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 2z4z_1_B DATA FIRST_RESID 5 DATA SEQUENCE KMEAKIDELI NNDPVWSSQN ESLISKPYNH ILLKXXKNFR LNLIVQINRV DATA SEQUENCE MNLPKDQLAI VSQIVELLHN SSLLIDDIED NAPLRRGQTT SHLIFGVPST DATA SEQUENCE INTANYMYFR AMQLVSQLTT KEPLYHNLIT IFNEELINLH RGQGLDIYWR DATA SEQUENCE DFLPEIIPTQ EMYLNMVMNK TGGLFRLTLR LMEALSPSXX HGHSLVPFIN DATA SEQUENCE LLGIIYQIRD DYLNLKDFQX XXXXXFAEDI TEGKLSFPIV HALNFTKTKG DATA SEQUENCE QTEQHNEILR ILLLRTSDKD IKLKLIQILE FDTNSLAYTK NFINQLVNMI DATA SEQUENCE KNDNENKYLP XXXXXXXXXX XXXXXXLYII DHL 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.600 176.600 0.000 0.000 0.988 5 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 5 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 6 M N 0.973 120.573 119.600 0.000 0.000 2.134 6 M HA 0.045 4.525 4.480 0.001 0.000 0.262 6 M C 0.805 177.105 176.300 0.001 0.000 1.076 6 M CA 2.029 57.329 55.300 0.000 0.000 1.143 6 M CB -0.145 32.456 32.600 0.000 0.000 1.346 6 M HN 0.192 nan 8.290 nan 0.000 0.421 7 E N 0.599 120.799 120.200 0.000 0.000 2.204 7 E HA -0.079 4.271 4.350 0.001 0.000 0.195 7 E C 1.942 178.543 176.600 0.001 0.000 0.990 7 E CA 1.515 57.915 56.400 0.000 0.000 0.821 7 E CB -0.217 29.483 29.700 0.000 0.000 0.750 7 E HN 0.646 nan 8.360 nan 0.000 0.477 8 A N 1.064 123.885 122.820 0.001 0.000 1.897 8 A HA -0.179 4.141 4.320 0.001 0.000 0.215 8 A C 1.823 179.408 177.584 0.001 0.000 1.181 8 A CA 1.289 53.327 52.037 0.001 0.000 0.620 8 A CB -0.173 18.827 19.000 0.000 0.000 0.821 8 A HN 0.067 nan 8.150 nan 0.000 0.443 9 K N -0.228 120.173 120.400 0.001 0.000 2.097 9 K HA -0.052 4.269 4.320 0.001 0.000 0.206 9 K C 1.710 178.311 176.600 0.003 0.000 1.049 9 K CA 1.236 57.524 56.287 0.002 0.000 0.933 9 K CB -0.313 32.188 32.500 0.002 0.000 0.717 9 K HN 0.352 nan 8.250 nan 0.000 0.442 10 I N 1.926 122.497 120.570 0.002 0.000 2.286 10 I HA -0.243 3.928 4.170 0.001 0.000 0.248 10 I C 2.134 178.252 176.117 0.002 0.000 1.115 10 I CA 1.598 62.899 61.300 0.002 0.000 1.392 10 I CB -1.026 36.975 38.000 0.002 0.000 1.065 10 I HN 0.244 nan 8.210 nan 0.000 0.418 11 D N 0.755 121.156 120.400 0.002 0.000 2.097 11 D HA -0.266 4.375 4.640 0.001 0.000 0.195 11 D C 2.201 178.502 176.300 0.002 0.000 0.989 11 D CA 1.508 55.508 54.000 0.001 0.000 0.827 11 D CB 0.083 40.884 40.800 0.001 0.000 0.966 11 D HN 0.398 nan 8.370 nan 0.000 0.456 12 E N -0.514 119.688 120.200 0.003 0.000 2.058 12 E HA -0.227 4.124 4.350 0.001 0.000 0.194 12 E C 2.172 178.775 176.600 0.005 0.000 0.997 12 E CA 0.968 57.370 56.400 0.004 0.000 0.801 12 E CB -0.287 29.415 29.700 0.004 0.000 0.746 12 E HN 0.350 nan 8.360 nan 0.000 0.450 13 L N 1.518 122.744 121.223 0.006 0.000 1.989 13 L HA -0.156 4.184 4.340 0.001 0.000 0.211 13 L C 2.475 179.349 176.870 0.007 0.000 1.071 13 L CA 2.031 56.877 54.840 0.008 0.000 0.749 13 L CB -0.487 41.577 42.059 0.009 0.000 0.890 13 L HN 0.493 nan 8.230 nan 0.000 0.431 14 I N -3.440 117.132 120.570 0.004 0.000 3.001 14 I HA -0.104 4.067 4.170 0.001 0.000 0.268 14 I C 1.352 177.469 176.117 0.001 0.000 1.267 14 I CA 1.166 62.467 61.300 0.002 0.000 1.472 14 I CB -0.634 37.366 38.000 0.000 0.000 1.089 14 I HN 0.311 nan 8.210 nan 0.000 0.468 15 N N 1.407 120.108 118.700 0.002 0.000 2.280 15 N HA 0.129 4.869 4.740 0.001 0.000 0.192 15 N C -0.110 175.402 175.510 0.003 0.000 1.109 15 N CA 0.100 53.150 53.050 0.001 0.000 0.855 15 N CB 0.200 38.687 38.487 0.001 0.000 0.974 15 N HN 0.450 nan 8.380 nan 0.000 0.482 16 N N 0.751 119.455 118.700 0.006 0.000 2.432 16 N HA 0.172 4.913 4.740 0.001 0.000 0.292 16 N C -0.710 174.806 175.510 0.010 0.000 1.193 16 N CA -0.358 52.697 53.050 0.009 0.000 0.878 16 N CB 1.346 39.840 38.487 0.013 0.000 1.252 16 N HN -0.076 nan 8.380 nan 0.000 0.520 17 D N 1.014 121.422 120.400 0.013 0.000 2.368 17 D HA 0.160 4.800 4.640 0.001 0.000 0.240 17 D C -1.796 174.519 176.300 0.026 0.000 1.169 17 D CA -0.443 53.566 54.000 0.014 0.000 0.906 17 D CB 0.125 40.936 40.800 0.018 0.000 1.187 17 D HN 0.293 nan 8.370 nan 0.000 0.435 18 P HA -0.009 nan 4.420 nan 0.000 0.266 18 P C -0.329 177.026 177.300 0.091 0.000 1.195 18 P CA -0.187 62.939 63.100 0.043 0.000 0.768 18 P CB 0.522 32.233 31.700 0.018 0.000 0.838 19 V N 4.708 124.687 119.914 0.108 0.000 2.583 19 V HA 0.225 4.346 4.120 0.001 0.000 0.287 19 V C 0.099 176.353 176.094 0.267 0.000 1.051 19 V CA 0.068 62.449 62.300 0.135 0.000 1.010 19 V CB 0.572 32.441 31.823 0.077 0.000 0.988 19 V HN 0.672 nan 8.190 nan 0.000 0.478 20 W N 4.863 126.155 121.300 -0.014 0.000 3.405 20 W HA 0.494 5.154 4.660 0.000 0.000 0.329 20 W C -0.370 176.143 176.519 -0.011 0.000 1.142 20 W CA -0.614 56.720 57.345 -0.018 0.000 1.235 20 W CB 2.285 31.735 29.460 -0.017 0.000 1.341 20 W HN 0.673 nan 8.180 nan 0.000 0.481 21 S N 1.472 116.844 115.700 -0.546 0.000 2.718 21 S HA 0.358 4.829 4.470 0.001 0.000 0.300 21 S C 1.071 175.406 174.600 -0.443 0.000 1.117 21 S CA 0.136 58.111 58.200 -0.375 0.000 1.002 21 S CB 1.735 64.762 63.200 -0.288 0.000 1.092 21 S HN 0.550 nan 8.310 nan 0.000 0.542 22 S N 0.335 115.907 115.700 -0.212 0.000 2.402 22 S HA -0.156 4.315 4.470 0.001 0.000 0.229 22 S C 1.632 176.121 174.600 -0.186 0.000 1.021 22 S CA 0.805 58.921 58.200 -0.139 0.000 0.974 22 S CB -0.795 62.371 63.200 -0.056 0.000 0.800 22 S HN 0.755 nan 8.310 nan 0.000 0.484 23 Q N 1.144 120.813 119.800 -0.217 0.000 2.084 23 Q HA -0.073 4.267 4.340 0.001 0.000 0.202 23 Q C 1.847 177.668 176.000 -0.298 0.000 0.978 23 Q CA 1.352 57.035 55.803 -0.199 0.000 0.844 23 Q CB -0.328 28.311 28.738 -0.166 0.000 0.898 23 Q HN 0.593 nan 8.270 nan 0.000 0.426 24 N N 0.892 119.256 118.700 -0.559 0.000 2.084 24 N HA -0.182 4.558 4.740 0.001 0.000 0.190 24 N C 1.665 176.833 175.510 -0.569 0.000 1.030 24 N CA 1.138 53.670 53.050 -0.862 0.000 0.849 24 N CB -0.313 36.981 38.487 -1.988 0.000 1.012 24 N HN 0.194 nan 8.380 nan 0.000 0.423 25 E N 0.939 120.865 120.200 -0.457 0.000 2.097 25 E HA -0.079 4.272 4.350 0.001 0.000 0.196 25 E C 1.777 178.421 176.600 0.074 0.000 1.000 25 E CA 1.339 57.807 56.400 0.114 0.000 0.804 25 E CB -0.245 29.563 29.700 0.179 0.000 0.740 25 E HN 0.200 nan 8.360 nan 0.000 0.454 26 S N -0.218 115.468 115.700 -0.022 0.000 2.387 26 S HA -0.033 4.438 4.470 0.001 0.000 0.226 26 S C 1.892 176.489 174.600 -0.004 0.000 1.026 26 S CA 0.671 58.874 58.200 0.005 0.000 0.972 26 S CB -0.213 62.980 63.200 -0.011 0.000 0.814 26 S HN 0.246 nan 8.310 nan 0.000 0.477 27 L N 1.216 122.414 121.223 -0.041 0.000 2.012 27 L HA -0.122 4.218 4.340 0.001 0.000 0.210 27 L C 1.876 178.741 176.870 -0.008 0.000 1.073 27 L CA 1.112 55.937 54.840 -0.025 0.000 0.748 27 L CB -0.492 41.540 42.059 -0.045 0.000 0.891 27 L HN 0.328 nan 8.230 nan 0.000 0.431 28 I N -1.108 119.480 120.570 0.030 0.000 2.830 28 I HA -0.128 4.043 4.170 0.001 0.000 0.263 28 I C 2.282 178.416 176.117 0.028 0.000 1.230 28 I CA 1.000 62.315 61.300 0.025 0.000 1.480 28 I CB -1.147 36.867 38.000 0.023 0.000 1.095 28 I HN 0.106 nan 8.210 nan 0.000 0.455 29 S N 0.396 116.130 115.700 0.057 0.000 2.558 29 S HA 0.032 4.503 4.470 0.001 0.000 0.217 29 S C 1.788 176.397 174.600 0.016 0.000 0.975 29 S CA 0.088 58.347 58.200 0.098 0.000 0.912 29 S CB 0.106 63.387 63.200 0.135 0.000 0.776 29 S HN 0.422 nan 8.310 nan 0.000 0.526 30 K N 1.752 122.072 120.400 -0.133 0.000 2.044 30 K HA -0.111 4.209 4.320 0.001 0.000 0.210 30 K C -0.986 175.191 176.600 -0.706 0.000 1.049 30 K CA 1.546 57.617 56.287 -0.360 0.000 0.927 30 K CB -1.132 31.094 32.500 -0.457 0.000 0.713 30 K HN 0.259 nan 8.250 nan 0.000 0.443 31 P HA -0.160 nan 4.420 nan 0.000 0.220 31 P C 0.873 178.118 177.300 -0.091 0.000 1.148 31 P CA 0.965 63.705 63.100 -0.600 0.000 0.803 31 P CB 0.026 31.561 31.700 -0.276 0.000 0.782 32 Y N 0.681 120.916 120.300 -0.108 0.000 2.184 32 Y HA -0.125 4.426 4.550 0.001 0.000 0.290 32 Y C 1.953 177.870 175.900 0.029 0.000 1.129 32 Y CA 1.518 59.616 58.100 -0.004 0.000 1.144 32 Y CB -0.799 37.672 38.460 0.019 0.000 0.995 32 Y HN -0.163 nan 8.280 nan 0.000 0.513 33 N N -0.568 118.189 118.700 0.095 0.000 2.223 33 N HA -0.228 4.513 4.740 0.001 0.000 0.185 33 N C 1.949 177.472 175.510 0.021 0.000 1.016 33 N CA 1.494 54.579 53.050 0.059 0.000 0.863 33 N CB -0.747 37.804 38.487 0.107 0.000 0.983 33 N HN 0.559 nan 8.380 nan 0.000 0.429 34 H N 0.407 119.468 119.070 -0.016 0.000 2.387 34 H HA 0.001 4.557 4.556 0.000 0.000 0.299 34 H C 1.984 177.311 175.328 -0.002 0.000 1.090 34 H CA 0.908 56.998 56.048 0.071 0.000 1.332 34 H CB -0.121 29.808 29.762 0.278 0.000 1.386 34 H HN 0.202 nan 8.280 nan 0.000 0.516 35 I N 0.656 121.177 120.570 -0.082 0.000 2.928 35 I HA -0.173 3.997 4.170 0.001 0.000 0.266 35 I C 2.022 178.018 176.117 -0.201 0.000 1.234 35 I CA 0.234 61.440 61.300 -0.157 0.000 1.483 35 I CB -0.031 37.894 38.000 -0.126 0.000 1.097 35 I HN 0.226 nan 8.210 nan 0.000 0.455 36 L N 0.249 121.334 121.223 -0.229 0.000 2.127 36 L HA -0.224 4.116 4.340 0.001 0.000 0.211 36 L C 2.253 179.070 176.870 -0.090 0.000 1.089 36 L CA 1.140 55.890 54.840 -0.151 0.000 0.757 36 L CB -0.490 41.508 42.059 -0.101 0.000 0.899 36 L HN 0.320 nan 8.230 nan 0.000 0.434 37 L N -0.326 120.825 121.223 -0.120 0.000 2.450 37 L HA -0.151 4.189 4.340 0.001 0.000 0.224 37 L C 1.655 178.478 176.870 -0.078 0.000 1.149 37 L CA 0.602 55.382 54.840 -0.100 0.000 0.816 37 L CB -0.674 41.293 42.059 -0.153 0.000 0.932 37 L HN 0.262 nan 8.230 nan 0.000 0.449 42 N N 0.691 119.455 118.700 0.108 0.000 2.166 42 N HA -0.082 4.658 4.740 0.001 0.000 0.186 42 N C 1.388 176.894 175.510 -0.007 0.000 1.019 42 N CA 1.417 54.499 53.050 0.055 0.000 0.856 42 N CB -0.162 38.375 38.487 0.083 0.000 0.993 42 N HN 0.117 nan 8.380 nan 0.000 0.426 43 F N 1.743 121.694 119.950 0.000 0.000 2.293 43 F HA 0.060 4.587 4.527 0.001 0.000 0.297 43 F C 2.306 178.095 175.800 -0.018 0.000 1.089 43 F CA 0.654 58.658 58.000 0.006 0.000 1.377 43 F CB -0.025 38.988 39.000 0.023 0.000 1.051 43 F HN 0.026 nan 8.300 nan 0.000 0.511 44 R N -0.620 119.935 120.500 0.092 0.000 2.119 44 R HA -0.048 4.292 4.340 0.001 0.000 0.222 44 R C 1.890 178.166 176.300 -0.040 0.000 1.088 44 R CA 0.785 56.867 56.100 -0.031 0.000 0.984 44 R CB -0.853 29.342 30.300 -0.175 0.000 0.884 44 R HN 0.207 nan 8.270 nan 0.000 0.447 45 L N 2.243 123.446 121.223 -0.032 0.000 2.093 45 L HA -0.095 4.245 4.340 0.001 0.000 0.208 45 L C 1.893 178.741 176.870 -0.037 0.000 1.085 45 L CA 1.702 56.520 54.840 -0.035 0.000 0.755 45 L CB -0.862 41.178 42.059 -0.030 0.000 0.904 45 L HN 0.166 nan 8.230 nan 0.000 0.435 46 N N -0.753 117.914 118.700 -0.054 0.000 2.084 46 N HA -0.233 4.508 4.740 0.001 0.000 0.190 46 N C 1.851 177.358 175.510 -0.005 0.000 1.030 46 N CA 1.637 54.651 53.050 -0.061 0.000 0.849 46 N CB -0.343 38.058 38.487 -0.143 0.000 1.012 46 N HN 0.303 nan 8.380 nan 0.000 0.423 47 L N 0.545 121.782 121.223 0.024 0.000 2.042 47 L HA -0.020 4.321 4.340 0.001 0.000 0.210 47 L C 1.897 178.790 176.870 0.038 0.000 1.076 47 L CA 1.536 56.414 54.840 0.063 0.000 0.749 47 L CB -0.593 41.516 42.059 0.083 0.000 0.893 47 L HN 0.343 nan 8.230 nan 0.000 0.432 48 I N -1.698 118.874 120.570 0.004 0.000 2.202 48 I HA -0.257 3.913 4.170 0.001 0.000 0.242 48 I C 2.322 178.434 176.117 -0.007 0.000 1.091 48 I CA 1.188 62.485 61.300 -0.006 0.000 1.368 48 I CB -0.287 37.700 38.000 -0.022 0.000 1.058 48 I HN 0.095 nan 8.210 nan 0.000 0.410 49 V N 0.470 120.377 119.914 -0.012 0.000 2.287 49 V HA -0.295 3.826 4.120 0.001 0.000 0.248 49 V C 2.534 178.622 176.094 -0.010 0.000 1.053 49 V CA 1.650 63.940 62.300 -0.016 0.000 1.027 49 V CB -0.747 31.063 31.823 -0.023 0.000 0.646 49 V HN 0.437 nan 8.190 nan 0.000 0.447 50 Q N -0.397 119.404 119.800 0.002 0.000 2.030 50 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 50 Q C 2.261 178.259 176.000 -0.003 0.000 0.986 50 Q CA 1.610 57.418 55.803 0.008 0.000 0.843 50 Q CB -0.603 28.159 28.738 0.039 0.000 0.904 50 Q HN 0.482 nan 8.270 nan 0.000 0.420 51 I N 1.115 121.688 120.570 0.005 0.000 2.454 51 I HA -0.229 3.942 4.170 0.001 0.000 0.254 51 I C 1.888 177.980 176.117 -0.042 0.000 1.156 51 I CA 0.908 62.199 61.300 -0.014 0.000 1.433 51 I CB -1.100 36.907 38.000 0.012 0.000 1.082 51 I HN 0.377 nan 8.210 nan 0.000 0.432 52 N N 1.121 119.801 118.700 -0.033 0.000 2.573 52 N HA -0.120 4.620 4.740 0.001 0.000 0.187 52 N C 1.755 177.240 175.510 -0.040 0.000 1.107 52 N CA 0.157 53.182 53.050 -0.041 0.000 0.918 52 N CB 0.176 38.646 38.487 -0.028 0.000 0.966 52 N HN 0.382 nan 8.380 nan 0.000 0.448 53 R N -0.373 120.105 120.500 -0.037 0.000 2.148 53 R HA 0.004 4.345 4.340 0.001 0.000 0.223 53 R C 1.793 178.071 176.300 -0.037 0.000 1.088 53 R CA 0.684 56.766 56.100 -0.031 0.000 0.985 53 R CB 0.239 30.522 30.300 -0.028 0.000 0.880 53 R HN 0.115 nan 8.270 nan 0.000 0.451 54 V N 0.086 119.963 119.914 -0.061 0.000 2.992 54 V HA -0.055 4.066 4.120 0.001 0.000 0.250 54 V C 1.825 177.846 176.094 -0.122 0.000 1.090 54 V CA 0.969 63.225 62.300 -0.074 0.000 1.101 54 V CB 0.098 31.855 31.823 -0.109 0.000 0.743 54 V HN 0.197 nan 8.190 nan 0.000 0.468 55 M N -0.833 118.678 119.600 -0.148 0.000 2.429 55 M HA 0.254 4.734 4.480 0.001 0.000 0.265 55 M C 0.702 176.959 176.300 -0.072 0.000 1.120 55 M CA 0.453 55.638 55.300 -0.193 0.000 1.173 55 M CB -0.856 31.635 32.600 -0.183 0.000 1.343 55 M HN 0.392 nan 8.290 nan 0.000 0.464 56 N N 1.820 120.493 118.700 -0.044 0.000 2.756 56 N HA -0.134 4.607 4.740 0.001 0.000 0.248 56 N C -0.870 174.634 175.510 -0.010 0.000 1.062 56 N CA 0.298 53.338 53.050 -0.017 0.000 0.696 56 N CB -2.072 36.415 38.487 0.001 0.000 0.946 56 N HN 0.374 nan 8.380 nan 0.000 0.548 57 L N 0.718 121.931 121.223 -0.016 0.000 2.417 57 L HA 0.400 4.740 4.340 0.001 0.000 0.268 57 L C -1.348 175.519 176.870 -0.004 0.000 1.158 57 L CA -1.473 53.362 54.840 -0.007 0.000 0.819 57 L CB 0.032 42.086 42.059 -0.009 0.000 1.112 57 L HN -0.101 nan 8.230 nan 0.000 0.458 58 P HA 0.028 nan 4.420 nan 0.000 0.269 58 P C -0.017 177.282 177.300 -0.002 0.000 1.209 58 P CA -0.471 62.629 63.100 0.000 0.000 0.776 58 P CB 0.660 32.361 31.700 0.003 0.000 0.876 59 K N 2.411 122.809 120.400 -0.003 0.000 2.077 59 K HA -0.281 4.039 4.320 0.001 0.000 0.213 59 K C 1.081 177.681 176.600 -0.001 0.000 1.051 59 K CA 2.522 58.807 56.287 -0.003 0.000 0.929 59 K CB -0.936 31.562 32.500 -0.004 0.000 0.715 59 K HN 0.349 nan 8.250 nan 0.000 0.451 60 D N 0.449 120.849 120.400 0.000 0.000 2.144 60 D HA -0.244 4.396 4.640 0.001 0.000 0.199 60 D C 2.124 178.426 176.300 0.003 0.000 0.984 60 D CA 1.447 55.448 54.000 0.002 0.000 0.834 60 D CB -0.511 40.290 40.800 0.002 0.000 0.955 60 D HN 0.585 nan 8.370 nan 0.000 0.465 61 Q N -0.682 119.120 119.800 0.003 0.000 2.119 61 Q HA -0.058 4.283 4.340 0.001 0.000 0.201 61 Q C 2.149 178.151 176.000 0.004 0.000 0.972 61 Q CA 0.491 56.298 55.803 0.006 0.000 0.847 61 Q CB -0.137 28.606 28.738 0.008 0.000 0.903 61 Q HN 0.269 nan 8.270 nan 0.000 0.433 62 L N 0.544 121.768 121.223 0.000 0.000 2.012 62 L HA -0.161 4.179 4.340 0.001 0.000 0.210 62 L C 2.195 179.064 176.870 -0.001 0.000 1.073 62 L CA 2.255 57.093 54.840 -0.003 0.000 0.748 62 L CB -0.780 41.275 42.059 -0.007 0.000 0.891 62 L HN 0.235 nan 8.230 nan 0.000 0.431 63 A N -0.527 122.294 122.820 0.001 0.000 1.940 63 A HA -0.198 4.123 4.320 0.001 0.000 0.219 63 A C 2.274 179.862 177.584 0.007 0.000 1.176 63 A CA 2.130 54.169 52.037 0.003 0.000 0.631 63 A CB -0.887 18.115 19.000 0.004 0.000 0.814 63 A HN 0.535 nan 8.150 nan 0.000 0.446 64 I N -0.700 119.874 120.570 0.007 0.000 2.252 64 I HA -0.188 3.982 4.170 0.001 0.000 0.245 64 I C 2.334 178.458 176.117 0.012 0.000 1.102 64 I CA 0.879 62.184 61.300 0.008 0.000 1.385 64 I CB -0.284 37.719 38.000 0.006 0.000 1.064 64 I HN 0.148 nan 8.210 nan 0.000 0.414 65 V N -0.004 119.917 119.914 0.011 0.000 2.287 65 V HA -0.346 3.775 4.120 0.001 0.000 0.248 65 V C 2.618 178.719 176.094 0.012 0.000 1.053 65 V CA 2.336 64.644 62.300 0.014 0.000 1.027 65 V CB -0.645 31.183 31.823 0.007 0.000 0.646 65 V HN 0.454 nan 8.190 nan 0.000 0.447 66 S N -1.030 114.672 115.700 0.005 0.000 2.370 66 S HA -0.300 4.171 4.470 0.001 0.000 0.226 66 S C 2.044 176.654 174.600 0.017 0.000 1.033 66 S CA 2.108 60.309 58.200 0.001 0.000 1.011 66 S CB -0.232 62.967 63.200 -0.002 0.000 0.852 66 S HN 0.714 nan 8.310 nan 0.000 0.457 67 Q N 0.004 119.818 119.800 0.024 0.000 2.124 67 Q HA -0.025 4.316 4.340 0.001 0.000 0.202 67 Q C 2.188 178.215 176.000 0.046 0.000 0.977 67 Q CA 1.584 57.409 55.803 0.036 0.000 0.850 67 Q CB -0.237 28.516 28.738 0.024 0.000 0.901 67 Q HN 0.584 nan 8.270 nan 0.000 0.429 68 I N -0.242 120.353 120.570 0.041 0.000 2.142 68 I HA -0.264 3.906 4.170 0.001 0.000 0.240 68 I C 2.175 178.344 176.117 0.087 0.000 1.078 68 I CA 0.895 62.234 61.300 0.066 0.000 1.343 68 I CB -0.223 37.818 38.000 0.070 0.000 1.046 68 I HN 0.043 nan 8.210 nan 0.000 0.405 69 V N 0.477 120.424 119.914 0.055 0.000 2.343 69 V HA -0.244 3.876 4.120 0.001 0.000 0.247 69 V C 2.507 178.638 176.094 0.061 0.000 1.051 69 V CA 1.682 64.000 62.300 0.030 0.000 1.036 69 V CB -0.590 31.217 31.823 -0.025 0.000 0.654 69 V HN 0.383 nan 8.190 nan 0.000 0.451 70 E N -0.008 120.235 120.200 0.071 0.000 2.077 70 E HA -0.145 4.205 4.350 0.001 0.000 0.193 70 E C 2.196 178.933 176.600 0.228 0.000 0.989 70 E CA 1.086 57.563 56.400 0.128 0.000 0.800 70 E CB -0.373 29.396 29.700 0.115 0.000 0.746 70 E HN 0.512 nan 8.360 nan 0.000 0.452 71 L N 0.221 121.561 121.223 0.195 0.000 2.017 71 L HA -0.191 4.149 4.340 0.001 0.000 0.208 71 L C 2.549 179.565 176.870 0.243 0.000 1.073 71 L CA 0.957 55.924 54.840 0.211 0.000 0.745 71 L CB -0.432 41.666 42.059 0.065 0.000 0.894 71 L HN 0.132 nan 8.230 nan 0.000 0.432 72 L N -1.310 120.029 121.223 0.194 0.000 2.056 72 L HA -0.253 4.088 4.340 0.001 0.000 0.207 72 L C 2.650 179.621 176.870 0.169 0.000 1.078 72 L CA 1.271 56.216 54.840 0.174 0.000 0.749 72 L CB -0.787 41.303 42.059 0.052 0.000 0.901 72 L HN 0.336 nan 8.230 nan 0.000 0.433 73 H N 0.702 119.804 119.070 0.053 0.000 2.267 73 H HA -0.161 4.395 4.556 0.001 0.000 0.297 73 H C 2.199 177.564 175.328 0.062 0.000 1.080 73 H CA 2.169 58.226 56.048 0.015 0.000 1.278 73 H CB 0.003 29.751 29.762 -0.024 0.000 1.365 73 H HN 0.184 nan 8.280 nan 0.000 0.489 74 N N -0.012 118.747 118.700 0.099 0.000 2.104 74 N HA -0.134 4.606 4.740 0.001 0.000 0.190 74 N C 2.138 177.682 175.510 0.057 0.000 1.024 74 N CA 1.496 54.550 53.050 0.007 0.000 0.853 74 N CB -0.435 38.065 38.487 0.022 0.000 1.008 74 N HN 0.339 nan 8.380 nan 0.000 0.424 75 S N 0.688 116.515 115.700 0.212 0.000 2.368 75 S HA -0.121 4.350 4.470 0.001 0.000 0.225 75 S C 2.230 176.893 174.600 0.105 0.000 1.030 75 S CA 1.447 59.741 58.200 0.156 0.000 0.999 75 S CB -0.362 62.911 63.200 0.122 0.000 0.844 75 S HN 0.601 nan 8.310 nan 0.000 0.459 76 S N 1.850 117.653 115.700 0.173 0.000 2.419 76 S HA 0.033 4.503 4.470 0.001 0.000 0.233 76 S C 1.780 176.379 174.600 -0.002 0.000 1.016 76 S CA 0.731 59.004 58.200 0.121 0.000 0.974 76 S CB -0.622 62.608 63.200 0.051 0.000 0.786 76 S HN 0.428 nan 8.310 nan 0.000 0.492 77 L N 0.441 121.619 121.223 -0.075 0.000 2.109 77 L HA 0.073 4.414 4.340 0.001 0.000 0.207 77 L C 2.606 179.467 176.870 -0.014 0.000 1.086 77 L CA 0.809 55.599 54.840 -0.084 0.000 0.760 77 L CB -0.568 41.385 42.059 -0.176 0.000 0.910 77 L HN 0.309 nan 8.230 nan 0.000 0.437 78 L N -0.515 120.711 121.223 0.006 0.000 2.042 78 L HA -0.263 4.077 4.340 0.001 0.000 0.210 78 L C 2.551 179.435 176.870 0.024 0.000 1.076 78 L CA 1.109 55.977 54.840 0.046 0.000 0.749 78 L CB -0.412 41.680 42.059 0.054 0.000 0.893 78 L HN 0.235 nan 8.230 nan 0.000 0.432 79 I N -0.027 120.545 120.570 0.004 0.000 2.202 79 I HA -0.280 3.890 4.170 0.001 0.000 0.242 79 I C 2.267 178.369 176.117 -0.025 0.000 1.091 79 I CA 1.648 62.943 61.300 -0.007 0.000 1.368 79 I CB -1.093 36.928 38.000 0.036 0.000 1.058 79 I HN 0.323 nan 8.210 nan 0.000 0.410 80 D N 1.083 121.474 120.400 -0.015 0.000 2.133 80 D HA -0.238 4.402 4.640 0.001 0.000 0.195 80 D C 1.656 177.944 176.300 -0.020 0.000 0.997 80 D CA 1.512 55.500 54.000 -0.019 0.000 0.840 80 D CB 0.091 40.883 40.800 -0.014 0.000 0.947 80 D HN 0.207 nan 8.370 nan 0.000 0.452 81 D N -0.383 120.015 120.400 -0.003 0.000 2.178 81 D HA -0.097 4.543 4.640 0.001 0.000 0.202 81 D C 2.200 178.420 176.300 -0.133 0.000 0.974 81 D CA 0.528 54.545 54.000 0.029 0.000 0.841 81 D CB -0.113 40.777 40.800 0.149 0.000 0.953 81 D HN 0.411 nan 8.370 nan 0.000 0.478 82 I N 0.946 121.333 120.570 -0.304 0.000 2.233 82 I HA -0.198 3.973 4.170 0.001 0.000 0.243 82 I C 2.133 178.108 176.117 -0.237 0.000 1.093 82 I CA 1.003 61.980 61.300 -0.540 0.000 1.380 82 I CB -0.117 37.669 38.000 -0.357 0.000 1.067 82 I HN -0.084 nan 8.210 nan 0.000 0.413 83 E N 0.469 120.595 120.200 -0.123 0.000 2.265 83 E HA -0.212 4.139 4.350 0.001 0.000 0.196 83 E C 0.858 177.432 176.600 -0.042 0.000 0.996 83 E CA 0.981 57.343 56.400 -0.062 0.000 0.832 83 E CB 0.043 29.724 29.700 -0.032 0.000 0.756 83 E HN 0.447 nan 8.360 nan 0.000 0.491 84 D N -0.355 120.021 120.400 -0.039 0.000 2.369 84 D HA -0.013 4.628 4.640 0.001 0.000 0.211 84 D C -0.068 176.232 176.300 -0.001 0.000 1.077 84 D CA 0.033 54.028 54.000 -0.007 0.000 0.842 84 D CB 0.098 40.906 40.800 0.012 0.000 0.947 84 D HN -0.024 nan 8.370 nan 0.000 0.509 85 N N 0.516 119.205 118.700 -0.018 0.000 2.738 85 N HA -0.222 4.519 4.740 0.001 0.000 0.249 85 N C -0.836 174.726 175.510 0.085 0.000 1.047 85 N CA 0.682 53.753 53.050 0.034 0.000 0.707 85 N CB -1.128 37.369 38.487 0.016 0.000 0.937 85 N HN 0.186 nan 8.380 nan 0.000 0.545 86 A N 0.765 123.661 122.820 0.126 0.000 2.320 86 A HA 0.518 4.839 4.320 0.001 0.000 0.287 86 A C -0.778 176.867 177.584 0.102 0.000 1.181 86 A CA -0.740 51.356 52.037 0.098 0.000 0.831 86 A CB 0.804 19.855 19.000 0.085 0.000 1.102 86 A HN 0.316 nan 8.150 nan 0.000 0.513 87 P HA 0.111 nan 4.420 nan 0.000 0.226 87 P C -0.059 177.189 177.300 -0.087 0.000 1.161 87 P CA 0.703 63.759 63.100 -0.072 0.000 0.804 87 P CB 0.278 31.922 31.700 -0.093 0.000 0.829 88 L N -0.747 120.433 121.223 -0.072 0.000 2.371 88 L HA 0.630 4.971 4.340 0.001 0.000 0.262 88 L C -0.143 176.717 176.870 -0.016 0.000 1.006 88 L CA -1.153 53.649 54.840 -0.063 0.000 0.818 88 L CB 2.570 44.550 42.059 -0.131 0.000 1.354 88 L HN -0.280 nan 8.230 nan 0.000 0.415 89 R N 1.720 122.225 120.500 0.007 0.000 2.539 89 R HA 0.506 4.847 4.340 0.001 0.000 0.295 89 R C -0.853 175.460 176.300 0.022 0.000 1.138 89 R CA -0.632 55.484 56.100 0.027 0.000 0.936 89 R CB 0.723 31.049 30.300 0.044 0.000 1.182 89 R HN 0.472 nan 8.270 nan 0.000 0.459 90 R N 3.523 124.042 120.500 0.031 0.000 3.332 90 R HA -0.131 4.210 4.340 0.001 0.000 0.263 90 R C 0.891 177.208 176.300 0.028 0.000 1.053 90 R CA 1.371 57.492 56.100 0.034 0.000 0.705 90 R CB -2.026 28.291 30.300 0.027 0.000 1.166 90 R HN 1.398 nan 8.270 nan 0.000 0.427 91 G N -1.422 107.395 108.800 0.028 0.000 2.228 91 G HA2 -0.431 3.530 3.960 0.001 0.000 0.270 91 G HA3 -0.431 3.530 3.960 0.001 0.000 0.270 91 G C 0.192 175.092 174.900 -0.000 0.000 0.976 91 G CA 0.901 46.014 45.100 0.021 0.000 0.636 91 G HN 0.571 nan 8.290 nan 0.000 0.542 92 Q N 0.370 120.171 119.800 0.002 0.000 2.226 92 Q HA 0.636 4.977 4.340 0.001 0.000 0.256 92 Q C 0.434 176.452 176.000 0.029 0.000 0.962 92 Q CA -0.154 55.656 55.803 0.012 0.000 0.887 92 Q CB 0.957 29.692 28.738 -0.006 0.000 1.282 92 Q HN 0.183 nan 8.270 nan 0.000 0.449 93 T N 2.518 117.100 114.554 0.045 0.000 2.934 93 T HA 0.073 4.423 4.350 0.001 0.000 0.306 93 T C -0.188 174.554 174.700 0.071 0.000 1.042 93 T CA 0.221 62.325 62.100 0.008 0.000 1.145 93 T CB -0.016 68.829 68.868 -0.039 0.000 0.982 93 T HN 0.750 nan 8.240 nan 0.000 0.544 94 T N 1.854 116.383 114.554 -0.042 0.000 2.900 94 T HA 0.122 4.473 4.350 0.001 0.000 0.307 94 T C 1.680 176.329 174.700 -0.086 0.000 1.065 94 T CA -0.767 61.323 62.100 -0.016 0.000 1.105 94 T CB 0.733 69.550 68.868 -0.085 0.000 0.979 94 T HN 0.398 nan 8.240 nan 0.000 0.544 95 S N 1.264 117.021 115.700 0.095 0.000 2.365 95 S HA -0.211 4.259 4.470 0.001 0.000 0.225 95 S C 1.849 176.510 174.600 0.102 0.000 1.039 95 S CA 2.007 60.279 58.200 0.121 0.000 1.033 95 S CB -0.788 62.577 63.200 0.275 0.000 0.887 95 S HN 1.067 nan 8.310 nan 0.000 0.447 96 H N 0.334 119.449 119.070 0.075 0.000 2.456 96 H HA 0.129 4.685 4.556 0.001 0.000 0.296 96 H C 1.714 177.039 175.328 -0.004 0.000 1.079 96 H CA 1.123 57.205 56.048 0.056 0.000 1.322 96 H CB -0.454 29.332 29.762 0.040 0.000 1.388 96 H HN 0.316 nan 8.280 nan 0.000 0.538 97 L N -0.077 120.864 121.223 -0.470 0.000 2.291 97 L HA 0.019 4.360 4.340 0.001 0.000 0.214 97 L C 1.838 178.546 176.870 -0.269 0.000 1.120 97 L CA 0.717 55.360 54.840 -0.329 0.000 0.799 97 L CB -0.106 41.734 42.059 -0.364 0.000 0.925 97 L HN 0.385 nan 8.230 nan 0.000 0.446 98 I N -1.870 118.485 120.570 -0.359 0.000 2.810 98 I HA -0.093 4.077 4.170 0.001 0.000 0.262 98 I C 1.513 177.256 176.117 -0.624 0.000 1.131 98 I CA 0.864 61.818 61.300 -0.576 0.000 1.453 98 I CB 0.090 37.514 38.000 -0.960 0.000 1.161 98 I HN 0.024 nan 8.210 nan 0.000 0.444 99 F N 1.164 121.055 119.950 -0.099 0.000 2.727 99 F HA 0.441 4.969 4.527 0.002 0.000 0.302 99 F C 1.190 176.986 175.800 -0.008 0.000 1.097 99 F CA 0.158 58.133 58.000 -0.042 0.000 1.330 99 F CB 0.062 39.048 39.000 -0.024 0.000 1.084 99 F HN 0.073 nan 8.300 nan 0.000 0.578 100 G N 0.224 109.091 108.800 0.112 0.000 2.692 100 G HA2 -0.156 3.805 3.960 0.001 0.000 0.686 100 G HA3 -0.156 3.805 3.960 0.001 0.000 0.686 100 G C 0.329 175.319 174.900 0.150 0.000 1.243 100 G CA -0.602 44.559 45.100 0.103 0.000 0.782 100 G HN -0.102 nan 8.290 nan 0.000 0.625 101 V N 2.293 122.286 119.914 0.131 0.000 2.343 101 V HA -0.102 4.018 4.120 0.001 0.000 0.247 101 V C 0.596 176.735 176.094 0.075 0.000 1.051 101 V CA 2.837 65.200 62.300 0.105 0.000 1.036 101 V CB -1.077 30.778 31.823 0.053 0.000 0.654 101 V HN 0.649 nan 8.190 nan 0.000 0.451 102 P HA -0.114 nan 4.420 nan 0.000 0.214 102 P C 2.056 179.391 177.300 0.059 0.000 1.163 102 P CA 1.798 64.929 63.100 0.052 0.000 0.883 102 P CB -0.100 31.628 31.700 0.046 0.000 0.788 103 S N -1.291 114.456 115.700 0.078 0.000 2.399 103 S HA -0.111 4.359 4.470 0.001 0.000 0.231 103 S C 1.840 176.479 174.600 0.065 0.000 1.022 103 S CA 1.746 59.989 58.200 0.072 0.000 0.983 103 S CB -1.261 61.998 63.200 0.098 0.000 0.803 103 S HN 0.286 nan 8.310 nan 0.000 0.480 104 T N 2.259 116.871 114.554 0.097 0.000 2.857 104 T HA 0.106 4.456 4.350 0.001 0.000 0.266 104 T C 1.717 176.448 174.700 0.052 0.000 1.048 104 T CA 0.813 62.969 62.100 0.093 0.000 1.139 104 T CB -0.274 68.690 68.868 0.161 0.000 0.874 104 T HN 0.319 nan 8.240 nan 0.000 0.455 105 I N 1.754 122.348 120.570 0.040 0.000 2.179 105 I HA -0.183 3.987 4.170 0.001 0.000 0.242 105 I C 2.755 178.879 176.117 0.011 0.000 1.088 105 I CA 1.044 62.352 61.300 0.015 0.000 1.357 105 I CB -0.410 37.602 38.000 0.021 0.000 1.051 105 I HN 0.306 nan 8.210 nan 0.000 0.409 106 N N 0.543 119.261 118.700 0.029 0.000 2.120 106 N HA -0.175 4.565 4.740 0.001 0.000 0.188 106 N C 1.757 177.302 175.510 0.057 0.000 1.024 106 N CA 2.093 55.165 53.050 0.037 0.000 0.852 106 N CB 0.034 38.536 38.487 0.024 0.000 1.003 106 N HN 0.260 nan 8.380 nan 0.000 0.424 107 T N 0.854 115.441 114.554 0.054 0.000 2.746 107 T HA -0.030 4.320 4.350 0.001 0.000 0.267 107 T C 1.966 176.719 174.700 0.089 0.000 1.039 107 T CA 1.341 63.504 62.100 0.105 0.000 1.142 107 T CB -0.399 68.515 68.868 0.078 0.000 0.866 107 T HN 0.437 nan 8.240 nan 0.000 0.444 108 A N 1.975 124.792 122.820 -0.004 0.000 1.902 108 A HA -0.157 4.163 4.320 0.001 0.000 0.217 108 A C 2.155 179.459 177.584 -0.467 0.000 1.181 108 A CA 1.860 53.803 52.037 -0.156 0.000 0.623 108 A CB -0.851 18.049 19.000 -0.167 0.000 0.818 108 A HN 0.619 nan 8.150 nan 0.000 0.443 109 N N -1.927 116.570 118.700 -0.338 0.000 2.142 109 N HA -0.187 4.553 4.740 0.001 0.000 0.186 109 N C 1.780 177.322 175.510 0.053 0.000 1.023 109 N CA 1.413 54.287 53.050 -0.293 0.000 0.852 109 N CB -0.317 38.198 38.487 0.045 0.000 0.998 109 N HN 0.605 nan 8.380 nan 0.000 0.424 110 Y N 1.906 122.213 120.300 0.011 0.000 2.151 110 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 110 Y C 2.143 178.076 175.900 0.055 0.000 1.166 110 Y CA 1.479 59.630 58.100 0.084 0.000 1.163 110 Y CB -0.216 38.241 38.460 -0.006 0.000 0.974 110 Y HN 0.034 nan 8.280 nan 0.000 0.511 111 M N -0.956 118.540 119.600 -0.173 0.000 2.296 111 M HA -0.228 4.252 4.480 0.001 0.000 0.265 111 M C 2.023 178.269 176.300 -0.091 0.000 1.064 111 M CA 1.230 56.355 55.300 -0.292 0.000 1.109 111 M CB -1.605 30.830 32.600 -0.275 0.000 1.396 111 M HN 0.478 nan 8.290 nan 0.000 0.430 112 Y N -0.704 119.502 120.300 -0.157 0.000 2.128 112 Y HA -0.267 4.283 4.550 0.001 0.000 0.284 112 Y C 2.262 177.997 175.900 -0.274 0.000 1.154 112 Y CA 0.883 58.840 58.100 -0.237 0.000 1.149 112 Y CB -0.521 37.659 38.460 -0.467 0.000 0.976 112 Y HN 0.064 nan 8.280 nan 0.000 0.505 113 F N -0.524 119.505 119.950 0.131 0.000 2.325 113 F HA -0.135 4.392 4.527 0.000 0.000 0.299 113 F C 2.258 177.983 175.800 -0.125 0.000 1.090 113 F CA 0.603 58.610 58.000 0.013 0.000 1.392 113 F CB -0.224 38.776 39.000 0.000 0.000 1.053 113 F HN -0.107 nan 8.300 nan 0.000 0.521 114 R N 0.484 120.903 120.500 -0.135 0.000 2.092 114 R HA -0.037 4.304 4.340 0.001 0.000 0.231 114 R C 2.394 178.620 176.300 -0.123 0.000 1.119 114 R CA 1.144 57.108 56.100 -0.225 0.000 0.970 114 R CB -1.188 28.859 30.300 -0.422 0.000 0.864 114 R HN 0.315 nan 8.270 nan 0.000 0.440 115 A N 1.334 124.115 122.820 -0.066 0.000 1.877 115 A HA -0.165 4.155 4.320 0.001 0.000 0.216 115 A C 2.256 179.754 177.584 -0.144 0.000 1.186 115 A CA 1.544 53.577 52.037 -0.007 0.000 0.620 115 A CB -0.521 18.576 19.000 0.162 0.000 0.822 115 A HN 0.284 nan 8.150 nan 0.000 0.443 116 M N -0.914 118.543 119.600 -0.239 0.000 2.106 116 M HA -0.282 4.199 4.480 0.001 0.000 0.259 116 M C 2.362 178.475 176.300 -0.312 0.000 1.068 116 M CA 2.338 57.264 55.300 -0.623 0.000 1.100 116 M CB -0.245 32.173 32.600 -0.303 0.000 1.351 116 M HN 0.620 nan 8.290 nan 0.000 0.404 117 Q N 0.188 119.907 119.800 -0.136 0.000 2.124 117 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 117 Q C 1.949 177.906 176.000 -0.071 0.000 0.977 117 Q CA 1.422 57.180 55.803 -0.076 0.000 0.850 117 Q CB -0.137 28.569 28.738 -0.055 0.000 0.901 117 Q HN 0.603 nan 8.270 nan 0.000 0.429 118 L N -0.299 120.874 121.223 -0.084 0.000 2.265 118 L HA -0.167 4.173 4.340 0.001 0.000 0.215 118 L C 2.174 179.020 176.870 -0.041 0.000 1.117 118 L CA 0.378 55.186 54.840 -0.053 0.000 0.782 118 L CB -0.222 41.812 42.059 -0.043 0.000 0.914 118 L HN 0.136 nan 8.230 nan 0.000 0.441 119 V N -0.797 119.064 119.914 -0.087 0.000 2.469 119 V HA -0.278 3.842 4.120 0.001 0.000 0.251 119 V C 2.421 178.593 176.094 0.131 0.000 1.064 119 V CA 1.996 64.272 62.300 -0.040 0.000 1.066 119 V CB -0.495 31.208 31.823 -0.200 0.000 0.667 119 V HN 0.462 nan 8.190 nan 0.000 0.461 120 S N -0.236 115.555 115.700 0.152 0.000 2.442 120 S HA -0.219 4.251 4.470 0.001 0.000 0.236 120 S C 1.629 176.220 174.600 -0.016 0.000 1.007 120 S CA 1.046 59.288 58.200 0.071 0.000 0.965 120 S CB -0.292 62.859 63.200 -0.082 0.000 0.773 120 S HN 0.737 nan 8.310 nan 0.000 0.504 121 Q N 0.170 119.970 119.800 0.001 0.000 2.280 121 Q HA 0.324 4.664 4.340 0.001 0.000 0.202 121 Q C 1.264 177.270 176.000 0.010 0.000 0.903 121 Q CA -0.024 55.773 55.803 -0.010 0.000 0.948 121 Q CB -0.073 28.656 28.738 -0.015 0.000 1.058 121 Q HN 0.475 nan 8.270 nan 0.000 0.493 122 L N -0.927 120.319 121.223 0.038 0.000 2.249 122 L HA 0.132 4.473 4.340 0.001 0.000 0.207 122 L C 0.978 177.875 176.870 0.045 0.000 1.090 122 L CA 0.672 55.537 54.840 0.042 0.000 0.802 122 L CB 0.620 42.711 42.059 0.054 0.000 0.947 122 L HN 0.046 nan 8.230 nan 0.000 0.453 123 T N -2.232 112.356 114.554 0.057 0.000 2.786 123 T HA 0.235 4.585 4.350 0.001 0.000 0.316 123 T C 0.335 175.041 174.700 0.010 0.000 1.503 123 T CA 0.058 62.185 62.100 0.046 0.000 1.019 123 T CB 1.618 70.534 68.868 0.080 0.000 1.415 123 T HN 0.108 nan 8.240 nan 0.000 0.496 124 T N -0.606 113.944 114.554 -0.006 0.000 3.010 124 T HA 0.363 4.713 4.350 0.001 0.000 0.257 124 T C 0.229 174.920 174.700 -0.016 0.000 1.020 124 T CA -0.247 61.825 62.100 -0.046 0.000 0.938 124 T CB -0.078 68.763 68.868 -0.045 0.000 1.049 124 T HN 0.480 nan 8.240 nan 0.000 0.522 125 K N 2.574 122.990 120.400 0.027 0.000 2.363 125 K HA 0.176 4.496 4.320 0.001 0.000 0.289 125 K C 0.691 177.344 176.600 0.088 0.000 1.063 125 K CA -0.346 55.968 56.287 0.046 0.000 0.967 125 K CB 0.896 33.426 32.500 0.050 0.000 0.987 125 K HN 0.119 nan 8.250 nan 0.000 0.473 126 E N 2.601 122.845 120.200 0.073 0.000 2.130 126 E HA -0.171 4.179 4.350 0.001 0.000 0.196 126 E C -0.963 175.744 176.600 0.179 0.000 0.998 126 E CA 1.587 58.060 56.400 0.121 0.000 0.806 126 E CB -0.922 28.824 29.700 0.076 0.000 0.738 126 E HN 0.540 nan 8.360 nan 0.000 0.459 127 P HA -0.096 nan 4.420 nan 0.000 0.214 127 P C 1.790 179.167 177.300 0.129 0.000 1.162 127 P CA 0.537 63.709 63.100 0.121 0.000 0.871 127 P CB -0.108 31.635 31.700 0.071 0.000 0.783 128 L N -1.196 120.094 121.223 0.111 0.000 2.042 128 L HA -0.193 4.147 4.340 0.001 0.000 0.210 128 L C 2.393 179.346 176.870 0.137 0.000 1.076 128 L CA 1.813 56.714 54.840 0.101 0.000 0.749 128 L CB -1.620 40.490 42.059 0.086 0.000 0.893 128 L HN -0.085 nan 8.230 nan 0.000 0.432 129 Y N -0.299 120.031 120.300 0.050 0.000 2.128 129 Y HA -0.330 4.220 4.550 0.001 0.000 0.284 129 Y C 2.751 178.701 175.900 0.083 0.000 1.154 129 Y CA 2.277 60.399 58.100 0.037 0.000 1.149 129 Y CB -0.737 37.727 38.460 0.006 0.000 0.976 129 Y HN 0.526 nan 8.280 nan 0.000 0.505 130 H N -0.553 118.488 119.070 -0.047 0.000 2.387 130 H HA -0.166 4.390 4.556 0.001 0.000 0.299 130 H C 1.809 177.044 175.328 -0.155 0.000 1.099 130 H CA 1.228 57.189 56.048 -0.145 0.000 1.315 130 H CB 0.090 29.852 29.762 -0.002 0.000 1.380 130 H HN 0.344 nan 8.280 nan 0.000 0.513 131 N N 0.504 119.236 118.700 0.054 0.000 2.120 131 N HA -0.136 4.604 4.740 0.001 0.000 0.188 131 N C 2.078 177.575 175.510 -0.021 0.000 1.024 131 N CA 1.025 54.071 53.050 -0.007 0.000 0.852 131 N CB -0.314 38.175 38.487 0.003 0.000 1.003 131 N HN 0.385 nan 8.380 nan 0.000 0.424 132 L N 0.391 121.580 121.223 -0.056 0.000 2.046 132 L HA -0.103 4.237 4.340 0.001 0.000 0.208 132 L C 2.035 178.849 176.870 -0.093 0.000 1.077 132 L CA 0.715 55.517 54.840 -0.063 0.000 0.747 132 L CB -0.375 41.645 42.059 -0.065 0.000 0.896 132 L HN 0.111 nan 8.230 nan 0.000 0.432 133 I N -0.136 120.282 120.570 -0.255 0.000 2.226 133 I HA -0.230 3.940 4.170 0.001 0.000 0.245 133 I C 2.568 178.694 176.117 0.015 0.000 1.100 133 I CA 1.640 62.813 61.300 -0.212 0.000 1.374 133 I CB -1.347 36.394 38.000 -0.432 0.000 1.057 133 I HN 0.274 nan 8.210 nan 0.000 0.413 134 T N 1.481 116.053 114.554 0.031 0.000 2.720 134 T HA -0.140 4.211 4.350 0.001 0.000 0.268 134 T C 2.069 176.795 174.700 0.044 0.000 1.037 134 T CA 1.306 63.438 62.100 0.053 0.000 1.144 134 T CB -0.228 68.652 68.868 0.020 0.000 0.864 134 T HN 0.215 nan 8.240 nan 0.000 0.444 135 I N 0.155 120.750 120.570 0.042 0.000 2.142 135 I HA -0.128 4.043 4.170 0.001 0.000 0.240 135 I C 2.086 178.239 176.117 0.059 0.000 1.078 135 I CA 1.309 62.633 61.300 0.041 0.000 1.343 135 I CB -0.385 37.639 38.000 0.041 0.000 1.046 135 I HN 0.152 nan 8.210 nan 0.000 0.405 136 F N 2.006 121.916 119.950 -0.066 0.000 2.065 136 F HA -0.359 4.169 4.527 0.001 0.000 0.298 136 F C 2.425 178.175 175.800 -0.084 0.000 1.112 136 F CA 2.185 60.138 58.000 -0.078 0.000 1.212 136 F CB -0.476 38.471 39.000 -0.090 0.000 0.975 136 F HN 0.081 nan 8.300 nan 0.000 0.476 137 N N 0.666 119.446 118.700 0.134 0.000 2.043 137 N HA -0.210 4.531 4.740 0.001 0.000 0.193 137 N C 1.825 177.285 175.510 -0.084 0.000 1.037 137 N CA 2.095 55.157 53.050 0.020 0.000 0.851 137 N CB -0.441 38.097 38.487 0.086 0.000 1.027 137 N HN 0.517 nan 8.380 nan 0.000 0.422 138 E N 0.013 120.187 120.200 -0.044 0.000 2.058 138 E HA -0.174 4.176 4.350 0.001 0.000 0.194 138 E C 1.654 178.204 176.600 -0.085 0.000 0.997 138 E CA 0.988 57.357 56.400 -0.052 0.000 0.801 138 E CB -0.030 29.654 29.700 -0.026 0.000 0.746 138 E HN 0.380 nan 8.360 nan 0.000 0.450 139 E N 0.553 120.685 120.200 -0.114 0.000 2.152 139 E HA -0.094 4.256 4.350 0.001 0.000 0.192 139 E C 2.238 178.731 176.600 -0.178 0.000 0.983 139 E CA 0.528 56.851 56.400 -0.128 0.000 0.818 139 E CB -0.111 29.517 29.700 -0.120 0.000 0.758 139 E HN 0.322 nan 8.360 nan 0.000 0.467 140 L N 0.345 121.393 121.223 -0.292 0.000 2.093 140 L HA -0.094 4.246 4.340 0.001 0.000 0.208 140 L C 2.485 179.296 176.870 -0.099 0.000 1.085 140 L CA 0.679 55.343 54.840 -0.293 0.000 0.755 140 L CB -0.301 41.420 42.059 -0.564 0.000 0.904 140 L HN 0.095 nan 8.230 nan 0.000 0.435 141 I N 0.089 120.580 120.570 -0.131 0.000 2.179 141 I HA -0.306 3.864 4.170 0.001 0.000 0.242 141 I C 2.206 178.304 176.117 -0.031 0.000 1.088 141 I CA 1.184 62.437 61.300 -0.078 0.000 1.357 141 I CB -0.286 37.669 38.000 -0.075 0.000 1.051 141 I HN 0.370 nan 8.210 nan 0.000 0.409 142 N N 0.727 119.397 118.700 -0.051 0.000 2.120 142 N HA -0.187 4.553 4.740 0.001 0.000 0.188 142 N C 1.770 177.246 175.510 -0.056 0.000 1.024 142 N CA 1.101 54.121 53.050 -0.049 0.000 0.852 142 N CB -0.575 37.882 38.487 -0.050 0.000 1.003 142 N HN 0.208 nan 8.380 nan 0.000 0.424 143 L N 0.951 122.133 121.223 -0.069 0.000 2.012 143 L HA -0.164 4.176 4.340 0.001 0.000 0.210 143 L C 1.786 178.551 176.870 -0.174 0.000 1.073 143 L CA 1.920 56.685 54.840 -0.125 0.000 0.748 143 L CB -0.840 41.113 42.059 -0.177 0.000 0.891 143 L HN 0.184 nan 8.230 nan 0.000 0.431 144 H N -0.855 118.136 119.070 -0.132 0.000 2.389 144 H HA -0.002 4.554 4.556 0.001 0.000 0.299 144 H C 2.356 177.626 175.328 -0.097 0.000 1.081 144 H CA 1.630 57.615 56.048 -0.105 0.000 1.345 144 H CB -0.009 29.690 29.762 -0.105 0.000 1.393 144 H HN 0.292 nan 8.280 nan 0.000 0.520 145 R N -0.393 120.105 120.500 -0.003 0.000 2.073 145 R HA -0.075 4.265 4.340 0.001 0.000 0.234 145 R C 2.611 178.835 176.300 -0.127 0.000 1.134 145 R CA 1.148 57.210 56.100 -0.064 0.000 0.952 145 R CB -0.601 29.658 30.300 -0.068 0.000 0.850 145 R HN 0.385 nan 8.270 nan 0.000 0.433 146 G N 0.773 109.496 108.800 -0.128 0.000 2.446 146 G HA2 -0.366 3.594 3.960 0.001 0.000 0.217 146 G HA3 -0.366 3.594 3.960 0.001 0.000 0.217 146 G C 1.390 176.178 174.900 -0.187 0.000 1.168 146 G CA 0.974 45.974 45.100 -0.166 0.000 0.771 146 G HN 0.270 nan 8.290 nan 0.000 0.551 147 Q N 0.645 120.351 119.800 -0.156 0.000 2.050 147 Q HA 0.051 4.392 4.340 0.001 0.000 0.202 147 Q C 2.586 178.514 176.000 -0.120 0.000 0.980 147 Q CA 2.215 57.935 55.803 -0.138 0.000 0.840 147 Q CB -1.053 27.583 28.738 -0.170 0.000 0.898 147 Q HN 0.307 nan 8.270 nan 0.000 0.424 148 G N 0.525 109.261 108.800 -0.106 0.000 2.440 148 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 148 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 148 G C 1.327 176.144 174.900 -0.138 0.000 1.154 148 G CA 1.016 46.073 45.100 -0.071 0.000 0.767 148 G HN 0.402 nan 8.290 nan 0.000 0.552 149 L N 0.559 121.601 121.223 -0.302 0.000 2.072 149 L HA 0.091 4.431 4.340 0.001 0.000 0.205 149 L C 2.237 178.643 176.870 -0.773 0.000 1.079 149 L CA 2.026 56.496 54.840 -0.618 0.000 0.752 149 L CB -0.481 41.113 42.059 -0.775 0.000 0.906 149 L HN 0.145 nan 8.230 nan 0.000 0.436 150 D N -0.375 119.737 120.400 -0.479 0.000 2.104 150 D HA -0.210 4.430 4.640 0.001 0.000 0.194 150 D C 2.243 178.547 176.300 0.006 0.000 0.994 150 D CA 1.671 55.557 54.000 -0.191 0.000 0.830 150 D CB -0.090 40.663 40.800 -0.077 0.000 0.959 150 D HN 0.424 nan 8.370 nan 0.000 0.452 151 I N -0.431 120.136 120.570 -0.006 0.000 2.286 151 I HA -0.270 3.900 4.170 0.001 0.000 0.248 151 I C 2.131 178.329 176.117 0.135 0.000 1.115 151 I CA 0.799 62.136 61.300 0.062 0.000 1.392 151 I CB -0.297 37.728 38.000 0.042 0.000 1.065 151 I HN 0.110 nan 8.210 nan 0.000 0.418 152 Y N 0.893 121.193 120.300 -0.000 0.000 2.145 152 Y HA -0.285 4.266 4.550 0.001 0.000 0.286 152 Y C 2.313 178.393 175.900 0.299 0.000 1.145 152 Y CA 1.696 59.871 58.100 0.125 0.000 1.148 152 Y CB -0.193 38.208 38.460 -0.099 0.000 0.981 152 Y HN 0.098 nan 8.280 nan 0.000 0.507 153 W N 0.834 122.334 121.300 0.333 0.000 2.338 153 W HA -0.189 4.471 4.660 0.000 0.000 0.304 153 W C 2.720 179.317 176.519 0.129 0.000 1.212 153 W CA 1.676 59.163 57.345 0.238 0.000 1.264 153 W CB -1.219 28.348 29.460 0.178 0.000 1.142 153 W HN 0.155 nan 8.180 nan 0.000 0.512 154 R N 0.579 121.278 120.500 0.333 0.000 2.066 154 R HA -0.146 4.195 4.340 0.001 0.000 0.232 154 R C 1.410 177.760 176.300 0.084 0.000 1.131 154 R CA 2.038 58.245 56.100 0.178 0.000 0.955 154 R CB -0.457 29.925 30.300 0.137 0.000 0.851 154 R HN -0.060 nan 8.270 nan 0.000 0.432 155 D N -0.754 119.675 120.400 0.049 0.000 2.317 155 D HA -0.064 4.576 4.640 0.001 0.000 0.211 155 D C 0.830 176.962 176.300 -0.281 0.000 0.966 155 D CA 0.839 54.777 54.000 -0.104 0.000 0.876 155 D CB 0.096 40.820 40.800 -0.126 0.000 0.927 155 D HN 0.248 nan 8.370 nan 0.000 0.519 156 F N -0.064 119.754 119.950 -0.220 0.000 2.678 156 F HA 0.196 4.723 4.527 0.001 0.000 0.305 156 F C 0.688 176.449 175.800 -0.065 0.000 1.090 156 F CA -0.700 57.164 58.000 -0.227 0.000 1.272 156 F CB 0.383 39.079 39.000 -0.506 0.000 1.060 156 F HN -0.163 nan 8.300 nan 0.000 0.576 157 L N 3.761 125.049 121.223 0.108 0.000 2.543 157 L HA 0.042 4.382 4.340 0.001 0.000 0.285 157 L C -1.636 175.255 176.870 0.035 0.000 1.236 157 L CA -0.746 54.143 54.840 0.081 0.000 0.871 157 L CB 0.163 42.252 42.059 0.051 0.000 1.121 157 L HN -0.126 nan 8.230 nan 0.000 0.501 158 P HA 0.063 nan 4.420 nan 0.000 0.241 158 P C 0.263 177.612 177.300 0.081 0.000 1.783 158 P CA -0.107 63.021 63.100 0.047 0.000 1.052 158 P CB 0.300 32.014 31.700 0.023 0.000 1.594 159 E N 0.674 120.955 120.200 0.135 0.000 2.106 159 E HA -0.033 4.317 4.350 0.001 0.000 0.192 159 E C 0.099 176.786 176.600 0.145 0.000 0.984 159 E CA 0.822 57.321 56.400 0.164 0.000 0.806 159 E CB 0.123 29.983 29.700 0.267 0.000 0.750 159 E HN 0.332 nan 8.360 nan 0.000 0.458 160 I N 1.372 122.035 120.570 0.155 0.000 2.533 160 I HA 0.320 4.490 4.170 0.001 0.000 0.290 160 I C -0.766 175.320 176.117 -0.050 0.000 1.056 160 I CA -0.671 60.678 61.300 0.083 0.000 1.057 160 I CB 2.238 40.350 38.000 0.185 0.000 1.240 160 I HN -0.055 nan 8.210 nan 0.000 0.423 161 I N 7.705 128.205 120.570 -0.116 0.000 2.382 161 I HA 0.330 4.500 4.170 0.001 0.000 0.285 161 I C -2.089 173.830 176.117 -0.330 0.000 1.007 161 I CA -1.781 59.403 61.300 -0.195 0.000 1.142 161 I CB 1.633 39.582 38.000 -0.084 0.000 1.289 161 I HN 0.269 nan 8.210 nan 0.000 0.453 162 P HA 0.136 nan 4.420 nan 0.000 0.272 162 P C -0.203 176.876 177.300 -0.368 0.000 1.223 162 P CA -0.123 62.572 63.100 -0.674 0.000 0.784 162 P CB 0.787 31.640 31.700 -1.411 0.000 0.923 163 T N -2.210 112.195 114.554 -0.248 0.000 2.897 163 T HA 0.141 4.492 4.350 0.001 0.000 0.278 163 T C 1.323 175.945 174.700 -0.129 0.000 0.981 163 T CA -0.470 61.528 62.100 -0.170 0.000 0.973 163 T CB 0.919 69.727 68.868 -0.099 0.000 1.092 163 T HN 0.482 nan 8.240 nan 0.000 0.543 164 Q N -0.024 119.693 119.800 -0.138 0.000 2.061 164 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 164 Q C 2.159 178.216 176.000 0.094 0.000 0.984 164 Q CA 2.149 57.886 55.803 -0.109 0.000 0.846 164 Q CB -0.198 28.453 28.738 -0.144 0.000 0.902 164 Q HN 0.903 nan 8.270 nan 0.000 0.421 165 E N -0.197 120.051 120.200 0.080 0.000 2.058 165 E HA -0.233 4.117 4.350 0.001 0.000 0.194 165 E C 2.037 178.731 176.600 0.157 0.000 0.997 165 E CA 1.543 58.019 56.400 0.126 0.000 0.801 165 E CB -0.121 29.631 29.700 0.087 0.000 0.746 165 E HN 0.451 nan 8.360 nan 0.000 0.450 166 M N -0.329 119.347 119.600 0.126 0.000 2.108 166 M HA -0.189 4.291 4.480 0.001 0.000 0.261 166 M C 2.259 178.783 176.300 0.373 0.000 1.066 166 M CA 1.698 57.125 55.300 0.211 0.000 1.107 166 M CB -0.498 32.164 32.600 0.102 0.000 1.356 166 M HN 0.264 nan 8.290 nan 0.000 0.406 167 Y N 1.249 121.640 120.300 0.152 0.000 2.128 167 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 167 Y C 1.937 177.993 175.900 0.260 0.000 1.154 167 Y CA 1.760 60.013 58.100 0.254 0.000 1.149 167 Y CB -0.254 38.261 38.460 0.091 0.000 0.976 167 Y HN 0.077 nan 8.280 nan 0.000 0.505 168 L N 0.293 121.751 121.223 0.392 0.000 2.131 168 L HA -0.251 4.090 4.340 0.001 0.000 0.210 168 L C 2.034 178.969 176.870 0.108 0.000 1.092 168 L CA 1.202 56.201 54.840 0.266 0.000 0.759 168 L CB -0.593 41.652 42.059 0.311 0.000 0.903 168 L HN 0.335 nan 8.230 nan 0.000 0.435 169 N N -0.368 118.405 118.700 0.121 0.000 2.216 169 N HA -0.174 4.567 4.740 0.001 0.000 0.183 169 N C 1.840 177.355 175.510 0.008 0.000 1.017 169 N CA 1.048 54.139 53.050 0.068 0.000 0.861 169 N CB -0.227 38.311 38.487 0.085 0.000 0.986 169 N HN 0.268 nan 8.380 nan 0.000 0.428 170 M N 1.078 120.682 119.600 0.007 0.000 2.108 170 M HA -0.094 4.386 4.480 0.001 0.000 0.261 170 M C 1.637 177.846 176.300 -0.152 0.000 1.066 170 M CA 1.243 56.472 55.300 -0.118 0.000 1.107 170 M CB -0.392 32.114 32.600 -0.157 0.000 1.356 170 M HN -0.130 nan 8.290 nan 0.000 0.406 171 V N 0.940 120.734 119.914 -0.201 0.000 2.343 171 V HA -0.316 3.804 4.120 0.001 0.000 0.247 171 V C 2.733 178.785 176.094 -0.069 0.000 1.051 171 V CA 1.550 63.754 62.300 -0.161 0.000 1.036 171 V CB -0.700 31.012 31.823 -0.184 0.000 0.654 171 V HN 0.481 nan 8.190 nan 0.000 0.451 172 M N -0.255 119.318 119.600 -0.045 0.000 2.149 172 M HA -0.172 4.308 4.480 0.001 0.000 0.261 172 M C 2.093 178.374 176.300 -0.031 0.000 1.064 172 M CA 1.655 56.938 55.300 -0.028 0.000 1.102 172 M CB -1.320 31.275 32.600 -0.009 0.000 1.369 172 M HN 0.478 nan 8.290 nan 0.000 0.408 173 N N 0.037 118.708 118.700 -0.047 0.000 2.092 173 N HA -0.131 4.609 4.740 0.001 0.000 0.189 173 N C 1.737 177.212 175.510 -0.058 0.000 1.040 173 N CA 1.091 54.108 53.050 -0.055 0.000 0.845 173 N CB -0.146 38.295 38.487 -0.077 0.000 1.017 173 N HN 0.372 nan 8.380 nan 0.000 0.426 174 K N 0.585 120.942 120.400 -0.072 0.000 1.969 174 K HA -0.056 4.265 4.320 0.001 0.000 0.220 174 K C 1.979 178.573 176.600 -0.011 0.000 1.040 174 K CA 1.782 58.029 56.287 -0.066 0.000 0.981 174 K CB -0.261 32.193 32.500 -0.078 0.000 0.746 174 K HN 0.025 nan 8.250 nan 0.000 0.444 175 T N -0.026 114.546 114.554 0.031 0.000 2.788 175 T HA -0.089 4.261 4.350 0.001 0.000 0.268 175 T C 1.765 176.577 174.700 0.187 0.000 1.044 175 T CA 1.260 63.439 62.100 0.133 0.000 1.139 175 T CB -0.540 68.420 68.868 0.153 0.000 0.867 175 T HN 0.568 nan 8.240 nan 0.000 0.454 176 G N 0.957 109.797 108.800 0.068 0.000 2.432 176 G HA2 -0.023 3.937 3.960 0.001 0.000 0.219 176 G HA3 -0.023 3.937 3.960 0.001 0.000 0.219 176 G C 1.685 176.640 174.900 0.091 0.000 1.135 176 G CA 0.867 46.005 45.100 0.064 0.000 0.767 176 G HN 0.561 nan 8.290 nan 0.000 0.550 177 G N 1.065 109.888 108.800 0.037 0.000 2.446 177 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 177 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 177 G C 1.786 176.678 174.900 -0.014 0.000 1.168 177 G CA 0.809 45.903 45.100 -0.009 0.000 0.771 177 G HN 0.424 nan 8.290 nan 0.000 0.551 178 L N -0.935 120.284 121.223 -0.007 0.000 2.046 178 L HA 0.011 4.352 4.340 0.001 0.000 0.208 178 L C 2.759 179.560 176.870 -0.115 0.000 1.077 178 L CA 0.869 55.657 54.840 -0.086 0.000 0.747 178 L CB -0.407 41.575 42.059 -0.128 0.000 0.896 178 L HN 0.161 nan 8.230 nan 0.000 0.432 179 F N -0.029 119.875 119.950 -0.076 0.000 2.075 179 F HA -0.185 4.342 4.527 0.000 0.000 0.297 179 F C 2.782 178.559 175.800 -0.039 0.000 1.113 179 F CA 1.365 59.325 58.000 -0.067 0.000 1.218 179 F CB -0.338 38.614 39.000 -0.080 0.000 0.984 179 F HN -0.122 nan 8.300 nan 0.000 0.472 180 R N -0.285 120.308 120.500 0.155 0.000 2.120 180 R HA -0.158 4.182 4.340 0.001 0.000 0.234 180 R C 2.065 178.387 176.300 0.038 0.000 1.123 180 R CA 1.011 57.161 56.100 0.083 0.000 0.975 180 R CB -0.688 29.645 30.300 0.054 0.000 0.866 180 R HN 0.240 nan 8.270 nan 0.000 0.446 181 L N 0.723 121.948 121.223 0.003 0.000 1.994 181 L HA -0.141 4.199 4.340 0.001 0.000 0.208 181 L C 1.909 178.778 176.870 -0.002 0.000 1.071 181 L CA 2.007 56.837 54.840 -0.018 0.000 0.745 181 L CB -0.933 41.085 42.059 -0.068 0.000 0.892 181 L HN 0.025 nan 8.230 nan 0.000 0.431 182 T N -0.024 114.516 114.554 -0.023 0.000 2.684 182 T HA -0.215 4.135 4.350 0.001 0.000 0.267 182 T C 1.827 176.530 174.700 0.005 0.000 1.036 182 T CA 1.934 64.020 62.100 -0.023 0.000 1.148 182 T CB -0.448 68.377 68.868 -0.071 0.000 0.863 182 T HN 0.304 nan 8.240 nan 0.000 0.436 183 L N 1.052 122.292 121.223 0.028 0.000 2.027 183 L HA 0.008 4.348 4.340 0.001 0.000 0.206 183 L C 2.514 179.400 176.870 0.028 0.000 1.074 183 L CA 1.710 56.576 54.840 0.042 0.000 0.745 183 L CB -0.389 41.723 42.059 0.088 0.000 0.898 183 L HN 0.072 nan 8.230 nan 0.000 0.433 184 R N -0.864 119.657 120.500 0.035 0.000 2.120 184 R HA -0.127 4.214 4.340 0.001 0.000 0.234 184 R C 2.253 178.569 176.300 0.026 0.000 1.123 184 R CA 1.482 57.601 56.100 0.032 0.000 0.975 184 R CB -0.480 29.840 30.300 0.033 0.000 0.866 184 R HN 0.397 nan 8.270 nan 0.000 0.446 185 L N 0.060 121.298 121.223 0.025 0.000 2.027 185 L HA -0.150 4.190 4.340 0.001 0.000 0.206 185 L C 2.542 179.420 176.870 0.013 0.000 1.074 185 L CA 1.333 56.189 54.840 0.026 0.000 0.745 185 L CB -0.296 41.784 42.059 0.034 0.000 0.898 185 L HN 0.237 nan 8.230 nan 0.000 0.433 186 M N -0.665 118.935 119.600 -0.000 0.000 2.108 186 M HA -0.236 4.244 4.480 0.001 0.000 0.261 186 M C 2.096 178.368 176.300 -0.047 0.000 1.066 186 M CA 1.773 57.059 55.300 -0.023 0.000 1.107 186 M CB -0.368 32.212 32.600 -0.033 0.000 1.356 186 M HN 0.230 nan 8.290 nan 0.000 0.406 187 E N 0.071 120.247 120.200 -0.041 0.000 2.150 187 E HA -0.117 4.234 4.350 0.001 0.000 0.193 187 E C 2.003 178.623 176.600 0.034 0.000 0.985 187 E CA 1.078 57.452 56.400 -0.043 0.000 0.814 187 E CB -0.091 29.614 29.700 0.007 0.000 0.752 187 E HN 0.504 nan 8.360 nan 0.000 0.466 188 A N 0.816 123.656 122.820 0.033 0.000 2.014 188 A HA -0.054 4.266 4.320 0.001 0.000 0.218 188 A C 2.040 179.651 177.584 0.045 0.000 1.163 188 A CA 0.718 52.782 52.037 0.045 0.000 0.652 188 A CB -0.214 18.807 19.000 0.035 0.000 0.808 188 A HN 0.121 nan 8.150 nan 0.000 0.449 189 L N -0.735 120.506 121.223 0.030 0.000 2.477 189 L HA 0.075 4.416 4.340 0.001 0.000 0.220 189 L C 1.308 178.197 176.870 0.030 0.000 1.106 189 L CA 0.012 54.870 54.840 0.029 0.000 0.851 189 L CB -0.099 41.971 42.059 0.019 0.000 0.994 189 L HN 0.302 nan 8.230 nan 0.000 0.462 190 S N 1.840 117.557 115.700 0.027 0.000 2.596 190 S HA 0.021 4.491 4.470 0.001 0.000 0.298 190 S C -1.284 173.368 174.600 0.086 0.000 1.255 190 S CA -0.950 57.275 58.200 0.042 0.000 1.083 190 S CB 0.469 63.679 63.200 0.018 0.000 0.837 190 S HN 0.103 nan 8.310 nan 0.000 0.499 191 P HA 0.154 nan 4.420 nan 0.000 0.255 191 P C -0.358 176.981 177.300 0.066 0.000 1.301 191 P CA -0.147 62.985 63.100 0.053 0.000 0.817 191 P CB 0.103 31.823 31.700 0.033 0.000 1.259 196 G N 1.109 109.877 108.800 -0.053 0.000 2.728 196 G HA2 -0.162 3.799 3.960 0.001 0.000 0.294 196 G HA3 -0.162 3.799 3.960 0.001 0.000 0.294 196 G C -0.168 174.694 174.900 -0.064 0.000 1.342 196 G CA -0.468 44.601 45.100 -0.053 0.000 0.866 196 G HN 1.094 nan 8.290 nan 0.000 0.534 197 H N -0.528 118.573 119.070 0.052 0.000 2.852 197 H HA 0.509 5.065 4.556 0.001 0.000 0.362 197 H C 0.927 176.323 175.328 0.114 0.000 1.122 197 H CA 0.465 56.552 56.048 0.065 0.000 1.419 197 H CB 0.472 30.267 29.762 0.054 0.000 1.401 197 H HN 0.945 nan 8.280 nan 0.000 0.609 198 S N 1.032 116.828 115.700 0.159 0.000 2.558 198 S HA 0.009 4.479 4.470 0.001 0.000 0.288 198 S C 1.304 176.000 174.600 0.161 0.000 1.318 198 S CA -0.733 57.550 58.200 0.139 0.000 1.056 198 S CB -0.109 63.180 63.200 0.149 0.000 0.853 198 S HN 0.592 nan 8.310 nan 0.000 0.505 199 L N 5.227 126.514 121.223 0.106 0.000 2.629 199 L HA 0.108 4.449 4.340 0.001 0.000 0.230 199 L C 1.702 178.716 176.870 0.240 0.000 1.151 199 L CA -0.172 54.772 54.840 0.173 0.000 0.924 199 L CB -0.318 41.794 42.059 0.089 0.000 1.137 199 L HN 0.548 nan 8.230 nan 0.000 0.457 200 V N 1.011 121.033 119.914 0.180 0.000 2.295 200 V HA -0.152 3.968 4.120 0.001 0.000 0.246 200 V C -0.043 176.124 176.094 0.121 0.000 1.049 200 V CA 1.970 64.353 62.300 0.138 0.000 1.024 200 V CB -1.134 30.750 31.823 0.102 0.000 0.648 200 V HN 0.379 nan 8.190 nan 0.000 0.447 201 P HA -0.206 nan 4.420 nan 0.000 0.215 201 P C 1.725 179.031 177.300 0.009 0.000 1.153 201 P CA 1.566 64.710 63.100 0.074 0.000 0.853 201 P CB -0.137 31.657 31.700 0.158 0.000 0.788 202 F N -0.385 119.569 119.950 0.006 0.000 2.186 202 F HA -0.132 4.395 4.527 0.001 0.000 0.299 202 F C 1.915 177.690 175.800 -0.041 0.000 1.090 202 F CA 1.134 59.118 58.000 -0.025 0.000 1.307 202 F CB -0.652 38.403 39.000 0.090 0.000 1.019 202 F HN -0.241 nan 8.300 nan 0.000 0.489 203 I N 0.855 121.429 120.570 0.006 0.000 2.546 203 I HA -0.211 3.959 4.170 0.001 0.000 0.255 203 I C 1.910 177.884 176.117 -0.238 0.000 1.163 203 I CA 1.312 62.561 61.300 -0.086 0.000 1.457 203 I CB -0.881 37.218 38.000 0.165 0.000 1.092 203 I HN 0.178 nan 8.210 nan 0.000 0.434 204 N N -0.295 118.301 118.700 -0.174 0.000 2.084 204 N HA -0.214 4.526 4.740 0.001 0.000 0.190 204 N C 1.773 177.103 175.510 -0.300 0.000 1.030 204 N CA 1.142 54.078 53.050 -0.189 0.000 0.849 204 N CB -0.171 38.251 38.487 -0.108 0.000 1.012 204 N HN 0.203 nan 8.380 nan 0.000 0.423 205 L N 0.901 121.910 121.223 -0.358 0.000 2.046 205 L HA -0.066 4.274 4.340 0.001 0.000 0.208 205 L C 1.874 178.476 176.870 -0.446 0.000 1.077 205 L CA 1.305 55.913 54.840 -0.386 0.000 0.747 205 L CB -0.642 41.144 42.059 -0.455 0.000 0.896 205 L HN 0.155 nan 8.230 nan 0.000 0.432 206 L N -0.149 120.703 121.223 -0.618 0.000 2.042 206 L HA -0.079 4.262 4.340 0.001 0.000 0.210 206 L C 2.422 178.862 176.870 -0.718 0.000 1.076 206 L CA 2.080 56.554 54.840 -0.609 0.000 0.749 206 L CB -1.484 40.199 42.059 -0.627 0.000 0.893 206 L HN 0.372 nan 8.230 nan 0.000 0.432 207 G N -0.849 107.340 108.800 -1.018 0.000 2.418 207 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 207 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 207 G C 1.664 176.341 174.900 -0.372 0.000 1.158 207 G CA 1.063 45.500 45.100 -1.106 0.000 0.771 207 G HN 0.433 nan 8.290 nan 0.000 0.545 208 I N 0.403 120.818 120.570 -0.258 0.000 2.252 208 I HA -0.081 4.090 4.170 0.001 0.000 0.245 208 I C 2.618 178.692 176.117 -0.071 0.000 1.102 208 I CA 0.673 61.919 61.300 -0.090 0.000 1.385 208 I CB -0.151 37.815 38.000 -0.056 0.000 1.064 208 I HN 0.134 nan 8.210 nan 0.000 0.414 209 I N -0.263 120.222 120.570 -0.142 0.000 2.226 209 I HA -0.345 3.825 4.170 0.001 0.000 0.245 209 I C 2.608 178.677 176.117 -0.080 0.000 1.100 209 I CA 1.613 62.838 61.300 -0.126 0.000 1.374 209 I CB -0.483 37.425 38.000 -0.154 0.000 1.057 209 I HN 0.212 nan 8.210 nan 0.000 0.413 210 Y N 1.561 121.756 120.300 -0.176 0.000 2.165 210 Y HA -0.368 4.182 4.550 0.001 0.000 0.286 210 Y C 2.709 178.609 175.900 0.001 0.000 1.155 210 Y CA 2.135 60.194 58.100 -0.070 0.000 1.164 210 Y CB -0.176 38.259 38.460 -0.041 0.000 0.978 210 Y HN 0.126 nan 8.280 nan 0.000 0.513 211 Q N 0.542 120.419 119.800 0.128 0.000 2.083 211 Q HA -0.105 4.236 4.340 0.001 0.000 0.198 211 Q C 2.043 178.083 176.000 0.067 0.000 0.969 211 Q CA 2.160 58.040 55.803 0.128 0.000 0.838 211 Q CB -0.452 28.402 28.738 0.193 0.000 0.900 211 Q HN 0.682 nan 8.270 nan 0.000 0.436 212 I N -0.149 120.436 120.570 0.024 0.000 2.315 212 I HA -0.250 3.920 4.170 0.001 0.000 0.248 212 I C 2.545 178.624 176.117 -0.064 0.000 1.117 212 I CA 1.291 62.545 61.300 -0.077 0.000 1.404 212 I CB -0.338 37.444 38.000 -0.364 0.000 1.071 212 I HN 0.206 nan 8.210 nan 0.000 0.419 213 R N 1.076 121.514 120.500 -0.104 0.000 2.092 213 R HA -0.232 4.109 4.340 0.001 0.000 0.231 213 R C 1.957 178.222 176.300 -0.058 0.000 1.119 213 R CA 2.169 58.231 56.100 -0.064 0.000 0.970 213 R CB -0.237 29.983 30.300 -0.135 0.000 0.864 213 R HN 0.303 nan 8.270 nan 0.000 0.440 214 D N 0.279 120.567 120.400 -0.188 0.000 2.084 214 D HA -0.182 4.459 4.640 0.001 0.000 0.194 214 D C 1.273 177.565 176.300 -0.014 0.000 0.990 214 D CA 1.861 55.762 54.000 -0.166 0.000 0.826 214 D CB -0.157 40.499 40.800 -0.240 0.000 0.971 214 D HN 0.203 nan 8.370 nan 0.000 0.453 215 D N -1.036 119.397 120.400 0.056 0.000 2.123 215 D HA -0.195 4.445 4.640 0.001 0.000 0.196 215 D C 1.747 178.108 176.300 0.102 0.000 0.992 215 D CA 0.850 54.916 54.000 0.109 0.000 0.833 215 D CB -0.613 40.301 40.800 0.190 0.000 0.954 215 D HN 0.360 nan 8.370 nan 0.000 0.455 216 Y N 1.381 121.673 120.300 -0.014 0.000 2.114 216 Y HA -0.162 4.388 4.550 0.001 0.000 0.284 216 Y C 2.161 178.048 175.900 -0.021 0.000 1.143 216 Y CA 1.426 59.514 58.100 -0.020 0.000 1.135 216 Y CB -0.541 37.885 38.460 -0.056 0.000 0.980 216 Y HN -0.078 nan 8.280 nan 0.000 0.499 217 L N 0.470 121.626 121.223 -0.112 0.000 2.131 217 L HA -0.250 4.090 4.340 0.001 0.000 0.210 217 L C 2.529 179.318 176.870 -0.136 0.000 1.092 217 L CA 1.437 56.164 54.840 -0.188 0.000 0.759 217 L CB -0.802 41.216 42.059 -0.068 0.000 0.903 217 L HN 0.400 nan 8.230 nan 0.000 0.435 218 N N 0.866 119.525 118.700 -0.069 0.000 2.104 218 N HA -0.191 4.550 4.740 0.001 0.000 0.190 218 N C 1.877 177.365 175.510 -0.037 0.000 1.024 218 N CA 1.519 54.553 53.050 -0.025 0.000 0.853 218 N CB 0.061 38.549 38.487 0.001 0.000 1.008 218 N HN 0.343 nan 8.380 nan 0.000 0.424 219 L N 0.231 121.406 121.223 -0.081 0.000 2.162 219 L HA -0.037 4.303 4.340 0.001 0.000 0.205 219 L C 2.469 179.279 176.870 -0.100 0.000 1.086 219 L CA 0.618 55.422 54.840 -0.060 0.000 0.778 219 L CB -0.290 41.730 42.059 -0.066 0.000 0.928 219 L HN 0.032 nan 8.230 nan 0.000 0.446 220 K N 0.623 120.845 120.400 -0.297 0.000 2.057 220 K HA -0.153 4.167 4.320 0.001 0.000 0.206 220 K C 1.630 178.125 176.600 -0.176 0.000 1.050 220 K CA 1.432 57.514 56.287 -0.341 0.000 0.935 220 K CB -0.231 31.852 32.500 -0.695 0.000 0.715 220 K HN 0.123 nan 8.250 nan 0.000 0.439 221 D N -0.526 119.798 120.400 -0.128 0.000 2.149 221 D HA -0.171 4.470 4.640 0.001 0.000 0.198 221 D C 1.626 177.902 176.300 -0.040 0.000 0.990 221 D CA 0.901 54.856 54.000 -0.075 0.000 0.839 221 D CB -0.239 40.535 40.800 -0.042 0.000 0.948 221 D HN 0.198 nan 8.370 nan 0.000 0.460 222 F N 1.265 121.127 119.950 -0.147 0.000 2.206 222 F HA -0.012 4.515 4.527 -0.001 0.000 0.298 222 F C 1.381 177.105 175.800 -0.125 0.000 1.090 222 F CA 0.745 58.661 58.000 -0.141 0.000 1.323 222 F CB -0.162 38.779 39.000 -0.098 0.000 1.028 222 F HN -0.144 nan 8.300 nan 0.000 0.492 231 A N 1.002 123.767 122.820 -0.091 0.000 2.687 231 A HA -0.263 4.057 4.320 0.001 0.000 0.299 231 A C 1.521 179.004 177.584 -0.169 0.000 1.497 231 A CA 1.069 52.969 52.037 -0.229 0.000 0.751 231 A CB -1.699 16.936 19.000 -0.608 0.000 1.048 231 A HN 0.407 nan 8.150 nan 0.000 0.464 232 E N -0.021 120.153 120.200 -0.042 0.000 2.209 232 E HA -0.197 4.153 4.350 0.001 0.000 0.196 232 E C 1.272 177.853 176.600 -0.033 0.000 0.993 232 E CA 1.455 57.835 56.400 -0.034 0.000 0.819 232 E CB -0.106 29.592 29.700 -0.003 0.000 0.745 232 E HN 0.802 nan 8.360 nan 0.000 0.477 233 D N 0.195 120.582 120.400 -0.021 0.000 2.182 233 D HA -0.147 4.493 4.640 0.001 0.000 0.201 233 D C 1.982 178.271 176.300 -0.018 0.000 0.986 233 D CA 0.669 54.668 54.000 -0.000 0.000 0.847 233 D CB -0.185 40.626 40.800 0.019 0.000 0.942 233 D HN 0.291 nan 8.370 nan 0.000 0.467 234 I N 0.444 120.979 120.570 -0.058 0.000 2.202 234 I HA -0.219 3.951 4.170 0.001 0.000 0.242 234 I C 2.214 178.299 176.117 -0.053 0.000 1.091 234 I CA 1.062 62.323 61.300 -0.064 0.000 1.368 234 I CB -0.447 37.484 38.000 -0.114 0.000 1.058 234 I HN -0.044 nan 8.210 nan 0.000 0.410 235 T N -0.040 114.475 114.554 -0.066 0.000 2.759 235 T HA -0.256 4.094 4.350 0.001 0.000 0.269 235 T C 1.780 176.463 174.700 -0.027 0.000 1.042 235 T CA 1.548 63.619 62.100 -0.048 0.000 1.140 235 T CB -0.289 68.549 68.868 -0.050 0.000 0.864 235 T HN 0.425 nan 8.240 nan 0.000 0.455 236 E N 0.380 120.570 120.200 -0.017 0.000 2.208 236 E HA -0.009 4.341 4.350 0.001 0.000 0.193 236 E C 1.641 178.245 176.600 0.007 0.000 0.988 236 E CA 0.676 57.076 56.400 -0.000 0.000 0.828 236 E CB -0.216 29.492 29.700 0.013 0.000 0.763 236 E HN 0.559 nan 8.360 nan 0.000 0.478 237 G N 1.941 110.744 108.800 0.005 0.000 2.157 237 G HA2 -0.334 3.626 3.960 0.001 0.000 0.248 237 G HA3 -0.334 3.626 3.960 0.001 0.000 0.248 237 G C 0.202 175.126 174.900 0.041 0.000 0.979 237 G CA 0.424 45.531 45.100 0.011 0.000 0.650 237 G HN 0.346 nan 8.290 nan 0.000 0.529 238 K N 0.506 120.940 120.400 0.057 0.000 2.524 238 K HA 0.212 4.532 4.320 0.001 0.000 0.279 238 K C 0.839 177.512 176.600 0.121 0.000 0.993 238 K CA -0.365 55.984 56.287 0.103 0.000 1.030 238 K CB 0.041 32.602 32.500 0.101 0.000 0.891 238 K HN 0.019 nan 8.250 nan 0.000 0.488 239 L N 5.414 126.752 121.223 0.192 0.000 2.437 239 L HA 0.037 4.378 4.340 0.001 0.000 0.243 239 L C 0.413 177.426 176.870 0.238 0.000 1.346 239 L CA 0.437 55.383 54.840 0.176 0.000 1.233 239 L CB -1.343 40.848 42.059 0.221 0.000 1.436 239 L HN 0.734 nan 8.230 nan 0.000 0.416 240 S N -0.455 115.344 115.700 0.164 0.000 2.580 240 S HA 0.020 4.490 4.470 0.001 0.000 0.266 240 S C 1.260 175.874 174.600 0.024 0.000 1.354 240 S CA -0.323 57.992 58.200 0.191 0.000 1.008 240 S CB 0.636 63.911 63.200 0.124 0.000 0.898 240 S HN 0.399 nan 8.310 nan 0.000 0.555 241 F N 2.602 122.391 119.950 -0.267 0.000 2.126 241 F HA 0.064 4.591 4.527 0.000 0.000 0.299 241 F C -1.101 174.530 175.800 -0.283 0.000 1.096 241 F CA 1.406 59.017 58.000 -0.647 0.000 1.255 241 F CB -1.287 37.355 39.000 -0.596 0.000 0.997 241 F HN 0.486 nan 8.300 nan 0.000 0.479 242 P HA -0.147 nan 4.420 nan 0.000 0.219 242 P C 1.968 179.232 177.300 -0.060 0.000 1.150 242 P CA 1.255 64.385 63.100 0.049 0.000 0.814 242 P CB -0.033 31.741 31.700 0.123 0.000 0.787 243 I N -1.074 119.454 120.570 -0.070 0.000 2.315 243 I HA -0.132 4.038 4.170 0.001 0.000 0.248 243 I C 2.165 178.183 176.117 -0.165 0.000 1.117 243 I CA 1.364 62.611 61.300 -0.088 0.000 1.404 243 I CB -1.207 36.766 38.000 -0.046 0.000 1.071 243 I HN -0.130 nan 8.210 nan 0.000 0.419 244 V N 0.701 120.464 119.914 -0.250 0.000 2.358 244 V HA -0.282 3.839 4.120 0.001 0.000 0.246 244 V C 2.605 178.473 176.094 -0.377 0.000 1.047 244 V CA 1.866 63.970 62.300 -0.327 0.000 1.035 244 V CB -0.953 30.607 31.823 -0.438 0.000 0.658 244 V HN 0.492 nan 8.190 nan 0.000 0.452 245 H N 0.895 119.646 119.070 -0.531 0.000 2.293 245 H HA -0.168 4.388 4.556 0.000 0.000 0.300 245 H C 2.270 177.425 175.328 -0.289 0.000 1.082 245 H CA 2.151 57.879 56.048 -0.533 0.000 1.308 245 H CB -0.067 29.280 29.762 -0.690 0.000 1.375 245 H HN 0.363 nan 8.280 nan 0.000 0.495 246 A N 1.477 124.146 122.820 -0.251 0.000 1.908 246 A HA -0.133 4.188 4.320 0.001 0.000 0.218 246 A C 2.957 180.483 177.584 -0.096 0.000 1.181 246 A CA 1.561 53.503 52.037 -0.157 0.000 0.627 246 A CB -0.955 18.002 19.000 -0.073 0.000 0.818 246 A HN 0.452 nan 8.150 nan 0.000 0.445 247 L N -0.339 120.806 121.223 -0.129 0.000 2.046 247 L HA -0.192 4.149 4.340 0.001 0.000 0.208 247 L C 2.245 179.132 176.870 0.028 0.000 1.077 247 L CA 1.359 56.159 54.840 -0.068 0.000 0.747 247 L CB -0.591 41.384 42.059 -0.141 0.000 0.896 247 L HN 0.436 nan 8.230 nan 0.000 0.432 248 N N -0.498 118.129 118.700 -0.121 0.000 2.331 248 N HA -0.156 4.584 4.740 0.001 0.000 0.180 248 N C 1.771 177.190 175.510 -0.153 0.000 1.019 248 N CA 1.021 53.987 53.050 -0.140 0.000 0.881 248 N CB -0.061 38.301 38.487 -0.208 0.000 0.972 248 N HN 0.249 nan 8.380 nan 0.000 0.435 249 F N 2.538 122.268 119.950 -0.366 0.000 2.113 249 F HA -0.178 4.349 4.527 0.001 0.000 0.297 249 F C 2.636 178.342 175.800 -0.157 0.000 1.103 249 F CA 1.708 59.510 58.000 -0.331 0.000 1.248 249 F CB -0.568 38.152 39.000 -0.467 0.000 0.999 249 F HN 0.003 nan 8.300 nan 0.000 0.475 250 T N -1.389 113.254 114.554 0.148 0.000 2.746 250 T HA -0.226 4.124 4.350 0.001 0.000 0.267 250 T C 2.037 176.700 174.700 -0.061 0.000 1.039 250 T CA 1.519 63.680 62.100 0.102 0.000 1.142 250 T CB -0.620 68.384 68.868 0.226 0.000 0.866 250 T HN 0.366 nan 8.240 nan 0.000 0.444 251 K N 1.086 121.436 120.400 -0.083 0.000 1.978 251 K HA -0.165 4.155 4.320 0.001 0.000 0.214 251 K C 2.454 178.920 176.600 -0.223 0.000 1.049 251 K CA 2.006 58.134 56.287 -0.265 0.000 0.939 251 K CB -0.833 31.521 32.500 -0.243 0.000 0.721 251 K HN 0.303 nan 8.250 nan 0.000 0.441 252 T N 1.395 115.816 114.554 -0.222 0.000 2.685 252 T HA -0.118 4.232 4.350 0.001 0.000 0.268 252 T C 1.390 175.936 174.700 -0.257 0.000 1.034 252 T CA 1.576 63.536 62.100 -0.234 0.000 1.149 252 T CB -0.077 68.632 68.868 -0.266 0.000 0.860 252 T HN 0.191 nan 8.240 nan 0.000 0.449 253 K N 0.328 120.528 120.400 -0.332 0.000 2.444 253 K HA 0.288 4.609 4.320 0.001 0.000 0.193 253 K C 1.482 177.976 176.600 -0.177 0.000 1.024 253 K CA 0.379 56.488 56.287 -0.297 0.000 1.077 253 K CB -0.326 31.910 32.500 -0.438 0.000 0.833 253 K HN 0.459 nan 8.250 nan 0.000 0.517 254 G N 1.920 110.624 108.800 -0.160 0.000 2.179 254 G HA2 -0.323 3.637 3.960 0.001 0.000 0.257 254 G HA3 -0.323 3.637 3.960 0.001 0.000 0.257 254 G C -0.107 174.744 174.900 -0.082 0.000 1.010 254 G CA 0.110 45.139 45.100 -0.118 0.000 0.736 254 G HN 0.460 nan 8.290 nan 0.000 0.513 255 Q N 0.485 120.245 119.800 -0.067 0.000 3.184 255 Q HA 0.293 4.633 4.340 0.001 0.000 0.288 255 Q C 1.812 177.831 176.000 0.030 0.000 1.412 255 Q CA 0.295 56.096 55.803 -0.002 0.000 0.991 255 Q CB -0.008 28.755 28.738 0.042 0.000 1.688 255 Q HN 0.435 nan 8.270 nan 0.000 0.554 256 T N 0.740 115.294 114.554 0.001 0.000 2.592 256 T HA -0.251 4.100 4.350 0.001 0.000 0.267 256 T C 1.385 176.127 174.700 0.071 0.000 1.060 256 T CA 1.739 63.851 62.100 0.019 0.000 1.167 256 T CB 0.061 68.925 68.868 -0.007 0.000 0.863 256 T HN 0.443 nan 8.240 nan 0.000 0.431 257 E N 0.630 120.860 120.200 0.050 0.000 2.058 257 E HA -0.121 4.229 4.350 0.001 0.000 0.194 257 E C 2.481 179.118 176.600 0.062 0.000 0.997 257 E CA 1.177 57.606 56.400 0.049 0.000 0.801 257 E CB -0.312 29.409 29.700 0.035 0.000 0.746 257 E HN 0.375 nan 8.360 nan 0.000 0.450 258 Q N -1.067 118.778 119.800 0.074 0.000 2.084 258 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 258 Q C 2.014 178.061 176.000 0.078 0.000 0.978 258 Q CA 1.901 57.750 55.803 0.077 0.000 0.844 258 Q CB -0.410 28.388 28.738 0.100 0.000 0.898 258 Q HN 0.493 nan 8.270 nan 0.000 0.426 259 H N 0.199 119.275 119.070 0.010 0.000 2.267 259 H HA -0.109 4.448 4.556 0.001 0.000 0.297 259 H C 1.447 176.770 175.328 -0.009 0.000 1.080 259 H CA 2.086 58.131 56.048 -0.006 0.000 1.278 259 H CB -0.027 29.723 29.762 -0.020 0.000 1.365 259 H HN 0.223 nan 8.280 nan 0.000 0.489 260 N N 0.205 118.957 118.700 0.087 0.000 2.166 260 N HA -0.139 4.601 4.740 0.001 0.000 0.186 260 N C 1.887 177.383 175.510 -0.024 0.000 1.019 260 N CA 1.302 54.366 53.050 0.023 0.000 0.856 260 N CB -0.341 38.184 38.487 0.064 0.000 0.993 260 N HN 0.485 nan 8.380 nan 0.000 0.426 261 E N 0.806 121.001 120.200 -0.007 0.000 2.106 261 E HA 0.018 4.368 4.350 0.001 0.000 0.192 261 E C 1.850 178.428 176.600 -0.036 0.000 0.984 261 E CA 0.621 57.015 56.400 -0.011 0.000 0.806 261 E CB -0.233 29.473 29.700 0.010 0.000 0.750 261 E HN 0.355 nan 8.360 nan 0.000 0.458 262 I N 0.004 120.534 120.570 -0.067 0.000 2.179 262 I HA -0.277 3.894 4.170 0.001 0.000 0.242 262 I C 2.257 178.315 176.117 -0.098 0.000 1.088 262 I CA 0.879 62.128 61.300 -0.085 0.000 1.357 262 I CB -0.251 37.675 38.000 -0.123 0.000 1.051 262 I HN 0.145 nan 8.210 nan 0.000 0.409 263 L N 0.106 121.243 121.223 -0.143 0.000 2.012 263 L HA -0.250 4.090 4.340 0.001 0.000 0.210 263 L C 2.789 179.622 176.870 -0.062 0.000 1.073 263 L CA 1.574 56.345 54.840 -0.115 0.000 0.748 263 L CB -0.626 41.353 42.059 -0.133 0.000 0.891 263 L HN 0.198 nan 8.230 nan 0.000 0.431 264 R N -0.101 120.371 120.500 -0.047 0.000 2.081 264 R HA -0.135 4.205 4.340 0.001 0.000 0.235 264 R C 2.266 178.551 176.300 -0.025 0.000 1.131 264 R CA 1.352 57.435 56.100 -0.028 0.000 0.960 264 R CB -0.335 29.956 30.300 -0.016 0.000 0.856 264 R HN 0.332 nan 8.270 nan 0.000 0.436 265 I N 0.677 121.231 120.570 -0.027 0.000 2.202 265 I HA -0.277 3.893 4.170 0.001 0.000 0.242 265 I C 2.184 178.284 176.117 -0.027 0.000 1.091 265 I CA 1.202 62.489 61.300 -0.022 0.000 1.368 265 I CB -0.223 37.766 38.000 -0.017 0.000 1.058 265 I HN 0.137 nan 8.210 nan 0.000 0.410 266 L N 0.201 121.404 121.223 -0.034 0.000 2.042 266 L HA -0.250 4.090 4.340 0.001 0.000 0.210 266 L C 2.458 179.313 176.870 -0.026 0.000 1.076 266 L CA 1.443 56.265 54.840 -0.030 0.000 0.749 266 L CB -0.508 41.531 42.059 -0.033 0.000 0.893 266 L HN 0.293 nan 8.230 nan 0.000 0.432 267 L N -0.750 120.456 121.223 -0.028 0.000 2.291 267 L HA -0.174 4.167 4.340 0.001 0.000 0.214 267 L C 2.336 179.191 176.870 -0.025 0.000 1.120 267 L CA 0.568 55.392 54.840 -0.027 0.000 0.799 267 L CB -0.249 41.793 42.059 -0.027 0.000 0.925 267 L HN 0.297 nan 8.230 nan 0.000 0.446 268 L N -0.545 120.665 121.223 -0.023 0.000 2.275 268 L HA -0.089 4.252 4.340 0.001 0.000 0.215 268 L C 0.658 177.516 176.870 -0.021 0.000 1.119 268 L CA 0.106 54.934 54.840 -0.020 0.000 0.790 268 L CB -0.191 41.859 42.059 -0.016 0.000 0.919 268 L HN 0.277 nan 8.230 nan 0.000 0.443 269 R N 0.538 121.024 120.500 -0.024 0.000 3.264 269 R HA -0.159 4.182 4.340 0.001 0.000 0.251 269 R C 0.212 176.498 176.300 -0.024 0.000 0.971 269 R CA 0.733 56.819 56.100 -0.024 0.000 0.658 269 R CB -2.991 27.295 30.300 -0.023 0.000 1.095 269 R HN 0.218 nan 8.270 nan 0.000 0.443 270 T N -1.491 113.047 114.554 -0.027 0.000 2.882 270 T HA 0.402 4.752 4.350 0.001 0.000 0.287 270 T C 1.034 175.714 174.700 -0.033 0.000 0.992 270 T CA -0.054 62.032 62.100 -0.024 0.000 1.076 270 T CB 1.011 69.868 68.868 -0.018 0.000 0.961 270 T HN 0.261 nan 8.240 nan 0.000 0.490 271 S N 2.504 118.192 115.700 -0.021 0.000 2.539 271 S HA 0.131 4.601 4.470 0.001 0.000 0.221 271 S C 0.314 174.917 174.600 0.006 0.000 0.987 271 S CA -0.418 57.772 58.200 -0.017 0.000 0.929 271 S CB 0.088 63.284 63.200 -0.006 0.000 0.832 271 S HN 0.808 nan 8.310 nan 0.000 0.492 272 D N 2.828 123.234 120.400 0.010 0.000 2.349 272 D HA 0.024 4.664 4.640 0.001 0.000 0.266 272 D C 1.072 177.409 176.300 0.061 0.000 1.293 272 D CA 0.235 54.256 54.000 0.034 0.000 0.926 272 D CB 0.597 41.413 40.800 0.027 0.000 1.090 272 D HN 0.134 nan 8.370 nan 0.000 0.502 273 K N 3.321 123.788 120.400 0.113 0.000 2.059 273 K HA -0.235 4.086 4.320 0.001 0.000 0.212 273 K C 0.857 177.590 176.600 0.222 0.000 1.050 273 K CA 1.733 58.159 56.287 0.231 0.000 0.927 273 K CB 0.210 32.850 32.500 0.233 0.000 0.714 273 K HN 0.374 nan 8.250 nan 0.000 0.447 274 D N 0.460 120.936 120.400 0.127 0.000 2.117 274 D HA -0.158 4.483 4.640 0.001 0.000 0.197 274 D C 1.908 178.264 176.300 0.093 0.000 0.987 274 D CA 1.320 55.378 54.000 0.098 0.000 0.829 274 D CB -0.147 40.690 40.800 0.061 0.000 0.961 274 D HN 0.361 nan 8.370 nan 0.000 0.460 275 I N 0.521 121.134 120.570 0.071 0.000 2.353 275 I HA -0.196 3.974 4.170 0.001 0.000 0.248 275 I C 2.193 178.343 176.117 0.055 0.000 1.119 275 I CA 0.870 62.200 61.300 0.050 0.000 1.417 275 I CB -0.131 37.884 38.000 0.026 0.000 1.078 275 I HN -0.084 nan 8.210 nan 0.000 0.421 276 K N 1.096 121.530 120.400 0.056 0.000 2.032 276 K HA -0.143 4.178 4.320 0.001 0.000 0.209 276 K C 2.118 178.818 176.600 0.166 0.000 1.048 276 K CA 1.374 57.673 56.287 0.021 0.000 0.927 276 K CB -0.296 32.087 32.500 -0.195 0.000 0.712 276 K HN 0.225 nan 8.250 nan 0.000 0.441 277 L N 1.252 122.662 121.223 0.311 0.000 2.081 277 L HA -0.250 4.090 4.340 0.001 0.000 0.212 277 L C 2.597 179.551 176.870 0.139 0.000 1.080 277 L CA 1.350 56.344 54.840 0.256 0.000 0.754 277 L CB -0.391 41.764 42.059 0.160 0.000 0.893 277 L HN 0.211 nan 8.230 nan 0.000 0.433 278 K N 0.245 120.710 120.400 0.107 0.000 2.057 278 K HA -0.237 4.084 4.320 0.001 0.000 0.207 278 K C 2.146 178.787 176.600 0.070 0.000 1.049 278 K CA 1.380 57.716 56.287 0.081 0.000 0.931 278 K CB -0.120 32.416 32.500 0.060 0.000 0.714 278 K HN 0.089 nan 8.250 nan 0.000 0.440 279 L N 1.575 122.831 121.223 0.054 0.000 2.083 279 L HA -0.110 4.230 4.340 0.001 0.000 0.209 279 L C 1.873 178.762 176.870 0.033 0.000 1.083 279 L CA 1.527 56.385 54.840 0.030 0.000 0.752 279 L CB -0.287 41.777 42.059 0.008 0.000 0.899 279 L HN 0.257 nan 8.230 nan 0.000 0.433 280 I N -0.858 119.746 120.570 0.057 0.000 2.286 280 I HA -0.316 3.854 4.170 0.001 0.000 0.248 280 I C 2.489 178.605 176.117 -0.001 0.000 1.115 280 I CA 1.203 62.524 61.300 0.035 0.000 1.392 280 I CB -0.357 37.697 38.000 0.089 0.000 1.065 280 I HN 0.442 nan 8.210 nan 0.000 0.418 281 Q N 0.615 120.451 119.800 0.061 0.000 2.096 281 Q HA -0.209 4.131 4.340 0.001 0.000 0.204 281 Q C 2.357 178.436 176.000 0.132 0.000 0.982 281 Q CA 1.563 57.452 55.803 0.142 0.000 0.850 281 Q CB -0.123 28.753 28.738 0.231 0.000 0.901 281 Q HN 0.566 nan 8.270 nan 0.000 0.422 282 I N 0.238 120.859 120.570 0.085 0.000 2.179 282 I HA -0.271 3.899 4.170 0.001 0.000 0.242 282 I C 2.014 178.131 176.117 0.001 0.000 1.088 282 I CA 0.795 62.134 61.300 0.064 0.000 1.357 282 I CB -0.239 37.786 38.000 0.041 0.000 1.051 282 I HN 0.192 nan 8.210 nan 0.000 0.409 283 L N 0.525 121.728 121.223 -0.035 0.000 2.141 283 L HA -0.187 4.153 4.340 0.001 0.000 0.209 283 L C 2.413 179.198 176.870 -0.142 0.000 1.094 283 L CA 1.717 56.511 54.840 -0.076 0.000 0.763 283 L CB -0.802 41.226 42.059 -0.051 0.000 0.908 283 L HN 0.184 nan 8.230 nan 0.000 0.437 284 E N -0.982 119.080 120.200 -0.229 0.000 2.033 284 E HA -0.091 4.259 4.350 0.001 0.000 0.189 284 E C 2.068 178.397 176.600 -0.450 0.000 0.979 284 E CA 1.390 57.533 56.400 -0.429 0.000 0.802 284 E CB -0.202 29.071 29.700 -0.711 0.000 0.763 284 E HN 0.424 nan 8.360 nan 0.000 0.449 285 F N -0.126 119.813 119.950 -0.020 0.000 2.387 285 F HA 0.089 4.616 4.527 0.000 0.000 0.294 285 F C 2.154 177.945 175.800 -0.015 0.000 1.093 285 F CA 0.770 58.762 58.000 -0.013 0.000 1.420 285 F CB 0.183 39.183 39.000 -0.000 0.000 1.086 285 F HN 0.097 nan 8.300 nan 0.000 0.531 286 D N -0.103 120.372 120.400 0.125 0.000 2.269 286 D HA -0.085 4.556 4.640 0.001 0.000 0.220 286 D C 2.006 178.261 176.300 -0.076 0.000 0.962 286 D CA 1.900 55.953 54.000 0.089 0.000 0.884 286 D CB 0.065 40.932 40.800 0.113 0.000 1.023 286 D HN 0.273 nan 8.370 nan 0.000 0.484 287 T N -2.570 111.810 114.554 -0.289 0.000 3.001 287 T HA 0.096 4.446 4.350 0.001 0.000 0.251 287 T C 0.909 175.219 174.700 -0.651 0.000 1.040 287 T CA 0.311 61.855 62.100 -0.926 0.000 0.985 287 T CB -0.280 68.215 68.868 -0.622 0.000 1.011 287 T HN 0.260 nan 8.240 nan 0.000 0.509 288 N N 0.560 119.080 118.700 -0.300 0.000 2.721 288 N HA -0.229 4.511 4.740 0.001 0.000 0.249 288 N C 0.513 175.921 175.510 -0.171 0.000 1.072 288 N CA 0.362 53.301 53.050 -0.184 0.000 0.710 288 N CB -0.918 37.495 38.487 -0.124 0.000 0.993 288 N HN 0.433 nan 8.380 nan 0.000 0.547 289 S N -0.152 115.455 115.700 -0.156 0.000 2.402 289 S HA -0.037 4.433 4.470 0.001 0.000 0.229 289 S C 1.872 176.461 174.600 -0.019 0.000 1.021 289 S CA 0.676 58.792 58.200 -0.140 0.000 0.974 289 S CB 0.126 63.346 63.200 0.034 0.000 0.800 289 S HN 0.371 nan 8.310 nan 0.000 0.484 290 L N 0.915 122.151 121.223 0.022 0.000 2.093 290 L HA -0.044 4.296 4.340 0.001 0.000 0.208 290 L C 2.746 179.714 176.870 0.163 0.000 1.085 290 L CA 1.129 56.062 54.840 0.156 0.000 0.755 290 L CB -0.700 41.413 42.059 0.089 0.000 0.904 290 L HN 0.312 nan 8.230 nan 0.000 0.435 291 A N -0.602 122.244 122.820 0.043 0.000 1.929 291 A HA -0.250 4.070 4.320 0.001 0.000 0.216 291 A C 2.198 179.768 177.584 -0.023 0.000 1.176 291 A CA 1.074 53.114 52.037 0.004 0.000 0.628 291 A CB -0.765 18.226 19.000 -0.015 0.000 0.816 291 A HN 0.457 nan 8.150 nan 0.000 0.444 292 Y N 1.410 121.613 120.300 -0.161 0.000 2.224 292 Y HA -0.183 4.367 4.550 0.000 0.000 0.289 292 Y C 2.483 178.344 175.900 -0.065 0.000 1.146 292 Y CA 2.267 60.254 58.100 -0.189 0.000 1.182 292 Y CB -0.522 37.607 38.460 -0.551 0.000 0.983 292 Y HN 0.302 nan 8.280 nan 0.000 0.524 293 T N 0.433 115.048 114.554 0.103 0.000 2.770 293 T HA -0.163 4.187 4.350 0.001 0.000 0.263 293 T C 1.847 176.366 174.700 -0.301 0.000 1.039 293 T CA 1.521 63.652 62.100 0.051 0.000 1.142 293 T CB -0.283 68.706 68.868 0.202 0.000 0.868 293 T HN 0.282 nan 8.240 nan 0.000 0.435 294 K N 1.405 121.525 120.400 -0.468 0.000 2.089 294 K HA -0.223 4.098 4.320 0.001 0.000 0.210 294 K C 2.316 178.708 176.600 -0.347 0.000 1.048 294 K CA 1.598 57.519 56.287 -0.609 0.000 0.926 294 K CB -0.212 32.062 32.500 -0.377 0.000 0.714 294 K HN 0.261 nan 8.250 nan 0.000 0.448 295 N N -0.131 118.414 118.700 -0.258 0.000 2.106 295 N HA -0.175 4.565 4.740 0.001 0.000 0.188 295 N C 1.904 177.268 175.510 -0.243 0.000 1.029 295 N CA 1.171 54.085 53.050 -0.228 0.000 0.848 295 N CB -0.195 38.163 38.487 -0.216 0.000 1.007 295 N HN 0.205 nan 8.380 nan 0.000 0.423 296 F N 1.857 121.550 119.950 -0.427 0.000 2.126 296 F HA -0.100 4.428 4.527 0.001 0.000 0.299 296 F C 2.288 177.892 175.800 -0.327 0.000 1.096 296 F CA 1.218 58.992 58.000 -0.378 0.000 1.255 296 F CB -0.197 38.579 39.000 -0.373 0.000 0.997 296 F HN 0.012 nan 8.300 nan 0.000 0.479 297 I N 0.251 120.707 120.570 -0.190 0.000 2.179 297 I HA -0.375 3.795 4.170 0.001 0.000 0.242 297 I C 2.086 178.057 176.117 -0.243 0.000 1.088 297 I CA 1.972 63.129 61.300 -0.239 0.000 1.357 297 I CB -0.781 37.045 38.000 -0.289 0.000 1.051 297 I HN 0.204 nan 8.210 nan 0.000 0.409 298 N N 0.206 118.766 118.700 -0.233 0.000 2.094 298 N HA -0.262 4.479 4.740 0.001 0.000 0.191 298 N C 1.853 177.249 175.510 -0.189 0.000 1.023 298 N CA 1.262 54.201 53.050 -0.185 0.000 0.857 298 N CB -0.121 38.269 38.487 -0.162 0.000 1.013 298 N HN 0.466 nan 8.380 nan 0.000 0.426 299 Q N 0.637 120.287 119.800 -0.249 0.000 2.084 299 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 299 Q C 2.236 178.085 176.000 -0.253 0.000 0.978 299 Q CA 0.934 56.584 55.803 -0.255 0.000 0.844 299 Q CB -0.138 28.395 28.738 -0.341 0.000 0.898 299 Q HN 0.455 nan 8.270 nan 0.000 0.426 300 L N -0.058 120.971 121.223 -0.324 0.000 2.017 300 L HA -0.190 4.150 4.340 0.001 0.000 0.208 300 L C 2.399 179.169 176.870 -0.167 0.000 1.073 300 L CA 0.855 55.536 54.840 -0.265 0.000 0.745 300 L CB -0.537 41.361 42.059 -0.269 0.000 0.894 300 L HN 0.087 nan 8.230 nan 0.000 0.432 301 V N 0.147 119.972 119.914 -0.149 0.000 2.343 301 V HA -0.250 3.871 4.120 0.001 0.000 0.247 301 V C 2.145 178.213 176.094 -0.044 0.000 1.051 301 V CA 1.730 63.978 62.300 -0.087 0.000 1.036 301 V CB -0.684 31.089 31.823 -0.083 0.000 0.654 301 V HN 0.503 nan 8.190 nan 0.000 0.451 302 N N -0.168 118.494 118.700 -0.062 0.000 2.364 302 N HA -0.111 4.629 4.740 0.001 0.000 0.183 302 N C 1.703 177.216 175.510 0.006 0.000 1.022 302 N CA 1.230 54.262 53.050 -0.029 0.000 0.883 302 N CB -0.366 38.092 38.487 -0.049 0.000 0.965 302 N HN 0.455 nan 8.380 nan 0.000 0.438 303 M N -0.068 119.532 119.600 -0.000 0.000 2.346 303 M HA -0.063 4.417 4.480 0.001 0.000 0.263 303 M C 1.522 177.929 176.300 0.179 0.000 1.064 303 M CA 1.206 56.555 55.300 0.082 0.000 1.083 303 M CB -0.067 32.566 32.600 0.055 0.000 1.399 303 M HN 0.100 nan 8.290 nan 0.000 0.435 304 I N -1.059 119.593 120.570 0.137 0.000 2.810 304 I HA -0.133 4.037 4.170 0.001 0.000 0.262 304 I C 2.026 178.229 176.117 0.144 0.000 1.131 304 I CA 0.564 61.990 61.300 0.210 0.000 1.453 304 I CB -0.206 37.934 38.000 0.233 0.000 1.161 304 I HN 0.111 nan 8.210 nan 0.000 0.444 305 K N 1.031 121.485 120.400 0.090 0.000 2.147 305 K HA -0.103 4.217 4.320 0.001 0.000 0.205 305 K C 0.899 177.530 176.600 0.051 0.000 1.049 305 K CA 1.150 57.475 56.287 0.064 0.000 0.936 305 K CB -0.121 32.401 32.500 0.038 0.000 0.722 305 K HN 0.213 nan 8.250 nan 0.000 0.446 306 N N 1.317 120.046 118.700 0.048 0.000 2.295 306 N HA -0.040 4.701 4.740 0.001 0.000 0.221 306 N C -0.670 174.856 175.510 0.027 0.000 1.129 306 N CA 0.335 53.403 53.050 0.030 0.000 0.836 306 N CB 0.413 38.910 38.487 0.016 0.000 1.040 306 N HN 0.100 nan 8.380 nan 0.000 0.494 307 D N 0.228 120.657 120.400 0.049 0.000 2.741 307 D HA 0.165 4.806 4.640 0.001 0.000 0.233 307 D C 0.795 177.093 176.300 -0.003 0.000 1.160 307 D CA -0.154 53.855 54.000 0.016 0.000 1.003 307 D CB -0.186 40.663 40.800 0.082 0.000 1.064 307 D HN -0.046 nan 8.370 nan 0.000 0.503 308 N N 1.053 119.744 118.700 -0.015 0.000 2.244 308 N HA -0.112 4.628 4.740 0.001 0.000 0.183 308 N C 0.724 176.219 175.510 -0.024 0.000 1.016 308 N CA 0.757 53.799 53.050 -0.013 0.000 0.866 308 N CB 0.168 38.648 38.487 -0.013 0.000 0.980 308 N HN 0.574 nan 8.380 nan 0.000 0.430 309 E N 0.987 121.158 120.200 -0.049 0.000 2.476 309 E HA 0.075 4.426 4.350 0.001 0.000 0.191 309 E C -0.461 176.099 176.600 -0.067 0.000 1.064 309 E CA -0.226 56.139 56.400 -0.058 0.000 0.866 309 E CB -0.102 29.552 29.700 -0.078 0.000 0.952 309 E HN 0.196 nan 8.360 nan 0.000 0.492 310 N N 1.536 120.205 118.700 -0.053 0.000 2.714 310 N HA -0.230 4.510 4.740 0.001 0.000 0.253 310 N C 0.613 176.059 175.510 -0.107 0.000 1.024 310 N CA 0.907 53.945 53.050 -0.020 0.000 0.726 310 N CB -0.855 37.660 38.487 0.048 0.000 0.908 310 N HN 0.358 nan 8.380 nan 0.000 0.542 311 K N -0.679 119.560 120.400 -0.268 0.000 2.228 311 K HA -0.033 4.287 4.320 0.001 0.000 0.202 311 K C 1.074 177.440 176.600 -0.390 0.000 1.051 311 K CA 0.881 56.883 56.287 -0.474 0.000 0.960 311 K CB 0.163 32.284 32.500 -0.633 0.000 0.743 311 K HN 0.481 nan 8.250 nan 0.000 0.458 312 Y N 0.201 120.520 120.300 0.032 0.000 2.594 312 Y HA 0.197 4.747 4.550 0.001 0.000 0.283 312 Y C 0.770 176.797 175.900 0.211 0.000 1.140 312 Y CA -0.997 57.218 58.100 0.193 0.000 1.261 312 Y CB 0.401 39.006 38.460 0.242 0.000 1.358 312 Y HN -0.189 nan 8.280 nan 0.000 0.513 313 L N 3.232 124.591 121.223 0.227 0.000 2.482 313 L HA 0.058 4.399 4.340 0.001 0.000 0.273 313 L C -1.928 174.962 176.870 0.034 0.000 1.228 313 L CA -1.833 52.988 54.840 -0.031 0.000 0.827 313 L CB -0.091 41.969 42.059 0.001 0.000 1.099 313 L HN -0.066 nan 8.230 nan 0.000 0.494 332 Y N 1.842 122.227 120.300 0.142 0.000 2.224 332 Y HA -0.080 4.470 4.550 0.001 0.000 0.289 332 Y C 2.399 178.458 175.900 0.266 0.000 1.146 332 Y CA 2.361 60.573 58.100 0.187 0.000 1.182 332 Y CB -0.274 38.264 38.460 0.129 0.000 0.983 332 Y HN 0.264 nan 8.280 nan 0.000 0.524 333 I N -0.128 120.512 120.570 0.116 0.000 2.315 333 I HA -0.289 3.881 4.170 0.001 0.000 0.248 333 I C 2.149 178.328 176.117 0.104 0.000 1.117 333 I CA 1.288 62.638 61.300 0.084 0.000 1.404 333 I CB -0.408 37.704 38.000 0.187 0.000 1.071 333 I HN 0.198 nan 8.210 nan 0.000 0.419 334 I N 0.956 121.598 120.570 0.121 0.000 2.916 334 I HA -0.232 3.938 4.170 0.001 0.000 0.267 334 I C 1.222 177.350 176.117 0.018 0.000 1.263 334 I CA 1.179 62.527 61.300 0.080 0.000 1.471 334 I CB -0.420 37.637 38.000 0.095 0.000 1.089 334 I HN 0.248 nan 8.210 nan 0.000 0.468 335 D N -1.203 119.192 120.400 -0.008 0.000 2.355 335 D HA 0.002 4.642 4.640 0.001 0.000 0.206 335 D C 1.325 177.461 176.300 -0.274 0.000 1.010 335 D CA 0.860 54.792 54.000 -0.113 0.000 0.875 335 D CB 0.110 40.859 40.800 -0.084 0.000 0.966 335 D HN 0.298 nan 8.370 nan 0.000 0.512 336 H N 0.116 119.104 119.070 -0.137 0.000 2.472 336 H HA 0.177 4.733 4.556 0.001 0.000 0.287 336 H C 0.348 175.648 175.328 -0.047 0.000 1.112 336 H CA -0.566 55.401 56.048 -0.134 0.000 1.021 336 H CB 0.532 30.203 29.762 -0.151 0.000 1.635 336 H HN 0.069 nan 8.280 nan 0.000 0.559 337 L N 0.000 121.272 121.223 0.081 0.000 2.949 337 L HA 0.000 4.340 4.340 0.001 0.000 0.249 337 L CA 0.000 54.959 54.840 0.198 0.000 0.813 337 L CB 0.000 42.165 42.059 0.177 0.000 0.961 337 L HN 0.000 nan 8.230 nan 0.000 0.502