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 2qc8_1_D DATA FIRST_RESID 10 DATA SEQUENCE NKGIKQVYMS LPQGEKVQAM YIWIDGTGEG LRCKTRTLDS EPKCVEELPE DATA SEQUENCE WNFDGSSTLQ SEGSNSDMYL VPAAMFRDPF RKDPNKLVLC EVFKYNRRPA DATA SEQUENCE ETNLRHTCKR IMDMVSNQHP WFGMEQEYTL MGTDGHPFGW PSNGFPGPQG DATA SEQUENCE PYYCGVGADR AYGRDIVEAH YRACLYAGVK IAGTNAEVMP AQWEFQIGPC DATA SEQUENCE EGISMGDHLW VARFILHRVC EDFGVIATFD PKPIPGNWNG AGCHTNFSTK DATA SEQUENCE AMREENGLKY IEEAIEKLSK RHQYHIRAYD PKGGLDNARR LTGFHETSNI DATA SEQUENCE NDFSAGVANR SASIRIPRTV GQEKKGYFED RRPSANCDPF SVTEALIRTC DATA SEQUENCE LLNETG 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.496 175.510 -0.024 0.000 1.280 10 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 10 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 11 K N 0.940 121.313 120.400 -0.044 0.000 2.296 11 K HA 0.059 4.380 4.320 0.001 0.000 0.200 11 K C 1.640 178.223 176.600 -0.027 0.000 1.048 11 K CA 1.018 57.273 56.287 -0.054 0.000 0.966 11 K CB -0.276 32.160 32.500 -0.107 0.000 0.754 11 K HN 0.682 nan 8.250 nan 0.000 0.466 12 G N 1.531 110.321 108.800 -0.017 0.000 2.422 12 G HA2 -0.169 3.791 3.960 0.001 0.000 0.218 12 G HA3 -0.169 3.791 3.960 0.001 0.000 0.218 12 G C 1.634 176.545 174.900 0.018 0.000 1.140 12 G CA 0.280 45.377 45.100 -0.006 0.000 0.775 12 G HN 0.163 nan 8.290 nan 0.000 0.545 13 I N 0.414 121.007 120.570 0.039 0.000 2.202 13 I HA -0.124 4.046 4.170 0.001 0.000 0.242 13 I C 2.639 178.867 176.117 0.185 0.000 1.091 13 I CA 1.340 62.698 61.300 0.096 0.000 1.368 13 I CB -0.164 37.903 38.000 0.111 0.000 1.058 13 I HN 0.073 nan 8.210 nan 0.000 0.410 14 K N 0.615 121.092 120.400 0.129 0.000 2.063 14 K HA -0.300 4.021 4.320 0.001 0.000 0.208 14 K C 2.265 178.947 176.600 0.136 0.000 1.048 14 K CA 1.805 58.175 56.287 0.138 0.000 0.928 14 K CB -0.070 32.450 32.500 0.033 0.000 0.713 14 K HN 0.120 nan 8.250 nan 0.000 0.442 15 Q N 0.591 120.429 119.800 0.063 0.000 2.167 15 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 15 Q C 1.817 177.832 176.000 0.026 0.000 0.970 15 Q CA 1.167 56.990 55.803 0.033 0.000 0.855 15 Q CB -0.075 28.664 28.738 0.001 0.000 0.911 15 Q HN 0.184 nan 8.270 nan 0.000 0.438 16 V N -0.105 119.814 119.914 0.008 0.000 2.295 16 V HA -0.284 3.836 4.120 0.001 0.000 0.246 16 V C 1.700 177.737 176.094 -0.096 0.000 1.049 16 V CA 1.999 64.252 62.300 -0.078 0.000 1.024 16 V CB -0.730 30.993 31.823 -0.166 0.000 0.648 16 V HN 0.382 nan 8.190 nan 0.000 0.447 17 Y N -1.242 119.053 120.300 -0.008 0.000 2.200 17 Y HA -0.144 4.406 4.550 0.001 0.000 0.290 17 Y C 2.502 178.402 175.900 0.000 0.000 1.137 17 Y CA 1.158 59.256 58.100 -0.003 0.000 1.163 17 Y CB -0.346 38.112 38.460 -0.003 0.000 0.988 17 Y HN 0.144 nan 8.280 nan 0.000 0.518 18 M N -0.944 118.747 119.600 0.150 0.000 2.632 18 M HA -0.092 4.389 4.480 0.001 0.000 0.256 18 M C 1.583 177.909 176.300 0.045 0.000 1.080 18 M CA 0.956 56.307 55.300 0.084 0.000 1.084 18 M CB -0.946 31.692 32.600 0.063 0.000 1.439 18 M HN 0.096 nan 8.290 nan 0.000 0.509 19 S N 0.127 115.842 115.700 0.025 0.000 2.528 19 S HA 0.226 4.696 4.470 0.001 0.000 0.219 19 S C 0.871 175.474 174.600 0.004 0.000 0.985 19 S CA -0.164 58.039 58.200 0.004 0.000 0.914 19 S CB 0.090 63.280 63.200 -0.017 0.000 0.776 19 S HN 0.382 nan 8.310 nan 0.000 0.526 20 L N 3.768 124.999 121.223 0.014 0.000 2.455 20 L HA 0.166 4.507 4.340 0.001 0.000 0.272 20 L C -2.105 174.780 176.870 0.026 0.000 1.174 20 L CA -1.543 53.307 54.840 0.015 0.000 0.869 20 L CB -0.220 41.859 42.059 0.034 0.000 1.130 20 L HN 0.024 nan 8.230 nan 0.000 0.474 21 P HA -0.017 nan 4.420 nan 0.000 0.267 21 P C -0.163 177.154 177.300 0.028 0.000 1.205 21 P CA -0.219 62.894 63.100 0.022 0.000 0.765 21 P CB 0.604 32.313 31.700 0.015 0.000 0.828 22 Q N 2.437 122.256 119.800 0.032 0.000 2.354 22 Q HA 0.217 4.558 4.340 0.001 0.000 0.203 22 Q C 0.878 176.896 176.000 0.029 0.000 0.933 22 Q CA 0.447 56.272 55.803 0.036 0.000 0.901 22 Q CB -0.103 28.660 28.738 0.042 0.000 1.007 22 Q HN 0.562 nan 8.270 nan 0.000 0.495 23 G N 0.511 109.325 108.800 0.024 0.000 2.508 23 G HA2 -0.305 3.656 3.960 0.001 0.000 0.220 23 G HA3 -0.305 3.656 3.960 0.001 0.000 0.220 23 G C 0.066 174.977 174.900 0.018 0.000 1.287 23 G CA -0.003 45.108 45.100 0.019 0.000 0.916 23 G HN 0.080 nan 8.290 nan 0.000 0.574 24 E N 0.931 121.139 120.200 0.015 0.000 2.299 24 E HA 0.108 4.459 4.350 0.001 0.000 0.193 24 E C 1.207 177.814 176.600 0.013 0.000 0.998 24 E CA 1.347 57.754 56.400 0.012 0.000 0.851 24 E CB -0.022 29.683 29.700 0.008 0.000 0.795 24 E HN 0.498 nan 8.360 nan 0.000 0.492 25 K N 0.614 121.023 120.400 0.014 0.000 2.202 25 K HA 0.389 4.710 4.320 0.001 0.000 0.264 25 K C -0.032 176.581 176.600 0.022 0.000 1.010 25 K CA -0.176 56.120 56.287 0.013 0.000 0.940 25 K CB 1.459 33.966 32.500 0.012 0.000 0.983 25 K HN 0.002 nan 8.250 nan 0.000 0.475 26 V N 2.116 122.043 119.914 0.021 0.000 2.735 26 V HA 0.246 4.366 4.120 0.001 0.000 0.310 26 V C -0.344 175.775 176.094 0.042 0.000 1.061 26 V CA -0.959 61.361 62.300 0.034 0.000 0.913 26 V CB 1.978 33.819 31.823 0.030 0.000 1.005 26 V HN 0.608 nan 8.190 nan 0.000 0.428 27 Q N 2.161 122.000 119.800 0.065 0.000 2.256 27 Q HA 0.776 5.117 4.340 0.001 0.000 0.257 27 Q C -0.458 175.613 176.000 0.117 0.000 0.936 27 Q CA -0.482 55.373 55.803 0.086 0.000 0.903 27 Q CB 2.168 30.966 28.738 0.101 0.000 1.263 27 Q HN 0.923 nan 8.270 nan 0.000 0.440 28 A N 3.294 126.204 122.820 0.150 0.000 2.332 28 A HA 0.508 4.828 4.320 0.001 0.000 0.300 28 A C -0.982 176.810 177.584 0.347 0.000 1.153 28 A CA -0.615 51.555 52.037 0.222 0.000 0.764 28 A CB 0.796 19.950 19.000 0.257 0.000 1.174 28 A HN 0.828 nan 8.150 nan 0.000 0.467 29 M N 3.234 123.016 119.600 0.303 0.000 2.108 29 M HA 0.525 5.006 4.480 0.001 0.000 0.354 29 M C -1.745 174.771 176.300 0.360 0.000 1.229 29 M CA -0.251 55.252 55.300 0.338 0.000 1.081 29 M CB 0.303 33.050 32.600 0.244 0.000 1.606 29 M HN 0.640 nan 8.290 nan 0.000 0.467 30 Y N 5.440 125.894 120.300 0.257 0.000 2.323 30 Y HA 0.570 5.121 4.550 0.001 0.000 0.331 30 Y C -0.308 175.731 175.900 0.231 0.000 1.092 30 Y CA -0.636 57.636 58.100 0.287 0.000 1.150 30 Y CB 1.078 39.818 38.460 0.467 0.000 1.200 30 Y HN 0.546 nan 8.280 nan 0.000 0.472 31 I N 3.776 124.479 120.570 0.222 0.000 2.498 31 I HA 0.420 4.590 4.170 0.001 0.000 0.290 31 I C -1.139 175.075 176.117 0.163 0.000 1.032 31 I CA -0.726 60.526 61.300 -0.080 0.000 1.073 31 I CB 1.577 39.319 38.000 -0.431 0.000 1.251 31 I HN 0.751 nan 8.210 nan 0.000 0.426 32 W N 5.542 126.704 121.300 -0.230 0.000 3.042 32 W HA 0.777 5.438 4.660 0.001 0.000 0.342 32 W C -2.096 174.253 176.519 -0.284 0.000 1.240 32 W CA -1.038 56.160 57.345 -0.245 0.000 1.166 32 W CB 0.449 29.758 29.460 -0.251 0.000 1.469 32 W HN 0.089 nan 8.180 nan 0.000 0.579 33 I N 3.266 123.750 120.570 -0.143 0.000 2.342 33 I HA 0.165 4.335 4.170 0.001 0.000 0.291 33 I C 0.351 176.430 176.117 -0.064 0.000 1.010 33 I CA -0.419 60.720 61.300 -0.268 0.000 1.308 33 I CB 0.618 38.377 38.000 -0.402 0.000 1.400 33 I HN 0.529 nan 8.210 nan 0.000 0.488 34 D N 4.392 124.726 120.400 -0.110 0.000 2.453 34 D HA 0.144 4.785 4.640 0.001 0.000 0.282 34 D C 1.387 177.723 176.300 0.060 0.000 1.222 34 D CA -0.421 53.585 54.000 0.011 0.000 1.079 34 D CB 0.236 41.000 40.800 -0.061 0.000 1.128 34 D HN 0.526 nan 8.370 nan 0.000 0.568 35 G N -2.126 106.724 108.800 0.082 0.000 2.598 35 G HA2 -0.112 3.848 3.960 0.001 0.000 0.215 35 G HA3 -0.112 3.848 3.960 0.001 0.000 0.215 35 G C 1.325 176.259 174.900 0.057 0.000 1.131 35 G CA 1.122 46.270 45.100 0.079 0.000 0.785 35 G HN 0.676 nan 8.290 nan 0.000 0.539 36 T N -2.999 111.582 114.554 0.045 0.000 3.067 36 T HA 0.315 4.665 4.350 0.001 0.000 0.261 36 T C 2.103 176.845 174.700 0.070 0.000 1.110 36 T CA 1.041 63.170 62.100 0.050 0.000 1.113 36 T CB -0.075 68.817 68.868 0.040 0.000 0.917 36 T HN 1.176 nan 8.240 nan 0.000 0.499 37 G N 0.951 109.792 108.800 0.069 0.000 2.189 37 G HA2 -0.294 3.666 3.960 0.001 0.000 0.267 37 G HA3 -0.294 3.666 3.960 0.001 0.000 0.267 37 G C 0.644 175.655 174.900 0.185 0.000 0.975 37 G CA 0.700 45.861 45.100 0.101 0.000 0.644 37 G HN 0.602 nan 8.290 nan 0.000 0.537 38 E N -0.768 119.534 120.200 0.170 0.000 2.399 38 E HA 0.263 4.613 4.350 0.001 0.000 0.206 38 E C 1.612 178.356 176.600 0.240 0.000 0.812 38 E CA 0.153 56.720 56.400 0.279 0.000 1.138 38 E CB 0.475 30.297 29.700 0.204 0.000 1.140 38 E HN 0.437 nan 8.360 nan 0.000 0.536 39 G N 1.582 110.429 108.800 0.079 0.000 2.432 39 G HA2 0.434 4.394 3.960 0.001 0.000 0.257 39 G HA3 0.434 4.394 3.960 0.001 0.000 0.257 39 G C -0.491 174.362 174.900 -0.079 0.000 1.238 39 G CA -0.286 44.807 45.100 -0.012 0.000 0.838 39 G HN -0.059 nan 8.290 nan 0.000 0.547 40 L N 1.974 123.151 121.223 -0.077 0.000 2.334 40 L HA 0.633 4.973 4.340 0.001 0.000 0.275 40 L C 0.401 177.066 176.870 -0.340 0.000 1.036 40 L CA -0.921 53.823 54.840 -0.160 0.000 0.807 40 L CB 1.566 43.711 42.059 0.144 0.000 1.231 40 L HN 0.384 nan 8.230 nan 0.000 0.438 41 R N 1.348 121.405 120.500 -0.738 0.000 2.854 41 R HA 0.795 5.135 4.340 0.001 0.000 0.271 41 R C -1.159 174.458 176.300 -1.137 0.000 0.994 41 R CA -0.585 54.908 56.100 -1.011 0.000 0.945 41 R CB 2.080 31.418 30.300 -1.604 0.000 1.194 41 R HN 0.889 nan 8.270 nan 0.000 0.476 42 C N -0.951 117.900 119.300 -0.748 0.000 3.311 42 C HA 0.837 5.297 4.460 0.001 0.000 0.325 42 C C -1.390 173.587 174.990 -0.022 0.000 1.352 42 C CA -0.955 57.858 59.018 -0.341 0.000 1.308 42 C CB 2.102 29.753 27.740 -0.148 0.000 1.619 42 C HN 0.991 nan 8.230 nan 0.000 0.469 43 K N 0.363 120.897 120.400 0.224 0.000 2.607 43 K HA 0.787 5.108 4.320 0.001 0.000 0.287 43 K C -1.357 175.488 176.600 0.407 0.000 0.996 43 K CA -0.313 56.124 56.287 0.249 0.000 0.876 43 K CB 1.495 34.096 32.500 0.168 0.000 1.496 43 K HN 0.740 nan 8.250 nan 0.000 0.415 44 T N 1.303 116.088 114.554 0.385 0.000 2.841 44 T HA 0.527 4.878 4.350 0.001 0.000 0.283 44 T C -0.993 173.887 174.700 0.298 0.000 1.000 44 T CA -0.975 61.334 62.100 0.347 0.000 0.977 44 T CB 1.004 70.003 68.868 0.218 0.000 0.979 44 T HN 0.671 nan 8.240 nan 0.000 0.446 45 R N 0.526 121.060 120.500 0.056 0.000 2.803 45 R HA 0.748 5.088 4.340 0.001 0.000 0.276 45 R C -1.040 175.201 176.300 -0.099 0.000 0.978 45 R CA -0.841 55.133 56.100 -0.211 0.000 0.939 45 R CB 0.798 30.543 30.300 -0.925 0.000 1.179 45 R HN 0.422 nan 8.270 nan 0.000 0.472 46 T N 2.959 117.458 114.554 -0.092 0.000 2.856 46 T HA 0.396 4.746 4.350 0.001 0.000 0.292 46 T C 0.054 174.708 174.700 -0.077 0.000 0.980 46 T CA -0.479 61.592 62.100 -0.047 0.000 1.091 46 T CB 0.613 69.465 68.868 -0.026 0.000 0.936 46 T HN 0.314 nan 8.240 nan 0.000 0.503 47 L N 1.947 123.146 121.223 -0.040 0.000 2.323 47 L HA 0.467 4.807 4.340 0.001 0.000 0.265 47 L C 0.693 177.550 176.870 -0.021 0.000 1.012 47 L CA -1.047 53.768 54.840 -0.042 0.000 0.820 47 L CB 1.488 43.533 42.059 -0.023 0.000 1.334 47 L HN 0.458 nan 8.230 nan 0.000 0.427 48 D N -0.133 120.253 120.400 -0.023 0.000 2.269 48 D HA -0.020 4.621 4.640 0.001 0.000 0.208 48 D C 0.526 176.823 176.300 -0.006 0.000 0.963 48 D CA 0.860 54.852 54.000 -0.014 0.000 0.864 48 D CB 0.314 41.105 40.800 -0.016 0.000 0.936 48 D HN 0.580 nan 8.370 nan 0.000 0.505 49 S N -1.511 114.186 115.700 -0.004 0.000 2.672 49 S HA 0.254 4.724 4.470 0.001 0.000 0.271 49 S C -0.884 173.718 174.600 0.003 0.000 1.171 49 S CA -1.096 57.104 58.200 0.001 0.000 0.817 49 S CB 2.294 65.493 63.200 -0.002 0.000 1.150 49 S HN -0.058 nan 8.310 nan 0.000 0.478 50 E N 2.167 122.370 120.200 0.005 0.000 2.223 50 E HA 0.357 4.707 4.350 0.001 0.000 0.282 50 E C -2.291 174.309 176.600 -0.000 0.000 1.046 50 E CA -2.152 54.252 56.400 0.007 0.000 0.857 50 E CB 0.519 30.223 29.700 0.007 0.000 1.055 50 E HN 0.375 nan 8.360 nan 0.000 0.409 51 P HA 0.107 nan 4.420 nan 0.000 0.276 51 P C -0.446 176.844 177.300 -0.017 0.000 1.235 51 P CA -0.249 62.847 63.100 -0.008 0.000 0.772 51 P CB 1.155 32.852 31.700 -0.006 0.000 0.871 52 K N 1.156 121.544 120.400 -0.019 0.000 2.400 52 K HA 0.119 4.439 4.320 0.001 0.000 0.194 52 K C 0.472 177.050 176.600 -0.036 0.000 1.033 52 K CA 0.540 56.812 56.287 -0.026 0.000 1.021 52 K CB -0.360 32.127 32.500 -0.021 0.000 0.808 52 K HN 0.746 nan 8.250 nan 0.000 0.505 53 C N -5.851 113.426 119.300 -0.038 0.000 3.231 53 C HA 0.238 4.698 4.460 0.001 0.000 0.343 53 C C 1.434 176.394 174.990 -0.050 0.000 1.349 53 C CA -1.159 57.827 59.018 -0.052 0.000 1.209 53 C CB 0.411 28.123 27.740 -0.045 0.000 1.475 53 C HN -0.100 nan 8.230 nan 0.000 0.460 54 V N 1.189 121.064 119.914 -0.065 0.000 2.392 54 V HA -0.163 3.958 4.120 0.001 0.000 0.249 54 V C 2.281 178.356 176.094 -0.031 0.000 1.059 54 V CA 2.962 65.225 62.300 -0.061 0.000 1.051 54 V CB -0.612 31.168 31.823 -0.071 0.000 0.658 54 V HN 0.978 nan 8.190 nan 0.000 0.455 55 E N -0.057 120.129 120.200 -0.022 0.000 2.265 55 E HA -0.169 4.182 4.350 0.001 0.000 0.196 55 E C 2.059 178.657 176.600 -0.003 0.000 0.996 55 E CA 1.166 57.561 56.400 -0.008 0.000 0.832 55 E CB -0.130 29.565 29.700 -0.008 0.000 0.756 55 E HN 0.714 nan 8.360 nan 0.000 0.491 56 E N -0.151 120.044 120.200 -0.008 0.000 2.481 56 E HA 0.034 4.384 4.350 0.001 0.000 0.195 56 E C -0.113 176.492 176.600 0.009 0.000 1.047 56 E CA -0.093 56.305 56.400 -0.002 0.000 0.867 56 E CB 0.202 29.897 29.700 -0.008 0.000 0.858 56 E HN 0.237 nan 8.360 nan 0.000 0.513 57 L N 3.108 124.340 121.223 0.014 0.000 2.349 57 L HA 0.216 4.556 4.340 0.001 0.000 0.275 57 L C -1.903 175.019 176.870 0.086 0.000 1.115 57 L CA -1.915 52.953 54.840 0.048 0.000 0.820 57 L CB 0.212 42.279 42.059 0.013 0.000 1.135 57 L HN -0.101 nan 8.230 nan 0.000 0.445 58 P HA 0.153 nan 4.420 nan 0.000 0.276 58 P C -0.615 176.812 177.300 0.211 0.000 1.244 58 P CA -0.591 62.570 63.100 0.100 0.000 0.801 58 P CB 0.715 32.423 31.700 0.015 0.000 1.006 59 E N 0.030 120.342 120.200 0.185 0.000 2.442 59 E HA 0.047 4.397 4.350 0.001 0.000 0.260 59 E C -0.603 176.198 176.600 0.334 0.000 1.148 59 E CA 0.513 57.076 56.400 0.271 0.000 0.976 59 E CB 0.311 30.137 29.700 0.211 0.000 0.967 59 E HN 0.453 nan 8.360 nan 0.000 0.454 60 W N 0.745 122.112 121.300 0.112 0.000 3.265 60 W HA 0.300 4.961 4.660 0.001 0.000 0.413 60 W C -1.410 175.084 176.519 -0.042 0.000 1.047 60 W CA -0.285 57.032 57.345 -0.046 0.000 1.210 60 W CB 0.497 29.784 29.460 -0.288 0.000 1.476 60 W HN 0.700 nan 8.180 nan 0.000 0.624 61 N N 0.622 119.171 118.700 -0.252 0.000 3.127 61 N HA 0.489 5.229 4.740 0.001 0.000 0.239 61 N C -1.615 173.540 175.510 -0.591 0.000 1.407 61 N CA -0.438 52.374 53.050 -0.397 0.000 0.891 61 N CB 2.374 40.629 38.487 -0.386 0.000 1.447 61 N HN 0.374 nan 8.380 nan 0.000 0.507 62 F N -1.803 117.781 119.950 -0.610 0.000 2.715 62 F HA 0.509 5.036 4.527 0.001 0.000 0.318 62 F C -0.985 174.641 175.800 -0.289 0.000 1.141 62 F CA -1.068 56.625 58.000 -0.512 0.000 0.950 62 F CB 0.855 39.489 39.000 -0.611 0.000 1.374 62 F HN 0.310 nan 8.300 nan 0.000 0.477 63 D N 0.997 121.380 120.400 -0.028 0.000 2.383 63 D HA 0.243 4.883 4.640 0.001 0.000 0.245 63 D C 1.233 177.557 176.300 0.040 0.000 1.263 63 D CA 0.310 54.275 54.000 -0.059 0.000 0.936 63 D CB 1.062 41.878 40.800 0.027 0.000 1.053 63 D HN 0.847 nan 8.370 nan 0.000 0.507 64 G N 2.209 110.853 108.800 -0.261 0.000 2.509 64 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 64 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 64 G C 1.377 176.311 174.900 0.056 0.000 1.124 64 G CA 0.805 45.858 45.100 -0.079 0.000 0.776 64 G HN 0.530 nan 8.290 nan 0.000 0.547 65 S N -0.525 115.180 115.700 0.008 0.000 2.562 65 S HA 0.124 4.595 4.470 0.001 0.000 0.221 65 S C 1.828 176.457 174.600 0.049 0.000 0.975 65 S CA 0.974 59.184 58.200 0.017 0.000 0.918 65 S CB 0.161 63.351 63.200 -0.018 0.000 0.772 65 S HN 0.081 nan 8.310 nan 0.000 0.531 66 S N 1.229 116.984 115.700 0.092 0.000 2.539 66 S HA 0.160 4.630 4.470 0.001 0.000 0.221 66 S C 1.120 175.790 174.600 0.117 0.000 0.987 66 S CA 0.385 58.638 58.200 0.089 0.000 0.929 66 S CB 0.559 63.807 63.200 0.081 0.000 0.832 66 S HN 0.861 nan 8.310 nan 0.000 0.492 67 T N -0.701 113.960 114.554 0.179 0.000 3.252 67 T HA 0.414 4.765 4.350 0.001 0.000 0.286 67 T C 0.530 175.313 174.700 0.137 0.000 1.013 67 T CA -0.337 61.865 62.100 0.170 0.000 0.914 67 T CB -0.399 68.651 68.868 0.303 0.000 1.131 67 T HN 0.169 nan 8.240 nan 0.000 0.529 68 L N 0.234 121.517 121.223 0.102 0.000 3.865 68 L HA -0.252 4.088 4.340 0.001 0.000 0.408 68 L C 0.867 177.791 176.870 0.090 0.000 1.209 68 L CA 0.858 55.743 54.840 0.076 0.000 0.940 68 L CB -1.444 40.649 42.059 0.056 0.000 1.971 68 L HN 0.543 nan 8.230 nan 0.000 0.899 69 Q N -1.441 118.428 119.800 0.114 0.000 2.211 69 Q HA 0.202 4.543 4.340 0.001 0.000 0.242 69 Q C 0.554 176.592 176.000 0.062 0.000 0.825 69 Q CA 0.700 56.570 55.803 0.112 0.000 0.951 69 Q CB 1.391 30.248 28.738 0.198 0.000 1.130 69 Q HN 0.629 nan 8.270 nan 0.000 0.496 70 S N -0.784 114.934 115.700 0.030 0.000 2.636 70 S HA 0.364 4.835 4.470 0.001 0.000 0.268 70 S C -1.465 173.114 174.600 -0.034 0.000 1.159 70 S CA -1.072 57.120 58.200 -0.013 0.000 0.815 70 S CB 1.678 64.847 63.200 -0.051 0.000 1.130 70 S HN -0.043 nan 8.310 nan 0.000 0.471 71 E N 0.366 120.525 120.200 -0.069 0.000 2.266 71 E HA 0.347 4.698 4.350 0.001 0.000 0.277 71 E C 1.399 177.953 176.600 -0.077 0.000 1.018 71 E CA -0.106 56.253 56.400 -0.070 0.000 0.840 71 E CB 1.139 30.785 29.700 -0.090 0.000 1.082 71 E HN 0.889 nan 8.360 nan 0.000 0.395 72 G N 2.405 111.171 108.800 -0.057 0.000 2.556 72 G HA2 -0.366 3.595 3.960 0.001 0.000 0.220 72 G HA3 -0.366 3.595 3.960 0.001 0.000 0.220 72 G C 1.374 176.232 174.900 -0.070 0.000 1.156 72 G CA 1.582 46.649 45.100 -0.055 0.000 0.766 72 G HN 0.532 nan 8.290 nan 0.000 0.583 73 S N -0.971 114.684 115.700 -0.076 0.000 2.593 73 S HA 0.137 4.607 4.470 0.001 0.000 0.217 73 S C 0.949 175.488 174.600 -0.101 0.000 0.966 73 S CA 0.579 58.732 58.200 -0.078 0.000 0.914 73 S CB 0.172 63.330 63.200 -0.069 0.000 0.776 73 S HN 0.299 nan 8.310 nan 0.000 0.523 74 N N 1.084 119.707 118.700 -0.129 0.000 2.687 74 N HA 0.244 4.984 4.740 0.001 0.000 0.275 74 N C 0.360 175.774 175.510 -0.161 0.000 1.789 74 N CA 0.296 53.249 53.050 -0.161 0.000 0.806 74 N CB 0.838 39.179 38.487 -0.243 0.000 1.256 74 N HN 0.236 nan 8.380 nan 0.000 0.500 75 S N -1.376 114.238 115.700 -0.144 0.000 2.456 75 S HA 0.129 4.599 4.470 0.001 0.000 0.224 75 S C 0.264 174.724 174.600 -0.233 0.000 1.035 75 S CA -0.022 58.084 58.200 -0.157 0.000 0.940 75 S CB -0.058 63.068 63.200 -0.124 0.000 0.799 75 S HN 0.234 nan 8.310 nan 0.000 0.508 76 D N 2.285 122.536 120.400 -0.249 0.000 2.525 76 D HA 0.315 4.955 4.640 0.001 0.000 0.235 76 D C -0.214 175.810 176.300 -0.460 0.000 1.137 76 D CA 1.090 54.868 54.000 -0.370 0.000 0.868 76 D CB 0.171 40.766 40.800 -0.341 0.000 1.180 76 D HN 0.350 nan 8.370 nan 0.000 0.465 77 M N 1.175 120.343 119.600 -0.719 0.000 2.644 77 M HA 0.363 4.844 4.480 0.001 0.000 0.304 77 M C -0.958 174.968 176.300 -0.624 0.000 1.215 77 M CA -0.989 53.907 55.300 -0.674 0.000 0.871 77 M CB 1.701 33.788 32.600 -0.854 0.000 1.740 77 M HN 0.229 nan 8.290 nan 0.000 0.464 78 Y N 1.471 121.652 120.300 -0.198 0.000 2.310 78 Y HA 0.525 5.075 4.550 0.001 0.000 0.326 78 Y C -0.375 175.567 175.900 0.069 0.000 1.151 78 Y CA -0.332 57.744 58.100 -0.039 0.000 1.195 78 Y CB 0.852 39.343 38.460 0.050 0.000 1.210 78 Y HN 0.416 nan 8.280 nan 0.000 0.483 79 L N 4.120 125.503 121.223 0.267 0.000 2.298 79 L HA 0.549 4.890 4.340 0.001 0.000 0.284 79 L C -1.150 175.934 176.870 0.355 0.000 1.013 79 L CA -0.885 54.121 54.840 0.276 0.000 0.824 79 L CB 1.260 43.450 42.059 0.219 0.000 1.221 79 L HN 0.320 nan 8.230 nan 0.000 0.418 80 V N 4.609 124.723 119.914 0.334 0.000 2.350 80 V HA 0.329 4.450 4.120 0.001 0.000 0.285 80 V C -2.152 174.065 176.094 0.205 0.000 1.014 80 V CA -1.955 60.502 62.300 0.261 0.000 0.831 80 V CB 1.579 33.544 31.823 0.237 0.000 1.000 80 V HN 0.559 nan 8.190 nan 0.000 0.433 81 P HA 0.123 nan 4.420 nan 0.000 0.264 81 P C 0.273 177.609 177.300 0.059 0.000 1.183 81 P CA 0.470 63.591 63.100 0.035 0.000 0.763 81 P CB 1.078 32.757 31.700 -0.034 0.000 0.807 82 A N 2.977 125.831 122.820 0.056 0.000 1.988 82 A HA 0.620 4.941 4.320 0.001 0.000 0.198 82 A C 0.554 178.172 177.584 0.055 0.000 1.507 82 A CA 0.884 52.967 52.037 0.077 0.000 0.901 82 A CB -0.080 18.988 19.000 0.112 0.000 1.007 82 A HN 0.546 nan 8.150 nan 0.000 0.502 83 A N -0.162 122.691 122.820 0.055 0.000 2.408 83 A HA 0.690 5.011 4.320 0.001 0.000 0.295 83 A C -0.748 176.788 177.584 -0.079 0.000 1.040 83 A CA -0.167 51.868 52.037 -0.004 0.000 0.707 83 A CB 0.752 19.850 19.000 0.164 0.000 1.235 83 A HN 0.446 nan 8.150 nan 0.000 0.418 84 M N 2.579 122.005 119.600 -0.289 0.000 2.404 84 M HA 0.823 5.304 4.480 0.001 0.000 0.338 84 M C -1.905 174.061 176.300 -0.556 0.000 1.150 84 M CA -0.342 54.805 55.300 -0.255 0.000 1.016 84 M CB 0.824 33.318 32.600 -0.176 0.000 1.672 84 M HN 0.645 nan 8.290 nan 0.000 0.448 85 F N 1.530 121.450 119.950 -0.050 0.000 2.626 85 F HA 0.547 5.075 4.527 0.001 0.000 0.311 85 F C -0.374 175.408 175.800 -0.029 0.000 1.088 85 F CA -0.876 57.090 58.000 -0.057 0.000 0.949 85 F CB 1.719 40.679 39.000 -0.067 0.000 1.322 85 F HN 0.460 nan 8.300 nan 0.000 0.461 86 R N 0.608 121.199 120.500 0.151 0.000 2.490 86 R HA 0.213 4.553 4.340 0.001 0.000 0.280 86 R C -0.930 175.482 176.300 0.186 0.000 1.077 86 R CA -0.540 55.617 56.100 0.095 0.000 1.065 86 R CB 0.369 30.616 30.300 -0.089 0.000 1.003 86 R HN 0.400 nan 8.270 nan 0.000 0.470 87 D N 3.789 124.314 120.400 0.209 0.000 2.347 87 D HA 0.099 4.740 4.640 0.001 0.000 0.235 87 D C -1.636 174.721 176.300 0.095 0.000 1.149 87 D CA -2.297 51.805 54.000 0.171 0.000 0.850 87 D CB 1.393 42.313 40.800 0.201 0.000 1.061 87 D HN 0.277 nan 8.370 nan 0.000 0.487 88 P HA 0.009 nan 4.420 nan 0.000 0.245 88 P C 0.959 177.881 177.300 -0.629 0.000 1.206 88 P CA 0.203 63.005 63.100 -0.497 0.000 0.781 88 P CB 0.037 31.419 31.700 -0.530 0.000 0.994 89 F N 0.580 120.518 119.950 -0.020 0.000 2.416 89 F HA 0.192 4.720 4.527 0.001 0.000 0.296 89 F C 2.348 178.136 175.800 -0.020 0.000 1.099 89 F CA 0.763 58.748 58.000 -0.026 0.000 1.427 89 F CB -0.529 38.478 39.000 0.012 0.000 1.079 89 F HN -0.163 nan 8.300 nan 0.000 0.536 90 R N -0.569 120.001 120.500 0.117 0.000 2.469 90 R HA 0.230 4.570 4.340 0.001 0.000 0.250 90 R C -0.208 176.127 176.300 0.060 0.000 0.909 90 R CA -0.188 55.971 56.100 0.098 0.000 1.050 90 R CB 0.556 30.939 30.300 0.139 0.000 1.256 90 R HN -0.041 nan 8.270 nan 0.000 0.550 91 K N 0.639 121.063 120.400 0.039 0.000 1.814 91 K HA -0.126 4.195 4.320 0.001 0.000 0.820 91 K C -1.332 175.387 176.600 0.199 0.000 2.437 91 K CA 0.481 56.826 56.287 0.096 0.000 1.524 91 K CB -0.430 32.079 32.500 0.016 0.000 2.773 91 K HN 0.010 nan 8.250 nan 0.000 0.164 92 D N 1.981 122.538 120.400 0.262 0.000 2.488 92 D HA 0.040 4.680 4.640 0.001 0.000 0.238 92 D C -1.519 174.840 176.300 0.098 0.000 1.138 92 D CA -0.593 53.494 54.000 0.146 0.000 0.873 92 D CB 0.394 41.256 40.800 0.105 0.000 1.183 92 D HN 0.229 nan 8.370 nan 0.000 0.458 93 P HA 0.133 nan 4.420 nan 0.000 0.276 93 P C -0.527 176.813 177.300 0.067 0.000 1.585 93 P CA -0.349 62.786 63.100 0.058 0.000 1.162 93 P CB 0.591 32.315 31.700 0.040 0.000 1.556 94 N N 1.480 120.235 118.700 0.093 0.000 2.463 94 N HA 0.267 5.007 4.740 0.001 0.000 0.270 94 N C 0.243 175.823 175.510 0.118 0.000 1.205 94 N CA 0.033 53.146 53.050 0.105 0.000 0.974 94 N CB 1.124 39.682 38.487 0.119 0.000 1.197 94 N HN -0.017 nan 8.380 nan 0.000 0.504 95 K N 0.955 121.430 120.400 0.124 0.000 2.477 95 K HA 0.509 4.829 4.320 0.001 0.000 0.255 95 K C -0.662 176.027 176.600 0.148 0.000 0.952 95 K CA -0.524 55.833 56.287 0.116 0.000 0.826 95 K CB 1.959 34.499 32.500 0.067 0.000 1.331 95 K HN 0.381 nan 8.250 nan 0.000 0.437 96 L N 1.296 122.615 121.223 0.160 0.000 2.317 96 L HA 0.593 4.934 4.340 0.001 0.000 0.281 96 L C -0.458 176.474 176.870 0.104 0.000 1.024 96 L CA -1.287 53.646 54.840 0.155 0.000 0.810 96 L CB 1.742 43.924 42.059 0.206 0.000 1.240 96 L HN 0.141 nan 8.230 nan 0.000 0.427 97 V N 3.916 123.832 119.914 0.003 0.000 2.419 97 V HA 0.250 4.371 4.120 0.001 0.000 0.287 97 V C -0.263 175.803 176.094 -0.046 0.000 1.017 97 V CA -0.505 61.736 62.300 -0.098 0.000 0.844 97 V CB 1.815 33.374 31.823 -0.440 0.000 1.011 97 V HN 0.457 nan 8.190 nan 0.000 0.429 98 L N 5.475 126.738 121.223 0.066 0.000 2.367 98 L HA 0.522 4.862 4.340 0.001 0.000 0.275 98 L C -0.122 176.797 176.870 0.080 0.000 1.129 98 L CA 0.800 55.696 54.840 0.093 0.000 0.839 98 L CB 0.532 42.707 42.059 0.194 0.000 1.133 98 L HN 0.793 nan 8.230 nan 0.000 0.453 99 C N 3.570 122.939 119.300 0.115 0.000 2.614 99 C HA 0.512 4.972 4.460 0.001 0.000 0.320 99 C C -0.057 175.012 174.990 0.130 0.000 1.200 99 C CA -0.966 58.138 59.018 0.143 0.000 1.700 99 C CB 1.621 29.489 27.740 0.212 0.000 2.275 99 C HN 0.777 nan 8.230 nan 0.000 0.492 100 E N 0.706 120.984 120.200 0.130 0.000 2.266 100 E HA 0.465 4.815 4.350 0.001 0.000 0.277 100 E C -0.980 175.643 176.600 0.039 0.000 1.018 100 E CA -0.286 56.130 56.400 0.027 0.000 0.840 100 E CB 1.360 31.067 29.700 0.011 0.000 1.082 100 E HN 0.419 nan 8.360 nan 0.000 0.395 101 V N 4.048 123.892 119.914 -0.118 0.000 2.481 101 V HA 0.379 4.500 4.120 0.001 0.000 0.286 101 V C -0.506 175.385 176.094 -0.338 0.000 1.042 101 V CA -0.324 61.960 62.300 -0.027 0.000 0.928 101 V CB 0.279 32.155 31.823 0.089 0.000 0.986 101 V HN 0.499 nan 8.190 nan 0.000 0.462 102 F N 2.104 122.087 119.950 0.055 0.000 2.593 102 F HA 0.616 5.143 4.527 0.001 0.000 0.320 102 F C 0.424 176.267 175.800 0.071 0.000 1.060 102 F CA -1.060 56.943 58.000 0.004 0.000 0.940 102 F CB 1.826 40.768 39.000 -0.096 0.000 1.268 102 F HN 0.298 nan 8.300 nan 0.000 0.475 103 K N 0.129 120.656 120.400 0.212 0.000 2.179 103 K HA 0.195 4.516 4.320 0.001 0.000 0.238 103 K C 0.789 177.493 176.600 0.173 0.000 1.033 103 K CA -0.503 55.869 56.287 0.142 0.000 0.926 103 K CB 0.393 32.927 32.500 0.057 0.000 1.151 103 K HN 0.749 nan 8.250 nan 0.000 0.492 104 Y N 0.522 120.867 120.300 0.075 0.000 2.181 104 Y HA -0.301 4.249 4.550 0.001 0.000 0.284 104 Y C 1.198 177.178 175.900 0.133 0.000 1.179 104 Y CA 1.728 59.870 58.100 0.070 0.000 1.179 104 Y CB -0.690 37.764 38.460 -0.011 0.000 0.973 104 Y HN 0.602 nan 8.280 nan 0.000 0.519 105 N N 0.558 118.755 118.700 -0.839 0.000 2.313 105 N HA 0.033 4.773 4.740 0.001 0.000 0.207 105 N C 0.193 175.541 175.510 -0.271 0.000 1.141 105 N CA 0.345 53.057 53.050 -0.564 0.000 0.830 105 N CB -0.241 37.781 38.487 -0.775 0.000 1.008 105 N HN 0.572 nan 8.380 nan 0.000 0.481 106 R N -1.583 118.812 120.500 -0.175 0.000 3.922 106 R HA -0.173 4.168 4.340 0.001 0.000 0.447 106 R C -0.553 175.671 176.300 -0.128 0.000 1.035 106 R CA 0.836 56.771 56.100 -0.275 0.000 1.289 106 R CB -1.469 28.615 30.300 -0.359 0.000 1.906 106 R HN 0.437 nan 8.270 nan 0.000 0.540 107 R N 1.305 121.778 120.500 -0.045 0.000 2.500 107 R HA 0.276 4.616 4.340 0.001 0.000 0.275 107 R C -2.330 174.039 176.300 0.114 0.000 1.051 107 R CA -1.889 54.230 56.100 0.032 0.000 1.088 107 R CB 0.385 30.650 30.300 -0.058 0.000 1.063 107 R HN -0.174 nan 8.270 nan 0.000 0.511 108 P HA -0.063 nan 4.420 nan 0.000 0.265 108 P C -0.618 176.551 177.300 -0.218 0.000 1.193 108 P CA 0.284 63.144 63.100 -0.399 0.000 0.765 108 P CB 0.527 31.981 31.700 -0.410 0.000 0.823 109 A N 3.454 126.133 122.820 -0.235 0.000 2.448 109 A HA -0.007 4.313 4.320 0.001 0.000 0.239 109 A C 1.463 179.013 177.584 -0.057 0.000 1.080 109 A CA 0.119 52.109 52.037 -0.077 0.000 0.779 109 A CB -0.087 18.901 19.000 -0.019 0.000 1.026 109 A HN 0.528 nan 8.150 nan 0.000 0.499 110 E N 0.144 120.342 120.200 -0.004 0.000 2.130 110 E HA -0.152 4.198 4.350 0.001 0.000 0.196 110 E C 1.835 178.443 176.600 0.013 0.000 0.998 110 E CA 2.280 58.686 56.400 0.010 0.000 0.806 110 E CB -0.304 29.414 29.700 0.031 0.000 0.738 110 E HN 0.852 nan 8.360 nan 0.000 0.459 111 T N -1.641 112.924 114.554 0.018 0.000 3.206 111 T HA 0.083 4.434 4.350 0.001 0.000 0.253 111 T C 0.505 175.203 174.700 -0.003 0.000 1.042 111 T CA -0.396 61.721 62.100 0.028 0.000 0.931 111 T CB -0.240 68.655 68.868 0.044 0.000 1.029 111 T HN -0.132 nan 8.240 nan 0.000 0.564 112 N N 1.805 120.470 118.700 -0.059 0.000 2.663 112 N HA 0.213 4.954 4.740 0.001 0.000 0.250 112 N C 0.521 175.979 175.510 -0.086 0.000 1.129 112 N CA -0.524 52.449 53.050 -0.129 0.000 0.995 112 N CB -0.049 38.258 38.487 -0.301 0.000 1.324 112 N HN 0.458 nan 8.380 nan 0.000 0.512 113 L N 1.874 123.084 121.223 -0.021 0.000 2.607 113 L HA 0.222 4.562 4.340 0.001 0.000 0.228 113 L C 2.195 178.979 176.870 -0.143 0.000 1.123 113 L CA -0.055 54.798 54.840 0.021 0.000 0.890 113 L CB 0.022 42.183 42.059 0.170 0.000 1.103 113 L HN 0.417 nan 8.230 nan 0.000 0.468 114 R N -0.144 120.077 120.500 -0.465 0.000 2.090 114 R HA -0.189 4.152 4.340 0.001 0.000 0.228 114 R C 2.248 178.305 176.300 -0.405 0.000 1.110 114 R CA 1.286 56.788 56.100 -0.996 0.000 0.973 114 R CB -0.091 29.497 30.300 -1.186 0.000 0.869 114 R HN 0.290 nan 8.270 nan 0.000 0.440 115 H N -0.135 118.758 119.070 -0.296 0.000 2.289 115 H HA -0.094 4.463 4.556 0.001 0.000 0.296 115 H C 1.717 176.994 175.328 -0.086 0.000 1.091 115 H CA 2.770 58.727 56.048 -0.152 0.000 1.274 115 H CB -0.257 29.431 29.762 -0.123 0.000 1.364 115 H HN 0.107 nan 8.280 nan 0.000 0.490 116 T N -0.778 113.768 114.554 -0.013 0.000 2.746 116 T HA -0.226 4.125 4.350 0.001 0.000 0.267 116 T C 2.378 177.048 174.700 -0.050 0.000 1.039 116 T CA 1.261 63.345 62.100 -0.026 0.000 1.142 116 T CB -0.949 67.939 68.868 0.034 0.000 0.866 116 T HN 0.580 nan 8.240 nan 0.000 0.444 117 C N 1.698 120.965 119.300 -0.054 0.000 2.413 117 C HA -0.070 4.390 4.460 0.001 0.000 0.276 117 C C 2.703 177.683 174.990 -0.017 0.000 1.248 117 C CA 1.058 60.071 59.018 -0.009 0.000 1.742 117 C CB -0.967 26.789 27.740 0.028 0.000 2.017 117 C HN 0.497 nan 8.230 nan 0.000 0.481 118 K N -0.014 120.328 120.400 -0.096 0.000 2.044 118 K HA -0.185 4.136 4.320 0.001 0.000 0.210 118 K C 2.406 178.977 176.600 -0.048 0.000 1.049 118 K CA 1.682 57.930 56.287 -0.065 0.000 0.927 118 K CB -0.316 32.111 32.500 -0.122 0.000 0.713 118 K HN 0.568 nan 8.250 nan 0.000 0.443 119 R N 0.247 120.691 120.500 -0.094 0.000 2.081 119 R HA -0.083 4.258 4.340 0.001 0.000 0.235 119 R C 2.346 178.642 176.300 -0.006 0.000 1.131 119 R CA 1.274 57.336 56.100 -0.063 0.000 0.960 119 R CB -0.245 30.003 30.300 -0.086 0.000 0.856 119 R HN 0.233 nan 8.270 nan 0.000 0.436 120 I N 0.591 121.170 120.570 0.014 0.000 2.226 120 I HA -0.242 3.929 4.170 0.001 0.000 0.245 120 I C 2.288 178.453 176.117 0.079 0.000 1.100 120 I CA 1.344 62.675 61.300 0.052 0.000 1.374 120 I CB -0.644 37.398 38.000 0.069 0.000 1.057 120 I HN 0.202 nan 8.210 nan 0.000 0.413 121 M N 0.105 119.760 119.600 0.092 0.000 2.132 121 M HA -0.165 4.316 4.480 0.001 0.000 0.263 121 M C 1.799 178.153 176.300 0.089 0.000 1.065 121 M CA 1.462 56.840 55.300 0.130 0.000 1.122 121 M CB -1.345 31.354 32.600 0.163 0.000 1.365 121 M HN 0.129 nan 8.290 nan 0.000 0.411 122 D N 0.138 120.571 120.400 0.055 0.000 2.182 122 D HA -0.104 4.536 4.640 0.001 0.000 0.201 122 D C 2.019 178.333 176.300 0.024 0.000 0.986 122 D CA 1.078 55.099 54.000 0.034 0.000 0.847 122 D CB -0.137 40.672 40.800 0.015 0.000 0.942 122 D HN 0.341 nan 8.370 nan 0.000 0.467 123 M N -0.295 119.322 119.600 0.028 0.000 2.349 123 M HA -0.060 4.420 4.480 0.001 0.000 0.266 123 M C 1.475 177.787 176.300 0.021 0.000 1.076 123 M CA 0.675 55.988 55.300 0.022 0.000 1.126 123 M CB 0.531 33.148 32.600 0.027 0.000 1.392 123 M HN -0.060 nan 8.290 nan 0.000 0.440 124 V N -2.996 116.940 119.914 0.036 0.000 3.177 124 V HA 0.200 4.321 4.120 0.001 0.000 0.342 124 V C 1.617 177.697 176.094 -0.023 0.000 1.379 124 V CA 0.405 62.721 62.300 0.026 0.000 1.191 124 V CB -0.749 31.120 31.823 0.077 0.000 1.167 124 V HN 0.374 nan 8.190 nan 0.000 0.471 125 S N 1.605 117.278 115.700 -0.046 0.000 2.399 125 S HA -0.236 4.234 4.470 0.001 0.000 0.231 125 S C 1.702 176.053 174.600 -0.416 0.000 1.022 125 S CA 1.881 60.005 58.200 -0.127 0.000 0.983 125 S CB -0.777 62.394 63.200 -0.048 0.000 0.803 125 S HN 0.638 nan 8.310 nan 0.000 0.480 126 N N 1.727 120.246 118.700 -0.300 0.000 2.348 126 N HA -0.078 4.663 4.740 0.001 0.000 0.185 126 N C 1.434 176.738 175.510 -0.343 0.000 1.019 126 N CA 1.186 54.033 53.050 -0.339 0.000 0.880 126 N CB -0.404 38.008 38.487 -0.125 0.000 0.965 126 N HN 0.712 nan 8.380 nan 0.000 0.437 127 Q N -0.329 119.322 119.800 -0.248 0.000 2.280 127 Q HA 0.089 4.430 4.340 0.001 0.000 0.201 127 Q C -0.650 175.292 176.000 -0.098 0.000 0.890 127 Q CA -0.181 55.539 55.803 -0.139 0.000 0.947 127 Q CB 0.192 28.885 28.738 -0.074 0.000 1.081 127 Q HN 0.333 nan 8.270 nan 0.000 0.502 128 H N 0.456 119.521 119.070 -0.009 0.000 2.394 128 H HA -0.111 4.446 4.556 0.001 0.000 0.322 128 H C -2.341 172.970 175.328 -0.028 0.000 1.012 128 H CA 0.358 56.422 56.048 0.027 0.000 1.084 128 H CB -1.288 28.454 29.762 -0.032 0.000 1.597 128 H HN 0.343 nan 8.280 nan 0.000 0.375 129 P HA -0.018 nan 4.420 nan 0.000 0.271 129 P C 0.060 177.468 177.300 0.179 0.000 1.226 129 P CA 0.235 63.382 63.100 0.077 0.000 0.765 129 P CB 0.501 32.342 31.700 0.236 0.000 0.835 130 W N 3.897 125.030 121.300 -0.280 0.000 2.551 130 W HA 0.490 5.150 4.660 0.001 0.000 0.330 130 W C -0.436 175.844 176.519 -0.398 0.000 1.063 130 W CA -0.353 56.859 57.345 -0.220 0.000 1.222 130 W CB 0.568 29.941 29.460 -0.144 0.000 1.349 130 W HN 0.232 nan 8.180 nan 0.000 0.536 131 F N 0.954 121.070 119.950 0.277 0.000 2.563 131 F HA 0.721 5.249 4.527 0.001 0.000 0.316 131 F C 0.706 176.514 175.800 0.014 0.000 1.076 131 F CA -1.258 56.835 58.000 0.154 0.000 0.921 131 F CB 2.168 41.225 39.000 0.095 0.000 1.209 131 F HN 0.331 nan 8.300 nan 0.000 0.462 132 G N 2.702 111.593 108.800 0.152 0.000 2.702 132 G HA2 0.626 4.586 3.960 0.001 0.000 0.295 132 G HA3 0.626 4.586 3.960 0.001 0.000 0.295 132 G C -1.373 173.540 174.900 0.022 0.000 1.446 132 G CA -0.614 44.499 45.100 0.022 0.000 0.983 132 G HN 0.495 nan 8.290 nan 0.000 0.520 133 M N 1.749 121.339 119.600 -0.016 0.000 2.268 133 M HA 0.329 4.809 4.480 0.001 0.000 0.344 133 M C -0.351 175.877 176.300 -0.121 0.000 1.106 133 M CA -0.367 54.886 55.300 -0.079 0.000 1.010 133 M CB 2.398 34.908 32.600 -0.149 0.000 1.649 133 M HN 0.416 nan 8.290 nan 0.000 0.443 134 E N 2.553 122.662 120.200 -0.152 0.000 2.028 134 E HA 0.170 4.521 4.350 0.001 0.000 0.266 134 E C -0.936 175.444 176.600 -0.368 0.000 0.962 134 E CA -0.528 55.741 56.400 -0.218 0.000 0.784 134 E CB 0.940 30.536 29.700 -0.173 0.000 1.114 134 E HN 0.330 nan 8.360 nan 0.000 0.414 135 Q N 3.205 122.684 119.800 -0.535 0.000 2.323 135 Q HA 0.069 4.409 4.340 0.001 0.000 0.257 135 Q C -0.799 174.909 176.000 -0.488 0.000 1.022 135 Q CA 0.339 55.733 55.803 -0.682 0.000 0.919 135 Q CB 0.412 28.446 28.738 -1.174 0.000 1.220 135 Q HN 0.358 nan 8.270 nan 0.000 0.427 136 E N 3.101 123.129 120.200 -0.287 0.000 2.250 136 E HA 0.525 4.876 4.350 0.001 0.000 0.269 136 E C -1.117 175.535 176.600 0.086 0.000 1.018 136 E CA -0.766 55.541 56.400 -0.155 0.000 0.873 136 E CB 1.120 30.715 29.700 -0.174 0.000 1.134 136 E HN 0.640 nan 8.360 nan 0.000 0.403 137 Y N -2.627 117.694 120.300 0.036 0.000 2.702 137 Y HA 0.470 5.020 4.550 0.001 0.000 0.336 137 Y C -1.251 174.698 175.900 0.081 0.000 1.203 137 Y CA -1.109 57.069 58.100 0.130 0.000 1.072 137 Y CB 1.042 39.642 38.460 0.233 0.000 1.327 137 Y HN 0.244 nan 8.280 nan 0.000 0.456 138 T N 3.160 117.812 114.554 0.163 0.000 2.876 138 T HA 0.582 4.932 4.350 0.001 0.000 0.289 138 T C -0.845 173.922 174.700 0.111 0.000 1.014 138 T CA -0.702 61.429 62.100 0.051 0.000 0.986 138 T CB 1.358 70.192 68.868 -0.058 0.000 1.021 138 T HN 0.658 nan 8.240 nan 0.000 0.458 139 L N 3.773 125.072 121.223 0.128 0.000 2.292 139 L HA 0.545 4.886 4.340 0.001 0.000 0.284 139 L C -0.085 176.792 176.870 0.012 0.000 1.065 139 L CA -0.568 54.323 54.840 0.086 0.000 0.806 139 L CB 0.782 42.903 42.059 0.104 0.000 1.175 139 L HN 0.361 nan 8.230 nan 0.000 0.431 140 M N 2.153 121.729 119.600 -0.040 0.000 2.465 140 M HA 0.389 4.869 4.480 0.001 0.000 0.316 140 M C 0.344 176.646 176.300 0.004 0.000 1.121 140 M CA -0.455 54.806 55.300 -0.065 0.000 0.934 140 M CB 1.729 34.266 32.600 -0.104 0.000 1.692 140 M HN 0.577 nan 8.290 nan 0.000 0.444 141 G N 0.528 109.357 108.800 0.049 0.000 2.636 141 G HA2 0.161 4.122 3.960 0.001 0.000 0.246 141 G HA3 0.161 4.122 3.960 0.001 0.000 0.246 141 G C 0.779 175.688 174.900 0.016 0.000 1.216 141 G CA -0.087 45.065 45.100 0.087 0.000 0.854 141 G HN 0.822 nan 8.290 nan 0.000 0.572 142 T N -0.686 113.878 114.554 0.017 0.000 2.962 142 T HA -0.150 4.201 4.350 0.001 0.000 0.270 142 T C 1.828 176.518 174.700 -0.017 0.000 1.088 142 T CA 1.814 63.906 62.100 -0.012 0.000 1.127 142 T CB -0.394 68.467 68.868 -0.012 0.000 0.883 142 T HN 0.657 nan 8.240 nan 0.000 0.493 143 D N -0.015 120.382 120.400 -0.005 0.000 2.371 143 D HA 0.146 4.787 4.640 0.001 0.000 0.234 143 D C 1.528 177.817 176.300 -0.017 0.000 1.049 143 D CA 0.865 54.856 54.000 -0.014 0.000 0.907 143 D CB -1.049 39.743 40.800 -0.013 0.000 0.891 143 D HN 0.513 nan 8.370 nan 0.000 0.531 144 G N -0.346 108.441 108.800 -0.022 0.000 2.184 144 G HA2 -0.319 3.641 3.960 0.001 0.000 0.264 144 G HA3 -0.319 3.641 3.960 0.001 0.000 0.264 144 G C -0.008 174.877 174.900 -0.025 0.000 0.975 144 G CA 0.446 45.524 45.100 -0.037 0.000 0.642 144 G HN 0.694 nan 8.290 nan 0.000 0.536 145 H N 1.501 120.475 119.070 -0.161 0.000 2.473 145 H HA 0.570 5.126 4.556 0.001 0.000 0.327 145 H C -2.199 172.941 175.328 -0.315 0.000 1.105 145 H CA -1.846 54.056 56.048 -0.244 0.000 1.280 145 H CB 1.404 31.061 29.762 -0.176 0.000 1.450 145 H HN 0.090 nan 8.280 nan 0.000 0.492 146 P HA -0.075 nan 4.420 nan 0.000 0.268 146 P C -0.575 176.456 177.300 -0.447 0.000 1.208 146 P CA 0.052 62.650 63.100 -0.837 0.000 0.777 146 P CB 0.231 30.845 31.700 -1.810 0.000 0.875 147 F N 2.170 121.949 119.950 -0.284 0.000 2.538 147 F HA 0.341 4.868 4.527 0.001 0.000 0.371 147 F C 1.568 177.331 175.800 -0.062 0.000 1.087 147 F CA 1.599 59.535 58.000 -0.107 0.000 1.250 147 F CB -0.383 38.606 39.000 -0.018 0.000 1.110 147 F HN 0.668 nan 8.300 nan 0.000 0.570 148 G N 3.591 111.926 108.800 -0.775 0.000 2.205 148 G HA2 -0.341 3.620 3.960 0.001 0.000 0.261 148 G HA3 -0.341 3.620 3.960 0.001 0.000 0.261 148 G C -0.020 174.537 174.900 -0.570 0.000 0.980 148 G CA 0.000 44.551 45.100 -0.916 0.000 0.632 148 G HN 0.635 nan 8.290 nan 0.000 0.533 149 W N 1.473 122.463 121.300 -0.516 0.000 2.150 149 W HA 0.561 5.222 4.660 0.001 0.000 0.341 149 W C -1.732 174.649 176.519 -0.230 0.000 1.276 149 W CA -2.051 55.071 57.345 -0.372 0.000 1.238 149 W CB -0.346 28.797 29.460 -0.529 0.000 1.128 149 W HN -0.022 nan 8.180 nan 0.000 0.581 150 P HA -0.057 nan 4.420 nan 0.000 0.264 150 P C -0.062 177.310 177.300 0.120 0.000 1.193 150 P CA 0.172 63.289 63.100 0.030 0.000 0.763 150 P CB 0.552 32.256 31.700 0.007 0.000 0.810 151 S N 3.556 119.285 115.700 0.048 0.000 2.673 151 S HA -0.073 4.397 4.470 0.001 0.000 0.308 151 S C 0.806 175.353 174.600 -0.090 0.000 1.246 151 S CA 0.464 58.664 58.200 0.002 0.000 1.077 151 S CB -1.291 61.889 63.200 -0.033 0.000 0.814 151 S HN 0.567 nan 8.310 nan 0.000 0.503 152 N N 1.574 120.090 118.700 -0.307 0.000 2.782 152 N HA -0.144 4.597 4.740 0.001 0.000 0.251 152 N C -0.232 175.138 175.510 -0.234 0.000 1.101 152 N CA 1.496 54.342 53.050 -0.341 0.000 0.764 152 N CB -1.263 37.118 38.487 -0.175 0.000 1.122 152 N HN 0.822 nan 8.380 nan 0.000 0.561 153 G N -2.159 106.564 108.800 -0.129 0.000 2.749 153 G HA2 0.677 4.637 3.960 0.001 0.000 0.300 153 G HA3 0.677 4.637 3.960 0.001 0.000 0.300 153 G C -1.610 173.111 174.900 -0.298 0.000 1.352 153 G CA -0.812 44.191 45.100 -0.162 0.000 0.789 153 G HN 0.025 nan 8.290 nan 0.000 0.509 154 F N 1.198 121.191 119.950 0.072 0.000 2.532 154 F HA 0.593 5.121 4.527 0.001 0.000 0.321 154 F C -1.667 173.989 175.800 -0.240 0.000 1.089 154 F CA -1.644 56.256 58.000 -0.166 0.000 0.926 154 F CB 2.459 41.488 39.000 0.048 0.000 1.168 154 F HN 0.243 nan 8.300 nan 0.000 0.459 155 P HA 0.238 nan 4.420 nan 0.000 0.277 155 P C -0.022 177.347 177.300 0.115 0.000 1.271 155 P CA -0.314 62.682 63.100 -0.173 0.000 0.795 155 P CB 0.582 32.038 31.700 -0.406 0.000 1.101 156 G N 0.450 109.366 108.800 0.193 0.000 2.690 156 G HA2 0.248 4.208 3.960 0.001 0.000 0.239 156 G HA3 0.248 4.208 3.960 0.001 0.000 0.239 156 G C -2.277 172.812 174.900 0.315 0.000 1.233 156 G CA -0.611 44.611 45.100 0.204 0.000 0.847 156 G HN 0.387 nan 8.290 nan 0.000 0.588 157 P HA 0.031 nan 4.420 nan 0.000 0.269 157 P C 0.126 177.511 177.300 0.140 0.000 1.217 157 P CA 0.032 63.133 63.100 0.003 0.000 0.783 157 P CB 0.408 32.048 31.700 -0.101 0.000 0.898 158 Q N 0.165 120.006 119.800 0.069 0.000 2.432 158 Q HA 0.348 4.688 4.340 0.001 0.000 0.264 158 Q C 1.096 177.118 176.000 0.036 0.000 1.035 158 Q CA 0.993 56.929 55.803 0.222 0.000 0.908 158 Q CB 0.095 28.923 28.738 0.150 0.000 1.280 158 Q HN 0.808 nan 8.270 nan 0.000 0.455 159 G N 1.420 110.220 108.800 -0.001 0.000 4.083 159 G HA2 -0.144 3.817 3.960 0.001 0.000 0.179 159 G HA3 -0.144 3.817 3.960 0.001 0.000 0.179 159 G C -1.738 173.068 174.900 -0.156 0.000 2.061 159 G CA 0.000 45.048 45.100 -0.087 0.000 1.122 159 G HN 0.620 nan 8.290 nan 0.000 0.350 160 P HA 0.275 nan 4.420 nan 0.000 0.255 160 P C 0.647 177.702 177.300 -0.409 0.000 1.248 160 P CA 0.574 63.428 63.100 -0.410 0.000 0.807 160 P CB -0.035 31.367 31.700 -0.497 0.000 1.150 161 Y N -1.188 119.078 120.300 -0.056 0.000 2.397 161 Y HA 0.064 4.615 4.550 0.001 0.000 0.292 161 Y C 1.378 177.192 175.900 -0.142 0.000 1.115 161 Y CA -0.616 57.394 58.100 -0.149 0.000 1.208 161 Y CB -1.302 37.057 38.460 -0.167 0.000 1.046 161 Y HN -0.136 nan 8.280 nan 0.000 0.552 162 Y N 0.896 121.181 120.300 -0.026 0.000 2.729 162 Y HA 0.067 4.617 4.550 0.001 0.000 0.331 162 Y C 0.832 176.682 175.900 -0.083 0.000 1.208 162 Y CA -0.746 57.313 58.100 -0.068 0.000 1.521 162 Y CB -0.011 38.432 38.460 -0.028 0.000 1.233 162 Y HN 0.333 nan 8.280 nan 0.000 0.539 163 C N 4.396 123.304 119.300 -0.653 0.000 4.185 163 C HA -0.199 4.262 4.460 0.001 0.000 0.297 163 C C 1.206 176.063 174.990 -0.222 0.000 1.463 163 C CA 0.609 59.335 59.018 -0.486 0.000 2.032 163 C CB -2.444 24.927 27.740 -0.615 0.000 1.282 163 C HN 1.237 nan 8.230 nan 0.000 0.770 164 G N -0.854 107.836 108.800 -0.184 0.000 2.528 164 G HA2 0.542 4.503 3.960 0.001 0.000 0.289 164 G HA3 0.542 4.503 3.960 0.001 0.000 0.289 164 G C -0.751 174.130 174.900 -0.032 0.000 1.192 164 G CA 0.311 45.352 45.100 -0.097 0.000 0.921 164 G HN 0.960 nan 8.290 nan 0.000 0.512 165 V N -0.363 119.550 119.914 -0.002 0.000 2.760 165 V HA 0.911 5.032 4.120 0.001 0.000 0.309 165 V C 0.071 176.190 176.094 0.043 0.000 1.077 165 V CA 0.833 63.160 62.300 0.044 0.000 0.910 165 V CB 1.473 33.320 31.823 0.040 0.000 1.008 165 V HN 2.175 nan 8.190 nan 0.000 0.424 166 G N 3.925 112.771 108.800 0.077 0.000 2.535 166 G HA2 0.449 4.410 3.960 0.001 0.000 0.662 166 G HA3 0.449 4.410 3.960 0.001 0.000 0.662 166 G C 0.344 175.318 174.900 0.124 0.000 1.417 166 G CA -0.161 44.986 45.100 0.079 0.000 0.866 166 G HN 1.824 nan 8.290 nan 0.000 0.647 167 A N 0.727 123.629 122.820 0.136 0.000 2.019 167 A HA 0.065 4.386 4.320 0.001 0.000 0.219 167 A C 1.932 179.671 177.584 0.258 0.000 1.164 167 A CA 2.411 54.560 52.037 0.186 0.000 0.644 167 A CB -0.287 18.793 19.000 0.134 0.000 0.805 167 A HN 1.336 nan 8.150 nan 0.000 0.449 168 D N -0.880 119.638 120.400 0.198 0.000 2.328 168 D HA -0.051 4.590 4.640 0.001 0.000 0.226 168 D C 1.209 177.623 176.300 0.190 0.000 1.066 168 D CA 0.670 54.816 54.000 0.243 0.000 0.861 168 D CB -0.224 40.658 40.800 0.137 0.000 0.912 168 D HN 0.750 nan 8.370 nan 0.000 0.521 169 R N -1.391 119.149 120.500 0.066 0.000 2.658 169 R HA 0.341 4.682 4.340 0.001 0.000 0.223 169 R C -0.020 176.140 176.300 -0.233 0.000 0.985 169 R CA -0.170 55.868 56.100 -0.104 0.000 1.290 169 R CB 0.124 30.384 30.300 -0.066 0.000 1.723 169 R HN 0.021 nan 8.270 nan 0.000 0.527 170 A N 2.157 124.963 122.820 -0.023 0.000 2.341 170 A HA 0.581 4.901 4.320 0.001 0.000 0.326 170 A C -1.474 176.354 177.584 0.407 0.000 1.402 170 A CA -0.480 51.638 52.037 0.134 0.000 0.957 170 A CB 0.009 19.180 19.000 0.285 0.000 1.151 170 A HN 0.233 nan 8.150 nan 0.000 0.533 171 Y N 1.060 121.604 120.300 0.406 0.000 2.385 171 Y HA 0.500 5.051 4.550 0.001 0.000 0.341 171 Y C 1.281 177.606 175.900 0.708 0.000 0.965 171 Y CA -0.412 57.955 58.100 0.446 0.000 1.180 171 Y CB 1.167 39.812 38.460 0.309 0.000 1.139 171 Y HN 1.087 nan 8.280 nan 0.000 0.502 172 G N 2.461 111.673 108.800 0.686 0.000 2.148 172 G HA2 -0.263 3.697 3.960 0.001 0.000 0.203 172 G HA3 -0.263 3.697 3.960 0.001 0.000 0.203 172 G C 1.463 176.217 174.900 -0.243 0.000 0.993 172 G CA 0.143 45.380 45.100 0.228 0.000 0.661 172 G HN 0.597 nan 8.290 nan 0.000 0.518 173 R N 0.332 120.755 120.500 -0.128 0.000 2.154 173 R HA -0.154 4.187 4.340 0.001 0.000 0.248 173 R C 1.965 178.047 176.300 -0.363 0.000 1.155 173 R CA 2.105 57.963 56.100 -0.403 0.000 0.979 173 R CB -0.260 30.016 30.300 -0.041 0.000 0.869 173 R HN 0.452 nan 8.270 nan 0.000 0.452 174 D N 0.387 120.614 120.400 -0.288 0.000 2.116 174 D HA -0.194 4.447 4.640 0.001 0.000 0.193 174 D C 1.812 177.750 176.300 -0.604 0.000 0.998 174 D CA 1.289 55.086 54.000 -0.337 0.000 0.836 174 D CB -0.223 40.414 40.800 -0.271 0.000 0.951 174 D HN 0.219 nan 8.370 nan 0.000 0.449 175 I N 0.453 120.488 120.570 -0.892 0.000 2.163 175 I HA -0.239 3.932 4.170 0.001 0.000 0.243 175 I C 2.558 178.435 176.117 -0.401 0.000 1.085 175 I CA 0.745 61.574 61.300 -0.784 0.000 1.347 175 I CB -0.501 37.091 38.000 -0.680 0.000 1.044 175 I HN -0.110 nan 8.210 nan 0.000 0.408 176 V N 0.308 119.938 119.914 -0.473 0.000 2.332 176 V HA -0.255 3.866 4.120 0.001 0.000 0.248 176 V C 2.502 178.557 176.094 -0.064 0.000 1.055 176 V CA 1.789 63.905 62.300 -0.307 0.000 1.038 176 V CB -0.682 30.733 31.823 -0.681 0.000 0.651 176 V HN 0.420 nan 8.190 nan 0.000 0.450 177 E N 0.233 120.364 120.200 -0.115 0.000 2.072 177 E HA -0.134 4.217 4.350 0.001 0.000 0.191 177 E C 2.365 178.974 176.600 0.016 0.000 0.985 177 E CA 1.443 57.830 56.400 -0.022 0.000 0.801 177 E CB -0.455 29.214 29.700 -0.052 0.000 0.750 177 E HN 0.576 nan 8.360 nan 0.000 0.452 178 A N 1.339 124.159 122.820 0.001 0.000 1.898 178 A HA -0.205 4.116 4.320 0.001 0.000 0.216 178 A C 2.139 179.756 177.584 0.054 0.000 1.181 178 A CA 1.663 53.738 52.037 0.063 0.000 0.620 178 A CB -0.828 18.289 19.000 0.195 0.000 0.819 178 A HN 0.351 nan 8.150 nan 0.000 0.442 179 H N -2.337 116.699 119.070 -0.056 0.000 2.389 179 H HA -0.167 4.390 4.556 0.001 0.000 0.299 179 H C 1.923 177.197 175.328 -0.090 0.000 1.081 179 H CA 1.915 57.894 56.048 -0.115 0.000 1.345 179 H CB -0.287 29.348 29.762 -0.211 0.000 1.393 179 H HN 0.665 nan 8.280 nan 0.000 0.520 180 Y N 0.861 121.063 120.300 -0.164 0.000 2.145 180 Y HA -0.248 4.303 4.550 0.001 0.000 0.286 180 Y C 2.939 178.732 175.900 -0.179 0.000 1.145 180 Y CA 1.304 59.297 58.100 -0.177 0.000 1.148 180 Y CB 0.050 38.484 38.460 -0.044 0.000 0.981 180 Y HN 0.113 nan 8.280 nan 0.000 0.507 181 R N 0.783 121.337 120.500 0.091 0.000 2.092 181 R HA -0.110 4.230 4.340 0.001 0.000 0.231 181 R C 2.188 178.463 176.300 -0.043 0.000 1.119 181 R CA 1.427 57.535 56.100 0.012 0.000 0.970 181 R CB -0.910 29.377 30.300 -0.022 0.000 0.864 181 R HN 0.415 nan 8.270 nan 0.000 0.440 182 A N -0.532 122.208 122.820 -0.133 0.000 1.902 182 A HA -0.169 4.152 4.320 0.001 0.000 0.217 182 A C 2.510 179.968 177.584 -0.209 0.000 1.181 182 A CA 1.619 53.520 52.037 -0.227 0.000 0.623 182 A CB -1.092 17.718 19.000 -0.317 0.000 0.818 182 A HN 0.509 nan 8.150 nan 0.000 0.443 183 C N -0.713 118.395 119.300 -0.321 0.000 2.413 183 C HA -0.095 4.366 4.460 0.001 0.000 0.276 183 C C 2.643 177.561 174.990 -0.119 0.000 1.236 183 C CA 1.054 59.884 59.018 -0.313 0.000 1.735 183 C CB -1.574 25.857 27.740 -0.514 0.000 2.031 183 C HN 0.634 nan 8.230 nan 0.000 0.474 184 L N -0.617 120.588 121.223 -0.030 0.000 2.013 184 L HA -0.237 4.103 4.340 0.001 0.000 0.212 184 L C 2.525 179.426 176.870 0.052 0.000 1.073 184 L CA 2.138 57.004 54.840 0.043 0.000 0.753 184 L CB -0.838 41.275 42.059 0.090 0.000 0.890 184 L HN 0.436 nan 8.230 nan 0.000 0.432 185 Y N 0.402 120.661 120.300 -0.069 0.000 2.224 185 Y HA -0.252 4.298 4.550 0.001 0.000 0.289 185 Y C 2.464 178.336 175.900 -0.047 0.000 1.146 185 Y CA 1.335 59.398 58.100 -0.062 0.000 1.182 185 Y CB -0.156 38.248 38.460 -0.094 0.000 0.983 185 Y HN 0.122 nan 8.280 nan 0.000 0.524 186 A N -0.307 122.569 122.820 0.094 0.000 1.972 186 A HA 0.093 4.414 4.320 0.001 0.000 0.219 186 A C 2.037 179.698 177.584 0.128 0.000 1.169 186 A CA 1.658 53.735 52.037 0.067 0.000 0.635 186 A CB -1.328 17.647 19.000 -0.041 0.000 0.810 186 A HN 1.036 nan 8.150 nan 0.000 0.446 187 G N -2.689 106.164 108.800 0.088 0.000 2.168 187 G HA2 -0.125 3.836 3.960 0.001 0.000 0.197 187 G HA3 -0.125 3.836 3.960 0.001 0.000 0.197 187 G C 0.099 175.147 174.900 0.246 0.000 0.997 187 G CA -0.019 45.181 45.100 0.167 0.000 0.658 187 G HN 0.779 nan 8.290 nan 0.000 0.513 188 V N 1.007 120.946 119.914 0.043 0.000 2.614 188 V HA 0.306 4.426 4.120 0.001 0.000 0.291 188 V C 1.265 177.453 176.094 0.156 0.000 1.049 188 V CA 0.346 62.622 62.300 -0.040 0.000 1.038 188 V CB 1.643 33.292 31.823 -0.290 0.000 0.980 188 V HN 0.303 nan 8.190 nan 0.000 0.481 189 K N 5.092 125.736 120.400 0.406 0.000 2.502 189 K HA 0.284 4.605 4.320 0.001 0.000 0.244 189 K C -0.073 176.553 176.600 0.043 0.000 1.249 189 K CA -0.263 56.114 56.287 0.149 0.000 1.193 189 K CB -0.196 32.306 32.500 0.003 0.000 1.674 189 K HN 0.666 nan 8.250 nan 0.000 0.302 190 I N 1.710 122.270 120.570 -0.017 0.000 2.517 190 I HA -0.028 4.143 4.170 0.001 0.000 0.285 190 I C 0.861 176.943 176.117 -0.060 0.000 1.106 190 I CA 0.253 61.490 61.300 -0.105 0.000 1.402 190 I CB 1.086 38.893 38.000 -0.322 0.000 1.399 190 I HN 0.536 nan 8.210 nan 0.000 0.535 191 A N 5.477 128.276 122.820 -0.036 0.000 2.147 191 A HA 0.606 4.927 4.320 0.001 0.000 0.211 191 A C 0.882 178.501 177.584 0.059 0.000 1.160 191 A CA 0.742 52.789 52.037 0.015 0.000 0.781 191 A CB -0.233 18.771 19.000 0.006 0.000 0.842 191 A HN 0.956 nan 8.150 nan 0.000 0.475 192 G N -2.148 106.641 108.800 -0.020 0.000 2.337 192 G HA2 0.504 4.465 3.960 0.001 0.000 0.298 192 G HA3 0.504 4.465 3.960 0.001 0.000 0.298 192 G C -0.707 174.206 174.900 0.021 0.000 1.335 192 G CA 0.118 45.264 45.100 0.077 0.000 0.875 192 G HN 1.099 nan 8.290 nan 0.000 0.579 193 T N -1.588 113.076 114.554 0.183 0.000 2.868 193 T HA 0.805 5.156 4.350 0.001 0.000 0.306 193 T C -1.073 173.764 174.700 0.228 0.000 1.224 193 T CA -0.458 61.779 62.100 0.228 0.000 1.012 193 T CB 2.259 71.322 68.868 0.325 0.000 1.221 193 T HN 1.893 nan 8.240 nan 0.000 0.499 194 N N -0.043 118.795 118.700 0.230 0.000 2.636 194 N HA 0.465 5.205 4.740 0.001 0.000 0.261 194 N C -0.742 174.841 175.510 0.122 0.000 1.195 194 N CA -0.916 52.218 53.050 0.140 0.000 0.902 194 N CB 1.815 40.282 38.487 -0.034 0.000 1.627 194 N HN 1.079 nan 8.380 nan 0.000 0.491 195 A N 0.900 123.635 122.820 -0.141 0.000 2.531 195 A HA 0.230 4.551 4.320 0.001 0.000 0.236 195 A C 0.259 177.552 177.584 -0.486 0.000 1.062 195 A CA 0.350 51.879 52.037 -0.847 0.000 0.760 195 A CB 0.138 18.558 19.000 -0.967 0.000 0.995 195 A HN 0.666 nan 8.150 nan 0.000 0.501 196 E N 0.900 120.829 120.200 -0.452 0.000 2.316 196 E HA 0.355 4.706 4.350 0.001 0.000 0.258 196 E C 1.342 177.945 176.600 0.006 0.000 0.952 196 E CA -0.742 55.598 56.400 -0.100 0.000 0.818 196 E CB 1.633 31.270 29.700 -0.104 0.000 1.260 196 E HN 0.270 nan 8.360 nan 0.000 0.416 197 V N 0.685 120.695 119.914 0.160 0.000 2.332 197 V HA -0.182 3.938 4.120 0.001 0.000 0.248 197 V C 1.604 177.825 176.094 0.211 0.000 1.055 197 V CA 1.544 63.962 62.300 0.197 0.000 1.038 197 V CB -0.292 31.614 31.823 0.138 0.000 0.651 197 V HN 0.561 nan 8.190 nan 0.000 0.450 198 M N 2.093 121.776 119.600 0.137 0.000 2.211 198 M HA 0.281 4.762 4.480 0.001 0.000 0.356 198 M C -2.398 173.862 176.300 -0.067 0.000 1.216 198 M CA -1.788 53.613 55.300 0.169 0.000 1.134 198 M CB 1.458 34.177 32.600 0.197 0.000 1.564 198 M HN -0.028 nan 8.290 nan 0.000 0.463 199 P HA 0.125 nan 4.420 nan 0.000 0.271 199 P C -0.323 177.031 177.300 0.091 0.000 1.216 199 P CA 0.705 63.460 63.100 -0.575 0.000 0.776 199 P CB 0.877 31.782 31.700 -1.325 0.000 0.881 200 A N 1.112 123.987 122.820 0.091 0.000 3.384 200 A HA -0.241 4.080 4.320 0.001 0.000 0.260 200 A C 0.540 178.193 177.584 0.114 0.000 1.168 200 A CA 1.182 53.386 52.037 0.277 0.000 1.253 200 A CB -2.573 16.586 19.000 0.265 0.000 1.122 200 A HN 0.655 nan 8.150 nan 0.000 0.934 201 Q N -1.230 118.484 119.800 -0.143 0.000 2.256 201 Q HA 0.560 4.901 4.340 0.001 0.000 0.257 201 Q C -0.654 175.056 176.000 -0.483 0.000 0.936 201 Q CA -0.621 55.055 55.803 -0.212 0.000 0.903 201 Q CB 0.816 29.467 28.738 -0.146 0.000 1.263 201 Q HN 0.548 nan 8.270 nan 0.000 0.440 202 W N 1.067 122.019 121.300 -0.580 0.000 3.098 202 W HA 0.505 5.165 4.660 0.001 0.000 0.367 202 W C -0.883 175.241 176.519 -0.659 0.000 1.163 202 W CA -0.527 56.473 57.345 -0.576 0.000 1.113 202 W CB 1.453 30.575 29.460 -0.563 0.000 1.501 202 W HN 0.598 nan 8.180 nan 0.000 0.598 203 E N 0.865 121.060 120.200 -0.009 0.000 2.372 203 E HA 0.519 4.870 4.350 0.001 0.000 0.279 203 E C -1.879 174.833 176.600 0.186 0.000 0.946 203 E CA -0.724 55.662 56.400 -0.023 0.000 0.769 203 E CB 1.918 31.587 29.700 -0.052 0.000 1.230 203 E HN 0.266 nan 8.360 nan 0.000 0.442 204 F N 0.438 120.473 119.950 0.142 0.000 2.578 204 F HA 0.588 5.116 4.527 0.001 0.000 0.311 204 F C -1.057 174.733 175.800 -0.016 0.000 1.094 204 F CA -0.931 57.098 58.000 0.048 0.000 0.923 204 F CB 1.306 40.343 39.000 0.061 0.000 1.230 204 F HN 0.217 nan 8.300 nan 0.000 0.450 205 Q N 3.112 122.992 119.800 0.134 0.000 2.256 205 Q HA 0.638 4.979 4.340 0.001 0.000 0.257 205 Q C -1.005 175.059 176.000 0.108 0.000 0.936 205 Q CA -0.516 55.319 55.803 0.053 0.000 0.903 205 Q CB 2.323 31.078 28.738 0.028 0.000 1.263 205 Q HN 0.571 nan 8.270 nan 0.000 0.440 206 I N 2.049 122.662 120.570 0.072 0.000 2.436 206 I HA 0.835 5.005 4.170 0.001 0.000 0.289 206 I C 0.379 176.495 176.117 -0.003 0.000 1.010 206 I CA -0.119 61.216 61.300 0.059 0.000 1.098 206 I CB 0.863 38.924 38.000 0.100 0.000 1.266 206 I HN 0.755 nan 8.210 nan 0.000 0.434 207 G N 7.892 116.669 108.800 -0.039 0.000 2.369 207 G HA2 0.201 4.162 3.960 0.001 0.000 0.293 207 G HA3 0.201 4.162 3.960 0.001 0.000 0.293 207 G C -3.425 171.398 174.900 -0.129 0.000 1.301 207 G CA -0.763 44.286 45.100 -0.085 0.000 0.913 207 G HN 0.294 nan 8.290 nan 0.000 0.540 208 P HA 0.538 nan 4.420 nan 0.000 0.281 208 P C -0.461 176.630 177.300 -0.348 0.000 1.252 208 P CA -0.334 62.635 63.100 -0.219 0.000 0.778 208 P CB 1.118 32.681 31.700 -0.228 0.000 0.895 209 C N 2.831 122.024 119.300 -0.178 0.000 2.382 209 C HA 0.411 4.872 4.460 0.001 0.000 0.327 209 C C 0.535 175.529 174.990 0.007 0.000 1.250 209 C CA -0.349 58.566 59.018 -0.171 0.000 1.707 209 C CB 0.476 28.157 27.740 -0.097 0.000 2.272 209 C HN 0.598 nan 8.230 nan 0.000 0.506 210 E N 1.769 121.953 120.200 -0.027 0.000 2.200 210 E HA 0.494 4.845 4.350 0.001 0.000 0.283 210 E C 0.908 177.686 176.600 0.296 0.000 1.015 210 E CA 0.799 57.327 56.400 0.213 0.000 0.819 210 E CB 0.590 30.414 29.700 0.207 0.000 1.081 210 E HN 1.017 nan 8.360 nan 0.000 0.397 211 G N 4.140 113.213 108.800 0.455 0.000 2.556 211 G HA2 -0.373 3.587 3.960 0.001 0.000 0.283 211 G HA3 -0.373 3.587 3.960 0.001 0.000 0.283 211 G C 0.691 175.787 174.900 0.327 0.000 1.177 211 G CA 0.144 45.487 45.100 0.405 0.000 0.978 211 G HN 0.669 nan 8.290 nan 0.000 0.554 212 I N 2.421 123.140 120.570 0.249 0.000 2.614 212 I HA -0.003 4.167 4.170 0.001 0.000 0.258 212 I C 2.970 179.267 176.117 0.299 0.000 1.189 212 I CA 2.384 63.842 61.300 0.263 0.000 1.462 212 I CB -0.365 37.751 38.000 0.194 0.000 1.092 212 I HN 0.840 nan 8.210 nan 0.000 0.442 213 S N -0.485 115.359 115.700 0.240 0.000 2.474 213 S HA -0.228 4.242 4.470 0.001 0.000 0.235 213 S C 1.957 176.682 174.600 0.209 0.000 0.997 213 S CA 1.099 59.450 58.200 0.252 0.000 0.949 213 S CB -0.697 62.580 63.200 0.128 0.000 0.766 213 S HN 0.484 nan 8.310 nan 0.000 0.517 214 M N 3.017 122.702 119.600 0.142 0.000 2.067 214 M HA 0.144 4.625 4.480 0.001 0.000 0.260 214 M C 2.137 178.423 176.300 -0.024 0.000 1.069 214 M CA 1.991 57.316 55.300 0.041 0.000 1.117 214 M CB -1.365 31.215 32.600 -0.034 0.000 1.334 214 M HN 0.317 nan 8.290 nan 0.000 0.407 215 G N -0.565 108.187 108.800 -0.081 0.000 2.422 215 G HA2 -0.210 3.750 3.960 0.001 0.000 0.218 215 G HA3 -0.210 3.750 3.960 0.001 0.000 0.218 215 G C 1.192 176.054 174.900 -0.063 0.000 1.146 215 G CA 1.125 45.957 45.100 -0.448 0.000 0.769 215 G HN 0.483 nan 8.290 nan 0.000 0.547 216 D N 0.137 120.727 120.400 0.316 0.000 2.078 216 D HA -0.080 4.560 4.640 0.001 0.000 0.193 216 D C 2.170 178.672 176.300 0.336 0.000 0.990 216 D CA 0.887 55.154 54.000 0.444 0.000 0.827 216 D CB -0.582 40.519 40.800 0.502 0.000 0.975 216 D HN 0.408 nan 8.370 nan 0.000 0.451 217 H N -0.286 118.895 119.070 0.184 0.000 2.352 217 H HA -0.107 4.450 4.556 0.001 0.000 0.299 217 H C 2.206 177.507 175.328 -0.045 0.000 1.097 217 H CA 0.732 56.813 56.048 0.055 0.000 1.311 217 H CB -0.066 29.743 29.762 0.078 0.000 1.377 217 H HN 0.057 nan 8.280 nan 0.000 0.504 218 L N 0.268 121.517 121.223 0.043 0.000 2.017 218 L HA -0.142 4.198 4.340 0.001 0.000 0.208 218 L C 2.048 178.847 176.870 -0.118 0.000 1.073 218 L CA 1.503 56.281 54.840 -0.103 0.000 0.745 218 L CB -0.835 41.040 42.059 -0.306 0.000 0.894 218 L HN 0.226 nan 8.230 nan 0.000 0.432 219 W N -1.140 120.109 121.300 -0.084 0.000 2.363 219 W HA -0.164 4.497 4.660 0.001 0.000 0.296 219 W C 2.477 179.012 176.519 0.026 0.000 1.212 219 W CA 1.282 58.610 57.345 -0.029 0.000 1.260 219 W CB -0.355 29.093 29.460 -0.020 0.000 1.131 219 W HN -0.066 nan 8.180 nan 0.000 0.530 220 V N 0.262 120.279 119.914 0.171 0.000 2.453 220 V HA -0.249 3.872 4.120 0.001 0.000 0.247 220 V C 2.279 178.382 176.094 0.014 0.000 1.048 220 V CA 1.758 64.069 62.300 0.019 0.000 1.049 220 V CB -1.408 30.169 31.823 -0.410 0.000 0.672 220 V HN 0.227 nan 8.190 nan 0.000 0.457 221 A N 0.240 123.024 122.820 -0.059 0.000 1.933 221 A HA -0.224 4.096 4.320 0.001 0.000 0.218 221 A C 2.381 180.006 177.584 0.069 0.000 1.175 221 A CA 1.784 53.776 52.037 -0.075 0.000 0.628 221 A CB -0.440 18.501 19.000 -0.098 0.000 0.814 221 A HN 0.520 nan 8.150 nan 0.000 0.444 222 R N -2.131 118.453 120.500 0.141 0.000 2.092 222 R HA -0.041 4.300 4.340 0.001 0.000 0.231 222 R C 1.968 178.385 176.300 0.195 0.000 1.119 222 R CA 1.358 57.565 56.100 0.179 0.000 0.970 222 R CB -0.443 29.984 30.300 0.212 0.000 0.864 222 R HN 0.577 nan 8.270 nan 0.000 0.440 223 F N 1.657 121.723 119.950 0.193 0.000 2.075 223 F HA -0.160 4.367 4.527 0.001 0.000 0.297 223 F C 1.965 177.856 175.800 0.152 0.000 1.113 223 F CA 1.402 59.519 58.000 0.195 0.000 1.218 223 F CB -0.219 38.874 39.000 0.156 0.000 0.984 223 F HN -0.141 nan 8.300 nan 0.000 0.472 224 I N -0.208 120.460 120.570 0.165 0.000 2.248 224 I HA -0.304 3.867 4.170 0.001 0.000 0.248 224 I C 2.343 178.530 176.117 0.118 0.000 1.107 224 I CA 1.194 62.633 61.300 0.232 0.000 1.373 224 I CB -0.589 37.486 38.000 0.126 0.000 1.055 224 I HN 0.269 nan 8.210 nan 0.000 0.418 225 L N 0.240 121.436 121.223 -0.045 0.000 2.056 225 L HA -0.225 4.115 4.340 0.001 0.000 0.207 225 L C 2.630 179.299 176.870 -0.335 0.000 1.078 225 L CA 2.013 56.651 54.840 -0.336 0.000 0.749 225 L CB -0.873 40.763 42.059 -0.704 0.000 0.901 225 L HN 0.240 nan 8.230 nan 0.000 0.433 226 H N -0.677 118.232 119.070 -0.268 0.000 2.389 226 H HA 0.003 4.560 4.556 0.001 0.000 0.299 226 H C 2.353 177.458 175.328 -0.372 0.000 1.081 226 H CA 1.071 56.926 56.048 -0.322 0.000 1.345 226 H CB 0.010 29.586 29.762 -0.311 0.000 1.393 226 H HN 0.231 nan 8.280 nan 0.000 0.520 227 R N 0.675 120.930 120.500 -0.408 0.000 2.081 227 R HA -0.069 4.271 4.340 0.001 0.000 0.235 227 R C 2.497 178.603 176.300 -0.324 0.000 1.131 227 R CA 0.537 56.294 56.100 -0.573 0.000 0.960 227 R CB -0.778 28.826 30.300 -1.161 0.000 0.856 227 R HN 0.161 nan 8.270 nan 0.000 0.436 228 V N 0.174 120.046 119.914 -0.069 0.000 2.261 228 V HA -0.311 3.809 4.120 0.001 0.000 0.246 228 V C 2.578 178.758 176.094 0.142 0.000 1.047 228 V CA 1.769 64.156 62.300 0.145 0.000 1.015 228 V CB -0.581 31.366 31.823 0.207 0.000 0.642 228 V HN 0.328 nan 8.190 nan 0.000 0.446 229 C N -0.341 118.953 119.300 -0.010 0.000 2.413 229 C HA -0.179 4.282 4.460 0.001 0.000 0.277 229 C C 2.745 177.730 174.990 -0.008 0.000 1.265 229 C CA 1.341 60.343 59.018 -0.027 0.000 1.752 229 C CB -0.998 26.659 27.740 -0.139 0.000 1.998 229 C HN 0.690 nan 8.230 nan 0.000 0.489 230 E N 0.905 121.056 120.200 -0.082 0.000 2.085 230 E HA -0.251 4.100 4.350 0.001 0.000 0.194 230 E C 1.358 177.895 176.600 -0.105 0.000 0.994 230 E CA 1.582 57.913 56.400 -0.116 0.000 0.801 230 E CB -0.143 29.445 29.700 -0.186 0.000 0.743 230 E HN 0.551 nan 8.360 nan 0.000 0.453 231 D N -0.480 119.849 120.400 -0.119 0.000 2.218 231 D HA -0.142 4.499 4.640 0.001 0.000 0.204 231 D C 1.045 177.167 176.300 -0.296 0.000 0.976 231 D CA 0.880 54.745 54.000 -0.226 0.000 0.853 231 D CB -0.176 40.431 40.800 -0.321 0.000 0.939 231 D HN 0.256 nan 8.370 nan 0.000 0.481 232 F N -0.327 119.554 119.950 -0.114 0.000 2.693 232 F HA 0.271 4.798 4.527 0.001 0.000 0.303 232 F C 1.709 177.436 175.800 -0.122 0.000 1.097 232 F CA 0.030 57.958 58.000 -0.120 0.000 1.330 232 F CB 0.258 39.152 39.000 -0.177 0.000 1.067 232 F HN -0.064 nan 8.300 nan 0.000 0.565 233 G N 1.500 110.307 108.800 0.012 0.000 2.249 233 G HA2 -0.198 3.763 3.960 0.001 0.000 0.273 233 G HA3 -0.198 3.763 3.960 0.001 0.000 0.273 233 G C 0.007 174.894 174.900 -0.022 0.000 1.036 233 G CA 0.444 45.537 45.100 -0.011 0.000 0.824 233 G HN 0.540 nan 8.290 nan 0.000 0.504 234 V N -3.177 116.701 119.914 -0.061 0.000 3.155 234 V HA 0.911 5.031 4.120 0.001 0.000 0.313 234 V C 0.286 176.315 176.094 -0.109 0.000 1.162 234 V CA -1.901 60.330 62.300 -0.115 0.000 1.048 234 V CB 2.221 33.870 31.823 -0.291 0.000 1.092 234 V HN 0.291 nan 8.190 nan 0.000 0.447 235 I N 1.380 121.885 120.570 -0.108 0.000 2.530 235 I HA 0.782 4.953 4.170 0.001 0.000 0.297 235 I C 0.261 176.308 176.117 -0.116 0.000 1.011 235 I CA -0.786 60.451 61.300 -0.104 0.000 1.107 235 I CB 1.968 39.910 38.000 -0.097 0.000 1.285 235 I HN 0.983 nan 8.210 nan 0.000 0.436 236 A N 3.571 126.306 122.820 -0.140 0.000 2.292 236 A HA 0.655 4.975 4.320 0.001 0.000 0.319 236 A C -0.275 177.139 177.584 -0.282 0.000 1.206 236 A CA -0.379 51.529 52.037 -0.215 0.000 0.835 236 A CB 1.111 19.818 19.000 -0.488 0.000 1.164 236 A HN 0.627 nan 8.150 nan 0.000 0.505 237 T N 1.311 115.749 114.554 -0.194 0.000 2.823 237 T HA 0.569 4.919 4.350 0.001 0.000 0.279 237 T C -0.505 174.130 174.700 -0.108 0.000 0.998 237 T CA -0.327 61.655 62.100 -0.197 0.000 0.994 237 T CB 0.045 68.859 68.868 -0.089 0.000 0.960 237 T HN 0.347 nan 8.240 nan 0.000 0.448 238 F N 1.853 121.839 119.950 0.060 0.000 2.641 238 F HA 0.327 4.855 4.527 0.001 0.000 0.302 238 F C 0.988 176.797 175.800 0.015 0.000 1.098 238 F CA -1.363 56.654 58.000 0.028 0.000 1.318 238 F CB -0.581 38.420 39.000 0.002 0.000 1.035 238 F HN 0.567 nan 8.300 nan 0.000 0.551 239 D N 2.560 123.043 120.400 0.139 0.000 2.493 239 D HA 0.001 4.642 4.640 0.001 0.000 0.240 239 D C -1.353 174.999 176.300 0.086 0.000 1.142 239 D CA -1.065 52.990 54.000 0.093 0.000 0.872 239 D CB 1.166 41.994 40.800 0.046 0.000 1.173 239 D HN -0.060 nan 8.370 nan 0.000 0.467 240 P HA -0.070 nan 4.420 nan 0.000 0.226 240 P C -0.157 177.185 177.300 0.069 0.000 1.153 240 P CA 0.901 64.044 63.100 0.070 0.000 0.777 240 P CB 0.257 32.000 31.700 0.071 0.000 0.794 241 K N 0.341 120.780 120.400 0.065 0.000 2.895 241 K HA 0.260 4.580 4.320 0.001 0.000 0.191 241 K C -2.084 174.545 176.600 0.048 0.000 1.117 241 K CA -1.742 54.584 56.287 0.065 0.000 0.988 241 K CB 0.698 33.246 32.500 0.080 0.000 1.181 241 K HN -0.173 nan 8.250 nan 0.000 0.598 242 P HA -0.013 nan 4.420 nan 0.000 0.222 242 P C -0.055 177.226 177.300 -0.032 0.000 1.153 242 P CA 0.533 63.620 63.100 -0.022 0.000 0.798 242 P CB 0.419 32.075 31.700 -0.072 0.000 0.796 243 I N 2.070 122.643 120.570 0.006 0.000 2.410 243 I HA 0.319 4.490 4.170 0.001 0.000 0.286 243 I C -2.523 173.715 176.117 0.200 0.000 1.009 243 I CA -3.460 57.882 61.300 0.070 0.000 1.111 243 I CB 1.430 39.416 38.000 -0.022 0.000 1.262 243 I HN -0.172 nan 8.210 nan 0.000 0.443 244 P HA 0.436 nan 4.420 nan 0.000 0.274 244 P C 0.384 177.838 177.300 0.257 0.000 1.231 244 P CA 0.548 63.763 63.100 0.191 0.000 0.790 244 P CB 1.483 33.272 31.700 0.148 0.000 0.951 245 G N 2.046 110.936 108.800 0.150 0.000 2.443 245 G HA2 -0.225 3.736 3.960 0.001 0.000 0.209 245 G HA3 -0.225 3.736 3.960 0.001 0.000 0.209 245 G C -0.110 174.757 174.900 -0.056 0.000 1.176 245 G CA -0.308 44.833 45.100 0.068 0.000 1.074 245 G HN 0.607 nan 8.290 nan 0.000 0.577 246 N N 1.488 120.028 118.700 -0.266 0.000 3.115 246 N HA 0.336 5.077 4.740 0.001 0.000 0.305 246 N C -1.170 173.795 175.510 -0.908 0.000 1.305 246 N CA 0.144 52.933 53.050 -0.435 0.000 1.154 246 N CB -0.743 37.471 38.487 -0.455 0.000 1.454 246 N HN 0.415 nan 8.380 nan 0.000 0.551 247 W N -0.103 120.993 121.300 -0.339 0.000 3.022 247 W HA 0.400 5.061 4.660 0.001 0.000 0.335 247 W C 0.178 176.464 176.519 -0.388 0.000 1.133 247 W CA -0.947 56.274 57.345 -0.208 0.000 1.219 247 W CB 0.866 30.351 29.460 0.041 0.000 1.409 247 W HN -0.112 nan 8.180 nan 0.000 0.507 248 N N 0.765 119.498 118.700 0.056 0.000 2.508 248 N HA 0.307 5.048 4.740 0.001 0.000 0.264 248 N C 0.366 175.914 175.510 0.064 0.000 1.216 248 N CA 0.133 53.194 53.050 0.017 0.000 0.943 248 N CB 0.934 39.492 38.487 0.117 0.000 1.113 248 N HN 0.651 nan 8.380 nan 0.000 0.447 249 G N -0.103 108.738 108.800 0.069 0.000 2.588 249 G HA2 0.519 4.480 3.960 0.001 0.000 0.281 249 G HA3 0.519 4.480 3.960 0.001 0.000 0.281 249 G C -1.027 173.910 174.900 0.062 0.000 1.236 249 G CA -0.406 44.740 45.100 0.076 0.000 0.969 249 G HN 0.610 nan 8.290 nan 0.000 0.504 250 A N -0.761 122.089 122.820 0.050 0.000 2.318 250 A HA 0.823 5.144 4.320 0.001 0.000 0.317 250 A C 0.337 177.923 177.584 0.004 0.000 1.159 250 A CA 0.091 52.138 52.037 0.017 0.000 0.799 250 A CB 1.356 20.377 19.000 0.035 0.000 1.194 250 A HN 1.342 nan 8.150 nan 0.000 0.479 251 G N -0.870 107.896 108.800 -0.056 0.000 2.667 251 G HA2 0.486 4.447 3.960 0.001 0.000 0.310 251 G HA3 0.486 4.447 3.960 0.001 0.000 0.310 251 G C -0.743 174.040 174.900 -0.194 0.000 1.259 251 G CA -0.335 44.725 45.100 -0.065 0.000 1.019 251 G HN 1.107 nan 8.290 nan 0.000 0.496 252 C N 1.277 120.479 119.300 -0.164 0.000 3.414 252 C HA 0.443 4.903 4.460 0.001 0.000 0.208 252 C C 0.309 175.225 174.990 -0.124 0.000 1.422 252 C CA -0.770 58.104 59.018 -0.239 0.000 1.437 252 C CB -2.273 25.289 27.740 -0.297 0.000 1.850 252 C HN 0.748 nan 8.230 nan 0.000 0.481 253 H N 1.680 120.684 119.070 -0.110 0.000 3.125 253 H HA 0.054 4.611 4.556 0.001 0.000 0.310 253 H C 0.552 175.841 175.328 -0.065 0.000 0.980 253 H CA 0.512 56.524 56.048 -0.060 0.000 1.422 253 H CB 0.585 30.345 29.762 -0.003 0.000 1.432 253 H HN 0.419 nan 8.280 nan 0.000 0.577 254 T N 5.189 119.786 114.554 0.071 0.000 2.770 254 T HA 0.119 4.470 4.350 0.001 0.000 0.297 254 T C 0.278 175.046 174.700 0.113 0.000 0.997 254 T CA -0.940 61.192 62.100 0.053 0.000 0.949 254 T CB 0.250 69.104 68.868 -0.022 0.000 0.941 254 T HN 0.550 nan 8.240 nan 0.000 0.457 255 N N 2.657 121.426 118.700 0.115 0.000 2.479 255 N HA 0.515 5.255 4.740 0.001 0.000 0.285 255 N C -1.168 174.402 175.510 0.101 0.000 1.075 255 N CA -0.275 52.832 53.050 0.096 0.000 0.967 255 N CB 1.480 39.972 38.487 0.008 0.000 1.137 255 N HN 0.457 nan 8.380 nan 0.000 0.472 256 F N 1.094 120.878 119.950 -0.277 0.000 2.596 256 F HA 0.433 4.960 4.527 0.001 0.000 0.311 256 F C -1.025 174.578 175.800 -0.329 0.000 1.116 256 F CA -0.871 56.895 58.000 -0.389 0.000 0.957 256 F CB 1.276 39.987 39.000 -0.482 0.000 1.250 256 F HN 0.437 nan 8.300 nan 0.000 0.444 257 S N 2.706 117.904 115.700 -0.837 0.000 2.537 257 S HA 0.786 5.256 4.470 0.001 0.000 0.270 257 S C -0.833 173.231 174.600 -0.894 0.000 1.142 257 S CA -0.248 57.473 58.200 -0.798 0.000 0.870 257 S CB 1.533 64.558 63.200 -0.291 0.000 1.112 257 S HN 0.981 nan 8.310 nan 0.000 0.466 258 T N -0.648 113.487 114.554 -0.699 0.000 2.923 258 T HA 0.483 4.833 4.350 0.001 0.000 0.281 258 T C 1.029 175.476 174.700 -0.421 0.000 0.995 258 T CA -0.853 60.970 62.100 -0.462 0.000 0.985 258 T CB 1.274 69.962 68.868 -0.301 0.000 1.114 258 T HN 0.764 nan 8.240 nan 0.000 0.548 259 K N 0.122 120.313 120.400 -0.350 0.000 2.063 259 K HA -0.135 4.186 4.320 0.001 0.000 0.208 259 K C 2.399 178.834 176.600 -0.275 0.000 1.048 259 K CA 1.429 57.521 56.287 -0.325 0.000 0.928 259 K CB -0.884 31.511 32.500 -0.175 0.000 0.713 259 K HN 0.714 nan 8.250 nan 0.000 0.442 260 A N 1.133 123.776 122.820 -0.295 0.000 1.940 260 A HA -0.181 4.140 4.320 0.001 0.000 0.219 260 A C 2.084 179.546 177.584 -0.203 0.000 1.176 260 A CA 1.835 53.646 52.037 -0.375 0.000 0.631 260 A CB -0.442 18.100 19.000 -0.762 0.000 0.814 260 A HN 0.370 nan 8.150 nan 0.000 0.446 261 M N -1.331 118.175 119.600 -0.157 0.000 2.319 261 M HA -0.046 4.435 4.480 0.001 0.000 0.265 261 M C 2.037 178.307 176.300 -0.049 0.000 1.068 261 M CA 0.988 56.271 55.300 -0.028 0.000 1.118 261 M CB -0.134 32.432 32.600 -0.056 0.000 1.395 261 M HN 0.306 nan 8.290 nan 0.000 0.435 262 R N 0.044 120.460 120.500 -0.140 0.000 2.276 262 R HA 0.102 4.443 4.340 0.001 0.000 0.196 262 R C 0.325 176.575 176.300 -0.083 0.000 0.961 262 R CA 0.295 56.317 56.100 -0.129 0.000 1.024 262 R CB 0.080 30.216 30.300 -0.275 0.000 0.940 262 R HN 0.461 nan 8.270 nan 0.000 0.480 263 E N 0.949 121.106 120.200 -0.073 0.000 2.351 263 E HA 0.045 4.396 4.350 0.001 0.000 0.255 263 E C -0.270 176.333 176.600 0.005 0.000 1.188 263 E CA -0.583 55.794 56.400 -0.038 0.000 0.940 263 E CB 0.627 30.299 29.700 -0.046 0.000 1.094 263 E HN -0.068 nan 8.360 nan 0.000 0.474 264 E N 1.356 121.562 120.200 0.011 0.000 2.465 264 E HA -0.080 4.270 4.350 0.001 0.000 0.260 264 E C -0.424 176.201 176.600 0.042 0.000 0.980 264 E CA 0.438 56.850 56.400 0.020 0.000 0.927 264 E CB 0.038 29.747 29.700 0.014 0.000 0.934 264 E HN 0.530 nan 8.360 nan 0.000 0.459 265 N N 0.965 119.684 118.700 0.032 0.000 2.782 265 N HA -0.207 4.534 4.740 0.001 0.000 0.251 265 N C 1.001 176.548 175.510 0.063 0.000 1.101 265 N CA 0.562 53.628 53.050 0.026 0.000 0.764 265 N CB -1.100 37.392 38.487 0.007 0.000 1.122 265 N HN 0.652 nan 8.380 nan 0.000 0.561 266 G N 0.027 108.889 108.800 0.103 0.000 2.498 266 G HA2 -0.190 3.770 3.960 0.001 0.000 0.219 266 G HA3 -0.190 3.770 3.960 0.001 0.000 0.219 266 G C 1.372 176.352 174.900 0.132 0.000 1.119 266 G CA 0.762 45.980 45.100 0.198 0.000 0.766 266 G HN 0.306 nan 8.290 nan 0.000 0.552 267 L N 0.882 122.128 121.223 0.038 0.000 2.129 267 L HA -0.086 4.255 4.340 0.001 0.000 0.212 267 L C 2.646 179.482 176.870 -0.057 0.000 1.087 267 L CA 2.294 57.133 54.840 -0.002 0.000 0.757 267 L CB -0.433 41.613 42.059 -0.023 0.000 0.896 267 L HN 0.295 nan 8.230 nan 0.000 0.434 268 K N -1.657 118.655 120.400 -0.147 0.000 2.074 268 K HA -0.255 4.066 4.320 0.001 0.000 0.209 268 K C 2.043 178.429 176.600 -0.355 0.000 1.048 268 K CA 2.235 58.328 56.287 -0.322 0.000 0.926 268 K CB -0.332 31.843 32.500 -0.542 0.000 0.713 268 K HN 0.405 nan 8.250 nan 0.000 0.444 269 Y N 0.511 120.801 120.300 -0.016 0.000 2.337 269 Y HA -0.009 4.541 4.550 0.001 0.000 0.293 269 Y C 2.024 177.927 175.900 0.004 0.000 1.123 269 Y CA 0.651 58.746 58.100 -0.009 0.000 1.201 269 Y CB -0.172 38.278 38.460 -0.016 0.000 1.011 269 Y HN -0.006 nan 8.280 nan 0.000 0.545 270 I N 0.338 120.994 120.570 0.144 0.000 2.118 270 I HA -0.360 3.811 4.170 0.001 0.000 0.241 270 I C 2.163 178.249 176.117 -0.053 0.000 1.070 270 I CA 1.829 63.187 61.300 0.097 0.000 1.327 270 I CB -0.392 37.680 38.000 0.120 0.000 1.034 270 I HN 0.252 nan 8.210 nan 0.000 0.405 271 E N 0.457 120.622 120.200 -0.057 0.000 2.077 271 E HA -0.239 4.111 4.350 0.001 0.000 0.193 271 E C 2.125 178.679 176.600 -0.077 0.000 0.989 271 E CA 1.248 57.598 56.400 -0.083 0.000 0.800 271 E CB -0.036 29.617 29.700 -0.078 0.000 0.746 271 E HN 0.491 nan 8.360 nan 0.000 0.452 272 E N 0.228 120.398 120.200 -0.050 0.000 2.110 272 E HA -0.199 4.152 4.350 0.001 0.000 0.193 272 E C 2.066 178.663 176.600 -0.004 0.000 0.988 272 E CA 0.861 57.250 56.400 -0.018 0.000 0.804 272 E CB -0.105 29.611 29.700 0.026 0.000 0.745 272 E HN 0.243 nan 8.360 nan 0.000 0.458 273 A N 1.240 124.066 122.820 0.009 0.000 1.902 273 A HA -0.170 4.150 4.320 0.001 0.000 0.217 273 A C 2.176 179.697 177.584 -0.104 0.000 1.181 273 A CA 1.056 53.114 52.037 0.034 0.000 0.623 273 A CB -0.576 18.535 19.000 0.185 0.000 0.818 273 A HN 0.128 nan 8.150 nan 0.000 0.443 274 I N -0.492 119.923 120.570 -0.259 0.000 2.163 274 I HA -0.274 3.896 4.170 0.001 0.000 0.243 274 I C 2.566 178.631 176.117 -0.086 0.000 1.085 274 I CA 1.879 63.066 61.300 -0.189 0.000 1.347 274 I CB -0.359 37.529 38.000 -0.186 0.000 1.044 274 I HN 0.466 nan 8.210 nan 0.000 0.408 275 E N 1.795 121.943 120.200 -0.086 0.000 2.097 275 E HA -0.257 4.094 4.350 0.001 0.000 0.196 275 E C 2.008 178.528 176.600 -0.133 0.000 1.000 275 E CA 1.798 58.142 56.400 -0.095 0.000 0.804 275 E CB -0.106 29.556 29.700 -0.064 0.000 0.740 275 E HN 0.336 nan 8.360 nan 0.000 0.454 276 K N -0.247 120.098 120.400 -0.092 0.000 2.097 276 K HA -0.034 4.287 4.320 0.001 0.000 0.205 276 K C 2.269 178.782 176.600 -0.145 0.000 1.050 276 K CA 1.262 57.500 56.287 -0.080 0.000 0.938 276 K CB -0.174 32.324 32.500 -0.003 0.000 0.718 276 K HN 0.180 nan 8.250 nan 0.000 0.442 277 L N 1.242 122.360 121.223 -0.175 0.000 2.141 277 L HA -0.171 4.169 4.340 0.001 0.000 0.209 277 L C 2.505 178.967 176.870 -0.680 0.000 1.094 277 L CA 1.169 55.845 54.840 -0.273 0.000 0.763 277 L CB -0.539 41.488 42.059 -0.053 0.000 0.908 277 L HN 0.268 nan 8.230 nan 0.000 0.437 278 S N -0.318 114.819 115.700 -0.938 0.000 2.419 278 S HA -0.202 4.268 4.470 0.001 0.000 0.233 278 S C 1.748 175.950 174.600 -0.663 0.000 1.016 278 S CA 0.977 58.322 58.200 -1.426 0.000 0.974 278 S CB -0.264 62.478 63.200 -0.763 0.000 0.786 278 S HN 0.427 nan 8.310 nan 0.000 0.492 279 K N 0.235 120.416 120.400 -0.365 0.000 2.404 279 K HA 0.280 4.601 4.320 0.001 0.000 0.194 279 K C 1.166 177.706 176.600 -0.100 0.000 1.023 279 K CA 0.099 56.276 56.287 -0.183 0.000 1.094 279 K CB 0.215 32.641 32.500 -0.124 0.000 0.841 279 K HN 0.196 nan 8.250 nan 0.000 0.523 280 R N -0.273 120.167 120.500 -0.100 0.000 2.698 280 R HA 0.076 4.417 4.340 0.001 0.000 0.422 280 R C 0.571 176.956 176.300 0.142 0.000 1.073 280 R CA -0.022 56.110 56.100 0.054 0.000 1.054 280 R CB 0.115 30.476 30.300 0.102 0.000 1.373 280 R HN 0.175 nan 8.270 nan 0.000 0.593 281 H N 0.381 119.451 119.070 0.000 0.000 2.321 281 H HA -0.072 4.485 4.556 0.001 0.000 0.300 281 H C 1.720 177.120 175.328 0.120 0.000 1.087 281 H CA 1.833 57.934 56.048 0.089 0.000 1.319 281 H CB 0.597 30.442 29.762 0.138 0.000 1.379 281 H HN 0.084 nan 8.280 nan 0.000 0.501 282 Q N -0.446 119.393 119.800 0.065 0.000 2.084 282 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 282 Q C 2.200 178.186 176.000 -0.022 0.000 0.978 282 Q CA 1.684 57.488 55.803 0.002 0.000 0.844 282 Q CB -0.753 28.039 28.738 0.091 0.000 0.898 282 Q HN 0.656 nan 8.270 nan 0.000 0.426 283 Y N 0.723 120.995 120.300 -0.046 0.000 2.224 283 Y HA -0.224 4.326 4.550 0.001 0.000 0.289 283 Y C 2.151 177.931 175.900 -0.201 0.000 1.146 283 Y CA 1.687 59.743 58.100 -0.072 0.000 1.182 283 Y CB -0.190 38.263 38.460 -0.012 0.000 0.983 283 Y HN 0.272 nan 8.280 nan 0.000 0.524 284 H N -0.925 117.947 119.070 -0.331 0.000 2.363 284 H HA -0.125 4.432 4.556 0.001 0.000 0.301 284 H C 2.215 176.976 175.328 -0.946 0.000 1.074 284 H CA 1.468 57.058 56.048 -0.763 0.000 1.354 284 H CB 0.143 29.521 29.762 -0.639 0.000 1.397 284 H HN 0.299 nan 8.280 nan 0.000 0.516 285 I N 1.218 121.495 120.570 -0.489 0.000 2.208 285 I HA -0.262 3.908 4.170 0.001 0.000 0.245 285 I C 2.381 178.382 176.117 -0.194 0.000 1.097 285 I CA 1.219 62.344 61.300 -0.291 0.000 1.363 285 I CB -0.787 37.078 38.000 -0.226 0.000 1.051 285 I HN 0.221 nan 8.210 nan 0.000 0.413 286 R N 0.489 120.856 120.500 -0.222 0.000 2.152 286 R HA -0.087 4.254 4.340 0.001 0.000 0.232 286 R C 2.045 178.226 176.300 -0.199 0.000 1.117 286 R CA 1.363 57.361 56.100 -0.171 0.000 0.981 286 R CB -0.261 29.945 30.300 -0.155 0.000 0.870 286 R HN 0.349 nan 8.270 nan 0.000 0.451 287 A N -0.406 122.207 122.820 -0.345 0.000 2.218 287 A HA -0.021 4.299 4.320 0.001 0.000 0.209 287 A C 0.819 178.460 177.584 0.095 0.000 1.168 287 A CA 0.448 52.343 52.037 -0.236 0.000 0.804 287 A CB 0.065 18.786 19.000 -0.465 0.000 0.834 287 A HN 0.212 nan 8.150 nan 0.000 0.482 288 Y N 0.463 120.705 120.300 -0.098 0.000 2.457 288 Y HA 0.235 4.786 4.550 0.001 0.000 0.263 288 Y C -0.077 175.806 175.900 -0.027 0.000 1.164 288 Y CA -0.737 57.334 58.100 -0.048 0.000 1.274 288 Y CB -0.144 38.308 38.460 -0.013 0.000 1.097 288 Y HN 0.662 nan 8.280 nan 0.000 0.523 289 D N -3.490 116.981 120.400 0.118 0.000 2.615 289 D HA 0.317 4.957 4.640 0.001 0.000 0.267 289 D C -2.749 173.591 176.300 0.067 0.000 1.236 289 D CA -2.031 52.015 54.000 0.076 0.000 0.839 289 D CB 1.586 42.431 40.800 0.074 0.000 1.380 289 D HN -0.334 nan 8.370 nan 0.000 0.433 290 P HA 0.086 nan 4.420 nan 0.000 0.237 290 P C 0.019 177.356 177.300 0.062 0.000 1.178 290 P CA 0.591 63.739 63.100 0.079 0.000 0.766 290 P CB 0.202 31.963 31.700 0.101 0.000 0.876 291 K N -0.502 119.931 120.400 0.055 0.000 2.699 291 K HA 0.359 4.679 4.320 0.001 0.000 0.210 291 K C 0.761 177.383 176.600 0.036 0.000 1.076 291 K CA 0.086 56.400 56.287 0.046 0.000 1.109 291 K CB -0.238 32.291 32.500 0.048 0.000 0.862 291 K HN -0.008 nan 8.250 nan 0.000 0.470 292 G N 0.847 109.664 108.800 0.027 0.000 2.258 292 G HA2 -0.297 3.663 3.960 0.001 0.000 0.274 292 G HA3 -0.297 3.663 3.960 0.001 0.000 0.274 292 G C 0.701 175.606 174.900 0.009 0.000 1.021 292 G CA 0.542 45.646 45.100 0.006 0.000 0.798 292 G HN 0.615 nan 8.290 nan 0.000 0.507 293 G N -1.892 106.925 108.800 0.029 0.000 2.229 293 G HA2 -0.193 3.768 3.960 0.001 0.000 0.189 293 G HA3 -0.193 3.768 3.960 0.001 0.000 0.189 293 G C 1.179 176.111 174.900 0.053 0.000 1.000 293 G CA 0.592 45.716 45.100 0.039 0.000 0.663 293 G HN 0.970 nan 8.290 nan 0.000 0.493 294 L N 0.452 121.705 121.223 0.050 0.000 2.156 294 L HA 0.073 4.413 4.340 0.001 0.000 0.208 294 L C 2.426 179.332 176.870 0.061 0.000 1.095 294 L CA 1.587 56.459 54.840 0.053 0.000 0.770 294 L CB -0.297 41.790 42.059 0.047 0.000 0.914 294 L HN 0.109 nan 8.230 nan 0.000 0.439 295 D N -0.169 120.269 120.400 0.063 0.000 2.103 295 D HA -0.147 4.494 4.640 0.001 0.000 0.199 295 D C 1.879 178.225 176.300 0.076 0.000 0.978 295 D CA 0.909 54.949 54.000 0.067 0.000 0.829 295 D CB -0.213 40.627 40.800 0.067 0.000 0.981 295 D HN 0.128 nan 8.370 nan 0.000 0.464 296 N N 0.728 119.477 118.700 0.082 0.000 2.443 296 N HA -0.087 4.654 4.740 0.001 0.000 0.184 296 N C 1.529 177.098 175.510 0.098 0.000 1.037 296 N CA 0.707 53.814 53.050 0.095 0.000 0.896 296 N CB -0.085 38.468 38.487 0.110 0.000 0.959 296 N HN 0.092 nan 8.380 nan 0.000 0.442 297 A N 0.831 123.704 122.820 0.089 0.000 1.978 297 A HA -0.112 4.209 4.320 0.001 0.000 0.220 297 A C 2.171 179.813 177.584 0.097 0.000 1.170 297 A CA 1.090 53.182 52.037 0.091 0.000 0.636 297 A CB -0.264 18.783 19.000 0.079 0.000 0.810 297 A HN 0.280 nan 8.150 nan 0.000 0.448 298 R N -1.499 119.057 120.500 0.093 0.000 2.236 298 R HA 0.044 4.384 4.340 0.001 0.000 0.208 298 R C 2.278 178.645 176.300 0.111 0.000 1.036 298 R CA 1.146 57.303 56.100 0.096 0.000 1.001 298 R CB -0.063 30.287 30.300 0.083 0.000 0.896 298 R HN 0.625 nan 8.270 nan 0.000 0.464 299 R N 0.497 121.066 120.500 0.114 0.000 2.102 299 R HA 0.146 4.486 4.340 0.001 0.000 0.208 299 R C 0.354 176.741 176.300 0.144 0.000 1.131 299 R CA 0.129 56.305 56.100 0.127 0.000 1.054 299 R CB 0.271 30.639 30.300 0.112 0.000 0.954 299 R HN 0.032 nan 8.270 nan 0.000 0.465 300 L N 3.371 124.672 121.223 0.131 0.000 2.415 300 L HA 0.105 4.445 4.340 0.001 0.000 0.269 300 L C 0.676 177.619 176.870 0.122 0.000 1.244 300 L CA -0.033 54.883 54.840 0.126 0.000 1.113 300 L CB 0.839 42.977 42.059 0.131 0.000 1.352 300 L HN 0.475 nan 8.230 nan 0.000 0.433 301 T N -3.683 110.957 114.554 0.144 0.000 3.001 301 T HA 0.175 4.526 4.350 0.001 0.000 0.251 301 T C 1.420 176.146 174.700 0.043 0.000 1.040 301 T CA 0.426 62.631 62.100 0.175 0.000 0.985 301 T CB 0.728 69.797 68.868 0.334 0.000 1.011 301 T HN 0.628 nan 8.240 nan 0.000 0.509 302 G N 0.812 109.578 108.800 -0.057 0.000 2.179 302 G HA2 -0.182 3.779 3.960 0.001 0.000 0.260 302 G HA3 -0.182 3.779 3.960 0.001 0.000 0.260 302 G C -0.117 174.495 174.900 -0.480 0.000 0.977 302 G CA 0.167 45.093 45.100 -0.289 0.000 0.641 302 G HN 0.578 nan 8.290 nan 0.000 0.533 303 F N -1.874 118.070 119.950 -0.009 0.000 2.618 303 F HA 0.684 5.212 4.527 0.001 0.000 0.332 303 F C 1.334 177.130 175.800 -0.006 0.000 1.061 303 F CA -0.440 57.504 58.000 -0.095 0.000 0.974 303 F CB 1.072 39.963 39.000 -0.183 0.000 1.310 303 F HN 0.197 nan 8.300 nan 0.000 0.491 304 H N -0.473 118.719 119.070 0.204 0.000 2.791 304 H HA -0.168 4.389 4.556 0.001 0.000 0.302 304 H C -0.259 175.117 175.328 0.081 0.000 1.198 304 H CA 0.732 56.848 56.048 0.114 0.000 1.145 304 H CB -1.556 28.277 29.762 0.119 0.000 1.385 304 H HN 0.669 nan 8.280 nan 0.000 0.409 305 E N -1.826 118.435 120.200 0.103 0.000 2.553 305 E HA -0.199 4.151 4.350 0.001 0.000 0.264 305 E C 0.083 176.719 176.600 0.062 0.000 1.068 305 E CA 0.819 57.251 56.400 0.054 0.000 0.774 305 E CB -1.479 28.254 29.700 0.055 0.000 1.349 305 E HN 0.693 nan 8.360 nan 0.000 0.404 306 T N -2.378 112.213 114.554 0.061 0.000 2.932 306 T HA 0.611 4.961 4.350 0.001 0.000 0.289 306 T C 0.354 175.042 174.700 -0.020 0.000 1.039 306 T CA -0.271 61.856 62.100 0.046 0.000 1.024 306 T CB 2.058 70.986 68.868 0.100 0.000 1.090 306 T HN 0.208 nan 8.240 nan 0.000 0.496 307 S N 1.976 117.662 115.700 -0.024 0.000 2.617 307 S HA 0.303 4.774 4.470 0.001 0.000 0.269 307 S C 0.199 174.789 174.600 -0.016 0.000 1.292 307 S CA -0.997 57.171 58.200 -0.053 0.000 1.010 307 S CB 0.306 63.469 63.200 -0.062 0.000 0.944 307 S HN 0.853 nan 8.310 nan 0.000 0.536 308 N N 0.705 119.378 118.700 -0.046 0.000 2.475 308 N HA 0.045 4.785 4.740 0.001 0.000 0.267 308 N C 1.095 176.643 175.510 0.064 0.000 1.169 308 N CA -0.131 52.917 53.050 -0.004 0.000 0.947 308 N CB 0.478 38.940 38.487 -0.041 0.000 1.061 308 N HN 0.816 nan 8.380 nan 0.000 0.466 309 I N 3.973 124.612 120.570 0.116 0.000 2.185 309 I HA -0.368 3.802 4.170 0.001 0.000 0.246 309 I C 1.354 177.639 176.117 0.281 0.000 1.088 309 I CA 1.367 62.787 61.300 0.201 0.000 1.347 309 I CB 0.035 38.128 38.000 0.156 0.000 1.041 309 I HN 0.568 nan 8.210 nan 0.000 0.415 310 N N 0.667 119.454 118.700 0.145 0.000 2.494 310 N HA -0.032 4.708 4.740 0.001 0.000 0.182 310 N C -0.437 175.051 175.510 -0.037 0.000 1.076 310 N CA 0.760 53.872 53.050 0.104 0.000 0.908 310 N CB -0.057 38.467 38.487 0.063 0.000 0.967 310 N HN 0.415 nan 8.380 nan 0.000 0.449 311 D N 0.192 120.520 120.400 -0.121 0.000 2.593 311 D HA 0.131 4.772 4.640 0.001 0.000 0.251 311 D C -0.926 175.194 176.300 -0.300 0.000 1.140 311 D CA -0.489 53.396 54.000 -0.191 0.000 0.855 311 D CB 1.283 42.022 40.800 -0.101 0.000 1.267 311 D HN -0.060 nan 8.370 nan 0.000 0.532 312 F N 2.581 122.236 119.950 -0.491 0.000 2.456 312 F HA 0.289 4.817 4.527 0.001 0.000 0.358 312 F C 0.266 175.981 175.800 -0.143 0.000 1.095 312 F CA 0.060 57.874 58.000 -0.310 0.000 1.216 312 F CB 0.581 39.442 39.000 -0.232 0.000 1.125 312 F HN 0.226 nan 8.300 nan 0.000 0.549 313 S N 4.290 119.590 115.700 -0.666 0.000 2.550 313 S HA 0.922 5.393 4.470 0.001 0.000 0.270 313 S C -1.196 173.091 174.600 -0.522 0.000 1.145 313 S CA -0.685 57.286 58.200 -0.381 0.000 0.852 313 S CB 1.408 64.479 63.200 -0.216 0.000 1.119 313 S HN 1.082 nan 8.310 nan 0.000 0.465 314 A N 0.299 122.974 122.820 -0.242 0.000 2.498 314 A HA 1.053 5.374 4.320 0.001 0.000 0.298 314 A C -0.052 177.473 177.584 -0.097 0.000 1.075 314 A CA -0.479 51.455 52.037 -0.172 0.000 0.714 314 A CB 1.505 20.454 19.000 -0.085 0.000 1.299 314 A HN 2.145 nan 8.150 nan 0.000 0.407 315 G N -0.557 108.196 108.800 -0.077 0.000 2.655 315 G HA2 0.555 4.515 3.960 0.001 0.000 0.296 315 G HA3 0.555 4.515 3.960 0.001 0.000 0.296 315 G C -1.343 173.530 174.900 -0.045 0.000 1.485 315 G CA -0.452 44.613 45.100 -0.059 0.000 0.869 315 G HN 1.090 nan 8.290 nan 0.000 0.540 316 V N 1.692 121.583 119.914 -0.038 0.000 2.572 316 V HA 0.391 4.512 4.120 0.001 0.000 0.291 316 V C 1.560 177.635 176.094 -0.032 0.000 1.039 316 V CA 1.329 63.609 62.300 -0.033 0.000 1.055 316 V CB 0.622 32.426 31.823 -0.031 0.000 0.969 316 V HN 2.488 nan 8.190 nan 0.000 0.482 317 A N 4.307 127.111 122.820 -0.027 0.000 2.861 317 A HA -0.213 4.107 4.320 0.001 0.000 0.261 317 A C 0.726 178.291 177.584 -0.031 0.000 1.351 317 A CA 1.230 53.253 52.037 -0.023 0.000 0.904 317 A CB -1.932 17.056 19.000 -0.019 0.000 1.076 317 A HN 0.899 nan 8.150 nan 0.000 0.729 318 N N -0.116 118.559 118.700 -0.042 0.000 2.589 318 N HA 0.351 5.091 4.740 0.001 0.000 0.232 318 N C 0.699 176.169 175.510 -0.066 0.000 1.015 318 N CA -0.554 52.463 53.050 -0.055 0.000 0.931 318 N CB 0.335 38.783 38.487 -0.064 0.000 1.150 318 N HN 0.452 nan 8.380 nan 0.000 0.512 319 R N 1.157 121.621 120.500 -0.061 0.000 2.328 319 R HA 0.122 4.463 4.340 0.001 0.000 0.200 319 R C 0.551 176.808 176.300 -0.072 0.000 0.983 319 R CA 0.256 56.316 56.100 -0.066 0.000 1.062 319 R CB 0.300 30.573 30.300 -0.045 0.000 0.956 319 R HN 0.339 nan 8.270 nan 0.000 0.479 320 S N -0.211 115.439 115.700 -0.083 0.000 2.523 320 S HA 0.240 4.711 4.470 0.001 0.000 0.217 320 S C 0.347 174.878 174.600 -0.115 0.000 0.996 320 S CA -0.308 57.834 58.200 -0.097 0.000 0.921 320 S CB 0.816 63.951 63.200 -0.108 0.000 0.829 320 S HN 0.360 nan 8.310 nan 0.000 0.495 321 A N 0.703 123.450 122.820 -0.122 0.000 2.286 321 A HA 0.617 4.937 4.320 0.001 0.000 0.286 321 A C 1.264 178.743 177.584 -0.175 0.000 1.097 321 A CA -0.364 51.576 52.037 -0.161 0.000 0.821 321 A CB 0.375 19.277 19.000 -0.162 0.000 1.076 321 A HN 0.216 nan 8.150 nan 0.000 0.490 322 S N -0.079 115.463 115.700 -0.262 0.000 2.359 322 S HA -0.051 4.420 4.470 0.001 0.000 0.224 322 S C 0.672 175.166 174.600 -0.176 0.000 1.035 322 S CA 1.098 59.151 58.200 -0.245 0.000 1.018 322 S CB -0.281 62.626 63.200 -0.488 0.000 0.876 322 S HN 0.559 nan 8.310 nan 0.000 0.448 323 I N 1.153 121.579 120.570 -0.241 0.000 2.433 323 I HA 0.441 4.612 4.170 0.001 0.000 0.292 323 I C 0.029 176.120 176.117 -0.044 0.000 1.001 323 I CA -0.714 60.555 61.300 -0.051 0.000 1.119 323 I CB 1.527 39.520 38.000 -0.012 0.000 1.289 323 I HN 0.096 nan 8.210 nan 0.000 0.438 324 R N 6.349 126.862 120.500 0.021 0.000 2.445 324 R HA 0.678 5.018 4.340 0.001 0.000 0.308 324 R C -1.258 175.079 176.300 0.061 0.000 0.961 324 R CA -0.514 55.591 56.100 0.008 0.000 0.862 324 R CB 1.304 31.591 30.300 -0.021 0.000 1.144 324 R HN 0.590 nan 8.270 nan 0.000 0.447 325 I N 6.975 127.558 120.570 0.021 0.000 2.301 325 I HA 0.283 4.454 4.170 0.001 0.000 0.292 325 I C -1.957 174.135 176.117 -0.041 0.000 1.046 325 I CA -2.559 58.742 61.300 0.001 0.000 1.282 325 I CB 1.557 39.550 38.000 -0.012 0.000 1.409 325 I HN 0.466 nan 8.210 nan 0.000 0.484 326 P HA 0.048 nan 4.420 nan 0.000 0.267 326 P C 0.626 177.885 177.300 -0.069 0.000 1.200 326 P CA -0.213 62.845 63.100 -0.071 0.000 0.772 326 P CB 0.670 32.301 31.700 -0.115 0.000 0.855 327 R N 1.742 122.223 120.500 -0.032 0.000 2.113 327 R HA -0.199 4.141 4.340 0.001 0.000 0.244 327 R C 1.658 177.940 176.300 -0.030 0.000 1.142 327 R CA 2.519 58.604 56.100 -0.025 0.000 0.953 327 R CB -1.004 29.291 30.300 -0.008 0.000 0.860 327 R HN 0.430 nan 8.270 nan 0.000 0.438 328 T N 0.224 114.762 114.554 -0.026 0.000 2.653 328 T HA -0.180 4.170 4.350 0.001 0.000 0.268 328 T C 1.773 176.443 174.700 -0.051 0.000 1.035 328 T CA 1.866 63.952 62.100 -0.023 0.000 1.154 328 T CB -0.229 68.637 68.868 -0.003 0.000 0.862 328 T HN 0.102 nan 8.240 nan 0.000 0.441 329 V N 1.044 120.891 119.914 -0.113 0.000 2.358 329 V HA -0.066 4.054 4.120 0.001 0.000 0.246 329 V C 2.860 178.911 176.094 -0.072 0.000 1.047 329 V CA 1.870 64.091 62.300 -0.130 0.000 1.035 329 V CB -1.435 30.233 31.823 -0.259 0.000 0.658 329 V HN 0.602 nan 8.190 nan 0.000 0.452 330 G N -0.632 108.130 108.800 -0.063 0.000 2.476 330 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 330 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 330 G C 1.506 176.388 174.900 -0.030 0.000 1.164 330 G CA 0.779 45.854 45.100 -0.041 0.000 0.768 330 G HN 0.467 nan 8.290 nan 0.000 0.560 331 Q N 0.255 120.040 119.800 -0.025 0.000 2.079 331 Q HA -0.056 4.284 4.340 0.001 0.000 0.200 331 Q C 2.375 178.368 176.000 -0.012 0.000 0.974 331 Q CA 1.248 57.041 55.803 -0.015 0.000 0.840 331 Q CB -0.231 28.502 28.738 -0.009 0.000 0.898 331 Q HN 0.643 nan 8.270 nan 0.000 0.430 332 E N 0.451 120.643 120.200 -0.013 0.000 2.371 332 E HA -0.035 4.316 4.350 0.001 0.000 0.194 332 E C -0.100 176.496 176.600 -0.007 0.000 1.012 332 E CA -0.029 56.368 56.400 -0.005 0.000 0.860 332 E CB 0.188 29.889 29.700 0.002 0.000 0.811 332 E HN 0.194 nan 8.360 nan 0.000 0.502 333 K N 0.492 120.883 120.400 -0.015 0.000 3.230 333 K HA -0.226 4.094 4.320 0.001 0.000 0.285 333 K C -0.607 175.991 176.600 -0.003 0.000 1.196 333 K CA 1.108 57.387 56.287 -0.014 0.000 0.838 333 K CB -1.456 31.036 32.500 -0.013 0.000 1.262 333 K HN 0.247 nan 8.250 nan 0.000 0.492 334 K N -2.513 117.884 120.400 -0.005 0.000 2.615 334 K HA 0.715 5.036 4.320 0.001 0.000 0.291 334 K C 0.206 176.804 176.600 -0.004 0.000 1.017 334 K CA -0.807 55.484 56.287 0.007 0.000 0.882 334 K CB 1.852 34.359 32.500 0.012 0.000 1.522 334 K HN 0.172 nan 8.250 nan 0.000 0.412 335 G N 0.006 108.816 108.800 0.015 0.000 2.130 335 G HA2 0.069 4.030 3.960 0.001 0.000 0.151 335 G HA3 0.069 4.030 3.960 0.001 0.000 0.151 335 G C -1.788 173.179 174.900 0.113 0.000 1.173 335 G CA -0.085 45.054 45.100 0.065 0.000 1.278 335 G HN 1.254 nan 8.290 nan 0.000 0.479 336 Y N -0.675 119.636 120.300 0.018 0.000 2.638 336 Y HA 0.811 5.361 4.550 0.001 0.000 0.335 336 Y C -0.532 175.432 175.900 0.106 0.000 1.155 336 Y CA -1.652 56.438 58.100 -0.016 0.000 1.046 336 Y CB 0.835 39.258 38.460 -0.063 0.000 1.303 336 Y HN 1.241 nan 8.280 nan 0.000 0.460 337 F N -0.618 119.442 119.950 0.183 0.000 2.575 337 F HA 0.755 5.283 4.527 0.001 0.000 0.330 337 F C -0.673 175.301 175.800 0.290 0.000 1.056 337 F CA -1.267 56.816 58.000 0.139 0.000 0.964 337 F CB 1.999 41.069 39.000 0.117 0.000 1.258 337 F HN 0.693 nan 8.300 nan 0.000 0.484 338 E N 1.568 121.985 120.200 0.362 0.000 2.155 338 E HA 0.116 4.466 4.350 0.001 0.000 0.264 338 E C -1.683 175.088 176.600 0.285 0.000 0.886 338 E CA -0.694 55.855 56.400 0.248 0.000 0.752 338 E CB 1.013 30.825 29.700 0.188 0.000 1.133 338 E HN 0.711 nan 8.360 nan 0.000 0.414 339 D N 4.259 124.819 120.400 0.266 0.000 2.339 339 D HA 0.099 4.740 4.640 0.001 0.000 0.241 339 D C 0.389 176.753 176.300 0.107 0.000 1.183 339 D CA -0.059 54.101 54.000 0.266 0.000 0.859 339 D CB 0.623 41.631 40.800 0.348 0.000 1.067 339 D HN 0.481 nan 8.370 nan 0.000 0.484 340 R N 2.621 123.134 120.500 0.021 0.000 2.310 340 R HA 0.145 4.486 4.340 0.001 0.000 0.202 340 R C 1.618 177.946 176.300 0.047 0.000 0.933 340 R CA 0.136 56.159 56.100 -0.128 0.000 1.054 340 R CB 0.621 30.730 30.300 -0.320 0.000 0.985 340 R HN 0.300 nan 8.270 nan 0.000 0.489 341 R N 0.300 120.876 120.500 0.127 0.000 2.112 341 R HA 0.060 4.401 4.340 0.001 0.000 0.216 341 R C -1.710 174.670 176.300 0.133 0.000 1.080 341 R CA -0.042 56.187 56.100 0.216 0.000 0.996 341 R CB -0.901 29.666 30.300 0.445 0.000 0.902 341 R HN 0.070 nan 8.270 nan 0.000 0.449 342 P HA -0.058 nan 4.420 nan 0.000 0.264 342 P C -0.249 177.007 177.300 -0.074 0.000 1.183 342 P CA 0.557 63.479 63.100 -0.297 0.000 0.763 342 P CB 0.920 32.285 31.700 -0.557 0.000 0.807 343 S N 2.927 118.613 115.700 -0.023 0.000 2.568 343 S HA 0.210 4.680 4.470 0.001 0.000 0.282 343 S C 1.743 176.291 174.600 -0.087 0.000 1.338 343 S CA 0.095 58.289 58.200 -0.011 0.000 1.045 343 S CB 0.017 63.234 63.200 0.029 0.000 0.873 343 S HN 0.465 nan 8.310 nan 0.000 0.516 344 A N 3.835 126.613 122.820 -0.070 0.000 1.997 344 A HA -0.203 4.118 4.320 0.001 0.000 0.221 344 A C 1.715 179.191 177.584 -0.180 0.000 1.172 344 A CA 2.223 54.183 52.037 -0.129 0.000 0.645 344 A CB -0.852 18.151 19.000 0.004 0.000 0.813 344 A HN 0.984 nan 8.150 nan 0.000 0.454 345 N N -0.149 118.523 118.700 -0.047 0.000 2.268 345 N HA 0.035 4.775 4.740 0.001 0.000 0.204 345 N C 0.529 176.012 175.510 -0.045 0.000 1.124 345 N CA 0.377 53.427 53.050 0.001 0.000 0.838 345 N CB -1.747 36.814 38.487 0.124 0.000 0.994 345 N HN 0.618 nan 8.380 nan 0.000 0.489 346 C N -0.140 119.092 119.300 -0.114 0.000 2.741 346 C HA 0.304 4.765 4.460 0.001 0.000 0.403 346 C C 0.533 175.427 174.990 -0.160 0.000 1.282 346 C CA -1.250 57.708 59.018 -0.102 0.000 2.053 346 C CB 0.018 27.667 27.740 -0.152 0.000 2.731 346 C HN 0.394 nan 8.230 nan 0.000 0.680 347 D N 3.451 123.835 120.400 -0.027 0.000 2.317 347 D HA 0.313 4.954 4.640 0.001 0.000 0.234 347 D C -1.088 175.155 176.300 -0.095 0.000 1.112 347 D CA -2.163 51.874 54.000 0.061 0.000 0.840 347 D CB 1.502 42.503 40.800 0.335 0.000 1.078 347 D HN 0.458 nan 8.370 nan 0.000 0.486 348 P HA -0.130 nan 4.420 nan 0.000 0.219 348 P C 1.353 178.507 177.300 -0.243 0.000 1.146 348 P CA 0.702 63.563 63.100 -0.398 0.000 0.808 348 P CB 0.053 31.386 31.700 -0.613 0.000 0.779 349 F N 0.588 120.574 119.950 0.059 0.000 2.234 349 F HA -0.067 4.461 4.527 0.001 0.000 0.299 349 F C 2.871 178.672 175.800 0.002 0.000 1.087 349 F CA 1.304 59.330 58.000 0.043 0.000 1.340 349 F CB -1.498 37.577 39.000 0.125 0.000 1.031 349 F HN 0.010 nan 8.300 nan 0.000 0.500 350 S N -0.238 115.572 115.700 0.184 0.000 2.377 350 S HA -0.078 4.392 4.470 0.001 0.000 0.223 350 S C 2.185 176.814 174.600 0.049 0.000 1.030 350 S CA 1.128 59.388 58.200 0.099 0.000 0.970 350 S CB -0.532 62.721 63.200 0.089 0.000 0.830 350 S HN 0.061 nan 8.310 nan 0.000 0.473 351 V N 2.303 122.227 119.914 0.016 0.000 2.270 351 V HA -0.136 3.985 4.120 0.001 0.000 0.245 351 V C 3.012 179.082 176.094 -0.040 0.000 1.043 351 V CA 2.247 64.557 62.300 0.018 0.000 1.014 351 V CB -1.547 30.162 31.823 -0.190 0.000 0.645 351 V HN 0.839 nan 8.190 nan 0.000 0.447 352 T N -1.593 112.829 114.554 -0.220 0.000 2.867 352 T HA -0.240 4.111 4.350 0.001 0.000 0.268 352 T C 1.744 176.378 174.700 -0.111 0.000 1.057 352 T CA 1.681 63.516 62.100 -0.443 0.000 1.136 352 T CB -0.347 67.951 68.868 -0.950 0.000 0.874 352 T HN 0.608 nan 8.240 nan 0.000 0.466 353 E N 1.489 121.684 120.200 -0.008 0.000 2.106 353 E HA -0.045 4.305 4.350 0.001 0.000 0.192 353 E C 2.412 179.067 176.600 0.092 0.000 0.984 353 E CA 0.891 57.333 56.400 0.069 0.000 0.806 353 E CB -0.421 29.328 29.700 0.082 0.000 0.750 353 E HN 0.639 nan 8.360 nan 0.000 0.458 354 A N 1.109 123.963 122.820 0.056 0.000 1.873 354 A HA -0.134 4.187 4.320 0.001 0.000 0.215 354 A C 2.193 179.898 177.584 0.201 0.000 1.186 354 A CA 1.052 53.100 52.037 0.018 0.000 0.616 354 A CB -0.697 18.073 19.000 -0.383 0.000 0.823 354 A HN 0.312 nan 8.150 nan 0.000 0.442 355 L N -0.243 121.131 121.223 0.253 0.000 2.079 355 L HA -0.207 4.133 4.340 0.001 0.000 0.210 355 L C 2.373 179.334 176.870 0.151 0.000 1.081 355 L CA 0.843 55.830 54.840 0.245 0.000 0.752 355 L CB -0.457 41.574 42.059 -0.047 0.000 0.896 355 L HN 0.359 nan 8.230 nan 0.000 0.433 356 I N -0.441 120.218 120.570 0.148 0.000 2.233 356 I HA -0.195 3.976 4.170 0.001 0.000 0.243 356 I C 2.654 178.884 176.117 0.188 0.000 1.093 356 I CA 1.307 62.723 61.300 0.192 0.000 1.380 356 I CB -1.012 37.111 38.000 0.204 0.000 1.067 356 I HN 0.250 nan 8.210 nan 0.000 0.413 357 R N 0.218 120.820 120.500 0.170 0.000 2.103 357 R HA -0.155 4.185 4.340 0.001 0.000 0.242 357 R C 2.238 178.621 176.300 0.139 0.000 1.142 357 R CA 2.122 58.304 56.100 0.137 0.000 0.960 357 R CB -0.484 29.893 30.300 0.129 0.000 0.858 357 R HN 0.368 nan 8.270 nan 0.000 0.439 358 T N -0.632 114.053 114.554 0.218 0.000 2.894 358 T HA -0.057 4.294 4.350 0.001 0.000 0.258 358 T C 1.902 176.714 174.700 0.187 0.000 1.043 358 T CA 0.939 63.166 62.100 0.212 0.000 1.141 358 T CB -0.005 69.096 68.868 0.388 0.000 0.873 358 T HN 0.344 nan 8.240 nan 0.000 0.449 359 C N 0.227 119.678 119.300 0.251 0.000 2.551 359 C HA 0.425 4.886 4.460 0.001 0.000 0.277 359 C C 2.397 177.532 174.990 0.242 0.000 1.349 359 C CA -0.136 59.051 59.018 0.283 0.000 1.750 359 C CB -0.748 27.281 27.740 0.482 0.000 2.058 359 C HN 0.470 nan 8.230 nan 0.000 0.518 360 L N -0.596 120.760 121.223 0.221 0.000 2.526 360 L HA 0.234 4.575 4.340 0.001 0.000 0.210 360 L C 1.781 178.719 176.870 0.113 0.000 1.048 360 L CA 0.705 55.646 54.840 0.168 0.000 0.852 360 L CB -0.305 41.868 42.059 0.189 0.000 1.128 360 L HN 0.202 nan 8.230 nan 0.000 0.482 361 L N -0.135 121.152 121.223 0.108 0.000 2.591 361 L HA 0.124 4.465 4.340 0.001 0.000 0.228 361 L C 0.194 177.096 176.870 0.054 0.000 1.133 361 L CA -0.064 54.819 54.840 0.072 0.000 0.880 361 L CB -0.250 41.849 42.059 0.067 0.000 1.033 361 L HN 0.321 nan 8.230 nan 0.000 0.450 362 N N 1.106 119.845 118.700 0.065 0.000 2.721 362 N HA -0.199 4.542 4.740 0.001 0.000 0.249 362 N C -0.030 175.488 175.510 0.012 0.000 1.072 362 N CA 0.853 53.928 53.050 0.042 0.000 0.710 362 N CB -1.129 37.380 38.487 0.036 0.000 0.993 362 N HN 0.554 nan 8.380 nan 0.000 0.547 363 E N 0.258 120.458 120.200 0.001 0.000 2.383 363 E HA 0.299 4.649 4.350 0.001 0.000 0.264 363 E C 0.907 177.459 176.600 -0.079 0.000 1.050 363 E CA 0.217 56.589 56.400 -0.047 0.000 0.896 363 E CB 0.740 30.391 29.700 -0.082 0.000 0.982 363 E HN 0.397 nan 8.360 nan 0.000 0.424 364 T N -0.956 113.541 114.554 -0.094 0.000 2.906 364 T HA 0.711 5.061 4.350 0.001 0.000 0.295 364 T C 0.261 174.889 174.700 -0.121 0.000 1.075 364 T CA -0.152 61.889 62.100 -0.099 0.000 1.005 364 T CB 1.850 70.684 68.868 -0.057 0.000 1.136 364 T HN 0.801 nan 8.240 nan 0.000 0.498 365 G N 0.000 108.733 108.800 -0.111 0.000 5.446 365 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 365 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 365 G CA 0.000 45.043 45.100 -0.094 0.000 0.502 365 G HN 0.000 nan 8.290 nan 0.000 0.925