4.170 -0.023 0.000 0.300 15 I C -0.854 175.217 176.117 -0.078 0.000 1.017 15 I CA -0.736 60.561 61.300 -0.006 0.000 1.098 15 I CB 2.322 40.310 38.000 -0.021 0.000 1.279 15 I HN 0.449 nan 8.210 nan 0.000 0.437 16 T N 4.752 119.189 114.554 -0.196 0.000 2.879 16 T HA 0.438 4.775 4.350 -0.023 0.000 0.290 16 T C -2.763 171.840 174.700 -0.162 0.000 0.993 16 T CA -1.164 60.759 62.100 -0.295 0.000 0.975 16 T CB 1.812 70.150 68.868 -0.884 0.000 0.981 16 T HN 0.498 nan 8.240 nan 0.000 0.439 17 P HA 0.327 nan 4.420 nan 0.000 0.271 17 P C -0.979 176.300 177.300 -0.035 0.000 1.220 17 P CA -0.273 62.798 63.100 -0.049 0.000 0.768 17 P CB 0.708 32.390 31.700 -0.030 0.000 0.848 18 V N 4.320 124.212 119.914 -0.038 0.000 2.638 18 V HA 0.241 4.348 4.120 -0.023 0.000 0.306 18 V C -0.071 175.982 176.094 -0.068 0.000 1.052 18 V CA -0.655 61.606 62.300 -0.064 0.000 0.885 18 V CB 1.917 33.680 31.823 -0.101 0.000 0.999 18 V HN 0.371 nan 8.190 nan 0.000 0.424 19 Q N 3.838 123.601 119.800 -0.062 0.000 2.274 19 Q HA 0.669 4.995 4.340 -0.023 0.000 0.256 19 Q C -0.874 175.091 176.000 -0.058 0.000 0.927 19 Q CA 0.257 56.036 55.803 -0.039 0.000 0.939 19 Q CB 1.518 30.247 28.738 -0.014 0.000 1.201 19 Q HN 0.650 nan 8.270 nan 0.000 0.426 20 I N 2.001 122.541 120.570 -0.051 0.000 2.466 20 I HA 0.748 4.905 4.170 -0.023 0.000 0.289 20 I C 0.446 176.580 176.117 0.029 0.000 1.026 20 I CA -0.605 60.645 61.300 -0.083 0.000 1.078 20 I CB 1.794 39.640 38.000 -0.257 0.000 1.249 20 I HN 0.703 nan 8.210 nan 0.000 0.429 21 G N 4.213 113.041 108.800 0.047 0.000 2.728 21 G HA2 -0.108 3.838 3.960 -0.023 0.000 0.294 21 G HA3 -0.108 3.838 3.960 -0.023 0.000 0.294 21 G C -0.663 174.276 174.900 0.065 0.000 1.342 21 G CA -0.789 44.375 45.100 0.107 0.000 0.866 21 G HN 0.612 nan 8.290 nan 0.000 0.534 22 T N 2.628 117.218 114.554 0.060 0.000 2.949 22 T HA 0.639 4.975 4.350 -0.023 0.000 0.300 22 T C -2.630 172.088 174.700 0.029 0.000 0.988 22 T CA -0.585 61.538 62.100 0.038 0.000 0.993 22 T CB 2.413 71.300 68.868 0.032 0.000 0.984 22 T HN 0.575 nan 8.240 nan 0.000 0.442 23 P HA 0.361 nan 4.420 nan 0.000 0.272 23 P C -0.314 177.006 177.300 0.033 0.000 1.240 23 P CA -0.565 62.549 63.100 0.024 0.000 0.791 23 P CB 0.330 32.040 31.700 0.017 0.000 0.978 24 A N 1.813 124.650 122.820 0.029 0.000 2.540 24 A HA 0.032 4.339 4.320 -0.023 0.000 0.239 24 A C -0.012 177.595 177.584 0.038 0.000 1.061 24 A CA 0.368 52.423 52.037 0.031 0.000 0.758 24 A CB -0.626 18.386 19.000 0.019 0.000 0.991 24 A HN 0.521 nan 8.150 nan 0.000 0.502 25 Q N 1.489 121.322 119.800 0.054 0.000 2.357 25 Q HA 0.329 4.656 4.340 -0.023 0.000 0.266 25 Q C -0.921 175.101 176.000 0.037 0.000 1.021 25 Q CA -0.281 55.560 55.803 0.064 0.000 0.784 25 Q CB 1.728 30.547 28.738 0.135 0.000 1.243 25 Q HN 0.716 nan 8.270 nan 0.000 0.465 26 T N 3.534 118.100 114.554 0.019 0.000 2.749 26 T HA 0.398 4.734 4.350 -0.023 0.000 0.295 26 T C -0.457 174.241 174.700 -0.003 0.000 0.936 26 T CA -0.240 61.860 62.100 -0.000 0.000 1.060 26 T CB 0.218 69.084 68.868 -0.003 0.000 0.904 26 T HN 0.217 nan 8.240 nan 0.000 0.500 27 L N 4.003 125.214 121.223 -0.020 0.000 2.354 27 L HA 0.466 4.792 4.340 -0.023 0.000 0.269 27 L C 0.027 176.874 176.870 -0.039 0.000 1.005 27 L CA -0.724 54.101 54.840 -0.025 0.000 0.819 27 L CB 1.722 43.764 42.059 -0.027 0.000 1.311 27 L HN 0.456 nan 8.230 nan 0.000 0.423 28 N N 3.650 122.325 118.700 -0.041 0.000 2.462 28 N HA 0.452 5.179 4.740 -0.023 0.000 0.242 28 N C -1.005 174.476 175.510 -0.048 0.000 1.010 28 N CA -0.148 52.875 53.050 -0.046 0.000 0.939 28 N CB 0.850 39.311 38.487 -0.044 0.000 1.127 28 N HN 0.394 nan 8.380 nan 0.000 0.509 29 L N 0.405 121.609 121.223 -0.033 0.000 2.334 29 L HA 0.405 4.731 4.340 -0.023 0.000 0.272 29 L C 0.384 177.281 176.870 0.045 0.000 1.020 29 L CA -0.974 53.855 54.840 -0.018 0.000 0.812 29 L CB 1.357 43.411 42.059 -0.008 0.000 1.264 29 L HN 0.252 nan 8.230 nan 0.000 0.439 30 D N 1.588 122.010 120.400 0.036 0.000 2.347 30 D HA 0.201 4.828 4.640 -0.023 0.000 0.235 30 D C -0.756 175.661 176.300 0.195 0.000 1.149 30 D CA -0.348 53.711 54.000 0.098 0.000 0.850 30 D CB 0.510 41.341 40.800 0.053 0.000 1.061 30 D HN 0.004 nan 8.370 nan 0.000 0.487 31 F N 2.590 122.454 119.950 -0.143 0.000 2.502 31 F HA 0.166 4.679 4.527 -0.022 0.000 0.371 31 F C 0.884 176.599 175.800 -0.142 0.000 1.083 31 F CA -0.716 57.115 58.000 -0.281 0.000 1.174 31 F CB 0.400 38.993 39.000 -0.679 0.000 1.096 31 F HN 0.233 nan 8.300 nan 0.000 0.545 32 D N 2.078 122.483 120.400 0.008 0.000 2.454 32 D HA 0.138 4.764 4.640 -0.023 0.000 0.247 32 D C 0.821 177.171 176.300 0.083 0.000 1.129 32 D CA -0.350 53.702 54.000 0.087 0.000 0.877 32 D CB 0.927 41.801 40.800 0.122 0.000 1.082 32 D HN 0.509 nan 8.370 nan 0.000 0.537 33 T N 0.035 114.655 114.554 0.110 0.000 3.215 33 T HA 0.165 4.502 4.350 -0.023 0.000 0.254 33 T C 1.398 176.341 174.700 0.404 0.000 1.149 33 T CA 0.201 62.404 62.100 0.172 0.000 1.042 33 T CB 0.152 69.034 68.868 0.024 0.000 0.966 33 T HN 0.303 nan 8.240 nan 0.000 0.534 34 G N 0.703 109.729 108.800 0.377 0.000 3.159 34 G HA2 0.436 4.383 3.960 -0.023 0.000 0.232 34 G HA3 0.436 4.383 3.960 -0.023 0.000 0.232 34 G C 0.280 175.506 174.900 0.543 0.000 1.116 34 G CA 0.115 45.517 45.100 0.503 0.000 0.767 34 G HN 0.753 nan 8.290 nan 0.000 0.547 35 S N -1.720 114.216 115.700 0.392 0.000 2.685 35 S HA 0.665 5.122 4.470 -0.023 0.000 0.282 35 S C -0.221 174.503 174.600 0.207 0.000 1.159 35 S CA -0.401 58.001 58.200 0.337 0.000 0.833 35 S CB 1.921 65.393 63.200 0.455 0.000 1.151 35 S HN -0.078 nan 8.310 nan 0.000 0.485 36 S N 0.195 115.988 115.700 0.155 0.000 2.952 36 S HA 0.394 4.850 4.470 -0.023 0.000 0.251 36 S C -1.399 173.234 174.600 0.055 0.000 1.021 36 S CA -0.425 57.827 58.200 0.085 0.000 1.067 36 S CB -0.124 63.117 63.200 0.067 0.000 1.002 36 S HN 0.701 nan 8.310 nan 0.000 0.574 37 D N 1.460 121.910 120.400 0.084 0.000 2.256 37 D HA 0.397 5.023 4.640 -0.023 0.000 0.246 37 D C -0.909 175.381 176.300 -0.017 0.000 1.042 37 D CA -0.318 53.700 54.000 0.030 0.000 0.841 37 D CB 1.481 42.328 40.800 0.078 0.000 1.223 37 D HN 0.094 nan 8.370 nan 0.000 0.470 38 L N 4.807 125.959 121.223 -0.118 0.000 2.287 38 L HA 0.446 4.772 4.340 -0.023 0.000 0.280 38 L C -1.124 175.620 176.870 -0.210 0.000 1.055 38 L CA -0.571 54.155 54.840 -0.190 0.000 0.863 38 L CB 0.022 41.966 42.059 -0.192 0.000 1.245 38 L HN 0.459 nan 8.230 nan 0.000 0.432 39 W N 5.828 126.920 121.300 -0.348 0.000 2.864 39 W HA 0.740 5.387 4.660 -0.022 0.000 0.343 39 W C -1.727 174.679 176.519 -0.188 0.000 1.109 39 W CA -1.010 56.077 57.345 -0.429 0.000 1.192 39 W CB 1.129 30.111 29.460 -0.797 0.000 1.426 39 W HN 0.224 nan 8.180 nan 0.000 0.529 40 V N -0.360 119.685 119.914 0.217 0.000 3.007 40 V HA 0.574 4.680 4.120 -0.023 0.000 0.311 40 V C -0.936 175.402 176.094 0.407 0.000 1.120 40 V CA -1.324 61.061 62.300 0.142 0.000 0.980 40 V CB 1.863 33.712 31.823 0.043 0.000 1.033 40 V HN 0.518 nan 8.190 nan 0.000 0.429 41 F N 2.840 122.934 119.950 0.240 0.000 2.563 41 F HA 0.587 5.101 4.527 -0.023 0.000 0.363 41 F C 1.197 177.132 175.800 0.227 0.000 1.123 41 F CA 1.656 59.814 58.000 0.263 0.000 1.307 41 F CB 1.247 40.355 39.000 0.180 0.000 1.115 41 F HN 1.032 nan 8.300 nan 0.000 0.592 42 S N -0.341 115.572 115.700 0.356 0.000 2.776 42 S HA 0.339 4.795 4.470 -0.023 0.000 0.292 42 S C 0.499 175.196 174.600 0.162 0.000 1.187 42 S CA -0.149 58.202 58.200 0.251 0.000 0.834 42 S CB 1.034 64.387 63.200 0.255 0.000 1.199 42 S HN 0.547 nan 8.310 nan 0.000 0.514 43 S N -0.245 115.493 115.700 0.064 0.000 2.507 43 S HA -0.009 4.447 4.470 -0.023 0.000 0.235 43 S C 0.905 175.540 174.600 0.057 0.000 0.988 43 S CA 0.899 59.121 58.200 0.037 0.000 0.944 43 S CB -0.743 62.438 63.200 -0.033 0.000 0.762 43 S HN 0.739 nan 8.310 nan 0.000 0.526 44 E N 1.136 121.387 120.200 0.086 0.000 2.400 44 E HA 0.052 4.388 4.350 -0.023 0.000 0.195 44 E C -0.153 176.495 176.600 0.080 0.000 1.012 44 E CA 0.222 56.676 56.400 0.091 0.000 0.875 44 E CB -0.011 29.770 29.700 0.134 0.000 0.859 44 E HN 0.439 nan 8.360 nan 0.000 0.498 45 T N 2.410 117.024 114.554 0.100 0.000 2.853 45 T HA 0.024 4.360 4.350 -0.023 0.000 0.298 45 T C 0.230 174.976 174.700 0.076 0.000 0.978 45 T CA 0.026 62.173 62.100 0.078 0.000 1.152 45 T CB 0.855 69.797 68.868 0.123 0.000 0.914 45 T HN -0.049 nan 8.240 nan 0.000 0.539 46 T N 3.793 118.372 114.554 0.043 0.000 2.765 46 T HA 0.062 4.398 4.350 -0.023 0.000 0.275 46 T C 1.731 176.475 174.700 0.073 0.000 1.007 46 T CA 0.149 62.276 62.100 0.044 0.000 1.175 46 T CB 0.144 69.026 68.868 0.024 0.000 0.993 46 T HN 0.747 nan 8.240 nan 0.000 0.510 47 A N 4.064 126.923 122.820 0.065 0.000 1.958 47 A HA -0.177 4.129 4.320 -0.023 0.000 0.221 47 A C 2.474 180.105 177.584 0.078 0.000 1.178 47 A CA 2.171 54.252 52.037 0.072 0.000 0.642 47 A CB -0.848 18.183 19.000 0.051 0.000 0.816 47 A HN 0.923 nan 8.150 nan 0.000 0.453 48 S N -0.589 115.151 115.700 0.067 0.000 2.515 48 S HA -0.051 4.405 4.470 -0.023 0.000 0.231 48 S C 1.161 175.816 174.600 0.092 0.000 0.987 48 S CA 1.081 59.320 58.200 0.066 0.000 0.936 48 S CB -0.278 62.951 63.200 0.048 0.000 0.766 48 S HN 0.699 nan 8.310 nan 0.000 0.528 49 E N 0.631 120.903 120.200 0.120 0.000 2.481 49 E HA 0.217 4.553 4.350 -0.023 0.000 0.198 49 E C -0.757 176.016 176.600 0.288 0.000 1.027 49 E CA -0.137 56.367 56.400 0.173 0.000 0.900 49 E CB 0.835 30.617 29.700 0.138 0.000 0.993 49 E HN 0.338 nan 8.360 nan 0.000 0.482 50 V N 1.724 121.782 119.914 0.240 0.000 2.398 50 V HA 0.229 4.335 4.120 -0.023 0.000 0.286 50 V C -0.281 175.880 176.094 0.111 0.000 1.026 50 V CA -0.614 61.833 62.300 0.245 0.000 0.868 50 V CB 1.699 33.655 31.823 0.221 0.000 0.982 50 V HN 0.003 nan 8.190 nan 0.000 0.443 51 D N 3.227 123.654 120.400 0.044 0.000 2.517 51 D HA 0.448 5.074 4.640 -0.023 0.000 0.263 51 D C 0.780 177.053 176.300 -0.044 0.000 1.233 51 D CA 0.681 54.688 54.000 0.012 0.000 0.849 51 D CB 0.897 41.719 40.800 0.037 0.000 1.261 51 D HN 0.845 nan 8.370 nan 0.000 0.516 52 G N 2.242 111.009 108.800 -0.055 0.000 2.195 52 G HA2 -0.287 3.660 3.960 -0.023 0.000 0.246 52 G HA3 -0.287 3.660 3.960 -0.023 0.000 0.246 52 G C 0.477 175.304 174.900 -0.122 0.000 0.984 52 G CA -0.074 44.984 45.100 -0.071 0.000 0.633 52 G HN 0.446 nan 8.290 nan 0.000 0.525 53 Q N 1.058 120.725 119.800 -0.222 0.000 2.394 53 Q HA 0.571 4.898 4.340 -0.023 0.000 0.248 53 Q C 0.530 176.427 176.000 -0.171 0.000 0.992 53 Q CA 0.581 56.189 55.803 -0.326 0.000 0.888 53 Q CB 0.663 28.889 28.738 -0.853 0.000 1.257 53 Q HN 0.203 nan 8.270 nan 0.000 0.462 54 T N 2.560 117.043 114.554 -0.117 0.000 2.832 54 T HA 0.460 4.797 4.350 -0.023 0.000 0.296 54 T C 0.091 174.812 174.700 0.034 0.000 0.968 54 T CA -0.416 61.666 62.100 -0.030 0.000 1.107 54 T CB -0.086 68.772 68.868 -0.016 0.000 0.916 54 T HN 0.456 nan 8.240 nan 0.000 0.517 55 I N 0.798 121.414 120.570 0.077 0.000 2.525 55 I HA 0.621 4.777 4.170 -0.023 0.000 0.301 55 I C -0.634 175.584 176.117 0.168 0.000 0.992 55 I CA -1.454 59.942 61.300 0.160 0.000 1.162 55 I CB 1.146 39.238 38.000 0.153 0.000 1.332 55 I HN 0.461 nan 8.210 nan 0.000 0.458 56 Y N 3.720 124.058 120.300 0.064 0.000 2.336 56 Y HA 0.443 4.980 4.550 -0.022 0.000 0.335 56 Y C -0.467 175.423 175.900 -0.017 0.000 1.046 56 Y CA -0.354 57.752 58.100 0.011 0.000 1.198 56 Y CB 1.220 39.682 38.460 0.004 0.000 1.182 56 Y HN 0.643 nan 8.280 nan 0.000 0.502 57 T N 10.031 124.306 114.554 -0.465 0.000 3.042 57 T HA 0.211 4.548 4.350 -0.023 0.000 0.356 57 T C -2.020 172.234 174.700 -0.743 0.000 1.233 57 T CA -1.262 60.542 62.100 -0.493 0.000 1.038 57 T CB 1.024 69.763 68.868 -0.215 0.000 1.089 57 T HN 0.519 nan 8.240 nan 0.000 0.531 58 P HA -0.153 nan 4.420 nan 0.000 0.216 58 P C 1.796 178.852 177.300 -0.406 0.000 1.150 58 P CA 0.946 63.506 63.100 -0.901 0.000 0.837 58 P CB 0.036 31.037 31.700 -1.165 0.000 0.786 59 S N -0.549 114.978 115.700 -0.288 0.000 2.442 59 S HA -0.100 4.356 4.470 -0.023 0.000 0.236 59 S C 1.712 176.246 174.600 -0.110 0.000 1.007 59 S CA 0.933 59.050 58.200 -0.138 0.000 0.965 59 S CB -0.881 62.265 63.200 -0.089 0.000 0.773 59 S HN 0.189 nan 8.310 nan 0.000 0.504 60 K N 1.055 121.369 120.400 -0.143 0.000 2.426 60 K HA 0.216 4.523 4.320 -0.023 0.000 0.193 60 K C 0.496 177.059 176.600 -0.062 0.000 1.028 60 K CA 0.105 56.340 56.287 -0.088 0.000 1.047 60 K CB 0.227 32.676 32.500 -0.084 0.000 0.821 60 K HN 0.343 nan 8.250 nan 0.000 0.513 61 S N 1.287 116.940 115.700 -0.078 0.000 2.442 61 S HA 0.070 4.527 4.470 -0.023 0.000 0.297 61 S C 0.605 175.208 174.600 0.004 0.000 1.131 61 S CA -0.761 57.432 58.200 -0.011 0.000 1.092 61 S CB 1.103 64.329 63.200 0.042 0.000 0.998 61 S HN 0.280 nan 8.310 nan 0.000 0.478 62 T N 2.763 117.327 114.554 0.018 0.000 3.609 62 T HA 0.524 4.860 4.350 -0.023 0.000 0.245 62 T C 0.664 175.386 174.700 0.036 0.000 0.980 62 T CA 0.121 62.234 62.100 0.022 0.000 0.940 62 T CB -1.506 67.373 68.868 0.018 0.000 1.105 62 T HN 1.677 nan 8.240 nan 0.000 0.627 63 A N 0.681 123.559 122.820 0.097 0.000 2.431 63 A HA -0.058 4.249 4.320 -0.023 0.000 0.683 63 A C -0.116 177.575 177.584 0.179 0.000 0.207 63 A CA 0.205 52.332 52.037 0.151 0.000 0.202 63 A CB -0.967 18.092 19.000 0.097 0.000 3.949 63 A HN 0.747 nan 8.150 nan 0.000 0.546 64 K N 0.918 121.466 120.400 0.246 0.000 2.507 64 K HA 0.540 4.847 4.320 -0.023 0.000 0.251 64 K C -0.665 176.066 176.600 0.218 0.000 0.943 64 K CA -0.900 55.509 56.287 0.204 0.000 0.794 64 K CB 2.023 34.589 32.500 0.110 0.000 1.188 64 K HN 0.763 nan 8.250 nan 0.000 0.428 65 L N 3.625 124.927 121.223 0.132 0.000 2.499 65 L HA 0.084 4.411 4.340 -0.023 0.000 0.273 65 L C -0.626 176.168 176.870 -0.127 0.000 1.195 65 L CA -0.026 54.697 54.840 -0.194 0.000 0.882 65 L CB 0.245 42.187 42.059 -0.195 0.000 1.133 65 L HN 0.532 nan 8.230 nan 0.000 0.483 66 L N 5.633 126.751 121.223 -0.176 0.000 2.358 66 L HA 0.278 4.604 4.340 -0.023 0.000 0.274 66 L C 0.356 177.175 176.870 -0.085 0.000 1.136 66 L CA 0.297 55.088 54.840 -0.082 0.000 0.970 66 L CB -0.056 41.975 42.059 -0.047 0.000 1.314 66 L HN 0.819 nan 8.230 nan 0.000 0.427 67 S N 3.651 119.312 115.700 -0.064 0.000 2.575 67 S HA 0.353 4.810 4.470 -0.023 0.000 0.295 67 S C 1.444 176.020 174.600 -0.039 0.000 1.267 67 S CA 0.488 58.655 58.200 -0.054 0.000 1.074 67 S CB 0.033 63.212 63.200 -0.035 0.000 0.829 67 S HN 1.464 nan 8.310 nan 0.000 0.497 68 G N 2.875 111.651 108.800 -0.041 0.000 2.267 68 G HA2 -0.148 3.799 3.960 -0.023 0.000 0.257 68 G HA3 -0.148 3.799 3.960 -0.023 0.000 0.257 68 G C 0.348 175.236 174.900 -0.020 0.000 0.998 68 G CA 0.105 45.188 45.100 -0.028 0.000 0.620 68 G HN 1.780 nan 8.290 nan 0.000 0.529 69 A N 0.581 123.390 122.820 -0.017 0.000 2.401 69 A HA 0.753 5.060 4.320 -0.023 0.000 0.259 69 A C 0.714 178.321 177.584 0.038 0.000 1.103 69 A CA 1.385 53.429 52.037 0.011 0.000 0.789 69 A CB 0.420 19.430 19.000 0.016 0.000 1.035 69 A HN 1.853 nan 8.150 nan 0.000 0.491 70 T N -0.298 114.293 114.554 0.062 0.000 2.865 70 T HA 0.824 5.160 4.350 -0.023 0.000 0.294 70 T C -0.747 174.058 174.700 0.174 0.000 1.119 70 T CA -0.695 61.449 62.100 0.072 0.000 1.007 70 T CB 1.640 70.488 68.868 -0.034 0.000 1.225 70 T HN 1.462 nan 8.240 nan 0.000 0.515 71 W N -0.362 120.901 121.300 -0.062 0.000 3.167 71 W HA 0.769 5.416 4.660 -0.022 0.000 0.324 71 W C -1.959 174.493 176.519 -0.113 0.000 1.230 71 W CA -1.152 56.149 57.345 -0.074 0.000 1.184 71 W CB 1.068 30.493 29.460 -0.058 0.000 1.414 71 W HN 0.877 nan 8.180 nan 0.000 0.551 72 S N 2.815 118.510 115.700 -0.009 0.000 2.603 72 S HA 0.675 5.131 4.470 -0.023 0.000 0.274 72 S C -1.694 172.877 174.600 -0.050 0.000 1.168 72 S CA -0.513 57.561 58.200 -0.209 0.000 0.963 72 S CB 1.148 64.227 63.200 -0.202 0.000 1.078 72 S HN 0.529 nan 8.310 nan 0.000 0.477 73 I N 3.099 123.606 120.570 -0.104 0.000 2.686 73 I HA 0.669 4.825 4.170 -0.023 0.000 0.295 73 I C -0.977 175.013 176.117 -0.211 0.000 1.114 73 I CA -0.170 61.049 61.300 -0.134 0.000 1.038 73 I CB 2.182 40.113 38.000 -0.115 0.000 1.238 73 I HN 0.579 nan 8.210 nan 0.000 0.420 74 S N 5.422 120.974 115.700 -0.246 0.000 2.647 74 S HA 0.583 5.039 4.470 -0.023 0.000 0.300 74 S C -1.278 173.221 174.600 -0.169 0.000 1.129 74 S CA -0.333 57.789 58.200 -0.130 0.000 1.029 74 S CB 0.602 63.779 63.200 -0.039 0.000 1.007 74 S HN 0.441 nan 8.310 nan 0.000 0.484 75 Y N 2.033 122.438 120.300 0.175 0.000 2.374 75 Y HA 0.421 4.957 4.550 -0.022 0.000 0.322 75 Y C 1.861 177.825 175.900 0.106 0.000 1.275 75 Y CA 0.016 58.221 58.100 0.174 0.000 1.307 75 Y CB 0.625 39.225 38.460 0.232 0.000 1.282 75 Y HN 0.766 nan 8.280 nan 0.000 0.509 76 G N -0.026 108.925 108.800 0.251 0.000 2.564 76 G HA2 -0.228 3.718 3.960 -0.023 0.000 0.216 76 G HA3 -0.228 3.718 3.960 -0.023 0.000 0.216 76 G C 1.022 175.972 174.900 0.084 0.000 1.124 76 G CA 0.851 46.019 45.100 0.114 0.000 0.764 76 G HN 0.627 nan 8.290 nan 0.000 0.550 77 D N -0.035 120.450 120.400 0.142 0.000 2.277 77 D HA 0.096 4.723 4.640 -0.023 0.000 0.208 77 D C 2.243 178.584 176.300 0.069 0.000 0.962 77 D CA 1.209 55.259 54.000 0.084 0.000 0.865 77 D CB -0.056 40.790 40.800 0.076 0.000 0.939 77 D HN 0.364 nan 8.370 nan 0.000 0.510 78 G N -0.284 108.580 108.800 0.106 0.000 2.195 78 G HA2 -0.270 3.676 3.960 -0.023 0.000 0.246 78 G HA3 -0.270 3.676 3.960 -0.023 0.000 0.246 78 G C 0.705 175.674 174.900 0.115 0.000 0.984 78 G CA 0.474 45.623 45.100 0.081 0.000 0.633 78 G HN 0.358 nan 8.290 nan 0.000 0.525 79 S N -0.465 115.338 115.700 0.171 0.000 2.612 79 S HA 0.623 5.079 4.470 -0.023 0.000 0.253 79 S C 0.478 175.331 174.600 0.421 0.000 1.346 79 S CA 0.983 59.337 58.200 0.257 0.000 0.976 79 S CB 1.372 64.690 63.200 0.196 0.000 0.949 79 S HN 1.464 nan 8.310 nan 0.000 0.584 80 S N -0.712 114.862 115.700 -0.211 0.000 2.744 80 S HA 0.486 4.942 4.470 -0.023 0.000 0.284 80 S C -1.581 172.482 174.600 -0.896 0.000 0.979 80 S CA -0.265 57.573 58.200 -0.603 0.000 0.870 80 S CB 0.491 63.018 63.200 -1.122 0.000 1.094 80 S HN 1.227 nan 8.310 nan 0.000 0.458 81 S N 1.210 116.176 115.700 -1.224 0.000 2.587 81 S HA 0.996 5.453 4.470 -0.023 0.000 0.269 81 S C -0.073 173.622 174.600 -1.509 0.000 1.154 81 S CA 0.099 57.299 58.200 -1.666 0.000 0.824 81 S CB 1.028 63.721 63.200 -0.844 0.000 1.118 81 S HN 2.106 nan 8.310 nan 0.000 0.462 82 G N 0.870 108.701 108.800 -1.614 0.000 2.399 82 G HA2 0.476 4.422 3.960 -0.023 0.000 0.256 82 G HA3 0.476 4.422 3.960 -0.023 0.000 0.256 82 G C -2.112 172.631 174.900 -0.260 0.000 1.236 82 G CA 0.067 44.795 45.100 -0.621 0.000 0.914 82 G HN 1.069 nan 8.290 nan 0.000 0.482 83 D N -1.279 119.226 120.400 0.174 0.000 2.569 83 D HA 0.687 5.314 4.640 -0.023 0.000 0.266 83 D C -0.265 176.248 176.300 0.355 0.000 1.164 83 D CA -0.894 53.229 54.000 0.205 0.000 1.071 83 D CB 1.445 42.267 40.800 0.037 0.000 1.183 83 D HN 0.617 nan 8.370 nan 0.000 0.613 84 V N -0.370 119.607 119.914 0.105 0.000 2.709 84 V HA 0.420 4.526 4.120 -0.023 0.000 0.308 84 V C -1.265 174.766 176.094 -0.104 0.000 1.062 84 V CA -0.795 61.555 62.300 0.085 0.000 0.901 84 V CB 1.111 32.976 31.823 0.070 0.000 1.003 84 V HN 0.507 nan 8.190 nan 0.000 0.425 85 Y N 1.117 121.480 120.300 0.106 0.000 2.562 85 Y HA 0.691 5.227 4.550 -0.023 0.000 0.343 85 Y C 0.703 176.639 175.900 0.061 0.000 1.025 85 Y CA -0.750 57.413 58.100 0.106 0.000 1.082 85 Y CB 2.340 40.913 38.460 0.188 0.000 1.264 85 Y HN 0.711 nan 8.280 nan 0.000 0.478 86 T N -1.019 113.665 114.554 0.216 0.000 2.859 86 T HA 0.673 5.009 4.350 -0.023 0.000 0.281 86 T C -1.078 173.704 174.700 0.135 0.000 1.005 86 T CA -0.499 61.676 62.100 0.125 0.000 1.025 86 T CB 1.949 70.861 68.868 0.073 0.000 0.977 86 T HN 0.579 nan 8.240 nan 0.000 0.458 87 D N 0.332 120.779 120.400 0.078 0.000 2.665 87 D HA 0.348 4.974 4.640 -0.023 0.000 0.287 87 D C -0.964 175.354 176.300 0.029 0.000 1.266 87 D CA -0.372 53.670 54.000 0.070 0.000 0.830 87 D CB 2.208 43.061 40.800 0.089 0.000 1.356 87 D HN 0.591 nan 8.370 nan 0.000 0.437 88 T N 0.535 115.107 114.554 0.030 0.000 2.832 88 T HA 0.509 4.846 4.350 -0.023 0.000 0.296 88 T C -0.180 174.525 174.700 0.007 0.000 0.968 88 T CA -0.292 61.821 62.100 0.022 0.000 1.107 88 T CB 0.816 69.699 68.868 0.026 0.000 0.916 88 T HN 0.123 nan 8.240 nan 0.000 0.517 89 V N 3.207 123.139 119.914 0.029 0.000 2.531 89 V HA 0.530 4.636 4.120 -0.023 0.000 0.301 89 V C -0.296 175.850 176.094 0.088 0.000 1.034 89 V CA -0.790 61.521 62.300 0.019 0.000 0.865 89 V CB 2.207 34.039 31.823 0.015 0.000 0.995 89 V HN 0.952 nan 8.190 nan 0.000 0.424 90 S N 3.237 118.944 115.700 0.013 0.000 2.500 90 S HA 0.734 5.190 4.470 -0.023 0.000 0.301 90 S C -0.650 173.920 174.600 -0.049 0.000 1.092 90 S CA -0.643 57.580 58.200 0.038 0.000 1.030 90 S CB 2.028 65.249 63.200 0.034 0.000 1.031 90 S HN 0.447 nan 8.310 nan 0.000 0.483 91 V N 2.163 122.055 119.914 -0.036 0.000 2.349 91 V HA 0.611 4.717 4.120 -0.023 0.000 0.284 91 V C 0.850 176.983 176.094 0.065 0.000 1.014 91 V CA -0.280 61.975 62.300 -0.074 0.000 0.826 91 V CB 0.576 32.207 31.823 -0.320 0.000 1.009 91 V HN 1.262 nan 8.190 nan 0.000 0.431 92 G N 3.624 112.473 108.800 0.082 0.000 2.305 92 G HA2 0.053 3.999 3.960 -0.023 0.000 0.287 92 G HA3 0.053 3.999 3.960 -0.023 0.000 0.287 92 G C 1.167 176.141 174.900 0.125 0.000 1.036 92 G CA 0.904 46.079 45.100 0.124 0.000 0.887 92 G HN 2.206 nan 8.290 nan 0.000 0.505 93 G N -2.087 106.767 108.800 0.090 0.000 2.232 93 G HA2 -0.019 3.928 3.960 -0.023 0.000 0.226 93 G HA3 -0.019 3.928 3.960 -0.023 0.000 0.226 93 G C 0.456 175.408 174.900 0.087 0.000 0.996 93 G CA 0.391 45.540 45.100 0.082 0.000 0.626 93 G HN 1.847 nan 8.290 nan 0.000 0.509 94 L N 3.136 124.426 121.223 0.112 0.000 2.278 94 L HA 0.745 5.071 4.340 -0.023 0.000 0.287 94 L C 0.075 177.010 176.870 0.108 0.000 1.072 94 L CA 0.052 54.956 54.840 0.106 0.000 0.819 94 L CB 1.193 43.330 42.059 0.130 0.000 1.176 94 L HN 0.116 nan 8.230 nan 0.000 0.435 95 T N 4.463 119.049 114.554 0.054 0.000 2.823 95 T HA 0.631 4.967 4.350 -0.023 0.000 0.279 95 T C -0.696 173.996 174.700 -0.014 0.000 0.998 95 T CA -0.457 61.672 62.100 0.048 0.000 0.994 95 T CB 1.649 70.535 68.868 0.031 0.000 0.960 95 T HN 0.344 nan 8.240 nan 0.000 0.448 96 V N 3.718 123.633 119.914 0.003 0.000 2.483 96 V HA 0.515 4.621 4.120 -0.023 0.000 0.297 96 V C 0.487 176.568 176.094 -0.022 0.000 1.027 96 V CA -0.916 61.337 62.300 -0.079 0.000 0.855 96 V CB 1.935 33.623 31.823 -0.224 0.000 0.995 96 V HN 1.128 nan 8.190 nan 0.000 0.424 97 T N 0.730 115.264 114.554 -0.032 0.000 2.922 97 T HA 0.598 4.935 4.350 -0.023 0.000 0.285 97 T C 0.992 175.683 174.700 -0.015 0.000 1.005 97 T CA 0.234 62.327 62.100 -0.011 0.000 1.061 97 T CB 1.502 70.365 68.868 -0.008 0.000 1.007 97 T HN 1.892 nan 8.240 nan 0.000 0.502 98 G N 1.027 109.829 108.800 0.003 0.000 2.221 98 G HA2 -0.243 3.704 3.960 -0.023 0.000 0.265 98 G HA3 -0.243 3.704 3.960 -0.023 0.000 0.265 98 G C -0.131 174.767 174.900 -0.003 0.000 1.041 98 G CA 0.393 45.496 45.100 0.005 0.000 0.807 98 G HN 1.111 nan 8.290 nan 0.000 0.502 99 Q N 0.322 120.123 119.800 0.001 0.000 2.288 99 Q HA 0.684 5.011 4.340 -0.023 0.000 0.254 99 Q C 0.536 176.535 176.000 -0.002 0.000 0.932 99 Q CA 0.308 56.110 55.803 -0.002 0.000 0.902 99 Q CB 1.018 29.773 28.738 0.028 0.000 1.203 99 Q HN 1.250 nan 8.270 nan 0.000 0.415 100 A N 4.203 127.015 122.820 -0.012 0.000 2.484 100 A HA 0.380 4.686 4.320 -0.023 0.000 0.268 100 A C -0.684 176.872 177.584 -0.047 0.000 1.114 100 A CA -0.369 51.659 52.037 -0.015 0.000 0.780 100 A CB 0.010 18.993 19.000 -0.028 0.000 1.061 100 A HN 0.570 nan 8.150 nan 0.000 0.505 101 V N 4.780 124.683 119.914 -0.019 0.000 2.313 101 V HA 0.169 4.276 4.120 -0.023 0.000 0.278 101 V C 0.045 176.135 176.094 -0.007 0.000 1.017 101 V CA -0.406 61.850 62.300 -0.073 0.000 0.823 101 V CB 0.950 32.679 31.823 -0.156 0.000 1.010 101 V HN 0.958 nan 8.190 nan 0.000 0.443 102 E N 2.795 122.898 120.200 -0.161 0.000 2.105 102 E HA 0.270 4.607 4.350 -0.023 0.000 0.285 102 E C 0.059 176.685 176.600 0.043 0.000 1.055 102 E CA -0.055 56.160 56.400 -0.308 0.000 0.843 102 E CB 1.178 30.153 29.700 -1.209 0.000 1.067 102 E HN 0.595 nan 8.360 nan 0.000 0.398 103 S N 2.825 118.784 115.700 0.432 0.000 2.452 103 S HA 0.444 4.900 4.470 -0.023 0.000 0.284 103 S C -0.093 174.877 174.600 0.618 0.000 1.171 103 S CA -0.765 57.750 58.200 0.525 0.000 1.064 103 S CB 0.608 64.148 63.200 0.567 0.000 0.967 103 S HN 0.543 nan 8.310 nan 0.000 0.484 104 A N 4.703 127.827 122.820 0.508 0.000 2.409 104 A HA 0.416 4.722 4.320 -0.023 0.000 0.262 104 A C 0.864 178.484 177.584 0.060 0.000 1.113 104 A CA -0.393 51.802 52.037 0.264 0.000 0.790 104 A CB 0.331 19.361 19.000 0.050 0.000 1.046 104 A HN 1.012 nan 8.150 nan 0.000 0.496 105 K N 0.623 120.969 120.400 -0.089 0.000 2.313 105 K HA 0.136 4.442 4.320 -0.023 0.000 0.197 105 K C 0.122 176.648 176.600 -0.123 0.000 1.061 105 K CA 0.889 57.128 56.287 -0.080 0.000 0.980 105 K CB 0.247 32.687 32.500 -0.101 0.000 0.888 105 K HN 0.629 nan 8.250 nan 0.000 0.502 106 K N 1.020 121.285 120.400 -0.225 0.000 2.443 106 K HA 0.313 4.619 4.320 -0.023 0.000 0.252 106 K C -1.395 175.038 176.600 -0.279 0.000 0.933 106 K CA -0.719 55.446 56.287 -0.205 0.000 0.792 106 K CB 2.541 34.920 32.500 -0.201 0.000 1.185 106 K HN -0.102 nan 8.250 nan 0.000 0.425 107 V N -1.200 118.610 119.914 -0.173 0.000 2.962 107 V HA 0.526 4.632 4.120 -0.023 0.000 0.313 107 V C 0.036 176.187 176.094 0.095 0.000 1.099 107 V CA -0.851 61.371 62.300 -0.130 0.000 0.971 107 V CB 1.881 33.584 31.823 -0.199 0.000 1.028 107 V HN 0.648 nan 8.190 nan 0.000 0.430 108 S N 1.673 117.536 115.700 0.272 0.000 2.579 108 S HA 0.205 4.661 4.470 -0.023 0.000 0.275 108 S C 1.595 176.342 174.600 0.246 0.000 1.345 108 S CA 0.199 58.547 58.200 0.247 0.000 1.031 108 S CB 1.271 64.637 63.200 0.277 0.000 0.892 108 S HN 1.433 nan 8.310 nan 0.000 0.529 109 S N 2.205 117.991 115.700 0.142 0.000 2.400 109 S HA -0.177 4.280 4.470 -0.023 0.000 0.232 109 S C 2.164 176.831 174.600 0.112 0.000 1.025 109 S CA 1.406 59.680 58.200 0.123 0.000 0.993 109 S CB -0.884 62.359 63.200 0.072 0.000 0.808 109 S HN 0.827 nan 8.310 nan 0.000 0.478 110 S N 1.564 117.290 115.700 0.043 0.000 2.374 110 S HA -0.158 4.298 4.470 -0.023 0.000 0.227 110 S C 1.556 176.128 174.600 -0.047 0.000 1.037 110 S CA 1.292 59.449 58.200 -0.071 0.000 1.024 110 S CB -0.942 62.126 63.200 -0.220 0.000 0.861 110 S HN 0.482 nan 8.310 nan 0.000 0.456 111 F N 2.187 122.267 119.950 0.217 0.000 2.128 111 F HA 0.059 4.572 4.527 -0.023 0.000 0.295 111 F C 3.063 179.095 175.800 0.386 0.000 1.100 111 F CA 1.522 59.732 58.000 0.350 0.000 1.260 111 F CB -1.411 37.864 39.000 0.458 0.000 1.009 111 F HN 0.177 nan 8.300 nan 0.000 0.476 112 T N -0.652 114.218 114.554 0.527 0.000 2.699 112 T HA -0.271 4.066 4.350 -0.023 0.000 0.268 112 T C 1.866 176.686 174.700 0.200 0.000 1.036 112 T CA 1.684 64.013 62.100 0.380 0.000 1.147 112 T CB -0.368 68.662 68.868 0.271 0.000 0.862 112 T HN 0.313 nan 8.240 nan 0.000 0.446 113 E N 0.626 120.916 120.200 0.151 0.000 2.338 113 E HA -0.111 4.226 4.350 -0.023 0.000 0.197 113 E C 0.161 176.794 176.600 0.055 0.000 1.007 113 E CA 0.435 56.880 56.400 0.076 0.000 0.849 113 E CB 0.092 29.820 29.700 0.046 0.000 0.774 113 E HN 0.255 nan 8.360 nan 0.000 0.506 114 D N 0.259 120.712 120.400 0.089 0.000 2.479 114 D HA 0.020 4.647 4.640 -0.023 0.000 0.218 114 D C 0.802 177.113 176.300 0.017 0.000 1.131 114 D CA -0.019 54.016 54.000 0.058 0.000 0.916 114 D CB 1.060 41.917 40.800 0.096 0.000 1.022 114 D HN 0.050 nan 8.370 nan 0.000 0.515 115 S N 0.898 116.582 115.700 -0.026 0.000 2.481 115 S HA -0.139 4.317 4.470 -0.023 0.000 0.231 115 S C 1.687 176.235 174.600 -0.087 0.000 0.996 115 S CA 1.124 59.277 58.200 -0.078 0.000 0.942 115 S CB -0.138 63.026 63.200 -0.059 0.000 0.768 115 S HN 0.421 nan 8.310 nan 0.000 0.520 116 T N -0.543 113.980 114.554 -0.051 0.000 3.067 116 T HA 0.378 4.714 4.350 -0.023 0.000 0.257 116 T C 0.569 175.242 174.700 -0.043 0.000 1.105 116 T CA -0.123 61.948 62.100 -0.049 0.000 1.104 116 T CB -0.520 68.325 68.868 -0.039 0.000 0.925 116 T HN 0.433 nan 8.240 nan 0.000 0.498 117 I N 2.444 123.000 120.570 -0.023 0.000 2.330 117 I HA 0.316 4.472 4.170 -0.023 0.000 0.289 117 I C -0.011 176.097 176.117 -0.014 0.000 1.001 117 I CA -0.737 60.566 61.300 0.006 0.000 1.193 117 I CB 1.710 39.761 38.000 0.084 0.000 1.345 117 I HN -0.035 nan 8.210 nan 0.000 0.461 118 D N 4.856 125.230 120.400 -0.044 0.000 2.350 118 D HA 0.234 4.860 4.640 -0.023 0.000 0.213 118 D C 0.833 177.172 176.300 0.066 0.000 1.031 118 D CA 0.495 54.486 54.000 -0.015 0.000 0.861 118 D CB 1.018 41.799 40.800 -0.032 0.000 0.926 118 D HN 0.778 nan 8.370 nan 0.000 0.520 119 G N -0.420 108.275 108.800 -0.174 0.000 2.327 119 G HA2 0.352 4.299 3.960 -0.023 0.000 0.291 119 G HA3 0.352 4.299 3.960 -0.023 0.000 0.291 119 G C -2.129 172.380 174.900 -0.652 0.000 1.290 119 G CA -0.883 43.811 45.100 -0.677 0.000 0.857 119 G HN 0.003 nan 8.290 nan 0.000 0.520 120 L N -0.497 120.163 121.223 -0.939 0.000 2.341 120 L HA 0.831 5.158 4.340 -0.023 0.000 0.267 120 L C -0.489 176.147 176.870 -0.390 0.000 1.009 120 L CA -0.737 53.791 54.840 -0.521 0.000 0.819 120 L CB 2.048 43.842 42.059 -0.442 0.000 1.323 120 L HN 0.621 nan 8.230 nan 0.000 0.425 121 L N 1.511 122.564 121.223 -0.283 0.000 2.353 121 L HA 0.689 5.015 4.340 -0.023 0.000 0.270 121 L C 0.154 176.818 176.870 -0.344 0.000 1.003 121 L CA -0.269 54.330 54.840 -0.402 0.000 0.862 121 L CB 1.095 42.711 42.059 -0.739 0.000 1.221 121 L HN 0.678 nan 8.230 nan 0.000 0.430 122 G N 4.402 113.091 108.800 -0.185 0.000 2.378 122 G HA2 0.389 4.335 3.960 -0.023 0.000 0.255 122 G HA3 0.389 4.335 3.960 -0.023 0.000 0.255 122 G C 0.115 174.943 174.900 -0.120 0.000 1.270 122 G CA -0.315 44.742 45.100 -0.071 0.000 0.876 122 G HN 0.699 nan 8.290 nan 0.000 0.521 123 L N 1.866 123.035 121.223 -0.090 0.000 3.229 123 L HA 0.317 4.643 4.340 -0.023 0.000 0.286 123 L C 1.538 178.506 176.870 0.163 0.000 1.239 123 L CA -0.316 54.461 54.840 -0.105 0.000 1.035 123 L CB 0.141 41.913 42.059 -0.480 0.000 1.408 123 L HN 0.630 nan 8.230 nan 0.000 0.593 124 A N -0.102 122.826 122.820 0.181 0.000 2.372 124 A HA 0.541 4.847 4.320 -0.023 0.000 0.271 124 A C -0.332 177.191 177.584 -0.102 0.000 1.470 124 A CA -0.090 52.050 52.037 0.171 0.000 0.827 124 A CB 0.031 19.180 19.000 0.249 0.000 1.405 124 A HN 0.068 nan 8.150 nan 0.000 0.536 125 F N -0.443 119.514 119.950 0.012 0.000 2.375 125 F HA 0.277 4.790 4.527 -0.023 0.000 0.333 125 F C 1.756 177.544 175.800 -0.020 0.000 1.104 125 F CA 0.346 58.327 58.000 -0.032 0.000 1.149 125 F CB 1.136 40.047 39.000 -0.147 0.000 1.190 125 F HN 0.423 nan 8.300 nan 0.000 0.533 126 S N 0.016 115.816 115.700 0.167 0.000 2.465 126 S HA -0.195 4.261 4.470 -0.023 0.000 0.241 126 S C 2.148 176.781 174.600 0.055 0.000 1.000 126 S CA 1.600 59.851 58.200 0.085 0.000 0.964 126 S CB -0.649 62.590 63.200 0.065 0.000 0.763 126 S HN 0.887 nan 8.310 nan 0.000 0.512 127 T N 0.362 114.949 114.554 0.055 0.000 2.977 127 T HA 0.053 4.389 4.350 -0.023 0.000 0.271 127 T C 1.372 176.063 174.700 -0.016 0.000 1.105 127 T CA 0.773 62.876 62.100 0.004 0.000 1.116 127 T CB -0.404 68.448 68.868 -0.027 0.000 0.878 127 T HN 0.356 nan 8.240 nan 0.000 0.509 128 L N 0.719 121.932 121.223 -0.016 0.000 2.567 128 L HA 0.230 4.556 4.340 -0.023 0.000 0.225 128 L C 1.405 178.281 176.870 0.010 0.000 1.119 128 L CA -0.287 54.533 54.840 -0.033 0.000 0.871 128 L CB -0.434 41.577 42.059 -0.080 0.000 1.036 128 L HN 0.358 nan 8.230 nan 0.000 0.459 129 N N 1.138 119.851 118.700 0.022 0.000 2.412 129 N HA -0.096 4.631 4.740 -0.023 0.000 0.254 129 N C 0.982 176.513 175.510 0.035 0.000 1.232 129 N CA 0.836 53.904 53.050 0.030 0.000 0.880 129 N CB 1.217 39.717 38.487 0.021 0.000 1.076 129 N HN 0.060 nan 8.380 nan 0.000 0.458 130 T N -0.137 114.452 114.554 0.058 0.000 3.086 130 T HA 0.104 4.441 4.350 -0.023 0.000 0.250 130 T C 0.675 175.438 174.700 0.105 0.000 1.074 130 T CA -0.327 61.821 62.100 0.080 0.000 0.988 130 T CB -0.158 68.776 68.868 0.110 0.000 0.988 130 T HN 0.147 nan 8.240 nan 0.000 0.530 131 V N 3.570 123.537 119.914 0.089 0.000 2.585 131 V HA 0.449 4.555 4.120 -0.023 0.000 0.296 131 V C 0.625 176.757 176.094 0.064 0.000 1.035 131 V CA -0.031 62.330 62.300 0.101 0.000 1.084 131 V CB 0.532 32.391 31.823 0.061 0.000 0.953 131 V HN 0.765 nan 8.190 nan 0.000 0.483 132 S N 6.358 122.097 115.700 0.064 0.000 2.542 132 S HA 0.652 5.108 4.470 -0.023 0.000 0.293 132 S C -2.832 171.782 174.600 0.023 0.000 1.089 132 S CA -1.704 56.515 58.200 0.032 0.000 0.961 132 S CB 2.561 65.772 63.200 0.020 0.000 1.062 132 S HN 0.508 nan 8.310 nan 0.000 0.483 133 P HA 0.313 nan 4.420 nan 0.000 0.218 133 P C -0.946 176.358 177.300 0.007 0.000 1.793 133 P CA 0.157 63.261 63.100 0.006 0.000 0.941 133 P CB -0.435 31.265 31.700 -0.001 0.000 1.919 134 Q N 0.534 120.340 119.800 0.010 0.000 2.359 134 Q HA 0.334 4.660 4.340 -0.023 0.000 0.274 134 Q C -0.967 175.037 176.000 0.007 0.000 1.074 134 Q CA -0.676 55.134 55.803 0.012 0.000 0.810 134 Q CB 1.840 30.583 28.738 0.009 0.000 1.342 134 Q HN 0.065 nan 8.270 nan 0.000 0.427 135 Q N 1.596 121.400 119.800 0.006 0.000 2.241 135 Q HA 0.474 4.800 4.340 -0.023 0.000 0.262 135 Q C -1.066 174.932 176.000 -0.002 0.000 1.014 135 Q CA -0.570 55.231 55.803 -0.003 0.000 0.885 135 Q CB 1.808 30.540 28.738 -0.011 0.000 1.311 135 Q HN 0.492 nan 8.270 nan 0.000 0.461 136 K N 0.612 121.007 120.400 -0.009 0.000 2.098 136 K HA 0.306 4.612 4.320 -0.023 0.000 0.257 136 K C 0.328 176.924 176.600 -0.005 0.000 0.999 136 K CA -0.290 55.993 56.287 -0.007 0.000 0.924 136 K CB 0.788 33.273 32.500 -0.026 0.000 1.028 136 K HN 0.700 nan 8.250 nan 0.000 0.466 137 T N -1.376 113.186 114.554 0.014 0.000 2.788 137 T HA 0.054 4.391 4.350 -0.023 0.000 0.287 137 T C 1.066 175.785 174.700 0.032 0.000 1.007 137 T CA -0.467 61.652 62.100 0.031 0.000 1.005 137 T CB 0.326 69.235 68.868 0.069 0.000 1.012 137 T HN 0.521 nan 8.240 nan 0.000 0.530 138 F N 0.892 120.772 119.950 -0.117 0.000 2.126 138 F HA -0.040 4.473 4.527 -0.023 0.000 0.299 138 F C 1.773 177.529 175.800 -0.073 0.000 1.096 138 F CA 1.441 59.348 58.000 -0.155 0.000 1.255 138 F CB -0.497 38.332 39.000 -0.285 0.000 0.997 138 F HN 0.646 nan 8.300 nan 0.000 0.479 139 F N 1.483 121.385 119.950 -0.079 0.000 2.146 139 F HA -0.140 4.374 4.527 -0.022 0.000 0.298 139 F C 2.131 177.892 175.800 -0.065 0.000 1.096 139 F CA 1.954 59.921 58.000 -0.055 0.000 1.275 139 F CB -1.025 38.036 39.000 0.102 0.000 1.008 139 F HN -0.067 nan 8.300 nan 0.000 0.480 140 D N 0.158 120.476 120.400 -0.137 0.000 2.123 140 D HA -0.188 4.439 4.640 -0.023 0.000 0.196 140 D C 1.950 178.104 176.300 -0.243 0.000 0.992 140 D CA 1.240 55.112 54.000 -0.213 0.000 0.833 140 D CB -0.450 40.313 40.800 -0.061 0.000 0.954 140 D HN 0.264 nan 8.370 nan 0.000 0.455 141 N N -0.146 118.411 118.700 -0.239 0.000 2.331 141 N HA -0.032 4.694 4.740 -0.023 0.000 0.180 141 N C 1.403 176.728 175.510 -0.309 0.000 1.019 141 N CA 0.904 53.807 53.050 -0.245 0.000 0.881 141 N CB 0.042 38.391 38.487 -0.231 0.000 0.972 141 N HN 0.129 nan 8.380 nan 0.000 0.435 142 A N 0.433 122.999 122.820 -0.424 0.000 2.095 142 A HA 0.074 4.380 4.320 -0.023 0.000 0.212 142 A C 2.033 179.474 177.584 -0.238 0.000 1.162 142 A CA 0.210 52.023 52.037 -0.373 0.000 0.753 142 A CB -0.008 18.672 19.000 -0.534 0.000 0.840 142 A HN 0.076 nan 8.150 nan 0.000 0.468 143 K N 0.201 120.406 120.400 -0.324 0.000 2.049 143 K HA -0.300 4.006 4.320 -0.023 0.000 0.219 143 K C 2.201 178.724 176.600 -0.128 0.000 1.056 143 K CA 1.829 57.932 56.287 -0.306 0.000 0.946 143 K CB -0.356 31.906 32.500 -0.396 0.000 0.723 143 K HN 0.446 nan 8.250 nan 0.000 0.453 144 A N 0.592 123.342 122.820 -0.116 0.000 1.892 144 A HA -0.199 4.107 4.320 -0.023 0.000 0.218 144 A C 2.066 179.630 177.584 -0.033 0.000 1.188 144 A CA 2.470 54.469 52.037 -0.062 0.000 0.631 144 A CB -0.639 18.323 19.000 -0.063 0.000 0.822 144 A HN 0.438 nan 8.150 nan 0.000 0.447 145 S N -0.441 115.233 115.700 -0.044 0.000 2.515 145 S HA 0.185 4.641 4.470 -0.023 0.000 0.231 145 S C 0.671 175.286 174.600 0.024 0.000 0.987 145 S CA -0.012 58.178 58.200 -0.017 0.000 0.936 145 S CB -0.454 62.725 63.200 -0.036 0.000 0.766 145 S HN 0.427 nan 8.310 nan 0.000 0.528 146 L N 2.256 123.505 121.223 0.044 0.000 2.439 146 L HA 0.141 4.468 4.340 -0.023 0.000 0.269 146 L C 1.079 178.023 176.870 0.123 0.000 1.179 146 L CA -0.492 54.421 54.840 0.123 0.000 0.828 146 L CB 0.354 42.529 42.059 0.193 0.000 1.106 146 L HN -0.002 nan 8.230 nan 0.000 0.467 147 D N 0.245 120.736 120.400 0.153 0.000 2.144 147 D HA -0.073 4.553 4.640 -0.023 0.000 0.199 147 D C 0.142 176.527 176.300 0.142 0.000 0.984 147 D CA 1.287 55.367 54.000 0.134 0.000 0.834 147 D CB 0.229 41.117 40.800 0.146 0.000 0.955 147 D HN 0.375 nan 8.370 nan 0.000 0.465 148 S N -0.444 115.369 115.700 0.188 0.000 2.547 148 S HA 0.335 4.791 4.470 -0.023 0.000 0.281 148 S C -2.647 172.092 174.600 0.232 0.000 1.118 148 S CA -1.112 57.198 58.200 0.182 0.000 0.947 148 S CB 2.825 66.137 63.200 0.186 0.000 1.053 148 S HN -0.059 nan 8.310 nan 0.000 0.482 149 P HA 0.161 nan 4.420 nan 0.000 0.231 149 P C -0.425 177.179 177.300 0.506 0.000 1.756 149 P CA 0.040 63.309 63.100 0.282 0.000 0.990 149 P CB -0.609 31.194 31.700 0.172 0.000 1.973 150 V N -0.412 119.802 119.914 0.501 0.000 3.114 150 V HA 0.875 4.982 4.120 -0.023 0.000 0.308 150 V C -1.170 175.068 176.094 0.240 0.000 1.168 150 V CA -1.531 60.962 62.300 0.322 0.000 1.015 150 V CB 2.332 34.230 31.823 0.124 0.000 1.050 150 V HN 0.127 nan 8.190 nan 0.000 0.433 151 F N 0.320 120.119 119.950 -0.253 0.000 2.588 151 F HA 0.955 5.469 4.527 -0.022 0.000 0.310 151 F C -0.338 175.185 175.800 -0.462 0.000 1.082 151 F CA -0.240 57.444 58.000 -0.528 0.000 0.929 151 F CB 1.698 40.089 39.000 -1.017 0.000 1.254 151 F HN 0.894 nan 8.300 nan 0.000 0.455 152 T N 0.468 114.830 114.554 -0.321 0.000 2.887 152 T HA 0.870 5.206 4.350 -0.023 0.000 0.288 152 T C -0.843 173.666 174.700 -0.318 0.000 1.021 152 T CA -0.593 61.236 62.100 -0.451 0.000 1.000 152 T CB 1.560 70.056 68.868 -0.620 0.000 1.034 152 T HN 1.304 nan 8.240 nan 0.000 0.467 153 A N 1.953 124.538 122.820 -0.392 0.000 2.304 153 A HA 0.640 4.946 4.320 -0.023 0.000 0.314 153 A C -0.532 176.775 177.584 -0.461 0.000 1.187 153 A CA -0.651 51.144 52.037 -0.402 0.000 0.810 153 A CB 0.857 19.782 19.000 -0.125 0.000 1.183 153 A HN 0.836 nan 8.150 nan 0.000 0.487 154 D N 3.391 123.530 120.400 -0.435 0.000 2.502 154 D HA 0.329 4.955 4.640 -0.023 0.000 0.301 154 D C -0.622 175.523 176.300 -0.259 0.000 1.202 154 D CA -0.086 53.790 54.000 -0.206 0.000 0.878 154 D CB 0.005 40.806 40.800 0.002 0.000 1.062 154 D HN 0.461 nan 8.370 nan 0.000 0.499 155 L N 1.199 122.235 121.223 -0.311 0.000 2.380 155 L HA 0.527 4.854 4.340 -0.023 0.000 0.273 155 L C 1.403 178.188 176.870 -0.141 0.000 1.138 155 L CA -0.580 54.018 54.840 -0.403 0.000 0.832 155 L CB 1.242 42.963 42.059 -0.564 0.000 1.124 155 L HN 0.226 nan 8.230 nan 0.000 0.454 156 G N 1.112 109.880 108.800 -0.053 0.000 2.451 156 G HA2 0.286 4.232 3.960 -0.023 0.000 0.303 156 G HA3 0.286 4.232 3.960 -0.023 0.000 0.303 156 G C -1.522 173.462 174.900 0.140 0.000 1.166 156 G CA -0.308 44.838 45.100 0.077 0.000 0.884 156 G HN 0.500 nan 8.290 nan 0.000 0.514 157 Y N 1.448 121.693 120.300 -0.092 0.000 2.454 157 Y HA 0.332 4.870 4.550 -0.019 0.000 0.345 157 Y C 0.496 176.304 175.900 -0.155 0.000 0.970 157 Y CA -0.671 57.234 58.100 -0.325 0.000 1.204 157 Y CB -0.230 37.810 38.460 -0.700 0.000 1.122 157 Y HN 0.784 nan 8.280 nan 0.000 0.514 158 H N 2.274 121.040 119.070 -0.507 0.000 2.820 158 H HA -0.138 4.406 4.556 -0.021 0.000 0.295 158 H C -0.408 174.796 175.328 -0.207 0.000 1.187 158 H CA 0.481 56.260 56.048 -0.447 0.000 1.144 158 H CB -1.531 27.818 29.762 -0.688 0.000 1.354 158 H HN 0.797 nan 8.280 nan 0.000 0.395 163 G N -0.834 107.959 108.800 -0.012 0.000 3.086 163 G HA2 0.765 4.712 3.960 -0.023 0.000 0.282 163 G HA3 0.765 4.712 3.960 -0.023 0.000 0.282 163 G C -1.628 173.202 174.900 -0.117 0.000 1.343 163 G CA -0.613 44.433 45.100 -0.091 0.000 0.895 163 G HN 0.551 nan 8.290 nan 0.000 0.557 164 T N -0.176 114.262 114.554 -0.194 0.000 2.952 164 T HA 0.479 4.815 4.350 -0.023 0.000 0.305 164 T C -1.864 172.669 174.700 -0.279 0.000 1.064 164 T CA -0.153 61.867 62.100 -0.133 0.000 1.008 164 T CB 1.467 70.324 68.868 -0.018 0.000 1.078 164 T HN 0.307 nan 8.240 nan 0.000 0.459 165 Y N 2.336 122.591 120.300 -0.076 0.000 2.334 165 Y HA 0.431 4.968 4.550 -0.020 0.000 0.336 165 Y C 0.665 176.528 175.900 -0.062 0.000 0.960 165 Y CA -0.761 57.271 58.100 -0.112 0.000 1.164 165 Y CB 1.016 39.446 38.460 -0.050 0.000 1.155 165 Y HN 0.574 nan 8.280 nan 0.000 0.478 166 N N 3.203 121.867 118.700 -0.061 0.000 2.361 166 N HA 0.550 5.276 4.740 -0.023 0.000 0.302 166 N C -1.694 173.704 175.510 -0.188 0.000 1.074 166 N CA -0.661 52.355 53.050 -0.056 0.000 0.850 166 N CB 1.368 39.618 38.487 -0.394 0.000 1.228 166 N HN 0.271 nan 8.380 nan 0.000 0.491 167 F N 0.373 120.465 119.950 0.236 0.000 2.493 167 F HA 0.472 4.986 4.527 -0.021 0.000 0.329 167 F C 1.161 177.184 175.800 0.371 0.000 1.126 167 F CA -0.317 57.866 58.000 0.305 0.000 0.937 167 F CB 2.002 41.202 39.000 0.332 0.000 1.146 167 F HN 0.699 nan 8.300 nan 0.000 0.442 168 G N 2.490 111.581 108.800 0.485 0.000 2.175 168 G HA2 -0.246 3.700 3.960 -0.023 0.000 0.244 168 G HA3 -0.246 3.700 3.960 -0.023 0.000 0.244 168 G C -0.379 174.806 174.900 0.475 0.000 0.982 168 G CA 0.190 45.559 45.100 0.448 0.000 0.641 168 G HN 1.025 nan 8.290 nan 0.000 0.527 169 F N -1.533 118.535 119.950 0.196 0.000 2.713 169 F HA 0.796 5.310 4.527 -0.023 0.000 0.311 169 F C -1.162 174.746 175.800 0.180 0.000 1.141 169 F CA -2.541 55.558 58.000 0.166 0.000 0.939 169 F CB 0.813 39.900 39.000 0.146 0.000 1.325 169 F HN 0.011 nan 8.300 nan 0.000 0.453 170 I N 2.409 123.070 120.570 0.152 0.000 2.354 170 I HA 0.221 4.377 4.170 -0.023 0.000 0.286 170 I C -0.800 175.452 176.117 0.225 0.000 1.007 170 I CA -0.422 60.963 61.300 0.141 0.000 1.167 170 I CB 1.134 39.279 38.000 0.242 0.000 1.320 170 I HN 0.538 nan 8.210 nan 0.000 0.458 171 D N 4.978 125.456 120.400 0.130 0.000 2.359 171 D HA 0.014 4.640 4.640 -0.023 0.000 0.250 171 D C 1.370 177.622 176.300 -0.080 0.000 1.264 171 D CA -0.029 54.050 54.000 0.131 0.000 0.911 171 D CB 0.989 41.857 40.800 0.114 0.000 1.056 171 D HN 0.633 nan 8.370 nan 0.000 0.499 172 T N -0.497 114.010 114.554 -0.078 0.000 3.163 172 T HA -0.122 4.215 4.350 -0.023 0.000 0.260 172 T C 1.519 175.835 174.700 -0.640 0.000 1.156 172 T CA 1.080 62.970 62.100 -0.350 0.000 1.072 172 T CB -0.281 68.511 68.868 -0.127 0.000 0.937 172 T HN 0.381 nan 8.240 nan 0.000 0.528 173 T N -2.152 112.161 114.554 -0.402 0.000 3.060 173 T HA 0.527 4.864 4.350 -0.023 0.000 0.249 173 T C 1.941 176.422 174.700 -0.366 0.000 1.079 173 T CA 0.233 62.128 62.100 -0.341 0.000 1.013 173 T CB -0.146 68.625 68.868 -0.162 0.000 0.975 173 T HN 0.380 nan 8.240 nan 0.000 0.518 174 A N 0.544 123.090 122.820 -0.455 0.000 2.208 174 A HA 0.463 4.770 4.320 -0.023 0.000 0.209 174 A C 0.517 177.888 177.584 -0.355 0.000 1.161 174 A CA -0.074 51.753 52.037 -0.350 0.000 0.782 174 A CB -0.499 18.311 19.000 -0.317 0.000 0.816 174 A HN 0.848 nan 8.150 nan 0.000 0.477 175 Y N -2.693 117.344 120.300 -0.440 0.000 2.669 175 Y HA 0.703 5.237 4.550 -0.026 0.000 0.335 175 Y C -0.188 175.599 175.900 -0.188 0.000 1.116 175 Y CA -0.935 56.976 58.100 -0.316 0.000 1.081 175 Y CB 0.507 38.711 38.460 -0.428 0.000 1.297 175 Y HN -0.010 nan 8.280 nan 0.000 0.484 176 T N -1.140 113.476 114.554 0.103 0.000 2.912 176 T HA 0.728 5.065 4.350 -0.023 0.000 0.288 176 T C 0.490 175.275 174.700 0.140 0.000 1.030 176 T CA -0.125 61.999 62.100 0.041 0.000 1.020 176 T CB 1.023 69.892 68.868 0.002 0.000 1.056 176 T HN 2.158 nan 8.240 nan 0.000 0.480 177 G N 1.947 110.793 108.800 0.076 0.000 2.552 177 G HA2 -0.123 3.824 3.960 -0.023 0.000 0.265 177 G HA3 -0.123 3.824 3.960 -0.023 0.000 0.265 177 G C -0.066 174.920 174.900 0.144 0.000 1.234 177 G CA -0.067 45.076 45.100 0.072 0.000 0.944 177 G HN 1.210 nan 8.290 nan 0.000 0.568 178 S N -0.528 115.211 115.700 0.065 0.000 2.681 178 S HA 0.706 5.163 4.470 -0.023 0.000 0.299 178 S C 0.427 174.966 174.600 -0.102 0.000 1.113 178 S CA -0.456 57.768 58.200 0.041 0.000 1.013 178 S CB 1.306 64.520 63.200 0.023 0.000 1.076 178 S HN 0.640 nan 8.310 nan 0.000 0.534 179 I N 1.975 122.430 120.570 -0.191 0.000 2.342 179 I HA 0.226 4.382 4.170 -0.023 0.000 0.291 179 I C -0.049 175.907 176.117 -0.268 0.000 1.010 179 I CA -0.190 60.890 61.300 -0.367 0.000 1.308 179 I CB 1.100 38.772 38.000 -0.547 0.000 1.400 179 I HN 0.398 nan 8.210 nan 0.000 0.488 180 T N 5.880 120.269 114.554 -0.276 0.000 2.733 180 T HA 0.390 4.726 4.350 -0.023 0.000 0.294 180 T C -0.514 174.049 174.700 -0.228 0.000 0.956 180 T CA -0.244 61.768 62.100 -0.148 0.000 0.987 180 T CB 0.120 68.938 68.868 -0.083 0.000 0.920 180 T HN 0.161 nan 8.240 nan 0.000 0.470 181 Y N 1.517 121.795 120.300 -0.037 0.000 2.320 181 Y HA 0.572 5.109 4.550 -0.021 0.000 0.324 181 Y C 1.051 176.955 175.900 0.007 0.000 1.190 181 Y CA -0.428 57.648 58.100 -0.040 0.000 1.215 181 Y CB 1.715 40.152 38.460 -0.038 0.000 1.221 181 Y HN 0.478 nan 8.280 nan 0.000 0.486 182 T N 1.379 116.033 114.554 0.167 0.000 2.916 182 T HA 0.725 5.061 4.350 -0.023 0.000 0.305 182 T C -0.267 174.549 174.700 0.193 0.000 1.119 182 T CA -0.513 61.690 62.100 0.172 0.000 1.008 182 T CB 0.674 69.659 68.868 0.196 0.000 1.129 182 T HN 0.868 nan 8.240 nan 0.000 0.480 183 A N 2.310 125.248 122.820 0.197 0.000 2.245 183 A HA 0.693 5.000 4.320 -0.023 0.000 0.279 183 A C 0.427 178.154 177.584 0.239 0.000 1.290 183 A CA 0.015 52.162 52.037 0.184 0.000 0.819 183 A CB -0.258 18.828 19.000 0.143 0.000 1.173 183 A HN 1.119 nan 8.150 nan 0.000 0.508 184 S N -2.699 113.085 115.700 0.139 0.000 2.603 184 S HA 0.447 4.903 4.470 -0.023 0.000 0.274 184 S C 0.076 174.650 174.600 -0.043 0.000 1.168 184 S CA 0.204 58.430 58.200 0.045 0.000 0.963 184 S CB 1.109 64.356 63.200 0.078 0.000 1.078 184 S HN 1.448 nan 8.310 nan 0.000 0.477 185 T N 1.729 116.159 114.554 -0.206 0.000 3.069 185 T HA 0.287 4.623 4.350 -0.023 0.000 0.252 185 T C 1.267 175.807 174.700 -0.266 0.000 1.053 185 T CA -0.176 61.654 62.100 -0.450 0.000 0.964 185 T CB -0.159 68.212 68.868 -0.828 0.000 1.005 185 T HN 0.629 nan 8.240 nan 0.000 0.532 186 K N 1.464 121.791 120.400 -0.122 0.000 2.089 186 K HA -0.148 4.158 4.320 -0.023 0.000 0.210 186 K C 2.194 178.764 176.600 -0.050 0.000 1.048 186 K CA 1.779 58.025 56.287 -0.069 0.000 0.926 186 K CB -0.115 32.374 32.500 -0.017 0.000 0.714 186 K HN 0.503 nan 8.250 nan 0.000 0.448 187 Q N -1.106 118.695 119.800 0.002 0.000 2.319 187 Q HA 0.093 4.419 4.340 -0.023 0.000 0.202 187 Q C 0.793 176.675 176.000 -0.196 0.000 0.896 187 Q CA 0.590 56.403 55.803 0.017 0.000 0.942 187 Q CB 1.317 30.205 28.738 0.249 0.000 1.083 187 Q HN 0.561 nan 8.270 nan 0.000 0.510 188 G N 0.881 109.563 108.800 -0.197 0.000 2.157 188 G HA2 -0.238 3.708 3.960 -0.023 0.000 0.239 188 G HA3 -0.238 3.708 3.960 -0.023 0.000 0.239 188 G C -0.213 174.628 174.900 -0.097 0.000 0.982 188 G CA -0.217 44.752 45.100 -0.219 0.000 0.650 188 G HN 0.212 nan 8.290 nan 0.000 0.527 189 F N -1.353 118.759 119.950 0.271 0.000 2.497 189 F HA 0.714 5.228 4.527 -0.022 0.000 0.331 189 F C 0.403 176.470 175.800 0.445 0.000 1.060 189 F CA -1.642 56.582 58.000 0.373 0.000 0.989 189 F CB 0.691 39.880 39.000 0.315 0.000 1.245 189 F HN 0.006 nan 8.300 nan 0.000 0.486 190 W N 1.847 123.591 121.300 0.739 0.000 1.371 190 W HA 0.234 4.881 4.660 -0.021 0.000 0.482 190 W C 0.204 177.051 176.519 0.547 0.000 0.640 190 W CA -0.204 57.517 57.345 0.626 0.000 2.164 190 W CB -0.400 29.379 29.460 0.531 0.000 1.613 190 W HN 0.331 nan 8.180 nan 0.000 0.212 191 E N 3.425 123.993 120.200 0.613 0.000 2.229 191 E HA 0.186 4.523 4.350 -0.023 0.000 0.283 191 E C -0.079 176.821 176.600 0.501 0.000 1.030 191 E CA -0.549 56.148 56.400 0.496 0.000 0.836 191 E CB 0.925 30.833 29.700 0.347 0.000 1.068 191 E HN 0.328 nan 8.360 nan 0.000 0.401 192 W N 2.347 123.757 121.300 0.183 0.000 3.039 192 W HA 0.530 5.176 4.660 -0.024 0.000 0.354 192 W C -1.648 174.923 176.519 0.087 0.000 1.206 192 W CA -1.123 56.297 57.345 0.125 0.000 1.134 192 W CB 0.470 30.000 29.460 0.116 0.000 1.493 192 W HN 0.246 nan 8.180 nan 0.000 0.591 193 T N 1.985 116.548 114.554 0.015 0.000 2.864 193 T HA 0.277 4.613 4.350 -0.023 0.000 0.299 193 T C -0.265 174.270 174.700 -0.275 0.000 1.011 193 T CA -0.211 61.759 62.100 -0.216 0.000 0.975 193 T CB 1.298 70.163 68.868 -0.006 0.000 0.962 193 T HN 0.524 nan 8.240 nan 0.000 0.448 194 S N 1.836 117.142 115.700 -0.656 0.000 2.576 194 S HA 0.198 4.655 4.470 -0.023 0.000 0.276 194 S C 1.577 176.200 174.600 0.037 0.000 1.339 194 S CA -0.179 57.843 58.200 -0.296 0.000 1.039 194 S CB 0.478 63.528 63.200 -0.250 0.000 0.902 194 S HN 0.824 nan 8.310 nan 0.000 0.516 195 T N 1.117 115.784 114.554 0.189 0.000 3.107 195 T HA 0.537 4.874 4.350 -0.023 0.000 0.249 195 T C 0.902 175.767 174.700 0.275 0.000 1.096 195 T CA 0.261 62.491 62.100 0.215 0.000 1.012 195 T CB -0.270 68.729 68.868 0.219 0.000 0.977 195 T HN 1.169 nan 8.240 nan 0.000 0.527 196 G N 0.586 109.536 108.800 0.252 0.000 2.352 196 G HA2 0.428 4.375 3.960 -0.023 0.000 0.283 196 G HA3 0.428 4.375 3.960 -0.023 0.000 0.283 196 G C -1.960 172.842 174.900 -0.164 0.000 1.308 196 G CA -0.500 44.545 45.100 -0.092 0.000 0.892 196 G HN 0.767 nan 8.290 nan 0.000 0.504 197 Y N -2.544 117.202 120.300 -0.922 0.000 2.689 197 Y HA 0.908 5.444 4.550 -0.023 0.000 0.333 197 Y C -0.471 174.999 175.900 -0.717 0.000 1.208 197 Y CA -1.127 56.594 58.100 -0.631 0.000 1.055 197 Y CB 1.128 39.353 38.460 -0.391 0.000 1.304 197 Y HN 1.948 nan 8.280 nan 0.000 0.455 198 A N 1.052 123.573 122.820 -0.497 0.000 2.486 198 A HA 0.761 5.067 4.320 -0.023 0.000 0.300 198 A C -2.060 175.383 177.584 -0.235 0.000 1.048 198 A CA -0.836 50.992 52.037 -0.349 0.000 0.696 198 A CB 1.643 20.568 19.000 -0.126 0.000 1.278 198 A HN 0.896 nan 8.150 nan 0.000 0.405 199 V N 2.521 122.392 119.914 -0.071 0.000 2.370 199 V HA 0.648 4.754 4.120 -0.023 0.000 0.283 199 V C 1.207 177.289 176.094 -0.020 0.000 1.023 199 V CA 0.813 63.141 62.300 0.046 0.000 0.857 199 V CB 0.193 32.077 31.823 0.102 0.000 0.985 199 V HN 2.270 nan 8.190 nan 0.000 0.443 200 G N 5.407 114.204 108.800 -0.006 0.000 2.596 200 G HA2 -0.283 3.663 3.960 -0.023 0.000 0.295 200 G HA3 -0.283 3.663 3.960 -0.023 0.000 0.295 200 G C 0.780 175.651 174.900 -0.048 0.000 1.240 200 G CA 0.332 45.409 45.100 -0.038 0.000 0.985 200 G HN 0.830 nan 8.290 nan 0.000 0.555 201 S N 1.813 117.483 115.700 -0.050 0.000 2.710 201 S HA 0.398 4.854 4.470 -0.023 0.000 0.224 201 S C 1.777 176.348 174.600 -0.048 0.000 0.948 201 S CA 1.031 59.202 58.200 -0.048 0.000 0.949 201 S CB 0.119 63.293 63.200 -0.043 0.000 0.778 201 S HN 1.146 nan 8.310 nan 0.000 0.498 202 G N 1.573 110.340 108.800 -0.055 0.000 2.632 202 G HA2 0.264 4.210 3.960 -0.023 0.000 0.183 202 G HA3 0.264 4.210 3.960 -0.023 0.000 0.183 202 G C 0.100 174.962 174.900 -0.064 0.000 1.592 202 G CA 0.363 45.426 45.100 -0.061 0.000 0.880 202 G HN 0.426 nan 8.290 nan 0.000 0.399 203 F N -0.809 119.027 119.950 -0.190 0.000 2.914 203 F HA 0.670 5.183 4.527 -0.023 0.000 0.379 203 F C -0.724 174.914 175.800 -0.270 0.000 1.324 203 F CA -0.937 56.915 58.000 -0.246 0.000 1.112 203 F CB 1.797 40.687 39.000 -0.183 0.000 1.574 203 F HN 0.216 nan 8.300 nan 0.000 0.483 204 S N 1.128 116.685 115.700 -0.239 0.000 2.750 204 S HA 0.511 4.968 4.470 -0.023 0.000 0.276 204 S C -1.108 173.469 174.600 -0.038 0.000 1.165 204 S CA -0.592 57.597 58.200 -0.019 0.000 1.047 204 S CB 1.230 64.505 63.200 0.125 0.000 1.056 204 S HN 0.722 nan 8.310 nan 0.000 0.481 205 T N 1.588 116.133 114.554 -0.014 0.000 3.097 205 T HA 0.425 4.761 4.350 -0.023 0.000 0.332 205 T C -1.001 173.734 174.700 0.057 0.000 1.269 205 T CA -0.370 61.749 62.100 0.031 0.000 1.076 205 T CB 1.170 70.071 68.868 0.055 0.000 1.209 205 T HN 0.360 nan 8.240 nan 0.000 0.474 206 S N 4.287 120.015 115.700 0.045 0.000 2.488 206 S HA 0.510 4.967 4.470 -0.023 0.000 0.278 206 S C 0.092 174.701 174.600 0.014 0.000 1.259 206 S CA -0.336 57.884 58.200 0.033 0.000 1.061 206 S CB -0.281 62.935 63.200 0.027 0.000 0.910 206 S HN 0.516 nan 8.310 nan 0.000 0.491 212 G N 1.327 110.069 108.800 -0.098 0.000 2.663 212 G HA2 0.637 4.584 3.960 -0.023 0.000 0.299 212 G HA3 0.637 4.584 3.960 -0.023 0.000 0.299 212 G C -1.217 173.785 174.900 0.170 0.000 1.372 212 G CA -0.655 44.495 45.100 0.083 0.000 0.781 212 G HN 0.805 nan 8.290 nan 0.000 0.491 213 I N -2.331 118.437 120.570 0.331 0.000 2.646 213 I HA 0.839 4.996 4.170 -0.023 0.000 0.299 213 I C 0.179 176.660 176.117 0.606 0.000 1.036 213 I CA -1.344 60.226 61.300 0.451 0.000 1.074 213 I CB 2.403 40.544 38.000 0.235 0.000 1.258 213 I HN 0.674 nan 8.210 nan 0.000 0.430 214 A N 3.547 126.770 122.820 0.673 0.000 2.350 214 A HA 0.376 4.682 4.320 -0.023 0.000 0.293 214 A C -0.666 177.220 177.584 0.504 0.000 1.231 214 A CA -0.016 52.352 52.037 0.552 0.000 0.883 214 A CB -0.170 19.015 19.000 0.309 0.000 1.133 214 A HN 0.734 nan 8.150 nan 0.000 0.533 215 D N 2.690 123.340 120.400 0.416 0.000 2.421 215 D HA 0.229 4.856 4.640 -0.023 0.000 0.254 215 D C 1.351 177.828 176.300 0.296 0.000 1.238 215 D CA 0.271 54.476 54.000 0.343 0.000 0.919 215 D CB 1.100 42.067 40.800 0.278 0.000 1.152 215 D HN 0.462 nan 8.370 nan 0.000 0.552 216 T N -0.197 114.520 114.554 0.272 0.000 2.962 216 T HA 0.005 4.342 4.350 -0.023 0.000 0.270 216 T C 1.713 176.562 174.700 0.248 0.000 1.088 216 T CA 0.805 63.054 62.100 0.249 0.000 1.127 216 T CB 0.014 69.030 68.868 0.248 0.000 0.883 216 T HN 0.308 nan 8.240 nan 0.000 0.493 217 G N 0.476 109.412 108.800 0.227 0.000 2.920 217 G HA2 0.248 4.195 3.960 -0.023 0.000 0.208 217 G HA3 0.248 4.195 3.960 -0.023 0.000 0.208 217 G C 0.266 175.278 174.900 0.186 0.000 1.159 217 G CA -0.074 45.144 45.100 0.197 0.000 0.784 217 G HN 0.506 nan 8.290 nan 0.000 0.535 218 T N 0.177 114.857 114.554 0.211 0.000 2.807 218 T HA 0.365 4.702 4.350 -0.023 0.000 0.279 218 T C 1.329 176.162 174.700 0.221 0.000 0.993 218 T CA -0.390 61.833 62.100 0.206 0.000 0.970 218 T CB 1.934 70.930 68.868 0.214 0.000 0.950 218 T HN -0.013 nan 8.240 nan 0.000 0.441 219 T N 3.235 117.902 114.554 0.189 0.000 2.701 219 T HA 0.080 4.417 4.350 -0.023 0.000 0.263 219 T C 1.038 175.793 174.700 0.092 0.000 1.040 219 T CA 1.025 63.221 62.100 0.160 0.000 1.147 219 T CB -0.122 68.792 68.868 0.076 0.000 0.865 219 T HN 0.343 nan 8.240 nan 0.000 0.426 220 L N 0.316 121.535 121.223 -0.005 0.000 2.440 220 L HA 0.581 4.908 4.340 -0.023 0.000 0.262 220 L C -0.459 176.285 176.870 -0.209 0.000 1.072 220 L CA -1.234 53.463 54.840 -0.238 0.000 0.798 220 L CB 0.455 42.197 42.059 -0.529 0.000 1.307 220 L HN 0.102 nan 8.230 nan 0.000 0.475 221 L N 0.755 121.735 121.223 -0.404 0.000 2.276 221 L HA 0.375 4.702 4.340 -0.023 0.000 0.286 221 L C -1.329 175.187 176.870 -0.589 0.000 1.024 221 L CA 0.030 54.625 54.840 -0.409 0.000 0.826 221 L CB 0.315 42.120 42.059 -0.424 0.000 1.211 221 L HN 0.178 nan 8.230 nan 0.000 0.422 222 Y N 6.026 126.144 120.300 -0.303 0.000 2.369 222 Y HA 0.622 5.159 4.550 -0.021 0.000 0.337 222 Y C -0.197 175.498 175.900 -0.341 0.000 0.961 222 Y CA -0.409 57.539 58.100 -0.253 0.000 1.186 222 Y CB 1.134 39.502 38.460 -0.154 0.000 1.139 222 Y HN 0.460 nan 8.280 nan 0.000 0.494 223 L N 4.891 125.979 121.223 -0.224 0.000 2.283 223 L HA 0.640 4.966 4.340 -0.023 0.000 0.259 223 L C -2.512 174.264 176.870 -0.157 0.000 1.027 223 L CA -2.761 51.915 54.840 -0.273 0.000 0.828 223 L CB 2.420 44.233 42.059 -0.410 0.000 1.380 223 L HN 0.315 nan 8.230 nan 0.000 0.425 224 P HA 0.015 nan 4.420 nan 0.000 0.267 224 P C 0.037 177.298 177.300 -0.065 0.000 1.200 224 P CA 0.037 63.089 63.100 -0.081 0.000 0.772 224 P CB 0.722 32.375 31.700 -0.077 0.000 0.855 225 A N 2.903 125.718 122.820 -0.009 0.000 1.927 225 A HA -0.247 4.059 4.320 -0.023 0.000 0.220 225 A C 2.022 179.619 177.584 0.021 0.000 1.185 225 A CA 2.816 54.874 52.037 0.035 0.000 0.639 225 A CB -2.133 16.901 19.000 0.056 0.000 0.820 225 A HN 0.653 nan 8.150 nan 0.000 0.451 226 T N -2.467 112.086 114.554 -0.001 0.000 2.746 226 T HA -0.119 4.218 4.350 -0.023 0.000 0.267 226 T C 1.699 176.377 174.700 -0.035 0.000 1.039 226 T CA 1.598 63.701 62.100 0.006 0.000 1.142 226 T CB -0.884 67.993 68.868 0.015 0.000 0.866 226 T HN 0.112 nan 8.240 nan 0.000 0.444 227 V N 1.380 121.207 119.914 -0.145 0.000 2.307 227 V HA -0.107 3.999 4.120 -0.023 0.000 0.245 227 V C 2.967 178.929 176.094 -0.219 0.000 1.045 227 V CA 1.299 63.396 62.300 -0.339 0.000 1.024 227 V CB -0.701 30.771 31.823 -0.585 0.000 0.651 227 V HN 0.385 nan 8.190 nan 0.000 0.449 228 V N -0.350 119.451 119.914 -0.189 0.000 2.343 228 V HA -0.250 3.857 4.120 -0.023 0.000 0.247 228 V C 2.660 178.684 176.094 -0.117 0.000 1.051 228 V CA 2.325 64.513 62.300 -0.187 0.000 1.036 228 V CB -0.676 31.070 31.823 -0.128 0.000 0.654 228 V HN 0.606 nan 8.190 nan 0.000 0.451 229 S N -0.099 115.592 115.700 -0.014 0.000 2.382 229 S HA -0.160 4.296 4.470 -0.023 0.000 0.228 229 S C 2.112 176.745 174.600 0.056 0.000 1.027 229 S CA 1.520 59.764 58.200 0.073 0.000 0.991 229 S CB -0.295 62.983 63.200 0.131 0.000 0.823 229 S HN 0.615 nan 8.310 nan 0.000 0.469 230 A N -0.226 122.620 122.820 0.043 0.000 1.969 230 A HA -0.011 4.296 4.320 -0.023 0.000 0.218 230 A C 1.956 179.557 177.584 0.029 0.000 1.169 230 A CA 1.475 53.551 52.037 0.065 0.000 0.635 230 A CB -0.945 18.138 19.000 0.138 0.000 0.810 230 A HN 0.761 nan 8.150 nan 0.000 0.445 231 Y N -1.179 119.032 120.300 -0.148 0.000 2.130 231 Y HA -0.186 4.349 4.550 -0.026 0.000 0.287 231 Y C 2.026 177.693 175.900 -0.388 0.000 1.124 231 Y CA 1.774 59.692 58.100 -0.303 0.000 1.118 231 Y CB -0.519 37.609 38.460 -0.554 0.000 0.994 231 Y HN 0.409 nan 8.280 nan 0.000 0.497 232 W N 0.053 121.240 121.300 -0.189 0.000 2.525 232 W HA -0.007 4.642 4.660 -0.018 0.000 0.259 232 W C 2.454 178.883 176.519 -0.151 0.000 1.253 232 W CA 0.866 58.068 57.345 -0.238 0.000 1.262 232 W CB -0.339 28.939 29.460 -0.303 0.000 1.122 232 W HN 0.173 nan 8.180 nan 0.000 0.607 233 A N -0.293 122.563 122.820 0.059 0.000 2.121 233 A HA -0.173 4.134 4.320 -0.023 0.000 0.218 233 A C 1.836 179.408 177.584 -0.020 0.000 1.154 233 A CA 1.045 53.113 52.037 0.051 0.000 0.679 233 A CB -0.267 18.758 19.000 0.042 0.000 0.795 233 A HN 0.180 nan 8.150 nan 0.000 0.458 234 Q N -0.536 119.182 119.800 -0.136 0.000 2.360 234 Q HA 0.165 4.492 4.340 -0.023 0.000 0.202 234 Q C -0.430 175.477 176.000 -0.154 0.000 0.915 234 Q CA 0.328 56.029 55.803 -0.170 0.000 0.943 234 Q CB 0.279 28.858 28.738 -0.264 0.000 1.064 234 Q HN 0.367 nan 8.270 nan 0.000 0.511 235 V N 2.019 121.888 119.914 -0.076 0.000 2.350 235 V HA 0.215 4.321 4.120 -0.023 0.000 0.285 235 V C 0.018 176.176 176.094 0.107 0.000 1.014 235 V CA -0.815 61.496 62.300 0.019 0.000 0.831 235 V CB 1.540 33.437 31.823 0.123 0.000 1.000 235 V HN 0.098 nan 8.190 nan 0.000 0.433 236 S N 3.025 118.774 115.700 0.082 0.000 2.537 236 S HA 0.472 4.928 4.470 -0.023 0.000 0.286 236 S C 0.897 175.572 174.600 0.125 0.000 1.299 236 S CA 0.218 58.471 58.200 0.088 0.000 1.067 236 S CB 0.693 63.931 63.200 0.065 0.000 0.864 236 S HN 2.012 nan 8.310 nan 0.000 0.494 237 G N 2.197 111.062 108.800 0.109 0.000 2.898 237 G HA2 0.039 3.985 3.960 -0.023 0.000 0.267 237 G HA3 0.039 3.985 3.960 -0.023 0.000 0.267 237 G C -0.516 174.461 174.900 0.128 0.000 1.061 237 G CA -0.257 44.906 45.100 0.105 0.000 1.230 237 G HN 1.342 nan 8.290 nan 0.000 0.569 238 K N -2.150 118.277 120.400 0.046 0.000 3.529 238 K HA 0.425 4.731 4.320 -0.023 0.000 0.412 238 K C -0.931 175.510 176.600 -0.265 0.000 1.132 238 K CA -0.391 55.882 56.287 -0.022 0.000 0.912 238 K CB -0.133 32.346 32.500 -0.035 0.000 1.396 238 K HN 0.961 nan 8.250 nan 0.000 0.478 239 S N 0.921 116.327 115.700 -0.490 0.000 2.465 239 S HA 0.341 4.798 4.470 -0.023 0.000 0.279 239 S C -0.646 173.752 174.600 -0.336 0.000 1.201 239 S CA -0.133 57.628 58.200 -0.731 0.000 1.053 239 S CB 0.520 63.189 63.200 -0.884 0.000 0.953 239 S HN 0.600 nan 8.310 nan 0.000 0.488 240 S N 3.791 119.344 115.700 -0.245 0.000 2.437 240 S HA 0.337 4.794 4.470 -0.023 0.000 0.305 240 S C 1.248 175.795 174.600 -0.089 0.000 1.109 240 S CA -0.342 57.783 58.200 -0.125 0.000 1.099 240 S CB 1.150 64.306 63.200 -0.072 0.000 1.004 240 S HN 0.796 nan 8.310 nan 0.000 0.475 241 S N 4.086 119.743 115.700 -0.072 0.000 2.383 241 S HA -0.125 4.331 4.470 -0.023 0.000 0.227 241 S C 1.932 176.515 174.600 -0.029 0.000 1.026 241 S CA 1.196 59.367 58.200 -0.048 0.000 0.981 241 S CB -0.934 62.240 63.200 -0.042 0.000 0.818 241 S HN 0.897 nan 8.310 nan 0.000 0.472 242 S N 2.130 117.814 115.700 -0.027 0.000 2.383 242 S HA -0.036 4.420 4.470 -0.023 0.000 0.227 242 S C 1.963 176.555 174.600 -0.013 0.000 1.026 242 S CA 0.944 59.132 58.200 -0.020 0.000 0.981 242 S CB -0.900 62.288 63.200 -0.021 0.000 0.818 242 S HN 0.733 nan 8.310 nan 0.000 0.472 243 V N 0.116 120.030 119.914 0.000 0.000 3.590 243 V HA 0.559 4.665 4.120 -0.023 0.000 0.265 243 V C 1.045 177.171 176.094 0.055 0.000 1.239 243 V CA 0.627 62.939 62.300 0.020 0.000 1.117 243 V CB -0.784 31.073 31.823 0.057 0.000 0.818 243 V HN 0.890 nan 8.190 nan 0.000 0.451 244 G N -0.495 108.333 108.800 0.047 0.000 2.341 244 G HA2 0.364 4.311 3.960 -0.023 0.000 0.278 244 G HA3 0.364 4.311 3.960 -0.023 0.000 0.278 244 G C 0.632 175.617 174.900 0.142 0.000 1.111 244 G CA 0.099 45.237 45.100 0.064 0.000 0.982 244 G HN 2.170 nan 8.290 nan 0.000 0.502 245 G N -1.538 107.299 108.800 0.061 0.000 2.356 245 G HA2 0.493 4.439 3.960 -0.023 0.000 0.300 245 G HA3 0.493 4.439 3.960 -0.023 0.000 0.300 245 G C -0.724 174.047 174.900 -0.214 0.000 1.331 245 G CA -0.584 44.518 45.100 0.004 0.000 0.905 245 G HN 0.836 nan 8.290 nan 0.000 0.587 246 Y N 0.158 120.221 120.300 -0.394 0.000 2.402 246 Y HA 0.424 4.961 4.550 -0.021 0.000 0.333 246 Y C 1.270 176.755 175.900 -0.691 0.000 1.076 246 Y CA 0.505 58.223 58.100 -0.637 0.000 1.299 246 Y CB 1.256 39.028 38.460 -1.146 0.000 1.197 246 Y HN 0.640 nan 8.280 nan 0.000 0.517 247 V N 2.341 122.060 119.914 -0.325 0.000 2.960 247 V HA 0.850 4.957 4.120 -0.023 0.000 0.315 247 V C -0.944 175.104 176.094 -0.077 0.000 1.087 247 V CA -1.285 60.902 62.300 -0.188 0.000 0.982 247 V CB 2.037 33.813 31.823 -0.079 0.000 1.039 247 V HN 0.589 nan 8.190 nan 0.000 0.437 248 F N -0.355 119.515 119.950 -0.135 0.000 2.645 248 F HA 0.975 5.489 4.527 -0.021 0.000 0.310 248 F C -3.221 172.606 175.800 0.045 0.000 1.102 248 F CA -3.056 54.932 58.000 -0.021 0.000 0.952 248 F CB 1.097 40.148 39.000 0.085 0.000 1.326 248 F HN 0.336 nan 8.300 nan 0.000 0.456 249 P HA 0.125 nan 4.420 nan 0.000 0.266 249 P C 0.440 177.748 177.300 0.013 0.000 1.215 249 P CA -0.082 63.031 63.100 0.021 0.000 0.763 249 P CB 0.573 32.338 31.700 0.109 0.000 0.806 250 c N 2.010 120.526 118.600 -0.140 0.000 2.401 250 c HA -0.139 4.417 4.570 -0.023 0.000 0.286 250 c C 2.437 176.599 174.090 0.120 0.000 1.332 250 c CA 1.898 58.184 56.329 -0.071 0.000 1.795 250 c CB -1.822 40.646 42.510 -0.070 0.000 1.922 250 c HN 0.639 nan 8.230 nan 0.000 0.520 251 S N 0.473 116.242 115.700 0.115 0.000 2.562 251 S HA 0.327 4.784 4.470 -0.023 0.000 0.221 251 S C 0.739 175.439 174.600 0.167 0.000 0.975 251 S CA 0.487 58.761 58.200 0.123 0.000 0.918 251 S CB -0.208 63.041 63.200 0.082 0.000 0.772 251 S HN 0.581 nan 8.310 nan 0.000 0.531 252 A N 2.186 125.162 122.820 0.259 0.000 2.351 252 A HA 0.542 4.849 4.320 -0.023 0.000 0.257 252 A C 0.502 178.210 177.584 0.207 0.000 1.087 252 A CA -0.328 51.857 52.037 0.247 0.000 0.798 252 A CB 0.049 19.250 19.000 0.336 0.000 1.033 252 A HN 0.472 nan 8.150 nan 0.000 0.488 253 T N 1.329 115.949 114.554 0.110 0.000 2.749 253 T HA 0.553 4.890 4.350 -0.023 0.000 0.287 253 T C -0.184 174.510 174.700 -0.010 0.000 0.970 253 T CA -0.385 61.752 62.100 0.060 0.000 0.980 253 T CB 0.289 69.179 68.868 0.038 0.000 0.924 253 T HN 0.405 nan 8.240 nan 0.000 0.456 254 L N 5.288 126.492 121.223 -0.033 0.000 2.305 254 L HA 0.422 4.748 4.340 -0.023 0.000 0.281 254 L C -1.695 175.128 176.870 -0.079 0.000 1.085 254 L CA -2.147 52.625 54.840 -0.113 0.000 0.813 254 L CB 0.549 42.541 42.059 -0.113 0.000 1.157 254 L HN 0.438 nan 8.230 nan 0.000 0.436 255 P HA 0.135 nan 4.420 nan 0.000 0.274 255 P C -0.486 176.845 177.300 0.052 0.000 1.237 255 P CA -0.526 62.525 63.100 -0.082 0.000 0.793 255 P CB 1.048 32.638 31.700 -0.183 0.000 0.977 256 S N 1.158 116.879 115.700 0.035 0.000 2.608 256 S HA 0.436 4.893 4.470 -0.023 0.000 0.261 256 S C -0.478 174.239 174.600 0.195 0.000 1.314 256 S CA -0.383 57.853 58.200 0.060 0.000 0.992 256 S CB 0.126 63.310 63.200 -0.028 0.000 0.935 256 S HN 0.453 nan 8.310 nan 0.000 0.564 257 F N 0.260 120.209 119.950 -0.002 0.000 2.518 257 F HA 0.501 5.015 4.527 -0.022 0.000 0.323 257 F C -0.528 175.311 175.800 0.065 0.000 1.129 257 F CA -0.302 57.714 58.000 0.026 0.000 0.920 257 F CB 1.972 40.892 39.000 -0.133 0.000 1.160 257 F HN 0.654 nan 8.300 nan 0.000 0.440 258 T N 7.293 121.568 114.554 -0.464 0.000 2.794 258 T HA 0.516 4.852 4.350 -0.023 0.000 0.280 258 T C -0.967 173.610 174.700 -0.205 0.000 0.987 258 T CA -0.240 61.713 62.100 -0.244 0.000 0.993 258 T CB 0.526 69.314 68.868 -0.132 0.000 0.939 258 T HN 0.412 nan 8.240 nan 0.000 0.449 259 F N 0.237 120.196 119.950 0.015 0.000 2.522 259 F HA 0.863 5.380 4.527 -0.017 0.000 0.324 259 F C 0.274 176.193 175.800 0.197 0.000 1.077 259 F CA -1.459 56.646 58.000 0.175 0.000 0.944 259 F CB 0.943 40.176 39.000 0.388 0.000 1.175 259 F HN 0.597 nan 8.300 nan 0.000 0.468 260 G N 1.330 110.407 108.800 0.461 0.000 2.356 260 G HA2 0.537 4.483 3.960 -0.023 0.000 0.298 260 G HA3 0.537 4.483 3.960 -0.023 0.000 0.298 260 G C -1.594 173.459 174.900 0.254 0.000 1.145 260 G CA -0.811 44.468 45.100 0.298 0.000 0.850 260 G HN 0.711 nan 8.290 nan 0.000 0.487 261 V N 3.038 122.985 119.914 0.055 0.000 2.357 261 V HA 0.637 4.744 4.120 -0.023 0.000 0.281 261 V C 1.123 177.239 176.094 0.037 0.000 1.015 261 V CA 0.403 62.740 62.300 0.061 0.000 0.827 261 V CB 0.103 31.819 31.823 -0.178 0.000 1.018 261 V HN 1.558 nan 8.190 nan 0.000 0.432 262 G N 5.307 114.170 108.800 0.105 0.000 2.629 262 G HA2 -0.324 3.623 3.960 -0.023 0.000 0.313 262 G HA3 -0.324 3.623 3.960 -0.023 0.000 0.313 262 G C 0.997 175.898 174.900 0.001 0.000 1.217 262 G CA 0.694 45.831 45.100 0.061 0.000 0.994 262 G HN 0.871 nan 8.290 nan 0.000 0.549 263 S N 1.259 116.936 115.700 -0.038 0.000 2.575 263 S HA 0.605 5.061 4.470 -0.023 0.000 0.215 263 S C 1.002 175.510 174.600 -0.154 0.000 0.966 263 S CA 1.040 59.181 58.200 -0.097 0.000 0.911 263 S CB 0.400 63.556 63.200 -0.073 0.000 0.780 263 S HN 1.460 nan 8.310 nan 0.000 0.514 264 A N 2.311 125.051 122.820 -0.133 0.000 2.252 264 A HA 0.764 5.070 4.320 -0.023 0.000 0.305 264 A C 0.134 177.583 177.584 -0.226 0.000 1.097 264 A CA -0.657 51.280 52.037 -0.168 0.000 0.849 264 A CB 0.677 19.596 19.000 -0.134 0.000 1.142 264 A HN 0.215 nan 8.150 nan 0.000 0.499 265 R N 0.461 120.812 120.500 -0.250 0.000 2.628 265 R HA 0.472 4.799 4.340 -0.023 0.000 0.288 265 R C -1.547 174.545 176.300 -0.347 0.000 0.980 265 R CA -0.575 55.347 56.100 -0.297 0.000 0.891 265 R CB 1.463 31.594 30.300 -0.281 0.000 1.188 265 R HN 0.564 nan 8.270 nan 0.000 0.450 266 I N 3.191 123.417 120.570 -0.573 0.000 2.339 266 I HA 0.295 4.452 4.170 -0.023 0.000 0.290 266 I C 0.149 175.991 176.117 -0.458 0.000 0.994 266 I CA -0.901 60.032 61.300 -0.612 0.000 1.191 266 I CB 1.805 39.152 38.000 -1.088 0.000 1.343 266 I HN 0.188 nan 8.210 nan 0.000 0.458 267 V N 7.438 127.206 119.914 -0.243 0.000 2.370 267 V HA 0.398 4.504 4.120 -0.023 0.000 0.279 267 V C 0.372 176.393 176.094 -0.123 0.000 1.029 267 V CA -0.553 61.656 62.300 -0.152 0.000 0.870 267 V CB 1.734 33.472 31.823 -0.142 0.000 0.984 267 V HN 0.420 nan 8.190 nan 0.000 0.451 268 I N 7.440 127.989 120.570 -0.036 0.000 2.297 268 I HA 0.310 4.466 4.170 -0.023 0.000 0.291 268 I C -2.267 173.696 176.117 -0.257 0.000 1.033 268 I CA -1.899 59.332 61.300 -0.115 0.000 1.253 268 I CB 1.455 39.528 38.000 0.122 0.000 1.396 268 I HN 0.394 nan 8.210 nan 0.000 0.476 269 P HA 0.014 nan 4.420 nan 0.000 0.267 269 P C 1.090 178.238 177.300 -0.254 0.000 1.200 269 P CA 0.051 62.888 63.100 -0.439 0.000 0.772 269 P CB 0.815 32.126 31.700 -0.650 0.000 0.855 270 G N 2.039 110.777 108.800 -0.104 0.000 2.450 270 G HA2 -0.274 3.673 3.960 -0.023 0.000 0.220 270 G HA3 -0.274 3.673 3.960 -0.023 0.000 0.220 270 G C 1.060 175.977 174.900 0.029 0.000 1.130 270 G CA 0.630 45.720 45.100 -0.017 0.000 0.760 270 G HN 0.398 nan 8.290 nan 0.000 0.557 271 D N -0.351 120.064 120.400 0.026 0.000 2.182 271 D HA -0.095 4.532 4.640 -0.023 0.000 0.201 271 D C 1.956 178.357 176.300 0.169 0.000 0.986 271 D CA 0.619 54.685 54.000 0.111 0.000 0.847 271 D CB -0.223 40.634 40.800 0.095 0.000 0.942 271 D HN 0.375 nan 8.370 nan 0.000 0.467 272 Y N 0.103 120.275 120.300 -0.214 0.000 2.421 272 Y HA 0.024 4.563 4.550 -0.018 0.000 0.292 272 Y C 2.064 178.004 175.900 0.067 0.000 1.136 272 Y CA 0.083 58.097 58.100 -0.143 0.000 1.255 272 Y CB -0.536 37.829 38.460 -0.159 0.000 0.991 272 Y HN 0.061 nan 8.280 nan 0.000 0.552 273 I N -0.739 119.973 120.570 0.238 0.000 3.793 273 I HA -0.033 4.124 4.170 -0.023 0.000 0.315 273 I C 0.310 176.675 176.117 0.414 0.000 1.275 273 I CA 0.267 61.724 61.300 0.261 0.000 1.214 273 I CB 0.031 38.042 38.000 0.019 0.000 1.018 273 I HN -0.096 nan 8.210 nan 0.000 0.439 274 D N 0.479 121.085 120.400 0.344 0.000 2.316 274 D HA 0.099 4.725 4.640 -0.023 0.000 0.245 274 D C -0.111 176.374 176.300 0.308 0.000 1.171 274 D CA -0.135 54.149 54.000 0.472 0.000 0.856 274 D CB 0.672 41.716 40.800 0.406 0.000 1.090 274 D HN -0.001 nan 8.370 nan 0.000 0.476 275 F N 2.316 122.509 119.950 0.404 0.000 2.708 275 F HA 0.355 4.868 4.527 -0.022 0.000 0.300 275 F C 1.417 177.365 175.800 0.247 0.000 1.118 275 F CA 0.315 58.507 58.000 0.320 0.000 1.307 275 F CB 0.321 39.537 39.000 0.360 0.000 0.986 275 F HN 0.610 nan 8.300 nan 0.000 0.522 276 G N 1.037 110.005 108.800 0.280 0.000 2.855 276 G HA2 -0.211 3.736 3.960 -0.023 0.000 0.352 276 G HA3 -0.211 3.736 3.960 -0.023 0.000 0.352 276 G C -2.844 172.117 174.900 0.103 0.000 1.415 276 G CA -1.485 43.704 45.100 0.148 0.000 0.871 276 G HN 0.008 nan 8.290 nan 0.000 0.543 277 P HA 0.180 nan 4.420 nan 0.000 0.265 277 P C 1.603 178.915 177.300 0.020 0.000 1.193 277 P CA 0.378 63.478 63.100 0.001 0.000 0.765 277 P CB 0.233 31.928 31.700 -0.008 0.000 0.823 278 I N -0.844 119.733 120.570 0.010 0.000 2.454 278 I HA -0.068 4.088 4.170 -0.023 0.000 0.254 278 I C 0.446 176.543 176.117 -0.034 0.000 1.156 278 I CA 1.432 62.728 61.300 -0.005 0.000 1.433 278 I CB -0.045 37.959 38.000 0.006 0.000 1.082 278 I HN 0.091 nan 8.210 nan 0.000 0.432 279 S N -0.290 115.396 115.700 -0.024 0.000 2.550 279 S HA 0.363 4.819 4.470 -0.023 0.000 0.270 279 S C -0.376 174.213 174.600 -0.019 0.000 1.145 279 S CA -0.572 57.613 58.200 -0.026 0.000 0.852 279 S CB 1.913 65.096 63.200 -0.027 0.000 1.119 279 S HN 0.287 nan 8.310 nan 0.000 0.465 280 T N 2.107 116.650 114.554 -0.019 0.000 2.866 280 T HA 0.386 4.723 4.350 -0.023 0.000 0.293 280 T C 1.132 175.823 174.700 -0.015 0.000 1.005 280 T CA 1.330 63.421 62.100 -0.015 0.000 1.162 280 T CB -0.056 68.802 68.868 -0.016 0.000 0.968 280 T HN 1.394 nan 8.240 nan 0.000 0.530 281 G N 2.878 111.671 108.800 -0.013 0.000 2.204 281 G HA2 -0.180 3.767 3.960 -0.023 0.000 0.244 281 G HA3 -0.180 3.767 3.960 -0.023 0.000 0.244 281 G C 0.188 175.080 174.900 -0.014 0.000 1.062 281 G CA -0.214 44.879 45.100 -0.012 0.000 0.798 281 G HN 1.165 nan 8.290 nan 0.000 0.496 282 S N -2.168 113.479 115.700 -0.087 0.000 3.670 282 S HA -0.194 4.262 4.470 -0.023 0.000 0.856 282 S C 0.727 175.215 174.600 -0.187 0.000 1.206 282 S CA 0.674 58.791 58.200 -0.139 0.000 0.926 282 S CB -0.591 62.560 63.200 -0.081 0.000 1.039 282 S HN 1.445 nan 8.310 nan 0.000 0.286 283 c N 4.283 122.635 118.600 -0.413 0.000 2.454 283 c HA 0.744 5.301 4.570 -0.023 0.000 0.336 283 c C 0.185 174.126 174.090 -0.249 0.000 1.189 283 c CA -0.653 55.416 56.329 -0.433 0.000 1.877 283 c CB 0.865 42.851 42.510 -0.873 0.000 2.348 283 c HN 0.774 nan 8.230 nan 0.000 0.508 284 F N 1.648 121.578 119.950 -0.033 0.000 2.404 284 F HA 0.556 5.070 4.527 -0.022 0.000 0.345 284 F C 0.758 176.814 175.800 0.427 0.000 1.110 284 F CA -0.018 58.062 58.000 0.133 0.000 1.130 284 F CB 0.757 39.828 39.000 0.117 0.000 1.129 284 F HN 0.675 nan 8.300 nan 0.000 0.500 285 G N 2.620 111.279 108.800 -0.236 0.000 2.444 285 G HA2 0.404 4.350 3.960 -0.023 0.000 0.268 285 G HA3 0.404 4.350 3.960 -0.023 0.000 0.268 285 G C 0.702 175.619 174.900 0.028 0.000 1.203 285 G CA -0.289 44.931 45.100 0.200 0.000 0.835 285 G HN 1.001 nan 8.290 nan 0.000 0.543 286 G N 0.193 109.156 108.800 0.271 0.000 3.042 286 G HA2 0.236 4.183 3.960 -0.023 0.000 0.212 286 G HA3 0.236 4.183 3.960 -0.023 0.000 0.212 286 G C 0.427 175.204 174.900 -0.204 0.000 1.166 286 G CA -0.108 45.001 45.100 0.015 0.000 0.767 286 G HN 0.508 nan 8.290 nan 0.000 0.546 287 I N 1.157 121.628 120.570 -0.165 0.000 2.382 287 I HA 0.350 4.506 4.170 -0.023 0.000 0.285 287 I C -0.825 175.202 176.117 -0.150 0.000 1.007 287 I CA -0.605 60.470 61.300 -0.374 0.000 1.142 287 I CB 1.729 39.263 38.000 -0.777 0.000 1.289 287 I HN -0.061 nan 8.210 nan 0.000 0.453 288 Q N 3.259 122.863 119.800 -0.327 0.000 2.496 288 Q HA 0.484 4.810 4.340 -0.023 0.000 0.286 288 Q C -0.395 175.582 176.000 -0.037 0.000 1.103 288 Q CA -0.658 55.065 55.803 -0.134 0.000 0.813 288 Q CB 2.374 30.994 28.738 -0.196 0.000 1.444 288 Q HN 0.602 nan 8.270 nan 0.000 0.443 295 A N 2.100 124.941 122.820 0.034 0.000 1.929 295 A HA 0.084 4.391 4.320 -0.023 0.000 0.221 295 A C 2.138 179.728 177.584 0.010 0.000 1.211 295 A CA 2.354 54.404 52.037 0.022 0.000 0.657 295 A CB -1.624 17.396 19.000 0.033 0.000 0.827 295 A HN 1.302 nan 8.150 nan 0.000 0.462 296 G N -1.680 107.127 108.800 0.012 0.000 2.985 296 G HA2 0.250 4.196 3.960 -0.023 0.000 0.209 296 G HA3 0.250 4.196 3.960 -0.023 0.000 0.209 296 G C 1.247 176.133 174.900 -0.024 0.000 1.165 296 G CA 0.640 45.739 45.100 -0.001 0.000 0.776 296 G HN 0.493 nan 8.290 nan 0.000 0.541 297 I N -0.390 120.152 120.570 -0.047 0.000 2.867 297 I HA 0.196 4.353 4.170 -0.023 0.000 0.265 297 I C 2.207 178.291 176.117 -0.055 0.000 1.162 297 I CA 0.967 62.216 61.300 -0.086 0.000 1.471 297 I CB 0.360 38.252 38.000 -0.180 0.000 1.123 297 I HN 0.264 nan 8.210 nan 0.000 0.440 298 G N 1.646 110.424 108.800 -0.037 0.000 2.195 298 G HA2 -0.249 3.698 3.960 -0.023 0.000 0.246 298 G HA3 -0.249 3.698 3.960 -0.023 0.000 0.246 298 G C 0.170 175.056 174.900 -0.025 0.000 0.984 298 G CA 0.168 45.256 45.100 -0.020 0.000 0.633 298 G HN 0.325 nan 8.290 nan 0.000 0.525 299 I N 0.275 120.814 120.570 -0.051 0.000 2.775 299 I HA 0.338 4.494 4.170 -0.023 0.000 0.295 299 I C -1.335 174.741 176.117 -0.069 0.000 1.287 299 I CA -1.102 60.165 61.300 -0.056 0.000 1.029 299 I CB 1.645 39.596 38.000 -0.082 0.000 1.282 299 I HN -0.009 nan 8.210 nan 0.000 0.426 300 N N 7.294 125.959 118.700 -0.058 0.000 2.520 300 N HA 0.469 5.195 4.740 -0.023 0.000 0.273 300 N C -0.977 174.494 175.510 -0.065 0.000 1.155 300 N CA 0.133 53.128 53.050 -0.092 0.000 0.967 300 N CB 1.524 39.931 38.487 -0.133 0.000 1.092 300 N HN 0.397 nan 8.380 nan 0.000 0.457 301 I N 2.255 122.776 120.570 -0.081 0.000 2.439 301 I HA 0.241 4.397 4.170 -0.023 0.000 0.285 301 I C -0.583 175.504 176.117 -0.050 0.000 1.021 301 I CA -0.646 60.675 61.300 0.035 0.000 1.091 301 I CB 0.910 38.964 38.000 0.091 0.000 1.242 301 I HN 0.261 nan 8.210 nan 0.000 0.439 302 F N 5.123 125.136 119.950 0.104 0.000 2.567 302 F HA 0.343 4.855 4.527 -0.024 0.000 0.352 302 F C 1.300 177.193 175.800 0.155 0.000 1.229 302 F CA -0.206 57.848 58.000 0.089 0.000 1.228 302 F CB 0.232 39.332 39.000 0.166 0.000 1.568 302 F HN 0.464 nan 8.300 nan 0.000 0.634 303 G N 1.138 110.066 108.800 0.214 0.000 2.508 303 G HA2 0.013 3.960 3.960 -0.023 0.000 0.278 303 G HA3 0.013 3.960 3.960 -0.023 0.000 0.278 303 G C 0.747 175.792 174.900 0.242 0.000 1.389 303 G CA -0.417 44.823 45.100 0.233 0.000 1.050 303 G HN 0.364 nan 8.290 nan 0.000 0.522 304 D N -1.013 119.541 120.400 0.257 0.000 2.133 304 D HA -0.154 4.472 4.640 -0.023 0.000 0.195 304 D C 2.703 179.183 176.300 0.299 0.000 0.997 304 D CA 0.932 55.106 54.000 0.290 0.000 0.840 304 D CB -0.434 40.608 40.800 0.404 0.000 0.947 304 D HN 0.055 nan 8.370 nan 0.000 0.452 305 V N 1.198 121.286 119.914 0.289 0.000 2.324 305 V HA -0.289 3.817 4.120 -0.023 0.000 0.250 305 V C 2.428 178.707 176.094 0.309 0.000 1.060 305 V CA 2.086 64.573 62.300 0.313 0.000 1.042 305 V CB -0.655 31.298 31.823 0.217 0.000 0.650 305 V HN 0.247 nan 8.190 nan 0.000 0.450 306 A N -0.841 122.134 122.820 0.260 0.000 1.911 306 A HA 0.068 4.374 4.320 -0.023 0.000 0.212 306 A C 2.127 179.961 177.584 0.416 0.000 1.189 306 A CA 0.876 53.117 52.037 0.340 0.000 0.639 306 A CB -0.333 18.785 19.000 0.197 0.000 0.839 306 A HN 0.456 nan 8.150 nan 0.000 0.449 307 L N 0.546 121.972 121.223 0.339 0.000 2.083 307 L HA -0.202 4.125 4.340 -0.023 0.000 0.209 307 L C 2.553 179.553 176.870 0.217 0.000 1.083 307 L CA 1.869 56.880 54.840 0.285 0.000 0.752 307 L CB -0.568 41.614 42.059 0.205 0.000 0.899 307 L HN 0.572 nan 8.230 nan 0.000 0.433 308 K N 0.971 121.503 120.400 0.220 0.000 2.515 308 K HA -0.053 4.253 4.320 -0.023 0.000 0.196 308 K C 1.598 178.378 176.600 0.300 0.000 1.038 308 K CA 1.150 57.546 56.287 0.183 0.000 0.967 308 K CB -0.033 32.564 32.500 0.161 0.000 0.780 308 K HN 0.220 nan 8.250 nan 0.000 0.483 309 A N 0.863 123.901 122.820 0.362 0.000 2.251 309 A HA 0.400 4.707 4.320 -0.023 0.000 0.209 309 A C 0.840 178.547 177.584 0.204 0.000 1.187 309 A CA 0.383 52.601 52.037 0.302 0.000 0.823 309 A CB -0.065 19.067 19.000 0.220 0.000 0.846 309 A HN 0.507 nan 8.150 nan 0.000 0.486 310 A N -1.424 121.525 122.820 0.216 0.000 2.532 310 A HA 0.666 4.972 4.320 -0.023 0.000 0.290 310 A C -1.122 176.540 177.584 0.130 0.000 1.143 310 A CA -0.596 51.548 52.037 0.179 0.000 0.728 310 A CB 0.565 19.733 19.000 0.280 0.000 1.317 310 A HN 0.565 nan 8.150 nan 0.000 0.414 311 F N 1.704 121.617 119.950 -0.060 0.000 2.371 311 F HA 0.575 5.089 4.527 -0.023 0.000 0.363 311 F C -0.661 174.942 175.800 -0.327 0.000 1.122 311 F CA -0.389 57.522 58.000 -0.148 0.000 1.129 311 F CB 0.992 39.940 39.000 -0.087 0.000 1.173 311 F HN 0.260 nan 8.300 nan 0.000 0.489 312 V N 7.149 126.539 119.914 -0.874 0.000 2.417 312 V HA 0.391 4.497 4.120 -0.023 0.000 0.291 312 V C -0.473 174.950 176.094 -1.119 0.000 1.024 312 V CA -0.901 60.778 62.300 -1.035 0.000 0.861 312 V CB 1.348 32.627 31.823 -0.908 0.000 0.985 312 V HN 0.527 nan 8.190 nan 0.000 0.436 313 V N 5.477 124.732 119.914 -1.099 0.000 2.370 313 V HA 0.442 4.548 4.120 -0.023 0.000 0.279 313 V C -0.582 174.946 176.094 -0.943 0.000 1.029 313 V CA -0.330 61.473 62.300 -0.828 0.000 0.870 313 V CB 1.128 32.643 31.823 -0.514 0.000 0.984 313 V HN 0.680 nan 8.190 nan 0.000 0.451 314 F N 3.787 123.081 119.950 -1.093 0.000 2.303 314 F HA 0.379 4.893 4.527 -0.022 0.000 0.368 314 F C 0.736 176.104 175.800 -0.720 0.000 1.105 314 F CA -0.618 56.559 58.000 -1.371 0.000 1.153 314 F CB 0.551 37.975 39.000 -2.626 0.000 1.362 314 F HN 0.410 nan 8.300 nan 0.000 0.511 315 N N 2.343 121.017 118.700 -0.044 0.000 2.415 315 N HA 0.139 4.865 4.740 -0.023 0.000 0.246 315 N C 0.782 176.587 175.510 0.493 0.000 1.078 315 N CA 0.019 53.195 53.050 0.210 0.000 0.942 315 N CB 1.441 40.033 38.487 0.175 0.000 1.140 315 N HN 0.749 nan 8.380 nan 0.000 0.501 316 G N 2.013 111.181 108.800 0.614 0.000 3.379 316 G HA2 0.302 4.249 3.960 -0.023 0.000 0.253 316 G HA3 0.302 4.249 3.960 -0.023 0.000 0.253 316 G C 0.677 175.809 174.900 0.387 0.000 1.262 316 G CA -0.119 45.407 45.100 0.711 0.000 0.959 316 G HN 0.724 nan 8.290 nan 0.000 0.524 317 A N -0.237 122.753 122.820 0.282 0.000 2.387 317 A HA 0.385 4.691 4.320 -0.023 0.000 0.251 317 A C 1.634 179.298 177.584 0.133 0.000 1.113 317 A CA 0.413 52.549 52.037 0.165 0.000 0.794 317 A CB -0.022 19.046 19.000 0.114 0.000 1.069 317 A HN 0.210 nan 8.150 nan 0.000 0.506 318 T N 1.848 116.450 114.554 0.080 0.000 3.576 318 T HA 0.153 4.490 4.350 -0.023 0.000 0.264 318 T C -2.015 172.714 174.700 0.047 0.000 1.208 318 T CA 1.008 63.140 62.100 0.053 0.000 1.000 318 T CB -1.413 67.473 68.868 0.030 0.000 0.949 318 T HN 0.640 nan 8.240 nan 0.000 0.574 319 P HA 0.439 nan 4.420 nan 0.000 0.379 319 P C -1.315 176.127 177.300 0.238 0.000 1.503 319 P CA -0.552 62.686 63.100 0.231 0.000 1.445 319 P CB 2.330 34.160 31.700 0.217 0.000 2.698 320 T N -0.773 113.959 114.554 0.297 0.000 2.865 320 T HA 0.715 5.051 4.350 -0.023 0.000 0.294 320 T C -1.135 173.693 174.700 0.213 0.000 1.119 320 T CA -0.823 61.428 62.100 0.250 0.000 1.007 320 T CB 1.363 70.353 68.868 0.203 0.000 1.225 320 T HN 0.191 nan 8.240 nan 0.000 0.515 321 L N 1.216 122.468 121.223 0.048 0.000 2.333 321 L HA 0.788 5.115 4.340 -0.023 0.000 0.280 321 L C 0.313 176.916 176.870 -0.445 0.000 1.004 321 L CA -0.239 54.386 54.840 -0.359 0.000 0.820 321 L CB 1.303 43.064 42.059 -0.496 0.000 1.247 321 L HN 1.146 nan 8.230 nan 0.000 0.416 322 G N 3.250 111.585 108.800 -0.775 0.000 2.415 322 G HA2 0.610 4.556 3.960 -0.023 0.000 0.327 322 G HA3 0.610 4.556 3.960 -0.023 0.000 0.327 322 G C -1.498 172.814 174.900 -0.980 0.000 1.182 322 G CA -0.209 44.292 45.100 -0.998 0.000 0.924 322 G HN 0.296 nan 8.290 nan 0.000 0.470 323 F N 1.004 120.582 119.950 -0.621 0.000 2.507 323 F HA 0.713 5.225 4.527 -0.024 0.000 0.325 323 F C 0.434 176.017 175.800 -0.361 0.000 1.116 323 F CA -0.491 57.241 58.000 -0.448 0.000 0.930 323 F CB 2.761 41.535 39.000 -0.377 0.000 1.146 323 F HN 0.688 nan 8.300 nan 0.000 0.447 324 A N 1.709 124.476 122.820 -0.089 0.000 2.498 324 A HA 0.772 5.078 4.320 -0.023 0.000 0.298 324 A C -0.762 176.832 177.584 0.017 0.000 1.075 324 A CA -0.717 51.260 52.037 -0.100 0.000 0.714 324 A CB 1.225 20.039 19.000 -0.311 0.000 1.299 324 A HN 0.592 nan 8.150 nan 0.000 0.407 325 S N 0.576 116.278 115.700 0.004 0.000 2.593 325 S HA 0.514 4.970 4.470 -0.023 0.000 0.269 325 S C 0.192 174.839 174.600 0.077 0.000 1.334 325 S CA -0.193 58.020 58.200 0.023 0.000 1.015 325 S CB 0.538 63.727 63.200 -0.018 0.000 0.912 325 S HN 0.783 nan 8.310 nan 0.000 0.541 326 K N 0.000 120.442 120.400 0.069 0.000 2.780 326 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 326 K CA 0.000 56.331 56.287 0.073 0.000 0.838 326 K CB 0.000 32.570 32.500 0.116 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543