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 2bt0_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.615 176.600 0.025 0.000 1.382 16 E CA 0.000 56.410 56.400 0.016 0.000 0.976 16 E CB 0.000 29.714 29.700 0.023 0.000 0.812 17 V N 3.487 123.401 119.914 0.000 0.000 2.531 17 V HA 0.370 4.494 4.120 0.007 0.000 0.301 17 V C -0.454 175.609 176.094 -0.052 0.000 1.034 17 V CA -0.731 61.566 62.300 -0.005 0.000 0.865 17 V CB 1.808 33.618 31.823 -0.021 0.000 0.995 17 V HN 0.562 nan 8.190 nan 0.000 0.424 18 E N 2.149 122.325 120.200 -0.039 0.000 2.216 18 E HA 0.601 4.955 4.350 0.007 0.000 0.279 18 E C -0.749 175.685 176.600 -0.276 0.000 0.997 18 E CA -0.488 55.800 56.400 -0.186 0.000 0.817 18 E CB 1.930 31.560 29.700 -0.117 0.000 1.096 18 E HN 0.630 nan 8.360 nan 0.000 0.393 19 T N 2.758 117.011 114.554 -0.503 0.000 2.824 19 T HA 0.516 4.871 4.350 0.007 0.000 0.282 19 T C -1.006 173.227 174.700 -0.779 0.000 0.993 19 T CA -0.537 61.270 62.100 -0.488 0.000 0.967 19 T CB 0.377 69.052 68.868 -0.321 0.000 0.960 19 T HN 0.218 nan 8.240 nan 0.000 0.441 20 F N 1.167 120.681 119.950 -0.726 0.000 2.563 20 F HA 0.689 5.220 4.527 0.006 0.000 0.316 20 F C 0.352 175.713 175.800 -0.731 0.000 1.076 20 F CA -1.210 56.310 58.000 -0.799 0.000 0.921 20 F CB 1.505 39.699 39.000 -1.343 0.000 1.209 20 F HN 0.616 nan 8.300 nan 0.000 0.462 21 A N 2.323 125.030 122.820 -0.189 0.000 2.328 21 A HA 0.589 4.914 4.320 0.007 0.000 0.284 21 A C -0.821 176.822 177.584 0.099 0.000 1.160 21 A CA -0.376 51.619 52.037 -0.069 0.000 0.818 21 A CB -0.122 18.885 19.000 0.012 0.000 1.087 21 A HN 0.518 nan 8.150 nan 0.000 0.504 22 F N 1.201 121.327 119.950 0.294 0.000 2.563 22 F HA 0.076 4.607 4.527 0.007 0.000 0.363 22 F C 1.473 177.379 175.800 0.177 0.000 1.123 22 F CA 0.779 58.972 58.000 0.323 0.000 1.307 22 F CB 0.391 39.533 39.000 0.238 0.000 1.115 22 F HN 0.630 nan 8.300 nan 0.000 0.592 23 Q N 1.529 121.543 119.800 0.357 0.000 2.414 23 Q HA 0.112 4.456 4.340 0.007 0.000 0.288 23 Q C 1.276 177.365 176.000 0.149 0.000 1.086 23 Q CA 0.231 56.152 55.803 0.197 0.000 0.943 23 Q CB 0.485 29.310 28.738 0.144 0.000 1.282 23 Q HN 0.852 nan 8.270 nan 0.000 0.438 24 A N 2.537 125.412 122.820 0.091 0.000 1.917 24 A HA -0.282 4.042 4.320 0.007 0.000 0.219 24 A C 1.723 179.315 177.584 0.013 0.000 1.182 24 A CA 2.091 54.159 52.037 0.052 0.000 0.633 24 A CB -0.395 18.625 19.000 0.033 0.000 0.819 24 A HN 0.846 nan 8.150 nan 0.000 0.448 25 E N -0.505 119.696 120.200 0.003 0.000 2.110 25 E HA -0.137 4.217 4.350 0.007 0.000 0.193 25 E C 1.642 178.184 176.600 -0.096 0.000 0.988 25 E CA 1.276 57.654 56.400 -0.037 0.000 0.804 25 E CB -0.274 29.411 29.700 -0.025 0.000 0.745 25 E HN 0.639 nan 8.360 nan 0.000 0.458 26 I N 0.380 120.887 120.570 -0.105 0.000 2.500 26 I HA -0.080 4.094 4.170 0.007 0.000 0.252 26 I C 2.095 178.007 176.117 -0.341 0.000 1.142 26 I CA 0.820 61.945 61.300 -0.291 0.000 1.451 26 I CB -0.668 37.180 38.000 -0.254 0.000 1.093 26 I HN 0.039 nan 8.210 nan 0.000 0.430 27 A N -0.193 122.544 122.820 -0.139 0.000 1.933 27 A HA -0.257 4.068 4.320 0.007 0.000 0.218 27 A C 2.282 179.787 177.584 -0.131 0.000 1.175 27 A CA 1.651 53.623 52.037 -0.109 0.000 0.628 27 A CB -0.594 18.434 19.000 0.047 0.000 0.814 27 A HN 0.478 nan 8.150 nan 0.000 0.444 28 Q N -1.252 118.483 119.800 -0.108 0.000 2.046 28 Q HA -0.104 4.241 4.340 0.007 0.000 0.200 28 Q C 2.107 178.032 176.000 -0.125 0.000 0.975 28 Q CA 1.361 57.105 55.803 -0.097 0.000 0.836 28 Q CB -0.298 28.394 28.738 -0.076 0.000 0.896 28 Q HN 0.580 nan 8.270 nan 0.000 0.428 29 L N 0.412 121.538 121.223 -0.163 0.000 2.012 29 L HA -0.206 4.138 4.340 0.007 0.000 0.210 29 L C 2.086 178.853 176.870 -0.170 0.000 1.073 29 L CA 1.827 56.574 54.840 -0.154 0.000 0.748 29 L CB -0.333 41.592 42.059 -0.222 0.000 0.891 29 L HN 0.274 nan 8.230 nan 0.000 0.431 30 M N -1.683 117.749 119.600 -0.281 0.000 2.149 30 M HA -0.219 4.265 4.480 0.007 0.000 0.261 30 M C 2.372 178.574 176.300 -0.163 0.000 1.064 30 M CA 1.862 56.994 55.300 -0.280 0.000 1.102 30 M CB -0.374 31.940 32.600 -0.477 0.000 1.369 30 M HN 0.254 nan 8.290 nan 0.000 0.408 31 S N 0.634 116.256 115.700 -0.130 0.000 2.387 31 S HA -0.052 4.422 4.470 0.007 0.000 0.226 31 S C 1.729 176.301 174.600 -0.045 0.000 1.026 31 S CA 0.783 58.939 58.200 -0.072 0.000 0.972 31 S CB -0.208 62.957 63.200 -0.058 0.000 0.814 31 S HN 0.423 nan 8.310 nan 0.000 0.477 32 L N 1.005 122.194 121.223 -0.057 0.000 2.056 32 L HA -0.024 4.321 4.340 0.007 0.000 0.207 32 L C 1.917 178.777 176.870 -0.017 0.000 1.078 32 L CA 1.414 56.226 54.840 -0.046 0.000 0.749 32 L CB -0.246 41.766 42.059 -0.079 0.000 0.901 32 L HN 0.298 nan 8.230 nan 0.000 0.433 33 I N -0.281 120.287 120.570 -0.004 0.000 2.226 33 I HA -0.317 3.857 4.170 0.007 0.000 0.245 33 I C 2.270 178.416 176.117 0.048 0.000 1.100 33 I CA 1.479 62.799 61.300 0.032 0.000 1.374 33 I CB -0.157 37.880 38.000 0.062 0.000 1.057 33 I HN 0.253 nan 8.210 nan 0.000 0.413 34 I N 0.490 121.080 120.570 0.034 0.000 2.406 34 I HA -0.201 3.973 4.170 0.007 0.000 0.249 34 I C 1.797 177.948 176.117 0.057 0.000 1.122 34 I CA 1.116 62.447 61.300 0.052 0.000 1.431 34 I CB -0.244 37.774 38.000 0.030 0.000 1.087 34 I HN 0.287 nan 8.210 nan 0.000 0.424 35 N N -0.503 118.223 118.700 0.044 0.000 2.348 35 N HA 0.063 4.807 4.740 0.007 0.000 0.183 35 N C 0.365 175.926 175.510 0.085 0.000 1.094 35 N CA 0.309 53.394 53.050 0.058 0.000 0.885 35 N CB 0.311 38.818 38.487 0.033 0.000 1.065 35 N HN 0.133 nan 8.380 nan 0.000 0.472 36 T N 1.865 116.464 114.554 0.075 0.000 2.888 36 T HA 0.057 4.411 4.350 0.007 0.000 0.301 36 T C -0.117 174.692 174.700 0.182 0.000 1.001 36 T CA -0.219 61.946 62.100 0.107 0.000 1.147 36 T CB 0.252 69.148 68.868 0.048 0.000 0.931 36 T HN -0.005 nan 8.240 nan 0.000 0.541 37 F N 5.054 125.057 119.950 0.088 0.000 2.506 37 F HA 0.387 4.918 4.527 0.007 0.000 0.371 37 F C -0.526 175.392 175.800 0.196 0.000 1.078 37 F CA -0.684 57.382 58.000 0.109 0.000 1.195 37 F CB -0.021 39.021 39.000 0.070 0.000 1.099 37 F HN 0.555 nan 8.300 nan 0.000 0.548 38 Y N 4.577 124.494 120.300 -0.639 0.000 2.264 38 Y HA 0.195 4.749 4.550 0.007 0.000 0.321 38 Y C -0.074 175.568 175.900 -0.430 0.000 1.199 38 Y CA -0.672 57.182 58.100 -0.409 0.000 1.175 38 Y CB 1.084 39.459 38.460 -0.142 0.000 1.213 38 Y HN 0.504 nan 8.280 nan 0.000 0.414 39 S N 2.876 118.073 115.700 -0.839 0.000 2.470 39 S HA -0.052 4.422 4.470 0.007 0.000 0.225 39 S C 0.923 175.279 174.600 -0.406 0.000 1.006 39 S CA 0.360 58.240 58.200 -0.534 0.000 0.934 39 S CB -0.123 62.852 63.200 -0.375 0.000 0.778 39 S HN 0.729 nan 8.310 nan 0.000 0.517 40 N N 1.691 119.966 118.700 -0.708 0.000 3.210 40 N HA 0.067 4.811 4.740 0.007 0.000 0.314 40 N C 0.704 176.180 175.510 -0.057 0.000 1.291 40 N CA -0.043 52.787 53.050 -0.367 0.000 1.202 40 N CB 0.030 38.266 38.487 -0.418 0.000 1.475 40 N HN 0.294 nan 8.380 nan 0.000 0.554 41 K N 0.357 120.778 120.400 0.035 0.000 2.288 41 K HA -0.136 4.188 4.320 0.007 0.000 0.201 41 K C 1.706 178.413 176.600 0.178 0.000 1.048 41 K CA 0.813 57.186 56.287 0.143 0.000 0.956 41 K CB 0.142 32.710 32.500 0.113 0.000 0.746 41 K HN 0.542 nan 8.250 nan 0.000 0.461 42 E N 1.655 121.961 120.200 0.177 0.000 2.401 42 E HA -0.196 4.159 4.350 0.007 0.000 0.199 42 E C 1.628 178.152 176.600 -0.128 0.000 1.023 42 E CA 1.024 57.486 56.400 0.103 0.000 0.859 42 E CB -0.528 29.337 29.700 0.275 0.000 0.780 42 E HN 0.443 nan 8.360 nan 0.000 0.523 43 I N -0.355 120.168 120.570 -0.079 0.000 2.756 43 I HA -0.083 4.091 4.170 0.007 0.000 0.262 43 I C 2.251 178.238 176.117 -0.217 0.000 1.225 43 I CA 0.559 61.722 61.300 -0.228 0.000 1.472 43 I CB -1.028 36.867 38.000 -0.176 0.000 1.094 43 I HN 0.138 nan 8.210 nan 0.000 0.454 44 F N 0.957 120.812 119.950 -0.158 0.000 2.147 44 F HA -0.221 4.312 4.527 0.009 0.000 0.301 44 F C 1.934 177.635 175.800 -0.165 0.000 1.084 44 F CA 1.643 59.534 58.000 -0.181 0.000 1.268 44 F CB -1.090 37.766 39.000 -0.240 0.000 1.009 44 F HN 0.204 nan 8.300 nan 0.000 0.486 45 L N 1.878 122.308 121.223 -1.322 0.000 2.044 45 L HA -0.064 4.281 4.340 0.007 0.000 0.205 45 L C 2.847 179.486 176.870 -0.385 0.000 1.075 45 L CA 2.214 56.483 54.840 -0.952 0.000 0.747 45 L CB -0.874 40.580 42.059 -1.010 0.000 0.903 45 L HN 0.321 nan 8.230 nan 0.000 0.435 46 R N -0.831 119.487 120.500 -0.304 0.000 2.152 46 R HA -0.107 4.237 4.340 0.007 0.000 0.232 46 R C 1.728 177.950 176.300 -0.129 0.000 1.117 46 R CA 1.426 57.430 56.100 -0.160 0.000 0.981 46 R CB -0.923 29.308 30.300 -0.115 0.000 0.870 46 R HN 0.327 nan 8.270 nan 0.000 0.451 47 E N 1.266 121.380 120.200 -0.143 0.000 2.072 47 E HA -0.093 4.261 4.350 0.007 0.000 0.191 47 E C 2.133 178.696 176.600 -0.063 0.000 0.985 47 E CA 1.164 57.509 56.400 -0.090 0.000 0.801 47 E CB -0.201 29.452 29.700 -0.078 0.000 0.750 47 E HN 0.437 nan 8.360 nan 0.000 0.452 48 L N 0.373 121.557 121.223 -0.065 0.000 2.072 48 L HA -0.088 4.256 4.340 0.007 0.000 0.205 48 L C 2.591 179.432 176.870 -0.048 0.000 1.079 48 L CA 0.758 55.580 54.840 -0.032 0.000 0.752 48 L CB -0.417 41.639 42.059 -0.004 0.000 0.906 48 L HN 0.067 nan 8.230 nan 0.000 0.436 49 I N -0.509 120.020 120.570 -0.068 0.000 2.264 49 I HA -0.325 3.849 4.170 0.007 0.000 0.248 49 I C 2.852 178.952 176.117 -0.029 0.000 1.111 49 I CA 1.536 62.805 61.300 -0.050 0.000 1.382 49 I CB -0.227 37.741 38.000 -0.053 0.000 1.060 49 I HN 0.255 nan 8.210 nan 0.000 0.418 50 S N 0.897 116.577 115.700 -0.034 0.000 2.387 50 S HA -0.143 4.331 4.470 0.007 0.000 0.226 50 S C 1.833 176.419 174.600 -0.025 0.000 1.026 50 S CA 1.419 59.607 58.200 -0.019 0.000 0.972 50 S CB -0.246 62.936 63.200 -0.031 0.000 0.814 50 S HN 0.380 nan 8.310 nan 0.000 0.477 51 N N 1.565 120.242 118.700 -0.038 0.000 2.120 51 N HA 0.011 4.756 4.740 0.007 0.000 0.188 51 N C 1.938 177.411 175.510 -0.062 0.000 1.024 51 N CA 1.557 54.577 53.050 -0.049 0.000 0.852 51 N CB -0.779 37.680 38.487 -0.047 0.000 1.003 51 N HN 0.370 nan 8.380 nan 0.000 0.424 52 S N -0.247 115.414 115.700 -0.065 0.000 2.368 52 S HA -0.119 4.356 4.470 0.007 0.000 0.225 52 S C 2.074 176.607 174.600 -0.111 0.000 1.030 52 S CA 1.123 59.266 58.200 -0.095 0.000 0.999 52 S CB -0.455 62.688 63.200 -0.094 0.000 0.844 52 S HN 0.369 nan 8.310 nan 0.000 0.459 53 S N 1.304 116.980 115.700 -0.040 0.000 2.359 53 S HA -0.173 4.301 4.470 0.007 0.000 0.224 53 S C 1.484 176.100 174.600 0.027 0.000 1.035 53 S CA 1.506 59.731 58.200 0.041 0.000 1.018 53 S CB -0.596 62.693 63.200 0.148 0.000 0.876 53 S HN 0.402 nan 8.310 nan 0.000 0.448 54 D N 1.290 121.691 120.400 0.001 0.000 2.149 54 D HA -0.026 4.618 4.640 0.007 0.000 0.198 54 D C 2.109 178.389 176.300 -0.035 0.000 0.990 54 D CA 1.334 55.330 54.000 -0.008 0.000 0.839 54 D CB -0.579 40.205 40.800 -0.027 0.000 0.948 54 D HN 0.497 nan 8.370 nan 0.000 0.460 55 A N 0.168 122.945 122.820 -0.073 0.000 1.968 55 A HA -0.025 4.299 4.320 0.007 0.000 0.217 55 A C 2.320 179.833 177.584 -0.118 0.000 1.169 55 A CA 0.566 52.553 52.037 -0.084 0.000 0.638 55 A CB -0.533 18.408 19.000 -0.098 0.000 0.812 55 A HN 0.185 nan 8.150 nan 0.000 0.446 56 L N -0.621 120.473 121.223 -0.215 0.000 2.109 56 L HA -0.144 4.201 4.340 0.007 0.000 0.207 56 L C 1.988 178.770 176.870 -0.146 0.000 1.086 56 L CA 1.129 55.746 54.840 -0.371 0.000 0.760 56 L CB -0.507 40.938 42.059 -1.024 0.000 0.910 56 L HN 0.253 nan 8.230 nan 0.000 0.437 57 D N 0.371 120.781 120.400 0.016 0.000 2.104 57 D HA -0.189 4.455 4.640 0.007 0.000 0.194 57 D C 2.193 178.558 176.300 0.108 0.000 0.994 57 D CA 1.271 55.363 54.000 0.153 0.000 0.830 57 D CB -0.012 40.859 40.800 0.120 0.000 0.959 57 D HN 0.214 nan 8.370 nan 0.000 0.452 58 K N -0.171 120.258 120.400 0.049 0.000 2.026 58 K HA -0.113 4.212 4.320 0.007 0.000 0.208 58 K C 2.089 178.736 176.600 0.077 0.000 1.048 58 K CA 0.544 56.868 56.287 0.062 0.000 0.929 58 K CB -0.131 32.384 32.500 0.024 0.000 0.713 58 K HN 0.057 nan 8.250 nan 0.000 0.439 59 I N 1.185 121.767 120.570 0.020 0.000 2.353 59 I HA -0.185 3.990 4.170 0.007 0.000 0.248 59 I C 2.241 178.381 176.117 0.039 0.000 1.119 59 I CA 1.194 62.495 61.300 0.002 0.000 1.417 59 I CB -0.141 37.827 38.000 -0.052 0.000 1.078 59 I HN -0.037 nan 8.210 nan 0.000 0.421 60 R N -0.618 119.927 120.500 0.076 0.000 2.091 60 R HA -0.267 4.077 4.340 0.007 0.000 0.238 60 R C 2.328 178.698 176.300 0.116 0.000 1.136 60 R CA 2.003 58.167 56.100 0.108 0.000 0.959 60 R CB -0.958 29.450 30.300 0.179 0.000 0.856 60 R HN 0.466 nan 8.270 nan 0.000 0.437 61 Y N 1.166 121.485 120.300 0.031 0.000 2.163 61 Y HA -0.105 4.450 4.550 0.007 0.000 0.288 61 Y C 1.813 177.721 175.900 0.013 0.000 1.136 61 Y CA 2.051 60.165 58.100 0.023 0.000 1.147 61 Y CB -0.009 38.464 38.460 0.022 0.000 0.987 61 Y HN 0.206 nan 8.280 nan 0.000 0.509 62 E N -0.587 119.659 120.200 0.076 0.000 2.118 62 E HA -0.216 4.138 4.350 0.007 0.000 0.195 62 E C 2.279 178.838 176.600 -0.069 0.000 0.992 62 E CA 1.564 57.959 56.400 -0.007 0.000 0.804 62 E CB -0.299 29.424 29.700 0.040 0.000 0.741 62 E HN 0.566 nan 8.360 nan 0.000 0.458 63 S N 0.899 116.572 115.700 -0.045 0.000 2.447 63 S HA -0.077 4.398 4.470 0.007 0.000 0.233 63 S C 2.043 176.600 174.600 -0.072 0.000 1.006 63 S CA 0.481 58.654 58.200 -0.045 0.000 0.957 63 S CB -0.394 62.795 63.200 -0.018 0.000 0.773 63 S HN 0.182 nan 8.310 nan 0.000 0.507 64 L N 1.718 122.866 121.223 -0.126 0.000 2.131 64 L HA -0.056 4.288 4.340 0.007 0.000 0.210 64 L C 2.972 179.757 176.870 -0.142 0.000 1.092 64 L CA 1.629 56.380 54.840 -0.148 0.000 0.759 64 L CB -1.085 40.830 42.059 -0.240 0.000 0.903 64 L HN 0.635 nan 8.230 nan 0.000 0.435 65 T N -5.551 108.908 114.554 -0.158 0.000 3.037 65 T HA 0.015 4.370 4.350 0.007 0.000 0.251 65 T C 0.458 175.119 174.700 -0.066 0.000 1.079 65 T CA -0.060 61.975 62.100 -0.108 0.000 1.067 65 T CB 0.223 69.022 68.868 -0.114 0.000 0.948 65 T HN 0.036 nan 8.240 nan 0.000 0.496 66 D N 1.545 121.909 120.400 -0.060 0.000 2.346 66 D HA 0.386 5.031 4.640 0.007 0.000 0.255 66 D C -2.331 173.949 176.300 -0.033 0.000 1.276 66 D CA -2.434 51.544 54.000 -0.037 0.000 0.941 66 D CB 1.860 42.645 40.800 -0.026 0.000 1.199 66 D HN -0.117 nan 8.370 nan 0.000 0.537 67 P HA -0.163 nan 4.420 nan 0.000 0.218 67 P C 1.434 178.723 177.300 -0.018 0.000 1.146 67 P CA 1.066 64.153 63.100 -0.023 0.000 0.813 67 P CB 0.197 31.885 31.700 -0.019 0.000 0.778 68 S N -0.430 115.260 115.700 -0.016 0.000 2.469 68 S HA -0.150 4.324 4.470 0.007 0.000 0.238 68 S C 1.729 176.320 174.600 -0.016 0.000 0.998 68 S CA 0.871 59.064 58.200 -0.013 0.000 0.957 68 S CB -0.908 62.287 63.200 -0.009 0.000 0.764 68 S HN 0.126 nan 8.310 nan 0.000 0.514 69 K N 0.853 121.240 120.400 -0.022 0.000 2.360 69 K HA 0.097 4.421 4.320 0.007 0.000 0.201 69 K C 1.457 178.036 176.600 -0.035 0.000 1.046 69 K CA 0.769 57.037 56.287 -0.032 0.000 0.945 69 K CB -0.344 32.134 32.500 -0.036 0.000 0.750 69 K HN 0.500 nan 8.250 nan 0.000 0.464 70 L N 0.706 121.916 121.223 -0.023 0.000 2.607 70 L HA 0.009 4.354 4.340 0.007 0.000 0.228 70 L C 0.942 177.804 176.870 -0.012 0.000 1.123 70 L CA -0.062 54.767 54.840 -0.017 0.000 0.890 70 L CB -0.031 42.023 42.059 -0.009 0.000 1.103 70 L HN -0.025 nan 8.230 nan 0.000 0.468 71 D N 0.368 120.760 120.400 -0.013 0.000 2.221 71 D HA -0.140 4.504 4.640 0.007 0.000 0.204 71 D C 1.925 178.221 176.300 -0.007 0.000 0.982 71 D CA 1.434 55.429 54.000 -0.008 0.000 0.857 71 D CB 0.110 40.906 40.800 -0.007 0.000 0.934 71 D HN 0.316 nan 8.370 nan 0.000 0.475 72 S N -0.558 115.134 115.700 -0.012 0.000 2.710 72 S HA 0.417 4.892 4.470 0.007 0.000 0.224 72 S C 0.877 175.474 174.600 -0.004 0.000 0.948 72 S CA 0.037 58.231 58.200 -0.010 0.000 0.949 72 S CB 0.235 63.422 63.200 -0.020 0.000 0.778 72 S HN 0.274 nan 8.310 nan 0.000 0.498 73 G N 1.188 109.988 108.800 0.001 0.000 3.162 73 G HA2 0.011 3.975 3.960 0.007 0.000 0.599 73 G HA3 0.011 3.975 3.960 0.007 0.000 0.599 73 G C -0.042 174.864 174.900 0.010 0.000 1.335 73 G CA -0.817 44.290 45.100 0.012 0.000 1.091 73 G HN 0.083 nan 8.290 nan 0.000 0.570 74 K N 0.295 120.700 120.400 0.008 0.000 2.243 74 K HA 0.027 4.351 4.320 0.007 0.000 0.201 74 K C 0.604 177.214 176.600 0.017 0.000 1.051 74 K CA 0.769 57.060 56.287 0.008 0.000 0.970 74 K CB 0.392 32.892 32.500 0.001 0.000 0.755 74 K HN 0.655 nan 8.250 nan 0.000 0.465 75 E N 1.508 121.715 120.200 0.012 0.000 2.259 75 E HA 0.203 4.558 4.350 0.007 0.000 0.281 75 E C -0.661 176.003 176.600 0.107 0.000 1.037 75 E CA 0.013 56.408 56.400 -0.008 0.000 0.854 75 E CB 0.870 30.473 29.700 -0.161 0.000 1.051 75 E HN 0.036 nan 8.360 nan 0.000 0.409 76 L N 5.845 127.148 121.223 0.133 0.000 2.301 76 L HA 0.433 4.778 4.340 0.007 0.000 0.278 76 L C -0.343 176.681 176.870 0.257 0.000 1.022 76 L CA -0.716 54.210 54.840 0.144 0.000 0.854 76 L CB -0.120 42.006 42.059 0.112 0.000 1.226 76 L HN 0.679 nan 8.230 nan 0.000 0.429 77 H N 2.946 122.003 119.070 -0.022 0.000 2.918 77 H HA 0.608 5.168 4.556 0.007 0.000 0.303 77 H C -1.557 173.763 175.328 -0.013 0.000 1.380 77 H CA -1.200 54.868 56.048 0.034 0.000 1.134 77 H CB 1.675 31.481 29.762 0.072 0.000 1.842 77 H HN 0.303 nan 8.280 nan 0.000 0.533 78 I N 1.232 121.740 120.570 -0.103 0.000 2.498 78 I HA 0.323 4.497 4.170 0.007 0.000 0.290 78 I C -0.690 175.348 176.117 -0.132 0.000 1.032 78 I CA -0.497 60.703 61.300 -0.167 0.000 1.073 78 I CB 1.896 39.863 38.000 -0.054 0.000 1.251 78 I HN 0.448 nan 8.210 nan 0.000 0.426 79 N N 6.555 125.131 118.700 -0.206 0.000 2.321 79 N HA 0.626 5.370 4.740 0.007 0.000 0.299 79 N C -1.380 173.973 175.510 -0.261 0.000 1.048 79 N CA -0.741 52.194 53.050 -0.191 0.000 0.836 79 N CB 2.281 40.568 38.487 -0.333 0.000 1.269 79 N HN 0.334 nan 8.380 nan 0.000 0.486 80 L N 3.447 124.546 121.223 -0.206 0.000 2.298 80 L HA 0.550 4.894 4.340 0.007 0.000 0.284 80 L C -0.732 175.990 176.870 -0.248 0.000 1.013 80 L CA -0.535 54.206 54.840 -0.165 0.000 0.824 80 L CB 1.083 43.116 42.059 -0.043 0.000 1.221 80 L HN 0.459 nan 8.230 nan 0.000 0.418 81 I N 5.562 125.963 120.570 -0.281 0.000 2.437 81 I HA 0.319 4.494 4.170 0.007 0.000 0.279 81 I C -2.333 173.733 176.117 -0.086 0.000 1.028 81 I CA -1.741 59.394 61.300 -0.275 0.000 1.142 81 I CB 1.871 39.602 38.000 -0.448 0.000 1.266 81 I HN 0.314 nan 8.210 nan 0.000 0.461 82 P HA 0.213 nan 4.420 nan 0.000 0.288 82 P C -1.090 176.228 177.300 0.030 0.000 1.267 82 P CA -0.488 62.626 63.100 0.024 0.000 0.815 82 P CB 1.432 33.164 31.700 0.053 0.000 0.989 83 N N 2.545 121.254 118.700 0.015 0.000 2.549 83 N HA 0.128 4.872 4.740 0.007 0.000 0.281 83 N C 0.423 175.945 175.510 0.020 0.000 1.084 83 N CA -0.358 52.705 53.050 0.021 0.000 0.862 83 N CB 1.183 39.676 38.487 0.011 0.000 1.333 83 N HN 0.157 nan 8.380 nan 0.000 0.523 84 K N 1.749 122.165 120.400 0.027 0.000 2.288 84 K HA -0.057 4.267 4.320 0.007 0.000 0.201 84 K C 1.108 177.722 176.600 0.024 0.000 1.048 84 K CA 1.151 57.453 56.287 0.025 0.000 0.956 84 K CB 0.442 32.956 32.500 0.024 0.000 0.746 84 K HN 0.490 nan 8.250 nan 0.000 0.461 85 Q N 0.743 120.558 119.800 0.025 0.000 2.049 85 Q HA -0.118 4.226 4.340 0.007 0.000 0.198 85 Q C 1.253 177.271 176.000 0.030 0.000 0.971 85 Q CA 1.454 57.273 55.803 0.027 0.000 0.833 85 Q CB 0.151 28.905 28.738 0.027 0.000 0.896 85 Q HN 0.206 nan 8.270 nan 0.000 0.434 86 D N -0.363 120.054 120.400 0.029 0.000 2.347 86 D HA -0.011 4.633 4.640 0.007 0.000 0.213 86 D C -0.098 176.224 176.300 0.037 0.000 0.985 86 D CA 0.168 54.191 54.000 0.037 0.000 0.879 86 D CB 0.095 40.911 40.800 0.027 0.000 0.919 86 D HN 0.113 nan 8.370 nan 0.000 0.526 87 R N 1.026 121.540 120.500 0.024 0.000 3.264 87 R HA -0.161 4.183 4.340 0.007 0.000 0.251 87 R C -1.015 175.281 176.300 -0.007 0.000 0.971 87 R CA 0.882 56.995 56.100 0.021 0.000 0.658 87 R CB -2.206 28.117 30.300 0.037 0.000 1.095 87 R HN 0.306 nan 8.270 nan 0.000 0.443 88 T N -1.484 113.044 114.554 -0.044 0.000 2.841 88 T HA 0.599 4.953 4.350 0.007 0.000 0.283 88 T C -0.369 174.285 174.700 -0.075 0.000 1.000 88 T CA -1.127 60.901 62.100 -0.120 0.000 0.977 88 T CB 2.235 70.974 68.868 -0.216 0.000 0.979 88 T HN 0.176 nan 8.240 nan 0.000 0.446 89 L N 2.519 123.696 121.223 -0.077 0.000 2.305 89 L HA 0.679 5.024 4.340 0.007 0.000 0.284 89 L C -0.468 176.361 176.870 -0.068 0.000 1.013 89 L CA 0.026 54.846 54.840 -0.033 0.000 0.819 89 L CB 1.684 43.772 42.059 0.048 0.000 1.227 89 L HN 0.925 nan 8.230 nan 0.000 0.417 90 T N 6.333 120.835 114.554 -0.086 0.000 2.792 90 T HA 0.592 4.946 4.350 0.007 0.000 0.280 90 T C -0.489 174.139 174.700 -0.121 0.000 0.990 90 T CA -0.060 61.975 62.100 -0.108 0.000 0.960 90 T CB 0.797 69.585 68.868 -0.134 0.000 0.939 90 T HN 0.314 nan 8.240 nan 0.000 0.439 91 I N 4.067 124.583 120.570 -0.090 0.000 2.328 91 I HA 0.343 4.517 4.170 0.007 0.000 0.287 91 I C -0.206 175.839 176.117 -0.121 0.000 1.012 91 I CA -0.483 60.757 61.300 -0.101 0.000 1.195 91 I CB 1.219 39.187 38.000 -0.053 0.000 1.350 91 I HN 0.322 nan 8.210 nan 0.000 0.464 92 V N 5.504 125.313 119.914 -0.175 0.000 2.483 92 V HA 0.665 4.790 4.120 0.007 0.000 0.295 92 V C -0.427 175.544 176.094 -0.204 0.000 1.035 92 V CA -0.616 61.578 62.300 -0.176 0.000 0.896 92 V CB 1.651 33.354 31.823 -0.200 0.000 0.986 92 V HN 0.843 nan 8.190 nan 0.000 0.447 93 D N 0.994 121.287 120.400 -0.179 0.000 2.531 93 D HA 0.545 5.189 4.640 0.007 0.000 0.244 93 D C 0.049 176.247 176.300 -0.171 0.000 1.090 93 D CA -0.417 53.456 54.000 -0.212 0.000 0.989 93 D CB 1.910 42.600 40.800 -0.184 0.000 1.433 93 D HN 0.529 nan 8.370 nan 0.000 0.492 94 T N -2.243 112.215 114.554 -0.159 0.000 3.268 94 T HA 0.557 4.911 4.350 0.007 0.000 0.258 94 T C 0.796 175.436 174.700 -0.099 0.000 0.966 94 T CA -0.538 61.514 62.100 -0.080 0.000 0.952 94 T CB -0.289 68.592 68.868 0.022 0.000 1.132 94 T HN 0.550 nan 8.240 nan 0.000 0.536 95 G N 0.838 109.559 108.800 -0.131 0.000 2.489 95 G HA2 0.470 4.435 3.960 0.007 0.000 0.271 95 G HA3 0.470 4.435 3.960 0.007 0.000 0.271 95 G C 0.757 175.592 174.900 -0.108 0.000 1.427 95 G CA -0.794 44.224 45.100 -0.137 0.000 1.057 95 G HN 0.414 nan 8.290 nan 0.000 0.532 96 I N -0.122 120.389 120.570 -0.098 0.000 2.756 96 I HA 0.178 4.352 4.170 0.007 0.000 0.262 96 I C 1.498 177.549 176.117 -0.110 0.000 1.225 96 I CA 1.621 62.848 61.300 -0.122 0.000 1.472 96 I CB -0.553 37.409 38.000 -0.064 0.000 1.094 96 I HN 0.981 nan 8.210 nan 0.000 0.454 97 G N 0.757 109.537 108.800 -0.034 0.000 2.750 97 G HA2 -0.275 3.689 3.960 0.007 0.000 0.228 97 G HA3 -0.275 3.689 3.960 0.007 0.000 0.228 97 G C -0.372 174.612 174.900 0.141 0.000 1.367 97 G CA -0.046 45.072 45.100 0.029 0.000 0.871 97 G HN 0.248 nan 8.290 nan 0.000 0.560 98 M N 0.645 120.321 119.600 0.128 0.000 2.446 98 M HA 0.480 4.964 4.480 0.007 0.000 0.294 98 M C 0.674 176.997 176.300 0.038 0.000 1.158 98 M CA -0.315 55.013 55.300 0.045 0.000 0.899 98 M CB 2.659 35.217 32.600 -0.071 0.000 1.687 98 M HN 1.120 nan 8.290 nan 0.000 0.455 99 T N -1.925 112.563 114.554 -0.110 0.000 2.816 99 T HA 0.295 4.649 4.350 0.007 0.000 0.282 99 T C 0.922 175.513 174.700 -0.182 0.000 0.993 99 T CA -0.632 61.400 62.100 -0.113 0.000 0.994 99 T CB 1.386 70.126 68.868 -0.212 0.000 1.025 99 T HN 0.814 nan 8.240 nan 0.000 0.529 100 K N 0.231 120.426 120.400 -0.343 0.000 2.063 100 K HA -0.127 4.197 4.320 0.007 0.000 0.208 100 K C 2.410 178.809 176.600 -0.335 0.000 1.048 100 K CA 1.377 57.276 56.287 -0.645 0.000 0.928 100 K CB -0.857 31.057 32.500 -0.977 0.000 0.713 100 K HN 0.738 nan 8.250 nan 0.000 0.442 101 A N 1.450 124.132 122.820 -0.230 0.000 1.930 101 A HA -0.173 4.151 4.320 0.007 0.000 0.217 101 A C 1.664 179.152 177.584 -0.160 0.000 1.175 101 A CA 1.836 53.775 52.037 -0.164 0.000 0.627 101 A CB -0.410 18.520 19.000 -0.116 0.000 0.815 101 A HN 0.366 nan 8.150 nan 0.000 0.443 102 D N 0.063 120.361 120.400 -0.170 0.000 2.097 102 D HA -0.112 4.533 4.640 0.007 0.000 0.195 102 D C 2.005 178.179 176.300 -0.211 0.000 0.989 102 D CA 0.879 54.778 54.000 -0.168 0.000 0.827 102 D CB -0.334 40.368 40.800 -0.163 0.000 0.966 102 D HN 0.413 nan 8.370 nan 0.000 0.456 103 L N 0.548 121.637 121.223 -0.224 0.000 1.989 103 L HA -0.198 4.147 4.340 0.007 0.000 0.211 103 L C 2.591 179.311 176.870 -0.250 0.000 1.071 103 L CA 0.986 55.666 54.840 -0.267 0.000 0.749 103 L CB -0.344 41.630 42.059 -0.142 0.000 0.890 103 L HN 0.026 nan 8.230 nan 0.000 0.431 104 I N -0.169 120.296 120.570 -0.175 0.000 2.208 104 I HA -0.298 3.876 4.170 0.007 0.000 0.245 104 I C 1.295 177.336 176.117 -0.127 0.000 1.097 104 I CA 0.976 62.177 61.300 -0.165 0.000 1.363 104 I CB -0.327 37.482 38.000 -0.319 0.000 1.051 104 I HN 0.266 nan 8.210 nan 0.000 0.413 105 N N 2.111 120.735 118.700 -0.127 0.000 3.193 105 N HA -0.029 4.715 4.740 0.007 0.000 0.312 105 N C -0.488 174.968 175.510 -0.090 0.000 1.261 105 N CA 0.218 53.223 53.050 -0.075 0.000 1.208 105 N CB -1.328 37.117 38.487 -0.070 0.000 1.471 105 N HN 0.236 nan 8.380 nan 0.000 0.548 106 N N 0.603 119.249 118.700 -0.090 0.000 2.721 106 N HA -0.234 4.511 4.740 0.007 0.000 0.249 106 N C -0.729 174.646 175.510 -0.225 0.000 1.072 106 N CA 0.509 53.530 53.050 -0.048 0.000 0.710 106 N CB -1.172 37.372 38.487 0.095 0.000 0.993 106 N HN 0.380 nan 8.380 nan 0.000 0.547 107 L N -2.569 118.405 121.223 -0.415 0.000 3.634 107 L HA -0.267 4.077 4.340 0.007 0.000 0.423 107 L C 1.363 178.018 176.870 -0.358 0.000 1.253 107 L CA 1.062 55.568 54.840 -0.557 0.000 0.885 107 L CB -2.018 39.433 42.059 -1.014 0.000 1.789 107 L HN 0.643 nan 8.230 nan 0.000 0.904 108 G N -2.119 106.544 108.800 -0.229 0.000 2.155 108 G HA2 -0.288 3.677 3.960 0.007 0.000 0.257 108 G HA3 -0.288 3.677 3.960 0.007 0.000 0.257 108 G C 0.370 175.205 174.900 -0.107 0.000 0.983 108 G CA 0.900 45.908 45.100 -0.153 0.000 0.676 108 G HN 1.014 nan 8.290 nan 0.000 0.528 109 T N -1.438 113.063 114.554 -0.089 0.000 2.927 109 T HA 0.631 4.986 4.350 0.007 0.000 0.281 109 T C 0.750 175.454 174.700 0.007 0.000 0.998 109 T CA -0.345 61.740 62.100 -0.025 0.000 1.019 109 T CB 1.522 70.412 68.868 0.037 0.000 1.061 109 T HN 1.098 nan 8.240 nan 0.000 0.518 110 I N -0.200 120.385 120.570 0.023 0.000 2.664 110 I HA 0.554 4.728 4.170 0.007 0.000 0.291 110 I C 1.423 177.571 176.117 0.052 0.000 1.120 110 I CA -1.034 60.285 61.300 0.031 0.000 1.503 110 I CB -1.014 37.002 38.000 0.025 0.000 1.506 110 I HN 0.733 nan 8.210 nan 0.000 0.621 111 A N 2.126 124.983 122.820 0.061 0.000 2.014 111 A HA -0.104 4.220 4.320 0.007 0.000 0.218 111 A C 2.314 179.911 177.584 0.022 0.000 1.163 111 A CA 1.183 53.256 52.037 0.060 0.000 0.652 111 A CB -0.241 18.809 19.000 0.084 0.000 0.808 111 A HN 0.615 nan 8.150 nan 0.000 0.449 112 K N 0.531 120.948 120.400 0.027 0.000 2.001 112 K HA -0.143 4.181 4.320 0.007 0.000 0.208 112 K C 2.347 178.961 176.600 0.023 0.000 1.048 112 K CA 1.871 58.170 56.287 0.019 0.000 0.932 112 K CB -0.218 32.298 32.500 0.027 0.000 0.715 112 K HN 0.562 nan 8.250 nan 0.000 0.437 113 S N -0.323 115.398 115.700 0.035 0.000 2.371 113 S HA -0.039 4.435 4.470 0.007 0.000 0.224 113 S C 2.238 176.881 174.600 0.072 0.000 1.029 113 S CA 0.882 59.109 58.200 0.045 0.000 0.978 113 S CB -0.838 62.389 63.200 0.046 0.000 0.833 113 S HN 0.477 nan 8.310 nan 0.000 0.466 114 G N 1.453 110.305 108.800 0.088 0.000 2.440 114 G HA2 -0.165 3.800 3.960 0.007 0.000 0.218 114 G HA3 -0.165 3.800 3.960 0.007 0.000 0.218 114 G C 1.484 176.453 174.900 0.115 0.000 1.154 114 G CA 1.508 46.694 45.100 0.144 0.000 0.767 114 G HN 0.544 nan 8.290 nan 0.000 0.552 115 T N 0.620 115.207 114.554 0.056 0.000 2.777 115 T HA -0.038 4.317 4.350 0.007 0.000 0.266 115 T C 2.370 177.066 174.700 -0.007 0.000 1.040 115 T CA 1.279 63.401 62.100 0.036 0.000 1.141 115 T CB -0.121 68.733 68.868 -0.024 0.000 0.868 115 T HN 0.253 nan 8.240 nan 0.000 0.444 116 K N 1.133 121.525 120.400 -0.013 0.000 2.057 116 K HA 0.017 4.341 4.320 0.007 0.000 0.207 116 K C 2.670 179.231 176.600 -0.064 0.000 1.049 116 K CA 1.257 57.522 56.287 -0.038 0.000 0.931 116 K CB -0.346 32.145 32.500 -0.014 0.000 0.714 116 K HN 0.294 nan 8.250 nan 0.000 0.440 117 A N 1.216 124.021 122.820 -0.024 0.000 1.933 117 A HA -0.177 4.147 4.320 0.007 0.000 0.218 117 A C 1.969 179.320 177.584 -0.388 0.000 1.175 117 A CA 1.134 53.152 52.037 -0.032 0.000 0.628 117 A CB -0.619 18.514 19.000 0.222 0.000 0.814 117 A HN 0.314 nan 8.150 nan 0.000 0.444 118 F N 0.324 119.784 119.950 -0.818 0.000 2.134 118 F HA -0.153 4.378 4.527 0.007 0.000 0.299 118 F C 2.187 177.628 175.800 -0.598 0.000 1.097 118 F CA 1.513 58.781 58.000 -1.221 0.000 1.264 118 F CB -0.344 38.205 39.000 -0.751 0.000 1.001 118 F HN 0.091 nan 8.300 nan 0.000 0.479 119 M N 0.287 119.619 119.600 -0.447 0.000 2.086 119 M HA -0.205 4.279 4.480 0.007 0.000 0.261 119 M C 2.090 178.197 176.300 -0.322 0.000 1.067 119 M CA 1.629 56.681 55.300 -0.414 0.000 1.116 119 M CB -1.522 30.934 32.600 -0.240 0.000 1.348 119 M HN 0.238 nan 8.290 nan 0.000 0.407 120 E N 0.215 120.277 120.200 -0.230 0.000 2.110 120 E HA -0.113 4.242 4.350 0.007 0.000 0.193 120 E C 2.105 178.624 176.600 -0.135 0.000 0.988 120 E CA 1.195 57.510 56.400 -0.142 0.000 0.804 120 E CB -0.155 29.499 29.700 -0.077 0.000 0.745 120 E HN 0.514 nan 8.360 nan 0.000 0.458 121 A N 1.241 123.951 122.820 -0.183 0.000 1.902 121 A HA -0.167 4.157 4.320 0.007 0.000 0.217 121 A C 2.185 179.688 177.584 -0.135 0.000 1.181 121 A CA 1.080 53.063 52.037 -0.090 0.000 0.623 121 A CB -0.645 18.346 19.000 -0.016 0.000 0.818 121 A HN 0.140 nan 8.150 nan 0.000 0.443 122 L N -1.182 119.856 121.223 -0.309 0.000 2.131 122 L HA -0.214 4.130 4.340 0.007 0.000 0.210 122 L C 2.710 179.478 176.870 -0.170 0.000 1.092 122 L CA 1.191 55.854 54.840 -0.294 0.000 0.759 122 L CB -0.379 41.387 42.059 -0.488 0.000 0.903 122 L HN 0.313 nan 8.230 nan 0.000 0.435 123 Q N -0.259 119.450 119.800 -0.152 0.000 2.291 123 Q HA -0.023 4.322 4.340 0.007 0.000 0.205 123 Q C 1.610 177.577 176.000 -0.055 0.000 0.970 123 Q CA 1.321 57.068 55.803 -0.094 0.000 0.876 123 Q CB -0.077 28.608 28.738 -0.088 0.000 0.935 123 Q HN 0.450 nan 8.270 nan 0.000 0.455 124 A N -1.839 120.955 122.820 -0.044 0.000 2.574 124 A HA 0.585 4.909 4.320 0.007 0.000 0.283 124 A C 0.999 178.586 177.584 0.006 0.000 1.270 124 A CA 0.395 52.426 52.037 -0.011 0.000 0.945 124 A CB -0.110 18.891 19.000 0.002 0.000 1.127 124 A HN 0.292 nan 8.150 nan 0.000 0.522 125 G N -1.726 107.074 108.800 -0.001 0.000 2.184 125 G HA2 0.156 4.120 3.960 0.007 0.000 0.206 125 G HA3 0.156 4.120 3.960 0.007 0.000 0.206 125 G C 0.548 175.469 174.900 0.036 0.000 0.995 125 G CA 0.045 45.156 45.100 0.019 0.000 0.651 125 G HN 1.542 nan 8.290 nan 0.000 0.511 126 A N 0.483 123.324 122.820 0.036 0.000 2.346 126 A HA 0.608 4.932 4.320 0.007 0.000 0.252 126 A C 0.520 178.126 177.584 0.037 0.000 1.089 126 A CA 0.660 52.744 52.037 0.077 0.000 0.797 126 A CB 0.328 19.411 19.000 0.137 0.000 1.047 126 A HN 0.865 nan 8.150 nan 0.000 0.494 127 D N -0.876 119.572 120.400 0.079 0.000 2.687 127 D HA 0.329 4.973 4.640 0.007 0.000 0.264 127 D C 0.600 176.912 176.300 0.019 0.000 1.091 127 D CA -0.581 53.429 54.000 0.016 0.000 1.123 127 D CB 1.044 41.896 40.800 0.087 0.000 1.407 127 D HN 0.274 nan 8.370 nan 0.000 0.591 128 I N 0.514 120.928 120.570 -0.260 0.000 2.493 128 I HA -0.244 3.930 4.170 0.007 0.000 0.254 128 I C 2.491 178.557 176.117 -0.085 0.000 1.160 128 I CA 1.359 62.532 61.300 -0.211 0.000 1.445 128 I CB -0.170 37.378 38.000 -0.754 0.000 1.086 128 I HN 0.444 nan 8.210 nan 0.000 0.433 129 S N 0.570 116.229 115.700 -0.069 0.000 2.500 129 S HA -0.122 4.352 4.470 0.007 0.000 0.239 129 S C 1.729 176.349 174.600 0.033 0.000 0.989 129 S CA 0.786 59.010 58.200 0.041 0.000 0.951 129 S CB -0.420 62.855 63.200 0.126 0.000 0.759 129 S HN 0.451 nan 8.310 nan 0.000 0.523 130 M N 0.585 120.250 119.600 0.109 0.000 2.563 130 M HA 0.334 4.818 4.480 0.007 0.000 0.231 130 M C 1.726 178.057 176.300 0.050 0.000 1.136 130 M CA 0.103 55.485 55.300 0.137 0.000 1.026 130 M CB -0.379 32.392 32.600 0.286 0.000 1.597 130 M HN 0.356 nan 8.290 nan 0.000 0.495 131 I N 0.813 121.260 120.570 -0.205 0.000 2.194 131 I HA -0.243 3.932 4.170 0.007 0.000 0.246 131 I C 2.189 178.120 176.117 -0.311 0.000 1.093 131 I CA 1.755 62.642 61.300 -0.688 0.000 1.355 131 I CB -0.170 37.506 38.000 -0.540 0.000 1.046 131 I HN 0.365 nan 8.210 nan 0.000 0.413 132 G N -0.394 108.303 108.800 -0.172 0.000 2.470 132 G HA2 -0.263 3.701 3.960 0.007 0.000 0.220 132 G HA3 -0.263 3.701 3.960 0.007 0.000 0.220 132 G C 1.427 176.238 174.900 -0.149 0.000 1.121 132 G CA 0.537 45.563 45.100 -0.124 0.000 0.766 132 G HN 0.549 nan 8.290 nan 0.000 0.553 133 Q N -0.927 118.747 119.800 -0.210 0.000 2.436 133 Q HA 0.074 4.418 4.340 0.007 0.000 0.209 133 Q C 0.938 176.548 176.000 -0.650 0.000 0.965 133 Q CA 0.510 56.068 55.803 -0.408 0.000 0.910 133 Q CB -0.016 28.428 28.738 -0.490 0.000 0.980 133 Q HN 0.620 nan 8.270 nan 0.000 0.491 134 F N -1.302 118.561 119.950 -0.145 0.000 2.661 134 F HA 0.336 4.868 4.527 0.007 0.000 0.306 134 F C 1.315 177.065 175.800 -0.085 0.000 1.094 134 F CA 0.180 58.117 58.000 -0.104 0.000 1.254 134 F CB 1.007 39.936 39.000 -0.118 0.000 1.040 134 F HN 0.046 nan 8.300 nan 0.000 0.562 135 G N 0.669 109.470 108.800 0.002 0.000 2.159 135 G HA2 -0.288 3.676 3.960 0.007 0.000 0.256 135 G HA3 -0.288 3.676 3.960 0.007 0.000 0.256 135 G C 0.581 175.509 174.900 0.047 0.000 0.977 135 G CA 0.520 45.625 45.100 0.008 0.000 0.652 135 G HN 0.581 nan 8.290 nan 0.000 0.531 136 V N -2.208 117.740 119.914 0.056 0.000 3.006 136 V HA 0.703 4.828 4.120 0.007 0.000 0.357 136 V C 1.862 178.044 176.094 0.147 0.000 1.377 136 V CA 0.985 63.387 62.300 0.171 0.000 1.198 136 V CB 0.060 31.980 31.823 0.162 0.000 1.216 136 V HN 0.759 nan 8.190 nan 0.000 0.520 137 G N 0.581 109.397 108.800 0.026 0.000 2.470 137 G HA2 -0.257 3.707 3.960 0.007 0.000 0.220 137 G HA3 -0.257 3.707 3.960 0.007 0.000 0.220 137 G C 1.114 176.003 174.900 -0.018 0.000 1.121 137 G CA 1.095 46.182 45.100 -0.021 0.000 0.766 137 G HN 0.607 nan 8.290 nan 0.000 0.553 138 F N 1.323 121.177 119.950 -0.161 0.000 2.087 138 F HA -0.190 4.340 4.527 0.006 0.000 0.299 138 F C 2.175 177.826 175.800 -0.249 0.000 1.100 138 F CA 1.234 59.051 58.000 -0.305 0.000 1.226 138 F CB -0.380 38.279 39.000 -0.570 0.000 0.983 138 F HN 0.241 nan 8.300 nan 0.000 0.479 139 Y N 0.617 120.768 120.300 -0.248 0.000 2.616 139 Y HA -0.079 4.475 4.550 0.007 0.000 0.296 139 Y C 2.802 178.638 175.900 -0.106 0.000 1.154 139 Y CA 0.826 58.807 58.100 -0.199 0.000 1.325 139 Y CB -1.165 37.283 38.460 -0.020 0.000 1.007 139 Y HN 0.251 nan 8.280 nan 0.000 0.542 140 S N -0.072 115.611 115.700 -0.030 0.000 2.442 140 S HA -0.234 4.241 4.470 0.007 0.000 0.236 140 S C 2.301 176.847 174.600 -0.091 0.000 1.007 140 S CA 0.642 58.833 58.200 -0.015 0.000 0.965 140 S CB -0.625 62.572 63.200 -0.004 0.000 0.773 140 S HN 0.409 nan 8.310 nan 0.000 0.504 141 A N 1.048 123.694 122.820 -0.290 0.000 1.971 141 A HA -0.158 4.166 4.320 0.007 0.000 0.222 141 A C 1.844 179.109 177.584 -0.531 0.000 1.182 141 A CA 1.812 53.551 52.037 -0.497 0.000 0.649 141 A CB -1.296 17.211 19.000 -0.822 0.000 0.818 141 A HN 0.713 nan 8.150 nan 0.000 0.458 142 Y N -0.245 119.937 120.300 -0.196 0.000 2.578 142 Y HA 0.126 4.680 4.550 0.006 0.000 0.297 142 Y C 1.860 177.704 175.900 -0.093 0.000 1.176 142 Y CA 0.354 58.388 58.100 -0.110 0.000 1.315 142 Y CB -0.371 38.063 38.460 -0.044 0.000 1.031 142 Y HN 0.217 nan 8.280 nan 0.000 0.524 143 L N -0.719 120.490 121.223 -0.023 0.000 2.131 143 L HA -0.167 4.177 4.340 0.007 0.000 0.210 143 L C 1.953 178.757 176.870 -0.109 0.000 1.092 143 L CA 1.446 56.271 54.840 -0.025 0.000 0.759 143 L CB -0.375 41.687 42.059 0.006 0.000 0.903 143 L HN 0.300 nan 8.230 nan 0.000 0.435 144 V N -5.290 114.446 119.914 -0.296 0.000 3.562 144 V HA 0.478 4.602 4.120 0.007 0.000 0.270 144 V C 0.704 176.642 176.094 -0.261 0.000 1.418 144 V CA 0.016 62.110 62.300 -0.344 0.000 1.033 144 V CB 0.098 31.460 31.823 -0.769 0.000 0.820 144 V HN 0.094 nan 8.190 nan 0.000 0.441 145 A N 1.530 124.182 122.820 -0.280 0.000 2.304 145 A HA 0.657 4.982 4.320 0.007 0.000 0.323 145 A C 0.956 178.516 177.584 -0.041 0.000 1.195 145 A CA 0.146 52.068 52.037 -0.192 0.000 0.826 145 A CB 1.075 19.887 19.000 -0.313 0.000 1.184 145 A HN 0.568 nan 8.150 nan 0.000 0.496 146 E N 1.875 122.099 120.200 0.040 0.000 2.208 146 E HA -0.019 4.335 4.350 0.007 0.000 0.193 146 E C 0.534 177.231 176.600 0.161 0.000 0.988 146 E CA 0.980 57.446 56.400 0.110 0.000 0.828 146 E CB 0.104 29.852 29.700 0.080 0.000 0.763 146 E HN 0.498 nan 8.360 nan 0.000 0.478 147 K N 0.491 120.969 120.400 0.130 0.000 2.498 147 K HA 0.412 4.736 4.320 0.007 0.000 0.254 147 K C -1.908 174.815 176.600 0.205 0.000 0.933 147 K CA -0.762 55.614 56.287 0.148 0.000 0.806 147 K CB 2.636 35.108 32.500 -0.048 0.000 1.301 147 K HN -0.036 nan 8.250 nan 0.000 0.432 148 V N 2.605 122.672 119.914 0.255 0.000 2.487 148 V HA 0.438 4.562 4.120 0.007 0.000 0.298 148 V C -0.771 175.607 176.094 0.474 0.000 1.028 148 V CA -0.689 61.796 62.300 0.308 0.000 0.860 148 V CB 1.875 33.802 31.823 0.174 0.000 0.991 148 V HN 0.881 nan 8.190 nan 0.000 0.427 149 T N 4.074 118.893 114.554 0.440 0.000 2.779 149 T HA 0.594 4.949 4.350 0.007 0.000 0.280 149 T C -0.428 174.499 174.700 0.378 0.000 0.987 149 T CA -0.446 61.905 62.100 0.418 0.000 0.966 149 T CB 1.669 70.755 68.868 0.363 0.000 0.933 149 T HN 0.337 nan 8.240 nan 0.000 0.442 150 V N 4.979 125.164 119.914 0.452 0.000 2.357 150 V HA 0.470 4.595 4.120 0.007 0.000 0.284 150 V C -0.223 175.989 176.094 0.197 0.000 1.018 150 V CA -0.752 61.687 62.300 0.233 0.000 0.841 150 V CB 0.993 32.830 31.823 0.023 0.000 0.991 150 V HN 0.799 nan 8.190 nan 0.000 0.437 151 I N 4.083 124.724 120.570 0.118 0.000 2.377 151 I HA 0.626 4.800 4.170 0.007 0.000 0.293 151 I C 0.154 176.307 176.117 0.059 0.000 0.987 151 I CA 0.017 61.379 61.300 0.103 0.000 1.185 151 I CB 2.054 40.102 38.000 0.080 0.000 1.341 151 I HN 0.594 nan 8.210 nan 0.000 0.455 152 T N 4.612 119.215 114.554 0.081 0.000 2.923 152 T HA 0.543 4.897 4.350 0.007 0.000 0.311 152 T C -1.372 173.382 174.700 0.091 0.000 1.183 152 T CA -0.700 61.436 62.100 0.061 0.000 1.020 152 T CB 1.376 70.268 68.868 0.040 0.000 1.165 152 T HN 0.487 nan 8.240 nan 0.000 0.482 153 K N 2.787 123.227 120.400 0.068 0.000 2.640 153 K HA 0.375 4.699 4.320 0.007 0.000 0.245 153 K C -1.240 175.412 176.600 0.086 0.000 0.962 153 K CA -0.684 55.647 56.287 0.073 0.000 0.896 153 K CB 0.477 32.992 32.500 0.025 0.000 1.147 153 K HN 0.717 nan 8.250 nan 0.000 0.445 154 H N 3.303 122.396 119.070 0.039 0.000 2.482 154 H HA 0.270 4.830 4.556 0.007 0.000 0.344 154 H C 0.294 175.637 175.328 0.025 0.000 1.151 154 H CA -0.032 56.031 56.048 0.025 0.000 1.300 154 H CB 1.429 31.210 29.762 0.032 0.000 1.494 154 H HN 0.636 nan 8.280 nan 0.000 0.542 155 N N 1.899 120.505 118.700 -0.157 0.000 2.137 155 N HA -0.152 4.592 4.740 0.007 0.000 0.190 155 N C 0.250 175.844 175.510 0.139 0.000 1.017 155 N CA 1.143 54.179 53.050 -0.023 0.000 0.859 155 N CB 0.028 38.453 38.487 -0.102 0.000 1.002 155 N HN 0.598 nan 8.380 nan 0.000 0.428 156 D N 0.376 121.005 120.400 0.383 0.000 2.352 156 D HA 0.110 4.754 4.640 0.007 0.000 0.236 156 D C -0.260 176.140 176.300 0.166 0.000 1.148 156 D CA 0.424 54.571 54.000 0.244 0.000 0.844 156 D CB 0.154 41.081 40.800 0.212 0.000 0.933 156 D HN 0.162 nan 8.370 nan 0.000 0.507 157 D N -0.563 119.940 120.400 0.173 0.000 2.738 157 D HA 0.101 4.746 4.640 0.007 0.000 0.308 157 D C -0.577 175.788 176.300 0.108 0.000 1.311 157 D CA -0.438 53.661 54.000 0.165 0.000 0.799 157 D CB 1.431 42.371 40.800 0.234 0.000 1.332 157 D HN -0.300 nan 8.370 nan 0.000 0.441 158 E N 0.321 120.552 120.200 0.051 0.000 2.322 158 E HA 0.202 4.557 4.350 0.007 0.000 0.257 158 E C -0.289 176.143 176.600 -0.279 0.000 1.155 158 E CA -0.460 55.848 56.400 -0.154 0.000 0.936 158 E CB 0.669 30.197 29.700 -0.288 0.000 1.130 158 E HN 0.308 nan 8.360 nan 0.000 0.465 159 Q N 0.683 120.306 119.800 -0.294 0.000 2.286 159 Q HA 0.191 4.536 4.340 0.007 0.000 0.257 159 Q C -1.473 174.300 176.000 -0.378 0.000 0.941 159 Q CA 0.000 55.685 55.803 -0.198 0.000 0.912 159 Q CB 0.348 29.029 28.738 -0.095 0.000 1.192 159 Q HN 0.327 nan 8.270 nan 0.000 0.410 160 Y N 0.927 121.263 120.300 0.060 0.000 2.524 160 Y HA 0.671 5.225 4.550 0.007 0.000 0.344 160 Y C -0.347 175.615 175.900 0.103 0.000 1.012 160 Y CA -0.971 57.178 58.100 0.081 0.000 1.068 160 Y CB 2.279 40.790 38.460 0.086 0.000 1.249 160 Y HN 0.660 nan 8.280 nan 0.000 0.468 161 A N 2.272 125.270 122.820 0.297 0.000 2.311 161 A HA 0.489 4.813 4.320 0.007 0.000 0.306 161 A C -1.749 176.029 177.584 0.322 0.000 1.189 161 A CA -0.556 51.636 52.037 0.258 0.000 0.791 161 A CB 0.210 19.317 19.000 0.179 0.000 1.172 161 A HN 0.853 nan 8.150 nan 0.000 0.481 162 W N 2.182 123.564 121.300 0.137 0.000 2.449 162 W HA 0.659 5.325 4.660 0.010 0.000 0.331 162 W C -0.122 176.504 176.519 0.178 0.000 1.119 162 W CA -0.113 57.323 57.345 0.151 0.000 1.240 162 W CB 0.888 30.376 29.460 0.047 0.000 1.251 162 W HN 0.749 nan 8.180 nan 0.000 0.576 163 E N 3.272 123.236 120.200 -0.393 0.000 2.372 163 E HA 0.471 4.826 4.350 0.007 0.000 0.279 163 E C -1.826 174.364 176.600 -0.684 0.000 0.946 163 E CA -0.659 55.541 56.400 -0.334 0.000 0.769 163 E CB 2.096 31.751 29.700 -0.075 0.000 1.230 163 E HN 0.264 nan 8.360 nan 0.000 0.442 164 S N 1.269 116.784 115.700 -0.308 0.000 2.548 164 S HA 0.308 4.783 4.470 0.007 0.000 0.278 164 S C -1.127 173.619 174.600 0.243 0.000 1.150 164 S CA -0.541 57.638 58.200 -0.035 0.000 0.907 164 S CB 1.536 64.809 63.200 0.122 0.000 1.108 164 S HN 0.332 nan 8.310 nan 0.000 0.459 165 S N 3.020 118.826 115.700 0.176 0.000 2.552 165 S HA 0.618 5.092 4.470 0.007 0.000 0.246 165 S C 0.941 175.643 174.600 0.170 0.000 1.019 165 S CA 0.184 58.506 58.200 0.204 0.000 1.045 165 S CB -0.297 62.960 63.200 0.095 0.000 0.784 165 S HN 1.548 nan 8.310 nan 0.000 0.453 166 A N 1.458 124.376 122.820 0.163 0.000 5.585 166 A HA 0.020 4.345 4.320 0.007 0.000 0.295 166 A C 1.543 179.217 177.584 0.150 0.000 1.985 166 A CA 0.844 52.926 52.037 0.075 0.000 0.716 166 A CB -1.854 17.054 19.000 -0.153 0.000 1.237 166 A HN 1.828 nan 8.150 nan 0.000 0.371 167 G N -2.140 106.712 108.800 0.087 0.000 2.175 167 G HA2 0.308 4.273 3.960 0.007 0.000 0.265 167 G HA3 0.308 4.273 3.960 0.007 0.000 0.265 167 G C 1.373 176.346 174.900 0.123 0.000 0.979 167 G CA 1.098 46.247 45.100 0.082 0.000 0.663 167 G HN 3.173 nan 8.290 nan 0.000 0.533 168 G N -2.126 106.821 108.800 0.245 0.000 2.176 168 G HA2 0.212 4.176 3.960 0.007 0.000 0.232 168 G HA3 0.212 4.176 3.960 0.007 0.000 0.232 168 G C 0.515 175.593 174.900 0.296 0.000 0.986 168 G CA 1.343 46.634 45.100 0.318 0.000 0.643 168 G HN 2.582 nan 8.290 nan 0.000 0.522 169 S N -0.521 115.271 115.700 0.153 0.000 2.595 169 S HA 0.914 5.389 4.470 0.007 0.000 0.281 169 S C -0.695 173.733 174.600 -0.286 0.000 1.117 169 S CA -0.252 57.830 58.200 -0.196 0.000 0.873 169 S CB 2.613 65.719 63.200 -0.157 0.000 1.108 169 S HN 1.740 nan 8.310 nan 0.000 0.477 170 F N -0.726 118.876 119.950 -0.579 0.000 2.613 170 F HA 0.876 5.407 4.527 0.006 0.000 0.314 170 F C -0.517 175.077 175.800 -0.342 0.000 1.075 170 F CA -0.709 56.935 58.000 -0.593 0.000 0.945 170 F CB 1.375 39.849 39.000 -0.875 0.000 1.310 170 F HN 0.783 nan 8.300 nan 0.000 0.467 171 T N -0.050 114.374 114.554 -0.217 0.000 2.918 171 T HA 0.822 5.176 4.350 0.007 0.000 0.286 171 T C -1.190 173.560 174.700 0.084 0.000 1.026 171 T CA -0.823 61.225 62.100 -0.086 0.000 1.031 171 T CB 1.707 70.525 68.868 -0.083 0.000 1.046 171 T HN 0.721 nan 8.240 nan 0.000 0.479 172 V N 2.730 122.775 119.914 0.220 0.000 2.638 172 V HA 0.751 4.875 4.120 0.007 0.000 0.306 172 V C -0.098 176.135 176.094 0.231 0.000 1.052 172 V CA -1.023 61.443 62.300 0.277 0.000 0.885 172 V CB 1.658 33.684 31.823 0.338 0.000 0.999 172 V HN 1.157 nan 8.190 nan 0.000 0.424 173 R N 1.377 122.022 120.500 0.241 0.000 2.836 173 R HA 0.682 5.027 4.340 0.007 0.000 0.269 173 R C -0.798 175.670 176.300 0.280 0.000 1.010 173 R CA -0.682 55.547 56.100 0.215 0.000 0.930 173 R CB 1.649 32.022 30.300 0.123 0.000 1.218 173 R HN 0.452 nan 8.270 nan 0.000 0.473 174 T N 1.097 115.761 114.554 0.183 0.000 2.919 174 T HA 0.019 4.373 4.350 0.007 0.000 0.302 174 T C -0.549 174.151 174.700 0.000 0.000 1.031 174 T CA 0.336 62.438 62.100 0.004 0.000 1.127 174 T CB 0.597 69.434 68.868 -0.052 0.000 0.952 174 T HN 0.481 nan 8.240 nan 0.000 0.540 175 D N 2.281 122.647 120.400 -0.057 0.000 2.274 175 D HA 0.249 4.893 4.640 0.007 0.000 0.239 175 D C -0.026 176.262 176.300 -0.020 0.000 1.104 175 D CA -0.441 53.555 54.000 -0.006 0.000 0.840 175 D CB 0.636 41.440 40.800 0.006 0.000 1.100 175 D HN 0.471 nan 8.370 nan 0.000 0.477 176 T N 1.294 115.850 114.554 0.003 0.000 2.832 176 T HA 0.550 4.904 4.350 0.007 0.000 0.296 176 T C 1.230 175.932 174.700 0.004 0.000 0.968 176 T CA -0.046 62.054 62.100 0.000 0.000 1.107 176 T CB 1.321 70.194 68.868 0.009 0.000 0.916 176 T HN 0.638 nan 8.240 nan 0.000 0.517 177 G N 2.980 111.779 108.800 -0.002 0.000 4.951 177 G HA2 -0.276 3.688 3.960 0.007 0.000 0.295 177 G HA3 -0.276 3.688 3.960 0.007 0.000 0.295 177 G C 0.066 174.968 174.900 0.004 0.000 1.540 177 G CA -0.047 45.055 45.100 0.003 0.000 1.044 177 G HN 0.870 nan 8.290 nan 0.000 0.731 178 E N 3.557 123.763 120.200 0.010 0.000 1.774 178 E HA 0.355 4.710 4.350 0.007 0.000 0.265 178 E C -2.187 174.419 176.600 0.009 0.000 1.207 178 E CA -1.212 55.196 56.400 0.014 0.000 1.054 178 E CB 0.328 30.040 29.700 0.021 0.000 1.074 178 E HN 0.213 nan 8.360 nan 0.000 0.433 179 P HA -0.025 nan 4.420 nan 0.000 0.276 179 P C 0.192 177.496 177.300 0.007 0.000 1.230 179 P CA 0.135 63.235 63.100 0.000 0.000 0.776 179 P CB 0.717 32.416 31.700 -0.003 0.000 0.888 180 M N 0.669 120.272 119.600 0.005 0.000 2.371 180 M HA 0.320 4.804 4.480 0.007 0.000 0.246 180 M C 1.015 177.320 176.300 0.008 0.000 1.103 180 M CA 0.743 56.048 55.300 0.009 0.000 1.010 180 M CB -0.059 32.543 32.600 0.004 0.000 1.457 180 M HN 0.479 nan 8.290 nan 0.000 0.486 181 G N 2.199 111.001 108.800 0.005 0.000 5.353 181 G HA2 -0.284 3.681 3.960 0.007 0.000 0.283 181 G HA3 -0.284 3.681 3.960 0.007 0.000 0.283 181 G C 0.122 175.019 174.900 -0.006 0.000 1.457 181 G CA 0.298 45.400 45.100 0.003 0.000 0.951 181 G HN 0.662 nan 8.290 nan 0.000 0.731 182 R N 0.282 120.776 120.500 -0.010 0.000 2.579 182 R HA 0.556 4.901 4.340 0.007 0.000 0.260 182 R C -0.040 176.240 176.300 -0.034 0.000 1.103 182 R CA 0.732 56.816 56.100 -0.028 0.000 0.942 182 R CB 0.966 31.237 30.300 -0.048 0.000 1.251 182 R HN 2.357 nan 8.270 nan 0.000 0.450 183 G N 0.896 109.672 108.800 -0.040 0.000 2.302 183 G HA2 0.031 3.995 3.960 0.007 0.000 0.276 183 G HA3 0.031 3.995 3.960 0.007 0.000 0.276 183 G C -1.532 173.342 174.900 -0.044 0.000 1.316 183 G CA -0.534 44.532 45.100 -0.055 0.000 0.988 183 G HN 0.534 nan 8.290 nan 0.000 0.479 184 T N 0.711 115.225 114.554 -0.065 0.000 2.893 184 T HA 0.668 5.022 4.350 0.007 0.000 0.293 184 T C -0.727 173.934 174.700 -0.066 0.000 1.027 184 T CA -0.576 61.487 62.100 -0.062 0.000 0.988 184 T CB 1.913 70.729 68.868 -0.088 0.000 1.043 184 T HN 0.567 nan 8.240 nan 0.000 0.461 185 K N 2.659 123.034 120.400 -0.041 0.000 2.502 185 K HA 0.593 4.917 4.320 0.007 0.000 0.254 185 K C -1.381 175.216 176.600 -0.006 0.000 0.947 185 K CA -0.572 55.692 56.287 -0.037 0.000 0.834 185 K CB 1.573 34.060 32.500 -0.021 0.000 1.112 185 K HN 0.353 nan 8.250 nan 0.000 0.427 186 V N 6.313 126.222 119.914 -0.009 0.000 2.328 186 V HA 0.380 4.505 4.120 0.007 0.000 0.278 186 V C -0.023 176.074 176.094 0.006 0.000 1.021 186 V CA -0.721 61.603 62.300 0.040 0.000 0.838 186 V CB 0.980 32.843 31.823 0.066 0.000 0.999 186 V HN 0.626 nan 8.190 nan 0.000 0.447 187 I N 6.169 126.752 120.570 0.022 0.000 2.307 187 I HA 0.347 4.521 4.170 0.007 0.000 0.289 187 I C -0.256 175.797 176.117 -0.106 0.000 1.021 187 I CA -0.230 61.020 61.300 -0.084 0.000 1.224 187 I CB 1.054 38.993 38.000 -0.101 0.000 1.376 187 I HN 0.373 nan 8.210 nan 0.000 0.470 188 L N 6.481 127.607 121.223 -0.161 0.000 2.261 188 L HA 0.312 4.657 4.340 0.007 0.000 0.289 188 L C 0.133 176.879 176.870 -0.206 0.000 1.059 188 L CA -0.517 54.227 54.840 -0.160 0.000 0.816 188 L CB -0.054 41.884 42.059 -0.201 0.000 1.191 188 L HN 0.522 nan 8.230 nan 0.000 0.431 189 H N 5.434 124.474 119.070 -0.050 0.000 3.004 189 H HA 0.247 4.807 4.556 0.006 0.000 0.267 189 H C -0.014 175.286 175.328 -0.046 0.000 1.165 189 H CA -0.450 55.583 56.048 -0.025 0.000 1.450 189 H CB 0.691 30.457 29.762 0.006 0.000 1.488 189 H HN 0.458 nan 8.280 nan 0.000 0.478 190 L N 3.044 124.280 121.223 0.022 0.000 2.439 190 L HA 0.080 4.424 4.340 0.007 0.000 0.269 190 L C 0.908 177.792 176.870 0.023 0.000 1.179 190 L CA -0.175 54.656 54.840 -0.015 0.000 0.828 190 L CB 0.631 42.687 42.059 -0.005 0.000 1.106 190 L HN 0.414 nan 8.230 nan 0.000 0.467 191 K N 1.449 121.856 120.400 0.011 0.000 2.380 191 K HA -0.060 4.264 4.320 0.007 0.000 0.267 191 K C 0.975 177.599 176.600 0.040 0.000 0.990 191 K CA 0.000 56.307 56.287 0.033 0.000 0.946 191 K CB 0.575 33.095 32.500 0.033 0.000 0.937 191 K HN 0.532 nan 8.250 nan 0.000 0.491 192 E N 1.460 121.685 120.200 0.041 0.000 2.097 192 E HA -0.251 4.103 4.350 0.007 0.000 0.196 192 E C 0.846 177.467 176.600 0.036 0.000 1.000 192 E CA 1.880 58.303 56.400 0.037 0.000 0.804 192 E CB 0.140 29.861 29.700 0.035 0.000 0.740 192 E HN 0.631 nan 8.360 nan 0.000 0.454 193 D N -0.758 119.667 120.400 0.042 0.000 2.328 193 D HA -0.076 4.568 4.640 0.007 0.000 0.221 193 D C 0.587 176.918 176.300 0.051 0.000 1.072 193 D CA 0.195 54.219 54.000 0.041 0.000 0.850 193 D CB 0.199 41.027 40.800 0.046 0.000 0.922 193 D HN 0.088 nan 8.370 nan 0.000 0.516 194 Q N 0.253 120.095 119.800 0.069 0.000 2.186 194 Q HA 0.105 4.449 4.340 0.007 0.000 0.241 194 Q C 1.044 177.116 176.000 0.120 0.000 0.849 194 Q CA 0.176 56.059 55.803 0.134 0.000 1.053 194 Q CB 0.547 29.382 28.738 0.163 0.000 1.146 194 Q HN 0.452 nan 8.270 nan 0.000 0.475 195 T N -2.478 112.098 114.554 0.037 0.000 3.113 195 T HA -0.130 4.224 4.350 0.007 0.000 0.263 195 T C 1.487 176.164 174.700 -0.039 0.000 1.143 195 T CA 0.935 63.047 62.100 0.020 0.000 1.090 195 T CB -0.011 68.863 68.868 0.010 0.000 0.922 195 T HN 0.519 nan 8.240 nan 0.000 0.521 196 E N 0.607 120.712 120.200 -0.159 0.000 2.160 196 E HA -0.237 4.117 4.350 0.007 0.000 0.195 196 E C 1.003 177.419 176.600 -0.308 0.000 0.991 196 E CA 1.120 57.344 56.400 -0.293 0.000 0.810 196 E CB -0.809 28.608 29.700 -0.471 0.000 0.742 196 E HN 0.661 nan 8.360 nan 0.000 0.466 197 Y N 0.768 121.108 120.300 0.066 0.000 2.578 197 Y HA 0.162 4.716 4.550 0.006 0.000 0.297 197 Y C 1.573 177.519 175.900 0.077 0.000 1.176 197 Y CA 0.347 58.513 58.100 0.110 0.000 1.315 197 Y CB 0.038 38.619 38.460 0.201 0.000 1.031 197 Y HN 0.041 nan 8.280 nan 0.000 0.524 198 L N -0.906 120.386 121.223 0.114 0.000 2.585 198 L HA 0.131 4.476 4.340 0.007 0.000 0.226 198 L C 0.445 177.344 176.870 0.047 0.000 1.113 198 L CA 0.046 54.932 54.840 0.077 0.000 0.876 198 L CB 0.084 42.173 42.059 0.051 0.000 1.072 198 L HN -0.060 nan 8.230 nan 0.000 0.468 199 E N 1.119 121.332 120.200 0.022 0.000 2.289 199 E HA -0.019 4.336 4.350 0.007 0.000 0.278 199 E C 0.652 177.264 176.600 0.022 0.000 1.032 199 E CA 0.069 56.474 56.400 0.008 0.000 0.854 199 E CB 1.703 31.389 29.700 -0.024 0.000 1.046 199 E HN 0.158 nan 8.360 nan 0.000 0.409 200 E N 4.062 124.277 120.200 0.024 0.000 2.085 200 E HA -0.243 4.111 4.350 0.007 0.000 0.194 200 E C 1.676 178.287 176.600 0.019 0.000 0.994 200 E CA 1.274 57.691 56.400 0.030 0.000 0.801 200 E CB 0.176 29.893 29.700 0.028 0.000 0.743 200 E HN 0.428 nan 8.360 nan 0.000 0.453 201 R N 0.148 120.652 120.500 0.006 0.000 2.115 201 R HA -0.094 4.250 4.340 0.007 0.000 0.230 201 R C 2.280 178.577 176.300 -0.005 0.000 1.111 201 R CA 1.213 57.311 56.100 -0.003 0.000 0.976 201 R CB -0.426 29.868 30.300 -0.009 0.000 0.870 201 R HN -0.022 nan 8.270 nan 0.000 0.445 202 R N 1.578 122.074 120.500 -0.007 0.000 2.066 202 R HA 0.053 4.397 4.340 0.007 0.000 0.232 202 R C 2.185 178.508 176.300 0.039 0.000 1.131 202 R CA 1.475 57.571 56.100 -0.007 0.000 0.955 202 R CB -0.502 29.763 30.300 -0.059 0.000 0.851 202 R HN 0.333 nan 8.270 nan 0.000 0.432 203 I N 0.457 121.061 120.570 0.056 0.000 2.252 203 I HA -0.264 3.910 4.170 0.007 0.000 0.245 203 I C 2.189 178.320 176.117 0.023 0.000 1.102 203 I CA 1.398 62.738 61.300 0.067 0.000 1.385 203 I CB -0.255 37.788 38.000 0.071 0.000 1.064 203 I HN 0.158 nan 8.210 nan 0.000 0.414 204 K N 0.506 120.913 120.400 0.012 0.000 2.057 204 K HA -0.259 4.065 4.320 0.007 0.000 0.207 204 K C 2.092 178.674 176.600 -0.029 0.000 1.049 204 K CA 1.681 57.962 56.287 -0.010 0.000 0.931 204 K CB -0.234 32.261 32.500 -0.008 0.000 0.714 204 K HN 0.360 nan 8.250 nan 0.000 0.440 205 E N 1.058 121.245 120.200 -0.022 0.000 2.085 205 E HA -0.207 4.147 4.350 0.007 0.000 0.194 205 E C 1.934 178.501 176.600 -0.055 0.000 0.994 205 E CA 1.161 57.537 56.400 -0.039 0.000 0.801 205 E CB -0.023 29.661 29.700 -0.027 0.000 0.743 205 E HN 0.266 nan 8.360 nan 0.000 0.453 206 I N 0.270 120.829 120.570 -0.019 0.000 2.286 206 I HA -0.204 3.970 4.170 0.007 0.000 0.245 206 I C 2.391 178.482 176.117 -0.043 0.000 1.104 206 I CA 0.378 61.673 61.300 -0.008 0.000 1.397 206 I CB -0.038 37.991 38.000 0.048 0.000 1.072 206 I HN 0.031 nan 8.210 nan 0.000 0.417 207 V N 1.038 120.922 119.914 -0.049 0.000 2.287 207 V HA -0.335 3.789 4.120 0.007 0.000 0.248 207 V C 2.528 178.560 176.094 -0.103 0.000 1.053 207 V CA 2.006 64.267 62.300 -0.064 0.000 1.027 207 V CB -0.634 31.157 31.823 -0.053 0.000 0.646 207 V HN 0.395 nan 8.190 nan 0.000 0.447 208 K N -0.061 120.267 120.400 -0.120 0.000 2.097 208 K HA -0.210 4.114 4.320 0.007 0.000 0.205 208 K C 2.293 178.781 176.600 -0.186 0.000 1.050 208 K CA 1.574 57.763 56.287 -0.163 0.000 0.938 208 K CB -0.099 32.321 32.500 -0.133 0.000 0.718 208 K HN 0.366 nan 8.250 nan 0.000 0.442 209 K N -0.694 119.572 120.400 -0.224 0.000 2.057 209 K HA -0.148 4.176 4.320 0.007 0.000 0.206 209 K C 1.430 177.766 176.600 -0.440 0.000 1.050 209 K CA 1.437 57.496 56.287 -0.381 0.000 0.935 209 K CB 0.126 32.298 32.500 -0.548 0.000 0.715 209 K HN 0.288 nan 8.250 nan 0.000 0.439 210 H N -2.135 116.898 119.070 -0.062 0.000 3.058 210 H HA 0.269 4.829 4.556 0.007 0.000 0.258 210 H C 0.167 175.459 175.328 -0.060 0.000 1.015 210 H CA 0.185 56.200 56.048 -0.055 0.000 1.210 210 H CB 1.361 31.082 29.762 -0.068 0.000 1.481 210 H HN -0.012 nan 8.280 nan 0.000 0.492 211 S N 0.827 116.534 115.700 0.012 0.000 2.901 211 S HA 0.064 4.538 4.470 0.007 0.000 0.248 211 S C 1.438 175.984 174.600 -0.090 0.000 1.021 211 S CA -0.251 57.938 58.200 -0.017 0.000 1.090 211 S CB 1.489 64.677 63.200 -0.021 0.000 1.039 211 S HN 0.322 nan 8.310 nan 0.000 0.514 212 Q N 0.837 120.530 119.800 -0.179 0.000 2.123 212 Q HA 0.078 4.423 4.340 0.007 0.000 0.199 212 Q C -0.748 174.899 176.000 -0.589 0.000 0.966 212 Q CA 1.355 56.887 55.803 -0.452 0.000 0.845 212 Q CB 0.162 28.498 28.738 -0.671 0.000 0.907 212 Q HN 0.445 nan 8.270 nan 0.000 0.439 213 F N 1.179 121.127 119.950 -0.003 0.000 2.430 213 F HA 0.451 4.982 4.527 0.008 0.000 0.362 213 F C -0.529 175.265 175.800 -0.011 0.000 1.103 213 F CA -0.903 57.091 58.000 -0.011 0.000 1.045 213 F CB 1.193 40.184 39.000 -0.015 0.000 1.276 213 F HN -0.059 nan 8.300 nan 0.000 0.444 214 I N 0.962 121.609 120.570 0.128 0.000 2.865 214 I HA 0.322 4.497 4.170 0.007 0.000 0.302 214 I C 1.141 177.261 176.117 0.006 0.000 1.140 214 I CA -0.658 60.684 61.300 0.071 0.000 1.021 214 I CB 1.982 40.025 38.000 0.071 0.000 1.233 214 I HN 0.570 nan 8.210 nan 0.000 0.427 215 G N 3.831 112.568 108.800 -0.105 0.000 3.026 215 G HA2 0.015 3.980 3.960 0.007 0.000 0.208 215 G HA3 0.015 3.980 3.960 0.007 0.000 0.208 215 G C -0.331 174.111 174.900 -0.764 0.000 1.169 215 G CA 0.618 45.463 45.100 -0.424 0.000 0.788 215 G HN 0.444 nan 8.290 nan 0.000 0.533 216 Y N -0.972 119.357 120.300 0.048 0.000 2.534 216 Y HA 0.434 4.989 4.550 0.008 0.000 0.345 216 Y C -2.342 173.595 175.900 0.062 0.000 1.031 216 Y CA -2.750 55.384 58.100 0.057 0.000 1.022 216 Y CB 1.579 40.072 38.460 0.055 0.000 1.292 216 Y HN -0.155 nan 8.280 nan 0.000 0.459 217 P HA 0.255 nan 4.420 nan 0.000 0.269 217 P C -0.809 176.593 177.300 0.170 0.000 1.209 217 P CA 0.200 63.397 63.100 0.162 0.000 0.776 217 P CB 0.727 32.519 31.700 0.155 0.000 0.876 218 I N 1.571 122.211 120.570 0.117 0.000 2.418 218 I HA 0.244 4.419 4.170 0.007 0.000 0.287 218 I C -0.156 176.027 176.117 0.110 0.000 1.008 218 I CA -0.351 61.006 61.300 0.094 0.000 1.104 218 I CB 1.960 39.989 38.000 0.048 0.000 1.264 218 I HN 0.147 nan 8.210 nan 0.000 0.438 219 T N 6.850 121.497 114.554 0.156 0.000 2.770 219 T HA 0.377 4.732 4.350 0.007 0.000 0.283 219 T C -0.482 174.365 174.700 0.245 0.000 0.988 219 T CA -0.378 61.848 62.100 0.209 0.000 0.957 219 T CB 1.359 70.410 68.868 0.306 0.000 0.930 219 T HN 0.217 nan 8.240 nan 0.000 0.443 220 L N 5.284 126.624 121.223 0.196 0.000 2.261 220 L HA 0.515 4.859 4.340 0.007 0.000 0.289 220 L C -0.938 176.111 176.870 0.298 0.000 1.059 220 L CA -0.622 54.334 54.840 0.194 0.000 0.816 220 L CB -0.588 41.533 42.059 0.102 0.000 1.191 220 L HN 0.406 nan 8.230 nan 0.000 0.431 221 F N 4.687 124.647 119.950 0.017 0.000 2.518 221 F HA 0.299 4.830 4.527 0.006 0.000 0.359 221 F C 0.781 176.590 175.800 0.015 0.000 1.118 221 F CA -0.198 57.812 58.000 0.017 0.000 1.287 221 F CB 0.633 39.642 39.000 0.016 0.000 1.132 221 F HN 0.428 nan 8.300 nan 0.000 0.587 222 V N 0.700 120.694 119.914 0.134 0.000 3.109 222 V HA 0.528 4.652 4.120 0.007 0.000 0.317 222 V C 0.304 176.447 176.094 0.080 0.000 1.074 222 V CA -0.546 61.802 62.300 0.081 0.000 1.033 222 V CB 1.727 33.568 31.823 0.031 0.000 1.111 222 V HN 0.830 nan 8.190 nan 0.000 0.458 223 E N 0.940 121.174 120.200 0.058 0.000 2.354 223 E HA 0.424 4.779 4.350 0.007 0.000 0.203 223 E C 0.600 177.219 176.600 0.031 0.000 0.841 223 E CA 0.797 57.229 56.400 0.052 0.000 1.046 223 E CB 0.794 30.524 29.700 0.050 0.000 1.040 223 E HN 0.947 nan 8.360 nan 0.000 0.504 224 K N 0.000 120.415 120.400 0.024 0.000 2.780 224 K HA 0.000 4.324 4.320 0.007 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543