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 2pmi_1_C DATA FIRST_RESID 6 DATA SEQUENCE QFKQLEKXXX XXXXTVYKGL NKTTGVYVAL KEVKXXXXEG TPSTAIREIS DATA SEQUENCE LMKELKHENI VRLYDVIHTE NKLTLVFEFM DNDLKKYMDS RTVGNTPRGL DATA SEQUENCE ELNLVKYFQW QLLQGLAFCH ENKILHRDLK PQNLLINKRG QLKLGDFGLA DATA SEQUENCE RAFGIPVNTF SSEVVTLWYR APDVLMGSRT YSTSIDIWSC GCILAEMITG DATA SEQUENCE KPLFPGTNDE EQLKLIFDIM GTPNESLWPS VTKLPKYNPN IQQRPPRDLR DATA SEQUENCE QVLQPHTKEP LDGNLMDFLH GLLQLNPDMR LSAKQALHHP WFAEYY 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.873 176.000 -0.212 0.000 1.003 6 Q CA 0.000 55.606 55.803 -0.328 0.000 1.022 6 Q CB 0.000 28.442 28.738 -0.494 0.000 1.108 7 F N 1.361 121.287 119.950 -0.040 0.000 2.380 7 F HA 0.787 5.314 4.527 -0.000 0.000 0.319 7 F C 0.618 176.385 175.800 -0.054 0.000 1.113 7 F CA -1.751 56.219 58.000 -0.050 0.000 1.056 7 F CB 0.031 38.997 39.000 -0.057 0.000 1.289 7 F HN -0.058 nan 8.300 nan 0.000 0.515 8 K N 0.842 121.391 120.400 0.249 0.000 2.602 8 K HA -0.124 4.196 4.320 -0.000 0.000 0.272 8 K C -0.913 175.768 176.600 0.135 0.000 0.993 8 K CA 0.934 57.281 56.287 0.100 0.000 1.067 8 K CB 0.035 32.508 32.500 -0.044 0.000 0.805 8 K HN 0.858 nan 8.250 nan 0.000 0.480 9 Q N 2.188 122.029 119.800 0.068 0.000 2.399 9 Q HA 0.606 4.946 4.340 -0.000 0.000 0.276 9 Q C -0.643 175.401 176.000 0.074 0.000 1.098 9 Q CA -1.155 54.697 55.803 0.082 0.000 0.827 9 Q CB 1.652 30.419 28.738 0.048 0.000 1.386 9 Q HN 0.262 nan 8.270 nan 0.000 0.443 10 L N -0.142 121.153 121.223 0.121 0.000 2.813 10 L HA 0.523 4.863 4.340 -0.000 0.000 0.233 10 L C -0.916 176.057 176.870 0.171 0.000 1.313 10 L CA -0.534 54.377 54.840 0.118 0.000 1.390 10 L CB 0.944 43.066 42.059 0.105 0.000 1.671 10 L HN 0.599 nan 8.230 nan 0.000 0.481 11 E N 0.050 120.338 120.200 0.147 0.000 2.222 11 E HA 0.384 4.733 4.350 -0.000 0.000 0.267 11 E C -0.647 176.008 176.600 0.091 0.000 0.963 11 E CA -0.532 55.950 56.400 0.136 0.000 0.837 11 E CB 1.489 31.239 29.700 0.083 0.000 1.183 11 E HN 0.337 nan 8.360 nan 0.000 0.403 21 V N 6.291 126.291 119.914 0.144 0.000 2.732 21 V HA 0.804 4.924 4.120 -0.000 0.000 0.297 21 V C -1.138 175.040 176.094 0.140 0.000 1.060 21 V CA 0.328 62.764 62.300 0.228 0.000 1.038 21 V CB 0.838 32.749 31.823 0.148 0.000 1.003 21 V HN 0.835 nan 8.190 nan 0.000 0.481 22 Y N 3.610 124.000 120.300 0.150 0.000 2.698 22 Y HA 0.566 5.116 4.550 -0.000 0.000 0.332 22 Y C 0.217 176.234 175.900 0.197 0.000 1.119 22 Y CA -0.918 57.270 58.100 0.148 0.000 1.109 22 Y CB 1.530 40.061 38.460 0.119 0.000 1.308 22 Y HN 0.609 nan 8.280 nan 0.000 0.499 23 K N -0.237 120.371 120.400 0.348 0.000 2.502 23 K HA 0.827 5.147 4.320 -0.000 0.000 0.252 23 K C -0.626 176.106 176.600 0.219 0.000 1.043 23 K CA -0.282 56.166 56.287 0.268 0.000 0.999 23 K CB 1.511 34.108 32.500 0.162 0.000 1.343 23 K HN 0.915 nan 8.250 nan 0.000 0.513 24 G N -0.159 108.713 108.800 0.119 0.000 2.350 24 G HA2 0.303 4.262 3.960 -0.000 0.000 0.305 24 G HA3 0.303 4.262 3.960 -0.000 0.000 0.305 24 G C -2.260 172.546 174.900 -0.157 0.000 1.479 24 G CA -0.914 44.214 45.100 0.047 0.000 0.949 24 G HN 0.370 nan 8.290 nan 0.000 0.651 25 L N 0.709 121.771 121.223 -0.268 0.000 2.301 25 L HA 0.601 4.941 4.340 -0.000 0.000 0.264 25 L C 0.764 177.349 176.870 -0.475 0.000 1.016 25 L CA -1.132 53.422 54.840 -0.477 0.000 0.821 25 L CB 1.767 43.463 42.059 -0.605 0.000 1.346 25 L HN 0.738 nan 8.230 nan 0.000 0.429 26 N N 0.481 118.861 118.700 -0.532 0.000 2.294 26 N HA 0.136 4.876 4.740 -0.000 0.000 0.248 26 N C -0.335 175.085 175.510 -0.150 0.000 1.300 26 N CA -0.006 52.751 53.050 -0.488 0.000 0.925 26 N CB 0.712 38.963 38.487 -0.393 0.000 1.188 26 N HN 0.382 nan 8.380 nan 0.000 0.512 27 K N 0.584 120.971 120.400 -0.021 0.000 2.792 27 K HA 0.236 4.556 4.320 -0.000 0.000 0.207 27 K C -0.387 176.205 176.600 -0.014 0.000 1.103 27 K CA -0.044 56.250 56.287 0.012 0.000 1.048 27 K CB 0.512 33.059 32.500 0.078 0.000 0.777 27 K HN 0.563 nan 8.250 nan 0.000 0.468 28 T N -1.469 113.055 114.554 -0.049 0.000 3.265 28 T HA 0.067 4.417 4.350 -0.000 0.000 0.263 28 T C 0.056 174.717 174.700 -0.065 0.000 0.862 28 T CA 0.198 62.270 62.100 -0.046 0.000 0.900 28 T CB 1.096 69.941 68.868 -0.039 0.000 1.260 28 T HN -0.047 nan 8.240 nan 0.000 0.547 29 T N 1.191 115.686 114.554 -0.098 0.000 2.879 29 T HA 0.497 4.846 4.350 -0.000 0.000 0.290 29 T C 1.152 175.777 174.700 -0.124 0.000 0.993 29 T CA -0.320 61.720 62.100 -0.100 0.000 0.975 29 T CB 1.689 70.488 68.868 -0.114 0.000 0.981 29 T HN 0.202 nan 8.240 nan 0.000 0.439 30 G N 1.766 110.513 108.800 -0.087 0.000 2.615 30 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.213 30 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.213 30 G C 0.770 175.626 174.900 -0.073 0.000 1.135 30 G CA 0.099 45.143 45.100 -0.095 0.000 0.772 30 G HN 0.660 nan 8.290 nan 0.000 0.542 31 V N 1.341 121.211 119.914 -0.074 0.000 2.458 31 V HA 0.189 4.309 4.120 -0.000 0.000 0.287 31 V C 0.093 176.166 176.094 -0.035 0.000 1.009 31 V CA -1.094 61.202 62.300 -0.007 0.000 1.091 31 V CB -0.599 31.177 31.823 -0.079 0.000 0.960 31 V HN 0.301 nan 8.190 nan 0.000 0.476 32 Y N 4.612 124.869 120.300 -0.073 0.000 2.385 32 Y HA 0.483 5.033 4.550 -0.000 0.000 0.346 32 Y C 0.583 176.496 175.900 0.021 0.000 1.270 32 Y CA 0.530 58.574 58.100 -0.094 0.000 1.472 32 Y CB 0.921 39.267 38.460 -0.190 0.000 1.354 32 Y HN 0.498 nan 8.280 nan 0.000 0.611 33 V N 0.404 120.428 119.914 0.184 0.000 3.098 33 V HA 0.706 4.826 4.120 -0.000 0.000 0.294 33 V C -1.411 174.897 176.094 0.358 0.000 1.351 33 V CA -0.973 61.498 62.300 0.286 0.000 0.999 33 V CB 1.912 33.798 31.823 0.104 0.000 1.104 33 V HN 0.929 nan 8.190 nan 0.000 0.438 34 A N 6.178 129.276 122.820 0.465 0.000 2.301 34 A HA 0.831 5.151 4.320 -0.000 0.000 0.298 34 A C -0.880 176.966 177.584 0.436 0.000 1.185 34 A CA -0.324 51.998 52.037 0.474 0.000 0.830 34 A CB 0.422 19.677 19.000 0.425 0.000 1.112 34 A HN 0.847 nan 8.150 nan 0.000 0.508 35 L N 2.804 124.266 121.223 0.400 0.000 2.280 35 L HA 0.406 4.746 4.340 -0.000 0.000 0.287 35 L C 0.380 177.466 176.870 0.359 0.000 1.023 35 L CA -0.204 54.847 54.840 0.353 0.000 0.819 35 L CB 1.392 43.634 42.059 0.304 0.000 1.212 35 L HN 0.722 nan 8.230 nan 0.000 0.420 36 K N 4.204 124.821 120.400 0.362 0.000 2.292 36 K HA 0.337 4.657 4.320 -0.000 0.000 0.270 36 K C -0.582 176.152 176.600 0.223 0.000 1.062 36 K CA -0.436 56.061 56.287 0.350 0.000 0.916 36 K CB 0.780 33.618 32.500 0.564 0.000 1.166 36 K HN 0.527 nan 8.250 nan 0.000 0.458 37 E N 2.224 122.545 120.200 0.202 0.000 2.266 37 E HA 0.293 4.643 4.350 -0.000 0.000 0.277 37 E C -0.858 175.805 176.600 0.105 0.000 1.018 37 E CA -0.872 55.597 56.400 0.114 0.000 0.840 37 E CB 2.044 31.791 29.700 0.077 0.000 1.082 37 E HN 0.204 nan 8.360 nan 0.000 0.395 38 V N 2.755 122.708 119.914 0.064 0.000 2.789 38 V HA 0.381 4.501 4.120 -0.000 0.000 0.311 38 V C -0.116 176.003 176.094 0.043 0.000 1.073 38 V CA -0.879 61.457 62.300 0.059 0.000 0.921 38 V CB 2.020 33.876 31.823 0.055 0.000 1.009 38 V HN 0.527 nan 8.190 nan 0.000 0.426 45 G N 0.639 109.447 108.800 0.014 0.000 2.593 45 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.237 45 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.237 45 G C -0.048 174.867 174.900 0.025 0.000 1.312 45 G CA -0.304 44.806 45.100 0.017 0.000 0.896 45 G HN 0.376 nan 8.290 nan 0.000 0.574 46 T N 3.557 118.129 114.554 0.030 0.000 2.779 46 T HA 0.504 4.854 4.350 -0.000 0.000 0.296 46 T C -1.978 172.744 174.700 0.038 0.000 0.938 46 T CA -0.118 62.007 62.100 0.042 0.000 1.119 46 T CB 1.160 70.061 68.868 0.054 0.000 0.891 46 T HN 0.549 nan 8.240 nan 0.000 0.526 47 P HA -0.008 nan 4.420 nan 0.000 0.259 47 P C 0.850 178.173 177.300 0.038 0.000 1.163 47 P CA 0.233 63.355 63.100 0.037 0.000 0.760 47 P CB 0.476 32.202 31.700 0.043 0.000 0.762 48 S N 2.515 118.235 115.700 0.033 0.000 2.382 48 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 48 S C 1.847 176.472 174.600 0.040 0.000 1.027 48 S CA 2.054 60.274 58.200 0.033 0.000 0.991 48 S CB -0.824 62.392 63.200 0.028 0.000 0.823 48 S HN 0.687 nan 8.310 nan 0.000 0.469 49 T N -0.131 114.448 114.554 0.042 0.000 2.821 49 T HA 0.107 4.457 4.350 -0.000 0.000 0.267 49 T C 1.945 176.682 174.700 0.062 0.000 1.046 49 T CA 1.288 63.417 62.100 0.050 0.000 1.139 49 T CB -0.911 67.985 68.868 0.047 0.000 0.871 49 T HN 0.411 nan 8.240 nan 0.000 0.454 50 A N 2.068 124.924 122.820 0.061 0.000 1.873 50 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 50 A C 2.431 180.049 177.584 0.056 0.000 1.193 50 A CA 1.746 53.822 52.037 0.065 0.000 0.629 50 A CB -1.034 17.999 19.000 0.056 0.000 0.826 50 A HN 0.587 nan 8.150 nan 0.000 0.447 51 I N -1.368 119.231 120.570 0.049 0.000 2.069 51 I HA -0.323 3.847 4.170 -0.000 0.000 0.237 51 I C 2.818 178.960 176.117 0.043 0.000 1.053 51 I CA 2.032 63.357 61.300 0.043 0.000 1.311 51 I CB -0.486 37.537 38.000 0.039 0.000 1.030 51 I HN 0.369 nan 8.210 nan 0.000 0.398 52 R N 0.603 121.131 120.500 0.047 0.000 2.122 52 R HA -0.288 4.052 4.340 -0.000 0.000 0.236 52 R C 2.254 178.590 176.300 0.060 0.000 1.129 52 R CA 2.415 58.546 56.100 0.051 0.000 0.925 52 R CB -0.354 29.980 30.300 0.056 0.000 0.850 52 R HN 0.297 nan 8.270 nan 0.000 0.431 53 E N 0.360 120.609 120.200 0.082 0.000 2.045 53 E HA -0.264 4.086 4.350 -0.000 0.000 0.212 53 E C 1.847 178.493 176.600 0.077 0.000 1.039 53 E CA 2.515 58.985 56.400 0.116 0.000 0.860 53 E CB -0.339 29.455 29.700 0.157 0.000 0.776 53 E HN 0.375 nan 8.360 nan 0.000 0.467 54 I N 0.187 120.789 120.570 0.054 0.000 2.118 54 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 54 I C 2.703 178.817 176.117 -0.005 0.000 1.070 54 I CA 1.571 62.875 61.300 0.007 0.000 1.327 54 I CB -0.675 37.320 38.000 -0.009 0.000 1.034 54 I HN 0.217 nan 8.210 nan 0.000 0.405 55 S N 0.895 116.599 115.700 0.007 0.000 2.374 55 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 55 S C 2.034 176.624 174.600 -0.016 0.000 1.037 55 S CA 1.503 59.703 58.200 0.001 0.000 1.024 55 S CB -0.328 62.880 63.200 0.012 0.000 0.861 55 S HN 0.351 nan 8.310 nan 0.000 0.456 56 L N 0.568 121.778 121.223 -0.022 0.000 2.131 56 L HA 0.001 4.341 4.340 -0.000 0.000 0.206 56 L C 2.779 179.565 176.870 -0.139 0.000 1.087 56 L CA 0.631 55.434 54.840 -0.062 0.000 0.767 56 L CB -0.420 41.619 42.059 -0.034 0.000 0.917 56 L HN 0.332 nan 8.230 nan 0.000 0.441 57 M N 0.161 119.676 119.600 -0.141 0.000 2.082 57 M HA -0.258 4.222 4.480 -0.000 0.000 0.258 57 M C 2.217 178.456 176.300 -0.102 0.000 1.069 57 M CA 1.855 57.053 55.300 -0.169 0.000 1.102 57 M CB -1.001 31.552 32.600 -0.078 0.000 1.336 57 M HN 0.175 nan 8.290 nan 0.000 0.404 58 K N -0.268 120.096 120.400 -0.059 0.000 2.074 58 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 58 K C 1.950 178.544 176.600 -0.010 0.000 1.048 58 K CA 1.518 57.789 56.287 -0.027 0.000 0.926 58 K CB -0.213 32.277 32.500 -0.016 0.000 0.713 58 K HN 0.217 nan 8.250 nan 0.000 0.444 59 E N 0.571 120.754 120.200 -0.028 0.000 2.208 59 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 59 E C 0.185 176.795 176.600 0.017 0.000 0.988 59 E CA 0.580 56.968 56.400 -0.020 0.000 0.828 59 E CB 0.206 29.873 29.700 -0.055 0.000 0.763 59 E HN 0.152 nan 8.360 nan 0.000 0.478 60 L N 1.449 122.673 121.223 0.001 0.000 2.556 60 L HA 0.265 4.605 4.340 -0.000 0.000 0.245 60 L C -0.348 176.660 176.870 0.230 0.000 1.174 60 L CA -0.465 54.462 54.840 0.146 0.000 1.117 60 L CB 0.303 42.299 42.059 -0.105 0.000 1.409 60 L HN -0.246 nan 8.230 nan 0.000 0.411 61 K N 2.043 122.640 120.400 0.328 0.000 2.206 61 K HA 0.305 4.625 4.320 -0.000 0.000 0.268 61 K C -0.674 175.850 176.600 -0.127 0.000 1.111 61 K CA -0.068 56.275 56.287 0.092 0.000 0.955 61 K CB -0.131 32.410 32.500 0.068 0.000 1.406 61 K HN 0.232 nan 8.250 nan 0.000 0.427 62 H N 0.759 119.652 119.070 -0.296 0.000 3.046 62 H HA 0.056 4.612 4.556 -0.000 0.000 0.363 62 H C 0.285 175.460 175.328 -0.254 0.000 1.203 62 H CA -0.408 55.334 56.048 -0.510 0.000 1.169 62 H CB 1.558 30.790 29.762 -0.884 0.000 1.851 62 H HN 0.620 nan 8.280 nan 0.000 0.546 63 E N 2.023 121.926 120.200 -0.495 0.000 2.273 63 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 63 E C -0.150 176.470 176.600 0.032 0.000 1.002 63 E CA 1.571 57.840 56.400 -0.218 0.000 0.828 63 E CB -0.058 29.451 29.700 -0.317 0.000 0.747 63 E HN 0.538 nan 8.360 nan 0.000 0.491 64 N N 0.193 119.127 118.700 0.390 0.000 2.273 64 N HA 0.275 5.015 4.740 -0.000 0.000 0.231 64 N C -0.923 174.633 175.510 0.076 0.000 1.134 64 N CA -0.209 52.929 53.050 0.147 0.000 0.856 64 N CB 0.587 39.120 38.487 0.076 0.000 1.068 64 N HN 0.122 nan 8.380 nan 0.000 0.510 65 I N 1.124 121.761 120.570 0.111 0.000 2.512 65 I HA 0.208 4.378 4.170 -0.000 0.000 0.287 65 I C 0.037 176.176 176.117 0.037 0.000 1.069 65 I CA -0.956 60.396 61.300 0.087 0.000 1.056 65 I CB 2.259 40.306 38.000 0.078 0.000 1.229 65 I HN -0.256 nan 8.210 nan 0.000 0.429 66 V N 6.237 126.177 119.914 0.044 0.000 2.790 66 V HA -0.067 4.053 4.120 -0.000 0.000 0.304 66 V C 0.864 176.948 176.094 -0.017 0.000 1.142 66 V CA 0.461 62.764 62.300 0.005 0.000 1.282 66 V CB -0.258 31.575 31.823 0.016 0.000 0.877 66 V HN 0.695 nan 8.190 nan 0.000 0.504 67 R N 2.806 123.250 120.500 -0.093 0.000 2.500 67 R HA 0.567 4.907 4.340 -0.000 0.000 0.277 67 R C -0.748 175.401 176.300 -0.251 0.000 1.026 67 R CA -0.933 55.054 56.100 -0.188 0.000 1.058 67 R CB 1.123 31.252 30.300 -0.286 0.000 1.078 67 R HN 0.491 nan 8.270 nan 0.000 0.509 68 L N 3.437 124.529 121.223 -0.219 0.000 2.301 68 L HA 0.228 4.568 4.340 -0.000 0.000 0.278 68 L C -0.401 176.359 176.870 -0.184 0.000 1.022 68 L CA -0.140 54.554 54.840 -0.243 0.000 0.854 68 L CB 0.695 42.653 42.059 -0.169 0.000 1.226 68 L HN 0.611 nan 8.230 nan 0.000 0.429 69 Y N 1.839 122.107 120.300 -0.054 0.000 2.092 69 Y HA 0.088 4.638 4.550 -0.000 0.000 0.282 69 Y C 0.999 176.876 175.900 -0.038 0.000 1.126 69 Y CA 0.698 58.781 58.100 -0.028 0.000 1.111 69 Y CB -0.050 38.405 38.460 -0.009 0.000 0.987 69 Y HN 0.640 nan 8.280 nan 0.000 0.489 70 D N -2.894 117.575 120.400 0.115 0.000 2.639 70 D HA 0.472 5.112 4.640 -0.000 0.000 0.271 70 D C -1.809 174.460 176.300 -0.052 0.000 1.254 70 D CA -0.410 53.611 54.000 0.035 0.000 0.810 70 D CB 1.868 42.716 40.800 0.080 0.000 1.351 70 D HN -0.263 nan 8.370 nan 0.000 0.427 71 V N 1.838 121.702 119.914 -0.083 0.000 2.555 71 V HA 0.536 4.656 4.120 -0.000 0.000 0.302 71 V C -0.154 175.842 176.094 -0.164 0.000 1.038 71 V CA -0.632 61.571 62.300 -0.163 0.000 0.887 71 V CB 1.676 33.371 31.823 -0.213 0.000 0.991 71 V HN 0.469 nan 8.190 nan 0.000 0.434 72 I N 4.348 124.800 120.570 -0.196 0.000 2.355 72 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 72 I C -0.441 175.561 176.117 -0.191 0.000 0.999 72 I CA -0.516 60.686 61.300 -0.163 0.000 1.163 72 I CB 0.928 38.831 38.000 -0.160 0.000 1.316 72 I HN 0.578 nan 8.210 nan 0.000 0.454 73 H N 4.048 123.089 119.070 -0.047 0.000 2.502 73 H HA 0.472 5.028 4.556 -0.000 0.000 0.327 73 H C -0.309 174.993 175.328 -0.045 0.000 1.099 73 H CA 0.012 56.037 56.048 -0.039 0.000 1.323 73 H CB 1.985 31.730 29.762 -0.028 0.000 1.450 73 H HN 0.445 nan 8.280 nan 0.000 0.502 74 T N 3.106 117.730 114.554 0.116 0.000 3.933 74 T HA 0.045 4.395 4.350 -0.000 0.000 0.379 74 T C -1.169 173.550 174.700 0.032 0.000 1.232 74 T CA -0.789 61.334 62.100 0.039 0.000 1.122 74 T CB 0.362 69.224 68.868 -0.009 0.000 1.239 74 T HN 0.703 nan 8.240 nan 0.000 0.475 75 E N 4.340 124.549 120.200 0.015 0.000 3.661 75 E HA -0.214 4.136 4.350 -0.000 0.000 0.262 75 E C 0.670 177.276 176.600 0.010 0.000 0.817 75 E CA 0.728 57.133 56.400 0.008 0.000 0.977 75 E CB -0.075 29.623 29.700 -0.004 0.000 0.854 75 E HN 0.674 nan 8.360 nan 0.000 0.566 76 N N 1.174 119.885 118.700 0.019 0.000 2.936 76 N HA -0.190 4.550 4.740 -0.000 0.000 0.236 76 N C -0.728 174.794 175.510 0.020 0.000 0.930 76 N CA 1.523 54.584 53.050 0.018 0.000 0.966 76 N CB -0.564 37.928 38.487 0.008 0.000 1.090 76 N HN 0.431 nan 8.380 nan 0.000 0.592 77 K N 0.334 120.748 120.400 0.022 0.000 2.324 77 K HA 0.578 4.898 4.320 -0.000 0.000 0.253 77 K C -0.778 175.831 176.600 0.016 0.000 0.932 77 K CA -0.690 55.603 56.287 0.009 0.000 0.799 77 K CB 2.360 34.849 32.500 -0.018 0.000 1.154 77 K HN 0.004 nan 8.250 nan 0.000 0.425 78 L N 2.523 123.745 121.223 -0.002 0.000 2.427 78 L HA 0.313 4.653 4.340 -0.000 0.000 0.264 78 L C -0.876 175.961 176.870 -0.055 0.000 0.989 78 L CA -0.010 54.802 54.840 -0.046 0.000 0.865 78 L CB 1.444 43.496 42.059 -0.012 0.000 1.209 78 L HN 0.710 nan 8.230 nan 0.000 0.430 79 T N 2.944 117.442 114.554 -0.094 0.000 2.794 79 T HA 0.701 5.051 4.350 -0.000 0.000 0.280 79 T C -0.157 174.484 174.700 -0.100 0.000 0.987 79 T CA -0.673 61.391 62.100 -0.060 0.000 0.993 79 T CB 1.085 69.915 68.868 -0.062 0.000 0.939 79 T HN 0.470 nan 8.240 nan 0.000 0.449 80 L N 2.881 124.058 121.223 -0.078 0.000 2.322 80 L HA 0.626 4.966 4.340 -0.000 0.000 0.279 80 L C -0.456 176.238 176.870 -0.292 0.000 1.036 80 L CA -1.423 53.255 54.840 -0.271 0.000 0.807 80 L CB 1.967 43.797 42.059 -0.382 0.000 1.226 80 L HN 0.475 nan 8.230 nan 0.000 0.433 81 V N 3.298 123.003 119.914 -0.348 0.000 2.277 81 V HA 0.348 4.468 4.120 -0.000 0.000 0.269 81 V C -0.342 175.607 176.094 -0.242 0.000 1.036 81 V CA -0.284 61.963 62.300 -0.089 0.000 0.821 81 V CB 0.219 32.149 31.823 0.178 0.000 1.052 81 V HN 0.381 nan 8.190 nan 0.000 0.462 82 F N 2.170 122.170 119.950 0.084 0.000 2.425 82 F HA 0.473 5.000 4.527 -0.000 0.000 0.331 82 F C 0.956 176.739 175.800 -0.028 0.000 1.085 82 F CA -1.132 56.838 58.000 -0.050 0.000 1.028 82 F CB 1.083 40.075 39.000 -0.015 0.000 1.177 82 F HN 0.564 nan 8.300 nan 0.000 0.487 83 E N 1.652 121.822 120.200 -0.050 0.000 2.417 83 E HA 0.027 4.377 4.350 -0.000 0.000 0.261 83 E C -0.813 175.909 176.600 0.204 0.000 1.000 83 E CA -0.385 56.060 56.400 0.076 0.000 0.919 83 E CB 0.377 30.025 29.700 -0.086 0.000 0.955 83 E HN 0.503 nan 8.360 nan 0.000 0.455 84 F N 4.258 124.313 119.950 0.175 0.000 2.529 84 F HA 0.128 4.655 4.527 -0.000 0.000 0.365 84 F C -0.349 175.491 175.800 0.067 0.000 1.102 84 F CA -0.006 58.072 58.000 0.131 0.000 1.271 84 F CB 0.555 39.651 39.000 0.161 0.000 1.120 84 F HN 0.427 nan 8.300 nan 0.000 0.579 85 M N 5.860 124.905 119.600 -0.924 0.000 2.326 85 M HA 0.169 4.649 4.480 -0.000 0.000 0.306 85 M C 0.624 176.331 176.300 -0.988 0.000 1.054 85 M CA -0.647 54.257 55.300 -0.660 0.000 0.922 85 M CB 1.624 33.996 32.600 -0.381 0.000 1.632 85 M HN 0.592 nan 8.290 nan 0.000 0.436 86 D N 1.929 122.060 120.400 -0.447 0.000 2.123 86 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 86 D C 0.458 176.666 176.300 -0.154 0.000 0.992 86 D CA 1.465 55.362 54.000 -0.172 0.000 0.833 86 D CB 0.466 41.283 40.800 0.029 0.000 0.954 86 D HN 0.865 nan 8.370 nan 0.000 0.455 87 N N -0.631 117.967 118.700 -0.170 0.000 3.465 87 N HA 0.142 4.882 4.740 -0.000 0.000 0.332 87 N C -2.109 173.322 175.510 -0.132 0.000 1.492 87 N CA -0.768 52.219 53.050 -0.106 0.000 0.867 87 N CB 1.129 39.622 38.487 0.010 0.000 1.899 87 N HN -0.124 nan 8.380 nan 0.000 0.502 88 D N -0.915 119.443 120.400 -0.070 0.000 2.756 88 D HA 0.252 4.892 4.640 -0.000 0.000 0.226 88 D C 0.759 177.061 176.300 0.002 0.000 1.186 88 D CA -0.912 53.036 54.000 -0.086 0.000 0.845 88 D CB 1.882 42.630 40.800 -0.086 0.000 1.610 88 D HN 0.569 nan 8.370 nan 0.000 0.465 89 L N 0.658 121.866 121.223 -0.024 0.000 2.095 89 L HA -0.360 3.980 4.340 -0.000 0.000 0.229 89 L C 2.308 179.295 176.870 0.196 0.000 1.097 89 L CA 2.071 56.986 54.840 0.125 0.000 0.813 89 L CB -0.228 41.886 42.059 0.092 0.000 0.907 89 L HN 0.711 nan 8.230 nan 0.000 0.445 90 K N 0.158 120.625 120.400 0.111 0.000 1.978 90 K HA -0.305 4.015 4.320 -0.000 0.000 0.214 90 K C 2.234 178.913 176.600 0.132 0.000 1.049 90 K CA 2.301 58.659 56.287 0.119 0.000 0.939 90 K CB -0.247 32.304 32.500 0.084 0.000 0.721 90 K HN 0.234 nan 8.250 nan 0.000 0.441 91 K N -0.462 120.005 120.400 0.112 0.000 2.103 91 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 91 K C 2.215 178.912 176.600 0.162 0.000 1.048 91 K CA 1.602 57.955 56.287 0.110 0.000 0.930 91 K CB -0.343 32.206 32.500 0.083 0.000 0.716 91 K HN 0.221 nan 8.250 nan 0.000 0.444 92 Y N 1.049 121.382 120.300 0.055 0.000 2.165 92 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 92 Y C 1.964 177.913 175.900 0.082 0.000 1.155 92 Y CA 2.077 60.227 58.100 0.083 0.000 1.164 92 Y CB -0.054 38.487 38.460 0.135 0.000 0.978 92 Y HN 0.072 nan 8.280 nan 0.000 0.513 93 M N -1.152 118.547 119.600 0.165 0.000 2.334 93 M HA -0.072 4.407 4.480 -0.000 0.000 0.266 93 M C 1.226 177.541 176.300 0.026 0.000 1.082 93 M CA 1.397 56.728 55.300 0.052 0.000 1.141 93 M CB -0.170 32.491 32.600 0.100 0.000 1.380 93 M HN 0.045 nan 8.290 nan 0.000 0.440 94 D N 0.244 120.679 120.400 0.058 0.000 2.309 94 D HA -0.078 4.562 4.640 -0.000 0.000 0.212 94 D C 1.634 177.948 176.300 0.022 0.000 0.968 94 D CA 0.952 54.980 54.000 0.047 0.000 0.882 94 D CB 0.103 40.942 40.800 0.065 0.000 0.918 94 D HN 0.169 nan 8.370 nan 0.000 0.503 95 S N -0.627 115.076 115.700 0.004 0.000 2.503 95 S HA 0.075 4.545 4.470 -0.000 0.000 0.215 95 S C 1.702 176.272 174.600 -0.050 0.000 1.003 95 S CA -0.139 58.051 58.200 -0.016 0.000 0.910 95 S CB 0.349 63.542 63.200 -0.012 0.000 0.790 95 S HN 0.064 nan 8.310 nan 0.000 0.514 96 R N 1.734 122.187 120.500 -0.079 0.000 2.276 96 R HA 0.082 4.422 4.340 -0.000 0.000 0.203 96 R C 0.499 176.769 176.300 -0.050 0.000 1.017 96 R CA 0.785 56.828 56.100 -0.096 0.000 1.010 96 R CB 0.126 30.344 30.300 -0.136 0.000 0.900 96 R HN 0.162 nan 8.270 nan 0.000 0.469 97 T N 0.180 114.718 114.554 -0.027 0.000 2.912 97 T HA 0.386 4.736 4.350 -0.000 0.000 0.326 97 T C 0.260 174.960 174.700 0.000 0.000 1.080 97 T CA -0.849 61.245 62.100 -0.009 0.000 1.000 97 T CB 0.470 69.339 68.868 0.001 0.000 1.008 97 T HN -0.082 nan 8.240 nan 0.000 0.473 98 V N 4.726 124.639 119.914 -0.001 0.000 5.164 98 V HA 0.338 4.458 4.120 -0.000 0.000 0.266 98 V C 2.497 178.596 176.094 0.008 0.000 1.222 98 V CA 0.853 63.155 62.300 0.003 0.000 0.667 98 V CB -0.659 31.164 31.823 0.001 0.000 1.200 98 V HN 0.864 nan 8.190 nan 0.000 0.347 99 G N 1.150 109.954 108.800 0.008 0.000 2.509 99 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 99 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 99 G C 1.123 176.028 174.900 0.009 0.000 1.124 99 G CA 0.784 45.890 45.100 0.010 0.000 0.776 99 G HN 0.762 nan 8.290 nan 0.000 0.547 100 N N 0.406 119.111 118.700 0.008 0.000 2.024 100 N HA -0.036 4.704 4.740 -0.000 0.000 0.189 100 N C 0.174 175.692 175.510 0.014 0.000 1.095 100 N CA 1.379 54.435 53.050 0.009 0.000 0.890 100 N CB -0.711 37.781 38.487 0.008 0.000 1.050 100 N HN 0.099 nan 8.380 nan 0.000 0.429 101 T N -0.327 114.238 114.554 0.020 0.000 2.893 101 T HA 0.296 4.646 4.350 -0.000 0.000 0.337 101 T C -3.037 171.688 174.700 0.041 0.000 1.587 101 T CA -0.785 61.334 62.100 0.030 0.000 1.066 101 T CB 1.865 70.752 68.868 0.032 0.000 1.414 101 T HN 0.026 nan 8.240 nan 0.000 0.488 102 P HA 0.049 nan 4.420 nan 0.000 0.253 102 P C -0.580 176.737 177.300 0.028 0.000 1.159 102 P CA 0.576 63.699 63.100 0.038 0.000 0.779 102 P CB 0.121 31.850 31.700 0.048 0.000 0.745 103 R N 2.533 123.026 120.500 -0.013 0.000 2.540 103 R HA 0.624 4.964 4.340 -0.000 0.000 0.287 103 R C 1.196 177.435 176.300 -0.101 0.000 0.980 103 R CA -0.738 55.335 56.100 -0.044 0.000 0.966 103 R CB 1.397 31.681 30.300 -0.026 0.000 1.106 103 R HN 0.415 nan 8.270 nan 0.000 0.480 104 G N 1.704 110.414 108.800 -0.150 0.000 2.531 104 G HA2 0.514 4.474 3.960 -0.000 0.000 0.253 104 G HA3 0.514 4.474 3.960 -0.000 0.000 0.253 104 G C -0.507 174.340 174.900 -0.088 0.000 1.439 104 G CA -0.584 44.426 45.100 -0.149 0.000 1.056 104 G HN 0.274 nan 8.290 nan 0.000 0.555 105 L N -0.935 120.242 121.223 -0.076 0.000 2.303 105 L HA 0.385 4.725 4.340 -0.000 0.000 0.256 105 L C -0.288 176.555 176.870 -0.045 0.000 1.034 105 L CA -1.008 53.794 54.840 -0.064 0.000 0.832 105 L CB 2.304 44.314 42.059 -0.081 0.000 1.403 105 L HN 0.820 nan 8.230 nan 0.000 0.419 106 E N 0.499 120.675 120.200 -0.039 0.000 2.316 106 E HA 0.134 4.484 4.350 -0.000 0.000 0.275 106 E C 0.152 176.759 176.600 0.011 0.000 1.029 106 E CA -0.611 55.781 56.400 -0.013 0.000 0.871 106 E CB 1.044 30.736 29.700 -0.013 0.000 1.022 106 E HN 0.342 nan 8.360 nan 0.000 0.418 107 L N 3.108 124.361 121.223 0.049 0.000 2.263 107 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 107 L C 1.950 178.901 176.870 0.134 0.000 1.111 107 L CA 1.321 56.238 54.840 0.129 0.000 0.773 107 L CB -1.128 41.025 42.059 0.157 0.000 0.906 107 L HN 0.731 nan 8.230 nan 0.000 0.439 108 N N -0.326 118.411 118.700 0.062 0.000 2.109 108 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 108 N C 1.864 177.402 175.510 0.046 0.000 1.034 108 N CA 1.121 54.193 53.050 0.036 0.000 0.846 108 N CB -0.140 38.354 38.487 0.012 0.000 1.010 108 N HN 0.225 nan 8.380 nan 0.000 0.425 109 L N 1.450 122.680 121.223 0.012 0.000 2.017 109 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 109 L C 2.221 179.046 176.870 -0.075 0.000 1.073 109 L CA 1.378 56.205 54.840 -0.022 0.000 0.745 109 L CB -0.901 41.088 42.059 -0.115 0.000 0.894 109 L HN -0.080 nan 8.230 nan 0.000 0.432 110 V N 0.326 120.192 119.914 -0.080 0.000 2.231 110 V HA -0.408 3.712 4.120 -0.000 0.000 0.250 110 V C 2.635 178.853 176.094 0.207 0.000 1.058 110 V CA 2.422 64.724 62.300 0.004 0.000 1.022 110 V CB -0.947 30.951 31.823 0.126 0.000 0.640 110 V HN 0.597 nan 8.190 nan 0.000 0.445 111 K N -1.200 119.316 120.400 0.194 0.000 2.293 111 K HA -0.285 4.035 4.320 -0.000 0.000 0.204 111 K C 2.121 178.850 176.600 0.215 0.000 1.045 111 K CA 2.106 58.370 56.287 -0.038 0.000 0.933 111 K CB -0.278 31.888 32.500 -0.556 0.000 0.736 111 K HN 0.618 nan 8.250 nan 0.000 0.463 112 Y N -0.097 120.320 120.300 0.195 0.000 2.286 112 Y HA -0.095 4.455 4.550 -0.000 0.000 0.293 112 Y C 1.498 177.718 175.900 0.533 0.000 1.124 112 Y CA 0.992 59.308 58.100 0.360 0.000 1.178 112 Y CB -0.107 38.544 38.460 0.317 0.000 1.010 112 Y HN -0.026 nan 8.280 nan 0.000 0.536 113 F N 0.251 120.245 119.950 0.072 0.000 2.163 113 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 113 F C 2.548 178.357 175.800 0.016 0.000 1.094 113 F CA 1.406 59.380 58.000 -0.044 0.000 1.290 113 F CB -1.284 37.739 39.000 0.039 0.000 1.017 113 F HN 0.088 nan 8.300 nan 0.000 0.483 114 Q N -0.127 119.898 119.800 0.374 0.000 2.084 114 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 114 Q C 2.261 178.376 176.000 0.191 0.000 0.978 114 Q CA 1.863 57.876 55.803 0.350 0.000 0.844 114 Q CB -0.755 28.338 28.738 0.592 0.000 0.898 114 Q HN 0.568 nan 8.270 nan 0.000 0.426 115 W N 0.708 121.968 121.300 -0.066 0.000 2.350 115 W HA -0.231 4.429 4.660 -0.000 0.000 0.289 115 W C 1.216 177.595 176.519 -0.233 0.000 1.215 115 W CA 1.740 58.857 57.345 -0.380 0.000 1.236 115 W CB 0.016 29.320 29.460 -0.260 0.000 1.130 115 W HN 0.327 nan 8.180 nan 0.000 0.541 116 Q N 0.129 119.856 119.800 -0.121 0.000 1.984 116 Q HA -0.200 4.140 4.340 -0.000 0.000 0.196 116 Q C 2.327 178.199 176.000 -0.214 0.000 0.975 116 Q CA 1.458 57.127 55.803 -0.225 0.000 0.827 116 Q CB -0.893 27.691 28.738 -0.256 0.000 0.894 116 Q HN 0.148 nan 8.270 nan 0.000 0.438 117 L N 1.085 122.224 121.223 -0.140 0.000 2.064 117 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 117 L C 1.921 178.718 176.870 -0.122 0.000 1.077 117 L CA 1.791 56.563 54.840 -0.114 0.000 0.766 117 L CB -0.539 41.495 42.059 -0.042 0.000 0.890 117 L HN 0.230 nan 8.230 nan 0.000 0.435 118 L N -1.586 119.556 121.223 -0.135 0.000 2.109 118 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 118 L C 2.604 179.317 176.870 -0.261 0.000 1.086 118 L CA 1.072 55.821 54.840 -0.151 0.000 0.760 118 L CB -0.296 41.685 42.059 -0.130 0.000 0.910 118 L HN 0.353 nan 8.230 nan 0.000 0.437 119 Q N -0.055 119.491 119.800 -0.422 0.000 2.084 119 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 119 Q C 2.002 177.828 176.000 -0.290 0.000 0.978 119 Q CA 1.944 57.495 55.803 -0.421 0.000 0.844 119 Q CB -0.497 27.928 28.738 -0.522 0.000 0.898 119 Q HN 0.456 nan 8.270 nan 0.000 0.426 120 G N 0.329 108.958 108.800 -0.284 0.000 2.484 120 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 120 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 120 G C 1.279 176.068 174.900 -0.185 0.000 1.219 120 G CA 0.795 45.694 45.100 -0.336 0.000 0.791 120 G HN 0.409 nan 8.290 nan 0.000 0.550 121 L N 1.593 122.757 121.223 -0.099 0.000 2.089 121 L HA -0.093 4.247 4.340 -0.000 0.000 0.213 121 L C 3.044 179.934 176.870 0.033 0.000 1.079 121 L CA 2.249 57.071 54.840 -0.030 0.000 0.758 121 L CB -0.623 41.455 42.059 0.032 0.000 0.891 121 L HN 0.275 nan 8.230 nan 0.000 0.433 122 A N -1.253 121.582 122.820 0.024 0.000 1.933 122 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 122 A C 2.227 179.846 177.584 0.058 0.000 1.175 122 A CA 1.801 53.877 52.037 0.064 0.000 0.628 122 A CB -1.104 17.887 19.000 -0.015 0.000 0.814 122 A HN 0.526 nan 8.150 nan 0.000 0.444 123 F N 0.576 120.424 119.950 -0.170 0.000 2.171 123 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 123 F C 2.412 178.160 175.800 -0.088 0.000 1.090 123 F CA 1.036 58.953 58.000 -0.140 0.000 1.293 123 F CB -0.652 38.161 39.000 -0.312 0.000 1.013 123 F HN 0.342 nan 8.300 nan 0.000 0.486 124 C N -0.134 119.064 119.300 -0.170 0.000 2.442 124 C HA -0.198 4.262 4.460 -0.000 0.000 0.279 124 C C 2.780 177.609 174.990 -0.269 0.000 1.237 124 C CA 1.085 59.960 59.018 -0.239 0.000 1.722 124 C CB -1.577 26.057 27.740 -0.176 0.000 2.056 124 C HN 0.470 nan 8.230 nan 0.000 0.469 125 H N 0.547 119.564 119.070 -0.088 0.000 2.390 125 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 125 H C 2.127 177.397 175.328 -0.096 0.000 1.106 125 H CA 2.050 58.048 56.048 -0.084 0.000 1.297 125 H CB -0.506 29.219 29.762 -0.062 0.000 1.375 125 H HN 0.478 nan 8.280 nan 0.000 0.509 126 E N 1.088 121.279 120.200 -0.014 0.000 2.153 126 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 126 E C 1.137 177.655 176.600 -0.137 0.000 0.988 126 E CA 0.722 57.088 56.400 -0.057 0.000 0.811 126 E CB -0.086 29.584 29.700 -0.050 0.000 0.746 126 E HN 0.278 nan 8.360 nan 0.000 0.466 127 N N 0.925 119.468 118.700 -0.261 0.000 2.295 127 N HA 0.042 4.782 4.740 -0.000 0.000 0.221 127 N C -0.688 174.742 175.510 -0.134 0.000 1.129 127 N CA 0.086 52.986 53.050 -0.250 0.000 0.836 127 N CB 0.312 38.539 38.487 -0.433 0.000 1.040 127 N HN 0.129 nan 8.380 nan 0.000 0.494 128 K N 0.599 120.955 120.400 -0.073 0.000 3.156 128 K HA -0.173 4.147 4.320 -0.000 0.000 0.266 128 K C -0.686 175.912 176.600 -0.004 0.000 0.966 128 K CA 0.672 56.955 56.287 -0.006 0.000 0.719 128 K CB -1.330 31.188 32.500 0.030 0.000 1.333 128 K HN 0.360 nan 8.250 nan 0.000 0.468 129 I N 1.311 121.833 120.570 -0.081 0.000 2.466 129 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 129 I C 0.169 176.182 176.117 -0.173 0.000 1.026 129 I CA -0.942 60.320 61.300 -0.063 0.000 1.078 129 I CB 1.487 39.457 38.000 -0.050 0.000 1.249 129 I HN -0.022 nan 8.210 nan 0.000 0.429 130 L N 4.866 126.000 121.223 -0.147 0.000 2.309 130 L HA 0.371 4.711 4.340 -0.000 0.000 0.282 130 L C 1.247 178.074 176.870 -0.070 0.000 1.036 130 L CA -0.650 54.067 54.840 -0.205 0.000 0.806 130 L CB 1.537 43.372 42.059 -0.373 0.000 1.220 130 L HN 0.676 nan 8.230 nan 0.000 0.429 131 H N 3.621 122.599 119.070 -0.154 0.000 2.343 131 H HA -0.003 4.553 4.556 -0.000 0.000 0.303 131 H C 0.775 176.040 175.328 -0.105 0.000 1.068 131 H CA 1.380 57.314 56.048 -0.189 0.000 1.359 131 H CB 0.550 30.133 29.762 -0.297 0.000 1.402 131 H HN 0.626 nan 8.280 nan 0.000 0.515 132 R N -0.404 120.173 120.500 0.127 0.000 4.010 132 R HA -0.213 4.127 4.340 -0.000 0.000 0.409 132 R C -0.563 175.825 176.300 0.146 0.000 1.120 132 R CA 1.254 57.437 56.100 0.139 0.000 1.244 132 R CB -1.644 28.737 30.300 0.135 0.000 1.799 132 R HN 0.323 nan 8.270 nan 0.000 0.559 133 D N -0.025 120.532 120.400 0.263 0.000 3.407 133 D HA 0.240 4.880 4.640 -0.000 0.000 0.291 133 D C -1.010 175.360 176.300 0.116 0.000 1.309 133 D CA -0.228 53.880 54.000 0.179 0.000 0.747 133 D CB 0.411 41.262 40.800 0.084 0.000 1.343 133 D HN 0.101 nan 8.370 nan 0.000 0.631 134 L N 2.391 123.579 121.223 -0.058 0.000 2.278 134 L HA 0.446 4.786 4.340 -0.000 0.000 0.287 134 L C 0.248 176.923 176.870 -0.325 0.000 1.072 134 L CA -0.093 54.550 54.840 -0.328 0.000 0.819 134 L CB 0.644 42.512 42.059 -0.319 0.000 1.176 134 L HN 0.143 nan 8.230 nan 0.000 0.435 135 K N 2.457 122.604 120.400 -0.423 0.000 2.527 135 K HA 0.472 4.792 4.320 -0.000 0.000 0.260 135 K C -2.770 173.574 176.600 -0.426 0.000 0.937 135 K CA -1.775 54.089 56.287 -0.705 0.000 0.826 135 K CB 1.972 34.150 32.500 -0.536 0.000 1.359 135 K HN -0.075 nan 8.250 nan 0.000 0.434 136 P HA -0.342 nan 4.420 nan 0.000 0.222 136 P C 0.999 178.233 177.300 -0.110 0.000 1.155 136 P CA 1.811 64.827 63.100 -0.141 0.000 0.890 136 P CB 0.070 31.763 31.700 -0.012 0.000 0.790 137 Q N -1.563 118.173 119.800 -0.106 0.000 2.226 137 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 137 Q C 0.994 176.923 176.000 -0.119 0.000 0.975 137 Q CA 1.298 57.050 55.803 -0.084 0.000 0.866 137 Q CB -1.318 27.383 28.738 -0.061 0.000 0.915 137 Q HN 0.360 nan 8.270 nan 0.000 0.440 138 N N 0.506 119.112 118.700 -0.157 0.000 2.370 138 N HA 0.168 4.908 4.740 -0.000 0.000 0.198 138 N C -0.383 175.013 175.510 -0.191 0.000 1.156 138 N CA 0.185 53.136 53.050 -0.166 0.000 0.839 138 N CB 0.397 38.776 38.487 -0.179 0.000 0.989 138 N HN 0.254 nan 8.380 nan 0.000 0.468 139 L N 1.615 122.729 121.223 -0.182 0.000 2.335 139 L HA 0.347 4.687 4.340 -0.000 0.000 0.268 139 L C -0.729 176.019 176.870 -0.203 0.000 1.037 139 L CA -0.744 53.979 54.840 -0.195 0.000 0.895 139 L CB 0.699 42.647 42.059 -0.186 0.000 1.266 139 L HN -0.228 nan 8.230 nan 0.000 0.439 140 L N 4.185 125.287 121.223 -0.202 0.000 2.371 140 L HA 0.457 4.797 4.340 -0.000 0.000 0.272 140 L C 0.084 176.792 176.870 -0.271 0.000 1.124 140 L CA 0.361 55.070 54.840 -0.219 0.000 0.816 140 L CB 1.010 42.947 42.059 -0.204 0.000 1.129 140 L HN 0.325 nan 8.230 nan 0.000 0.448 141 I N 1.616 122.012 120.570 -0.289 0.000 2.828 141 I HA 0.496 4.666 4.170 -0.000 0.000 0.302 141 I C -0.656 175.330 176.117 -0.219 0.000 1.101 141 I CA -0.908 60.191 61.300 -0.334 0.000 1.031 141 I CB 2.146 39.827 38.000 -0.533 0.000 1.231 141 I HN 0.676 nan 8.210 nan 0.000 0.427 142 N N 2.451 121.055 118.700 -0.160 0.000 2.531 142 N HA 0.311 5.051 4.740 -0.000 0.000 0.290 142 N C 0.143 175.643 175.510 -0.017 0.000 1.257 142 N CA -1.106 51.901 53.050 -0.070 0.000 0.863 142 N CB 0.934 39.400 38.487 -0.036 0.000 1.320 142 N HN 0.564 nan 8.380 nan 0.000 0.538 143 K N -0.583 119.834 120.400 0.027 0.000 2.442 143 K HA -0.001 4.319 4.320 -0.000 0.000 0.199 143 K C 0.674 177.307 176.600 0.054 0.000 1.044 143 K CA 0.952 57.270 56.287 0.053 0.000 0.941 143 K CB 0.023 32.554 32.500 0.051 0.000 0.759 143 K HN 0.448 nan 8.250 nan 0.000 0.472 144 R N -0.837 119.688 120.500 0.040 0.000 2.317 144 R HA 0.070 4.410 4.340 -0.000 0.000 0.208 144 R C 0.625 176.973 176.300 0.080 0.000 0.914 144 R CA 0.508 56.638 56.100 0.050 0.000 1.060 144 R CB 0.498 30.822 30.300 0.039 0.000 1.015 144 R HN 0.354 nan 8.270 nan 0.000 0.498 145 G N 1.548 110.392 108.800 0.073 0.000 2.198 145 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 145 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 145 G C -0.274 174.689 174.900 0.105 0.000 1.042 145 G CA -0.010 45.168 45.100 0.130 0.000 0.791 145 G HN 0.350 nan 8.290 nan 0.000 0.502 146 Q N -1.244 118.529 119.800 -0.044 0.000 2.245 146 Q HA 0.728 5.068 4.340 -0.000 0.000 0.256 146 Q C -0.426 175.407 176.000 -0.278 0.000 0.942 146 Q CA -0.927 54.807 55.803 -0.116 0.000 0.896 146 Q CB 2.330 31.036 28.738 -0.053 0.000 1.272 146 Q HN 0.335 nan 8.270 nan 0.000 0.442 147 L N 2.182 123.197 121.223 -0.346 0.000 2.333 147 L HA 0.482 4.822 4.340 -0.000 0.000 0.280 147 L C -1.430 175.299 176.870 -0.234 0.000 1.004 147 L CA -0.003 54.604 54.840 -0.388 0.000 0.820 147 L CB 1.142 42.870 42.059 -0.552 0.000 1.247 147 L HN 0.452 nan 8.230 nan 0.000 0.416 148 K N 5.249 125.536 120.400 -0.188 0.000 2.426 148 K HA 0.555 4.875 4.320 -0.000 0.000 0.251 148 K C -1.305 175.246 176.600 -0.081 0.000 0.941 148 K CA -0.861 55.365 56.287 -0.100 0.000 0.808 148 K CB 2.310 34.772 32.500 -0.063 0.000 1.265 148 K HN 0.512 nan 8.250 nan 0.000 0.432 149 L N 1.323 122.545 121.223 -0.001 0.000 2.417 149 L HA 0.434 4.774 4.340 -0.000 0.000 0.268 149 L C 0.774 177.763 176.870 0.198 0.000 1.158 149 L CA -0.043 54.816 54.840 0.031 0.000 0.819 149 L CB 0.812 42.937 42.059 0.110 0.000 1.112 149 L HN 0.842 nan 8.230 nan 0.000 0.458 150 G N -0.305 108.543 108.800 0.081 0.000 2.921 150 G HA2 0.294 4.254 3.960 -0.000 0.000 0.291 150 G HA3 0.294 4.254 3.960 -0.000 0.000 0.291 150 G C -0.908 174.026 174.900 0.056 0.000 1.370 150 G CA -0.395 44.782 45.100 0.127 0.000 0.847 150 G HN 0.591 nan 8.290 nan 0.000 0.532 151 D N -1.279 119.126 120.400 0.009 0.000 2.904 151 D HA -0.169 4.470 4.640 -0.000 0.000 0.231 151 D C -0.159 176.064 176.300 -0.129 0.000 1.185 151 D CA 0.356 54.328 54.000 -0.046 0.000 0.783 151 D CB -0.773 39.983 40.800 -0.073 0.000 0.961 151 D HN 0.222 nan 8.370 nan 0.000 0.409 152 F N -0.263 119.614 119.950 -0.123 0.000 2.663 152 F HA 0.283 4.810 4.527 -0.000 0.000 0.299 152 F C 2.308 178.020 175.800 -0.146 0.000 1.143 152 F CA 0.322 58.192 58.000 -0.217 0.000 1.387 152 F CB 0.391 39.322 39.000 -0.115 0.000 1.019 152 F HN 0.303 nan 8.300 nan 0.000 0.523 153 G N -0.087 108.722 108.800 0.015 0.000 2.448 153 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 153 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 153 G C 1.456 176.355 174.900 -0.001 0.000 1.127 153 G CA 0.556 45.671 45.100 0.026 0.000 0.766 153 G HN 0.411 nan 8.290 nan 0.000 0.552 154 L N 0.415 121.599 121.223 -0.065 0.000 2.640 154 L HA 0.411 4.751 4.340 -0.000 0.000 0.230 154 L C 1.768 178.616 176.870 -0.036 0.000 1.123 154 L CA -0.464 54.355 54.840 -0.035 0.000 0.900 154 L CB 0.114 42.152 42.059 -0.035 0.000 1.146 154 L HN 0.222 nan 8.230 nan 0.000 0.484 155 A N 0.822 123.598 122.820 -0.074 0.000 2.281 155 A HA 0.542 4.862 4.320 -0.000 0.000 0.271 155 A C 0.296 177.929 177.584 0.082 0.000 1.196 155 A CA 0.074 52.099 52.037 -0.020 0.000 0.807 155 A CB 0.529 19.574 19.000 0.075 0.000 1.138 155 A HN 0.325 nan 8.150 nan 0.000 0.506 156 R N -1.869 118.707 120.500 0.126 0.000 2.725 156 R HA 0.430 4.770 4.340 -0.000 0.000 0.254 156 R C -1.483 174.950 176.300 0.222 0.000 1.076 156 R CA -0.054 56.151 56.100 0.173 0.000 0.940 156 R CB 1.164 31.609 30.300 0.242 0.000 1.260 156 R HN 1.169 nan 8.270 nan 0.000 0.466 157 A N 4.219 127.128 122.820 0.149 0.000 2.437 157 A HA 0.301 4.621 4.320 -0.000 0.000 0.303 157 A C 0.203 177.896 177.584 0.182 0.000 1.324 157 A CA -0.230 51.888 52.037 0.135 0.000 0.983 157 A CB -0.523 18.509 19.000 0.053 0.000 1.142 157 A HN 0.708 nan 8.150 nan 0.000 0.541 158 F N 1.944 121.870 119.950 -0.039 0.000 2.771 158 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 158 F C 2.211 177.986 175.800 -0.041 0.000 1.177 158 F CA 0.703 58.673 58.000 -0.050 0.000 1.450 158 F CB 0.389 39.355 39.000 -0.056 0.000 1.114 158 F HN 0.708 nan 8.300 nan 0.000 0.587 159 G N 0.244 109.108 108.800 0.107 0.000 2.471 159 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.219 159 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.219 159 G C 0.835 175.735 174.900 -0.001 0.000 1.125 159 G CA 0.215 45.341 45.100 0.043 0.000 0.775 159 G HN 0.085 nan 8.290 nan 0.000 0.548 160 I N 2.280 122.836 120.570 -0.024 0.000 2.297 160 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 160 I C -2.043 173.998 176.117 -0.126 0.000 1.033 160 I CA -3.359 57.906 61.300 -0.058 0.000 1.253 160 I CB 1.157 39.127 38.000 -0.050 0.000 1.396 160 I HN -0.062 nan 8.210 nan 0.000 0.476 161 P HA 0.061 nan 4.420 nan 0.000 0.238 161 P C -0.133 177.059 177.300 -0.180 0.000 1.729 161 P CA 0.126 63.130 63.100 -0.159 0.000 1.055 161 P CB -0.192 31.450 31.700 -0.097 0.000 1.980 162 V N -0.947 118.820 119.914 -0.246 0.000 2.973 162 V HA 0.428 4.548 4.120 -0.000 0.000 0.314 162 V C 0.522 176.458 176.094 -0.263 0.000 1.066 162 V CA -1.215 60.965 62.300 -0.200 0.000 1.021 162 V CB 0.988 32.722 31.823 -0.149 0.000 1.076 162 V HN 0.107 nan 8.190 nan 0.000 0.462 163 N N 2.261 120.850 118.700 -0.185 0.000 2.416 163 N HA 0.058 4.798 4.740 -0.000 0.000 0.271 163 N C 0.235 175.507 175.510 -0.397 0.000 1.245 163 N CA 0.371 53.253 53.050 -0.280 0.000 0.940 163 N CB 0.892 39.270 38.487 -0.182 0.000 1.175 163 N HN 0.986 nan 8.380 nan 0.000 0.483 164 T N 1.870 116.148 114.554 -0.460 0.000 2.898 164 T HA 0.416 4.766 4.350 -0.000 0.000 0.301 164 T C -0.709 173.676 174.700 -0.524 0.000 1.049 164 T CA 0.167 62.059 62.100 -0.346 0.000 1.095 164 T CB 0.064 68.766 68.868 -0.277 0.000 0.976 164 T HN 0.260 nan 8.240 nan 0.000 0.539 165 F N 1.578 121.590 119.950 0.103 0.000 2.615 165 F HA 0.407 4.934 4.527 -0.000 0.000 0.312 165 F C 0.511 176.411 175.800 0.167 0.000 1.119 165 F CA -0.887 57.184 58.000 0.119 0.000 0.979 165 F CB 1.924 40.962 39.000 0.063 0.000 1.266 165 F HN 0.581 nan 8.300 nan 0.000 0.444 166 S N 0.505 116.410 115.700 0.342 0.000 2.640 166 S HA 0.750 5.220 4.470 -0.000 0.000 0.262 166 S C -0.630 174.079 174.600 0.182 0.000 1.232 166 S CA -0.624 57.721 58.200 0.243 0.000 0.988 166 S CB 1.009 64.284 63.200 0.124 0.000 1.034 166 S HN 0.532 nan 8.310 nan 0.000 0.569 167 S N 0.351 116.122 115.700 0.118 0.000 2.535 167 S HA 0.227 4.697 4.470 -0.000 0.000 0.272 167 S C -1.358 173.271 174.600 0.047 0.000 1.149 167 S CA -0.854 57.395 58.200 0.081 0.000 0.888 167 S CB 1.353 64.603 63.200 0.083 0.000 1.110 167 S HN 0.647 nan 8.310 nan 0.000 0.463 168 E N 1.856 122.074 120.200 0.029 0.000 2.729 168 E HA 0.124 4.474 4.350 -0.000 0.000 0.246 168 E C -0.070 176.533 176.600 0.006 0.000 0.984 168 E CA 0.160 56.567 56.400 0.012 0.000 0.951 168 E CB 0.134 29.836 29.700 0.004 0.000 0.914 168 E HN 0.417 nan 8.360 nan 0.000 0.509 169 V N 0.949 120.863 119.914 0.000 0.000 2.513 169 V HA 0.158 4.278 4.120 -0.000 0.000 0.299 169 V C 1.279 177.352 176.094 -0.036 0.000 1.035 169 V CA -0.686 61.609 62.300 -0.009 0.000 0.889 169 V CB 1.349 33.177 31.823 0.009 0.000 0.988 169 V HN 0.571 nan 8.190 nan 0.000 0.440 170 V N 1.272 121.154 119.914 -0.053 0.000 2.453 170 V HA -0.015 4.105 4.120 -0.000 0.000 0.252 170 V C 0.946 176.950 176.094 -0.151 0.000 1.068 170 V CA 2.138 64.386 62.300 -0.087 0.000 1.070 170 V CB -1.546 30.223 31.823 -0.089 0.000 0.664 170 V HN 1.260 nan 8.190 nan 0.000 0.461 171 T N -3.054 111.395 114.554 -0.176 0.000 2.909 171 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 171 T C -0.098 174.520 174.700 -0.137 0.000 1.073 171 T CA -0.577 61.330 62.100 -0.322 0.000 0.999 171 T CB 2.042 70.517 68.868 -0.655 0.000 1.098 171 T HN 0.061 nan 8.240 nan 0.000 0.477 172 L N 0.172 121.342 121.223 -0.089 0.000 2.664 172 L HA 0.224 4.564 4.340 -0.000 0.000 0.233 172 L C 1.682 178.681 176.870 0.215 0.000 1.113 172 L CA -0.434 54.449 54.840 0.072 0.000 0.896 172 L CB -0.180 41.915 42.059 0.059 0.000 1.163 172 L HN 0.680 nan 8.230 nan 0.000 0.497 173 W N 0.554 121.856 121.300 0.003 0.000 2.276 173 W HA -0.262 4.398 4.660 -0.000 0.000 0.307 173 W C 1.640 177.990 176.519 -0.281 0.000 1.240 173 W CA 1.074 58.307 57.345 -0.187 0.000 1.249 173 W CB -1.253 27.946 29.460 -0.435 0.000 1.140 173 W HN 0.261 nan 8.180 nan 0.000 0.519 174 Y N -1.181 119.370 120.300 0.417 0.000 2.555 174 Y HA 0.300 4.850 4.550 -0.000 0.000 0.259 174 Y C 1.280 177.398 175.900 0.364 0.000 1.179 174 Y CA -0.656 57.678 58.100 0.390 0.000 1.230 174 Y CB -0.333 38.282 38.460 0.257 0.000 1.146 174 Y HN -0.449 nan 8.280 nan 0.000 0.526 175 R N 2.119 122.801 120.500 0.304 0.000 2.347 175 R HA 0.407 4.747 4.340 -0.000 0.000 0.304 175 R C 0.060 176.266 176.300 -0.156 0.000 1.072 175 R CA -0.206 55.950 56.100 0.094 0.000 0.980 175 R CB 0.614 30.924 30.300 0.018 0.000 0.986 175 R HN 0.279 nan 8.270 nan 0.000 0.448 176 A N 7.107 129.734 122.820 -0.322 0.000 2.477 176 A HA 0.202 4.521 4.320 -0.000 0.000 0.246 176 A C -1.144 176.046 177.584 -0.656 0.000 1.078 176 A CA -1.045 50.501 52.037 -0.818 0.000 0.770 176 A CB 0.181 18.910 19.000 -0.451 0.000 1.011 176 A HN 0.537 nan 8.150 nan 0.000 0.494 177 P HA -0.247 nan 4.420 nan 0.000 0.216 177 P C 0.696 177.908 177.300 -0.147 0.000 1.153 177 P CA 1.828 64.689 63.100 -0.399 0.000 0.858 177 P CB -0.038 31.495 31.700 -0.278 0.000 0.789 178 D N -0.128 120.209 120.400 -0.106 0.000 2.219 178 D HA -0.083 4.556 4.640 -0.000 0.000 0.205 178 D C 1.943 178.201 176.300 -0.071 0.000 0.970 178 D CA 0.748 54.785 54.000 0.061 0.000 0.851 178 D CB -1.083 39.759 40.800 0.070 0.000 0.943 178 D HN 0.089 nan 8.370 nan 0.000 0.488 179 V N 1.470 121.246 119.914 -0.231 0.000 2.283 179 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 179 V C 2.906 178.890 176.094 -0.182 0.000 1.039 179 V CA 1.055 63.163 62.300 -0.321 0.000 1.016 179 V CB -0.635 30.906 31.823 -0.470 0.000 0.650 179 V HN 0.165 nan 8.190 nan 0.000 0.449 180 L N -0.686 120.431 121.223 -0.178 0.000 2.089 180 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 180 L C 2.173 178.992 176.870 -0.085 0.000 1.079 180 L CA 1.748 56.508 54.840 -0.132 0.000 0.758 180 L CB -0.593 41.362 42.059 -0.173 0.000 0.891 180 L HN 0.354 nan 8.230 nan 0.000 0.433 181 M N -0.275 119.291 119.600 -0.056 0.000 2.608 181 M HA 0.166 4.646 4.480 -0.000 0.000 0.224 181 M C 1.119 177.434 176.300 0.024 0.000 1.204 181 M CA 0.544 55.844 55.300 0.000 0.000 0.984 181 M CB 0.101 32.735 32.600 0.057 0.000 1.691 181 M HN 0.388 nan 8.290 nan 0.000 0.469 182 G N 0.707 109.508 108.800 0.003 0.000 2.147 182 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 182 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 182 G C 0.133 175.068 174.900 0.059 0.000 1.005 182 G CA 0.328 45.448 45.100 0.033 0.000 0.713 182 G HN 0.505 nan 8.290 nan 0.000 0.515 183 S N -0.495 115.232 115.700 0.046 0.000 2.488 183 S HA 0.500 4.970 4.470 -0.000 0.000 0.278 183 S C 1.252 175.995 174.600 0.240 0.000 1.259 183 S CA -0.103 58.169 58.200 0.121 0.000 1.061 183 S CB 0.339 63.611 63.200 0.121 0.000 0.910 183 S HN 0.436 nan 8.310 nan 0.000 0.491 184 R N 2.645 123.274 120.500 0.216 0.000 2.700 184 R HA 0.159 4.499 4.340 -0.000 0.000 0.377 184 R C 0.755 177.116 176.300 0.101 0.000 1.130 184 R CA 0.240 56.457 56.100 0.195 0.000 1.055 184 R CB 0.366 30.661 30.300 -0.008 0.000 1.387 184 R HN 0.770 nan 8.270 nan 0.000 0.580 185 T N -3.541 111.132 114.554 0.199 0.000 3.192 185 T HA 0.085 4.435 4.350 -0.000 0.000 0.295 185 T C 0.384 175.158 174.700 0.123 0.000 0.947 185 T CA -0.568 61.586 62.100 0.089 0.000 0.916 185 T CB -0.206 68.707 68.868 0.075 0.000 1.169 185 T HN 0.153 nan 8.240 nan 0.000 0.540 186 Y N 1.062 121.408 120.300 0.077 0.000 2.279 186 Y HA 0.770 5.320 4.550 -0.000 0.000 0.350 186 Y C 0.857 176.803 175.900 0.078 0.000 1.288 186 Y CA -0.868 57.260 58.100 0.048 0.000 1.547 186 Y CB -0.184 38.286 38.460 0.016 0.000 1.381 186 Y HN 0.167 nan 8.280 nan 0.000 0.630 187 S N -1.647 114.057 115.700 0.006 0.000 4.185 187 S HA 0.193 4.663 4.470 -0.000 0.000 0.278 187 S C 1.133 175.640 174.600 -0.154 0.000 1.080 187 S CA 0.085 58.170 58.200 -0.191 0.000 1.356 187 S CB 0.505 63.662 63.200 -0.073 0.000 1.483 187 S HN 0.762 nan 8.310 nan 0.000 0.715 188 T N 2.786 117.256 114.554 -0.139 0.000 2.721 188 T HA -0.145 4.204 4.350 -0.000 0.000 0.268 188 T C 2.040 176.671 174.700 -0.115 0.000 1.038 188 T CA 2.347 64.356 62.100 -0.152 0.000 1.145 188 T CB -0.950 67.690 68.868 -0.380 0.000 0.858 188 T HN 0.733 nan 8.240 nan 0.000 0.459 189 S N 1.722 117.380 115.700 -0.070 0.000 2.389 189 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 189 S C 1.981 176.619 174.600 0.063 0.000 1.052 189 S CA 1.339 59.526 58.200 -0.022 0.000 1.053 189 S CB -0.974 62.210 63.200 -0.026 0.000 0.886 189 S HN 0.604 nan 8.310 nan 0.000 0.456 190 I N 1.871 122.511 120.570 0.115 0.000 2.335 190 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 190 I C 1.449 177.673 176.117 0.180 0.000 1.129 190 I CA 2.000 63.387 61.300 0.144 0.000 1.402 190 I CB -0.271 37.837 38.000 0.180 0.000 1.069 190 I HN 0.237 nan 8.210 nan 0.000 0.424 191 D N 0.543 121.042 120.400 0.166 0.000 2.277 191 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 191 D C 2.200 178.574 176.300 0.124 0.000 0.962 191 D CA 0.691 54.786 54.000 0.158 0.000 0.865 191 D CB 0.189 41.118 40.800 0.215 0.000 0.939 191 D HN 0.327 nan 8.370 nan 0.000 0.510 192 I N 0.632 121.258 120.570 0.095 0.000 2.202 192 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 192 I C 2.418 178.572 176.117 0.061 0.000 1.091 192 I CA 0.808 62.130 61.300 0.036 0.000 1.368 192 I CB -1.221 36.771 38.000 -0.014 0.000 1.058 192 I HN 0.263 nan 8.210 nan 0.000 0.410 193 W N 2.230 123.524 121.300 -0.011 0.000 2.338 193 W HA -0.213 4.447 4.660 -0.000 0.000 0.304 193 W C 2.502 179.070 176.519 0.083 0.000 1.212 193 W CA 1.835 59.190 57.345 0.017 0.000 1.264 193 W CB -0.318 29.145 29.460 0.005 0.000 1.142 193 W HN 0.116 nan 8.180 nan 0.000 0.512 194 S N 0.377 116.251 115.700 0.289 0.000 2.368 194 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 194 S C 1.945 176.610 174.600 0.108 0.000 1.030 194 S CA 1.658 60.017 58.200 0.264 0.000 0.999 194 S CB -1.002 62.315 63.200 0.196 0.000 0.844 194 S HN 0.312 nan 8.310 nan 0.000 0.459 195 C N 1.602 120.925 119.300 0.039 0.000 2.413 195 C HA -0.047 4.413 4.460 -0.000 0.000 0.276 195 C C 2.980 177.958 174.990 -0.020 0.000 1.236 195 C CA 0.672 59.698 59.018 0.015 0.000 1.735 195 C CB -1.782 25.972 27.740 0.024 0.000 2.031 195 C HN 0.739 nan 8.230 nan 0.000 0.474 196 G N -0.500 108.216 108.800 -0.141 0.000 2.459 196 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 196 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 196 G C 1.585 176.362 174.900 -0.205 0.000 1.183 196 G CA 1.472 46.424 45.100 -0.246 0.000 0.776 196 G HN 0.587 nan 8.290 nan 0.000 0.552 197 C N 0.645 119.825 119.300 -0.201 0.000 2.413 197 C HA -0.008 4.452 4.460 -0.000 0.000 0.277 197 C C 2.681 177.751 174.990 0.133 0.000 1.265 197 C CA -0.070 58.930 59.018 -0.031 0.000 1.752 197 C CB -0.961 26.878 27.740 0.165 0.000 1.998 197 C HN 0.357 nan 8.230 nan 0.000 0.489 198 I N 0.701 121.380 120.570 0.182 0.000 2.040 198 I HA -0.183 3.987 4.170 -0.000 0.000 0.224 198 I C 2.531 178.707 176.117 0.099 0.000 1.038 198 I CA 1.271 62.666 61.300 0.158 0.000 1.330 198 I CB -1.804 36.237 38.000 0.068 0.000 1.076 198 I HN 0.303 nan 8.210 nan 0.000 0.388 199 L N 0.866 122.144 121.223 0.091 0.000 2.167 199 L HA -0.410 3.930 4.340 -0.000 0.000 0.241 199 L C 2.640 179.521 176.870 0.019 0.000 1.123 199 L CA 3.258 58.155 54.840 0.095 0.000 0.849 199 L CB -0.757 41.368 42.059 0.110 0.000 0.947 199 L HN 0.440 nan 8.230 nan 0.000 0.449 200 A N -0.774 122.014 122.820 -0.054 0.000 1.903 200 A HA -0.351 3.969 4.320 -0.000 0.000 0.219 200 A C 2.121 179.647 177.584 -0.095 0.000 1.191 200 A CA 2.353 54.322 52.037 -0.115 0.000 0.638 200 A CB -0.833 18.053 19.000 -0.191 0.000 0.823 200 A HN 0.751 nan 8.150 nan 0.000 0.451 201 E N -0.997 119.175 120.200 -0.048 0.000 2.204 201 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 201 E C 1.995 178.582 176.600 -0.021 0.000 0.989 201 E CA 1.014 57.394 56.400 -0.034 0.000 0.824 201 E CB -0.168 29.568 29.700 0.061 0.000 0.756 201 E HN 0.686 nan 8.360 nan 0.000 0.477 202 M N 0.092 119.701 119.600 0.016 0.000 2.319 202 M HA -0.091 4.388 4.480 -0.000 0.000 0.265 202 M C 1.886 178.166 176.300 -0.032 0.000 1.068 202 M CA 0.868 56.182 55.300 0.022 0.000 1.118 202 M CB -0.002 32.641 32.600 0.071 0.000 1.395 202 M HN 0.211 nan 8.290 nan 0.000 0.435 203 I N -0.319 120.219 120.570 -0.054 0.000 2.186 203 I HA -0.241 3.929 4.170 -0.000 0.000 0.228 203 I C 2.718 178.746 176.117 -0.149 0.000 1.062 203 I CA 1.790 63.041 61.300 -0.083 0.000 1.347 203 I CB -0.898 37.046 38.000 -0.094 0.000 1.122 203 I HN 0.320 nan 8.210 nan 0.000 0.402 204 T N -0.782 113.656 114.554 -0.193 0.000 2.665 204 T HA -0.153 4.196 4.350 -0.000 0.000 0.268 204 T C 1.602 175.945 174.700 -0.594 0.000 1.035 204 T CA 1.964 63.849 62.100 -0.360 0.000 1.151 204 T CB -0.594 68.129 68.868 -0.241 0.000 0.862 204 T HN 0.780 nan 8.240 nan 0.000 0.438 205 G N 1.277 109.879 108.800 -0.331 0.000 2.255 205 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.196 205 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.196 205 G C 0.006 174.817 174.900 -0.148 0.000 0.998 205 G CA 0.199 45.152 45.100 -0.245 0.000 0.656 205 G HN 1.014 nan 8.290 nan 0.000 0.490 206 K N -0.168 120.137 120.400 -0.158 0.000 2.395 206 K HA 0.797 5.117 4.320 -0.000 0.000 0.245 206 K C -3.311 173.199 176.600 -0.150 0.000 1.017 206 K CA -2.344 53.883 56.287 -0.100 0.000 0.852 206 K CB 2.370 34.840 32.500 -0.050 0.000 1.311 206 K HN -0.020 nan 8.250 nan 0.000 0.452 207 P HA -0.011 nan 4.420 nan 0.000 0.272 207 P C -0.134 176.910 177.300 -0.426 0.000 1.230 207 P CA -0.487 62.400 63.100 -0.354 0.000 0.788 207 P CB 0.456 31.741 31.700 -0.691 0.000 0.949 208 L N 1.544 122.444 121.223 -0.538 0.000 2.513 208 L HA 0.360 4.700 4.340 -0.000 0.000 0.222 208 L C -0.101 176.078 176.870 -1.152 0.000 1.096 208 L CA 1.081 55.413 54.840 -0.847 0.000 0.857 208 L CB -0.254 41.178 42.059 -1.045 0.000 1.026 208 L HN 0.246 nan 8.230 nan 0.000 0.469 209 F N 0.017 119.793 119.950 -0.290 0.000 2.766 209 F HA 0.376 4.903 4.527 -0.000 0.000 0.355 209 F C -2.068 173.440 175.800 -0.486 0.000 1.434 209 F CA -1.256 56.599 58.000 -0.241 0.000 1.139 209 F CB 0.573 39.544 39.000 -0.049 0.000 1.816 209 F HN -0.122 nan 8.300 nan 0.000 0.600 210 P HA 0.001 nan 4.420 nan 0.000 0.290 210 P C 1.092 178.296 177.300 -0.160 0.000 1.584 210 P CA 0.324 62.777 63.100 -1.078 0.000 0.813 210 P CB -0.207 31.066 31.700 -0.712 0.000 1.775 211 G N -0.160 108.722 108.800 0.137 0.000 2.760 211 G HA2 0.031 3.991 3.960 -0.000 0.000 0.236 211 G HA3 0.031 3.991 3.960 -0.000 0.000 0.236 211 G C 0.684 175.820 174.900 0.393 0.000 1.243 211 G CA 0.133 45.396 45.100 0.272 0.000 0.850 211 G HN 0.141 nan 8.290 nan 0.000 0.595 212 T N -0.288 114.391 114.554 0.208 0.000 2.986 212 T HA 0.184 4.534 4.350 -0.000 0.000 0.264 212 T C 0.092 174.841 174.700 0.082 0.000 0.964 212 T CA 0.348 62.545 62.100 0.161 0.000 0.895 212 T CB 0.033 68.974 68.868 0.121 0.000 1.163 212 T HN 0.942 nan 8.240 nan 0.000 0.517 213 N N 0.322 119.060 118.700 0.063 0.000 2.710 213 N HA 0.198 4.938 4.740 -0.000 0.000 0.257 213 N C -0.227 175.285 175.510 0.003 0.000 1.140 213 N CA -0.540 52.524 53.050 0.023 0.000 0.953 213 N CB 0.675 39.169 38.487 0.012 0.000 1.664 213 N HN -0.125 nan 8.380 nan 0.000 0.497 214 D N -0.042 120.349 120.400 -0.014 0.000 2.276 214 D HA -0.334 4.306 4.640 -0.000 0.000 0.200 214 D C 1.056 177.313 176.300 -0.070 0.000 1.004 214 D CA 1.844 55.818 54.000 -0.043 0.000 0.898 214 D CB 0.040 40.815 40.800 -0.043 0.000 0.906 214 D HN 0.736 nan 8.370 nan 0.000 0.457 215 E N 0.852 121.020 120.200 -0.054 0.000 2.008 215 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 215 E C 2.069 178.620 176.600 -0.081 0.000 0.986 215 E CA 1.542 57.900 56.400 -0.070 0.000 0.807 215 E CB -0.386 29.287 29.700 -0.045 0.000 0.766 215 E HN 0.464 nan 8.360 nan 0.000 0.450 216 E N -0.271 119.904 120.200 -0.041 0.000 2.023 216 E HA -0.330 4.020 4.350 -0.000 0.000 0.196 216 E C 2.122 178.694 176.600 -0.047 0.000 1.003 216 E CA 1.549 57.932 56.400 -0.029 0.000 0.809 216 E CB -0.213 29.495 29.700 0.013 0.000 0.755 216 E HN 0.173 nan 8.360 nan 0.000 0.449 217 Q N 0.938 120.724 119.800 -0.022 0.000 2.082 217 Q HA -0.226 4.114 4.340 -0.000 0.000 0.211 217 Q C 2.193 178.093 176.000 -0.168 0.000 1.002 217 Q CA 2.090 57.876 55.803 -0.028 0.000 0.868 217 Q CB -0.690 28.055 28.738 0.011 0.000 0.931 217 Q HN 0.495 nan 8.270 nan 0.000 0.414 218 L N -0.239 120.831 121.223 -0.255 0.000 2.127 218 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 218 L C 2.451 178.927 176.870 -0.657 0.000 1.089 218 L CA 1.606 56.144 54.840 -0.503 0.000 0.757 218 L CB -0.309 41.462 42.059 -0.479 0.000 0.899 218 L HN 0.320 nan 8.230 nan 0.000 0.434 219 K N -0.034 120.159 120.400 -0.345 0.000 1.991 219 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 219 K C 2.123 178.710 176.600 -0.022 0.000 1.045 219 K CA 1.127 57.301 56.287 -0.188 0.000 0.937 219 K CB -0.170 32.284 32.500 -0.076 0.000 0.720 219 K HN 0.276 nan 8.250 nan 0.000 0.438 220 L N 1.363 122.596 121.223 0.017 0.000 2.021 220 L HA -0.253 4.087 4.340 -0.000 0.000 0.215 220 L C 2.573 179.589 176.870 0.244 0.000 1.074 220 L CA 1.593 56.523 54.840 0.150 0.000 0.760 220 L CB -0.861 41.320 42.059 0.204 0.000 0.889 220 L HN 0.368 nan 8.230 nan 0.000 0.433 221 I N -3.413 117.139 120.570 -0.029 0.000 2.614 221 I HA -0.232 3.938 4.170 -0.000 0.000 0.258 221 I C 2.209 178.508 176.117 0.304 0.000 1.189 221 I CA 1.430 62.583 61.300 -0.245 0.000 1.462 221 I CB -0.378 37.181 38.000 -0.737 0.000 1.092 221 I HN 0.032 nan 8.210 nan 0.000 0.442 222 F N 1.426 121.373 119.950 -0.004 0.000 2.270 222 F HA -0.065 4.462 4.527 -0.000 0.000 0.295 222 F C 2.003 177.845 175.800 0.070 0.000 1.087 222 F CA 0.099 58.120 58.000 0.035 0.000 1.365 222 F CB -0.090 38.917 39.000 0.010 0.000 1.056 222 F HN 0.105 nan 8.300 nan 0.000 0.506 223 D N 0.527 121.091 120.400 0.274 0.000 2.310 223 D HA -0.083 4.557 4.640 -0.000 0.000 0.212 223 D C 1.759 178.161 176.300 0.171 0.000 0.965 223 D CA 1.169 55.277 54.000 0.180 0.000 0.879 223 D CB 0.082 40.966 40.800 0.140 0.000 0.921 223 D HN 0.363 nan 8.370 nan 0.000 0.510 224 I N -0.780 119.934 120.570 0.241 0.000 4.139 224 I HA 0.078 4.248 4.170 -0.000 0.000 0.335 224 I C 1.346 177.592 176.117 0.215 0.000 1.327 224 I CA 0.181 61.618 61.300 0.228 0.000 1.112 224 I CB 0.447 38.636 38.000 0.316 0.000 1.058 224 I HN -0.152 nan 8.210 nan 0.000 0.396 225 M N 0.161 119.890 119.600 0.214 0.000 2.260 225 M HA 0.365 4.845 4.480 -0.000 0.000 0.326 225 M C 1.014 177.345 176.300 0.051 0.000 0.930 225 M CA 0.426 55.824 55.300 0.162 0.000 1.051 225 M CB 0.754 33.493 32.600 0.231 0.000 1.748 225 M HN 0.250 nan 8.290 nan 0.000 0.606 226 G N 1.653 110.467 108.800 0.024 0.000 2.475 226 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.223 226 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.223 226 G C -0.307 174.409 174.900 -0.306 0.000 1.201 226 G CA -0.148 44.911 45.100 -0.068 0.000 0.962 226 G HN 0.477 nan 8.290 nan 0.000 0.586 227 T N -1.141 113.204 114.554 -0.348 0.000 2.906 227 T HA 0.706 5.056 4.350 -0.000 0.000 0.295 227 T C -3.168 171.266 174.700 -0.443 0.000 1.061 227 T CA -1.215 60.538 62.100 -0.577 0.000 1.000 227 T CB 2.219 70.957 68.868 -0.216 0.000 1.103 227 T HN 0.532 nan 8.240 nan 0.000 0.486 228 P HA 0.118 nan 4.420 nan 0.000 0.258 228 P C -0.403 176.760 177.300 -0.229 0.000 1.187 228 P CA -0.099 62.789 63.100 -0.352 0.000 0.767 228 P CB 0.136 31.489 31.700 -0.579 0.000 0.770 229 N N 3.517 122.150 118.700 -0.113 0.000 2.448 229 N HA -0.023 4.717 4.740 -0.000 0.000 0.250 229 N C 0.709 176.169 175.510 -0.083 0.000 1.136 229 N CA 0.065 53.077 53.050 -0.064 0.000 0.953 229 N CB 0.297 38.784 38.487 0.000 0.000 1.251 229 N HN 0.352 nan 8.380 nan 0.000 0.502 230 E N 0.895 121.014 120.200 -0.136 0.000 2.393 230 E HA -0.184 4.166 4.350 -0.000 0.000 0.201 230 E C 1.136 177.697 176.600 -0.065 0.000 1.025 230 E CA 0.670 56.976 56.400 -0.156 0.000 0.856 230 E CB 0.230 29.858 29.700 -0.119 0.000 0.771 230 E HN 0.504 nan 8.360 nan 0.000 0.526 231 S N 0.503 116.189 115.700 -0.023 0.000 2.356 231 S HA 0.006 4.476 4.470 -0.000 0.000 0.219 231 S C 1.904 176.525 174.600 0.036 0.000 1.036 231 S CA 0.222 58.425 58.200 0.004 0.000 0.965 231 S CB 0.020 63.223 63.200 0.005 0.000 0.864 231 S HN 0.174 nan 8.310 nan 0.000 0.471 232 L N -0.586 120.671 121.223 0.056 0.000 2.217 232 L HA 0.079 4.419 4.340 -0.000 0.000 0.211 232 L C 0.757 177.734 176.870 0.178 0.000 1.107 232 L CA 0.490 55.384 54.840 0.091 0.000 0.783 232 L CB -0.184 41.926 42.059 0.085 0.000 0.919 232 L HN 0.525 nan 8.230 nan 0.000 0.442 233 W N 1.214 122.477 121.300 -0.062 0.000 2.162 233 W HA 0.390 5.050 4.660 -0.000 0.000 0.292 233 W C -2.739 173.717 176.519 -0.105 0.000 0.998 233 W CA -2.865 54.434 57.345 -0.076 0.000 1.570 233 W CB 0.433 29.842 29.460 -0.086 0.000 1.644 233 W HN -0.158 nan 8.180 nan 0.000 0.360 234 P HA -0.138 nan 4.420 nan 0.000 0.219 234 P C 1.848 179.101 177.300 -0.079 0.000 1.150 234 P CA 2.082 65.155 63.100 -0.045 0.000 0.814 234 P CB 0.440 32.149 31.700 0.015 0.000 0.787 235 S N -0.174 115.610 115.700 0.141 0.000 2.372 235 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 235 S C 1.995 176.564 174.600 -0.052 0.000 1.044 235 S CA 1.480 59.780 58.200 0.167 0.000 1.050 235 S CB -1.594 61.852 63.200 0.409 0.000 0.901 235 S HN 0.017 nan 8.310 nan 0.000 0.447 236 V N 2.447 122.052 119.914 -0.515 0.000 2.280 236 V HA -0.295 3.825 4.120 -0.000 0.000 0.258 236 V C 2.570 178.162 176.094 -0.837 0.000 1.081 236 V CA 2.646 64.333 62.300 -1.021 0.000 1.070 236 V CB -1.374 29.242 31.823 -2.012 0.000 0.666 236 V HN 0.858 nan 8.190 nan 0.000 0.450 237 T N -3.443 110.695 114.554 -0.693 0.000 3.219 237 T HA -0.143 4.207 4.350 -0.000 0.000 0.264 237 T C 1.446 176.154 174.700 0.013 0.000 1.178 237 T CA 1.620 63.558 62.100 -0.270 0.000 1.057 237 T CB -0.425 68.391 68.868 -0.086 0.000 0.919 237 T HN 0.647 nan 8.240 nan 0.000 0.545 238 K N -0.374 120.008 120.400 -0.031 0.000 2.380 238 K HA 0.372 4.692 4.320 -0.000 0.000 0.198 238 K C 0.262 176.904 176.600 0.071 0.000 1.070 238 K CA -0.251 56.061 56.287 0.042 0.000 1.040 238 K CB 0.366 32.890 32.500 0.039 0.000 0.903 238 K HN 0.373 nan 8.250 nan 0.000 0.549 239 L N 3.597 124.862 121.223 0.071 0.000 2.453 239 L HA 0.040 4.380 4.340 -0.000 0.000 0.272 239 L C -1.201 175.742 176.870 0.121 0.000 1.182 239 L CA -1.091 53.811 54.840 0.103 0.000 0.858 239 L CB 0.418 42.539 42.059 0.103 0.000 1.120 239 L HN -0.010 nan 8.230 nan 0.000 0.474 240 P HA -0.150 nan 4.420 nan 0.000 0.220 240 P C 0.618 177.947 177.300 0.048 0.000 1.148 240 P CA 1.364 64.502 63.100 0.063 0.000 0.803 240 P CB 0.267 32.001 31.700 0.056 0.000 0.782 241 K N -1.425 119.008 120.400 0.055 0.000 2.373 241 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 241 K C 0.423 177.048 176.600 0.042 0.000 1.025 241 K CA -0.497 55.804 56.287 0.024 0.000 1.115 241 K CB -0.097 32.407 32.500 0.007 0.000 0.858 241 K HN 0.193 nan 8.250 nan 0.000 0.525 242 Y N 2.166 122.441 120.300 -0.042 0.000 2.496 242 Y HA 0.042 4.592 4.550 -0.000 0.000 0.334 242 Y C 0.025 175.894 175.900 -0.051 0.000 1.080 242 Y CA -0.733 57.331 58.100 -0.060 0.000 1.355 242 Y CB 0.334 38.737 38.460 -0.095 0.000 1.193 242 Y HN -0.063 nan 8.280 nan 0.000 0.523 243 N N 8.889 127.287 118.700 -0.504 0.000 2.439 243 N HA 0.190 4.930 4.740 -0.000 0.000 0.243 243 N C -2.118 172.815 175.510 -0.962 0.000 1.088 243 N CA -2.415 50.307 53.050 -0.547 0.000 0.940 243 N CB 1.175 39.526 38.487 -0.228 0.000 1.180 243 N HN 0.489 nan 8.380 nan 0.000 0.505 244 P HA -0.125 nan 4.420 nan 0.000 0.221 244 P C -0.822 176.303 177.300 -0.291 0.000 1.141 244 P CA 1.282 63.977 63.100 -0.675 0.000 0.794 244 P CB -0.077 31.428 31.700 -0.324 0.000 0.764 245 N N -1.572 116.983 118.700 -0.241 0.000 2.700 245 N HA 0.169 4.909 4.740 -0.000 0.000 0.242 245 N C -0.112 175.353 175.510 -0.075 0.000 1.541 245 N CA -0.409 52.575 53.050 -0.110 0.000 0.764 245 N CB 0.269 38.708 38.487 -0.081 0.000 1.319 245 N HN 0.060 nan 8.380 nan 0.000 0.518 246 I N -2.393 118.148 120.570 -0.049 0.000 3.110 246 I HA 0.252 4.422 4.170 -0.000 0.000 0.314 246 I C 0.272 176.399 176.117 0.017 0.000 1.020 246 I CA -1.001 60.297 61.300 -0.003 0.000 1.169 246 I CB 0.546 38.582 38.000 0.060 0.000 1.437 246 I HN 0.056 nan 8.210 nan 0.000 0.595 247 Q N 2.480 122.299 119.800 0.031 0.000 2.613 247 Q HA 0.128 4.468 4.340 -0.000 0.000 0.228 247 Q C -0.696 175.328 176.000 0.040 0.000 1.318 247 Q CA -0.075 55.745 55.803 0.029 0.000 0.907 247 Q CB -0.059 28.697 28.738 0.030 0.000 1.593 247 Q HN 0.480 nan 8.270 nan 0.000 0.559 248 Q N 1.919 121.734 119.800 0.025 0.000 2.354 248 Q HA -0.025 4.314 4.340 -0.000 0.000 0.310 248 Q C -0.201 175.806 176.000 0.013 0.000 1.104 248 Q CA 0.981 56.791 55.803 0.012 0.000 0.968 248 Q CB 0.444 29.181 28.738 -0.001 0.000 1.251 248 Q HN 0.432 nan 8.270 nan 0.000 0.411 249 R N 1.404 121.904 120.500 0.000 0.000 2.817 249 R HA 0.564 4.904 4.340 -0.000 0.000 0.268 249 R C -2.585 173.713 176.300 -0.002 0.000 1.027 249 R CA -1.801 54.305 56.100 0.010 0.000 0.928 249 R CB 1.090 31.411 30.300 0.035 0.000 1.228 249 R HN 0.463 nan 8.270 nan 0.000 0.469 250 P HA 0.247 nan 4.420 nan 0.000 0.301 250 P C -2.571 174.742 177.300 0.021 0.000 1.338 250 P CA -1.731 61.375 63.100 0.010 0.000 0.834 250 P CB 1.123 32.831 31.700 0.012 0.000 0.967 251 P HA 0.135 nan 4.420 nan 0.000 0.264 251 P C 0.284 177.617 177.300 0.054 0.000 1.229 251 P CA 0.174 63.301 63.100 0.046 0.000 0.780 251 P CB 0.732 32.463 31.700 0.052 0.000 0.808 252 R N 1.846 122.383 120.500 0.062 0.000 2.863 252 R HA 0.055 4.395 4.340 -0.000 0.000 0.273 252 R C 0.663 177.000 176.300 0.062 0.000 1.057 252 R CA -0.124 56.008 56.100 0.053 0.000 1.191 252 R CB 0.117 30.449 30.300 0.053 0.000 1.104 252 R HN 0.463 nan 8.270 nan 0.000 0.519 253 D N 1.559 121.988 120.400 0.048 0.000 2.336 253 D HA -0.022 4.618 4.640 -0.000 0.000 0.249 253 D C 1.026 177.358 176.300 0.053 0.000 1.213 253 D CA 0.176 54.210 54.000 0.056 0.000 0.870 253 D CB 0.742 41.562 40.800 0.034 0.000 1.076 253 D HN 0.410 nan 8.370 nan 0.000 0.483 254 L N 4.579 125.855 121.223 0.088 0.000 2.081 254 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 254 L C 2.337 179.199 176.870 -0.013 0.000 1.080 254 L CA 1.232 56.078 54.840 0.009 0.000 0.754 254 L CB 0.065 42.071 42.059 -0.088 0.000 0.893 254 L HN 0.428 nan 8.230 nan 0.000 0.433 255 R N -0.726 119.792 120.500 0.030 0.000 2.075 255 R HA -0.167 4.173 4.340 -0.000 0.000 0.230 255 R C 2.058 178.352 176.300 -0.010 0.000 1.140 255 R CA 1.467 57.568 56.100 0.002 0.000 0.928 255 R CB -0.537 29.772 30.300 0.016 0.000 0.834 255 R HN 0.455 nan 8.270 nan 0.000 0.429 256 Q N 0.466 120.266 119.800 0.000 0.000 2.449 256 Q HA -0.114 4.226 4.340 -0.000 0.000 0.214 256 Q C 2.066 178.058 176.000 -0.014 0.000 0.986 256 Q CA 1.062 56.861 55.803 -0.005 0.000 0.893 256 Q CB -0.198 28.540 28.738 0.000 0.000 0.940 256 Q HN 0.259 nan 8.270 nan 0.000 0.477 257 V N -0.027 119.874 119.914 -0.021 0.000 2.426 257 V HA -0.131 3.989 4.120 -0.000 0.000 0.242 257 V C 2.181 178.250 176.094 -0.043 0.000 1.036 257 V CA 1.028 63.306 62.300 -0.036 0.000 1.044 257 V CB -0.332 31.462 31.823 -0.049 0.000 0.688 257 V HN 0.198 nan 8.190 nan 0.000 0.462 258 L N -0.845 120.347 121.223 -0.052 0.000 2.130 258 L HA -0.026 4.314 4.340 -0.000 0.000 0.200 258 L C 2.555 179.418 176.870 -0.011 0.000 1.075 258 L CA 0.932 55.743 54.840 -0.049 0.000 0.768 258 L CB -0.859 41.145 42.059 -0.093 0.000 0.933 258 L HN 0.269 nan 8.230 nan 0.000 0.451 259 Q N 1.447 121.235 119.800 -0.021 0.000 2.084 259 Q HA -0.219 4.120 4.340 -0.000 0.000 0.215 259 Q C -0.815 175.193 176.000 0.013 0.000 1.020 259 Q CA 2.753 58.551 55.803 -0.008 0.000 0.887 259 Q CB -1.701 27.030 28.738 -0.012 0.000 0.975 259 Q HN 0.269 nan 8.270 nan 0.000 0.413 260 P HA -0.173 nan 4.420 nan 0.000 0.227 260 P C -0.135 177.187 177.300 0.038 0.000 1.145 260 P CA 1.650 64.752 63.100 0.004 0.000 0.769 260 P CB -0.310 31.375 31.700 -0.025 0.000 0.769 261 H N -0.686 118.356 119.070 -0.046 0.000 2.581 261 H HA 0.195 4.751 4.556 -0.000 0.000 0.275 261 H C -0.219 175.084 175.328 -0.041 0.000 1.126 261 H CA -0.144 55.876 56.048 -0.046 0.000 1.097 261 H CB 0.499 30.225 29.762 -0.060 0.000 1.626 261 H HN 0.035 nan 8.280 nan 0.000 0.565 262 T N -1.430 113.176 114.554 0.087 0.000 2.879 262 T HA 0.164 4.514 4.350 -0.000 0.000 0.290 262 T C 0.235 174.948 174.700 0.021 0.000 0.993 262 T CA -1.155 60.959 62.100 0.023 0.000 0.975 262 T CB 1.833 70.696 68.868 -0.009 0.000 0.981 262 T HN 0.362 nan 8.240 nan 0.000 0.439 263 K N 2.186 122.595 120.400 0.016 0.000 2.790 263 K HA 0.320 4.640 4.320 -0.000 0.000 0.229 263 K C -0.236 176.368 176.600 0.006 0.000 1.040 263 K CA -0.306 55.988 56.287 0.011 0.000 1.211 263 K CB -0.245 32.261 32.500 0.009 0.000 1.002 263 K HN 0.724 nan 8.250 nan 0.000 0.479 264 E N 0.269 120.472 120.200 0.005 0.000 2.363 264 E HA 0.237 4.587 4.350 -0.000 0.000 0.281 264 E C -2.879 173.723 176.600 0.004 0.000 0.953 264 E CA -2.366 54.038 56.400 0.006 0.000 0.778 264 E CB 2.019 31.725 29.700 0.010 0.000 1.220 264 E HN -0.054 nan 8.360 nan 0.000 0.431 265 P HA 0.160 nan 4.420 nan 0.000 0.280 265 P C -0.730 176.568 177.300 -0.003 0.000 1.278 265 P CA -0.174 62.927 63.100 0.002 0.000 0.787 265 P CB 0.519 32.223 31.700 0.006 0.000 1.163 266 L N 0.200 121.416 121.223 -0.012 0.000 2.514 266 L HA 0.245 4.585 4.340 -0.000 0.000 0.257 266 L C -0.226 176.625 176.870 -0.031 0.000 1.101 266 L CA -0.777 54.042 54.840 -0.034 0.000 0.911 266 L CB 0.838 42.862 42.059 -0.058 0.000 1.162 266 L HN 0.391 nan 8.230 nan 0.000 0.477 267 D N 1.505 121.898 120.400 -0.011 0.000 2.493 267 D HA -0.050 4.590 4.640 -0.000 0.000 0.240 267 D C 1.265 177.554 176.300 -0.019 0.000 1.142 267 D CA 0.160 54.161 54.000 0.002 0.000 0.872 267 D CB 2.017 42.839 40.800 0.037 0.000 1.173 267 D HN 0.556 nan 8.370 nan 0.000 0.467 268 G N 2.749 111.546 108.800 -0.004 0.000 2.549 268 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.222 268 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.222 268 G C 1.340 176.252 174.900 0.019 0.000 1.100 268 G CA 0.735 45.835 45.100 0.001 0.000 0.739 268 G HN 0.625 nan 8.290 nan 0.000 0.577 269 N N -0.502 118.221 118.700 0.038 0.000 2.573 269 N HA 0.006 4.746 4.740 -0.000 0.000 0.187 269 N C 1.795 177.332 175.510 0.046 0.000 1.107 269 N CA 0.658 53.776 53.050 0.113 0.000 0.918 269 N CB -0.033 38.545 38.487 0.151 0.000 0.966 269 N HN 0.358 nan 8.380 nan 0.000 0.448 270 L N -0.981 120.113 121.223 -0.215 0.000 2.445 270 L HA 0.300 4.640 4.340 -0.000 0.000 0.207 270 L C 1.528 178.176 176.870 -0.370 0.000 1.053 270 L CA 0.793 55.210 54.840 -0.705 0.000 0.841 270 L CB -0.266 41.328 42.059 -0.776 0.000 1.074 270 L HN 0.014 nan 8.230 nan 0.000 0.479 271 M N -0.076 119.429 119.600 -0.159 0.000 2.394 271 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 271 M C 1.828 178.189 176.300 0.102 0.000 1.073 271 M CA 1.226 56.512 55.300 -0.023 0.000 1.111 271 M CB -1.319 31.308 32.600 0.044 0.000 1.401 271 M HN 0.451 nan 8.290 nan 0.000 0.448 272 D N -0.054 120.401 120.400 0.091 0.000 2.123 272 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 272 D C 1.990 178.407 176.300 0.194 0.000 0.976 272 D CA 0.896 54.994 54.000 0.163 0.000 0.831 272 D CB -0.041 40.885 40.800 0.209 0.000 0.974 272 D HN 0.310 nan 8.370 nan 0.000 0.469 273 F N 1.036 120.946 119.950 -0.066 0.000 2.031 273 F HA -0.183 4.344 4.527 -0.000 0.000 0.295 273 F C 2.349 178.010 175.800 -0.232 0.000 1.133 273 F CA 1.022 58.811 58.000 -0.352 0.000 1.188 273 F CB -0.548 37.984 39.000 -0.780 0.000 0.974 273 F HN -0.035 nan 8.300 nan 0.000 0.473 274 L N 0.521 121.636 121.223 -0.180 0.000 2.103 274 L HA -0.323 4.017 4.340 -0.000 0.000 0.215 274 L C 2.409 179.100 176.870 -0.298 0.000 1.080 274 L CA 2.071 56.743 54.840 -0.280 0.000 0.764 274 L CB -1.327 40.573 42.059 -0.264 0.000 0.890 274 L HN 0.314 nan 8.230 nan 0.000 0.435 275 H N -1.265 117.698 119.070 -0.178 0.000 2.495 275 H HA 0.049 4.605 4.556 -0.000 0.000 0.287 275 H C 1.974 177.222 175.328 -0.134 0.000 1.033 275 H CA 1.074 57.047 56.048 -0.124 0.000 1.307 275 H CB -0.016 29.708 29.762 -0.065 0.000 1.401 275 H HN 0.515 nan 8.280 nan 0.000 0.555 276 G N 0.212 108.961 108.800 -0.085 0.000 2.430 276 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 276 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 276 G C 1.555 176.343 174.900 -0.186 0.000 1.146 276 G CA 0.097 45.129 45.100 -0.114 0.000 0.793 276 G HN 0.155 nan 8.290 nan 0.000 0.537 277 L N 0.104 121.128 121.223 -0.331 0.000 2.240 277 L HA 0.284 4.623 4.340 -0.000 0.000 0.211 277 L C 1.678 178.420 176.870 -0.213 0.000 1.106 277 L CA 0.713 55.377 54.840 -0.294 0.000 0.793 277 L CB -0.316 41.500 42.059 -0.406 0.000 0.927 277 L HN 0.092 nan 8.230 nan 0.000 0.446 278 L N 0.835 121.903 121.223 -0.257 0.000 2.865 278 L HA 0.191 4.531 4.340 -0.000 0.000 0.233 278 L C 0.136 177.040 176.870 0.058 0.000 1.320 278 L CA -0.307 54.356 54.840 -0.294 0.000 1.225 278 L CB -0.259 41.520 42.059 -0.467 0.000 1.542 278 L HN 0.209 nan 8.230 nan 0.000 0.432 279 Q N 0.055 119.962 119.800 0.178 0.000 2.212 279 Q HA 0.319 4.659 4.340 -0.000 0.000 0.238 279 Q C 0.985 177.141 176.000 0.260 0.000 0.955 279 Q CA -0.284 55.620 55.803 0.170 0.000 0.906 279 Q CB 2.407 31.166 28.738 0.035 0.000 1.215 279 Q HN 0.412 nan 8.270 nan 0.000 0.478 280 L N 0.197 121.486 121.223 0.110 0.000 2.221 280 L HA 0.054 4.394 4.340 -0.000 0.000 0.202 280 L C 0.789 177.321 176.870 -0.562 0.000 1.074 280 L CA 0.274 55.134 54.840 0.034 0.000 0.795 280 L CB -0.073 42.163 42.059 0.294 0.000 0.960 280 L HN 0.553 nan 8.230 nan 0.000 0.458 281 N N 0.664 118.970 118.700 -0.658 0.000 2.430 281 N HA 0.094 4.834 4.740 -0.000 0.000 0.265 281 N C -1.962 173.141 175.510 -0.678 0.000 1.100 281 N CA -1.691 50.587 53.050 -1.288 0.000 0.961 281 N CB 1.539 39.574 38.487 -0.754 0.000 1.075 281 N HN -0.206 nan 8.380 nan 0.000 0.478 282 P HA -0.123 nan 4.420 nan 0.000 0.215 282 P C -0.199 176.966 177.300 -0.225 0.000 1.157 282 P CA 1.233 64.144 63.100 -0.315 0.000 0.874 282 P CB 0.142 31.692 31.700 -0.250 0.000 0.790 283 D N -1.581 118.670 120.400 -0.247 0.000 2.489 283 D HA -0.044 4.596 4.640 -0.000 0.000 0.264 283 D C 1.136 177.366 176.300 -0.116 0.000 1.294 283 D CA 0.810 54.722 54.000 -0.147 0.000 0.938 283 D CB -0.313 40.414 40.800 -0.121 0.000 0.985 283 D HN 0.196 nan 8.370 nan 0.000 0.492 284 M N -1.379 118.149 119.600 -0.119 0.000 1.999 284 M HA 0.105 4.585 4.480 -0.000 0.000 0.312 284 M C 0.761 177.029 176.300 -0.053 0.000 0.982 284 M CA -0.140 55.117 55.300 -0.073 0.000 1.125 284 M CB 0.225 32.782 32.600 -0.072 0.000 2.053 284 M HN -0.162 nan 8.290 nan 0.000 0.703 285 R N 0.930 121.392 120.500 -0.064 0.000 2.905 285 R HA 0.231 4.571 4.340 -0.000 0.000 0.273 285 R C -0.354 175.912 176.300 -0.057 0.000 1.033 285 R CA 0.111 56.179 56.100 -0.053 0.000 1.182 285 R CB 0.145 30.422 30.300 -0.038 0.000 1.097 285 R HN -0.035 nan 8.270 nan 0.000 0.504 286 L N 0.798 121.975 121.223 -0.077 0.000 2.326 286 L HA 0.255 4.595 4.340 -0.000 0.000 0.278 286 L C -0.079 176.754 176.870 -0.063 0.000 1.092 286 L CA 0.463 55.269 54.840 -0.057 0.000 0.810 286 L CB 1.285 43.283 42.059 -0.101 0.000 1.153 286 L HN 0.807 nan 8.230 nan 0.000 0.439 287 S N 2.299 117.976 115.700 -0.040 0.000 2.601 287 S HA 0.489 4.959 4.470 -0.000 0.000 0.271 287 S C 1.283 175.855 174.600 -0.047 0.000 1.305 287 S CA -0.193 57.958 58.200 -0.083 0.000 1.022 287 S CB 1.184 64.347 63.200 -0.062 0.000 0.940 287 S HN 0.777 nan 8.310 nan 0.000 0.525 288 A N 2.188 124.955 122.820 -0.089 0.000 1.927 288 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 288 A C 2.157 179.731 177.584 -0.018 0.000 1.185 288 A CA 2.120 54.143 52.037 -0.024 0.000 0.639 288 A CB -1.006 18.009 19.000 0.025 0.000 0.820 288 A HN 0.968 nan 8.150 nan 0.000 0.451 289 K N -0.733 119.664 120.400 -0.005 0.000 1.973 289 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 289 K C 2.327 178.965 176.600 0.063 0.000 1.047 289 K CA 1.802 58.098 56.287 0.015 0.000 0.937 289 K CB -0.321 32.230 32.500 0.085 0.000 0.721 289 K HN 0.618 nan 8.250 nan 0.000 0.440 290 Q N -0.268 119.608 119.800 0.128 0.000 2.133 290 Q HA -0.215 4.125 4.340 -0.000 0.000 0.208 290 Q C 2.094 178.261 176.000 0.279 0.000 0.991 290 Q CA 1.905 57.827 55.803 0.199 0.000 0.867 290 Q CB -0.253 28.570 28.738 0.142 0.000 0.911 290 Q HN 0.486 nan 8.270 nan 0.000 0.417 291 A N 0.521 123.502 122.820 0.267 0.000 1.933 291 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 291 A C 1.996 179.951 177.584 0.617 0.000 1.175 291 A CA 1.023 53.389 52.037 0.548 0.000 0.628 291 A CB -0.544 18.727 19.000 0.450 0.000 0.814 291 A HN 0.312 nan 8.150 nan 0.000 0.444 292 L N -0.909 120.408 121.223 0.158 0.000 2.201 292 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 292 L C 0.681 177.601 176.870 0.084 0.000 1.105 292 L CA 0.541 55.302 54.840 -0.132 0.000 0.775 292 L CB -0.320 41.438 42.059 -0.501 0.000 0.913 292 L HN 0.416 nan 8.230 nan 0.000 0.440 293 H N -0.783 118.486 119.070 0.331 0.000 2.423 293 H HA 0.304 4.859 4.556 -0.000 0.000 0.227 293 H C -0.745 174.757 175.328 0.291 0.000 1.596 293 H CA -0.103 56.077 56.048 0.220 0.000 1.207 293 H CB -0.340 29.489 29.762 0.113 0.000 1.595 293 H HN 0.110 nan 8.280 nan 0.000 0.534 294 H N 0.780 120.082 119.070 0.388 0.000 2.679 294 H HA 0.194 4.750 4.556 -0.000 0.000 0.360 294 H C -2.198 173.250 175.328 0.200 0.000 1.105 294 H CA -2.183 54.057 56.048 0.320 0.000 1.196 294 H CB 2.673 32.721 29.762 0.477 0.000 1.636 294 H HN 0.017 nan 8.280 nan 0.000 0.531 295 P HA -0.242 nan 4.420 nan 0.000 0.222 295 P C 1.288 178.692 177.300 0.173 0.000 1.157 295 P CA 1.924 65.015 63.100 -0.015 0.000 0.905 295 P CB -0.180 31.406 31.700 -0.190 0.000 0.792 296 W N -1.213 120.201 121.300 0.189 0.000 2.359 296 W HA -0.150 4.510 4.660 -0.000 0.000 0.275 296 W C 1.509 177.747 176.519 -0.468 0.000 1.217 296 W CA 1.371 58.565 57.345 -0.252 0.000 1.196 296 W CB -0.762 28.301 29.460 -0.661 0.000 1.129 296 W HN -0.092 nan 8.180 nan 0.000 0.566 297 F N -0.711 119.159 119.950 -0.133 0.000 2.559 297 F HA 0.254 4.781 4.527 -0.000 0.000 0.286 297 F C 2.471 178.182 175.800 -0.147 0.000 1.108 297 F CA 0.835 58.614 58.000 -0.368 0.000 1.436 297 F CB -1.450 37.529 39.000 -0.036 0.000 1.130 297 F HN -0.134 nan 8.300 nan 0.000 0.584 298 A N 1.179 124.126 122.820 0.212 0.000 2.030 298 A HA -0.383 3.937 4.320 -0.000 0.000 0.226 298 A C 1.883 179.632 177.584 0.275 0.000 1.282 298 A CA 2.441 54.600 52.037 0.203 0.000 0.691 298 A CB -1.452 17.593 19.000 0.074 0.000 0.829 298 A HN 0.624 nan 8.150 nan 0.000 0.497 299 E N -1.837 118.448 120.200 0.142 0.000 2.495 299 E HA -0.086 4.264 4.350 -0.000 0.000 0.204 299 E C 0.734 177.528 176.600 0.322 0.000 1.163 299 E CA 0.902 57.399 56.400 0.162 0.000 0.922 299 E CB -0.590 29.156 29.700 0.077 0.000 0.918 299 E HN 0.832 nan 8.360 nan 0.000 0.537 300 Y N -0.946 119.339 120.300 -0.025 0.000 2.612 300 Y HA 0.228 4.778 4.550 -0.000 0.000 0.250 300 Y C -0.400 175.278 175.900 -0.370 0.000 1.175 300 Y CA -1.078 56.815 58.100 -0.346 0.000 1.205 300 Y CB 0.558 38.467 38.460 -0.918 0.000 1.201 300 Y HN 0.042 nan 8.280 nan 0.000 0.532 301 Y N 0.000 120.346 120.300 0.077 0.000 2.660 301 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 301 Y CA 0.000 58.148 58.100 0.079 0.000 1.940 301 Y CB 0.000 38.538 38.460 0.131 0.000 1.050 301 Y HN 0.000 nan 8.280 nan 0.000 0.758