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 3mde_1_A DATA FIRST_RESID 11 DATA SEQUENCE GFSFELTEQQ KEFQATARKF AREEIIPVAA EYDRTGEYPV PLLKRAWELG DATA SEQUENCE LMNTHIPESF GGLGLGIIDS CLITEELAYG CTGVQTAIEA NTLGQVPLII DATA SEQUENCE GGNYQQQKKY LGRMTEEPLM CAYCVTEPGA GSDVAGIKTK AEKKGDEYII DATA SEQUENCE NGQKMWITNG GKANWYFLLA RSDPDPKAPA SKAFTGFIVE ADTPGVQIGR DATA SEQUENCE KEINMGQRCS DTRGIVFEDV RVPKENVLTG EGAGFKIAMG TFDKTRPPVA DATA SEQUENCE AGAVGLAQRA LDEATKYALE RKTFGKLLAE HQGISFLLAD MAMKVELARL DATA SEQUENCE SYQRAAWEID SGRRNTYYAS IAKAYAADIA NQLATDAVQV FGGNGFNTEY DATA SEQUENCE PVEKLMRDAK IYQIYEGTAQ IQRIIIAREH IGRYK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.857 3.960 -0.171 0.000 0.244 11 G C 0.000 174.743 174.900 -0.261 0.000 0.946 11 G CA 0.000 45.008 45.100 -0.153 0.000 0.502 12 F N 0.829 120.681 119.950 -0.164 0.000 2.410 12 F HA 0.661 5.086 4.527 -0.170 0.000 0.334 12 F C 1.016 176.652 175.800 -0.274 0.000 1.134 12 F CA 0.525 58.352 58.000 -0.288 0.000 1.227 12 F CB 1.880 40.770 39.000 -0.183 0.000 1.194 12 F HN 0.389 nan 8.300 nan 0.000 0.571 13 S N 2.344 117.877 115.700 -0.279 0.000 2.562 13 S HA 0.492 4.859 4.470 -0.171 0.000 0.274 13 S C -0.887 173.427 174.600 -0.476 0.000 1.160 13 S CA -0.556 57.508 58.200 -0.225 0.000 0.933 13 S CB 0.196 63.309 63.200 -0.145 0.000 1.100 13 S HN 0.424 nan 8.310 nan 0.000 0.468 14 F N 1.704 121.639 119.950 -0.025 0.000 2.805 14 F HA 0.451 4.876 4.527 -0.169 0.000 0.317 14 F C 0.451 176.237 175.800 -0.023 0.000 1.146 14 F CA -0.427 57.549 58.000 -0.040 0.000 1.265 14 F CB 0.915 39.881 39.000 -0.058 0.000 0.992 14 F HN 0.454 nan 8.300 nan 0.000 0.511 15 E N 1.341 121.588 120.200 0.079 0.000 2.151 15 E HA 0.462 4.709 4.350 -0.171 0.000 0.275 15 E C -0.881 175.744 176.600 0.042 0.000 0.936 15 E CA -0.555 55.880 56.400 0.058 0.000 0.777 15 E CB 0.993 30.716 29.700 0.038 0.000 1.108 15 E HN 0.049 nan 8.360 nan 0.000 0.401 16 L N 3.267 124.520 121.223 0.050 0.000 2.439 16 L HA 0.276 4.513 4.340 -0.171 0.000 0.269 16 L C 0.580 177.468 176.870 0.030 0.000 1.179 16 L CA 0.301 55.171 54.840 0.050 0.000 0.828 16 L CB 0.882 42.975 42.059 0.056 0.000 1.106 16 L HN 0.738 nan 8.230 nan 0.000 0.467 17 T N -1.170 113.402 114.554 0.030 0.000 2.868 17 T HA 0.129 4.376 4.350 -0.171 0.000 0.292 17 T C 0.953 175.637 174.700 -0.027 0.000 1.028 17 T CA -0.652 61.452 62.100 0.006 0.000 1.059 17 T CB 0.709 69.586 68.868 0.015 0.000 0.991 17 T HN 0.545 nan 8.240 nan 0.000 0.531 18 E N 0.150 120.325 120.200 -0.043 0.000 2.204 18 E HA -0.160 4.088 4.350 -0.171 0.000 0.195 18 E C 1.995 178.512 176.600 -0.138 0.000 0.990 18 E CA 1.034 57.392 56.400 -0.070 0.000 0.821 18 E CB -0.166 29.499 29.700 -0.058 0.000 0.750 18 E HN 0.876 nan 8.360 nan 0.000 0.477 19 Q N 0.359 120.055 119.800 -0.174 0.000 2.083 19 Q HA -0.151 4.086 4.340 -0.171 0.000 0.198 19 Q C 1.979 177.644 176.000 -0.558 0.000 0.969 19 Q CA 1.137 56.719 55.803 -0.368 0.000 0.838 19 Q CB 0.113 28.691 28.738 -0.266 0.000 0.900 19 Q HN 0.297 nan 8.270 nan 0.000 0.436 20 Q N -0.060 119.619 119.800 -0.201 0.000 2.167 20 Q HA -0.135 4.102 4.340 -0.171 0.000 0.202 20 Q C 1.885 177.881 176.000 -0.007 0.000 0.970 20 Q CA 1.127 56.936 55.803 0.010 0.000 0.855 20 Q CB 0.149 28.961 28.738 0.123 0.000 0.911 20 Q HN 0.207 nan 8.270 nan 0.000 0.438 21 K N 0.663 121.026 120.400 -0.062 0.000 2.097 21 K HA -0.140 4.077 4.320 -0.171 0.000 0.205 21 K C 1.825 178.394 176.600 -0.051 0.000 1.050 21 K CA 1.145 57.413 56.287 -0.032 0.000 0.938 21 K CB 0.158 32.638 32.500 -0.034 0.000 0.718 21 K HN 0.207 nan 8.250 nan 0.000 0.442 22 E N -0.231 119.880 120.200 -0.148 0.000 2.046 22 E HA -0.137 4.110 4.350 -0.171 0.000 0.190 22 E C 1.835 178.400 176.600 -0.058 0.000 0.982 22 E CA 1.013 57.326 56.400 -0.145 0.000 0.800 22 E CB -0.109 29.445 29.700 -0.242 0.000 0.756 22 E HN 0.175 nan 8.360 nan 0.000 0.449 23 F N 1.710 121.668 119.950 0.014 0.000 2.120 23 F HA -0.240 4.184 4.527 -0.172 0.000 0.300 23 F C 2.603 178.417 175.800 0.023 0.000 1.095 23 F CA 1.348 59.356 58.000 0.013 0.000 1.249 23 F CB -0.984 38.026 39.000 0.016 0.000 0.995 23 F HN 0.070 nan 8.300 nan 0.000 0.480 24 Q N 0.334 120.255 119.800 0.201 0.000 2.061 24 Q HA -0.226 4.012 4.340 -0.171 0.000 0.204 24 Q C 2.400 178.455 176.000 0.093 0.000 0.984 24 Q CA 1.913 57.796 55.803 0.133 0.000 0.846 24 Q CB -0.329 28.468 28.738 0.099 0.000 0.902 24 Q HN 0.369 nan 8.270 nan 0.000 0.421 25 A N 0.023 122.882 122.820 0.066 0.000 1.883 25 A HA -0.207 4.010 4.320 -0.171 0.000 0.217 25 A C 2.255 179.884 177.584 0.074 0.000 1.186 25 A CA 2.078 54.145 52.037 0.049 0.000 0.624 25 A CB -1.156 17.859 19.000 0.026 0.000 0.822 25 A HN 0.529 nan 8.150 nan 0.000 0.444 26 T N 0.307 114.917 114.554 0.093 0.000 2.684 26 T HA -0.079 4.168 4.350 -0.171 0.000 0.267 26 T C 2.221 177.008 174.700 0.146 0.000 1.036 26 T CA 1.858 64.024 62.100 0.109 0.000 1.148 26 T CB -0.510 68.425 68.868 0.112 0.000 0.863 26 T HN 0.624 nan 8.240 nan 0.000 0.436 27 A N 1.344 124.253 122.820 0.148 0.000 1.902 27 A HA -0.084 4.133 4.320 -0.171 0.000 0.217 27 A C 2.292 179.986 177.584 0.183 0.000 1.181 27 A CA 1.801 53.945 52.037 0.179 0.000 0.623 27 A CB -0.566 18.517 19.000 0.139 0.000 0.818 27 A HN 0.423 nan 8.150 nan 0.000 0.443 28 R N -0.123 120.443 120.500 0.110 0.000 2.070 28 R HA -0.159 4.078 4.340 -0.171 0.000 0.233 28 R C 2.350 178.690 176.300 0.065 0.000 1.137 28 R CA 1.954 58.084 56.100 0.050 0.000 0.945 28 R CB -0.307 29.993 30.300 -0.001 0.000 0.845 28 R HN 0.528 nan 8.270 nan 0.000 0.430 29 K N -0.393 120.060 120.400 0.088 0.000 2.063 29 K HA -0.221 3.996 4.320 -0.171 0.000 0.208 29 K C 1.999 178.675 176.600 0.127 0.000 1.048 29 K CA 1.804 58.145 56.287 0.091 0.000 0.928 29 K CB -0.347 32.209 32.500 0.093 0.000 0.713 29 K HN 0.167 nan 8.250 nan 0.000 0.442 30 F N 1.356 121.328 119.950 0.038 0.000 2.069 30 F HA -0.164 4.260 4.527 -0.171 0.000 0.298 30 F C 2.068 177.898 175.800 0.050 0.000 1.113 30 F CA 1.683 59.708 58.000 0.042 0.000 1.214 30 F CB -0.790 38.234 39.000 0.040 0.000 0.978 30 F HN 0.109 nan 8.300 nan 0.000 0.474 31 A N 0.667 123.434 122.820 -0.089 0.000 1.902 31 A HA -0.175 4.042 4.320 -0.171 0.000 0.217 31 A C 2.345 179.882 177.584 -0.079 0.000 1.181 31 A CA 1.849 53.805 52.037 -0.135 0.000 0.623 31 A CB -0.614 18.427 19.000 0.069 0.000 0.818 31 A HN 0.521 nan 8.150 nan 0.000 0.443 32 R N -0.959 119.534 120.500 -0.012 0.000 2.173 32 R HA 0.069 4.306 4.340 -0.171 0.000 0.208 32 R C 1.743 178.038 176.300 -0.008 0.000 1.035 32 R CA 1.024 57.142 56.100 0.029 0.000 1.004 32 R CB -0.075 30.258 30.300 0.055 0.000 0.917 32 R HN 0.620 nan 8.270 nan 0.000 0.462 33 E N 0.409 120.590 120.200 -0.031 0.000 2.216 33 E HA -0.045 4.202 4.350 -0.171 0.000 0.192 33 E C 1.347 177.910 176.600 -0.062 0.000 0.973 33 E CA 0.633 57.021 56.400 -0.020 0.000 0.851 33 E CB 0.444 30.156 29.700 0.020 0.000 0.804 33 E HN 0.360 nan 8.360 nan 0.000 0.477 34 E N 0.068 120.159 120.200 -0.182 0.000 2.306 34 E HA 0.090 4.338 4.350 -0.171 0.000 0.201 34 E C 2.084 178.509 176.600 -0.292 0.000 0.874 34 E CA 0.050 56.304 56.400 -0.243 0.000 0.972 34 E CB 0.399 29.890 29.700 -0.348 0.000 0.957 34 E HN 0.120 nan 8.360 nan 0.000 0.492 35 I N 1.649 121.968 120.570 -0.418 0.000 2.162 35 I HA -0.203 3.864 4.170 -0.171 0.000 0.238 35 I C 2.515 178.569 176.117 -0.105 0.000 1.076 35 I CA 0.931 62.070 61.300 -0.269 0.000 1.353 35 I CB -0.228 37.601 38.000 -0.284 0.000 1.063 35 I HN 0.029 nan 8.210 nan 0.000 0.408 36 I N 1.140 121.664 120.570 -0.077 0.000 2.113 36 I HA -0.269 3.798 4.170 -0.171 0.000 0.242 36 I C -0.294 175.812 176.117 -0.018 0.000 1.064 36 I CA 1.941 63.224 61.300 -0.028 0.000 1.320 36 I CB -1.896 36.108 38.000 0.008 0.000 1.028 36 I HN 0.215 nan 8.210 nan 0.000 0.406 37 P HA -0.132 nan 4.420 nan 0.000 0.219 37 P C 1.434 178.735 177.300 0.001 0.000 1.146 37 P CA 1.309 64.404 63.100 -0.008 0.000 0.808 37 P CB -0.069 31.627 31.700 -0.008 0.000 0.779 38 V N -5.453 114.479 119.914 0.031 0.000 3.605 38 V HA 0.450 4.467 4.120 -0.171 0.000 0.284 38 V C 1.987 178.175 176.094 0.156 0.000 1.386 38 V CA 0.592 62.938 62.300 0.075 0.000 1.053 38 V CB -0.870 31.047 31.823 0.156 0.000 0.857 38 V HN -0.030 nan 8.190 nan 0.000 0.436 39 A N 1.666 124.552 122.820 0.110 0.000 1.892 39 A HA -0.104 4.114 4.320 -0.171 0.000 0.218 39 A C 2.498 180.133 177.584 0.085 0.000 1.188 39 A CA 2.881 54.981 52.037 0.104 0.000 0.631 39 A CB -1.103 17.906 19.000 0.016 0.000 0.822 39 A HN 1.125 nan 8.150 nan 0.000 0.447 40 A N -0.502 122.331 122.820 0.022 0.000 1.940 40 A HA -0.175 4.042 4.320 -0.171 0.000 0.219 40 A C 1.977 179.551 177.584 -0.017 0.000 1.176 40 A CA 2.235 54.265 52.037 -0.012 0.000 0.631 40 A CB -0.424 18.552 19.000 -0.041 0.000 0.814 40 A HN 0.607 nan 8.150 nan 0.000 0.446 41 E N -1.790 118.386 120.200 -0.040 0.000 2.371 41 E HA -0.048 4.199 4.350 -0.171 0.000 0.194 41 E C 1.305 177.814 176.600 -0.151 0.000 1.012 41 E CA 0.723 57.054 56.400 -0.115 0.000 0.860 41 E CB -0.372 29.220 29.700 -0.180 0.000 0.811 41 E HN 0.675 nan 8.360 nan 0.000 0.502 42 Y N -0.094 120.191 120.300 -0.025 0.000 2.420 42 Y HA 0.062 4.509 4.550 -0.172 0.000 0.292 42 Y C 1.789 177.681 175.900 -0.013 0.000 1.119 42 Y CA 1.287 59.378 58.100 -0.016 0.000 1.229 42 Y CB -0.047 38.401 38.460 -0.021 0.000 1.026 42 Y HN 0.204 nan 8.280 nan 0.000 0.554 43 D N -0.150 120.320 120.400 0.117 0.000 2.149 43 D HA -0.114 4.424 4.640 -0.171 0.000 0.201 43 D C 1.972 178.286 176.300 0.024 0.000 0.972 43 D CA 1.195 55.227 54.000 0.054 0.000 0.835 43 D CB 0.158 40.969 40.800 0.018 0.000 0.966 43 D HN 0.124 nan 8.370 nan 0.000 0.476 44 R N -0.650 119.852 120.500 0.002 0.000 2.062 44 R HA -0.006 4.231 4.340 -0.171 0.000 0.229 44 R C 2.502 178.797 176.300 -0.008 0.000 1.128 44 R CA 1.767 57.857 56.100 -0.017 0.000 0.960 44 R CB -0.506 29.772 30.300 -0.038 0.000 0.855 44 R HN 0.345 nan 8.270 nan 0.000 0.432 45 T N -3.253 111.296 114.554 -0.008 0.000 2.978 45 T HA 0.110 4.357 4.350 -0.171 0.000 0.262 45 T C 1.550 176.277 174.700 0.045 0.000 1.063 45 T CA 0.702 62.802 62.100 0.001 0.000 1.140 45 T CB 0.218 69.063 68.868 -0.039 0.000 0.886 45 T HN 0.396 nan 8.240 nan 0.000 0.470 46 G N 1.668 110.519 108.800 0.084 0.000 2.160 46 G HA2 -0.237 3.620 3.960 -0.171 0.000 0.251 46 G HA3 -0.237 3.620 3.960 -0.171 0.000 0.251 46 G C -0.258 174.740 174.900 0.163 0.000 1.008 46 G CA 0.185 45.353 45.100 0.114 0.000 0.724 46 G HN 0.715 nan 8.290 nan 0.000 0.514 47 E N -0.987 119.344 120.200 0.219 0.000 2.404 47 E HA 0.286 4.533 4.350 -0.171 0.000 0.261 47 E C 0.047 176.842 176.600 0.326 0.000 1.074 47 E CA -0.649 55.918 56.400 0.277 0.000 0.917 47 E CB 0.636 30.523 29.700 0.312 0.000 0.965 47 E HN 0.278 nan 8.360 nan 0.000 0.433 48 Y N 4.139 124.510 120.300 0.119 0.000 2.496 48 Y HA 0.067 4.514 4.550 -0.171 0.000 0.334 48 Y C -1.681 174.218 175.900 -0.002 0.000 1.080 48 Y CA -2.485 55.636 58.100 0.035 0.000 1.355 48 Y CB 0.719 39.193 38.460 0.022 0.000 1.193 48 Y HN 0.313 nan 8.280 nan 0.000 0.523 49 P HA -0.035 nan 4.420 nan 0.000 0.238 49 P C 0.938 178.008 177.300 -0.383 0.000 1.714 49 P CA 0.382 63.076 63.100 -0.677 0.000 0.908 49 P CB -0.119 31.031 31.700 -0.917 0.000 1.893 50 V N 2.471 122.296 119.914 -0.148 0.000 2.231 50 V HA -0.212 3.805 4.120 -0.171 0.000 0.250 50 V C -0.100 175.986 176.094 -0.013 0.000 1.058 50 V CA 2.674 64.957 62.300 -0.029 0.000 1.022 50 V CB -2.337 29.544 31.823 0.097 0.000 0.640 50 V HN 0.334 nan 8.190 nan 0.000 0.445 51 P HA -0.139 nan 4.420 nan 0.000 0.218 51 P C 1.872 179.222 177.300 0.083 0.000 1.148 51 P CA 1.497 64.640 63.100 0.073 0.000 0.822 51 P CB -0.061 31.708 31.700 0.115 0.000 0.784 52 L N -1.535 119.710 121.223 0.037 0.000 2.095 52 L HA -0.065 4.172 4.340 -0.171 0.000 0.204 52 L C 2.582 179.538 176.870 0.144 0.000 1.080 52 L CA 0.971 55.888 54.840 0.129 0.000 0.759 52 L CB -0.724 41.323 42.059 -0.021 0.000 0.914 52 L HN -0.086 nan 8.230 nan 0.000 0.439 53 L N -0.480 120.743 121.223 0.000 0.000 2.056 53 L HA -0.211 4.026 4.340 -0.171 0.000 0.207 53 L C 2.569 179.465 176.870 0.044 0.000 1.078 53 L CA 1.283 56.117 54.840 -0.009 0.000 0.749 53 L CB -0.502 41.495 42.059 -0.103 0.000 0.901 53 L HN 0.183 nan 8.230 nan 0.000 0.433 54 K N -0.290 120.133 120.400 0.038 0.000 2.032 54 K HA -0.164 4.053 4.320 -0.171 0.000 0.209 54 K C 2.379 179.061 176.600 0.138 0.000 1.048 54 K CA 1.228 57.557 56.287 0.070 0.000 0.927 54 K CB -0.109 32.416 32.500 0.042 0.000 0.712 54 K HN 0.158 nan 8.250 nan 0.000 0.441 55 R N 0.195 120.749 120.500 0.089 0.000 2.083 55 R HA -0.105 4.132 4.340 -0.171 0.000 0.237 55 R C 2.305 178.479 176.300 -0.210 0.000 1.137 55 R CA 1.436 57.547 56.100 0.017 0.000 0.951 55 R CB -0.511 29.881 30.300 0.153 0.000 0.851 55 R HN 0.226 nan 8.270 nan 0.000 0.434 56 A N -0.216 122.431 122.820 -0.288 0.000 1.933 56 A HA -0.202 4.015 4.320 -0.171 0.000 0.218 56 A C 1.953 179.457 177.584 -0.133 0.000 1.175 56 A CA 1.239 53.029 52.037 -0.412 0.000 0.628 56 A CB -0.775 18.101 19.000 -0.206 0.000 0.814 56 A HN 0.579 nan 8.150 nan 0.000 0.444 57 W N 0.845 122.048 121.300 -0.162 0.000 2.379 57 W HA -0.127 4.430 4.660 -0.172 0.000 0.307 57 W C 2.005 178.471 176.519 -0.089 0.000 1.200 57 W CA 1.882 59.169 57.345 -0.096 0.000 1.297 57 W CB -0.116 29.312 29.460 -0.054 0.000 1.140 57 W HN 0.463 nan 8.180 nan 0.000 0.507 58 E N -0.151 120.096 120.200 0.079 0.000 2.110 58 E HA -0.240 4.007 4.350 -0.171 0.000 0.193 58 E C 1.947 178.447 176.600 -0.167 0.000 0.988 58 E CA 1.253 57.614 56.400 -0.065 0.000 0.804 58 E CB -0.515 29.227 29.700 0.069 0.000 0.745 58 E HN 0.161 nan 8.360 nan 0.000 0.458 59 L N -0.427 120.691 121.223 -0.174 0.000 2.395 59 L HA 0.094 4.331 4.340 -0.171 0.000 0.218 59 L C 1.265 178.032 176.870 -0.172 0.000 1.130 59 L CA 1.488 56.221 54.840 -0.178 0.000 0.826 59 L CB -0.223 41.667 42.059 -0.282 0.000 0.941 59 L HN 0.274 nan 8.230 nan 0.000 0.451 60 G N -0.547 108.115 108.800 -0.230 0.000 2.171 60 G HA2 -0.254 3.603 3.960 -0.171 0.000 0.238 60 G HA3 -0.254 3.603 3.960 -0.171 0.000 0.238 60 G C 0.492 175.276 174.900 -0.192 0.000 1.039 60 G CA 0.351 45.311 45.100 -0.234 0.000 0.759 60 G HN 0.332 nan 8.290 nan 0.000 0.501 61 L N -0.821 120.296 121.223 -0.178 0.000 2.928 61 L HA 0.625 4.862 4.340 -0.171 0.000 0.246 61 L C 0.738 177.556 176.870 -0.087 0.000 1.239 61 L CA 0.001 54.758 54.840 -0.138 0.000 1.035 61 L CB 0.286 42.258 42.059 -0.146 0.000 1.360 61 L HN 0.396 nan 8.230 nan 0.000 0.529 62 M N -0.103 119.454 119.600 -0.072 0.000 2.520 62 M HA 0.287 4.664 4.480 -0.171 0.000 0.283 62 M C -0.548 175.758 176.300 0.010 0.000 1.237 62 M CA -0.318 54.986 55.300 0.006 0.000 0.885 62 M CB 2.128 34.788 32.600 0.100 0.000 1.727 62 M HN 0.190 nan 8.290 nan 0.000 0.468 63 N N -0.205 118.522 118.700 0.045 0.000 2.714 63 N HA -0.191 4.446 4.740 -0.171 0.000 0.250 63 N C 0.229 175.758 175.510 0.030 0.000 1.117 63 N CA 0.814 53.904 53.050 0.066 0.000 0.719 63 N CB -1.279 37.281 38.487 0.122 0.000 1.081 63 N HN 0.682 nan 8.380 nan 0.000 0.557 64 T N -0.978 113.571 114.554 -0.008 0.000 2.849 64 T HA -0.185 4.062 4.350 -0.171 0.000 0.270 64 T C 1.355 176.076 174.700 0.034 0.000 1.066 64 T CA 1.309 63.376 62.100 -0.055 0.000 1.130 64 T CB -0.209 68.592 68.868 -0.112 0.000 0.864 64 T HN 0.434 nan 8.240 nan 0.000 0.481 65 H N -0.112 118.934 119.070 -0.040 0.000 2.553 65 H HA 0.355 4.809 4.556 -0.171 0.000 0.265 65 H C 0.392 175.734 175.328 0.022 0.000 0.964 65 H CA -0.433 55.605 56.048 -0.017 0.000 1.156 65 H CB -0.274 29.476 29.762 -0.020 0.000 1.411 65 H HN 0.313 nan 8.280 nan 0.000 0.558 66 I N 3.125 123.720 120.570 0.043 0.000 2.598 66 I HA 0.060 4.127 4.170 -0.171 0.000 0.284 66 I C -1.970 174.174 176.117 0.045 0.000 1.140 66 I CA -1.730 59.602 61.300 0.055 0.000 1.420 66 I CB 0.759 38.824 38.000 0.109 0.000 1.387 66 I HN 0.080 nan 8.210 nan 0.000 0.553 67 P HA 0.012 nan 4.420 nan 0.000 0.269 67 P C 0.337 177.658 177.300 0.036 0.000 1.217 67 P CA -0.118 63.014 63.100 0.053 0.000 0.783 67 P CB 0.513 32.277 31.700 0.107 0.000 0.898 68 E N 0.395 120.571 120.200 -0.040 0.000 2.118 68 E HA -0.146 4.101 4.350 -0.171 0.000 0.195 68 E C 1.774 178.292 176.600 -0.136 0.000 0.992 68 E CA 1.369 57.732 56.400 -0.061 0.000 0.804 68 E CB -0.459 29.207 29.700 -0.056 0.000 0.741 68 E HN 0.416 nan 8.360 nan 0.000 0.458 69 S N 0.706 116.229 115.700 -0.295 0.000 2.402 69 S HA -0.152 4.215 4.470 -0.171 0.000 0.233 69 S C 1.078 175.310 174.600 -0.614 0.000 1.030 69 S CA 1.186 59.061 58.200 -0.541 0.000 1.003 69 S CB -0.197 62.467 63.200 -0.892 0.000 0.813 69 S HN 0.226 nan 8.310 nan 0.000 0.477 70 F N 0.417 120.368 119.950 0.002 0.000 2.750 70 F HA 0.477 4.901 4.527 -0.172 0.000 0.297 70 F C 1.495 177.294 175.800 -0.002 0.000 1.138 70 F CA -0.366 57.622 58.000 -0.019 0.000 1.346 70 F CB -0.249 38.723 39.000 -0.047 0.000 0.965 70 F HN 0.177 nan 8.300 nan 0.000 0.514 71 G N 0.250 109.094 108.800 0.072 0.000 2.148 71 G HA2 -0.194 3.663 3.960 -0.171 0.000 0.254 71 G HA3 -0.194 3.663 3.960 -0.171 0.000 0.254 71 G C 0.703 175.621 174.900 0.030 0.000 0.981 71 G CA -0.105 45.022 45.100 0.044 0.000 0.670 71 G HN 0.819 nan 8.290 nan 0.000 0.528 72 G N -1.476 107.353 108.800 0.048 0.000 2.543 72 G HA2 0.602 4.459 3.960 -0.171 0.000 0.290 72 G HA3 0.602 4.459 3.960 -0.171 0.000 0.290 72 G C 0.851 175.744 174.900 -0.013 0.000 1.310 72 G CA -0.329 44.785 45.100 0.023 0.000 1.025 72 G HN 0.351 nan 8.290 nan 0.000 0.502 73 L N 0.330 121.535 121.223 -0.031 0.000 2.375 73 L HA 0.259 4.496 4.340 -0.171 0.000 0.215 73 L C 2.289 179.148 176.870 -0.018 0.000 1.108 73 L CA 1.184 56.001 54.840 -0.037 0.000 0.830 73 L CB -0.502 41.497 42.059 -0.100 0.000 0.959 73 L HN 0.956 nan 8.230 nan 0.000 0.457 74 G N 0.472 109.259 108.800 -0.021 0.000 2.323 74 G HA2 -0.278 3.579 3.960 -0.171 0.000 0.292 74 G HA3 -0.278 3.579 3.960 -0.171 0.000 0.292 74 G C 0.144 175.045 174.900 0.003 0.000 1.040 74 G CA 0.102 45.184 45.100 -0.030 0.000 0.942 74 G HN 0.135 nan 8.290 nan 0.000 0.506 75 L N 0.018 121.252 121.223 0.019 0.000 2.466 75 L HA 0.696 4.933 4.340 -0.171 0.000 0.257 75 L C 1.443 178.418 176.870 0.174 0.000 1.189 75 L CA 0.809 55.676 54.840 0.045 0.000 0.813 75 L CB 0.622 42.623 42.059 -0.095 0.000 1.118 75 L HN 0.293 nan 8.230 nan 0.000 0.471 76 G N 0.834 109.714 108.800 0.133 0.000 2.531 76 G HA2 0.370 4.227 3.960 -0.171 0.000 0.313 76 G HA3 0.370 4.227 3.960 -0.171 0.000 0.313 76 G C 0.870 175.794 174.900 0.040 0.000 1.238 76 G CA -0.583 44.604 45.100 0.145 0.000 0.994 76 G HN 0.492 nan 8.290 nan 0.000 0.493 77 I N -0.001 120.555 120.570 -0.024 0.000 2.394 77 I HA -0.085 3.982 4.170 -0.171 0.000 0.251 77 I C 2.640 178.766 176.117 0.015 0.000 1.136 77 I CA 0.909 62.161 61.300 -0.081 0.000 1.425 77 I CB -0.847 37.101 38.000 -0.087 0.000 1.079 77 I HN 0.432 nan 8.210 nan 0.000 0.425 78 I N 0.837 121.453 120.570 0.077 0.000 2.226 78 I HA -0.296 3.771 4.170 -0.171 0.000 0.245 78 I C 2.218 178.412 176.117 0.129 0.000 1.100 78 I CA 1.338 62.723 61.300 0.143 0.000 1.374 78 I CB -0.369 37.734 38.000 0.171 0.000 1.057 78 I HN 0.236 nan 8.210 nan 0.000 0.413 79 D N 0.573 121.029 120.400 0.094 0.000 2.084 79 D HA -0.136 4.401 4.640 -0.171 0.000 0.194 79 D C 2.334 178.633 176.300 -0.001 0.000 0.990 79 D CA 1.478 55.519 54.000 0.069 0.000 0.826 79 D CB -0.222 40.591 40.800 0.022 0.000 0.971 79 D HN 0.213 nan 8.370 nan 0.000 0.453 80 S N 0.493 116.168 115.700 -0.042 0.000 2.365 80 S HA -0.172 4.196 4.470 -0.171 0.000 0.225 80 S C 2.382 176.941 174.600 -0.069 0.000 1.039 80 S CA 0.894 59.048 58.200 -0.077 0.000 1.033 80 S CB -0.445 62.684 63.200 -0.117 0.000 0.887 80 S HN 0.366 nan 8.310 nan 0.000 0.447 81 C N 0.922 120.186 119.300 -0.061 0.000 2.436 81 C HA -0.009 4.349 4.460 -0.171 0.000 0.277 81 C C 2.487 177.434 174.990 -0.072 0.000 1.241 81 C CA 0.342 59.266 59.018 -0.156 0.000 1.721 81 C CB -1.430 26.234 27.740 -0.126 0.000 2.043 81 C HN 0.427 nan 8.230 nan 0.000 0.472 82 L N 0.691 121.965 121.223 0.085 0.000 2.013 82 L HA -0.163 4.074 4.340 -0.171 0.000 0.212 82 L C 2.266 179.191 176.870 0.092 0.000 1.073 82 L CA 1.822 56.748 54.840 0.143 0.000 0.753 82 L CB -0.766 41.399 42.059 0.176 0.000 0.890 82 L HN 0.356 nan 8.230 nan 0.000 0.432 83 I N -1.926 118.677 120.570 0.054 0.000 2.163 83 I HA -0.303 3.764 4.170 -0.171 0.000 0.240 83 I C 2.297 178.436 176.117 0.037 0.000 1.081 83 I CA 1.560 62.887 61.300 0.045 0.000 1.353 83 I CB -0.694 37.301 38.000 -0.009 0.000 1.054 83 I HN 0.211 nan 8.210 nan 0.000 0.407 84 T N 0.118 114.668 114.554 -0.006 0.000 2.699 84 T HA -0.283 3.964 4.350 -0.171 0.000 0.268 84 T C 1.828 176.531 174.700 0.005 0.000 1.036 84 T CA 1.802 63.894 62.100 -0.013 0.000 1.147 84 T CB -0.307 68.517 68.868 -0.072 0.000 0.862 84 T HN 0.390 nan 8.240 nan 0.000 0.446 85 E N 0.155 120.344 120.200 -0.018 0.000 2.118 85 E HA -0.186 4.061 4.350 -0.171 0.000 0.195 85 E C 2.157 178.815 176.600 0.098 0.000 0.992 85 E CA 0.974 57.394 56.400 0.033 0.000 0.804 85 E CB 0.097 29.849 29.700 0.088 0.000 0.741 85 E HN 0.376 nan 8.360 nan 0.000 0.458 86 E N 0.261 120.514 120.200 0.089 0.000 2.072 86 E HA -0.151 4.096 4.350 -0.171 0.000 0.191 86 E C 2.129 178.815 176.600 0.144 0.000 0.985 86 E CA 0.482 56.939 56.400 0.095 0.000 0.801 86 E CB -0.181 29.568 29.700 0.082 0.000 0.750 86 E HN 0.225 nan 8.360 nan 0.000 0.452 87 L N 0.926 122.231 121.223 0.136 0.000 2.027 87 L HA -0.063 4.175 4.340 -0.171 0.000 0.206 87 L C 2.354 179.301 176.870 0.128 0.000 1.074 87 L CA 1.771 56.699 54.840 0.146 0.000 0.745 87 L CB -1.272 40.870 42.059 0.139 0.000 0.898 87 L HN 0.037 nan 8.230 nan 0.000 0.433 88 A N -1.769 121.122 122.820 0.118 0.000 1.978 88 A HA -0.312 3.905 4.320 -0.171 0.000 0.220 88 A C 2.311 179.959 177.584 0.106 0.000 1.170 88 A CA 1.688 53.788 52.037 0.104 0.000 0.636 88 A CB -1.089 17.958 19.000 0.079 0.000 0.810 88 A HN 0.533 nan 8.150 nan 0.000 0.448 89 Y N 0.697 121.010 120.300 0.021 0.000 2.207 89 Y HA -0.087 4.360 4.550 -0.173 0.000 0.287 89 Y C 2.323 178.227 175.900 0.007 0.000 1.156 89 Y CA 1.403 59.514 58.100 0.017 0.000 1.182 89 Y CB -0.536 37.940 38.460 0.026 0.000 0.979 89 Y HN 0.240 nan 8.280 nan 0.000 0.521 90 G N -1.281 107.601 108.800 0.137 0.000 2.454 90 G HA2 -0.122 3.735 3.960 -0.171 0.000 0.214 90 G HA3 -0.122 3.735 3.960 -0.171 0.000 0.214 90 G C -0.354 174.529 174.900 -0.029 0.000 1.217 90 G CA 0.852 45.975 45.100 0.037 0.000 0.799 90 G HN 0.413 nan 8.290 nan 0.000 0.538 91 C N 0.031 119.328 119.300 -0.004 0.000 2.947 91 C HA 0.514 4.871 4.460 -0.171 0.000 0.401 91 C C 1.254 176.262 174.990 0.029 0.000 1.019 91 C CA 0.094 59.109 59.018 -0.006 0.000 1.230 91 C CB 0.668 28.394 27.740 -0.023 0.000 1.644 91 C HN 0.568 nan 8.230 nan 0.000 0.523 92 T N 1.390 115.979 114.554 0.058 0.000 3.100 92 T HA 0.154 4.401 4.350 -0.171 0.000 0.253 92 T C 1.559 176.306 174.700 0.079 0.000 1.118 92 T CA 1.304 63.475 62.100 0.119 0.000 1.058 92 T CB 0.109 69.130 68.868 0.253 0.000 0.953 92 T HN 1.079 nan 8.240 nan 0.000 0.515 93 G N 1.523 110.343 108.800 0.033 0.000 2.404 93 G HA2 -0.079 3.778 3.960 -0.171 0.000 0.214 93 G HA3 -0.079 3.778 3.960 -0.171 0.000 0.214 93 G C 1.498 176.386 174.900 -0.020 0.000 1.189 93 G CA 0.835 45.941 45.100 0.010 0.000 0.789 93 G HN 0.452 nan 8.290 nan 0.000 0.533 94 V N 0.805 120.687 119.914 -0.052 0.000 2.358 94 V HA -0.187 3.830 4.120 -0.171 0.000 0.246 94 V C 2.802 178.878 176.094 -0.030 0.000 1.047 94 V CA 2.040 64.282 62.300 -0.096 0.000 1.035 94 V CB -0.331 31.421 31.823 -0.118 0.000 0.658 94 V HN 0.420 nan 8.190 nan 0.000 0.452 95 Q N 0.146 119.959 119.800 0.022 0.000 2.124 95 Q HA -0.222 4.015 4.340 -0.171 0.000 0.202 95 Q C 2.199 178.225 176.000 0.044 0.000 0.977 95 Q CA 2.405 58.239 55.803 0.052 0.000 0.850 95 Q CB -0.423 28.364 28.738 0.081 0.000 0.901 95 Q HN 0.597 nan 8.270 nan 0.000 0.429 96 T N 1.126 115.714 114.554 0.056 0.000 2.833 96 T HA -0.091 4.156 4.350 -0.171 0.000 0.269 96 T C 1.774 176.495 174.700 0.035 0.000 1.054 96 T CA 1.346 63.477 62.100 0.052 0.000 1.135 96 T CB -0.320 68.607 68.868 0.098 0.000 0.869 96 T HN 0.487 nan 8.240 nan 0.000 0.466 97 A N 1.145 123.981 122.820 0.025 0.000 1.877 97 A HA -0.047 4.170 4.320 -0.171 0.000 0.216 97 A C 2.259 179.857 177.584 0.023 0.000 1.186 97 A CA 1.285 53.343 52.037 0.034 0.000 0.620 97 A CB -0.740 18.215 19.000 -0.075 0.000 0.822 97 A HN 0.525 nan 8.150 nan 0.000 0.443 98 I N -0.605 119.968 120.570 0.004 0.000 2.179 98 I HA -0.205 3.862 4.170 -0.171 0.000 0.242 98 I C 2.470 178.587 176.117 -0.000 0.000 1.088 98 I CA 1.315 62.620 61.300 0.010 0.000 1.357 98 I CB -0.333 37.679 38.000 0.020 0.000 1.051 98 I HN 0.260 nan 8.210 nan 0.000 0.409 99 E N 0.862 121.056 120.200 -0.011 0.000 2.150 99 E HA -0.157 4.091 4.350 -0.171 0.000 0.193 99 E C 2.269 178.833 176.600 -0.061 0.000 0.985 99 E CA 1.231 57.606 56.400 -0.042 0.000 0.814 99 E CB -0.294 29.372 29.700 -0.056 0.000 0.752 99 E HN 0.473 nan 8.360 nan 0.000 0.466 100 A N 1.373 124.169 122.820 -0.040 0.000 1.978 100 A HA -0.235 3.982 4.320 -0.171 0.000 0.220 100 A C 2.006 179.569 177.584 -0.036 0.000 1.170 100 A CA 1.705 53.723 52.037 -0.031 0.000 0.636 100 A CB -0.537 18.476 19.000 0.020 0.000 0.810 100 A HN 0.166 nan 8.150 nan 0.000 0.448 101 N N -0.439 118.241 118.700 -0.033 0.000 2.058 101 N HA -0.097 4.540 4.740 -0.171 0.000 0.191 101 N C 1.716 177.209 175.510 -0.028 0.000 1.037 101 N CA 2.036 55.058 53.050 -0.046 0.000 0.848 101 N CB -0.633 37.847 38.487 -0.011 0.000 1.021 101 N HN 0.420 nan 8.380 nan 0.000 0.422 102 T N 0.824 115.362 114.554 -0.025 0.000 2.881 102 T HA -0.083 4.164 4.350 -0.171 0.000 0.270 102 T C 1.759 176.418 174.700 -0.069 0.000 1.068 102 T CA 0.485 62.571 62.100 -0.023 0.000 1.131 102 T CB -0.225 68.615 68.868 -0.047 0.000 0.871 102 T HN 0.092 nan 8.240 nan 0.000 0.479 103 L N 1.251 122.401 121.223 -0.121 0.000 2.056 103 L HA 0.192 4.429 4.340 -0.171 0.000 0.207 103 L C 2.473 179.254 176.870 -0.149 0.000 1.078 103 L CA 1.826 56.516 54.840 -0.250 0.000 0.749 103 L CB -1.044 40.841 42.059 -0.289 0.000 0.901 103 L HN 0.264 nan 8.230 nan 0.000 0.433 104 G N -1.896 106.920 108.800 0.027 0.000 2.511 104 G HA2 -0.136 3.721 3.960 -0.171 0.000 0.217 104 G HA3 -0.136 3.721 3.960 -0.171 0.000 0.217 104 G C 1.405 176.479 174.900 0.290 0.000 1.133 104 G CA 0.404 45.623 45.100 0.198 0.000 0.792 104 G HN 0.502 nan 8.290 nan 0.000 0.539 105 Q N -0.196 119.722 119.800 0.197 0.000 2.062 105 Q HA 0.038 4.275 4.340 -0.171 0.000 0.196 105 Q C 2.781 178.845 176.000 0.106 0.000 0.967 105 Q CA 0.759 56.713 55.803 0.251 0.000 0.832 105 Q CB -0.152 28.700 28.738 0.189 0.000 0.899 105 Q HN 0.294 nan 8.270 nan 0.000 0.442 106 V N 1.868 121.798 119.914 0.027 0.000 2.250 106 V HA -0.258 3.759 4.120 -0.171 0.000 0.250 106 V C -0.861 175.180 176.094 -0.088 0.000 1.060 106 V CA 2.342 64.632 62.300 -0.016 0.000 1.030 106 V CB -1.499 30.274 31.823 -0.082 0.000 0.643 106 V HN 0.275 nan 8.190 nan 0.000 0.445 107 P HA -0.174 nan 4.420 nan 0.000 0.216 107 P C 1.846 179.062 177.300 -0.139 0.000 1.154 107 P CA 1.312 64.229 63.100 -0.305 0.000 0.865 107 P CB -0.081 31.138 31.700 -0.802 0.000 0.789 108 L N -1.108 120.069 121.223 -0.077 0.000 2.056 108 L HA -0.090 4.148 4.340 -0.171 0.000 0.207 108 L C 2.256 179.083 176.870 -0.072 0.000 1.078 108 L CA 1.635 56.434 54.840 -0.068 0.000 0.749 108 L CB -1.253 40.765 42.059 -0.068 0.000 0.901 108 L HN -0.094 nan 8.230 nan 0.000 0.433 109 I N -0.532 120.010 120.570 -0.046 0.000 2.252 109 I HA -0.260 3.807 4.170 -0.171 0.000 0.245 109 I C 2.200 178.307 176.117 -0.016 0.000 1.102 109 I CA 1.579 62.861 61.300 -0.031 0.000 1.385 109 I CB -0.131 37.858 38.000 -0.019 0.000 1.064 109 I HN 0.312 nan 8.210 nan 0.000 0.414 110 I N -2.839 117.716 120.570 -0.025 0.000 3.427 110 I HA 0.262 4.329 4.170 -0.171 0.000 0.288 110 I C 1.632 177.738 176.117 -0.019 0.000 1.249 110 I CA 0.875 62.165 61.300 -0.018 0.000 1.421 110 I CB -0.078 37.906 38.000 -0.026 0.000 1.086 110 I HN 0.057 nan 8.210 nan 0.000 0.448 111 G N 0.918 109.700 108.800 -0.029 0.000 3.651 111 G HA2 0.475 4.332 3.960 -0.171 0.000 0.267 111 G HA3 0.475 4.332 3.960 -0.171 0.000 0.267 111 G C 0.419 175.309 174.900 -0.017 0.000 1.009 111 G CA 0.249 45.338 45.100 -0.019 0.000 0.866 111 G HN 0.481 nan 8.290 nan 0.000 0.488 112 G N 0.533 109.318 108.800 -0.025 0.000 2.461 112 G HA2 0.478 4.335 3.960 -0.171 0.000 0.329 112 G HA3 0.478 4.335 3.960 -0.171 0.000 0.329 112 G C -0.128 174.771 174.900 -0.002 0.000 1.170 112 G CA -0.618 44.462 45.100 -0.033 0.000 0.935 112 G HN 0.349 nan 8.290 nan 0.000 0.492 113 N N -1.420 117.284 118.700 0.008 0.000 2.448 113 N HA 0.152 4.789 4.740 -0.171 0.000 0.274 113 N C 0.885 176.448 175.510 0.089 0.000 1.239 113 N CA -0.865 52.224 53.050 0.066 0.000 0.982 113 N CB 0.521 39.050 38.487 0.070 0.000 1.199 113 N HN 0.468 nan 8.380 nan 0.000 0.576 114 Y N -0.503 119.832 120.300 0.059 0.000 2.181 114 Y HA -0.192 4.255 4.550 -0.171 0.000 0.288 114 Y C 2.012 177.956 175.900 0.074 0.000 1.146 114 Y CA 1.877 60.056 58.100 0.131 0.000 1.164 114 Y CB -0.165 38.378 38.460 0.139 0.000 0.982 114 Y HN 0.588 nan 8.280 nan 0.000 0.515 115 Q N 0.173 120.008 119.800 0.059 0.000 2.050 115 Q HA -0.228 4.009 4.340 -0.171 0.000 0.202 115 Q C 2.313 178.217 176.000 -0.160 0.000 0.980 115 Q CA 2.240 58.014 55.803 -0.048 0.000 0.840 115 Q CB -0.287 28.473 28.738 0.035 0.000 0.898 115 Q HN 0.588 nan 8.270 nan 0.000 0.424 116 Q N 0.062 119.799 119.800 -0.105 0.000 2.020 116 Q HA -0.213 4.024 4.340 -0.171 0.000 0.202 116 Q C 2.232 178.095 176.000 -0.228 0.000 0.982 116 Q CA 1.563 57.317 55.803 -0.081 0.000 0.838 116 Q CB -0.074 28.646 28.738 -0.030 0.000 0.899 116 Q HN 0.462 nan 8.270 nan 0.000 0.423 117 Q N 0.626 120.191 119.800 -0.392 0.000 2.050 117 Q HA -0.198 4.039 4.340 -0.171 0.000 0.202 117 Q C 2.123 177.520 176.000 -1.006 0.000 0.980 117 Q CA 1.266 56.603 55.803 -0.777 0.000 0.840 117 Q CB -0.268 27.812 28.738 -1.097 0.000 0.898 117 Q HN 0.238 nan 8.270 nan 0.000 0.424 118 K N 1.532 121.418 120.400 -0.856 0.000 2.044 118 K HA -0.253 3.964 4.320 -0.171 0.000 0.210 118 K C 2.113 178.522 176.600 -0.319 0.000 1.049 118 K CA 1.730 57.760 56.287 -0.430 0.000 0.927 118 K CB -0.074 32.182 32.500 -0.406 0.000 0.713 118 K HN 0.004 nan 8.250 nan 0.000 0.443 119 K N -0.761 119.406 120.400 -0.389 0.000 1.984 119 K HA -0.153 4.064 4.320 -0.171 0.000 0.209 119 K C 2.089 178.355 176.600 -0.556 0.000 1.046 119 K CA 1.627 57.622 56.287 -0.487 0.000 0.934 119 K CB -0.159 31.923 32.500 -0.697 0.000 0.717 119 K HN 0.174 nan 8.250 nan 0.000 0.438 120 Y N -0.041 120.041 120.300 -0.364 0.000 2.365 120 Y HA -0.021 4.426 4.550 -0.171 0.000 0.293 120 Y C 1.874 177.641 175.900 -0.222 0.000 1.119 120 Y CA 0.314 58.114 58.100 -0.500 0.000 1.203 120 Y CB 0.031 37.886 38.460 -1.007 0.000 1.026 120 Y HN 0.033 nan 8.280 nan 0.000 0.549 121 L N -0.787 120.357 121.223 -0.133 0.000 2.162 121 L HA 0.094 4.332 4.340 -0.171 0.000 0.205 121 L C 2.533 179.426 176.870 0.038 0.000 1.086 121 L CA 1.599 56.418 54.840 -0.036 0.000 0.778 121 L CB -1.319 40.581 42.059 -0.265 0.000 0.928 121 L HN 0.218 nan 8.230 nan 0.000 0.446 122 G N 0.290 109.067 108.800 -0.039 0.000 2.442 122 G HA2 -0.302 3.555 3.960 -0.171 0.000 0.219 122 G HA3 -0.302 3.555 3.960 -0.171 0.000 0.219 122 G C 1.654 176.613 174.900 0.098 0.000 1.141 122 G CA 1.014 46.153 45.100 0.064 0.000 0.763 122 G HN 0.503 nan 8.290 nan 0.000 0.554 123 R N -0.411 120.139 120.500 0.083 0.000 2.092 123 R HA 0.051 4.288 4.340 -0.171 0.000 0.231 123 R C 2.267 178.680 176.300 0.189 0.000 1.119 123 R CA 1.447 57.619 56.100 0.121 0.000 0.970 123 R CB -0.526 29.845 30.300 0.117 0.000 0.864 123 R HN 0.233 nan 8.270 nan 0.000 0.440 124 M N 0.907 120.654 119.600 0.245 0.000 2.358 124 M HA -0.033 4.344 4.480 -0.171 0.000 0.264 124 M C 1.457 177.997 176.300 0.398 0.000 1.064 124 M CA 1.371 56.840 55.300 0.281 0.000 1.093 124 M CB -0.885 31.889 32.600 0.290 0.000 1.401 124 M HN 0.141 nan 8.290 nan 0.000 0.440 125 T N 0.065 114.814 114.554 0.325 0.000 3.065 125 T HA 0.027 4.274 4.350 -0.171 0.000 0.252 125 T C 1.696 176.636 174.700 0.399 0.000 1.099 125 T CA 0.628 62.914 62.100 0.311 0.000 1.063 125 T CB 0.343 69.315 68.868 0.173 0.000 0.948 125 T HN 0.429 nan 8.240 nan 0.000 0.506 126 E N 0.513 120.938 120.200 0.376 0.000 2.099 126 E HA 0.089 4.337 4.350 -0.171 0.000 0.191 126 E C 0.165 176.978 176.600 0.355 0.000 0.962 126 E CA 0.569 57.164 56.400 0.325 0.000 0.826 126 E CB 0.485 30.284 29.700 0.165 0.000 0.788 126 E HN 0.478 nan 8.360 nan 0.000 0.461 127 E N 0.042 120.309 120.200 0.111 0.000 2.312 127 E HA 0.211 4.458 4.350 -0.171 0.000 0.267 127 E C -2.549 173.574 176.600 -0.794 0.000 0.894 127 E CA -2.215 53.968 56.400 -0.361 0.000 0.773 127 E CB 1.571 31.150 29.700 -0.202 0.000 1.241 127 E HN -0.164 nan 8.360 nan 0.000 0.432 128 P HA 0.031 nan 4.420 nan 0.000 0.249 128 P C -0.793 176.212 177.300 -0.492 0.000 1.686 128 P CA -0.059 62.295 63.100 -1.243 0.000 0.873 128 P CB -0.203 30.905 31.700 -0.987 0.000 1.828 129 L N 0.447 121.481 121.223 -0.315 0.000 2.464 129 L HA 0.259 4.496 4.340 -0.171 0.000 0.264 129 L C 0.818 177.620 176.870 -0.113 0.000 1.199 129 L CA 0.632 55.383 54.840 -0.148 0.000 0.818 129 L CB -0.103 41.920 42.059 -0.060 0.000 1.102 129 L HN 0.096 nan 8.230 nan 0.000 0.473 130 M N 2.056 121.579 119.600 -0.130 0.000 2.716 130 M HA 0.572 4.949 4.480 -0.171 0.000 0.307 130 M C -0.294 175.802 176.300 -0.340 0.000 1.223 130 M CA -0.545 54.668 55.300 -0.145 0.000 0.871 130 M CB 1.499 34.075 32.600 -0.040 0.000 1.739 130 M HN 0.762 nan 8.290 nan 0.000 0.475 131 C N -0.879 118.185 119.300 -0.394 0.000 3.285 131 C HA 1.071 5.428 4.460 -0.171 0.000 0.320 131 C C -0.693 174.122 174.990 -0.292 0.000 1.411 131 C CA -0.773 57.834 59.018 -0.685 0.000 1.429 131 C CB 1.413 28.279 27.740 -1.457 0.000 1.812 131 C HN 1.151 nan 8.230 nan 0.000 0.454 132 A N -0.172 122.559 122.820 -0.149 0.000 2.556 132 A HA 0.781 4.998 4.320 -0.171 0.000 0.294 132 A C -1.983 175.783 177.584 0.302 0.000 1.091 132 A CA -0.408 51.717 52.037 0.146 0.000 0.704 132 A CB 1.196 20.366 19.000 0.285 0.000 1.300 132 A HN 1.531 nan 8.150 nan 0.000 0.406 133 Y N 0.673 121.070 120.300 0.163 0.000 2.369 133 Y HA 0.485 4.933 4.550 -0.171 0.000 0.337 133 Y C -0.575 175.449 175.900 0.207 0.000 0.961 133 Y CA -0.621 57.623 58.100 0.239 0.000 1.186 133 Y CB 1.209 39.751 38.460 0.137 0.000 1.139 133 Y HN 0.646 nan 8.280 nan 0.000 0.494 134 C N 7.209 126.515 119.300 0.010 0.000 2.170 134 C HA 0.383 4.740 4.460 -0.171 0.000 0.339 134 C C 1.008 175.876 174.990 -0.203 0.000 1.056 134 C CA -0.526 58.438 59.018 -0.089 0.000 1.535 134 C CB -1.173 26.480 27.740 -0.146 0.000 1.785 134 C HN 0.932 nan 8.230 nan 0.000 0.440 135 V N 1.562 121.409 119.914 -0.112 0.000 2.840 135 V HA 0.052 4.069 4.120 -0.171 0.000 0.234 135 V C 1.311 177.410 176.094 0.010 0.000 1.159 135 V CA 0.913 63.163 62.300 -0.083 0.000 1.194 135 V CB -0.506 31.306 31.823 -0.018 0.000 0.971 135 V HN 0.680 nan 8.190 nan 0.000 0.494 136 T N 2.596 117.206 114.554 0.092 0.000 2.934 136 T HA 0.174 4.421 4.350 -0.171 0.000 0.306 136 T C -0.169 174.578 174.700 0.078 0.000 1.042 136 T CA 0.639 62.812 62.100 0.122 0.000 1.145 136 T CB 0.222 69.221 68.868 0.219 0.000 0.982 136 T HN 0.438 nan 8.240 nan 0.000 0.544 137 E N 3.066 123.310 120.200 0.072 0.000 2.378 137 E HA 0.260 4.507 4.350 -0.171 0.000 0.265 137 E C -1.823 174.797 176.600 0.033 0.000 0.932 137 E CA -2.397 54.022 56.400 0.032 0.000 0.795 137 E CB 1.382 31.102 29.700 0.033 0.000 1.296 137 E HN 0.208 nan 8.360 nan 0.000 0.438 138 P HA -0.145 nan 4.420 nan 0.000 0.216 138 P C 1.024 178.352 177.300 0.045 0.000 1.153 138 P CA 1.351 64.442 63.100 -0.015 0.000 0.858 138 P CB 0.125 31.795 31.700 -0.050 0.000 0.789 139 G N -2.039 106.787 108.800 0.043 0.000 2.939 139 G HA2 0.382 4.239 3.960 -0.171 0.000 0.210 139 G HA3 0.382 4.239 3.960 -0.171 0.000 0.210 139 G C 0.200 175.141 174.900 0.068 0.000 1.160 139 G CA 0.593 45.725 45.100 0.054 0.000 0.770 139 G HN 0.502 nan 8.290 nan 0.000 0.543 140 A N -1.311 121.556 122.820 0.078 0.000 2.491 140 A HA 0.686 4.903 4.320 -0.171 0.000 0.293 140 A C 0.345 177.987 177.584 0.097 0.000 1.047 140 A CA 0.337 52.424 52.037 0.083 0.000 0.735 140 A CB 1.043 20.089 19.000 0.077 0.000 1.281 140 A HN 0.520 nan 8.150 nan 0.000 0.398 141 G N 0.047 108.906 108.800 0.098 0.000 2.561 141 G HA2 0.279 4.136 3.960 -0.171 0.000 0.197 141 G HA3 0.279 4.136 3.960 -0.171 0.000 0.197 141 G C 1.341 176.282 174.900 0.067 0.000 1.250 141 G CA 1.182 46.346 45.100 0.107 0.000 0.703 141 G HN 0.724 nan 8.290 nan 0.000 0.625 142 S N 0.724 116.452 115.700 0.048 0.000 2.368 142 S HA -0.060 4.308 4.470 -0.171 0.000 0.225 142 S C 0.913 175.534 174.600 0.035 0.000 1.030 142 S CA 1.191 59.403 58.200 0.020 0.000 0.999 142 S CB -0.146 63.064 63.200 0.018 0.000 0.844 142 S HN 0.404 nan 8.310 nan 0.000 0.459 143 D N 1.788 122.222 120.400 0.057 0.000 2.494 143 D HA 0.175 4.713 4.640 -0.171 0.000 0.217 143 D C 0.875 177.223 176.300 0.081 0.000 1.153 143 D CA -0.226 53.820 54.000 0.077 0.000 0.954 143 D CB 0.814 41.660 40.800 0.076 0.000 1.034 143 D HN 0.110 nan 8.370 nan 0.000 0.518 144 V N 2.275 122.239 119.914 0.083 0.000 3.461 144 V HA 0.170 4.187 4.120 -0.171 0.000 0.267 144 V C 1.646 177.720 176.094 -0.034 0.000 1.186 144 V CA 1.243 63.556 62.300 0.021 0.000 1.154 144 V CB -0.221 31.592 31.823 -0.017 0.000 0.802 144 V HN 0.395 nan 8.190 nan 0.000 0.474 145 A N 0.762 123.656 122.820 0.124 0.000 2.167 145 A HA 0.330 4.547 4.320 -0.171 0.000 0.214 145 A C 2.101 179.843 177.584 0.264 0.000 1.151 145 A CA 0.976 53.120 52.037 0.178 0.000 0.735 145 A CB -0.785 18.321 19.000 0.177 0.000 0.802 145 A HN 0.752 nan 8.150 nan 0.000 0.467 146 G N 0.207 109.104 108.800 0.162 0.000 3.042 146 G HA2 0.308 4.166 3.960 -0.171 0.000 0.212 146 G HA3 0.308 4.166 3.960 -0.171 0.000 0.212 146 G C 0.712 175.705 174.900 0.155 0.000 1.166 146 G CA 0.275 45.464 45.100 0.149 0.000 0.767 146 G HN 0.709 nan 8.290 nan 0.000 0.546 147 I N -2.414 118.258 120.570 0.169 0.000 2.813 147 I HA 0.274 4.341 4.170 -0.171 0.000 0.287 147 I C 0.723 176.963 176.117 0.205 0.000 1.196 147 I CA 0.100 61.494 61.300 0.157 0.000 1.421 147 I CB 0.887 38.947 38.000 0.100 0.000 1.365 147 I HN -0.188 nan 8.210 nan 0.000 0.591 148 K N 2.745 123.211 120.400 0.109 0.000 2.440 148 K HA 0.103 4.320 4.320 -0.171 0.000 0.207 148 K C 0.381 177.015 176.600 0.056 0.000 1.112 148 K CA 0.300 56.639 56.287 0.087 0.000 1.036 148 K CB 0.486 33.021 32.500 0.057 0.000 0.935 148 K HN 0.882 nan 8.250 nan 0.000 0.564 149 T N 1.199 115.777 114.554 0.039 0.000 2.784 149 T HA 0.111 4.358 4.350 -0.171 0.000 0.291 149 T C 0.177 174.870 174.700 -0.011 0.000 0.942 149 T CA -0.320 61.773 62.100 -0.012 0.000 1.161 149 T CB 0.436 69.254 68.868 -0.084 0.000 0.885 149 T HN -0.235 nan 8.240 nan 0.000 0.534 150 K N 2.660 123.049 120.400 -0.019 0.000 2.144 150 K HA 0.646 4.863 4.320 -0.171 0.000 0.270 150 K C -0.174 176.402 176.600 -0.040 0.000 1.005 150 K CA -0.666 55.614 56.287 -0.011 0.000 0.932 150 K CB 1.633 34.131 32.500 -0.004 0.000 1.021 150 K HN 0.863 nan 8.250 nan 0.000 0.462 151 A N 3.329 126.154 122.820 0.010 0.000 2.410 151 A HA 0.363 4.580 4.320 -0.171 0.000 0.289 151 A C -0.849 176.843 177.584 0.180 0.000 1.200 151 A CA -0.694 51.368 52.037 0.042 0.000 0.751 151 A CB 0.368 19.415 19.000 0.079 0.000 1.161 151 A HN 0.669 nan 8.150 nan 0.000 0.459 152 E N 2.017 122.298 120.200 0.134 0.000 2.151 152 E HA 0.234 4.481 4.350 -0.171 0.000 0.275 152 E C -0.603 176.025 176.600 0.048 0.000 0.936 152 E CA -0.690 55.768 56.400 0.097 0.000 0.777 152 E CB 2.052 31.767 29.700 0.025 0.000 1.108 152 E HN 0.562 nan 8.360 nan 0.000 0.401 153 K N 3.061 123.434 120.400 -0.044 0.000 2.383 153 K HA 0.050 4.268 4.320 -0.171 0.000 0.286 153 K C -0.430 176.042 176.600 -0.214 0.000 1.051 153 K CA 0.269 56.340 56.287 -0.360 0.000 0.974 153 K CB 0.468 32.766 32.500 -0.338 0.000 0.968 153 K HN 0.314 nan 8.250 nan 0.000 0.475 154 K N 3.723 123.981 120.400 -0.237 0.000 2.701 154 K HA 0.152 4.369 4.320 -0.171 0.000 0.212 154 K C 0.099 176.621 176.600 -0.130 0.000 1.035 154 K CA 0.161 56.368 56.287 -0.132 0.000 1.048 154 K CB 0.802 33.252 32.500 -0.083 0.000 1.234 154 K HN 0.967 nan 8.250 nan 0.000 0.540 155 G N 3.391 112.119 108.800 -0.120 0.000 2.601 155 G HA2 -0.361 3.496 3.960 -0.171 0.000 0.306 155 G HA3 -0.361 3.496 3.960 -0.171 0.000 0.306 155 G C 0.403 175.236 174.900 -0.112 0.000 1.172 155 G CA 0.645 45.691 45.100 -0.091 0.000 0.966 155 G HN 0.638 nan 8.290 nan 0.000 0.542 156 D N 2.706 123.060 120.400 -0.077 0.000 2.388 156 D HA 0.386 4.924 4.640 -0.171 0.000 0.221 156 D C 0.737 177.015 176.300 -0.036 0.000 1.133 156 D CA 0.902 54.872 54.000 -0.049 0.000 0.831 156 D CB 0.029 40.822 40.800 -0.013 0.000 0.962 156 D HN 0.730 nan 8.370 nan 0.000 0.502 157 E N -1.702 118.438 120.200 -0.099 0.000 2.449 157 E HA 0.335 4.582 4.350 -0.171 0.000 0.278 157 E C -1.249 175.247 176.600 -0.173 0.000 0.992 157 E CA -0.998 55.384 56.400 -0.030 0.000 0.807 157 E CB 0.988 30.696 29.700 0.014 0.000 1.350 157 E HN -0.116 nan 8.360 nan 0.000 0.462 158 Y N 0.389 120.696 120.300 0.010 0.000 2.393 158 Y HA 0.395 4.842 4.550 -0.171 0.000 0.341 158 Y C -0.236 175.592 175.900 -0.120 0.000 0.988 158 Y CA -1.144 56.934 58.100 -0.038 0.000 1.078 158 Y CB 1.605 40.053 38.460 -0.021 0.000 1.203 158 Y HN 0.363 nan 8.280 nan 0.000 0.453 159 I N 5.209 125.797 120.570 0.031 0.000 2.321 159 I HA 0.320 4.387 4.170 -0.171 0.000 0.291 159 I C -0.265 175.814 176.117 -0.064 0.000 0.998 159 I CA -0.716 60.570 61.300 -0.023 0.000 1.227 159 I CB 0.733 38.723 38.000 -0.016 0.000 1.368 159 I HN 0.534 nan 8.210 nan 0.000 0.466 160 I N 6.670 127.173 120.570 -0.112 0.000 2.378 160 I HA 0.315 4.382 4.170 -0.171 0.000 0.291 160 I C -0.345 175.737 176.117 -0.057 0.000 0.992 160 I CA -0.342 60.859 61.300 -0.165 0.000 1.154 160 I CB 1.313 39.098 38.000 -0.360 0.000 1.315 160 I HN 0.542 nan 8.210 nan 0.000 0.448 161 N N 3.955 122.628 118.700 -0.045 0.000 2.352 161 N HA 0.826 5.463 4.740 -0.171 0.000 0.291 161 N C -0.462 175.053 175.510 0.009 0.000 1.040 161 N CA -0.471 52.585 53.050 0.011 0.000 0.864 161 N CB 2.362 40.853 38.487 0.006 0.000 1.440 161 N HN 0.845 nan 8.380 nan 0.000 0.483 162 G N 0.448 109.288 108.800 0.067 0.000 2.324 162 G HA2 0.185 4.042 3.960 -0.171 0.000 0.293 162 G HA3 0.185 4.042 3.960 -0.171 0.000 0.293 162 G C -2.217 172.775 174.900 0.154 0.000 1.297 162 G CA -0.693 44.446 45.100 0.065 0.000 0.853 162 G HN 0.442 nan 8.290 nan 0.000 0.535 163 Q N -0.174 119.690 119.800 0.107 0.000 2.331 163 Q HA 0.545 4.782 4.340 -0.171 0.000 0.272 163 Q C -1.120 174.923 176.000 0.071 0.000 1.062 163 Q CA -0.915 54.942 55.803 0.090 0.000 0.806 163 Q CB 1.806 30.541 28.738 -0.003 0.000 1.312 163 Q HN 0.368 nan 8.270 nan 0.000 0.431 164 K N 2.458 122.911 120.400 0.087 0.000 2.203 164 K HA 0.571 4.788 4.320 -0.171 0.000 0.251 164 K C -0.833 175.722 176.600 -0.075 0.000 0.944 164 K CA -0.807 55.499 56.287 0.033 0.000 0.829 164 K CB 1.732 34.285 32.500 0.089 0.000 1.125 164 K HN 0.583 nan 8.250 nan 0.000 0.430 165 M N 0.609 120.150 119.600 -0.097 0.000 2.572 165 M HA 0.320 4.697 4.480 -0.171 0.000 0.299 165 M C -1.456 174.783 176.300 -0.102 0.000 1.205 165 M CA -0.178 54.946 55.300 -0.293 0.000 0.876 165 M CB 1.073 33.381 32.600 -0.487 0.000 1.728 165 M HN 0.627 nan 8.290 nan 0.000 0.458 166 W N 4.310 125.624 121.300 0.024 0.000 5.721 166 W HA -0.161 4.397 4.660 -0.170 0.000 0.406 166 W C -0.876 175.678 176.519 0.059 0.000 1.576 166 W CA -0.405 56.964 57.345 0.041 0.000 0.977 166 W CB -1.662 27.829 29.460 0.052 0.000 2.771 166 W HN 0.342 nan 8.180 nan 0.000 1.435 167 I N 1.032 121.717 120.570 0.191 0.000 2.304 167 I HA 0.160 4.228 4.170 -0.171 0.000 0.291 167 I C 1.118 177.329 176.117 0.157 0.000 1.018 167 I CA -0.439 60.953 61.300 0.155 0.000 1.260 167 I CB 0.516 38.550 38.000 0.057 0.000 1.390 167 I HN -0.117 nan 8.210 nan 0.000 0.475 168 T N 6.477 121.135 114.554 0.172 0.000 2.853 168 T HA 0.128 4.375 4.350 -0.171 0.000 0.298 168 T C 0.935 175.713 174.700 0.130 0.000 0.978 168 T CA 0.145 62.336 62.100 0.151 0.000 1.152 168 T CB -0.161 68.785 68.868 0.130 0.000 0.914 168 T HN 0.715 nan 8.240 nan 0.000 0.539 169 N N 0.679 119.447 118.700 0.113 0.000 2.925 169 N HA -0.209 4.428 4.740 -0.171 0.000 0.244 169 N C 1.578 177.123 175.510 0.058 0.000 1.000 169 N CA 0.310 53.397 53.050 0.062 0.000 0.895 169 N CB -1.172 37.359 38.487 0.074 0.000 1.119 169 N HN 0.794 nan 8.380 nan 0.000 0.569 170 G N 0.373 109.231 108.800 0.097 0.000 2.503 170 G HA2 -0.187 3.670 3.960 -0.171 0.000 0.221 170 G HA3 -0.187 3.670 3.960 -0.171 0.000 0.221 170 G C 1.255 176.229 174.900 0.124 0.000 1.131 170 G CA 1.411 46.595 45.100 0.141 0.000 0.756 170 G HN 0.477 nan 8.290 nan 0.000 0.572 171 G N -0.980 107.815 108.800 -0.009 0.000 3.126 171 G HA2 0.284 4.141 3.960 -0.171 0.000 0.224 171 G HA3 0.284 4.141 3.960 -0.171 0.000 0.224 171 G C 1.231 176.047 174.900 -0.140 0.000 1.142 171 G CA 0.011 45.075 45.100 -0.061 0.000 0.759 171 G HN 0.323 nan 8.290 nan 0.000 0.550 172 K N 0.132 120.424 120.400 -0.181 0.000 2.477 172 K HA 0.365 4.582 4.320 -0.171 0.000 0.208 172 K C 0.602 177.099 176.600 -0.172 0.000 1.117 172 K CA -0.173 55.964 56.287 -0.250 0.000 1.039 172 K CB 1.576 33.762 32.500 -0.523 0.000 0.937 172 K HN 0.187 nan 8.250 nan 0.000 0.570 173 A N 1.462 124.184 122.820 -0.164 0.000 2.316 173 A HA 0.259 4.476 4.320 -0.171 0.000 0.284 173 A C 0.980 178.357 177.584 -0.344 0.000 1.115 173 A CA -0.292 51.578 52.037 -0.278 0.000 0.812 173 A CB 0.535 19.349 19.000 -0.310 0.000 1.064 173 A HN 0.191 nan 8.150 nan 0.000 0.489 174 N N 0.976 119.478 118.700 -0.329 0.000 2.207 174 N HA 0.018 4.655 4.740 -0.171 0.000 0.182 174 N C 0.286 175.735 175.510 -0.102 0.000 1.020 174 N CA 1.503 54.457 53.050 -0.161 0.000 0.858 174 N CB 0.022 38.497 38.487 -0.020 0.000 0.991 174 N HN 0.763 nan 8.380 nan 0.000 0.427 175 W N -1.467 119.675 121.300 -0.263 0.000 3.075 175 W HA 0.439 4.997 4.660 -0.171 0.000 0.334 175 W C -1.807 174.515 176.519 -0.328 0.000 1.243 175 W CA -0.909 56.259 57.345 -0.296 0.000 1.170 175 W CB 0.139 29.519 29.460 -0.133 0.000 1.452 175 W HN -0.286 nan 8.180 nan 0.000 0.572 176 Y N 1.406 121.938 120.300 0.386 0.000 2.462 176 Y HA 0.466 4.913 4.550 -0.172 0.000 0.346 176 Y C -0.562 175.571 175.900 0.388 0.000 0.976 176 Y CA -1.683 56.581 58.100 0.274 0.000 1.044 176 Y CB 1.907 40.476 38.460 0.183 0.000 1.230 176 Y HN 0.312 nan 8.280 nan 0.000 0.455 177 F N 5.027 125.214 119.950 0.394 0.000 2.410 177 F HA 0.592 5.016 4.527 -0.171 0.000 0.348 177 F C -1.186 174.622 175.800 0.013 0.000 1.106 177 F CA -0.733 57.386 58.000 0.198 0.000 1.163 177 F CB 0.533 39.639 39.000 0.176 0.000 1.129 177 F HN 0.366 nan 8.300 nan 0.000 0.516 178 L N 8.856 129.543 121.223 -0.893 0.000 2.376 178 L HA 0.497 4.734 4.340 -0.171 0.000 0.275 178 L C -1.950 174.410 176.870 -0.850 0.000 0.987 178 L CA -0.893 53.526 54.840 -0.701 0.000 0.828 178 L CB 1.426 43.217 42.059 -0.446 0.000 1.249 178 L HN 0.744 nan 8.230 nan 0.000 0.409 179 L N 5.181 126.006 121.223 -0.664 0.000 2.264 179 L HA 0.804 5.041 4.340 -0.171 0.000 0.289 179 L C -0.314 176.479 176.870 -0.128 0.000 1.044 179 L CA 0.159 54.780 54.840 -0.366 0.000 0.807 179 L CB 1.343 43.252 42.059 -0.251 0.000 1.192 179 L HN 0.785 nan 8.230 nan 0.000 0.425 180 A N 4.939 127.792 122.820 0.055 0.000 2.469 180 A HA 0.733 4.950 4.320 -0.171 0.000 0.299 180 A C -0.900 176.856 177.584 0.287 0.000 1.098 180 A CA -0.882 51.231 52.037 0.128 0.000 0.737 180 A CB 1.149 20.169 19.000 0.033 0.000 1.312 180 A HN 0.710 nan 8.150 nan 0.000 0.414 181 R N 0.798 121.422 120.500 0.206 0.000 2.216 181 R HA 0.379 4.616 4.340 -0.171 0.000 0.332 181 R C 0.634 176.915 176.300 -0.032 0.000 1.056 181 R CA 0.677 56.768 56.100 -0.015 0.000 0.901 181 R CB 0.535 30.802 30.300 -0.055 0.000 1.039 181 R HN 0.802 nan 8.270 nan 0.000 0.456 182 S N 1.482 117.133 115.700 -0.080 0.000 2.506 182 S HA 0.053 4.420 4.470 -0.171 0.000 0.219 182 S C 0.234 174.812 174.600 -0.036 0.000 1.031 182 S CA -0.311 57.896 58.200 0.011 0.000 0.911 182 S CB 0.333 63.572 63.200 0.066 0.000 0.812 182 S HN 0.606 nan 8.310 nan 0.000 0.497 183 D N 3.328 123.643 120.400 -0.141 0.000 2.396 183 D HA 0.343 4.880 4.640 -0.171 0.000 0.225 183 D C -1.814 174.409 176.300 -0.128 0.000 1.121 183 D CA -2.154 51.772 54.000 -0.124 0.000 0.853 183 D CB 1.944 42.654 40.800 -0.149 0.000 1.043 183 D HN 0.039 nan 8.370 nan 0.000 0.500 184 P HA -0.070 nan 4.420 nan 0.000 0.221 184 P C 0.280 177.547 177.300 -0.055 0.000 1.150 184 P CA 0.303 63.370 63.100 -0.054 0.000 0.800 184 P CB 0.235 31.917 31.700 -0.029 0.000 0.787 185 D N 1.578 121.944 120.400 -0.057 0.000 2.412 185 D HA -0.018 4.519 4.640 -0.171 0.000 0.257 185 D C -1.042 175.224 176.300 -0.057 0.000 1.217 185 D CA -1.831 52.140 54.000 -0.048 0.000 0.897 185 D CB 0.550 41.324 40.800 -0.043 0.000 1.132 185 D HN 0.089 nan 8.370 nan 0.000 0.493 186 P HA -0.126 nan 4.420 nan 0.000 0.220 186 P C 0.464 177.748 177.300 -0.027 0.000 1.148 186 P CA 0.833 63.916 63.100 -0.029 0.000 0.803 186 P CB 0.354 32.046 31.700 -0.013 0.000 0.782 187 K N -0.246 120.137 120.400 -0.028 0.000 2.417 187 K HA 0.281 4.498 4.320 -0.171 0.000 0.196 187 K C 0.847 177.426 176.600 -0.036 0.000 1.023 187 K CA -0.186 56.087 56.287 -0.024 0.000 1.122 187 K CB -0.425 32.065 32.500 -0.018 0.000 0.850 187 K HN 0.076 nan 8.250 nan 0.000 0.521 188 A N 2.733 125.520 122.820 -0.055 0.000 2.401 188 A HA 0.322 4.539 4.320 -0.171 0.000 0.259 188 A C -2.128 175.411 177.584 -0.076 0.000 1.103 188 A CA -1.189 50.806 52.037 -0.072 0.000 0.789 188 A CB -0.281 18.657 19.000 -0.103 0.000 1.035 188 A HN 0.038 nan 8.150 nan 0.000 0.491 189 P HA 0.257 nan 4.420 nan 0.000 0.275 189 P C 0.784 178.028 177.300 -0.094 0.000 1.228 189 P CA 0.274 63.331 63.100 -0.073 0.000 0.786 189 P CB 1.210 32.876 31.700 -0.056 0.000 0.927 190 A N 2.984 125.711 122.820 -0.155 0.000 1.917 190 A HA -0.220 3.997 4.320 -0.171 0.000 0.219 190 A C 2.178 179.649 177.584 -0.189 0.000 1.182 190 A CA 2.501 54.377 52.037 -0.268 0.000 0.633 190 A CB -1.759 16.640 19.000 -1.001 0.000 0.819 190 A HN 0.688 nan 8.150 nan 0.000 0.448 191 S N -0.895 114.707 115.700 -0.163 0.000 2.500 191 S HA -0.070 4.298 4.470 -0.171 0.000 0.239 191 S C 1.278 175.931 174.600 0.087 0.000 0.989 191 S CA 1.424 59.648 58.200 0.039 0.000 0.951 191 S CB -0.163 63.056 63.200 0.033 0.000 0.759 191 S HN 0.678 nan 8.310 nan 0.000 0.523 192 K N -0.375 120.046 120.400 0.035 0.000 2.517 192 K HA 0.434 4.651 4.320 -0.171 0.000 0.210 192 K C 1.285 177.856 176.600 -0.047 0.000 1.166 192 K CA 0.511 56.805 56.287 0.013 0.000 1.030 192 K CB 0.673 33.167 32.500 -0.011 0.000 0.974 192 K HN 0.311 nan 8.250 nan 0.000 0.585 193 A N 0.713 123.456 122.820 -0.130 0.000 2.238 193 A HA 0.297 4.514 4.320 -0.171 0.000 0.210 193 A C 0.025 177.208 177.584 -0.668 0.000 1.179 193 A CA 0.269 52.042 52.037 -0.439 0.000 0.827 193 A CB -0.016 18.583 19.000 -0.668 0.000 0.856 193 A HN 0.095 nan 8.150 nan 0.000 0.488 194 F N -1.059 118.922 119.950 0.052 0.000 2.546 194 F HA 0.564 4.988 4.527 -0.171 0.000 0.320 194 F C 0.109 175.901 175.800 -0.014 0.000 1.076 194 F CA -0.576 57.456 58.000 0.054 0.000 0.928 194 F CB 2.218 41.299 39.000 0.136 0.000 1.189 194 F HN -0.251 nan 8.300 nan 0.000 0.465 195 T N 0.966 115.573 114.554 0.089 0.000 2.861 195 T HA 0.615 4.862 4.350 -0.171 0.000 0.287 195 T C -0.092 174.401 174.700 -0.345 0.000 1.003 195 T CA -0.895 61.069 62.100 -0.227 0.000 0.977 195 T CB 1.698 70.274 68.868 -0.487 0.000 0.996 195 T HN 0.872 nan 8.240 nan 0.000 0.448 196 G N 1.745 110.289 108.800 -0.426 0.000 2.332 196 G HA2 0.657 4.514 3.960 -0.171 0.000 0.310 196 G HA3 0.657 4.514 3.960 -0.171 0.000 0.310 196 G C -1.228 173.306 174.900 -0.611 0.000 1.123 196 G CA -0.383 44.490 45.100 -0.378 0.000 0.873 196 G HN 0.507 nan 8.290 nan 0.000 0.460 197 F N 0.713 120.417 119.950 -0.409 0.000 2.588 197 F HA 0.517 4.941 4.527 -0.172 0.000 0.314 197 F C -0.068 175.591 175.800 -0.234 0.000 1.069 197 F CA -1.161 56.668 58.000 -0.285 0.000 0.931 197 F CB 2.466 41.290 39.000 -0.293 0.000 1.260 197 F HN 0.437 nan 8.300 nan 0.000 0.465 198 I N 2.625 123.195 120.570 -0.001 0.000 2.362 198 I HA 0.742 4.809 4.170 -0.171 0.000 0.289 198 I C -1.530 174.503 176.117 -0.138 0.000 0.994 198 I CA -0.535 60.679 61.300 -0.143 0.000 1.158 198 I CB 1.133 38.780 38.000 -0.588 0.000 1.315 198 I HN 0.270 nan 8.210 nan 0.000 0.451 199 V N 6.822 126.754 119.914 0.029 0.000 2.487 199 V HA 0.447 4.465 4.120 -0.171 0.000 0.298 199 V C -0.155 176.041 176.094 0.171 0.000 1.028 199 V CA -0.745 61.623 62.300 0.114 0.000 0.860 199 V CB 1.485 33.406 31.823 0.163 0.000 0.991 199 V HN 0.703 nan 8.190 nan 0.000 0.427 200 E N 2.904 123.188 120.200 0.139 0.000 2.259 200 E HA 0.360 4.608 4.350 -0.171 0.000 0.281 200 E C 0.979 177.632 176.600 0.088 0.000 1.037 200 E CA -0.007 56.475 56.400 0.137 0.000 0.854 200 E CB 1.818 31.615 29.700 0.162 0.000 1.051 200 E HN 0.783 nan 8.360 nan 0.000 0.409 201 A N 3.886 126.669 122.820 -0.061 0.000 2.024 201 A HA -0.222 3.995 4.320 -0.171 0.000 0.220 201 A C 1.510 179.109 177.584 0.026 0.000 1.164 201 A CA 1.917 53.902 52.037 -0.086 0.000 0.643 201 A CB -0.373 18.445 19.000 -0.303 0.000 0.806 201 A HN 0.675 nan 8.150 nan 0.000 0.451 202 D N -1.137 119.279 120.400 0.027 0.000 2.340 202 D HA 0.025 4.562 4.640 -0.171 0.000 0.220 202 D C 0.055 176.381 176.300 0.043 0.000 1.039 202 D CA 0.454 54.471 54.000 0.028 0.000 0.866 202 D CB -1.053 39.760 40.800 0.021 0.000 0.913 202 D HN 0.165 nan 8.370 nan 0.000 0.523 203 T N 2.886 117.481 114.554 0.069 0.000 2.853 203 T HA 0.224 4.471 4.350 -0.171 0.000 0.298 203 T C -2.398 172.335 174.700 0.054 0.000 0.978 203 T CA -0.976 61.167 62.100 0.071 0.000 1.152 203 T CB 0.970 69.900 68.868 0.103 0.000 0.914 203 T HN 0.063 nan 8.240 nan 0.000 0.539 204 P HA 0.226 nan 4.420 nan 0.000 0.262 204 P C 1.083 178.397 177.300 0.024 0.000 1.182 204 P CA 0.743 63.855 63.100 0.020 0.000 0.761 204 P CB 0.263 31.973 31.700 0.016 0.000 0.795 205 G N 1.654 110.456 108.800 0.004 0.000 2.278 205 G HA2 -0.193 3.664 3.960 -0.171 0.000 0.210 205 G HA3 -0.193 3.664 3.960 -0.171 0.000 0.210 205 G C 0.026 174.897 174.900 -0.048 0.000 1.000 205 G CA -0.024 45.074 45.100 -0.002 0.000 0.635 205 G HN 0.746 nan 8.290 nan 0.000 0.495 206 V N 0.212 120.089 119.914 -0.061 0.000 2.455 206 V HA 0.754 4.771 4.120 -0.171 0.000 0.273 206 V C -0.159 175.813 176.094 -0.204 0.000 1.045 206 V CA -0.192 61.971 62.300 -0.228 0.000 0.976 206 V CB 1.166 32.904 31.823 -0.140 0.000 0.993 206 V HN 0.335 nan 8.190 nan 0.000 0.475 207 Q N 6.259 125.881 119.800 -0.295 0.000 2.456 207 Q HA 0.549 4.786 4.340 -0.171 0.000 0.252 207 Q C -0.575 175.283 176.000 -0.236 0.000 1.042 207 Q CA -0.336 55.343 55.803 -0.206 0.000 0.766 207 Q CB 1.824 30.466 28.738 -0.160 0.000 1.196 207 Q HN 0.855 nan 8.270 nan 0.000 0.504 208 I N 1.638 122.105 120.570 -0.173 0.000 2.556 208 I HA 0.161 4.229 4.170 -0.171 0.000 0.284 208 I C 1.096 177.139 176.117 -0.123 0.000 1.114 208 I CA -0.047 61.166 61.300 -0.145 0.000 1.418 208 I CB 0.633 38.588 38.000 -0.075 0.000 1.394 208 I HN 0.557 nan 8.210 nan 0.000 0.552 209 G N 5.339 114.061 108.800 -0.129 0.000 2.543 209 G HA2 0.422 4.279 3.960 -0.171 0.000 0.290 209 G HA3 0.422 4.279 3.960 -0.171 0.000 0.290 209 G C -0.146 174.705 174.900 -0.081 0.000 1.310 209 G CA -0.870 44.164 45.100 -0.110 0.000 1.025 209 G HN 0.773 nan 8.290 nan 0.000 0.502 210 R N -0.506 119.953 120.500 -0.069 0.000 2.774 210 R HA 0.295 4.533 4.340 -0.171 0.000 0.269 210 R C 0.252 176.532 176.300 -0.034 0.000 1.068 210 R CA -0.554 55.519 56.100 -0.046 0.000 1.180 210 R CB 0.620 30.898 30.300 -0.037 0.000 1.077 210 R HN 0.385 nan 8.270 nan 0.000 0.513 211 K N 1.396 121.788 120.400 -0.013 0.000 2.368 211 K HA -0.003 4.214 4.320 -0.171 0.000 0.282 211 K C -0.664 175.957 176.600 0.034 0.000 1.035 211 K CA -0.132 56.162 56.287 0.012 0.000 0.973 211 K CB 0.730 33.242 32.500 0.020 0.000 0.957 211 K HN 0.516 nan 8.250 nan 0.000 0.474 212 E N 4.238 124.480 120.200 0.070 0.000 2.227 212 E HA 0.164 4.411 4.350 -0.171 0.000 0.282 212 E C -0.065 176.608 176.600 0.122 0.000 1.015 212 E CA -0.649 55.824 56.400 0.120 0.000 0.823 212 E CB 1.002 30.848 29.700 0.242 0.000 1.081 212 E HN 0.440 nan 8.360 nan 0.000 0.396 213 I N 3.605 124.235 120.570 0.100 0.000 2.301 213 I HA 0.194 4.261 4.170 -0.171 0.000 0.292 213 I C 0.359 176.515 176.117 0.066 0.000 1.046 213 I CA -0.470 60.872 61.300 0.069 0.000 1.282 213 I CB -0.370 37.658 38.000 0.045 0.000 1.409 213 I HN 0.178 nan 8.210 nan 0.000 0.484 214 N N 5.466 124.189 118.700 0.039 0.000 2.525 214 N HA 0.399 5.036 4.740 -0.171 0.000 0.288 214 N C 0.851 176.342 175.510 -0.030 0.000 1.242 214 N CA -0.778 52.266 53.050 -0.009 0.000 0.905 214 N CB 1.641 40.100 38.487 -0.047 0.000 1.258 214 N HN 0.520 nan 8.380 nan 0.000 0.551 215 M N -0.102 119.461 119.600 -0.061 0.000 2.175 215 M HA 0.057 4.434 4.480 -0.171 0.000 0.264 215 M C 0.573 176.835 176.300 -0.064 0.000 1.063 215 M CA 1.481 56.743 55.300 -0.063 0.000 1.119 215 M CB 0.040 32.594 32.600 -0.078 0.000 1.377 215 M HN 0.633 nan 8.290 nan 0.000 0.415 216 G N -1.615 107.138 108.800 -0.078 0.000 2.733 216 G HA2 0.394 4.252 3.960 -0.171 0.000 0.288 216 G HA3 0.394 4.252 3.960 -0.171 0.000 0.288 216 G C -1.045 173.818 174.900 -0.061 0.000 1.373 216 G CA -0.579 44.479 45.100 -0.071 0.000 0.895 216 G HN 0.407 nan 8.290 nan 0.000 0.479 217 Q N -0.877 118.898 119.800 -0.041 0.000 2.434 217 Q HA -0.208 4.029 4.340 -0.171 0.000 0.299 217 Q C 1.637 177.645 176.000 0.012 0.000 1.286 217 Q CA 0.548 56.342 55.803 -0.015 0.000 0.872 217 Q CB -0.675 28.043 28.738 -0.034 0.000 1.193 217 Q HN 0.638 nan 8.270 nan 0.000 0.466 218 R N -0.400 120.110 120.500 0.016 0.000 2.152 218 R HA -0.150 4.087 4.340 -0.171 0.000 0.232 218 R C 2.432 178.777 176.300 0.074 0.000 1.117 218 R CA 1.637 57.760 56.100 0.039 0.000 0.981 218 R CB -0.312 30.005 30.300 0.029 0.000 0.870 218 R HN 0.747 nan 8.270 nan 0.000 0.451 219 C N -0.829 118.516 119.300 0.075 0.000 2.539 219 C HA 0.163 4.520 4.460 -0.171 0.000 0.268 219 C C 1.418 176.473 174.990 0.108 0.000 1.395 219 C CA -0.870 58.205 59.018 0.095 0.000 1.757 219 C CB -0.522 27.249 27.740 0.053 0.000 1.851 219 C HN 0.170 nan 8.230 nan 0.000 0.545 220 S N 1.372 117.132 115.700 0.100 0.000 2.564 220 S HA 0.241 4.608 4.470 -0.171 0.000 0.278 220 S C -0.597 174.125 174.600 0.204 0.000 1.333 220 S CA -0.089 58.203 58.200 0.154 0.000 1.048 220 S CB 0.271 63.538 63.200 0.111 0.000 0.900 220 S HN 0.692 nan 8.310 nan 0.000 0.505 221 D N 1.993 122.554 120.400 0.270 0.000 2.313 221 D HA 0.420 4.957 4.640 -0.171 0.000 0.239 221 D C -0.523 175.850 176.300 0.122 0.000 1.142 221 D CA -0.079 54.005 54.000 0.139 0.000 0.847 221 D CB 0.856 41.623 40.800 -0.054 0.000 1.082 221 D HN 0.440 nan 8.370 nan 0.000 0.480 222 T N 2.857 117.484 114.554 0.122 0.000 3.011 222 T HA 0.626 4.873 4.350 -0.171 0.000 0.303 222 T C -0.742 174.037 174.700 0.131 0.000 0.997 222 T CA -0.797 61.399 62.100 0.159 0.000 1.007 222 T CB 0.712 69.720 68.868 0.234 0.000 1.017 222 T HN 0.428 nan 8.240 nan 0.000 0.443 223 R N 1.940 122.482 120.500 0.071 0.000 2.855 223 R HA 0.776 5.013 4.340 -0.171 0.000 0.266 223 R C 0.063 176.301 176.300 -0.103 0.000 1.034 223 R CA -1.193 54.891 56.100 -0.025 0.000 0.944 223 R CB 1.763 32.039 30.300 -0.041 0.000 1.219 223 R HN 0.775 nan 8.270 nan 0.000 0.474 224 G N 0.693 109.384 108.800 -0.181 0.000 2.412 224 G HA2 0.670 4.527 3.960 -0.171 0.000 0.318 224 G HA3 0.670 4.527 3.960 -0.171 0.000 0.318 224 G C -0.629 174.147 174.900 -0.206 0.000 1.146 224 G CA -0.547 44.415 45.100 -0.231 0.000 0.882 224 G HN 0.363 nan 8.290 nan 0.000 0.501 225 I N 0.893 121.327 120.570 -0.226 0.000 2.534 225 I HA 0.260 4.327 4.170 -0.171 0.000 0.288 225 I C -0.588 175.306 176.117 -0.373 0.000 1.077 225 I CA -0.970 60.112 61.300 -0.363 0.000 1.051 225 I CB 2.419 40.086 38.000 -0.554 0.000 1.234 225 I HN 0.104 nan 8.210 nan 0.000 0.425 226 V N 5.894 125.559 119.914 -0.416 0.000 2.539 226 V HA 0.427 4.444 4.120 -0.171 0.000 0.292 226 V C -0.818 175.007 176.094 -0.449 0.000 1.045 226 V CA -0.303 61.836 62.300 -0.269 0.000 0.945 226 V CB 1.554 33.279 31.823 -0.163 0.000 0.993 226 V HN 0.404 nan 8.190 nan 0.000 0.464 227 F N 3.205 123.105 119.950 -0.083 0.000 2.532 227 F HA 0.438 4.862 4.527 -0.172 0.000 0.365 227 F C 0.284 176.047 175.800 -0.063 0.000 1.112 227 F CA -0.669 57.285 58.000 -0.076 0.000 1.082 227 F CB 1.241 40.181 39.000 -0.100 0.000 1.319 227 F HN 0.574 nan 8.300 nan 0.000 0.457 228 E N 1.642 121.882 120.200 0.065 0.000 2.165 228 E HA 0.360 4.607 4.350 -0.171 0.000 0.266 228 E C -0.924 175.696 176.600 0.032 0.000 0.889 228 E CA -0.900 55.524 56.400 0.040 0.000 0.756 228 E CB 1.446 31.149 29.700 0.006 0.000 1.131 228 E HN 0.441 nan 8.360 nan 0.000 0.411 229 D N 1.412 121.828 120.400 0.026 0.000 2.708 229 D HA -0.142 4.395 4.640 -0.171 0.000 0.236 229 D C -0.458 175.853 176.300 0.019 0.000 1.146 229 D CA 0.599 54.606 54.000 0.013 0.000 0.662 229 D CB -1.181 39.622 40.800 0.005 0.000 1.059 229 D HN 0.303 nan 8.370 nan 0.000 0.428 230 V N 0.987 120.922 119.914 0.035 0.000 2.470 230 V HA 0.055 4.072 4.120 -0.171 0.000 0.276 230 V C 1.301 177.394 176.094 -0.002 0.000 1.040 230 V CA 0.090 62.417 62.300 0.046 0.000 1.008 230 V CB 0.941 32.844 31.823 0.134 0.000 0.990 230 V HN 0.021 nan 8.190 nan 0.000 0.477 231 R N 3.698 124.204 120.500 0.011 0.000 2.221 231 R HA 0.593 4.830 4.340 -0.171 0.000 0.327 231 R C -0.772 175.538 176.300 0.015 0.000 1.033 231 R CA -0.394 55.710 56.100 0.007 0.000 0.887 231 R CB 1.754 32.063 30.300 0.016 0.000 1.057 231 R HN 0.507 nan 8.270 nan 0.000 0.455 232 V N 5.504 125.426 119.914 0.014 0.000 2.531 232 V HA 0.438 4.455 4.120 -0.171 0.000 0.301 232 V C -2.334 173.847 176.094 0.145 0.000 1.034 232 V CA -2.708 59.621 62.300 0.048 0.000 0.865 232 V CB 2.249 34.033 31.823 -0.065 0.000 0.995 232 V HN 0.620 nan 8.190 nan 0.000 0.424 233 P HA 0.177 nan 4.420 nan 0.000 0.269 233 P C -0.072 177.374 177.300 0.242 0.000 1.209 233 P CA -0.240 62.952 63.100 0.153 0.000 0.776 233 P CB 0.687 32.453 31.700 0.111 0.000 0.876 234 K N 1.834 122.383 120.400 0.249 0.000 2.360 234 K HA -0.162 4.055 4.320 -0.171 0.000 0.201 234 K C 1.132 177.854 176.600 0.204 0.000 1.046 234 K CA 1.579 58.065 56.287 0.332 0.000 0.945 234 K CB -0.681 31.967 32.500 0.247 0.000 0.750 234 K HN 0.347 nan 8.250 nan 0.000 0.464 235 E N 0.793 121.080 120.200 0.145 0.000 2.511 235 E HA -0.086 4.161 4.350 -0.171 0.000 0.196 235 E C 0.534 177.192 176.600 0.096 0.000 1.066 235 E CA 0.524 56.984 56.400 0.100 0.000 0.871 235 E CB -0.415 29.335 29.700 0.082 0.000 0.863 235 E HN 0.608 nan 8.360 nan 0.000 0.520 236 N N 0.643 119.417 118.700 0.123 0.000 2.236 236 N HA 0.062 4.700 4.740 -0.171 0.000 0.196 236 N C -0.312 175.216 175.510 0.029 0.000 1.114 236 N CA -0.145 52.962 53.050 0.095 0.000 0.859 236 N CB 1.027 39.591 38.487 0.129 0.000 0.982 236 N HN -0.098 nan 8.380 nan 0.000 0.493 237 V N 2.418 122.314 119.914 -0.029 0.000 2.521 237 V HA -0.045 3.972 4.120 -0.171 0.000 0.286 237 V C 1.381 177.365 176.094 -0.183 0.000 1.034 237 V CA -0.030 62.093 62.300 -0.296 0.000 1.045 237 V CB 1.148 32.797 31.823 -0.291 0.000 0.974 237 V HN 0.199 nan 8.190 nan 0.000 0.480 238 L N 5.099 126.196 121.223 -0.210 0.000 1.948 238 L HA -0.077 4.160 4.340 -0.171 0.000 0.212 238 L C 2.178 179.008 176.870 -0.067 0.000 1.074 238 L CA 2.305 57.091 54.840 -0.090 0.000 0.753 238 L CB -0.940 41.107 42.059 -0.021 0.000 0.888 238 L HN 0.839 nan 8.230 nan 0.000 0.432 239 T N -2.038 112.472 114.554 -0.072 0.000 3.019 239 T HA 0.514 4.761 4.350 -0.171 0.000 0.247 239 T C 0.416 175.091 174.700 -0.041 0.000 0.992 239 T CA 0.499 62.577 62.100 -0.037 0.000 1.036 239 T CB 1.123 69.980 68.868 -0.018 0.000 1.063 239 T HN 0.461 nan 8.240 nan 0.000 0.476 240 G N 0.632 109.388 108.800 -0.073 0.000 2.355 240 G HA2 0.386 4.243 3.960 -0.171 0.000 0.296 240 G HA3 0.386 4.243 3.960 -0.171 0.000 0.296 240 G C -1.804 173.034 174.900 -0.103 0.000 1.507 240 G CA -0.857 44.205 45.100 -0.063 0.000 0.823 240 G HN 0.129 nan 8.290 nan 0.000 0.569 241 E N -0.219 119.936 120.200 -0.075 0.000 2.415 241 E HA 0.400 4.647 4.350 -0.171 0.000 0.260 241 E C 1.404 177.983 176.600 -0.036 0.000 1.016 241 E CA 1.597 57.951 56.400 -0.077 0.000 0.924 241 E CB 0.138 29.857 29.700 0.032 0.000 0.961 241 E HN 1.886 nan 8.360 nan 0.000 0.459 242 G N 3.106 111.884 108.800 -0.037 0.000 2.232 242 G HA2 -0.330 3.527 3.960 -0.171 0.000 0.226 242 G HA3 -0.330 3.527 3.960 -0.171 0.000 0.226 242 G C 0.833 175.771 174.900 0.064 0.000 0.996 242 G CA 0.194 45.304 45.100 0.016 0.000 0.626 242 G HN 0.736 nan 8.290 nan 0.000 0.509 243 A N 1.069 123.908 122.820 0.033 0.000 2.238 243 A HA 0.554 4.771 4.320 -0.171 0.000 0.208 243 A C 2.434 180.076 177.584 0.096 0.000 1.177 243 A CA 1.555 53.629 52.037 0.060 0.000 0.804 243 A CB -0.695 18.317 19.000 0.019 0.000 0.823 243 A HN 1.562 nan 8.150 nan 0.000 0.482 244 G N -0.161 108.710 108.800 0.119 0.000 2.491 244 G HA2 -0.282 3.575 3.960 -0.171 0.000 0.218 244 G HA3 -0.282 3.575 3.960 -0.171 0.000 0.218 244 G C 1.345 176.366 174.900 0.201 0.000 1.180 244 G CA 1.260 46.455 45.100 0.159 0.000 0.774 244 G HN 0.464 nan 8.290 nan 0.000 0.562 245 F N 2.113 122.147 119.950 0.140 0.000 2.065 245 F HA -0.142 4.283 4.527 -0.171 0.000 0.298 245 F C 2.763 178.607 175.800 0.073 0.000 1.112 245 F CA 2.401 60.453 58.000 0.087 0.000 1.212 245 F CB -0.005 39.084 39.000 0.148 0.000 0.975 245 F HN 0.152 nan 8.300 nan 0.000 0.476 246 K N 0.895 121.427 120.400 0.221 0.000 2.147 246 K HA -0.186 4.031 4.320 -0.171 0.000 0.205 246 K C 2.077 178.684 176.600 0.011 0.000 1.049 246 K CA 2.005 58.362 56.287 0.117 0.000 0.936 246 K CB -0.786 31.794 32.500 0.133 0.000 0.722 246 K HN 0.443 nan 8.250 nan 0.000 0.446 247 I N 1.484 122.056 120.570 0.005 0.000 2.315 247 I HA -0.211 3.856 4.170 -0.171 0.000 0.248 247 I C 2.637 178.658 176.117 -0.159 0.000 1.117 247 I CA 1.009 62.276 61.300 -0.056 0.000 1.404 247 I CB -0.295 37.697 38.000 -0.013 0.000 1.071 247 I HN 0.227 nan 8.210 nan 0.000 0.419 248 A N 0.927 123.653 122.820 -0.156 0.000 1.858 248 A HA -0.204 4.013 4.320 -0.171 0.000 0.216 248 A C 2.341 179.671 177.584 -0.423 0.000 1.190 248 A CA 1.496 53.364 52.037 -0.282 0.000 0.617 248 A CB -0.426 18.453 19.000 -0.202 0.000 0.827 248 A HN 0.265 nan 8.150 nan 0.000 0.443 249 M N -0.505 118.957 119.600 -0.230 0.000 2.175 249 M HA -0.073 4.304 4.480 -0.171 0.000 0.264 249 M C 2.332 178.612 176.300 -0.033 0.000 1.063 249 M CA 1.511 56.795 55.300 -0.027 0.000 1.119 249 M CB -1.830 30.758 32.600 -0.021 0.000 1.377 249 M HN 0.476 nan 8.290 nan 0.000 0.415 250 G N 0.241 108.992 108.800 -0.082 0.000 2.442 250 G HA2 -0.193 3.664 3.960 -0.171 0.000 0.219 250 G HA3 -0.193 3.664 3.960 -0.171 0.000 0.219 250 G C 1.545 176.374 174.900 -0.120 0.000 1.141 250 G CA 1.545 46.608 45.100 -0.063 0.000 0.763 250 G HN 0.418 nan 8.290 nan 0.000 0.554 251 T N 1.197 115.595 114.554 -0.261 0.000 2.737 251 T HA -0.053 4.194 4.350 -0.171 0.000 0.265 251 T C 2.027 176.526 174.700 -0.335 0.000 1.038 251 T CA 0.968 62.845 62.100 -0.371 0.000 1.144 251 T CB -0.320 68.205 68.868 -0.572 0.000 0.866 251 T HN 0.199 nan 8.240 nan 0.000 0.434 252 F N 2.113 121.990 119.950 -0.121 0.000 2.202 252 F HA -0.060 4.364 4.527 -0.171 0.000 0.301 252 F C 2.194 177.951 175.800 -0.071 0.000 1.082 252 F CA 0.484 58.418 58.000 -0.111 0.000 1.313 252 F CB -0.812 38.144 39.000 -0.075 0.000 1.024 252 F HN 0.124 nan 8.300 nan 0.000 0.495 253 D N 0.045 120.511 120.400 0.109 0.000 2.117 253 D HA -0.125 4.412 4.640 -0.171 0.000 0.198 253 D C 2.131 178.452 176.300 0.036 0.000 0.982 253 D CA 1.102 55.151 54.000 0.082 0.000 0.828 253 D CB -0.273 40.572 40.800 0.075 0.000 0.967 253 D HN 0.230 nan 8.370 nan 0.000 0.464 254 K N -0.502 119.886 120.400 -0.020 0.000 2.296 254 K HA 0.022 4.239 4.320 -0.171 0.000 0.200 254 K C 1.520 178.061 176.600 -0.099 0.000 1.048 254 K CA 0.666 56.912 56.287 -0.069 0.000 0.966 254 K CB 0.305 32.743 32.500 -0.103 0.000 0.754 254 K HN 0.000 nan 8.250 nan 0.000 0.466 255 T N -0.530 113.979 114.554 -0.076 0.000 2.971 255 T HA 0.086 4.333 4.350 -0.171 0.000 0.252 255 T C 1.514 176.193 174.700 -0.035 0.000 1.022 255 T CA 0.087 62.127 62.100 -0.099 0.000 0.980 255 T CB 0.320 69.090 68.868 -0.164 0.000 1.044 255 T HN -0.005 nan 8.240 nan 0.000 0.501 256 R N 1.659 122.176 120.500 0.028 0.000 2.066 256 R HA 0.046 4.283 4.340 -0.171 0.000 0.232 256 R C -1.073 175.252 176.300 0.041 0.000 1.131 256 R CA 1.540 57.669 56.100 0.048 0.000 0.955 256 R CB -0.998 29.347 30.300 0.076 0.000 0.851 256 R HN 0.313 nan 8.270 nan 0.000 0.432 257 P HA -0.105 nan 4.420 nan 0.000 0.214 257 P C -1.548 175.721 177.300 -0.052 0.000 1.163 257 P CA 2.024 65.156 63.100 0.054 0.000 0.889 257 P CB -0.784 30.965 31.700 0.082 0.000 0.790 258 P HA -0.105 nan 4.420 nan 0.000 0.220 258 P C 1.803 179.043 177.300 -0.100 0.000 1.148 258 P CA 0.858 63.870 63.100 -0.147 0.000 0.803 258 P CB -0.451 31.175 31.700 -0.123 0.000 0.782 259 V N -0.293 119.604 119.914 -0.029 0.000 2.453 259 V HA -0.134 3.883 4.120 -0.171 0.000 0.247 259 V C 2.100 178.250 176.094 0.094 0.000 1.048 259 V CA 2.106 64.457 62.300 0.085 0.000 1.049 259 V CB -1.290 30.577 31.823 0.073 0.000 0.672 259 V HN 0.062 nan 8.190 nan 0.000 0.457 260 A N 0.384 123.218 122.820 0.024 0.000 1.877 260 A HA -0.039 4.179 4.320 -0.171 0.000 0.216 260 A C 2.484 180.015 177.584 -0.088 0.000 1.186 260 A CA 2.220 54.269 52.037 0.020 0.000 0.620 260 A CB -1.179 17.892 19.000 0.119 0.000 0.822 260 A HN 0.954 nan 8.150 nan 0.000 0.443 261 A N -0.619 122.005 122.820 -0.327 0.000 1.972 261 A HA 0.127 4.344 4.320 -0.171 0.000 0.219 261 A C 2.317 179.757 177.584 -0.240 0.000 1.169 261 A CA 1.836 53.506 52.037 -0.611 0.000 0.635 261 A CB -1.198 17.138 19.000 -1.108 0.000 0.810 261 A HN 0.733 nan 8.150 nan 0.000 0.446 262 G N -0.852 107.854 108.800 -0.156 0.000 2.421 262 G HA2 0.105 3.962 3.960 -0.171 0.000 0.217 262 G HA3 0.105 3.962 3.960 -0.171 0.000 0.217 262 G C 1.588 176.321 174.900 -0.279 0.000 1.143 262 G CA 1.119 46.179 45.100 -0.067 0.000 0.784 262 G HN 0.736 nan 8.290 nan 0.000 0.541 263 A N 0.369 122.885 122.820 -0.508 0.000 1.970 263 A HA 0.206 4.423 4.320 -0.171 0.000 0.216 263 A C 2.473 179.876 177.584 -0.303 0.000 1.170 263 A CA 1.613 53.188 52.037 -0.770 0.000 0.645 263 A CB -0.416 18.159 19.000 -0.707 0.000 0.816 263 A HN 0.855 nan 8.150 nan 0.000 0.447 264 V N -1.697 118.147 119.914 -0.117 0.000 3.406 264 V HA 0.215 4.232 4.120 -0.171 0.000 0.263 264 V C 1.803 177.933 176.094 0.061 0.000 1.172 264 V CA 1.593 63.906 62.300 0.021 0.000 1.140 264 V CB -0.477 31.450 31.823 0.173 0.000 0.784 264 V HN 0.327 nan 8.190 nan 0.000 0.467 265 G N 0.873 109.694 108.800 0.036 0.000 2.396 265 G HA2 -0.128 3.729 3.960 -0.171 0.000 0.214 265 G HA3 -0.128 3.729 3.960 -0.171 0.000 0.214 265 G C 1.373 176.314 174.900 0.069 0.000 1.166 265 G CA 1.056 46.227 45.100 0.117 0.000 0.793 265 G HN 0.546 nan 8.290 nan 0.000 0.533 266 L N 1.134 122.339 121.223 -0.030 0.000 2.313 266 L HA 0.423 4.661 4.340 -0.171 0.000 0.214 266 L C 2.506 179.332 176.870 -0.073 0.000 1.119 266 L CA 1.628 56.425 54.840 -0.072 0.000 0.809 266 L CB -0.695 41.318 42.059 -0.076 0.000 0.933 266 L HN 0.177 nan 8.230 nan 0.000 0.449 267 A N -0.690 122.101 122.820 -0.050 0.000 1.935 267 A HA -0.106 4.111 4.320 -0.171 0.000 0.214 267 A C 2.211 179.813 177.584 0.030 0.000 1.178 267 A CA 1.047 53.070 52.037 -0.023 0.000 0.640 267 A CB -0.397 18.584 19.000 -0.031 0.000 0.825 267 A HN 0.512 nan 8.150 nan 0.000 0.447 268 Q N 0.163 120.016 119.800 0.089 0.000 2.079 268 Q HA -0.164 4.073 4.340 -0.171 0.000 0.200 268 Q C 2.141 178.253 176.000 0.188 0.000 0.974 268 Q CA 2.083 57.999 55.803 0.189 0.000 0.840 268 Q CB -0.272 28.642 28.738 0.294 0.000 0.898 268 Q HN 0.513 nan 8.270 nan 0.000 0.430 269 R N 0.059 120.538 120.500 -0.034 0.000 2.080 269 R HA -0.051 4.186 4.340 -0.171 0.000 0.236 269 R C 2.058 178.273 176.300 -0.141 0.000 1.137 269 R CA 1.937 57.778 56.100 -0.431 0.000 0.943 269 R CB -1.053 28.832 30.300 -0.692 0.000 0.846 269 R HN 0.324 nan 8.270 nan 0.000 0.431 270 A N 0.541 123.313 122.820 -0.080 0.000 1.917 270 A HA -0.171 4.046 4.320 -0.171 0.000 0.219 270 A C 2.109 179.725 177.584 0.052 0.000 1.182 270 A CA 1.734 53.758 52.037 -0.022 0.000 0.633 270 A CB -0.823 18.161 19.000 -0.026 0.000 0.819 270 A HN 0.404 nan 8.150 nan 0.000 0.448 271 L N -0.150 121.112 121.223 0.065 0.000 2.056 271 L HA -0.122 4.115 4.340 -0.171 0.000 0.207 271 L C 1.630 178.576 176.870 0.126 0.000 1.078 271 L CA 2.550 57.448 54.840 0.096 0.000 0.749 271 L CB -0.642 41.469 42.059 0.088 0.000 0.901 271 L HN 0.322 nan 8.230 nan 0.000 0.433 272 D N -0.558 119.928 120.400 0.144 0.000 2.097 272 D HA -0.153 4.384 4.640 -0.171 0.000 0.195 272 D C 2.139 178.545 176.300 0.177 0.000 0.989 272 D CA 1.116 55.221 54.000 0.174 0.000 0.827 272 D CB -0.036 40.922 40.800 0.263 0.000 0.966 272 D HN 0.314 nan 8.370 nan 0.000 0.456 273 E N 0.540 120.846 120.200 0.176 0.000 2.051 273 E HA -0.133 4.114 4.350 -0.171 0.000 0.192 273 E C 2.109 178.958 176.600 0.416 0.000 0.991 273 E CA 1.061 57.638 56.400 0.295 0.000 0.799 273 E CB -0.496 29.349 29.700 0.242 0.000 0.748 273 E HN 0.233 nan 8.360 nan 0.000 0.449 274 A N 0.722 123.757 122.820 0.359 0.000 1.902 274 A HA -0.177 4.040 4.320 -0.171 0.000 0.217 274 A C 2.482 180.173 177.584 0.178 0.000 1.181 274 A CA 2.269 54.487 52.037 0.303 0.000 0.623 274 A CB -0.958 18.179 19.000 0.228 0.000 0.818 274 A HN 0.280 nan 8.150 nan 0.000 0.443 275 T N 0.113 114.756 114.554 0.149 0.000 2.674 275 T HA -0.143 4.104 4.350 -0.171 0.000 0.265 275 T C 1.930 176.678 174.700 0.079 0.000 1.039 275 T CA 1.736 63.896 62.100 0.101 0.000 1.150 275 T CB -0.245 68.678 68.868 0.092 0.000 0.864 275 T HN 0.556 nan 8.240 nan 0.000 0.427 276 K N 0.057 120.520 120.400 0.106 0.000 2.074 276 K HA -0.153 4.064 4.320 -0.171 0.000 0.209 276 K C 2.155 178.776 176.600 0.034 0.000 1.048 276 K CA 1.574 57.911 56.287 0.083 0.000 0.926 276 K CB -0.358 32.218 32.500 0.126 0.000 0.713 276 K HN 0.351 nan 8.250 nan 0.000 0.444 277 Y N 1.101 121.324 120.300 -0.129 0.000 2.242 277 Y HA -0.166 4.279 4.550 -0.174 0.000 0.291 277 Y C 2.162 177.934 175.900 -0.214 0.000 1.137 277 Y CA 1.232 59.139 58.100 -0.322 0.000 1.181 277 Y CB -0.193 37.704 38.460 -0.937 0.000 0.989 277 Y HN 0.047 nan 8.280 nan 0.000 0.527 278 A N -0.873 121.910 122.820 -0.062 0.000 2.121 278 A HA -0.079 4.138 4.320 -0.171 0.000 0.218 278 A C 1.645 179.169 177.584 -0.100 0.000 1.154 278 A CA 1.191 53.192 52.037 -0.060 0.000 0.679 278 A CB -0.646 18.372 19.000 0.030 0.000 0.795 278 A HN 0.398 nan 8.150 nan 0.000 0.458 279 L N -0.946 120.217 121.223 -0.100 0.000 2.628 279 L HA 0.226 4.464 4.340 -0.171 0.000 0.229 279 L C 1.479 178.275 176.870 -0.123 0.000 1.137 279 L CA 0.980 55.769 54.840 -0.084 0.000 0.909 279 L CB -0.297 41.739 42.059 -0.038 0.000 1.137 279 L HN 0.461 nan 8.230 nan 0.000 0.470 280 E N -1.515 118.556 120.200 -0.214 0.000 2.564 280 E HA 0.121 4.368 4.350 -0.171 0.000 0.203 280 E C 0.463 176.887 176.600 -0.293 0.000 0.867 280 E CA -0.389 55.871 56.400 -0.233 0.000 1.250 280 E CB 0.727 30.274 29.700 -0.255 0.000 1.215 280 E HN 0.002 nan 8.360 nan 0.000 0.566 281 R N 2.427 122.632 120.500 -0.491 0.000 2.590 281 R HA 0.117 4.354 4.340 -0.171 0.000 0.274 281 R C -0.735 175.445 176.300 -0.201 0.000 1.061 281 R CA 0.600 56.443 56.100 -0.428 0.000 1.081 281 R CB 0.426 30.319 30.300 -0.677 0.000 0.984 281 R HN -0.192 nan 8.270 nan 0.000 0.448 282 K N 1.956 122.283 120.400 -0.121 0.000 2.371 282 K HA 0.448 4.665 4.320 -0.171 0.000 0.251 282 K C -1.281 175.314 176.600 -0.007 0.000 0.934 282 K CA -0.797 55.462 56.287 -0.046 0.000 0.798 282 K CB 2.305 34.773 32.500 -0.052 0.000 1.204 282 K HN 0.869 nan 8.250 nan 0.000 0.427 283 T N -1.347 113.263 114.554 0.093 0.000 3.105 283 T HA 0.417 4.664 4.350 -0.171 0.000 0.321 283 T C -0.242 174.638 174.700 0.300 0.000 1.135 283 T CA -0.643 61.507 62.100 0.082 0.000 1.053 283 T CB 0.176 69.130 68.868 0.144 0.000 1.133 283 T HN 0.582 nan 8.240 nan 0.000 0.463 284 F N 1.464 121.459 119.950 0.075 0.000 3.093 284 F HA -0.085 4.354 4.527 -0.147 0.000 0.287 284 F C 1.729 177.570 175.800 0.069 0.000 0.882 284 F CA 1.528 59.572 58.000 0.073 0.000 1.063 284 F CB -1.886 37.171 39.000 0.095 0.000 1.097 284 F HN 1.650 nan 8.300 nan 0.000 0.604 285 G N -0.832 108.042 108.800 0.124 0.000 2.205 285 G HA2 -0.346 3.511 3.960 -0.171 0.000 0.261 285 G HA3 -0.346 3.511 3.960 -0.171 0.000 0.261 285 G C 0.286 175.202 174.900 0.028 0.000 0.980 285 G CA 0.572 45.709 45.100 0.061 0.000 0.632 285 G HN 0.532 nan 8.290 nan 0.000 0.533 286 K N -0.530 119.888 120.400 0.031 0.000 2.259 286 K HA 0.713 4.930 4.320 -0.171 0.000 0.249 286 K C -0.109 176.418 176.600 -0.122 0.000 0.942 286 K CA -1.201 55.017 56.287 -0.114 0.000 0.816 286 K CB 1.989 34.292 32.500 -0.328 0.000 1.155 286 K HN 0.032 nan 8.250 nan 0.000 0.428 287 L N 3.137 124.275 121.223 -0.142 0.000 2.540 287 L HA -0.073 4.164 4.340 -0.171 0.000 0.276 287 L C 0.846 177.637 176.870 -0.131 0.000 1.212 287 L CA 0.450 55.218 54.840 -0.120 0.000 0.893 287 L CB 0.173 42.166 42.059 -0.109 0.000 1.138 287 L HN 0.664 nan 8.230 nan 0.000 0.491 288 L N 4.536 125.740 121.223 -0.032 0.000 2.051 288 L HA -0.246 3.991 4.340 -0.171 0.000 0.214 288 L C 2.315 179.211 176.870 0.044 0.000 1.076 288 L CA 2.238 57.137 54.840 0.098 0.000 0.758 288 L CB -1.151 40.946 42.059 0.063 0.000 0.890 288 L HN 0.887 nan 8.230 nan 0.000 0.433 289 A N -1.517 121.292 122.820 -0.018 0.000 2.125 289 A HA -0.185 4.032 4.320 -0.171 0.000 0.219 289 A C 2.140 179.699 177.584 -0.041 0.000 1.156 289 A CA 1.436 53.468 52.037 -0.009 0.000 0.671 289 A CB -0.452 18.541 19.000 -0.013 0.000 0.794 289 A HN 0.563 nan 8.150 nan 0.000 0.459 290 E N -0.686 119.435 120.200 -0.131 0.000 2.442 290 E HA -0.014 4.233 4.350 -0.171 0.000 0.195 290 E C -0.273 176.193 176.600 -0.222 0.000 1.030 290 E CA -0.102 56.186 56.400 -0.187 0.000 0.869 290 E CB 0.031 29.584 29.700 -0.244 0.000 0.857 290 E HN 0.646 nan 8.360 nan 0.000 0.505 291 H N 1.238 120.289 119.070 -0.031 0.000 2.800 291 H HA 0.041 4.458 4.556 -0.232 0.000 0.291 291 H C 0.848 176.117 175.328 -0.098 0.000 1.076 291 H CA 0.116 56.126 56.048 -0.063 0.000 1.452 291 H CB 1.242 30.976 29.762 -0.046 0.000 1.461 291 H HN 0.179 nan 8.280 nan 0.000 0.488 292 Q N 3.176 122.938 119.800 -0.063 0.000 2.152 292 Q HA -0.151 4.086 4.340 -0.171 0.000 0.206 292 Q C 2.023 177.828 176.000 -0.325 0.000 0.985 292 Q CA 1.604 57.251 55.803 -0.260 0.000 0.863 292 Q CB -0.090 28.401 28.738 -0.411 0.000 0.904 292 Q HN 0.965 nan 8.270 nan 0.000 0.422 293 G N 1.214 109.898 108.800 -0.192 0.000 2.476 293 G HA2 -0.260 3.597 3.960 -0.171 0.000 0.218 293 G HA3 -0.260 3.597 3.960 -0.171 0.000 0.218 293 G C 1.362 176.263 174.900 0.001 0.000 1.164 293 G CA 1.031 46.061 45.100 -0.117 0.000 0.768 293 G HN 0.334 nan 8.290 nan 0.000 0.560 294 I N 1.959 122.558 120.570 0.048 0.000 2.286 294 I HA -0.120 3.947 4.170 -0.171 0.000 0.245 294 I C 3.188 179.373 176.117 0.114 0.000 1.104 294 I CA 1.667 63.022 61.300 0.091 0.000 1.397 294 I CB -1.131 36.937 38.000 0.113 0.000 1.072 294 I HN 0.384 nan 8.210 nan 0.000 0.417 295 S N 1.454 117.219 115.700 0.108 0.000 2.383 295 S HA -0.185 4.182 4.470 -0.171 0.000 0.229 295 S C 2.052 176.823 174.600 0.285 0.000 1.030 295 S CA 1.050 59.345 58.200 0.159 0.000 1.002 295 S CB -0.831 62.452 63.200 0.138 0.000 0.829 295 S HN 0.226 nan 8.310 nan 0.000 0.467 296 F N 1.591 121.556 119.950 0.025 0.000 2.146 296 F HA 0.157 4.702 4.527 0.030 0.000 0.298 296 F C 2.191 178.005 175.800 0.023 0.000 1.096 296 F CA 0.065 58.077 58.000 0.019 0.000 1.275 296 F CB -1.212 37.797 39.000 0.015 0.000 1.008 296 F HN 0.263 nan 8.300 nan 0.000 0.480 297 L N -0.397 120.961 121.223 0.225 0.000 2.046 297 L HA -0.170 4.067 4.340 -0.171 0.000 0.208 297 L C 2.093 179.024 176.870 0.103 0.000 1.077 297 L CA 1.547 56.467 54.840 0.133 0.000 0.747 297 L CB -1.047 41.078 42.059 0.110 0.000 0.896 297 L HN 0.005 nan 8.230 nan 0.000 0.432 298 L N -0.058 121.231 121.223 0.110 0.000 2.046 298 L HA -0.116 4.121 4.340 -0.171 0.000 0.208 298 L C 2.668 179.578 176.870 0.068 0.000 1.077 298 L CA 1.989 56.882 54.840 0.088 0.000 0.747 298 L CB -1.574 40.539 42.059 0.090 0.000 0.896 298 L HN 0.387 nan 8.230 nan 0.000 0.432 299 A N -0.962 121.898 122.820 0.068 0.000 1.902 299 A HA -0.206 4.011 4.320 -0.171 0.000 0.217 299 A C 2.022 179.610 177.584 0.006 0.000 1.181 299 A CA 1.829 53.880 52.037 0.023 0.000 0.623 299 A CB -0.607 18.384 19.000 -0.015 0.000 0.818 299 A HN 0.408 nan 8.150 nan 0.000 0.443 300 D N -0.533 119.876 120.400 0.015 0.000 2.144 300 D HA -0.113 4.424 4.640 -0.171 0.000 0.200 300 D C 1.996 178.312 176.300 0.026 0.000 0.978 300 D CA 1.240 55.247 54.000 0.012 0.000 0.833 300 D CB -0.326 40.485 40.800 0.018 0.000 0.961 300 D HN 0.489 nan 8.370 nan 0.000 0.470 301 M N 0.479 120.100 119.600 0.036 0.000 2.086 301 M HA -0.145 4.232 4.480 -0.171 0.000 0.261 301 M C 2.302 178.625 176.300 0.037 0.000 1.067 301 M CA 1.618 56.940 55.300 0.037 0.000 1.116 301 M CB -0.156 32.473 32.600 0.049 0.000 1.348 301 M HN -0.021 nan 8.290 nan 0.000 0.407 302 A N -0.126 122.716 122.820 0.036 0.000 1.933 302 A HA -0.210 4.007 4.320 -0.171 0.000 0.218 302 A C 2.187 179.784 177.584 0.023 0.000 1.175 302 A CA 1.719 53.775 52.037 0.031 0.000 0.628 302 A CB -0.736 18.278 19.000 0.025 0.000 0.814 302 A HN 0.556 nan 8.150 nan 0.000 0.444 303 M N -0.399 119.211 119.600 0.017 0.000 2.073 303 M HA -0.243 4.134 4.480 -0.171 0.000 0.258 303 M C 1.989 178.320 176.300 0.051 0.000 1.070 303 M CA 2.213 57.522 55.300 0.014 0.000 1.103 303 M CB -0.216 32.386 32.600 0.004 0.000 1.321 303 M HN 0.372 nan 8.290 nan 0.000 0.405 304 K N -0.800 119.646 120.400 0.077 0.000 2.097 304 K HA -0.092 4.125 4.320 -0.171 0.000 0.205 304 K C 1.760 178.436 176.600 0.127 0.000 1.050 304 K CA 1.356 57.727 56.287 0.139 0.000 0.938 304 K CB -0.202 32.334 32.500 0.060 0.000 0.718 304 K HN 0.256 nan 8.250 nan 0.000 0.442 305 V N 1.931 121.888 119.914 0.071 0.000 2.307 305 V HA -0.207 3.810 4.120 -0.171 0.000 0.245 305 V C 2.155 178.289 176.094 0.067 0.000 1.045 305 V CA 1.697 64.038 62.300 0.068 0.000 1.024 305 V CB -0.331 31.528 31.823 0.059 0.000 0.651 305 V HN 0.274 nan 8.190 nan 0.000 0.449 306 E N -0.206 120.017 120.200 0.037 0.000 2.110 306 E HA -0.174 4.073 4.350 -0.171 0.000 0.193 306 E C 2.117 178.707 176.600 -0.018 0.000 0.988 306 E CA 0.972 57.367 56.400 -0.008 0.000 0.804 306 E CB -0.353 29.325 29.700 -0.037 0.000 0.745 306 E HN 0.345 nan 8.360 nan 0.000 0.458 307 L N 0.682 121.924 121.223 0.032 0.000 2.027 307 L HA -0.050 4.187 4.340 -0.171 0.000 0.206 307 L C 2.299 179.210 176.870 0.068 0.000 1.074 307 L CA 1.715 56.561 54.840 0.010 0.000 0.745 307 L CB -1.162 40.913 42.059 0.025 0.000 0.898 307 L HN 0.035 nan 8.230 nan 0.000 0.433 308 A N -0.852 122.114 122.820 0.244 0.000 1.930 308 A HA -0.224 3.993 4.320 -0.171 0.000 0.217 308 A C 2.504 180.167 177.584 0.132 0.000 1.175 308 A CA 1.613 53.827 52.037 0.293 0.000 0.627 308 A CB -0.528 18.633 19.000 0.268 0.000 0.815 308 A HN 0.384 nan 8.150 nan 0.000 0.443 309 R N -0.957 119.555 120.500 0.020 0.000 2.081 309 R HA -0.118 4.119 4.340 -0.171 0.000 0.235 309 R C 1.859 177.863 176.300 -0.495 0.000 1.131 309 R CA 1.526 57.474 56.100 -0.254 0.000 0.960 309 R CB -0.383 29.841 30.300 -0.127 0.000 0.856 309 R HN 0.358 nan 8.270 nan 0.000 0.436 310 L N 1.028 122.122 121.223 -0.217 0.000 2.083 310 L HA -0.155 4.082 4.340 -0.171 0.000 0.209 310 L C 2.553 179.359 176.870 -0.107 0.000 1.083 310 L CA 2.209 56.961 54.840 -0.147 0.000 0.752 310 L CB -0.788 41.206 42.059 -0.109 0.000 0.899 310 L HN 0.396 nan 8.230 nan 0.000 0.433 311 S N -0.900 114.766 115.700 -0.058 0.000 2.368 311 S HA -0.253 4.115 4.470 -0.171 0.000 0.224 311 S C 2.158 176.819 174.600 0.102 0.000 1.029 311 S CA 1.302 59.523 58.200 0.035 0.000 0.988 311 S CB -1.104 62.138 63.200 0.070 0.000 0.838 311 S HN 0.559 nan 8.310 nan 0.000 0.462 312 Y N 1.719 122.077 120.300 0.097 0.000 2.314 312 Y HA 0.196 4.643 4.550 -0.172 0.000 0.293 312 Y C 2.235 178.195 175.900 0.099 0.000 1.129 312 Y CA 0.887 59.042 58.100 0.093 0.000 1.201 312 Y CB -1.097 37.410 38.460 0.078 0.000 0.999 312 Y HN 0.254 nan 8.280 nan 0.000 0.541 313 Q N 0.238 119.953 119.800 -0.142 0.000 2.050 313 Q HA -0.201 4.036 4.340 -0.171 0.000 0.202 313 Q C 2.371 178.436 176.000 0.108 0.000 0.980 313 Q CA 1.869 57.663 55.803 -0.015 0.000 0.840 313 Q CB -0.227 28.437 28.738 -0.124 0.000 0.898 313 Q HN 0.377 nan 8.270 nan 0.000 0.424 314 R N 0.908 121.443 120.500 0.059 0.000 2.073 314 R HA -0.127 4.110 4.340 -0.171 0.000 0.234 314 R C 1.988 178.342 176.300 0.089 0.000 1.134 314 R CA 1.789 57.911 56.100 0.035 0.000 0.952 314 R CB -0.763 29.504 30.300 -0.055 0.000 0.850 314 R HN 0.260 nan 8.270 nan 0.000 0.433 315 A N -0.009 122.896 122.820 0.142 0.000 1.933 315 A HA 0.001 4.218 4.320 -0.171 0.000 0.218 315 A C 2.341 180.032 177.584 0.179 0.000 1.175 315 A CA 1.723 53.880 52.037 0.200 0.000 0.628 315 A CB -0.949 18.191 19.000 0.233 0.000 0.814 315 A HN 0.503 nan 8.150 nan 0.000 0.444 316 A N -1.489 121.450 122.820 0.199 0.000 1.872 316 A HA -0.103 4.114 4.320 -0.171 0.000 0.214 316 A C 1.990 179.665 177.584 0.152 0.000 1.187 316 A CA 1.446 53.583 52.037 0.167 0.000 0.614 316 A CB -0.958 18.171 19.000 0.215 0.000 0.826 316 A HN 0.843 nan 8.150 nan 0.000 0.442 317 W N 1.091 122.400 121.300 0.016 0.000 2.338 317 W HA -0.218 4.340 4.660 -0.171 0.000 0.304 317 W C 1.961 178.467 176.519 -0.022 0.000 1.212 317 W CA 2.222 59.556 57.345 -0.018 0.000 1.264 317 W CB -0.124 29.299 29.460 -0.061 0.000 1.142 317 W HN 0.415 nan 8.180 nan 0.000 0.512 318 E N 0.590 120.792 120.200 0.004 0.000 2.023 318 E HA -0.279 3.968 4.350 -0.171 0.000 0.196 318 E C 1.987 178.473 176.600 -0.191 0.000 1.003 318 E CA 2.197 58.505 56.400 -0.152 0.000 0.809 318 E CB -0.902 28.845 29.700 0.078 0.000 0.755 318 E HN 0.296 nan 8.360 nan 0.000 0.449 319 I N 0.857 121.389 120.570 -0.064 0.000 2.394 319 I HA -0.193 3.875 4.170 -0.171 0.000 0.251 319 I C 1.228 177.286 176.117 -0.098 0.000 1.136 319 I CA 1.457 62.728 61.300 -0.048 0.000 1.425 319 I CB -0.247 37.757 38.000 0.007 0.000 1.079 319 I HN 0.070 nan 8.210 nan 0.000 0.425 320 D N -0.349 119.969 120.400 -0.137 0.000 2.219 320 D HA -0.078 4.459 4.640 -0.171 0.000 0.205 320 D C 2.230 178.389 176.300 -0.235 0.000 0.970 320 D CA 0.966 54.885 54.000 -0.135 0.000 0.851 320 D CB 0.004 40.750 40.800 -0.091 0.000 0.943 320 D HN 0.241 nan 8.370 nan 0.000 0.488 321 S N -1.078 114.371 115.700 -0.418 0.000 2.561 321 S HA 0.186 4.553 4.470 -0.171 0.000 0.225 321 S C 1.565 176.006 174.600 -0.266 0.000 0.977 321 S CA 0.697 58.609 58.200 -0.480 0.000 0.926 321 S CB 0.420 63.084 63.200 -0.893 0.000 0.769 321 S HN 0.461 nan 8.310 nan 0.000 0.533 322 G N 1.476 110.168 108.800 -0.180 0.000 2.157 322 G HA2 -0.216 3.641 3.960 -0.171 0.000 0.239 322 G HA3 -0.216 3.641 3.960 -0.171 0.000 0.239 322 G C -0.020 174.835 174.900 -0.074 0.000 0.982 322 G CA -0.441 44.599 45.100 -0.100 0.000 0.650 322 G HN 0.447 nan 8.290 nan 0.000 0.527 323 R N -0.201 120.245 120.500 -0.089 0.000 2.668 323 R HA 0.581 4.818 4.340 -0.171 0.000 0.279 323 R C 0.544 176.852 176.300 0.014 0.000 0.976 323 R CA -0.971 55.109 56.100 -0.032 0.000 0.978 323 R CB 1.278 31.558 30.300 -0.033 0.000 1.133 323 R HN 0.240 nan 8.270 nan 0.000 0.484 324 R N 2.281 122.807 120.500 0.043 0.000 2.421 324 R HA -0.041 4.196 4.340 -0.171 0.000 0.305 324 R C 0.226 176.604 176.300 0.130 0.000 1.039 324 R CA 0.139 56.283 56.100 0.073 0.000 1.003 324 R CB 0.348 30.687 30.300 0.066 0.000 0.959 324 R HN 0.692 nan 8.270 nan 0.000 0.427 325 N N 3.053 121.845 118.700 0.154 0.000 2.275 325 N HA -0.017 4.620 4.740 -0.171 0.000 0.236 325 N C 0.102 175.749 175.510 0.230 0.000 1.154 325 N CA -0.257 52.945 53.050 0.254 0.000 0.866 325 N CB 0.575 39.197 38.487 0.226 0.000 1.093 325 N HN 0.512 nan 8.380 nan 0.000 0.515 326 T N 0.352 115.009 114.554 0.171 0.000 2.620 326 T HA -0.260 3.987 4.350 -0.171 0.000 0.267 326 T C 1.271 176.062 174.700 0.153 0.000 1.044 326 T CA 1.866 64.054 62.100 0.148 0.000 1.161 326 T CB -0.598 68.347 68.868 0.129 0.000 0.862 326 T HN 0.439 nan 8.240 nan 0.000 0.438 327 Y N 0.886 121.176 120.300 -0.017 0.000 2.128 327 Y HA -0.232 4.216 4.550 -0.171 0.000 0.284 327 Y C 2.122 177.952 175.900 -0.117 0.000 1.154 327 Y CA 1.190 59.216 58.100 -0.124 0.000 1.149 327 Y CB -0.588 37.703 38.460 -0.283 0.000 0.976 327 Y HN 0.268 nan 8.280 nan 0.000 0.505 328 Y N -0.476 119.875 120.300 0.086 0.000 2.263 328 Y HA -0.007 4.439 4.550 -0.172 0.000 0.292 328 Y C 2.619 178.531 175.900 0.019 0.000 1.130 328 Y CA 0.891 58.989 58.100 -0.003 0.000 1.179 328 Y CB -1.115 37.422 38.460 0.129 0.000 0.998 328 Y HN 0.223 nan 8.280 nan 0.000 0.532 329 A N -0.611 122.331 122.820 0.204 0.000 1.877 329 A HA -0.170 4.048 4.320 -0.171 0.000 0.216 329 A C 2.401 180.042 177.584 0.096 0.000 1.186 329 A CA 2.085 54.212 52.037 0.150 0.000 0.620 329 A CB -0.968 18.113 19.000 0.136 0.000 0.822 329 A HN 0.364 nan 8.150 nan 0.000 0.443 330 S N -0.381 115.352 115.700 0.055 0.000 2.406 330 S HA -0.003 4.364 4.470 -0.171 0.000 0.228 330 S C 1.764 176.368 174.600 0.008 0.000 1.020 330 S CA 1.071 59.286 58.200 0.025 0.000 0.965 330 S CB -0.396 62.812 63.200 0.015 0.000 0.798 330 S HN 0.524 nan 8.310 nan 0.000 0.488 331 I N 1.569 122.113 120.570 -0.043 0.000 2.202 331 I HA -0.198 3.869 4.170 -0.171 0.000 0.242 331 I C 2.693 178.854 176.117 0.073 0.000 1.091 331 I CA 1.134 62.405 61.300 -0.048 0.000 1.368 331 I CB -0.449 37.447 38.000 -0.175 0.000 1.058 331 I HN 0.277 nan 8.210 nan 0.000 0.410 332 A N 0.396 123.280 122.820 0.107 0.000 1.898 332 A HA -0.211 4.006 4.320 -0.171 0.000 0.216 332 A C 2.385 180.068 177.584 0.164 0.000 1.181 332 A CA 1.429 53.569 52.037 0.172 0.000 0.620 332 A CB -0.415 18.707 19.000 0.203 0.000 0.819 332 A HN 0.176 nan 8.150 nan 0.000 0.442 333 K N 0.155 120.629 120.400 0.122 0.000 2.026 333 K HA -0.076 4.141 4.320 -0.171 0.000 0.208 333 K C 2.190 178.850 176.600 0.099 0.000 1.048 333 K CA 1.549 57.900 56.287 0.107 0.000 0.929 333 K CB -0.589 31.960 32.500 0.082 0.000 0.713 333 K HN 0.358 nan 8.250 nan 0.000 0.439 334 A N -0.124 122.749 122.820 0.089 0.000 1.873 334 A HA -0.189 4.028 4.320 -0.171 0.000 0.215 334 A C 2.223 179.861 177.584 0.089 0.000 1.186 334 A CA 1.463 53.546 52.037 0.076 0.000 0.616 334 A CB -0.814 18.224 19.000 0.063 0.000 0.823 334 A HN 0.475 nan 8.150 nan 0.000 0.442 335 Y N 0.298 120.607 120.300 0.015 0.000 2.220 335 Y HA 0.076 4.522 4.550 -0.173 0.000 0.291 335 Y C 2.666 178.576 175.900 0.016 0.000 1.129 335 Y CA 1.003 59.110 58.100 0.012 0.000 1.161 335 Y CB -0.464 38.000 38.460 0.007 0.000 0.997 335 Y HN 0.300 nan 8.280 nan 0.000 0.522 336 A N 0.633 123.476 122.820 0.038 0.000 1.883 336 A HA -0.165 4.052 4.320 -0.171 0.000 0.217 336 A C 2.425 179.927 177.584 -0.136 0.000 1.186 336 A CA 2.041 54.050 52.037 -0.046 0.000 0.624 336 A CB -1.559 17.472 19.000 0.052 0.000 0.822 336 A HN 0.594 nan 8.150 nan 0.000 0.444 337 A N 0.118 122.902 122.820 -0.059 0.000 1.892 337 A HA -0.247 3.970 4.320 -0.171 0.000 0.218 337 A C 1.813 179.355 177.584 -0.069 0.000 1.188 337 A CA 2.093 54.122 52.037 -0.013 0.000 0.631 337 A CB -0.700 18.343 19.000 0.073 0.000 0.822 337 A HN 0.492 nan 8.150 nan 0.000 0.447 338 D N 0.033 120.358 120.400 -0.124 0.000 2.084 338 D HA -0.150 4.388 4.640 -0.171 0.000 0.194 338 D C 1.877 178.060 176.300 -0.196 0.000 0.990 338 D CA 1.869 55.779 54.000 -0.149 0.000 0.826 338 D CB -0.536 40.168 40.800 -0.160 0.000 0.971 338 D HN 0.663 nan 8.370 nan 0.000 0.453 339 I N -0.928 119.447 120.570 -0.326 0.000 2.676 339 I HA 0.027 4.094 4.170 -0.171 0.000 0.259 339 I C 2.095 178.115 176.117 -0.162 0.000 1.194 339 I CA 0.945 62.079 61.300 -0.277 0.000 1.473 339 I CB -0.534 37.211 38.000 -0.424 0.000 1.096 339 I HN -0.134 nan 8.210 nan 0.000 0.443 340 A N 1.418 124.145 122.820 -0.156 0.000 1.930 340 A HA -0.174 4.043 4.320 -0.171 0.000 0.217 340 A C 2.074 179.612 177.584 -0.077 0.000 1.175 340 A CA 2.119 54.082 52.037 -0.123 0.000 0.627 340 A CB -1.154 17.734 19.000 -0.186 0.000 0.815 340 A HN 0.568 nan 8.150 nan 0.000 0.443 341 N N -0.568 118.091 118.700 -0.068 0.000 2.270 341 N HA -0.105 4.532 4.740 -0.171 0.000 0.181 341 N C 1.955 177.439 175.510 -0.043 0.000 1.016 341 N CA 1.400 54.424 53.050 -0.044 0.000 0.870 341 N CB -0.160 38.305 38.487 -0.037 0.000 0.979 341 N HN 0.637 nan 8.380 nan 0.000 0.431 342 Q N -0.234 119.532 119.800 -0.057 0.000 2.083 342 Q HA -0.005 4.232 4.340 -0.171 0.000 0.198 342 Q C 1.605 177.591 176.000 -0.025 0.000 0.969 342 Q CA 0.824 56.603 55.803 -0.041 0.000 0.838 342 Q CB 0.015 28.723 28.738 -0.051 0.000 0.900 342 Q HN 0.252 nan 8.270 nan 0.000 0.436 343 L N 0.364 121.568 121.223 -0.032 0.000 2.056 343 L HA -0.136 4.101 4.340 -0.171 0.000 0.207 343 L C 2.306 179.170 176.870 -0.009 0.000 1.078 343 L CA 1.602 56.434 54.840 -0.013 0.000 0.749 343 L CB -0.737 41.312 42.059 -0.018 0.000 0.901 343 L HN 0.173 nan 8.230 nan 0.000 0.433 344 A N -1.659 121.146 122.820 -0.025 0.000 1.883 344 A HA -0.288 3.930 4.320 -0.171 0.000 0.217 344 A C 2.503 180.075 177.584 -0.021 0.000 1.186 344 A CA 2.533 54.551 52.037 -0.031 0.000 0.624 344 A CB -1.097 17.881 19.000 -0.037 0.000 0.822 344 A HN 0.404 nan 8.150 nan 0.000 0.444 345 T N -1.184 113.363 114.554 -0.011 0.000 2.904 345 T HA -0.092 4.155 4.350 -0.171 0.000 0.267 345 T C 1.455 176.165 174.700 0.017 0.000 1.059 345 T CA 1.576 63.678 62.100 0.002 0.000 1.137 345 T CB -0.473 68.396 68.868 0.002 0.000 0.879 345 T HN 0.422 nan 8.240 nan 0.000 0.467 346 D N 0.900 121.313 120.400 0.022 0.000 2.183 346 D HA 0.109 4.646 4.640 -0.171 0.000 0.203 346 D C 2.239 178.580 176.300 0.069 0.000 0.969 346 D CA 1.033 55.059 54.000 0.042 0.000 0.842 346 D CB -0.332 40.493 40.800 0.041 0.000 0.957 346 D HN 0.514 nan 8.370 nan 0.000 0.484 347 A N 0.519 123.376 122.820 0.061 0.000 1.898 347 A HA -0.095 4.122 4.320 -0.171 0.000 0.216 347 A C 2.430 180.084 177.584 0.116 0.000 1.181 347 A CA 0.825 52.926 52.037 0.106 0.000 0.620 347 A CB -0.629 18.404 19.000 0.055 0.000 0.819 347 A HN 0.129 nan 8.150 nan 0.000 0.442 348 V N 0.006 119.931 119.914 0.020 0.000 2.594 348 V HA -0.253 3.764 4.120 -0.171 0.000 0.253 348 V C 2.674 178.807 176.094 0.066 0.000 1.069 348 V CA 2.295 64.589 62.300 -0.009 0.000 1.082 348 V CB -0.606 31.214 31.823 -0.006 0.000 0.680 348 V HN 0.710 nan 8.190 nan 0.000 0.469 349 Q N 0.396 120.242 119.800 0.077 0.000 2.096 349 Q HA -0.104 4.133 4.340 -0.171 0.000 0.197 349 Q C 2.170 178.227 176.000 0.096 0.000 0.964 349 Q CA 2.113 57.957 55.803 0.068 0.000 0.838 349 Q CB -0.376 28.394 28.738 0.054 0.000 0.906 349 Q HN 0.569 nan 8.270 nan 0.000 0.444 350 V N -0.932 119.064 119.914 0.136 0.000 2.970 350 V HA -0.014 4.003 4.120 -0.171 0.000 0.260 350 V C 1.425 177.601 176.094 0.136 0.000 1.100 350 V CA 1.141 63.531 62.300 0.150 0.000 1.122 350 V CB -0.673 31.248 31.823 0.164 0.000 0.721 350 V HN 0.281 nan 8.190 nan 0.000 0.483 351 F N 1.983 121.834 119.950 -0.164 0.000 2.558 351 F HA 0.490 4.915 4.527 -0.169 0.000 0.298 351 F C 2.004 177.630 175.800 -0.290 0.000 1.119 351 F CA 0.851 58.519 58.000 -0.553 0.000 1.451 351 F CB -0.451 38.170 39.000 -0.631 0.000 1.091 351 F HN 0.513 nan 8.300 nan 0.000 0.563 352 G N 0.454 109.283 108.800 0.049 0.000 2.574 352 G HA2 -0.340 3.517 3.960 -0.171 0.000 0.286 352 G HA3 -0.340 3.517 3.960 -0.171 0.000 0.286 352 G C 1.382 176.281 174.900 -0.001 0.000 1.212 352 G CA -0.017 45.100 45.100 0.028 0.000 0.979 352 G HN 0.540 nan 8.290 nan 0.000 0.557 353 G N -0.138 108.654 108.800 -0.013 0.000 2.469 353 G HA2 -0.213 3.644 3.960 -0.171 0.000 0.220 353 G HA3 -0.213 3.644 3.960 -0.171 0.000 0.220 353 G C 1.517 176.405 174.900 -0.020 0.000 1.136 353 G CA 1.682 46.778 45.100 -0.006 0.000 0.759 353 G HN 0.845 nan 8.290 nan 0.000 0.562 354 N N 0.363 118.968 118.700 -0.160 0.000 2.381 354 N HA 0.004 4.641 4.740 -0.171 0.000 0.182 354 N C 2.257 177.566 175.510 -0.335 0.000 1.025 354 N CA 0.595 53.377 53.050 -0.446 0.000 0.888 354 N CB -0.117 37.719 38.487 -1.084 0.000 0.965 354 N HN 0.333 nan 8.380 nan 0.000 0.438 355 G N -0.207 108.497 108.800 -0.160 0.000 2.484 355 G HA2 -0.208 3.649 3.960 -0.171 0.000 0.218 355 G HA3 -0.208 3.649 3.960 -0.171 0.000 0.218 355 G C 1.049 175.936 174.900 -0.022 0.000 1.130 355 G CA 0.055 45.066 45.100 -0.148 0.000 0.784 355 G HN 0.269 nan 8.290 nan 0.000 0.543 356 F N 1.063 120.949 119.950 -0.107 0.000 2.743 356 F HA 0.293 4.718 4.527 -0.171 0.000 0.297 356 F C 1.055 176.831 175.800 -0.040 0.000 1.131 356 F CA -0.628 57.333 58.000 -0.066 0.000 1.426 356 F CB 0.135 39.107 39.000 -0.047 0.000 1.116 356 F HN 0.016 nan 8.300 nan 0.000 0.583 357 N N 0.001 118.711 118.700 0.016 0.000 2.498 357 N HA -0.008 4.629 4.740 -0.171 0.000 0.287 357 N C 0.735 176.254 175.510 0.015 0.000 1.097 357 N CA 0.263 53.327 53.050 0.024 0.000 0.973 357 N CB 1.672 40.247 38.487 0.146 0.000 1.153 357 N HN -0.064 nan 8.380 nan 0.000 0.472 358 T N 1.655 116.191 114.554 -0.029 0.000 3.051 358 T HA -0.021 4.226 4.350 -0.171 0.000 0.269 358 T C 0.958 175.638 174.700 -0.032 0.000 1.127 358 T CA 0.881 62.949 62.100 -0.053 0.000 1.107 358 T CB 0.065 68.888 68.868 -0.074 0.000 0.898 358 T HN 0.519 nan 8.240 nan 0.000 0.517 359 E N -0.072 120.137 120.200 0.015 0.000 2.442 359 E HA 0.070 4.317 4.350 -0.171 0.000 0.195 359 E C -0.387 176.041 176.600 -0.287 0.000 1.030 359 E CA 0.312 56.645 56.400 -0.112 0.000 0.869 359 E CB 0.200 29.817 29.700 -0.139 0.000 0.857 359 E HN 0.548 nan 8.360 nan 0.000 0.505 360 Y N 0.925 121.175 120.300 -0.085 0.000 2.419 360 Y HA 0.195 4.643 4.550 -0.169 0.000 0.328 360 Y C -1.285 174.475 175.900 -0.232 0.000 1.162 360 Y CA -2.406 55.608 58.100 -0.144 0.000 1.174 360 Y CB 0.954 39.301 38.460 -0.189 0.000 1.228 360 Y HN -0.171 nan 8.280 nan 0.000 0.473 361 P HA -0.073 nan 4.420 nan 0.000 0.241 361 P C 0.909 178.065 177.300 -0.241 0.000 1.191 361 P CA 0.936 63.931 63.100 -0.175 0.000 0.771 361 P CB 0.280 31.906 31.700 -0.123 0.000 0.929 362 V N -1.299 118.379 119.914 -0.392 0.000 3.052 362 V HA -0.087 3.930 4.120 -0.171 0.000 0.254 362 V C 2.191 178.153 176.094 -0.220 0.000 1.100 362 V CA 1.319 63.414 62.300 -0.342 0.000 1.112 362 V CB -1.426 30.074 31.823 -0.538 0.000 0.738 362 V HN 0.091 nan 8.190 nan 0.000 0.469 363 E N 1.856 121.939 120.200 -0.196 0.000 2.274 363 E HA -0.159 4.088 4.350 -0.171 0.000 0.194 363 E C 2.065 178.591 176.600 -0.123 0.000 0.996 363 E CA 1.410 57.722 56.400 -0.147 0.000 0.840 363 E CB -0.482 29.113 29.700 -0.176 0.000 0.772 363 E HN 0.669 nan 8.360 nan 0.000 0.491 364 K N 0.517 120.846 120.400 -0.119 0.000 2.057 364 K HA -0.132 4.085 4.320 -0.171 0.000 0.207 364 K C 1.736 178.289 176.600 -0.078 0.000 1.049 364 K CA 1.042 57.275 56.287 -0.091 0.000 0.931 364 K CB -0.091 32.360 32.500 -0.081 0.000 0.714 364 K HN 0.123 nan 8.250 nan 0.000 0.440 365 L N 1.350 122.519 121.223 -0.090 0.000 2.042 365 L HA -0.152 4.085 4.340 -0.171 0.000 0.210 365 L C 2.522 179.360 176.870 -0.054 0.000 1.076 365 L CA 1.706 56.502 54.840 -0.074 0.000 0.749 365 L CB -0.616 41.383 42.059 -0.101 0.000 0.893 365 L HN 0.361 nan 8.230 nan 0.000 0.432 366 M N -1.288 118.273 119.600 -0.064 0.000 2.132 366 M HA -0.220 4.157 4.480 -0.171 0.000 0.263 366 M C 2.418 178.690 176.300 -0.047 0.000 1.065 366 M CA 1.592 56.863 55.300 -0.048 0.000 1.122 366 M CB -0.057 32.517 32.600 -0.044 0.000 1.365 366 M HN 0.121 nan 8.290 nan 0.000 0.411 367 R N -0.052 120.412 120.500 -0.059 0.000 2.092 367 R HA -0.112 4.125 4.340 -0.171 0.000 0.231 367 R C 1.677 177.937 176.300 -0.066 0.000 1.119 367 R CA 1.474 57.535 56.100 -0.064 0.000 0.970 367 R CB -0.487 29.771 30.300 -0.071 0.000 0.864 367 R HN 0.417 nan 8.270 nan 0.000 0.440 368 D N 1.016 121.388 120.400 -0.047 0.000 2.084 368 D HA -0.112 4.426 4.640 -0.171 0.000 0.194 368 D C 1.901 178.206 176.300 0.007 0.000 0.990 368 D CA 1.597 55.581 54.000 -0.027 0.000 0.826 368 D CB -0.382 40.425 40.800 0.011 0.000 0.971 368 D HN 0.195 nan 8.370 nan 0.000 0.453 369 A N 0.874 123.723 122.820 0.047 0.000 1.948 369 A HA -0.254 3.963 4.320 -0.171 0.000 0.220 369 A C 2.044 179.669 177.584 0.068 0.000 1.177 369 A CA 2.119 54.229 52.037 0.121 0.000 0.636 369 A CB -0.516 18.505 19.000 0.036 0.000 0.815 369 A HN 0.100 nan 8.150 nan 0.000 0.449 370 K N -0.175 120.201 120.400 -0.040 0.000 2.113 370 K HA -0.161 4.056 4.320 -0.171 0.000 0.208 370 K C 1.504 177.997 176.600 -0.179 0.000 1.047 370 K CA 1.598 57.830 56.287 -0.091 0.000 0.928 370 K CB -0.599 31.837 32.500 -0.107 0.000 0.716 370 K HN 0.386 nan 8.250 nan 0.000 0.446 371 I N 0.182 120.554 120.570 -0.329 0.000 2.361 371 I HA -0.223 3.845 4.170 -0.171 0.000 0.251 371 I C 1.227 176.918 176.117 -0.709 0.000 1.133 371 I CA 1.346 62.254 61.300 -0.653 0.000 1.413 371 I CB -0.365 37.052 38.000 -0.971 0.000 1.073 371 I HN 0.208 nan 8.210 nan 0.000 0.424 372 Y N 0.439 120.544 120.300 -0.326 0.000 2.315 372 Y HA -0.209 4.239 4.550 -0.171 0.000 0.288 372 Y C 2.382 178.257 175.900 -0.043 0.000 1.154 372 Y CA 1.472 59.519 58.100 -0.088 0.000 1.229 372 Y CB -0.573 37.877 38.460 -0.017 0.000 0.980 372 Y HN 0.341 nan 8.280 nan 0.000 0.540 373 Q N -0.991 118.820 119.800 0.018 0.000 2.403 373 Q HA 0.109 4.346 4.340 -0.171 0.000 0.203 373 Q C 1.246 177.225 176.000 -0.035 0.000 0.932 373 Q CA 0.423 56.226 55.803 0.001 0.000 0.945 373 Q CB 0.320 29.046 28.738 -0.020 0.000 1.045 373 Q HN 0.556 nan 8.270 nan 0.000 0.511 374 I N -1.014 119.505 120.570 -0.086 0.000 3.518 374 I HA 0.024 4.092 4.170 -0.171 0.000 0.260 374 I C 0.211 176.329 176.117 0.002 0.000 1.148 374 I CA -0.349 60.896 61.300 -0.091 0.000 1.440 374 I CB 0.205 38.090 38.000 -0.193 0.000 1.485 374 I HN 0.050 nan 8.210 nan 0.000 0.456 375 Y N 2.072 122.294 120.300 -0.130 0.000 2.326 375 Y HA 0.348 4.795 4.550 -0.171 0.000 0.333 375 Y C 0.534 176.382 175.900 -0.087 0.000 1.240 375 Y CA -2.120 55.915 58.100 -0.108 0.000 1.365 375 Y CB -0.141 38.246 38.460 -0.121 0.000 1.289 375 Y HN 0.249 nan 8.280 nan 0.000 0.548 376 E N 0.772 120.998 120.200 0.043 0.000 2.694 376 E HA -0.132 4.115 4.350 -0.171 0.000 0.272 376 E C 0.229 176.721 176.600 -0.181 0.000 1.040 376 E CA 1.157 57.489 56.400 -0.113 0.000 0.809 376 E CB -1.653 27.975 29.700 -0.121 0.000 1.389 376 E HN 1.601 nan 8.360 nan 0.000 0.413 377 G N 0.374 109.075 108.800 -0.165 0.000 3.251 377 G HA2 -0.197 3.660 3.960 -0.171 0.000 0.680 377 G HA3 -0.197 3.660 3.960 -0.171 0.000 0.680 377 G C 0.052 174.920 174.900 -0.053 0.000 1.129 377 G CA 0.013 45.014 45.100 -0.165 0.000 0.994 377 G HN 0.155 nan 8.290 nan 0.000 0.450 378 T N 1.607 116.137 114.554 -0.039 0.000 2.939 378 T HA 0.339 4.586 4.350 -0.171 0.000 0.312 378 T C 2.181 176.875 174.700 -0.010 0.000 1.064 378 T CA 1.208 63.297 62.100 -0.019 0.000 1.136 378 T CB 0.507 69.362 68.868 -0.022 0.000 1.035 378 T HN 1.824 nan 8.240 nan 0.000 0.538 379 A N 3.640 126.459 122.820 -0.003 0.000 1.958 379 A HA -0.213 4.004 4.320 -0.171 0.000 0.221 379 A C 2.230 179.816 177.584 0.004 0.000 1.178 379 A CA 1.901 53.941 52.037 0.005 0.000 0.642 379 A CB -0.574 18.426 19.000 0.001 0.000 0.816 379 A HN 0.822 nan 8.150 nan 0.000 0.453 380 Q N -0.823 118.976 119.800 -0.000 0.000 2.046 380 Q HA -0.021 4.216 4.340 -0.171 0.000 0.200 380 Q C 1.865 177.869 176.000 0.005 0.000 0.975 380 Q CA 1.347 57.153 55.803 0.004 0.000 0.836 380 Q CB -0.428 28.312 28.738 0.003 0.000 0.896 380 Q HN 0.618 nan 8.270 nan 0.000 0.428 381 I N 0.593 121.161 120.570 -0.003 0.000 2.361 381 I HA -0.258 3.809 4.170 -0.171 0.000 0.251 381 I C 1.968 178.082 176.117 -0.005 0.000 1.133 381 I CA 1.273 62.569 61.300 -0.008 0.000 1.413 381 I CB -0.303 37.678 38.000 -0.031 0.000 1.073 381 I HN 0.191 nan 8.210 nan 0.000 0.424 382 Q N 0.049 119.846 119.800 -0.005 0.000 2.119 382 Q HA -0.097 4.140 4.340 -0.171 0.000 0.201 382 Q C 2.309 178.318 176.000 0.016 0.000 0.972 382 Q CA 1.018 56.823 55.803 0.003 0.000 0.847 382 Q CB -0.330 28.414 28.738 0.009 0.000 0.903 382 Q HN 0.426 nan 8.270 nan 0.000 0.433 383 R N 0.533 121.044 120.500 0.017 0.000 2.092 383 R HA 0.036 4.273 4.340 -0.171 0.000 0.231 383 R C 2.348 178.669 176.300 0.036 0.000 1.119 383 R CA 0.620 56.734 56.100 0.022 0.000 0.970 383 R CB -0.876 29.435 30.300 0.018 0.000 0.864 383 R HN 0.329 nan 8.270 nan 0.000 0.440 384 I N 0.674 121.265 120.570 0.035 0.000 2.163 384 I HA -0.273 3.794 4.170 -0.171 0.000 0.243 384 I C 2.265 178.421 176.117 0.064 0.000 1.085 384 I CA 1.391 62.719 61.300 0.046 0.000 1.347 384 I CB -0.308 37.716 38.000 0.040 0.000 1.044 384 I HN 0.009 nan 8.210 nan 0.000 0.408 385 I N 0.587 121.193 120.570 0.060 0.000 2.179 385 I HA -0.294 3.773 4.170 -0.171 0.000 0.242 385 I C 2.468 178.654 176.117 0.114 0.000 1.088 385 I CA 1.608 62.955 61.300 0.079 0.000 1.357 385 I CB -0.274 37.760 38.000 0.058 0.000 1.051 385 I HN 0.134 nan 8.210 nan 0.000 0.409 386 I N 0.830 121.459 120.570 0.098 0.000 2.163 386 I HA -0.317 3.750 4.170 -0.171 0.000 0.243 386 I C 2.832 179.080 176.117 0.217 0.000 1.085 386 I CA 1.454 62.840 61.300 0.143 0.000 1.347 386 I CB -0.555 37.465 38.000 0.033 0.000 1.044 386 I HN 0.202 nan 8.210 nan 0.000 0.408 387 A N 0.796 123.705 122.820 0.147 0.000 1.883 387 A HA -0.269 3.948 4.320 -0.171 0.000 0.217 387 A C 2.475 180.166 177.584 0.178 0.000 1.186 387 A CA 1.977 54.111 52.037 0.161 0.000 0.624 387 A CB -0.730 18.329 19.000 0.099 0.000 0.822 387 A HN 0.365 nan 8.150 nan 0.000 0.444 388 R N -0.623 119.958 120.500 0.135 0.000 2.083 388 R HA -0.163 4.074 4.340 -0.171 0.000 0.237 388 R C 1.980 178.349 176.300 0.114 0.000 1.137 388 R CA 1.737 57.903 56.100 0.110 0.000 0.951 388 R CB -0.248 30.109 30.300 0.095 0.000 0.851 388 R HN 0.496 nan 8.270 nan 0.000 0.434 389 E N -0.358 119.930 120.200 0.147 0.000 2.072 389 E HA -0.209 4.038 4.350 -0.171 0.000 0.191 389 E C 1.847 178.482 176.600 0.059 0.000 0.985 389 E CA 1.390 57.858 56.400 0.115 0.000 0.801 389 E CB -0.508 29.319 29.700 0.211 0.000 0.750 389 E HN 0.536 nan 8.360 nan 0.000 0.452 390 H N 1.028 120.150 119.070 0.087 0.000 2.267 390 H HA -0.035 4.418 4.556 -0.171 0.000 0.297 390 H C 2.173 177.601 175.328 0.166 0.000 1.080 390 H CA 1.979 58.081 56.048 0.090 0.000 1.278 390 H CB -0.436 29.450 29.762 0.205 0.000 1.365 390 H HN 0.033 nan 8.280 nan 0.000 0.489 391 I N 0.286 120.887 120.570 0.052 0.000 2.248 391 I HA -0.226 3.842 4.170 -0.171 0.000 0.248 391 I C 2.569 178.720 176.117 0.057 0.000 1.107 391 I CA 1.327 62.635 61.300 0.013 0.000 1.373 391 I CB -0.611 37.421 38.000 0.054 0.000 1.055 391 I HN 0.529 nan 8.210 nan 0.000 0.418 392 G N 0.614 109.429 108.800 0.025 0.000 2.586 392 G HA2 -0.197 3.660 3.960 -0.171 0.000 0.215 392 G HA3 -0.197 3.660 3.960 -0.171 0.000 0.215 392 G C 1.607 176.477 174.900 -0.050 0.000 1.128 392 G CA 0.226 45.325 45.100 -0.001 0.000 0.774 392 G HN 0.395 nan 8.290 nan 0.000 0.543 393 R N -1.390 119.048 120.500 -0.102 0.000 2.334 393 R HA 0.237 4.474 4.340 -0.171 0.000 0.216 393 R C 0.952 177.004 176.300 -0.414 0.000 0.905 393 R CA 0.241 56.172 56.100 -0.282 0.000 1.064 393 R CB 0.107 30.147 30.300 -0.433 0.000 1.046 393 R HN 0.485 nan 8.270 nan 0.000 0.508 394 Y N -0.231 119.980 120.300 -0.148 0.000 2.589 394 Y HA 0.284 4.731 4.550 -0.172 0.000 0.271 394 Y C 0.959 176.817 175.900 -0.071 0.000 1.107 394 Y CA -0.379 57.656 58.100 -0.110 0.000 1.273 394 Y CB 0.447 38.828 38.460 -0.131 0.000 1.266 394 Y HN -0.175 nan 8.280 nan 0.000 0.504 395 K N 0.000 120.457 120.400 0.094 0.000 2.780 395 K HA 0.000 4.217 4.320 -0.171 0.000 0.191 395 K CA 0.000 56.315 56.287 0.046 0.000 0.838 395 K CB 0.000 32.524 32.500 0.040 0.000 1.064 395 K HN 0.000 nan 8.250 nan 0.000 0.543