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 1lfw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLNFKELAE AKKDAILKDL EELIAIDSSE DLENATEEYP VGKGPVDAMT DATA SEQUENCE KFLSFAKRDG FDTENFANYA GRVNFGAGDK RLGIIGHMDV VPAGEGWTRD DATA SEQUENCE PFKMEIDEEG RIYGRGSADD KGPSLTAYYG MLLLKEAGFK PKKKIDFVLG DATA SEQUENCE TNEETNWVGI DYYLKHEPTP DIVFSPDAEY PIINGEQGIF TLEFSFKNDD DATA SEQUENCE TKGDYVLDKF KAGIATNVTP QVTRATISGP DLEAVKLAYE SFLADKELDG DATA SEQUENCE SFEINDESAD IVLIGQGAHA SAPQVGKNSA TFLALFLDQY AFAGRDKNFL DATA SEQUENCE HFLAEVEHED FYGKKLGIFH HDDLMGDLAS SPSMFDYEHA GKASLLNNVR DATA SEQUENCE YPQGTDPDTM IKQVLDKFSG ILDVTYNGFE EPHYVPGSDP MVQTLLKVYE DATA SEQUENCE KQTGKPGHEV VIGGGTYGRL FERGVAFGAQ PENGPMVMHA ANEFMMLDDL DATA SEQUENCE ILSIAIYAEA IYELTKDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.217 176.300 -0.138 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 D N 6.347 126.645 120.400 -0.170 0.000 2.458 2 D HA 0.401 4.997 4.640 -0.072 0.000 0.258 2 D C -0.998 175.081 176.300 -0.368 0.000 1.134 2 D CA -0.155 53.702 54.000 -0.237 0.000 0.915 2 D CB 0.724 41.455 40.800 -0.115 0.000 1.028 2 D HN 0.637 nan 8.370 nan 0.000 0.508 3 L N 2.539 123.356 121.223 -0.677 0.000 2.417 3 L HA 0.220 4.517 4.340 -0.072 0.000 0.268 3 L C 1.140 177.516 176.870 -0.823 0.000 1.158 3 L CA -0.452 53.891 54.840 -0.828 0.000 0.819 3 L CB 0.495 41.862 42.059 -1.152 0.000 1.112 3 L HN 0.344 nan 8.230 nan 0.000 0.458 4 N N 1.017 119.437 118.700 -0.467 0.000 3.034 4 N HA 0.136 4.833 4.740 -0.072 0.000 0.265 4 N C 0.386 175.782 175.510 -0.189 0.000 1.166 4 N CA -0.478 52.420 53.050 -0.254 0.000 1.081 4 N CB 0.273 38.679 38.487 -0.135 0.000 1.378 4 N HN 0.393 nan 8.380 nan 0.000 0.520 5 F N 1.213 121.130 119.950 -0.055 0.000 2.063 5 F HA -0.234 4.250 4.527 -0.072 0.000 0.298 5 F C 2.273 178.061 175.800 -0.020 0.000 1.109 5 F CA 1.345 59.324 58.000 -0.035 0.000 1.212 5 F CB -0.290 38.689 39.000 -0.036 0.000 0.973 5 F HN 0.320 nan 8.300 nan 0.000 0.480 6 K N -0.163 120.339 120.400 0.169 0.000 2.032 6 K HA -0.177 4.100 4.320 -0.072 0.000 0.209 6 K C 2.023 178.651 176.600 0.047 0.000 1.048 6 K CA 1.602 57.938 56.287 0.081 0.000 0.927 6 K CB -0.290 32.235 32.500 0.041 0.000 0.712 6 K HN 0.184 nan 8.250 nan 0.000 0.441 7 E N 1.063 121.277 120.200 0.024 0.000 2.077 7 E HA -0.143 4.164 4.350 -0.072 0.000 0.193 7 E C 2.169 178.777 176.600 0.013 0.000 0.989 7 E CA 0.952 57.355 56.400 0.006 0.000 0.800 7 E CB -0.263 29.429 29.700 -0.014 0.000 0.746 7 E HN 0.306 nan 8.360 nan 0.000 0.452 8 L N 0.507 121.740 121.223 0.017 0.000 2.083 8 L HA -0.143 4.153 4.340 -0.072 0.000 0.209 8 L C 2.513 179.421 176.870 0.064 0.000 1.083 8 L CA 1.151 56.009 54.840 0.030 0.000 0.752 8 L CB -0.497 41.574 42.059 0.020 0.000 0.899 8 L HN 0.064 nan 8.230 nan 0.000 0.433 9 A N -0.505 122.367 122.820 0.087 0.000 1.898 9 A HA -0.162 4.115 4.320 -0.072 0.000 0.216 9 A C 2.196 179.806 177.584 0.043 0.000 1.181 9 A CA 1.197 53.288 52.037 0.090 0.000 0.620 9 A CB -0.303 18.757 19.000 0.100 0.000 0.819 9 A HN 0.326 nan 8.150 nan 0.000 0.442 10 E N 0.061 120.277 120.200 0.028 0.000 2.153 10 E HA -0.155 4.152 4.350 -0.072 0.000 0.194 10 E C 2.168 178.767 176.600 -0.001 0.000 0.988 10 E CA 1.176 57.580 56.400 0.007 0.000 0.811 10 E CB -0.453 29.249 29.700 0.003 0.000 0.746 10 E HN 0.590 nan 8.360 nan 0.000 0.466 11 A N 1.097 123.922 122.820 0.009 0.000 2.172 11 A HA -0.101 4.176 4.320 -0.072 0.000 0.216 11 A C 1.748 179.334 177.584 0.004 0.000 1.154 11 A CA 0.876 52.916 52.037 0.006 0.000 0.701 11 A CB -0.011 18.996 19.000 0.012 0.000 0.789 11 A HN -0.070 nan 8.150 nan 0.000 0.465 12 K N 0.058 120.459 120.400 0.002 0.000 2.404 12 K HA 0.058 4.335 4.320 -0.072 0.000 0.194 12 K C 1.493 178.006 176.600 -0.146 0.000 1.023 12 K CA 0.387 56.653 56.287 -0.035 0.000 1.094 12 K CB 0.038 32.552 32.500 0.024 0.000 0.841 12 K HN 0.674 nan 8.250 nan 0.000 0.523 13 K N 1.735 122.079 120.400 -0.094 0.000 2.034 13 K HA -0.216 4.061 4.320 -0.072 0.000 0.214 13 K C 0.885 177.413 176.600 -0.120 0.000 1.051 13 K CA 2.021 58.245 56.287 -0.104 0.000 0.931 13 K CB 0.091 32.558 32.500 -0.055 0.000 0.715 13 K HN 0.011 nan 8.250 nan 0.000 0.446 14 D N 0.165 120.513 120.400 -0.086 0.000 2.117 14 D HA -0.142 4.455 4.640 -0.072 0.000 0.197 14 D C 1.879 178.113 176.300 -0.109 0.000 0.987 14 D CA 1.381 55.336 54.000 -0.077 0.000 0.829 14 D CB -0.203 40.570 40.800 -0.044 0.000 0.961 14 D HN 0.430 nan 8.370 nan 0.000 0.460 15 A N 1.242 123.986 122.820 -0.126 0.000 1.873 15 A HA -0.116 4.161 4.320 -0.072 0.000 0.215 15 A C 2.309 179.708 177.584 -0.308 0.000 1.186 15 A CA 0.784 52.743 52.037 -0.131 0.000 0.616 15 A CB -0.751 18.256 19.000 0.012 0.000 0.823 15 A HN 0.247 nan 8.150 nan 0.000 0.442 16 I N -0.428 119.770 120.570 -0.620 0.000 2.315 16 I HA -0.198 3.929 4.170 -0.072 0.000 0.248 16 I C 2.109 178.039 176.117 -0.312 0.000 1.117 16 I CA 1.075 61.925 61.300 -0.751 0.000 1.404 16 I CB -0.054 37.415 38.000 -0.886 0.000 1.071 16 I HN 0.328 nan 8.210 nan 0.000 0.419 17 L N 0.650 121.749 121.223 -0.208 0.000 2.093 17 L HA -0.233 4.064 4.340 -0.072 0.000 0.208 17 L C 2.568 179.383 176.870 -0.091 0.000 1.085 17 L CA 1.344 56.121 54.840 -0.105 0.000 0.755 17 L CB -0.685 41.334 42.059 -0.067 0.000 0.904 17 L HN 0.251 nan 8.230 nan 0.000 0.435 18 K N 0.203 120.531 120.400 -0.121 0.000 2.057 18 K HA -0.205 4.072 4.320 -0.072 0.000 0.207 18 K C 1.593 178.101 176.600 -0.154 0.000 1.049 18 K CA 1.803 58.028 56.287 -0.103 0.000 0.931 18 K CB 0.058 32.496 32.500 -0.102 0.000 0.714 18 K HN 0.222 nan 8.250 nan 0.000 0.440 19 D N 0.750 120.966 120.400 -0.306 0.000 2.123 19 D HA -0.137 4.460 4.640 -0.072 0.000 0.200 19 D C 1.840 178.064 176.300 -0.126 0.000 0.976 19 D CA 0.605 54.262 54.000 -0.571 0.000 0.831 19 D CB -0.183 40.005 40.800 -1.020 0.000 0.974 19 D HN 0.132 nan 8.370 nan 0.000 0.469 20 L N 1.463 122.650 121.223 -0.061 0.000 2.083 20 L HA -0.143 4.153 4.340 -0.072 0.000 0.209 20 L C 2.078 179.004 176.870 0.093 0.000 1.083 20 L CA 1.763 56.639 54.840 0.060 0.000 0.752 20 L CB -0.584 41.503 42.059 0.046 0.000 0.899 20 L HN 0.020 nan 8.230 nan 0.000 0.433 21 E N -0.602 119.632 120.200 0.057 0.000 2.085 21 E HA -0.256 4.050 4.350 -0.072 0.000 0.194 21 E C 1.915 178.581 176.600 0.110 0.000 0.994 21 E CA 1.558 58.004 56.400 0.077 0.000 0.801 21 E CB -0.136 29.593 29.700 0.048 0.000 0.743 21 E HN 0.656 nan 8.360 nan 0.000 0.453 22 E N 0.223 120.505 120.200 0.136 0.000 2.150 22 E HA -0.147 4.160 4.350 -0.072 0.000 0.193 22 E C 2.282 178.998 176.600 0.194 0.000 0.985 22 E CA 0.735 57.247 56.400 0.186 0.000 0.814 22 E CB 0.041 29.923 29.700 0.303 0.000 0.752 22 E HN 0.396 nan 8.360 nan 0.000 0.466 23 L N 0.500 121.864 121.223 0.235 0.000 2.044 23 L HA -0.104 4.193 4.340 -0.072 0.000 0.205 23 L C 2.466 179.443 176.870 0.178 0.000 1.075 23 L CA 0.753 55.721 54.840 0.212 0.000 0.747 23 L CB -0.271 41.953 42.059 0.275 0.000 0.903 23 L HN 0.127 nan 8.230 nan 0.000 0.435 24 I N 0.283 120.961 120.570 0.180 0.000 2.361 24 I HA -0.258 3.869 4.170 -0.072 0.000 0.251 24 I C 2.609 178.863 176.117 0.227 0.000 1.133 24 I CA 0.994 62.413 61.300 0.197 0.000 1.413 24 I CB -0.324 37.774 38.000 0.163 0.000 1.073 24 I HN 0.198 nan 8.210 nan 0.000 0.424 25 A N 0.633 123.551 122.820 0.162 0.000 2.172 25 A HA 0.020 4.296 4.320 -0.072 0.000 0.216 25 A C 1.161 178.781 177.584 0.059 0.000 1.154 25 A CA 0.631 52.748 52.037 0.134 0.000 0.701 25 A CB -0.605 18.448 19.000 0.089 0.000 0.789 25 A HN 0.363 nan 8.150 nan 0.000 0.465 26 I N 0.860 121.451 120.570 0.034 0.000 2.304 26 I HA 0.115 4.242 4.170 -0.072 0.000 0.291 26 I C -0.532 175.443 176.117 -0.238 0.000 1.018 26 I CA -0.673 60.569 61.300 -0.096 0.000 1.260 26 I CB 1.232 39.205 38.000 -0.046 0.000 1.390 26 I HN 0.009 nan 8.210 nan 0.000 0.475 27 D N 5.617 125.656 120.400 -0.602 0.000 2.348 27 D HA 0.021 4.617 4.640 -0.072 0.000 0.259 27 D C 0.599 176.666 176.300 -0.388 0.000 1.296 27 D CA -0.001 53.396 54.000 -1.004 0.000 0.931 27 D CB 0.736 40.754 40.800 -1.304 0.000 1.067 27 D HN 0.516 nan 8.370 nan 0.000 0.503 28 S N 1.438 117.039 115.700 -0.165 0.000 2.506 28 S HA 0.180 4.607 4.470 -0.072 0.000 0.245 28 S C 0.485 175.081 174.600 -0.006 0.000 1.088 28 S CA -0.811 57.353 58.200 -0.061 0.000 1.099 28 S CB -0.496 62.712 63.200 0.013 0.000 0.805 28 S HN 0.320 nan 8.310 nan 0.000 0.461 29 S N 0.669 116.354 115.700 -0.025 0.000 2.603 29 S HA 0.349 4.775 4.470 -0.072 0.000 0.268 29 S C -0.015 174.579 174.600 -0.011 0.000 1.317 29 S CA -0.784 57.428 58.200 0.019 0.000 1.012 29 S CB 0.661 63.887 63.200 0.043 0.000 0.926 29 S HN 0.597 nan 8.310 nan 0.000 0.539 30 E N 0.577 120.779 120.200 0.002 0.000 2.442 30 E HA -0.004 4.303 4.350 -0.072 0.000 0.262 30 E C -1.058 175.529 176.600 -0.021 0.000 1.004 30 E CA 0.043 56.438 56.400 -0.008 0.000 0.928 30 E CB 0.208 29.909 29.700 0.001 0.000 0.937 30 E HN 0.715 nan 8.360 nan 0.000 0.446 31 D N 5.296 125.677 120.400 -0.032 0.000 2.552 31 D HA 0.112 4.709 4.640 -0.072 0.000 0.285 31 D C 0.321 176.604 176.300 -0.028 0.000 1.206 31 D CA -0.467 53.511 54.000 -0.036 0.000 0.826 31 D CB 0.534 41.297 40.800 -0.062 0.000 1.179 31 D HN 0.247 nan 8.370 nan 0.000 0.508 32 L N 0.674 121.886 121.223 -0.018 0.000 2.131 32 L HA -0.080 4.217 4.340 -0.072 0.000 0.210 32 L C 2.251 179.114 176.870 -0.011 0.000 1.092 32 L CA 1.565 56.397 54.840 -0.014 0.000 0.759 32 L CB -0.702 41.352 42.059 -0.009 0.000 0.903 32 L HN 0.427 nan 8.230 nan 0.000 0.435 33 E N -0.396 119.797 120.200 -0.011 0.000 2.160 33 E HA -0.200 4.107 4.350 -0.072 0.000 0.195 33 E C 0.899 177.493 176.600 -0.010 0.000 0.991 33 E CA 1.105 57.499 56.400 -0.009 0.000 0.810 33 E CB 0.152 29.846 29.700 -0.009 0.000 0.742 33 E HN 0.517 nan 8.360 nan 0.000 0.466 34 N N -0.149 118.541 118.700 -0.017 0.000 2.234 34 N HA 0.150 4.847 4.740 -0.072 0.000 0.227 34 N C -0.636 174.874 175.510 0.000 0.000 1.151 34 N CA 0.162 53.203 53.050 -0.015 0.000 0.865 34 N CB 1.144 39.611 38.487 -0.035 0.000 1.066 34 N HN 0.043 nan 8.380 nan 0.000 0.515 35 A N 1.024 123.844 122.820 0.001 0.000 2.386 35 A HA 0.499 4.776 4.320 -0.072 0.000 0.248 35 A C 0.864 178.463 177.584 0.026 0.000 1.082 35 A CA 0.173 52.220 52.037 0.016 0.000 0.789 35 A CB 0.295 19.290 19.000 -0.008 0.000 1.025 35 A HN 0.254 nan 8.150 nan 0.000 0.490 36 T N -1.972 112.603 114.554 0.035 0.000 2.812 36 T HA 0.479 4.786 4.350 -0.072 0.000 0.294 36 T C 0.604 175.274 174.700 -0.050 0.000 1.159 36 T CA 0.181 62.284 62.100 0.004 0.000 1.008 36 T CB 1.199 70.080 68.868 0.021 0.000 1.289 36 T HN 0.670 nan 8.240 nan 0.000 0.514 37 E N 0.576 120.741 120.200 -0.058 0.000 2.153 37 E HA -0.194 4.113 4.350 -0.072 0.000 0.194 37 E C 1.714 178.222 176.600 -0.154 0.000 0.988 37 E CA 2.070 58.433 56.400 -0.062 0.000 0.811 37 E CB -0.234 29.452 29.700 -0.023 0.000 0.746 37 E HN 0.802 nan 8.360 nan 0.000 0.466 38 E N -0.926 119.123 120.200 -0.251 0.000 2.152 38 E HA -0.126 4.181 4.350 -0.072 0.000 0.192 38 E C -0.192 176.016 176.600 -0.653 0.000 0.983 38 E CA 0.614 56.722 56.400 -0.486 0.000 0.818 38 E CB 0.042 29.343 29.700 -0.663 0.000 0.758 38 E HN 0.484 nan 8.360 nan 0.000 0.467 39 Y N 0.395 120.598 120.300 -0.162 0.000 2.748 39 Y HA 0.266 4.788 4.550 -0.048 0.000 0.359 39 Y C -1.842 173.924 175.900 -0.223 0.000 1.030 39 Y CA -2.273 55.709 58.100 -0.197 0.000 1.169 39 Y CB 1.423 39.804 38.460 -0.131 0.000 1.127 39 Y HN 0.096 nan 8.280 nan 0.000 0.644 40 P HA -0.226 nan 4.420 nan 0.000 0.217 40 P C 0.863 178.086 177.300 -0.128 0.000 1.148 40 P CA 1.857 64.806 63.100 -0.251 0.000 0.834 40 P CB 0.332 31.680 31.700 -0.588 0.000 0.783 41 V N -5.922 113.926 119.914 -0.109 0.000 3.078 41 V HA 0.727 4.804 4.120 -0.072 0.000 0.344 41 V C 0.313 176.381 176.094 -0.043 0.000 1.409 41 V CA -0.164 62.102 62.300 -0.056 0.000 1.146 41 V CB -0.036 31.761 31.823 -0.042 0.000 1.126 41 V HN 0.347 nan 8.190 nan 0.000 0.513 42 G N 0.853 109.634 108.800 -0.031 0.000 2.617 42 G HA2 -0.121 3.796 3.960 -0.072 0.000 0.686 42 G HA3 -0.121 3.796 3.960 -0.072 0.000 0.686 42 G C -0.055 174.764 174.900 -0.134 0.000 1.214 42 G CA 0.004 45.065 45.100 -0.065 0.000 0.796 42 G HN 0.415 nan 8.290 nan 0.000 0.654 43 K N 0.116 120.324 120.400 -0.319 0.000 2.155 43 K HA 0.039 4.316 4.320 -0.072 0.000 0.203 43 K C 2.643 179.052 176.600 -0.319 0.000 1.052 43 K CA 1.997 57.937 56.287 -0.578 0.000 0.948 43 K CB -0.574 31.387 32.500 -0.898 0.000 0.728 43 K HN 0.829 nan 8.250 nan 0.000 0.448 44 G N 1.754 110.417 108.800 -0.228 0.000 2.491 44 G HA2 -0.209 3.708 3.960 -0.072 0.000 0.218 44 G HA3 -0.209 3.708 3.960 -0.072 0.000 0.218 44 G C -1.044 173.787 174.900 -0.115 0.000 1.180 44 G CA 0.653 45.647 45.100 -0.176 0.000 0.774 44 G HN 0.326 nan 8.290 nan 0.000 0.562 45 P HA -0.038 nan 4.420 nan 0.000 0.216 45 P C 2.113 179.402 177.300 -0.018 0.000 1.150 45 P CA 0.810 63.897 63.100 -0.022 0.000 0.837 45 P CB -0.058 31.639 31.700 -0.005 0.000 0.786 46 V N 0.192 120.082 119.914 -0.040 0.000 2.358 46 V HA -0.224 3.852 4.120 -0.072 0.000 0.246 46 V C 1.918 177.996 176.094 -0.027 0.000 1.047 46 V CA 2.075 64.370 62.300 -0.008 0.000 1.035 46 V CB -1.231 30.628 31.823 0.061 0.000 0.658 46 V HN 0.090 nan 8.190 nan 0.000 0.452 47 D N 0.558 120.912 120.400 -0.076 0.000 2.149 47 D HA -0.136 4.461 4.640 -0.072 0.000 0.198 47 D C 2.192 178.458 176.300 -0.056 0.000 0.990 47 D CA 1.687 55.640 54.000 -0.079 0.000 0.839 47 D CB -0.266 40.465 40.800 -0.116 0.000 0.948 47 D HN 0.455 nan 8.370 nan 0.000 0.460 48 A N 0.765 123.567 122.820 -0.030 0.000 1.897 48 A HA -0.094 4.183 4.320 -0.072 0.000 0.215 48 A C 2.090 179.695 177.584 0.034 0.000 1.181 48 A CA 1.126 53.171 52.037 0.013 0.000 0.620 48 A CB -0.445 18.586 19.000 0.051 0.000 0.821 48 A HN 0.152 nan 8.150 nan 0.000 0.443 49 M N -0.469 119.145 119.600 0.023 0.000 2.175 49 M HA -0.107 4.329 4.480 -0.072 0.000 0.264 49 M C 2.140 178.443 176.300 0.006 0.000 1.063 49 M CA 2.357 57.671 55.300 0.024 0.000 1.119 49 M CB -0.871 31.739 32.600 0.016 0.000 1.377 49 M HN 0.428 nan 8.290 nan 0.000 0.415 50 T N 0.112 114.651 114.554 -0.026 0.000 2.904 50 T HA -0.135 4.172 4.350 -0.072 0.000 0.267 50 T C 1.687 176.303 174.700 -0.140 0.000 1.059 50 T CA 1.670 63.737 62.100 -0.055 0.000 1.137 50 T CB -0.077 68.769 68.868 -0.037 0.000 0.879 50 T HN 0.357 nan 8.240 nan 0.000 0.467 51 K N 0.310 120.596 120.400 -0.189 0.000 2.057 51 K HA 0.039 4.316 4.320 -0.072 0.000 0.206 51 K C 1.829 177.932 176.600 -0.828 0.000 1.050 51 K CA 1.391 57.424 56.287 -0.422 0.000 0.935 51 K CB -0.943 31.365 32.500 -0.320 0.000 0.715 51 K HN 0.469 nan 8.250 nan 0.000 0.439 52 F N 0.777 120.357 119.950 -0.616 0.000 2.102 52 F HA -0.138 4.344 4.527 -0.075 0.000 0.298 52 F C 1.645 177.164 175.800 -0.468 0.000 1.105 52 F CA 1.446 59.117 58.000 -0.549 0.000 1.239 52 F CB -0.026 38.870 39.000 -0.172 0.000 0.991 52 F HN -0.038 nan 8.300 nan 0.000 0.474 53 L N -0.222 121.000 121.223 -0.002 0.000 2.131 53 L HA -0.237 4.060 4.340 -0.072 0.000 0.210 53 L C 2.673 179.488 176.870 -0.091 0.000 1.092 53 L CA 1.414 56.247 54.840 -0.011 0.000 0.759 53 L CB -1.048 41.008 42.059 -0.006 0.000 0.903 53 L HN 0.301 nan 8.230 nan 0.000 0.435 54 S N -0.172 115.403 115.700 -0.209 0.000 2.399 54 S HA -0.162 4.265 4.470 -0.072 0.000 0.231 54 S C 1.919 176.500 174.600 -0.033 0.000 1.022 54 S CA 0.870 58.985 58.200 -0.142 0.000 0.983 54 S CB -0.776 62.314 63.200 -0.183 0.000 0.803 54 S HN 0.412 nan 8.310 nan 0.000 0.480 55 F N 2.091 121.951 119.950 -0.150 0.000 2.113 55 F HA 0.039 4.525 4.527 -0.069 0.000 0.297 55 F C 3.090 178.801 175.800 -0.148 0.000 1.103 55 F CA 0.462 58.333 58.000 -0.214 0.000 1.248 55 F CB -0.555 38.151 39.000 -0.489 0.000 0.999 55 F HN 0.350 nan 8.300 nan 0.000 0.475 56 A N 0.292 123.098 122.820 -0.025 0.000 1.933 56 A HA -0.237 4.040 4.320 -0.072 0.000 0.218 56 A C 2.132 179.894 177.584 0.297 0.000 1.175 56 A CA 1.880 54.032 52.037 0.192 0.000 0.628 56 A CB -0.704 18.323 19.000 0.045 0.000 0.814 56 A HN 0.347 nan 8.150 nan 0.000 0.444 57 K N -0.309 120.182 120.400 0.152 0.000 2.025 57 K HA -0.167 4.110 4.320 -0.072 0.000 0.207 57 K C 2.347 179.010 176.600 0.106 0.000 1.049 57 K CA 1.372 57.732 56.287 0.121 0.000 0.933 57 K CB -0.245 32.294 32.500 0.064 0.000 0.714 57 K HN 0.434 nan 8.250 nan 0.000 0.438 58 R N 0.547 121.113 120.500 0.110 0.000 2.091 58 R HA -0.156 4.141 4.340 -0.072 0.000 0.238 58 R C 0.689 177.037 176.300 0.080 0.000 1.136 58 R CA 2.158 58.315 56.100 0.095 0.000 0.959 58 R CB -0.202 30.174 30.300 0.127 0.000 0.856 58 R HN 0.240 nan 8.270 nan 0.000 0.437 59 D N -1.128 119.348 120.400 0.126 0.000 2.349 59 D HA 0.086 4.683 4.640 -0.072 0.000 0.224 59 D C 0.870 177.113 176.300 -0.095 0.000 1.029 59 D CA 1.105 55.145 54.000 0.067 0.000 0.879 59 D CB 0.588 41.507 40.800 0.197 0.000 0.906 59 D HN 0.593 nan 8.370 nan 0.000 0.528 60 G N 0.041 108.809 108.800 -0.053 0.000 2.144 60 G HA2 -0.243 3.674 3.960 -0.072 0.000 0.218 60 G HA3 -0.243 3.674 3.960 -0.072 0.000 0.218 60 G C 0.021 174.796 174.900 -0.208 0.000 0.988 60 G CA -0.557 44.449 45.100 -0.156 0.000 0.659 60 G HN 0.209 nan 8.290 nan 0.000 0.522 61 F N 1.139 121.098 119.950 0.015 0.000 2.399 61 F HA 0.516 5.000 4.527 -0.071 0.000 0.328 61 F C 0.668 176.500 175.800 0.054 0.000 1.084 61 F CA -0.942 57.078 58.000 0.033 0.000 1.053 61 F CB 1.077 40.105 39.000 0.047 0.000 1.209 61 F HN 0.042 nan 8.300 nan 0.000 0.502 62 D N 1.279 121.855 120.400 0.294 0.000 2.264 62 D HA 0.206 4.803 4.640 -0.072 0.000 0.250 62 D C -0.667 175.742 176.300 0.181 0.000 1.113 62 D CA -0.006 54.103 54.000 0.182 0.000 0.871 62 D CB 1.232 42.125 40.800 0.156 0.000 1.167 62 D HN 0.673 nan 8.370 nan 0.000 0.447 63 T N 0.568 115.191 114.554 0.113 0.000 2.930 63 T HA 0.656 4.963 4.350 -0.072 0.000 0.290 63 T C -0.411 174.284 174.700 -0.007 0.000 1.052 63 T CA -0.916 61.228 62.100 0.074 0.000 1.017 63 T CB 2.209 71.111 68.868 0.058 0.000 1.137 63 T HN 0.424 nan 8.240 nan 0.000 0.511 64 E N 0.848 121.001 120.200 -0.077 0.000 2.290 64 E HA 0.385 4.692 4.350 -0.072 0.000 0.274 64 E C -1.396 174.963 176.600 -0.402 0.000 0.889 64 E CA -0.940 55.273 56.400 -0.311 0.000 0.760 64 E CB 1.784 31.176 29.700 -0.513 0.000 1.206 64 E HN 0.605 nan 8.360 nan 0.000 0.419 65 N N 3.020 121.489 118.700 -0.386 0.000 2.476 65 N HA 0.218 4.915 4.740 -0.072 0.000 0.257 65 N C -1.525 173.813 175.510 -0.287 0.000 0.970 65 N CA -0.545 52.373 53.050 -0.221 0.000 0.938 65 N CB 0.337 38.766 38.487 -0.097 0.000 1.144 65 N HN 0.369 nan 8.380 nan 0.000 0.500 66 F N 3.340 123.367 119.950 0.127 0.000 2.567 66 F HA 0.326 4.808 4.527 -0.075 0.000 0.352 66 F C 1.508 177.355 175.800 0.080 0.000 1.229 66 F CA -0.250 57.845 58.000 0.158 0.000 1.228 66 F CB -0.101 39.075 39.000 0.292 0.000 1.568 66 F HN 0.670 nan 8.300 nan 0.000 0.634 67 A N 2.505 125.403 122.820 0.130 0.000 2.748 67 A HA -0.366 3.911 4.320 -0.072 0.000 0.297 67 A C 1.305 178.888 177.584 -0.002 0.000 1.508 67 A CA 0.992 53.063 52.037 0.058 0.000 0.799 67 A CB -2.036 17.016 19.000 0.086 0.000 1.011 67 A HN 0.901 nan 8.150 nan 0.000 0.500 68 N N -4.676 114.022 118.700 -0.004 0.000 2.936 68 N HA -0.289 4.408 4.740 -0.072 0.000 0.236 68 N C 0.428 175.878 175.510 -0.100 0.000 0.930 68 N CA 2.210 55.230 53.050 -0.051 0.000 0.966 68 N CB -1.685 36.739 38.487 -0.106 0.000 1.090 68 N HN 0.821 nan 8.380 nan 0.000 0.592 69 Y N 0.158 120.362 120.300 -0.160 0.000 2.269 69 Y HA 0.331 4.848 4.550 -0.054 0.000 0.294 69 Y C 1.561 177.480 175.900 0.032 0.000 1.120 69 Y CA 1.496 59.503 58.100 -0.155 0.000 1.159 69 Y CB 0.359 38.534 38.460 -0.476 0.000 1.024 69 Y HN 0.292 nan 8.280 nan 0.000 0.532 70 A N -1.113 121.893 122.820 0.311 0.000 2.609 70 A HA 0.736 5.013 4.320 -0.072 0.000 0.291 70 A C -0.657 177.118 177.584 0.317 0.000 1.096 70 A CA -0.143 52.057 52.037 0.271 0.000 0.684 70 A CB 0.757 19.930 19.000 0.289 0.000 1.282 70 A HN 0.133 nan 8.150 nan 0.000 0.412 71 G N -0.420 108.493 108.800 0.188 0.000 2.519 71 G HA2 0.669 4.586 3.960 -0.072 0.000 0.307 71 G HA3 0.669 4.586 3.960 -0.072 0.000 0.307 71 G C -0.972 174.030 174.900 0.170 0.000 1.266 71 G CA -0.631 44.562 45.100 0.155 0.000 0.970 71 G HN 0.821 nan 8.290 nan 0.000 0.481 72 R N 0.524 121.147 120.500 0.206 0.000 2.621 72 R HA 0.606 4.902 4.340 -0.072 0.000 0.284 72 R C -1.678 174.730 176.300 0.181 0.000 0.998 72 R CA -0.525 55.718 56.100 0.239 0.000 0.895 72 R CB 2.413 33.001 30.300 0.478 0.000 1.195 72 R HN 0.375 nan 8.270 nan 0.000 0.450 73 V N 4.423 124.451 119.914 0.191 0.000 2.384 73 V HA 0.374 4.451 4.120 -0.072 0.000 0.287 73 V C -0.476 175.719 176.094 0.167 0.000 1.020 73 V CA -0.955 61.410 62.300 0.107 0.000 0.850 73 V CB 1.603 33.377 31.823 -0.082 0.000 0.987 73 V HN 0.738 nan 8.190 nan 0.000 0.436 74 N N 4.433 123.265 118.700 0.220 0.000 2.473 74 N HA 0.603 5.299 4.740 -0.072 0.000 0.291 74 N C -1.021 174.760 175.510 0.452 0.000 1.083 74 N CA -0.139 53.084 53.050 0.288 0.000 0.951 74 N CB 2.305 40.944 38.487 0.252 0.000 1.164 74 N HN 0.729 nan 8.380 nan 0.000 0.480 75 F N -0.035 120.043 119.950 0.213 0.000 2.635 75 F HA 0.455 4.938 4.527 -0.072 0.000 0.314 75 F C 0.313 176.214 175.800 0.168 0.000 1.119 75 F CA -0.129 58.030 58.000 0.266 0.000 1.000 75 F CB 1.267 40.472 39.000 0.341 0.000 1.278 75 F HN 0.707 nan 8.300 nan 0.000 0.446 76 G N 2.616 111.308 108.800 -0.180 0.000 2.782 76 G HA2 0.380 4.297 3.960 -0.072 0.000 0.228 76 G HA3 0.380 4.297 3.960 -0.072 0.000 0.228 76 G C -1.401 173.437 174.900 -0.103 0.000 1.372 76 G CA -0.279 44.621 45.100 -0.334 0.000 0.862 76 G HN 1.927 nan 8.290 nan 0.000 0.547 77 A N -1.396 121.351 122.820 -0.121 0.000 2.608 77 A HA 1.258 5.535 4.320 -0.072 0.000 0.292 77 A C 0.378 177.926 177.584 -0.059 0.000 1.066 77 A CA 0.943 52.948 52.037 -0.053 0.000 0.676 77 A CB 1.232 20.209 19.000 -0.039 0.000 1.277 77 A HN 3.123 nan 8.150 nan 0.000 0.413 78 G N -0.131 108.651 108.800 -0.030 0.000 2.339 78 G HA2 0.454 4.370 3.960 -0.072 0.000 0.302 78 G HA3 0.454 4.370 3.960 -0.072 0.000 0.302 78 G C -0.183 174.710 174.900 -0.013 0.000 1.425 78 G CA 0.405 45.488 45.100 -0.028 0.000 0.899 78 G HN 1.134 nan 8.290 nan 0.000 0.619 79 D N -0.495 119.898 120.400 -0.012 0.000 2.224 79 D HA -0.014 4.582 4.640 -0.072 0.000 0.205 79 D C 0.378 176.675 176.300 -0.004 0.000 0.965 79 D CA 0.761 54.758 54.000 -0.006 0.000 0.852 79 D CB 0.292 41.088 40.800 -0.006 0.000 0.947 79 D HN 0.159 nan 8.370 nan 0.000 0.494 80 K N 0.822 121.218 120.400 -0.006 0.000 2.123 80 K HA 0.464 4.741 4.320 -0.072 0.000 0.259 80 K C 0.094 176.692 176.600 -0.002 0.000 0.960 80 K CA -0.550 55.734 56.287 -0.004 0.000 0.872 80 K CB 2.180 34.677 32.500 -0.005 0.000 1.079 80 K HN 0.041 nan 8.250 nan 0.000 0.440 81 R N 1.155 121.654 120.500 -0.002 0.000 2.637 81 R HA 0.449 4.746 4.340 -0.072 0.000 0.291 81 R C -0.721 175.568 176.300 -0.019 0.000 0.963 81 R CA -1.104 54.995 56.100 -0.001 0.000 0.901 81 R CB 1.329 31.633 30.300 0.006 0.000 1.160 81 R HN 0.273 nan 8.270 nan 0.000 0.457 82 L N 1.171 122.385 121.223 -0.014 0.000 2.313 82 L HA 0.622 4.919 4.340 -0.072 0.000 0.283 82 L C -0.407 176.403 176.870 -0.100 0.000 1.013 82 L CA 0.007 54.826 54.840 -0.034 0.000 0.816 82 L CB 1.802 43.881 42.059 0.032 0.000 1.236 82 L HN 0.708 nan 8.230 nan 0.000 0.419 83 G N 5.978 114.645 108.800 -0.222 0.000 2.372 83 G HA2 0.640 4.557 3.960 -0.072 0.000 0.323 83 G HA3 0.640 4.557 3.960 -0.072 0.000 0.323 83 G C -0.932 173.659 174.900 -0.515 0.000 1.152 83 G CA -0.472 44.423 45.100 -0.343 0.000 0.906 83 G HN 0.633 nan 8.290 nan 0.000 0.460 84 I N 2.992 123.204 120.570 -0.598 0.000 2.448 84 I HA 0.324 4.451 4.170 -0.072 0.000 0.281 84 I C -0.575 175.015 176.117 -0.878 0.000 1.027 84 I CA -0.443 60.303 61.300 -0.923 0.000 1.111 84 I CB 1.652 39.133 38.000 -0.865 0.000 1.236 84 I HN 0.218 nan 8.210 nan 0.000 0.452 85 I N 5.319 125.488 120.570 -0.669 0.000 2.389 85 I HA 0.645 4.772 4.170 -0.072 0.000 0.288 85 I C 0.495 176.467 176.117 -0.242 0.000 0.999 85 I CA -0.408 60.590 61.300 -0.503 0.000 1.129 85 I CB 1.818 39.568 38.000 -0.417 0.000 1.288 85 I HN 0.576 nan 8.210 nan 0.000 0.444 86 G N 3.508 112.150 108.800 -0.263 0.000 2.714 86 G HA2 0.708 4.625 3.960 -0.072 0.000 0.292 86 G HA3 0.708 4.625 3.960 -0.072 0.000 0.292 86 G C -1.525 173.483 174.900 0.180 0.000 1.308 86 G CA -0.555 44.511 45.100 -0.057 0.000 0.964 86 G HN 0.790 nan 8.290 nan 0.000 0.484 87 H N -1.497 117.639 119.070 0.109 0.000 2.637 87 H HA 0.590 5.101 4.556 -0.075 0.000 0.363 87 H C 0.319 175.694 175.328 0.077 0.000 1.131 87 H CA -1.211 54.921 56.048 0.140 0.000 1.183 87 H CB 1.900 31.715 29.762 0.089 0.000 1.637 87 H HN 0.213 nan 8.280 nan 0.000 0.531 88 M N 1.500 121.197 119.600 0.162 0.000 2.441 88 M HA 0.033 4.470 4.480 -0.072 0.000 0.244 88 M C -0.293 176.108 176.300 0.169 0.000 1.122 88 M CA 0.098 55.467 55.300 0.115 0.000 1.041 88 M CB -0.315 32.333 32.600 0.079 0.000 1.438 88 M HN 0.831 nan 8.290 nan 0.000 0.484 89 D N 1.444 122.001 120.400 0.261 0.000 2.312 89 D HA 0.419 5.016 4.640 -0.072 0.000 0.248 89 D C 0.027 176.500 176.300 0.289 0.000 1.086 89 D CA -0.401 53.724 54.000 0.209 0.000 0.948 89 D CB 1.930 42.817 40.800 0.146 0.000 1.162 89 D HN 0.057 nan 8.370 nan 0.000 0.446 90 V N -2.345 117.686 119.914 0.194 0.000 3.130 90 V HA 0.652 4.728 4.120 -0.072 0.000 0.310 90 V C 0.332 176.492 176.094 0.109 0.000 1.158 90 V CA -1.101 61.320 62.300 0.203 0.000 1.029 90 V CB 1.104 33.065 31.823 0.230 0.000 1.057 90 V HN 0.619 nan 8.190 nan 0.000 0.436 91 V N -1.937 117.999 119.914 0.036 0.000 3.083 91 V HA 0.620 4.697 4.120 -0.072 0.000 0.306 91 V C -2.279 173.856 176.094 0.068 0.000 1.077 91 V CA -2.010 60.257 62.300 -0.056 0.000 1.073 91 V CB 0.054 31.689 31.823 -0.314 0.000 1.081 91 V HN 0.870 nan 8.190 nan 0.000 0.474 92 P HA 0.165 nan 4.420 nan 0.000 0.268 92 P C 0.640 178.043 177.300 0.171 0.000 1.208 92 P CA 0.678 63.859 63.100 0.135 0.000 0.777 92 P CB 0.552 32.310 31.700 0.098 0.000 0.875 93 A N 2.925 125.841 122.820 0.160 0.000 1.902 93 A HA 0.189 4.466 4.320 -0.072 0.000 0.217 93 A C 1.327 179.104 177.584 0.321 0.000 1.181 93 A CA 1.861 53.928 52.037 0.050 0.000 0.623 93 A CB -1.656 17.111 19.000 -0.388 0.000 0.818 93 A HN 0.804 nan 8.150 nan 0.000 0.443 94 G N -1.107 107.821 108.800 0.214 0.000 2.645 94 G HA2 -0.184 3.733 3.960 -0.072 0.000 0.239 94 G HA3 -0.184 3.733 3.960 -0.072 0.000 0.239 94 G C -0.383 174.674 174.900 0.261 0.000 1.331 94 G CA 0.104 45.334 45.100 0.218 0.000 0.890 94 G HN 0.683 nan 8.290 nan 0.000 0.572 95 E N -0.047 120.276 120.200 0.205 0.000 2.232 95 E HA 0.536 4.843 4.350 -0.072 0.000 0.265 95 E C 0.971 177.653 176.600 0.136 0.000 1.001 95 E CA -0.198 56.306 56.400 0.173 0.000 0.870 95 E CB 1.379 31.139 29.700 0.100 0.000 1.175 95 E HN 2.173 nan 8.360 nan 0.000 0.407 96 G N 0.537 109.397 108.800 0.100 0.000 2.175 96 G HA2 -0.238 3.679 3.960 -0.072 0.000 0.244 96 G HA3 -0.238 3.679 3.960 -0.072 0.000 0.244 96 G C -0.506 174.374 174.900 -0.033 0.000 0.982 96 G CA -0.342 44.762 45.100 0.007 0.000 0.641 96 G HN 0.451 nan 8.290 nan 0.000 0.527 97 W N 0.299 121.588 121.300 -0.019 0.000 2.181 97 W HA 0.547 5.169 4.660 -0.064 0.000 0.335 97 W C 1.457 177.943 176.519 -0.055 0.000 1.310 97 W CA 0.970 58.289 57.345 -0.042 0.000 1.226 97 W CB 1.114 30.536 29.460 -0.064 0.000 1.155 97 W HN 0.029 nan 8.180 nan 0.000 0.565 98 T N 3.177 117.802 114.554 0.117 0.000 3.092 98 T HA 0.210 4.517 4.350 -0.072 0.000 0.258 98 T C 0.098 174.821 174.700 0.038 0.000 1.031 98 T CA -0.151 61.970 62.100 0.035 0.000 0.925 98 T CB -0.341 68.495 68.868 -0.054 0.000 1.036 98 T HN 0.497 nan 8.240 nan 0.000 0.544 99 R N -0.689 119.886 120.500 0.124 0.000 2.781 99 R HA 0.488 4.785 4.340 -0.072 0.000 0.268 99 R C -1.705 174.635 176.300 0.067 0.000 1.047 99 R CA -0.972 55.169 56.100 0.068 0.000 0.925 99 R CB 0.116 30.428 30.300 0.020 0.000 1.246 99 R HN -0.117 nan 8.270 nan 0.000 0.456 100 D N 1.828 122.215 120.400 -0.022 0.000 2.371 100 D HA 0.116 4.712 4.640 -0.072 0.000 0.256 100 D C -1.329 174.747 176.300 -0.374 0.000 1.193 100 D CA -2.125 51.792 54.000 -0.139 0.000 0.881 100 D CB 1.351 42.115 40.800 -0.061 0.000 1.143 100 D HN 0.272 nan 8.370 nan 0.000 0.473 101 P HA -0.079 nan 4.420 nan 0.000 0.226 101 P C 0.350 176.890 177.300 -1.268 0.000 1.153 101 P CA 0.605 62.648 63.100 -1.762 0.000 0.777 101 P CB 0.023 30.124 31.700 -2.665 0.000 0.794 102 F N 0.023 119.792 119.950 -0.302 0.000 2.850 102 F HA 0.354 4.852 4.527 -0.049 0.000 0.306 102 F C 0.737 176.495 175.800 -0.071 0.000 1.162 102 F CA -0.344 57.565 58.000 -0.152 0.000 1.327 102 F CB 0.236 39.157 39.000 -0.131 0.000 0.953 102 F HN -0.348 nan 8.300 nan 0.000 0.507 103 K N 1.385 121.789 120.400 0.008 0.000 2.637 103 K HA 0.282 4.559 4.320 -0.072 0.000 0.248 103 K C -0.524 176.116 176.600 0.066 0.000 0.971 103 K CA -0.424 55.892 56.287 0.048 0.000 0.858 103 K CB 2.202 34.721 32.500 0.031 0.000 1.170 103 K HN 0.242 nan 8.250 nan 0.000 0.443 104 M N 2.188 121.844 119.600 0.093 0.000 2.238 104 M HA 0.040 4.477 4.480 -0.072 0.000 0.350 104 M C -0.441 175.935 176.300 0.126 0.000 1.321 104 M CA 0.775 56.149 55.300 0.124 0.000 1.097 104 M CB 0.399 33.064 32.600 0.109 0.000 1.713 104 M HN 0.397 nan 8.290 nan 0.000 0.455 105 E N 5.148 125.460 120.200 0.186 0.000 2.263 105 E HA 0.494 4.800 4.350 -0.072 0.000 0.268 105 E C -1.767 174.973 176.600 0.234 0.000 0.884 105 E CA -0.333 56.176 56.400 0.182 0.000 0.766 105 E CB 1.394 31.194 29.700 0.167 0.000 1.196 105 E HN 0.696 nan 8.360 nan 0.000 0.416 106 I N 4.182 124.841 120.570 0.148 0.000 2.339 106 I HA 0.298 4.425 4.170 -0.072 0.000 0.290 106 I C -0.003 176.176 176.117 0.105 0.000 0.994 106 I CA -1.008 60.360 61.300 0.113 0.000 1.191 106 I CB 1.157 39.191 38.000 0.056 0.000 1.343 106 I HN 0.543 nan 8.210 nan 0.000 0.458 107 D N 5.768 126.236 120.400 0.114 0.000 2.433 107 D HA 0.015 4.612 4.640 -0.072 0.000 0.255 107 D C 1.076 177.388 176.300 0.021 0.000 1.226 107 D CA -0.417 53.635 54.000 0.086 0.000 1.015 107 D CB 0.559 41.443 40.800 0.139 0.000 1.091 107 D HN 0.544 nan 8.370 nan 0.000 0.527 108 E N -0.093 120.114 120.200 0.011 0.000 2.265 108 E HA -0.230 4.077 4.350 -0.072 0.000 0.196 108 E C 0.828 177.415 176.600 -0.022 0.000 0.996 108 E CA 1.155 57.552 56.400 -0.005 0.000 0.832 108 E CB -0.376 29.321 29.700 -0.006 0.000 0.756 108 E HN 0.520 nan 8.360 nan 0.000 0.491 109 E N -0.049 120.126 120.200 -0.042 0.000 2.489 109 E HA 0.213 4.520 4.350 -0.072 0.000 0.193 109 E C 1.000 177.558 176.600 -0.071 0.000 1.057 109 E CA 0.821 57.183 56.400 -0.062 0.000 0.866 109 E CB 0.400 30.043 29.700 -0.096 0.000 0.916 109 E HN 0.487 nan 8.360 nan 0.000 0.500 110 G N 0.999 109.760 108.800 -0.064 0.000 2.159 110 G HA2 -0.309 3.608 3.960 -0.072 0.000 0.227 110 G HA3 -0.309 3.608 3.960 -0.072 0.000 0.227 110 G C 0.078 174.923 174.900 -0.091 0.000 0.986 110 G CA -0.217 44.850 45.100 -0.054 0.000 0.651 110 G HN 0.186 nan 8.290 nan 0.000 0.523 111 R N 0.101 120.476 120.500 -0.209 0.000 2.347 111 R HA 0.480 4.777 4.340 -0.072 0.000 0.304 111 R C 0.255 176.397 176.300 -0.264 0.000 1.072 111 R CA -0.086 55.778 56.100 -0.393 0.000 0.980 111 R CB 0.656 30.323 30.300 -1.055 0.000 0.986 111 R HN 0.315 nan 8.270 nan 0.000 0.448 112 I N 4.710 125.226 120.570 -0.089 0.000 2.307 112 I HA 0.155 4.282 4.170 -0.072 0.000 0.287 112 I C -0.355 175.817 176.117 0.093 0.000 1.054 112 I CA -0.482 60.838 61.300 0.034 0.000 1.218 112 I CB 0.235 38.281 38.000 0.077 0.000 1.398 112 I HN 0.420 nan 8.210 nan 0.000 0.475 113 Y N 4.274 124.696 120.300 0.203 0.000 2.304 113 Y HA 0.659 5.165 4.550 -0.074 0.000 0.327 113 Y C 1.019 177.079 175.900 0.267 0.000 1.209 113 Y CA -0.075 58.193 58.100 0.281 0.000 1.299 113 Y CB 1.670 40.283 38.460 0.256 0.000 1.249 113 Y HN 0.642 nan 8.280 nan 0.000 0.519 114 G N 1.712 110.850 108.800 0.564 0.000 2.343 114 G HA2 0.249 4.165 3.960 -0.072 0.000 0.298 114 G HA3 0.249 4.165 3.960 -0.072 0.000 0.298 114 G C -2.048 173.040 174.900 0.313 0.000 1.644 114 G CA -1.438 43.839 45.100 0.296 0.000 0.958 114 G HN 0.557 nan 8.290 nan 0.000 0.702 115 R N 0.547 121.039 120.500 -0.013 0.000 2.442 115 R HA 0.555 4.852 4.340 -0.072 0.000 0.291 115 R C 1.506 177.918 176.300 0.187 0.000 1.069 115 R CA 1.528 57.698 56.100 0.117 0.000 1.022 115 R CB 0.506 30.693 30.300 -0.189 0.000 0.976 115 R HN 2.447 nan 8.270 nan 0.000 0.443 116 G N 2.276 111.212 108.800 0.227 0.000 2.175 116 G HA2 -0.368 3.548 3.960 -0.072 0.000 0.244 116 G HA3 -0.368 3.548 3.960 -0.072 0.000 0.244 116 G C 0.934 175.933 174.900 0.165 0.000 0.982 116 G CA 0.862 46.077 45.100 0.192 0.000 0.641 116 G HN 0.814 nan 8.290 nan 0.000 0.527 117 S N 0.264 116.072 115.700 0.181 0.000 2.356 117 S HA 0.243 4.670 4.470 -0.072 0.000 0.223 117 S C 2.525 177.191 174.600 0.110 0.000 1.032 117 S CA 1.949 60.243 58.200 0.156 0.000 1.005 117 S CB -0.457 62.853 63.200 0.184 0.000 0.867 117 S HN 1.722 nan 8.310 nan 0.000 0.449 118 A N 0.745 123.613 122.820 0.080 0.000 1.997 118 A HA 0.265 4.542 4.320 -0.072 0.000 0.212 118 A C 0.906 178.516 177.584 0.044 0.000 1.178 118 A CA 0.872 52.925 52.037 0.027 0.000 0.698 118 A CB -0.089 18.873 19.000 -0.063 0.000 0.842 118 A HN 0.483 nan 8.150 nan 0.000 0.458 119 D N -0.325 120.134 120.400 0.099 0.000 2.346 119 D HA 0.421 5.018 4.640 -0.072 0.000 0.255 119 D C -1.767 174.589 176.300 0.093 0.000 1.276 119 D CA -0.196 53.878 54.000 0.123 0.000 0.941 119 D CB 0.793 41.748 40.800 0.258 0.000 1.199 119 D HN 0.081 nan 8.370 nan 0.000 0.537 120 D N 2.728 123.030 120.400 -0.162 0.000 3.285 120 D HA 0.170 4.767 4.640 -0.072 0.000 0.273 120 D C 0.275 176.476 176.300 -0.165 0.000 1.295 120 D CA -0.180 53.651 54.000 -0.282 0.000 0.762 120 D CB 0.435 40.775 40.800 -0.766 0.000 1.379 120 D HN 0.150 nan 8.370 nan 0.000 0.612 121 K N -0.512 119.924 120.400 0.060 0.000 2.190 121 K HA 0.210 4.487 4.320 -0.072 0.000 0.202 121 K C 2.000 178.736 176.600 0.227 0.000 1.045 121 K CA 0.572 56.970 56.287 0.185 0.000 0.976 121 K CB 0.244 32.857 32.500 0.189 0.000 0.849 121 K HN 0.218 nan 8.250 nan 0.000 0.468 122 G N 2.541 111.444 108.800 0.171 0.000 2.453 122 G HA2 -0.166 3.751 3.960 -0.072 0.000 0.215 122 G HA3 -0.166 3.751 3.960 -0.072 0.000 0.215 122 G C -1.088 173.942 174.900 0.217 0.000 1.201 122 G CA 0.688 45.893 45.100 0.174 0.000 0.784 122 G HN 0.166 nan 8.290 nan 0.000 0.545 123 P HA -0.020 nan 4.420 nan 0.000 0.215 123 P C 2.290 179.748 177.300 0.264 0.000 1.153 123 P CA 1.585 64.824 63.100 0.231 0.000 0.853 123 P CB -0.040 31.742 31.700 0.136 0.000 0.788 124 S N -0.845 114.999 115.700 0.240 0.000 2.368 124 S HA -0.103 4.323 4.470 -0.072 0.000 0.225 124 S C 1.806 176.822 174.600 0.692 0.000 1.030 124 S CA 1.006 59.410 58.200 0.340 0.000 0.999 124 S CB -1.079 62.258 63.200 0.227 0.000 0.844 124 S HN 0.104 nan 8.310 nan 0.000 0.459 125 L N 1.269 122.873 121.223 0.635 0.000 2.141 125 L HA -0.114 4.183 4.340 -0.072 0.000 0.209 125 L C 2.818 180.050 176.870 0.603 0.000 1.094 125 L CA 1.547 56.749 54.840 0.604 0.000 0.763 125 L CB -0.916 41.360 42.059 0.362 0.000 0.908 125 L HN 0.509 nan 8.230 nan 0.000 0.437 126 T N -3.011 111.834 114.554 0.485 0.000 2.821 126 T HA -0.117 4.190 4.350 -0.072 0.000 0.267 126 T C 1.890 176.952 174.700 0.603 0.000 1.046 126 T CA 0.898 63.300 62.100 0.504 0.000 1.139 126 T CB -0.363 68.803 68.868 0.498 0.000 0.871 126 T HN 0.308 nan 8.240 nan 0.000 0.454 127 A N 0.609 123.714 122.820 0.475 0.000 1.898 127 A HA 0.031 4.307 4.320 -0.072 0.000 0.216 127 A C 2.168 180.005 177.584 0.421 0.000 1.181 127 A CA 1.440 53.649 52.037 0.288 0.000 0.620 127 A CB -1.205 17.802 19.000 0.012 0.000 0.819 127 A HN 0.661 nan 8.150 nan 0.000 0.442 128 Y N -1.275 119.208 120.300 0.304 0.000 2.181 128 Y HA -0.263 4.245 4.550 -0.069 0.000 0.288 128 Y C 2.135 177.948 175.900 -0.144 0.000 1.146 128 Y CA 2.063 60.023 58.100 -0.234 0.000 1.164 128 Y CB -0.388 37.980 38.460 -0.154 0.000 0.982 128 Y HN 0.341 nan 8.280 nan 0.000 0.515 129 Y N 0.197 120.449 120.300 -0.079 0.000 2.352 129 Y HA -0.060 4.446 4.550 -0.073 0.000 0.292 129 Y C 2.611 178.493 175.900 -0.031 0.000 1.136 129 Y CA 1.364 59.392 58.100 -0.119 0.000 1.227 129 Y CB -0.788 37.709 38.460 0.062 0.000 0.991 129 Y HN 0.253 nan 8.280 nan 0.000 0.545 130 G N -0.599 108.339 108.800 0.229 0.000 2.402 130 G HA2 -0.290 3.627 3.960 -0.072 0.000 0.216 130 G HA3 -0.290 3.627 3.960 -0.072 0.000 0.216 130 G C 1.721 176.733 174.900 0.186 0.000 1.162 130 G CA 0.875 46.140 45.100 0.274 0.000 0.777 130 G HN 0.385 nan 8.290 nan 0.000 0.539 131 M N -0.273 119.367 119.600 0.066 0.000 2.175 131 M HA 0.061 4.498 4.480 -0.072 0.000 0.264 131 M C 2.312 178.569 176.300 -0.072 0.000 1.063 131 M CA 1.110 56.443 55.300 0.055 0.000 1.119 131 M CB -0.080 32.443 32.600 -0.128 0.000 1.377 131 M HN 0.234 nan 8.290 nan 0.000 0.415 132 L N 0.684 121.717 121.223 -0.318 0.000 2.046 132 L HA -0.163 4.134 4.340 -0.072 0.000 0.208 132 L C 1.955 178.770 176.870 -0.092 0.000 1.077 132 L CA 1.781 56.459 54.840 -0.270 0.000 0.747 132 L CB -0.682 41.026 42.059 -0.584 0.000 0.896 132 L HN 0.361 nan 8.230 nan 0.000 0.432 133 L N -1.222 120.008 121.223 0.013 0.000 2.012 133 L HA -0.277 4.020 4.340 -0.072 0.000 0.210 133 L C 2.560 179.503 176.870 0.122 0.000 1.073 133 L CA 1.605 56.498 54.840 0.088 0.000 0.748 133 L CB -0.731 41.429 42.059 0.168 0.000 0.891 133 L HN 0.339 nan 8.230 nan 0.000 0.431 134 L N -0.342 121.012 121.223 0.218 0.000 2.046 134 L HA -0.220 4.077 4.340 -0.072 0.000 0.208 134 L C 2.809 179.918 176.870 0.398 0.000 1.077 134 L CA 1.200 56.267 54.840 0.379 0.000 0.747 134 L CB -0.658 41.787 42.059 0.643 0.000 0.896 134 L HN 0.290 nan 8.230 nan 0.000 0.432 135 K N 0.941 121.425 120.400 0.140 0.000 2.057 135 K HA -0.195 4.082 4.320 -0.072 0.000 0.207 135 K C 1.782 178.360 176.600 -0.035 0.000 1.049 135 K CA 1.634 57.870 56.287 -0.086 0.000 0.931 135 K CB -0.003 32.074 32.500 -0.705 0.000 0.714 135 K HN 0.425 nan 8.250 nan 0.000 0.440 136 E N -0.239 119.931 120.200 -0.050 0.000 2.208 136 E HA -0.100 4.207 4.350 -0.072 0.000 0.193 136 E C 1.684 178.295 176.600 0.019 0.000 0.988 136 E CA 0.729 57.108 56.400 -0.035 0.000 0.828 136 E CB 0.009 29.687 29.700 -0.037 0.000 0.763 136 E HN 0.359 nan 8.360 nan 0.000 0.478 137 A N 0.471 123.332 122.820 0.068 0.000 2.167 137 A HA 0.180 4.457 4.320 -0.072 0.000 0.214 137 A C 1.800 179.453 177.584 0.116 0.000 1.151 137 A CA 0.911 52.990 52.037 0.070 0.000 0.735 137 A CB -0.267 18.767 19.000 0.058 0.000 0.802 137 A HN 0.333 nan 8.150 nan 0.000 0.467 138 G N -1.931 106.962 108.800 0.156 0.000 2.132 138 G HA2 -0.251 3.666 3.960 -0.072 0.000 0.234 138 G HA3 -0.251 3.666 3.960 -0.072 0.000 0.234 138 G C 0.023 175.068 174.900 0.242 0.000 0.989 138 G CA 0.076 45.270 45.100 0.157 0.000 0.676 138 G HN 0.788 nan 8.290 nan 0.000 0.522 139 F N 1.940 122.006 119.950 0.193 0.000 2.529 139 F HA 0.557 5.041 4.527 -0.073 0.000 0.365 139 F C 0.436 176.354 175.800 0.197 0.000 1.102 139 F CA -0.660 57.471 58.000 0.219 0.000 1.271 139 F CB 0.705 39.888 39.000 0.305 0.000 1.120 139 F HN -0.064 nan 8.300 nan 0.000 0.579 140 K N 7.605 127.564 120.400 -0.735 0.000 2.473 140 K HA 0.335 4.611 4.320 -0.072 0.000 0.246 140 K C -2.661 173.268 176.600 -1.117 0.000 1.011 140 K CA -1.959 53.930 56.287 -0.663 0.000 0.984 140 K CB 1.033 33.340 32.500 -0.323 0.000 1.250 140 K HN 0.351 nan 8.250 nan 0.000 0.454 141 P HA 0.013 nan 4.420 nan 0.000 0.266 141 P C 0.433 177.486 177.300 -0.411 0.000 1.195 141 P CA -0.059 62.597 63.100 -0.740 0.000 0.768 141 P CB 0.639 32.017 31.700 -0.537 0.000 0.838 142 K N 1.658 121.922 120.400 -0.226 0.000 2.417 142 K HA 0.145 4.422 4.320 -0.072 0.000 0.196 142 K C 0.307 176.859 176.600 -0.080 0.000 1.023 142 K CA 0.542 56.750 56.287 -0.132 0.000 1.122 142 K CB 0.265 32.718 32.500 -0.078 0.000 0.850 142 K HN 0.468 nan 8.250 nan 0.000 0.521 143 K N 0.910 121.264 120.400 -0.076 0.000 2.426 143 K HA 0.240 4.517 4.320 -0.072 0.000 0.251 143 K C -0.646 175.926 176.600 -0.047 0.000 0.941 143 K CA -0.963 55.301 56.287 -0.037 0.000 0.808 143 K CB 2.133 34.630 32.500 -0.005 0.000 1.265 143 K HN -0.301 nan 8.250 nan 0.000 0.432 144 K N 2.755 123.144 120.400 -0.018 0.000 2.379 144 K HA 0.203 4.480 4.320 -0.072 0.000 0.284 144 K C -0.774 175.847 176.600 0.034 0.000 1.044 144 K CA 0.185 56.476 56.287 0.006 0.000 0.974 144 K CB 0.153 32.671 32.500 0.029 0.000 0.962 144 K HN 0.458 nan 8.250 nan 0.000 0.474 145 I N 4.155 124.767 120.570 0.070 0.000 2.321 145 I HA 0.179 4.306 4.170 -0.072 0.000 0.291 145 I C -0.517 175.695 176.117 0.158 0.000 0.998 145 I CA -0.641 60.732 61.300 0.122 0.000 1.227 145 I CB 1.449 39.579 38.000 0.216 0.000 1.368 145 I HN 0.517 nan 8.210 nan 0.000 0.466 146 D N 7.122 127.580 120.400 0.096 0.000 2.473 146 D HA 0.179 4.775 4.640 -0.072 0.000 0.226 146 D C -0.721 175.597 176.300 0.031 0.000 1.089 146 D CA -0.125 53.937 54.000 0.103 0.000 0.883 146 D CB 1.109 41.961 40.800 0.086 0.000 1.029 146 D HN 0.246 nan 8.370 nan 0.000 0.517 147 F N 3.284 123.205 119.950 -0.049 0.000 2.368 147 F HA 0.256 4.738 4.527 -0.074 0.000 0.362 147 F C -0.505 175.195 175.800 -0.167 0.000 1.137 147 F CA -0.542 57.383 58.000 -0.125 0.000 1.161 147 F CB 0.503 39.460 39.000 -0.072 0.000 1.265 147 F HN -0.039 nan 8.300 nan 0.000 0.530 148 V N 7.275 126.943 119.914 -0.409 0.000 2.472 148 V HA 0.375 4.452 4.120 -0.072 0.000 0.290 148 V C -0.116 175.711 176.094 -0.444 0.000 1.037 148 V CA -0.863 61.189 62.300 -0.414 0.000 0.908 148 V CB 1.760 33.166 31.823 -0.695 0.000 0.985 148 V HN 0.542 nan 8.190 nan 0.000 0.454 149 L N 4.085 125.137 121.223 -0.286 0.000 2.319 149 L HA 0.701 4.998 4.340 -0.072 0.000 0.281 149 L C 0.713 177.525 176.870 -0.096 0.000 1.005 149 L CA -0.251 54.451 54.840 -0.230 0.000 0.828 149 L CB 1.642 43.534 42.059 -0.278 0.000 1.227 149 L HN 0.797 nan 8.230 nan 0.000 0.415 150 G N 0.312 109.121 108.800 0.015 0.000 2.502 150 G HA2 0.473 4.390 3.960 -0.072 0.000 0.305 150 G HA3 0.473 4.390 3.960 -0.072 0.000 0.305 150 G C 0.500 175.525 174.900 0.208 0.000 1.190 150 G CA -0.011 45.177 45.100 0.146 0.000 0.933 150 G HN 0.609 nan 8.290 nan 0.000 0.503 151 T N -2.760 111.915 114.554 0.202 0.000 3.170 151 T HA 0.289 4.595 4.350 -0.072 0.000 0.288 151 T C 0.515 175.300 174.700 0.141 0.000 0.992 151 T CA -0.294 61.894 62.100 0.146 0.000 0.909 151 T CB -0.038 68.876 68.868 0.076 0.000 1.133 151 T HN 0.535 nan 8.240 nan 0.000 0.530 152 N N 0.472 119.288 118.700 0.193 0.000 2.453 152 N HA 0.022 4.719 4.740 -0.072 0.000 0.267 152 N C 0.827 176.423 175.510 0.143 0.000 1.482 152 N CA 0.004 53.137 53.050 0.139 0.000 0.841 152 N CB 0.711 39.276 38.487 0.129 0.000 1.408 152 N HN 0.181 nan 8.380 nan 0.000 0.490 153 E N 1.036 121.275 120.200 0.065 0.000 2.153 153 E HA -0.138 4.168 4.350 -0.072 0.000 0.194 153 E C 0.653 177.122 176.600 -0.218 0.000 0.988 153 E CA 1.071 57.356 56.400 -0.191 0.000 0.811 153 E CB 0.361 29.584 29.700 -0.796 0.000 0.746 153 E HN 0.419 nan 8.360 nan 0.000 0.466 154 E N -0.081 120.007 120.200 -0.187 0.000 2.418 154 E HA -0.059 4.248 4.350 -0.072 0.000 0.197 154 E C 1.577 178.173 176.600 -0.007 0.000 1.026 154 E CA 1.137 57.476 56.400 -0.100 0.000 0.862 154 E CB 0.404 30.056 29.700 -0.081 0.000 0.799 154 E HN 0.468 nan 8.360 nan 0.000 0.518 155 T N -2.281 112.294 114.554 0.036 0.000 3.216 155 T HA 0.092 4.399 4.350 -0.072 0.000 0.167 155 T C 1.109 175.872 174.700 0.105 0.000 0.905 155 T CA -0.176 61.959 62.100 0.059 0.000 1.042 155 T CB -0.313 68.572 68.868 0.029 0.000 1.787 155 T HN -0.082 nan 8.240 nan 0.000 0.355 156 N N 1.123 119.849 118.700 0.044 0.000 2.204 156 N HA 0.217 4.913 4.740 -0.072 0.000 0.219 156 N C -0.239 175.048 175.510 -0.370 0.000 1.151 156 N CA -0.212 52.765 53.050 -0.121 0.000 0.867 156 N CB 0.040 38.418 38.487 -0.182 0.000 1.043 156 N HN 0.688 nan 8.380 nan 0.000 0.516 157 W N -0.928 120.420 121.300 0.079 0.000 6.554 157 W HA -0.254 4.364 4.660 -0.070 0.000 0.398 157 W C -0.606 176.010 176.519 0.162 0.000 1.492 157 W CA -0.216 57.220 57.345 0.153 0.000 1.078 157 W CB -2.522 27.054 29.460 0.193 0.000 2.653 157 W HN -0.100 nan 8.180 nan 0.000 1.591 158 V N 1.447 121.418 119.914 0.095 0.000 2.407 158 V HA -0.225 3.851 4.120 -0.072 0.000 0.248 158 V C 2.796 179.083 176.094 0.321 0.000 1.055 158 V CA 2.877 65.245 62.300 0.113 0.000 1.049 158 V CB -1.123 30.762 31.823 0.103 0.000 0.662 158 V HN 0.531 nan 8.190 nan 0.000 0.455 159 G N -0.272 108.729 108.800 0.335 0.000 2.404 159 G HA2 -0.239 3.678 3.960 -0.072 0.000 0.215 159 G HA3 -0.239 3.678 3.960 -0.072 0.000 0.215 159 G C 1.560 176.677 174.900 0.362 0.000 1.174 159 G CA 0.997 46.322 45.100 0.375 0.000 0.780 159 G HN 0.465 nan 8.290 nan 0.000 0.537 160 I N 1.134 121.898 120.570 0.322 0.000 2.439 160 I HA -0.027 4.100 4.170 -0.072 0.000 0.251 160 I C 2.104 178.440 176.117 0.365 0.000 1.139 160 I CA 1.452 62.890 61.300 0.229 0.000 1.438 160 I CB -0.248 37.756 38.000 0.007 0.000 1.085 160 I HN 0.253 nan 8.210 nan 0.000 0.427 161 D N -0.907 119.769 120.400 0.461 0.000 2.104 161 D HA -0.338 4.259 4.640 -0.072 0.000 0.194 161 D C 2.249 178.686 176.300 0.228 0.000 0.994 161 D CA 1.709 55.927 54.000 0.364 0.000 0.830 161 D CB -0.378 40.493 40.800 0.118 0.000 0.959 161 D HN 0.476 nan 8.370 nan 0.000 0.452 162 Y N -0.578 119.767 120.300 0.074 0.000 2.181 162 Y HA -0.247 4.265 4.550 -0.064 0.000 0.288 162 Y C 2.053 177.970 175.900 0.028 0.000 1.146 162 Y CA 1.895 59.955 58.100 -0.068 0.000 1.164 162 Y CB -0.749 37.434 38.460 -0.462 0.000 0.982 162 Y HN 0.157 nan 8.280 nan 0.000 0.515 163 Y N 0.444 120.836 120.300 0.152 0.000 2.128 163 Y HA -0.290 4.216 4.550 -0.073 0.000 0.284 163 Y C 2.033 177.864 175.900 -0.114 0.000 1.154 163 Y CA 2.194 60.263 58.100 -0.052 0.000 1.149 163 Y CB -0.593 37.843 38.460 -0.041 0.000 0.976 163 Y HN 0.156 nan 8.280 nan 0.000 0.505 164 L N 0.041 121.299 121.223 0.057 0.000 2.275 164 L HA -0.181 4.115 4.340 -0.072 0.000 0.215 164 L C 2.058 178.830 176.870 -0.163 0.000 1.119 164 L CA 1.325 56.138 54.840 -0.045 0.000 0.790 164 L CB -0.408 41.696 42.059 0.076 0.000 0.919 164 L HN 0.194 nan 8.230 nan 0.000 0.443 165 K N -1.266 119.029 120.400 -0.175 0.000 2.418 165 K HA -0.028 4.249 4.320 -0.072 0.000 0.195 165 K C 1.233 177.502 176.600 -0.552 0.000 1.035 165 K CA 0.538 56.643 56.287 -0.303 0.000 1.003 165 K CB 0.196 32.516 32.500 -0.299 0.000 0.793 165 K HN 0.352 nan 8.250 nan 0.000 0.494 166 H N -0.626 118.127 119.070 -0.528 0.000 3.017 166 H HA 0.213 4.727 4.556 -0.070 0.000 0.255 166 H C -0.127 174.898 175.328 -0.506 0.000 0.990 166 H CA 0.015 55.751 56.048 -0.521 0.000 1.205 166 H CB 0.817 30.193 29.762 -0.644 0.000 1.460 166 H HN -0.083 nan 8.280 nan 0.000 0.478 167 E N 0.654 120.507 120.200 -0.578 0.000 2.320 167 E HA 0.351 4.658 4.350 -0.072 0.000 0.264 167 E C -2.530 173.829 176.600 -0.401 0.000 0.923 167 E CA -2.424 53.613 56.400 -0.604 0.000 0.796 167 E CB 1.148 30.140 29.700 -1.179 0.000 1.262 167 E HN -0.036 nan 8.360 nan 0.000 0.428 168 P HA 0.089 nan 4.420 nan 0.000 0.269 168 P C -0.493 176.785 177.300 -0.035 0.000 1.209 168 P CA 0.089 63.126 63.100 -0.105 0.000 0.776 168 P CB 0.355 32.023 31.700 -0.053 0.000 0.876 169 T N 4.494 119.062 114.554 0.023 0.000 2.832 169 T HA 0.284 4.591 4.350 -0.072 0.000 0.296 169 T C -2.064 172.689 174.700 0.089 0.000 0.968 169 T CA -0.834 61.346 62.100 0.133 0.000 1.107 169 T CB -0.110 68.847 68.868 0.150 0.000 0.916 169 T HN 0.288 nan 8.240 nan 0.000 0.517 170 P HA 0.181 nan 4.420 nan 0.000 0.272 170 P C 0.512 177.793 177.300 -0.032 0.000 1.223 170 P CA -0.369 62.700 63.100 -0.052 0.000 0.784 170 P CB 0.611 32.182 31.700 -0.214 0.000 0.923 171 D N 0.886 121.270 120.400 -0.026 0.000 2.194 171 D HA 0.012 4.609 4.640 -0.072 0.000 0.204 171 D C 0.916 177.206 176.300 -0.016 0.000 0.964 171 D CA 1.317 55.314 54.000 -0.005 0.000 0.846 171 D CB 0.242 41.040 40.800 -0.002 0.000 0.962 171 D HN 0.393 nan 8.370 nan 0.000 0.490 172 I N -2.002 118.538 120.570 -0.051 0.000 2.686 172 I HA 0.593 4.720 4.170 -0.072 0.000 0.295 172 I C -1.006 175.036 176.117 -0.124 0.000 1.114 172 I CA -1.020 60.253 61.300 -0.044 0.000 1.038 172 I CB 2.827 40.826 38.000 -0.001 0.000 1.238 172 I HN -0.412 nan 8.210 nan 0.000 0.420 173 V N 5.064 124.901 119.914 -0.129 0.000 2.969 173 V HA 0.614 4.691 4.120 -0.072 0.000 0.304 173 V C -1.158 174.916 176.094 -0.033 0.000 1.192 173 V CA -0.453 61.693 62.300 -0.257 0.000 0.962 173 V CB 2.274 33.672 31.823 -0.708 0.000 1.045 173 V HN 0.799 nan 8.190 nan 0.000 0.428 174 F N 1.421 121.289 119.950 -0.137 0.000 2.613 174 F HA 0.892 5.377 4.527 -0.071 0.000 0.310 174 F C -0.551 175.220 175.800 -0.049 0.000 1.085 174 F CA -0.962 57.017 58.000 -0.035 0.000 0.945 174 F CB 2.073 41.093 39.000 0.034 0.000 1.298 174 F HN 0.372 nan 8.300 nan 0.000 0.455 175 S N 2.831 118.668 115.700 0.230 0.000 2.552 175 S HA 0.584 5.010 4.470 -0.072 0.000 0.314 175 S C -2.848 171.885 174.600 0.221 0.000 1.099 175 S CA -1.685 56.568 58.200 0.088 0.000 1.070 175 S CB 1.464 64.744 63.200 0.133 0.000 0.998 175 S HN 0.564 nan 8.310 nan 0.000 0.474 176 P HA 0.327 nan 4.420 nan 0.000 0.225 176 P C -0.906 176.430 177.300 0.060 0.000 1.830 176 P CA 0.053 63.221 63.100 0.114 0.000 1.051 176 P CB -0.033 31.579 31.700 -0.147 0.000 1.929 177 D N 1.017 121.455 120.400 0.064 0.000 2.996 177 D HA 0.430 5.027 4.640 -0.072 0.000 0.343 177 D C 0.084 176.391 176.300 0.012 0.000 1.574 177 D CA -0.328 53.698 54.000 0.044 0.000 0.773 177 D CB 0.436 41.293 40.800 0.096 0.000 1.241 177 D HN 0.214 nan 8.370 nan 0.000 0.469 178 A N 0.018 122.812 122.820 -0.043 0.000 3.082 178 A HA 0.743 5.020 4.320 -0.072 0.000 0.167 178 A C -0.945 176.532 177.584 -0.179 0.000 1.017 178 A CA -0.425 51.557 52.037 -0.092 0.000 1.746 178 A CB 0.657 19.624 19.000 -0.054 0.000 2.374 178 A HN 0.141 nan 8.150 nan 0.000 0.935 179 E N -1.287 118.784 120.200 -0.215 0.000 2.456 179 E HA 0.639 4.946 4.350 -0.072 0.000 0.276 179 E C -1.662 174.709 176.600 -0.383 0.000 0.981 179 E CA -0.756 55.464 56.400 -0.300 0.000 0.814 179 E CB 1.148 30.757 29.700 -0.153 0.000 1.382 179 E HN 0.506 nan 8.360 nan 0.000 0.459 180 Y N -0.435 119.733 120.300 -0.220 0.000 2.392 180 Y HA 0.227 4.735 4.550 -0.071 0.000 0.323 180 Y C -1.563 174.133 175.900 -0.340 0.000 1.291 180 Y CA -1.982 55.866 58.100 -0.421 0.000 1.345 180 Y CB 0.934 39.041 38.460 -0.588 0.000 1.320 180 Y HN 0.421 nan 8.280 nan 0.000 0.518 181 P HA -0.050 nan 4.420 nan 0.000 0.215 181 P C -0.562 176.707 177.300 -0.053 0.000 1.157 181 P CA 1.543 64.268 63.100 -0.625 0.000 0.859 181 P CB 0.895 32.403 31.700 -0.320 0.000 0.786 182 I N -2.419 118.176 120.570 0.042 0.000 2.828 182 I HA 0.223 4.350 4.170 -0.072 0.000 0.295 182 I C -1.816 174.348 176.117 0.078 0.000 1.459 182 I CA -1.061 60.336 61.300 0.161 0.000 1.015 182 I CB 1.904 39.981 38.000 0.128 0.000 1.345 182 I HN -0.415 nan 8.210 nan 0.000 0.449 183 I N 6.783 127.404 120.570 0.085 0.000 2.371 183 I HA 0.269 4.396 4.170 -0.072 0.000 0.282 183 I C 0.414 176.570 176.117 0.065 0.000 1.031 183 I CA -0.331 61.007 61.300 0.064 0.000 1.180 183 I CB 0.629 38.660 38.000 0.052 0.000 1.336 183 I HN 0.619 nan 8.210 nan 0.000 0.467 184 N N 3.777 122.497 118.700 0.033 0.000 2.236 184 N HA 0.119 4.816 4.740 -0.072 0.000 0.196 184 N C 0.370 175.834 175.510 -0.077 0.000 1.114 184 N CA -0.062 52.959 53.050 -0.048 0.000 0.859 184 N CB 1.581 39.985 38.487 -0.139 0.000 0.982 184 N HN 0.541 nan 8.380 nan 0.000 0.493 185 G N 0.206 109.045 108.800 0.065 0.000 2.719 185 G HA2 0.501 4.417 3.960 -0.072 0.000 0.298 185 G HA3 0.501 4.417 3.960 -0.072 0.000 0.298 185 G C -1.583 173.397 174.900 0.132 0.000 1.411 185 G CA -0.599 44.586 45.100 0.143 0.000 0.991 185 G HN 0.137 nan 8.290 nan 0.000 0.509 186 E N 1.956 122.240 120.200 0.141 0.000 2.263 186 E HA 0.268 4.575 4.350 -0.072 0.000 0.268 186 E C -0.650 175.969 176.600 0.031 0.000 0.884 186 E CA -0.709 55.743 56.400 0.086 0.000 0.766 186 E CB 2.399 32.154 29.700 0.091 0.000 1.196 186 E HN 0.578 nan 8.360 nan 0.000 0.416 187 Q N 0.903 120.694 119.800 -0.015 0.000 2.492 187 Q HA 0.333 4.629 4.340 -0.072 0.000 0.238 187 Q C 0.702 176.554 176.000 -0.246 0.000 1.045 187 Q CA -0.156 55.579 55.803 -0.113 0.000 0.934 187 Q CB 0.560 29.260 28.738 -0.063 0.000 1.276 187 Q HN 0.670 nan 8.270 nan 0.000 0.521 188 G N 0.388 108.800 108.800 -0.647 0.000 2.606 188 G HA2 0.442 4.359 3.960 -0.072 0.000 0.252 188 G HA3 0.442 4.359 3.960 -0.072 0.000 0.252 188 G C -0.518 174.073 174.900 -0.515 0.000 1.206 188 G CA -0.437 44.098 45.100 -0.942 0.000 0.861 188 G HN 0.475 nan 8.290 nan 0.000 0.561 189 I N 0.457 121.013 120.570 -0.024 0.000 2.569 189 I HA 0.547 4.673 4.170 -0.072 0.000 0.290 189 I C -0.611 175.859 176.117 0.587 0.000 1.088 189 I CA -0.633 60.845 61.300 0.297 0.000 1.047 189 I CB 1.995 40.112 38.000 0.195 0.000 1.237 189 I HN 0.669 nan 8.210 nan 0.000 0.421 190 F N 2.193 122.332 119.950 0.316 0.000 2.741 190 F HA 0.705 5.189 4.527 -0.072 0.000 0.313 190 F C -1.604 174.306 175.800 0.183 0.000 1.153 190 F CA -0.646 57.511 58.000 0.261 0.000 0.931 190 F CB 2.104 41.240 39.000 0.226 0.000 1.335 190 F HN 0.184 nan 8.300 nan 0.000 0.460 191 T N 3.084 117.531 114.554 -0.180 0.000 2.840 191 T HA 0.478 4.785 4.350 -0.072 0.000 0.287 191 T C -0.667 173.763 174.700 -0.450 0.000 0.991 191 T CA -0.516 61.401 62.100 -0.304 0.000 0.964 191 T CB 1.471 70.314 68.868 -0.043 0.000 0.954 191 T HN 0.550 nan 8.240 nan 0.000 0.438 192 L N 3.448 124.341 121.223 -0.550 0.000 2.367 192 L HA 0.334 4.631 4.340 -0.072 0.000 0.275 192 L C 0.626 177.324 176.870 -0.287 0.000 1.129 192 L CA -0.162 54.388 54.840 -0.484 0.000 0.839 192 L CB 0.510 42.270 42.059 -0.498 0.000 1.133 192 L HN 0.579 nan 8.230 nan 0.000 0.453 193 E N 4.087 124.119 120.200 -0.280 0.000 2.102 193 E HA 0.332 4.639 4.350 -0.072 0.000 0.263 193 E C -1.227 175.241 176.600 -0.220 0.000 0.894 193 E CA -0.392 55.933 56.400 -0.124 0.000 0.746 193 E CB 1.126 30.793 29.700 -0.055 0.000 1.129 193 E HN 0.257 nan 8.360 nan 0.000 0.416 194 F N 1.570 121.493 119.950 -0.045 0.000 2.399 194 F HA 0.267 4.750 4.527 -0.073 0.000 0.334 194 F C 0.726 176.489 175.800 -0.062 0.000 1.097 194 F CA -0.582 57.341 58.000 -0.127 0.000 1.076 194 F CB 1.594 40.480 39.000 -0.189 0.000 1.162 194 F HN 0.218 nan 8.300 nan 0.000 0.495 195 S N 2.335 118.056 115.700 0.034 0.000 2.733 195 S HA 0.586 5.013 4.470 -0.072 0.000 0.294 195 S C -1.057 173.526 174.600 -0.028 0.000 1.149 195 S CA -0.775 57.467 58.200 0.071 0.000 1.034 195 S CB 0.136 63.348 63.200 0.020 0.000 1.015 195 S HN 0.354 nan 8.310 nan 0.000 0.486 196 F N 2.830 122.838 119.950 0.095 0.000 2.443 196 F HA 0.343 4.826 4.527 -0.073 0.000 0.353 196 F C 1.313 177.143 175.800 0.050 0.000 1.101 196 F CA -0.365 57.686 58.000 0.086 0.000 1.226 196 F CB 0.943 40.047 39.000 0.173 0.000 1.140 196 F HN 0.394 nan 8.300 nan 0.000 0.557 197 K N 2.784 123.271 120.400 0.145 0.000 2.355 197 K HA 0.073 4.349 4.320 -0.072 0.000 0.270 197 K C -0.191 176.478 176.600 0.116 0.000 1.003 197 K CA -0.555 55.790 56.287 0.096 0.000 0.957 197 K CB 0.320 32.858 32.500 0.065 0.000 0.939 197 K HN 0.528 nan 8.250 nan 0.000 0.482 198 N N 2.414 121.152 118.700 0.063 0.000 2.492 198 N HA 0.003 4.699 4.740 -0.072 0.000 0.260 198 N C -0.634 174.911 175.510 0.059 0.000 1.215 198 N CA 0.599 53.675 53.050 0.043 0.000 0.923 198 N CB 0.489 38.980 38.487 0.006 0.000 1.092 198 N HN 0.511 nan 8.380 nan 0.000 0.448 199 D N 0.461 120.897 120.400 0.062 0.000 2.312 199 D HA 0.032 4.629 4.640 -0.072 0.000 0.229 199 D C -0.499 175.844 176.300 0.072 0.000 1.337 199 D CA -0.382 53.662 54.000 0.074 0.000 0.964 199 D CB 0.544 41.407 40.800 0.105 0.000 1.456 199 D HN 0.313 nan 8.370 nan 0.000 0.547 200 D N 1.647 122.078 120.400 0.052 0.000 2.378 200 D HA -0.035 4.561 4.640 -0.072 0.000 0.227 200 D C -0.110 176.244 176.300 0.091 0.000 1.012 200 D CA 0.506 54.541 54.000 0.057 0.000 0.905 200 D CB 0.437 41.257 40.800 0.034 0.000 0.895 200 D HN 0.354 nan 8.370 nan 0.000 0.532 201 T N 1.953 116.560 114.554 0.088 0.000 2.765 201 T HA -0.086 4.221 4.350 -0.072 0.000 0.275 201 T C 0.450 175.215 174.700 0.109 0.000 1.007 201 T CA 0.332 62.484 62.100 0.086 0.000 1.175 201 T CB 0.563 69.479 68.868 0.081 0.000 0.993 201 T HN -0.073 nan 8.240 nan 0.000 0.510 202 K N 1.911 122.362 120.400 0.086 0.000 2.185 202 K HA 0.643 4.919 4.320 -0.072 0.000 0.271 202 K C 0.666 177.299 176.600 0.055 0.000 1.013 202 K CA -0.140 56.194 56.287 0.079 0.000 0.943 202 K CB 1.239 33.769 32.500 0.049 0.000 0.998 202 K HN 0.763 nan 8.250 nan 0.000 0.468 203 G N 0.261 109.084 108.800 0.037 0.000 2.798 203 G HA2 0.165 4.082 3.960 -0.072 0.000 0.286 203 G HA3 0.165 4.082 3.960 -0.072 0.000 0.286 203 G C -0.374 174.483 174.900 -0.071 0.000 1.389 203 G CA -0.604 44.503 45.100 0.012 0.000 0.894 203 G HN 0.494 nan 8.290 nan 0.000 0.488 204 D N -1.015 119.322 120.400 -0.105 0.000 2.144 204 D HA -0.004 4.593 4.640 -0.072 0.000 0.199 204 D C -0.071 175.916 176.300 -0.523 0.000 0.984 204 D CA 1.485 55.322 54.000 -0.273 0.000 0.834 204 D CB 0.015 40.671 40.800 -0.240 0.000 0.955 204 D HN 0.284 nan 8.370 nan 0.000 0.465 205 Y N -0.762 119.311 120.300 -0.378 0.000 2.487 205 Y HA 0.466 4.973 4.550 -0.072 0.000 0.337 205 Y C 0.082 175.704 175.900 -0.463 0.000 1.076 205 Y CA -0.946 56.784 58.100 -0.617 0.000 1.115 205 Y CB 2.011 39.655 38.460 -1.360 0.000 1.235 205 Y HN -0.417 nan 8.280 nan 0.000 0.468 206 V N 3.639 123.496 119.914 -0.094 0.000 2.540 206 V HA 0.273 4.349 4.120 -0.072 0.000 0.302 206 V C -0.992 175.288 176.094 0.311 0.000 1.035 206 V CA -0.856 61.458 62.300 0.024 0.000 0.873 206 V CB 1.923 33.606 31.823 -0.232 0.000 0.992 206 V HN 0.507 nan 8.190 nan 0.000 0.428 207 L N 4.263 125.726 121.223 0.401 0.000 2.328 207 L HA 0.413 4.710 4.340 -0.072 0.000 0.280 207 L C 1.147 178.167 176.870 0.249 0.000 1.111 207 L CA 0.480 55.487 54.840 0.277 0.000 0.909 207 L CB 0.106 42.102 42.059 -0.105 0.000 1.277 207 L HN 0.619 nan 8.230 nan 0.000 0.433 208 D N 2.797 123.303 120.400 0.178 0.000 2.117 208 D HA -0.126 4.471 4.640 -0.072 0.000 0.197 208 D C 0.473 176.899 176.300 0.210 0.000 0.987 208 D CA 1.299 55.399 54.000 0.167 0.000 0.829 208 D CB 0.345 41.196 40.800 0.084 0.000 0.961 208 D HN 0.491 nan 8.370 nan 0.000 0.460 209 K N -1.347 119.171 120.400 0.196 0.000 2.562 209 K HA 0.368 4.645 4.320 -0.072 0.000 0.267 209 K C -2.152 174.597 176.600 0.247 0.000 0.938 209 K CA -0.631 55.781 56.287 0.209 0.000 0.840 209 K CB 1.843 34.408 32.500 0.109 0.000 1.390 209 K HN -0.113 nan 8.250 nan 0.000 0.428 210 F N 3.574 123.584 119.950 0.100 0.000 2.787 210 F HA 0.485 4.968 4.527 -0.072 0.000 0.340 210 F C -1.595 174.295 175.800 0.150 0.000 1.232 210 F CA -0.546 57.504 58.000 0.082 0.000 1.051 210 F CB 1.178 40.211 39.000 0.056 0.000 1.330 210 F HN 0.259 nan 8.300 nan 0.000 0.522 211 K N 5.096 125.503 120.400 0.012 0.000 2.468 211 K HA 0.916 5.193 4.320 -0.072 0.000 0.252 211 K C -1.473 175.139 176.600 0.019 0.000 0.932 211 K CA -0.914 55.448 56.287 0.125 0.000 0.794 211 K CB 2.000 34.559 32.500 0.098 0.000 1.241 211 K HN 0.683 nan 8.250 nan 0.000 0.428 212 A N 0.315 123.254 122.820 0.199 0.000 2.605 212 A HA 0.839 5.116 4.320 -0.072 0.000 0.294 212 A C -0.836 176.955 177.584 0.344 0.000 1.062 212 A CA -0.174 51.967 52.037 0.174 0.000 0.682 212 A CB 1.936 20.941 19.000 0.009 0.000 1.278 212 A HN 0.964 nan 8.150 nan 0.000 0.410 213 G N 0.197 109.145 108.800 0.247 0.000 2.957 213 G HA2 0.434 4.351 3.960 -0.072 0.000 0.636 213 G HA3 0.434 4.351 3.960 -0.072 0.000 0.636 213 G C -0.405 174.588 174.900 0.154 0.000 1.401 213 G CA -0.156 45.086 45.100 0.237 0.000 0.941 213 G HN 1.013 nan 8.290 nan 0.000 0.610 214 I N 0.443 121.092 120.570 0.133 0.000 3.883 214 I HA 0.556 4.683 4.170 -0.072 0.000 0.305 214 I C 1.353 177.514 176.117 0.074 0.000 1.247 214 I CA 1.155 62.516 61.300 0.101 0.000 1.350 214 I CB -0.122 37.940 38.000 0.103 0.000 1.194 214 I HN 1.426 nan 8.210 nan 0.000 0.441 215 A N 0.482 123.345 122.820 0.071 0.000 2.597 215 A HA 0.440 4.717 4.320 -0.072 0.000 0.292 215 A C 0.767 178.381 177.584 0.051 0.000 1.057 215 A CA 0.321 52.382 52.037 0.040 0.000 0.674 215 A CB 0.154 19.148 19.000 -0.010 0.000 1.278 215 A HN 0.152 nan 8.150 nan 0.000 0.416 216 T N -1.238 113.341 114.554 0.042 0.000 2.962 216 T HA -0.108 4.199 4.350 -0.072 0.000 0.270 216 T C 0.696 175.426 174.700 0.049 0.000 1.088 216 T CA 1.746 63.875 62.100 0.048 0.000 1.127 216 T CB -0.557 68.340 68.868 0.048 0.000 0.883 216 T HN 0.919 nan 8.240 nan 0.000 0.493 217 N N 0.856 119.576 118.700 0.033 0.000 2.376 217 N HA 0.316 5.013 4.740 -0.072 0.000 0.249 217 N C -0.614 174.920 175.510 0.040 0.000 1.140 217 N CA -0.584 52.478 53.050 0.020 0.000 0.870 217 N CB 0.590 39.091 38.487 0.023 0.000 1.124 217 N HN 0.394 nan 8.380 nan 0.000 0.505 218 V N 0.115 120.074 119.914 0.076 0.000 2.891 218 V HA 0.498 4.574 4.120 -0.072 0.000 0.304 218 V C -0.593 175.582 176.094 0.135 0.000 1.171 218 V CA -0.565 61.808 62.300 0.121 0.000 0.943 218 V CB 1.801 33.702 31.823 0.130 0.000 1.037 218 V HN 0.423 nan 8.190 nan 0.000 0.427 219 T N 5.130 119.774 114.554 0.149 0.000 2.882 219 T HA 0.559 4.866 4.350 -0.072 0.000 0.287 219 T C -2.644 172.170 174.700 0.190 0.000 1.014 219 T CA -1.561 60.657 62.100 0.197 0.000 1.049 219 T CB 1.363 70.348 68.868 0.194 0.000 1.001 219 T HN 0.653 nan 8.240 nan 0.000 0.525 220 P HA 0.178 nan 4.420 nan 0.000 0.282 220 P C 0.138 177.507 177.300 0.114 0.000 1.262 220 P CA -0.248 62.953 63.100 0.169 0.000 0.773 220 P CB 1.443 33.255 31.700 0.187 0.000 0.879 221 Q N 3.392 123.246 119.800 0.090 0.000 2.083 221 Q HA -0.011 4.286 4.340 -0.072 0.000 0.198 221 Q C 0.091 176.116 176.000 0.041 0.000 0.969 221 Q CA 1.639 57.477 55.803 0.059 0.000 0.838 221 Q CB 0.070 28.837 28.738 0.048 0.000 0.900 221 Q HN 0.335 nan 8.270 nan 0.000 0.436 222 V N -0.003 119.933 119.914 0.037 0.000 2.789 222 V HA 0.511 4.588 4.120 -0.072 0.000 0.311 222 V C -0.637 175.436 176.094 -0.036 0.000 1.073 222 V CA -0.843 61.460 62.300 0.006 0.000 0.921 222 V CB 2.182 34.012 31.823 0.011 0.000 1.009 222 V HN 0.065 nan 8.190 nan 0.000 0.426 223 T N 3.985 118.482 114.554 -0.096 0.000 2.876 223 T HA 0.630 4.937 4.350 -0.072 0.000 0.289 223 T C -0.576 173.975 174.700 -0.248 0.000 1.014 223 T CA -0.692 61.265 62.100 -0.239 0.000 0.986 223 T CB 1.532 70.156 68.868 -0.406 0.000 1.021 223 T HN 0.595 nan 8.240 nan 0.000 0.458 224 R N 1.130 121.454 120.500 -0.294 0.000 2.621 224 R HA 0.832 5.129 4.340 -0.072 0.000 0.292 224 R C -1.081 175.040 176.300 -0.298 0.000 0.969 224 R CA -0.833 55.130 56.100 -0.229 0.000 0.887 224 R CB 2.139 32.365 30.300 -0.124 0.000 1.180 224 R HN 0.717 nan 8.270 nan 0.000 0.450 225 A N 1.347 124.020 122.820 -0.244 0.000 2.539 225 A HA 0.713 4.990 4.320 -0.072 0.000 0.296 225 A C -1.019 176.494 177.584 -0.118 0.000 1.073 225 A CA -0.639 51.304 52.037 -0.157 0.000 0.700 225 A CB 2.330 21.257 19.000 -0.122 0.000 1.296 225 A HN 0.506 nan 8.150 nan 0.000 0.405 226 T N 1.962 116.494 114.554 -0.038 0.000 2.841 226 T HA 0.618 4.924 4.350 -0.072 0.000 0.285 226 T C -0.248 174.460 174.700 0.013 0.000 0.991 226 T CA -0.112 61.954 62.100 -0.057 0.000 0.966 226 T CB 0.539 69.388 68.868 -0.030 0.000 0.962 226 T HN 0.844 nan 8.240 nan 0.000 0.438 227 I N -0.491 120.072 120.570 -0.011 0.000 2.957 227 I HA 0.930 5.057 4.170 -0.072 0.000 0.310 227 I C -0.622 175.523 176.117 0.047 0.000 1.063 227 I CA -0.818 60.546 61.300 0.105 0.000 1.033 227 I CB 2.492 40.619 38.000 0.213 0.000 1.230 227 I HN 0.388 nan 8.210 nan 0.000 0.447 228 S N 1.182 116.924 115.700 0.070 0.000 2.547 228 S HA 0.960 5.387 4.470 -0.072 0.000 0.281 228 S C -0.292 174.273 174.600 -0.058 0.000 1.118 228 S CA -0.279 57.916 58.200 -0.007 0.000 0.947 228 S CB 1.762 64.934 63.200 -0.046 0.000 1.053 228 S HN 1.322 nan 8.310 nan 0.000 0.482 229 G N 2.505 111.223 108.800 -0.136 0.000 2.324 229 G HA2 0.434 4.350 3.960 -0.072 0.000 0.293 229 G HA3 0.434 4.350 3.960 -0.072 0.000 0.293 229 G C -3.592 171.111 174.900 -0.328 0.000 1.297 229 G CA -0.686 44.136 45.100 -0.463 0.000 0.853 229 G HN 0.478 nan 8.290 nan 0.000 0.535 230 P HA 0.328 nan 4.420 nan 0.000 0.281 230 P C -0.741 176.554 177.300 -0.009 0.000 1.281 230 P CA 0.058 63.044 63.100 -0.191 0.000 0.811 230 P CB 0.727 32.300 31.700 -0.211 0.000 1.154 231 D N -0.290 120.125 120.400 0.025 0.000 2.692 231 D HA -0.163 4.434 4.640 -0.072 0.000 0.233 231 D C 1.169 177.532 176.300 0.105 0.000 1.172 231 D CA 0.450 54.493 54.000 0.072 0.000 0.636 231 D CB -1.331 39.528 40.800 0.098 0.000 1.028 231 D HN 0.371 nan 8.370 nan 0.000 0.419 232 L N -0.073 121.219 121.223 0.115 0.000 2.201 232 L HA -0.153 4.144 4.340 -0.072 0.000 0.212 232 L C 2.534 179.461 176.870 0.096 0.000 1.105 232 L CA 0.881 55.826 54.840 0.176 0.000 0.775 232 L CB -0.195 42.007 42.059 0.237 0.000 0.913 232 L HN 0.015 nan 8.230 nan 0.000 0.440 233 E N 0.445 120.681 120.200 0.061 0.000 2.106 233 E HA -0.172 4.135 4.350 -0.072 0.000 0.192 233 E C 2.303 178.888 176.600 -0.025 0.000 0.984 233 E CA 1.351 57.761 56.400 0.016 0.000 0.806 233 E CB -0.070 29.646 29.700 0.027 0.000 0.750 233 E HN 0.477 nan 8.360 nan 0.000 0.458 234 A N 0.866 123.693 122.820 0.011 0.000 1.929 234 A HA -0.078 4.199 4.320 -0.072 0.000 0.216 234 A C 2.567 180.160 177.584 0.015 0.000 1.176 234 A CA 0.980 53.035 52.037 0.029 0.000 0.628 234 A CB -0.430 18.614 19.000 0.073 0.000 0.816 234 A HN 0.119 nan 8.150 nan 0.000 0.444 235 V N 0.441 120.336 119.914 -0.032 0.000 2.358 235 V HA -0.256 3.821 4.120 -0.072 0.000 0.246 235 V C 2.505 178.387 176.094 -0.352 0.000 1.047 235 V CA 2.306 64.550 62.300 -0.093 0.000 1.035 235 V CB -0.676 31.045 31.823 -0.169 0.000 0.658 235 V HN 0.709 nan 8.190 nan 0.000 0.452 236 K N -0.048 119.898 120.400 -0.757 0.000 2.057 236 K HA -0.219 4.058 4.320 -0.072 0.000 0.207 236 K C 2.162 178.542 176.600 -0.367 0.000 1.049 236 K CA 1.654 57.288 56.287 -1.089 0.000 0.931 236 K CB -0.251 31.830 32.500 -0.699 0.000 0.714 236 K HN 0.326 nan 8.250 nan 0.000 0.440 237 L N 0.993 122.115 121.223 -0.169 0.000 2.046 237 L HA -0.109 4.188 4.340 -0.072 0.000 0.208 237 L C 2.262 179.141 176.870 0.016 0.000 1.077 237 L CA 2.051 56.861 54.840 -0.050 0.000 0.747 237 L CB -0.645 41.409 42.059 -0.009 0.000 0.896 237 L HN 0.280 nan 8.230 nan 0.000 0.432 238 A N -1.717 121.161 122.820 0.097 0.000 1.930 238 A HA -0.276 4.001 4.320 -0.072 0.000 0.217 238 A C 2.269 180.034 177.584 0.301 0.000 1.175 238 A CA 1.686 53.885 52.037 0.270 0.000 0.627 238 A CB -1.100 18.163 19.000 0.438 0.000 0.815 238 A HN 0.582 nan 8.150 nan 0.000 0.443 239 Y N 1.142 121.374 120.300 -0.114 0.000 2.181 239 Y HA -0.184 4.323 4.550 -0.073 0.000 0.288 239 Y C 2.323 178.093 175.900 -0.216 0.000 1.146 239 Y CA 2.010 59.742 58.100 -0.613 0.000 1.164 239 Y CB -0.115 37.871 38.460 -0.789 0.000 0.982 239 Y HN 0.378 nan 8.280 nan 0.000 0.515 240 E N -0.744 119.358 120.200 -0.162 0.000 2.110 240 E HA -0.214 4.093 4.350 -0.072 0.000 0.193 240 E C 2.434 178.959 176.600 -0.124 0.000 0.988 240 E CA 1.316 57.617 56.400 -0.166 0.000 0.804 240 E CB -0.708 28.949 29.700 -0.071 0.000 0.745 240 E HN 0.418 nan 8.360 nan 0.000 0.458 241 S N 0.208 115.889 115.700 -0.032 0.000 2.368 241 S HA -0.136 4.291 4.470 -0.072 0.000 0.224 241 S C 1.810 176.427 174.600 0.029 0.000 1.029 241 S CA 0.722 58.929 58.200 0.013 0.000 0.988 241 S CB -0.324 62.918 63.200 0.071 0.000 0.838 241 S HN 0.280 nan 8.310 nan 0.000 0.462 242 F N 2.157 122.048 119.950 -0.099 0.000 2.102 242 F HA -0.013 4.470 4.527 -0.073 0.000 0.298 242 F C 1.815 177.496 175.800 -0.198 0.000 1.105 242 F CA 1.585 59.542 58.000 -0.072 0.000 1.239 242 F CB -0.367 38.628 39.000 -0.009 0.000 0.991 242 F HN 0.191 nan 8.300 nan 0.000 0.474 243 L N -0.018 121.065 121.223 -0.234 0.000 2.017 243 L HA -0.201 4.095 4.340 -0.072 0.000 0.208 243 L C 2.855 179.551 176.870 -0.289 0.000 1.073 243 L CA 1.213 55.843 54.840 -0.350 0.000 0.745 243 L CB -1.393 40.428 42.059 -0.397 0.000 0.894 243 L HN 0.260 nan 8.230 nan 0.000 0.432 244 A N 0.060 122.757 122.820 -0.204 0.000 1.908 244 A HA -0.299 3.978 4.320 -0.072 0.000 0.218 244 A C 1.990 179.478 177.584 -0.159 0.000 1.181 244 A CA 2.215 54.161 52.037 -0.152 0.000 0.627 244 A CB -0.671 18.269 19.000 -0.099 0.000 0.818 244 A HN 0.456 nan 8.150 nan 0.000 0.445 245 D N -0.465 119.833 120.400 -0.170 0.000 2.117 245 D HA -0.126 4.471 4.640 -0.072 0.000 0.197 245 D C 1.574 177.746 176.300 -0.213 0.000 0.987 245 D CA 1.260 55.166 54.000 -0.158 0.000 0.829 245 D CB -0.027 40.696 40.800 -0.128 0.000 0.961 245 D HN 0.211 nan 8.370 nan 0.000 0.460 246 K N 0.532 120.714 120.400 -0.364 0.000 2.487 246 K HA 0.047 4.323 4.320 -0.072 0.000 0.192 246 K C -0.007 176.394 176.600 -0.331 0.000 1.027 246 K CA 0.117 56.174 56.287 -0.384 0.000 1.054 246 K CB 0.038 32.130 32.500 -0.679 0.000 0.824 246 K HN 0.344 nan 8.250 nan 0.000 0.510 247 E N 0.741 120.783 120.200 -0.264 0.000 2.340 247 E HA -0.201 4.105 4.350 -0.072 0.000 0.240 247 E C -0.598 175.857 176.600 -0.242 0.000 1.154 247 E CA 0.201 56.478 56.400 -0.205 0.000 0.717 247 E CB -1.628 27.983 29.700 -0.148 0.000 1.250 247 E HN 0.239 nan 8.360 nan 0.000 0.386 248 L N -0.600 120.449 121.223 -0.290 0.000 2.267 248 L HA 0.677 4.974 4.340 -0.072 0.000 0.264 248 L C 0.246 176.998 176.870 -0.197 0.000 1.021 248 L CA -1.014 53.659 54.840 -0.278 0.000 0.861 248 L CB 1.169 43.005 42.059 -0.372 0.000 1.443 248 L HN -0.020 nan 8.230 nan 0.000 0.475 249 D N -1.636 118.676 120.400 -0.147 0.000 2.592 249 D HA 0.787 5.384 4.640 -0.072 0.000 0.263 249 D C -0.673 175.595 176.300 -0.054 0.000 1.132 249 D CA 0.248 54.188 54.000 -0.100 0.000 0.996 249 D CB 2.561 43.321 40.800 -0.067 0.000 1.442 249 D HN 0.714 nan 8.370 nan 0.000 0.486 250 G N -0.463 108.335 108.800 -0.004 0.000 2.345 250 G HA2 0.503 4.420 3.960 -0.072 0.000 0.285 250 G HA3 0.503 4.420 3.960 -0.072 0.000 0.285 250 G C -1.582 173.406 174.900 0.147 0.000 1.297 250 G CA 0.078 45.235 45.100 0.095 0.000 0.875 250 G HN 1.069 nan 8.290 nan 0.000 0.506 251 S N -1.599 114.245 115.700 0.241 0.000 2.596 251 S HA 0.816 5.242 4.470 -0.072 0.000 0.270 251 S C -1.601 173.161 174.600 0.270 0.000 1.155 251 S CA -0.744 57.589 58.200 0.221 0.000 0.827 251 S CB 2.336 65.599 63.200 0.105 0.000 1.130 251 S HN 1.811 nan 8.310 nan 0.000 0.467 252 F N 1.003 120.979 119.950 0.043 0.000 2.745 252 F HA 0.465 4.949 4.527 -0.071 0.000 0.343 252 F C -0.988 174.796 175.800 -0.027 0.000 1.196 252 F CA -0.248 57.715 58.000 -0.062 0.000 1.021 252 F CB 1.231 40.193 39.000 -0.063 0.000 1.297 252 F HN 0.615 nan 8.300 nan 0.000 0.486 253 E N 7.339 127.533 120.200 -0.010 0.000 2.113 253 E HA 0.357 4.664 4.350 -0.072 0.000 0.273 253 E C -0.412 176.169 176.600 -0.031 0.000 0.924 253 E CA -0.423 55.991 56.400 0.023 0.000 0.764 253 E CB 2.321 32.011 29.700 -0.017 0.000 1.104 253 E HN 0.612 nan 8.360 nan 0.000 0.406 254 I N 2.782 123.399 120.570 0.078 0.000 2.395 254 I HA 0.128 4.254 4.170 -0.072 0.000 0.289 254 I C 0.478 176.607 176.117 0.020 0.000 1.023 254 I CA -0.249 61.086 61.300 0.060 0.000 1.350 254 I CB 0.533 38.620 38.000 0.144 0.000 1.409 254 I HN 0.137 nan 8.210 nan 0.000 0.507 255 N N 6.974 125.670 118.700 -0.005 0.000 2.790 255 N HA 0.149 4.846 4.740 -0.072 0.000 0.256 255 N C -0.578 174.929 175.510 -0.005 0.000 1.409 255 N CA -0.189 52.856 53.050 -0.008 0.000 0.799 255 N CB 0.929 39.402 38.487 -0.023 0.000 1.170 255 N HN 0.647 nan 8.380 nan 0.000 0.507 256 D N 0.828 121.231 120.400 0.006 0.000 4.259 256 D HA -0.300 4.296 4.640 -0.072 0.000 0.150 256 D C 1.113 177.413 176.300 -0.001 0.000 0.731 256 D CA 1.658 55.659 54.000 0.002 0.000 1.138 256 D CB -0.379 40.418 40.800 -0.005 0.000 0.540 256 D HN 0.483 nan 8.370 nan 0.000 0.507 257 E N 1.527 121.719 120.200 -0.014 0.000 2.358 257 E HA 0.058 4.364 4.350 -0.072 0.000 0.195 257 E C 0.392 176.976 176.600 -0.027 0.000 1.010 257 E CA 1.092 57.476 56.400 -0.027 0.000 0.856 257 E CB 0.203 29.881 29.700 -0.036 0.000 0.795 257 E HN 0.418 nan 8.360 nan 0.000 0.504 258 S N -1.368 114.317 115.700 -0.025 0.000 2.671 258 S HA 0.861 5.288 4.470 -0.072 0.000 0.299 258 S C -0.586 173.970 174.600 -0.073 0.000 1.116 258 S CA -0.487 57.689 58.200 -0.040 0.000 0.912 258 S CB 1.976 65.151 63.200 -0.041 0.000 1.130 258 S HN 0.183 nan 8.310 nan 0.000 0.501 259 A N 0.896 123.623 122.820 -0.154 0.000 2.488 259 A HA 0.671 4.948 4.320 -0.072 0.000 0.298 259 A C -1.825 175.528 177.584 -0.386 0.000 1.044 259 A CA -0.760 51.082 52.037 -0.325 0.000 0.693 259 A CB 1.287 19.921 19.000 -0.610 0.000 1.272 259 A HN 0.742 nan 8.150 nan 0.000 0.402 260 D N 1.847 122.037 120.400 -0.350 0.000 2.274 260 D HA 0.554 5.151 4.640 -0.072 0.000 0.239 260 D C -0.380 175.688 176.300 -0.388 0.000 1.104 260 D CA 0.430 54.264 54.000 -0.278 0.000 0.840 260 D CB 1.236 41.942 40.800 -0.157 0.000 1.100 260 D HN 0.445 nan 8.370 nan 0.000 0.477 261 I N 1.423 121.766 120.570 -0.379 0.000 2.530 261 I HA 0.416 4.542 4.170 -0.072 0.000 0.297 261 I C -0.372 175.620 176.117 -0.208 0.000 1.011 261 I CA -1.070 59.995 61.300 -0.391 0.000 1.107 261 I CB 2.141 39.826 38.000 -0.526 0.000 1.285 261 I HN -0.102 nan 8.210 nan 0.000 0.436 262 V N 6.582 126.441 119.914 -0.092 0.000 2.588 262 V HA 0.474 4.551 4.120 -0.072 0.000 0.304 262 V C -0.625 175.525 176.094 0.094 0.000 1.042 262 V CA -0.591 61.695 62.300 -0.023 0.000 0.877 262 V CB 2.378 34.201 31.823 -0.000 0.000 0.996 262 V HN 0.511 nan 8.190 nan 0.000 0.425 263 L N 5.839 127.100 121.223 0.065 0.000 2.376 263 L HA 0.676 4.973 4.340 -0.072 0.000 0.275 263 L C -1.089 175.807 176.870 0.043 0.000 0.987 263 L CA -0.365 54.554 54.840 0.130 0.000 0.828 263 L CB 1.473 43.645 42.059 0.188 0.000 1.249 263 L HN 0.590 nan 8.230 nan 0.000 0.409 264 I N 5.144 125.726 120.570 0.020 0.000 2.330 264 I HA 0.497 4.624 4.170 -0.072 0.000 0.289 264 I C 0.639 176.732 176.117 -0.039 0.000 1.001 264 I CA -0.109 61.186 61.300 -0.007 0.000 1.193 264 I CB 1.452 39.443 38.000 -0.015 0.000 1.345 264 I HN 0.731 nan 8.210 nan 0.000 0.461 265 G N 4.553 113.342 108.800 -0.018 0.000 3.356 265 G HA2 0.430 4.347 3.960 -0.072 0.000 0.178 265 G HA3 0.430 4.347 3.960 -0.072 0.000 0.178 265 G C -1.088 173.804 174.900 -0.014 0.000 1.175 265 G CA -0.171 44.907 45.100 -0.036 0.000 0.840 265 G HN 0.489 nan 8.290 nan 0.000 0.658 266 Q N -0.151 119.663 119.800 0.023 0.000 2.309 266 Q HA 0.490 4.786 4.340 -0.072 0.000 0.254 266 Q C -0.293 175.736 176.000 0.049 0.000 0.938 266 Q CA -0.702 55.110 55.803 0.016 0.000 0.789 266 Q CB 1.322 30.060 28.738 -0.001 0.000 1.313 266 Q HN 0.770 nan 8.270 nan 0.000 0.438 267 G N 1.747 110.575 108.800 0.047 0.000 2.491 267 G HA2 0.555 4.472 3.960 -0.072 0.000 0.242 267 G HA3 0.555 4.472 3.960 -0.072 0.000 0.242 267 G C -0.769 174.171 174.900 0.066 0.000 1.266 267 G CA 0.309 45.455 45.100 0.077 0.000 0.844 267 G HN 0.637 nan 8.290 nan 0.000 0.571 268 A N 1.161 124.034 122.820 0.088 0.000 2.539 268 A HA 0.596 4.873 4.320 -0.072 0.000 0.296 268 A C -0.307 177.346 177.584 0.116 0.000 1.073 268 A CA -0.759 51.324 52.037 0.077 0.000 0.700 268 A CB 1.101 20.121 19.000 0.032 0.000 1.296 268 A HN 0.922 nan 8.150 nan 0.000 0.405 269 H N 1.525 120.597 119.070 0.004 0.000 3.064 269 H HA 0.153 4.666 4.556 -0.071 0.000 0.329 269 H C 1.438 176.773 175.328 0.011 0.000 1.020 269 H CA 0.921 56.940 56.048 -0.048 0.000 1.402 269 H CB 1.215 30.827 29.762 -0.250 0.000 1.379 269 H HN 0.762 nan 8.280 nan 0.000 0.594 270 A N 3.689 126.469 122.820 -0.067 0.000 2.131 270 A HA -0.188 4.088 4.320 -0.072 0.000 0.220 270 A C 2.365 180.053 177.584 0.174 0.000 1.158 270 A CA 1.617 53.696 52.037 0.070 0.000 0.665 270 A CB -0.559 18.464 19.000 0.039 0.000 0.795 270 A HN 0.773 nan 8.150 nan 0.000 0.460 271 S N -1.379 114.554 115.700 0.389 0.000 2.489 271 S HA 0.415 4.842 4.470 -0.072 0.000 0.228 271 S C 0.868 175.536 174.600 0.112 0.000 0.995 271 S CA 0.652 58.998 58.200 0.243 0.000 0.934 271 S CB -0.095 63.214 63.200 0.180 0.000 0.771 271 S HN 1.199 nan 8.310 nan 0.000 0.522 272 A N 2.078 124.950 122.820 0.085 0.000 3.355 272 A HA 0.548 4.824 4.320 -0.072 0.000 0.290 272 A C -1.509 176.013 177.584 -0.103 0.000 0.973 272 A CA -1.099 50.922 52.037 -0.027 0.000 0.933 272 A CB 0.647 19.616 19.000 -0.051 0.000 1.138 272 A HN 0.311 nan 8.150 nan 0.000 0.490 273 P HA -0.246 nan 4.420 nan 0.000 0.219 273 P C 1.246 178.182 177.300 -0.606 0.000 1.146 273 P CA 1.199 64.197 63.100 -0.169 0.000 0.808 273 P CB 0.161 31.879 31.700 0.030 0.000 0.779 274 Q N 0.987 120.177 119.800 -1.016 0.000 2.439 274 Q HA -0.055 4.242 4.340 -0.072 0.000 0.211 274 Q C 1.713 177.354 176.000 -0.599 0.000 0.978 274 Q CA 1.523 56.435 55.803 -1.485 0.000 0.897 274 Q CB -1.544 26.575 28.738 -1.030 0.000 0.956 274 Q HN 0.325 nan 8.270 nan 0.000 0.483 275 V N -3.199 116.518 119.914 -0.330 0.000 3.649 275 V HA 0.430 4.507 4.120 -0.072 0.000 0.275 275 V C 0.888 176.926 176.094 -0.094 0.000 1.281 275 V CA 0.404 62.609 62.300 -0.159 0.000 1.143 275 V CB 0.051 31.814 31.823 -0.100 0.000 0.892 275 V HN 0.248 nan 8.190 nan 0.000 0.441 276 G N -0.116 108.628 108.800 -0.094 0.000 3.016 276 G HA2 0.625 4.542 3.960 -0.072 0.000 0.270 276 G HA3 0.625 4.542 3.960 -0.072 0.000 0.270 276 G C -1.050 173.911 174.900 0.101 0.000 1.352 276 G CA -1.091 44.014 45.100 0.008 0.000 1.060 276 G HN 0.245 nan 8.290 nan 0.000 0.538 277 K N 1.580 122.078 120.400 0.164 0.000 2.616 277 K HA 0.183 4.460 4.320 -0.072 0.000 0.241 277 K C -0.919 175.899 176.600 0.364 0.000 0.961 277 K CA -0.784 55.707 56.287 0.340 0.000 0.942 277 K CB 1.540 34.107 32.500 0.111 0.000 1.153 277 K HN 0.411 nan 8.250 nan 0.000 0.452 278 N N 2.442 121.412 118.700 0.449 0.000 2.423 278 N HA -0.063 4.634 4.740 -0.072 0.000 0.275 278 N C 1.013 176.764 175.510 0.401 0.000 1.283 278 N CA 0.338 53.596 53.050 0.347 0.000 0.932 278 N CB 0.876 39.538 38.487 0.290 0.000 1.185 278 N HN 0.631 nan 8.380 nan 0.000 0.483 279 S N 3.344 119.184 115.700 0.234 0.000 2.400 279 S HA -0.193 4.233 4.470 -0.072 0.000 0.232 279 S C 1.856 176.522 174.600 0.109 0.000 1.025 279 S CA 1.056 59.361 58.200 0.175 0.000 0.993 279 S CB -0.193 63.042 63.200 0.058 0.000 0.808 279 S HN 0.564 nan 8.310 nan 0.000 0.478 280 A N 2.222 125.001 122.820 -0.068 0.000 1.897 280 A HA -0.005 4.271 4.320 -0.072 0.000 0.215 280 A C 2.604 180.178 177.584 -0.016 0.000 1.181 280 A CA 2.073 53.952 52.037 -0.264 0.000 0.620 280 A CB -1.643 16.621 19.000 -1.226 0.000 0.821 280 A HN 0.788 nan 8.150 nan 0.000 0.443 281 T N -3.564 111.008 114.554 0.029 0.000 2.904 281 T HA -0.057 4.250 4.350 -0.072 0.000 0.267 281 T C 1.614 176.297 174.700 -0.028 0.000 1.059 281 T CA 1.283 63.401 62.100 0.030 0.000 1.137 281 T CB -0.509 68.430 68.868 0.119 0.000 0.879 281 T HN 0.190 nan 8.240 nan 0.000 0.467 282 F N 0.895 120.920 119.950 0.126 0.000 2.146 282 F HA 0.195 4.679 4.527 -0.073 0.000 0.298 282 F C 2.137 178.065 175.800 0.213 0.000 1.096 282 F CA 0.465 58.552 58.000 0.145 0.000 1.275 282 F CB -0.578 38.584 39.000 0.270 0.000 1.008 282 F HN 0.129 nan 8.300 nan 0.000 0.480 283 L N 0.264 121.708 121.223 0.368 0.000 2.046 283 L HA -0.081 4.216 4.340 -0.072 0.000 0.208 283 L C 2.345 179.352 176.870 0.228 0.000 1.077 283 L CA 1.965 56.984 54.840 0.298 0.000 0.747 283 L CB -1.238 40.935 42.059 0.190 0.000 0.896 283 L HN 0.054 nan 8.230 nan 0.000 0.432 284 A N -0.768 122.141 122.820 0.148 0.000 1.933 284 A HA -0.187 4.089 4.320 -0.072 0.000 0.218 284 A C 2.231 179.745 177.584 -0.117 0.000 1.175 284 A CA 1.728 53.724 52.037 -0.067 0.000 0.628 284 A CB -0.960 17.879 19.000 -0.268 0.000 0.814 284 A HN 0.478 nan 8.150 nan 0.000 0.444 285 L N -1.354 119.793 121.223 -0.126 0.000 2.042 285 L HA -0.129 4.168 4.340 -0.072 0.000 0.210 285 L C 2.186 178.992 176.870 -0.107 0.000 1.076 285 L CA 2.407 57.156 54.840 -0.151 0.000 0.749 285 L CB -0.705 41.215 42.059 -0.232 0.000 0.893 285 L HN 0.472 nan 8.230 nan 0.000 0.432 286 F N -0.690 119.042 119.950 -0.363 0.000 2.128 286 F HA -0.141 4.343 4.527 -0.072 0.000 0.295 286 F C 2.012 177.740 175.800 -0.121 0.000 1.100 286 F CA 1.611 59.266 58.000 -0.576 0.000 1.260 286 F CB -0.185 38.168 39.000 -1.078 0.000 1.009 286 F HN 0.010 nan 8.300 nan 0.000 0.476 287 L N 0.131 121.317 121.223 -0.063 0.000 2.141 287 L HA -0.186 4.110 4.340 -0.072 0.000 0.209 287 L C 1.881 178.751 176.870 -0.000 0.000 1.094 287 L CA 1.558 56.395 54.840 -0.004 0.000 0.763 287 L CB -0.851 41.192 42.059 -0.027 0.000 0.908 287 L HN 0.152 nan 8.230 nan 0.000 0.437 288 D N -0.047 120.286 120.400 -0.110 0.000 2.351 288 D HA -0.189 4.408 4.640 -0.072 0.000 0.216 288 D C 2.110 178.368 176.300 -0.071 0.000 0.968 288 D CA 0.877 54.843 54.000 -0.057 0.000 0.899 288 D CB 0.152 40.918 40.800 -0.058 0.000 0.907 288 D HN 0.349 nan 8.370 nan 0.000 0.514 289 Q N -1.242 118.417 119.800 -0.234 0.000 2.369 289 Q HA -0.049 4.248 4.340 -0.072 0.000 0.206 289 Q C -0.120 175.542 176.000 -0.563 0.000 0.963 289 Q CA 0.492 56.043 55.803 -0.420 0.000 0.894 289 Q CB 0.204 28.551 28.738 -0.652 0.000 0.965 289 Q HN 0.417 nan 8.270 nan 0.000 0.475 290 Y N -0.486 119.712 120.300 -0.170 0.000 2.403 290 Y HA 0.381 4.887 4.550 -0.072 0.000 0.323 290 Y C 0.517 176.400 175.900 -0.029 0.000 1.226 290 Y CA -1.053 56.920 58.100 -0.210 0.000 1.235 290 Y CB 0.772 38.853 38.460 -0.632 0.000 1.248 290 Y HN -0.131 nan 8.280 nan 0.000 0.489 291 A N 3.005 125.918 122.820 0.154 0.000 3.004 291 A HA 0.172 4.449 4.320 -0.072 0.000 0.254 291 A C -0.550 177.098 177.584 0.107 0.000 1.857 291 A CA 0.065 52.194 52.037 0.154 0.000 1.460 291 A CB -1.908 17.181 19.000 0.149 0.000 0.963 291 A HN 0.538 nan 8.150 nan 0.000 0.624 292 F N 0.089 120.130 119.950 0.152 0.000 2.375 292 F HA 0.569 5.053 4.527 -0.071 0.000 0.313 292 F C 0.849 176.701 175.800 0.087 0.000 1.176 292 F CA 0.681 58.758 58.000 0.129 0.000 1.142 292 F CB 1.171 40.212 39.000 0.068 0.000 1.275 292 F HN 0.425 nan 8.300 nan 0.000 0.544 293 A N 0.182 123.173 122.820 0.285 0.000 2.564 293 A HA 0.756 5.033 4.320 -0.072 0.000 0.288 293 A C 0.133 177.836 177.584 0.198 0.000 1.164 293 A CA -0.290 51.860 52.037 0.187 0.000 0.712 293 A CB 0.555 19.632 19.000 0.129 0.000 1.303 293 A HN 1.488 nan 8.150 nan 0.000 0.418 294 G N 0.204 109.095 108.800 0.153 0.000 2.594 294 G HA2 -0.329 3.588 3.960 -0.072 0.000 0.297 294 G HA3 -0.329 3.588 3.960 -0.072 0.000 0.297 294 G C 1.104 176.110 174.900 0.177 0.000 1.273 294 G CA 1.268 46.461 45.100 0.154 0.000 0.974 294 G HN 1.237 nan 8.290 nan 0.000 0.552 295 R N 0.006 120.622 120.500 0.194 0.000 2.105 295 R HA -0.105 4.192 4.340 -0.072 0.000 0.239 295 R C 2.258 178.694 176.300 0.226 0.000 1.135 295 R CA 2.242 58.483 56.100 0.234 0.000 0.967 295 R CB -0.502 29.936 30.300 0.230 0.000 0.861 295 R HN 0.610 nan 8.270 nan 0.000 0.442 296 D N 0.411 120.958 120.400 0.246 0.000 2.104 296 D HA -0.202 4.395 4.640 -0.072 0.000 0.194 296 D C 1.729 178.003 176.300 -0.043 0.000 0.994 296 D CA 1.380 55.411 54.000 0.052 0.000 0.830 296 D CB -0.147 40.800 40.800 0.246 0.000 0.959 296 D HN 0.101 nan 8.370 nan 0.000 0.452 297 K N 1.084 121.548 120.400 0.107 0.000 2.057 297 K HA -0.052 4.225 4.320 -0.072 0.000 0.206 297 K C 1.536 178.179 176.600 0.073 0.000 1.050 297 K CA 1.323 57.664 56.287 0.089 0.000 0.935 297 K CB -0.374 32.207 32.500 0.135 0.000 0.715 297 K HN 0.157 nan 8.250 nan 0.000 0.439 298 N N -0.811 117.962 118.700 0.122 0.000 2.120 298 N HA -0.148 4.549 4.740 -0.072 0.000 0.188 298 N C 1.612 177.167 175.510 0.075 0.000 1.024 298 N CA 1.277 54.442 53.050 0.193 0.000 0.852 298 N CB -0.273 38.390 38.487 0.293 0.000 1.003 298 N HN 0.159 nan 8.380 nan 0.000 0.424 299 F N 1.780 121.494 119.950 -0.393 0.000 2.075 299 F HA -0.087 4.396 4.527 -0.073 0.000 0.297 299 F C 1.905 177.357 175.800 -0.580 0.000 1.113 299 F CA 1.216 58.662 58.000 -0.923 0.000 1.218 299 F CB -0.206 38.168 39.000 -1.044 0.000 0.984 299 F HN -0.065 nan 8.300 nan 0.000 0.472 300 L N -0.515 120.449 121.223 -0.430 0.000 2.046 300 L HA -0.262 4.035 4.340 -0.072 0.000 0.208 300 L C 2.681 179.376 176.870 -0.292 0.000 1.077 300 L CA 1.696 56.245 54.840 -0.485 0.000 0.747 300 L CB -1.121 40.671 42.059 -0.446 0.000 0.896 300 L HN 0.334 nan 8.230 nan 0.000 0.432 301 H N -0.613 118.332 119.070 -0.209 0.000 2.389 301 H HA -0.221 4.291 4.556 -0.072 0.000 0.299 301 H C 2.229 177.497 175.328 -0.101 0.000 1.081 301 H CA 1.736 57.717 56.048 -0.112 0.000 1.345 301 H CB 0.144 29.900 29.762 -0.011 0.000 1.393 301 H HN 0.277 nan 8.280 nan 0.000 0.520 302 F N 1.406 121.201 119.950 -0.260 0.000 2.102 302 F HA -0.170 4.313 4.527 -0.073 0.000 0.298 302 F C 2.324 177.874 175.800 -0.416 0.000 1.105 302 F CA 1.104 58.904 58.000 -0.334 0.000 1.239 302 F CB -0.553 38.329 39.000 -0.197 0.000 0.991 302 F HN 0.045 nan 8.300 nan 0.000 0.474 303 L N -0.315 120.635 121.223 -0.456 0.000 2.083 303 L HA -0.174 4.123 4.340 -0.072 0.000 0.209 303 L C 2.722 179.358 176.870 -0.389 0.000 1.083 303 L CA 1.156 55.712 54.840 -0.474 0.000 0.752 303 L CB -1.263 40.482 42.059 -0.523 0.000 0.899 303 L HN 0.258 nan 8.230 nan 0.000 0.433 304 A N -0.176 122.423 122.820 -0.368 0.000 1.872 304 A HA -0.192 4.085 4.320 -0.072 0.000 0.214 304 A C 2.199 179.604 177.584 -0.298 0.000 1.187 304 A CA 1.613 53.468 52.037 -0.303 0.000 0.614 304 A CB -0.291 18.562 19.000 -0.245 0.000 0.826 304 A HN 0.326 nan 8.150 nan 0.000 0.442 305 E N -0.920 119.022 120.200 -0.429 0.000 2.190 305 E HA 0.016 4.323 4.350 -0.072 0.000 0.191 305 E C 1.670 178.056 176.600 -0.358 0.000 0.978 305 E CA 1.116 57.276 56.400 -0.400 0.000 0.839 305 E CB 0.161 29.481 29.700 -0.633 0.000 0.787 305 E HN 0.259 nan 8.360 nan 0.000 0.473 306 V N 0.459 120.059 119.914 -0.523 0.000 2.627 306 V HA 0.011 4.088 4.120 -0.072 0.000 0.239 306 V C 1.832 177.586 176.094 -0.566 0.000 1.077 306 V CA 1.061 63.018 62.300 -0.571 0.000 1.103 306 V CB -0.153 31.051 31.823 -1.031 0.000 0.802 306 V HN 0.132 nan 8.190 nan 0.000 0.482 307 E N -0.346 119.443 120.200 -0.684 0.000 2.230 307 E HA -0.060 4.247 4.350 -0.072 0.000 0.192 307 E C 1.068 177.495 176.600 -0.288 0.000 0.987 307 E CA 0.073 56.205 56.400 -0.447 0.000 0.841 307 E CB -0.240 29.221 29.700 -0.399 0.000 0.783 307 E HN 0.622 nan 8.360 nan 0.000 0.481 308 H N 2.277 121.120 119.070 -0.378 0.000 3.145 308 H HA -0.058 4.454 4.556 -0.073 0.000 0.288 308 H C -0.009 175.036 175.328 -0.471 0.000 0.969 308 H CA 0.727 56.544 56.048 -0.384 0.000 1.444 308 H CB 0.073 29.607 29.762 -0.380 0.000 1.500 308 H HN 0.162 nan 8.280 nan 0.000 0.552 309 E N 2.636 122.230 120.200 -1.011 0.000 2.883 309 E HA -0.273 4.034 4.350 -0.072 0.000 0.271 309 E C -0.451 175.299 176.600 -1.417 0.000 1.049 309 E CA 0.852 56.352 56.400 -1.500 0.000 0.817 309 E CB -0.742 28.223 29.700 -1.226 0.000 1.407 309 E HN 0.617 nan 8.360 nan 0.000 0.434 310 D N -0.343 119.586 120.400 -0.786 0.000 3.057 310 D HA 0.151 4.748 4.640 -0.072 0.000 0.246 310 D C 0.695 176.791 176.300 -0.339 0.000 1.238 310 D CA -0.138 53.587 54.000 -0.460 0.000 0.949 310 D CB -0.623 40.016 40.800 -0.267 0.000 1.086 310 D HN 0.211 nan 8.370 nan 0.000 0.487 311 F N -0.293 119.450 119.950 -0.344 0.000 2.250 311 F HA -0.181 4.302 4.527 -0.072 0.000 0.301 311 F C 0.851 176.231 175.800 -0.700 0.000 1.077 311 F CA 0.632 58.276 58.000 -0.592 0.000 1.348 311 F CB -0.226 38.222 39.000 -0.920 0.000 1.040 311 F HN 0.311 nan 8.300 nan 0.000 0.509 312 Y N -0.762 119.686 120.300 0.247 0.000 2.584 312 Y HA 0.401 4.908 4.550 -0.071 0.000 0.254 312 Y C 1.591 177.702 175.900 0.352 0.000 1.177 312 Y CA -0.055 58.236 58.100 0.319 0.000 1.216 312 Y CB 0.374 39.013 38.460 0.298 0.000 1.172 312 Y HN 0.065 nan 8.280 nan 0.000 0.529 313 G N 0.919 109.874 108.800 0.258 0.000 2.187 313 G HA2 -0.385 3.532 3.960 -0.072 0.000 0.261 313 G HA3 -0.385 3.532 3.960 -0.072 0.000 0.261 313 G C 1.172 176.237 174.900 0.275 0.000 1.000 313 G CA 0.935 46.184 45.100 0.249 0.000 0.718 313 G HN 0.462 nan 8.290 nan 0.000 0.519 314 K N -0.132 120.398 120.400 0.216 0.000 2.026 314 K HA -0.034 4.243 4.320 -0.072 0.000 0.208 314 K C 2.516 179.181 176.600 0.108 0.000 1.048 314 K CA 1.560 57.930 56.287 0.138 0.000 0.929 314 K CB -0.176 32.289 32.500 -0.057 0.000 0.713 314 K HN 0.406 nan 8.250 nan 0.000 0.439 315 K N 0.590 121.020 120.400 0.051 0.000 2.211 315 K HA -0.091 4.186 4.320 -0.072 0.000 0.203 315 K C 1.948 178.650 176.600 0.170 0.000 1.050 315 K CA 0.577 56.897 56.287 0.055 0.000 0.945 315 K CB -0.054 32.417 32.500 -0.048 0.000 0.732 315 K HN 0.010 nan 8.250 nan 0.000 0.451 316 L N 0.220 121.544 121.223 0.169 0.000 2.291 316 L HA 0.014 4.311 4.340 -0.072 0.000 0.214 316 L C 1.111 178.230 176.870 0.415 0.000 1.120 316 L CA 1.886 56.915 54.840 0.315 0.000 0.799 316 L CB -0.266 41.932 42.059 0.232 0.000 0.925 316 L HN 0.441 nan 8.230 nan 0.000 0.446 317 G N -0.696 108.273 108.800 0.281 0.000 2.176 317 G HA2 -0.296 3.621 3.960 -0.072 0.000 0.232 317 G HA3 -0.296 3.621 3.960 -0.072 0.000 0.232 317 G C 0.938 175.973 174.900 0.225 0.000 0.986 317 G CA 0.413 45.649 45.100 0.227 0.000 0.643 317 G HN 0.653 nan 8.290 nan 0.000 0.522 318 I N -2.193 118.533 120.570 0.260 0.000 3.956 318 I HA 0.579 4.705 4.170 -0.072 0.000 0.333 318 I C 1.105 177.378 176.117 0.260 0.000 1.302 318 I CA -0.839 60.599 61.300 0.229 0.000 1.122 318 I CB 0.030 38.167 38.000 0.228 0.000 1.013 318 I HN 0.070 nan 8.210 nan 0.000 0.405 319 F N 3.688 123.750 119.950 0.186 0.000 2.607 319 F HA 0.217 4.701 4.527 -0.072 0.000 0.374 319 F C -0.055 175.890 175.800 0.242 0.000 1.104 319 F CA 0.538 58.664 58.000 0.209 0.000 1.296 319 F CB 0.137 39.245 39.000 0.180 0.000 1.085 319 F HN 0.237 nan 8.300 nan 0.000 0.584 320 H N 3.420 121.874 119.070 -1.028 0.000 3.029 320 H HA 0.293 4.806 4.556 -0.072 0.000 0.358 320 H C -1.818 172.954 175.328 -0.927 0.000 1.129 320 H CA -0.896 54.688 56.048 -0.774 0.000 1.230 320 H CB 0.785 30.373 29.762 -0.289 0.000 1.827 320 H HN 0.736 nan 8.280 nan 0.000 0.530 321 H N 2.549 120.837 119.070 -1.304 0.000 2.505 321 H HA 0.419 4.932 4.556 -0.072 0.000 0.338 321 H C -1.294 173.625 175.328 -0.681 0.000 1.057 321 H CA -0.645 54.969 56.048 -0.723 0.000 1.202 321 H CB 1.217 30.807 29.762 -0.286 0.000 1.466 321 H HN 0.676 nan 8.280 nan 0.000 0.499 322 D N 2.631 122.438 120.400 -0.989 0.000 2.362 322 D HA 0.104 4.701 4.640 -0.072 0.000 0.247 322 D C 0.725 176.559 176.300 -0.776 0.000 1.050 322 D CA -0.526 53.088 54.000 -0.643 0.000 0.839 322 D CB 1.609 42.246 40.800 -0.271 0.000 1.283 322 D HN 0.684 nan 8.370 nan 0.000 0.477 323 D N 2.322 122.441 120.400 -0.468 0.000 2.133 323 D HA -0.206 4.391 4.640 -0.072 0.000 0.195 323 D C 1.532 177.721 176.300 -0.185 0.000 0.997 323 D CA 1.304 55.162 54.000 -0.236 0.000 0.840 323 D CB 0.101 40.840 40.800 -0.101 0.000 0.947 323 D HN 0.370 nan 8.370 nan 0.000 0.452 324 L N -0.510 120.585 121.223 -0.213 0.000 2.145 324 L HA 0.219 4.516 4.340 -0.072 0.000 0.201 324 L C 1.988 178.753 176.870 -0.176 0.000 1.075 324 L CA 1.236 55.952 54.840 -0.208 0.000 0.773 324 L CB -0.263 41.591 42.059 -0.343 0.000 0.936 324 L HN 0.098 nan 8.230 nan 0.000 0.451 325 M N -0.623 118.862 119.600 -0.193 0.000 2.495 325 M HA 0.301 4.738 4.480 -0.072 0.000 0.237 325 M C 1.057 177.305 176.300 -0.087 0.000 1.131 325 M CA 0.555 55.786 55.300 -0.115 0.000 1.032 325 M CB -0.527 32.013 32.600 -0.101 0.000 1.513 325 M HN 0.406 nan 8.290 nan 0.000 0.488 326 G N 1.276 109.987 108.800 -0.149 0.000 2.584 326 G HA2 -0.175 3.742 3.960 -0.072 0.000 0.229 326 G HA3 -0.175 3.742 3.960 -0.072 0.000 0.229 326 G C -1.072 173.805 174.900 -0.039 0.000 1.320 326 G CA -0.747 44.319 45.100 -0.057 0.000 0.891 326 G HN 0.376 nan 8.290 nan 0.000 0.573 327 D N 0.076 120.557 120.400 0.134 0.000 2.193 327 D HA 0.492 5.088 4.640 -0.072 0.000 0.249 327 D C 0.761 177.190 176.300 0.215 0.000 1.034 327 D CA -0.402 53.713 54.000 0.191 0.000 0.902 327 D CB 1.973 43.003 40.800 0.384 0.000 1.182 327 D HN 0.604 nan 8.370 nan 0.000 0.436 328 L N 1.036 122.365 121.223 0.177 0.000 2.461 328 L HA 0.322 4.619 4.340 -0.072 0.000 0.272 328 L C -0.364 176.734 176.870 0.381 0.000 1.197 328 L CA 0.006 54.999 54.840 0.254 0.000 0.836 328 L CB 0.479 42.666 42.059 0.214 0.000 1.105 328 L HN 0.422 nan 8.230 nan 0.000 0.477 329 A N 3.647 126.642 122.820 0.292 0.000 2.350 329 A HA 0.656 4.933 4.320 -0.072 0.000 0.324 329 A C -0.735 176.976 177.584 0.211 0.000 1.118 329 A CA -0.431 51.747 52.037 0.234 0.000 0.783 329 A CB 1.601 20.710 19.000 0.182 0.000 1.236 329 A HN 0.616 nan 8.150 nan 0.000 0.457 330 S N 0.900 116.696 115.700 0.160 0.000 2.647 330 S HA 0.668 5.095 4.470 -0.072 0.000 0.300 330 S C -0.936 173.741 174.600 0.129 0.000 1.129 330 S CA -0.346 57.946 58.200 0.153 0.000 1.029 330 S CB 0.856 64.146 63.200 0.151 0.000 1.007 330 S HN 0.757 nan 8.310 nan 0.000 0.484 331 S N 5.902 121.679 115.700 0.128 0.000 2.774 331 S HA 0.439 4.866 4.470 -0.072 0.000 0.297 331 S C -2.931 171.741 174.600 0.120 0.000 1.143 331 S CA -0.975 57.304 58.200 0.132 0.000 1.090 331 S CB 1.640 64.916 63.200 0.126 0.000 1.019 331 S HN 0.506 nan 8.310 nan 0.000 0.482 332 P HA 0.171 nan 4.420 nan 0.000 0.276 332 P C 0.428 177.822 177.300 0.157 0.000 1.264 332 P CA -0.009 63.142 63.100 0.086 0.000 0.769 332 P CB 0.798 32.657 31.700 0.265 0.000 0.840 333 S N 2.428 118.114 115.700 -0.024 0.000 2.575 333 S HA 0.267 4.693 4.470 -0.072 0.000 0.230 333 S C 0.560 175.236 174.600 0.126 0.000 1.062 333 S CA 0.004 58.284 58.200 0.134 0.000 0.913 333 S CB 0.129 63.390 63.200 0.102 0.000 0.837 333 S HN 0.159 nan 8.310 nan 0.000 0.487 334 M N 1.673 121.169 119.600 -0.174 0.000 2.326 334 M HA 0.534 4.971 4.480 -0.072 0.000 0.306 334 M C -1.942 174.216 176.300 -0.237 0.000 1.054 334 M CA -0.459 54.838 55.300 -0.004 0.000 0.922 334 M CB 1.355 33.980 32.600 0.042 0.000 1.632 334 M HN 0.183 nan 8.290 nan 0.000 0.436 335 F N 1.358 121.475 119.950 0.278 0.000 2.518 335 F HA 0.460 4.943 4.527 -0.074 0.000 0.323 335 F C -0.082 175.926 175.800 0.347 0.000 1.129 335 F CA -0.754 57.491 58.000 0.408 0.000 0.920 335 F CB 1.845 41.202 39.000 0.595 0.000 1.160 335 F HN 0.409 nan 8.300 nan 0.000 0.440 336 D N 3.272 123.938 120.400 0.444 0.000 2.386 336 D HA 0.182 4.778 4.640 -0.072 0.000 0.247 336 D C -2.043 174.370 176.300 0.188 0.000 1.336 336 D CA -0.261 53.905 54.000 0.277 0.000 0.976 336 D CB 0.869 41.770 40.800 0.170 0.000 1.257 336 D HN 0.500 nan 8.370 nan 0.000 0.570 337 Y N 1.783 122.098 120.300 0.025 0.000 2.391 337 Y HA 0.496 5.002 4.550 -0.073 0.000 0.341 337 Y C -0.930 174.914 175.900 -0.093 0.000 0.965 337 Y CA -0.554 57.417 58.100 -0.214 0.000 1.067 337 Y CB 1.612 39.642 38.460 -0.716 0.000 1.199 337 Y HN 0.149 nan 8.280 nan 0.000 0.450 338 E N 3.703 123.639 120.200 -0.440 0.000 2.263 338 E HA 0.093 4.400 4.350 -0.072 0.000 0.268 338 E C -0.430 175.983 176.600 -0.311 0.000 0.884 338 E CA -0.647 55.660 56.400 -0.156 0.000 0.766 338 E CB 1.504 31.140 29.700 -0.107 0.000 1.196 338 E HN 0.869 nan 8.360 nan 0.000 0.416 339 H N 3.064 122.109 119.070 -0.042 0.000 2.357 339 H HA -0.157 4.355 4.556 -0.072 0.000 0.296 339 H C 1.448 176.734 175.328 -0.069 0.000 1.108 339 H CA 2.593 58.660 56.048 0.032 0.000 1.273 339 H CB 0.340 30.183 29.762 0.135 0.000 1.367 339 H HN 0.506 nan 8.280 nan 0.000 0.498 340 A N -0.774 121.983 122.820 -0.104 0.000 2.308 340 A HA 0.406 4.682 4.320 -0.072 0.000 0.217 340 A C 1.512 179.010 177.584 -0.143 0.000 1.216 340 A CA 0.454 52.407 52.037 -0.140 0.000 0.864 340 A CB -0.200 18.786 19.000 -0.023 0.000 0.902 340 A HN 0.572 nan 8.150 nan 0.000 0.499 341 G N -0.647 108.042 108.800 -0.185 0.000 3.175 341 G HA2 0.454 4.371 3.960 -0.072 0.000 0.153 341 G HA3 0.454 4.371 3.960 -0.072 0.000 0.153 341 G C -0.529 174.227 174.900 -0.240 0.000 1.216 341 G CA -0.568 44.430 45.100 -0.170 0.000 0.943 341 G HN 0.057 nan 8.290 nan 0.000 0.611 342 K N 0.120 120.400 120.400 -0.199 0.000 2.219 342 K HA 0.567 4.844 4.320 -0.072 0.000 0.258 342 K C -0.340 176.055 176.600 -0.342 0.000 1.008 342 K CA -0.197 55.977 56.287 -0.187 0.000 0.928 342 K CB 1.381 33.832 32.500 -0.082 0.000 0.983 342 K HN 0.536 nan 8.250 nan 0.000 0.484 343 A N 1.342 124.035 122.820 -0.212 0.000 2.943 343 A HA 0.317 4.594 4.320 -0.072 0.000 0.327 343 A C -0.407 177.309 177.584 0.219 0.000 1.141 343 A CA -0.627 51.298 52.037 -0.187 0.000 0.773 343 A CB 0.039 18.976 19.000 -0.106 0.000 1.143 343 A HN 0.583 nan 8.150 nan 0.000 0.463 344 S N 0.990 116.815 115.700 0.209 0.000 2.537 344 S HA 0.860 5.287 4.470 -0.072 0.000 0.301 344 S C -0.796 174.034 174.600 0.384 0.000 1.092 344 S CA -0.707 57.669 58.200 0.294 0.000 1.048 344 S CB 1.843 65.141 63.200 0.164 0.000 1.053 344 S HN 1.423 nan 8.310 nan 0.000 0.501 345 L N 2.192 123.640 121.223 0.375 0.000 2.464 345 L HA 0.656 4.953 4.340 -0.072 0.000 0.266 345 L C -1.919 175.070 176.870 0.198 0.000 0.965 345 L CA -0.704 54.274 54.840 0.229 0.000 0.833 345 L CB 1.627 43.871 42.059 0.308 0.000 1.296 345 L HN 0.871 nan 8.230 nan 0.000 0.405 346 L N 4.771 125.990 121.223 -0.006 0.000 2.333 346 L HA 0.557 4.853 4.340 -0.072 0.000 0.280 346 L C -0.570 176.301 176.870 0.001 0.000 1.004 346 L CA -0.505 54.358 54.840 0.039 0.000 0.820 346 L CB 1.707 43.769 42.059 0.005 0.000 1.247 346 L HN 0.663 nan 8.230 nan 0.000 0.416 347 N N 3.819 122.582 118.700 0.105 0.000 2.518 347 N HA 0.151 4.848 4.740 -0.072 0.000 0.254 347 N C -1.094 174.425 175.510 0.015 0.000 0.979 347 N CA -0.284 52.826 53.050 0.100 0.000 0.930 347 N CB 1.482 40.146 38.487 0.295 0.000 1.152 347 N HN 0.674 nan 8.380 nan 0.000 0.505 348 N N 2.871 121.590 118.700 0.031 0.000 2.520 348 N HA 0.157 4.854 4.740 -0.072 0.000 0.273 348 N C -1.084 174.476 175.510 0.083 0.000 1.155 348 N CA 0.072 53.145 53.050 0.038 0.000 0.967 348 N CB 0.949 39.480 38.487 0.073 0.000 1.092 348 N HN 0.144 nan 8.380 nan 0.000 0.457 349 V N 3.899 123.884 119.914 0.119 0.000 2.638 349 V HA 0.430 4.507 4.120 -0.072 0.000 0.306 349 V C -0.451 175.887 176.094 0.407 0.000 1.052 349 V CA -0.892 61.567 62.300 0.265 0.000 0.885 349 V CB 1.780 33.792 31.823 0.316 0.000 0.999 349 V HN 0.621 nan 8.190 nan 0.000 0.424 350 R N 3.890 124.586 120.500 0.327 0.000 2.265 350 R HA 0.497 4.794 4.340 -0.072 0.000 0.328 350 R C -1.119 175.354 176.300 0.288 0.000 0.969 350 R CA -0.459 55.788 56.100 0.246 0.000 0.832 350 R CB 1.117 31.519 30.300 0.169 0.000 1.139 350 R HN 0.796 nan 8.270 nan 0.000 0.457 351 Y N 0.955 121.334 120.300 0.131 0.000 2.446 351 Y HA 0.714 5.220 4.550 -0.073 0.000 0.345 351 Y C -2.683 173.234 175.900 0.028 0.000 0.984 351 Y CA -3.414 54.728 58.100 0.071 0.000 1.058 351 Y CB 1.528 39.998 38.460 0.016 0.000 1.220 351 Y HN 0.374 nan 8.280 nan 0.000 0.455 352 P HA 0.147 nan 4.420 nan 0.000 0.278 352 P C -1.018 176.324 177.300 0.071 0.000 1.266 352 P CA -0.410 62.706 63.100 0.027 0.000 0.807 352 P CB 1.376 33.080 31.700 0.006 0.000 1.094 353 Q N -0.754 119.046 119.800 -0.000 0.000 2.474 353 Q HA 0.342 4.639 4.340 -0.072 0.000 0.256 353 Q C 1.112 177.124 176.000 0.021 0.000 1.048 353 Q CA 1.058 56.860 55.803 -0.001 0.000 0.922 353 Q CB -0.112 28.597 28.738 -0.048 0.000 1.288 353 Q HN 0.898 nan 8.270 nan 0.000 0.484 354 G N 0.257 109.025 108.800 -0.054 0.000 2.278 354 G HA2 -0.212 3.705 3.960 -0.072 0.000 0.210 354 G HA3 -0.212 3.705 3.960 -0.072 0.000 0.210 354 G C 0.217 174.811 174.900 -0.510 0.000 1.000 354 G CA 0.074 45.079 45.100 -0.158 0.000 0.635 354 G HN 0.694 nan 8.290 nan 0.000 0.495 355 T N 0.471 114.822 114.554 -0.338 0.000 2.841 355 T HA 0.620 4.927 4.350 -0.072 0.000 0.296 355 T C -1.821 172.698 174.700 -0.302 0.000 1.166 355 T CA 0.695 62.570 62.100 -0.375 0.000 1.007 355 T CB 1.905 70.553 68.868 -0.368 0.000 1.253 355 T HN 0.739 nan 8.240 nan 0.000 0.511 356 D N 0.970 121.077 120.400 -0.488 0.000 2.643 356 D HA 0.446 5.043 4.640 -0.072 0.000 0.283 356 D C -2.401 173.312 176.300 -0.977 0.000 1.242 356 D CA -1.270 52.273 54.000 -0.761 0.000 0.863 356 D CB 0.636 41.141 40.800 -0.492 0.000 1.382 356 D HN 0.165 nan 8.370 nan 0.000 0.444 357 P HA -0.143 nan 4.420 nan 0.000 0.214 357 P C 0.453 177.405 177.300 -0.581 0.000 1.163 357 P CA 1.320 63.582 63.100 -1.396 0.000 0.889 357 P CB 0.069 30.580 31.700 -1.981 0.000 0.790 358 D N -1.563 118.618 120.400 -0.364 0.000 2.149 358 D HA -0.116 4.481 4.640 -0.072 0.000 0.198 358 D C 1.906 178.139 176.300 -0.112 0.000 0.990 358 D CA 1.375 55.318 54.000 -0.096 0.000 0.839 358 D CB -1.065 39.695 40.800 -0.068 0.000 0.948 358 D HN 0.150 nan 8.370 nan 0.000 0.460 359 T N 0.528 114.965 114.554 -0.196 0.000 2.746 359 T HA -0.082 4.225 4.350 -0.072 0.000 0.267 359 T C 2.089 176.730 174.700 -0.098 0.000 1.039 359 T CA 0.902 62.914 62.100 -0.147 0.000 1.142 359 T CB -0.114 68.637 68.868 -0.196 0.000 0.866 359 T HN 0.149 nan 8.240 nan 0.000 0.444 360 M N 0.225 119.745 119.600 -0.133 0.000 2.229 360 M HA -0.001 4.436 4.480 -0.072 0.000 0.264 360 M C 2.040 178.382 176.300 0.069 0.000 1.063 360 M CA 1.065 56.361 55.300 -0.006 0.000 1.114 360 M CB -0.315 32.306 32.600 0.036 0.000 1.387 360 M HN 0.164 nan 8.290 nan 0.000 0.420 361 I N 0.406 121.012 120.570 0.060 0.000 2.226 361 I HA -0.271 3.856 4.170 -0.072 0.000 0.245 361 I C 2.462 178.614 176.117 0.059 0.000 1.100 361 I CA 1.493 62.846 61.300 0.087 0.000 1.374 361 I CB -1.123 36.962 38.000 0.142 0.000 1.057 361 I HN 0.334 nan 8.210 nan 0.000 0.413 362 K N 0.920 121.341 120.400 0.034 0.000 2.097 362 K HA -0.191 4.086 4.320 -0.072 0.000 0.206 362 K C 2.026 178.646 176.600 0.034 0.000 1.049 362 K CA 1.369 57.670 56.287 0.023 0.000 0.933 362 K CB 0.013 32.513 32.500 0.001 0.000 0.717 362 K HN 0.432 nan 8.250 nan 0.000 0.442 363 Q N -0.024 119.803 119.800 0.045 0.000 2.084 363 Q HA -0.118 4.179 4.340 -0.072 0.000 0.202 363 Q C 2.137 178.201 176.000 0.106 0.000 0.978 363 Q CA 1.424 57.266 55.803 0.064 0.000 0.844 363 Q CB 0.020 28.806 28.738 0.080 0.000 0.898 363 Q HN 0.083 nan 8.270 nan 0.000 0.426 364 V N 0.972 120.991 119.914 0.176 0.000 2.307 364 V HA -0.244 3.833 4.120 -0.072 0.000 0.245 364 V C 2.165 178.410 176.094 0.252 0.000 1.045 364 V CA 1.504 64.001 62.300 0.328 0.000 1.024 364 V CB -0.474 31.562 31.823 0.354 0.000 0.651 364 V HN 0.340 nan 8.190 nan 0.000 0.449 365 L N -0.209 121.093 121.223 0.133 0.000 2.083 365 L HA -0.187 4.110 4.340 -0.072 0.000 0.209 365 L C 2.319 179.203 176.870 0.023 0.000 1.083 365 L CA 1.429 56.317 54.840 0.080 0.000 0.752 365 L CB -0.741 41.342 42.059 0.039 0.000 0.899 365 L HN 0.328 nan 8.230 nan 0.000 0.433 366 D N 0.249 120.648 120.400 -0.002 0.000 2.221 366 D HA -0.166 4.431 4.640 -0.072 0.000 0.204 366 D C 2.125 178.355 176.300 -0.118 0.000 0.982 366 D CA 1.265 55.239 54.000 -0.042 0.000 0.857 366 D CB 0.088 40.868 40.800 -0.033 0.000 0.934 366 D HN 0.330 nan 8.370 nan 0.000 0.475 367 K N -1.215 119.043 120.400 -0.237 0.000 2.276 367 K HA 0.104 4.381 4.320 -0.072 0.000 0.198 367 K C 0.720 176.893 176.600 -0.712 0.000 1.052 367 K CA 0.361 56.299 56.287 -0.581 0.000 0.984 367 K CB 0.402 32.305 32.500 -0.995 0.000 0.836 367 K HN 0.083 nan 8.250 nan 0.000 0.490 368 F N 0.073 120.076 119.950 0.088 0.000 2.724 368 F HA 0.131 4.615 4.527 -0.071 0.000 0.310 368 F C 1.657 177.455 175.800 -0.003 0.000 1.107 368 F CA -0.419 57.613 58.000 0.054 0.000 1.218 368 F CB 0.186 39.209 39.000 0.039 0.000 1.042 368 F HN -0.117 nan 8.300 nan 0.000 0.540 369 S N -0.128 115.640 115.700 0.112 0.000 2.420 369 S HA -0.167 4.260 4.470 -0.072 0.000 0.237 369 S C 2.334 176.966 174.600 0.054 0.000 1.023 369 S CA 1.366 59.601 58.200 0.059 0.000 0.991 369 S CB -1.082 62.136 63.200 0.030 0.000 0.792 369 S HN 0.417 nan 8.310 nan 0.000 0.488 370 G N 2.214 111.059 108.800 0.075 0.000 2.432 370 G HA2 -0.023 3.894 3.960 -0.072 0.000 0.219 370 G HA3 -0.023 3.894 3.960 -0.072 0.000 0.219 370 G C 1.414 176.368 174.900 0.090 0.000 1.135 370 G CA 0.979 46.124 45.100 0.076 0.000 0.767 370 G HN 0.865 nan 8.290 nan 0.000 0.550 371 I N -2.402 118.232 120.570 0.107 0.000 4.288 371 I HA 0.507 4.634 4.170 -0.072 0.000 0.331 371 I C -0.064 176.048 176.117 -0.007 0.000 1.322 371 I CA -0.552 60.815 61.300 0.110 0.000 1.149 371 I CB 0.469 38.589 38.000 0.200 0.000 1.112 371 I HN 0.044 nan 8.210 nan 0.000 0.403 372 L N -2.448 118.708 121.223 -0.112 0.000 2.600 372 L HA 0.746 5.043 4.340 -0.072 0.000 0.257 372 L C -1.710 175.072 176.870 -0.147 0.000 1.048 372 L CA -0.690 53.979 54.840 -0.285 0.000 0.869 372 L CB 1.153 42.739 42.059 -0.788 0.000 1.482 372 L HN -0.177 nan 8.230 nan 0.000 0.408 373 D N 0.136 120.441 120.400 -0.158 0.000 2.342 373 D HA 0.718 5.314 4.640 -0.072 0.000 0.243 373 D C -1.404 174.799 176.300 -0.162 0.000 1.019 373 D CA -0.241 53.694 54.000 -0.107 0.000 0.864 373 D CB 3.097 43.852 40.800 -0.075 0.000 1.315 373 D HN 0.546 nan 8.370 nan 0.000 0.468 374 V N 1.159 120.962 119.914 -0.185 0.000 2.851 374 V HA 0.619 4.696 4.120 -0.072 0.000 0.307 374 V C -0.993 174.978 176.094 -0.204 0.000 1.129 374 V CA 0.047 62.140 62.300 -0.345 0.000 0.932 374 V CB 2.257 33.716 31.823 -0.607 0.000 1.024 374 V HN 0.737 nan 8.190 nan 0.000 0.426 375 T N 4.710 119.151 114.554 -0.188 0.000 2.647 375 T HA 0.748 5.055 4.350 -0.072 0.000 0.295 375 T C -1.674 173.038 174.700 0.020 0.000 1.126 375 T CA -0.187 61.860 62.100 -0.088 0.000 1.040 375 T CB 1.839 70.628 68.868 -0.132 0.000 1.472 375 T HN 1.054 nan 8.240 nan 0.000 0.500 376 Y N -0.707 119.600 120.300 0.011 0.000 2.581 376 Y HA 0.687 5.193 4.550 -0.073 0.000 0.337 376 Y C -1.153 174.818 175.900 0.119 0.000 1.108 376 Y CA -1.094 57.054 58.100 0.080 0.000 1.033 376 Y CB 1.389 40.020 38.460 0.286 0.000 1.318 376 Y HN 0.654 nan 8.280 nan 0.000 0.459 377 N N 1.799 120.652 118.700 0.254 0.000 2.682 377 N HA 0.513 5.210 4.740 -0.072 0.000 0.252 377 N C -0.269 175.403 175.510 0.271 0.000 1.081 377 N CA 0.211 53.348 53.050 0.146 0.000 0.844 377 N CB 0.835 39.361 38.487 0.066 0.000 1.167 377 N HN 1.383 nan 8.380 nan 0.000 0.523 378 G N 1.916 110.937 108.800 0.368 0.000 2.795 378 G HA2 -0.096 3.821 3.960 -0.072 0.000 0.664 378 G HA3 -0.096 3.821 3.960 -0.072 0.000 0.664 378 G C -0.856 174.306 174.900 0.436 0.000 1.381 378 G CA -0.155 45.072 45.100 0.212 0.000 0.853 378 G HN 0.810 nan 8.290 nan 0.000 0.545 379 F N -3.230 116.896 119.950 0.293 0.000 2.878 379 F HA 0.767 5.252 4.527 -0.071 0.000 0.322 379 F C -1.012 174.921 175.800 0.222 0.000 1.154 379 F CA -1.262 56.905 58.000 0.279 0.000 0.896 379 F CB 0.939 40.027 39.000 0.147 0.000 1.313 379 F HN 0.632 nan 8.300 nan 0.000 0.451 380 E N 1.786 122.252 120.200 0.443 0.000 2.185 380 E HA 0.238 4.545 4.350 -0.072 0.000 0.261 380 E C -0.873 175.893 176.600 0.275 0.000 0.879 380 E CA -1.035 55.517 56.400 0.252 0.000 0.756 380 E CB 1.871 31.648 29.700 0.129 0.000 1.152 380 E HN 0.580 nan 8.360 nan 0.000 0.416 381 E N 3.444 123.822 120.200 0.298 0.000 2.392 381 E HA 0.207 4.514 4.350 -0.072 0.000 0.256 381 E C -2.416 174.172 176.600 -0.020 0.000 1.145 381 E CA -1.830 54.668 56.400 0.163 0.000 0.929 381 E CB -0.043 29.783 29.700 0.211 0.000 0.998 381 E HN 0.064 nan 8.360 nan 0.000 0.442 382 P HA 0.086 nan 4.420 nan 0.000 0.268 382 P C -0.891 176.452 177.300 0.072 0.000 1.208 382 P CA 0.442 63.485 63.100 -0.094 0.000 0.777 382 P CB 0.266 31.895 31.700 -0.118 0.000 0.875 383 H N 1.116 120.183 119.070 -0.005 0.000 2.667 383 H HA 0.604 5.118 4.556 -0.071 0.000 0.353 383 H C -1.950 173.449 175.328 0.118 0.000 1.072 383 H CA -0.680 55.390 56.048 0.037 0.000 1.214 383 H CB 0.696 30.458 29.762 0.000 0.000 1.600 383 H HN 0.338 nan 8.280 nan 0.000 0.527 384 Y N 4.576 124.577 120.300 -0.498 0.000 2.441 384 Y HA 0.529 5.036 4.550 -0.072 0.000 0.334 384 Y C -2.049 173.624 175.900 -0.379 0.000 1.061 384 Y CA -0.799 57.098 58.100 -0.338 0.000 1.032 384 Y CB 1.433 39.799 38.460 -0.157 0.000 1.266 384 Y HN 0.525 nan 8.280 nan 0.000 0.441 385 V N 8.021 127.314 119.914 -1.036 0.000 2.409 385 V HA 0.438 4.514 4.120 -0.072 0.000 0.291 385 V C -2.333 173.197 176.094 -0.940 0.000 1.020 385 V CA -2.291 59.583 62.300 -0.710 0.000 0.848 385 V CB 1.565 33.162 31.823 -0.377 0.000 0.990 385 V HN 0.694 nan 8.190 nan 0.000 0.430 386 P HA 0.036 nan 4.420 nan 0.000 0.264 386 P C 1.152 178.328 177.300 -0.208 0.000 1.183 386 P CA 0.472 63.407 63.100 -0.275 0.000 0.763 386 P CB 0.731 32.402 31.700 -0.048 0.000 0.807 387 G N 2.236 110.979 108.800 -0.094 0.000 2.479 387 G HA2 -0.244 3.672 3.960 -0.072 0.000 0.220 387 G HA3 -0.244 3.672 3.960 -0.072 0.000 0.220 387 G C 1.269 176.130 174.900 -0.065 0.000 1.115 387 G CA 0.863 45.924 45.100 -0.066 0.000 0.757 387 G HN 0.578 nan 8.290 nan 0.000 0.560 388 S N -0.028 115.644 115.700 -0.046 0.000 2.607 388 S HA 0.027 4.454 4.470 -0.072 0.000 0.224 388 S C 0.716 175.286 174.600 -0.050 0.000 0.969 388 S CA 0.007 58.182 58.200 -0.042 0.000 0.927 388 S CB -0.104 63.083 63.200 -0.022 0.000 0.772 388 S HN 0.427 nan 8.310 nan 0.000 0.533 389 D N 2.803 123.163 120.400 -0.068 0.000 2.493 389 D HA 0.056 4.652 4.640 -0.072 0.000 0.240 389 D C -1.596 174.667 176.300 -0.062 0.000 1.142 389 D CA -1.305 52.656 54.000 -0.065 0.000 0.872 389 D CB 1.210 41.959 40.800 -0.085 0.000 1.173 389 D HN 0.027 nan 8.370 nan 0.000 0.467 390 P HA -0.205 nan 4.420 nan 0.000 0.216 390 P C 1.642 178.903 177.300 -0.065 0.000 1.157 390 P CA 1.343 64.414 63.100 -0.049 0.000 0.880 390 P CB -0.018 31.660 31.700 -0.036 0.000 0.791 391 M N -0.855 118.706 119.600 -0.066 0.000 2.117 391 M HA -0.147 4.290 4.480 -0.072 0.000 0.262 391 M C 1.690 177.902 176.300 -0.146 0.000 1.065 391 M CA 1.885 57.132 55.300 -0.088 0.000 1.114 391 M CB -0.534 32.033 32.600 -0.055 0.000 1.361 391 M HN -0.235 nan 8.290 nan 0.000 0.408 392 V N 0.894 120.731 119.914 -0.127 0.000 2.295 392 V HA -0.279 3.797 4.120 -0.072 0.000 0.246 392 V C 2.526 178.532 176.094 -0.146 0.000 1.049 392 V CA 1.686 63.897 62.300 -0.149 0.000 1.024 392 V CB -0.907 30.848 31.823 -0.113 0.000 0.648 392 V HN 0.539 nan 8.190 nan 0.000 0.447 393 Q N -0.279 119.456 119.800 -0.108 0.000 2.084 393 Q HA -0.165 4.131 4.340 -0.072 0.000 0.202 393 Q C 2.387 178.329 176.000 -0.096 0.000 0.978 393 Q CA 2.171 57.922 55.803 -0.087 0.000 0.844 393 Q CB -0.890 27.808 28.738 -0.065 0.000 0.898 393 Q HN 0.645 nan 8.270 nan 0.000 0.426 394 T N 1.943 116.428 114.554 -0.115 0.000 2.708 394 T HA -0.088 4.219 4.350 -0.072 0.000 0.266 394 T C 2.078 176.670 174.700 -0.180 0.000 1.037 394 T CA 0.954 62.983 62.100 -0.119 0.000 1.146 394 T CB -0.254 68.546 68.868 -0.114 0.000 0.865 394 T HN 0.175 nan 8.240 nan 0.000 0.435 395 L N 0.352 121.377 121.223 -0.330 0.000 2.046 395 L HA -0.038 4.259 4.340 -0.072 0.000 0.208 395 L C 2.533 179.229 176.870 -0.289 0.000 1.077 395 L CA 1.095 55.556 54.840 -0.630 0.000 0.747 395 L CB -0.641 40.663 42.059 -1.259 0.000 0.896 395 L HN 0.249 nan 8.230 nan 0.000 0.432 396 L N -0.399 120.741 121.223 -0.139 0.000 2.083 396 L HA -0.196 4.100 4.340 -0.072 0.000 0.209 396 L C 2.758 179.693 176.870 0.108 0.000 1.083 396 L CA 1.057 55.935 54.840 0.065 0.000 0.752 396 L CB -0.452 41.623 42.059 0.026 0.000 0.899 396 L HN 0.220 nan 8.230 nan 0.000 0.433 397 K N -0.277 120.133 120.400 0.018 0.000 2.147 397 K HA -0.090 4.187 4.320 -0.072 0.000 0.205 397 K C 2.057 178.669 176.600 0.021 0.000 1.049 397 K CA 0.983 57.279 56.287 0.015 0.000 0.936 397 K CB -0.454 32.039 32.500 -0.012 0.000 0.722 397 K HN 0.188 nan 8.250 nan 0.000 0.446 398 V N 0.639 120.570 119.914 0.028 0.000 2.379 398 V HA -0.237 3.840 4.120 -0.072 0.000 0.245 398 V C 2.198 178.324 176.094 0.053 0.000 1.044 398 V CA 1.543 63.858 62.300 0.025 0.000 1.036 398 V CB -0.605 31.234 31.823 0.026 0.000 0.664 398 V HN 0.201 nan 8.190 nan 0.000 0.453 399 Y N 1.582 121.912 120.300 0.050 0.000 2.097 399 Y HA -0.264 4.243 4.550 -0.072 0.000 0.282 399 Y C 2.490 178.342 175.900 -0.080 0.000 1.152 399 Y CA 2.209 60.289 58.100 -0.032 0.000 1.136 399 Y CB -0.324 38.196 38.460 0.100 0.000 0.975 399 Y HN 0.367 nan 8.280 nan 0.000 0.498 400 E N 0.212 120.348 120.200 -0.106 0.000 2.077 400 E HA -0.252 4.055 4.350 -0.072 0.000 0.193 400 E C 2.203 178.680 176.600 -0.205 0.000 0.989 400 E CA 1.477 57.753 56.400 -0.207 0.000 0.800 400 E CB -0.216 29.471 29.700 -0.021 0.000 0.746 400 E HN 0.474 nan 8.360 nan 0.000 0.452 401 K N 1.031 121.357 120.400 -0.123 0.000 2.026 401 K HA -0.206 4.071 4.320 -0.072 0.000 0.208 401 K C 2.078 178.600 176.600 -0.130 0.000 1.048 401 K CA 1.515 57.745 56.287 -0.096 0.000 0.929 401 K CB 0.089 32.562 32.500 -0.045 0.000 0.713 401 K HN 0.081 nan 8.250 nan 0.000 0.439 402 Q N -0.570 119.125 119.800 -0.174 0.000 2.311 402 Q HA -0.061 4.236 4.340 -0.072 0.000 0.203 402 Q C 1.785 177.637 176.000 -0.246 0.000 0.954 402 Q CA 1.616 57.310 55.803 -0.180 0.000 0.885 402 Q CB 0.405 29.037 28.738 -0.176 0.000 0.963 402 Q HN 0.566 nan 8.270 nan 0.000 0.471 403 T N -4.606 109.711 114.554 -0.395 0.000 3.023 403 T HA 0.270 4.577 4.350 -0.072 0.000 0.249 403 T C 1.490 176.009 174.700 -0.302 0.000 1.050 403 T CA 0.636 62.489 62.100 -0.412 0.000 1.088 403 T CB 0.623 69.062 68.868 -0.715 0.000 0.946 403 T HN 0.353 nan 8.240 nan 0.000 0.480 404 G N 1.871 110.500 108.800 -0.285 0.000 2.162 404 G HA2 -0.255 3.662 3.960 -0.072 0.000 0.260 404 G HA3 -0.255 3.662 3.960 -0.072 0.000 0.260 404 G C -0.017 174.787 174.900 -0.161 0.000 0.976 404 G CA 0.422 45.418 45.100 -0.174 0.000 0.655 404 G HN 0.701 nan 8.290 nan 0.000 0.533 405 K N 0.645 120.892 120.400 -0.255 0.000 2.087 405 K HA 0.483 4.760 4.320 -0.072 0.000 0.255 405 K C -2.519 174.072 176.600 -0.014 0.000 0.988 405 K CA -1.957 54.255 56.287 -0.124 0.000 0.915 405 K CB 0.900 33.342 32.500 -0.097 0.000 1.043 405 K HN -0.027 nan 8.250 nan 0.000 0.457 406 P HA 0.012 nan 4.420 nan 0.000 0.268 406 P C -0.570 176.889 177.300 0.265 0.000 1.204 406 P CA -0.090 63.094 63.100 0.140 0.000 0.768 406 P CB 0.626 32.399 31.700 0.122 0.000 0.842 407 G N 1.931 110.868 108.800 0.228 0.000 2.372 407 G HA2 0.506 4.422 3.960 -0.072 0.000 0.323 407 G HA3 0.506 4.422 3.960 -0.072 0.000 0.323 407 G C -1.314 173.695 174.900 0.180 0.000 1.152 407 G CA 0.097 45.353 45.100 0.259 0.000 0.906 407 G HN 0.527 nan 8.290 nan 0.000 0.460 408 H N 0.684 119.802 119.070 0.079 0.000 3.014 408 H HA 0.239 4.752 4.556 -0.072 0.000 0.337 408 H C -0.627 174.723 175.328 0.038 0.000 1.320 408 H CA -0.543 55.537 56.048 0.054 0.000 1.128 408 H CB 2.072 31.866 29.762 0.053 0.000 1.862 408 H HN 0.605 nan 8.280 nan 0.000 0.536 409 E N 1.320 121.819 120.200 0.499 0.000 2.360 409 E HA 0.403 4.709 4.350 -0.072 0.000 0.269 409 E C -0.576 176.152 176.600 0.213 0.000 1.022 409 E CA -0.341 56.229 56.400 0.284 0.000 0.887 409 E CB 1.379 31.243 29.700 0.272 0.000 0.990 409 E HN 0.109 nan 8.360 nan 0.000 0.426 410 V N 3.196 123.184 119.914 0.124 0.000 2.709 410 V HA 0.287 4.363 4.120 -0.072 0.000 0.308 410 V C -0.460 175.685 176.094 0.084 0.000 1.062 410 V CA -0.922 61.425 62.300 0.080 0.000 0.901 410 V CB 2.115 33.965 31.823 0.045 0.000 1.003 410 V HN 0.412 nan 8.190 nan 0.000 0.425 411 V N 5.603 125.564 119.914 0.078 0.000 2.495 411 V HA 0.599 4.676 4.120 -0.072 0.000 0.298 411 V C -0.249 175.876 176.094 0.051 0.000 1.031 411 V CA -0.406 61.946 62.300 0.086 0.000 0.871 411 V CB 1.821 33.702 31.823 0.096 0.000 0.988 411 V HN 0.769 nan 8.190 nan 0.000 0.432 412 I N 2.264 122.860 120.570 0.043 0.000 3.108 412 I HA 0.660 4.787 4.170 -0.072 0.000 0.312 412 I C 1.271 177.405 176.117 0.029 0.000 1.095 412 I CA -0.460 60.854 61.300 0.024 0.000 1.000 412 I CB 2.482 40.478 38.000 -0.007 0.000 1.229 412 I HN 0.649 nan 8.210 nan 0.000 0.454 413 G N 2.308 111.127 108.800 0.031 0.000 2.777 413 G HA2 0.154 4.071 3.960 -0.072 0.000 0.211 413 G HA3 0.154 4.071 3.960 -0.072 0.000 0.211 413 G C 0.607 175.540 174.900 0.056 0.000 1.149 413 G CA 0.316 45.449 45.100 0.054 0.000 0.785 413 G HN 0.730 nan 8.290 nan 0.000 0.536 414 G N -0.022 108.780 108.800 0.005 0.000 2.442 414 G HA2 0.481 4.398 3.960 -0.072 0.000 0.249 414 G HA3 0.481 4.398 3.960 -0.072 0.000 0.249 414 G C 0.363 175.275 174.900 0.021 0.000 1.263 414 G CA 0.296 45.393 45.100 -0.006 0.000 0.846 414 G HN 0.369 nan 8.290 nan 0.000 0.555 415 G N -1.099 107.729 108.800 0.048 0.000 2.511 415 G HA2 0.652 4.569 3.960 -0.072 0.000 0.316 415 G HA3 0.652 4.569 3.960 -0.072 0.000 0.316 415 G C -0.605 174.275 174.900 -0.033 0.000 1.210 415 G CA -0.209 44.892 45.100 0.002 0.000 0.969 415 G HN 0.845 nan 8.290 nan 0.000 0.492 416 T N -2.185 112.324 114.554 -0.075 0.000 2.775 416 T HA 0.258 4.565 4.350 -0.072 0.000 0.320 416 T C -0.071 174.577 174.700 -0.087 0.000 1.597 416 T CA -0.460 61.586 62.100 -0.090 0.000 1.022 416 T CB 0.787 69.661 68.868 0.010 0.000 1.485 416 T HN 0.303 nan 8.240 nan 0.000 0.494 417 Y N 1.334 121.608 120.300 -0.042 0.000 2.403 417 Y HA 0.052 4.557 4.550 -0.075 0.000 0.291 417 Y C 2.436 178.342 175.900 0.010 0.000 1.143 417 Y CA 1.558 59.622 58.100 -0.060 0.000 1.257 417 Y CB -0.664 37.817 38.460 0.035 0.000 0.984 417 Y HN 0.789 nan 8.280 nan 0.000 0.550 418 G N 0.816 109.726 108.800 0.184 0.000 2.475 418 G HA2 -0.339 3.577 3.960 -0.072 0.000 0.220 418 G HA3 -0.339 3.577 3.960 -0.072 0.000 0.220 418 G C 1.781 176.611 174.900 -0.116 0.000 1.125 418 G CA 1.123 46.319 45.100 0.160 0.000 0.755 418 G HN 0.523 nan 8.290 nan 0.000 0.565 419 R N 0.247 120.510 120.500 -0.395 0.000 2.241 419 R HA 0.128 4.425 4.340 -0.072 0.000 0.224 419 R C 1.834 177.726 176.300 -0.679 0.000 1.101 419 R CA 0.842 56.395 56.100 -0.911 0.000 0.995 419 R CB -0.513 29.500 30.300 -0.479 0.000 0.870 419 R HN 0.393 nan 8.270 nan 0.000 0.463 420 L N 0.331 121.206 121.223 -0.580 0.000 2.599 420 L HA 0.222 4.519 4.340 -0.072 0.000 0.230 420 L C -0.105 176.128 176.870 -1.061 0.000 1.141 420 L CA 0.128 54.459 54.840 -0.849 0.000 0.877 420 L CB -0.015 41.416 42.059 -1.047 0.000 1.009 420 L HN 0.031 nan 8.230 nan 0.000 0.447 421 F N -1.390 118.455 119.950 -0.174 0.000 2.546 421 F HA 0.223 4.706 4.527 -0.073 0.000 0.320 421 F C 1.427 177.263 175.800 0.061 0.000 1.076 421 F CA -0.954 57.015 58.000 -0.052 0.000 0.928 421 F CB 1.244 40.220 39.000 -0.040 0.000 1.189 421 F HN -0.209 nan 8.300 nan 0.000 0.465 422 E N 1.295 121.630 120.200 0.225 0.000 2.108 422 E HA -0.234 4.073 4.350 -0.072 0.000 0.203 422 E C 0.890 177.610 176.600 0.201 0.000 1.022 422 E CA 1.889 58.398 56.400 0.183 0.000 0.823 422 E CB 0.137 29.905 29.700 0.114 0.000 0.744 422 E HN 0.567 nan 8.360 nan 0.000 0.456 423 R N -0.590 120.023 120.500 0.189 0.000 2.700 423 R HA 0.245 4.542 4.340 -0.072 0.000 0.399 423 R C -0.135 176.269 176.300 0.174 0.000 1.115 423 R CA -0.016 56.156 56.100 0.119 0.000 1.058 423 R CB 1.511 31.838 30.300 0.044 0.000 1.389 423 R HN 0.008 nan 8.270 nan 0.000 0.582 424 G N 0.876 109.862 108.800 0.310 0.000 2.406 424 G HA2 0.360 4.277 3.960 -0.072 0.000 0.251 424 G HA3 0.360 4.277 3.960 -0.072 0.000 0.251 424 G C 0.109 175.176 174.900 0.277 0.000 1.271 424 G CA -0.115 45.143 45.100 0.263 0.000 0.859 424 G HN 0.080 nan 8.290 nan 0.000 0.540 425 V N -0.620 119.410 119.914 0.192 0.000 3.167 425 V HA 0.962 5.039 4.120 -0.072 0.000 0.310 425 V C 0.005 176.224 176.094 0.207 0.000 1.207 425 V CA -1.015 61.389 62.300 0.174 0.000 1.059 425 V CB 1.514 33.396 31.823 0.099 0.000 1.079 425 V HN 1.369 nan 8.190 nan 0.000 0.446 426 A N 1.289 124.222 122.820 0.188 0.000 2.337 426 A HA 0.910 5.186 4.320 -0.072 0.000 0.329 426 A C -1.224 176.521 177.584 0.268 0.000 1.146 426 A CA -0.536 51.626 52.037 0.209 0.000 0.800 426 A CB 1.211 20.279 19.000 0.115 0.000 1.220 426 A HN 1.592 nan 8.150 nan 0.000 0.472 427 F N 2.333 122.341 119.950 0.097 0.000 2.617 427 F HA 0.530 5.013 4.527 -0.072 0.000 0.325 427 F C 0.703 176.467 175.800 -0.059 0.000 1.179 427 F CA 0.743 58.739 58.000 -0.007 0.000 0.965 427 F CB 1.102 40.048 39.000 -0.089 0.000 1.232 427 F HN 1.468 nan 8.300 nan 0.000 0.461 428 G N 3.580 111.847 108.800 -0.889 0.000 2.633 428 G HA2 0.201 4.118 3.960 -0.072 0.000 0.263 428 G HA3 0.201 4.118 3.960 -0.072 0.000 0.263 428 G C 0.348 174.751 174.900 -0.829 0.000 1.310 428 G CA 0.488 44.474 45.100 -1.858 0.000 0.914 428 G HN 2.391 nan 8.290 nan 0.000 0.569 429 A N -3.969 118.288 122.820 -0.939 0.000 3.276 429 A HA 0.029 4.305 4.320 -0.072 0.000 0.229 429 A C 0.669 178.154 177.584 -0.165 0.000 1.298 429 A CA 1.573 53.474 52.037 -0.227 0.000 1.157 429 A CB -1.568 17.390 19.000 -0.070 0.000 0.961 429 A HN 2.053 nan 8.150 nan 0.000 0.467 430 Q N 2.227 121.916 119.800 -0.185 0.000 2.352 430 Q HA 0.492 4.789 4.340 -0.072 0.000 0.260 430 Q C -2.383 173.627 176.000 0.018 0.000 0.976 430 Q CA -1.579 54.182 55.803 -0.069 0.000 0.881 430 Q CB 0.269 28.949 28.738 -0.097 0.000 1.235 430 Q HN 0.667 nan 8.270 nan 0.000 0.419 431 P HA 0.026 nan 4.420 nan 0.000 0.274 431 P C -0.272 177.086 177.300 0.096 0.000 1.237 431 P CA -0.266 62.936 63.100 0.170 0.000 0.793 431 P CB 0.889 32.666 31.700 0.127 0.000 0.977 432 E N 1.779 122.052 120.200 0.122 0.000 2.415 432 E HA -0.060 4.247 4.350 -0.072 0.000 0.262 432 E C 0.295 176.927 176.600 0.053 0.000 1.038 432 E CA -0.061 56.380 56.400 0.069 0.000 0.921 432 E CB -0.181 29.574 29.700 0.091 0.000 0.950 432 E HN 0.344 nan 8.360 nan 0.000 0.438 433 N N 1.041 119.757 118.700 0.027 0.000 2.778 433 N HA -0.167 4.530 4.740 -0.072 0.000 0.249 433 N C -0.066 175.454 175.510 0.017 0.000 1.069 433 N CA 1.124 54.187 53.050 0.020 0.000 0.831 433 N CB -1.740 36.764 38.487 0.029 0.000 1.142 433 N HN 0.571 nan 8.380 nan 0.000 0.573 434 G N 0.858 109.666 108.800 0.013 0.000 2.572 434 G HA2 0.472 4.389 3.960 -0.072 0.000 0.261 434 G HA3 0.472 4.389 3.960 -0.072 0.000 0.261 434 G C -1.793 173.098 174.900 -0.016 0.000 1.197 434 G CA -0.551 44.556 45.100 0.012 0.000 0.870 434 G HN 0.061 nan 8.290 nan 0.000 0.548 435 P HA 0.188 nan 4.420 nan 0.000 0.271 435 P C -0.571 176.663 177.300 -0.109 0.000 1.216 435 P CA -0.484 62.594 63.100 -0.037 0.000 0.776 435 P CB 1.223 32.933 31.700 0.017 0.000 0.881 436 M N 4.868 124.405 119.600 -0.104 0.000 2.201 436 M HA 0.126 4.563 4.480 -0.072 0.000 0.345 436 M C 0.057 176.274 176.300 -0.139 0.000 1.352 436 M CA -0.347 54.871 55.300 -0.137 0.000 1.218 436 M CB -0.543 31.984 32.600 -0.122 0.000 1.512 436 M HN 0.187 nan 8.290 nan 0.000 0.447 437 V N 2.543 122.333 119.914 -0.207 0.000 3.380 437 V HA 0.379 4.456 4.120 -0.072 0.000 0.307 437 V C 0.555 176.583 176.094 -0.110 0.000 1.434 437 V CA -0.294 61.885 62.300 -0.202 0.000 1.075 437 V CB -1.029 30.538 31.823 -0.426 0.000 0.954 437 V HN 0.774 nan 8.190 nan 0.000 0.444 438 M N 1.201 120.754 119.600 -0.077 0.000 2.245 438 M HA 0.344 4.781 4.480 -0.072 0.000 0.344 438 M C 1.210 177.632 176.300 0.203 0.000 1.170 438 M CA 0.859 56.192 55.300 0.055 0.000 1.135 438 M CB -0.394 32.194 32.600 -0.019 0.000 1.574 438 M HN 0.513 nan 8.290 nan 0.000 0.452 439 H N -2.000 117.166 119.070 0.160 0.000 3.898 439 H HA -0.180 4.337 4.556 -0.066 0.000 0.171 439 H C 0.283 175.675 175.328 0.106 0.000 0.920 439 H CA 0.096 56.230 56.048 0.145 0.000 1.238 439 H CB -1.043 28.773 29.762 0.090 0.000 0.997 439 H HN 0.831 nan 8.280 nan 0.000 0.380 440 A N 1.233 124.150 122.820 0.161 0.000 2.272 440 A HA 0.741 5.018 4.320 -0.072 0.000 0.275 440 A C 0.739 178.231 177.584 -0.154 0.000 1.096 440 A CA 0.158 52.204 52.037 0.015 0.000 0.822 440 A CB 0.452 19.426 19.000 -0.043 0.000 1.088 440 A HN 0.496 nan 8.150 nan 0.000 0.495 441 A N 0.786 123.415 122.820 -0.319 0.000 2.407 441 A HA 0.455 4.731 4.320 -0.072 0.000 0.248 441 A C 0.575 177.531 177.584 -1.048 0.000 1.082 441 A CA -0.015 51.496 52.037 -0.876 0.000 0.785 441 A CB -0.353 18.325 19.000 -0.537 0.000 1.020 441 A HN 1.220 nan 8.150 nan 0.000 0.489 442 N N -0.035 117.402 118.700 -2.104 0.000 2.740 442 N HA -0.155 4.542 4.740 -0.072 0.000 0.248 442 N C 0.060 175.460 175.510 -0.183 0.000 1.062 442 N CA 1.372 53.820 53.050 -1.004 0.000 0.704 442 N CB -1.037 37.239 38.487 -0.352 0.000 0.968 442 N HN 0.978 nan 8.380 nan 0.000 0.547 443 E N 0.283 120.312 120.200 -0.285 0.000 2.413 443 E HA 0.226 4.533 4.350 -0.072 0.000 0.263 443 E C -0.146 176.602 176.600 0.248 0.000 1.015 443 E CA 0.048 56.476 56.400 0.046 0.000 0.916 443 E CB 0.378 30.205 29.700 0.212 0.000 0.947 443 E HN 0.265 nan 8.360 nan 0.000 0.440 444 F N 1.472 121.432 119.950 0.017 0.000 2.686 444 F HA 0.535 5.019 4.527 -0.072 0.000 0.311 444 F C -1.393 174.360 175.800 -0.078 0.000 1.128 444 F CA -1.307 56.625 58.000 -0.114 0.000 0.946 444 F CB 1.242 39.910 39.000 -0.554 0.000 1.336 444 F HN 0.408 nan 8.300 nan 0.000 0.457 445 M N 3.392 123.079 119.600 0.144 0.000 2.393 445 M HA 0.552 4.988 4.480 -0.072 0.000 0.299 445 M C -1.668 174.751 176.300 0.199 0.000 1.103 445 M CA -0.841 54.511 55.300 0.087 0.000 0.910 445 M CB 1.931 34.568 32.600 0.061 0.000 1.659 445 M HN 0.680 nan 8.290 nan 0.000 0.445 446 M N 4.130 123.840 119.600 0.184 0.000 2.228 446 M HA 0.101 4.538 4.480 -0.072 0.000 0.351 446 M C 0.798 177.139 176.300 0.069 0.000 1.233 446 M CA -0.138 55.237 55.300 0.124 0.000 1.129 446 M CB 0.481 33.147 32.600 0.110 0.000 1.604 446 M HN 0.949 nan 8.290 nan 0.000 0.457 447 L N 3.905 125.150 121.223 0.036 0.000 2.042 447 L HA -0.227 4.070 4.340 -0.072 0.000 0.210 447 L C 1.655 178.539 176.870 0.022 0.000 1.076 447 L CA 2.500 57.354 54.840 0.023 0.000 0.749 447 L CB -0.824 41.238 42.059 0.005 0.000 0.893 447 L HN 0.837 nan 8.230 nan 0.000 0.432 448 D N -2.046 118.366 120.400 0.020 0.000 2.149 448 D HA -0.231 4.366 4.640 -0.072 0.000 0.198 448 D C 1.514 177.829 176.300 0.026 0.000 0.990 448 D CA 1.536 55.545 54.000 0.015 0.000 0.839 448 D CB -0.541 40.265 40.800 0.009 0.000 0.948 448 D HN 0.396 nan 8.370 nan 0.000 0.460 449 D N -0.248 120.180 120.400 0.047 0.000 2.183 449 D HA -0.067 4.530 4.640 -0.072 0.000 0.203 449 D C 2.069 178.416 176.300 0.078 0.000 0.969 449 D CA 0.341 54.383 54.000 0.070 0.000 0.842 449 D CB -0.145 40.709 40.800 0.091 0.000 0.957 449 D HN 0.238 nan 8.370 nan 0.000 0.484 450 L N 0.894 122.160 121.223 0.071 0.000 2.027 450 L HA -0.133 4.164 4.340 -0.072 0.000 0.206 450 L C 2.032 178.944 176.870 0.070 0.000 1.074 450 L CA 1.227 56.118 54.840 0.085 0.000 0.745 450 L CB -0.229 41.868 42.059 0.065 0.000 0.898 450 L HN -0.100 nan 8.230 nan 0.000 0.433 451 I N -0.618 119.974 120.570 0.036 0.000 2.252 451 I HA -0.210 3.917 4.170 -0.072 0.000 0.245 451 I C 2.488 178.619 176.117 0.024 0.000 1.102 451 I CA 1.179 62.493 61.300 0.024 0.000 1.385 451 I CB -1.467 36.536 38.000 0.004 0.000 1.064 451 I HN 0.358 nan 8.210 nan 0.000 0.414 452 L N 0.772 121.998 121.223 0.005 0.000 2.042 452 L HA -0.161 4.135 4.340 -0.072 0.000 0.210 452 L C 2.501 179.331 176.870 -0.066 0.000 1.076 452 L CA 1.838 56.657 54.840 -0.036 0.000 0.749 452 L CB -0.673 41.354 42.059 -0.054 0.000 0.893 452 L HN 0.037 nan 8.230 nan 0.000 0.432 453 S N -0.329 115.352 115.700 -0.031 0.000 2.402 453 S HA -0.052 4.375 4.470 -0.072 0.000 0.229 453 S C 1.930 176.500 174.600 -0.050 0.000 1.021 453 S CA 1.460 59.577 58.200 -0.139 0.000 0.974 453 S CB -0.447 62.742 63.200 -0.019 0.000 0.800 453 S HN 0.504 nan 8.310 nan 0.000 0.484 454 I N 1.655 122.302 120.570 0.128 0.000 2.208 454 I HA -0.241 3.885 4.170 -0.072 0.000 0.245 454 I C 2.676 178.897 176.117 0.174 0.000 1.097 454 I CA 1.200 62.644 61.300 0.239 0.000 1.363 454 I CB -0.475 37.649 38.000 0.207 0.000 1.051 454 I HN 0.274 nan 8.210 nan 0.000 0.413 455 A N 0.936 123.805 122.820 0.081 0.000 1.898 455 A HA -0.140 4.137 4.320 -0.072 0.000 0.216 455 A C 2.306 179.834 177.584 -0.095 0.000 1.181 455 A CA 1.350 53.420 52.037 0.055 0.000 0.620 455 A CB -0.728 18.305 19.000 0.054 0.000 0.819 455 A HN 0.356 nan 8.150 nan 0.000 0.442 456 I N -1.690 118.792 120.570 -0.147 0.000 2.179 456 I HA -0.268 3.859 4.170 -0.072 0.000 0.242 456 I C 2.347 178.436 176.117 -0.047 0.000 1.088 456 I CA 1.364 62.549 61.300 -0.191 0.000 1.357 456 I CB -0.410 37.394 38.000 -0.327 0.000 1.051 456 I HN 0.370 nan 8.210 nan 0.000 0.409 457 Y N 0.740 121.135 120.300 0.159 0.000 2.242 457 Y HA -0.161 4.346 4.550 -0.071 0.000 0.291 457 Y C 2.629 178.645 175.900 0.193 0.000 1.137 457 Y CA 0.783 59.042 58.100 0.264 0.000 1.181 457 Y CB -1.174 37.501 38.460 0.357 0.000 0.989 457 Y HN 0.117 nan 8.280 nan 0.000 0.527 458 A N -0.056 122.911 122.820 0.245 0.000 1.902 458 A HA -0.248 4.029 4.320 -0.072 0.000 0.217 458 A C 2.225 179.755 177.584 -0.091 0.000 1.181 458 A CA 1.915 54.058 52.037 0.177 0.000 0.623 458 A CB -0.730 18.432 19.000 0.271 0.000 0.818 458 A HN 0.502 nan 8.150 nan 0.000 0.443 459 E N -0.357 119.470 120.200 -0.621 0.000 2.106 459 E HA -0.037 4.270 4.350 -0.072 0.000 0.192 459 E C 2.075 178.593 176.600 -0.137 0.000 0.984 459 E CA 0.873 56.781 56.400 -0.821 0.000 0.806 459 E CB -0.228 28.800 29.700 -1.120 0.000 0.750 459 E HN 0.538 nan 8.360 nan 0.000 0.458 460 A N 0.877 123.694 122.820 -0.004 0.000 1.898 460 A HA -0.136 4.141 4.320 -0.072 0.000 0.216 460 A C 2.126 179.797 177.584 0.145 0.000 1.181 460 A CA 1.151 53.224 52.037 0.061 0.000 0.620 460 A CB -0.539 18.537 19.000 0.126 0.000 0.819 460 A HN 0.315 nan 8.150 nan 0.000 0.442 461 I N -1.872 118.867 120.570 0.282 0.000 2.315 461 I HA -0.244 3.883 4.170 -0.072 0.000 0.248 461 I C 2.457 178.734 176.117 0.266 0.000 1.117 461 I CA 1.615 63.125 61.300 0.349 0.000 1.404 461 I CB -0.383 37.881 38.000 0.441 0.000 1.071 461 I HN 0.557 nan 8.210 nan 0.000 0.419 462 Y N 2.134 122.463 120.300 0.048 0.000 2.114 462 Y HA -0.262 4.244 4.550 -0.072 0.000 0.284 462 Y C 2.524 178.419 175.900 -0.008 0.000 1.143 462 Y CA 1.663 59.678 58.100 -0.141 0.000 1.135 462 Y CB -0.220 38.120 38.460 -0.200 0.000 0.980 462 Y HN 0.082 nan 8.280 nan 0.000 0.499 463 E N 0.461 120.616 120.200 -0.074 0.000 2.118 463 E HA -0.180 4.127 4.350 -0.072 0.000 0.195 463 E C 2.252 178.791 176.600 -0.102 0.000 0.992 463 E CA 1.475 57.784 56.400 -0.151 0.000 0.804 463 E CB -0.433 29.247 29.700 -0.032 0.000 0.741 463 E HN 0.571 nan 8.360 nan 0.000 0.458 464 L N 0.480 121.697 121.223 -0.011 0.000 2.395 464 L HA -0.035 4.262 4.340 -0.072 0.000 0.218 464 L C 2.071 178.965 176.870 0.040 0.000 1.130 464 L CA 1.399 56.253 54.840 0.023 0.000 0.826 464 L CB -0.147 41.964 42.059 0.088 0.000 0.941 464 L HN 0.156 nan 8.230 nan 0.000 0.451 465 T N -4.616 109.981 114.554 0.072 0.000 3.043 465 T HA 0.061 4.368 4.350 -0.072 0.000 0.272 465 T C 1.414 176.197 174.700 0.138 0.000 0.990 465 T CA -0.403 61.763 62.100 0.109 0.000 0.897 465 T CB 0.121 69.098 68.868 0.181 0.000 1.111 465 T HN 0.303 nan 8.240 nan 0.000 0.529 466 K N 1.856 122.285 120.400 0.049 0.000 2.366 466 K HA 0.032 4.309 4.320 -0.072 0.000 0.198 466 K C 0.328 176.932 176.600 0.006 0.000 1.044 466 K CA 0.489 56.814 56.287 0.063 0.000 0.973 466 K CB -0.180 32.113 32.500 -0.345 0.000 0.767 466 K HN 0.574 nan 8.250 nan 0.000 0.475 467 D N 0.598 120.985 120.400 -0.021 0.000 2.392 467 D HA 0.253 4.850 4.640 -0.072 0.000 0.246 467 D C -0.554 175.737 176.300 -0.015 0.000 1.013 467 D CA -0.524 53.465 54.000 -0.019 0.000 0.993 467 D CB 1.219 42.002 40.800 -0.028 0.000 1.219 467 D HN 0.168 nan 8.370 nan 0.000 0.538 468 E N 0.000 120.191 120.200 -0.015 0.000 2.725 468 E HA 0.000 4.307 4.350 -0.072 0.000 0.291 468 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 468 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 468 E HN 0.000 nan 8.360 nan 0.000 0.440