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 3m73_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNITKPFPLP TGYFGIPLGL AALSLAWFHL ENLFPAARMV SDVLGIVASA DATA SEQUENCE VWILFILMYA YKLRYYFEEV RAEYHSPVRF SFIALIPITT MLVGDILYRW DATA SEQUENCE NPLIAEVLIW IGTIGQLLFS TLRVSELWQG GVFEQKSTHP SFYLPAVAAN DATA SEQUENCE FTSASSLALL GYHDLGYLFF GAGMIAWIIF EPVLLQHLRI SSLEPQFRAT DATA SEQUENCE MGIVLAPAFV CVSAYLSINH GEVDTLAKIL WGYGFLQLFF LLRLFPWIVE DATA SEQUENCE KGLNIGLWAF SAGLASMANS ATAFYHGNVL QGVSIFAFVF SNVMIGLLVL DATA SEQUENCE MTIYKLTKGQ FFL 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 0.272 118.974 118.700 0.004 0.000 2.405 2 N HA 0.777 5.516 4.740 -0.003 0.000 0.299 2 N C 0.730 176.252 175.510 0.018 0.000 1.075 2 N CA -0.089 52.964 53.050 0.006 0.000 0.884 2 N CB 1.071 39.555 38.487 -0.004 0.000 1.194 2 N HN 1.042 nan 8.380 nan 0.000 0.491 3 I N -0.335 120.247 120.570 0.020 0.000 2.179 3 I HA -0.101 4.068 4.170 -0.003 0.000 0.242 3 I C 1.296 177.440 176.117 0.045 0.000 1.088 3 I CA 1.819 63.138 61.300 0.032 0.000 1.357 3 I CB -0.087 37.929 38.000 0.028 0.000 1.051 3 I HN 0.827 nan 8.210 nan 0.000 0.409 4 T N -1.619 112.954 114.554 0.032 0.000 2.864 4 T HA 0.571 4.920 4.350 -0.003 0.000 0.299 4 T C -0.750 173.947 174.700 -0.005 0.000 1.166 4 T CA -0.887 61.231 62.100 0.030 0.000 1.007 4 T CB 3.185 72.076 68.868 0.037 0.000 1.219 4 T HN 0.070 nan 8.240 nan 0.000 0.506 5 K N 1.133 121.509 120.400 -0.040 0.000 2.557 5 K HA 0.528 4.846 4.320 -0.003 0.000 0.257 5 K C -3.039 173.502 176.600 -0.098 0.000 0.933 5 K CA -1.594 54.653 56.287 -0.067 0.000 0.820 5 K CB 1.766 34.217 32.500 -0.082 0.000 1.330 5 K HN 0.482 nan 8.250 nan 0.000 0.432 6 P HA -0.027 nan 4.420 nan 0.000 0.264 6 P C -0.705 176.539 177.300 -0.093 0.000 1.183 6 P CA -0.037 63.025 63.100 -0.063 0.000 0.763 6 P CB 0.177 31.843 31.700 -0.055 0.000 0.807 7 F N 5.788 125.596 119.950 -0.237 0.000 2.602 7 F HA 0.034 4.560 4.527 -0.002 0.000 0.367 7 F C -1.113 174.562 175.800 -0.209 0.000 1.126 7 F CA -1.245 56.598 58.000 -0.262 0.000 1.321 7 F CB 0.448 39.318 39.000 -0.216 0.000 1.094 7 F HN 0.416 nan 8.300 nan 0.000 0.594 8 P HA -0.102 nan 4.420 nan 0.000 0.223 8 P C -0.295 176.788 177.300 -0.362 0.000 1.151 8 P CA 0.957 63.742 63.100 -0.526 0.000 0.787 8 P CB 0.095 31.423 31.700 -0.620 0.000 0.788 9 L N 0.995 122.007 121.223 -0.352 0.000 2.264 9 L HA 0.476 4.815 4.340 -0.003 0.000 0.287 9 L C -2.695 174.046 176.870 -0.214 0.000 1.039 9 L CA -2.697 51.983 54.840 -0.268 0.000 0.829 9 L CB 0.727 42.750 42.059 -0.059 0.000 1.211 9 L HN -0.241 nan 8.230 nan 0.000 0.427 10 P HA 0.205 nan 4.420 nan 0.000 0.271 10 P C 0.530 177.754 177.300 -0.126 0.000 1.216 10 P CA -0.167 62.725 63.100 -0.346 0.000 0.776 10 P CB 0.707 32.096 31.700 -0.518 0.000 0.881 11 T N 1.706 116.305 114.554 0.075 0.000 2.737 11 T HA -0.151 4.198 4.350 -0.003 0.000 0.269 11 T C 2.008 176.864 174.700 0.260 0.000 1.040 11 T CA 2.002 64.251 62.100 0.247 0.000 1.142 11 T CB -0.951 68.065 68.868 0.248 0.000 0.861 11 T HN 0.655 nan 8.240 nan 0.000 0.456 12 G N -0.105 108.737 108.800 0.069 0.000 2.501 12 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.220 12 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.220 12 G C 1.082 176.158 174.900 0.295 0.000 1.114 12 G CA 0.279 45.453 45.100 0.124 0.000 0.757 12 G HN 0.451 nan 8.290 nan 0.000 0.559 13 Y N -0.101 120.167 120.300 -0.054 0.000 2.483 13 Y HA 0.073 4.622 4.550 -0.002 0.000 0.291 13 Y C 2.089 178.014 175.900 0.041 0.000 1.143 13 Y CA -0.633 57.382 58.100 -0.141 0.000 1.289 13 Y CB -0.614 37.550 38.460 -0.493 0.000 0.983 13 Y HN 0.252 nan 8.280 nan 0.000 0.556 14 F N -0.638 119.471 119.950 0.265 0.000 2.449 14 F HA -0.116 4.410 4.527 -0.002 0.000 0.299 14 F C 2.410 178.340 175.800 0.216 0.000 1.092 14 F CA 1.114 59.304 58.000 0.317 0.000 1.446 14 F CB -0.718 38.413 39.000 0.218 0.000 1.084 14 F HN 0.030 nan 8.300 nan 0.000 0.567 15 G N 0.143 109.130 108.800 0.311 0.000 2.470 15 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.220 15 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.220 15 G C 1.716 176.648 174.900 0.053 0.000 1.121 15 G CA 0.738 45.978 45.100 0.233 0.000 0.766 15 G HN 0.374 nan 8.290 nan 0.000 0.553 16 I N 1.564 121.987 120.570 -0.245 0.000 2.133 16 I HA -0.082 4.086 4.170 -0.003 0.000 0.238 16 I C 0.116 176.007 176.117 -0.377 0.000 1.074 16 I CA 0.995 61.794 61.300 -0.835 0.000 1.342 16 I CB -0.865 36.600 38.000 -0.891 0.000 1.053 16 I HN 0.107 nan 8.210 nan 0.000 0.404 17 P HA -0.177 nan 4.420 nan 0.000 0.220 17 P C 2.032 179.370 177.300 0.064 0.000 1.148 17 P CA 1.409 64.497 63.100 -0.019 0.000 0.803 17 P CB -0.011 31.746 31.700 0.094 0.000 0.782 18 L N 0.087 121.387 121.223 0.128 0.000 1.989 18 L HA -0.117 4.221 4.340 -0.003 0.000 0.211 18 L C 2.544 179.500 176.870 0.143 0.000 1.071 18 L CA 2.453 57.375 54.840 0.138 0.000 0.749 18 L CB -1.346 40.822 42.059 0.180 0.000 0.890 18 L HN -0.006 nan 8.230 nan 0.000 0.431 19 G N -0.299 108.629 108.800 0.213 0.000 2.418 19 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.217 19 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.217 19 G C 1.537 176.578 174.900 0.235 0.000 1.158 19 G CA 0.960 46.240 45.100 0.300 0.000 0.771 19 G HN 0.396 nan 8.290 nan 0.000 0.545 20 L N 0.553 121.889 121.223 0.190 0.000 2.093 20 L HA 0.001 4.339 4.340 -0.003 0.000 0.208 20 L C 3.387 180.306 176.870 0.082 0.000 1.085 20 L CA 0.939 55.857 54.840 0.131 0.000 0.755 20 L CB -0.390 41.708 42.059 0.066 0.000 0.904 20 L HN 0.301 nan 8.230 nan 0.000 0.435 21 A N 0.143 122.994 122.820 0.051 0.000 1.873 21 A HA -0.127 4.192 4.320 -0.003 0.000 0.215 21 A C 2.544 180.142 177.584 0.023 0.000 1.186 21 A CA 1.616 53.658 52.037 0.010 0.000 0.616 21 A CB -0.716 18.263 19.000 -0.035 0.000 0.823 21 A HN 0.371 nan 8.150 nan 0.000 0.442 22 A N -0.663 122.189 122.820 0.053 0.000 1.933 22 A HA -0.050 4.268 4.320 -0.003 0.000 0.218 22 A C 2.121 179.762 177.584 0.096 0.000 1.175 22 A CA 1.743 53.819 52.037 0.065 0.000 0.628 22 A CB -0.572 18.477 19.000 0.081 0.000 0.814 22 A HN 0.602 nan 8.150 nan 0.000 0.444 23 L N -0.250 121.045 121.223 0.121 0.000 2.093 23 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 23 L C 2.636 179.668 176.870 0.271 0.000 1.085 23 L CA 2.292 57.238 54.840 0.177 0.000 0.755 23 L CB -0.684 41.476 42.059 0.169 0.000 0.904 23 L HN 0.381 nan 8.230 nan 0.000 0.435 24 S N -0.760 115.041 115.700 0.168 0.000 2.365 24 S HA -0.223 4.245 4.470 -0.003 0.000 0.225 24 S C 2.033 176.723 174.600 0.150 0.000 1.039 24 S CA 1.917 60.205 58.200 0.146 0.000 1.033 24 S CB -0.416 62.805 63.200 0.034 0.000 0.887 24 S HN 0.500 nan 8.310 nan 0.000 0.447 25 L N 0.933 122.189 121.223 0.054 0.000 2.093 25 L HA -0.016 4.323 4.340 -0.003 0.000 0.208 25 L C 2.978 179.873 176.870 0.041 0.000 1.085 25 L CA 1.035 55.849 54.840 -0.044 0.000 0.755 25 L CB -0.754 41.264 42.059 -0.069 0.000 0.904 25 L HN 0.417 nan 8.230 nan 0.000 0.435 26 A N -0.217 122.715 122.820 0.188 0.000 1.883 26 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 26 A C 1.918 179.676 177.584 0.290 0.000 1.186 26 A CA 1.647 53.838 52.037 0.256 0.000 0.624 26 A CB -1.011 18.106 19.000 0.194 0.000 0.822 26 A HN 0.501 nan 8.150 nan 0.000 0.444 27 W N -1.553 119.902 121.300 0.258 0.000 2.363 27 W HA -0.074 4.585 4.660 -0.003 0.000 0.296 27 W C 1.959 178.589 176.519 0.185 0.000 1.212 27 W CA 0.959 58.462 57.345 0.265 0.000 1.260 27 W CB -0.575 29.015 29.460 0.218 0.000 1.131 27 W HN 0.414 nan 8.180 nan 0.000 0.530 28 F N 0.249 120.291 119.950 0.153 0.000 2.161 28 F HA -0.254 4.271 4.527 -0.003 0.000 0.300 28 F C 1.987 177.787 175.800 -0.000 0.000 1.089 28 F CA 2.057 60.043 58.000 -0.023 0.000 1.282 28 F CB -0.734 38.124 39.000 -0.238 0.000 1.010 28 F HN -0.016 nan 8.300 nan 0.000 0.485 29 H N -0.836 118.356 119.070 0.204 0.000 2.553 29 H HA 0.133 4.687 4.556 -0.002 0.000 0.269 29 H C 1.523 176.911 175.328 0.100 0.000 1.011 29 H CA 0.098 56.199 56.048 0.089 0.000 1.150 29 H CB 0.002 29.805 29.762 0.068 0.000 1.339 29 H HN 0.297 nan 8.280 nan 0.000 0.604 30 L N -0.288 121.042 121.223 0.178 0.000 2.664 30 L HA 0.045 4.384 4.340 -0.003 0.000 0.233 30 L C 2.175 179.109 176.870 0.107 0.000 1.113 30 L CA 0.170 55.101 54.840 0.152 0.000 0.896 30 L CB 0.208 42.280 42.059 0.021 0.000 1.163 30 L HN 0.331 nan 8.230 nan 0.000 0.497 31 E N 1.611 121.831 120.200 0.034 0.000 2.118 31 E HA -0.272 4.077 4.350 -0.003 0.000 0.195 31 E C 1.832 178.388 176.600 -0.074 0.000 0.992 31 E CA 1.694 58.077 56.400 -0.028 0.000 0.804 31 E CB 0.086 29.684 29.700 -0.169 0.000 0.741 31 E HN 0.583 nan 8.360 nan 0.000 0.458 32 N N 0.987 119.631 118.700 -0.093 0.000 2.132 32 N HA -0.239 4.500 4.740 -0.003 0.000 0.191 32 N C 1.834 177.188 175.510 -0.261 0.000 1.015 32 N CA 1.760 54.715 53.050 -0.158 0.000 0.864 32 N CB -0.580 37.811 38.487 -0.160 0.000 1.006 32 N HN 0.354 nan 8.380 nan 0.000 0.430 33 L N -2.567 118.464 121.223 -0.320 0.000 2.362 33 L HA 0.279 4.618 4.340 -0.003 0.000 0.204 33 L C -0.075 176.208 176.870 -0.979 0.000 1.060 33 L CA 0.291 54.741 54.840 -0.651 0.000 0.827 33 L CB 0.081 41.771 42.059 -0.615 0.000 1.027 33 L HN -0.080 nan 8.230 nan 0.000 0.474 34 F N -0.376 119.553 119.950 -0.035 0.000 2.771 34 F HA 0.352 4.879 4.527 -0.000 0.000 0.365 34 F C -1.931 173.883 175.800 0.023 0.000 1.169 34 F CA -2.060 55.938 58.000 -0.004 0.000 1.093 34 F CB 0.778 39.775 39.000 -0.005 0.000 1.363 34 F HN -0.285 nan 8.300 nan 0.000 0.496 35 P HA -0.205 nan 4.420 nan 0.000 0.218 35 P C 1.538 178.912 177.300 0.124 0.000 1.146 35 P CA 1.503 64.655 63.100 0.086 0.000 0.813 35 P CB 0.267 31.998 31.700 0.052 0.000 0.778 36 A N 0.016 122.931 122.820 0.159 0.000 2.125 36 A HA -0.042 4.277 4.320 -0.003 0.000 0.219 36 A C 2.261 179.951 177.584 0.177 0.000 1.156 36 A CA 1.579 53.700 52.037 0.140 0.000 0.671 36 A CB -1.369 17.706 19.000 0.125 0.000 0.794 36 A HN 0.207 nan 8.150 nan 0.000 0.459 37 A N 0.067 123.053 122.820 0.276 0.000 2.024 37 A HA -0.163 4.155 4.320 -0.003 0.000 0.220 37 A C 2.120 179.878 177.584 0.291 0.000 1.164 37 A CA 1.996 54.290 52.037 0.428 0.000 0.643 37 A CB -0.409 18.888 19.000 0.495 0.000 0.806 37 A HN 0.459 nan 8.150 nan 0.000 0.451 38 R N -0.402 120.207 120.500 0.181 0.000 2.096 38 R HA -0.096 4.243 4.340 -0.003 0.000 0.235 38 R C 2.070 178.455 176.300 0.141 0.000 1.127 38 R CA 1.965 58.157 56.100 0.153 0.000 0.968 38 R CB -0.605 29.754 30.300 0.097 0.000 0.861 38 R HN 0.502 nan 8.270 nan 0.000 0.440 39 M N -0.045 119.613 119.600 0.097 0.000 2.117 39 M HA -0.119 4.360 4.480 -0.003 0.000 0.262 39 M C 1.718 178.013 176.300 -0.008 0.000 1.065 39 M CA 1.747 57.081 55.300 0.057 0.000 1.114 39 M CB -0.320 32.300 32.600 0.032 0.000 1.361 39 M HN 0.112 nan 8.290 nan 0.000 0.408 40 V N -0.157 119.697 119.914 -0.099 0.000 2.295 40 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 40 V C 2.631 178.586 176.094 -0.231 0.000 1.049 40 V CA 2.052 64.150 62.300 -0.336 0.000 1.024 40 V CB -1.188 30.115 31.823 -0.867 0.000 0.648 40 V HN 0.612 nan 8.190 nan 0.000 0.447 41 S N -0.231 115.461 115.700 -0.014 0.000 2.359 41 S HA -0.253 4.216 4.470 -0.003 0.000 0.224 41 S C 1.775 176.433 174.600 0.097 0.000 1.035 41 S CA 2.002 60.278 58.200 0.128 0.000 1.018 41 S CB -0.461 62.924 63.200 0.308 0.000 0.876 41 S HN 0.649 nan 8.310 nan 0.000 0.448 42 D N 0.591 121.074 120.400 0.139 0.000 2.117 42 D HA -0.049 4.589 4.640 -0.003 0.000 0.197 42 D C 2.119 178.530 176.300 0.184 0.000 0.987 42 D CA 1.114 55.260 54.000 0.244 0.000 0.829 42 D CB -0.639 40.359 40.800 0.330 0.000 0.961 42 D HN 0.304 nan 8.370 nan 0.000 0.460 43 V N 1.040 120.996 119.914 0.072 0.000 2.295 43 V HA -0.223 3.896 4.120 -0.003 0.000 0.246 43 V C 2.676 178.775 176.094 0.010 0.000 1.049 43 V CA 1.185 63.497 62.300 0.020 0.000 1.024 43 V CB -0.520 31.279 31.823 -0.040 0.000 0.648 43 V HN 0.198 nan 8.190 nan 0.000 0.447 44 L N 0.336 121.546 121.223 -0.021 0.000 2.042 44 L HA -0.142 4.197 4.340 -0.003 0.000 0.210 44 L C 2.616 179.504 176.870 0.031 0.000 1.076 44 L CA 1.862 56.697 54.840 -0.009 0.000 0.749 44 L CB -1.111 40.935 42.059 -0.021 0.000 0.893 44 L HN 0.490 nan 8.230 nan 0.000 0.432 45 G N -0.021 108.816 108.800 0.061 0.000 2.402 45 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.216 45 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.216 45 G C 1.581 176.557 174.900 0.127 0.000 1.162 45 G CA 0.598 45.745 45.100 0.078 0.000 0.777 45 G HN 0.277 nan 8.290 nan 0.000 0.539 46 I N 0.317 120.981 120.570 0.156 0.000 2.202 46 I HA -0.145 4.023 4.170 -0.003 0.000 0.242 46 I C 2.784 178.927 176.117 0.042 0.000 1.091 46 I CA 0.461 61.820 61.300 0.099 0.000 1.368 46 I CB -0.251 37.779 38.000 0.050 0.000 1.058 46 I HN 0.017 nan 8.210 nan 0.000 0.410 47 V N 1.093 121.019 119.914 0.020 0.000 2.287 47 V HA -0.326 3.792 4.120 -0.003 0.000 0.248 47 V C 2.735 178.816 176.094 -0.021 0.000 1.053 47 V CA 2.107 64.398 62.300 -0.014 0.000 1.027 47 V CB -1.077 30.731 31.823 -0.025 0.000 0.646 47 V HN 0.508 nan 8.190 nan 0.000 0.447 48 A N -0.429 122.389 122.820 -0.002 0.000 1.908 48 A HA -0.223 4.095 4.320 -0.003 0.000 0.218 48 A C 2.481 180.089 177.584 0.040 0.000 1.181 48 A CA 2.370 54.403 52.037 -0.006 0.000 0.627 48 A CB -0.725 18.277 19.000 0.002 0.000 0.818 48 A HN 0.520 nan 8.150 nan 0.000 0.445 49 S N -0.193 115.547 115.700 0.066 0.000 2.368 49 S HA -0.008 4.460 4.470 -0.003 0.000 0.224 49 S C 2.311 177.026 174.600 0.192 0.000 1.029 49 S CA 1.131 59.417 58.200 0.144 0.000 0.988 49 S CB -0.464 62.809 63.200 0.123 0.000 0.838 49 S HN 0.801 nan 8.310 nan 0.000 0.462 50 A N 1.209 124.076 122.820 0.078 0.000 1.877 50 A HA -0.044 4.274 4.320 -0.003 0.000 0.216 50 A C 2.340 179.902 177.584 -0.037 0.000 1.186 50 A CA 1.509 53.565 52.037 0.031 0.000 0.620 50 A CB -0.930 18.063 19.000 -0.010 0.000 0.822 50 A HN 0.338 nan 8.150 nan 0.000 0.443 51 V N -2.011 117.827 119.914 -0.126 0.000 2.343 51 V HA -0.266 3.852 4.120 -0.003 0.000 0.247 51 V C 2.187 178.024 176.094 -0.429 0.000 1.051 51 V CA 1.922 63.983 62.300 -0.397 0.000 1.036 51 V CB -1.001 30.523 31.823 -0.498 0.000 0.654 51 V HN 0.866 nan 8.190 nan 0.000 0.451 52 W N 0.687 121.819 121.300 -0.280 0.000 2.335 52 W HA -0.204 4.454 4.660 -0.003 0.000 0.311 52 W C 2.192 178.733 176.519 0.036 0.000 1.213 52 W CA 1.912 59.210 57.345 -0.079 0.000 1.274 52 W CB -0.295 29.187 29.460 0.037 0.000 1.148 52 W HN 0.187 nan 8.180 nan 0.000 0.498 53 I N 0.268 120.865 120.570 0.045 0.000 2.163 53 I HA -0.340 3.828 4.170 -0.003 0.000 0.243 53 I C 2.458 178.502 176.117 -0.121 0.000 1.085 53 I CA 1.576 62.798 61.300 -0.130 0.000 1.347 53 I CB -0.975 37.062 38.000 0.060 0.000 1.044 53 I HN 0.103 nan 8.210 nan 0.000 0.408 54 L N 0.306 121.494 121.223 -0.057 0.000 2.012 54 L HA -0.234 4.105 4.340 -0.003 0.000 0.210 54 L C 2.229 179.213 176.870 0.190 0.000 1.073 54 L CA 2.065 56.931 54.840 0.044 0.000 0.748 54 L CB -0.690 41.398 42.059 0.049 0.000 0.891 54 L HN 0.040 nan 8.230 nan 0.000 0.431 55 F N -0.556 119.319 119.950 -0.124 0.000 2.206 55 F HA -0.119 4.406 4.527 -0.003 0.000 0.298 55 F C 2.498 178.287 175.800 -0.017 0.000 1.090 55 F CA 0.427 58.297 58.000 -0.216 0.000 1.323 55 F CB -0.911 37.641 39.000 -0.746 0.000 1.028 55 F HN 0.050 nan 8.300 nan 0.000 0.492 56 I N -0.059 120.559 120.570 0.080 0.000 2.163 56 I HA -0.291 3.877 4.170 -0.003 0.000 0.243 56 I C 2.495 178.684 176.117 0.120 0.000 1.085 56 I CA 1.349 62.674 61.300 0.042 0.000 1.347 56 I CB -1.301 36.403 38.000 -0.494 0.000 1.044 56 I HN 0.137 nan 8.210 nan 0.000 0.408 57 L N -0.509 120.755 121.223 0.069 0.000 2.046 57 L HA -0.229 4.109 4.340 -0.003 0.000 0.208 57 L C 2.725 179.724 176.870 0.216 0.000 1.077 57 L CA 1.287 56.197 54.840 0.118 0.000 0.747 57 L CB -0.441 41.664 42.059 0.077 0.000 0.896 57 L HN 0.212 nan 8.230 nan 0.000 0.432 58 M N -1.790 117.960 119.600 0.249 0.000 2.117 58 M HA -0.257 4.221 4.480 -0.003 0.000 0.262 58 M C 2.366 178.918 176.300 0.419 0.000 1.065 58 M CA 1.919 57.425 55.300 0.344 0.000 1.114 58 M CB -0.444 32.334 32.600 0.298 0.000 1.361 58 M HN 0.156 nan 8.290 nan 0.000 0.408 59 Y N 0.544 120.990 120.300 0.245 0.000 2.314 59 Y HA -0.104 4.445 4.550 -0.003 0.000 0.293 59 Y C 2.406 178.343 175.900 0.063 0.000 1.129 59 Y CA 1.330 59.505 58.100 0.126 0.000 1.201 59 Y CB -0.220 38.381 38.460 0.235 0.000 0.999 59 Y HN 0.181 nan 8.280 nan 0.000 0.541 60 A N -0.856 122.093 122.820 0.215 0.000 1.933 60 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 60 A C 2.057 179.683 177.584 0.070 0.000 1.175 60 A CA 1.715 53.821 52.037 0.114 0.000 0.628 60 A CB -1.400 17.671 19.000 0.118 0.000 0.814 60 A HN 0.679 nan 8.150 nan 0.000 0.444 61 Y N 0.363 120.701 120.300 0.063 0.000 2.200 61 Y HA -0.193 4.356 4.550 -0.002 0.000 0.290 61 Y C 2.427 178.369 175.900 0.071 0.000 1.137 61 Y CA 2.287 60.488 58.100 0.169 0.000 1.163 61 Y CB -0.123 38.531 38.460 0.323 0.000 0.988 61 Y HN 0.301 nan 8.280 nan 0.000 0.518 62 K N 0.194 120.544 120.400 -0.084 0.000 2.032 62 K HA -0.208 4.111 4.320 -0.003 0.000 0.209 62 K C 1.997 178.395 176.600 -0.336 0.000 1.048 62 K CA 1.851 57.816 56.287 -0.538 0.000 0.927 62 K CB -0.399 31.220 32.500 -1.469 0.000 0.712 62 K HN 0.407 nan 8.250 nan 0.000 0.441 63 L N 0.422 121.439 121.223 -0.344 0.000 2.083 63 L HA -0.186 4.153 4.340 -0.003 0.000 0.209 63 L C 2.729 179.532 176.870 -0.111 0.000 1.083 63 L CA 1.139 55.898 54.840 -0.135 0.000 0.752 63 L CB -0.312 41.709 42.059 -0.062 0.000 0.899 63 L HN 0.167 nan 8.230 nan 0.000 0.433 64 R N -0.555 119.754 120.500 -0.319 0.000 2.075 64 R HA -0.140 4.198 4.340 -0.003 0.000 0.226 64 R C 1.627 177.476 176.300 -0.752 0.000 1.114 64 R CA 1.807 57.540 56.100 -0.612 0.000 0.972 64 R CB -0.371 29.375 30.300 -0.923 0.000 0.869 64 R HN 0.293 nan 8.270 nan 0.000 0.437 65 Y N -2.367 117.643 120.300 -0.483 0.000 2.442 65 Y HA 0.259 4.808 4.550 -0.003 0.000 0.250 65 Y C -0.062 175.270 175.900 -0.947 0.000 1.113 65 Y CA -0.140 57.505 58.100 -0.759 0.000 1.273 65 Y CB 0.572 38.372 38.460 -1.100 0.000 1.138 65 Y HN -0.053 nan 8.280 nan 0.000 0.522 66 Y N -1.894 118.416 120.300 0.017 0.000 2.577 66 Y HA 0.178 4.727 4.550 -0.002 0.000 0.307 66 Y C 0.965 176.843 175.900 -0.037 0.000 0.940 66 Y CA -1.562 56.543 58.100 0.010 0.000 1.132 66 Y CB -0.699 37.759 38.460 -0.003 0.000 1.184 66 Y HN 0.010 nan 8.280 nan 0.000 0.611 67 F N 1.449 121.362 119.950 -0.061 0.000 2.161 67 F HA -0.196 4.330 4.527 -0.003 0.000 0.300 67 F C 1.900 177.695 175.800 -0.008 0.000 1.089 67 F CA 1.938 59.892 58.000 -0.075 0.000 1.282 67 F CB 0.338 39.277 39.000 -0.103 0.000 1.010 67 F HN 0.117 nan 8.300 nan 0.000 0.485 68 E N 0.193 120.415 120.200 0.037 0.000 2.204 68 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 68 E C 2.101 178.663 176.600 -0.063 0.000 0.989 68 E CA 1.098 57.488 56.400 -0.016 0.000 0.824 68 E CB -0.412 29.340 29.700 0.086 0.000 0.756 68 E HN 0.643 nan 8.360 nan 0.000 0.477 69 E N 0.414 120.591 120.200 -0.039 0.000 2.072 69 E HA -0.117 4.232 4.350 -0.003 0.000 0.191 69 E C 2.064 178.604 176.600 -0.099 0.000 0.985 69 E CA 0.819 57.197 56.400 -0.037 0.000 0.801 69 E CB 0.276 29.970 29.700 -0.010 0.000 0.750 69 E HN -0.008 nan 8.360 nan 0.000 0.452 70 V N 1.168 120.941 119.914 -0.234 0.000 2.295 70 V HA -0.256 3.862 4.120 -0.003 0.000 0.246 70 V C 2.556 178.515 176.094 -0.226 0.000 1.049 70 V CA 2.108 64.259 62.300 -0.248 0.000 1.024 70 V CB -0.603 30.976 31.823 -0.406 0.000 0.648 70 V HN 0.281 nan 8.190 nan 0.000 0.447 71 R N 0.262 120.506 120.500 -0.426 0.000 2.091 71 R HA -0.189 4.150 4.340 -0.003 0.000 0.238 71 R C 2.267 178.618 176.300 0.084 0.000 1.136 71 R CA 1.772 57.748 56.100 -0.207 0.000 0.959 71 R CB -0.420 29.768 30.300 -0.188 0.000 0.856 71 R HN 0.495 nan 8.270 nan 0.000 0.437 72 A N 1.614 124.471 122.820 0.063 0.000 1.898 72 A HA -0.208 4.111 4.320 -0.003 0.000 0.216 72 A C 1.953 179.625 177.584 0.146 0.000 1.181 72 A CA 1.633 53.746 52.037 0.126 0.000 0.620 72 A CB -0.520 18.530 19.000 0.084 0.000 0.819 72 A HN 0.719 nan 8.150 nan 0.000 0.442 73 E N -1.678 118.599 120.200 0.129 0.000 2.106 73 E HA -0.266 4.083 4.350 -0.003 0.000 0.192 73 E C 1.943 178.681 176.600 0.228 0.000 0.984 73 E CA 1.459 57.968 56.400 0.181 0.000 0.806 73 E CB -0.645 29.166 29.700 0.185 0.000 0.750 73 E HN 0.679 nan 8.360 nan 0.000 0.458 74 Y N 1.618 121.958 120.300 0.066 0.000 2.181 74 Y HA -0.215 4.333 4.550 -0.003 0.000 0.288 74 Y C 2.097 177.954 175.900 -0.072 0.000 1.146 74 Y CA 2.088 60.199 58.100 0.018 0.000 1.164 74 Y CB -0.095 38.264 38.460 -0.167 0.000 0.982 74 Y HN 0.121 nan 8.280 nan 0.000 0.515 75 H N -0.941 118.189 119.070 0.102 0.000 2.548 75 H HA 0.101 4.655 4.556 -0.002 0.000 0.268 75 H C 0.995 176.308 175.328 -0.024 0.000 0.975 75 H CA 0.796 56.832 56.048 -0.021 0.000 1.195 75 H CB -0.232 29.576 29.762 0.076 0.000 1.397 75 H HN 0.146 nan 8.280 nan 0.000 0.572 76 S N 2.974 118.762 115.700 0.147 0.000 2.533 76 S HA 0.021 4.490 4.470 -0.003 0.000 0.282 76 S C -1.251 173.455 174.600 0.177 0.000 1.304 76 S CA -1.228 57.057 58.200 0.142 0.000 1.063 76 S CB 1.109 64.408 63.200 0.164 0.000 0.881 76 S HN 0.136 nan 8.310 nan 0.000 0.493 77 P HA 0.032 nan 4.420 nan 0.000 0.237 77 P C 0.964 178.459 177.300 0.325 0.000 1.178 77 P CA 0.349 63.580 63.100 0.218 0.000 0.766 77 P CB 0.157 31.938 31.700 0.134 0.000 0.876 78 V N 0.215 120.211 119.914 0.137 0.000 2.743 78 V HA 0.119 4.237 4.120 -0.003 0.000 0.237 78 V C 2.544 178.669 176.094 0.053 0.000 1.113 78 V CA 0.872 63.158 62.300 -0.023 0.000 1.141 78 V CB -0.595 31.062 31.823 -0.275 0.000 0.873 78 V HN -0.042 nan 8.190 nan 0.000 0.486 79 R N 0.439 121.050 120.500 0.185 0.000 2.276 79 R HA -0.035 4.304 4.340 -0.003 0.000 0.203 79 R C 2.219 178.670 176.300 0.252 0.000 1.017 79 R CA 1.317 57.602 56.100 0.308 0.000 1.010 79 R CB -0.378 30.098 30.300 0.294 0.000 0.900 79 R HN 0.718 nan 8.270 nan 0.000 0.469 80 F N -0.008 120.002 119.950 0.099 0.000 2.202 80 F HA -0.097 4.428 4.527 -0.002 0.000 0.301 80 F C 1.895 177.800 175.800 0.174 0.000 1.082 80 F CA 0.904 58.968 58.000 0.107 0.000 1.313 80 F CB -0.554 38.382 39.000 -0.105 0.000 1.024 80 F HN -0.223 nan 8.300 nan 0.000 0.495 81 S N 0.754 115.834 115.700 -1.033 0.000 2.399 81 S HA -0.127 4.342 4.470 -0.003 0.000 0.231 81 S C 1.565 175.846 174.600 -0.532 0.000 1.022 81 S CA 1.426 59.014 58.200 -1.019 0.000 0.983 81 S CB -0.756 61.777 63.200 -1.113 0.000 0.803 81 S HN 0.437 nan 8.310 nan 0.000 0.480 82 F N 1.440 121.303 119.950 -0.146 0.000 2.293 82 F HA 0.053 4.578 4.527 -0.003 0.000 0.300 82 F C 1.867 177.578 175.800 -0.148 0.000 1.086 82 F CA 0.289 58.247 58.000 -0.071 0.000 1.375 82 F CB -0.736 38.278 39.000 0.023 0.000 1.045 82 F HN 0.170 nan 8.300 nan 0.000 0.516 83 I N 0.030 120.566 120.570 -0.057 0.000 2.335 83 I HA -0.311 3.858 4.170 -0.003 0.000 0.251 83 I C 2.561 178.328 176.117 -0.583 0.000 1.129 83 I CA 1.052 62.154 61.300 -0.330 0.000 1.402 83 I CB -0.708 37.133 38.000 -0.266 0.000 1.069 83 I HN 0.119 nan 8.210 nan 0.000 0.424 84 A N 0.874 123.376 122.820 -0.530 0.000 2.076 84 A HA -0.142 4.177 4.320 -0.003 0.000 0.220 84 A C 2.248 179.673 177.584 -0.265 0.000 1.160 84 A CA 1.168 52.950 52.037 -0.425 0.000 0.653 84 A CB -0.748 18.128 19.000 -0.206 0.000 0.801 84 A HN 0.432 nan 8.150 nan 0.000 0.455 85 L N -0.673 120.432 121.223 -0.197 0.000 2.187 85 L HA -0.217 4.121 4.340 -0.003 0.000 0.213 85 L C 2.336 179.074 176.870 -0.219 0.000 1.100 85 L CA 1.089 55.874 54.840 -0.091 0.000 0.765 85 L CB -0.588 41.524 42.059 0.088 0.000 0.904 85 L HN 0.420 nan 8.230 nan 0.000 0.437 86 I N 0.122 120.386 120.570 -0.510 0.000 2.113 86 I HA -0.178 3.991 4.170 -0.003 0.000 0.238 86 I C -0.178 175.825 176.117 -0.190 0.000 1.070 86 I CA 1.358 62.291 61.300 -0.612 0.000 1.332 86 I CB -1.611 35.885 38.000 -0.840 0.000 1.044 86 I HN 0.209 nan 8.210 nan 0.000 0.402 87 P HA -0.124 nan 4.420 nan 0.000 0.219 87 P C 1.912 179.173 177.300 -0.065 0.000 1.150 87 P CA 1.590 64.640 63.100 -0.085 0.000 0.814 87 P CB -0.035 31.603 31.700 -0.103 0.000 0.787 88 I N 0.718 121.244 120.570 -0.074 0.000 2.127 88 I HA -0.236 3.933 4.170 -0.003 0.000 0.241 88 I C 2.633 178.730 176.117 -0.034 0.000 1.075 88 I CA 2.468 63.740 61.300 -0.046 0.000 1.334 88 I CB -1.282 36.708 38.000 -0.017 0.000 1.040 88 I HN 0.097 nan 8.210 nan 0.000 0.405 89 T N -2.771 111.802 114.554 0.032 0.000 2.867 89 T HA -0.132 4.217 4.350 -0.003 0.000 0.268 89 T C 1.792 176.341 174.700 -0.251 0.000 1.057 89 T CA 1.677 63.791 62.100 0.023 0.000 1.136 89 T CB -0.828 68.246 68.868 0.343 0.000 0.874 89 T HN 0.230 nan 8.240 nan 0.000 0.466 90 T N 2.204 116.716 114.554 -0.069 0.000 2.720 90 T HA 0.007 4.355 4.350 -0.003 0.000 0.268 90 T C 2.001 176.519 174.700 -0.303 0.000 1.037 90 T CA 1.633 63.613 62.100 -0.201 0.000 1.144 90 T CB -0.428 68.540 68.868 0.166 0.000 0.864 90 T HN 0.369 nan 8.240 nan 0.000 0.444 91 M N 0.341 119.825 119.600 -0.193 0.000 2.117 91 M HA 0.003 4.482 4.480 -0.003 0.000 0.262 91 M C 2.251 178.416 176.300 -0.225 0.000 1.065 91 M CA 1.525 56.705 55.300 -0.201 0.000 1.114 91 M CB -0.568 31.925 32.600 -0.177 0.000 1.361 91 M HN 0.202 nan 8.290 nan 0.000 0.408 92 L N -0.744 120.350 121.223 -0.215 0.000 2.093 92 L HA -0.168 4.171 4.340 -0.003 0.000 0.208 92 L C 2.405 179.121 176.870 -0.257 0.000 1.085 92 L CA 0.744 55.467 54.840 -0.195 0.000 0.755 92 L CB -0.671 41.312 42.059 -0.127 0.000 0.904 92 L HN 0.118 nan 8.230 nan 0.000 0.435 93 V N 0.250 119.921 119.914 -0.405 0.000 2.343 93 V HA -0.202 3.916 4.120 -0.003 0.000 0.247 93 V C 2.648 178.557 176.094 -0.308 0.000 1.051 93 V CA 1.949 63.982 62.300 -0.444 0.000 1.036 93 V CB -1.228 30.053 31.823 -0.902 0.000 0.654 93 V HN 0.570 nan 8.190 nan 0.000 0.451 94 G N -0.145 108.479 108.800 -0.295 0.000 2.446 94 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.217 94 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.217 94 G C 1.203 176.023 174.900 -0.133 0.000 1.168 94 G CA 1.218 46.219 45.100 -0.165 0.000 0.771 94 G HN 0.509 nan 8.290 nan 0.000 0.551 95 D N 0.499 120.786 120.400 -0.189 0.000 2.123 95 D HA -0.081 4.557 4.640 -0.003 0.000 0.196 95 D C 2.509 178.654 176.300 -0.258 0.000 0.992 95 D CA 0.494 54.366 54.000 -0.213 0.000 0.833 95 D CB -0.222 40.446 40.800 -0.220 0.000 0.954 95 D HN 0.398 nan 8.370 nan 0.000 0.455 96 I N 0.345 120.757 120.570 -0.263 0.000 2.142 96 I HA -0.241 3.927 4.170 -0.003 0.000 0.240 96 I C 2.251 178.164 176.117 -0.339 0.000 1.078 96 I CA 0.852 61.950 61.300 -0.338 0.000 1.343 96 I CB -0.196 37.683 38.000 -0.202 0.000 1.046 96 I HN -0.003 nan 8.210 nan 0.000 0.405 97 L N -0.751 120.400 121.223 -0.120 0.000 2.275 97 L HA -0.229 4.110 4.340 -0.003 0.000 0.215 97 L C 2.538 179.398 176.870 -0.017 0.000 1.119 97 L CA 0.948 55.811 54.840 0.039 0.000 0.790 97 L CB -0.718 41.402 42.059 0.101 0.000 0.919 97 L HN 0.281 nan 8.230 nan 0.000 0.443 98 Y N 1.869 122.053 120.300 -0.194 0.000 2.241 98 Y HA -0.308 4.240 4.550 -0.003 0.000 0.286 98 Y C 2.799 178.584 175.900 -0.192 0.000 1.166 98 Y CA 1.790 59.796 58.100 -0.157 0.000 1.203 98 Y CB -0.158 38.197 38.460 -0.175 0.000 0.977 98 Y HN 0.202 nan 8.280 nan 0.000 0.529 99 R N -1.398 118.918 120.500 -0.306 0.000 2.193 99 R HA -0.169 4.169 4.340 -0.003 0.000 0.229 99 R C 1.295 177.382 176.300 -0.355 0.000 1.110 99 R CA 1.659 57.511 56.100 -0.414 0.000 0.988 99 R CB -0.770 29.078 30.300 -0.754 0.000 0.871 99 R HN 0.388 nan 8.270 nan 0.000 0.458 100 W N -0.164 121.101 121.300 -0.058 0.000 2.866 100 W HA 0.317 4.975 4.660 -0.004 0.000 0.258 100 W C 0.355 176.827 176.519 -0.079 0.000 1.183 100 W CA -0.455 56.861 57.345 -0.048 0.000 1.451 100 W CB 0.079 29.523 29.460 -0.028 0.000 0.959 100 W HN 0.037 nan 8.180 nan 0.000 0.622 101 N N 0.352 119.108 118.700 0.093 0.000 2.732 101 N HA 0.159 4.897 4.740 -0.003 0.000 0.247 101 N C -2.464 172.994 175.510 -0.087 0.000 1.305 101 N CA -1.236 51.824 53.050 0.018 0.000 0.762 101 N CB 1.580 40.116 38.487 0.082 0.000 1.361 101 N HN -0.332 nan 8.380 nan 0.000 0.545 102 P HA -0.037 nan 4.420 nan 0.000 0.219 102 P C 1.558 178.840 177.300 -0.030 0.000 1.146 102 P CA 0.828 63.706 63.100 -0.371 0.000 0.808 102 P CB 0.587 31.927 31.700 -0.600 0.000 0.779 103 L N -1.510 119.715 121.223 0.004 0.000 2.044 103 L HA -0.115 4.223 4.340 -0.003 0.000 0.205 103 L C 2.440 179.365 176.870 0.092 0.000 1.075 103 L CA 1.371 56.252 54.840 0.068 0.000 0.747 103 L CB -0.868 41.224 42.059 0.055 0.000 0.903 103 L HN -0.089 nan 8.230 nan 0.000 0.435 104 I N 0.183 120.797 120.570 0.075 0.000 2.226 104 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 104 I C 2.859 179.030 176.117 0.090 0.000 1.100 104 I CA 1.067 62.419 61.300 0.087 0.000 1.374 104 I CB -0.460 37.590 38.000 0.084 0.000 1.057 104 I HN 0.204 nan 8.210 nan 0.000 0.413 105 A N 0.552 123.425 122.820 0.088 0.000 1.883 105 A HA -0.304 4.014 4.320 -0.003 0.000 0.217 105 A C 2.288 179.929 177.584 0.094 0.000 1.186 105 A CA 2.219 54.311 52.037 0.093 0.000 0.624 105 A CB -0.724 18.387 19.000 0.184 0.000 0.822 105 A HN 0.505 nan 8.150 nan 0.000 0.444 106 E N -0.370 119.924 120.200 0.158 0.000 2.077 106 E HA -0.140 4.209 4.350 -0.003 0.000 0.193 106 E C 1.843 178.577 176.600 0.224 0.000 0.989 106 E CA 1.463 57.971 56.400 0.180 0.000 0.800 106 E CB -0.175 29.700 29.700 0.291 0.000 0.746 106 E HN 0.308 nan 8.360 nan 0.000 0.452 107 V N 1.155 121.192 119.914 0.206 0.000 2.295 107 V HA -0.282 3.836 4.120 -0.003 0.000 0.246 107 V C 2.446 178.637 176.094 0.162 0.000 1.049 107 V CA 1.695 64.120 62.300 0.208 0.000 1.024 107 V CB -0.481 31.433 31.823 0.151 0.000 0.648 107 V HN 0.365 nan 8.190 nan 0.000 0.447 108 L N -0.821 120.459 121.223 0.094 0.000 2.083 108 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 108 L C 2.364 179.223 176.870 -0.019 0.000 1.083 108 L CA 1.633 56.500 54.840 0.044 0.000 0.752 108 L CB -0.492 41.549 42.059 -0.031 0.000 0.899 108 L HN 0.280 nan 8.230 nan 0.000 0.433 109 I N -1.507 119.012 120.570 -0.085 0.000 2.226 109 I HA -0.288 3.880 4.170 -0.003 0.000 0.245 109 I C 2.271 178.238 176.117 -0.250 0.000 1.100 109 I CA 1.731 62.889 61.300 -0.236 0.000 1.374 109 I CB -0.268 37.515 38.000 -0.362 0.000 1.057 109 I HN 0.292 nan 8.210 nan 0.000 0.413 110 W N 0.750 122.021 121.300 -0.049 0.000 2.381 110 W HA -0.111 4.548 4.660 -0.002 0.000 0.301 110 W C 2.432 178.929 176.519 -0.037 0.000 1.205 110 W CA 0.555 57.866 57.345 -0.056 0.000 1.285 110 W CB -0.295 29.143 29.460 -0.038 0.000 1.133 110 W HN 0.006 nan 8.180 nan 0.000 0.521 111 I N 0.171 120.866 120.570 0.208 0.000 2.163 111 I HA -0.242 3.927 4.170 -0.003 0.000 0.243 111 I C 2.663 178.828 176.117 0.081 0.000 1.085 111 I CA 1.709 63.091 61.300 0.137 0.000 1.347 111 I CB -1.114 36.963 38.000 0.129 0.000 1.044 111 I HN 0.090 nan 8.210 nan 0.000 0.408 112 G N -0.424 108.393 108.800 0.029 0.000 2.408 112 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.217 112 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.217 112 G C 1.652 176.521 174.900 -0.052 0.000 1.150 112 G CA 1.180 46.267 45.100 -0.021 0.000 0.776 112 G HN 0.268 nan 8.290 nan 0.000 0.542 113 T N 1.337 115.838 114.554 -0.088 0.000 2.701 113 T HA -0.024 4.325 4.350 -0.003 0.000 0.263 113 T C 2.415 177.131 174.700 0.027 0.000 1.040 113 T CA 0.933 62.945 62.100 -0.146 0.000 1.147 113 T CB -0.164 68.518 68.868 -0.310 0.000 0.865 113 T HN 0.231 nan 8.240 nan 0.000 0.426 114 I N 1.211 121.855 120.570 0.122 0.000 2.208 114 I HA -0.124 4.045 4.170 -0.003 0.000 0.245 114 I C 2.869 179.053 176.117 0.113 0.000 1.097 114 I CA 1.338 62.725 61.300 0.146 0.000 1.363 114 I CB -0.756 37.331 38.000 0.147 0.000 1.051 114 I HN 0.312 nan 8.210 nan 0.000 0.413 115 G N 0.977 109.828 108.800 0.085 0.000 2.446 115 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.217 115 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.217 115 G C 1.529 176.488 174.900 0.099 0.000 1.168 115 G CA 1.165 46.310 45.100 0.075 0.000 0.771 115 G HN 0.529 nan 8.290 nan 0.000 0.551 116 Q N -0.034 119.806 119.800 0.066 0.000 2.119 116 Q HA 0.087 4.426 4.340 -0.003 0.000 0.201 116 Q C 2.273 178.375 176.000 0.169 0.000 0.972 116 Q CA 1.346 57.206 55.803 0.096 0.000 0.847 116 Q CB -0.692 28.060 28.738 0.023 0.000 0.903 116 Q HN 0.360 nan 8.270 nan 0.000 0.433 117 L N -0.162 121.159 121.223 0.164 0.000 2.056 117 L HA 0.002 4.341 4.340 -0.003 0.000 0.207 117 L C 2.057 179.003 176.870 0.127 0.000 1.078 117 L CA 1.452 56.398 54.840 0.178 0.000 0.749 117 L CB -0.786 41.427 42.059 0.256 0.000 0.901 117 L HN 0.443 nan 8.230 nan 0.000 0.433 118 L N -1.225 120.079 121.223 0.135 0.000 2.046 118 L HA -0.208 4.131 4.340 -0.003 0.000 0.208 118 L C 2.322 179.273 176.870 0.135 0.000 1.077 118 L CA 1.867 56.774 54.840 0.112 0.000 0.747 118 L CB -0.983 41.145 42.059 0.114 0.000 0.896 118 L HN 0.352 nan 8.230 nan 0.000 0.432 119 F N -0.295 119.681 119.950 0.043 0.000 2.095 119 F HA -0.231 4.295 4.527 -0.002 0.000 0.298 119 F C 2.548 178.360 175.800 0.020 0.000 1.104 119 F CA 1.999 60.038 58.000 0.064 0.000 1.232 119 F CB -0.639 38.399 39.000 0.063 0.000 0.987 119 F HN 0.101 nan 8.300 nan 0.000 0.475 120 S N -0.681 115.028 115.700 0.015 0.000 2.368 120 S HA -0.169 4.300 4.470 -0.003 0.000 0.224 120 S C 1.963 176.433 174.600 -0.217 0.000 1.029 120 S CA 1.656 59.767 58.200 -0.149 0.000 0.988 120 S CB -0.572 62.596 63.200 -0.054 0.000 0.838 120 S HN 0.481 nan 8.310 nan 0.000 0.462 121 T N 2.709 117.186 114.554 -0.128 0.000 2.759 121 T HA -0.017 4.332 4.350 -0.003 0.000 0.269 121 T C 1.678 176.266 174.700 -0.188 0.000 1.042 121 T CA 1.027 63.037 62.100 -0.149 0.000 1.140 121 T CB -0.332 68.494 68.868 -0.071 0.000 0.864 121 T HN 0.256 nan 8.240 nan 0.000 0.455 122 L N -0.301 120.824 121.223 -0.164 0.000 2.068 122 L HA 0.066 4.404 4.340 -0.003 0.000 0.204 122 L C 2.775 179.473 176.870 -0.287 0.000 1.076 122 L CA 1.119 55.867 54.840 -0.153 0.000 0.753 122 L CB -0.203 41.838 42.059 -0.029 0.000 0.910 122 L HN 0.058 nan 8.230 nan 0.000 0.439 123 R N -0.812 119.395 120.500 -0.488 0.000 2.142 123 R HA 0.050 4.388 4.340 -0.003 0.000 0.204 123 R C 1.964 177.830 176.300 -0.723 0.000 1.059 123 R CA 0.654 56.312 56.100 -0.736 0.000 1.055 123 R CB -0.354 29.234 30.300 -1.185 0.000 0.976 123 R HN -0.029 nan 8.270 nan 0.000 0.483 124 V N 1.097 120.669 119.914 -0.569 0.000 2.343 124 V HA -0.232 3.887 4.120 -0.003 0.000 0.247 124 V C 2.207 177.973 176.094 -0.546 0.000 1.051 124 V CA 2.128 64.175 62.300 -0.422 0.000 1.036 124 V CB -0.587 31.062 31.823 -0.289 0.000 0.654 124 V HN 0.585 nan 8.190 nan 0.000 0.451 125 S N -0.051 115.257 115.700 -0.653 0.000 2.382 125 S HA -0.281 4.188 4.470 -0.003 0.000 0.228 125 S C 1.940 176.165 174.600 -0.626 0.000 1.027 125 S CA 1.722 59.360 58.200 -0.937 0.000 0.991 125 S CB -0.533 62.249 63.200 -0.696 0.000 0.823 125 S HN 0.711 nan 8.310 nan 0.000 0.469 126 E N 1.233 121.185 120.200 -0.413 0.000 2.160 126 E HA -0.113 4.235 4.350 -0.003 0.000 0.195 126 E C 1.914 178.406 176.600 -0.181 0.000 0.991 126 E CA 1.137 57.385 56.400 -0.253 0.000 0.810 126 E CB -0.374 29.181 29.700 -0.243 0.000 0.742 126 E HN 0.647 nan 8.360 nan 0.000 0.466 127 L N -0.315 120.771 121.223 -0.229 0.000 2.127 127 L HA -0.184 4.154 4.340 -0.003 0.000 0.211 127 L C 1.889 178.805 176.870 0.076 0.000 1.089 127 L CA 0.729 55.514 54.840 -0.092 0.000 0.757 127 L CB -0.504 41.477 42.059 -0.130 0.000 0.899 127 L HN 0.339 nan 8.230 nan 0.000 0.434 128 W N 0.540 121.761 121.300 -0.133 0.000 2.721 128 W HA -0.073 4.585 4.660 -0.003 0.000 0.245 128 W C 2.315 178.790 176.519 -0.074 0.000 1.276 128 W CA 0.137 57.419 57.345 -0.106 0.000 1.342 128 W CB -0.941 28.467 29.460 -0.087 0.000 1.135 128 W HN 0.347 nan 8.180 nan 0.000 0.654 129 Q N -0.051 119.826 119.800 0.127 0.000 2.436 129 Q HA 0.218 4.557 4.340 -0.003 0.000 0.209 129 Q C 1.323 177.354 176.000 0.051 0.000 0.965 129 Q CA 0.847 56.691 55.803 0.068 0.000 0.910 129 Q CB -0.176 28.578 28.738 0.027 0.000 0.980 129 Q HN 0.137 nan 8.270 nan 0.000 0.491 130 G N -0.905 107.930 108.800 0.058 0.000 2.787 130 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.685 130 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.685 130 G C 0.487 175.418 174.900 0.051 0.000 1.437 130 G CA -0.396 44.735 45.100 0.052 0.000 0.872 130 G HN 0.644 nan 8.290 nan 0.000 0.566 131 G N -2.374 106.462 108.800 0.060 0.000 2.176 131 G HA2 -0.056 3.903 3.960 -0.003 0.000 0.253 131 G HA3 -0.056 3.903 3.960 -0.003 0.000 0.253 131 G C 1.150 176.079 174.900 0.049 0.000 0.979 131 G CA 1.529 46.657 45.100 0.046 0.000 0.641 131 G HN 1.941 nan 8.290 nan 0.000 0.530 132 V N -0.505 119.453 119.914 0.073 0.000 3.001 132 V HA 0.468 4.586 4.120 -0.003 0.000 0.228 132 V C 1.242 177.395 176.094 0.098 0.000 1.204 132 V CA 0.630 62.968 62.300 0.064 0.000 1.247 132 V CB -0.495 31.356 31.823 0.046 0.000 1.093 132 V HN 0.335 nan 8.190 nan 0.000 0.504 133 F N 2.207 122.143 119.950 -0.024 0.000 2.607 133 F HA 0.190 4.716 4.527 -0.003 0.000 0.374 133 F C 0.590 176.372 175.800 -0.030 0.000 1.104 133 F CA 0.570 58.554 58.000 -0.026 0.000 1.296 133 F CB 0.262 39.253 39.000 -0.015 0.000 1.085 133 F HN 0.224 nan 8.300 nan 0.000 0.584 134 E N 2.906 122.943 120.200 -0.271 0.000 2.339 134 E HA 0.090 4.438 4.350 -0.003 0.000 0.262 134 E C 0.212 176.642 176.600 -0.283 0.000 0.934 134 E CA -0.844 55.464 56.400 -0.154 0.000 0.802 134 E CB 1.617 31.236 29.700 -0.133 0.000 1.275 134 E HN 0.611 nan 8.360 nan 0.000 0.427 135 Q N 1.676 121.412 119.800 -0.106 0.000 2.112 135 Q HA -0.233 4.105 4.340 -0.003 0.000 0.206 135 Q C 1.677 177.479 176.000 -0.330 0.000 0.987 135 Q CA 2.265 57.991 55.803 -0.127 0.000 0.858 135 Q CB -0.120 28.621 28.738 0.006 0.000 0.905 135 Q HN 0.483 nan 8.270 nan 0.000 0.420 136 K N -1.109 119.176 120.400 -0.191 0.000 2.515 136 K HA 0.034 4.352 4.320 -0.003 0.000 0.196 136 K C 1.297 177.705 176.600 -0.320 0.000 1.038 136 K CA 1.261 57.482 56.287 -0.110 0.000 0.967 136 K CB 0.017 32.528 32.500 0.018 0.000 0.780 136 K HN -0.011 nan 8.250 nan 0.000 0.483 137 S N 0.942 116.251 115.700 -0.651 0.000 2.603 137 S HA -0.008 4.460 4.470 -0.003 0.000 0.220 137 S C 0.123 174.282 174.600 -0.735 0.000 0.967 137 S CA 0.284 57.928 58.200 -0.927 0.000 0.920 137 S CB 0.122 62.439 63.200 -1.471 0.000 0.773 137 S HN 0.313 nan 8.310 nan 0.000 0.529 138 T N 3.228 117.494 114.554 -0.480 0.000 3.455 138 T HA 0.179 4.527 4.350 -0.003 0.000 0.286 138 T C -0.175 174.650 174.700 0.209 0.000 1.157 138 T CA 0.154 62.205 62.100 -0.082 0.000 1.090 138 T CB -0.330 68.344 68.868 -0.323 0.000 1.112 138 T HN 0.424 nan 8.240 nan 0.000 0.779 139 H N 2.129 121.255 119.070 0.093 0.000 2.621 139 H HA 0.202 4.756 4.556 -0.002 0.000 0.360 139 H C -1.708 173.718 175.328 0.163 0.000 1.163 139 H CA -2.811 53.292 56.048 0.093 0.000 1.194 139 H CB 2.293 32.040 29.762 -0.025 0.000 1.649 139 H HN 0.119 nan 8.280 nan 0.000 0.532 140 P HA -0.182 nan 4.420 nan 0.000 0.219 140 P C 1.423 178.806 177.300 0.138 0.000 1.146 140 P CA 1.410 64.629 63.100 0.198 0.000 0.808 140 P CB 0.159 32.012 31.700 0.256 0.000 0.779 141 S N -1.255 114.493 115.700 0.081 0.000 2.440 141 S HA -0.224 4.245 4.470 -0.003 0.000 0.238 141 S C 1.780 176.230 174.600 -0.250 0.000 1.010 141 S CA 0.769 58.867 58.200 -0.171 0.000 0.972 141 S CB -1.892 60.999 63.200 -0.515 0.000 0.774 141 S HN 0.105 nan 8.310 nan 0.000 0.501 142 F N 1.840 121.585 119.950 -0.342 0.000 2.250 142 F HA -0.109 4.417 4.527 -0.003 0.000 0.301 142 F C 1.785 177.341 175.800 -0.406 0.000 1.077 142 F CA 1.021 58.724 58.000 -0.494 0.000 1.348 142 F CB -0.421 38.137 39.000 -0.736 0.000 1.040 142 F HN 0.101 nan 8.300 nan 0.000 0.509 143 Y N 0.267 120.529 120.300 -0.062 0.000 2.384 143 Y HA -0.211 4.337 4.550 -0.003 0.000 0.289 143 Y C 2.133 177.928 175.900 -0.175 0.000 1.152 143 Y CA 1.056 59.121 58.100 -0.058 0.000 1.258 143 Y CB -0.986 37.527 38.460 0.087 0.000 0.979 143 Y HN 0.123 nan 8.280 nan 0.000 0.549 144 L N 0.349 121.518 121.223 -0.089 0.000 1.976 144 L HA -0.158 4.181 4.340 -0.003 0.000 0.209 144 L C -0.106 176.667 176.870 -0.162 0.000 1.071 144 L CA 1.388 56.157 54.840 -0.119 0.000 0.746 144 L CB -1.889 40.066 42.059 -0.174 0.000 0.890 144 L HN 0.127 nan 8.230 nan 0.000 0.432 145 P HA -0.086 nan 4.420 nan 0.000 0.220 145 P C 1.214 178.389 177.300 -0.208 0.000 1.152 145 P CA 1.687 64.701 63.100 -0.143 0.000 0.812 145 P CB 0.149 31.812 31.700 -0.063 0.000 0.792 146 A N -0.801 121.783 122.820 -0.393 0.000 2.021 146 A HA 0.089 4.408 4.320 -0.003 0.000 0.216 146 A C 2.108 179.588 177.584 -0.173 0.000 1.163 146 A CA 1.394 53.227 52.037 -0.342 0.000 0.676 146 A CB -0.718 17.929 19.000 -0.589 0.000 0.818 146 A HN 0.094 nan 8.150 nan 0.000 0.453 147 V N -2.185 117.636 119.914 -0.154 0.000 3.449 147 V HA 0.198 4.316 4.120 -0.003 0.000 0.208 147 V C 2.649 178.544 176.094 -0.331 0.000 1.269 147 V CA 0.648 62.793 62.300 -0.259 0.000 1.301 147 V CB -0.779 31.023 31.823 -0.035 0.000 1.306 147 V HN 0.387 nan 8.190 nan 0.000 0.531 148 A N 0.580 123.343 122.820 -0.095 0.000 1.908 148 A HA -0.139 4.180 4.320 -0.003 0.000 0.218 148 A C 2.281 179.869 177.584 0.006 0.000 1.181 148 A CA 2.580 54.633 52.037 0.027 0.000 0.627 148 A CB -0.843 18.188 19.000 0.052 0.000 0.818 148 A HN 0.684 nan 8.150 nan 0.000 0.445 149 A N 0.138 122.931 122.820 -0.044 0.000 1.902 149 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 149 A C 1.960 179.534 177.584 -0.018 0.000 1.181 149 A CA 1.723 53.741 52.037 -0.031 0.000 0.623 149 A CB -0.596 18.387 19.000 -0.029 0.000 0.818 149 A HN 0.583 nan 8.150 nan 0.000 0.443 150 N N -0.671 118.005 118.700 -0.039 0.000 2.142 150 N HA -0.098 4.640 4.740 -0.003 0.000 0.186 150 N C 1.381 176.960 175.510 0.116 0.000 1.023 150 N CA 1.317 54.400 53.050 0.054 0.000 0.852 150 N CB -0.527 37.943 38.487 -0.029 0.000 0.998 150 N HN 0.437 nan 8.380 nan 0.000 0.424 151 F N 1.788 121.785 119.950 0.080 0.000 2.171 151 F HA -0.074 4.451 4.527 -0.003 0.000 0.300 151 F C 2.559 178.384 175.800 0.043 0.000 1.090 151 F CA 0.802 58.862 58.000 0.099 0.000 1.293 151 F CB -1.287 37.758 39.000 0.075 0.000 1.013 151 F HN 0.002 nan 8.300 nan 0.000 0.486 152 T N -1.109 113.545 114.554 0.166 0.000 2.777 152 T HA -0.149 4.200 4.350 -0.003 0.000 0.266 152 T C 2.319 176.968 174.700 -0.085 0.000 1.040 152 T CA 1.607 63.725 62.100 0.029 0.000 1.141 152 T CB -0.469 68.394 68.868 -0.008 0.000 0.868 152 T HN 0.152 nan 8.240 nan 0.000 0.444 153 S N 1.325 116.927 115.700 -0.163 0.000 2.370 153 S HA -0.084 4.385 4.470 -0.003 0.000 0.226 153 S C 2.567 176.985 174.600 -0.303 0.000 1.033 153 S CA 1.018 58.974 58.200 -0.405 0.000 1.011 153 S CB -0.596 62.102 63.200 -0.838 0.000 0.852 153 S HN 0.596 nan 8.310 nan 0.000 0.457 154 A N 0.936 123.737 122.820 -0.032 0.000 1.865 154 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 154 A C 2.325 179.872 177.584 -0.062 0.000 1.191 154 A CA 2.183 54.272 52.037 0.087 0.000 0.623 154 A CB -1.258 17.954 19.000 0.354 0.000 0.826 154 A HN 0.488 nan 8.150 nan 0.000 0.444 155 S N -0.721 114.948 115.700 -0.050 0.000 2.368 155 S HA -0.121 4.348 4.470 -0.003 0.000 0.225 155 S C 2.249 176.727 174.600 -0.204 0.000 1.030 155 S CA 1.894 60.021 58.200 -0.121 0.000 0.999 155 S CB -0.397 62.769 63.200 -0.057 0.000 0.844 155 S HN 0.573 nan 8.310 nan 0.000 0.459 156 S N 1.304 116.870 115.700 -0.223 0.000 2.383 156 S HA 0.116 4.584 4.470 -0.003 0.000 0.227 156 S C 1.778 176.167 174.600 -0.352 0.000 1.026 156 S CA 1.020 59.045 58.200 -0.293 0.000 0.981 156 S CB -0.381 62.636 63.200 -0.305 0.000 0.818 156 S HN 0.443 nan 8.310 nan 0.000 0.472 157 L N 1.106 122.114 121.223 -0.359 0.000 2.093 157 L HA -0.072 4.266 4.340 -0.003 0.000 0.208 157 L C 2.775 179.498 176.870 -0.245 0.000 1.085 157 L CA 1.053 55.703 54.840 -0.317 0.000 0.755 157 L CB -0.661 41.220 42.059 -0.296 0.000 0.904 157 L HN 0.313 nan 8.230 nan 0.000 0.435 158 A N 0.103 122.714 122.820 -0.347 0.000 1.940 158 A HA -0.242 4.077 4.320 -0.003 0.000 0.219 158 A C 2.210 179.459 177.584 -0.559 0.000 1.176 158 A CA 1.674 53.346 52.037 -0.607 0.000 0.631 158 A CB -0.691 17.965 19.000 -0.573 0.000 0.814 158 A HN 0.332 nan 8.150 nan 0.000 0.446 159 L N -0.230 120.748 121.223 -0.409 0.000 2.079 159 L HA -0.098 4.241 4.340 -0.003 0.000 0.210 159 L C 2.014 178.605 176.870 -0.464 0.000 1.081 159 L CA 1.710 56.290 54.840 -0.434 0.000 0.752 159 L CB -0.398 41.370 42.059 -0.486 0.000 0.896 159 L HN 0.406 nan 8.230 nan 0.000 0.433 160 L N -0.730 120.291 121.223 -0.337 0.000 2.610 160 L HA 0.163 4.502 4.340 -0.003 0.000 0.232 160 L C 1.560 178.318 176.870 -0.186 0.000 1.149 160 L CA 0.631 55.383 54.840 -0.146 0.000 0.872 160 L CB -0.722 41.380 42.059 0.072 0.000 0.992 160 L HN 0.599 nan 8.230 nan 0.000 0.447 161 G N -1.096 107.540 108.800 -0.272 0.000 2.159 161 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.227 161 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.227 161 G C -0.055 174.689 174.900 -0.261 0.000 0.986 161 G CA -0.468 44.494 45.100 -0.231 0.000 0.651 161 G HN 0.322 nan 8.290 nan 0.000 0.523 162 Y N 1.424 121.661 120.300 -0.105 0.000 2.849 162 Y HA 0.491 5.039 4.550 -0.003 0.000 0.356 162 Y C 1.724 177.600 175.900 -0.041 0.000 1.236 162 Y CA -0.367 57.743 58.100 0.018 0.000 1.508 162 Y CB -0.126 38.373 38.460 0.065 0.000 1.619 162 Y HN 0.333 nan 8.280 nan 0.000 0.513 163 H N -0.917 118.203 119.070 0.083 0.000 2.353 163 H HA -0.144 4.410 4.556 -0.003 0.000 0.300 163 H C 1.380 176.774 175.328 0.109 0.000 1.090 163 H CA 2.006 58.052 56.048 -0.003 0.000 1.327 163 H CB 0.264 30.011 29.762 -0.025 0.000 1.383 163 H HN 0.414 nan 8.280 nan 0.000 0.508 164 D N 0.176 120.788 120.400 0.353 0.000 2.117 164 D HA -0.100 4.538 4.640 -0.003 0.000 0.198 164 D C 2.281 178.780 176.300 0.331 0.000 0.982 164 D CA 0.526 54.752 54.000 0.376 0.000 0.828 164 D CB -0.247 40.726 40.800 0.287 0.000 0.967 164 D HN 0.282 nan 8.370 nan 0.000 0.464 165 L N 0.691 122.098 121.223 0.307 0.000 2.083 165 L HA -0.110 4.229 4.340 -0.003 0.000 0.209 165 L C 2.499 179.585 176.870 0.361 0.000 1.083 165 L CA 1.403 56.431 54.840 0.315 0.000 0.752 165 L CB -0.723 41.530 42.059 0.324 0.000 0.899 165 L HN 0.105 nan 8.230 nan 0.000 0.433 166 G N -1.134 107.810 108.800 0.241 0.000 2.440 166 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.218 166 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.218 166 G C 1.367 176.418 174.900 0.252 0.000 1.154 166 G CA 0.638 45.836 45.100 0.163 0.000 0.767 166 G HN 0.330 nan 8.290 nan 0.000 0.552 167 Y N 0.496 120.949 120.300 0.256 0.000 2.274 167 Y HA -0.037 4.512 4.550 -0.002 0.000 0.290 167 Y C 2.793 178.879 175.900 0.310 0.000 1.145 167 Y CA 0.508 58.785 58.100 0.295 0.000 1.203 167 Y CB -0.057 38.530 38.460 0.211 0.000 0.984 167 Y HN 0.095 nan 8.280 nan 0.000 0.533 168 L N -1.755 119.684 121.223 0.360 0.000 1.994 168 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 168 L C 2.041 178.964 176.870 0.089 0.000 1.071 168 L CA 1.362 56.295 54.840 0.156 0.000 0.745 168 L CB -0.771 41.287 42.059 -0.001 0.000 0.892 168 L HN 0.172 nan 8.230 nan 0.000 0.431 169 F N -0.687 119.371 119.950 0.181 0.000 2.171 169 F HA -0.252 4.273 4.527 -0.002 0.000 0.300 169 F C 2.377 178.288 175.800 0.185 0.000 1.090 169 F CA 1.497 59.578 58.000 0.134 0.000 1.293 169 F CB -0.609 38.448 39.000 0.095 0.000 1.013 169 F HN -0.050 nan 8.300 nan 0.000 0.486 170 F N 0.868 121.039 119.950 0.367 0.000 2.095 170 F HA -0.094 4.432 4.527 -0.003 0.000 0.298 170 F C 2.397 178.428 175.800 0.386 0.000 1.104 170 F CA 1.777 60.040 58.000 0.439 0.000 1.232 170 F CB -1.026 38.219 39.000 0.408 0.000 0.987 170 F HN -0.067 nan 8.300 nan 0.000 0.475 171 G N -0.413 108.548 108.800 0.267 0.000 2.418 171 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.217 171 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.217 171 G C 1.835 176.738 174.900 0.004 0.000 1.158 171 G CA 0.837 46.005 45.100 0.113 0.000 0.771 171 G HN 0.642 nan 8.290 nan 0.000 0.545 172 A N 0.962 123.782 122.820 0.000 0.000 1.883 172 A HA 0.089 4.408 4.320 -0.003 0.000 0.217 172 A C 2.719 180.238 177.584 -0.108 0.000 1.186 172 A CA 2.284 54.294 52.037 -0.045 0.000 0.624 172 A CB -1.161 17.797 19.000 -0.069 0.000 0.822 172 A HN 0.546 nan 8.150 nan 0.000 0.444 173 G N -1.036 107.615 108.800 -0.248 0.000 2.402 173 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.216 173 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.216 173 G C 1.677 176.323 174.900 -0.423 0.000 1.162 173 G CA 1.194 45.916 45.100 -0.630 0.000 0.777 173 G HN 0.501 nan 8.290 nan 0.000 0.539 174 M N -0.050 119.459 119.600 -0.152 0.000 2.099 174 M HA 0.079 4.558 4.480 -0.003 0.000 0.262 174 M C 2.456 178.843 176.300 0.145 0.000 1.067 174 M CA 1.393 56.815 55.300 0.204 0.000 1.124 174 M CB -0.162 32.411 32.600 -0.045 0.000 1.353 174 M HN 0.220 nan 8.290 nan 0.000 0.410 175 I N 0.284 120.876 120.570 0.037 0.000 2.315 175 I HA -0.201 3.967 4.170 -0.003 0.000 0.248 175 I C 2.625 178.787 176.117 0.075 0.000 1.117 175 I CA 0.998 62.314 61.300 0.027 0.000 1.404 175 I CB -0.675 37.335 38.000 0.017 0.000 1.071 175 I HN 0.369 nan 8.210 nan 0.000 0.419 176 A N 0.640 123.517 122.820 0.096 0.000 1.940 176 A HA -0.269 4.049 4.320 -0.003 0.000 0.219 176 A C 2.105 179.884 177.584 0.326 0.000 1.176 176 A CA 1.659 53.801 52.037 0.174 0.000 0.631 176 A CB -1.086 17.979 19.000 0.108 0.000 0.814 176 A HN 0.691 nan 8.150 nan 0.000 0.446 177 W N 1.846 123.223 121.300 0.128 0.000 2.354 177 W HA -0.208 4.451 4.660 -0.002 0.000 0.315 177 W C 1.889 178.556 176.519 0.245 0.000 1.206 177 W CA 1.903 59.395 57.345 0.246 0.000 1.290 177 W CB -0.780 28.768 29.460 0.147 0.000 1.152 177 W HN 0.483 nan 8.180 nan 0.000 0.489 178 I N -1.343 119.093 120.570 -0.223 0.000 2.614 178 I HA -0.119 4.050 4.170 -0.003 0.000 0.258 178 I C 2.113 178.153 176.117 -0.127 0.000 1.189 178 I CA 1.480 62.518 61.300 -0.436 0.000 1.462 178 I CB -0.760 36.938 38.000 -0.504 0.000 1.092 178 I HN 0.006 nan 8.210 nan 0.000 0.442 179 I N -0.066 120.525 120.570 0.034 0.000 2.716 179 I HA -0.133 4.036 4.170 -0.003 0.000 0.259 179 I C 2.183 178.398 176.117 0.163 0.000 1.172 179 I CA 0.994 62.340 61.300 0.076 0.000 1.478 179 I CB -0.052 38.002 38.000 0.090 0.000 1.104 179 I HN 0.252 nan 8.210 nan 0.000 0.439 180 F N 1.258 121.290 119.950 0.137 0.000 2.262 180 F HA -0.039 4.486 4.527 -0.003 0.000 0.292 180 F C 2.378 178.262 175.800 0.141 0.000 1.081 180 F CA 1.225 59.303 58.000 0.131 0.000 1.355 180 F CB -0.186 38.972 39.000 0.264 0.000 1.069 180 F HN -0.044 nan 8.300 nan 0.000 0.506 181 E N 0.422 120.764 120.200 0.237 0.000 2.130 181 E HA -0.218 4.130 4.350 -0.003 0.000 0.196 181 E C -0.711 175.869 176.600 -0.033 0.000 0.998 181 E CA 1.696 58.207 56.400 0.185 0.000 0.806 181 E CB -0.973 28.988 29.700 0.434 0.000 0.738 181 E HN 0.264 nan 8.360 nan 0.000 0.459 182 P HA -0.198 nan 4.420 nan 0.000 0.215 182 P C 1.629 178.867 177.300 -0.103 0.000 1.157 182 P CA 2.096 65.157 63.100 -0.065 0.000 0.874 182 P CB -0.178 31.480 31.700 -0.071 0.000 0.790 183 V N -3.002 116.789 119.914 -0.205 0.000 2.591 183 V HA -0.128 3.991 4.120 -0.003 0.000 0.249 183 V C 2.159 178.107 176.094 -0.244 0.000 1.053 183 V CA 1.186 63.361 62.300 -0.209 0.000 1.068 183 V CB -1.772 29.924 31.823 -0.211 0.000 0.689 183 V HN -0.046 nan 8.190 nan 0.000 0.462 184 L N 0.326 121.273 121.223 -0.459 0.000 1.994 184 L HA -0.040 4.298 4.340 -0.003 0.000 0.208 184 L C 2.353 179.218 176.870 -0.008 0.000 1.071 184 L CA 2.127 56.791 54.840 -0.294 0.000 0.745 184 L CB -0.608 41.212 42.059 -0.398 0.000 0.892 184 L HN 0.300 nan 8.230 nan 0.000 0.431 185 L N -0.993 120.241 121.223 0.019 0.000 2.141 185 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 185 L C 2.596 179.497 176.870 0.052 0.000 1.094 185 L CA 1.182 56.071 54.840 0.082 0.000 0.763 185 L CB -0.626 41.508 42.059 0.125 0.000 0.908 185 L HN 0.400 nan 8.230 nan 0.000 0.437 186 Q N 0.005 119.824 119.800 0.031 0.000 2.084 186 Q HA -0.267 4.071 4.340 -0.003 0.000 0.202 186 Q C 2.154 178.185 176.000 0.051 0.000 0.978 186 Q CA 1.868 57.689 55.803 0.029 0.000 0.844 186 Q CB -0.214 28.533 28.738 0.016 0.000 0.898 186 Q HN 0.491 nan 8.270 nan 0.000 0.426 187 H N -0.426 118.633 119.070 -0.019 0.000 2.321 187 H HA -0.056 4.498 4.556 -0.003 0.000 0.300 187 H C 1.627 176.971 175.328 0.026 0.000 1.087 187 H CA 2.016 58.067 56.048 0.004 0.000 1.319 187 H CB -0.199 29.565 29.762 0.004 0.000 1.379 187 H HN 0.307 nan 8.280 nan 0.000 0.501 188 L N -0.234 120.978 121.223 -0.019 0.000 2.083 188 L HA -0.159 4.179 4.340 -0.003 0.000 0.209 188 L C 2.754 179.571 176.870 -0.088 0.000 1.083 188 L CA 1.384 56.194 54.840 -0.050 0.000 0.752 188 L CB -0.396 41.699 42.059 0.061 0.000 0.899 188 L HN 0.281 nan 8.230 nan 0.000 0.433 189 R N 0.038 120.500 120.500 -0.062 0.000 2.081 189 R HA -0.120 4.218 4.340 -0.003 0.000 0.235 189 R C 2.238 178.487 176.300 -0.084 0.000 1.131 189 R CA 1.408 57.464 56.100 -0.073 0.000 0.960 189 R CB -0.251 30.023 30.300 -0.044 0.000 0.856 189 R HN 0.367 nan 8.270 nan 0.000 0.436 190 I N -0.373 120.143 120.570 -0.090 0.000 2.339 190 I HA -0.078 4.091 4.170 -0.003 0.000 0.245 190 I C 0.399 176.454 176.117 -0.104 0.000 1.096 190 I CA 0.650 61.904 61.300 -0.077 0.000 1.408 190 I CB 0.152 38.127 38.000 -0.041 0.000 1.092 190 I HN -0.090 nan 8.210 nan 0.000 0.423 191 S N 0.984 116.557 115.700 -0.212 0.000 2.433 191 S HA 0.301 4.770 4.470 -0.003 0.000 0.310 191 S C -0.035 174.490 174.600 -0.125 0.000 1.097 191 S CA -0.523 57.560 58.200 -0.196 0.000 1.103 191 S CB 1.478 64.472 63.200 -0.342 0.000 0.992 191 S HN 0.076 nan 8.310 nan 0.000 0.469 192 S N 3.588 119.293 115.700 0.008 0.000 2.466 192 S HA 0.133 4.601 4.470 -0.003 0.000 0.286 192 S C 0.361 175.064 174.600 0.171 0.000 1.221 192 S CA -0.441 57.841 58.200 0.136 0.000 1.091 192 S CB -0.091 63.219 63.200 0.183 0.000 0.956 192 S HN 0.600 nan 8.310 nan 0.000 0.501 193 L N 3.560 124.922 121.223 0.232 0.000 2.559 193 L HA 0.027 4.365 4.340 -0.003 0.000 0.274 193 L C 0.534 177.502 176.870 0.164 0.000 1.205 193 L CA -0.058 54.901 54.840 0.199 0.000 0.907 193 L CB 0.338 42.516 42.059 0.199 0.000 1.153 193 L HN 0.618 nan 8.230 nan 0.000 0.490 194 E N 6.103 126.426 120.200 0.205 0.000 2.390 194 E HA 0.045 4.394 4.350 -0.003 0.000 0.261 194 E C -1.670 174.887 176.600 -0.072 0.000 1.076 194 E CA -1.130 55.315 56.400 0.075 0.000 0.905 194 E CB 0.273 30.025 29.700 0.087 0.000 0.984 194 E HN 0.390 nan 8.360 nan 0.000 0.427 195 P HA -0.274 nan 4.420 nan 0.000 0.216 195 P C 1.149 178.305 177.300 -0.241 0.000 1.150 195 P CA 1.365 64.323 63.100 -0.238 0.000 0.843 195 P CB 0.101 31.678 31.700 -0.204 0.000 0.787 196 Q N -1.203 118.400 119.800 -0.329 0.000 2.291 196 Q HA -0.138 4.201 4.340 -0.003 0.000 0.206 196 Q C 1.021 176.763 176.000 -0.429 0.000 0.976 196 Q CA 1.672 57.215 55.803 -0.435 0.000 0.875 196 Q CB -1.028 27.348 28.738 -0.603 0.000 0.927 196 Q HN 0.295 nan 8.270 nan 0.000 0.450 197 F N 0.075 120.006 119.950 -0.032 0.000 2.678 197 F HA 0.387 4.912 4.527 -0.003 0.000 0.305 197 F C 2.176 177.938 175.800 -0.062 0.000 1.090 197 F CA -0.635 57.354 58.000 -0.018 0.000 1.272 197 F CB 0.111 39.079 39.000 -0.053 0.000 1.060 197 F HN -0.072 nan 8.300 nan 0.000 0.576 198 R N 0.535 121.029 120.500 -0.009 0.000 2.115 198 R HA -0.063 4.275 4.340 -0.003 0.000 0.230 198 R C 2.342 178.623 176.300 -0.033 0.000 1.111 198 R CA 0.994 57.026 56.100 -0.113 0.000 0.976 198 R CB -0.315 29.740 30.300 -0.409 0.000 0.870 198 R HN 0.257 nan 8.270 nan 0.000 0.445 199 A N 0.450 123.275 122.820 0.009 0.000 2.024 199 A HA -0.176 4.142 4.320 -0.003 0.000 0.220 199 A C 2.055 179.690 177.584 0.086 0.000 1.164 199 A CA 1.991 54.078 52.037 0.083 0.000 0.643 199 A CB -0.801 18.265 19.000 0.110 0.000 0.806 199 A HN 0.523 nan 8.150 nan 0.000 0.451 200 T N -3.256 111.372 114.554 0.122 0.000 3.098 200 T HA -0.069 4.280 4.350 -0.003 0.000 0.266 200 T C 1.639 176.384 174.700 0.075 0.000 1.145 200 T CA 1.149 63.337 62.100 0.145 0.000 1.092 200 T CB -0.433 68.584 68.868 0.249 0.000 0.908 200 T HN 0.226 nan 8.240 nan 0.000 0.526 201 M N 1.608 121.240 119.600 0.054 0.000 2.260 201 M HA 0.029 4.507 4.480 -0.003 0.000 0.261 201 M C 2.589 178.793 176.300 -0.160 0.000 1.066 201 M CA 1.359 56.700 55.300 0.068 0.000 1.082 201 M CB -1.736 30.980 32.600 0.192 0.000 1.388 201 M HN 0.570 nan 8.290 nan 0.000 0.419 202 G N 0.089 108.533 108.800 -0.593 0.000 2.462 202 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.220 202 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.220 202 G C 1.582 176.206 174.900 -0.460 0.000 1.121 202 G CA 0.422 44.678 45.100 -1.406 0.000 0.758 202 G HN 0.513 nan 8.290 nan 0.000 0.559 203 I N 0.658 121.159 120.570 -0.115 0.000 2.614 203 I HA -0.111 4.058 4.170 -0.003 0.000 0.258 203 I C 2.453 178.646 176.117 0.127 0.000 1.189 203 I CA 0.167 61.512 61.300 0.075 0.000 1.462 203 I CB -0.113 38.011 38.000 0.207 0.000 1.092 203 I HN -0.005 nan 8.210 nan 0.000 0.442 204 V N 0.923 120.931 119.914 0.157 0.000 2.594 204 V HA -0.247 3.872 4.120 -0.003 0.000 0.253 204 V C 2.365 178.510 176.094 0.085 0.000 1.069 204 V CA 1.289 63.718 62.300 0.214 0.000 1.082 204 V CB -0.516 31.470 31.823 0.272 0.000 0.680 204 V HN 0.383 nan 8.190 nan 0.000 0.469 205 L N 0.762 122.025 121.223 0.066 0.000 2.201 205 L HA -0.033 4.305 4.340 -0.003 0.000 0.212 205 L C 2.392 179.309 176.870 0.078 0.000 1.105 205 L CA 2.010 56.917 54.840 0.112 0.000 0.775 205 L CB -0.742 41.442 42.059 0.208 0.000 0.913 205 L HN 0.226 nan 8.230 nan 0.000 0.440 206 A N -0.095 122.720 122.820 -0.007 0.000 1.873 206 A HA -0.020 4.298 4.320 -0.003 0.000 0.215 206 A C 0.004 177.461 177.584 -0.211 0.000 1.186 206 A CA 1.388 53.403 52.037 -0.036 0.000 0.616 206 A CB -1.847 17.138 19.000 -0.026 0.000 0.823 206 A HN 0.377 nan 8.150 nan 0.000 0.442 207 P HA -0.195 nan 4.420 nan 0.000 0.214 207 P C 1.802 178.511 177.300 -0.984 0.000 1.163 207 P CA 2.310 64.851 63.100 -0.932 0.000 0.889 207 P CB -0.151 30.498 31.700 -1.751 0.000 0.790 208 A N -1.857 120.448 122.820 -0.859 0.000 1.933 208 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 208 A C 1.945 179.278 177.584 -0.419 0.000 1.175 208 A CA 1.491 53.159 52.037 -0.616 0.000 0.628 208 A CB -1.708 17.097 19.000 -0.325 0.000 0.814 208 A HN 0.074 nan 8.150 nan 0.000 0.444 209 F N -0.043 119.787 119.950 -0.199 0.000 2.234 209 F HA -0.088 4.439 4.527 -0.001 0.000 0.296 209 F C 2.551 178.289 175.800 -0.103 0.000 1.089 209 F CA 1.368 59.311 58.000 -0.094 0.000 1.343 209 F CB -0.729 38.201 39.000 -0.117 0.000 1.040 209 F HN 0.153 nan 8.300 nan 0.000 0.498 210 V N -2.416 117.493 119.914 -0.007 0.000 2.427 210 V HA -0.263 3.856 4.120 -0.003 0.000 0.248 210 V C 2.381 178.231 176.094 -0.406 0.000 1.051 210 V CA 1.650 63.905 62.300 -0.075 0.000 1.048 210 V CB -1.633 30.219 31.823 0.048 0.000 0.666 210 V HN 0.529 nan 8.190 nan 0.000 0.456 211 C N -0.202 118.660 119.300 -0.729 0.000 2.436 211 C HA -0.118 4.341 4.460 -0.003 0.000 0.277 211 C C 2.789 177.647 174.990 -0.220 0.000 1.241 211 C CA 1.607 59.981 59.018 -1.075 0.000 1.721 211 C CB -0.869 26.484 27.740 -0.645 0.000 2.043 211 C HN 0.498 nan 8.230 nan 0.000 0.472 212 V N 0.383 120.278 119.914 -0.032 0.000 2.515 212 V HA -0.106 4.012 4.120 -0.003 0.000 0.250 212 V C 2.739 178.913 176.094 0.133 0.000 1.058 212 V CA 2.616 65.006 62.300 0.149 0.000 1.064 212 V CB -0.639 31.323 31.823 0.232 0.000 0.675 212 V HN 0.763 nan 8.190 nan 0.000 0.461 213 S N -0.245 115.510 115.700 0.090 0.000 2.356 213 S HA -0.175 4.294 4.470 -0.003 0.000 0.223 213 S C 2.153 176.753 174.600 0.000 0.000 1.032 213 S CA 1.865 60.104 58.200 0.065 0.000 1.005 213 S CB -0.465 62.786 63.200 0.085 0.000 0.867 213 S HN 0.807 nan 8.310 nan 0.000 0.449 214 A N 0.086 122.902 122.820 -0.006 0.000 1.902 214 A HA -0.056 4.262 4.320 -0.003 0.000 0.217 214 A C 2.040 179.571 177.584 -0.088 0.000 1.181 214 A CA 1.736 53.783 52.037 0.017 0.000 0.623 214 A CB -1.231 17.869 19.000 0.167 0.000 0.818 214 A HN 0.746 nan 8.150 nan 0.000 0.443 215 Y N 0.558 120.705 120.300 -0.256 0.000 2.128 215 Y HA -0.177 4.372 4.550 -0.003 0.000 0.284 215 Y C 1.921 177.622 175.900 -0.331 0.000 1.154 215 Y CA 1.933 59.715 58.100 -0.529 0.000 1.149 215 Y CB -0.380 37.853 38.460 -0.379 0.000 0.976 215 Y HN 0.215 nan 8.280 nan 0.000 0.505 216 L N -1.043 120.026 121.223 -0.257 0.000 2.201 216 L HA -0.185 4.153 4.340 -0.003 0.000 0.212 216 L C 2.447 179.111 176.870 -0.343 0.000 1.105 216 L CA 1.192 55.834 54.840 -0.331 0.000 0.775 216 L CB -0.567 41.379 42.059 -0.188 0.000 0.913 216 L HN 0.114 nan 8.230 nan 0.000 0.440 217 S N 0.196 115.721 115.700 -0.292 0.000 2.368 217 S HA -0.101 4.367 4.470 -0.003 0.000 0.224 217 S C 1.939 176.311 174.600 -0.380 0.000 1.029 217 S CA 1.228 59.254 58.200 -0.289 0.000 0.988 217 S CB -0.180 62.900 63.200 -0.201 0.000 0.838 217 S HN 0.314 nan 8.310 nan 0.000 0.462 218 I N 2.532 122.826 120.570 -0.459 0.000 2.353 218 I HA -0.120 4.049 4.170 -0.003 0.000 0.248 218 I C 1.730 177.527 176.117 -0.535 0.000 1.119 218 I CA 0.955 61.938 61.300 -0.528 0.000 1.417 218 I CB -0.368 37.141 38.000 -0.818 0.000 1.078 218 I HN 0.319 nan 8.210 nan 0.000 0.421 219 N N 0.234 118.598 118.700 -0.560 0.000 2.276 219 N HA -0.126 4.613 4.740 -0.003 0.000 0.212 219 N C 0.129 175.501 175.510 -0.231 0.000 1.127 219 N CA -0.035 52.782 53.050 -0.389 0.000 0.834 219 N CB -0.564 37.599 38.487 -0.540 0.000 1.014 219 N HN 0.398 nan 8.380 nan 0.000 0.491 220 H N -0.923 118.032 119.070 -0.192 0.000 2.862 220 H HA -0.136 4.419 4.556 -0.003 0.000 0.290 220 H C 1.104 176.329 175.328 -0.171 0.000 1.211 220 H CA 0.824 56.784 56.048 -0.147 0.000 1.140 220 H CB -1.785 27.909 29.762 -0.114 0.000 1.341 220 H HN 0.619 nan 8.280 nan 0.000 0.392 221 G N 0.613 109.310 108.800 -0.171 0.000 2.147 221 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.244 221 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.244 221 G C 0.001 174.787 174.900 -0.190 0.000 1.005 221 G CA 0.592 45.577 45.100 -0.192 0.000 0.713 221 G HN 0.730 nan 8.290 nan 0.000 0.515 222 E N 0.476 120.564 120.200 -0.188 0.000 2.166 222 E HA 0.382 4.731 4.350 -0.003 0.000 0.279 222 E C 0.309 176.783 176.600 -0.210 0.000 1.095 222 E CA -0.565 55.735 56.400 -0.166 0.000 0.888 222 E CB 0.573 30.203 29.700 -0.116 0.000 1.041 222 E HN 0.115 nan 8.360 nan 0.000 0.414 223 V N 6.928 126.679 119.914 -0.272 0.000 2.338 223 V HA 0.052 4.170 4.120 -0.003 0.000 0.255 223 V C 0.185 176.139 176.094 -0.235 0.000 1.082 223 V CA -0.256 61.798 62.300 -0.410 0.000 0.951 223 V CB -0.012 31.379 31.823 -0.720 0.000 1.102 223 V HN 0.684 nan 8.190 nan 0.000 0.489 224 D N 2.580 122.920 120.400 -0.099 0.000 2.595 224 D HA 0.250 4.889 4.640 -0.003 0.000 0.268 224 D C 1.177 177.488 176.300 0.019 0.000 1.181 224 D CA -0.496 53.498 54.000 -0.011 0.000 1.085 224 D CB 0.659 41.495 40.800 0.060 0.000 1.186 224 D HN 0.115 nan 8.370 nan 0.000 0.621 225 T N -0.355 114.222 114.554 0.039 0.000 2.746 225 T HA -0.122 4.227 4.350 -0.003 0.000 0.267 225 T C 1.685 176.418 174.700 0.054 0.000 1.039 225 T CA 1.262 63.391 62.100 0.049 0.000 1.142 225 T CB -0.370 68.521 68.868 0.039 0.000 0.866 225 T HN 0.323 nan 8.240 nan 0.000 0.444 226 L N 1.590 122.828 121.223 0.025 0.000 2.012 226 L HA -0.009 4.330 4.340 -0.003 0.000 0.210 226 L C 2.590 179.465 176.870 0.008 0.000 1.073 226 L CA 2.044 56.860 54.840 -0.039 0.000 0.748 226 L CB -1.125 40.798 42.059 -0.227 0.000 0.891 226 L HN 0.225 nan 8.230 nan 0.000 0.431 227 A N -0.579 122.279 122.820 0.065 0.000 1.908 227 A HA -0.253 4.065 4.320 -0.003 0.000 0.218 227 A C 2.323 180.083 177.584 0.294 0.000 1.181 227 A CA 2.122 54.247 52.037 0.148 0.000 0.627 227 A CB -0.542 18.474 19.000 0.027 0.000 0.818 227 A HN 0.548 nan 8.150 nan 0.000 0.445 228 K N -0.508 120.047 120.400 0.258 0.000 2.057 228 K HA -0.015 4.303 4.320 -0.003 0.000 0.207 228 K C 1.801 178.593 176.600 0.320 0.000 1.049 228 K CA 1.402 57.917 56.287 0.381 0.000 0.931 228 K CB -0.357 32.304 32.500 0.269 0.000 0.714 228 K HN 0.516 nan 8.250 nan 0.000 0.440 229 I N 1.222 121.917 120.570 0.208 0.000 2.163 229 I HA -0.320 3.848 4.170 -0.003 0.000 0.243 229 I C 2.176 178.412 176.117 0.199 0.000 1.085 229 I CA 1.346 62.747 61.300 0.168 0.000 1.347 229 I CB -0.232 37.827 38.000 0.097 0.000 1.044 229 I HN 0.134 nan 8.210 nan 0.000 0.408 230 L N -1.163 120.184 121.223 0.207 0.000 2.046 230 L HA -0.226 4.113 4.340 -0.003 0.000 0.208 230 L C 2.419 179.397 176.870 0.179 0.000 1.077 230 L CA 1.286 56.250 54.840 0.206 0.000 0.747 230 L CB -0.640 41.528 42.059 0.182 0.000 0.896 230 L HN 0.359 nan 8.230 nan 0.000 0.432 231 W N 0.812 122.118 121.300 0.009 0.000 2.363 231 W HA -0.097 4.561 4.660 -0.003 0.000 0.296 231 W C 2.447 178.952 176.519 -0.024 0.000 1.212 231 W CA 1.381 58.664 57.345 -0.103 0.000 1.260 231 W CB -1.023 28.425 29.460 -0.020 0.000 1.131 231 W HN 0.122 nan 8.180 nan 0.000 0.530 232 G N -1.468 107.502 108.800 0.284 0.000 2.421 232 G HA2 -0.362 3.597 3.960 -0.003 0.000 0.216 232 G HA3 -0.362 3.597 3.960 -0.003 0.000 0.216 232 G C 1.405 176.346 174.900 0.068 0.000 1.171 232 G CA 1.160 46.377 45.100 0.195 0.000 0.775 232 G HN 0.312 nan 8.290 nan 0.000 0.543 233 Y N 2.035 122.307 120.300 -0.047 0.000 2.242 233 Y HA 0.008 4.557 4.550 -0.002 0.000 0.291 233 Y C 2.768 178.506 175.900 -0.271 0.000 1.137 233 Y CA 1.327 59.367 58.100 -0.102 0.000 1.181 233 Y CB -0.438 38.029 38.460 0.012 0.000 0.989 233 Y HN 0.137 nan 8.280 nan 0.000 0.527 234 G N -0.615 107.920 108.800 -0.442 0.000 2.440 234 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.218 234 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.218 234 G C 1.452 175.884 174.900 -0.780 0.000 1.154 234 G CA 1.066 45.528 45.100 -1.063 0.000 0.767 234 G HN 0.404 nan 8.290 nan 0.000 0.552 235 F N 0.123 119.760 119.950 -0.521 0.000 2.186 235 F HA 0.101 4.626 4.527 -0.003 0.000 0.299 235 F C 2.410 177.615 175.800 -0.993 0.000 1.090 235 F CA 0.557 58.150 58.000 -0.679 0.000 1.307 235 F CB -0.667 37.933 39.000 -0.666 0.000 1.019 235 F HN 0.102 nan 8.300 nan 0.000 0.489 236 L N 0.126 121.003 121.223 -0.576 0.000 1.990 236 L HA -0.253 4.085 4.340 -0.003 0.000 0.213 236 L C 2.425 178.773 176.870 -0.870 0.000 1.072 236 L CA 1.882 56.307 54.840 -0.691 0.000 0.755 236 L CB -0.778 40.873 42.059 -0.682 0.000 0.889 236 L HN 0.080 nan 8.230 nan 0.000 0.432 237 Q N -0.805 118.547 119.800 -0.746 0.000 2.124 237 Q HA -0.191 4.147 4.340 -0.003 0.000 0.202 237 Q C 2.275 178.197 176.000 -0.130 0.000 0.977 237 Q CA 1.682 57.222 55.803 -0.438 0.000 0.850 237 Q CB -0.748 27.793 28.738 -0.329 0.000 0.901 237 Q HN 0.510 nan 8.270 nan 0.000 0.429 238 L N 0.284 121.405 121.223 -0.168 0.000 2.012 238 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 238 L C 2.052 179.006 176.870 0.140 0.000 1.073 238 L CA 1.721 56.561 54.840 -0.000 0.000 0.748 238 L CB -0.735 41.274 42.059 -0.084 0.000 0.891 238 L HN -0.008 nan 8.230 nan 0.000 0.431 239 F N -0.762 119.226 119.950 0.063 0.000 2.126 239 F HA -0.210 4.316 4.527 -0.003 0.000 0.299 239 F C 2.394 178.364 175.800 0.283 0.000 1.096 239 F CA 0.849 58.919 58.000 0.117 0.000 1.255 239 F CB -1.542 37.499 39.000 0.068 0.000 0.997 239 F HN 0.058 nan 8.300 nan 0.000 0.479 240 F N 0.174 120.255 119.950 0.219 0.000 2.102 240 F HA -0.167 4.359 4.527 -0.003 0.000 0.298 240 F C 2.432 178.352 175.800 0.200 0.000 1.105 240 F CA 0.827 58.922 58.000 0.159 0.000 1.239 240 F CB -1.558 37.498 39.000 0.094 0.000 0.991 240 F HN -0.045 nan 8.300 nan 0.000 0.474 241 L N -0.967 120.520 121.223 0.440 0.000 2.156 241 L HA -0.178 4.161 4.340 -0.003 0.000 0.208 241 L C 2.439 179.582 176.870 0.454 0.000 1.095 241 L CA 0.583 55.699 54.840 0.460 0.000 0.770 241 L CB -0.619 41.754 42.059 0.522 0.000 0.914 241 L HN 0.106 nan 8.230 nan 0.000 0.439 242 L N -0.573 120.874 121.223 0.372 0.000 2.017 242 L HA -0.213 4.126 4.340 -0.003 0.000 0.208 242 L C 2.911 179.955 176.870 0.291 0.000 1.073 242 L CA 1.068 56.085 54.840 0.296 0.000 0.745 242 L CB -0.550 41.660 42.059 0.252 0.000 0.894 242 L HN 0.271 nan 8.230 nan 0.000 0.432 243 R N 0.847 121.507 120.500 0.267 0.000 2.096 243 R HA -0.145 4.193 4.340 -0.003 0.000 0.235 243 R C 2.033 178.463 176.300 0.216 0.000 1.127 243 R CA 1.517 57.735 56.100 0.197 0.000 0.968 243 R CB -0.425 29.962 30.300 0.144 0.000 0.861 243 R HN 0.380 nan 8.270 nan 0.000 0.440 244 L N 0.027 121.415 121.223 0.274 0.000 2.552 244 L HA -0.044 4.294 4.340 -0.003 0.000 0.227 244 L C 2.050 179.175 176.870 0.425 0.000 1.146 244 L CA 0.013 55.043 54.840 0.317 0.000 0.858 244 L CB -0.356 41.905 42.059 0.336 0.000 0.969 244 L HN 0.077 nan 8.230 nan 0.000 0.451 245 F N 2.086 122.190 119.950 0.256 0.000 2.095 245 F HA -0.129 4.397 4.527 -0.002 0.000 0.298 245 F C -0.450 175.457 175.800 0.177 0.000 1.104 245 F CA 1.545 59.672 58.000 0.211 0.000 1.232 245 F CB -1.150 37.913 39.000 0.105 0.000 0.987 245 F HN 0.078 nan 8.300 nan 0.000 0.475 246 P HA -0.219 nan 4.420 nan 0.000 0.216 246 P C 1.170 178.521 177.300 0.085 0.000 1.150 246 P CA 1.950 65.121 63.100 0.119 0.000 0.837 246 P CB -0.442 31.355 31.700 0.161 0.000 0.786 247 W N 0.422 121.708 121.300 -0.023 0.000 2.381 247 W HA -0.116 4.542 4.660 -0.003 0.000 0.301 247 W C 1.911 178.392 176.519 -0.064 0.000 1.205 247 W CA 1.161 58.490 57.345 -0.027 0.000 1.285 247 W CB -0.830 28.634 29.460 0.006 0.000 1.133 247 W HN -0.217 nan 8.180 nan 0.000 0.521 248 I N 0.973 121.498 120.570 -0.075 0.000 2.208 248 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 248 I C 1.843 177.707 176.117 -0.422 0.000 1.097 248 I CA 1.776 62.873 61.300 -0.340 0.000 1.363 248 I CB -0.778 37.165 38.000 -0.095 0.000 1.051 248 I HN 0.026 nan 8.210 nan 0.000 0.413 249 V N -2.364 117.287 119.914 -0.438 0.000 3.170 249 V HA 0.149 4.268 4.120 -0.003 0.000 0.354 249 V C 1.629 177.591 176.094 -0.220 0.000 1.350 249 V CA -0.033 62.057 62.300 -0.350 0.000 1.244 249 V CB -0.255 31.308 31.823 -0.432 0.000 1.222 249 V HN 0.385 nan 8.190 nan 0.000 0.478 250 E N 1.438 121.502 120.200 -0.227 0.000 2.114 250 E HA -0.261 4.087 4.350 -0.003 0.000 0.199 250 E C 1.358 177.888 176.600 -0.117 0.000 1.008 250 E CA 1.656 57.968 56.400 -0.147 0.000 0.810 250 E CB 0.148 29.741 29.700 -0.179 0.000 0.739 250 E HN 0.560 nan 8.360 nan 0.000 0.456 251 K N -0.104 120.211 120.400 -0.142 0.000 2.387 251 K HA 0.212 4.530 4.320 -0.003 0.000 0.198 251 K C 0.258 176.810 176.600 -0.081 0.000 1.022 251 K CA 0.693 56.918 56.287 -0.102 0.000 1.128 251 K CB 1.065 33.497 32.500 -0.114 0.000 0.853 251 K HN 0.292 nan 8.250 nan 0.000 0.523 252 G N 0.781 109.529 108.800 -0.086 0.000 2.428 252 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.681 252 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.681 252 G C -1.045 173.818 174.900 -0.061 0.000 1.340 252 G CA -1.124 43.941 45.100 -0.059 0.000 0.915 252 G HN 0.051 nan 8.290 nan 0.000 0.645 253 L N 1.436 122.638 121.223 -0.034 0.000 2.416 253 L HA 0.468 4.807 4.340 -0.003 0.000 0.272 253 L C 0.688 177.564 176.870 0.009 0.000 1.161 253 L CA -0.238 54.594 54.840 -0.013 0.000 0.845 253 L CB 0.711 42.770 42.059 0.001 0.000 1.119 253 L HN 0.936 nan 8.230 nan 0.000 0.464 254 N N 1.331 120.047 118.700 0.028 0.000 2.732 254 N HA 0.208 4.947 4.740 -0.003 0.000 0.259 254 N C 0.110 175.677 175.510 0.094 0.000 1.402 254 N CA -0.869 52.214 53.050 0.055 0.000 0.829 254 N CB 0.855 39.362 38.487 0.034 0.000 1.495 254 N HN 0.381 nan 8.380 nan 0.000 0.511 255 I N 0.375 121.017 120.570 0.119 0.000 2.530 255 I HA 0.061 4.229 4.170 -0.003 0.000 0.257 255 I C 1.900 178.152 176.117 0.224 0.000 1.179 255 I CA 1.610 63.015 61.300 0.176 0.000 1.440 255 I CB -0.658 37.368 38.000 0.044 0.000 1.087 255 I HN 0.862 nan 8.210 nan 0.000 0.440 256 G N 0.251 109.149 108.800 0.164 0.000 2.479 256 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.220 256 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.220 256 G C 1.588 176.633 174.900 0.241 0.000 1.115 256 G CA 0.689 45.900 45.100 0.186 0.000 0.757 256 G HN 0.476 nan 8.290 nan 0.000 0.560 257 L N -1.321 120.035 121.223 0.222 0.000 2.450 257 L HA -0.021 4.318 4.340 -0.003 0.000 0.224 257 L C 2.366 179.395 176.870 0.265 0.000 1.149 257 L CA 0.209 55.220 54.840 0.284 0.000 0.816 257 L CB -0.300 41.868 42.059 0.183 0.000 0.932 257 L HN 0.316 nan 8.230 nan 0.000 0.449 258 W N -0.029 121.375 121.300 0.174 0.000 2.424 258 W HA -0.199 4.459 4.660 -0.003 0.000 0.264 258 W C 2.543 179.174 176.519 0.187 0.000 1.229 258 W CA 0.870 58.308 57.345 0.155 0.000 1.208 258 W CB -0.258 29.257 29.460 0.092 0.000 1.127 258 W HN 0.159 nan 8.180 nan 0.000 0.588 259 A N -0.379 122.661 122.820 0.367 0.000 1.986 259 A HA -0.243 4.076 4.320 -0.003 0.000 0.220 259 A C 1.595 179.269 177.584 0.149 0.000 1.171 259 A CA 1.497 53.674 52.037 0.233 0.000 0.640 259 A CB -1.181 17.897 19.000 0.130 0.000 0.811 259 A HN 0.334 nan 8.150 nan 0.000 0.451 260 F N 0.853 120.904 119.950 0.168 0.000 2.502 260 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 260 F C 2.734 178.584 175.800 0.083 0.000 1.111 260 F CA 1.245 59.316 58.000 0.118 0.000 1.445 260 F CB -0.100 38.945 39.000 0.075 0.000 1.081 260 F HN 0.366 nan 8.300 nan 0.000 0.558 261 S N -0.228 115.639 115.700 0.279 0.000 2.453 261 S HA -0.071 4.398 4.470 -0.003 0.000 0.231 261 S C 2.220 176.931 174.600 0.185 0.000 1.005 261 S CA 0.612 58.941 58.200 0.215 0.000 0.949 261 S CB -0.590 62.827 63.200 0.362 0.000 0.774 261 S HN 0.227 nan 8.310 nan 0.000 0.510 262 A N 2.031 124.962 122.820 0.186 0.000 1.873 262 A HA 0.249 4.568 4.320 -0.003 0.000 0.215 262 A C 2.396 180.042 177.584 0.103 0.000 1.186 262 A CA 1.469 53.590 52.037 0.140 0.000 0.616 262 A CB -1.728 17.352 19.000 0.133 0.000 0.823 262 A HN 0.636 nan 8.150 nan 0.000 0.442 263 G N -0.307 108.556 108.800 0.106 0.000 2.402 263 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.216 263 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.216 263 G C 1.569 176.445 174.900 -0.040 0.000 1.162 263 G CA 0.978 46.133 45.100 0.091 0.000 0.777 263 G HN 0.412 nan 8.290 nan 0.000 0.539 264 L N 0.718 121.940 121.223 -0.002 0.000 2.017 264 L HA -0.062 4.276 4.340 -0.003 0.000 0.208 264 L C 3.396 180.195 176.870 -0.119 0.000 1.073 264 L CA 1.183 55.967 54.840 -0.092 0.000 0.745 264 L CB -0.409 41.612 42.059 -0.064 0.000 0.894 264 L HN 0.290 nan 8.230 nan 0.000 0.432 265 A N -0.044 122.758 122.820 -0.030 0.000 1.969 265 A HA -0.184 4.135 4.320 -0.003 0.000 0.218 265 A C 2.480 180.064 177.584 -0.000 0.000 1.169 265 A CA 1.849 53.881 52.037 -0.008 0.000 0.635 265 A CB -0.602 18.436 19.000 0.062 0.000 0.810 265 A HN 0.530 nan 8.150 nan 0.000 0.445 266 S N -1.024 114.681 115.700 0.009 0.000 2.461 266 S HA -0.061 4.408 4.470 -0.003 0.000 0.228 266 S C 1.946 176.560 174.600 0.023 0.000 1.005 266 S CA 1.188 59.424 58.200 0.060 0.000 0.942 266 S CB -0.473 62.793 63.200 0.110 0.000 0.776 266 S HN 0.550 nan 8.310 nan 0.000 0.514 267 M N 1.905 121.349 119.600 -0.259 0.000 2.099 267 M HA 0.008 4.487 4.480 -0.003 0.000 0.262 267 M C 2.370 178.619 176.300 -0.084 0.000 1.067 267 M CA 1.710 56.696 55.300 -0.523 0.000 1.124 267 M CB -0.547 31.496 32.600 -0.929 0.000 1.353 267 M HN 0.459 nan 8.290 nan 0.000 0.410 268 A N 0.471 123.236 122.820 -0.092 0.000 1.883 268 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 268 A C 1.850 179.566 177.584 0.220 0.000 1.186 268 A CA 2.291 54.325 52.037 -0.004 0.000 0.624 268 A CB -1.205 17.611 19.000 -0.306 0.000 0.822 268 A HN 0.653 nan 8.150 nan 0.000 0.444 269 N N 0.387 119.187 118.700 0.166 0.000 2.084 269 N HA -0.158 4.581 4.740 -0.003 0.000 0.190 269 N C 2.018 177.654 175.510 0.210 0.000 1.030 269 N CA 2.354 55.534 53.050 0.217 0.000 0.849 269 N CB -0.339 38.266 38.487 0.196 0.000 1.012 269 N HN 0.521 nan 8.380 nan 0.000 0.423 270 S N -0.391 115.464 115.700 0.258 0.000 2.402 270 S HA 0.001 4.469 4.470 -0.003 0.000 0.229 270 S C 2.136 176.967 174.600 0.384 0.000 1.021 270 S CA 1.021 59.409 58.200 0.312 0.000 0.974 270 S CB -0.692 62.788 63.200 0.465 0.000 0.800 270 S HN 0.410 nan 8.310 nan 0.000 0.484 271 A N 2.394 125.520 122.820 0.510 0.000 1.940 271 A HA -0.097 4.221 4.320 -0.003 0.000 0.219 271 A C 2.581 180.348 177.584 0.304 0.000 1.176 271 A CA 2.352 54.722 52.037 0.556 0.000 0.631 271 A CB -1.844 17.483 19.000 0.546 0.000 0.814 271 A HN 0.825 nan 8.150 nan 0.000 0.446 272 T N -2.299 112.337 114.554 0.137 0.000 2.833 272 T HA 0.052 4.401 4.350 -0.003 0.000 0.269 272 T C 1.869 176.348 174.700 -0.369 0.000 1.054 272 T CA 1.738 63.764 62.100 -0.124 0.000 1.135 272 T CB -0.502 68.268 68.868 -0.162 0.000 0.869 272 T HN 0.567 nan 8.240 nan 0.000 0.466 273 A N 0.577 123.272 122.820 -0.208 0.000 1.897 273 A HA 0.239 4.557 4.320 -0.003 0.000 0.215 273 A C 2.001 179.503 177.584 -0.136 0.000 1.181 273 A CA 0.871 52.756 52.037 -0.254 0.000 0.620 273 A CB -1.032 17.835 19.000 -0.223 0.000 0.821 273 A HN 0.463 nan 8.150 nan 0.000 0.443 274 F N -1.561 118.268 119.950 -0.202 0.000 2.095 274 F HA -0.178 4.348 4.527 -0.002 0.000 0.298 274 F C 2.228 178.029 175.800 0.002 0.000 1.104 274 F CA 1.866 59.751 58.000 -0.192 0.000 1.232 274 F CB -0.851 37.890 39.000 -0.432 0.000 0.987 274 F HN 0.403 nan 8.300 nan 0.000 0.475 275 Y N 0.134 120.547 120.300 0.188 0.000 2.097 275 Y HA -0.314 4.236 4.550 -0.001 0.000 0.282 275 Y C 2.762 178.781 175.900 0.198 0.000 1.152 275 Y CA 2.099 60.313 58.100 0.191 0.000 1.136 275 Y CB -0.657 37.916 38.460 0.187 0.000 0.975 275 Y HN 0.028 nan 8.280 nan 0.000 0.498 276 H N -1.130 118.024 119.070 0.141 0.000 2.387 276 H HA -0.091 4.463 4.556 -0.003 0.000 0.299 276 H C 2.274 177.552 175.328 -0.084 0.000 1.099 276 H CA 1.143 57.202 56.048 0.019 0.000 1.315 276 H CB -1.002 28.760 29.762 -0.000 0.000 1.380 276 H HN 0.444 nan 8.280 nan 0.000 0.513 277 G N -0.324 108.489 108.800 0.022 0.000 2.920 277 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.208 277 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.208 277 G C 0.326 175.170 174.900 -0.093 0.000 1.159 277 G CA 0.407 45.459 45.100 -0.079 0.000 0.784 277 G HN 0.427 nan 8.290 nan 0.000 0.535 278 N N -0.998 117.636 118.700 -0.109 0.000 2.725 278 N HA -0.185 4.553 4.740 -0.003 0.000 0.251 278 N C -0.709 174.769 175.510 -0.054 0.000 1.031 278 N CA 0.635 53.608 53.050 -0.128 0.000 0.720 278 N CB -1.296 37.121 38.487 -0.118 0.000 0.930 278 N HN 0.104 nan 8.380 nan 0.000 0.543 279 V N 1.907 121.822 119.914 0.001 0.000 2.444 279 V HA 0.411 4.529 4.120 -0.003 0.000 0.294 279 V C 1.101 177.345 176.094 0.250 0.000 1.022 279 V CA -0.715 61.644 62.300 0.098 0.000 0.850 279 V CB 1.542 33.388 31.823 0.039 0.000 0.992 279 V HN 0.353 nan 8.190 nan 0.000 0.426 280 L N 4.578 125.934 121.223 0.222 0.000 3.762 280 L HA -0.287 4.052 4.340 -0.003 0.000 0.460 280 L C 1.841 178.888 176.870 0.294 0.000 1.255 280 L CA 0.370 55.371 54.840 0.269 0.000 0.783 280 L CB -1.068 41.227 42.059 0.393 0.000 1.600 280 L HN 0.786 nan 8.230 nan 0.000 0.862 281 Q N 0.246 120.161 119.800 0.193 0.000 2.135 281 Q HA -0.181 4.157 4.340 -0.003 0.000 0.204 281 Q C 2.147 178.346 176.000 0.332 0.000 0.981 281 Q CA 1.819 57.765 55.803 0.238 0.000 0.856 281 Q CB -0.035 28.700 28.738 -0.005 0.000 0.902 281 Q HN 0.840 nan 8.270 nan 0.000 0.425 282 G N 0.321 109.256 108.800 0.224 0.000 2.421 282 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.216 282 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.216 282 G C 1.525 176.549 174.900 0.207 0.000 1.171 282 G CA 0.816 46.032 45.100 0.193 0.000 0.775 282 G HN 0.211 nan 8.290 nan 0.000 0.543 283 V N 1.939 121.961 119.914 0.180 0.000 2.332 283 V HA -0.223 3.896 4.120 -0.003 0.000 0.248 283 V C 3.290 179.566 176.094 0.303 0.000 1.055 283 V CA 2.402 64.782 62.300 0.134 0.000 1.038 283 V CB -0.569 31.267 31.823 0.021 0.000 0.651 283 V HN 0.631 nan 8.190 nan 0.000 0.450 284 S N 0.112 116.084 115.700 0.452 0.000 2.368 284 S HA -0.146 4.322 4.470 -0.003 0.000 0.224 284 S C 1.974 176.799 174.600 0.376 0.000 1.029 284 S CA 1.595 60.128 58.200 0.555 0.000 0.988 284 S CB -0.641 62.943 63.200 0.641 0.000 0.838 284 S HN 0.527 nan 8.310 nan 0.000 0.462 285 I N 0.780 121.536 120.570 0.310 0.000 2.163 285 I HA -0.114 4.055 4.170 -0.003 0.000 0.243 285 I C 2.407 178.649 176.117 0.208 0.000 1.085 285 I CA 1.841 63.255 61.300 0.190 0.000 1.347 285 I CB -0.516 37.580 38.000 0.159 0.000 1.044 285 I HN 0.334 nan 8.210 nan 0.000 0.408 286 F N 2.002 122.019 119.950 0.111 0.000 2.095 286 F HA -0.273 4.252 4.527 -0.002 0.000 0.298 286 F C 2.456 178.322 175.800 0.109 0.000 1.104 286 F CA 1.623 59.669 58.000 0.077 0.000 1.232 286 F CB -0.457 38.540 39.000 -0.006 0.000 0.987 286 F HN -0.000 nan 8.300 nan 0.000 0.475 287 A N -0.018 122.825 122.820 0.038 0.000 1.902 287 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 287 A C 2.194 179.725 177.584 -0.089 0.000 1.181 287 A CA 1.616 53.600 52.037 -0.088 0.000 0.623 287 A CB -1.662 17.411 19.000 0.121 0.000 0.818 287 A HN 0.566 nan 8.150 nan 0.000 0.443 288 F N 0.436 120.329 119.950 -0.096 0.000 2.102 288 F HA -0.139 4.385 4.527 -0.004 0.000 0.298 288 F C 2.293 177.991 175.800 -0.169 0.000 1.105 288 F CA 1.932 59.848 58.000 -0.140 0.000 1.239 288 F CB -0.149 38.755 39.000 -0.160 0.000 0.991 288 F HN 0.037 nan 8.300 nan 0.000 0.474 289 V N -0.050 119.852 119.914 -0.020 0.000 2.307 289 V HA -0.290 3.829 4.120 -0.003 0.000 0.245 289 V C 2.167 178.138 176.094 -0.205 0.000 1.045 289 V CA 2.021 64.272 62.300 -0.082 0.000 1.024 289 V CB -0.996 30.824 31.823 -0.006 0.000 0.651 289 V HN 0.448 nan 8.190 nan 0.000 0.449 290 F N 1.313 120.967 119.950 -0.493 0.000 2.065 290 F HA -0.253 4.273 4.527 -0.002 0.000 0.298 290 F C 2.625 178.189 175.800 -0.393 0.000 1.112 290 F CA 2.195 59.875 58.000 -0.534 0.000 1.212 290 F CB -0.404 38.023 39.000 -0.957 0.000 0.975 290 F HN 0.077 nan 8.300 nan 0.000 0.476 291 S N 0.623 116.154 115.700 -0.282 0.000 2.359 291 S HA -0.227 4.242 4.470 -0.003 0.000 0.224 291 S C 1.831 176.210 174.600 -0.368 0.000 1.035 291 S CA 1.450 59.452 58.200 -0.331 0.000 1.018 291 S CB -0.585 62.436 63.200 -0.298 0.000 0.876 291 S HN 0.502 nan 8.310 nan 0.000 0.448 292 N N 0.909 119.386 118.700 -0.372 0.000 2.120 292 N HA -0.069 4.669 4.740 -0.003 0.000 0.188 292 N C 1.805 177.180 175.510 -0.226 0.000 1.024 292 N CA 1.149 54.051 53.050 -0.248 0.000 0.852 292 N CB -0.377 38.001 38.487 -0.182 0.000 1.003 292 N HN 0.196 nan 8.380 nan 0.000 0.424 293 V N 1.949 121.694 119.914 -0.281 0.000 2.295 293 V HA -0.233 3.886 4.120 -0.003 0.000 0.246 293 V C 2.503 178.380 176.094 -0.361 0.000 1.049 293 V CA 1.291 63.422 62.300 -0.282 0.000 1.024 293 V CB -0.353 31.297 31.823 -0.289 0.000 0.648 293 V HN 0.249 nan 8.190 nan 0.000 0.447 294 M N -0.664 118.623 119.600 -0.523 0.000 2.065 294 M HA -0.137 4.342 4.480 -0.003 0.000 0.259 294 M C 2.173 178.223 176.300 -0.416 0.000 1.069 294 M CA 1.897 56.867 55.300 -0.549 0.000 1.110 294 M CB -1.122 31.054 32.600 -0.707 0.000 1.328 294 M HN 0.260 nan 8.290 nan 0.000 0.405 295 I N -0.614 119.748 120.570 -0.346 0.000 2.286 295 I HA -0.189 3.980 4.170 -0.003 0.000 0.248 295 I C 2.473 178.439 176.117 -0.252 0.000 1.115 295 I CA 1.165 62.282 61.300 -0.305 0.000 1.392 295 I CB -0.953 36.951 38.000 -0.160 0.000 1.065 295 I HN 0.345 nan 8.210 nan 0.000 0.418 296 G N 1.311 109.994 108.800 -0.195 0.000 2.446 296 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.217 296 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.217 296 G C 1.699 176.502 174.900 -0.162 0.000 1.168 296 G CA 0.599 45.615 45.100 -0.140 0.000 0.771 296 G HN 0.276 nan 8.290 nan 0.000 0.551 297 L N -0.128 120.963 121.223 -0.220 0.000 2.046 297 L HA -0.003 4.335 4.340 -0.003 0.000 0.208 297 L C 2.923 179.651 176.870 -0.236 0.000 1.077 297 L CA 0.465 55.177 54.840 -0.213 0.000 0.747 297 L CB -0.424 41.488 42.059 -0.246 0.000 0.896 297 L HN 0.183 nan 8.230 nan 0.000 0.432 298 L N -0.915 120.081 121.223 -0.377 0.000 2.042 298 L HA -0.225 4.114 4.340 -0.003 0.000 0.210 298 L C 2.549 179.276 176.870 -0.237 0.000 1.076 298 L CA 0.995 55.504 54.840 -0.552 0.000 0.749 298 L CB -0.566 40.728 42.059 -1.276 0.000 0.893 298 L HN 0.071 nan 8.230 nan 0.000 0.432 299 V N 0.042 119.899 119.914 -0.096 0.000 2.295 299 V HA -0.292 3.827 4.120 -0.003 0.000 0.246 299 V C 2.381 178.515 176.094 0.067 0.000 1.049 299 V CA 1.670 64.052 62.300 0.136 0.000 1.024 299 V CB -0.353 31.530 31.823 0.101 0.000 0.648 299 V HN 0.346 nan 8.190 nan 0.000 0.447 300 L N -1.256 119.966 121.223 -0.003 0.000 2.046 300 L HA -0.213 4.126 4.340 -0.003 0.000 0.208 300 L C 2.523 179.420 176.870 0.045 0.000 1.077 300 L CA 1.696 56.539 54.840 0.006 0.000 0.747 300 L CB -0.449 41.590 42.059 -0.034 0.000 0.896 300 L HN 0.316 nan 8.230 nan 0.000 0.432 301 M N -1.077 118.533 119.600 0.016 0.000 2.229 301 M HA -0.158 4.320 4.480 -0.003 0.000 0.264 301 M C 2.150 178.550 176.300 0.166 0.000 1.063 301 M CA 1.628 56.962 55.300 0.057 0.000 1.114 301 M CB -0.409 32.185 32.600 -0.009 0.000 1.387 301 M HN 0.234 nan 8.290 nan 0.000 0.420 302 T N 0.724 115.383 114.554 0.175 0.000 2.851 302 T HA 0.016 4.365 4.350 -0.003 0.000 0.262 302 T C 1.733 176.463 174.700 0.051 0.000 1.043 302 T CA 0.970 63.187 62.100 0.196 0.000 1.140 302 T CB -0.172 68.874 68.868 0.297 0.000 0.872 302 T HN 0.293 nan 8.240 nan 0.000 0.446 303 I N 0.225 120.819 120.570 0.040 0.000 2.163 303 I HA -0.208 3.960 4.170 -0.003 0.000 0.243 303 I C 2.261 178.401 176.117 0.037 0.000 1.085 303 I CA 1.545 62.842 61.300 -0.006 0.000 1.347 303 I CB -0.408 37.597 38.000 0.008 0.000 1.044 303 I HN 0.221 nan 8.210 nan 0.000 0.408 304 Y N 2.131 122.424 120.300 -0.012 0.000 2.114 304 Y HA -0.309 4.238 4.550 -0.004 0.000 0.282 304 Y C 2.543 178.453 175.900 0.016 0.000 1.165 304 Y CA 1.751 59.851 58.100 0.000 0.000 1.148 304 Y CB -0.101 38.362 38.460 0.004 0.000 0.972 304 Y HN -0.047 nan 8.280 nan 0.000 0.504 305 K N 0.193 120.674 120.400 0.135 0.000 2.097 305 K HA -0.155 4.163 4.320 -0.003 0.000 0.206 305 K C 2.207 178.815 176.600 0.013 0.000 1.049 305 K CA 1.476 57.814 56.287 0.085 0.000 0.933 305 K CB -0.679 31.956 32.500 0.224 0.000 0.717 305 K HN 0.425 nan 8.250 nan 0.000 0.442 306 L N 0.579 121.782 121.223 -0.032 0.000 2.027 306 L HA -0.160 4.178 4.340 -0.003 0.000 0.206 306 L C 2.411 179.239 176.870 -0.071 0.000 1.074 306 L CA 1.275 56.067 54.840 -0.080 0.000 0.745 306 L CB -0.619 41.306 42.059 -0.224 0.000 0.898 306 L HN 0.143 nan 8.230 nan 0.000 0.433 307 T N -0.559 113.927 114.554 -0.113 0.000 2.822 307 T HA -0.185 4.163 4.350 -0.003 0.000 0.270 307 T C 1.620 176.225 174.700 -0.160 0.000 1.064 307 T CA 1.233 63.254 62.100 -0.132 0.000 1.131 307 T CB -0.036 68.734 68.868 -0.164 0.000 0.858 307 T HN 0.256 nan 8.240 nan 0.000 0.483 308 K N -0.165 120.112 120.400 -0.204 0.000 2.358 308 K HA 0.283 4.602 4.320 -0.003 0.000 0.197 308 K C 1.169 177.725 176.600 -0.074 0.000 1.025 308 K CA 0.361 56.536 56.287 -0.186 0.000 1.104 308 K CB 0.870 33.186 32.500 -0.306 0.000 0.855 308 K HN 0.339 nan 8.250 nan 0.000 0.531 309 G N 2.629 111.414 108.800 -0.025 0.000 2.198 309 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.257 309 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.257 309 G C -0.034 174.901 174.900 0.058 0.000 1.042 309 G CA 0.103 45.223 45.100 0.034 0.000 0.791 309 G HN 0.437 nan 8.290 nan 0.000 0.502 310 Q N -1.530 118.313 119.800 0.072 0.000 2.158 310 Q HA 0.533 4.871 4.340 -0.003 0.000 0.306 310 Q C 0.849 176.937 176.000 0.146 0.000 0.878 310 Q CA -0.520 55.333 55.803 0.083 0.000 1.136 310 Q CB 0.426 29.200 28.738 0.059 0.000 1.253 310 Q HN 0.524 nan 8.270 nan 0.000 0.441 311 F N -0.447 119.489 119.950 -0.023 0.000 2.534 311 F HA 0.343 4.869 4.527 -0.001 0.000 0.274 311 F C -0.055 175.708 175.800 -0.061 0.000 0.917 311 F CA -0.322 57.628 58.000 -0.084 0.000 1.145 311 F CB 0.646 39.479 39.000 -0.277 0.000 1.145 311 F HN -0.044 nan 8.300 nan 0.000 0.746 312 F N 2.458 122.470 119.950 0.104 0.000 2.410 312 F HA 0.310 4.836 4.527 -0.002 0.000 0.334 312 F C 0.448 176.146 175.800 -0.169 0.000 1.134 312 F CA -0.672 57.241 58.000 -0.145 0.000 1.227 312 F CB 0.227 39.190 39.000 -0.062 0.000 1.194 312 F HN -0.143 nan 8.300 nan 0.000 0.571 313 L N 0.000 121.185 121.223 -0.063 0.000 2.949 313 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 313 L CA 0.000 54.781 54.840 -0.099 0.000 0.813 313 L CB 0.000 41.964 42.059 -0.158 0.000 0.961 313 L HN 0.000 nan 8.230 nan 0.000 0.502