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 1cd3_1_F DATA FIRST_RESID 1 DATA SEQUENCE SNIQTGAERM PHDLSHLGFL AGQIGRLITI STTPVIAGDS FEMDAVGALR DATA SEQUENCE LSPLRRGLAI DSTVDIFTFY VPHRHVYGEQ WIKFMKDGVN ATPLPTVNTT DATA SEQUENCE GYIDHAAFLG TINPDTNKIP KHLFQGYLNI YNNYFKAPWM PDRTEANPNE DATA SEQUENCE LNQDDARFGF RCCHLKNIWT APLPPETELS RQMTTSTTSI DIMGLQAAYA DATA SEQUENCE NLHTDQERDY FMQRYRDVIS SFGGKTSYDA DNRPLLVMRS NLWASGYDVD DATA SEQUENCE GTDQTSLGQF SGRVQQTYKH SVPRFFVPEH GTMFTLALVR FPPTATKEIQ DATA SEQUENCE YLNAKGALTY TDIAGDPVLY GNLPPREISM KDVFRSGDSS KKFKIAEGQW DATA SEQUENCE YRYAPSYVSP AYHLLEGFPF IQEPPSGDLQ ERVLIRHHDY DQCFQSVQLL DATA SEQUENCE QWNSQVKFNV TVYRNLPTTR DSIMTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.011 0.000 1.055 1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 N N 4.639 123.347 118.700 0.014 0.000 2.039 2 N HA -0.084 4.656 4.740 -0.000 0.000 0.193 2 N C 1.859 177.377 175.510 0.014 0.000 1.044 2 N CA 2.025 55.086 53.050 0.017 0.000 0.847 2 N CB -1.184 37.317 38.487 0.023 0.000 1.030 2 N HN 0.867 nan 8.380 nan 0.000 0.422 3 I N 0.372 120.949 120.570 0.012 0.000 4.862 3 I HA -0.558 3.612 4.170 -0.000 0.000 0.041 3 I C 2.214 178.335 176.117 0.006 0.000 0.634 3 I CA 2.413 63.718 61.300 0.007 0.000 0.377 3 I CB -1.276 36.727 38.000 0.005 0.000 0.418 3 I HN 0.201 nan 8.210 nan 0.000 0.152 4 Q N 1.483 121.286 119.800 0.005 0.000 2.061 4 Q HA -0.305 4.035 4.340 -0.000 0.000 0.204 4 Q C 2.053 178.057 176.000 0.006 0.000 0.984 4 Q CA 3.930 59.735 55.803 0.003 0.000 0.846 4 Q CB -0.426 28.315 28.738 0.004 0.000 0.902 4 Q HN 0.870 nan 8.270 nan 0.000 0.421 5 T N -1.461 113.101 114.554 0.014 0.000 2.708 5 T HA -0.290 4.060 4.350 -0.000 0.000 0.227 5 T C 1.277 175.991 174.700 0.024 0.000 1.277 5 T CA 1.872 63.986 62.100 0.024 0.000 1.075 5 T CB -2.108 66.779 68.868 0.030 0.000 0.791 5 T HN 0.537 nan 8.240 nan 0.000 0.495 6 G N 1.688 110.497 108.800 0.015 0.000 2.764 6 G HA2 0.486 4.446 3.960 -0.000 0.000 0.278 6 G HA3 0.486 4.446 3.960 -0.000 0.000 0.278 6 G C 0.431 175.319 174.900 -0.020 0.000 0.686 6 G CA 0.253 45.352 45.100 -0.002 0.000 2.105 6 G HN 1.278 nan 8.290 nan 0.000 0.562 7 A N 1.183 124.002 122.820 -0.003 0.000 2.532 7 A HA 0.357 4.676 4.320 -0.000 0.000 0.140 7 A C 0.437 178.028 177.584 0.012 0.000 1.501 7 A CA -0.025 52.006 52.037 -0.010 0.000 2.471 7 A CB -0.297 18.695 19.000 -0.013 0.000 2.540 7 A HN 0.428 nan 8.150 nan 0.000 1.089 8 E N 1.959 122.170 120.200 0.018 0.000 2.406 8 E HA 0.184 4.534 4.350 -0.000 0.000 0.247 8 E C -0.187 176.447 176.600 0.057 0.000 1.160 8 E CA 0.105 56.525 56.400 0.032 0.000 0.950 8 E CB -0.090 29.626 29.700 0.026 0.000 0.993 8 E HN 0.483 nan 8.360 nan 0.000 0.472 9 R N 3.041 123.590 120.500 0.082 0.000 2.799 9 R HA 0.473 4.813 4.340 -0.000 0.000 0.270 9 R C -1.058 175.343 176.300 0.167 0.000 1.010 9 R CA -1.058 55.117 56.100 0.126 0.000 0.916 9 R CB 0.758 31.142 30.300 0.141 0.000 1.228 9 R HN 0.250 nan 8.270 nan 0.000 0.469 10 M N 0.658 120.383 119.600 0.208 0.000 2.753 10 M HA 0.572 5.052 4.480 -0.000 0.000 0.299 10 M C -2.426 174.029 176.300 0.259 0.000 1.219 10 M CA -2.803 52.608 55.300 0.185 0.000 0.900 10 M CB 1.156 33.791 32.600 0.059 0.000 1.628 10 M HN 0.460 nan 8.290 nan 0.000 0.502 11 P HA 0.437 nan 4.420 nan 0.000 0.305 11 P C -1.577 175.701 177.300 -0.038 0.000 1.387 11 P CA -0.429 62.608 63.100 -0.105 0.000 0.903 11 P CB 0.673 32.234 31.700 -0.230 0.000 0.979 12 H N 0.241 119.198 119.070 -0.188 0.000 2.502 12 H HA 0.432 4.987 4.556 -0.000 0.000 0.338 12 H C -0.264 174.992 175.328 -0.120 0.000 1.155 12 H CA -0.432 55.552 56.048 -0.106 0.000 1.237 12 H CB 0.700 30.428 29.762 -0.056 0.000 1.534 12 H HN 0.270 nan 8.280 nan 0.000 0.523 13 D N 2.248 122.677 120.400 0.048 0.000 2.518 13 D HA 0.092 4.732 4.640 -0.000 0.000 0.230 13 D C -0.026 176.308 176.300 0.056 0.000 1.138 13 D CA -0.252 53.756 54.000 0.013 0.000 0.964 13 D CB -0.154 40.642 40.800 -0.006 0.000 1.011 13 D HN 0.454 nan 8.370 nan 0.000 0.517 14 L N 1.826 123.090 121.223 0.069 0.000 2.777 14 L HA 0.088 4.428 4.340 -0.000 0.000 0.244 14 L C 1.152 178.148 176.870 0.211 0.000 1.235 14 L CA -0.201 54.711 54.840 0.120 0.000 1.062 14 L CB -0.757 41.372 42.059 0.117 0.000 1.340 14 L HN 0.225 nan 8.230 nan 0.000 0.439 15 S N 0.841 116.627 115.700 0.143 0.000 2.603 15 S HA 0.351 4.821 4.470 -0.000 0.000 0.268 15 S C -0.299 174.436 174.600 0.226 0.000 1.317 15 S CA -0.262 58.014 58.200 0.127 0.000 1.012 15 S CB 0.646 63.860 63.200 0.024 0.000 0.926 15 S HN 0.575 nan 8.310 nan 0.000 0.539 16 H N 0.921 120.062 119.070 0.118 0.000 2.984 16 H HA 0.384 4.940 4.556 -0.000 0.000 0.298 16 H C -1.670 173.760 175.328 0.169 0.000 1.378 16 H CA -0.921 55.202 56.048 0.125 0.000 1.241 16 H CB -0.217 29.623 29.762 0.131 0.000 1.894 16 H HN 0.715 nan 8.280 nan 0.000 0.511 17 L N 0.116 121.404 121.223 0.107 0.000 2.331 17 L HA 1.005 5.345 4.340 -0.000 0.000 0.268 17 L C 0.299 177.233 176.870 0.107 0.000 1.015 17 L CA -0.499 54.303 54.840 -0.062 0.000 0.807 17 L CB 1.793 43.740 42.059 -0.187 0.000 1.293 17 L HN 0.958 nan 8.230 nan 0.000 0.451 18 G N -0.320 108.406 108.800 -0.124 0.000 2.706 18 G HA2 0.681 4.641 3.960 -0.000 0.000 0.297 18 G HA3 0.681 4.641 3.960 -0.000 0.000 0.297 18 G C -1.899 172.828 174.900 -0.288 0.000 1.403 18 G CA -0.485 44.645 45.100 0.051 0.000 0.954 18 G HN 0.408 nan 8.290 nan 0.000 0.500 19 F N 1.246 121.270 119.950 0.124 0.000 2.403 19 F HA 0.644 5.170 4.527 -0.000 0.000 0.355 19 F C 0.315 176.165 175.800 0.085 0.000 1.119 19 F CA -0.667 57.385 58.000 0.086 0.000 1.007 19 F CB 1.715 40.753 39.000 0.064 0.000 1.194 19 F HN 0.456 nan 8.300 nan 0.000 0.443 20 L N 1.208 122.551 121.223 0.201 0.000 2.277 20 L HA 1.136 5.476 4.340 -0.000 0.000 0.254 20 L C -0.841 175.987 176.870 -0.069 0.000 1.044 20 L CA -1.293 53.605 54.840 0.097 0.000 0.842 20 L CB 1.958 44.102 42.059 0.143 0.000 1.422 20 L HN 0.505 nan 8.230 nan 0.000 0.422 21 A N -0.899 121.746 122.820 -0.292 0.000 2.604 21 A HA 0.960 5.280 4.320 -0.000 0.000 0.295 21 A C -0.681 176.333 177.584 -0.950 0.000 1.067 21 A CA 0.083 51.725 52.037 -0.660 0.000 0.683 21 A CB 1.516 20.303 19.000 -0.355 0.000 1.281 21 A HN 1.257 nan 8.150 nan 0.000 0.407 22 G N -0.237 107.579 108.800 -1.640 0.000 2.687 22 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 22 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 22 G C -1.777 172.591 174.900 -0.887 0.000 1.420 22 G CA -0.409 43.986 45.100 -1.175 0.000 0.796 22 G HN 0.593 nan 8.290 nan 0.000 0.485 23 Q N -0.052 119.536 119.800 -0.352 0.000 2.266 23 Q HA 0.360 4.699 4.340 -0.000 0.000 0.261 23 Q C -0.261 175.859 176.000 0.200 0.000 0.985 23 Q CA -0.793 54.898 55.803 -0.186 0.000 0.873 23 Q CB 2.505 31.053 28.738 -0.316 0.000 1.306 23 Q HN 0.644 nan 8.270 nan 0.000 0.447 24 I N 0.541 121.252 120.570 0.236 0.000 2.347 24 I HA 0.357 4.527 4.170 -0.000 0.000 0.294 24 I C 0.532 176.786 176.117 0.229 0.000 1.090 24 I CA 0.848 62.288 61.300 0.233 0.000 1.314 24 I CB -0.419 37.666 38.000 0.142 0.000 1.423 24 I HN 0.834 nan 8.210 nan 0.000 0.503 25 G N 6.456 115.355 108.800 0.164 0.000 2.227 25 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.168 25 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.168 25 G C 0.061 175.034 174.900 0.123 0.000 1.006 25 G CA -0.647 44.539 45.100 0.144 0.000 0.684 25 G HN 0.590 nan 8.290 nan 0.000 0.489 26 R N 0.028 120.612 120.500 0.141 0.000 2.437 26 R HA 0.553 4.893 4.340 -0.000 0.000 0.310 26 R C -0.647 175.751 176.300 0.164 0.000 0.955 26 R CA -0.981 55.206 56.100 0.144 0.000 0.851 26 R CB 2.057 32.427 30.300 0.117 0.000 1.161 26 R HN 0.128 nan 8.270 nan 0.000 0.446 27 L N 5.672 126.959 121.223 0.107 0.000 2.515 27 L HA 0.231 4.571 4.340 -0.000 0.000 0.281 27 L C -0.661 176.287 176.870 0.129 0.000 1.131 27 L CA 0.570 55.389 54.840 -0.035 0.000 0.905 27 L CB -0.033 41.777 42.059 -0.414 0.000 1.246 27 L HN 0.517 nan 8.230 nan 0.000 0.463 28 I N 4.362 125.049 120.570 0.195 0.000 2.378 28 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 28 I C 0.422 176.684 176.117 0.242 0.000 0.992 28 I CA -0.622 60.834 61.300 0.261 0.000 1.154 28 I CB 1.753 39.934 38.000 0.301 0.000 1.315 28 I HN 0.560 nan 8.210 nan 0.000 0.448 29 T N 3.525 118.216 114.554 0.228 0.000 2.870 29 T HA 0.394 4.744 4.350 -0.000 0.000 0.300 29 T C 1.014 175.849 174.700 0.225 0.000 0.989 29 T CA -0.382 61.846 62.100 0.214 0.000 1.139 29 T CB 1.150 70.149 68.868 0.219 0.000 0.920 29 T HN 0.466 nan 8.240 nan 0.000 0.537 30 I N 1.282 122.005 120.570 0.255 0.000 3.081 30 I HA 0.193 4.363 4.170 -0.000 0.000 0.274 30 I C 1.250 177.499 176.117 0.221 0.000 1.178 30 I CA -0.072 61.422 61.300 0.325 0.000 1.460 30 I CB 0.139 38.450 38.000 0.518 0.000 1.137 30 I HN 0.727 nan 8.210 nan 0.000 0.443 31 S N 0.677 116.386 115.700 0.015 0.000 2.548 31 S HA 0.451 4.921 4.470 -0.000 0.000 0.278 31 S C -0.638 173.873 174.600 -0.148 0.000 1.150 31 S CA -0.491 57.599 58.200 -0.183 0.000 0.907 31 S CB 1.536 64.252 63.200 -0.806 0.000 1.108 31 S HN 0.219 nan 8.310 nan 0.000 0.459 32 T N 1.046 115.516 114.554 -0.140 0.000 2.890 32 T HA 0.714 5.064 4.350 -0.000 0.000 0.295 32 T C -0.332 174.244 174.700 -0.206 0.000 0.993 32 T CA -0.421 61.557 62.100 -0.203 0.000 0.979 32 T CB 0.952 69.678 68.868 -0.237 0.000 0.967 32 T HN 0.996 nan 8.240 nan 0.000 0.441 33 T N 1.483 115.914 114.554 -0.205 0.000 2.829 33 T HA 0.717 5.066 4.350 -0.000 0.000 0.280 33 T C -3.042 171.543 174.700 -0.191 0.000 0.999 33 T CA -2.247 59.770 62.100 -0.138 0.000 0.983 33 T CB 1.183 70.058 68.868 0.012 0.000 0.968 33 T HN 0.379 nan 8.240 nan 0.000 0.446 34 P HA 0.451 nan 4.420 nan 0.000 0.275 34 P C -0.882 176.341 177.300 -0.129 0.000 1.227 34 P CA -0.557 62.457 63.100 -0.143 0.000 0.781 34 P CB 0.752 32.413 31.700 -0.065 0.000 0.906 35 V N 1.718 121.532 119.914 -0.167 0.000 2.925 35 V HA 0.559 4.679 4.120 -0.000 0.000 0.311 35 V C -0.119 175.877 176.094 -0.165 0.000 1.104 35 V CA -0.840 61.382 62.300 -0.131 0.000 0.954 35 V CB 2.008 33.757 31.823 -0.124 0.000 1.022 35 V HN 0.320 nan 8.190 nan 0.000 0.427 36 I N 1.643 122.098 120.570 -0.190 0.000 2.562 36 I HA 0.725 4.895 4.170 -0.000 0.000 0.301 36 I C 0.841 176.753 176.117 -0.342 0.000 1.003 36 I CA -1.042 60.052 61.300 -0.343 0.000 1.127 36 I CB 1.868 39.639 38.000 -0.381 0.000 1.304 36 I HN 0.829 nan 8.210 nan 0.000 0.446 37 A N 3.775 126.340 122.820 -0.425 0.000 2.573 37 A HA 0.382 4.702 4.320 -0.000 0.000 0.250 37 A C 1.184 178.643 177.584 -0.208 0.000 1.049 37 A CA 1.080 53.006 52.037 -0.186 0.000 0.767 37 A CB -0.790 18.269 19.000 0.098 0.000 0.965 37 A HN 1.301 nan 8.150 nan 0.000 0.514 38 G N 2.441 111.094 108.800 -0.244 0.000 2.436 38 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.204 38 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.204 38 G C 0.046 174.909 174.900 -0.061 0.000 1.026 38 G CA 0.157 45.197 45.100 -0.099 0.000 0.658 38 G HN 0.792 nan 8.290 nan 0.000 0.499 39 D N 0.998 121.327 120.400 -0.118 0.000 2.390 39 D HA 0.490 5.130 4.640 -0.000 0.000 0.236 39 D C 0.161 176.478 176.300 0.027 0.000 1.189 39 D CA 0.912 54.895 54.000 -0.028 0.000 0.887 39 D CB 1.102 41.875 40.800 -0.045 0.000 1.198 39 D HN 0.150 nan 8.370 nan 0.000 0.444 40 S N 0.680 116.486 115.700 0.176 0.000 2.707 40 S HA 0.353 4.823 4.470 -0.000 0.000 0.312 40 S C -1.077 173.728 174.600 0.342 0.000 1.116 40 S CA -0.691 57.669 58.200 0.267 0.000 1.078 40 S CB 0.227 63.604 63.200 0.295 0.000 0.997 40 S HN 0.327 nan 8.310 nan 0.000 0.477 41 F N 3.507 123.557 119.950 0.167 0.000 2.415 41 F HA 0.562 5.089 4.527 -0.000 0.000 0.348 41 F C 0.031 175.933 175.800 0.169 0.000 1.119 41 F CA -0.397 57.693 58.000 0.149 0.000 1.069 41 F CB 0.782 39.870 39.000 0.147 0.000 1.124 41 F HN 0.451 nan 8.300 nan 0.000 0.472 42 E N 7.384 127.237 120.200 -0.579 0.000 2.224 42 E HA 0.396 4.746 4.350 -0.000 0.000 0.265 42 E C -1.332 174.837 176.600 -0.719 0.000 0.878 42 E CA -0.934 55.198 56.400 -0.446 0.000 0.759 42 E CB 2.112 31.752 29.700 -0.099 0.000 1.164 42 E HN 0.801 nan 8.360 nan 0.000 0.414 43 M N 3.035 122.322 119.600 -0.521 0.000 2.457 43 M HA 0.413 4.893 4.480 -0.000 0.000 0.300 43 M C -1.930 174.284 176.300 -0.142 0.000 1.141 43 M CA -0.485 54.623 55.300 -0.320 0.000 0.901 43 M CB 1.912 34.399 32.600 -0.188 0.000 1.687 43 M HN 0.246 nan 8.290 nan 0.000 0.449 44 D N 3.796 124.147 120.400 -0.083 0.000 2.330 44 D HA 0.438 5.078 4.640 -0.000 0.000 0.249 44 D C -1.206 175.056 176.300 -0.063 0.000 1.306 44 D CA 0.024 53.976 54.000 -0.080 0.000 0.956 44 D CB 1.796 42.540 40.800 -0.093 0.000 1.261 44 D HN 0.743 nan 8.370 nan 0.000 0.544 45 A N 1.811 124.621 122.820 -0.017 0.000 2.320 45 A HA 0.641 4.961 4.320 -0.000 0.000 0.287 45 A C -0.101 177.293 177.584 -0.318 0.000 1.181 45 A CA -0.193 51.781 52.037 -0.104 0.000 0.831 45 A CB 0.635 19.697 19.000 0.102 0.000 1.102 45 A HN 0.271 nan 8.150 nan 0.000 0.513 46 V N 1.677 121.332 119.914 -0.431 0.000 2.925 46 V HA 0.921 5.041 4.120 -0.000 0.000 0.311 46 V C 0.549 176.331 176.094 -0.520 0.000 1.104 46 V CA 0.304 62.317 62.300 -0.478 0.000 0.954 46 V CB 1.649 33.306 31.823 -0.276 0.000 1.022 46 V HN 1.784 nan 8.190 nan 0.000 0.427 47 G N 1.765 110.269 108.800 -0.494 0.000 2.367 47 G HA2 0.725 4.684 3.960 -0.000 0.000 0.272 47 G HA3 0.725 4.684 3.960 -0.000 0.000 0.272 47 G C -1.363 173.586 174.900 0.082 0.000 1.271 47 G CA 0.311 45.274 45.100 -0.228 0.000 0.893 47 G HN 1.512 nan 8.290 nan 0.000 0.485 48 A N -0.971 122.003 122.820 0.258 0.000 2.454 48 A HA 0.898 5.218 4.320 -0.000 0.000 0.302 48 A C -1.151 176.572 177.584 0.231 0.000 1.079 48 A CA -0.415 51.798 52.037 0.293 0.000 0.731 48 A CB 1.890 20.979 19.000 0.149 0.000 1.299 48 A HN 1.850 nan 8.150 nan 0.000 0.413 49 L N 1.102 122.346 121.223 0.036 0.000 2.333 49 L HA 0.937 5.276 4.340 -0.000 0.000 0.269 49 L C -0.517 176.371 176.870 0.030 0.000 1.010 49 L CA -0.591 54.213 54.840 -0.061 0.000 0.818 49 L CB 1.560 43.382 42.059 -0.396 0.000 1.306 49 L HN 0.892 nan 8.230 nan 0.000 0.430 50 R N 4.215 124.780 120.500 0.109 0.000 2.664 50 R HA 0.488 4.828 4.340 -0.000 0.000 0.266 50 R C -1.646 174.773 176.300 0.199 0.000 1.046 50 R CA -0.982 55.195 56.100 0.129 0.000 0.885 50 R CB 1.297 31.679 30.300 0.135 0.000 1.254 50 R HN 0.504 nan 8.270 nan 0.000 0.465 51 L N 0.697 122.030 121.223 0.183 0.000 2.448 51 L HA 0.487 4.826 4.340 -0.000 0.000 0.258 51 L C 0.478 177.507 176.870 0.265 0.000 1.104 51 L CA -0.736 54.280 54.840 0.294 0.000 0.800 51 L CB 1.576 43.788 42.059 0.255 0.000 1.241 51 L HN 0.649 nan 8.230 nan 0.000 0.472 52 S N -0.328 115.622 115.700 0.416 0.000 2.693 52 S HA 0.342 4.811 4.470 -0.000 0.000 0.276 52 S C -2.367 172.330 174.600 0.163 0.000 1.192 52 S CA -1.060 57.328 58.200 0.312 0.000 0.994 52 S CB 0.918 64.383 63.200 0.443 0.000 1.012 52 S HN 0.393 nan 8.310 nan 0.000 0.550 53 P HA 0.034 nan 4.420 nan 0.000 0.261 53 P C -0.802 176.472 177.300 -0.043 0.000 1.173 53 P CA 0.400 63.510 63.100 0.016 0.000 0.760 53 P CB 0.232 31.949 31.700 0.028 0.000 0.783 54 L N 4.236 125.372 121.223 -0.144 0.000 2.379 54 L HA 0.295 4.635 4.340 -0.000 0.000 0.269 54 L C 1.899 178.667 176.870 -0.169 0.000 1.084 54 L CA -0.516 54.162 54.840 -0.270 0.000 0.802 54 L CB 1.261 43.137 42.059 -0.305 0.000 1.175 54 L HN 0.456 nan 8.230 nan 0.000 0.448 55 R N 1.049 121.447 120.500 -0.170 0.000 2.119 55 R HA 0.033 4.373 4.340 -0.000 0.000 0.222 55 R C 1.004 177.236 176.300 -0.114 0.000 1.088 55 R CA 0.649 56.689 56.100 -0.100 0.000 0.984 55 R CB 0.152 30.413 30.300 -0.065 0.000 0.884 55 R HN 0.567 nan 8.270 nan 0.000 0.447 56 R N 0.042 120.428 120.500 -0.189 0.000 3.139 56 R HA 0.364 4.704 4.340 -0.000 0.000 0.218 56 R C 0.089 176.299 176.300 -0.149 0.000 1.637 56 R CA -0.299 55.692 56.100 -0.181 0.000 0.971 56 R CB 0.782 30.870 30.300 -0.352 0.000 2.211 56 R HN 0.122 nan 8.270 nan 0.000 0.535 57 G N 0.356 109.075 108.800 -0.135 0.000 2.535 57 G HA2 0.369 4.328 3.960 -0.000 0.000 0.303 57 G HA3 0.369 4.328 3.960 -0.000 0.000 0.303 57 G C -1.093 173.713 174.900 -0.157 0.000 1.237 57 G CA -0.646 44.396 45.100 -0.098 0.000 0.986 57 G HN 0.210 nan 8.290 nan 0.000 0.494 58 L N 0.098 121.248 121.223 -0.123 0.000 2.456 58 L HA 0.454 4.794 4.340 -0.000 0.000 0.272 58 L C 1.126 177.948 176.870 -0.081 0.000 1.189 58 L CA 0.981 55.760 54.840 -0.102 0.000 0.846 58 L CB 1.196 43.217 42.059 -0.063 0.000 1.111 58 L HN 0.694 nan 8.230 nan 0.000 0.475 59 A N 4.356 127.127 122.820 -0.081 0.000 1.703 59 A HA 0.475 4.794 4.320 -0.000 0.000 0.211 59 A C 0.277 177.848 177.584 -0.022 0.000 1.773 59 A CA 0.043 52.059 52.037 -0.035 0.000 1.186 59 A CB 0.269 19.236 19.000 -0.056 0.000 1.117 59 A HN 0.460 nan 8.150 nan 0.000 0.501 60 I N 0.755 121.292 120.570 -0.055 0.000 2.892 60 I HA 0.446 4.616 4.170 -0.000 0.000 0.306 60 I C -1.620 174.603 176.117 0.177 0.000 1.078 60 I CA -0.827 60.490 61.300 0.028 0.000 1.032 60 I CB 2.043 40.038 38.000 -0.008 0.000 1.229 60 I HN 0.100 nan 8.210 nan 0.000 0.435 61 D N 1.869 122.409 120.400 0.234 0.000 2.269 61 D HA 0.430 5.070 4.640 -0.000 0.000 0.244 61 D C -0.592 176.020 176.300 0.520 0.000 0.992 61 D CA -0.144 54.062 54.000 0.344 0.000 0.894 61 D CB 2.133 43.076 40.800 0.238 0.000 1.248 61 D HN 0.498 nan 8.370 nan 0.000 0.468 62 S N -0.356 115.443 115.700 0.165 0.000 2.616 62 S HA 0.628 5.097 4.470 -0.000 0.000 0.277 62 S C -0.092 174.368 174.600 -0.233 0.000 1.234 62 S CA -0.775 57.278 58.200 -0.246 0.000 1.028 62 S CB 1.046 63.819 63.200 -0.713 0.000 0.988 62 S HN 0.358 nan 8.310 nan 0.000 0.522 63 T N 0.980 115.147 114.554 -0.646 0.000 2.771 63 T HA 0.543 4.893 4.350 -0.000 0.000 0.281 63 T C -0.261 174.055 174.700 -0.641 0.000 0.982 63 T CA -0.727 60.748 62.100 -1.041 0.000 0.978 63 T CB 0.940 69.000 68.868 -1.347 0.000 0.930 63 T HN 0.464 nan 8.240 nan 0.000 0.447 64 V N 3.151 122.732 119.914 -0.556 0.000 2.472 64 V HA 0.437 4.557 4.120 -0.000 0.000 0.290 64 V C -0.259 175.592 176.094 -0.406 0.000 1.037 64 V CA -0.779 61.225 62.300 -0.494 0.000 0.908 64 V CB 1.536 33.036 31.823 -0.538 0.000 0.985 64 V HN 0.886 nan 8.190 nan 0.000 0.454 65 D N 4.315 124.524 120.400 -0.319 0.000 2.505 65 D HA 0.530 5.170 4.640 -0.000 0.000 0.249 65 D C -0.766 175.377 176.300 -0.261 0.000 1.082 65 D CA -0.181 53.625 54.000 -0.323 0.000 0.839 65 D CB 2.851 43.529 40.800 -0.202 0.000 1.317 65 D HN 0.354 nan 8.370 nan 0.000 0.497 66 I N 3.228 123.573 120.570 -0.374 0.000 2.464 66 I HA 0.220 4.390 4.170 -0.000 0.000 0.277 66 I C -0.626 175.307 176.117 -0.308 0.000 1.040 66 I CA -0.612 60.527 61.300 -0.269 0.000 1.153 66 I CB 0.428 38.216 38.000 -0.354 0.000 1.274 66 I HN 0.078 nan 8.210 nan 0.000 0.469 67 F N 3.197 123.099 119.950 -0.080 0.000 2.371 67 F HA 0.477 5.004 4.527 -0.000 0.000 0.329 67 F C 0.795 176.514 175.800 -0.134 0.000 1.107 67 F CA -0.617 57.302 58.000 -0.135 0.000 1.137 67 F CB 1.058 40.023 39.000 -0.059 0.000 1.214 67 F HN 0.188 nan 8.300 nan 0.000 0.536 68 T N 2.947 117.444 114.554 -0.096 0.000 3.008 68 T HA 0.463 4.813 4.350 -0.000 0.000 0.328 68 T C -0.854 173.686 174.700 -0.266 0.000 1.020 68 T CA -0.497 61.586 62.100 -0.028 0.000 1.043 68 T CB -0.060 68.884 68.868 0.128 0.000 1.010 68 T HN 0.167 nan 8.240 nan 0.000 0.466 69 F N 1.669 121.638 119.950 0.031 0.000 2.408 69 F HA 0.617 5.144 4.527 -0.000 0.000 0.325 69 F C -0.043 175.764 175.800 0.011 0.000 1.082 69 F CA -1.186 56.801 58.000 -0.021 0.000 1.032 69 F CB 0.959 39.938 39.000 -0.035 0.000 1.259 69 F HN 0.480 nan 8.300 nan 0.000 0.503 70 Y N 1.527 121.870 120.300 0.072 0.000 2.328 70 Y HA 0.644 5.194 4.550 -0.000 0.000 0.333 70 Y C -1.453 174.488 175.900 0.068 0.000 0.958 70 Y CA -1.495 56.594 58.100 -0.019 0.000 1.167 70 Y CB 1.145 39.577 38.460 -0.048 0.000 1.151 70 Y HN 0.277 nan 8.280 nan 0.000 0.470 71 V N 9.687 129.332 119.914 -0.449 0.000 2.305 71 V HA 0.365 4.485 4.120 -0.000 0.000 0.275 71 V C -2.364 173.401 176.094 -0.548 0.000 1.020 71 V CA -2.045 60.010 62.300 -0.408 0.000 0.811 71 V CB 1.179 33.020 31.823 0.030 0.000 1.031 71 V HN 0.702 nan 8.190 nan 0.000 0.439 72 P HA 0.155 nan 4.420 nan 0.000 0.268 72 P C 0.775 177.957 177.300 -0.197 0.000 1.205 72 P CA 0.200 63.055 63.100 -0.408 0.000 0.771 72 P CB 0.462 32.059 31.700 -0.171 0.000 0.858 73 H N 1.767 120.551 119.070 -0.476 0.000 2.422 73 H HA -0.121 4.435 4.556 -0.000 0.000 0.298 73 H C 1.827 176.823 175.328 -0.553 0.000 1.098 73 H CA 0.540 56.214 56.048 -0.622 0.000 1.315 73 H CB 0.185 29.167 29.762 -1.300 0.000 1.382 73 H HN 0.374 nan 8.280 nan 0.000 0.523 74 R N 0.439 120.656 120.500 -0.472 0.000 2.355 74 R HA -0.137 4.203 4.340 -0.000 0.000 0.219 74 R C 0.605 176.741 176.300 -0.273 0.000 1.107 74 R CA 1.041 56.977 56.100 -0.274 0.000 1.021 74 R CB -0.036 30.146 30.300 -0.197 0.000 0.852 74 R HN 0.591 nan 8.270 nan 0.000 0.475 75 H N -2.610 116.381 119.070 -0.132 0.000 2.648 75 H HA 0.088 4.644 4.556 -0.000 0.000 0.265 75 H C 1.501 176.744 175.328 -0.141 0.000 0.961 75 H CA 0.062 56.036 56.048 -0.123 0.000 1.185 75 H CB 0.868 30.542 29.762 -0.146 0.000 1.449 75 H HN -0.089 nan 8.280 nan 0.000 0.523 76 V N -0.719 119.150 119.914 -0.074 0.000 2.735 76 V HA -0.094 4.026 4.120 -0.000 0.000 0.234 76 V C 0.924 176.816 176.094 -0.336 0.000 1.121 76 V CA 0.906 63.054 62.300 -0.252 0.000 1.160 76 V CB -0.104 31.485 31.823 -0.392 0.000 0.908 76 V HN 0.324 nan 8.190 nan 0.000 0.495 77 Y N 1.538 121.802 120.300 -0.060 0.000 2.529 77 Y HA 0.410 4.960 4.550 -0.000 0.000 0.290 77 Y C 1.692 177.631 175.900 0.064 0.000 1.177 77 Y CA 0.017 58.123 58.100 0.010 0.000 1.305 77 Y CB -1.156 37.324 38.460 0.034 0.000 1.047 77 Y HN 0.307 nan 8.280 nan 0.000 0.522 78 G N 1.517 110.401 108.800 0.139 0.000 2.953 78 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.304 78 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.304 78 G C 0.502 175.499 174.900 0.162 0.000 0.243 78 G CA 0.740 45.914 45.100 0.124 0.000 1.218 78 G HN 0.421 nan 8.290 nan 0.000 0.250 79 E N 0.143 120.443 120.200 0.167 0.000 4.277 79 E HA -0.372 3.978 4.350 -0.000 0.000 0.189 79 E C 1.908 178.598 176.600 0.151 0.000 1.264 79 E CA 2.292 58.770 56.400 0.130 0.000 2.321 79 E CB -1.596 28.160 29.700 0.093 0.000 1.841 79 E HN 0.861 nan 8.360 nan 0.000 0.373 80 Q N -0.065 119.835 119.800 0.167 0.000 2.197 80 Q HA -0.207 4.132 4.340 -0.000 0.000 0.211 80 Q C 2.005 178.132 176.000 0.213 0.000 0.993 80 Q CA 2.525 58.435 55.803 0.179 0.000 0.883 80 Q CB -0.326 28.539 28.738 0.213 0.000 0.916 80 Q HN 0.632 nan 8.270 nan 0.000 0.418 81 W N 0.303 121.639 121.300 0.059 0.000 2.407 81 W HA -0.203 4.457 4.660 -0.000 0.000 0.305 81 W C 1.434 177.985 176.519 0.054 0.000 1.196 81 W CA 0.803 58.145 57.345 -0.005 0.000 1.311 81 W CB -0.182 29.271 29.460 -0.011 0.000 1.135 81 W HN 0.169 nan 8.180 nan 0.000 0.514 82 I N 1.903 122.511 120.570 0.063 0.000 2.068 82 I HA -0.385 3.784 4.170 -0.000 0.000 0.238 82 I C 2.523 178.569 176.117 -0.117 0.000 1.046 82 I CA 2.482 63.749 61.300 -0.055 0.000 1.306 82 I CB -1.512 36.507 38.000 0.032 0.000 1.023 82 I HN -0.112 nan 8.210 nan 0.000 0.399 83 K N -0.003 120.375 120.400 -0.036 0.000 2.034 83 K HA -0.286 4.033 4.320 -0.000 0.000 0.214 83 K C 2.223 178.773 176.600 -0.083 0.000 1.051 83 K CA 2.091 58.352 56.287 -0.042 0.000 0.931 83 K CB -0.585 31.917 32.500 0.003 0.000 0.715 83 K HN 0.223 nan 8.250 nan 0.000 0.446 84 F N 0.803 120.589 119.950 -0.275 0.000 2.015 84 F HA -0.355 4.171 4.527 -0.000 0.000 0.297 84 F C 2.035 177.552 175.800 -0.472 0.000 1.141 84 F CA 2.057 59.836 58.000 -0.367 0.000 1.192 84 F CB -0.254 38.474 39.000 -0.452 0.000 0.957 84 F HN 0.051 nan 8.300 nan 0.000 0.491 85 M N 0.348 119.747 119.600 -0.335 0.000 2.260 85 M HA -0.238 4.242 4.480 -0.000 0.000 0.261 85 M C 2.033 178.166 176.300 -0.277 0.000 1.066 85 M CA 1.594 56.649 55.300 -0.408 0.000 1.082 85 M CB -1.252 30.992 32.600 -0.594 0.000 1.388 85 M HN 0.298 nan 8.290 nan 0.000 0.419 86 K N -0.275 119.987 120.400 -0.231 0.000 2.137 86 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 86 K C 1.292 177.797 176.600 -0.158 0.000 1.052 86 K CA 0.890 57.084 56.287 -0.154 0.000 0.961 86 K CB 0.206 32.639 32.500 -0.111 0.000 0.741 86 K HN 0.191 nan 8.250 nan 0.000 0.452 87 D N -0.172 120.106 120.400 -0.203 0.000 2.289 87 D HA 0.031 4.671 4.640 -0.000 0.000 0.207 87 D C 1.095 177.245 176.300 -0.249 0.000 0.966 87 D CA 0.895 54.775 54.000 -0.200 0.000 0.868 87 D CB 0.019 40.701 40.800 -0.196 0.000 0.943 87 D HN 0.343 nan 8.370 nan 0.000 0.514 88 G N 0.927 109.516 108.800 -0.352 0.000 2.581 88 G HA2 -0.400 3.559 3.960 -0.000 0.000 0.291 88 G HA3 -0.400 3.559 3.960 -0.000 0.000 0.291 88 G C 1.381 176.077 174.900 -0.340 0.000 1.277 88 G CA 1.267 46.157 45.100 -0.350 0.000 0.959 88 G HN 0.303 nan 8.290 nan 0.000 0.554 89 V N -0.377 119.403 119.914 -0.223 0.000 2.549 89 V HA -0.325 3.795 4.120 -0.000 0.000 0.268 89 V C 2.202 178.194 176.094 -0.170 0.000 1.138 89 V CA 3.026 65.224 62.300 -0.170 0.000 1.133 89 V CB -0.610 31.148 31.823 -0.107 0.000 0.704 89 V HN 0.663 nan 8.190 nan 0.000 0.474 90 N N -0.516 118.071 118.700 -0.188 0.000 2.322 90 N HA 0.328 5.068 4.740 -0.000 0.000 0.181 90 N C 0.798 176.209 175.510 -0.165 0.000 1.088 90 N CA 0.731 53.693 53.050 -0.146 0.000 0.885 90 N CB 0.207 38.626 38.487 -0.115 0.000 1.013 90 N HN 0.611 nan 8.380 nan 0.000 0.472 91 A N 0.723 123.385 122.820 -0.263 0.000 2.425 91 A HA 0.308 4.628 4.320 -0.000 0.000 0.242 91 A C 0.644 178.135 177.584 -0.154 0.000 1.077 91 A CA -0.165 51.723 52.037 -0.248 0.000 0.781 91 A CB -0.147 18.566 19.000 -0.478 0.000 1.020 91 A HN 0.283 nan 8.150 nan 0.000 0.494 92 T N 1.103 115.633 114.554 -0.040 0.000 2.851 92 T HA 0.494 4.844 4.350 -0.000 0.000 0.298 92 T C -2.192 172.582 174.700 0.123 0.000 0.977 92 T CA -1.420 60.698 62.100 0.029 0.000 1.126 92 T CB 0.176 69.070 68.868 0.043 0.000 0.916 92 T HN 0.524 nan 8.240 nan 0.000 0.529 93 P HA -0.011 nan 4.420 nan 0.000 0.267 93 P C 0.120 177.523 177.300 0.172 0.000 1.175 93 P CA -0.144 63.067 63.100 0.185 0.000 0.763 93 P CB 0.394 32.157 31.700 0.104 0.000 0.795 94 L N 4.262 125.550 121.223 0.108 0.000 2.416 94 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 94 L C -1.140 175.772 176.870 0.070 0.000 1.161 94 L CA -1.553 53.245 54.840 -0.070 0.000 0.845 94 L CB -0.190 41.538 42.059 -0.551 0.000 1.119 94 L HN 0.342 nan 8.230 nan 0.000 0.464 95 P HA 0.050 nan 4.420 nan 0.000 0.271 95 P C -0.301 177.077 177.300 0.130 0.000 1.238 95 P CA -0.136 63.051 63.100 0.145 0.000 0.794 95 P CB 0.693 32.490 31.700 0.161 0.000 0.959 96 T N -2.441 112.153 114.554 0.068 0.000 2.807 96 T HA 0.625 4.975 4.350 -0.000 0.000 0.277 96 T C -0.778 173.927 174.700 0.008 0.000 1.006 96 T CA -0.728 61.389 62.100 0.028 0.000 1.006 96 T CB 1.305 70.174 68.868 0.003 0.000 1.274 96 T HN 0.233 nan 8.240 nan 0.000 0.569 97 V N 1.640 121.535 119.914 -0.031 0.000 2.971 97 V HA 0.519 4.639 4.120 -0.000 0.000 0.309 97 V C -1.029 175.001 176.094 -0.106 0.000 1.130 97 V CA -1.102 61.162 62.300 -0.059 0.000 0.964 97 V CB 2.388 34.177 31.823 -0.056 0.000 1.029 97 V HN 1.060 nan 8.190 nan 0.000 0.427 98 N N 2.038 120.667 118.700 -0.119 0.000 2.492 98 N HA 0.578 5.317 4.740 -0.000 0.000 0.289 98 N C -0.813 174.593 175.510 -0.174 0.000 1.133 98 N CA -0.464 52.510 53.050 -0.126 0.000 0.961 98 N CB 1.910 40.337 38.487 -0.100 0.000 1.186 98 N HN 0.705 nan 8.380 nan 0.000 0.493 99 T N -2.929 111.535 114.554 -0.149 0.000 2.861 99 T HA 0.253 4.603 4.350 -0.000 0.000 0.287 99 T C 0.400 174.992 174.700 -0.180 0.000 1.003 99 T CA -0.960 61.051 62.100 -0.149 0.000 0.977 99 T CB 1.318 70.128 68.868 -0.097 0.000 0.996 99 T HN 0.537 nan 8.240 nan 0.000 0.448 100 T N 0.368 114.764 114.554 -0.264 0.000 2.946 100 T HA 0.252 4.602 4.350 -0.000 0.000 0.312 100 T C 1.237 175.672 174.700 -0.441 0.000 1.066 100 T CA -0.040 61.780 62.100 -0.467 0.000 1.138 100 T CB -0.023 68.363 68.868 -0.803 0.000 1.014 100 T HN 1.043 nan 8.240 nan 0.000 0.544 101 G N 3.529 112.085 108.800 -0.406 0.000 3.090 101 G HA2 0.351 4.311 3.960 -0.000 0.000 0.259 101 G HA3 0.351 4.311 3.960 -0.000 0.000 0.259 101 G C -0.831 174.146 174.900 0.127 0.000 0.797 101 G CA -0.348 44.667 45.100 -0.143 0.000 2.032 101 G HN 0.688 nan 8.290 nan 0.000 0.614 102 Y N 0.506 120.742 120.300 -0.106 0.000 2.373 102 Y HA 0.312 4.861 4.550 -0.000 0.000 0.336 102 Y C 1.187 177.127 175.900 0.067 0.000 0.979 102 Y CA -2.461 55.634 58.100 -0.008 0.000 1.080 102 Y CB 1.190 39.695 38.460 0.075 0.000 1.190 102 Y HN 0.010 nan 8.280 nan 0.000 0.446 103 I N 1.422 122.108 120.570 0.193 0.000 2.253 103 I HA -0.324 3.846 4.170 -0.000 0.000 0.234 103 I C 0.889 177.088 176.117 0.137 0.000 0.978 103 I CA 2.085 63.456 61.300 0.118 0.000 1.271 103 I CB -0.636 37.406 38.000 0.069 0.000 0.978 103 I HN 0.645 nan 8.210 nan 0.000 0.394 104 D N -0.201 120.285 120.400 0.144 0.000 2.483 104 D HA 0.162 4.801 4.640 -0.000 0.000 0.220 104 D C 0.373 176.745 176.300 0.121 0.000 1.173 104 D CA -0.001 54.062 54.000 0.104 0.000 0.964 104 D CB 0.342 41.171 40.800 0.048 0.000 1.046 104 D HN 0.496 nan 8.370 nan 0.000 0.517 105 H N 0.459 119.571 119.070 0.069 0.000 3.723 105 H HA 0.311 4.867 4.556 -0.000 0.000 0.254 105 H C 0.658 176.043 175.328 0.094 0.000 1.097 105 H CA 0.497 56.571 56.048 0.043 0.000 1.170 105 H CB 0.952 30.729 29.762 0.025 0.000 1.378 105 H HN 0.435 nan 8.280 nan 0.000 0.834 106 A N 0.269 123.205 122.820 0.194 0.000 2.538 106 A HA 0.629 4.948 4.320 -0.000 0.000 0.269 106 A C 1.879 179.508 177.584 0.075 0.000 1.231 106 A CA 0.597 52.711 52.037 0.129 0.000 0.948 106 A CB -0.182 18.831 19.000 0.022 0.000 1.110 106 A HN 0.330 nan 8.150 nan 0.000 0.529 107 A N 0.432 123.346 122.820 0.156 0.000 1.978 107 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 107 A C 1.782 179.458 177.584 0.153 0.000 1.170 107 A CA 1.597 53.708 52.037 0.123 0.000 0.636 107 A CB -1.033 18.023 19.000 0.094 0.000 0.810 107 A HN 1.123 nan 8.150 nan 0.000 0.448 108 F N -1.535 118.362 119.950 -0.089 0.000 2.699 108 F HA 0.257 4.784 4.527 -0.000 0.000 0.298 108 F C 0.898 176.622 175.800 -0.126 0.000 1.154 108 F CA 0.198 58.115 58.000 -0.138 0.000 1.457 108 F CB -0.196 38.620 39.000 -0.308 0.000 1.106 108 F HN 0.042 nan 8.300 nan 0.000 0.585 109 L N 1.116 122.053 121.223 -0.477 0.000 2.872 109 L HA 0.470 4.810 4.340 -0.000 0.000 0.245 109 L C 1.276 178.103 176.870 -0.073 0.000 1.211 109 L CA 0.047 54.679 54.840 -0.347 0.000 1.013 109 L CB -0.203 41.564 42.059 -0.486 0.000 1.326 109 L HN 0.344 nan 8.230 nan 0.000 0.525 110 G N 1.671 110.467 108.800 -0.006 0.000 2.356 110 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.296 110 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.296 110 G C 0.116 175.033 174.900 0.029 0.000 1.022 110 G CA 0.732 45.864 45.100 0.052 0.000 0.961 110 G HN 0.454 nan 8.290 nan 0.000 0.510 111 T N -2.042 112.517 114.554 0.008 0.000 2.956 111 T HA 0.624 4.974 4.350 -0.000 0.000 0.312 111 T C -0.006 174.706 174.700 0.020 0.000 1.151 111 T CA -0.982 61.122 62.100 0.007 0.000 1.024 111 T CB 1.963 70.818 68.868 -0.022 0.000 1.140 111 T HN 0.498 nan 8.240 nan 0.000 0.473 112 I N 2.575 123.162 120.570 0.030 0.000 2.471 112 I HA 0.165 4.335 4.170 -0.000 0.000 0.286 112 I C 0.762 176.897 176.117 0.029 0.000 1.079 112 I CA -0.669 60.654 61.300 0.039 0.000 1.398 112 I CB 0.271 38.295 38.000 0.041 0.000 1.403 112 I HN 0.614 nan 8.210 nan 0.000 0.530 113 N N 8.957 127.682 118.700 0.041 0.000 2.315 113 N HA 0.030 4.770 4.740 -0.000 0.000 0.270 113 N C -2.231 173.290 175.510 0.018 0.000 1.329 113 N CA -0.916 52.151 53.050 0.028 0.000 0.860 113 N CB 0.225 38.742 38.487 0.051 0.000 1.095 113 N HN 0.282 nan 8.380 nan 0.000 0.487 114 P HA 0.031 nan 4.420 nan 0.000 0.269 114 P C 0.313 177.614 177.300 0.001 0.000 1.217 114 P CA -0.222 62.878 63.100 0.001 0.000 0.783 114 P CB 0.665 32.360 31.700 -0.009 0.000 0.898 115 D N -0.133 120.270 120.400 0.004 0.000 2.311 115 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 115 D C 1.519 177.816 176.300 -0.005 0.000 0.972 115 D CA 1.584 55.586 54.000 0.004 0.000 0.887 115 D CB -0.230 40.573 40.800 0.005 0.000 0.915 115 D HN 0.507 nan 8.370 nan 0.000 0.497 116 T N -3.204 111.344 114.554 -0.011 0.000 3.060 116 T HA 0.008 4.358 4.350 -0.000 0.000 0.249 116 T C 0.555 175.236 174.700 -0.032 0.000 1.079 116 T CA -0.192 61.897 62.100 -0.018 0.000 1.013 116 T CB 0.081 68.940 68.868 -0.016 0.000 0.975 116 T HN 0.034 nan 8.240 nan 0.000 0.518 117 N N 1.452 120.131 118.700 -0.035 0.000 2.758 117 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 117 N C -0.915 174.558 175.510 -0.063 0.000 1.076 117 N CA 0.593 53.610 53.050 -0.055 0.000 0.696 117 N CB -1.060 37.383 38.487 -0.074 0.000 0.979 117 N HN 0.578 nan 8.380 nan 0.000 0.550 118 K N 0.701 121.070 120.400 -0.051 0.000 2.345 118 K HA 0.634 4.954 4.320 -0.000 0.000 0.255 118 K C -0.200 176.364 176.600 -0.061 0.000 0.934 118 K CA -0.454 55.801 56.287 -0.052 0.000 0.801 118 K CB 1.940 34.421 32.500 -0.033 0.000 1.137 118 K HN 0.095 nan 8.250 nan 0.000 0.424 119 I N 4.139 124.662 120.570 -0.079 0.000 2.534 119 I HA 0.240 4.410 4.170 -0.000 0.000 0.288 119 I C -2.410 173.641 176.117 -0.109 0.000 1.077 119 I CA -2.611 58.629 61.300 -0.099 0.000 1.051 119 I CB 2.534 40.459 38.000 -0.125 0.000 1.234 119 I HN 0.273 nan 8.210 nan 0.000 0.425 120 P HA 0.018 nan 4.420 nan 0.000 0.262 120 P C 0.519 177.681 177.300 -0.231 0.000 1.199 120 P CA 0.004 62.982 63.100 -0.202 0.000 0.763 120 P CB 0.731 32.213 31.700 -0.364 0.000 0.790 121 K N 5.051 125.422 120.400 -0.048 0.000 2.081 121 K HA -0.328 3.992 4.320 -0.000 0.000 0.222 121 K C 1.973 178.484 176.600 -0.147 0.000 1.055 121 K CA 2.373 58.611 56.287 -0.081 0.000 0.954 121 K CB -0.626 31.762 32.500 -0.186 0.000 0.732 121 K HN 0.660 nan 8.250 nan 0.000 0.458 122 H N 0.048 119.033 119.070 -0.142 0.000 2.292 122 H HA -0.228 4.328 4.556 -0.000 0.000 0.292 122 H C 2.254 177.649 175.328 0.111 0.000 1.100 122 H CA 1.780 57.767 56.048 -0.102 0.000 1.238 122 H CB -0.934 28.808 29.762 -0.033 0.000 1.355 122 H HN 0.340 nan 8.280 nan 0.000 0.484 123 L N 0.176 121.384 121.223 -0.026 0.000 2.197 123 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 123 L C 2.494 179.482 176.870 0.197 0.000 1.095 123 L CA 1.640 56.608 54.840 0.213 0.000 0.764 123 L CB -0.587 41.463 42.059 -0.015 0.000 0.897 123 L HN 0.244 nan 8.230 nan 0.000 0.436 124 F N -1.416 118.478 119.950 -0.094 0.000 2.289 124 F HA 0.002 4.529 4.527 -0.000 0.000 0.280 124 F C 2.462 178.207 175.800 -0.091 0.000 1.045 124 F CA 0.915 58.829 58.000 -0.143 0.000 1.236 124 F CB -0.675 38.261 39.000 -0.105 0.000 1.116 124 F HN -0.074 nan 8.300 nan 0.000 0.550 125 Q N 1.066 120.728 119.800 -0.230 0.000 2.118 125 Q HA -0.186 4.154 4.340 -0.000 0.000 0.211 125 Q C 2.398 178.207 176.000 -0.319 0.000 0.998 125 Q CA 1.884 57.477 55.803 -0.351 0.000 0.872 125 Q CB -1.462 27.144 28.738 -0.221 0.000 0.925 125 Q HN 0.620 nan 8.270 nan 0.000 0.414 126 G N -0.213 108.482 108.800 -0.175 0.000 2.631 126 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.219 126 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.219 126 G C 1.360 175.878 174.900 -0.636 0.000 1.214 126 G CA 1.294 46.255 45.100 -0.232 0.000 0.785 126 G HN 0.498 nan 8.290 nan 0.000 0.596 127 Y N 1.166 120.883 120.300 -0.972 0.000 2.002 127 Y HA -0.254 4.296 4.550 -0.000 0.000 0.268 127 Y C 2.824 178.332 175.900 -0.653 0.000 1.177 127 Y CA 2.201 59.756 58.100 -0.908 0.000 1.111 127 Y CB -0.494 37.526 38.460 -0.733 0.000 0.952 127 Y HN 0.150 nan 8.280 nan 0.000 0.491 128 L N 0.277 121.306 121.223 -0.322 0.000 2.051 128 L HA -0.371 3.968 4.340 -0.000 0.000 0.214 128 L C 2.304 179.027 176.870 -0.246 0.000 1.076 128 L CA 1.717 56.405 54.840 -0.253 0.000 0.758 128 L CB -0.770 41.067 42.059 -0.370 0.000 0.890 128 L HN 0.418 nan 8.230 nan 0.000 0.433 129 N N 0.208 118.719 118.700 -0.315 0.000 2.084 129 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 129 N C 1.908 177.217 175.510 -0.334 0.000 1.030 129 N CA 1.520 54.403 53.050 -0.279 0.000 0.849 129 N CB -0.266 38.057 38.487 -0.273 0.000 1.012 129 N HN 0.344 nan 8.380 nan 0.000 0.423 130 I N 0.271 120.538 120.570 -0.505 0.000 2.151 130 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 130 I C 2.331 178.178 176.117 -0.451 0.000 1.080 130 I CA 1.342 62.257 61.300 -0.641 0.000 1.339 130 I CB -0.471 36.917 38.000 -1.019 0.000 1.039 130 I HN 0.100 nan 8.210 nan 0.000 0.409 131 Y N 2.239 122.153 120.300 -0.643 0.000 2.097 131 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 131 Y C 2.418 178.216 175.900 -0.169 0.000 1.152 131 Y CA 1.787 59.631 58.100 -0.427 0.000 1.136 131 Y CB -0.388 37.808 38.460 -0.440 0.000 0.975 131 Y HN 0.160 nan 8.280 nan 0.000 0.498 132 N N 0.381 119.021 118.700 -0.101 0.000 2.519 132 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 132 N C 0.822 176.174 175.510 -0.262 0.000 1.062 132 N CA 0.977 53.944 53.050 -0.139 0.000 0.910 132 N CB -0.220 38.231 38.487 -0.061 0.000 0.958 132 N HN 0.515 nan 8.380 nan 0.000 0.445 133 N N -1.214 117.306 118.700 -0.300 0.000 2.227 133 N HA 0.087 4.827 4.740 -0.000 0.000 0.196 133 N C 0.177 175.295 175.510 -0.652 0.000 1.142 133 N CA 0.238 53.028 53.050 -0.432 0.000 0.887 133 N CB 0.661 38.888 38.487 -0.433 0.000 1.022 133 N HN 0.247 nan 8.380 nan 0.000 0.500 134 Y N -2.299 117.801 120.300 -0.333 0.000 2.438 134 Y HA 0.268 4.818 4.550 -0.000 0.000 0.274 134 Y C 0.789 176.286 175.900 -0.672 0.000 1.085 134 Y CA -0.243 57.610 58.100 -0.412 0.000 1.199 134 Y CB 0.398 38.629 38.460 -0.381 0.000 1.317 134 Y HN -0.139 nan 8.280 nan 0.000 0.545 135 F N 0.547 120.244 119.950 -0.422 0.000 2.637 135 F HA 0.188 4.715 4.527 -0.000 0.000 0.284 135 F C 1.190 176.644 175.800 -0.577 0.000 1.105 135 F CA -0.144 57.567 58.000 -0.481 0.000 1.356 135 F CB 0.266 38.947 39.000 -0.532 0.000 1.096 135 F HN -0.343 nan 8.300 nan 0.000 0.616 136 K N 2.173 122.181 120.400 -0.655 0.000 2.237 136 K HA 0.496 4.816 4.320 -0.000 0.000 0.270 136 K C -0.127 176.191 176.600 -0.469 0.000 1.015 136 K CA -0.263 55.696 56.287 -0.546 0.000 0.949 136 K CB 1.261 33.450 32.500 -0.517 0.000 0.976 136 K HN 0.013 nan 8.250 nan 0.000 0.472 137 A N 4.687 127.175 122.820 -0.555 0.000 2.546 137 A HA 0.149 4.469 4.320 -0.000 0.000 0.243 137 A C -1.619 175.538 177.584 -0.712 0.000 1.063 137 A CA -1.178 50.342 52.037 -0.862 0.000 0.757 137 A CB -0.137 17.854 19.000 -1.682 0.000 0.991 137 A HN 0.720 nan 8.150 nan 0.000 0.503 138 P HA -0.115 nan 4.420 nan 0.000 0.225 138 P C 1.017 178.222 177.300 -0.158 0.000 1.148 138 P CA 1.383 64.314 63.100 -0.281 0.000 0.779 138 P CB -0.110 31.473 31.700 -0.195 0.000 0.780 139 W N -1.211 120.034 121.300 -0.092 0.000 2.518 139 W HA 0.235 4.895 4.660 -0.000 0.000 0.273 139 W C 0.850 177.346 176.519 -0.038 0.000 1.247 139 W CA -0.237 57.067 57.345 -0.068 0.000 1.288 139 W CB -1.711 27.712 29.460 -0.063 0.000 1.107 139 W HN -0.266 nan 8.180 nan 0.000 0.586 140 M N 3.064 122.439 119.600 -0.374 0.000 2.184 140 M HA 0.132 4.611 4.480 -0.000 0.000 0.296 140 M C -1.747 174.523 176.300 -0.049 0.000 1.165 140 M CA -1.252 53.954 55.300 -0.157 0.000 1.175 140 M CB 0.045 32.469 32.600 -0.293 0.000 1.392 140 M HN -0.284 nan 8.290 nan 0.000 0.457 141 P HA 0.203 nan 4.420 nan 0.000 0.292 141 P C -1.390 175.917 177.300 0.012 0.000 1.283 141 P CA -0.547 62.562 63.100 0.014 0.000 0.835 141 P CB 0.653 32.373 31.700 0.034 0.000 1.017 142 D N 1.539 121.942 120.400 0.005 0.000 2.563 142 D HA -0.058 4.582 4.640 -0.000 0.000 0.229 142 D C 0.536 176.865 176.300 0.049 0.000 1.159 142 D CA 0.852 54.862 54.000 0.017 0.000 0.869 142 D CB 0.233 41.033 40.800 -0.000 0.000 1.203 142 D HN 0.185 nan 8.370 nan 0.000 0.478 143 R N 0.743 121.300 120.500 0.096 0.000 2.204 143 R HA 0.336 4.676 4.340 -0.000 0.000 0.341 143 R C -0.811 175.526 176.300 0.063 0.000 1.035 143 R CA -0.458 55.699 56.100 0.094 0.000 0.887 143 R CB 0.200 30.627 30.300 0.212 0.000 1.114 143 R HN 0.317 nan 8.270 nan 0.000 0.473 144 T N 2.283 116.857 114.554 0.033 0.000 3.250 144 T HA 0.394 4.744 4.350 -0.000 0.000 0.391 144 T C -0.440 174.291 174.700 0.051 0.000 1.502 144 T CA -0.985 61.135 62.100 0.032 0.000 1.320 144 T CB 0.437 69.317 68.868 0.019 0.000 1.102 144 T HN 0.418 nan 8.240 nan 0.000 0.610 145 E N 1.362 121.625 120.200 0.105 0.000 2.254 145 E HA 0.721 5.070 4.350 -0.000 0.000 0.261 145 E C 0.786 177.521 176.600 0.224 0.000 1.051 145 E CA -1.010 55.489 56.400 0.164 0.000 0.902 145 E CB 1.527 31.390 29.700 0.271 0.000 1.168 145 E HN 0.448 nan 8.360 nan 0.000 0.423 146 A N 1.604 124.538 122.820 0.190 0.000 1.982 146 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 146 A C 0.521 178.244 177.584 0.232 0.000 1.457 146 A CA 0.330 52.467 52.037 0.166 0.000 0.654 146 A CB -0.113 18.927 19.000 0.066 0.000 1.150 146 A HN 0.650 nan 8.150 nan 0.000 0.509 147 N N -0.281 118.437 118.700 0.029 0.000 2.272 147 N HA 0.318 5.058 4.740 -0.000 0.000 0.305 147 N C -2.640 172.651 175.510 -0.364 0.000 1.103 147 N CA -1.727 51.187 53.050 -0.227 0.000 0.791 147 N CB 1.397 39.786 38.487 -0.163 0.000 1.356 147 N HN -0.129 nan 8.380 nan 0.000 0.486 148 P HA -0.271 nan 4.420 nan 0.000 0.222 148 P C 0.815 177.988 177.300 -0.212 0.000 1.154 148 P CA 1.564 64.403 63.100 -0.434 0.000 0.874 148 P CB 0.160 31.658 31.700 -0.336 0.000 0.787 149 N N 0.280 118.860 118.700 -0.200 0.000 2.161 149 N HA -0.242 4.498 4.740 -0.000 0.000 0.199 149 N C 1.568 176.996 175.510 -0.137 0.000 0.990 149 N CA 1.935 54.886 53.050 -0.165 0.000 0.902 149 N CB -1.134 37.270 38.487 -0.138 0.000 1.074 149 N HN 0.396 nan 8.380 nan 0.000 0.556 150 E N 0.161 120.296 120.200 -0.109 0.000 2.209 150 E HA -0.056 4.293 4.350 -0.000 0.000 0.196 150 E C 0.203 176.737 176.600 -0.110 0.000 0.993 150 E CA 0.313 56.661 56.400 -0.086 0.000 0.819 150 E CB -0.064 29.609 29.700 -0.044 0.000 0.745 150 E HN 0.372 nan 8.360 nan 0.000 0.477 151 L N 2.722 123.864 121.223 -0.135 0.000 2.426 151 L HA 0.064 4.404 4.340 -0.000 0.000 0.271 151 L C 0.518 177.293 176.870 -0.158 0.000 1.169 151 L CA -0.681 54.039 54.840 -0.200 0.000 0.836 151 L CB 0.076 41.960 42.059 -0.292 0.000 1.112 151 L HN 0.160 nan 8.230 nan 0.000 0.465 152 N N 2.652 121.245 118.700 -0.178 0.000 2.530 152 N HA 0.060 4.800 4.740 -0.000 0.000 0.277 152 N C 0.333 175.752 175.510 -0.152 0.000 1.168 152 N CA -0.576 52.404 53.050 -0.117 0.000 0.979 152 N CB 1.105 39.524 38.487 -0.113 0.000 1.141 152 N HN 0.706 nan 8.380 nan 0.000 0.459 153 Q N 1.237 120.996 119.800 -0.069 0.000 1.992 153 Q HA -0.330 4.010 4.340 -0.000 0.000 0.216 153 Q C 0.538 176.263 176.000 -0.457 0.000 1.047 153 Q CA 2.240 57.886 55.803 -0.261 0.000 0.899 153 Q CB -0.633 28.035 28.738 -0.117 0.000 1.021 153 Q HN 0.608 nan 8.270 nan 0.000 0.421 154 D N 0.752 120.946 120.400 -0.343 0.000 2.248 154 D HA -0.213 4.426 4.640 -0.000 0.000 0.189 154 D C 1.640 177.714 176.300 -0.377 0.000 1.011 154 D CA 1.933 55.715 54.000 -0.363 0.000 0.868 154 D CB -0.572 40.168 40.800 -0.099 0.000 0.931 154 D HN 0.307 nan 8.370 nan 0.000 0.449 155 D N -0.769 119.433 120.400 -0.331 0.000 2.097 155 D HA -0.026 4.614 4.640 -0.000 0.000 0.195 155 D C 1.810 177.839 176.300 -0.452 0.000 0.989 155 D CA 1.587 55.378 54.000 -0.349 0.000 0.827 155 D CB -0.284 40.239 40.800 -0.462 0.000 0.966 155 D HN 0.233 nan 8.370 nan 0.000 0.456 156 A N -0.249 122.245 122.820 -0.544 0.000 2.169 156 A HA 0.041 4.360 4.320 -0.000 0.000 0.212 156 A C 1.935 179.279 177.584 -0.401 0.000 1.153 156 A CA 0.454 52.111 52.037 -0.633 0.000 0.756 156 A CB -0.008 18.746 19.000 -0.410 0.000 0.813 156 A HN 0.083 nan 8.150 nan 0.000 0.471 157 R N -1.797 118.370 120.500 -0.555 0.000 2.175 157 R HA 0.314 4.653 4.340 -0.000 0.000 0.202 157 R C -0.072 176.120 176.300 -0.180 0.000 1.018 157 R CA 0.264 56.043 56.100 -0.535 0.000 1.029 157 R CB 0.129 29.860 30.300 -0.948 0.000 0.959 157 R HN 0.523 nan 8.270 nan 0.000 0.480 158 F N -0.391 119.486 119.950 -0.122 0.000 2.629 158 F HA 0.515 5.042 4.527 -0.000 0.000 0.386 158 F C 1.362 177.140 175.800 -0.037 0.000 1.135 158 F CA -1.630 56.319 58.000 -0.084 0.000 1.116 158 F CB 0.365 39.276 39.000 -0.147 0.000 1.426 158 F HN -0.085 nan 8.300 nan 0.000 0.501 159 G N -0.259 108.682 108.800 0.234 0.000 2.588 159 G HA2 0.301 4.261 3.960 -0.000 0.000 0.281 159 G HA3 0.301 4.261 3.960 -0.000 0.000 0.281 159 G C -0.337 174.699 174.900 0.227 0.000 1.236 159 G CA -0.378 44.855 45.100 0.222 0.000 0.969 159 G HN 0.252 nan 8.290 nan 0.000 0.504 160 F N 0.016 119.951 119.950 -0.025 0.000 1.925 160 F HA 0.262 4.788 4.527 -0.000 0.000 0.198 160 F C 1.633 177.386 175.800 -0.078 0.000 0.859 160 F CA 0.324 58.218 58.000 -0.177 0.000 1.162 160 F CB -0.055 38.697 39.000 -0.414 0.000 2.098 160 F HN 0.136 nan 8.300 nan 0.000 0.572 161 R N -0.672 119.944 120.500 0.193 0.000 2.533 161 R HA 0.440 4.780 4.340 -0.000 0.000 0.288 161 R C -1.502 174.952 176.300 0.258 0.000 1.039 161 R CA -0.515 55.678 56.100 0.155 0.000 0.909 161 R CB 1.415 31.750 30.300 0.058 0.000 1.195 161 R HN 0.415 nan 8.270 nan 0.000 0.438 162 C N 0.711 120.127 119.300 0.194 0.000 2.423 162 C HA 0.662 5.122 4.460 -0.000 0.000 0.378 162 C C 1.136 176.158 174.990 0.053 0.000 1.244 162 C CA -0.813 58.307 59.018 0.171 0.000 1.978 162 C CB 0.792 28.672 27.740 0.234 0.000 2.252 162 C HN 0.880 nan 8.230 nan 0.000 0.526 163 C N -0.528 118.774 119.300 0.004 0.000 2.403 163 C HA 0.436 4.896 4.460 -0.000 0.000 0.361 163 C C 0.522 175.487 174.990 -0.042 0.000 1.274 163 C CA -0.587 58.403 59.018 -0.046 0.000 2.433 163 C CB -0.992 26.709 27.740 -0.065 0.000 2.323 163 C HN 0.879 nan 8.230 nan 0.000 0.614 164 H N -0.448 118.640 119.070 0.031 0.000 2.745 164 H HA 0.291 4.847 4.556 -0.000 0.000 0.373 164 H C 0.167 175.485 175.328 -0.017 0.000 1.226 164 H CA -0.239 55.824 56.048 0.026 0.000 1.435 164 H CB 0.324 30.062 29.762 -0.039 0.000 1.461 164 H HN 0.432 nan 8.280 nan 0.000 0.616 165 L N 1.796 123.132 121.223 0.188 0.000 2.485 165 L HA -0.007 4.332 4.340 -0.000 0.000 0.275 165 L C 0.498 177.381 176.870 0.022 0.000 1.207 165 L CA -0.308 54.586 54.840 0.090 0.000 0.855 165 L CB 0.038 42.171 42.059 0.123 0.000 1.114 165 L HN 0.501 nan 8.230 nan 0.000 0.485 166 K N 2.901 123.301 120.400 0.001 0.000 2.511 166 K HA -0.065 4.254 4.320 -0.000 0.000 0.277 166 K C -0.222 176.335 176.600 -0.073 0.000 1.025 166 K CA 0.756 57.018 56.287 -0.042 0.000 1.112 166 K CB -0.172 32.318 32.500 -0.016 0.000 0.859 166 K HN 0.520 nan 8.250 nan 0.000 0.485 167 N N 2.434 121.012 118.700 -0.204 0.000 2.504 167 N HA 0.105 4.845 4.740 -0.000 0.000 0.268 167 N C 0.178 175.380 175.510 -0.513 0.000 1.184 167 N CA -0.659 52.199 53.050 -0.321 0.000 0.875 167 N CB 0.740 39.008 38.487 -0.365 0.000 1.630 167 N HN 0.506 nan 8.380 nan 0.000 0.486 168 I N 1.565 121.673 120.570 -0.770 0.000 2.730 168 I HA -0.153 4.017 4.170 -0.000 0.000 0.266 168 I C 0.791 176.627 176.117 -0.468 0.000 1.228 168 I CA 1.353 62.256 61.300 -0.662 0.000 1.445 168 I CB 0.072 37.534 38.000 -0.896 0.000 1.102 168 I HN 0.686 nan 8.210 nan 0.000 0.464 169 W N -0.537 120.496 121.300 -0.444 0.000 2.865 169 W HA 0.173 4.833 4.660 -0.000 0.000 0.300 169 W C 1.715 178.096 176.519 -0.230 0.000 1.096 169 W CA 0.592 57.680 57.345 -0.427 0.000 1.524 169 W CB -0.874 28.566 29.460 -0.033 0.000 0.991 169 W HN 0.128 nan 8.180 nan 0.000 0.571 170 T N -0.527 113.580 114.554 -0.744 0.000 3.037 170 T HA 0.448 4.798 4.350 -0.000 0.000 0.251 170 T C 0.869 175.473 174.700 -0.158 0.000 1.079 170 T CA 0.870 62.598 62.100 -0.620 0.000 1.067 170 T CB 0.002 68.338 68.868 -0.886 0.000 0.948 170 T HN 0.127 nan 8.240 nan 0.000 0.496 171 A N 2.319 125.038 122.820 -0.167 0.000 3.370 171 A HA 0.659 4.979 4.320 -0.000 0.000 0.295 171 A C -2.781 174.757 177.584 -0.076 0.000 1.030 171 A CA -1.171 50.890 52.037 0.040 0.000 0.883 171 A CB 0.466 19.469 19.000 0.005 0.000 1.191 171 A HN 0.385 nan 8.150 nan 0.000 0.507 172 P HA 0.376 nan 4.420 nan 0.000 0.286 172 P C 0.371 177.524 177.300 -0.246 0.000 1.293 172 P CA -0.511 62.403 63.100 -0.310 0.000 0.770 172 P CB 0.562 32.002 31.700 -0.433 0.000 1.206 173 L N 0.816 121.922 121.223 -0.195 0.000 2.492 173 L HA 0.117 4.456 4.340 -0.000 0.000 0.280 173 L C -1.806 174.913 176.870 -0.252 0.000 1.240 173 L CA -1.399 53.354 54.840 -0.146 0.000 0.831 173 L CB -0.499 41.523 42.059 -0.061 0.000 1.100 173 L HN 0.295 nan 8.230 nan 0.000 0.505 174 P HA 0.032 nan 4.420 nan 0.000 0.267 174 P C -2.118 175.044 177.300 -0.230 0.000 1.205 174 P CA -1.342 61.629 63.100 -0.216 0.000 0.765 174 P CB -0.056 31.588 31.700 -0.093 0.000 0.828 175 P HA -0.140 nan 4.420 nan 0.000 0.231 175 P C -0.059 177.181 177.300 -0.099 0.000 1.154 175 P CA 1.358 64.319 63.100 -0.231 0.000 0.762 175 P CB 0.046 31.570 31.700 -0.293 0.000 0.790 176 E N -1.989 118.173 120.200 -0.063 0.000 2.846 176 E HA 0.067 4.417 4.350 -0.000 0.000 0.211 176 E C -0.085 176.516 176.600 0.000 0.000 0.975 176 E CA -0.188 56.200 56.400 -0.020 0.000 1.211 176 E CB -0.569 29.129 29.700 -0.003 0.000 1.052 176 E HN 0.065 nan 8.360 nan 0.000 0.487 177 T N 0.384 114.940 114.554 0.003 0.000 2.867 177 T HA 0.051 4.401 4.350 -0.000 0.000 0.297 177 T C 0.425 175.139 174.700 0.023 0.000 0.989 177 T CA -0.409 61.715 62.100 0.041 0.000 1.159 177 T CB 0.643 69.555 68.868 0.072 0.000 0.928 177 T HN 0.019 nan 8.240 nan 0.000 0.538 178 E N 1.817 122.028 120.200 0.018 0.000 2.608 178 E HA -0.042 4.308 4.350 -0.000 0.000 0.259 178 E C 0.405 177.005 176.600 0.000 0.000 0.951 178 E CA -0.181 56.220 56.400 0.001 0.000 0.945 178 E CB 0.461 30.152 29.700 -0.015 0.000 0.916 178 E HN 0.523 nan 8.360 nan 0.000 0.477 179 L N 1.917 123.140 121.223 0.000 0.000 2.640 179 L HA 0.067 4.406 4.340 -0.000 0.000 0.230 179 L C 0.311 177.181 176.870 -0.000 0.000 1.123 179 L CA 0.532 55.375 54.840 0.006 0.000 0.900 179 L CB -0.447 41.619 42.059 0.012 0.000 1.146 179 L HN 0.586 nan 8.230 nan 0.000 0.484 180 S N -0.415 115.277 115.700 -0.012 0.000 2.663 180 S HA 0.597 5.067 4.470 -0.000 0.000 0.264 180 S C -1.012 173.565 174.600 -0.038 0.000 1.112 180 S CA -0.965 57.222 58.200 -0.022 0.000 0.823 180 S CB 2.525 65.717 63.200 -0.014 0.000 1.111 180 S HN 0.136 nan 8.310 nan 0.000 0.476 181 R N 0.596 121.064 120.500 -0.055 0.000 2.515 181 R HA 0.627 4.967 4.340 -0.000 0.000 0.278 181 R C -1.553 174.702 176.300 -0.074 0.000 1.107 181 R CA -0.069 55.988 56.100 -0.070 0.000 0.945 181 R CB 1.766 32.003 30.300 -0.105 0.000 1.219 181 R HN 0.846 nan 8.270 nan 0.000 0.434 182 Q N 2.616 122.383 119.800 -0.056 0.000 2.204 182 Q HA 0.586 4.926 4.340 -0.000 0.000 0.254 182 Q C -0.983 174.986 176.000 -0.052 0.000 0.981 182 Q CA -0.721 55.053 55.803 -0.048 0.000 0.897 182 Q CB 1.920 30.641 28.738 -0.028 0.000 1.273 182 Q HN 0.646 nan 8.270 nan 0.000 0.464 183 M N 2.560 122.135 119.600 -0.042 0.000 2.098 183 M HA 0.259 4.739 4.480 -0.000 0.000 0.265 183 M C -1.142 175.148 176.300 -0.016 0.000 0.940 183 M CA -0.511 54.769 55.300 -0.034 0.000 1.007 183 M CB 1.112 33.684 32.600 -0.047 0.000 1.823 183 M HN 0.823 nan 8.290 nan 0.000 0.453 184 T N 2.010 116.558 114.554 -0.011 0.000 2.923 184 T HA 0.209 4.558 4.350 -0.000 0.000 0.309 184 T C 0.284 174.984 174.700 0.001 0.000 1.059 184 T CA 0.151 62.249 62.100 -0.004 0.000 1.133 184 T CB -0.133 68.734 68.868 -0.002 0.000 1.053 184 T HN 0.752 nan 8.240 nan 0.000 0.530 185 T N -0.745 113.811 114.554 0.003 0.000 2.843 185 T HA 0.553 4.903 4.350 -0.000 0.000 0.302 185 T C -0.224 174.480 174.700 0.007 0.000 1.232 185 T CA -1.067 61.037 62.100 0.007 0.000 1.009 185 T CB 1.566 70.439 68.868 0.009 0.000 1.254 185 T HN 0.606 nan 8.240 nan 0.000 0.504 186 S N 0.658 116.363 115.700 0.008 0.000 2.572 186 S HA 0.289 4.759 4.470 -0.000 0.000 0.279 186 S C 1.753 176.357 174.600 0.007 0.000 1.341 186 S CA 0.121 58.325 58.200 0.007 0.000 1.043 186 S CB 0.281 63.486 63.200 0.008 0.000 0.887 186 S HN 0.894 nan 8.310 nan 0.000 0.516 187 T N 0.069 114.627 114.554 0.006 0.000 2.929 187 T HA -0.079 4.271 4.350 -0.000 0.000 0.271 187 T C 1.043 175.747 174.700 0.007 0.000 1.085 187 T CA 1.391 63.495 62.100 0.006 0.000 1.125 187 T CB -0.563 68.308 68.868 0.005 0.000 0.874 187 T HN 0.742 nan 8.240 nan 0.000 0.494 188 T N -0.772 113.787 114.554 0.007 0.000 3.866 188 T HA 0.561 4.911 4.350 -0.000 0.000 0.241 188 T C -0.436 174.269 174.700 0.009 0.000 1.017 188 T CA -0.224 61.881 62.100 0.008 0.000 1.300 188 T CB -0.317 68.555 68.868 0.007 0.000 0.968 188 T HN 0.637 nan 8.240 nan 0.000 0.595 189 S N 0.420 116.126 115.700 0.010 0.000 2.779 189 S HA 0.334 4.804 4.470 -0.000 0.000 0.311 189 S C -0.985 173.624 174.600 0.015 0.000 0.807 189 S CA -1.233 56.974 58.200 0.012 0.000 0.761 189 S CB -0.844 62.362 63.200 0.011 0.000 0.974 189 S HN 0.578 nan 8.310 nan 0.000 0.518 190 I N 1.704 122.285 120.570 0.018 0.000 2.428 190 I HA 0.492 4.662 4.170 -0.000 0.000 0.296 190 I C -0.035 176.096 176.117 0.023 0.000 0.985 190 I CA -0.583 60.730 61.300 0.023 0.000 1.260 190 I CB 1.013 39.032 38.000 0.032 0.000 1.389 190 I HN 0.725 nan 8.210 nan 0.000 0.484 191 D N 6.007 126.421 120.400 0.024 0.000 2.453 191 D HA 0.219 4.859 4.640 -0.000 0.000 0.223 191 D C 1.092 177.411 176.300 0.032 0.000 1.183 191 D CA -0.094 53.920 54.000 0.024 0.000 0.933 191 D CB 0.430 41.243 40.800 0.021 0.000 1.038 191 D HN 0.506 nan 8.370 nan 0.000 0.513 192 I N 2.679 123.267 120.570 0.030 0.000 2.103 192 I HA -0.454 3.716 4.170 -0.000 0.000 0.241 192 I C 2.494 178.634 176.117 0.039 0.000 1.036 192 I CA 1.332 62.653 61.300 0.034 0.000 1.300 192 I CB -0.303 37.710 38.000 0.021 0.000 1.010 192 I HN 0.450 nan 8.210 nan 0.000 0.406 193 M N 0.349 119.966 119.600 0.029 0.000 2.089 193 M HA -0.236 4.243 4.480 -0.000 0.000 0.257 193 M C 2.216 178.539 176.300 0.039 0.000 1.071 193 M CA 2.450 57.767 55.300 0.028 0.000 1.096 193 M CB -0.719 31.893 32.600 0.020 0.000 1.330 193 M HN 0.474 nan 8.290 nan 0.000 0.403 194 G N -0.432 108.392 108.800 0.039 0.000 2.414 194 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 194 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 194 G C 1.424 176.364 174.900 0.066 0.000 1.188 194 G CA 0.462 45.588 45.100 0.042 0.000 0.783 194 G HN 0.408 nan 8.290 nan 0.000 0.537 195 L N 0.182 121.454 121.223 0.082 0.000 2.103 195 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 195 L C 2.896 179.911 176.870 0.241 0.000 1.080 195 L CA 2.399 57.326 54.840 0.145 0.000 0.764 195 L CB -0.354 41.800 42.059 0.158 0.000 0.890 195 L HN 0.429 nan 8.230 nan 0.000 0.435 196 Q N -0.898 118.998 119.800 0.160 0.000 1.942 196 Q HA -0.227 4.113 4.340 -0.000 0.000 0.203 196 Q C 2.231 178.327 176.000 0.159 0.000 0.987 196 Q CA 2.054 57.948 55.803 0.151 0.000 0.844 196 Q CB -0.224 28.552 28.738 0.064 0.000 0.911 196 Q HN 0.593 nan 8.270 nan 0.000 0.423 197 A N 0.727 123.603 122.820 0.094 0.000 1.971 197 A HA -0.314 4.005 4.320 -0.000 0.000 0.222 197 A C 2.213 179.843 177.584 0.077 0.000 1.182 197 A CA 2.223 54.302 52.037 0.070 0.000 0.649 197 A CB -1.225 17.802 19.000 0.045 0.000 0.818 197 A HN 0.603 nan 8.150 nan 0.000 0.458 198 A N -1.617 121.249 122.820 0.078 0.000 1.858 198 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 198 A C 2.104 179.693 177.584 0.008 0.000 1.190 198 A CA 1.606 53.652 52.037 0.015 0.000 0.617 198 A CB -0.874 18.110 19.000 -0.027 0.000 0.827 198 A HN 0.591 nan 8.150 nan 0.000 0.443 199 Y N -0.018 120.308 120.300 0.044 0.000 2.128 199 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 199 Y C 2.975 178.946 175.900 0.119 0.000 1.154 199 Y CA 1.267 59.415 58.100 0.081 0.000 1.149 199 Y CB -0.493 38.018 38.460 0.086 0.000 0.976 199 Y HN 0.354 nan 8.280 nan 0.000 0.505 200 A N 0.382 123.347 122.820 0.241 0.000 1.884 200 A HA -0.348 3.972 4.320 -0.000 0.000 0.219 200 A C 2.072 179.736 177.584 0.133 0.000 1.197 200 A CA 2.382 54.508 52.037 0.148 0.000 0.637 200 A CB -1.120 17.928 19.000 0.080 0.000 0.827 200 A HN 0.535 nan 8.150 nan 0.000 0.450 201 N N -0.252 118.499 118.700 0.085 0.000 2.036 201 N HA -0.142 4.598 4.740 -0.000 0.000 0.195 201 N C 1.657 177.191 175.510 0.041 0.000 1.037 201 N CA 1.516 54.595 53.050 0.049 0.000 0.855 201 N CB -0.398 38.100 38.487 0.018 0.000 1.033 201 N HN 0.486 nan 8.380 nan 0.000 0.423 202 L N 0.518 121.753 121.223 0.019 0.000 1.951 202 L HA -0.333 4.007 4.340 -0.000 0.000 0.222 202 L C 2.145 178.997 176.870 -0.029 0.000 1.078 202 L CA 1.893 56.709 54.840 -0.040 0.000 0.778 202 L CB -0.839 41.161 42.059 -0.098 0.000 0.893 202 L HN 0.491 nan 8.230 nan 0.000 0.436 203 H N -0.735 118.346 119.070 0.018 0.000 2.268 203 H HA -0.268 4.288 4.556 -0.000 0.000 0.288 203 H C 2.212 177.542 175.328 0.002 0.000 1.088 203 H CA 2.729 58.786 56.048 0.015 0.000 1.182 203 H CB -0.722 29.061 29.762 0.034 0.000 1.348 203 H HN 0.508 nan 8.280 nan 0.000 0.499 204 T N -0.023 114.617 114.554 0.144 0.000 2.635 204 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 204 T C 1.715 176.440 174.700 0.041 0.000 1.040 204 T CA 2.182 64.327 62.100 0.075 0.000 1.156 204 T CB -0.346 68.552 68.868 0.049 0.000 0.863 204 T HN 0.203 nan 8.240 nan 0.000 0.430 205 D N 0.657 121.071 120.400 0.023 0.000 2.137 205 D HA -0.115 4.525 4.640 -0.000 0.000 0.189 205 D C 2.303 178.596 176.300 -0.012 0.000 0.998 205 D CA 1.665 55.669 54.000 0.007 0.000 0.839 205 D CB -0.770 40.026 40.800 -0.007 0.000 0.962 205 D HN 0.622 nan 8.370 nan 0.000 0.446 206 Q N 0.266 120.027 119.800 -0.064 0.000 1.880 206 Q HA -0.301 4.039 4.340 -0.000 0.000 0.243 206 Q C 2.060 177.976 176.000 -0.140 0.000 1.047 206 Q CA 2.374 58.081 55.803 -0.161 0.000 0.893 206 Q CB -0.306 28.293 28.738 -0.231 0.000 0.999 206 Q HN 0.312 nan 8.270 nan 0.000 0.419 207 E N 0.056 120.221 120.200 -0.058 0.000 2.103 207 E HA -0.353 3.997 4.350 -0.000 0.000 0.229 207 E C 1.915 178.555 176.600 0.067 0.000 1.061 207 E CA 2.001 58.442 56.400 0.068 0.000 0.916 207 E CB -0.260 29.532 29.700 0.153 0.000 0.806 207 E HN 0.232 nan 8.360 nan 0.000 0.489 208 R N -0.018 120.528 120.500 0.076 0.000 2.316 208 R HA -0.235 4.105 4.340 -0.000 0.000 0.257 208 R C 1.112 177.452 176.300 0.067 0.000 1.198 208 R CA 2.031 58.176 56.100 0.075 0.000 1.026 208 R CB -0.034 30.301 30.300 0.058 0.000 0.872 208 R HN 0.303 nan 8.270 nan 0.000 0.482 209 D N -1.880 118.563 120.400 0.072 0.000 2.269 209 D HA -0.041 4.599 4.640 -0.000 0.000 0.220 209 D C 1.153 177.513 176.300 0.099 0.000 0.962 209 D CA 0.989 55.054 54.000 0.109 0.000 0.884 209 D CB -0.161 40.746 40.800 0.178 0.000 1.023 209 D HN 0.136 nan 8.370 nan 0.000 0.484 210 Y N 0.249 120.354 120.300 -0.325 0.000 2.170 210 Y HA 0.162 4.712 4.550 -0.000 0.000 0.280 210 Y C 0.815 176.418 175.900 -0.495 0.000 1.097 210 Y CA 0.143 57.876 58.100 -0.611 0.000 1.087 210 Y CB -0.940 36.777 38.460 -1.239 0.000 1.016 210 Y HN -0.155 nan 8.280 nan 0.000 0.485 211 F N 1.231 121.309 119.950 0.213 0.000 2.406 211 F HA 0.470 4.997 4.527 -0.000 0.000 0.358 211 F C -0.016 175.837 175.800 0.087 0.000 1.161 211 F CA -0.251 57.818 58.000 0.115 0.000 1.185 211 F CB 0.106 39.160 39.000 0.090 0.000 1.421 211 F HN 0.039 nan 8.300 nan 0.000 0.576 212 M N 2.575 122.293 119.600 0.196 0.000 3.103 212 M HA -0.013 4.467 4.480 -0.000 0.000 0.148 212 M C -0.782 175.572 176.300 0.089 0.000 0.551 212 M CA 0.132 55.511 55.300 0.133 0.000 1.022 212 M CB 0.413 33.084 32.600 0.119 0.000 1.129 212 M HN 0.618 nan 8.290 nan 0.000 0.595 213 Q N 0.054 119.904 119.800 0.083 0.000 6.171 213 Q HA 0.204 4.544 4.340 -0.000 0.000 0.313 213 Q C -0.826 175.224 176.000 0.082 0.000 0.820 213 Q CA -0.373 55.466 55.803 0.061 0.000 0.723 213 Q CB 0.383 29.140 28.738 0.032 0.000 0.658 213 Q HN 0.708 nan 8.270 nan 0.000 0.704 214 R N 0.682 121.239 120.500 0.094 0.000 2.643 214 R HA 0.096 4.435 4.340 -0.000 0.000 0.270 214 R C 0.550 176.985 176.300 0.225 0.000 1.061 214 R CA 0.271 56.455 56.100 0.140 0.000 1.107 214 R CB 0.223 30.593 30.300 0.116 0.000 0.999 214 R HN 0.294 nan 8.270 nan 0.000 0.460 215 Y N 3.227 123.615 120.300 0.146 0.000 2.040 215 Y HA -0.403 4.147 4.550 -0.000 0.000 0.275 215 Y C 1.958 177.941 175.900 0.138 0.000 1.171 215 Y CA 1.993 60.186 58.100 0.154 0.000 1.123 215 Y CB 0.046 38.655 38.460 0.248 0.000 0.963 215 Y HN 0.521 nan 8.280 nan 0.000 0.493 216 R N 0.686 121.531 120.500 0.575 0.000 2.168 216 R HA -0.288 4.052 4.340 -0.000 0.000 0.242 216 R C 1.751 178.193 176.300 0.237 0.000 1.123 216 R CA 2.065 58.404 56.100 0.397 0.000 0.928 216 R CB -1.194 29.260 30.300 0.256 0.000 0.873 216 R HN 0.406 nan 8.270 nan 0.000 0.434 217 D N 0.299 120.810 120.400 0.186 0.000 2.242 217 D HA -0.201 4.438 4.640 -0.000 0.000 0.190 217 D C 1.994 178.375 176.300 0.135 0.000 1.012 217 D CA 1.989 56.075 54.000 0.144 0.000 0.875 217 D CB -0.439 40.439 40.800 0.131 0.000 0.922 217 D HN 0.209 nan 8.370 nan 0.000 0.448 218 V N 0.758 120.732 119.914 0.100 0.000 2.231 218 V HA -0.195 3.925 4.120 -0.000 0.000 0.240 218 V C 2.551 178.760 176.094 0.191 0.000 1.039 218 V CA 0.986 63.356 62.300 0.117 0.000 0.998 218 V CB -0.676 31.144 31.823 -0.005 0.000 0.639 218 V HN 0.022 nan 8.190 nan 0.000 0.451 219 I N 1.321 121.870 120.570 -0.035 0.000 2.182 219 I HA -0.343 3.827 4.170 -0.000 0.000 0.248 219 I C 2.799 179.020 176.117 0.174 0.000 1.073 219 I CA 2.286 63.566 61.300 -0.033 0.000 1.335 219 I CB -0.452 37.584 38.000 0.060 0.000 1.031 219 I HN 0.529 nan 8.210 nan 0.000 0.420 220 S N -0.552 115.258 115.700 0.184 0.000 2.368 220 S HA -0.168 4.301 4.470 -0.000 0.000 0.224 220 S C 2.207 176.916 174.600 0.182 0.000 1.029 220 S CA 1.313 59.616 58.200 0.171 0.000 0.988 220 S CB -0.969 62.316 63.200 0.141 0.000 0.838 220 S HN 0.592 nan 8.310 nan 0.000 0.462 221 S N 0.072 115.884 115.700 0.186 0.000 2.528 221 S HA 0.001 4.471 4.470 -0.000 0.000 0.244 221 S C 1.206 175.835 174.600 0.048 0.000 0.982 221 S CA 0.743 59.000 58.200 0.095 0.000 0.953 221 S CB -0.907 62.324 63.200 0.051 0.000 0.754 221 S HN 0.547 nan 8.310 nan 0.000 0.529 222 F N 1.357 121.314 119.950 0.011 0.000 2.714 222 F HA 0.422 4.948 4.527 -0.000 0.000 0.294 222 F C 2.152 177.961 175.800 0.016 0.000 1.120 222 F CA 0.196 58.200 58.000 0.008 0.000 1.398 222 F CB 0.133 39.133 39.000 -0.001 0.000 1.120 222 F HN 0.416 nan 8.300 nan 0.000 0.589 223 G N -0.345 108.576 108.800 0.202 0.000 2.201 223 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.212 223 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.212 223 G C 0.722 175.694 174.900 0.119 0.000 0.994 223 G CA -0.301 44.875 45.100 0.125 0.000 0.644 223 G HN 0.686 nan 8.290 nan 0.000 0.508 224 G N -0.134 108.750 108.800 0.140 0.000 2.547 224 G HA2 0.646 4.606 3.960 -0.000 0.000 0.291 224 G HA3 0.646 4.606 3.960 -0.000 0.000 0.291 224 G C -0.059 174.904 174.900 0.104 0.000 1.211 224 G CA -0.105 45.054 45.100 0.099 0.000 0.950 224 G HN 0.573 nan 8.290 nan 0.000 0.504 225 K N -1.133 119.324 120.400 0.094 0.000 2.395 225 K HA 0.786 5.106 4.320 -0.000 0.000 0.245 225 K C -1.007 175.663 176.600 0.117 0.000 1.017 225 K CA -0.819 55.532 56.287 0.106 0.000 0.852 225 K CB 2.328 34.880 32.500 0.087 0.000 1.311 225 K HN 0.508 nan 8.250 nan 0.000 0.452 226 T N -0.852 113.781 114.554 0.133 0.000 2.886 226 T HA 0.142 4.492 4.350 -0.000 0.000 0.330 226 T C -0.279 174.495 174.700 0.122 0.000 1.488 226 T CA -0.491 61.690 62.100 0.135 0.000 1.054 226 T CB 1.322 70.311 68.868 0.203 0.000 1.348 226 T HN 0.676 nan 8.240 nan 0.000 0.489 227 S N 2.272 118.031 115.700 0.099 0.000 2.524 227 S HA 0.171 4.641 4.470 -0.000 0.000 0.215 227 S C 0.599 175.252 174.600 0.089 0.000 0.986 227 S CA -0.244 58.010 58.200 0.089 0.000 0.911 227 S CB -0.466 62.778 63.200 0.074 0.000 0.805 227 S HN 0.700 nan 8.310 nan 0.000 0.501 228 Y N 3.255 123.495 120.300 -0.100 0.000 2.996 228 Y HA -0.051 4.499 4.550 -0.000 0.000 0.347 228 Y C 0.897 176.750 175.900 -0.078 0.000 1.276 228 Y CA 0.154 58.142 58.100 -0.187 0.000 1.601 228 Y CB 0.112 38.265 38.460 -0.511 0.000 1.193 228 Y HN 0.186 nan 8.280 nan 0.000 0.582 229 D N 3.822 123.963 120.400 -0.430 0.000 2.454 229 D HA 0.084 4.723 4.640 -0.000 0.000 0.219 229 D C 1.938 177.971 176.300 -0.445 0.000 1.081 229 D CA 0.899 54.709 54.000 -0.316 0.000 0.867 229 D CB 0.245 40.978 40.800 -0.112 0.000 1.054 229 D HN 0.691 nan 8.370 nan 0.000 0.500 230 A N 1.783 124.094 122.820 -0.849 0.000 1.969 230 A HA -0.337 3.982 4.320 -0.000 0.000 0.223 230 A C 1.671 179.090 177.584 -0.275 0.000 1.218 230 A CA 2.784 54.510 52.037 -0.518 0.000 0.667 230 A CB -1.139 17.547 19.000 -0.525 0.000 0.826 230 A HN 0.442 nan 8.150 nan 0.000 0.472 231 D N -0.802 119.402 120.400 -0.326 0.000 2.276 231 D HA -0.270 4.370 4.640 -0.000 0.000 0.200 231 D C 0.711 176.942 176.300 -0.115 0.000 1.004 231 D CA 1.337 55.253 54.000 -0.141 0.000 0.898 231 D CB -0.676 40.063 40.800 -0.101 0.000 0.906 231 D HN 0.544 nan 8.370 nan 0.000 0.457 232 N N -1.238 117.413 118.700 -0.080 0.000 2.863 232 N HA -0.220 4.520 4.740 -0.000 0.000 0.245 232 N C -0.490 174.784 175.510 -0.393 0.000 1.001 232 N CA 0.894 53.855 53.050 -0.149 0.000 0.901 232 N CB -1.152 37.300 38.487 -0.059 0.000 1.124 232 N HN 0.396 nan 8.380 nan 0.000 0.582 233 R N 1.393 121.748 120.500 -0.241 0.000 2.485 233 R HA 0.006 4.346 4.340 -0.000 0.000 0.304 233 R C -2.057 174.137 176.300 -0.176 0.000 0.934 233 R CA -0.254 55.738 56.100 -0.181 0.000 1.102 233 R CB 0.025 30.260 30.300 -0.108 0.000 0.906 233 R HN 0.121 nan 8.270 nan 0.000 0.407 234 P HA 0.071 nan 4.420 nan 0.000 0.274 234 P C -0.426 177.001 177.300 0.212 0.000 1.246 234 P CA -0.590 62.486 63.100 -0.039 0.000 0.795 234 P CB 0.584 32.228 31.700 -0.093 0.000 1.006 235 L N 2.472 123.828 121.223 0.222 0.000 2.342 235 L HA 0.144 4.484 4.340 -0.000 0.000 0.285 235 L C -0.112 176.894 176.870 0.227 0.000 1.095 235 L CA -0.553 54.458 54.840 0.285 0.000 0.843 235 L CB -0.194 42.118 42.059 0.422 0.000 1.201 235 L HN 0.320 nan 8.230 nan 0.000 0.445 236 L N 6.360 127.673 121.223 0.151 0.000 2.385 236 L HA 0.129 4.469 4.340 -0.000 0.000 0.281 236 L C 0.701 177.454 176.870 -0.196 0.000 1.106 236 L CA 0.614 55.351 54.840 -0.171 0.000 0.856 236 L CB 1.199 43.140 42.059 -0.195 0.000 1.186 236 L HN 0.439 nan 8.230 nan 0.000 0.453 237 V N 5.184 124.903 119.914 -0.325 0.000 2.685 237 V HA 0.257 4.377 4.120 -0.000 0.000 0.244 237 V C 0.801 176.758 176.094 -0.229 0.000 1.054 237 V CA 0.507 62.619 62.300 -0.314 0.000 1.076 237 V CB -0.185 31.323 31.823 -0.525 0.000 0.725 237 V HN 0.768 nan 8.190 nan 0.000 0.467 238 M N 0.145 119.591 119.600 -0.257 0.000 2.389 238 M HA 0.419 4.899 4.480 -0.000 0.000 0.291 238 M C -1.451 174.741 176.300 -0.180 0.000 1.128 238 M CA -0.353 54.835 55.300 -0.187 0.000 0.942 238 M CB 2.545 35.040 32.600 -0.175 0.000 1.783 238 M HN 0.376 nan 8.290 nan 0.000 0.501 239 R N 2.153 122.538 120.500 -0.190 0.000 2.750 239 R HA 0.912 5.251 4.340 -0.000 0.000 0.281 239 R C -1.540 174.640 176.300 -0.199 0.000 0.972 239 R CA -0.277 55.654 56.100 -0.281 0.000 0.912 239 R CB 1.905 31.972 30.300 -0.387 0.000 1.187 239 R HN 0.776 nan 8.270 nan 0.000 0.464 240 S N 2.224 117.807 115.700 -0.196 0.000 2.548 240 S HA 0.405 4.874 4.470 -0.000 0.000 0.276 240 S C -1.407 173.074 174.600 -0.198 0.000 1.129 240 S CA -1.067 57.068 58.200 -0.109 0.000 0.931 240 S CB 1.510 64.750 63.200 0.065 0.000 1.068 240 S HN 0.789 nan 8.310 nan 0.000 0.480 241 N N 1.510 120.099 118.700 -0.185 0.000 2.238 241 N HA 0.797 5.537 4.740 -0.000 0.000 0.302 241 N C -1.138 174.264 175.510 -0.181 0.000 1.072 241 N CA -0.815 52.090 53.050 -0.241 0.000 0.792 241 N CB 1.424 39.748 38.487 -0.273 0.000 1.425 241 N HN 0.924 nan 8.380 nan 0.000 0.478 242 L N -1.694 119.384 121.223 -0.241 0.000 2.469 242 L HA 0.793 5.133 4.340 -0.000 0.000 0.256 242 L C -1.505 175.222 176.870 -0.238 0.000 1.006 242 L CA -0.905 53.850 54.840 -0.141 0.000 0.832 242 L CB 1.358 43.370 42.059 -0.078 0.000 1.421 242 L HN 0.475 nan 8.230 nan 0.000 0.410 243 W N 1.101 122.353 121.300 -0.081 0.000 2.469 243 W HA 0.791 5.450 4.660 -0.000 0.000 0.320 243 W C -0.193 176.270 176.519 -0.092 0.000 1.086 243 W CA -0.491 56.803 57.345 -0.085 0.000 1.211 243 W CB 2.245 31.676 29.460 -0.047 0.000 1.298 243 W HN 0.773 nan 8.180 nan 0.000 0.525 244 A N 3.135 126.035 122.820 0.133 0.000 2.341 244 A HA 0.600 4.920 4.320 -0.000 0.000 0.326 244 A C -0.440 177.189 177.584 0.076 0.000 1.402 244 A CA -0.289 51.766 52.037 0.031 0.000 0.957 244 A CB 0.734 19.670 19.000 -0.107 0.000 1.151 244 A HN 0.380 nan 8.150 nan 0.000 0.533 245 S N 1.360 117.109 115.700 0.082 0.000 2.600 245 S HA 0.881 5.351 4.470 -0.000 0.000 0.300 245 S C 0.511 175.163 174.600 0.087 0.000 1.087 245 S CA 0.175 58.422 58.200 0.079 0.000 0.965 245 S CB 1.657 64.897 63.200 0.066 0.000 1.089 245 S HN 1.197 nan 8.310 nan 0.000 0.496 246 G N 0.726 109.591 108.800 0.108 0.000 3.340 246 G HA2 0.662 4.622 3.960 -0.000 0.000 0.176 246 G HA3 0.662 4.622 3.960 -0.000 0.000 0.176 246 G C -1.402 173.653 174.900 0.259 0.000 1.103 246 G CA -0.468 44.752 45.100 0.200 0.000 0.779 246 G HN 0.918 nan 8.290 nan 0.000 0.673 247 Y N -1.393 118.904 120.300 -0.004 0.000 2.609 247 Y HA 0.746 5.296 4.550 -0.000 0.000 0.342 247 Y C -1.268 174.620 175.900 -0.019 0.000 1.058 247 Y CA -1.542 56.549 58.100 -0.016 0.000 1.055 247 Y CB 1.527 39.982 38.460 -0.008 0.000 1.292 247 Y HN 0.228 nan 8.280 nan 0.000 0.476 248 D N 0.849 121.202 120.400 -0.079 0.000 2.294 248 D HA 0.372 5.011 4.640 -0.000 0.000 0.250 248 D C -1.171 174.995 176.300 -0.223 0.000 1.058 248 D CA -0.358 53.526 54.000 -0.195 0.000 0.950 248 D CB 2.471 43.164 40.800 -0.179 0.000 1.158 248 D HN 0.415 nan 8.370 nan 0.000 0.453 249 V N 2.677 122.496 119.914 -0.158 0.000 2.334 249 V HA 0.091 4.211 4.120 -0.000 0.000 0.281 249 V C -0.704 175.489 176.094 0.165 0.000 1.016 249 V CA -0.765 61.502 62.300 -0.055 0.000 0.832 249 V CB 1.387 33.130 31.823 -0.133 0.000 0.999 249 V HN 0.390 nan 8.190 nan 0.000 0.439 250 D N 4.401 124.954 120.400 0.255 0.000 2.455 250 D HA 0.245 4.885 4.640 -0.000 0.000 0.241 250 D C 0.614 176.995 176.300 0.135 0.000 1.138 250 D CA 0.567 54.818 54.000 0.419 0.000 0.877 250 D CB 1.458 42.462 40.800 0.340 0.000 1.187 250 D HN 0.642 nan 8.370 nan 0.000 0.451 251 G N -0.090 108.659 108.800 -0.086 0.000 2.503 251 G HA2 0.391 4.351 3.960 -0.000 0.000 0.257 251 G HA3 0.391 4.351 3.960 -0.000 0.000 0.257 251 G C 0.443 175.283 174.900 -0.099 0.000 1.214 251 G CA -0.281 44.722 45.100 -0.162 0.000 0.839 251 G HN 0.481 nan 8.290 nan 0.000 0.559 252 T N -1.741 112.775 114.554 -0.063 0.000 3.769 252 T HA 0.280 4.630 4.350 -0.000 0.000 0.317 252 T C -0.688 173.995 174.700 -0.029 0.000 0.931 252 T CA 0.042 62.123 62.100 -0.031 0.000 1.005 252 T CB -0.270 68.598 68.868 0.000 0.000 1.202 252 T HN 0.747 nan 8.240 nan 0.000 0.501 253 D N -0.450 119.925 120.400 -0.042 0.000 2.896 253 D HA 0.356 4.996 4.640 -0.000 0.000 0.241 253 D C 1.070 177.348 176.300 -0.037 0.000 1.188 253 D CA -0.538 53.443 54.000 -0.031 0.000 0.879 253 D CB 1.861 42.646 40.800 -0.025 0.000 1.553 253 D HN 0.044 nan 8.370 nan 0.000 0.515 254 Q N 1.823 121.606 119.800 -0.028 0.000 2.463 254 Q HA -0.463 3.876 4.340 -0.000 0.000 0.231 254 Q C 1.550 177.528 176.000 -0.036 0.000 1.097 254 Q CA 4.283 60.070 55.803 -0.027 0.000 0.992 254 Q CB -1.222 27.504 28.738 -0.019 0.000 0.999 254 Q HN 0.794 nan 8.270 nan 0.000 0.536 255 T N -2.035 112.498 114.554 -0.034 0.000 2.685 255 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 255 T C 1.163 175.829 174.700 -0.056 0.000 1.034 255 T CA 1.515 63.592 62.100 -0.038 0.000 1.149 255 T CB -0.440 68.408 68.868 -0.034 0.000 0.860 255 T HN 0.512 nan 8.240 nan 0.000 0.449 256 S N 0.637 116.293 115.700 -0.074 0.000 2.060 256 S HA 0.572 5.041 4.470 -0.000 0.000 0.156 256 S C 0.631 175.133 174.600 -0.162 0.000 1.690 256 S CA -0.897 57.233 58.200 -0.116 0.000 1.238 256 S CB 0.480 63.611 63.200 -0.114 0.000 1.150 256 S HN 0.308 nan 8.310 nan 0.000 0.437 257 L N 1.673 122.807 121.223 -0.149 0.000 2.046 257 L HA 0.204 4.543 4.340 -0.000 0.000 0.203 257 L C 2.499 179.176 176.870 -0.321 0.000 1.111 257 L CA 1.409 56.150 54.840 -0.167 0.000 0.769 257 L CB -1.106 40.901 42.059 -0.088 0.000 0.914 257 L HN 0.755 nan 8.230 nan 0.000 0.448 258 G N 0.058 108.708 108.800 -0.250 0.000 2.736 258 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.206 258 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.206 258 G C 0.734 175.234 174.900 -0.667 0.000 1.158 258 G CA 0.154 45.062 45.100 -0.321 0.000 0.801 258 G HN 0.368 nan 8.290 nan 0.000 0.528 259 Q N -0.957 118.378 119.800 -0.776 0.000 2.221 259 Q HA 0.663 5.003 4.340 -0.000 0.000 0.242 259 Q C -1.089 174.235 176.000 -1.127 0.000 0.940 259 Q CA -0.247 55.154 55.803 -0.671 0.000 0.896 259 Q CB 1.161 29.710 28.738 -0.316 0.000 1.226 259 Q HN 0.227 nan 8.270 nan 0.000 0.463 260 F N -0.831 119.099 119.950 -0.032 0.000 2.693 260 F HA 0.289 4.816 4.527 -0.000 0.000 0.309 260 F C -0.343 175.409 175.800 -0.080 0.000 1.129 260 F CA -0.871 57.099 58.000 -0.051 0.000 0.948 260 F CB 1.963 40.935 39.000 -0.046 0.000 1.315 260 F HN 0.349 nan 8.300 nan 0.000 0.447 261 S N 0.515 116.281 115.700 0.110 0.000 2.557 261 S HA 0.771 5.241 4.470 -0.000 0.000 0.291 261 S C -0.662 173.887 174.600 -0.085 0.000 1.116 261 S CA -0.405 57.785 58.200 -0.017 0.000 0.992 261 S CB 1.444 64.616 63.200 -0.047 0.000 1.028 261 S HN 1.093 nan 8.310 nan 0.000 0.484 262 G N 2.757 111.481 108.800 -0.127 0.000 2.353 262 G HA2 0.513 4.473 3.960 -0.000 0.000 0.284 262 G HA3 0.513 4.473 3.960 -0.000 0.000 0.284 262 G C -0.548 174.235 174.900 -0.195 0.000 1.172 262 G CA -0.681 44.315 45.100 -0.173 0.000 0.854 262 G HN 0.824 nan 8.290 nan 0.000 0.485 263 R N 2.118 122.446 120.500 -0.287 0.000 2.387 263 R HA 0.507 4.847 4.340 -0.000 0.000 0.314 263 R C -0.903 175.369 176.300 -0.046 0.000 0.958 263 R CA -0.519 55.452 56.100 -0.214 0.000 0.846 263 R CB 1.513 31.573 30.300 -0.400 0.000 1.147 263 R HN 0.315 nan 8.270 nan 0.000 0.447 264 V N 4.505 124.436 119.914 0.028 0.000 2.394 264 V HA 0.340 4.459 4.120 -0.000 0.000 0.282 264 V C -0.136 176.026 176.094 0.113 0.000 1.031 264 V CA -0.490 61.856 62.300 0.077 0.000 0.881 264 V CB 1.310 33.168 31.823 0.058 0.000 0.982 264 V HN 0.815 nan 8.190 nan 0.000 0.451 265 Q N 2.957 122.837 119.800 0.133 0.000 3.761 265 Q HA 0.308 4.647 4.340 -0.000 0.000 0.206 265 Q C -0.969 175.084 176.000 0.089 0.000 0.900 265 Q CA -0.420 55.457 55.803 0.123 0.000 0.737 265 Q CB 1.354 30.193 28.738 0.167 0.000 1.454 265 Q HN 0.787 nan 8.270 nan 0.000 0.448 266 Q N 0.786 120.620 119.800 0.056 0.000 2.235 266 Q HA 0.420 4.760 4.340 -0.000 0.000 0.250 266 Q C -0.915 175.141 176.000 0.093 0.000 0.909 266 Q CA 0.262 56.092 55.803 0.046 0.000 0.910 266 Q CB 1.480 30.210 28.738 -0.013 0.000 1.223 266 Q HN 0.434 nan 8.270 nan 0.000 0.432 267 T N 4.079 118.703 114.554 0.117 0.000 2.867 267 T HA 0.659 5.009 4.350 -0.000 0.000 0.282 267 T C -0.843 174.010 174.700 0.254 0.000 1.000 267 T CA -0.493 61.711 62.100 0.174 0.000 1.042 267 T CB 0.323 69.238 68.868 0.078 0.000 0.973 267 T HN 0.540 nan 8.240 nan 0.000 0.465 268 Y N -0.578 119.698 120.300 -0.040 0.000 2.581 268 Y HA 0.731 5.281 4.550 -0.000 0.000 0.337 268 Y C -1.075 174.801 175.900 -0.038 0.000 1.108 268 Y CA -1.507 56.569 58.100 -0.040 0.000 1.033 268 Y CB 1.809 40.237 38.460 -0.054 0.000 1.318 268 Y HN 0.626 nan 8.280 nan 0.000 0.459 269 K N 3.023 123.376 120.400 -0.079 0.000 2.426 269 K HA 0.339 4.659 4.320 -0.000 0.000 0.254 269 K C -2.099 174.494 176.600 -0.012 0.000 0.936 269 K CA -0.698 55.499 56.287 -0.151 0.000 0.801 269 K CB 1.460 33.901 32.500 -0.098 0.000 1.139 269 K HN 1.013 nan 8.250 nan 0.000 0.424 270 H N 2.552 121.537 119.070 -0.141 0.000 2.906 270 H HA 0.329 4.885 4.556 -0.000 0.000 0.324 270 H C -1.804 173.493 175.328 -0.052 0.000 0.973 270 H CA -0.403 55.612 56.048 -0.054 0.000 1.321 270 H CB 1.378 31.147 29.762 0.013 0.000 1.535 270 H HN 0.721 nan 8.280 nan 0.000 0.518 271 S N 4.072 119.523 115.700 -0.415 0.000 2.532 271 S HA 0.446 4.916 4.470 -0.000 0.000 0.299 271 S C -0.605 173.795 174.600 -0.334 0.000 1.105 271 S CA -0.893 57.122 58.200 -0.309 0.000 1.018 271 S CB 2.021 65.120 63.200 -0.168 0.000 1.021 271 S HN 0.306 nan 8.310 nan 0.000 0.483 272 V N 2.707 122.478 119.914 -0.239 0.000 2.333 272 V HA 0.424 4.544 4.120 -0.000 0.000 0.274 272 V C -2.534 173.524 176.094 -0.061 0.000 1.028 272 V CA -1.969 60.253 62.300 -0.129 0.000 0.851 272 V CB 0.540 32.361 31.823 -0.004 0.000 1.000 272 V HN 0.705 nan 8.190 nan 0.000 0.456 273 P HA 0.203 nan 4.420 nan 0.000 0.276 273 P C 0.094 177.441 177.300 0.080 0.000 1.230 273 P CA -0.612 62.491 63.100 0.005 0.000 0.776 273 P CB 0.417 32.118 31.700 0.001 0.000 0.888 274 R N 3.158 123.702 120.500 0.073 0.000 3.491 274 R HA -0.141 4.199 4.340 -0.000 0.000 0.269 274 R C -0.763 175.668 176.300 0.219 0.000 0.661 274 R CA 0.570 56.748 56.100 0.131 0.000 1.041 274 R CB -0.944 29.398 30.300 0.071 0.000 0.934 274 R HN 0.461 nan 8.270 nan 0.000 0.360 275 F N 6.360 126.384 119.950 0.123 0.000 2.467 275 F HA 0.350 4.877 4.527 -0.000 0.000 0.336 275 F C -1.126 174.762 175.800 0.147 0.000 1.123 275 F CA -1.409 56.663 58.000 0.120 0.000 0.964 275 F CB 0.864 39.920 39.000 0.094 0.000 1.136 275 F HN 0.394 nan 8.300 nan 0.000 0.447 276 F N 7.277 126.832 119.950 -0.658 0.000 2.445 276 F HA 0.493 5.020 4.527 -0.000 0.000 0.359 276 F C -0.956 174.228 175.800 -1.027 0.000 1.101 276 F CA -0.540 57.097 58.000 -0.605 0.000 1.177 276 F CB 0.825 39.605 39.000 -0.368 0.000 1.110 276 F HN 0.287 nan 8.300 nan 0.000 0.522 277 V N 10.045 129.313 119.914 -1.077 0.000 2.408 277 V HA 0.177 4.296 4.120 -0.000 0.000 0.267 277 V C -1.576 173.864 176.094 -1.089 0.000 1.047 277 V CA -1.052 60.679 62.300 -0.947 0.000 0.937 277 V CB 1.188 32.746 31.823 -0.442 0.000 0.999 277 V HN 0.751 nan 8.190 nan 0.000 0.472 278 P HA 0.115 nan 4.420 nan 0.000 0.220 278 P C 0.083 177.291 177.300 -0.153 0.000 1.154 278 P CA 0.599 63.415 63.100 -0.474 0.000 0.830 278 P CB 0.679 32.260 31.700 -0.198 0.000 0.803 279 E N -1.735 118.475 120.200 0.016 0.000 2.392 279 E HA 0.298 4.648 4.350 -0.000 0.000 0.269 279 E C -0.612 176.094 176.600 0.177 0.000 0.924 279 E CA -0.914 55.584 56.400 0.164 0.000 0.784 279 E CB 0.783 30.579 29.700 0.161 0.000 1.292 279 E HN 0.083 nan 8.360 nan 0.000 0.447 280 H N -0.067 118.998 119.070 -0.008 0.000 2.895 280 H HA 0.492 5.047 4.556 -0.000 0.000 0.371 280 H C 0.634 175.645 175.328 -0.529 0.000 1.219 280 H CA 0.779 56.730 56.048 -0.161 0.000 1.431 280 H CB 0.461 30.226 29.762 0.005 0.000 1.414 280 H HN 0.727 nan 8.280 nan 0.000 0.617 281 G N -0.726 107.634 108.800 -0.734 0.000 2.336 281 G HA2 0.364 4.323 3.960 -0.000 0.000 0.286 281 G HA3 0.364 4.323 3.960 -0.000 0.000 0.286 281 G C -1.228 173.248 174.900 -0.707 0.000 1.269 281 G CA -0.580 43.849 45.100 -1.118 0.000 0.873 281 G HN 0.672 nan 8.290 nan 0.000 0.494 282 T N 1.355 115.622 114.554 -0.478 0.000 2.856 282 T HA 0.664 5.013 4.350 -0.000 0.000 0.283 282 T C -0.049 174.403 174.700 -0.414 0.000 1.008 282 T CA -0.436 61.397 62.100 -0.446 0.000 0.997 282 T CB 1.460 70.001 68.868 -0.545 0.000 0.992 282 T HN 0.417 nan 8.240 nan 0.000 0.454 283 M N 3.514 122.818 119.600 -0.493 0.000 2.027 283 M HA 0.393 4.873 4.480 -0.000 0.000 0.329 283 M C -1.319 174.758 176.300 -0.372 0.000 0.971 283 M CA -0.391 54.673 55.300 -0.393 0.000 0.933 283 M CB 0.405 32.622 32.600 -0.639 0.000 1.392 283 M HN 0.511 nan 8.290 nan 0.000 0.394 284 F N 1.181 121.110 119.950 -0.035 0.000 2.384 284 F HA 0.390 4.917 4.527 -0.000 0.000 0.338 284 F C 1.134 176.972 175.800 0.064 0.000 1.103 284 F CA -0.144 57.863 58.000 0.012 0.000 1.157 284 F CB 1.325 40.344 39.000 0.032 0.000 1.167 284 F HN 0.359 nan 8.300 nan 0.000 0.529 285 T N 4.874 119.578 114.554 0.250 0.000 3.089 285 T HA 0.595 4.945 4.350 -0.000 0.000 0.340 285 T C -1.053 173.772 174.700 0.209 0.000 1.008 285 T CA -0.735 61.488 62.100 0.205 0.000 1.096 285 T CB -0.295 68.669 68.868 0.160 0.000 1.024 285 T HN 0.309 nan 8.240 nan 0.000 0.477 286 L N 3.213 124.580 121.223 0.239 0.000 2.387 286 L HA 0.992 5.332 4.340 -0.000 0.000 0.266 286 L C 0.622 177.629 176.870 0.228 0.000 1.059 286 L CA -0.838 54.122 54.840 0.199 0.000 0.801 286 L CB 0.820 42.908 42.059 0.049 0.000 1.223 286 L HN 0.738 nan 8.230 nan 0.000 0.456 287 A N 0.971 123.910 122.820 0.198 0.000 2.350 287 A HA 0.960 5.279 4.320 -0.000 0.000 0.318 287 A C -1.416 176.221 177.584 0.088 0.000 1.132 287 A CA -0.509 51.599 52.037 0.119 0.000 0.811 287 A CB 1.594 20.616 19.000 0.036 0.000 1.313 287 A HN 0.687 nan 8.150 nan 0.000 0.454 288 L N 1.039 122.240 121.223 -0.038 0.000 2.753 288 L HA 0.498 4.837 4.340 -0.000 0.000 0.259 288 L C -1.635 175.101 176.870 -0.224 0.000 0.958 288 L CA -0.100 54.729 54.840 -0.018 0.000 0.955 288 L CB 1.645 43.824 42.059 0.201 0.000 1.317 288 L HN 0.480 nan 8.230 nan 0.000 0.436 289 V N 4.625 124.308 119.914 -0.385 0.000 2.427 289 V HA 0.693 4.812 4.120 -0.000 0.000 0.286 289 V C 0.062 175.970 176.094 -0.310 0.000 1.034 289 V CA -0.472 61.521 62.300 -0.511 0.000 0.893 289 V CB 1.503 32.834 31.823 -0.820 0.000 0.982 289 V HN 0.738 nan 8.190 nan 0.000 0.452 290 R N 3.109 123.412 120.500 -0.330 0.000 2.651 290 R HA 0.549 4.889 4.340 -0.000 0.000 0.278 290 R C -1.530 174.629 176.300 -0.235 0.000 1.010 290 R CA -0.609 55.377 56.100 -0.189 0.000 0.896 290 R CB 2.372 32.644 30.300 -0.047 0.000 1.211 290 R HN 0.558 nan 8.270 nan 0.000 0.456 291 F N 3.039 122.960 119.950 -0.050 0.000 2.396 291 F HA 0.299 4.826 4.527 -0.000 0.000 0.343 291 F C -1.490 174.420 175.800 0.183 0.000 1.104 291 F CA -1.940 56.076 58.000 0.025 0.000 1.161 291 F CB 1.118 40.051 39.000 -0.111 0.000 1.146 291 F HN 0.191 nan 8.300 nan 0.000 0.522 292 P HA 0.019 nan 4.420 nan 0.000 0.268 292 P C -2.327 175.200 177.300 0.378 0.000 1.204 292 P CA -1.374 61.967 63.100 0.402 0.000 0.768 292 P CB -0.146 31.824 31.700 0.450 0.000 0.842 293 P HA -0.057 nan 4.420 nan 0.000 0.248 293 P C 0.087 177.561 177.300 0.289 0.000 1.553 293 P CA 0.440 63.647 63.100 0.178 0.000 0.901 293 P CB -0.958 30.684 31.700 -0.096 0.000 1.816 294 T N -1.127 113.641 114.554 0.357 0.000 2.749 294 T HA 0.568 4.918 4.350 -0.000 0.000 0.295 294 T C 0.158 175.110 174.700 0.421 0.000 0.936 294 T CA -0.591 61.739 62.100 0.384 0.000 1.060 294 T CB 0.894 70.001 68.868 0.398 0.000 0.904 294 T HN 0.179 nan 8.240 nan 0.000 0.500 295 A N 3.297 126.345 122.820 0.380 0.000 2.288 295 A HA 0.721 5.040 4.320 -0.000 0.000 0.328 295 A C 1.365 179.063 177.584 0.191 0.000 1.123 295 A CA -0.292 51.951 52.037 0.343 0.000 0.861 295 A CB 1.039 20.312 19.000 0.455 0.000 1.272 295 A HN 1.095 nan 8.150 nan 0.000 0.490 296 T N -2.671 111.955 114.554 0.119 0.000 3.107 296 T HA 0.206 4.556 4.350 -0.000 0.000 0.249 296 T C 0.760 175.438 174.700 -0.038 0.000 1.096 296 T CA 0.977 63.062 62.100 -0.025 0.000 1.012 296 T CB -0.232 68.597 68.868 -0.065 0.000 0.977 296 T HN 0.584 nan 8.240 nan 0.000 0.527 297 K N 0.313 120.763 120.400 0.083 0.000 2.483 297 K HA 0.274 4.594 4.320 -0.000 0.000 0.206 297 K C 0.258 176.991 176.600 0.223 0.000 1.086 297 K CA -0.221 56.122 56.287 0.094 0.000 1.052 297 K CB 0.910 33.430 32.500 0.034 0.000 0.904 297 K HN 0.488 nan 8.250 nan 0.000 0.557 298 E N 1.434 121.749 120.200 0.191 0.000 2.398 298 E HA 0.147 4.497 4.350 -0.000 0.000 0.263 298 E C -0.693 175.844 176.600 -0.107 0.000 1.046 298 E CA 0.115 56.397 56.400 -0.197 0.000 0.908 298 E CB 0.595 30.174 29.700 -0.201 0.000 0.963 298 E HN 0.079 nan 8.360 nan 0.000 0.431 299 I N 2.314 122.784 120.570 -0.166 0.000 2.934 299 I HA 0.136 4.306 4.170 -0.000 0.000 0.306 299 I C -0.224 175.870 176.117 -0.038 0.000 1.110 299 I CA -1.128 60.115 61.300 -0.094 0.000 1.019 299 I CB 2.085 40.027 38.000 -0.097 0.000 1.227 299 I HN 0.493 nan 8.210 nan 0.000 0.434 300 Q N 2.728 122.500 119.800 -0.047 0.000 2.263 300 Q HA -0.032 4.308 4.340 -0.000 0.000 0.270 300 Q C 0.447 176.455 176.000 0.013 0.000 1.104 300 Q CA 0.256 56.064 55.803 0.008 0.000 0.909 300 Q CB 0.496 29.206 28.738 -0.046 0.000 1.214 300 Q HN 0.582 nan 8.270 nan 0.000 0.400 301 Y N 3.800 124.100 120.300 -0.001 0.000 2.219 301 Y HA -0.327 4.222 4.550 -0.000 0.000 0.283 301 Y C 1.380 177.173 175.900 -0.178 0.000 1.191 301 Y CA 1.820 59.885 58.100 -0.058 0.000 1.199 301 Y CB 0.113 38.580 38.460 0.012 0.000 0.972 301 Y HN 0.660 nan 8.280 nan 0.000 0.527 302 L N -0.108 121.038 121.223 -0.128 0.000 2.156 302 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 302 L C 1.812 178.525 176.870 -0.262 0.000 1.095 302 L CA 1.195 55.873 54.840 -0.271 0.000 0.770 302 L CB -0.360 41.598 42.059 -0.169 0.000 0.914 302 L HN 0.218 nan 8.230 nan 0.000 0.439 303 N N -0.688 117.899 118.700 -0.190 0.000 2.376 303 N HA -0.008 4.731 4.740 -0.000 0.000 0.177 303 N C 1.609 177.005 175.510 -0.189 0.000 1.024 303 N CA 1.111 54.063 53.050 -0.164 0.000 0.893 303 N CB 0.070 38.481 38.487 -0.126 0.000 0.980 303 N HN 0.297 nan 8.380 nan 0.000 0.439 304 A N 1.007 123.685 122.820 -0.236 0.000 1.924 304 A HA -0.017 4.303 4.320 -0.000 0.000 0.211 304 A C 1.990 179.396 177.584 -0.297 0.000 1.198 304 A CA 0.916 52.815 52.037 -0.228 0.000 0.657 304 A CB -0.350 18.537 19.000 -0.188 0.000 0.852 304 A HN 0.264 nan 8.150 nan 0.000 0.454 305 K N -0.390 119.711 120.400 -0.498 0.000 2.228 305 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 305 K C 1.036 177.453 176.600 -0.305 0.000 1.045 305 K CA 1.363 57.338 56.287 -0.521 0.000 0.931 305 K CB -0.584 31.390 32.500 -0.877 0.000 0.727 305 K HN 1.058 nan 8.250 nan 0.000 0.458 306 G N -0.303 108.345 108.800 -0.254 0.000 2.615 306 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 306 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 306 G C -0.314 174.497 174.900 -0.148 0.000 1.339 306 G CA 0.012 45.011 45.100 -0.168 0.000 0.884 306 G HN 0.904 nan 8.290 nan 0.000 0.559 307 A N -0.655 122.103 122.820 -0.102 0.000 2.468 307 A HA 0.207 4.527 4.320 -0.000 0.000 0.295 307 A C 0.874 178.406 177.584 -0.088 0.000 0.906 307 A CA 1.398 53.389 52.037 -0.076 0.000 1.156 307 A CB -0.632 18.335 19.000 -0.056 0.000 0.738 307 A HN 1.484 nan 8.150 nan 0.000 0.393 308 L N 3.300 124.477 121.223 -0.076 0.000 2.292 308 L HA 0.501 4.840 4.340 -0.000 0.000 0.284 308 L C 1.022 177.876 176.870 -0.027 0.000 1.065 308 L CA -0.028 54.765 54.840 -0.078 0.000 0.806 308 L CB 1.536 43.550 42.059 -0.076 0.000 1.175 308 L HN 0.919 nan 8.230 nan 0.000 0.431 309 T N -0.494 114.048 114.554 -0.019 0.000 2.912 309 T HA 0.189 4.539 4.350 -0.000 0.000 0.288 309 T C 0.924 175.684 174.700 0.100 0.000 1.030 309 T CA -0.523 61.606 62.100 0.050 0.000 1.020 309 T CB 1.029 69.929 68.868 0.055 0.000 1.056 309 T HN 0.510 nan 8.240 nan 0.000 0.480 310 Y N 2.697 123.017 120.300 0.034 0.000 2.133 310 Y HA -0.288 4.262 4.550 -0.000 0.000 0.279 310 Y C 2.714 178.660 175.900 0.076 0.000 1.209 310 Y CA 3.191 61.322 58.100 0.052 0.000 1.152 310 Y CB -0.660 37.817 38.460 0.029 0.000 0.961 310 Y HN 0.930 nan 8.280 nan 0.000 0.512 311 T N -2.882 111.737 114.554 0.109 0.000 2.857 311 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 311 T C 1.313 176.155 174.700 0.237 0.000 1.048 311 T CA 1.621 63.740 62.100 0.031 0.000 1.139 311 T CB -0.593 68.347 68.868 0.119 0.000 0.874 311 T HN 0.497 nan 8.240 nan 0.000 0.455 312 D N 0.462 120.968 120.400 0.176 0.000 2.269 312 D HA 0.105 4.745 4.640 -0.000 0.000 0.208 312 D C 1.738 178.093 176.300 0.091 0.000 0.963 312 D CA 0.377 54.336 54.000 -0.069 0.000 0.864 312 D CB 0.116 40.693 40.800 -0.372 0.000 0.936 312 D HN 0.310 nan 8.370 nan 0.000 0.505 313 I N 0.009 120.679 120.570 0.168 0.000 3.971 313 I HA 0.221 4.391 4.170 -0.000 0.000 0.303 313 I C 2.068 178.350 176.117 0.276 0.000 1.233 313 I CA 0.282 61.737 61.300 0.259 0.000 1.346 313 I CB -0.582 37.482 38.000 0.105 0.000 1.273 313 I HN -0.066 nan 8.210 nan 0.000 0.448 314 A N 0.846 123.620 122.820 -0.078 0.000 1.927 314 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 314 A C 1.829 179.377 177.584 -0.059 0.000 1.185 314 A CA 1.912 53.758 52.037 -0.318 0.000 0.639 314 A CB -1.219 16.957 19.000 -1.374 0.000 0.820 314 A HN 0.803 nan 8.150 nan 0.000 0.451 315 G N -0.348 108.567 108.800 0.191 0.000 2.246 315 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.273 315 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.273 315 G C -0.153 174.872 174.900 0.207 0.000 1.055 315 G CA 0.604 45.986 45.100 0.470 0.000 0.851 315 G HN 0.835 nan 8.290 nan 0.000 0.500 316 D N 0.521 120.852 120.400 -0.115 0.000 2.374 316 D HA 0.305 4.945 4.640 -0.000 0.000 0.240 316 D C 0.248 176.536 176.300 -0.021 0.000 1.229 316 D CA -1.978 51.977 54.000 -0.075 0.000 0.895 316 D CB 0.968 41.725 40.800 -0.071 0.000 1.046 316 D HN 0.195 nan 8.370 nan 0.000 0.498 317 P HA -0.246 nan 4.420 nan 0.000 0.218 317 P C 1.666 179.025 177.300 0.099 0.000 1.152 317 P CA 0.621 63.815 63.100 0.156 0.000 0.857 317 P CB 0.350 32.103 31.700 0.089 0.000 0.787 318 V N -0.206 119.740 119.914 0.053 0.000 2.295 318 V HA -0.218 3.901 4.120 -0.000 0.000 0.246 318 V C 2.770 178.883 176.094 0.031 0.000 1.049 318 V CA 1.492 63.818 62.300 0.043 0.000 1.024 318 V CB -1.041 30.806 31.823 0.041 0.000 0.648 318 V HN 0.056 nan 8.190 nan 0.000 0.447 319 L N -1.378 119.832 121.223 -0.021 0.000 1.976 319 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 319 L C 2.473 179.332 176.870 -0.019 0.000 1.071 319 L CA 2.173 56.979 54.840 -0.056 0.000 0.746 319 L CB -0.577 41.389 42.059 -0.155 0.000 0.890 319 L HN 0.351 nan 8.230 nan 0.000 0.432 320 Y N -0.344 119.977 120.300 0.035 0.000 2.384 320 Y HA -0.207 4.343 4.550 -0.000 0.000 0.289 320 Y C 2.436 178.333 175.900 -0.005 0.000 1.152 320 Y CA 0.368 58.464 58.100 -0.007 0.000 1.258 320 Y CB -0.858 37.567 38.460 -0.058 0.000 0.979 320 Y HN 0.273 nan 8.280 nan 0.000 0.549 321 G N 1.230 110.121 108.800 0.152 0.000 2.739 321 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.216 321 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.216 321 G C 0.439 175.383 174.900 0.074 0.000 1.298 321 G CA 1.157 46.314 45.100 0.095 0.000 0.804 321 G HN 0.529 nan 8.290 nan 0.000 0.623 322 N N 0.073 118.811 118.700 0.063 0.000 2.976 322 N HA 0.445 5.184 4.740 -0.000 0.000 0.255 322 N C -1.360 174.184 175.510 0.056 0.000 1.312 322 N CA -0.234 52.848 53.050 0.054 0.000 0.897 322 N CB 1.306 39.824 38.487 0.052 0.000 1.184 322 N HN 0.136 nan 8.380 nan 0.000 0.497 323 L N 1.964 123.226 121.223 0.064 0.000 2.491 323 L HA 0.466 4.805 4.340 -0.000 0.000 0.267 323 L C -2.501 174.408 176.870 0.066 0.000 0.971 323 L CA -1.600 53.282 54.840 0.070 0.000 0.857 323 L CB 2.712 44.826 42.059 0.092 0.000 1.226 323 L HN 0.161 nan 8.230 nan 0.000 0.408 324 P HA 0.223 nan 4.420 nan 0.000 0.270 324 P C -2.508 174.825 177.300 0.055 0.000 1.223 324 P CA -1.080 62.044 63.100 0.039 0.000 0.785 324 P CB -0.439 31.277 31.700 0.027 0.000 0.923 325 P HA -0.065 nan 4.420 nan 0.000 0.268 325 P C 0.332 177.675 177.300 0.072 0.000 1.171 325 P CA 0.874 64.005 63.100 0.053 0.000 0.761 325 P CB 0.367 32.092 31.700 0.043 0.000 0.786 326 R N 1.785 122.341 120.500 0.094 0.000 2.607 326 R HA 0.281 4.621 4.340 -0.000 0.000 0.261 326 R C 0.356 176.716 176.300 0.100 0.000 1.051 326 R CA -0.624 55.545 56.100 0.115 0.000 1.110 326 R CB 0.937 31.340 30.300 0.171 0.000 1.158 326 R HN 0.489 nan 8.270 nan 0.000 0.543 327 E N 2.202 122.452 120.200 0.083 0.000 2.884 327 E HA 0.183 4.533 4.350 -0.000 0.000 0.221 327 E C 0.045 176.651 176.600 0.010 0.000 1.137 327 E CA -0.229 56.202 56.400 0.051 0.000 1.160 327 E CB 0.281 29.994 29.700 0.023 0.000 1.385 327 E HN 0.417 nan 8.360 nan 0.000 0.442 328 I N 1.232 121.824 120.570 0.037 0.000 3.332 328 I HA -0.140 4.030 4.170 -0.000 0.000 0.280 328 I C 0.705 176.579 176.117 -0.404 0.000 1.285 328 I CA 0.826 62.102 61.300 -0.041 0.000 1.347 328 I CB 0.455 38.523 38.000 0.114 0.000 1.353 328 I HN 0.305 nan 8.210 nan 0.000 0.611 329 S N 4.280 119.732 115.700 -0.413 0.000 2.619 329 S HA 0.286 4.756 4.470 -0.000 0.000 0.280 329 S C 0.542 174.929 174.600 -0.356 0.000 1.150 329 S CA -0.892 57.029 58.200 -0.464 0.000 0.978 329 S CB 1.707 64.785 63.200 -0.204 0.000 1.041 329 S HN 0.560 nan 8.310 nan 0.000 0.485 330 M N 2.364 121.764 119.600 -0.333 0.000 2.208 330 M HA -0.250 4.230 4.480 -0.000 0.000 0.248 330 M C 1.875 178.219 176.300 0.074 0.000 1.097 330 M CA 2.304 57.624 55.300 0.033 0.000 1.057 330 M CB -1.495 31.160 32.600 0.093 0.000 1.357 330 M HN 0.943 nan 8.290 nan 0.000 0.398 331 K N 0.246 120.640 120.400 -0.009 0.000 2.362 331 K HA -0.137 4.182 4.320 -0.000 0.000 0.200 331 K C 0.801 177.390 176.600 -0.018 0.000 1.046 331 K CA 1.286 57.572 56.287 -0.002 0.000 0.952 331 K CB 0.066 32.546 32.500 -0.033 0.000 0.753 331 K HN 0.237 nan 8.250 nan 0.000 0.466 332 D N -0.087 120.298 120.400 -0.025 0.000 2.349 332 D HA -0.029 4.611 4.640 -0.000 0.000 0.224 332 D C 0.612 176.913 176.300 0.001 0.000 1.029 332 D CA 0.647 54.617 54.000 -0.051 0.000 0.879 332 D CB 0.780 41.603 40.800 0.038 0.000 0.906 332 D HN 0.202 nan 8.370 nan 0.000 0.528 333 V N -3.074 116.850 119.914 0.018 0.000 3.544 333 V HA 0.349 4.468 4.120 -0.000 0.000 0.298 333 V C -0.161 175.729 176.094 -0.340 0.000 1.580 333 V CA -0.562 61.689 62.300 -0.082 0.000 1.122 333 V CB -0.541 31.288 31.823 0.009 0.000 0.951 333 V HN -0.149 nan 8.190 nan 0.000 0.448 334 F N 0.645 120.560 119.950 -0.058 0.000 2.588 334 F HA 0.628 5.154 4.527 -0.000 0.000 0.310 334 F C 1.189 176.933 175.800 -0.093 0.000 1.082 334 F CA -1.153 56.782 58.000 -0.109 0.000 0.929 334 F CB 2.445 41.335 39.000 -0.183 0.000 1.254 334 F HN -0.101 nan 8.300 nan 0.000 0.455 335 R N 0.618 121.225 120.500 0.178 0.000 2.249 335 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 335 R C -0.185 176.128 176.300 0.022 0.000 1.121 335 R CA 1.912 58.043 56.100 0.052 0.000 0.997 335 R CB -0.230 30.078 30.300 0.014 0.000 0.867 335 R HN 0.468 nan 8.270 nan 0.000 0.465 336 S N -1.678 114.035 115.700 0.023 0.000 2.865 336 S HA 0.347 4.817 4.470 -0.000 0.000 0.240 336 S C 0.078 174.658 174.600 -0.033 0.000 0.795 336 S CA -0.527 57.664 58.200 -0.014 0.000 1.073 336 S CB 0.521 63.704 63.200 -0.027 0.000 1.393 336 S HN 0.413 nan 8.310 nan 0.000 0.491 337 G N 1.014 109.813 108.800 -0.001 0.000 2.594 337 G HA2 0.361 4.321 3.960 -0.000 0.000 0.243 337 G HA3 0.361 4.321 3.960 -0.000 0.000 0.243 337 G C -0.492 174.391 174.900 -0.028 0.000 1.229 337 G CA -0.216 44.871 45.100 -0.022 0.000 0.843 337 G HN 0.302 nan 8.290 nan 0.000 0.578 338 D N 0.644 121.023 120.400 -0.036 0.000 2.435 338 D HA 0.034 4.674 4.640 -0.000 0.000 0.230 338 D C 1.792 178.073 176.300 -0.032 0.000 1.215 338 D CA 0.140 54.122 54.000 -0.030 0.000 0.947 338 D CB 0.639 41.424 40.800 -0.024 0.000 1.048 338 D HN 0.240 nan 8.370 nan 0.000 0.512 339 S N 2.631 118.310 115.700 -0.035 0.000 2.441 339 S HA -0.269 4.201 4.470 -0.000 0.000 0.242 339 S C 1.923 176.495 174.600 -0.047 0.000 1.018 339 S CA 1.952 60.124 58.200 -0.047 0.000 0.988 339 S CB -0.258 62.917 63.200 -0.041 0.000 0.778 339 S HN 0.477 nan 8.310 nan 0.000 0.498 340 S N 0.417 116.097 115.700 -0.032 0.000 2.399 340 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 340 S C 0.533 175.118 174.600 -0.026 0.000 1.022 340 S CA 0.552 58.737 58.200 -0.024 0.000 0.983 340 S CB -0.417 62.775 63.200 -0.013 0.000 0.803 340 S HN 0.556 nan 8.310 nan 0.000 0.480 341 K N 2.575 122.959 120.400 -0.027 0.000 2.276 341 K HA 0.384 4.704 4.320 -0.000 0.000 0.285 341 K C -0.427 176.123 176.600 -0.084 0.000 1.062 341 K CA -0.106 56.170 56.287 -0.018 0.000 0.918 341 K CB 1.203 33.718 32.500 0.025 0.000 1.055 341 K HN 0.427 nan 8.250 nan 0.000 0.477 342 K N 3.066 123.414 120.400 -0.087 0.000 2.328 342 K HA 0.582 4.902 4.320 -0.000 0.000 0.246 342 K C -0.649 175.892 176.600 -0.099 0.000 0.955 342 K CA -0.993 55.173 56.287 -0.201 0.000 0.817 342 K CB 1.545 33.965 32.500 -0.133 0.000 1.208 342 K HN 0.339 nan 8.250 nan 0.000 0.432 343 F N -1.361 118.601 119.950 0.019 0.000 2.664 343 F HA 0.619 5.146 4.527 -0.000 0.000 0.329 343 F C -0.732 175.051 175.800 -0.028 0.000 1.090 343 F CA -1.619 56.366 58.000 -0.025 0.000 0.978 343 F CB 0.887 39.879 39.000 -0.013 0.000 1.378 343 F HN 0.224 nan 8.300 nan 0.000 0.495 344 K N 1.573 122.135 120.400 0.270 0.000 2.235 344 K HA 0.630 4.950 4.320 -0.000 0.000 0.266 344 K C -1.021 175.656 176.600 0.127 0.000 0.980 344 K CA -0.465 55.914 56.287 0.154 0.000 0.849 344 K CB 1.911 34.438 32.500 0.045 0.000 1.098 344 K HN 0.588 nan 8.250 nan 0.000 0.445 345 I N 1.430 122.078 120.570 0.131 0.000 2.863 345 I HA 0.352 4.522 4.170 -0.000 0.000 0.311 345 I C -0.380 175.740 176.117 0.004 0.000 1.026 345 I CA -1.050 60.279 61.300 0.049 0.000 1.077 345 I CB 2.035 40.086 38.000 0.085 0.000 1.262 345 I HN 0.651 nan 8.210 nan 0.000 0.461 346 A N 3.407 126.191 122.820 -0.059 0.000 2.343 346 A HA 0.217 4.537 4.320 -0.000 0.000 0.305 346 A C 0.942 178.433 177.584 -0.154 0.000 1.308 346 A CA -0.267 51.728 52.037 -0.070 0.000 0.949 346 A CB 0.523 19.476 19.000 -0.079 0.000 1.148 346 A HN 0.852 nan 8.150 nan 0.000 0.545 347 E N 2.974 123.142 120.200 -0.054 0.000 2.571 347 E HA -0.302 4.047 4.350 -0.000 0.000 0.249 347 E C 1.749 178.083 176.600 -0.444 0.000 1.061 347 E CA 2.994 59.398 56.400 0.006 0.000 1.264 347 E CB -0.698 29.122 29.700 0.200 0.000 1.145 347 E HN 0.772 nan 8.360 nan 0.000 0.484 348 G N -1.243 107.093 108.800 -0.774 0.000 2.813 348 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.209 348 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.209 348 G C 1.270 175.384 174.900 -1.311 0.000 1.150 348 G CA 0.584 44.688 45.100 -1.661 0.000 0.785 348 G HN 0.243 nan 8.290 nan 0.000 0.535 349 Q N 0.707 119.979 119.800 -0.880 0.000 2.250 349 Q HA -0.208 4.132 4.340 -0.000 0.000 0.215 349 Q C 2.218 177.996 176.000 -0.372 0.000 1.002 349 Q CA 2.164 57.667 55.803 -0.500 0.000 0.910 349 Q CB -0.396 28.152 28.738 -0.317 0.000 0.939 349 Q HN 0.823 nan 8.270 nan 0.000 0.416 350 W N -1.712 119.495 121.300 -0.154 0.000 2.374 350 W HA -0.120 4.540 4.660 -0.000 0.000 0.288 350 W C 0.866 177.351 176.519 -0.057 0.000 1.218 350 W CA 0.329 57.612 57.345 -0.104 0.000 1.245 350 W CB -1.107 28.250 29.460 -0.173 0.000 1.126 350 W HN 0.191 nan 8.180 nan 0.000 0.545 351 Y N 0.786 121.071 120.300 -0.024 0.000 2.676 351 Y HA 0.234 4.784 4.550 -0.000 0.000 0.331 351 Y C 1.853 177.712 175.900 -0.068 0.000 1.128 351 Y CA 0.225 58.323 58.100 -0.004 0.000 1.360 351 Y CB -0.196 38.216 38.460 -0.079 0.000 1.176 351 Y HN -0.143 nan 8.280 nan 0.000 0.518 352 R N -1.174 119.383 120.500 0.095 0.000 2.526 352 R HA 0.087 4.427 4.340 -0.000 0.000 0.346 352 R C -1.185 175.202 176.300 0.145 0.000 0.926 352 R CA -0.114 56.023 56.100 0.061 0.000 1.147 352 R CB 0.892 31.177 30.300 -0.026 0.000 1.629 352 R HN 0.222 nan 8.270 nan 0.000 0.516 353 Y N -0.223 120.094 120.300 0.029 0.000 2.553 353 Y HA 0.675 5.225 4.550 -0.000 0.000 0.347 353 Y C -1.876 174.065 175.900 0.068 0.000 1.019 353 Y CA -1.227 56.897 58.100 0.040 0.000 1.032 353 Y CB 2.047 40.526 38.460 0.031 0.000 1.284 353 Y HN -0.081 nan 8.280 nan 0.000 0.466 354 A N 6.194 128.452 122.820 -0.938 0.000 2.457 354 A HA 0.630 4.950 4.320 -0.000 0.000 0.283 354 A C -3.105 173.841 177.584 -1.064 0.000 1.166 354 A CA -1.658 49.927 52.037 -0.753 0.000 0.740 354 A CB 0.433 19.260 19.000 -0.288 0.000 1.181 354 A HN 0.475 nan 8.150 nan 0.000 0.446 355 P HA 0.279 nan 4.420 nan 0.000 0.272 355 P C 0.455 177.714 177.300 -0.068 0.000 1.223 355 P CA 0.117 63.051 63.100 -0.276 0.000 0.784 355 P CB 0.931 32.690 31.700 0.098 0.000 0.923 356 S N 0.714 116.463 115.700 0.082 0.000 2.617 356 S HA 0.285 4.754 4.470 -0.000 0.000 0.259 356 S C -0.689 174.018 174.600 0.179 0.000 1.301 356 S CA 0.165 58.433 58.200 0.114 0.000 0.984 356 S CB -0.137 63.154 63.200 0.153 0.000 0.954 356 S HN 0.496 nan 8.310 nan 0.000 0.572 357 Y N 0.624 120.915 120.300 -0.014 0.000 2.361 357 Y HA 0.522 5.072 4.550 -0.000 0.000 0.328 357 Y C -1.558 174.285 175.900 -0.095 0.000 1.044 357 Y CA -1.318 56.757 58.100 -0.042 0.000 1.085 357 Y CB 0.639 39.078 38.460 -0.034 0.000 1.194 357 Y HN 0.260 nan 8.280 nan 0.000 0.438 358 V N 5.910 125.723 119.914 -0.168 0.000 2.304 358 V HA 0.273 4.393 4.120 -0.000 0.000 0.278 358 V C 0.276 176.133 176.094 -0.395 0.000 1.018 358 V CA -0.764 61.221 62.300 -0.525 0.000 0.814 358 V CB 1.004 32.405 31.823 -0.702 0.000 1.021 358 V HN 0.877 nan 8.190 nan 0.000 0.440 359 S N 7.907 123.254 115.700 -0.588 0.000 2.563 359 S HA 0.080 4.550 4.470 -0.000 0.000 0.294 359 S C -0.430 174.144 174.600 -0.042 0.000 1.279 359 S CA -0.505 57.581 58.200 -0.190 0.000 1.069 359 S CB 0.739 63.835 63.200 -0.174 0.000 0.828 359 S HN 0.644 nan 8.310 nan 0.000 0.497 360 P HA -0.291 nan 4.420 nan 0.000 0.222 360 P C 1.381 178.682 177.300 0.002 0.000 1.154 360 P CA 2.149 65.281 63.100 0.053 0.000 0.874 360 P CB -0.350 31.384 31.700 0.057 0.000 0.787 361 A N -0.613 122.126 122.820 -0.134 0.000 1.896 361 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 361 A C 2.218 179.609 177.584 -0.322 0.000 1.206 361 A CA 2.257 54.136 52.037 -0.264 0.000 0.647 361 A CB -1.966 16.781 19.000 -0.421 0.000 0.828 361 A HN 0.226 nan 8.150 nan 0.000 0.455 362 Y N -1.561 118.602 120.300 -0.227 0.000 2.242 362 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 362 Y C 2.303 178.116 175.900 -0.146 0.000 1.137 362 Y CA 1.064 58.946 58.100 -0.363 0.000 1.181 362 Y CB -0.940 37.088 38.460 -0.720 0.000 0.989 362 Y HN 0.613 nan 8.280 nan 0.000 0.527 363 H N 1.729 120.788 119.070 -0.019 0.000 2.203 363 H HA -0.238 4.318 4.556 -0.000 0.000 0.252 363 H C 1.022 176.382 175.328 0.053 0.000 1.130 363 H CA 2.248 58.304 56.048 0.013 0.000 1.320 363 H CB -0.787 28.976 29.762 0.003 0.000 1.594 363 H HN 0.212 nan 8.280 nan 0.000 0.653 364 L N -0.032 121.014 121.223 -0.294 0.000 2.998 364 L HA 0.375 4.714 4.340 -0.000 0.000 0.234 364 L C -0.306 176.533 176.870 -0.051 0.000 1.350 364 L CA -0.043 54.614 54.840 -0.305 0.000 1.202 364 L CB -1.266 40.573 42.059 -0.367 0.000 1.583 364 L HN 0.139 nan 8.230 nan 0.000 0.456 365 L N -0.524 120.747 121.223 0.080 0.000 2.304 365 L HA 0.592 4.932 4.340 -0.000 0.000 0.268 365 L C 0.108 177.138 176.870 0.267 0.000 1.010 365 L CA -0.643 54.312 54.840 0.191 0.000 0.813 365 L CB 2.091 44.344 42.059 0.323 0.000 1.315 365 L HN 0.196 nan 8.230 nan 0.000 0.445 366 E N -0.435 119.913 120.200 0.247 0.000 2.151 366 E HA 0.478 4.827 4.350 -0.000 0.000 0.275 366 E C 0.096 176.789 176.600 0.154 0.000 0.936 366 E CA 0.233 56.746 56.400 0.189 0.000 0.777 366 E CB 1.356 31.120 29.700 0.106 0.000 1.108 366 E HN 0.802 nan 8.360 nan 0.000 0.401 367 G N 3.497 112.365 108.800 0.113 0.000 2.148 367 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.157 367 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.157 367 G C -0.662 174.036 174.900 -0.336 0.000 1.012 367 G CA -0.709 44.320 45.100 -0.119 0.000 0.677 367 G HN 0.398 nan 8.290 nan 0.000 0.506 368 F N 0.998 120.924 119.950 -0.039 0.000 2.426 368 F HA 0.484 5.011 4.527 -0.000 0.000 0.348 368 F C -1.137 174.437 175.800 -0.377 0.000 1.124 368 F CA -2.430 55.419 58.000 -0.251 0.000 1.008 368 F CB 2.130 41.114 39.000 -0.027 0.000 1.139 368 F HN -0.139 nan 8.300 nan 0.000 0.452 369 P HA -0.089 nan 4.420 nan 0.000 0.269 369 P C -0.079 177.099 177.300 -0.204 0.000 1.376 369 P CA 0.442 63.290 63.100 -0.420 0.000 0.775 369 P CB -0.654 30.246 31.700 -1.333 0.000 1.345 370 F N 0.148 120.175 119.950 0.129 0.000 2.539 370 F HA 0.084 4.611 4.527 -0.000 0.000 0.340 370 F C 1.786 177.696 175.800 0.185 0.000 1.185 370 F CA -0.661 57.429 58.000 0.150 0.000 1.333 370 F CB 0.175 39.236 39.000 0.102 0.000 1.152 370 F HN -0.247 nan 8.300 nan 0.000 0.602 371 I N 2.819 123.629 120.570 0.401 0.000 2.347 371 I HA -0.039 4.131 4.170 -0.000 0.000 0.294 371 I C 1.045 177.288 176.117 0.209 0.000 1.090 371 I CA -0.185 61.277 61.300 0.270 0.000 1.314 371 I CB 0.759 38.930 38.000 0.284 0.000 1.423 371 I HN 0.678 nan 8.210 nan 0.000 0.503 372 Q N 4.512 124.414 119.800 0.170 0.000 1.857 372 Q HA -0.111 4.229 4.340 -0.000 0.000 0.237 372 Q C 0.416 176.457 176.000 0.068 0.000 1.004 372 Q CA 1.479 57.381 55.803 0.164 0.000 0.881 372 Q CB 0.010 28.846 28.738 0.163 0.000 0.946 372 Q HN 0.559 nan 8.270 nan 0.000 0.421 373 E N 1.121 121.328 120.200 0.011 0.000 2.250 373 E HA 0.332 4.681 4.350 -0.000 0.000 0.269 373 E C -2.088 174.355 176.600 -0.262 0.000 1.018 373 E CA -1.965 54.378 56.400 -0.096 0.000 0.873 373 E CB 0.583 30.251 29.700 -0.054 0.000 1.134 373 E HN 0.195 nan 8.360 nan 0.000 0.403 374 P HA 0.225 nan 4.420 nan 0.000 0.278 374 P C -2.407 174.570 177.300 -0.538 0.000 1.238 374 P CA -1.197 61.314 63.100 -0.982 0.000 0.794 374 P CB -0.233 30.326 31.700 -1.902 0.000 0.955 375 P HA -0.091 nan 4.420 nan 0.000 0.273 375 P C 0.745 177.985 177.300 -0.099 0.000 1.237 375 P CA 0.268 63.312 63.100 -0.093 0.000 0.813 375 P CB 0.134 31.911 31.700 0.128 0.000 0.930 376 S N -1.872 113.834 115.700 0.009 0.000 3.325 376 S HA 0.228 4.698 4.470 -0.000 0.000 0.254 376 S C 1.434 176.066 174.600 0.053 0.000 1.084 376 S CA 0.335 58.539 58.200 0.007 0.000 0.786 376 S CB -1.015 62.187 63.200 0.003 0.000 0.849 376 S HN 0.586 nan 8.310 nan 0.000 0.483 377 G N 2.239 111.087 108.800 0.080 0.000 2.199 377 G HA2 0.210 4.170 3.960 -0.000 0.000 0.364 377 G HA3 0.210 4.170 3.960 -0.000 0.000 0.364 377 G C -0.203 174.764 174.900 0.112 0.000 1.465 377 G CA 0.643 45.797 45.100 0.090 0.000 1.049 377 G HN 0.454 nan 8.290 nan 0.000 0.522 378 D N -1.755 118.720 120.400 0.126 0.000 2.466 378 D HA 0.207 4.846 4.640 -0.000 0.000 0.262 378 D C 1.216 177.635 176.300 0.198 0.000 1.177 378 D CA -0.754 53.329 54.000 0.139 0.000 1.035 378 D CB 1.172 42.042 40.800 0.117 0.000 1.105 378 D HN 0.065 nan 8.370 nan 0.000 0.551 379 L N 1.002 122.335 121.223 0.184 0.000 2.786 379 L HA 0.000 4.340 4.340 -0.000 0.000 0.250 379 L C 1.296 178.405 176.870 0.398 0.000 1.151 379 L CA 1.176 56.146 54.840 0.216 0.000 0.910 379 L CB -0.518 41.539 42.059 -0.004 0.000 1.082 379 L HN 0.408 nan 8.230 nan 0.000 0.433 380 Q N -2.030 117.984 119.800 0.358 0.000 2.652 380 Q HA -0.022 4.318 4.340 -0.000 0.000 0.211 380 Q C 1.720 177.873 176.000 0.254 0.000 0.858 380 Q CA -0.222 55.802 55.803 0.369 0.000 0.895 380 Q CB -0.095 28.813 28.738 0.284 0.000 1.194 380 Q HN 0.270 nan 8.270 nan 0.000 0.645 381 E N 1.079 121.403 120.200 0.206 0.000 2.160 381 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 381 E C 1.960 178.693 176.600 0.222 0.000 0.991 381 E CA 1.037 57.541 56.400 0.174 0.000 0.810 381 E CB 0.095 29.878 29.700 0.139 0.000 0.742 381 E HN 0.275 nan 8.360 nan 0.000 0.466 382 R N -0.270 120.395 120.500 0.276 0.000 2.062 382 R HA -0.057 4.282 4.340 -0.000 0.000 0.229 382 R C 2.480 179.056 176.300 0.460 0.000 1.128 382 R CA 1.087 57.413 56.100 0.376 0.000 0.960 382 R CB -0.120 30.428 30.300 0.415 0.000 0.855 382 R HN 0.025 nan 8.270 nan 0.000 0.432 383 V N 1.848 121.994 119.914 0.387 0.000 2.295 383 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 383 V C 1.542 177.751 176.094 0.191 0.000 1.049 383 V CA 1.238 63.725 62.300 0.311 0.000 1.024 383 V CB -0.364 31.692 31.823 0.388 0.000 0.648 383 V HN 0.152 nan 8.190 nan 0.000 0.447 384 L N -0.761 120.551 121.223 0.147 0.000 2.473 384 L HA 0.146 4.486 4.340 -0.000 0.000 0.265 384 L C -0.072 176.797 176.870 -0.002 0.000 1.243 384 L CA 0.337 55.210 54.840 0.056 0.000 0.822 384 L CB 0.160 42.266 42.059 0.078 0.000 1.101 384 L HN 0.090 nan 8.230 nan 0.000 0.507 385 I N 0.856 121.393 120.570 -0.054 0.000 2.377 385 I HA 0.275 4.445 4.170 -0.000 0.000 0.293 385 I C 0.155 176.329 176.117 0.096 0.000 0.987 385 I CA -0.060 61.206 61.300 -0.056 0.000 1.185 385 I CB 1.251 39.197 38.000 -0.090 0.000 1.341 385 I HN 0.374 nan 8.210 nan 0.000 0.455 386 R N 5.184 125.773 120.500 0.149 0.000 2.235 386 R HA 0.136 4.476 4.340 -0.000 0.000 0.338 386 R C 1.106 177.498 176.300 0.154 0.000 1.087 386 R CA -0.335 55.863 56.100 0.164 0.000 0.948 386 R CB 0.281 30.688 30.300 0.177 0.000 1.099 386 R HN 0.710 nan 8.270 nan 0.000 0.483 387 H N 2.834 121.862 119.070 -0.069 0.000 2.489 387 H HA -0.120 4.436 4.556 -0.000 0.000 0.293 387 H C 0.469 175.758 175.328 -0.065 0.000 1.066 387 H CA 1.612 57.657 56.048 -0.006 0.000 1.305 387 H CB -0.084 29.654 29.762 -0.039 0.000 1.386 387 H HN 0.688 nan 8.280 nan 0.000 0.551 388 H N 1.017 119.917 119.070 -0.284 0.000 2.387 388 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 388 H C 1.534 176.767 175.328 -0.158 0.000 1.090 388 H CA 1.143 57.005 56.048 -0.309 0.000 1.332 388 H CB 0.036 29.703 29.762 -0.158 0.000 1.386 388 H HN 0.357 nan 8.280 nan 0.000 0.516 389 D N 0.214 120.577 120.400 -0.062 0.000 2.239 389 D HA -0.193 4.447 4.640 -0.000 0.000 0.202 389 D C 1.157 177.285 176.300 -0.286 0.000 0.993 389 D CA 1.333 55.211 54.000 -0.203 0.000 0.874 389 D CB -0.275 40.328 40.800 -0.329 0.000 0.922 389 D HN 0.587 nan 8.370 nan 0.000 0.464 390 Y N 0.198 120.576 120.300 0.130 0.000 2.510 390 Y HA 0.029 4.579 4.550 -0.000 0.000 0.273 390 Y C 1.875 177.882 175.900 0.177 0.000 1.119 390 Y CA -0.190 58.029 58.100 0.198 0.000 1.286 390 Y CB 0.281 38.919 38.460 0.296 0.000 1.061 390 Y HN -0.194 nan 8.280 nan 0.000 0.542 391 D N 0.668 121.135 120.400 0.112 0.000 2.203 391 D HA -0.260 4.379 4.640 -0.000 0.000 0.199 391 D C 2.053 178.487 176.300 0.223 0.000 0.997 391 D CA 1.273 55.294 54.000 0.035 0.000 0.863 391 D CB -0.232 40.563 40.800 -0.008 0.000 0.928 391 D HN 0.417 nan 8.370 nan 0.000 0.458 392 Q N 0.332 120.260 119.800 0.214 0.000 2.234 392 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 392 Q C 1.267 177.413 176.000 0.242 0.000 0.980 392 Q CA 1.183 57.103 55.803 0.195 0.000 0.869 392 Q CB -0.110 28.713 28.738 0.142 0.000 0.912 392 Q HN 0.351 nan 8.270 nan 0.000 0.436 393 C N 0.770 120.300 119.300 0.382 0.000 2.524 393 C HA 0.374 4.834 4.460 -0.000 0.000 0.301 393 C C -0.277 174.664 174.990 -0.082 0.000 1.296 393 C CA -0.862 58.217 59.018 0.102 0.000 1.683 393 C CB -1.798 25.858 27.740 -0.141 0.000 1.764 393 C HN 0.160 nan 8.230 nan 0.000 0.597 394 F N 0.029 120.000 119.950 0.035 0.000 2.547 394 F HA 0.358 4.885 4.527 -0.000 0.000 0.316 394 F C 1.045 176.857 175.800 0.020 0.000 1.121 394 F CA -1.128 56.891 58.000 0.031 0.000 0.911 394 F CB 1.070 40.101 39.000 0.052 0.000 1.179 394 F HN -0.160 nan 8.300 nan 0.000 0.443 395 Q N 0.920 120.810 119.800 0.150 0.000 2.368 395 Q HA -0.073 4.267 4.340 -0.000 0.000 0.210 395 Q C -0.035 176.032 176.000 0.111 0.000 0.982 395 Q CA 1.262 57.121 55.803 0.092 0.000 0.884 395 Q CB 0.207 28.975 28.738 0.051 0.000 0.933 395 Q HN 0.527 nan 8.270 nan 0.000 0.460 396 S N -2.082 113.717 115.700 0.165 0.000 2.596 396 S HA 0.169 4.638 4.470 -0.000 0.000 0.305 396 S C -0.812 173.842 174.600 0.090 0.000 1.086 396 S CA -0.933 57.332 58.200 0.109 0.000 0.909 396 S CB 1.120 64.363 63.200 0.072 0.000 1.106 396 S HN -0.099 nan 8.310 nan 0.000 0.450 397 V N 5.733 125.662 119.914 0.024 0.000 3.039 397 V HA 0.291 4.411 4.120 -0.000 0.000 0.369 397 V C 1.939 178.011 176.094 -0.036 0.000 1.344 397 V CA 0.041 62.308 62.300 -0.055 0.000 1.270 397 V CB 0.061 31.815 31.823 -0.115 0.000 1.284 397 V HN 0.924 nan 8.190 nan 0.000 0.518 398 Q N 0.476 120.275 119.800 -0.002 0.000 2.167 398 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 398 Q C 1.292 177.285 176.000 -0.012 0.000 0.970 398 Q CA 1.194 56.998 55.803 0.002 0.000 0.855 398 Q CB 0.261 29.007 28.738 0.014 0.000 0.911 398 Q HN 0.579 nan 8.270 nan 0.000 0.438 399 L N 1.230 122.437 121.223 -0.027 0.000 3.141 399 L HA 0.234 4.574 4.340 -0.000 0.000 0.263 399 L C -0.393 176.402 176.870 -0.125 0.000 1.312 399 L CA -0.244 54.566 54.840 -0.051 0.000 1.012 399 L CB 0.162 42.210 42.059 -0.019 0.000 1.408 399 L HN 0.267 nan 8.230 nan 0.000 0.559 400 L N -1.606 119.520 121.223 -0.161 0.000 7.603 400 L HA -0.431 3.909 4.340 -0.000 0.000 0.092 400 L C 1.166 177.868 176.870 -0.280 0.000 1.252 400 L CA 0.863 55.523 54.840 -0.299 0.000 1.482 400 L CB -0.481 41.303 42.059 -0.458 0.000 2.830 400 L HN 0.375 nan 8.230 nan 0.000 1.159 401 Q N -0.265 119.322 119.800 -0.356 0.000 2.084 401 Q HA -0.038 4.302 4.340 -0.000 0.000 0.194 401 Q C 0.040 176.052 176.000 0.019 0.000 0.969 401 Q CA 2.049 57.670 55.803 -0.303 0.000 0.829 401 Q CB 0.231 28.768 28.738 -0.336 0.000 0.904 401 Q HN 0.669 nan 8.270 nan 0.000 0.464 402 W N 2.456 123.710 121.300 -0.076 0.000 2.538 402 W HA 0.532 5.192 4.660 -0.000 0.000 0.322 402 W C -1.264 175.242 176.519 -0.021 0.000 1.028 402 W CA -1.126 56.204 57.345 -0.025 0.000 1.228 402 W CB 0.125 29.547 29.460 -0.064 0.000 1.356 402 W HN 0.070 nan 8.180 nan 0.000 0.452 403 N N 1.938 120.708 118.700 0.117 0.000 2.432 403 N HA 0.684 5.424 4.740 -0.000 0.000 0.292 403 N C -1.326 174.341 175.510 0.261 0.000 1.193 403 N CA -0.743 52.331 53.050 0.040 0.000 0.878 403 N CB 2.196 40.702 38.487 0.032 0.000 1.252 403 N HN 0.411 nan 8.380 nan 0.000 0.520 404 S N 0.162 116.002 115.700 0.234 0.000 2.570 404 S HA 0.195 4.665 4.470 -0.000 0.000 0.286 404 S C -2.037 172.661 174.600 0.165 0.000 1.143 404 S CA -0.929 57.420 58.200 0.248 0.000 0.921 404 S CB 0.914 64.318 63.200 0.340 0.000 1.108 404 S HN 0.590 nan 8.310 nan 0.000 0.456 405 Q N 2.762 122.622 119.800 0.100 0.000 2.245 405 Q HA 0.780 5.120 4.340 -0.000 0.000 0.256 405 Q C -0.117 175.778 176.000 -0.176 0.000 0.942 405 Q CA -0.965 54.777 55.803 -0.101 0.000 0.896 405 Q CB 1.369 30.079 28.738 -0.047 0.000 1.272 405 Q HN 1.315 nan 8.270 nan 0.000 0.442 406 V N -1.949 117.724 119.914 -0.402 0.000 3.023 406 V HA 0.537 4.657 4.120 -0.000 0.000 0.294 406 V C -0.933 174.794 176.094 -0.611 0.000 1.324 406 V CA -1.129 60.877 62.300 -0.489 0.000 0.979 406 V CB 1.991 33.440 31.823 -0.624 0.000 1.093 406 V HN 0.771 nan 8.190 nan 0.000 0.434 407 K N 2.594 122.695 120.400 -0.498 0.000 2.240 407 K HA 0.603 4.923 4.320 -0.000 0.000 0.271 407 K C -1.468 174.879 176.600 -0.421 0.000 1.018 407 K CA -0.677 55.370 56.287 -0.399 0.000 0.874 407 K CB 0.905 33.262 32.500 -0.238 0.000 1.098 407 K HN 0.635 nan 8.250 nan 0.000 0.458 408 F N 3.859 123.592 119.950 -0.362 0.000 2.515 408 F HA 0.174 4.701 4.527 -0.000 0.000 0.353 408 F C 0.376 175.989 175.800 -0.311 0.000 1.213 408 F CA -0.685 57.083 58.000 -0.387 0.000 1.194 408 F CB 0.096 38.655 39.000 -0.735 0.000 1.488 408 F HN 0.396 nan 8.300 nan 0.000 0.619 409 N N 2.808 121.479 118.700 -0.049 0.000 2.406 409 N HA 0.103 4.843 4.740 -0.000 0.000 0.269 409 N C -0.722 174.747 175.510 -0.068 0.000 1.210 409 N CA 0.190 53.203 53.050 -0.062 0.000 0.966 409 N CB 1.012 39.451 38.487 -0.080 0.000 1.293 409 N HN 0.126 nan 8.380 nan 0.000 0.491 410 V N 1.886 121.766 119.914 -0.056 0.000 2.407 410 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 410 V C 0.440 176.454 176.094 -0.134 0.000 1.018 410 V CA -0.705 61.519 62.300 -0.126 0.000 0.842 410 V CB 1.734 33.544 31.823 -0.022 0.000 0.996 410 V HN 0.586 nan 8.190 nan 0.000 0.426 411 T N 2.934 117.351 114.554 -0.227 0.000 2.940 411 T HA 0.843 5.193 4.350 -0.000 0.000 0.288 411 T C -0.984 173.539 174.700 -0.296 0.000 1.033 411 T CA -0.663 61.292 62.100 -0.241 0.000 1.033 411 T CB 1.965 70.654 68.868 -0.298 0.000 1.079 411 T HN 0.331 nan 8.240 nan 0.000 0.496 412 V N 2.960 122.697 119.914 -0.295 0.000 2.612 412 V HA 0.314 4.434 4.120 -0.000 0.000 0.301 412 V C -1.504 174.442 176.094 -0.246 0.000 1.059 412 V CA -1.060 61.134 62.300 -0.177 0.000 0.886 412 V CB 1.570 33.392 31.823 -0.002 0.000 1.007 412 V HN 0.959 nan 8.190 nan 0.000 0.426 413 Y N 5.252 125.590 120.300 0.064 0.000 2.600 413 Y HA 0.596 5.145 4.550 -0.000 0.000 0.351 413 Y C 0.648 176.572 175.900 0.039 0.000 1.042 413 Y CA -0.206 57.941 58.100 0.079 0.000 1.333 413 Y CB 0.361 38.859 38.460 0.063 0.000 1.172 413 Y HN 0.741 nan 8.280 nan 0.000 0.517 414 R N 1.283 121.820 120.500 0.061 0.000 2.987 414 R HA 0.594 4.934 4.340 -0.000 0.000 0.248 414 R C -1.565 174.727 176.300 -0.014 0.000 1.264 414 R CA -1.031 55.030 56.100 -0.066 0.000 1.026 414 R CB 1.445 31.583 30.300 -0.271 0.000 1.286 414 R HN 0.406 nan 8.270 nan 0.000 0.483 415 N N 0.862 119.537 118.700 -0.042 0.000 2.480 415 N HA 0.378 5.118 4.740 -0.000 0.000 0.289 415 N C -1.756 173.768 175.510 0.023 0.000 1.073 415 N CA -0.358 52.720 53.050 0.047 0.000 0.885 415 N CB 1.474 39.998 38.487 0.062 0.000 1.421 415 N HN 0.539 nan 8.380 nan 0.000 0.503 416 L N 2.967 124.250 121.223 0.100 0.000 2.388 416 L HA 0.629 4.969 4.340 -0.000 0.000 0.264 416 L C -1.922 175.018 176.870 0.117 0.000 0.998 416 L CA -1.686 53.214 54.840 0.101 0.000 0.817 416 L CB 2.108 44.241 42.059 0.125 0.000 1.338 416 L HN 0.371 nan 8.230 nan 0.000 0.414 417 P HA 0.184 nan 4.420 nan 0.000 0.274 417 P C -0.402 176.932 177.300 0.057 0.000 1.264 417 P CA -0.408 62.726 63.100 0.058 0.000 0.795 417 P CB 0.135 31.859 31.700 0.041 0.000 1.064 418 T N -2.468 112.106 114.554 0.034 0.000 2.770 418 T HA 0.181 4.531 4.350 -0.000 0.000 0.281 418 T C 1.136 175.848 174.700 0.020 0.000 0.981 418 T CA -0.215 61.896 62.100 0.018 0.000 0.955 418 T CB -0.651 68.220 68.868 0.006 0.000 1.060 418 T HN 0.496 nan 8.240 nan 0.000 0.531 419 T N -1.911 112.649 114.554 0.011 0.000 3.227 419 T HA 0.114 4.463 4.350 -0.000 0.000 0.257 419 T C 0.548 175.255 174.700 0.011 0.000 1.162 419 T CA 0.027 62.134 62.100 0.012 0.000 1.051 419 T CB -0.340 68.532 68.868 0.007 0.000 0.953 419 T HN 0.335 nan 8.240 nan 0.000 0.535 420 R N 1.504 122.011 120.500 0.011 0.000 2.265 420 R HA 0.372 4.712 4.340 -0.000 0.000 0.319 420 R C 0.652 176.959 176.300 0.012 0.000 1.006 420 R CA -0.172 55.934 56.100 0.009 0.000 0.880 420 R CB 0.446 30.751 30.300 0.007 0.000 1.077 420 R HN 0.086 nan 8.270 nan 0.000 0.454 421 D N 0.514 120.920 120.400 0.011 0.000 3.322 421 D HA -0.303 4.336 4.640 -0.000 0.000 0.190 421 D C 1.265 177.573 176.300 0.013 0.000 1.485 421 D CA 2.269 56.275 54.000 0.011 0.000 2.184 421 D CB -1.014 39.793 40.800 0.012 0.000 1.315 421 D HN 0.528 nan 8.370 nan 0.000 0.435 422 S N 0.405 116.115 115.700 0.017 0.000 2.440 422 S HA -0.081 4.388 4.470 -0.000 0.000 0.238 422 S C 2.097 176.707 174.600 0.017 0.000 1.010 422 S CA 1.805 60.017 58.200 0.020 0.000 0.972 422 S CB -0.192 63.024 63.200 0.026 0.000 0.774 422 S HN 0.628 nan 8.310 nan 0.000 0.501 423 I N -0.692 119.886 120.570 0.014 0.000 4.774 423 I HA 0.246 4.416 4.170 -0.000 0.000 0.330 423 I C -0.207 175.915 176.117 0.009 0.000 1.287 423 I CA -0.034 61.273 61.300 0.012 0.000 1.311 423 I CB 0.554 38.560 38.000 0.011 0.000 1.315 423 I HN 0.215 nan 8.210 nan 0.000 0.459 424 M N 1.788 121.394 119.600 0.009 0.000 3.157 424 M HA 0.264 4.743 4.480 -0.000 0.000 0.213 424 M C 1.593 177.897 176.300 0.007 0.000 1.177 424 M CA -0.202 55.103 55.300 0.007 0.000 1.109 424 M CB -0.915 31.689 32.600 0.007 0.000 1.262 424 M HN 0.152 nan 8.290 nan 0.000 0.570 425 T N 0.498 115.056 114.554 0.007 0.000 2.634 425 T HA -0.205 4.145 4.350 -0.000 0.000 0.256 425 T C 1.060 175.763 174.700 0.005 0.000 1.131 425 T CA 2.419 64.523 62.100 0.006 0.000 1.149 425 T CB -0.336 68.535 68.868 0.005 0.000 0.849 425 T HN 0.650 nan 8.240 nan 0.000 0.457 426 S N 0.000 115.703 115.700 0.004 0.000 2.498 426 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 426 S CA 0.000 58.202 58.200 0.004 0.000 1.107 426 S CB 0.000 63.202 63.200 0.003 0.000 0.593 426 S HN 0.000 nan 8.310 nan 0.000 0.517