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 1akm_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFYHKHFLK LLDFTPAELN SLLQLAAKLK ADKKSGKEEA KLTGKNIALI DATA SEQUENCE FEKDSTRTRC SFEVAAYDQG ARVTYLGPSG SQIGHKESIK DTARVLGRMY DATA SEQUENCE DGIQYRGYGQ EIVETLAEYA SVPVWNGLTN EFHPTQLLAD LLTMQEHLPG DATA SEQUENCE KAFNEMTLVY AGDARNNMGN SMLEAAALTG LDLRLVAPQA CWPEAALVTE DATA SEQUENCE CRALAQQNGG NITLTEDVAK GVEGADFIYT DVWVXXXXXX XXXXXRIALL DATA SEQUENCE REYQVNSKMM QLTGNPEVKF LHCLPAFHDD QTTLGKKMAE EFGLHGGMEV DATA SEQUENCE TDEVFESAAS IVFDQAENRM HTIKAVMVAT LSK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.467 174.600 -0.222 0.000 1.055 1 S CA 0.000 58.115 58.200 -0.142 0.000 1.107 1 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 2 G N 3.129 111.860 108.800 -0.116 0.000 2.487 2 G HA2 -0.028 3.933 3.960 0.001 0.000 0.265 2 G HA3 -0.028 3.933 3.960 0.001 0.000 0.265 2 G C 0.395 175.291 174.900 -0.006 0.000 0.661 2 G CA 0.204 45.288 45.100 -0.026 0.000 1.031 2 G HN 0.655 nan 8.290 nan 0.000 0.296 3 F N 1.631 121.720 119.950 0.231 0.000 2.502 3 F HA 0.073 4.600 4.527 0.001 0.000 0.298 3 F C 1.427 177.408 175.800 0.303 0.000 1.111 3 F CA -0.097 58.070 58.000 0.278 0.000 1.445 3 F CB -0.380 38.750 39.000 0.217 0.000 1.081 3 F HN 0.555 nan 8.300 nan 0.000 0.558 4 Y N 1.055 121.533 120.300 0.296 0.000 2.650 4 Y HA 0.050 4.600 4.550 0.001 0.000 0.331 4 Y C 0.736 176.828 175.900 0.320 0.000 1.165 4 Y CA -0.352 57.922 58.100 0.291 0.000 1.473 4 Y CB -0.661 37.904 38.460 0.176 0.000 1.224 4 Y HN 0.229 nan 8.280 nan 0.000 0.533 5 H N 2.079 120.908 119.070 -0.403 0.000 3.010 5 H HA -0.232 4.324 4.556 0.001 0.000 0.272 5 H C 0.089 175.305 175.328 -0.188 0.000 1.151 5 H CA 0.792 56.629 56.048 -0.351 0.000 1.159 5 H CB -1.004 28.439 29.762 -0.532 0.000 1.295 5 H HN 0.593 nan 8.280 nan 0.000 0.344 6 K N 0.478 120.941 120.400 0.105 0.000 2.168 6 K HA 0.266 4.587 4.320 0.001 0.000 0.258 6 K C 0.534 177.234 176.600 0.166 0.000 1.010 6 K CA -0.372 55.981 56.287 0.110 0.000 0.929 6 K CB 0.758 33.491 32.500 0.388 0.000 0.998 6 K HN 0.412 nan 8.250 nan 0.000 0.479 7 H N -0.350 118.863 119.070 0.240 0.000 2.490 7 H HA 0.266 4.822 4.556 0.001 0.000 0.354 7 H C -0.998 174.673 175.328 0.572 0.000 1.365 7 H CA -0.515 55.675 56.048 0.237 0.000 1.413 7 H CB 0.610 30.422 29.762 0.084 0.000 1.631 7 H HN 0.376 nan 8.280 nan 0.000 0.607 8 F N 1.477 121.739 119.950 0.520 0.000 3.090 8 F HA 0.242 4.769 4.527 0.001 0.000 0.381 8 F C -0.956 175.058 175.800 0.357 0.000 1.231 8 F CA -0.250 58.063 58.000 0.521 0.000 1.177 8 F CB 0.357 39.609 39.000 0.420 0.000 1.598 8 F HN 0.317 nan 8.300 nan 0.000 0.589 9 L N 4.066 125.397 121.223 0.179 0.000 2.672 9 L HA 0.333 4.673 4.340 0.001 0.000 0.236 9 L C -0.186 176.629 176.870 -0.092 0.000 1.092 9 L CA -0.004 54.875 54.840 0.066 0.000 0.887 9 L CB 0.136 42.200 42.059 0.008 0.000 1.168 9 L HN 0.426 nan 8.230 nan 0.000 0.502 10 K N -1.682 118.562 120.400 -0.261 0.000 2.660 10 K HA 0.250 4.570 4.320 0.001 0.000 0.285 10 K C -0.246 176.133 176.600 -0.369 0.000 0.997 10 K CA -0.823 55.203 56.287 -0.436 0.000 0.861 10 K CB 1.093 33.092 32.500 -0.835 0.000 1.469 10 K HN -0.216 nan 8.250 nan 0.000 0.395 11 L N 0.904 121.949 121.223 -0.296 0.000 2.109 11 L HA -0.007 4.333 4.340 0.001 0.000 0.207 11 L C 2.041 178.890 176.870 -0.035 0.000 1.086 11 L CA 1.052 55.812 54.840 -0.133 0.000 0.760 11 L CB -0.265 41.747 42.059 -0.078 0.000 0.910 11 L HN 0.594 nan 8.230 nan 0.000 0.437 12 L N -0.205 120.929 121.223 -0.148 0.000 2.549 12 L HA -0.173 4.168 4.340 0.001 0.000 0.229 12 L C 1.149 177.922 176.870 -0.162 0.000 1.158 12 L CA 0.395 55.164 54.840 -0.119 0.000 0.842 12 L CB -0.389 41.586 42.059 -0.140 0.000 0.952 12 L HN 0.258 nan 8.230 nan 0.000 0.452 13 D N -0.577 119.666 120.400 -0.263 0.000 2.352 13 D HA 0.051 4.691 4.640 0.001 0.000 0.232 13 D C 0.001 175.889 176.300 -0.686 0.000 1.055 13 D CA 0.633 54.355 54.000 -0.464 0.000 0.891 13 D CB 0.079 40.519 40.800 -0.599 0.000 0.897 13 D HN 0.082 nan 8.370 nan 0.000 0.529 14 F N -0.075 119.842 119.950 -0.055 0.000 2.579 14 F HA 0.268 4.795 4.527 0.001 0.000 0.324 14 F C 1.075 176.882 175.800 0.011 0.000 1.058 14 F CA -1.220 56.792 58.000 0.020 0.000 0.944 14 F CB 1.228 40.302 39.000 0.122 0.000 1.245 14 F HN -0.371 nan 8.300 nan 0.000 0.477 15 T N -1.061 113.605 114.554 0.186 0.000 2.849 15 T HA 0.269 4.620 4.350 0.001 0.000 0.284 15 T C -1.856 172.933 174.700 0.148 0.000 1.004 15 T CA -1.787 60.379 62.100 0.110 0.000 1.021 15 T CB 1.443 70.350 68.868 0.064 0.000 1.013 15 T HN 0.354 nan 8.240 nan 0.000 0.527 16 P HA -0.106 nan 4.420 nan 0.000 0.218 16 P C 1.401 178.779 177.300 0.131 0.000 1.146 16 P CA 1.403 64.574 63.100 0.117 0.000 0.813 16 P CB -0.312 31.442 31.700 0.091 0.000 0.778 17 A N 0.144 123.031 122.820 0.113 0.000 1.970 17 A HA -0.122 4.198 4.320 0.001 0.000 0.216 17 A C 2.221 179.902 177.584 0.161 0.000 1.170 17 A CA 1.022 53.124 52.037 0.109 0.000 0.645 17 A CB -0.832 18.211 19.000 0.071 0.000 0.816 17 A HN 0.158 nan 8.150 nan 0.000 0.447 18 E N -0.520 119.804 120.200 0.206 0.000 2.028 18 E HA -0.162 4.188 4.350 0.001 0.000 0.191 18 E C 1.945 178.825 176.600 0.466 0.000 0.988 18 E CA 1.109 57.733 56.400 0.373 0.000 0.799 18 E CB -0.314 29.623 29.700 0.395 0.000 0.755 18 E HN 0.454 nan 8.360 nan 0.000 0.447 19 L N 2.379 123.790 121.223 0.313 0.000 1.997 19 L HA -0.289 4.051 4.340 0.001 0.000 0.216 19 L C 2.056 179.017 176.870 0.152 0.000 1.074 19 L CA 1.921 56.874 54.840 0.187 0.000 0.763 19 L CB -0.703 41.447 42.059 0.152 0.000 0.890 19 L HN 0.169 nan 8.230 nan 0.000 0.434 20 N N -1.474 117.324 118.700 0.164 0.000 2.149 20 N HA -0.205 4.536 4.740 0.001 0.000 0.188 20 N C 1.702 177.272 175.510 0.101 0.000 1.019 20 N CA 1.514 54.644 53.050 0.132 0.000 0.857 20 N CB 0.059 38.612 38.487 0.110 0.000 0.997 20 N HN 0.474 nan 8.380 nan 0.000 0.426 21 S N 1.154 116.941 115.700 0.145 0.000 2.345 21 S HA -0.049 4.421 4.470 0.001 0.000 0.220 21 S C 2.092 176.719 174.600 0.045 0.000 1.031 21 S CA 0.645 58.932 58.200 0.146 0.000 0.996 21 S CB -0.327 63.053 63.200 0.299 0.000 0.882 21 S HN 0.273 nan 8.310 nan 0.000 0.445 22 L N 1.271 122.464 121.223 -0.051 0.000 1.971 22 L HA -0.181 4.159 4.340 0.001 0.000 0.215 22 L C 2.380 179.164 176.870 -0.143 0.000 1.072 22 L CA 1.350 56.032 54.840 -0.263 0.000 0.758 22 L CB -0.666 41.160 42.059 -0.388 0.000 0.889 22 L HN 0.298 nan 8.230 nan 0.000 0.433 23 L N -0.951 120.239 121.223 -0.055 0.000 2.043 23 L HA -0.272 4.068 4.340 0.001 0.000 0.212 23 L C 2.813 179.669 176.870 -0.024 0.000 1.075 23 L CA 1.149 55.980 54.840 -0.014 0.000 0.752 23 L CB -0.521 41.585 42.059 0.079 0.000 0.891 23 L HN 0.397 nan 8.230 nan 0.000 0.432 24 Q N -0.666 119.125 119.800 -0.015 0.000 2.123 24 Q HA -0.145 4.195 4.340 0.001 0.000 0.199 24 Q C 2.141 178.115 176.000 -0.043 0.000 0.966 24 Q CA 1.117 56.905 55.803 -0.025 0.000 0.845 24 Q CB -0.506 28.227 28.738 -0.008 0.000 0.907 24 Q HN 0.348 nan 8.270 nan 0.000 0.439 25 L N 0.686 121.876 121.223 -0.056 0.000 2.046 25 L HA -0.078 4.263 4.340 0.001 0.000 0.208 25 L C 1.994 178.810 176.870 -0.089 0.000 1.077 25 L CA 2.090 56.886 54.840 -0.073 0.000 0.747 25 L CB -0.934 41.064 42.059 -0.102 0.000 0.896 25 L HN 0.129 nan 8.230 nan 0.000 0.432 26 A N -0.623 122.134 122.820 -0.104 0.000 1.933 26 A HA -0.092 4.228 4.320 0.001 0.000 0.218 26 A C 2.412 179.945 177.584 -0.086 0.000 1.175 26 A CA 1.821 53.802 52.037 -0.093 0.000 0.628 26 A CB -1.026 17.918 19.000 -0.093 0.000 0.814 26 A HN 0.581 nan 8.150 nan 0.000 0.444 27 A N -0.584 122.187 122.820 -0.083 0.000 1.930 27 A HA -0.028 4.292 4.320 0.001 0.000 0.215 27 A C 2.098 179.623 177.584 -0.099 0.000 1.176 27 A CA 1.654 53.632 52.037 -0.098 0.000 0.632 27 A CB -0.351 18.606 19.000 -0.072 0.000 0.819 27 A HN 0.517 nan 8.150 nan 0.000 0.445 28 K N -0.117 120.238 120.400 -0.075 0.000 2.026 28 K HA -0.048 4.273 4.320 0.001 0.000 0.208 28 K C 1.808 178.365 176.600 -0.071 0.000 1.048 28 K CA 1.349 57.597 56.287 -0.065 0.000 0.929 28 K CB -0.301 32.171 32.500 -0.047 0.000 0.713 28 K HN 0.465 nan 8.250 nan 0.000 0.439 29 L N 0.867 122.048 121.223 -0.070 0.000 2.093 29 L HA -0.163 4.177 4.340 0.001 0.000 0.208 29 L C 2.644 179.466 176.870 -0.080 0.000 1.085 29 L CA 1.213 56.022 54.840 -0.053 0.000 0.755 29 L CB -0.393 41.643 42.059 -0.037 0.000 0.904 29 L HN 0.235 nan 8.230 nan 0.000 0.435 30 K N 0.619 120.900 120.400 -0.198 0.000 2.002 30 K HA -0.204 4.116 4.320 0.001 0.000 0.209 30 K C 2.179 178.634 176.600 -0.241 0.000 1.048 30 K CA 1.531 57.545 56.287 -0.455 0.000 0.930 30 K CB -0.148 31.965 32.500 -0.645 0.000 0.714 30 K HN 0.246 nan 8.250 nan 0.000 0.438 31 A N 1.274 123.995 122.820 -0.164 0.000 1.933 31 A HA -0.186 4.134 4.320 0.001 0.000 0.218 31 A C 1.593 179.135 177.584 -0.071 0.000 1.175 31 A CA 2.078 54.051 52.037 -0.106 0.000 0.628 31 A CB -0.539 18.411 19.000 -0.084 0.000 0.814 31 A HN 0.420 nan 8.150 nan 0.000 0.444 32 D N -0.635 119.728 120.400 -0.061 0.000 2.144 32 D HA -0.096 4.544 4.640 0.001 0.000 0.200 32 D C 1.905 178.192 176.300 -0.021 0.000 0.978 32 D CA 1.309 55.288 54.000 -0.035 0.000 0.833 32 D CB -0.159 40.625 40.800 -0.027 0.000 0.961 32 D HN 0.559 nan 8.370 nan 0.000 0.470 33 K N 1.000 121.390 120.400 -0.016 0.000 2.001 33 K HA -0.097 4.224 4.320 0.001 0.000 0.208 33 K C 1.792 178.394 176.600 0.003 0.000 1.048 33 K CA 0.958 57.252 56.287 0.012 0.000 0.932 33 K CB 0.143 32.680 32.500 0.062 0.000 0.715 33 K HN -0.039 nan 8.250 nan 0.000 0.437 34 K N 0.463 120.853 120.400 -0.016 0.000 2.152 34 K HA -0.111 4.210 4.320 0.001 0.000 0.206 34 K C 2.084 178.674 176.600 -0.017 0.000 1.048 34 K CA 1.734 58.010 56.287 -0.017 0.000 0.933 34 K CB -0.116 32.358 32.500 -0.042 0.000 0.721 34 K HN 0.256 nan 8.250 nan 0.000 0.447 35 S N -0.679 115.008 115.700 -0.022 0.000 2.558 35 S HA 0.103 4.574 4.470 0.001 0.000 0.217 35 S C 1.349 175.942 174.600 -0.011 0.000 0.975 35 S CA 0.458 58.647 58.200 -0.018 0.000 0.912 35 S CB 0.368 63.554 63.200 -0.023 0.000 0.776 35 S HN 0.444 nan 8.310 nan 0.000 0.526 36 G N 2.028 110.824 108.800 -0.007 0.000 2.141 36 G HA2 -0.251 3.709 3.960 0.001 0.000 0.242 36 G HA3 -0.251 3.709 3.960 0.001 0.000 0.242 36 G C 0.031 174.930 174.900 -0.003 0.000 0.982 36 G CA 0.228 45.326 45.100 -0.003 0.000 0.662 36 G HN 0.871 nan 8.290 nan 0.000 0.527 37 K N 0.031 120.428 120.400 -0.006 0.000 3.253 37 K HA 0.530 4.850 4.320 0.001 0.000 0.174 37 K C -0.169 176.428 176.600 -0.005 0.000 1.071 37 K CA -0.569 55.715 56.287 -0.005 0.000 0.836 37 K CB 0.921 33.417 32.500 -0.007 0.000 0.922 37 K HN 0.289 nan 8.250 nan 0.000 0.565 38 E N 2.005 122.205 120.200 -0.000 0.000 2.290 38 E HA 0.020 4.370 4.350 0.001 0.000 0.277 38 E C -0.931 175.672 176.600 0.004 0.000 1.035 38 E CA -0.224 56.177 56.400 0.001 0.000 0.873 38 E CB 0.760 30.465 29.700 0.009 0.000 1.029 38 E HN 0.342 nan 8.360 nan 0.000 0.419 39 E N 3.208 123.409 120.200 0.002 0.000 2.001 39 E HA 0.262 4.612 4.350 0.001 0.000 0.279 39 E C -0.886 175.720 176.600 0.010 0.000 1.045 39 E CA -0.596 55.807 56.400 0.006 0.000 0.833 39 E CB 1.104 30.805 29.700 0.002 0.000 1.077 39 E HN 0.612 nan 8.360 nan 0.000 0.397 40 A N 4.353 127.184 122.820 0.017 0.000 2.496 40 A HA -0.022 4.299 4.320 0.001 0.000 0.278 40 A C 0.686 178.287 177.584 0.028 0.000 1.137 40 A CA 0.378 52.430 52.037 0.026 0.000 0.805 40 A CB 0.038 19.058 19.000 0.034 0.000 1.077 40 A HN 0.622 nan 8.150 nan 0.000 0.513 41 K N 2.329 122.746 120.400 0.028 0.000 2.372 41 K HA 0.252 4.572 4.320 0.001 0.000 0.200 41 K C -0.066 176.567 176.600 0.056 0.000 1.022 41 K CA 0.227 56.535 56.287 0.036 0.000 1.125 41 K CB 0.238 32.754 32.500 0.027 0.000 0.855 41 K HN 0.741 nan 8.250 nan 0.000 0.524 42 L N 0.867 122.127 121.223 0.062 0.000 3.218 42 L HA 0.147 4.487 4.340 0.001 0.000 0.279 42 L C 0.514 177.437 176.870 0.090 0.000 1.287 42 L CA -0.085 54.806 54.840 0.086 0.000 1.024 42 L CB 0.592 42.702 42.059 0.085 0.000 1.409 42 L HN -0.041 nan 8.230 nan 0.000 0.580 43 T N -0.091 114.508 114.554 0.075 0.000 3.320 43 T HA -0.027 4.323 4.350 0.001 0.000 0.262 43 T C 1.490 176.236 174.700 0.076 0.000 1.187 43 T CA 1.166 63.309 62.100 0.072 0.000 1.038 43 T CB -0.024 68.877 68.868 0.055 0.000 0.939 43 T HN 0.617 nan 8.240 nan 0.000 0.550 44 G N 0.144 108.996 108.800 0.087 0.000 3.738 44 G HA2 0.129 4.089 3.960 0.001 0.000 0.241 44 G HA3 0.129 4.089 3.960 0.001 0.000 0.241 44 G C 0.123 175.080 174.900 0.096 0.000 1.068 44 G CA -0.488 44.661 45.100 0.083 0.000 0.899 44 G HN 0.186 nan 8.290 nan 0.000 0.519 45 K N 1.715 122.186 120.400 0.119 0.000 2.270 45 K HA 0.305 4.625 4.320 0.001 0.000 0.276 45 K C -0.748 175.949 176.600 0.161 0.000 1.023 45 K CA -0.247 56.126 56.287 0.142 0.000 0.955 45 K CB 1.007 33.605 32.500 0.164 0.000 0.975 45 K HN 0.029 nan 8.250 nan 0.000 0.471 46 N N 2.766 121.573 118.700 0.179 0.000 2.407 46 N HA 0.389 5.129 4.740 0.001 0.000 0.277 46 N C -0.394 175.351 175.510 0.393 0.000 0.995 46 N CA -0.435 52.764 53.050 0.247 0.000 0.903 46 N CB 1.419 39.986 38.487 0.133 0.000 1.218 46 N HN 0.373 nan 8.380 nan 0.000 0.487 47 I N 1.079 121.865 120.570 0.360 0.000 2.460 47 I HA 0.541 4.712 4.170 0.001 0.000 0.298 47 I C 0.158 176.319 176.117 0.074 0.000 0.989 47 I CA -0.949 60.517 61.300 0.277 0.000 1.173 47 I CB 1.783 39.944 38.000 0.270 0.000 1.338 47 I HN 0.375 nan 8.210 nan 0.000 0.456 48 A N 7.139 129.819 122.820 -0.233 0.000 2.318 48 A HA 0.791 5.111 4.320 0.001 0.000 0.324 48 A C -0.798 176.610 177.584 -0.294 0.000 1.170 48 A CA -0.500 51.205 52.037 -0.554 0.000 0.810 48 A CB 0.701 19.106 19.000 -0.991 0.000 1.198 48 A HN 0.682 nan 8.150 nan 0.000 0.484 49 L N 4.194 125.286 121.223 -0.220 0.000 2.337 49 L HA 0.403 4.744 4.340 0.001 0.000 0.269 49 L C -0.803 175.877 176.870 -0.317 0.000 1.018 49 L CA -0.106 54.577 54.840 -0.262 0.000 0.876 49 L CB 0.709 42.789 42.059 0.036 0.000 1.236 49 L HN 0.590 nan 8.230 nan 0.000 0.436 50 I N 2.915 123.220 120.570 -0.442 0.000 2.342 50 I HA 0.253 4.423 4.170 0.001 0.000 0.291 50 I C -0.692 175.062 176.117 -0.605 0.000 1.010 50 I CA -0.010 61.077 61.300 -0.354 0.000 1.308 50 I CB 0.848 38.739 38.000 -0.182 0.000 1.400 50 I HN 0.364 nan 8.210 nan 0.000 0.488 51 F N 5.085 124.900 119.950 -0.225 0.000 2.532 51 F HA 0.299 4.826 4.527 0.001 0.000 0.365 51 F C 1.259 176.936 175.800 -0.206 0.000 1.112 51 F CA -0.507 57.369 58.000 -0.207 0.000 1.082 51 F CB 1.076 40.065 39.000 -0.019 0.000 1.319 51 F HN 0.493 nan 8.300 nan 0.000 0.457 52 E N 1.880 121.975 120.200 -0.176 0.000 2.208 52 E HA -0.046 4.304 4.350 0.001 0.000 0.193 52 E C 0.029 176.566 176.600 -0.105 0.000 0.988 52 E CA 0.906 57.244 56.400 -0.103 0.000 0.828 52 E CB 0.361 29.978 29.700 -0.139 0.000 0.763 52 E HN 0.482 nan 8.360 nan 0.000 0.478 53 K N 0.922 121.227 120.400 -0.157 0.000 2.422 53 K HA 0.215 4.535 4.320 0.001 0.000 0.251 53 K C -0.907 175.699 176.600 0.009 0.000 0.933 53 K CA -0.784 55.443 56.287 -0.101 0.000 0.798 53 K CB 2.125 34.503 32.500 -0.203 0.000 1.238 53 K HN -0.151 nan 8.250 nan 0.000 0.428 54 D N 0.908 121.309 120.400 0.001 0.000 2.346 54 D HA 0.049 4.689 4.640 0.001 0.000 0.236 54 D C -0.309 175.957 176.300 -0.057 0.000 1.259 54 D CA 0.842 54.820 54.000 -0.036 0.000 0.898 54 D CB 1.142 41.920 40.800 -0.037 0.000 1.178 54 D HN 0.352 nan 8.370 nan 0.000 0.457 55 S N -0.730 114.867 115.700 -0.171 0.000 2.388 55 S HA 0.083 4.554 4.470 0.001 0.000 0.279 55 S C 0.700 175.161 174.600 -0.231 0.000 0.987 55 S CA -0.543 57.579 58.200 -0.130 0.000 0.993 55 S CB 0.231 63.423 63.200 -0.012 0.000 1.207 55 S HN 0.329 nan 8.310 nan 0.000 0.425 56 T N 4.827 119.297 114.554 -0.140 0.000 2.665 56 T HA -0.178 4.173 4.350 0.001 0.000 0.268 56 T C 1.847 176.474 174.700 -0.122 0.000 1.035 56 T CA 1.822 63.836 62.100 -0.143 0.000 1.151 56 T CB -0.250 68.577 68.868 -0.068 0.000 0.862 56 T HN 0.667 nan 8.240 nan 0.000 0.438 57 R N 1.010 121.484 120.500 -0.044 0.000 2.062 57 R HA 0.012 4.353 4.340 0.001 0.000 0.231 57 R C 2.908 179.243 176.300 0.060 0.000 1.136 57 R CA 1.675 57.783 56.100 0.014 0.000 0.948 57 R CB -1.165 29.168 30.300 0.055 0.000 0.845 57 R HN 0.296 nan 8.270 nan 0.000 0.430 58 T N 0.709 115.340 114.554 0.128 0.000 2.777 58 T HA -0.128 4.222 4.350 0.001 0.000 0.266 58 T C 1.761 176.682 174.700 0.368 0.000 1.040 58 T CA 1.215 63.507 62.100 0.320 0.000 1.141 58 T CB -0.175 68.988 68.868 0.491 0.000 0.868 58 T HN 0.233 nan 8.240 nan 0.000 0.444 59 R N 0.220 120.759 120.500 0.065 0.000 2.094 59 R HA -0.144 4.196 4.340 0.001 0.000 0.239 59 R C 2.595 178.914 176.300 0.032 0.000 1.137 59 R CA 1.969 58.051 56.100 -0.029 0.000 0.943 59 R CB -0.785 29.172 30.300 -0.571 0.000 0.850 59 R HN 0.402 nan 8.270 nan 0.000 0.433 60 C N -0.142 119.134 119.300 -0.041 0.000 2.413 60 C HA -0.069 4.392 4.460 0.001 0.000 0.276 60 C C 2.899 177.886 174.990 -0.005 0.000 1.236 60 C CA 1.202 60.203 59.018 -0.029 0.000 1.735 60 C CB -0.933 26.785 27.740 -0.037 0.000 2.031 60 C HN 0.566 nan 8.230 nan 0.000 0.474 61 S N 0.440 116.146 115.700 0.010 0.000 2.383 61 S HA -0.139 4.331 4.470 0.001 0.000 0.229 61 S C 1.497 176.028 174.600 -0.115 0.000 1.030 61 S CA 1.525 59.678 58.200 -0.079 0.000 1.002 61 S CB -0.475 62.660 63.200 -0.108 0.000 0.829 61 S HN 0.576 nan 8.310 nan 0.000 0.467 62 F N 1.713 121.627 119.950 -0.060 0.000 2.259 62 F HA 0.030 4.558 4.527 0.001 0.000 0.298 62 F C 2.507 178.206 175.800 -0.168 0.000 1.088 62 F CA 0.828 58.779 58.000 -0.083 0.000 1.358 62 F CB -0.141 38.876 39.000 0.029 0.000 1.040 62 F HN 0.198 nan 8.300 nan 0.000 0.505 63 E N -0.259 119.927 120.200 -0.023 0.000 2.028 63 E HA -0.143 4.207 4.350 0.001 0.000 0.190 63 E C 2.397 178.741 176.600 -0.425 0.000 0.984 63 E CA 1.410 57.586 56.400 -0.372 0.000 0.800 63 E CB -0.417 29.132 29.700 -0.252 0.000 0.758 63 E HN 0.150 nan 8.360 nan 0.000 0.448 64 V N 1.719 121.565 119.914 -0.113 0.000 2.343 64 V HA -0.282 3.838 4.120 0.001 0.000 0.247 64 V C 2.391 178.464 176.094 -0.035 0.000 1.051 64 V CA 1.863 64.171 62.300 0.014 0.000 1.036 64 V CB -0.803 31.016 31.823 -0.006 0.000 0.654 64 V HN 0.281 nan 8.190 nan 0.000 0.451 65 A N 0.148 122.889 122.820 -0.132 0.000 1.858 65 A HA -0.156 4.164 4.320 0.001 0.000 0.216 65 A C 2.474 179.995 177.584 -0.105 0.000 1.190 65 A CA 2.334 54.276 52.037 -0.158 0.000 0.617 65 A CB -0.999 17.831 19.000 -0.283 0.000 0.827 65 A HN 0.576 nan 8.150 nan 0.000 0.443 66 A N -1.121 121.625 122.820 -0.123 0.000 1.873 66 A HA -0.145 4.176 4.320 0.001 0.000 0.218 66 A C 2.107 179.730 177.584 0.064 0.000 1.193 66 A CA 1.876 53.879 52.037 -0.056 0.000 0.629 66 A CB -0.992 17.950 19.000 -0.097 0.000 0.826 66 A HN 0.578 nan 8.150 nan 0.000 0.447 67 Y N 0.785 121.105 120.300 0.034 0.000 2.165 67 Y HA -0.189 4.361 4.550 0.001 0.000 0.286 67 Y C 2.255 178.165 175.900 0.017 0.000 1.155 67 Y CA 1.052 59.171 58.100 0.032 0.000 1.164 67 Y CB -0.937 37.540 38.460 0.028 0.000 0.978 67 Y HN 0.352 nan 8.280 nan 0.000 0.513 68 D N -0.526 119.979 120.400 0.174 0.000 2.178 68 D HA -0.141 4.500 4.640 0.001 0.000 0.201 68 D C 1.724 178.064 176.300 0.067 0.000 0.980 68 D CA 1.092 55.147 54.000 0.091 0.000 0.842 68 D CB -0.205 40.626 40.800 0.052 0.000 0.948 68 D HN 0.366 nan 8.370 nan 0.000 0.472 69 Q N -0.744 119.093 119.800 0.062 0.000 2.403 69 Q HA 0.199 4.539 4.340 0.001 0.000 0.203 69 Q C 1.138 177.181 176.000 0.071 0.000 0.932 69 Q CA 0.544 56.376 55.803 0.048 0.000 0.945 69 Q CB 1.029 29.780 28.738 0.022 0.000 1.045 69 Q HN 0.367 nan 8.270 nan 0.000 0.511 70 G N 0.290 109.150 108.800 0.101 0.000 2.159 70 G HA2 -0.228 3.733 3.960 0.001 0.000 0.227 70 G HA3 -0.228 3.733 3.960 0.001 0.000 0.227 70 G C 0.243 175.223 174.900 0.133 0.000 0.986 70 G CA 0.096 45.258 45.100 0.103 0.000 0.651 70 G HN 0.544 nan 8.290 nan 0.000 0.523 71 A N -0.419 122.499 122.820 0.163 0.000 2.282 71 A HA 0.932 5.252 4.320 0.001 0.000 0.319 71 A C 0.385 178.121 177.584 0.254 0.000 1.121 71 A CA -0.313 51.830 52.037 0.176 0.000 0.836 71 A CB 0.749 19.840 19.000 0.152 0.000 1.146 71 A HN 0.481 nan 8.150 nan 0.000 0.494 72 R N -0.295 120.348 120.500 0.239 0.000 2.604 72 R HA 0.624 4.965 4.340 0.001 0.000 0.287 72 R C -1.101 175.358 176.300 0.266 0.000 0.970 72 R CA -0.487 55.793 56.100 0.299 0.000 0.946 72 R CB 1.861 32.299 30.300 0.230 0.000 1.127 72 R HN 0.394 nan 8.270 nan 0.000 0.473 73 V N 1.464 121.542 119.914 0.274 0.000 2.581 73 V HA 0.427 4.547 4.120 0.001 0.000 0.303 73 V C -0.458 175.770 176.094 0.223 0.000 1.041 73 V CA -0.513 61.894 62.300 0.179 0.000 0.907 73 V CB 2.278 34.094 31.823 -0.012 0.000 0.994 73 V HN 0.778 nan 8.190 nan 0.000 0.442 74 T N 4.709 119.369 114.554 0.177 0.000 2.893 74 T HA 0.306 4.657 4.350 0.001 0.000 0.324 74 T C -0.825 173.935 174.700 0.100 0.000 1.082 74 T CA -0.134 62.060 62.100 0.157 0.000 0.983 74 T CB 0.081 69.045 68.868 0.159 0.000 1.005 74 T HN 0.510 nan 8.240 nan 0.000 0.475 75 Y N 4.898 125.234 120.300 0.060 0.000 2.393 75 Y HA 0.481 5.032 4.550 0.001 0.000 0.338 75 Y C -0.784 175.153 175.900 0.062 0.000 1.029 75 Y CA -1.255 56.890 58.100 0.076 0.000 1.239 75 Y CB 0.246 38.764 38.460 0.097 0.000 1.170 75 Y HN 0.517 nan 8.280 nan 0.000 0.515 76 L N 8.109 129.025 121.223 -0.512 0.000 2.313 76 L HA 0.496 4.837 4.340 0.001 0.000 0.273 76 L C 0.746 177.251 176.870 -0.608 0.000 1.028 76 L CA -0.595 53.967 54.840 -0.462 0.000 0.871 76 L CB 0.607 42.519 42.059 -0.245 0.000 1.242 76 L HN 0.885 nan 8.230 nan 0.000 0.434 77 G N 2.568 110.866 108.800 -0.836 0.000 2.547 77 G HA2 0.478 4.439 3.960 0.001 0.000 0.291 77 G HA3 0.478 4.439 3.960 0.001 0.000 0.291 77 G C -2.545 172.285 174.900 -0.117 0.000 1.211 77 G CA -1.305 43.525 45.100 -0.451 0.000 0.950 77 G HN 0.295 nan 8.290 nan 0.000 0.504 78 P HA 0.181 nan 4.420 nan 0.000 0.263 78 P C -0.145 177.164 177.300 0.015 0.000 1.276 78 P CA 0.240 63.355 63.100 0.024 0.000 0.986 78 P CB 0.897 32.625 31.700 0.048 0.000 1.105 79 S N 0.986 116.687 115.700 0.001 0.000 2.961 79 S HA 0.169 4.639 4.470 0.001 0.000 0.253 79 S C 0.956 175.561 174.600 0.007 0.000 1.029 79 S CA 0.138 58.340 58.200 0.004 0.000 1.087 79 S CB -0.275 62.922 63.200 -0.005 0.000 0.932 79 S HN 0.528 nan 8.310 nan 0.000 0.418 80 G N 2.392 111.194 108.800 0.003 0.000 2.539 80 G HA2 0.445 4.406 3.960 0.001 0.000 0.258 80 G HA3 0.445 4.406 3.960 0.001 0.000 0.258 80 G C 0.045 174.962 174.900 0.028 0.000 1.202 80 G CA 0.232 45.342 45.100 0.017 0.000 0.851 80 G HN 0.465 nan 8.290 nan 0.000 0.556 81 S N 0.676 116.403 115.700 0.046 0.000 2.573 81 S HA 0.008 4.479 4.470 0.001 0.000 0.297 81 S C 0.363 175.001 174.600 0.063 0.000 1.280 81 S CA -0.076 58.151 58.200 0.046 0.000 1.061 81 S CB 0.608 63.920 63.200 0.187 0.000 0.812 81 S HN 0.511 nan 8.310 nan 0.000 0.500 82 Q N 2.562 122.387 119.800 0.041 0.000 2.340 82 Q HA 0.357 4.697 4.340 0.001 0.000 0.249 82 Q C 0.231 176.295 176.000 0.107 0.000 0.957 82 Q CA -0.466 55.395 55.803 0.096 0.000 0.882 82 Q CB 0.683 29.512 28.738 0.152 0.000 1.235 82 Q HN 0.794 nan 8.270 nan 0.000 0.439 83 I N 1.756 122.397 120.570 0.118 0.000 3.192 83 I HA -0.186 3.984 4.170 0.001 0.000 0.314 83 I C 1.303 177.459 176.117 0.065 0.000 1.243 83 I CA 1.488 62.840 61.300 0.087 0.000 1.404 83 I CB -0.740 37.319 38.000 0.098 0.000 1.374 83 I HN 0.940 nan 8.210 nan 0.000 0.522 84 G N 4.012 112.838 108.800 0.043 0.000 2.380 84 G HA2 -0.256 3.704 3.960 0.001 0.000 0.197 84 G HA3 -0.256 3.704 3.960 0.001 0.000 0.197 84 G C 0.723 175.654 174.900 0.052 0.000 1.001 84 G CA 0.291 45.406 45.100 0.025 0.000 0.668 84 G HN 0.662 nan 8.290 nan 0.000 0.483 85 H N 1.489 120.544 119.070 -0.024 0.000 2.276 85 H HA 0.171 4.727 4.556 0.001 0.000 0.307 85 H C 2.433 177.749 175.328 -0.021 0.000 1.061 85 H CA 2.378 58.411 56.048 -0.025 0.000 1.336 85 H CB 0.048 29.799 29.762 -0.020 0.000 1.396 85 H HN 0.492 nan 8.280 nan 0.000 0.503 86 K N -0.505 119.868 120.400 -0.044 0.000 2.367 86 K HA 0.084 4.405 4.320 0.001 0.000 0.195 86 K C 0.052 176.617 176.600 -0.059 0.000 1.060 86 K CA 0.154 56.373 56.287 -0.113 0.000 1.022 86 K CB 0.867 33.337 32.500 -0.050 0.000 0.894 86 K HN 0.308 nan 8.250 nan 0.000 0.540 87 E N 0.732 120.916 120.200 -0.026 0.000 2.356 87 E HA 0.176 4.526 4.350 0.001 0.000 0.275 87 E C -1.491 175.087 176.600 -0.036 0.000 0.904 87 E CA -0.755 55.626 56.400 -0.032 0.000 0.757 87 E CB 2.259 31.948 29.700 -0.018 0.000 1.232 87 E HN 0.094 nan 8.360 nan 0.000 0.442 88 S N 3.407 119.073 115.700 -0.058 0.000 2.560 88 S HA 0.045 4.515 4.470 0.001 0.000 0.284 88 S C 1.673 176.223 174.600 -0.084 0.000 1.327 88 S CA -0.618 57.534 58.200 -0.080 0.000 1.055 88 S CB 0.219 63.354 63.200 -0.109 0.000 0.868 88 S HN 0.507 nan 8.310 nan 0.000 0.506 89 I N 4.579 125.097 120.570 -0.086 0.000 2.208 89 I HA -0.152 4.019 4.170 0.001 0.000 0.245 89 I C 2.419 178.464 176.117 -0.121 0.000 1.097 89 I CA 1.533 62.784 61.300 -0.082 0.000 1.363 89 I CB -1.466 36.488 38.000 -0.076 0.000 1.051 89 I HN 0.759 nan 8.210 nan 0.000 0.413 90 K N 0.629 120.888 120.400 -0.236 0.000 2.113 90 K HA -0.226 4.094 4.320 0.001 0.000 0.208 90 K C 1.524 177.961 176.600 -0.272 0.000 1.047 90 K CA 1.844 57.847 56.287 -0.474 0.000 0.928 90 K CB 0.075 32.164 32.500 -0.684 0.000 0.716 90 K HN 0.348 nan 8.250 nan 0.000 0.446 91 D N -0.910 119.393 120.400 -0.163 0.000 2.201 91 D HA -0.053 4.587 4.640 0.001 0.000 0.209 91 D C 1.802 178.075 176.300 -0.045 0.000 0.961 91 D CA 0.904 54.849 54.000 -0.091 0.000 0.861 91 D CB -0.444 40.312 40.800 -0.073 0.000 0.997 91 D HN 0.109 nan 8.370 nan 0.000 0.486 92 T N 1.335 115.865 114.554 -0.039 0.000 2.607 92 T HA -0.207 4.143 4.350 0.001 0.000 0.267 92 T C 2.033 176.731 174.700 -0.004 0.000 1.049 92 T CA 2.087 64.178 62.100 -0.015 0.000 1.162 92 T CB -0.463 68.396 68.868 -0.015 0.000 0.863 92 T HN 0.198 nan 8.240 nan 0.000 0.424 93 A N 1.456 124.270 122.820 -0.010 0.000 1.859 93 A HA -0.224 4.097 4.320 0.001 0.000 0.217 93 A C 2.314 179.924 177.584 0.043 0.000 1.198 93 A CA 2.347 54.394 52.037 0.016 0.000 0.629 93 A CB -0.775 18.256 19.000 0.051 0.000 0.830 93 A HN 0.399 nan 8.150 nan 0.000 0.446 94 R N -1.038 119.491 120.500 0.048 0.000 2.117 94 R HA -0.113 4.227 4.340 0.001 0.000 0.243 94 R C 1.971 178.296 176.300 0.042 0.000 1.143 94 R CA 1.612 57.746 56.100 0.055 0.000 0.968 94 R CB -0.492 29.828 30.300 0.034 0.000 0.863 94 R HN 0.411 nan 8.270 nan 0.000 0.444 95 V N 0.176 120.110 119.914 0.033 0.000 2.407 95 V HA -0.158 3.962 4.120 0.001 0.000 0.245 95 V C 2.114 178.250 176.094 0.071 0.000 1.041 95 V CA 1.413 63.737 62.300 0.042 0.000 1.040 95 V CB -0.311 31.533 31.823 0.035 0.000 0.671 95 V HN 0.269 nan 8.190 nan 0.000 0.455 96 L N 0.602 121.876 121.223 0.085 0.000 2.046 96 L HA -0.113 4.227 4.340 0.001 0.000 0.208 96 L C 2.513 179.481 176.870 0.163 0.000 1.077 96 L CA 1.847 56.780 54.840 0.155 0.000 0.747 96 L CB -0.934 41.176 42.059 0.085 0.000 0.896 96 L HN 0.478 nan 8.230 nan 0.000 0.432 97 G N -1.001 107.853 108.800 0.090 0.000 2.559 97 G HA2 -0.171 3.790 3.960 0.001 0.000 0.216 97 G HA3 -0.171 3.790 3.960 0.001 0.000 0.216 97 G C 1.603 176.538 174.900 0.058 0.000 1.126 97 G CA 0.036 45.178 45.100 0.070 0.000 0.778 97 G HN 0.149 nan 8.290 nan 0.000 0.543 98 R N -0.557 119.973 120.500 0.050 0.000 2.193 98 R HA 0.262 4.602 4.340 0.001 0.000 0.213 98 R C 2.038 178.331 176.300 -0.011 0.000 1.055 98 R CA 0.542 56.656 56.100 0.023 0.000 0.995 98 R CB -0.259 30.052 30.300 0.020 0.000 0.893 98 R HN 0.432 nan 8.270 nan 0.000 0.459 99 M N -1.829 117.753 119.600 -0.029 0.000 2.740 99 M HA 0.145 4.626 4.480 0.001 0.000 0.253 99 M C -0.331 175.770 176.300 -0.331 0.000 1.341 99 M CA 0.449 55.629 55.300 -0.200 0.000 1.176 99 M CB 0.601 33.020 32.600 -0.302 0.000 1.310 99 M HN -0.167 nan 8.290 nan 0.000 0.531 100 Y N 0.401 120.715 120.300 0.022 0.000 2.419 100 Y HA 0.174 4.725 4.550 0.001 0.000 0.328 100 Y C 0.888 176.799 175.900 0.019 0.000 1.162 100 Y CA -0.728 57.389 58.100 0.028 0.000 1.174 100 Y CB 0.682 39.153 38.460 0.018 0.000 1.228 100 Y HN 0.020 nan 8.280 nan 0.000 0.473 101 D N 1.006 121.524 120.400 0.197 0.000 2.348 101 D HA 0.159 4.799 4.640 0.001 0.000 0.211 101 D C 0.392 176.738 176.300 0.078 0.000 0.998 101 D CA 0.657 54.730 54.000 0.123 0.000 0.873 101 D CB 0.647 41.535 40.800 0.147 0.000 0.925 101 D HN 0.726 nan 8.370 nan 0.000 0.524 102 G N 0.409 109.269 108.800 0.100 0.000 2.702 102 G HA2 0.516 4.477 3.960 0.001 0.000 0.296 102 G HA3 0.516 4.477 3.960 0.001 0.000 0.296 102 G C -1.520 173.305 174.900 -0.126 0.000 1.463 102 G CA -0.639 44.423 45.100 -0.064 0.000 0.890 102 G HN -0.016 nan 8.290 nan 0.000 0.534 103 I N 1.389 121.704 120.570 -0.426 0.000 2.466 103 I HA 0.358 4.529 4.170 0.001 0.000 0.289 103 I C -0.147 175.759 176.117 -0.352 0.000 1.026 103 I CA -0.807 60.313 61.300 -0.301 0.000 1.078 103 I CB 2.278 40.133 38.000 -0.242 0.000 1.249 103 I HN 0.380 nan 8.210 nan 0.000 0.429 104 Q N 6.115 125.807 119.800 -0.181 0.000 2.243 104 Q HA 0.292 4.632 4.340 0.001 0.000 0.252 104 Q C -2.021 173.796 176.000 -0.306 0.000 0.909 104 Q CA -0.409 55.263 55.803 -0.219 0.000 0.922 104 Q CB 2.116 30.383 28.738 -0.785 0.000 1.215 104 Q HN 0.637 nan 8.270 nan 0.000 0.427 105 Y N 3.319 123.432 120.300 -0.312 0.000 2.391 105 Y HA 0.505 5.056 4.550 0.001 0.000 0.341 105 Y C -1.382 174.357 175.900 -0.268 0.000 0.965 105 Y CA -0.880 57.041 58.100 -0.299 0.000 1.067 105 Y CB 1.451 39.806 38.460 -0.175 0.000 1.199 105 Y HN 0.706 nan 8.280 nan 0.000 0.450 106 R N 4.538 124.409 120.500 -1.048 0.000 2.513 106 R HA 0.775 5.116 4.340 0.001 0.000 0.301 106 R C -0.794 174.913 176.300 -0.988 0.000 0.968 106 R CA -0.056 55.600 56.100 -0.739 0.000 0.872 106 R CB 1.517 31.591 30.300 -0.376 0.000 1.177 106 R HN 0.977 nan 8.270 nan 0.000 0.444 107 G N 2.112 110.474 108.800 -0.730 0.000 2.825 107 G HA2 0.046 4.007 3.960 0.001 0.000 0.100 107 G HA3 0.046 4.007 3.960 0.001 0.000 0.100 107 G C -1.169 173.449 174.900 -0.470 0.000 1.195 107 G CA -0.277 44.406 45.100 -0.695 0.000 1.317 107 G HN 0.389 nan 8.290 nan 0.000 0.632 108 Y N 0.839 121.234 120.300 0.158 0.000 3.137 108 Y HA 0.547 5.097 4.550 0.001 0.000 0.486 108 Y C 1.975 177.965 175.900 0.150 0.000 1.249 108 Y CA 0.452 58.635 58.100 0.137 0.000 1.949 108 Y CB -0.779 37.754 38.460 0.121 0.000 1.622 108 Y HN 0.592 nan 8.280 nan 0.000 0.721 109 G N -0.328 108.654 108.800 0.303 0.000 2.634 109 G HA2 0.087 4.047 3.960 0.001 0.000 0.255 109 G HA3 0.087 4.047 3.960 0.001 0.000 0.255 109 G C 0.376 175.368 174.900 0.154 0.000 1.205 109 G CA -0.399 44.805 45.100 0.173 0.000 0.884 109 G HN 0.389 nan 8.290 nan 0.000 0.549 110 Q N -0.341 119.538 119.800 0.131 0.000 2.369 110 Q HA -0.089 4.251 4.340 0.001 0.000 0.206 110 Q C 2.390 178.420 176.000 0.049 0.000 0.963 110 Q CA 1.292 57.174 55.803 0.131 0.000 0.894 110 Q CB 0.148 29.007 28.738 0.202 0.000 0.965 110 Q HN 0.840 nan 8.270 nan 0.000 0.475 111 E N 0.437 120.659 120.200 0.036 0.000 2.077 111 E HA -0.161 4.189 4.350 0.001 0.000 0.193 111 E C 1.817 178.382 176.600 -0.058 0.000 0.989 111 E CA 0.972 57.371 56.400 -0.002 0.000 0.800 111 E CB -0.262 29.443 29.700 0.008 0.000 0.746 111 E HN 0.204 nan 8.360 nan 0.000 0.452 112 I N 1.583 122.102 120.570 -0.085 0.000 2.226 112 I HA -0.199 3.971 4.170 0.001 0.000 0.245 112 I C 2.469 178.332 176.117 -0.424 0.000 1.100 112 I CA 1.024 62.187 61.300 -0.229 0.000 1.374 112 I CB -1.397 36.464 38.000 -0.232 0.000 1.057 112 I HN 0.081 nan 8.210 nan 0.000 0.413 113 V N 0.219 119.872 119.914 -0.435 0.000 2.343 113 V HA -0.212 3.909 4.120 0.001 0.000 0.247 113 V C 2.407 178.351 176.094 -0.251 0.000 1.051 113 V CA 1.754 63.824 62.300 -0.384 0.000 1.036 113 V CB -1.157 30.598 31.823 -0.113 0.000 0.654 113 V HN 0.243 nan 8.190 nan 0.000 0.451 114 E N 0.649 120.756 120.200 -0.156 0.000 2.150 114 E HA -0.126 4.224 4.350 0.001 0.000 0.193 114 E C 2.239 178.763 176.600 -0.126 0.000 0.985 114 E CA 1.749 58.071 56.400 -0.130 0.000 0.814 114 E CB -0.276 29.384 29.700 -0.066 0.000 0.752 114 E HN 0.716 nan 8.360 nan 0.000 0.466 115 T N 0.050 114.544 114.554 -0.101 0.000 2.937 115 T HA 0.036 4.386 4.350 0.001 0.000 0.260 115 T C 1.793 176.489 174.700 -0.006 0.000 1.051 115 T CA 0.337 62.431 62.100 -0.010 0.000 1.141 115 T CB -0.053 68.820 68.868 0.010 0.000 0.879 115 T HN 0.086 nan 8.240 nan 0.000 0.459 116 L N 0.998 122.142 121.223 -0.132 0.000 2.046 116 L HA -0.107 4.234 4.340 0.001 0.000 0.208 116 L C 3.037 179.804 176.870 -0.171 0.000 1.077 116 L CA 1.248 56.005 54.840 -0.139 0.000 0.747 116 L CB -0.622 41.295 42.059 -0.238 0.000 0.896 116 L HN 0.263 nan 8.230 nan 0.000 0.432 117 A N -0.495 122.135 122.820 -0.317 0.000 1.933 117 A HA -0.270 4.050 4.320 0.001 0.000 0.218 117 A C 2.266 179.692 177.584 -0.263 0.000 1.175 117 A CA 1.910 53.598 52.037 -0.583 0.000 0.628 117 A CB -0.498 17.955 19.000 -0.912 0.000 0.814 117 A HN 0.485 nan 8.150 nan 0.000 0.444 118 E N -1.885 118.201 120.200 -0.190 0.000 2.106 118 E HA -0.187 4.164 4.350 0.001 0.000 0.192 118 E C 1.456 177.805 176.600 -0.418 0.000 0.984 118 E CA 1.320 57.558 56.400 -0.269 0.000 0.806 118 E CB -0.103 29.405 29.700 -0.319 0.000 0.750 118 E HN 0.772 nan 8.360 nan 0.000 0.458 119 Y N -0.546 119.722 120.300 -0.054 0.000 2.524 119 Y HA 0.344 4.895 4.550 0.001 0.000 0.270 119 Y C 0.658 176.542 175.900 -0.027 0.000 1.094 119 Y CA 0.254 58.334 58.100 -0.035 0.000 1.276 119 Y CB 0.558 38.993 38.460 -0.042 0.000 1.130 119 Y HN -0.048 nan 8.280 nan 0.000 0.536 120 A N 0.020 122.891 122.820 0.085 0.000 2.347 120 A HA 0.311 4.631 4.320 0.001 0.000 0.287 120 A C 0.821 178.425 177.584 0.033 0.000 1.199 120 A CA -0.121 51.944 52.037 0.046 0.000 0.851 120 A CB 0.031 19.030 19.000 -0.001 0.000 1.118 120 A HN 0.214 nan 8.150 nan 0.000 0.525 121 S N 1.322 117.042 115.700 0.033 0.000 2.851 121 S HA 0.159 4.630 4.470 0.001 0.000 0.227 121 S C 0.647 175.247 174.600 0.000 0.000 0.958 121 S CA 0.327 58.541 58.200 0.024 0.000 0.990 121 S CB -1.200 62.013 63.200 0.021 0.000 0.790 121 S HN 0.776 nan 8.310 nan 0.000 0.509 122 V N -0.409 119.488 119.914 -0.029 0.000 2.834 122 V HA 0.593 4.714 4.120 0.001 0.000 0.313 122 V C -2.618 173.367 176.094 -0.182 0.000 1.060 122 V CA -3.083 59.137 62.300 -0.133 0.000 0.989 122 V CB 0.590 32.350 31.823 -0.106 0.000 1.041 122 V HN -0.081 nan 8.190 nan 0.000 0.459 123 P HA 0.159 nan 4.420 nan 0.000 0.266 123 P C -0.730 176.141 177.300 -0.715 0.000 1.195 123 P CA 0.164 63.016 63.100 -0.413 0.000 0.768 123 P CB 0.918 32.296 31.700 -0.538 0.000 0.838 124 V N 3.813 123.496 119.914 -0.384 0.000 2.444 124 V HA 0.308 4.428 4.120 0.001 0.000 0.294 124 V C -0.383 175.579 176.094 -0.220 0.000 1.022 124 V CA -0.446 61.559 62.300 -0.491 0.000 0.850 124 V CB 1.015 32.612 31.823 -0.376 0.000 0.992 124 V HN 0.532 nan 8.190 nan 0.000 0.426 125 W N 2.813 124.213 121.300 0.166 0.000 2.469 125 W HA 0.476 5.136 4.660 0.001 0.000 0.320 125 W C 0.488 177.148 176.519 0.236 0.000 1.086 125 W CA -0.580 56.923 57.345 0.263 0.000 1.211 125 W CB 0.727 30.377 29.460 0.317 0.000 1.298 125 W HN 0.513 nan 8.180 nan 0.000 0.525 126 N N 2.019 121.038 118.700 0.531 0.000 2.500 126 N HA 0.140 4.880 4.740 0.001 0.000 0.236 126 N C 0.956 176.704 175.510 0.396 0.000 1.022 126 N CA -0.088 53.196 53.050 0.389 0.000 0.935 126 N CB 1.001 39.690 38.487 0.337 0.000 1.147 126 N HN 0.835 nan 8.380 nan 0.000 0.512 127 G N 2.840 111.796 108.800 0.261 0.000 2.598 127 G HA2 0.063 4.024 3.960 0.001 0.000 0.215 127 G HA3 0.063 4.024 3.960 0.001 0.000 0.215 127 G C 0.385 175.466 174.900 0.302 0.000 1.131 127 G CA 0.357 45.621 45.100 0.272 0.000 0.785 127 G HN 0.591 nan 8.290 nan 0.000 0.539 128 L N -0.223 121.135 121.223 0.225 0.000 5.457 128 L HA 0.181 4.521 4.340 0.001 0.000 0.237 128 L C -0.387 176.521 176.870 0.063 0.000 1.130 128 L CA -0.150 54.771 54.840 0.134 0.000 0.814 128 L CB -0.128 41.836 42.059 -0.157 0.000 1.513 128 L HN 0.232 nan 8.230 nan 0.000 0.282 129 T N -0.450 114.178 114.554 0.123 0.000 2.841 129 T HA 0.490 4.841 4.350 0.001 0.000 0.276 129 T C 0.742 175.468 174.700 0.044 0.000 1.003 129 T CA -0.306 61.867 62.100 0.122 0.000 0.995 129 T CB 1.042 70.043 68.868 0.221 0.000 1.260 129 T HN 0.604 nan 8.240 nan 0.000 0.581 130 N N 0.507 119.235 118.700 0.046 0.000 2.309 130 N HA -0.072 4.668 4.740 0.001 0.000 0.182 130 N C 1.185 176.644 175.510 -0.085 0.000 1.018 130 N CA 0.954 54.000 53.050 -0.006 0.000 0.876 130 N CB -0.081 38.419 38.487 0.022 0.000 0.972 130 N HN 0.611 nan 8.380 nan 0.000 0.434 131 E N -0.590 119.544 120.200 -0.110 0.000 2.216 131 E HA 0.235 4.586 4.350 0.001 0.000 0.192 131 E C -0.319 175.835 176.600 -0.744 0.000 0.973 131 E CA 0.490 56.645 56.400 -0.410 0.000 0.851 131 E CB 0.244 29.760 29.700 -0.308 0.000 0.804 131 E HN 0.147 nan 8.360 nan 0.000 0.477 132 F N -1.466 118.517 119.950 0.055 0.000 2.626 132 F HA 0.422 4.949 4.527 0.001 0.000 0.311 132 F C -0.396 175.505 175.800 0.168 0.000 1.088 132 F CA -1.035 57.012 58.000 0.078 0.000 0.949 132 F CB 1.789 40.823 39.000 0.057 0.000 1.322 132 F HN -0.184 nan 8.300 nan 0.000 0.461 133 H N 2.596 121.818 119.070 0.253 0.000 2.597 133 H HA 0.336 4.892 4.556 0.001 0.000 0.225 133 H C -2.340 173.097 175.328 0.181 0.000 1.422 133 H CA -2.638 53.516 56.048 0.177 0.000 1.335 133 H CB 0.756 30.578 29.762 0.100 0.000 1.783 133 H HN 0.150 nan 8.280 nan 0.000 0.513 134 P HA -0.136 nan 4.420 nan 0.000 0.215 134 P C 1.486 178.899 177.300 0.188 0.000 1.157 134 P CA 1.724 64.917 63.100 0.155 0.000 0.859 134 P CB 0.115 31.843 31.700 0.047 0.000 0.786 135 T N -2.102 112.584 114.554 0.220 0.000 2.778 135 T HA -0.252 4.098 4.350 0.001 0.000 0.269 135 T C 2.066 176.684 174.700 -0.136 0.000 1.050 135 T CA 1.590 63.701 62.100 0.019 0.000 1.137 135 T CB -1.031 67.837 68.868 -0.000 0.000 0.860 135 T HN 0.069 nan 8.240 nan 0.000 0.468 136 Q N 1.436 121.032 119.800 -0.339 0.000 1.948 136 Q HA -0.018 4.322 4.340 0.001 0.000 0.205 136 Q C 2.103 178.013 176.000 -0.150 0.000 0.992 136 Q CA 1.641 57.245 55.803 -0.331 0.000 0.849 136 Q CB -0.953 27.395 28.738 -0.650 0.000 0.918 136 Q HN 0.549 nan 8.270 nan 0.000 0.421 137 L N 0.115 121.256 121.223 -0.137 0.000 2.349 137 L HA -0.135 4.206 4.340 0.001 0.000 0.220 137 L C 2.185 179.003 176.870 -0.087 0.000 1.130 137 L CA 0.728 55.509 54.840 -0.099 0.000 0.791 137 L CB -0.303 41.692 42.059 -0.106 0.000 0.918 137 L HN 0.327 nan 8.230 nan 0.000 0.444 138 L N -1.371 119.814 121.223 -0.065 0.000 2.044 138 L HA -0.188 4.153 4.340 0.001 0.000 0.205 138 L C 2.703 179.529 176.870 -0.073 0.000 1.075 138 L CA 1.189 55.989 54.840 -0.067 0.000 0.747 138 L CB -0.497 41.504 42.059 -0.097 0.000 0.903 138 L HN 0.314 nan 8.230 nan 0.000 0.435 139 A N 0.054 122.826 122.820 -0.080 0.000 1.883 139 A HA -0.254 4.067 4.320 0.001 0.000 0.217 139 A C 1.790 179.348 177.584 -0.043 0.000 1.186 139 A CA 2.106 54.109 52.037 -0.056 0.000 0.624 139 A CB -0.585 18.382 19.000 -0.056 0.000 0.822 139 A HN 0.399 nan 8.150 nan 0.000 0.444 140 D N 0.298 120.667 120.400 -0.052 0.000 2.087 140 D HA -0.147 4.493 4.640 0.001 0.000 0.192 140 D C 1.941 178.169 176.300 -0.120 0.000 0.993 140 D CA 1.304 55.265 54.000 -0.064 0.000 0.828 140 D CB -0.632 40.169 40.800 0.001 0.000 0.968 140 D HN 0.420 nan 8.370 nan 0.000 0.448 141 L N 0.035 121.163 121.223 -0.158 0.000 2.081 141 L HA -0.179 4.161 4.340 0.001 0.000 0.212 141 L C 2.459 179.398 176.870 0.116 0.000 1.080 141 L CA 0.534 55.245 54.840 -0.214 0.000 0.754 141 L CB -0.392 41.447 42.059 -0.368 0.000 0.893 141 L HN 0.073 nan 8.230 nan 0.000 0.433 142 L N -0.409 120.860 121.223 0.077 0.000 2.046 142 L HA -0.184 4.156 4.340 0.001 0.000 0.208 142 L C 2.498 179.421 176.870 0.087 0.000 1.077 142 L CA 2.110 57.007 54.840 0.094 0.000 0.747 142 L CB -0.647 41.433 42.059 0.034 0.000 0.896 142 L HN 0.195 nan 8.230 nan 0.000 0.432 143 T N -0.863 113.724 114.554 0.055 0.000 2.833 143 T HA -0.208 4.143 4.350 0.001 0.000 0.269 143 T C 1.881 176.686 174.700 0.174 0.000 1.054 143 T CA 1.946 64.115 62.100 0.115 0.000 1.135 143 T CB -0.286 68.594 68.868 0.021 0.000 0.869 143 T HN 0.318 nan 8.240 nan 0.000 0.466 144 M N 0.877 120.474 119.600 -0.004 0.000 2.099 144 M HA -0.102 4.378 4.480 0.001 0.000 0.262 144 M C 2.718 179.176 176.300 0.264 0.000 1.067 144 M CA 1.494 56.747 55.300 -0.077 0.000 1.124 144 M CB -0.479 31.943 32.600 -0.297 0.000 1.353 144 M HN 0.234 nan 8.290 nan 0.000 0.410 145 Q N 0.484 120.433 119.800 0.248 0.000 2.029 145 Q HA -0.251 4.089 4.340 0.001 0.000 0.209 145 Q C 1.873 177.912 176.000 0.064 0.000 0.999 145 Q CA 1.966 57.812 55.803 0.071 0.000 0.857 145 Q CB -0.529 28.201 28.738 -0.013 0.000 0.926 145 Q HN 0.620 nan 8.270 nan 0.000 0.415 146 E N -0.112 120.120 120.200 0.053 0.000 2.118 146 E HA -0.198 4.152 4.350 0.001 0.000 0.195 146 E C 1.513 178.034 176.600 -0.131 0.000 0.992 146 E CA 1.170 57.531 56.400 -0.065 0.000 0.804 146 E CB -0.159 29.476 29.700 -0.109 0.000 0.741 146 E HN 0.533 nan 8.360 nan 0.000 0.458 147 H N -0.857 118.301 119.070 0.147 0.000 2.539 147 H HA 0.246 4.803 4.556 0.001 0.000 0.269 147 H C 0.122 175.554 175.328 0.173 0.000 0.980 147 H CA 0.286 56.436 56.048 0.171 0.000 1.152 147 H CB 0.436 30.356 29.762 0.263 0.000 1.407 147 H HN -0.063 nan 8.280 nan 0.000 0.564 148 L N 2.467 123.836 121.223 0.244 0.000 2.511 148 L HA 0.260 4.601 4.340 0.001 0.000 0.252 148 L C -2.554 174.355 176.870 0.066 0.000 1.542 148 L CA -1.735 53.199 54.840 0.157 0.000 0.822 148 L CB 1.439 43.632 42.059 0.223 0.000 1.050 148 L HN -0.031 nan 8.230 nan 0.000 0.516 149 P HA 0.058 nan 4.420 nan 0.000 0.263 149 P C 0.907 178.191 177.300 -0.026 0.000 1.195 149 P CA 1.333 64.421 63.100 -0.020 0.000 0.762 149 P CB 1.543 33.225 31.700 -0.030 0.000 0.799 150 G N 3.596 112.365 108.800 -0.052 0.000 2.640 150 G HA2 -0.263 3.697 3.960 0.001 0.000 0.226 150 G HA3 -0.263 3.697 3.960 0.001 0.000 0.226 150 G C 0.278 175.145 174.900 -0.055 0.000 1.222 150 G CA -0.055 45.014 45.100 -0.051 0.000 0.729 150 G HN 0.595 nan 8.290 nan 0.000 0.516 151 K N 2.045 122.427 120.400 -0.030 0.000 2.489 151 K HA 0.488 4.808 4.320 0.001 0.000 0.278 151 K C 0.799 177.355 176.600 -0.074 0.000 1.000 151 K CA 0.338 56.615 56.287 -0.017 0.000 1.012 151 K CB 0.808 33.329 32.500 0.036 0.000 0.903 151 K HN 0.675 nan 8.250 nan 0.000 0.485 152 A N 2.751 125.531 122.820 -0.067 0.000 2.286 152 A HA 0.246 4.567 4.320 0.001 0.000 0.286 152 A C 0.502 178.067 177.584 -0.032 0.000 1.097 152 A CA -0.457 51.499 52.037 -0.134 0.000 0.821 152 A CB 0.102 19.065 19.000 -0.062 0.000 1.076 152 A HN 0.686 nan 8.150 nan 0.000 0.490 153 F N 0.531 120.504 119.950 0.039 0.000 2.250 153 F HA -0.142 4.385 4.527 0.001 0.000 0.301 153 F C 2.181 178.007 175.800 0.044 0.000 1.077 153 F CA 1.317 59.341 58.000 0.041 0.000 1.348 153 F CB -0.698 38.315 39.000 0.022 0.000 1.040 153 F HN 0.625 nan 8.300 nan 0.000 0.509 154 N N 0.890 119.711 118.700 0.201 0.000 2.334 154 N HA -0.194 4.546 4.740 0.001 0.000 0.187 154 N C 0.307 175.876 175.510 0.099 0.000 1.016 154 N CA 1.266 54.389 53.050 0.121 0.000 0.879 154 N CB -0.201 38.332 38.487 0.077 0.000 0.965 154 N HN 0.519 nan 8.380 nan 0.000 0.438 155 E N -0.834 119.430 120.200 0.106 0.000 3.858 155 E HA 0.313 4.664 4.350 0.001 0.000 0.208 155 E C -0.551 176.122 176.600 0.122 0.000 1.041 155 E CA -0.179 56.274 56.400 0.089 0.000 1.368 155 E CB 0.365 30.100 29.700 0.059 0.000 1.176 155 E HN 0.082 nan 8.360 nan 0.000 0.448 156 M N 0.660 120.362 119.600 0.169 0.000 2.446 156 M HA 0.387 4.867 4.480 0.001 0.000 0.294 156 M C -0.958 175.462 176.300 0.199 0.000 1.158 156 M CA -0.632 54.804 55.300 0.226 0.000 0.899 156 M CB 2.822 35.634 32.600 0.353 0.000 1.687 156 M HN -0.073 nan 8.290 nan 0.000 0.455 157 T N 3.424 118.098 114.554 0.199 0.000 2.758 157 T HA 0.577 4.927 4.350 0.001 0.000 0.285 157 T C -0.829 174.005 174.700 0.223 0.000 0.981 157 T CA -0.482 61.715 62.100 0.162 0.000 0.965 157 T CB 0.839 69.775 68.868 0.113 0.000 0.927 157 T HN 0.490 nan 8.240 nan 0.000 0.448 158 L N 4.382 125.715 121.223 0.183 0.000 2.296 158 L HA 0.651 4.991 4.340 0.001 0.000 0.286 158 L C -0.839 176.136 176.870 0.176 0.000 1.023 158 L CA -0.792 54.174 54.840 0.210 0.000 0.812 158 L CB 1.207 43.341 42.059 0.126 0.000 1.223 158 L HN 0.370 nan 8.230 nan 0.000 0.421 159 V N 4.785 124.826 119.914 0.212 0.000 2.398 159 V HA 0.257 4.377 4.120 0.001 0.000 0.286 159 V C -1.038 175.197 176.094 0.234 0.000 1.026 159 V CA -0.482 61.932 62.300 0.191 0.000 0.868 159 V CB 1.547 33.473 31.823 0.173 0.000 0.982 159 V HN 0.544 nan 8.190 nan 0.000 0.443 160 Y N 4.837 125.191 120.300 0.090 0.000 2.345 160 Y HA 0.739 5.289 4.550 0.001 0.000 0.331 160 Y C 0.103 176.058 175.900 0.092 0.000 0.959 160 Y CA -0.563 57.580 58.100 0.072 0.000 1.204 160 Y CB 1.094 39.505 38.460 -0.082 0.000 1.135 160 Y HN 0.722 nan 8.280 nan 0.000 0.477 161 A N 4.141 126.817 122.820 -0.240 0.000 2.306 161 A HA 0.920 5.241 4.320 0.001 0.000 0.330 161 A C 0.542 177.994 177.584 -0.220 0.000 1.146 161 A CA 0.146 52.130 52.037 -0.087 0.000 0.827 161 A CB 0.508 19.563 19.000 0.092 0.000 1.178 161 A HN 1.736 nan 8.150 nan 0.000 0.490 162 G N 0.490 109.220 108.800 -0.117 0.000 2.445 162 G HA2 0.049 4.009 3.960 0.001 0.000 0.212 162 G HA3 0.049 4.009 3.960 0.001 0.000 0.212 162 G C -0.577 174.327 174.900 0.008 0.000 1.217 162 G CA 0.144 45.222 45.100 -0.037 0.000 1.002 162 G HN 1.195 nan 8.290 nan 0.000 0.574 163 D N 1.095 121.567 120.400 0.121 0.000 2.312 163 D HA 0.689 5.329 4.640 0.001 0.000 0.252 163 D C 0.854 177.309 176.300 0.257 0.000 1.150 163 D CA 0.999 55.071 54.000 0.119 0.000 0.870 163 D CB 1.107 41.968 40.800 0.101 0.000 1.153 163 D HN 1.139 nan 8.370 nan 0.000 0.457 164 A N 4.372 127.309 122.820 0.195 0.000 2.390 164 A HA 0.122 4.443 4.320 0.001 0.000 0.225 164 A C 1.251 178.850 177.584 0.026 0.000 1.232 164 A CA -0.305 51.807 52.037 0.125 0.000 0.964 164 A CB 0.069 19.165 19.000 0.159 0.000 1.064 164 A HN 0.492 nan 8.150 nan 0.000 0.525 165 R N 2.090 122.620 120.500 0.050 0.000 2.893 165 R HA 0.267 4.608 4.340 0.001 0.000 0.243 165 R C -0.486 175.802 176.300 -0.019 0.000 1.481 165 R CA 0.668 56.776 56.100 0.013 0.000 1.250 165 R CB -0.853 29.464 30.300 0.029 0.000 1.213 165 R HN 0.832 nan 8.270 nan 0.000 0.609 166 N N -0.110 118.553 118.700 -0.061 0.000 3.465 166 N HA -0.071 4.669 4.740 0.001 0.000 0.244 166 N C -0.413 175.011 175.510 -0.145 0.000 1.454 166 N CA -0.931 52.070 53.050 -0.081 0.000 0.865 166 N CB 0.034 38.501 38.487 -0.032 0.000 1.439 166 N HN 0.148 nan 8.380 nan 0.000 0.480 167 N N 0.004 118.614 118.700 -0.150 0.000 2.430 167 N HA -0.156 4.584 4.740 0.001 0.000 0.186 167 N C 0.897 176.339 175.510 -0.114 0.000 1.032 167 N CA 1.496 54.439 53.050 -0.177 0.000 0.893 167 N CB -0.308 38.112 38.487 -0.112 0.000 0.957 167 N HN 0.493 nan 8.380 nan 0.000 0.442 168 M N 0.251 119.779 119.600 -0.119 0.000 2.193 168 M HA 0.140 4.621 4.480 0.001 0.000 0.265 168 M C 2.227 178.276 176.300 -0.419 0.000 1.071 168 M CA 1.192 56.372 55.300 -0.200 0.000 1.140 168 M CB -1.583 30.927 32.600 -0.150 0.000 1.369 168 M HN 0.361 nan 8.290 nan 0.000 0.423 169 G N 0.747 109.316 108.800 -0.386 0.000 2.433 169 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 169 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 169 G C 1.390 176.133 174.900 -0.262 0.000 1.186 169 G CA 0.789 45.656 45.100 -0.389 0.000 0.779 169 G HN 0.384 nan 8.290 nan 0.000 0.543 170 N N 1.070 119.646 118.700 -0.206 0.000 2.094 170 N HA -0.102 4.638 4.740 0.001 0.000 0.191 170 N C 2.455 177.949 175.510 -0.026 0.000 1.023 170 N CA 1.502 54.463 53.050 -0.149 0.000 0.857 170 N CB -0.525 37.742 38.487 -0.368 0.000 1.013 170 N HN 0.235 nan 8.380 nan 0.000 0.426 171 S N 0.361 116.037 115.700 -0.040 0.000 2.402 171 S HA 0.044 4.515 4.470 0.001 0.000 0.229 171 S C 1.871 176.411 174.600 -0.099 0.000 1.021 171 S CA 0.661 58.876 58.200 0.025 0.000 0.974 171 S CB -0.020 63.197 63.200 0.029 0.000 0.800 171 S HN 0.245 nan 8.310 nan 0.000 0.484 172 M N 1.175 120.639 119.600 -0.228 0.000 2.132 172 M HA 0.025 4.506 4.480 0.001 0.000 0.263 172 M C 2.036 178.238 176.300 -0.162 0.000 1.065 172 M CA 1.251 56.395 55.300 -0.259 0.000 1.122 172 M CB -1.563 30.816 32.600 -0.370 0.000 1.365 172 M HN 0.294 nan 8.290 nan 0.000 0.411 173 L N -0.086 121.058 121.223 -0.133 0.000 1.989 173 L HA -0.245 4.095 4.340 0.001 0.000 0.211 173 L C 2.394 179.236 176.870 -0.047 0.000 1.071 173 L CA 1.519 56.309 54.840 -0.083 0.000 0.749 173 L CB -0.863 41.160 42.059 -0.061 0.000 0.890 173 L HN 0.378 nan 8.230 nan 0.000 0.431 174 E N 0.091 120.287 120.200 -0.007 0.000 2.160 174 E HA -0.222 4.128 4.350 0.001 0.000 0.195 174 E C 2.240 178.815 176.600 -0.043 0.000 0.991 174 E CA 1.069 57.463 56.400 -0.010 0.000 0.810 174 E CB -0.162 29.540 29.700 0.003 0.000 0.742 174 E HN 0.536 nan 8.360 nan 0.000 0.466 175 A N 1.818 124.594 122.820 -0.074 0.000 1.855 175 A HA -0.097 4.224 4.320 0.001 0.000 0.215 175 A C 2.473 179.994 177.584 -0.106 0.000 1.191 175 A CA 1.671 53.641 52.037 -0.113 0.000 0.613 175 A CB -0.796 18.103 19.000 -0.168 0.000 0.829 175 A HN 0.289 nan 8.150 nan 0.000 0.442 176 A N -0.008 122.754 122.820 -0.097 0.000 1.892 176 A HA 0.036 4.357 4.320 0.001 0.000 0.218 176 A C 2.546 180.106 177.584 -0.040 0.000 1.188 176 A CA 2.666 54.661 52.037 -0.071 0.000 0.631 176 A CB -1.257 17.705 19.000 -0.064 0.000 0.822 176 A HN 1.245 nan 8.150 nan 0.000 0.447 177 A N -0.557 122.242 122.820 -0.035 0.000 1.948 177 A HA -0.096 4.225 4.320 0.001 0.000 0.220 177 A C 1.952 179.534 177.584 -0.003 0.000 1.177 177 A CA 1.679 53.705 52.037 -0.018 0.000 0.636 177 A CB -0.537 18.451 19.000 -0.020 0.000 0.815 177 A HN 0.503 nan 8.150 nan 0.000 0.449 178 L N -1.349 119.872 121.223 -0.004 0.000 2.592 178 L HA 0.066 4.406 4.340 0.001 0.000 0.227 178 L C 1.652 178.548 176.870 0.042 0.000 1.127 178 L CA 0.777 55.631 54.840 0.024 0.000 0.884 178 L CB -0.113 41.966 42.059 0.034 0.000 1.065 178 L HN 0.350 nan 8.230 nan 0.000 0.457 179 T N -1.405 113.164 114.554 0.024 0.000 3.028 179 T HA 0.191 4.542 4.350 0.001 0.000 0.250 179 T C 1.143 175.904 174.700 0.101 0.000 0.979 179 T CA 0.740 62.879 62.100 0.066 0.000 1.004 179 T CB 0.859 69.683 68.868 -0.073 0.000 1.120 179 T HN 0.366 nan 8.240 nan 0.000 0.482 180 G N 1.981 110.813 108.800 0.054 0.000 2.165 180 G HA2 -0.176 3.785 3.960 0.001 0.000 0.226 180 G HA3 -0.176 3.785 3.960 0.001 0.000 0.226 180 G C -0.107 174.832 174.900 0.065 0.000 1.035 180 G CA -0.262 44.872 45.100 0.057 0.000 0.744 180 G HN 0.478 nan 8.290 nan 0.000 0.501 181 L N 0.607 121.855 121.223 0.041 0.000 2.371 181 L HA 0.364 4.704 4.340 0.001 0.000 0.272 181 L C 0.642 177.532 176.870 0.033 0.000 1.124 181 L CA -0.589 54.279 54.840 0.046 0.000 0.816 181 L CB 0.929 42.987 42.059 -0.003 0.000 1.129 181 L HN 0.224 nan 8.230 nan 0.000 0.448 182 D N 4.350 124.782 120.400 0.054 0.000 2.455 182 D HA 0.078 4.719 4.640 0.001 0.000 0.234 182 D C -0.710 175.616 176.300 0.043 0.000 1.224 182 D CA -0.081 53.945 54.000 0.043 0.000 0.999 182 D CB 0.259 41.094 40.800 0.058 0.000 1.072 182 D HN 0.139 nan 8.370 nan 0.000 0.514 183 L N 4.287 125.517 121.223 0.012 0.000 2.272 183 L HA 0.492 4.832 4.340 0.001 0.000 0.289 183 L C -0.819 176.046 176.870 -0.007 0.000 1.032 183 L CA -0.639 54.204 54.840 0.004 0.000 0.810 183 L CB 0.634 42.672 42.059 -0.035 0.000 1.205 183 L HN 0.285 nan 8.230 nan 0.000 0.422 184 R N 5.333 125.852 120.500 0.031 0.000 2.343 184 R HA 0.549 4.889 4.340 0.001 0.000 0.320 184 R C -0.904 175.430 176.300 0.058 0.000 0.956 184 R CA -0.317 55.797 56.100 0.025 0.000 0.836 184 R CB 1.664 32.002 30.300 0.064 0.000 1.151 184 R HN 0.585 nan 8.270 nan 0.000 0.450 185 L N 3.496 124.713 121.223 -0.010 0.000 2.255 185 L HA 0.420 4.760 4.340 0.001 0.000 0.289 185 L C -0.527 176.462 176.870 0.198 0.000 1.046 185 L CA -0.923 53.963 54.840 0.077 0.000 0.816 185 L CB 1.378 43.382 42.059 -0.092 0.000 1.197 185 L HN 0.326 nan 8.230 nan 0.000 0.427 186 V N 3.694 123.749 119.914 0.234 0.000 2.288 186 V HA 0.755 4.875 4.120 0.001 0.000 0.266 186 V C 0.241 176.296 176.094 -0.066 0.000 1.048 186 V CA -0.194 62.237 62.300 0.219 0.000 0.842 186 V CB 0.753 32.712 31.823 0.226 0.000 1.064 186 V HN 0.864 nan 8.190 nan 0.000 0.472 187 A N 7.136 129.881 122.820 -0.124 0.000 2.605 187 A HA 0.866 5.187 4.320 0.001 0.000 0.294 187 A C -3.141 174.007 177.584 -0.727 0.000 1.062 187 A CA -1.336 50.320 52.037 -0.635 0.000 0.682 187 A CB 1.897 20.804 19.000 -0.155 0.000 1.278 187 A HN 0.450 nan 8.150 nan 0.000 0.410 188 P HA 0.015 nan 4.420 nan 0.000 0.267 188 P C 0.216 177.013 177.300 -0.838 0.000 1.201 188 P CA 0.534 63.337 63.100 -0.495 0.000 0.775 188 P CB 0.590 32.132 31.700 -0.263 0.000 0.854 189 Q N 2.402 121.677 119.800 -0.874 0.000 2.112 189 Q HA -0.205 4.136 4.340 0.001 0.000 0.206 189 Q C 2.311 178.011 176.000 -0.501 0.000 0.987 189 Q CA 2.657 57.886 55.803 -0.957 0.000 0.858 189 Q CB -0.875 27.561 28.738 -0.503 0.000 0.905 189 Q HN 0.625 nan 8.270 nan 0.000 0.420 190 A N -0.309 122.317 122.820 -0.323 0.000 2.125 190 A HA -0.137 4.183 4.320 0.001 0.000 0.219 190 A C 1.355 178.864 177.584 -0.126 0.000 1.156 190 A CA 0.883 52.816 52.037 -0.173 0.000 0.671 190 A CB -0.317 18.600 19.000 -0.139 0.000 0.794 190 A HN 0.493 nan 8.150 nan 0.000 0.459 191 C N -0.354 118.829 119.300 -0.195 0.000 2.306 191 C HA 0.353 4.813 4.460 0.001 0.000 0.341 191 C C -0.646 174.385 174.990 0.068 0.000 1.381 191 C CA -1.205 57.754 59.018 -0.098 0.000 1.784 191 C CB -1.941 25.703 27.740 -0.159 0.000 2.555 191 C HN 0.575 nan 8.230 nan 0.000 0.565 192 W N 2.243 123.510 121.300 -0.055 0.000 2.819 192 W HA 0.408 5.069 4.660 0.001 0.000 0.337 192 W C -2.334 174.153 176.519 -0.053 0.000 1.077 192 W CA -2.879 54.435 57.345 -0.051 0.000 1.226 192 W CB 0.522 29.956 29.460 -0.043 0.000 1.419 192 W HN 0.001 nan 8.180 nan 0.000 0.502 193 P HA -0.031 nan 4.420 nan 0.000 0.271 193 P C -0.046 177.267 177.300 0.022 0.000 1.244 193 P CA 0.060 63.171 63.100 0.018 0.000 0.793 193 P CB 1.083 32.750 31.700 -0.055 0.000 0.984 194 E N 0.926 121.122 120.200 -0.006 0.000 2.354 194 E HA 0.119 4.470 4.350 0.001 0.000 0.269 194 E C 0.981 177.581 176.600 0.000 0.000 1.036 194 E CA -0.174 56.229 56.400 0.005 0.000 0.876 194 E CB 1.271 30.967 29.700 -0.006 0.000 1.009 194 E HN 0.440 nan 8.360 nan 0.000 0.416 195 A N 5.403 128.231 122.820 0.013 0.000 1.882 195 A HA -0.322 3.999 4.320 0.001 0.000 0.220 195 A C 2.240 179.823 177.584 -0.002 0.000 1.253 195 A CA 3.537 55.580 52.037 0.009 0.000 0.664 195 A CB -1.432 17.578 19.000 0.017 0.000 0.838 195 A HN 0.952 nan 8.150 nan 0.000 0.460 196 A N -0.945 121.877 122.820 0.003 0.000 1.859 196 A HA -0.151 4.169 4.320 0.001 0.000 0.217 196 A C 2.300 179.885 177.584 0.001 0.000 1.198 196 A CA 1.798 53.836 52.037 0.003 0.000 0.629 196 A CB -0.784 18.221 19.000 0.008 0.000 0.830 196 A HN 0.581 nan 8.150 nan 0.000 0.446 197 L N -0.212 121.014 121.223 0.005 0.000 2.083 197 L HA -0.167 4.174 4.340 0.001 0.000 0.209 197 L C 2.518 179.381 176.870 -0.012 0.000 1.083 197 L CA 1.466 56.314 54.840 0.013 0.000 0.752 197 L CB -0.276 41.798 42.059 0.026 0.000 0.899 197 L HN 0.319 nan 8.230 nan 0.000 0.433 198 V N -0.935 118.961 119.914 -0.031 0.000 2.427 198 V HA -0.258 3.862 4.120 0.001 0.000 0.248 198 V C 2.474 178.540 176.094 -0.047 0.000 1.051 198 V CA 2.142 64.407 62.300 -0.058 0.000 1.048 198 V CB -0.896 30.875 31.823 -0.087 0.000 0.666 198 V HN 0.484 nan 8.190 nan 0.000 0.456 199 T N -0.164 114.372 114.554 -0.031 0.000 2.674 199 T HA -0.254 4.096 4.350 0.001 0.000 0.265 199 T C 1.874 176.561 174.700 -0.021 0.000 1.039 199 T CA 1.902 63.987 62.100 -0.024 0.000 1.150 199 T CB -0.226 68.633 68.868 -0.014 0.000 0.864 199 T HN 0.672 nan 8.240 nan 0.000 0.427 200 E N -0.058 120.133 120.200 -0.015 0.000 2.051 200 E HA -0.160 4.190 4.350 0.001 0.000 0.192 200 E C 2.148 178.737 176.600 -0.017 0.000 0.991 200 E CA 1.374 57.766 56.400 -0.013 0.000 0.799 200 E CB -0.207 29.489 29.700 -0.006 0.000 0.748 200 E HN 0.468 nan 8.360 nan 0.000 0.449 201 C N 0.483 119.770 119.300 -0.022 0.000 2.450 201 C HA 0.060 4.520 4.460 0.001 0.000 0.279 201 C C 2.689 177.660 174.990 -0.032 0.000 1.335 201 C CA 0.533 59.536 59.018 -0.026 0.000 1.749 201 C CB -1.030 26.692 27.740 -0.030 0.000 1.963 201 C HN 0.482 nan 8.230 nan 0.000 0.501 202 R N 1.654 122.131 120.500 -0.038 0.000 2.070 202 R HA -0.133 4.208 4.340 0.001 0.000 0.232 202 R C 2.307 178.592 176.300 -0.025 0.000 1.138 202 R CA 1.964 58.041 56.100 -0.039 0.000 0.936 202 R CB -0.555 29.718 30.300 -0.046 0.000 0.839 202 R HN 0.404 nan 8.270 nan 0.000 0.429 203 A N 0.979 123.786 122.820 -0.021 0.000 1.903 203 A HA -0.214 4.106 4.320 0.001 0.000 0.219 203 A C 2.135 179.713 177.584 -0.010 0.000 1.191 203 A CA 1.760 53.789 52.037 -0.014 0.000 0.638 203 A CB -0.711 18.281 19.000 -0.013 0.000 0.823 203 A HN 0.345 nan 8.150 nan 0.000 0.451 204 L N -0.669 120.547 121.223 -0.012 0.000 2.093 204 L HA -0.078 4.262 4.340 0.001 0.000 0.208 204 L C 3.017 179.885 176.870 -0.003 0.000 1.085 204 L CA 1.693 56.529 54.840 -0.007 0.000 0.755 204 L CB -0.759 41.295 42.059 -0.009 0.000 0.904 204 L HN 0.400 nan 8.230 nan 0.000 0.435 205 A N -0.925 121.890 122.820 -0.009 0.000 1.865 205 A HA -0.287 4.033 4.320 0.001 0.000 0.217 205 A C 2.269 179.855 177.584 0.003 0.000 1.191 205 A CA 1.852 53.885 52.037 -0.006 0.000 0.623 205 A CB -0.608 18.381 19.000 -0.019 0.000 0.826 205 A HN 0.493 nan 8.150 nan 0.000 0.444 206 Q N -1.154 118.645 119.800 -0.002 0.000 2.061 206 Q HA -0.268 4.072 4.340 0.001 0.000 0.204 206 Q C 2.369 178.373 176.000 0.007 0.000 0.984 206 Q CA 1.774 57.578 55.803 0.002 0.000 0.846 206 Q CB -0.218 28.518 28.738 -0.003 0.000 0.902 206 Q HN 0.820 nan 8.270 nan 0.000 0.421 207 Q N 0.234 120.037 119.800 0.005 0.000 2.234 207 Q HA -0.162 4.178 4.340 0.001 0.000 0.206 207 Q C 1.007 177.016 176.000 0.014 0.000 0.980 207 Q CA 0.943 56.750 55.803 0.007 0.000 0.869 207 Q CB 0.168 28.909 28.738 0.004 0.000 0.912 207 Q HN 0.346 nan 8.270 nan 0.000 0.436 208 N N -1.559 117.153 118.700 0.019 0.000 2.280 208 N HA 0.073 4.813 4.740 0.001 0.000 0.192 208 N C 0.424 175.956 175.510 0.036 0.000 1.109 208 N CA 0.918 53.986 53.050 0.030 0.000 0.855 208 N CB 1.483 39.992 38.487 0.037 0.000 0.974 208 N HN 0.384 nan 8.380 nan 0.000 0.482 209 G N -0.403 108.414 108.800 0.029 0.000 2.168 209 G HA2 -0.141 3.820 3.960 0.001 0.000 0.197 209 G HA3 -0.141 3.820 3.960 0.001 0.000 0.197 209 G C 0.320 175.242 174.900 0.036 0.000 0.997 209 G CA -0.120 45.000 45.100 0.033 0.000 0.658 209 G HN 0.585 nan 8.290 nan 0.000 0.513 210 G N -0.579 108.239 108.800 0.030 0.000 3.217 210 G HA2 0.749 4.710 3.960 0.001 0.000 0.213 210 G HA3 0.749 4.710 3.960 0.001 0.000 0.213 210 G C -0.790 174.116 174.900 0.011 0.000 1.294 210 G CA -0.014 45.102 45.100 0.027 0.000 0.987 210 G HN 1.146 nan 8.290 nan 0.000 0.584 211 N N -1.849 116.851 118.700 0.001 0.000 3.049 211 N HA 0.182 4.922 4.740 0.001 0.000 0.244 211 N C -1.697 173.795 175.510 -0.031 0.000 1.203 211 N CA -0.615 52.426 53.050 -0.015 0.000 0.945 211 N CB 1.104 39.583 38.487 -0.012 0.000 1.616 211 N HN 0.392 nan 8.380 nan 0.000 0.505 212 I N 2.259 122.797 120.570 -0.054 0.000 2.291 212 I HA 0.238 4.408 4.170 0.001 0.000 0.292 212 I C 0.120 176.169 176.117 -0.114 0.000 1.064 212 I CA -0.420 60.828 61.300 -0.087 0.000 1.269 212 I CB 0.835 38.770 38.000 -0.107 0.000 1.418 212 I HN 0.541 nan 8.210 nan 0.000 0.485 213 T N 5.265 119.758 114.554 -0.102 0.000 2.743 213 T HA 0.491 4.842 4.350 0.001 0.000 0.292 213 T C -0.257 174.335 174.700 -0.179 0.000 0.972 213 T CA -0.786 61.247 62.100 -0.111 0.000 0.967 213 T CB 1.253 70.096 68.868 -0.042 0.000 0.926 213 T HN 0.179 nan 8.240 nan 0.000 0.459 214 L N 3.801 124.833 121.223 -0.319 0.000 2.262 214 L HA 0.539 4.879 4.340 0.001 0.000 0.288 214 L C 0.491 177.196 176.870 -0.275 0.000 1.035 214 L CA -0.196 54.240 54.840 -0.673 0.000 0.820 214 L CB 0.908 42.113 42.059 -1.424 0.000 1.204 214 L HN 0.880 nan 8.230 nan 0.000 0.424 215 T N 1.287 115.949 114.554 0.181 0.000 2.906 215 T HA 0.377 4.728 4.350 0.001 0.000 0.295 215 T C 0.646 175.710 174.700 0.606 0.000 1.061 215 T CA -0.378 61.972 62.100 0.416 0.000 1.000 215 T CB 1.777 70.777 68.868 0.219 0.000 1.103 215 T HN 0.692 nan 8.240 nan 0.000 0.486 216 E N 0.968 121.402 120.200 0.391 0.000 2.389 216 E HA 0.077 4.427 4.350 0.001 0.000 0.199 216 E C -0.573 176.238 176.600 0.351 0.000 0.978 216 E CA 0.074 56.650 56.400 0.294 0.000 0.912 216 E CB 0.276 30.052 29.700 0.125 0.000 0.907 216 E HN 0.666 nan 8.360 nan 0.000 0.494 217 D N 1.883 122.425 120.400 0.237 0.000 2.357 217 D HA -0.036 4.605 4.640 0.001 0.000 0.265 217 D C 1.113 177.505 176.300 0.154 0.000 1.334 217 D CA -0.001 54.093 54.000 0.158 0.000 0.984 217 D CB 0.982 41.853 40.800 0.120 0.000 1.077 217 D HN -0.172 nan 8.370 nan 0.000 0.514 218 V N 2.873 122.857 119.914 0.117 0.000 2.220 218 V HA -0.393 3.727 4.120 0.001 0.000 0.250 218 V C 2.466 178.616 176.094 0.092 0.000 1.053 218 V CA 2.430 64.794 62.300 0.107 0.000 1.019 218 V CB -0.905 30.928 31.823 0.017 0.000 0.646 218 V HN 0.702 nan 8.190 nan 0.000 0.455 219 A N -0.065 122.790 122.820 0.058 0.000 1.892 219 A HA -0.260 4.061 4.320 0.001 0.000 0.218 219 A C 2.248 179.869 177.584 0.062 0.000 1.188 219 A CA 2.364 54.432 52.037 0.052 0.000 0.631 219 A CB -0.547 18.475 19.000 0.036 0.000 0.822 219 A HN 0.644 nan 8.150 nan 0.000 0.447 220 K N -1.027 119.413 120.400 0.067 0.000 1.985 220 K HA -0.110 4.210 4.320 0.001 0.000 0.210 220 K C 2.173 178.821 176.600 0.081 0.000 1.047 220 K CA 1.310 57.638 56.287 0.068 0.000 0.932 220 K CB -0.709 31.833 32.500 0.070 0.000 0.716 220 K HN 0.448 nan 8.250 nan 0.000 0.439 221 G N 1.101 109.965 108.800 0.107 0.000 2.448 221 G HA2 -0.167 3.793 3.960 0.001 0.000 0.219 221 G HA3 -0.167 3.793 3.960 0.001 0.000 0.219 221 G C 1.524 176.489 174.900 0.108 0.000 1.127 221 G CA 0.472 45.641 45.100 0.115 0.000 0.766 221 G HN 0.112 nan 8.290 nan 0.000 0.552 222 V N 0.087 120.064 119.914 0.105 0.000 3.052 222 V HA -0.011 4.109 4.120 0.001 0.000 0.254 222 V C 2.268 178.406 176.094 0.074 0.000 1.100 222 V CA 1.332 63.690 62.300 0.097 0.000 1.112 222 V CB 0.439 32.320 31.823 0.097 0.000 0.738 222 V HN 0.411 nan 8.190 nan 0.000 0.469 223 E N 2.072 122.311 120.200 0.063 0.000 2.755 223 E HA -0.312 4.039 4.350 0.001 0.000 0.241 223 E C 1.549 178.174 176.600 0.042 0.000 0.977 223 E CA 2.338 58.767 56.400 0.049 0.000 1.398 223 E CB -1.049 28.680 29.700 0.047 0.000 1.343 223 E HN 0.519 nan 8.360 nan 0.000 0.482 224 G N -1.228 107.599 108.800 0.045 0.000 4.644 224 G HA2 0.591 4.551 3.960 0.001 0.000 0.307 224 G HA3 0.591 4.551 3.960 0.001 0.000 0.307 224 G C -0.414 174.511 174.900 0.042 0.000 1.331 224 G CA 0.130 45.252 45.100 0.037 0.000 1.059 224 G HN 0.517 nan 8.290 nan 0.000 0.590 225 A N 0.146 122.997 122.820 0.051 0.000 2.548 225 A HA 0.257 4.578 4.320 0.001 0.000 0.247 225 A C 1.094 178.687 177.584 0.014 0.000 1.067 225 A CA 0.099 52.175 52.037 0.065 0.000 0.757 225 A CB 0.493 19.544 19.000 0.084 0.000 0.996 225 A HN 0.333 nan 8.150 nan 0.000 0.504 226 D N 1.069 121.482 120.400 0.022 0.000 2.162 226 D HA 0.115 4.756 4.640 0.001 0.000 0.205 226 D C -0.409 175.607 176.300 -0.473 0.000 0.964 226 D CA 1.391 55.307 54.000 -0.141 0.000 0.847 226 D CB 0.137 40.946 40.800 0.015 0.000 0.988 226 D HN 0.524 nan 8.370 nan 0.000 0.480 227 F N 0.013 120.009 119.950 0.076 0.000 2.565 227 F HA 0.478 5.006 4.527 0.001 0.000 0.313 227 F C 0.024 175.885 175.800 0.102 0.000 1.091 227 F CA -0.865 57.177 58.000 0.070 0.000 0.915 227 F CB 2.120 41.159 39.000 0.064 0.000 1.208 227 F HN -0.333 nan 8.300 nan 0.000 0.453 228 I N 2.440 123.179 120.570 0.282 0.000 2.509 228 I HA 0.336 4.506 4.170 0.001 0.000 0.293 228 I C -1.598 174.664 176.117 0.242 0.000 1.020 228 I CA -1.017 60.445 61.300 0.269 0.000 1.088 228 I CB 2.388 40.542 38.000 0.257 0.000 1.267 228 I HN 0.508 nan 8.210 nan 0.000 0.430 229 Y N 4.379 124.714 120.300 0.058 0.000 2.425 229 Y HA 0.638 5.188 4.550 0.001 0.000 0.344 229 Y C -0.247 175.511 175.900 -0.237 0.000 0.969 229 Y CA -0.442 57.601 58.100 -0.094 0.000 1.052 229 Y CB 2.104 40.580 38.460 0.027 0.000 1.215 229 Y HN 0.606 nan 8.280 nan 0.000 0.451 230 T N 3.209 117.759 114.554 -0.006 0.000 2.754 230 T HA 0.532 4.882 4.350 0.001 0.000 0.296 230 T C -2.236 172.232 174.700 -0.388 0.000 1.205 230 T CA -0.390 61.573 62.100 -0.227 0.000 1.009 230 T CB 1.719 70.556 68.868 -0.052 0.000 1.368 230 T HN 0.718 nan 8.240 nan 0.000 0.509 231 D N -0.318 119.866 120.400 -0.359 0.000 2.639 231 D HA 0.441 5.081 4.640 0.001 0.000 0.271 231 D C -0.713 175.494 176.300 -0.155 0.000 1.254 231 D CA -0.337 53.432 54.000 -0.384 0.000 0.810 231 D CB 1.724 42.541 40.800 0.028 0.000 1.351 231 D HN 0.470 nan 8.370 nan 0.000 0.427 232 V N 2.673 122.514 119.914 -0.122 0.000 2.902 232 V HA -0.144 3.976 4.120 0.001 0.000 0.297 232 V C 0.915 177.009 176.094 -0.000 0.000 1.230 232 V CA 0.768 62.931 62.300 -0.228 0.000 1.344 232 V CB 0.262 31.891 31.823 -0.323 0.000 0.889 232 V HN 0.562 nan 8.190 nan 0.000 0.515 233 W N 3.400 124.687 121.300 -0.020 0.000 2.526 233 W HA 0.183 4.844 4.660 0.001 0.000 0.294 233 W C 0.807 177.328 176.519 0.004 0.000 1.181 233 W CA 0.983 58.328 57.345 -0.001 0.000 1.373 233 W CB -0.847 28.614 29.460 0.001 0.000 1.112 233 W HN 0.568 nan 8.180 nan 0.000 0.545 247 I N 2.210 122.600 120.570 -0.300 0.000 2.423 247 I HA -0.229 3.941 4.170 0.001 0.000 0.254 247 I C 2.457 178.327 176.117 -0.413 0.000 1.151 247 I CA 1.497 62.544 61.300 -0.422 0.000 1.421 247 I CB -0.301 37.490 38.000 -0.348 0.000 1.079 247 I HN 0.242 nan 8.210 nan 0.000 0.431 248 A N 1.882 124.540 122.820 -0.270 0.000 1.827 248 A HA -0.211 4.109 4.320 0.001 0.000 0.215 248 A C 2.009 179.473 177.584 -0.200 0.000 1.212 248 A CA 2.012 53.942 52.037 -0.177 0.000 0.624 248 A CB -1.021 17.910 19.000 -0.114 0.000 0.853 248 A HN 0.357 nan 8.150 nan 0.000 0.450 249 L N -0.905 120.206 121.223 -0.186 0.000 2.201 249 L HA 0.034 4.374 4.340 0.001 0.000 0.212 249 L C 2.019 178.802 176.870 -0.144 0.000 1.105 249 L CA 1.195 55.952 54.840 -0.139 0.000 0.775 249 L CB -1.447 40.538 42.059 -0.124 0.000 0.913 249 L HN 0.317 nan 8.230 nan 0.000 0.440 250 L N -1.091 119.895 121.223 -0.394 0.000 2.341 250 L HA 0.055 4.395 4.340 0.001 0.000 0.214 250 L C 2.798 179.275 176.870 -0.655 0.000 1.115 250 L CA 0.367 54.854 54.840 -0.588 0.000 0.820 250 L CB -0.305 41.025 42.059 -1.216 0.000 0.944 250 L HN 0.251 nan 8.230 nan 0.000 0.452 251 R N 0.570 120.685 120.500 -0.642 0.000 2.122 251 R HA -0.212 4.128 4.340 0.001 0.000 0.236 251 R C 1.867 178.097 176.300 -0.117 0.000 1.129 251 R CA 1.802 57.685 56.100 -0.362 0.000 0.925 251 R CB -0.131 30.056 30.300 -0.188 0.000 0.850 251 R HN 0.246 nan 8.270 nan 0.000 0.431 252 E N -0.252 119.827 120.200 -0.201 0.000 2.448 252 E HA -0.198 4.153 4.350 0.001 0.000 0.203 252 E C 1.122 177.451 176.600 -0.453 0.000 1.046 252 E CA 1.082 57.290 56.400 -0.320 0.000 0.871 252 E CB -0.168 29.252 29.700 -0.467 0.000 0.790 252 E HN 0.537 nan 8.360 nan 0.000 0.545 253 Y N 0.385 120.684 120.300 -0.000 0.000 2.457 253 Y HA 0.110 4.661 4.550 0.001 0.000 0.263 253 Y C 1.191 177.194 175.900 0.172 0.000 1.164 253 Y CA -0.371 57.768 58.100 0.064 0.000 1.274 253 Y CB 0.121 38.591 38.460 0.016 0.000 1.097 253 Y HN -0.031 nan 8.280 nan 0.000 0.523 254 Q N 1.592 121.595 119.800 0.340 0.000 2.308 254 Q HA 0.006 4.346 4.340 0.001 0.000 0.313 254 Q C -0.511 175.596 176.000 0.179 0.000 1.075 254 Q CA 0.053 56.057 55.803 0.336 0.000 0.995 254 Q CB 0.591 29.506 28.738 0.295 0.000 1.107 254 Q HN 0.038 nan 8.270 nan 0.000 0.380 255 V N 6.204 126.195 119.914 0.129 0.000 2.405 255 V HA 0.087 4.208 4.120 0.001 0.000 0.264 255 V C -0.003 176.065 176.094 -0.043 0.000 1.048 255 V CA -0.160 62.166 62.300 0.043 0.000 0.966 255 V CB 0.094 31.931 31.823 0.024 0.000 1.015 255 V HN 0.861 nan 8.190 nan 0.000 0.477 256 N N 2.458 121.147 118.700 -0.019 0.000 2.701 256 N HA 0.342 5.082 4.740 0.001 0.000 0.290 256 N C 0.901 176.390 175.510 -0.036 0.000 1.338 256 N CA -0.315 52.715 53.050 -0.034 0.000 0.799 256 N CB 1.021 39.512 38.487 0.006 0.000 1.491 256 N HN 0.283 nan 8.380 nan 0.000 0.540 257 S N -1.179 114.503 115.700 -0.031 0.000 2.442 257 S HA -0.255 4.216 4.470 0.001 0.000 0.236 257 S C 1.510 176.106 174.600 -0.006 0.000 1.007 257 S CA 1.222 59.409 58.200 -0.023 0.000 0.965 257 S CB -0.456 62.734 63.200 -0.016 0.000 0.773 257 S HN 0.733 nan 8.310 nan 0.000 0.504 258 K N 1.308 121.708 120.400 0.000 0.000 2.097 258 K HA 0.053 4.373 4.320 0.001 0.000 0.205 258 K C 2.249 178.856 176.600 0.012 0.000 1.050 258 K CA 1.304 57.595 56.287 0.006 0.000 0.938 258 K CB -0.332 32.172 32.500 0.006 0.000 0.718 258 K HN 0.421 nan 8.250 nan 0.000 0.442 259 M N -0.040 119.570 119.600 0.016 0.000 2.132 259 M HA -0.125 4.355 4.480 0.001 0.000 0.263 259 M C 1.755 178.074 176.300 0.033 0.000 1.065 259 M CA 1.296 56.616 55.300 0.034 0.000 1.122 259 M CB 0.062 32.693 32.600 0.052 0.000 1.365 259 M HN 0.242 nan 8.290 nan 0.000 0.411 260 M N -0.445 119.166 119.600 0.017 0.000 2.117 260 M HA -0.216 4.264 4.480 0.001 0.000 0.262 260 M C 2.034 178.341 176.300 0.011 0.000 1.065 260 M CA 1.779 57.088 55.300 0.014 0.000 1.114 260 M CB -1.371 31.226 32.600 -0.006 0.000 1.361 260 M HN 0.298 nan 8.290 nan 0.000 0.408 261 Q N 0.524 120.328 119.800 0.008 0.000 2.050 261 Q HA 0.004 4.344 4.340 0.001 0.000 0.202 261 Q C 1.959 177.967 176.000 0.013 0.000 0.980 261 Q CA 1.153 56.960 55.803 0.008 0.000 0.840 261 Q CB -0.361 28.381 28.738 0.006 0.000 0.898 261 Q HN 0.458 nan 8.270 nan 0.000 0.424 262 L N 0.778 122.012 121.223 0.019 0.000 2.651 262 L HA -0.152 4.188 4.340 0.001 0.000 0.236 262 L C 1.745 178.632 176.870 0.029 0.000 1.173 262 L CA 1.269 56.123 54.840 0.024 0.000 0.843 262 L CB -0.699 41.378 42.059 0.029 0.000 0.964 262 L HN 0.445 nan 8.230 nan 0.000 0.454 263 T N -4.666 109.904 114.554 0.026 0.000 3.088 263 T HA 0.080 4.430 4.350 0.001 0.000 0.259 263 T C 1.616 176.326 174.700 0.017 0.000 1.122 263 T CA 0.461 62.576 62.100 0.026 0.000 1.095 263 T CB 0.168 69.048 68.868 0.019 0.000 0.930 263 T HN 0.436 nan 8.240 nan 0.000 0.508 264 G N 1.679 110.487 108.800 0.013 0.000 2.180 264 G HA2 -0.298 3.663 3.960 0.001 0.000 0.263 264 G HA3 -0.298 3.663 3.960 0.001 0.000 0.263 264 G C -0.007 174.895 174.900 0.003 0.000 0.989 264 G CA 0.287 45.393 45.100 0.009 0.000 0.692 264 G HN 0.807 nan 8.290 nan 0.000 0.526 265 N N 0.191 118.890 118.700 -0.002 0.000 2.479 265 N HA 0.478 5.219 4.740 0.001 0.000 0.261 265 N C -0.756 174.743 175.510 -0.018 0.000 0.979 265 N CA -2.228 50.814 53.050 -0.013 0.000 0.930 265 N CB 1.907 40.381 38.487 -0.023 0.000 1.172 265 N HN -0.005 nan 8.380 nan 0.000 0.499 266 P HA -0.054 nan 4.420 nan 0.000 0.226 266 P C -0.228 177.058 177.300 -0.024 0.000 1.153 266 P CA 1.007 64.098 63.100 -0.015 0.000 0.777 266 P CB 0.278 31.972 31.700 -0.009 0.000 0.794 267 E N -1.210 118.967 120.200 -0.039 0.000 2.869 267 E HA 0.235 4.585 4.350 0.001 0.000 0.207 267 E C -0.051 176.482 176.600 -0.111 0.000 0.986 267 E CA -0.777 55.588 56.400 -0.058 0.000 1.131 267 E CB -0.428 29.244 29.700 -0.046 0.000 1.098 267 E HN -0.147 nan 8.360 nan 0.000 0.459 268 V N 1.300 121.153 119.914 -0.102 0.000 2.963 268 V HA 0.250 4.370 4.120 0.001 0.000 0.306 268 V C -0.672 175.322 176.094 -0.166 0.000 1.077 268 V CA -0.001 62.210 62.300 -0.149 0.000 1.124 268 V CB 0.859 32.643 31.823 -0.065 0.000 0.987 268 V HN 0.329 nan 8.190 nan 0.000 0.487 269 K N 5.501 125.739 120.400 -0.271 0.000 2.385 269 K HA 0.571 4.891 4.320 0.001 0.000 0.248 269 K C -1.176 175.470 176.600 0.076 0.000 0.955 269 K CA -0.259 55.944 56.287 -0.141 0.000 0.816 269 K CB 1.861 34.210 32.500 -0.252 0.000 1.250 269 K HN 0.522 nan 8.250 nan 0.000 0.434 270 F N 2.303 122.216 119.950 -0.061 0.000 2.469 270 F HA 0.630 5.158 4.527 0.001 0.000 0.332 270 F C -1.461 174.249 175.800 -0.150 0.000 1.103 270 F CA -0.918 57.038 58.000 -0.072 0.000 0.979 270 F CB 0.739 39.675 39.000 -0.108 0.000 1.137 270 F HN 0.331 nan 8.300 nan 0.000 0.463 271 L N 5.785 126.288 121.223 -1.200 0.000 2.388 271 L HA 0.525 4.865 4.340 0.001 0.000 0.264 271 L C -1.355 174.549 176.870 -1.611 0.000 0.998 271 L CA -0.881 53.256 54.840 -1.171 0.000 0.817 271 L CB 2.191 43.771 42.059 -0.799 0.000 1.338 271 L HN 0.618 nan 8.230 nan 0.000 0.414 272 H N 1.354 119.688 119.070 -1.226 0.000 3.099 272 H HA 0.244 4.801 4.556 0.001 0.000 0.342 272 H C -1.182 173.883 175.328 -0.438 0.000 1.054 272 H CA -1.395 54.170 56.048 -0.804 0.000 1.328 272 H CB 1.687 31.216 29.762 -0.388 0.000 1.876 272 H HN 0.833 nan 8.280 nan 0.000 0.495 273 C N 6.036 125.413 119.300 0.129 0.000 2.619 273 C HA 0.464 4.924 4.460 0.001 0.000 0.389 273 C C 0.994 176.120 174.990 0.228 0.000 1.314 273 C CA -1.017 58.120 59.018 0.199 0.000 1.678 273 C CB -1.960 25.976 27.740 0.326 0.000 2.398 273 C HN 0.497 nan 8.230 nan 0.000 0.582 274 L N 4.597 125.845 121.223 0.041 0.000 2.476 274 L HA 0.383 4.723 4.340 0.001 0.000 0.264 274 L C -1.516 175.364 176.870 0.017 0.000 1.224 274 L CA -1.166 53.640 54.840 -0.056 0.000 0.821 274 L CB -0.015 42.017 42.059 -0.044 0.000 1.101 274 L HN 0.449 nan 8.230 nan 0.000 0.488 275 P HA 0.376 nan 4.420 nan 0.000 0.276 275 P C -1.388 175.751 177.300 -0.268 0.000 1.244 275 P CA -0.485 62.566 63.100 -0.082 0.000 0.801 275 P CB 1.165 32.865 31.700 0.001 0.000 1.006 276 A N 1.540 124.175 122.820 -0.309 0.000 2.401 276 A HA 0.682 5.002 4.320 0.001 0.000 0.310 276 A C -1.263 176.295 177.584 -0.044 0.000 1.075 276 A CA -0.478 51.321 52.037 -0.397 0.000 0.746 276 A CB 0.672 19.309 19.000 -0.606 0.000 1.277 276 A HN 0.314 nan 8.150 nan 0.000 0.425 277 F N 2.335 122.229 119.950 -0.093 0.000 2.309 277 F HA 0.300 4.827 4.527 0.001 0.000 0.366 277 F C 1.160 176.874 175.800 -0.144 0.000 1.104 277 F CA -0.523 57.384 58.000 -0.153 0.000 1.179 277 F CB 0.079 38.976 39.000 -0.172 0.000 1.437 277 F HN 0.868 nan 8.300 nan 0.000 0.528 278 H N -2.049 116.946 119.070 -0.124 0.000 2.855 278 H HA 0.317 4.873 4.556 0.001 0.000 0.259 278 H C -0.193 175.071 175.328 -0.106 0.000 0.972 278 H CA -0.315 55.638 56.048 -0.158 0.000 1.213 278 H CB 0.233 29.808 29.762 -0.312 0.000 1.451 278 H HN 0.188 nan 8.280 nan 0.000 0.484 279 D N 0.995 121.042 120.400 -0.588 0.000 2.377 279 D HA 0.072 4.712 4.640 0.001 0.000 0.245 279 D C 0.078 176.262 176.300 -0.192 0.000 1.196 279 D CA -0.140 53.630 54.000 -0.383 0.000 0.962 279 D CB 0.744 41.296 40.800 -0.413 0.000 1.127 279 D HN 0.329 nan 8.370 nan 0.000 0.471 280 D N 0.529 120.859 120.400 -0.118 0.000 2.643 280 D HA 0.072 4.712 4.640 0.001 0.000 0.244 280 D C 0.442 176.704 176.300 -0.063 0.000 1.257 280 D CA 0.035 54.005 54.000 -0.050 0.000 0.831 280 D CB 0.962 41.781 40.800 0.032 0.000 1.043 280 D HN 0.312 nan 8.370 nan 0.000 0.488 281 Q N 0.169 119.900 119.800 -0.114 0.000 2.418 281 Q HA 0.065 4.405 4.340 0.001 0.000 0.176 281 Q C 0.485 176.414 176.000 -0.119 0.000 0.747 281 Q CA 0.130 55.873 55.803 -0.100 0.000 0.776 281 Q CB -0.153 28.524 28.738 -0.101 0.000 1.118 281 Q HN 0.227 nan 8.270 nan 0.000 0.570 282 T N 1.061 115.526 114.554 -0.147 0.000 2.772 282 T HA -0.149 4.202 4.350 0.001 0.000 0.268 282 T C 1.066 175.673 174.700 -0.155 0.000 1.025 282 T CA 0.689 62.702 62.100 -0.145 0.000 1.139 282 T CB 0.113 68.879 68.868 -0.170 0.000 1.053 282 T HN 0.345 nan 8.240 nan 0.000 0.483 283 T N 2.825 117.308 114.554 -0.117 0.000 2.567 283 T HA -0.250 4.100 4.350 0.001 0.000 0.261 283 T C 1.837 176.454 174.700 -0.137 0.000 1.123 283 T CA 1.956 63.994 62.100 -0.104 0.000 1.166 283 T CB -0.455 68.368 68.868 -0.076 0.000 0.860 283 T HN 0.591 nan 8.240 nan 0.000 0.436 284 L N 0.271 121.381 121.223 -0.189 0.000 2.068 284 L HA 0.127 4.468 4.340 0.001 0.000 0.204 284 L C 2.853 179.505 176.870 -0.364 0.000 1.076 284 L CA 1.500 56.196 54.840 -0.241 0.000 0.753 284 L CB -0.901 40.998 42.059 -0.267 0.000 0.910 284 L HN 0.417 nan 8.230 nan 0.000 0.439 285 G N -0.213 108.250 108.800 -0.561 0.000 2.513 285 G HA2 -0.389 3.571 3.960 0.001 0.000 0.219 285 G HA3 -0.389 3.571 3.960 0.001 0.000 0.219 285 G C 1.638 176.373 174.900 -0.275 0.000 1.160 285 G CA 1.238 45.996 45.100 -0.570 0.000 0.767 285 G HN 0.394 nan 8.290 nan 0.000 0.571 286 K N 0.725 121.002 120.400 -0.205 0.000 2.057 286 K HA -0.103 4.218 4.320 0.001 0.000 0.207 286 K C 2.413 178.953 176.600 -0.098 0.000 1.049 286 K CA 1.588 57.802 56.287 -0.122 0.000 0.931 286 K CB -0.303 32.143 32.500 -0.089 0.000 0.714 286 K HN 0.302 nan 8.250 nan 0.000 0.440 287 K N 0.163 120.503 120.400 -0.099 0.000 2.034 287 K HA -0.193 4.128 4.320 0.001 0.000 0.214 287 K C 2.224 178.793 176.600 -0.051 0.000 1.051 287 K CA 2.204 58.450 56.287 -0.069 0.000 0.931 287 K CB -0.061 32.403 32.500 -0.061 0.000 0.715 287 K HN 0.162 nan 8.250 nan 0.000 0.446 288 M N 0.149 119.744 119.600 -0.008 0.000 2.086 288 M HA -0.109 4.371 4.480 0.001 0.000 0.261 288 M C 2.480 178.809 176.300 0.048 0.000 1.067 288 M CA 1.683 57.079 55.300 0.159 0.000 1.116 288 M CB -1.256 31.446 32.600 0.171 0.000 1.348 288 M HN 0.282 nan 8.290 nan 0.000 0.407 289 A N 0.289 123.047 122.820 -0.104 0.000 1.948 289 A HA -0.177 4.144 4.320 0.001 0.000 0.220 289 A C 2.129 179.413 177.584 -0.500 0.000 1.177 289 A CA 1.606 53.443 52.037 -0.334 0.000 0.636 289 A CB -0.433 18.360 19.000 -0.345 0.000 0.815 289 A HN 0.416 nan 8.150 nan 0.000 0.449 290 E N -0.410 119.675 120.200 -0.193 0.000 1.997 290 E HA -0.153 4.198 4.350 0.001 0.000 0.196 290 E C 1.867 178.387 176.600 -0.134 0.000 0.990 290 E CA 1.227 57.586 56.400 -0.069 0.000 0.845 290 E CB -0.927 28.755 29.700 -0.031 0.000 0.795 290 E HN 0.615 nan 8.360 nan 0.000 0.479 291 E N 0.098 120.157 120.200 -0.235 0.000 2.170 291 E HA -0.223 4.127 4.350 0.001 0.000 0.229 291 E C 1.580 177.817 176.600 -0.604 0.000 1.074 291 E CA 1.917 58.009 56.400 -0.514 0.000 0.930 291 E CB -0.390 28.841 29.700 -0.782 0.000 0.806 291 E HN 0.197 nan 8.360 nan 0.000 0.478 292 F N -1.322 118.617 119.950 -0.018 0.000 2.693 292 F HA 0.331 4.858 4.527 0.001 0.000 0.303 292 F C 1.751 177.545 175.800 -0.010 0.000 1.097 292 F CA 0.519 58.522 58.000 0.006 0.000 1.330 292 F CB 0.499 39.528 39.000 0.048 0.000 1.067 292 F HN 0.281 nan 8.300 nan 0.000 0.565 293 G N 0.638 109.447 108.800 0.015 0.000 2.220 293 G HA2 -0.357 3.604 3.960 0.001 0.000 0.269 293 G HA3 -0.357 3.604 3.960 0.001 0.000 0.269 293 G C 0.619 175.488 174.900 -0.052 0.000 0.977 293 G CA 0.117 45.232 45.100 0.025 0.000 0.634 293 G HN 0.327 nan 8.290 nan 0.000 0.539 294 L N 2.201 123.401 121.223 -0.039 0.000 2.597 294 L HA 0.209 4.550 4.340 0.001 0.000 0.261 294 L C 0.985 177.781 176.870 -0.124 0.000 1.389 294 L CA -0.139 54.703 54.840 0.003 0.000 1.203 294 L CB -0.601 41.516 42.059 0.098 0.000 1.401 294 L HN 0.317 nan 8.230 nan 0.000 0.443 295 H N 0.097 119.202 119.070 0.059 0.000 2.505 295 H HA 0.419 4.975 4.556 0.001 0.000 0.351 295 H C 1.259 176.603 175.328 0.025 0.000 1.151 295 H CA 0.483 56.548 56.048 0.029 0.000 1.339 295 H CB 1.450 31.224 29.762 0.021 0.000 1.483 295 H HN 0.486 nan 8.280 nan 0.000 0.558 296 G N 0.771 109.646 108.800 0.124 0.000 2.205 296 G HA2 -0.055 3.905 3.960 0.001 0.000 0.261 296 G HA3 -0.055 3.905 3.960 0.001 0.000 0.261 296 G C 0.509 175.434 174.900 0.042 0.000 0.980 296 G CA 0.195 45.337 45.100 0.070 0.000 0.632 296 G HN 1.391 nan 8.290 nan 0.000 0.533 297 G N -2.088 106.724 108.800 0.019 0.000 2.335 297 G HA2 0.425 4.385 3.960 0.001 0.000 0.592 297 G HA3 0.425 4.385 3.960 0.001 0.000 0.592 297 G C 0.224 175.110 174.900 -0.023 0.000 1.442 297 G CA 0.269 45.366 45.100 -0.004 0.000 0.976 297 G HN 0.578 nan 8.290 nan 0.000 0.652 298 M N 0.055 119.598 119.600 -0.095 0.000 2.247 298 M HA 0.180 4.660 4.480 0.001 0.000 0.191 298 M C 2.550 178.525 176.300 -0.543 0.000 1.331 298 M CA 0.955 56.074 55.300 -0.302 0.000 1.215 298 M CB -0.378 32.008 32.600 -0.358 0.000 0.979 298 M HN 0.757 nan 8.290 nan 0.000 0.451 299 E N 1.053 120.802 120.200 -0.750 0.000 2.158 299 E HA 0.012 4.363 4.350 0.001 0.000 0.191 299 E C 0.281 176.835 176.600 -0.077 0.000 0.982 299 E CA 0.893 56.971 56.400 -0.537 0.000 0.823 299 E CB -0.393 28.918 29.700 -0.647 0.000 0.766 299 E HN 0.343 nan 8.360 nan 0.000 0.468 300 V N 2.072 121.975 119.914 -0.019 0.000 2.628 300 V HA 0.346 4.467 4.120 0.001 0.000 0.306 300 V C 0.223 176.314 176.094 -0.005 0.000 1.045 300 V CA -0.643 61.647 62.300 -0.017 0.000 0.905 300 V CB 1.467 33.294 31.823 0.006 0.000 0.997 300 V HN 0.251 nan 8.190 nan 0.000 0.436 301 T N -1.467 113.065 114.554 -0.038 0.000 2.907 301 T HA 0.144 4.495 4.350 0.001 0.000 0.298 301 T C 0.814 175.552 174.700 0.062 0.000 1.017 301 T CA 0.126 62.234 62.100 0.015 0.000 1.118 301 T CB 1.025 69.894 68.868 0.002 0.000 0.948 301 T HN 0.820 nan 8.240 nan 0.000 0.531 302 D N 1.675 122.153 120.400 0.130 0.000 2.158 302 D HA -0.227 4.414 4.640 0.001 0.000 0.197 302 D C 1.856 178.247 176.300 0.152 0.000 0.995 302 D CA 2.002 56.140 54.000 0.230 0.000 0.846 302 D CB -0.012 40.910 40.800 0.203 0.000 0.941 302 D HN 0.902 nan 8.370 nan 0.000 0.456 303 E N -0.583 119.663 120.200 0.076 0.000 2.204 303 E HA -0.111 4.239 4.350 0.001 0.000 0.194 303 E C 2.056 178.658 176.600 0.004 0.000 0.989 303 E CA 0.897 57.324 56.400 0.045 0.000 0.824 303 E CB -0.333 29.383 29.700 0.027 0.000 0.756 303 E HN 0.221 nan 8.360 nan 0.000 0.477 304 V N 0.217 120.098 119.914 -0.055 0.000 2.446 304 V HA -0.110 4.010 4.120 0.001 0.000 0.244 304 V C 1.935 177.919 176.094 -0.183 0.000 1.039 304 V CA 1.390 63.589 62.300 -0.170 0.000 1.045 304 V CB -0.560 31.053 31.823 -0.350 0.000 0.681 304 V HN 0.247 nan 8.190 nan 0.000 0.459 305 F N 1.348 121.128 119.950 -0.283 0.000 2.161 305 F HA -0.172 4.355 4.527 0.001 0.000 0.300 305 F C 2.038 177.779 175.800 -0.099 0.000 1.089 305 F CA 1.875 59.738 58.000 -0.228 0.000 1.282 305 F CB 0.156 38.913 39.000 -0.405 0.000 1.010 305 F HN 0.131 nan 8.300 nan 0.000 0.485 306 E N -0.026 120.259 120.200 0.141 0.000 2.394 306 E HA 0.163 4.514 4.350 0.001 0.000 0.191 306 E C 0.329 176.960 176.600 0.052 0.000 1.044 306 E CA -0.146 56.332 56.400 0.130 0.000 0.939 306 E CB 0.077 29.896 29.700 0.200 0.000 1.089 306 E HN 0.087 nan 8.360 nan 0.000 0.456 307 S N -0.654 115.046 115.700 0.000 0.000 2.624 307 S HA 0.326 4.797 4.470 0.001 0.000 0.263 307 S C 1.381 175.982 174.600 0.000 0.000 1.287 307 S CA 0.166 58.363 58.200 -0.005 0.000 0.990 307 S CB 1.057 64.239 63.200 -0.031 0.000 0.950 307 S HN 0.397 nan 8.310 nan 0.000 0.561 308 A N 1.468 124.291 122.820 0.006 0.000 2.024 308 A HA 0.021 4.341 4.320 0.001 0.000 0.220 308 A C 2.047 179.633 177.584 0.003 0.000 1.164 308 A CA 1.790 53.834 52.037 0.011 0.000 0.643 308 A CB -0.874 18.133 19.000 0.012 0.000 0.806 308 A HN 0.865 nan 8.150 nan 0.000 0.451 309 A N -0.126 122.692 122.820 -0.004 0.000 2.021 309 A HA 0.239 4.559 4.320 0.001 0.000 0.216 309 A C 1.350 178.937 177.584 0.005 0.000 1.163 309 A CA 0.761 52.796 52.037 -0.003 0.000 0.676 309 A CB -0.482 18.521 19.000 0.006 0.000 0.818 309 A HN 0.506 nan 8.150 nan 0.000 0.453 310 S N 0.594 116.300 115.700 0.010 0.000 2.505 310 S HA 0.414 4.885 4.470 0.001 0.000 0.276 310 S C 0.564 175.073 174.600 -0.153 0.000 1.274 310 S CA -0.101 58.093 58.200 -0.010 0.000 1.053 310 S CB 0.571 63.727 63.200 -0.072 0.000 0.919 310 S HN 0.541 nan 8.310 nan 0.000 0.490 311 I N -0.258 120.164 120.570 -0.246 0.000 3.889 311 I HA 0.255 4.425 4.170 0.001 0.000 0.332 311 I C 1.159 177.089 176.117 -0.312 0.000 1.493 311 I CA -0.395 60.725 61.300 -0.299 0.000 1.158 311 I CB -0.144 37.500 38.000 -0.594 0.000 1.117 311 I HN 0.413 nan 8.210 nan 0.000 0.411 312 V N 1.471 121.102 119.914 -0.471 0.000 2.317 312 V HA -0.305 3.815 4.120 0.001 0.000 0.251 312 V C 2.066 177.806 176.094 -0.590 0.000 1.065 312 V CA 2.537 64.436 62.300 -0.668 0.000 1.049 312 V CB -0.553 30.629 31.823 -1.068 0.000 0.651 312 V HN 0.544 nan 8.190 nan 0.000 0.450 313 F N -0.544 119.318 119.950 -0.147 0.000 2.664 313 F HA 0.062 4.590 4.527 0.001 0.000 0.296 313 F C 2.107 177.892 175.800 -0.025 0.000 1.125 313 F CA 0.531 58.493 58.000 -0.064 0.000 1.444 313 F CB -0.372 38.605 39.000 -0.038 0.000 1.114 313 F HN 0.220 nan 8.300 nan 0.000 0.576 314 D N -0.120 120.344 120.400 0.105 0.000 2.149 314 D HA -0.172 4.468 4.640 0.001 0.000 0.201 314 D C 2.145 178.485 176.300 0.066 0.000 0.972 314 D CA 0.821 54.895 54.000 0.123 0.000 0.835 314 D CB -0.369 40.555 40.800 0.206 0.000 0.966 314 D HN 0.335 nan 8.370 nan 0.000 0.476 315 Q N 0.443 120.226 119.800 -0.028 0.000 2.084 315 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 315 Q C 2.024 178.002 176.000 -0.037 0.000 0.978 315 Q CA 1.473 57.235 55.803 -0.068 0.000 0.844 315 Q CB 0.022 28.649 28.738 -0.186 0.000 0.898 315 Q HN 0.185 nan 8.270 nan 0.000 0.426 316 A N 0.670 123.475 122.820 -0.024 0.000 1.930 316 A HA -0.210 4.110 4.320 0.001 0.000 0.217 316 A C 1.874 179.479 177.584 0.035 0.000 1.175 316 A CA 1.499 53.551 52.037 0.025 0.000 0.627 316 A CB -0.573 18.493 19.000 0.110 0.000 0.815 316 A HN 0.547 nan 8.150 nan 0.000 0.443 317 E N -0.031 120.206 120.200 0.063 0.000 2.106 317 E HA -0.203 4.148 4.350 0.001 0.000 0.192 317 E C 1.333 177.935 176.600 0.003 0.000 0.984 317 E CA 1.112 57.538 56.400 0.043 0.000 0.806 317 E CB -0.148 29.623 29.700 0.117 0.000 0.750 317 E HN 0.508 nan 8.360 nan 0.000 0.458 318 N N 0.777 119.521 118.700 0.073 0.000 2.453 318 N HA -0.103 4.637 4.740 0.001 0.000 0.183 318 N C 1.597 177.086 175.510 -0.035 0.000 1.041 318 N CA 0.345 53.447 53.050 0.088 0.000 0.900 318 N CB -0.192 38.336 38.487 0.068 0.000 0.961 318 N HN 0.128 nan 8.380 nan 0.000 0.443 319 R N 0.320 120.778 120.500 -0.071 0.000 2.091 319 R HA -0.082 4.258 4.340 0.001 0.000 0.238 319 R C 1.925 178.100 176.300 -0.207 0.000 1.136 319 R CA 0.794 56.827 56.100 -0.112 0.000 0.959 319 R CB -0.331 29.932 30.300 -0.061 0.000 0.856 319 R HN 0.288 nan 8.270 nan 0.000 0.437 320 M N -0.108 119.331 119.600 -0.269 0.000 2.099 320 M HA -0.140 4.340 4.480 0.001 0.000 0.262 320 M C 1.587 177.635 176.300 -0.418 0.000 1.067 320 M CA 1.854 56.925 55.300 -0.382 0.000 1.124 320 M CB -0.602 31.736 32.600 -0.436 0.000 1.353 320 M HN 0.192 nan 8.290 nan 0.000 0.410 321 H N -0.694 118.286 119.070 -0.150 0.000 2.456 321 H HA -0.076 4.481 4.556 0.001 0.000 0.296 321 H C 1.964 177.166 175.328 -0.209 0.000 1.079 321 H CA 2.069 58.024 56.048 -0.155 0.000 1.322 321 H CB -0.112 29.585 29.762 -0.108 0.000 1.388 321 H HN 0.550 nan 8.280 nan 0.000 0.538 322 T N -1.823 112.640 114.554 -0.153 0.000 2.976 322 T HA 0.009 4.360 4.350 0.001 0.000 0.257 322 T C 2.034 176.483 174.700 -0.419 0.000 1.051 322 T CA 0.337 62.286 62.100 -0.251 0.000 1.141 322 T CB -0.195 68.549 68.868 -0.207 0.000 0.881 322 T HN 0.210 nan 8.240 nan 0.000 0.461 323 I N 1.392 121.666 120.570 -0.493 0.000 2.315 323 I HA -0.082 4.089 4.170 0.001 0.000 0.248 323 I C 2.791 178.486 176.117 -0.705 0.000 1.117 323 I CA 1.239 62.087 61.300 -0.754 0.000 1.404 323 I CB -0.190 37.226 38.000 -0.974 0.000 1.071 323 I HN 0.221 nan 8.210 nan 0.000 0.419 324 K N 1.072 121.175 120.400 -0.496 0.000 2.032 324 K HA -0.231 4.089 4.320 0.001 0.000 0.209 324 K C 2.185 178.570 176.600 -0.358 0.000 1.048 324 K CA 1.611 57.676 56.287 -0.369 0.000 0.927 324 K CB -0.175 32.191 32.500 -0.223 0.000 0.712 324 K HN 0.298 nan 8.250 nan 0.000 0.441 325 A N 0.806 123.422 122.820 -0.340 0.000 1.873 325 A HA -0.165 4.155 4.320 0.001 0.000 0.218 325 A C 2.282 179.581 177.584 -0.476 0.000 1.193 325 A CA 2.014 53.846 52.037 -0.342 0.000 0.629 325 A CB -0.915 17.887 19.000 -0.329 0.000 0.826 325 A HN 0.196 nan 8.150 nan 0.000 0.447 326 V N 0.022 119.542 119.914 -0.657 0.000 2.255 326 V HA -0.376 3.744 4.120 0.001 0.000 0.247 326 V C 2.705 178.347 176.094 -0.752 0.000 1.051 326 V CA 2.484 64.292 62.300 -0.820 0.000 1.018 326 V CB -0.759 30.418 31.823 -1.077 0.000 0.641 326 V HN 0.593 nan 8.190 nan 0.000 0.445 327 M N -0.764 118.319 119.600 -0.862 0.000 2.086 327 M HA -0.156 4.324 4.480 0.001 0.000 0.261 327 M C 2.224 178.360 176.300 -0.274 0.000 1.067 327 M CA 1.638 56.489 55.300 -0.749 0.000 1.116 327 M CB -0.581 31.665 32.600 -0.591 0.000 1.348 327 M HN 0.255 nan 8.290 nan 0.000 0.407 328 V N 0.535 120.320 119.914 -0.215 0.000 2.343 328 V HA -0.245 3.875 4.120 0.001 0.000 0.247 328 V C 2.674 178.766 176.094 -0.004 0.000 1.051 328 V CA 1.997 64.252 62.300 -0.075 0.000 1.036 328 V CB -1.275 30.495 31.823 -0.088 0.000 0.654 328 V HN 0.522 nan 8.190 nan 0.000 0.451 329 A N 0.681 123.454 122.820 -0.079 0.000 1.933 329 A HA -0.215 4.105 4.320 0.001 0.000 0.218 329 A C 2.366 180.104 177.584 0.256 0.000 1.175 329 A CA 2.563 54.616 52.037 0.026 0.000 0.628 329 A CB -0.740 18.098 19.000 -0.270 0.000 0.814 329 A HN 0.646 nan 8.150 nan 0.000 0.444 330 T N -3.406 111.290 114.554 0.238 0.000 3.014 330 T HA 0.355 4.706 4.350 0.001 0.000 0.250 330 T C 1.399 176.353 174.700 0.423 0.000 1.060 330 T CA 0.591 62.939 62.100 0.414 0.000 1.040 330 T CB -0.019 69.177 68.868 0.546 0.000 0.971 330 T HN 0.259 nan 8.240 nan 0.000 0.497 331 L N 0.900 122.358 121.223 0.393 0.000 2.609 331 L HA 0.392 4.732 4.340 0.001 0.000 0.230 331 L C 1.256 178.436 176.870 0.518 0.000 1.087 331 L CA -0.113 54.970 54.840 0.406 0.000 0.874 331 L CB 0.416 42.659 42.059 0.307 0.000 1.114 331 L HN 0.289 nan 8.230 nan 0.000 0.488 332 S N -0.140 115.786 115.700 0.378 0.000 2.689 332 S HA 0.583 5.053 4.470 0.001 0.000 0.306 332 S C -0.498 174.155 174.600 0.087 0.000 1.104 332 S CA -0.649 57.677 58.200 0.211 0.000 0.973 332 S CB 2.311 65.584 63.200 0.122 0.000 1.121 332 S HN 0.034 nan 8.310 nan 0.000 0.523 333 K N 0.000 120.350 120.400 -0.083 0.000 2.780 333 K HA 0.000 4.320 4.320 0.001 0.000 0.191 333 K CA 0.000 56.199 56.287 -0.147 0.000 0.838 333 K CB 0.000 32.301 32.500 -0.331 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543