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 3m10_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDQATLDKLE AGFKKLQEAS DCKSLLKKHL TKDVFDSIKN KKTGMGATLL DATA SEQUENCE DVIQSGVENL DSGVGIYAPD AESYRTFGPL FDPIIDDYHG GFKLTDKHPP DATA SEQUENCE KQWGDINTLV GLDPAGQFII STRVRCGRSL QGYPFNPCLT AEQYKEMEEK DATA SEQUENCE VSSTLSSMED ELKGTYYPLT GMSKATQQQL IDDHFLFKEG DRFLQTANAC DATA SEQUENCE RYWPTGRGIF HNDAKTFLVW VNEEDHLRII SMQKGGDLKT VYKRLVTAVD DATA SEQUENCE NIESKLPFSH DDRFGFLTFC PTNLGTTMRA SVHIQLPKLA KDRKVLEDIA DATA SEQUENCE SKFNLQVRGX XXXXXXXXGG VYDISNKRRL GLTEYQAVRE MQDGILEMIK DATA SEQUENCE MEKAAA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.111 176.094 0.029 0.000 1.182 2 V CA 0.000 62.321 62.300 0.036 0.000 1.235 2 V CB 0.000 31.853 31.823 0.050 0.000 1.184 3 D N 1.558 121.978 120.400 0.035 0.000 2.400 3 D HA 0.261 4.900 4.640 -0.002 0.000 0.238 3 D C 0.890 177.209 176.300 0.030 0.000 1.157 3 D CA 0.450 54.468 54.000 0.031 0.000 0.889 3 D CB 1.371 42.192 40.800 0.036 0.000 1.199 3 D HN 0.859 nan 8.370 nan 0.000 0.436 4 Q N 2.007 121.823 119.800 0.027 0.000 2.096 4 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 4 Q C 1.751 177.771 176.000 0.034 0.000 0.982 4 Q CA 2.120 57.939 55.803 0.027 0.000 0.850 4 Q CB -0.399 28.354 28.738 0.024 0.000 0.901 4 Q HN 0.578 nan 8.270 nan 0.000 0.422 5 A N -0.798 122.042 122.820 0.034 0.000 1.948 5 A HA -0.227 4.092 4.320 -0.002 0.000 0.220 5 A C 2.276 179.886 177.584 0.043 0.000 1.177 5 A CA 2.128 54.188 52.037 0.037 0.000 0.636 5 A CB -1.059 17.962 19.000 0.035 0.000 0.815 5 A HN 0.514 nan 8.150 nan 0.000 0.449 6 T N 0.352 114.933 114.554 0.045 0.000 2.701 6 T HA -0.046 4.303 4.350 -0.002 0.000 0.263 6 T C 1.838 176.574 174.700 0.061 0.000 1.040 6 T CA 1.323 63.454 62.100 0.052 0.000 1.147 6 T CB -0.403 68.495 68.868 0.051 0.000 0.865 6 T HN 0.364 nan 8.240 nan 0.000 0.426 7 L N 1.077 122.331 121.223 0.052 0.000 2.043 7 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 7 L C 2.509 179.430 176.870 0.084 0.000 1.075 7 L CA 1.334 56.209 54.840 0.060 0.000 0.752 7 L CB -0.715 41.365 42.059 0.035 0.000 0.891 7 L HN 0.203 nan 8.230 nan 0.000 0.432 8 D N 0.189 120.628 120.400 0.066 0.000 2.104 8 D HA -0.186 4.453 4.640 -0.002 0.000 0.194 8 D C 2.229 178.574 176.300 0.076 0.000 0.994 8 D CA 1.351 55.390 54.000 0.065 0.000 0.830 8 D CB -0.078 40.751 40.800 0.048 0.000 0.959 8 D HN 0.284 nan 8.370 nan 0.000 0.452 9 K N 0.050 120.493 120.400 0.072 0.000 2.097 9 K HA 0.004 4.323 4.320 -0.002 0.000 0.205 9 K C 2.356 179.016 176.600 0.101 0.000 1.050 9 K CA 0.324 56.654 56.287 0.070 0.000 0.938 9 K CB -0.084 32.450 32.500 0.057 0.000 0.718 9 K HN 0.133 nan 8.250 nan 0.000 0.442 10 L N 1.237 122.546 121.223 0.142 0.000 2.012 10 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 10 L C 2.432 179.480 176.870 0.297 0.000 1.073 10 L CA 1.214 56.203 54.840 0.249 0.000 0.748 10 L CB -0.362 41.877 42.059 0.300 0.000 0.891 10 L HN 0.205 nan 8.230 nan 0.000 0.431 11 E N 0.087 120.452 120.200 0.274 0.000 2.077 11 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 11 E C 2.271 178.943 176.600 0.121 0.000 0.989 11 E CA 1.387 57.923 56.400 0.226 0.000 0.800 11 E CB -0.243 29.565 29.700 0.180 0.000 0.746 11 E HN 0.475 nan 8.360 nan 0.000 0.452 12 A N 1.186 124.060 122.820 0.091 0.000 1.902 12 A HA -0.087 4.231 4.320 -0.002 0.000 0.217 12 A C 2.494 180.093 177.584 0.025 0.000 1.181 12 A CA 1.967 54.034 52.037 0.050 0.000 0.623 12 A CB -1.065 17.959 19.000 0.040 0.000 0.818 12 A HN 0.338 nan 8.150 nan 0.000 0.443 13 G N -1.352 107.469 108.800 0.035 0.000 2.418 13 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 13 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 13 G C 1.477 176.343 174.900 -0.057 0.000 1.158 13 G CA 1.104 46.205 45.100 0.001 0.000 0.771 13 G HN 0.500 nan 8.290 nan 0.000 0.545 14 F N 1.412 121.197 119.950 -0.275 0.000 2.134 14 F HA 0.038 4.563 4.527 -0.002 0.000 0.299 14 F C 2.666 178.303 175.800 -0.272 0.000 1.097 14 F CA 1.777 59.507 58.000 -0.450 0.000 1.264 14 F CB -0.008 38.360 39.000 -1.054 0.000 1.001 14 F HN 0.030 nan 8.300 nan 0.000 0.479 15 K N 0.226 120.581 120.400 -0.075 0.000 2.097 15 K HA -0.217 4.102 4.320 -0.002 0.000 0.206 15 K C 2.230 178.736 176.600 -0.156 0.000 1.049 15 K CA 1.536 57.764 56.287 -0.098 0.000 0.933 15 K CB -0.229 32.275 32.500 0.006 0.000 0.717 15 K HN 0.225 nan 8.250 nan 0.000 0.442 16 K N 1.241 121.567 120.400 -0.123 0.000 2.026 16 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 16 K C 2.075 178.581 176.600 -0.157 0.000 1.048 16 K CA 1.117 57.338 56.287 -0.110 0.000 0.929 16 K CB -0.078 32.378 32.500 -0.072 0.000 0.713 16 K HN 0.037 nan 8.250 nan 0.000 0.439 17 L N 1.040 122.132 121.223 -0.218 0.000 2.012 17 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 17 L C 2.760 179.451 176.870 -0.299 0.000 1.073 17 L CA 1.235 55.924 54.840 -0.253 0.000 0.748 17 L CB -0.484 41.394 42.059 -0.303 0.000 0.891 17 L HN 0.293 nan 8.230 nan 0.000 0.431 18 Q N 0.013 119.556 119.800 -0.428 0.000 2.170 18 Q HA -0.218 4.121 4.340 -0.002 0.000 0.203 18 Q C 1.930 177.808 176.000 -0.204 0.000 0.976 18 Q CA 1.512 57.095 55.803 -0.368 0.000 0.858 18 Q CB -0.158 28.319 28.738 -0.435 0.000 0.907 18 Q HN 0.620 nan 8.270 nan 0.000 0.433 19 E N -0.003 120.098 120.200 -0.165 0.000 2.447 19 E HA 0.136 4.485 4.350 -0.002 0.000 0.195 19 E C 0.129 176.676 176.600 -0.088 0.000 1.028 19 E CA 0.083 56.420 56.400 -0.105 0.000 0.876 19 E CB 0.355 30.006 29.700 -0.082 0.000 0.885 19 E HN 0.132 nan 8.360 nan 0.000 0.500 20 A N 1.247 124.007 122.820 -0.100 0.000 2.797 20 A HA 0.125 4.444 4.320 -0.002 0.000 0.296 20 A C 1.169 178.710 177.584 -0.072 0.000 1.580 20 A CA -0.088 51.903 52.037 -0.078 0.000 1.277 20 A CB -0.142 18.812 19.000 -0.078 0.000 1.101 20 A HN 0.032 nan 8.150 nan 0.000 0.562 21 S N 1.275 116.940 115.700 -0.059 0.000 2.387 21 S HA -0.143 4.326 4.470 -0.002 0.000 0.230 21 S C 1.111 175.683 174.600 -0.046 0.000 1.035 21 S CA 1.852 60.021 58.200 -0.052 0.000 1.014 21 S CB -0.117 63.058 63.200 -0.040 0.000 0.836 21 S HN 0.778 nan 8.310 nan 0.000 0.466 22 D N 0.039 120.415 120.400 -0.039 0.000 2.339 22 D HA 0.126 4.765 4.640 -0.002 0.000 0.217 22 D C 0.415 176.696 176.300 -0.032 0.000 1.050 22 D CA -0.027 53.954 54.000 -0.031 0.000 0.856 22 D CB -0.267 40.520 40.800 -0.023 0.000 0.922 22 D HN 0.293 nan 8.370 nan 0.000 0.518 23 C N 1.491 120.766 119.300 -0.042 0.000 2.634 23 C HA 0.108 4.567 4.460 -0.002 0.000 0.418 23 C C 1.287 176.251 174.990 -0.044 0.000 1.373 23 C CA -0.002 58.991 59.018 -0.041 0.000 1.756 23 C CB -0.456 27.250 27.740 -0.057 0.000 2.589 23 C HN 0.169 nan 8.230 nan 0.000 0.602 24 K N 3.406 123.788 120.400 -0.032 0.000 2.469 24 K HA 0.109 4.428 4.320 -0.002 0.000 0.204 24 K C 0.749 177.331 176.600 -0.030 0.000 1.047 24 K CA -0.036 56.232 56.287 -0.032 0.000 1.072 24 K CB 0.413 32.901 32.500 -0.021 0.000 0.863 24 K HN 0.826 nan 8.250 nan 0.000 0.530 25 S N 0.029 115.710 115.700 -0.032 0.000 2.579 25 S HA 0.111 4.580 4.470 -0.002 0.000 0.275 25 S C 1.313 175.897 174.600 -0.026 0.000 1.345 25 S CA -0.498 57.684 58.200 -0.029 0.000 1.031 25 S CB 0.667 63.847 63.200 -0.033 0.000 0.892 25 S HN 0.176 nan 8.310 nan 0.000 0.529 26 L N 1.214 122.437 121.223 0.000 0.000 2.201 26 L HA -0.069 4.270 4.340 -0.002 0.000 0.212 26 L C 2.432 179.341 176.870 0.065 0.000 1.105 26 L CA 0.733 55.618 54.840 0.076 0.000 0.775 26 L CB -0.795 41.339 42.059 0.124 0.000 0.913 26 L HN 0.718 nan 8.230 nan 0.000 0.440 27 L N 0.715 121.926 121.223 -0.020 0.000 1.989 27 L HA -0.254 4.085 4.340 -0.002 0.000 0.211 27 L C 2.599 179.450 176.870 -0.032 0.000 1.071 27 L CA 1.997 56.813 54.840 -0.039 0.000 0.749 27 L CB -0.653 41.361 42.059 -0.075 0.000 0.890 27 L HN 0.155 nan 8.230 nan 0.000 0.431 28 K N -0.414 119.947 120.400 -0.066 0.000 2.057 28 K HA -0.256 4.063 4.320 -0.002 0.000 0.207 28 K C 2.355 178.888 176.600 -0.111 0.000 1.049 28 K CA 1.717 57.941 56.287 -0.105 0.000 0.931 28 K CB -0.213 32.218 32.500 -0.116 0.000 0.714 28 K HN 0.382 nan 8.250 nan 0.000 0.440 29 K N -0.396 119.925 120.400 -0.131 0.000 2.063 29 K HA -0.179 4.139 4.320 -0.002 0.000 0.208 29 K C 1.568 177.978 176.600 -0.317 0.000 1.048 29 K CA 1.591 57.722 56.287 -0.261 0.000 0.928 29 K CB -0.007 32.269 32.500 -0.373 0.000 0.713 29 K HN 0.380 nan 8.250 nan 0.000 0.442 30 H N -1.045 118.028 119.070 0.004 0.000 2.740 30 H HA 0.056 4.611 4.556 -0.002 0.000 0.265 30 H C -0.066 175.298 175.328 0.059 0.000 0.978 30 H CA -0.072 55.994 56.048 0.031 0.000 1.198 30 H CB 0.539 30.317 29.762 0.026 0.000 1.467 30 H HN 0.068 nan 8.280 nan 0.000 0.511 31 L N 4.089 125.397 121.223 0.142 0.000 2.391 31 L HA 0.090 4.429 4.340 -0.002 0.000 0.249 31 L C 0.822 177.851 176.870 0.265 0.000 1.308 31 L CA -0.220 54.736 54.840 0.194 0.000 1.209 31 L CB -0.768 41.388 42.059 0.162 0.000 1.401 31 L HN 0.077 nan 8.230 nan 0.000 0.416 32 T N -1.637 113.061 114.554 0.241 0.000 2.813 32 T HA 0.086 4.435 4.350 -0.002 0.000 0.297 32 T C 1.262 176.176 174.700 0.357 0.000 1.036 32 T CA 0.017 62.269 62.100 0.253 0.000 1.044 32 T CB 0.804 69.772 68.868 0.167 0.000 0.993 32 T HN 0.574 nan 8.240 nan 0.000 0.535 33 K N 0.544 121.154 120.400 0.351 0.000 2.044 33 K HA -0.209 4.110 4.320 -0.002 0.000 0.210 33 K C 1.487 178.152 176.600 0.109 0.000 1.049 33 K CA 2.113 58.511 56.287 0.185 0.000 0.927 33 K CB -0.376 32.236 32.500 0.188 0.000 0.713 33 K HN 0.649 nan 8.250 nan 0.000 0.443 34 D N 0.134 120.603 120.400 0.114 0.000 2.144 34 D HA -0.120 4.519 4.640 -0.002 0.000 0.199 34 D C 1.937 178.287 176.300 0.083 0.000 0.984 34 D CA 0.932 54.978 54.000 0.078 0.000 0.834 34 D CB -0.080 40.762 40.800 0.071 0.000 0.955 34 D HN 0.058 nan 8.370 nan 0.000 0.465 35 V N 0.726 120.717 119.914 0.129 0.000 2.307 35 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 35 V C 2.104 178.284 176.094 0.143 0.000 1.045 35 V CA 1.135 63.517 62.300 0.138 0.000 1.024 35 V CB -0.534 31.392 31.823 0.171 0.000 0.651 35 V HN 0.097 nan 8.190 nan 0.000 0.449 36 F N 1.874 121.827 119.950 0.004 0.000 2.065 36 F HA -0.240 4.286 4.527 -0.002 0.000 0.298 36 F C 2.213 177.957 175.800 -0.094 0.000 1.112 36 F CA 2.230 60.186 58.000 -0.074 0.000 1.212 36 F CB -0.547 38.267 39.000 -0.310 0.000 0.975 36 F HN 0.233 nan 8.300 nan 0.000 0.476 37 D N -0.228 120.050 120.400 -0.203 0.000 2.144 37 D HA -0.167 4.472 4.640 -0.002 0.000 0.199 37 D C 2.535 178.726 176.300 -0.183 0.000 0.984 37 D CA 1.699 55.539 54.000 -0.267 0.000 0.834 37 D CB -0.647 40.087 40.800 -0.110 0.000 0.955 37 D HN 0.453 nan 8.370 nan 0.000 0.465 38 S N 0.266 115.917 115.700 -0.082 0.000 2.481 38 S HA -0.077 4.392 4.470 -0.002 0.000 0.231 38 S C 1.923 176.506 174.600 -0.028 0.000 0.996 38 S CA 0.595 58.773 58.200 -0.037 0.000 0.942 38 S CB -0.396 62.810 63.200 0.010 0.000 0.768 38 S HN 0.545 nan 8.310 nan 0.000 0.520 39 I N -1.857 118.695 120.570 -0.030 0.000 4.403 39 I HA 0.338 4.507 4.170 -0.002 0.000 0.331 39 I C 1.702 177.853 176.117 0.058 0.000 1.327 39 I CA -0.266 61.075 61.300 0.068 0.000 1.175 39 I CB -0.008 38.140 38.000 0.247 0.000 1.165 39 I HN 0.139 nan 8.210 nan 0.000 0.413 40 K N 1.633 121.921 120.400 -0.186 0.000 2.280 40 K HA -0.053 4.266 4.320 -0.002 0.000 0.202 40 K C 0.663 177.206 176.600 -0.095 0.000 1.047 40 K CA 2.015 58.143 56.287 -0.265 0.000 0.942 40 K CB -0.714 31.317 32.500 -0.781 0.000 0.739 40 K HN 0.450 nan 8.250 nan 0.000 0.457 41 N N 0.308 118.967 118.700 -0.068 0.000 2.270 41 N HA 0.061 4.800 4.740 -0.002 0.000 0.198 41 N C -0.668 174.855 175.510 0.021 0.000 1.117 41 N CA -0.181 52.854 53.050 -0.026 0.000 0.845 41 N CB 0.483 38.941 38.487 -0.050 0.000 0.980 41 N HN 0.139 nan 8.380 nan 0.000 0.486 42 K N 0.920 121.364 120.400 0.073 0.000 2.087 42 K HA 0.387 4.706 4.320 -0.002 0.000 0.255 42 K C -0.317 176.353 176.600 0.117 0.000 0.988 42 K CA -0.366 55.940 56.287 0.030 0.000 0.915 42 K CB 1.300 33.741 32.500 -0.100 0.000 1.043 42 K HN -0.131 nan 8.250 nan 0.000 0.457 43 K N 0.616 121.020 120.400 0.007 0.000 2.546 43 K HA 0.166 4.485 4.320 -0.002 0.000 0.264 43 K C -0.962 175.624 176.600 -0.023 0.000 0.937 43 K CA -0.545 55.791 56.287 0.080 0.000 0.833 43 K CB 1.743 34.289 32.500 0.076 0.000 1.378 43 K HN 0.783 nan 8.250 nan 0.000 0.432 44 T N -0.485 114.084 114.554 0.025 0.000 2.816 44 T HA 0.259 4.608 4.350 -0.002 0.000 0.282 44 T C 1.344 176.039 174.700 -0.008 0.000 0.993 44 T CA -0.053 62.033 62.100 -0.023 0.000 0.994 44 T CB 1.209 70.085 68.868 0.013 0.000 1.025 44 T HN 0.680 nan 8.240 nan 0.000 0.529 45 G N -0.194 108.594 108.800 -0.022 0.000 2.448 45 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.219 45 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.219 45 G C 1.322 176.219 174.900 -0.005 0.000 1.127 45 G CA 0.412 45.503 45.100 -0.015 0.000 0.766 45 G HN 0.718 nan 8.290 nan 0.000 0.552 46 M N -0.064 119.536 119.600 -0.001 0.000 2.556 46 M HA 0.231 4.710 4.480 -0.002 0.000 0.245 46 M C 1.725 178.042 176.300 0.029 0.000 1.128 46 M CA 0.769 56.073 55.300 0.006 0.000 1.069 46 M CB 0.595 33.193 32.600 -0.003 0.000 1.469 46 M HN 0.356 nan 8.290 nan 0.000 0.494 47 G N 0.626 109.451 108.800 0.041 0.000 2.148 47 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.203 47 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.203 47 G C 0.054 175.010 174.900 0.094 0.000 0.993 47 G CA -0.093 45.043 45.100 0.060 0.000 0.661 47 G HN 0.636 nan 8.290 nan 0.000 0.518 48 A N 0.340 123.233 122.820 0.122 0.000 2.388 48 A HA 0.837 5.156 4.320 -0.002 0.000 0.257 48 A C 0.850 178.593 177.584 0.265 0.000 1.095 48 A CA 1.099 53.239 52.037 0.171 0.000 0.791 48 A CB 0.550 19.662 19.000 0.186 0.000 1.029 48 A HN 1.788 nan 8.150 nan 0.000 0.489 49 T N -0.364 114.303 114.554 0.188 0.000 2.905 49 T HA 0.430 4.779 4.350 -0.002 0.000 0.283 49 T C 0.902 175.493 174.700 -0.181 0.000 1.031 49 T CA -0.321 61.892 62.100 0.189 0.000 1.002 49 T CB 0.558 69.491 68.868 0.108 0.000 1.200 49 T HN 0.643 nan 8.240 nan 0.000 0.560 50 L N 0.413 121.422 121.223 -0.357 0.000 2.191 50 L HA 0.108 4.447 4.340 -0.002 0.000 0.212 50 L C 2.140 178.851 176.870 -0.264 0.000 1.103 50 L CA 1.501 55.963 54.840 -0.630 0.000 0.769 50 L CB -1.270 40.615 42.059 -0.289 0.000 0.908 50 L HN 0.756 nan 8.230 nan 0.000 0.438 51 L N -0.454 120.713 121.223 -0.094 0.000 2.046 51 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 51 L C 1.909 178.772 176.870 -0.011 0.000 1.077 51 L CA 1.829 56.660 54.840 -0.015 0.000 0.747 51 L CB -0.908 41.169 42.059 0.030 0.000 0.896 51 L HN 0.346 nan 8.230 nan 0.000 0.432 52 D N -1.186 119.206 120.400 -0.013 0.000 2.378 52 D HA -0.101 4.537 4.640 -0.002 0.000 0.222 52 D C 2.078 178.406 176.300 0.048 0.000 0.980 52 D CA 0.987 55.015 54.000 0.046 0.000 0.907 52 D CB 0.301 41.149 40.800 0.080 0.000 0.899 52 D HN 0.332 nan 8.370 nan 0.000 0.527 53 V N 0.953 120.825 119.914 -0.070 0.000 2.581 53 V HA -0.018 4.101 4.120 -0.002 0.000 0.240 53 V C 2.196 178.249 176.094 -0.068 0.000 1.054 53 V CA 0.609 62.859 62.300 -0.084 0.000 1.076 53 V CB 0.098 31.744 31.823 -0.295 0.000 0.748 53 V HN 0.194 nan 8.190 nan 0.000 0.474 54 I N -2.732 117.792 120.570 -0.075 0.000 3.968 54 I HA 0.121 4.290 4.170 -0.002 0.000 0.328 54 I C 2.009 178.136 176.117 0.018 0.000 1.290 54 I CA 0.532 61.802 61.300 -0.049 0.000 1.163 54 I CB -0.175 37.795 38.000 -0.049 0.000 1.024 54 I HN 0.177 nan 8.210 nan 0.000 0.413 55 Q N 1.481 121.309 119.800 0.047 0.000 2.065 55 Q HA -0.280 4.059 4.340 -0.002 0.000 0.213 55 Q C 2.423 178.471 176.000 0.080 0.000 1.012 55 Q CA 2.812 58.653 55.803 0.063 0.000 0.876 55 Q CB -0.334 28.451 28.738 0.078 0.000 0.954 55 Q HN 0.661 nan 8.270 nan 0.000 0.413 56 S N -0.581 115.207 115.700 0.146 0.000 2.368 56 S HA -0.124 4.345 4.470 -0.002 0.000 0.225 56 S C 1.873 176.564 174.600 0.151 0.000 1.030 56 S CA 1.376 59.693 58.200 0.194 0.000 0.999 56 S CB -0.466 62.982 63.200 0.414 0.000 0.844 56 S HN 0.568 nan 8.310 nan 0.000 0.459 57 G N 0.199 109.060 108.800 0.100 0.000 2.448 57 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.218 57 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.218 57 G C 1.392 176.305 174.900 0.022 0.000 1.135 57 G CA 0.865 45.997 45.100 0.053 0.000 0.784 57 G HN 0.472 nan 8.290 nan 0.000 0.543 58 V N 0.671 120.593 119.914 0.013 0.000 2.346 58 V HA -0.087 4.032 4.120 -0.002 0.000 0.244 58 V C 2.653 178.742 176.094 -0.009 0.000 1.037 58 V CA 1.706 64.001 62.300 -0.008 0.000 1.029 58 V CB -0.234 31.587 31.823 -0.003 0.000 0.663 58 V HN 0.366 nan 8.190 nan 0.000 0.454 59 E N 0.483 120.683 120.200 0.000 0.000 2.152 59 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 59 E C 0.349 176.923 176.600 -0.044 0.000 0.983 59 E CA 0.603 56.989 56.400 -0.022 0.000 0.818 59 E CB -0.108 29.577 29.700 -0.024 0.000 0.758 59 E HN 0.560 nan 8.360 nan 0.000 0.467 60 N N 1.218 119.905 118.700 -0.021 0.000 2.800 60 N HA 0.164 4.903 4.740 -0.002 0.000 0.240 60 N C 0.741 176.288 175.510 0.062 0.000 1.096 60 N CA -0.016 53.017 53.050 -0.027 0.000 0.877 60 N CB 1.373 39.788 38.487 -0.120 0.000 1.138 60 N HN 0.038 nan 8.380 nan 0.000 0.509 61 L N 0.452 121.688 121.223 0.022 0.000 2.362 61 L HA -0.149 4.190 4.340 -0.002 0.000 0.219 61 L C 1.562 178.461 176.870 0.049 0.000 1.134 61 L CA 1.037 55.888 54.840 0.018 0.000 0.807 61 L CB -0.117 41.935 42.059 -0.013 0.000 0.927 61 L HN 0.360 nan 8.230 nan 0.000 0.447 62 D N -1.751 118.706 120.400 0.095 0.000 2.328 62 D HA -0.038 4.601 4.640 -0.002 0.000 0.226 62 D C 0.655 177.057 176.300 0.170 0.000 1.066 62 D CA -0.028 54.043 54.000 0.118 0.000 0.861 62 D CB -0.166 40.708 40.800 0.124 0.000 0.912 62 D HN -0.021 nan 8.370 nan 0.000 0.521 63 S N 0.097 115.932 115.700 0.225 0.000 2.552 63 S HA 0.325 4.794 4.470 -0.002 0.000 0.289 63 S C 1.615 176.204 174.600 -0.017 0.000 1.304 63 S CA 0.016 58.291 58.200 0.125 0.000 1.063 63 S CB 1.357 64.646 63.200 0.149 0.000 0.848 63 S HN 0.466 nan 8.310 nan 0.000 0.499 64 G N 2.153 110.892 108.800 -0.102 0.000 2.404 64 G HA2 -0.084 3.874 3.960 -0.002 0.000 0.215 64 G HA3 -0.084 3.874 3.960 -0.002 0.000 0.215 64 G C 1.049 175.904 174.900 -0.075 0.000 1.174 64 G CA 0.837 45.895 45.100 -0.072 0.000 0.780 64 G HN 0.541 nan 8.290 nan 0.000 0.537 65 V N -0.214 119.605 119.914 -0.158 0.000 2.635 65 V HA 0.502 4.621 4.120 -0.002 0.000 0.233 65 V C 2.232 178.207 176.094 -0.199 0.000 1.097 65 V CA 1.322 63.503 62.300 -0.197 0.000 1.134 65 V CB -0.631 30.977 31.823 -0.358 0.000 0.841 65 V HN 0.878 nan 8.190 nan 0.000 0.496 66 G N 1.204 109.846 108.800 -0.264 0.000 2.159 66 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.227 66 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.227 66 G C 0.011 174.764 174.900 -0.244 0.000 0.986 66 G CA 0.219 45.214 45.100 -0.174 0.000 0.651 66 G HN 0.874 nan 8.290 nan 0.000 0.523 67 I N -3.123 117.176 120.570 -0.450 0.000 2.828 67 I HA 0.918 5.087 4.170 -0.002 0.000 0.302 67 I C -0.653 175.047 176.117 -0.694 0.000 1.101 67 I CA -1.906 59.122 61.300 -0.453 0.000 1.031 67 I CB 1.779 39.472 38.000 -0.511 0.000 1.231 67 I HN -0.071 nan 8.210 nan 0.000 0.427 68 Y N 2.605 122.773 120.300 -0.220 0.000 2.605 68 Y HA 0.773 5.321 4.550 -0.002 0.000 0.343 68 Y C 0.005 175.906 175.900 0.002 0.000 1.036 68 Y CA -1.100 56.836 58.100 -0.274 0.000 1.065 68 Y CB 2.294 40.479 38.460 -0.458 0.000 1.288 68 Y HN 0.796 nan 8.280 nan 0.000 0.481 69 A N 2.804 125.769 122.820 0.241 0.000 2.252 69 A HA 0.418 4.737 4.320 -0.002 0.000 0.309 69 A C -2.144 175.719 177.584 0.466 0.000 1.285 69 A CA -1.557 50.646 52.037 0.277 0.000 0.900 69 A CB 0.238 19.282 19.000 0.074 0.000 1.157 69 A HN 0.534 nan 8.150 nan 0.000 0.536 70 P HA 0.053 nan 4.420 nan 0.000 0.231 70 P C -0.395 176.932 177.300 0.046 0.000 1.168 70 P CA 1.059 64.318 63.100 0.266 0.000 0.779 70 P CB 0.085 31.899 31.700 0.190 0.000 0.844 71 D N -3.065 117.169 120.400 -0.276 0.000 2.738 71 D HA 0.305 4.944 4.640 -0.002 0.000 0.308 71 D C 0.686 176.433 176.300 -0.922 0.000 1.311 71 D CA -0.523 52.942 54.000 -0.892 0.000 0.799 71 D CB -0.102 40.491 40.800 -0.345 0.000 1.332 71 D HN -0.170 nan 8.370 nan 0.000 0.441 72 A N -0.163 122.188 122.820 -0.783 0.000 1.902 72 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 72 A C 1.816 179.410 177.584 0.017 0.000 1.181 72 A CA 2.113 54.066 52.037 -0.140 0.000 0.623 72 A CB -0.945 18.084 19.000 0.048 0.000 0.818 72 A HN 0.701 nan 8.150 nan 0.000 0.443 73 E N 0.494 120.661 120.200 -0.054 0.000 2.265 73 E HA -0.160 4.189 4.350 -0.002 0.000 0.196 73 E C 2.036 178.619 176.600 -0.029 0.000 0.996 73 E CA 1.213 57.600 56.400 -0.021 0.000 0.832 73 E CB -0.114 29.561 29.700 -0.042 0.000 0.756 73 E HN 0.762 nan 8.360 nan 0.000 0.491 74 S N -0.543 115.136 115.700 -0.035 0.000 2.419 74 S HA -0.206 4.263 4.470 -0.002 0.000 0.233 74 S C 1.704 176.200 174.600 -0.173 0.000 1.016 74 S CA 0.874 59.105 58.200 0.053 0.000 0.974 74 S CB -0.672 62.627 63.200 0.164 0.000 0.786 74 S HN 0.407 nan 8.310 nan 0.000 0.492 75 Y N 1.710 121.785 120.300 -0.375 0.000 2.274 75 Y HA -0.007 4.542 4.550 -0.002 0.000 0.290 75 Y C 2.913 178.770 175.900 -0.072 0.000 1.145 75 Y CA 1.591 59.370 58.100 -0.535 0.000 1.203 75 Y CB -0.201 38.043 38.460 -0.361 0.000 0.984 75 Y HN 0.256 nan 8.280 nan 0.000 0.533 76 R N -0.641 119.925 120.500 0.110 0.000 2.064 76 R HA -0.063 4.276 4.340 -0.002 0.000 0.221 76 R C 2.172 178.468 176.300 -0.007 0.000 1.136 76 R CA 1.590 57.741 56.100 0.085 0.000 0.980 76 R CB -0.460 29.864 30.300 0.041 0.000 0.876 76 R HN 0.075 nan 8.270 nan 0.000 0.437 77 T N 0.396 114.861 114.554 -0.149 0.000 2.699 77 T HA -0.148 4.201 4.350 -0.002 0.000 0.268 77 T C 0.674 175.064 174.700 -0.517 0.000 1.036 77 T CA 1.518 63.365 62.100 -0.422 0.000 1.147 77 T CB -0.183 68.251 68.868 -0.722 0.000 0.862 77 T HN 0.201 nan 8.240 nan 0.000 0.446 78 F N 0.636 120.674 119.950 0.147 0.000 2.837 78 F HA 0.434 4.960 4.527 -0.002 0.000 0.298 78 F C 1.935 177.929 175.800 0.322 0.000 1.161 78 F CA -0.912 57.221 58.000 0.222 0.000 1.353 78 F CB -0.229 38.937 39.000 0.277 0.000 0.951 78 F HN 0.109 nan 8.300 nan 0.000 0.508 79 G N 1.698 110.692 108.800 0.324 0.000 2.469 79 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.220 79 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.220 79 G C -0.673 174.402 174.900 0.290 0.000 1.136 79 G CA 0.782 46.083 45.100 0.335 0.000 0.759 79 G HN 0.240 nan 8.290 nan 0.000 0.562 80 P HA -0.048 nan 4.420 nan 0.000 0.221 80 P C 1.713 179.116 177.300 0.172 0.000 1.145 80 P CA 0.566 63.771 63.100 0.175 0.000 0.795 80 P CB 0.055 31.843 31.700 0.146 0.000 0.775 81 L N -2.842 118.495 121.223 0.190 0.000 2.269 81 L HA 0.219 4.558 4.340 -0.002 0.000 0.200 81 L C 2.070 178.944 176.870 0.006 0.000 1.069 81 L CA 1.250 56.136 54.840 0.077 0.000 0.804 81 L CB -1.098 40.962 42.059 0.002 0.000 0.987 81 L HN -0.208 nan 8.230 nan 0.000 0.468 82 F N 0.649 120.640 119.950 0.069 0.000 2.126 82 F HA -0.231 4.295 4.527 -0.002 0.000 0.299 82 F C 2.247 178.085 175.800 0.064 0.000 1.096 82 F CA 1.749 59.761 58.000 0.021 0.000 1.255 82 F CB -0.454 38.552 39.000 0.010 0.000 0.997 82 F HN 0.173 nan 8.300 nan 0.000 0.479 83 D N 0.118 120.720 120.400 0.337 0.000 2.092 83 D HA -0.154 4.485 4.640 -0.002 0.000 0.193 83 D C -0.362 176.039 176.300 0.168 0.000 0.994 83 D CA 1.636 55.829 54.000 0.322 0.000 0.828 83 D CB -1.932 39.036 40.800 0.281 0.000 0.963 83 D HN 0.179 nan 8.370 nan 0.000 0.450 84 P HA -0.031 nan 4.420 nan 0.000 0.217 84 P C 1.792 178.845 177.300 -0.411 0.000 1.150 84 P CA 0.752 63.732 63.100 -0.199 0.000 0.832 84 P CB 0.027 31.564 31.700 -0.271 0.000 0.787 85 I N -1.253 119.128 120.570 -0.315 0.000 2.252 85 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 85 I C 2.292 178.430 176.117 0.034 0.000 1.102 85 I CA 1.347 62.531 61.300 -0.193 0.000 1.385 85 I CB -0.504 37.410 38.000 -0.143 0.000 1.064 85 I HN -0.129 nan 8.210 nan 0.000 0.414 86 I N 0.875 121.518 120.570 0.122 0.000 2.179 86 I HA -0.332 3.837 4.170 -0.002 0.000 0.242 86 I C 2.290 178.609 176.117 0.337 0.000 1.088 86 I CA 1.819 63.278 61.300 0.265 0.000 1.357 86 I CB -0.428 37.676 38.000 0.173 0.000 1.051 86 I HN 0.286 nan 8.210 nan 0.000 0.409 87 D N 0.833 121.394 120.400 0.268 0.000 2.123 87 D HA -0.284 4.355 4.640 -0.002 0.000 0.196 87 D C 1.896 178.321 176.300 0.209 0.000 0.992 87 D CA 1.675 55.836 54.000 0.269 0.000 0.833 87 D CB -0.066 40.844 40.800 0.183 0.000 0.954 87 D HN 0.222 nan 8.370 nan 0.000 0.455 88 D N -1.271 119.215 120.400 0.143 0.000 2.091 88 D HA -0.205 4.434 4.640 -0.002 0.000 0.199 88 D C 1.968 178.351 176.300 0.139 0.000 0.980 88 D CA 0.854 54.944 54.000 0.150 0.000 0.831 88 D CB -0.598 40.325 40.800 0.206 0.000 0.987 88 D HN 0.364 nan 8.370 nan 0.000 0.460 89 Y N 0.752 121.075 120.300 0.039 0.000 2.224 89 Y HA -0.153 4.396 4.550 -0.002 0.000 0.289 89 Y C 2.136 177.956 175.900 -0.132 0.000 1.146 89 Y CA 1.800 59.859 58.100 -0.069 0.000 1.182 89 Y CB -0.261 38.109 38.460 -0.149 0.000 0.983 89 Y HN 0.183 nan 8.280 nan 0.000 0.524 90 H N -0.538 118.580 119.070 0.079 0.000 2.547 90 H HA 0.180 4.735 4.556 -0.002 0.000 0.266 90 H C 1.546 176.876 175.328 0.005 0.000 0.988 90 H CA 0.721 56.780 56.048 0.018 0.000 1.147 90 H CB -0.199 29.613 29.762 0.084 0.000 1.365 90 H HN 0.547 nan 8.280 nan 0.000 0.589 91 G N 0.485 109.328 108.800 0.072 0.000 2.198 91 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.257 91 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.257 91 G C 0.577 175.542 174.900 0.108 0.000 1.042 91 G CA 0.415 45.545 45.100 0.050 0.000 0.791 91 G HN 0.844 nan 8.290 nan 0.000 0.502 92 G N -1.648 107.254 108.800 0.170 0.000 2.730 92 G HA2 0.353 4.312 3.960 -0.002 0.000 0.644 92 G HA3 0.353 4.312 3.960 -0.002 0.000 0.644 92 G C -0.677 174.389 174.900 0.276 0.000 1.168 92 G CA 0.047 45.250 45.100 0.172 0.000 1.240 92 G HN 1.715 nan 8.290 nan 0.000 0.551 93 F N 3.679 123.688 119.950 0.099 0.000 2.959 93 F HA 0.493 5.018 4.527 -0.002 0.000 0.379 93 F C 0.515 176.366 175.800 0.086 0.000 1.215 93 F CA -0.941 57.115 58.000 0.094 0.000 1.190 93 F CB 0.810 39.881 39.000 0.118 0.000 1.574 93 F HN 0.327 nan 8.300 nan 0.000 0.575 94 K N 3.260 123.554 120.400 -0.177 0.000 2.286 94 K HA 0.061 4.380 4.320 -0.002 0.000 0.256 94 K C 0.990 177.478 176.600 -0.187 0.000 0.999 94 K CA -0.433 55.778 56.287 -0.128 0.000 0.908 94 K CB 0.770 33.198 32.500 -0.120 0.000 0.981 94 K HN 0.575 nan 8.250 nan 0.000 0.500 95 L N 2.180 123.362 121.223 -0.069 0.000 2.089 95 L HA -0.228 4.110 4.340 -0.002 0.000 0.213 95 L C 2.168 178.958 176.870 -0.134 0.000 1.079 95 L CA 2.258 57.067 54.840 -0.052 0.000 0.758 95 L CB -0.817 41.237 42.059 -0.009 0.000 0.891 95 L HN 0.960 nan 8.230 nan 0.000 0.433 96 T N -4.786 109.672 114.554 -0.159 0.000 3.100 96 T HA 0.063 4.412 4.350 -0.002 0.000 0.253 96 T C 0.652 175.202 174.700 -0.249 0.000 1.118 96 T CA -0.364 61.637 62.100 -0.165 0.000 1.058 96 T CB -0.471 68.329 68.868 -0.113 0.000 0.953 96 T HN 0.127 nan 8.240 nan 0.000 0.515 97 D N 2.248 122.399 120.400 -0.416 0.000 2.399 97 D HA 0.335 4.974 4.640 -0.002 0.000 0.241 97 D C -0.071 175.910 176.300 -0.531 0.000 1.133 97 D CA 0.366 54.017 54.000 -0.582 0.000 0.890 97 D CB 0.776 40.935 40.800 -1.068 0.000 1.201 97 D HN 0.379 nan 8.370 nan 0.000 0.432 98 K N 1.067 121.319 120.400 -0.246 0.000 2.507 98 K HA 0.150 4.469 4.320 -0.002 0.000 0.251 98 K C -0.298 176.402 176.600 0.166 0.000 0.943 98 K CA -0.737 55.537 56.287 -0.021 0.000 0.794 98 K CB 2.367 34.830 32.500 -0.061 0.000 1.188 98 K HN 0.481 nan 8.250 nan 0.000 0.428 99 H N 4.014 123.218 119.070 0.224 0.000 2.928 99 H HA 0.082 4.636 4.556 -0.002 0.000 0.338 99 H C -2.224 173.140 175.328 0.060 0.000 1.047 99 H CA -0.887 55.252 56.048 0.152 0.000 1.435 99 H CB 0.739 30.528 29.762 0.044 0.000 1.428 99 H HN 0.260 nan 8.280 nan 0.000 0.590 100 P HA 0.073 nan 4.420 nan 0.000 0.268 100 P C -2.530 174.671 177.300 -0.164 0.000 1.208 100 P CA -0.961 61.994 63.100 -0.242 0.000 0.777 100 P CB -0.206 31.340 31.700 -0.258 0.000 0.875 101 P HA 0.038 nan 4.420 nan 0.000 0.269 101 P C -0.068 177.197 177.300 -0.059 0.000 1.215 101 P CA -0.030 63.051 63.100 -0.033 0.000 0.780 101 P CB 0.349 32.021 31.700 -0.046 0.000 0.898 102 K N 2.255 122.602 120.400 -0.088 0.000 2.489 102 K HA 0.025 4.344 4.320 -0.002 0.000 0.278 102 K C -0.337 176.175 176.600 -0.147 0.000 1.000 102 K CA 0.416 56.640 56.287 -0.104 0.000 1.012 102 K CB 0.128 32.544 32.500 -0.140 0.000 0.903 102 K HN 0.314 nan 8.250 nan 0.000 0.485 103 Q N 4.258 123.967 119.800 -0.152 0.000 2.444 103 Q HA 0.144 4.483 4.340 -0.002 0.000 0.239 103 Q C -0.900 175.142 176.000 0.070 0.000 0.853 103 Q CA -0.244 55.517 55.803 -0.071 0.000 0.856 103 Q CB 0.333 29.077 28.738 0.010 0.000 1.413 103 Q HN 0.746 nan 8.270 nan 0.000 0.437 104 W N 3.205 124.633 121.300 0.214 0.000 2.374 104 W HA 0.197 4.855 4.660 -0.002 0.000 0.288 104 W C 1.358 178.119 176.519 0.404 0.000 1.218 104 W CA 0.836 58.368 57.345 0.312 0.000 1.245 104 W CB 0.217 29.777 29.460 0.166 0.000 1.126 104 W HN 0.946 nan 8.180 nan 0.000 0.545 105 G N 0.517 109.541 108.800 0.375 0.000 2.698 105 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.225 105 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.225 105 G C -1.202 173.711 174.900 0.023 0.000 1.345 105 G CA -0.355 44.745 45.100 -0.001 0.000 0.871 105 G HN 0.044 nan 8.290 nan 0.000 0.540 106 D N 0.427 120.680 120.400 -0.245 0.000 2.422 106 D HA 0.411 5.050 4.640 -0.002 0.000 0.227 106 D C 1.891 178.290 176.300 0.166 0.000 1.190 106 D CA -0.467 53.517 54.000 -0.026 0.000 0.905 106 D CB -0.109 40.636 40.800 -0.093 0.000 1.034 106 D HN 0.438 nan 8.370 nan 0.000 0.507 107 I N 2.611 123.306 120.570 0.208 0.000 2.567 107 I HA -0.246 3.923 4.170 -0.002 0.000 0.257 107 I C 1.577 177.791 176.117 0.162 0.000 1.184 107 I CA 0.574 62.019 61.300 0.241 0.000 1.451 107 I CB -0.263 37.861 38.000 0.207 0.000 1.089 107 I HN 0.402 nan 8.210 nan 0.000 0.441 108 N N 0.414 119.183 118.700 0.115 0.000 2.289 108 N HA -0.160 4.579 4.740 -0.002 0.000 0.184 108 N C 1.681 177.245 175.510 0.091 0.000 1.016 108 N CA 1.669 54.770 53.050 0.084 0.000 0.872 108 N CB -0.081 38.441 38.487 0.058 0.000 0.973 108 N HN 0.464 nan 8.380 nan 0.000 0.433 109 T N -1.382 113.249 114.554 0.127 0.000 3.160 109 T HA 0.116 4.465 4.350 -0.002 0.000 0.257 109 T C 0.626 175.397 174.700 0.118 0.000 1.147 109 T CA 0.211 62.392 62.100 0.135 0.000 1.064 109 T CB -0.188 68.804 68.868 0.207 0.000 0.949 109 T HN 0.025 nan 8.240 nan 0.000 0.526 110 L N 1.992 123.283 121.223 0.113 0.000 2.375 110 L HA 0.755 5.094 4.340 -0.002 0.000 0.268 110 L C -0.089 176.807 176.870 0.043 0.000 1.058 110 L CA -1.378 53.498 54.840 0.059 0.000 0.803 110 L CB 1.718 43.813 42.059 0.060 0.000 1.212 110 L HN 0.135 nan 8.230 nan 0.000 0.451 111 V N -1.819 118.105 119.914 0.017 0.000 3.114 111 V HA 0.794 4.912 4.120 -0.002 0.000 0.308 111 V C -0.017 176.085 176.094 0.012 0.000 1.168 111 V CA -0.762 61.549 62.300 0.018 0.000 1.015 111 V CB 1.407 33.237 31.823 0.011 0.000 1.050 111 V HN 0.758 nan 8.190 nan 0.000 0.433 112 G N 1.841 110.653 108.800 0.020 0.000 2.442 112 G HA2 0.557 4.516 3.960 -0.002 0.000 0.249 112 G HA3 0.557 4.516 3.960 -0.002 0.000 0.249 112 G C -0.614 174.296 174.900 0.016 0.000 1.263 112 G CA -0.647 44.466 45.100 0.022 0.000 0.846 112 G HN 0.869 nan 8.290 nan 0.000 0.555 113 L N 1.576 122.809 121.223 0.017 0.000 2.309 113 L HA 0.313 4.652 4.340 -0.002 0.000 0.282 113 L C 0.385 177.282 176.870 0.044 0.000 1.036 113 L CA -0.709 54.141 54.840 0.017 0.000 0.806 113 L CB 1.590 43.650 42.059 0.001 0.000 1.220 113 L HN 0.634 nan 8.230 nan 0.000 0.429 114 D N 1.996 122.434 120.400 0.063 0.000 2.697 114 D HA -0.140 4.499 4.640 -0.002 0.000 0.235 114 D C -1.561 174.783 176.300 0.073 0.000 1.167 114 D CA 0.115 54.179 54.000 0.107 0.000 0.656 114 D CB -0.053 40.855 40.800 0.180 0.000 1.025 114 D HN 0.336 nan 8.370 nan 0.000 0.419 115 P HA -0.124 nan 4.420 nan 0.000 0.216 115 P C 1.372 178.689 177.300 0.027 0.000 1.150 115 P CA 2.033 65.155 63.100 0.036 0.000 0.843 115 P CB -0.026 31.692 31.700 0.030 0.000 0.787 116 A N -0.582 122.255 122.820 0.028 0.000 2.070 116 A HA 0.167 4.486 4.320 -0.002 0.000 0.220 116 A C 1.744 179.316 177.584 -0.019 0.000 1.159 116 A CA 1.347 53.387 52.037 0.004 0.000 0.656 116 A CB -1.611 17.390 19.000 0.002 0.000 0.800 116 A HN 0.286 nan 8.150 nan 0.000 0.453 117 G N -0.995 107.803 108.800 -0.003 0.000 2.198 117 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.257 117 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.257 117 G C 0.565 175.399 174.900 -0.110 0.000 1.042 117 G CA 0.757 45.844 45.100 -0.022 0.000 0.791 117 G HN 0.693 nan 8.290 nan 0.000 0.502 118 Q N -1.638 118.027 119.800 -0.225 0.000 2.331 118 Q HA 0.269 4.607 4.340 -0.002 0.000 0.203 118 Q C 1.654 177.162 176.000 -0.820 0.000 0.944 118 Q CA 1.446 56.892 55.803 -0.595 0.000 0.892 118 Q CB 0.022 28.221 28.738 -0.898 0.000 0.983 118 Q HN 0.720 nan 8.270 nan 0.000 0.482 119 F N -0.980 118.966 119.950 -0.006 0.000 2.421 119 F HA 0.310 4.836 4.527 -0.002 0.000 0.270 119 F C 0.476 176.268 175.800 -0.014 0.000 0.894 119 F CA -0.606 57.388 58.000 -0.010 0.000 1.128 119 F CB 0.569 39.563 39.000 -0.009 0.000 1.011 119 F HN -0.192 nan 8.300 nan 0.000 0.788 120 I N 2.414 123.099 120.570 0.192 0.000 2.416 120 I HA 0.100 4.269 4.170 -0.002 0.000 0.288 120 I C 0.681 176.844 176.117 0.077 0.000 1.051 120 I CA 0.081 61.449 61.300 0.113 0.000 1.375 120 I CB 1.341 39.402 38.000 0.102 0.000 1.407 120 I HN 0.230 nan 8.210 nan 0.000 0.516 121 I N 3.845 124.466 120.570 0.084 0.000 2.628 121 I HA -0.023 4.145 4.170 -0.002 0.000 0.255 121 I C 0.704 176.888 176.117 0.111 0.000 1.119 121 I CA 0.648 62.011 61.300 0.105 0.000 1.448 121 I CB 0.120 38.230 38.000 0.183 0.000 1.133 121 I HN 0.728 nan 8.210 nan 0.000 0.438 122 S N -1.149 114.630 115.700 0.132 0.000 2.588 122 S HA 0.571 5.040 4.470 -0.002 0.000 0.269 122 S C -0.635 174.022 174.600 0.095 0.000 1.157 122 S CA -0.754 57.506 58.200 0.099 0.000 0.824 122 S CB 2.316 65.563 63.200 0.079 0.000 1.126 122 S HN -0.050 nan 8.310 nan 0.000 0.464 123 T N 1.556 116.152 114.554 0.071 0.000 2.912 123 T HA 0.847 5.196 4.350 -0.002 0.000 0.299 123 T C -1.031 173.703 174.700 0.056 0.000 1.052 123 T CA -0.933 61.205 62.100 0.064 0.000 0.996 123 T CB 1.484 70.387 68.868 0.058 0.000 1.070 123 T HN 0.942 nan 8.240 nan 0.000 0.465 124 R N -0.041 120.490 120.500 0.052 0.000 2.643 124 R HA 0.814 5.152 4.340 -0.002 0.000 0.269 124 R C -2.176 174.156 176.300 0.053 0.000 1.037 124 R CA -0.957 55.170 56.100 0.045 0.000 0.894 124 R CB 1.174 31.486 30.300 0.019 0.000 1.238 124 R HN 0.366 nan 8.270 nan 0.000 0.459 125 V N 1.901 121.853 119.914 0.063 0.000 2.588 125 V HA 0.601 4.719 4.120 -0.002 0.000 0.304 125 V C -0.377 175.746 176.094 0.049 0.000 1.042 125 V CA -0.807 61.544 62.300 0.085 0.000 0.877 125 V CB 1.716 33.636 31.823 0.161 0.000 0.996 125 V HN 0.770 nan 8.190 nan 0.000 0.425 126 R N 3.324 123.844 120.500 0.033 0.000 2.740 126 R HA 0.874 5.213 4.340 -0.002 0.000 0.282 126 R C -0.786 175.521 176.300 0.012 0.000 0.969 126 R CA -0.222 55.870 56.100 -0.014 0.000 0.918 126 R CB 1.973 32.237 30.300 -0.060 0.000 1.175 126 R HN 0.999 nan 8.270 nan 0.000 0.464 127 C N 0.179 119.467 119.300 -0.020 0.000 3.318 127 C HA 0.986 5.445 4.460 -0.002 0.000 0.329 127 C C -0.190 174.743 174.990 -0.094 0.000 1.449 127 C CA -0.585 58.413 59.018 -0.033 0.000 1.397 127 C CB 1.157 28.891 27.740 -0.009 0.000 1.810 127 C HN 0.912 nan 8.230 nan 0.000 0.449 128 G N 0.477 109.195 108.800 -0.137 0.000 2.619 128 G HA2 0.806 4.765 3.960 -0.002 0.000 0.296 128 G HA3 0.806 4.765 3.960 -0.002 0.000 0.296 128 G C -1.804 172.932 174.900 -0.275 0.000 1.334 128 G CA -0.552 44.451 45.100 -0.161 0.000 0.934 128 G HN 0.815 nan 8.290 nan 0.000 0.476 129 R N 0.041 120.382 120.500 -0.266 0.000 2.604 129 R HA 0.605 4.944 4.340 -0.002 0.000 0.281 129 R C -0.947 175.289 176.300 -0.108 0.000 1.020 129 R CA -0.738 55.155 56.100 -0.345 0.000 0.899 129 R CB 1.919 31.762 30.300 -0.762 0.000 1.205 129 R HN 0.528 nan 8.270 nan 0.000 0.450 130 S N 2.210 117.906 115.700 -0.006 0.000 2.565 130 S HA 0.568 5.037 4.470 -0.002 0.000 0.290 130 S C 0.138 175.065 174.600 0.545 0.000 1.150 130 S CA -0.755 57.541 58.200 0.159 0.000 1.058 130 S CB 1.216 64.365 63.200 -0.085 0.000 1.032 130 S HN 0.290 nan 8.310 nan 0.000 0.510 131 L N 2.775 124.458 121.223 0.768 0.000 2.276 131 L HA 0.313 4.652 4.340 -0.002 0.000 0.286 131 L C 0.656 177.853 176.870 0.546 0.000 1.061 131 L CA -0.794 54.367 54.840 0.535 0.000 0.807 131 L CB 0.562 42.784 42.059 0.271 0.000 1.177 131 L HN 0.510 nan 8.230 nan 0.000 0.429 132 Q N 2.093 122.139 119.800 0.409 0.000 2.304 132 Q HA 0.013 4.351 4.340 -0.002 0.000 0.315 132 Q C 1.097 177.237 176.000 0.233 0.000 1.075 132 Q CA 1.383 57.366 55.803 0.299 0.000 0.988 132 Q CB 0.806 29.662 28.738 0.197 0.000 1.146 132 Q HN 0.962 nan 8.270 nan 0.000 0.383 133 G N 2.875 111.762 108.800 0.145 0.000 2.194 133 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.236 133 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.236 133 G C -0.515 174.267 174.900 -0.196 0.000 0.987 133 G CA -0.075 44.989 45.100 -0.060 0.000 0.635 133 G HN 0.532 nan 8.290 nan 0.000 0.520 134 Y N 1.169 121.542 120.300 0.121 0.000 2.409 134 Y HA 0.586 5.134 4.550 -0.002 0.000 0.339 134 Y C -1.863 174.163 175.900 0.211 0.000 1.033 134 Y CA -2.351 55.809 58.100 0.100 0.000 1.094 134 Y CB 1.767 40.199 38.460 -0.047 0.000 1.210 134 Y HN -0.032 nan 8.280 nan 0.000 0.456 135 P HA 0.089 nan 4.420 nan 0.000 0.273 135 P C -0.574 177.044 177.300 0.530 0.000 1.250 135 P CA 0.054 63.273 63.100 0.198 0.000 0.793 135 P CB 0.772 32.547 31.700 0.125 0.000 1.011 136 F N -0.275 119.834 119.950 0.265 0.000 2.364 136 F HA 0.176 4.702 4.527 -0.002 0.000 0.316 136 F C 2.146 178.035 175.800 0.149 0.000 1.133 136 F CA -1.013 57.115 58.000 0.214 0.000 1.051 136 F CB 0.124 39.261 39.000 0.230 0.000 1.342 136 F HN 0.249 nan 8.300 nan 0.000 0.507 137 N N 1.212 120.039 118.700 0.212 0.000 2.069 137 N HA -0.181 4.558 4.740 -0.002 0.000 0.196 137 N C -0.998 174.596 175.510 0.140 0.000 1.024 137 N CA 1.798 54.873 53.050 0.042 0.000 0.869 137 N CB -1.568 36.638 38.487 -0.468 0.000 1.035 137 N HN 0.293 nan 8.380 nan 0.000 0.434 138 P HA 0.059 nan 4.420 nan 0.000 0.226 138 P C 0.609 178.026 177.300 0.195 0.000 1.153 138 P CA 0.845 64.070 63.100 0.209 0.000 0.777 138 P CB 0.168 32.038 31.700 0.284 0.000 0.794 139 C N -2.616 116.801 119.300 0.195 0.000 3.491 139 C HA 0.302 4.761 4.460 -0.002 0.000 0.298 139 C C 0.753 175.821 174.990 0.130 0.000 1.424 139 C CA -0.486 58.628 59.018 0.161 0.000 1.772 139 C CB -0.984 26.837 27.740 0.134 0.000 2.447 139 C HN 0.093 nan 8.230 nan 0.000 0.670 140 L N 2.544 123.820 121.223 0.088 0.000 2.410 140 L HA 0.266 4.605 4.340 -0.002 0.000 0.273 140 L C 1.129 178.015 176.870 0.028 0.000 1.152 140 L CA 0.538 55.316 54.840 -0.103 0.000 0.855 140 L CB 0.857 42.535 42.059 -0.634 0.000 1.129 140 L HN 0.360 nan 8.230 nan 0.000 0.463 141 T N -0.199 114.333 114.554 -0.036 0.000 2.847 141 T HA 0.419 4.768 4.350 -0.002 0.000 0.279 141 T C 1.171 175.758 174.700 -0.190 0.000 0.984 141 T CA -0.211 61.830 62.100 -0.098 0.000 0.988 141 T CB 1.529 70.341 68.868 -0.094 0.000 1.040 141 T HN 0.606 nan 8.240 nan 0.000 0.528 142 A N 0.384 122.869 122.820 -0.558 0.000 1.883 142 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 142 A C 2.258 179.803 177.584 -0.066 0.000 1.186 142 A CA 2.045 53.891 52.037 -0.318 0.000 0.624 142 A CB -1.333 17.391 19.000 -0.460 0.000 0.822 142 A HN 0.998 nan 8.150 nan 0.000 0.444 143 E N 0.159 120.303 120.200 -0.093 0.000 2.118 143 E HA -0.233 4.116 4.350 -0.002 0.000 0.195 143 E C 2.088 178.694 176.600 0.009 0.000 0.992 143 E CA 2.014 58.396 56.400 -0.030 0.000 0.804 143 E CB -0.367 29.312 29.700 -0.034 0.000 0.741 143 E HN 0.734 nan 8.360 nan 0.000 0.458 144 Q N -1.269 118.527 119.800 -0.006 0.000 2.079 144 Q HA -0.145 4.194 4.340 -0.002 0.000 0.200 144 Q C 2.050 178.052 176.000 0.004 0.000 0.974 144 Q CA 1.487 57.306 55.803 0.027 0.000 0.840 144 Q CB -0.255 28.478 28.738 -0.007 0.000 0.898 144 Q HN 0.467 nan 8.270 nan 0.000 0.430 145 Y N 1.079 121.382 120.300 0.005 0.000 2.097 145 Y HA -0.289 4.260 4.550 -0.002 0.000 0.282 145 Y C 2.603 178.478 175.900 -0.040 0.000 1.152 145 Y CA 1.451 59.538 58.100 -0.021 0.000 1.136 145 Y CB 0.015 38.475 38.460 0.001 0.000 0.975 145 Y HN 0.026 nan 8.280 nan 0.000 0.498 146 K N 0.387 120.870 120.400 0.139 0.000 2.032 146 K HA -0.266 4.053 4.320 -0.002 0.000 0.209 146 K C 2.201 178.821 176.600 0.033 0.000 1.048 146 K CA 1.804 58.127 56.287 0.062 0.000 0.927 146 K CB -0.212 32.309 32.500 0.036 0.000 0.712 146 K HN 0.221 nan 8.250 nan 0.000 0.441 147 E N 0.846 121.069 120.200 0.039 0.000 2.072 147 E HA -0.217 4.131 4.350 -0.002 0.000 0.191 147 E C 1.962 178.572 176.600 0.016 0.000 0.985 147 E CA 1.149 57.573 56.400 0.040 0.000 0.801 147 E CB -0.094 29.652 29.700 0.076 0.000 0.750 147 E HN 0.407 nan 8.360 nan 0.000 0.452 148 M N 0.733 120.311 119.600 -0.037 0.000 2.086 148 M HA -0.191 4.288 4.480 -0.002 0.000 0.261 148 M C 2.315 178.530 176.300 -0.142 0.000 1.067 148 M CA 1.878 57.045 55.300 -0.221 0.000 1.116 148 M CB -0.269 32.015 32.600 -0.527 0.000 1.348 148 M HN 0.062 nan 8.290 nan 0.000 0.407 149 E N 0.240 120.400 120.200 -0.067 0.000 2.118 149 E HA -0.269 4.080 4.350 -0.002 0.000 0.195 149 E C 1.551 178.068 176.600 -0.139 0.000 0.992 149 E CA 1.829 58.195 56.400 -0.057 0.000 0.804 149 E CB -0.138 29.579 29.700 0.029 0.000 0.741 149 E HN 0.650 nan 8.360 nan 0.000 0.458 150 E N 0.299 120.444 120.200 -0.093 0.000 2.085 150 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 150 E C 2.153 178.680 176.600 -0.121 0.000 0.994 150 E CA 1.406 57.744 56.400 -0.103 0.000 0.801 150 E CB 0.039 29.709 29.700 -0.051 0.000 0.743 150 E HN 0.224 nan 8.360 nan 0.000 0.453 151 K N 0.226 120.570 120.400 -0.094 0.000 2.062 151 K HA -0.058 4.261 4.320 -0.002 0.000 0.205 151 K C 2.157 178.685 176.600 -0.120 0.000 1.051 151 K CA 0.812 57.049 56.287 -0.083 0.000 0.941 151 K CB 0.067 32.547 32.500 -0.034 0.000 0.719 151 K HN -0.045 nan 8.250 nan 0.000 0.440 152 V N 0.786 120.613 119.914 -0.146 0.000 2.307 152 V HA -0.241 3.878 4.120 -0.002 0.000 0.245 152 V C 2.381 178.314 176.094 -0.269 0.000 1.045 152 V CA 1.980 64.189 62.300 -0.152 0.000 1.024 152 V CB -0.316 31.450 31.823 -0.094 0.000 0.651 152 V HN 0.356 nan 8.190 nan 0.000 0.449 153 S N -0.499 114.933 115.700 -0.447 0.000 2.356 153 S HA -0.244 4.224 4.470 -0.002 0.000 0.223 153 S C 2.355 176.741 174.600 -0.357 0.000 1.032 153 S CA 2.204 59.980 58.200 -0.706 0.000 1.005 153 S CB -0.437 62.227 63.200 -0.893 0.000 0.867 153 S HN 0.595 nan 8.310 nan 0.000 0.449 154 S N -0.097 115.461 115.700 -0.238 0.000 2.370 154 S HA -0.123 4.346 4.470 -0.002 0.000 0.226 154 S C 1.955 176.473 174.600 -0.136 0.000 1.033 154 S CA 2.214 60.325 58.200 -0.148 0.000 1.011 154 S CB -1.122 62.014 63.200 -0.107 0.000 0.852 154 S HN 0.721 nan 8.310 nan 0.000 0.457 155 T N 2.704 117.170 114.554 -0.147 0.000 2.708 155 T HA 0.043 4.392 4.350 -0.002 0.000 0.266 155 T C 1.748 176.339 174.700 -0.181 0.000 1.037 155 T CA 1.552 63.573 62.100 -0.131 0.000 1.146 155 T CB -0.378 68.427 68.868 -0.106 0.000 0.865 155 T HN 0.345 nan 8.240 nan 0.000 0.435 156 L N 0.721 121.775 121.223 -0.282 0.000 2.156 156 L HA -0.014 4.325 4.340 -0.002 0.000 0.208 156 L C 2.699 179.313 176.870 -0.427 0.000 1.095 156 L CA 0.838 55.348 54.840 -0.551 0.000 0.770 156 L CB -0.494 41.039 42.059 -0.877 0.000 0.914 156 L HN 0.202 nan 8.230 nan 0.000 0.439 157 S N -0.424 115.174 115.700 -0.170 0.000 2.481 157 S HA -0.085 4.384 4.470 -0.002 0.000 0.231 157 S C 1.888 176.498 174.600 0.017 0.000 0.996 157 S CA 1.181 59.399 58.200 0.030 0.000 0.942 157 S CB -0.088 63.123 63.200 0.018 0.000 0.768 157 S HN 0.574 nan 8.310 nan 0.000 0.520 158 S N 0.401 116.077 115.700 -0.041 0.000 2.577 158 S HA 0.327 4.796 4.470 -0.002 0.000 0.219 158 S C 0.417 175.004 174.600 -0.022 0.000 0.962 158 S CA -0.330 57.855 58.200 -0.025 0.000 0.921 158 S CB -0.342 62.834 63.200 -0.040 0.000 0.789 158 S HN 0.275 nan 8.310 nan 0.000 0.497 159 M N 2.111 121.697 119.600 -0.023 0.000 2.238 159 M HA 0.326 4.805 4.480 -0.002 0.000 0.347 159 M C 0.213 176.534 176.300 0.035 0.000 1.173 159 M CA 0.503 55.796 55.300 -0.012 0.000 1.147 159 M CB 0.659 33.239 32.600 -0.034 0.000 1.547 159 M HN 0.305 nan 8.290 nan 0.000 0.455 160 E N 1.029 121.234 120.200 0.009 0.000 2.299 160 E HA 0.338 4.687 4.350 -0.002 0.000 0.260 160 E C -0.553 176.053 176.600 0.011 0.000 0.944 160 E CA -0.857 55.553 56.400 0.016 0.000 0.815 160 E CB 1.281 30.982 29.700 0.001 0.000 1.252 160 E HN 0.670 nan 8.360 nan 0.000 0.418 161 D N 0.721 121.131 120.400 0.016 0.000 3.685 161 D HA -0.325 4.313 4.640 -0.002 0.000 0.152 161 D C 1.081 177.392 176.300 0.018 0.000 0.966 161 D CA 1.471 55.477 54.000 0.011 0.000 1.085 161 D CB -0.552 40.245 40.800 -0.006 0.000 0.521 161 D HN 0.729 nan 8.370 nan 0.000 0.543 162 E N 0.620 120.820 120.200 0.001 0.000 2.160 162 E HA -0.136 4.213 4.350 -0.002 0.000 0.195 162 E C 2.135 178.746 176.600 0.018 0.000 0.991 162 E CA 0.953 57.357 56.400 0.007 0.000 0.810 162 E CB -0.188 29.502 29.700 -0.017 0.000 0.742 162 E HN 0.354 nan 8.360 nan 0.000 0.466 163 L N 0.632 121.851 121.223 -0.008 0.000 2.592 163 L HA 0.078 4.417 4.340 -0.002 0.000 0.227 163 L C 0.775 177.762 176.870 0.195 0.000 1.127 163 L CA -0.262 54.586 54.840 0.014 0.000 0.884 163 L CB 0.082 42.047 42.059 -0.158 0.000 1.065 163 L HN -0.103 nan 8.230 nan 0.000 0.457 164 K N 1.610 122.094 120.400 0.141 0.000 2.484 164 K HA 0.372 4.691 4.320 -0.002 0.000 0.280 164 K C 0.087 176.791 176.600 0.174 0.000 1.013 164 K CA 0.662 57.052 56.287 0.172 0.000 1.029 164 K CB 0.482 33.037 32.500 0.092 0.000 0.902 164 K HN 0.121 nan 8.250 nan 0.000 0.481 165 G N 1.297 110.218 108.800 0.200 0.000 2.490 165 G HA2 0.385 4.344 3.960 -0.002 0.000 0.308 165 G HA3 0.385 4.344 3.960 -0.002 0.000 0.308 165 G C -1.416 173.371 174.900 -0.189 0.000 1.286 165 G CA -0.734 44.268 45.100 -0.163 0.000 0.825 165 G HN 0.513 nan 8.290 nan 0.000 0.479 166 T N 0.160 114.381 114.554 -0.555 0.000 2.829 166 T HA 0.516 4.864 4.350 -0.002 0.000 0.280 166 T C -1.422 173.028 174.700 -0.417 0.000 0.999 166 T CA -0.122 61.728 62.100 -0.416 0.000 0.983 166 T CB 1.555 70.081 68.868 -0.569 0.000 0.968 166 T HN 0.466 nan 8.240 nan 0.000 0.446 167 Y N 2.834 123.027 120.300 -0.177 0.000 2.313 167 Y HA 0.487 5.036 4.550 -0.001 0.000 0.332 167 Y C -1.359 174.358 175.900 -0.305 0.000 1.071 167 Y CA -0.916 57.188 58.100 0.006 0.000 1.169 167 Y CB 0.571 39.125 38.460 0.155 0.000 1.192 167 Y HN 0.592 nan 8.280 nan 0.000 0.487 168 Y N 7.089 127.060 120.300 -0.548 0.000 2.376 168 Y HA 0.407 4.956 4.550 -0.002 0.000 0.326 168 Y C -2.430 173.124 175.900 -0.578 0.000 0.970 168 Y CA -3.145 54.725 58.100 -0.383 0.000 1.248 168 Y CB 0.876 39.202 38.460 -0.222 0.000 1.117 168 Y HN 0.559 nan 8.280 nan 0.000 0.476 169 P HA 0.069 nan 4.420 nan 0.000 0.271 169 P C 0.448 177.667 177.300 -0.135 0.000 1.216 169 P CA -0.294 62.744 63.100 -0.105 0.000 0.776 169 P CB 1.190 32.946 31.700 0.093 0.000 0.881 170 L N 1.366 122.461 121.223 -0.214 0.000 2.201 170 L HA -0.032 4.307 4.340 -0.002 0.000 0.212 170 L C 0.908 177.680 176.870 -0.164 0.000 1.105 170 L CA 1.733 56.422 54.840 -0.252 0.000 0.775 170 L CB -1.156 40.649 42.059 -0.424 0.000 0.913 170 L HN 0.335 nan 8.230 nan 0.000 0.440 171 T N 0.484 114.959 114.554 -0.131 0.000 2.754 171 T HA 0.385 4.734 4.350 -0.002 0.000 0.282 171 T C 1.119 175.795 174.700 -0.040 0.000 0.923 171 T CA 0.631 62.683 62.100 -0.081 0.000 1.164 171 T CB -0.029 68.803 68.868 -0.059 0.000 0.873 171 T HN 0.540 nan 8.240 nan 0.000 0.537 172 G N 3.987 112.767 108.800 -0.033 0.000 2.141 172 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.242 172 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.242 172 G C 0.175 175.067 174.900 -0.014 0.000 0.982 172 G CA 0.001 45.092 45.100 -0.015 0.000 0.662 172 G HN 0.731 nan 8.290 nan 0.000 0.527 173 M N 2.631 122.214 119.600 -0.029 0.000 2.269 173 M HA 0.434 4.913 4.480 -0.002 0.000 0.350 173 M C 1.294 177.581 176.300 -0.021 0.000 1.429 173 M CA 0.453 55.738 55.300 -0.025 0.000 1.063 173 M CB 0.404 32.967 32.600 -0.061 0.000 1.841 173 M HN 0.748 nan 8.290 nan 0.000 0.455 174 S N 5.178 120.874 115.700 -0.007 0.000 2.589 174 S HA 0.185 4.653 4.470 -0.002 0.000 0.265 174 S C 0.836 175.422 174.600 -0.023 0.000 1.342 174 S CA -0.609 57.586 58.200 -0.009 0.000 1.005 174 S CB 0.933 64.135 63.200 0.003 0.000 0.909 174 S HN 0.777 nan 8.310 nan 0.000 0.555 175 K N 1.185 121.572 120.400 -0.022 0.000 2.148 175 K HA 0.015 4.334 4.320 -0.002 0.000 0.204 175 K C 2.358 178.937 176.600 -0.036 0.000 1.050 175 K CA 1.451 57.720 56.287 -0.030 0.000 0.942 175 K CB -1.408 31.078 32.500 -0.024 0.000 0.724 175 K HN 0.755 nan 8.250 nan 0.000 0.446 176 A N 1.035 123.839 122.820 -0.027 0.000 1.873 176 A HA -0.128 4.191 4.320 -0.002 0.000 0.215 176 A C 2.361 179.920 177.584 -0.042 0.000 1.186 176 A CA 2.141 54.160 52.037 -0.029 0.000 0.616 176 A CB -1.006 17.985 19.000 -0.015 0.000 0.823 176 A HN 0.297 nan 8.150 nan 0.000 0.442 177 T N 0.197 114.731 114.554 -0.034 0.000 2.708 177 T HA -0.191 4.157 4.350 -0.002 0.000 0.266 177 T C 2.069 176.703 174.700 -0.110 0.000 1.037 177 T CA 1.756 63.821 62.100 -0.057 0.000 1.146 177 T CB -0.316 68.546 68.868 -0.010 0.000 0.865 177 T HN 0.605 nan 8.240 nan 0.000 0.435 178 Q N 0.396 120.141 119.800 -0.092 0.000 2.096 178 Q HA -0.210 4.129 4.340 -0.002 0.000 0.204 178 Q C 2.500 178.436 176.000 -0.107 0.000 0.982 178 Q CA 1.534 57.273 55.803 -0.106 0.000 0.850 178 Q CB -0.211 28.476 28.738 -0.084 0.000 0.901 178 Q HN 0.373 nan 8.270 nan 0.000 0.422 179 Q N 0.666 120.411 119.800 -0.092 0.000 2.167 179 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 179 Q C 1.847 177.771 176.000 -0.126 0.000 0.970 179 Q CA 1.539 57.284 55.803 -0.096 0.000 0.855 179 Q CB -0.034 28.660 28.738 -0.074 0.000 0.911 179 Q HN 0.210 nan 8.270 nan 0.000 0.438 180 Q N -0.303 119.422 119.800 -0.125 0.000 2.119 180 Q HA -0.029 4.310 4.340 -0.002 0.000 0.201 180 Q C 1.758 177.634 176.000 -0.206 0.000 0.972 180 Q CA 1.479 57.194 55.803 -0.147 0.000 0.847 180 Q CB -0.226 28.446 28.738 -0.109 0.000 0.903 180 Q HN 0.541 nan 8.270 nan 0.000 0.433 181 L N -0.450 120.656 121.223 -0.194 0.000 2.109 181 L HA -0.077 4.262 4.340 -0.002 0.000 0.207 181 L C 2.276 179.029 176.870 -0.194 0.000 1.086 181 L CA 0.700 55.436 54.840 -0.173 0.000 0.760 181 L CB -0.362 41.624 42.059 -0.122 0.000 0.910 181 L HN 0.254 nan 8.230 nan 0.000 0.437 182 I N -0.047 120.415 120.570 -0.179 0.000 2.179 182 I HA -0.307 3.862 4.170 -0.002 0.000 0.242 182 I C 2.065 177.942 176.117 -0.401 0.000 1.088 182 I CA 1.251 62.435 61.300 -0.193 0.000 1.357 182 I CB -0.427 37.497 38.000 -0.128 0.000 1.051 182 I HN 0.265 nan 8.210 nan 0.000 0.409 183 D N 0.802 120.980 120.400 -0.371 0.000 2.190 183 D HA -0.192 4.447 4.640 -0.002 0.000 0.200 183 D C 1.544 177.430 176.300 -0.690 0.000 0.992 183 D CA 1.302 55.032 54.000 -0.451 0.000 0.854 183 D CB -0.309 40.324 40.800 -0.278 0.000 0.936 183 D HN 0.366 nan 8.370 nan 0.000 0.462 184 D N -0.685 119.304 120.400 -0.685 0.000 2.354 184 D HA -0.038 4.601 4.640 -0.002 0.000 0.209 184 D C 0.207 176.059 176.300 -0.746 0.000 1.015 184 D CA 0.213 53.681 54.000 -0.886 0.000 0.867 184 D CB 0.156 40.141 40.800 -1.359 0.000 0.933 184 D HN 0.350 nan 8.370 nan 0.000 0.520 185 H N -1.276 117.634 119.070 -0.268 0.000 2.903 185 H HA -0.179 4.376 4.556 -0.002 0.000 0.285 185 H C 0.583 176.075 175.328 0.273 0.000 1.231 185 H CA 0.456 56.498 56.048 -0.010 0.000 1.135 185 H CB -2.220 27.539 29.762 -0.004 0.000 1.328 185 H HN 0.388 nan 8.280 nan 0.000 0.388 186 F N -0.230 119.823 119.950 0.173 0.000 2.749 186 F HA 0.109 4.635 4.527 -0.002 0.000 0.300 186 F C 1.444 177.484 175.800 0.401 0.000 1.103 186 F CA -0.529 57.655 58.000 0.307 0.000 1.342 186 F CB 0.582 39.653 39.000 0.119 0.000 1.098 186 F HN -0.025 nan 8.300 nan 0.000 0.586 187 L N 1.209 122.633 121.223 0.336 0.000 2.375 187 L HA 0.365 4.704 4.340 -0.002 0.000 0.271 187 L C -0.387 176.450 176.870 -0.055 0.000 1.107 187 L CA -0.584 54.273 54.840 0.029 0.000 0.806 187 L CB 0.580 42.597 42.059 -0.070 0.000 1.146 187 L HN 0.035 nan 8.230 nan 0.000 0.447 188 F N 2.354 122.025 119.950 -0.466 0.000 2.631 188 F HA 0.856 5.382 4.527 -0.002 0.000 0.328 188 F C -0.639 175.062 175.800 -0.166 0.000 1.067 188 F CA -0.925 56.775 58.000 -0.499 0.000 0.969 188 F CB 1.187 39.498 39.000 -1.149 0.000 1.332 188 F HN 0.588 nan 8.300 nan 0.000 0.490 189 K N -0.549 119.932 120.400 0.136 0.000 2.175 189 K HA 0.433 4.752 4.320 -0.002 0.000 0.257 189 K C -1.268 175.253 176.600 -0.131 0.000 1.026 189 K CA -1.004 55.337 56.287 0.091 0.000 0.866 189 K CB 1.105 33.569 32.500 -0.060 0.000 1.474 189 K HN 0.751 nan 8.250 nan 0.000 0.442 190 E N 0.214 119.948 120.200 -0.777 0.000 2.442 190 E HA 0.086 4.435 4.350 -0.002 0.000 0.262 190 E C 0.183 176.478 176.600 -0.509 0.000 1.004 190 E CA 0.208 55.869 56.400 -1.232 0.000 0.928 190 E CB 0.575 29.571 29.700 -1.174 0.000 0.937 190 E HN 0.583 nan 8.360 nan 0.000 0.446 191 G N 2.673 111.240 108.800 -0.388 0.000 2.653 191 G HA2 0.018 3.977 3.960 -0.002 0.000 0.265 191 G HA3 0.018 3.977 3.960 -0.002 0.000 0.265 191 G C -0.148 174.694 174.900 -0.096 0.000 1.237 191 G CA -0.418 44.600 45.100 -0.136 0.000 0.946 191 G HN 0.680 nan 8.290 nan 0.000 0.522 192 D N -1.891 118.515 120.400 0.010 0.000 2.398 192 D HA 0.013 4.651 4.640 -0.002 0.000 0.264 192 D C 1.838 178.137 176.300 -0.002 0.000 1.263 192 D CA -0.452 53.566 54.000 0.030 0.000 1.037 192 D CB 0.211 41.098 40.800 0.144 0.000 1.101 192 D HN 0.525 nan 8.370 nan 0.000 0.551 193 R N -0.947 119.505 120.500 -0.080 0.000 2.120 193 R HA -0.112 4.227 4.340 -0.002 0.000 0.234 193 R C 2.051 178.238 176.300 -0.188 0.000 1.123 193 R CA 1.156 57.135 56.100 -0.201 0.000 0.975 193 R CB -0.913 29.180 30.300 -0.345 0.000 0.866 193 R HN 0.328 nan 8.270 nan 0.000 0.446 194 F N 1.478 121.453 119.950 0.041 0.000 2.234 194 F HA 0.032 4.558 4.527 -0.002 0.000 0.299 194 F C 2.226 178.069 175.800 0.071 0.000 1.087 194 F CA 0.904 58.964 58.000 0.099 0.000 1.340 194 F CB -0.179 38.913 39.000 0.154 0.000 1.031 194 F HN -0.109 nan 8.300 nan 0.000 0.500 195 L N -0.820 120.515 121.223 0.186 0.000 2.102 195 L HA -0.119 4.219 4.340 -0.002 0.000 0.202 195 L C 2.591 179.457 176.870 -0.007 0.000 1.076 195 L CA 0.682 55.550 54.840 0.046 0.000 0.761 195 L CB -0.714 41.368 42.059 0.038 0.000 0.921 195 L HN 0.074 nan 8.230 nan 0.000 0.444 196 Q N 0.096 119.879 119.800 -0.029 0.000 2.045 196 Q HA -0.224 4.115 4.340 -0.002 0.000 0.206 196 Q C 2.246 178.228 176.000 -0.030 0.000 0.991 196 Q CA 2.441 58.210 55.803 -0.058 0.000 0.851 196 Q CB -0.829 27.856 28.738 -0.088 0.000 0.911 196 Q HN 0.615 nan 8.270 nan 0.000 0.418 197 T N -1.903 112.641 114.554 -0.017 0.000 3.072 197 T HA 0.182 4.531 4.350 -0.002 0.000 0.266 197 T C 1.651 176.381 174.700 0.050 0.000 1.127 197 T CA 0.822 62.924 62.100 0.003 0.000 1.107 197 T CB -0.038 68.822 68.868 -0.014 0.000 0.910 197 T HN 0.245 nan 8.240 nan 0.000 0.513 198 A N 1.460 124.317 122.820 0.062 0.000 2.238 198 A HA 0.252 4.571 4.320 -0.002 0.000 0.208 198 A C 1.072 178.709 177.584 0.088 0.000 1.177 198 A CA 0.037 52.129 52.037 0.090 0.000 0.804 198 A CB -0.606 18.369 19.000 -0.043 0.000 0.823 198 A HN 0.476 nan 8.150 nan 0.000 0.482 199 N N -2.425 116.302 118.700 0.045 0.000 2.747 199 N HA -0.217 4.522 4.740 -0.002 0.000 0.249 199 N C 0.668 176.205 175.510 0.045 0.000 1.107 199 N CA 0.991 54.065 53.050 0.040 0.000 0.707 199 N CB -1.485 37.043 38.487 0.069 0.000 1.054 199 N HN 0.664 nan 8.380 nan 0.000 0.555 200 A N -1.570 121.246 122.820 -0.006 0.000 2.218 200 A HA 0.226 4.545 4.320 -0.002 0.000 0.209 200 A C 1.436 179.042 177.584 0.037 0.000 1.168 200 A CA 0.821 52.806 52.037 -0.086 0.000 0.804 200 A CB 0.244 19.067 19.000 -0.295 0.000 0.834 200 A HN 0.484 nan 8.150 nan 0.000 0.482 201 C N 0.826 120.155 119.300 0.049 0.000 2.849 201 C HA 0.335 4.794 4.460 -0.002 0.000 0.271 201 C C 0.742 175.802 174.990 0.117 0.000 1.519 201 C CA -1.044 58.047 59.018 0.121 0.000 1.783 201 C CB -1.308 26.360 27.740 -0.121 0.000 2.869 201 C HN 0.417 nan 8.230 nan 0.000 0.527 202 R N 0.098 120.619 120.500 0.036 0.000 2.582 202 R HA 0.254 4.593 4.340 -0.002 0.000 0.271 202 R C 0.188 176.412 176.300 -0.126 0.000 1.078 202 R CA -0.161 55.806 56.100 -0.221 0.000 1.127 202 R CB 0.110 30.104 30.300 -0.510 0.000 1.038 202 R HN 0.576 nan 8.270 nan 0.000 0.500 203 Y N -2.342 118.025 120.300 0.111 0.000 4.079 203 Y HA -0.267 4.282 4.550 -0.002 0.000 0.223 203 Y C 0.140 176.038 175.900 -0.003 0.000 1.155 203 Y CA 0.190 58.324 58.100 0.057 0.000 1.805 203 Y CB -1.580 36.922 38.460 0.071 0.000 1.571 203 Y HN 0.613 nan 8.280 nan 0.000 0.654 204 W N 4.574 125.838 121.300 -0.059 0.000 2.223 204 W HA 0.141 4.801 4.660 -0.001 0.000 0.334 204 W C -1.797 174.690 176.519 -0.054 0.000 1.334 204 W CA -0.739 56.551 57.345 -0.091 0.000 1.246 204 W CB 1.155 30.561 29.460 -0.090 0.000 1.184 204 W HN 0.018 nan 8.180 nan 0.000 0.563 205 P HA 0.080 nan 4.420 nan 0.000 0.285 205 P C -0.246 176.712 177.300 -0.569 0.000 1.758 205 P CA -0.147 62.414 63.100 -0.897 0.000 1.278 205 P CB 0.145 31.369 31.700 -0.793 0.000 1.620 206 T N 0.724 115.081 114.554 -0.328 0.000 2.871 206 T HA 0.327 4.676 4.350 -0.002 0.000 0.296 206 T C 1.490 176.030 174.700 -0.266 0.000 0.998 206 T CA 1.471 63.451 62.100 -0.201 0.000 1.162 206 T CB -0.019 68.814 68.868 -0.059 0.000 0.947 206 T HN 0.430 nan 8.240 nan 0.000 0.536 207 G N 2.968 111.704 108.800 -0.107 0.000 2.176 207 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.253 207 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.253 207 G C 0.155 175.039 174.900 -0.026 0.000 0.979 207 G CA -0.328 44.780 45.100 0.014 0.000 0.641 207 G HN 0.650 nan 8.290 nan 0.000 0.530 208 R N 0.503 120.875 120.500 -0.212 0.000 2.312 208 R HA 0.688 5.027 4.340 -0.002 0.000 0.311 208 R C 0.672 176.919 176.300 -0.089 0.000 1.004 208 R CA 0.760 56.749 56.100 -0.185 0.000 0.902 208 R CB 1.613 31.543 30.300 -0.616 0.000 1.073 208 R HN 0.790 nan 8.270 nan 0.000 0.457 209 G N 1.283 110.126 108.800 0.073 0.000 2.623 209 G HA2 0.604 4.563 3.960 -0.002 0.000 0.290 209 G HA3 0.604 4.563 3.960 -0.002 0.000 0.290 209 G C -1.454 173.447 174.900 0.002 0.000 1.437 209 G CA -0.619 44.414 45.100 -0.111 0.000 0.798 209 G HN 0.400 nan 8.290 nan 0.000 0.488 210 I N 0.306 120.756 120.570 -0.199 0.000 2.533 210 I HA 0.486 4.655 4.170 -0.002 0.000 0.290 210 I C -1.442 174.771 176.117 0.160 0.000 1.056 210 I CA -0.680 60.700 61.300 0.133 0.000 1.057 210 I CB 2.378 40.453 38.000 0.126 0.000 1.240 210 I HN 0.459 nan 8.210 nan 0.000 0.423 211 F N 6.600 126.642 119.950 0.155 0.000 2.520 211 F HA 0.621 5.147 4.527 -0.002 0.000 0.322 211 F C -0.615 175.240 175.800 0.091 0.000 1.103 211 F CA -0.214 57.879 58.000 0.155 0.000 0.926 211 F CB 1.100 40.251 39.000 0.251 0.000 1.154 211 F HN 0.579 nan 8.300 nan 0.000 0.453 212 H N 2.404 121.110 119.070 -0.608 0.000 2.930 212 H HA 0.455 5.010 4.556 -0.002 0.000 0.371 212 H C -1.283 173.691 175.328 -0.589 0.000 1.169 212 H CA -1.332 54.417 56.048 -0.497 0.000 1.157 212 H CB 0.737 30.262 29.762 -0.396 0.000 1.789 212 H HN 0.566 nan 8.280 nan 0.000 0.547 213 N N 1.320 120.023 118.700 0.005 0.000 2.467 213 N HA -0.012 4.727 4.740 -0.002 0.000 0.262 213 N C -0.106 175.516 175.510 0.186 0.000 1.234 213 N CA -0.166 52.931 53.050 0.078 0.000 0.952 213 N CB 0.490 39.132 38.487 0.258 0.000 1.158 213 N HN 0.743 nan 8.380 nan 0.000 0.463 214 D N 0.533 121.003 120.400 0.118 0.000 2.190 214 D HA -0.150 4.488 4.640 -0.002 0.000 0.200 214 D C 1.480 177.881 176.300 0.167 0.000 0.992 214 D CA 2.003 56.091 54.000 0.146 0.000 0.854 214 D CB -0.469 40.384 40.800 0.090 0.000 0.936 214 D HN 0.766 nan 8.370 nan 0.000 0.462 215 A N 0.147 123.055 122.820 0.148 0.000 2.167 215 A HA -0.068 4.250 4.320 -0.002 0.000 0.214 215 A C 0.839 178.508 177.584 0.142 0.000 1.151 215 A CA 0.509 52.620 52.037 0.124 0.000 0.735 215 A CB -0.286 18.776 19.000 0.104 0.000 0.802 215 A HN 0.231 nan 8.150 nan 0.000 0.467 216 K N -1.084 119.431 120.400 0.193 0.000 3.071 216 K HA -0.157 4.162 4.320 -0.002 0.000 0.265 216 K C 0.450 177.159 176.600 0.182 0.000 1.060 216 K CA 1.008 57.416 56.287 0.200 0.000 0.767 216 K CB -2.446 30.163 32.500 0.183 0.000 1.241 216 K HN 0.775 nan 8.250 nan 0.000 0.486 217 T N -2.620 112.036 114.554 0.170 0.000 3.084 217 T HA 0.347 4.696 4.350 -0.002 0.000 0.270 217 T C -0.237 174.594 174.700 0.218 0.000 1.008 217 T CA -0.434 61.760 62.100 0.156 0.000 0.900 217 T CB 0.062 69.007 68.868 0.129 0.000 1.084 217 T HN 0.231 nan 8.240 nan 0.000 0.538 218 F N 1.208 121.169 119.950 0.019 0.000 2.588 218 F HA 0.743 5.269 4.527 -0.002 0.000 0.314 218 F C -2.257 173.525 175.800 -0.030 0.000 1.134 218 F CA -1.927 56.082 58.000 0.015 0.000 0.961 218 F CB 2.036 41.085 39.000 0.081 0.000 1.239 218 F HN 0.085 nan 8.300 nan 0.000 0.448 219 L N 6.648 127.408 121.223 -0.771 0.000 2.464 219 L HA 0.838 5.177 4.340 -0.002 0.000 0.266 219 L C -1.931 174.548 176.870 -0.651 0.000 0.965 219 L CA -0.526 53.926 54.840 -0.647 0.000 0.833 219 L CB 2.179 43.835 42.059 -0.671 0.000 1.296 219 L HN 0.413 nan 8.230 nan 0.000 0.405 220 V N 3.706 123.456 119.914 -0.274 0.000 2.531 220 V HA 0.485 4.604 4.120 -0.002 0.000 0.301 220 V C -1.159 175.101 176.094 0.277 0.000 1.034 220 V CA -0.454 61.802 62.300 -0.073 0.000 0.865 220 V CB 1.733 33.584 31.823 0.048 0.000 0.995 220 V HN 0.670 nan 8.190 nan 0.000 0.424 221 W N 3.591 124.890 121.300 -0.001 0.000 2.390 221 W HA 0.650 5.309 4.660 -0.002 0.000 0.312 221 W C -0.375 176.172 176.519 0.046 0.000 1.123 221 W CA -1.173 56.206 57.345 0.056 0.000 1.202 221 W CB 1.587 30.948 29.460 -0.165 0.000 1.251 221 W HN 0.274 nan 8.180 nan 0.000 0.511 222 V N 5.452 125.583 119.914 0.362 0.000 2.370 222 V HA 0.178 4.296 4.120 -0.002 0.000 0.283 222 V C 0.306 176.516 176.094 0.194 0.000 1.023 222 V CA -1.011 61.447 62.300 0.263 0.000 0.857 222 V CB 0.867 32.886 31.823 0.327 0.000 0.985 222 V HN 0.660 nan 8.190 nan 0.000 0.443 223 N N 2.859 121.646 118.700 0.146 0.000 2.735 223 N HA -0.187 4.552 4.740 -0.002 0.000 0.248 223 N C 1.224 176.749 175.510 0.026 0.000 1.083 223 N CA 1.293 54.430 53.050 0.145 0.000 0.703 223 N CB -0.316 38.321 38.487 0.249 0.000 1.005 223 N HN 0.918 nan 8.380 nan 0.000 0.550 224 E N 0.650 120.747 120.200 -0.172 0.000 2.011 224 E HA -0.068 4.281 4.350 -0.002 0.000 0.191 224 E C 1.381 177.932 176.600 -0.082 0.000 0.979 224 E CA 1.169 57.364 56.400 -0.341 0.000 0.822 224 E CB 0.258 29.412 29.700 -0.912 0.000 0.782 224 E HN 0.605 nan 8.360 nan 0.000 0.459 225 E N -0.718 119.445 120.200 -0.062 0.000 2.288 225 E HA 0.032 4.381 4.350 -0.002 0.000 0.200 225 E C 0.013 176.570 176.600 -0.071 0.000 0.880 225 E CA -0.138 56.247 56.400 -0.026 0.000 0.971 225 E CB 0.600 30.376 29.700 0.126 0.000 0.954 225 E HN 0.072 nan 8.360 nan 0.000 0.489 226 D N -1.410 118.964 120.400 -0.042 0.000 2.449 226 D HA 0.182 4.821 4.640 -0.002 0.000 0.250 226 D C 0.580 176.849 176.300 -0.052 0.000 1.050 226 D CA -0.397 53.522 54.000 -0.135 0.000 1.024 226 D CB 0.856 41.573 40.800 -0.138 0.000 1.218 226 D HN 0.194 nan 8.370 nan 0.000 0.566 227 H N -0.572 118.470 119.070 -0.046 0.000 2.352 227 H HA -0.001 4.554 4.556 -0.002 0.000 0.299 227 H C 0.182 175.521 175.328 0.018 0.000 1.097 227 H CA 0.788 56.834 56.048 -0.004 0.000 1.311 227 H CB 0.280 30.040 29.762 -0.004 0.000 1.377 227 H HN -0.039 nan 8.280 nan 0.000 0.504 228 L N 0.427 121.717 121.223 0.113 0.000 2.410 228 L HA 0.412 4.750 4.340 -0.002 0.000 0.270 228 L C -0.403 176.465 176.870 -0.003 0.000 0.983 228 L CA -0.620 54.262 54.840 0.071 0.000 0.822 228 L CB 2.757 44.862 42.059 0.075 0.000 1.285 228 L HN 0.057 nan 8.230 nan 0.000 0.409 229 R N 4.127 124.631 120.500 0.007 0.000 2.393 229 R HA 0.698 5.036 4.340 -0.002 0.000 0.315 229 R C -1.449 174.774 176.300 -0.129 0.000 0.952 229 R CA -0.464 55.596 56.100 -0.067 0.000 0.842 229 R CB 1.179 31.441 30.300 -0.063 0.000 1.163 229 R HN 0.613 nan 8.270 nan 0.000 0.450 230 I N 6.666 127.151 120.570 -0.141 0.000 2.418 230 I HA 0.398 4.567 4.170 -0.002 0.000 0.287 230 I C -0.511 175.509 176.117 -0.162 0.000 1.008 230 I CA -0.738 60.468 61.300 -0.156 0.000 1.104 230 I CB 1.870 39.856 38.000 -0.023 0.000 1.264 230 I HN 0.488 nan 8.210 nan 0.000 0.438 231 I N 4.453 124.856 120.570 -0.277 0.000 2.545 231 I HA 0.382 4.551 4.170 -0.002 0.000 0.292 231 I C -0.234 175.838 176.117 -0.075 0.000 1.040 231 I CA -0.486 60.703 61.300 -0.185 0.000 1.068 231 I CB 2.288 40.123 38.000 -0.274 0.000 1.251 231 I HN 0.459 nan 8.210 nan 0.000 0.424 232 S N 7.728 123.459 115.700 0.052 0.000 2.473 232 S HA 0.890 5.359 4.470 -0.002 0.000 0.307 232 S C -0.635 174.010 174.600 0.074 0.000 1.094 232 S CA -0.643 57.638 58.200 0.136 0.000 1.070 232 S CB 0.975 64.267 63.200 0.152 0.000 1.019 232 S HN 0.597 nan 8.310 nan 0.000 0.480 233 M N 3.225 122.873 119.600 0.081 0.000 2.578 233 M HA 0.593 5.072 4.480 -0.002 0.000 0.276 233 M C -1.750 174.597 176.300 0.078 0.000 1.245 233 M CA -0.646 54.694 55.300 0.066 0.000 0.871 233 M CB 0.998 33.627 32.600 0.048 0.000 1.722 233 M HN 0.818 nan 8.290 nan 0.000 0.473 234 Q N 0.203 120.044 119.800 0.068 0.000 2.756 234 Q HA 0.594 4.933 4.340 -0.002 0.000 0.295 234 Q C -1.765 174.270 176.000 0.057 0.000 0.903 234 Q CA -1.129 54.714 55.803 0.066 0.000 0.768 234 Q CB 2.024 30.800 28.738 0.063 0.000 1.472 234 Q HN 0.792 nan 8.270 nan 0.000 0.416 235 K N 0.154 120.585 120.400 0.052 0.000 2.138 235 K HA 0.593 4.912 4.320 -0.002 0.000 0.251 235 K C 0.377 177.006 176.600 0.049 0.000 1.015 235 K CA 0.841 57.158 56.287 0.049 0.000 0.917 235 K CB 0.664 33.188 32.500 0.040 0.000 1.021 235 K HN 0.921 nan 8.250 nan 0.000 0.485 236 G N -0.122 108.709 108.800 0.052 0.000 2.725 236 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.220 236 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.220 236 G C 0.273 175.206 174.900 0.055 0.000 1.357 236 G CA -0.422 44.708 45.100 0.050 0.000 0.866 236 G HN 0.755 nan 8.290 nan 0.000 0.548 237 G N -1.003 107.828 108.800 0.052 0.000 3.774 237 G HA2 0.423 4.382 3.960 -0.002 0.000 0.287 237 G HA3 0.423 4.382 3.960 -0.002 0.000 0.287 237 G C 0.179 175.103 174.900 0.039 0.000 1.030 237 G CA 0.970 46.099 45.100 0.049 0.000 0.824 237 G HN 0.730 nan 8.290 nan 0.000 0.518 238 D N 1.368 121.793 120.400 0.042 0.000 2.600 238 D HA 0.041 4.680 4.640 -0.002 0.000 0.226 238 D C 1.755 178.083 176.300 0.046 0.000 1.119 238 D CA -0.477 53.547 54.000 0.040 0.000 1.051 238 D CB 0.343 41.167 40.800 0.040 0.000 1.106 238 D HN 0.099 nan 8.370 nan 0.000 0.491 239 L N 3.282 124.527 121.223 0.037 0.000 2.083 239 L HA -0.127 4.212 4.340 -0.002 0.000 0.209 239 L C 2.152 179.066 176.870 0.073 0.000 1.083 239 L CA 1.757 56.623 54.840 0.043 0.000 0.752 239 L CB -0.409 41.650 42.059 0.001 0.000 0.899 239 L HN 0.224 nan 8.230 nan 0.000 0.433 240 K N -1.363 119.072 120.400 0.059 0.000 2.032 240 K HA -0.196 4.122 4.320 -0.002 0.000 0.209 240 K C 1.836 178.504 176.600 0.112 0.000 1.048 240 K CA 2.134 58.477 56.287 0.093 0.000 0.927 240 K CB -0.266 32.274 32.500 0.066 0.000 0.712 240 K HN 0.401 nan 8.250 nan 0.000 0.441 241 T N 0.708 115.306 114.554 0.073 0.000 2.812 241 T HA -0.075 4.274 4.350 -0.002 0.000 0.264 241 T C 1.889 176.621 174.700 0.054 0.000 1.042 241 T CA 1.217 63.348 62.100 0.053 0.000 1.140 241 T CB -0.079 68.812 68.868 0.039 0.000 0.870 241 T HN 0.017 nan 8.240 nan 0.000 0.445 242 V N 0.636 120.595 119.914 0.075 0.000 2.287 242 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 242 V C 2.039 178.189 176.094 0.093 0.000 1.053 242 V CA 1.736 64.085 62.300 0.082 0.000 1.027 242 V CB -0.715 31.162 31.823 0.091 0.000 0.646 242 V HN 0.486 nan 8.190 nan 0.000 0.447 243 Y N 1.131 121.424 120.300 -0.012 0.000 2.145 243 Y HA -0.243 4.306 4.550 -0.002 0.000 0.286 243 Y C 2.662 178.500 175.900 -0.102 0.000 1.145 243 Y CA 2.271 60.351 58.100 -0.034 0.000 1.148 243 Y CB -0.291 38.170 38.460 0.002 0.000 0.981 243 Y HN 0.153 nan 8.280 nan 0.000 0.507 244 K N 0.261 120.629 120.400 -0.053 0.000 2.063 244 K HA -0.262 4.057 4.320 -0.002 0.000 0.208 244 K C 2.479 178.932 176.600 -0.246 0.000 1.048 244 K CA 1.635 57.815 56.287 -0.179 0.000 0.928 244 K CB -0.278 32.194 32.500 -0.047 0.000 0.713 244 K HN 0.305 nan 8.250 nan 0.000 0.442 245 R N 0.524 120.928 120.500 -0.160 0.000 2.073 245 R HA -0.161 4.178 4.340 -0.002 0.000 0.234 245 R C 2.385 178.533 176.300 -0.253 0.000 1.134 245 R CA 1.447 57.442 56.100 -0.175 0.000 0.952 245 R CB -0.352 29.901 30.300 -0.079 0.000 0.850 245 R HN 0.235 nan 8.270 nan 0.000 0.433 246 L N 0.661 121.751 121.223 -0.221 0.000 2.017 246 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 246 L C 2.171 178.763 176.870 -0.462 0.000 1.073 246 L CA 1.582 56.290 54.840 -0.220 0.000 0.745 246 L CB -0.503 41.456 42.059 -0.167 0.000 0.894 246 L HN 0.030 nan 8.230 nan 0.000 0.432 247 V N -0.615 118.817 119.914 -0.803 0.000 2.332 247 V HA -0.334 3.785 4.120 -0.002 0.000 0.248 247 V C 2.482 178.188 176.094 -0.647 0.000 1.055 247 V CA 2.274 63.853 62.300 -1.202 0.000 1.038 247 V CB -1.118 29.843 31.823 -1.437 0.000 0.651 247 V HN 0.573 nan 8.190 nan 0.000 0.450 248 T N 0.356 114.643 114.554 -0.445 0.000 2.684 248 T HA -0.192 4.157 4.350 -0.002 0.000 0.267 248 T C 2.032 176.584 174.700 -0.246 0.000 1.036 248 T CA 1.755 63.683 62.100 -0.287 0.000 1.148 248 T CB -0.434 68.290 68.868 -0.240 0.000 0.863 248 T HN 0.589 nan 8.240 nan 0.000 0.436 249 A N 0.786 123.421 122.820 -0.308 0.000 1.898 249 A HA 0.009 4.327 4.320 -0.002 0.000 0.216 249 A C 2.595 180.144 177.584 -0.057 0.000 1.181 249 A CA 1.138 53.005 52.037 -0.283 0.000 0.620 249 A CB -0.912 17.708 19.000 -0.634 0.000 0.819 249 A HN 0.345 nan 8.150 nan 0.000 0.442 250 V N 0.701 120.604 119.914 -0.019 0.000 2.295 250 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 250 V C 2.186 178.428 176.094 0.246 0.000 1.049 250 V CA 2.318 64.718 62.300 0.166 0.000 1.024 250 V CB -0.850 31.087 31.823 0.191 0.000 0.648 250 V HN 0.478 nan 8.190 nan 0.000 0.447 251 D N -0.032 120.452 120.400 0.140 0.000 2.123 251 D HA -0.194 4.445 4.640 -0.002 0.000 0.196 251 D C 2.027 178.366 176.300 0.066 0.000 0.992 251 D CA 1.821 55.911 54.000 0.149 0.000 0.833 251 D CB -0.466 40.381 40.800 0.078 0.000 0.954 251 D HN 0.578 nan 8.370 nan 0.000 0.455 252 N N 0.018 118.724 118.700 0.009 0.000 2.084 252 N HA -0.105 4.634 4.740 -0.002 0.000 0.190 252 N C 1.901 177.406 175.510 -0.009 0.000 1.030 252 N CA 0.935 53.972 53.050 -0.021 0.000 0.849 252 N CB -0.052 38.396 38.487 -0.064 0.000 1.012 252 N HN 0.066 nan 8.380 nan 0.000 0.423 253 I N 0.635 121.229 120.570 0.040 0.000 2.163 253 I HA -0.251 3.918 4.170 -0.002 0.000 0.243 253 I C 2.454 178.536 176.117 -0.058 0.000 1.085 253 I CA 1.282 62.614 61.300 0.053 0.000 1.347 253 I CB -0.421 37.703 38.000 0.206 0.000 1.044 253 I HN 0.397 nan 8.210 nan 0.000 0.408 254 E N 1.022 121.163 120.200 -0.097 0.000 2.118 254 E HA -0.257 4.092 4.350 -0.002 0.000 0.195 254 E C 2.242 178.695 176.600 -0.246 0.000 0.992 254 E CA 1.728 57.855 56.400 -0.455 0.000 0.804 254 E CB 0.014 29.572 29.700 -0.237 0.000 0.741 254 E HN 0.542 nan 8.360 nan 0.000 0.458 255 S N 0.039 115.676 115.700 -0.105 0.000 2.419 255 S HA -0.175 4.294 4.470 -0.002 0.000 0.235 255 S C 1.694 176.247 174.600 -0.079 0.000 1.019 255 S CA 1.295 59.453 58.200 -0.070 0.000 0.982 255 S CB -0.106 63.072 63.200 -0.037 0.000 0.789 255 S HN 0.220 nan 8.310 nan 0.000 0.490 256 K N 0.017 120.361 120.400 -0.093 0.000 2.313 256 K HA 0.379 4.698 4.320 -0.002 0.000 0.197 256 K C -0.145 176.401 176.600 -0.090 0.000 1.061 256 K CA 0.297 56.538 56.287 -0.077 0.000 0.980 256 K CB 0.296 32.758 32.500 -0.063 0.000 0.888 256 K HN 0.316 nan 8.250 nan 0.000 0.502 257 L N 2.747 123.880 121.223 -0.150 0.000 2.401 257 L HA 0.383 4.722 4.340 -0.002 0.000 0.263 257 L C -2.694 173.976 176.870 -0.334 0.000 1.004 257 L CA -2.241 52.513 54.840 -0.145 0.000 0.881 257 L CB 1.353 43.375 42.059 -0.063 0.000 1.219 257 L HN -0.243 nan 8.230 nan 0.000 0.441 258 P HA 0.040 nan 4.420 nan 0.000 0.266 258 P C -0.746 176.504 177.300 -0.084 0.000 1.195 258 P CA 0.545 63.521 63.100 -0.207 0.000 0.768 258 P CB 0.347 32.028 31.700 -0.032 0.000 0.838 259 F N -0.026 120.047 119.950 0.206 0.000 2.399 259 F HA 0.286 4.813 4.527 -0.001 0.000 0.328 259 F C 1.378 177.366 175.800 0.314 0.000 1.084 259 F CA -0.881 57.284 58.000 0.274 0.000 1.053 259 F CB 1.010 40.208 39.000 0.330 0.000 1.209 259 F HN 0.138 nan 8.300 nan 0.000 0.502 260 S N 2.406 118.442 115.700 0.559 0.000 2.455 260 S HA 0.093 4.562 4.470 -0.002 0.000 0.278 260 S C -0.787 174.064 174.600 0.420 0.000 1.216 260 S CA -0.286 58.175 58.200 0.436 0.000 1.055 260 S CB -0.385 63.095 63.200 0.466 0.000 0.939 260 S HN 0.646 nan 8.310 nan 0.000 0.494 261 H N 3.237 122.407 119.070 0.167 0.000 2.768 261 H HA 0.437 4.992 4.556 -0.002 0.000 0.371 261 H C -1.651 173.648 175.328 -0.050 0.000 1.151 261 H CA -0.599 55.426 56.048 -0.038 0.000 1.165 261 H CB 2.047 31.701 29.762 -0.179 0.000 1.722 261 H HN 0.705 nan 8.280 nan 0.000 0.543 262 D N 1.715 121.746 120.400 -0.615 0.000 2.646 262 D HA 0.145 4.784 4.640 -0.002 0.000 0.245 262 D C 0.245 176.318 176.300 -0.378 0.000 1.099 262 D CA -0.476 53.330 54.000 -0.322 0.000 0.849 262 D CB 1.463 42.143 40.800 -0.200 0.000 1.448 262 D HN 0.398 nan 8.370 nan 0.000 0.489 263 D N 1.760 122.076 120.400 -0.141 0.000 2.263 263 D HA -0.115 4.524 4.640 -0.002 0.000 0.208 263 D C 1.506 177.738 176.300 -0.114 0.000 0.971 263 D CA 0.816 54.775 54.000 -0.070 0.000 0.867 263 D CB 0.245 41.022 40.800 -0.038 0.000 0.929 263 D HN 0.415 nan 8.370 nan 0.000 0.492 264 R N -1.051 119.316 120.500 -0.221 0.000 2.142 264 R HA 0.104 4.442 4.340 -0.002 0.000 0.204 264 R C 1.493 177.652 176.300 -0.235 0.000 1.059 264 R CA 0.184 56.119 56.100 -0.276 0.000 1.055 264 R CB 0.081 30.077 30.300 -0.507 0.000 0.976 264 R HN 0.058 nan 8.270 nan 0.000 0.483 265 F N 0.633 120.489 119.950 -0.157 0.000 2.695 265 F HA 0.337 4.863 4.527 -0.002 0.000 0.303 265 F C 1.386 176.861 175.800 -0.541 0.000 1.091 265 F CA 0.091 57.888 58.000 -0.339 0.000 1.300 265 F CB 1.088 39.820 39.000 -0.446 0.000 1.071 265 F HN 0.365 nan 8.300 nan 0.000 0.578 266 G N 1.150 109.677 108.800 -0.455 0.000 2.527 266 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.268 266 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.268 266 G C -0.319 174.085 174.900 -0.826 0.000 1.175 266 G CA -0.579 44.074 45.100 -0.746 0.000 0.962 266 G HN 0.064 nan 8.290 nan 0.000 0.560 267 F N 1.515 121.307 119.950 -0.264 0.000 2.472 267 F HA 0.508 5.034 4.527 -0.002 0.000 0.364 267 F C 1.276 176.958 175.800 -0.196 0.000 1.090 267 F CA -0.311 57.619 58.000 -0.117 0.000 1.188 267 F CB 0.676 39.647 39.000 -0.047 0.000 1.105 267 F HN 0.294 nan 8.300 nan 0.000 0.536 268 L N 4.127 125.365 121.223 0.024 0.000 2.331 268 L HA 0.395 4.733 4.340 -0.002 0.000 0.278 268 L C 0.320 177.167 176.870 -0.038 0.000 1.106 268 L CA -0.350 54.455 54.840 -0.059 0.000 0.824 268 L CB 0.828 42.955 42.059 0.112 0.000 1.142 268 L HN 0.692 nan 8.230 nan 0.000 0.443 269 T N -1.504 113.008 114.554 -0.069 0.000 2.901 269 T HA 0.280 4.629 4.350 -0.002 0.000 0.293 269 T C 0.553 175.240 174.700 -0.022 0.000 1.084 269 T CA -0.693 61.297 62.100 -0.183 0.000 1.008 269 T CB 1.441 70.267 68.868 -0.069 0.000 1.170 269 T HN 0.384 nan 8.240 nan 0.000 0.509 270 F N 1.062 120.841 119.950 -0.285 0.000 2.161 270 F HA 0.099 4.625 4.527 -0.002 0.000 0.300 270 F C 0.780 176.750 175.800 0.282 0.000 1.089 270 F CA -0.089 57.936 58.000 0.040 0.000 1.282 270 F CB -0.462 38.520 39.000 -0.031 0.000 1.010 270 F HN 0.611 nan 8.300 nan 0.000 0.485 271 C N 2.648 121.943 119.300 -0.008 0.000 2.319 271 C HA 0.322 4.781 4.460 -0.002 0.000 0.335 271 C C -1.063 173.932 174.990 0.007 0.000 1.274 271 C CA -0.924 58.029 59.018 -0.108 0.000 1.806 271 C CB 1.217 28.920 27.740 -0.061 0.000 2.329 271 C HN 0.229 nan 8.230 nan 0.000 0.524 272 P HA -0.028 nan 4.420 nan 0.000 0.236 272 P C 1.370 178.694 177.300 0.039 0.000 1.177 272 P CA 1.123 64.294 63.100 0.119 0.000 0.773 272 P CB -0.173 31.625 31.700 0.164 0.000 0.878 273 T N -5.067 109.361 114.554 -0.209 0.000 3.118 273 T HA -0.009 4.340 4.350 -0.002 0.000 0.260 273 T C 1.380 176.096 174.700 0.027 0.000 1.139 273 T CA 0.551 62.425 62.100 -0.376 0.000 1.085 273 T CB -0.797 67.576 68.868 -0.825 0.000 0.934 273 T HN 0.117 nan 8.240 nan 0.000 0.518 274 N N 0.183 118.912 118.700 0.049 0.000 2.218 274 N HA 0.353 5.092 4.740 -0.002 0.000 0.231 274 N C -0.193 175.349 175.510 0.052 0.000 1.036 274 N CA -0.058 53.032 53.050 0.065 0.000 1.139 274 N CB 0.037 38.535 38.487 0.018 0.000 1.456 274 N HN 0.199 nan 8.380 nan 0.000 0.608 275 L N -1.630 119.557 121.223 -0.061 0.000 0.664 275 L HA -0.348 3.990 4.340 -0.002 0.000 0.356 275 L C 1.180 177.904 176.870 -0.244 0.000 1.055 275 L CA 0.658 55.373 54.840 -0.207 0.000 1.223 275 L CB -1.553 40.289 42.059 -0.361 0.000 0.112 275 L HN 0.873 nan 8.230 nan 0.000 0.104 276 G N -0.506 107.997 108.800 -0.495 0.000 2.602 276 G HA2 -0.424 3.535 3.960 -0.002 0.000 0.310 276 G HA3 -0.424 3.535 3.960 -0.002 0.000 0.310 276 G C 0.741 175.438 174.900 -0.339 0.000 1.183 276 G CA 1.566 46.085 45.100 -0.970 0.000 0.979 276 G HN 1.727 nan 8.290 nan 0.000 0.545 277 T N -1.310 113.268 114.554 0.041 0.000 3.055 277 T HA 0.208 4.557 4.350 -0.002 0.000 0.265 277 T C 2.178 176.969 174.700 0.151 0.000 1.111 277 T CA 2.544 64.793 62.100 0.248 0.000 1.118 277 T CB -0.776 68.245 68.868 0.254 0.000 0.909 277 T HN 2.797 nan 8.240 nan 0.000 0.501 278 T N -0.924 113.674 114.554 0.073 0.000 6.478 278 T HA -0.324 4.025 4.350 -0.002 0.000 0.314 278 T C -0.021 174.708 174.700 0.047 0.000 1.477 278 T CA 1.326 63.446 62.100 0.033 0.000 2.503 278 T CB -2.641 66.213 68.868 -0.024 0.000 2.322 278 T HN 0.782 nan 8.240 nan 0.000 1.095 279 M N 0.820 120.477 119.600 0.095 0.000 2.268 279 M HA 0.565 5.044 4.480 -0.002 0.000 0.344 279 M C -0.154 176.207 176.300 0.102 0.000 1.106 279 M CA -0.985 54.383 55.300 0.115 0.000 1.010 279 M CB 1.388 34.104 32.600 0.192 0.000 1.649 279 M HN 0.346 nan 8.290 nan 0.000 0.443 280 R N 4.015 124.564 120.500 0.081 0.000 2.412 280 R HA 0.627 4.966 4.340 -0.002 0.000 0.304 280 R C -1.607 174.732 176.300 0.065 0.000 1.066 280 R CA -0.297 55.843 56.100 0.066 0.000 0.923 280 R CB 1.282 31.608 30.300 0.045 0.000 1.156 280 R HN 0.852 nan 8.270 nan 0.000 0.513 281 A N 2.612 125.473 122.820 0.069 0.000 2.331 281 A HA 0.542 4.861 4.320 -0.002 0.000 0.283 281 A C -0.440 177.167 177.584 0.039 0.000 1.142 281 A CA -0.330 51.742 52.037 0.059 0.000 0.812 281 A CB 0.863 19.889 19.000 0.043 0.000 1.074 281 A HN 0.787 nan 8.150 nan 0.000 0.497 282 S N 0.614 116.339 115.700 0.041 0.000 2.564 282 S HA 0.749 5.218 4.470 -0.002 0.000 0.274 282 S C -0.669 173.962 174.600 0.053 0.000 1.124 282 S CA -0.107 58.119 58.200 0.043 0.000 0.869 282 S CB 1.211 64.439 63.200 0.048 0.000 1.105 282 S HN 2.003 nan 8.310 nan 0.000 0.472 283 V N -0.185 119.766 119.914 0.063 0.000 2.735 283 V HA 0.716 4.834 4.120 -0.002 0.000 0.310 283 V C -0.939 175.240 176.094 0.141 0.000 1.061 283 V CA -0.767 61.585 62.300 0.086 0.000 0.913 283 V CB 1.308 33.164 31.823 0.055 0.000 1.005 283 V HN 1.124 nan 8.190 nan 0.000 0.428 284 H N 3.943 123.038 119.070 0.042 0.000 2.652 284 H HA 0.764 5.318 4.556 -0.002 0.000 0.298 284 H C -0.808 174.558 175.328 0.064 0.000 1.076 284 H CA -0.248 55.829 56.048 0.048 0.000 1.360 284 H CB 0.997 30.776 29.762 0.027 0.000 1.421 284 H HN 0.956 nan 8.280 nan 0.000 0.464 285 I N 3.893 124.373 120.570 -0.149 0.000 2.769 285 I HA 0.279 4.448 4.170 -0.002 0.000 0.298 285 I C -1.255 174.835 176.117 -0.045 0.000 1.128 285 I CA -0.741 60.537 61.300 -0.036 0.000 1.031 285 I CB 1.920 39.953 38.000 0.054 0.000 1.235 285 I HN 0.625 nan 8.210 nan 0.000 0.423 286 Q N 7.514 127.334 119.800 0.033 0.000 2.347 286 Q HA 0.513 4.852 4.340 -0.002 0.000 0.262 286 Q C -1.251 174.861 176.000 0.187 0.000 0.980 286 Q CA -0.388 55.445 55.803 0.049 0.000 0.867 286 Q CB 1.918 30.660 28.738 0.005 0.000 1.242 286 Q HN 0.520 nan 8.270 nan 0.000 0.453 287 L N 4.117 125.469 121.223 0.215 0.000 2.732 287 L HA 0.289 4.628 4.340 -0.002 0.000 0.246 287 L C -2.028 174.963 176.870 0.201 0.000 1.407 287 L CA -1.557 53.415 54.840 0.221 0.000 0.861 287 L CB 0.818 42.981 42.059 0.174 0.000 1.161 287 L HN 0.371 nan 8.230 nan 0.000 0.510 288 P HA -0.195 nan 4.420 nan 0.000 0.216 288 P C 1.296 178.650 177.300 0.091 0.000 1.153 288 P CA 1.495 64.647 63.100 0.088 0.000 0.858 288 P CB 0.275 32.010 31.700 0.058 0.000 0.789 289 K N -0.788 119.668 120.400 0.093 0.000 2.103 289 K HA 0.025 4.343 4.320 -0.002 0.000 0.204 289 K C 2.057 178.694 176.600 0.061 0.000 1.052 289 K CA 0.949 57.277 56.287 0.069 0.000 0.945 289 K CB -0.565 31.973 32.500 0.064 0.000 0.722 289 K HN 0.186 nan 8.250 nan 0.000 0.443 290 L N 0.631 121.893 121.223 0.065 0.000 2.376 290 L HA -0.063 4.276 4.340 -0.002 0.000 0.219 290 L C 2.369 179.281 176.870 0.071 0.000 1.133 290 L CA 0.325 55.187 54.840 0.037 0.000 0.816 290 L CB -0.431 41.621 42.059 -0.011 0.000 0.933 290 L HN 0.165 nan 8.230 nan 0.000 0.449 291 A N 1.138 124.049 122.820 0.152 0.000 2.067 291 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 291 A C 2.207 179.861 177.584 0.117 0.000 1.158 291 A CA 1.431 53.597 52.037 0.215 0.000 0.661 291 A CB -0.276 18.850 19.000 0.210 0.000 0.801 291 A HN 0.541 nan 8.150 nan 0.000 0.452 292 K N -1.426 119.018 120.400 0.073 0.000 2.393 292 K HA 0.064 4.382 4.320 -0.002 0.000 0.193 292 K C -0.322 176.299 176.600 0.035 0.000 1.026 292 K CA 0.792 57.108 56.287 0.048 0.000 1.064 292 K CB 0.182 32.704 32.500 0.036 0.000 0.833 292 K HN 0.143 nan 8.250 nan 0.000 0.521 293 D N 1.637 122.056 120.400 0.032 0.000 2.739 293 D HA 0.133 4.771 4.640 -0.002 0.000 0.335 293 D C 0.507 176.810 176.300 0.006 0.000 1.216 293 D CA -0.414 53.596 54.000 0.016 0.000 0.808 293 D CB 0.473 41.279 40.800 0.009 0.000 1.121 293 D HN 0.066 nan 8.370 nan 0.000 0.499 294 R N 0.719 121.227 120.500 0.013 0.000 2.200 294 R HA -0.125 4.214 4.340 -0.002 0.000 0.234 294 R C 1.364 177.645 176.300 -0.030 0.000 1.127 294 R CA 0.932 57.027 56.100 -0.008 0.000 0.989 294 R CB 0.321 30.633 30.300 0.020 0.000 0.869 294 R HN 0.038 nan 8.270 nan 0.000 0.459 295 K N -0.013 120.377 120.400 -0.016 0.000 2.057 295 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 295 K C 2.020 178.605 176.600 -0.026 0.000 1.049 295 K CA 1.147 57.423 56.287 -0.019 0.000 0.931 295 K CB -0.519 31.975 32.500 -0.011 0.000 0.714 295 K HN 0.095 nan 8.250 nan 0.000 0.440 296 V N 1.816 121.715 119.914 -0.024 0.000 2.332 296 V HA -0.230 3.888 4.120 -0.002 0.000 0.248 296 V C 2.397 178.468 176.094 -0.040 0.000 1.055 296 V CA 1.393 63.678 62.300 -0.026 0.000 1.038 296 V CB -0.534 31.276 31.823 -0.021 0.000 0.651 296 V HN 0.142 nan 8.190 nan 0.000 0.450 297 L N 0.433 121.616 121.223 -0.067 0.000 2.005 297 L HA -0.147 4.191 4.340 -0.002 0.000 0.207 297 L C 2.439 179.253 176.870 -0.093 0.000 1.072 297 L CA 1.970 56.742 54.840 -0.113 0.000 0.744 297 L CB -0.818 41.115 42.059 -0.210 0.000 0.895 297 L HN 0.362 nan 8.230 nan 0.000 0.433 298 E N -0.608 119.543 120.200 -0.081 0.000 2.110 298 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 298 E C 1.767 178.348 176.600 -0.031 0.000 0.988 298 E CA 1.309 57.675 56.400 -0.057 0.000 0.804 298 E CB -0.172 29.501 29.700 -0.045 0.000 0.745 298 E HN 0.559 nan 8.360 nan 0.000 0.458 299 D N 0.684 121.068 120.400 -0.026 0.000 2.117 299 D HA -0.102 4.537 4.640 -0.002 0.000 0.198 299 D C 1.977 178.277 176.300 0.001 0.000 0.982 299 D CA 0.725 54.714 54.000 -0.018 0.000 0.828 299 D CB -0.134 40.655 40.800 -0.019 0.000 0.967 299 D HN 0.170 nan 8.370 nan 0.000 0.464 300 I N 1.001 121.585 120.570 0.023 0.000 2.179 300 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 300 I C 2.427 178.648 176.117 0.173 0.000 1.088 300 I CA 1.068 62.433 61.300 0.107 0.000 1.357 300 I CB -0.280 37.765 38.000 0.076 0.000 1.051 300 I HN -0.064 nan 8.210 nan 0.000 0.409 301 A N 0.152 123.015 122.820 0.071 0.000 1.933 301 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 301 A C 2.488 180.114 177.584 0.069 0.000 1.175 301 A CA 2.192 54.270 52.037 0.068 0.000 0.628 301 A CB -0.677 18.317 19.000 -0.010 0.000 0.814 301 A HN 0.398 nan 8.150 nan 0.000 0.444 302 S N -0.570 115.143 115.700 0.021 0.000 2.368 302 S HA -0.163 4.306 4.470 -0.002 0.000 0.225 302 S C 1.977 176.548 174.600 -0.047 0.000 1.030 302 S CA 1.596 59.790 58.200 -0.010 0.000 0.999 302 S CB -0.253 62.930 63.200 -0.027 0.000 0.844 302 S HN 0.691 nan 8.310 nan 0.000 0.459 303 K N 0.148 120.491 120.400 -0.096 0.000 2.152 303 K HA -0.077 4.242 4.320 -0.002 0.000 0.206 303 K C 0.467 176.763 176.600 -0.507 0.000 1.048 303 K CA 1.280 57.372 56.287 -0.325 0.000 0.933 303 K CB -0.116 32.119 32.500 -0.442 0.000 0.721 303 K HN 0.367 nan 8.250 nan 0.000 0.447 304 F N 0.736 120.666 119.950 -0.032 0.000 2.654 304 F HA 0.262 4.788 4.527 -0.002 0.000 0.303 304 F C -0.082 175.702 175.800 -0.027 0.000 1.099 304 F CA -0.586 57.394 58.000 -0.033 0.000 1.270 304 F CB 0.379 39.352 39.000 -0.044 0.000 1.024 304 F HN -0.019 nan 8.300 nan 0.000 0.548 305 N N 1.806 120.553 118.700 0.080 0.000 2.738 305 N HA -0.187 4.552 4.740 -0.002 0.000 0.249 305 N C -0.765 174.783 175.510 0.063 0.000 1.047 305 N CA 0.622 53.704 53.050 0.053 0.000 0.707 305 N CB -1.428 37.087 38.487 0.046 0.000 0.937 305 N HN 0.331 nan 8.380 nan 0.000 0.545 306 L N -0.028 121.236 121.223 0.068 0.000 2.322 306 L HA 0.446 4.785 4.340 -0.002 0.000 0.269 306 L C 0.703 177.584 176.870 0.018 0.000 1.012 306 L CA -0.683 54.183 54.840 0.043 0.000 0.815 306 L CB 1.870 43.954 42.059 0.041 0.000 1.295 306 L HN 0.094 nan 8.230 nan 0.000 0.438 307 Q N 1.234 121.041 119.800 0.012 0.000 2.316 307 Q HA 0.543 4.882 4.340 -0.002 0.000 0.264 307 Q C -1.764 174.239 176.000 0.004 0.000 0.987 307 Q CA -0.629 55.177 55.803 0.005 0.000 0.852 307 Q CB 2.217 30.961 28.738 0.011 0.000 1.287 307 Q HN 0.460 nan 8.270 nan 0.000 0.448 308 V N 4.919 124.829 119.914 -0.008 0.000 2.384 308 V HA 0.519 4.637 4.120 -0.002 0.000 0.287 308 V C -0.383 175.747 176.094 0.061 0.000 1.020 308 V CA -0.784 61.510 62.300 -0.010 0.000 0.850 308 V CB 1.398 33.147 31.823 -0.124 0.000 0.987 308 V HN 0.718 nan 8.190 nan 0.000 0.436 309 R N 3.392 123.971 120.500 0.132 0.000 2.360 309 R HA 0.649 4.988 4.340 -0.002 0.000 0.318 309 R C 0.200 176.648 176.300 0.247 0.000 0.950 309 R CA -0.211 55.979 56.100 0.151 0.000 0.837 309 R CB 1.896 32.259 30.300 0.104 0.000 1.165 309 R HN 0.868 nan 8.270 nan 0.000 0.458 321 G N -2.253 106.362 108.800 -0.308 0.000 2.232 321 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.226 321 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.226 321 G C 0.305 174.940 174.900 -0.440 0.000 0.996 321 G CA 0.594 45.553 45.100 -0.236 0.000 0.626 321 G HN 1.636 nan 8.290 nan 0.000 0.509 322 V N 1.506 121.087 119.914 -0.554 0.000 2.432 322 V HA 0.685 4.804 4.120 -0.002 0.000 0.275 322 V C -0.211 175.494 176.094 -0.648 0.000 1.043 322 V CA -0.308 61.707 62.300 -0.476 0.000 0.925 322 V CB 0.731 32.374 31.823 -0.300 0.000 0.985 322 V HN 0.289 nan 8.190 nan 0.000 0.466 323 Y N 1.624 121.835 120.300 -0.149 0.000 2.524 323 Y HA 0.468 5.017 4.550 -0.002 0.000 0.347 323 Y C -0.142 175.748 175.900 -0.016 0.000 1.005 323 Y CA -1.158 56.909 58.100 -0.054 0.000 1.025 323 Y CB 1.965 40.403 38.460 -0.036 0.000 1.275 323 Y HN 0.503 nan 8.280 nan 0.000 0.460 324 D N 3.644 124.187 120.400 0.238 0.000 2.373 324 D HA 0.336 4.975 4.640 -0.002 0.000 0.227 324 D C -0.651 175.731 176.300 0.137 0.000 1.091 324 D CA -0.032 54.090 54.000 0.203 0.000 0.840 324 D CB 1.406 42.316 40.800 0.184 0.000 1.060 324 D HN 0.260 nan 8.370 nan 0.000 0.502 325 I N 1.907 122.536 120.570 0.098 0.000 2.377 325 I HA 0.293 4.462 4.170 -0.002 0.000 0.293 325 I C 0.725 176.864 176.117 0.036 0.000 0.987 325 I CA -0.622 60.705 61.300 0.045 0.000 1.185 325 I CB 1.065 39.068 38.000 0.006 0.000 1.341 325 I HN 0.234 nan 8.210 nan 0.000 0.455 326 S N 4.135 119.853 115.700 0.029 0.000 2.638 326 S HA 0.523 4.992 4.470 -0.002 0.000 0.274 326 S C -0.752 173.864 174.600 0.027 0.000 1.157 326 S CA -1.123 57.095 58.200 0.030 0.000 0.826 326 S CB 1.298 64.521 63.200 0.038 0.000 1.139 326 S HN 0.541 nan 8.310 nan 0.000 0.474 327 N N 1.079 119.799 118.700 0.033 0.000 2.412 327 N HA 0.155 4.894 4.740 -0.002 0.000 0.254 327 N C 0.795 176.331 175.510 0.043 0.000 1.232 327 N CA -0.234 52.841 53.050 0.042 0.000 0.880 327 N CB 0.541 39.061 38.487 0.055 0.000 1.076 327 N HN 0.725 nan 8.380 nan 0.000 0.458 328 K N 1.831 122.255 120.400 0.040 0.000 2.186 328 K HA 0.046 4.365 4.320 -0.002 0.000 0.202 328 K C -0.145 176.482 176.600 0.044 0.000 1.052 328 K CA 0.694 56.998 56.287 0.028 0.000 0.965 328 K CB 0.340 32.849 32.500 0.014 0.000 0.746 328 K HN 0.445 nan 8.250 nan 0.000 0.457 329 R N -0.226 120.317 120.500 0.072 0.000 2.668 329 R HA 0.322 4.661 4.340 -0.002 0.000 0.279 329 R C 0.629 177.010 176.300 0.135 0.000 0.976 329 R CA -0.743 55.423 56.100 0.110 0.000 0.978 329 R CB 1.192 31.560 30.300 0.112 0.000 1.133 329 R HN -0.066 nan 8.270 nan 0.000 0.484 330 R N 0.914 121.518 120.500 0.174 0.000 2.310 330 R HA 0.291 4.630 4.340 -0.002 0.000 0.199 330 R C 0.152 176.520 176.300 0.114 0.000 0.891 330 R CA 0.255 56.443 56.100 0.146 0.000 1.060 330 R CB 0.193 30.585 30.300 0.152 0.000 1.188 330 R HN 0.421 nan 8.270 nan 0.000 0.607 331 L N 0.380 121.644 121.223 0.068 0.000 2.322 331 L HA 0.444 4.783 4.340 -0.002 0.000 0.279 331 L C 0.781 177.793 176.870 0.238 0.000 1.036 331 L CA 0.196 55.049 54.840 0.022 0.000 0.807 331 L CB 1.783 43.531 42.059 -0.518 0.000 1.226 331 L HN 0.567 nan 8.230 nan 0.000 0.433 332 G N 3.034 112.086 108.800 0.420 0.000 2.144 332 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.218 332 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.218 332 G C -0.491 174.460 174.900 0.085 0.000 0.988 332 G CA 0.188 45.437 45.100 0.250 0.000 0.659 332 G HN 0.640 nan 8.290 nan 0.000 0.522 333 L N -2.553 118.690 121.223 0.033 0.000 2.479 333 L HA 0.947 5.285 4.340 -0.002 0.000 0.255 333 L C 0.162 177.017 176.870 -0.026 0.000 1.026 333 L CA -0.578 54.270 54.840 0.012 0.000 0.842 333 L CB 1.392 43.498 42.059 0.080 0.000 1.444 333 L HN 0.360 nan 8.230 nan 0.000 0.409 334 T N -2.726 111.839 114.554 0.018 0.000 2.874 334 T HA 0.334 4.683 4.350 -0.002 0.000 0.281 334 T C 0.729 175.523 174.700 0.156 0.000 0.994 334 T CA -0.144 61.995 62.100 0.065 0.000 1.015 334 T CB 1.597 70.524 68.868 0.099 0.000 1.028 334 T HN 0.784 nan 8.240 nan 0.000 0.523 335 E N -0.136 120.184 120.200 0.200 0.000 2.085 335 E HA -0.098 4.251 4.350 -0.002 0.000 0.194 335 E C 1.563 178.355 176.600 0.319 0.000 0.994 335 E CA 1.445 58.031 56.400 0.310 0.000 0.801 335 E CB -0.643 29.287 29.700 0.383 0.000 0.743 335 E HN 0.759 nan 8.360 nan 0.000 0.453 336 Y N 1.567 122.004 120.300 0.229 0.000 2.128 336 Y HA -0.313 4.236 4.550 -0.002 0.000 0.284 336 Y C 2.050 177.976 175.900 0.042 0.000 1.154 336 Y CA 2.080 60.264 58.100 0.140 0.000 1.149 336 Y CB -0.217 38.330 38.460 0.145 0.000 0.976 336 Y HN 0.060 nan 8.280 nan 0.000 0.505 337 Q N -0.364 119.463 119.800 0.045 0.000 2.170 337 Q HA -0.184 4.155 4.340 -0.002 0.000 0.203 337 Q C 2.494 178.438 176.000 -0.094 0.000 0.976 337 Q CA 1.320 57.094 55.803 -0.048 0.000 0.858 337 Q CB -0.355 28.422 28.738 0.065 0.000 0.907 337 Q HN 0.630 nan 8.270 nan 0.000 0.433 338 A N 0.199 123.000 122.820 -0.031 0.000 1.877 338 A HA -0.143 4.175 4.320 -0.002 0.000 0.216 338 A C 2.219 179.734 177.584 -0.115 0.000 1.186 338 A CA 1.491 53.520 52.037 -0.015 0.000 0.620 338 A CB -0.833 18.213 19.000 0.076 0.000 0.822 338 A HN 0.295 nan 8.150 nan 0.000 0.443 339 V N -0.464 119.297 119.914 -0.255 0.000 2.548 339 V HA -0.109 4.009 4.120 -0.002 0.000 0.249 339 V C 2.497 178.367 176.094 -0.373 0.000 1.055 339 V CA 1.664 63.731 62.300 -0.389 0.000 1.065 339 V CB -0.690 30.618 31.823 -0.858 0.000 0.681 339 V HN 0.462 nan 8.190 nan 0.000 0.462 340 R N 0.028 120.247 120.500 -0.468 0.000 2.092 340 R HA -0.077 4.262 4.340 -0.002 0.000 0.231 340 R C 2.184 178.366 176.300 -0.197 0.000 1.119 340 R CA 1.630 57.492 56.100 -0.396 0.000 0.970 340 R CB -0.483 29.475 30.300 -0.570 0.000 0.864 340 R HN 0.648 nan 8.270 nan 0.000 0.440 341 E N -0.282 119.844 120.200 -0.123 0.000 2.077 341 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 341 E C 2.004 178.551 176.600 -0.089 0.000 0.989 341 E CA 0.854 57.256 56.400 0.003 0.000 0.800 341 E CB 0.023 29.766 29.700 0.070 0.000 0.746 341 E HN 0.106 nan 8.360 nan 0.000 0.452 342 M N 0.521 120.054 119.600 -0.112 0.000 2.086 342 M HA -0.204 4.275 4.480 -0.002 0.000 0.261 342 M C 2.358 178.548 176.300 -0.183 0.000 1.067 342 M CA 1.597 56.821 55.300 -0.127 0.000 1.116 342 M CB -0.926 31.619 32.600 -0.091 0.000 1.348 342 M HN 0.140 nan 8.290 nan 0.000 0.407 343 Q N 0.375 120.064 119.800 -0.185 0.000 2.030 343 Q HA -0.233 4.106 4.340 -0.002 0.000 0.204 343 Q C 1.393 177.249 176.000 -0.239 0.000 0.986 343 Q CA 2.220 57.915 55.803 -0.180 0.000 0.843 343 Q CB 0.004 28.645 28.738 -0.160 0.000 0.904 343 Q HN 0.389 nan 8.270 nan 0.000 0.420 344 D N -0.461 119.768 120.400 -0.286 0.000 2.097 344 D HA -0.114 4.525 4.640 -0.002 0.000 0.195 344 D C 1.737 177.504 176.300 -0.889 0.000 0.989 344 D CA 1.485 55.230 54.000 -0.424 0.000 0.827 344 D CB -0.692 39.964 40.800 -0.241 0.000 0.966 344 D HN 0.512 nan 8.370 nan 0.000 0.456 345 G N 0.867 109.022 108.800 -1.076 0.000 2.402 345 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.216 345 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.216 345 G C 1.541 176.124 174.900 -0.527 0.000 1.162 345 G CA 0.276 44.698 45.100 -1.130 0.000 0.777 345 G HN 0.148 nan 8.290 nan 0.000 0.539 346 I N 0.904 121.267 120.570 -0.345 0.000 2.252 346 I HA -0.054 4.115 4.170 -0.002 0.000 0.245 346 I C 2.844 178.820 176.117 -0.235 0.000 1.102 346 I CA 0.724 61.888 61.300 -0.227 0.000 1.385 346 I CB -1.150 36.760 38.000 -0.149 0.000 1.064 346 I HN 0.154 nan 8.210 nan 0.000 0.414 347 L N 0.294 121.370 121.223 -0.245 0.000 2.042 347 L HA -0.236 4.102 4.340 -0.002 0.000 0.210 347 L C 2.602 179.346 176.870 -0.208 0.000 1.076 347 L CA 1.430 56.149 54.840 -0.202 0.000 0.749 347 L CB -0.526 41.435 42.059 -0.164 0.000 0.893 347 L HN 0.201 nan 8.230 nan 0.000 0.432 348 E N 0.354 120.401 120.200 -0.255 0.000 2.077 348 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 348 E C 2.213 178.721 176.600 -0.154 0.000 0.989 348 E CA 1.531 57.830 56.400 -0.169 0.000 0.800 348 E CB -0.140 29.482 29.700 -0.130 0.000 0.746 348 E HN 0.317 nan 8.360 nan 0.000 0.452 349 M N -0.390 119.095 119.600 -0.192 0.000 2.117 349 M HA -0.127 4.352 4.480 -0.002 0.000 0.262 349 M C 2.228 178.382 176.300 -0.244 0.000 1.065 349 M CA 1.368 56.560 55.300 -0.180 0.000 1.114 349 M CB -0.306 32.187 32.600 -0.178 0.000 1.361 349 M HN 0.159 nan 8.290 nan 0.000 0.408 350 I N 0.029 120.405 120.570 -0.325 0.000 2.226 350 I HA -0.327 3.841 4.170 -0.002 0.000 0.245 350 I C 2.587 178.469 176.117 -0.391 0.000 1.100 350 I CA 1.356 62.331 61.300 -0.542 0.000 1.374 350 I CB -0.466 37.210 38.000 -0.540 0.000 1.057 350 I HN 0.315 nan 8.210 nan 0.000 0.413 351 K N 0.710 120.974 120.400 -0.227 0.000 2.032 351 K HA -0.216 4.103 4.320 -0.002 0.000 0.209 351 K C 2.238 178.775 176.600 -0.105 0.000 1.048 351 K CA 1.542 57.748 56.287 -0.134 0.000 0.927 351 K CB 0.029 32.478 32.500 -0.086 0.000 0.712 351 K HN 0.129 nan 8.250 nan 0.000 0.441 352 M N 0.744 120.281 119.600 -0.104 0.000 2.229 352 M HA -0.110 4.369 4.480 -0.002 0.000 0.264 352 M C 1.998 178.258 176.300 -0.068 0.000 1.063 352 M CA 1.383 56.642 55.300 -0.068 0.000 1.114 352 M CB -0.745 31.822 32.600 -0.055 0.000 1.387 352 M HN 0.212 nan 8.290 nan 0.000 0.420 353 E N 1.115 121.244 120.200 -0.118 0.000 2.051 353 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 353 E C 1.829 178.420 176.600 -0.014 0.000 0.991 353 E CA 1.670 58.021 56.400 -0.081 0.000 0.799 353 E CB -0.029 29.565 29.700 -0.177 0.000 0.748 353 E HN 0.413 nan 8.360 nan 0.000 0.449 354 K N -0.310 120.064 120.400 -0.044 0.000 2.147 354 K HA -0.041 4.278 4.320 -0.002 0.000 0.205 354 K C 2.022 178.639 176.600 0.029 0.000 1.049 354 K CA 1.101 57.414 56.287 0.044 0.000 0.936 354 K CB -0.110 32.414 32.500 0.040 0.000 0.722 354 K HN 0.202 nan 8.250 nan 0.000 0.446 355 A N 1.281 124.101 122.820 0.000 0.000 2.123 355 A HA 0.211 4.530 4.320 -0.002 0.000 0.214 355 A C 1.091 178.680 177.584 0.009 0.000 1.152 355 A CA 0.382 52.422 52.037 0.004 0.000 0.728 355 A CB -0.127 18.869 19.000 -0.006 0.000 0.814 355 A HN 0.279 nan 8.150 nan 0.000 0.464 356 A N -0.159 122.667 122.820 0.010 0.000 2.366 356 A HA 0.611 4.930 4.320 -0.002 0.000 0.249 356 A C 0.909 178.505 177.584 0.021 0.000 1.084 356 A CA 0.117 52.162 52.037 0.014 0.000 0.794 356 A CB -0.164 18.845 19.000 0.015 0.000 1.034 356 A HN 1.160 nan 8.150 nan 0.000 0.491 357 A N 0.000 122.831 122.820 0.018 0.000 2.254 357 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 357 A CA 0.000 52.048 52.037 0.019 0.000 0.836 357 A CB 0.000 19.009 19.000 0.014 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486