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 3lyc_1_F DATA FIRST_RESID 28 DATA SEQUENCE DGNITTENIP VSEYDCLELE GGGXVVNYTQ SDAPEGLEIK TDRNIFEKYE DATA SEQUENCE FNVENHKLKI RPKKEFRKHT NFRPTEFXVT ANSRNLKKLA AAGSTHVNIN DATA SEQUENCE SPLQAEEFEA GLAGSGIIQF HDTASFTNLK IEIAGSGDFV GHKVYCEELN DATA SEQUENCE GDXAGSNTIV LGGTVGIAEF SIAGSGTVRA FDCTXDELEC KIAGSGDIEA DATA SEQUENCE FVVNKIKAEI AGSGSVKYKG DPQDIQKKVX GSGKIEKVE 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.294 176.300 -0.010 0.000 2.045 28 D CA 0.000 53.982 54.000 -0.029 0.000 0.868 28 D CB 0.000 nan 40.800 nan 0.000 0.688 29 G N 0.051 108.844 108.800 -0.011 0.000 2.659 29 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.212 29 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.212 29 G C 0.194 175.093 174.900 -0.001 0.000 1.226 29 G CA 0.600 45.699 45.100 -0.002 0.000 0.739 29 G HN 1.061 nan 8.290 nan 0.000 0.528 30 N N 1.548 120.249 118.700 0.002 0.000 2.419 30 N HA 0.519 5.259 4.740 -0.001 0.000 0.277 30 N C 0.069 175.590 175.510 0.019 0.000 1.006 30 N CA -0.666 52.388 53.050 0.007 0.000 0.923 30 N CB 0.531 39.022 38.487 0.006 0.000 1.140 30 N HN 0.245 nan 8.380 nan 0.000 0.488 31 I N 2.603 123.183 120.570 0.016 0.000 2.441 31 I HA 0.215 4.384 4.170 -0.001 0.000 0.287 31 I C 0.536 176.685 176.117 0.053 0.000 1.049 31 I CA 0.096 61.414 61.300 0.029 0.000 1.381 31 I CB 0.429 38.437 38.000 0.013 0.000 1.409 31 I HN 0.386 nan 8.210 nan 0.000 0.523 32 T N 4.383 119.010 114.554 0.121 0.000 2.906 32 T HA 0.451 4.801 4.350 -0.001 0.000 0.295 32 T C -0.150 174.626 174.700 0.127 0.000 1.061 32 T CA -0.523 61.629 62.100 0.085 0.000 1.000 32 T CB 2.059 70.929 68.868 0.005 0.000 1.103 32 T HN 0.506 nan 8.240 nan 0.000 0.486 33 T N 2.943 117.514 114.554 0.028 0.000 2.770 33 T HA 0.550 4.900 4.350 -0.001 0.000 0.283 33 T C -0.542 174.128 174.700 -0.050 0.000 0.988 33 T CA -0.729 61.390 62.100 0.032 0.000 0.957 33 T CB 0.897 69.772 68.868 0.011 0.000 0.930 33 T HN 0.519 nan 8.240 nan 0.000 0.443 34 E N 2.320 122.496 120.200 -0.040 0.000 2.340 34 E HA 0.318 4.667 4.350 -0.001 0.000 0.273 34 E C -0.805 175.753 176.600 -0.071 0.000 0.891 34 E CA -0.988 55.327 56.400 -0.143 0.000 0.757 34 E CB 1.888 31.352 29.700 -0.394 0.000 1.231 34 E HN 0.357 nan 8.360 nan 0.000 0.439 35 N N 3.313 121.968 118.700 -0.074 0.000 2.501 35 N HA 0.190 4.930 4.740 -0.001 0.000 0.245 35 N C -1.062 174.421 175.510 -0.045 0.000 0.974 35 N CA -0.324 52.701 53.050 -0.042 0.000 0.941 35 N CB 0.585 39.059 38.487 -0.023 0.000 1.122 35 N HN 0.442 nan 8.380 nan 0.000 0.507 36 I N 4.700 125.241 120.570 -0.047 0.000 2.371 36 I HA 0.307 4.476 4.170 -0.001 0.000 0.290 36 I C -1.923 174.207 176.117 0.023 0.000 1.028 36 I CA -2.330 58.953 61.300 -0.028 0.000 1.345 36 I CB 0.736 38.695 38.000 -0.069 0.000 1.407 36 I HN 0.251 nan 8.210 nan 0.000 0.501 37 P HA 0.164 nan 4.420 nan 0.000 0.271 37 P C -0.772 176.574 177.300 0.077 0.000 1.220 37 P CA 0.008 63.140 63.100 0.054 0.000 0.768 37 P CB 0.640 32.367 31.700 0.044 0.000 0.848 38 V N 0.305 120.280 119.914 0.101 0.000 2.808 38 V HA 0.702 4.822 4.120 -0.001 0.000 0.308 38 V C 0.069 176.263 176.094 0.166 0.000 1.099 38 V CA -0.882 61.498 62.300 0.133 0.000 0.920 38 V CB 1.569 33.488 31.823 0.161 0.000 1.014 38 V HN 0.568 nan 8.190 nan 0.000 0.425 39 S N 2.227 118.022 115.700 0.158 0.000 2.652 39 S HA 0.714 5.184 4.470 -0.001 0.000 0.267 39 S C 0.462 175.206 174.600 0.240 0.000 1.201 39 S CA 0.271 58.563 58.200 0.152 0.000 0.996 39 S CB 0.559 63.816 63.200 0.095 0.000 1.054 39 S HN 1.993 nan 8.310 nan 0.000 0.561 40 E N 0.027 120.339 120.200 0.187 0.000 2.417 40 E HA 0.404 4.754 4.350 -0.001 0.000 0.261 40 E C -0.522 176.262 176.600 0.308 0.000 1.000 40 E CA -0.307 56.206 56.400 0.190 0.000 0.919 40 E CB -0.787 29.008 29.700 0.158 0.000 0.955 40 E HN 0.832 nan 8.360 nan 0.000 0.455 41 Y N -0.738 119.664 120.300 0.169 0.000 2.524 41 Y HA 0.645 5.195 4.550 -0.000 0.000 0.347 41 Y C -0.052 175.938 175.900 0.150 0.000 1.005 41 Y CA -1.201 57.004 58.100 0.175 0.000 1.025 41 Y CB 2.374 40.917 38.460 0.139 0.000 1.275 41 Y HN 0.331 nan 8.280 nan 0.000 0.460 42 D N -0.224 120.300 120.400 0.207 0.000 2.520 42 D HA 0.210 4.849 4.640 -0.001 0.000 0.223 42 D C -0.606 175.769 176.300 0.124 0.000 1.186 42 D CA 0.036 54.093 54.000 0.095 0.000 0.821 42 D CB -0.216 40.603 40.800 0.032 0.000 1.072 42 D HN 0.466 nan 8.370 nan 0.000 0.518 43 C N 0.647 120.070 119.300 0.205 0.000 2.561 43 C HA 0.762 5.221 4.460 -0.001 0.000 0.319 43 C C -0.873 174.207 174.990 0.151 0.000 1.198 43 C CA -0.875 58.207 59.018 0.107 0.000 1.665 43 C CB 1.198 28.975 27.740 0.063 0.000 2.258 43 C HN 0.336 nan 8.230 nan 0.000 0.493 44 L N 2.765 124.027 121.223 0.064 0.000 2.406 44 L HA 0.512 4.851 4.340 -0.001 0.000 0.272 44 L C -0.653 176.228 176.870 0.019 0.000 0.980 44 L CA 0.204 55.074 54.840 0.051 0.000 0.831 44 L CB 1.168 43.261 42.059 0.057 0.000 1.253 44 L HN 0.725 nan 8.230 nan 0.000 0.406 45 E N 6.196 126.404 120.200 0.014 0.000 2.185 45 E HA 0.530 4.880 4.350 -0.001 0.000 0.261 45 E C -1.391 175.223 176.600 0.023 0.000 0.879 45 E CA -0.470 55.937 56.400 0.011 0.000 0.756 45 E CB 1.851 31.552 29.700 0.003 0.000 1.152 45 E HN 0.465 nan 8.360 nan 0.000 0.416 46 L N 2.876 124.116 121.223 0.028 0.000 2.343 46 L HA 0.465 4.805 4.340 -0.001 0.000 0.278 46 L C -0.262 176.633 176.870 0.043 0.000 0.996 46 L CA -0.502 54.359 54.840 0.037 0.000 0.831 46 L CB 1.586 43.660 42.059 0.024 0.000 1.232 46 L HN 0.518 nan 8.230 nan 0.000 0.413 47 E N 3.045 123.291 120.200 0.077 0.000 2.279 47 E HA 0.671 5.021 4.350 -0.001 0.000 0.252 47 E C -0.902 175.824 176.600 0.209 0.000 0.894 47 E CA -0.320 56.137 56.400 0.094 0.000 0.785 47 E CB 1.894 31.626 29.700 0.054 0.000 1.237 47 E HN 0.786 nan 8.360 nan 0.000 0.418 48 G N 1.704 110.624 108.800 0.199 0.000 2.554 48 G HA2 0.579 4.538 3.960 -0.001 0.000 0.306 48 G HA3 0.579 4.538 3.960 -0.001 0.000 0.306 48 G C -1.057 173.989 174.900 0.244 0.000 1.320 48 G CA -0.348 44.962 45.100 0.350 0.000 0.800 48 G HN 0.420 nan 8.290 nan 0.000 0.481 49 G N -0.764 108.226 108.800 0.317 0.000 2.605 49 G HA2 0.768 4.728 3.960 -0.001 0.000 0.304 49 G HA3 0.768 4.728 3.960 -0.001 0.000 0.304 49 G C 0.525 175.538 174.900 0.188 0.000 1.333 49 G CA 0.728 45.979 45.100 0.251 0.000 0.973 49 G HN 2.087 nan 8.290 nan 0.000 0.507 53 V N 4.297 124.245 119.914 0.057 0.000 2.448 53 V HA 0.581 4.701 4.120 -0.001 0.000 0.295 53 V C -0.330 175.859 176.094 0.159 0.000 1.025 53 V CA -0.665 61.695 62.300 0.099 0.000 0.859 53 V CB 2.169 34.060 31.823 0.114 0.000 0.988 53 V HN 0.855 nan 8.190 nan 0.000 0.431 54 N N 3.884 122.675 118.700 0.152 0.000 2.707 54 N HA 0.283 5.023 4.740 -0.001 0.000 0.235 54 N C -1.127 174.503 175.510 0.200 0.000 1.028 54 N CA -0.260 52.887 53.050 0.161 0.000 0.906 54 N CB 1.370 39.910 38.487 0.087 0.000 1.131 54 N HN 0.768 nan 8.380 nan 0.000 0.509 55 Y N 1.753 122.138 120.300 0.142 0.000 2.361 55 Y HA 0.498 5.047 4.550 -0.000 0.000 0.332 55 Y C 0.004 175.977 175.900 0.122 0.000 1.101 55 Y CA -0.490 57.699 58.100 0.147 0.000 1.137 55 Y CB 1.072 39.643 38.460 0.184 0.000 1.207 55 Y HN 0.334 nan 8.280 nan 0.000 0.463 56 T N 3.475 117.544 114.554 -0.807 0.000 2.912 56 T HA 0.299 4.649 4.350 -0.001 0.000 0.299 56 T C -1.194 173.000 174.700 -0.844 0.000 1.052 56 T CA -1.062 60.693 62.100 -0.575 0.000 0.996 56 T CB 1.682 70.401 68.868 -0.250 0.000 1.070 56 T HN 0.770 nan 8.240 nan 0.000 0.465 57 Q N 2.002 121.569 119.800 -0.388 0.000 2.303 57 Q HA 0.587 4.926 4.340 -0.001 0.000 0.257 57 Q C -0.659 175.272 176.000 -0.114 0.000 0.941 57 Q CA -0.473 55.228 55.803 -0.170 0.000 0.931 57 Q CB 0.757 29.529 28.738 0.057 0.000 1.215 57 Q HN 0.972 nan 8.270 nan 0.000 0.437 58 S N 1.558 117.199 115.700 -0.099 0.000 2.607 58 S HA 0.181 4.650 4.470 -0.001 0.000 0.273 58 S C 0.005 174.578 174.600 -0.045 0.000 1.148 58 S CA -0.763 57.397 58.200 -0.067 0.000 0.833 58 S CB 1.412 64.568 63.200 -0.074 0.000 1.130 58 S HN 0.693 nan 8.310 nan 0.000 0.470 59 D N 1.087 121.467 120.400 -0.033 0.000 2.269 59 D HA 0.170 4.810 4.640 -0.001 0.000 0.208 59 D C 1.009 177.297 176.300 -0.020 0.000 0.963 59 D CA 0.980 54.966 54.000 -0.023 0.000 0.864 59 D CB -0.362 40.427 40.800 -0.018 0.000 0.936 59 D HN 0.887 nan 8.370 nan 0.000 0.505 60 A N 0.584 123.390 122.820 -0.024 0.000 2.475 60 A HA 0.345 4.665 4.320 -0.001 0.000 0.239 60 A C -2.088 175.489 177.584 -0.011 0.000 1.087 60 A CA -0.768 51.260 52.037 -0.016 0.000 0.779 60 A CB -0.451 18.538 19.000 -0.018 0.000 1.036 60 A HN 0.135 nan 8.150 nan 0.000 0.506 61 P HA 0.214 nan 4.420 nan 0.000 0.267 61 P C -0.564 176.750 177.300 0.024 0.000 1.200 61 P CA -0.008 63.100 63.100 0.015 0.000 0.772 61 P CB 0.269 31.983 31.700 0.023 0.000 0.855 62 E N 0.599 120.821 120.200 0.038 0.000 2.558 62 E HA 0.356 4.705 4.350 -0.001 0.000 0.255 62 E C 0.699 177.384 176.600 0.141 0.000 0.968 62 E CA 0.997 57.447 56.400 0.082 0.000 0.939 62 E CB -0.173 29.603 29.700 0.127 0.000 0.921 62 E HN 0.531 nan 8.360 nan 0.000 0.477 63 G N 1.890 110.787 108.800 0.160 0.000 2.571 63 G HA2 0.606 4.565 3.960 -0.001 0.000 0.304 63 G HA3 0.606 4.565 3.960 -0.001 0.000 0.304 63 G C -1.780 173.222 174.900 0.170 0.000 1.314 63 G CA -0.620 44.560 45.100 0.133 0.000 0.975 63 G HN 0.340 nan 8.290 nan 0.000 0.485 64 L N 0.434 121.729 121.223 0.120 0.000 2.476 64 L HA 0.726 5.066 4.340 -0.001 0.000 0.269 64 L C -0.854 176.041 176.870 0.041 0.000 0.965 64 L CA -0.754 54.145 54.840 0.098 0.000 0.845 64 L CB 2.153 44.264 42.059 0.086 0.000 1.259 64 L HN 0.656 nan 8.230 nan 0.000 0.403 65 E N 5.192 125.415 120.200 0.038 0.000 2.224 65 E HA 0.607 4.957 4.350 -0.001 0.000 0.265 65 E C -1.557 175.056 176.600 0.021 0.000 0.878 65 E CA -0.731 55.680 56.400 0.018 0.000 0.759 65 E CB 1.412 31.126 29.700 0.025 0.000 1.164 65 E HN 0.558 nan 8.360 nan 0.000 0.414 66 I N 3.658 124.233 120.570 0.009 0.000 2.530 66 I HA 0.384 4.553 4.170 -0.001 0.000 0.297 66 I C -0.380 175.804 176.117 0.111 0.000 1.011 66 I CA -0.759 60.556 61.300 0.025 0.000 1.107 66 I CB 1.501 39.415 38.000 -0.143 0.000 1.285 66 I HN 0.567 nan 8.210 nan 0.000 0.436 67 K N 3.751 124.189 120.400 0.063 0.000 2.616 67 K HA 0.593 4.913 4.320 -0.001 0.000 0.241 67 K C -0.958 175.609 176.600 -0.055 0.000 0.961 67 K CA -0.058 56.269 56.287 0.067 0.000 0.942 67 K CB 1.506 34.039 32.500 0.055 0.000 1.153 67 K HN 0.859 nan 8.250 nan 0.000 0.452 68 T N 1.311 115.762 114.554 -0.171 0.000 2.648 68 T HA 0.231 4.580 4.350 -0.001 0.000 0.304 68 T C -1.337 173.212 174.700 -0.252 0.000 1.312 68 T CA -0.576 61.293 62.100 -0.384 0.000 1.023 68 T CB 0.918 69.220 68.868 -0.943 0.000 1.612 68 T HN 0.490 nan 8.240 nan 0.000 0.487 69 D N 0.552 120.766 120.400 -0.311 0.000 2.371 69 D HA 0.449 5.089 4.640 -0.001 0.000 0.242 69 D C 1.518 177.785 176.300 -0.056 0.000 1.218 69 D CA 0.300 54.214 54.000 -0.143 0.000 0.945 69 D CB 0.469 41.176 40.800 -0.156 0.000 1.137 69 D HN 0.654 nan 8.370 nan 0.000 0.464 70 R N 0.929 121.452 120.500 0.038 0.000 2.090 70 R HA -0.145 4.195 4.340 -0.001 0.000 0.228 70 R C 1.742 178.044 176.300 0.002 0.000 1.110 70 R CA 1.713 57.876 56.100 0.106 0.000 0.973 70 R CB -1.574 28.754 30.300 0.047 0.000 0.869 70 R HN 0.538 nan 8.270 nan 0.000 0.440 71 N N 0.856 119.502 118.700 -0.089 0.000 2.104 71 N HA -0.115 4.625 4.740 -0.001 0.000 0.190 71 N C 1.583 176.921 175.510 -0.286 0.000 1.024 71 N CA 1.897 54.849 53.050 -0.163 0.000 0.853 71 N CB -0.061 38.345 38.487 -0.135 0.000 1.008 71 N HN 0.400 nan 8.380 nan 0.000 0.424 72 I N -0.216 120.119 120.570 -0.391 0.000 2.252 72 I HA -0.175 3.994 4.170 -0.001 0.000 0.245 72 I C 1.538 177.446 176.117 -0.348 0.000 1.102 72 I CA 0.861 61.815 61.300 -0.577 0.000 1.385 72 I CB -1.311 36.083 38.000 -1.011 0.000 1.064 72 I HN 0.053 nan 8.210 nan 0.000 0.414 73 F N 1.525 121.380 119.950 -0.158 0.000 2.269 73 F HA -0.143 4.384 4.527 -0.001 0.000 0.301 73 F C 2.483 178.283 175.800 0.000 0.000 1.082 73 F CA 1.065 59.067 58.000 0.003 0.000 1.360 73 F CB -0.488 38.484 39.000 -0.047 0.000 1.041 73 F HN 0.221 nan 8.300 nan 0.000 0.512 74 E N -0.403 119.822 120.200 0.041 0.000 2.190 74 E HA -0.070 4.280 4.350 -0.001 0.000 0.191 74 E C 1.818 178.253 176.600 -0.275 0.000 0.978 74 E CA 0.617 56.972 56.400 -0.075 0.000 0.839 74 E CB -0.003 29.614 29.700 -0.138 0.000 0.787 74 E HN 0.364 nan 8.360 nan 0.000 0.473 75 K N -0.430 119.722 120.400 -0.413 0.000 2.352 75 K HA 0.096 4.415 4.320 -0.001 0.000 0.194 75 K C -0.024 176.444 176.600 -0.221 0.000 1.038 75 K CA 0.097 56.018 56.287 -0.609 0.000 1.023 75 K CB 0.484 32.557 32.500 -0.712 0.000 0.840 75 K HN -0.015 nan 8.250 nan 0.000 0.519 76 Y N 1.946 122.060 120.300 -0.309 0.000 2.403 76 Y HA 0.116 4.666 4.550 -0.001 0.000 0.323 76 Y C 0.150 175.762 175.900 -0.480 0.000 1.226 76 Y CA -0.970 56.895 58.100 -0.392 0.000 1.235 76 Y CB 1.171 39.324 38.460 -0.512 0.000 1.248 76 Y HN 0.011 nan 8.280 nan 0.000 0.489 77 E N 1.116 121.007 120.200 -0.516 0.000 2.288 77 E HA 0.527 4.877 4.350 -0.001 0.000 0.268 77 E C -1.929 174.284 176.600 -0.646 0.000 0.885 77 E CA -0.773 55.381 56.400 -0.409 0.000 0.767 77 E CB 1.605 31.220 29.700 -0.141 0.000 1.220 77 E HN 0.424 nan 8.360 nan 0.000 0.427 78 F N 1.525 121.544 119.950 0.115 0.000 2.564 78 F HA 0.384 4.910 4.527 -0.000 0.000 0.329 78 F C -0.357 175.468 175.800 0.042 0.000 1.458 78 F CA -0.880 57.174 58.000 0.089 0.000 1.117 78 F CB 0.463 39.529 39.000 0.110 0.000 1.383 78 F HN 0.266 nan 8.300 nan 0.000 0.571 79 N N 0.542 119.309 118.700 0.112 0.000 2.466 79 N HA 0.538 5.277 4.740 -0.001 0.000 0.294 79 N C -0.774 174.754 175.510 0.031 0.000 1.129 79 N CA -0.510 52.583 53.050 0.072 0.000 0.931 79 N CB 2.784 41.297 38.487 0.043 0.000 1.193 79 N HN -0.010 nan 8.380 nan 0.000 0.500 80 V N 0.722 120.652 119.914 0.026 0.000 2.334 80 V HA 0.529 4.648 4.120 -0.001 0.000 0.281 80 V C 0.278 176.374 176.094 0.004 0.000 1.016 80 V CA -0.528 61.780 62.300 0.014 0.000 0.832 80 V CB 0.595 32.446 31.823 0.047 0.000 0.999 80 V HN 0.787 nan 8.190 nan 0.000 0.439 81 E N 3.167 123.366 120.200 -0.001 0.000 2.199 81 E HA 0.539 4.888 4.350 -0.001 0.000 0.265 81 E C 0.263 176.850 176.600 -0.021 0.000 0.882 81 E CA -0.897 55.492 56.400 -0.019 0.000 0.759 81 E CB 1.045 30.740 29.700 -0.008 0.000 1.148 81 E HN 0.717 nan 8.360 nan 0.000 0.412 82 N N 2.946 121.600 118.700 -0.077 0.000 2.727 82 N HA -0.215 4.525 4.740 -0.001 0.000 0.249 82 N C -0.082 175.456 175.510 0.046 0.000 1.048 82 N CA 1.404 54.420 53.050 -0.057 0.000 0.714 82 N CB -1.725 36.782 38.487 0.033 0.000 0.959 82 N HN 0.925 nan 8.380 nan 0.000 0.544 83 H N -3.550 115.568 119.070 0.079 0.000 3.080 83 H HA -0.176 4.380 4.556 -0.001 0.000 0.254 83 H C -0.307 175.109 175.328 0.146 0.000 1.179 83 H CA 1.408 57.527 56.048 0.119 0.000 1.144 83 H CB -1.460 28.354 29.762 0.086 0.000 1.261 83 H HN 0.510 nan 8.280 nan 0.000 0.333 84 K N 0.967 121.463 120.400 0.160 0.000 2.394 84 K HA 0.363 4.683 4.320 -0.001 0.000 0.260 84 K C -0.099 176.526 176.600 0.040 0.000 0.967 84 K CA -0.957 55.398 56.287 0.113 0.000 0.855 84 K CB 2.130 34.667 32.500 0.063 0.000 1.101 84 K HN -0.100 nan 8.250 nan 0.000 0.433 85 L N 4.168 125.371 121.223 -0.033 0.000 2.342 85 L HA 0.152 4.491 4.340 -0.001 0.000 0.285 85 L C -0.823 176.002 176.870 -0.074 0.000 1.095 85 L CA 0.267 54.994 54.840 -0.190 0.000 0.843 85 L CB -0.135 41.523 42.059 -0.669 0.000 1.201 85 L HN 0.397 nan 8.230 nan 0.000 0.445 86 K N 7.028 127.412 120.400 -0.026 0.000 2.316 86 K HA 0.450 4.770 4.320 -0.001 0.000 0.267 86 K C -0.826 175.781 176.600 0.010 0.000 1.025 86 K CA -0.259 56.025 56.287 -0.005 0.000 0.896 86 K CB 1.208 33.701 32.500 -0.012 0.000 1.124 86 K HN 0.569 nan 8.250 nan 0.000 0.451 87 I N 5.699 126.297 120.570 0.047 0.000 2.307 87 I HA 0.268 4.438 4.170 -0.001 0.000 0.287 87 I C 0.072 176.257 176.117 0.113 0.000 1.054 87 I CA -0.445 60.911 61.300 0.094 0.000 1.218 87 I CB 0.230 38.362 38.000 0.220 0.000 1.398 87 I HN 0.588 nan 8.210 nan 0.000 0.475 88 R N 5.434 125.923 120.500 -0.019 0.000 2.734 88 R HA 0.638 4.978 4.340 -0.001 0.000 0.271 88 R C -3.304 172.607 176.300 -0.648 0.000 1.021 88 R CA -2.022 53.974 56.100 -0.174 0.000 0.893 88 R CB 1.176 31.410 30.300 -0.110 0.000 1.244 88 R HN -0.023 nan 8.270 nan 0.000 0.464 89 P HA 0.046 nan 4.420 nan 0.000 0.268 89 P C -0.738 176.385 177.300 -0.295 0.000 1.205 89 P CA -0.086 62.541 63.100 -0.789 0.000 0.771 89 P CB 0.492 31.968 31.700 -0.374 0.000 0.858 90 K N 1.613 121.930 120.400 -0.139 0.000 2.397 90 K HA 0.032 4.352 4.320 -0.001 0.000 0.265 90 K C 1.870 178.479 176.600 0.015 0.000 0.982 90 K CA 0.329 56.620 56.287 0.007 0.000 0.931 90 K CB 0.148 32.758 32.500 0.184 0.000 0.943 90 K HN 0.318 nan 8.250 nan 0.000 0.501 91 K N 2.401 122.789 120.400 -0.019 0.000 2.063 91 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 91 K C 1.575 178.130 176.600 -0.075 0.000 1.048 91 K CA 2.090 58.352 56.287 -0.042 0.000 0.928 91 K CB -0.725 31.747 32.500 -0.046 0.000 0.713 91 K HN 0.832 nan 8.250 nan 0.000 0.442 92 E N -1.001 119.108 120.200 -0.151 0.000 2.512 92 E HA -0.009 4.340 4.350 -0.001 0.000 0.195 92 E C -0.242 176.011 176.600 -0.579 0.000 1.083 92 E CA 0.242 56.432 56.400 -0.350 0.000 0.873 92 E CB -0.178 29.253 29.700 -0.448 0.000 0.897 92 E HN 0.574 nan 8.360 nan 0.000 0.514 93 F N 0.285 120.231 119.950 -0.006 0.000 2.814 93 F HA 0.368 4.894 4.527 -0.001 0.000 0.326 93 F C 1.653 177.478 175.800 0.042 0.000 1.159 93 F CA -0.716 57.303 58.000 0.031 0.000 1.234 93 F CB 0.548 39.571 39.000 0.038 0.000 1.016 93 F HN -0.147 nan 8.300 nan 0.000 0.510 94 R N 0.720 121.281 120.500 0.102 0.000 2.075 94 R HA -0.063 4.277 4.340 -0.001 0.000 0.226 94 R C 2.469 178.797 176.300 0.045 0.000 1.114 94 R CA 1.331 57.466 56.100 0.057 0.000 0.972 94 R CB -0.339 29.964 30.300 0.005 0.000 0.869 94 R HN 0.366 nan 8.270 nan 0.000 0.437 95 K N 0.314 120.736 120.400 0.036 0.000 1.985 95 K HA -0.162 4.158 4.320 -0.001 0.000 0.210 95 K C 1.634 178.257 176.600 0.040 0.000 1.047 95 K CA 2.002 58.303 56.287 0.022 0.000 0.932 95 K CB -2.020 30.487 32.500 0.010 0.000 0.716 95 K HN 0.698 nan 8.250 nan 0.000 0.439 96 H N 0.648 119.784 119.070 0.110 0.000 3.563 96 H HA 0.526 5.082 4.556 -0.001 0.000 0.219 96 H C 1.312 176.691 175.328 0.084 0.000 1.771 96 H CA 0.428 56.558 56.048 0.137 0.000 1.458 96 H CB -1.424 28.499 29.762 0.268 0.000 1.796 96 H HN 0.768 nan 8.280 nan 0.000 0.652 97 T N 0.170 114.659 114.554 -0.109 0.000 3.287 97 T HA 0.184 4.534 4.350 -0.001 0.000 0.253 97 T C 0.721 175.021 174.700 -0.667 0.000 0.975 97 T CA -0.108 61.743 62.100 -0.414 0.000 0.912 97 T CB -0.418 68.322 68.868 -0.214 0.000 1.071 97 T HN 0.508 nan 8.240 nan 0.000 0.578 98 N N 1.818 120.206 118.700 -0.520 0.000 2.976 98 N HA 0.435 5.175 4.740 -0.001 0.000 0.255 98 N C -1.321 174.063 175.510 -0.210 0.000 1.312 98 N CA -1.174 51.674 53.050 -0.336 0.000 0.897 98 N CB -0.364 38.050 38.487 -0.120 0.000 1.184 98 N HN 0.426 nan 8.380 nan 0.000 0.497 99 F N -1.193 118.793 119.950 0.059 0.000 2.562 99 F HA 0.663 5.190 4.527 -0.001 0.000 0.319 99 F C 0.353 176.185 175.800 0.053 0.000 1.154 99 F CA -1.317 56.712 58.000 0.048 0.000 0.931 99 F CB 0.772 39.799 39.000 0.045 0.000 1.198 99 F HN 0.035 nan 8.300 nan 0.000 0.444 100 R N 2.932 123.565 120.500 0.222 0.000 2.790 100 R HA 0.553 4.892 4.340 -0.001 0.000 0.274 100 R C -2.957 173.417 176.300 0.123 0.000 1.334 100 R CA -1.738 54.458 56.100 0.160 0.000 1.543 100 R CB -1.019 29.336 30.300 0.091 0.000 1.154 100 R HN 0.598 nan 8.270 nan 0.000 0.601 101 P HA 0.179 nan 4.420 nan 0.000 0.268 101 P C 1.055 178.375 177.300 0.033 0.000 1.204 101 P CA 0.646 63.763 63.100 0.028 0.000 0.768 101 P CB 1.156 32.820 31.700 -0.061 0.000 0.842 102 T N 0.642 115.201 114.554 0.009 0.000 2.822 102 T HA -0.170 4.180 4.350 -0.001 0.000 0.270 102 T C 0.706 175.419 174.700 0.020 0.000 1.064 102 T CA 1.529 63.638 62.100 0.015 0.000 1.131 102 T CB -0.138 68.733 68.868 0.005 0.000 0.858 102 T HN 0.653 nan 8.240 nan 0.000 0.483 103 E N -1.842 118.365 120.200 0.012 0.000 2.380 103 E HA 0.549 4.898 4.350 -0.001 0.000 0.281 103 E C -2.016 174.619 176.600 0.058 0.000 0.999 103 E CA -0.815 55.608 56.400 0.037 0.000 0.800 103 E CB 1.378 31.089 29.700 0.019 0.000 1.228 103 E HN 0.072 nan 8.360 nan 0.000 0.436 107 T N 4.371 118.978 114.554 0.088 0.000 2.791 107 T HA 0.846 5.196 4.350 -0.001 0.000 0.288 107 T C 0.029 174.795 174.700 0.110 0.000 0.999 107 T CA 0.156 62.309 62.100 0.088 0.000 0.952 107 T CB 1.596 70.497 68.868 0.055 0.000 0.938 107 T HN 1.130 nan 8.240 nan 0.000 0.444 108 A N 3.839 126.755 122.820 0.159 0.000 2.437 108 A HA 0.982 5.301 4.320 -0.001 0.000 0.292 108 A C -0.972 176.688 177.584 0.127 0.000 1.173 108 A CA -0.968 51.205 52.037 0.227 0.000 0.785 108 A CB 1.431 20.658 19.000 0.377 0.000 1.351 108 A HN 0.834 nan 8.150 nan 0.000 0.431 109 N N -0.556 118.243 118.700 0.166 0.000 2.555 109 N HA 0.523 5.263 4.740 -0.001 0.000 0.265 109 N C -1.257 174.272 175.510 0.031 0.000 1.135 109 N CA 0.166 53.150 53.050 -0.110 0.000 0.925 109 N CB 1.598 40.004 38.487 -0.135 0.000 1.662 109 N HN 1.131 nan 8.380 nan 0.000 0.489 110 S N 0.092 115.758 115.700 -0.058 0.000 2.651 110 S HA 0.498 4.968 4.470 -0.001 0.000 0.279 110 S C 0.533 175.093 174.600 -0.066 0.000 1.148 110 S CA -0.852 57.256 58.200 -0.153 0.000 0.837 110 S CB 3.102 66.025 63.200 -0.462 0.000 1.138 110 S HN 0.683 nan 8.310 nan 0.000 0.478 111 R N 0.324 120.774 120.500 -0.085 0.000 2.090 111 R HA 0.186 4.526 4.340 -0.001 0.000 0.228 111 R C -0.299 176.006 176.300 0.009 0.000 1.110 111 R CA 1.017 57.097 56.100 -0.033 0.000 0.973 111 R CB -0.065 30.215 30.300 -0.033 0.000 0.869 111 R HN 0.681 nan 8.270 nan 0.000 0.440 112 N N -0.651 118.057 118.700 0.013 0.000 2.416 112 N HA 0.313 5.053 4.740 -0.001 0.000 0.276 112 N C -2.015 173.555 175.510 0.101 0.000 1.261 112 N CA -0.590 52.499 53.050 0.065 0.000 0.790 112 N CB 2.243 40.751 38.487 0.034 0.000 1.554 112 N HN -0.068 nan 8.380 nan 0.000 0.481 113 L N 1.477 122.803 121.223 0.171 0.000 2.580 113 L HA 0.376 4.716 4.340 -0.001 0.000 0.266 113 L C 0.172 177.221 176.870 0.299 0.000 0.955 113 L CA -0.266 54.691 54.840 0.195 0.000 0.886 113 L CB 1.315 43.482 42.059 0.181 0.000 1.263 113 L HN 0.738 nan 8.230 nan 0.000 0.406 114 K N 2.582 123.013 120.400 0.052 0.000 2.450 114 K HA 0.374 4.694 4.320 -0.001 0.000 0.206 114 K C 0.048 176.240 176.600 -0.680 0.000 1.148 114 K CA -0.370 55.845 56.287 -0.119 0.000 1.014 114 K CB 0.933 33.407 32.500 -0.043 0.000 0.966 114 K HN 0.315 nan 8.250 nan 0.000 0.566 115 K N 1.129 121.169 120.400 -0.601 0.000 2.513 115 K HA 0.360 4.680 4.320 -0.001 0.000 0.251 115 K C -2.219 174.151 176.600 -0.383 0.000 0.939 115 K CA -0.938 55.003 56.287 -0.578 0.000 0.793 115 K CB 1.871 34.211 32.500 -0.267 0.000 1.241 115 K HN 0.077 nan 8.250 nan 0.000 0.431 116 L N 2.967 123.996 121.223 -0.322 0.000 2.438 116 L HA 0.729 5.069 4.340 -0.001 0.000 0.270 116 L C -1.870 174.988 176.870 -0.020 0.000 0.972 116 L CA -0.129 54.683 54.840 -0.046 0.000 0.831 116 L CB 1.913 44.095 42.059 0.205 0.000 1.273 116 L HN 0.705 nan 8.230 nan 0.000 0.405 117 A N 4.245 127.064 122.820 -0.002 0.000 2.353 117 A HA 0.965 5.285 4.320 -0.001 0.000 0.299 117 A C -1.024 176.570 177.584 0.017 0.000 1.089 117 A CA 0.058 52.094 52.037 -0.002 0.000 0.736 117 A CB 1.307 20.295 19.000 -0.020 0.000 1.195 117 A HN 1.176 nan 8.150 nan 0.000 0.447 118 A N 1.550 124.383 122.820 0.021 0.000 2.355 118 A HA 0.920 5.239 4.320 -0.001 0.000 0.317 118 A C -0.176 177.417 177.584 0.015 0.000 1.094 118 A CA 0.017 52.067 52.037 0.022 0.000 0.764 118 A CB 1.363 20.380 19.000 0.028 0.000 1.230 118 A HN 2.353 nan 8.150 nan 0.000 0.448 119 A N 1.562 124.393 122.820 0.019 0.000 2.381 119 A HA 0.890 5.210 4.320 -0.001 0.000 0.299 119 A C 0.527 178.127 177.584 0.027 0.000 1.049 119 A CA 0.331 52.378 52.037 0.017 0.000 0.715 119 A CB 0.673 19.682 19.000 0.015 0.000 1.222 119 A HN 2.896 nan 8.150 nan 0.000 0.428 120 G N 0.850 109.663 108.800 0.021 0.000 2.542 120 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.235 120 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.235 120 G C 0.198 175.115 174.900 0.029 0.000 1.286 120 G CA -0.149 44.969 45.100 0.029 0.000 0.904 120 G HN 1.644 nan 8.290 nan 0.000 0.577 121 S N 1.712 117.437 115.700 0.042 0.000 2.498 121 S HA 0.551 5.021 4.470 -0.001 0.000 0.314 121 S C 0.510 175.130 174.600 0.034 0.000 1.141 121 S CA 0.809 59.035 58.200 0.042 0.000 1.087 121 S CB -0.210 63.025 63.200 0.057 0.000 1.178 121 S HN 1.542 nan 8.310 nan 0.000 0.533 122 T N 0.484 115.054 114.554 0.027 0.000 2.956 122 T HA 0.482 4.832 4.350 -0.001 0.000 0.312 122 T C -1.202 173.534 174.700 0.060 0.000 1.151 122 T CA -0.833 61.280 62.100 0.021 0.000 1.024 122 T CB 1.384 70.252 68.868 0.001 0.000 1.140 122 T HN 0.556 nan 8.240 nan 0.000 0.473 123 H N 0.951 120.011 119.070 -0.016 0.000 2.727 123 H HA 0.659 5.215 4.556 -0.001 0.000 0.330 123 H C -1.483 173.860 175.328 0.026 0.000 0.986 123 H CA -0.783 55.270 56.048 0.008 0.000 1.251 123 H CB 1.262 31.034 29.762 0.016 0.000 1.493 123 H HN 0.617 nan 8.280 nan 0.000 0.515 124 V N 5.756 125.784 119.914 0.190 0.000 2.357 124 V HA 0.252 4.372 4.120 -0.001 0.000 0.284 124 V C -0.411 175.837 176.094 0.257 0.000 1.018 124 V CA -0.928 61.496 62.300 0.207 0.000 0.841 124 V CB 1.257 33.162 31.823 0.138 0.000 0.991 124 V HN 0.812 nan 8.190 nan 0.000 0.437 125 N N 5.131 124.028 118.700 0.327 0.000 2.446 125 N HA 0.439 5.178 4.740 -0.001 0.000 0.265 125 N C -0.834 174.912 175.510 0.393 0.000 0.975 125 N CA -0.546 52.740 53.050 0.392 0.000 0.928 125 N CB 2.253 41.019 38.487 0.465 0.000 1.160 125 N HN 0.410 nan 8.380 nan 0.000 0.495 126 I N 2.796 123.602 120.570 0.394 0.000 2.269 126 I HA 0.129 4.298 4.170 -0.001 0.000 0.293 126 I C 0.943 177.283 176.117 0.371 0.000 1.106 126 I CA -0.264 61.278 61.300 0.403 0.000 1.248 126 I CB -0.134 38.084 38.000 0.364 0.000 1.444 126 I HN 0.238 nan 8.210 nan 0.000 0.497 127 N N 3.170 122.042 118.700 0.286 0.000 2.398 127 N HA -0.024 4.716 4.740 -0.001 0.000 0.188 127 N C 0.664 176.236 175.510 0.105 0.000 1.122 127 N CA 0.128 53.291 53.050 0.189 0.000 0.866 127 N CB 0.522 39.061 38.487 0.086 0.000 0.970 127 N HN 0.620 nan 8.380 nan 0.000 0.462 128 S N -0.355 115.397 115.700 0.086 0.000 2.677 128 S HA 0.670 5.140 4.470 -0.001 0.000 0.304 128 S C -3.013 171.600 174.600 0.022 0.000 1.108 128 S CA -1.577 56.639 58.200 0.027 0.000 0.944 128 S CB 2.179 65.361 63.200 -0.029 0.000 1.127 128 S HN -0.241 nan 8.310 nan 0.000 0.511 129 P HA 0.351 nan 4.420 nan 0.000 0.268 129 P C -1.115 176.142 177.300 -0.070 0.000 1.204 129 P CA -0.236 62.841 63.100 -0.039 0.000 0.768 129 P CB 0.314 31.988 31.700 -0.043 0.000 0.842 130 L N 3.342 124.473 121.223 -0.153 0.000 2.334 130 L HA 0.651 4.991 4.340 -0.001 0.000 0.273 130 L C -0.781 175.906 176.870 -0.305 0.000 1.013 130 L CA -0.218 54.501 54.840 -0.201 0.000 0.816 130 L CB 1.585 43.427 42.059 -0.361 0.000 1.278 130 L HN 0.261 nan 8.230 nan 0.000 0.431 131 Q N 3.392 123.078 119.800 -0.191 0.000 2.352 131 Q HA 0.779 5.118 4.340 -0.001 0.000 0.270 131 Q C -2.261 173.745 176.000 0.010 0.000 1.006 131 Q CA -0.443 55.236 55.803 -0.207 0.000 0.880 131 Q CB 2.242 30.897 28.738 -0.138 0.000 1.392 131 Q HN 0.974 nan 8.270 nan 0.000 0.401 132 A N 1.529 124.413 122.820 0.106 0.000 2.590 132 A HA 0.341 4.661 4.320 -0.001 0.000 0.296 132 A C 0.022 177.783 177.584 0.295 0.000 1.050 132 A CA 0.222 52.417 52.037 0.262 0.000 0.697 132 A CB 1.141 20.400 19.000 0.431 0.000 1.277 132 A HN 0.570 nan 8.150 nan 0.000 0.411 133 E N 0.591 120.902 120.200 0.186 0.000 2.077 133 E HA -0.057 4.292 4.350 -0.001 0.000 0.193 133 E C 0.390 177.100 176.600 0.182 0.000 0.989 133 E CA 2.145 58.636 56.400 0.151 0.000 0.800 133 E CB -0.034 29.718 29.700 0.087 0.000 0.746 133 E HN 0.688 nan 8.360 nan 0.000 0.452 134 E N -1.693 118.612 120.200 0.174 0.000 2.275 134 E HA 0.494 4.844 4.350 -0.001 0.000 0.270 134 E C -1.607 175.063 176.600 0.117 0.000 0.882 134 E CA -0.568 55.902 56.400 0.117 0.000 0.758 134 E CB 1.922 31.645 29.700 0.037 0.000 1.195 134 E HN 0.239 nan 8.360 nan 0.000 0.419 135 F N 1.641 121.496 119.950 -0.158 0.000 2.556 135 F HA 0.354 4.881 4.527 -0.001 0.000 0.314 135 F C -0.905 174.749 175.800 -0.243 0.000 1.106 135 F CA -0.465 57.381 58.000 -0.258 0.000 0.911 135 F CB 1.678 40.284 39.000 -0.657 0.000 1.190 135 F HN 0.310 nan 8.300 nan 0.000 0.448 136 E N 4.457 124.250 120.200 -0.678 0.000 2.220 136 E HA 0.587 4.937 4.350 -0.001 0.000 0.256 136 E C -1.243 175.138 176.600 -0.364 0.000 0.881 136 E CA -0.886 55.293 56.400 -0.368 0.000 0.766 136 E CB 1.704 31.234 29.700 -0.283 0.000 1.187 136 E HN 0.623 nan 8.360 nan 0.000 0.419 137 A N 2.613 125.417 122.820 -0.027 0.000 2.292 137 A HA 0.761 5.080 4.320 -0.001 0.000 0.319 137 A C 0.102 177.677 177.584 -0.016 0.000 1.206 137 A CA -0.435 51.671 52.037 0.115 0.000 0.835 137 A CB 1.141 20.320 19.000 0.297 0.000 1.164 137 A HN 0.588 nan 8.150 nan 0.000 0.505 138 G N 0.808 109.605 108.800 -0.004 0.000 2.666 138 G HA2 0.563 4.522 3.960 -0.001 0.000 0.303 138 G HA3 0.563 4.522 3.960 -0.001 0.000 0.303 138 G C -1.694 173.205 174.900 -0.001 0.000 1.412 138 G CA -0.308 44.776 45.100 -0.026 0.000 0.979 138 G HN 0.777 nan 8.290 nan 0.000 0.507 139 L N 2.224 123.442 121.223 -0.008 0.000 2.406 139 L HA 0.845 5.185 4.340 -0.001 0.000 0.272 139 L C -0.219 176.646 176.870 -0.008 0.000 0.980 139 L CA -0.805 54.036 54.840 0.001 0.000 0.831 139 L CB 1.846 43.910 42.059 0.009 0.000 1.253 139 L HN 0.749 nan 8.230 nan 0.000 0.406 140 A N 3.638 126.455 122.820 -0.005 0.000 2.311 140 A HA 0.917 5.237 4.320 -0.001 0.000 0.306 140 A C 0.273 177.856 177.584 -0.003 0.000 1.189 140 A CA 0.300 52.334 52.037 -0.006 0.000 0.791 140 A CB 0.587 19.583 19.000 -0.007 0.000 1.172 140 A HN 1.618 nan 8.150 nan 0.000 0.481 141 G N 0.803 109.600 108.800 -0.005 0.000 2.378 141 G HA2 0.046 4.006 3.960 -0.001 0.000 0.198 141 G HA3 0.046 4.006 3.960 -0.001 0.000 0.198 141 G C 0.268 175.165 174.900 -0.006 0.000 1.223 141 G CA -0.032 45.066 45.100 -0.003 0.000 1.088 141 G HN 1.304 nan 8.290 nan 0.000 0.530 142 S N 1.118 116.815 115.700 -0.004 0.000 2.588 142 S HA 0.548 5.017 4.470 -0.001 0.000 0.245 142 S C 1.022 175.613 174.600 -0.014 0.000 1.021 142 S CA 0.643 58.839 58.200 -0.007 0.000 1.006 142 S CB 0.429 63.628 63.200 -0.002 0.000 0.830 142 S HN 1.279 nan 8.310 nan 0.000 0.468 143 G N 1.364 110.154 108.800 -0.017 0.000 2.553 143 G HA2 0.658 4.618 3.960 -0.001 0.000 0.278 143 G HA3 0.658 4.618 3.960 -0.001 0.000 0.278 143 G C -0.391 174.457 174.900 -0.087 0.000 1.349 143 G CA -0.438 44.642 45.100 -0.035 0.000 1.037 143 G HN 0.389 nan 8.290 nan 0.000 0.508 144 I N -0.551 119.918 120.570 -0.168 0.000 2.686 144 I HA 0.408 4.578 4.170 -0.001 0.000 0.295 144 I C -0.903 175.045 176.117 -0.281 0.000 1.114 144 I CA -0.539 60.588 61.300 -0.289 0.000 1.038 144 I CB 2.531 40.195 38.000 -0.561 0.000 1.238 144 I HN 0.183 nan 8.210 nan 0.000 0.420 145 I N 4.842 125.261 120.570 -0.252 0.000 2.500 145 I HA 0.336 4.506 4.170 -0.001 0.000 0.286 145 I C -1.003 174.787 176.117 -0.546 0.000 1.063 145 I CA -0.471 60.681 61.300 -0.248 0.000 1.062 145 I CB 1.918 39.875 38.000 -0.071 0.000 1.223 145 I HN 0.511 nan 8.210 nan 0.000 0.435 146 Q N 5.671 125.178 119.800 -0.488 0.000 2.353 146 Q HA 0.537 4.877 4.340 -0.001 0.000 0.268 146 Q C -1.497 174.216 176.000 -0.477 0.000 1.045 146 Q CA -0.847 54.546 55.803 -0.683 0.000 0.811 146 Q CB 2.847 31.189 28.738 -0.660 0.000 1.305 146 Q HN 0.372 nan 8.270 nan 0.000 0.447 147 F N 2.529 122.179 119.950 -0.500 0.000 2.303 147 F HA 0.243 4.770 4.527 -0.000 0.000 0.368 147 F C 1.182 176.863 175.800 -0.199 0.000 1.105 147 F CA -0.746 57.102 58.000 -0.254 0.000 1.153 147 F CB 0.269 39.185 39.000 -0.140 0.000 1.362 147 F HN 0.619 nan 8.300 nan 0.000 0.511 148 H N -0.228 118.952 119.070 0.183 0.000 2.521 148 H HA -0.021 4.535 4.556 -0.001 0.000 0.286 148 H C 0.459 175.857 175.328 0.117 0.000 1.034 148 H CA 0.913 57.038 56.048 0.129 0.000 1.278 148 H CB 0.443 30.269 29.762 0.106 0.000 1.386 148 H HN 0.416 nan 8.280 nan 0.000 0.567 149 D N -0.551 119.974 120.400 0.209 0.000 2.714 149 D HA 0.133 4.773 4.640 -0.001 0.000 0.278 149 D C -0.285 176.080 176.300 0.109 0.000 1.102 149 D CA -0.537 53.546 54.000 0.138 0.000 1.108 149 D CB 1.391 42.249 40.800 0.097 0.000 1.444 149 D HN -0.174 nan 8.370 nan 0.000 0.568 150 T N 0.410 115.019 114.554 0.091 0.000 2.939 150 T HA 0.449 4.799 4.350 -0.001 0.000 0.312 150 T C -0.230 174.454 174.700 -0.026 0.000 1.064 150 T CA 0.288 62.450 62.100 0.104 0.000 1.136 150 T CB 0.255 69.166 68.868 0.072 0.000 1.035 150 T HN 0.401 nan 8.240 nan 0.000 0.538 151 A N 2.907 125.702 122.820 -0.042 0.000 2.457 151 A HA 0.601 4.921 4.320 -0.001 0.000 0.283 151 A C -0.142 177.085 177.584 -0.595 0.000 1.166 151 A CA -0.739 51.064 52.037 -0.389 0.000 0.740 151 A CB 1.222 20.100 19.000 -0.203 0.000 1.181 151 A HN 0.640 nan 8.150 nan 0.000 0.446 152 S N 1.716 116.888 115.700 -0.881 0.000 2.449 152 S HA 0.881 5.350 4.470 -0.001 0.000 0.310 152 S C -0.889 173.179 174.600 -0.888 0.000 1.096 152 S CA -0.205 57.633 58.200 -0.604 0.000 1.095 152 S CB 0.393 63.436 63.200 -0.261 0.000 1.007 152 S HN 0.509 nan 8.310 nan 0.000 0.474 153 F N -0.472 119.518 119.950 0.067 0.000 2.664 153 F HA 0.483 5.010 4.527 -0.000 0.000 0.317 153 F C 1.297 177.135 175.800 0.064 0.000 1.108 153 F CA -1.076 56.962 58.000 0.064 0.000 0.957 153 F CB 0.993 40.043 39.000 0.084 0.000 1.365 153 F HN 0.374 nan 8.300 nan 0.000 0.475 154 T N -0.906 113.807 114.554 0.265 0.000 2.953 154 T HA 0.110 4.459 4.350 -0.001 0.000 0.247 154 T C 0.039 174.824 174.700 0.141 0.000 1.029 154 T CA 0.749 62.943 62.100 0.157 0.000 1.144 154 T CB -0.099 68.832 68.868 0.105 0.000 0.870 154 T HN 0.287 nan 8.240 nan 0.000 0.446 155 N N 1.576 120.358 118.700 0.136 0.000 2.448 155 N HA 0.504 5.244 4.740 -0.001 0.000 0.279 155 N C -1.726 173.795 175.510 0.018 0.000 1.025 155 N CA -0.529 52.558 53.050 0.061 0.000 0.898 155 N CB 2.009 40.510 38.487 0.023 0.000 1.303 155 N HN 0.105 nan 8.380 nan 0.000 0.495 156 L N 0.972 122.177 121.223 -0.030 0.000 2.313 156 L HA 0.589 4.929 4.340 -0.001 0.000 0.283 156 L C -0.341 176.444 176.870 -0.141 0.000 1.013 156 L CA -0.509 54.241 54.840 -0.150 0.000 0.816 156 L CB 1.260 43.228 42.059 -0.151 0.000 1.236 156 L HN 0.252 nan 8.230 nan 0.000 0.419 157 K N 6.534 126.850 120.400 -0.140 0.000 2.376 157 K HA 0.715 5.034 4.320 -0.001 0.000 0.257 157 K C -1.162 175.336 176.600 -0.170 0.000 0.939 157 K CA -0.265 55.931 56.287 -0.152 0.000 0.809 157 K CB 1.039 33.462 32.500 -0.129 0.000 1.121 157 K HN 0.679 nan 8.250 nan 0.000 0.425 158 I N 3.812 124.248 120.570 -0.224 0.000 2.410 158 I HA 0.383 4.553 4.170 -0.001 0.000 0.286 158 I C -0.176 175.832 176.117 -0.183 0.000 1.009 158 I CA -0.599 60.535 61.300 -0.278 0.000 1.111 158 I CB 2.001 39.706 38.000 -0.492 0.000 1.262 158 I HN 0.660 nan 8.210 nan 0.000 0.443 159 E N 7.503 127.622 120.200 -0.134 0.000 2.155 159 E HA 0.602 4.952 4.350 -0.001 0.000 0.264 159 E C -0.999 175.561 176.600 -0.066 0.000 0.886 159 E CA -0.497 55.851 56.400 -0.087 0.000 0.752 159 E CB 2.570 32.226 29.700 -0.072 0.000 1.133 159 E HN 0.461 nan 8.360 nan 0.000 0.414 160 I N 2.192 122.732 120.570 -0.050 0.000 2.447 160 I HA 0.487 4.656 4.170 -0.001 0.000 0.287 160 I C -0.622 175.480 176.117 -0.024 0.000 1.023 160 I CA -0.866 60.415 61.300 -0.032 0.000 1.083 160 I CB 1.850 39.835 38.000 -0.026 0.000 1.245 160 I HN 0.482 nan 8.210 nan 0.000 0.434 161 A N 5.063 127.872 122.820 -0.020 0.000 2.323 161 A HA 0.914 5.234 4.320 -0.001 0.000 0.305 161 A C 0.189 177.765 177.584 -0.013 0.000 1.275 161 A CA 0.111 52.138 52.037 -0.017 0.000 0.804 161 A CB 0.848 19.838 19.000 -0.017 0.000 1.152 161 A HN 1.078 nan 8.150 nan 0.000 0.487 162 G N 0.538 109.330 108.800 -0.013 0.000 2.255 162 G HA2 0.126 4.086 3.960 -0.001 0.000 0.216 162 G HA3 0.126 4.086 3.960 -0.001 0.000 0.216 162 G C 0.297 175.190 174.900 -0.012 0.000 1.307 162 G CA 0.036 45.129 45.100 -0.011 0.000 1.162 162 G HN 1.058 nan 8.290 nan 0.000 0.494 163 S N 0.813 116.506 115.700 -0.011 0.000 2.593 163 S HA 0.507 4.977 4.470 -0.001 0.000 0.236 163 S C 1.122 175.713 174.600 -0.015 0.000 0.991 163 S CA 0.669 58.861 58.200 -0.013 0.000 0.963 163 S CB 0.475 63.669 63.200 -0.010 0.000 0.865 163 S HN 1.278 nan 8.310 nan 0.000 0.488 164 G N 1.322 110.112 108.800 -0.016 0.000 2.683 164 G HA2 0.354 4.314 3.960 -0.001 0.000 0.260 164 G HA3 0.354 4.314 3.960 -0.001 0.000 0.260 164 G C -0.709 174.178 174.900 -0.023 0.000 1.238 164 G CA -0.104 44.982 45.100 -0.022 0.000 0.934 164 G HN 0.224 nan 8.290 nan 0.000 0.534 165 D N -1.258 119.120 120.400 -0.037 0.000 2.671 165 D HA 0.433 5.072 4.640 -0.001 0.000 0.232 165 D C -1.587 174.703 176.300 -0.018 0.000 1.114 165 D CA -0.144 53.834 54.000 -0.036 0.000 0.858 165 D CB 2.626 43.381 40.800 -0.076 0.000 1.544 165 D HN 0.193 nan 8.370 nan 0.000 0.471 166 F N 1.621 121.468 119.950 -0.172 0.000 2.536 166 F HA 0.415 4.942 4.527 -0.001 0.000 0.322 166 F C -1.665 173.976 175.800 -0.266 0.000 1.144 166 F CA -0.483 57.373 58.000 -0.240 0.000 0.924 166 F CB 1.270 40.138 39.000 -0.220 0.000 1.181 166 F HN 0.028 nan 8.300 nan 0.000 0.438 167 V N 4.809 124.161 119.914 -0.936 0.000 2.448 167 V HA 0.822 4.942 4.120 -0.001 0.000 0.295 167 V C -0.053 175.445 176.094 -0.994 0.000 1.025 167 V CA -0.518 61.328 62.300 -0.756 0.000 0.859 167 V CB 1.550 33.081 31.823 -0.487 0.000 0.988 167 V HN 1.011 nan 8.190 nan 0.000 0.431 168 G N 2.118 110.510 108.800 -0.679 0.000 3.025 168 G HA2 0.291 4.250 3.960 -0.001 0.000 0.305 168 G HA3 0.291 4.250 3.960 -0.001 0.000 0.305 168 G C 0.053 174.838 174.900 -0.192 0.000 1.568 168 G CA -0.382 44.509 45.100 -0.347 0.000 0.916 168 G HN 0.746 nan 8.290 nan 0.000 0.502 169 H N 1.008 120.064 119.070 -0.024 0.000 2.524 169 H HA 0.066 4.621 4.556 -0.001 0.000 0.282 169 H C 0.457 175.775 175.328 -0.018 0.000 1.016 169 H CA 0.783 56.829 56.048 -0.004 0.000 1.270 169 H CB 0.782 30.550 29.762 0.010 0.000 1.394 169 H HN 0.349 nan 8.280 nan 0.000 0.568 170 K N 1.247 121.695 120.400 0.079 0.000 2.842 170 K HA 0.341 4.661 4.320 -0.001 0.000 0.176 170 K C -1.127 175.380 176.600 -0.155 0.000 1.080 170 K CA -0.159 56.115 56.287 -0.021 0.000 0.954 170 K CB 2.038 34.645 32.500 0.179 0.000 1.203 170 K HN -0.170 nan 8.250 nan 0.000 0.611 171 V N 2.099 121.799 119.914 -0.357 0.000 2.459 171 V HA 0.438 4.558 4.120 -0.001 0.000 0.295 171 V C -1.033 174.753 176.094 -0.514 0.000 1.029 171 V CA -0.748 61.442 62.300 -0.183 0.000 0.874 171 V CB 0.932 32.839 31.823 0.140 0.000 0.985 171 V HN 0.401 nan 8.190 nan 0.000 0.438 172 Y N 3.612 123.965 120.300 0.089 0.000 2.327 172 Y HA 0.667 5.216 4.550 -0.000 0.000 0.325 172 Y C 0.133 176.088 175.900 0.092 0.000 0.999 172 Y CA -0.768 57.370 58.100 0.063 0.000 1.195 172 Y CB 1.873 40.332 38.460 -0.001 0.000 1.132 172 Y HN 0.866 nan 8.280 nan 0.000 0.455 173 C N -0.196 119.246 119.300 0.236 0.000 3.318 173 C HA 0.615 5.075 4.460 -0.001 0.000 0.322 173 C C 0.813 175.893 174.990 0.149 0.000 1.398 173 C CA -0.769 58.384 59.018 0.224 0.000 1.339 173 C CB 2.014 29.930 27.740 0.294 0.000 1.668 173 C HN 0.824 nan 8.230 nan 0.000 0.462 174 E N 0.430 120.703 120.200 0.121 0.000 2.140 174 E HA 0.170 4.520 4.350 -0.001 0.000 0.191 174 E C 0.174 176.806 176.600 0.054 0.000 0.973 174 E CA 1.118 57.566 56.400 0.080 0.000 0.829 174 E CB 0.266 30.006 29.700 0.067 0.000 0.781 174 E HN 0.791 nan 8.360 nan 0.000 0.466 175 E N 0.098 120.326 120.200 0.046 0.000 2.263 175 E HA 0.342 4.692 4.350 -0.001 0.000 0.268 175 E C -1.383 175.200 176.600 -0.029 0.000 0.884 175 E CA -0.479 55.921 56.400 -0.001 0.000 0.766 175 E CB 2.282 31.975 29.700 -0.012 0.000 1.196 175 E HN 0.052 nan 8.360 nan 0.000 0.416 176 L N 3.375 124.544 121.223 -0.090 0.000 2.349 176 L HA 0.510 4.849 4.340 -0.001 0.000 0.278 176 L C -1.517 175.165 176.870 -0.313 0.000 0.996 176 L CA -0.784 53.953 54.840 -0.172 0.000 0.825 176 L CB 1.029 42.993 42.059 -0.160 0.000 1.243 176 L HN 0.444 nan 8.230 nan 0.000 0.412 177 N N 3.957 122.478 118.700 -0.298 0.000 2.524 177 N HA 0.476 5.216 4.740 -0.001 0.000 0.261 177 N C -0.389 174.919 175.510 -0.337 0.000 0.998 177 N CA -0.353 52.504 53.050 -0.323 0.000 0.915 177 N CB 2.119 40.490 38.487 -0.193 0.000 1.187 177 N HN 0.683 nan 8.380 nan 0.000 0.507 178 G N 0.503 109.020 108.800 -0.472 0.000 2.335 178 G HA2 0.414 4.374 3.960 -0.001 0.000 0.316 178 G HA3 0.414 4.374 3.960 -0.001 0.000 0.316 178 G C -0.666 174.201 174.900 -0.054 0.000 1.129 178 G CA -0.173 44.796 45.100 -0.219 0.000 0.899 178 G HN 0.358 nan 8.290 nan 0.000 0.448 182 G N 0.380 109.172 108.800 -0.013 0.000 2.409 182 G HA2 0.343 4.303 3.960 -0.001 0.000 0.421 182 G HA3 0.343 4.303 3.960 -0.001 0.000 0.421 182 G C 0.018 174.908 174.900 -0.017 0.000 1.259 182 G CA -0.179 44.912 45.100 -0.014 0.000 1.011 182 G HN 1.650 nan 8.290 nan 0.000 0.497 183 S N 1.510 117.200 115.700 -0.016 0.000 3.812 183 S HA 0.388 4.858 4.470 -0.001 0.000 0.195 183 S C 0.574 175.162 174.600 -0.020 0.000 1.460 183 S CA 0.159 58.348 58.200 -0.019 0.000 1.052 183 S CB -0.794 62.397 63.200 -0.015 0.000 1.385 183 S HN 0.867 nan 8.310 nan 0.000 0.490 184 N N -0.024 118.662 118.700 -0.022 0.000 2.518 184 N HA 0.617 5.357 4.740 -0.001 0.000 0.284 184 N C -0.793 174.700 175.510 -0.029 0.000 1.230 184 N CA -0.707 52.331 53.050 -0.022 0.000 0.941 184 N CB 0.564 39.041 38.487 -0.016 0.000 1.219 184 N HN -0.069 nan 8.380 nan 0.000 0.560 185 T N -0.098 114.442 114.554 -0.024 0.000 2.886 185 T HA 0.476 4.826 4.350 -0.001 0.000 0.292 185 T C -0.685 174.011 174.700 -0.005 0.000 1.012 185 T CA -0.410 61.671 62.100 -0.032 0.000 0.982 185 T CB 0.540 69.387 68.868 -0.036 0.000 1.018 185 T HN 0.397 nan 8.240 nan 0.000 0.451 186 I N 3.022 123.581 120.570 -0.018 0.000 2.411 186 I HA 0.390 4.559 4.170 -0.001 0.000 0.284 186 I C -0.634 175.484 176.117 0.001 0.000 1.012 186 I CA -0.919 60.412 61.300 0.051 0.000 1.119 186 I CB 1.608 39.634 38.000 0.044 0.000 1.261 186 I HN 0.281 nan 8.210 nan 0.000 0.448 187 V N 7.761 127.672 119.914 -0.005 0.000 2.394 187 V HA 0.481 4.601 4.120 -0.001 0.000 0.282 187 V C 0.021 176.062 176.094 -0.088 0.000 1.031 187 V CA -0.356 61.894 62.300 -0.083 0.000 0.881 187 V CB 1.703 33.433 31.823 -0.155 0.000 0.982 187 V HN 0.493 nan 8.190 nan 0.000 0.451 188 L N 3.869 125.071 121.223 -0.034 0.000 2.370 188 L HA 0.952 5.292 4.340 -0.001 0.000 0.266 188 L C 0.262 177.150 176.870 0.029 0.000 1.002 188 L CA -0.407 54.443 54.840 0.017 0.000 0.818 188 L CB 2.501 44.623 42.059 0.105 0.000 1.325 188 L HN 0.770 nan 8.230 nan 0.000 0.418 189 G N -0.123 108.690 108.800 0.021 0.000 2.659 189 G HA2 0.712 4.672 3.960 -0.001 0.000 0.296 189 G HA3 0.712 4.672 3.960 -0.001 0.000 0.296 189 G C -0.528 174.317 174.900 -0.092 0.000 1.369 189 G CA 0.077 45.198 45.100 0.035 0.000 0.937 189 G HN 0.995 nan 8.290 nan 0.000 0.485 190 G N -0.517 108.206 108.800 -0.128 0.000 2.253 190 G HA2 0.409 4.369 3.960 -0.001 0.000 0.190 190 G HA3 0.409 4.369 3.960 -0.001 0.000 0.190 190 G C -0.526 174.282 174.900 -0.154 0.000 1.274 190 G CA 0.273 45.146 45.100 -0.378 0.000 1.275 190 G HN 1.482 nan 8.290 nan 0.000 0.518 191 T N -0.002 114.458 114.554 -0.157 0.000 3.032 191 T HA 0.636 4.986 4.350 -0.001 0.000 0.312 191 T C -0.961 173.792 174.700 0.090 0.000 1.078 191 T CA -0.196 61.947 62.100 0.072 0.000 1.028 191 T CB 2.160 71.165 68.868 0.228 0.000 1.091 191 T HN 1.193 nan 8.240 nan 0.000 0.457 192 V N 1.929 121.904 119.914 0.101 0.000 2.709 192 V HA 0.647 4.767 4.120 -0.001 0.000 0.308 192 V C 1.151 177.300 176.094 0.091 0.000 1.062 192 V CA -0.544 61.814 62.300 0.097 0.000 0.901 192 V CB 2.034 33.909 31.823 0.087 0.000 1.003 192 V HN 1.023 nan 8.190 nan 0.000 0.425 193 G N 3.822 112.668 108.800 0.077 0.000 2.499 193 G HA2 0.124 4.083 3.960 -0.001 0.000 0.213 193 G HA3 0.124 4.083 3.960 -0.001 0.000 0.213 193 G C 0.401 175.328 174.900 0.045 0.000 1.230 193 G CA 0.472 45.609 45.100 0.062 0.000 0.813 193 G HN 0.549 nan 8.290 nan 0.000 0.542 194 I N 1.268 121.853 120.570 0.025 0.000 2.420 194 I HA 0.530 4.700 4.170 -0.001 0.000 0.282 194 I C -0.358 175.738 176.117 -0.035 0.000 1.019 194 I CA -0.721 60.579 61.300 0.001 0.000 1.130 194 I CB 2.031 40.026 38.000 -0.009 0.000 1.262 194 I HN 0.175 nan 8.210 nan 0.000 0.454 195 A N 6.154 128.953 122.820 -0.034 0.000 2.292 195 A HA 0.699 5.019 4.320 -0.001 0.000 0.319 195 A C -0.414 177.067 177.584 -0.171 0.000 1.206 195 A CA -0.414 51.548 52.037 -0.125 0.000 0.835 195 A CB 0.664 19.674 19.000 0.016 0.000 1.164 195 A HN 0.727 nan 8.150 nan 0.000 0.505 196 E N 1.325 121.302 120.200 -0.371 0.000 2.224 196 E HA 0.531 4.880 4.350 -0.001 0.000 0.265 196 E C -1.817 174.492 176.600 -0.485 0.000 0.878 196 E CA -0.140 56.096 56.400 -0.272 0.000 0.759 196 E CB 1.932 31.530 29.700 -0.171 0.000 1.164 196 E HN 0.552 nan 8.360 nan 0.000 0.414 197 F N 0.879 120.807 119.950 -0.038 0.000 2.532 197 F HA 0.397 4.924 4.527 -0.001 0.000 0.321 197 F C 0.279 176.055 175.800 -0.040 0.000 1.089 197 F CA -0.759 57.214 58.000 -0.045 0.000 0.926 197 F CB 2.343 41.316 39.000 -0.045 0.000 1.168 197 F HN 0.207 nan 8.300 nan 0.000 0.459 198 S N 4.089 119.877 115.700 0.147 0.000 2.707 198 S HA 0.682 5.151 4.470 -0.001 0.000 0.312 198 S C -0.978 173.658 174.600 0.061 0.000 1.116 198 S CA -0.417 57.825 58.200 0.070 0.000 1.078 198 S CB 0.125 63.338 63.200 0.020 0.000 0.997 198 S HN 0.486 nan 8.310 nan 0.000 0.477 199 I N 3.873 124.468 120.570 0.042 0.000 2.362 199 I HA 0.550 4.720 4.170 -0.001 0.000 0.289 199 I C 0.055 176.174 176.117 0.003 0.000 0.994 199 I CA -0.771 60.539 61.300 0.016 0.000 1.158 199 I CB 1.727 39.724 38.000 -0.005 0.000 1.315 199 I HN 0.678 nan 8.210 nan 0.000 0.451 200 A N 5.307 128.126 122.820 -0.002 0.000 2.328 200 A HA 0.838 5.158 4.320 -0.001 0.000 0.318 200 A C 0.351 177.929 177.584 -0.010 0.000 1.347 200 A CA 0.185 52.218 52.037 -0.006 0.000 0.842 200 A CB 0.454 19.451 19.000 -0.006 0.000 1.148 200 A HN 1.081 nan 8.150 nan 0.000 0.499 201 G N 0.827 109.620 108.800 -0.011 0.000 2.408 201 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.204 201 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.204 201 G C 0.267 175.156 174.900 -0.018 0.000 1.186 201 G CA -0.084 45.008 45.100 -0.013 0.000 1.139 201 G HN 1.158 nan 8.290 nan 0.000 0.563 202 S N 1.485 117.173 115.700 -0.020 0.000 2.526 202 S HA 0.536 5.006 4.470 -0.001 0.000 0.247 202 S C 0.904 175.485 174.600 -0.032 0.000 1.076 202 S CA 0.523 58.708 58.200 -0.025 0.000 1.105 202 S CB 0.286 63.473 63.200 -0.021 0.000 0.793 202 S HN 1.354 nan 8.310 nan 0.000 0.458 203 G N 1.095 109.874 108.800 -0.036 0.000 2.544 203 G HA2 0.397 4.357 3.960 -0.001 0.000 0.242 203 G HA3 0.397 4.357 3.960 -0.001 0.000 0.242 203 G C -0.386 174.472 174.900 -0.070 0.000 1.247 203 G CA 0.066 45.138 45.100 -0.045 0.000 0.840 203 G HN 0.284 nan 8.290 nan 0.000 0.578 204 T N 0.389 114.894 114.554 -0.081 0.000 2.824 204 T HA 0.450 4.800 4.350 -0.001 0.000 0.282 204 T C -0.517 174.091 174.700 -0.154 0.000 0.993 204 T CA -0.284 61.750 62.100 -0.111 0.000 0.967 204 T CB 1.810 70.627 68.868 -0.085 0.000 0.960 204 T HN 0.290 nan 8.240 nan 0.000 0.441 205 V N 5.047 124.822 119.914 -0.231 0.000 2.349 205 V HA 0.438 4.558 4.120 -0.001 0.000 0.284 205 V C -0.135 175.786 176.094 -0.288 0.000 1.014 205 V CA -0.859 61.254 62.300 -0.311 0.000 0.826 205 V CB 1.272 32.737 31.823 -0.597 0.000 1.009 205 V HN 0.648 nan 8.190 nan 0.000 0.431 206 R N 4.226 124.603 120.500 -0.205 0.000 2.369 206 R HA 0.595 4.935 4.340 -0.001 0.000 0.310 206 R C 0.291 176.507 176.300 -0.139 0.000 1.141 206 R CA -0.097 55.887 56.100 -0.194 0.000 1.116 206 R CB 1.227 31.469 30.300 -0.097 0.000 1.135 206 R HN 0.728 nan 8.270 nan 0.000 0.529 207 A N 2.459 125.166 122.820 -0.188 0.000 2.674 207 A HA 0.210 4.530 4.320 -0.001 0.000 0.286 207 A C 0.434 178.073 177.584 0.091 0.000 0.980 207 A CA -0.383 51.633 52.037 -0.034 0.000 1.028 207 A CB -0.070 18.918 19.000 -0.019 0.000 1.199 207 A HN 0.425 nan 8.150 nan 0.000 0.499 208 F N 0.673 120.677 119.950 0.089 0.000 2.269 208 F HA -0.078 4.449 4.527 -0.001 0.000 0.301 208 F C 1.112 176.989 175.800 0.129 0.000 1.082 208 F CA 1.317 59.399 58.000 0.137 0.000 1.360 208 F CB 0.134 39.200 39.000 0.110 0.000 1.041 208 F HN 0.300 nan 8.300 nan 0.000 0.512 209 D N -1.441 119.118 120.400 0.265 0.000 2.325 209 D HA 0.035 4.674 4.640 -0.001 0.000 0.225 209 D C 0.024 176.379 176.300 0.092 0.000 1.096 209 D CA 0.313 54.399 54.000 0.142 0.000 0.844 209 D CB -0.190 40.690 40.800 0.133 0.000 0.925 209 D HN 0.086 nan 8.370 nan 0.000 0.513 210 C N 1.455 120.831 119.300 0.128 0.000 2.281 210 C HA 0.464 4.923 4.460 -0.001 0.000 0.323 210 C C 0.758 175.838 174.990 0.149 0.000 1.270 210 C CA -0.263 58.814 59.018 0.099 0.000 1.559 210 C CB -0.391 27.413 27.740 0.106 0.000 2.239 210 C HN 0.119 nan 8.230 nan 0.000 0.488 214 E N 0.326 120.554 120.200 0.046 0.000 2.314 214 E HA 0.592 4.942 4.350 -0.001 0.000 0.272 214 E C -1.428 175.189 176.600 0.028 0.000 0.884 214 E CA -0.897 55.514 56.400 0.019 0.000 0.753 214 E CB 3.175 32.879 29.700 0.008 0.000 1.213 214 E HN -0.086 nan 8.360 nan 0.000 0.432 215 L N 1.793 123.024 121.223 0.013 0.000 2.409 215 L HA 0.445 4.785 4.340 -0.001 0.000 0.272 215 L C -1.356 175.527 176.870 0.022 0.000 0.980 215 L CA -0.240 54.626 54.840 0.044 0.000 0.826 215 L CB 1.806 43.900 42.059 0.059 0.000 1.268 215 L HN 0.631 nan 8.230 nan 0.000 0.407 216 E N 4.767 124.991 120.200 0.039 0.000 2.244 216 E HA 0.661 5.011 4.350 -0.001 0.000 0.260 216 E C -1.579 175.060 176.600 0.064 0.000 0.884 216 E CA -0.630 55.785 56.400 0.025 0.000 0.777 216 E CB 1.214 30.912 29.700 -0.003 0.000 1.197 216 E HN 0.854 nan 8.360 nan 0.000 0.416 217 C N 2.270 121.610 119.300 0.067 0.000 2.994 217 C HA 0.817 5.277 4.460 -0.001 0.000 0.305 217 C C -1.021 174.000 174.990 0.052 0.000 1.251 217 C CA -1.134 57.941 59.018 0.096 0.000 1.478 217 C CB 1.081 28.898 27.740 0.129 0.000 1.922 217 C HN 0.787 nan 8.230 nan 0.000 0.472 218 K N 1.695 122.126 120.400 0.052 0.000 2.507 218 K HA 0.786 5.106 4.320 -0.001 0.000 0.252 218 K C -1.465 175.150 176.600 0.025 0.000 0.943 218 K CA -0.341 55.963 56.287 0.029 0.000 0.808 218 K CB 1.023 33.535 32.500 0.020 0.000 1.142 218 K HN 0.805 nan 8.250 nan 0.000 0.426 219 I N 3.321 123.899 120.570 0.013 0.000 2.382 219 I HA 0.435 4.604 4.170 -0.001 0.000 0.286 219 I C -0.513 175.604 176.117 0.001 0.000 1.002 219 I CA -0.968 60.334 61.300 0.004 0.000 1.135 219 I CB 2.016 40.013 38.000 -0.005 0.000 1.288 219 I HN 0.657 nan 8.210 nan 0.000 0.448 220 A N 5.456 128.276 122.820 -0.001 0.000 2.540 220 A HA 0.852 5.171 4.320 -0.001 0.000 0.340 220 A C 0.382 177.962 177.584 -0.006 0.000 1.424 220 A CA 0.142 52.178 52.037 -0.003 0.000 0.940 220 A CB 0.183 19.182 19.000 -0.002 0.000 1.149 220 A HN 1.041 nan 8.150 nan 0.000 0.505 221 G N 0.258 109.055 108.800 -0.007 0.000 2.236 221 G HA2 0.115 4.075 3.960 -0.001 0.000 0.231 221 G HA3 0.115 4.075 3.960 -0.001 0.000 0.231 221 G C 0.230 175.124 174.900 -0.011 0.000 1.334 221 G CA -0.010 45.085 45.100 -0.009 0.000 1.137 221 G HN 0.820 nan 8.290 nan 0.000 0.482 222 S N 0.974 116.666 115.700 -0.013 0.000 2.574 222 S HA 0.501 4.971 4.470 -0.001 0.000 0.242 222 S C 1.122 175.708 174.600 -0.023 0.000 0.982 222 S CA 0.556 58.747 58.200 -0.016 0.000 0.977 222 S CB 0.266 63.458 63.200 -0.014 0.000 0.814 222 S HN 1.328 nan 8.310 nan 0.000 0.464 223 G N 1.539 110.323 108.800 -0.027 0.000 2.720 223 G HA2 0.255 4.215 3.960 -0.001 0.000 0.237 223 G HA3 0.255 4.215 3.960 -0.001 0.000 0.237 223 G C -0.645 174.224 174.900 -0.052 0.000 1.239 223 G CA 0.051 45.127 45.100 -0.041 0.000 0.847 223 G HN 0.285 nan 8.290 nan 0.000 0.593 224 D N -0.341 120.013 120.400 -0.077 0.000 2.863 224 D HA 0.428 5.068 4.640 -0.001 0.000 0.245 224 D C -0.766 175.444 176.300 -0.149 0.000 1.211 224 D CA -0.473 53.472 54.000 -0.092 0.000 0.888 224 D CB 1.269 42.020 40.800 -0.081 0.000 1.483 224 D HN 0.206 nan 8.370 nan 0.000 0.533 225 I N 2.724 123.200 120.570 -0.156 0.000 2.436 225 I HA 0.300 4.469 4.170 -0.001 0.000 0.289 225 I C -0.240 175.730 176.117 -0.245 0.000 1.010 225 I CA -0.638 60.524 61.300 -0.229 0.000 1.098 225 I CB 1.950 39.827 38.000 -0.205 0.000 1.266 225 I HN 0.193 nan 8.210 nan 0.000 0.434 226 E N 5.450 125.413 120.200 -0.394 0.000 2.199 226 E HA 0.796 5.146 4.350 -0.001 0.000 0.265 226 E C -1.108 175.181 176.600 -0.519 0.000 0.882 226 E CA -0.678 55.306 56.400 -0.694 0.000 0.759 226 E CB 2.678 31.578 29.700 -1.334 0.000 1.148 226 E HN 0.680 nan 8.360 nan 0.000 0.412 227 A N 2.541 125.259 122.820 -0.168 0.000 2.612 227 A HA 0.573 4.893 4.320 -0.001 0.000 0.293 227 A C -2.007 175.825 177.584 0.413 0.000 1.075 227 A CA -0.718 51.401 52.037 0.135 0.000 0.680 227 A CB 1.002 20.058 19.000 0.093 0.000 1.279 227 A HN 0.547 nan 8.150 nan 0.000 0.411 228 F N 1.995 122.101 119.950 0.260 0.000 2.361 228 F HA 0.588 5.115 4.527 -0.000 0.000 0.364 228 F C -0.549 175.350 175.800 0.164 0.000 1.117 228 F CA -0.407 57.734 58.000 0.234 0.000 1.071 228 F CB 1.242 40.356 39.000 0.190 0.000 1.188 228 F HN 0.339 nan 8.300 nan 0.000 0.464 229 V N 7.518 127.421 119.914 -0.018 0.000 2.435 229 V HA 0.211 4.331 4.120 -0.001 0.000 0.290 229 V C 0.511 176.568 176.094 -0.063 0.000 1.030 229 V CA -0.407 61.897 62.300 0.006 0.000 0.881 229 V CB 1.306 33.073 31.823 -0.092 0.000 0.983 229 V HN 0.746 nan 8.190 nan 0.000 0.445 230 V N 3.311 123.272 119.914 0.079 0.000 2.492 230 V HA 0.012 4.131 4.120 -0.001 0.000 0.241 230 V C 1.484 177.597 176.094 0.031 0.000 1.041 230 V CA 1.311 63.671 62.300 0.101 0.000 1.057 230 V CB -0.191 31.737 31.823 0.175 0.000 0.711 230 V HN 0.893 nan 8.190 nan 0.000 0.468 231 N N -0.616 118.094 118.700 0.016 0.000 2.672 231 N HA 0.171 4.910 4.740 -0.001 0.000 0.229 231 N C 0.567 176.055 175.510 -0.036 0.000 1.043 231 N CA 0.312 53.361 53.050 -0.002 0.000 0.932 231 N CB 0.926 39.421 38.487 0.015 0.000 1.500 231 N HN 0.333 nan 8.380 nan 0.000 0.445 232 K N 0.490 120.861 120.400 -0.047 0.000 2.464 232 K HA 0.532 4.852 4.320 -0.001 0.000 0.253 232 K C -1.788 174.750 176.600 -0.104 0.000 0.933 232 K CA -0.495 55.750 56.287 -0.069 0.000 0.801 232 K CB 2.226 34.703 32.500 -0.038 0.000 1.271 232 K HN -0.008 nan 8.250 nan 0.000 0.430 233 I N 2.974 123.457 120.570 -0.146 0.000 2.571 233 I HA 0.368 4.538 4.170 -0.001 0.000 0.289 233 I C -1.878 174.170 176.117 -0.115 0.000 1.115 233 I CA -0.559 60.640 61.300 -0.168 0.000 1.045 233 I CB 1.565 39.348 38.000 -0.362 0.000 1.238 233 I HN 0.629 nan 8.210 nan 0.000 0.424 234 K N 6.670 127.032 120.400 -0.064 0.000 2.413 234 K HA 0.854 5.173 4.320 -0.001 0.000 0.257 234 K C -1.692 174.898 176.600 -0.017 0.000 0.946 234 K CA -0.504 55.761 56.287 -0.036 0.000 0.823 234 K CB 1.885 34.371 32.500 -0.023 0.000 1.109 234 K HN 0.675 nan 8.250 nan 0.000 0.427 235 A N 3.744 126.559 122.820 -0.008 0.000 2.427 235 A HA 0.434 4.754 4.320 -0.001 0.000 0.298 235 A C -1.572 176.019 177.584 0.013 0.000 1.036 235 A CA -0.668 51.375 52.037 0.010 0.000 0.701 235 A CB 1.525 20.537 19.000 0.020 0.000 1.250 235 A HN 0.809 nan 8.150 nan 0.000 0.412 236 E N 2.314 122.523 120.200 0.014 0.000 2.224 236 E HA 0.666 5.015 4.350 -0.001 0.000 0.265 236 E C -1.651 174.956 176.600 0.011 0.000 0.878 236 E CA -0.468 55.939 56.400 0.011 0.000 0.759 236 E CB 1.284 30.989 29.700 0.008 0.000 1.164 236 E HN 0.612 nan 8.360 nan 0.000 0.414 237 I N 3.093 123.669 120.570 0.010 0.000 2.436 237 I HA 0.474 4.644 4.170 -0.001 0.000 0.289 237 I C -0.575 175.545 176.117 0.004 0.000 1.010 237 I CA -0.897 60.408 61.300 0.007 0.000 1.098 237 I CB 1.967 39.972 38.000 0.008 0.000 1.266 237 I HN 0.543 nan 8.210 nan 0.000 0.434 238 A N 5.236 128.057 122.820 0.002 0.000 2.394 238 A HA 0.867 5.187 4.320 -0.001 0.000 0.333 238 A C 0.301 177.885 177.584 -0.001 0.000 1.397 238 A CA 0.124 52.162 52.037 0.001 0.000 0.884 238 A CB 0.257 19.257 19.000 -0.000 0.000 1.147 238 A HN 1.082 nan 8.150 nan 0.000 0.505 239 G N 0.223 109.023 108.800 -0.001 0.000 2.250 239 G HA2 0.123 4.083 3.960 -0.001 0.000 0.252 239 G HA3 0.123 4.083 3.960 -0.001 0.000 0.252 239 G C 0.305 175.203 174.900 -0.002 0.000 1.325 239 G CA 0.006 45.104 45.100 -0.002 0.000 1.091 239 G HN 0.802 nan 8.290 nan 0.000 0.476 240 S N 0.679 116.376 115.700 -0.004 0.000 2.568 240 S HA 0.480 4.949 4.470 -0.001 0.000 0.232 240 S C 1.146 175.742 174.600 -0.006 0.000 0.975 240 S CA 0.636 58.834 58.200 -0.004 0.000 0.949 240 S CB 0.324 63.521 63.200 -0.005 0.000 0.829 240 S HN 1.249 nan 8.310 nan 0.000 0.479 241 G N 2.071 110.866 108.800 -0.008 0.000 2.684 241 G HA2 0.439 4.399 3.960 -0.001 0.000 0.255 241 G HA3 0.439 4.399 3.960 -0.001 0.000 0.255 241 G C -0.124 174.771 174.900 -0.009 0.000 1.219 241 G CA -0.165 44.927 45.100 -0.013 0.000 0.901 241 G HN 0.453 nan 8.290 nan 0.000 0.548 242 S N -2.126 113.565 115.700 -0.015 0.000 2.588 242 S HA 0.683 5.153 4.470 -0.001 0.000 0.275 242 S C -1.250 173.344 174.600 -0.010 0.000 1.130 242 S CA -0.799 57.397 58.200 -0.007 0.000 0.855 242 S CB 2.235 65.431 63.200 -0.007 0.000 1.116 242 S HN 0.766 nan 8.310 nan 0.000 0.472 243 V N 1.684 121.608 119.914 0.017 0.000 2.525 243 V HA 0.523 4.643 4.120 -0.001 0.000 0.299 243 V C -0.753 175.389 176.094 0.080 0.000 1.034 243 V CA -0.606 61.716 62.300 0.038 0.000 0.863 243 V CB 1.563 33.431 31.823 0.075 0.000 0.999 243 V HN 0.909 nan 8.190 nan 0.000 0.423 244 K N 4.970 125.407 120.400 0.063 0.000 2.323 244 K HA 0.655 4.975 4.320 -0.001 0.000 0.259 244 K C -1.430 175.310 176.600 0.233 0.000 0.947 244 K CA -0.675 55.673 56.287 0.101 0.000 0.819 244 K CB 2.113 34.701 32.500 0.146 0.000 1.109 244 K HN 0.765 nan 8.250 nan 0.000 0.429 245 Y N -0.073 120.311 120.300 0.140 0.000 2.391 245 Y HA 0.522 5.072 4.550 -0.001 0.000 0.341 245 Y C -0.585 175.348 175.900 0.055 0.000 0.965 245 Y CA -1.247 56.928 58.100 0.126 0.000 1.067 245 Y CB 1.173 39.645 38.460 0.020 0.000 1.199 245 Y HN 0.239 nan 8.280 nan 0.000 0.450 246 K N 2.329 122.824 120.400 0.159 0.000 2.132 246 K HA 0.767 5.087 4.320 -0.001 0.000 0.241 246 K C -0.021 176.236 176.600 -0.573 0.000 1.000 246 K CA -0.349 55.843 56.287 -0.159 0.000 0.911 246 K CB 1.252 33.720 32.500 -0.054 0.000 1.093 246 K HN 1.191 nan 8.250 nan 0.000 0.460 247 G N 0.732 109.071 108.800 -0.769 0.000 2.655 247 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.680 247 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.680 247 G C -1.481 173.289 174.900 -0.216 0.000 1.302 247 G CA -0.821 43.784 45.100 -0.825 0.000 0.872 247 G HN 0.592 nan 8.290 nan 0.000 0.540 248 D N 1.768 122.101 120.400 -0.112 0.000 2.607 248 D HA 0.368 5.008 4.640 -0.001 0.000 0.318 248 D C -2.109 174.187 176.300 -0.007 0.000 1.212 248 D CA -0.689 53.305 54.000 -0.010 0.000 0.861 248 D CB 1.129 41.934 40.800 0.010 0.000 1.064 248 D HN 0.367 nan 8.370 nan 0.000 0.500 249 P HA 0.105 nan 4.420 nan 0.000 0.268 249 P C 0.756 178.038 177.300 -0.030 0.000 1.205 249 P CA 0.133 63.197 63.100 -0.060 0.000 0.771 249 P CB 0.937 32.534 31.700 -0.171 0.000 0.858 250 Q N 1.156 120.943 119.800 -0.022 0.000 2.398 250 Q HA 0.004 4.344 4.340 -0.001 0.000 0.204 250 Q C 0.563 176.553 176.000 -0.018 0.000 0.932 250 Q CA 1.085 56.882 55.803 -0.010 0.000 0.916 250 Q CB -0.045 28.692 28.738 -0.001 0.000 1.024 250 Q HN 0.580 nan 8.270 nan 0.000 0.504 251 D N -0.618 119.760 120.400 -0.037 0.000 2.593 251 D HA 0.528 5.167 4.640 -0.001 0.000 0.251 251 D C -1.461 174.797 176.300 -0.070 0.000 1.140 251 D CA -0.558 53.419 54.000 -0.039 0.000 0.855 251 D CB 0.961 41.742 40.800 -0.032 0.000 1.267 251 D HN 0.337 nan 8.370 nan 0.000 0.532 252 I N 2.880 123.417 120.570 -0.056 0.000 2.512 252 I HA 0.240 4.410 4.170 -0.001 0.000 0.287 252 I C -0.530 175.564 176.117 -0.037 0.000 1.069 252 I CA -0.591 60.663 61.300 -0.076 0.000 1.056 252 I CB 2.071 40.036 38.000 -0.058 0.000 1.229 252 I HN 0.124 nan 8.210 nan 0.000 0.429 253 Q N 6.178 125.954 119.800 -0.041 0.000 2.321 253 Q HA 0.586 4.926 4.340 -0.001 0.000 0.270 253 Q C -1.296 174.698 176.000 -0.009 0.000 1.032 253 Q CA -0.929 54.863 55.803 -0.019 0.000 0.784 253 Q CB 3.244 31.971 28.738 -0.019 0.000 1.264 253 Q HN 0.473 nan 8.270 nan 0.000 0.448 254 K N 1.578 121.981 120.400 0.005 0.000 2.385 254 K HA 0.691 5.010 4.320 -0.001 0.000 0.248 254 K C -1.025 175.582 176.600 0.012 0.000 0.955 254 K CA -1.077 55.219 56.287 0.015 0.000 0.816 254 K CB 1.811 34.329 32.500 0.031 0.000 1.250 254 K HN 0.170 nan 8.250 nan 0.000 0.434 255 K N 1.398 121.806 120.400 0.013 0.000 2.616 255 K HA 0.360 4.680 4.320 -0.001 0.000 0.255 255 K C -1.878 174.728 176.600 0.011 0.000 0.995 255 K CA -0.423 55.870 56.287 0.010 0.000 0.860 255 K CB 1.244 33.747 32.500 0.006 0.000 1.264 255 K HN 0.420 nan 8.250 nan 0.000 0.451 259 S N -0.131 115.569 115.700 0.001 0.000 2.557 259 S HA 0.382 4.851 4.470 -0.001 0.000 0.223 259 S C 1.201 175.802 174.600 0.002 0.000 0.969 259 S CA 0.333 58.534 58.200 0.001 0.000 0.927 259 S CB 0.309 63.509 63.200 -0.000 0.000 0.806 259 S HN 1.045 nan 8.310 nan 0.000 0.489 260 G N 2.440 111.241 108.800 0.003 0.000 2.716 260 G HA2 0.393 4.353 3.960 -0.001 0.000 0.251 260 G HA3 0.393 4.353 3.960 -0.001 0.000 0.251 260 G C -0.327 174.577 174.900 0.008 0.000 1.224 260 G CA -0.275 44.827 45.100 0.004 0.000 0.891 260 G HN 0.435 nan 8.290 nan 0.000 0.561 261 K N -1.259 119.147 120.400 0.011 0.000 2.532 261 K HA 0.674 4.993 4.320 -0.001 0.000 0.265 261 K C -1.055 175.563 176.600 0.030 0.000 0.948 261 K CA -0.940 55.357 56.287 0.017 0.000 0.842 261 K CB 1.632 34.137 32.500 0.009 0.000 1.392 261 K HN 0.574 nan 8.250 nan 0.000 0.436 262 I N 1.826 122.424 120.570 0.048 0.000 2.466 262 I HA 0.384 4.554 4.170 -0.001 0.000 0.279 262 I C -0.399 175.776 176.117 0.097 0.000 1.033 262 I CA -0.498 60.859 61.300 0.095 0.000 1.123 262 I CB 1.619 39.688 38.000 0.116 0.000 1.237 262 I HN 0.726 nan 8.210 nan 0.000 0.460 263 E N 4.959 125.170 120.200 0.019 0.000 2.263 263 E HA 0.422 4.772 4.350 -0.001 0.000 0.264 263 E C -0.864 175.393 176.600 -0.571 0.000 0.923 263 E CA -1.175 55.141 56.400 -0.140 0.000 0.802 263 E CB 2.837 32.473 29.700 -0.107 0.000 1.228 263 E HN 0.318 nan 8.360 nan 0.000 0.417 264 K N 1.752 121.740 120.400 -0.687 0.000 2.211 264 K HA 0.359 4.679 4.320 -0.001 0.000 0.275 264 K C -1.212 175.115 176.600 -0.456 0.000 1.024 264 K CA -0.385 55.295 56.287 -1.012 0.000 0.887 264 K CB 0.903 33.042 32.500 -0.602 0.000 1.084 264 K HN 0.220 nan 8.250 nan 0.000 0.463 265 V N 3.153 122.843 119.914 -0.373 0.000 2.581 265 V HA 0.251 4.371 4.120 -0.001 0.000 0.303 265 V C 0.016 175.999 176.094 -0.186 0.000 1.041 265 V CA -0.847 61.332 62.300 -0.202 0.000 0.907 265 V CB 1.572 33.320 31.823 -0.125 0.000 0.994 265 V HN 0.864 nan 8.190 nan 0.000 0.442 266 E N 0.000 120.115 120.200 -0.142 0.000 2.725 266 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 266 E CA 0.000 56.335 56.400 -0.108 0.000 0.976 266 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440