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 2qmb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKNNV KGIFTKIAGH AEEYGAETLE RMFITYPPTK TYFPHFDLSH DATA SEQUENCE GSAQIKGHGK KVVAALIEAA NHIDDIAGTL SKLSDLHAHK LRVDPVNFKL DATA SEQUENCE LGQCFLVVVA IHHPAALTPE VHASLDKFLC AVGTVLTAKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.307 62.300 0.011 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 L N 3.040 124.281 121.223 0.030 0.000 2.295 2 L HA 0.610 4.950 4.340 -0.000 0.000 0.288 2 L C 0.694 177.585 176.870 0.035 0.000 1.079 2 L CA 1.226 56.094 54.840 0.046 0.000 0.830 2 L CB 0.179 42.278 42.059 0.066 0.000 1.200 2 L HN 0.875 nan 8.230 nan 0.000 0.438 3 S N 3.486 119.205 115.700 0.031 0.000 2.640 3 S HA 0.434 4.904 4.470 -0.000 0.000 0.262 3 S C 1.380 175.993 174.600 0.021 0.000 1.232 3 S CA -0.007 58.207 58.200 0.023 0.000 0.988 3 S CB 0.723 63.935 63.200 0.020 0.000 1.034 3 S HN 0.678 nan 8.310 nan 0.000 0.569 4 A N 0.070 122.900 122.820 0.016 0.000 2.066 4 A HA 0.340 4.660 4.320 -0.000 0.000 0.218 4 A C 2.207 179.798 177.584 0.012 0.000 1.157 4 A CA 1.303 53.347 52.037 0.012 0.000 0.670 4 A CB -1.408 17.597 19.000 0.009 0.000 0.804 4 A HN 1.226 nan 8.150 nan 0.000 0.453 5 A N -0.444 122.385 122.820 0.015 0.000 2.030 5 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 5 A C 1.675 179.271 177.584 0.021 0.000 1.164 5 A CA 1.173 53.219 52.037 0.016 0.000 0.697 5 A CB -0.223 18.786 19.000 0.015 0.000 0.827 5 A HN 0.393 nan 8.150 nan 0.000 0.457 6 D N 0.590 121.006 120.400 0.028 0.000 2.084 6 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 6 D C 1.765 178.079 176.300 0.024 0.000 0.990 6 D CA 1.447 55.469 54.000 0.038 0.000 0.826 6 D CB -0.200 40.632 40.800 0.053 0.000 0.971 6 D HN 0.451 nan 8.370 nan 0.000 0.453 7 K N 0.464 120.874 120.400 0.017 0.000 2.148 7 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 7 K C 1.860 178.451 176.600 -0.014 0.000 1.050 7 K CA 0.749 57.034 56.287 -0.003 0.000 0.942 7 K CB -0.020 32.481 32.500 0.001 0.000 0.724 7 K HN 0.035 nan 8.250 nan 0.000 0.446 8 N N 1.080 119.780 118.700 -0.001 0.000 2.043 8 N HA -0.153 4.587 4.740 -0.000 0.000 0.193 8 N C 1.258 176.772 175.510 0.007 0.000 1.037 8 N CA 1.606 54.656 53.050 0.000 0.000 0.851 8 N CB -0.376 38.115 38.487 0.007 0.000 1.027 8 N HN 0.244 nan 8.380 nan 0.000 0.422 9 N N -0.174 118.535 118.700 0.016 0.000 2.060 9 N HA -0.174 4.566 4.740 -0.000 0.000 0.195 9 N C 1.494 177.024 175.510 0.033 0.000 1.028 9 N CA 1.240 54.307 53.050 0.028 0.000 0.861 9 N CB -0.135 38.375 38.487 0.039 0.000 1.029 9 N HN -0.009 nan 8.380 nan 0.000 0.428 10 V N 1.662 121.578 119.914 0.003 0.000 2.244 10 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 10 V C 2.267 178.389 176.094 0.046 0.000 1.042 10 V CA 1.436 63.725 62.300 -0.019 0.000 1.006 10 V CB -0.419 31.265 31.823 -0.231 0.000 0.641 10 V HN 0.240 nan 8.190 nan 0.000 0.446 11 K N 0.290 120.674 120.400 -0.026 0.000 2.144 11 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 11 K C 2.108 178.742 176.600 0.057 0.000 1.047 11 K CA 1.816 58.102 56.287 -0.002 0.000 0.927 11 K CB -0.921 31.563 32.500 -0.027 0.000 0.716 11 K HN 0.592 nan 8.250 nan 0.000 0.454 12 G N 0.942 109.769 108.800 0.044 0.000 2.394 12 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 12 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 12 G C 1.591 176.509 174.900 0.031 0.000 1.165 12 G CA 0.435 45.554 45.100 0.033 0.000 0.784 12 G HN 0.328 nan 8.290 nan 0.000 0.535 13 I N -1.107 119.489 120.570 0.042 0.000 2.500 13 I HA 0.103 4.273 4.170 -0.000 0.000 0.252 13 I C 2.289 178.354 176.117 -0.087 0.000 1.142 13 I CA 0.615 61.891 61.300 -0.040 0.000 1.451 13 I CB 0.037 38.007 38.000 -0.050 0.000 1.093 13 I HN 0.151 nan 8.210 nan 0.000 0.430 14 F N 0.745 120.662 119.950 -0.055 0.000 2.216 14 F HA -0.224 4.302 4.527 -0.000 0.000 0.300 14 F C 2.522 178.303 175.800 -0.032 0.000 1.085 14 F CA 1.800 59.780 58.000 -0.032 0.000 1.326 14 F CB -0.675 38.289 39.000 -0.061 0.000 1.027 14 F HN 0.008 nan 8.300 nan 0.000 0.497 15 T N -0.475 114.137 114.554 0.096 0.000 2.746 15 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 15 T C 1.863 176.561 174.700 -0.002 0.000 1.039 15 T CA 1.297 63.422 62.100 0.041 0.000 1.142 15 T CB -0.193 68.690 68.868 0.026 0.000 0.866 15 T HN 0.151 nan 8.240 nan 0.000 0.444 16 K N -0.047 120.328 120.400 -0.041 0.000 2.439 16 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 16 K C 1.732 178.235 176.600 -0.161 0.000 1.041 16 K CA 0.579 56.815 56.287 -0.085 0.000 0.970 16 K CB 0.033 32.461 32.500 -0.120 0.000 0.773 16 K HN 0.375 nan 8.250 nan 0.000 0.479 17 I N -0.775 119.705 120.570 -0.150 0.000 2.962 17 I HA -0.047 4.123 4.170 -0.000 0.000 0.246 17 I C 1.888 178.006 176.117 0.002 0.000 1.091 17 I CA 0.582 61.858 61.300 -0.041 0.000 1.469 17 I CB -0.290 37.673 38.000 -0.061 0.000 1.324 17 I HN 0.075 nan 8.210 nan 0.000 0.461 18 A N 1.485 124.310 122.820 0.008 0.000 1.386 18 A HA -0.433 3.887 4.320 -0.000 0.000 0.382 18 A C 2.138 179.656 177.584 -0.110 0.000 5.504 18 A CA 2.890 54.924 52.037 -0.005 0.000 1.054 18 A CB -2.358 16.634 19.000 -0.013 0.000 1.038 18 A HN 0.521 nan 8.150 nan 0.000 0.602 19 G N -1.894 106.765 108.800 -0.235 0.000 2.514 19 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 19 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 19 G C 0.988 175.576 174.900 -0.520 0.000 1.198 19 G CA 1.197 46.043 45.100 -0.423 0.000 0.780 19 G HN 0.921 nan 8.290 nan 0.000 0.565 20 H N 1.144 120.029 119.070 -0.308 0.000 2.682 20 H HA 0.369 4.925 4.556 -0.000 0.000 0.293 20 H C 2.229 177.213 175.328 -0.573 0.000 1.080 20 H CA 0.321 55.995 56.048 -0.624 0.000 1.189 20 H CB -0.494 28.482 29.762 -1.311 0.000 1.311 20 H HN 0.396 nan 8.280 nan 0.000 0.599 21 A N 1.095 123.810 122.820 -0.175 0.000 1.898 21 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 21 A C 2.174 179.760 177.584 0.004 0.000 1.181 21 A CA 1.218 53.243 52.037 -0.021 0.000 0.620 21 A CB 0.009 19.038 19.000 0.048 0.000 0.819 21 A HN 0.348 nan 8.150 nan 0.000 0.442 22 E N 0.829 121.012 120.200 -0.028 0.000 2.153 22 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 22 E C 1.723 178.328 176.600 0.010 0.000 0.988 22 E CA 1.645 58.047 56.400 0.004 0.000 0.811 22 E CB -0.295 29.405 29.700 -0.000 0.000 0.746 22 E HN 0.856 nan 8.360 nan 0.000 0.466 23 E N -0.164 119.996 120.200 -0.067 0.000 2.060 23 E HA -0.096 4.254 4.350 -0.000 0.000 0.189 23 E C 1.570 178.244 176.600 0.124 0.000 0.974 23 E CA 0.676 57.066 56.400 -0.018 0.000 0.808 23 E CB -0.328 29.312 29.700 -0.100 0.000 0.768 23 E HN 0.216 nan 8.360 nan 0.000 0.453 24 Y N 1.471 121.774 120.300 0.005 0.000 2.256 24 Y HA -0.073 4.478 4.550 0.000 0.000 0.288 24 Y C 2.570 178.529 175.900 0.098 0.000 1.155 24 Y CA 1.019 59.133 58.100 0.023 0.000 1.203 24 Y CB -1.301 37.183 38.460 0.039 0.000 0.980 24 Y HN 0.144 nan 8.280 nan 0.000 0.530 25 G N -0.920 108.034 108.800 0.256 0.000 2.422 25 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.218 25 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.218 25 G C 1.832 176.819 174.900 0.145 0.000 1.140 25 G CA 0.933 46.150 45.100 0.196 0.000 0.775 25 G HN 0.469 nan 8.290 nan 0.000 0.545 26 A N 0.278 123.179 122.820 0.135 0.000 1.956 26 A HA 0.258 4.578 4.320 -0.000 0.000 0.212 26 A C 2.015 179.656 177.584 0.094 0.000 1.188 26 A CA 1.401 53.505 52.037 0.113 0.000 0.675 26 A CB -0.192 18.878 19.000 0.116 0.000 0.845 26 A HN 0.382 nan 8.150 nan 0.000 0.455 27 E N -0.171 120.098 120.200 0.115 0.000 2.153 27 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 27 E C 1.774 178.398 176.600 0.040 0.000 0.988 27 E CA 1.560 58.009 56.400 0.082 0.000 0.811 27 E CB -0.146 29.629 29.700 0.124 0.000 0.746 27 E HN 0.491 nan 8.360 nan 0.000 0.466 28 T N 1.161 115.760 114.554 0.075 0.000 2.635 28 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 28 T C 1.680 176.345 174.700 -0.059 0.000 1.040 28 T CA 1.328 63.464 62.100 0.059 0.000 1.156 28 T CB -0.246 68.734 68.868 0.186 0.000 0.863 28 T HN 0.083 nan 8.240 nan 0.000 0.430 29 L N 0.879 122.032 121.223 -0.116 0.000 2.027 29 L HA 0.026 4.366 4.340 -0.000 0.000 0.206 29 L C 2.475 179.011 176.870 -0.558 0.000 1.074 29 L CA 1.711 56.320 54.840 -0.384 0.000 0.745 29 L CB -0.752 41.174 42.059 -0.223 0.000 0.898 29 L HN 0.283 nan 8.230 nan 0.000 0.433 30 E N -1.080 119.007 120.200 -0.189 0.000 2.171 30 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 30 E C 2.264 178.827 176.600 -0.062 0.000 0.997 30 E CA 1.258 57.640 56.400 -0.030 0.000 0.810 30 E CB 0.027 29.746 29.700 0.032 0.000 0.738 30 E HN 0.407 nan 8.360 nan 0.000 0.467 31 R N -0.427 120.008 120.500 -0.107 0.000 2.140 31 R HA 0.080 4.420 4.340 -0.000 0.000 0.213 31 R C 2.350 178.594 176.300 -0.093 0.000 1.059 31 R CA 0.691 56.742 56.100 -0.082 0.000 1.000 31 R CB -0.125 30.133 30.300 -0.070 0.000 0.910 31 R HN 0.209 nan 8.270 nan 0.000 0.455 32 M N 0.081 119.598 119.600 -0.139 0.000 2.229 32 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 32 M C 0.845 177.164 176.300 0.032 0.000 1.063 32 M CA 1.703 56.981 55.300 -0.036 0.000 1.114 32 M CB 0.130 32.632 32.600 -0.163 0.000 1.387 32 M HN 0.007 nan 8.290 nan 0.000 0.420 33 F N 0.314 120.282 119.950 0.030 0.000 2.335 33 F HA 0.083 4.610 4.527 -0.000 0.000 0.296 33 F C 1.965 177.768 175.800 0.004 0.000 1.091 33 F CA 0.694 58.707 58.000 0.022 0.000 1.399 33 F CB -0.704 38.289 39.000 -0.011 0.000 1.067 33 F HN 0.107 nan 8.300 nan 0.000 0.520 34 I N -0.846 119.811 120.570 0.144 0.000 2.233 34 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 34 I C 2.181 178.272 176.117 -0.043 0.000 1.093 34 I CA 1.486 62.814 61.300 0.045 0.000 1.380 34 I CB -0.914 37.093 38.000 0.012 0.000 1.067 34 I HN 0.024 nan 8.210 nan 0.000 0.413 35 T N -0.366 114.095 114.554 -0.153 0.000 2.812 35 T HA -0.116 4.234 4.350 -0.000 0.000 0.264 35 T C 0.228 174.670 174.700 -0.431 0.000 1.042 35 T CA 1.296 63.147 62.100 -0.416 0.000 1.140 35 T CB -0.237 68.196 68.868 -0.725 0.000 0.870 35 T HN 0.216 nan 8.240 nan 0.000 0.445 36 Y N 0.639 120.975 120.300 0.060 0.000 2.915 36 Y HA 0.335 4.885 4.550 0.001 0.000 0.350 36 Y C -2.095 173.877 175.900 0.120 0.000 1.061 36 Y CA -2.704 55.441 58.100 0.074 0.000 1.179 36 Y CB 0.948 39.442 38.460 0.056 0.000 1.180 36 Y HN 0.127 nan 8.280 nan 0.000 0.605 37 P HA -0.116 nan 4.420 nan 0.000 0.219 37 P C -1.451 175.960 177.300 0.186 0.000 1.146 37 P CA 1.131 64.338 63.100 0.177 0.000 0.808 37 P CB -0.563 31.201 31.700 0.106 0.000 0.779 38 P HA -0.117 nan 4.420 nan 0.000 0.225 38 P C 1.275 178.732 177.300 0.261 0.000 1.148 38 P CA 1.586 64.795 63.100 0.182 0.000 0.779 38 P CB -0.934 30.867 31.700 0.169 0.000 0.780 39 T N -3.500 111.244 114.554 0.316 0.000 3.051 39 T HA -0.038 4.312 4.350 -0.000 0.000 0.269 39 T C 1.474 176.483 174.700 0.514 0.000 1.127 39 T CA 0.832 63.178 62.100 0.409 0.000 1.107 39 T CB -0.545 68.532 68.868 0.349 0.000 0.898 39 T HN 0.174 nan 8.240 nan 0.000 0.517 40 K N 0.628 121.221 120.400 0.321 0.000 2.296 40 K HA 0.078 4.398 4.320 -0.000 0.000 0.200 40 K C 2.339 179.044 176.600 0.175 0.000 1.048 40 K CA 0.813 57.157 56.287 0.095 0.000 0.966 40 K CB -0.238 32.219 32.500 -0.070 0.000 0.754 40 K HN 0.189 nan 8.250 nan 0.000 0.466 41 T N 0.149 114.814 114.554 0.185 0.000 2.946 41 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 41 T C 0.676 175.374 174.700 -0.003 0.000 1.104 41 T CA 1.169 63.296 62.100 0.044 0.000 1.114 41 T CB -0.140 68.703 68.868 -0.042 0.000 0.867 41 T HN 0.264 nan 8.240 nan 0.000 0.513 42 Y N -1.247 119.081 120.300 0.046 0.000 2.458 42 Y HA 0.349 4.899 4.550 -0.000 0.000 0.256 42 Y C 0.149 175.815 175.900 -0.390 0.000 1.159 42 Y CA -0.356 57.654 58.100 -0.150 0.000 1.261 42 Y CB 0.543 38.875 38.460 -0.214 0.000 1.119 42 Y HN 0.114 nan 8.280 nan 0.000 0.524 43 F N 0.124 120.048 119.950 -0.044 0.000 2.564 43 F HA 0.344 4.870 4.527 -0.000 0.000 0.329 43 F C -2.249 173.464 175.800 -0.143 0.000 1.458 43 F CA -2.046 55.768 58.000 -0.311 0.000 1.117 43 F CB 0.976 39.617 39.000 -0.598 0.000 1.383 43 F HN -0.084 nan 8.300 nan 0.000 0.571 44 P HA -0.029 nan 4.420 nan 0.000 0.224 44 P C 0.979 178.398 177.300 0.199 0.000 1.159 44 P CA 0.975 64.150 63.100 0.126 0.000 0.824 44 P CB -0.182 31.569 31.700 0.085 0.000 0.833 45 H N -3.168 115.970 119.070 0.114 0.000 2.556 45 H HA 0.195 4.751 4.556 -0.000 0.000 0.273 45 H C -0.107 175.453 175.328 0.387 0.000 1.030 45 H CA -0.504 55.661 56.048 0.194 0.000 1.156 45 H CB -0.859 29.006 29.762 0.172 0.000 1.326 45 H HN -0.073 nan 8.280 nan 0.000 0.609 46 F N 1.468 121.304 119.950 -0.190 0.000 2.397 46 F HA 0.145 4.672 4.527 0.001 0.000 0.331 46 F C 0.484 176.227 175.800 -0.094 0.000 1.090 46 F CA -1.941 55.953 58.000 -0.177 0.000 1.065 46 F CB 1.097 39.992 39.000 -0.175 0.000 1.184 46 F HN 0.148 nan 8.300 nan 0.000 0.499 47 D N 3.386 123.786 120.400 -0.000 0.000 2.429 47 D HA 0.030 4.670 4.640 -0.000 0.000 0.253 47 D C 0.871 177.184 176.300 0.021 0.000 1.294 47 D CA 0.475 54.471 54.000 -0.007 0.000 1.063 47 D CB -0.064 40.706 40.800 -0.051 0.000 1.096 47 D HN 0.470 nan 8.370 nan 0.000 0.516 48 L N 1.994 123.221 121.223 0.007 0.000 2.650 48 L HA 0.002 4.342 4.340 -0.000 0.000 0.235 48 L C 1.080 177.968 176.870 0.028 0.000 1.149 48 L CA -0.088 54.727 54.840 -0.042 0.000 0.887 48 L CB -0.660 41.271 42.059 -0.213 0.000 1.021 48 L HN 0.294 nan 8.230 nan 0.000 0.441 49 S N -1.581 114.142 115.700 0.039 0.000 2.576 49 S HA 0.019 4.489 4.470 -0.000 0.000 0.276 49 S C 0.204 174.872 174.600 0.114 0.000 1.339 49 S CA -0.663 57.574 58.200 0.062 0.000 1.039 49 S CB 0.593 63.811 63.200 0.029 0.000 0.902 49 S HN 0.323 nan 8.310 nan 0.000 0.516 50 H N 1.919 121.017 119.070 0.046 0.000 3.209 50 H HA 0.238 4.794 4.556 0.000 0.000 0.297 50 H C 1.601 176.953 175.328 0.041 0.000 0.936 50 H CA 1.633 57.711 56.048 0.050 0.000 1.392 50 H CB -0.499 29.287 29.762 0.039 0.000 1.349 50 H HN 1.256 nan 8.280 nan 0.000 0.568 51 G N 3.005 111.852 108.800 0.079 0.000 2.336 51 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.233 51 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.233 51 G C 0.668 175.550 174.900 -0.031 0.000 1.053 51 G CA 0.787 45.787 45.100 -0.167 0.000 0.625 51 G HN 1.395 nan 8.290 nan 0.000 0.511 52 S N 0.441 116.140 115.700 -0.001 0.000 2.527 52 S HA 0.349 4.819 4.470 -0.000 0.000 0.274 52 S C 1.421 176.015 174.600 -0.009 0.000 1.349 52 S CA 1.024 59.217 58.200 -0.012 0.000 1.011 52 S CB 1.235 64.432 63.200 -0.005 0.000 0.837 52 S HN 2.002 nan 8.310 nan 0.000 0.524 53 A N 0.646 123.439 122.820 -0.045 0.000 2.343 53 A HA 0.250 4.570 4.320 -0.000 0.000 0.223 53 A C 2.038 179.581 177.584 -0.069 0.000 1.214 53 A CA 0.083 52.099 52.037 -0.035 0.000 0.900 53 A CB -0.239 18.739 19.000 -0.035 0.000 0.942 53 A HN 0.832 nan 8.150 nan 0.000 0.507 54 Q N -0.168 119.531 119.800 -0.168 0.000 2.096 54 Q HA 0.048 4.388 4.340 -0.000 0.000 0.197 54 Q C 1.638 177.565 176.000 -0.122 0.000 0.964 54 Q CA 1.213 56.806 55.803 -0.349 0.000 0.838 54 Q CB -0.230 27.928 28.738 -0.965 0.000 0.906 54 Q HN 0.707 nan 8.270 nan 0.000 0.444 55 I N 1.112 121.700 120.570 0.031 0.000 2.145 55 I HA -0.385 3.785 4.170 -0.000 0.000 0.244 55 I C 2.278 178.513 176.117 0.197 0.000 1.075 55 I CA 1.416 62.870 61.300 0.256 0.000 1.332 55 I CB -0.320 37.838 38.000 0.264 0.000 1.033 55 I HN 0.152 nan 8.210 nan 0.000 0.410 56 K N 0.284 120.750 120.400 0.110 0.000 2.209 56 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 56 K C 1.896 178.554 176.600 0.096 0.000 1.048 56 K CA 1.509 57.851 56.287 0.092 0.000 0.940 56 K CB -0.219 32.314 32.500 0.055 0.000 0.729 56 K HN 0.522 nan 8.250 nan 0.000 0.451 57 G N -1.473 107.391 108.800 0.107 0.000 2.850 57 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.211 57 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.211 57 G C 1.017 176.025 174.900 0.179 0.000 1.124 57 G CA -0.075 45.089 45.100 0.106 0.000 0.769 57 G HN 0.240 nan 8.290 nan 0.000 0.535 58 H N 1.139 120.307 119.070 0.163 0.000 2.326 58 H HA 0.018 4.574 4.556 -0.000 0.000 0.301 58 H C 2.646 178.093 175.328 0.200 0.000 1.081 58 H CA 2.042 58.246 56.048 0.259 0.000 1.334 58 H CB -0.323 29.723 29.762 0.472 0.000 1.385 58 H HN 0.190 nan 8.280 nan 0.000 0.504 59 G N 0.592 109.479 108.800 0.146 0.000 2.448 59 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 59 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 59 G C 1.720 176.647 174.900 0.046 0.000 1.127 59 G CA 0.376 45.515 45.100 0.064 0.000 0.766 59 G HN 0.290 nan 8.290 nan 0.000 0.552 60 K N 0.552 120.986 120.400 0.057 0.000 2.063 60 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 60 K C 2.450 179.061 176.600 0.018 0.000 1.048 60 K CA 1.280 57.594 56.287 0.044 0.000 0.928 60 K CB -0.141 32.388 32.500 0.048 0.000 0.713 60 K HN 0.241 nan 8.250 nan 0.000 0.442 61 K N 0.073 120.458 120.400 -0.025 0.000 2.103 61 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 61 K C 2.072 178.642 176.600 -0.049 0.000 1.052 61 K CA 0.718 56.989 56.287 -0.028 0.000 0.945 61 K CB -0.049 32.445 32.500 -0.010 0.000 0.722 61 K HN -0.097 nan 8.250 nan 0.000 0.443 62 V N 0.762 120.593 119.914 -0.139 0.000 2.231 62 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 62 V C 2.093 178.182 176.094 -0.009 0.000 1.054 62 V CA 2.121 64.368 62.300 -0.088 0.000 1.015 62 V CB -0.346 31.407 31.823 -0.116 0.000 0.638 62 V HN 0.276 nan 8.190 nan 0.000 0.444 63 V N -0.389 119.543 119.914 0.031 0.000 3.306 63 V HA 0.077 4.197 4.120 -0.000 0.000 0.264 63 V C 2.260 178.419 176.094 0.108 0.000 1.149 63 V CA 1.568 63.920 62.300 0.087 0.000 1.143 63 V CB -0.046 31.886 31.823 0.182 0.000 0.767 63 V HN 0.462 nan 8.190 nan 0.000 0.476 64 A N 0.251 123.113 122.820 0.070 0.000 1.929 64 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 64 A C 2.446 180.064 177.584 0.057 0.000 1.176 64 A CA 1.664 53.741 52.037 0.067 0.000 0.628 64 A CB -0.837 18.194 19.000 0.051 0.000 0.816 64 A HN 0.859 nan 8.150 nan 0.000 0.444 65 A N -0.528 122.318 122.820 0.044 0.000 1.902 65 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 65 A C 2.051 179.652 177.584 0.027 0.000 1.181 65 A CA 1.697 53.756 52.037 0.036 0.000 0.623 65 A CB -0.512 18.508 19.000 0.034 0.000 0.818 65 A HN 0.397 nan 8.150 nan 0.000 0.443 66 L N -0.649 120.593 121.223 0.032 0.000 2.005 66 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 66 L C 2.311 179.154 176.870 -0.045 0.000 1.072 66 L CA 1.586 56.447 54.840 0.035 0.000 0.744 66 L CB -0.989 41.113 42.059 0.072 0.000 0.895 66 L HN 0.374 nan 8.230 nan 0.000 0.433 67 I N -0.306 120.278 120.570 0.023 0.000 2.290 67 I HA -0.364 3.806 4.170 -0.000 0.000 0.253 67 I C 2.563 178.649 176.117 -0.053 0.000 1.112 67 I CA 1.466 62.764 61.300 -0.003 0.000 1.377 67 I CB -0.139 37.928 38.000 0.111 0.000 1.060 67 I HN 0.408 nan 8.210 nan 0.000 0.428 68 E N -0.106 120.096 120.200 0.003 0.000 2.028 68 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 68 E C 2.309 178.948 176.600 0.066 0.000 0.984 68 E CA 0.920 57.346 56.400 0.044 0.000 0.800 68 E CB -0.170 29.573 29.700 0.071 0.000 0.758 68 E HN 0.522 nan 8.360 nan 0.000 0.448 69 A N 1.079 123.930 122.820 0.052 0.000 2.084 69 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 69 A C 2.215 179.836 177.584 0.062 0.000 1.161 69 A CA 1.817 53.901 52.037 0.077 0.000 0.653 69 A CB -0.533 18.509 19.000 0.070 0.000 0.802 69 A HN 0.373 nan 8.150 nan 0.000 0.457 70 A N 0.280 123.045 122.820 -0.092 0.000 1.898 70 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 70 A C 1.783 179.256 177.584 -0.186 0.000 1.183 70 A CA 1.346 53.231 52.037 -0.252 0.000 0.622 70 A CB -0.715 17.938 19.000 -0.579 0.000 0.824 70 A HN 0.694 nan 8.150 nan 0.000 0.444 71 N N -0.511 118.068 118.700 -0.202 0.000 2.364 71 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 71 N C -0.092 175.078 175.510 -0.567 0.000 1.022 71 N CA 0.893 53.734 53.050 -0.348 0.000 0.883 71 N CB -0.090 38.152 38.487 -0.409 0.000 0.965 71 N HN 0.549 nan 8.380 nan 0.000 0.438 72 H N 0.063 119.120 119.070 -0.021 0.000 2.471 72 H HA 0.157 4.713 4.556 -0.000 0.000 0.234 72 H C 0.718 176.044 175.328 -0.003 0.000 1.388 72 H CA -0.190 55.852 56.048 -0.012 0.000 1.198 72 H CB 0.300 30.055 29.762 -0.011 0.000 1.714 72 H HN 0.199 nan 8.280 nan 0.000 0.536 73 I N 0.058 120.652 120.570 0.039 0.000 2.830 73 I HA -0.164 4.006 4.170 -0.000 0.000 0.263 73 I C 1.237 177.391 176.117 0.062 0.000 1.230 73 I CA 0.799 62.136 61.300 0.061 0.000 1.480 73 I CB 0.306 38.315 38.000 0.015 0.000 1.095 73 I HN 0.125 nan 8.210 nan 0.000 0.455 74 D N 0.840 121.272 120.400 0.053 0.000 2.178 74 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 74 D C 0.474 176.796 176.300 0.037 0.000 0.980 74 D CA 1.322 55.348 54.000 0.042 0.000 0.842 74 D CB -0.057 40.768 40.800 0.041 0.000 0.948 74 D HN 0.347 nan 8.370 nan 0.000 0.472 75 D N -0.923 119.506 120.400 0.048 0.000 2.656 75 D HA 0.185 4.825 4.640 -0.000 0.000 0.303 75 D C 1.257 177.567 176.300 0.016 0.000 1.199 75 D CA -0.213 53.800 54.000 0.022 0.000 0.797 75 D CB -0.056 40.748 40.800 0.008 0.000 1.170 75 D HN -0.101 nan 8.370 nan 0.000 0.509 76 I N 0.659 121.234 120.570 0.008 0.000 2.185 76 I HA -0.316 3.854 4.170 -0.000 0.000 0.246 76 I C 2.365 178.450 176.117 -0.054 0.000 1.088 76 I CA 1.614 62.899 61.300 -0.025 0.000 1.347 76 I CB -0.179 37.774 38.000 -0.079 0.000 1.041 76 I HN 0.330 nan 8.210 nan 0.000 0.415 77 A N 0.834 123.620 122.820 -0.056 0.000 1.897 77 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 77 A C 2.442 179.991 177.584 -0.058 0.000 1.181 77 A CA 1.633 53.628 52.037 -0.070 0.000 0.620 77 A CB -1.396 17.566 19.000 -0.064 0.000 0.821 77 A HN 0.448 nan 8.150 nan 0.000 0.443 78 G N -0.407 108.365 108.800 -0.046 0.000 2.552 78 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 78 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 78 G C 1.577 176.444 174.900 -0.054 0.000 1.240 78 G CA 1.861 46.932 45.100 -0.047 0.000 0.796 78 G HN 0.408 nan 8.290 nan 0.000 0.568 79 T N 0.865 115.385 114.554 -0.056 0.000 2.714 79 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 79 T C 1.845 176.523 174.700 -0.036 0.000 1.036 79 T CA 1.235 63.304 62.100 -0.052 0.000 1.148 79 T CB -0.102 68.760 68.868 -0.010 0.000 0.856 79 T HN 0.049 nan 8.240 nan 0.000 0.462 80 L N 0.177 121.374 121.223 -0.044 0.000 2.664 80 L HA 0.366 4.706 4.340 -0.000 0.000 0.233 80 L C 2.229 179.080 176.870 -0.032 0.000 1.113 80 L CA 0.490 55.306 54.840 -0.041 0.000 0.896 80 L CB -0.369 41.644 42.059 -0.076 0.000 1.163 80 L HN 0.103 nan 8.230 nan 0.000 0.497 81 S N 0.452 116.130 115.700 -0.036 0.000 2.419 81 S HA -0.204 4.266 4.470 -0.000 0.000 0.235 81 S C 1.761 176.363 174.600 0.002 0.000 1.019 81 S CA 1.081 59.264 58.200 -0.028 0.000 0.982 81 S CB -0.183 62.998 63.200 -0.032 0.000 0.789 81 S HN 0.556 nan 8.310 nan 0.000 0.490 82 K N 0.911 121.316 120.400 0.009 0.000 2.228 82 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 82 K C 1.055 177.694 176.600 0.065 0.000 1.045 82 K CA 1.049 57.354 56.287 0.030 0.000 0.931 82 K CB -0.358 32.157 32.500 0.026 0.000 0.727 82 K HN 0.241 nan 8.250 nan 0.000 0.458 83 L N 1.033 122.306 121.223 0.083 0.000 2.607 83 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 83 L C 1.646 178.664 176.870 0.247 0.000 1.123 83 L CA 0.783 55.740 54.840 0.195 0.000 0.890 83 L CB 0.364 42.557 42.059 0.224 0.000 1.103 83 L HN 0.110 nan 8.230 nan 0.000 0.468 84 S N -1.014 114.735 115.700 0.082 0.000 2.356 84 S HA -0.134 4.336 4.470 -0.000 0.000 0.219 84 S C 1.564 176.183 174.600 0.032 0.000 1.036 84 S CA 0.795 58.985 58.200 -0.016 0.000 0.965 84 S CB -0.302 62.844 63.200 -0.091 0.000 0.864 84 S HN 0.359 nan 8.310 nan 0.000 0.471 85 D N 1.641 122.128 120.400 0.145 0.000 2.192 85 D HA -0.172 4.468 4.640 -0.000 0.000 0.189 85 D C 1.824 178.297 176.300 0.289 0.000 1.007 85 D CA 1.222 55.456 54.000 0.390 0.000 0.859 85 D CB -0.385 40.514 40.800 0.165 0.000 0.936 85 D HN 0.262 nan 8.370 nan 0.000 0.447 86 L N -0.837 120.462 121.223 0.127 0.000 2.141 86 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 86 L C 1.811 178.680 176.870 -0.001 0.000 1.094 86 L CA 1.915 56.777 54.840 0.037 0.000 0.763 86 L CB -0.580 41.457 42.059 -0.036 0.000 0.908 86 L HN 0.156 nan 8.230 nan 0.000 0.437 87 H N -1.537 117.543 119.070 0.017 0.000 2.486 87 H HA 0.316 4.872 4.556 0.000 0.000 0.287 87 H C 2.012 177.338 175.328 -0.004 0.000 1.010 87 H CA 0.903 56.982 56.048 0.051 0.000 1.324 87 H CB 0.278 30.101 29.762 0.102 0.000 1.446 87 H HN 0.462 nan 8.280 nan 0.000 0.537 88 A N -0.048 122.695 122.820 -0.129 0.000 1.881 88 A HA -0.018 4.302 4.320 -0.000 0.000 0.210 88 A C 1.649 179.085 177.584 -0.247 0.000 1.239 88 A CA 0.857 52.613 52.037 -0.468 0.000 0.629 88 A CB -0.582 17.706 19.000 -1.187 0.000 0.906 88 A HN 0.409 nan 8.150 nan 0.000 0.460 89 H N -0.078 118.983 119.070 -0.015 0.000 2.261 89 H HA -0.006 4.550 4.556 0.000 0.000 0.301 89 H C 2.090 177.451 175.328 0.054 0.000 1.067 89 H CA 1.873 57.942 56.048 0.034 0.000 1.297 89 H CB -0.079 29.681 29.762 -0.004 0.000 1.377 89 H HN 0.307 nan 8.280 nan 0.000 0.492 90 K N 0.128 120.622 120.400 0.155 0.000 2.021 90 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 90 K C 1.809 178.449 176.600 0.066 0.000 1.047 90 K CA 0.500 56.842 56.287 0.093 0.000 0.943 90 K CB -0.099 32.432 32.500 0.050 0.000 0.725 90 K HN 0.012 nan 8.250 nan 0.000 0.439 91 L N 1.073 122.332 121.223 0.060 0.000 2.291 91 L HA 0.076 4.416 4.340 -0.000 0.000 0.214 91 L C -0.265 176.714 176.870 0.181 0.000 1.120 91 L CA 0.939 55.831 54.840 0.087 0.000 0.799 91 L CB -0.653 41.440 42.059 0.058 0.000 0.925 91 L HN 0.242 nan 8.230 nan 0.000 0.446 92 R N -0.043 120.577 120.500 0.199 0.000 2.837 92 R HA -0.148 4.192 4.340 -0.000 0.000 0.264 92 R C -0.661 175.861 176.300 0.369 0.000 0.906 92 R CA 0.081 56.340 56.100 0.266 0.000 0.711 92 R CB -1.872 28.537 30.300 0.181 0.000 1.701 92 R HN 0.009 nan 8.270 nan 0.000 0.514 93 V N 2.153 122.321 119.914 0.423 0.000 2.439 93 V HA 0.090 4.210 4.120 -0.000 0.000 0.282 93 V C 0.760 177.058 176.094 0.339 0.000 1.039 93 V CA -0.578 61.947 62.300 0.375 0.000 0.913 93 V CB 1.765 33.703 31.823 0.191 0.000 0.983 93 V HN 0.296 nan 8.190 nan 0.000 0.460 94 D N 6.574 127.134 120.400 0.267 0.000 2.390 94 D HA 0.150 4.790 4.640 -0.000 0.000 0.249 94 D C -1.655 174.750 176.300 0.174 0.000 1.144 94 D CA -1.755 52.347 54.000 0.170 0.000 0.880 94 D CB 2.053 42.951 40.800 0.163 0.000 1.182 94 D HN 0.213 nan 8.370 nan 0.000 0.451 95 P HA -0.129 nan 4.420 nan 0.000 0.221 95 P C 1.544 178.967 177.300 0.204 0.000 1.145 95 P CA 0.402 63.645 63.100 0.237 0.000 0.795 95 P CB 0.320 32.066 31.700 0.077 0.000 0.775 96 V N 0.201 120.168 119.914 0.088 0.000 2.453 96 V HA -0.257 3.863 4.120 -0.000 0.000 0.252 96 V C 2.032 178.117 176.094 -0.014 0.000 1.068 96 V CA 1.806 64.120 62.300 0.024 0.000 1.070 96 V CB -1.079 30.745 31.823 0.001 0.000 0.664 96 V HN 0.244 nan 8.190 nan 0.000 0.461 97 N N -0.727 117.957 118.700 -0.027 0.000 2.409 97 N HA -0.024 4.716 4.740 -0.000 0.000 0.179 97 N C 1.588 176.908 175.510 -0.317 0.000 1.032 97 N CA 1.063 53.975 53.050 -0.230 0.000 0.898 97 N CB -0.144 38.126 38.487 -0.362 0.000 0.971 97 N HN 0.501 nan 8.380 nan 0.000 0.441 98 F N 1.582 121.479 119.950 -0.089 0.000 2.293 98 F HA 0.098 4.625 4.527 0.000 0.000 0.297 98 F C 2.264 178.023 175.800 -0.069 0.000 1.089 98 F CA 0.599 58.550 58.000 -0.081 0.000 1.377 98 F CB 0.080 39.031 39.000 -0.083 0.000 1.051 98 F HN -0.127 nan 8.300 nan 0.000 0.511 99 K N 0.025 120.480 120.400 0.093 0.000 2.032 99 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 99 K C 1.943 178.515 176.600 -0.048 0.000 1.048 99 K CA 1.138 57.441 56.287 0.028 0.000 0.927 99 K CB -0.616 31.882 32.500 -0.003 0.000 0.712 99 K HN 0.127 nan 8.250 nan 0.000 0.441 100 L N 1.500 122.608 121.223 -0.191 0.000 1.978 100 L HA -0.223 4.117 4.340 -0.000 0.000 0.218 100 L C 2.338 179.143 176.870 -0.108 0.000 1.075 100 L CA 1.519 56.146 54.840 -0.355 0.000 0.767 100 L CB -1.010 40.716 42.059 -0.555 0.000 0.890 100 L HN 0.220 nan 8.230 nan 0.000 0.434 101 L N -1.030 120.135 121.223 -0.098 0.000 2.042 101 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 101 L C 2.316 179.236 176.870 0.082 0.000 1.076 101 L CA 1.633 56.461 54.840 -0.019 0.000 0.749 101 L CB -0.793 41.223 42.059 -0.072 0.000 0.893 101 L HN 0.462 nan 8.230 nan 0.000 0.432 102 G N -1.534 107.316 108.800 0.083 0.000 2.450 102 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 102 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 102 G C 1.471 176.481 174.900 0.184 0.000 1.130 102 G CA 0.374 45.570 45.100 0.160 0.000 0.760 102 G HN 0.391 nan 8.290 nan 0.000 0.557 103 Q N -0.560 119.317 119.800 0.128 0.000 2.137 103 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 103 Q C 2.566 178.643 176.000 0.129 0.000 0.960 103 Q CA 0.979 56.861 55.803 0.131 0.000 0.847 103 Q CB -0.182 28.643 28.738 0.145 0.000 0.915 103 Q HN 0.520 nan 8.270 nan 0.000 0.448 104 C N 0.086 119.479 119.300 0.155 0.000 2.448 104 C HA -0.058 4.402 4.460 -0.000 0.000 0.280 104 C C 2.315 177.357 174.990 0.086 0.000 1.398 104 C CA -0.136 58.945 59.018 0.105 0.000 1.774 104 C CB -1.357 26.444 27.740 0.101 0.000 1.888 104 C HN 0.519 nan 8.230 nan 0.000 0.519 105 F N 1.913 121.871 119.950 0.014 0.000 2.134 105 F HA -0.099 4.427 4.527 -0.001 0.000 0.299 105 F C 1.993 177.771 175.800 -0.038 0.000 1.097 105 F CA 1.570 59.574 58.000 0.006 0.000 1.264 105 F CB -0.441 38.596 39.000 0.061 0.000 1.001 105 F HN 0.115 nan 8.300 nan 0.000 0.479 106 L N -0.787 120.396 121.223 -0.067 0.000 2.131 106 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 106 L C 2.300 179.003 176.870 -0.279 0.000 1.092 106 L CA 0.735 55.435 54.840 -0.233 0.000 0.759 106 L CB -0.917 41.050 42.059 -0.152 0.000 0.903 106 L HN 0.013 nan 8.230 nan 0.000 0.435 107 V N -0.961 118.845 119.914 -0.180 0.000 2.358 107 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 107 V C 2.412 178.357 176.094 -0.248 0.000 1.047 107 V CA 1.358 63.550 62.300 -0.180 0.000 1.035 107 V CB -0.161 31.596 31.823 -0.110 0.000 0.658 107 V HN 0.186 nan 8.190 nan 0.000 0.452 108 V N -0.289 119.463 119.914 -0.271 0.000 2.407 108 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 108 V C 2.416 178.242 176.094 -0.447 0.000 1.055 108 V CA 1.786 63.910 62.300 -0.293 0.000 1.049 108 V CB -0.184 31.497 31.823 -0.237 0.000 0.662 108 V HN 0.415 nan 8.190 nan 0.000 0.455 109 V N 0.122 119.665 119.914 -0.618 0.000 2.427 109 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 109 V C 2.599 178.495 176.094 -0.330 0.000 1.051 109 V CA 1.908 63.861 62.300 -0.580 0.000 1.048 109 V CB -0.856 30.555 31.823 -0.688 0.000 0.666 109 V HN 0.574 nan 8.190 nan 0.000 0.456 110 A N -0.473 122.162 122.820 -0.309 0.000 2.014 110 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 110 A C 2.139 179.573 177.584 -0.250 0.000 1.163 110 A CA 1.272 53.168 52.037 -0.235 0.000 0.652 110 A CB -0.366 18.507 19.000 -0.212 0.000 0.808 110 A HN 0.507 nan 8.150 nan 0.000 0.449 111 I N -0.955 119.409 120.570 -0.343 0.000 2.193 111 I HA -0.171 3.999 4.170 -0.000 0.000 0.240 111 I C 2.265 178.041 176.117 -0.568 0.000 1.084 111 I CA 1.103 62.129 61.300 -0.456 0.000 1.365 111 I CB -0.719 36.894 38.000 -0.644 0.000 1.064 111 I HN 0.421 nan 8.210 nan 0.000 0.410 112 H N 0.059 118.951 119.070 -0.297 0.000 2.462 112 H HA 0.003 4.559 4.556 -0.000 0.000 0.292 112 H C 0.561 175.539 175.328 -0.584 0.000 1.049 112 H CA 1.063 56.875 56.048 -0.393 0.000 1.334 112 H CB 0.016 29.541 29.762 -0.395 0.000 1.404 112 H HN 0.500 nan 8.280 nan 0.000 0.544 113 H N -0.685 118.318 119.070 -0.113 0.000 2.790 113 H HA 0.124 4.680 4.556 -0.000 0.000 0.232 113 H C -1.682 173.582 175.328 -0.105 0.000 1.313 113 H CA -1.118 54.878 56.048 -0.086 0.000 1.011 113 H CB 1.149 30.864 29.762 -0.079 0.000 2.105 113 H HN 0.264 nan 8.280 nan 0.000 0.580 114 P HA -0.163 nan 4.420 nan 0.000 0.216 114 P C 1.634 178.915 177.300 -0.032 0.000 1.153 114 P CA 1.417 64.475 63.100 -0.070 0.000 0.858 114 P CB 0.173 31.819 31.700 -0.090 0.000 0.789 115 A N -0.338 122.471 122.820 -0.018 0.000 2.186 115 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 115 A C 2.217 179.809 177.584 0.014 0.000 1.159 115 A CA 1.929 53.966 52.037 -0.000 0.000 0.680 115 A CB -1.129 17.874 19.000 0.005 0.000 0.787 115 A HN 0.306 nan 8.150 nan 0.000 0.467 116 A N -1.563 121.271 122.820 0.022 0.000 2.192 116 A HA 0.415 4.735 4.320 -0.000 0.000 0.208 116 A C 1.173 178.759 177.584 0.003 0.000 1.220 116 A CA -0.123 51.926 52.037 0.019 0.000 0.900 116 A CB 0.015 19.033 19.000 0.029 0.000 0.937 116 A HN 0.332 nan 8.150 nan 0.000 0.487 117 L N 3.422 124.635 121.223 -0.017 0.000 2.858 117 L HA 0.048 4.388 4.340 -0.000 0.000 0.243 117 L C 0.910 177.795 176.870 0.026 0.000 1.416 117 L CA 0.036 54.865 54.840 -0.019 0.000 1.182 117 L CB -1.145 40.865 42.059 -0.082 0.000 1.564 117 L HN 0.583 nan 8.230 nan 0.000 0.436 118 T N -2.580 111.994 114.554 0.034 0.000 2.934 118 T HA -0.033 4.317 4.350 -0.000 0.000 0.321 118 T C -1.410 173.342 174.700 0.087 0.000 1.080 118 T CA -1.045 61.084 62.100 0.047 0.000 1.132 118 T CB 0.489 69.378 68.868 0.035 0.000 1.039 118 T HN 0.153 nan 8.240 nan 0.000 0.543 119 P HA -0.124 nan 4.420 nan 0.000 0.217 119 P C 1.501 178.829 177.300 0.047 0.000 1.148 119 P CA 1.270 64.415 63.100 0.076 0.000 0.828 119 P CB 0.040 31.758 31.700 0.030 0.000 0.783 120 E N -0.540 119.684 120.200 0.040 0.000 2.072 120 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 120 E C 2.036 178.670 176.600 0.057 0.000 0.982 120 E CA 1.071 57.491 56.400 0.033 0.000 0.803 120 E CB -1.000 28.716 29.700 0.026 0.000 0.755 120 E HN 0.094 nan 8.360 nan 0.000 0.453 121 V N 2.160 122.117 119.914 0.071 0.000 2.380 121 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 121 V C 2.521 178.707 176.094 0.153 0.000 1.063 121 V CA 2.198 64.552 62.300 0.090 0.000 1.055 121 V CB -0.866 30.997 31.823 0.067 0.000 0.657 121 V HN 0.345 nan 8.190 nan 0.000 0.455 122 H N 1.021 120.111 119.070 0.033 0.000 2.387 122 H HA -0.089 4.467 4.556 0.001 0.000 0.299 122 H C 2.152 177.518 175.328 0.063 0.000 1.090 122 H CA 1.854 57.927 56.048 0.043 0.000 1.332 122 H CB -0.269 29.508 29.762 0.025 0.000 1.386 122 H HN 0.364 nan 8.280 nan 0.000 0.516 123 A N -0.333 122.544 122.820 0.096 0.000 1.897 123 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 123 A C 2.747 180.390 177.584 0.100 0.000 1.181 123 A CA 1.461 53.512 52.037 0.023 0.000 0.620 123 A CB -0.652 18.334 19.000 -0.023 0.000 0.821 123 A HN 0.474 nan 8.150 nan 0.000 0.443 124 S N -0.236 115.530 115.700 0.109 0.000 2.382 124 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 124 S C 1.808 176.513 174.600 0.175 0.000 1.027 124 S CA 1.230 59.498 58.200 0.114 0.000 0.991 124 S CB -0.396 62.856 63.200 0.086 0.000 0.823 124 S HN 0.496 nan 8.310 nan 0.000 0.469 125 L N 1.161 122.509 121.223 0.208 0.000 2.141 125 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 125 L C 2.398 179.473 176.870 0.341 0.000 1.094 125 L CA 1.372 56.380 54.840 0.280 0.000 0.763 125 L CB -0.223 41.998 42.059 0.269 0.000 0.908 125 L HN 0.400 nan 8.230 nan 0.000 0.437 126 D N -0.289 120.281 120.400 0.283 0.000 2.149 126 D HA -0.159 4.481 4.640 -0.000 0.000 0.206 126 D C 1.942 178.350 176.300 0.180 0.000 0.967 126 D CA 0.722 54.865 54.000 0.239 0.000 0.848 126 D CB 0.283 41.205 40.800 0.203 0.000 0.998 126 D HN 0.208 nan 8.370 nan 0.000 0.474 127 K N -0.065 120.427 120.400 0.153 0.000 2.127 127 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 127 K C 2.043 178.727 176.600 0.140 0.000 1.047 127 K CA 1.498 57.857 56.287 0.120 0.000 0.927 127 K CB -0.372 32.191 32.500 0.106 0.000 0.716 127 K HN 0.214 nan 8.250 nan 0.000 0.450 128 F N 0.925 120.906 119.950 0.052 0.000 2.234 128 F HA 0.008 4.535 4.527 0.000 0.000 0.296 128 F C 1.557 177.367 175.800 0.017 0.000 1.089 128 F CA 0.874 58.889 58.000 0.025 0.000 1.343 128 F CB 0.023 39.047 39.000 0.041 0.000 1.040 128 F HN -0.132 nan 8.300 nan 0.000 0.498 129 L N -0.814 120.484 121.223 0.124 0.000 2.217 129 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 129 L C 2.614 179.444 176.870 -0.067 0.000 1.107 129 L CA 0.782 55.631 54.840 0.014 0.000 0.783 129 L CB -0.706 41.468 42.059 0.191 0.000 0.919 129 L HN 0.393 nan 8.230 nan 0.000 0.442 130 C N -0.445 118.832 119.300 -0.039 0.000 2.486 130 C HA 0.001 4.461 4.460 -0.000 0.000 0.279 130 C C 3.089 177.997 174.990 -0.135 0.000 1.302 130 C CA 0.689 59.674 59.018 -0.055 0.000 1.720 130 C CB -0.516 27.215 27.740 -0.015 0.000 2.030 130 C HN 0.583 nan 8.230 nan 0.000 0.490 131 A N 0.183 122.901 122.820 -0.171 0.000 1.883 131 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 131 A C 2.263 179.671 177.584 -0.294 0.000 1.186 131 A CA 2.415 54.326 52.037 -0.209 0.000 0.624 131 A CB -0.964 17.918 19.000 -0.197 0.000 0.822 131 A HN 0.424 nan 8.150 nan 0.000 0.444 132 V N 0.058 119.715 119.914 -0.428 0.000 2.287 132 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 132 V C 2.818 178.701 176.094 -0.352 0.000 1.053 132 V CA 2.090 64.146 62.300 -0.408 0.000 1.027 132 V CB -1.626 29.900 31.823 -0.494 0.000 0.646 132 V HN 0.625 nan 8.190 nan 0.000 0.447 133 G N -1.023 107.592 108.800 -0.308 0.000 2.422 133 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 133 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 133 G C 1.709 176.307 174.900 -0.504 0.000 1.146 133 G CA 1.524 46.357 45.100 -0.445 0.000 0.769 133 G HN 0.454 nan 8.290 nan 0.000 0.547 134 T N 0.675 115.043 114.554 -0.309 0.000 2.701 134 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 134 T C 2.639 177.183 174.700 -0.259 0.000 1.040 134 T CA 1.347 63.302 62.100 -0.240 0.000 1.147 134 T CB -0.319 68.455 68.868 -0.157 0.000 0.865 134 T HN 0.047 nan 8.240 nan 0.000 0.426 135 V N 1.709 121.474 119.914 -0.249 0.000 2.278 135 V HA -0.177 3.943 4.120 -0.000 0.000 0.251 135 V C 2.436 178.355 176.094 -0.292 0.000 1.062 135 V CA 1.504 63.664 62.300 -0.232 0.000 1.038 135 V CB -0.739 30.966 31.823 -0.196 0.000 0.646 135 V HN 0.340 nan 8.190 nan 0.000 0.447 136 L N 0.808 121.788 121.223 -0.405 0.000 2.201 136 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 136 L C 2.571 179.135 176.870 -0.511 0.000 1.105 136 L CA 2.374 56.943 54.840 -0.452 0.000 0.775 136 L CB -1.396 40.282 42.059 -0.635 0.000 0.913 136 L HN 0.650 nan 8.230 nan 0.000 0.440 137 T N -4.365 109.856 114.554 -0.555 0.000 3.100 137 T HA 0.212 4.562 4.350 -0.000 0.000 0.253 137 T C 1.832 176.233 174.700 -0.498 0.000 1.118 137 T CA 0.425 62.277 62.100 -0.413 0.000 1.058 137 T CB -0.225 68.605 68.868 -0.063 0.000 0.953 137 T HN 0.204 nan 8.240 nan 0.000 0.515 138 A N 3.265 125.863 122.820 -0.370 0.000 2.459 138 A HA -0.329 3.991 4.320 -0.000 0.000 0.242 138 A C 1.641 179.096 177.584 -0.215 0.000 1.846 138 A CA 2.251 54.140 52.037 -0.247 0.000 1.011 138 A CB -1.247 17.631 19.000 -0.203 0.000 0.686 138 A HN 0.592 nan 8.150 nan 0.000 0.510 139 K N -0.190 120.056 120.400 -0.257 0.000 3.319 139 K HA 0.143 4.463 4.320 -0.000 0.000 0.296 139 K C 0.431 176.944 176.600 -0.146 0.000 0.916 139 K CA 0.552 56.779 56.287 -0.101 0.000 1.103 139 K CB -0.520 32.058 32.500 0.129 0.000 1.142 139 K HN 0.750 nan 8.250 nan 0.000 0.416 140 Y N -0.977 119.287 120.300 -0.060 0.000 2.576 140 Y HA 0.206 4.756 4.550 -0.000 0.000 0.282 140 Y C 1.173 177.058 175.900 -0.026 0.000 1.139 140 Y CA -0.674 57.402 58.100 -0.040 0.000 1.265 140 Y CB 0.564 38.990 38.460 -0.057 0.000 1.376 140 Y HN -0.092 nan 8.280 nan 0.000 0.511 141 R N 0.000 120.579 120.500 0.131 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.135 56.100 0.058 0.000 0.921 141 R CB 0.000 30.329 30.300 0.049 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535