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 2x5a_1_E DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.703 174.700 0.005 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.874 68.868 0.010 0.000 0.612 3 I N 2.621 123.185 120.570 -0.009 0.000 2.339 3 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 3 I C 0.148 176.236 176.117 -0.049 0.000 0.994 3 I CA -0.790 60.495 61.300 -0.024 0.000 1.191 3 I CB 1.246 39.218 38.000 -0.046 0.000 1.343 3 I HN 0.177 nan 8.210 nan 0.000 0.458 4 K N 5.983 126.345 120.400 -0.064 0.000 2.299 4 K HA 0.373 4.693 4.320 -0.000 0.000 0.268 4 K C -0.836 175.483 176.600 -0.468 0.000 1.075 4 K CA -0.387 55.772 56.287 -0.214 0.000 0.936 4 K CB 0.933 33.387 32.500 -0.076 0.000 1.228 4 K HN 0.589 nan 8.250 nan 0.000 0.454 5 N N 1.909 120.307 118.700 -0.503 0.000 2.518 5 N HA 0.295 5.035 4.740 -0.000 0.000 0.283 5 N C 0.171 175.270 175.510 -0.685 0.000 1.119 5 N CA -0.216 52.511 53.050 -0.538 0.000 0.983 5 N CB 0.696 38.620 38.487 -0.939 0.000 1.139 5 N HN 0.346 nan 8.380 nan 0.000 0.465 6 F N -0.860 119.158 119.950 0.114 0.000 2.347 6 F HA 0.143 4.670 4.527 -0.000 0.000 0.266 6 F C 1.283 177.068 175.800 -0.026 0.000 0.884 6 F CA -0.243 57.800 58.000 0.072 0.000 1.123 6 F CB 0.139 39.151 39.000 0.020 0.000 1.098 6 F HN 0.257 nan 8.300 nan 0.000 0.803 7 T N 2.893 117.407 114.554 -0.067 0.000 4.508 7 T HA 0.274 4.624 4.350 -0.000 0.000 0.232 7 T C -0.956 173.212 174.700 -0.887 0.000 1.027 7 T CA 0.600 62.460 62.100 -0.400 0.000 0.999 7 T CB -1.540 67.085 68.868 -0.405 0.000 1.402 7 T HN -0.090 nan 8.240 nan 0.000 1.003 8 F N -0.399 119.404 119.950 -0.244 0.000 2.645 8 F HA 0.507 5.034 4.527 -0.000 0.000 0.310 8 F C -0.156 175.583 175.800 -0.102 0.000 1.102 8 F CA -1.904 55.905 58.000 -0.319 0.000 0.952 8 F CB 1.353 40.056 39.000 -0.494 0.000 1.326 8 F HN 0.130 nan 8.300 nan 0.000 0.456 9 F N 0.700 120.818 119.950 0.280 0.000 2.459 9 F HA 0.333 4.860 4.527 -0.000 0.000 0.346 9 F C 0.574 176.581 175.800 0.346 0.000 1.128 9 F CA -0.159 57.986 58.000 0.242 0.000 1.268 9 F CB 0.858 39.954 39.000 0.159 0.000 1.161 9 F HN 0.226 nan 8.300 nan 0.000 0.583 10 S N 4.248 120.217 115.700 0.449 0.000 2.461 10 S HA 0.202 4.672 4.470 -0.000 0.000 0.322 10 S C -1.746 172.936 174.600 0.137 0.000 1.063 10 S CA -1.112 57.231 58.200 0.239 0.000 1.120 10 S CB 1.322 64.607 63.200 0.142 0.000 0.968 10 S HN 0.386 nan 8.310 nan 0.000 0.467 11 P HA -0.063 nan 4.420 nan 0.000 0.215 11 P C 0.669 177.976 177.300 0.011 0.000 1.157 11 P CA 1.084 64.212 63.100 0.047 0.000 0.868 11 P CB 0.145 31.868 31.700 0.040 0.000 0.788 12 N N -1.350 117.344 118.700 -0.010 0.000 2.268 12 N HA 0.061 4.801 4.740 -0.000 0.000 0.204 12 N C -0.215 175.288 175.510 -0.013 0.000 1.124 12 N CA 0.267 53.306 53.050 -0.018 0.000 0.838 12 N CB -0.073 38.394 38.487 -0.033 0.000 0.994 12 N HN -0.077 nan 8.380 nan 0.000 0.489 13 S N -0.687 115.015 115.700 0.005 0.000 3.587 13 S HA -0.149 4.321 4.470 -0.000 0.000 0.337 13 S C 1.172 175.775 174.600 0.005 0.000 1.119 13 S CA 1.379 59.592 58.200 0.022 0.000 0.976 13 S CB -1.834 61.380 63.200 0.023 0.000 0.922 13 S HN 0.723 nan 8.310 nan 0.000 0.503 14 T N -4.138 110.396 114.554 -0.033 0.000 3.074 14 T HA 0.267 4.617 4.350 -0.000 0.000 0.258 14 T C 1.069 175.688 174.700 -0.135 0.000 0.891 14 T CA 0.316 62.382 62.100 -0.056 0.000 0.867 14 T CB 0.090 68.924 68.868 -0.057 0.000 1.261 14 T HN 0.139 nan 8.240 nan 0.000 0.537 15 E N 1.738 121.790 120.200 -0.246 0.000 2.033 15 E HA 0.060 4.410 4.350 -0.000 0.000 0.199 15 E C -0.389 175.714 176.600 -0.829 0.000 1.011 15 E CA 1.456 57.481 56.400 -0.625 0.000 0.815 15 E CB -0.221 28.996 29.700 -0.805 0.000 0.755 15 E HN 0.641 nan 8.360 nan 0.000 0.451 16 F N 0.541 120.510 119.950 0.032 0.000 2.449 16 F HA 0.339 4.866 4.527 -0.000 0.000 0.344 16 F C -2.257 173.603 175.800 0.100 0.000 1.180 16 F CA -2.698 55.317 58.000 0.025 0.000 1.209 16 F CB 0.849 39.866 39.000 0.030 0.000 1.440 16 F HN -0.176 nan 8.300 nan 0.000 0.526 17 P HA 0.193 nan 4.420 nan 0.000 0.287 17 P C -0.553 176.952 177.300 0.342 0.000 1.281 17 P CA -0.330 62.902 63.100 0.220 0.000 0.781 17 P CB 2.032 33.816 31.700 0.139 0.000 0.903 18 V N 4.155 124.241 119.914 0.287 0.000 2.364 18 V HA 0.644 4.764 4.120 -0.000 0.000 0.272 18 V C 0.474 176.607 176.094 0.065 0.000 1.036 18 V CA -0.116 62.321 62.300 0.229 0.000 0.880 18 V CB 0.564 32.493 31.823 0.176 0.000 0.991 18 V HN 0.718 nan 8.190 nan 0.000 0.460 19 G N 4.102 112.894 108.800 -0.013 0.000 2.547 19 G HA2 0.357 4.317 3.960 -0.000 0.000 0.291 19 G HA3 0.357 4.317 3.960 -0.000 0.000 0.291 19 G C 1.055 175.914 174.900 -0.068 0.000 1.211 19 G CA 0.175 45.261 45.100 -0.024 0.000 0.950 19 G HN 1.167 nan 8.290 nan 0.000 0.504 20 S N 0.144 115.832 115.700 -0.020 0.000 2.382 20 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 20 S C 1.960 176.546 174.600 -0.024 0.000 1.027 20 S CA 1.580 59.780 58.200 0.001 0.000 0.991 20 S CB -0.387 62.836 63.200 0.039 0.000 0.823 20 S HN 0.732 nan 8.310 nan 0.000 0.469 21 N N 2.819 121.494 118.700 -0.042 0.000 2.250 21 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 21 N C 1.161 176.590 175.510 -0.135 0.000 1.017 21 N CA 1.545 54.569 53.050 -0.043 0.000 0.866 21 N CB -1.241 37.236 38.487 -0.017 0.000 0.985 21 N HN 0.635 nan 8.380 nan 0.000 0.429 22 N N 0.632 119.174 118.700 -0.263 0.000 2.142 22 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 22 N C 0.893 176.140 175.510 -0.439 0.000 1.023 22 N CA 1.359 54.108 53.050 -0.501 0.000 0.852 22 N CB -0.105 37.790 38.487 -0.986 0.000 0.998 22 N HN 0.171 nan 8.380 nan 0.000 0.424 23 D N -0.196 119.976 120.400 -0.381 0.000 2.149 23 D HA -0.002 4.638 4.640 -0.000 0.000 0.201 23 D C 2.090 178.052 176.300 -0.563 0.000 0.972 23 D CA 0.705 54.380 54.000 -0.541 0.000 0.835 23 D CB -0.538 40.010 40.800 -0.421 0.000 0.966 23 D HN 0.294 nan 8.370 nan 0.000 0.476 24 G N 0.682 109.359 108.800 -0.204 0.000 2.446 24 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 24 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 24 G C 1.641 176.508 174.900 -0.054 0.000 1.168 24 G CA 0.733 45.822 45.100 -0.017 0.000 0.771 24 G HN 0.254 nan 8.290 nan 0.000 0.551 25 K N -0.439 119.899 120.400 -0.102 0.000 2.057 25 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 25 K C 2.410 178.940 176.600 -0.115 0.000 1.050 25 K CA 1.007 57.243 56.287 -0.085 0.000 0.935 25 K CB -0.289 32.169 32.500 -0.069 0.000 0.715 25 K HN 0.291 nan 8.250 nan 0.000 0.439 26 L N 0.379 121.475 121.223 -0.212 0.000 2.012 26 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 26 L C 1.977 178.769 176.870 -0.130 0.000 1.073 26 L CA 1.804 56.509 54.840 -0.225 0.000 0.748 26 L CB -0.614 41.222 42.059 -0.371 0.000 0.891 26 L HN 0.113 nan 8.230 nan 0.000 0.431 27 Y N -0.634 119.630 120.300 -0.060 0.000 2.224 27 Y HA -0.181 4.369 4.550 -0.000 0.000 0.289 27 Y C 2.546 178.407 175.900 -0.064 0.000 1.146 27 Y CA 1.472 59.538 58.100 -0.056 0.000 1.182 27 Y CB -0.897 37.536 38.460 -0.044 0.000 0.983 27 Y HN 0.224 nan 8.280 nan 0.000 0.524 28 M N -1.122 118.512 119.600 0.057 0.000 2.086 28 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 28 M C 2.127 178.410 176.300 -0.029 0.000 1.067 28 M CA 1.835 57.117 55.300 -0.029 0.000 1.116 28 M CB -0.407 32.118 32.600 -0.124 0.000 1.348 28 M HN 0.242 nan 8.290 nan 0.000 0.407 29 M N -0.246 119.339 119.600 -0.026 0.000 2.229 29 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 29 M C 1.962 178.257 176.300 -0.008 0.000 1.063 29 M CA 1.349 56.636 55.300 -0.021 0.000 1.114 29 M CB -0.353 32.233 32.600 -0.023 0.000 1.387 29 M HN 0.247 nan 8.290 nan 0.000 0.420 30 L N -1.181 120.047 121.223 0.009 0.000 2.027 30 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 30 L C 2.630 179.502 176.870 0.004 0.000 1.074 30 L CA 1.428 56.277 54.840 0.014 0.000 0.745 30 L CB -0.800 41.287 42.059 0.047 0.000 0.898 30 L HN 0.263 nan 8.230 nan 0.000 0.433 31 T N -1.076 113.480 114.554 0.004 0.000 3.043 31 T HA 0.115 4.465 4.350 -0.000 0.000 0.263 31 T C 1.031 175.720 174.700 -0.017 0.000 1.094 31 T CA 0.751 62.844 62.100 -0.011 0.000 1.127 31 T CB -0.207 68.650 68.868 -0.018 0.000 0.905 31 T HN 0.590 nan 8.240 nan 0.000 0.490 32 G N 2.530 111.319 108.800 -0.019 0.000 2.401 32 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.283 32 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.283 32 G C -0.198 174.685 174.900 -0.029 0.000 1.117 32 G CA 0.362 45.449 45.100 -0.021 0.000 1.051 32 G HN 0.804 nan 8.290 nan 0.000 0.510 33 M N -0.926 118.646 119.600 -0.046 0.000 2.644 33 M HA 0.870 5.350 4.480 -0.000 0.000 0.304 33 M C -0.351 175.887 176.300 -0.103 0.000 1.215 33 M CA -1.031 54.233 55.300 -0.060 0.000 0.871 33 M CB 2.026 34.589 32.600 -0.061 0.000 1.740 33 M HN 0.139 nan 8.290 nan 0.000 0.464 34 D N 0.421 120.768 120.400 -0.088 0.000 2.616 34 D HA 0.260 4.900 4.640 -0.000 0.000 0.260 34 D C -0.123 176.087 176.300 -0.149 0.000 1.158 34 D CA -0.420 53.516 54.000 -0.106 0.000 1.085 34 D CB 0.183 40.995 40.800 0.019 0.000 1.222 34 D HN 0.721 nan 8.370 nan 0.000 0.626 35 Y N -1.049 119.275 120.300 0.040 0.000 2.529 35 Y HA 0.202 4.752 4.550 -0.000 0.000 0.290 35 Y C 1.945 177.879 175.900 0.057 0.000 1.177 35 Y CA 0.132 58.261 58.100 0.049 0.000 1.305 35 Y CB 0.080 38.566 38.460 0.043 0.000 1.047 35 Y HN 0.074 nan 8.280 nan 0.000 0.522 36 R N -1.356 119.236 120.500 0.153 0.000 2.308 36 R HA 0.124 4.464 4.340 -0.000 0.000 0.202 36 R C 0.636 176.991 176.300 0.091 0.000 0.898 36 R CA 0.342 56.514 56.100 0.120 0.000 1.046 36 R CB 0.537 30.896 30.300 0.098 0.000 1.026 36 R HN -0.000 nan 8.270 nan 0.000 0.512 37 T N 0.554 115.147 114.554 0.064 0.000 2.930 37 T HA 0.536 4.886 4.350 -0.000 0.000 0.290 37 T C -0.804 173.917 174.700 0.035 0.000 1.052 37 T CA -0.807 61.320 62.100 0.045 0.000 1.017 37 T CB 1.194 70.076 68.868 0.023 0.000 1.137 37 T HN 0.063 nan 8.240 nan 0.000 0.511 38 I N 0.077 120.663 120.570 0.026 0.000 3.206 38 I HA 0.746 4.916 4.170 -0.000 0.000 0.313 38 I C -1.227 174.865 176.117 -0.042 0.000 1.103 38 I CA -1.393 59.904 61.300 -0.005 0.000 0.985 38 I CB 1.871 39.874 38.000 0.005 0.000 1.240 38 I HN 0.509 nan 8.210 nan 0.000 0.464 39 R N 2.756 123.204 120.500 -0.087 0.000 2.422 39 R HA 0.465 4.805 4.340 -0.000 0.000 0.307 39 R C -0.802 175.398 176.300 -0.166 0.000 1.004 39 R CA -0.522 55.517 56.100 -0.102 0.000 0.882 39 R CB 1.445 31.696 30.300 -0.082 0.000 1.164 39 R HN 0.678 nan 8.270 nan 0.000 0.489 40 R N 2.417 122.815 120.500 -0.170 0.000 2.621 40 R HA 0.464 4.804 4.340 -0.000 0.000 0.292 40 R C -1.242 174.901 176.300 -0.261 0.000 0.969 40 R CA -0.707 55.252 56.100 -0.236 0.000 0.887 40 R CB 1.755 31.942 30.300 -0.188 0.000 1.180 40 R HN 0.340 nan 8.270 nan 0.000 0.450 41 K N 2.477 122.647 120.400 -0.383 0.000 2.565 41 K HA 0.274 4.594 4.320 -0.000 0.000 0.249 41 K C -1.617 174.556 176.600 -0.712 0.000 0.958 41 K CA -0.445 55.481 56.287 -0.602 0.000 0.806 41 K CB 1.415 33.366 32.500 -0.914 0.000 1.194 41 K HN 0.458 nan 8.250 nan 0.000 0.434 42 D N 4.957 125.074 120.400 -0.472 0.000 2.441 42 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 42 D C 0.259 176.394 176.300 -0.274 0.000 1.156 42 D CA -0.057 53.782 54.000 -0.270 0.000 0.896 42 D CB 0.356 41.109 40.800 -0.078 0.000 1.028 42 D HN 0.623 nan 8.370 nan 0.000 0.509 43 W N 1.843 123.152 121.300 0.015 0.000 2.388 43 W HA -0.126 4.534 4.660 -0.000 0.000 0.294 43 W C 1.208 177.736 176.519 0.015 0.000 1.212 43 W CA 0.104 57.455 57.345 0.011 0.000 1.271 43 W CB 0.093 29.559 29.460 0.009 0.000 1.126 43 W HN 0.211 nan 8.180 nan 0.000 0.535 44 S N -0.946 114.881 115.700 0.211 0.000 2.594 44 S HA 0.453 4.923 4.470 -0.000 0.000 0.296 44 S C -0.487 174.163 174.600 0.084 0.000 1.124 44 S CA -0.965 57.312 58.200 0.128 0.000 1.011 44 S CB 1.702 64.977 63.200 0.125 0.000 1.016 44 S HN -0.037 nan 8.310 nan 0.000 0.485 45 S N 3.603 119.333 115.700 0.049 0.000 2.575 45 S HA 0.234 4.704 4.470 -0.000 0.000 0.295 45 S C -2.278 172.331 174.600 0.016 0.000 1.267 45 S CA -0.543 57.673 58.200 0.025 0.000 1.074 45 S CB -0.499 62.707 63.200 0.009 0.000 0.829 45 S HN 0.612 nan 8.310 nan 0.000 0.497 46 P HA 0.213 nan 4.420 nan 0.000 0.271 46 P C -0.868 176.374 177.300 -0.097 0.000 1.216 46 P CA -0.198 62.858 63.100 -0.073 0.000 0.776 46 P CB 0.362 31.937 31.700 -0.208 0.000 0.881 47 L N 3.590 124.756 121.223 -0.095 0.000 2.292 47 L HA 0.327 4.667 4.340 -0.000 0.000 0.284 47 L C 0.642 177.451 176.870 -0.101 0.000 1.065 47 L CA -0.283 54.513 54.840 -0.074 0.000 0.806 47 L CB 0.554 42.588 42.059 -0.041 0.000 1.175 47 L HN 0.289 nan 8.230 nan 0.000 0.431 48 N N 2.081 120.732 118.700 -0.081 0.000 2.501 48 N HA 0.306 5.046 4.740 -0.000 0.000 0.245 48 N C -1.037 174.442 175.510 -0.051 0.000 0.974 48 N CA -0.319 52.684 53.050 -0.079 0.000 0.941 48 N CB 1.871 40.312 38.487 -0.076 0.000 1.122 48 N HN 0.506 nan 8.380 nan 0.000 0.507 49 T N 1.029 115.556 114.554 -0.045 0.000 2.815 49 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 49 T C 0.709 175.394 174.700 -0.025 0.000 1.000 49 T CA -0.298 61.785 62.100 -0.029 0.000 0.958 49 T CB 1.569 70.424 68.868 -0.022 0.000 0.944 49 T HN 0.711 nan 8.240 nan 0.000 0.442 50 A N 3.331 126.139 122.820 -0.021 0.000 5.584 50 A HA -0.194 4.126 4.320 -0.000 0.000 0.303 50 A C 0.553 178.124 177.584 -0.021 0.000 1.923 50 A CA 0.647 52.674 52.037 -0.018 0.000 0.717 50 A CB -1.461 17.532 19.000 -0.012 0.000 1.281 50 A HN 0.794 nan 8.150 nan 0.000 0.379 51 L N 1.629 122.843 121.223 -0.015 0.000 2.934 51 L HA 0.276 4.616 4.340 -0.000 0.000 0.233 51 L C 0.045 176.907 176.870 -0.014 0.000 1.358 51 L CA -0.028 54.803 54.840 -0.015 0.000 1.233 51 L CB -0.939 41.115 42.059 -0.008 0.000 1.594 51 L HN 0.479 nan 8.230 nan 0.000 0.439 52 N N -0.047 118.639 118.700 -0.023 0.000 2.308 52 N HA 0.343 5.083 4.740 -0.000 0.000 0.283 52 N C -1.548 173.929 175.510 -0.055 0.000 1.105 52 N CA -0.365 52.671 53.050 -0.024 0.000 0.840 52 N CB 3.501 41.981 38.487 -0.012 0.000 1.633 52 N HN -0.172 nan 8.380 nan 0.000 0.476 53 V N 1.647 121.515 119.914 -0.076 0.000 2.407 53 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 53 V C -0.660 175.304 176.094 -0.217 0.000 1.018 53 V CA -0.429 61.763 62.300 -0.181 0.000 0.842 53 V CB 1.502 33.171 31.823 -0.257 0.000 0.996 53 V HN 0.649 nan 8.190 nan 0.000 0.426 54 Q N 5.542 125.221 119.800 -0.202 0.000 2.314 54 Q HA 0.373 4.713 4.340 -0.000 0.000 0.259 54 Q C -1.673 174.224 176.000 -0.172 0.000 0.951 54 Q CA -0.648 55.090 55.803 -0.108 0.000 0.909 54 Q CB 1.129 29.848 28.738 -0.032 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.417 123.757 120.300 0.066 0.000 2.627 55 Y HA 0.025 4.575 4.550 -0.000 0.000 0.347 55 Y C 1.772 177.709 175.900 0.061 0.000 1.099 55 Y CA 0.001 58.143 58.100 0.071 0.000 1.408 55 Y CB 0.596 39.113 38.460 0.094 0.000 1.247 55 Y HN 0.763 nan 8.280 nan 0.000 0.506 56 T N -1.170 113.468 114.554 0.141 0.000 2.607 56 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 56 T C 0.655 175.438 174.700 0.139 0.000 1.049 56 T CA 1.722 63.888 62.100 0.111 0.000 1.162 56 T CB -0.145 68.769 68.868 0.076 0.000 0.863 56 T HN 0.421 nan 8.240 nan 0.000 0.424 57 N N 0.811 119.617 118.700 0.177 0.000 2.699 57 N HA 0.289 5.029 4.740 -0.000 0.000 0.271 57 N C -2.134 173.539 175.510 0.272 0.000 1.216 57 N CA -0.328 52.855 53.050 0.223 0.000 0.844 57 N CB 1.542 40.166 38.487 0.229 0.000 1.462 57 N HN 0.277 nan 8.380 nan 0.000 0.555 58 T N 1.271 115.938 114.554 0.188 0.000 2.937 58 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 58 T C -0.695 173.971 174.700 -0.056 0.000 0.991 58 T CA -0.435 61.683 62.100 0.030 0.000 0.990 58 T CB 1.012 69.875 68.868 -0.009 0.000 0.991 58 T HN 0.245 nan 8.240 nan 0.000 0.440 59 S N 3.121 118.798 115.700 -0.037 0.000 2.508 59 S HA 0.680 5.150 4.470 -0.000 0.000 0.284 59 S C -0.211 174.139 174.600 -0.416 0.000 1.192 59 S CA -0.685 57.428 58.200 -0.145 0.000 1.070 59 S CB 0.428 63.837 63.200 0.349 0.000 1.004 59 S HN 0.542 nan 8.310 nan 0.000 0.493 60 I N 2.945 123.016 120.570 -0.832 0.000 2.533 60 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 60 I C -1.021 174.524 176.117 -0.953 0.000 1.056 60 I CA -0.580 60.157 61.300 -0.940 0.000 1.057 60 I CB 1.833 39.152 38.000 -1.135 0.000 1.240 60 I HN 0.488 nan 8.210 nan 0.000 0.423 61 I N 5.710 126.026 120.570 -0.423 0.000 2.388 61 I HA 0.511 4.681 4.170 -0.000 0.000 0.281 61 I C 0.103 176.167 176.117 -0.089 0.000 1.046 61 I CA -0.266 60.926 61.300 -0.179 0.000 1.187 61 I CB 1.145 39.120 38.000 -0.042 0.000 1.351 61 I HN 0.569 nan 8.210 nan 0.000 0.472 62 A N 4.248 127.085 122.820 0.028 0.000 2.287 62 A HA 0.681 5.001 4.320 -0.000 0.000 0.317 62 A C 0.953 178.632 177.584 0.158 0.000 1.220 62 A CA -0.072 52.046 52.037 0.135 0.000 0.835 62 A CB 0.803 19.968 19.000 0.273 0.000 1.180 62 A HN 1.054 nan 8.150 nan 0.000 0.500 63 G N 1.420 110.268 108.800 0.079 0.000 2.249 63 G HA2 0.145 4.105 3.960 -0.000 0.000 0.273 63 G HA3 0.145 4.105 3.960 -0.000 0.000 0.273 63 G C 1.524 176.440 174.900 0.027 0.000 1.036 63 G CA 1.088 46.207 45.100 0.031 0.000 0.824 63 G HN 2.775 nan 8.290 nan 0.000 0.504 64 G N -1.717 107.101 108.800 0.030 0.000 2.155 64 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 64 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 64 G C 0.399 175.425 174.900 0.210 0.000 0.983 64 G CA 0.832 46.000 45.100 0.113 0.000 0.676 64 G HN 1.069 nan 8.290 nan 0.000 0.528 65 R N -0.378 120.238 120.500 0.193 0.000 2.265 65 R HA 0.434 4.774 4.340 -0.000 0.000 0.328 65 R C -0.580 175.872 176.300 0.253 0.000 0.969 65 R CA -1.060 55.186 56.100 0.242 0.000 0.832 65 R CB 0.849 31.289 30.300 0.234 0.000 1.139 65 R HN 0.298 nan 8.270 nan 0.000 0.457 66 Y N 4.922 125.273 120.300 0.085 0.000 2.316 66 Y HA 0.386 4.936 4.550 -0.000 0.000 0.331 66 Y C -0.761 175.201 175.900 0.104 0.000 1.083 66 Y CA -0.710 57.371 58.100 -0.031 0.000 1.206 66 Y CB 0.462 38.860 38.460 -0.104 0.000 1.195 66 Y HN 0.539 nan 8.280 nan 0.000 0.497 67 F N 2.330 121.852 119.950 -0.713 0.000 2.654 67 F HA 0.642 5.169 4.527 -0.000 0.000 0.308 67 F C -1.620 173.802 175.800 -0.630 0.000 1.108 67 F CA -1.257 56.413 58.000 -0.551 0.000 0.957 67 F CB 1.344 40.187 39.000 -0.260 0.000 1.309 67 F HN 0.377 nan 8.300 nan 0.000 0.446 68 E N 2.880 122.955 120.200 -0.207 0.000 2.212 68 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 68 E C -1.361 175.251 176.600 0.019 0.000 0.902 68 E CA -0.996 55.319 56.400 -0.142 0.000 0.779 68 E CB 2.861 32.515 29.700 -0.077 0.000 1.172 68 E HN 0.635 nan 8.360 nan 0.000 0.409 69 L N 4.076 125.310 121.223 0.019 0.000 2.272 69 L HA 0.375 4.715 4.340 -0.000 0.000 0.284 69 L C -0.621 176.309 176.870 0.100 0.000 1.045 69 L CA -0.425 54.455 54.840 0.066 0.000 0.842 69 L CB 0.088 42.164 42.059 0.028 0.000 1.224 69 L HN 0.346 nan 8.230 nan 0.000 0.430 70 L N 4.312 125.589 121.223 0.088 0.000 2.297 70 L HA 0.367 4.707 4.340 -0.000 0.000 0.277 70 L C 0.036 176.958 176.870 0.086 0.000 1.040 70 L CA -0.544 54.347 54.840 0.085 0.000 0.867 70 L CB 0.566 42.660 42.059 0.058 0.000 1.244 70 L HN 0.639 nan 8.230 nan 0.000 0.433 71 N N 0.943 119.705 118.700 0.103 0.000 2.735 71 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 71 N C -0.150 175.419 175.510 0.097 0.000 1.083 71 N CA 0.648 53.751 53.050 0.089 0.000 0.703 71 N CB -0.856 37.666 38.487 0.059 0.000 1.005 71 N HN 0.622 nan 8.380 nan 0.000 0.550 72 E N 0.672 120.957 120.200 0.142 0.000 2.105 72 E HA 0.242 4.592 4.350 -0.000 0.000 0.285 72 E C -0.676 176.039 176.600 0.191 0.000 1.055 72 E CA -0.209 56.283 56.400 0.153 0.000 0.843 72 E CB 0.473 30.268 29.700 0.159 0.000 1.067 72 E HN 0.190 nan 8.360 nan 0.000 0.398 73 T N 3.307 117.934 114.554 0.121 0.000 2.845 73 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 73 T C -0.732 174.033 174.700 0.109 0.000 0.980 73 T CA -0.699 61.456 62.100 0.092 0.000 1.071 73 T CB 1.393 70.287 68.868 0.045 0.000 0.941 73 T HN 0.318 nan 8.240 nan 0.000 0.487 74 V N 2.576 122.558 119.914 0.113 0.000 2.483 74 V HA 0.726 4.846 4.120 -0.000 0.000 0.297 74 V C 0.019 176.150 176.094 0.063 0.000 1.027 74 V CA -0.936 61.432 62.300 0.113 0.000 0.855 74 V CB 0.994 32.928 31.823 0.186 0.000 0.995 74 V HN 1.177 nan 8.190 nan 0.000 0.424 75 A N 7.188 130.038 122.820 0.050 0.000 2.483 75 A HA 0.654 4.973 4.320 -0.000 0.000 0.238 75 A C -0.450 177.152 177.584 0.029 0.000 1.070 75 A CA 0.105 52.160 52.037 0.031 0.000 0.770 75 A CB 0.098 19.115 19.000 0.029 0.000 1.008 75 A HN 0.906 nan 8.150 nan 0.000 0.497 76 L N 0.922 122.154 121.223 0.015 0.000 2.301 76 L HA 0.542 4.882 4.340 -0.000 0.000 0.264 76 L C 0.336 177.212 176.870 0.011 0.000 1.016 76 L CA -0.792 54.054 54.840 0.010 0.000 0.821 76 L CB 1.734 43.788 42.059 -0.008 0.000 1.346 76 L HN 0.758 nan 8.230 nan 0.000 0.429 77 K N 0.317 120.724 120.400 0.013 0.000 2.183 77 K HA 0.448 4.768 4.320 -0.000 0.000 0.274 77 K C -0.032 176.571 176.600 0.006 0.000 1.009 77 K CA -0.489 55.806 56.287 0.014 0.000 0.888 77 K CB 1.385 33.900 32.500 0.025 0.000 1.078 77 K HN 0.766 nan 8.250 nan 0.000 0.459 78 G N 3.043 111.846 108.800 0.005 0.000 2.365 78 G HA2 0.023 3.983 3.960 -0.000 0.000 0.249 78 G HA3 0.023 3.983 3.960 -0.000 0.000 0.249 78 G C -0.313 174.587 174.900 0.001 0.000 1.288 78 G CA -0.063 45.037 45.100 0.000 0.000 0.887 78 G HN 1.006 nan 8.290 nan 0.000 0.524 79 D N 0.137 120.535 120.400 -0.003 0.000 2.751 79 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 79 D C 0.328 176.629 176.300 0.001 0.000 1.149 79 D CA 1.573 55.572 54.000 -0.003 0.000 0.682 79 D CB -1.032 39.768 40.800 -0.000 0.000 1.068 79 D HN 0.359 nan 8.370 nan 0.000 0.429 80 S N -0.866 114.834 115.700 0.000 0.000 2.632 80 S HA 0.534 5.004 4.470 -0.000 0.000 0.289 80 S C 0.063 174.659 174.600 -0.008 0.000 1.115 80 S CA -0.751 57.455 58.200 0.010 0.000 0.889 80 S CB 3.064 66.280 63.200 0.026 0.000 1.116 80 S HN 0.006 nan 8.310 nan 0.000 0.486 81 V N 3.423 123.339 119.914 0.004 0.000 2.322 81 V HA 0.250 4.370 4.120 -0.000 0.000 0.258 81 V C -0.079 175.974 176.094 -0.069 0.000 1.074 81 V CA -0.622 61.637 62.300 -0.069 0.000 0.909 81 V CB -0.265 31.529 31.823 -0.049 0.000 1.090 81 V HN 0.679 nan 8.190 nan 0.000 0.486 82 N N 4.065 122.694 118.700 -0.118 0.000 2.422 82 N HA 0.275 5.015 4.740 -0.000 0.000 0.264 82 N C -0.957 174.441 175.510 -0.187 0.000 1.063 82 N CA -0.165 52.854 53.050 -0.051 0.000 0.959 82 N CB 1.296 39.767 38.487 -0.028 0.000 1.087 82 N HN 0.534 nan 8.380 nan 0.000 0.483 83 Y N 2.694 122.970 120.300 -0.040 0.000 2.504 83 Y HA 0.267 4.817 4.550 -0.000 0.000 0.339 83 Y C 0.537 176.308 175.900 -0.215 0.000 0.974 83 Y CA -0.866 57.154 58.100 -0.134 0.000 1.232 83 Y CB 0.534 38.975 38.460 -0.032 0.000 1.108 83 Y HN 0.269 nan 8.280 nan 0.000 0.509 84 I N 4.046 124.439 120.570 -0.296 0.000 2.452 84 I HA 0.103 4.273 4.170 -0.000 0.000 0.287 84 I C -0.014 175.747 176.117 -0.592 0.000 1.079 84 I CA -0.285 60.786 61.300 -0.381 0.000 1.387 84 I CB -0.471 37.226 38.000 -0.504 0.000 1.404 84 I HN 0.572 nan 8.210 nan 0.000 0.522 85 H N 3.619 122.655 119.070 -0.057 0.000 2.529 85 H HA 0.688 5.244 4.556 -0.000 0.000 0.348 85 H C -0.083 175.421 175.328 0.292 0.000 1.152 85 H CA -0.635 55.481 56.048 0.114 0.000 1.202 85 H CB 1.839 31.654 29.762 0.087 0.000 1.562 85 H HN 0.753 nan 8.280 nan 0.000 0.515 86 A N 2.973 126.084 122.820 0.485 0.000 2.253 86 A HA 0.323 4.643 4.320 -0.000 0.000 0.316 86 A C -0.608 177.079 177.584 0.171 0.000 1.327 86 A CA -0.893 51.335 52.037 0.318 0.000 0.917 86 A CB -0.058 19.160 19.000 0.363 0.000 1.162 86 A HN 0.729 nan 8.150 nan 0.000 0.535 87 N N 2.800 121.535 118.700 0.059 0.000 2.444 87 N HA 0.429 5.169 4.740 -0.000 0.000 0.262 87 N C -1.064 174.411 175.510 -0.059 0.000 0.974 87 N CA -0.023 53.037 53.050 0.018 0.000 0.933 87 N CB 1.676 40.173 38.487 0.016 0.000 1.137 87 N HN 0.553 nan 8.380 nan 0.000 0.498 88 I N 1.035 121.586 120.570 -0.031 0.000 2.355 88 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 88 I C -0.317 175.786 176.117 -0.023 0.000 0.999 88 I CA -0.578 60.692 61.300 -0.050 0.000 1.163 88 I CB 1.355 39.347 38.000 -0.013 0.000 1.316 88 I HN 0.249 nan 8.210 nan 0.000 0.454 89 D N 6.317 126.696 120.400 -0.035 0.000 2.440 89 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 89 D C 0.604 176.893 176.300 -0.019 0.000 1.180 89 D CA -0.407 53.580 54.000 -0.022 0.000 0.894 89 D CB 1.387 42.172 40.800 -0.024 0.000 1.111 89 D HN 0.398 nan 8.370 nan 0.000 0.544 90 L N 2.036 123.254 121.223 -0.008 0.000 2.191 90 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 90 L C 2.415 179.284 176.870 -0.002 0.000 1.103 90 L CA 1.540 56.379 54.840 -0.001 0.000 0.769 90 L CB -0.596 41.468 42.059 0.008 0.000 0.908 90 L HN 0.510 nan 8.230 nan 0.000 0.438 91 T N -3.807 110.743 114.554 -0.005 0.000 2.867 91 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 91 T C 1.279 175.975 174.700 -0.006 0.000 1.057 91 T CA 0.539 62.636 62.100 -0.005 0.000 1.136 91 T CB -0.196 68.668 68.868 -0.006 0.000 0.874 91 T HN 0.144 nan 8.240 nan 0.000 0.466 92 Q N 1.773 121.566 119.800 -0.011 0.000 2.815 92 Q HA 0.187 4.527 4.340 -0.000 0.000 0.235 92 Q C 1.236 177.229 176.000 -0.012 0.000 1.354 92 Q CA 0.084 55.879 55.803 -0.013 0.000 0.953 92 Q CB 0.280 29.006 28.738 -0.020 0.000 1.613 92 Q HN 0.436 nan 8.270 nan 0.000 0.572 93 T N 0.417 114.968 114.554 -0.005 0.000 2.803 93 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 93 T C 1.551 176.250 174.700 -0.001 0.000 1.052 93 T CA 1.575 63.675 62.100 -0.001 0.000 1.136 93 T CB 0.384 69.255 68.868 0.004 0.000 0.864 93 T HN 0.592 nan 8.240 nan 0.000 0.467 94 A N 1.277 124.094 122.820 -0.004 0.000 1.854 94 A HA 0.082 4.402 4.320 -0.000 0.000 0.214 94 A C 1.223 178.801 177.584 -0.010 0.000 1.192 94 A CA 0.892 52.927 52.037 -0.004 0.000 0.611 94 A CB 0.004 19.003 19.000 -0.003 0.000 0.832 94 A HN 0.557 nan 8.150 nan 0.000 0.442 95 N N -0.705 117.983 118.700 -0.019 0.000 2.648 95 N HA 0.255 4.995 4.740 -0.000 0.000 0.261 95 N C -2.575 172.903 175.510 -0.053 0.000 1.138 95 N CA -0.870 52.159 53.050 -0.035 0.000 0.804 95 N CB 1.766 40.234 38.487 -0.032 0.000 1.237 95 N HN 0.062 nan 8.380 nan 0.000 0.532 96 P HA -0.022 nan 4.420 nan 0.000 0.217 96 P C 0.492 177.712 177.300 -0.133 0.000 1.151 96 P CA 0.737 63.792 63.100 -0.075 0.000 0.828 96 P CB 0.558 32.224 31.700 -0.056 0.000 0.788 97 V N 0.833 120.617 119.914 -0.216 0.000 2.465 97 V HA 0.387 4.507 4.120 -0.000 0.000 0.279 97 V C 0.365 176.317 176.094 -0.236 0.000 1.045 97 V CA -0.222 61.861 62.300 -0.361 0.000 0.938 97 V CB 0.999 32.330 31.823 -0.820 0.000 0.986 97 V HN 0.151 nan 8.190 nan 0.000 0.467 98 S N 5.278 120.871 115.700 -0.177 0.000 2.549 98 S HA 0.809 5.279 4.470 -0.000 0.000 0.280 98 S C -1.127 173.460 174.600 -0.022 0.000 1.109 98 S CA -0.890 57.264 58.200 -0.077 0.000 0.905 98 S CB 1.623 64.799 63.200 -0.040 0.000 1.081 98 S HN 0.429 nan 8.310 nan 0.000 0.477 99 L N 2.242 123.489 121.223 0.039 0.000 2.334 99 L HA 0.834 5.174 4.340 -0.000 0.000 0.272 99 L C -0.165 176.778 176.870 0.121 0.000 1.020 99 L CA -0.594 54.320 54.840 0.124 0.000 0.812 99 L CB 2.085 44.250 42.059 0.176 0.000 1.264 99 L HN 1.030 nan 8.230 nan 0.000 0.439 100 S N 0.715 116.509 115.700 0.156 0.000 2.566 100 S HA 0.732 5.202 4.470 -0.000 0.000 0.273 100 S C -0.863 173.832 174.600 0.159 0.000 1.157 100 S CA -0.824 57.455 58.200 0.132 0.000 0.938 100 S CB 1.773 65.032 63.200 0.098 0.000 1.087 100 S HN 0.723 nan 8.310 nan 0.000 0.474 101 A N 2.671 125.564 122.820 0.122 0.000 2.269 101 A HA 0.706 5.026 4.320 -0.000 0.000 0.302 101 A C 0.087 177.752 177.584 0.135 0.000 1.266 101 A CA -0.441 51.663 52.037 0.112 0.000 0.894 101 A CB 0.130 19.173 19.000 0.071 0.000 1.147 101 A HN 0.856 nan 8.150 nan 0.000 0.537 102 E N 0.701 121.027 120.200 0.210 0.000 2.299 102 E HA 0.395 4.745 4.350 -0.000 0.000 0.260 102 E C 0.990 177.721 176.600 0.218 0.000 0.944 102 E CA -0.083 56.429 56.400 0.186 0.000 0.815 102 E CB 1.454 31.250 29.700 0.159 0.000 1.252 102 E HN 0.711 nan 8.360 nan 0.000 0.418 103 T N -1.493 113.141 114.554 0.133 0.000 2.777 103 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 103 T C 0.756 175.526 174.700 0.117 0.000 1.040 103 T CA 0.714 62.889 62.100 0.124 0.000 1.141 103 T CB 0.062 68.960 68.868 0.051 0.000 0.868 103 T HN 0.405 nan 8.240 nan 0.000 0.444 104 A N 0.747 123.525 122.820 -0.071 0.000 2.532 104 A HA 0.638 4.958 4.320 -0.000 0.000 0.290 104 A C -0.693 176.570 177.584 -0.537 0.000 1.143 104 A CA -0.879 50.857 52.037 -0.501 0.000 0.728 104 A CB 0.880 19.707 19.000 -0.289 0.000 1.317 104 A HN 0.152 nan 8.150 nan 0.000 0.414 105 N N 1.743 119.952 118.700 -0.817 0.000 2.434 105 N HA 0.015 4.755 4.740 -0.000 0.000 0.273 105 N C -0.675 174.836 175.510 0.002 0.000 1.210 105 N CA 0.070 52.988 53.050 -0.221 0.000 0.992 105 N CB -0.251 38.122 38.487 -0.190 0.000 1.355 105 N HN 0.476 nan 8.380 nan 0.000 0.495 106 N N 1.431 120.189 118.700 0.096 0.000 2.575 106 N HA 0.018 4.758 4.740 -0.000 0.000 0.275 106 N C -0.589 174.897 175.510 -0.041 0.000 1.202 106 N CA -0.018 52.971 53.050 -0.101 0.000 0.945 106 N CB 0.215 38.535 38.487 -0.278 0.000 1.247 106 N HN 0.232 nan 8.380 nan 0.000 0.510 107 S N 1.531 117.306 115.700 0.125 0.000 2.488 107 S HA 0.018 4.488 4.470 -0.000 0.000 0.278 107 S C 1.443 176.082 174.600 0.065 0.000 1.259 107 S CA -0.528 57.755 58.200 0.138 0.000 1.061 107 S CB 0.546 63.841 63.200 0.158 0.000 0.910 107 S HN 0.551 nan 8.310 nan 0.000 0.491 108 N N 2.710 121.442 118.700 0.053 0.000 2.387 108 N HA 0.144 4.884 4.740 -0.000 0.000 0.176 108 N C 1.058 176.591 175.510 0.039 0.000 1.022 108 N CA 0.640 53.706 53.050 0.026 0.000 0.883 108 N CB -0.604 37.883 38.487 -0.000 0.000 1.019 108 N HN 0.758 nan 8.380 nan 0.000 0.435 109 G N -0.196 108.649 108.800 0.074 0.000 2.212 109 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.255 109 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.255 109 G C -0.429 174.465 174.900 -0.010 0.000 1.062 109 G CA 0.193 45.358 45.100 0.108 0.000 0.815 109 G HN 0.352 nan 8.290 nan 0.000 0.497 110 V N 0.971 120.844 119.914 -0.069 0.000 2.529 110 V HA 0.149 4.269 4.120 -0.000 0.000 0.292 110 V C 0.918 176.718 176.094 -0.490 0.000 1.028 110 V CA -0.012 62.176 62.300 -0.186 0.000 1.074 110 V CB 1.490 33.254 31.823 -0.099 0.000 0.958 110 V HN 0.422 nan 8.190 nan 0.000 0.481 111 D N 5.065 125.086 120.400 -0.632 0.000 2.455 111 D HA 0.081 4.721 4.640 -0.000 0.000 0.234 111 D C 1.228 177.259 176.300 -0.449 0.000 1.224 111 D CA -0.127 53.279 54.000 -0.990 0.000 0.999 111 D CB 0.490 40.957 40.800 -0.556 0.000 1.072 111 D HN 0.612 nan 8.370 nan 0.000 0.514 112 I N 0.371 120.754 120.570 -0.312 0.000 2.439 112 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 112 I C 1.552 177.678 176.117 0.015 0.000 1.139 112 I CA 0.399 61.664 61.300 -0.060 0.000 1.438 112 I CB -0.160 37.856 38.000 0.028 0.000 1.085 112 I HN 0.019 nan 8.210 nan 0.000 0.427 113 N N 1.818 120.575 118.700 0.095 0.000 2.216 113 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 113 N C 1.428 176.968 175.510 0.050 0.000 1.017 113 N CA 1.330 54.444 53.050 0.106 0.000 0.861 113 N CB -0.371 38.226 38.487 0.183 0.000 0.986 113 N HN 0.571 nan 8.380 nan 0.000 0.428 114 N N -0.091 118.627 118.700 0.030 0.000 2.436 114 N HA 0.041 4.781 4.740 -0.000 0.000 0.178 114 N C 1.162 176.666 175.510 -0.009 0.000 1.026 114 N CA 0.496 53.555 53.050 0.015 0.000 0.880 114 N CB 0.541 39.041 38.487 0.022 0.000 1.061 114 N HN 0.108 nan 8.380 nan 0.000 0.434 115 G N -0.091 108.684 108.800 -0.042 0.000 3.107 115 G HA2 0.542 4.502 3.960 -0.000 0.000 0.232 115 G HA3 0.542 4.502 3.960 -0.000 0.000 0.232 115 G C -0.478 174.396 174.900 -0.043 0.000 1.339 115 G CA -0.195 44.880 45.100 -0.042 0.000 1.033 115 G HN 0.034 nan 8.290 nan 0.000 0.567 116 S N -1.887 113.789 115.700 -0.040 0.000 2.719 116 S HA 0.863 5.333 4.470 -0.000 0.000 0.285 116 S C 0.422 174.994 174.600 -0.046 0.000 1.137 116 S CA 0.442 58.622 58.200 -0.033 0.000 1.012 116 S CB 1.171 64.358 63.200 -0.022 0.000 1.134 116 S HN 2.075 nan 8.310 nan 0.000 0.544 117 G N -0.801 107.979 108.800 -0.035 0.000 2.462 117 G HA2 0.026 3.986 3.960 -0.000 0.000 0.685 117 G HA3 0.026 3.986 3.960 -0.000 0.000 0.685 117 G C -1.581 173.301 174.900 -0.030 0.000 1.295 117 G CA -0.742 44.336 45.100 -0.036 0.000 0.941 117 G HN 0.833 nan 8.290 nan 0.000 0.554 118 V N 0.654 120.552 119.914 -0.026 0.000 2.370 118 V HA 0.604 4.724 4.120 -0.000 0.000 0.283 118 V C 0.361 176.450 176.094 -0.008 0.000 1.023 118 V CA -0.634 61.656 62.300 -0.017 0.000 0.857 118 V CB 1.284 33.096 31.823 -0.018 0.000 0.985 118 V HN 0.998 nan 8.190 nan 0.000 0.443 119 L N 6.427 127.658 121.223 0.014 0.000 2.290 119 L HA 0.490 4.830 4.340 -0.000 0.000 0.284 119 L C -0.070 176.843 176.870 0.071 0.000 1.078 119 L CA 0.346 55.216 54.840 0.049 0.000 0.815 119 L CB 0.504 42.622 42.059 0.099 0.000 1.162 119 L HN 0.570 nan 8.230 nan 0.000 0.435 120 K N 4.490 124.938 120.400 0.080 0.000 2.292 120 K HA 0.731 5.051 4.320 -0.000 0.000 0.257 120 K C -1.692 175.030 176.600 0.203 0.000 0.940 120 K CA -0.790 55.564 56.287 0.112 0.000 0.811 120 K CB 2.552 35.056 32.500 0.007 0.000 1.120 120 K HN 0.438 nan 8.250 nan 0.000 0.428 121 V N 3.469 123.570 119.914 0.313 0.000 2.697 121 V HA 0.154 4.274 4.120 -0.000 0.000 0.300 121 V C -1.096 175.176 176.094 0.297 0.000 1.115 121 V CA -0.832 61.649 62.300 0.302 0.000 0.912 121 V CB 1.393 33.350 31.823 0.223 0.000 1.024 121 V HN 1.053 nan 8.190 nan 0.000 0.431 122 C N 7.008 126.375 119.300 0.112 0.000 2.593 122 C HA 0.560 5.020 4.460 -0.000 0.000 0.409 122 C C 1.221 176.213 174.990 0.002 0.000 1.304 122 C CA 0.418 59.286 59.018 -0.249 0.000 2.007 122 C CB -0.354 27.158 27.740 -0.380 0.000 2.614 122 C HN 0.979 nan 8.230 nan 0.000 0.585 123 F N 1.361 121.251 119.950 -0.100 0.000 2.784 123 F HA 0.504 5.031 4.527 -0.000 0.000 0.316 123 F C 0.087 175.853 175.800 -0.056 0.000 1.026 123 F CA -0.301 57.660 58.000 -0.066 0.000 1.188 123 F CB -0.078 38.876 39.000 -0.077 0.000 0.999 123 F HN 0.361 nan 8.300 nan 0.000 0.605 124 D N 0.863 120.927 120.400 -0.560 0.000 2.819 124 D HA 0.521 5.161 4.640 -0.000 0.000 0.232 124 D C -1.214 174.883 176.300 -0.339 0.000 1.160 124 D CA -0.311 53.497 54.000 -0.320 0.000 0.858 124 D CB 2.760 43.431 40.800 -0.214 0.000 1.610 124 D HN 0.129 nan 8.370 nan 0.000 0.481 125 I N 2.343 122.759 120.570 -0.257 0.000 2.390 125 I HA 0.287 4.457 4.170 -0.000 0.000 0.283 125 I C -0.468 175.491 176.117 -0.263 0.000 1.016 125 I CA -0.839 60.240 61.300 -0.369 0.000 1.151 125 I CB 1.790 39.542 38.000 -0.413 0.000 1.293 125 I HN -0.017 nan 8.210 nan 0.000 0.458 126 V N 5.184 124.950 119.914 -0.247 0.000 2.333 126 V HA 0.295 4.415 4.120 -0.000 0.000 0.274 126 V C 0.289 176.292 176.094 -0.152 0.000 1.028 126 V CA -0.374 61.830 62.300 -0.160 0.000 0.851 126 V CB 1.315 33.069 31.823 -0.115 0.000 1.000 126 V HN 0.687 nan 8.190 nan 0.000 0.456 127 T N 4.177 118.657 114.554 -0.123 0.000 2.743 127 T HA 0.512 4.862 4.350 -0.000 0.000 0.293 127 T C 0.396 175.057 174.700 -0.065 0.000 0.945 127 T CA -0.375 61.669 62.100 -0.094 0.000 1.030 127 T CB 0.969 69.786 68.868 -0.084 0.000 0.912 127 T HN 0.864 nan 8.240 nan 0.000 0.483 128 T N -0.089 114.435 114.554 -0.050 0.000 2.940 128 T HA 0.802 5.152 4.350 -0.000 0.000 0.288 128 T C 0.356 175.041 174.700 -0.025 0.000 1.045 128 T CA -0.864 61.214 62.100 -0.036 0.000 1.018 128 T CB 1.696 70.546 68.868 -0.031 0.000 1.151 128 T HN 0.556 nan 8.240 nan 0.000 0.529 129 S N -0.343 115.345 115.700 -0.021 0.000 2.786 129 S HA 0.690 5.160 4.470 -0.000 0.000 0.302 129 S C 1.610 176.204 174.600 -0.011 0.000 1.080 129 S CA -0.293 57.898 58.200 -0.015 0.000 0.925 129 S CB 0.519 63.710 63.200 -0.015 0.000 1.325 129 S HN 1.083 nan 8.310 nan 0.000 0.576 130 G N 0.150 108.945 108.800 -0.009 0.000 2.430 130 G HA2 0.042 4.002 3.960 -0.000 0.000 0.216 130 G HA3 0.042 4.002 3.960 -0.000 0.000 0.216 130 G C 1.322 176.218 174.900 -0.007 0.000 1.146 130 G CA 1.278 46.374 45.100 -0.006 0.000 0.793 130 G HN 0.890 nan 8.290 nan 0.000 0.537 131 T N -2.315 112.233 114.554 -0.009 0.000 2.904 131 T HA 0.478 4.827 4.350 -0.000 0.000 0.243 131 T C 1.372 176.064 174.700 -0.013 0.000 1.024 131 T CA 1.107 63.202 62.100 -0.010 0.000 1.158 131 T CB 0.209 69.071 68.868 -0.010 0.000 0.867 131 T HN 0.397 nan 8.240 nan 0.000 0.429 132 G N 0.688 109.478 108.800 -0.017 0.000 3.107 132 G HA2 0.564 4.524 3.960 -0.000 0.000 0.233 132 G HA3 0.564 4.524 3.960 -0.000 0.000 0.233 132 G C -1.411 173.473 174.900 -0.028 0.000 1.168 132 G CA -0.451 44.635 45.100 -0.022 0.000 0.801 132 G HN 0.340 nan 8.290 nan 0.000 0.605 133 V N 1.213 121.106 119.914 -0.035 0.000 2.465 133 V HA 0.383 4.503 4.120 -0.000 0.000 0.279 133 V C 1.439 177.510 176.094 -0.038 0.000 1.045 133 V CA 0.478 62.752 62.300 -0.043 0.000 0.938 133 V CB 1.053 32.843 31.823 -0.055 0.000 0.986 133 V HN 1.013 nan 8.190 nan 0.000 0.467 134 T N 0.182 114.712 114.554 -0.039 0.000 2.988 134 T HA 0.155 4.505 4.350 -0.000 0.000 0.240 134 T C 0.663 175.340 174.700 -0.038 0.000 1.014 134 T CA 0.592 62.671 62.100 -0.034 0.000 1.155 134 T CB 0.233 69.082 68.868 -0.030 0.000 0.872 134 T HN 0.790 nan 8.240 nan 0.000 0.440 135 S N 0.091 115.763 115.700 -0.048 0.000 2.556 135 S HA 0.644 5.114 4.470 -0.000 0.000 0.271 135 S C -1.302 173.259 174.600 -0.065 0.000 1.135 135 S CA -0.820 57.350 58.200 -0.050 0.000 0.858 135 S CB 2.093 65.266 63.200 -0.045 0.000 1.114 135 S HN 0.264 nan 8.310 nan 0.000 0.468 136 T N 1.911 116.428 114.554 -0.060 0.000 2.879 136 T HA 0.574 4.924 4.350 -0.000 0.000 0.290 136 T C -1.088 173.577 174.700 -0.057 0.000 0.993 136 T CA -0.703 61.357 62.100 -0.067 0.000 0.975 136 T CB 1.371 70.205 68.868 -0.058 0.000 0.981 136 T HN 0.718 nan 8.240 nan 0.000 0.439 137 K N 4.166 124.522 120.400 -0.074 0.000 2.502 137 K HA 0.508 4.828 4.320 -0.000 0.000 0.254 137 K C -2.929 173.637 176.600 -0.057 0.000 0.947 137 K CA -2.229 54.023 56.287 -0.060 0.000 0.834 137 K CB 1.516 33.976 32.500 -0.066 0.000 1.112 137 K HN 0.236 nan 8.250 nan 0.000 0.427 138 P HA 0.166 nan 4.420 nan 0.000 0.277 138 P C -0.142 177.155 177.300 -0.005 0.000 1.240 138 P CA -0.640 62.458 63.100 -0.003 0.000 0.798 138 P CB 0.605 32.321 31.700 0.026 0.000 0.979 139 I N 1.724 122.299 120.570 0.009 0.000 2.692 139 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 139 I C 1.038 177.169 176.117 0.024 0.000 1.159 139 I CA -0.158 61.155 61.300 0.021 0.000 1.423 139 I CB 0.695 38.717 38.000 0.036 0.000 1.380 139 I HN 0.126 nan 8.210 nan 0.000 0.580 140 V N 7.325 127.250 119.914 0.019 0.000 2.763 140 V HA -0.056 4.064 4.120 -0.000 0.000 0.306 140 V C 0.482 176.582 176.094 0.011 0.000 1.059 140 V CA 0.026 62.333 62.300 0.011 0.000 1.138 140 V CB 0.727 32.557 31.823 0.010 0.000 0.940 140 V HN 0.722 nan 8.190 nan 0.000 0.489 141 Q N 4.219 124.018 119.800 -0.002 0.000 2.509 141 Q HA 0.279 4.619 4.340 -0.000 0.000 0.230 141 Q C -0.255 175.740 176.000 -0.008 0.000 1.089 141 Q CA -0.274 55.524 55.803 -0.008 0.000 0.901 141 Q CB 0.866 29.589 28.738 -0.025 0.000 1.208 141 Q HN 0.789 nan 8.270 nan 0.000 0.529 142 T N 1.550 116.103 114.554 -0.001 0.000 2.817 142 T HA 0.100 4.450 4.350 -0.000 0.000 0.295 142 T C 0.292 174.987 174.700 -0.008 0.000 0.958 142 T CA 0.107 62.207 62.100 -0.001 0.000 1.157 142 T CB 0.399 69.271 68.868 0.007 0.000 0.898 142 T HN 0.266 nan 8.240 nan 0.000 0.536 143 S N 3.412 119.107 115.700 -0.010 0.000 2.475 143 S HA 0.233 4.703 4.470 -0.000 0.000 0.249 143 S C 0.432 175.027 174.600 -0.009 0.000 1.298 143 S CA -0.813 57.380 58.200 -0.013 0.000 1.125 143 S CB 0.348 63.539 63.200 -0.015 0.000 1.054 143 S HN 0.696 nan 8.310 nan 0.000 0.484 144 T N 4.450 118.999 114.554 -0.008 0.000 2.751 144 T HA 0.366 4.716 4.350 -0.000 0.000 0.290 144 T C -0.025 174.671 174.700 -0.006 0.000 0.919 144 T CA 0.093 62.190 62.100 -0.005 0.000 1.136 144 T CB -0.195 68.671 68.868 -0.002 0.000 0.875 144 T HN 0.340 nan 8.240 nan 0.000 0.532 145 L N 2.442 123.662 121.223 -0.005 0.000 2.333 145 L HA 0.484 4.824 4.340 -0.000 0.000 0.263 145 L C 1.056 177.924 176.870 -0.004 0.000 1.014 145 L CA -0.865 53.971 54.840 -0.006 0.000 0.820 145 L CB 2.043 44.098 42.059 -0.008 0.000 1.352 145 L HN 0.404 nan 8.230 nan 0.000 0.421 146 D N -0.449 119.949 120.400 -0.004 0.000 2.320 146 D HA 0.048 4.688 4.640 -0.000 0.000 0.228 146 D C 0.105 176.402 176.300 -0.005 0.000 0.978 146 D CA 0.820 54.818 54.000 -0.003 0.000 0.905 146 D CB 0.834 41.633 40.800 -0.002 0.000 1.051 146 D HN 0.304 nan 8.370 nan 0.000 0.471 147 S N -0.554 115.142 115.700 -0.006 0.000 2.547 147 S HA 0.626 5.096 4.470 -0.000 0.000 0.281 147 S C -1.040 173.554 174.600 -0.009 0.000 1.118 147 S CA -0.696 57.500 58.200 -0.008 0.000 0.947 147 S CB 0.741 63.936 63.200 -0.008 0.000 1.053 147 S HN 0.099 nan 8.310 nan 0.000 0.482 148 I N 3.152 123.715 120.570 -0.011 0.000 2.433 148 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 148 I C -0.322 175.787 176.117 -0.013 0.000 1.001 148 I CA -0.475 60.818 61.300 -0.012 0.000 1.119 148 I CB 2.305 40.297 38.000 -0.012 0.000 1.289 148 I HN 0.509 nan 8.210 nan 0.000 0.438 149 S N 5.217 120.910 115.700 -0.013 0.000 2.328 149 S HA 0.340 4.810 4.470 -0.000 0.000 0.204 149 S C -0.406 174.186 174.600 -0.014 0.000 1.475 149 S CA -0.380 57.812 58.200 -0.014 0.000 1.148 149 S CB 0.933 64.125 63.200 -0.013 0.000 1.077 149 S HN 0.365 nan 8.310 nan 0.000 0.479 150 V N 2.776 122.681 119.914 -0.015 0.000 2.850 150 V HA 0.455 4.575 4.120 -0.000 0.000 0.315 150 V C 0.207 176.292 176.094 -0.015 0.000 1.064 150 V CA -0.611 61.681 62.300 -0.014 0.000 0.979 150 V CB 1.845 33.659 31.823 -0.014 0.000 1.039 150 V HN 0.656 nan 8.190 nan 0.000 0.452 151 N N 2.046 120.738 118.700 -0.014 0.000 2.322 151 N HA 0.138 4.877 4.740 -0.000 0.000 0.186 151 N C -0.486 175.015 175.510 -0.014 0.000 1.037 151 N CA 0.637 53.678 53.050 -0.014 0.000 0.869 151 N CB 0.346 38.825 38.487 -0.013 0.000 1.036 151 N HN 0.719 nan 8.380 nan 0.000 0.439 152 D N -0.500 119.892 120.400 -0.013 0.000 2.490 152 D HA 0.505 5.145 4.640 -0.000 0.000 0.232 152 D C -0.825 175.468 176.300 -0.012 0.000 1.053 152 D CA -0.368 53.624 54.000 -0.013 0.000 0.914 152 D CB 2.738 43.531 40.800 -0.011 0.000 1.431 152 D HN -0.099 nan 8.370 nan 0.000 0.483 153 M N 0.524 120.117 119.600 -0.012 0.000 2.421 153 M HA 0.468 4.948 4.480 -0.000 0.000 0.287 153 M C -1.841 174.453 176.300 -0.010 0.000 1.183 153 M CA -0.241 55.052 55.300 -0.011 0.000 0.916 153 M CB 2.364 34.956 32.600 -0.012 0.000 1.701 153 M HN 0.324 nan 8.290 nan 0.000 0.470 154 T N 3.289 117.837 114.554 -0.010 0.000 2.890 154 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 154 T C -1.114 173.580 174.700 -0.009 0.000 0.993 154 T CA -0.512 61.583 62.100 -0.009 0.000 0.979 154 T CB 1.431 70.294 68.868 -0.009 0.000 0.967 154 T HN 0.427 nan 8.240 nan 0.000 0.441 155 V N 3.284 123.193 119.914 -0.008 0.000 2.435 155 V HA 0.389 4.509 4.120 -0.000 0.000 0.290 155 V C 1.207 177.297 176.094 -0.007 0.000 1.030 155 V CA -0.498 61.797 62.300 -0.008 0.000 0.881 155 V CB 1.717 33.536 31.823 -0.007 0.000 0.983 155 V HN 1.055 nan 8.190 nan 0.000 0.445 156 S N 2.303 117.999 115.700 -0.008 0.000 2.503 156 S HA 0.213 4.683 4.470 -0.000 0.000 0.215 156 S C 1.063 175.659 174.600 -0.006 0.000 1.003 156 S CA 0.405 58.601 58.200 -0.007 0.000 0.910 156 S CB 0.540 63.735 63.200 -0.009 0.000 0.790 156 S HN 0.861 nan 8.310 nan 0.000 0.514 157 G N 0.806 109.603 108.800 -0.005 0.000 2.887 157 G HA2 0.654 4.614 3.960 -0.000 0.000 0.210 157 G HA3 0.654 4.614 3.960 -0.000 0.000 0.210 157 G C -0.512 174.386 174.900 -0.002 0.000 1.964 157 G CA -0.177 44.921 45.100 -0.004 0.000 0.738 157 G HN 0.427 nan 8.290 nan 0.000 0.790 158 S N -1.029 114.670 115.700 -0.002 0.000 2.570 158 S HA 0.559 5.029 4.470 -0.000 0.000 0.270 158 S C -1.340 173.259 174.600 -0.001 0.000 1.149 158 S CA -0.417 57.783 58.200 -0.001 0.000 0.837 158 S CB 1.797 64.998 63.200 0.001 0.000 1.124 158 S HN 0.398 nan 8.310 nan 0.000 0.465 159 I N 1.854 122.424 120.570 -0.002 0.000 2.378 159 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 159 I C -0.738 175.379 176.117 -0.001 0.000 0.992 159 I CA -0.538 60.761 61.300 -0.003 0.000 1.154 159 I CB 1.458 39.455 38.000 -0.005 0.000 1.315 159 I HN 0.511 nan 8.210 nan 0.000 0.448 160 D N 6.575 126.975 120.400 -0.001 0.000 2.313 160 D HA 0.388 5.028 4.640 -0.000 0.000 0.239 160 D C -0.533 175.766 176.300 -0.002 0.000 1.142 160 D CA -0.213 53.787 54.000 0.001 0.000 0.847 160 D CB 1.060 41.862 40.800 0.003 0.000 1.082 160 D HN 0.307 nan 8.370 nan 0.000 0.480 161 V N 2.013 121.926 119.914 -0.003 0.000 2.769 161 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 161 V C -2.421 173.669 176.094 -0.007 0.000 1.058 161 V CA -2.311 59.984 62.300 -0.007 0.000 0.952 161 V CB 1.302 33.119 31.823 -0.011 0.000 1.019 161 V HN 0.407 nan 8.190 nan 0.000 0.445 162 P HA 0.293 nan 4.420 nan 0.000 0.265 162 P C -0.629 176.663 177.300 -0.013 0.000 1.222 162 P CA 0.094 63.188 63.100 -0.010 0.000 0.767 162 P CB 0.647 32.337 31.700 -0.016 0.000 0.801 163 V N 5.082 124.998 119.914 0.003 0.000 2.394 163 V HA 0.325 4.445 4.120 -0.000 0.000 0.282 163 V C 0.113 176.231 176.094 0.040 0.000 1.031 163 V CA -0.337 61.972 62.300 0.015 0.000 0.881 163 V CB 1.318 33.156 31.823 0.025 0.000 0.982 163 V HN 0.405 nan 8.190 nan 0.000 0.451 164 Q N 2.410 122.246 119.800 0.060 0.000 2.340 164 Q HA 0.662 5.002 4.340 -0.000 0.000 0.268 164 Q C -0.241 175.969 176.000 0.349 0.000 1.031 164 Q CA -0.397 55.502 55.803 0.160 0.000 0.804 164 Q CB 2.320 31.104 28.738 0.077 0.000 1.286 164 Q HN 0.960 nan 8.270 nan 0.000 0.448 165 T N -0.313 114.423 114.554 0.305 0.000 2.856 165 T HA 0.832 5.182 4.350 -0.000 0.000 0.283 165 T C -1.035 173.684 174.700 0.031 0.000 1.008 165 T CA -0.849 61.374 62.100 0.204 0.000 0.997 165 T CB 1.199 70.129 68.868 0.102 0.000 0.992 165 T HN 0.395 nan 8.240 nan 0.000 0.454 166 L N 1.523 122.614 121.223 -0.220 0.000 2.482 166 L HA 0.669 5.009 4.340 -0.000 0.000 0.263 166 L C -0.962 175.766 176.870 -0.237 0.000 0.957 166 L CA -0.215 54.387 54.840 -0.397 0.000 0.836 166 L CB 2.641 44.058 42.059 -1.071 0.000 1.324 166 L HN 0.919 nan 8.230 nan 0.000 0.406 167 T N 3.908 118.381 114.554 -0.136 0.000 2.842 167 T HA 0.544 4.894 4.350 -0.000 0.000 0.308 167 T C -0.712 173.960 174.700 -0.045 0.000 1.041 167 T CA -0.339 61.726 62.100 -0.059 0.000 0.964 167 T CB 1.054 69.908 68.868 -0.024 0.000 0.972 167 T HN 0.300 nan 8.240 nan 0.000 0.460 168 V N 3.906 123.801 119.914 -0.031 0.000 2.370 168 V HA 0.281 4.401 4.120 -0.000 0.000 0.279 168 V C 0.301 176.421 176.094 0.042 0.000 1.029 168 V CA -0.791 61.510 62.300 0.002 0.000 0.870 168 V CB 1.411 33.232 31.823 -0.003 0.000 0.984 168 V HN 0.726 nan 8.190 nan 0.000 0.451 169 E N 3.976 124.207 120.200 0.051 0.000 1.856 169 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 169 E C 1.221 177.868 176.600 0.079 0.000 1.137 169 E CA -0.008 56.429 56.400 0.063 0.000 1.007 169 E CB 1.089 30.818 29.700 0.049 0.000 1.117 169 E HN 0.772 nan 8.360 nan 0.000 0.438 170 A N 2.479 125.352 122.820 0.088 0.000 1.958 170 A HA -0.017 4.303 4.320 -0.000 0.000 0.221 170 A C 1.220 178.859 177.584 0.091 0.000 1.178 170 A CA 1.585 53.680 52.037 0.096 0.000 0.642 170 A CB -0.394 18.673 19.000 0.111 0.000 0.816 170 A HN 0.718 nan 8.150 nan 0.000 0.453 171 G N -3.159 105.682 108.800 0.069 0.000 2.479 171 G HA2 0.219 4.179 3.960 -0.000 0.000 0.686 171 G HA3 0.219 4.179 3.960 -0.000 0.000 0.686 171 G C -0.045 174.854 174.900 -0.001 0.000 1.295 171 G CA 0.157 45.282 45.100 0.043 0.000 0.922 171 G HN 1.015 nan 8.290 nan 0.000 0.582 172 N N -1.493 117.187 118.700 -0.034 0.000 2.857 172 N HA -0.056 4.683 4.740 -0.000 0.000 0.242 172 N C 1.616 177.067 175.510 -0.098 0.000 0.983 172 N CA 3.381 56.373 53.050 -0.097 0.000 0.934 172 N CB -0.969 37.411 38.487 -0.178 0.000 1.115 172 N HN 2.576 nan 8.380 nan 0.000 0.593 173 G N -1.760 107.013 108.800 -0.044 0.000 2.147 173 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.128 173 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.128 173 G C -0.580 174.331 174.900 0.018 0.000 1.026 173 G CA -0.114 44.974 45.100 -0.020 0.000 0.693 173 G HN 0.378 nan 8.290 nan 0.000 0.499 174 L N 0.754 122.002 121.223 0.042 0.000 2.317 174 L HA 0.862 5.202 4.340 -0.000 0.000 0.281 174 L C -0.120 176.831 176.870 0.136 0.000 1.024 174 L CA -0.761 54.145 54.840 0.111 0.000 0.810 174 L CB 1.867 44.010 42.059 0.140 0.000 1.240 174 L HN 0.260 nan 8.230 nan 0.000 0.427 175 Q N 4.340 124.254 119.800 0.191 0.000 2.337 175 Q HA 0.616 4.956 4.340 -0.000 0.000 0.270 175 Q C -2.001 174.122 176.000 0.205 0.000 1.043 175 Q CA -0.655 55.263 55.803 0.192 0.000 0.794 175 Q CB 1.696 30.568 28.738 0.223 0.000 1.281 175 Q HN 0.720 nan 8.270 nan 0.000 0.446 176 L N 3.165 124.461 121.223 0.121 0.000 2.343 176 L HA 0.404 4.744 4.340 -0.000 0.000 0.278 176 L C -0.498 176.398 176.870 0.045 0.000 0.996 176 L CA -0.694 54.160 54.840 0.023 0.000 0.831 176 L CB 1.959 43.995 42.059 -0.039 0.000 1.232 176 L HN 0.487 nan 8.230 nan 0.000 0.413 177 Q N 4.417 124.267 119.800 0.082 0.000 2.465 177 Q HA 0.415 4.755 4.340 -0.000 0.000 0.237 177 Q C -1.210 174.811 176.000 0.035 0.000 1.051 177 Q CA -0.670 55.200 55.803 0.111 0.000 0.874 177 Q CB 1.222 30.151 28.738 0.318 0.000 1.207 177 Q HN 0.518 nan 8.270 nan 0.000 0.508 178 L N 2.358 123.579 121.223 -0.004 0.000 2.312 178 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 178 L C 0.314 177.278 176.870 0.157 0.000 1.070 178 L CA 0.072 54.951 54.840 0.065 0.000 0.805 178 L CB 1.662 43.746 42.059 0.042 0.000 1.174 178 L HN 0.351 nan 8.230 nan 0.000 0.434 179 T N 2.514 117.178 114.554 0.182 0.000 3.068 179 T HA 0.223 4.573 4.350 -0.000 0.000 0.364 179 T C -0.315 174.452 174.700 0.112 0.000 1.161 179 T CA -0.682 61.515 62.100 0.161 0.000 1.155 179 T CB 0.442 69.360 68.868 0.083 0.000 1.060 179 T HN 0.379 nan 8.240 nan 0.000 0.513 180 K N 3.270 123.753 120.400 0.137 0.000 2.258 180 K HA 0.343 4.663 4.320 -0.000 0.000 0.284 180 K C -0.489 176.067 176.600 -0.074 0.000 1.051 180 K CA -0.434 55.796 56.287 -0.095 0.000 0.923 180 K CB 0.488 32.711 32.500 -0.462 0.000 1.046 180 K HN 0.362 nan 8.250 nan 0.000 0.474 181 K N 3.346 123.701 120.400 -0.075 0.000 2.397 181 K HA 0.122 4.442 4.320 -0.000 0.000 0.253 181 K C -0.348 176.222 176.600 -0.051 0.000 0.932 181 K CA -0.768 55.491 56.287 -0.045 0.000 0.795 181 K CB 1.424 33.911 32.500 -0.021 0.000 1.159 181 K HN 0.817 nan 8.250 nan 0.000 0.424 182 N N 2.492 121.165 118.700 -0.045 0.000 2.753 182 N HA -0.250 4.490 4.740 -0.000 0.000 0.251 182 N C -0.769 174.704 175.510 -0.061 0.000 1.097 182 N CA 1.209 54.233 53.050 -0.044 0.000 0.786 182 N CB -1.041 37.427 38.487 -0.031 0.000 1.137 182 N HN 0.964 nan 8.380 nan 0.000 0.566 183 N N -1.947 116.698 118.700 -0.092 0.000 2.741 183 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 183 N C -0.040 175.409 175.510 -0.101 0.000 1.115 183 N CA 1.449 54.425 53.050 -0.122 0.000 0.724 183 N CB -0.980 37.450 38.487 -0.096 0.000 1.090 183 N HN 0.776 nan 8.380 nan 0.000 0.558 184 D N -0.456 119.896 120.400 -0.081 0.000 3.093 184 D HA 0.170 4.810 4.640 -0.000 0.000 0.206 184 D C -0.047 176.253 176.300 0.000 0.000 1.512 184 D CA -0.214 53.770 54.000 -0.026 0.000 1.420 184 D CB 0.086 40.873 40.800 -0.021 0.000 1.166 184 D HN 0.075 nan 8.370 nan 0.000 0.285 185 L N 2.405 123.649 121.223 0.036 0.000 2.360 185 L HA 0.488 4.827 4.340 -0.000 0.000 0.276 185 L C -1.175 175.579 176.870 -0.192 0.000 1.121 185 L CA -0.018 54.809 54.840 -0.023 0.000 0.845 185 L CB 1.112 43.204 42.059 0.055 0.000 1.143 185 L HN 0.004 nan 8.230 nan 0.000 0.452 186 V N 6.857 126.530 119.914 -0.401 0.000 2.531 186 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 186 V C -0.083 175.837 176.094 -0.290 0.000 1.034 186 V CA -0.540 61.529 62.300 -0.384 0.000 0.865 186 V CB 1.589 33.072 31.823 -0.566 0.000 0.995 186 V HN 0.573 nan 8.190 nan 0.000 0.424 187 I N 4.875 125.379 120.570 -0.110 0.000 2.330 187 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 187 I C -0.430 175.673 176.117 -0.024 0.000 1.001 187 I CA -0.705 60.558 61.300 -0.061 0.000 1.193 187 I CB 1.797 39.767 38.000 -0.049 0.000 1.345 187 I HN 0.326 nan 8.210 nan 0.000 0.461 188 V N 6.997 126.888 119.914 -0.039 0.000 2.407 188 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 188 V C 0.197 176.116 176.094 -0.292 0.000 1.037 188 V CA -0.696 61.526 62.300 -0.131 0.000 0.900 188 V CB 1.232 32.968 31.823 -0.146 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.644 123.976 120.500 -0.280 0.000 2.338 189 R HA 0.558 4.898 4.340 -0.000 0.000 0.317 189 R C -1.214 174.732 176.300 -0.590 0.000 0.968 189 R CA -0.368 55.500 56.100 -0.386 0.000 0.849 189 R CB 1.353 31.512 30.300 -0.236 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.332 123.023 119.950 -0.433 0.000 2.410 190 F HA 0.382 4.909 4.527 -0.000 0.000 0.348 190 F C -0.028 175.439 175.800 -0.554 0.000 1.106 190 F CA 0.064 57.898 58.000 -0.276 0.000 1.163 190 F CB 0.530 39.521 39.000 -0.014 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.499 120.605 119.950 0.259 0.000 2.626 191 F HA 0.760 5.286 4.527 -0.000 0.000 0.311 191 F C 0.476 176.357 175.800 0.136 0.000 1.088 191 F CA -0.987 57.111 58.000 0.163 0.000 0.949 191 F CB 1.631 40.691 39.000 0.099 0.000 1.322 191 F HN 0.733 nan 8.300 nan 0.000 0.461 192 G N 0.671 109.660 108.800 0.314 0.000 2.627 192 G HA2 0.147 4.107 3.960 -0.000 0.000 0.214 192 G HA3 0.147 4.107 3.960 -0.000 0.000 0.214 192 G C -1.289 173.687 174.900 0.127 0.000 1.331 192 G CA -0.672 44.533 45.100 0.176 0.000 0.891 192 G HN 0.879 nan 8.290 nan 0.000 0.539 193 S N -0.397 115.346 115.700 0.071 0.000 2.789 193 S HA 0.543 5.013 4.470 -0.000 0.000 0.286 193 S C 0.066 174.656 174.600 -0.016 0.000 1.153 193 S CA -0.333 57.891 58.200 0.039 0.000 1.084 193 S CB 1.616 64.837 63.200 0.034 0.000 1.036 193 S HN 1.180 nan 8.310 nan 0.000 0.484 194 V N 3.763 123.645 119.914 -0.054 0.000 2.572 194 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 194 V C 0.453 176.431 176.094 -0.192 0.000 1.039 194 V CA -0.130 62.072 62.300 -0.163 0.000 1.055 194 V CB 0.825 32.465 31.823 -0.305 0.000 0.969 194 V HN 0.958 nan 8.190 nan 0.000 0.482 195 S N 2.500 118.070 115.700 -0.218 0.000 2.536 195 S HA 0.587 5.057 4.470 -0.000 0.000 0.271 195 S C -0.588 173.866 174.600 -0.243 0.000 1.134 195 S CA -1.034 57.040 58.200 -0.210 0.000 0.897 195 S CB 1.247 64.364 63.200 -0.139 0.000 1.094 195 S HN 0.872 nan 8.310 nan 0.000 0.473 196 N N -0.262 118.285 118.700 -0.254 0.000 2.610 196 N HA -0.143 4.597 4.740 -0.000 0.000 0.271 196 N C -1.254 174.051 175.510 -0.340 0.000 1.146 196 N CA 0.892 53.785 53.050 -0.262 0.000 0.711 196 N CB -1.240 37.130 38.487 -0.196 0.000 0.883 196 N HN 0.817 nan 8.380 nan 0.000 0.548 197 I N 0.095 120.399 120.570 -0.442 0.000 2.841 197 I HA 0.341 4.511 4.170 -0.000 0.000 0.298 197 I C -1.081 174.723 176.117 -0.522 0.000 1.304 197 I CA -0.355 60.616 61.300 -0.549 0.000 1.019 197 I CB 2.021 39.558 38.000 -0.771 0.000 1.282 197 I HN 0.229 nan 8.210 nan 0.000 0.432 198 Q N 4.423 123.930 119.800 -0.488 0.000 2.297 198 Q HA 0.510 4.850 4.340 -0.000 0.000 0.268 198 Q C -1.034 174.991 176.000 0.043 0.000 1.045 198 Q CA -1.174 54.425 55.803 -0.340 0.000 0.861 198 Q CB 1.889 30.176 28.738 -0.751 0.000 1.344 198 Q HN 0.504 nan 8.270 nan 0.000 0.452 199 K N -0.274 120.214 120.400 0.146 0.000 2.412 199 K HA 0.329 4.649 4.320 -0.000 0.000 0.281 199 K C 0.566 177.074 176.600 -0.155 0.000 1.027 199 K CA 0.468 56.814 56.287 0.099 0.000 0.989 199 K CB 0.249 32.816 32.500 0.111 0.000 0.935 199 K HN 0.826 nan 8.250 nan 0.000 0.475 200 G N 2.240 110.534 108.800 -0.845 0.000 2.179 200 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 200 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 200 G C -0.702 173.932 174.900 -0.444 0.000 0.977 200 G CA -0.030 44.320 45.100 -1.249 0.000 0.641 200 G HN 0.683 nan 8.290 nan 0.000 0.533 201 W N 0.904 121.999 121.300 -0.341 0.000 2.313 201 W HA 0.670 5.330 4.660 -0.000 0.000 0.328 201 W C 0.640 177.093 176.519 -0.110 0.000 1.197 201 W CA -0.712 56.536 57.345 -0.163 0.000 1.235 201 W CB 0.460 29.852 29.460 -0.113 0.000 1.158 201 W HN 0.209 nan 8.180 nan 0.000 0.578 202 N N 1.400 120.165 118.700 0.109 0.000 2.399 202 N HA 0.188 4.928 4.740 -0.000 0.000 0.250 202 N C -0.211 175.377 175.510 0.129 0.000 1.272 202 N CA -0.137 52.960 53.050 0.078 0.000 0.928 202 N CB 0.427 38.949 38.487 0.058 0.000 1.158 202 N HN 0.108 nan 8.380 nan 0.000 0.463 203 M N 1.513 121.167 119.600 0.090 0.000 2.180 203 M HA 0.079 4.559 4.480 -0.000 0.000 0.358 203 M C 1.394 177.779 176.300 0.141 0.000 1.233 203 M CA -0.050 55.307 55.300 0.096 0.000 1.114 203 M CB 0.979 33.624 32.600 0.075 0.000 1.594 203 M HN 0.791 nan 8.290 nan 0.000 0.467 204 S N 2.473 118.239 115.700 0.111 0.000 2.368 204 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 204 S C 1.162 175.840 174.600 0.131 0.000 1.030 204 S CA 0.864 59.132 58.200 0.113 0.000 0.999 204 S CB -0.597 62.638 63.200 0.059 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.449 110.322 108.800 0.122 0.000 2.580 205 G HA2 0.414 4.374 3.960 -0.000 0.000 0.225 205 G HA3 0.414 4.374 3.960 -0.000 0.000 0.225 205 G C -0.216 174.805 174.900 0.201 0.000 1.521 205 G CA -0.087 45.088 45.100 0.125 0.000 1.068 205 G HN 0.422 nan 8.290 nan 0.000 0.564 206 T N -0.029 114.627 114.554 0.171 0.000 2.932 206 T HA 0.157 4.507 4.350 -0.000 0.000 0.312 206 T C -0.691 174.210 174.700 0.335 0.000 1.071 206 T CA 0.194 62.419 62.100 0.208 0.000 1.128 206 T CB 0.729 69.670 68.868 0.122 0.000 0.984 206 T HN 0.307 nan 8.240 nan 0.000 0.549 207 W N 1.046 122.363 121.300 0.029 0.000 2.436 207 W HA 0.493 5.153 4.660 -0.000 0.000 0.347 207 W C -0.382 176.157 176.519 0.034 0.000 1.136 207 W CA -1.218 56.149 57.345 0.037 0.000 1.286 207 W CB 0.485 29.968 29.460 0.038 0.000 1.253 207 W HN 0.353 nan 8.180 nan 0.000 0.617 208 V N 3.298 123.333 119.914 0.202 0.000 2.572 208 V HA -0.057 4.063 4.120 -0.000 0.000 0.291 208 V C -0.069 176.141 176.094 0.194 0.000 1.039 208 V CA -0.354 62.029 62.300 0.138 0.000 1.055 208 V CB -0.198 31.677 31.823 0.087 0.000 0.969 208 V HN 0.353 nan 8.190 nan 0.000 0.482 209 D N 3.130 123.628 120.400 0.163 0.000 2.400 209 D HA 0.117 4.757 4.640 -0.000 0.000 0.238 209 D C 1.178 177.619 176.300 0.235 0.000 1.157 209 D CA -0.124 53.988 54.000 0.187 0.000 0.889 209 D CB 0.496 41.393 40.800 0.162 0.000 1.199 209 D HN 0.440 nan 8.370 nan 0.000 0.436 210 R N 1.737 122.353 120.500 0.192 0.000 2.119 210 R HA -0.145 4.195 4.340 -0.000 0.000 0.246 210 R C -0.844 175.555 176.300 0.166 0.000 1.146 210 R CA 1.447 57.645 56.100 0.164 0.000 0.962 210 R CB -0.757 29.616 30.300 0.121 0.000 0.863 210 R HN 0.424 nan 8.270 nan 0.000 0.442 211 P HA -0.084 nan 4.420 nan 0.000 0.226 211 P C 0.278 177.577 177.300 -0.001 0.000 1.153 211 P CA 1.181 64.331 63.100 0.083 0.000 0.777 211 P CB 0.084 31.828 31.700 0.074 0.000 0.794 212 F N -1.164 118.845 119.950 0.098 0.000 2.727 212 F HA 0.187 4.714 4.527 -0.000 0.000 0.302 212 F C 1.198 177.106 175.800 0.180 0.000 1.097 212 F CA -0.338 57.743 58.000 0.135 0.000 1.330 212 F CB 0.063 39.139 39.000 0.127 0.000 1.084 212 F HN -0.386 nan 8.300 nan 0.000 0.578 213 R N 2.577 123.235 120.500 0.265 0.000 2.401 213 R HA 0.144 4.484 4.340 -0.000 0.000 0.299 213 R C -2.297 174.108 176.300 0.175 0.000 1.064 213 R CA -1.491 54.721 56.100 0.187 0.000 1.000 213 R CB -0.064 30.323 30.300 0.146 0.000 0.973 213 R HN -0.059 nan 8.270 nan 0.000 0.438 214 P HA 0.094 nan 4.420 nan 0.000 0.276 214 P C -0.217 177.144 177.300 0.101 0.000 1.261 214 P CA -0.254 62.951 63.100 0.176 0.000 0.800 214 P CB 0.948 32.721 31.700 0.123 0.000 1.066 215 A N 0.627 123.508 122.820 0.102 0.000 1.929 215 A HA 0.279 4.599 4.320 -0.000 0.000 0.216 215 A C 1.204 178.818 177.584 0.050 0.000 1.176 215 A CA 1.705 53.783 52.037 0.069 0.000 0.628 215 A CB -0.930 18.108 19.000 0.065 0.000 0.816 215 A HN 0.747 nan 8.150 nan 0.000 0.444 216 A N -1.539 121.309 122.820 0.047 0.000 2.430 216 A HA 0.580 4.900 4.320 -0.000 0.000 0.300 216 A C -0.264 177.317 177.584 -0.005 0.000 1.124 216 A CA -0.221 51.830 52.037 0.023 0.000 0.766 216 A CB 0.808 19.824 19.000 0.026 0.000 1.328 216 A HN 0.916 nan 8.150 nan 0.000 0.424 217 V N 2.090 121.993 119.914 -0.019 0.000 2.434 217 V HA 0.153 4.273 4.120 -0.000 0.000 0.281 217 V C -0.519 175.540 176.094 -0.058 0.000 1.005 217 V CA 0.326 62.601 62.300 -0.041 0.000 1.089 217 V CB 0.160 31.969 31.823 -0.024 0.000 0.978 217 V HN 0.711 nan 8.190 nan 0.000 0.474 218 Q N 5.061 124.795 119.800 -0.111 0.000 2.303 218 Q HA 0.381 4.721 4.340 -0.000 0.000 0.257 218 Q C -0.161 175.790 176.000 -0.080 0.000 0.941 218 Q CA -0.096 55.631 55.803 -0.126 0.000 0.931 218 Q CB 1.619 30.188 28.738 -0.281 0.000 1.215 218 Q HN 0.774 nan 8.270 nan 0.000 0.437 219 S N 3.738 119.414 115.700 -0.040 0.000 2.411 219 S HA 0.368 4.838 4.470 -0.000 0.000 0.304 219 S C 0.184 174.799 174.600 0.025 0.000 1.098 219 S CA -0.487 57.733 58.200 0.034 0.000 1.068 219 S CB 0.043 63.184 63.200 -0.098 0.000 1.032 219 S HN 0.361 nan 8.310 nan 0.000 0.511 220 L N 3.860 125.146 121.223 0.104 0.000 2.265 220 L HA 0.433 4.772 4.340 -0.000 0.000 0.289 220 L C -0.257 176.685 176.870 0.121 0.000 1.033 220 L CA -0.874 54.036 54.840 0.118 0.000 0.814 220 L CB 1.089 43.237 42.059 0.148 0.000 1.203 220 L HN 0.296 nan 8.230 nan 0.000 0.423 221 V N 2.670 122.567 119.914 -0.027 0.000 2.555 221 V HA 0.548 4.668 4.120 -0.000 0.000 0.286 221 V C 0.834 176.639 176.094 -0.481 0.000 1.044 221 V CA -0.159 61.995 62.300 -0.244 0.000 1.026 221 V CB 0.975 32.678 31.823 -0.201 0.000 0.981 221 V HN 0.902 nan 8.190 nan 0.000 0.480 222 G N 2.374 110.428 108.800 -1.243 0.000 3.108 222 G HA2 0.632 4.592 3.960 -0.000 0.000 0.268 222 G HA3 0.632 4.592 3.960 -0.000 0.000 0.268 222 G C -1.356 172.857 174.900 -1.146 0.000 1.361 222 G CA -0.430 43.587 45.100 -1.804 0.000 1.047 222 G HN 0.755 nan 8.290 nan 0.000 0.540 223 H N -0.937 117.657 119.070 -0.792 0.000 2.996 223 H HA 0.382 4.938 4.556 -0.000 0.000 0.368 223 H C -1.451 173.811 175.328 -0.111 0.000 1.185 223 H CA -0.577 55.286 56.048 -0.308 0.000 1.160 223 H CB 1.949 31.618 29.762 -0.156 0.000 1.820 223 H HN 0.233 nan 8.280 nan 0.000 0.547 224 F N 2.308 121.991 119.950 -0.446 0.000 2.404 224 F HA 0.372 4.899 4.527 -0.000 0.000 0.358 224 F C 1.044 176.673 175.800 -0.285 0.000 1.120 224 F CA -0.374 57.483 58.000 -0.238 0.000 1.144 224 F CB 0.878 39.784 39.000 -0.156 0.000 1.133 224 F HN 0.517 nan 8.300 nan 0.000 0.495 225 A N 2.895 125.791 122.820 0.126 0.000 2.566 225 A HA 0.387 4.707 4.320 -0.000 0.000 0.245 225 A C 1.342 179.005 177.584 0.133 0.000 1.056 225 A CA 0.569 52.704 52.037 0.164 0.000 0.757 225 A CB -0.783 18.309 19.000 0.153 0.000 0.979 225 A HN 1.600 nan 8.150 nan 0.000 0.508 226 G N 2.190 111.083 108.800 0.155 0.000 2.153 226 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 226 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 226 G C 0.269 175.231 174.900 0.103 0.000 0.994 226 G CA 0.823 45.993 45.100 0.117 0.000 0.698 226 G HN 0.997 nan 8.290 nan 0.000 0.521 227 R N -0.938 119.635 120.500 0.123 0.000 2.905 227 R HA 0.542 4.882 4.340 -0.000 0.000 0.260 227 R C -0.192 176.215 176.300 0.178 0.000 1.086 227 R CA -0.287 55.867 56.100 0.089 0.000 0.978 227 R CB 0.734 31.048 30.300 0.024 0.000 1.215 227 R HN 0.149 nan 8.270 nan 0.000 0.480 228 D N -1.186 119.304 120.400 0.151 0.000 2.424 228 D HA 0.004 4.644 4.640 -0.000 0.000 0.220 228 D C -0.171 176.245 176.300 0.194 0.000 1.150 228 D CA -0.207 53.916 54.000 0.205 0.000 0.831 228 D CB 0.349 41.222 40.800 0.122 0.000 0.981 228 D HN 0.452 nan 8.370 nan 0.000 0.500 229 T N -1.625 113.023 114.554 0.156 0.000 2.867 229 T HA 0.662 5.012 4.350 -0.000 0.000 0.282 229 T C 0.235 175.127 174.700 0.320 0.000 1.000 229 T CA -0.673 61.545 62.100 0.197 0.000 1.042 229 T CB 1.910 70.841 68.868 0.105 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.543 117.447 115.700 0.340 0.000 2.745 230 S HA 0.943 5.413 4.470 -0.000 0.000 0.306 230 S C -0.881 173.877 174.600 0.262 0.000 1.137 230 S CA -1.043 57.286 58.200 0.215 0.000 0.900 230 S CB 1.304 64.569 63.200 0.108 0.000 1.176 230 S HN 1.145 nan 8.310 nan 0.000 0.520 231 F N -1.805 118.006 119.950 -0.231 0.000 2.711 231 F HA 0.779 5.306 4.527 -0.000 0.000 0.313 231 F C -1.010 174.595 175.800 -0.325 0.000 1.141 231 F CA -0.930 56.865 58.000 -0.342 0.000 0.941 231 F CB 1.395 40.026 39.000 -0.615 0.000 1.349 231 F HN 1.023 nan 8.300 nan 0.000 0.464 232 H N 1.488 120.346 119.070 -0.354 0.000 2.954 232 H HA 0.648 5.204 4.556 -0.000 0.000 0.361 232 H C -1.948 173.323 175.328 -0.095 0.000 1.122 232 H CA -0.915 54.960 56.048 -0.289 0.000 1.217 232 H CB 2.097 31.737 29.762 -0.204 0.000 1.776 232 H HN 1.066 nan 8.280 nan 0.000 0.533 233 I N 0.433 121.020 120.570 0.029 0.000 2.562 233 I HA 0.490 4.660 4.170 -0.000 0.000 0.301 233 I C -1.187 175.025 176.117 0.158 0.000 1.003 233 I CA -0.839 60.525 61.300 0.106 0.000 1.127 233 I CB 2.087 40.265 38.000 0.298 0.000 1.304 233 I HN 0.330 nan 8.210 nan 0.000 0.446 234 D N 6.192 126.695 120.400 0.170 0.000 2.427 234 D HA 0.459 5.099 4.640 -0.000 0.000 0.226 234 D C -0.437 175.886 176.300 0.038 0.000 1.076 234 D CA 0.008 54.088 54.000 0.134 0.000 0.849 234 D CB 1.416 42.349 40.800 0.221 0.000 1.052 234 D HN 0.462 nan 8.370 nan 0.000 0.515 235 I N 3.257 123.799 120.570 -0.047 0.000 2.256 235 I HA 0.108 4.278 4.170 -0.000 0.000 0.294 235 I C 0.401 176.447 176.117 -0.119 0.000 1.127 235 I CA -0.595 60.635 61.300 -0.117 0.000 1.247 235 I CB -0.047 37.839 38.000 -0.191 0.000 1.460 235 I HN 0.175 nan 8.210 nan 0.000 0.511 236 N N 7.800 126.439 118.700 -0.102 0.000 2.415 236 N HA 0.079 4.819 4.740 -0.000 0.000 0.248 236 N C -1.647 173.829 175.510 -0.057 0.000 1.271 236 N CA -1.068 51.938 53.050 -0.074 0.000 0.913 236 N CB 0.513 38.952 38.487 -0.080 0.000 1.129 236 N HN 0.230 nan 8.380 nan 0.000 0.444 237 P HA -0.097 nan 4.420 nan 0.000 0.222 237 P C 0.780 178.111 177.300 0.053 0.000 1.147 237 P CA 1.027 64.141 63.100 0.023 0.000 0.790 237 P CB 0.085 31.805 31.700 0.034 0.000 0.780 238 N N -0.968 117.763 118.700 0.052 0.000 2.461 238 N HA 0.008 4.748 4.740 -0.000 0.000 0.188 238 N C 1.339 176.969 175.510 0.200 0.000 1.134 238 N CA 1.108 54.243 53.050 0.143 0.000 0.878 238 N CB -0.696 37.908 38.487 0.194 0.000 0.972 238 N HN 0.213 nan 8.380 nan 0.000 0.456 239 G N 0.014 108.834 108.800 0.032 0.000 2.232 239 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.226 239 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.226 239 G C 0.037 174.688 174.900 -0.415 0.000 0.996 239 G CA 0.241 45.352 45.100 0.019 0.000 0.626 239 G HN 0.789 nan 8.290 nan 0.000 0.509 240 S N 0.351 115.477 115.700 -0.956 0.000 2.562 240 S HA 0.626 5.096 4.470 -0.000 0.000 0.281 240 S C 0.140 174.386 174.600 -0.589 0.000 1.333 240 S CA -0.185 57.185 58.200 -1.382 0.000 1.052 240 S CB 1.400 63.854 63.200 -1.243 0.000 0.884 240 S HN 0.659 nan 8.310 nan 0.000 0.506 241 I N 2.569 122.864 120.570 -0.459 0.000 2.362 241 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 241 I C -0.173 175.908 176.117 -0.060 0.000 0.994 241 I CA -0.394 60.811 61.300 -0.158 0.000 1.158 241 I CB 1.801 39.764 38.000 -0.062 0.000 1.315 241 I HN 0.608 nan 8.210 nan 0.000 0.451 242 T N 5.071 119.643 114.554 0.029 0.000 2.770 242 T HA 0.171 4.521 4.350 -0.000 0.000 0.283 242 T C -0.559 174.192 174.700 0.086 0.000 0.988 242 T CA -0.431 61.703 62.100 0.056 0.000 0.957 242 T CB 0.952 69.887 68.868 0.112 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.750 124.955 121.300 -0.159 0.000 2.216 243 W HA 0.225 4.885 4.660 -0.000 0.000 0.326 243 W C -1.318 174.968 176.519 -0.388 0.000 1.319 243 W CA -0.758 56.496 57.345 -0.151 0.000 1.213 243 W CB 0.481 29.874 29.460 -0.111 0.000 1.171 243 W HN 0.870 nan 8.180 nan 0.000 0.557 244 W N 4.793 125.602 121.300 -0.817 0.000 1.832 244 W HA 0.283 4.943 4.660 -0.000 0.000 0.297 244 W C 0.693 176.771 176.519 -0.734 0.000 0.891 244 W CA -0.344 56.587 57.345 -0.691 0.000 2.000 244 W CB 0.331 29.324 29.460 -0.778 0.000 1.081 244 W HN 0.423 nan 8.180 nan 0.000 0.499 245 G N 0.500 108.676 108.800 -1.040 0.000 2.736 245 G HA2 0.654 4.614 3.960 -0.000 0.000 0.229 245 G HA3 0.654 4.614 3.960 -0.000 0.000 0.229 245 G C -0.264 174.746 174.900 0.183 0.000 1.380 245 G CA -0.394 44.467 45.100 -0.399 0.000 1.040 245 G HN 0.072 nan 8.290 nan 0.000 0.568 246 A N -0.488 122.565 122.820 0.388 0.000 2.351 246 A HA 0.491 4.811 4.320 -0.000 0.000 0.257 246 A C 0.161 177.969 177.584 0.375 0.000 1.087 246 A CA -0.509 51.713 52.037 0.308 0.000 0.798 246 A CB 0.054 19.157 19.000 0.172 0.000 1.033 246 A HN 0.503 nan 8.150 nan 0.000 0.488 247 N N 0.968 119.766 118.700 0.163 0.000 2.483 247 N HA 0.243 4.982 4.740 -0.000 0.000 0.264 247 N C -0.486 174.974 175.510 -0.083 0.000 1.197 247 N CA 0.154 53.213 53.050 0.016 0.000 0.927 247 N CB 0.446 38.904 38.487 -0.050 0.000 1.065 247 N HN 0.397 nan 8.380 nan 0.000 0.461 248 I N 1.691 122.133 120.570 -0.212 0.000 2.359 248 I HA 0.180 4.350 4.170 -0.000 0.000 0.294 248 I C 0.640 176.615 176.117 -0.237 0.000 0.987 248 I CA -0.895 60.255 61.300 -0.250 0.000 1.225 248 I CB 0.985 38.775 38.000 -0.351 0.000 1.366 248 I HN 0.527 nan 8.210 nan 0.000 0.466 249 D N 5.492 125.779 120.400 -0.188 0.000 2.478 249 D HA 0.201 4.841 4.640 -0.000 0.000 0.274 249 D C 1.162 177.370 176.300 -0.154 0.000 1.234 249 D CA -0.614 53.290 54.000 -0.161 0.000 1.069 249 D CB 0.714 41.438 40.800 -0.127 0.000 1.113 249 D HN 0.562 nan 8.370 nan 0.000 0.571 250 K N -1.070 119.254 120.400 -0.126 0.000 2.113 250 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 250 K C 0.204 176.744 176.600 -0.101 0.000 1.047 250 K CA 1.037 57.258 56.287 -0.109 0.000 0.928 250 K CB -1.154 31.294 32.500 -0.087 0.000 0.716 250 K HN 0.384 nan 8.250 nan 0.000 0.446 251 T N 4.350 118.845 114.554 -0.098 0.000 2.867 251 T HA 0.146 4.496 4.350 -0.000 0.000 0.297 251 T C -2.451 172.191 174.700 -0.098 0.000 0.989 251 T CA -1.153 60.895 62.100 -0.086 0.000 1.159 251 T CB 0.945 69.764 68.868 -0.081 0.000 0.928 251 T HN 0.202 nan 8.240 nan 0.000 0.538 252 P HA 0.507 nan 4.420 nan 0.000 0.292 252 P C -0.770 176.505 177.300 -0.042 0.000 1.287 252 P CA -0.617 62.443 63.100 -0.068 0.000 0.800 252 P CB 0.514 32.186 31.700 -0.047 0.000 0.945 253 I N 1.863 122.415 120.570 -0.030 0.000 2.378 253 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 253 I C 0.559 176.752 176.117 0.127 0.000 0.992 253 I CA -1.066 60.251 61.300 0.028 0.000 1.154 253 I CB 1.662 39.630 38.000 -0.053 0.000 1.315 253 I HN 0.282 nan 8.210 nan 0.000 0.448 254 A N 4.188 127.084 122.820 0.126 0.000 2.546 254 A HA 0.420 4.740 4.320 -0.000 0.000 0.243 254 A C 0.419 178.105 177.584 0.170 0.000 1.063 254 A CA 0.069 52.189 52.037 0.138 0.000 0.757 254 A CB -0.334 18.742 19.000 0.126 0.000 0.991 254 A HN 0.753 nan 8.150 nan 0.000 0.503 255 T N 1.916 116.547 114.554 0.127 0.000 2.770 255 T HA 0.744 5.094 4.350 -0.000 0.000 0.283 255 T C -0.292 174.508 174.700 0.168 0.000 0.988 255 T CA -0.946 61.205 62.100 0.085 0.000 0.957 255 T CB 1.074 69.889 68.868 -0.088 0.000 0.930 255 T HN 0.671 nan 8.240 nan 0.000 0.443 256 R N 1.577 122.162 120.500 0.142 0.000 2.837 256 R HA 0.926 5.266 4.340 -0.000 0.000 0.271 256 R C -0.037 176.315 176.300 0.086 0.000 0.993 256 R CA -0.758 55.405 56.100 0.104 0.000 0.931 256 R CB 2.101 32.465 30.300 0.107 0.000 1.206 256 R HN 1.201 nan 8.270 nan 0.000 0.474 257 G N 0.923 109.787 108.800 0.106 0.000 2.347 257 G HA2 0.023 3.983 3.960 -0.000 0.000 0.321 257 G HA3 0.023 3.983 3.960 -0.000 0.000 0.321 257 G C -1.873 173.148 174.900 0.202 0.000 1.412 257 G CA -1.014 44.169 45.100 0.138 0.000 0.990 257 G HN 0.407 nan 8.290 nan 0.000 0.637 258 N N -0.735 118.027 118.700 0.103 0.000 2.296 258 N HA 0.730 5.470 4.740 -0.000 0.000 0.294 258 N C -0.047 175.489 175.510 0.042 0.000 1.033 258 N CA 0.341 53.406 53.050 0.024 0.000 0.839 258 N CB 2.240 40.717 38.487 -0.017 0.000 1.395 258 N HN 1.058 nan 8.380 nan 0.000 0.479 259 G N -0.057 108.749 108.800 0.009 0.000 2.683 259 G HA2 0.491 4.451 3.960 -0.000 0.000 0.299 259 G HA3 0.491 4.451 3.960 -0.000 0.000 0.299 259 G C -0.908 174.007 174.900 0.024 0.000 1.432 259 G CA -0.595 44.524 45.100 0.033 0.000 0.978 259 G HN 0.455 nan 8.290 nan 0.000 0.513 260 S N 0.885 116.581 115.700 -0.008 0.000 2.525 260 S HA 0.868 5.338 4.470 -0.000 0.000 0.290 260 S C -0.646 173.934 174.600 -0.033 0.000 1.152 260 S CA -0.798 57.365 58.200 -0.062 0.000 1.072 260 S CB 1.346 64.456 63.200 -0.149 0.000 1.027 260 S HN 1.322 nan 8.310 nan 0.000 0.500 261 Y N -0.901 119.273 120.300 -0.209 0.000 2.638 261 Y HA 0.816 5.366 4.550 -0.000 0.000 0.335 261 Y C -2.063 173.722 175.900 -0.192 0.000 1.155 261 Y CA -1.981 55.986 58.100 -0.222 0.000 1.046 261 Y CB 0.641 39.053 38.460 -0.081 0.000 1.303 261 Y HN 0.480 nan 8.280 nan 0.000 0.460 262 F N 2.376 122.373 119.950 0.079 0.000 2.422 262 F HA 0.540 5.067 4.527 -0.000 0.000 0.333 262 F C 0.905 176.769 175.800 0.106 0.000 1.095 262 F CA -1.110 56.885 58.000 -0.009 0.000 1.038 262 F CB 1.440 40.445 39.000 0.009 0.000 1.156 262 F HN 0.589 nan 8.300 nan 0.000 0.483 263 I N 0.766 121.466 120.570 0.218 0.000 2.296 263 I HA -0.073 4.097 4.170 -0.000 0.000 0.242 263 I C 1.101 177.294 176.117 0.127 0.000 1.087 263 I CA 0.640 62.051 61.300 0.184 0.000 1.393 263 I CB -0.103 37.947 38.000 0.084 0.000 1.093 263 I HN 0.480 nan 8.210 nan 0.000 0.421 264 K N 0.000 120.437 120.400 0.061 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.292 56.287 0.009 0.000 0.838 264 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543