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 1tdu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.411 176.300 0.185 0.000 1.140 1 M CA 0.000 55.406 55.300 0.177 0.000 0.988 1 M CB 0.000 32.720 32.600 0.199 0.000 1.302 2 K N 1.058 121.532 120.400 0.125 0.000 2.034 2 K HA -0.255 4.066 4.320 0.002 0.000 0.214 2 K C 1.348 177.986 176.600 0.064 0.000 1.051 2 K CA 2.686 59.019 56.287 0.077 0.000 0.931 2 K CB 0.140 32.668 32.500 0.047 0.000 0.715 2 K HN 0.625 nan 8.250 nan 0.000 0.446 3 Q N -0.774 119.064 119.800 0.064 0.000 2.096 3 Q HA -0.200 4.141 4.340 0.002 0.000 0.204 3 Q C 1.894 177.949 176.000 0.091 0.000 0.982 3 Q CA 2.011 57.824 55.803 0.017 0.000 0.850 3 Q CB -0.455 28.179 28.738 -0.174 0.000 0.901 3 Q HN 0.457 nan 8.270 nan 0.000 0.422 4 Y N 0.585 120.910 120.300 0.042 0.000 2.133 4 Y HA -0.155 4.396 4.550 0.001 0.000 0.287 4 Y C 1.639 177.512 175.900 -0.044 0.000 1.134 4 Y CA 1.391 59.485 58.100 -0.010 0.000 1.133 4 Y CB -0.199 38.259 38.460 -0.003 0.000 0.987 4 Y HN 0.035 nan 8.280 nan 0.000 0.502 5 L N -0.183 120.984 121.223 -0.093 0.000 2.131 5 L HA -0.196 4.145 4.340 0.002 0.000 0.210 5 L C 2.308 179.089 176.870 -0.150 0.000 1.092 5 L CA 1.631 56.371 54.840 -0.168 0.000 0.759 5 L CB -0.588 41.452 42.059 -0.031 0.000 0.903 5 L HN 0.261 nan 8.230 nan 0.000 0.435 6 E N 0.190 120.339 120.200 -0.085 0.000 2.110 6 E HA -0.225 4.125 4.350 0.002 0.000 0.193 6 E C 2.308 178.841 176.600 -0.111 0.000 0.988 6 E CA 0.849 57.211 56.400 -0.064 0.000 0.804 6 E CB 0.006 29.698 29.700 -0.014 0.000 0.745 6 E HN 0.381 nan 8.360 nan 0.000 0.458 7 L N 0.391 121.504 121.223 -0.184 0.000 2.027 7 L HA -0.207 4.134 4.340 0.002 0.000 0.206 7 L C 2.276 178.970 176.870 -0.293 0.000 1.074 7 L CA 1.270 55.922 54.840 -0.312 0.000 0.745 7 L CB -0.201 41.628 42.059 -0.384 0.000 0.898 7 L HN 0.322 nan 8.230 nan 0.000 0.433 8 M N -0.950 118.444 119.600 -0.343 0.000 2.082 8 M HA -0.296 4.185 4.480 0.002 0.000 0.258 8 M C 2.202 178.398 176.300 -0.174 0.000 1.069 8 M CA 1.830 56.963 55.300 -0.277 0.000 1.102 8 M CB -0.626 31.781 32.600 -0.321 0.000 1.336 8 M HN 0.259 nan 8.290 nan 0.000 0.404 9 Q N 0.872 120.585 119.800 -0.144 0.000 2.119 9 Q HA -0.130 4.211 4.340 0.002 0.000 0.201 9 Q C 1.865 177.830 176.000 -0.058 0.000 0.972 9 Q CA 1.716 57.471 55.803 -0.080 0.000 0.847 9 Q CB -0.215 28.490 28.738 -0.056 0.000 0.903 9 Q HN 0.415 nan 8.270 nan 0.000 0.433 10 K N -0.575 119.779 120.400 -0.076 0.000 2.057 10 K HA -0.098 4.223 4.320 0.002 0.000 0.206 10 K C 1.851 178.424 176.600 -0.046 0.000 1.050 10 K CA 1.401 57.658 56.287 -0.049 0.000 0.935 10 K CB -0.134 32.333 32.500 -0.056 0.000 0.715 10 K HN 0.254 nan 8.250 nan 0.000 0.439 11 V N -0.106 119.764 119.914 -0.074 0.000 2.548 11 V HA -0.123 3.998 4.120 0.002 0.000 0.249 11 V C 1.916 178.000 176.094 -0.018 0.000 1.055 11 V CA 1.166 63.443 62.300 -0.038 0.000 1.065 11 V CB -0.379 31.419 31.823 -0.043 0.000 0.681 11 V HN 0.235 nan 8.190 nan 0.000 0.462 12 L N 0.354 121.561 121.223 -0.026 0.000 2.046 12 L HA -0.086 4.255 4.340 0.002 0.000 0.208 12 L C 2.515 179.399 176.870 0.024 0.000 1.077 12 L CA 2.021 56.865 54.840 0.007 0.000 0.747 12 L CB -0.737 41.328 42.059 0.010 0.000 0.896 12 L HN 0.321 nan 8.230 nan 0.000 0.432 13 D N -0.471 119.937 120.400 0.013 0.000 2.249 13 D HA -0.099 4.541 4.640 0.002 0.000 0.205 13 D C 1.626 177.937 176.300 0.018 0.000 0.962 13 D CA 1.004 55.015 54.000 0.018 0.000 0.860 13 D CB 0.231 41.040 40.800 0.014 0.000 0.955 13 D HN 0.422 nan 8.370 nan 0.000 0.505 14 E N -0.177 120.032 120.200 0.016 0.000 2.572 14 E HA 0.214 4.565 4.350 0.002 0.000 0.220 14 E C 0.912 177.528 176.600 0.026 0.000 0.945 14 E CA -0.266 56.148 56.400 0.023 0.000 1.070 14 E CB 1.266 30.983 29.700 0.028 0.000 1.090 14 E HN 0.000 nan 8.360 nan 0.000 0.506 15 G N 0.839 109.653 108.800 0.022 0.000 2.527 15 G HA2 0.182 4.143 3.960 0.002 0.000 0.248 15 G HA3 0.182 4.143 3.960 0.002 0.000 0.248 15 G C -0.316 174.597 174.900 0.022 0.000 1.231 15 G CA 0.006 45.122 45.100 0.026 0.000 0.838 15 G HN -0.050 nan 8.290 nan 0.000 0.570 16 T N 0.286 114.852 114.554 0.021 0.000 2.895 16 T HA 0.366 4.716 4.350 0.002 0.000 0.283 16 T C 0.107 174.808 174.700 0.001 0.000 1.014 16 T CA -0.506 61.600 62.100 0.011 0.000 1.037 16 T CB 0.983 69.856 68.868 0.008 0.000 1.006 16 T HN 0.495 nan 8.240 nan 0.000 0.468 17 Q N 2.957 122.756 119.800 -0.002 0.000 2.297 17 Q HA 0.278 4.619 4.340 0.002 0.000 0.267 17 Q C -0.390 175.599 176.000 -0.019 0.000 1.006 17 Q CA 0.351 56.148 55.803 -0.010 0.000 0.896 17 Q CB 0.713 29.448 28.738 -0.004 0.000 1.186 17 Q HN 0.394 nan 8.270 nan 0.000 0.392 18 K N 2.432 122.811 120.400 -0.035 0.000 2.371 18 K HA 0.356 4.677 4.320 0.002 0.000 0.251 18 K C -0.751 175.823 176.600 -0.043 0.000 0.934 18 K CA -0.825 55.436 56.287 -0.044 0.000 0.798 18 K CB 1.493 33.953 32.500 -0.067 0.000 1.204 18 K HN 0.577 nan 8.250 nan 0.000 0.427 19 N N 2.454 121.137 118.700 -0.028 0.000 2.513 19 N HA 0.117 4.858 4.740 0.002 0.000 0.274 19 N C -0.864 174.635 175.510 -0.018 0.000 1.189 19 N CA 0.202 53.245 53.050 -0.012 0.000 0.975 19 N CB 0.970 39.456 38.487 -0.002 0.000 1.157 19 N HN 0.656 nan 8.380 nan 0.000 0.465 20 D N -1.311 119.094 120.400 0.008 0.000 2.570 20 D HA 0.144 4.785 4.640 0.002 0.000 0.244 20 D C 0.660 176.996 176.300 0.060 0.000 1.178 20 D CA -0.606 53.405 54.000 0.018 0.000 0.881 20 D CB 1.518 42.319 40.800 0.001 0.000 1.453 20 D HN 0.516 nan 8.370 nan 0.000 0.447 21 R N -0.593 119.953 120.500 0.077 0.000 2.139 21 R HA -0.171 4.170 4.340 0.002 0.000 0.243 21 R C 1.595 177.954 176.300 0.098 0.000 1.145 21 R CA 2.231 58.384 56.100 0.089 0.000 0.976 21 R CB -1.320 29.045 30.300 0.108 0.000 0.866 21 R HN 0.536 nan 8.270 nan 0.000 0.449 22 T N -3.019 111.609 114.554 0.123 0.000 3.160 22 T HA 0.193 4.544 4.350 0.002 0.000 0.257 22 T C 1.580 176.327 174.700 0.078 0.000 1.147 22 T CA 0.486 62.650 62.100 0.107 0.000 1.064 22 T CB 0.068 69.004 68.868 0.113 0.000 0.949 22 T HN 0.576 nan 8.240 nan 0.000 0.526 23 G N 0.913 109.758 108.800 0.076 0.000 2.322 23 G HA2 -0.388 3.572 3.960 0.002 0.000 0.264 23 G HA3 -0.388 3.572 3.960 0.002 0.000 0.264 23 G C 1.183 176.120 174.900 0.061 0.000 0.992 23 G CA 1.028 46.162 45.100 0.056 0.000 0.624 23 G HN 0.598 nan 8.290 nan 0.000 0.543 24 T N 0.757 115.363 114.554 0.087 0.000 2.849 24 T HA 0.301 4.652 4.350 0.002 0.000 0.270 24 T C 1.862 176.628 174.700 0.111 0.000 1.066 24 T CA 1.857 64.016 62.100 0.098 0.000 1.130 24 T CB -0.525 68.413 68.868 0.116 0.000 0.864 24 T HN 2.318 nan 8.240 nan 0.000 0.481 25 G N 1.549 110.410 108.800 0.103 0.000 2.862 25 G HA2 0.053 4.014 3.960 0.002 0.000 0.686 25 G HA3 0.053 4.014 3.960 0.002 0.000 0.686 25 G C -0.196 174.711 174.900 0.011 0.000 1.134 25 G CA -0.489 44.637 45.100 0.043 0.000 0.791 25 G HN 0.871 nan 8.290 nan 0.000 0.592 26 T N -0.145 114.357 114.554 -0.087 0.000 2.906 26 T HA 0.739 5.090 4.350 0.002 0.000 0.295 26 T C 0.086 174.733 174.700 -0.088 0.000 1.061 26 T CA -1.033 60.960 62.100 -0.179 0.000 1.000 26 T CB 2.068 70.690 68.868 -0.409 0.000 1.103 26 T HN 0.933 nan 8.240 nan 0.000 0.486 27 L N 2.409 123.603 121.223 -0.049 0.000 2.290 27 L HA 0.594 4.935 4.340 0.002 0.000 0.284 27 L C 0.211 177.086 176.870 0.009 0.000 1.078 27 L CA -0.446 54.387 54.840 -0.011 0.000 0.815 27 L CB 1.483 43.547 42.059 0.008 0.000 1.162 27 L HN 0.890 nan 8.230 nan 0.000 0.435 28 S N 5.029 120.741 115.700 0.020 0.000 2.571 28 S HA 0.663 5.134 4.470 0.002 0.000 0.284 28 S C -0.638 174.008 174.600 0.077 0.000 1.128 28 S CA -0.725 57.511 58.200 0.059 0.000 0.970 28 S CB 1.103 64.324 63.200 0.035 0.000 1.039 28 S HN 0.477 nan 8.310 nan 0.000 0.485 29 I N 1.346 121.979 120.570 0.105 0.000 2.750 29 I HA 0.779 4.950 4.170 0.002 0.000 0.308 29 I C -1.312 174.938 176.117 0.223 0.000 1.016 29 I CA -1.056 60.321 61.300 0.128 0.000 1.098 29 I CB 1.618 39.669 38.000 0.085 0.000 1.279 29 I HN 0.574 nan 8.210 nan 0.000 0.454 30 F N 3.193 123.169 119.950 0.043 0.000 2.477 30 F HA 0.747 5.275 4.527 0.001 0.000 0.335 30 F C 0.285 176.111 175.800 0.043 0.000 1.130 30 F CA -0.225 57.800 58.000 0.041 0.000 0.948 30 F CB 1.355 40.373 39.000 0.029 0.000 1.154 30 F HN 0.946 nan 8.300 nan 0.000 0.439 31 G N 5.321 113.862 108.800 -0.431 0.000 3.269 31 G HA2 0.013 3.974 3.960 0.002 0.000 0.668 31 G HA3 0.013 3.974 3.960 0.002 0.000 0.668 31 G C -1.634 173.211 174.900 -0.092 0.000 1.100 31 G CA -0.397 44.458 45.100 -0.408 0.000 0.940 31 G HN 1.157 nan 8.290 nan 0.000 0.438 32 H N 1.679 120.628 119.070 -0.203 0.000 3.046 32 H HA 0.699 5.256 4.556 0.002 0.000 0.363 32 H C -1.044 174.235 175.328 -0.082 0.000 1.203 32 H CA -0.461 55.549 56.048 -0.064 0.000 1.169 32 H CB 2.501 32.319 29.762 0.093 0.000 1.851 32 H HN 0.728 nan 8.280 nan 0.000 0.546 33 Q N 4.606 124.101 119.800 -0.509 0.000 2.359 33 Q HA 0.572 4.913 4.340 0.002 0.000 0.274 33 Q C -1.453 174.362 176.000 -0.309 0.000 1.074 33 Q CA -0.909 54.719 55.803 -0.291 0.000 0.810 33 Q CB 2.480 31.064 28.738 -0.257 0.000 1.342 33 Q HN 0.691 nan 8.270 nan 0.000 0.427 34 M N 1.070 120.624 119.600 -0.077 0.000 2.520 34 M HA 0.616 5.097 4.480 0.002 0.000 0.283 34 M C -1.682 174.469 176.300 -0.249 0.000 1.237 34 M CA -0.993 54.214 55.300 -0.155 0.000 0.885 34 M CB 2.644 35.200 32.600 -0.073 0.000 1.727 34 M HN 0.558 nan 8.290 nan 0.000 0.468 35 R N 1.654 121.917 120.500 -0.395 0.000 2.534 35 R HA 0.736 5.077 4.340 0.002 0.000 0.301 35 R C -2.235 173.769 176.300 -0.494 0.000 0.961 35 R CA -0.392 55.518 56.100 -0.317 0.000 0.871 35 R CB 1.579 31.770 30.300 -0.182 0.000 1.170 35 R HN 0.767 nan 8.270 nan 0.000 0.446 36 F N 2.747 122.715 119.950 0.029 0.000 2.427 36 F HA 0.303 4.831 4.527 0.002 0.000 0.348 36 F C 0.436 176.280 175.800 0.073 0.000 1.125 36 F CA -0.665 57.375 58.000 0.066 0.000 0.989 36 F CB 1.591 40.667 39.000 0.126 0.000 1.165 36 F HN 0.465 nan 8.300 nan 0.000 0.442 37 N N 4.635 123.436 118.700 0.168 0.000 2.402 37 N HA 0.187 4.928 4.740 0.002 0.000 0.252 37 N C 0.866 176.466 175.510 0.150 0.000 1.118 37 N CA -0.266 52.862 53.050 0.130 0.000 0.945 37 N CB 0.676 39.209 38.487 0.078 0.000 1.147 37 N HN 0.736 nan 8.380 nan 0.000 0.495 38 L N 2.566 123.879 121.223 0.151 0.000 2.362 38 L HA -0.147 4.193 4.340 0.002 0.000 0.219 38 L C 2.320 179.271 176.870 0.135 0.000 1.134 38 L CA 0.596 55.522 54.840 0.144 0.000 0.807 38 L CB -0.283 41.836 42.059 0.100 0.000 0.927 38 L HN 0.668 nan 8.230 nan 0.000 0.447 39 Q N 0.005 119.865 119.800 0.100 0.000 2.167 39 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 39 Q C 1.447 177.505 176.000 0.097 0.000 0.970 39 Q CA 1.171 57.029 55.803 0.092 0.000 0.855 39 Q CB -0.151 28.627 28.738 0.068 0.000 0.911 39 Q HN 0.564 nan 8.270 nan 0.000 0.438 40 D N 0.081 120.539 120.400 0.097 0.000 2.219 40 D HA 0.015 4.656 4.640 0.002 0.000 0.205 40 D C 0.918 177.278 176.300 0.101 0.000 0.970 40 D CA 1.146 55.200 54.000 0.090 0.000 0.851 40 D CB 0.334 41.185 40.800 0.086 0.000 0.943 40 D HN 0.285 nan 8.370 nan 0.000 0.488 41 G N -0.587 108.288 108.800 0.124 0.000 2.347 41 G HA2 0.149 4.110 3.960 0.002 0.000 0.303 41 G HA3 0.149 4.110 3.960 0.002 0.000 0.303 41 G C -1.670 173.319 174.900 0.148 0.000 1.481 41 G CA -1.098 44.082 45.100 0.134 0.000 0.914 41 G HN -0.014 nan 8.290 nan 0.000 0.638 42 F N 3.134 123.085 119.950 0.002 0.000 2.504 42 F HA 0.510 5.038 4.527 0.001 0.000 0.369 42 F C -1.282 174.460 175.800 -0.096 0.000 1.082 42 F CA -2.042 55.920 58.000 -0.064 0.000 1.216 42 F CB 1.407 40.302 39.000 -0.174 0.000 1.108 42 F HN 0.160 nan 8.300 nan 0.000 0.554 43 P HA 0.076 nan 4.420 nan 0.000 0.220 43 P C -0.894 176.017 177.300 -0.649 0.000 1.806 43 P CA -0.039 62.713 63.100 -0.580 0.000 0.976 43 P CB 0.217 31.550 31.700 -0.612 0.000 1.952 44 L N 3.763 124.731 121.223 -0.424 0.000 2.265 44 L HA 0.234 4.575 4.340 0.002 0.000 0.289 44 L C 0.248 177.008 176.870 -0.184 0.000 1.033 44 L CA -0.955 53.682 54.840 -0.339 0.000 0.814 44 L CB 1.382 43.252 42.059 -0.315 0.000 1.203 44 L HN 0.007 nan 8.230 nan 0.000 0.423 45 V N 2.447 122.234 119.914 -0.210 0.000 2.694 45 V HA 0.196 4.317 4.120 0.002 0.000 0.306 45 V C 1.072 177.242 176.094 0.126 0.000 1.054 45 V CA 0.735 62.969 62.300 -0.111 0.000 1.161 45 V CB 0.365 32.003 31.823 -0.309 0.000 0.916 45 V HN 1.005 nan 8.190 nan 0.000 0.490 46 T N -0.632 114.016 114.554 0.156 0.000 3.001 46 T HA -0.002 4.349 4.350 0.002 0.000 0.251 46 T C 1.378 176.212 174.700 0.222 0.000 1.040 46 T CA 0.588 62.808 62.100 0.200 0.000 0.985 46 T CB -0.385 68.588 68.868 0.174 0.000 1.011 46 T HN 1.040 nan 8.240 nan 0.000 0.509 47 T N 0.428 115.088 114.554 0.177 0.000 3.113 47 T HA 0.147 4.498 4.350 0.002 0.000 0.263 47 T C 0.545 175.296 174.700 0.084 0.000 1.143 47 T CA 0.167 62.335 62.100 0.114 0.000 1.090 47 T CB -0.513 68.374 68.868 0.032 0.000 0.922 47 T HN 0.815 nan 8.240 nan 0.000 0.521 48 K N -0.020 120.433 120.400 0.090 0.000 2.533 48 K HA 0.510 4.831 4.320 0.002 0.000 0.272 48 K C -1.105 175.539 176.600 0.073 0.000 0.985 48 K CA -1.321 55.012 56.287 0.077 0.000 0.876 48 K CB 1.789 34.312 32.500 0.040 0.000 1.452 48 K HN -0.050 nan 8.250 nan 0.000 0.439 49 R N 1.657 122.194 120.500 0.062 0.000 2.296 49 R HA 0.222 4.563 4.340 0.002 0.000 0.323 49 R C -1.095 175.295 176.300 0.150 0.000 1.067 49 R CA -0.352 55.799 56.100 0.086 0.000 0.946 49 R CB 0.157 30.477 30.300 0.034 0.000 0.991 49 R HN 0.670 nan 8.270 nan 0.000 0.448 50 C N 3.528 122.975 119.300 0.245 0.000 2.370 50 C HA 0.214 4.675 4.460 0.002 0.000 0.354 50 C C 0.186 175.283 174.990 0.177 0.000 1.218 50 C CA -0.686 58.421 59.018 0.148 0.000 2.154 50 C CB 0.608 28.346 27.740 -0.004 0.000 2.391 50 C HN 0.778 nan 8.230 nan 0.000 0.540 51 H N 3.384 122.477 119.070 0.038 0.000 2.982 51 H HA 0.194 4.751 4.556 0.001 0.000 0.261 51 H C 1.180 176.458 175.328 -0.083 0.000 1.603 51 H CA -0.582 55.484 56.048 0.030 0.000 1.398 51 H CB -0.228 29.601 29.762 0.113 0.000 1.693 51 H HN 0.519 nan 8.280 nan 0.000 0.535 52 L N 2.505 123.638 121.223 -0.150 0.000 2.085 52 L HA -0.323 4.018 4.340 0.002 0.000 0.218 52 L C 2.563 179.295 176.870 -0.230 0.000 1.080 52 L CA 1.772 56.461 54.840 -0.251 0.000 0.776 52 L CB -0.864 41.080 42.059 -0.192 0.000 0.891 52 L HN 0.616 nan 8.230 nan 0.000 0.437 53 R N -0.439 119.917 120.500 -0.239 0.000 2.112 53 R HA -0.204 4.137 4.340 0.002 0.000 0.242 53 R C 2.358 178.586 176.300 -0.120 0.000 1.137 53 R CA 2.253 58.277 56.100 -0.127 0.000 0.944 53 R CB -0.028 30.043 30.300 -0.382 0.000 0.857 53 R HN 0.372 nan 8.270 nan 0.000 0.435 54 S N 0.259 115.789 115.700 -0.283 0.000 2.406 54 S HA -0.064 4.407 4.470 0.002 0.000 0.228 54 S C 1.910 176.524 174.600 0.023 0.000 1.020 54 S CA 1.045 59.242 58.200 -0.004 0.000 0.965 54 S CB -0.132 63.220 63.200 0.253 0.000 0.798 54 S HN 0.284 nan 8.310 nan 0.000 0.488 55 I N 1.409 121.829 120.570 -0.250 0.000 2.179 55 I HA -0.174 3.997 4.170 0.002 0.000 0.242 55 I C 2.074 178.070 176.117 -0.202 0.000 1.088 55 I CA 1.302 62.398 61.300 -0.341 0.000 1.357 55 I CB -0.386 37.263 38.000 -0.585 0.000 1.051 55 I HN 0.240 nan 8.210 nan 0.000 0.409 56 I N -0.292 120.154 120.570 -0.207 0.000 2.233 56 I HA -0.275 3.896 4.170 0.002 0.000 0.243 56 I C 2.614 178.667 176.117 -0.107 0.000 1.093 56 I CA 1.205 62.361 61.300 -0.240 0.000 1.380 56 I CB -0.714 37.124 38.000 -0.269 0.000 1.067 56 I HN 0.283 nan 8.210 nan 0.000 0.413 57 H N 0.527 119.646 119.070 0.083 0.000 2.421 57 H HA -0.174 4.383 4.556 0.002 0.000 0.298 57 H C 2.086 177.503 175.328 0.149 0.000 1.087 57 H CA 1.467 57.607 56.048 0.155 0.000 1.330 57 H CB -0.058 29.706 29.762 0.004 0.000 1.388 57 H HN 0.460 nan 8.280 nan 0.000 0.526 58 E N 0.641 120.905 120.200 0.107 0.000 2.072 58 E HA -0.112 4.239 4.350 0.002 0.000 0.191 58 E C 2.389 178.798 176.600 -0.318 0.000 0.985 58 E CA 0.168 56.537 56.400 -0.052 0.000 0.801 58 E CB 0.054 29.732 29.700 -0.037 0.000 0.750 58 E HN 0.300 nan 8.360 nan 0.000 0.452 59 L N 0.589 121.702 121.223 -0.184 0.000 1.989 59 L HA -0.222 4.119 4.340 0.002 0.000 0.211 59 L C 2.440 179.364 176.870 0.090 0.000 1.071 59 L CA 1.029 55.847 54.840 -0.036 0.000 0.749 59 L CB -0.316 41.717 42.059 -0.044 0.000 0.890 59 L HN 0.286 nan 8.230 nan 0.000 0.431 60 L N -1.007 120.279 121.223 0.106 0.000 2.043 60 L HA -0.272 4.069 4.340 0.002 0.000 0.212 60 L C 2.141 179.084 176.870 0.122 0.000 1.075 60 L CA 1.935 56.876 54.840 0.169 0.000 0.752 60 L CB -1.356 40.841 42.059 0.230 0.000 0.891 60 L HN 0.490 nan 8.230 nan 0.000 0.432 61 W N -0.278 120.936 121.300 -0.143 0.000 2.355 61 W HA -0.254 4.406 4.660 0.000 0.000 0.309 61 W C 2.393 178.867 176.519 -0.075 0.000 1.206 61 W CA 1.270 58.465 57.345 -0.249 0.000 1.284 61 W CB -0.518 28.873 29.460 -0.116 0.000 1.145 61 W HN 0.082 nan 8.180 nan 0.000 0.502 62 F N 0.692 120.603 119.950 -0.064 0.000 2.065 62 F HA -0.245 4.282 4.527 0.001 0.000 0.298 62 F C 2.377 178.121 175.800 -0.094 0.000 1.112 62 F CA 1.607 59.393 58.000 -0.356 0.000 1.212 62 F CB -1.634 37.065 39.000 -0.501 0.000 0.975 62 F HN -0.115 nan 8.300 nan 0.000 0.476 63 L N -0.601 120.832 121.223 0.350 0.000 2.191 63 L HA -0.203 4.138 4.340 0.002 0.000 0.212 63 L C 2.331 179.418 176.870 0.362 0.000 1.103 63 L CA 0.868 55.984 54.840 0.460 0.000 0.769 63 L CB -0.608 41.717 42.059 0.443 0.000 0.908 63 L HN 0.147 nan 8.230 nan 0.000 0.438 64 Q N -0.121 119.769 119.800 0.151 0.000 2.436 64 Q HA -0.014 4.326 4.340 0.002 0.000 0.209 64 Q C 1.713 177.681 176.000 -0.053 0.000 0.965 64 Q CA 0.972 56.790 55.803 0.026 0.000 0.910 64 Q CB 0.055 28.756 28.738 -0.062 0.000 0.980 64 Q HN 0.598 nan 8.270 nan 0.000 0.491 65 G N 1.188 109.950 108.800 -0.062 0.000 2.157 65 G HA2 -0.233 3.728 3.960 0.002 0.000 0.248 65 G HA3 -0.233 3.728 3.960 0.002 0.000 0.248 65 G C -0.182 174.588 174.900 -0.217 0.000 0.979 65 G CA 0.232 45.268 45.100 -0.106 0.000 0.650 65 G HN 0.359 nan 8.290 nan 0.000 0.529 66 D N 0.728 120.927 120.400 -0.335 0.000 2.304 66 D HA 0.543 5.184 4.640 0.002 0.000 0.250 66 D C 1.582 177.481 176.300 -0.669 0.000 1.107 66 D CA 0.788 54.554 54.000 -0.389 0.000 0.885 66 D CB 0.984 41.620 40.800 -0.273 0.000 1.192 66 D HN 0.329 nan 8.370 nan 0.000 0.436 67 T N 0.063 114.430 114.554 -0.313 0.000 3.170 67 T HA 0.173 4.524 4.350 0.002 0.000 0.288 67 T C 0.375 175.135 174.700 0.100 0.000 0.992 67 T CA -0.743 61.209 62.100 -0.246 0.000 0.909 67 T CB -0.107 68.630 68.868 -0.219 0.000 1.133 67 T HN 0.247 nan 8.240 nan 0.000 0.530 68 N N 1.862 120.710 118.700 0.245 0.000 2.372 68 N HA 0.304 5.045 4.740 0.002 0.000 0.291 68 N C 1.072 176.795 175.510 0.356 0.000 1.024 68 N CA -0.624 52.574 53.050 0.247 0.000 0.873 68 N CB 1.871 40.447 38.487 0.150 0.000 1.206 68 N HN 0.420 nan 8.380 nan 0.000 0.486 69 I N 1.025 121.680 120.570 0.142 0.000 3.334 69 I HA 0.057 4.228 4.170 0.002 0.000 0.282 69 I C 1.682 177.651 176.117 -0.246 0.000 1.313 69 I CA 0.353 61.573 61.300 -0.132 0.000 1.396 69 I CB -0.154 37.668 38.000 -0.296 0.000 1.054 69 I HN 0.381 nan 8.210 nan 0.000 0.495 70 A N 1.927 124.724 122.820 -0.039 0.000 1.903 70 A HA -0.315 4.006 4.320 0.002 0.000 0.219 70 A C 2.299 179.903 177.584 0.034 0.000 1.191 70 A CA 2.257 54.309 52.037 0.024 0.000 0.638 70 A CB -1.279 17.779 19.000 0.097 0.000 0.823 70 A HN 0.706 nan 8.150 nan 0.000 0.451 71 Y N 0.525 120.818 120.300 -0.012 0.000 2.097 71 Y HA -0.221 4.329 4.550 0.001 0.000 0.282 71 Y C 2.002 177.812 175.900 -0.149 0.000 1.152 71 Y CA 2.063 60.152 58.100 -0.018 0.000 1.136 71 Y CB -0.418 38.113 38.460 0.118 0.000 0.975 71 Y HN 0.231 nan 8.280 nan 0.000 0.498 72 L N -0.843 120.173 121.223 -0.346 0.000 2.046 72 L HA -0.278 4.062 4.340 0.002 0.000 0.208 72 L C 2.516 179.209 176.870 -0.296 0.000 1.077 72 L CA 1.428 55.990 54.840 -0.463 0.000 0.747 72 L CB -0.830 40.912 42.059 -0.529 0.000 0.896 72 L HN 0.325 nan 8.230 nan 0.000 0.432 73 H N 0.337 119.276 119.070 -0.219 0.000 2.321 73 H HA -0.147 4.410 4.556 0.001 0.000 0.300 73 H C 2.154 177.356 175.328 -0.209 0.000 1.087 73 H CA 1.255 57.203 56.048 -0.168 0.000 1.319 73 H CB -0.264 29.443 29.762 -0.091 0.000 1.379 73 H HN 0.399 nan 8.280 nan 0.000 0.501 74 E N 0.154 120.290 120.200 -0.107 0.000 2.273 74 E HA -0.171 4.180 4.350 0.002 0.000 0.198 74 E C 0.788 177.212 176.600 -0.293 0.000 1.002 74 E CA 1.222 57.517 56.400 -0.175 0.000 0.828 74 E CB -0.164 29.429 29.700 -0.178 0.000 0.747 74 E HN 0.572 nan 8.360 nan 0.000 0.491 75 N N 0.238 118.663 118.700 -0.458 0.000 2.238 75 N HA 0.100 4.841 4.740 0.002 0.000 0.222 75 N C -0.641 174.624 175.510 -0.407 0.000 1.133 75 N CA -0.145 52.551 53.050 -0.590 0.000 0.854 75 N CB 0.618 38.402 38.487 -1.171 0.000 1.041 75 N HN 0.023 nan 8.380 nan 0.000 0.510 76 N N -0.092 118.472 118.700 -0.226 0.000 2.741 76 N HA -0.144 4.596 4.740 0.002 0.000 0.250 76 N C -1.137 174.338 175.510 -0.057 0.000 1.115 76 N CA 0.490 53.472 53.050 -0.113 0.000 0.724 76 N CB -1.122 37.312 38.487 -0.090 0.000 1.090 76 N HN 0.022 nan 8.380 nan 0.000 0.558 77 V N 1.474 121.334 119.914 -0.090 0.000 2.333 77 V HA 0.251 4.372 4.120 0.002 0.000 0.274 77 V C 1.474 177.589 176.094 0.035 0.000 1.028 77 V CA 0.249 62.528 62.300 -0.034 0.000 0.851 77 V CB 1.413 33.168 31.823 -0.113 0.000 1.000 77 V HN 0.376 nan 8.190 nan 0.000 0.456 78 T N 0.886 115.482 114.554 0.069 0.000 3.054 78 T HA 0.101 4.452 4.350 0.002 0.000 0.255 78 T C 1.560 176.304 174.700 0.072 0.000 1.035 78 T CA 0.430 62.594 62.100 0.106 0.000 0.941 78 T CB -0.258 68.656 68.868 0.077 0.000 1.026 78 T HN 0.606 nan 8.240 nan 0.000 0.533 79 I N -2.763 117.807 120.570 0.001 0.000 2.502 79 I HA 0.030 4.201 4.170 0.002 0.000 0.258 79 I C 1.551 177.584 176.117 -0.139 0.000 1.172 79 I CA 1.073 62.294 61.300 -0.131 0.000 1.430 79 I CB -0.580 37.229 38.000 -0.318 0.000 1.086 79 I HN 0.194 nan 8.210 nan 0.000 0.440 80 W N 1.471 122.854 121.300 0.138 0.000 3.239 80 W HA 0.159 4.819 4.660 0.001 0.000 0.348 80 W C 1.463 178.181 176.519 0.332 0.000 1.183 80 W CA -0.496 57.028 57.345 0.297 0.000 1.819 80 W CB 0.136 29.664 29.460 0.113 0.000 1.091 80 W HN 0.074 nan 8.180 nan 0.000 0.629 81 D N 0.598 121.205 120.400 0.344 0.000 2.144 81 D HA -0.182 4.459 4.640 0.002 0.000 0.199 81 D C 1.619 177.945 176.300 0.042 0.000 0.984 81 D CA 1.381 55.498 54.000 0.195 0.000 0.834 81 D CB -0.236 40.647 40.800 0.138 0.000 0.955 81 D HN 0.109 nan 8.370 nan 0.000 0.465 82 E N -0.484 119.569 120.200 -0.245 0.000 2.267 82 E HA -0.122 4.229 4.350 0.002 0.000 0.197 82 E C 1.550 177.758 176.600 -0.652 0.000 0.998 82 E CA 0.652 56.647 56.400 -0.676 0.000 0.830 82 E CB -0.160 28.698 29.700 -1.403 0.000 0.751 82 E HN 0.511 nan 8.360 nan 0.000 0.491 83 W N -0.087 121.333 121.300 0.199 0.000 3.114 83 W HA 0.449 5.110 4.660 0.002 0.000 0.279 83 W C 0.422 177.046 176.519 0.175 0.000 1.277 83 W CA -0.137 57.339 57.345 0.219 0.000 1.630 83 W CB -0.051 29.629 29.460 0.366 0.000 1.087 83 W HN -0.094 nan 8.180 nan 0.000 0.637 84 A N 2.550 125.552 122.820 0.303 0.000 2.401 84 A HA 0.224 4.545 4.320 0.002 0.000 0.259 84 A C 0.334 177.990 177.584 0.120 0.000 1.103 84 A CA -0.205 51.955 52.037 0.205 0.000 0.789 84 A CB 0.170 19.283 19.000 0.187 0.000 1.035 84 A HN 0.155 nan 8.150 nan 0.000 0.491 85 D N 1.739 122.198 120.400 0.097 0.000 2.380 85 D HA 0.083 4.724 4.640 0.002 0.000 0.254 85 D C 0.664 176.999 176.300 0.058 0.000 1.288 85 D CA -0.109 53.931 54.000 0.065 0.000 1.008 85 D CB 0.133 40.965 40.800 0.054 0.000 1.099 85 D HN 0.479 nan 8.370 nan 0.000 0.537 86 E N -0.430 119.796 120.200 0.043 0.000 2.169 86 E HA -0.247 4.104 4.350 0.002 0.000 0.202 86 E C 1.024 177.652 176.600 0.046 0.000 1.016 86 E CA 1.920 58.343 56.400 0.039 0.000 0.817 86 E CB -0.670 29.046 29.700 0.028 0.000 0.736 86 E HN 0.593 nan 8.360 nan 0.000 0.462 87 N N -0.685 118.043 118.700 0.047 0.000 2.314 87 N HA 0.198 4.939 4.740 0.002 0.000 0.200 87 N C 0.649 176.197 175.510 0.063 0.000 1.135 87 N CA 0.291 53.371 53.050 0.049 0.000 0.835 87 N CB 0.849 39.359 38.487 0.039 0.000 0.989 87 N HN 0.274 nan 8.380 nan 0.000 0.478 88 G N 0.545 109.389 108.800 0.074 0.000 2.184 88 G HA2 -0.252 3.709 3.960 0.002 0.000 0.264 88 G HA3 -0.252 3.709 3.960 0.002 0.000 0.264 88 G C -0.530 174.424 174.900 0.090 0.000 0.975 88 G CA -0.061 45.086 45.100 0.078 0.000 0.642 88 G HN 0.321 nan 8.290 nan 0.000 0.536 89 D N -0.185 120.264 120.400 0.082 0.000 2.256 89 D HA 0.509 5.150 4.640 0.002 0.000 0.250 89 D C 1.445 177.795 176.300 0.083 0.000 1.093 89 D CA -0.304 53.741 54.000 0.075 0.000 0.882 89 D CB 1.380 42.206 40.800 0.043 0.000 1.185 89 D HN 0.153 nan 8.370 nan 0.000 0.437 90 L N 1.160 122.422 121.223 0.065 0.000 2.693 90 L HA 0.251 4.592 4.340 0.002 0.000 0.235 90 L C 1.276 178.131 176.870 -0.026 0.000 1.127 90 L CA 0.029 54.896 54.840 0.045 0.000 0.914 90 L CB -0.021 42.041 42.059 0.005 0.000 1.193 90 L HN 0.633 nan 8.230 nan 0.000 0.502 91 G N 0.905 109.678 108.800 -0.045 0.000 2.698 91 G HA2 -0.184 3.777 3.960 0.002 0.000 0.225 91 G HA3 -0.184 3.777 3.960 0.002 0.000 0.225 91 G C -2.603 172.213 174.900 -0.141 0.000 1.345 91 G CA -0.844 44.208 45.100 -0.081 0.000 0.871 91 G HN -0.014 nan 8.290 nan 0.000 0.540 92 P HA 0.299 nan 4.420 nan 0.000 0.238 92 P C 1.033 178.167 177.300 -0.277 0.000 1.714 92 P CA 0.381 63.360 63.100 -0.201 0.000 0.908 92 P CB -0.399 31.185 31.700 -0.193 0.000 1.893 93 V N -2.901 116.815 119.914 -0.329 0.000 3.815 93 V HA 0.045 4.166 4.120 0.002 0.000 0.269 93 V C 1.423 177.204 176.094 -0.522 0.000 0.928 93 V CA -0.122 61.879 62.300 -0.498 0.000 0.912 93 V CB -0.897 30.606 31.823 -0.533 0.000 1.227 93 V HN 0.053 nan 8.190 nan 0.000 0.404 94 Y N 1.345 121.355 120.300 -0.484 0.000 2.029 94 Y HA -0.204 4.348 4.550 0.002 0.000 0.269 94 Y C 2.799 178.164 175.900 -0.891 0.000 1.201 94 Y CA 2.654 60.267 58.100 -0.812 0.000 1.115 94 Y CB -1.709 35.882 38.460 -1.448 0.000 0.945 94 Y HN 0.742 nan 8.280 nan 0.000 0.497 95 G N -0.600 107.866 108.800 -0.556 0.000 2.469 95 G HA2 -0.367 3.594 3.960 0.002 0.000 0.219 95 G HA3 -0.367 3.594 3.960 0.002 0.000 0.219 95 G C 1.640 176.444 174.900 -0.161 0.000 1.150 95 G CA 1.514 46.387 45.100 -0.378 0.000 0.763 95 G HN 0.370 nan 8.290 nan 0.000 0.561 96 K N 0.029 120.321 120.400 -0.179 0.000 2.062 96 K HA -0.010 4.311 4.320 0.002 0.000 0.205 96 K C 2.551 179.177 176.600 0.044 0.000 1.051 96 K CA 1.134 57.375 56.287 -0.077 0.000 0.941 96 K CB -0.210 32.214 32.500 -0.126 0.000 0.719 96 K HN 0.178 nan 8.250 nan 0.000 0.440 97 Q N -0.498 119.338 119.800 0.061 0.000 2.079 97 Q HA -0.111 4.230 4.340 0.002 0.000 0.200 97 Q C 1.930 178.219 176.000 0.482 0.000 0.974 97 Q CA 1.292 57.245 55.803 0.250 0.000 0.840 97 Q CB -0.503 28.378 28.738 0.238 0.000 0.898 97 Q HN 0.417 nan 8.270 nan 0.000 0.430 98 W N 1.299 122.693 121.300 0.156 0.000 2.338 98 W HA -0.116 4.546 4.660 0.003 0.000 0.304 98 W C 2.047 178.659 176.519 0.155 0.000 1.212 98 W CA 0.860 58.308 57.345 0.171 0.000 1.264 98 W CB -0.291 29.284 29.460 0.192 0.000 1.142 98 W HN 0.141 nan 8.180 nan 0.000 0.512 99 R N -1.298 119.415 120.500 0.354 0.000 2.254 99 R HA 0.335 4.676 4.340 0.002 0.000 0.193 99 R C 0.568 176.964 176.300 0.161 0.000 0.929 99 R CA 0.930 57.158 56.100 0.213 0.000 1.038 99 R CB -0.259 30.110 30.300 0.116 0.000 1.009 99 R HN 0.016 nan 8.270 nan 0.000 0.512 100 A N 0.199 123.138 122.820 0.198 0.000 3.339 100 A HA 0.118 4.439 4.320 0.002 0.000 0.219 100 A C -1.059 176.738 177.584 0.355 0.000 0.974 100 A CA -0.659 51.521 52.037 0.238 0.000 1.050 100 A CB -0.188 18.872 19.000 0.099 0.000 1.271 100 A HN 0.300 nan 8.150 nan 0.000 0.565 101 W N 3.652 125.025 121.300 0.123 0.000 2.489 101 W HA 0.211 4.873 4.660 0.003 0.000 0.327 101 W C -2.797 173.708 176.519 -0.023 0.000 1.436 101 W CA -1.338 56.042 57.345 0.059 0.000 1.315 101 W CB 0.620 30.102 29.460 0.036 0.000 1.373 101 W HN 0.315 nan 8.180 nan 0.000 0.557 102 P HA 0.022 nan 4.420 nan 0.000 0.276 102 P C 0.137 177.419 177.300 -0.030 0.000 1.243 102 P CA 0.298 63.242 63.100 -0.259 0.000 0.768 102 P CB 0.955 32.511 31.700 -0.240 0.000 0.856 103 T N 1.198 115.721 114.554 -0.052 0.000 2.847 103 T HA 0.355 4.706 4.350 0.002 0.000 0.279 103 T C -1.523 173.177 174.700 -0.000 0.000 0.984 103 T CA -1.778 60.359 62.100 0.062 0.000 0.988 103 T CB -0.018 68.871 68.868 0.034 0.000 1.040 103 T HN 0.098 nan 8.240 nan 0.000 0.528 104 P HA -0.001 nan 4.420 nan 0.000 0.219 104 P C 0.062 177.360 177.300 -0.004 0.000 1.146 104 P CA 1.135 64.240 63.100 0.009 0.000 0.808 104 P CB -0.202 31.512 31.700 0.023 0.000 0.779 105 D N -2.408 117.990 120.400 -0.004 0.000 3.133 105 D HA 0.412 5.053 4.640 0.002 0.000 0.288 105 D C 1.167 177.463 176.300 -0.006 0.000 1.346 105 D CA -0.275 53.724 54.000 -0.003 0.000 0.934 105 D CB -0.290 40.512 40.800 0.003 0.000 1.042 105 D HN 0.091 nan 8.370 nan 0.000 0.506 106 G N 1.168 109.958 108.800 -0.017 0.000 2.550 106 G HA2 -0.402 3.559 3.960 0.002 0.000 0.233 106 G HA3 -0.402 3.559 3.960 0.002 0.000 0.233 106 G C 0.722 175.619 174.900 -0.005 0.000 1.170 106 G CA -0.081 45.021 45.100 0.003 0.000 0.693 106 G HN 0.522 nan 8.290 nan 0.000 0.512 107 R N 0.985 121.475 120.500 -0.018 0.000 2.817 107 R HA 0.428 4.769 4.340 0.002 0.000 0.264 107 R C 0.011 176.203 176.300 -0.179 0.000 1.009 107 R CA 0.575 56.672 56.100 -0.004 0.000 1.133 107 R CB 0.094 30.398 30.300 0.007 0.000 1.013 107 R HN 0.563 nan 8.270 nan 0.000 0.453 108 H N 1.102 120.210 119.070 0.064 0.000 2.782 108 H HA 0.308 4.864 4.556 0.001 0.000 0.347 108 H C -0.540 174.839 175.328 0.087 0.000 1.038 108 H CA -0.593 55.509 56.048 0.090 0.000 1.255 108 H CB 1.413 31.211 29.762 0.061 0.000 1.623 108 H HN 0.312 nan 8.280 nan 0.000 0.525 109 I N 2.493 123.176 120.570 0.188 0.000 2.336 109 I HA 0.012 4.183 4.170 0.002 0.000 0.292 109 I C 0.242 176.444 176.117 0.142 0.000 0.991 109 I CA -0.507 60.862 61.300 0.115 0.000 1.227 109 I CB 1.299 39.307 38.000 0.013 0.000 1.366 109 I HN 0.439 nan 8.210 nan 0.000 0.466 110 D N 6.135 126.598 120.400 0.106 0.000 2.411 110 D HA 0.121 4.762 4.640 0.002 0.000 0.225 110 D C 0.763 177.117 176.300 0.089 0.000 1.156 110 D CA -0.024 54.048 54.000 0.119 0.000 0.874 110 D CB 1.017 41.877 40.800 0.099 0.000 1.034 110 D HN 0.485 nan 8.370 nan 0.000 0.502 111 Q N 2.817 122.667 119.800 0.084 0.000 2.230 111 Q HA -0.066 4.275 4.340 0.002 0.000 0.202 111 Q C 1.557 177.552 176.000 -0.008 0.000 0.963 111 Q CA 0.602 56.397 55.803 -0.013 0.000 0.866 111 Q CB 0.542 29.233 28.738 -0.080 0.000 0.931 111 Q HN 0.604 nan 8.270 nan 0.000 0.452 112 I N 0.798 121.427 120.570 0.099 0.000 2.233 112 I HA -0.177 3.994 4.170 0.002 0.000 0.243 112 I C 2.548 178.736 176.117 0.118 0.000 1.093 112 I CA 1.762 63.135 61.300 0.123 0.000 1.380 112 I CB -1.577 36.611 38.000 0.313 0.000 1.067 112 I HN 0.297 nan 8.210 nan 0.000 0.413 113 T N -2.315 112.361 114.554 0.204 0.000 2.904 113 T HA -0.084 4.267 4.350 0.002 0.000 0.267 113 T C 1.862 176.595 174.700 0.056 0.000 1.059 113 T CA 1.463 63.659 62.100 0.160 0.000 1.137 113 T CB -0.844 68.152 68.868 0.214 0.000 0.879 113 T HN 0.164 nan 8.240 nan 0.000 0.467 114 T N 2.075 116.647 114.554 0.030 0.000 2.652 114 T HA -0.095 4.256 4.350 0.002 0.000 0.267 114 T C 2.088 176.764 174.700 -0.040 0.000 1.039 114 T CA 1.403 63.495 62.100 -0.013 0.000 1.153 114 T CB -0.773 68.073 68.868 -0.036 0.000 0.863 114 T HN 0.219 nan 8.240 nan 0.000 0.428 115 V N 1.337 121.215 119.914 -0.059 0.000 2.287 115 V HA -0.160 3.961 4.120 0.002 0.000 0.248 115 V C 2.505 178.518 176.094 -0.136 0.000 1.053 115 V CA 1.587 63.829 62.300 -0.097 0.000 1.027 115 V CB -0.629 31.130 31.823 -0.106 0.000 0.646 115 V HN 0.437 nan 8.190 nan 0.000 0.447 116 L N -0.255 120.895 121.223 -0.121 0.000 2.012 116 L HA -0.241 4.100 4.340 0.002 0.000 0.210 116 L C 2.240 179.065 176.870 -0.075 0.000 1.073 116 L CA 2.279 57.049 54.840 -0.116 0.000 0.748 116 L CB -0.780 41.226 42.059 -0.088 0.000 0.891 116 L HN 0.451 nan 8.230 nan 0.000 0.431 117 N N -0.854 117.820 118.700 -0.043 0.000 2.120 117 N HA -0.223 4.518 4.740 0.002 0.000 0.188 117 N C 1.853 177.339 175.510 -0.040 0.000 1.024 117 N CA 1.014 54.045 53.050 -0.031 0.000 0.852 117 N CB -0.049 38.429 38.487 -0.015 0.000 1.003 117 N HN 0.400 nan 8.380 nan 0.000 0.424 118 Q N 0.617 120.389 119.800 -0.047 0.000 2.084 118 Q HA -0.082 4.259 4.340 0.002 0.000 0.202 118 Q C 2.055 178.023 176.000 -0.054 0.000 0.978 118 Q CA 0.980 56.755 55.803 -0.045 0.000 0.844 118 Q CB -0.106 28.608 28.738 -0.040 0.000 0.898 118 Q HN 0.425 nan 8.270 nan 0.000 0.426 119 L N 0.605 121.781 121.223 -0.079 0.000 2.191 119 L HA -0.195 4.146 4.340 0.002 0.000 0.212 119 L C 2.386 179.216 176.870 -0.067 0.000 1.103 119 L CA 0.991 55.779 54.840 -0.086 0.000 0.769 119 L CB -0.314 41.660 42.059 -0.141 0.000 0.908 119 L HN 0.149 nan 8.230 nan 0.000 0.438 120 K N 0.530 120.895 120.400 -0.059 0.000 2.005 120 K HA -0.072 4.249 4.320 0.002 0.000 0.206 120 K C 1.712 178.290 176.600 -0.036 0.000 1.044 120 K CA 1.501 57.761 56.287 -0.044 0.000 0.942 120 K CB -0.086 32.391 32.500 -0.038 0.000 0.727 120 K HN 0.110 nan 8.250 nan 0.000 0.439 121 N N 0.131 118.811 118.700 -0.033 0.000 2.415 121 N HA -0.032 4.709 4.740 0.002 0.000 0.176 121 N C -0.263 175.229 175.510 -0.029 0.000 1.042 121 N CA 0.774 53.808 53.050 -0.028 0.000 0.902 121 N CB 0.389 38.862 38.487 -0.023 0.000 0.986 121 N HN 0.276 nan 8.380 nan 0.000 0.447 122 D N -0.577 119.802 120.400 -0.034 0.000 3.078 122 D HA 0.144 4.785 4.640 0.002 0.000 0.363 122 D C -1.928 174.348 176.300 -0.040 0.000 1.391 122 D CA -1.239 52.741 54.000 -0.033 0.000 0.754 122 D CB 0.650 41.434 40.800 -0.027 0.000 1.238 122 D HN -0.001 nan 8.370 nan 0.000 0.500 123 P HA -0.050 nan 4.420 nan 0.000 0.228 123 P C 0.352 177.599 177.300 -0.088 0.000 1.151 123 P CA 0.718 63.779 63.100 -0.064 0.000 0.770 123 P CB 0.512 32.170 31.700 -0.070 0.000 0.786 124 D N -0.625 119.726 120.400 -0.081 0.000 2.328 124 D HA 0.025 4.666 4.640 0.002 0.000 0.221 124 D C 0.726 177.001 176.300 -0.043 0.000 1.072 124 D CA 0.251 54.196 54.000 -0.091 0.000 0.850 124 D CB -0.187 40.568 40.800 -0.074 0.000 0.922 124 D HN 0.100 nan 8.370 nan 0.000 0.516 125 S N 0.106 115.792 115.700 -0.024 0.000 2.568 125 S HA 0.076 4.547 4.470 0.002 0.000 0.282 125 S C 1.180 175.798 174.600 0.031 0.000 1.338 125 S CA -0.201 57.999 58.200 -0.000 0.000 1.045 125 S CB 0.801 63.999 63.200 -0.004 0.000 0.873 125 S HN 0.078 nan 8.310 nan 0.000 0.516 126 R N 2.241 122.765 120.500 0.041 0.000 2.334 126 R HA 0.227 4.568 4.340 0.002 0.000 0.216 126 R C 1.178 177.510 176.300 0.053 0.000 0.905 126 R CA 0.192 56.334 56.100 0.069 0.000 1.064 126 R CB 0.170 30.506 30.300 0.061 0.000 1.046 126 R HN 0.535 nan 8.270 nan 0.000 0.508 127 R N 0.572 121.089 120.500 0.027 0.000 2.507 127 R HA 0.255 4.596 4.340 0.002 0.000 0.298 127 R C -0.192 176.097 176.300 -0.019 0.000 0.999 127 R CA -0.060 56.040 56.100 0.001 0.000 1.082 127 R CB 0.464 30.755 30.300 -0.015 0.000 1.246 127 R HN 0.084 nan 8.270 nan 0.000 0.553 128 I N 1.992 122.572 120.570 0.018 0.000 2.227 128 I HA 0.175 4.346 4.170 0.002 0.000 0.297 128 I C -0.246 175.877 176.117 0.009 0.000 1.173 128 I CA 0.308 61.630 61.300 0.037 0.000 1.356 128 I CB -0.002 38.073 38.000 0.124 0.000 1.485 128 I HN -0.017 nan 8.210 nan 0.000 0.604 129 I N 4.716 125.196 120.570 -0.149 0.000 2.608 129 I HA 0.433 4.604 4.170 0.002 0.000 0.295 129 I C -0.574 175.208 176.117 -0.557 0.000 1.049 129 I CA -0.897 60.165 61.300 -0.396 0.000 1.063 129 I CB 2.744 40.476 38.000 -0.448 0.000 1.248 129 I HN -0.015 nan 8.210 nan 0.000 0.424 130 V N 4.155 123.514 119.914 -0.924 0.000 2.448 130 V HA 0.408 4.529 4.120 0.002 0.000 0.295 130 V C -0.205 175.385 176.094 -0.841 0.000 1.025 130 V CA -0.482 61.239 62.300 -0.965 0.000 0.859 130 V CB 1.754 32.680 31.823 -1.496 0.000 0.988 130 V HN 0.732 nan 8.190 nan 0.000 0.431 131 S N 3.045 118.516 115.700 -0.382 0.000 2.449 131 S HA 0.672 5.143 4.470 0.002 0.000 0.310 131 S C 0.768 175.643 174.600 0.459 0.000 1.096 131 S CA 0.160 58.396 58.200 0.059 0.000 1.095 131 S CB 1.701 65.034 63.200 0.220 0.000 1.007 131 S HN 0.958 nan 8.310 nan 0.000 0.474 132 A N 4.799 127.968 122.820 0.582 0.000 2.238 132 A HA 0.202 4.523 4.320 0.002 0.000 0.210 132 A C 0.708 178.532 177.584 0.400 0.000 1.179 132 A CA -0.352 52.010 52.037 0.542 0.000 0.827 132 A CB -0.048 19.279 19.000 0.545 0.000 0.856 132 A HN 0.875 nan 8.150 nan 0.000 0.488 133 W N 2.197 123.718 121.300 0.369 0.000 1.836 133 W HA 0.198 4.860 4.660 0.003 0.000 0.449 133 W C -0.320 176.322 176.519 0.206 0.000 0.787 133 W CA -0.491 57.002 57.345 0.246 0.000 1.729 133 W CB -0.521 29.099 29.460 0.268 0.000 1.802 133 W HN 0.388 nan 8.180 nan 0.000 0.257 134 N N 2.555 121.060 118.700 -0.325 0.000 2.482 134 N HA 0.057 4.798 4.740 0.002 0.000 0.242 134 N C 1.093 176.302 175.510 -0.503 0.000 1.100 134 N CA -0.299 52.366 53.050 -0.640 0.000 0.946 134 N CB 0.912 38.738 38.487 -1.101 0.000 1.227 134 N HN 0.034 nan 8.380 nan 0.000 0.508 135 V N 3.277 123.033 119.914 -0.264 0.000 2.324 135 V HA -0.250 3.871 4.120 0.002 0.000 0.250 135 V C 2.370 178.351 176.094 -0.188 0.000 1.060 135 V CA 2.317 64.504 62.300 -0.187 0.000 1.042 135 V CB -0.864 30.991 31.823 0.054 0.000 0.650 135 V HN 0.857 nan 8.190 nan 0.000 0.450 136 G N -0.997 107.696 108.800 -0.178 0.000 2.462 136 G HA2 -0.211 3.750 3.960 0.002 0.000 0.220 136 G HA3 -0.211 3.750 3.960 0.002 0.000 0.220 136 G C 1.378 176.150 174.900 -0.214 0.000 1.121 136 G CA 0.850 45.850 45.100 -0.167 0.000 0.758 136 G HN 0.616 nan 8.290 nan 0.000 0.559 137 E N -0.659 119.357 120.200 -0.306 0.000 2.489 137 E HA 0.157 4.508 4.350 0.002 0.000 0.204 137 E C 1.917 178.349 176.600 -0.281 0.000 1.006 137 E CA -0.554 55.676 56.400 -0.283 0.000 0.936 137 E CB 0.218 29.721 29.700 -0.328 0.000 1.002 137 E HN 0.154 nan 8.360 nan 0.000 0.488 138 L N 2.506 123.527 121.223 -0.337 0.000 2.103 138 L HA -0.246 4.095 4.340 0.002 0.000 0.215 138 L C 1.917 178.665 176.870 -0.204 0.000 1.080 138 L CA 2.112 56.747 54.840 -0.341 0.000 0.764 138 L CB -0.612 41.207 42.059 -0.400 0.000 0.890 138 L HN 0.267 nan 8.230 nan 0.000 0.435 139 D N -1.712 118.600 120.400 -0.147 0.000 2.363 139 D HA -0.137 4.504 4.640 0.002 0.000 0.226 139 D C 1.450 177.704 176.300 -0.077 0.000 1.020 139 D CA 0.674 54.621 54.000 -0.088 0.000 0.892 139 D CB -0.249 40.513 40.800 -0.062 0.000 0.900 139 D HN 0.330 nan 8.370 nan 0.000 0.531 140 K N -0.543 119.794 120.400 -0.106 0.000 2.374 140 K HA 0.223 4.544 4.320 0.002 0.000 0.196 140 K C 0.616 177.161 176.600 -0.092 0.000 1.023 140 K CA -0.103 56.131 56.287 -0.088 0.000 1.103 140 K CB 0.472 32.911 32.500 -0.102 0.000 0.848 140 K HN 0.196 nan 8.250 nan 0.000 0.528 141 M N 0.436 119.966 119.600 -0.117 0.000 2.216 141 M HA 0.193 4.674 4.480 0.002 0.000 0.356 141 M C 1.254 177.530 176.300 -0.039 0.000 1.205 141 M CA -0.269 54.959 55.300 -0.120 0.000 1.122 141 M CB 1.480 33.960 32.600 -0.200 0.000 1.571 141 M HN 0.034 nan 8.290 nan 0.000 0.464 142 A N 3.248 126.073 122.820 0.008 0.000 1.948 142 A HA -0.020 4.301 4.320 0.002 0.000 0.220 142 A C 0.538 178.227 177.584 0.175 0.000 1.177 142 A CA 1.578 53.690 52.037 0.125 0.000 0.636 142 A CB -0.018 19.105 19.000 0.205 0.000 0.815 142 A HN 0.645 nan 8.150 nan 0.000 0.449 143 L N -2.716 118.560 121.223 0.088 0.000 2.513 143 L HA 0.651 4.992 4.340 0.002 0.000 0.261 143 L C -0.144 176.722 176.870 -0.007 0.000 0.945 143 L CA -0.146 54.746 54.840 0.087 0.000 0.848 143 L CB 1.478 43.594 42.059 0.094 0.000 1.334 143 L HN 0.240 nan 8.230 nan 0.000 0.407 144 A N 4.918 127.753 122.820 0.025 0.000 2.498 144 A HA 0.546 4.867 4.320 0.002 0.000 0.239 144 A C -2.320 175.309 177.584 0.075 0.000 1.068 144 A CA -0.769 51.254 52.037 -0.022 0.000 0.766 144 A CB -0.782 18.290 19.000 0.120 0.000 1.003 144 A HN 0.582 nan 8.150 nan 0.000 0.497 145 P HA 0.095 nan 4.420 nan 0.000 0.262 145 P C 0.237 177.814 177.300 0.460 0.000 1.199 145 P CA -0.131 63.035 63.100 0.110 0.000 0.763 145 P CB 0.387 32.148 31.700 0.101 0.000 0.790 146 C N 1.851 121.455 119.300 0.506 0.000 2.522 146 C HA -0.028 4.433 4.460 0.002 0.000 0.280 146 C C 1.193 176.472 174.990 0.483 0.000 1.303 146 C CA 0.450 59.750 59.018 0.470 0.000 1.709 146 C CB -1.683 26.330 27.740 0.454 0.000 2.071 146 C HN 0.677 nan 8.230 nan 0.000 0.492 147 H N -0.654 118.725 119.070 0.515 0.000 2.908 147 H HA 0.619 5.176 4.556 0.002 0.000 0.269 147 H C 0.563 176.267 175.328 0.626 0.000 1.303 147 H CA 0.178 56.481 56.048 0.424 0.000 1.341 147 H CB 0.376 30.345 29.762 0.345 0.000 1.519 147 H HN 0.197 nan 8.280 nan 0.000 0.505 148 A N 3.526 126.703 122.820 0.596 0.000 2.030 148 A HA 0.184 4.505 4.320 0.002 0.000 0.215 148 A C -0.005 178.009 177.584 0.716 0.000 1.164 148 A CA 0.319 52.752 52.037 0.661 0.000 0.697 148 A CB 0.104 19.444 19.000 0.567 0.000 0.827 148 A HN 0.619 nan 8.150 nan 0.000 0.457 149 F N -0.285 119.936 119.950 0.451 0.000 2.622 149 F HA 0.512 5.040 4.527 0.001 0.000 0.318 149 F C -1.756 174.251 175.800 0.344 0.000 1.135 149 F CA -1.697 56.486 58.000 0.305 0.000 1.015 149 F CB 1.326 40.419 39.000 0.155 0.000 1.275 149 F HN 0.183 nan 8.300 nan 0.000 0.457 150 F N 2.778 122.615 119.950 -0.188 0.000 2.645 150 F HA 0.704 5.232 4.527 0.001 0.000 0.310 150 F C -1.636 173.954 175.800 -0.350 0.000 1.102 150 F CA -0.947 56.946 58.000 -0.179 0.000 0.952 150 F CB 1.788 40.701 39.000 -0.145 0.000 1.326 150 F HN 0.579 nan 8.300 nan 0.000 0.456 151 Q N 1.852 121.594 119.800 -0.097 0.000 2.323 151 Q HA 0.583 4.924 4.340 0.002 0.000 0.271 151 Q C -2.168 173.729 176.000 -0.171 0.000 1.048 151 Q CA -0.619 55.099 55.803 -0.142 0.000 0.792 151 Q CB 2.081 30.818 28.738 -0.002 0.000 1.280 151 Q HN 0.692 nan 8.270 nan 0.000 0.441 152 F N 2.262 122.285 119.950 0.122 0.000 2.399 152 F HA 0.543 5.071 4.527 0.001 0.000 0.328 152 F C -0.551 175.368 175.800 0.199 0.000 1.084 152 F CA -0.424 57.673 58.000 0.161 0.000 1.053 152 F CB 1.163 40.230 39.000 0.111 0.000 1.209 152 F HN 0.513 nan 8.300 nan 0.000 0.502 153 Y N 0.783 121.227 120.300 0.241 0.000 2.513 153 Y HA 0.678 5.228 4.550 0.001 0.000 0.340 153 Y C -1.905 174.067 175.900 0.120 0.000 1.055 153 Y CA -1.057 57.124 58.100 0.135 0.000 1.020 153 Y CB 1.582 40.094 38.460 0.087 0.000 1.301 153 Y HN 0.343 nan 8.280 nan 0.000 0.453 154 V N 5.841 125.557 119.914 -0.331 0.000 2.604 154 V HA 0.869 4.990 4.120 0.002 0.000 0.305 154 V C -0.066 175.755 176.094 -0.455 0.000 1.043 154 V CA 0.266 62.425 62.300 -0.235 0.000 0.888 154 V CB 0.814 32.553 31.823 -0.140 0.000 0.995 154 V HN 1.034 nan 8.190 nan 0.000 0.429 155 A N 2.583 125.301 122.820 -0.170 0.000 1.936 155 A HA 0.384 4.705 4.320 0.002 0.000 0.197 155 A C 0.446 178.009 177.584 -0.036 0.000 2.189 155 A CA -0.039 51.933 52.037 -0.108 0.000 1.491 155 A CB 0.261 19.317 19.000 0.093 0.000 1.021 155 A HN 0.657 nan 8.150 nan 0.000 0.537 156 D N 0.916 121.324 120.400 0.013 0.000 2.943 156 D HA 0.393 5.034 4.640 0.002 0.000 0.249 156 D C 0.698 177.002 176.300 0.007 0.000 1.231 156 D CA 0.821 54.826 54.000 0.009 0.000 0.979 156 D CB 0.011 40.826 40.800 0.025 0.000 1.053 156 D HN 0.901 nan 8.370 nan 0.000 0.504 157 G N 1.824 110.620 108.800 -0.008 0.000 2.155 157 G HA2 -0.323 3.638 3.960 0.002 0.000 0.257 157 G HA3 -0.323 3.638 3.960 0.002 0.000 0.257 157 G C 0.278 175.181 174.900 0.005 0.000 0.983 157 G CA 0.184 45.280 45.100 -0.006 0.000 0.676 157 G HN 0.366 nan 8.290 nan 0.000 0.528 158 K N -0.538 119.873 120.400 0.019 0.000 2.221 158 K HA 0.677 4.998 4.320 0.002 0.000 0.258 158 K C -0.505 176.135 176.600 0.067 0.000 0.944 158 K CA -1.085 55.227 56.287 0.042 0.000 0.823 158 K CB 2.271 34.807 32.500 0.061 0.000 1.113 158 K HN 0.075 nan 8.250 nan 0.000 0.431 159 L N 2.025 123.294 121.223 0.076 0.000 2.265 159 L HA 0.321 4.662 4.340 0.002 0.000 0.288 159 L C -0.794 176.201 176.870 0.207 0.000 1.058 159 L CA 0.534 55.456 54.840 0.136 0.000 0.809 159 L CB 1.077 43.200 42.059 0.106 0.000 1.179 159 L HN 0.557 nan 8.230 nan 0.000 0.429 160 S N 3.278 119.151 115.700 0.289 0.000 2.648 160 S HA 0.736 5.207 4.470 0.002 0.000 0.305 160 S C -1.317 173.478 174.600 0.325 0.000 1.094 160 S CA -0.609 57.764 58.200 0.289 0.000 0.983 160 S CB 1.737 65.092 63.200 0.259 0.000 1.101 160 S HN 0.810 nan 8.310 nan 0.000 0.514 161 C N 1.755 121.200 119.300 0.242 0.000 2.811 161 C HA 0.631 5.092 4.460 0.002 0.000 0.352 161 C C -1.359 173.680 174.990 0.082 0.000 1.098 161 C CA -0.331 58.754 59.018 0.111 0.000 1.295 161 C CB 1.031 28.847 27.740 0.127 0.000 1.758 161 C HN 0.971 nan 8.230 nan 0.000 0.488 162 Q N 3.741 123.525 119.800 -0.026 0.000 2.333 162 Q HA 0.715 5.056 4.340 0.002 0.000 0.267 162 Q C -1.590 174.380 176.000 -0.051 0.000 1.012 162 Q CA -0.634 55.107 55.803 -0.102 0.000 0.824 162 Q CB 1.789 30.472 28.738 -0.092 0.000 1.290 162 Q HN 0.794 nan 8.270 nan 0.000 0.449 163 L N 4.263 125.389 121.223 -0.163 0.000 2.307 163 L HA 0.439 4.780 4.340 0.002 0.000 0.284 163 L C -1.821 174.939 176.870 -0.184 0.000 1.023 163 L CA -0.453 54.312 54.840 -0.124 0.000 0.810 163 L CB 1.228 43.118 42.059 -0.280 0.000 1.231 163 L HN 0.688 nan 8.230 nan 0.000 0.423 164 Y N 4.156 124.396 120.300 -0.099 0.000 2.404 164 Y HA 0.410 4.961 4.550 0.001 0.000 0.344 164 Y C -0.253 175.582 175.900 -0.109 0.000 0.970 164 Y CA -0.041 57.953 58.100 -0.178 0.000 1.180 164 Y CB 0.840 39.248 38.460 -0.086 0.000 1.138 164 Y HN 0.706 nan 8.280 nan 0.000 0.510 165 Q N 6.040 125.443 119.800 -0.663 0.000 2.372 165 Q HA 0.249 4.590 4.340 0.002 0.000 0.259 165 Q C 0.762 176.503 176.000 -0.432 0.000 0.993 165 Q CA -0.677 54.947 55.803 -0.299 0.000 0.854 165 Q CB 0.877 29.536 28.738 -0.133 0.000 1.231 165 Q HN 0.943 nan 8.270 nan 0.000 0.462 166 R N 1.290 121.748 120.500 -0.071 0.000 2.115 166 R HA 0.109 4.450 4.340 0.002 0.000 0.226 166 R C 0.413 176.773 176.300 0.100 0.000 1.100 166 R CA 0.634 56.745 56.100 0.018 0.000 0.980 166 R CB 0.280 30.660 30.300 0.134 0.000 0.875 166 R HN 0.270 nan 8.270 nan 0.000 0.445 167 S N -0.735 115.070 115.700 0.175 0.000 2.571 167 S HA 0.504 4.975 4.470 0.002 0.000 0.284 167 S C -1.684 173.060 174.600 0.241 0.000 1.128 167 S CA -0.813 57.549 58.200 0.270 0.000 0.970 167 S CB 1.829 65.235 63.200 0.343 0.000 1.039 167 S HN 0.360 nan 8.310 nan 0.000 0.485 168 C N 4.850 124.213 119.300 0.105 0.000 2.432 168 C HA 0.530 4.991 4.460 0.002 0.000 0.334 168 C C -0.886 173.842 174.990 -0.437 0.000 1.155 168 C CA -0.693 58.330 59.018 0.008 0.000 1.335 168 C CB 0.542 28.435 27.740 0.254 0.000 1.964 168 C HN 0.950 nan 8.230 nan 0.000 0.444 169 D N 4.461 124.771 120.400 -0.151 0.000 2.374 169 D HA 0.122 4.763 4.640 0.002 0.000 0.240 169 D C 1.154 177.501 176.300 0.079 0.000 1.229 169 D CA 0.178 54.176 54.000 -0.002 0.000 0.895 169 D CB 1.336 42.349 40.800 0.355 0.000 1.046 169 D HN 0.485 nan 8.370 nan 0.000 0.498 170 V N 4.646 124.577 119.914 0.028 0.000 2.407 170 V HA -0.220 3.901 4.120 0.002 0.000 0.248 170 V C 1.969 178.173 176.094 0.182 0.000 1.055 170 V CA 1.322 63.656 62.300 0.057 0.000 1.049 170 V CB -0.693 31.111 31.823 -0.031 0.000 0.662 170 V HN 0.538 nan 8.190 nan 0.000 0.455 171 F N -0.642 119.405 119.950 0.162 0.000 2.149 171 F HA -0.019 4.509 4.527 0.001 0.000 0.294 171 F C 1.938 177.808 175.800 0.117 0.000 1.095 171 F CA 1.522 59.613 58.000 0.151 0.000 1.276 171 F CB 0.089 39.142 39.000 0.088 0.000 1.023 171 F HN 0.051 nan 8.300 nan 0.000 0.480 172 L N -0.636 120.742 121.223 0.259 0.000 2.286 172 L HA 0.324 4.665 4.340 0.002 0.000 0.203 172 L C 2.355 179.250 176.870 0.042 0.000 1.068 172 L CA 1.708 56.628 54.840 0.134 0.000 0.811 172 L CB -1.009 41.192 42.059 0.237 0.000 0.989 172 L HN 0.162 nan 8.230 nan 0.000 0.467 173 G N -1.168 107.681 108.800 0.082 0.000 2.441 173 G HA2 -0.129 3.832 3.960 0.002 0.000 0.212 173 G HA3 -0.129 3.832 3.960 0.002 0.000 0.212 173 G C 1.463 176.417 174.900 0.090 0.000 1.164 173 G CA 0.528 45.662 45.100 0.057 0.000 0.811 173 G HN 0.248 nan 8.290 nan 0.000 0.535 174 L N 1.819 123.073 121.223 0.051 0.000 2.042 174 L HA 0.041 4.382 4.340 0.002 0.000 0.210 174 L C -0.022 176.753 176.870 -0.158 0.000 1.076 174 L CA 1.833 56.644 54.840 -0.049 0.000 0.749 174 L CB -1.002 40.999 42.059 -0.096 0.000 0.893 174 L HN 0.088 nan 8.230 nan 0.000 0.432 175 P HA -0.204 nan 4.420 nan 0.000 0.216 175 P C 1.549 178.735 177.300 -0.190 0.000 1.150 175 P CA 1.580 64.473 63.100 -0.345 0.000 0.843 175 P CB -0.126 31.368 31.700 -0.343 0.000 0.787 176 F N -0.084 119.752 119.950 -0.190 0.000 2.084 176 F HA -0.126 4.402 4.527 0.002 0.000 0.296 176 F C 2.025 177.758 175.800 -0.112 0.000 1.111 176 F CA 1.706 59.629 58.000 -0.128 0.000 1.224 176 F CB -1.167 37.789 39.000 -0.073 0.000 0.991 176 F HN -0.109 nan 8.300 nan 0.000 0.471 177 N N 0.190 118.969 118.700 0.131 0.000 2.166 177 N HA -0.188 4.553 4.740 0.002 0.000 0.186 177 N C 1.870 177.406 175.510 0.044 0.000 1.019 177 N CA 1.479 54.594 53.050 0.109 0.000 0.856 177 N CB -0.303 38.293 38.487 0.181 0.000 0.993 177 N HN 0.419 nan 8.380 nan 0.000 0.426 178 I N -1.248 119.246 120.570 -0.126 0.000 2.500 178 I HA 0.118 4.288 4.170 0.002 0.000 0.252 178 I C 2.049 177.875 176.117 -0.485 0.000 1.142 178 I CA 0.727 61.872 61.300 -0.259 0.000 1.451 178 I CB -0.069 37.664 38.000 -0.444 0.000 1.093 178 I HN -0.049 nan 8.210 nan 0.000 0.430 179 A N 0.419 122.969 122.820 -0.449 0.000 1.969 179 A HA -0.159 4.162 4.320 0.002 0.000 0.218 179 A C 2.491 179.921 177.584 -0.258 0.000 1.169 179 A CA 1.788 53.554 52.037 -0.452 0.000 0.635 179 A CB -1.068 17.735 19.000 -0.328 0.000 0.810 179 A HN 0.563 nan 8.150 nan 0.000 0.445 180 S N -1.660 113.890 115.700 -0.249 0.000 2.356 180 S HA -0.174 4.297 4.470 0.002 0.000 0.223 180 S C 1.907 176.283 174.600 -0.374 0.000 1.032 180 S CA 1.601 59.655 58.200 -0.243 0.000 1.005 180 S CB -0.512 62.593 63.200 -0.158 0.000 0.867 180 S HN 0.606 nan 8.310 nan 0.000 0.449 181 Y N 1.490 121.540 120.300 -0.416 0.000 2.263 181 Y HA 0.139 4.689 4.550 0.001 0.000 0.292 181 Y C 2.720 178.249 175.900 -0.617 0.000 1.130 181 Y CA 0.874 58.617 58.100 -0.594 0.000 1.179 181 Y CB -0.676 37.218 38.460 -0.943 0.000 0.998 181 Y HN 0.379 nan 8.280 nan 0.000 0.532 182 A N -0.383 122.095 122.820 -0.570 0.000 1.933 182 A HA -0.191 4.130 4.320 0.002 0.000 0.218 182 A C 2.128 179.789 177.584 0.129 0.000 1.175 182 A CA 1.542 53.401 52.037 -0.296 0.000 0.628 182 A CB -0.985 17.688 19.000 -0.545 0.000 0.814 182 A HN 0.409 nan 8.150 nan 0.000 0.444 183 L N -0.892 120.387 121.223 0.094 0.000 2.046 183 L HA -0.113 4.228 4.340 0.002 0.000 0.208 183 L C 2.281 179.122 176.870 -0.049 0.000 1.077 183 L CA 1.903 56.753 54.840 0.016 0.000 0.747 183 L CB -0.646 41.289 42.059 -0.207 0.000 0.896 183 L HN 0.388 nan 8.230 nan 0.000 0.432 184 L N -1.482 119.677 121.223 -0.106 0.000 2.083 184 L HA -0.142 4.199 4.340 0.002 0.000 0.209 184 L C 2.335 179.242 176.870 0.062 0.000 1.083 184 L CA 1.548 56.354 54.840 -0.056 0.000 0.752 184 L CB -0.508 41.483 42.059 -0.113 0.000 0.899 184 L HN 0.088 nan 8.230 nan 0.000 0.433 185 V N -0.780 119.202 119.914 0.113 0.000 2.427 185 V HA -0.311 3.810 4.120 0.002 0.000 0.248 185 V C 2.381 178.525 176.094 0.083 0.000 1.051 185 V CA 1.980 64.385 62.300 0.176 0.000 1.048 185 V CB -0.914 31.010 31.823 0.168 0.000 0.666 185 V HN 0.550 nan 8.190 nan 0.000 0.456 186 H N -0.855 118.244 119.070 0.050 0.000 2.389 186 H HA -0.078 4.478 4.556 0.001 0.000 0.299 186 H C 2.267 177.595 175.328 -0.001 0.000 1.081 186 H CA 1.883 57.957 56.048 0.042 0.000 1.345 186 H CB -0.269 29.525 29.762 0.055 0.000 1.393 186 H HN 0.313 nan 8.280 nan 0.000 0.520 187 M N -0.827 118.800 119.600 0.046 0.000 2.132 187 M HA -0.168 4.313 4.480 0.002 0.000 0.263 187 M C 1.914 178.193 176.300 -0.035 0.000 1.065 187 M CA 1.290 56.512 55.300 -0.129 0.000 1.122 187 M CB -0.009 32.373 32.600 -0.364 0.000 1.365 187 M HN 0.253 nan 8.290 nan 0.000 0.411 188 M N -0.125 119.447 119.600 -0.047 0.000 2.099 188 M HA -0.106 4.375 4.480 0.002 0.000 0.262 188 M C 2.536 178.796 176.300 -0.067 0.000 1.067 188 M CA 1.772 57.012 55.300 -0.100 0.000 1.124 188 M CB -1.221 31.247 32.600 -0.219 0.000 1.353 188 M HN 0.358 nan 8.290 nan 0.000 0.410 189 A N -0.252 122.551 122.820 -0.029 0.000 1.902 189 A HA -0.234 4.087 4.320 0.002 0.000 0.217 189 A C 2.122 179.710 177.584 0.008 0.000 1.181 189 A CA 1.878 53.905 52.037 -0.017 0.000 0.623 189 A CB -0.902 18.086 19.000 -0.021 0.000 0.818 189 A HN 0.601 nan 8.150 nan 0.000 0.443 190 Q N -1.171 118.656 119.800 0.046 0.000 2.096 190 Q HA -0.234 4.107 4.340 0.002 0.000 0.204 190 Q C 2.200 178.233 176.000 0.056 0.000 0.982 190 Q CA 1.622 57.469 55.803 0.072 0.000 0.850 190 Q CB -0.103 28.720 28.738 0.142 0.000 0.901 190 Q HN 0.639 nan 8.270 nan 0.000 0.422 191 Q N -0.805 119.028 119.800 0.056 0.000 2.119 191 Q HA -0.093 4.248 4.340 0.002 0.000 0.201 191 Q C 1.769 177.760 176.000 -0.016 0.000 0.972 191 Q CA 0.975 56.791 55.803 0.021 0.000 0.847 191 Q CB -0.050 28.695 28.738 0.012 0.000 0.903 191 Q HN 0.440 nan 8.270 nan 0.000 0.433 192 C N 1.374 120.656 119.300 -0.030 0.000 2.693 192 C HA 0.103 4.564 4.460 0.002 0.000 0.286 192 C C 0.063 175.038 174.990 -0.026 0.000 1.277 192 C CA -0.685 58.310 59.018 -0.040 0.000 1.705 192 C CB -0.911 26.791 27.740 -0.064 0.000 1.879 192 C HN 0.469 nan 8.230 nan 0.000 0.607 193 D N 0.826 121.218 120.400 -0.013 0.000 2.751 193 D HA -0.165 4.476 4.640 0.002 0.000 0.233 193 D C -0.155 176.140 176.300 -0.009 0.000 1.149 193 D CA 0.852 54.847 54.000 -0.008 0.000 0.682 193 D CB -1.049 39.744 40.800 -0.011 0.000 1.068 193 D HN 0.488 nan 8.370 nan 0.000 0.429 194 L N -0.012 121.205 121.223 -0.010 0.000 2.334 194 L HA 0.343 4.684 4.340 0.002 0.000 0.270 194 L C 1.137 178.006 176.870 -0.002 0.000 1.018 194 L CA -0.857 53.978 54.840 -0.008 0.000 0.811 194 L CB 1.277 43.328 42.059 -0.013 0.000 1.271 194 L HN -0.223 nan 8.230 nan 0.000 0.443 195 E N 0.709 120.911 120.200 0.003 0.000 2.314 195 E HA 0.299 4.650 4.350 0.002 0.000 0.262 195 E C -0.757 175.837 176.600 -0.010 0.000 1.093 195 E CA -0.532 55.869 56.400 0.002 0.000 0.908 195 E CB 1.896 31.603 29.700 0.012 0.000 1.091 195 E HN 0.320 nan 8.360 nan 0.000 0.425 196 V N -0.812 119.077 119.914 -0.043 0.000 2.583 196 V HA 0.628 4.749 4.120 0.002 0.000 0.287 196 V C 0.678 176.778 176.094 0.009 0.000 1.051 196 V CA 0.013 62.273 62.300 -0.067 0.000 1.010 196 V CB 0.869 32.540 31.823 -0.252 0.000 0.988 196 V HN 0.685 nan 8.190 nan 0.000 0.478 197 G N 3.052 111.887 108.800 0.057 0.000 3.434 197 G HA2 0.327 4.288 3.960 0.002 0.000 0.192 197 G HA3 0.327 4.288 3.960 0.002 0.000 0.192 197 G C -0.537 174.433 174.900 0.117 0.000 1.704 197 G CA -0.345 44.811 45.100 0.093 0.000 0.936 197 G HN 0.703 nan 8.290 nan 0.000 0.623 198 D N -0.017 120.469 120.400 0.145 0.000 2.168 198 D HA 0.395 5.036 4.640 0.002 0.000 0.246 198 D C -1.400 175.053 176.300 0.254 0.000 1.050 198 D CA -0.241 53.858 54.000 0.165 0.000 0.857 198 D CB 2.238 43.095 40.800 0.095 0.000 1.169 198 D HN 0.020 nan 8.370 nan 0.000 0.453 199 F N 2.778 122.817 119.950 0.148 0.000 2.361 199 F HA 0.279 4.807 4.527 0.001 0.000 0.364 199 F C -0.769 175.167 175.800 0.227 0.000 1.120 199 F CA -0.948 57.152 58.000 0.167 0.000 1.102 199 F CB 0.731 39.826 39.000 0.159 0.000 1.183 199 F HN -0.035 nan 8.300 nan 0.000 0.476 200 V N 7.201 126.879 119.914 -0.393 0.000 2.348 200 V HA 0.050 4.171 4.120 0.002 0.000 0.270 200 V C -0.646 175.043 176.094 -0.674 0.000 1.037 200 V CA -0.703 61.352 62.300 -0.408 0.000 0.872 200 V CB 0.444 32.128 31.823 -0.231 0.000 1.002 200 V HN 0.815 nan 8.190 nan 0.000 0.464 201 W N 4.956 125.865 121.300 -0.652 0.000 2.331 201 W HA 0.567 5.227 4.660 0.001 0.000 0.306 201 W C 0.036 176.408 176.519 -0.244 0.000 1.162 201 W CA -0.029 57.042 57.345 -0.456 0.000 1.232 201 W CB 1.253 30.628 29.460 -0.141 0.000 1.235 201 W HN 0.530 nan 8.180 nan 0.000 0.479 202 T N 5.251 119.277 114.554 -0.880 0.000 2.812 202 T HA 0.579 4.930 4.350 0.002 0.000 0.282 202 T C -0.067 173.741 174.700 -1.487 0.000 0.990 202 T CA -0.503 61.083 62.100 -0.858 0.000 0.960 202 T CB 1.309 69.914 68.868 -0.438 0.000 0.948 202 T HN 0.577 nan 8.240 nan 0.000 0.438 203 G N 1.067 109.059 108.800 -1.347 0.000 2.416 203 G HA2 0.604 4.565 3.960 0.002 0.000 0.329 203 G HA3 0.604 4.565 3.960 0.002 0.000 0.329 203 G C 0.543 175.013 174.900 -0.718 0.000 1.173 203 G CA -0.592 43.825 45.100 -1.137 0.000 0.929 203 G HN 0.791 nan 8.290 nan 0.000 0.475 204 G N 0.151 108.554 108.800 -0.661 0.000 2.832 204 G HA2 0.122 4.083 3.960 0.002 0.000 0.187 204 G HA3 0.122 4.083 3.960 0.002 0.000 0.187 204 G C 0.017 174.924 174.900 0.011 0.000 1.817 204 G CA 0.070 44.937 45.100 -0.388 0.000 0.896 204 G HN 0.564 nan 8.290 nan 0.000 0.453 205 D N 1.424 121.998 120.400 0.290 0.000 2.359 205 D HA 0.266 4.907 4.640 0.002 0.000 0.250 205 D C -0.481 176.005 176.300 0.311 0.000 1.264 205 D CA 0.152 54.371 54.000 0.365 0.000 0.911 205 D CB 0.076 41.071 40.800 0.324 0.000 1.056 205 D HN -0.025 nan 8.370 nan 0.000 0.499 206 T N 5.680 120.375 114.554 0.235 0.000 2.756 206 T HA 0.310 4.661 4.350 0.002 0.000 0.290 206 T C -0.099 174.675 174.700 0.124 0.000 0.985 206 T CA -0.685 61.504 62.100 0.148 0.000 0.955 206 T CB 0.713 69.682 68.868 0.169 0.000 0.930 206 T HN 0.427 nan 8.240 nan 0.000 0.451 207 H N 1.665 120.757 119.070 0.036 0.000 2.980 207 H HA 0.658 5.215 4.556 0.001 0.000 0.367 207 H C -1.882 173.408 175.328 -0.063 0.000 1.206 207 H CA -1.334 54.682 56.048 -0.054 0.000 1.126 207 H CB 1.285 30.951 29.762 -0.160 0.000 1.838 207 H HN 0.282 nan 8.280 nan 0.000 0.552 208 L N 2.362 123.617 121.223 0.053 0.000 2.313 208 L HA 0.298 4.639 4.340 0.002 0.000 0.283 208 L C -0.987 175.870 176.870 -0.022 0.000 1.013 208 L CA -0.665 54.218 54.840 0.073 0.000 0.816 208 L CB 0.635 42.733 42.059 0.064 0.000 1.236 208 L HN 0.534 nan 8.230 nan 0.000 0.419 209 Y N 2.409 122.732 120.300 0.039 0.000 2.411 209 Y HA 0.027 4.578 4.550 0.002 0.000 0.333 209 Y C 1.922 177.747 175.900 -0.126 0.000 1.186 209 Y CA 0.603 58.622 58.100 -0.135 0.000 1.381 209 Y CB 0.929 39.114 38.460 -0.459 0.000 1.273 209 Y HN 0.746 nan 8.280 nan 0.000 0.546 210 S N 1.477 117.218 115.700 0.069 0.000 2.372 210 S HA -0.269 4.202 4.470 0.002 0.000 0.227 210 S C 1.427 176.051 174.600 0.039 0.000 1.044 210 S CA 1.829 60.057 58.200 0.046 0.000 1.050 210 S CB -0.425 62.801 63.200 0.043 0.000 0.901 210 S HN 0.836 nan 8.310 nan 0.000 0.447 211 N N 0.776 119.486 118.700 0.017 0.000 2.471 211 N HA -0.054 4.687 4.740 0.002 0.000 0.205 211 N C 0.298 175.880 175.510 0.120 0.000 1.251 211 N CA 0.505 53.574 53.050 0.032 0.000 0.843 211 N CB -0.799 37.696 38.487 0.013 0.000 1.044 211 N HN 0.621 nan 8.380 nan 0.000 0.461 212 H N -1.268 117.780 119.070 -0.037 0.000 3.058 212 H HA 0.275 4.832 4.556 0.001 0.000 0.266 212 H C 1.156 176.364 175.328 -0.200 0.000 1.135 212 H CA -0.505 55.420 56.048 -0.205 0.000 1.174 212 H CB 0.578 30.231 29.762 -0.182 0.000 1.581 212 H HN 0.030 nan 8.280 nan 0.000 0.553 213 M N 0.819 120.446 119.600 0.045 0.000 2.108 213 M HA -0.152 4.329 4.480 0.002 0.000 0.261 213 M C 1.137 177.509 176.300 0.119 0.000 1.066 213 M CA 1.385 56.727 55.300 0.069 0.000 1.107 213 M CB -0.493 32.186 32.600 0.131 0.000 1.356 213 M HN 0.306 nan 8.290 nan 0.000 0.406 214 D N 0.014 120.458 120.400 0.073 0.000 2.123 214 D HA -0.123 4.518 4.640 0.002 0.000 0.200 214 D C 2.123 178.436 176.300 0.022 0.000 0.976 214 D CA 1.000 55.049 54.000 0.082 0.000 0.831 214 D CB -0.335 40.485 40.800 0.034 0.000 0.974 214 D HN 0.360 nan 8.370 nan 0.000 0.469 215 Q N 0.324 120.060 119.800 -0.106 0.000 2.077 215 Q HA -0.120 4.221 4.340 0.002 0.000 0.206 215 Q C 2.240 178.220 176.000 -0.033 0.000 0.989 215 Q CA 1.806 57.505 55.803 -0.174 0.000 0.853 215 Q CB -0.711 27.648 28.738 -0.632 0.000 0.907 215 Q HN 0.202 nan 8.270 nan 0.000 0.418 216 T N 0.090 114.577 114.554 -0.111 0.000 2.652 216 T HA -0.171 4.180 4.350 0.002 0.000 0.267 216 T C 1.479 176.123 174.700 -0.094 0.000 1.039 216 T CA 1.531 63.636 62.100 0.007 0.000 1.153 216 T CB -0.378 68.423 68.868 -0.112 0.000 0.863 216 T HN 0.385 nan 8.240 nan 0.000 0.428 217 H N 0.236 119.326 119.070 0.033 0.000 2.457 217 H HA 0.070 4.627 4.556 0.002 0.000 0.294 217 H C 2.288 177.630 175.328 0.023 0.000 1.064 217 H CA 0.800 56.860 56.048 0.020 0.000 1.330 217 H CB -0.392 29.374 29.762 0.007 0.000 1.395 217 H HN 0.185 nan 8.280 nan 0.000 0.541 218 L N 1.069 122.361 121.223 0.116 0.000 1.994 218 L HA -0.186 4.155 4.340 0.002 0.000 0.208 218 L C 2.772 179.677 176.870 0.058 0.000 1.071 218 L CA 1.647 56.534 54.840 0.079 0.000 0.745 218 L CB -0.484 41.618 42.059 0.072 0.000 0.892 218 L HN 0.145 nan 8.230 nan 0.000 0.431 219 Q N -1.129 118.725 119.800 0.091 0.000 2.096 219 Q HA -0.253 4.088 4.340 0.002 0.000 0.204 219 Q C 2.133 178.137 176.000 0.007 0.000 0.982 219 Q CA 1.843 57.685 55.803 0.066 0.000 0.850 219 Q CB -0.261 28.578 28.738 0.168 0.000 0.901 219 Q HN 0.415 nan 8.270 nan 0.000 0.422 220 L N 0.706 121.936 121.223 0.012 0.000 2.450 220 L HA -0.082 4.259 4.340 0.002 0.000 0.224 220 L C 1.961 178.831 176.870 -0.001 0.000 1.149 220 L CA 1.846 56.680 54.840 -0.011 0.000 0.816 220 L CB -0.419 41.622 42.059 -0.031 0.000 0.932 220 L HN 0.328 nan 8.230 nan 0.000 0.449 221 S N -1.708 113.994 115.700 0.003 0.000 2.593 221 S HA 0.145 4.616 4.470 0.002 0.000 0.217 221 S C 0.788 175.363 174.600 -0.042 0.000 0.966 221 S CA -0.457 57.742 58.200 -0.002 0.000 0.914 221 S CB -0.182 63.027 63.200 0.015 0.000 0.776 221 S HN 0.329 nan 8.310 nan 0.000 0.523 222 R N 1.503 121.942 120.500 -0.102 0.000 2.460 222 R HA 0.408 4.749 4.340 0.002 0.000 0.303 222 R C -0.574 175.645 176.300 -0.134 0.000 0.968 222 R CA -0.654 55.309 56.100 -0.229 0.000 0.889 222 R CB 0.783 30.739 30.300 -0.574 0.000 1.123 222 R HN 0.229 nan 8.270 nan 0.000 0.455 223 E N 3.656 123.837 120.200 -0.032 0.000 2.324 223 E HA 0.144 4.495 4.350 0.002 0.000 0.271 223 E C -2.156 174.535 176.600 0.151 0.000 1.028 223 E CA -1.836 54.604 56.400 0.066 0.000 0.890 223 E CB 0.960 30.718 29.700 0.096 0.000 1.004 223 E HN 0.229 nan 8.360 nan 0.000 0.431 224 P HA 0.030 nan 4.420 nan 0.000 0.264 224 P C -0.214 177.178 177.300 0.152 0.000 1.183 224 P CA 0.271 63.461 63.100 0.150 0.000 0.763 224 P CB 0.571 32.339 31.700 0.112 0.000 0.807 225 R N 3.729 124.316 120.500 0.145 0.000 2.549 225 R HA 0.426 4.767 4.340 0.002 0.000 0.259 225 R C -1.973 174.372 176.300 0.074 0.000 1.095 225 R CA -1.824 54.321 56.100 0.074 0.000 1.148 225 R CB -0.754 29.544 30.300 -0.003 0.000 1.181 225 R HN 0.335 nan 8.270 nan 0.000 0.571 226 P HA -0.117 nan 4.420 nan 0.000 0.257 226 P C -0.948 176.408 177.300 0.093 0.000 1.162 226 P CA 0.159 63.298 63.100 0.065 0.000 0.762 226 P CB 0.254 31.982 31.700 0.048 0.000 0.753 227 L N 7.666 128.947 121.223 0.097 0.000 2.499 227 L HA 0.125 4.466 4.340 0.002 0.000 0.273 227 L C -1.524 175.417 176.870 0.119 0.000 1.195 227 L CA -1.139 53.767 54.840 0.110 0.000 0.882 227 L CB -0.581 41.534 42.059 0.092 0.000 1.133 227 L HN 0.354 nan 8.230 nan 0.000 0.483 228 P HA 0.092 nan 4.420 nan 0.000 0.272 228 P C -1.199 176.164 177.300 0.105 0.000 1.254 228 P CA -0.325 62.850 63.100 0.126 0.000 0.795 228 P CB 0.619 32.378 31.700 0.100 0.000 1.022 229 K N 0.501 120.931 120.400 0.049 0.000 2.324 229 K HA 0.461 4.782 4.320 0.002 0.000 0.253 229 K C -0.470 176.081 176.600 -0.082 0.000 0.932 229 K CA -0.882 55.423 56.287 0.029 0.000 0.799 229 K CB 1.747 34.263 32.500 0.026 0.000 1.154 229 K HN 0.470 nan 8.250 nan 0.000 0.425 230 L N 4.301 125.439 121.223 -0.142 0.000 2.264 230 L HA 0.371 4.712 4.340 0.002 0.000 0.289 230 L C -0.789 175.968 176.870 -0.188 0.000 1.044 230 L CA -0.718 53.919 54.840 -0.339 0.000 0.807 230 L CB 0.521 42.172 42.059 -0.681 0.000 1.192 230 L HN 0.422 nan 8.230 nan 0.000 0.425 231 I N 6.706 127.181 120.570 -0.157 0.000 2.354 231 I HA 0.324 4.495 4.170 0.002 0.000 0.286 231 I C 0.172 176.227 176.117 -0.104 0.000 1.007 231 I CA -0.482 60.761 61.300 -0.095 0.000 1.167 231 I CB 1.471 39.425 38.000 -0.076 0.000 1.320 231 I HN 0.463 nan 8.210 nan 0.000 0.458 232 I N 6.557 127.078 120.570 -0.082 0.000 2.312 232 I HA 0.202 4.373 4.170 0.002 0.000 0.291 232 I C 1.212 177.254 176.117 -0.125 0.000 1.031 232 I CA -0.309 60.911 61.300 -0.134 0.000 1.293 232 I CB 0.785 38.746 38.000 -0.065 0.000 1.403 232 I HN 0.466 nan 8.210 nan 0.000 0.484 233 K N 5.450 125.748 120.400 -0.169 0.000 2.487 233 K HA 0.137 4.458 4.320 0.002 0.000 0.192 233 K C 0.483 177.010 176.600 -0.122 0.000 1.027 233 K CA 0.302 56.512 56.287 -0.128 0.000 1.054 233 K CB 0.180 32.603 32.500 -0.129 0.000 0.824 233 K HN 0.484 nan 8.250 nan 0.000 0.510 234 R N 0.674 121.088 120.500 -0.142 0.000 2.634 234 R HA 0.140 4.481 4.340 0.002 0.000 0.263 234 R C -1.836 174.372 176.300 -0.153 0.000 1.060 234 R CA -0.673 55.339 56.100 -0.146 0.000 0.898 234 R CB 1.295 31.485 30.300 -0.182 0.000 1.253 234 R HN -0.155 nan 8.270 nan 0.000 0.461 235 K N 4.432 124.746 120.400 -0.143 0.000 2.423 235 K HA 0.362 4.683 4.320 0.002 0.000 0.234 235 K C -2.298 174.164 176.600 -0.231 0.000 1.051 235 K CA -1.707 54.491 56.287 -0.148 0.000 1.021 235 K CB 0.987 33.442 32.500 -0.075 0.000 1.474 235 K HN 0.318 nan 8.250 nan 0.000 0.474 236 P HA -0.027 nan 4.420 nan 0.000 0.270 236 P C 0.367 177.521 177.300 -0.243 0.000 1.227 236 P CA -0.218 62.639 63.100 -0.407 0.000 0.788 236 P CB 0.672 31.931 31.700 -0.735 0.000 0.926 237 E N -0.323 119.786 120.200 -0.151 0.000 2.204 237 E HA -0.060 4.291 4.350 0.002 0.000 0.195 237 E C 0.723 177.291 176.600 -0.053 0.000 0.990 237 E CA 1.125 57.478 56.400 -0.078 0.000 0.821 237 E CB -0.145 29.533 29.700 -0.037 0.000 0.750 237 E HN 0.572 nan 8.360 nan 0.000 0.477 238 S N -1.300 114.359 115.700 -0.068 0.000 2.607 238 S HA 0.283 4.754 4.470 0.002 0.000 0.273 238 S C 0.562 175.114 174.600 -0.080 0.000 1.148 238 S CA -0.766 57.409 58.200 -0.042 0.000 0.833 238 S CB 0.983 64.236 63.200 0.088 0.000 1.130 238 S HN -0.079 nan 8.310 nan 0.000 0.470 239 I N 0.541 121.004 120.570 -0.178 0.000 2.530 239 I HA 0.016 4.187 4.170 0.002 0.000 0.257 239 I C 0.875 176.922 176.117 -0.116 0.000 1.179 239 I CA 1.485 62.712 61.300 -0.123 0.000 1.440 239 I CB -0.479 37.263 38.000 -0.431 0.000 1.087 239 I HN 0.680 nan 8.210 nan 0.000 0.440 240 F N -0.258 119.813 119.950 0.201 0.000 2.797 240 F HA 0.119 4.647 4.527 0.002 0.000 0.302 240 F C 1.463 177.348 175.800 0.142 0.000 1.130 240 F CA 0.131 58.233 58.000 0.169 0.000 1.387 240 F CB -0.467 38.598 39.000 0.108 0.000 1.107 240 F HN 0.075 nan 8.300 nan 0.000 0.577 241 D N -1.170 119.351 120.400 0.202 0.000 2.463 241 D HA 0.034 4.675 4.640 0.002 0.000 0.224 241 D C -0.155 176.136 176.300 -0.016 0.000 1.174 241 D CA 0.098 54.144 54.000 0.076 0.000 0.829 241 D CB -0.099 40.689 40.800 -0.019 0.000 0.993 241 D HN 0.158 nan 8.370 nan 0.000 0.497 242 Y N 0.950 121.301 120.300 0.085 0.000 2.301 242 Y HA 0.307 4.857 4.550 0.001 0.000 0.328 242 Y C 1.191 177.166 175.900 0.125 0.000 1.242 242 Y CA -0.011 58.127 58.100 0.063 0.000 1.323 242 Y CB 0.957 39.509 38.460 0.153 0.000 1.266 242 Y HN -0.386 nan 8.280 nan 0.000 0.527 243 R N 1.354 121.998 120.500 0.240 0.000 2.795 243 R HA 0.213 4.554 4.340 0.002 0.000 0.275 243 R C 0.265 176.753 176.300 0.315 0.000 0.981 243 R CA -0.858 55.398 56.100 0.259 0.000 0.917 243 R CB 1.097 31.496 30.300 0.165 0.000 1.202 243 R HN 0.690 nan 8.270 nan 0.000 0.469 244 F N 2.742 122.801 119.950 0.182 0.000 2.085 244 F HA -0.301 4.227 4.527 0.002 0.000 0.299 244 F C 1.988 177.884 175.800 0.160 0.000 1.096 244 F CA 2.202 60.280 58.000 0.129 0.000 1.227 244 F CB 0.247 39.238 39.000 -0.014 0.000 0.983 244 F HN 0.581 nan 8.300 nan 0.000 0.482 245 E N -0.484 119.796 120.200 0.132 0.000 2.338 245 E HA -0.187 4.164 4.350 0.002 0.000 0.197 245 E C 1.429 177.945 176.600 -0.141 0.000 1.007 245 E CA 1.143 57.536 56.400 -0.012 0.000 0.849 245 E CB -0.849 28.893 29.700 0.071 0.000 0.774 245 E HN 0.503 nan 8.360 nan 0.000 0.506 246 D N 0.187 120.448 120.400 -0.233 0.000 2.312 246 D HA -0.012 4.629 4.640 0.002 0.000 0.211 246 D C -0.141 175.811 176.300 -0.580 0.000 0.964 246 D CA 0.518 54.257 54.000 -0.435 0.000 0.877 246 D CB -0.121 40.329 40.800 -0.583 0.000 0.924 246 D HN 0.157 nan 8.370 nan 0.000 0.515 247 F N 0.419 120.215 119.950 -0.256 0.000 2.443 247 F HA 0.400 4.928 4.527 0.001 0.000 0.335 247 F C 0.518 176.098 175.800 -0.368 0.000 1.104 247 F CA -1.154 56.645 58.000 -0.335 0.000 1.013 247 F CB 1.591 40.325 39.000 -0.442 0.000 1.136 247 F HN -0.387 nan 8.300 nan 0.000 0.470 248 E N 2.710 122.828 120.200 -0.138 0.000 2.224 248 E HA 0.565 4.916 4.350 0.002 0.000 0.265 248 E C -1.781 174.702 176.600 -0.196 0.000 0.878 248 E CA -0.635 55.668 56.400 -0.161 0.000 0.759 248 E CB 1.562 31.191 29.700 -0.118 0.000 1.164 248 E HN 0.539 nan 8.360 nan 0.000 0.414 249 I N 3.738 124.188 120.570 -0.200 0.000 2.336 249 I HA 0.301 4.472 4.170 0.002 0.000 0.292 249 I C -0.714 175.352 176.117 -0.085 0.000 0.991 249 I CA -0.238 60.940 61.300 -0.203 0.000 1.227 249 I CB 1.080 38.920 38.000 -0.267 0.000 1.366 249 I HN 0.480 nan 8.210 nan 0.000 0.466 250 E N 5.081 125.247 120.200 -0.057 0.000 2.183 250 E HA 0.505 4.855 4.350 0.002 0.000 0.271 250 E C 0.386 177.008 176.600 0.037 0.000 0.919 250 E CA -0.099 56.297 56.400 -0.007 0.000 0.781 250 E CB 1.667 31.359 29.700 -0.013 0.000 1.140 250 E HN 0.821 nan 8.360 nan 0.000 0.402 251 G N 2.838 111.671 108.800 0.055 0.000 2.182 251 G HA2 -0.310 3.651 3.960 0.002 0.000 0.248 251 G HA3 -0.310 3.651 3.960 0.002 0.000 0.248 251 G C -0.450 174.532 174.900 0.137 0.000 1.042 251 G CA 0.186 45.328 45.100 0.070 0.000 0.775 251 G HN 0.431 nan 8.290 nan 0.000 0.501 252 Y N 1.246 121.537 120.300 -0.014 0.000 2.518 252 Y HA 0.545 5.096 4.550 0.001 0.000 0.344 252 Y C -0.074 175.816 175.900 -0.017 0.000 0.982 252 Y CA -1.840 56.253 58.100 -0.011 0.000 1.234 252 Y CB 1.172 39.623 38.460 -0.014 0.000 1.114 252 Y HN 0.155 nan 8.280 nan 0.000 0.515 253 D N 8.821 129.086 120.400 -0.225 0.000 2.483 253 D HA 0.309 4.950 4.640 0.002 0.000 0.281 253 D C -2.889 173.174 176.300 -0.395 0.000 1.174 253 D CA -1.965 51.861 54.000 -0.289 0.000 0.938 253 D CB 0.737 41.450 40.800 -0.145 0.000 1.002 253 D HN 0.248 nan 8.370 nan 0.000 0.501 254 P HA 0.170 nan 4.420 nan 0.000 0.279 254 P C -0.058 177.097 177.300 -0.243 0.000 1.252 254 P CA -0.414 62.433 63.100 -0.423 0.000 0.811 254 P CB 1.150 32.492 31.700 -0.597 0.000 1.035 255 H N 0.403 119.415 119.070 -0.098 0.000 2.730 255 H HA 0.128 4.684 4.556 0.001 0.000 0.376 255 H C -1.726 173.578 175.328 -0.041 0.000 1.299 255 H CA -0.642 55.378 56.048 -0.048 0.000 1.447 255 H CB -0.671 29.086 29.762 -0.009 0.000 1.493 255 H HN 0.291 nan 8.280 nan 0.000 0.619 256 P HA -0.042 nan 4.420 nan 0.000 0.265 256 P C 0.226 177.566 177.300 0.067 0.000 1.187 256 P CA 0.157 63.292 63.100 0.058 0.000 0.766 256 P CB 0.301 32.034 31.700 0.056 0.000 0.820 257 G N 2.473 111.303 108.800 0.050 0.000 2.559 257 G HA2 0.300 4.261 3.960 0.002 0.000 0.235 257 G HA3 0.300 4.261 3.960 0.002 0.000 0.235 257 G C -0.499 174.451 174.900 0.083 0.000 1.266 257 G CA -0.348 44.791 45.100 0.064 0.000 0.847 257 G HN 0.441 nan 8.290 nan 0.000 0.583 258 I N 1.593 122.235 120.570 0.121 0.000 2.439 258 I HA 0.245 4.416 4.170 0.002 0.000 0.285 258 I C -0.070 176.149 176.117 0.170 0.000 1.021 258 I CA -0.938 60.457 61.300 0.159 0.000 1.091 258 I CB 1.918 40.082 38.000 0.273 0.000 1.242 258 I HN 0.169 nan 8.210 nan 0.000 0.439 259 K N 4.573 125.030 120.400 0.095 0.000 2.218 259 K HA 0.795 5.116 4.320 0.002 0.000 0.276 259 K C -0.474 176.143 176.600 0.029 0.000 1.022 259 K CA -0.287 56.044 56.287 0.073 0.000 0.946 259 K CB 2.046 34.568 32.500 0.037 0.000 1.000 259 K HN 0.767 nan 8.250 nan 0.000 0.468 260 A N 3.720 126.553 122.820 0.022 0.000 2.547 260 A HA 0.529 4.850 4.320 0.002 0.000 0.297 260 A C -2.614 174.988 177.584 0.031 0.000 1.056 260 A CA -1.261 50.734 52.037 -0.071 0.000 0.688 260 A CB 1.212 19.964 19.000 -0.413 0.000 1.282 260 A HN 0.502 nan 8.150 nan 0.000 0.400 261 P HA 0.388 nan 4.420 nan 0.000 0.275 261 P C -0.463 176.925 177.300 0.147 0.000 1.228 261 P CA -0.059 63.097 63.100 0.094 0.000 0.786 261 P CB 0.947 32.681 31.700 0.057 0.000 0.927 262 V N 1.864 121.821 119.914 0.071 0.000 2.498 262 V HA 0.387 4.508 4.120 0.002 0.000 0.279 262 V C 0.947 177.022 176.094 -0.033 0.000 1.048 262 V CA -0.777 61.560 62.300 0.063 0.000 0.967 262 V CB 0.594 32.488 31.823 0.118 0.000 0.988 262 V HN 0.781 nan 8.190 nan 0.000 0.473 263 A N 5.846 128.554 122.820 -0.187 0.000 2.440 263 A HA 0.581 4.902 4.320 0.002 0.000 0.251 263 A C 0.320 177.923 177.584 0.031 0.000 1.089 263 A CA -0.430 51.468 52.037 -0.231 0.000 0.779 263 A CB -0.069 18.539 19.000 -0.653 0.000 1.022 263 A HN 0.930 nan 8.150 nan 0.000 0.492 264 I N 0.000 120.591 120.570 0.035 0.000 2.984 264 I HA 0.000 4.171 4.170 0.002 0.000 0.288 264 I CA 0.000 61.352 61.300 0.086 0.000 1.566 264 I CB 0.000 38.007 38.000 0.012 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494