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 2qbb_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.913 174.900 0.022 0.000 0.946 1 G CA 0.000 45.115 45.100 0.026 0.000 0.502 2 Q N 1.012 120.826 119.800 0.023 0.000 3.067 2 Q HA 0.811 5.151 4.340 0.000 0.000 0.200 2 Q C -0.304 175.702 176.000 0.010 0.000 1.068 2 Q CA -0.940 54.871 55.803 0.013 0.000 0.800 2 Q CB 0.304 29.049 28.738 0.011 0.000 2.832 2 Q HN 0.640 nan 8.270 nan 0.000 0.405 3 K N -0.483 119.910 120.400 -0.010 0.000 6.357 3 K HA -0.099 4.221 4.320 0.000 0.000 0.664 3 K C -0.827 175.749 176.600 -0.040 0.000 1.803 3 K CA 0.084 56.348 56.287 -0.038 0.000 1.595 3 K CB -1.270 31.219 32.500 -0.018 0.000 1.816 3 K HN 0.371 nan 8.250 nan 0.000 0.323 4 V N 3.324 123.201 119.914 -0.061 0.000 3.051 4 V HA 0.019 4.139 4.120 0.000 0.000 0.306 4 V C 0.550 176.631 176.094 -0.022 0.000 1.083 4 V CA -0.081 62.200 62.300 -0.030 0.000 1.104 4 V CB 0.911 32.708 31.823 -0.042 0.000 1.027 4 V HN 0.643 nan 8.190 nan 0.000 0.483 5 H N 7.670 126.688 119.070 -0.086 0.000 3.184 5 H HA 0.134 4.690 4.556 0.000 0.000 0.274 5 H C -1.355 173.882 175.328 -0.151 0.000 0.962 5 H CA -0.968 55.006 56.048 -0.124 0.000 1.441 5 H CB 1.000 30.744 29.762 -0.031 0.000 1.518 5 H HN 0.561 nan 8.280 nan 0.000 0.539 6 P HA -0.168 nan 4.420 nan 0.000 0.226 6 P C 0.503 177.842 177.300 0.065 0.000 1.146 6 P CA 1.235 64.337 63.100 0.003 0.000 0.773 6 P CB 0.444 32.131 31.700 -0.023 0.000 0.772 7 N N -0.024 118.762 118.700 0.142 0.000 2.420 7 N HA 0.026 4.766 4.740 0.000 0.000 0.185 7 N C 2.146 177.511 175.510 -0.241 0.000 1.033 7 N CA 1.022 54.047 53.050 -0.041 0.000 0.879 7 N CB -0.817 37.667 38.487 -0.005 0.000 1.071 7 N HN -0.081 nan 8.380 nan 0.000 0.437 8 G N 0.270 108.817 108.800 -0.422 0.000 2.470 8 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 8 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 8 G C 1.318 176.095 174.900 -0.206 0.000 1.121 8 G CA 0.635 45.529 45.100 -0.343 0.000 0.766 8 G HN 0.373 nan 8.290 nan 0.000 0.553 9 I N -0.446 120.043 120.570 -0.136 0.000 3.059 9 I HA 0.197 4.367 4.170 0.000 0.000 0.270 9 I C 2.177 178.223 176.117 -0.117 0.000 1.238 9 I CA 0.299 61.540 61.300 -0.099 0.000 1.478 9 I CB 0.084 38.044 38.000 -0.067 0.000 1.097 9 I HN 0.001 nan 8.210 nan 0.000 0.455 10 R N -0.668 119.745 120.500 -0.145 0.000 2.432 10 R HA 0.275 4.615 4.340 0.000 0.000 0.260 10 R C 1.771 177.920 176.300 -0.252 0.000 0.935 10 R CA -0.086 55.926 56.100 -0.146 0.000 1.080 10 R CB 0.067 30.313 30.300 -0.090 0.000 1.155 10 R HN 0.304 nan 8.270 nan 0.000 0.531 11 L N 0.000 120.990 121.223 -0.389 0.000 2.263 11 L HA -0.182 4.158 4.340 0.000 0.000 0.216 11 L C 2.149 178.581 176.870 -0.730 0.000 1.111 11 L CA 1.576 55.969 54.840 -0.745 0.000 0.773 11 L CB -0.408 41.035 42.059 -1.027 0.000 0.906 11 L HN 0.385 nan 8.230 nan 0.000 0.439 12 G N 0.042 108.620 108.800 -0.371 0.000 2.408 12 G HA2 0.009 3.969 3.960 0.000 0.000 0.213 12 G HA3 0.009 3.969 3.960 0.000 0.000 0.213 12 G C 0.814 175.656 174.900 -0.097 0.000 1.177 12 G CA 0.457 45.453 45.100 -0.172 0.000 0.802 12 G HN 0.218 nan 8.290 nan 0.000 0.533 13 I N -1.821 118.692 120.570 -0.094 0.000 2.892 13 I HA 0.519 4.689 4.170 0.000 0.000 0.306 13 I C 1.348 177.431 176.117 -0.057 0.000 1.078 13 I CA -0.503 60.767 61.300 -0.050 0.000 1.032 13 I CB 1.361 39.347 38.000 -0.023 0.000 1.229 13 I HN 0.859 nan 8.210 nan 0.000 0.435 14 V N 0.051 119.946 119.914 -0.032 0.000 1.738 14 V HA -0.291 3.829 4.120 0.000 0.000 0.060 14 V C -0.149 175.919 176.094 -0.042 0.000 0.534 14 V CA 2.402 64.687 62.300 -0.025 0.000 1.490 14 V CB -2.324 29.494 31.823 -0.008 0.000 1.715 14 V HN 1.074 nan 8.190 nan 0.000 0.814 15 K N 1.794 122.147 120.400 -0.080 0.000 2.578 15 K HA 0.700 5.020 4.320 0.000 0.000 0.250 15 K C -2.621 173.888 176.600 -0.152 0.000 0.955 15 K CA -1.655 54.566 56.287 -0.110 0.000 0.825 15 K CB 2.416 34.831 32.500 -0.141 0.000 1.151 15 K HN 0.480 nan 8.250 nan 0.000 0.432 16 P HA 0.158 nan 4.420 nan 0.000 0.281 16 P C -0.004 177.278 177.300 -0.029 0.000 1.249 16 P CA -0.569 62.519 63.100 -0.020 0.000 0.810 16 P CB 0.766 32.486 31.700 0.034 0.000 1.008 17 W N 1.923 123.209 121.300 -0.024 0.000 1.673 17 W HA -0.006 4.654 4.660 0.000 0.000 0.369 17 W C 0.999 177.511 176.519 -0.012 0.000 1.661 17 W CA 0.438 57.765 57.345 -0.030 0.000 1.821 17 W CB -0.130 29.299 29.460 -0.052 0.000 1.427 17 W HN 0.443 nan 8.180 nan 0.000 0.755 18 N N -1.104 117.796 118.700 0.332 0.000 2.168 18 N HA 0.017 4.757 4.740 0.000 0.000 0.216 18 N C -0.833 174.817 175.510 0.235 0.000 1.259 18 N CA 0.146 53.323 53.050 0.211 0.000 0.902 18 N CB 0.588 39.173 38.487 0.162 0.000 1.079 18 N HN -0.029 nan 8.380 nan 0.000 0.507 19 S N -0.107 115.726 115.700 0.222 0.000 2.317 19 S HA 0.119 4.589 4.470 0.000 0.000 0.144 19 S C -0.655 173.822 174.600 -0.205 0.000 1.660 19 S CA -0.613 57.728 58.200 0.236 0.000 1.273 19 S CB 0.883 64.339 63.200 0.427 0.000 1.330 19 S HN 0.106 nan 8.310 nan 0.000 0.395 20 T N 4.327 118.849 114.554 -0.054 0.000 2.727 20 T HA 0.532 4.882 4.350 0.000 0.000 0.295 20 T C -0.704 173.960 174.700 -0.059 0.000 0.915 20 T CA -0.175 61.789 62.100 -0.226 0.000 1.066 20 T CB -0.107 68.739 68.868 -0.036 0.000 0.891 20 T HN 0.649 nan 8.240 nan 0.000 0.516 21 W N 3.821 125.052 121.300 -0.115 0.000 3.700 21 W HA 0.369 5.029 4.660 0.000 0.000 0.279 21 W C -2.062 174.372 176.519 -0.142 0.000 1.270 21 W CA -2.000 55.295 57.345 -0.084 0.000 1.216 21 W CB 0.054 29.469 29.460 -0.076 0.000 1.292 21 W HN 0.510 nan 8.180 nan 0.000 0.557 22 F N 2.840 122.837 119.950 0.078 0.000 2.382 22 F HA 0.665 5.192 4.527 0.000 0.000 0.331 22 F C -0.061 175.761 175.800 0.037 0.000 1.121 22 F CA 0.553 58.523 58.000 -0.050 0.000 1.183 22 F CB 1.170 40.142 39.000 -0.047 0.000 1.207 22 F HN 0.572 nan 8.300 nan 0.000 0.555 23 A N 4.259 126.568 122.820 -0.851 0.000 2.518 23 A HA 0.319 4.639 4.320 0.000 0.000 0.295 23 A C -1.350 175.825 177.584 -0.682 0.000 1.052 23 A CA -0.923 50.819 52.037 -0.491 0.000 0.824 23 A CB 0.382 19.209 19.000 -0.288 0.000 1.325 23 A HN 0.714 nan 8.150 nan 0.000 0.394 24 N N 0.941 119.501 118.700 -0.235 0.000 2.479 24 N HA 0.271 5.011 4.740 0.000 0.000 0.257 24 N C 1.579 177.112 175.510 0.037 0.000 1.232 24 N CA 1.089 54.098 53.050 -0.068 0.000 0.920 24 N CB 0.743 39.291 38.487 0.101 0.000 1.105 24 N HN 0.608 nan 8.380 nan 0.000 0.444 25 T N 1.631 116.246 114.554 0.101 0.000 2.755 25 T HA -0.319 4.031 4.350 0.000 0.000 0.266 25 T C 1.593 176.373 174.700 0.134 0.000 1.041 25 T CA 1.949 64.144 62.100 0.159 0.000 1.147 25 T CB -0.273 68.648 68.868 0.089 0.000 0.847 25 T HN 0.671 nan 8.240 nan 0.000 0.478 26 K N 1.927 122.384 120.400 0.095 0.000 1.978 26 K HA -0.196 4.124 4.320 0.000 0.000 0.214 26 K C 1.842 178.495 176.600 0.088 0.000 1.049 26 K CA 1.960 58.293 56.287 0.077 0.000 0.939 26 K CB -0.322 32.214 32.500 0.059 0.000 0.721 26 K HN 0.411 nan 8.250 nan 0.000 0.441 27 E N -0.083 120.173 120.200 0.092 0.000 2.476 27 E HA 0.128 4.478 4.350 0.000 0.000 0.196 27 E C 1.405 178.103 176.600 0.163 0.000 1.029 27 E CA -0.270 56.184 56.400 0.091 0.000 0.896 27 E CB -0.495 29.229 29.700 0.041 0.000 1.012 27 E HN 0.389 nan 8.360 nan 0.000 0.475 28 F N 1.928 121.899 119.950 0.035 0.000 2.120 28 F HA -0.313 4.214 4.527 0.000 0.000 0.300 28 F C 2.243 178.098 175.800 0.092 0.000 1.095 28 F CA 1.268 59.316 58.000 0.079 0.000 1.249 28 F CB 0.073 39.081 39.000 0.014 0.000 0.995 28 F HN 0.256 nan 8.300 nan 0.000 0.480 29 A N 0.061 123.058 122.820 0.295 0.000 1.940 29 A HA -0.236 4.085 4.320 0.000 0.000 0.219 29 A C 1.770 179.448 177.584 0.157 0.000 1.176 29 A CA 2.052 54.183 52.037 0.157 0.000 0.631 29 A CB -0.837 18.206 19.000 0.073 0.000 0.814 29 A HN 0.446 nan 8.150 nan 0.000 0.446 30 D N 0.197 120.677 120.400 0.134 0.000 2.084 30 D HA -0.132 4.509 4.640 0.000 0.000 0.196 30 D C 1.627 177.968 176.300 0.068 0.000 0.985 30 D CA 1.582 55.631 54.000 0.082 0.000 0.826 30 D CB -0.792 40.036 40.800 0.046 0.000 0.978 30 D HN 0.452 nan 8.370 nan 0.000 0.456 31 N N 0.447 119.174 118.700 0.044 0.000 2.137 31 N HA -0.112 4.629 4.740 0.000 0.000 0.190 31 N C 1.907 177.427 175.510 0.016 0.000 1.017 31 N CA 0.502 53.475 53.050 -0.128 0.000 0.859 31 N CB -0.303 37.957 38.487 -0.378 0.000 1.002 31 N HN 0.164 nan 8.380 nan 0.000 0.428 32 L N -0.028 121.365 121.223 0.284 0.000 2.093 32 L HA -0.159 4.181 4.340 0.000 0.000 0.208 32 L C 1.805 178.821 176.870 0.242 0.000 1.085 32 L CA 1.048 56.093 54.840 0.343 0.000 0.755 32 L CB -0.330 41.923 42.059 0.323 0.000 0.904 32 L HN 0.161 nan 8.230 nan 0.000 0.435 33 D N -0.296 120.217 120.400 0.187 0.000 2.092 33 D HA -0.182 4.458 4.640 0.000 0.000 0.193 33 D C 2.344 178.772 176.300 0.213 0.000 0.994 33 D CA 1.724 55.852 54.000 0.214 0.000 0.828 33 D CB 0.032 40.921 40.800 0.148 0.000 0.963 33 D HN 0.300 nan 8.370 nan 0.000 0.450 34 S N 0.114 115.873 115.700 0.098 0.000 2.353 34 S HA -0.223 4.247 4.470 0.000 0.000 0.222 34 S C 1.774 176.408 174.600 0.058 0.000 1.035 34 S CA 1.640 59.862 58.200 0.036 0.000 1.025 34 S CB -0.766 62.403 63.200 -0.053 0.000 0.902 34 S HN 0.133 nan 8.310 nan 0.000 0.440 35 D N 0.836 121.280 120.400 0.074 0.000 2.172 35 D HA -0.091 4.549 4.640 0.000 0.000 0.196 35 D C 1.439 177.865 176.300 0.211 0.000 0.999 35 D CA 1.415 55.496 54.000 0.136 0.000 0.856 35 D CB -0.393 40.559 40.800 0.253 0.000 0.934 35 D HN 0.480 nan 8.370 nan 0.000 0.453 36 F N 1.316 121.321 119.950 0.092 0.000 2.074 36 F HA -0.007 4.520 4.527 0.000 0.000 0.293 36 F C 1.982 177.831 175.800 0.082 0.000 1.116 36 F CA 1.254 59.307 58.000 0.089 0.000 1.212 36 F CB -0.302 38.749 39.000 0.084 0.000 0.998 36 F HN -0.251 nan 8.300 nan 0.000 0.471 37 K N 0.244 120.553 120.400 -0.153 0.000 2.059 37 K HA -0.211 4.109 4.320 0.000 0.000 0.212 37 K C 2.092 178.627 176.600 -0.108 0.000 1.050 37 K CA 2.498 58.651 56.287 -0.223 0.000 0.927 37 K CB -0.722 31.765 32.500 -0.022 0.000 0.714 37 K HN 0.413 nan 8.250 nan 0.000 0.447 38 V N -1.023 118.870 119.914 -0.036 0.000 2.358 38 V HA -0.219 3.901 4.120 0.000 0.000 0.246 38 V C 2.114 178.216 176.094 0.014 0.000 1.047 38 V CA 1.385 63.684 62.300 -0.002 0.000 1.035 38 V CB -0.656 31.162 31.823 -0.009 0.000 0.658 38 V HN 0.219 nan 8.190 nan 0.000 0.452 39 R N 1.155 121.656 120.500 0.002 0.000 2.080 39 R HA -0.234 4.106 4.340 0.000 0.000 0.236 39 R C 2.657 178.947 176.300 -0.016 0.000 1.137 39 R CA 2.449 58.565 56.100 0.026 0.000 0.943 39 R CB -0.538 29.814 30.300 0.087 0.000 0.846 39 R HN 0.899 nan 8.270 nan 0.000 0.431 40 Q N -0.897 118.820 119.800 -0.138 0.000 2.084 40 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 40 Q C 1.783 177.724 176.000 -0.099 0.000 0.978 40 Q CA 1.674 57.379 55.803 -0.163 0.000 0.844 40 Q CB -0.647 27.867 28.738 -0.374 0.000 0.898 40 Q HN 0.302 nan 8.270 nan 0.000 0.426 41 Y N 0.765 120.980 120.300 -0.143 0.000 2.181 41 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 41 Y C 2.097 177.962 175.900 -0.058 0.000 1.146 41 Y CA 0.900 58.944 58.100 -0.093 0.000 1.164 41 Y CB -0.167 38.238 38.460 -0.092 0.000 0.982 41 Y HN 0.154 nan 8.280 nan 0.000 0.515 42 L N -0.471 120.838 121.223 0.144 0.000 2.127 42 L HA -0.244 4.096 4.340 0.000 0.000 0.211 42 L C 2.071 178.977 176.870 0.059 0.000 1.089 42 L CA 2.264 57.154 54.840 0.083 0.000 0.757 42 L CB -1.572 40.520 42.059 0.054 0.000 0.899 42 L HN 0.298 nan 8.230 nan 0.000 0.434 43 T N -1.251 113.326 114.554 0.038 0.000 2.812 43 T HA -0.137 4.213 4.350 0.000 0.000 0.264 43 T C 2.000 176.706 174.700 0.010 0.000 1.042 43 T CA 0.702 62.814 62.100 0.021 0.000 1.140 43 T CB 0.084 68.958 68.868 0.009 0.000 0.870 43 T HN 0.099 nan 8.240 nan 0.000 0.445 44 K N 1.494 121.887 120.400 -0.011 0.000 2.002 44 K HA -0.114 4.206 4.320 0.000 0.000 0.209 44 K C 2.114 178.722 176.600 0.013 0.000 1.048 44 K CA 1.596 57.865 56.287 -0.030 0.000 0.930 44 K CB -0.251 32.180 32.500 -0.114 0.000 0.714 44 K HN 0.439 nan 8.250 nan 0.000 0.438 45 E N -0.036 120.200 120.200 0.060 0.000 2.204 45 E HA -0.070 4.280 4.350 0.000 0.000 0.194 45 E C 0.650 177.273 176.600 0.038 0.000 0.989 45 E CA 0.421 56.861 56.400 0.066 0.000 0.824 45 E CB 0.204 29.965 29.700 0.102 0.000 0.756 45 E HN 0.096 nan 8.360 nan 0.000 0.477 46 L N 0.318 121.562 121.223 0.034 0.000 3.094 46 L HA 0.344 4.684 4.340 0.000 0.000 0.254 46 L C 1.206 178.087 176.870 0.019 0.000 1.298 46 L CA -0.014 54.841 54.840 0.024 0.000 1.050 46 L CB -0.611 41.464 42.059 0.027 0.000 1.420 46 L HN 0.035 nan 8.230 nan 0.000 0.548 47 A N 1.843 124.671 122.820 0.014 0.000 1.836 47 A HA -0.187 4.133 4.320 0.000 0.000 0.215 47 A C 1.955 179.545 177.584 0.010 0.000 1.214 47 A CA 1.655 53.698 52.037 0.009 0.000 0.636 47 A CB -0.291 18.712 19.000 0.004 0.000 0.847 47 A HN 0.480 nan 8.150 nan 0.000 0.451 48 K N 0.820 121.225 120.400 0.009 0.000 2.611 48 K HA 0.269 4.589 4.320 0.000 0.000 0.193 48 K C 1.282 177.887 176.600 0.009 0.000 1.026 48 K CA 1.076 57.368 56.287 0.008 0.000 1.063 48 K CB -0.756 31.748 32.500 0.006 0.000 0.839 48 K HN 0.363 nan 8.250 nan 0.000 0.505 49 A N 0.957 123.783 122.820 0.011 0.000 2.066 49 A HA 0.018 4.338 4.320 0.000 0.000 0.218 49 A C 0.685 178.277 177.584 0.013 0.000 1.157 49 A CA 0.655 52.699 52.037 0.012 0.000 0.670 49 A CB -0.211 18.798 19.000 0.015 0.000 0.804 49 A HN 0.440 nan 8.150 nan 0.000 0.453 50 S N -1.671 114.037 115.700 0.013 0.000 3.858 50 S HA -0.132 4.338 4.470 0.000 0.000 0.356 50 S C -0.081 174.531 174.600 0.020 0.000 1.013 50 S CA 0.496 58.703 58.200 0.013 0.000 1.083 50 S CB -2.438 60.768 63.200 0.010 0.000 0.883 50 S HN 1.357 nan 8.310 nan 0.000 0.475 51 V N 1.770 121.699 119.914 0.026 0.000 2.649 51 V HA 0.657 4.777 4.120 0.000 0.000 0.292 51 V C 1.192 177.308 176.094 0.038 0.000 1.055 51 V CA 0.799 63.123 62.300 0.041 0.000 1.023 51 V CB 1.862 33.713 31.823 0.048 0.000 0.992 51 V HN 0.761 nan 8.190 nan 0.000 0.480 52 S N 6.369 122.100 115.700 0.051 0.000 2.527 52 S HA 0.303 4.773 4.470 0.000 0.000 0.225 52 S C 1.116 175.729 174.600 0.022 0.000 1.046 52 S CA -0.072 58.142 58.200 0.025 0.000 0.929 52 S CB -0.025 63.184 63.200 0.015 0.000 0.851 52 S HN 0.775 nan 8.310 nan 0.000 0.565 53 R N 0.103 120.630 120.500 0.045 0.000 2.867 53 R HA 0.755 5.095 4.340 0.000 0.000 0.227 53 R C -1.243 175.143 176.300 0.144 0.000 1.372 53 R CA -0.575 55.532 56.100 0.011 0.000 1.083 53 R CB 1.133 31.287 30.300 -0.243 0.000 1.596 53 R HN 0.451 nan 8.270 nan 0.000 0.522 54 I N 1.661 122.333 120.570 0.170 0.000 2.668 54 I HA 0.075 4.245 4.170 0.000 0.000 0.266 54 I C -1.349 174.886 176.117 0.197 0.000 1.722 54 I CA -0.475 60.952 61.300 0.212 0.000 0.828 54 I CB 0.651 38.732 38.000 0.135 0.000 1.639 54 I HN 0.242 nan 8.210 nan 0.000 0.502 55 V N 4.466 124.533 119.914 0.254 0.000 3.209 55 V HA 0.130 4.250 4.120 0.000 0.000 0.305 55 V C 0.503 176.713 176.094 0.194 0.000 1.127 55 V CA 0.574 63.008 62.300 0.223 0.000 1.235 55 V CB 0.968 32.952 31.823 0.269 0.000 0.987 55 V HN 0.411 nan 8.190 nan 0.000 0.499 56 I N 2.416 123.115 120.570 0.216 0.000 2.560 56 I HA 0.334 4.504 4.170 0.000 0.000 0.283 56 I C -0.490 175.784 176.117 0.262 0.000 1.115 56 I CA -0.233 61.184 61.300 0.194 0.000 1.066 56 I CB 1.555 39.669 38.000 0.190 0.000 1.221 56 I HN 0.663 nan 8.210 nan 0.000 0.450 57 E N 5.918 126.221 120.200 0.172 0.000 2.175 57 E HA 0.477 4.827 4.350 0.000 0.000 0.278 57 E C -0.570 176.060 176.600 0.050 0.000 0.969 57 E CA -0.783 55.730 56.400 0.190 0.000 0.796 57 E CB 1.694 31.476 29.700 0.136 0.000 1.104 57 E HN 0.381 nan 8.360 nan 0.000 0.395 58 R N 3.884 124.390 120.500 0.011 0.000 2.664 58 R HA 0.216 4.556 4.340 0.000 0.000 0.281 58 R C -2.015 174.271 176.300 -0.025 0.000 1.383 58 R CA -1.341 54.672 56.100 -0.145 0.000 1.563 58 R CB 0.507 30.497 30.300 -0.517 0.000 1.131 58 R HN 0.453 nan 8.270 nan 0.000 0.599 59 P HA 0.015 nan 4.420 nan 0.000 0.341 59 P C -0.286 177.011 177.300 -0.005 0.000 1.407 59 P CA -0.303 62.808 63.100 0.019 0.000 0.837 59 P CB 0.355 32.065 31.700 0.016 0.000 2.024 60 A N 0.313 123.130 122.820 -0.005 0.000 2.618 60 A HA 0.045 4.365 4.320 0.000 0.000 0.293 60 A C 0.575 178.144 177.584 -0.025 0.000 1.413 60 A CA 0.015 52.044 52.037 -0.012 0.000 1.074 60 A CB -1.398 17.595 19.000 -0.010 0.000 1.087 60 A HN 0.416 nan 8.150 nan 0.000 0.553 61 K N 0.352 120.730 120.400 -0.037 0.000 3.077 61 K HA -0.188 4.132 4.320 0.000 0.000 0.264 61 K C 0.063 176.631 176.600 -0.055 0.000 1.008 61 K CA 1.296 57.554 56.287 -0.050 0.000 0.740 61 K CB -2.497 29.981 32.500 -0.037 0.000 1.273 61 K HN 1.191 nan 8.250 nan 0.000 0.477 62 S N -1.250 114.413 115.700 -0.062 0.000 2.705 62 S HA 0.869 5.339 4.470 0.000 0.000 0.280 62 S C -0.167 174.388 174.600 -0.074 0.000 1.174 62 S CA -1.214 56.951 58.200 -0.058 0.000 0.823 62 S CB 2.406 65.585 63.200 -0.036 0.000 1.162 62 S HN 0.204 nan 8.310 nan 0.000 0.487 63 I N -0.294 120.241 120.570 -0.059 0.000 2.969 63 I HA 0.591 4.761 4.170 0.000 0.000 0.307 63 I C 0.457 176.561 176.117 -0.021 0.000 1.149 63 I CA -0.978 60.288 61.300 -0.057 0.000 1.008 63 I CB 2.273 40.230 38.000 -0.072 0.000 1.232 63 I HN 0.620 nan 8.210 nan 0.000 0.435 64 R N 1.483 121.985 120.500 0.003 0.000 2.250 64 R HA 0.256 4.597 4.340 0.000 0.000 0.194 64 R C 0.472 176.784 176.300 0.020 0.000 0.927 64 R CA 0.369 56.480 56.100 0.018 0.000 1.052 64 R CB 0.084 30.411 30.300 0.045 0.000 1.055 64 R HN 0.504 nan 8.270 nan 0.000 0.537 65 V N 2.079 122.012 119.914 0.031 0.000 5.176 65 V HA -0.274 3.846 4.120 0.000 0.000 0.252 65 V C -0.381 175.733 176.094 0.032 0.000 0.665 65 V CA 1.560 63.882 62.300 0.037 0.000 0.654 65 V CB -2.832 28.998 31.823 0.012 0.000 0.440 65 V HN 0.311 nan 8.190 nan 0.000 0.806 66 T N 2.787 117.368 114.554 0.045 0.000 2.765 66 T HA 0.430 4.780 4.350 0.000 0.000 0.284 66 T C 0.320 175.000 174.700 -0.032 0.000 0.946 66 T CA 0.133 62.223 62.100 -0.017 0.000 1.185 66 T CB 0.241 69.111 68.868 0.003 0.000 0.887 66 T HN 0.446 nan 8.240 nan 0.000 0.532 67 I N 3.634 124.148 120.570 -0.094 0.000 2.440 67 I HA 0.241 4.411 4.170 0.000 0.000 0.294 67 I C 0.666 176.664 176.117 -0.199 0.000 0.995 67 I CA -0.749 60.532 61.300 -0.032 0.000 1.306 67 I CB 0.843 38.843 38.000 -0.001 0.000 1.407 67 I HN 0.586 nan 8.210 nan 0.000 0.501 68 H N 3.908 122.992 119.070 0.022 0.000 2.645 68 H HA 0.249 4.805 4.556 0.000 0.000 0.257 68 H C -0.429 174.907 175.328 0.012 0.000 1.269 68 H CA -0.243 55.815 56.048 0.017 0.000 1.409 68 H CB 1.392 31.165 29.762 0.019 0.000 1.434 68 H HN 0.494 nan 8.280 nan 0.000 0.505 69 T N 0.172 114.770 114.554 0.073 0.000 2.950 69 T HA 0.474 4.824 4.350 0.000 0.000 0.288 69 T C 1.124 175.845 174.700 0.035 0.000 1.035 69 T CA -0.024 62.106 62.100 0.050 0.000 1.028 69 T CB 1.497 70.383 68.868 0.029 0.000 1.109 69 T HN 0.565 nan 8.240 nan 0.000 0.514 70 A N 2.765 125.601 122.820 0.027 0.000 2.072 70 A HA 0.255 4.575 4.320 0.000 0.000 0.216 70 A C 1.248 178.839 177.584 0.012 0.000 1.156 70 A CA 0.460 52.508 52.037 0.019 0.000 0.701 70 A CB 0.090 19.099 19.000 0.014 0.000 0.816 70 A HN 0.624 nan 8.150 nan 0.000 0.458 71 R N 0.256 120.763 120.500 0.011 0.000 2.664 71 R HA 0.194 4.534 4.340 0.000 0.000 0.281 71 R C -2.233 174.069 176.300 0.004 0.000 1.383 71 R CA -1.579 54.525 56.100 0.007 0.000 1.563 71 R CB 0.740 31.044 30.300 0.007 0.000 1.131 71 R HN 0.357 nan 8.270 nan 0.000 0.599 72 P HA -0.126 nan 4.420 nan 0.000 0.216 72 P C 1.390 178.687 177.300 -0.005 0.000 1.153 72 P CA 1.144 64.242 63.100 -0.004 0.000 0.844 72 P CB 0.330 32.025 31.700 -0.008 0.000 0.787 73 G N 1.360 110.158 108.800 -0.003 0.000 2.553 73 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 73 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 73 G C 1.669 176.567 174.900 -0.002 0.000 1.195 73 G CA 0.979 46.077 45.100 -0.003 0.000 0.779 73 G HN 0.344 nan 8.290 nan 0.000 0.577 74 I N 0.547 121.117 120.570 -0.001 0.000 2.264 74 I HA -0.186 3.984 4.170 0.000 0.000 0.248 74 I C 2.589 178.706 176.117 0.000 0.000 1.111 74 I CA 1.108 62.408 61.300 0.000 0.000 1.382 74 I CB 0.009 38.011 38.000 0.003 0.000 1.060 74 I HN 0.098 nan 8.210 nan 0.000 0.418 75 V N 1.333 121.247 119.914 -0.000 0.000 2.427 75 V HA -0.248 3.872 4.120 0.000 0.000 0.248 75 V C 2.399 178.490 176.094 -0.006 0.000 1.051 75 V CA 1.280 63.579 62.300 -0.002 0.000 1.048 75 V CB -0.543 31.278 31.823 -0.003 0.000 0.666 75 V HN 0.361 nan 8.190 nan 0.000 0.456 76 I N -0.045 120.521 120.570 -0.007 0.000 2.133 76 I HA 0.135 4.305 4.170 0.000 0.000 0.238 76 I C 1.489 177.602 176.117 -0.008 0.000 1.074 76 I CA 1.938 63.233 61.300 -0.009 0.000 1.342 76 I CB -1.660 36.334 38.000 -0.009 0.000 1.053 76 I HN 0.503 nan 8.210 nan 0.000 0.404 77 G N 1.388 110.185 108.800 -0.006 0.000 2.627 77 G HA2 -0.216 3.744 3.960 0.000 0.000 0.214 77 G HA3 -0.216 3.744 3.960 0.000 0.000 0.214 77 G C -0.104 174.793 174.900 -0.006 0.000 1.331 77 G CA -0.139 44.958 45.100 -0.005 0.000 0.891 77 G HN 0.511 nan 8.290 nan 0.000 0.539 78 K N 0.415 120.812 120.400 -0.005 0.000 2.245 78 K HA 0.449 4.769 4.320 0.000 0.000 0.281 78 K C 0.307 176.903 176.600 -0.006 0.000 1.079 78 K CA 0.492 56.776 56.287 -0.005 0.000 1.000 78 K CB -0.096 32.401 32.500 -0.005 0.000 1.038 78 K HN 0.791 nan 8.250 nan 0.000 0.430 79 K N 1.959 122.355 120.400 -0.006 0.000 3.096 79 K HA -0.225 4.095 4.320 0.000 0.000 0.266 79 K C 0.572 177.167 176.600 -0.009 0.000 1.043 79 K CA 0.475 56.758 56.287 -0.007 0.000 0.758 79 K CB -1.994 30.502 32.500 -0.007 0.000 1.260 79 K HN 1.168 nan 8.250 nan 0.000 0.481 80 G N 0.046 108.841 108.800 -0.009 0.000 2.137 80 G HA2 -0.352 3.608 3.960 0.000 0.000 0.237 80 G HA3 -0.352 3.608 3.960 0.000 0.000 0.237 80 G C 0.569 175.462 174.900 -0.012 0.000 1.002 80 G CA 0.819 45.913 45.100 -0.011 0.000 0.702 80 G HN 0.531 nan 8.290 nan 0.000 0.515 81 E N 0.959 121.152 120.200 -0.010 0.000 2.001 81 E HA -0.060 4.290 4.350 0.000 0.000 0.193 81 E C 1.975 178.568 176.600 -0.012 0.000 0.994 81 E CA 1.734 58.127 56.400 -0.011 0.000 0.815 81 E CB -0.432 29.263 29.700 -0.009 0.000 0.770 81 E HN 0.267 nan 8.360 nan 0.000 0.453 82 D N 0.074 120.469 120.400 -0.009 0.000 2.170 82 D HA -0.183 4.457 4.640 0.000 0.000 0.193 82 D C 2.084 178.377 176.300 -0.011 0.000 1.004 82 D CA 1.689 55.684 54.000 -0.008 0.000 0.860 82 D CB -0.393 40.404 40.800 -0.005 0.000 0.931 82 D HN 0.150 nan 8.370 nan 0.000 0.448 83 V N 1.223 121.129 119.914 -0.013 0.000 2.237 83 V HA -0.201 3.919 4.120 0.000 0.000 0.245 83 V C 2.531 178.613 176.094 -0.020 0.000 1.046 83 V CA 1.588 63.878 62.300 -0.016 0.000 1.007 83 V CB -0.372 31.441 31.823 -0.017 0.000 0.638 83 V HN 0.127 nan 8.190 nan 0.000 0.445 84 E N 0.152 120.340 120.200 -0.019 0.000 2.130 84 E HA -0.289 4.061 4.350 0.000 0.000 0.196 84 E C 2.265 178.849 176.600 -0.026 0.000 0.998 84 E CA 1.773 58.160 56.400 -0.022 0.000 0.806 84 E CB -0.261 29.428 29.700 -0.019 0.000 0.738 84 E HN 0.593 nan 8.360 nan 0.000 0.459 85 K N 0.514 120.899 120.400 -0.024 0.000 2.032 85 K HA -0.171 4.149 4.320 0.000 0.000 0.209 85 K C 2.417 178.993 176.600 -0.039 0.000 1.048 85 K CA 1.340 57.610 56.287 -0.028 0.000 0.927 85 K CB -0.205 32.282 32.500 -0.021 0.000 0.712 85 K HN 0.070 nan 8.250 nan 0.000 0.441 86 L N 0.668 121.870 121.223 -0.034 0.000 2.012 86 L HA -0.187 4.153 4.340 0.000 0.000 0.210 86 L C 2.884 179.721 176.870 -0.055 0.000 1.073 86 L CA 1.542 56.356 54.840 -0.043 0.000 0.748 86 L CB -0.710 41.333 42.059 -0.026 0.000 0.891 86 L HN 0.279 nan 8.230 nan 0.000 0.431 87 R N 0.516 120.990 120.500 -0.043 0.000 2.159 87 R HA -0.265 4.075 4.340 0.000 0.000 0.249 87 R C 2.470 178.736 176.300 -0.056 0.000 1.136 87 R CA 1.962 58.035 56.100 -0.045 0.000 0.951 87 R CB -0.184 30.095 30.300 -0.036 0.000 0.876 87 R HN 0.153 nan 8.270 nan 0.000 0.440 88 K N 0.211 120.577 120.400 -0.057 0.000 2.001 88 K HA -0.131 4.189 4.320 0.000 0.000 0.214 88 K C 2.125 178.673 176.600 -0.087 0.000 1.050 88 K CA 1.733 57.982 56.287 -0.063 0.000 0.934 88 K CB -0.741 31.725 32.500 -0.057 0.000 0.718 88 K HN 0.161 nan 8.250 nan 0.000 0.443 89 V N 0.936 120.782 119.914 -0.112 0.000 2.231 89 V HA -0.279 3.841 4.120 0.000 0.000 0.248 89 V C 2.596 178.592 176.094 -0.163 0.000 1.054 89 V CA 1.987 64.183 62.300 -0.174 0.000 1.015 89 V CB -0.745 30.932 31.823 -0.243 0.000 0.638 89 V HN 0.011 nan 8.190 nan 0.000 0.444 90 V N 0.498 120.335 119.914 -0.128 0.000 2.219 90 V HA -0.338 3.782 4.120 0.000 0.000 0.248 90 V C 2.792 178.833 176.094 -0.087 0.000 1.053 90 V CA 2.483 64.724 62.300 -0.099 0.000 1.009 90 V CB -1.447 30.335 31.823 -0.067 0.000 0.636 90 V HN 0.585 nan 8.190 nan 0.000 0.445 91 A N -0.421 122.354 122.820 -0.074 0.000 2.032 91 A HA -0.344 3.976 4.320 0.000 0.000 0.221 91 A C 2.176 179.719 177.584 -0.068 0.000 1.165 91 A CA 2.210 54.208 52.037 -0.066 0.000 0.645 91 A CB -0.706 18.261 19.000 -0.056 0.000 0.807 91 A HN 0.728 nan 8.150 nan 0.000 0.453 92 D N -0.033 120.320 120.400 -0.079 0.000 2.103 92 D HA -0.096 4.544 4.640 0.000 0.000 0.199 92 D C 1.859 178.113 176.300 -0.076 0.000 0.978 92 D CA 1.307 55.261 54.000 -0.077 0.000 0.829 92 D CB -0.135 40.611 40.800 -0.090 0.000 0.981 92 D HN 0.499 nan 8.370 nan 0.000 0.464 93 I N 1.068 121.582 120.570 -0.095 0.000 2.454 93 I HA -0.190 3.980 4.170 0.000 0.000 0.254 93 I C 2.352 178.434 176.117 -0.058 0.000 1.156 93 I CA 0.947 62.200 61.300 -0.079 0.000 1.433 93 I CB -0.149 37.793 38.000 -0.095 0.000 1.082 93 I HN 0.016 nan 8.210 nan 0.000 0.432 94 A N 0.163 122.943 122.820 -0.067 0.000 2.267 94 A HA 0.360 4.680 4.320 0.000 0.000 0.213 94 A C 1.913 179.460 177.584 -0.062 0.000 1.192 94 A CA 0.626 52.621 52.037 -0.070 0.000 0.851 94 A CB -0.351 18.597 19.000 -0.088 0.000 0.881 94 A HN 0.488 nan 8.150 nan 0.000 0.494 95 G N -0.779 107.989 108.800 -0.054 0.000 2.187 95 G HA2 -0.143 3.817 3.960 0.000 0.000 0.261 95 G HA3 -0.143 3.817 3.960 0.000 0.000 0.261 95 G C 0.365 175.237 174.900 -0.046 0.000 1.000 95 G CA 1.164 46.236 45.100 -0.045 0.000 0.718 95 G HN 1.889 nan 8.290 nan 0.000 0.519 96 V N -4.423 115.459 119.914 -0.054 0.000 3.114 96 V HA 0.884 5.004 4.120 0.000 0.000 0.308 96 V C -2.470 173.594 176.094 -0.050 0.000 1.168 96 V CA -2.329 59.940 62.300 -0.051 0.000 1.015 96 V CB 2.287 34.074 31.823 -0.059 0.000 1.050 96 V HN 0.077 nan 8.190 nan 0.000 0.433 97 P HA 0.275 nan 4.420 nan 0.000 0.263 97 P C -0.227 177.047 177.300 -0.043 0.000 1.247 97 P CA 0.747 63.823 63.100 -0.039 0.000 0.876 97 P CB 0.452 32.133 31.700 -0.032 0.000 0.928 98 A N 4.134 126.926 122.820 -0.046 0.000 2.324 98 A HA 0.581 4.901 4.320 0.000 0.000 0.330 98 A C -0.003 177.559 177.584 -0.037 0.000 1.165 98 A CA -0.393 51.616 52.037 -0.046 0.000 0.813 98 A CB 0.958 19.925 19.000 -0.056 0.000 1.197 98 A HN 0.364 nan 8.150 nan 0.000 0.484 99 Q N -0.152 119.630 119.800 -0.030 0.000 2.385 99 Q HA 0.789 5.129 4.340 0.000 0.000 0.262 99 Q C -0.853 175.134 176.000 -0.021 0.000 1.050 99 Q CA -0.489 55.299 55.803 -0.024 0.000 0.903 99 Q CB 2.107 30.834 28.738 -0.019 0.000 1.325 99 Q HN 0.808 nan 8.270 nan 0.000 0.485 100 I N 0.877 121.435 120.570 -0.020 0.000 2.675 100 I HA 0.370 4.541 4.170 0.000 0.000 0.284 100 I C -1.857 174.244 176.117 -0.026 0.000 1.285 100 I CA -0.528 60.760 61.300 -0.019 0.000 1.079 100 I CB 1.033 39.021 38.000 -0.019 0.000 1.318 100 I HN 0.535 nan 8.210 nan 0.000 0.439 101 N N 7.266 125.946 118.700 -0.034 0.000 2.472 101 N HA 0.597 5.337 4.740 0.000 0.000 0.289 101 N C -0.907 174.556 175.510 -0.079 0.000 1.156 101 N CA -0.492 52.529 53.050 -0.049 0.000 0.940 101 N CB 2.201 40.660 38.487 -0.046 0.000 1.200 101 N HN 0.404 nan 8.380 nan 0.000 0.511 102 I N 0.568 121.091 120.570 -0.079 0.000 2.525 102 I HA 0.541 4.711 4.170 0.000 0.000 0.301 102 I C 0.030 176.070 176.117 -0.129 0.000 0.992 102 I CA -0.737 60.504 61.300 -0.098 0.000 1.162 102 I CB 1.515 39.482 38.000 -0.055 0.000 1.332 102 I HN 0.623 nan 8.210 nan 0.000 0.458 103 A N 4.789 127.504 122.820 -0.176 0.000 2.371 103 A HA 0.618 4.938 4.320 0.000 0.000 0.311 103 A C -0.015 177.540 177.584 -0.049 0.000 1.068 103 A CA -0.596 51.349 52.037 -0.153 0.000 0.744 103 A CB 0.884 19.674 19.000 -0.351 0.000 1.239 103 A HN 0.724 nan 8.150 nan 0.000 0.435 104 E N -0.412 119.781 120.200 -0.010 0.000 4.395 104 E HA 0.376 4.726 4.350 0.000 0.000 0.464 104 E C -0.508 176.115 176.600 0.038 0.000 1.522 104 E CA 0.592 56.998 56.400 0.011 0.000 2.845 104 E CB 0.434 30.140 29.700 0.010 0.000 1.408 104 E HN 0.900 nan 8.360 nan 0.000 0.692 105 V N -0.272 119.662 119.914 0.033 0.000 2.697 105 V HA 0.293 4.413 4.120 0.000 0.000 0.296 105 V C -0.571 175.536 176.094 0.023 0.000 1.140 105 V CA -1.205 61.118 62.300 0.037 0.000 0.921 105 V CB 1.454 33.297 31.823 0.033 0.000 1.036 105 V HN 0.617 nan 8.190 nan 0.000 0.438 106 R N 2.923 123.436 120.500 0.022 0.000 3.206 106 R HA 0.300 4.640 4.340 0.000 0.000 0.209 106 R C -0.279 176.024 176.300 0.005 0.000 1.632 106 R CA -0.106 56.001 56.100 0.011 0.000 1.234 106 R CB -0.768 29.536 30.300 0.008 0.000 1.270 106 R HN 0.942 nan 8.270 nan 0.000 0.665 107 K N 1.163 121.567 120.400 0.006 0.000 6.692 107 K HA -0.099 4.221 4.320 0.000 0.000 0.775 107 K C -2.027 174.574 176.600 0.002 0.000 2.128 107 K CA 0.387 56.675 56.287 0.003 0.000 1.684 107 K CB -0.488 32.012 32.500 -0.001 0.000 1.997 107 K HN 0.317 nan 8.250 nan 0.000 0.306 108 P HA -0.208 nan 4.420 nan 0.000 0.220 108 P C 0.255 177.553 177.300 -0.004 0.000 1.148 108 P CA 1.306 64.406 63.100 0.001 0.000 0.803 108 P CB 0.199 31.901 31.700 0.003 0.000 0.782 109 E N -0.334 119.864 120.200 -0.003 0.000 2.515 109 E HA -0.013 4.337 4.350 0.000 0.000 0.201 109 E C 1.506 178.103 176.600 -0.006 0.000 1.071 109 E CA 0.357 56.755 56.400 -0.004 0.000 0.880 109 E CB -0.277 29.423 29.700 -0.000 0.000 0.828 109 E HN 0.381 nan 8.360 nan 0.000 0.540 110 L N 0.206 121.425 121.223 -0.008 0.000 2.966 110 L HA 0.191 4.531 4.340 0.000 0.000 0.262 110 L C 0.089 176.950 176.870 -0.015 0.000 1.165 110 L CA -0.224 54.610 54.840 -0.010 0.000 0.978 110 L CB 0.640 42.692 42.059 -0.012 0.000 1.337 110 L HN -0.031 nan 8.230 nan 0.000 0.563 111 D N 0.026 120.415 120.400 -0.018 0.000 2.232 111 D HA 0.406 5.046 4.640 0.000 0.000 0.242 111 D C 1.075 177.348 176.300 -0.046 0.000 1.093 111 D CA 0.260 54.243 54.000 -0.028 0.000 0.845 111 D CB 1.936 42.724 40.800 -0.021 0.000 1.124 111 D HN 0.129 nan 8.370 nan 0.000 0.467 112 A N 4.559 127.340 122.820 -0.064 0.000 1.837 112 A HA -0.257 4.063 4.320 0.000 0.000 0.216 112 A C 1.966 179.471 177.584 -0.131 0.000 1.210 112 A CA 2.003 53.971 52.037 -0.115 0.000 0.632 112 A CB -0.753 18.153 19.000 -0.156 0.000 0.843 112 A HN 0.658 nan 8.150 nan 0.000 0.448 113 K N -0.090 120.234 120.400 -0.126 0.000 2.071 113 K HA -0.192 4.128 4.320 0.000 0.000 0.217 113 K C 1.806 178.360 176.600 -0.076 0.000 1.054 113 K CA 2.189 58.411 56.287 -0.108 0.000 0.937 113 K CB -0.810 31.647 32.500 -0.072 0.000 0.719 113 K HN 0.520 nan 8.250 nan 0.000 0.454 114 L N -0.472 120.720 121.223 -0.052 0.000 1.961 114 L HA -0.196 4.144 4.340 0.000 0.000 0.210 114 L C 2.333 179.180 176.870 -0.039 0.000 1.072 114 L CA 1.538 56.358 54.840 -0.033 0.000 0.749 114 L CB -0.750 41.298 42.059 -0.019 0.000 0.889 114 L HN 0.018 nan 8.230 nan 0.000 0.432 115 V N 0.215 120.103 119.914 -0.043 0.000 2.453 115 V HA -0.327 3.793 4.120 0.000 0.000 0.252 115 V C 2.640 178.703 176.094 -0.053 0.000 1.068 115 V CA 1.805 64.082 62.300 -0.039 0.000 1.070 115 V CB -1.075 30.725 31.823 -0.038 0.000 0.664 115 V HN 0.502 nan 8.190 nan 0.000 0.461 116 A N 0.003 122.772 122.820 -0.085 0.000 1.826 116 A HA -0.207 4.113 4.320 0.000 0.000 0.214 116 A C 2.058 179.600 177.584 -0.070 0.000 1.212 116 A CA 1.771 53.745 52.037 -0.105 0.000 0.605 116 A CB -0.874 18.023 19.000 -0.171 0.000 0.861 116 A HN 0.459 nan 8.150 nan 0.000 0.447 117 D N 0.131 120.493 120.400 -0.063 0.000 2.133 117 D HA -0.188 4.452 4.640 0.000 0.000 0.192 117 D C 2.512 178.798 176.300 -0.023 0.000 1.001 117 D CA 2.098 56.075 54.000 -0.039 0.000 0.844 117 D CB -0.332 40.452 40.800 -0.027 0.000 0.944 117 D HN 0.550 nan 8.370 nan 0.000 0.447 118 S N 0.248 115.935 115.700 -0.021 0.000 2.359 118 S HA -0.216 4.255 4.470 0.000 0.000 0.223 118 S C 2.297 176.894 174.600 -0.006 0.000 1.039 118 S CA 1.065 59.259 58.200 -0.010 0.000 1.042 118 S CB -0.874 62.321 63.200 -0.010 0.000 0.915 118 S HN 0.323 nan 8.310 nan 0.000 0.439 119 I N 2.727 123.292 120.570 -0.009 0.000 2.091 119 I HA -0.249 3.921 4.170 0.000 0.000 0.239 119 I C 3.077 179.199 176.117 0.008 0.000 1.061 119 I CA 1.955 63.257 61.300 0.003 0.000 1.317 119 I CB -1.304 36.698 38.000 0.003 0.000 1.031 119 I HN 0.550 nan 8.210 nan 0.000 0.401 120 T N -1.157 113.394 114.554 -0.005 0.000 2.653 120 T HA -0.229 4.121 4.350 0.000 0.000 0.268 120 T C 1.939 176.642 174.700 0.006 0.000 1.035 120 T CA 1.903 63.999 62.100 -0.006 0.000 1.154 120 T CB -0.824 68.026 68.868 -0.030 0.000 0.862 120 T HN 0.266 nan 8.240 nan 0.000 0.441 121 S N 1.882 117.585 115.700 0.006 0.000 2.370 121 S HA -0.193 4.277 4.470 0.000 0.000 0.226 121 S C 2.288 176.897 174.600 0.015 0.000 1.033 121 S CA 1.413 59.620 58.200 0.012 0.000 1.011 121 S CB -0.513 62.692 63.200 0.009 0.000 0.852 121 S HN 0.617 nan 8.310 nan 0.000 0.457 122 Q N 0.615 120.424 119.800 0.016 0.000 2.096 122 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 122 Q C 2.213 178.232 176.000 0.032 0.000 0.982 122 Q CA 1.181 56.996 55.803 0.020 0.000 0.850 122 Q CB -0.511 28.238 28.738 0.018 0.000 0.901 122 Q HN 0.516 nan 8.270 nan 0.000 0.422 123 L N 0.428 121.676 121.223 0.041 0.000 2.042 123 L HA -0.215 4.125 4.340 0.000 0.000 0.210 123 L C 2.000 178.896 176.870 0.043 0.000 1.076 123 L CA 1.355 56.231 54.840 0.060 0.000 0.749 123 L CB -0.487 41.612 42.059 0.067 0.000 0.893 123 L HN 0.232 nan 8.230 nan 0.000 0.432 124 E N -0.302 119.915 120.200 0.027 0.000 2.338 124 E HA -0.158 4.192 4.350 0.000 0.000 0.197 124 E C 1.989 178.595 176.600 0.010 0.000 1.007 124 E CA 0.230 56.639 56.400 0.015 0.000 0.849 124 E CB 0.001 29.712 29.700 0.020 0.000 0.774 124 E HN 0.275 nan 8.360 nan 0.000 0.506 125 R N 0.914 121.424 120.500 0.016 0.000 2.320 125 R HA 0.020 4.360 4.340 0.000 0.000 0.211 125 R C -0.304 176.006 176.300 0.017 0.000 0.931 125 R CA 0.089 56.197 56.100 0.013 0.000 1.071 125 R CB 0.103 30.411 30.300 0.014 0.000 1.025 125 R HN -0.059 nan 8.270 nan 0.000 0.495 126 R N -0.491 120.023 120.500 0.023 0.000 3.418 126 R HA -0.115 4.225 4.340 0.000 0.000 0.274 126 R C -0.351 175.974 176.300 0.042 0.000 1.108 126 R CA 0.994 57.113 56.100 0.032 0.000 0.741 126 R CB -2.928 27.383 30.300 0.020 0.000 1.223 126 R HN 0.273 nan 8.270 nan 0.000 0.434 127 V N -2.618 117.325 119.914 0.049 0.000 2.732 127 V HA 0.589 4.709 4.120 0.000 0.000 0.310 127 V C 1.278 177.414 176.094 0.070 0.000 1.053 127 V CA -1.199 61.127 62.300 0.044 0.000 0.957 127 V CB 1.960 33.799 31.823 0.027 0.000 1.018 127 V HN 0.201 nan 8.190 nan 0.000 0.452 128 M N 4.500 124.128 119.600 0.047 0.000 2.408 128 M HA 0.106 4.587 4.480 0.000 0.000 0.363 128 M C 0.949 177.256 176.300 0.011 0.000 1.636 128 M CA 0.367 55.698 55.300 0.051 0.000 1.029 128 M CB -0.095 32.485 32.600 -0.034 0.000 2.068 128 M HN 0.954 nan 8.290 nan 0.000 0.466 129 F N 2.561 122.525 119.950 0.023 0.000 2.115 129 F HA -0.271 4.256 4.527 0.000 0.000 0.300 129 F C 2.059 177.871 175.800 0.021 0.000 1.092 129 F CA 1.700 59.716 58.000 0.027 0.000 1.245 129 F CB -0.633 38.389 39.000 0.036 0.000 0.995 129 F HN 0.460 nan 8.300 nan 0.000 0.481 130 R N 0.519 120.157 120.500 -1.437 0.000 2.090 130 R HA -0.045 4.295 4.340 0.000 0.000 0.228 130 R C 2.271 178.301 176.300 -0.449 0.000 1.110 130 R CA 1.183 56.637 56.100 -1.077 0.000 0.973 130 R CB -0.616 28.999 30.300 -1.141 0.000 0.869 130 R HN 0.233 nan 8.270 nan 0.000 0.440 131 R N 0.255 120.568 120.500 -0.313 0.000 2.096 131 R HA -0.043 4.297 4.340 0.000 0.000 0.240 131 R C 1.994 178.237 176.300 -0.095 0.000 1.139 131 R CA 2.025 58.030 56.100 -0.159 0.000 0.952 131 R CB -0.896 29.347 30.300 -0.096 0.000 0.854 131 R HN 0.363 nan 8.270 nan 0.000 0.436 132 A N -0.109 122.667 122.820 -0.073 0.000 1.877 132 A HA -0.193 4.127 4.320 0.000 0.000 0.216 132 A C 2.244 179.828 177.584 -0.000 0.000 1.186 132 A CA 1.749 53.773 52.037 -0.020 0.000 0.620 132 A CB -0.523 18.480 19.000 0.005 0.000 0.822 132 A HN 0.361 nan 8.150 nan 0.000 0.443 133 M N -1.134 118.461 119.600 -0.009 0.000 2.399 133 M HA -0.257 4.223 4.480 0.000 0.000 0.263 133 M C 2.345 178.736 176.300 0.151 0.000 1.067 133 M CA 2.482 57.826 55.300 0.074 0.000 1.084 133 M CB -0.400 32.239 32.600 0.066 0.000 1.252 133 M HN 0.406 nan 8.290 nan 0.000 0.454 134 K N -0.265 120.191 120.400 0.093 0.000 2.089 134 K HA -0.245 4.075 4.320 0.000 0.000 0.210 134 K C 1.890 178.579 176.600 0.149 0.000 1.048 134 K CA 1.853 58.263 56.287 0.205 0.000 0.926 134 K CB -0.102 32.359 32.500 -0.066 0.000 0.714 134 K HN 0.050 nan 8.250 nan 0.000 0.448 135 R N -0.224 120.310 120.500 0.057 0.000 2.070 135 R HA -0.076 4.264 4.340 0.000 0.000 0.233 135 R C 2.148 178.475 176.300 0.045 0.000 1.137 135 R CA 1.783 57.905 56.100 0.038 0.000 0.945 135 R CB -0.663 29.644 30.300 0.012 0.000 0.845 135 R HN 0.341 nan 8.270 nan 0.000 0.430 136 A N -0.232 122.614 122.820 0.044 0.000 1.865 136 A HA -0.165 4.155 4.320 0.000 0.000 0.217 136 A C 2.295 179.898 177.584 0.031 0.000 1.191 136 A CA 1.997 54.053 52.037 0.031 0.000 0.623 136 A CB -0.922 18.094 19.000 0.027 0.000 0.826 136 A HN 0.179 nan 8.150 nan 0.000 0.444 137 V N -0.473 119.471 119.914 0.050 0.000 2.233 137 V HA -0.357 3.763 4.120 0.000 0.000 0.247 137 V C 2.689 178.786 176.094 0.005 0.000 1.050 137 V CA 2.481 64.781 62.300 -0.000 0.000 1.010 137 V CB -1.108 30.672 31.823 -0.072 0.000 0.637 137 V HN 0.604 nan 8.190 nan 0.000 0.444 138 Q N 0.386 120.214 119.800 0.046 0.000 2.096 138 Q HA -0.245 4.095 4.340 0.000 0.000 0.208 138 Q C 2.005 178.017 176.000 0.020 0.000 0.993 138 Q CA 2.671 58.497 55.803 0.038 0.000 0.862 138 Q CB -0.579 28.193 28.738 0.057 0.000 0.915 138 Q HN 0.799 nan 8.270 nan 0.000 0.416 139 N N -0.987 117.725 118.700 0.020 0.000 2.039 139 N HA -0.146 4.594 4.740 0.000 0.000 0.193 139 N C 1.647 177.161 175.510 0.006 0.000 1.044 139 N CA 0.926 53.984 53.050 0.012 0.000 0.847 139 N CB -0.283 38.211 38.487 0.011 0.000 1.030 139 N HN 0.299 nan 8.380 nan 0.000 0.422 140 A N 0.761 123.583 122.820 0.004 0.000 1.948 140 A HA -0.190 4.130 4.320 0.000 0.000 0.220 140 A C 2.121 179.705 177.584 0.000 0.000 1.177 140 A CA 1.541 53.578 52.037 0.001 0.000 0.636 140 A CB -0.478 18.523 19.000 0.002 0.000 0.815 140 A HN 0.228 nan 8.150 nan 0.000 0.449 141 M N -1.158 118.441 119.600 -0.002 0.000 2.349 141 M HA 0.047 4.527 4.480 0.000 0.000 0.266 141 M C 2.020 178.321 176.300 0.002 0.000 1.076 141 M CA 1.307 56.606 55.300 -0.002 0.000 1.126 141 M CB -0.320 32.273 32.600 -0.012 0.000 1.392 141 M HN 0.485 nan 8.290 nan 0.000 0.440 142 R N -0.536 119.966 120.500 0.003 0.000 2.062 142 R HA 0.013 4.353 4.340 0.000 0.000 0.226 142 R C 0.714 177.016 176.300 0.002 0.000 1.125 142 R CA 0.803 56.906 56.100 0.004 0.000 0.966 142 R CB -0.095 30.210 30.300 0.007 0.000 0.861 142 R HN 0.222 nan 8.270 nan 0.000 0.433 143 L N 1.755 122.978 121.223 0.001 0.000 2.855 143 L HA 0.147 4.487 4.340 0.000 0.000 0.257 143 L C 0.995 177.862 176.870 -0.006 0.000 1.206 143 L CA 1.276 56.115 54.840 -0.002 0.000 1.042 143 L CB -1.159 40.899 42.059 -0.002 0.000 1.321 143 L HN 0.617 nan 8.230 nan 0.000 0.417 144 G N -0.661 108.135 108.800 -0.006 0.000 2.516 144 G HA2 0.168 4.128 3.960 0.000 0.000 0.220 144 G HA3 0.168 4.128 3.960 0.000 0.000 0.220 144 G C 0.022 174.915 174.900 -0.013 0.000 1.165 144 G CA -0.323 44.770 45.100 -0.012 0.000 1.013 144 G HN 1.120 nan 8.290 nan 0.000 0.590 145 A N -1.565 121.239 122.820 -0.028 0.000 2.592 145 A HA 0.138 4.458 4.320 0.000 0.000 0.681 145 A C 0.847 178.424 177.584 -0.011 0.000 0.230 145 A CA 2.171 54.189 52.037 -0.031 0.000 0.108 145 A CB -1.067 17.930 19.000 -0.005 0.000 3.942 145 A HN 1.806 nan 8.150 nan 0.000 0.546 146 K N 0.364 120.766 120.400 0.003 0.000 2.436 146 K HA 0.397 4.717 4.320 0.000 0.000 0.198 146 K C 0.859 177.607 176.600 0.247 0.000 1.174 146 K CA 0.780 57.135 56.287 0.113 0.000 0.951 146 K CB 1.107 33.666 32.500 0.098 0.000 1.040 146 K HN 1.515 nan 8.250 nan 0.000 0.536 147 G N 1.204 110.169 108.800 0.274 0.000 2.733 147 G HA2 0.649 4.609 3.960 0.000 0.000 0.297 147 G HA3 0.649 4.609 3.960 0.000 0.000 0.297 147 G C -1.894 173.097 174.900 0.152 0.000 1.422 147 G CA -0.418 44.817 45.100 0.225 0.000 0.942 147 G HN 0.050 nan 8.290 nan 0.000 0.510 148 I N 0.029 120.638 120.570 0.065 0.000 2.841 148 I HA 0.744 4.914 4.170 0.000 0.000 0.298 148 I C -1.865 174.254 176.117 0.004 0.000 1.304 148 I CA -1.093 60.242 61.300 0.058 0.000 1.019 148 I CB 2.453 40.461 38.000 0.012 0.000 1.282 148 I HN 0.521 nan 8.210 nan 0.000 0.432 149 K N 6.582 127.041 120.400 0.097 0.000 2.652 149 K HA 0.535 4.855 4.320 0.000 0.000 0.249 149 K C -2.206 174.530 176.600 0.227 0.000 0.986 149 K CA -0.496 55.821 56.287 0.051 0.000 0.867 149 K CB 1.926 34.403 32.500 -0.039 0.000 1.201 149 K HN 0.429 nan 8.250 nan 0.000 0.450 150 V N 2.890 122.845 119.914 0.068 0.000 2.612 150 V HA 0.464 4.584 4.120 0.000 0.000 0.301 150 V C -0.410 175.767 176.094 0.137 0.000 1.046 150 V CA -0.549 61.819 62.300 0.115 0.000 0.946 150 V CB 1.580 33.462 31.823 0.098 0.000 1.003 150 V HN 0.832 nan 8.190 nan 0.000 0.459 151 E N 2.662 122.974 120.200 0.187 0.000 2.361 151 E HA 0.414 4.764 4.350 0.000 0.000 0.270 151 E C -1.853 174.868 176.600 0.202 0.000 0.911 151 E CA -0.428 56.117 56.400 0.240 0.000 0.818 151 E CB 1.969 31.894 29.700 0.376 0.000 1.332 151 E HN 0.496 nan 8.360 nan 0.000 0.402 152 V N 3.525 123.573 119.914 0.223 0.000 2.406 152 V HA 0.215 4.336 4.120 0.000 0.000 0.272 152 V C 1.059 177.254 176.094 0.169 0.000 1.043 152 V CA -0.453 61.960 62.300 0.189 0.000 0.915 152 V CB 0.668 32.649 31.823 0.264 0.000 0.988 152 V HN 0.760 nan 8.190 nan 0.000 0.466 153 S N 4.871 120.640 115.700 0.115 0.000 2.647 153 S HA 0.323 4.793 4.470 0.000 0.000 0.251 153 S C 0.903 175.533 174.600 0.050 0.000 1.320 153 S CA 0.159 58.413 58.200 0.090 0.000 0.968 153 S CB 0.044 63.279 63.200 0.059 0.000 1.005 153 S HN 1.226 nan 8.310 nan 0.000 0.576 154 G N -1.539 107.276 108.800 0.026 0.000 2.712 154 G HA2 0.344 4.304 3.960 0.000 0.000 0.258 154 G HA3 0.344 4.304 3.960 0.000 0.000 0.258 154 G C 0.249 175.126 174.900 -0.039 0.000 1.241 154 G CA -0.407 44.684 45.100 -0.014 0.000 0.923 154 G HN 0.777 nan 8.290 nan 0.000 0.548 155 R N -2.405 118.049 120.500 -0.076 0.000 3.936 155 R HA -0.141 4.199 4.340 0.000 0.000 0.366 155 R C 0.578 176.802 176.300 -0.127 0.000 1.158 155 R CA 0.430 56.474 56.100 -0.095 0.000 0.969 155 R CB -2.177 28.110 30.300 -0.023 0.000 1.504 155 R HN 0.528 nan 8.270 nan 0.000 0.538 156 L N 0.370 121.463 121.223 -0.218 0.000 2.514 156 L HA 0.036 4.376 4.340 0.000 0.000 0.280 156 L C 1.849 178.467 176.870 -0.420 0.000 1.223 156 L CA 1.427 56.002 54.840 -0.442 0.000 0.864 156 L CB 0.215 41.765 42.059 -0.848 0.000 1.118 156 L HN 0.532 nan 8.230 nan 0.000 0.494 157 G N 1.971 110.572 108.800 -0.331 0.000 2.200 157 G HA2 -0.267 3.693 3.960 0.000 0.000 0.267 157 G HA3 -0.267 3.693 3.960 0.000 0.000 0.267 157 G C 0.965 175.842 174.900 -0.039 0.000 0.993 157 G CA 0.683 45.717 45.100 -0.109 0.000 0.701 157 G HN 1.558 nan 8.290 nan 0.000 0.524 158 G N -1.286 107.488 108.800 -0.043 0.000 2.203 158 G HA2 0.138 4.099 3.960 0.000 0.000 0.263 158 G HA3 0.138 4.099 3.960 0.000 0.000 0.263 158 G C 0.837 175.501 174.900 -0.392 0.000 1.012 158 G CA 1.151 46.149 45.100 -0.170 0.000 0.749 158 G HN 2.296 nan 8.290 nan 0.000 0.512 159 A N -0.672 121.995 122.820 -0.254 0.000 2.386 159 A HA 0.612 4.932 4.320 0.000 0.000 0.246 159 A C 1.283 178.719 177.584 -0.246 0.000 1.089 159 A CA 0.978 52.886 52.037 -0.215 0.000 0.790 159 A CB 0.301 19.204 19.000 -0.162 0.000 1.042 159 A HN 0.501 nan 8.150 nan 0.000 0.497 160 E N 0.080 120.169 120.200 -0.184 0.000 2.047 160 E HA -0.097 4.253 4.350 0.000 0.000 0.191 160 E C -0.192 176.333 176.600 -0.124 0.000 0.987 160 E CA 0.910 57.216 56.400 -0.157 0.000 0.799 160 E CB -0.143 29.494 29.700 -0.105 0.000 0.752 160 E HN 0.663 nan 8.360 nan 0.000 0.449 161 I N 1.806 122.314 120.570 -0.103 0.000 2.301 161 I HA 0.159 4.329 4.170 0.000 0.000 0.292 161 I C 0.144 176.207 176.117 -0.089 0.000 1.046 161 I CA -0.802 60.450 61.300 -0.081 0.000 1.282 161 I CB 1.100 39.063 38.000 -0.063 0.000 1.409 161 I HN -0.010 nan 8.210 nan 0.000 0.484 162 A N 7.267 130.040 122.820 -0.078 0.000 2.507 162 A HA 0.501 4.821 4.320 0.000 0.000 0.235 162 A C 0.218 177.766 177.584 -0.061 0.000 1.070 162 A CA 0.106 52.099 52.037 -0.073 0.000 0.768 162 A CB 0.224 19.197 19.000 -0.046 0.000 1.011 162 A HN 0.905 nan 8.150 nan 0.000 0.502 163 R N -0.030 120.430 120.500 -0.065 0.000 2.561 163 R HA 0.557 4.897 4.340 0.000 0.000 0.266 163 R C -1.138 175.155 176.300 -0.013 0.000 1.091 163 R CA -0.421 55.653 56.100 -0.043 0.000 0.927 163 R CB 0.530 30.793 30.300 -0.062 0.000 1.240 163 R HN 0.394 nan 8.270 nan 0.000 0.449 164 T N 1.917 116.498 114.554 0.044 0.000 2.889 164 T HA 0.245 4.595 4.350 0.000 0.000 0.291 164 T C -0.383 174.428 174.700 0.186 0.000 0.995 164 T CA -0.203 61.971 62.100 0.123 0.000 1.092 164 T CB 1.259 70.227 68.868 0.167 0.000 0.954 164 T HN 0.566 nan 8.240 nan 0.000 0.506 165 E N 1.082 121.448 120.200 0.276 0.000 2.254 165 E HA 0.457 4.807 4.350 0.000 0.000 0.261 165 E C -0.480 176.439 176.600 0.533 0.000 1.051 165 E CA -0.591 56.032 56.400 0.373 0.000 0.902 165 E CB 1.044 31.023 29.700 0.464 0.000 1.168 165 E HN 0.647 nan 8.360 nan 0.000 0.423 166 W N 0.748 122.158 121.300 0.184 0.000 3.988 166 W HA 0.255 4.915 4.660 0.000 0.000 0.643 166 W C -0.608 176.076 176.519 0.275 0.000 3.058 166 W CA -0.242 57.213 57.345 0.183 0.000 1.070 166 W CB 0.220 29.760 29.460 0.134 0.000 2.559 166 W HN 0.367 nan 8.180 nan 0.000 0.489 167 Y N 2.297 122.671 120.300 0.124 0.000 2.605 167 Y HA -0.111 4.439 4.550 0.000 0.000 0.025 167 Y C -0.512 175.279 175.900 -0.182 0.000 1.812 167 Y CA 0.431 58.526 58.100 -0.007 0.000 1.350 167 Y CB -0.569 37.911 38.460 0.034 0.000 2.002 167 Y HN 0.299 nan 8.280 nan 0.000 0.268 168 R N 4.427 124.663 120.500 -0.441 0.000 2.678 168 R HA 0.456 4.796 4.340 0.000 0.000 0.267 168 R C -1.639 174.457 176.300 -0.339 0.000 1.173 168 R CA -0.440 55.409 56.100 -0.417 0.000 1.061 168 R CB 1.466 31.517 30.300 -0.416 0.000 1.262 168 R HN 0.686 nan 8.270 nan 0.000 0.427 169 E N 1.044 121.053 120.200 -0.317 0.000 2.232 169 E HA 0.729 5.079 4.350 0.000 0.000 0.264 169 E C -0.458 176.081 176.600 -0.102 0.000 0.973 169 E CA 0.533 56.815 56.400 -0.196 0.000 0.849 169 E CB 1.490 31.073 29.700 -0.196 0.000 1.198 169 E HN 0.901 nan 8.360 nan 0.000 0.407 170 G N 1.296 110.062 108.800 -0.057 0.000 2.801 170 G HA2 -0.266 3.694 3.960 0.000 0.000 0.686 170 G HA3 -0.266 3.694 3.960 0.000 0.000 0.686 170 G C -0.691 174.188 174.900 -0.035 0.000 1.507 170 G CA -0.145 44.949 45.100 -0.011 0.000 0.980 170 G HN 0.620 nan 8.290 nan 0.000 0.589 171 R N -0.746 119.729 120.500 -0.042 0.000 2.522 171 R HA 0.434 4.774 4.340 0.000 0.000 0.284 171 R C -0.268 175.870 176.300 -0.271 0.000 1.032 171 R CA -0.351 55.651 56.100 -0.162 0.000 1.049 171 R CB 0.831 31.006 30.300 -0.209 0.000 0.956 171 R HN 0.666 nan 8.270 nan 0.000 0.422 172 V N 4.068 123.814 119.914 -0.280 0.000 2.467 172 V HA 0.198 4.318 4.120 0.000 0.000 0.260 172 V C -2.038 173.890 176.094 -0.277 0.000 0.963 172 V CA -1.360 60.783 62.300 -0.262 0.000 0.856 172 V CB 1.137 32.873 31.823 -0.146 0.000 1.087 172 V HN 0.883 nan 8.190 nan 0.000 0.467 173 P HA 0.226 nan 4.420 nan 0.000 0.268 173 P C 0.598 177.838 177.300 -0.099 0.000 1.541 173 P CA -0.173 62.795 63.100 -0.219 0.000 1.093 173 P CB 1.272 32.809 31.700 -0.270 0.000 1.551 174 L N 1.860 123.042 121.223 -0.067 0.000 2.456 174 L HA -0.102 4.238 4.340 0.000 0.000 0.224 174 L C 2.171 179.010 176.870 -0.051 0.000 1.148 174 L CA 1.541 56.346 54.840 -0.058 0.000 0.825 174 L CB -1.195 40.776 42.059 -0.147 0.000 0.937 174 L HN 0.368 nan 8.230 nan 0.000 0.450 175 H N -1.376 117.647 119.070 -0.078 0.000 2.384 175 H HA 0.061 4.617 4.556 0.000 0.000 0.300 175 H C 0.691 175.998 175.328 -0.036 0.000 1.057 175 H CA 0.693 56.708 56.048 -0.054 0.000 1.370 175 H CB -0.117 29.610 29.762 -0.058 0.000 1.417 175 H HN 0.093 nan 8.280 nan 0.000 0.527 176 T N 2.822 117.425 114.554 0.081 0.000 2.734 176 T HA -0.023 4.327 4.350 0.000 0.000 0.269 176 T C 1.567 176.295 174.700 0.047 0.000 0.964 176 T CA 0.005 62.135 62.100 0.049 0.000 1.226 176 T CB -0.093 68.792 68.868 0.028 0.000 0.910 176 T HN 0.218 nan 8.240 nan 0.000 0.534 177 L N 2.370 123.612 121.223 0.032 0.000 1.990 177 L HA -0.094 4.246 4.340 0.000 0.000 0.213 177 L C 2.240 179.132 176.870 0.036 0.000 1.072 177 L CA 1.300 56.151 54.840 0.018 0.000 0.755 177 L CB -0.306 41.756 42.059 0.005 0.000 0.889 177 L HN 0.494 nan 8.230 nan 0.000 0.432 178 R N 0.525 121.051 120.500 0.044 0.000 3.688 178 R HA 0.182 4.522 4.340 0.000 0.000 0.194 178 R C 0.136 176.500 176.300 0.107 0.000 1.677 178 R CA 0.600 56.733 56.100 0.056 0.000 1.351 178 R CB 0.076 30.403 30.300 0.045 0.000 1.338 178 R HN 0.328 nan 8.270 nan 0.000 0.731 179 A N 2.352 125.257 122.820 0.142 0.000 2.591 179 A HA 0.046 4.366 4.320 0.000 0.000 0.204 179 A C -0.152 177.585 177.584 0.255 0.000 1.410 179 A CA 0.123 52.344 52.037 0.308 0.000 1.065 179 A CB 0.280 19.474 19.000 0.323 0.000 1.362 179 A HN 0.767 nan 8.150 nan 0.000 0.566 180 D N 0.352 120.825 120.400 0.121 0.000 4.075 180 D HA -0.174 4.466 4.640 0.000 0.000 0.228 180 D C -1.281 175.085 176.300 0.110 0.000 1.057 180 D CA 0.851 54.887 54.000 0.060 0.000 1.199 180 D CB -0.588 40.198 40.800 -0.023 0.000 0.777 180 D HN 0.228 nan 8.370 nan 0.000 0.388 181 I N 3.768 124.425 120.570 0.146 0.000 2.411 181 I HA 0.159 4.329 4.170 0.000 0.000 0.284 181 I C 0.175 176.394 176.117 0.170 0.000 1.012 181 I CA -0.706 60.719 61.300 0.208 0.000 1.119 181 I CB 1.630 39.799 38.000 0.281 0.000 1.261 181 I HN 0.104 nan 8.210 nan 0.000 0.448 182 D N 5.677 126.152 120.400 0.125 0.000 2.383 182 D HA -0.001 4.639 4.640 0.000 0.000 0.245 182 D C -1.128 175.226 176.300 0.090 0.000 1.263 182 D CA 0.258 54.304 54.000 0.075 0.000 0.936 182 D CB 0.043 40.855 40.800 0.020 0.000 1.053 182 D HN 0.334 nan 8.370 nan 0.000 0.507 183 Y N 3.441 123.717 120.300 -0.040 0.000 2.360 183 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 183 Y C -0.678 175.128 175.900 -0.157 0.000 1.039 183 Y CA -0.705 57.293 58.100 -0.170 0.000 1.109 183 Y CB 0.911 39.307 38.460 -0.106 0.000 1.201 183 Y HN 0.397 nan 8.280 nan 0.000 0.458 184 N N 1.616 119.702 118.700 -1.024 0.000 2.961 184 N HA 0.521 5.261 4.740 0.000 0.000 0.245 184 N C -1.714 173.296 175.510 -0.834 0.000 1.404 184 N CA -0.575 52.007 53.050 -0.780 0.000 0.880 184 N CB 1.851 40.128 38.487 -0.351 0.000 1.461 184 N HN 0.723 nan 8.380 nan 0.000 0.510 185 T N -1.669 112.562 114.554 -0.539 0.000 2.864 185 T HA 0.847 5.197 4.350 0.000 0.000 0.289 185 T C -1.111 173.461 174.700 -0.213 0.000 1.082 185 T CA -0.650 61.217 62.100 -0.389 0.000 1.009 185 T CB 1.431 70.095 68.868 -0.340 0.000 1.234 185 T HN 0.559 nan 8.240 nan 0.000 0.526 186 S N -0.700 114.905 115.700 -0.158 0.000 2.542 186 S HA 0.555 5.025 4.470 0.000 0.000 0.276 186 S C -1.548 172.993 174.600 -0.099 0.000 1.148 186 S CA -1.030 57.108 58.200 -0.103 0.000 0.886 186 S CB 1.569 64.716 63.200 -0.087 0.000 1.109 186 S HN 0.868 nan 8.310 nan 0.000 0.458 187 E N 0.860 120.995 120.200 -0.108 0.000 2.191 187 E HA 0.634 4.984 4.350 0.000 0.000 0.278 187 E C -0.711 175.730 176.600 -0.265 0.000 0.972 187 E CA -0.967 55.313 56.400 -0.199 0.000 0.804 187 E CB 1.885 31.427 29.700 -0.264 0.000 1.110 187 E HN 0.830 nan 8.360 nan 0.000 0.394 188 A N 4.229 126.898 122.820 -0.252 0.000 2.316 188 A HA 0.240 4.561 4.320 0.000 0.000 0.324 188 A C -0.815 176.649 177.584 -0.200 0.000 1.375 188 A CA -0.695 51.242 52.037 -0.167 0.000 0.882 188 A CB 0.220 19.189 19.000 -0.051 0.000 1.152 188 A HN 0.614 nan 8.150 nan 0.000 0.512 189 H N 2.937 122.014 119.070 0.011 0.000 3.157 189 H HA 0.168 4.724 4.556 0.000 0.000 0.260 189 H C 0.275 175.598 175.328 -0.009 0.000 1.232 189 H CA 0.401 56.454 56.048 0.007 0.000 1.488 189 H CB 0.044 29.806 29.762 0.000 0.000 1.548 189 H HN 0.580 nan 8.280 nan 0.000 0.487 190 T N 0.858 115.449 114.554 0.063 0.000 2.849 190 T HA 0.014 4.364 4.350 0.000 0.000 0.276 190 T C 1.953 176.589 174.700 -0.106 0.000 0.971 190 T CA -0.164 61.923 62.100 -0.022 0.000 0.949 190 T CB 0.993 69.856 68.868 -0.008 0.000 1.093 190 T HN 0.650 nan 8.240 nan 0.000 0.545 191 T N -0.981 113.378 114.554 -0.326 0.000 2.802 191 T HA -0.191 4.159 4.350 0.000 0.000 0.269 191 T C 0.216 174.733 174.700 -0.304 0.000 1.062 191 T CA 1.246 63.102 62.100 -0.406 0.000 1.133 191 T CB -0.755 67.723 68.868 -0.650 0.000 0.852 191 T HN 0.668 nan 8.240 nan 0.000 0.485 192 Y N -0.302 120.011 120.300 0.023 0.000 2.317 192 Y HA 0.674 5.224 4.550 0.000 0.000 0.325 192 Y C 0.407 176.318 175.900 0.018 0.000 1.066 192 Y CA -2.119 55.992 58.100 0.018 0.000 1.203 192 Y CB 0.616 39.081 38.460 0.008 0.000 1.127 192 Y HN 0.467 nan 8.280 nan 0.000 0.451 193 G N 0.746 109.667 108.800 0.200 0.000 2.819 193 G HA2 0.005 3.966 3.960 0.000 0.000 0.682 193 G HA3 0.005 3.966 3.960 0.000 0.000 0.682 193 G C -0.860 174.107 174.900 0.112 0.000 1.481 193 G CA -0.584 44.598 45.100 0.137 0.000 0.904 193 G HN 0.833 nan 8.290 nan 0.000 0.563 194 V N 0.767 120.719 119.914 0.064 0.000 3.170 194 V HA 0.706 4.827 4.120 0.000 0.000 0.309 194 V C 1.105 177.183 176.094 -0.026 0.000 1.071 194 V CA -0.278 62.005 62.300 -0.029 0.000 1.063 194 V CB 1.623 33.399 31.823 -0.077 0.000 1.123 194 V HN 0.744 nan 8.190 nan 0.000 0.464 195 I N 1.495 122.021 120.570 -0.073 0.000 2.560 195 I HA 0.365 4.535 4.170 0.000 0.000 0.278 195 I C 0.678 176.771 176.117 -0.040 0.000 1.089 195 I CA -0.290 60.995 61.300 -0.026 0.000 1.086 195 I CB 1.286 39.290 38.000 0.008 0.000 1.202 195 I HN 0.761 nan 8.210 nan 0.000 0.471 196 G N 4.494 113.280 108.800 -0.024 0.000 2.559 196 G HA2 0.399 4.359 3.960 0.000 0.000 0.235 196 G HA3 0.399 4.359 3.960 0.000 0.000 0.235 196 G C -0.407 174.486 174.900 -0.011 0.000 1.266 196 G CA 0.049 45.133 45.100 -0.026 0.000 0.847 196 G HN 0.336 nan 8.290 nan 0.000 0.583 197 V N 2.446 122.329 119.914 -0.050 0.000 2.532 197 V HA 0.303 4.423 4.120 0.000 0.000 0.294 197 V C -0.361 175.634 176.094 -0.166 0.000 1.036 197 V CA -0.849 61.416 62.300 -0.059 0.000 0.876 197 V CB 1.601 33.391 31.823 -0.055 0.000 1.012 197 V HN 0.776 nan 8.190 nan 0.000 0.432 198 K N 3.927 124.213 120.400 -0.189 0.000 2.293 198 K HA 0.727 5.047 4.320 0.000 0.000 0.267 198 K C -0.589 175.620 176.600 -0.651 0.000 1.010 198 K CA -0.672 55.303 56.287 -0.519 0.000 0.875 198 K CB 2.376 34.592 32.500 -0.473 0.000 1.106 198 K HN 0.574 nan 8.250 nan 0.000 0.450 199 V N -0.387 119.101 119.914 -0.709 0.000 2.459 199 V HA 0.569 4.689 4.120 0.000 0.000 0.295 199 V C -0.832 175.000 176.094 -0.435 0.000 1.029 199 V CA -0.874 61.188 62.300 -0.396 0.000 0.874 199 V CB 0.970 32.662 31.823 -0.217 0.000 0.985 199 V HN 0.683 nan 8.190 nan 0.000 0.438 200 W N 4.325 125.653 121.300 0.047 0.000 2.632 200 W HA 0.758 5.418 4.660 0.000 0.000 0.328 200 W C -0.856 175.695 176.519 0.052 0.000 1.044 200 W CA -0.897 56.507 57.345 0.098 0.000 1.225 200 W CB 2.300 31.799 29.460 0.065 0.000 1.396 200 W HN 0.560 nan 8.180 nan 0.000 0.499 201 I N 3.782 124.513 120.570 0.269 0.000 2.497 201 I HA 0.124 4.294 4.170 0.000 0.000 0.284 201 I C -0.927 175.320 176.117 0.216 0.000 1.060 201 I CA -0.763 60.646 61.300 0.181 0.000 1.071 201 I CB 1.643 39.691 38.000 0.081 0.000 1.216 201 I HN 0.132 nan 8.210 nan 0.000 0.442 202 F N 7.657 127.645 119.950 0.063 0.000 2.406 202 F HA 0.374 4.901 4.527 0.000 0.000 0.358 202 F C 1.053 176.867 175.800 0.024 0.000 1.161 202 F CA -0.413 57.613 58.000 0.043 0.000 1.185 202 F CB 0.388 39.404 39.000 0.027 0.000 1.421 202 F HN 0.370 nan 8.300 nan 0.000 0.576 203 K N 3.285 123.482 120.400 -0.338 0.000 2.025 203 K HA 0.232 4.552 4.320 0.000 0.000 0.207 203 K C 0.857 177.102 176.600 -0.591 0.000 1.049 203 K CA 0.873 56.953 56.287 -0.346 0.000 0.933 203 K CB -0.094 32.294 32.500 -0.186 0.000 0.714 203 K HN 0.662 nan 8.250 nan 0.000 0.438 204 G N -0.023 108.290 108.800 -0.812 0.000 2.733 204 G HA2 0.088 4.048 3.960 0.000 0.000 0.297 204 G HA3 0.088 4.048 3.960 0.000 0.000 0.297 204 G C -0.441 174.168 174.900 -0.484 0.000 1.452 204 G CA -0.633 44.050 45.100 -0.695 0.000 0.940 204 G HN -0.132 nan 8.290 nan 0.000 0.547 205 E N 0.232 120.339 120.200 -0.156 0.000 1.987 205 E HA -0.160 4.190 4.350 0.000 0.000 0.214 205 E C 1.559 178.216 176.600 0.095 0.000 1.012 205 E CA 0.775 57.310 56.400 0.225 0.000 0.881 205 E CB 0.018 29.866 29.700 0.246 0.000 0.806 205 E HN 0.395 nan 8.360 nan 0.000 0.516 206 I N 0.000 120.601 120.570 0.051 0.000 2.984 206 I HA 0.000 4.170 4.170 0.000 0.000 0.288 206 I CA 0.000 61.317 61.300 0.029 0.000 1.566 206 I CB 0.000 38.010 38.000 0.017 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494