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 1e3u_1_B DATA FIRST_RESID 22 DATA SEQUENCE ITENTSWNKE FSAEAVNGVF VLcKSSSKSc ATNDLARASK EYLPASTFKI DATA SEQUENCE PNAIIGLETG VIKNEHQVFK WDGKPRAMKQ WERDLTLRGA IQVSAVPVFQ DATA SEQUENCE QIAREVGEVR MQKYLKKFSY GNQNISGGID KFWLEGQLRI SAVNQVEFLE DATA SEQUENCE SLYLNKLSAS KENQLIVKEA LVTEAAPEYL VHSKTGFSGV GTESNPGVAW DATA SEQUENCE WVGWVEKETE VYFFAFNMDI DNESKLPLRK SIPTKIMESE GII 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 22 I HA 0.000 nan 4.170 nan 0.000 0.288 22 I C 0.000 176.120 176.117 0.006 0.000 1.063 22 I CA 0.000 61.312 61.300 0.020 0.000 1.566 22 I CB 0.000 38.017 38.000 0.028 0.000 1.214 23 T N 4.463 119.014 114.554 -0.005 0.000 2.926 23 T HA 0.475 4.833 4.350 0.013 0.000 0.289 23 T C -1.235 173.427 174.700 -0.064 0.000 1.054 23 T CA -0.367 61.714 62.100 -0.033 0.000 1.015 23 T CB 1.782 70.625 68.868 -0.042 0.000 1.167 23 T HN 0.694 nan 8.240 nan 0.000 0.526 24 E N 1.932 122.080 120.200 -0.086 0.000 2.151 24 E HA 0.337 4.695 4.350 0.013 0.000 0.275 24 E C -1.057 175.417 176.600 -0.209 0.000 0.936 24 E CA -0.712 55.617 56.400 -0.118 0.000 0.777 24 E CB 0.689 30.348 29.700 -0.068 0.000 1.108 24 E HN 0.468 nan 8.360 nan 0.000 0.401 25 N N 3.043 121.523 118.700 -0.367 0.000 2.558 25 N HA 0.055 4.803 4.740 0.013 0.000 0.242 25 N C 0.271 175.583 175.510 -0.331 0.000 0.979 25 N CA -0.126 52.608 53.050 -0.528 0.000 0.931 25 N CB 1.291 39.046 38.487 -1.220 0.000 1.122 25 N HN 0.570 nan 8.380 nan 0.000 0.508 26 T N -0.970 113.490 114.554 -0.157 0.000 3.088 26 T HA -0.085 4.272 4.350 0.013 0.000 0.259 26 T C 1.682 176.399 174.700 0.029 0.000 1.122 26 T CA 0.966 63.041 62.100 -0.041 0.000 1.095 26 T CB -0.163 68.688 68.868 -0.028 0.000 0.930 26 T HN 0.343 nan 8.240 nan 0.000 0.508 27 S N -0.284 115.421 115.700 0.008 0.000 2.481 27 S HA -0.049 4.429 4.470 0.013 0.000 0.231 27 S C 1.521 176.299 174.600 0.296 0.000 0.996 27 S CA -0.097 58.169 58.200 0.111 0.000 0.942 27 S CB -0.839 62.411 63.200 0.083 0.000 0.768 27 S HN 0.620 nan 8.310 nan 0.000 0.520 28 W N 2.761 124.152 121.300 0.152 0.000 2.465 28 W HA 0.221 4.889 4.660 0.013 0.000 0.268 28 W C 1.748 178.472 176.519 0.342 0.000 1.242 28 W CA -0.397 57.087 57.345 0.232 0.000 1.248 28 W CB -1.378 28.266 29.460 0.306 0.000 1.118 28 W HN 0.361 nan 8.180 nan 0.000 0.587 29 N N 0.897 119.868 118.700 0.451 0.000 2.272 29 N HA -0.155 4.593 4.740 0.013 0.000 0.185 29 N C 1.485 177.220 175.510 0.376 0.000 1.014 29 N CA 1.134 54.390 53.050 0.343 0.000 0.870 29 N CB -0.300 38.254 38.487 0.110 0.000 0.975 29 N HN 0.007 nan 8.380 nan 0.000 0.433 30 K N 1.354 121.921 120.400 0.279 0.000 2.211 30 K HA -0.058 4.270 4.320 0.013 0.000 0.204 30 K C 1.550 178.253 176.600 0.171 0.000 1.047 30 K CA 0.738 57.141 56.287 0.193 0.000 0.935 30 K CB -0.065 32.520 32.500 0.141 0.000 0.728 30 K HN 0.236 nan 8.250 nan 0.000 0.452 31 E N -0.866 119.445 120.200 0.184 0.000 2.347 31 E HA -0.068 4.290 4.350 0.013 0.000 0.196 31 E C 1.261 177.810 176.600 -0.084 0.000 1.008 31 E CA 0.679 57.065 56.400 -0.023 0.000 0.852 31 E CB -0.053 29.534 29.700 -0.189 0.000 0.783 31 E HN 0.340 nan 8.360 nan 0.000 0.505 32 F N 0.121 120.105 119.950 0.058 0.000 2.754 32 F HA 0.070 4.605 4.527 0.013 0.000 0.297 32 F C 2.502 178.327 175.800 0.042 0.000 1.122 32 F CA 0.223 58.263 58.000 0.067 0.000 1.400 32 F CB -0.066 38.997 39.000 0.105 0.000 1.117 32 F HN -0.090 nan 8.300 nan 0.000 0.587 33 S N 0.414 116.235 115.700 0.202 0.000 2.371 33 S HA -0.097 4.380 4.470 0.013 0.000 0.224 33 S C 2.418 177.061 174.600 0.073 0.000 1.029 33 S CA 1.154 59.430 58.200 0.126 0.000 0.978 33 S CB -0.401 62.860 63.200 0.102 0.000 0.833 33 S HN 0.264 nan 8.310 nan 0.000 0.466 34 A N 1.149 123.994 122.820 0.042 0.000 1.933 34 A HA -0.020 4.308 4.320 0.013 0.000 0.218 34 A C 1.870 179.461 177.584 0.012 0.000 1.175 34 A CA 1.448 53.493 52.037 0.014 0.000 0.628 34 A CB -0.379 18.614 19.000 -0.012 0.000 0.814 34 A HN 0.555 nan 8.150 nan 0.000 0.444 35 E N -1.167 119.042 120.200 0.015 0.000 2.465 35 E HA 0.385 4.743 4.350 0.013 0.000 0.195 35 E C 0.450 177.078 176.600 0.047 0.000 1.028 35 E CA 0.458 56.867 56.400 0.015 0.000 0.899 35 E CB -0.084 29.610 29.700 -0.009 0.000 1.032 35 E HN 0.730 nan 8.360 nan 0.000 0.468 36 A N 0.568 123.430 122.820 0.069 0.000 2.560 36 A HA -0.183 4.145 4.320 0.013 0.000 0.299 36 A C 0.289 177.936 177.584 0.104 0.000 1.484 36 A CA 0.466 52.552 52.037 0.081 0.000 0.749 36 A CB -2.149 16.881 19.000 0.051 0.000 1.072 36 A HN 0.062 nan 8.150 nan 0.000 0.426 37 V N 2.057 122.076 119.914 0.176 0.000 2.407 37 V HA 0.281 4.409 4.120 0.013 0.000 0.278 37 V C 0.416 176.651 176.094 0.234 0.000 1.037 37 V CA -0.778 61.658 62.300 0.226 0.000 0.900 37 V CB 1.512 33.520 31.823 0.308 0.000 0.983 37 V HN 0.630 nan 8.190 nan 0.000 0.459 38 N N 4.314 123.083 118.700 0.116 0.000 2.437 38 N HA 0.606 5.354 4.740 0.013 0.000 0.243 38 N C 0.167 175.666 175.510 -0.018 0.000 1.041 38 N CA 0.183 53.245 53.050 0.020 0.000 0.940 38 N CB 1.836 40.321 38.487 -0.003 0.000 1.133 38 N HN 0.943 nan 8.380 nan 0.000 0.506 39 G N -0.479 108.274 108.800 -0.078 0.000 2.600 39 G HA2 0.531 4.499 3.960 0.013 0.000 0.293 39 G HA3 0.531 4.499 3.960 0.013 0.000 0.293 39 G C -1.728 173.043 174.900 -0.215 0.000 1.408 39 G CA -0.370 44.644 45.100 -0.142 0.000 0.782 39 G HN 0.306 nan 8.290 nan 0.000 0.482 40 V N -0.292 119.492 119.914 -0.218 0.000 2.841 40 V HA 0.823 4.951 4.120 0.013 0.000 0.310 40 V C -1.875 174.376 176.094 0.261 0.000 1.090 40 V CA -0.948 61.361 62.300 0.016 0.000 0.930 40 V CB 1.828 33.654 31.823 0.004 0.000 1.014 40 V HN 0.864 nan 8.190 nan 0.000 0.425 41 F N 5.954 126.149 119.950 0.409 0.000 2.493 41 F HA 0.780 5.314 4.527 0.012 0.000 0.329 41 F C -0.681 175.392 175.800 0.455 0.000 1.126 41 F CA -0.755 57.558 58.000 0.521 0.000 0.937 41 F CB 1.921 41.270 39.000 0.581 0.000 1.146 41 F HN 0.324 nan 8.300 nan 0.000 0.442 42 V N 7.198 127.035 119.914 -0.128 0.000 2.459 42 V HA 0.553 4.681 4.120 0.013 0.000 0.295 42 V C -1.095 174.747 176.094 -0.419 0.000 1.029 42 V CA -0.747 61.484 62.300 -0.114 0.000 0.874 42 V CB 1.514 33.372 31.823 0.058 0.000 0.985 42 V HN 0.644 nan 8.190 nan 0.000 0.438 43 L N 6.000 127.129 121.223 -0.158 0.000 2.409 43 L HA 0.758 5.106 4.340 0.013 0.000 0.272 43 L C -0.886 176.103 176.870 0.198 0.000 0.980 43 L CA 0.118 54.934 54.840 -0.040 0.000 0.826 43 L CB 1.585 43.630 42.059 -0.023 0.000 1.268 43 L HN 0.779 nan 8.230 nan 0.000 0.407 44 c N 4.032 122.781 118.600 0.248 0.000 2.364 44 c HA 0.519 5.097 4.570 0.013 0.000 0.324 44 c C -0.175 174.073 174.090 0.263 0.000 1.234 44 c CA -1.138 55.340 56.329 0.249 0.000 1.417 44 c CB 1.162 43.805 42.510 0.222 0.000 2.101 44 c HN 0.827 nan 8.230 nan 0.000 0.466 45 K N 2.379 122.897 120.400 0.197 0.000 2.248 45 K HA 0.432 4.760 4.320 0.013 0.000 0.281 45 K C 0.697 177.268 176.600 -0.048 0.000 1.054 45 K CA 0.236 56.529 56.287 0.011 0.000 0.903 45 K CB 0.444 32.998 32.500 0.091 0.000 1.077 45 K HN 0.900 nan 8.250 nan 0.000 0.474 46 S N 0.991 116.593 115.700 -0.165 0.000 1.539 46 S HA -0.253 4.224 4.470 0.013 0.000 0.239 46 S C -0.048 174.621 174.600 0.115 0.000 0.755 46 S CA 1.687 59.843 58.200 -0.072 0.000 1.322 46 S CB -1.484 61.685 63.200 -0.051 0.000 1.628 46 S HN 0.982 nan 8.310 nan 0.000 0.515 47 S N -0.236 115.541 115.700 0.128 0.000 2.672 47 S HA 0.664 5.142 4.470 0.013 0.000 0.271 47 S C 0.447 175.063 174.600 0.026 0.000 1.171 47 S CA 0.366 58.607 58.200 0.069 0.000 0.817 47 S CB 1.325 64.525 63.200 -0.002 0.000 1.150 47 S HN 0.995 nan 8.310 nan 0.000 0.478 48 S N -0.157 115.491 115.700 -0.087 0.000 2.603 48 S HA 0.150 4.627 4.470 0.013 0.000 0.220 48 S C 0.898 175.486 174.600 -0.021 0.000 0.967 48 S CA -0.089 58.074 58.200 -0.062 0.000 0.920 48 S CB -0.626 62.498 63.200 -0.127 0.000 0.773 48 S HN 0.668 nan 8.310 nan 0.000 0.529 49 K N 1.199 121.593 120.400 -0.012 0.000 2.418 49 K HA 0.183 4.510 4.320 0.013 0.000 0.195 49 K C -0.049 176.563 176.600 0.019 0.000 1.035 49 K CA 0.317 56.605 56.287 0.001 0.000 1.003 49 K CB 0.148 32.646 32.500 -0.003 0.000 0.793 49 K HN 0.230 nan 8.250 nan 0.000 0.494 50 S N 1.214 116.936 115.700 0.037 0.000 2.062 50 S HA 0.220 4.698 4.470 0.013 0.000 0.163 50 S C -0.653 173.999 174.600 0.087 0.000 1.612 50 S CA -0.713 57.521 58.200 0.056 0.000 1.251 50 S CB 0.334 63.569 63.200 0.058 0.000 1.174 50 S HN 0.158 nan 8.310 nan 0.000 0.428 51 c N 2.168 120.814 118.600 0.076 0.000 2.397 51 c HA 0.973 5.551 4.570 0.013 0.000 0.343 51 c C 0.744 174.890 174.090 0.093 0.000 1.188 51 c CA -0.549 55.841 56.329 0.101 0.000 1.992 51 c CB 0.705 43.262 42.510 0.079 0.000 2.358 51 c HN 0.775 nan 8.230 nan 0.000 0.518 52 A N 1.422 124.327 122.820 0.141 0.000 2.469 52 A HA 0.935 5.263 4.320 0.013 0.000 0.299 52 A C -0.551 177.142 177.584 0.183 0.000 1.098 52 A CA -0.325 51.758 52.037 0.076 0.000 0.737 52 A CB 1.857 20.846 19.000 -0.018 0.000 1.312 52 A HN 0.853 nan 8.150 nan 0.000 0.414 53 T N -0.678 113.917 114.554 0.068 0.000 2.843 53 T HA 0.354 4.712 4.350 0.013 0.000 0.302 53 T C 0.420 175.221 174.700 0.168 0.000 1.232 53 T CA -0.008 62.250 62.100 0.263 0.000 1.009 53 T CB 1.117 70.092 68.868 0.177 0.000 1.254 53 T HN 0.840 nan 8.240 nan 0.000 0.504 54 N N 1.476 120.417 118.700 0.402 0.000 2.416 54 N HA 0.039 4.787 4.740 0.013 0.000 0.177 54 N C -0.257 175.293 175.510 0.066 0.000 1.036 54 N CA 0.478 53.681 53.050 0.255 0.000 0.901 54 N CB 0.263 38.986 38.487 0.394 0.000 0.976 54 N HN 0.584 nan 8.380 nan 0.000 0.444 55 D N -0.021 120.417 120.400 0.064 0.000 2.319 55 D HA 0.230 4.877 4.640 0.013 0.000 0.237 55 D C 0.751 177.067 176.300 0.027 0.000 1.353 55 D CA -0.428 53.576 54.000 0.007 0.000 0.992 55 D CB 0.889 41.662 40.800 -0.046 0.000 1.368 55 D HN -0.093 nan 8.370 nan 0.000 0.564 56 L N 2.082 123.315 121.223 0.016 0.000 2.131 56 L HA -0.095 4.253 4.340 0.013 0.000 0.210 56 L C 2.453 179.336 176.870 0.021 0.000 1.092 56 L CA 1.526 56.379 54.840 0.021 0.000 0.759 56 L CB -0.189 41.874 42.059 0.007 0.000 0.903 56 L HN 0.453 nan 8.230 nan 0.000 0.435 57 A N -0.075 122.752 122.820 0.012 0.000 1.877 57 A HA -0.232 4.095 4.320 0.013 0.000 0.216 57 A C 2.442 180.041 177.584 0.024 0.000 1.186 57 A CA 1.683 53.727 52.037 0.011 0.000 0.620 57 A CB -0.494 18.508 19.000 0.003 0.000 0.822 57 A HN 0.330 nan 8.150 nan 0.000 0.443 58 R N -0.631 119.889 120.500 0.032 0.000 2.193 58 R HA 0.075 4.422 4.340 0.013 0.000 0.213 58 R C 2.188 178.546 176.300 0.096 0.000 1.055 58 R CA 0.958 57.098 56.100 0.067 0.000 0.995 58 R CB -0.303 30.022 30.300 0.042 0.000 0.893 58 R HN 0.448 nan 8.270 nan 0.000 0.459 59 A N -0.106 122.761 122.820 0.079 0.000 1.948 59 A HA -0.129 4.199 4.320 0.013 0.000 0.220 59 A C 1.883 179.530 177.584 0.105 0.000 1.177 59 A CA 1.935 54.033 52.037 0.100 0.000 0.636 59 A CB -0.207 18.845 19.000 0.086 0.000 0.815 59 A HN 0.322 nan 8.150 nan 0.000 0.449 60 S N -0.830 114.913 115.700 0.072 0.000 2.540 60 S HA 0.154 4.631 4.470 0.013 0.000 0.218 60 S C 0.419 175.034 174.600 0.026 0.000 0.977 60 S CA -0.313 57.920 58.200 0.054 0.000 0.918 60 S CB 0.090 63.308 63.200 0.030 0.000 0.806 60 S HN 0.517 nan 8.310 nan 0.000 0.496 61 K N 2.369 122.781 120.400 0.021 0.000 2.401 61 K HA 0.127 4.455 4.320 0.013 0.000 0.278 61 K C -0.153 176.322 176.600 -0.208 0.000 1.018 61 K CA 0.470 56.687 56.287 -0.117 0.000 0.981 61 K CB 0.452 32.878 32.500 -0.124 0.000 0.933 61 K HN 0.312 nan 8.250 nan 0.000 0.477 62 E N 2.561 122.560 120.200 -0.334 0.000 2.156 62 E HA 0.216 4.574 4.350 0.013 0.000 0.279 62 E C -1.124 175.274 176.600 -0.337 0.000 0.965 62 E CA -0.480 55.814 56.400 -0.177 0.000 0.789 62 E CB 0.916 30.576 29.700 -0.067 0.000 1.098 62 E HN 0.338 nan 8.360 nan 0.000 0.397 63 Y N 0.775 121.222 120.300 0.244 0.000 2.562 63 Y HA 0.314 4.871 4.550 0.013 0.000 0.343 63 Y C 0.256 176.382 175.900 0.378 0.000 1.025 63 Y CA -1.172 57.085 58.100 0.261 0.000 1.082 63 Y CB 1.027 39.589 38.460 0.171 0.000 1.264 63 Y HN 0.333 nan 8.280 nan 0.000 0.478 64 L N 4.515 126.020 121.223 0.470 0.000 2.578 64 L HA -0.039 4.309 4.340 0.013 0.000 0.279 64 L C -1.356 175.851 176.870 0.561 0.000 1.227 64 L CA -0.756 54.322 54.840 0.397 0.000 0.900 64 L CB 0.466 42.700 42.059 0.292 0.000 1.144 64 L HN 0.526 nan 8.230 nan 0.000 0.496 65 P HA -0.087 nan 4.420 nan 0.000 0.224 65 P C 0.841 178.225 177.300 0.140 0.000 1.157 65 P CA 1.177 64.352 63.100 0.125 0.000 0.799 65 P CB 0.271 32.097 31.700 0.211 0.000 0.809 66 A N 0.483 123.470 122.820 0.278 0.000 5.481 66 A HA -0.330 3.998 4.320 0.013 0.000 0.318 66 A C 1.925 179.574 177.584 0.108 0.000 1.837 66 A CA 2.055 54.252 52.037 0.266 0.000 0.717 66 A CB -2.420 16.764 19.000 0.307 0.000 1.349 66 A HN 0.263 nan 8.150 nan 0.000 0.388 67 S N -0.511 115.235 115.700 0.076 0.000 2.507 67 S HA -0.034 4.444 4.470 0.013 0.000 0.235 67 S C 1.878 176.393 174.600 -0.141 0.000 0.988 67 S CA 2.180 60.329 58.200 -0.084 0.000 0.944 67 S CB -1.081 62.114 63.200 -0.008 0.000 0.762 67 S HN 1.926 nan 8.310 nan 0.000 0.526 68 T N -1.500 113.002 114.554 -0.087 0.000 2.929 68 T HA -0.090 4.267 4.350 0.013 0.000 0.271 68 T C 1.398 176.007 174.700 -0.151 0.000 1.085 68 T CA 0.788 62.798 62.100 -0.151 0.000 1.125 68 T CB -0.734 67.950 68.868 -0.307 0.000 0.874 68 T HN 0.401 nan 8.240 nan 0.000 0.494 69 F N 2.253 122.032 119.950 -0.286 0.000 2.408 69 F HA 0.180 4.716 4.527 0.015 0.000 0.300 69 F C 2.072 177.561 175.800 -0.520 0.000 1.090 69 F CA 0.428 58.206 58.000 -0.369 0.000 1.427 69 F CB -0.277 38.515 39.000 -0.346 0.000 1.070 69 F HN 0.105 nan 8.300 nan 0.000 0.549 70 K N 0.141 120.148 120.400 -0.656 0.000 2.211 70 K HA -0.174 4.153 4.320 0.013 0.000 0.204 70 K C 1.979 178.232 176.600 -0.577 0.000 1.047 70 K CA 1.573 57.307 56.287 -0.922 0.000 0.935 70 K CB -0.235 31.569 32.500 -1.159 0.000 0.728 70 K HN 0.374 nan 8.250 nan 0.000 0.452 71 I N 1.568 121.905 120.570 -0.389 0.000 2.090 71 I HA -0.213 3.964 4.170 0.013 0.000 0.236 71 I C -0.778 175.237 176.117 -0.171 0.000 1.064 71 I CA 1.157 62.358 61.300 -0.164 0.000 1.324 71 I CB -1.424 36.608 38.000 0.053 0.000 1.044 71 I HN 0.073 nan 8.210 nan 0.000 0.399 72 P HA -0.191 nan 4.420 nan 0.000 0.215 72 P C 1.147 178.231 177.300 -0.360 0.000 1.153 72 P CA 1.863 64.754 63.100 -0.348 0.000 0.853 72 P CB -0.370 30.772 31.700 -0.930 0.000 0.788 73 N N -0.255 118.031 118.700 -0.690 0.000 2.120 73 N HA -0.147 4.600 4.740 0.013 0.000 0.188 73 N C 1.862 177.351 175.510 -0.035 0.000 1.024 73 N CA 1.075 53.927 53.050 -0.330 0.000 0.852 73 N CB -0.231 38.058 38.487 -0.330 0.000 1.003 73 N HN -0.024 nan 8.380 nan 0.000 0.424 74 A N 1.227 124.075 122.820 0.047 0.000 1.877 74 A HA -0.118 4.209 4.320 0.013 0.000 0.216 74 A C 2.093 179.687 177.584 0.016 0.000 1.186 74 A CA 1.022 53.135 52.037 0.127 0.000 0.620 74 A CB -0.644 18.447 19.000 0.152 0.000 0.822 74 A HN 0.323 nan 8.150 nan 0.000 0.443 75 I N -0.326 120.234 120.570 -0.016 0.000 2.179 75 I HA -0.276 3.902 4.170 0.013 0.000 0.242 75 I C 2.306 178.390 176.117 -0.054 0.000 1.088 75 I CA 1.492 62.781 61.300 -0.019 0.000 1.357 75 I CB -0.420 37.561 38.000 -0.032 0.000 1.051 75 I HN 0.294 nan 8.210 nan 0.000 0.409 76 I N 0.855 121.375 120.570 -0.084 0.000 2.226 76 I HA -0.215 3.963 4.170 0.013 0.000 0.245 76 I C 2.726 178.711 176.117 -0.219 0.000 1.100 76 I CA 1.599 62.702 61.300 -0.329 0.000 1.374 76 I CB -0.983 36.863 38.000 -0.256 0.000 1.057 76 I HN 0.277 nan 8.210 nan 0.000 0.413 77 G N 1.229 109.975 108.800 -0.089 0.000 2.476 77 G HA2 -0.225 3.743 3.960 0.013 0.000 0.218 77 G HA3 -0.225 3.743 3.960 0.013 0.000 0.218 77 G C 1.711 176.586 174.900 -0.041 0.000 1.164 77 G CA 0.741 45.814 45.100 -0.046 0.000 0.768 77 G HN 0.271 nan 8.290 nan 0.000 0.560 78 L N -0.087 121.112 121.223 -0.040 0.000 2.027 78 L HA -0.029 4.319 4.340 0.013 0.000 0.206 78 L C 2.990 179.837 176.870 -0.038 0.000 1.074 78 L CA 1.036 55.858 54.840 -0.029 0.000 0.745 78 L CB -0.332 41.715 42.059 -0.021 0.000 0.898 78 L HN 0.102 nan 8.230 nan 0.000 0.433 79 E N -0.021 120.132 120.200 -0.079 0.000 2.085 79 E HA -0.213 4.145 4.350 0.013 0.000 0.194 79 E C 2.237 178.833 176.600 -0.007 0.000 0.994 79 E CA 2.082 58.447 56.400 -0.059 0.000 0.801 79 E CB -0.414 29.171 29.700 -0.191 0.000 0.743 79 E HN 0.581 nan 8.360 nan 0.000 0.453 80 T N -3.253 111.275 114.554 -0.042 0.000 3.055 80 T HA 0.150 4.508 4.350 0.013 0.000 0.265 80 T C 1.541 176.258 174.700 0.028 0.000 1.111 80 T CA 1.099 63.219 62.100 0.033 0.000 1.118 80 T CB 0.172 69.062 68.868 0.037 0.000 0.909 80 T HN 0.277 nan 8.240 nan 0.000 0.501 81 G N 0.178 108.982 108.800 0.007 0.000 2.175 81 G HA2 -0.300 3.668 3.960 0.013 0.000 0.244 81 G HA3 -0.300 3.668 3.960 0.013 0.000 0.244 81 G C 0.892 175.795 174.900 0.004 0.000 0.982 81 G CA 0.192 45.295 45.100 0.006 0.000 0.641 81 G HN 0.500 nan 8.290 nan 0.000 0.527 82 V N 0.660 120.579 119.914 0.008 0.000 2.287 82 V HA 0.015 4.143 4.120 0.013 0.000 0.248 82 V C 1.754 177.854 176.094 0.011 0.000 1.053 82 V CA 2.025 64.334 62.300 0.015 0.000 1.027 82 V CB -0.240 31.597 31.823 0.023 0.000 0.646 82 V HN 0.517 nan 8.190 nan 0.000 0.447 83 I N 0.672 121.249 120.570 0.011 0.000 2.325 83 I HA 0.197 4.375 4.170 0.013 0.000 0.291 83 I C 1.202 177.302 176.117 -0.029 0.000 1.019 83 I CA -0.423 60.880 61.300 0.006 0.000 1.302 83 I CB 1.321 39.357 38.000 0.061 0.000 1.401 83 I HN 0.054 nan 8.210 nan 0.000 0.485 84 K N 4.767 125.129 120.400 -0.064 0.000 2.001 84 K HA -0.067 4.261 4.320 0.013 0.000 0.208 84 K C 0.351 176.925 176.600 -0.045 0.000 1.048 84 K CA 1.361 57.617 56.287 -0.052 0.000 0.932 84 K CB -0.387 32.074 32.500 -0.065 0.000 0.715 84 K HN 0.857 nan 8.250 nan 0.000 0.437 85 N N -1.903 116.761 118.700 -0.060 0.000 3.449 85 N HA -0.049 4.698 4.740 0.013 0.000 0.312 85 N C 0.351 175.799 175.510 -0.102 0.000 1.557 85 N CA -0.403 52.604 53.050 -0.070 0.000 0.864 85 N CB 0.393 38.843 38.487 -0.062 0.000 1.799 85 N HN -0.040 nan 8.380 nan 0.000 0.554 86 E N -1.263 118.822 120.200 -0.193 0.000 2.268 86 E HA -0.201 4.157 4.350 0.013 0.000 0.195 86 E C -0.103 176.337 176.600 -0.267 0.000 0.995 86 E CA 1.109 57.354 56.400 -0.259 0.000 0.836 86 E CB -0.382 29.084 29.700 -0.389 0.000 0.763 86 E HN 0.574 nan 8.360 nan 0.000 0.491 87 H N 0.501 119.562 119.070 -0.016 0.000 2.520 87 H HA 0.183 4.743 4.556 0.007 0.000 0.284 87 H C 0.105 175.387 175.328 -0.076 0.000 1.037 87 H CA -0.203 55.829 56.048 -0.027 0.000 1.168 87 H CB 0.006 29.755 29.762 -0.022 0.000 1.497 87 H HN 0.301 nan 8.280 nan 0.000 0.547 88 Q N 1.495 121.259 119.800 -0.060 0.000 2.330 88 Q HA 0.145 4.492 4.340 0.013 0.000 0.279 88 Q C -0.628 175.178 176.000 -0.322 0.000 1.024 88 Q CA -0.019 55.642 55.803 -0.237 0.000 0.900 88 Q CB 0.748 29.241 28.738 -0.408 0.000 1.221 88 Q HN 0.015 nan 8.270 nan 0.000 0.396 89 V N 5.674 125.409 119.914 -0.299 0.000 2.394 89 V HA 0.261 4.389 4.120 0.013 0.000 0.282 89 V C -0.668 175.225 176.094 -0.335 0.000 1.031 89 V CA -0.446 61.735 62.300 -0.199 0.000 0.881 89 V CB 0.808 32.601 31.823 -0.050 0.000 0.982 89 V HN 0.618 nan 8.190 nan 0.000 0.451 90 F N 4.242 124.196 119.950 0.007 0.000 2.375 90 F HA 0.406 4.940 4.527 0.012 0.000 0.362 90 F C 0.878 176.712 175.800 0.056 0.000 1.129 90 F CA -0.514 57.488 58.000 0.003 0.000 1.154 90 F CB 0.421 39.396 39.000 -0.042 0.000 1.205 90 F HN 0.320 nan 8.300 nan 0.000 0.513 91 K N 2.613 123.116 120.400 0.172 0.000 2.298 91 K HA 0.065 4.392 4.320 0.013 0.000 0.280 91 K C -0.569 176.191 176.600 0.266 0.000 1.032 91 K CA -0.623 55.770 56.287 0.177 0.000 0.958 91 K CB 0.943 33.501 32.500 0.097 0.000 0.978 91 K HN 0.556 nan 8.250 nan 0.000 0.472 92 W N 4.329 125.676 121.300 0.079 0.000 2.272 92 W HA 0.039 4.707 4.660 0.013 0.000 0.318 92 W C 0.387 176.943 176.519 0.061 0.000 1.255 92 W CA -0.705 56.687 57.345 0.079 0.000 1.200 92 W CB 0.549 30.060 29.460 0.085 0.000 1.170 92 W HN 0.686 nan 8.180 nan 0.000 0.549 93 D N 2.216 122.480 120.400 -0.226 0.000 2.340 93 D HA 0.132 4.780 4.640 0.013 0.000 0.220 93 D C 1.579 177.461 176.300 -0.697 0.000 1.039 93 D CA 0.545 54.345 54.000 -0.333 0.000 0.866 93 D CB -0.233 40.480 40.800 -0.145 0.000 0.913 93 D HN 0.736 nan 8.370 nan 0.000 0.523 94 G N -0.172 107.618 108.800 -1.683 0.000 2.157 94 G HA2 -0.249 3.719 3.960 0.013 0.000 0.248 94 G HA3 -0.249 3.719 3.960 0.013 0.000 0.248 94 G C 0.148 174.473 174.900 -0.958 0.000 0.979 94 G CA 0.040 44.063 45.100 -1.794 0.000 0.650 94 G HN 0.327 nan 8.290 nan 0.000 0.529 95 K N 0.407 120.484 120.400 -0.538 0.000 2.123 95 K HA 0.543 4.870 4.320 0.013 0.000 0.248 95 K C -2.587 174.218 176.600 0.341 0.000 0.969 95 K CA -2.190 54.084 56.287 -0.022 0.000 0.882 95 K CB 1.030 33.533 32.500 0.005 0.000 1.080 95 K HN -0.033 nan 8.250 nan 0.000 0.441 96 P HA 0.137 nan 4.420 nan 0.000 0.264 96 P C -0.387 177.093 177.300 0.301 0.000 1.193 96 P CA 0.282 63.555 63.100 0.289 0.000 0.763 96 P CB 0.549 32.351 31.700 0.170 0.000 0.810 97 R N 1.760 122.434 120.500 0.289 0.000 2.902 97 R HA 0.621 4.969 4.340 0.013 0.000 0.258 97 R C 1.297 177.692 176.300 0.158 0.000 1.071 97 R CA -0.791 55.481 56.100 0.286 0.000 1.024 97 R CB 1.133 31.663 30.300 0.383 0.000 1.184 97 R HN 0.351 nan 8.270 nan 0.000 0.492 98 A N 1.368 124.300 122.820 0.187 0.000 1.969 98 A HA 0.010 4.337 4.320 0.013 0.000 0.218 98 A C 0.501 177.915 177.584 -0.284 0.000 1.169 98 A CA 1.264 53.304 52.037 0.005 0.000 0.635 98 A CB 0.049 19.124 19.000 0.125 0.000 0.810 98 A HN 0.343 nan 8.150 nan 0.000 0.445 99 M N -1.021 118.185 119.600 -0.657 0.000 2.383 99 M HA 0.291 4.778 4.480 0.013 0.000 0.325 99 M C 0.657 176.665 176.300 -0.487 0.000 1.092 99 M CA -0.440 54.390 55.300 -0.784 0.000 0.961 99 M CB 1.476 33.153 32.600 -1.539 0.000 1.672 99 M HN 0.285 nan 8.290 nan 0.000 0.438 100 K N 1.900 122.112 120.400 -0.313 0.000 2.152 100 K HA -0.158 4.170 4.320 0.013 0.000 0.206 100 K C 1.237 177.698 176.600 -0.231 0.000 1.048 100 K CA 1.762 57.920 56.287 -0.215 0.000 0.933 100 K CB 0.303 32.714 32.500 -0.148 0.000 0.721 100 K HN 0.666 nan 8.250 nan 0.000 0.447 101 Q N -0.965 118.679 119.800 -0.260 0.000 2.364 101 Q HA -0.156 4.191 4.340 0.013 0.000 0.209 101 Q C 1.069 177.067 176.000 -0.004 0.000 0.977 101 Q CA 0.980 56.691 55.803 -0.152 0.000 0.885 101 Q CB 0.038 28.691 28.738 -0.142 0.000 0.941 101 Q HN 0.459 nan 8.270 nan 0.000 0.464 102 W N 0.952 122.159 121.300 -0.154 0.000 3.197 102 W HA 0.130 4.797 4.660 0.013 0.000 0.274 102 W C 0.075 176.349 176.519 -0.408 0.000 1.297 102 W CA -0.205 57.031 57.345 -0.183 0.000 1.662 102 W CB 0.052 29.456 29.460 -0.093 0.000 1.106 102 W HN 0.084 nan 8.180 nan 0.000 0.663 103 E N 2.230 122.170 120.200 -0.434 0.000 1.979 103 E HA 0.214 4.572 4.350 0.013 0.000 0.285 103 E C 0.354 176.115 176.600 -1.398 0.000 1.188 103 E CA 0.055 55.642 56.400 -1.355 0.000 1.214 103 E CB -0.269 28.794 29.700 -1.062 0.000 1.210 103 E HN 0.180 nan 8.360 nan 0.000 0.477 104 R N -0.043 119.954 120.500 -0.839 0.000 2.825 104 R HA 0.211 4.558 4.340 0.013 0.000 0.274 104 R C -1.643 174.695 176.300 0.062 0.000 1.026 104 R CA -1.064 54.914 56.100 -0.203 0.000 0.867 104 R CB 0.388 30.615 30.300 -0.122 0.000 1.268 104 R HN -0.127 nan 8.270 nan 0.000 0.491 105 D N 1.401 121.909 120.400 0.180 0.000 2.443 105 D HA 0.295 4.942 4.640 0.013 0.000 0.239 105 D C -0.231 176.152 176.300 0.139 0.000 1.136 105 D CA 0.443 54.553 54.000 0.183 0.000 0.879 105 D CB 0.684 41.578 40.800 0.156 0.000 1.195 105 D HN 0.319 nan 8.370 nan 0.000 0.443 106 L N 0.977 122.307 121.223 0.179 0.000 2.401 106 L HA 0.347 4.695 4.340 0.013 0.000 0.266 106 L C 0.815 177.840 176.870 0.259 0.000 0.991 106 L CA -0.891 54.054 54.840 0.175 0.000 0.818 106 L CB 2.187 44.325 42.059 0.132 0.000 1.321 106 L HN 0.398 nan 8.230 nan 0.000 0.413 107 T N -1.417 113.259 114.554 0.203 0.000 2.732 107 T HA 0.186 4.544 4.350 0.013 0.000 0.287 107 T C 0.936 175.830 174.700 0.324 0.000 0.993 107 T CA -0.509 61.731 62.100 0.234 0.000 0.966 107 T CB 0.891 69.852 68.868 0.154 0.000 1.047 107 T HN 0.467 nan 8.240 nan 0.000 0.527 108 L N 0.440 121.872 121.223 0.349 0.000 1.989 108 L HA 0.035 4.382 4.340 0.013 0.000 0.211 108 L C 2.957 179.928 176.870 0.168 0.000 1.071 108 L CA 1.994 57.020 54.840 0.311 0.000 0.749 108 L CB -1.008 41.210 42.059 0.264 0.000 0.890 108 L HN 0.863 nan 8.230 nan 0.000 0.431 109 R N -0.744 119.831 120.500 0.127 0.000 2.083 109 R HA -0.140 4.207 4.340 0.013 0.000 0.237 109 R C 2.198 178.543 176.300 0.075 0.000 1.137 109 R CA 1.623 57.772 56.100 0.082 0.000 0.951 109 R CB -0.924 29.413 30.300 0.063 0.000 0.851 109 R HN 0.546 nan 8.270 nan 0.000 0.434 110 G N -0.164 108.691 108.800 0.091 0.000 2.446 110 G HA2 -0.294 3.673 3.960 0.013 0.000 0.217 110 G HA3 -0.294 3.673 3.960 0.013 0.000 0.217 110 G C 1.539 176.480 174.900 0.067 0.000 1.168 110 G CA 0.806 45.953 45.100 0.078 0.000 0.771 110 G HN 0.505 nan 8.290 nan 0.000 0.551 111 A N 0.642 123.501 122.820 0.065 0.000 1.902 111 A HA 0.027 4.355 4.320 0.013 0.000 0.217 111 A C 2.417 180.025 177.584 0.041 0.000 1.181 111 A CA 1.369 53.419 52.037 0.021 0.000 0.623 111 A CB -0.337 18.605 19.000 -0.096 0.000 0.818 111 A HN 0.401 nan 8.150 nan 0.000 0.443 112 I N -0.708 119.895 120.570 0.054 0.000 2.202 112 I HA -0.252 3.926 4.170 0.013 0.000 0.242 112 I C 2.669 178.754 176.117 -0.053 0.000 1.091 112 I CA 1.213 62.462 61.300 -0.085 0.000 1.368 112 I CB -0.379 37.586 38.000 -0.059 0.000 1.058 112 I HN 0.350 nan 8.210 nan 0.000 0.410 113 Q N 0.289 120.092 119.800 0.006 0.000 2.224 113 Q HA -0.103 4.245 4.340 0.013 0.000 0.203 113 Q C 2.135 178.170 176.000 0.060 0.000 0.970 113 Q CA 1.614 57.434 55.803 0.028 0.000 0.865 113 Q CB -0.132 28.625 28.738 0.032 0.000 0.922 113 Q HN 0.605 nan 8.270 nan 0.000 0.445 114 V N -3.304 116.661 119.914 0.084 0.000 3.647 114 V HA 0.201 4.329 4.120 0.013 0.000 0.279 114 V C 0.422 176.675 176.094 0.265 0.000 1.314 114 V CA 0.102 62.509 62.300 0.177 0.000 1.125 114 V CB 0.018 31.982 31.823 0.234 0.000 0.907 114 V HN 0.143 nan 8.190 nan 0.000 0.434 115 S N 0.579 116.328 115.700 0.083 0.000 3.706 115 S HA -0.171 4.307 4.470 0.013 0.000 0.363 115 S C 0.670 175.134 174.600 -0.226 0.000 0.999 115 S CA 0.520 58.720 58.200 0.000 0.000 1.143 115 S CB -1.832 61.462 63.200 0.157 0.000 0.902 115 S HN 1.812 nan 8.310 nan 0.000 0.476 116 A N 0.820 123.333 122.820 -0.512 0.000 2.785 116 A HA 0.508 4.835 4.320 0.013 0.000 0.294 116 A C 1.399 178.455 177.584 -0.881 0.000 1.597 116 A CA -0.048 51.240 52.037 -1.249 0.000 1.283 116 A CB -0.151 18.443 19.000 -0.676 0.000 1.088 116 A HN 0.560 nan 8.150 nan 0.000 0.568 117 V N 4.122 123.354 119.914 -1.138 0.000 2.252 117 V HA -0.204 3.924 4.120 0.013 0.000 0.249 117 V C -0.053 175.892 176.094 -0.249 0.000 1.056 117 V CA 2.702 64.716 62.300 -0.477 0.000 1.022 117 V CB -1.379 30.293 31.823 -0.252 0.000 0.641 117 V HN 0.686 nan 8.190 nan 0.000 0.445 118 P HA -0.106 nan 4.420 nan 0.000 0.216 118 P C 1.935 179.185 177.300 -0.083 0.000 1.150 118 P CA 1.373 64.426 63.100 -0.078 0.000 0.837 118 P CB -0.163 31.539 31.700 0.003 0.000 0.786 119 V N -1.008 118.790 119.914 -0.194 0.000 2.287 119 V HA -0.226 3.902 4.120 0.013 0.000 0.248 119 V C 2.375 178.227 176.094 -0.403 0.000 1.053 119 V CA 1.897 64.002 62.300 -0.325 0.000 1.027 119 V CB -1.446 30.052 31.823 -0.541 0.000 0.646 119 V HN -0.049 nan 8.190 nan 0.000 0.447 120 F N -0.216 119.547 119.950 -0.311 0.000 2.512 120 F HA -0.035 4.499 4.527 0.011 0.000 0.296 120 F C 2.506 178.251 175.800 -0.091 0.000 1.110 120 F CA 0.853 58.682 58.000 -0.286 0.000 1.446 120 F CB -0.331 38.402 39.000 -0.444 0.000 1.092 120 F HN 0.132 nan 8.300 nan 0.000 0.554 121 Q N -0.269 119.644 119.800 0.189 0.000 2.096 121 Q HA -0.290 4.058 4.340 0.013 0.000 0.204 121 Q C 2.120 178.231 176.000 0.185 0.000 0.982 121 Q CA 1.809 57.796 55.803 0.307 0.000 0.850 121 Q CB -0.290 28.584 28.738 0.227 0.000 0.901 121 Q HN 0.292 nan 8.270 nan 0.000 0.422 122 Q N 0.898 120.744 119.800 0.077 0.000 2.123 122 Q HA -0.092 4.256 4.340 0.013 0.000 0.199 122 Q C 1.754 177.780 176.000 0.045 0.000 0.966 122 Q CA 1.257 57.095 55.803 0.058 0.000 0.845 122 Q CB -0.154 28.607 28.738 0.039 0.000 0.907 122 Q HN 0.402 nan 8.270 nan 0.000 0.439 123 I N 0.263 120.812 120.570 -0.035 0.000 2.118 123 I HA -0.350 3.828 4.170 0.013 0.000 0.241 123 I C 2.224 178.390 176.117 0.082 0.000 1.070 123 I CA 1.280 62.557 61.300 -0.038 0.000 1.327 123 I CB -0.589 37.271 38.000 -0.234 0.000 1.034 123 I HN 0.308 nan 8.210 nan 0.000 0.405 124 A N 0.789 123.718 122.820 0.181 0.000 1.908 124 A HA -0.238 4.090 4.320 0.013 0.000 0.218 124 A C 2.368 180.102 177.584 0.249 0.000 1.181 124 A CA 1.761 53.989 52.037 0.319 0.000 0.627 124 A CB -0.642 18.708 19.000 0.583 0.000 0.818 124 A HN 0.340 nan 8.150 nan 0.000 0.445 125 R N -0.289 120.327 120.500 0.193 0.000 2.083 125 R HA -0.155 4.193 4.340 0.013 0.000 0.237 125 R C 2.131 178.496 176.300 0.109 0.000 1.137 125 R CA 1.750 57.933 56.100 0.139 0.000 0.951 125 R CB -0.369 29.995 30.300 0.107 0.000 0.851 125 R HN 0.690 nan 8.270 nan 0.000 0.434 126 E N 0.114 120.370 120.200 0.095 0.000 2.152 126 E HA -0.117 4.240 4.350 0.013 0.000 0.192 126 E C 2.065 178.713 176.600 0.081 0.000 0.983 126 E CA 1.025 57.470 56.400 0.074 0.000 0.818 126 E CB 0.066 29.801 29.700 0.059 0.000 0.758 126 E HN 0.100 nan 8.360 nan 0.000 0.467 127 V N 0.611 120.586 119.914 0.102 0.000 2.255 127 V HA -0.141 3.987 4.120 0.013 0.000 0.247 127 V C 1.195 177.360 176.094 0.119 0.000 1.051 127 V CA 1.506 63.874 62.300 0.113 0.000 1.018 127 V CB -1.125 30.784 31.823 0.142 0.000 0.641 127 V HN 0.539 nan 8.190 nan 0.000 0.445 128 G N -0.716 108.164 108.800 0.132 0.000 2.705 128 G HA2 -0.218 3.750 3.960 0.013 0.000 0.686 128 G HA3 -0.218 3.750 3.960 0.013 0.000 0.686 128 G C 0.324 175.284 174.900 0.100 0.000 1.285 128 G CA 0.214 45.377 45.100 0.105 0.000 0.800 128 G HN 0.375 nan 8.290 nan 0.000 0.611 129 E N -0.359 119.879 120.200 0.062 0.000 2.085 129 E HA -0.136 4.222 4.350 0.013 0.000 0.194 129 E C 2.603 179.205 176.600 0.003 0.000 0.994 129 E CA 2.048 58.457 56.400 0.015 0.000 0.801 129 E CB -0.109 29.581 29.700 -0.016 0.000 0.743 129 E HN 0.528 nan 8.360 nan 0.000 0.453 130 V N 1.138 121.059 119.914 0.011 0.000 2.261 130 V HA -0.271 3.857 4.120 0.013 0.000 0.246 130 V C 2.506 178.604 176.094 0.006 0.000 1.047 130 V CA 2.236 64.534 62.300 -0.003 0.000 1.015 130 V CB -0.572 31.250 31.823 -0.002 0.000 0.642 130 V HN 0.269 nan 8.190 nan 0.000 0.446 131 R N -0.911 119.621 120.500 0.054 0.000 2.075 131 R HA -0.134 4.214 4.340 0.013 0.000 0.232 131 R C 2.275 178.685 176.300 0.184 0.000 1.126 131 R CA 1.720 57.890 56.100 0.116 0.000 0.963 131 R CB -0.445 29.973 30.300 0.196 0.000 0.858 131 R HN 0.394 nan 8.270 nan 0.000 0.435 132 M N 1.080 120.773 119.600 0.155 0.000 2.080 132 M HA -0.219 4.269 4.480 0.013 0.000 0.260 132 M C 2.209 178.549 176.300 0.066 0.000 1.068 132 M CA 1.783 57.182 55.300 0.165 0.000 1.109 132 M CB -0.199 32.507 32.600 0.177 0.000 1.342 132 M HN -0.071 nan 8.290 nan 0.000 0.405 133 Q N 0.232 120.023 119.800 -0.014 0.000 2.061 133 Q HA -0.226 4.122 4.340 0.013 0.000 0.204 133 Q C 2.063 178.019 176.000 -0.073 0.000 0.984 133 Q CA 2.390 58.159 55.803 -0.058 0.000 0.846 133 Q CB -0.355 28.340 28.738 -0.073 0.000 0.902 133 Q HN 0.608 nan 8.270 nan 0.000 0.421 134 K N -1.169 119.167 120.400 -0.106 0.000 2.009 134 K HA -0.225 4.103 4.320 0.013 0.000 0.210 134 K C 1.907 178.313 176.600 -0.323 0.000 1.049 134 K CA 1.784 57.937 56.287 -0.223 0.000 0.929 134 K CB -0.352 31.960 32.500 -0.314 0.000 0.714 134 K HN 0.287 nan 8.250 nan 0.000 0.440 135 Y N 1.074 121.219 120.300 -0.259 0.000 2.242 135 Y HA -0.123 4.435 4.550 0.013 0.000 0.291 135 Y C 2.062 177.520 175.900 -0.738 0.000 1.137 135 Y CA 1.061 58.806 58.100 -0.592 0.000 1.181 135 Y CB -0.101 37.990 38.460 -0.614 0.000 0.989 135 Y HN 0.044 nan 8.280 nan 0.000 0.527 136 L N -0.043 121.071 121.223 -0.181 0.000 2.141 136 L HA -0.220 4.128 4.340 0.013 0.000 0.209 136 L C 2.454 179.349 176.870 0.041 0.000 1.094 136 L CA 1.455 56.292 54.840 -0.005 0.000 0.763 136 L CB -0.480 41.654 42.059 0.125 0.000 0.908 136 L HN 0.188 nan 8.230 nan 0.000 0.437 137 K N 0.911 121.293 120.400 -0.031 0.000 2.026 137 K HA -0.189 4.139 4.320 0.013 0.000 0.208 137 K C 2.122 178.730 176.600 0.014 0.000 1.048 137 K CA 1.344 57.628 56.287 -0.006 0.000 0.929 137 K CB 0.080 32.553 32.500 -0.044 0.000 0.713 137 K HN 0.155 nan 8.250 nan 0.000 0.439 138 K N -0.336 120.024 120.400 -0.066 0.000 2.103 138 K HA -0.124 4.203 4.320 0.013 0.000 0.207 138 K C 1.765 178.522 176.600 0.262 0.000 1.048 138 K CA 1.313 57.611 56.287 0.019 0.000 0.930 138 K CB -0.132 32.321 32.500 -0.079 0.000 0.716 138 K HN 0.169 nan 8.250 nan 0.000 0.444 139 F N 1.097 121.168 119.950 0.201 0.000 2.811 139 F HA 0.109 4.645 4.527 0.014 0.000 0.301 139 F C 0.700 176.660 175.800 0.266 0.000 1.151 139 F CA -0.360 57.813 58.000 0.288 0.000 1.412 139 F CB -0.746 38.504 39.000 0.416 0.000 1.113 139 F HN -0.194 nan 8.300 nan 0.000 0.579 140 S N -0.088 115.811 115.700 0.331 0.000 3.550 140 S HA -0.301 4.177 4.470 0.013 0.000 0.372 140 S C -0.205 174.531 174.600 0.226 0.000 0.966 140 S CA 0.103 58.434 58.200 0.219 0.000 1.229 140 S CB -2.426 60.869 63.200 0.158 0.000 0.917 140 S HN 0.489 nan 8.310 nan 0.000 0.496 141 Y N 2.191 122.572 120.300 0.134 0.000 2.595 141 Y HA 0.457 5.015 4.550 0.012 0.000 0.347 141 Y C 1.151 177.089 175.900 0.065 0.000 1.025 141 Y CA 1.060 59.199 58.100 0.065 0.000 1.295 141 Y CB -0.125 38.378 38.460 0.071 0.000 1.147 141 Y HN 0.688 nan 8.280 nan 0.000 0.515 142 G N 4.760 113.432 108.800 -0.215 0.000 2.566 142 G HA2 -0.456 3.511 3.960 0.013 0.000 0.280 142 G HA3 -0.456 3.511 3.960 0.013 0.000 0.280 142 G C 0.744 175.646 174.900 0.004 0.000 1.225 142 G CA 0.539 45.563 45.100 -0.127 0.000 0.966 142 G HN 0.884 nan 8.290 nan 0.000 0.560 143 N N 0.915 119.634 118.700 0.031 0.000 2.467 143 N HA 0.037 4.784 4.740 0.013 0.000 0.184 143 N C 1.156 176.693 175.510 0.044 0.000 1.106 143 N CA 1.439 54.507 53.050 0.030 0.000 0.892 143 N CB -0.076 38.423 38.487 0.020 0.000 0.969 143 N HN 1.061 nan 8.380 nan 0.000 0.454 144 Q N -1.005 118.847 119.800 0.087 0.000 2.494 144 Q HA -0.239 4.109 4.340 0.013 0.000 0.266 144 Q C -1.044 174.959 176.000 0.005 0.000 1.053 144 Q CA 0.713 56.564 55.803 0.080 0.000 1.029 144 Q CB -2.483 26.290 28.738 0.058 0.000 1.423 144 Q HN 0.707 nan 8.270 nan 0.000 0.516 145 N N 0.848 119.548 118.700 -0.000 0.000 2.501 145 N HA 0.419 5.167 4.740 0.013 0.000 0.245 145 N C 0.655 176.091 175.510 -0.123 0.000 0.974 145 N CA -0.228 52.791 53.050 -0.052 0.000 0.941 145 N CB 0.566 39.041 38.487 -0.019 0.000 1.122 145 N HN 0.359 nan 8.380 nan 0.000 0.507 146 I N 0.268 120.670 120.570 -0.281 0.000 3.914 146 I HA 0.343 4.521 4.170 0.013 0.000 0.333 146 I C -0.244 175.648 176.117 -0.374 0.000 1.449 146 I CA -0.542 60.370 61.300 -0.647 0.000 1.135 146 I CB 0.347 37.628 38.000 -1.198 0.000 1.073 146 I HN 0.157 nan 8.210 nan 0.000 0.401 147 S N 1.858 117.456 115.700 -0.169 0.000 2.568 147 S HA 0.466 4.944 4.470 0.013 0.000 0.282 147 S C 1.211 175.788 174.600 -0.038 0.000 1.338 147 S CA 0.556 58.702 58.200 -0.089 0.000 1.045 147 S CB 1.057 64.222 63.200 -0.059 0.000 0.873 147 S HN 0.822 nan 8.310 nan 0.000 0.516 148 G N 0.461 109.242 108.800 -0.031 0.000 2.260 148 G HA2 0.336 4.304 3.960 0.013 0.000 0.179 148 G HA3 0.336 4.304 3.960 0.013 0.000 0.179 148 G C 0.364 175.239 174.900 -0.043 0.000 1.002 148 G CA -0.195 44.887 45.100 -0.030 0.000 0.677 148 G HN 1.774 nan 8.290 nan 0.000 0.486 149 G N -1.167 107.622 108.800 -0.018 0.000 2.841 149 G HA2 0.272 4.240 3.960 0.013 0.000 0.684 149 G HA3 0.272 4.240 3.960 0.013 0.000 0.684 149 G C 0.358 175.282 174.900 0.040 0.000 1.273 149 G CA -0.038 45.050 45.100 -0.020 0.000 0.811 149 G HN 1.277 nan 8.290 nan 0.000 0.631 150 I N 0.658 121.273 120.570 0.075 0.000 2.493 150 I HA 0.027 4.204 4.170 0.013 0.000 0.254 150 I C 1.967 178.148 176.117 0.107 0.000 1.160 150 I CA 2.264 63.690 61.300 0.210 0.000 1.445 150 I CB 0.064 38.160 38.000 0.161 0.000 1.086 150 I HN 0.619 nan 8.210 nan 0.000 0.433 151 D N -0.346 119.998 120.400 -0.093 0.000 2.388 151 D HA 0.002 4.650 4.640 0.013 0.000 0.221 151 D C 1.091 177.005 176.300 -0.644 0.000 1.133 151 D CA 0.127 54.017 54.000 -0.183 0.000 0.831 151 D CB -0.347 40.465 40.800 0.021 0.000 0.962 151 D HN 0.589 nan 8.370 nan 0.000 0.502 152 K N -0.375 119.434 120.400 -0.986 0.000 2.614 152 K HA 0.080 4.407 4.320 0.013 0.000 0.198 152 K C 0.581 176.488 176.600 -1.155 0.000 1.338 152 K CA -0.458 55.181 56.287 -1.080 0.000 1.066 152 K CB -0.911 31.322 32.500 -0.445 0.000 1.119 152 K HN 0.033 nan 8.250 nan 0.000 0.609 153 F N 0.900 120.235 119.950 -1.025 0.000 2.293 153 F HA 0.116 4.651 4.527 0.013 0.000 0.300 153 F C 1.577 177.120 175.800 -0.428 0.000 1.086 153 F CA 0.141 57.814 58.000 -0.545 0.000 1.375 153 F CB -0.816 37.976 39.000 -0.347 0.000 1.045 153 F HN 0.176 nan 8.300 nan 0.000 0.516 154 W N -0.180 120.724 121.300 -0.661 0.000 2.699 154 W HA 0.187 4.856 4.660 0.015 0.000 0.249 154 W C 1.456 177.878 176.519 -0.163 0.000 1.280 154 W CA 0.219 57.293 57.345 -0.450 0.000 1.345 154 W CB -0.582 28.448 29.460 -0.717 0.000 1.128 154 W HN 0.107 nan 8.180 nan 0.000 0.642 155 L N -0.058 121.031 121.223 -0.223 0.000 2.694 155 L HA 0.276 4.624 4.340 0.013 0.000 0.228 155 L C 1.276 178.108 176.870 -0.063 0.000 1.048 155 L CA 1.189 56.019 54.840 -0.018 0.000 0.887 155 L CB -0.029 42.041 42.059 0.019 0.000 1.265 155 L HN 0.029 nan 8.230 nan 0.000 0.492 156 E N -1.128 118.980 120.200 -0.152 0.000 2.606 156 E HA 0.190 4.548 4.350 0.013 0.000 0.224 156 E C 0.876 177.433 176.600 -0.072 0.000 0.930 156 E CA 0.225 56.570 56.400 -0.092 0.000 1.125 156 E CB 1.338 30.976 29.700 -0.103 0.000 1.123 156 E HN 0.407 nan 8.360 nan 0.000 0.522 157 G N 0.485 109.234 108.800 -0.085 0.000 2.714 157 G HA2 0.025 3.993 3.960 0.013 0.000 0.197 157 G HA3 0.025 3.993 3.960 0.013 0.000 0.197 157 G C 0.590 175.499 174.900 0.015 0.000 1.449 157 G CA -0.101 44.982 45.100 -0.027 0.000 1.065 157 G HN -0.079 nan 8.290 nan 0.000 0.575 158 Q N -0.910 118.908 119.800 0.030 0.000 2.282 158 Q HA 0.210 4.558 4.340 0.013 0.000 0.206 158 Q C 0.206 176.239 176.000 0.055 0.000 0.878 158 Q CA -0.514 55.306 55.803 0.028 0.000 0.944 158 Q CB 0.451 29.190 28.738 0.001 0.000 1.100 158 Q HN 0.249 nan 8.270 nan 0.000 0.509 159 L N 2.354 123.639 121.223 0.104 0.000 2.410 159 L HA 0.170 4.518 4.340 0.013 0.000 0.273 159 L C -0.521 176.441 176.870 0.153 0.000 1.152 159 L CA 0.615 55.544 54.840 0.148 0.000 0.855 159 L CB 0.332 42.542 42.059 0.252 0.000 1.129 159 L HN -0.111 nan 8.230 nan 0.000 0.463 160 R N 6.283 126.862 120.500 0.132 0.000 2.621 160 R HA 0.602 4.950 4.340 0.013 0.000 0.284 160 R C -1.391 174.963 176.300 0.091 0.000 0.998 160 R CA -0.659 55.517 56.100 0.126 0.000 0.895 160 R CB 1.962 32.295 30.300 0.056 0.000 1.195 160 R HN 0.794 nan 8.270 nan 0.000 0.450 161 I N 0.548 121.199 120.570 0.135 0.000 2.802 161 I HA 0.352 4.530 4.170 0.013 0.000 0.298 161 I C -0.171 176.096 176.117 0.250 0.000 1.176 161 I CA -0.392 60.922 61.300 0.022 0.000 1.025 161 I CB 2.362 40.181 38.000 -0.301 0.000 1.243 161 I HN 0.799 nan 8.210 nan 0.000 0.424 162 S N 5.011 120.819 115.700 0.179 0.000 2.693 162 S HA 0.607 5.084 4.470 0.013 0.000 0.276 162 S C 1.007 175.850 174.600 0.404 0.000 1.192 162 S CA 0.042 58.425 58.200 0.306 0.000 0.994 162 S CB 1.721 65.009 63.200 0.147 0.000 1.012 162 S HN 0.833 nan 8.310 nan 0.000 0.550 163 A N 0.894 123.974 122.820 0.433 0.000 1.902 163 A HA 0.038 4.366 4.320 0.013 0.000 0.217 163 A C 2.145 179.866 177.584 0.228 0.000 1.181 163 A CA 1.561 53.844 52.037 0.411 0.000 0.623 163 A CB -1.385 17.799 19.000 0.306 0.000 0.818 163 A HN 0.787 nan 8.150 nan 0.000 0.443 164 V N 1.147 121.155 119.914 0.157 0.000 2.287 164 V HA -0.265 3.863 4.120 0.013 0.000 0.248 164 V C 2.533 178.666 176.094 0.065 0.000 1.053 164 V CA 2.262 64.618 62.300 0.094 0.000 1.027 164 V CB -0.945 30.919 31.823 0.068 0.000 0.646 164 V HN 0.699 nan 8.190 nan 0.000 0.447 165 N N -0.344 118.390 118.700 0.056 0.000 2.188 165 N HA -0.160 4.588 4.740 0.013 0.000 0.184 165 N C 1.929 177.444 175.510 0.008 0.000 1.018 165 N CA 1.268 54.323 53.050 0.007 0.000 0.858 165 N CB -0.140 38.317 38.487 -0.050 0.000 0.989 165 N HN 0.489 nan 8.380 nan 0.000 0.426 166 Q N 0.173 119.984 119.800 0.018 0.000 2.061 166 Q HA -0.086 4.262 4.340 0.013 0.000 0.204 166 Q C 2.145 178.207 176.000 0.104 0.000 0.984 166 Q CA 1.176 57.005 55.803 0.044 0.000 0.846 166 Q CB -0.452 28.299 28.738 0.021 0.000 0.902 166 Q HN 0.252 nan 8.270 nan 0.000 0.421 167 V N 1.579 121.536 119.914 0.072 0.000 2.295 167 V HA -0.263 3.865 4.120 0.013 0.000 0.246 167 V C 2.125 178.154 176.094 -0.107 0.000 1.049 167 V CA 1.986 64.295 62.300 0.014 0.000 1.024 167 V CB -0.570 31.277 31.823 0.040 0.000 0.648 167 V HN 0.389 nan 8.190 nan 0.000 0.447 168 E N -0.550 119.614 120.200 -0.062 0.000 2.058 168 E HA -0.264 4.094 4.350 0.013 0.000 0.194 168 E C 2.053 178.608 176.600 -0.076 0.000 0.997 168 E CA 1.730 58.071 56.400 -0.098 0.000 0.801 168 E CB -0.297 29.387 29.700 -0.026 0.000 0.746 168 E HN 0.622 nan 8.360 nan 0.000 0.450 169 F N 1.451 121.335 119.950 -0.109 0.000 2.102 169 F HA -0.164 4.372 4.527 0.015 0.000 0.298 169 F C 1.894 177.619 175.800 -0.124 0.000 1.105 169 F CA 1.322 59.277 58.000 -0.076 0.000 1.239 169 F CB -0.133 38.875 39.000 0.014 0.000 0.991 169 F HN -0.096 nan 8.300 nan 0.000 0.474 170 L N 0.095 121.227 121.223 -0.152 0.000 2.093 170 L HA -0.173 4.175 4.340 0.013 0.000 0.208 170 L C 2.531 179.124 176.870 -0.463 0.000 1.085 170 L CA 1.720 56.439 54.840 -0.202 0.000 0.755 170 L CB -0.864 41.290 42.059 0.159 0.000 0.904 170 L HN 0.263 nan 8.230 nan 0.000 0.435 171 E N 0.168 119.975 120.200 -0.654 0.000 2.058 171 E HA -0.219 4.139 4.350 0.013 0.000 0.194 171 E C 2.194 178.471 176.600 -0.539 0.000 0.997 171 E CA 1.686 57.489 56.400 -0.995 0.000 0.801 171 E CB 0.096 29.096 29.700 -1.167 0.000 0.746 171 E HN 0.378 nan 8.360 nan 0.000 0.450 172 S N 0.903 116.342 115.700 -0.435 0.000 2.359 172 S HA -0.193 4.284 4.470 0.013 0.000 0.224 172 S C 1.881 176.245 174.600 -0.393 0.000 1.035 172 S CA 1.214 59.207 58.200 -0.345 0.000 1.018 172 S CB -0.441 62.591 63.200 -0.280 0.000 0.876 172 S HN 0.306 nan 8.310 nan 0.000 0.448 173 L N 0.904 121.802 121.223 -0.540 0.000 2.012 173 L HA -0.134 4.214 4.340 0.013 0.000 0.210 173 L C 2.062 178.691 176.870 -0.401 0.000 1.073 173 L CA 1.877 56.425 54.840 -0.486 0.000 0.748 173 L CB -1.031 40.709 42.059 -0.532 0.000 0.891 173 L HN 0.381 nan 8.230 nan 0.000 0.431 174 Y N -0.146 119.729 120.300 -0.707 0.000 2.151 174 Y HA -0.237 4.322 4.550 0.015 0.000 0.284 174 Y C 2.030 177.686 175.900 -0.408 0.000 1.166 174 Y CA 2.081 59.729 58.100 -0.754 0.000 1.163 174 Y CB -0.244 37.626 38.460 -0.983 0.000 0.974 174 Y HN 0.231 nan 8.280 nan 0.000 0.511 175 L N 0.635 121.693 121.223 -0.275 0.000 2.599 175 L HA -0.037 4.310 4.340 0.013 0.000 0.230 175 L C 0.244 176.975 176.870 -0.231 0.000 1.141 175 L CA 0.520 55.213 54.840 -0.245 0.000 0.877 175 L CB -0.452 41.529 42.059 -0.130 0.000 1.009 175 L HN 0.315 nan 8.230 nan 0.000 0.447 176 N N 0.589 119.142 118.700 -0.245 0.000 2.754 176 N HA -0.206 4.542 4.740 0.013 0.000 0.248 176 N C 0.576 176.001 175.510 -0.143 0.000 1.093 176 N CA 0.845 53.782 53.050 -0.187 0.000 0.699 176 N CB -1.041 37.352 38.487 -0.156 0.000 1.016 176 N HN 0.467 nan 8.380 nan 0.000 0.552 177 K N 0.028 120.333 120.400 -0.158 0.000 2.358 177 K HA 0.257 4.585 4.320 0.013 0.000 0.197 177 K C 0.875 177.426 176.600 -0.081 0.000 1.025 177 K CA -0.039 56.184 56.287 -0.108 0.000 1.104 177 K CB 0.520 32.954 32.500 -0.110 0.000 0.855 177 K HN 0.190 nan 8.250 nan 0.000 0.531 178 L N 1.334 122.478 121.223 -0.131 0.000 2.473 178 L HA 0.021 4.369 4.340 0.013 0.000 0.268 178 L C 0.403 177.323 176.870 0.084 0.000 1.215 178 L CA -0.013 54.784 54.840 -0.071 0.000 0.823 178 L CB 0.719 42.581 42.059 -0.329 0.000 1.099 178 L HN -0.027 nan 8.230 nan 0.000 0.483 179 S N 2.022 117.890 115.700 0.279 0.000 3.900 179 S HA 0.494 4.972 4.470 0.013 0.000 0.248 179 S C 0.041 174.864 174.600 0.372 0.000 1.310 179 S CA -0.338 58.032 58.200 0.283 0.000 0.915 179 S CB -0.442 62.916 63.200 0.263 0.000 1.588 179 S HN 0.636 nan 8.310 nan 0.000 0.472 180 A N 1.778 124.729 122.820 0.219 0.000 2.597 180 A HA 0.705 5.033 4.320 0.013 0.000 0.292 180 A C 0.034 177.663 177.584 0.075 0.000 1.057 180 A CA -0.965 51.181 52.037 0.180 0.000 0.674 180 A CB 0.359 19.457 19.000 0.163 0.000 1.278 180 A HN 0.622 nan 8.150 nan 0.000 0.416 181 S N 0.497 116.229 115.700 0.054 0.000 2.566 181 S HA 0.155 4.632 4.470 0.013 0.000 0.280 181 S C 0.993 175.587 174.600 -0.009 0.000 1.343 181 S CA 0.684 58.896 58.200 0.020 0.000 1.036 181 S CB 0.779 63.989 63.200 0.016 0.000 0.866 181 S HN 1.011 nan 8.310 nan 0.000 0.526 182 K N 1.428 121.815 120.400 -0.022 0.000 2.097 182 K HA -0.144 4.183 4.320 0.013 0.000 0.205 182 K C 1.962 178.537 176.600 -0.041 0.000 1.050 182 K CA 1.609 57.870 56.287 -0.044 0.000 0.938 182 K CB -0.278 32.192 32.500 -0.050 0.000 0.718 182 K HN 0.806 nan 8.250 nan 0.000 0.442 183 E N 0.414 120.598 120.200 -0.028 0.000 2.065 183 E HA -0.238 4.120 4.350 0.013 0.000 0.201 183 E C 1.847 178.430 176.600 -0.029 0.000 1.016 183 E CA 1.589 57.973 56.400 -0.026 0.000 0.818 183 E CB -0.150 29.538 29.700 -0.020 0.000 0.749 183 E HN 0.376 nan 8.360 nan 0.000 0.453 184 N N 0.617 119.302 118.700 -0.025 0.000 2.188 184 N HA -0.136 4.612 4.740 0.013 0.000 0.184 184 N C 1.783 177.271 175.510 -0.036 0.000 1.018 184 N CA 0.939 53.974 53.050 -0.026 0.000 0.858 184 N CB -0.150 38.327 38.487 -0.017 0.000 0.989 184 N HN 0.289 nan 8.380 nan 0.000 0.426 185 Q N 0.358 120.126 119.800 -0.052 0.000 2.084 185 Q HA 0.000 4.348 4.340 0.013 0.000 0.202 185 Q C 2.138 178.111 176.000 -0.044 0.000 0.978 185 Q CA 0.810 56.566 55.803 -0.077 0.000 0.844 185 Q CB -0.106 28.561 28.738 -0.118 0.000 0.898 185 Q HN 0.351 nan 8.270 nan 0.000 0.426 186 L N 0.244 121.445 121.223 -0.038 0.000 2.046 186 L HA -0.192 4.156 4.340 0.013 0.000 0.208 186 L C 2.303 179.181 176.870 0.012 0.000 1.077 186 L CA 0.908 55.740 54.840 -0.012 0.000 0.747 186 L CB -0.370 41.675 42.059 -0.022 0.000 0.896 186 L HN 0.247 nan 8.230 nan 0.000 0.432 187 I N -0.803 119.763 120.570 -0.008 0.000 2.163 187 I HA -0.290 3.888 4.170 0.013 0.000 0.243 187 I C 2.402 178.530 176.117 0.018 0.000 1.085 187 I CA 1.256 62.550 61.300 -0.010 0.000 1.347 187 I CB -0.281 37.699 38.000 -0.034 0.000 1.044 187 I HN 0.020 nan 8.210 nan 0.000 0.408 188 V N 0.595 120.521 119.914 0.020 0.000 2.427 188 V HA -0.248 3.880 4.120 0.013 0.000 0.248 188 V C 2.386 178.528 176.094 0.081 0.000 1.051 188 V CA 1.632 63.954 62.300 0.036 0.000 1.048 188 V CB -0.693 31.136 31.823 0.010 0.000 0.666 188 V HN 0.369 nan 8.190 nan 0.000 0.456 189 K N -0.041 120.431 120.400 0.120 0.000 2.032 189 K HA -0.244 4.083 4.320 0.013 0.000 0.209 189 K C 2.257 179.025 176.600 0.280 0.000 1.048 189 K CA 1.845 58.283 56.287 0.252 0.000 0.927 189 K CB -0.167 32.479 32.500 0.243 0.000 0.712 189 K HN 0.516 nan 8.250 nan 0.000 0.441 190 E N 0.397 120.694 120.200 0.161 0.000 2.150 190 E HA -0.141 4.216 4.350 0.013 0.000 0.193 190 E C 1.766 178.385 176.600 0.032 0.000 0.985 190 E CA 0.717 57.174 56.400 0.094 0.000 0.814 190 E CB 0.028 29.765 29.700 0.061 0.000 0.752 190 E HN 0.314 nan 8.360 nan 0.000 0.466 191 A N 0.593 123.438 122.820 0.042 0.000 2.070 191 A HA -0.100 4.227 4.320 0.013 0.000 0.220 191 A C 1.940 179.520 177.584 -0.006 0.000 1.159 191 A CA 0.791 52.843 52.037 0.025 0.000 0.656 191 A CB -0.282 18.743 19.000 0.041 0.000 0.800 191 A HN 0.285 nan 8.150 nan 0.000 0.453 192 L N -0.168 121.051 121.223 -0.008 0.000 2.592 192 L HA 0.091 4.438 4.340 0.013 0.000 0.227 192 L C 0.076 176.817 176.870 -0.214 0.000 1.127 192 L CA -0.397 54.401 54.840 -0.071 0.000 0.884 192 L CB 0.142 42.168 42.059 -0.055 0.000 1.065 192 L HN 0.038 nan 8.230 nan 0.000 0.457 193 V N 1.000 120.729 119.914 -0.309 0.000 2.540 193 V HA -0.062 4.066 4.120 0.013 0.000 0.297 193 V C 1.411 177.377 176.094 -0.215 0.000 1.024 193 V CA 1.267 63.292 62.300 -0.458 0.000 1.105 193 V CB 0.856 32.454 31.823 -0.375 0.000 0.938 193 V HN 0.498 nan 8.190 nan 0.000 0.482 194 T N 0.514 114.964 114.554 -0.173 0.000 2.969 194 T HA 0.290 4.647 4.350 0.013 0.000 0.258 194 T C 0.227 174.921 174.700 -0.010 0.000 0.962 194 T CA -0.103 61.973 62.100 -0.041 0.000 0.903 194 T CB 0.423 69.325 68.868 0.057 0.000 1.177 194 T HN 0.613 nan 8.240 nan 0.000 0.511 195 E N 0.220 120.398 120.200 -0.036 0.000 2.304 195 E HA 0.639 4.997 4.350 0.013 0.000 0.277 195 E C -1.973 174.628 176.600 0.002 0.000 0.898 195 E CA -0.883 55.530 56.400 0.021 0.000 0.764 195 E CB 2.081 31.842 29.700 0.102 0.000 1.216 195 E HN 0.377 nan 8.360 nan 0.000 0.419 196 A N 2.590 125.431 122.820 0.034 0.000 2.398 196 A HA 0.920 5.248 4.320 0.013 0.000 0.301 196 A C -1.273 176.358 177.584 0.078 0.000 1.041 196 A CA 0.060 52.118 52.037 0.035 0.000 0.711 196 A CB 1.637 20.638 19.000 0.002 0.000 1.240 196 A HN 0.657 nan 8.150 nan 0.000 0.420 197 A N 2.826 125.712 122.820 0.109 0.000 2.593 197 A HA 0.877 5.205 4.320 0.013 0.000 0.290 197 A C -2.465 175.180 177.584 0.103 0.000 1.126 197 A CA -1.247 50.855 52.037 0.107 0.000 0.695 197 A CB 0.245 19.326 19.000 0.135 0.000 1.290 197 A HN 0.417 nan 8.150 nan 0.000 0.414 198 P HA -0.094 nan 4.420 nan 0.000 0.215 198 P C 0.420 177.774 177.300 0.091 0.000 1.157 198 P CA 1.585 64.728 63.100 0.072 0.000 0.874 198 P CB 0.290 32.022 31.700 0.055 0.000 0.790 199 E N -3.133 117.138 120.200 0.118 0.000 2.685 199 E HA 0.181 4.538 4.350 0.013 0.000 0.208 199 E C -0.844 175.897 176.600 0.234 0.000 0.996 199 E CA -0.265 56.219 56.400 0.140 0.000 1.054 199 E CB 0.180 29.949 29.700 0.115 0.000 1.075 199 E HN 0.197 nan 8.360 nan 0.000 0.460 200 Y N 0.731 121.065 120.300 0.057 0.000 2.323 200 Y HA 0.397 4.954 4.550 0.012 0.000 0.322 200 Y C -1.971 173.966 175.900 0.061 0.000 1.133 200 Y CA -1.205 56.932 58.100 0.062 0.000 1.093 200 Y CB 1.153 39.638 38.460 0.041 0.000 1.203 200 Y HN 0.002 nan 8.280 nan 0.000 0.427 201 L N 6.675 127.740 121.223 -0.263 0.000 2.438 201 L HA 0.819 5.167 4.340 0.013 0.000 0.270 201 L C -1.804 174.912 176.870 -0.256 0.000 0.972 201 L CA -0.729 54.015 54.840 -0.160 0.000 0.831 201 L CB 2.014 44.079 42.059 0.010 0.000 1.273 201 L HN 0.388 nan 8.230 nan 0.000 0.405 202 V N 4.400 124.172 119.914 -0.237 0.000 2.448 202 V HA 0.504 4.632 4.120 0.013 0.000 0.295 202 V C -0.490 175.412 176.094 -0.320 0.000 1.025 202 V CA -0.613 61.564 62.300 -0.205 0.000 0.859 202 V CB 1.519 33.303 31.823 -0.065 0.000 0.988 202 V HN 0.662 nan 8.190 nan 0.000 0.431 203 H N 3.178 121.901 119.070 -0.578 0.000 2.476 203 H HA 0.703 5.265 4.556 0.010 0.000 0.328 203 H C -0.183 174.757 175.328 -0.645 0.000 1.073 203 H CA -0.244 55.352 56.048 -0.754 0.000 1.229 203 H CB 2.130 30.963 29.762 -1.548 0.000 1.432 203 H HN 0.778 nan 8.280 nan 0.000 0.477 204 S N 2.833 118.372 115.700 -0.267 0.000 2.588 204 S HA 0.584 5.061 4.470 0.013 0.000 0.269 204 S C -1.193 173.389 174.600 -0.030 0.000 1.157 204 S CA -1.094 56.983 58.200 -0.204 0.000 0.824 204 S CB 3.315 66.514 63.200 -0.000 0.000 1.126 204 S HN 0.526 nan 8.310 nan 0.000 0.464 205 K N 0.929 121.337 120.400 0.013 0.000 2.525 205 K HA 0.641 4.969 4.320 0.013 0.000 0.254 205 K C -0.694 176.100 176.600 0.324 0.000 0.934 205 K CA -0.107 56.256 56.287 0.125 0.000 0.802 205 K CB 1.990 34.490 32.500 -0.000 0.000 1.295 205 K HN 1.005 nan 8.250 nan 0.000 0.433 206 T N -0.312 114.451 114.554 0.348 0.000 2.927 206 T HA 0.863 5.221 4.350 0.013 0.000 0.281 206 T C 0.264 175.152 174.700 0.313 0.000 0.998 206 T CA -0.682 61.663 62.100 0.408 0.000 1.019 206 T CB 1.637 70.677 68.868 0.287 0.000 1.061 206 T HN 0.610 nan 8.240 nan 0.000 0.518 207 G N 0.019 109.076 108.800 0.428 0.000 2.706 207 G HA2 0.595 4.563 3.960 0.013 0.000 0.297 207 G HA3 0.595 4.563 3.960 0.013 0.000 0.297 207 G C -2.145 173.100 174.900 0.574 0.000 1.403 207 G CA -0.784 44.577 45.100 0.436 0.000 0.954 207 G HN 0.740 nan 8.290 nan 0.000 0.500 208 F N 1.975 122.103 119.950 0.295 0.000 2.722 208 F HA 0.463 4.997 4.527 0.013 0.000 0.336 208 F C 0.744 176.673 175.800 0.214 0.000 1.216 208 F CA -1.011 57.127 58.000 0.231 0.000 1.065 208 F CB 1.900 41.001 39.000 0.169 0.000 1.325 208 F HN 0.528 nan 8.300 nan 0.000 0.524 209 S N 3.222 118.863 115.700 -0.099 0.000 2.558 209 S HA 0.613 5.091 4.470 0.013 0.000 0.217 209 S C 0.813 175.161 174.600 -0.419 0.000 0.975 209 S CA 0.357 58.475 58.200 -0.136 0.000 0.912 209 S CB -0.488 62.742 63.200 0.050 0.000 0.776 209 S HN 2.022 nan 8.310 nan 0.000 0.526 210 G N 0.366 108.524 108.800 -1.070 0.000 2.408 210 G HA2 -0.049 3.918 3.960 0.013 0.000 0.682 210 G HA3 -0.049 3.918 3.960 0.013 0.000 0.682 210 G C 0.135 174.815 174.900 -0.366 0.000 1.303 210 G CA -0.209 44.402 45.100 -0.815 0.000 0.966 210 G HN 1.115 nan 8.290 nan 0.000 0.560 211 V N -1.093 118.784 119.914 -0.061 0.000 3.647 211 V HA 0.565 4.693 4.120 0.013 0.000 0.279 211 V C 2.182 178.307 176.094 0.052 0.000 1.314 211 V CA 1.534 63.895 62.300 0.101 0.000 1.125 211 V CB -0.613 31.300 31.823 0.149 0.000 0.907 211 V HN 2.908 nan 8.190 nan 0.000 0.434 212 G N 1.958 110.764 108.800 0.010 0.000 2.652 212 G HA2 -0.320 3.648 3.960 0.013 0.000 0.318 212 G HA3 -0.320 3.648 3.960 0.013 0.000 0.318 212 G C 0.335 175.251 174.900 0.027 0.000 1.295 212 G CA 1.799 46.909 45.100 0.018 0.000 0.999 212 G HN 1.507 nan 8.290 nan 0.000 0.548 213 T N -3.632 110.941 114.554 0.031 0.000 2.807 213 T HA 0.705 5.062 4.350 0.013 0.000 0.277 213 T C 1.006 175.726 174.700 0.034 0.000 1.006 213 T CA 0.614 62.731 62.100 0.030 0.000 1.006 213 T CB 2.141 71.023 68.868 0.024 0.000 1.274 213 T HN 0.732 nan 8.240 nan 0.000 0.569 214 E N 0.196 120.414 120.200 0.030 0.000 2.072 214 E HA -0.136 4.222 4.350 0.013 0.000 0.191 214 E C 2.157 178.774 176.600 0.029 0.000 0.985 214 E CA 1.516 57.934 56.400 0.030 0.000 0.801 214 E CB -0.151 29.564 29.700 0.025 0.000 0.750 214 E HN 0.709 nan 8.360 nan 0.000 0.452 215 S N -0.122 115.593 115.700 0.026 0.000 2.387 215 S HA -0.014 4.464 4.470 0.013 0.000 0.226 215 S C 0.897 175.515 174.600 0.030 0.000 1.026 215 S CA 0.418 58.633 58.200 0.025 0.000 0.972 215 S CB 0.096 63.308 63.200 0.020 0.000 0.814 215 S HN 0.097 nan 8.310 nan 0.000 0.477 216 N N 2.941 121.660 118.700 0.032 0.000 2.841 216 N HA 0.387 5.135 4.740 0.013 0.000 0.257 216 N C -3.037 172.500 175.510 0.044 0.000 1.396 216 N CA -1.244 51.829 53.050 0.039 0.000 0.823 216 N CB 1.614 40.121 38.487 0.033 0.000 1.162 216 N HN 0.391 nan 8.380 nan 0.000 0.503 217 P HA 0.090 nan 4.420 nan 0.000 0.271 217 P C 0.700 178.034 177.300 0.057 0.000 1.233 217 P CA 0.036 63.167 63.100 0.052 0.000 0.789 217 P CB 1.028 32.757 31.700 0.048 0.000 0.951 218 G N -0.369 108.466 108.800 0.059 0.000 2.588 218 G HA2 0.434 4.402 3.960 0.013 0.000 0.278 218 G HA3 0.434 4.402 3.960 0.013 0.000 0.278 218 G C -0.878 174.055 174.900 0.054 0.000 1.307 218 G CA -0.436 44.695 45.100 0.052 0.000 1.016 218 G HN 0.505 nan 8.290 nan 0.000 0.503 219 V N -0.901 119.047 119.914 0.058 0.000 2.823 219 V HA 0.806 4.934 4.120 0.013 0.000 0.312 219 V C -0.268 175.888 176.094 0.105 0.000 1.072 219 V CA -0.272 61.994 62.300 -0.057 0.000 0.937 219 V CB 1.665 33.367 31.823 -0.201 0.000 1.013 219 V HN 1.306 nan 8.190 nan 0.000 0.430 220 A N 5.184 128.015 122.820 0.018 0.000 2.365 220 A HA 0.906 5.233 4.320 0.013 0.000 0.318 220 A C -1.721 175.921 177.584 0.096 0.000 1.091 220 A CA -0.575 51.592 52.037 0.216 0.000 0.763 220 A CB 1.151 20.283 19.000 0.220 0.000 1.248 220 A HN 0.885 nan 8.150 nan 0.000 0.442 221 W N 0.002 121.483 121.300 0.301 0.000 2.781 221 W HA 0.666 5.334 4.660 0.014 0.000 0.345 221 W C -1.009 175.822 176.519 0.519 0.000 1.085 221 W CA 0.035 57.597 57.345 0.362 0.000 1.198 221 W CB 1.789 31.420 29.460 0.286 0.000 1.423 221 W HN 0.718 nan 8.180 nan 0.000 0.532 222 W N 4.132 125.838 121.300 0.676 0.000 2.884 222 W HA 0.595 5.262 4.660 0.012 0.000 0.336 222 W C -1.610 175.270 176.519 0.603 0.000 1.038 222 W CA -1.503 56.159 57.345 0.528 0.000 1.247 222 W CB 0.889 30.592 29.460 0.406 0.000 1.351 222 W HN 0.315 nan 8.180 nan 0.000 0.446 223 V N 4.370 124.330 119.914 0.077 0.000 3.001 223 V HA 1.094 5.222 4.120 0.013 0.000 0.314 223 V C -0.049 175.519 176.094 -0.878 0.000 1.099 223 V CA -0.087 62.041 62.300 -0.286 0.000 0.989 223 V CB 1.236 33.026 31.823 -0.055 0.000 1.040 223 V HN 1.262 nan 8.190 nan 0.000 0.434 224 G N 1.605 109.598 108.800 -1.345 0.000 2.404 224 G HA2 0.468 4.435 3.960 0.013 0.000 0.253 224 G HA3 0.468 4.435 3.960 0.013 0.000 0.253 224 G C -1.857 172.643 174.900 -0.666 0.000 1.253 224 G CA -0.060 44.463 45.100 -0.962 0.000 0.917 224 G HN 2.154 nan 8.290 nan 0.000 0.480 225 W N -0.885 120.184 121.300 -0.384 0.000 3.167 225 W HA 0.766 5.430 4.660 0.007 0.000 0.324 225 W C -1.348 175.167 176.519 -0.006 0.000 1.230 225 W CA -1.420 55.805 57.345 -0.200 0.000 1.184 225 W CB 1.412 30.616 29.460 -0.427 0.000 1.414 225 W HN 0.489 nan 8.180 nan 0.000 0.551 226 V N 2.297 122.337 119.914 0.210 0.000 2.448 226 V HA 0.341 4.469 4.120 0.013 0.000 0.295 226 V C -0.488 175.646 176.094 0.067 0.000 1.025 226 V CA -0.934 61.401 62.300 0.058 0.000 0.859 226 V CB 1.395 33.245 31.823 0.044 0.000 0.988 226 V HN 0.626 nan 8.190 nan 0.000 0.431 227 E N 3.972 124.169 120.200 -0.005 0.000 2.081 227 E HA 0.399 4.756 4.350 0.013 0.000 0.276 227 E C -0.554 176.046 176.600 -0.001 0.000 0.950 227 E CA -0.489 55.935 56.400 0.039 0.000 0.776 227 E CB 1.774 31.556 29.700 0.136 0.000 1.094 227 E HN 0.487 nan 8.360 nan 0.000 0.402 228 K N 4.328 124.817 120.400 0.149 0.000 2.358 228 K HA 0.153 4.480 4.320 0.013 0.000 0.260 228 K C -0.253 176.469 176.600 0.204 0.000 0.956 228 K CA -0.118 56.335 56.287 0.276 0.000 0.834 228 K CB 0.815 33.579 32.500 0.439 0.000 1.102 228 K HN 0.611 nan 8.250 nan 0.000 0.431 229 E N 0.350 120.656 120.200 0.175 0.000 3.289 229 E HA -0.343 4.015 4.350 0.013 0.000 0.386 229 E C 0.188 176.841 176.600 0.089 0.000 1.526 229 E CA 2.394 58.866 56.400 0.119 0.000 1.519 229 E CB -1.077 28.690 29.700 0.112 0.000 1.657 229 E HN 0.818 nan 8.360 nan 0.000 0.479 230 T N -1.056 113.538 114.554 0.066 0.000 3.134 230 T HA 0.360 4.718 4.350 0.013 0.000 0.260 230 T C 0.002 174.704 174.700 0.003 0.000 1.027 230 T CA 0.274 62.397 62.100 0.040 0.000 0.913 230 T CB 0.415 69.302 68.868 0.032 0.000 1.046 230 T HN 0.219 nan 8.240 nan 0.000 0.553 231 E N 0.907 121.099 120.200 -0.014 0.000 2.212 231 E HA 0.621 4.979 4.350 0.013 0.000 0.270 231 E C -1.315 175.139 176.600 -0.243 0.000 0.956 231 E CA -0.980 55.324 56.400 -0.161 0.000 0.825 231 E CB 2.015 31.581 29.700 -0.224 0.000 1.167 231 E HN 0.098 nan 8.360 nan 0.000 0.400 232 V N 4.555 124.192 119.914 -0.462 0.000 2.604 232 V HA 0.555 4.683 4.120 0.013 0.000 0.305 232 V C -1.712 173.884 176.094 -0.829 0.000 1.043 232 V CA -0.517 61.432 62.300 -0.584 0.000 0.888 232 V CB 1.014 32.365 31.823 -0.786 0.000 0.995 232 V HN 0.677 nan 8.190 nan 0.000 0.429 233 Y N 5.893 125.935 120.300 -0.429 0.000 2.326 233 Y HA 0.617 5.174 4.550 0.012 0.000 0.329 233 Y C -0.395 175.329 175.900 -0.292 0.000 0.973 233 Y CA -0.649 57.304 58.100 -0.246 0.000 1.162 233 Y CB 1.602 40.055 38.460 -0.011 0.000 1.147 233 Y HN 0.562 nan 8.280 nan 0.000 0.456 234 F N 4.646 124.689 119.950 0.155 0.000 2.385 234 F HA 0.587 5.121 4.527 0.012 0.000 0.336 234 F C -0.222 175.690 175.800 0.188 0.000 1.100 234 F CA -1.054 57.011 58.000 0.109 0.000 1.116 234 F CB 0.810 39.781 39.000 -0.048 0.000 1.166 234 F HN 0.333 nan 8.300 nan 0.000 0.511 235 F N 0.431 120.499 119.950 0.197 0.000 2.613 235 F HA 0.925 5.459 4.527 0.012 0.000 0.310 235 F C -1.381 174.490 175.800 0.118 0.000 1.085 235 F CA -1.636 56.393 58.000 0.048 0.000 0.945 235 F CB 1.349 40.397 39.000 0.080 0.000 1.298 235 F HN 0.610 nan 8.300 nan 0.000 0.455 236 A N 2.882 125.885 122.820 0.305 0.000 2.427 236 A HA 0.752 5.080 4.320 0.013 0.000 0.298 236 A C -2.391 175.595 177.584 0.671 0.000 1.036 236 A CA -0.523 51.779 52.037 0.442 0.000 0.701 236 A CB 1.130 20.345 19.000 0.359 0.000 1.250 236 A HN 0.983 nan 8.150 nan 0.000 0.412 237 F N 3.197 123.550 119.950 0.672 0.000 2.520 237 F HA 0.686 5.221 4.527 0.013 0.000 0.322 237 F C -0.358 175.637 175.800 0.325 0.000 1.103 237 F CA -0.494 57.863 58.000 0.596 0.000 0.926 237 F CB 1.887 41.269 39.000 0.637 0.000 1.154 237 F HN 0.785 nan 8.300 nan 0.000 0.453 238 N N 5.134 123.427 118.700 -0.678 0.000 2.455 238 N HA 0.745 5.493 4.740 0.013 0.000 0.278 238 N C -1.608 173.298 175.510 -1.006 0.000 1.291 238 N CA -0.927 51.577 53.050 -0.910 0.000 0.780 238 N CB 1.997 39.593 38.487 -1.484 0.000 1.520 238 N HN 0.692 nan 8.380 nan 0.000 0.486 239 M N -1.726 117.485 119.600 -0.648 0.000 2.520 239 M HA 0.557 5.045 4.480 0.013 0.000 0.280 239 M C -1.918 174.214 176.300 -0.279 0.000 1.232 239 M CA -0.897 54.185 55.300 -0.363 0.000 0.892 239 M CB 2.027 34.605 32.600 -0.038 0.000 1.728 239 M HN 0.171 nan 8.290 nan 0.000 0.475 240 D N 2.524 122.814 120.400 -0.184 0.000 2.424 240 D HA 0.504 5.151 4.640 0.013 0.000 0.244 240 D C -1.022 175.278 176.300 -0.000 0.000 1.134 240 D CA 0.446 54.392 54.000 -0.090 0.000 0.881 240 D CB 1.580 42.357 40.800 -0.037 0.000 1.191 240 D HN 0.690 nan 8.370 nan 0.000 0.445 241 I N 1.361 121.960 120.570 0.048 0.000 2.571 241 I HA 0.120 4.298 4.170 0.013 0.000 0.289 241 I C -0.828 175.366 176.117 0.129 0.000 1.115 241 I CA -0.529 60.836 61.300 0.109 0.000 1.045 241 I CB 1.695 39.804 38.000 0.181 0.000 1.238 241 I HN 0.192 nan 8.210 nan 0.000 0.424 242 D N 4.745 125.206 120.400 0.101 0.000 2.500 242 D HA 0.173 4.820 4.640 0.013 0.000 0.217 242 D C -0.406 175.951 176.300 0.094 0.000 1.159 242 D CA -0.008 54.048 54.000 0.093 0.000 0.828 242 D CB 0.277 41.114 40.800 0.061 0.000 1.039 242 D HN 0.295 nan 8.370 nan 0.000 0.512 243 N N 0.798 119.556 118.700 0.096 0.000 2.397 243 N HA 0.082 4.830 4.740 0.013 0.000 0.291 243 N C 0.117 175.660 175.510 0.055 0.000 1.065 243 N CA -0.179 52.914 53.050 0.072 0.000 0.884 243 N CB 2.102 40.610 38.487 0.036 0.000 1.551 243 N HN -0.097 nan 8.380 nan 0.000 0.487 244 E N 0.527 120.765 120.200 0.063 0.000 2.265 244 E HA -0.140 4.218 4.350 0.013 0.000 0.196 244 E C 1.396 177.937 176.600 -0.098 0.000 0.996 244 E CA 1.109 57.492 56.400 -0.028 0.000 0.832 244 E CB 0.268 29.989 29.700 0.034 0.000 0.756 244 E HN 0.694 nan 8.360 nan 0.000 0.491 245 S N 0.861 116.529 115.700 -0.054 0.000 2.419 245 S HA -0.086 4.392 4.470 0.013 0.000 0.233 245 S C 1.640 176.191 174.600 -0.082 0.000 1.016 245 S CA 0.697 58.858 58.200 -0.064 0.000 0.974 245 S CB 0.009 63.185 63.200 -0.039 0.000 0.786 245 S HN 0.068 nan 8.310 nan 0.000 0.492 246 K N 0.986 121.341 120.400 -0.075 0.000 2.487 246 K HA 0.225 4.553 4.320 0.013 0.000 0.192 246 K C 1.739 178.271 176.600 -0.114 0.000 1.027 246 K CA -0.158 56.086 56.287 -0.073 0.000 1.054 246 K CB -0.363 32.120 32.500 -0.028 0.000 0.824 246 K HN 0.329 nan 8.250 nan 0.000 0.510 247 L N 2.398 123.511 121.223 -0.183 0.000 2.013 247 L HA -0.141 4.207 4.340 0.013 0.000 0.212 247 L C -0.897 175.851 176.870 -0.204 0.000 1.073 247 L CA 2.230 56.915 54.840 -0.259 0.000 0.753 247 L CB -1.667 40.158 42.059 -0.391 0.000 0.890 247 L HN 0.038 nan 8.230 nan 0.000 0.432 248 P HA -0.135 nan 4.420 nan 0.000 0.225 248 P C 2.097 179.246 177.300 -0.252 0.000 1.148 248 P CA 0.963 63.929 63.100 -0.222 0.000 0.779 248 P CB -0.070 31.511 31.700 -0.198 0.000 0.780 249 L N 0.236 121.336 121.223 -0.205 0.000 2.265 249 L HA -0.136 4.212 4.340 0.013 0.000 0.215 249 L C 2.869 179.560 176.870 -0.299 0.000 1.117 249 L CA 1.255 55.957 54.840 -0.229 0.000 0.782 249 L CB -0.856 41.127 42.059 -0.126 0.000 0.914 249 L HN 0.055 nan 8.230 nan 0.000 0.441 250 R N 0.437 120.836 120.500 -0.169 0.000 2.152 250 R HA -0.159 4.189 4.340 0.013 0.000 0.232 250 R C 1.785 177.857 176.300 -0.380 0.000 1.117 250 R CA 1.219 57.271 56.100 -0.080 0.000 0.981 250 R CB -0.260 30.143 30.300 0.171 0.000 0.870 250 R HN 0.344 nan 8.270 nan 0.000 0.451 251 K N 0.710 120.774 120.400 -0.560 0.000 2.244 251 K HA 0.049 4.377 4.320 0.013 0.000 0.200 251 K C 2.312 178.484 176.600 -0.713 0.000 1.052 251 K CA 0.949 56.688 56.287 -0.913 0.000 0.980 251 K CB 0.341 32.177 32.500 -1.108 0.000 0.838 251 K HN 0.265 nan 8.250 nan 0.000 0.481 252 S N 1.416 116.782 115.700 -0.556 0.000 2.371 252 S HA -0.080 4.398 4.470 0.013 0.000 0.224 252 S C 2.086 176.372 174.600 -0.522 0.000 1.029 252 S CA 0.699 58.622 58.200 -0.461 0.000 0.978 252 S CB -0.507 62.484 63.200 -0.348 0.000 0.833 252 S HN 0.133 nan 8.310 nan 0.000 0.466 253 I N 2.830 123.004 120.570 -0.660 0.000 2.142 253 I HA -0.076 4.101 4.170 0.013 0.000 0.240 253 I C -0.582 175.001 176.117 -0.890 0.000 1.078 253 I CA 1.196 62.026 61.300 -0.784 0.000 1.343 253 I CB -1.324 36.105 38.000 -0.951 0.000 1.046 253 I HN 0.280 nan 8.210 nan 0.000 0.405 254 P HA -0.104 nan 4.420 nan 0.000 0.217 254 P C 1.615 178.423 177.300 -0.821 0.000 1.150 254 P CA 1.581 63.943 63.100 -1.230 0.000 0.832 254 P CB -0.246 30.920 31.700 -0.890 0.000 0.787 255 T N 0.432 114.686 114.554 -0.499 0.000 2.708 255 T HA -0.107 4.251 4.350 0.013 0.000 0.266 255 T C 1.784 176.269 174.700 -0.358 0.000 1.037 255 T CA 1.374 63.274 62.100 -0.333 0.000 1.146 255 T CB -0.434 68.268 68.868 -0.277 0.000 0.865 255 T HN 0.250 nan 8.240 nan 0.000 0.435 256 K N 0.624 120.789 120.400 -0.391 0.000 2.057 256 K HA -0.002 4.325 4.320 0.013 0.000 0.207 256 K C 2.244 178.634 176.600 -0.350 0.000 1.049 256 K CA 1.157 57.251 56.287 -0.322 0.000 0.931 256 K CB -0.392 31.930 32.500 -0.296 0.000 0.714 256 K HN 0.337 nan 8.250 nan 0.000 0.440 257 I N 1.041 121.304 120.570 -0.512 0.000 2.127 257 I HA -0.333 3.845 4.170 0.013 0.000 0.241 257 I C 2.544 178.373 176.117 -0.480 0.000 1.075 257 I CA 1.496 62.429 61.300 -0.610 0.000 1.334 257 I CB -0.256 37.156 38.000 -0.979 0.000 1.040 257 I HN 0.198 nan 8.210 nan 0.000 0.405 258 M N -0.157 119.175 119.600 -0.448 0.000 2.159 258 M HA -0.202 4.286 4.480 0.013 0.000 0.263 258 M C 2.139 178.310 176.300 -0.216 0.000 1.063 258 M CA 1.725 56.851 55.300 -0.289 0.000 1.110 258 M CB -0.428 32.008 32.600 -0.274 0.000 1.374 258 M HN 0.209 nan 8.290 nan 0.000 0.411 259 E N 0.058 120.134 120.200 -0.206 0.000 2.150 259 E HA -0.150 4.208 4.350 0.013 0.000 0.193 259 E C 2.058 178.590 176.600 -0.113 0.000 0.985 259 E CA 1.593 57.902 56.400 -0.152 0.000 0.814 259 E CB -0.118 29.490 29.700 -0.153 0.000 0.752 259 E HN 0.537 nan 8.360 nan 0.000 0.466 260 S N 0.934 116.566 115.700 -0.113 0.000 2.423 260 S HA -0.100 4.377 4.470 0.013 0.000 0.231 260 S C 1.624 176.228 174.600 0.008 0.000 1.014 260 S CA 0.734 58.908 58.200 -0.043 0.000 0.965 260 S CB 0.049 63.236 63.200 -0.022 0.000 0.785 260 S HN 0.106 nan 8.310 nan 0.000 0.495 261 E N 0.693 120.887 120.200 -0.010 0.000 2.479 261 E HA 0.235 4.592 4.350 0.013 0.000 0.193 261 E C 1.421 178.017 176.600 -0.007 0.000 1.049 261 E CA 0.587 57.012 56.400 0.043 0.000 0.870 261 E CB 0.197 29.941 29.700 0.074 0.000 0.944 261 E HN 0.726 nan 8.360 nan 0.000 0.492 262 G N 1.584 110.356 108.800 -0.046 0.000 2.194 262 G HA2 -0.265 3.703 3.960 0.013 0.000 0.236 262 G HA3 -0.265 3.703 3.960 0.013 0.000 0.236 262 G C 0.406 175.259 174.900 -0.078 0.000 0.987 262 G CA -0.061 45.014 45.100 -0.042 0.000 0.635 262 G HN 0.264 nan 8.290 nan 0.000 0.520 263 I N 1.487 121.961 120.570 -0.161 0.000 2.471 263 I HA 0.585 4.762 4.170 0.013 0.000 0.294 263 I C 0.719 176.795 176.117 -0.068 0.000 1.123 263 I CA 0.449 61.643 61.300 -0.177 0.000 1.336 263 I CB 0.018 37.792 38.000 -0.376 0.000 1.430 263 I HN 0.337 nan 8.210 nan 0.000 0.533 264 I N 0.000 120.536 120.570 -0.057 0.000 2.984 264 I HA 0.000 4.178 4.170 0.013 0.000 0.288 264 I CA 0.000 61.125 61.300 -0.291 0.000 1.566 264 I CB 0.000 37.880 38.000 -0.200 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494