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 2gko_1_A DATA FIRST_RESID 1 DATA SEQUENCE AASQSTPWGI KAIYNNSNLT STSGGAGINI AVLDTGVNTN HPDLSNNVEQ DATA SEQUENCE cKDFTVGTNF TDNScTDRQG HGTHVAGSAL ANGGTGSGVY GVAPEADLWA DATA SEQUENCE YKVLGDDGSG YADDIAEAIR HAGDQATALN TKVVINMSLG SSGESSLITN DATA SEQUENCE AVDYAYDKGV LIIAAAGNSG PKPGSIGYPG ALVNAVAVAA LENTIQNGTY DATA SEQUENCE RVADFSSRGH KRTAGDYVIQ KGDVEISAPG AAVYSTWFDG GYATISGTSM DATA SEQUENCE ASPHAAGLAA KIWAQSPAAS NVDVRGELQT RASVNDILSG NSAGSGDDIA DATA SEQUENCE SGFGFAKVQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.072 0.000 1.274 1 A CA 0.000 52.101 52.037 0.107 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 A N 0.086 122.853 122.820 -0.088 0.000 2.351 2 A HA 0.577 4.898 4.320 0.002 0.000 0.257 2 A C 1.225 178.678 177.584 -0.218 0.000 1.087 2 A CA 0.512 52.268 52.037 -0.468 0.000 0.798 2 A CB -0.007 18.725 19.000 -0.447 0.000 1.033 2 A HN 2.081 nan 8.150 nan 0.000 0.488 3 S N 0.159 115.719 115.700 -0.233 0.000 2.548 3 S HA 0.173 4.644 4.470 0.002 0.000 0.215 3 S C 0.341 174.750 174.600 -0.319 0.000 0.976 3 S CA 0.029 58.098 58.200 -0.218 0.000 0.908 3 S CB -0.118 62.976 63.200 -0.176 0.000 0.781 3 S HN 0.712 nan 8.310 nan 0.000 0.519 4 Q N 0.104 119.655 119.800 -0.414 0.000 2.331 4 Q HA 0.530 4.871 4.340 0.002 0.000 0.272 4 Q C -0.375 175.572 176.000 -0.089 0.000 1.062 4 Q CA -0.527 55.092 55.803 -0.306 0.000 0.806 4 Q CB 2.242 30.669 28.738 -0.519 0.000 1.312 4 Q HN 0.113 nan 8.270 nan 0.000 0.431 5 S N 0.383 116.083 115.700 0.001 0.000 2.387 5 S HA 0.003 4.474 4.470 0.002 0.000 0.221 5 S C 0.728 175.438 174.600 0.184 0.000 1.041 5 S CA 0.891 59.178 58.200 0.144 0.000 0.959 5 S CB 0.374 63.664 63.200 0.151 0.000 0.843 5 S HN 0.791 nan 8.310 nan 0.000 0.488 6 T N 1.096 115.693 114.554 0.072 0.000 3.064 6 T HA 0.524 4.875 4.350 0.002 0.000 0.367 6 T C -3.205 171.526 174.700 0.052 0.000 1.202 6 T CA -2.192 59.935 62.100 0.045 0.000 1.133 6 T CB 1.464 70.306 68.868 -0.042 0.000 1.074 6 T HN -0.147 nan 8.240 nan 0.000 0.519 7 P HA -0.029 nan 4.420 nan 0.000 0.270 7 P C 1.455 178.814 177.300 0.098 0.000 1.221 7 P CA -0.605 62.552 63.100 0.096 0.000 0.788 7 P CB 0.464 32.240 31.700 0.128 0.000 0.904 8 W N 1.377 122.731 121.300 0.091 0.000 2.325 8 W HA -0.146 4.515 4.660 0.002 0.000 0.299 8 W C 1.291 177.861 176.519 0.084 0.000 1.215 8 W CA 1.615 59.011 57.345 0.085 0.000 1.244 8 W CB -1.992 27.514 29.460 0.076 0.000 1.140 8 W HN 0.387 nan 8.180 nan 0.000 0.523 9 G N 1.713 109.922 108.800 -0.985 0.000 2.421 9 G HA2 -0.155 3.806 3.960 0.002 0.000 0.217 9 G HA3 -0.155 3.806 3.960 0.002 0.000 0.217 9 G C 1.481 176.250 174.900 -0.219 0.000 1.143 9 G CA 1.097 45.559 45.100 -1.063 0.000 0.784 9 G HN 0.128 nan 8.290 nan 0.000 0.541 10 I N 1.115 121.696 120.570 0.018 0.000 2.202 10 I HA -0.075 4.096 4.170 0.002 0.000 0.242 10 I C 2.565 178.784 176.117 0.170 0.000 1.091 10 I CA 1.141 62.531 61.300 0.150 0.000 1.368 10 I CB -0.985 37.058 38.000 0.072 0.000 1.058 10 I HN 0.189 nan 8.210 nan 0.000 0.410 11 K N 0.865 121.335 120.400 0.117 0.000 2.063 11 K HA -0.142 4.179 4.320 0.002 0.000 0.208 11 K C 2.205 178.933 176.600 0.213 0.000 1.048 11 K CA 1.615 57.996 56.287 0.157 0.000 0.928 11 K CB -0.207 32.388 32.500 0.158 0.000 0.713 11 K HN 0.300 nan 8.250 nan 0.000 0.442 12 A N 1.593 124.537 122.820 0.208 0.000 1.877 12 A HA -0.156 4.165 4.320 0.002 0.000 0.216 12 A C 2.125 179.813 177.584 0.174 0.000 1.186 12 A CA 1.232 53.414 52.037 0.241 0.000 0.620 12 A CB -0.513 18.562 19.000 0.124 0.000 0.822 12 A HN 0.310 nan 8.150 nan 0.000 0.443 13 I N -2.259 118.429 120.570 0.197 0.000 2.546 13 I HA -0.177 3.994 4.170 0.002 0.000 0.255 13 I C 1.946 178.045 176.117 -0.030 0.000 1.163 13 I CA 1.090 62.444 61.300 0.089 0.000 1.457 13 I CB 0.008 38.150 38.000 0.237 0.000 1.092 13 I HN 0.458 nan 8.210 nan 0.000 0.434 14 Y N 0.695 120.996 120.300 0.002 0.000 2.519 14 Y HA -0.005 4.545 4.550 0.001 0.000 0.287 14 Y C 1.128 177.018 175.900 -0.018 0.000 1.128 14 Y CA 0.903 58.997 58.100 -0.010 0.000 1.282 14 Y CB -0.152 38.310 38.460 0.003 0.000 1.027 14 Y HN 0.256 nan 8.280 nan 0.000 0.551 15 N N 1.673 120.437 118.700 0.107 0.000 2.727 15 N HA -0.250 4.491 4.740 0.002 0.000 0.251 15 N C -1.274 174.297 175.510 0.101 0.000 1.040 15 N CA 0.147 53.243 53.050 0.077 0.000 0.712 15 N CB -0.919 37.562 38.487 -0.010 0.000 0.912 15 N HN 0.249 nan 8.380 nan 0.000 0.545 16 N N -0.353 118.427 118.700 0.133 0.000 2.572 16 N HA 0.217 4.958 4.740 0.002 0.000 0.287 16 N C -0.060 175.507 175.510 0.095 0.000 1.136 16 N CA -0.475 52.635 53.050 0.100 0.000 0.900 16 N CB 1.556 40.100 38.487 0.095 0.000 1.484 16 N HN 0.070 nan 8.380 nan 0.000 0.526 17 S N 2.315 118.065 115.700 0.084 0.000 2.481 17 S HA 0.015 4.486 4.470 0.002 0.000 0.231 17 S C 0.662 175.295 174.600 0.056 0.000 0.996 17 S CA 0.744 58.995 58.200 0.084 0.000 0.942 17 S CB -0.129 63.114 63.200 0.072 0.000 0.768 17 S HN 0.691 nan 8.310 nan 0.000 0.520 18 N N 0.336 119.057 118.700 0.034 0.000 2.235 18 N HA 0.282 5.023 4.740 0.002 0.000 0.231 18 N C -0.646 174.855 175.510 -0.014 0.000 1.177 18 N CA -0.203 52.854 53.050 0.011 0.000 0.874 18 N CB 0.432 38.924 38.487 0.008 0.000 1.097 18 N HN 0.151 nan 8.380 nan 0.000 0.518 19 L N 1.702 122.913 121.223 -0.021 0.000 2.601 19 L HA -0.011 4.330 4.340 0.002 0.000 0.277 19 L C 1.319 178.117 176.870 -0.120 0.000 1.219 19 L CA 0.984 55.774 54.840 -0.084 0.000 0.915 19 L CB 0.593 42.585 42.059 -0.111 0.000 1.160 19 L HN 0.265 nan 8.230 nan 0.000 0.494 20 T N -1.038 113.416 114.554 -0.166 0.000 2.971 20 T HA 0.311 4.662 4.350 0.002 0.000 0.252 20 T C 0.421 174.893 174.700 -0.379 0.000 1.022 20 T CA 0.316 62.310 62.100 -0.177 0.000 0.980 20 T CB -0.060 68.742 68.868 -0.111 0.000 1.044 20 T HN 0.690 nan 8.240 nan 0.000 0.501 21 S N 0.717 116.084 115.700 -0.556 0.000 2.588 21 S HA 0.659 5.130 4.470 0.002 0.000 0.269 21 S C -0.621 173.509 174.600 -0.784 0.000 1.157 21 S CA -0.501 57.031 58.200 -1.112 0.000 0.824 21 S CB 1.604 64.216 63.200 -0.981 0.000 1.126 21 S HN 0.558 nan 8.310 nan 0.000 0.464 22 T N -1.174 112.928 114.554 -0.754 0.000 2.905 22 T HA 0.942 5.293 4.350 0.002 0.000 0.283 22 T C -0.048 174.595 174.700 -0.096 0.000 1.031 22 T CA -0.227 61.610 62.100 -0.438 0.000 1.002 22 T CB 1.114 69.778 68.868 -0.340 0.000 1.200 22 T HN 1.954 nan 8.240 nan 0.000 0.560 23 S N -1.712 114.041 115.700 0.089 0.000 2.588 23 S HA 0.827 5.298 4.470 0.002 0.000 0.269 23 S C 0.024 174.716 174.600 0.153 0.000 1.157 23 S CA -0.211 58.059 58.200 0.117 0.000 0.824 23 S CB 1.047 64.301 63.200 0.088 0.000 1.126 23 S HN 2.554 nan 8.310 nan 0.000 0.464 24 G N -0.451 108.409 108.800 0.101 0.000 2.661 24 G HA2 0.427 4.388 3.960 0.002 0.000 0.685 24 G HA3 0.427 4.388 3.960 0.002 0.000 0.685 24 G C 0.754 175.693 174.900 0.066 0.000 1.298 24 G CA 0.590 45.737 45.100 0.079 0.000 0.855 24 G HN 2.673 nan 8.290 nan 0.000 0.560 25 G N -1.647 107.181 108.800 0.047 0.000 2.176 25 G HA2 0.314 4.275 3.960 0.002 0.000 0.232 25 G HA3 0.314 4.275 3.960 0.002 0.000 0.232 25 G C 1.086 175.986 174.900 -0.001 0.000 0.986 25 G CA 1.089 46.206 45.100 0.028 0.000 0.643 25 G HN 2.620 nan 8.290 nan 0.000 0.522 26 A N -0.006 122.817 122.820 0.005 0.000 2.567 26 A HA 0.587 4.908 4.320 0.002 0.000 0.240 26 A C 2.139 179.698 177.584 -0.040 0.000 1.053 26 A CA 2.253 54.284 52.037 -0.009 0.000 0.755 26 A CB -0.171 18.831 19.000 0.003 0.000 0.978 26 A HN 2.417 nan 8.150 nan 0.000 0.507 27 G N 1.277 110.045 108.800 -0.055 0.000 2.225 27 G HA2 -0.198 3.763 3.960 0.002 0.000 0.254 27 G HA3 -0.198 3.763 3.960 0.002 0.000 0.254 27 G C 0.145 174.943 174.900 -0.169 0.000 0.988 27 G CA 0.308 45.354 45.100 -0.091 0.000 0.625 27 G HN 0.786 nan 8.290 nan 0.000 0.527 28 I N 1.688 122.148 120.570 -0.183 0.000 2.385 28 I HA 0.343 4.514 4.170 0.002 0.000 0.294 28 I C -0.271 175.662 176.117 -0.307 0.000 0.988 28 I CA -1.095 60.033 61.300 -0.286 0.000 1.265 28 I CB 1.125 39.005 38.000 -0.198 0.000 1.388 28 I HN 0.064 nan 8.210 nan 0.000 0.480 29 N N 7.061 125.463 118.700 -0.497 0.000 2.419 29 N HA 0.450 5.191 4.740 0.002 0.000 0.277 29 N C -0.529 174.580 175.510 -0.669 0.000 1.006 29 N CA -0.382 52.215 53.050 -0.756 0.000 0.923 29 N CB 2.432 40.014 38.487 -1.507 0.000 1.140 29 N HN 0.435 nan 8.380 nan 0.000 0.488 30 I N 1.520 121.804 120.570 -0.476 0.000 2.307 30 I HA 0.261 4.432 4.170 0.002 0.000 0.289 30 I C 0.311 176.235 176.117 -0.321 0.000 1.021 30 I CA -0.775 60.338 61.300 -0.312 0.000 1.224 30 I CB 1.169 39.077 38.000 -0.154 0.000 1.376 30 I HN 0.393 nan 8.210 nan 0.000 0.470 31 A N 7.238 129.860 122.820 -0.329 0.000 2.316 31 A HA 0.509 4.830 4.320 0.002 0.000 0.311 31 A C -0.204 177.288 177.584 -0.153 0.000 1.339 31 A CA -0.373 51.494 52.037 -0.283 0.000 0.960 31 A CB 0.221 19.005 19.000 -0.359 0.000 1.152 31 A HN 0.494 nan 8.150 nan 0.000 0.547 32 V N 4.766 124.631 119.914 -0.082 0.000 2.353 32 V HA 0.151 4.272 4.120 0.002 0.000 0.264 32 V C -0.416 175.703 176.094 0.043 0.000 1.049 32 V CA -0.159 62.135 62.300 -0.010 0.000 0.896 32 V CB 0.498 32.328 31.823 0.012 0.000 1.025 32 V HN 0.678 nan 8.190 nan 0.000 0.475 33 L N 6.002 127.254 121.223 0.048 0.000 2.259 33 L HA 0.612 4.953 4.340 0.002 0.000 0.288 33 L C 0.164 177.082 176.870 0.079 0.000 1.051 33 L CA 0.861 55.756 54.840 0.091 0.000 0.824 33 L CB 0.406 42.504 42.059 0.064 0.000 1.206 33 L HN 0.688 nan 8.230 nan 0.000 0.429 34 D N -0.283 120.174 120.400 0.094 0.000 3.734 34 D HA 0.080 4.721 4.640 0.002 0.000 0.350 34 D C 0.576 176.909 176.300 0.056 0.000 1.511 34 D CA 0.413 54.458 54.000 0.074 0.000 0.956 34 D CB 1.309 42.154 40.800 0.075 0.000 1.470 34 D HN 0.315 nan 8.370 nan 0.000 0.598 35 T N -0.817 113.748 114.554 0.018 0.000 3.215 35 T HA 0.479 4.830 4.350 0.002 0.000 0.254 35 T C 1.030 175.704 174.700 -0.043 0.000 1.149 35 T CA 1.070 63.140 62.100 -0.050 0.000 1.042 35 T CB -0.244 68.527 68.868 -0.161 0.000 0.966 35 T HN 0.871 nan 8.240 nan 0.000 0.534 36 G N -0.108 108.702 108.800 0.015 0.000 2.498 36 G HA2 0.190 4.151 3.960 0.002 0.000 0.651 36 G HA3 0.190 4.151 3.960 0.002 0.000 0.651 36 G C -1.277 173.635 174.900 0.021 0.000 1.284 36 G CA -0.617 44.502 45.100 0.032 0.000 0.950 36 G HN 0.816 nan 8.290 nan 0.000 0.511 37 V N 0.227 120.160 119.914 0.033 0.000 2.888 37 V HA 0.553 4.674 4.120 0.002 0.000 0.309 37 V C -0.141 175.974 176.094 0.035 0.000 1.114 37 V CA -0.937 61.379 62.300 0.027 0.000 0.940 37 V CB 2.003 33.850 31.823 0.040 0.000 1.021 37 V HN 1.036 nan 8.190 nan 0.000 0.426 38 N N 2.458 121.182 118.700 0.041 0.000 2.400 38 N HA 0.040 4.781 4.740 0.002 0.000 0.267 38 N C 1.259 176.808 175.510 0.066 0.000 1.208 38 N CA 0.583 53.671 53.050 0.063 0.000 0.951 38 N CB 1.243 39.782 38.487 0.085 0.000 1.227 38 N HN 0.901 nan 8.380 nan 0.000 0.488 39 T N -0.190 114.397 114.554 0.054 0.000 3.113 39 T HA 0.035 4.386 4.350 0.002 0.000 0.263 39 T C 0.740 175.469 174.700 0.048 0.000 1.143 39 T CA 0.479 62.610 62.100 0.052 0.000 1.090 39 T CB -0.019 68.878 68.868 0.048 0.000 0.922 39 T HN 0.316 nan 8.240 nan 0.000 0.521 40 N N 0.868 119.593 118.700 0.042 0.000 2.270 40 N HA 0.023 4.764 4.740 0.002 0.000 0.198 40 N C 0.071 175.587 175.510 0.011 0.000 1.117 40 N CA -0.056 53.005 53.050 0.020 0.000 0.845 40 N CB -0.242 38.245 38.487 -0.001 0.000 0.980 40 N HN 0.544 nan 8.380 nan 0.000 0.486 41 H N 2.983 122.026 119.070 -0.044 0.000 2.964 41 H HA 0.038 4.595 4.556 0.001 0.000 0.328 41 H C -1.374 173.921 175.328 -0.056 0.000 1.030 41 H CA -0.827 55.175 56.048 -0.076 0.000 1.445 41 H CB 1.458 31.157 29.762 -0.104 0.000 1.449 41 H HN -0.018 nan 8.280 nan 0.000 0.581 42 P HA -0.118 nan 4.420 nan 0.000 0.219 42 P C 0.432 177.801 177.300 0.116 0.000 1.146 42 P CA 1.099 64.198 63.100 -0.001 0.000 0.808 42 P CB 0.431 32.090 31.700 -0.069 0.000 0.779 43 D N -1.560 119.035 120.400 0.326 0.000 2.339 43 D HA 0.130 4.771 4.640 0.002 0.000 0.217 43 D C 1.594 177.920 176.300 0.044 0.000 1.050 43 D CA 0.386 54.472 54.000 0.143 0.000 0.856 43 D CB 0.182 41.067 40.800 0.141 0.000 0.922 43 D HN 0.265 nan 8.370 nan 0.000 0.518 44 L N -0.895 120.376 121.223 0.079 0.000 2.766 44 L HA 0.112 4.453 4.340 0.002 0.000 0.241 44 L C 2.111 179.004 176.870 0.039 0.000 1.080 44 L CA 0.063 54.915 54.840 0.021 0.000 0.909 44 L CB 0.070 42.123 42.059 -0.009 0.000 1.277 44 L HN -0.156 nan 8.230 nan 0.000 0.510 45 S N 1.040 116.772 115.700 0.054 0.000 2.370 45 S HA -0.207 4.264 4.470 0.002 0.000 0.226 45 S C 1.631 176.252 174.600 0.036 0.000 1.033 45 S CA 2.143 60.368 58.200 0.043 0.000 1.011 45 S CB -0.149 63.071 63.200 0.034 0.000 0.852 45 S HN 0.405 nan 8.310 nan 0.000 0.457 46 N N 1.504 120.223 118.700 0.030 0.000 2.459 46 N HA 0.106 4.847 4.740 0.002 0.000 0.181 46 N C 0.986 176.517 175.510 0.034 0.000 1.046 46 N CA 0.620 53.688 53.050 0.029 0.000 0.904 46 N CB -0.155 38.346 38.487 0.023 0.000 0.964 46 N HN 0.372 nan 8.380 nan 0.000 0.444 47 N N -0.654 118.067 118.700 0.035 0.000 2.299 47 N HA 0.059 4.800 4.740 0.002 0.000 0.187 47 N C -0.627 174.922 175.510 0.065 0.000 1.099 47 N CA 0.052 53.127 53.050 0.042 0.000 0.867 47 N CB 0.547 39.051 38.487 0.028 0.000 0.974 47 N HN -0.055 nan 8.380 nan 0.000 0.477 48 V N 1.547 121.500 119.914 0.065 0.000 2.485 48 V HA -0.006 4.115 4.120 0.002 0.000 0.287 48 V C 1.399 177.553 176.094 0.099 0.000 1.022 48 V CA 0.552 62.904 62.300 0.086 0.000 1.067 48 V CB 1.322 33.186 31.823 0.068 0.000 0.967 48 V HN 0.250 nan 8.190 nan 0.000 0.479 49 E N 3.268 123.559 120.200 0.151 0.000 2.357 49 E HA 0.166 4.517 4.350 0.002 0.000 0.202 49 E C 0.400 177.023 176.600 0.039 0.000 0.855 49 E CA 0.019 56.501 56.400 0.135 0.000 1.048 49 E CB 0.633 30.493 29.700 0.267 0.000 1.037 49 E HN 0.800 nan 8.360 nan 0.000 0.499 50 Q N -0.127 119.691 119.800 0.030 0.000 2.377 50 Q HA 0.492 4.833 4.340 0.002 0.000 0.271 50 Q C -1.509 174.553 176.000 0.102 0.000 1.077 50 Q CA -0.668 55.098 55.803 -0.062 0.000 0.820 50 Q CB 2.840 31.359 28.738 -0.366 0.000 1.347 50 Q HN 0.192 nan 8.270 nan 0.000 0.444 51 c N 2.486 121.134 118.600 0.079 0.000 2.892 51 c HA 0.479 5.050 4.570 0.002 0.000 0.360 51 c C -1.598 172.510 174.090 0.031 0.000 1.054 51 c CA -0.359 56.030 56.329 0.100 0.000 1.326 51 c CB -0.106 42.443 42.510 0.065 0.000 1.806 51 c HN 0.784 nan 8.230 nan 0.000 0.490 52 K N 3.333 123.744 120.400 0.018 0.000 2.464 52 K HA 0.502 4.823 4.320 0.002 0.000 0.253 52 K C -1.674 174.837 176.600 -0.149 0.000 0.933 52 K CA -0.486 55.667 56.287 -0.223 0.000 0.801 52 K CB 2.115 34.155 32.500 -0.766 0.000 1.271 52 K HN 0.578 nan 8.250 nan 0.000 0.430 53 D N 2.295 122.578 120.400 -0.195 0.000 2.440 53 D HA 0.233 4.874 4.640 0.002 0.000 0.239 53 D C -0.471 175.726 176.300 -0.172 0.000 1.084 53 D CA -0.534 53.424 54.000 -0.070 0.000 0.843 53 D CB 0.527 41.310 40.800 -0.029 0.000 1.097 53 D HN 0.387 nan 8.370 nan 0.000 0.531 54 F N 1.228 121.186 119.950 0.012 0.000 2.732 54 F HA 0.053 4.580 4.527 0.001 0.000 0.303 54 F C 2.325 178.153 175.800 0.047 0.000 1.110 54 F CA 0.268 58.288 58.000 0.034 0.000 1.355 54 F CB 0.437 39.444 39.000 0.011 0.000 1.081 54 F HN 0.366 nan 8.300 nan 0.000 0.565 55 T N -3.398 111.253 114.554 0.162 0.000 3.040 55 T HA 0.256 4.607 4.350 0.002 0.000 0.250 55 T C 0.313 175.055 174.700 0.069 0.000 1.058 55 T CA 0.143 62.323 62.100 0.133 0.000 0.988 55 T CB -0.247 68.692 68.868 0.119 0.000 0.993 55 T HN -0.134 nan 8.240 nan 0.000 0.519 56 V N 1.588 121.515 119.914 0.022 0.000 2.444 56 V HA 0.726 4.847 4.120 0.002 0.000 0.294 56 V C 0.934 176.997 176.094 -0.051 0.000 1.022 56 V CA -0.099 62.191 62.300 -0.016 0.000 0.850 56 V CB 0.482 32.287 31.823 -0.029 0.000 0.992 56 V HN 0.873 nan 8.190 nan 0.000 0.426 57 G N 4.682 113.449 108.800 -0.054 0.000 2.804 57 G HA2 -0.107 3.854 3.960 0.002 0.000 0.230 57 G HA3 -0.107 3.854 3.960 0.002 0.000 0.230 57 G C -0.085 174.776 174.900 -0.065 0.000 1.386 57 G CA -0.202 44.851 45.100 -0.077 0.000 0.875 57 G HN 1.219 nan 8.290 nan 0.000 0.557 58 T N -1.681 112.824 114.554 -0.081 0.000 2.952 58 T HA 0.604 4.955 4.350 0.002 0.000 0.286 58 T C 1.324 175.917 174.700 -0.177 0.000 1.024 58 T CA -0.109 61.943 62.100 -0.079 0.000 1.029 58 T CB 1.814 70.653 68.868 -0.048 0.000 1.094 58 T HN 0.573 nan 8.240 nan 0.000 0.515 59 N N -0.092 118.464 118.700 -0.239 0.000 2.251 59 N HA 0.142 4.883 4.740 0.002 0.000 0.181 59 N C 0.016 175.466 175.510 -0.101 0.000 1.019 59 N CA 0.947 53.944 53.050 -0.089 0.000 0.862 59 N CB 0.032 38.499 38.487 -0.034 0.000 0.992 59 N HN 0.762 nan 8.380 nan 0.000 0.429 60 F N -1.558 118.124 119.950 -0.446 0.000 2.686 60 F HA 0.457 4.985 4.527 0.002 0.000 0.311 60 F C -1.117 174.408 175.800 -0.458 0.000 1.128 60 F CA -1.163 56.424 58.000 -0.689 0.000 0.946 60 F CB 1.002 39.084 39.000 -1.530 0.000 1.336 60 F HN -0.421 nan 8.300 nan 0.000 0.457 61 T N 1.786 116.220 114.554 -0.200 0.000 2.749 61 T HA 0.243 4.594 4.350 0.002 0.000 0.287 61 T C -0.887 173.815 174.700 0.004 0.000 0.970 61 T CA -0.189 61.820 62.100 -0.152 0.000 0.980 61 T CB 0.791 69.592 68.868 -0.112 0.000 0.924 61 T HN 0.609 nan 8.240 nan 0.000 0.456 62 D N 2.474 122.887 120.400 0.022 0.000 2.344 62 D HA 0.141 4.782 4.640 0.002 0.000 0.244 62 D C 0.656 176.962 176.300 0.009 0.000 1.134 62 D CA 0.017 54.070 54.000 0.088 0.000 0.930 62 D CB 0.437 41.301 40.800 0.106 0.000 1.175 62 D HN 0.490 nan 8.370 nan 0.000 0.437 63 N N 0.370 119.074 118.700 0.007 0.000 2.735 63 N HA -0.221 4.520 4.740 0.002 0.000 0.248 63 N C -1.121 174.388 175.510 -0.001 0.000 1.083 63 N CA 0.808 53.859 53.050 0.001 0.000 0.703 63 N CB -1.274 37.210 38.487 -0.004 0.000 1.005 63 N HN 0.244 nan 8.380 nan 0.000 0.550 64 S N -0.467 115.232 115.700 -0.001 0.000 2.592 64 S HA 0.581 5.052 4.470 0.002 0.000 0.275 64 S C -0.222 174.384 174.600 0.010 0.000 1.169 64 S CA -0.015 58.184 58.200 -0.002 0.000 0.958 64 S CB 0.820 64.010 63.200 -0.018 0.000 1.095 64 S HN 0.613 nan 8.310 nan 0.000 0.471 65 c N 1.506 120.121 118.600 0.025 0.000 3.337 65 c HA 0.360 4.931 4.570 0.002 0.000 0.328 65 c C 0.199 174.308 174.090 0.031 0.000 2.383 65 c CA -0.598 55.760 56.329 0.048 0.000 1.308 65 c CB -1.551 41.013 42.510 0.090 0.000 2.334 65 c HN 0.678 nan 8.230 nan 0.000 0.558 66 T N 2.522 117.082 114.554 0.009 0.000 2.853 66 T HA 0.258 4.609 4.350 0.002 0.000 0.298 66 T C -0.241 174.434 174.700 -0.041 0.000 0.978 66 T CA 1.229 63.325 62.100 -0.006 0.000 1.152 66 T CB 0.512 69.372 68.868 -0.013 0.000 0.914 66 T HN 0.619 nan 8.240 nan 0.000 0.539 67 D N 2.047 122.419 120.400 -0.047 0.000 2.274 67 D HA 0.233 4.874 4.640 0.002 0.000 0.239 67 D C 0.675 176.810 176.300 -0.275 0.000 1.104 67 D CA -0.610 53.309 54.000 -0.135 0.000 0.840 67 D CB 0.703 41.452 40.800 -0.085 0.000 1.100 67 D HN 0.400 nan 8.370 nan 0.000 0.477 68 R N 2.310 122.524 120.500 -0.477 0.000 2.508 68 R HA 0.180 4.521 4.340 0.002 0.000 0.300 68 R C 1.165 176.768 176.300 -1.160 0.000 0.970 68 R CA -0.096 55.521 56.100 -0.805 0.000 1.102 68 R CB 0.969 31.021 30.300 -0.414 0.000 1.246 68 R HN 0.405 nan 8.270 nan 0.000 0.539 69 Q N -1.189 118.042 119.800 -0.949 0.000 2.548 69 Q HA 0.222 4.563 4.340 0.002 0.000 0.230 69 Q C 1.173 176.676 176.000 -0.828 0.000 0.899 69 Q CA 1.302 56.642 55.803 -0.771 0.000 0.936 69 Q CB 1.350 29.712 28.738 -0.627 0.000 1.114 69 Q HN 0.409 nan 8.270 nan 0.000 0.606 70 G N -0.230 108.070 108.800 -0.834 0.000 2.391 70 G HA2 -0.246 3.715 3.960 0.002 0.000 0.204 70 G HA3 -0.246 3.715 3.960 0.002 0.000 0.204 70 G C 0.830 175.337 174.900 -0.655 0.000 1.012 70 G CA 0.274 44.563 45.100 -1.351 0.000 0.651 70 G HN 0.417 nan 8.290 nan 0.000 0.494 71 H N 0.495 119.338 119.070 -0.379 0.000 2.289 71 H HA -0.042 4.515 4.556 0.002 0.000 0.296 71 H C 2.929 178.252 175.328 -0.009 0.000 1.091 71 H CA 1.062 57.071 56.048 -0.065 0.000 1.274 71 H CB -0.106 29.632 29.762 -0.040 0.000 1.364 71 H HN 0.469 nan 8.280 nan 0.000 0.490 72 G N -0.118 108.730 108.800 0.079 0.000 2.418 72 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 72 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 72 G C 1.712 176.635 174.900 0.038 0.000 1.158 72 G CA 1.351 46.484 45.100 0.055 0.000 0.771 72 G HN 0.323 nan 8.290 nan 0.000 0.545 73 T N -0.246 114.306 114.554 -0.004 0.000 2.746 73 T HA -0.110 4.241 4.350 0.002 0.000 0.267 73 T C 2.040 176.745 174.700 0.009 0.000 1.039 73 T CA 1.210 63.296 62.100 -0.025 0.000 1.142 73 T CB -0.363 68.471 68.868 -0.058 0.000 0.866 73 T HN 0.360 nan 8.240 nan 0.000 0.444 74 H N 0.806 119.905 119.070 0.049 0.000 2.321 74 H HA -0.034 4.524 4.556 0.002 0.000 0.300 74 H C 2.293 177.647 175.328 0.042 0.000 1.087 74 H CA 1.450 57.578 56.048 0.132 0.000 1.319 74 H CB -0.432 29.540 29.762 0.350 0.000 1.379 74 H HN 0.152 nan 8.280 nan 0.000 0.501 75 V N 1.299 121.340 119.914 0.212 0.000 2.295 75 V HA -0.276 3.845 4.120 0.002 0.000 0.246 75 V C 3.053 179.154 176.094 0.012 0.000 1.049 75 V CA 1.696 64.063 62.300 0.110 0.000 1.024 75 V CB -1.256 30.624 31.823 0.094 0.000 0.648 75 V HN 0.569 nan 8.190 nan 0.000 0.447 76 A N 0.447 123.266 122.820 -0.002 0.000 1.940 76 A HA -0.135 4.186 4.320 0.002 0.000 0.219 76 A C 2.405 179.941 177.584 -0.079 0.000 1.176 76 A CA 2.057 54.073 52.037 -0.036 0.000 0.631 76 A CB -1.205 17.779 19.000 -0.028 0.000 0.814 76 A HN 0.551 nan 8.150 nan 0.000 0.446 77 G N -0.994 107.732 108.800 -0.123 0.000 2.408 77 G HA2 -0.106 3.855 3.960 0.002 0.000 0.217 77 G HA3 -0.106 3.855 3.960 0.002 0.000 0.217 77 G C 1.790 176.598 174.900 -0.153 0.000 1.150 77 G CA 1.237 46.236 45.100 -0.168 0.000 0.776 77 G HN 0.496 nan 8.290 nan 0.000 0.542 78 S N 0.919 116.511 115.700 -0.181 0.000 2.383 78 S HA 0.059 4.530 4.470 0.002 0.000 0.227 78 S C 2.728 177.178 174.600 -0.251 0.000 1.026 78 S CA 1.064 59.093 58.200 -0.285 0.000 0.981 78 S CB -0.224 62.737 63.200 -0.398 0.000 0.818 78 S HN 0.566 nan 8.310 nan 0.000 0.472 79 A N 1.123 123.855 122.820 -0.147 0.000 1.897 79 A HA 0.114 4.435 4.320 0.002 0.000 0.215 79 A C 1.457 179.015 177.584 -0.043 0.000 1.181 79 A CA 1.424 53.409 52.037 -0.087 0.000 0.620 79 A CB -0.208 18.758 19.000 -0.057 0.000 0.821 79 A HN 0.569 nan 8.150 nan 0.000 0.443 80 L N -4.818 116.379 121.223 -0.043 0.000 3.695 80 L HA 0.645 4.986 4.340 0.002 0.000 0.349 80 L C 0.369 177.228 176.870 -0.018 0.000 1.304 80 L CA -0.466 54.366 54.840 -0.013 0.000 1.078 80 L CB -1.000 41.050 42.059 -0.015 0.000 1.440 80 L HN 0.155 nan 8.230 nan 0.000 0.620 81 A N 1.862 124.656 122.820 -0.044 0.000 2.531 81 A HA 0.399 4.720 4.320 0.002 0.000 0.236 81 A C 1.036 178.580 177.584 -0.068 0.000 1.062 81 A CA 0.807 52.803 52.037 -0.068 0.000 0.760 81 A CB -0.047 18.901 19.000 -0.087 0.000 0.995 81 A HN 0.681 nan 8.150 nan 0.000 0.501 82 N N 0.662 119.285 118.700 -0.128 0.000 2.200 82 N HA 0.298 5.039 4.740 0.002 0.000 0.224 82 N C 0.811 176.044 175.510 -0.462 0.000 1.179 82 N CA 0.711 53.676 53.050 -0.143 0.000 0.877 82 N CB 0.325 38.790 38.487 -0.037 0.000 1.072 82 N HN 1.579 nan 8.380 nan 0.000 0.519 83 G N -0.830 107.511 108.800 -0.764 0.000 2.184 83 G HA2 -0.101 3.860 3.960 0.002 0.000 0.264 83 G HA3 -0.101 3.860 3.960 0.002 0.000 0.264 83 G C 0.935 175.642 174.900 -0.323 0.000 0.975 83 G CA 0.692 45.215 45.100 -0.961 0.000 0.642 83 G HN 1.163 nan 8.290 nan 0.000 0.536 84 G N -0.762 107.941 108.800 -0.162 0.000 2.591 84 G HA2 -0.085 3.876 3.960 0.002 0.000 0.298 84 G HA3 -0.085 3.876 3.960 0.002 0.000 0.298 84 G C 1.378 176.260 174.900 -0.030 0.000 1.195 84 G CA 2.540 47.611 45.100 -0.047 0.000 0.989 84 G HN 2.089 nan 8.290 nan 0.000 0.551 85 T N -1.320 113.231 114.554 -0.006 0.000 3.169 85 T HA 0.489 4.840 4.350 0.002 0.000 0.250 85 T C 1.930 176.644 174.700 0.023 0.000 1.111 85 T CA 1.495 63.601 62.100 0.010 0.000 1.010 85 T CB 0.364 69.240 68.868 0.013 0.000 0.984 85 T HN 2.641 nan 8.240 nan 0.000 0.537 86 G N 0.328 109.138 108.800 0.016 0.000 2.624 86 G HA2 -0.176 3.785 3.960 0.002 0.000 0.190 86 G HA3 -0.176 3.785 3.960 0.002 0.000 0.190 86 G C 1.000 175.941 174.900 0.068 0.000 1.008 86 G CA 0.115 45.254 45.100 0.065 0.000 0.731 86 G HN 0.432 nan 8.290 nan 0.000 0.478 87 S N 0.734 116.454 115.700 0.033 0.000 2.556 87 S HA 0.470 4.941 4.470 0.002 0.000 0.216 87 S C 1.354 175.966 174.600 0.020 0.000 0.970 87 S CA 0.613 58.833 58.200 0.034 0.000 0.912 87 S CB 0.579 63.797 63.200 0.029 0.000 0.790 87 S HN 0.992 nan 8.310 nan 0.000 0.504 88 G N 0.747 109.541 108.800 -0.009 0.000 2.532 88 G HA2 0.520 4.481 3.960 0.002 0.000 0.291 88 G HA3 0.520 4.481 3.960 0.002 0.000 0.291 88 G C -0.537 174.331 174.900 -0.053 0.000 1.349 88 G CA -0.406 44.706 45.100 0.020 0.000 1.038 88 G HN 0.179 nan 8.290 nan 0.000 0.518 89 V N -0.729 119.208 119.914 0.037 0.000 2.686 89 V HA 0.516 4.637 4.120 0.002 0.000 0.295 89 V C -1.080 174.942 176.094 -0.119 0.000 1.057 89 V CA -0.597 61.736 62.300 0.055 0.000 1.012 89 V CB 0.898 32.845 31.823 0.206 0.000 1.006 89 V HN 0.477 nan 8.190 nan 0.000 0.477 90 Y N 3.539 123.853 120.300 0.025 0.000 2.377 90 Y HA 0.690 5.241 4.550 0.001 0.000 0.339 90 Y C 0.758 176.636 175.900 -0.037 0.000 1.011 90 Y CA 0.174 58.263 58.100 -0.018 0.000 1.093 90 Y CB 1.998 40.420 38.460 -0.064 0.000 1.201 90 Y HN 0.783 nan 8.280 nan 0.000 0.455 91 G N 0.735 109.595 108.800 0.100 0.000 2.642 91 G HA2 0.382 4.343 3.960 0.002 0.000 0.291 91 G HA3 0.382 4.343 3.960 0.002 0.000 0.291 91 G C 0.446 175.399 174.900 0.089 0.000 1.345 91 G CA -0.678 44.440 45.100 0.030 0.000 1.043 91 G HN 0.506 nan 8.290 nan 0.000 0.528 92 V N 0.317 120.282 119.914 0.084 0.000 2.358 92 V HA 0.125 4.246 4.120 0.002 0.000 0.246 92 V C 1.809 178.044 176.094 0.235 0.000 1.047 92 V CA 2.056 64.496 62.300 0.234 0.000 1.035 92 V CB -0.335 31.584 31.823 0.160 0.000 0.658 92 V HN 0.798 nan 8.190 nan 0.000 0.452 93 A N 0.522 123.416 122.820 0.124 0.000 2.978 93 A HA 0.528 4.849 4.320 0.002 0.000 0.341 93 A C -1.521 176.110 177.584 0.077 0.000 1.105 93 A CA -0.960 51.138 52.037 0.101 0.000 0.819 93 A CB 0.416 19.451 19.000 0.059 0.000 1.080 93 A HN 0.303 nan 8.150 nan 0.000 0.476 94 P HA -0.088 nan 4.420 nan 0.000 0.237 94 P C 0.473 177.813 177.300 0.066 0.000 1.178 94 P CA 1.002 64.158 63.100 0.093 0.000 0.766 94 P CB 0.381 32.184 31.700 0.170 0.000 0.876 95 E N -0.538 119.697 120.200 0.059 0.000 2.474 95 E HA 0.237 4.588 4.350 0.002 0.000 0.195 95 E C 0.854 177.464 176.600 0.016 0.000 1.039 95 E CA -0.414 56.010 56.400 0.040 0.000 0.881 95 E CB 0.236 29.961 29.700 0.041 0.000 0.970 95 E HN 0.184 nan 8.360 nan 0.000 0.486 96 A N 1.560 124.384 122.820 0.007 0.000 2.386 96 A HA 0.078 4.399 4.320 0.002 0.000 0.246 96 A C -0.203 177.365 177.584 -0.026 0.000 1.089 96 A CA -0.134 51.886 52.037 -0.029 0.000 0.790 96 A CB 0.329 19.303 19.000 -0.043 0.000 1.042 96 A HN -0.051 nan 8.150 nan 0.000 0.497 97 D N 0.430 120.795 120.400 -0.059 0.000 2.198 97 D HA 0.416 5.057 4.640 0.002 0.000 0.245 97 D C -0.632 175.653 176.300 -0.026 0.000 1.079 97 D CA -0.084 53.914 54.000 -0.003 0.000 0.854 97 D CB 1.507 42.329 40.800 0.037 0.000 1.148 97 D HN 0.312 nan 8.370 nan 0.000 0.456 98 L N 3.241 124.509 121.223 0.075 0.000 2.276 98 L HA 0.372 4.713 4.340 0.002 0.000 0.286 98 L C -1.361 175.702 176.870 0.322 0.000 1.061 98 L CA -0.523 54.373 54.840 0.093 0.000 0.807 98 L CB 0.414 42.516 42.059 0.072 0.000 1.177 98 L HN 0.253 nan 8.230 nan 0.000 0.429 99 W N 5.614 126.851 121.300 -0.105 0.000 2.299 99 W HA 0.634 5.295 4.660 0.001 0.000 0.319 99 W C -0.156 176.279 176.519 -0.141 0.000 1.008 99 W CA -1.459 55.800 57.345 -0.145 0.000 1.384 99 W CB 0.902 30.126 29.460 -0.393 0.000 1.220 99 W HN 0.716 nan 8.180 nan 0.000 0.402 100 A N 4.448 127.425 122.820 0.260 0.000 2.391 100 A HA 0.500 4.821 4.320 0.002 0.000 0.316 100 A C -1.431 176.423 177.584 0.451 0.000 1.381 100 A CA -0.249 51.930 52.037 0.236 0.000 0.998 100 A CB -0.139 18.958 19.000 0.162 0.000 1.147 100 A HN 0.352 nan 8.150 nan 0.000 0.545 101 Y N 1.702 122.103 120.300 0.169 0.000 2.369 101 Y HA 0.309 4.860 4.550 0.002 0.000 0.337 101 Y C 0.548 176.562 175.900 0.190 0.000 0.961 101 Y CA -1.329 56.910 58.100 0.233 0.000 1.186 101 Y CB 1.405 39.983 38.460 0.197 0.000 1.139 101 Y HN 0.677 nan 8.280 nan 0.000 0.494 102 K N 3.195 123.798 120.400 0.339 0.000 2.316 102 K HA 0.361 4.682 4.320 0.002 0.000 0.289 102 K C 0.511 177.259 176.600 0.247 0.000 1.070 102 K CA -0.042 56.373 56.287 0.212 0.000 0.928 102 K CB 0.449 33.025 32.500 0.126 0.000 1.039 102 K HN 0.573 nan 8.250 nan 0.000 0.480 103 V N 2.778 122.791 119.914 0.165 0.000 3.502 103 V HA 0.289 4.410 4.120 0.002 0.000 0.288 103 V C -0.115 176.028 176.094 0.082 0.000 1.461 103 V CA -0.285 62.095 62.300 0.133 0.000 1.029 103 V CB 0.026 31.892 31.823 0.072 0.000 0.843 103 V HN 0.514 nan 8.190 nan 0.000 0.438 104 L N 2.587 123.837 121.223 0.045 0.000 2.294 104 L HA 0.850 5.191 4.340 0.002 0.000 0.283 104 L C 0.615 177.469 176.870 -0.027 0.000 1.015 104 L CA -0.202 54.631 54.840 -0.013 0.000 0.831 104 L CB 1.157 43.202 42.059 -0.024 0.000 1.217 104 L HN 0.281 nan 8.230 nan 0.000 0.420 105 G N 1.653 110.437 108.800 -0.027 0.000 2.437 105 G HA2 0.357 4.318 3.960 0.002 0.000 0.319 105 G HA3 0.357 4.318 3.960 0.002 0.000 0.319 105 G C -0.659 174.216 174.900 -0.042 0.000 1.158 105 G CA -0.550 44.550 45.100 0.000 0.000 0.899 105 G HN 0.523 nan 8.290 nan 0.000 0.502 106 D N 0.406 120.783 120.400 -0.038 0.000 2.389 106 D HA 0.304 4.945 4.640 0.002 0.000 0.247 106 D C -0.754 175.526 176.300 -0.033 0.000 1.128 106 D CA 0.565 54.528 54.000 -0.062 0.000 0.884 106 D CB 2.007 42.765 40.800 -0.070 0.000 1.194 106 D HN 0.202 nan 8.370 nan 0.000 0.441 107 D N -1.195 119.177 120.400 -0.047 0.000 2.596 107 D HA 0.595 5.236 4.640 0.002 0.000 0.234 107 D C 0.597 176.852 176.300 -0.074 0.000 1.181 107 D CA 0.007 53.958 54.000 -0.082 0.000 0.856 107 D CB 2.069 42.808 40.800 -0.102 0.000 1.498 107 D HN 0.492 nan 8.370 nan 0.000 0.446 108 G N 0.337 109.082 108.800 -0.092 0.000 2.893 108 G HA2 0.071 4.032 3.960 0.002 0.000 0.222 108 G HA3 0.071 4.032 3.960 0.002 0.000 0.222 108 G C 0.198 175.026 174.900 -0.121 0.000 1.345 108 G CA 0.539 45.584 45.100 -0.092 0.000 1.129 108 G HN 0.859 nan 8.290 nan 0.000 0.560 109 S N -1.983 113.619 115.700 -0.164 0.000 6.855 109 S HA 0.464 4.935 4.470 0.002 0.000 0.104 109 S C 0.264 174.682 174.600 -0.302 0.000 1.501 109 S CA 0.835 58.929 58.200 -0.177 0.000 0.920 109 S CB -0.372 62.757 63.200 -0.118 0.000 1.299 109 S HN 2.089 nan 8.310 nan 0.000 0.540 110 G N 1.416 110.051 108.800 -0.275 0.000 2.384 110 G HA2 0.615 4.576 3.960 0.002 0.000 0.316 110 G HA3 0.615 4.576 3.960 0.002 0.000 0.316 110 G C -1.333 173.409 174.900 -0.265 0.000 1.160 110 G CA -0.127 44.835 45.100 -0.229 0.000 0.936 110 G HN 0.334 nan 8.290 nan 0.000 0.455 111 Y N 1.768 122.082 120.300 0.023 0.000 2.319 111 Y HA 0.313 4.864 4.550 0.002 0.000 0.328 111 Y C 1.671 177.584 175.900 0.022 0.000 1.133 111 Y CA -0.010 58.103 58.100 0.021 0.000 1.265 111 Y CB 1.804 40.276 38.460 0.021 0.000 1.218 111 Y HN 0.621 nan 8.280 nan 0.000 0.508 112 A N 1.867 124.789 122.820 0.169 0.000 1.940 112 A HA -0.272 4.049 4.320 0.002 0.000 0.219 112 A C 1.743 179.380 177.584 0.089 0.000 1.176 112 A CA 2.103 54.198 52.037 0.097 0.000 0.631 112 A CB -0.675 18.366 19.000 0.069 0.000 0.814 112 A HN 0.934 nan 8.150 nan 0.000 0.446 113 D N -0.024 120.439 120.400 0.105 0.000 2.183 113 D HA -0.126 4.515 4.640 0.002 0.000 0.203 113 D C 0.960 177.312 176.300 0.087 0.000 0.969 113 D CA 1.246 55.289 54.000 0.071 0.000 0.842 113 D CB -0.587 40.238 40.800 0.043 0.000 0.957 113 D HN 0.358 nan 8.370 nan 0.000 0.484 114 D N 0.475 120.955 120.400 0.133 0.000 2.097 114 D HA -0.064 4.577 4.640 0.002 0.000 0.197 114 D C 2.259 178.594 176.300 0.057 0.000 0.984 114 D CA 0.637 54.728 54.000 0.151 0.000 0.826 114 D CB -0.270 40.654 40.800 0.207 0.000 0.973 114 D HN 0.310 nan 8.370 nan 0.000 0.460 115 I N 1.216 121.813 120.570 0.045 0.000 2.179 115 I HA -0.254 3.917 4.170 0.002 0.000 0.242 115 I C 2.475 178.573 176.117 -0.032 0.000 1.088 115 I CA 1.133 62.431 61.300 -0.004 0.000 1.357 115 I CB -0.228 37.789 38.000 0.029 0.000 1.051 115 I HN -0.077 nan 8.210 nan 0.000 0.409 116 A N 0.319 123.140 122.820 0.002 0.000 1.902 116 A HA -0.262 4.059 4.320 0.002 0.000 0.217 116 A C 2.224 179.797 177.584 -0.020 0.000 1.181 116 A CA 2.035 54.073 52.037 0.001 0.000 0.623 116 A CB -0.560 18.447 19.000 0.011 0.000 0.818 116 A HN 0.417 nan 8.150 nan 0.000 0.443 117 E N 0.281 120.473 120.200 -0.015 0.000 2.077 117 E HA -0.075 4.276 4.350 0.002 0.000 0.193 117 E C 1.977 178.490 176.600 -0.144 0.000 0.989 117 E CA 1.604 58.018 56.400 0.023 0.000 0.800 117 E CB -0.433 29.371 29.700 0.173 0.000 0.746 117 E HN 0.476 nan 8.360 nan 0.000 0.452 118 A N 0.289 122.774 122.820 -0.558 0.000 1.930 118 A HA -0.094 4.227 4.320 0.002 0.000 0.217 118 A C 2.306 179.793 177.584 -0.162 0.000 1.175 118 A CA 1.352 52.800 52.037 -0.983 0.000 0.627 118 A CB -0.621 17.738 19.000 -1.068 0.000 0.815 118 A HN 0.343 nan 8.150 nan 0.000 0.443 119 I N -0.770 119.773 120.570 -0.044 0.000 2.179 119 I HA -0.284 3.887 4.170 0.002 0.000 0.242 119 I C 2.775 178.997 176.117 0.175 0.000 1.088 119 I CA 1.484 62.836 61.300 0.087 0.000 1.357 119 I CB -0.356 37.693 38.000 0.082 0.000 1.051 119 I HN 0.276 nan 8.210 nan 0.000 0.409 120 R N -0.481 120.109 120.500 0.150 0.000 2.091 120 R HA -0.235 4.106 4.340 0.002 0.000 0.238 120 R C 2.406 178.899 176.300 0.322 0.000 1.136 120 R CA 1.725 57.964 56.100 0.231 0.000 0.959 120 R CB -0.659 29.627 30.300 -0.024 0.000 0.856 120 R HN 0.397 nan 8.270 nan 0.000 0.437 121 H N 0.727 119.904 119.070 0.178 0.000 2.353 121 H HA -0.025 4.532 4.556 0.002 0.000 0.300 121 H C 1.862 177.376 175.328 0.311 0.000 1.090 121 H CA 1.733 57.916 56.048 0.226 0.000 1.327 121 H CB -0.136 29.744 29.762 0.197 0.000 1.383 121 H HN 0.254 nan 8.280 nan 0.000 0.508 122 A N -0.125 122.898 122.820 0.338 0.000 1.902 122 A HA -0.083 4.238 4.320 0.002 0.000 0.217 122 A C 2.728 180.451 177.584 0.231 0.000 1.181 122 A CA 1.570 53.824 52.037 0.362 0.000 0.623 122 A CB -1.382 17.796 19.000 0.296 0.000 0.818 122 A HN 0.598 nan 8.150 nan 0.000 0.443 123 G N -0.316 108.607 108.800 0.205 0.000 2.418 123 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 123 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 123 G C 1.139 176.103 174.900 0.108 0.000 1.158 123 G CA 1.212 46.395 45.100 0.139 0.000 0.771 123 G HN 0.458 nan 8.290 nan 0.000 0.545 124 D N 0.080 120.577 120.400 0.160 0.000 2.144 124 D HA -0.055 4.586 4.640 0.002 0.000 0.200 124 D C 2.671 178.993 176.300 0.036 0.000 0.978 124 D CA 0.653 54.725 54.000 0.120 0.000 0.833 124 D CB -0.065 40.843 40.800 0.181 0.000 0.961 124 D HN 0.215 nan 8.370 nan 0.000 0.470 125 Q N 0.292 120.079 119.800 -0.023 0.000 2.123 125 Q HA 0.015 4.356 4.340 0.002 0.000 0.199 125 Q C 2.225 178.314 176.000 0.148 0.000 0.966 125 Q CA 0.889 56.692 55.803 -0.000 0.000 0.845 125 Q CB -0.302 28.375 28.738 -0.101 0.000 0.907 125 Q HN 0.224 nan 8.270 nan 0.000 0.439 126 A N 0.589 123.508 122.820 0.166 0.000 1.908 126 A HA -0.186 4.135 4.320 0.002 0.000 0.218 126 A C 2.338 179.944 177.584 0.037 0.000 1.181 126 A CA 2.137 54.226 52.037 0.085 0.000 0.627 126 A CB -0.815 18.196 19.000 0.019 0.000 0.818 126 A HN 0.371 nan 8.150 nan 0.000 0.445 127 T N -0.014 114.558 114.554 0.030 0.000 2.770 127 T HA 0.078 4.429 4.350 0.002 0.000 0.263 127 T C 2.275 176.989 174.700 0.023 0.000 1.039 127 T CA 1.495 63.602 62.100 0.013 0.000 1.142 127 T CB -0.461 68.411 68.868 0.008 0.000 0.868 127 T HN 0.588 nan 8.240 nan 0.000 0.435 128 A N 1.138 123.978 122.820 0.035 0.000 1.933 128 A HA 0.081 4.402 4.320 0.002 0.000 0.218 128 A C 2.110 179.713 177.584 0.030 0.000 1.175 128 A CA 1.129 53.185 52.037 0.033 0.000 0.628 128 A CB -0.653 18.368 19.000 0.035 0.000 0.814 128 A HN 0.494 nan 8.150 nan 0.000 0.444 129 L N -1.419 119.829 121.223 0.042 0.000 2.567 129 L HA 0.085 4.426 4.340 0.002 0.000 0.225 129 L C 0.665 177.552 176.870 0.028 0.000 1.119 129 L CA 0.267 55.135 54.840 0.046 0.000 0.871 129 L CB -0.442 41.672 42.059 0.091 0.000 1.036 129 L HN 0.504 nan 8.230 nan 0.000 0.459 130 N N 1.122 119.831 118.700 0.014 0.000 2.705 130 N HA -0.189 4.552 4.740 0.002 0.000 0.255 130 N C -0.254 175.232 175.510 -0.041 0.000 1.008 130 N CA 0.963 54.006 53.050 -0.012 0.000 0.742 130 N CB -0.758 37.722 38.487 -0.011 0.000 0.906 130 N HN 0.333 nan 8.380 nan 0.000 0.541 131 T N -0.024 114.499 114.554 -0.051 0.000 2.901 131 T HA 0.536 4.887 4.350 0.002 0.000 0.293 131 T C -1.077 173.472 174.700 -0.252 0.000 1.084 131 T CA -0.779 61.248 62.100 -0.122 0.000 1.008 131 T CB 0.787 69.640 68.868 -0.024 0.000 1.170 131 T HN 0.085 nan 8.240 nan 0.000 0.509 132 K N 2.224 122.343 120.400 -0.468 0.000 2.201 132 K HA 0.635 4.956 4.320 0.002 0.000 0.278 132 K C -0.969 175.194 176.600 -0.728 0.000 1.027 132 K CA -0.475 55.319 56.287 -0.822 0.000 0.909 132 K CB 1.546 33.107 32.500 -1.566 0.000 1.062 132 K HN 0.384 nan 8.250 nan 0.000 0.465 133 V N 2.722 122.305 119.914 -0.552 0.000 2.577 133 V HA 0.314 4.435 4.120 0.002 0.000 0.303 133 V C -0.492 175.530 176.094 -0.121 0.000 1.042 133 V CA -1.058 60.974 62.300 -0.446 0.000 0.872 133 V CB 2.201 33.784 31.823 -0.400 0.000 0.998 133 V HN 0.390 nan 8.190 nan 0.000 0.423 134 V N 6.112 125.951 119.914 -0.124 0.000 2.328 134 V HA 0.455 4.576 4.120 0.002 0.000 0.278 134 V C 0.094 176.141 176.094 -0.078 0.000 1.021 134 V CA -0.377 61.934 62.300 0.019 0.000 0.838 134 V CB 1.414 33.274 31.823 0.062 0.000 0.999 134 V HN 0.675 nan 8.190 nan 0.000 0.447 135 I N 4.343 124.897 120.570 -0.028 0.000 2.496 135 I HA 0.209 4.380 4.170 0.002 0.000 0.285 135 I C 0.349 176.460 176.117 -0.010 0.000 1.080 135 I CA 0.158 61.439 61.300 -0.031 0.000 1.404 135 I CB 0.862 38.872 38.000 0.017 0.000 1.403 135 I HN 0.643 nan 8.210 nan 0.000 0.539 136 N N 7.129 125.817 118.700 -0.020 0.000 2.417 136 N HA 0.445 5.186 4.740 0.002 0.000 0.274 136 N C -1.117 174.402 175.510 0.014 0.000 0.987 136 N CA -0.485 52.565 53.050 0.000 0.000 0.912 136 N CB 0.954 39.438 38.487 -0.005 0.000 1.177 136 N HN 0.476 nan 8.380 nan 0.000 0.490 137 M N 2.473 122.087 119.600 0.024 0.000 2.027 137 M HA 0.216 4.697 4.480 0.002 0.000 0.329 137 M C -0.457 175.861 176.300 0.031 0.000 0.971 137 M CA -0.415 54.904 55.300 0.032 0.000 0.933 137 M CB 1.269 33.891 32.600 0.037 0.000 1.392 137 M HN 0.433 nan 8.290 nan 0.000 0.394 138 S N 4.810 120.531 115.700 0.034 0.000 4.120 138 S HA 0.443 4.914 4.470 0.002 0.000 0.196 138 S C -0.548 174.069 174.600 0.029 0.000 1.447 138 S CA -0.501 57.716 58.200 0.030 0.000 0.939 138 S CB -0.871 62.347 63.200 0.031 0.000 1.496 138 S HN 0.557 nan 8.310 nan 0.000 0.460 139 L N -1.895 119.347 121.223 0.031 0.000 2.622 139 L HA 1.062 5.403 4.340 0.002 0.000 0.258 139 L C -0.500 176.392 176.870 0.037 0.000 0.996 139 L CA -0.743 54.118 54.840 0.035 0.000 0.858 139 L CB 1.086 43.171 42.059 0.043 0.000 1.449 139 L HN 0.153 nan 8.230 nan 0.000 0.411 140 G N -0.576 108.248 108.800 0.040 0.000 2.601 140 G HA2 0.666 4.627 3.960 0.002 0.000 0.291 140 G HA3 0.666 4.627 3.960 0.002 0.000 0.291 140 G C -1.981 172.955 174.900 0.060 0.000 1.456 140 G CA -0.041 45.090 45.100 0.052 0.000 0.804 140 G HN 1.138 nan 8.290 nan 0.000 0.499 141 S N -1.380 114.376 115.700 0.094 0.000 2.579 141 S HA 0.620 5.091 4.470 0.002 0.000 0.272 141 S C 1.364 176.057 174.600 0.155 0.000 1.141 141 S CA 0.676 58.935 58.200 0.098 0.000 0.843 141 S CB 1.487 64.737 63.200 0.083 0.000 1.122 141 S HN 1.780 nan 8.310 nan 0.000 0.468 142 S N 1.901 117.678 115.700 0.129 0.000 2.423 142 S HA 0.212 4.683 4.470 0.002 0.000 0.231 142 S C 1.036 175.787 174.600 0.251 0.000 1.014 142 S CA 0.470 58.768 58.200 0.164 0.000 0.965 142 S CB -0.797 62.465 63.200 0.103 0.000 0.785 142 S HN 1.169 nan 8.310 nan 0.000 0.495 143 G N 0.652 109.548 108.800 0.159 0.000 2.389 143 G HA2 0.482 4.443 3.960 0.002 0.000 0.317 143 G HA3 0.482 4.443 3.960 0.002 0.000 0.317 143 G C -1.121 173.723 174.900 -0.093 0.000 1.137 143 G CA -0.725 44.402 45.100 0.045 0.000 0.870 143 G HN 0.363 nan 8.290 nan 0.000 0.496 144 E N 0.905 120.845 120.200 -0.435 0.000 2.089 144 E HA 0.312 4.663 4.350 0.002 0.000 0.284 144 E C -0.078 176.354 176.600 -0.279 0.000 1.023 144 E CA -0.320 55.674 56.400 -0.677 0.000 0.819 144 E CB 0.650 29.680 29.700 -1.118 0.000 1.076 144 E HN 0.308 nan 8.360 nan 0.000 0.396 145 S N 3.154 118.763 115.700 -0.152 0.000 2.465 145 S HA 0.044 4.515 4.470 0.002 0.000 0.279 145 S C 1.237 175.797 174.600 -0.067 0.000 1.201 145 S CA -0.024 58.133 58.200 -0.072 0.000 1.053 145 S CB 1.026 64.215 63.200 -0.017 0.000 0.953 145 S HN 0.616 nan 8.310 nan 0.000 0.488 146 S N 5.797 121.462 115.700 -0.058 0.000 2.399 146 S HA -0.100 4.371 4.470 0.002 0.000 0.231 146 S C 1.775 176.365 174.600 -0.016 0.000 1.022 146 S CA 0.837 59.013 58.200 -0.040 0.000 0.983 146 S CB -0.713 62.467 63.200 -0.033 0.000 0.803 146 S HN 0.747 nan 8.310 nan 0.000 0.480 147 L N 0.614 121.832 121.223 -0.009 0.000 2.012 147 L HA -0.059 4.282 4.340 0.002 0.000 0.210 147 L C 2.641 179.517 176.870 0.010 0.000 1.073 147 L CA 1.548 56.388 54.840 0.001 0.000 0.748 147 L CB -0.567 41.497 42.059 0.008 0.000 0.891 147 L HN 0.317 nan 8.230 nan 0.000 0.431 148 I N -0.994 119.585 120.570 0.015 0.000 2.233 148 I HA -0.237 3.934 4.170 0.002 0.000 0.243 148 I C 2.534 178.674 176.117 0.040 0.000 1.093 148 I CA 1.274 62.593 61.300 0.031 0.000 1.380 148 I CB -0.445 37.578 38.000 0.039 0.000 1.067 148 I HN 0.218 nan 8.210 nan 0.000 0.413 149 T N 1.007 115.576 114.554 0.025 0.000 2.665 149 T HA -0.183 4.168 4.350 0.002 0.000 0.268 149 T C 1.700 176.428 174.700 0.046 0.000 1.035 149 T CA 1.757 63.876 62.100 0.032 0.000 1.151 149 T CB -0.337 68.530 68.868 -0.002 0.000 0.862 149 T HN 0.280 nan 8.240 nan 0.000 0.438 150 N N 1.231 119.953 118.700 0.037 0.000 2.188 150 N HA 0.035 4.776 4.740 0.002 0.000 0.184 150 N C 2.029 177.595 175.510 0.094 0.000 1.018 150 N CA 1.179 54.263 53.050 0.056 0.000 0.858 150 N CB -0.592 37.913 38.487 0.029 0.000 0.989 150 N HN 0.441 nan 8.380 nan 0.000 0.426 151 A N 0.611 123.474 122.820 0.070 0.000 1.898 151 A HA -0.060 4.261 4.320 0.002 0.000 0.216 151 A C 2.476 180.167 177.584 0.179 0.000 1.181 151 A CA 1.171 53.268 52.037 0.100 0.000 0.620 151 A CB -0.787 18.244 19.000 0.052 0.000 0.819 151 A HN 0.087 nan 8.150 nan 0.000 0.442 152 V N 0.839 120.832 119.914 0.131 0.000 2.287 152 V HA -0.272 3.849 4.120 0.002 0.000 0.248 152 V C 2.192 178.386 176.094 0.167 0.000 1.053 152 V CA 2.400 64.780 62.300 0.135 0.000 1.027 152 V CB -0.803 31.070 31.823 0.084 0.000 0.646 152 V HN 0.521 nan 8.190 nan 0.000 0.447 153 D N -1.259 119.227 120.400 0.143 0.000 2.117 153 D HA -0.197 4.444 4.640 0.002 0.000 0.197 153 D C 1.912 178.344 176.300 0.219 0.000 0.987 153 D CA 1.567 55.657 54.000 0.150 0.000 0.829 153 D CB -0.328 40.535 40.800 0.106 0.000 0.961 153 D HN 0.593 nan 8.370 nan 0.000 0.460 154 Y N 1.750 122.107 120.300 0.096 0.000 2.097 154 Y HA -0.234 4.317 4.550 0.002 0.000 0.282 154 Y C 2.324 178.289 175.900 0.108 0.000 1.152 154 Y CA 2.120 60.276 58.100 0.093 0.000 1.136 154 Y CB -0.355 38.152 38.460 0.078 0.000 0.975 154 Y HN -0.047 nan 8.280 nan 0.000 0.498 155 A N -0.749 122.217 122.820 0.244 0.000 1.902 155 A HA -0.238 4.083 4.320 0.002 0.000 0.217 155 A C 2.171 179.812 177.584 0.095 0.000 1.181 155 A CA 1.647 53.763 52.037 0.132 0.000 0.623 155 A CB -1.584 17.538 19.000 0.204 0.000 0.818 155 A HN 0.733 nan 8.150 nan 0.000 0.443 156 Y N 0.598 120.917 120.300 0.032 0.000 2.181 156 Y HA -0.238 4.313 4.550 0.002 0.000 0.288 156 Y C 2.107 178.004 175.900 -0.004 0.000 1.146 156 Y CA 2.097 60.209 58.100 0.020 0.000 1.164 156 Y CB -0.269 38.207 38.460 0.027 0.000 0.982 156 Y HN 0.513 nan 8.280 nan 0.000 0.515 157 D N -0.219 120.254 120.400 0.122 0.000 2.182 157 D HA -0.189 4.452 4.640 0.002 0.000 0.201 157 D C 1.551 177.798 176.300 -0.089 0.000 0.986 157 D CA 1.433 55.440 54.000 0.012 0.000 0.847 157 D CB -0.081 40.725 40.800 0.010 0.000 0.942 157 D HN 0.282 nan 8.370 nan 0.000 0.467 158 K N -1.232 119.085 120.400 -0.138 0.000 2.487 158 K HA 0.204 4.525 4.320 0.002 0.000 0.192 158 K C 1.100 177.647 176.600 -0.088 0.000 1.027 158 K CA 0.529 56.730 56.287 -0.143 0.000 1.054 158 K CB 0.572 32.946 32.500 -0.210 0.000 0.824 158 K HN 0.272 nan 8.250 nan 0.000 0.510 159 G N 0.828 109.563 108.800 -0.108 0.000 2.163 159 G HA2 -0.207 3.754 3.960 0.002 0.000 0.213 159 G HA3 -0.207 3.754 3.960 0.002 0.000 0.213 159 G C 0.074 174.973 174.900 -0.001 0.000 0.991 159 G CA -0.297 44.753 45.100 -0.082 0.000 0.653 159 G HN 0.089 nan 8.290 nan 0.000 0.518 160 V N 1.515 121.419 119.914 -0.017 0.000 2.555 160 V HA 0.547 4.668 4.120 0.002 0.000 0.286 160 V C 0.779 176.908 176.094 0.058 0.000 1.044 160 V CA -0.443 61.895 62.300 0.065 0.000 1.026 160 V CB 1.556 33.417 31.823 0.063 0.000 0.981 160 V HN 0.431 nan 8.190 nan 0.000 0.480 161 L N 6.825 128.134 121.223 0.144 0.000 2.290 161 L HA 0.538 4.879 4.340 0.002 0.000 0.284 161 L C -0.431 176.511 176.870 0.121 0.000 1.078 161 L CA 0.383 55.276 54.840 0.089 0.000 0.815 161 L CB 0.794 42.852 42.059 -0.001 0.000 1.162 161 L HN 0.504 nan 8.230 nan 0.000 0.435 162 I N 6.613 127.276 120.570 0.156 0.000 2.355 162 I HA 0.398 4.569 4.170 0.002 0.000 0.288 162 I C -0.564 175.589 176.117 0.060 0.000 0.999 162 I CA -0.157 61.207 61.300 0.107 0.000 1.163 162 I CB 1.247 39.323 38.000 0.127 0.000 1.316 162 I HN 0.341 nan 8.210 nan 0.000 0.454 163 I N 5.434 126.025 120.570 0.035 0.000 2.441 163 I HA 0.811 4.982 4.170 0.002 0.000 0.295 163 I C 0.142 176.267 176.117 0.014 0.000 0.994 163 I CA -0.636 60.672 61.300 0.014 0.000 1.144 163 I CB 1.406 39.413 38.000 0.011 0.000 1.314 163 I HN 0.634 nan 8.210 nan 0.000 0.445 164 A N 3.997 126.819 122.820 0.003 0.000 2.539 164 A HA 0.866 5.187 4.320 0.002 0.000 0.296 164 A C -0.423 177.161 177.584 -0.001 0.000 1.073 164 A CA -0.680 51.361 52.037 0.007 0.000 0.700 164 A CB 1.519 20.524 19.000 0.008 0.000 1.296 164 A HN 0.834 nan 8.150 nan 0.000 0.405 165 A N 0.341 123.166 122.820 0.009 0.000 2.498 165 A HA 0.490 4.811 4.320 0.002 0.000 0.239 165 A C 1.392 178.971 177.584 -0.009 0.000 1.068 165 A CA 0.494 52.537 52.037 0.010 0.000 0.766 165 A CB -0.136 18.877 19.000 0.022 0.000 1.003 165 A HN 2.193 nan 8.150 nan 0.000 0.497 166 A N 2.104 124.914 122.820 -0.016 0.000 1.969 166 A HA 0.452 4.773 4.320 0.002 0.000 0.218 166 A C 1.485 179.051 177.584 -0.030 0.000 1.169 166 A CA 1.690 53.702 52.037 -0.042 0.000 0.635 166 A CB -0.805 18.162 19.000 -0.055 0.000 0.810 166 A HN 2.842 nan 8.150 nan 0.000 0.445 167 G N -1.856 106.952 108.800 0.013 0.000 2.459 167 G HA2 0.072 4.033 3.960 0.002 0.000 0.685 167 G HA3 0.072 4.033 3.960 0.002 0.000 0.685 167 G C -0.832 174.125 174.900 0.095 0.000 1.303 167 G CA -0.230 44.890 45.100 0.033 0.000 0.907 167 G HN 0.181 nan 8.290 nan 0.000 0.632 168 N N -0.023 118.739 118.700 0.103 0.000 2.458 168 N HA 0.340 5.081 4.740 0.002 0.000 0.274 168 N C 0.824 176.416 175.510 0.137 0.000 1.242 168 N CA 0.283 53.448 53.050 0.192 0.000 0.904 168 N CB 1.150 39.668 38.487 0.052 0.000 1.206 168 N HN 0.375 nan 8.380 nan 0.000 0.510 169 S N -0.978 114.773 115.700 0.085 0.000 2.602 169 S HA 0.253 4.724 4.470 0.002 0.000 0.240 169 S C 1.105 175.725 174.600 0.034 0.000 0.992 169 S CA -0.671 57.559 58.200 0.050 0.000 0.971 169 S CB 0.642 63.857 63.200 0.025 0.000 0.855 169 S HN 0.420 nan 8.310 nan 0.000 0.481 170 G N 2.751 111.578 108.800 0.044 0.000 2.653 170 G HA2 0.318 4.279 3.960 0.002 0.000 0.265 170 G HA3 0.318 4.279 3.960 0.002 0.000 0.265 170 G C -1.664 173.246 174.900 0.017 0.000 1.237 170 G CA -0.913 44.189 45.100 0.003 0.000 0.946 170 G HN 0.138 nan 8.290 nan 0.000 0.522 171 P HA 0.155 nan 4.420 nan 0.000 0.261 171 P C 0.182 177.454 177.300 -0.046 0.000 1.268 171 P CA 0.052 63.128 63.100 -0.040 0.000 0.833 171 P CB 0.420 32.095 31.700 -0.040 0.000 1.231 172 K N 1.513 121.891 120.400 -0.036 0.000 2.382 172 K HA 0.187 4.508 4.320 0.002 0.000 0.275 172 K C -2.259 174.297 176.600 -0.073 0.000 1.009 172 K CA -1.663 54.598 56.287 -0.043 0.000 0.970 172 K CB -0.476 32.007 32.500 -0.028 0.000 0.934 172 K HN 0.032 nan 8.250 nan 0.000 0.479 173 P HA -0.089 nan 4.420 nan 0.000 0.265 173 P C 0.426 177.614 177.300 -0.187 0.000 1.187 173 P CA 0.805 63.833 63.100 -0.120 0.000 0.766 173 P CB 0.457 32.112 31.700 -0.074 0.000 0.820 174 G N 1.970 110.533 108.800 -0.395 0.000 2.148 174 G HA2 -0.281 3.680 3.960 0.002 0.000 0.254 174 G HA3 -0.281 3.680 3.960 0.002 0.000 0.254 174 G C 0.852 175.523 174.900 -0.382 0.000 0.981 174 G CA 0.498 45.146 45.100 -0.754 0.000 0.670 174 G HN 0.598 nan 8.290 nan 0.000 0.528 175 S N -0.927 114.632 115.700 -0.235 0.000 2.558 175 S HA 0.359 4.830 4.470 0.002 0.000 0.217 175 S C 1.248 175.787 174.600 -0.102 0.000 0.975 175 S CA 0.318 58.450 58.200 -0.112 0.000 0.912 175 S CB 0.468 63.627 63.200 -0.068 0.000 0.776 175 S HN 0.955 nan 8.310 nan 0.000 0.526 176 I N 2.438 122.911 120.570 -0.161 0.000 2.845 176 I HA 0.293 4.464 4.170 0.002 0.000 0.296 176 I C 0.819 176.835 176.117 -0.169 0.000 1.216 176 I CA 0.254 61.464 61.300 -0.149 0.000 1.438 176 I CB 0.206 38.108 38.000 -0.164 0.000 1.342 176 I HN 0.339 nan 8.210 nan 0.000 0.577 177 G N 5.817 114.512 108.800 -0.177 0.000 3.075 177 G HA2 0.478 4.439 3.960 0.002 0.000 0.253 177 G HA3 0.478 4.439 3.960 0.002 0.000 0.253 177 G C -1.854 172.833 174.900 -0.355 0.000 1.353 177 G CA -0.486 44.502 45.100 -0.187 0.000 1.051 177 G HN 0.551 nan 8.290 nan 0.000 0.553 178 Y N -0.281 120.032 120.300 0.022 0.000 2.446 178 Y HA 0.404 4.955 4.550 0.002 0.000 0.338 178 Y C -1.308 174.601 175.900 0.015 0.000 1.055 178 Y CA -1.983 56.127 58.100 0.016 0.000 1.101 178 Y CB 2.745 41.215 38.460 0.017 0.000 1.221 178 Y HN 0.296 nan 8.280 nan 0.000 0.460 179 P HA 0.012 nan 4.420 nan 0.000 0.245 179 P C 1.250 178.577 177.300 0.046 0.000 1.212 179 P CA 0.836 64.028 63.100 0.153 0.000 0.774 179 P CB 0.192 31.954 31.700 0.103 0.000 0.999 180 G N 1.701 110.484 108.800 -0.028 0.000 2.505 180 G HA2 -0.304 3.657 3.960 0.002 0.000 0.220 180 G HA3 -0.304 3.657 3.960 0.002 0.000 0.220 180 G C 1.623 176.446 174.900 -0.130 0.000 1.145 180 G CA 0.915 45.969 45.100 -0.077 0.000 0.761 180 G HN 0.383 nan 8.290 nan 0.000 0.571 181 A N -0.230 122.431 122.820 -0.267 0.000 2.206 181 A HA 0.427 4.748 4.320 0.002 0.000 0.211 181 A C 1.186 178.702 177.584 -0.114 0.000 1.158 181 A CA -0.116 51.739 52.037 -0.304 0.000 0.761 181 A CB -0.180 18.390 19.000 -0.717 0.000 0.801 181 A HN 0.341 nan 8.150 nan 0.000 0.473 182 L N -0.832 120.389 121.223 -0.004 0.000 2.461 182 L HA 0.043 4.384 4.340 0.002 0.000 0.272 182 L C 1.777 178.624 176.870 -0.039 0.000 1.197 182 L CA -0.317 54.554 54.840 0.051 0.000 0.836 182 L CB 0.828 42.929 42.059 0.070 0.000 1.105 182 L HN 0.089 nan 8.230 nan 0.000 0.477 183 V N 2.352 122.236 119.914 -0.050 0.000 2.594 183 V HA -0.192 3.929 4.120 0.002 0.000 0.253 183 V C 1.468 177.433 176.094 -0.214 0.000 1.069 183 V CA 1.798 64.038 62.300 -0.100 0.000 1.082 183 V CB -0.376 31.403 31.823 -0.073 0.000 0.680 183 V HN 0.812 nan 8.190 nan 0.000 0.469 184 N N 0.604 119.129 118.700 -0.291 0.000 2.276 184 N HA 0.308 5.049 4.740 0.002 0.000 0.212 184 N C -0.061 175.249 175.510 -0.334 0.000 1.127 184 N CA 0.701 53.385 53.050 -0.610 0.000 0.834 184 N CB 0.653 38.689 38.487 -0.752 0.000 1.014 184 N HN 0.517 nan 8.380 nan 0.000 0.491 185 A N -0.039 122.687 122.820 -0.157 0.000 2.355 185 A HA 0.563 4.884 4.320 0.002 0.000 0.317 185 A C -0.266 177.277 177.584 -0.069 0.000 1.094 185 A CA -0.540 51.460 52.037 -0.062 0.000 0.764 185 A CB 1.433 20.419 19.000 -0.023 0.000 1.230 185 A HN -0.042 nan 8.150 nan 0.000 0.448 186 V N 2.477 122.365 119.914 -0.045 0.000 2.372 186 V HA 0.430 4.551 4.120 0.002 0.000 0.261 186 V C 0.868 176.921 176.094 -0.067 0.000 1.055 186 V CA 0.052 62.310 62.300 -0.070 0.000 0.930 186 V CB 0.461 32.251 31.823 -0.056 0.000 1.031 186 V HN 1.031 nan 8.190 nan 0.000 0.479 187 A N 5.892 128.658 122.820 -0.091 0.000 2.354 187 A HA 0.627 4.948 4.320 0.002 0.000 0.281 187 A C -0.268 177.267 177.584 -0.082 0.000 1.174 187 A CA -0.284 51.704 52.037 -0.081 0.000 0.828 187 A CB 0.470 19.412 19.000 -0.097 0.000 1.099 187 A HN 0.646 nan 8.150 nan 0.000 0.516 188 V N 2.898 122.778 119.914 -0.057 0.000 2.370 188 V HA 0.562 4.683 4.120 0.002 0.000 0.283 188 V C 0.777 176.839 176.094 -0.055 0.000 1.023 188 V CA -0.333 61.935 62.300 -0.053 0.000 0.857 188 V CB 0.914 32.720 31.823 -0.027 0.000 0.985 188 V HN 1.112 nan 8.190 nan 0.000 0.443 189 A N 4.069 126.841 122.820 -0.080 0.000 2.304 189 A HA 0.838 5.159 4.320 0.002 0.000 0.271 189 A C 0.424 177.934 177.584 -0.123 0.000 1.091 189 A CA -0.040 51.937 52.037 -0.099 0.000 0.812 189 A CB 0.717 19.648 19.000 -0.115 0.000 1.056 189 A HN 1.302 nan 8.150 nan 0.000 0.489 190 A N 1.381 124.110 122.820 -0.152 0.000 2.276 190 A HA 0.614 4.935 4.320 0.002 0.000 0.316 190 A C -0.246 177.212 177.584 -0.210 0.000 1.229 190 A CA -0.430 51.517 52.037 -0.150 0.000 0.851 190 A CB 0.034 18.993 19.000 -0.068 0.000 1.165 190 A HN 0.761 nan 8.150 nan 0.000 0.513 191 L N 2.272 123.391 121.223 -0.174 0.000 2.379 191 L HA 0.459 4.800 4.340 0.002 0.000 0.269 191 L C 0.758 177.692 176.870 0.107 0.000 1.084 191 L CA -0.514 54.267 54.840 -0.099 0.000 0.802 191 L CB 1.253 43.170 42.059 -0.237 0.000 1.175 191 L HN 0.914 nan 8.230 nan 0.000 0.448 192 E N 0.734 120.984 120.200 0.084 0.000 2.249 192 E HA 0.199 4.550 4.350 0.002 0.000 0.263 192 E C -0.703 175.774 176.600 -0.205 0.000 0.950 192 E CA -0.910 55.513 56.400 0.040 0.000 0.827 192 E CB 1.277 30.965 29.700 -0.019 0.000 1.220 192 E HN 0.354 nan 8.360 nan 0.000 0.411 193 N N 0.826 119.093 118.700 -0.721 0.000 3.303 193 N HA 0.112 4.853 4.740 0.002 0.000 0.304 193 N C -1.545 173.769 175.510 -0.327 0.000 1.302 193 N CA 0.112 52.597 53.050 -0.941 0.000 1.213 193 N CB -0.239 37.278 38.487 -1.618 0.000 1.481 193 N HN 0.398 nan 8.380 nan 0.000 0.546 194 T N 1.954 116.440 114.554 -0.113 0.000 2.928 194 T HA 0.388 4.739 4.350 0.002 0.000 0.296 194 T C -0.274 174.375 174.700 -0.085 0.000 1.000 194 T CA -0.582 61.462 62.100 -0.094 0.000 0.989 194 T CB 1.240 70.062 68.868 -0.077 0.000 1.005 194 T HN -0.006 nan 8.240 nan 0.000 0.442 195 I N 3.530 124.009 120.570 -0.152 0.000 2.331 195 I HA 0.458 4.629 4.170 0.002 0.000 0.292 195 I C 0.151 176.204 176.117 -0.106 0.000 0.998 195 I CA -0.358 60.827 61.300 -0.192 0.000 1.267 195 I CB 1.307 39.162 38.000 -0.243 0.000 1.386 195 I HN 0.695 nan 8.210 nan 0.000 0.476 196 Q N 6.048 125.801 119.800 -0.077 0.000 2.309 196 Q HA 0.305 4.646 4.340 0.002 0.000 0.273 196 Q C -0.544 175.435 176.000 -0.035 0.000 1.040 196 Q CA -0.487 55.287 55.803 -0.049 0.000 0.834 196 Q CB 1.461 30.176 28.738 -0.038 0.000 1.345 196 Q HN 0.604 nan 8.270 nan 0.000 0.414 197 N N 2.273 120.955 118.700 -0.029 0.000 2.708 197 N HA -0.257 4.484 4.740 0.002 0.000 0.249 197 N C 0.534 176.032 175.510 -0.019 0.000 1.097 197 N CA 1.782 54.820 53.050 -0.019 0.000 0.710 197 N CB -1.431 37.050 38.487 -0.010 0.000 1.032 197 N HN 1.127 nan 8.380 nan 0.000 0.551 198 G N -2.241 106.537 108.800 -0.037 0.000 2.176 198 G HA2 -0.311 3.650 3.960 0.002 0.000 0.253 198 G HA3 -0.311 3.650 3.960 0.002 0.000 0.253 198 G C 0.198 175.067 174.900 -0.051 0.000 0.979 198 G CA 1.462 46.537 45.100 -0.042 0.000 0.641 198 G HN 1.296 nan 8.290 nan 0.000 0.530 199 T N -2.536 111.991 114.554 -0.044 0.000 2.887 199 T HA 0.665 5.016 4.350 0.002 0.000 0.292 199 T C 0.112 174.781 174.700 -0.051 0.000 1.087 199 T CA -0.944 61.150 62.100 -0.009 0.000 1.009 199 T CB 1.940 70.860 68.868 0.087 0.000 1.203 199 T HN 0.400 nan 8.240 nan 0.000 0.518 200 Y N 0.888 121.253 120.300 0.110 0.000 2.652 200 Y HA 0.304 4.855 4.550 0.002 0.000 0.344 200 Y C 1.382 177.290 175.900 0.012 0.000 1.254 200 Y CA 0.018 58.160 58.100 0.071 0.000 1.480 200 Y CB 0.475 39.012 38.460 0.128 0.000 1.345 200 Y HN 0.612 nan 8.280 nan 0.000 0.617 201 R N 1.363 121.949 120.500 0.143 0.000 2.460 201 R HA 0.559 4.900 4.340 0.002 0.000 0.303 201 R C -1.497 174.798 176.300 -0.008 0.000 0.968 201 R CA -0.749 55.372 56.100 0.036 0.000 0.889 201 R CB 0.878 31.175 30.300 -0.004 0.000 1.123 201 R HN 0.530 nan 8.270 nan 0.000 0.455 202 V N 3.805 123.688 119.914 -0.052 0.000 2.572 202 V HA 0.155 4.276 4.120 0.002 0.000 0.291 202 V C 0.673 176.661 176.094 -0.177 0.000 1.039 202 V CA -0.196 62.029 62.300 -0.124 0.000 1.055 202 V CB 0.940 32.689 31.823 -0.124 0.000 0.969 202 V HN 0.941 nan 8.190 nan 0.000 0.482 203 A N 3.494 126.132 122.820 -0.304 0.000 2.462 203 A HA 0.183 4.504 4.320 0.002 0.000 0.243 203 A C 1.126 178.456 177.584 -0.423 0.000 1.076 203 A CA -0.364 51.424 52.037 -0.414 0.000 0.773 203 A CB -0.029 18.509 19.000 -0.769 0.000 1.010 203 A HN 0.906 nan 8.150 nan 0.000 0.493 204 D N 1.452 121.718 120.400 -0.223 0.000 2.158 204 D HA -0.209 4.432 4.640 0.002 0.000 0.197 204 D C 1.397 177.636 176.300 -0.103 0.000 0.995 204 D CA 2.227 56.156 54.000 -0.119 0.000 0.846 204 D CB -0.384 40.404 40.800 -0.021 0.000 0.941 204 D HN 0.774 nan 8.370 nan 0.000 0.456 205 F N 0.506 120.447 119.950 -0.016 0.000 2.451 205 F HA 0.118 4.646 4.527 0.002 0.000 0.299 205 F C 1.147 176.931 175.800 -0.026 0.000 1.101 205 F CA -0.192 57.797 58.000 -0.018 0.000 1.436 205 F CB -0.855 38.137 39.000 -0.014 0.000 1.074 205 F HN -0.301 nan 8.300 nan 0.000 0.553 206 S N 1.161 116.604 115.700 -0.429 0.000 2.533 206 S HA 0.189 4.660 4.470 0.002 0.000 0.282 206 S C 0.372 174.920 174.600 -0.088 0.000 1.304 206 S CA -0.549 57.509 58.200 -0.236 0.000 1.063 206 S CB 0.042 63.007 63.200 -0.392 0.000 0.881 206 S HN 0.364 nan 8.310 nan 0.000 0.493 207 S N 3.802 119.487 115.700 -0.026 0.000 2.549 207 S HA 0.260 4.731 4.470 0.002 0.000 0.283 207 S C 0.181 174.725 174.600 -0.092 0.000 1.320 207 S CA -0.328 57.842 58.200 -0.050 0.000 1.058 207 S CB 0.266 63.441 63.200 -0.042 0.000 0.882 207 S HN 0.607 nan 8.310 nan 0.000 0.498 208 R N 1.431 121.863 120.500 -0.113 0.000 2.486 208 R HA 0.591 4.932 4.340 0.002 0.000 0.286 208 R C 1.005 177.192 176.300 -0.189 0.000 0.999 208 R CA -0.092 55.929 56.100 -0.132 0.000 0.993 208 R CB 0.553 30.780 30.300 -0.122 0.000 1.084 208 R HN 0.721 nan 8.270 nan 0.000 0.487 209 G N 0.639 109.344 108.800 -0.160 0.000 2.553 209 G HA2 0.093 4.054 3.960 0.002 0.000 0.278 209 G HA3 0.093 4.054 3.960 0.002 0.000 0.278 209 G C -0.632 174.111 174.900 -0.260 0.000 1.349 209 G CA -0.378 44.618 45.100 -0.174 0.000 1.037 209 G HN 0.505 nan 8.290 nan 0.000 0.508 210 H N -0.176 118.873 119.070 -0.037 0.000 2.473 210 H HA 0.204 4.761 4.556 0.002 0.000 0.327 210 H C 0.767 176.084 175.328 -0.020 0.000 1.105 210 H CA -0.336 55.697 56.048 -0.024 0.000 1.280 210 H CB 2.152 31.903 29.762 -0.018 0.000 1.450 210 H HN 0.480 nan 8.280 nan 0.000 0.492 211 K N 1.818 122.264 120.400 0.078 0.000 2.097 211 K HA -0.129 4.192 4.320 0.002 0.000 0.205 211 K C 1.949 178.575 176.600 0.043 0.000 1.050 211 K CA 1.072 57.381 56.287 0.037 0.000 0.938 211 K CB 0.136 32.649 32.500 0.022 0.000 0.718 211 K HN 0.563 nan 8.250 nan 0.000 0.442 212 R N 0.866 121.402 120.500 0.061 0.000 2.235 212 R HA -0.034 4.307 4.340 0.002 0.000 0.213 212 R C 1.249 177.567 176.300 0.029 0.000 1.059 212 R CA 1.613 57.734 56.100 0.035 0.000 0.997 212 R CB -0.377 29.939 30.300 0.027 0.000 0.884 212 R HN 0.089 nan 8.270 nan 0.000 0.462 213 T N -3.236 111.343 114.554 0.042 0.000 3.084 213 T HA 0.505 4.856 4.350 0.002 0.000 0.270 213 T C 0.531 175.248 174.700 0.029 0.000 1.008 213 T CA -0.208 61.912 62.100 0.033 0.000 0.900 213 T CB 0.666 69.555 68.868 0.035 0.000 1.084 213 T HN 0.303 nan 8.240 nan 0.000 0.538 214 A N 0.293 123.124 122.820 0.018 0.000 2.271 214 A HA 0.728 5.049 4.320 0.002 0.000 0.288 214 A C 1.521 179.081 177.584 -0.039 0.000 1.094 214 A CA 0.011 52.044 52.037 -0.007 0.000 0.828 214 A CB -0.347 18.645 19.000 -0.013 0.000 1.091 214 A HN 1.333 nan 8.150 nan 0.000 0.493 215 G N 0.337 109.075 108.800 -0.102 0.000 2.157 215 G HA2 -0.235 3.726 3.960 0.002 0.000 0.248 215 G HA3 -0.235 3.726 3.960 0.002 0.000 0.248 215 G C 0.157 174.976 174.900 -0.134 0.000 0.979 215 G CA 1.024 46.037 45.100 -0.145 0.000 0.650 215 G HN 1.210 nan 8.290 nan 0.000 0.529 216 D N -1.044 119.292 120.400 -0.107 0.000 2.398 216 D HA 0.177 4.818 4.640 0.002 0.000 0.210 216 D C 0.954 177.265 176.300 0.017 0.000 1.094 216 D CA -0.279 53.711 54.000 -0.017 0.000 0.839 216 D CB -0.452 40.358 40.800 0.016 0.000 0.963 216 D HN 0.651 nan 8.370 nan 0.000 0.506 217 Y N -0.406 119.758 120.300 -0.227 0.000 3.491 217 Y HA -0.225 4.326 4.550 0.002 0.000 0.215 217 Y C -0.613 175.197 175.900 -0.151 0.000 1.219 217 Y CA 0.254 57.972 58.100 -0.637 0.000 1.485 217 Y CB -1.690 36.361 38.460 -0.682 0.000 1.450 217 Y HN -0.014 nan 8.280 nan 0.000 0.603 218 V N 1.643 121.690 119.914 0.222 0.000 2.623 218 V HA 0.372 4.493 4.120 0.002 0.000 0.304 218 V C 0.046 176.286 176.094 0.243 0.000 1.054 218 V CA -1.185 61.265 62.300 0.250 0.000 0.882 218 V CB 2.048 33.945 31.823 0.123 0.000 1.002 218 V HN 0.014 nan 8.190 nan 0.000 0.424 219 I N 4.410 125.105 120.570 0.210 0.000 2.352 219 I HA 0.392 4.563 4.170 0.002 0.000 0.290 219 I C 0.224 176.367 176.117 0.042 0.000 1.036 219 I CA 0.001 61.353 61.300 0.087 0.000 1.336 219 I CB 1.104 39.097 38.000 -0.012 0.000 1.407 219 I HN 0.715 nan 8.210 nan 0.000 0.497 220 Q N 4.138 123.957 119.800 0.031 0.000 2.306 220 Q HA 0.388 4.729 4.340 0.002 0.000 0.269 220 Q C -0.162 175.837 176.000 -0.003 0.000 1.053 220 Q CA -0.894 54.916 55.803 0.012 0.000 0.879 220 Q CB 1.425 30.173 28.738 0.017 0.000 1.344 220 Q HN 0.335 nan 8.270 nan 0.000 0.464 221 K N 0.151 120.548 120.400 -0.005 0.000 2.504 221 K HA 0.096 4.417 4.320 0.002 0.000 0.278 221 K C 0.390 176.989 176.600 -0.002 0.000 1.025 221 K CA 1.388 57.676 56.287 0.001 0.000 1.093 221 K CB -0.424 32.090 32.500 0.024 0.000 0.873 221 K HN 0.784 nan 8.250 nan 0.000 0.483 222 G N 3.109 111.906 108.800 -0.004 0.000 2.176 222 G HA2 -0.181 3.780 3.960 0.002 0.000 0.232 222 G HA3 -0.181 3.780 3.960 0.002 0.000 0.232 222 G C -0.644 174.315 174.900 0.099 0.000 0.986 222 G CA 0.069 45.222 45.100 0.088 0.000 0.643 222 G HN 0.695 nan 8.290 nan 0.000 0.522 223 D N 0.604 121.013 120.400 0.014 0.000 2.198 223 D HA 0.523 5.163 4.640 0.002 0.000 0.245 223 D C 0.769 177.031 176.300 -0.064 0.000 1.079 223 D CA -0.317 53.678 54.000 -0.009 0.000 0.854 223 D CB 1.981 42.780 40.800 -0.000 0.000 1.148 223 D HN 0.118 nan 8.370 nan 0.000 0.456 224 V N 2.288 122.158 119.914 -0.072 0.000 2.740 224 V HA 0.009 4.130 4.120 0.002 0.000 0.303 224 V C 1.516 177.523 176.094 -0.146 0.000 1.054 224 V CA 0.428 62.668 62.300 -0.100 0.000 1.106 224 V CB 1.444 33.215 31.823 -0.086 0.000 0.957 224 V HN 0.636 nan 8.190 nan 0.000 0.486 225 E N 3.313 123.393 120.200 -0.201 0.000 2.280 225 E HA 0.298 4.649 4.350 0.002 0.000 0.197 225 E C 0.387 176.781 176.600 -0.343 0.000 0.913 225 E CA 0.146 56.315 56.400 -0.385 0.000 0.995 225 E CB 0.674 30.175 29.700 -0.333 0.000 0.991 225 E HN 0.747 nan 8.360 nan 0.000 0.484 226 I N -2.195 118.272 120.570 -0.171 0.000 3.191 226 I HA 0.590 4.761 4.170 0.002 0.000 0.313 226 I C -1.020 175.068 176.117 -0.049 0.000 1.193 226 I CA -1.112 60.147 61.300 -0.069 0.000 0.968 226 I CB 2.421 40.399 38.000 -0.036 0.000 1.262 226 I HN -0.205 nan 8.210 nan 0.000 0.456 227 S N 1.337 117.025 115.700 -0.021 0.000 2.532 227 S HA 0.962 5.433 4.470 0.002 0.000 0.301 227 S C -0.522 173.930 174.600 -0.247 0.000 1.083 227 S CA -0.497 57.629 58.200 -0.124 0.000 1.025 227 S CB 1.784 64.903 63.200 -0.135 0.000 1.056 227 S HN 1.009 nan 8.310 nan 0.000 0.494 228 A N 2.294 124.897 122.820 -0.362 0.000 2.609 228 A HA 0.853 5.174 4.320 0.002 0.000 0.291 228 A C -3.290 173.944 177.584 -0.584 0.000 1.096 228 A CA -1.936 49.784 52.037 -0.527 0.000 0.684 228 A CB 0.698 19.593 19.000 -0.176 0.000 1.282 228 A HN 0.495 nan 8.150 nan 0.000 0.412 229 P HA 0.257 nan 4.420 nan 0.000 0.263 229 P C 0.676 177.699 177.300 -0.462 0.000 1.195 229 P CA 1.079 63.701 63.100 -0.796 0.000 0.762 229 P CB 0.776 31.579 31.700 -1.494 0.000 0.799 230 G N 2.010 110.767 108.800 -0.071 0.000 3.040 230 G HA2 0.386 4.347 3.960 0.002 0.000 0.214 230 G HA3 0.386 4.347 3.960 0.002 0.000 0.214 230 G C 0.026 175.109 174.900 0.305 0.000 1.093 230 G CA 0.216 45.389 45.100 0.122 0.000 0.931 230 G HN 0.671 nan 8.290 nan 0.000 0.632 231 A N 0.309 123.374 122.820 0.407 0.000 2.305 231 A HA 0.756 5.077 4.320 0.002 0.000 0.322 231 A C 1.062 178.932 177.584 0.476 0.000 1.187 231 A CA 0.423 52.714 52.037 0.423 0.000 0.825 231 A CB 0.648 19.865 19.000 0.362 0.000 1.164 231 A HN 1.973 nan 8.150 nan 0.000 0.498 232 A N 1.472 124.489 122.820 0.328 0.000 2.610 232 A HA -0.057 4.264 4.320 0.002 0.000 0.299 232 A C 0.091 177.955 177.584 0.467 0.000 1.487 232 A CA 0.761 52.996 52.037 0.331 0.000 0.743 232 A CB -2.414 16.744 19.000 0.263 0.000 1.070 232 A HN 1.561 nan 8.150 nan 0.000 0.439 233 V N 1.210 121.341 119.914 0.362 0.000 2.364 233 V HA 0.404 4.525 4.120 0.002 0.000 0.272 233 V C 0.192 176.536 176.094 0.416 0.000 1.036 233 V CA -0.212 62.291 62.300 0.338 0.000 0.880 233 V CB 1.120 33.132 31.823 0.315 0.000 0.991 233 V HN 0.616 nan 8.190 nan 0.000 0.460 234 Y N 4.816 125.238 120.300 0.204 0.000 2.316 234 Y HA 0.615 5.166 4.550 0.001 0.000 0.331 234 Y C 0.405 176.313 175.900 0.013 0.000 1.083 234 Y CA 0.692 58.883 58.100 0.151 0.000 1.206 234 Y CB 1.358 39.878 38.460 0.101 0.000 1.195 234 Y HN 0.699 nan 8.280 nan 0.000 0.497 235 S N 2.343 117.744 115.700 -0.498 0.000 2.703 235 S HA 0.412 4.883 4.470 0.002 0.000 0.273 235 S C -1.039 173.288 174.600 -0.455 0.000 1.178 235 S CA -0.403 57.455 58.200 -0.571 0.000 0.838 235 S CB 0.431 63.050 63.200 -0.969 0.000 1.178 235 S HN 0.892 nan 8.310 nan 0.000 0.494 236 T N 0.405 114.744 114.554 -0.357 0.000 2.903 236 T HA 0.351 4.702 4.350 0.002 0.000 0.314 236 T C -0.330 174.323 174.700 -0.078 0.000 1.078 236 T CA -0.202 61.632 62.100 -0.444 0.000 1.114 236 T CB 0.308 68.691 68.868 -0.808 0.000 0.987 236 T HN 0.544 nan 8.240 nan 0.000 0.548 237 W N 3.253 124.376 121.300 -0.296 0.000 2.975 237 W HA 0.375 5.035 4.660 0.001 0.000 0.342 237 W C 0.533 177.014 176.519 -0.063 0.000 1.168 237 W CA -1.644 55.650 57.345 -0.085 0.000 1.141 237 W CB 1.782 31.188 29.460 -0.089 0.000 1.445 237 W HN 0.743 nan 8.180 nan 0.000 0.560 238 F N 0.709 120.407 119.950 -0.420 0.000 2.333 238 F HA -0.161 4.367 4.527 0.002 0.000 0.300 238 F C 1.821 177.566 175.800 -0.092 0.000 1.083 238 F CA 1.679 59.506 58.000 -0.289 0.000 1.395 238 F CB -0.572 38.163 39.000 -0.440 0.000 1.056 238 F HN 0.125 nan 8.300 nan 0.000 0.529 239 D N -0.281 119.525 120.400 -0.990 0.000 2.363 239 D HA 0.125 4.766 4.640 0.002 0.000 0.226 239 D C 1.931 178.069 176.300 -0.269 0.000 1.020 239 D CA 0.726 54.342 54.000 -0.641 0.000 0.892 239 D CB -0.327 40.090 40.800 -0.638 0.000 0.900 239 D HN 0.533 nan 8.370 nan 0.000 0.531 240 G N -1.060 107.631 108.800 -0.182 0.000 2.175 240 G HA2 -0.167 3.794 3.960 0.002 0.000 0.244 240 G HA3 -0.167 3.794 3.960 0.002 0.000 0.244 240 G C 0.648 175.265 174.900 -0.471 0.000 0.982 240 G CA 0.212 45.111 45.100 -0.335 0.000 0.641 240 G HN 0.812 nan 8.290 nan 0.000 0.527 241 G N -0.979 107.667 108.800 -0.257 0.000 2.945 241 G HA2 0.704 4.665 3.960 0.002 0.000 0.156 241 G HA3 0.704 4.665 3.960 0.002 0.000 0.156 241 G C -0.446 174.129 174.900 -0.541 0.000 1.375 241 G CA -0.545 44.384 45.100 -0.286 0.000 1.039 241 G HN 0.458 nan 8.290 nan 0.000 0.586 242 Y N -1.710 118.613 120.300 0.038 0.000 2.644 242 Y HA 0.706 5.257 4.550 0.001 0.000 0.338 242 Y C 0.230 175.973 175.900 -0.261 0.000 1.119 242 Y CA -0.497 57.501 58.100 -0.171 0.000 1.060 242 Y CB 2.253 40.446 38.460 -0.446 0.000 1.294 242 Y HN 0.787 nan 8.280 nan 0.000 0.472 243 A N 0.045 122.733 122.820 -0.219 0.000 2.605 243 A HA 0.759 5.080 4.320 0.002 0.000 0.294 243 A C -1.555 175.995 177.584 -0.057 0.000 1.062 243 A CA -0.780 51.064 52.037 -0.322 0.000 0.682 243 A CB 1.305 19.710 19.000 -0.992 0.000 1.278 243 A HN 0.547 nan 8.150 nan 0.000 0.410 244 T N 2.229 116.775 114.554 -0.013 0.000 2.791 244 T HA 0.649 5.000 4.350 0.002 0.000 0.288 244 T C -0.124 174.581 174.700 0.009 0.000 0.999 244 T CA -0.030 62.154 62.100 0.141 0.000 0.952 244 T CB 0.027 69.016 68.868 0.200 0.000 0.938 244 T HN 0.929 nan 8.240 nan 0.000 0.444 245 I N -0.842 119.719 120.570 -0.015 0.000 3.174 245 I HA 0.880 5.051 4.170 0.002 0.000 0.313 245 I C -0.794 175.291 176.117 -0.054 0.000 1.155 245 I CA -1.120 60.107 61.300 -0.122 0.000 0.977 245 I CB 2.477 40.308 38.000 -0.281 0.000 1.248 245 I HN 0.329 nan 8.210 nan 0.000 0.453 246 S N 0.443 116.083 115.700 -0.100 0.000 2.526 246 S HA 0.967 5.438 4.470 0.002 0.000 0.293 246 S C -0.298 174.146 174.600 -0.261 0.000 1.092 246 S CA -0.481 57.677 58.200 -0.071 0.000 0.980 246 S CB 1.739 64.901 63.200 -0.063 0.000 1.048 246 S HN 1.274 nan 8.310 nan 0.000 0.483 247 G N 0.382 109.119 108.800 -0.105 0.000 2.377 247 G HA2 0.350 4.311 3.960 0.002 0.000 0.297 247 G HA3 0.350 4.311 3.960 0.002 0.000 0.297 247 G C 0.335 175.363 174.900 0.214 0.000 1.547 247 G CA -0.073 44.944 45.100 -0.138 0.000 0.833 247 G HN 0.646 nan 8.290 nan 0.000 0.583 248 T N -1.694 113.037 114.554 0.295 0.000 2.977 248 T HA -0.046 4.305 4.350 0.002 0.000 0.271 248 T C 2.289 177.040 174.700 0.085 0.000 1.105 248 T CA 2.120 64.328 62.100 0.181 0.000 1.116 248 T CB -0.100 68.848 68.868 0.134 0.000 0.878 248 T HN 0.403 nan 8.240 nan 0.000 0.509 249 S N 1.248 116.972 115.700 0.041 0.000 2.419 249 S HA -0.012 4.459 4.470 0.002 0.000 0.235 249 S C 1.758 176.390 174.600 0.052 0.000 1.019 249 S CA 1.314 59.522 58.200 0.013 0.000 0.982 249 S CB -0.401 62.759 63.200 -0.066 0.000 0.789 249 S HN 0.389 nan 8.310 nan 0.000 0.490 250 M N 0.620 120.269 119.600 0.081 0.000 2.388 250 M HA 0.255 4.736 4.480 0.002 0.000 0.265 250 M C 2.125 178.565 176.300 0.235 0.000 1.088 250 M CA 0.706 56.103 55.300 0.163 0.000 1.134 250 M CB -0.716 31.985 32.600 0.168 0.000 1.384 250 M HN 0.280 nan 8.290 nan 0.000 0.447 251 A N -1.155 121.751 122.820 0.143 0.000 1.872 251 A HA -0.105 4.216 4.320 0.002 0.000 0.214 251 A C 2.346 179.998 177.584 0.113 0.000 1.187 251 A CA 1.860 53.947 52.037 0.084 0.000 0.614 251 A CB -1.132 17.862 19.000 -0.010 0.000 0.826 251 A HN 0.411 nan 8.150 nan 0.000 0.442 252 S N 0.141 115.888 115.700 0.078 0.000 2.368 252 S HA -0.128 4.343 4.470 0.002 0.000 0.226 252 S C -0.089 174.549 174.600 0.062 0.000 1.044 252 S CA 1.961 60.193 58.200 0.054 0.000 1.062 252 S CB -0.849 62.373 63.200 0.037 0.000 0.931 252 S HN 0.499 nan 8.310 nan 0.000 0.440 253 P HA -0.045 nan 4.420 nan 0.000 0.223 253 P C 0.575 177.864 177.300 -0.018 0.000 1.151 253 P CA 1.302 64.406 63.100 0.006 0.000 0.787 253 P CB -0.289 31.396 31.700 -0.025 0.000 0.788 254 H N 0.706 119.778 119.070 0.004 0.000 2.319 254 H HA -0.045 4.512 4.556 0.002 0.000 0.299 254 H C 2.244 177.586 175.328 0.022 0.000 1.092 254 H CA 2.220 58.273 56.048 0.008 0.000 1.302 254 H CB -0.779 28.968 29.762 -0.025 0.000 1.373 254 H HN 0.098 nan 8.280 nan 0.000 0.497 255 A N 0.660 123.566 122.820 0.144 0.000 1.930 255 A HA -0.083 4.238 4.320 0.002 0.000 0.217 255 A C 2.499 180.110 177.584 0.044 0.000 1.175 255 A CA 1.484 53.568 52.037 0.079 0.000 0.627 255 A CB -0.999 18.030 19.000 0.048 0.000 0.815 255 A HN 0.477 nan 8.150 nan 0.000 0.443 256 A N -0.432 122.408 122.820 0.034 0.000 1.898 256 A HA 0.157 4.478 4.320 0.002 0.000 0.216 256 A C 2.402 179.998 177.584 0.019 0.000 1.181 256 A CA 1.837 53.885 52.037 0.018 0.000 0.620 256 A CB -1.357 17.646 19.000 0.004 0.000 0.819 256 A HN 0.696 nan 8.150 nan 0.000 0.442 257 G N -0.126 108.684 108.800 0.016 0.000 2.421 257 G HA2 -0.171 3.790 3.960 0.002 0.000 0.216 257 G HA3 -0.171 3.790 3.960 0.002 0.000 0.216 257 G C 1.489 176.412 174.900 0.038 0.000 1.171 257 G CA 1.238 46.351 45.100 0.022 0.000 0.775 257 G HN 0.465 nan 8.290 nan 0.000 0.543 258 L N 1.443 122.689 121.223 0.038 0.000 2.046 258 L HA 0.117 4.458 4.340 0.002 0.000 0.208 258 L C 3.094 179.968 176.870 0.007 0.000 1.077 258 L CA 2.131 56.977 54.840 0.010 0.000 0.747 258 L CB -0.791 41.273 42.059 0.009 0.000 0.896 258 L HN 0.248 nan 8.230 nan 0.000 0.432 259 A N -0.544 122.285 122.820 0.015 0.000 1.908 259 A HA -0.168 4.153 4.320 0.002 0.000 0.218 259 A C 2.448 180.087 177.584 0.093 0.000 1.181 259 A CA 2.034 54.078 52.037 0.011 0.000 0.627 259 A CB -1.186 17.815 19.000 0.001 0.000 0.818 259 A HN 0.580 nan 8.150 nan 0.000 0.445 260 A N -0.483 122.400 122.820 0.105 0.000 1.898 260 A HA -0.137 4.184 4.320 0.002 0.000 0.216 260 A C 2.127 179.776 177.584 0.108 0.000 1.181 260 A CA 1.937 54.051 52.037 0.129 0.000 0.620 260 A CB -0.437 18.590 19.000 0.045 0.000 0.819 260 A HN 0.558 nan 8.150 nan 0.000 0.442 261 K N -0.274 120.165 120.400 0.066 0.000 2.057 261 K HA -0.104 4.217 4.320 0.002 0.000 0.207 261 K C 1.793 178.422 176.600 0.048 0.000 1.049 261 K CA 1.633 57.949 56.287 0.047 0.000 0.931 261 K CB -0.312 32.197 32.500 0.014 0.000 0.714 261 K HN 0.511 nan 8.250 nan 0.000 0.440 262 I N -0.385 120.209 120.570 0.040 0.000 2.179 262 I HA -0.280 3.891 4.170 0.002 0.000 0.242 262 I C 2.240 178.420 176.117 0.106 0.000 1.088 262 I CA 0.899 62.216 61.300 0.027 0.000 1.357 262 I CB -0.353 37.630 38.000 -0.029 0.000 1.051 262 I HN 0.409 nan 8.210 nan 0.000 0.409 263 W N 1.690 122.962 121.300 -0.045 0.000 2.363 263 W HA -0.154 4.507 4.660 0.001 0.000 0.296 263 W C 2.618 179.111 176.519 -0.043 0.000 1.212 263 W CA 1.553 58.868 57.345 -0.049 0.000 1.260 263 W CB -0.499 28.922 29.460 -0.065 0.000 1.131 263 W HN 0.136 nan 8.180 nan 0.000 0.530 264 A N -0.405 122.527 122.820 0.187 0.000 2.019 264 A HA -0.196 4.125 4.320 0.002 0.000 0.219 264 A C 1.806 179.429 177.584 0.064 0.000 1.164 264 A CA 1.356 53.433 52.037 0.067 0.000 0.644 264 A CB -0.441 18.582 19.000 0.037 0.000 0.805 264 A HN 0.239 nan 8.150 nan 0.000 0.449 265 Q N -0.220 119.627 119.800 0.079 0.000 2.424 265 Q HA 0.122 4.463 4.340 0.002 0.000 0.204 265 Q C 0.035 176.073 176.000 0.064 0.000 0.933 265 Q CA 0.585 56.420 55.803 0.054 0.000 0.929 265 Q CB 0.226 28.985 28.738 0.035 0.000 1.037 265 Q HN 0.484 nan 8.270 nan 0.000 0.511 266 S N 1.643 117.410 115.700 0.112 0.000 2.128 266 S HA 0.200 4.671 4.470 0.002 0.000 0.157 266 S C -2.031 172.695 174.600 0.211 0.000 1.650 266 S CA -0.813 57.460 58.200 0.122 0.000 1.269 266 S CB 1.232 64.487 63.200 0.090 0.000 1.227 266 S HN 0.085 nan 8.310 nan 0.000 0.405 267 P HA -0.011 nan 4.420 nan 0.000 0.228 267 P C 0.946 178.284 177.300 0.062 0.000 1.151 267 P CA 0.655 63.786 63.100 0.051 0.000 0.770 267 P CB 0.128 31.809 31.700 -0.031 0.000 0.786 268 A N -0.660 122.223 122.820 0.106 0.000 2.267 268 A HA 0.480 4.801 4.320 0.002 0.000 0.213 268 A C 1.310 178.988 177.584 0.157 0.000 1.192 268 A CA 0.151 52.246 52.037 0.097 0.000 0.851 268 A CB -0.644 18.387 19.000 0.052 0.000 0.881 268 A HN 0.242 nan 8.150 nan 0.000 0.494 269 A N 0.987 123.941 122.820 0.223 0.000 2.507 269 A HA 0.445 4.766 4.320 0.002 0.000 0.235 269 A C 0.996 178.737 177.584 0.261 0.000 1.070 269 A CA 0.464 52.599 52.037 0.164 0.000 0.768 269 A CB -0.151 18.876 19.000 0.046 0.000 1.011 269 A HN 1.053 nan 8.150 nan 0.000 0.502 270 S N 1.212 116.946 115.700 0.057 0.000 2.669 270 S HA 0.219 4.690 4.470 0.002 0.000 0.270 270 S C 1.182 175.652 174.600 -0.216 0.000 1.225 270 S CA -0.180 58.042 58.200 0.037 0.000 0.991 270 S CB 0.652 63.827 63.200 -0.040 0.000 0.987 270 S HN 0.884 nan 8.310 nan 0.000 0.552 271 N N 1.209 119.781 118.700 -0.214 0.000 2.094 271 N HA -0.161 4.580 4.740 0.002 0.000 0.191 271 N C 1.461 176.729 175.510 -0.404 0.000 1.023 271 N CA 1.771 54.526 53.050 -0.491 0.000 0.857 271 N CB -1.501 36.766 38.487 -0.367 0.000 1.013 271 N HN 0.427 nan 8.380 nan 0.000 0.426 272 V N 1.563 121.310 119.914 -0.277 0.000 2.343 272 V HA -0.192 3.929 4.120 0.002 0.000 0.247 272 V C 1.891 177.902 176.094 -0.139 0.000 1.051 272 V CA 2.032 64.251 62.300 -0.136 0.000 1.036 272 V CB -0.635 31.149 31.823 -0.064 0.000 0.654 272 V HN 0.196 nan 8.190 nan 0.000 0.451 273 D N 0.274 120.569 120.400 -0.175 0.000 2.123 273 D HA -0.139 4.502 4.640 0.002 0.000 0.196 273 D C 2.170 178.332 176.300 -0.230 0.000 0.992 273 D CA 1.415 55.316 54.000 -0.165 0.000 0.833 273 D CB -0.313 40.398 40.800 -0.148 0.000 0.954 273 D HN 0.353 nan 8.370 nan 0.000 0.455 274 V N 0.821 120.488 119.914 -0.412 0.000 2.453 274 V HA -0.168 3.953 4.120 0.002 0.000 0.247 274 V C 2.551 178.475 176.094 -0.284 0.000 1.048 274 V CA 1.289 63.313 62.300 -0.461 0.000 1.049 274 V CB -0.422 30.852 31.823 -0.915 0.000 0.672 274 V HN 0.109 nan 8.190 nan 0.000 0.457 275 R N 0.484 120.836 120.500 -0.245 0.000 2.091 275 R HA -0.148 4.193 4.340 0.002 0.000 0.238 275 R C 2.322 178.582 176.300 -0.067 0.000 1.136 275 R CA 1.830 57.857 56.100 -0.123 0.000 0.959 275 R CB -0.710 29.559 30.300 -0.052 0.000 0.856 275 R HN 0.532 nan 8.270 nan 0.000 0.437 276 G N 0.184 108.949 108.800 -0.058 0.000 2.422 276 G HA2 -0.303 3.658 3.960 0.002 0.000 0.218 276 G HA3 -0.303 3.658 3.960 0.002 0.000 0.218 276 G C 1.284 176.178 174.900 -0.010 0.000 1.146 276 G CA 0.858 45.953 45.100 -0.008 0.000 0.769 276 G HN 0.395 nan 8.290 nan 0.000 0.547 277 E N 0.520 120.686 120.200 -0.056 0.000 2.072 277 E HA -0.021 4.330 4.350 0.002 0.000 0.191 277 E C 2.498 179.081 176.600 -0.028 0.000 0.985 277 E CA 0.625 56.996 56.400 -0.049 0.000 0.801 277 E CB -0.447 29.204 29.700 -0.081 0.000 0.750 277 E HN 0.427 nan 8.360 nan 0.000 0.452 278 L N 0.178 121.376 121.223 -0.043 0.000 2.042 278 L HA -0.257 4.084 4.340 0.002 0.000 0.210 278 L C 2.728 179.619 176.870 0.034 0.000 1.076 278 L CA 1.758 56.587 54.840 -0.019 0.000 0.749 278 L CB -0.474 41.558 42.059 -0.045 0.000 0.893 278 L HN 0.258 nan 8.230 nan 0.000 0.432 279 Q N -0.866 118.970 119.800 0.060 0.000 2.050 279 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 279 Q C 2.205 178.372 176.000 0.277 0.000 0.980 279 Q CA 2.113 58.049 55.803 0.220 0.000 0.840 279 Q CB -0.232 28.686 28.738 0.300 0.000 0.898 279 Q HN 0.478 nan 8.270 nan 0.000 0.424 280 T N 0.618 115.253 114.554 0.135 0.000 2.674 280 T HA -0.150 4.201 4.350 0.002 0.000 0.265 280 T C 1.725 176.458 174.700 0.054 0.000 1.039 280 T CA 1.189 63.330 62.100 0.067 0.000 1.150 280 T CB -0.159 68.718 68.868 0.015 0.000 0.864 280 T HN 0.243 nan 8.240 nan 0.000 0.427 281 R N 0.847 121.370 120.500 0.040 0.000 2.091 281 R HA -0.024 4.317 4.340 0.002 0.000 0.238 281 R C 2.810 179.143 176.300 0.056 0.000 1.136 281 R CA 1.333 57.443 56.100 0.018 0.000 0.959 281 R CB -0.519 29.774 30.300 -0.012 0.000 0.856 281 R HN 0.376 nan 8.270 nan 0.000 0.437 282 A N 0.659 123.550 122.820 0.119 0.000 1.902 282 A HA -0.150 4.171 4.320 0.002 0.000 0.217 282 A C 2.229 179.944 177.584 0.219 0.000 1.181 282 A CA 1.762 53.911 52.037 0.187 0.000 0.623 282 A CB -0.461 18.677 19.000 0.230 0.000 0.818 282 A HN 0.237 nan 8.150 nan 0.000 0.443 283 S N -0.433 115.409 115.700 0.236 0.000 2.399 283 S HA -0.143 4.328 4.470 0.002 0.000 0.231 283 S C 1.888 176.537 174.600 0.081 0.000 1.022 283 S CA 1.522 59.836 58.200 0.190 0.000 0.983 283 S CB -0.609 62.597 63.200 0.011 0.000 0.803 283 S HN 0.929 nan 8.310 nan 0.000 0.480 284 V N -0.139 119.802 119.914 0.045 0.000 3.217 284 V HA 0.183 4.304 4.120 0.002 0.000 0.264 284 V C 0.216 176.333 176.094 0.038 0.000 1.135 284 V CA 0.824 63.134 62.300 0.018 0.000 1.142 284 V CB -0.432 31.386 31.823 -0.009 0.000 0.754 284 V HN 0.273 nan 8.190 nan 0.000 0.484 285 N N 2.232 120.976 118.700 0.073 0.000 2.914 285 N HA 0.219 4.960 4.740 0.002 0.000 0.304 285 N C -0.581 175.023 175.510 0.157 0.000 1.727 285 N CA -0.206 52.900 53.050 0.095 0.000 0.986 285 N CB 0.378 38.901 38.487 0.060 0.000 1.297 285 N HN 0.467 nan 8.380 nan 0.000 0.490 286 D N 1.405 121.887 120.400 0.137 0.000 2.520 286 D HA -0.050 4.591 4.640 0.002 0.000 0.243 286 D C 0.137 176.520 176.300 0.137 0.000 1.160 286 D CA 0.294 54.381 54.000 0.146 0.000 0.877 286 D CB 0.706 41.576 40.800 0.117 0.000 1.150 286 D HN 0.205 nan 8.370 nan 0.000 0.494 287 I N 5.517 126.171 120.570 0.140 0.000 2.395 287 I HA 0.048 4.219 4.170 0.002 0.000 0.289 287 I C 1.116 177.275 176.117 0.071 0.000 1.023 287 I CA -0.179 61.193 61.300 0.120 0.000 1.350 287 I CB 1.318 39.385 38.000 0.112 0.000 1.409 287 I HN 0.499 nan 8.210 nan 0.000 0.507 288 L N 5.160 126.416 121.223 0.056 0.000 3.016 288 L HA 0.149 4.490 4.340 0.002 0.000 0.267 288 L C 0.241 177.119 176.870 0.014 0.000 1.182 288 L CA 0.079 54.937 54.840 0.031 0.000 0.997 288 L CB 0.265 42.340 42.059 0.028 0.000 1.354 288 L HN 0.665 nan 8.230 nan 0.000 0.569 289 S N -0.827 114.881 115.700 0.013 0.000 2.569 289 S HA 0.909 5.380 4.470 0.002 0.000 0.280 289 S C -0.226 174.365 174.600 -0.015 0.000 1.111 289 S CA -0.296 57.902 58.200 -0.004 0.000 0.887 289 S CB 2.682 65.878 63.200 -0.006 0.000 1.095 289 S HN 0.253 nan 8.310 nan 0.000 0.476 290 G N 1.400 110.184 108.800 -0.028 0.000 2.539 290 G HA2 0.047 4.008 3.960 0.002 0.000 0.686 290 G HA3 0.047 4.008 3.960 0.002 0.000 0.686 290 G C -1.461 173.413 174.900 -0.043 0.000 1.258 290 G CA -1.253 43.820 45.100 -0.045 0.000 0.846 290 G HN 0.871 nan 8.290 nan 0.000 0.647 291 N N 0.695 119.365 118.700 -0.050 0.000 2.411 291 N HA 0.389 5.130 4.740 0.002 0.000 0.261 291 N C 1.249 176.733 175.510 -0.045 0.000 1.248 291 N CA 1.222 54.246 53.050 -0.043 0.000 0.885 291 N CB 0.830 39.291 38.487 -0.044 0.000 1.062 291 N HN 1.312 nan 8.380 nan 0.000 0.471 292 S N -1.808 113.871 115.700 -0.036 0.000 3.084 292 S HA -0.220 4.251 4.470 0.002 0.000 0.277 292 S C 0.270 174.850 174.600 -0.033 0.000 1.295 292 S CA 0.916 59.095 58.200 -0.035 0.000 1.170 292 S CB -1.560 61.614 63.200 -0.043 0.000 1.412 292 S HN 0.929 nan 8.310 nan 0.000 0.669 293 A N 0.740 123.542 122.820 -0.030 0.000 2.340 293 A HA 0.798 5.119 4.320 0.002 0.000 0.268 293 A C 0.825 178.402 177.584 -0.012 0.000 1.100 293 A CA 0.502 52.527 52.037 -0.021 0.000 0.803 293 A CB 0.874 19.864 19.000 -0.016 0.000 1.043 293 A HN 1.319 nan 8.150 nan 0.000 0.488 294 G N -0.422 108.375 108.800 -0.006 0.000 2.570 294 G HA2 0.484 4.445 3.960 0.002 0.000 0.310 294 G HA3 0.484 4.445 3.960 0.002 0.000 0.310 294 G C -0.636 174.270 174.900 0.010 0.000 1.266 294 G CA -0.256 44.844 45.100 -0.000 0.000 0.825 294 G HN 0.885 nan 8.290 nan 0.000 0.483 295 S N 0.196 115.904 115.700 0.013 0.000 2.552 295 S HA 0.470 4.941 4.470 0.002 0.000 0.289 295 S C 1.018 175.634 174.600 0.027 0.000 1.304 295 S CA 1.150 59.367 58.200 0.027 0.000 1.063 295 S CB 0.306 63.521 63.200 0.025 0.000 0.848 295 S HN 2.262 nan 8.310 nan 0.000 0.499 296 G N 2.912 111.751 108.800 0.065 0.000 2.593 296 G HA2 -0.218 3.743 3.960 0.002 0.000 0.237 296 G HA3 -0.218 3.743 3.960 0.002 0.000 0.237 296 G C -0.659 174.172 174.900 -0.115 0.000 1.312 296 G CA -0.070 45.072 45.100 0.068 0.000 0.896 296 G HN 0.810 nan 8.290 nan 0.000 0.574 297 D N 1.445 121.550 120.400 -0.492 0.000 2.339 297 D HA 0.490 5.131 4.640 0.002 0.000 0.256 297 D C 0.291 176.464 176.300 -0.212 0.000 1.214 297 D CA 0.490 54.163 54.000 -0.545 0.000 0.877 297 D CB 0.250 40.371 40.800 -1.131 0.000 1.111 297 D HN 0.731 nan 8.370 nan 0.000 0.478 298 D N 0.959 121.306 120.400 -0.089 0.000 2.531 298 D HA 0.221 4.862 4.640 0.002 0.000 0.244 298 D C 1.345 177.622 176.300 -0.038 0.000 1.090 298 D CA -0.835 53.132 54.000 -0.055 0.000 0.989 298 D CB 0.582 41.358 40.800 -0.040 0.000 1.433 298 D HN 0.329 nan 8.370 nan 0.000 0.492 299 I N -2.859 117.685 120.570 -0.043 0.000 2.830 299 I HA 0.120 4.291 4.170 0.002 0.000 0.263 299 I C 1.631 177.708 176.117 -0.066 0.000 1.230 299 I CA 0.684 61.951 61.300 -0.054 0.000 1.480 299 I CB -0.220 37.741 38.000 -0.064 0.000 1.095 299 I HN 0.377 nan 8.210 nan 0.000 0.455 300 A N 1.765 124.549 122.820 -0.059 0.000 1.903 300 A HA -0.036 4.285 4.320 0.002 0.000 0.213 300 A C 2.307 179.849 177.584 -0.070 0.000 1.185 300 A CA 1.504 53.498 52.037 -0.071 0.000 0.628 300 A CB -0.439 18.522 19.000 -0.064 0.000 0.830 300 A HN 0.603 nan 8.150 nan 0.000 0.446 301 S N -2.762 112.912 115.700 -0.042 0.000 2.733 301 S HA 0.464 4.935 4.470 0.002 0.000 0.247 301 S C 1.266 175.867 174.600 0.002 0.000 1.043 301 S CA 1.055 59.239 58.200 -0.026 0.000 1.066 301 S CB -0.373 62.828 63.200 0.002 0.000 1.045 301 S HN 1.863 nan 8.310 nan 0.000 0.586 302 G N 2.545 111.346 108.800 0.002 0.000 2.611 302 G HA2 -0.343 3.618 3.960 0.002 0.000 0.301 302 G HA3 -0.343 3.618 3.960 0.002 0.000 0.301 302 G C 0.355 175.383 174.900 0.213 0.000 1.233 302 G CA 0.626 45.758 45.100 0.053 0.000 0.993 302 G HN 0.359 nan 8.290 nan 0.000 0.553 303 F N 2.509 122.447 119.950 -0.020 0.000 2.456 303 F HA 0.403 4.931 4.527 0.001 0.000 0.298 303 F C 2.054 177.934 175.800 0.135 0.000 1.104 303 F CA 1.739 59.782 58.000 0.072 0.000 1.435 303 F CB -0.774 38.343 39.000 0.195 0.000 1.078 303 F HN 1.497 nan 8.300 nan 0.000 0.546 304 G N -0.892 108.078 108.800 0.284 0.000 2.291 304 G HA2 0.021 3.982 3.960 0.002 0.000 0.249 304 G HA3 0.021 3.982 3.960 0.002 0.000 0.249 304 G C -1.492 173.565 174.900 0.261 0.000 1.340 304 G CA -0.854 44.390 45.100 0.241 0.000 1.017 304 G HN 0.074 nan 8.290 nan 0.000 0.470 305 F N 2.217 122.216 119.950 0.082 0.000 2.359 305 F HA 0.626 5.154 4.527 0.002 0.000 0.369 305 F C 0.641 176.465 175.800 0.039 0.000 1.084 305 F CA -0.555 57.475 58.000 0.049 0.000 1.096 305 F CB 0.614 39.656 39.000 0.071 0.000 1.335 305 F HN 0.852 nan 8.300 nan 0.000 0.457 306 A N 6.952 129.935 122.820 0.273 0.000 2.488 306 A HA 0.357 4.678 4.320 0.002 0.000 0.249 306 A C -0.600 176.928 177.584 -0.093 0.000 1.083 306 A CA 0.029 52.101 52.037 0.058 0.000 0.768 306 A CB 0.427 19.465 19.000 0.064 0.000 1.017 306 A HN 0.879 nan 8.150 nan 0.000 0.496 307 K N 1.679 121.942 120.400 -0.229 0.000 2.378 307 K HA 0.471 4.792 4.320 0.002 0.000 0.244 307 K C 0.706 177.171 176.600 -0.225 0.000 1.039 307 K CA -1.000 55.098 56.287 -0.315 0.000 0.863 307 K CB 1.689 33.927 32.500 -0.436 0.000 1.326 307 K HN 0.252 nan 8.250 nan 0.000 0.460 308 V N 0.298 120.041 119.914 -0.284 0.000 2.358 308 V HA -0.209 3.912 4.120 0.002 0.000 0.246 308 V C 0.845 176.823 176.094 -0.195 0.000 1.047 308 V CA 1.580 63.696 62.300 -0.307 0.000 1.035 308 V CB -0.591 30.888 31.823 -0.575 0.000 0.658 308 V HN 0.803 nan 8.190 nan 0.000 0.452 309 Q N 0.000 119.700 119.800 -0.166 0.000 2.315 309 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 309 Q CA 0.000 55.741 55.803 -0.103 0.000 1.022 309 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 309 Q HN 0.000 nan 8.270 nan 0.000 0.481