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 2brc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASETFEFQA EITQLMSLII NTVYSNKEIF LRELISNASD ALDKIRYKSL DATA SEQUENCE SDPKQLETEP DLFIRITPKP EQKVLEIRDS GIGMTKAELI NNLGTIAKSG DATA SEQUENCE TKAFMEALSA GADVSMIGQF GVGFYSLFLV ADRVQVISKS NDDEQYIWES DATA SEQUENCE NAGGSFTVTL DEVNERIGRG TILRLFLKDD QLEYLEEKRI KEVIKRHSEF DATA SEQUENCE VAYPIQLVVT KEVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 A N 1.602 124.441 122.820 0.031 0.000 2.388 2 A HA 0.738 5.111 4.320 0.088 0.000 0.257 2 A C 0.505 178.118 177.584 0.047 0.000 1.095 2 A CA 0.243 52.296 52.037 0.027 0.000 0.791 2 A CB -0.163 18.845 19.000 0.013 0.000 1.029 2 A HN 1.957 nan 8.150 nan 0.000 0.489 3 S N 0.937 116.661 115.700 0.039 0.000 2.601 3 S HA 0.314 4.836 4.470 0.088 0.000 0.271 3 S C -0.032 174.579 174.600 0.018 0.000 1.305 3 S CA -0.359 57.876 58.200 0.057 0.000 1.022 3 S CB 0.686 63.909 63.200 0.039 0.000 0.940 3 S HN 0.720 nan 8.310 nan 0.000 0.525 4 E N 0.623 120.846 120.200 0.039 0.000 2.195 4 E HA 0.440 4.842 4.350 0.088 0.000 0.271 4 E C -0.909 175.547 176.600 -0.240 0.000 0.923 4 E CA -0.571 55.757 56.400 -0.119 0.000 0.790 4 E CB 1.672 31.335 29.700 -0.061 0.000 1.155 4 E HN 0.402 nan 8.360 nan 0.000 0.402 5 T N 2.387 116.637 114.554 -0.507 0.000 2.823 5 T HA 0.557 4.959 4.350 0.088 0.000 0.279 5 T C -1.015 173.128 174.700 -0.927 0.000 0.998 5 T CA -0.477 61.324 62.100 -0.499 0.000 0.994 5 T CB 0.347 69.031 68.868 -0.305 0.000 0.960 5 T HN 0.208 nan 8.240 nan 0.000 0.448 6 F N 0.703 120.237 119.950 -0.692 0.000 2.588 6 F HA 0.461 5.042 4.527 0.089 0.000 0.314 6 F C 0.443 175.770 175.800 -0.787 0.000 1.069 6 F CA -1.151 56.361 58.000 -0.813 0.000 0.931 6 F CB 1.738 39.984 39.000 -1.256 0.000 1.260 6 F HN 0.422 nan 8.300 nan 0.000 0.465 7 E N 1.380 121.457 120.200 -0.205 0.000 2.249 7 E HA 0.373 4.776 4.350 0.088 0.000 0.280 7 E C -1.159 175.526 176.600 0.141 0.000 1.016 7 E CA -0.592 55.791 56.400 -0.028 0.000 0.830 7 E CB 0.959 30.680 29.700 0.036 0.000 1.081 7 E HN 0.381 nan 8.360 nan 0.000 0.395 8 F N 2.152 122.283 119.950 0.302 0.000 2.450 8 F HA 0.019 4.595 4.527 0.081 0.000 0.339 8 F C 1.193 177.118 175.800 0.208 0.000 1.146 8 F CA -0.192 58.034 58.000 0.376 0.000 1.267 8 F CB 0.652 39.832 39.000 0.301 0.000 1.178 8 F HN 0.258 nan 8.300 nan 0.000 0.585 9 Q N 1.656 121.694 119.800 0.397 0.000 2.315 9 Q HA 0.021 4.413 4.340 0.088 0.000 0.289 9 Q C 1.018 177.135 176.000 0.195 0.000 1.044 9 Q CA 0.461 56.405 55.803 0.235 0.000 0.920 9 Q CB 0.700 29.548 28.738 0.183 0.000 1.214 9 Q HN 0.867 nan 8.270 nan 0.000 0.392 10 A N 3.774 126.667 122.820 0.122 0.000 1.972 10 A HA -0.217 4.155 4.320 0.088 0.000 0.219 10 A C 1.691 179.289 177.584 0.023 0.000 1.169 10 A CA 1.651 53.732 52.037 0.073 0.000 0.635 10 A CB -0.084 18.945 19.000 0.047 0.000 0.810 10 A HN 0.720 nan 8.150 nan 0.000 0.446 11 E N 0.004 120.218 120.200 0.022 0.000 2.204 11 E HA -0.078 4.324 4.350 0.088 0.000 0.194 11 E C 1.689 178.248 176.600 -0.070 0.000 0.989 11 E CA 0.955 57.345 56.400 -0.017 0.000 0.824 11 E CB -0.313 29.389 29.700 0.003 0.000 0.756 11 E HN 0.746 nan 8.360 nan 0.000 0.477 12 I N 0.341 120.872 120.570 -0.065 0.000 2.315 12 I HA -0.229 3.993 4.170 0.088 0.000 0.248 12 I C 1.934 177.847 176.117 -0.340 0.000 1.117 12 I CA 1.147 62.310 61.300 -0.230 0.000 1.404 12 I CB -0.421 37.521 38.000 -0.096 0.000 1.071 12 I HN 0.091 nan 8.210 nan 0.000 0.419 13 T N 0.369 114.778 114.554 -0.241 0.000 2.746 13 T HA -0.210 4.192 4.350 0.088 0.000 0.267 13 T C 1.883 176.455 174.700 -0.214 0.000 1.039 13 T CA 1.338 63.273 62.100 -0.275 0.000 1.142 13 T CB -0.247 68.556 68.868 -0.109 0.000 0.866 13 T HN 0.413 nan 8.240 nan 0.000 0.444 14 Q N 0.187 119.899 119.800 -0.145 0.000 2.050 14 Q HA -0.070 4.322 4.340 0.088 0.000 0.202 14 Q C 2.357 178.270 176.000 -0.144 0.000 0.980 14 Q CA 1.132 56.861 55.803 -0.123 0.000 0.840 14 Q CB -0.382 28.304 28.738 -0.087 0.000 0.898 14 Q HN 0.313 nan 8.270 nan 0.000 0.424 15 L N 0.409 121.535 121.223 -0.162 0.000 2.046 15 L HA -0.162 4.231 4.340 0.088 0.000 0.208 15 L C 2.118 178.901 176.870 -0.146 0.000 1.077 15 L CA 1.727 56.487 54.840 -0.133 0.000 0.747 15 L CB -0.337 41.647 42.059 -0.124 0.000 0.896 15 L HN 0.251 nan 8.230 nan 0.000 0.432 16 M N -1.638 117.809 119.600 -0.255 0.000 2.108 16 M HA -0.223 4.310 4.480 0.088 0.000 0.261 16 M C 2.503 178.623 176.300 -0.300 0.000 1.066 16 M CA 1.933 57.040 55.300 -0.321 0.000 1.107 16 M CB -0.556 31.702 32.600 -0.570 0.000 1.356 16 M HN 0.423 nan 8.290 nan 0.000 0.406 17 S N 0.860 116.413 115.700 -0.246 0.000 2.356 17 S HA -0.098 4.424 4.470 0.088 0.000 0.223 17 S C 1.812 176.341 174.600 -0.119 0.000 1.032 17 S CA 1.133 59.225 58.200 -0.180 0.000 1.005 17 S CB -0.254 62.860 63.200 -0.144 0.000 0.867 17 S HN 0.402 nan 8.310 nan 0.000 0.449 18 L N 0.725 121.886 121.223 -0.103 0.000 2.046 18 L HA -0.086 4.307 4.340 0.088 0.000 0.208 18 L C 2.347 179.193 176.870 -0.040 0.000 1.077 18 L CA 1.306 56.102 54.840 -0.075 0.000 0.747 18 L CB -0.484 41.519 42.059 -0.093 0.000 0.896 18 L HN 0.383 nan 8.230 nan 0.000 0.432 19 I N -0.594 119.965 120.570 -0.020 0.000 2.333 19 I HA -0.258 3.965 4.170 0.088 0.000 0.246 19 I C 2.438 178.592 176.117 0.062 0.000 1.106 19 I CA 1.128 62.455 61.300 0.046 0.000 1.411 19 I CB -0.028 38.045 38.000 0.122 0.000 1.082 19 I HN 0.178 nan 8.210 nan 0.000 0.420 20 I N 1.097 121.678 120.570 0.017 0.000 2.493 20 I HA -0.264 3.958 4.170 0.088 0.000 0.254 20 I C 1.791 177.922 176.117 0.023 0.000 1.160 20 I CA 1.415 62.737 61.300 0.036 0.000 1.445 20 I CB -0.113 37.847 38.000 -0.067 0.000 1.086 20 I HN 0.316 nan 8.210 nan 0.000 0.433 21 N N -0.073 118.625 118.700 -0.003 0.000 2.325 21 N HA -0.006 4.786 4.740 0.088 0.000 0.182 21 N C 0.775 176.299 175.510 0.023 0.000 1.088 21 N CA 0.194 53.245 53.050 0.003 0.000 0.879 21 N CB 0.121 38.596 38.487 -0.020 0.000 0.983 21 N HN 0.228 nan 8.380 nan 0.000 0.471 22 T N 0.676 115.253 114.554 0.038 0.000 2.926 22 T HA 0.120 4.523 4.350 0.088 0.000 0.307 22 T C 1.396 176.152 174.700 0.094 0.000 1.059 22 T CA -0.276 61.860 62.100 0.060 0.000 1.122 22 T CB 0.927 69.835 68.868 0.066 0.000 0.972 22 T HN 0.001 nan 8.240 nan 0.000 0.545 23 V N 3.556 123.526 119.914 0.093 0.000 3.514 23 V HA 0.339 4.511 4.120 0.088 0.000 0.301 23 V C 0.593 176.761 176.094 0.123 0.000 1.346 23 V CA -0.728 61.626 62.300 0.090 0.000 1.156 23 V CB -1.936 29.919 31.823 0.053 0.000 1.029 23 V HN 0.836 nan 8.190 nan 0.000 0.428 24 Y N 2.730 123.049 120.300 0.032 0.000 3.032 24 Y HA -0.026 4.581 4.550 0.094 0.000 0.344 24 Y C 1.905 177.837 175.900 0.053 0.000 1.273 24 Y CA 0.767 58.892 58.100 0.041 0.000 1.588 24 Y CB 0.970 39.460 38.460 0.050 0.000 1.209 24 Y HN 0.487 nan 8.280 nan 0.000 0.597 25 S N 2.555 117.961 115.700 -0.490 0.000 2.371 25 S HA -0.162 4.361 4.470 0.088 0.000 0.224 25 S C 1.082 175.477 174.600 -0.342 0.000 1.029 25 S CA 1.032 59.032 58.200 -0.333 0.000 0.978 25 S CB -0.268 62.783 63.200 -0.248 0.000 0.833 25 S HN 0.730 nan 8.310 nan 0.000 0.466 26 N N 1.835 120.101 118.700 -0.722 0.000 3.259 26 N HA 0.278 5.071 4.740 0.088 0.000 0.308 26 N C 0.519 176.090 175.510 0.103 0.000 1.334 26 N CA -0.112 52.785 53.050 -0.255 0.000 1.202 26 N CB -0.193 38.177 38.487 -0.195 0.000 1.485 26 N HN 0.445 nan 8.380 nan 0.000 0.549 27 K N -0.035 120.463 120.400 0.163 0.000 2.280 27 K HA -0.176 4.197 4.320 0.088 0.000 0.202 27 K C 1.414 178.178 176.600 0.273 0.000 1.047 27 K CA 1.029 57.476 56.287 0.266 0.000 0.942 27 K CB 0.154 32.781 32.500 0.212 0.000 0.739 27 K HN 0.586 nan 8.250 nan 0.000 0.457 28 E N 1.578 121.932 120.200 0.256 0.000 2.401 28 E HA -0.199 4.203 4.350 0.088 0.000 0.199 28 E C 1.682 178.260 176.600 -0.037 0.000 1.023 28 E CA 1.035 57.540 56.400 0.174 0.000 0.859 28 E CB -0.616 29.252 29.700 0.280 0.000 0.780 28 E HN 0.507 nan 8.360 nan 0.000 0.523 29 I N -0.287 120.284 120.570 0.002 0.000 2.700 29 I HA -0.133 4.090 4.170 0.088 0.000 0.261 29 I C 2.268 178.302 176.117 -0.138 0.000 1.219 29 I CA 0.786 61.999 61.300 -0.146 0.000 1.463 29 I CB -0.913 37.057 38.000 -0.049 0.000 1.092 29 I HN 0.163 nan 8.210 nan 0.000 0.452 30 F N 0.731 120.603 119.950 -0.131 0.000 2.161 30 F HA -0.147 4.431 4.527 0.085 0.000 0.300 30 F C 1.949 177.662 175.800 -0.144 0.000 1.089 30 F CA 1.330 59.239 58.000 -0.152 0.000 1.282 30 F CB -1.002 37.879 39.000 -0.199 0.000 1.010 30 F HN 0.165 nan 8.300 nan 0.000 0.485 31 L N 1.137 121.497 121.223 -1.439 0.000 2.056 31 L HA -0.070 4.322 4.340 0.088 0.000 0.207 31 L C 2.910 179.522 176.870 -0.430 0.000 1.078 31 L CA 1.922 56.111 54.840 -1.084 0.000 0.749 31 L CB -1.006 40.421 42.059 -1.053 0.000 0.901 31 L HN 0.269 nan 8.230 nan 0.000 0.433 32 R N -0.514 119.801 120.500 -0.310 0.000 2.091 32 R HA -0.139 4.254 4.340 0.088 0.000 0.238 32 R C 2.152 178.385 176.300 -0.110 0.000 1.136 32 R CA 1.701 57.714 56.100 -0.146 0.000 0.959 32 R CB -0.911 29.324 30.300 -0.108 0.000 0.856 32 R HN 0.624 nan 8.270 nan 0.000 0.437 33 E N 0.613 120.740 120.200 -0.122 0.000 2.106 33 E HA -0.025 4.377 4.350 0.088 0.000 0.192 33 E C 2.230 178.797 176.600 -0.055 0.000 0.984 33 E CA 1.499 57.857 56.400 -0.070 0.000 0.806 33 E CB -0.273 29.394 29.700 -0.055 0.000 0.750 33 E HN 0.481 nan 8.360 nan 0.000 0.458 34 L N 0.312 121.490 121.223 -0.074 0.000 2.156 34 L HA -0.034 4.359 4.340 0.088 0.000 0.208 34 L C 2.500 179.342 176.870 -0.047 0.000 1.095 34 L CA 0.573 55.391 54.840 -0.037 0.000 0.770 34 L CB -0.323 41.726 42.059 -0.017 0.000 0.914 34 L HN 0.061 nan 8.230 nan 0.000 0.439 35 I N -0.753 119.777 120.570 -0.067 0.000 2.315 35 I HA -0.277 3.945 4.170 0.088 0.000 0.248 35 I C 2.844 178.952 176.117 -0.016 0.000 1.117 35 I CA 1.151 62.429 61.300 -0.037 0.000 1.404 35 I CB -0.187 37.791 38.000 -0.036 0.000 1.071 35 I HN 0.206 nan 8.210 nan 0.000 0.419 36 S N 0.986 116.676 115.700 -0.018 0.000 2.356 36 S HA -0.221 4.302 4.470 0.088 0.000 0.223 36 S C 1.742 176.330 174.600 -0.020 0.000 1.032 36 S CA 1.968 60.166 58.200 -0.004 0.000 1.005 36 S CB -0.497 62.697 63.200 -0.010 0.000 0.867 36 S HN 0.476 nan 8.310 nan 0.000 0.449 37 N N 0.748 119.426 118.700 -0.037 0.000 2.120 37 N HA -0.071 4.722 4.740 0.088 0.000 0.188 37 N C 2.069 177.530 175.510 -0.082 0.000 1.024 37 N CA 0.963 53.977 53.050 -0.060 0.000 0.852 37 N CB -0.320 38.132 38.487 -0.059 0.000 1.003 37 N HN 0.505 nan 8.380 nan 0.000 0.424 38 A N 0.666 123.439 122.820 -0.077 0.000 1.883 38 A HA -0.198 4.175 4.320 0.088 0.000 0.217 38 A C 2.325 179.822 177.584 -0.145 0.000 1.186 38 A CA 1.869 53.836 52.037 -0.116 0.000 0.624 38 A CB -0.924 18.019 19.000 -0.094 0.000 0.822 38 A HN 0.290 nan 8.150 nan 0.000 0.444 39 S N -0.414 115.248 115.700 -0.063 0.000 2.368 39 S HA -0.194 4.329 4.470 0.088 0.000 0.225 39 S C 1.672 176.269 174.600 -0.006 0.000 1.030 39 S CA 1.746 59.953 58.200 0.012 0.000 0.999 39 S CB -0.563 62.731 63.200 0.156 0.000 0.844 39 S HN 0.562 nan 8.310 nan 0.000 0.459 40 D N 1.381 121.766 120.400 -0.025 0.000 2.117 40 D HA -0.005 4.688 4.640 0.088 0.000 0.197 40 D C 2.183 178.436 176.300 -0.078 0.000 0.987 40 D CA 1.346 55.324 54.000 -0.036 0.000 0.829 40 D CB -0.642 40.127 40.800 -0.052 0.000 0.961 40 D HN 0.501 nan 8.370 nan 0.000 0.460 41 A N 0.280 123.024 122.820 -0.125 0.000 1.969 41 A HA -0.069 4.304 4.320 0.088 0.000 0.218 41 A C 2.332 179.809 177.584 -0.179 0.000 1.169 41 A CA 0.716 52.664 52.037 -0.148 0.000 0.635 41 A CB -0.616 18.282 19.000 -0.171 0.000 0.810 41 A HN 0.196 nan 8.150 nan 0.000 0.445 42 L N -0.592 120.463 121.223 -0.280 0.000 2.109 42 L HA -0.151 4.242 4.340 0.088 0.000 0.207 42 L C 1.981 178.754 176.870 -0.161 0.000 1.086 42 L CA 1.138 55.726 54.840 -0.420 0.000 0.760 42 L CB -0.491 40.918 42.059 -1.083 0.000 0.910 42 L HN 0.265 nan 8.230 nan 0.000 0.437 43 D N 0.057 120.448 120.400 -0.015 0.000 2.123 43 D HA -0.173 4.520 4.640 0.088 0.000 0.196 43 D C 2.188 178.533 176.300 0.074 0.000 0.992 43 D CA 1.045 55.115 54.000 0.118 0.000 0.833 43 D CB -0.052 40.809 40.800 0.102 0.000 0.954 43 D HN 0.113 nan 8.370 nan 0.000 0.455 44 K N 0.446 120.848 120.400 0.003 0.000 2.057 44 K HA -0.090 4.283 4.320 0.088 0.000 0.207 44 K C 2.217 178.842 176.600 0.042 0.000 1.049 44 K CA 0.267 56.560 56.287 0.011 0.000 0.931 44 K CB -0.641 31.834 32.500 -0.041 0.000 0.714 44 K HN 0.212 nan 8.250 nan 0.000 0.440 45 I N 1.242 121.806 120.570 -0.009 0.000 2.439 45 I HA -0.170 4.053 4.170 0.088 0.000 0.251 45 I C 2.487 178.620 176.117 0.027 0.000 1.139 45 I CA 1.109 62.404 61.300 -0.007 0.000 1.438 45 I CB -0.123 37.843 38.000 -0.057 0.000 1.085 45 I HN 0.034 nan 8.210 nan 0.000 0.427 46 R N -0.947 119.586 120.500 0.055 0.000 2.066 46 R HA -0.248 4.145 4.340 0.088 0.000 0.232 46 R C 2.436 178.786 176.300 0.082 0.000 1.131 46 R CA 1.931 58.078 56.100 0.078 0.000 0.955 46 R CB -0.656 29.726 30.300 0.137 0.000 0.851 46 R HN 0.459 nan 8.270 nan 0.000 0.432 47 Y N 1.150 121.456 120.300 0.010 0.000 2.200 47 Y HA -0.214 4.391 4.550 0.091 0.000 0.290 47 Y C 2.254 178.151 175.900 -0.005 0.000 1.137 47 Y CA 2.040 60.142 58.100 0.003 0.000 1.163 47 Y CB -0.014 38.446 38.460 -0.000 0.000 0.988 47 Y HN 0.000 nan 8.280 nan 0.000 0.518 48 K N -0.111 120.378 120.400 0.149 0.000 2.097 48 K HA -0.183 4.189 4.320 0.088 0.000 0.206 48 K C 2.180 178.766 176.600 -0.023 0.000 1.049 48 K CA 1.646 57.973 56.287 0.067 0.000 0.933 48 K CB -0.346 32.190 32.500 0.061 0.000 0.717 48 K HN 0.441 nan 8.250 nan 0.000 0.442 49 S N 0.492 116.177 115.700 -0.025 0.000 2.515 49 S HA -0.049 4.474 4.470 0.088 0.000 0.231 49 S C 1.896 176.455 174.600 -0.069 0.000 0.987 49 S CA 0.428 58.607 58.200 -0.036 0.000 0.936 49 S CB -0.378 62.812 63.200 -0.016 0.000 0.766 49 S HN 0.316 nan 8.310 nan 0.000 0.528 50 L N 0.974 122.117 121.223 -0.132 0.000 2.127 50 L HA -0.031 4.362 4.340 0.088 0.000 0.211 50 L C 2.046 178.839 176.870 -0.127 0.000 1.089 50 L CA 1.309 56.051 54.840 -0.164 0.000 0.757 50 L CB -0.400 41.471 42.059 -0.314 0.000 0.899 50 L HN 0.373 nan 8.230 nan 0.000 0.434 51 S N -2.491 113.138 115.700 -0.118 0.000 2.603 51 S HA 0.081 4.604 4.470 0.088 0.000 0.232 51 S C 0.030 174.602 174.600 -0.046 0.000 1.016 51 S CA -0.198 57.956 58.200 -0.076 0.000 0.976 51 S CB 0.440 63.596 63.200 -0.074 0.000 0.921 51 S HN 0.240 nan 8.310 nan 0.000 0.516 52 D N 1.282 121.658 120.400 -0.041 0.000 2.978 52 D HA 0.220 4.913 4.640 0.088 0.000 0.268 52 D C -2.225 174.062 176.300 -0.021 0.000 1.252 52 D CA -1.581 52.405 54.000 -0.024 0.000 0.771 52 D CB 1.000 41.790 40.800 -0.016 0.000 1.361 52 D HN -0.049 nan 8.370 nan 0.000 0.558 53 P HA -0.194 nan 4.420 nan 0.000 0.218 53 P C 1.358 178.653 177.300 -0.009 0.000 1.146 53 P CA 0.696 63.786 63.100 -0.016 0.000 0.813 53 P CB 0.342 32.032 31.700 -0.016 0.000 0.778 54 K N 0.012 120.407 120.400 -0.008 0.000 2.360 54 K HA -0.112 4.261 4.320 0.088 0.000 0.201 54 K C 2.221 178.819 176.600 -0.003 0.000 1.046 54 K CA 0.959 57.244 56.287 -0.004 0.000 0.945 54 K CB -1.052 31.446 32.500 -0.003 0.000 0.750 54 K HN 0.267 nan 8.250 nan 0.000 0.464 55 Q N -0.118 119.678 119.800 -0.006 0.000 2.226 55 Q HA -0.015 4.377 4.340 0.088 0.000 0.204 55 Q C 2.075 178.070 176.000 -0.008 0.000 0.975 55 Q CA 1.288 57.087 55.803 -0.007 0.000 0.866 55 Q CB -0.193 28.540 28.738 -0.009 0.000 0.915 55 Q HN 0.452 nan 8.270 nan 0.000 0.440 56 L N 0.386 121.606 121.223 -0.005 0.000 2.395 56 L HA -0.092 4.301 4.340 0.088 0.000 0.218 56 L C 1.935 178.808 176.870 0.004 0.000 1.130 56 L CA 0.488 55.326 54.840 -0.002 0.000 0.826 56 L CB -0.159 41.902 42.059 0.004 0.000 0.941 56 L HN 0.178 nan 8.230 nan 0.000 0.451 57 E N -0.186 120.017 120.200 0.005 0.000 2.265 57 E HA -0.181 4.222 4.350 0.088 0.000 0.196 57 E C 1.954 178.562 176.600 0.013 0.000 0.996 57 E CA 1.648 58.054 56.400 0.010 0.000 0.832 57 E CB -0.070 29.634 29.700 0.007 0.000 0.756 57 E HN 0.579 nan 8.360 nan 0.000 0.491 58 T N -0.930 113.629 114.554 0.008 0.000 3.035 58 T HA -0.107 4.296 4.350 0.088 0.000 0.268 58 T C 0.732 175.444 174.700 0.019 0.000 1.109 58 T CA 0.853 62.959 62.100 0.011 0.000 1.119 58 T CB 0.139 69.009 68.868 0.004 0.000 0.900 58 T HN -0.039 nan 8.240 nan 0.000 0.503 59 E N 0.672 120.885 120.200 0.022 0.000 2.656 59 E HA 0.269 4.672 4.350 0.088 0.000 0.395 59 E C -2.782 173.846 176.600 0.047 0.000 1.028 59 E CA -1.449 54.979 56.400 0.046 0.000 0.728 59 E CB 0.785 30.506 29.700 0.034 0.000 1.577 59 E HN -0.038 nan 8.360 nan 0.000 0.384 60 P HA 0.039 nan 4.420 nan 0.000 0.223 60 P C -0.299 177.051 177.300 0.084 0.000 1.151 60 P CA 0.525 63.658 63.100 0.054 0.000 0.787 60 P CB 0.282 32.010 31.700 0.047 0.000 0.788 61 D N 0.238 120.723 120.400 0.142 0.000 2.312 61 D HA 0.189 4.881 4.640 0.088 0.000 0.252 61 D C 0.090 176.543 176.300 0.256 0.000 1.150 61 D CA 0.114 54.253 54.000 0.232 0.000 0.870 61 D CB 0.527 41.501 40.800 0.290 0.000 1.153 61 D HN 0.042 nan 8.370 nan 0.000 0.457 62 L N 4.644 125.986 121.223 0.197 0.000 2.262 62 L HA 0.484 4.877 4.340 0.088 0.000 0.288 62 L C -0.429 176.529 176.870 0.148 0.000 1.035 62 L CA -0.822 54.039 54.840 0.035 0.000 0.820 62 L CB -0.207 41.900 42.059 0.080 0.000 1.204 62 L HN 0.288 nan 8.230 nan 0.000 0.424 63 F N 1.959 121.890 119.950 -0.031 0.000 2.686 63 F HA 0.739 5.320 4.527 0.089 0.000 0.311 63 F C -1.218 174.558 175.800 -0.040 0.000 1.128 63 F CA -1.239 56.766 58.000 0.007 0.000 0.946 63 F CB 1.297 40.306 39.000 0.015 0.000 1.336 63 F HN 0.049 nan 8.300 nan 0.000 0.457 64 I N 2.079 122.779 120.570 0.217 0.000 2.433 64 I HA 0.579 4.802 4.170 0.088 0.000 0.292 64 I C -0.742 175.536 176.117 0.268 0.000 1.001 64 I CA -0.762 60.618 61.300 0.135 0.000 1.119 64 I CB 2.203 40.242 38.000 0.065 0.000 1.289 64 I HN 0.741 nan 8.210 nan 0.000 0.438 65 R N 6.752 127.404 120.500 0.252 0.000 2.538 65 R HA 0.675 5.068 4.340 0.088 0.000 0.292 65 R C -1.829 174.536 176.300 0.108 0.000 1.008 65 R CA -0.539 55.677 56.100 0.193 0.000 0.896 65 R CB 1.720 32.164 30.300 0.240 0.000 1.187 65 R HN 0.617 nan 8.270 nan 0.000 0.440 66 I N 3.195 123.806 120.570 0.068 0.000 2.378 66 I HA 0.316 4.538 4.170 0.088 0.000 0.291 66 I C -0.550 175.591 176.117 0.041 0.000 0.992 66 I CA -0.619 60.713 61.300 0.052 0.000 1.154 66 I CB 2.432 40.460 38.000 0.045 0.000 1.315 66 I HN 0.555 nan 8.210 nan 0.000 0.448 67 T N 6.927 121.502 114.554 0.035 0.000 2.892 67 T HA 0.354 4.756 4.350 0.088 0.000 0.311 67 T C -2.625 172.086 174.700 0.018 0.000 1.033 67 T CA -1.360 60.754 62.100 0.022 0.000 0.991 67 T CB 1.294 70.171 68.868 0.015 0.000 0.981 67 T HN 0.253 nan 8.240 nan 0.000 0.457 68 P HA 0.351 nan 4.420 nan 0.000 0.279 68 P C -0.713 176.591 177.300 0.005 0.000 1.239 68 P CA -0.648 62.465 63.100 0.022 0.000 0.789 68 P CB 0.816 32.537 31.700 0.036 0.000 0.933 69 K N 4.232 124.628 120.400 -0.008 0.000 2.624 69 K HA 0.254 4.626 4.320 0.088 0.000 0.200 69 K C -2.057 174.541 176.600 -0.003 0.000 1.036 69 K CA -1.652 54.629 56.287 -0.011 0.000 1.029 69 K CB 1.288 33.770 32.500 -0.030 0.000 1.317 69 K HN 0.205 nan 8.250 nan 0.000 0.555 70 P HA -0.267 nan 4.420 nan 0.000 0.215 70 P C 1.526 178.837 177.300 0.018 0.000 1.157 70 P CA 1.669 64.777 63.100 0.014 0.000 0.874 70 P CB 0.373 32.081 31.700 0.013 0.000 0.790 71 E N -0.034 120.177 120.200 0.018 0.000 2.160 71 E HA -0.270 4.133 4.350 0.088 0.000 0.195 71 E C 1.799 178.421 176.600 0.037 0.000 0.991 71 E CA 1.618 58.033 56.400 0.025 0.000 0.810 71 E CB -1.665 28.050 29.700 0.024 0.000 0.742 71 E HN 0.454 nan 8.360 nan 0.000 0.466 72 Q N -0.941 118.880 119.800 0.035 0.000 2.360 72 Q HA 0.273 4.666 4.340 0.088 0.000 0.202 72 Q C 0.043 176.081 176.000 0.064 0.000 0.915 72 Q CA 0.387 56.225 55.803 0.060 0.000 0.943 72 Q CB 0.462 29.232 28.738 0.054 0.000 1.064 72 Q HN 0.526 nan 8.270 nan 0.000 0.511 73 K N -0.398 120.024 120.400 0.037 0.000 3.096 73 K HA -0.158 4.215 4.320 0.088 0.000 0.266 73 K C -1.112 175.486 176.600 -0.005 0.000 1.043 73 K CA 0.155 56.465 56.287 0.038 0.000 0.758 73 K CB -1.932 30.612 32.500 0.074 0.000 1.260 73 K HN 0.040 nan 8.250 nan 0.000 0.481 74 V N 1.071 120.943 119.914 -0.070 0.000 2.680 74 V HA 0.547 4.719 4.120 0.088 0.000 0.309 74 V C -0.570 175.457 176.094 -0.112 0.000 1.052 74 V CA -0.981 61.200 62.300 -0.198 0.000 0.908 74 V CB 1.891 33.515 31.823 -0.332 0.000 1.001 74 V HN 0.243 nan 8.190 nan 0.000 0.431 75 L N 4.219 125.375 121.223 -0.111 0.000 2.349 75 L HA 0.615 5.008 4.340 0.088 0.000 0.278 75 L C -0.309 176.534 176.870 -0.046 0.000 0.996 75 L CA 0.167 54.991 54.840 -0.027 0.000 0.825 75 L CB 1.680 43.771 42.059 0.053 0.000 1.243 75 L HN 0.687 nan 8.230 nan 0.000 0.412 76 E N 4.888 125.075 120.200 -0.022 0.000 2.179 76 E HA 0.535 4.938 4.350 0.088 0.000 0.275 76 E C -1.231 175.385 176.600 0.026 0.000 0.945 76 E CA -0.594 55.800 56.400 -0.011 0.000 0.792 76 E CB 2.282 31.975 29.700 -0.012 0.000 1.125 76 E HN 0.461 nan 8.360 nan 0.000 0.397 77 I N 2.734 123.322 120.570 0.031 0.000 2.439 77 I HA 0.295 4.517 4.170 0.088 0.000 0.285 77 I C -0.298 175.836 176.117 0.028 0.000 1.021 77 I CA -0.299 61.022 61.300 0.036 0.000 1.091 77 I CB 1.492 39.511 38.000 0.031 0.000 1.242 77 I HN 0.277 nan 8.210 nan 0.000 0.439 78 R N 4.691 125.220 120.500 0.047 0.000 2.664 78 R HA 0.717 5.110 4.340 0.088 0.000 0.286 78 R C -1.562 174.724 176.300 -0.023 0.000 0.967 78 R CA -0.511 55.612 56.100 0.038 0.000 0.933 78 R CB 1.567 31.941 30.300 0.125 0.000 1.146 78 R HN 0.763 nan 8.270 nan 0.000 0.468 79 D N 0.155 120.468 120.400 -0.144 0.000 2.552 79 D HA 0.181 4.874 4.640 0.088 0.000 0.239 79 D C -0.787 175.222 176.300 -0.485 0.000 1.139 79 D CA -0.857 52.938 54.000 -0.342 0.000 0.914 79 D CB 2.007 42.641 40.800 -0.278 0.000 1.461 79 D HN 0.363 nan 8.370 nan 0.000 0.462 80 S N -0.530 114.706 115.700 -0.773 0.000 2.526 80 S HA 0.479 5.001 4.470 0.088 0.000 0.247 80 S C 0.922 175.293 174.600 -0.382 0.000 1.076 80 S CA -0.605 57.237 58.200 -0.596 0.000 1.105 80 S CB -0.277 62.457 63.200 -0.777 0.000 0.793 80 S HN 0.680 nan 8.310 nan 0.000 0.458 81 G N 1.337 109.938 108.800 -0.331 0.000 2.486 81 G HA2 0.371 4.383 3.960 0.088 0.000 0.272 81 G HA3 0.371 4.383 3.960 0.088 0.000 0.272 81 G C 0.715 175.512 174.900 -0.171 0.000 1.426 81 G CA -0.538 44.410 45.100 -0.252 0.000 1.058 81 G HN 0.445 nan 8.290 nan 0.000 0.531 82 I N -0.166 120.322 120.570 -0.136 0.000 2.756 82 I HA 0.179 4.402 4.170 0.088 0.000 0.262 82 I C 1.402 177.464 176.117 -0.091 0.000 1.225 82 I CA 1.487 62.730 61.300 -0.096 0.000 1.472 82 I CB -0.579 37.374 38.000 -0.077 0.000 1.094 82 I HN 0.971 nan 8.210 nan 0.000 0.454 83 G N 0.984 109.718 108.800 -0.110 0.000 2.855 83 G HA2 -0.261 3.752 3.960 0.088 0.000 0.352 83 G HA3 -0.261 3.752 3.960 0.088 0.000 0.352 83 G C -0.490 174.350 174.900 -0.099 0.000 1.415 83 G CA -0.171 44.872 45.100 -0.095 0.000 0.871 83 G HN 0.242 nan 8.290 nan 0.000 0.543 84 M N 1.140 120.687 119.600 -0.089 0.000 2.326 84 M HA 0.415 4.948 4.480 0.088 0.000 0.292 84 M C 0.764 177.028 176.300 -0.059 0.000 1.081 84 M CA -0.351 54.886 55.300 -0.105 0.000 0.919 84 M CB 2.501 34.997 32.600 -0.172 0.000 1.634 84 M HN 1.119 nan 8.290 nan 0.000 0.451 85 T N -1.397 113.120 114.554 -0.061 0.000 2.701 85 T HA 0.184 4.586 4.350 0.088 0.000 0.303 85 T C 1.058 175.675 174.700 -0.139 0.000 1.030 85 T CA -0.376 61.695 62.100 -0.047 0.000 1.010 85 T CB 1.128 69.964 68.868 -0.054 0.000 1.007 85 T HN 0.845 nan 8.240 nan 0.000 0.532 86 K N 0.411 120.642 120.400 -0.283 0.000 2.044 86 K HA -0.185 4.188 4.320 0.088 0.000 0.210 86 K C 2.449 178.870 176.600 -0.299 0.000 1.049 86 K CA 1.558 57.527 56.287 -0.529 0.000 0.927 86 K CB -0.936 31.002 32.500 -0.937 0.000 0.713 86 K HN 0.740 nan 8.250 nan 0.000 0.443 87 A N 1.039 123.733 122.820 -0.211 0.000 1.933 87 A HA -0.174 4.199 4.320 0.088 0.000 0.218 87 A C 1.810 179.302 177.584 -0.154 0.000 1.175 87 A CA 1.664 53.607 52.037 -0.157 0.000 0.628 87 A CB -0.391 18.549 19.000 -0.100 0.000 0.814 87 A HN 0.500 nan 8.150 nan 0.000 0.444 88 E N -0.225 119.884 120.200 -0.152 0.000 2.106 88 E HA -0.092 4.311 4.350 0.088 0.000 0.192 88 E C 1.910 178.372 176.600 -0.230 0.000 0.984 88 E CA 0.864 57.165 56.400 -0.165 0.000 0.806 88 E CB -0.244 29.367 29.700 -0.148 0.000 0.750 88 E HN 0.619 nan 8.360 nan 0.000 0.458 89 L N 0.707 121.785 121.223 -0.241 0.000 2.017 89 L HA -0.215 4.178 4.340 0.088 0.000 0.208 89 L C 2.436 179.105 176.870 -0.335 0.000 1.073 89 L CA 1.096 55.734 54.840 -0.336 0.000 0.745 89 L CB -0.377 41.573 42.059 -0.182 0.000 0.894 89 L HN 0.173 nan 8.230 nan 0.000 0.432 90 I N -0.175 120.278 120.570 -0.194 0.000 2.163 90 I HA -0.321 3.902 4.170 0.088 0.000 0.243 90 I C 2.327 178.375 176.117 -0.114 0.000 1.085 90 I CA 1.579 62.800 61.300 -0.131 0.000 1.347 90 I CB -0.376 37.437 38.000 -0.312 0.000 1.044 90 I HN 0.351 nan 8.210 nan 0.000 0.408 91 N N 1.060 119.678 118.700 -0.137 0.000 2.109 91 N HA -0.147 4.646 4.740 0.088 0.000 0.188 91 N C 1.590 177.027 175.510 -0.122 0.000 1.034 91 N CA 1.508 54.502 53.050 -0.092 0.000 0.846 91 N CB -0.124 38.313 38.487 -0.084 0.000 1.010 91 N HN 0.142 nan 8.380 nan 0.000 0.425 92 N N -0.004 118.571 118.700 -0.208 0.000 2.188 92 N HA -0.034 4.759 4.740 0.088 0.000 0.184 92 N C 1.380 176.709 175.510 -0.301 0.000 1.018 92 N CA 0.843 53.746 53.050 -0.246 0.000 0.858 92 N CB -0.115 38.181 38.487 -0.319 0.000 0.989 92 N HN 0.363 nan 8.380 nan 0.000 0.426 93 L N -1.654 119.294 121.223 -0.458 0.000 2.463 93 L HA 0.288 4.681 4.340 0.088 0.000 0.219 93 L C 1.845 178.711 176.870 -0.007 0.000 1.088 93 L CA 0.528 55.047 54.840 -0.536 0.000 0.849 93 L CB 0.053 41.215 42.059 -1.496 0.000 1.012 93 L HN 0.113 nan 8.230 nan 0.000 0.468 94 G N -1.479 107.255 108.800 -0.109 0.000 3.062 94 G HA2 0.109 4.121 3.960 0.088 0.000 0.228 94 G HA3 0.109 4.121 3.960 0.088 0.000 0.228 94 G C 1.083 176.138 174.900 0.259 0.000 1.094 94 G CA 0.418 45.552 45.100 0.056 0.000 0.782 94 G HN 0.115 nan 8.290 nan 0.000 0.541 95 T N 0.585 115.232 114.554 0.156 0.000 3.280 95 T HA 0.074 4.477 4.350 0.088 0.000 0.256 95 T C 2.266 177.031 174.700 0.108 0.000 0.995 95 T CA 0.492 62.674 62.100 0.137 0.000 1.144 95 T CB -0.114 68.805 68.868 0.085 0.000 1.140 95 T HN 0.258 nan 8.240 nan 0.000 0.423 96 I N 0.888 121.498 120.570 0.066 0.000 2.756 96 I HA 0.199 4.421 4.170 0.088 0.000 0.262 96 I C 2.228 178.392 176.117 0.078 0.000 1.225 96 I CA 1.015 62.345 61.300 0.049 0.000 1.472 96 I CB -0.376 37.627 38.000 0.005 0.000 1.094 96 I HN 0.136 nan 8.210 nan 0.000 0.454 97 A N 1.349 124.246 122.820 0.128 0.000 2.235 97 A HA 0.082 4.455 4.320 0.088 0.000 0.208 97 A C 2.460 180.110 177.584 0.110 0.000 1.172 97 A CA 1.278 53.412 52.037 0.161 0.000 0.786 97 A CB -0.713 18.480 19.000 0.322 0.000 0.804 97 A HN 0.537 nan 8.150 nan 0.000 0.479 98 K N 0.501 120.959 120.400 0.097 0.000 2.044 98 K HA -0.247 4.126 4.320 0.088 0.000 0.210 98 K C 2.387 179.030 176.600 0.072 0.000 1.049 98 K CA 2.534 58.867 56.287 0.076 0.000 0.927 98 K CB -1.532 31.015 32.500 0.079 0.000 0.713 98 K HN 0.971 nan 8.250 nan 0.000 0.443 99 S N -0.358 115.389 115.700 0.078 0.000 2.345 99 S HA 0.035 4.558 4.470 0.088 0.000 0.220 99 S C 2.501 177.173 174.600 0.120 0.000 1.031 99 S CA 1.306 59.556 58.200 0.084 0.000 0.996 99 S CB -0.965 62.277 63.200 0.070 0.000 0.882 99 S HN 0.760 nan 8.310 nan 0.000 0.445 100 G N 1.965 110.848 108.800 0.137 0.000 2.440 100 G HA2 -0.227 3.786 3.960 0.088 0.000 0.218 100 G HA3 -0.227 3.786 3.960 0.088 0.000 0.218 100 G C 1.776 176.804 174.900 0.212 0.000 1.154 100 G CA 1.909 47.135 45.100 0.210 0.000 0.767 100 G HN 0.753 nan 8.290 nan 0.000 0.552 101 T N -0.967 113.666 114.554 0.133 0.000 2.746 101 T HA -0.114 4.288 4.350 0.088 0.000 0.267 101 T C 2.154 176.900 174.700 0.077 0.000 1.039 101 T CA 2.032 64.193 62.100 0.101 0.000 1.142 101 T CB -0.340 68.522 68.868 -0.011 0.000 0.866 101 T HN 0.240 nan 8.240 nan 0.000 0.444 102 K N 1.274 121.712 120.400 0.063 0.000 2.002 102 K HA 0.149 4.522 4.320 0.088 0.000 0.209 102 K C 2.863 179.486 176.600 0.039 0.000 1.048 102 K CA 1.392 57.700 56.287 0.035 0.000 0.930 102 K CB -1.348 31.176 32.500 0.040 0.000 0.714 102 K HN 0.668 nan 8.250 nan 0.000 0.438 103 A N -0.320 122.571 122.820 0.118 0.000 1.908 103 A HA -0.069 4.304 4.320 0.088 0.000 0.218 103 A C 2.074 179.658 177.584 0.001 0.000 1.181 103 A CA 1.945 54.089 52.037 0.178 0.000 0.627 103 A CB -0.794 18.431 19.000 0.375 0.000 0.818 103 A HN 0.614 nan 8.150 nan 0.000 0.445 104 F N 0.290 120.010 119.950 -0.384 0.000 2.146 104 F HA -0.108 4.457 4.527 0.064 0.000 0.298 104 F C 2.233 177.741 175.800 -0.487 0.000 1.096 104 F CA 1.700 59.124 58.000 -0.960 0.000 1.275 104 F CB -0.388 38.188 39.000 -0.707 0.000 1.008 104 F HN 0.152 nan 8.300 nan 0.000 0.480 105 M N -0.188 119.187 119.600 -0.375 0.000 2.213 105 M HA -0.196 4.337 4.480 0.088 0.000 0.263 105 M C 1.980 178.090 176.300 -0.318 0.000 1.062 105 M CA 1.729 56.790 55.300 -0.399 0.000 1.105 105 M CB -0.536 31.941 32.600 -0.205 0.000 1.385 105 M HN 0.173 nan 8.290 nan 0.000 0.417 106 E N 0.523 120.597 120.200 -0.209 0.000 2.072 106 E HA -0.139 4.263 4.350 0.088 0.000 0.191 106 E C 2.138 178.644 176.600 -0.156 0.000 0.985 106 E CA 1.212 57.533 56.400 -0.132 0.000 0.801 106 E CB -0.155 29.515 29.700 -0.049 0.000 0.750 106 E HN 0.507 nan 8.360 nan 0.000 0.452 107 A N 1.294 123.983 122.820 -0.218 0.000 1.902 107 A HA -0.165 4.208 4.320 0.088 0.000 0.217 107 A C 2.197 179.620 177.584 -0.267 0.000 1.181 107 A CA 1.031 52.958 52.037 -0.183 0.000 0.623 107 A CB -0.659 18.261 19.000 -0.134 0.000 0.818 107 A HN 0.135 nan 8.150 nan 0.000 0.443 108 L N -0.554 120.373 121.223 -0.493 0.000 2.042 108 L HA -0.193 4.200 4.340 0.088 0.000 0.210 108 L C 2.867 179.592 176.870 -0.241 0.000 1.076 108 L CA 1.496 56.072 54.840 -0.440 0.000 0.749 108 L CB -0.510 41.182 42.059 -0.611 0.000 0.893 108 L HN 0.339 nan 8.230 nan 0.000 0.432 109 S N -0.303 115.272 115.700 -0.210 0.000 2.387 109 S HA -0.207 4.316 4.470 0.088 0.000 0.230 109 S C 1.969 176.517 174.600 -0.087 0.000 1.035 109 S CA 1.430 59.553 58.200 -0.128 0.000 1.014 109 S CB -0.210 62.927 63.200 -0.105 0.000 0.836 109 S HN 0.534 nan 8.310 nan 0.000 0.466 110 A N -0.403 122.368 122.820 -0.081 0.000 2.169 110 A HA 0.491 4.863 4.320 0.088 0.000 0.212 110 A C 1.572 179.138 177.584 -0.030 0.000 1.153 110 A CA 1.048 53.060 52.037 -0.042 0.000 0.756 110 A CB -0.287 18.699 19.000 -0.023 0.000 0.813 110 A HN 0.844 nan 8.150 nan 0.000 0.471 111 G N -2.421 106.351 108.800 -0.047 0.000 2.227 111 G HA2 0.240 4.253 3.960 0.088 0.000 0.168 111 G HA3 0.240 4.253 3.960 0.088 0.000 0.168 111 G C 0.371 175.265 174.900 -0.009 0.000 1.006 111 G CA -0.003 45.083 45.100 -0.022 0.000 0.684 111 G HN 1.357 nan 8.290 nan 0.000 0.489 112 A N 0.130 122.931 122.820 -0.032 0.000 2.520 112 A HA 0.489 4.862 4.320 0.088 0.000 0.235 112 A C 0.338 177.931 177.584 0.015 0.000 1.065 112 A CA 0.948 52.993 52.037 0.012 0.000 0.764 112 A CB 0.136 19.144 19.000 0.013 0.000 1.002 112 A HN 0.539 nan 8.150 nan 0.000 0.502 113 D N 1.051 121.503 120.400 0.086 0.000 2.389 113 D HA 0.259 4.951 4.640 0.088 0.000 0.247 113 D C 1.193 177.521 176.300 0.047 0.000 1.128 113 D CA -0.044 54.018 54.000 0.103 0.000 0.884 113 D CB 0.863 41.764 40.800 0.168 0.000 1.194 113 D HN 0.148 nan 8.370 nan 0.000 0.441 114 V N 2.770 122.568 119.914 -0.193 0.000 2.546 114 V HA -0.276 3.896 4.120 0.088 0.000 0.254 114 V C 2.265 178.307 176.094 -0.086 0.000 1.076 114 V CA 2.106 64.253 62.300 -0.255 0.000 1.087 114 V CB -0.809 30.422 31.823 -0.985 0.000 0.674 114 V HN 0.775 nan 8.190 nan 0.000 0.470 115 S N -0.540 115.124 115.700 -0.059 0.000 2.500 115 S HA -0.131 4.391 4.470 0.088 0.000 0.239 115 S C 1.680 176.316 174.600 0.059 0.000 0.989 115 S CA 1.207 59.428 58.200 0.037 0.000 0.951 115 S CB -0.567 62.704 63.200 0.119 0.000 0.759 115 S HN 0.606 nan 8.310 nan 0.000 0.523 116 M N 0.650 120.335 119.600 0.142 0.000 2.686 116 M HA 0.203 4.736 4.480 0.088 0.000 0.246 116 M C 1.895 178.233 176.300 0.064 0.000 1.096 116 M CA 0.467 55.886 55.300 0.198 0.000 1.076 116 M CB -0.545 32.297 32.600 0.405 0.000 1.504 116 M HN 0.406 nan 8.290 nan 0.000 0.524 117 I N 0.631 121.048 120.570 -0.256 0.000 2.248 117 I HA -0.243 3.980 4.170 0.088 0.000 0.248 117 I C 2.161 178.081 176.117 -0.328 0.000 1.107 117 I CA 1.681 62.480 61.300 -0.836 0.000 1.373 117 I CB -0.203 37.388 38.000 -0.681 0.000 1.055 117 I HN 0.312 nan 8.210 nan 0.000 0.418 118 G N -0.481 108.240 108.800 -0.132 0.000 2.422 118 G HA2 -0.247 3.766 3.960 0.088 0.000 0.218 118 G HA3 -0.247 3.766 3.960 0.088 0.000 0.218 118 G C 1.472 176.355 174.900 -0.029 0.000 1.140 118 G CA 0.414 45.478 45.100 -0.061 0.000 0.775 118 G HN 0.509 nan 8.290 nan 0.000 0.545 119 Q N -0.899 118.900 119.800 -0.001 0.000 2.437 119 Q HA 0.059 4.452 4.340 0.088 0.000 0.210 119 Q C 1.195 177.092 176.000 -0.172 0.000 0.972 119 Q CA 0.491 56.253 55.803 -0.068 0.000 0.903 119 Q CB -0.046 28.651 28.738 -0.069 0.000 0.967 119 Q HN 0.590 nan 8.270 nan 0.000 0.486 120 F N -1.116 118.764 119.950 -0.116 0.000 2.695 120 F HA 0.277 4.824 4.527 0.033 0.000 0.303 120 F C 1.394 177.156 175.800 -0.063 0.000 1.091 120 F CA 0.397 58.354 58.000 -0.073 0.000 1.300 120 F CB 0.817 39.777 39.000 -0.067 0.000 1.071 120 F HN 0.060 nan 8.300 nan 0.000 0.578 121 G N 0.636 109.469 108.800 0.055 0.000 2.143 121 G HA2 -0.264 3.749 3.960 0.088 0.000 0.249 121 G HA3 -0.264 3.749 3.960 0.088 0.000 0.249 121 G C 0.573 175.513 174.900 0.067 0.000 0.981 121 G CA 0.500 45.621 45.100 0.035 0.000 0.665 121 G HN 0.635 nan 8.290 nan 0.000 0.528 122 V N -2.692 117.263 119.914 0.068 0.000 3.078 122 V HA 0.693 4.865 4.120 0.088 0.000 0.344 122 V C 1.894 178.075 176.094 0.145 0.000 1.409 122 V CA 0.995 63.405 62.300 0.183 0.000 1.146 122 V CB 0.065 32.025 31.823 0.229 0.000 1.126 122 V HN 0.872 nan 8.190 nan 0.000 0.513 123 G N 0.794 109.607 108.800 0.021 0.000 2.499 123 G HA2 -0.309 3.704 3.960 0.088 0.000 0.221 123 G HA3 -0.309 3.704 3.960 0.088 0.000 0.221 123 G C 1.119 176.025 174.900 0.009 0.000 1.109 123 G CA 1.315 46.408 45.100 -0.013 0.000 0.749 123 G HN 0.649 nan 8.290 nan 0.000 0.568 124 F N 0.999 120.839 119.950 -0.184 0.000 2.161 124 F HA -0.120 4.455 4.527 0.081 0.000 0.300 124 F C 2.122 177.736 175.800 -0.310 0.000 1.089 124 F CA 1.036 58.836 58.000 -0.334 0.000 1.282 124 F CB -0.260 38.381 39.000 -0.598 0.000 1.010 124 F HN 0.257 nan 8.300 nan 0.000 0.485 125 Y N 0.297 120.555 120.300 -0.070 0.000 2.583 125 Y HA -0.057 4.546 4.550 0.088 0.000 0.293 125 Y C 2.720 178.598 175.900 -0.037 0.000 1.157 125 Y CA 0.682 58.732 58.100 -0.083 0.000 1.315 125 Y CB -0.921 37.627 38.460 0.148 0.000 1.021 125 Y HN 0.219 nan 8.280 nan 0.000 0.536 126 S N 0.672 116.384 115.700 0.019 0.000 2.469 126 S HA -0.191 4.332 4.470 0.088 0.000 0.238 126 S C 1.825 176.400 174.600 -0.041 0.000 0.998 126 S CA 1.163 59.381 58.200 0.030 0.000 0.957 126 S CB -0.983 62.233 63.200 0.027 0.000 0.764 126 S HN 0.584 nan 8.310 nan 0.000 0.514 127 L N -1.747 119.329 121.223 -0.245 0.000 2.261 127 L HA 0.244 4.636 4.340 0.088 0.000 0.216 127 L C 1.845 178.452 176.870 -0.439 0.000 1.114 127 L CA 1.387 55.987 54.840 -0.400 0.000 0.777 127 L CB -1.439 40.259 42.059 -0.601 0.000 0.910 127 L HN 0.185 nan 8.230 nan 0.000 0.440 128 F N -0.236 119.634 119.950 -0.134 0.000 2.771 128 F HA 0.088 4.665 4.527 0.083 0.000 0.299 128 F C 1.935 177.691 175.800 -0.074 0.000 1.177 128 F CA 0.290 58.238 58.000 -0.086 0.000 1.450 128 F CB -0.323 38.654 39.000 -0.037 0.000 1.114 128 F HN 0.086 nan 8.300 nan 0.000 0.587 129 L N -0.478 120.770 121.223 0.042 0.000 2.141 129 L HA -0.147 4.246 4.340 0.088 0.000 0.209 129 L C 2.161 178.997 176.870 -0.056 0.000 1.094 129 L CA 1.101 55.960 54.840 0.032 0.000 0.763 129 L CB -0.491 41.608 42.059 0.066 0.000 0.908 129 L HN 0.203 nan 8.230 nan 0.000 0.437 130 V N -4.929 114.831 119.914 -0.256 0.000 3.645 130 V HA 0.508 4.681 4.120 0.088 0.000 0.275 130 V C 0.666 176.640 176.094 -0.201 0.000 1.356 130 V CA 0.049 62.169 62.300 -0.300 0.000 1.051 130 V CB 0.011 31.396 31.823 -0.729 0.000 0.828 130 V HN 0.119 nan 8.190 nan 0.000 0.441 131 A N 1.584 124.296 122.820 -0.180 0.000 2.374 131 A HA 0.729 5.102 4.320 0.088 0.000 0.317 131 A C 0.105 177.759 177.584 0.116 0.000 1.094 131 A CA 0.188 52.182 52.037 -0.072 0.000 0.765 131 A CB 1.567 20.455 19.000 -0.186 0.000 1.268 131 A HN 0.405 nan 8.150 nan 0.000 0.438 132 D N 0.077 120.580 120.400 0.172 0.000 2.369 132 D HA 0.181 4.873 4.640 0.088 0.000 0.211 132 D C 0.418 176.902 176.300 0.306 0.000 1.077 132 D CA 0.076 54.226 54.000 0.249 0.000 0.842 132 D CB 0.228 41.111 40.800 0.139 0.000 0.947 132 D HN 0.558 nan 8.370 nan 0.000 0.509 133 R N -0.719 119.957 120.500 0.292 0.000 2.634 133 R HA 0.567 4.960 4.340 0.088 0.000 0.263 133 R C -2.501 174.002 176.300 0.338 0.000 1.060 133 R CA -0.914 55.353 56.100 0.279 0.000 0.898 133 R CB 1.960 32.275 30.300 0.025 0.000 1.253 133 R HN -0.070 nan 8.270 nan 0.000 0.461 134 V N 2.910 123.022 119.914 0.330 0.000 2.888 134 V HA 0.471 4.644 4.120 0.088 0.000 0.309 134 V C -1.646 174.709 176.094 0.435 0.000 1.114 134 V CA -0.440 62.066 62.300 0.344 0.000 0.940 134 V CB 2.447 34.345 31.823 0.126 0.000 1.021 134 V HN 0.908 nan 8.190 nan 0.000 0.426 135 Q N 3.923 123.995 119.800 0.453 0.000 2.322 135 Q HA 0.638 5.031 4.340 0.088 0.000 0.265 135 Q C -1.261 174.960 176.000 0.369 0.000 0.985 135 Q CA -0.649 55.405 55.803 0.418 0.000 0.849 135 Q CB 2.522 31.487 28.738 0.378 0.000 1.274 135 Q HN 0.646 nan 8.270 nan 0.000 0.449 136 V N 5.010 125.198 119.914 0.456 0.000 2.350 136 V HA 0.364 4.537 4.120 0.088 0.000 0.276 136 V C -0.260 175.962 176.094 0.213 0.000 1.028 136 V CA -0.351 62.109 62.300 0.267 0.000 0.860 136 V CB 0.748 32.643 31.823 0.119 0.000 0.990 136 V HN 0.647 nan 8.190 nan 0.000 0.453 137 I N 4.371 125.024 120.570 0.139 0.000 2.354 137 I HA 0.548 4.771 4.170 0.088 0.000 0.292 137 I C 0.188 176.348 176.117 0.072 0.000 0.989 137 I CA 0.263 61.637 61.300 0.124 0.000 1.188 137 I CB 1.758 39.821 38.000 0.104 0.000 1.342 137 I HN 0.597 nan 8.210 nan 0.000 0.457 138 S N 5.007 120.756 115.700 0.081 0.000 2.546 138 S HA 0.665 5.188 4.470 0.088 0.000 0.274 138 S C -1.162 173.471 174.600 0.055 0.000 1.121 138 S CA -0.692 57.527 58.200 0.032 0.000 0.887 138 S CB 1.500 64.691 63.200 -0.014 0.000 1.094 138 S HN 0.506 nan 8.310 nan 0.000 0.474 139 K N 1.965 122.377 120.400 0.020 0.000 2.640 139 K HA 0.536 4.909 4.320 0.088 0.000 0.245 139 K C -0.780 175.821 176.600 0.002 0.000 0.962 139 K CA -0.289 56.014 56.287 0.027 0.000 0.896 139 K CB 1.551 34.061 32.500 0.016 0.000 1.147 139 K HN 0.479 nan 8.250 nan 0.000 0.445 140 S N 3.021 118.729 115.700 0.014 0.000 2.616 140 S HA 0.277 4.800 4.470 0.088 0.000 0.277 140 S C 0.587 175.189 174.600 0.004 0.000 1.234 140 S CA -0.530 57.666 58.200 -0.007 0.000 1.028 140 S CB 0.677 63.871 63.200 -0.010 0.000 0.988 140 S HN 0.648 nan 8.310 nan 0.000 0.522 141 N N 2.285 120.982 118.700 -0.006 0.000 2.443 141 N HA -0.056 4.737 4.740 0.088 0.000 0.184 141 N C 0.268 175.784 175.510 0.010 0.000 1.037 141 N CA 0.860 53.911 53.050 0.001 0.000 0.896 141 N CB -0.153 38.332 38.487 -0.004 0.000 0.959 141 N HN 0.615 nan 8.380 nan 0.000 0.442 142 D N -0.420 119.987 120.400 0.010 0.000 2.349 142 D HA 0.076 4.769 4.640 0.088 0.000 0.214 142 D C -0.135 176.185 176.300 0.034 0.000 1.063 142 D CA 0.335 54.345 54.000 0.015 0.000 0.847 142 D CB 0.688 41.491 40.800 0.004 0.000 0.933 142 D HN 0.132 nan 8.370 nan 0.000 0.513 143 D N -0.313 120.120 120.400 0.054 0.000 2.677 143 D HA 0.109 4.802 4.640 0.088 0.000 0.298 143 D C -0.468 175.900 176.300 0.113 0.000 1.250 143 D CA -0.429 53.633 54.000 0.104 0.000 0.888 143 D CB 1.616 42.496 40.800 0.134 0.000 1.397 143 D HN -0.344 nan 8.370 nan 0.000 0.461 144 E N 0.260 120.555 120.200 0.157 0.000 2.391 144 E HA 0.091 4.494 4.350 0.088 0.000 0.255 144 E C -0.141 176.484 176.600 0.042 0.000 1.187 144 E CA -0.196 56.231 56.400 0.044 0.000 0.941 144 E CB 0.362 30.016 29.700 -0.076 0.000 1.010 144 E HN 0.332 nan 8.360 nan 0.000 0.458 145 Q N 0.622 120.375 119.800 -0.077 0.000 2.304 145 Q HA 0.172 4.565 4.340 0.088 0.000 0.260 145 Q C -1.433 174.457 176.000 -0.185 0.000 0.965 145 Q CA 0.133 55.911 55.803 -0.041 0.000 0.898 145 Q CB 0.333 29.049 28.738 -0.035 0.000 1.196 145 Q HN 0.349 nan 8.270 nan 0.000 0.402 146 Y N 2.521 122.853 120.300 0.054 0.000 2.570 146 Y HA 0.532 5.135 4.550 0.090 0.000 0.345 146 Y C -0.522 175.445 175.900 0.112 0.000 1.014 146 Y CA -0.919 57.231 58.100 0.084 0.000 1.063 146 Y CB 1.718 40.230 38.460 0.088 0.000 1.272 146 Y HN 0.484 nan 8.280 nan 0.000 0.477 147 I N 1.464 122.232 120.570 0.330 0.000 2.418 147 I HA 0.197 4.420 4.170 0.088 0.000 0.287 147 I C -1.327 175.016 176.117 0.377 0.000 1.008 147 I CA -0.492 60.984 61.300 0.293 0.000 1.104 147 I CB 1.269 39.399 38.000 0.217 0.000 1.264 147 I HN 0.562 nan 8.210 nan 0.000 0.438 148 W N 7.417 128.814 121.300 0.160 0.000 2.433 148 W HA 0.553 5.264 4.660 0.086 0.000 0.315 148 W C -0.535 176.107 176.519 0.205 0.000 1.087 148 W CA -0.277 57.168 57.345 0.166 0.000 1.205 148 W CB 1.158 30.642 29.460 0.039 0.000 1.288 148 W HN 0.451 nan 8.180 nan 0.000 0.504 149 E N 4.242 124.367 120.200 -0.124 0.000 2.272 149 E HA 0.511 4.914 4.350 0.088 0.000 0.269 149 E C -1.564 174.834 176.600 -0.337 0.000 0.877 149 E CA -0.676 55.676 56.400 -0.080 0.000 0.755 149 E CB 2.064 31.790 29.700 0.042 0.000 1.192 149 E HN 0.281 nan 8.360 nan 0.000 0.422 150 S N 2.426 118.062 115.700 -0.106 0.000 2.546 150 S HA 0.359 4.882 4.470 0.088 0.000 0.274 150 S C -1.065 173.690 174.600 0.258 0.000 1.121 150 S CA -0.769 57.479 58.200 0.079 0.000 0.887 150 S CB 0.842 64.192 63.200 0.250 0.000 1.094 150 S HN 0.629 nan 8.310 nan 0.000 0.474 151 N N 2.340 121.153 118.700 0.189 0.000 2.416 151 N HA 0.364 5.157 4.740 0.088 0.000 0.267 151 N C 0.538 176.049 175.510 0.002 0.000 1.294 151 N CA 0.223 53.367 53.050 0.157 0.000 0.891 151 N CB 0.256 38.777 38.487 0.057 0.000 1.238 151 N HN 1.292 nan 8.380 nan 0.000 0.508 152 A N -1.911 120.821 122.820 -0.148 0.000 3.153 152 A HA -0.103 4.270 4.320 0.088 0.000 0.265 152 A C 0.945 178.325 177.584 -0.341 0.000 1.212 152 A CA 1.103 52.752 52.037 -0.646 0.000 1.018 152 A CB -2.125 16.204 19.000 -1.118 0.000 1.130 152 A HN 0.780 nan 8.150 nan 0.000 0.873 153 G N -2.035 106.691 108.800 -0.122 0.000 2.543 153 G HA2 0.534 4.547 3.960 0.088 0.000 0.290 153 G HA3 0.534 4.547 3.960 0.088 0.000 0.290 153 G C 1.149 176.070 174.900 0.035 0.000 1.310 153 G CA 0.047 45.117 45.100 -0.050 0.000 1.025 153 G HN 1.349 nan 8.290 nan 0.000 0.502 154 G N -1.050 107.807 108.800 0.095 0.000 2.744 154 G HA2 0.290 4.302 3.960 0.088 0.000 0.211 154 G HA3 0.290 4.302 3.960 0.088 0.000 0.211 154 G C 0.786 175.943 174.900 0.428 0.000 1.143 154 G CA 1.213 46.444 45.100 0.218 0.000 0.788 154 G HN 1.026 nan 8.290 nan 0.000 0.534 155 S N -0.438 115.467 115.700 0.341 0.000 2.568 155 S HA 0.809 5.332 4.470 0.088 0.000 0.293 155 S C -0.755 173.976 174.600 0.218 0.000 1.089 155 S CA -1.085 57.220 58.200 0.176 0.000 0.945 155 S CB 2.065 65.262 63.200 -0.005 0.000 1.077 155 S HN 0.460 nan 8.310 nan 0.000 0.485 156 F N -0.881 119.000 119.950 -0.116 0.000 2.620 156 F HA 0.904 5.483 4.527 0.087 0.000 0.320 156 F C -0.308 175.385 175.800 -0.179 0.000 1.069 156 F CA -0.836 56.985 58.000 -0.297 0.000 0.953 156 F CB 1.269 39.773 39.000 -0.827 0.000 1.322 156 F HN 0.753 nan 8.300 nan 0.000 0.479 157 T N -0.703 113.850 114.554 -0.001 0.000 2.932 157 T HA 0.818 5.221 4.350 0.088 0.000 0.289 157 T C -1.298 173.528 174.700 0.210 0.000 1.039 157 T CA -0.833 61.311 62.100 0.073 0.000 1.024 157 T CB 1.717 70.606 68.868 0.034 0.000 1.090 157 T HN 0.716 nan 8.240 nan 0.000 0.496 158 V N 1.652 121.757 119.914 0.320 0.000 2.638 158 V HA 0.692 4.865 4.120 0.088 0.000 0.306 158 V C -0.435 175.858 176.094 0.333 0.000 1.052 158 V CA -0.629 61.886 62.300 0.358 0.000 0.885 158 V CB 2.140 34.178 31.823 0.358 0.000 0.999 158 V HN 1.210 nan 8.190 nan 0.000 0.424 159 T N 4.972 119.738 114.554 0.353 0.000 2.921 159 T HA 0.467 4.869 4.350 0.088 0.000 0.297 159 T C -0.675 174.184 174.700 0.265 0.000 1.013 159 T CA -0.464 61.800 62.100 0.274 0.000 0.990 159 T CB 1.715 70.680 68.868 0.163 0.000 1.023 159 T HN 0.523 nan 8.240 nan 0.000 0.447 160 L N 3.089 124.380 121.223 0.114 0.000 2.499 160 L HA 0.241 4.634 4.340 0.088 0.000 0.273 160 L C 0.165 176.933 176.870 -0.171 0.000 1.195 160 L CA 0.214 54.850 54.840 -0.340 0.000 0.882 160 L CB 0.244 42.158 42.059 -0.241 0.000 1.133 160 L HN 0.539 nan 8.230 nan 0.000 0.483 161 D N 4.516 124.783 120.400 -0.222 0.000 2.365 161 D HA 0.108 4.800 4.640 0.088 0.000 0.237 161 D C -0.136 176.127 176.300 -0.062 0.000 1.190 161 D CA 0.203 54.157 54.000 -0.077 0.000 0.867 161 D CB 0.499 41.273 40.800 -0.045 0.000 1.050 161 D HN 0.700 nan 8.370 nan 0.000 0.491 162 E N 2.237 122.421 120.200 -0.027 0.000 2.734 162 E HA 0.073 4.476 4.350 0.088 0.000 0.211 162 E C 1.032 177.634 176.600 0.005 0.000 0.991 162 E CA -0.033 56.357 56.400 -0.016 0.000 1.065 162 E CB 0.939 30.630 29.700 -0.015 0.000 1.047 162 E HN 0.397 nan 8.360 nan 0.000 0.470 163 V N -3.521 116.403 119.914 0.016 0.000 3.426 163 V HA 0.299 4.471 4.120 0.088 0.000 0.271 163 V C 0.349 176.464 176.094 0.036 0.000 1.530 163 V CA -0.411 61.906 62.300 0.030 0.000 1.021 163 V CB 0.327 32.175 31.823 0.042 0.000 0.824 163 V HN 0.005 nan 8.190 nan 0.000 0.432 164 N N 2.334 121.055 118.700 0.036 0.000 2.459 164 N HA 0.324 5.117 4.740 0.088 0.000 0.288 164 N C -0.389 175.138 175.510 0.030 0.000 1.186 164 N CA -0.322 52.752 53.050 0.040 0.000 0.917 164 N CB 1.385 39.904 38.487 0.053 0.000 1.219 164 N HN 0.713 nan 8.380 nan 0.000 0.525 165 E N 0.664 120.882 120.200 0.031 0.000 2.437 165 E HA -0.003 4.399 4.350 0.088 0.000 0.263 165 E C -0.437 176.179 176.600 0.027 0.000 1.030 165 E CA -0.161 56.255 56.400 0.027 0.000 0.934 165 E CB 0.591 30.308 29.700 0.029 0.000 0.943 165 E HN 0.145 nan 8.360 nan 0.000 0.444 166 R N 2.566 123.079 120.500 0.022 0.000 2.537 166 R HA 0.249 4.642 4.340 0.088 0.000 0.280 166 R C 0.040 176.359 176.300 0.032 0.000 1.058 166 R CA -0.142 55.971 56.100 0.021 0.000 1.057 166 R CB -0.039 30.270 30.300 0.016 0.000 0.973 166 R HN 0.575 nan 8.270 nan 0.000 0.438 167 I N 1.155 121.744 120.570 0.031 0.000 2.385 167 I HA 0.138 4.361 4.170 0.088 0.000 0.294 167 I C 1.655 177.791 176.117 0.031 0.000 0.988 167 I CA -0.137 61.187 61.300 0.040 0.000 1.265 167 I CB 1.820 39.836 38.000 0.027 0.000 1.388 167 I HN 0.686 nan 8.210 nan 0.000 0.480 168 G N 5.376 114.201 108.800 0.042 0.000 2.394 168 G HA2 -0.041 3.972 3.960 0.088 0.000 0.214 168 G HA3 -0.041 3.972 3.960 0.088 0.000 0.214 168 G C 0.690 175.596 174.900 0.010 0.000 1.176 168 G CA 0.390 45.508 45.100 0.030 0.000 0.786 168 G HN 0.594 nan 8.290 nan 0.000 0.533 169 R N -1.760 118.736 120.500 -0.007 0.000 2.604 169 R HA 0.507 4.900 4.340 0.088 0.000 0.261 169 R C -0.356 175.898 176.300 -0.076 0.000 1.080 169 R CA 0.286 56.364 56.100 -0.035 0.000 0.917 169 R CB 0.880 31.154 30.300 -0.044 0.000 1.252 169 R HN 0.772 nan 8.270 nan 0.000 0.456 170 G N 0.840 109.591 108.800 -0.082 0.000 2.280 170 G HA2 0.013 4.025 3.960 0.088 0.000 0.277 170 G HA3 0.013 4.025 3.960 0.088 0.000 0.277 170 G C -1.462 173.386 174.900 -0.087 0.000 1.288 170 G CA -0.340 44.687 45.100 -0.122 0.000 1.075 170 G HN 0.619 nan 8.290 nan 0.000 0.480 171 T N 0.144 114.639 114.554 -0.098 0.000 2.956 171 T HA 0.647 5.050 4.350 0.088 0.000 0.312 171 T C -0.592 174.086 174.700 -0.038 0.000 1.151 171 T CA -0.347 61.714 62.100 -0.066 0.000 1.024 171 T CB 1.594 70.400 68.868 -0.103 0.000 1.140 171 T HN 0.659 nan 8.240 nan 0.000 0.473 172 I N 2.806 123.377 120.570 0.002 0.000 2.406 172 I HA 0.401 4.624 4.170 0.088 0.000 0.290 172 I C -1.100 175.043 176.117 0.043 0.000 0.999 172 I CA -0.931 60.383 61.300 0.024 0.000 1.124 172 I CB 1.690 39.714 38.000 0.041 0.000 1.289 172 I HN 0.293 nan 8.210 nan 0.000 0.441 173 L N 6.900 128.149 121.223 0.042 0.000 2.257 173 L HA 0.396 4.789 4.340 0.088 0.000 0.290 173 L C 0.192 177.083 176.870 0.035 0.000 1.044 173 L CA 0.003 54.885 54.840 0.071 0.000 0.810 173 L CB 0.843 42.947 42.059 0.076 0.000 1.193 173 L HN 0.470 nan 8.230 nan 0.000 0.425 174 R N 5.148 125.672 120.500 0.039 0.000 2.239 174 R HA 0.510 4.902 4.340 0.088 0.000 0.332 174 R C -1.392 174.825 176.300 -0.138 0.000 0.988 174 R CA -0.509 55.542 56.100 -0.081 0.000 0.859 174 R CB 0.456 30.710 30.300 -0.077 0.000 1.148 174 R HN 0.578 nan 8.270 nan 0.000 0.482 175 L N 5.719 126.826 121.223 -0.194 0.000 2.275 175 L HA 0.396 4.788 4.340 0.088 0.000 0.288 175 L C -0.687 176.032 176.870 -0.251 0.000 1.046 175 L CA -0.670 54.080 54.840 -0.149 0.000 0.805 175 L CB 1.008 42.979 42.059 -0.148 0.000 1.193 175 L HN 0.571 nan 8.230 nan 0.000 0.426 176 F N 3.937 123.875 119.950 -0.020 0.000 2.335 176 F HA 0.333 4.911 4.527 0.086 0.000 0.365 176 F C 0.498 176.290 175.800 -0.014 0.000 1.122 176 F CA -0.411 57.592 58.000 0.004 0.000 1.151 176 F CB 0.502 39.520 39.000 0.030 0.000 1.282 176 F HN 0.252 nan 8.300 nan 0.000 0.513 177 L N 3.983 125.254 121.223 0.080 0.000 2.456 177 L HA 0.137 4.530 4.340 0.088 0.000 0.272 177 L C 0.628 177.543 176.870 0.075 0.000 1.189 177 L CA -0.360 54.504 54.840 0.040 0.000 0.846 177 L CB 0.430 42.509 42.059 0.033 0.000 1.111 177 L HN 0.533 nan 8.230 nan 0.000 0.475 178 K N 1.482 121.913 120.400 0.053 0.000 2.319 178 K HA -0.024 4.349 4.320 0.088 0.000 0.265 178 K C 0.464 177.098 176.600 0.057 0.000 1.000 178 K CA -0.538 55.785 56.287 0.061 0.000 0.943 178 K CB 0.586 33.117 32.500 0.053 0.000 0.950 178 K HN 0.467 nan 8.250 nan 0.000 0.485 179 D N 1.460 121.891 120.400 0.051 0.000 2.263 179 D HA -0.146 4.547 4.640 0.088 0.000 0.208 179 D C 0.916 177.237 176.300 0.036 0.000 0.971 179 D CA 1.277 55.302 54.000 0.042 0.000 0.867 179 D CB 0.031 40.853 40.800 0.036 0.000 0.929 179 D HN 0.584 nan 8.370 nan 0.000 0.492 180 D N -0.591 119.832 120.400 0.039 0.000 2.368 180 D HA -0.049 4.644 4.640 0.088 0.000 0.218 180 D C 0.601 176.926 176.300 0.043 0.000 1.112 180 D CA 0.107 54.127 54.000 0.033 0.000 0.834 180 D CB 0.136 40.955 40.800 0.032 0.000 0.953 180 D HN 0.015 nan 8.370 nan 0.000 0.505 181 Q N 0.492 120.330 119.800 0.063 0.000 2.141 181 Q HA 0.274 4.666 4.340 0.088 0.000 0.248 181 Q C 1.604 177.661 176.000 0.095 0.000 0.834 181 Q CA -0.138 55.734 55.803 0.116 0.000 1.096 181 Q CB 1.000 29.847 28.738 0.182 0.000 1.189 181 Q HN 0.362 nan 8.270 nan 0.000 0.471 182 L N 0.682 121.920 121.223 0.025 0.000 2.622 182 L HA -0.113 4.279 4.340 0.088 0.000 0.233 182 L C 2.105 178.946 176.870 -0.049 0.000 1.156 182 L CA 0.827 55.676 54.840 0.015 0.000 0.866 182 L CB -0.321 41.745 42.059 0.012 0.000 0.980 182 L HN 0.337 nan 8.230 nan 0.000 0.448 183 E N 0.012 120.105 120.200 -0.177 0.000 2.265 183 E HA -0.245 4.158 4.350 0.088 0.000 0.196 183 E C 1.266 177.677 176.600 -0.316 0.000 0.996 183 E CA 1.220 57.446 56.400 -0.290 0.000 0.832 183 E CB -0.378 29.058 29.700 -0.441 0.000 0.756 183 E HN 0.552 nan 8.360 nan 0.000 0.491 184 Y N 0.766 121.107 120.300 0.067 0.000 2.553 184 Y HA 0.146 4.750 4.550 0.090 0.000 0.303 184 Y C 1.652 177.598 175.900 0.077 0.000 1.194 184 Y CA 0.101 58.266 58.100 0.107 0.000 1.305 184 Y CB 0.157 38.727 38.460 0.184 0.000 1.045 184 Y HN 0.031 nan 8.280 nan 0.000 0.514 185 L N -0.446 120.841 121.223 0.107 0.000 2.529 185 L HA 0.063 4.456 4.340 0.088 0.000 0.223 185 L C 0.338 177.234 176.870 0.044 0.000 1.113 185 L CA 0.344 55.227 54.840 0.071 0.000 0.861 185 L CB 0.008 42.091 42.059 0.040 0.000 1.012 185 L HN 0.121 nan 8.230 nan 0.000 0.461 186 E N 0.669 120.882 120.200 0.022 0.000 2.289 186 E HA -0.022 4.381 4.350 0.088 0.000 0.278 186 E C 0.579 177.193 176.600 0.023 0.000 1.032 186 E CA -0.154 56.251 56.400 0.008 0.000 0.854 186 E CB 1.427 31.114 29.700 -0.022 0.000 1.046 186 E HN 0.105 nan 8.360 nan 0.000 0.409 187 E N 2.839 123.050 120.200 0.018 0.000 2.070 187 E HA -0.315 4.087 4.350 0.088 0.000 0.197 187 E C 1.926 178.537 176.600 0.018 0.000 1.004 187 E CA 1.701 58.113 56.400 0.020 0.000 0.805 187 E CB 0.191 29.897 29.700 0.011 0.000 0.744 187 E HN 0.203 nan 8.360 nan 0.000 0.451 188 K N 0.294 120.699 120.400 0.008 0.000 2.057 188 K HA -0.151 4.221 4.320 0.088 0.000 0.207 188 K C 2.196 178.803 176.600 0.012 0.000 1.049 188 K CA 1.596 57.886 56.287 0.005 0.000 0.931 188 K CB -0.439 32.059 32.500 -0.003 0.000 0.714 188 K HN 0.202 nan 8.250 nan 0.000 0.440 189 R N 0.657 121.163 120.500 0.010 0.000 2.073 189 R HA 0.116 4.509 4.340 0.088 0.000 0.234 189 R C 2.289 178.637 176.300 0.081 0.000 1.134 189 R CA 2.185 58.297 56.100 0.021 0.000 0.952 189 R CB -0.789 29.487 30.300 -0.041 0.000 0.850 189 R HN 0.520 nan 8.270 nan 0.000 0.433 190 I N 0.664 121.291 120.570 0.095 0.000 2.163 190 I HA -0.327 3.896 4.170 0.088 0.000 0.243 190 I C 2.151 178.306 176.117 0.062 0.000 1.085 190 I CA 1.716 63.082 61.300 0.110 0.000 1.347 190 I CB -0.314 37.745 38.000 0.098 0.000 1.044 190 I HN 0.187 nan 8.210 nan 0.000 0.408 191 K N 0.407 120.830 120.400 0.038 0.000 2.097 191 K HA -0.239 4.134 4.320 0.088 0.000 0.206 191 K C 2.058 178.666 176.600 0.014 0.000 1.049 191 K CA 1.521 57.819 56.287 0.018 0.000 0.933 191 K CB -0.214 32.291 32.500 0.008 0.000 0.717 191 K HN 0.410 nan 8.250 nan 0.000 0.442 192 E N 1.057 121.271 120.200 0.023 0.000 2.072 192 E HA -0.158 4.244 4.350 0.088 0.000 0.191 192 E C 1.866 178.483 176.600 0.029 0.000 0.985 192 E CA 1.007 57.417 56.400 0.017 0.000 0.801 192 E CB 0.165 29.879 29.700 0.024 0.000 0.750 192 E HN 0.009 nan 8.360 nan 0.000 0.452 193 V N 1.289 121.244 119.914 0.069 0.000 2.358 193 V HA -0.242 3.930 4.120 0.088 0.000 0.246 193 V C 2.406 178.534 176.094 0.057 0.000 1.047 193 V CA 1.578 63.937 62.300 0.099 0.000 1.035 193 V CB -0.393 31.509 31.823 0.131 0.000 0.658 193 V HN 0.336 nan 8.190 nan 0.000 0.452 194 I N -0.261 120.320 120.570 0.017 0.000 2.179 194 I HA -0.258 3.965 4.170 0.088 0.000 0.242 194 I C 2.527 178.631 176.117 -0.022 0.000 1.088 194 I CA 1.679 62.976 61.300 -0.005 0.000 1.357 194 I CB -0.408 37.587 38.000 -0.009 0.000 1.051 194 I HN 0.246 nan 8.210 nan 0.000 0.409 195 K N 0.550 120.929 120.400 -0.035 0.000 2.147 195 K HA -0.177 4.196 4.320 0.088 0.000 0.205 195 K C 2.589 179.129 176.600 -0.100 0.000 1.049 195 K CA 1.524 57.771 56.287 -0.066 0.000 0.936 195 K CB -0.283 32.183 32.500 -0.057 0.000 0.722 195 K HN 0.345 nan 8.250 nan 0.000 0.446 196 R N 0.896 121.327 120.500 -0.116 0.000 2.062 196 R HA -0.058 4.334 4.340 0.088 0.000 0.229 196 R C 1.712 177.807 176.300 -0.341 0.000 1.128 196 R CA 1.559 57.503 56.100 -0.260 0.000 0.960 196 R CB -1.079 29.009 30.300 -0.354 0.000 0.855 196 R HN 0.348 nan 8.270 nan 0.000 0.432 197 H N -1.036 118.021 119.070 -0.020 0.000 2.755 197 H HA 0.342 4.952 4.556 0.089 0.000 0.273 197 H C -0.187 175.134 175.328 -0.012 0.000 1.055 197 H CA 0.334 56.377 56.048 -0.009 0.000 1.191 197 H CB 1.040 30.793 29.762 -0.014 0.000 1.536 197 H HN 0.374 nan 8.280 nan 0.000 0.529 198 S N 0.897 116.627 115.700 0.051 0.000 2.327 198 S HA 0.057 4.580 4.470 0.088 0.000 0.203 198 S C 1.173 175.749 174.600 -0.041 0.000 1.326 198 S CA -0.403 57.813 58.200 0.028 0.000 1.248 198 S CB 1.326 64.536 63.200 0.018 0.000 1.199 198 S HN 0.423 nan 8.310 nan 0.000 0.422 199 E N 1.121 121.251 120.200 -0.117 0.000 2.216 199 E HA 0.035 4.437 4.350 0.088 0.000 0.192 199 E C -0.544 175.751 176.600 -0.509 0.000 0.988 199 E CA 0.836 57.017 56.400 -0.365 0.000 0.834 199 E CB 0.195 29.537 29.700 -0.597 0.000 0.772 199 E HN 0.559 nan 8.360 nan 0.000 0.479 200 F N 1.422 121.370 119.950 -0.004 0.000 2.434 200 F HA 0.289 4.868 4.527 0.087 0.000 0.316 200 F C -0.796 174.996 175.800 -0.014 0.000 1.222 200 F CA -0.778 57.213 58.000 -0.014 0.000 1.207 200 F CB 1.271 40.263 39.000 -0.013 0.000 1.466 200 F HN -0.232 nan 8.300 nan 0.000 0.545 201 V N 1.338 121.299 119.914 0.078 0.000 2.459 201 V HA 0.432 4.604 4.120 0.088 0.000 0.295 201 V C 0.822 176.906 176.094 -0.017 0.000 1.029 201 V CA -0.471 61.867 62.300 0.064 0.000 0.874 201 V CB 1.587 33.456 31.823 0.076 0.000 0.985 201 V HN 0.606 nan 8.190 nan 0.000 0.438 202 A N 3.935 126.660 122.820 -0.157 0.000 2.167 202 A HA 0.165 4.537 4.320 0.088 0.000 0.214 202 A C 0.449 177.702 177.584 -0.551 0.000 1.151 202 A CA 0.860 52.651 52.037 -0.410 0.000 0.735 202 A CB -0.176 18.457 19.000 -0.611 0.000 0.802 202 A HN 0.720 nan 8.150 nan 0.000 0.467 203 Y N -0.387 119.931 120.300 0.030 0.000 2.487 203 Y HA 0.484 5.087 4.550 0.087 0.000 0.337 203 Y C -2.201 173.726 175.900 0.046 0.000 1.076 203 Y CA -2.995 55.127 58.100 0.037 0.000 1.115 203 Y CB 0.822 39.297 38.460 0.025 0.000 1.235 203 Y HN -0.024 nan 8.280 nan 0.000 0.468 204 P HA 0.159 nan 4.420 nan 0.000 0.268 204 P C -0.717 176.678 177.300 0.158 0.000 1.204 204 P CA 0.322 63.508 63.100 0.143 0.000 0.768 204 P CB 0.759 32.541 31.700 0.137 0.000 0.842 205 I N 3.221 123.852 120.570 0.101 0.000 2.328 205 I HA 0.203 4.426 4.170 0.088 0.000 0.287 205 I C 0.602 176.757 176.117 0.064 0.000 1.012 205 I CA -0.429 60.925 61.300 0.089 0.000 1.195 205 I CB 0.804 38.838 38.000 0.056 0.000 1.350 205 I HN 0.187 nan 8.210 nan 0.000 0.464 206 Q N 5.454 125.298 119.800 0.074 0.000 2.241 206 Q HA 0.578 4.971 4.340 0.088 0.000 0.254 206 Q C -1.096 174.920 176.000 0.027 0.000 0.917 206 Q CA -0.859 54.962 55.803 0.031 0.000 0.919 206 Q CB 2.866 31.601 28.738 -0.005 0.000 1.237 206 Q HN 0.408 nan 8.270 nan 0.000 0.434 207 L N 2.607 123.837 121.223 0.011 0.000 2.333 207 L HA 0.440 4.833 4.340 0.088 0.000 0.280 207 L C -1.400 175.471 176.870 0.002 0.000 1.004 207 L CA -0.658 54.191 54.840 0.014 0.000 0.820 207 L CB 1.896 43.965 42.059 0.016 0.000 1.247 207 L HN 0.404 nan 8.230 nan 0.000 0.416 208 V N 6.189 126.105 119.914 0.004 0.000 2.364 208 V HA 0.495 4.667 4.120 0.088 0.000 0.272 208 V C -0.219 175.876 176.094 0.001 0.000 1.036 208 V CA -0.502 61.795 62.300 -0.005 0.000 0.880 208 V CB 1.352 33.171 31.823 -0.007 0.000 0.991 208 V HN 0.548 nan 8.190 nan 0.000 0.460 209 V N 4.005 123.917 119.914 -0.002 0.000 2.555 209 V HA 0.499 4.672 4.120 0.088 0.000 0.302 209 V C 0.193 176.285 176.094 -0.002 0.000 1.038 209 V CA -0.386 61.914 62.300 0.001 0.000 0.887 209 V CB 2.323 34.146 31.823 0.000 0.000 0.991 209 V HN 0.861 nan 8.190 nan 0.000 0.434 210 T N 5.768 120.322 114.554 0.000 0.000 2.770 210 T HA 0.535 4.938 4.350 0.088 0.000 0.283 210 T C -0.402 174.298 174.700 -0.000 0.000 0.988 210 T CA -0.661 61.439 62.100 -0.001 0.000 0.957 210 T CB 0.749 69.618 68.868 0.001 0.000 0.930 210 T HN 0.838 nan 8.240 nan 0.000 0.443 211 K N 1.992 122.391 120.400 -0.002 0.000 2.435 211 K HA 0.554 4.926 4.320 0.088 0.000 0.251 211 K C -0.914 175.685 176.600 -0.001 0.000 0.954 211 K CA -1.018 55.268 56.287 -0.001 0.000 0.820 211 K CB 2.399 34.898 32.500 -0.002 0.000 1.292 211 K HN 0.461 nan 8.250 nan 0.000 0.436 212 E N 1.960 122.160 120.200 -0.001 0.000 2.316 212 E HA 0.127 4.529 4.350 0.088 0.000 0.275 212 E C -0.851 175.748 176.600 -0.001 0.000 1.029 212 E CA -0.741 55.658 56.400 -0.001 0.000 0.871 212 E CB 1.235 30.935 29.700 0.000 0.000 1.022 212 E HN 0.389 nan 8.360 nan 0.000 0.418 213 V N 3.613 123.526 119.914 -0.002 0.000 2.455 213 V HA 0.333 4.506 4.120 0.088 0.000 0.273 213 V C 0.714 176.807 176.094 -0.001 0.000 1.045 213 V CA 0.483 62.782 62.300 -0.002 0.000 0.976 213 V CB 0.506 32.327 31.823 -0.002 0.000 0.993 213 V HN 0.839 nan 8.190 nan 0.000 0.475 214 E N 0.000 120.199 120.200 -0.002 0.000 2.725 214 E HA 0.000 4.403 4.350 0.088 0.000 0.291 214 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 214 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440