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 2p6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLYFIGLGL YDERDITVKG LMIAKKCDYV FAEFYTSLMA GTTLGRIQKL DATA SEQUENCE IGKEIRVLSR EDVELNFENI VLPLAKENDV AFLTPGDPLV ATTHAELRIR DATA SEQUENCE AKRAGVESYV IHAPSIYSAV GITGLHIYKF GKSATVAYPE GNWFPTSYYD DATA SEQUENCE VIKENAERGL HTLLFLDIKA EKRMYMTANE AMELLLKVED MKKGGVFTDD DATA SEQUENCE TLVVVLARAG SLNPTIRAGY VKDLIREDFG DPPHILIVPG KLHIVEAEYL DATA SEQUENCE VEIAGAPREI LRVNV 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N -1.049 118.854 119.914 -0.018 0.000 3.141 2 V HA 0.953 5.074 4.120 0.000 0.000 0.312 2 V C -1.448 174.564 176.094 -0.137 0.000 1.157 2 V CA -0.907 61.354 62.300 -0.064 0.000 1.041 2 V CB 2.424 34.203 31.823 -0.074 0.000 1.071 2 V HN 0.536 nan 8.190 nan 0.000 0.441 3 L N 1.811 122.947 121.223 -0.145 0.000 2.322 3 L HA 0.720 5.060 4.340 0.000 0.000 0.281 3 L C -1.501 175.256 176.870 -0.189 0.000 1.014 3 L CA -0.324 54.427 54.840 -0.148 0.000 0.815 3 L CB 1.446 43.435 42.059 -0.116 0.000 1.247 3 L HN 0.721 nan 8.230 nan 0.000 0.421 4 Y N 4.787 125.111 120.300 0.041 0.000 2.335 4 Y HA 0.486 5.036 4.550 0.000 0.000 0.338 4 Y C -0.748 175.158 175.900 0.010 0.000 0.977 4 Y CA -0.318 57.839 58.100 0.093 0.000 1.114 4 Y CB 1.309 39.812 38.460 0.072 0.000 1.182 4 Y HN 0.421 nan 8.280 nan 0.000 0.463 5 F N 4.894 125.025 119.950 0.301 0.000 2.350 5 F HA 0.460 4.987 4.527 0.000 0.000 0.365 5 F C -0.118 175.748 175.800 0.111 0.000 1.122 5 F CA -0.457 57.669 58.000 0.210 0.000 1.139 5 F CB 0.368 39.450 39.000 0.137 0.000 1.220 5 F HN 0.211 nan 8.300 nan 0.000 0.499 6 I N 3.032 123.706 120.570 0.174 0.000 2.389 6 I HA 0.402 4.572 4.170 0.000 0.000 0.288 6 I C 0.591 176.712 176.117 0.007 0.000 0.999 6 I CA -0.786 60.556 61.300 0.070 0.000 1.129 6 I CB 1.599 39.616 38.000 0.029 0.000 1.288 6 I HN 0.614 nan 8.210 nan 0.000 0.444 7 G N 5.473 114.282 108.800 0.016 0.000 2.467 7 G HA2 0.423 4.383 3.960 0.000 0.000 0.257 7 G HA3 0.423 4.383 3.960 0.000 0.000 0.257 7 G C 0.473 175.377 174.900 0.007 0.000 1.227 7 G CA -0.372 44.733 45.100 0.008 0.000 0.835 7 G HN 0.691 nan 8.290 nan 0.000 0.556 8 L N 1.522 122.746 121.223 0.002 0.000 2.616 8 L HA 0.331 4.671 4.340 0.000 0.000 0.229 8 L C 1.505 178.405 176.870 0.050 0.000 1.110 8 L CA 0.698 55.555 54.840 0.028 0.000 0.884 8 L CB -0.482 41.604 42.059 0.045 0.000 1.115 8 L HN 0.985 nan 8.230 nan 0.000 0.481 9 G N -0.209 108.625 108.800 0.056 0.000 2.610 9 G HA2 -0.227 3.733 3.960 0.000 0.000 0.304 9 G HA3 -0.227 3.733 3.960 0.000 0.000 0.304 9 G C 0.132 175.085 174.900 0.089 0.000 1.309 9 G CA -0.318 44.826 45.100 0.073 0.000 0.906 9 G HN -0.014 nan 8.290 nan 0.000 0.521 10 L N -1.607 119.680 121.223 0.106 0.000 2.068 10 L HA 0.174 4.514 4.340 0.000 0.000 0.204 10 L C 2.299 179.289 176.870 0.199 0.000 1.076 10 L CA 1.990 56.910 54.840 0.133 0.000 0.753 10 L CB -0.231 41.898 42.059 0.116 0.000 0.910 10 L HN 0.601 nan 8.230 nan 0.000 0.439 11 Y N -0.166 120.152 120.300 0.029 0.000 2.846 11 Y HA 0.121 4.671 4.550 0.000 0.000 0.258 11 Y C 0.239 176.148 175.900 0.014 0.000 1.077 11 Y CA -0.404 57.708 58.100 0.019 0.000 1.270 11 Y CB 0.503 38.972 38.460 0.015 0.000 1.476 11 Y HN 0.317 nan 8.280 nan 0.000 0.460 12 D N -1.107 119.293 120.400 -0.000 0.000 2.714 12 D HA 0.130 4.770 4.640 0.000 0.000 0.278 12 D C 0.490 176.782 176.300 -0.013 0.000 1.102 12 D CA -0.228 53.709 54.000 -0.104 0.000 1.108 12 D CB 0.124 40.871 40.800 -0.089 0.000 1.444 12 D HN 0.100 nan 8.370 nan 0.000 0.568 13 E N -0.065 120.119 120.200 -0.026 0.000 2.472 13 E HA -0.174 4.176 4.350 0.000 0.000 0.200 13 E C 0.936 177.546 176.600 0.016 0.000 1.046 13 E CA 0.638 57.039 56.400 0.002 0.000 0.871 13 E CB -0.114 29.579 29.700 -0.011 0.000 0.806 13 E HN 0.424 nan 8.360 nan 0.000 0.533 14 R N 0.301 120.816 120.500 0.026 0.000 2.290 14 R HA 0.050 4.390 4.340 0.000 0.000 0.197 14 R C 0.563 176.888 176.300 0.042 0.000 0.913 14 R CA 0.331 56.449 56.100 0.031 0.000 1.040 14 R CB 0.336 30.657 30.300 0.035 0.000 0.992 14 R HN 0.108 nan 8.270 nan 0.000 0.500 15 D N 1.081 121.515 120.400 0.056 0.000 2.378 15 D HA -0.036 4.604 4.640 0.000 0.000 0.227 15 D C 0.753 177.082 176.300 0.049 0.000 1.012 15 D CA 0.403 54.440 54.000 0.061 0.000 0.905 15 D CB 0.132 40.982 40.800 0.083 0.000 0.895 15 D HN 0.260 nan 8.370 nan 0.000 0.532 16 I N 1.443 122.035 120.570 0.037 0.000 2.720 16 I HA -0.011 4.159 4.170 0.000 0.000 0.287 16 I C 0.658 176.790 176.117 0.025 0.000 1.090 16 I CA -0.294 61.024 61.300 0.029 0.000 1.384 16 I CB 0.911 38.921 38.000 0.017 0.000 1.420 16 I HN -0.087 nan 8.210 nan 0.000 0.575 17 T N 3.170 117.739 114.554 0.024 0.000 2.904 17 T HA 0.180 4.530 4.350 0.000 0.000 0.290 17 T C 1.218 175.921 174.700 0.004 0.000 1.018 17 T CA -0.816 61.297 62.100 0.021 0.000 1.075 17 T CB 1.621 70.508 68.868 0.033 0.000 0.986 17 T HN 0.446 nan 8.240 nan 0.000 0.523 18 V N 2.018 121.934 119.914 0.003 0.000 2.324 18 V HA -0.205 3.915 4.120 0.000 0.000 0.250 18 V C 2.855 178.935 176.094 -0.023 0.000 1.060 18 V CA 2.396 64.692 62.300 -0.008 0.000 1.042 18 V CB -0.910 30.910 31.823 -0.003 0.000 0.650 18 V HN 1.060 nan 8.190 nan 0.000 0.450 19 K N 0.063 120.451 120.400 -0.019 0.000 2.074 19 K HA -0.191 4.129 4.320 0.000 0.000 0.209 19 K C 2.121 178.676 176.600 -0.075 0.000 1.048 19 K CA 1.863 58.126 56.287 -0.041 0.000 0.926 19 K CB -0.621 31.869 32.500 -0.018 0.000 0.713 19 K HN 0.512 nan 8.250 nan 0.000 0.444 20 G N 1.245 110.013 108.800 -0.054 0.000 2.408 20 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 20 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 20 G C 1.388 176.241 174.900 -0.078 0.000 1.150 20 G CA 0.703 45.760 45.100 -0.072 0.000 0.776 20 G HN 0.306 nan 8.290 nan 0.000 0.542 21 L N 0.493 121.685 121.223 -0.051 0.000 2.027 21 L HA 0.131 4.471 4.340 0.000 0.000 0.206 21 L C 2.786 179.619 176.870 -0.063 0.000 1.074 21 L CA 1.684 56.497 54.840 -0.046 0.000 0.745 21 L CB -0.399 41.643 42.059 -0.028 0.000 0.898 21 L HN 0.222 nan 8.230 nan 0.000 0.433 22 M N -1.356 118.203 119.600 -0.069 0.000 2.296 22 M HA -0.157 4.324 4.480 0.000 0.000 0.265 22 M C 2.122 178.357 176.300 -0.109 0.000 1.064 22 M CA 1.552 56.807 55.300 -0.074 0.000 1.109 22 M CB -0.233 32.330 32.600 -0.062 0.000 1.396 22 M HN 0.286 nan 8.290 nan 0.000 0.430 23 I N -0.363 120.107 120.570 -0.167 0.000 2.585 23 I HA -0.097 4.073 4.170 0.000 0.000 0.254 23 I C 2.646 178.635 176.117 -0.213 0.000 1.129 23 I CA 0.594 61.732 61.300 -0.271 0.000 1.455 23 I CB -0.343 37.349 38.000 -0.513 0.000 1.111 23 I HN 0.188 nan 8.210 nan 0.000 0.433 24 A N 0.940 123.667 122.820 -0.154 0.000 1.933 24 A HA -0.218 4.103 4.320 0.000 0.000 0.218 24 A C 2.253 179.802 177.584 -0.058 0.000 1.175 24 A CA 1.538 53.525 52.037 -0.082 0.000 0.628 24 A CB -0.416 18.551 19.000 -0.054 0.000 0.814 24 A HN 0.287 nan 8.150 nan 0.000 0.444 25 K N -0.639 119.723 120.400 -0.063 0.000 2.147 25 K HA -0.087 4.233 4.320 0.000 0.000 0.205 25 K C 1.075 177.645 176.600 -0.049 0.000 1.049 25 K CA 1.127 57.383 56.287 -0.051 0.000 0.936 25 K CB 0.003 32.475 32.500 -0.047 0.000 0.722 25 K HN 0.138 nan 8.250 nan 0.000 0.446 26 K N 0.064 120.432 120.400 -0.053 0.000 2.374 26 K HA 0.104 4.424 4.320 0.000 0.000 0.196 26 K C 0.282 176.876 176.600 -0.011 0.000 1.023 26 K CA 0.027 56.291 56.287 -0.037 0.000 1.103 26 K CB -0.225 32.252 32.500 -0.039 0.000 0.848 26 K HN 0.072 nan 8.250 nan 0.000 0.528 27 C N 1.615 120.914 119.300 -0.001 0.000 2.604 27 C HA 0.160 4.620 4.460 0.000 0.000 0.396 27 C C 1.829 176.813 174.990 -0.009 0.000 1.282 27 C CA -0.635 58.413 59.018 0.051 0.000 2.292 27 C CB 0.622 28.421 27.740 0.098 0.000 2.633 27 C HN 0.480 nan 8.230 nan 0.000 0.620 28 D N -0.533 119.869 120.400 0.003 0.000 2.183 28 D HA 0.037 4.677 4.640 0.000 0.000 0.205 28 D C -0.336 175.737 176.300 -0.377 0.000 0.962 28 D CA 1.568 55.473 54.000 -0.159 0.000 0.849 28 D CB 0.192 40.943 40.800 -0.081 0.000 0.978 28 D HN 0.613 nan 8.370 nan 0.000 0.488 29 Y N -0.341 119.939 120.300 -0.032 0.000 2.477 29 Y HA 0.414 4.964 4.550 0.000 0.000 0.347 29 Y C -0.352 175.466 175.900 -0.137 0.000 0.981 29 Y CA -0.919 57.104 58.100 -0.127 0.000 1.033 29 Y CB 2.470 40.863 38.460 -0.112 0.000 1.245 29 Y HN -0.414 nan 8.280 nan 0.000 0.455 30 V N 4.448 124.283 119.914 -0.132 0.000 2.443 30 V HA 0.450 4.570 4.120 0.000 0.000 0.293 30 V C -0.933 175.025 176.094 -0.227 0.000 1.021 30 V CA -0.977 61.271 62.300 -0.086 0.000 0.848 30 V CB 0.900 32.698 31.823 -0.041 0.000 0.998 30 V HN 0.535 nan 8.190 nan 0.000 0.424 31 F N 2.368 122.394 119.950 0.126 0.000 2.557 31 F HA 0.953 5.480 4.527 0.000 0.000 0.336 31 F C 0.481 176.337 175.800 0.093 0.000 1.058 31 F CA -0.463 57.630 58.000 0.156 0.000 0.988 31 F CB 2.103 41.236 39.000 0.222 0.000 1.275 31 F HN 0.624 nan 8.300 nan 0.000 0.488 32 A N 1.016 123.996 122.820 0.268 0.000 2.601 32 A HA 0.706 5.026 4.320 0.000 0.000 0.291 32 A C -1.833 175.654 177.584 -0.162 0.000 1.075 32 A CA -0.866 51.069 52.037 -0.171 0.000 0.671 32 A CB 1.717 20.589 19.000 -0.213 0.000 1.277 32 A HN 0.745 nan 8.150 nan 0.000 0.417 33 E N -0.712 119.145 120.200 -0.571 0.000 2.314 33 E HA 0.754 5.104 4.350 0.000 0.000 0.272 33 E C -1.579 174.585 176.600 -0.727 0.000 0.884 33 E CA -0.536 55.680 56.400 -0.306 0.000 0.753 33 E CB 1.325 30.964 29.700 -0.102 0.000 1.213 33 E HN 0.371 nan 8.360 nan 0.000 0.432 34 F N 2.146 122.130 119.950 0.056 0.000 2.749 34 F HA 0.252 4.779 4.527 0.000 0.000 0.380 34 F C -0.356 175.524 175.800 0.134 0.000 1.365 34 F CA -0.624 57.400 58.000 0.039 0.000 1.186 34 F CB 0.321 39.361 39.000 0.066 0.000 1.080 34 F HN 0.625 nan 8.300 nan 0.000 0.513 35 Y N -2.813 117.605 120.300 0.196 0.000 2.444 35 Y HA 0.184 4.734 4.550 0.000 0.000 0.252 35 Y C 1.878 177.859 175.900 0.136 0.000 1.091 35 Y CA 0.536 58.741 58.100 0.176 0.000 1.276 35 Y CB -0.891 37.656 38.460 0.144 0.000 1.170 35 Y HN 0.043 nan 8.280 nan 0.000 0.517 36 T N -2.531 111.866 114.554 -0.262 0.000 3.088 36 T HA 0.299 4.649 4.350 0.000 0.000 0.259 36 T C 0.647 175.337 174.700 -0.017 0.000 1.122 36 T CA 0.680 62.692 62.100 -0.148 0.000 1.095 36 T CB -0.142 68.544 68.868 -0.303 0.000 0.930 36 T HN 0.246 nan 8.240 nan 0.000 0.508 37 S N -0.673 115.056 115.700 0.048 0.000 2.636 37 S HA 0.581 5.051 4.470 0.000 0.000 0.266 37 S C -2.542 172.140 174.600 0.137 0.000 1.147 37 S CA -0.949 57.310 58.200 0.098 0.000 0.815 37 S CB 1.241 64.475 63.200 0.057 0.000 1.119 37 S HN 0.420 nan 8.310 nan 0.000 0.470 38 L N 2.612 123.880 121.223 0.075 0.000 2.319 38 L HA 0.674 5.014 4.340 0.000 0.000 0.281 38 L C -0.894 175.963 176.870 -0.021 0.000 1.005 38 L CA -0.085 54.734 54.840 -0.034 0.000 0.828 38 L CB 1.057 42.895 42.059 -0.368 0.000 1.227 38 L HN 0.779 nan 8.230 nan 0.000 0.415 39 M N 5.541 125.134 119.600 -0.011 0.000 2.852 39 M HA 0.293 4.773 4.480 0.000 0.000 0.321 39 M C 1.292 177.477 176.300 -0.191 0.000 1.337 39 M CA -0.258 55.013 55.300 -0.048 0.000 1.406 39 M CB 1.166 33.763 32.600 -0.004 0.000 1.152 39 M HN 0.877 nan 8.290 nan 0.000 0.508 40 A N 1.689 124.403 122.820 -0.176 0.000 2.131 40 A HA -0.007 4.313 4.320 0.000 0.000 0.220 40 A C 1.757 179.056 177.584 -0.474 0.000 1.158 40 A CA 1.710 53.620 52.037 -0.212 0.000 0.665 40 A CB -0.467 18.560 19.000 0.045 0.000 0.795 40 A HN 0.870 nan 8.150 nan 0.000 0.460 41 G N -2.146 105.997 108.800 -1.096 0.000 3.434 41 G HA2 0.412 4.372 3.960 0.000 0.000 0.258 41 G HA3 0.412 4.372 3.960 0.000 0.000 0.258 41 G C 0.222 174.813 174.900 -0.515 0.000 1.128 41 G CA 0.823 45.247 45.100 -1.128 0.000 0.792 41 G HN 0.467 nan 8.290 nan 0.000 0.539 42 T N -0.674 113.662 114.554 -0.363 0.000 2.754 42 T HA 0.655 5.005 4.350 0.000 0.000 0.296 42 T C -0.682 173.893 174.700 -0.208 0.000 1.205 42 T CA 0.289 62.253 62.100 -0.227 0.000 1.009 42 T CB 1.661 70.420 68.868 -0.182 0.000 1.368 42 T HN 0.299 nan 8.240 nan 0.000 0.509 43 T N 0.115 114.564 114.554 -0.176 0.000 2.887 43 T HA 0.533 4.883 4.350 0.000 0.000 0.292 43 T C 0.929 175.508 174.700 -0.201 0.000 1.087 43 T CA -0.636 61.350 62.100 -0.189 0.000 1.009 43 T CB 1.204 69.995 68.868 -0.127 0.000 1.203 43 T HN 0.448 nan 8.240 nan 0.000 0.518 44 L N 1.705 122.790 121.223 -0.229 0.000 2.083 44 L HA 0.223 4.563 4.340 0.000 0.000 0.209 44 L C 2.440 179.261 176.870 -0.081 0.000 1.083 44 L CA 2.644 57.376 54.840 -0.179 0.000 0.752 44 L CB -1.286 40.684 42.059 -0.148 0.000 0.899 44 L HN 0.982 nan 8.230 nan 0.000 0.433 45 G N -0.750 108.005 108.800 -0.074 0.000 2.446 45 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 45 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 45 G C 1.776 176.651 174.900 -0.042 0.000 1.168 45 G CA 0.781 45.852 45.100 -0.048 0.000 0.771 45 G HN 0.397 nan 8.290 nan 0.000 0.551 46 R N -0.224 120.243 120.500 -0.054 0.000 2.092 46 R HA 0.081 4.421 4.340 0.000 0.000 0.231 46 R C 2.593 178.874 176.300 -0.031 0.000 1.119 46 R CA 0.927 57.001 56.100 -0.044 0.000 0.970 46 R CB -0.319 29.948 30.300 -0.056 0.000 0.864 46 R HN 0.407 nan 8.270 nan 0.000 0.440 47 I N 0.699 121.251 120.570 -0.030 0.000 2.202 47 I HA -0.286 3.885 4.170 0.000 0.000 0.242 47 I C 2.383 178.501 176.117 0.002 0.000 1.091 47 I CA 1.388 62.688 61.300 0.000 0.000 1.368 47 I CB -0.360 37.664 38.000 0.039 0.000 1.058 47 I HN 0.218 nan 8.210 nan 0.000 0.410 48 Q N 0.701 120.499 119.800 -0.003 0.000 2.096 48 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 48 Q C 2.272 178.263 176.000 -0.015 0.000 0.982 48 Q CA 1.567 57.366 55.803 -0.007 0.000 0.850 48 Q CB -0.141 28.591 28.738 -0.010 0.000 0.901 48 Q HN 0.397 nan 8.270 nan 0.000 0.422 49 K N 0.539 120.928 120.400 -0.018 0.000 2.097 49 K HA -0.160 4.160 4.320 0.000 0.000 0.205 49 K C 2.014 178.604 176.600 -0.018 0.000 1.050 49 K CA 0.742 57.018 56.287 -0.019 0.000 0.938 49 K CB -0.024 32.464 32.500 -0.020 0.000 0.718 49 K HN 0.100 nan 8.250 nan 0.000 0.442 50 L N 0.852 122.066 121.223 -0.015 0.000 2.156 50 L HA -0.008 4.332 4.340 0.000 0.000 0.208 50 L C 1.805 178.666 176.870 -0.016 0.000 1.095 50 L CA 1.356 56.188 54.840 -0.014 0.000 0.770 50 L CB 0.021 42.074 42.059 -0.010 0.000 0.914 50 L HN 0.184 nan 8.230 nan 0.000 0.439 51 I N -1.040 119.521 120.570 -0.015 0.000 3.035 51 I HA 0.139 4.309 4.170 0.000 0.000 0.271 51 I C 1.399 177.499 176.117 -0.027 0.000 1.190 51 I CA 0.787 62.075 61.300 -0.020 0.000 1.472 51 I CB -0.036 37.956 38.000 -0.013 0.000 1.116 51 I HN 0.458 nan 8.210 nan 0.000 0.443 52 G N 1.987 110.771 108.800 -0.027 0.000 2.149 52 G HA2 -0.199 3.761 3.960 0.000 0.000 0.235 52 G HA3 -0.199 3.761 3.960 0.000 0.000 0.235 52 G C -0.021 174.854 174.900 -0.042 0.000 1.018 52 G CA -0.074 45.007 45.100 -0.032 0.000 0.728 52 G HN 0.260 nan 8.290 nan 0.000 0.508 53 K N -0.587 119.788 120.400 -0.041 0.000 2.509 53 K HA 0.537 4.857 4.320 0.000 0.000 0.266 53 K C -0.709 175.865 176.600 -0.043 0.000 0.987 53 K CA -1.010 55.246 56.287 -0.053 0.000 0.868 53 K CB 1.960 34.421 32.500 -0.064 0.000 1.421 53 K HN 0.179 nan 8.250 nan 0.000 0.444 54 E N 1.542 121.708 120.200 -0.056 0.000 2.167 54 E HA 0.281 4.631 4.350 0.000 0.000 0.284 54 E C -0.825 175.745 176.600 -0.049 0.000 1.016 54 E CA -0.332 56.042 56.400 -0.042 0.000 0.817 54 E CB 0.591 30.265 29.700 -0.044 0.000 1.080 54 E HN 0.329 nan 8.360 nan 0.000 0.397 55 I N 4.917 125.480 120.570 -0.011 0.000 2.304 55 I HA 0.260 4.430 4.170 0.000 0.000 0.291 55 I C 0.369 176.508 176.117 0.037 0.000 1.018 55 I CA -0.520 60.786 61.300 0.010 0.000 1.260 55 I CB 1.020 39.066 38.000 0.077 0.000 1.390 55 I HN 0.350 nan 8.210 nan 0.000 0.475 56 R N 6.290 126.782 120.500 -0.014 0.000 2.234 56 R HA 0.434 4.774 4.340 0.000 0.000 0.324 56 R C -1.046 175.380 176.300 0.211 0.000 1.054 56 R CA -0.472 55.671 56.100 0.071 0.000 0.912 56 R CB 1.104 31.404 30.300 0.001 0.000 1.030 56 R HN 0.408 nan 8.270 nan 0.000 0.455 57 V N 6.822 126.870 119.914 0.224 0.000 2.546 57 V HA 0.243 4.363 4.120 0.000 0.000 0.284 57 V C 0.443 176.708 176.094 0.286 0.000 1.050 57 V CA -0.341 62.129 62.300 0.285 0.000 0.981 57 V CB 1.354 33.360 31.823 0.305 0.000 0.990 57 V HN 0.636 nan 8.190 nan 0.000 0.474 58 L N 4.207 125.625 121.223 0.324 0.000 2.334 58 L HA 0.610 4.950 4.340 0.000 0.000 0.272 58 L C 0.523 177.587 176.870 0.323 0.000 1.020 58 L CA -0.384 54.642 54.840 0.310 0.000 0.812 58 L CB 2.059 44.329 42.059 0.352 0.000 1.264 58 L HN 0.761 nan 8.230 nan 0.000 0.439 59 S N 0.640 116.466 115.700 0.211 0.000 2.693 59 S HA 0.322 4.792 4.470 0.000 0.000 0.276 59 S C 0.868 175.438 174.600 -0.049 0.000 1.192 59 S CA -0.715 57.547 58.200 0.104 0.000 0.994 59 S CB 1.654 64.874 63.200 0.033 0.000 1.012 59 S HN 0.722 nan 8.310 nan 0.000 0.550 60 R N 0.527 120.715 120.500 -0.519 0.000 2.091 60 R HA -0.166 4.174 4.340 0.000 0.000 0.238 60 R C 2.196 178.356 176.300 -0.233 0.000 1.136 60 R CA 1.920 57.518 56.100 -0.836 0.000 0.959 60 R CB -0.413 29.319 30.300 -0.947 0.000 0.856 60 R HN 0.934 nan 8.270 nan 0.000 0.437 61 E N 0.040 120.154 120.200 -0.144 0.000 2.107 61 E HA -0.178 4.172 4.350 0.000 0.000 0.191 61 E C 1.136 177.735 176.600 -0.001 0.000 0.982 61 E CA 1.298 57.665 56.400 -0.055 0.000 0.809 61 E CB 0.003 29.676 29.700 -0.046 0.000 0.756 61 E HN 0.352 nan 8.360 nan 0.000 0.459 62 D N 0.391 120.805 120.400 0.022 0.000 2.133 62 D HA -0.163 4.477 4.640 0.000 0.000 0.195 62 D C 2.057 178.409 176.300 0.085 0.000 0.997 62 D CA 1.238 55.266 54.000 0.048 0.000 0.840 62 D CB -0.033 40.814 40.800 0.078 0.000 0.947 62 D HN 0.153 nan 8.370 nan 0.000 0.452 63 V N 1.252 121.263 119.914 0.161 0.000 2.273 63 V HA -0.161 3.959 4.120 0.000 0.000 0.242 63 V C 2.255 178.448 176.094 0.164 0.000 1.035 63 V CA 1.454 63.907 62.300 0.255 0.000 1.013 63 V CB -0.437 31.635 31.823 0.415 0.000 0.652 63 V HN 0.136 nan 8.190 nan 0.000 0.452 64 E N -0.289 119.976 120.200 0.109 0.000 2.338 64 E HA -0.079 4.271 4.350 0.000 0.000 0.197 64 E C 1.934 178.554 176.600 0.032 0.000 1.007 64 E CA 0.938 57.371 56.400 0.056 0.000 0.849 64 E CB 0.065 29.780 29.700 0.025 0.000 0.774 64 E HN 0.524 nan 8.360 nan 0.000 0.506 65 L N -1.040 120.203 121.223 0.032 0.000 2.624 65 L HA 0.131 4.471 4.340 0.000 0.000 0.222 65 L C 0.973 177.854 176.870 0.019 0.000 1.046 65 L CA 0.353 55.203 54.840 0.016 0.000 0.872 65 L CB 0.264 42.323 42.059 -0.001 0.000 1.190 65 L HN -0.069 nan 8.230 nan 0.000 0.487 66 N N -0.798 117.916 118.700 0.023 0.000 2.275 66 N HA 0.077 4.817 4.740 0.000 0.000 0.236 66 N C 0.991 176.477 175.510 -0.041 0.000 1.154 66 N CA -0.181 52.861 53.050 -0.013 0.000 0.866 66 N CB 0.470 38.938 38.487 -0.033 0.000 1.093 66 N HN 0.043 nan 8.380 nan 0.000 0.515 67 F N 2.837 122.702 119.950 -0.142 0.000 2.095 67 F HA -0.216 4.311 4.527 0.000 0.000 0.298 67 F C 2.479 178.139 175.800 -0.233 0.000 1.104 67 F CA 1.560 59.422 58.000 -0.231 0.000 1.232 67 F CB 0.202 39.066 39.000 -0.227 0.000 0.987 67 F HN 0.180 nan 8.300 nan 0.000 0.475 68 E N -0.301 119.887 120.200 -0.020 0.000 2.516 68 E HA -0.158 4.193 4.350 0.000 0.000 0.199 68 E C 0.941 177.447 176.600 -0.157 0.000 1.069 68 E CA 1.261 57.606 56.400 -0.091 0.000 0.876 68 E CB -0.947 28.752 29.700 -0.001 0.000 0.843 68 E HN 0.625 nan 8.360 nan 0.000 0.530 69 N N 0.037 118.634 118.700 -0.172 0.000 2.454 69 N HA 0.212 4.952 4.740 0.000 0.000 0.177 69 N C 1.816 177.200 175.510 -0.210 0.000 1.049 69 N CA 0.100 53.059 53.050 -0.152 0.000 0.887 69 N CB 0.390 38.818 38.487 -0.098 0.000 1.095 69 N HN 0.046 nan 8.380 nan 0.000 0.446 70 I N -0.072 120.312 120.570 -0.309 0.000 2.512 70 I HA -0.038 4.132 4.170 0.000 0.000 0.247 70 I C 1.681 177.426 176.117 -0.620 0.000 1.094 70 I CA 0.663 61.739 61.300 -0.374 0.000 1.427 70 I CB 0.144 37.922 38.000 -0.370 0.000 1.149 70 I HN -0.066 nan 8.210 nan 0.000 0.438 71 V N 0.678 120.010 119.914 -0.970 0.000 2.436 71 V HA -0.057 4.063 4.120 0.000 0.000 0.240 71 V C 2.288 177.964 176.094 -0.696 0.000 1.040 71 V CA 0.787 62.363 62.300 -1.205 0.000 1.052 71 V CB -0.281 30.417 31.823 -1.875 0.000 0.707 71 V HN 0.268 nan 8.190 nan 0.000 0.469 72 L N 0.611 121.456 121.223 -0.630 0.000 2.043 72 L HA -0.148 4.192 4.340 0.000 0.000 0.212 72 L C 0.105 176.846 176.870 -0.215 0.000 1.075 72 L CA 1.964 56.611 54.840 -0.321 0.000 0.752 72 L CB -2.232 39.705 42.059 -0.205 0.000 0.891 72 L HN 0.377 nan 8.230 nan 0.000 0.432 73 P HA -0.198 nan 4.420 nan 0.000 0.215 73 P C 1.996 179.210 177.300 -0.144 0.000 1.157 73 P CA 1.515 64.522 63.100 -0.154 0.000 0.874 73 P CB -0.041 31.567 31.700 -0.154 0.000 0.790 74 L N -1.292 119.818 121.223 -0.189 0.000 2.275 74 L HA -0.093 4.247 4.340 0.000 0.000 0.215 74 L C 2.456 179.275 176.870 -0.085 0.000 1.119 74 L CA 1.173 55.897 54.840 -0.194 0.000 0.790 74 L CB -0.965 40.877 42.059 -0.362 0.000 0.919 74 L HN -0.048 nan 8.230 nan 0.000 0.443 75 A N -0.743 122.026 122.820 -0.085 0.000 2.014 75 A HA -0.113 4.207 4.320 0.000 0.000 0.218 75 A C 2.219 179.788 177.584 -0.025 0.000 1.163 75 A CA 0.913 52.926 52.037 -0.040 0.000 0.652 75 A CB -0.172 18.785 19.000 -0.071 0.000 0.808 75 A HN 0.093 nan 8.150 nan 0.000 0.449 76 K N -0.494 119.883 120.400 -0.039 0.000 2.442 76 K HA -0.051 4.269 4.320 0.000 0.000 0.198 76 K C 0.970 177.567 176.600 -0.005 0.000 1.042 76 K CA 0.901 57.174 56.287 -0.023 0.000 0.958 76 K CB 0.157 32.637 32.500 -0.033 0.000 0.766 76 K HN 0.425 nan 8.250 nan 0.000 0.474 77 E N -0.647 119.556 120.200 0.006 0.000 2.357 77 E HA 0.136 4.486 4.350 0.000 0.000 0.202 77 E C 0.331 176.965 176.600 0.058 0.000 0.855 77 E CA 0.342 56.760 56.400 0.029 0.000 1.048 77 E CB 0.142 29.859 29.700 0.030 0.000 1.037 77 E HN 0.119 nan 8.360 nan 0.000 0.499 78 N N 0.983 119.734 118.700 0.084 0.000 2.563 78 N HA 0.220 4.960 4.740 0.000 0.000 0.288 78 N C -0.945 174.635 175.510 0.116 0.000 1.246 78 N CA -0.388 52.746 53.050 0.141 0.000 0.946 78 N CB 0.796 39.463 38.487 0.299 0.000 1.213 78 N HN -0.156 nan 8.380 nan 0.000 0.578 79 D N 0.316 120.798 120.400 0.137 0.000 2.317 79 D HA 0.391 5.031 4.640 0.000 0.000 0.234 79 D C -0.724 175.689 176.300 0.190 0.000 1.112 79 D CA -0.085 53.995 54.000 0.134 0.000 0.840 79 D CB 1.088 41.980 40.800 0.152 0.000 1.078 79 D HN 0.017 nan 8.370 nan 0.000 0.486 80 V N 1.378 121.393 119.914 0.169 0.000 2.715 80 V HA 0.863 4.983 4.120 0.000 0.000 0.310 80 V C -0.048 176.186 176.094 0.234 0.000 1.054 80 V CA -0.963 61.469 62.300 0.221 0.000 0.928 80 V CB 1.863 33.802 31.823 0.193 0.000 1.007 80 V HN 0.625 nan 8.190 nan 0.000 0.437 81 A N 3.242 126.219 122.820 0.262 0.000 2.365 81 A HA 0.863 5.184 4.320 0.000 0.000 0.318 81 A C -1.426 176.332 177.584 0.290 0.000 1.091 81 A CA -0.399 51.787 52.037 0.249 0.000 0.763 81 A CB 1.262 20.369 19.000 0.179 0.000 1.248 81 A HN 0.790 nan 8.150 nan 0.000 0.442 82 F N 3.673 123.632 119.950 0.015 0.000 2.434 82 F HA 0.601 5.128 4.527 0.000 0.000 0.355 82 F C -0.955 174.833 175.800 -0.020 0.000 1.115 82 F CA -1.187 56.812 58.000 -0.002 0.000 1.010 82 F CB 0.770 39.682 39.000 -0.146 0.000 1.234 82 F HN 0.467 nan 8.300 nan 0.000 0.439 83 L N 5.227 126.232 121.223 -0.363 0.000 2.357 83 L HA 0.712 5.052 4.340 0.000 0.000 0.273 83 L C 0.235 176.674 176.870 -0.718 0.000 1.080 83 L CA -0.603 53.999 54.840 -0.396 0.000 0.803 83 L CB 1.592 43.523 42.059 -0.213 0.000 1.174 83 L HN 0.710 nan 8.230 nan 0.000 0.443 84 T N -0.321 113.936 114.554 -0.496 0.000 2.868 84 T HA 0.575 4.925 4.350 0.000 0.000 0.306 84 T C -2.942 171.613 174.700 -0.242 0.000 1.224 84 T CA -2.035 59.772 62.100 -0.487 0.000 1.012 84 T CB 2.291 70.937 68.868 -0.371 0.000 1.221 84 T HN 0.174 nan 8.240 nan 0.000 0.499 85 P HA 0.450 nan 4.420 nan 0.000 0.272 85 P C 1.224 178.525 177.300 0.001 0.000 1.230 85 P CA 1.227 64.316 63.100 -0.019 0.000 0.788 85 P CB 0.078 31.799 31.700 0.035 0.000 0.949 86 G N 1.565 110.391 108.800 0.044 0.000 2.614 86 G HA2 -0.249 3.711 3.960 0.000 0.000 0.303 86 G HA3 -0.249 3.711 3.960 0.000 0.000 0.303 86 G C -0.421 174.514 174.900 0.058 0.000 1.270 86 G CA 0.255 45.392 45.100 0.062 0.000 0.988 86 G HN 0.695 nan 8.290 nan 0.000 0.551 87 D N 1.589 122.034 120.400 0.074 0.000 2.225 87 D HA 0.393 5.034 4.640 0.000 0.000 0.248 87 D C -0.631 175.712 176.300 0.070 0.000 1.096 87 D CA -1.408 52.649 54.000 0.095 0.000 0.863 87 D CB 1.668 42.550 40.800 0.136 0.000 1.156 87 D HN 0.060 nan 8.370 nan 0.000 0.450 88 P HA -0.091 nan 4.420 nan 0.000 0.219 88 P C 1.256 178.637 177.300 0.134 0.000 1.146 88 P CA 0.912 64.077 63.100 0.108 0.000 0.808 88 P CB 0.370 32.143 31.700 0.121 0.000 0.779 89 L N -1.810 119.443 121.223 0.051 0.000 2.693 89 L HA 0.161 4.501 4.340 0.000 0.000 0.235 89 L C 0.568 177.406 176.870 -0.053 0.000 1.127 89 L CA -0.166 54.670 54.840 -0.007 0.000 0.914 89 L CB 0.372 42.409 42.059 -0.036 0.000 1.193 89 L HN -0.295 nan 8.230 nan 0.000 0.502 90 V N 1.668 121.555 119.914 -0.045 0.000 2.385 90 V HA 0.406 4.526 4.120 0.000 0.000 0.269 90 V C 0.996 176.971 176.094 -0.198 0.000 1.043 90 V CA -0.049 62.186 62.300 -0.108 0.000 0.906 90 V CB 0.724 32.523 31.823 -0.039 0.000 0.995 90 V HN 0.418 nan 8.190 nan 0.000 0.467 91 A N 3.785 126.439 122.820 -0.276 0.000 2.791 91 A HA -0.131 4.189 4.320 0.000 0.000 0.292 91 A C 0.636 178.012 177.584 -0.347 0.000 1.487 91 A CA 1.167 52.950 52.037 -0.424 0.000 0.760 91 A CB -1.960 16.468 19.000 -0.954 0.000 1.031 91 A HN 1.451 nan 8.150 nan 0.000 0.503 92 T N -4.395 109.995 114.554 -0.274 0.000 2.804 92 T HA 0.759 5.109 4.350 0.000 0.000 0.290 92 T C 0.417 174.960 174.700 -0.262 0.000 1.099 92 T CA 0.420 62.319 62.100 -0.336 0.000 1.011 92 T CB 1.579 70.126 68.868 -0.535 0.000 1.291 92 T HN 1.411 nan 8.240 nan 0.000 0.523 93 T N -1.634 112.745 114.554 -0.293 0.000 3.248 93 T HA 0.248 4.599 4.350 0.000 0.000 0.271 93 T C 0.734 175.384 174.700 -0.083 0.000 1.005 93 T CA -0.380 61.629 62.100 -0.152 0.000 0.902 93 T CB -0.527 68.284 68.868 -0.096 0.000 1.102 93 T HN 0.659 nan 8.240 nan 0.000 0.548 94 H N 1.483 120.505 119.070 -0.079 0.000 2.462 94 H HA 0.282 4.838 4.556 0.000 0.000 0.292 94 H C 2.535 177.717 175.328 -0.244 0.000 1.049 94 H CA 0.871 56.859 56.048 -0.100 0.000 1.334 94 H CB -0.519 29.255 29.762 0.020 0.000 1.404 94 H HN 0.594 nan 8.280 nan 0.000 0.544 95 A N 1.208 123.962 122.820 -0.110 0.000 1.997 95 A HA -0.226 4.094 4.320 0.000 0.000 0.221 95 A C 2.341 179.811 177.584 -0.190 0.000 1.172 95 A CA 1.808 53.720 52.037 -0.207 0.000 0.645 95 A CB -0.342 18.570 19.000 -0.147 0.000 0.813 95 A HN 0.361 nan 8.150 nan 0.000 0.454 96 E N 0.110 120.232 120.200 -0.129 0.000 2.204 96 E HA -0.123 4.227 4.350 0.000 0.000 0.194 96 E C 1.701 178.227 176.600 -0.123 0.000 0.989 96 E CA 0.888 57.224 56.400 -0.106 0.000 0.824 96 E CB -0.184 29.470 29.700 -0.077 0.000 0.756 96 E HN 0.716 nan 8.360 nan 0.000 0.477 97 L N -0.014 121.102 121.223 -0.178 0.000 2.478 97 L HA -0.004 4.336 4.340 0.000 0.000 0.223 97 L C 2.560 179.392 176.870 -0.064 0.000 1.140 97 L CA 0.274 54.977 54.840 -0.228 0.000 0.842 97 L CB -0.229 41.506 42.059 -0.539 0.000 0.953 97 L HN -0.057 nan 8.230 nan 0.000 0.452 98 R N 0.537 120.953 120.500 -0.140 0.000 2.075 98 R HA -0.065 4.275 4.340 0.000 0.000 0.232 98 R C 2.249 178.535 176.300 -0.023 0.000 1.126 98 R CA 1.272 57.329 56.100 -0.071 0.000 0.963 98 R CB -0.299 29.866 30.300 -0.224 0.000 0.858 98 R HN 0.358 nan 8.270 nan 0.000 0.435 99 I N 0.464 121.001 120.570 -0.054 0.000 2.361 99 I HA -0.266 3.904 4.170 0.000 0.000 0.251 99 I C 2.385 178.496 176.117 -0.010 0.000 1.133 99 I CA 1.307 62.586 61.300 -0.034 0.000 1.413 99 I CB -0.281 37.694 38.000 -0.043 0.000 1.073 99 I HN 0.147 nan 8.210 nan 0.000 0.424 100 R N 0.869 121.369 120.500 0.001 0.000 2.075 100 R HA -0.078 4.263 4.340 0.000 0.000 0.232 100 R C 2.539 178.872 176.300 0.055 0.000 1.126 100 R CA 1.345 57.462 56.100 0.030 0.000 0.963 100 R CB -0.443 29.890 30.300 0.054 0.000 0.858 100 R HN 0.340 nan 8.270 nan 0.000 0.435 101 A N 1.862 124.736 122.820 0.090 0.000 1.883 101 A HA -0.249 4.071 4.320 0.000 0.000 0.217 101 A C 2.105 179.710 177.584 0.035 0.000 1.186 101 A CA 1.659 53.753 52.037 0.094 0.000 0.624 101 A CB -0.476 18.618 19.000 0.156 0.000 0.822 101 A HN 0.228 nan 8.150 nan 0.000 0.444 102 K N -0.397 120.013 120.400 0.018 0.000 2.032 102 K HA -0.173 4.147 4.320 0.000 0.000 0.209 102 K C 2.142 178.737 176.600 -0.007 0.000 1.048 102 K CA 1.633 57.916 56.287 -0.006 0.000 0.927 102 K CB -0.206 32.282 32.500 -0.019 0.000 0.712 102 K HN 0.446 nan 8.250 nan 0.000 0.441 103 R N -0.482 120.016 120.500 -0.003 0.000 2.293 103 R HA -0.054 4.286 4.340 0.000 0.000 0.219 103 R C 1.580 177.876 176.300 -0.007 0.000 1.091 103 R CA 0.822 56.918 56.100 -0.006 0.000 1.004 103 R CB 0.007 30.304 30.300 -0.006 0.000 0.865 103 R HN 0.185 nan 8.270 nan 0.000 0.469 104 A N -0.049 122.768 122.820 -0.004 0.000 2.387 104 A HA 0.318 4.638 4.320 0.000 0.000 0.234 104 A C 1.136 178.711 177.584 -0.015 0.000 1.253 104 A CA 0.360 52.390 52.037 -0.012 0.000 0.894 104 A CB 0.255 19.246 19.000 -0.015 0.000 0.963 104 A HN 0.322 nan 8.150 nan 0.000 0.508 105 G N -0.775 108.018 108.800 -0.012 0.000 2.198 105 G HA2 -0.160 3.800 3.960 0.000 0.000 0.257 105 G HA3 -0.160 3.800 3.960 0.000 0.000 0.257 105 G C -0.062 174.830 174.900 -0.014 0.000 1.042 105 G CA 0.320 45.412 45.100 -0.013 0.000 0.791 105 G HN 0.901 nan 8.290 nan 0.000 0.502 106 V N 0.006 119.912 119.914 -0.012 0.000 2.448 106 V HA 0.433 4.553 4.120 0.000 0.000 0.295 106 V C 0.515 176.599 176.094 -0.016 0.000 1.025 106 V CA -0.950 61.342 62.300 -0.012 0.000 0.859 106 V CB 1.867 33.683 31.823 -0.011 0.000 0.988 106 V HN 0.398 nan 8.190 nan 0.000 0.431 107 E N 2.467 122.652 120.200 -0.026 0.000 2.338 107 E HA 0.439 4.789 4.350 0.000 0.000 0.272 107 E C -0.137 176.417 176.600 -0.077 0.000 1.029 107 E CA -0.082 56.270 56.400 -0.080 0.000 0.872 107 E CB 1.142 30.812 29.700 -0.050 0.000 1.015 107 E HN 0.859 nan 8.360 nan 0.000 0.417 108 S N 2.668 118.280 115.700 -0.146 0.000 2.566 108 S HA 0.597 5.067 4.470 0.000 0.000 0.298 108 S C -1.162 173.363 174.600 -0.124 0.000 1.083 108 S CA -0.784 57.431 58.200 0.026 0.000 0.978 108 S CB 0.890 64.270 63.200 0.301 0.000 1.073 108 S HN 0.393 nan 8.310 nan 0.000 0.491 109 Y N -0.272 120.105 120.300 0.129 0.000 2.545 109 Y HA 0.641 5.191 4.550 0.000 0.000 0.348 109 Y C -0.599 175.479 175.900 0.298 0.000 1.002 109 Y CA -1.076 57.135 58.100 0.185 0.000 1.039 109 Y CB 2.258 40.851 38.460 0.222 0.000 1.271 109 Y HN 0.611 nan 8.280 nan 0.000 0.467 110 V N 4.623 124.730 119.914 0.320 0.000 2.495 110 V HA 0.448 4.569 4.120 0.000 0.000 0.298 110 V C -0.730 175.344 176.094 -0.034 0.000 1.031 110 V CA -0.738 61.633 62.300 0.119 0.000 0.871 110 V CB 1.601 33.355 31.823 -0.115 0.000 0.988 110 V HN 0.460 nan 8.190 nan 0.000 0.432 111 I N 4.360 124.907 120.570 -0.037 0.000 2.382 111 I HA 0.437 4.607 4.170 0.000 0.000 0.286 111 I C 0.281 176.324 176.117 -0.123 0.000 1.002 111 I CA -0.522 60.740 61.300 -0.064 0.000 1.135 111 I CB 1.023 39.024 38.000 0.001 0.000 1.288 111 I HN 0.593 nan 8.210 nan 0.000 0.448 112 H N 4.292 123.408 119.070 0.076 0.000 2.603 112 H HA 0.707 5.263 4.556 0.000 0.000 0.370 112 H C -0.013 175.344 175.328 0.047 0.000 1.225 112 H CA -0.294 55.789 56.048 0.059 0.000 1.410 112 H CB 1.786 31.578 29.762 0.051 0.000 1.495 112 H HN 0.744 nan 8.280 nan 0.000 0.602 113 A N 1.725 124.657 122.820 0.186 0.000 2.593 113 A HA 0.444 4.764 4.320 0.000 0.000 0.290 113 A C -2.684 174.963 177.584 0.106 0.000 1.126 113 A CA -1.672 50.434 52.037 0.115 0.000 0.695 113 A CB 0.988 20.035 19.000 0.079 0.000 1.290 113 A HN 0.415 nan 8.150 nan 0.000 0.414 114 P HA 0.178 nan 4.420 nan 0.000 0.262 114 P C -0.210 177.140 177.300 0.083 0.000 1.182 114 P CA 0.595 63.737 63.100 0.071 0.000 0.761 114 P CB 0.855 32.590 31.700 0.058 0.000 0.795 115 S N 2.422 118.176 115.700 0.090 0.000 2.568 115 S HA 0.320 4.790 4.470 0.000 0.000 0.302 115 S C 1.037 175.707 174.600 0.118 0.000 1.082 115 S CA -0.783 57.487 58.200 0.118 0.000 1.009 115 S CB 0.762 64.051 63.200 0.148 0.000 1.069 115 S HN 0.255 nan 8.310 nan 0.000 0.500 116 I N 3.767 124.429 120.570 0.152 0.000 2.454 116 I HA -0.026 4.144 4.170 0.000 0.000 0.254 116 I C 1.617 177.784 176.117 0.082 0.000 1.156 116 I CA 1.564 62.937 61.300 0.122 0.000 1.433 116 I CB -0.660 37.454 38.000 0.190 0.000 1.082 116 I HN 0.888 nan 8.210 nan 0.000 0.432 117 Y N 0.762 121.084 120.300 0.036 0.000 2.224 117 Y HA -0.261 4.289 4.550 0.000 0.000 0.289 117 Y C 2.730 178.539 175.900 -0.152 0.000 1.146 117 Y CA 1.915 59.987 58.100 -0.047 0.000 1.182 117 Y CB -0.360 38.136 38.460 0.059 0.000 0.983 117 Y HN 0.412 nan 8.280 nan 0.000 0.524 118 S N -1.142 114.526 115.700 -0.053 0.000 2.492 118 S HA 0.190 4.660 4.470 0.000 0.000 0.218 118 S C 1.943 176.448 174.600 -0.160 0.000 1.016 118 S CA 0.179 58.289 58.200 -0.149 0.000 0.916 118 S CB -0.363 62.819 63.200 -0.030 0.000 0.791 118 S HN 0.337 nan 8.310 nan 0.000 0.513 119 A N 1.943 124.700 122.820 -0.105 0.000 2.248 119 A HA 0.194 4.514 4.320 0.000 0.000 0.210 119 A C 2.129 179.627 177.584 -0.143 0.000 1.174 119 A CA 1.029 53.012 52.037 -0.090 0.000 0.750 119 A CB -1.001 17.976 19.000 -0.038 0.000 0.780 119 A HN 1.017 nan 8.150 nan 0.000 0.478 120 V N -2.636 117.125 119.914 -0.255 0.000 3.141 120 V HA 0.011 4.131 4.120 0.000 0.000 0.265 120 V C 2.040 177.998 176.094 -0.227 0.000 1.126 120 V CA 1.434 63.562 62.300 -0.287 0.000 1.141 120 V CB -1.475 30.008 31.823 -0.568 0.000 0.743 120 V HN 0.352 nan 8.190 nan 0.000 0.492 121 G N 0.378 109.048 108.800 -0.216 0.000 2.470 121 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 121 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 121 G C 1.459 176.256 174.900 -0.171 0.000 1.121 121 G CA 0.891 45.891 45.100 -0.167 0.000 0.766 121 G HN 0.582 nan 8.290 nan 0.000 0.553 122 I N 1.884 122.381 120.570 -0.122 0.000 3.176 122 I HA -0.098 4.072 4.170 0.000 0.000 0.275 122 I C 2.691 178.775 176.117 -0.055 0.000 1.298 122 I CA 1.514 62.775 61.300 -0.067 0.000 1.445 122 I CB 0.060 38.051 38.000 -0.015 0.000 1.075 122 I HN 0.285 nan 8.210 nan 0.000 0.482 123 T N -2.815 111.665 114.554 -0.123 0.000 3.088 123 T HA 0.181 4.531 4.350 0.000 0.000 0.259 123 T C 1.564 176.092 174.700 -0.286 0.000 1.122 123 T CA 0.583 62.640 62.100 -0.072 0.000 1.095 123 T CB 0.253 69.078 68.868 -0.071 0.000 0.930 123 T HN 0.504 nan 8.240 nan 0.000 0.508 124 G N 1.095 109.464 108.800 -0.718 0.000 2.195 124 G HA2 -0.197 3.763 3.960 0.000 0.000 0.246 124 G HA3 -0.197 3.763 3.960 0.000 0.000 0.246 124 G C -0.059 174.560 174.900 -0.468 0.000 0.984 124 G CA -0.015 44.427 45.100 -1.097 0.000 0.633 124 G HN 0.612 nan 8.290 nan 0.000 0.525 125 L N 2.421 123.468 121.223 -0.293 0.000 2.319 125 L HA 0.396 4.736 4.340 0.000 0.000 0.280 125 L C 0.649 177.512 176.870 -0.012 0.000 1.099 125 L CA -1.240 53.463 54.840 -0.228 0.000 0.828 125 L CB 0.515 42.414 42.059 -0.267 0.000 1.150 125 L HN 0.115 nan 8.230 nan 0.000 0.442 126 H N 4.074 123.121 119.070 -0.039 0.000 3.107 126 H HA -0.057 4.499 4.556 0.000 0.000 0.301 126 H C 0.957 176.271 175.328 -0.025 0.000 0.981 126 H CA 0.273 56.252 56.048 -0.115 0.000 1.443 126 H CB 0.799 30.322 29.762 -0.399 0.000 1.479 126 H HN 0.620 nan 8.280 nan 0.000 0.564 127 I N 4.114 124.772 120.570 0.147 0.000 2.454 127 I HA -0.306 3.864 4.170 0.000 0.000 0.254 127 I C 1.828 178.028 176.117 0.137 0.000 1.156 127 I CA 0.972 62.328 61.300 0.094 0.000 1.433 127 I CB -0.046 37.899 38.000 -0.092 0.000 1.082 127 I HN 0.634 nan 8.210 nan 0.000 0.432 128 Y N 0.084 120.451 120.300 0.111 0.000 2.509 128 Y HA 0.016 4.566 4.550 0.000 0.000 0.293 128 Y C 1.835 177.788 175.900 0.088 0.000 1.133 128 Y CA 0.634 58.777 58.100 0.071 0.000 1.283 128 Y CB -0.907 37.559 38.460 0.009 0.000 1.001 128 Y HN -0.032 nan 8.280 nan 0.000 0.555 129 K N 0.117 120.209 120.400 -0.513 0.000 2.487 129 K HA 0.094 4.414 4.320 0.000 0.000 0.192 129 K C -0.767 175.632 176.600 -0.336 0.000 1.027 129 K CA -0.207 55.779 56.287 -0.502 0.000 1.054 129 K CB -0.113 31.914 32.500 -0.788 0.000 0.824 129 K HN 0.122 nan 8.250 nan 0.000 0.510 130 F N 0.655 120.501 119.950 -0.174 0.000 2.412 130 F HA 0.201 4.728 4.527 0.000 0.000 0.348 130 F C 1.427 177.200 175.800 -0.044 0.000 1.102 130 F CA -0.281 57.668 58.000 -0.085 0.000 1.196 130 F CB 0.952 39.889 39.000 -0.105 0.000 1.144 130 F HN -0.033 nan 8.300 nan 0.000 0.541 131 G N 2.294 111.142 108.800 0.079 0.000 2.782 131 G HA2 0.217 4.177 3.960 0.000 0.000 0.201 131 G HA3 0.217 4.177 3.960 0.000 0.000 0.201 131 G C -0.719 174.271 174.900 0.149 0.000 1.374 131 G CA -0.815 44.334 45.100 0.083 0.000 1.039 131 G HN 0.548 nan 8.290 nan 0.000 0.576 132 K N -0.051 120.417 120.400 0.115 0.000 2.485 132 K HA 0.199 4.519 4.320 0.000 0.000 0.277 132 K C -0.063 176.634 176.600 0.161 0.000 0.990 132 K CA 0.070 56.438 56.287 0.135 0.000 0.994 132 K CB 0.134 32.693 32.500 0.097 0.000 0.906 132 K HN 0.297 nan 8.250 nan 0.000 0.488 133 S N 0.946 116.770 115.700 0.206 0.000 2.713 133 S HA 0.787 5.257 4.470 0.000 0.000 0.283 133 S C -0.894 173.833 174.600 0.212 0.000 1.161 133 S CA -0.645 57.684 58.200 0.215 0.000 0.999 133 S CB 1.739 65.127 63.200 0.313 0.000 1.039 133 S HN 0.791 nan 8.310 nan 0.000 0.548 134 A N 0.567 123.514 122.820 0.211 0.000 2.599 134 A HA 0.754 5.074 4.320 0.000 0.000 0.290 134 A C -1.072 176.666 177.584 0.257 0.000 1.101 134 A CA -0.736 51.442 52.037 0.235 0.000 0.674 134 A CB 1.230 20.356 19.000 0.210 0.000 1.277 134 A HN 0.572 nan 8.150 nan 0.000 0.419 135 T N 0.974 115.663 114.554 0.225 0.000 2.807 135 T HA 0.510 4.860 4.350 0.000 0.000 0.279 135 T C -0.647 174.030 174.700 -0.037 0.000 0.993 135 T CA -0.310 61.876 62.100 0.143 0.000 0.970 135 T CB 1.301 70.254 68.868 0.142 0.000 0.950 135 T HN 0.610 nan 8.240 nan 0.000 0.441 136 V N 3.401 123.143 119.914 -0.286 0.000 2.372 136 V HA 0.543 4.663 4.120 0.000 0.000 0.261 136 V C 0.603 176.477 176.094 -0.366 0.000 1.055 136 V CA -0.612 61.258 62.300 -0.716 0.000 0.930 136 V CB 0.081 31.475 31.823 -0.716 0.000 1.031 136 V HN 1.061 nan 8.190 nan 0.000 0.479 137 A N 5.031 127.755 122.820 -0.161 0.000 2.303 137 A HA 0.724 5.044 4.320 0.000 0.000 0.317 137 A C -0.727 176.818 177.584 -0.064 0.000 1.149 137 A CA -0.505 51.501 52.037 -0.052 0.000 0.822 137 A CB 0.365 19.432 19.000 0.112 0.000 1.131 137 A HN 0.641 nan 8.150 nan 0.000 0.493 138 Y N 1.903 122.178 120.300 -0.042 0.000 2.526 138 Y HA 0.263 4.813 4.550 0.000 0.000 0.330 138 Y C -1.731 174.106 175.900 -0.105 0.000 1.156 138 Y CA -1.153 56.895 58.100 -0.087 0.000 1.419 138 Y CB -0.051 38.377 38.460 -0.052 0.000 1.250 138 Y HN 0.454 nan 8.280 nan 0.000 0.540 139 P HA 0.086 nan 4.420 nan 0.000 0.269 139 P C -0.910 176.414 177.300 0.040 0.000 1.209 139 P CA -0.166 62.839 63.100 -0.158 0.000 0.776 139 P CB 0.619 32.035 31.700 -0.474 0.000 0.876 140 E N 1.075 121.366 120.200 0.151 0.000 2.185 140 E HA 0.467 4.817 4.350 0.000 0.000 0.261 140 E C 0.771 177.466 176.600 0.159 0.000 0.879 140 E CA -0.234 56.251 56.400 0.142 0.000 0.756 140 E CB 0.861 30.658 29.700 0.163 0.000 1.152 140 E HN 0.637 nan 8.360 nan 0.000 0.416 141 G N 3.910 112.769 108.800 0.100 0.000 2.651 141 G HA2 -0.463 3.497 3.960 0.000 0.000 0.315 141 G HA3 -0.463 3.497 3.960 0.000 0.000 0.315 141 G C 0.660 175.651 174.900 0.151 0.000 1.258 141 G CA 0.824 45.986 45.100 0.103 0.000 1.002 141 G HN 0.708 nan 8.290 nan 0.000 0.551 142 N N -0.317 118.490 118.700 0.178 0.000 2.412 142 N HA 0.109 4.849 4.740 0.000 0.000 0.184 142 N C 0.583 176.271 175.510 0.297 0.000 1.101 142 N CA 0.185 53.355 53.050 0.201 0.000 0.881 142 N CB 0.304 38.886 38.487 0.159 0.000 0.969 142 N HN 0.516 nan 8.380 nan 0.000 0.459 143 W N 1.340 122.694 121.300 0.090 0.000 2.331 143 W HA 0.305 4.965 4.660 0.000 0.000 0.306 143 W C -1.589 175.028 176.519 0.164 0.000 1.162 143 W CA -0.522 56.888 57.345 0.108 0.000 1.232 143 W CB 0.306 29.806 29.460 0.067 0.000 1.235 143 W HN -0.127 nan 8.180 nan 0.000 0.479 144 F N 9.525 129.243 119.950 -0.386 0.000 2.359 144 F HA 0.376 4.903 4.527 0.000 0.000 0.369 144 F C -1.835 173.658 175.800 -0.513 0.000 1.084 144 F CA -2.885 54.928 58.000 -0.312 0.000 1.096 144 F CB 0.475 39.372 39.000 -0.170 0.000 1.335 144 F HN 0.138 nan 8.300 nan 0.000 0.457 145 P HA 0.146 nan 4.420 nan 0.000 0.266 145 P C 0.306 177.561 177.300 -0.074 0.000 1.195 145 P CA 0.315 63.324 63.100 -0.151 0.000 0.768 145 P CB 0.767 32.520 31.700 0.088 0.000 0.838 146 T N -3.643 110.736 114.554 -0.291 0.000 3.131 146 T HA 0.012 4.362 4.350 0.000 0.000 0.283 146 T C 1.477 175.865 174.700 -0.520 0.000 0.906 146 T CA 0.468 62.255 62.100 -0.520 0.000 0.882 146 T CB -0.709 67.947 68.868 -0.352 0.000 1.208 146 T HN 0.295 nan 8.240 nan 0.000 0.561 147 S N 2.471 118.003 115.700 -0.279 0.000 2.374 147 S HA -0.274 4.196 4.470 0.000 0.000 0.227 147 S C 1.959 176.529 174.600 -0.051 0.000 1.037 147 S CA 1.560 59.701 58.200 -0.099 0.000 1.024 147 S CB -1.409 61.803 63.200 0.019 0.000 0.861 147 S HN 0.820 nan 8.310 nan 0.000 0.456 148 Y N 0.305 120.660 120.300 0.093 0.000 2.384 148 Y HA -0.053 4.497 4.550 0.000 0.000 0.289 148 Y C 2.260 178.208 175.900 0.080 0.000 1.152 148 Y CA 0.475 58.621 58.100 0.076 0.000 1.258 148 Y CB -1.269 37.223 38.460 0.053 0.000 0.979 148 Y HN 0.333 nan 8.280 nan 0.000 0.549 149 Y N 1.822 121.989 120.300 -0.223 0.000 2.220 149 Y HA -0.126 4.424 4.550 0.000 0.000 0.291 149 Y C 1.728 177.612 175.900 -0.026 0.000 1.129 149 Y CA 1.818 59.867 58.100 -0.084 0.000 1.161 149 Y CB -0.375 37.959 38.460 -0.209 0.000 0.997 149 Y HN 0.105 nan 8.280 nan 0.000 0.522 150 D N -0.471 120.005 120.400 0.126 0.000 2.144 150 D HA -0.160 4.480 4.640 0.000 0.000 0.200 150 D C 2.422 178.727 176.300 0.008 0.000 0.978 150 D CA 1.395 55.435 54.000 0.067 0.000 0.833 150 D CB -0.426 40.419 40.800 0.074 0.000 0.961 150 D HN 0.318 nan 8.370 nan 0.000 0.470 151 V N 1.498 121.434 119.914 0.037 0.000 2.255 151 V HA -0.256 3.864 4.120 0.000 0.000 0.247 151 V C 2.556 178.654 176.094 0.005 0.000 1.051 151 V CA 1.309 63.635 62.300 0.044 0.000 1.018 151 V CB -0.463 31.416 31.823 0.093 0.000 0.641 151 V HN 0.173 nan 8.190 nan 0.000 0.445 152 I N -0.145 120.412 120.570 -0.022 0.000 2.208 152 I HA -0.314 3.856 4.170 0.000 0.000 0.245 152 I C 2.560 178.624 176.117 -0.088 0.000 1.097 152 I CA 2.099 63.366 61.300 -0.056 0.000 1.363 152 I CB -0.485 37.464 38.000 -0.083 0.000 1.051 152 I HN 0.299 nan 8.210 nan 0.000 0.413 153 K N 1.205 121.518 120.400 -0.144 0.000 2.002 153 K HA -0.276 4.044 4.320 0.000 0.000 0.209 153 K C 2.155 178.724 176.600 -0.052 0.000 1.048 153 K CA 1.950 58.166 56.287 -0.117 0.000 0.930 153 K CB -0.161 32.267 32.500 -0.121 0.000 0.714 153 K HN 0.300 nan 8.250 nan 0.000 0.438 154 E N 0.167 120.349 120.200 -0.030 0.000 2.038 154 E HA -0.241 4.109 4.350 0.000 0.000 0.195 154 E C 1.738 178.329 176.600 -0.016 0.000 1.000 154 E CA 1.541 57.934 56.400 -0.011 0.000 0.803 154 E CB -0.014 29.690 29.700 0.007 0.000 0.750 154 E HN 0.351 nan 8.360 nan 0.000 0.448 155 N N 0.436 119.124 118.700 -0.020 0.000 2.120 155 N HA -0.148 4.592 4.740 0.000 0.000 0.188 155 N C 1.688 177.167 175.510 -0.051 0.000 1.024 155 N CA 1.379 54.409 53.050 -0.033 0.000 0.852 155 N CB -0.522 37.944 38.487 -0.035 0.000 1.003 155 N HN 0.258 nan 8.380 nan 0.000 0.424 156 A N 1.052 123.844 122.820 -0.047 0.000 1.972 156 A HA -0.147 4.173 4.320 0.000 0.000 0.219 156 A C 2.138 179.698 177.584 -0.039 0.000 1.169 156 A CA 1.373 53.383 52.037 -0.045 0.000 0.635 156 A CB -0.549 18.428 19.000 -0.039 0.000 0.810 156 A HN 0.325 nan 8.150 nan 0.000 0.446 157 E N -0.386 119.795 120.200 -0.032 0.000 2.070 157 E HA -0.203 4.147 4.350 0.000 0.000 0.197 157 E C 1.901 178.486 176.600 -0.025 0.000 1.004 157 E CA 1.500 57.886 56.400 -0.023 0.000 0.805 157 E CB -0.076 29.614 29.700 -0.016 0.000 0.744 157 E HN 0.576 nan 8.360 nan 0.000 0.451 158 R N -1.234 119.248 120.500 -0.031 0.000 2.334 158 R HA 0.131 4.471 4.340 0.000 0.000 0.220 158 R C 0.958 177.228 176.300 -0.050 0.000 0.917 158 R CA 0.475 56.556 56.100 -0.031 0.000 1.073 158 R CB 0.666 30.951 30.300 -0.025 0.000 1.056 158 R HN 0.271 nan 8.270 nan 0.000 0.506 159 G N 1.373 110.135 108.800 -0.063 0.000 2.153 159 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 159 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 159 G C 0.042 174.836 174.900 -0.176 0.000 0.994 159 G CA 0.043 45.089 45.100 -0.089 0.000 0.698 159 G HN 0.184 nan 8.290 nan 0.000 0.521 160 L N 0.845 121.958 121.223 -0.183 0.000 2.343 160 L HA 0.546 4.886 4.340 0.000 0.000 0.275 160 L C 0.852 177.533 176.870 -0.315 0.000 1.056 160 L CA -1.481 53.174 54.840 -0.308 0.000 0.804 160 L CB 0.818 42.771 42.059 -0.177 0.000 1.203 160 L HN 0.105 nan 8.230 nan 0.000 0.440 161 H N 0.528 119.356 119.070 -0.404 0.000 2.615 161 H HA 0.272 4.828 4.556 0.000 0.000 0.363 161 H C -0.508 174.529 175.328 -0.486 0.000 1.148 161 H CA -0.277 55.404 56.048 -0.612 0.000 1.401 161 H CB 0.848 29.842 29.762 -1.278 0.000 1.461 161 H HN 0.436 nan 8.280 nan 0.000 0.588 162 T N 3.100 117.536 114.554 -0.196 0.000 2.812 162 T HA 0.266 4.616 4.350 0.000 0.000 0.282 162 T C -0.081 174.643 174.700 0.039 0.000 0.990 162 T CA -0.719 61.358 62.100 -0.038 0.000 0.960 162 T CB 1.179 70.041 68.868 -0.009 0.000 0.948 162 T HN 0.242 nan 8.240 nan 0.000 0.438 163 L N 4.892 126.216 121.223 0.168 0.000 2.275 163 L HA 0.614 4.954 4.340 0.000 0.000 0.288 163 L C -1.278 175.525 176.870 -0.112 0.000 1.046 163 L CA -0.366 54.518 54.840 0.073 0.000 0.805 163 L CB 0.317 42.369 42.059 -0.013 0.000 1.193 163 L HN 0.604 nan 8.230 nan 0.000 0.426 164 L N 6.320 127.448 121.223 -0.157 0.000 2.318 164 L HA 0.418 4.758 4.340 0.000 0.000 0.277 164 L C -0.680 176.097 176.870 -0.155 0.000 1.008 164 L CA -0.465 54.294 54.840 -0.133 0.000 0.846 164 L CB 0.795 42.789 42.059 -0.108 0.000 1.220 164 L HN 0.468 nan 8.230 nan 0.000 0.423 165 F N 3.223 123.176 119.950 0.005 0.000 2.506 165 F HA 0.249 4.776 4.527 0.000 0.000 0.351 165 F C 0.557 176.323 175.800 -0.058 0.000 1.136 165 F CA 0.054 58.053 58.000 -0.002 0.000 1.298 165 F CB 0.489 39.498 39.000 0.017 0.000 1.145 165 F HN 0.216 nan 8.300 nan 0.000 0.593 166 L N 2.034 123.341 121.223 0.139 0.000 2.334 166 L HA 0.312 4.652 4.340 0.000 0.000 0.275 166 L C 0.044 176.905 176.870 -0.015 0.000 1.036 166 L CA -1.098 53.737 54.840 -0.008 0.000 0.807 166 L CB 1.189 43.236 42.059 -0.020 0.000 1.231 166 L HN 0.490 nan 8.230 nan 0.000 0.438 167 D N 2.033 122.338 120.400 -0.158 0.000 2.378 167 D HA 0.335 4.976 4.640 0.000 0.000 0.238 167 D C -0.635 175.659 176.300 -0.010 0.000 1.180 167 D CA 0.395 54.315 54.000 -0.134 0.000 0.895 167 D CB 1.218 41.817 40.800 -0.335 0.000 1.192 167 D HN 0.407 nan 8.370 nan 0.000 0.438 168 I N 0.469 121.098 120.570 0.097 0.000 2.680 168 I HA 0.227 4.397 4.170 0.000 0.000 0.291 168 I C -1.581 174.607 176.117 0.119 0.000 1.244 168 I CA -0.691 60.697 61.300 0.147 0.000 1.042 168 I CB 1.475 39.620 38.000 0.241 0.000 1.277 168 I HN 0.037 nan 8.210 nan 0.000 0.423 169 K N 6.643 127.057 120.400 0.024 0.000 2.679 169 K HA 0.417 4.737 4.320 0.000 0.000 0.188 169 K C 0.574 177.119 176.600 -0.092 0.000 1.055 169 K CA -0.107 56.176 56.287 -0.005 0.000 1.006 169 K CB 1.505 33.987 32.500 -0.031 0.000 1.317 169 K HN 0.768 nan 8.250 nan 0.000 0.584 170 A N 1.566 124.392 122.820 0.009 0.000 1.948 170 A HA -0.208 4.112 4.320 0.000 0.000 0.220 170 A C 1.831 179.444 177.584 0.047 0.000 1.177 170 A CA 1.595 53.671 52.037 0.065 0.000 0.636 170 A CB -0.147 19.011 19.000 0.263 0.000 0.815 170 A HN 0.635 nan 8.150 nan 0.000 0.449 171 E N -0.643 119.580 120.200 0.038 0.000 2.204 171 E HA -0.136 4.214 4.350 0.000 0.000 0.194 171 E C 1.401 177.995 176.600 -0.010 0.000 0.989 171 E CA 1.112 57.527 56.400 0.026 0.000 0.824 171 E CB -0.055 29.651 29.700 0.012 0.000 0.756 171 E HN 0.607 nan 8.360 nan 0.000 0.477 172 K N -0.057 120.311 120.400 -0.054 0.000 2.358 172 K HA 0.188 4.508 4.320 0.000 0.000 0.197 172 K C -0.129 176.402 176.600 -0.115 0.000 1.025 172 K CA -0.147 56.093 56.287 -0.078 0.000 1.104 172 K CB 0.591 33.030 32.500 -0.101 0.000 0.855 172 K HN -0.057 nan 8.250 nan 0.000 0.531 173 R N 0.595 121.005 120.500 -0.150 0.000 3.525 173 R HA -0.168 4.172 4.340 0.000 0.000 0.276 173 R C -0.748 175.264 176.300 -0.480 0.000 1.116 173 R CA 0.733 56.703 56.100 -0.218 0.000 0.745 173 R CB -1.991 28.308 30.300 -0.001 0.000 1.185 173 R HN 0.284 nan 8.270 nan 0.000 0.454 174 M N 0.701 119.926 119.600 -0.626 0.000 2.205 174 M HA 0.363 4.843 4.480 0.000 0.000 0.344 174 M C -0.850 175.076 176.300 -0.625 0.000 1.085 174 M CA -0.308 54.721 55.300 -0.452 0.000 1.001 174 M CB 1.367 33.834 32.600 -0.221 0.000 1.626 174 M HN -0.031 nan 8.290 nan 0.000 0.442 175 Y N 2.695 123.078 120.300 0.138 0.000 2.349 175 Y HA 0.387 4.937 4.550 0.000 0.000 0.324 175 Y C -0.035 175.901 175.900 0.061 0.000 1.005 175 Y CA -0.881 57.273 58.100 0.091 0.000 1.240 175 Y CB 1.348 39.825 38.460 0.028 0.000 1.117 175 Y HN 0.651 nan 8.280 nan 0.000 0.463 176 M N 4.705 124.378 119.600 0.121 0.000 2.327 176 M HA 0.089 4.569 4.480 0.000 0.000 0.353 176 M C 0.244 176.518 176.300 -0.043 0.000 1.539 176 M CA 0.406 55.683 55.300 -0.038 0.000 1.039 176 M CB 0.354 32.703 32.600 -0.417 0.000 1.967 176 M HN 0.884 nan 8.290 nan 0.000 0.459 177 T N 2.517 117.068 114.554 -0.006 0.000 2.788 177 T HA 0.511 4.861 4.350 0.000 0.000 0.280 177 T C 1.028 175.822 174.700 0.156 0.000 0.984 177 T CA -0.374 61.733 62.100 0.011 0.000 0.972 177 T CB 1.071 70.020 68.868 0.136 0.000 1.039 177 T HN 0.741 nan 8.240 nan 0.000 0.530 178 A N 0.819 123.869 122.820 0.383 0.000 1.930 178 A HA -0.007 4.313 4.320 0.000 0.000 0.215 178 A C 2.173 179.872 177.584 0.190 0.000 1.176 178 A CA 1.308 53.449 52.037 0.172 0.000 0.632 178 A CB -1.330 17.644 19.000 -0.043 0.000 0.819 178 A HN 0.901 nan 8.150 nan 0.000 0.445 179 N N 0.198 119.091 118.700 0.322 0.000 2.037 179 N HA -0.224 4.516 4.740 0.000 0.000 0.196 179 N C 1.684 177.305 175.510 0.185 0.000 1.034 179 N CA 1.918 55.138 53.050 0.283 0.000 0.861 179 N CB -0.298 38.356 38.487 0.279 0.000 1.039 179 N HN 0.657 nan 8.380 nan 0.000 0.427 180 E N -0.108 120.180 120.200 0.147 0.000 2.110 180 E HA -0.124 4.226 4.350 0.000 0.000 0.193 180 E C 1.957 178.583 176.600 0.044 0.000 0.988 180 E CA 1.100 57.562 56.400 0.102 0.000 0.804 180 E CB -0.082 29.675 29.700 0.096 0.000 0.745 180 E HN 0.464 nan 8.360 nan 0.000 0.458 181 A N 0.299 123.116 122.820 -0.004 0.000 1.969 181 A HA -0.149 4.171 4.320 0.000 0.000 0.218 181 A C 2.071 179.620 177.584 -0.058 0.000 1.169 181 A CA 1.102 53.081 52.037 -0.098 0.000 0.635 181 A CB -0.323 18.595 19.000 -0.137 0.000 0.810 181 A HN 0.184 nan 8.150 nan 0.000 0.445 182 M N -0.719 118.921 119.600 0.066 0.000 2.229 182 M HA -0.112 4.369 4.480 0.000 0.000 0.264 182 M C 1.928 178.369 176.300 0.234 0.000 1.063 182 M CA 1.087 56.509 55.300 0.203 0.000 1.114 182 M CB -0.317 32.474 32.600 0.318 0.000 1.387 182 M HN 0.370 nan 8.290 nan 0.000 0.420 183 E N 0.690 120.996 120.200 0.177 0.000 2.047 183 E HA -0.117 4.233 4.350 0.000 0.000 0.191 183 E C 2.105 178.821 176.600 0.192 0.000 0.987 183 E CA 1.178 57.688 56.400 0.182 0.000 0.799 183 E CB -0.461 29.331 29.700 0.154 0.000 0.752 183 E HN 0.514 nan 8.360 nan 0.000 0.449 184 L N 0.602 121.923 121.223 0.163 0.000 2.079 184 L HA -0.186 4.154 4.340 0.000 0.000 0.210 184 L C 2.605 179.653 176.870 0.297 0.000 1.081 184 L CA 0.760 55.749 54.840 0.249 0.000 0.752 184 L CB -0.295 41.846 42.059 0.137 0.000 0.896 184 L HN 0.096 nan 8.230 nan 0.000 0.433 185 L N -0.984 120.335 121.223 0.160 0.000 2.109 185 L HA -0.196 4.144 4.340 0.000 0.000 0.207 185 L C 2.395 179.427 176.870 0.270 0.000 1.086 185 L CA 0.900 55.809 54.840 0.115 0.000 0.760 185 L CB -0.201 41.542 42.059 -0.527 0.000 0.910 185 L HN 0.236 nan 8.230 nan 0.000 0.437 186 L N -0.549 120.875 121.223 0.334 0.000 2.083 186 L HA -0.238 4.102 4.340 0.000 0.000 0.209 186 L C 2.574 179.554 176.870 0.184 0.000 1.083 186 L CA 1.333 56.368 54.840 0.325 0.000 0.752 186 L CB -0.435 41.789 42.059 0.275 0.000 0.899 186 L HN 0.226 nan 8.230 nan 0.000 0.433 187 K N -0.400 120.094 120.400 0.157 0.000 2.057 187 K HA -0.125 4.195 4.320 0.000 0.000 0.207 187 K C 2.027 178.583 176.600 -0.074 0.000 1.049 187 K CA 1.208 57.530 56.287 0.058 0.000 0.931 187 K CB -0.191 32.385 32.500 0.126 0.000 0.714 187 K HN 0.118 nan 8.250 nan 0.000 0.440 188 V N 1.509 121.394 119.914 -0.049 0.000 2.407 188 V HA -0.229 3.891 4.120 0.000 0.000 0.248 188 V C 2.324 178.193 176.094 -0.375 0.000 1.055 188 V CA 2.009 64.148 62.300 -0.268 0.000 1.049 188 V CB -0.449 31.252 31.823 -0.203 0.000 0.662 188 V HN 0.354 nan 8.190 nan 0.000 0.455 189 E N 1.168 121.322 120.200 -0.077 0.000 2.077 189 E HA -0.267 4.083 4.350 0.000 0.000 0.193 189 E C 1.819 178.407 176.600 -0.021 0.000 0.989 189 E CA 1.926 58.365 56.400 0.065 0.000 0.800 189 E CB -0.522 29.386 29.700 0.347 0.000 0.746 189 E HN 0.656 nan 8.360 nan 0.000 0.452 190 D N -1.405 118.987 120.400 -0.014 0.000 2.178 190 D HA -0.155 4.485 4.640 0.000 0.000 0.201 190 D C 1.729 177.973 176.300 -0.093 0.000 0.980 190 D CA 1.132 55.113 54.000 -0.031 0.000 0.842 190 D CB 0.027 40.817 40.800 -0.016 0.000 0.948 190 D HN 0.180 nan 8.370 nan 0.000 0.472 191 M N -0.232 119.265 119.600 -0.172 0.000 2.287 191 M HA 0.072 4.552 4.480 0.000 0.000 0.266 191 M C 1.658 177.831 176.300 -0.212 0.000 1.079 191 M CA 1.299 56.470 55.300 -0.215 0.000 1.146 191 M CB -0.068 32.342 32.600 -0.318 0.000 1.374 191 M HN -0.077 nan 8.290 nan 0.000 0.435 192 K N -0.467 119.772 120.400 -0.268 0.000 2.348 192 K HA 0.085 4.406 4.320 0.000 0.000 0.194 192 K C 0.015 176.566 176.600 -0.083 0.000 1.052 192 K CA 0.027 56.179 56.287 -0.226 0.000 1.004 192 K CB 0.619 32.837 32.500 -0.469 0.000 0.873 192 K HN 0.105 nan 8.250 nan 0.000 0.523 193 K N -0.157 120.220 120.400 -0.038 0.000 3.148 193 K HA -0.185 4.135 4.320 0.000 0.000 0.267 193 K C 0.464 177.113 176.600 0.081 0.000 0.996 193 K CA 0.212 56.518 56.287 0.032 0.000 0.737 193 K CB -1.545 30.956 32.500 0.002 0.000 1.308 193 K HN 0.468 nan 8.250 nan 0.000 0.470 194 G N -0.242 108.665 108.800 0.178 0.000 3.088 194 G HA2 0.320 4.280 3.960 0.000 0.000 0.217 194 G HA3 0.320 4.280 3.960 0.000 0.000 0.217 194 G C 0.986 175.963 174.900 0.129 0.000 1.159 194 G CA 0.376 45.578 45.100 0.171 0.000 0.760 194 G HN 0.758 nan 8.290 nan 0.000 0.550 195 G N -0.427 108.454 108.800 0.135 0.000 2.221 195 G HA2 -0.280 3.680 3.960 0.000 0.000 0.265 195 G HA3 -0.280 3.680 3.960 0.000 0.000 0.265 195 G C 0.927 175.866 174.900 0.064 0.000 1.041 195 G CA 0.485 45.635 45.100 0.082 0.000 0.807 195 G HN 0.436 nan 8.290 nan 0.000 0.502 196 V N -1.388 118.580 119.914 0.091 0.000 2.374 196 V HA 0.421 4.541 4.120 0.000 0.000 0.241 196 V C 0.919 177.066 176.094 0.089 0.000 1.034 196 V CA 1.725 64.008 62.300 -0.028 0.000 1.037 196 V CB -0.008 31.574 31.823 -0.402 0.000 0.682 196 V HN 0.430 nan 8.190 nan 0.000 0.463 197 F N 1.264 121.227 119.950 0.022 0.000 2.496 197 F HA 0.589 5.116 4.527 0.000 0.000 0.341 197 F C 0.030 175.894 175.800 0.107 0.000 1.134 197 F CA -0.316 57.726 58.000 0.070 0.000 0.968 197 F CB 1.417 40.488 39.000 0.119 0.000 1.205 197 F HN 0.153 nan 8.300 nan 0.000 0.436 198 T N 0.378 114.793 114.554 -0.233 0.000 2.716 198 T HA 0.284 4.634 4.350 0.000 0.000 0.286 198 T C 0.477 175.037 174.700 -0.233 0.000 1.052 198 T CA -0.671 61.352 62.100 -0.127 0.000 1.024 198 T CB 1.372 70.209 68.868 -0.051 0.000 1.349 198 T HN 0.281 nan 8.240 nan 0.000 0.525 199 D N 0.389 120.725 120.400 -0.107 0.000 2.265 199 D HA -0.049 4.591 4.640 0.000 0.000 0.208 199 D C 0.909 177.146 176.300 -0.104 0.000 0.977 199 D CA 1.083 55.034 54.000 -0.083 0.000 0.871 199 D CB -0.022 40.755 40.800 -0.039 0.000 0.925 199 D HN 0.520 nan 8.370 nan 0.000 0.485 200 D N -0.421 119.897 120.400 -0.136 0.000 2.349 200 D HA 0.007 4.647 4.640 0.000 0.000 0.214 200 D C 0.199 176.466 176.300 -0.057 0.000 1.063 200 D CA 0.184 54.086 54.000 -0.165 0.000 0.847 200 D CB 0.308 40.989 40.800 -0.198 0.000 0.933 200 D HN 0.020 nan 8.370 nan 0.000 0.513 201 T N 1.730 116.201 114.554 -0.138 0.000 2.916 201 T HA 0.132 4.483 4.350 0.000 0.000 0.303 201 T C 0.215 174.905 174.700 -0.017 0.000 1.025 201 T CA -0.372 61.640 62.100 -0.146 0.000 1.142 201 T CB 1.125 69.722 68.868 -0.452 0.000 0.947 201 T HN -0.048 nan 8.240 nan 0.000 0.544 202 L N 5.950 127.191 121.223 0.030 0.000 2.326 202 L HA 0.663 5.003 4.340 0.000 0.000 0.278 202 L C -0.373 176.464 176.870 -0.054 0.000 1.092 202 L CA -0.211 54.611 54.840 -0.029 0.000 0.810 202 L CB 0.633 42.657 42.059 -0.059 0.000 1.153 202 L HN 0.523 nan 8.230 nan 0.000 0.439 203 V N 2.831 122.707 119.914 -0.064 0.000 3.159 203 V HA 0.822 4.942 4.120 0.000 0.000 0.308 203 V C -1.058 174.987 176.094 -0.082 0.000 1.190 203 V CA -0.786 61.498 62.300 -0.027 0.000 1.037 203 V CB 1.897 33.764 31.823 0.074 0.000 1.060 203 V HN 0.530 nan 8.190 nan 0.000 0.437 204 V N 1.642 121.498 119.914 -0.097 0.000 2.656 204 V HA 0.697 4.817 4.120 0.000 0.000 0.307 204 V C -0.469 175.519 176.094 -0.177 0.000 1.051 204 V CA -0.540 61.682 62.300 -0.131 0.000 0.893 204 V CB 1.862 33.610 31.823 -0.124 0.000 0.999 204 V HN 0.834 nan 8.190 nan 0.000 0.426 205 V N 5.317 125.071 119.914 -0.267 0.000 2.495 205 V HA 0.563 4.683 4.120 0.000 0.000 0.298 205 V C -0.742 175.165 176.094 -0.311 0.000 1.031 205 V CA -0.593 61.457 62.300 -0.417 0.000 0.871 205 V CB 1.760 32.998 31.823 -0.976 0.000 0.988 205 V HN 0.654 nan 8.190 nan 0.000 0.432 206 L N 5.009 126.085 121.223 -0.245 0.000 2.372 206 L HA 0.924 5.264 4.340 0.000 0.000 0.274 206 L C -0.127 176.651 176.870 -0.153 0.000 0.988 206 L CA -0.267 54.476 54.840 -0.161 0.000 0.833 206 L CB 1.270 43.267 42.059 -0.104 0.000 1.236 206 L HN 0.753 nan 8.230 nan 0.000 0.410 207 A N 4.376 127.103 122.820 -0.154 0.000 2.355 207 A HA 0.782 5.102 4.320 0.000 0.000 0.317 207 A C 0.085 177.662 177.584 -0.013 0.000 1.094 207 A CA -0.630 51.359 52.037 -0.080 0.000 0.764 207 A CB 0.757 19.599 19.000 -0.263 0.000 1.230 207 A HN 0.786 nan 8.150 nan 0.000 0.448 208 R N -0.463 120.076 120.500 0.065 0.000 3.333 208 R HA -0.191 4.149 4.340 0.000 0.000 0.256 208 R C 0.496 176.723 176.300 -0.122 0.000 1.010 208 R CA 0.504 56.606 56.100 0.005 0.000 0.680 208 R CB -2.224 28.043 30.300 -0.056 0.000 1.102 208 R HN 1.367 nan 8.270 nan 0.000 0.440 209 A N 0.092 122.888 122.820 -0.039 0.000 2.483 209 A HA 0.453 4.773 4.320 0.000 0.000 0.238 209 A C 1.702 179.258 177.584 -0.047 0.000 1.070 209 A CA 0.975 52.980 52.037 -0.053 0.000 0.770 209 A CB 0.271 19.262 19.000 -0.015 0.000 1.008 209 A HN 1.019 nan 8.150 nan 0.000 0.497 210 G N 0.408 109.170 108.800 -0.064 0.000 2.308 210 G HA2 -0.182 3.778 3.960 0.000 0.000 0.221 210 G HA3 -0.182 3.778 3.960 0.000 0.000 0.221 210 G C 0.882 175.722 174.900 -0.100 0.000 1.032 210 G CA 0.842 45.938 45.100 -0.007 0.000 0.623 210 G HN 2.184 nan 8.290 nan 0.000 0.506 211 S N 0.661 116.087 115.700 -0.458 0.000 2.617 211 S HA 0.646 5.116 4.470 0.000 0.000 0.259 211 S C 1.503 175.954 174.600 -0.249 0.000 1.301 211 S CA -0.067 57.742 58.200 -0.653 0.000 0.984 211 S CB 0.915 63.359 63.200 -1.258 0.000 0.954 211 S HN 0.334 nan 8.310 nan 0.000 0.572 212 L N 0.455 121.588 121.223 -0.151 0.000 2.270 212 L HA 0.172 4.512 4.340 0.000 0.000 0.210 212 L C 0.392 177.213 176.870 -0.081 0.000 1.104 212 L CA 1.149 55.944 54.840 -0.074 0.000 0.804 212 L CB -1.534 40.508 42.059 -0.028 0.000 0.937 212 L HN 0.706 nan 8.230 nan 0.000 0.450 213 N N 0.381 119.014 118.700 -0.112 0.000 2.886 213 N HA 0.187 4.927 4.740 0.000 0.000 0.285 213 N C -2.417 173.027 175.510 -0.109 0.000 1.706 213 N CA -0.908 52.091 53.050 -0.084 0.000 0.904 213 N CB 1.154 39.609 38.487 -0.054 0.000 1.224 213 N HN 0.106 nan 8.380 nan 0.000 0.488 214 P HA 0.117 nan 4.420 nan 0.000 0.274 214 P C -0.440 176.821 177.300 -0.066 0.000 1.237 214 P CA -0.155 62.874 63.100 -0.118 0.000 0.793 214 P CB 0.921 32.554 31.700 -0.112 0.000 0.977 215 T N 2.514 117.036 114.554 -0.054 0.000 2.743 215 T HA 0.467 4.817 4.350 0.000 0.000 0.293 215 T C 0.284 174.957 174.700 -0.045 0.000 0.945 215 T CA -0.087 62.000 62.100 -0.022 0.000 1.030 215 T CB -0.274 68.606 68.868 0.020 0.000 0.912 215 T HN 0.212 nan 8.240 nan 0.000 0.483 216 I N 4.376 124.931 120.570 -0.024 0.000 2.439 216 I HA 0.490 4.660 4.170 0.000 0.000 0.285 216 I C -0.022 176.086 176.117 -0.015 0.000 1.021 216 I CA -0.871 60.408 61.300 -0.034 0.000 1.091 216 I CB 1.136 39.133 38.000 -0.005 0.000 1.242 216 I HN 0.244 nan 8.210 nan 0.000 0.439 217 R N 4.493 124.971 120.500 -0.037 0.000 2.673 217 R HA 0.853 5.193 4.340 0.000 0.000 0.281 217 R C -1.242 175.030 176.300 -0.046 0.000 0.991 217 R CA -0.936 55.168 56.100 0.008 0.000 0.896 217 R CB 2.644 33.049 30.300 0.176 0.000 1.201 217 R HN 0.704 nan 8.270 nan 0.000 0.457 218 A N 0.693 123.486 122.820 -0.045 0.000 2.414 218 A HA 0.926 5.246 4.320 0.000 0.000 0.306 218 A C -0.427 177.081 177.584 -0.126 0.000 1.054 218 A CA -0.225 51.756 52.037 -0.093 0.000 0.724 218 A CB 2.170 21.109 19.000 -0.100 0.000 1.267 218 A HN 0.817 nan 8.150 nan 0.000 0.418 219 G N -0.271 108.419 108.800 -0.182 0.000 2.315 219 G HA2 0.463 4.423 3.960 0.000 0.000 0.294 219 G HA3 0.463 4.423 3.960 0.000 0.000 0.294 219 G C -1.694 173.033 174.900 -0.289 0.000 1.300 219 G CA -0.792 44.124 45.100 -0.307 0.000 0.843 219 G HN 0.631 nan 8.290 nan 0.000 0.527 220 Y N -0.028 120.262 120.300 -0.017 0.000 2.397 220 Y HA 0.332 4.882 4.550 0.000 0.000 0.335 220 Y C 2.069 177.951 175.900 -0.030 0.000 1.213 220 Y CA -0.109 57.964 58.100 -0.045 0.000 1.391 220 Y CB 1.019 39.452 38.460 -0.045 0.000 1.293 220 Y HN 0.228 nan 8.280 nan 0.000 0.557 221 V N 2.963 122.926 119.914 0.081 0.000 2.282 221 V HA -0.382 3.738 4.120 0.000 0.000 0.249 221 V C 2.218 178.364 176.094 0.087 0.000 1.057 221 V CA 2.534 64.857 62.300 0.039 0.000 1.032 221 V CB -0.618 31.125 31.823 -0.134 0.000 0.645 221 V HN 0.932 nan 8.190 nan 0.000 0.447 222 K N -0.030 120.412 120.400 0.070 0.000 2.127 222 K HA -0.282 4.039 4.320 0.000 0.000 0.208 222 K C 1.618 178.267 176.600 0.082 0.000 1.047 222 K CA 2.294 58.620 56.287 0.064 0.000 0.927 222 K CB -0.551 31.969 32.500 0.033 0.000 0.716 222 K HN 0.402 nan 8.250 nan 0.000 0.450 223 D N 0.734 121.201 120.400 0.112 0.000 2.137 223 D HA -0.036 4.604 4.640 0.000 0.000 0.202 223 D C 1.989 178.343 176.300 0.090 0.000 0.970 223 D CA 0.900 54.958 54.000 0.096 0.000 0.837 223 D CB -0.021 40.848 40.800 0.115 0.000 0.981 223 D HN 0.138 nan 8.370 nan 0.000 0.475 224 L N 0.641 121.946 121.223 0.137 0.000 2.249 224 L HA 0.128 4.468 4.340 0.000 0.000 0.207 224 L C 2.241 179.262 176.870 0.251 0.000 1.090 224 L CA 0.329 55.308 54.840 0.231 0.000 0.802 224 L CB -0.259 41.985 42.059 0.308 0.000 0.947 224 L HN -0.034 nan 8.230 nan 0.000 0.453 225 I N -0.694 119.995 120.570 0.199 0.000 2.502 225 I HA -0.342 3.828 4.170 0.000 0.000 0.258 225 I C 2.230 178.443 176.117 0.160 0.000 1.172 225 I CA 1.485 62.910 61.300 0.207 0.000 1.430 225 I CB 0.036 38.138 38.000 0.171 0.000 1.086 225 I HN 0.228 nan 8.210 nan 0.000 0.440 226 R N -0.161 120.389 120.500 0.084 0.000 2.476 226 R HA 0.168 4.508 4.340 0.000 0.000 0.276 226 R C 0.421 176.672 176.300 -0.081 0.000 0.941 226 R CA -0.219 55.897 56.100 0.026 0.000 1.088 226 R CB 0.354 30.669 30.300 0.024 0.000 1.216 226 R HN 0.337 nan 8.270 nan 0.000 0.533 227 E N 1.397 121.482 120.200 -0.191 0.000 2.392 227 E HA -0.067 4.283 4.350 0.000 0.000 0.264 227 E C -0.977 175.186 176.600 -0.728 0.000 1.024 227 E CA -0.114 56.015 56.400 -0.451 0.000 0.903 227 E CB 0.756 30.113 29.700 -0.572 0.000 0.963 227 E HN -0.089 nan 8.360 nan 0.000 0.432 228 D N 3.218 123.316 120.400 -0.503 0.000 2.325 228 D HA 0.065 4.705 4.640 0.000 0.000 0.251 228 D C -0.580 175.455 176.300 -0.443 0.000 1.196 228 D CA -0.103 53.684 54.000 -0.355 0.000 0.866 228 D CB 0.248 40.965 40.800 -0.139 0.000 1.101 228 D HN 0.337 nan 8.370 nan 0.000 0.476 229 F N 2.461 122.431 119.950 0.034 0.000 2.641 229 F HA 0.395 4.922 4.527 0.000 0.000 0.302 229 F C 1.581 177.365 175.800 -0.027 0.000 1.098 229 F CA 0.340 58.293 58.000 -0.078 0.000 1.318 229 F CB 0.069 38.886 39.000 -0.306 0.000 1.035 229 F HN 0.597 nan 8.300 nan 0.000 0.551 230 G N 0.196 109.116 108.800 0.200 0.000 2.698 230 G HA2 -0.191 3.769 3.960 0.000 0.000 0.225 230 G HA3 -0.191 3.769 3.960 0.000 0.000 0.225 230 G C -0.934 174.167 174.900 0.335 0.000 1.345 230 G CA -1.080 44.142 45.100 0.203 0.000 0.871 230 G HN 0.031 nan 8.290 nan 0.000 0.540 231 D N 2.108 122.650 120.400 0.236 0.000 2.368 231 D HA 0.430 5.070 4.640 0.000 0.000 0.240 231 D C -1.363 175.069 176.300 0.220 0.000 1.169 231 D CA -0.100 54.014 54.000 0.190 0.000 0.906 231 D CB 0.535 41.406 40.800 0.119 0.000 1.187 231 D HN 0.366 nan 8.370 nan 0.000 0.435 232 P HA 0.162 nan 4.420 nan 0.000 0.273 232 P C -2.570 174.741 177.300 0.019 0.000 1.250 232 P CA -0.976 62.067 63.100 -0.094 0.000 0.793 232 P CB -0.339 31.278 31.700 -0.139 0.000 1.011 233 P HA 0.288 nan 4.420 nan 0.000 0.281 233 P C -0.729 176.737 177.300 0.277 0.000 1.249 233 P CA 0.026 63.170 63.100 0.074 0.000 0.810 233 P CB 0.974 32.714 31.700 0.067 0.000 1.008 234 H N 0.206 119.304 119.070 0.047 0.000 2.834 234 H HA 0.685 5.241 4.556 0.000 0.000 0.369 234 H C -0.049 175.274 175.328 -0.009 0.000 1.174 234 H CA -1.093 54.956 56.048 0.002 0.000 1.165 234 H CB 2.040 31.797 29.762 -0.008 0.000 1.820 234 H HN 0.349 nan 8.280 nan 0.000 0.558 235 I N -0.287 120.327 120.570 0.074 0.000 3.095 235 I HA 0.507 4.677 4.170 0.000 0.000 0.310 235 I C -1.752 174.323 176.117 -0.070 0.000 1.196 235 I CA -1.189 60.106 61.300 -0.007 0.000 0.985 235 I CB 2.391 40.360 38.000 -0.051 0.000 1.250 235 I HN 0.316 nan 8.210 nan 0.000 0.446 236 L N 3.705 124.877 121.223 -0.085 0.000 2.401 236 L HA 0.756 5.096 4.340 0.000 0.000 0.266 236 L C -1.635 175.192 176.870 -0.071 0.000 0.991 236 L CA -0.263 54.521 54.840 -0.094 0.000 0.818 236 L CB 1.913 43.924 42.059 -0.080 0.000 1.321 236 L HN 0.631 nan 8.230 nan 0.000 0.413 237 I N 4.672 125.208 120.570 -0.057 0.000 2.509 237 I HA 0.463 4.633 4.170 0.000 0.000 0.293 237 I C -0.953 175.140 176.117 -0.040 0.000 1.020 237 I CA -1.012 60.267 61.300 -0.035 0.000 1.088 237 I CB 2.226 40.216 38.000 -0.017 0.000 1.267 237 I HN 0.257 nan 8.210 nan 0.000 0.430 238 V N 7.533 127.428 119.914 -0.033 0.000 2.275 238 V HA 0.285 4.405 4.120 0.000 0.000 0.272 238 V C -2.163 173.885 176.094 -0.077 0.000 1.028 238 V CA -1.719 60.582 62.300 0.001 0.000 0.810 238 V CB 0.985 32.862 31.823 0.090 0.000 1.043 238 V HN 0.539 nan 8.190 nan 0.000 0.453 239 P HA 0.226 nan 4.420 nan 0.000 0.270 239 P C 0.508 177.838 177.300 0.050 0.000 1.223 239 P CA 0.370 63.381 63.100 -0.148 0.000 0.785 239 P CB 0.951 32.480 31.700 -0.285 0.000 0.923 240 G N 1.124 110.072 108.800 0.247 0.000 3.075 240 G HA2 0.402 4.362 3.960 0.000 0.000 0.156 240 G HA3 0.402 4.362 3.960 0.000 0.000 0.156 240 G C -0.628 174.292 174.900 0.034 0.000 1.403 240 G CA -0.531 44.589 45.100 0.034 0.000 1.033 240 G HN 0.602 nan 8.290 nan 0.000 0.589 241 K N -0.289 120.100 120.400 -0.020 0.000 2.143 241 K HA 0.567 4.887 4.320 0.000 0.000 0.272 241 K C -0.597 176.021 176.600 0.030 0.000 1.001 241 K CA -0.574 55.711 56.287 -0.002 0.000 0.915 241 K CB 1.500 33.981 32.500 -0.032 0.000 1.047 241 K HN 0.234 nan 8.250 nan 0.000 0.458 242 L N 3.165 124.406 121.223 0.029 0.000 2.350 242 L HA 0.259 4.599 4.340 0.000 0.000 0.275 242 L C 0.233 177.118 176.870 0.025 0.000 1.099 242 L CA -0.861 54.010 54.840 0.051 0.000 0.808 242 L CB 0.542 42.602 42.059 0.001 0.000 1.149 242 L HN 0.678 nan 8.230 nan 0.000 0.442 243 H N 0.719 119.768 119.070 -0.034 0.000 2.546 243 H HA 0.186 4.742 4.556 0.000 0.000 0.365 243 H C 0.847 176.171 175.328 -0.006 0.000 1.220 243 H CA -0.023 56.028 56.048 0.005 0.000 1.386 243 H CB 1.233 31.026 29.762 0.051 0.000 1.510 243 H HN 0.459 nan 8.280 nan 0.000 0.591 244 I N 0.958 121.601 120.570 0.121 0.000 2.226 244 I HA -0.239 3.931 4.170 0.000 0.000 0.245 244 I C 2.342 178.510 176.117 0.085 0.000 1.100 244 I CA 1.097 62.443 61.300 0.076 0.000 1.374 244 I CB -0.117 37.921 38.000 0.064 0.000 1.057 244 I HN 0.431 nan 8.210 nan 0.000 0.413 245 V N 0.330 120.319 119.914 0.125 0.000 2.626 245 V HA -0.241 3.879 4.120 0.000 0.000 0.252 245 V C 2.215 178.348 176.094 0.064 0.000 1.067 245 V CA 1.862 64.228 62.300 0.111 0.000 1.081 245 V CB -0.364 31.553 31.823 0.156 0.000 0.686 245 V HN 0.460 nan 8.190 nan 0.000 0.468 246 E N 0.293 120.478 120.200 -0.025 0.000 2.047 246 E HA -0.129 4.221 4.350 0.000 0.000 0.191 246 E C 2.325 178.917 176.600 -0.012 0.000 0.987 246 E CA 1.260 57.592 56.400 -0.114 0.000 0.799 246 E CB -0.370 29.191 29.700 -0.232 0.000 0.752 246 E HN 0.668 nan 8.360 nan 0.000 0.449 247 A N 1.460 124.277 122.820 -0.004 0.000 1.902 247 A HA -0.247 4.073 4.320 0.000 0.000 0.217 247 A C 1.932 179.528 177.584 0.019 0.000 1.181 247 A CA 1.535 53.570 52.037 -0.004 0.000 0.623 247 A CB -0.441 18.556 19.000 -0.005 0.000 0.818 247 A HN 0.159 nan 8.150 nan 0.000 0.443 248 E N -1.758 118.467 120.200 0.042 0.000 2.077 248 E HA -0.221 4.130 4.350 0.000 0.000 0.193 248 E C 1.854 178.482 176.600 0.047 0.000 0.989 248 E CA 1.530 57.953 56.400 0.038 0.000 0.800 248 E CB -0.301 29.430 29.700 0.051 0.000 0.746 248 E HN 0.782 nan 8.360 nan 0.000 0.452 249 Y N 1.167 121.446 120.300 -0.035 0.000 2.200 249 Y HA -0.183 4.367 4.550 0.000 0.000 0.290 249 Y C 1.898 177.765 175.900 -0.055 0.000 1.137 249 Y CA 1.321 59.397 58.100 -0.039 0.000 1.163 249 Y CB -0.127 38.308 38.460 -0.041 0.000 0.988 249 Y HN -0.038 nan 8.280 nan 0.000 0.518 250 L N -1.273 120.046 121.223 0.160 0.000 2.042 250 L HA -0.251 4.089 4.340 0.000 0.000 0.210 250 L C 2.305 179.149 176.870 -0.043 0.000 1.076 250 L CA 1.285 56.157 54.840 0.053 0.000 0.749 250 L CB -0.790 41.265 42.059 -0.007 0.000 0.893 250 L HN 0.140 nan 8.230 nan 0.000 0.432 251 V N -0.643 119.241 119.914 -0.050 0.000 2.283 251 V HA -0.191 3.929 4.120 0.000 0.000 0.243 251 V C 2.508 178.547 176.094 -0.092 0.000 1.039 251 V CA 1.529 63.789 62.300 -0.066 0.000 1.016 251 V CB -0.379 31.416 31.823 -0.046 0.000 0.650 251 V HN 0.400 nan 8.190 nan 0.000 0.449 252 E N -0.212 119.916 120.200 -0.120 0.000 2.072 252 E HA -0.119 4.231 4.350 0.000 0.000 0.191 252 E C 2.086 178.551 176.600 -0.225 0.000 0.985 252 E CA 1.225 57.532 56.400 -0.155 0.000 0.801 252 E CB -0.051 29.553 29.700 -0.159 0.000 0.750 252 E HN 0.434 nan 8.360 nan 0.000 0.452 253 I N -0.376 119.979 120.570 -0.359 0.000 3.039 253 I HA 0.070 4.240 4.170 0.000 0.000 0.270 253 I C 1.836 177.826 176.117 -0.211 0.000 1.150 253 I CA 0.479 61.535 61.300 -0.406 0.000 1.448 253 I CB -0.854 36.589 38.000 -0.928 0.000 1.197 253 I HN -0.138 nan 8.210 nan 0.000 0.450 254 A N 0.207 122.939 122.820 -0.148 0.000 2.345 254 A HA 0.481 4.801 4.320 0.000 0.000 0.225 254 A C 1.614 179.166 177.584 -0.055 0.000 1.243 254 A CA 0.466 52.466 52.037 -0.062 0.000 0.875 254 A CB -0.685 18.307 19.000 -0.013 0.000 0.929 254 A HN 0.502 nan 8.150 nan 0.000 0.502 255 G N -0.621 108.136 108.800 -0.071 0.000 2.305 255 G HA2 0.037 3.998 3.960 0.000 0.000 0.287 255 G HA3 0.037 3.998 3.960 0.000 0.000 0.287 255 G C 0.479 175.343 174.900 -0.059 0.000 1.036 255 G CA 0.572 45.639 45.100 -0.056 0.000 0.887 255 G HN 1.534 nan 8.290 nan 0.000 0.505 256 A N -0.105 122.669 122.820 -0.076 0.000 2.332 256 A HA 0.728 5.048 4.320 0.000 0.000 0.258 256 A C -1.379 176.146 177.584 -0.099 0.000 1.087 256 A CA -1.047 50.923 52.037 -0.111 0.000 0.802 256 A CB 0.379 19.299 19.000 -0.133 0.000 1.042 256 A HN 0.221 nan 8.150 nan 0.000 0.489 257 P HA 0.109 nan 4.420 nan 0.000 0.263 257 P C 0.619 177.897 177.300 -0.036 0.000 1.195 257 P CA 0.069 63.133 63.100 -0.059 0.000 0.762 257 P CB 0.388 32.064 31.700 -0.039 0.000 0.799 258 R N 3.543 124.035 120.500 -0.012 0.000 2.261 258 R HA -0.187 4.153 4.340 0.000 0.000 0.236 258 R C 1.400 177.702 176.300 0.004 0.000 1.141 258 R CA 1.421 57.515 56.100 -0.009 0.000 1.001 258 R CB 0.009 30.307 30.300 -0.003 0.000 0.866 258 R HN 0.571 nan 8.270 nan 0.000 0.468 259 E N 0.352 120.568 120.200 0.026 0.000 2.479 259 E HA -0.070 4.280 4.350 0.000 0.000 0.193 259 E C 1.441 178.072 176.600 0.052 0.000 1.049 259 E CA 0.304 56.731 56.400 0.045 0.000 0.870 259 E CB -0.085 29.659 29.700 0.074 0.000 0.944 259 E HN 0.619 nan 8.360 nan 0.000 0.492 260 I N -1.972 118.610 120.570 0.021 0.000 3.444 260 I HA -0.023 4.147 4.170 0.000 0.000 0.287 260 I C 1.906 178.022 176.117 -0.001 0.000 1.302 260 I CA 0.170 61.474 61.300 0.007 0.000 1.368 260 I CB -0.188 37.778 38.000 -0.057 0.000 1.048 260 I HN -0.052 nan 8.210 nan 0.000 0.487 261 L N 0.909 122.133 121.223 0.002 0.000 2.079 261 L HA -0.065 4.276 4.340 0.000 0.000 0.210 261 L C 1.352 178.226 176.870 0.007 0.000 1.081 261 L CA 1.134 55.975 54.840 0.003 0.000 0.752 261 L CB -0.452 41.609 42.059 0.004 0.000 0.896 261 L HN 0.287 nan 8.230 nan 0.000 0.433 262 R N 0.679 121.186 120.500 0.012 0.000 2.309 262 R HA 0.233 4.573 4.340 0.000 0.000 0.331 262 R C -0.543 175.762 176.300 0.009 0.000 1.116 262 R CA -0.307 55.799 56.100 0.011 0.000 0.970 262 R CB 0.575 30.884 30.300 0.014 0.000 1.024 262 R HN -0.022 nan 8.270 nan 0.000 0.472 263 V N 3.058 122.972 119.914 0.001 0.000 2.785 263 V HA 0.085 4.205 4.120 0.000 0.000 0.300 263 V C 0.626 176.715 176.094 -0.009 0.000 1.062 263 V CA -0.550 61.746 62.300 -0.006 0.000 1.029 263 V CB 1.511 33.325 31.823 -0.016 0.000 1.024 263 V HN 0.670 nan 8.190 nan 0.000 0.477 264 N N 2.658 121.351 118.700 -0.012 0.000 3.044 264 N HA 0.253 4.994 4.740 0.000 0.000 0.254 264 N C -0.103 175.393 175.510 -0.023 0.000 1.253 264 N CA -0.141 52.901 53.050 -0.014 0.000 0.944 264 N CB 1.309 39.790 38.487 -0.009 0.000 1.217 264 N HN 0.616 nan 8.380 nan 0.000 0.498 265 V N 0.000 119.897 119.914 -0.029 0.000 2.409 265 V HA 0.000 4.120 4.120 0.000 0.000 0.244 265 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 265 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556