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 1mgy_1_A DATA FIRST_RESID 4 DATA SEQUENCE ITGRPEWIWL ALGTALMGLG TLYFLVKGMG VSDPDAKKFY AITTLVPAIA DATA SEQUENCE FTMYLSMLLG YXXXXXXXXX XXXXIYWARY ASWLFTTPLL LLDLALLVDA DATA SEQUENCE DQGTILALVG ADGIMIGTGL VGALTKVYSY RFVWWAISTA AMLYILYVLF DATA SEQUENCE FGFTSKAESM RPEVASTFKV LRNVTVVLWS AYPVVWLIGS EGAGIVPLNI DATA SEQUENCE ETLLFMVLDV SAKVGFGLIL LRSRAIFGE 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.772 176.117 -0.574 0.000 1.063 4 I CA 0.000 61.137 61.300 -0.272 0.000 1.566 4 I CB 0.000 37.839 38.000 -0.268 0.000 1.214 5 T N -1.147 112.954 114.554 -0.756 0.000 3.072 5 T HA 0.085 4.436 4.350 0.001 0.000 0.266 5 T C 1.533 176.012 174.700 -0.369 0.000 1.127 5 T CA 1.005 62.549 62.100 -0.928 0.000 1.107 5 T CB -0.470 67.894 68.868 -0.840 0.000 0.910 5 T HN 0.463 nan 8.240 nan 0.000 0.513 6 G N 0.883 109.534 108.800 -0.248 0.000 2.777 6 G HA2 0.140 4.101 3.960 0.001 0.000 0.211 6 G HA3 0.140 4.101 3.960 0.001 0.000 0.211 6 G C 0.689 175.539 174.900 -0.083 0.000 1.149 6 G CA -0.716 44.304 45.100 -0.133 0.000 0.785 6 G HN 0.438 nan 8.290 nan 0.000 0.536 7 R N 0.736 121.196 120.500 -0.067 0.000 2.298 7 R HA 0.241 4.582 4.340 0.001 0.000 0.310 7 R C -1.604 174.689 176.300 -0.011 0.000 1.068 7 R CA -1.522 54.586 56.100 0.015 0.000 0.957 7 R CB 1.133 31.499 30.300 0.111 0.000 1.003 7 R HN -0.016 nan 8.270 nan 0.000 0.454 8 P HA -0.244 nan 4.420 nan 0.000 0.216 8 P C 0.331 177.513 177.300 -0.196 0.000 1.154 8 P CA 1.378 64.373 63.100 -0.175 0.000 0.865 8 P CB 0.323 32.076 31.700 0.089 0.000 0.789 9 E N -1.704 118.575 120.200 0.132 0.000 2.070 9 E HA -0.225 4.126 4.350 0.001 0.000 0.197 9 E C 1.862 178.514 176.600 0.088 0.000 1.004 9 E CA 1.299 57.868 56.400 0.281 0.000 0.805 9 E CB -1.217 28.746 29.700 0.439 0.000 0.744 9 E HN 0.370 nan 8.360 nan 0.000 0.451 10 W N 1.008 122.099 121.300 -0.348 0.000 2.358 10 W HA -0.074 4.587 4.660 0.002 0.000 0.303 10 W C 1.813 178.146 176.519 -0.309 0.000 1.208 10 W CA 1.348 58.358 57.345 -0.558 0.000 1.274 10 W CB -0.082 28.969 29.460 -0.683 0.000 1.138 10 W HN -0.032 nan 8.180 nan 0.000 0.515 11 I N -0.757 119.779 120.570 -0.057 0.000 2.179 11 I HA -0.333 3.838 4.170 0.001 0.000 0.242 11 I C 2.004 177.950 176.117 -0.286 0.000 1.088 11 I CA 1.831 62.986 61.300 -0.241 0.000 1.357 11 I CB -0.800 36.880 38.000 -0.533 0.000 1.051 11 I HN 0.065 nan 8.210 nan 0.000 0.409 12 W N 0.611 121.931 121.300 0.034 0.000 2.402 12 W HA -0.112 4.549 4.660 0.002 0.000 0.286 12 W C 2.373 178.919 176.519 0.045 0.000 1.221 12 W CA 0.078 57.453 57.345 0.050 0.000 1.257 12 W CB -0.379 29.144 29.460 0.105 0.000 1.120 12 W HN 0.061 nan 8.180 nan 0.000 0.551 13 L N 0.055 121.376 121.223 0.163 0.000 2.056 13 L HA -0.130 4.211 4.340 0.001 0.000 0.207 13 L C 2.707 179.523 176.870 -0.090 0.000 1.078 13 L CA 1.159 56.066 54.840 0.112 0.000 0.749 13 L CB -1.161 40.839 42.059 -0.099 0.000 0.901 13 L HN -0.001 nan 8.230 nan 0.000 0.433 14 A N 0.036 122.628 122.820 -0.381 0.000 1.898 14 A HA -0.203 4.118 4.320 0.001 0.000 0.216 14 A C 2.193 179.684 177.584 -0.155 0.000 1.181 14 A CA 1.486 53.266 52.037 -0.429 0.000 0.620 14 A CB -0.602 17.973 19.000 -0.709 0.000 0.819 14 A HN 0.313 nan 8.150 nan 0.000 0.442 15 L N 0.140 121.327 121.223 -0.061 0.000 2.056 15 L HA 0.024 4.364 4.340 0.001 0.000 0.207 15 L C 2.373 179.225 176.870 -0.031 0.000 1.078 15 L CA 2.294 57.143 54.840 0.015 0.000 0.749 15 L CB -1.109 41.033 42.059 0.138 0.000 0.901 15 L HN 0.289 nan 8.230 nan 0.000 0.433 16 G N -1.693 107.057 108.800 -0.084 0.000 2.446 16 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 16 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 16 G C 1.433 176.124 174.900 -0.350 0.000 1.168 16 G CA 1.255 46.115 45.100 -0.400 0.000 0.771 16 G HN 0.433 nan 8.290 nan 0.000 0.551 17 T N 1.701 116.171 114.554 -0.140 0.000 2.684 17 T HA -0.042 4.309 4.350 0.001 0.000 0.267 17 T C 2.814 177.611 174.700 0.162 0.000 1.036 17 T CA 1.725 63.844 62.100 0.032 0.000 1.148 17 T CB -0.435 68.419 68.868 -0.022 0.000 0.863 17 T HN 0.389 nan 8.240 nan 0.000 0.436 18 A N 1.140 123.997 122.820 0.061 0.000 1.877 18 A HA 0.021 4.342 4.320 0.001 0.000 0.216 18 A C 2.328 179.924 177.584 0.020 0.000 1.186 18 A CA 1.233 53.305 52.037 0.059 0.000 0.620 18 A CB -0.838 18.177 19.000 0.024 0.000 0.822 18 A HN 0.478 nan 8.150 nan 0.000 0.443 19 L N -1.133 120.083 121.223 -0.013 0.000 2.093 19 L HA -0.176 4.165 4.340 0.001 0.000 0.208 19 L C 2.791 179.636 176.870 -0.042 0.000 1.085 19 L CA 0.914 55.733 54.840 -0.036 0.000 0.755 19 L CB -0.489 41.546 42.059 -0.041 0.000 0.904 19 L HN 0.316 nan 8.230 nan 0.000 0.435 20 M N -0.293 119.299 119.600 -0.013 0.000 2.132 20 M HA -0.072 4.409 4.480 0.001 0.000 0.263 20 M C 2.406 178.706 176.300 -0.000 0.000 1.065 20 M CA 1.787 57.108 55.300 0.035 0.000 1.122 20 M CB -1.726 30.951 32.600 0.129 0.000 1.365 20 M HN 0.296 nan 8.290 nan 0.000 0.411 21 G N -0.007 108.793 108.800 -0.000 0.000 2.418 21 G HA2 -0.175 3.786 3.960 0.001 0.000 0.217 21 G HA3 -0.175 3.786 3.960 0.001 0.000 0.217 21 G C 1.596 176.347 174.900 -0.248 0.000 1.158 21 G CA 0.508 45.391 45.100 -0.362 0.000 0.771 21 G HN 0.330 nan 8.290 nan 0.000 0.545 22 L N 1.326 122.465 121.223 -0.140 0.000 2.056 22 L HA 0.149 4.490 4.340 0.001 0.000 0.207 22 L C 2.983 179.764 176.870 -0.148 0.000 1.078 22 L CA 1.980 56.752 54.840 -0.114 0.000 0.749 22 L CB -0.839 41.172 42.059 -0.080 0.000 0.901 22 L HN 0.216 nan 8.230 nan 0.000 0.433 23 G N -2.196 106.475 108.800 -0.215 0.000 2.418 23 G HA2 -0.261 3.699 3.960 0.001 0.000 0.217 23 G HA3 -0.261 3.699 3.960 0.001 0.000 0.217 23 G C 1.487 176.016 174.900 -0.618 0.000 1.158 23 G CA 1.272 46.100 45.100 -0.453 0.000 0.771 23 G HN 0.394 nan 8.290 nan 0.000 0.545 24 T N 1.344 115.713 114.554 -0.308 0.000 2.708 24 T HA -0.098 4.253 4.350 0.001 0.000 0.266 24 T C 2.314 176.963 174.700 -0.084 0.000 1.037 24 T CA 1.031 63.043 62.100 -0.148 0.000 1.146 24 T CB -0.221 68.580 68.868 -0.112 0.000 0.865 24 T HN 0.039 nan 8.240 nan 0.000 0.435 25 L N 0.087 121.246 121.223 -0.106 0.000 2.046 25 L HA -0.008 4.333 4.340 0.001 0.000 0.208 25 L C 2.132 179.023 176.870 0.035 0.000 1.077 25 L CA 1.466 56.282 54.840 -0.041 0.000 0.747 25 L CB -1.200 40.825 42.059 -0.058 0.000 0.896 25 L HN 0.317 nan 8.230 nan 0.000 0.432 26 Y N -0.572 119.673 120.300 -0.091 0.000 2.181 26 Y HA -0.238 4.313 4.550 0.001 0.000 0.288 26 Y C 2.373 178.394 175.900 0.202 0.000 1.146 26 Y CA 1.241 59.342 58.100 0.003 0.000 1.164 26 Y CB -0.574 37.852 38.460 -0.058 0.000 0.982 26 Y HN 0.133 nan 8.280 nan 0.000 0.515 27 F N -0.878 119.036 119.950 -0.060 0.000 2.171 27 F HA -0.255 4.273 4.527 0.002 0.000 0.300 27 F C 2.473 178.252 175.800 -0.035 0.000 1.090 27 F CA 0.593 58.565 58.000 -0.048 0.000 1.293 27 F CB -0.344 38.714 39.000 0.097 0.000 1.013 27 F HN 0.106 nan 8.300 nan 0.000 0.486 28 L N -0.110 121.202 121.223 0.148 0.000 2.046 28 L HA -0.203 4.138 4.340 0.001 0.000 0.208 28 L C 2.340 179.187 176.870 -0.038 0.000 1.077 28 L CA 0.821 55.690 54.840 0.048 0.000 0.747 28 L CB -0.272 41.804 42.059 0.028 0.000 0.896 28 L HN -0.039 nan 8.230 nan 0.000 0.432 29 V N -0.096 119.786 119.914 -0.054 0.000 2.295 29 V HA -0.331 3.790 4.120 0.001 0.000 0.246 29 V C 2.481 178.490 176.094 -0.141 0.000 1.049 29 V CA 1.969 64.223 62.300 -0.075 0.000 1.024 29 V CB -0.500 31.309 31.823 -0.023 0.000 0.648 29 V HN 0.433 nan 8.190 nan 0.000 0.447 30 K N 0.034 120.296 120.400 -0.231 0.000 2.097 30 K HA -0.147 4.174 4.320 0.001 0.000 0.206 30 K C 2.070 178.463 176.600 -0.344 0.000 1.049 30 K CA 1.511 57.673 56.287 -0.208 0.000 0.933 30 K CB -0.511 31.881 32.500 -0.180 0.000 0.717 30 K HN 0.534 nan 8.250 nan 0.000 0.442 31 G N 1.563 110.045 108.800 -0.531 0.000 2.484 31 G HA2 -0.109 3.852 3.960 0.001 0.000 0.218 31 G HA3 -0.109 3.852 3.960 0.001 0.000 0.218 31 G C 0.762 175.354 174.900 -0.514 0.000 1.130 31 G CA 0.315 44.784 45.100 -1.051 0.000 0.784 31 G HN 0.397 nan 8.290 nan 0.000 0.543 32 M N -0.360 119.076 119.600 -0.273 0.000 2.217 32 M HA 0.542 5.023 4.480 0.001 0.000 0.352 32 M C 1.020 177.241 176.300 -0.132 0.000 1.376 32 M CA 0.797 56.002 55.300 -0.159 0.000 1.107 32 M CB 1.123 33.667 32.600 -0.094 0.000 1.723 32 M HN 0.292 nan 8.290 nan 0.000 0.461 33 G N 2.697 111.437 108.800 -0.099 0.000 2.313 33 G HA2 -0.188 3.773 3.960 0.001 0.000 0.215 33 G HA3 -0.188 3.773 3.960 0.001 0.000 0.215 33 G C -0.081 174.795 174.900 -0.040 0.000 1.023 33 G CA -0.133 44.934 45.100 -0.056 0.000 0.626 33 G HN 0.758 nan 8.290 nan 0.000 0.503 34 V N 2.957 122.819 119.914 -0.087 0.000 2.485 34 V HA 0.403 4.524 4.120 0.001 0.000 0.287 34 V C 1.587 177.678 176.094 -0.004 0.000 1.022 34 V CA 1.409 63.696 62.300 -0.022 0.000 1.067 34 V CB 1.278 33.018 31.823 -0.138 0.000 0.967 34 V HN 0.981 nan 8.190 nan 0.000 0.479 35 S N 1.640 117.378 115.700 0.063 0.000 2.520 35 S HA 0.075 4.545 4.470 0.001 0.000 0.219 35 S C 0.489 175.131 174.600 0.071 0.000 1.028 35 S CA -0.212 58.017 58.200 0.049 0.000 0.921 35 S CB -0.152 63.074 63.200 0.044 0.000 0.844 35 S HN 0.768 nan 8.310 nan 0.000 0.495 36 D N 3.829 124.307 120.400 0.130 0.000 2.472 36 D HA 0.182 4.823 4.640 0.001 0.000 0.248 36 D C -1.526 174.807 176.300 0.056 0.000 1.174 36 D CA -1.256 52.826 54.000 0.136 0.000 0.883 36 D CB 0.947 41.914 40.800 0.279 0.000 1.149 36 D HN 0.018 nan 8.370 nan 0.000 0.488 37 P HA -0.161 nan 4.420 nan 0.000 0.216 37 P C 0.442 177.747 177.300 0.008 0.000 1.157 37 P CA 1.163 64.276 63.100 0.022 0.000 0.880 37 P CB 0.208 31.920 31.700 0.021 0.000 0.791 38 D N -0.981 119.434 120.400 0.024 0.000 2.097 38 D HA -0.100 4.541 4.640 0.001 0.000 0.197 38 D C 2.060 178.406 176.300 0.077 0.000 0.984 38 D CA 1.505 55.526 54.000 0.034 0.000 0.826 38 D CB -0.946 39.909 40.800 0.092 0.000 0.973 38 D HN 0.026 nan 8.370 nan 0.000 0.460 39 A N 0.274 123.081 122.820 -0.022 0.000 1.972 39 A HA -0.180 4.141 4.320 0.001 0.000 0.219 39 A C 2.013 179.671 177.584 0.123 0.000 1.169 39 A CA 1.455 53.428 52.037 -0.106 0.000 0.635 39 A CB -0.362 18.208 19.000 -0.717 0.000 0.810 39 A HN 0.002 nan 8.150 nan 0.000 0.446 40 K N 0.293 120.742 120.400 0.081 0.000 2.148 40 K HA -0.049 4.272 4.320 0.001 0.000 0.204 40 K C 1.881 178.529 176.600 0.079 0.000 1.050 40 K CA 1.568 57.918 56.287 0.106 0.000 0.942 40 K CB -0.160 32.361 32.500 0.033 0.000 0.724 40 K HN 0.541 nan 8.250 nan 0.000 0.446 41 K N -1.024 119.365 120.400 -0.019 0.000 2.057 41 K HA -0.082 4.239 4.320 0.001 0.000 0.206 41 K C 1.988 178.498 176.600 -0.151 0.000 1.050 41 K CA 1.501 57.710 56.287 -0.131 0.000 0.935 41 K CB -0.211 32.121 32.500 -0.279 0.000 0.715 41 K HN 0.085 nan 8.250 nan 0.000 0.439 42 F N -0.349 119.556 119.950 -0.076 0.000 2.186 42 F HA -0.173 4.355 4.527 0.001 0.000 0.299 42 F C 2.069 177.761 175.800 -0.180 0.000 1.090 42 F CA 1.035 58.947 58.000 -0.147 0.000 1.307 42 F CB -0.342 38.500 39.000 -0.264 0.000 1.019 42 F HN -0.009 nan 8.300 nan 0.000 0.489 43 Y N -0.056 120.283 120.300 0.064 0.000 2.181 43 Y HA -0.212 4.339 4.550 0.002 0.000 0.288 43 Y C 2.464 178.374 175.900 0.016 0.000 1.146 43 Y CA 1.032 59.128 58.100 -0.006 0.000 1.164 43 Y CB -1.011 37.427 38.460 -0.036 0.000 0.982 43 Y HN 0.017 nan 8.280 nan 0.000 0.515 44 A N 0.168 123.082 122.820 0.157 0.000 1.858 44 A HA -0.176 4.145 4.320 0.001 0.000 0.216 44 A C 2.267 179.904 177.584 0.089 0.000 1.190 44 A CA 1.900 53.997 52.037 0.100 0.000 0.617 44 A CB -1.062 17.969 19.000 0.051 0.000 0.827 44 A HN 0.444 nan 8.150 nan 0.000 0.443 45 I N -0.341 120.268 120.570 0.065 0.000 2.142 45 I HA -0.229 3.942 4.170 0.001 0.000 0.240 45 I C 2.503 178.692 176.117 0.120 0.000 1.078 45 I CA 1.881 63.227 61.300 0.077 0.000 1.343 45 I CB -0.754 37.282 38.000 0.060 0.000 1.046 45 I HN 0.273 nan 8.210 nan 0.000 0.405 46 T N -0.436 114.185 114.554 0.111 0.000 2.915 46 T HA -0.120 4.231 4.350 0.001 0.000 0.269 46 T C 1.803 176.639 174.700 0.227 0.000 1.071 46 T CA 1.664 63.831 62.100 0.113 0.000 1.132 46 T CB -0.293 68.522 68.868 -0.088 0.000 0.878 46 T HN 0.362 nan 8.240 nan 0.000 0.479 47 T N 1.873 116.566 114.554 0.233 0.000 2.978 47 T HA 0.228 4.579 4.350 0.001 0.000 0.262 47 T C 1.866 176.710 174.700 0.240 0.000 1.063 47 T CA 0.185 62.484 62.100 0.333 0.000 1.140 47 T CB -0.201 68.826 68.868 0.265 0.000 0.886 47 T HN 0.200 nan 8.240 nan 0.000 0.470 48 L N 1.346 122.674 121.223 0.175 0.000 2.046 48 L HA -0.099 4.242 4.340 0.001 0.000 0.208 48 L C 2.428 179.392 176.870 0.156 0.000 1.077 48 L CA 1.250 56.170 54.840 0.134 0.000 0.747 48 L CB -0.447 41.671 42.059 0.098 0.000 0.896 48 L HN 0.134 nan 8.230 nan 0.000 0.432 49 V N 1.275 121.299 119.914 0.184 0.000 2.219 49 V HA -0.226 3.894 4.120 0.001 0.000 0.248 49 V C -0.292 175.931 176.094 0.214 0.000 1.053 49 V CA 2.550 64.967 62.300 0.194 0.000 1.009 49 V CB -2.039 29.901 31.823 0.195 0.000 0.636 49 V HN 0.425 nan 8.190 nan 0.000 0.445 50 P HA -0.060 nan 4.420 nan 0.000 0.225 50 P C 1.443 178.865 177.300 0.203 0.000 1.156 50 P CA 1.784 65.007 63.100 0.205 0.000 0.787 50 P CB 0.020 31.811 31.700 0.152 0.000 0.802 51 A N 0.353 123.283 122.820 0.183 0.000 1.898 51 A HA -0.113 4.207 4.320 0.001 0.000 0.216 51 A C 2.319 180.045 177.584 0.236 0.000 1.181 51 A CA 1.112 53.260 52.037 0.185 0.000 0.620 51 A CB -1.437 17.639 19.000 0.126 0.000 0.819 51 A HN 0.101 nan 8.150 nan 0.000 0.442 52 I N -0.305 120.374 120.570 0.182 0.000 2.202 52 I HA -0.260 3.910 4.170 0.001 0.000 0.242 52 I C 2.970 179.209 176.117 0.202 0.000 1.091 52 I CA 1.051 62.443 61.300 0.153 0.000 1.368 52 I CB -0.324 37.753 38.000 0.129 0.000 1.058 52 I HN 0.355 nan 8.210 nan 0.000 0.410 53 A N 0.642 123.613 122.820 0.251 0.000 1.933 53 A HA -0.262 4.059 4.320 0.001 0.000 0.218 53 A C 2.252 180.048 177.584 0.352 0.000 1.175 53 A CA 1.434 53.661 52.037 0.317 0.000 0.628 53 A CB -0.998 18.202 19.000 0.332 0.000 0.814 53 A HN 0.506 nan 8.150 nan 0.000 0.444 54 F N 1.360 121.405 119.950 0.158 0.000 2.102 54 F HA -0.180 4.348 4.527 0.001 0.000 0.298 54 F C 2.367 178.241 175.800 0.123 0.000 1.105 54 F CA 2.345 60.415 58.000 0.118 0.000 1.239 54 F CB -0.576 38.459 39.000 0.058 0.000 0.991 54 F HN 0.197 nan 8.300 nan 0.000 0.474 55 T N 1.343 115.882 114.554 -0.026 0.000 2.746 55 T HA -0.180 4.171 4.350 0.001 0.000 0.267 55 T C 1.954 176.579 174.700 -0.126 0.000 1.039 55 T CA 1.657 63.670 62.100 -0.145 0.000 1.142 55 T CB -0.181 68.710 68.868 0.038 0.000 0.866 55 T HN 0.194 nan 8.240 nan 0.000 0.444 56 M N -0.192 119.398 119.600 -0.017 0.000 2.156 56 M HA 0.060 4.541 4.480 0.001 0.000 0.264 56 M C 2.001 178.234 176.300 -0.111 0.000 1.067 56 M CA 1.359 56.634 55.300 -0.042 0.000 1.131 56 M CB -1.141 31.457 32.600 -0.004 0.000 1.368 56 M HN 0.288 nan 8.290 nan 0.000 0.416 57 Y N 0.306 120.539 120.300 -0.111 0.000 2.242 57 Y HA -0.123 4.428 4.550 0.001 0.000 0.291 57 Y C 2.440 178.215 175.900 -0.208 0.000 1.137 57 Y CA 1.187 59.217 58.100 -0.116 0.000 1.181 57 Y CB -0.251 38.170 38.460 -0.064 0.000 0.989 57 Y HN 0.108 nan 8.280 nan 0.000 0.527 58 L N -1.147 119.954 121.223 -0.204 0.000 2.046 58 L HA -0.261 4.080 4.340 0.001 0.000 0.208 58 L C 2.280 179.044 176.870 -0.177 0.000 1.077 58 L CA 1.520 56.184 54.840 -0.292 0.000 0.747 58 L CB -0.428 41.303 42.059 -0.547 0.000 0.896 58 L HN 0.182 nan 8.230 nan 0.000 0.432 59 S N -0.219 115.389 115.700 -0.153 0.000 2.368 59 S HA -0.209 4.262 4.470 0.001 0.000 0.225 59 S C 1.853 176.399 174.600 -0.092 0.000 1.030 59 S CA 1.581 59.720 58.200 -0.103 0.000 0.999 59 S CB -0.176 62.973 63.200 -0.085 0.000 0.844 59 S HN 0.400 nan 8.310 nan 0.000 0.459 60 M N 0.515 120.041 119.600 -0.123 0.000 2.296 60 M HA -0.020 4.460 4.480 0.001 0.000 0.265 60 M C 1.912 178.174 176.300 -0.064 0.000 1.064 60 M CA 1.087 56.310 55.300 -0.128 0.000 1.109 60 M CB -0.446 32.032 32.600 -0.204 0.000 1.396 60 M HN 0.271 nan 8.290 nan 0.000 0.430 61 L N -0.053 121.111 121.223 -0.099 0.000 2.044 61 L HA -0.170 4.171 4.340 0.001 0.000 0.205 61 L C 2.288 179.185 176.870 0.044 0.000 1.075 61 L CA 1.062 55.831 54.840 -0.118 0.000 0.747 61 L CB -0.384 41.529 42.059 -0.243 0.000 0.903 61 L HN 0.313 nan 8.230 nan 0.000 0.435 62 L N -0.729 120.501 121.223 0.012 0.000 2.083 62 L HA -0.124 4.217 4.340 0.001 0.000 0.209 62 L C 2.489 179.395 176.870 0.059 0.000 1.083 62 L CA 1.278 56.144 54.840 0.044 0.000 0.752 62 L CB -0.919 41.140 42.059 0.001 0.000 0.899 62 L HN 0.308 nan 8.230 nan 0.000 0.433 63 G N -1.666 107.154 108.800 0.032 0.000 2.511 63 G HA2 -0.191 3.770 3.960 0.001 0.000 0.217 63 G HA3 -0.191 3.770 3.960 0.001 0.000 0.217 63 G C 0.648 175.575 174.900 0.044 0.000 1.133 63 G CA -0.134 44.974 45.100 0.013 0.000 0.792 63 G HN 0.177 nan 8.290 nan 0.000 0.539 79 Y N 1.261 121.601 120.300 0.068 0.000 2.465 79 Y HA 0.007 4.558 4.550 0.001 0.000 0.311 79 Y C 1.787 177.685 175.900 -0.005 0.000 1.204 79 Y CA 0.308 58.388 58.100 -0.034 0.000 1.272 79 Y CB -0.003 38.419 38.460 -0.063 0.000 1.083 79 Y HN 0.399 nan 8.280 nan 0.000 0.508 80 W N 0.091 121.409 121.300 0.029 0.000 2.418 80 W HA -0.095 4.566 4.660 0.001 0.000 0.292 80 W C 2.115 178.615 176.519 -0.031 0.000 1.213 80 W CA 1.548 58.905 57.345 0.020 0.000 1.283 80 W CB -0.340 29.103 29.460 -0.029 0.000 1.119 80 W HN 0.108 nan 8.180 nan 0.000 0.542 81 A N 0.318 123.226 122.820 0.146 0.000 2.125 81 A HA -0.184 4.137 4.320 0.001 0.000 0.219 81 A C 2.074 179.561 177.584 -0.162 0.000 1.156 81 A CA 1.358 53.397 52.037 0.002 0.000 0.671 81 A CB -0.763 18.206 19.000 -0.051 0.000 0.794 81 A HN 0.227 nan 8.150 nan 0.000 0.459 82 R N -1.214 119.111 120.500 -0.292 0.000 2.070 82 R HA -0.172 4.169 4.340 0.001 0.000 0.232 82 R C 1.746 177.397 176.300 -1.081 0.000 1.138 82 R CA 2.028 57.670 56.100 -0.764 0.000 0.936 82 R CB -0.490 29.294 30.300 -0.859 0.000 0.839 82 R HN 0.566 nan 8.270 nan 0.000 0.429 83 Y N 0.359 120.247 120.300 -0.687 0.000 2.352 83 Y HA -0.095 4.456 4.550 0.001 0.000 0.292 83 Y C 2.426 178.193 175.900 -0.222 0.000 1.136 83 Y CA 1.138 58.983 58.100 -0.426 0.000 1.227 83 Y CB -0.347 37.975 38.460 -0.230 0.000 0.991 83 Y HN 0.275 nan 8.280 nan 0.000 0.545 84 A N -0.956 121.840 122.820 -0.040 0.000 1.873 84 A HA -0.212 4.109 4.320 0.001 0.000 0.215 84 A C 2.472 180.049 177.584 -0.012 0.000 1.186 84 A CA 1.872 53.883 52.037 -0.043 0.000 0.616 84 A CB -1.169 17.874 19.000 0.072 0.000 0.823 84 A HN 0.373 nan 8.150 nan 0.000 0.442 85 S N -1.463 114.238 115.700 0.001 0.000 2.368 85 S HA -0.178 4.293 4.470 0.001 0.000 0.225 85 S C 1.807 176.522 174.600 0.191 0.000 1.030 85 S CA 1.594 59.869 58.200 0.125 0.000 0.999 85 S CB -0.477 62.732 63.200 0.014 0.000 0.844 85 S HN 0.678 nan 8.310 nan 0.000 0.459 86 W N 1.301 122.544 121.300 -0.096 0.000 2.388 86 W HA 0.076 4.737 4.660 0.002 0.000 0.294 86 W C 2.148 178.560 176.519 -0.179 0.000 1.212 86 W CA 0.134 57.360 57.345 -0.198 0.000 1.271 86 W CB -1.590 27.676 29.460 -0.325 0.000 1.126 86 W HN 0.378 nan 8.180 nan 0.000 0.535 87 L N -0.541 120.696 121.223 0.024 0.000 2.042 87 L HA -0.166 4.175 4.340 0.001 0.000 0.210 87 L C 2.186 178.959 176.870 -0.162 0.000 1.076 87 L CA 2.004 56.751 54.840 -0.156 0.000 0.749 87 L CB -1.026 40.809 42.059 -0.374 0.000 0.893 87 L HN -0.142 nan 8.230 nan 0.000 0.432 88 F N -1.125 118.871 119.950 0.077 0.000 2.270 88 F HA -0.096 4.432 4.527 0.001 0.000 0.295 88 F C 2.489 178.332 175.800 0.071 0.000 1.087 88 F CA 1.113 59.154 58.000 0.069 0.000 1.365 88 F CB -0.712 38.329 39.000 0.069 0.000 1.056 88 F HN 0.203 nan 8.300 nan 0.000 0.506 89 T N -3.039 111.670 114.554 0.258 0.000 2.937 89 T HA -0.123 4.227 4.350 0.001 0.000 0.260 89 T C 2.015 176.768 174.700 0.088 0.000 1.051 89 T CA 1.338 63.540 62.100 0.170 0.000 1.141 89 T CB -1.072 67.898 68.868 0.170 0.000 0.879 89 T HN 0.315 nan 8.240 nan 0.000 0.459 90 T N 0.900 115.460 114.554 0.010 0.000 2.746 90 T HA -0.009 4.342 4.350 0.001 0.000 0.267 90 T C -0.105 174.691 174.700 0.161 0.000 1.039 90 T CA 1.089 63.176 62.100 -0.021 0.000 1.142 90 T CB -1.687 66.999 68.868 -0.303 0.000 0.866 90 T HN 0.373 nan 8.240 nan 0.000 0.444 91 P HA 0.099 nan 4.420 nan 0.000 0.221 91 P C 1.768 179.150 177.300 0.137 0.000 1.150 91 P CA 0.644 63.828 63.100 0.141 0.000 0.800 91 P CB -0.206 31.566 31.700 0.119 0.000 0.787 92 L N -0.917 120.385 121.223 0.132 0.000 2.056 92 L HA -0.107 4.234 4.340 0.001 0.000 0.207 92 L C 2.801 179.735 176.870 0.107 0.000 1.078 92 L CA 1.148 56.058 54.840 0.118 0.000 0.749 92 L CB -0.945 41.188 42.059 0.123 0.000 0.901 92 L HN -0.107 nan 8.230 nan 0.000 0.433 93 L N -0.929 120.343 121.223 0.082 0.000 2.083 93 L HA -0.236 4.105 4.340 0.001 0.000 0.209 93 L C 2.473 179.382 176.870 0.065 0.000 1.083 93 L CA 0.663 55.488 54.840 -0.024 0.000 0.752 93 L CB -0.411 41.584 42.059 -0.106 0.000 0.899 93 L HN 0.229 nan 8.230 nan 0.000 0.433 94 L N -0.563 120.736 121.223 0.126 0.000 2.093 94 L HA -0.175 4.166 4.340 0.001 0.000 0.208 94 L C 2.343 179.324 176.870 0.185 0.000 1.085 94 L CA 1.634 56.553 54.840 0.131 0.000 0.755 94 L CB -0.794 41.342 42.059 0.129 0.000 0.904 94 L HN 0.184 nan 8.230 nan 0.000 0.435 95 L N -1.028 120.285 121.223 0.150 0.000 2.046 95 L HA -0.243 4.098 4.340 0.001 0.000 0.208 95 L C 2.279 179.230 176.870 0.135 0.000 1.077 95 L CA 1.178 56.090 54.840 0.120 0.000 0.747 95 L CB -0.486 41.619 42.059 0.077 0.000 0.896 95 L HN 0.259 nan 8.230 nan 0.000 0.432 96 D N 0.130 120.643 120.400 0.188 0.000 2.116 96 D HA -0.199 4.442 4.640 0.001 0.000 0.193 96 D C 2.338 178.873 176.300 0.393 0.000 0.998 96 D CA 1.338 55.522 54.000 0.305 0.000 0.836 96 D CB -0.104 40.950 40.800 0.423 0.000 0.951 96 D HN 0.219 nan 8.370 nan 0.000 0.449 97 L N 0.190 121.651 121.223 0.396 0.000 2.056 97 L HA -0.124 4.217 4.340 0.001 0.000 0.207 97 L C 2.559 179.611 176.870 0.303 0.000 1.078 97 L CA 1.067 56.176 54.840 0.450 0.000 0.749 97 L CB -0.420 41.959 42.059 0.532 0.000 0.901 97 L HN -0.018 nan 8.230 nan 0.000 0.433 98 A N -0.094 122.882 122.820 0.261 0.000 1.933 98 A HA -0.220 4.101 4.320 0.001 0.000 0.218 98 A C 2.192 179.718 177.584 -0.097 0.000 1.175 98 A CA 1.515 53.551 52.037 -0.003 0.000 0.628 98 A CB -0.602 18.470 19.000 0.118 0.000 0.814 98 A HN 0.312 nan 8.150 nan 0.000 0.444 99 L N -1.005 120.219 121.223 0.003 0.000 2.093 99 L HA -0.048 4.292 4.340 0.001 0.000 0.208 99 L C 2.181 179.115 176.870 0.107 0.000 1.085 99 L CA 1.565 56.373 54.840 -0.054 0.000 0.755 99 L CB -0.552 41.340 42.059 -0.278 0.000 0.904 99 L HN 0.359 nan 8.230 nan 0.000 0.435 100 L N -0.769 120.611 121.223 0.261 0.000 2.093 100 L HA -0.084 4.257 4.340 0.001 0.000 0.208 100 L C 2.107 178.954 176.870 -0.039 0.000 1.085 100 L CA 1.980 56.953 54.840 0.223 0.000 0.755 100 L CB -0.402 41.768 42.059 0.185 0.000 0.904 100 L HN 0.283 nan 8.230 nan 0.000 0.435 101 V N -4.051 115.723 119.914 -0.233 0.000 3.621 101 V HA 0.284 4.405 4.120 0.001 0.000 0.285 101 V C 0.617 176.501 176.094 -0.350 0.000 1.346 101 V CA 0.386 62.436 62.300 -0.417 0.000 1.104 101 V CB -0.698 30.641 31.823 -0.807 0.000 0.913 101 V HN 0.507 nan 8.190 nan 0.000 0.432 102 D N 1.070 121.324 120.400 -0.242 0.000 2.737 102 D HA -0.164 4.477 4.640 0.001 0.000 0.238 102 D C 0.349 176.508 176.300 -0.235 0.000 1.157 102 D CA 0.884 54.773 54.000 -0.185 0.000 0.694 102 D CB -1.067 39.657 40.800 -0.127 0.000 1.021 102 D HN 1.151 nan 8.370 nan 0.000 0.420 103 A N 1.324 123.951 122.820 -0.322 0.000 2.386 103 A HA 0.377 4.698 4.320 0.001 0.000 0.248 103 A C 0.458 177.971 177.584 -0.118 0.000 1.082 103 A CA -0.132 51.721 52.037 -0.307 0.000 0.789 103 A CB 0.463 19.201 19.000 -0.437 0.000 1.025 103 A HN 0.335 nan 8.150 nan 0.000 0.490 104 D N 0.506 120.872 120.400 -0.058 0.000 2.372 104 D HA 0.170 4.811 4.640 0.001 0.000 0.243 104 D C 1.062 177.375 176.300 0.022 0.000 1.121 104 D CA 0.066 54.060 54.000 -0.011 0.000 0.898 104 D CB 0.882 41.688 40.800 0.010 0.000 1.202 104 D HN 0.583 nan 8.370 nan 0.000 0.428 105 Q N 1.419 121.230 119.800 0.019 0.000 2.135 105 Q HA -0.090 4.251 4.340 0.001 0.000 0.204 105 Q C 1.960 177.992 176.000 0.053 0.000 0.981 105 Q CA 1.888 57.710 55.803 0.032 0.000 0.856 105 Q CB -0.535 28.215 28.738 0.020 0.000 0.902 105 Q HN 0.718 nan 8.270 nan 0.000 0.425 106 G N -1.422 107.410 108.800 0.053 0.000 2.421 106 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 106 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 106 G C 1.413 176.372 174.900 0.098 0.000 1.171 106 G CA 1.281 46.421 45.100 0.066 0.000 0.775 106 G HN 0.413 nan 8.290 nan 0.000 0.543 107 T N 1.309 115.933 114.554 0.118 0.000 2.821 107 T HA -0.007 4.344 4.350 0.001 0.000 0.267 107 T C 2.380 177.191 174.700 0.186 0.000 1.046 107 T CA 0.821 63.024 62.100 0.172 0.000 1.139 107 T CB -0.110 68.887 68.868 0.215 0.000 0.871 107 T HN 0.253 nan 8.240 nan 0.000 0.454 108 I N 0.649 121.313 120.570 0.158 0.000 2.252 108 I HA -0.113 4.058 4.170 0.001 0.000 0.245 108 I C 2.249 178.442 176.117 0.127 0.000 1.102 108 I CA 1.158 62.550 61.300 0.153 0.000 1.385 108 I CB -0.385 37.681 38.000 0.110 0.000 1.064 108 I HN 0.193 nan 8.210 nan 0.000 0.414 109 L N 0.527 121.812 121.223 0.104 0.000 2.083 109 L HA -0.196 4.145 4.340 0.001 0.000 0.209 109 L C 2.826 179.757 176.870 0.102 0.000 1.083 109 L CA 1.306 56.199 54.840 0.088 0.000 0.752 109 L CB -0.624 41.475 42.059 0.067 0.000 0.899 109 L HN 0.246 nan 8.230 nan 0.000 0.433 110 A N -0.136 122.763 122.820 0.131 0.000 1.930 110 A HA -0.130 4.191 4.320 0.001 0.000 0.217 110 A C 2.236 179.962 177.584 0.236 0.000 1.175 110 A CA 1.186 53.321 52.037 0.162 0.000 0.627 110 A CB -0.537 18.594 19.000 0.218 0.000 0.815 110 A HN 0.336 nan 8.150 nan 0.000 0.443 111 L N -0.592 120.764 121.223 0.222 0.000 2.027 111 L HA -0.152 4.189 4.340 0.001 0.000 0.206 111 L C 2.527 179.491 176.870 0.155 0.000 1.074 111 L CA 1.139 56.091 54.840 0.188 0.000 0.745 111 L CB -0.536 41.582 42.059 0.098 0.000 0.898 111 L HN 0.242 nan 8.230 nan 0.000 0.433 112 V N 0.097 120.088 119.914 0.128 0.000 2.407 112 V HA -0.207 3.914 4.120 0.001 0.000 0.248 112 V C 2.582 178.729 176.094 0.088 0.000 1.055 112 V CA 1.919 64.283 62.300 0.105 0.000 1.049 112 V CB -1.240 30.638 31.823 0.092 0.000 0.662 112 V HN 0.583 nan 8.190 nan 0.000 0.455 113 G N -0.299 108.551 108.800 0.084 0.000 2.421 113 G HA2 -0.194 3.767 3.960 0.001 0.000 0.216 113 G HA3 -0.194 3.767 3.960 0.001 0.000 0.216 113 G C 1.760 176.691 174.900 0.051 0.000 1.171 113 G CA 0.978 46.111 45.100 0.054 0.000 0.775 113 G HN 0.602 nan 8.290 nan 0.000 0.543 114 A N 0.471 123.342 122.820 0.086 0.000 1.969 114 A HA -0.057 4.264 4.320 0.001 0.000 0.218 114 A C 2.083 179.722 177.584 0.092 0.000 1.169 114 A CA 1.968 54.061 52.037 0.094 0.000 0.635 114 A CB -0.458 18.685 19.000 0.238 0.000 0.810 114 A HN 0.391 nan 8.150 nan 0.000 0.445 115 D N -0.309 120.155 120.400 0.106 0.000 2.117 115 D HA -0.099 4.542 4.640 0.001 0.000 0.198 115 D C 2.056 178.376 176.300 0.034 0.000 0.982 115 D CA 1.455 55.506 54.000 0.086 0.000 0.828 115 D CB -0.227 40.643 40.800 0.115 0.000 0.967 115 D HN 0.367 nan 8.370 nan 0.000 0.464 116 G N 1.147 109.967 108.800 0.032 0.000 2.418 116 G HA2 -0.201 3.759 3.960 0.001 0.000 0.217 116 G HA3 -0.201 3.759 3.960 0.001 0.000 0.217 116 G C 1.942 176.844 174.900 0.003 0.000 1.158 116 G CA 0.431 45.537 45.100 0.009 0.000 0.771 116 G HN 0.321 nan 8.290 nan 0.000 0.545 117 I N 0.252 120.830 120.570 0.013 0.000 2.226 117 I HA -0.185 3.986 4.170 0.001 0.000 0.245 117 I C 2.779 178.900 176.117 0.007 0.000 1.100 117 I CA 1.228 62.536 61.300 0.014 0.000 1.374 117 I CB -0.216 37.793 38.000 0.016 0.000 1.057 117 I HN 0.230 nan 8.210 nan 0.000 0.413 118 M N 0.823 120.421 119.600 -0.003 0.000 2.065 118 M HA -0.244 4.237 4.480 0.001 0.000 0.259 118 M C 2.286 178.564 176.300 -0.037 0.000 1.069 118 M CA 2.078 57.355 55.300 -0.038 0.000 1.110 118 M CB 0.009 32.581 32.600 -0.047 0.000 1.328 118 M HN 0.084 nan 8.290 nan 0.000 0.405 119 I N 0.248 120.811 120.570 -0.013 0.000 2.252 119 I HA -0.129 4.041 4.170 0.001 0.000 0.245 119 I C 2.679 178.831 176.117 0.058 0.000 1.102 119 I CA 1.560 62.901 61.300 0.068 0.000 1.385 119 I CB -2.378 35.663 38.000 0.067 0.000 1.064 119 I HN 0.430 nan 8.210 nan 0.000 0.414 120 G N 1.253 110.049 108.800 -0.007 0.000 2.459 120 G HA2 -0.289 3.672 3.960 0.001 0.000 0.217 120 G HA3 -0.289 3.672 3.960 0.001 0.000 0.217 120 G C 1.675 176.511 174.900 -0.107 0.000 1.183 120 G CA 1.826 46.890 45.100 -0.059 0.000 0.776 120 G HN 0.476 nan 8.290 nan 0.000 0.552 121 T N -1.189 113.338 114.554 -0.044 0.000 2.962 121 T HA 0.123 4.474 4.350 0.001 0.000 0.270 121 T C 2.365 177.045 174.700 -0.033 0.000 1.088 121 T CA 1.428 63.525 62.100 -0.006 0.000 1.127 121 T CB -0.301 68.716 68.868 0.247 0.000 0.883 121 T HN 0.261 nan 8.240 nan 0.000 0.493 122 G N 1.413 110.188 108.800 -0.041 0.000 2.408 122 G HA2 -0.041 3.920 3.960 0.001 0.000 0.217 122 G HA3 -0.041 3.920 3.960 0.001 0.000 0.217 122 G C 1.391 176.251 174.900 -0.066 0.000 1.150 122 G CA 0.788 45.880 45.100 -0.012 0.000 0.776 122 G HN 0.465 nan 8.290 nan 0.000 0.542 123 L N 0.862 121.884 121.223 -0.334 0.000 2.109 123 L HA 0.099 4.440 4.340 0.001 0.000 0.207 123 L C 2.853 179.447 176.870 -0.460 0.000 1.086 123 L CA 1.216 55.632 54.840 -0.708 0.000 0.760 123 L CB -0.463 41.229 42.059 -0.611 0.000 0.910 123 L HN 0.068 nan 8.230 nan 0.000 0.437 124 V N 0.102 119.764 119.914 -0.420 0.000 2.407 124 V HA -0.197 3.924 4.120 0.001 0.000 0.248 124 V C 2.587 178.404 176.094 -0.463 0.000 1.055 124 V CA 1.742 63.692 62.300 -0.583 0.000 1.049 124 V CB -1.553 29.630 31.823 -1.067 0.000 0.662 124 V HN 0.620 nan 8.190 nan 0.000 0.455 125 G N -0.601 108.096 108.800 -0.172 0.000 2.422 125 G HA2 -0.133 3.828 3.960 0.001 0.000 0.218 125 G HA3 -0.133 3.828 3.960 0.001 0.000 0.218 125 G C 1.670 176.741 174.900 0.284 0.000 1.140 125 G CA 0.912 46.163 45.100 0.251 0.000 0.775 125 G HN 0.608 nan 8.290 nan 0.000 0.545 126 A N 0.153 123.071 122.820 0.163 0.000 2.016 126 A HA 0.307 4.628 4.320 0.001 0.000 0.217 126 A C 2.252 179.722 177.584 -0.190 0.000 1.162 126 A CA 0.639 52.658 52.037 -0.030 0.000 0.662 126 A CB -0.154 18.763 19.000 -0.138 0.000 0.812 126 A HN 0.344 nan 8.150 nan 0.000 0.450 127 L N -0.776 120.306 121.223 -0.234 0.000 2.446 127 L HA 0.037 4.378 4.340 0.001 0.000 0.219 127 L C 1.370 178.162 176.870 -0.129 0.000 1.116 127 L CA 0.197 54.906 54.840 -0.219 0.000 0.844 127 L CB -0.349 41.565 42.059 -0.242 0.000 0.970 127 L HN 0.294 nan 8.230 nan 0.000 0.457 128 T N 1.148 115.641 114.554 -0.101 0.000 2.905 128 T HA -0.060 4.291 4.350 0.001 0.000 0.299 128 T C 1.364 176.061 174.700 -0.004 0.000 1.024 128 T CA -0.136 61.943 62.100 -0.035 0.000 1.151 128 T CB 0.616 69.532 68.868 0.079 0.000 0.987 128 T HN 0.234 nan 8.240 nan 0.000 0.535 129 K N 4.410 124.813 120.400 0.005 0.000 2.305 129 K HA 0.083 4.404 4.320 0.001 0.000 0.199 129 K C 0.687 177.330 176.600 0.071 0.000 1.047 129 K CA 0.497 56.799 56.287 0.026 0.000 0.976 129 K CB -0.332 32.177 32.500 0.016 0.000 0.765 129 K HN 0.389 nan 8.250 nan 0.000 0.474 130 V N 1.536 121.514 119.914 0.107 0.000 2.628 130 V HA 0.317 4.438 4.120 0.001 0.000 0.306 130 V C -0.758 175.482 176.094 0.243 0.000 1.045 130 V CA -1.293 61.115 62.300 0.179 0.000 0.905 130 V CB 1.153 33.093 31.823 0.196 0.000 0.997 130 V HN 0.259 nan 8.190 nan 0.000 0.436 131 Y N 4.463 124.842 120.300 0.131 0.000 2.245 131 Y HA 0.284 4.835 4.550 0.002 0.000 0.355 131 Y C 1.860 177.879 175.900 0.198 0.000 1.278 131 Y CA 2.045 60.228 58.100 0.139 0.000 1.593 131 Y CB 0.827 39.359 38.460 0.121 0.000 1.393 131 Y HN 1.052 nan 8.280 nan 0.000 0.662 132 S N -0.281 115.527 115.700 0.180 0.000 1.703 132 S HA -0.391 4.080 4.470 0.001 0.000 0.232 132 S C 1.259 175.924 174.600 0.108 0.000 0.865 132 S CA 1.746 60.089 58.200 0.237 0.000 1.462 132 S CB -1.975 61.354 63.200 0.214 0.000 1.879 132 S HN 0.844 nan 8.310 nan 0.000 0.532 133 Y N 2.177 122.528 120.300 0.085 0.000 2.439 133 Y HA 0.102 4.653 4.550 0.001 0.000 0.292 133 Y C 2.458 178.426 175.900 0.114 0.000 1.130 133 Y CA 1.640 59.793 58.100 0.088 0.000 1.254 133 Y CB -0.095 38.464 38.460 0.165 0.000 1.000 133 Y HN 0.362 nan 8.280 nan 0.000 0.554 134 R N -0.748 119.813 120.500 0.103 0.000 2.103 134 R HA -0.207 4.134 4.340 0.001 0.000 0.242 134 R C 1.727 178.029 176.300 0.002 0.000 1.142 134 R CA 2.027 58.114 56.100 -0.022 0.000 0.960 134 R CB -0.650 29.298 30.300 -0.587 0.000 0.858 134 R HN 0.331 nan 8.270 nan 0.000 0.439 135 F N -0.375 119.663 119.950 0.148 0.000 2.456 135 F HA -0.080 4.448 4.527 0.001 0.000 0.298 135 F C 2.252 178.150 175.800 0.163 0.000 1.104 135 F CA 0.299 58.387 58.000 0.147 0.000 1.435 135 F CB -0.167 38.814 39.000 -0.032 0.000 1.078 135 F HN -0.201 nan 8.300 nan 0.000 0.546 136 V N -0.961 119.035 119.914 0.136 0.000 2.307 136 V HA -0.291 3.830 4.120 0.001 0.000 0.245 136 V C 1.941 177.945 176.094 -0.150 0.000 1.045 136 V CA 1.721 63.957 62.300 -0.107 0.000 1.024 136 V CB -0.698 30.898 31.823 -0.379 0.000 0.651 136 V HN 0.423 nan 8.190 nan 0.000 0.449 137 W N -1.282 120.117 121.300 0.166 0.000 2.388 137 W HA -0.145 4.516 4.660 0.001 0.000 0.294 137 W C 2.434 178.949 176.519 -0.007 0.000 1.212 137 W CA 0.892 58.282 57.345 0.075 0.000 1.271 137 W CB -0.526 28.976 29.460 0.070 0.000 1.126 137 W HN 0.367 nan 8.180 nan 0.000 0.535 138 W N 1.232 122.514 121.300 -0.030 0.000 2.363 138 W HA -0.193 4.468 4.660 0.002 0.000 0.296 138 W C 2.306 178.770 176.519 -0.093 0.000 1.212 138 W CA 2.754 59.945 57.345 -0.256 0.000 1.260 138 W CB -0.497 28.831 29.460 -0.219 0.000 1.131 138 W HN -0.141 nan 8.180 nan 0.000 0.530 139 A N 0.423 123.374 122.820 0.218 0.000 1.898 139 A HA -0.154 4.167 4.320 0.001 0.000 0.216 139 A C 1.986 179.489 177.584 -0.136 0.000 1.181 139 A CA 1.889 53.936 52.037 0.018 0.000 0.620 139 A CB -0.938 18.162 19.000 0.165 0.000 0.819 139 A HN 0.402 nan 8.150 nan 0.000 0.442 140 I N -0.841 119.680 120.570 -0.082 0.000 2.252 140 I HA -0.192 3.979 4.170 0.001 0.000 0.245 140 I C 2.828 178.891 176.117 -0.090 0.000 1.102 140 I CA 1.443 62.701 61.300 -0.070 0.000 1.385 140 I CB -0.250 37.740 38.000 -0.017 0.000 1.064 140 I HN 0.410 nan 8.210 nan 0.000 0.414 141 S N 0.214 115.841 115.700 -0.122 0.000 2.368 141 S HA -0.186 4.285 4.470 0.001 0.000 0.225 141 S C 2.068 176.508 174.600 -0.266 0.000 1.030 141 S CA 2.241 60.336 58.200 -0.175 0.000 0.999 141 S CB -0.322 62.738 63.200 -0.234 0.000 0.844 141 S HN 0.414 nan 8.310 nan 0.000 0.459 142 T N 1.877 116.157 114.554 -0.456 0.000 2.867 142 T HA 0.076 4.427 4.350 0.001 0.000 0.268 142 T C 2.035 176.586 174.700 -0.248 0.000 1.057 142 T CA 1.168 62.978 62.100 -0.484 0.000 1.136 142 T CB -0.586 67.736 68.868 -0.910 0.000 0.874 142 T HN 0.522 nan 8.240 nan 0.000 0.466 143 A N 1.425 124.130 122.820 -0.192 0.000 1.930 143 A HA 0.195 4.515 4.320 0.001 0.000 0.217 143 A C 2.635 180.205 177.584 -0.024 0.000 1.175 143 A CA 1.693 53.675 52.037 -0.092 0.000 0.627 143 A CB -1.019 17.931 19.000 -0.082 0.000 0.815 143 A HN 0.496 nan 8.150 nan 0.000 0.443 144 A N -0.586 122.215 122.820 -0.032 0.000 1.902 144 A HA -0.132 4.189 4.320 0.001 0.000 0.217 144 A C 2.281 179.920 177.584 0.091 0.000 1.181 144 A CA 1.852 53.911 52.037 0.036 0.000 0.623 144 A CB -0.530 18.474 19.000 0.007 0.000 0.818 144 A HN 0.609 nan 8.150 nan 0.000 0.443 145 M N -0.519 119.093 119.600 0.020 0.000 2.132 145 M HA -0.078 4.403 4.480 0.001 0.000 0.263 145 M C 1.878 178.215 176.300 0.061 0.000 1.065 145 M CA 1.555 56.888 55.300 0.055 0.000 1.122 145 M CB -0.287 32.313 32.600 -0.000 0.000 1.365 145 M HN 0.415 nan 8.290 nan 0.000 0.411 146 L N -0.740 120.505 121.223 0.035 0.000 2.083 146 L HA -0.243 4.098 4.340 0.001 0.000 0.209 146 L C 2.543 179.479 176.870 0.109 0.000 1.083 146 L CA 1.565 56.438 54.840 0.054 0.000 0.752 146 L CB -0.975 41.098 42.059 0.024 0.000 0.899 146 L HN 0.407 nan 8.230 nan 0.000 0.433 147 Y N 0.756 121.067 120.300 0.019 0.000 2.145 147 Y HA -0.260 4.291 4.550 0.000 0.000 0.286 147 Y C 2.423 178.369 175.900 0.078 0.000 1.145 147 Y CA 1.602 59.726 58.100 0.041 0.000 1.148 147 Y CB -0.092 38.368 38.460 -0.000 0.000 0.981 147 Y HN -0.009 nan 8.280 nan 0.000 0.507 148 I N 0.186 120.696 120.570 -0.099 0.000 2.163 148 I HA -0.360 3.810 4.170 0.001 0.000 0.243 148 I C 2.289 178.247 176.117 -0.266 0.000 1.085 148 I CA 1.569 62.732 61.300 -0.227 0.000 1.347 148 I CB -0.485 37.491 38.000 -0.040 0.000 1.044 148 I HN 0.297 nan 8.210 nan 0.000 0.408 149 L N -0.752 120.390 121.223 -0.136 0.000 2.131 149 L HA -0.242 4.099 4.340 0.001 0.000 0.210 149 L C 2.662 179.513 176.870 -0.032 0.000 1.092 149 L CA 1.330 56.099 54.840 -0.117 0.000 0.759 149 L CB -0.796 41.232 42.059 -0.050 0.000 0.903 149 L HN 0.277 nan 8.230 nan 0.000 0.435 150 Y N 0.406 120.662 120.300 -0.074 0.000 2.181 150 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 150 Y C 2.386 178.306 175.900 0.033 0.000 1.146 150 Y CA 1.491 59.648 58.100 0.094 0.000 1.164 150 Y CB -0.109 38.383 38.460 0.055 0.000 0.982 150 Y HN -0.168 nan 8.280 nan 0.000 0.515 151 V N 0.458 120.274 119.914 -0.163 0.000 2.358 151 V HA -0.306 3.815 4.120 0.001 0.000 0.246 151 V C 2.377 178.214 176.094 -0.428 0.000 1.047 151 V CA 1.925 64.039 62.300 -0.311 0.000 1.035 151 V CB -0.657 30.859 31.823 -0.512 0.000 0.658 151 V HN 0.441 nan 8.190 nan 0.000 0.452 152 L N -1.582 119.358 121.223 -0.472 0.000 2.027 152 L HA -0.149 4.192 4.340 0.001 0.000 0.206 152 L C 2.359 179.175 176.870 -0.090 0.000 1.074 152 L CA 1.851 56.453 54.840 -0.397 0.000 0.745 152 L CB -0.565 41.286 42.059 -0.346 0.000 0.898 152 L HN 0.299 nan 8.230 nan 0.000 0.433 153 F N -0.321 119.447 119.950 -0.304 0.000 2.128 153 F HA -0.177 4.350 4.527 0.001 0.000 0.295 153 F C 2.033 177.492 175.800 -0.568 0.000 1.100 153 F CA 1.567 59.292 58.000 -0.458 0.000 1.260 153 F CB 0.039 38.631 39.000 -0.680 0.000 1.009 153 F HN -0.138 nan 8.300 nan 0.000 0.476 154 F N -0.867 119.040 119.950 -0.071 0.000 2.343 154 F HA 0.233 4.761 4.527 0.002 0.000 0.286 154 F C 2.495 178.220 175.800 -0.126 0.000 1.057 154 F CA 0.884 58.788 58.000 -0.160 0.000 1.365 154 F CB -1.341 37.386 39.000 -0.455 0.000 1.114 154 F HN -0.093 nan 8.300 nan 0.000 0.545 155 G N 0.019 108.838 108.800 0.032 0.000 2.434 155 G HA2 -0.200 3.761 3.960 0.001 0.000 0.214 155 G HA3 -0.200 3.761 3.960 0.001 0.000 0.214 155 G C 1.515 176.529 174.900 0.190 0.000 1.202 155 G CA 0.540 45.703 45.100 0.105 0.000 0.788 155 G HN 0.144 nan 8.290 nan 0.000 0.539 156 F N 1.826 121.702 119.950 -0.123 0.000 2.234 156 F HA 0.010 4.537 4.527 0.000 0.000 0.299 156 F C 3.032 178.555 175.800 -0.461 0.000 1.087 156 F CA 1.147 58.965 58.000 -0.303 0.000 1.340 156 F CB -1.053 37.772 39.000 -0.292 0.000 1.031 156 F HN 0.063 nan 8.300 nan 0.000 0.500 157 T N -0.825 113.737 114.554 0.013 0.000 2.746 157 T HA -0.161 4.189 4.350 0.001 0.000 0.267 157 T C 2.317 176.972 174.700 -0.075 0.000 1.039 157 T CA 1.667 63.770 62.100 0.006 0.000 1.142 157 T CB -0.367 68.462 68.868 -0.065 0.000 0.866 157 T HN 0.171 nan 8.240 nan 0.000 0.444 158 S N 1.304 116.976 115.700 -0.046 0.000 2.359 158 S HA -0.111 4.360 4.470 0.001 0.000 0.224 158 S C 2.072 176.620 174.600 -0.087 0.000 1.035 158 S CA 1.153 59.330 58.200 -0.039 0.000 1.018 158 S CB -0.200 63.000 63.200 -0.001 0.000 0.876 158 S HN 0.545 nan 8.310 nan 0.000 0.448 159 K N 1.462 121.777 120.400 -0.142 0.000 2.057 159 K HA 0.022 4.342 4.320 0.001 0.000 0.207 159 K C 2.458 178.922 176.600 -0.226 0.000 1.049 159 K CA 1.163 57.335 56.287 -0.193 0.000 0.931 159 K CB -0.361 31.974 32.500 -0.275 0.000 0.714 159 K HN 0.331 nan 8.250 nan 0.000 0.440 160 A N 1.848 124.476 122.820 -0.321 0.000 1.933 160 A HA -0.214 4.106 4.320 0.001 0.000 0.218 160 A C 1.860 179.369 177.584 -0.125 0.000 1.175 160 A CA 1.526 53.396 52.037 -0.278 0.000 0.628 160 A CB -0.408 18.363 19.000 -0.382 0.000 0.814 160 A HN 0.310 nan 8.150 nan 0.000 0.444 161 E N 0.225 120.370 120.200 -0.092 0.000 2.265 161 E HA -0.116 4.235 4.350 0.001 0.000 0.196 161 E C 1.801 178.371 176.600 -0.050 0.000 0.996 161 E CA 1.166 57.535 56.400 -0.052 0.000 0.832 161 E CB -0.124 29.554 29.700 -0.037 0.000 0.756 161 E HN 0.784 nan 8.360 nan 0.000 0.491 162 S N -0.511 115.149 115.700 -0.066 0.000 2.577 162 S HA 0.154 4.625 4.470 0.001 0.000 0.219 162 S C 0.828 175.394 174.600 -0.057 0.000 0.962 162 S CA -0.243 57.924 58.200 -0.055 0.000 0.921 162 S CB 0.182 63.349 63.200 -0.055 0.000 0.789 162 S HN -0.027 nan 8.310 nan 0.000 0.497 163 M N 1.282 120.842 119.600 -0.067 0.000 2.705 163 M HA 0.439 4.920 4.480 0.001 0.000 0.272 163 M C 0.487 176.762 176.300 -0.042 0.000 1.172 163 M CA -0.711 54.553 55.300 -0.060 0.000 0.901 163 M CB 0.469 33.021 32.600 -0.081 0.000 1.516 163 M HN 0.148 nan 8.290 nan 0.000 0.530 164 R N 1.012 121.492 120.500 -0.034 0.000 2.583 164 R HA -0.011 4.330 4.340 0.001 0.000 0.274 164 R C -1.830 174.455 176.300 -0.025 0.000 0.998 164 R CA -0.622 55.464 56.100 -0.024 0.000 1.081 164 R CB 0.239 30.529 30.300 -0.016 0.000 0.940 164 R HN 0.225 nan 8.270 nan 0.000 0.413 165 P HA -0.230 nan 4.420 nan 0.000 0.216 165 P C 0.173 177.458 177.300 -0.024 0.000 1.154 165 P CA 1.635 64.722 63.100 -0.022 0.000 0.865 165 P CB 0.141 31.829 31.700 -0.021 0.000 0.789 166 E N -0.891 119.295 120.200 -0.025 0.000 2.085 166 E HA -0.130 4.221 4.350 0.001 0.000 0.194 166 E C 1.941 178.520 176.600 -0.036 0.000 0.994 166 E CA 1.090 57.472 56.400 -0.030 0.000 0.801 166 E CB -0.539 29.146 29.700 -0.024 0.000 0.743 166 E HN 0.078 nan 8.360 nan 0.000 0.453 167 V N 1.152 121.047 119.914 -0.032 0.000 2.379 167 V HA -0.227 3.894 4.120 0.001 0.000 0.245 167 V C 2.291 178.387 176.094 0.004 0.000 1.044 167 V CA 1.727 64.008 62.300 -0.032 0.000 1.036 167 V CB -0.622 31.177 31.823 -0.040 0.000 0.664 167 V HN 0.312 nan 8.190 nan 0.000 0.453 168 A N -0.656 122.162 122.820 -0.003 0.000 1.902 168 A HA -0.243 4.078 4.320 0.001 0.000 0.217 168 A C 2.565 180.170 177.584 0.036 0.000 1.181 168 A CA 2.327 54.379 52.037 0.025 0.000 0.623 168 A CB -0.812 18.184 19.000 -0.007 0.000 0.818 168 A HN 0.473 nan 8.150 nan 0.000 0.443 169 S N -1.140 114.555 115.700 -0.008 0.000 2.356 169 S HA -0.137 4.334 4.470 0.001 0.000 0.223 169 S C 2.084 176.649 174.600 -0.058 0.000 1.032 169 S CA 2.197 60.377 58.200 -0.034 0.000 1.005 169 S CB -0.576 62.600 63.200 -0.040 0.000 0.867 169 S HN 0.611 nan 8.310 nan 0.000 0.449 170 T N 1.418 115.937 114.554 -0.059 0.000 2.821 170 T HA -0.018 4.332 4.350 0.001 0.000 0.267 170 T C 1.354 175.984 174.700 -0.117 0.000 1.046 170 T CA 1.327 63.363 62.100 -0.106 0.000 1.139 170 T CB -0.491 68.299 68.868 -0.130 0.000 0.871 170 T HN 0.525 nan 8.240 nan 0.000 0.454 171 F N 2.318 122.180 119.950 -0.146 0.000 2.102 171 F HA -0.061 4.467 4.527 0.002 0.000 0.298 171 F C 2.088 177.804 175.800 -0.140 0.000 1.105 171 F CA 1.279 59.201 58.000 -0.130 0.000 1.239 171 F CB -0.249 38.690 39.000 -0.103 0.000 0.991 171 F HN -0.027 nan 8.300 nan 0.000 0.474 172 K N -0.090 120.119 120.400 -0.317 0.000 2.103 172 K HA -0.145 4.175 4.320 0.001 0.000 0.207 172 K C 2.027 178.398 176.600 -0.381 0.000 1.048 172 K CA 1.641 57.687 56.287 -0.402 0.000 0.930 172 K CB -0.529 31.858 32.500 -0.188 0.000 0.716 172 K HN 0.231 nan 8.250 nan 0.000 0.444 173 V N 1.718 121.465 119.914 -0.278 0.000 2.307 173 V HA -0.211 3.910 4.120 0.001 0.000 0.245 173 V C 2.198 178.139 176.094 -0.256 0.000 1.045 173 V CA 1.499 63.668 62.300 -0.218 0.000 1.024 173 V CB -0.375 31.348 31.823 -0.167 0.000 0.651 173 V HN 0.269 nan 8.190 nan 0.000 0.449 174 L N -0.110 120.908 121.223 -0.341 0.000 2.083 174 L HA -0.158 4.183 4.340 0.001 0.000 0.209 174 L C 2.796 179.499 176.870 -0.279 0.000 1.083 174 L CA 1.585 56.223 54.840 -0.336 0.000 0.752 174 L CB -0.664 41.131 42.059 -0.440 0.000 0.899 174 L HN 0.308 nan 8.230 nan 0.000 0.433 175 R N 0.736 120.904 120.500 -0.553 0.000 2.073 175 R HA -0.166 4.174 4.340 0.001 0.000 0.234 175 R C 1.883 178.012 176.300 -0.285 0.000 1.134 175 R CA 1.854 57.612 56.100 -0.570 0.000 0.952 175 R CB -0.389 29.293 30.300 -1.031 0.000 0.850 175 R HN 0.384 nan 8.270 nan 0.000 0.433 176 N N 0.512 119.071 118.700 -0.236 0.000 2.120 176 N HA -0.121 4.620 4.740 0.001 0.000 0.188 176 N C 1.884 177.373 175.510 -0.035 0.000 1.024 176 N CA 1.301 54.303 53.050 -0.080 0.000 0.852 176 N CB -0.432 38.011 38.487 -0.073 0.000 1.003 176 N HN 0.051 nan 8.380 nan 0.000 0.424 177 V N 0.971 120.861 119.914 -0.040 0.000 2.358 177 V HA -0.191 3.930 4.120 0.001 0.000 0.246 177 V C 2.147 178.293 176.094 0.086 0.000 1.047 177 V CA 1.776 64.100 62.300 0.040 0.000 1.035 177 V CB -0.875 30.985 31.823 0.061 0.000 0.658 177 V HN 0.351 nan 8.190 nan 0.000 0.452 178 T N -0.043 114.528 114.554 0.028 0.000 2.708 178 T HA -0.165 4.186 4.350 0.001 0.000 0.266 178 T C 1.960 176.572 174.700 -0.148 0.000 1.037 178 T CA 1.677 63.715 62.100 -0.102 0.000 1.146 178 T CB -0.255 68.418 68.868 -0.325 0.000 0.865 178 T HN 0.269 nan 8.240 nan 0.000 0.435 179 V N 1.339 121.187 119.914 -0.110 0.000 2.287 179 V HA -0.166 3.954 4.120 0.001 0.000 0.248 179 V C 2.670 178.797 176.094 0.057 0.000 1.053 179 V CA 1.473 63.748 62.300 -0.041 0.000 1.027 179 V CB -0.770 31.057 31.823 0.006 0.000 0.646 179 V HN 0.319 nan 8.190 nan 0.000 0.447 180 V N -0.376 119.579 119.914 0.069 0.000 2.307 180 V HA -0.225 3.896 4.120 0.001 0.000 0.245 180 V C 2.280 178.468 176.094 0.156 0.000 1.045 180 V CA 1.914 64.268 62.300 0.091 0.000 1.024 180 V CB -0.542 31.320 31.823 0.065 0.000 0.651 180 V HN 0.420 nan 8.190 nan 0.000 0.449 181 L N -1.778 119.576 121.223 0.219 0.000 2.017 181 L HA -0.171 4.170 4.340 0.001 0.000 0.208 181 L C 2.506 179.661 176.870 0.474 0.000 1.073 181 L CA 1.817 56.842 54.840 0.308 0.000 0.745 181 L CB -0.612 41.664 42.059 0.362 0.000 0.894 181 L HN 0.383 nan 8.230 nan 0.000 0.432 182 W N 0.195 121.581 121.300 0.145 0.000 2.363 182 W HA -0.127 4.535 4.660 0.002 0.000 0.296 182 W C 2.892 179.495 176.519 0.140 0.000 1.212 182 W CA 1.010 58.415 57.345 0.100 0.000 1.260 182 W CB -1.036 28.383 29.460 -0.068 0.000 1.131 182 W HN 0.009 nan 8.180 nan 0.000 0.530 183 S N -0.055 115.833 115.700 0.313 0.000 2.419 183 S HA -0.119 4.352 4.470 0.001 0.000 0.233 183 S C 1.988 176.701 174.600 0.188 0.000 1.016 183 S CA 1.249 59.565 58.200 0.193 0.000 0.974 183 S CB -0.584 62.690 63.200 0.124 0.000 0.786 183 S HN 0.245 nan 8.310 nan 0.000 0.492 184 A N 0.089 123.024 122.820 0.191 0.000 2.014 184 A HA 0.002 4.323 4.320 0.001 0.000 0.218 184 A C 1.711 179.361 177.584 0.110 0.000 1.163 184 A CA 0.873 52.970 52.037 0.100 0.000 0.652 184 A CB -0.705 18.297 19.000 0.003 0.000 0.808 184 A HN 0.508 nan 8.150 nan 0.000 0.449 185 Y N 0.775 121.131 120.300 0.093 0.000 2.097 185 Y HA -0.150 4.401 4.550 0.002 0.000 0.282 185 Y C 0.003 176.075 175.900 0.287 0.000 1.152 185 Y CA 2.235 60.439 58.100 0.173 0.000 1.136 185 Y CB -1.384 37.003 38.460 -0.121 0.000 0.975 185 Y HN 0.331 nan 8.280 nan 0.000 0.498 186 P HA -0.126 nan 4.420 nan 0.000 0.218 186 P C 1.721 179.434 177.300 0.690 0.000 1.149 186 P CA 1.598 64.975 63.100 0.463 0.000 0.817 186 P CB -0.031 31.743 31.700 0.123 0.000 0.785 187 V N 0.382 120.547 119.914 0.418 0.000 2.270 187 V HA -0.185 3.935 4.120 0.001 0.000 0.245 187 V C 2.844 179.070 176.094 0.221 0.000 1.043 187 V CA 1.721 64.200 62.300 0.298 0.000 1.014 187 V CB -1.264 30.657 31.823 0.164 0.000 0.645 187 V HN -0.064 nan 8.190 nan 0.000 0.447 188 V N -1.281 118.708 119.914 0.125 0.000 2.332 188 V HA -0.303 3.818 4.120 0.001 0.000 0.248 188 V C 2.007 178.164 176.094 0.104 0.000 1.055 188 V CA 2.396 64.648 62.300 -0.080 0.000 1.038 188 V CB -0.745 30.764 31.823 -0.524 0.000 0.651 188 V HN 0.768 nan 8.190 nan 0.000 0.450 189 W N 0.135 121.576 121.300 0.234 0.000 2.355 189 W HA -0.196 4.466 4.660 0.002 0.000 0.309 189 W C 2.336 178.970 176.519 0.193 0.000 1.206 189 W CA 1.868 59.437 57.345 0.373 0.000 1.284 189 W CB -0.110 29.689 29.460 0.564 0.000 1.145 189 W HN 0.185 nan 8.180 nan 0.000 0.502 190 L N 1.091 122.660 121.223 0.576 0.000 2.083 190 L HA -0.171 4.170 4.340 0.001 0.000 0.209 190 L C 2.247 179.186 176.870 0.115 0.000 1.083 190 L CA 2.111 57.104 54.840 0.256 0.000 0.752 190 L CB -0.574 41.478 42.059 -0.011 0.000 0.899 190 L HN 0.240 nan 8.230 nan 0.000 0.433 191 I N -3.079 117.538 120.570 0.078 0.000 3.419 191 I HA 0.248 4.419 4.170 0.001 0.000 0.286 191 I C 1.314 177.414 176.117 -0.028 0.000 1.268 191 I CA 0.259 61.569 61.300 0.017 0.000 1.414 191 I CB -0.902 37.096 38.000 -0.003 0.000 1.074 191 I HN 0.107 nan 8.210 nan 0.000 0.457 192 G N 0.689 109.454 108.800 -0.059 0.000 2.535 192 G HA2 0.201 4.162 3.960 0.001 0.000 0.282 192 G HA3 0.201 4.162 3.960 0.001 0.000 0.282 192 G C 0.615 175.421 174.900 -0.157 0.000 1.350 192 G CA 0.046 45.077 45.100 -0.115 0.000 1.039 192 G HN 0.172 nan 8.290 nan 0.000 0.509 193 S N -0.339 115.262 115.700 -0.165 0.000 2.399 193 S HA -0.104 4.367 4.470 0.001 0.000 0.231 193 S C 2.138 176.567 174.600 -0.285 0.000 1.022 193 S CA 1.795 59.896 58.200 -0.166 0.000 0.983 193 S CB -0.174 62.957 63.200 -0.114 0.000 0.803 193 S HN 0.633 nan 8.310 nan 0.000 0.480 194 E N 0.855 120.743 120.200 -0.521 0.000 2.285 194 E HA 0.127 4.478 4.350 0.001 0.000 0.194 194 E C 1.665 177.674 176.600 -0.985 0.000 0.997 194 E CA 0.761 56.651 56.400 -0.849 0.000 0.845 194 E CB -0.326 28.489 29.700 -1.474 0.000 0.782 194 E HN 0.476 nan 8.360 nan 0.000 0.491 195 G N 0.195 108.561 108.800 -0.722 0.000 3.223 195 G HA2 0.317 4.277 3.960 0.001 0.000 0.198 195 G HA3 0.317 4.277 3.960 0.001 0.000 0.198 195 G C 1.078 175.924 174.900 -0.090 0.000 1.980 195 G CA 0.105 44.944 45.100 -0.435 0.000 0.828 195 G HN 0.233 nan 8.290 nan 0.000 0.680 196 A N -0.858 122.051 122.820 0.149 0.000 2.169 196 A HA 0.445 4.766 4.320 0.001 0.000 0.212 196 A C 1.801 179.464 177.584 0.130 0.000 1.153 196 A CA 1.398 53.587 52.037 0.253 0.000 0.756 196 A CB -0.667 18.458 19.000 0.209 0.000 0.813 196 A HN 2.149 nan 8.150 nan 0.000 0.471 197 G N -0.472 108.350 108.800 0.037 0.000 2.295 197 G HA2 -0.256 3.705 3.960 0.001 0.000 0.287 197 G HA3 -0.256 3.705 3.960 0.001 0.000 0.287 197 G C 0.531 175.439 174.900 0.014 0.000 1.055 197 G CA 0.622 45.728 45.100 0.011 0.000 0.922 197 G HN 0.460 nan 8.290 nan 0.000 0.503 198 I N -1.288 119.287 120.570 0.007 0.000 2.731 198 I HA 0.100 4.271 4.170 0.001 0.000 0.260 198 I C 1.225 177.336 176.117 -0.009 0.000 1.138 198 I CA 0.470 61.772 61.300 0.003 0.000 1.461 198 I CB 0.235 38.237 38.000 0.004 0.000 1.128 198 I HN 0.125 nan 8.210 nan 0.000 0.438 199 V N 2.554 122.454 119.914 -0.024 0.000 2.427 199 V HA 0.277 4.398 4.120 0.001 0.000 0.286 199 V C -2.101 173.977 176.094 -0.026 0.000 1.034 199 V CA -1.598 60.682 62.300 -0.033 0.000 0.893 199 V CB 1.076 32.861 31.823 -0.063 0.000 0.982 199 V HN 0.009 nan 8.190 nan 0.000 0.452 200 P HA 0.057 nan 4.420 nan 0.000 0.270 200 P C 0.711 178.022 177.300 0.018 0.000 1.223 200 P CA -0.346 62.765 63.100 0.018 0.000 0.785 200 P CB 0.570 32.295 31.700 0.042 0.000 0.923 201 L N 2.730 123.980 121.223 0.044 0.000 2.042 201 L HA -0.218 4.123 4.340 0.001 0.000 0.210 201 L C 1.924 178.859 176.870 0.107 0.000 1.076 201 L CA 2.009 56.884 54.840 0.058 0.000 0.749 201 L CB -1.274 40.850 42.059 0.108 0.000 0.893 201 L HN 0.461 nan 8.230 nan 0.000 0.432 202 N N -0.282 118.522 118.700 0.173 0.000 2.223 202 N HA -0.231 4.510 4.740 0.001 0.000 0.185 202 N C 1.724 177.355 175.510 0.201 0.000 1.016 202 N CA 1.899 55.125 53.050 0.293 0.000 0.863 202 N CB -0.479 38.209 38.487 0.334 0.000 0.983 202 N HN 0.365 nan 8.380 nan 0.000 0.429 203 I N 1.738 122.347 120.570 0.065 0.000 2.286 203 I HA -0.110 4.061 4.170 0.001 0.000 0.245 203 I C 2.588 178.601 176.117 -0.172 0.000 1.104 203 I CA 0.858 62.115 61.300 -0.072 0.000 1.397 203 I CB -1.211 36.757 38.000 -0.054 0.000 1.072 203 I HN 0.323 nan 8.210 nan 0.000 0.417 204 E N 0.851 120.969 120.200 -0.137 0.000 2.110 204 E HA -0.199 4.152 4.350 0.001 0.000 0.193 204 E C 1.970 178.452 176.600 -0.196 0.000 0.988 204 E CA 1.828 58.087 56.400 -0.236 0.000 0.804 204 E CB 0.155 29.745 29.700 -0.182 0.000 0.745 204 E HN 0.363 nan 8.360 nan 0.000 0.458 205 T N 1.480 116.004 114.554 -0.049 0.000 2.821 205 T HA -0.140 4.211 4.350 0.001 0.000 0.267 205 T C 1.735 176.435 174.700 0.001 0.000 1.046 205 T CA 1.052 63.203 62.100 0.085 0.000 1.139 205 T CB -0.209 68.823 68.868 0.273 0.000 0.871 205 T HN 0.155 nan 8.240 nan 0.000 0.454 206 L N 1.060 122.080 121.223 -0.338 0.000 2.027 206 L HA 0.074 4.415 4.340 0.001 0.000 0.206 206 L C 2.105 178.732 176.870 -0.404 0.000 1.074 206 L CA 1.598 55.982 54.840 -0.761 0.000 0.745 206 L CB -0.811 40.445 42.059 -1.339 0.000 0.898 206 L HN 0.217 nan 8.230 nan 0.000 0.433 207 L N -1.527 119.484 121.223 -0.353 0.000 2.012 207 L HA -0.227 4.114 4.340 0.001 0.000 0.210 207 L C 2.493 179.225 176.870 -0.231 0.000 1.073 207 L CA 1.360 56.003 54.840 -0.328 0.000 0.748 207 L CB -0.720 41.085 42.059 -0.423 0.000 0.891 207 L HN 0.206 nan 8.230 nan 0.000 0.431 208 F N -0.813 119.078 119.950 -0.099 0.000 2.171 208 F HA -0.247 4.281 4.527 0.001 0.000 0.300 208 F C 2.557 178.421 175.800 0.106 0.000 1.090 208 F CA 1.208 59.203 58.000 -0.009 0.000 1.293 208 F CB -0.597 38.495 39.000 0.155 0.000 1.013 208 F HN 0.068 nan 8.300 nan 0.000 0.486 209 M N -0.321 119.462 119.600 0.305 0.000 2.086 209 M HA -0.167 4.313 4.480 0.001 0.000 0.261 209 M C 2.115 178.482 176.300 0.111 0.000 1.067 209 M CA 1.581 57.042 55.300 0.269 0.000 1.116 209 M CB -0.510 32.224 32.600 0.224 0.000 1.348 209 M HN 0.021 nan 8.290 nan 0.000 0.407 210 V N 1.268 121.189 119.914 0.012 0.000 2.343 210 V HA -0.304 3.817 4.120 0.001 0.000 0.247 210 V C 2.543 178.652 176.094 0.025 0.000 1.051 210 V CA 1.637 63.926 62.300 -0.017 0.000 1.036 210 V CB -0.723 31.046 31.823 -0.090 0.000 0.654 210 V HN 0.502 nan 8.190 nan 0.000 0.451 211 L N -0.410 120.816 121.223 0.005 0.000 2.046 211 L HA -0.174 4.167 4.340 0.001 0.000 0.208 211 L C 2.408 179.391 176.870 0.190 0.000 1.077 211 L CA 1.580 56.427 54.840 0.011 0.000 0.747 211 L CB -0.781 41.085 42.059 -0.321 0.000 0.896 211 L HN 0.328 nan 8.230 nan 0.000 0.432 212 D N -0.181 120.385 120.400 0.276 0.000 2.097 212 D HA -0.157 4.484 4.640 0.001 0.000 0.195 212 D C 2.336 178.768 176.300 0.219 0.000 0.989 212 D CA 1.195 55.400 54.000 0.342 0.000 0.827 212 D CB -0.278 40.801 40.800 0.466 0.000 0.966 212 D HN 0.071 nan 8.370 nan 0.000 0.456 213 V N 0.821 120.819 119.914 0.139 0.000 2.343 213 V HA -0.213 3.908 4.120 0.001 0.000 0.247 213 V C 2.484 178.660 176.094 0.137 0.000 1.051 213 V CA 1.727 64.084 62.300 0.095 0.000 1.036 213 V CB -0.500 31.342 31.823 0.032 0.000 0.654 213 V HN 0.137 nan 8.190 nan 0.000 0.451 214 S N 0.359 116.143 115.700 0.139 0.000 2.368 214 S HA -0.115 4.356 4.470 0.001 0.000 0.224 214 S C 2.094 176.833 174.600 0.232 0.000 1.029 214 S CA 1.343 59.639 58.200 0.160 0.000 0.988 214 S CB -0.419 62.858 63.200 0.128 0.000 0.838 214 S HN 0.649 nan 8.310 nan 0.000 0.462 215 A N 0.865 123.833 122.820 0.248 0.000 2.119 215 A HA 0.062 4.382 4.320 0.001 0.000 0.216 215 A C 1.927 179.656 177.584 0.241 0.000 1.152 215 A CA 0.887 53.092 52.037 0.281 0.000 0.708 215 A CB -0.052 19.106 19.000 0.262 0.000 0.805 215 A HN 0.420 nan 8.150 nan 0.000 0.460 216 K N -1.418 119.133 120.400 0.251 0.000 2.309 216 K HA 0.172 4.492 4.320 0.001 0.000 0.210 216 K C 1.693 178.530 176.600 0.395 0.000 1.114 216 K CA 0.814 57.264 56.287 0.271 0.000 0.912 216 K CB -0.050 32.585 32.500 0.226 0.000 1.198 216 K HN 0.146 nan 8.250 nan 0.000 0.471 217 V N 1.318 121.421 119.914 0.314 0.000 2.407 217 V HA -0.098 4.023 4.120 0.001 0.000 0.245 217 V C 2.305 178.633 176.094 0.390 0.000 1.041 217 V CA 2.236 64.735 62.300 0.333 0.000 1.040 217 V CB -0.776 31.113 31.823 0.109 0.000 0.671 217 V HN 0.522 nan 8.190 nan 0.000 0.455 218 G N -0.625 108.345 108.800 0.284 0.000 2.421 218 G HA2 -0.311 3.650 3.960 0.001 0.000 0.216 218 G HA3 -0.311 3.650 3.960 0.001 0.000 0.216 218 G C 1.609 176.665 174.900 0.259 0.000 1.171 218 G CA 1.013 46.254 45.100 0.235 0.000 0.775 218 G HN 0.480 nan 8.290 nan 0.000 0.543 219 F N 2.208 122.249 119.950 0.152 0.000 2.095 219 F HA -0.005 4.523 4.527 0.001 0.000 0.298 219 F C 2.575 178.418 175.800 0.072 0.000 1.104 219 F CA 1.869 59.932 58.000 0.107 0.000 1.232 219 F CB -0.270 38.813 39.000 0.138 0.000 0.987 219 F HN 0.125 nan 8.300 nan 0.000 0.475 220 G N 0.556 109.609 108.800 0.423 0.000 2.408 220 G HA2 -0.192 3.769 3.960 0.001 0.000 0.217 220 G HA3 -0.192 3.769 3.960 0.001 0.000 0.217 220 G C 1.733 176.555 174.900 -0.130 0.000 1.150 220 G CA 0.915 46.064 45.100 0.082 0.000 0.776 220 G HN 0.432 nan 8.290 nan 0.000 0.542 221 L N 0.033 121.390 121.223 0.224 0.000 2.046 221 L HA -0.038 4.303 4.340 0.001 0.000 0.208 221 L C 2.860 179.743 176.870 0.021 0.000 1.077 221 L CA 0.830 55.805 54.840 0.225 0.000 0.747 221 L CB -0.290 41.939 42.059 0.284 0.000 0.896 221 L HN 0.215 nan 8.230 nan 0.000 0.432 222 I N -0.798 119.739 120.570 -0.055 0.000 2.179 222 I HA -0.315 3.856 4.170 0.001 0.000 0.242 222 I C 2.469 178.444 176.117 -0.238 0.000 1.088 222 I CA 1.030 62.245 61.300 -0.142 0.000 1.357 222 I CB -0.248 37.636 38.000 -0.192 0.000 1.051 222 I HN 0.222 nan 8.210 nan 0.000 0.409 223 L N 0.973 121.976 121.223 -0.366 0.000 1.994 223 L HA -0.177 4.164 4.340 0.001 0.000 0.208 223 L C 2.251 178.882 176.870 -0.397 0.000 1.071 223 L CA 1.931 56.512 54.840 -0.432 0.000 0.745 223 L CB -0.538 41.221 42.059 -0.501 0.000 0.892 223 L HN 0.126 nan 8.230 nan 0.000 0.431 224 L N -1.035 119.942 121.223 -0.411 0.000 2.362 224 L HA -0.109 4.232 4.340 0.001 0.000 0.219 224 L C 2.264 179.028 176.870 -0.177 0.000 1.134 224 L CA 0.491 55.066 54.840 -0.442 0.000 0.807 224 L CB -0.407 41.295 42.059 -0.594 0.000 0.927 224 L HN 0.189 nan 8.230 nan 0.000 0.447 225 R N -0.491 119.952 120.500 -0.096 0.000 2.297 225 R HA 0.102 4.443 4.340 0.001 0.000 0.197 225 R C 0.831 177.123 176.300 -0.013 0.000 0.943 225 R CA 0.032 56.134 56.100 0.003 0.000 1.038 225 R CB 0.123 30.441 30.300 0.029 0.000 0.957 225 R HN 0.064 nan 8.270 nan 0.000 0.484 226 S N -0.473 115.181 115.700 -0.077 0.000 2.578 226 S HA 0.239 4.710 4.470 0.001 0.000 0.283 226 S C 0.841 175.446 174.600 0.008 0.000 1.195 226 S CA -0.694 57.466 58.200 -0.067 0.000 1.050 226 S CB 1.019 64.133 63.200 -0.144 0.000 1.012 226 S HN 0.063 nan 8.310 nan 0.000 0.511 227 R N 2.469 122.995 120.500 0.044 0.000 2.307 227 R HA 0.118 4.459 4.340 0.001 0.000 0.199 227 R C 1.928 178.307 176.300 0.132 0.000 1.000 227 R CA 0.864 57.055 56.100 0.153 0.000 1.023 227 R CB -1.141 29.177 30.300 0.029 0.000 0.908 227 R HN 0.731 nan 8.270 nan 0.000 0.473 228 A N 1.423 124.227 122.820 -0.027 0.000 2.070 228 A HA -0.127 4.194 4.320 0.001 0.000 0.220 228 A C 2.036 179.492 177.584 -0.212 0.000 1.159 228 A CA 1.089 53.064 52.037 -0.103 0.000 0.656 228 A CB -0.546 18.360 19.000 -0.158 0.000 0.800 228 A HN 0.449 nan 8.150 nan 0.000 0.453 229 I N -4.826 115.541 120.570 -0.338 0.000 2.761 229 I HA 0.125 4.296 4.170 0.001 0.000 0.261 229 I C 0.309 176.292 176.117 -0.224 0.000 1.198 229 I CA -0.017 60.919 61.300 -0.606 0.000 1.482 229 I CB -0.298 37.229 38.000 -0.788 0.000 1.100 229 I HN 0.051 nan 8.210 nan 0.000 0.445 230 F N 2.300 122.229 119.950 -0.035 0.000 2.418 230 F HA 0.411 4.939 4.527 0.001 0.000 0.341 230 F C 1.868 177.693 175.800 0.042 0.000 1.120 230 F CA 0.358 58.378 58.000 0.033 0.000 1.232 230 F CB 0.999 40.008 39.000 0.014 0.000 1.175 230 F HN -0.120 nan 8.300 nan 0.000 0.569 231 G N 0.876 109.810 108.800 0.223 0.000 2.414 231 G HA2 -0.069 3.892 3.960 0.001 0.000 0.215 231 G HA3 -0.069 3.892 3.960 0.001 0.000 0.215 231 G C 0.112 175.082 174.900 0.117 0.000 1.188 231 G CA 0.553 45.736 45.100 0.139 0.000 0.783 231 G HN 0.764 nan 8.290 nan 0.000 0.537 232 E N 0.000 120.277 120.200 0.128 0.000 2.725 232 E HA 0.000 4.351 4.350 0.001 0.000 0.291 232 E CA 0.000 56.443 56.400 0.071 0.000 0.976 232 E CB 0.000 29.734 29.700 0.057 0.000 0.812 232 E HN 0.000 nan 8.360 nan 0.000 0.440