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 2auk_1_E DATA FIRST_RESID 2 DATA SEQUENCE SHMAAAESSI QVKNKGSIKL SNVKSVVNSS GKLVITSRNT ELKLIDEFGR DATA SEQUENCE TKESYKVPYG AVLAKGDGEQ VAGGETVANW DPHTMPVITE VSGFVRFTDM DATA SEQUENCE IDGQTITRQT DELTGLSSLV VLDSAERTAG GKDLRPALKI VDAQGNDVLI DATA SEQUENCE PGTDMPAQYF LPGKAIVQLE DGVQISSGDT LARIPQES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.202 58.200 0.002 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 H N 0.045 119.113 119.070 -0.003 0.000 2.490 3 H HA 0.780 5.336 4.556 -0.000 0.000 0.285 3 H C 0.130 175.450 175.328 -0.014 0.000 1.127 3 H CA 0.302 56.346 56.048 -0.007 0.000 0.993 3 H CB -0.414 29.344 29.762 -0.008 0.000 1.653 3 H HN 0.488 nan 8.280 nan 0.000 0.557 4 M N 1.179 120.771 119.600 -0.014 0.000 3.080 4 M HA 0.417 4.897 4.480 -0.000 0.000 0.288 4 M C 1.673 177.954 176.300 -0.032 0.000 1.224 4 M CA 0.035 55.320 55.300 -0.025 0.000 0.787 4 M CB 1.318 33.906 32.600 -0.020 0.000 1.368 4 M HN 0.483 nan 8.290 nan 0.000 0.511 5 A N 0.481 123.282 122.820 -0.033 0.000 1.930 5 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 5 A C 2.335 179.866 177.584 -0.088 0.000 1.175 5 A CA 1.893 53.907 52.037 -0.039 0.000 0.627 5 A CB -0.350 18.640 19.000 -0.017 0.000 0.815 5 A HN 0.650 nan 8.150 nan 0.000 0.443 6 A N 0.190 122.949 122.820 -0.101 0.000 1.927 6 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 6 A C 2.419 179.882 177.584 -0.201 0.000 1.185 6 A CA 2.328 54.272 52.037 -0.155 0.000 0.639 6 A CB -1.025 17.898 19.000 -0.127 0.000 0.820 6 A HN 1.192 nan 8.150 nan 0.000 0.451 7 A N -0.602 122.132 122.820 -0.143 0.000 2.172 7 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 7 A C 1.776 179.276 177.584 -0.141 0.000 1.154 7 A CA 1.350 53.302 52.037 -0.141 0.000 0.701 7 A CB -0.444 18.512 19.000 -0.074 0.000 0.789 7 A HN 0.700 nan 8.150 nan 0.000 0.465 8 E N 0.252 120.375 120.200 -0.127 0.000 2.152 8 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 8 E C 0.994 177.509 176.600 -0.142 0.000 0.983 8 E CA 1.130 57.491 56.400 -0.065 0.000 0.818 8 E CB -0.051 29.636 29.700 -0.023 0.000 0.758 8 E HN 0.671 nan 8.360 nan 0.000 0.467 9 S N 0.143 115.571 115.700 -0.455 0.000 2.525 9 S HA 0.316 4.786 4.470 -0.000 0.000 0.242 9 S C -0.227 173.284 174.600 -1.815 0.000 1.164 9 S CA -0.466 57.039 58.200 -1.157 0.000 1.154 9 S CB 0.321 63.027 63.200 -0.824 0.000 0.875 9 S HN 0.117 nan 8.310 nan 0.000 0.482 10 S N 0.241 115.130 115.700 -1.351 0.000 2.611 10 S HA 0.655 5.125 4.470 -0.000 0.000 0.270 10 S C -1.512 172.824 174.600 -0.441 0.000 1.131 10 S CA -1.085 56.560 58.200 -0.926 0.000 0.826 10 S CB 0.325 63.210 63.200 -0.525 0.000 1.095 10 S HN 0.337 nan 8.310 nan 0.000 0.461 11 I N 1.483 121.898 120.570 -0.259 0.000 2.410 11 I HA 0.421 4.591 4.170 -0.000 0.000 0.286 11 I C -0.942 175.014 176.117 -0.268 0.000 1.009 11 I CA -0.454 60.670 61.300 -0.293 0.000 1.111 11 I CB 1.894 39.688 38.000 -0.344 0.000 1.262 11 I HN 0.557 nan 8.210 nan 0.000 0.443 12 Q N 4.618 124.275 119.800 -0.238 0.000 2.347 12 Q HA 0.378 4.718 4.340 -0.000 0.000 0.262 12 Q C -0.462 175.467 176.000 -0.117 0.000 0.980 12 Q CA -0.345 55.372 55.803 -0.143 0.000 0.867 12 Q CB 2.167 30.850 28.738 -0.091 0.000 1.242 12 Q HN 0.484 nan 8.270 nan 0.000 0.453 13 V N 3.569 123.435 119.914 -0.080 0.000 2.740 13 V HA -0.011 4.109 4.120 -0.000 0.000 0.303 13 V C 0.557 176.673 176.094 0.037 0.000 1.054 13 V CA 0.589 62.892 62.300 0.005 0.000 1.106 13 V CB 0.876 32.707 31.823 0.014 0.000 0.957 13 V HN 0.813 nan 8.190 nan 0.000 0.486 14 K N 3.601 124.053 120.400 0.088 0.000 2.323 14 K HA 0.221 4.541 4.320 -0.000 0.000 0.197 14 K C 0.164 176.788 176.600 0.041 0.000 1.043 14 K CA 0.492 56.818 56.287 0.065 0.000 0.997 14 K CB 0.161 32.713 32.500 0.088 0.000 0.807 14 K HN 0.739 nan 8.250 nan 0.000 0.497 15 N N 0.985 119.709 118.700 0.040 0.000 2.229 15 N HA 0.105 4.845 4.740 -0.000 0.000 0.298 15 N C -1.439 174.073 175.510 0.003 0.000 1.114 15 N CA -0.930 52.131 53.050 0.019 0.000 0.776 15 N CB 1.833 40.332 38.487 0.020 0.000 1.501 15 N HN -0.031 nan 8.380 nan 0.000 0.474 16 K N 0.465 120.856 120.400 -0.015 0.000 2.355 16 K HA 0.574 4.894 4.320 -0.000 0.000 0.270 16 K C 0.150 176.722 176.600 -0.047 0.000 1.003 16 K CA -0.036 56.233 56.287 -0.030 0.000 0.957 16 K CB 0.563 33.039 32.500 -0.041 0.000 0.939 16 K HN 0.660 nan 8.250 nan 0.000 0.482 17 G N 0.834 109.606 108.800 -0.047 0.000 2.566 17 G HA2 0.213 4.173 3.960 -0.000 0.000 0.138 17 G HA3 0.213 4.173 3.960 -0.000 0.000 0.138 17 G C -1.401 173.476 174.900 -0.038 0.000 1.133 17 G CA -0.196 44.869 45.100 -0.057 0.000 1.037 17 G HN 1.061 nan 8.290 nan 0.000 0.491 18 S N -0.493 115.193 115.700 -0.023 0.000 2.546 18 S HA 0.728 5.198 4.470 -0.000 0.000 0.274 18 S C -0.705 173.899 174.600 0.006 0.000 1.121 18 S CA -0.826 57.367 58.200 -0.012 0.000 0.887 18 S CB 1.895 65.085 63.200 -0.016 0.000 1.094 18 S HN 0.780 nan 8.310 nan 0.000 0.474 19 I N 2.059 122.636 120.570 0.011 0.000 2.519 19 I HA 0.546 4.716 4.170 -0.000 0.000 0.287 19 I C 0.153 176.285 176.117 0.024 0.000 1.047 19 I CA -0.182 61.132 61.300 0.024 0.000 1.381 19 I CB 1.090 39.102 38.000 0.020 0.000 1.417 19 I HN 0.818 nan 8.210 nan 0.000 0.540 20 K N 6.383 126.804 120.400 0.035 0.000 2.471 20 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 20 K C -1.662 174.959 176.600 0.036 0.000 0.938 20 K CA -0.320 55.985 56.287 0.030 0.000 0.796 20 K CB 1.127 33.644 32.500 0.028 0.000 1.161 20 K HN 0.502 nan 8.250 nan 0.000 0.425 21 L N 3.085 124.324 121.223 0.027 0.000 2.346 21 L HA 0.639 4.979 4.340 -0.000 0.000 0.276 21 L C -0.409 176.474 176.870 0.021 0.000 1.006 21 L CA -0.857 53.999 54.840 0.027 0.000 0.817 21 L CB 2.090 44.162 42.059 0.022 0.000 1.272 21 L HN 0.835 nan 8.230 nan 0.000 0.421 22 S N 0.758 116.471 115.700 0.022 0.000 2.568 22 S HA 0.504 4.974 4.470 -0.000 0.000 0.293 22 S C -0.291 174.319 174.600 0.015 0.000 1.089 22 S CA -0.905 57.305 58.200 0.017 0.000 0.945 22 S CB 1.725 64.934 63.200 0.016 0.000 1.077 22 S HN 0.668 nan 8.310 nan 0.000 0.485 23 N N -0.549 118.159 118.700 0.013 0.000 2.688 23 N HA -0.136 4.604 4.740 -0.000 0.000 0.258 23 N C -0.884 174.635 175.510 0.015 0.000 1.016 23 N CA 0.781 53.839 53.050 0.013 0.000 0.747 23 N CB -1.327 37.167 38.487 0.012 0.000 0.895 23 N HN 0.787 nan 8.380 nan 0.000 0.543 24 V N -0.182 119.741 119.914 0.015 0.000 2.604 24 V HA 0.474 4.594 4.120 -0.000 0.000 0.305 24 V C -0.396 175.707 176.094 0.015 0.000 1.043 24 V CA -0.750 61.559 62.300 0.014 0.000 0.888 24 V CB 1.976 33.806 31.823 0.011 0.000 0.995 24 V HN 0.178 nan 8.190 nan 0.000 0.429 25 K N 4.566 124.976 120.400 0.017 0.000 2.575 25 K HA 0.467 4.787 4.320 -0.000 0.000 0.236 25 K C -0.608 175.996 176.600 0.005 0.000 0.976 25 K CA -0.201 56.097 56.287 0.018 0.000 0.985 25 K CB 1.545 34.066 32.500 0.035 0.000 1.198 25 K HN 0.823 nan 8.250 nan 0.000 0.464 26 S N 0.777 116.475 115.700 -0.002 0.000 2.549 26 S HA 0.669 5.139 4.470 -0.000 0.000 0.297 26 S C -0.566 174.024 174.600 -0.016 0.000 1.115 26 S CA -0.705 57.486 58.200 -0.015 0.000 1.059 26 S CB 2.017 65.209 63.200 -0.013 0.000 1.046 26 S HN 0.236 nan 8.310 nan 0.000 0.506 27 V N 2.207 122.104 119.914 -0.028 0.000 2.971 27 V HA 0.625 4.745 4.120 -0.000 0.000 0.309 27 V C -1.310 174.763 176.094 -0.035 0.000 1.130 27 V CA -0.728 61.555 62.300 -0.027 0.000 0.964 27 V CB 2.322 34.128 31.823 -0.028 0.000 1.029 27 V HN 0.942 nan 8.190 nan 0.000 0.427 28 V N 6.553 126.449 119.914 -0.030 0.000 2.364 28 V HA 0.427 4.547 4.120 -0.000 0.000 0.272 28 V C 0.182 176.253 176.094 -0.038 0.000 1.036 28 V CA -0.557 61.724 62.300 -0.032 0.000 0.880 28 V CB 1.293 33.101 31.823 -0.025 0.000 0.991 28 V HN 1.043 nan 8.190 nan 0.000 0.460 29 N N 3.448 122.122 118.700 -0.043 0.000 2.448 29 N HA 0.152 4.892 4.740 -0.000 0.000 0.274 29 N C 1.135 176.619 175.510 -0.043 0.000 1.239 29 N CA -0.156 52.865 53.050 -0.048 0.000 0.982 29 N CB 0.729 39.182 38.487 -0.057 0.000 1.199 29 N HN 0.452 nan 8.380 nan 0.000 0.576 30 S N -1.874 113.798 115.700 -0.046 0.000 2.603 30 S HA -0.019 4.451 4.470 -0.000 0.000 0.229 30 S C 0.622 175.203 174.600 -0.032 0.000 0.972 30 S CA 0.158 58.334 58.200 -0.040 0.000 0.935 30 S CB -0.667 62.506 63.200 -0.045 0.000 0.769 30 S HN 0.493 nan 8.310 nan 0.000 0.536 31 S N 0.613 116.294 115.700 -0.032 0.000 2.577 31 S HA 0.485 4.955 4.470 -0.000 0.000 0.219 31 S C 1.251 175.836 174.600 -0.025 0.000 0.962 31 S CA 0.129 58.313 58.200 -0.027 0.000 0.921 31 S CB 0.158 63.341 63.200 -0.027 0.000 0.789 31 S HN 1.010 nan 8.310 nan 0.000 0.497 32 G N 2.019 110.803 108.800 -0.026 0.000 2.160 32 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 32 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 32 G C -0.236 174.650 174.900 -0.024 0.000 1.022 32 G CA -0.055 45.031 45.100 -0.023 0.000 0.741 32 G HN 0.457 nan 8.290 nan 0.000 0.508 33 K N -0.887 119.496 120.400 -0.028 0.000 2.208 33 K HA 0.700 5.020 4.320 -0.000 0.000 0.247 33 K C -0.548 176.034 176.600 -0.031 0.000 0.953 33 K CA -1.189 55.081 56.287 -0.028 0.000 0.837 33 K CB 2.170 34.652 32.500 -0.030 0.000 1.131 33 K HN 0.098 nan 8.250 nan 0.000 0.431 34 L N 2.908 124.115 121.223 -0.027 0.000 2.255 34 L HA 0.291 4.631 4.340 -0.000 0.000 0.289 34 L C -1.249 175.599 176.870 -0.036 0.000 1.046 34 L CA -0.321 54.502 54.840 -0.028 0.000 0.816 34 L CB 1.112 43.159 42.059 -0.020 0.000 1.197 34 L HN 0.299 nan 8.230 nan 0.000 0.427 35 V N 6.283 126.165 119.914 -0.053 0.000 2.459 35 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 35 V C 0.029 176.069 176.094 -0.091 0.000 1.029 35 V CA -0.737 61.514 62.300 -0.081 0.000 0.874 35 V CB 1.660 33.417 31.823 -0.110 0.000 0.985 35 V HN 0.726 nan 8.190 nan 0.000 0.438 36 I N 2.464 122.970 120.570 -0.107 0.000 2.365 36 I HA 0.544 4.714 4.170 -0.000 0.000 0.291 36 I C 0.956 176.977 176.117 -0.160 0.000 1.004 36 I CA 0.536 61.781 61.300 -0.092 0.000 1.311 36 I CB 1.565 39.528 38.000 -0.061 0.000 1.401 36 I HN 0.688 nan 8.210 nan 0.000 0.491 37 T N 0.899 115.408 114.554 -0.075 0.000 3.085 37 T HA 0.295 4.645 4.350 -0.000 0.000 0.264 37 T C 0.554 175.383 174.700 0.213 0.000 1.019 37 T CA 0.215 62.304 62.100 -0.018 0.000 0.910 37 T CB -0.702 68.188 68.868 0.036 0.000 1.059 37 T HN 0.791 nan 8.240 nan 0.000 0.542 38 S N 0.857 116.639 115.700 0.136 0.000 2.651 38 S HA 0.716 5.186 4.470 -0.000 0.000 0.291 38 S C -0.212 174.477 174.600 0.148 0.000 1.141 38 S CA -1.123 57.158 58.200 0.135 0.000 1.027 38 S CB 1.728 64.967 63.200 0.064 0.000 1.043 38 S HN 0.310 nan 8.310 nan 0.000 0.530 39 R N 0.679 121.234 120.500 0.092 0.000 2.643 39 R HA 0.460 4.800 4.340 -0.000 0.000 0.272 39 R C -0.120 176.191 176.300 0.018 0.000 0.995 39 R CA -0.696 55.433 56.100 0.050 0.000 1.032 39 R CB 0.344 30.645 30.300 0.000 0.000 1.126 39 R HN 0.885 nan 8.270 nan 0.000 0.505 40 N N -0.443 118.256 118.700 -0.002 0.000 2.878 40 N HA -0.142 4.598 4.740 -0.000 0.000 0.247 40 N C -0.740 174.770 175.510 0.000 0.000 1.021 40 N CA 1.202 54.249 53.050 -0.005 0.000 0.873 40 N CB -1.293 37.193 38.487 -0.002 0.000 1.128 40 N HN 0.594 nan 8.380 nan 0.000 0.571 41 T N 1.321 115.875 114.554 -0.000 0.000 2.940 41 T HA 0.108 4.458 4.350 -0.000 0.000 0.309 41 T C 0.583 175.290 174.700 0.011 0.000 1.056 41 T CA 0.362 62.465 62.100 0.005 0.000 1.137 41 T CB 1.438 70.305 68.868 -0.001 0.000 0.976 41 T HN 0.149 nan 8.240 nan 0.000 0.547 42 E N 1.876 122.090 120.200 0.024 0.000 2.199 42 E HA 0.429 4.779 4.350 -0.000 0.000 0.265 42 E C -1.436 175.202 176.600 0.063 0.000 0.882 42 E CA -0.832 55.593 56.400 0.043 0.000 0.759 42 E CB 0.803 30.520 29.700 0.029 0.000 1.148 42 E HN 0.229 nan 8.360 nan 0.000 0.412 43 L N 4.924 126.214 121.223 0.112 0.000 2.280 43 L HA 0.510 4.850 4.340 -0.000 0.000 0.287 43 L C -1.264 175.719 176.870 0.188 0.000 1.023 43 L CA -0.378 54.544 54.840 0.138 0.000 0.819 43 L CB 0.677 42.827 42.059 0.152 0.000 1.212 43 L HN 0.597 nan 8.230 nan 0.000 0.420 44 K N 4.792 125.265 120.400 0.122 0.000 2.259 44 K HA 0.514 4.834 4.320 -0.000 0.000 0.249 44 K C -1.249 175.413 176.600 0.102 0.000 0.942 44 K CA -1.036 55.312 56.287 0.103 0.000 0.816 44 K CB 2.858 35.386 32.500 0.047 0.000 1.155 44 K HN 0.445 nan 8.250 nan 0.000 0.428 45 L N 3.838 125.123 121.223 0.103 0.000 2.265 45 L HA 0.387 4.727 4.340 -0.000 0.000 0.289 45 L C -1.113 175.782 176.870 0.043 0.000 1.033 45 L CA -0.405 54.484 54.840 0.083 0.000 0.814 45 L CB 0.662 42.789 42.059 0.113 0.000 1.203 45 L HN 0.446 nan 8.230 nan 0.000 0.423 46 I N 4.279 124.864 120.570 0.026 0.000 2.354 46 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 46 I C -0.080 176.030 176.117 -0.011 0.000 0.989 46 I CA -0.630 60.678 61.300 0.013 0.000 1.188 46 I CB 1.078 39.085 38.000 0.012 0.000 1.342 46 I HN 0.659 nan 8.210 nan 0.000 0.457 47 D N 4.941 125.331 120.400 -0.016 0.000 2.384 47 D HA -0.002 4.638 4.640 -0.000 0.000 0.244 47 D C 1.096 177.299 176.300 -0.162 0.000 1.251 47 D CA -0.388 53.564 54.000 -0.080 0.000 0.961 47 D CB 0.576 41.346 40.800 -0.050 0.000 1.116 47 D HN 0.662 nan 8.370 nan 0.000 0.484 48 E N -0.447 119.538 120.200 -0.358 0.000 2.396 48 E HA -0.206 4.144 4.350 -0.000 0.000 0.200 48 E C 0.687 177.023 176.600 -0.441 0.000 1.023 48 E CA 0.881 57.008 56.400 -0.456 0.000 0.857 48 E CB -0.610 28.706 29.700 -0.640 0.000 0.775 48 E HN 0.609 nan 8.360 nan 0.000 0.525 49 F N 0.101 120.056 119.950 0.008 0.000 2.664 49 F HA 0.376 4.903 4.527 -0.000 0.000 0.303 49 F C 1.449 177.253 175.800 0.006 0.000 1.092 49 F CA -0.053 57.951 58.000 0.006 0.000 1.305 49 F CB 1.227 40.230 39.000 0.005 0.000 1.054 49 F HN 0.166 nan 8.300 nan 0.000 0.565 50 G N 1.449 110.313 108.800 0.107 0.000 2.136 50 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 50 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 50 G C 0.087 175.030 174.900 0.072 0.000 0.989 50 G CA -0.588 44.556 45.100 0.074 0.000 0.682 50 G HN 0.346 nan 8.290 nan 0.000 0.522 51 R N 0.633 121.185 120.500 0.087 0.000 2.265 51 R HA 0.475 4.815 4.340 -0.000 0.000 0.319 51 R C -0.061 176.265 176.300 0.044 0.000 1.006 51 R CA -0.380 55.763 56.100 0.070 0.000 0.880 51 R CB 0.934 31.292 30.300 0.097 0.000 1.077 51 R HN 0.131 nan 8.270 nan 0.000 0.454 52 T N 4.286 118.859 114.554 0.030 0.000 2.784 52 T HA 0.042 4.392 4.350 -0.000 0.000 0.291 52 T C 1.030 175.738 174.700 0.013 0.000 0.942 52 T CA 0.016 62.127 62.100 0.018 0.000 1.161 52 T CB 0.523 69.395 68.868 0.008 0.000 0.885 52 T HN 0.303 nan 8.240 nan 0.000 0.534 53 K N 2.436 122.844 120.400 0.014 0.000 2.287 53 K HA 0.202 4.522 4.320 -0.000 0.000 0.199 53 K C 0.569 177.157 176.600 -0.019 0.000 1.061 53 K CA 0.803 57.096 56.287 0.010 0.000 0.976 53 K CB 0.595 33.110 32.500 0.026 0.000 0.898 53 K HN 0.642 nan 8.250 nan 0.000 0.492 54 E N -0.302 119.882 120.200 -0.027 0.000 2.369 54 E HA 0.376 4.726 4.350 -0.000 0.000 0.270 54 E C -1.257 175.233 176.600 -0.182 0.000 0.909 54 E CA -0.617 55.703 56.400 -0.132 0.000 0.775 54 E CB 2.398 32.085 29.700 -0.022 0.000 1.270 54 E HN -0.183 nan 8.360 nan 0.000 0.445 55 S N 1.260 116.700 115.700 -0.433 0.000 2.649 55 S HA 0.503 4.973 4.470 -0.000 0.000 0.274 55 S C -1.963 172.371 174.600 -0.443 0.000 1.176 55 S CA -0.488 57.550 58.200 -0.270 0.000 0.988 55 S CB 0.286 63.402 63.200 -0.139 0.000 1.071 55 S HN 0.458 nan 8.310 nan 0.000 0.478 56 Y N 1.607 121.925 120.300 0.030 0.000 2.570 56 Y HA 0.664 5.214 4.550 -0.000 0.000 0.345 56 Y C -0.064 175.849 175.900 0.021 0.000 1.014 56 Y CA -1.184 56.940 58.100 0.040 0.000 1.063 56 Y CB 1.173 39.674 38.460 0.069 0.000 1.272 56 Y HN 0.411 nan 8.280 nan 0.000 0.477 57 K N 1.045 121.554 120.400 0.182 0.000 2.213 57 K HA 0.595 4.915 4.320 -0.000 0.000 0.270 57 K C -1.477 175.123 176.600 0.000 0.000 1.002 57 K CA -0.436 55.889 56.287 0.062 0.000 0.868 57 K CB 1.257 33.770 32.500 0.022 0.000 1.093 57 K HN 0.450 nan 8.250 nan 0.000 0.454 58 V N 6.734 126.616 119.914 -0.054 0.000 2.370 58 V HA 0.382 4.502 4.120 -0.000 0.000 0.283 58 V C -2.122 173.811 176.094 -0.268 0.000 1.023 58 V CA -2.199 59.995 62.300 -0.176 0.000 0.857 58 V CB 1.275 33.060 31.823 -0.063 0.000 0.985 58 V HN 0.726 nan 8.190 nan 0.000 0.443 59 P HA 0.054 nan 4.420 nan 0.000 0.270 59 P C -0.711 176.458 177.300 -0.219 0.000 1.223 59 P CA -0.212 62.621 63.100 -0.445 0.000 0.785 59 P CB 0.290 31.467 31.700 -0.872 0.000 0.923 60 Y N 1.445 121.621 120.300 -0.207 0.000 2.610 60 Y HA 0.286 4.836 4.550 -0.000 0.000 0.332 60 Y C 1.593 177.428 175.900 -0.108 0.000 1.201 60 Y CA 1.517 59.546 58.100 -0.119 0.000 1.465 60 Y CB -0.289 38.124 38.460 -0.079 0.000 1.283 60 Y HN 0.790 nan 8.280 nan 0.000 0.563 61 G N 3.088 111.474 108.800 -0.690 0.000 2.184 61 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 61 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 61 G C 0.274 175.052 174.900 -0.203 0.000 0.975 61 G CA 0.121 44.904 45.100 -0.529 0.000 0.642 61 G HN 1.288 nan 8.290 nan 0.000 0.536 62 A N -0.716 122.018 122.820 -0.143 0.000 2.366 62 A HA 0.681 5.001 4.320 -0.000 0.000 0.249 62 A C 0.510 178.105 177.584 0.019 0.000 1.084 62 A CA 0.431 52.481 52.037 0.022 0.000 0.794 62 A CB 0.987 19.994 19.000 0.011 0.000 1.034 62 A HN 1.130 nan 8.150 nan 0.000 0.491 63 V N 2.261 122.225 119.914 0.083 0.000 2.394 63 V HA 0.299 4.419 4.120 -0.000 0.000 0.282 63 V C -0.068 176.050 176.094 0.041 0.000 1.031 63 V CA -0.189 62.130 62.300 0.031 0.000 0.881 63 V CB 1.061 32.895 31.823 0.018 0.000 0.982 63 V HN 0.679 nan 8.190 nan 0.000 0.451 64 L N 3.966 125.198 121.223 0.014 0.000 2.289 64 L HA 0.487 4.827 4.340 -0.000 0.000 0.285 64 L C 1.342 178.211 176.870 -0.001 0.000 1.049 64 L CA -0.268 54.580 54.840 0.013 0.000 0.804 64 L CB 1.623 43.685 42.059 0.006 0.000 1.195 64 L HN 0.768 nan 8.230 nan 0.000 0.428 65 A N 3.717 126.534 122.820 -0.005 0.000 1.970 65 A HA 0.074 4.393 4.320 -0.000 0.000 0.216 65 A C 0.733 178.310 177.584 -0.013 0.000 1.170 65 A CA 1.027 53.056 52.037 -0.014 0.000 0.645 65 A CB 0.115 19.102 19.000 -0.022 0.000 0.816 65 A HN 0.698 nan 8.150 nan 0.000 0.447 66 K N -1.400 118.995 120.400 -0.009 0.000 2.469 66 K HA 0.502 4.822 4.320 -0.000 0.000 0.254 66 K C 0.025 176.623 176.600 -0.003 0.000 0.939 66 K CA -0.331 55.951 56.287 -0.007 0.000 0.812 66 K CB 2.004 34.499 32.500 -0.009 0.000 1.301 66 K HN 0.200 nan 8.250 nan 0.000 0.433 67 G N 0.336 109.134 108.800 -0.003 0.000 2.621 67 G HA2 0.048 4.008 3.960 -0.000 0.000 0.271 67 G HA3 0.048 4.008 3.960 -0.000 0.000 0.271 67 G C -0.689 174.213 174.900 0.003 0.000 1.236 67 G CA -0.215 44.884 45.100 -0.001 0.000 0.958 67 G HN 0.722 nan 8.290 nan 0.000 0.512 68 D N -1.434 118.969 120.400 0.005 0.000 2.493 68 D HA 0.365 5.005 4.640 -0.000 0.000 0.240 68 D C 1.454 177.757 176.300 0.006 0.000 1.142 68 D CA 1.871 55.876 54.000 0.008 0.000 0.872 68 D CB 0.266 41.071 40.800 0.009 0.000 1.173 68 D HN 0.935 nan 8.370 nan 0.000 0.467 69 G N 2.773 111.577 108.800 0.006 0.000 2.241 69 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 69 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 69 G C 0.171 175.071 174.900 -0.001 0.000 0.998 69 G CA 0.149 45.251 45.100 0.003 0.000 0.621 69 G HN 0.612 nan 8.290 nan 0.000 0.519 70 E N 1.384 121.583 120.200 -0.002 0.000 2.392 70 E HA 0.298 4.648 4.350 -0.000 0.000 0.264 70 E C 0.263 176.858 176.600 -0.009 0.000 1.024 70 E CA -0.264 56.133 56.400 -0.006 0.000 0.903 70 E CB 0.450 30.146 29.700 -0.006 0.000 0.963 70 E HN 0.284 nan 8.360 nan 0.000 0.432 71 Q N 1.060 120.852 119.800 -0.014 0.000 2.373 71 Q HA 0.259 4.599 4.340 -0.000 0.000 0.255 71 Q C -0.069 175.920 176.000 -0.017 0.000 0.980 71 Q CA -0.142 55.650 55.803 -0.019 0.000 0.882 71 Q CB 1.250 29.974 28.738 -0.023 0.000 1.249 71 Q HN 0.422 nan 8.270 nan 0.000 0.438 72 V N -2.647 117.255 119.914 -0.019 0.000 3.087 72 V HA 0.948 5.068 4.120 -0.000 0.000 0.306 72 V C -0.839 175.243 176.094 -0.020 0.000 1.187 72 V CA -1.216 61.074 62.300 -0.018 0.000 0.999 72 V CB 1.724 33.540 31.823 -0.012 0.000 1.049 72 V HN 0.828 nan 8.190 nan 0.000 0.431 73 A N 1.634 124.442 122.820 -0.020 0.000 2.281 73 A HA 0.932 5.252 4.320 -0.000 0.000 0.329 73 A C 0.675 178.249 177.584 -0.015 0.000 1.122 73 A CA -0.189 51.836 52.037 -0.019 0.000 0.850 73 A CB 0.871 19.859 19.000 -0.019 0.000 1.207 73 A HN 2.215 nan 8.150 nan 0.000 0.495 74 G N -1.057 107.736 108.800 -0.012 0.000 2.432 74 G HA2 0.485 4.445 3.960 -0.000 0.000 0.239 74 G HA3 0.485 4.445 3.960 -0.000 0.000 0.239 74 G C 1.199 176.093 174.900 -0.009 0.000 1.291 74 G CA 0.555 45.652 45.100 -0.005 0.000 0.863 74 G HN 2.303 nan 8.290 nan 0.000 0.560 75 G N 0.453 109.249 108.800 -0.007 0.000 2.189 75 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 75 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 75 G C 0.466 175.348 174.900 -0.031 0.000 0.975 75 G CA 0.811 45.901 45.100 -0.017 0.000 0.644 75 G HN 1.017 nan 8.290 nan 0.000 0.537 76 E N 0.961 121.143 120.200 -0.030 0.000 2.360 76 E HA 0.426 4.776 4.350 -0.000 0.000 0.269 76 E C -0.033 176.534 176.600 -0.056 0.000 1.022 76 E CA -0.036 56.341 56.400 -0.038 0.000 0.887 76 E CB 0.343 30.025 29.700 -0.030 0.000 0.990 76 E HN 0.115 nan 8.360 nan 0.000 0.426 77 T N 4.053 118.569 114.554 -0.063 0.000 2.761 77 T HA 0.145 4.495 4.350 -0.000 0.000 0.296 77 T C 0.852 175.511 174.700 -0.069 0.000 0.934 77 T CA -0.363 61.687 62.100 -0.084 0.000 1.091 77 T CB 0.983 69.795 68.868 -0.092 0.000 0.896 77 T HN 0.488 nan 8.240 nan 0.000 0.515 78 V N 0.444 120.313 119.914 -0.074 0.000 3.645 78 V HA 0.774 4.894 4.120 -0.000 0.000 0.275 78 V C 0.480 176.562 176.094 -0.020 0.000 1.356 78 V CA 0.106 62.379 62.300 -0.044 0.000 1.051 78 V CB -0.436 31.363 31.823 -0.040 0.000 0.828 78 V HN 0.875 nan 8.190 nan 0.000 0.441 79 A N 0.520 123.328 122.820 -0.021 0.000 2.572 79 A HA 0.781 5.101 4.320 -0.000 0.000 0.295 79 A C -1.052 176.539 177.584 0.012 0.000 1.072 79 A CA -0.420 51.658 52.037 0.067 0.000 0.691 79 A CB 1.755 20.865 19.000 0.183 0.000 1.291 79 A HN 0.434 nan 8.150 nan 0.000 0.404 80 N N -0.005 118.751 118.700 0.092 0.000 2.636 80 N HA 0.616 5.356 4.740 -0.000 0.000 0.261 80 N C -1.658 173.934 175.510 0.137 0.000 1.195 80 N CA -0.467 52.512 53.050 -0.119 0.000 0.902 80 N CB 1.752 40.151 38.487 -0.147 0.000 1.627 80 N HN 0.949 nan 8.380 nan 0.000 0.491 81 W N 1.284 122.543 121.300 -0.069 0.000 2.959 81 W HA 0.490 5.150 4.660 -0.000 0.000 0.358 81 W C -1.751 174.719 176.519 -0.081 0.000 1.228 81 W CA -0.655 56.650 57.345 -0.067 0.000 1.183 81 W CB 0.193 29.622 29.460 -0.052 0.000 1.467 81 W HN 0.147 nan 8.180 nan 0.000 0.578 82 D N 2.129 122.630 120.400 0.169 0.000 2.264 82 D HA 0.247 4.887 4.640 -0.000 0.000 0.250 82 D C -1.211 175.127 176.300 0.065 0.000 1.113 82 D CA -1.827 52.181 54.000 0.012 0.000 0.871 82 D CB 2.166 42.986 40.800 0.034 0.000 1.167 82 D HN 0.241 nan 8.370 nan 0.000 0.447 83 P HA 0.021 nan 4.420 nan 0.000 0.239 83 P C 0.441 177.746 177.300 0.008 0.000 1.188 83 P CA 0.776 63.813 63.100 -0.105 0.000 0.794 83 P CB 0.433 31.958 31.700 -0.291 0.000 0.937 84 H N -0.814 118.300 119.070 0.073 0.000 2.654 84 H HA 0.157 4.713 4.556 -0.000 0.000 0.264 84 H C 0.679 176.042 175.328 0.059 0.000 0.954 84 H CA 0.297 56.379 56.048 0.056 0.000 1.199 84 H CB 0.546 30.328 29.762 0.034 0.000 1.446 84 H HN 0.140 nan 8.280 nan 0.000 0.516 85 T N -0.999 113.647 114.554 0.153 0.000 2.906 85 T HA 0.549 4.899 4.350 -0.000 0.000 0.295 85 T C -0.555 174.208 174.700 0.105 0.000 1.061 85 T CA -1.057 61.112 62.100 0.115 0.000 1.000 85 T CB 2.441 71.364 68.868 0.091 0.000 1.103 85 T HN -0.012 nan 8.240 nan 0.000 0.486 86 M N 3.383 123.039 119.600 0.093 0.000 2.205 86 M HA 0.421 4.901 4.480 -0.000 0.000 0.344 86 M C -2.495 173.864 176.300 0.098 0.000 1.085 86 M CA -2.092 53.269 55.300 0.101 0.000 1.001 86 M CB 2.200 34.855 32.600 0.092 0.000 1.626 86 M HN 0.485 nan 8.290 nan 0.000 0.442 87 P HA 0.286 nan 4.420 nan 0.000 0.288 87 P C -0.977 176.407 177.300 0.140 0.000 1.267 87 P CA -0.461 62.680 63.100 0.068 0.000 0.815 87 P CB 1.456 33.157 31.700 0.001 0.000 0.989 88 V N 5.377 125.340 119.914 0.082 0.000 2.350 88 V HA 0.312 4.432 4.120 -0.000 0.000 0.276 88 V C 0.663 176.729 176.094 -0.047 0.000 1.028 88 V CA -0.372 61.986 62.300 0.096 0.000 0.860 88 V CB 0.552 32.397 31.823 0.037 0.000 0.990 88 V HN 0.415 nan 8.190 nan 0.000 0.453 89 I N 3.426 123.977 120.570 -0.032 0.000 2.493 89 I HA 0.362 4.532 4.170 -0.000 0.000 0.298 89 I C 0.507 176.399 176.117 -0.375 0.000 0.998 89 I CA -0.343 60.835 61.300 -0.203 0.000 1.137 89 I CB 2.197 40.050 38.000 -0.247 0.000 1.310 89 I HN 0.524 nan 8.210 nan 0.000 0.445 90 T N 3.094 117.401 114.554 -0.412 0.000 2.897 90 T HA 0.192 4.542 4.350 -0.000 0.000 0.294 90 T C 0.688 175.342 174.700 -0.076 0.000 1.004 90 T CA -0.143 61.710 62.100 -0.411 0.000 1.106 90 T CB 0.607 69.332 68.868 -0.237 0.000 0.949 90 T HN 0.689 nan 8.240 nan 0.000 0.520 91 E N 2.038 122.311 120.200 0.121 0.000 2.474 91 E HA 0.210 4.560 4.350 -0.000 0.000 0.195 91 E C 0.188 176.835 176.600 0.077 0.000 1.039 91 E CA -0.186 56.277 56.400 0.106 0.000 0.881 91 E CB 0.545 30.345 29.700 0.166 0.000 0.970 91 E HN 0.538 nan 8.360 nan 0.000 0.486 92 V N -2.447 117.517 119.914 0.083 0.000 2.962 92 V HA 0.549 4.669 4.120 -0.000 0.000 0.313 92 V C -0.141 175.958 176.094 0.008 0.000 1.099 92 V CA -1.158 61.172 62.300 0.049 0.000 0.971 92 V CB 2.120 33.986 31.823 0.072 0.000 1.028 92 V HN -0.160 nan 8.190 nan 0.000 0.430 93 S N 1.387 117.074 115.700 -0.021 0.000 2.610 93 S HA 0.947 5.417 4.470 -0.000 0.000 0.273 93 S C 0.549 175.091 174.600 -0.097 0.000 1.274 93 S CA 0.499 58.654 58.200 -0.076 0.000 1.023 93 S CB 1.174 64.326 63.200 -0.080 0.000 0.962 93 S HN 1.869 nan 8.310 nan 0.000 0.523 94 G N 1.018 109.679 108.800 -0.231 0.000 2.470 94 G HA2 0.281 4.241 3.960 -0.000 0.000 0.145 94 G HA3 0.281 4.241 3.960 -0.000 0.000 0.145 94 G C -2.058 172.454 174.900 -0.647 0.000 1.223 94 G CA -0.789 44.135 45.100 -0.293 0.000 1.058 94 G HN 0.485 nan 8.290 nan 0.000 0.469 95 F N 0.154 120.120 119.950 0.027 0.000 2.551 95 F HA 0.662 5.189 4.527 0.000 0.000 0.316 95 F C 0.482 176.309 175.800 0.044 0.000 1.089 95 F CA -0.916 57.099 58.000 0.025 0.000 0.915 95 F CB 2.405 41.411 39.000 0.011 0.000 1.186 95 F HN 0.282 nan 8.300 nan 0.000 0.456 96 V N 3.041 123.074 119.914 0.199 0.000 2.555 96 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 96 V C -0.009 176.205 176.094 0.200 0.000 1.044 96 V CA -0.366 62.047 62.300 0.189 0.000 1.026 96 V CB 1.182 33.125 31.823 0.199 0.000 0.981 96 V HN 0.716 nan 8.190 nan 0.000 0.480 97 R N 4.576 125.203 120.500 0.213 0.000 2.472 97 R HA 0.359 4.699 4.340 -0.000 0.000 0.294 97 R C -1.083 175.390 176.300 0.289 0.000 1.243 97 R CA -0.692 55.522 56.100 0.189 0.000 1.023 97 R CB 0.429 30.798 30.300 0.116 0.000 1.157 97 R HN 0.477 nan 8.270 nan 0.000 0.530 98 F N 2.182 122.147 119.950 0.024 0.000 2.604 98 F HA 0.033 4.560 4.527 -0.000 0.000 0.393 98 F C 0.627 176.432 175.800 0.009 0.000 1.043 98 F CA 0.748 58.758 58.000 0.017 0.000 1.227 98 F CB 0.689 39.701 39.000 0.019 0.000 1.016 98 F HN 0.328 nan 8.300 nan 0.000 0.556 99 T N 3.379 118.009 114.554 0.127 0.000 2.848 99 T HA 0.296 4.646 4.350 -0.000 0.000 0.285 99 T C -0.421 174.305 174.700 0.043 0.000 0.995 99 T CA -0.748 61.392 62.100 0.066 0.000 0.970 99 T CB 1.487 70.360 68.868 0.008 0.000 0.976 99 T HN 0.494 nan 8.240 nan 0.000 0.441 100 D N 1.362 121.797 120.400 0.057 0.000 2.882 100 D HA -0.154 4.486 4.640 -0.000 0.000 0.229 100 D C -0.289 176.037 176.300 0.042 0.000 1.167 100 D CA 1.116 55.147 54.000 0.052 0.000 0.759 100 D CB -0.976 39.861 40.800 0.060 0.000 1.088 100 D HN 0.535 nan 8.370 nan 0.000 0.425 101 M N 0.450 120.080 119.600 0.050 0.000 2.103 101 M HA 0.366 4.846 4.480 -0.000 0.000 0.350 101 M C -0.649 175.697 176.300 0.077 0.000 1.100 101 M CA -0.559 54.759 55.300 0.031 0.000 1.042 101 M CB 0.942 33.513 32.600 -0.047 0.000 1.368 101 M HN -0.150 nan 8.290 nan 0.000 0.404 102 I N 2.102 122.705 120.570 0.055 0.000 2.389 102 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 102 I C 0.102 176.247 176.117 0.046 0.000 0.999 102 I CA -0.500 60.834 61.300 0.057 0.000 1.129 102 I CB 1.514 39.541 38.000 0.045 0.000 1.288 102 I HN 0.482 nan 8.210 nan 0.000 0.444 103 D N 4.490 124.922 120.400 0.052 0.000 2.474 103 D HA 0.227 4.867 4.640 -0.000 0.000 0.232 103 D C 1.495 177.813 176.300 0.031 0.000 1.177 103 D CA 1.926 55.951 54.000 0.042 0.000 0.876 103 D CB 0.668 41.495 40.800 0.045 0.000 1.208 103 D HN 0.842 nan 8.370 nan 0.000 0.464 104 G N 1.330 110.146 108.800 0.025 0.000 2.451 104 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.253 104 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.253 104 G C 1.084 175.995 174.900 0.019 0.000 1.033 104 G CA 1.867 46.980 45.100 0.020 0.000 0.633 104 G HN 0.938 nan 8.290 nan 0.000 0.537 105 Q N -1.557 118.256 119.800 0.021 0.000 2.389 105 Q HA 0.411 4.751 4.340 -0.000 0.000 0.201 105 Q C 2.734 178.745 176.000 0.018 0.000 0.956 105 Q CA 2.445 58.260 55.803 0.020 0.000 0.871 105 Q CB -0.494 28.258 28.738 0.023 0.000 0.990 105 Q HN 1.375 nan 8.270 nan 0.000 0.554 106 T N -2.582 111.984 114.554 0.019 0.000 2.964 106 T HA 0.407 4.757 4.350 -0.000 0.000 0.249 106 T C 0.950 175.654 174.700 0.006 0.000 1.000 106 T CA 0.476 62.584 62.100 0.015 0.000 0.992 106 T CB -0.312 68.566 68.868 0.018 0.000 1.087 106 T HN 0.770 nan 8.240 nan 0.000 0.489 107 I N -0.800 119.775 120.570 0.009 0.000 3.170 107 I HA 0.887 5.057 4.170 -0.000 0.000 0.312 107 I C -1.432 174.694 176.117 0.016 0.000 1.085 107 I CA -1.091 60.210 61.300 0.003 0.000 0.999 107 I CB 2.528 40.524 38.000 -0.007 0.000 1.233 107 I HN -0.141 nan 8.210 nan 0.000 0.467 108 T N 0.804 115.368 114.554 0.016 0.000 3.047 108 T HA 0.371 4.721 4.350 -0.000 0.000 0.340 108 T C -1.020 173.695 174.700 0.026 0.000 1.421 108 T CA -0.654 61.459 62.100 0.022 0.000 1.090 108 T CB 1.766 70.644 68.868 0.016 0.000 1.292 108 T HN 0.718 nan 8.240 nan 0.000 0.480 109 R N 1.800 122.318 120.500 0.031 0.000 2.308 109 R HA 0.578 4.918 4.340 -0.000 0.000 0.305 109 R C -0.547 175.767 176.300 0.024 0.000 1.053 109 R CA 0.024 56.144 56.100 0.033 0.000 0.957 109 R CB 0.447 30.769 30.300 0.036 0.000 1.022 109 R HN 0.646 nan 8.270 nan 0.000 0.461 110 Q N 1.360 121.174 119.800 0.023 0.000 2.423 110 Q HA 0.547 4.887 4.340 -0.000 0.000 0.278 110 Q C -1.187 174.824 176.000 0.018 0.000 1.097 110 Q CA -0.938 54.876 55.803 0.018 0.000 0.809 110 Q CB 2.956 31.704 28.738 0.015 0.000 1.391 110 Q HN 0.633 nan 8.270 nan 0.000 0.428 111 T N 0.766 115.329 114.554 0.015 0.000 2.952 111 T HA 0.284 4.634 4.350 -0.000 0.000 0.305 111 T C -1.511 173.196 174.700 0.011 0.000 1.064 111 T CA -0.861 61.248 62.100 0.014 0.000 1.008 111 T CB 1.239 70.115 68.868 0.014 0.000 1.078 111 T HN 0.356 nan 8.240 nan 0.000 0.459 112 D N 2.134 122.541 120.400 0.011 0.000 2.210 112 D HA 0.135 4.775 4.640 -0.000 0.000 0.249 112 D C 1.505 177.809 176.300 0.007 0.000 1.078 112 D CA -0.355 53.650 54.000 0.009 0.000 0.875 112 D CB 1.665 42.470 40.800 0.009 0.000 1.175 112 D HN 0.812 nan 8.370 nan 0.000 0.440 113 E N 1.369 121.573 120.200 0.006 0.000 2.219 113 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 113 E C 1.179 177.782 176.600 0.005 0.000 0.998 113 E CA 1.098 57.501 56.400 0.005 0.000 0.818 113 E CB 0.062 29.764 29.700 0.004 0.000 0.741 113 E HN 0.236 nan 8.360 nan 0.000 0.477 114 L N 0.110 121.336 121.223 0.005 0.000 2.672 114 L HA 0.194 4.534 4.340 -0.000 0.000 0.236 114 L C 1.790 178.664 176.870 0.006 0.000 1.092 114 L CA 0.892 55.735 54.840 0.005 0.000 0.887 114 L CB 0.494 42.555 42.059 0.004 0.000 1.168 114 L HN 0.051 nan 8.230 nan 0.000 0.502 115 T N -0.970 113.588 114.554 0.007 0.000 2.894 115 T HA 0.150 4.500 4.350 -0.000 0.000 0.258 115 T C 1.426 176.132 174.700 0.009 0.000 1.043 115 T CA 0.990 63.095 62.100 0.009 0.000 1.141 115 T CB -0.255 68.620 68.868 0.011 0.000 0.873 115 T HN 0.439 nan 8.240 nan 0.000 0.449 116 G N 1.172 109.977 108.800 0.009 0.000 2.184 116 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 116 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 116 G C 0.087 174.994 174.900 0.011 0.000 0.975 116 G CA 0.017 45.123 45.100 0.009 0.000 0.642 116 G HN 0.521 nan 8.290 nan 0.000 0.536 117 L N 1.615 122.845 121.223 0.013 0.000 2.257 117 L HA 0.560 4.900 4.340 -0.000 0.000 0.290 117 L C 0.681 177.562 176.870 0.019 0.000 1.044 117 L CA -0.376 54.474 54.840 0.016 0.000 0.810 117 L CB 1.851 43.919 42.059 0.016 0.000 1.193 117 L HN 0.146 nan 8.230 nan 0.000 0.425 118 S N 2.297 118.010 115.700 0.021 0.000 2.411 118 S HA 0.387 4.857 4.470 -0.000 0.000 0.304 118 S C -0.120 174.500 174.600 0.033 0.000 1.098 118 S CA -0.507 57.709 58.200 0.025 0.000 1.068 118 S CB 0.146 63.361 63.200 0.025 0.000 1.032 118 S HN 0.620 nan 8.310 nan 0.000 0.511 119 S N 4.597 120.316 115.700 0.032 0.000 2.621 119 S HA 0.567 5.037 4.470 -0.000 0.000 0.302 119 S C -0.409 174.214 174.600 0.038 0.000 1.093 119 S CA -0.836 57.387 58.200 0.038 0.000 1.017 119 S CB 1.055 64.273 63.200 0.030 0.000 1.077 119 S HN 0.676 nan 8.310 nan 0.000 0.517 120 L N 1.929 123.179 121.223 0.045 0.000 2.371 120 L HA 0.573 4.913 4.340 -0.000 0.000 0.272 120 L C -0.820 176.052 176.870 0.002 0.000 1.124 120 L CA -0.519 54.340 54.840 0.032 0.000 0.816 120 L CB 0.893 42.976 42.059 0.040 0.000 1.129 120 L HN 0.319 nan 8.230 nan 0.000 0.448 121 V N 2.881 122.794 119.914 -0.001 0.000 2.789 121 V HA 0.350 4.470 4.120 -0.000 0.000 0.311 121 V C -0.084 176.002 176.094 -0.013 0.000 1.073 121 V CA -0.774 61.522 62.300 -0.007 0.000 0.921 121 V CB 2.319 34.145 31.823 0.005 0.000 1.009 121 V HN 0.380 nan 8.190 nan 0.000 0.426 122 V N 4.984 124.888 119.914 -0.017 0.000 2.649 122 V HA 0.320 4.440 4.120 -0.000 0.000 0.292 122 V C 0.211 176.304 176.094 -0.001 0.000 1.055 122 V CA -0.301 61.991 62.300 -0.014 0.000 1.023 122 V CB 1.298 33.113 31.823 -0.013 0.000 0.992 122 V HN 0.595 nan 8.190 nan 0.000 0.480 123 L N 3.491 124.715 121.223 0.002 0.000 2.395 123 L HA 0.349 4.689 4.340 -0.000 0.000 0.269 123 L C 0.430 177.304 176.870 0.007 0.000 1.133 123 L CA -0.425 54.418 54.840 0.006 0.000 0.812 123 L CB 0.527 42.591 42.059 0.008 0.000 1.125 123 L HN 0.596 nan 8.230 nan 0.000 0.452 124 D N 1.183 121.588 120.400 0.007 0.000 2.390 124 D HA 0.013 4.653 4.640 -0.000 0.000 0.249 124 D C 1.018 177.321 176.300 0.006 0.000 1.144 124 D CA 0.041 54.045 54.000 0.006 0.000 0.880 124 D CB 1.500 42.303 40.800 0.005 0.000 1.182 124 D HN 0.554 nan 8.370 nan 0.000 0.451 125 S N 1.962 117.665 115.700 0.005 0.000 2.413 125 S HA -0.289 4.181 4.470 -0.000 0.000 0.237 125 S C 1.891 176.494 174.600 0.004 0.000 1.044 125 S CA 1.431 59.634 58.200 0.005 0.000 1.024 125 S CB -0.019 63.181 63.200 0.001 0.000 0.829 125 S HN 0.684 nan 8.310 nan 0.000 0.475 126 A N 1.480 124.302 122.820 0.003 0.000 1.877 126 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 126 A C 2.132 179.719 177.584 0.005 0.000 1.186 126 A CA 1.843 53.882 52.037 0.003 0.000 0.620 126 A CB -1.230 17.771 19.000 0.002 0.000 0.822 126 A HN 0.628 nan 8.150 nan 0.000 0.443 127 E N -0.626 119.577 120.200 0.005 0.000 2.526 127 E HA 0.238 4.588 4.350 -0.000 0.000 0.198 127 E C 1.033 177.638 176.600 0.008 0.000 1.091 127 E CA 1.090 57.494 56.400 0.007 0.000 0.880 127 E CB -1.395 28.309 29.700 0.007 0.000 0.873 127 E HN 0.951 nan 8.360 nan 0.000 0.527 128 R N 0.663 121.168 120.500 0.008 0.000 2.560 128 R HA 0.555 4.895 4.340 -0.000 0.000 0.270 128 R C 1.083 177.389 176.300 0.010 0.000 1.074 128 R CA 0.131 56.237 56.100 0.010 0.000 1.140 128 R CB -0.318 29.989 30.300 0.011 0.000 1.073 128 R HN 0.520 nan 8.270 nan 0.000 0.527 129 T N -1.014 113.547 114.554 0.011 0.000 2.698 129 T HA 0.560 4.910 4.350 -0.000 0.000 0.295 129 T C 0.769 175.475 174.700 0.010 0.000 1.007 129 T CA -0.001 62.105 62.100 0.011 0.000 0.980 129 T CB 0.801 69.677 68.868 0.013 0.000 1.036 129 T HN 1.286 nan 8.240 nan 0.000 0.526 130 A N -0.419 122.406 122.820 0.009 0.000 2.363 130 A HA 0.594 4.914 4.320 -0.000 0.000 0.270 130 A C 1.578 179.167 177.584 0.009 0.000 1.121 130 A CA -0.003 52.038 52.037 0.008 0.000 0.800 130 A CB -0.906 18.098 19.000 0.007 0.000 1.052 130 A HN 2.204 nan 8.150 nan 0.000 0.493 131 G N 1.252 110.057 108.800 0.009 0.000 2.179 131 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.260 131 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.260 131 G C 0.943 175.851 174.900 0.013 0.000 0.977 131 G CA 0.664 45.770 45.100 0.010 0.000 0.641 131 G HN 1.951 nan 8.290 nan 0.000 0.533 132 G N -0.515 108.293 108.800 0.013 0.000 3.605 132 G HA2 0.455 4.415 3.960 -0.000 0.000 0.277 132 G HA3 0.455 4.415 3.960 -0.000 0.000 0.277 132 G C 1.250 176.160 174.900 0.016 0.000 1.093 132 G CA 0.718 45.828 45.100 0.017 0.000 0.821 132 G HN 0.329 nan 8.290 nan 0.000 0.532 133 K N 0.852 121.259 120.400 0.012 0.000 2.186 133 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 133 K C 1.107 177.714 176.600 0.011 0.000 1.052 133 K CA 0.470 56.763 56.287 0.010 0.000 0.965 133 K CB 0.168 32.672 32.500 0.005 0.000 0.746 133 K HN 0.229 nan 8.250 nan 0.000 0.457 134 D N 1.158 121.566 120.400 0.013 0.000 2.363 134 D HA -0.009 4.631 4.640 -0.000 0.000 0.226 134 D C 0.579 176.894 176.300 0.026 0.000 1.020 134 D CA 0.270 54.279 54.000 0.015 0.000 0.892 134 D CB 0.165 40.974 40.800 0.015 0.000 0.900 134 D HN 0.127 nan 8.370 nan 0.000 0.531 135 L N 0.747 121.988 121.223 0.031 0.000 2.371 135 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 135 L C 0.778 177.685 176.870 0.062 0.000 1.124 135 L CA -0.157 54.711 54.840 0.046 0.000 0.816 135 L CB 0.907 42.991 42.059 0.041 0.000 1.129 135 L HN -0.355 nan 8.230 nan 0.000 0.448 136 R N 3.212 123.774 120.500 0.103 0.000 2.494 136 R HA 0.281 4.621 4.340 -0.000 0.000 0.284 136 R C -2.492 173.931 176.300 0.204 0.000 1.525 136 R CA -1.739 54.466 56.100 0.174 0.000 1.460 136 R CB 0.841 31.300 30.300 0.265 0.000 1.134 136 R HN 0.380 nan 8.270 nan 0.000 0.592 137 P HA -0.001 nan 4.420 nan 0.000 0.263 137 P C -0.720 176.621 177.300 0.068 0.000 1.175 137 P CA 0.392 63.530 63.100 0.064 0.000 0.761 137 P CB 1.142 32.858 31.700 0.025 0.000 0.794 138 A N 3.593 126.390 122.820 -0.039 0.000 2.608 138 A HA 0.551 4.871 4.320 -0.000 0.000 0.292 138 A C -1.348 176.168 177.584 -0.113 0.000 1.066 138 A CA -0.759 51.198 52.037 -0.134 0.000 0.676 138 A CB 0.936 19.668 19.000 -0.448 0.000 1.277 138 A HN 0.417 nan 8.150 nan 0.000 0.413 139 L N 1.920 123.106 121.223 -0.063 0.000 2.264 139 L HA 0.420 4.760 4.340 -0.000 0.000 0.287 139 L C 0.293 177.208 176.870 0.075 0.000 1.039 139 L CA -0.328 54.528 54.840 0.026 0.000 0.829 139 L CB 1.219 43.308 42.059 0.050 0.000 1.211 139 L HN 0.740 nan 8.230 nan 0.000 0.427 140 K N 3.276 123.707 120.400 0.052 0.000 2.144 140 K HA 0.501 4.821 4.320 -0.000 0.000 0.270 140 K C -0.707 175.956 176.600 0.105 0.000 1.005 140 K CA -0.680 55.626 56.287 0.033 0.000 0.932 140 K CB 1.214 33.715 32.500 0.002 0.000 1.021 140 K HN 0.365 nan 8.250 nan 0.000 0.462 141 I N 5.176 125.809 120.570 0.104 0.000 2.362 141 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 141 I C -0.097 176.084 176.117 0.106 0.000 0.994 141 I CA -0.722 60.653 61.300 0.126 0.000 1.158 141 I CB 1.039 39.129 38.000 0.150 0.000 1.315 141 I HN 0.382 nan 8.210 nan 0.000 0.451 142 V N 2.950 122.951 119.914 0.146 0.000 2.960 142 V HA 0.727 4.847 4.120 -0.000 0.000 0.315 142 V C -0.494 175.743 176.094 0.237 0.000 1.087 142 V CA -0.881 61.506 62.300 0.146 0.000 0.982 142 V CB 2.116 34.008 31.823 0.115 0.000 1.039 142 V HN 0.725 nan 8.190 nan 0.000 0.437 143 D N 2.399 122.910 120.400 0.186 0.000 2.411 143 D HA 0.523 5.163 4.640 -0.000 0.000 0.251 143 D C 1.312 177.761 176.300 0.249 0.000 1.201 143 D CA 0.062 54.209 54.000 0.244 0.000 0.996 143 D CB 1.125 42.005 40.800 0.134 0.000 1.101 143 D HN 0.859 nan 8.370 nan 0.000 0.504 144 A N -0.123 122.863 122.820 0.276 0.000 1.997 144 A HA -0.295 4.025 4.320 -0.000 0.000 0.221 144 A C 1.855 179.368 177.584 -0.119 0.000 1.172 144 A CA 1.871 53.888 52.037 -0.032 0.000 0.645 144 A CB -0.868 18.177 19.000 0.074 0.000 0.813 144 A HN 0.558 nan 8.150 nan 0.000 0.454 145 Q N -1.613 118.172 119.800 -0.024 0.000 2.403 145 Q HA 0.358 4.698 4.340 -0.000 0.000 0.203 145 Q C 1.228 177.209 176.000 -0.032 0.000 0.932 145 Q CA 0.798 56.581 55.803 -0.034 0.000 0.945 145 Q CB -0.021 28.714 28.738 -0.006 0.000 1.045 145 Q HN 0.970 nan 8.270 nan 0.000 0.511 146 G N -0.150 108.633 108.800 -0.027 0.000 2.176 146 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 146 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 146 G C -0.007 174.902 174.900 0.015 0.000 0.979 146 G CA -0.094 44.998 45.100 -0.013 0.000 0.641 146 G HN 0.313 nan 8.290 nan 0.000 0.530 147 N N 1.553 120.268 118.700 0.025 0.000 2.503 147 N HA 0.315 5.055 4.740 -0.000 0.000 0.267 147 N C -0.203 175.330 175.510 0.038 0.000 1.214 147 N CA -0.262 52.804 53.050 0.027 0.000 0.959 147 N CB 0.576 39.078 38.487 0.025 0.000 1.142 147 N HN 0.194 nan 8.380 nan 0.000 0.455 148 D N 0.409 120.825 120.400 0.027 0.000 2.443 148 D HA 0.061 4.701 4.640 -0.000 0.000 0.239 148 D C -0.061 176.258 176.300 0.032 0.000 1.136 148 D CA 0.180 54.196 54.000 0.026 0.000 0.879 148 D CB 0.940 41.746 40.800 0.010 0.000 1.195 148 D HN 0.028 nan 8.370 nan 0.000 0.443 149 V N 3.166 123.102 119.914 0.036 0.000 2.427 149 V HA 0.259 4.379 4.120 -0.000 0.000 0.286 149 V C 0.515 176.623 176.094 0.022 0.000 1.034 149 V CA -0.784 61.539 62.300 0.038 0.000 0.893 149 V CB 1.339 33.195 31.823 0.055 0.000 0.982 149 V HN 0.292 nan 8.190 nan 0.000 0.452 150 L N 5.021 126.255 121.223 0.018 0.000 2.334 150 L HA 0.467 4.807 4.340 -0.000 0.000 0.277 150 L C -0.192 176.687 176.870 0.015 0.000 1.075 150 L CA -0.751 54.094 54.840 0.008 0.000 0.804 150 L CB 1.339 43.403 42.059 0.008 0.000 1.174 150 L HN 0.411 nan 8.230 nan 0.000 0.438 151 I N 3.897 124.470 120.570 0.006 0.000 2.505 151 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 151 I C -1.987 174.143 176.117 0.023 0.000 1.104 151 I CA -2.127 59.187 61.300 0.023 0.000 1.387 151 I CB 0.152 38.158 38.000 0.009 0.000 1.404 151 I HN 0.201 nan 8.210 nan 0.000 0.528 152 P HA 0.211 nan 4.420 nan 0.000 0.265 152 P C 0.857 178.171 177.300 0.023 0.000 1.193 152 P CA 0.743 63.857 63.100 0.024 0.000 0.765 152 P CB 0.830 32.545 31.700 0.025 0.000 0.823 153 G N 1.848 110.658 108.800 0.017 0.000 4.244 153 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.222 153 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.222 153 G C 0.346 175.253 174.900 0.011 0.000 1.665 153 G CA 0.183 45.292 45.100 0.016 0.000 1.315 153 G HN 0.793 nan 8.290 nan 0.000 0.637 154 T N -1.067 113.494 114.554 0.011 0.000 2.847 154 T HA 0.614 4.964 4.350 -0.000 0.000 0.279 154 T C -0.014 174.688 174.700 0.004 0.000 0.984 154 T CA 0.648 62.751 62.100 0.005 0.000 0.988 154 T CB 1.881 70.750 68.868 0.002 0.000 1.040 154 T HN 0.168 nan 8.240 nan 0.000 0.528 155 D N 0.799 121.200 120.400 0.001 0.000 2.593 155 D HA 0.246 4.886 4.640 -0.000 0.000 0.241 155 D C 0.061 176.357 176.300 -0.006 0.000 1.257 155 D CA -0.130 53.870 54.000 0.000 0.000 0.828 155 D CB 0.170 40.971 40.800 0.002 0.000 1.049 155 D HN 0.579 nan 8.370 nan 0.000 0.490 156 M N 1.141 120.733 119.600 -0.013 0.000 2.238 156 M HA 0.230 4.710 4.480 -0.000 0.000 0.347 156 M C -2.295 173.981 176.300 -0.040 0.000 1.173 156 M CA -1.249 54.037 55.300 -0.023 0.000 1.147 156 M CB 0.427 33.010 32.600 -0.028 0.000 1.547 156 M HN -0.324 nan 8.290 nan 0.000 0.455 157 P HA 0.109 nan 4.420 nan 0.000 0.271 157 P C -0.932 176.297 177.300 -0.119 0.000 1.216 157 P CA -0.193 62.874 63.100 -0.055 0.000 0.771 157 P CB 0.558 32.234 31.700 -0.039 0.000 0.864 158 A N 3.656 126.408 122.820 -0.113 0.000 2.496 158 A HA 0.130 4.450 4.320 -0.000 0.000 0.278 158 A C 0.224 177.647 177.584 -0.268 0.000 1.137 158 A CA 0.509 52.418 52.037 -0.213 0.000 0.805 158 A CB -0.910 18.085 19.000 -0.010 0.000 1.077 158 A HN 0.586 nan 8.150 nan 0.000 0.513 159 Q N 2.973 122.471 119.800 -0.502 0.000 2.483 159 Q HA 0.395 4.735 4.340 -0.000 0.000 0.245 159 Q C -2.056 173.535 176.000 -0.683 0.000 0.902 159 Q CA -0.395 55.111 55.803 -0.494 0.000 0.767 159 Q CB 0.813 29.252 28.738 -0.499 0.000 1.341 159 Q HN 0.700 nan 8.270 nan 0.000 0.453 160 Y N 3.292 123.436 120.300 -0.261 0.000 2.535 160 Y HA 0.310 4.860 4.550 -0.000 0.000 0.349 160 Y C -0.292 175.495 175.900 -0.189 0.000 0.992 160 Y CA -0.459 57.550 58.100 -0.151 0.000 1.248 160 Y CB 0.300 38.734 38.460 -0.043 0.000 1.124 160 Y HN 0.469 nan 8.280 nan 0.000 0.520 161 F N 3.518 123.511 119.950 0.072 0.000 2.506 161 F HA 0.225 4.752 4.527 -0.000 0.000 0.351 161 F C 0.207 176.035 175.800 0.046 0.000 1.136 161 F CA -0.166 57.856 58.000 0.037 0.000 1.298 161 F CB 0.334 39.338 39.000 0.006 0.000 1.145 161 F HN 0.212 nan 8.300 nan 0.000 0.593 162 L N 4.922 126.259 121.223 0.189 0.000 2.322 162 L HA 0.486 4.826 4.340 -0.000 0.000 0.281 162 L C -2.178 174.743 176.870 0.085 0.000 1.014 162 L CA -2.021 52.880 54.840 0.101 0.000 0.815 162 L CB 1.680 43.756 42.059 0.029 0.000 1.247 162 L HN 0.405 nan 8.230 nan 0.000 0.421 163 P HA 0.202 nan 4.420 nan 0.000 0.281 163 P C -0.067 177.249 177.300 0.026 0.000 1.264 163 P CA -0.326 62.798 63.100 0.040 0.000 0.824 163 P CB 1.048 32.768 31.700 0.033 0.000 1.092 164 G N 1.031 109.842 108.800 0.018 0.000 2.474 164 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.233 164 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.233 164 G C 0.271 175.179 174.900 0.013 0.000 1.278 164 G CA 0.039 45.147 45.100 0.013 0.000 0.861 164 G HN 0.673 nan 8.290 nan 0.000 0.567 165 K N -0.946 119.459 120.400 0.010 0.000 3.553 165 K HA -0.188 4.132 4.320 -0.000 0.000 0.303 165 K C 1.060 177.667 176.600 0.012 0.000 1.327 165 K CA 0.727 57.021 56.287 0.011 0.000 0.983 165 K CB -1.650 30.858 32.500 0.013 0.000 1.275 165 K HN 1.075 nan 8.250 nan 0.000 0.453 166 A N 1.292 124.119 122.820 0.010 0.000 2.498 166 A HA 0.387 4.707 4.320 -0.000 0.000 0.239 166 A C 0.278 177.862 177.584 -0.001 0.000 1.068 166 A CA 0.274 52.316 52.037 0.009 0.000 0.766 166 A CB 0.052 19.057 19.000 0.008 0.000 1.003 166 A HN 0.287 nan 8.150 nan 0.000 0.497 167 I N 2.357 122.929 120.570 0.003 0.000 2.339 167 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 167 I C -0.703 175.410 176.117 -0.007 0.000 0.994 167 I CA -0.513 60.788 61.300 0.001 0.000 1.191 167 I CB 1.837 39.845 38.000 0.013 0.000 1.343 167 I HN 0.262 nan 8.210 nan 0.000 0.458 168 V N 6.774 126.677 119.914 -0.017 0.000 2.293 168 V HA 0.228 4.348 4.120 -0.000 0.000 0.275 168 V C 0.010 176.122 176.094 0.030 0.000 1.021 168 V CA -0.524 61.765 62.300 -0.018 0.000 0.815 168 V CB 0.968 32.734 31.823 -0.096 0.000 1.025 168 V HN 0.701 nan 8.190 nan 0.000 0.448 169 Q N 4.797 124.619 119.800 0.037 0.000 3.008 169 Q HA 0.528 4.868 4.340 -0.000 0.000 0.307 169 Q C -1.014 175.027 176.000 0.067 0.000 1.273 169 Q CA -0.327 55.507 55.803 0.051 0.000 1.091 169 Q CB 1.229 29.987 28.738 0.033 0.000 1.393 169 Q HN 0.512 nan 8.270 nan 0.000 0.521 170 L N -0.284 121.010 121.223 0.118 0.000 2.518 170 L HA 0.516 4.856 4.340 -0.000 0.000 0.257 170 L C -1.146 175.861 176.870 0.229 0.000 0.980 170 L CA -0.323 54.603 54.840 0.144 0.000 0.837 170 L CB 1.937 44.083 42.059 0.145 0.000 1.410 170 L HN 0.292 nan 8.230 nan 0.000 0.410 171 E N 1.331 121.607 120.200 0.128 0.000 2.204 171 E HA 0.476 4.826 4.350 -0.000 0.000 0.276 171 E C -0.747 175.752 176.600 -0.168 0.000 0.974 171 E CA -0.728 55.676 56.400 0.006 0.000 0.815 171 E CB 1.231 30.916 29.700 -0.026 0.000 1.119 171 E HN 0.664 nan 8.360 nan 0.000 0.393 172 D N 0.576 120.537 120.400 -0.731 0.000 2.525 172 D HA 0.257 4.897 4.640 -0.000 0.000 0.235 172 D C 1.458 177.579 176.300 -0.298 0.000 1.137 172 D CA 2.086 55.537 54.000 -0.915 0.000 0.868 172 D CB 0.598 40.648 40.800 -1.249 0.000 1.180 172 D HN 1.055 nan 8.370 nan 0.000 0.465 173 G N 2.178 110.912 108.800 -0.109 0.000 2.267 173 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 173 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 173 G C 0.620 175.605 174.900 0.141 0.000 0.998 173 G CA 0.349 45.457 45.100 0.012 0.000 0.620 173 G HN 0.741 nan 8.290 nan 0.000 0.529 174 V N 1.672 121.642 119.914 0.093 0.000 2.788 174 V HA 0.363 4.483 4.120 -0.000 0.000 0.307 174 V C 1.054 177.242 176.094 0.158 0.000 1.069 174 V CA 0.968 63.342 62.300 0.122 0.000 1.173 174 V CB 1.468 33.327 31.823 0.061 0.000 0.925 174 V HN 0.651 nan 8.190 nan 0.000 0.492 175 Q N 3.929 123.798 119.800 0.116 0.000 2.373 175 Q HA 0.499 4.838 4.340 -0.000 0.000 0.255 175 Q C -0.826 175.053 176.000 -0.202 0.000 0.980 175 Q CA -0.336 55.322 55.803 -0.242 0.000 0.882 175 Q CB 0.976 29.575 28.738 -0.231 0.000 1.249 175 Q HN 0.737 nan 8.270 nan 0.000 0.438 176 I N -1.061 119.332 120.570 -0.295 0.000 3.006 176 I HA 0.510 4.680 4.170 -0.000 0.000 0.306 176 I C -0.894 175.116 176.117 -0.178 0.000 1.250 176 I CA -0.750 60.449 61.300 -0.169 0.000 0.996 176 I CB 1.965 39.905 38.000 -0.101 0.000 1.261 176 I HN 0.397 nan 8.210 nan 0.000 0.442 177 S N 1.462 117.090 115.700 -0.120 0.000 2.578 177 S HA 0.743 5.213 4.470 -0.000 0.000 0.301 177 S C -0.186 174.367 174.600 -0.078 0.000 1.091 177 S CA -0.280 57.860 58.200 -0.100 0.000 1.032 177 S CB 0.994 64.145 63.200 -0.082 0.000 1.064 177 S HN 1.093 nan 8.310 nan 0.000 0.508 178 S N 2.384 118.047 115.700 -0.061 0.000 2.563 178 S HA 0.418 4.888 4.470 -0.000 0.000 0.294 178 S C 1.308 175.873 174.600 -0.059 0.000 1.279 178 S CA 0.222 58.394 58.200 -0.046 0.000 1.069 178 S CB 0.000 63.185 63.200 -0.025 0.000 0.828 178 S HN 2.042 nan 8.310 nan 0.000 0.497 179 G N 1.869 110.624 108.800 -0.074 0.000 2.213 179 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.236 179 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.236 179 G C -0.330 174.510 174.900 -0.100 0.000 0.991 179 G CA 0.013 45.059 45.100 -0.091 0.000 0.629 179 G HN 0.752 nan 8.290 nan 0.000 0.517 180 D N 1.347 121.690 120.400 -0.095 0.000 2.341 180 D HA 0.489 5.129 4.640 -0.000 0.000 0.245 180 D C 0.588 176.824 176.300 -0.107 0.000 1.106 180 D CA 0.508 54.455 54.000 -0.088 0.000 0.905 180 D CB 0.930 41.684 40.800 -0.077 0.000 1.202 180 D HN 0.057 nan 8.370 nan 0.000 0.426 181 T N 2.305 116.808 114.554 -0.086 0.000 2.761 181 T HA 0.150 4.500 4.350 -0.000 0.000 0.296 181 T C 1.657 176.311 174.700 -0.077 0.000 0.934 181 T CA -0.279 61.770 62.100 -0.085 0.000 1.091 181 T CB 0.465 69.300 68.868 -0.054 0.000 0.896 181 T HN 0.181 nan 8.240 nan 0.000 0.515 182 L N 2.157 123.315 121.223 -0.109 0.000 2.127 182 L HA 0.360 4.700 4.340 -0.000 0.000 0.203 182 L C 1.246 178.086 176.870 -0.049 0.000 1.080 182 L CA 0.466 55.250 54.840 -0.092 0.000 0.768 182 L CB -0.130 41.827 42.059 -0.171 0.000 0.924 182 L HN 0.680 nan 8.230 nan 0.000 0.444 183 A N -0.596 122.198 122.820 -0.043 0.000 2.610 183 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 183 A C -1.160 176.426 177.584 0.002 0.000 1.086 183 A CA -0.633 51.393 52.037 -0.018 0.000 0.677 183 A CB 1.283 20.271 19.000 -0.021 0.000 1.278 183 A HN 0.047 nan 8.150 nan 0.000 0.414 184 R N 0.065 120.573 120.500 0.013 0.000 2.599 184 R HA 0.633 4.973 4.340 -0.000 0.000 0.295 184 R C -1.335 174.986 176.300 0.036 0.000 0.963 184 R CA -0.451 55.667 56.100 0.030 0.000 0.883 184 R CB 1.971 32.289 30.300 0.031 0.000 1.171 184 R HN 0.608 nan 8.270 nan 0.000 0.450 185 I N 5.196 125.795 120.570 0.048 0.000 2.307 185 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 185 I C -1.830 174.319 176.117 0.053 0.000 1.021 185 I CA -2.253 59.075 61.300 0.047 0.000 1.224 185 I CB 1.399 39.429 38.000 0.050 0.000 1.376 185 I HN 0.295 nan 8.210 nan 0.000 0.470 186 P HA -0.015 nan 4.420 nan 0.000 0.269 186 P C -0.350 176.980 177.300 0.051 0.000 1.215 186 P CA -0.072 63.057 63.100 0.049 0.000 0.780 186 P CB 1.007 32.727 31.700 0.033 0.000 0.898 187 Q N 0.859 120.694 119.800 0.059 0.000 2.837 187 Q HA -0.053 4.287 4.340 -0.000 0.000 0.187 187 Q C -0.270 175.747 176.000 0.028 0.000 1.175 187 Q CA 0.480 56.315 55.803 0.054 0.000 1.271 187 Q CB 0.178 28.947 28.738 0.051 0.000 1.349 187 Q HN 0.329 nan 8.270 nan 0.000 0.694 188 E N -0.025 120.186 120.200 0.020 0.000 3.108 188 E HA 0.266 4.616 4.350 -0.000 0.000 0.228 188 E C -1.283 175.315 176.600 -0.003 0.000 1.176 188 E CA -0.072 56.334 56.400 0.010 0.000 0.881 188 E CB 0.989 30.698 29.700 0.016 0.000 1.354 188 E HN 0.478 nan 8.360 nan 0.000 0.400 189 S N 0.000 115.692 115.700 -0.013 0.000 2.498 189 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 189 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 189 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517