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 1uy9_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 0.000 176.611 176.600 0.018 0.000 1.382 16 E CA 0.000 56.407 56.400 0.011 0.000 0.976 16 E CB 0.000 29.701 29.700 0.002 0.000 0.812 17 V N 2.130 122.039 119.914 -0.007 0.000 2.394 17 V HA 0.349 4.493 4.120 0.040 0.000 0.282 17 V C -0.200 175.852 176.094 -0.071 0.000 1.031 17 V CA -0.552 61.740 62.300 -0.012 0.000 0.881 17 V CB 1.210 33.019 31.823 -0.023 0.000 0.982 17 V HN 0.644 nan 8.190 nan 0.000 0.451 18 E N 2.408 122.565 120.200 -0.071 0.000 2.216 18 E HA 0.492 4.865 4.350 0.040 0.000 0.279 18 E C -0.634 175.709 176.600 -0.428 0.000 0.997 18 E CA -0.438 55.799 56.400 -0.271 0.000 0.817 18 E CB 1.658 31.213 29.700 -0.242 0.000 1.096 18 E HN 0.647 nan 8.360 nan 0.000 0.393 19 T N 3.146 117.316 114.554 -0.641 0.000 2.797 19 T HA 0.498 4.872 4.350 0.040 0.000 0.279 19 T C -0.856 173.273 174.700 -0.952 0.000 0.991 19 T CA -0.502 61.232 62.100 -0.609 0.000 0.979 19 T CB 0.295 68.941 68.868 -0.370 0.000 0.943 19 T HN 0.207 nan 8.240 nan 0.000 0.444 20 F N 1.018 120.519 119.950 -0.748 0.000 2.577 20 F HA 0.697 5.248 4.527 0.040 0.000 0.318 20 F C 0.349 175.692 175.800 -0.761 0.000 1.065 20 F CA -1.330 56.175 58.000 -0.826 0.000 0.929 20 F CB 1.429 39.640 39.000 -1.316 0.000 1.237 20 F HN 0.598 nan 8.300 nan 0.000 0.468 21 A N 2.088 124.782 122.820 -0.209 0.000 2.328 21 A HA 0.625 4.968 4.320 0.040 0.000 0.284 21 A C -0.779 176.853 177.584 0.079 0.000 1.160 21 A CA -0.404 51.587 52.037 -0.078 0.000 0.818 21 A CB -0.109 18.895 19.000 0.005 0.000 1.087 21 A HN 0.530 nan 8.150 nan 0.000 0.504 22 F N 1.230 121.354 119.950 0.290 0.000 2.545 22 F HA 0.048 4.600 4.527 0.041 0.000 0.348 22 F C 1.579 177.480 175.800 0.168 0.000 1.163 22 F CA 0.720 58.911 58.000 0.319 0.000 1.331 22 F CB 0.511 39.648 39.000 0.228 0.000 1.138 22 F HN 0.546 nan 8.300 nan 0.000 0.602 23 Q N 1.729 121.739 119.800 0.349 0.000 2.386 23 Q HA 0.054 4.417 4.340 0.040 0.000 0.282 23 Q C 1.207 177.295 176.000 0.146 0.000 1.050 23 Q CA 0.429 56.346 55.803 0.190 0.000 0.918 23 Q CB 0.425 29.244 28.738 0.136 0.000 1.266 23 Q HN 0.883 nan 8.270 nan 0.000 0.423 24 A N 3.409 126.283 122.820 0.090 0.000 1.948 24 A HA -0.275 4.068 4.320 0.040 0.000 0.220 24 A C 1.758 179.346 177.584 0.007 0.000 1.177 24 A CA 2.065 54.132 52.037 0.051 0.000 0.636 24 A CB -0.225 18.794 19.000 0.032 0.000 0.815 24 A HN 0.785 nan 8.150 nan 0.000 0.449 25 E N -0.158 120.040 120.200 -0.004 0.000 2.106 25 E HA -0.101 4.273 4.350 0.040 0.000 0.192 25 E C 1.865 178.402 176.600 -0.104 0.000 0.984 25 E CA 1.034 57.408 56.400 -0.043 0.000 0.806 25 E CB -0.204 29.478 29.700 -0.029 0.000 0.750 25 E HN 0.579 nan 8.360 nan 0.000 0.458 26 I N 0.962 121.459 120.570 -0.120 0.000 2.202 26 I HA -0.187 4.007 4.170 0.040 0.000 0.242 26 I C 2.300 178.189 176.117 -0.380 0.000 1.091 26 I CA 1.302 62.415 61.300 -0.311 0.000 1.368 26 I CB -1.513 36.329 38.000 -0.264 0.000 1.058 26 I HN 0.063 nan 8.210 nan 0.000 0.410 27 A N 0.277 122.979 122.820 -0.197 0.000 1.908 27 A HA -0.294 4.049 4.320 0.040 0.000 0.218 27 A C 2.374 179.865 177.584 -0.155 0.000 1.181 27 A CA 2.077 54.017 52.037 -0.161 0.000 0.627 27 A CB -0.844 18.177 19.000 0.034 0.000 0.818 27 A HN 0.537 nan 8.150 nan 0.000 0.445 28 Q N -1.057 118.674 119.800 -0.116 0.000 2.084 28 Q HA -0.182 4.182 4.340 0.040 0.000 0.202 28 Q C 2.009 177.932 176.000 -0.129 0.000 0.978 28 Q CA 1.666 57.408 55.803 -0.101 0.000 0.844 28 Q CB -0.260 28.430 28.738 -0.080 0.000 0.898 28 Q HN 0.573 nan 8.270 nan 0.000 0.426 29 L N 0.338 121.461 121.223 -0.168 0.000 2.012 29 L HA -0.211 4.153 4.340 0.040 0.000 0.210 29 L C 2.128 178.906 176.870 -0.153 0.000 1.073 29 L CA 1.936 56.684 54.840 -0.153 0.000 0.748 29 L CB -0.407 41.526 42.059 -0.211 0.000 0.891 29 L HN 0.339 nan 8.230 nan 0.000 0.431 30 M N -1.362 118.083 119.600 -0.259 0.000 2.117 30 M HA -0.205 4.299 4.480 0.040 0.000 0.262 30 M C 2.246 178.459 176.300 -0.146 0.000 1.065 30 M CA 1.949 57.101 55.300 -0.247 0.000 1.114 30 M CB -0.461 31.870 32.600 -0.448 0.000 1.361 30 M HN 0.251 nan 8.290 nan 0.000 0.408 31 S N 0.823 116.448 115.700 -0.125 0.000 2.368 31 S HA -0.115 4.379 4.470 0.040 0.000 0.225 31 S C 1.764 176.339 174.600 -0.043 0.000 1.030 31 S CA 1.051 59.210 58.200 -0.068 0.000 0.999 31 S CB -0.395 62.771 63.200 -0.056 0.000 0.844 31 S HN 0.302 nan 8.310 nan 0.000 0.459 32 L N 1.915 123.104 121.223 -0.057 0.000 2.012 32 L HA -0.051 4.312 4.340 0.040 0.000 0.210 32 L C 1.928 178.786 176.870 -0.019 0.000 1.073 32 L CA 1.620 56.430 54.840 -0.050 0.000 0.748 32 L CB -0.642 41.362 42.059 -0.090 0.000 0.891 32 L HN 0.287 nan 8.230 nan 0.000 0.431 33 I N -1.067 119.503 120.570 0.000 0.000 2.226 33 I HA -0.323 3.871 4.170 0.040 0.000 0.245 33 I C 2.328 178.479 176.117 0.055 0.000 1.100 33 I CA 1.465 62.790 61.300 0.041 0.000 1.374 33 I CB -0.199 37.852 38.000 0.085 0.000 1.057 33 I HN 0.226 nan 8.210 nan 0.000 0.413 34 I N 0.565 121.163 120.570 0.047 0.000 2.315 34 I HA -0.251 3.942 4.170 0.040 0.000 0.248 34 I C 1.968 178.121 176.117 0.059 0.000 1.117 34 I CA 1.190 62.527 61.300 0.061 0.000 1.404 34 I CB -0.347 37.680 38.000 0.045 0.000 1.071 34 I HN 0.298 nan 8.210 nan 0.000 0.419 35 N N -0.203 118.523 118.700 0.043 0.000 2.402 35 N HA 0.013 4.777 4.740 0.040 0.000 0.174 35 N C 0.539 176.097 175.510 0.081 0.000 1.027 35 N CA 0.496 53.578 53.050 0.053 0.000 0.891 35 N CB -0.132 38.372 38.487 0.029 0.000 1.016 35 N HN 0.166 nan 8.380 nan 0.000 0.439 36 T N 1.785 116.382 114.554 0.071 0.000 2.888 36 T HA 0.020 4.394 4.350 0.040 0.000 0.301 36 T C -0.042 174.762 174.700 0.174 0.000 1.001 36 T CA -0.269 61.893 62.100 0.103 0.000 1.147 36 T CB 0.162 69.058 68.868 0.048 0.000 0.931 36 T HN 0.015 nan 8.240 nan 0.000 0.541 37 F N 5.088 125.092 119.950 0.089 0.000 2.502 37 F HA 0.390 4.941 4.527 0.041 0.000 0.371 37 F C -0.487 175.428 175.800 0.191 0.000 1.083 37 F CA -0.663 57.402 58.000 0.108 0.000 1.174 37 F CB -0.002 39.038 39.000 0.067 0.000 1.096 37 F HN 0.578 nan 8.300 nan 0.000 0.545 38 Y N 4.828 124.745 120.300 -0.638 0.000 2.264 38 Y HA 0.209 4.778 4.550 0.032 0.000 0.321 38 Y C -0.107 175.529 175.900 -0.440 0.000 1.199 38 Y CA -0.609 57.243 58.100 -0.414 0.000 1.175 38 Y CB 0.965 39.343 38.460 -0.137 0.000 1.213 38 Y HN 0.500 nan 8.280 nan 0.000 0.414 39 S N 3.004 118.165 115.700 -0.898 0.000 2.461 39 S HA -0.086 4.408 4.470 0.040 0.000 0.228 39 S C 0.985 175.298 174.600 -0.479 0.000 1.005 39 S CA 0.649 58.496 58.200 -0.589 0.000 0.942 39 S CB -0.155 62.815 63.200 -0.384 0.000 0.776 39 S HN 0.756 nan 8.310 nan 0.000 0.514 40 N N 1.576 119.769 118.700 -0.844 0.000 3.111 40 N HA 0.070 4.834 4.740 0.040 0.000 0.302 40 N C 0.708 176.173 175.510 -0.076 0.000 1.317 40 N CA -0.083 52.711 53.050 -0.427 0.000 1.151 40 N CB 0.012 38.264 38.487 -0.392 0.000 1.456 40 N HN 0.300 nan 8.380 nan 0.000 0.547 41 K N 0.378 120.793 120.400 0.024 0.000 2.283 41 K HA -0.162 4.181 4.320 0.040 0.000 0.202 41 K C 1.649 178.378 176.600 0.215 0.000 1.048 41 K CA 1.003 57.396 56.287 0.176 0.000 0.948 41 K CB 0.112 32.694 32.500 0.136 0.000 0.742 41 K HN 0.566 nan 8.250 nan 0.000 0.458 42 E N 1.520 121.836 120.200 0.194 0.000 2.331 42 E HA -0.202 4.171 4.350 0.040 0.000 0.199 42 E C 1.667 178.175 176.600 -0.153 0.000 1.008 42 E CA 1.113 57.581 56.400 0.114 0.000 0.843 42 E CB -0.628 29.225 29.700 0.254 0.000 0.761 42 E HN 0.464 nan 8.360 nan 0.000 0.507 43 I N -0.231 120.280 120.570 -0.097 0.000 2.916 43 I HA -0.088 4.105 4.170 0.040 0.000 0.267 43 I C 2.211 178.169 176.117 -0.265 0.000 1.263 43 I CA 0.533 61.673 61.300 -0.268 0.000 1.471 43 I CB -0.982 36.916 38.000 -0.171 0.000 1.089 43 I HN 0.138 nan 8.210 nan 0.000 0.468 44 F N 0.889 120.733 119.950 -0.176 0.000 2.154 44 F HA -0.185 4.368 4.527 0.042 0.000 0.301 44 F C 1.918 177.607 175.800 -0.186 0.000 1.087 44 F CA 1.521 59.403 58.000 -0.197 0.000 1.274 44 F CB -1.142 37.708 39.000 -0.251 0.000 1.009 44 F HN 0.193 nan 8.300 nan 0.000 0.485 45 L N 1.887 122.183 121.223 -1.545 0.000 2.072 45 L HA -0.044 4.320 4.340 0.040 0.000 0.205 45 L C 2.814 179.413 176.870 -0.452 0.000 1.079 45 L CA 2.103 56.286 54.840 -1.094 0.000 0.752 45 L CB -0.854 40.567 42.059 -1.064 0.000 0.906 45 L HN 0.341 nan 8.230 nan 0.000 0.436 46 R N -1.265 119.016 120.500 -0.365 0.000 2.148 46 R HA -0.076 4.288 4.340 0.040 0.000 0.227 46 R C 1.711 177.919 176.300 -0.154 0.000 1.103 46 R CA 1.218 57.201 56.100 -0.195 0.000 0.983 46 R CB -0.728 29.480 30.300 -0.153 0.000 0.874 46 R HN 0.261 nan 8.270 nan 0.000 0.451 47 E N 1.358 121.454 120.200 -0.174 0.000 2.072 47 E HA -0.082 4.292 4.350 0.040 0.000 0.191 47 E C 2.112 178.665 176.600 -0.078 0.000 0.985 47 E CA 1.076 57.410 56.400 -0.110 0.000 0.801 47 E CB -0.162 29.479 29.700 -0.098 0.000 0.750 47 E HN 0.433 nan 8.360 nan 0.000 0.452 48 L N 0.224 121.395 121.223 -0.088 0.000 2.072 48 L HA -0.055 4.309 4.340 0.040 0.000 0.205 48 L C 2.524 179.363 176.870 -0.051 0.000 1.079 48 L CA 0.669 55.481 54.840 -0.045 0.000 0.752 48 L CB -0.332 41.712 42.059 -0.025 0.000 0.906 48 L HN 0.061 nan 8.230 nan 0.000 0.436 49 I N -0.718 119.810 120.570 -0.071 0.000 2.226 49 I HA -0.299 3.895 4.170 0.040 0.000 0.245 49 I C 2.863 178.964 176.117 -0.026 0.000 1.100 49 I CA 1.354 62.627 61.300 -0.045 0.000 1.374 49 I CB -0.241 37.731 38.000 -0.046 0.000 1.057 49 I HN 0.244 nan 8.210 nan 0.000 0.413 50 S N 1.237 116.918 115.700 -0.033 0.000 2.368 50 S HA -0.199 4.295 4.470 0.040 0.000 0.225 50 S C 1.887 176.471 174.600 -0.027 0.000 1.030 50 S CA 1.762 59.951 58.200 -0.019 0.000 0.999 50 S CB -0.301 62.880 63.200 -0.031 0.000 0.844 50 S HN 0.401 nan 8.310 nan 0.000 0.459 51 N N 1.388 120.064 118.700 -0.040 0.000 2.104 51 N HA -0.024 4.740 4.740 0.040 0.000 0.190 51 N C 1.982 177.452 175.510 -0.066 0.000 1.024 51 N CA 1.499 54.518 53.050 -0.051 0.000 0.853 51 N CB -0.919 37.540 38.487 -0.046 0.000 1.008 51 N HN 0.387 nan 8.380 nan 0.000 0.424 52 S N 0.114 115.775 115.700 -0.066 0.000 2.356 52 S HA -0.117 4.376 4.470 0.040 0.000 0.223 52 S C 2.098 176.618 174.600 -0.133 0.000 1.032 52 S CA 1.183 59.324 58.200 -0.098 0.000 1.005 52 S CB -0.418 62.733 63.200 -0.082 0.000 0.867 52 S HN 0.413 nan 8.310 nan 0.000 0.449 53 S N 1.399 117.060 115.700 -0.065 0.000 2.359 53 S HA -0.190 4.303 4.470 0.040 0.000 0.224 53 S C 1.477 176.073 174.600 -0.007 0.000 1.035 53 S CA 1.653 59.850 58.200 -0.005 0.000 1.018 53 S CB -0.639 62.641 63.200 0.133 0.000 0.876 53 S HN 0.404 nan 8.310 nan 0.000 0.448 54 D N 1.415 121.806 120.400 -0.016 0.000 2.123 54 D HA -0.036 4.628 4.640 0.040 0.000 0.196 54 D C 2.229 178.498 176.300 -0.052 0.000 0.992 54 D CA 1.403 55.390 54.000 -0.021 0.000 0.833 54 D CB -0.745 40.034 40.800 -0.035 0.000 0.954 54 D HN 0.509 nan 8.370 nan 0.000 0.455 55 A N 0.316 123.081 122.820 -0.090 0.000 1.933 55 A HA -0.101 4.243 4.320 0.040 0.000 0.218 55 A C 2.361 179.857 177.584 -0.147 0.000 1.175 55 A CA 0.890 52.863 52.037 -0.106 0.000 0.628 55 A CB -0.669 18.260 19.000 -0.119 0.000 0.814 55 A HN 0.201 nan 8.150 nan 0.000 0.444 56 L N -0.647 120.423 121.223 -0.256 0.000 2.072 56 L HA -0.144 4.220 4.340 0.040 0.000 0.205 56 L C 2.091 178.866 176.870 -0.159 0.000 1.079 56 L CA 1.232 55.827 54.840 -0.409 0.000 0.752 56 L CB -0.595 40.808 42.059 -1.094 0.000 0.906 56 L HN 0.247 nan 8.230 nan 0.000 0.436 57 D N 0.230 120.628 120.400 -0.003 0.000 2.133 57 D HA -0.243 4.421 4.640 0.040 0.000 0.195 57 D C 2.078 178.437 176.300 0.099 0.000 0.997 57 D CA 1.341 55.427 54.000 0.143 0.000 0.840 57 D CB -0.047 40.824 40.800 0.120 0.000 0.947 57 D HN 0.212 nan 8.370 nan 0.000 0.452 58 K N -0.012 120.411 120.400 0.038 0.000 2.002 58 K HA -0.132 4.211 4.320 0.040 0.000 0.209 58 K C 2.140 178.790 176.600 0.082 0.000 1.048 58 K CA 0.740 57.064 56.287 0.061 0.000 0.930 58 K CB -0.257 32.255 32.500 0.019 0.000 0.714 58 K HN -0.011 nan 8.250 nan 0.000 0.438 59 I N 1.424 121.998 120.570 0.008 0.000 2.286 59 I HA -0.216 3.978 4.170 0.040 0.000 0.248 59 I C 2.350 178.478 176.117 0.017 0.000 1.115 59 I CA 1.284 62.574 61.300 -0.017 0.000 1.392 59 I CB -0.266 37.684 38.000 -0.083 0.000 1.065 59 I HN 0.161 nan 8.210 nan 0.000 0.418 60 R N -0.799 119.733 120.500 0.053 0.000 2.080 60 R HA -0.285 4.079 4.340 0.040 0.000 0.236 60 R C 2.521 178.874 176.300 0.089 0.000 1.137 60 R CA 2.286 58.436 56.100 0.084 0.000 0.943 60 R CB -0.772 29.621 30.300 0.156 0.000 0.846 60 R HN 0.483 nan 8.270 nan 0.000 0.431 61 Y N 1.519 121.831 120.300 0.019 0.000 2.128 61 Y HA -0.206 4.369 4.550 0.041 0.000 0.284 61 Y C 1.913 177.815 175.900 0.004 0.000 1.154 61 Y CA 2.074 60.181 58.100 0.013 0.000 1.149 61 Y CB -0.150 38.317 38.460 0.013 0.000 0.976 61 Y HN 0.191 nan 8.280 nan 0.000 0.505 62 E N -0.467 119.726 120.200 -0.012 0.000 2.153 62 E HA -0.191 4.183 4.350 0.040 0.000 0.194 62 E C 2.283 178.800 176.600 -0.138 0.000 0.988 62 E CA 1.405 57.749 56.400 -0.093 0.000 0.811 62 E CB -0.226 29.489 29.700 0.025 0.000 0.746 62 E HN 0.620 nan 8.360 nan 0.000 0.466 63 S N 0.578 116.221 115.700 -0.095 0.000 2.453 63 S HA -0.041 4.453 4.470 0.040 0.000 0.231 63 S C 2.002 176.543 174.600 -0.099 0.000 1.005 63 S CA 0.327 58.480 58.200 -0.078 0.000 0.949 63 S CB -0.300 62.873 63.200 -0.045 0.000 0.774 63 S HN 0.182 nan 8.310 nan 0.000 0.510 64 L N 1.778 122.910 121.223 -0.152 0.000 2.191 64 L HA -0.050 4.313 4.340 0.040 0.000 0.212 64 L C 2.714 179.496 176.870 -0.146 0.000 1.103 64 L CA 1.608 56.359 54.840 -0.149 0.000 0.769 64 L CB -0.877 41.066 42.059 -0.194 0.000 0.908 64 L HN 0.636 nan 8.230 nan 0.000 0.438 65 T N -5.909 108.537 114.554 -0.179 0.000 3.023 65 T HA 0.070 4.444 4.350 0.040 0.000 0.253 65 T C 0.248 174.897 174.700 -0.085 0.000 1.038 65 T CA -0.230 61.794 62.100 -0.128 0.000 0.962 65 T CB 0.312 69.092 68.868 -0.146 0.000 1.018 65 T HN 0.019 nan 8.240 nan 0.000 0.521 66 D N 1.253 121.604 120.400 -0.082 0.000 2.381 66 D HA 0.353 5.017 4.640 0.040 0.000 0.245 66 D C -2.467 173.804 176.300 -0.049 0.000 1.297 66 D CA -2.141 51.827 54.000 -0.053 0.000 0.931 66 D CB 1.827 42.601 40.800 -0.042 0.000 1.334 66 D HN -0.132 nan 8.370 nan 0.000 0.535 67 P HA -0.128 nan 4.420 nan 0.000 0.221 67 P C 1.371 178.654 177.300 -0.029 0.000 1.145 67 P CA 0.951 64.031 63.100 -0.034 0.000 0.795 67 P CB 0.206 31.890 31.700 -0.027 0.000 0.775 68 S N -0.667 115.017 115.700 -0.026 0.000 2.474 68 S HA -0.097 4.396 4.470 0.040 0.000 0.235 68 S C 1.697 176.280 174.600 -0.028 0.000 0.997 68 S CA 0.788 58.974 58.200 -0.022 0.000 0.949 68 S CB -0.851 62.339 63.200 -0.017 0.000 0.766 68 S HN 0.157 nan 8.310 nan 0.000 0.517 69 K N 0.574 120.952 120.400 -0.036 0.000 2.442 69 K HA 0.184 4.528 4.320 0.040 0.000 0.198 69 K C 1.183 177.749 176.600 -0.055 0.000 1.042 69 K CA 0.707 56.965 56.287 -0.050 0.000 0.958 69 K CB -0.252 32.214 32.500 -0.056 0.000 0.766 69 K HN 0.446 nan 8.250 nan 0.000 0.474 70 L N 0.545 121.743 121.223 -0.042 0.000 2.628 70 L HA 0.007 4.371 4.340 0.040 0.000 0.229 70 L C 0.723 177.576 176.870 -0.029 0.000 1.137 70 L CA -0.092 54.726 54.840 -0.037 0.000 0.909 70 L CB 0.090 42.133 42.059 -0.026 0.000 1.137 70 L HN 0.034 nan 8.230 nan 0.000 0.470 71 D N 0.162 120.546 120.400 -0.027 0.000 2.218 71 D HA -0.142 4.522 4.640 0.040 0.000 0.204 71 D C 2.096 178.384 176.300 -0.020 0.000 0.976 71 D CA 1.445 55.433 54.000 -0.019 0.000 0.853 71 D CB 0.124 40.914 40.800 -0.017 0.000 0.939 71 D HN 0.317 nan 8.370 nan 0.000 0.481 72 S N -0.718 114.963 115.700 -0.031 0.000 2.603 72 S HA 0.357 4.851 4.470 0.040 0.000 0.220 72 S C 1.018 175.598 174.600 -0.033 0.000 0.967 72 S CA 0.147 58.327 58.200 -0.034 0.000 0.920 72 S CB 0.427 63.598 63.200 -0.049 0.000 0.773 72 S HN 0.278 nan 8.310 nan 0.000 0.529 73 G N 0.819 109.602 108.800 -0.028 0.000 2.542 73 G HA2 0.110 4.093 3.960 0.040 0.000 0.391 73 G HA3 0.110 4.093 3.960 0.040 0.000 0.391 73 G C -0.111 174.776 174.900 -0.022 0.000 1.551 73 G CA -0.798 44.290 45.100 -0.020 0.000 0.946 73 G HN -0.008 nan 8.290 nan 0.000 0.662 74 K N 0.211 120.611 120.400 -0.001 0.000 2.262 74 K HA 0.038 4.382 4.320 0.040 0.000 0.200 74 K C 0.654 177.268 176.600 0.022 0.000 1.049 74 K CA 0.728 57.019 56.287 0.008 0.000 0.979 74 K CB 0.321 32.831 32.500 0.017 0.000 0.773 74 K HN 0.693 nan 8.250 nan 0.000 0.474 75 E N 1.604 121.828 120.200 0.040 0.000 2.344 75 E HA 0.152 4.526 4.350 0.040 0.000 0.270 75 E C -0.526 176.073 176.600 -0.002 0.000 1.021 75 E CA 0.179 56.636 56.400 0.096 0.000 0.887 75 E CB 0.556 30.387 29.700 0.218 0.000 0.997 75 E HN 0.043 nan 8.360 nan 0.000 0.429 76 L N 5.567 126.826 121.223 0.059 0.000 2.318 76 L HA 0.468 4.831 4.340 0.040 0.000 0.277 76 L C -0.119 176.799 176.870 0.080 0.000 1.008 76 L CA -0.638 54.181 54.840 -0.036 0.000 0.846 76 L CB 0.052 42.153 42.059 0.071 0.000 1.220 76 L HN 0.720 nan 8.230 nan 0.000 0.423 77 H N 2.623 121.690 119.070 -0.005 0.000 2.948 77 H HA 0.629 5.208 4.556 0.039 0.000 0.315 77 H C -1.608 173.716 175.328 -0.008 0.000 1.360 77 H CA -1.014 55.063 56.048 0.049 0.000 1.125 77 H CB 2.212 32.020 29.762 0.077 0.000 1.844 77 H HN 0.324 nan 8.280 nan 0.000 0.529 78 I N 1.364 122.095 120.570 0.270 0.000 2.498 78 I HA 0.255 4.448 4.170 0.040 0.000 0.290 78 I C -0.809 175.416 176.117 0.180 0.000 1.032 78 I CA -0.469 60.922 61.300 0.153 0.000 1.073 78 I CB 2.044 40.088 38.000 0.073 0.000 1.251 78 I HN 0.479 nan 8.210 nan 0.000 0.426 79 N N 6.614 125.380 118.700 0.109 0.000 2.362 79 N HA 0.640 5.404 4.740 0.040 0.000 0.298 79 N C -1.378 174.062 175.510 -0.116 0.000 1.048 79 N CA -0.760 52.283 53.050 -0.010 0.000 0.858 79 N CB 2.099 40.481 38.487 -0.175 0.000 1.218 79 N HN 0.326 nan 8.380 nan 0.000 0.488 80 L N 3.400 124.564 121.223 -0.099 0.000 2.298 80 L HA 0.555 4.919 4.340 0.040 0.000 0.284 80 L C -0.746 176.029 176.870 -0.157 0.000 1.013 80 L CA -0.535 54.250 54.840 -0.091 0.000 0.824 80 L CB 0.973 43.033 42.059 0.001 0.000 1.221 80 L HN 0.442 nan 8.230 nan 0.000 0.418 81 I N 5.313 125.759 120.570 -0.207 0.000 2.420 81 I HA 0.345 4.538 4.170 0.040 0.000 0.282 81 I C -2.346 173.733 176.117 -0.063 0.000 1.019 81 I CA -1.800 59.370 61.300 -0.217 0.000 1.130 81 I CB 1.937 39.694 38.000 -0.404 0.000 1.262 81 I HN 0.322 nan 8.210 nan 0.000 0.454 82 P HA 0.224 nan 4.420 nan 0.000 0.286 82 P C -1.039 176.281 177.300 0.033 0.000 1.261 82 P CA -0.520 62.599 63.100 0.032 0.000 0.821 82 P CB 1.349 33.084 31.700 0.060 0.000 1.013 83 N N 2.333 121.046 118.700 0.021 0.000 2.607 83 N HA 0.105 4.869 4.740 0.040 0.000 0.271 83 N C 0.480 176.005 175.510 0.024 0.000 1.142 83 N CA -0.288 52.777 53.050 0.025 0.000 0.810 83 N CB 1.056 39.552 38.487 0.015 0.000 1.306 83 N HN 0.165 nan 8.380 nan 0.000 0.536 84 K N 1.197 121.615 120.400 0.030 0.000 2.097 84 K HA -0.112 4.231 4.320 0.040 0.000 0.205 84 K C 1.652 178.269 176.600 0.028 0.000 1.050 84 K CA 1.306 57.609 56.287 0.027 0.000 0.938 84 K CB 0.293 32.808 32.500 0.026 0.000 0.718 84 K HN 0.613 nan 8.250 nan 0.000 0.442 85 Q N 0.754 120.571 119.800 0.029 0.000 2.061 85 Q HA -0.196 4.168 4.340 0.040 0.000 0.204 85 Q C 0.888 176.909 176.000 0.035 0.000 0.984 85 Q CA 1.415 57.236 55.803 0.030 0.000 0.846 85 Q CB -0.271 28.485 28.738 0.030 0.000 0.902 85 Q HN 0.292 nan 8.270 nan 0.000 0.421 86 D N 0.047 120.469 120.400 0.036 0.000 2.350 86 D HA 0.040 4.704 4.640 0.040 0.000 0.213 86 D C 0.163 176.495 176.300 0.052 0.000 1.031 86 D CA 0.056 54.085 54.000 0.049 0.000 0.861 86 D CB -0.000 40.825 40.800 0.042 0.000 0.926 86 D HN 0.154 nan 8.370 nan 0.000 0.520 87 R N 0.921 121.442 120.500 0.035 0.000 3.333 87 R HA -0.163 4.201 4.340 0.040 0.000 0.256 87 R C -0.914 175.388 176.300 0.004 0.000 1.010 87 R CA 0.909 57.027 56.100 0.030 0.000 0.680 87 R CB -2.157 28.169 30.300 0.045 0.000 1.102 87 R HN 0.326 nan 8.270 nan 0.000 0.440 88 T N -1.867 112.669 114.554 -0.030 0.000 2.887 88 T HA 0.641 5.015 4.350 0.040 0.000 0.288 88 T C -0.420 174.244 174.700 -0.061 0.000 1.021 88 T CA -1.138 60.899 62.100 -0.104 0.000 1.000 88 T CB 2.324 71.078 68.868 -0.191 0.000 1.034 88 T HN 0.165 nan 8.240 nan 0.000 0.467 89 L N 1.913 123.095 121.223 -0.069 0.000 2.325 89 L HA 0.683 5.046 4.340 0.040 0.000 0.281 89 L C -0.598 176.241 176.870 -0.052 0.000 1.004 89 L CA -0.056 54.772 54.840 -0.020 0.000 0.823 89 L CB 1.831 43.927 42.059 0.060 0.000 1.236 89 L HN 0.936 nan 8.230 nan 0.000 0.415 90 T N 6.236 120.751 114.554 -0.064 0.000 2.797 90 T HA 0.616 4.990 4.350 0.040 0.000 0.279 90 T C -0.449 174.207 174.700 -0.074 0.000 0.991 90 T CA -0.055 61.997 62.100 -0.078 0.000 0.979 90 T CB 0.923 69.728 68.868 -0.104 0.000 0.943 90 T HN 0.339 nan 8.240 nan 0.000 0.444 91 I N 3.714 124.256 120.570 -0.047 0.000 2.328 91 I HA 0.360 4.554 4.170 0.040 0.000 0.287 91 I C -0.291 175.795 176.117 -0.051 0.000 1.012 91 I CA -0.448 60.826 61.300 -0.044 0.000 1.195 91 I CB 1.340 39.330 38.000 -0.018 0.000 1.350 91 I HN 0.316 nan 8.210 nan 0.000 0.464 92 V N 5.818 125.692 119.914 -0.067 0.000 2.483 92 V HA 0.595 4.739 4.120 0.040 0.000 0.295 92 V C -0.545 175.522 176.094 -0.045 0.000 1.035 92 V CA -0.568 61.698 62.300 -0.057 0.000 0.896 92 V CB 1.812 33.594 31.823 -0.068 0.000 0.986 92 V HN 0.863 nan 8.190 nan 0.000 0.447 93 D N 1.093 121.446 120.400 -0.078 0.000 2.523 93 D HA 0.497 5.160 4.640 0.040 0.000 0.236 93 D C 0.061 176.247 176.300 -0.191 0.000 1.094 93 D CA -0.475 53.444 54.000 -0.136 0.000 0.942 93 D CB 1.926 42.636 40.800 -0.149 0.000 1.447 93 D HN 0.493 nan 8.370 nan 0.000 0.479 94 T N -1.611 112.761 114.554 -0.304 0.000 3.242 94 T HA 0.531 4.905 4.350 0.040 0.000 0.253 94 T C 0.901 175.459 174.700 -0.237 0.000 0.946 94 T CA -0.542 61.392 62.100 -0.277 0.000 0.944 94 T CB -0.280 68.361 68.868 -0.379 0.000 1.122 94 T HN 0.542 nan 8.240 nan 0.000 0.546 95 G N 0.992 109.663 108.800 -0.215 0.000 2.489 95 G HA2 0.423 4.407 3.960 0.040 0.000 0.271 95 G HA3 0.423 4.407 3.960 0.040 0.000 0.271 95 G C 0.827 175.634 174.900 -0.155 0.000 1.427 95 G CA -0.697 44.284 45.100 -0.197 0.000 1.057 95 G HN 0.404 nan 8.290 nan 0.000 0.532 96 I N -0.054 120.438 120.570 -0.131 0.000 2.567 96 I HA 0.163 4.357 4.170 0.040 0.000 0.257 96 I C 1.465 177.502 176.117 -0.134 0.000 1.184 96 I CA 1.761 62.972 61.300 -0.147 0.000 1.451 96 I CB -0.544 37.411 38.000 -0.076 0.000 1.089 96 I HN 1.015 nan 8.210 nan 0.000 0.441 97 G N 0.508 109.276 108.800 -0.053 0.000 2.855 97 G HA2 -0.260 3.724 3.960 0.040 0.000 0.352 97 G HA3 -0.260 3.724 3.960 0.040 0.000 0.352 97 G C -0.434 174.546 174.900 0.133 0.000 1.415 97 G CA -0.120 44.990 45.100 0.018 0.000 0.871 97 G HN 0.245 nan 8.290 nan 0.000 0.543 98 M N 0.841 120.502 119.600 0.102 0.000 2.464 98 M HA 0.516 5.020 4.480 0.040 0.000 0.308 98 M C 0.797 177.123 176.300 0.043 0.000 1.127 98 M CA -0.415 54.903 55.300 0.030 0.000 0.913 98 M CB 2.574 35.117 32.600 -0.094 0.000 1.689 98 M HN 1.042 nan 8.290 nan 0.000 0.445 99 T N -1.995 112.500 114.554 -0.098 0.000 2.824 99 T HA 0.315 4.689 4.350 0.040 0.000 0.277 99 T C 0.915 175.518 174.700 -0.161 0.000 0.975 99 T CA -0.720 61.327 62.100 -0.088 0.000 0.966 99 T CB 1.378 70.113 68.868 -0.221 0.000 1.054 99 T HN 0.763 nan 8.240 nan 0.000 0.533 100 K N 0.127 120.351 120.400 -0.293 0.000 2.103 100 K HA -0.113 4.231 4.320 0.040 0.000 0.207 100 K C 2.456 178.872 176.600 -0.307 0.000 1.048 100 K CA 1.300 57.237 56.287 -0.582 0.000 0.930 100 K CB -0.782 31.298 32.500 -0.701 0.000 0.716 100 K HN 0.732 nan 8.250 nan 0.000 0.444 101 A N 1.549 124.247 122.820 -0.203 0.000 1.902 101 A HA -0.194 4.149 4.320 0.040 0.000 0.217 101 A C 1.646 179.139 177.584 -0.151 0.000 1.181 101 A CA 1.869 53.816 52.037 -0.150 0.000 0.623 101 A CB -0.474 18.460 19.000 -0.110 0.000 0.818 101 A HN 0.313 nan 8.150 nan 0.000 0.443 102 D N 0.244 120.544 120.400 -0.165 0.000 2.103 102 D HA -0.168 4.495 4.640 0.040 0.000 0.190 102 D C 1.971 178.152 176.300 -0.197 0.000 0.997 102 D CA 1.396 55.295 54.000 -0.168 0.000 0.833 102 D CB -0.450 40.244 40.800 -0.176 0.000 0.961 102 D HN 0.442 nan 8.370 nan 0.000 0.447 103 L N 0.197 121.289 121.223 -0.219 0.000 2.046 103 L HA -0.143 4.221 4.340 0.040 0.000 0.208 103 L C 2.552 179.318 176.870 -0.174 0.000 1.077 103 L CA 0.823 55.530 54.840 -0.222 0.000 0.747 103 L CB -0.218 41.769 42.059 -0.120 0.000 0.896 103 L HN 0.036 nan 8.230 nan 0.000 0.432 104 I N -1.349 119.108 120.570 -0.188 0.000 2.400 104 I HA -0.157 4.037 4.170 0.040 0.000 0.248 104 I C 2.143 178.204 176.117 -0.093 0.000 1.109 104 I CA 0.978 62.140 61.300 -0.230 0.000 1.425 104 I CB -0.017 37.709 38.000 -0.456 0.000 1.094 104 I HN 0.304 nan 8.210 nan 0.000 0.425 105 N N -0.588 118.059 118.700 -0.089 0.000 2.559 105 N HA 0.039 4.802 4.740 0.040 0.000 0.247 105 N C 1.313 176.806 175.510 -0.029 0.000 1.063 105 N CA 0.194 53.224 53.050 -0.033 0.000 0.876 105 N CB 0.345 38.813 38.487 -0.032 0.000 1.608 105 N HN 0.109 nan 8.380 nan 0.000 0.467 106 N N 1.637 120.301 118.700 -0.060 0.000 2.250 106 N HA 0.053 4.816 4.740 0.040 0.000 0.181 106 N C 1.916 177.396 175.510 -0.049 0.000 1.017 106 N CA 0.480 53.499 53.050 -0.051 0.000 0.866 106 N CB -0.129 38.319 38.487 -0.064 0.000 0.985 106 N HN 0.258 nan 8.380 nan 0.000 0.429 107 L N 0.201 121.376 121.223 -0.079 0.000 2.093 107 L HA -0.013 4.351 4.340 0.040 0.000 0.208 107 L C 2.416 179.286 176.870 -0.000 0.000 1.085 107 L CA 1.242 56.037 54.840 -0.076 0.000 0.755 107 L CB -0.849 41.105 42.059 -0.174 0.000 0.904 107 L HN 0.185 nan 8.230 nan 0.000 0.435 108 G N -0.593 108.222 108.800 0.026 0.000 2.422 108 G HA2 -0.216 3.767 3.960 0.040 0.000 0.218 108 G HA3 -0.216 3.767 3.960 0.040 0.000 0.218 108 G C 1.585 176.522 174.900 0.062 0.000 1.146 108 G CA 1.212 46.365 45.100 0.088 0.000 0.769 108 G HN 0.265 nan 8.290 nan 0.000 0.547 109 T N 1.739 116.315 114.554 0.037 0.000 2.708 109 T HA -0.090 4.284 4.350 0.040 0.000 0.266 109 T C 2.341 177.056 174.700 0.025 0.000 1.037 109 T CA 0.973 63.090 62.100 0.029 0.000 1.146 109 T CB -0.088 68.789 68.868 0.015 0.000 0.865 109 T HN 0.086 nan 8.240 nan 0.000 0.435 110 I N 1.661 122.241 120.570 0.018 0.000 2.252 110 I HA -0.048 4.146 4.170 0.040 0.000 0.245 110 I C 2.853 178.993 176.117 0.037 0.000 1.102 110 I CA 0.921 62.232 61.300 0.019 0.000 1.385 110 I CB -1.585 36.416 38.000 0.003 0.000 1.064 110 I HN 0.184 nan 8.210 nan 0.000 0.414 111 A N 0.264 123.116 122.820 0.053 0.000 2.172 111 A HA -0.158 4.186 4.320 0.040 0.000 0.216 111 A C 2.307 179.916 177.584 0.041 0.000 1.154 111 A CA 0.948 53.028 52.037 0.072 0.000 0.701 111 A CB -0.417 18.658 19.000 0.125 0.000 0.789 111 A HN 0.273 nan 8.150 nan 0.000 0.465 112 K N 0.454 120.874 120.400 0.034 0.000 2.026 112 K HA -0.142 4.201 4.320 0.040 0.000 0.208 112 K C 2.428 179.044 176.600 0.027 0.000 1.048 112 K CA 1.794 58.095 56.287 0.023 0.000 0.929 112 K CB -0.237 32.279 32.500 0.027 0.000 0.713 112 K HN 0.685 nan 8.250 nan 0.000 0.439 113 S N -0.287 115.437 115.700 0.039 0.000 2.387 113 S HA -0.068 4.426 4.470 0.040 0.000 0.226 113 S C 2.231 176.878 174.600 0.078 0.000 1.026 113 S CA 1.058 59.287 58.200 0.049 0.000 0.972 113 S CB -0.662 62.566 63.200 0.048 0.000 0.814 113 S HN 0.371 nan 8.310 nan 0.000 0.477 114 G N 1.597 110.454 108.800 0.094 0.000 2.418 114 G HA2 -0.144 3.839 3.960 0.040 0.000 0.217 114 G HA3 -0.144 3.839 3.960 0.040 0.000 0.217 114 G C 1.464 176.446 174.900 0.136 0.000 1.158 114 G CA 1.439 46.632 45.100 0.155 0.000 0.771 114 G HN 0.533 nan 8.290 nan 0.000 0.545 115 T N 0.273 114.872 114.554 0.074 0.000 2.708 115 T HA -0.074 4.300 4.350 0.040 0.000 0.266 115 T C 2.221 176.927 174.700 0.009 0.000 1.037 115 T CA 1.463 63.593 62.100 0.050 0.000 1.146 115 T CB -0.141 68.715 68.868 -0.021 0.000 0.865 115 T HN 0.317 nan 8.240 nan 0.000 0.435 116 K N 0.936 121.336 120.400 0.001 0.000 2.009 116 K HA -0.085 4.259 4.320 0.040 0.000 0.210 116 K C 2.570 179.145 176.600 -0.042 0.000 1.049 116 K CA 1.348 57.620 56.287 -0.024 0.000 0.929 116 K CB -0.368 32.130 32.500 -0.003 0.000 0.714 116 K HN 0.276 nan 8.250 nan 0.000 0.440 117 A N 0.972 123.798 122.820 0.010 0.000 1.883 117 A HA -0.205 4.139 4.320 0.040 0.000 0.217 117 A C 2.010 179.432 177.584 -0.269 0.000 1.186 117 A CA 1.573 53.624 52.037 0.024 0.000 0.624 117 A CB -0.856 18.300 19.000 0.260 0.000 0.822 117 A HN 0.521 nan 8.150 nan 0.000 0.444 118 F N 0.096 119.620 119.950 -0.710 0.000 2.102 118 F HA -0.122 4.425 4.527 0.035 0.000 0.298 118 F C 2.270 177.708 175.800 -0.603 0.000 1.105 118 F CA 1.896 59.164 58.000 -1.221 0.000 1.239 118 F CB -0.535 37.989 39.000 -0.794 0.000 0.991 118 F HN 0.168 nan 8.300 nan 0.000 0.474 119 M N -0.104 119.217 119.600 -0.465 0.000 2.213 119 M HA -0.195 4.309 4.480 0.040 0.000 0.263 119 M C 2.069 178.174 176.300 -0.324 0.000 1.062 119 M CA 1.702 56.731 55.300 -0.452 0.000 1.105 119 M CB -0.409 32.028 32.600 -0.273 0.000 1.385 119 M HN 0.189 nan 8.290 nan 0.000 0.417 120 E N 0.137 120.197 120.200 -0.232 0.000 2.072 120 E HA -0.159 4.215 4.350 0.040 0.000 0.191 120 E C 2.075 178.587 176.600 -0.146 0.000 0.985 120 E CA 1.233 57.545 56.400 -0.147 0.000 0.801 120 E CB -0.135 29.520 29.700 -0.075 0.000 0.750 120 E HN 0.512 nan 8.360 nan 0.000 0.452 121 A N 1.184 123.889 122.820 -0.193 0.000 1.902 121 A HA -0.169 4.175 4.320 0.040 0.000 0.217 121 A C 2.182 179.684 177.584 -0.136 0.000 1.181 121 A CA 1.041 53.019 52.037 -0.098 0.000 0.623 121 A CB -0.664 18.321 19.000 -0.025 0.000 0.818 121 A HN 0.142 nan 8.150 nan 0.000 0.443 122 L N -0.666 120.375 121.223 -0.304 0.000 2.079 122 L HA -0.191 4.173 4.340 0.040 0.000 0.210 122 L C 0.780 177.553 176.870 -0.161 0.000 1.081 122 L CA 0.812 55.480 54.840 -0.287 0.000 0.752 122 L CB -0.466 41.297 42.059 -0.494 0.000 0.896 122 L HN 0.514 nan 8.230 nan 0.000 0.433 123 Q N -0.942 118.771 119.800 -0.145 0.000 2.274 123 Q HA 0.514 4.878 4.340 0.040 0.000 0.256 123 Q C 0.500 176.468 176.000 -0.054 0.000 0.927 123 Q CA 0.506 56.259 55.803 -0.084 0.000 0.939 123 Q CB 1.461 30.152 28.738 -0.079 0.000 1.201 123 Q HN 0.246 nan 8.270 nan 0.000 0.426 124 A N 2.145 124.949 122.820 -0.027 0.000 3.711 124 A HA 0.060 4.403 4.320 0.040 0.000 0.206 124 A C 1.157 178.745 177.584 0.008 0.000 1.003 124 A CA 0.422 52.456 52.037 -0.005 0.000 1.885 124 A CB -1.886 17.115 19.000 0.001 0.000 0.743 124 A HN 1.639 nan 8.150 nan 0.000 0.709 125 G N -1.387 107.412 108.800 -0.002 0.000 2.134 125 G HA2 0.310 4.293 3.960 0.040 0.000 0.209 125 G HA3 0.310 4.293 3.960 0.040 0.000 0.209 125 G C 0.938 175.859 174.900 0.035 0.000 0.993 125 G CA 1.069 46.179 45.100 0.016 0.000 0.669 125 G HN 2.401 nan 8.290 nan 0.000 0.519 126 A N 0.103 122.942 122.820 0.033 0.000 2.327 126 A HA 0.625 4.969 4.320 0.040 0.000 0.255 126 A C 0.560 178.174 177.584 0.050 0.000 1.099 126 A CA 0.558 52.643 52.037 0.080 0.000 0.801 126 A CB 0.389 19.473 19.000 0.141 0.000 1.062 126 A HN 0.914 nan 8.150 nan 0.000 0.496 127 D N -1.008 119.455 120.400 0.104 0.000 2.533 127 D HA 0.331 4.995 4.640 0.040 0.000 0.247 127 D C 0.590 176.931 176.300 0.068 0.000 1.056 127 D CA -0.600 53.437 54.000 0.061 0.000 1.054 127 D CB 1.096 41.980 40.800 0.140 0.000 1.400 127 D HN 0.275 nan 8.370 nan 0.000 0.533 128 I N 0.626 121.077 120.570 -0.200 0.000 2.423 128 I HA -0.282 3.912 4.170 0.040 0.000 0.254 128 I C 2.552 178.624 176.117 -0.076 0.000 1.151 128 I CA 1.597 62.775 61.300 -0.203 0.000 1.421 128 I CB -0.241 37.264 38.000 -0.826 0.000 1.079 128 I HN 0.471 nan 8.210 nan 0.000 0.431 129 S N 0.669 116.357 115.700 -0.019 0.000 2.469 129 S HA -0.157 4.336 4.470 0.040 0.000 0.238 129 S C 1.736 176.373 174.600 0.061 0.000 0.998 129 S CA 0.971 59.221 58.200 0.082 0.000 0.957 129 S CB -0.436 62.870 63.200 0.176 0.000 0.764 129 S HN 0.475 nan 8.310 nan 0.000 0.514 130 M N 0.483 120.168 119.600 0.141 0.000 2.495 130 M HA 0.381 4.885 4.480 0.040 0.000 0.237 130 M C 1.711 178.099 176.300 0.148 0.000 1.131 130 M CA 0.043 55.449 55.300 0.175 0.000 1.032 130 M CB -0.301 32.485 32.600 0.310 0.000 1.513 130 M HN 0.314 nan 8.290 nan 0.000 0.488 131 I N 0.870 121.373 120.570 -0.113 0.000 2.236 131 I HA -0.269 3.925 4.170 0.040 0.000 0.249 131 I C 2.132 178.109 176.117 -0.234 0.000 1.102 131 I CA 1.706 62.627 61.300 -0.631 0.000 1.365 131 I CB -0.094 37.510 38.000 -0.662 0.000 1.051 131 I HN 0.389 nan 8.210 nan 0.000 0.420 132 G N -0.420 108.297 108.800 -0.139 0.000 2.443 132 G HA2 -0.231 3.752 3.960 0.040 0.000 0.219 132 G HA3 -0.231 3.752 3.960 0.040 0.000 0.219 132 G C 1.414 176.227 174.900 -0.145 0.000 1.131 132 G CA 0.367 45.399 45.100 -0.114 0.000 0.775 132 G HN 0.539 nan 8.290 nan 0.000 0.547 133 Q N -0.713 118.943 119.800 -0.240 0.000 2.437 133 Q HA 0.012 4.375 4.340 0.040 0.000 0.210 133 Q C 1.022 176.638 176.000 -0.639 0.000 0.972 133 Q CA 0.596 56.110 55.803 -0.482 0.000 0.903 133 Q CB -0.072 28.246 28.738 -0.701 0.000 0.967 133 Q HN 0.657 nan 8.270 nan 0.000 0.486 134 F N -1.015 118.868 119.950 -0.111 0.000 2.653 134 F HA 0.331 4.881 4.527 0.038 0.000 0.304 134 F C 1.309 177.071 175.800 -0.064 0.000 1.092 134 F CA 0.160 58.118 58.000 -0.071 0.000 1.279 134 F CB 0.845 39.808 39.000 -0.061 0.000 1.044 134 F HN 0.039 nan 8.300 nan 0.000 0.564 135 G N 1.001 109.817 108.800 0.027 0.000 2.153 135 G HA2 -0.272 3.711 3.960 0.040 0.000 0.252 135 G HA3 -0.272 3.711 3.960 0.040 0.000 0.252 135 G C 0.504 175.438 174.900 0.057 0.000 0.994 135 G CA 0.560 45.673 45.100 0.021 0.000 0.698 135 G HN 0.649 nan 8.290 nan 0.000 0.521 136 V N -3.005 116.945 119.914 0.060 0.000 3.078 136 V HA 0.687 4.831 4.120 0.040 0.000 0.344 136 V C 1.876 178.047 176.094 0.128 0.000 1.409 136 V CA 0.975 63.374 62.300 0.165 0.000 1.146 136 V CB 0.068 32.001 31.823 0.184 0.000 1.126 136 V HN 0.800 nan 8.190 nan 0.000 0.513 137 G N 0.726 109.531 108.800 0.009 0.000 2.462 137 G HA2 -0.287 3.697 3.960 0.040 0.000 0.220 137 G HA3 -0.287 3.697 3.960 0.040 0.000 0.220 137 G C 1.131 176.018 174.900 -0.021 0.000 1.121 137 G CA 1.233 46.313 45.100 -0.034 0.000 0.758 137 G HN 0.621 nan 8.290 nan 0.000 0.559 138 F N 1.105 120.942 119.950 -0.190 0.000 2.115 138 F HA -0.204 4.347 4.527 0.039 0.000 0.300 138 F C 2.258 177.880 175.800 -0.295 0.000 1.092 138 F CA 1.389 59.191 58.000 -0.331 0.000 1.245 138 F CB -0.265 38.392 39.000 -0.572 0.000 0.995 138 F HN 0.240 nan 8.300 nan 0.000 0.481 139 Y N 0.511 120.779 120.300 -0.054 0.000 2.497 139 Y HA -0.132 4.441 4.550 0.038 0.000 0.292 139 Y C 2.815 178.694 175.900 -0.034 0.000 1.137 139 Y CA 0.965 59.040 58.100 -0.042 0.000 1.285 139 Y CB -1.267 37.224 38.460 0.051 0.000 0.991 139 Y HN 0.238 nan 8.280 nan 0.000 0.556 140 S N -0.223 115.480 115.700 0.005 0.000 2.500 140 S HA -0.173 4.321 4.470 0.040 0.000 0.239 140 S C 2.213 176.778 174.600 -0.058 0.000 0.989 140 S CA 0.562 58.767 58.200 0.009 0.000 0.951 140 S CB -0.590 62.613 63.200 0.004 0.000 0.759 140 S HN 0.393 nan 8.310 nan 0.000 0.523 141 A N 0.839 123.506 122.820 -0.255 0.000 1.986 141 A HA -0.069 4.274 4.320 0.040 0.000 0.220 141 A C 1.747 179.032 177.584 -0.498 0.000 1.171 141 A CA 1.377 53.144 52.037 -0.450 0.000 0.640 141 A CB -1.104 17.427 19.000 -0.781 0.000 0.811 141 A HN 0.684 nan 8.150 nan 0.000 0.451 142 Y N -0.285 119.909 120.300 -0.177 0.000 2.578 142 Y HA 0.116 4.689 4.550 0.038 0.000 0.297 142 Y C 1.832 177.684 175.900 -0.079 0.000 1.176 142 Y CA 0.311 58.355 58.100 -0.094 0.000 1.315 142 Y CB -0.343 38.103 38.460 -0.022 0.000 1.031 142 Y HN 0.212 nan 8.280 nan 0.000 0.524 143 L N -0.717 120.498 121.223 -0.013 0.000 2.131 143 L HA -0.157 4.207 4.340 0.040 0.000 0.210 143 L C 1.937 178.742 176.870 -0.108 0.000 1.092 143 L CA 1.393 56.223 54.840 -0.016 0.000 0.759 143 L CB -0.307 41.766 42.059 0.023 0.000 0.903 143 L HN 0.297 nan 8.230 nan 0.000 0.435 144 V N -5.372 114.362 119.914 -0.300 0.000 3.548 144 V HA 0.492 4.636 4.120 0.040 0.000 0.279 144 V C 0.626 176.553 176.094 -0.278 0.000 1.446 144 V CA -0.003 62.083 62.300 -0.357 0.000 1.023 144 V CB 0.135 31.478 31.823 -0.799 0.000 0.820 144 V HN 0.092 nan 8.190 nan 0.000 0.438 145 A N 1.430 124.077 122.820 -0.289 0.000 2.318 145 A HA 0.679 5.023 4.320 0.040 0.000 0.324 145 A C 0.915 178.463 177.584 -0.060 0.000 1.170 145 A CA 0.140 52.048 52.037 -0.214 0.000 0.810 145 A CB 1.224 20.012 19.000 -0.353 0.000 1.198 145 A HN 0.538 nan 8.150 nan 0.000 0.484 146 E N 1.787 122.006 120.200 0.032 0.000 2.158 146 E HA 0.010 4.384 4.350 0.040 0.000 0.191 146 E C 0.516 177.217 176.600 0.168 0.000 0.982 146 E CA 0.838 57.304 56.400 0.109 0.000 0.823 146 E CB 0.147 29.895 29.700 0.080 0.000 0.766 146 E HN 0.483 nan 8.360 nan 0.000 0.468 147 K N 0.614 121.098 120.400 0.140 0.000 2.464 147 K HA 0.419 4.762 4.320 0.040 0.000 0.253 147 K C -1.868 174.868 176.600 0.226 0.000 0.933 147 K CA -0.757 55.640 56.287 0.183 0.000 0.801 147 K CB 2.665 35.165 32.500 -0.000 0.000 1.271 147 K HN -0.041 nan 8.250 nan 0.000 0.430 148 V N 2.604 122.683 119.914 0.275 0.000 2.487 148 V HA 0.430 4.573 4.120 0.040 0.000 0.298 148 V C -0.736 175.664 176.094 0.509 0.000 1.028 148 V CA -0.675 61.806 62.300 0.302 0.000 0.860 148 V CB 1.889 33.790 31.823 0.130 0.000 0.991 148 V HN 0.866 nan 8.190 nan 0.000 0.427 149 T N 4.206 119.027 114.554 0.445 0.000 2.779 149 T HA 0.611 4.984 4.350 0.040 0.000 0.280 149 T C -0.484 174.443 174.700 0.379 0.000 0.987 149 T CA -0.411 61.950 62.100 0.436 0.000 0.966 149 T CB 1.624 70.725 68.868 0.390 0.000 0.933 149 T HN 0.347 nan 8.240 nan 0.000 0.442 150 V N 5.191 125.376 119.914 0.452 0.000 2.409 150 V HA 0.461 4.605 4.120 0.040 0.000 0.291 150 V C -0.519 175.702 176.094 0.212 0.000 1.020 150 V CA -0.918 61.532 62.300 0.251 0.000 0.848 150 V CB 1.369 33.237 31.823 0.075 0.000 0.990 150 V HN 0.733 nan 8.190 nan 0.000 0.430 151 I N 3.887 124.536 120.570 0.132 0.000 2.377 151 I HA 0.627 4.821 4.170 0.040 0.000 0.293 151 I C 0.147 176.306 176.117 0.070 0.000 0.987 151 I CA 0.042 61.410 61.300 0.115 0.000 1.185 151 I CB 1.512 39.563 38.000 0.085 0.000 1.341 151 I HN 0.648 nan 8.210 nan 0.000 0.455 152 T N 5.341 119.947 114.554 0.087 0.000 2.923 152 T HA 0.555 4.929 4.350 0.040 0.000 0.311 152 T C -1.236 173.513 174.700 0.082 0.000 1.183 152 T CA -0.646 61.491 62.100 0.061 0.000 1.020 152 T CB 1.771 70.661 68.868 0.037 0.000 1.165 152 T HN 0.599 nan 8.240 nan 0.000 0.482 153 K N 2.730 123.162 120.400 0.053 0.000 2.601 153 K HA 0.437 4.781 4.320 0.040 0.000 0.249 153 K C -1.499 175.143 176.600 0.071 0.000 0.966 153 K CA -0.725 55.593 56.287 0.051 0.000 0.827 153 K CB 0.780 33.280 32.500 0.000 0.000 1.178 153 K HN 0.699 nan 8.250 nan 0.000 0.437 154 H N 3.576 122.658 119.070 0.019 0.000 2.479 154 H HA 0.327 4.906 4.556 0.039 0.000 0.335 154 H C 0.202 175.534 175.328 0.007 0.000 1.142 154 H CA -0.273 55.781 56.048 0.010 0.000 1.234 154 H CB 1.578 31.355 29.762 0.025 0.000 1.503 154 H HN 0.689 nan 8.280 nan 0.000 0.510 155 N N 2.004 120.615 118.700 -0.149 0.000 2.091 155 N HA -0.164 4.600 4.740 0.040 0.000 0.193 155 N C 0.365 175.957 175.510 0.137 0.000 1.021 155 N CA 1.335 54.372 53.050 -0.022 0.000 0.862 155 N CB 0.056 38.478 38.487 -0.109 0.000 1.018 155 N HN 0.618 nan 8.380 nan 0.000 0.429 156 D N -0.049 120.569 120.400 0.364 0.000 2.319 156 D HA 0.083 4.747 4.640 0.040 0.000 0.230 156 D C -0.115 176.270 176.300 0.142 0.000 1.094 156 D CA 0.403 54.527 54.000 0.207 0.000 0.856 156 D CB 0.293 41.200 40.800 0.179 0.000 0.915 156 D HN 0.196 nan 8.370 nan 0.000 0.517 157 D N -0.453 120.042 120.400 0.158 0.000 2.677 157 D HA 0.152 4.816 4.640 0.040 0.000 0.298 157 D C -0.439 175.895 176.300 0.057 0.000 1.250 157 D CA -0.429 53.657 54.000 0.142 0.000 0.888 157 D CB 1.742 42.676 40.800 0.223 0.000 1.397 157 D HN -0.333 nan 8.370 nan 0.000 0.461 158 E N 0.290 120.458 120.200 -0.052 0.000 2.312 158 E HA 0.159 4.533 4.350 0.040 0.000 0.259 158 E C -0.316 175.998 176.600 -0.476 0.000 1.122 158 E CA -0.371 55.852 56.400 -0.296 0.000 0.922 158 E CB 0.562 30.001 29.700 -0.435 0.000 1.109 158 E HN 0.317 nan 8.360 nan 0.000 0.442 159 Q N 0.850 120.418 119.800 -0.387 0.000 2.296 159 Q HA 0.163 4.526 4.340 0.040 0.000 0.262 159 Q C -1.370 174.368 176.000 -0.437 0.000 0.981 159 Q CA 0.034 55.672 55.803 -0.275 0.000 0.905 159 Q CB 0.291 28.955 28.738 -0.123 0.000 1.186 159 Q HN 0.310 nan 8.270 nan 0.000 0.399 160 Y N 0.968 121.307 120.300 0.065 0.000 2.509 160 Y HA 0.670 5.243 4.550 0.039 0.000 0.341 160 Y C -0.222 175.746 175.900 0.113 0.000 1.038 160 Y CA -1.044 57.110 58.100 0.090 0.000 1.089 160 Y CB 2.111 40.630 38.460 0.099 0.000 1.241 160 Y HN 0.649 nan 8.280 nan 0.000 0.468 161 A N 1.968 124.978 122.820 0.318 0.000 2.304 161 A HA 0.494 4.837 4.320 0.040 0.000 0.314 161 A C -1.744 176.050 177.584 0.350 0.000 1.187 161 A CA -0.565 51.641 52.037 0.281 0.000 0.810 161 A CB 0.202 19.323 19.000 0.201 0.000 1.183 161 A HN 0.858 nan 8.150 nan 0.000 0.487 162 W N 2.103 123.498 121.300 0.158 0.000 2.496 162 W HA 0.620 5.305 4.660 0.040 0.000 0.327 162 W C 0.015 176.655 176.519 0.202 0.000 1.086 162 W CA 0.690 58.137 57.345 0.171 0.000 1.222 162 W CB 1.135 30.637 29.460 0.071 0.000 1.304 162 W HN 0.960 nan 8.180 nan 0.000 0.547 163 E N 2.322 122.380 120.200 -0.236 0.000 2.352 163 E HA 0.582 4.956 4.350 0.040 0.000 0.280 163 E C -1.685 174.562 176.600 -0.588 0.000 0.930 163 E CA -0.742 55.528 56.400 -0.217 0.000 0.765 163 E CB 1.842 31.545 29.700 0.005 0.000 1.219 163 E HN 0.466 nan 8.360 nan 0.000 0.434 164 S N 0.075 115.604 115.700 -0.284 0.000 2.566 164 S HA 0.520 5.014 4.470 0.040 0.000 0.273 164 S C -0.514 174.257 174.600 0.286 0.000 1.157 164 S CA 0.049 58.240 58.200 -0.015 0.000 0.938 164 S CB 1.512 64.779 63.200 0.111 0.000 1.087 164 S HN 0.665 nan 8.310 nan 0.000 0.474 165 S N 3.023 118.845 115.700 0.204 0.000 2.573 165 S HA 0.606 5.100 4.470 0.040 0.000 0.244 165 S C 0.906 175.615 174.600 0.181 0.000 0.984 165 S CA 0.228 58.569 58.200 0.236 0.000 1.001 165 S CB -0.409 62.862 63.200 0.119 0.000 0.788 165 S HN 1.504 nan 8.310 nan 0.000 0.456 166 A N 1.259 124.165 122.820 0.143 0.000 5.699 166 A HA 0.076 4.420 4.320 0.040 0.000 0.280 166 A C 1.443 179.099 177.584 0.119 0.000 2.071 166 A CA 0.617 52.669 52.037 0.025 0.000 0.714 166 A CB -1.856 17.020 19.000 -0.207 0.000 1.162 166 A HN 1.780 nan 8.150 nan 0.000 0.363 167 G N -2.062 106.775 108.800 0.062 0.000 2.166 167 G HA2 0.321 4.305 3.960 0.040 0.000 0.260 167 G HA3 0.321 4.305 3.960 0.040 0.000 0.260 167 G C 1.363 176.332 174.900 0.115 0.000 0.986 167 G CA 1.116 46.258 45.100 0.070 0.000 0.683 167 G HN 3.191 nan 8.290 nan 0.000 0.527 168 G N -2.220 106.717 108.800 0.227 0.000 2.179 168 G HA2 0.217 4.200 3.960 0.040 0.000 0.220 168 G HA3 0.217 4.200 3.960 0.040 0.000 0.220 168 G C 0.500 175.600 174.900 0.333 0.000 0.990 168 G CA 1.291 46.576 45.100 0.308 0.000 0.646 168 G HN 2.559 nan 8.290 nan 0.000 0.517 169 S N -0.483 115.350 115.700 0.223 0.000 2.595 169 S HA 0.924 5.417 4.470 0.040 0.000 0.281 169 S C -0.658 173.849 174.600 -0.154 0.000 1.117 169 S CA -0.262 57.885 58.200 -0.087 0.000 0.873 169 S CB 2.620 65.749 63.200 -0.119 0.000 1.108 169 S HN 1.709 nan 8.310 nan 0.000 0.477 170 F N -0.926 118.726 119.950 -0.496 0.000 2.629 170 F HA 0.887 5.438 4.527 0.041 0.000 0.316 170 F C -0.480 175.131 175.800 -0.315 0.000 1.081 170 F CA -0.712 56.957 58.000 -0.552 0.000 0.954 170 F CB 1.345 39.784 39.000 -0.935 0.000 1.337 170 F HN 0.794 nan 8.300 nan 0.000 0.474 171 T N -0.360 114.084 114.554 -0.183 0.000 2.912 171 T HA 0.830 5.204 4.350 0.040 0.000 0.288 171 T C -1.298 173.471 174.700 0.115 0.000 1.030 171 T CA -0.803 61.261 62.100 -0.060 0.000 1.020 171 T CB 1.705 70.530 68.868 -0.072 0.000 1.056 171 T HN 0.739 nan 8.240 nan 0.000 0.480 172 V N 2.549 122.616 119.914 0.255 0.000 2.709 172 V HA 0.773 4.916 4.120 0.040 0.000 0.308 172 V C -0.259 175.980 176.094 0.241 0.000 1.062 172 V CA -1.045 61.432 62.300 0.294 0.000 0.901 172 V CB 1.828 33.843 31.823 0.321 0.000 1.003 172 V HN 1.172 nan 8.190 nan 0.000 0.425 173 R N 1.021 121.671 120.500 0.250 0.000 2.740 173 R HA 0.673 5.037 4.340 0.040 0.000 0.273 173 R C -0.509 175.970 176.300 0.298 0.000 0.998 173 R CA -0.649 55.584 56.100 0.222 0.000 0.900 173 R CB 1.763 32.144 30.300 0.135 0.000 1.223 173 R HN 0.654 nan 8.270 nan 0.000 0.466 174 T N -0.892 113.805 114.554 0.238 0.000 2.916 174 T HA 0.038 4.411 4.350 0.040 0.000 0.303 174 T C -0.092 174.638 174.700 0.050 0.000 1.025 174 T CA -0.397 61.762 62.100 0.099 0.000 1.142 174 T CB 0.783 69.663 68.868 0.019 0.000 0.947 174 T HN 0.596 nan 8.240 nan 0.000 0.544 175 D N 1.939 122.337 120.400 -0.004 0.000 2.249 175 D HA 0.278 4.942 4.640 0.040 0.000 0.246 175 D C 1.378 177.676 176.300 -0.003 0.000 1.114 175 D CA -0.366 53.648 54.000 0.022 0.000 0.854 175 D CB 1.186 42.007 40.800 0.034 0.000 1.132 175 D HN 0.692 nan 8.370 nan 0.000 0.461 176 T N 0.407 114.970 114.554 0.015 0.000 3.044 176 T HA 0.267 4.641 4.350 0.040 0.000 0.250 176 T C 1.317 176.025 174.700 0.012 0.000 1.081 176 T CA -0.098 62.007 62.100 0.008 0.000 1.040 176 T CB -0.079 68.797 68.868 0.014 0.000 0.962 176 T HN 0.326 nan 8.240 nan 0.000 0.506 177 G N 1.312 110.124 108.800 0.021 0.000 2.597 177 G HA2 0.188 4.171 3.960 0.040 0.000 0.283 177 G HA3 0.188 4.171 3.960 0.040 0.000 0.283 177 G C -0.252 174.658 174.900 0.017 0.000 1.319 177 G CA -0.608 44.507 45.100 0.024 0.000 1.054 177 G HN 0.488 nan 8.290 nan 0.000 0.583 178 E N 0.622 120.834 120.200 0.020 0.000 2.585 178 E HA 0.162 4.535 4.350 0.040 0.000 0.252 178 E C -1.934 174.673 176.600 0.012 0.000 0.981 178 E CA -0.736 55.674 56.400 0.017 0.000 0.943 178 E CB 0.274 29.988 29.700 0.023 0.000 0.923 178 E HN 0.081 nan 8.360 nan 0.000 0.486 179 P HA -0.035 nan 4.420 nan 0.000 0.268 179 P C -0.020 177.281 177.300 0.002 0.000 1.204 179 P CA 0.370 63.468 63.100 -0.003 0.000 0.768 179 P CB 0.553 32.249 31.700 -0.006 0.000 0.842 180 M N 0.674 120.273 119.600 -0.003 0.000 2.337 180 M HA 0.325 4.828 4.480 0.040 0.000 0.256 180 M C 1.104 177.399 176.300 -0.009 0.000 1.075 180 M CA 0.721 56.021 55.300 -0.001 0.000 1.024 180 M CB 0.128 32.727 32.600 -0.002 0.000 1.429 180 M HN 0.478 nan 8.290 nan 0.000 0.497 181 G N 2.129 110.920 108.800 -0.015 0.000 4.890 181 G HA2 -0.262 3.722 3.960 0.040 0.000 0.221 181 G HA3 -0.262 3.722 3.960 0.040 0.000 0.221 181 G C 0.141 175.020 174.900 -0.036 0.000 1.472 181 G CA 0.226 45.313 45.100 -0.021 0.000 0.962 181 G HN 0.637 nan 8.290 nan 0.000 0.671 182 R N 0.243 120.714 120.500 -0.049 0.000 2.633 182 R HA 0.549 4.913 4.340 0.040 0.000 0.256 182 R C -0.007 176.244 176.300 -0.083 0.000 1.131 182 R CA 0.749 56.807 56.100 -0.070 0.000 0.994 182 R CB 0.839 31.081 30.300 -0.096 0.000 1.261 182 R HN 2.333 nan 8.270 nan 0.000 0.446 183 G N 0.940 109.696 108.800 -0.073 0.000 2.278 183 G HA2 0.050 4.033 3.960 0.040 0.000 0.265 183 G HA3 0.050 4.033 3.960 0.040 0.000 0.265 183 G C -1.547 173.319 174.900 -0.056 0.000 1.329 183 G CA -0.410 44.639 45.100 -0.086 0.000 1.017 183 G HN 0.550 nan 8.290 nan 0.000 0.472 184 T N 0.912 115.427 114.554 -0.065 0.000 2.952 184 T HA 0.633 5.006 4.350 0.040 0.000 0.305 184 T C -0.907 173.768 174.700 -0.041 0.000 1.064 184 T CA -0.680 61.390 62.100 -0.049 0.000 1.008 184 T CB 1.828 70.651 68.868 -0.075 0.000 1.078 184 T HN 0.620 nan 8.240 nan 0.000 0.459 185 K N 1.965 122.356 120.400 -0.015 0.000 2.358 185 K HA 0.644 4.987 4.320 0.040 0.000 0.260 185 K C -1.068 175.542 176.600 0.017 0.000 0.956 185 K CA -0.841 55.440 56.287 -0.010 0.000 0.834 185 K CB 2.272 34.770 32.500 -0.004 0.000 1.102 185 K HN 0.266 nan 8.250 nan 0.000 0.431 186 V N 5.267 125.189 119.914 0.015 0.000 2.333 186 V HA 0.306 4.450 4.120 0.040 0.000 0.274 186 V C -0.066 176.035 176.094 0.012 0.000 1.028 186 V CA -0.658 61.674 62.300 0.054 0.000 0.851 186 V CB 0.544 32.414 31.823 0.079 0.000 1.000 186 V HN 0.654 nan 8.190 nan 0.000 0.456 187 I N 6.384 126.964 120.570 0.017 0.000 2.297 187 I HA 0.339 4.532 4.170 0.040 0.000 0.291 187 I C -0.268 175.754 176.117 -0.159 0.000 1.033 187 I CA -0.245 60.998 61.300 -0.094 0.000 1.253 187 I CB 0.976 38.912 38.000 -0.106 0.000 1.396 187 I HN 0.369 nan 8.210 nan 0.000 0.476 188 L N 6.411 127.517 121.223 -0.195 0.000 2.261 188 L HA 0.306 4.670 4.340 0.040 0.000 0.289 188 L C 0.147 176.863 176.870 -0.257 0.000 1.059 188 L CA -0.511 54.206 54.840 -0.206 0.000 0.816 188 L CB 0.015 41.946 42.059 -0.215 0.000 1.191 188 L HN 0.511 nan 8.230 nan 0.000 0.431 189 H N 5.547 124.583 119.070 -0.058 0.000 2.911 189 H HA 0.258 4.837 4.556 0.040 0.000 0.273 189 H C -0.047 175.250 175.328 -0.052 0.000 1.157 189 H CA -0.395 55.636 56.048 -0.029 0.000 1.402 189 H CB 0.607 30.371 29.762 0.004 0.000 1.463 189 H HN 0.446 nan 8.280 nan 0.000 0.475 190 L N 3.015 124.248 121.223 0.016 0.000 2.426 190 L HA 0.096 4.459 4.340 0.040 0.000 0.271 190 L C 0.947 177.828 176.870 0.018 0.000 1.169 190 L CA -0.236 54.592 54.840 -0.020 0.000 0.836 190 L CB 0.614 42.667 42.059 -0.011 0.000 1.112 190 L HN 0.381 nan 8.230 nan 0.000 0.465 191 K N 1.561 121.963 120.400 0.004 0.000 2.440 191 K HA -0.088 4.255 4.320 0.040 0.000 0.270 191 K C 1.002 177.622 176.600 0.032 0.000 0.980 191 K CA 0.062 56.364 56.287 0.026 0.000 0.953 191 K CB 0.541 33.056 32.500 0.025 0.000 0.925 191 K HN 0.555 nan 8.250 nan 0.000 0.497 192 E N 1.617 121.837 120.200 0.035 0.000 2.130 192 E HA -0.252 4.121 4.350 0.040 0.000 0.196 192 E C 0.783 177.400 176.600 0.028 0.000 0.998 192 E CA 1.872 58.291 56.400 0.031 0.000 0.806 192 E CB 0.140 29.858 29.700 0.030 0.000 0.738 192 E HN 0.631 nan 8.360 nan 0.000 0.459 193 D N -0.738 119.681 120.400 0.033 0.000 2.325 193 D HA -0.063 4.601 4.640 0.040 0.000 0.225 193 D C 0.468 176.789 176.300 0.035 0.000 1.096 193 D CA 0.132 54.150 54.000 0.030 0.000 0.844 193 D CB 0.269 41.091 40.800 0.036 0.000 0.925 193 D HN 0.097 nan 8.370 nan 0.000 0.513 194 Q N 0.238 120.067 119.800 0.049 0.000 2.165 194 Q HA 0.099 4.463 4.340 0.040 0.000 0.245 194 Q C 1.020 177.068 176.000 0.080 0.000 0.841 194 Q CA 0.162 56.024 55.803 0.099 0.000 1.078 194 Q CB 0.662 29.491 28.738 0.151 0.000 1.169 194 Q HN 0.439 nan 8.270 nan 0.000 0.475 195 T N -2.616 111.945 114.554 0.012 0.000 3.113 195 T HA -0.114 4.259 4.350 0.040 0.000 0.263 195 T C 1.472 176.138 174.700 -0.057 0.000 1.143 195 T CA 0.857 62.959 62.100 0.003 0.000 1.090 195 T CB 0.007 68.877 68.868 0.002 0.000 0.922 195 T HN 0.499 nan 8.240 nan 0.000 0.521 196 E N 0.605 120.696 120.200 -0.182 0.000 2.209 196 E HA -0.239 4.134 4.350 0.040 0.000 0.196 196 E C 0.912 177.323 176.600 -0.314 0.000 0.993 196 E CA 1.104 57.322 56.400 -0.303 0.000 0.819 196 E CB -0.803 28.617 29.700 -0.466 0.000 0.745 196 E HN 0.671 nan 8.360 nan 0.000 0.477 197 Y N 0.737 121.073 120.300 0.061 0.000 2.553 197 Y HA 0.164 4.736 4.550 0.037 0.000 0.303 197 Y C 1.597 177.544 175.900 0.077 0.000 1.194 197 Y CA 0.318 58.483 58.100 0.108 0.000 1.305 197 Y CB 0.020 38.593 38.460 0.188 0.000 1.045 197 Y HN 0.047 nan 8.280 nan 0.000 0.514 198 L N -0.704 120.587 121.223 0.112 0.000 2.554 198 L HA 0.129 4.493 4.340 0.040 0.000 0.225 198 L C 0.337 177.238 176.870 0.052 0.000 1.104 198 L CA 0.214 55.101 54.840 0.077 0.000 0.866 198 L CB 0.132 42.220 42.059 0.048 0.000 1.047 198 L HN 0.060 nan 8.230 nan 0.000 0.468 199 E N 0.841 121.059 120.200 0.029 0.000 2.229 199 E HA -0.018 4.355 4.350 0.040 0.000 0.283 199 E C 0.606 177.224 176.600 0.030 0.000 1.030 199 E CA -0.128 56.280 56.400 0.014 0.000 0.836 199 E CB 1.523 31.211 29.700 -0.020 0.000 1.068 199 E HN 0.113 nan 8.360 nan 0.000 0.401 200 E N 4.826 125.045 120.200 0.031 0.000 2.065 200 E HA -0.313 4.061 4.350 0.040 0.000 0.201 200 E C 1.877 178.493 176.600 0.025 0.000 1.016 200 E CA 1.885 58.306 56.400 0.035 0.000 0.818 200 E CB 0.107 29.825 29.700 0.029 0.000 0.749 200 E HN 0.543 nan 8.360 nan 0.000 0.453 201 R N 0.081 120.588 120.500 0.012 0.000 2.096 201 R HA -0.154 4.210 4.340 0.040 0.000 0.235 201 R C 2.391 178.694 176.300 0.006 0.000 1.127 201 R CA 1.533 57.635 56.100 0.004 0.000 0.968 201 R CB -0.473 29.825 30.300 -0.005 0.000 0.861 201 R HN 0.027 nan 8.270 nan 0.000 0.440 202 R N 1.304 121.808 120.500 0.006 0.000 2.062 202 R HA 0.017 4.380 4.340 0.040 0.000 0.229 202 R C 2.231 178.570 176.300 0.065 0.000 1.128 202 R CA 1.344 57.452 56.100 0.013 0.000 0.960 202 R CB -0.359 29.917 30.300 -0.041 0.000 0.855 202 R HN 0.227 nan 8.270 nan 0.000 0.432 203 I N 1.157 121.776 120.570 0.082 0.000 2.226 203 I HA -0.249 3.945 4.170 0.040 0.000 0.245 203 I C 2.015 178.158 176.117 0.043 0.000 1.100 203 I CA 1.534 62.889 61.300 0.091 0.000 1.374 203 I CB -1.015 37.041 38.000 0.094 0.000 1.057 203 I HN 0.245 nan 8.210 nan 0.000 0.413 204 K N 0.486 120.903 120.400 0.028 0.000 2.032 204 K HA -0.243 4.101 4.320 0.040 0.000 0.209 204 K C 2.078 178.670 176.600 -0.012 0.000 1.048 204 K CA 1.670 57.960 56.287 0.005 0.000 0.927 204 K CB -0.191 32.310 32.500 0.002 0.000 0.712 204 K HN 0.349 nan 8.250 nan 0.000 0.441 205 E N 0.928 121.124 120.200 -0.006 0.000 2.058 205 E HA -0.222 4.151 4.350 0.040 0.000 0.194 205 E C 1.973 178.553 176.600 -0.034 0.000 0.997 205 E CA 1.356 57.743 56.400 -0.022 0.000 0.801 205 E CB -0.052 29.643 29.700 -0.008 0.000 0.746 205 E HN 0.251 nan 8.360 nan 0.000 0.450 206 I N 0.272 120.848 120.570 0.010 0.000 2.252 206 I HA -0.242 3.951 4.170 0.040 0.000 0.245 206 I C 2.429 178.542 176.117 -0.006 0.000 1.102 206 I CA 0.582 61.902 61.300 0.033 0.000 1.385 206 I CB -0.155 37.893 38.000 0.080 0.000 1.064 206 I HN 0.050 nan 8.210 nan 0.000 0.414 207 V N 1.031 120.931 119.914 -0.023 0.000 2.287 207 V HA -0.345 3.799 4.120 0.040 0.000 0.248 207 V C 2.547 178.592 176.094 -0.083 0.000 1.053 207 V CA 2.099 64.374 62.300 -0.041 0.000 1.027 207 V CB -0.703 31.102 31.823 -0.031 0.000 0.646 207 V HN 0.417 nan 8.190 nan 0.000 0.447 208 K N 0.185 120.527 120.400 -0.097 0.000 2.057 208 K HA -0.256 4.088 4.320 0.040 0.000 0.207 208 K C 2.319 178.807 176.600 -0.187 0.000 1.049 208 K CA 1.932 58.135 56.287 -0.140 0.000 0.931 208 K CB -0.163 32.271 32.500 -0.110 0.000 0.714 208 K HN 0.414 nan 8.250 nan 0.000 0.440 209 K N -0.737 119.535 120.400 -0.213 0.000 2.057 209 K HA -0.149 4.195 4.320 0.040 0.000 0.206 209 K C 1.428 177.778 176.600 -0.418 0.000 1.050 209 K CA 1.379 57.451 56.287 -0.359 0.000 0.935 209 K CB 0.078 32.285 32.500 -0.489 0.000 0.715 209 K HN 0.338 nan 8.250 nan 0.000 0.439 210 H N -1.665 117.358 119.070 -0.078 0.000 3.058 210 H HA 0.246 4.818 4.556 0.026 0.000 0.258 210 H C 0.314 175.598 175.328 -0.073 0.000 1.015 210 H CA 0.209 56.217 56.048 -0.067 0.000 1.210 210 H CB 1.297 31.016 29.762 -0.073 0.000 1.481 210 H HN 0.035 nan 8.280 nan 0.000 0.492 211 S N 1.772 117.470 115.700 -0.004 0.000 2.902 211 S HA 0.005 4.499 4.470 0.040 0.000 0.250 211 S C 1.726 176.266 174.600 -0.101 0.000 1.046 211 S CA -0.363 57.823 58.200 -0.024 0.000 1.069 211 S CB 0.713 63.904 63.200 -0.015 0.000 0.967 211 S HN 0.393 nan 8.310 nan 0.000 0.530 212 Q N 0.382 120.033 119.800 -0.248 0.000 2.297 212 Q HA 0.036 4.400 4.340 0.040 0.000 0.204 212 Q C 0.193 175.870 176.000 -0.537 0.000 0.962 212 Q CA 1.359 56.880 55.803 -0.469 0.000 0.879 212 Q CB -0.478 27.810 28.738 -0.749 0.000 0.947 212 Q HN 0.563 nan 8.270 nan 0.000 0.462 213 F N 1.086 121.036 119.950 0.000 0.000 2.639 213 F HA 0.341 4.884 4.527 0.027 0.000 0.302 213 F C 0.564 176.360 175.800 -0.007 0.000 1.097 213 F CA -1.448 56.548 58.000 -0.008 0.000 1.294 213 F CB 0.334 39.327 39.000 -0.012 0.000 1.027 213 F HN -0.116 nan 8.300 nan 0.000 0.550 214 I N 0.851 121.492 120.570 0.119 0.000 2.752 214 I HA -0.041 4.153 4.170 0.040 0.000 0.289 214 I C 1.622 177.778 176.117 0.065 0.000 1.197 214 I CA 0.481 61.848 61.300 0.111 0.000 1.432 214 I CB 0.087 38.155 38.000 0.113 0.000 1.359 214 I HN 0.264 nan 8.210 nan 0.000 0.571 215 G N 6.607 115.389 108.800 -0.031 0.000 3.332 215 G HA2 0.127 4.111 3.960 0.040 0.000 0.242 215 G HA3 0.127 4.111 3.960 0.040 0.000 0.242 215 G C -0.215 174.292 174.900 -0.654 0.000 1.276 215 G CA 0.102 45.025 45.100 -0.295 0.000 0.988 215 G HN 0.524 nan 8.290 nan 0.000 0.517 216 Y N -1.094 119.235 120.300 0.048 0.000 2.534 216 Y HA 0.417 4.990 4.550 0.038 0.000 0.345 216 Y C -2.286 173.650 175.900 0.061 0.000 1.031 216 Y CA -2.713 55.419 58.100 0.055 0.000 1.022 216 Y CB 1.822 40.312 38.460 0.049 0.000 1.292 216 Y HN -0.108 nan 8.280 nan 0.000 0.459 217 P HA 0.231 nan 4.420 nan 0.000 0.268 217 P C -0.739 176.656 177.300 0.159 0.000 1.204 217 P CA 0.355 63.543 63.100 0.147 0.000 0.768 217 P CB 0.594 32.369 31.700 0.125 0.000 0.842 218 I N 2.542 123.177 120.570 0.108 0.000 2.382 218 I HA 0.187 4.380 4.170 0.040 0.000 0.285 218 I C 0.067 176.237 176.117 0.088 0.000 1.007 218 I CA -0.261 61.098 61.300 0.098 0.000 1.142 218 I CB 1.358 39.398 38.000 0.066 0.000 1.289 218 I HN 0.144 nan 8.210 nan 0.000 0.453 219 T N 7.106 121.732 114.554 0.120 0.000 2.743 219 T HA 0.328 4.702 4.350 0.040 0.000 0.292 219 T C -0.315 174.525 174.700 0.233 0.000 0.972 219 T CA -0.345 61.848 62.100 0.156 0.000 0.967 219 T CB 1.151 70.130 68.868 0.185 0.000 0.926 219 T HN 0.216 nan 8.240 nan 0.000 0.459 220 L N 5.698 127.028 121.223 0.179 0.000 2.268 220 L HA 0.481 4.845 4.340 0.040 0.000 0.289 220 L C -0.859 176.180 176.870 0.282 0.000 1.064 220 L CA -0.521 54.435 54.840 0.193 0.000 0.824 220 L CB -0.705 41.416 42.059 0.102 0.000 1.202 220 L HN 0.391 nan 8.230 nan 0.000 0.433 221 F N 4.433 124.385 119.950 0.004 0.000 2.506 221 F HA 0.338 4.888 4.527 0.039 0.000 0.351 221 F C 0.748 176.552 175.800 0.006 0.000 1.136 221 F CA -0.225 57.777 58.000 0.003 0.000 1.298 221 F CB 0.630 39.633 39.000 0.006 0.000 1.145 221 F HN 0.391 nan 8.300 nan 0.000 0.593 222 V N -0.753 119.249 119.914 0.146 0.000 3.093 222 V HA 0.578 4.721 4.120 0.040 0.000 0.320 222 V C -0.265 175.881 176.094 0.086 0.000 1.093 222 V CA -1.119 61.235 62.300 0.089 0.000 1.016 222 V CB 1.670 33.514 31.823 0.035 0.000 1.096 222 V HN 0.661 nan 8.190 nan 0.000 0.452 223 E N 0.967 121.205 120.200 0.063 0.000 2.248 223 E HA 0.755 5.128 4.350 0.040 0.000 0.272 223 E C -0.102 176.519 176.600 0.036 0.000 1.008 223 E CA -0.183 56.251 56.400 0.056 0.000 0.856 223 E CB 1.827 31.556 29.700 0.050 0.000 1.120 223 E HN 1.017 nan 8.360 nan 0.000 0.397 224 K N 0.000 120.421 120.400 0.034 0.000 2.780 224 K HA 0.000 4.344 4.320 0.040 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