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 1urd_1_B DATA FIRST_RESID 31 DATA SEQUENCE TITVWSWQTG PELQDVKQIA AQWAKAHGDK VIVVDQSSNP KGFQFYATAA DATA SEQUENCE RTGKGPDVVF GMPHDNNGVF AEEGLMAPVP SGVLNTGLYA PNTIDAIKVN DATA SEQUENCE GTMYSVPVSV QVAAIYYNKK LVPQPPQTWA EFVKDANAHG FMYDQANLYF DATA SEQUENCE DYAIIGGYGG YVFKDNNGTL DPNNIGLDTP GAVQAYTLMR DMVSKYHWMT DATA SEQUENCE PSTNGSIAKA EFLAGKIGMY VSGPWDTADI EKAKIDFGVT PWPTLPNGKH DATA SEQUENCE ATPFLGVITA FVNKESKTQA ADWSLVQALT SAQAQQMYFR DSQQIPALLS DATA SEQUENCE VQRSSAVQSS PTFKAFVEQL RYAVPMPNIP QMQAVWQAMS ILQNIIAGKV DATA SEQUENCE SPEQGAKDFV QNIQKGIMA 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 31 T HA 0.000 nan 4.350 nan 0.000 0.228 31 T C 0.000 174.719 174.700 0.032 0.000 1.109 31 T CA 0.000 62.126 62.100 0.043 0.000 1.349 31 T CB 0.000 68.894 68.868 0.043 0.000 0.612 32 I N 2.180 122.775 120.570 0.042 0.000 2.315 32 I HA 0.380 4.711 4.170 0.268 0.000 0.291 32 I C 0.334 176.439 176.117 -0.020 0.000 1.006 32 I CA -0.509 60.791 61.300 -0.001 0.000 1.265 32 I CB 1.509 39.510 38.000 0.001 0.000 1.387 32 I HN 0.688 nan 8.210 nan 0.000 0.475 33 T N 6.126 120.651 114.554 -0.050 0.000 2.799 33 T HA 0.425 4.936 4.350 0.268 0.000 0.286 33 T C -0.113 174.543 174.700 -0.075 0.000 0.973 33 T CA -0.390 61.693 62.100 -0.028 0.000 1.035 33 T CB 1.603 70.460 68.868 -0.019 0.000 0.932 33 T HN 0.180 nan 8.240 nan 0.000 0.469 34 V N 3.867 123.788 119.914 0.012 0.000 2.495 34 V HA 0.428 4.708 4.120 0.268 0.000 0.298 34 V C -1.017 175.225 176.094 0.246 0.000 1.031 34 V CA -0.977 61.335 62.300 0.020 0.000 0.871 34 V CB 1.553 33.358 31.823 -0.030 0.000 0.988 34 V HN 0.795 nan 8.190 nan 0.000 0.432 35 W N 2.805 124.076 121.300 -0.049 0.000 2.376 35 W HA 0.640 5.461 4.660 0.268 0.000 0.312 35 W C 0.400 176.919 176.519 0.000 0.000 1.060 35 W CA -0.841 56.464 57.345 -0.068 0.000 1.221 35 W CB 1.748 31.194 29.460 -0.023 0.000 1.281 35 W HN 0.501 nan 8.180 nan 0.000 0.456 36 S N 3.297 119.063 115.700 0.111 0.000 2.454 36 S HA 0.407 5.038 4.470 0.268 0.000 0.306 36 S C 0.062 174.690 174.600 0.047 0.000 1.100 36 S CA -0.461 57.864 58.200 0.209 0.000 1.087 36 S CB 0.718 64.024 63.200 0.176 0.000 1.019 36 S HN 0.599 nan 8.310 nan 0.000 0.480 37 W N 2.876 124.275 121.300 0.165 0.000 3.239 37 W HA 0.249 5.066 4.660 0.262 0.000 0.348 37 W C 0.115 176.707 176.519 0.121 0.000 1.183 37 W CA -0.285 57.145 57.345 0.140 0.000 1.819 37 W CB 0.522 30.141 29.460 0.266 0.000 1.091 37 W HN 0.542 nan 8.180 nan 0.000 0.629 38 Q N 0.084 120.052 119.800 0.279 0.000 2.282 38 Q HA 0.341 4.841 4.340 0.268 0.000 0.260 38 Q C 0.119 176.194 176.000 0.125 0.000 0.964 38 Q CA 0.180 56.111 55.803 0.213 0.000 0.880 38 Q CB 2.955 31.841 28.738 0.247 0.000 1.286 38 Q HN -0.218 nan 8.270 nan 0.000 0.445 39 T N -0.447 114.163 114.554 0.093 0.000 2.678 39 T HA 0.751 5.262 4.350 0.268 0.000 0.260 39 T C 0.273 175.005 174.700 0.053 0.000 0.932 39 T CA 0.552 62.678 62.100 0.043 0.000 1.043 39 T CB 0.900 69.774 68.868 0.010 0.000 1.413 39 T HN 0.835 nan 8.240 nan 0.000 0.568 40 G N 1.166 109.986 108.800 0.033 0.000 2.564 40 G HA2 -0.186 3.935 3.960 0.268 0.000 0.273 40 G HA3 -0.186 3.935 3.960 0.268 0.000 0.273 40 G C -1.818 173.107 174.900 0.042 0.000 1.242 40 G CA 0.180 45.302 45.100 0.038 0.000 0.951 40 G HN 0.657 nan 8.290 nan 0.000 0.564 41 P HA -0.007 nan 4.420 nan 0.000 0.216 41 P C 1.588 178.939 177.300 0.086 0.000 1.150 41 P CA 1.894 65.031 63.100 0.062 0.000 0.843 41 P CB -0.043 31.696 31.700 0.064 0.000 0.787 42 E N -0.727 119.526 120.200 0.088 0.000 2.110 42 E HA -0.190 4.321 4.350 0.268 0.000 0.193 42 E C 1.821 178.431 176.600 0.017 0.000 0.988 42 E CA 0.680 57.124 56.400 0.075 0.000 0.804 42 E CB -0.485 29.224 29.700 0.016 0.000 0.745 42 E HN 0.027 nan 8.360 nan 0.000 0.458 43 L N 1.283 122.516 121.223 0.017 0.000 2.046 43 L HA -0.207 4.294 4.340 0.268 0.000 0.208 43 L C 2.094 178.956 176.870 -0.014 0.000 1.077 43 L CA 1.760 56.590 54.840 -0.016 0.000 0.747 43 L CB -0.406 41.650 42.059 -0.005 0.000 0.896 43 L HN 0.140 nan 8.230 nan 0.000 0.432 44 Q N -0.636 119.175 119.800 0.018 0.000 2.084 44 Q HA -0.211 4.290 4.340 0.268 0.000 0.202 44 Q C 1.799 177.823 176.000 0.041 0.000 0.978 44 Q CA 1.737 57.554 55.803 0.024 0.000 0.844 44 Q CB -0.250 28.508 28.738 0.033 0.000 0.898 44 Q HN 0.579 nan 8.270 nan 0.000 0.426 45 D N 0.082 120.534 120.400 0.088 0.000 2.117 45 D HA -0.113 4.688 4.640 0.268 0.000 0.198 45 D C 2.028 178.395 176.300 0.112 0.000 0.982 45 D CA 0.831 54.916 54.000 0.141 0.000 0.828 45 D CB -0.159 40.819 40.800 0.298 0.000 0.967 45 D HN 0.044 nan 8.370 nan 0.000 0.464 46 V N 1.241 121.175 119.914 0.034 0.000 2.343 46 V HA -0.254 4.027 4.120 0.268 0.000 0.247 46 V C 2.339 178.375 176.094 -0.097 0.000 1.051 46 V CA 1.641 63.852 62.300 -0.148 0.000 1.036 46 V CB -0.340 31.217 31.823 -0.444 0.000 0.654 46 V HN 0.179 nan 8.190 nan 0.000 0.451 47 K N -0.393 119.974 120.400 -0.055 0.000 2.097 47 K HA -0.250 4.231 4.320 0.268 0.000 0.206 47 K C 2.281 178.886 176.600 0.008 0.000 1.049 47 K CA 1.726 57.998 56.287 -0.025 0.000 0.933 47 K CB -0.196 32.296 32.500 -0.013 0.000 0.717 47 K HN 0.523 nan 8.250 nan 0.000 0.442 48 Q N 1.099 120.911 119.800 0.020 0.000 2.046 48 Q HA -0.145 4.356 4.340 0.268 0.000 0.200 48 Q C 2.044 178.074 176.000 0.050 0.000 0.975 48 Q CA 1.362 57.187 55.803 0.036 0.000 0.836 48 Q CB -0.003 28.759 28.738 0.038 0.000 0.896 48 Q HN 0.293 nan 8.270 nan 0.000 0.428 49 I N 0.698 121.293 120.570 0.043 0.000 2.226 49 I HA -0.246 4.085 4.170 0.268 0.000 0.245 49 I C 2.452 178.627 176.117 0.096 0.000 1.100 49 I CA 0.930 62.266 61.300 0.060 0.000 1.374 49 I CB -0.413 37.605 38.000 0.031 0.000 1.057 49 I HN 0.286 nan 8.210 nan 0.000 0.413 50 A N 0.773 123.621 122.820 0.046 0.000 1.902 50 A HA -0.142 4.339 4.320 0.268 0.000 0.217 50 A C 2.547 180.239 177.584 0.180 0.000 1.181 50 A CA 1.789 53.867 52.037 0.070 0.000 0.623 50 A CB -0.781 18.207 19.000 -0.020 0.000 0.818 50 A HN 0.424 nan 8.150 nan 0.000 0.443 51 A N -1.000 121.892 122.820 0.120 0.000 1.933 51 A HA -0.178 4.303 4.320 0.268 0.000 0.218 51 A C 2.149 179.814 177.584 0.136 0.000 1.175 51 A CA 2.080 54.187 52.037 0.117 0.000 0.628 51 A CB -0.474 18.569 19.000 0.071 0.000 0.814 51 A HN 0.535 nan 8.150 nan 0.000 0.444 52 Q N -1.346 118.538 119.800 0.140 0.000 2.079 52 Q HA -0.184 4.316 4.340 0.268 0.000 0.200 52 Q C 1.752 177.862 176.000 0.184 0.000 0.974 52 Q CA 2.037 57.918 55.803 0.130 0.000 0.840 52 Q CB -0.517 28.290 28.738 0.115 0.000 0.898 52 Q HN 0.761 nan 8.270 nan 0.000 0.430 53 W N 0.240 121.578 121.300 0.064 0.000 2.355 53 W HA -0.127 4.600 4.660 0.111 0.000 0.309 53 W C 2.037 178.647 176.519 0.153 0.000 1.206 53 W CA 2.357 59.770 57.345 0.112 0.000 1.284 53 W CB -0.541 28.939 29.460 0.033 0.000 1.145 53 W HN 0.194 nan 8.180 nan 0.000 0.502 54 A N 0.429 123.465 122.820 0.360 0.000 1.933 54 A HA -0.247 4.234 4.320 0.268 0.000 0.218 54 A C 2.025 179.611 177.584 0.003 0.000 1.175 54 A CA 2.019 54.160 52.037 0.173 0.000 0.628 54 A CB -0.962 18.187 19.000 0.249 0.000 0.814 54 A HN 0.424 nan 8.150 nan 0.000 0.444 55 K N -0.398 120.017 120.400 0.024 0.000 2.097 55 K HA -0.061 4.420 4.320 0.268 0.000 0.206 55 K C 2.018 178.572 176.600 -0.077 0.000 1.049 55 K CA 1.195 57.474 56.287 -0.013 0.000 0.933 55 K CB -0.268 32.238 32.500 0.009 0.000 0.717 55 K HN 0.384 nan 8.250 nan 0.000 0.442 56 A N 0.016 122.761 122.820 -0.124 0.000 1.970 56 A HA -0.074 4.407 4.320 0.268 0.000 0.216 56 A C 1.591 178.943 177.584 -0.387 0.000 1.170 56 A CA 0.876 52.777 52.037 -0.226 0.000 0.645 56 A CB -0.429 18.431 19.000 -0.234 0.000 0.816 56 A HN 0.372 nan 8.150 nan 0.000 0.447 57 H N -1.505 117.286 119.070 -0.465 0.000 2.562 57 H HA 0.168 4.890 4.556 0.276 0.000 0.267 57 H C 1.737 176.895 175.328 -0.283 0.000 0.959 57 H CA 0.748 56.497 56.048 -0.498 0.000 1.204 57 H CB 0.370 29.512 29.762 -1.033 0.000 1.430 57 H HN 0.614 nan 8.280 nan 0.000 0.545 58 G N 1.583 110.318 108.800 -0.108 0.000 2.159 58 G HA2 -0.220 3.901 3.960 0.268 0.000 0.256 58 G HA3 -0.220 3.901 3.960 0.268 0.000 0.256 58 G C -0.205 174.692 174.900 -0.005 0.000 0.977 58 G CA 0.363 45.434 45.100 -0.048 0.000 0.652 58 G HN 0.338 nan 8.290 nan 0.000 0.531 59 D N 0.300 120.705 120.400 0.009 0.000 2.277 59 D HA 0.451 5.252 4.640 0.268 0.000 0.250 59 D C 0.402 176.773 176.300 0.118 0.000 1.032 59 D CA -0.149 53.904 54.000 0.087 0.000 0.947 59 D CB 0.948 41.856 40.800 0.179 0.000 1.159 59 D HN 0.223 nan 8.370 nan 0.000 0.460 60 K N 0.652 121.117 120.400 0.108 0.000 2.211 60 K HA 0.463 4.944 4.320 0.268 0.000 0.275 60 K C -0.798 175.869 176.600 0.113 0.000 1.024 60 K CA -0.671 55.673 56.287 0.096 0.000 0.887 60 K CB 1.771 34.309 32.500 0.063 0.000 1.084 60 K HN 0.101 nan 8.250 nan 0.000 0.463 61 V N 5.232 125.215 119.914 0.114 0.000 2.540 61 V HA 0.439 4.720 4.120 0.268 0.000 0.302 61 V C -0.273 175.854 176.094 0.054 0.000 1.035 61 V CA -0.828 61.525 62.300 0.088 0.000 0.873 61 V CB 1.523 33.411 31.823 0.108 0.000 0.992 61 V HN 0.644 nan 8.190 nan 0.000 0.428 62 I N 4.702 125.296 120.570 0.041 0.000 2.406 62 I HA 0.513 4.844 4.170 0.268 0.000 0.290 62 I C -0.703 175.440 176.117 0.043 0.000 0.999 62 I CA -0.861 60.464 61.300 0.042 0.000 1.124 62 I CB 2.112 40.145 38.000 0.054 0.000 1.289 62 I HN 0.260 nan 8.210 nan 0.000 0.441 63 V N 7.093 127.023 119.914 0.026 0.000 2.384 63 V HA 0.390 4.671 4.120 0.268 0.000 0.287 63 V C -0.063 176.035 176.094 0.008 0.000 1.020 63 V CA -0.660 61.652 62.300 0.020 0.000 0.850 63 V CB 1.903 33.713 31.823 -0.023 0.000 0.987 63 V HN 0.397 nan 8.190 nan 0.000 0.436 64 V N 3.345 123.272 119.914 0.023 0.000 2.459 64 V HA 0.379 4.660 4.120 0.268 0.000 0.295 64 V C -0.216 175.744 176.094 -0.223 0.000 1.029 64 V CA -0.635 61.599 62.300 -0.110 0.000 0.874 64 V CB 1.948 33.655 31.823 -0.193 0.000 0.985 64 V HN 0.870 nan 8.190 nan 0.000 0.438 65 D N 3.876 124.129 120.400 -0.244 0.000 2.336 65 D HA 0.178 4.979 4.640 0.268 0.000 0.249 65 D C 0.580 176.602 176.300 -0.464 0.000 1.213 65 D CA 0.019 53.850 54.000 -0.281 0.000 0.870 65 D CB 1.293 41.979 40.800 -0.189 0.000 1.076 65 D HN 0.472 nan 8.370 nan 0.000 0.483 66 Q N 1.781 121.162 119.800 -0.698 0.000 2.247 66 Q HA 0.002 4.503 4.340 0.268 0.000 0.211 66 Q C 1.690 177.158 176.000 -0.888 0.000 0.861 66 Q CA 0.024 55.234 55.803 -0.987 0.000 0.949 66 Q CB 0.448 28.182 28.738 -1.673 0.000 1.115 66 Q HN 0.598 nan 8.270 nan 0.000 0.507 67 S N -0.381 114.981 115.700 -0.563 0.000 2.420 67 S HA -0.087 4.544 4.470 0.268 0.000 0.237 67 S C 1.645 176.100 174.600 -0.240 0.000 1.023 67 S CA 1.380 59.410 58.200 -0.284 0.000 0.991 67 S CB -0.033 63.097 63.200 -0.117 0.000 0.792 67 S HN 0.093 nan 8.310 nan 0.000 0.488 68 S N 1.587 117.126 115.700 -0.270 0.000 2.568 68 S HA 0.281 4.911 4.470 0.268 0.000 0.232 68 S C 0.232 174.678 174.600 -0.256 0.000 0.975 68 S CA -0.644 57.423 58.200 -0.221 0.000 0.949 68 S CB -0.316 62.777 63.200 -0.178 0.000 0.829 68 S HN 0.602 nan 8.310 nan 0.000 0.479 69 N N 3.669 122.170 118.700 -0.332 0.000 2.447 69 N HA 0.036 4.937 4.740 0.268 0.000 0.263 69 N C -1.577 173.768 175.510 -0.276 0.000 1.226 69 N CA -1.011 51.807 53.050 -0.387 0.000 0.906 69 N CB 1.209 39.372 38.487 -0.541 0.000 1.060 69 N HN 0.077 nan 8.380 nan 0.000 0.468 70 P HA -0.084 nan 4.420 nan 0.000 0.225 70 P C 0.236 177.462 177.300 -0.123 0.000 1.148 70 P CA 1.054 64.051 63.100 -0.171 0.000 0.779 70 P CB 0.444 32.051 31.700 -0.154 0.000 0.780 71 K N -0.378 119.932 120.400 -0.150 0.000 2.459 71 K HA 0.268 4.749 4.320 0.268 0.000 0.193 71 K C 1.379 178.049 176.600 0.117 0.000 1.030 71 K CA 0.629 56.927 56.287 0.019 0.000 1.026 71 K CB -0.664 31.908 32.500 0.119 0.000 0.809 71 K HN 0.240 nan 8.250 nan 0.000 0.504 72 G N 0.463 109.289 108.800 0.043 0.000 2.698 72 G HA2 -0.325 3.796 3.960 0.268 0.000 0.233 72 G HA3 -0.325 3.796 3.960 0.268 0.000 0.233 72 G C 0.646 175.675 174.900 0.214 0.000 1.352 72 G CA -0.039 45.057 45.100 -0.006 0.000 0.879 72 G HN 0.145 nan 8.290 nan 0.000 0.567 73 F N -0.153 119.858 119.950 0.102 0.000 2.161 73 F HA -0.102 4.585 4.527 0.267 0.000 0.300 73 F C 2.969 178.788 175.800 0.031 0.000 1.089 73 F CA 1.878 59.708 58.000 -0.283 0.000 1.282 73 F CB -0.068 38.702 39.000 -0.384 0.000 1.010 73 F HN 0.291 nan 8.300 nan 0.000 0.485 74 Q N -0.384 119.641 119.800 0.375 0.000 2.515 74 Q HA -0.129 4.372 4.340 0.268 0.000 0.212 74 Q C 1.830 178.106 176.000 0.460 0.000 0.970 74 Q CA 0.454 56.528 55.803 0.451 0.000 0.941 74 Q CB -0.677 28.246 28.738 0.309 0.000 0.998 74 Q HN 0.464 nan 8.270 nan 0.000 0.518 75 F N 0.374 120.544 119.950 0.368 0.000 2.269 75 F HA -0.261 4.427 4.527 0.267 0.000 0.301 75 F C 1.940 177.998 175.800 0.429 0.000 1.082 75 F CA 0.851 59.074 58.000 0.372 0.000 1.360 75 F CB -0.329 38.918 39.000 0.411 0.000 1.041 75 F HN 0.122 nan 8.300 nan 0.000 0.512 76 Y N 0.807 121.259 120.300 0.252 0.000 2.165 76 Y HA -0.190 4.523 4.550 0.272 0.000 0.286 76 Y C 2.346 178.079 175.900 -0.279 0.000 1.155 76 Y CA 1.756 59.830 58.100 -0.042 0.000 1.164 76 Y CB -0.982 37.259 38.460 -0.364 0.000 0.978 76 Y HN 0.061 nan 8.280 nan 0.000 0.513 77 A N -0.596 122.059 122.820 -0.275 0.000 1.877 77 A HA -0.183 4.298 4.320 0.268 0.000 0.216 77 A C 2.247 179.703 177.584 -0.215 0.000 1.186 77 A CA 2.296 54.207 52.037 -0.209 0.000 0.620 77 A CB -1.404 17.726 19.000 0.217 0.000 0.822 77 A HN 0.514 nan 8.150 nan 0.000 0.443 78 T N 0.432 114.919 114.554 -0.112 0.000 2.665 78 T HA -0.133 4.378 4.350 0.268 0.000 0.268 78 T C 2.181 176.749 174.700 -0.220 0.000 1.035 78 T CA 2.004 64.051 62.100 -0.089 0.000 1.151 78 T CB -0.482 68.431 68.868 0.074 0.000 0.862 78 T HN 0.618 nan 8.240 nan 0.000 0.438 79 A N 1.234 123.788 122.820 -0.443 0.000 1.872 79 A HA 0.330 4.811 4.320 0.268 0.000 0.214 79 A C 2.663 180.020 177.584 -0.379 0.000 1.187 79 A CA 1.581 53.386 52.037 -0.386 0.000 0.614 79 A CB -1.125 17.624 19.000 -0.419 0.000 0.826 79 A HN 0.495 nan 8.150 nan 0.000 0.442 80 A N -0.067 122.401 122.820 -0.587 0.000 1.978 80 A HA -0.178 4.303 4.320 0.268 0.000 0.220 80 A C 2.181 179.580 177.584 -0.307 0.000 1.170 80 A CA 1.588 53.295 52.037 -0.551 0.000 0.636 80 A CB -0.474 17.974 19.000 -0.921 0.000 0.810 80 A HN 0.548 nan 8.150 nan 0.000 0.448 81 R N -0.601 119.750 120.500 -0.248 0.000 2.120 81 R HA -0.091 4.409 4.340 0.268 0.000 0.234 81 R C 1.847 178.087 176.300 -0.102 0.000 1.123 81 R CA 1.701 57.719 56.100 -0.136 0.000 0.975 81 R CB -0.416 29.830 30.300 -0.091 0.000 0.866 81 R HN 0.717 nan 8.270 nan 0.000 0.446 82 T N -3.654 110.834 114.554 -0.110 0.000 3.122 82 T HA 0.237 4.748 4.350 0.268 0.000 0.250 82 T C 1.137 175.790 174.700 -0.078 0.000 1.067 82 T CA 0.255 62.311 62.100 -0.072 0.000 0.966 82 T CB 0.954 69.794 68.868 -0.048 0.000 1.002 82 T HN 0.337 nan 8.240 nan 0.000 0.542 83 G N 2.067 110.798 108.800 -0.114 0.000 2.176 83 G HA2 -0.260 3.861 3.960 0.268 0.000 0.252 83 G HA3 -0.260 3.861 3.960 0.268 0.000 0.252 83 G C 0.311 175.144 174.900 -0.112 0.000 1.024 83 G CA 0.303 45.339 45.100 -0.107 0.000 0.755 83 G HN 0.599 nan 8.290 nan 0.000 0.507 84 K N 0.099 120.415 120.400 -0.140 0.000 2.618 84 K HA 0.388 4.869 4.320 0.268 0.000 0.207 84 K C 1.376 177.846 176.600 -0.216 0.000 1.058 84 K CA 0.075 56.295 56.287 -0.112 0.000 1.086 84 K CB 1.045 33.526 32.500 -0.031 0.000 0.827 84 K HN 0.370 nan 8.250 nan 0.000 0.481 85 G N 2.558 111.144 108.800 -0.356 0.000 2.580 85 G HA2 0.280 4.401 3.960 0.268 0.000 0.278 85 G HA3 0.280 4.401 3.960 0.268 0.000 0.278 85 G C -2.369 172.141 174.900 -0.649 0.000 1.212 85 G CA -0.990 43.734 45.100 -0.626 0.000 0.939 85 G HN -0.086 nan 8.290 nan 0.000 0.513 86 P HA 0.237 nan 4.420 nan 0.000 0.279 86 P C -0.260 176.804 177.300 -0.393 0.000 1.276 86 P CA -0.415 62.208 63.100 -0.794 0.000 0.801 86 P CB 1.804 32.732 31.700 -1.286 0.000 1.127 87 D N -1.075 119.148 120.400 -0.295 0.000 2.183 87 D HA 0.043 4.844 4.640 0.268 0.000 0.205 87 D C 0.350 176.486 176.300 -0.274 0.000 0.962 87 D CA 1.324 55.190 54.000 -0.223 0.000 0.849 87 D CB 0.335 41.028 40.800 -0.177 0.000 0.978 87 D HN 0.069 nan 8.370 nan 0.000 0.488 88 V N 1.106 120.836 119.914 -0.307 0.000 2.789 88 V HA 0.315 4.596 4.120 0.268 0.000 0.311 88 V C -0.247 175.630 176.094 -0.362 0.000 1.073 88 V CA -0.783 61.299 62.300 -0.363 0.000 0.921 88 V CB 2.990 34.624 31.823 -0.314 0.000 1.009 88 V HN -0.248 nan 8.190 nan 0.000 0.426 89 V N 4.259 123.817 119.914 -0.594 0.000 2.495 89 V HA 0.544 4.825 4.120 0.268 0.000 0.298 89 V C -0.939 174.978 176.094 -0.296 0.000 1.031 89 V CA -0.527 61.448 62.300 -0.542 0.000 0.871 89 V CB 1.636 32.627 31.823 -1.386 0.000 0.988 89 V HN 0.712 nan 8.190 nan 0.000 0.432 90 F N 3.180 123.071 119.950 -0.098 0.000 2.507 90 F HA 0.740 5.421 4.527 0.257 0.000 0.325 90 F C 0.712 176.577 175.800 0.108 0.000 1.116 90 F CA 0.474 58.459 58.000 -0.025 0.000 0.930 90 F CB 2.030 41.017 39.000 -0.023 0.000 1.146 90 F HN 0.761 nan 8.300 nan 0.000 0.447 91 G N 4.836 113.196 108.800 -0.733 0.000 2.142 91 G HA2 -0.266 3.855 3.960 0.268 0.000 0.225 91 G HA3 -0.266 3.855 3.960 0.268 0.000 0.225 91 G C -0.487 174.388 174.900 -0.041 0.000 1.015 91 G CA 0.042 44.917 45.100 -0.376 0.000 0.716 91 G HN 0.771 nan 8.290 nan 0.000 0.508 92 M N 1.098 120.646 119.600 -0.087 0.000 2.108 92 M HA 0.611 5.252 4.480 0.268 0.000 0.354 92 M C -2.353 173.815 176.300 -0.221 0.000 1.229 92 M CA -2.784 52.439 55.300 -0.128 0.000 1.081 92 M CB 0.953 33.579 32.600 0.043 0.000 1.606 92 M HN -0.070 nan 8.290 nan 0.000 0.467 93 P HA 0.076 nan 4.420 nan 0.000 0.267 93 P C -0.317 176.775 177.300 -0.346 0.000 1.205 93 P CA 0.298 63.123 63.100 -0.459 0.000 0.765 93 P CB 0.292 31.483 31.700 -0.848 0.000 0.828 94 H N 2.860 121.813 119.070 -0.194 0.000 2.457 94 H HA -0.204 4.512 4.556 0.267 0.000 0.297 94 H C 1.235 176.454 175.328 -0.182 0.000 1.092 94 H CA 1.881 57.841 56.048 -0.147 0.000 1.309 94 H CB -0.647 29.067 29.762 -0.080 0.000 1.382 94 H HN 0.387 nan 8.280 nan 0.000 0.535 95 D N 0.660 120.601 120.400 -0.764 0.000 2.178 95 D HA -0.213 4.588 4.640 0.268 0.000 0.201 95 D C 1.245 177.337 176.300 -0.346 0.000 0.980 95 D CA 0.985 54.697 54.000 -0.480 0.000 0.842 95 D CB -0.446 40.148 40.800 -0.344 0.000 0.948 95 D HN 0.539 nan 8.370 nan 0.000 0.472 96 N N 0.891 119.330 118.700 -0.435 0.000 2.309 96 N HA -0.083 4.818 4.740 0.268 0.000 0.182 96 N C 1.225 176.123 175.510 -1.020 0.000 1.018 96 N CA 0.523 53.203 53.050 -0.617 0.000 0.876 96 N CB -0.216 37.931 38.487 -0.565 0.000 0.972 96 N HN 0.249 nan 8.380 nan 0.000 0.434 97 N N 0.953 119.254 118.700 -0.665 0.000 2.381 97 N HA -0.071 4.829 4.740 0.268 0.000 0.182 97 N C 1.812 177.031 175.510 -0.485 0.000 1.025 97 N CA 0.598 53.294 53.050 -0.589 0.000 0.888 97 N CB -0.608 37.696 38.487 -0.305 0.000 0.965 97 N HN 0.283 nan 8.380 nan 0.000 0.438 98 G N 0.598 109.163 108.800 -0.392 0.000 2.422 98 G HA2 -0.175 3.946 3.960 0.268 0.000 0.218 98 G HA3 -0.175 3.946 3.960 0.268 0.000 0.218 98 G C 1.648 176.377 174.900 -0.286 0.000 1.146 98 G CA 0.643 45.571 45.100 -0.287 0.000 0.769 98 G HN 0.208 nan 8.290 nan 0.000 0.547 99 V N 0.538 120.237 119.914 -0.358 0.000 2.323 99 V HA -0.077 4.204 4.120 0.268 0.000 0.244 99 V C 2.512 178.569 176.094 -0.062 0.000 1.041 99 V CA 1.532 63.702 62.300 -0.217 0.000 1.025 99 V CB -0.734 30.960 31.823 -0.215 0.000 0.656 99 V HN 0.460 nan 8.190 nan 0.000 0.451 100 F N 0.758 120.634 119.950 -0.124 0.000 2.095 100 F HA -0.202 4.485 4.527 0.266 0.000 0.298 100 F C 2.586 178.252 175.800 -0.222 0.000 1.104 100 F CA 0.951 58.884 58.000 -0.111 0.000 1.232 100 F CB -0.609 38.311 39.000 -0.134 0.000 0.987 100 F HN 0.167 nan 8.300 nan 0.000 0.475 101 A N 0.066 122.751 122.820 -0.225 0.000 1.898 101 A HA -0.227 4.254 4.320 0.268 0.000 0.216 101 A C 2.083 179.488 177.584 -0.298 0.000 1.181 101 A CA 1.690 53.412 52.037 -0.525 0.000 0.620 101 A CB -0.854 17.522 19.000 -1.041 0.000 0.819 101 A HN 0.466 nan 8.150 nan 0.000 0.442 102 E N 0.102 120.184 120.200 -0.196 0.000 2.118 102 E HA -0.217 4.294 4.350 0.268 0.000 0.195 102 E C 1.405 177.968 176.600 -0.061 0.000 0.992 102 E CA 1.378 57.711 56.400 -0.112 0.000 0.804 102 E CB -0.126 29.516 29.700 -0.096 0.000 0.741 102 E HN 0.742 nan 8.360 nan 0.000 0.458 103 E N -0.919 119.259 120.200 -0.037 0.000 2.489 103 E HA 0.079 4.590 4.350 0.268 0.000 0.193 103 E C 0.625 177.220 176.600 -0.009 0.000 1.057 103 E CA 0.271 56.665 56.400 -0.010 0.000 0.866 103 E CB 0.441 30.151 29.700 0.016 0.000 0.916 103 E HN 0.457 nan 8.360 nan 0.000 0.500 104 G N 1.600 110.387 108.800 -0.022 0.000 2.221 104 G HA2 -0.282 3.839 3.960 0.268 0.000 0.265 104 G HA3 -0.282 3.839 3.960 0.268 0.000 0.265 104 G C 0.624 175.542 174.900 0.028 0.000 1.041 104 G CA 0.253 45.357 45.100 0.007 0.000 0.807 104 G HN 0.310 nan 8.290 nan 0.000 0.502 105 L N -1.413 119.829 121.223 0.033 0.000 2.592 105 L HA 0.412 4.913 4.340 0.268 0.000 0.227 105 L C 1.476 178.440 176.870 0.156 0.000 1.127 105 L CA 0.281 55.166 54.840 0.074 0.000 0.884 105 L CB -0.034 42.060 42.059 0.058 0.000 1.065 105 L HN 0.320 nan 8.230 nan 0.000 0.457 106 M N 0.130 119.788 119.600 0.097 0.000 2.456 106 M HA 0.536 5.177 4.480 0.268 0.000 0.324 106 M C -0.193 176.282 176.300 0.291 0.000 1.124 106 M CA -0.419 54.964 55.300 0.138 0.000 0.959 106 M CB 2.266 34.833 32.600 -0.055 0.000 1.692 106 M HN -0.071 nan 8.290 nan 0.000 0.444 107 A N 3.640 126.662 122.820 0.336 0.000 2.362 107 A HA 0.650 5.131 4.320 0.268 0.000 0.276 107 A C -2.524 175.323 177.584 0.438 0.000 1.153 107 A CA -1.427 50.834 52.037 0.372 0.000 0.813 107 A CB -0.477 18.759 19.000 0.392 0.000 1.081 107 A HN 0.424 nan 8.150 nan 0.000 0.507 108 P HA 0.126 nan 4.420 nan 0.000 0.267 108 P C -0.345 176.912 177.300 -0.072 0.000 1.200 108 P CA -0.101 62.936 63.100 -0.106 0.000 0.772 108 P CB 0.508 32.069 31.700 -0.231 0.000 0.855 109 V N 5.913 125.682 119.914 -0.242 0.000 2.485 109 V HA 0.046 4.327 4.120 0.268 0.000 0.287 109 V C -1.685 174.092 176.094 -0.529 0.000 1.022 109 V CA -0.800 61.147 62.300 -0.588 0.000 1.067 109 V CB -0.357 31.197 31.823 -0.449 0.000 0.967 109 V HN 0.605 nan 8.190 nan 0.000 0.479 110 P HA 0.185 nan 4.420 nan 0.000 0.272 110 P C -0.131 176.985 177.300 -0.306 0.000 1.240 110 P CA -0.176 62.680 63.100 -0.406 0.000 0.791 110 P CB 0.404 31.854 31.700 -0.418 0.000 0.978 111 S N 0.423 116.012 115.700 -0.185 0.000 2.572 111 S HA 0.367 4.998 4.470 0.268 0.000 0.279 111 S C 1.438 175.972 174.600 -0.110 0.000 1.341 111 S CA 0.818 58.941 58.200 -0.130 0.000 1.043 111 S CB -0.180 62.969 63.200 -0.084 0.000 0.887 111 S HN 0.919 nan 8.310 nan 0.000 0.516 112 G N 0.687 109.439 108.800 -0.080 0.000 2.184 112 G HA2 -0.255 3.866 3.960 0.268 0.000 0.264 112 G HA3 -0.255 3.866 3.960 0.268 0.000 0.264 112 G C 0.562 175.434 174.900 -0.047 0.000 0.975 112 G CA 0.324 45.396 45.100 -0.047 0.000 0.642 112 G HN 0.602 nan 8.290 nan 0.000 0.536 113 V N -0.262 119.591 119.914 -0.102 0.000 2.949 113 V HA 0.406 4.687 4.120 0.268 0.000 0.245 113 V C 1.277 177.353 176.094 -0.031 0.000 1.086 113 V CA 1.080 63.323 62.300 -0.096 0.000 1.097 113 V CB 0.358 32.008 31.823 -0.288 0.000 0.762 113 V HN 0.316 nan 8.190 nan 0.000 0.470 114 L N 1.664 122.860 121.223 -0.045 0.000 2.319 114 L HA 0.489 4.990 4.340 0.268 0.000 0.281 114 L C -0.480 176.434 176.870 0.073 0.000 1.005 114 L CA -0.269 54.591 54.840 0.033 0.000 0.828 114 L CB 1.507 43.547 42.059 -0.032 0.000 1.227 114 L HN 0.131 nan 8.230 nan 0.000 0.415 115 N N 1.842 120.636 118.700 0.157 0.000 2.645 115 N HA 0.043 4.944 4.740 0.268 0.000 0.233 115 N C 1.192 176.832 175.510 0.216 0.000 1.058 115 N CA -0.085 53.038 53.050 0.121 0.000 0.942 115 N CB 1.206 39.731 38.487 0.065 0.000 1.210 115 N HN 0.692 nan 8.380 nan 0.000 0.512 116 T N -0.505 114.150 114.554 0.168 0.000 2.822 116 T HA -0.136 4.375 4.350 0.268 0.000 0.270 116 T C 1.779 176.602 174.700 0.205 0.000 1.064 116 T CA 1.323 63.547 62.100 0.206 0.000 1.131 116 T CB -0.390 68.528 68.868 0.084 0.000 0.858 116 T HN 0.373 nan 8.240 nan 0.000 0.483 117 G N 0.867 109.728 108.800 0.101 0.000 2.679 117 G HA2 0.153 4.274 3.960 0.268 0.000 0.212 117 G HA3 0.153 4.274 3.960 0.268 0.000 0.212 117 G C 1.276 176.172 174.900 -0.005 0.000 1.137 117 G CA 0.134 45.264 45.100 0.048 0.000 0.787 117 G HN 0.577 nan 8.290 nan 0.000 0.534 118 L N -0.841 120.332 121.223 -0.083 0.000 2.592 118 L HA 0.327 4.828 4.340 0.268 0.000 0.227 118 L C 0.015 176.573 176.870 -0.519 0.000 1.127 118 L CA -0.195 54.442 54.840 -0.338 0.000 0.884 118 L CB -0.123 41.634 42.059 -0.504 0.000 1.065 118 L HN 0.129 nan 8.230 nan 0.000 0.457 119 Y N -0.774 119.545 120.300 0.031 0.000 2.633 119 Y HA 0.670 5.374 4.550 0.257 0.000 0.339 119 Y C 0.460 176.386 175.900 0.044 0.000 1.045 119 Y CA -1.433 56.693 58.100 0.043 0.000 1.098 119 Y CB 0.907 39.392 38.460 0.042 0.000 1.296 119 Y HN -0.194 nan 8.280 nan 0.000 0.494 120 A N 1.394 124.358 122.820 0.239 0.000 2.351 120 A HA 0.357 4.838 4.320 0.268 0.000 0.257 120 A C -1.890 175.769 177.584 0.124 0.000 1.087 120 A CA -1.227 50.901 52.037 0.152 0.000 0.798 120 A CB -0.074 19.019 19.000 0.156 0.000 1.033 120 A HN 0.646 nan 8.150 nan 0.000 0.488 121 P HA -0.185 nan 4.420 nan 0.000 0.216 121 P C 0.948 178.265 177.300 0.028 0.000 1.157 121 P CA 1.975 65.103 63.100 0.046 0.000 0.880 121 P CB -0.059 31.658 31.700 0.028 0.000 0.791 122 N N -1.722 116.995 118.700 0.029 0.000 2.289 122 N HA -0.096 4.805 4.740 0.268 0.000 0.184 122 N C 1.422 176.921 175.510 -0.019 0.000 1.016 122 N CA 1.166 54.221 53.050 0.008 0.000 0.872 122 N CB -0.383 38.118 38.487 0.024 0.000 0.973 122 N HN 0.187 nan 8.380 nan 0.000 0.433 123 T N 1.469 116.033 114.554 0.017 0.000 2.777 123 T HA -0.027 4.484 4.350 0.268 0.000 0.266 123 T C 1.879 176.511 174.700 -0.113 0.000 1.040 123 T CA 0.597 62.684 62.100 -0.022 0.000 1.141 123 T CB 0.044 68.959 68.868 0.079 0.000 0.868 123 T HN 0.153 nan 8.240 nan 0.000 0.444 124 I N 1.923 122.444 120.570 -0.082 0.000 2.353 124 I HA -0.087 4.243 4.170 0.268 0.000 0.248 124 I C 2.027 178.090 176.117 -0.089 0.000 1.119 124 I CA 1.203 62.433 61.300 -0.116 0.000 1.417 124 I CB -1.007 36.961 38.000 -0.053 0.000 1.078 124 I HN 0.239 nan 8.210 nan 0.000 0.421 125 D N 1.309 121.671 120.400 -0.063 0.000 2.178 125 D HA -0.123 4.678 4.640 0.268 0.000 0.201 125 D C 2.175 178.430 176.300 -0.075 0.000 0.980 125 D CA 1.345 55.314 54.000 -0.052 0.000 0.842 125 D CB 0.090 40.870 40.800 -0.033 0.000 0.948 125 D HN 0.290 nan 8.370 nan 0.000 0.472 126 A N 1.125 123.855 122.820 -0.151 0.000 2.015 126 A HA -0.123 4.358 4.320 0.268 0.000 0.219 126 A C 2.028 179.530 177.584 -0.137 0.000 1.163 126 A CA 0.883 52.752 52.037 -0.280 0.000 0.646 126 A CB -0.476 18.099 19.000 -0.708 0.000 0.806 126 A HN 0.342 nan 8.150 nan 0.000 0.448 127 I N -3.499 117.013 120.570 -0.097 0.000 3.883 127 I HA 0.280 4.611 4.170 0.268 0.000 0.326 127 I C 0.146 176.279 176.117 0.026 0.000 1.283 127 I CA -0.335 60.951 61.300 -0.023 0.000 1.161 127 I CB -0.052 37.919 38.000 -0.048 0.000 1.012 127 I HN -0.113 nan 8.210 nan 0.000 0.421 128 K N 1.182 121.589 120.400 0.012 0.000 2.156 128 K HA 0.699 5.180 4.320 0.268 0.000 0.271 128 K C -1.007 175.642 176.600 0.081 0.000 0.995 128 K CA -0.719 55.594 56.287 0.044 0.000 0.890 128 K CB 2.619 35.118 32.500 -0.001 0.000 1.073 128 K HN -0.027 nan 8.250 nan 0.000 0.454 129 V N 3.965 123.984 119.914 0.175 0.000 2.443 129 V HA 0.149 4.430 4.120 0.268 0.000 0.293 129 V C -0.030 176.146 176.094 0.137 0.000 1.021 129 V CA -0.958 61.413 62.300 0.119 0.000 0.848 129 V CB 1.223 33.072 31.823 0.042 0.000 0.998 129 V HN 0.896 nan 8.190 nan 0.000 0.424 130 N N 3.903 122.632 118.700 0.048 0.000 2.725 130 N HA -0.223 4.678 4.740 0.268 0.000 0.249 130 N C 1.194 176.726 175.510 0.036 0.000 1.103 130 N CA 1.499 54.569 53.050 0.034 0.000 0.707 130 N CB -0.938 37.577 38.487 0.047 0.000 1.043 130 N HN 1.561 nan 8.380 nan 0.000 0.553 131 G N -2.344 106.471 108.800 0.025 0.000 2.176 131 G HA2 -0.308 3.813 3.960 0.268 0.000 0.253 131 G HA3 -0.308 3.813 3.960 0.268 0.000 0.253 131 G C 0.171 175.058 174.900 -0.022 0.000 0.979 131 G CA 0.784 45.883 45.100 -0.001 0.000 0.641 131 G HN 0.487 nan 8.290 nan 0.000 0.530 132 T N 1.929 116.479 114.554 -0.007 0.000 2.824 132 T HA 0.639 5.150 4.350 0.268 0.000 0.280 132 T C 0.591 175.170 174.700 -0.202 0.000 0.995 132 T CA -0.378 61.630 62.100 -0.154 0.000 1.009 132 T CB 1.280 69.979 68.868 -0.281 0.000 0.955 132 T HN 0.256 nan 8.240 nan 0.000 0.452 133 M N 3.425 122.871 119.600 -0.257 0.000 2.184 133 M HA 0.230 4.871 4.480 0.268 0.000 0.351 133 M C -0.247 175.883 176.300 -0.284 0.000 1.395 133 M CA 0.197 55.388 55.300 -0.183 0.000 1.117 133 M CB 0.419 32.924 32.600 -0.158 0.000 1.708 133 M HN 0.782 nan 8.290 nan 0.000 0.468 134 Y N 0.170 120.464 120.300 -0.010 0.000 2.453 134 Y HA 0.177 4.887 4.550 0.267 0.000 0.247 134 Y C 0.872 176.843 175.900 0.119 0.000 1.124 134 Y CA -0.322 57.797 58.100 0.032 0.000 1.243 134 Y CB 0.894 39.330 38.460 -0.040 0.000 1.213 134 Y HN 0.718 nan 8.280 nan 0.000 0.523 135 S N -1.251 114.592 115.700 0.237 0.000 2.625 135 S HA 0.696 5.327 4.470 0.268 0.000 0.271 135 S C -1.365 173.347 174.600 0.187 0.000 1.161 135 S CA -0.866 57.514 58.200 0.300 0.000 0.820 135 S CB 1.809 65.165 63.200 0.260 0.000 1.137 135 S HN -0.228 nan 8.310 nan 0.000 0.470 136 V N 2.992 123.043 119.914 0.229 0.000 2.398 136 V HA 0.567 4.848 4.120 0.268 0.000 0.286 136 V C -2.248 173.882 176.094 0.059 0.000 1.026 136 V CA -1.957 60.418 62.300 0.125 0.000 0.868 136 V CB 1.462 33.427 31.823 0.236 0.000 0.982 136 V HN 0.831 nan 8.190 nan 0.000 0.443 137 P HA 0.234 nan 4.420 nan 0.000 0.275 137 P C 0.098 177.460 177.300 0.103 0.000 1.227 137 P CA 0.079 63.156 63.100 -0.038 0.000 0.781 137 P CB 2.035 33.615 31.700 -0.201 0.000 0.906 138 V N 0.872 120.851 119.914 0.109 0.000 3.137 138 V HA 0.143 4.424 4.120 0.268 0.000 0.236 138 V C 0.791 177.011 176.094 0.211 0.000 1.260 138 V CA 0.808 63.223 62.300 0.191 0.000 1.244 138 V CB 0.106 31.998 31.823 0.115 0.000 1.016 138 V HN 0.536 nan 8.190 nan 0.000 0.477 139 S N 0.024 115.811 115.700 0.144 0.000 2.588 139 S HA 0.755 5.386 4.470 0.268 0.000 0.275 139 S C -0.906 173.781 174.600 0.145 0.000 1.130 139 S CA -0.534 57.761 58.200 0.158 0.000 0.855 139 S CB 2.744 66.043 63.200 0.166 0.000 1.116 139 S HN 0.349 nan 8.310 nan 0.000 0.472 140 V N -0.041 119.951 119.914 0.129 0.000 2.680 140 V HA 0.758 5.039 4.120 0.268 0.000 0.309 140 V C -1.152 175.065 176.094 0.205 0.000 1.052 140 V CA -0.688 61.721 62.300 0.182 0.000 0.908 140 V CB 1.397 33.348 31.823 0.213 0.000 1.001 140 V HN 0.895 nan 8.190 nan 0.000 0.431 141 Q N 2.328 122.354 119.800 0.377 0.000 2.331 141 Q HA 0.824 5.324 4.340 0.268 0.000 0.272 141 Q C -1.690 174.651 176.000 0.569 0.000 1.062 141 Q CA -0.833 55.249 55.803 0.465 0.000 0.806 141 Q CB 3.223 32.275 28.738 0.523 0.000 1.312 141 Q HN 0.718 nan 8.270 nan 0.000 0.431 142 V N 1.279 121.541 119.914 0.581 0.000 2.567 142 V HA 0.519 4.800 4.120 0.268 0.000 0.298 142 V C -0.347 176.032 176.094 0.475 0.000 1.047 142 V CA -0.884 61.714 62.300 0.496 0.000 0.880 142 V CB 1.612 33.674 31.823 0.398 0.000 1.009 142 V HN 0.935 nan 8.190 nan 0.000 0.429 143 A N 3.805 126.937 122.820 0.520 0.000 2.531 143 A HA 0.741 5.222 4.320 0.268 0.000 0.236 143 A C 0.488 178.362 177.584 0.483 0.000 1.062 143 A CA 0.889 53.278 52.037 0.587 0.000 0.760 143 A CB 0.331 19.799 19.000 0.782 0.000 0.995 143 A HN 1.759 nan 8.150 nan 0.000 0.501 144 A N 1.634 124.661 122.820 0.345 0.000 2.583 144 A HA 0.672 5.153 4.320 0.268 0.000 0.289 144 A C -0.649 176.935 177.584 -0.001 0.000 1.151 144 A CA -0.659 51.469 52.037 0.151 0.000 0.695 144 A CB 0.782 19.839 19.000 0.096 0.000 1.290 144 A HN 0.678 nan 8.150 nan 0.000 0.419 145 I N 1.306 121.794 120.570 -0.137 0.000 2.352 145 I HA 0.221 4.552 4.170 0.268 0.000 0.290 145 I C -1.085 175.033 176.117 0.001 0.000 1.036 145 I CA 0.130 61.365 61.300 -0.108 0.000 1.336 145 I CB -0.077 37.841 38.000 -0.138 0.000 1.407 145 I HN 0.488 nan 8.210 nan 0.000 0.497 146 Y N 7.408 127.635 120.300 -0.122 0.000 2.328 146 Y HA 0.377 5.087 4.550 0.267 0.000 0.337 146 Y C 0.121 176.068 175.900 0.078 0.000 1.008 146 Y CA -0.520 57.529 58.100 -0.085 0.000 1.129 146 Y CB 1.002 39.215 38.460 -0.411 0.000 1.185 146 Y HN 0.437 nan 8.280 nan 0.000 0.476 147 Y N -0.082 120.381 120.300 0.273 0.000 2.536 147 Y HA 0.506 5.217 4.550 0.268 0.000 0.347 147 Y C -0.908 175.291 175.900 0.499 0.000 1.000 147 Y CA -2.152 56.178 58.100 0.384 0.000 1.051 147 Y CB 1.146 39.699 38.460 0.156 0.000 1.259 147 Y HN 0.591 nan 8.280 nan 0.000 0.468 148 N N 2.292 121.267 118.700 0.459 0.000 2.420 148 N HA 0.174 5.075 4.740 0.268 0.000 0.249 148 N C 0.240 175.809 175.510 0.097 0.000 1.033 148 N CA -0.505 52.622 53.050 0.128 0.000 0.944 148 N CB 0.728 39.159 38.487 -0.094 0.000 1.113 148 N HN 0.767 nan 8.380 nan 0.000 0.502 149 K N 2.116 122.530 120.400 0.023 0.000 2.280 149 K HA -0.187 4.294 4.320 0.268 0.000 0.202 149 K C 1.584 178.180 176.600 -0.006 0.000 1.047 149 K CA 0.897 57.211 56.287 0.046 0.000 0.942 149 K CB 0.137 32.624 32.500 -0.021 0.000 0.739 149 K HN 0.518 nan 8.250 nan 0.000 0.457 150 K N 1.071 121.442 120.400 -0.048 0.000 2.155 150 K HA -0.063 4.418 4.320 0.268 0.000 0.203 150 K C 1.741 178.260 176.600 -0.135 0.000 1.052 150 K CA 0.771 57.013 56.287 -0.075 0.000 0.948 150 K CB 0.215 32.669 32.500 -0.076 0.000 0.728 150 K HN 0.072 nan 8.250 nan 0.000 0.448 151 L N -0.000 121.108 121.223 -0.192 0.000 2.269 151 L HA 0.107 4.608 4.340 0.268 0.000 0.200 151 L C 0.375 176.932 176.870 -0.521 0.000 1.069 151 L CA 0.102 54.655 54.840 -0.478 0.000 0.804 151 L CB 0.648 42.452 42.059 -0.426 0.000 0.987 151 L HN -0.159 nan 8.230 nan 0.000 0.468 152 V N 0.789 120.601 119.914 -0.170 0.000 2.276 152 V HA 0.201 4.482 4.120 0.268 0.000 0.268 152 V C -1.742 174.396 176.094 0.073 0.000 1.032 152 V CA -0.886 61.383 62.300 -0.051 0.000 0.810 152 V CB 1.077 32.900 31.823 0.001 0.000 1.060 152 V HN -0.028 nan 8.190 nan 0.000 0.446 153 P HA -0.123 nan 4.420 nan 0.000 0.215 153 P C 0.349 177.704 177.300 0.091 0.000 1.157 153 P CA 1.327 64.465 63.100 0.062 0.000 0.874 153 P CB 0.267 31.976 31.700 0.014 0.000 0.790 154 Q N -0.510 119.287 119.800 -0.005 0.000 2.331 154 Q HA 0.331 4.831 4.340 0.268 0.000 0.267 154 Q C -2.404 173.455 176.000 -0.236 0.000 1.006 154 Q CA -2.376 53.385 55.803 -0.071 0.000 0.818 154 Q CB 1.346 30.055 28.738 -0.049 0.000 1.276 154 Q HN 0.174 nan 8.270 nan 0.000 0.450 155 P HA 0.222 nan 4.420 nan 0.000 0.272 155 P C -2.482 174.635 177.300 -0.305 0.000 1.223 155 P CA -1.137 61.582 63.100 -0.634 0.000 0.784 155 P CB 0.237 31.345 31.700 -0.987 0.000 0.923 156 P HA 0.224 nan 4.420 nan 0.000 0.278 156 P C 0.009 177.256 177.300 -0.089 0.000 1.238 156 P CA -0.079 62.941 63.100 -0.132 0.000 0.794 156 P CB 1.420 33.055 31.700 -0.109 0.000 0.955 157 Q N 0.143 119.908 119.800 -0.057 0.000 2.442 157 Q HA 0.083 4.584 4.340 0.268 0.000 0.228 157 Q C 0.907 176.894 176.000 -0.021 0.000 0.902 157 Q CA 0.612 56.394 55.803 -0.035 0.000 0.933 157 Q CB 0.205 28.928 28.738 -0.025 0.000 1.071 157 Q HN 0.634 nan 8.270 nan 0.000 0.562 158 T N -3.442 111.106 114.554 -0.009 0.000 2.948 158 T HA 0.098 4.609 4.350 0.268 0.000 0.285 158 T C 0.235 174.987 174.700 0.087 0.000 1.019 158 T CA -0.917 61.199 62.100 0.027 0.000 1.013 158 T CB 1.268 70.152 68.868 0.026 0.000 1.117 158 T HN 0.367 nan 8.240 nan 0.000 0.533 159 W N 0.751 122.025 121.300 -0.042 0.000 2.358 159 W HA -0.106 4.715 4.660 0.268 0.000 0.303 159 W C 2.200 178.768 176.519 0.082 0.000 1.208 159 W CA 1.554 58.906 57.345 0.012 0.000 1.274 159 W CB -0.688 28.773 29.460 0.002 0.000 1.138 159 W HN 0.916 nan 8.180 nan 0.000 0.515 160 A N 0.907 123.791 122.820 0.106 0.000 1.883 160 A HA -0.280 4.201 4.320 0.268 0.000 0.217 160 A C 1.762 179.300 177.584 -0.077 0.000 1.186 160 A CA 2.199 54.249 52.037 0.022 0.000 0.624 160 A CB -1.030 18.012 19.000 0.069 0.000 0.822 160 A HN 0.486 nan 8.150 nan 0.000 0.444 161 E N -1.606 118.556 120.200 -0.064 0.000 2.106 161 E HA -0.142 4.368 4.350 0.268 0.000 0.192 161 E C 1.744 178.237 176.600 -0.180 0.000 0.984 161 E CA 1.193 57.535 56.400 -0.096 0.000 0.806 161 E CB -0.266 29.394 29.700 -0.068 0.000 0.750 161 E HN 0.699 nan 8.360 nan 0.000 0.458 162 F N 1.101 120.805 119.950 -0.409 0.000 2.134 162 F HA -0.213 4.475 4.527 0.268 0.000 0.299 162 F C 2.060 177.424 175.800 -0.728 0.000 1.097 162 F CA 1.022 58.655 58.000 -0.612 0.000 1.264 162 F CB -0.178 38.361 39.000 -0.768 0.000 1.001 162 F HN -0.199 nan 8.300 nan 0.000 0.479 163 V N 0.792 120.343 119.914 -0.604 0.000 2.332 163 V HA -0.340 3.941 4.120 0.268 0.000 0.248 163 V C 2.372 178.294 176.094 -0.286 0.000 1.055 163 V CA 2.310 64.346 62.300 -0.441 0.000 1.038 163 V CB -0.710 30.967 31.823 -0.244 0.000 0.651 163 V HN 0.294 nan 8.190 nan 0.000 0.450 164 K N -0.239 120.024 120.400 -0.228 0.000 2.002 164 K HA -0.192 4.289 4.320 0.268 0.000 0.209 164 K C 1.963 178.427 176.600 -0.227 0.000 1.048 164 K CA 1.788 57.984 56.287 -0.152 0.000 0.930 164 K CB -0.371 32.066 32.500 -0.105 0.000 0.714 164 K HN 0.446 nan 8.250 nan 0.000 0.438 165 D N 0.596 120.803 120.400 -0.321 0.000 2.144 165 D HA -0.133 4.668 4.640 0.268 0.000 0.199 165 D C 1.825 177.871 176.300 -0.424 0.000 0.984 165 D CA 1.249 55.067 54.000 -0.303 0.000 0.834 165 D CB -0.136 40.465 40.800 -0.331 0.000 0.955 165 D HN 0.229 nan 8.370 nan 0.000 0.465 166 A N 1.167 123.519 122.820 -0.780 0.000 1.898 166 A HA -0.171 4.309 4.320 0.268 0.000 0.216 166 A C 2.013 179.307 177.584 -0.484 0.000 1.181 166 A CA 1.194 52.644 52.037 -0.979 0.000 0.620 166 A CB -0.349 17.364 19.000 -2.145 0.000 0.819 166 A HN 0.099 nan 8.150 nan 0.000 0.442 167 N N 0.388 118.972 118.700 -0.193 0.000 2.188 167 N HA -0.060 4.841 4.740 0.268 0.000 0.184 167 N C 1.816 177.296 175.510 -0.051 0.000 1.018 167 N CA 1.551 54.650 53.050 0.081 0.000 0.858 167 N CB -0.464 38.115 38.487 0.153 0.000 0.989 167 N HN 0.474 nan 8.380 nan 0.000 0.426 168 A N 0.094 122.798 122.820 -0.194 0.000 1.903 168 A HA -0.034 4.447 4.320 0.268 0.000 0.213 168 A C 1.306 178.544 177.584 -0.575 0.000 1.185 168 A CA 0.997 52.796 52.037 -0.396 0.000 0.628 168 A CB -0.227 18.466 19.000 -0.512 0.000 0.830 168 A HN 0.326 nan 8.150 nan 0.000 0.446 169 H N -1.415 117.609 119.070 -0.076 0.000 3.058 169 H HA 0.371 5.088 4.556 0.268 0.000 0.266 169 H C 0.810 176.113 175.328 -0.041 0.000 1.135 169 H CA 0.467 56.486 56.048 -0.049 0.000 1.174 169 H CB 0.359 30.094 29.762 -0.044 0.000 1.581 169 H HN 0.673 nan 8.280 nan 0.000 0.553 170 G N 1.404 110.195 108.800 -0.015 0.000 2.692 170 G HA2 -0.077 4.044 3.960 0.268 0.000 0.686 170 G HA3 -0.077 4.044 3.960 0.268 0.000 0.686 170 G C -1.408 173.484 174.900 -0.013 0.000 1.243 170 G CA -0.527 44.571 45.100 -0.003 0.000 0.782 170 G HN 0.231 nan 8.290 nan 0.000 0.625 171 F N 2.575 122.406 119.950 -0.198 0.000 2.605 171 F HA 0.829 5.516 4.527 0.268 0.000 0.320 171 F C -0.604 175.245 175.800 0.082 0.000 1.159 171 F CA -1.164 56.724 58.000 -0.186 0.000 0.999 171 F CB 1.564 40.197 39.000 -0.612 0.000 1.258 171 F HN 0.715 nan 8.300 nan 0.000 0.464 172 M N 6.974 126.167 119.600 -0.679 0.000 2.520 172 M HA 0.526 5.167 4.480 0.268 0.000 0.280 172 M C -1.665 174.451 176.300 -0.306 0.000 1.232 172 M CA -0.726 54.317 55.300 -0.428 0.000 0.892 172 M CB 3.206 35.743 32.600 -0.104 0.000 1.728 172 M HN 0.739 nan 8.290 nan 0.000 0.475 173 Y N -1.935 118.172 120.300 -0.321 0.000 2.788 173 Y HA 0.458 5.169 4.550 0.268 0.000 0.335 173 Y C -1.249 174.639 175.900 -0.020 0.000 1.287 173 Y CA -1.288 56.742 58.100 -0.117 0.000 1.068 173 Y CB 0.844 39.207 38.460 -0.162 0.000 1.340 173 Y HN 0.569 nan 8.280 nan 0.000 0.449 174 D N 2.033 122.293 120.400 -0.234 0.000 2.671 174 D HA 0.021 4.822 4.640 0.268 0.000 0.228 174 D C 1.143 177.161 176.300 -0.471 0.000 1.102 174 D CA 0.579 54.451 54.000 -0.214 0.000 1.044 174 D CB 0.318 41.115 40.800 -0.005 0.000 1.113 174 D HN 0.683 nan 8.370 nan 0.000 0.480 175 Q N 0.897 120.224 119.800 -0.787 0.000 2.197 175 Q HA -0.207 4.294 4.340 0.268 0.000 0.207 175 Q C 1.190 177.087 176.000 -0.172 0.000 0.984 175 Q CA 1.592 56.939 55.803 -0.760 0.000 0.869 175 Q CB -0.088 28.462 28.738 -0.313 0.000 0.906 175 Q HN 0.265 nan 8.270 nan 0.000 0.426 176 A N 0.812 123.594 122.820 -0.064 0.000 2.345 176 A HA 0.107 4.587 4.320 0.268 0.000 0.225 176 A C 0.293 177.937 177.584 0.100 0.000 1.243 176 A CA -0.333 51.717 52.037 0.021 0.000 0.875 176 A CB 0.076 19.072 19.000 -0.007 0.000 0.929 176 A HN 0.295 nan 8.150 nan 0.000 0.502 177 N N 0.925 119.739 118.700 0.190 0.000 2.439 177 N HA 0.180 5.081 4.740 0.268 0.000 0.249 177 N C 0.658 176.432 175.510 0.441 0.000 1.003 177 N CA -0.465 52.776 53.050 0.319 0.000 0.942 177 N CB 0.973 39.732 38.487 0.453 0.000 1.115 177 N HN 0.134 nan 8.380 nan 0.000 0.505 178 L N 5.957 127.459 121.223 0.465 0.000 2.129 178 L HA -0.158 4.343 4.340 0.268 0.000 0.212 178 L C 1.708 179.016 176.870 0.730 0.000 1.087 178 L CA 1.746 56.949 54.840 0.604 0.000 0.757 178 L CB -0.952 41.525 42.059 0.697 0.000 0.896 178 L HN 0.708 nan 8.230 nan 0.000 0.434 179 Y N -0.862 119.754 120.300 0.528 0.000 2.193 179 Y HA -0.309 4.402 4.550 0.268 0.000 0.285 179 Y C 1.754 177.816 175.900 0.269 0.000 1.166 179 Y CA 2.114 60.425 58.100 0.352 0.000 1.181 179 Y CB -0.301 37.965 38.460 -0.325 0.000 0.976 179 Y HN 0.256 nan 8.280 nan 0.000 0.520 180 F N 0.046 120.304 119.950 0.513 0.000 2.274 180 F HA 0.042 4.730 4.527 0.268 0.000 0.288 180 F C 2.155 178.298 175.800 0.573 0.000 1.069 180 F CA 1.030 59.360 58.000 0.549 0.000 1.343 180 F CB -0.858 38.590 39.000 0.746 0.000 1.089 180 F HN 0.131 nan 8.300 nan 0.000 0.517 181 D N -1.152 119.690 120.400 0.737 0.000 2.371 181 D HA -0.240 4.561 4.640 0.268 0.000 0.221 181 D C 1.744 178.186 176.300 0.236 0.000 0.986 181 D CA 0.519 54.855 54.000 0.559 0.000 0.899 181 D CB -1.188 39.920 40.800 0.513 0.000 0.902 181 D HN 0.398 nan 8.370 nan 0.000 0.530 182 Y N 1.303 121.645 120.300 0.071 0.000 2.333 182 Y HA -0.053 4.658 4.550 0.269 0.000 0.290 182 Y C 2.409 178.093 175.900 -0.359 0.000 1.144 182 Y CA 1.168 59.163 58.100 -0.174 0.000 1.228 182 Y CB -0.383 37.785 38.460 -0.487 0.000 0.985 182 Y HN 0.066 nan 8.280 nan 0.000 0.542 183 A N 0.426 122.972 122.820 -0.457 0.000 1.948 183 A HA -0.205 4.276 4.320 0.268 0.000 0.220 183 A C 2.239 179.357 177.584 -0.777 0.000 1.177 183 A CA 2.168 53.724 52.037 -0.803 0.000 0.636 183 A CB -0.997 17.107 19.000 -1.494 0.000 0.815 183 A HN 0.587 nan 8.150 nan 0.000 0.449 184 I N -0.742 119.478 120.570 -0.584 0.000 2.277 184 I HA -0.162 4.169 4.170 0.268 0.000 0.243 184 I C 2.255 178.201 176.117 -0.284 0.000 1.094 184 I CA 0.900 61.996 61.300 -0.339 0.000 1.393 184 I CB -0.336 37.586 38.000 -0.130 0.000 1.078 184 I HN 0.268 nan 8.210 nan 0.000 0.417 185 I N 1.127 121.466 120.570 -0.385 0.000 2.163 185 I HA -0.248 4.083 4.170 0.268 0.000 0.243 185 I C 2.644 178.457 176.117 -0.506 0.000 1.085 185 I CA 1.894 62.931 61.300 -0.438 0.000 1.347 185 I CB -0.930 36.840 38.000 -0.384 0.000 1.044 185 I HN 0.278 nan 8.210 nan 0.000 0.408 186 G N 0.200 108.472 108.800 -0.880 0.000 2.443 186 G HA2 -0.133 3.988 3.960 0.268 0.000 0.219 186 G HA3 -0.133 3.988 3.960 0.268 0.000 0.219 186 G C 1.693 176.379 174.900 -0.355 0.000 1.131 186 G CA 0.692 45.392 45.100 -0.667 0.000 0.775 186 G HN 0.515 nan 8.290 nan 0.000 0.547 187 G N -0.396 108.189 108.800 -0.358 0.000 2.448 187 G HA2 -0.148 3.973 3.960 0.268 0.000 0.219 187 G HA3 -0.148 3.973 3.960 0.268 0.000 0.219 187 G C 1.226 175.927 174.900 -0.331 0.000 1.127 187 G CA 0.376 45.291 45.100 -0.308 0.000 0.766 187 G HN 0.460 nan 8.290 nan 0.000 0.552 188 Y N 0.014 120.141 120.300 -0.288 0.000 2.493 188 Y HA 0.373 5.083 4.550 0.268 0.000 0.275 188 Y C 1.947 177.738 175.900 -0.182 0.000 1.183 188 Y CA -0.029 57.931 58.100 -0.233 0.000 1.258 188 Y CB 0.625 38.931 38.460 -0.258 0.000 1.108 188 Y HN 0.267 nan 8.280 nan 0.000 0.521 189 G N -0.692 108.062 108.800 -0.076 0.000 2.176 189 G HA2 -0.234 3.887 3.960 0.268 0.000 0.232 189 G HA3 -0.234 3.887 3.960 0.268 0.000 0.232 189 G C 0.810 175.728 174.900 0.030 0.000 0.986 189 G CA -0.171 44.917 45.100 -0.019 0.000 0.643 189 G HN 0.708 nan 8.290 nan 0.000 0.522 190 G N -0.290 108.462 108.800 -0.080 0.000 2.634 190 G HA2 0.706 4.827 3.960 0.268 0.000 0.255 190 G HA3 0.706 4.827 3.960 0.268 0.000 0.255 190 G C -0.300 174.622 174.900 0.038 0.000 1.205 190 G CA 0.280 45.299 45.100 -0.135 0.000 0.884 190 G HN 1.627 nan 8.290 nan 0.000 0.549 191 Y N -2.666 117.661 120.300 0.045 0.000 2.624 191 Y HA 0.556 5.267 4.550 0.268 0.000 0.334 191 Y C 0.172 176.109 175.900 0.062 0.000 1.155 191 Y CA -1.299 56.894 58.100 0.156 0.000 1.046 191 Y CB 0.472 38.982 38.460 0.083 0.000 1.316 191 Y HN 0.305 nan 8.280 nan 0.000 0.457 192 V N 0.046 120.044 119.914 0.140 0.000 2.300 192 V HA 0.055 4.336 4.120 0.268 0.000 0.233 192 V C -0.227 175.664 176.094 -0.338 0.000 1.052 192 V CA 0.953 63.063 62.300 -0.317 0.000 1.026 192 V CB -0.386 31.119 31.823 -0.529 0.000 0.661 192 V HN 0.607 nan 8.190 nan 0.000 0.470 193 F N 0.253 120.300 119.950 0.161 0.000 2.482 193 F HA 0.616 5.304 4.527 0.267 0.000 0.331 193 F C 0.066 175.949 175.800 0.139 0.000 1.115 193 F CA -1.627 56.456 58.000 0.138 0.000 0.955 193 F CB 1.079 40.086 39.000 0.012 0.000 1.136 193 F HN -0.138 nan 8.300 nan 0.000 0.452 194 K N 2.307 122.868 120.400 0.269 0.000 2.472 194 K HA -0.000 4.481 4.320 0.268 0.000 0.280 194 K C -0.660 175.916 176.600 -0.040 0.000 1.028 194 K CA 0.389 56.613 56.287 -0.104 0.000 1.045 194 K CB 0.031 32.467 32.500 -0.107 0.000 0.902 194 K HN 0.464 nan 8.250 nan 0.000 0.478 195 D N 4.020 124.361 120.400 -0.099 0.000 2.313 195 D HA 0.130 4.931 4.640 0.268 0.000 0.239 195 D C -0.744 175.520 176.300 -0.061 0.000 1.142 195 D CA -0.121 53.853 54.000 -0.044 0.000 0.847 195 D CB 0.600 41.383 40.800 -0.027 0.000 1.082 195 D HN 0.445 nan 8.370 nan 0.000 0.480 196 N N 3.363 122.039 118.700 -0.040 0.000 2.851 196 N HA 0.078 4.979 4.740 0.268 0.000 0.248 196 N C -0.636 174.856 175.510 -0.030 0.000 1.221 196 N CA -0.415 52.611 53.050 -0.040 0.000 0.847 196 N CB 0.673 39.138 38.487 -0.037 0.000 1.150 196 N HN 0.320 nan 8.380 nan 0.000 0.507 197 N N 1.195 119.877 118.700 -0.028 0.000 2.681 197 N HA -0.188 4.713 4.740 0.268 0.000 0.259 197 N C 1.041 176.539 175.510 -0.019 0.000 1.066 197 N CA 1.156 54.192 53.050 -0.023 0.000 0.717 197 N CB -0.982 37.492 38.487 -0.022 0.000 0.885 197 N HN 0.884 nan 8.380 nan 0.000 0.547 198 G N -1.221 107.570 108.800 -0.015 0.000 2.228 198 G HA2 -0.356 3.765 3.960 0.268 0.000 0.270 198 G HA3 -0.356 3.765 3.960 0.268 0.000 0.270 198 G C 0.220 175.112 174.900 -0.013 0.000 0.976 198 G CA 1.139 46.233 45.100 -0.010 0.000 0.636 198 G HN 0.575 nan 8.290 nan 0.000 0.542 199 T N 1.639 116.182 114.554 -0.019 0.000 2.758 199 T HA 0.621 5.132 4.350 0.268 0.000 0.285 199 T C 0.369 175.053 174.700 -0.026 0.000 0.981 199 T CA -0.454 61.630 62.100 -0.026 0.000 0.965 199 T CB 1.535 70.385 68.868 -0.029 0.000 0.927 199 T HN 0.317 nan 8.240 nan 0.000 0.448 200 L N 3.007 124.209 121.223 -0.035 0.000 2.334 200 L HA 0.440 4.941 4.340 0.268 0.000 0.277 200 L C 0.352 177.179 176.870 -0.073 0.000 1.075 200 L CA -0.818 54.004 54.840 -0.030 0.000 0.804 200 L CB 0.873 42.913 42.059 -0.033 0.000 1.174 200 L HN 0.533 nan 8.230 nan 0.000 0.438 201 D N 4.832 125.214 120.400 -0.030 0.000 2.443 201 D HA 0.192 4.993 4.640 0.268 0.000 0.221 201 D C -1.566 174.696 176.300 -0.064 0.000 1.097 201 D CA -2.095 51.880 54.000 -0.042 0.000 0.865 201 D CB 1.679 42.483 40.800 0.008 0.000 1.034 201 D HN 0.217 nan 8.370 nan 0.000 0.511 202 P HA -0.130 nan 4.420 nan 0.000 0.222 202 P C 0.858 178.131 177.300 -0.046 0.000 1.147 202 P CA 0.711 63.556 63.100 -0.424 0.000 0.790 202 P CB 0.550 31.972 31.700 -0.463 0.000 0.780 203 N N -0.315 118.386 118.700 0.002 0.000 2.415 203 N HA -0.061 4.840 4.740 0.268 0.000 0.176 203 N C 0.657 176.227 175.510 0.101 0.000 1.042 203 N CA 0.137 53.215 53.050 0.047 0.000 0.902 203 N CB -0.491 38.004 38.487 0.014 0.000 0.986 203 N HN -0.135 nan 8.380 nan 0.000 0.447 204 N N 1.174 119.959 118.700 0.143 0.000 2.602 204 N HA 0.140 5.041 4.740 0.268 0.000 0.238 204 N C -1.222 174.470 175.510 0.304 0.000 1.084 204 N CA -0.064 53.101 53.050 0.191 0.000 0.952 204 N CB -0.188 38.402 38.487 0.172 0.000 1.244 204 N HN 0.202 nan 8.380 nan 0.000 0.512 205 I N 0.625 121.294 120.570 0.165 0.000 2.428 205 I HA 0.317 4.648 4.170 0.268 0.000 0.296 205 I C 1.368 177.330 176.117 -0.259 0.000 0.985 205 I CA -0.688 60.614 61.300 0.003 0.000 1.260 205 I CB 1.951 39.894 38.000 -0.095 0.000 1.389 205 I HN 0.454 nan 8.210 nan 0.000 0.484 206 G N 5.736 114.096 108.800 -0.732 0.000 3.899 206 G HA2 0.294 4.415 3.960 0.268 0.000 0.293 206 G HA3 0.294 4.415 3.960 0.268 0.000 0.293 206 G C 0.683 175.196 174.900 -0.644 0.000 1.054 206 G CA -0.164 44.161 45.100 -1.291 0.000 0.846 206 G HN 0.538 nan 8.290 nan 0.000 0.525 207 L N 0.636 121.633 121.223 -0.375 0.000 2.591 207 L HA 0.199 4.700 4.340 0.268 0.000 0.228 207 L C 1.155 178.036 176.870 0.019 0.000 1.133 207 L CA 0.393 55.143 54.840 -0.151 0.000 0.880 207 L CB 0.323 42.241 42.059 -0.234 0.000 1.033 207 L HN 0.314 nan 8.230 nan 0.000 0.450 208 D N -1.606 118.750 120.400 -0.074 0.000 2.582 208 D HA 0.012 4.813 4.640 0.268 0.000 0.246 208 D C 0.610 176.887 176.300 -0.038 0.000 1.334 208 D CA -0.089 53.923 54.000 0.020 0.000 0.805 208 D CB -0.095 40.715 40.800 0.017 0.000 1.087 208 D HN 0.054 nan 8.370 nan 0.000 0.499 209 T N -1.513 112.973 114.554 -0.114 0.000 2.766 209 T HA 0.215 4.726 4.350 0.268 0.000 0.295 209 T C -1.088 173.568 174.700 -0.072 0.000 1.024 209 T CA -0.853 61.191 62.100 -0.094 0.000 1.018 209 T CB 1.561 70.354 68.868 -0.126 0.000 1.002 209 T HN -0.240 nan 8.240 nan 0.000 0.532 210 P HA -0.046 nan 4.420 nan 0.000 0.218 210 P C 1.717 178.978 177.300 -0.065 0.000 1.148 210 P CA 1.430 64.506 63.100 -0.039 0.000 0.822 210 P CB -0.575 31.114 31.700 -0.019 0.000 0.784 211 G N 0.650 109.413 108.800 -0.062 0.000 2.402 211 G HA2 -0.184 3.936 3.960 0.268 0.000 0.216 211 G HA3 -0.184 3.936 3.960 0.268 0.000 0.216 211 G C 1.860 176.654 174.900 -0.175 0.000 1.162 211 G CA 0.994 46.065 45.100 -0.048 0.000 0.777 211 G HN 0.357 nan 8.290 nan 0.000 0.539 212 A N 0.193 122.859 122.820 -0.258 0.000 1.933 212 A HA 0.071 4.551 4.320 0.268 0.000 0.218 212 A C 2.569 179.713 177.584 -0.733 0.000 1.175 212 A CA 1.789 53.516 52.037 -0.517 0.000 0.628 212 A CB -0.562 18.193 19.000 -0.408 0.000 0.814 212 A HN 0.262 nan 8.150 nan 0.000 0.444 213 V N -0.022 119.696 119.914 -0.326 0.000 2.427 213 V HA -0.304 3.977 4.120 0.268 0.000 0.248 213 V C 2.580 178.550 176.094 -0.207 0.000 1.051 213 V CA 2.132 64.353 62.300 -0.132 0.000 1.048 213 V CB -0.907 30.911 31.823 -0.007 0.000 0.666 213 V HN 0.636 nan 8.190 nan 0.000 0.456 214 Q N -0.099 119.527 119.800 -0.289 0.000 2.084 214 Q HA -0.167 4.334 4.340 0.268 0.000 0.202 214 Q C 2.471 178.070 176.000 -0.668 0.000 0.978 214 Q CA 1.736 57.303 55.803 -0.393 0.000 0.844 214 Q CB -0.395 28.132 28.738 -0.352 0.000 0.898 214 Q HN 0.678 nan 8.270 nan 0.000 0.426 215 A N 0.425 122.765 122.820 -0.801 0.000 1.877 215 A HA -0.190 4.291 4.320 0.268 0.000 0.216 215 A C 1.789 179.178 177.584 -0.324 0.000 1.186 215 A CA 1.212 52.810 52.037 -0.732 0.000 0.620 215 A CB -1.025 17.615 19.000 -0.601 0.000 0.822 215 A HN 0.459 nan 8.150 nan 0.000 0.443 216 Y N 0.265 120.468 120.300 -0.161 0.000 2.274 216 Y HA -0.188 4.522 4.550 0.268 0.000 0.290 216 Y C 2.906 178.764 175.900 -0.069 0.000 1.145 216 Y CA 1.080 59.138 58.100 -0.070 0.000 1.203 216 Y CB -0.491 37.945 38.460 -0.040 0.000 0.984 216 Y HN 0.289 nan 8.280 nan 0.000 0.533 217 T N 0.470 115.033 114.554 0.016 0.000 2.821 217 T HA -0.166 4.345 4.350 0.268 0.000 0.267 217 T C 1.808 176.495 174.700 -0.021 0.000 1.046 217 T CA 1.068 63.160 62.100 -0.014 0.000 1.139 217 T CB -0.424 68.404 68.868 -0.066 0.000 0.871 217 T HN 0.159 nan 8.240 nan 0.000 0.454 218 L N 0.838 122.007 121.223 -0.089 0.000 2.093 218 L HA 0.128 4.629 4.340 0.268 0.000 0.208 218 L C 2.224 179.169 176.870 0.124 0.000 1.085 218 L CA 1.599 56.424 54.840 -0.024 0.000 0.755 218 L CB -0.643 41.316 42.059 -0.165 0.000 0.904 218 L HN 0.240 nan 8.230 nan 0.000 0.435 219 M N -1.073 118.613 119.600 0.144 0.000 2.117 219 M HA -0.204 4.437 4.480 0.268 0.000 0.262 219 M C 2.350 178.767 176.300 0.196 0.000 1.065 219 M CA 1.746 57.193 55.300 0.246 0.000 1.114 219 M CB -0.377 32.375 32.600 0.253 0.000 1.361 219 M HN 0.182 nan 8.290 nan 0.000 0.408 220 R N 0.979 121.554 120.500 0.125 0.000 2.092 220 R HA -0.124 4.376 4.340 0.268 0.000 0.231 220 R C 1.299 177.639 176.300 0.067 0.000 1.119 220 R CA 1.808 57.958 56.100 0.083 0.000 0.970 220 R CB -0.746 29.583 30.300 0.049 0.000 0.864 220 R HN 0.249 nan 8.270 nan 0.000 0.440 221 D N -0.067 120.370 120.400 0.063 0.000 2.178 221 D HA -0.124 4.677 4.640 0.268 0.000 0.201 221 D C 1.626 177.947 176.300 0.034 0.000 0.980 221 D CA 1.240 55.250 54.000 0.017 0.000 0.842 221 D CB -0.101 40.726 40.800 0.044 0.000 0.948 221 D HN 0.336 nan 8.370 nan 0.000 0.472 222 M N -0.225 119.468 119.600 0.156 0.000 2.549 222 M HA -0.085 4.556 4.480 0.268 0.000 0.260 222 M C 1.610 177.973 176.300 0.104 0.000 1.076 222 M CA 0.555 55.941 55.300 0.144 0.000 1.090 222 M CB 0.371 33.275 32.600 0.507 0.000 1.418 222 M HN -0.064 nan 8.290 nan 0.000 0.486 223 V N -1.119 118.850 119.914 0.091 0.000 2.599 223 V HA -0.085 4.196 4.120 0.268 0.000 0.237 223 V C 2.264 178.381 176.094 0.038 0.000 1.081 223 V CA 1.651 64.010 62.300 0.100 0.000 1.107 223 V CB 0.037 31.926 31.823 0.111 0.000 0.808 223 V HN 0.480 nan 8.190 nan 0.000 0.486 224 S N -0.133 115.558 115.700 -0.014 0.000 2.436 224 S HA -0.113 4.518 4.470 0.268 0.000 0.228 224 S C 1.841 176.302 174.600 -0.231 0.000 1.014 224 S CA 1.489 59.670 58.200 -0.032 0.000 0.950 224 S CB -0.033 63.159 63.200 -0.014 0.000 0.784 224 S HN 0.551 nan 8.310 nan 0.000 0.504 225 K N -0.356 119.792 120.400 -0.419 0.000 2.225 225 K HA 0.213 4.694 4.320 0.268 0.000 0.204 225 K C 1.454 177.414 176.600 -1.066 0.000 1.047 225 K CA 0.280 56.172 56.287 -0.659 0.000 0.970 225 K CB -0.075 32.070 32.500 -0.591 0.000 0.939 225 K HN 0.400 nan 8.250 nan 0.000 0.472 226 Y N 0.206 120.035 120.300 -0.784 0.000 2.490 226 Y HA 0.048 4.759 4.550 0.268 0.000 0.285 226 Y C 0.016 175.523 175.900 -0.656 0.000 1.117 226 Y CA 0.581 58.139 58.100 -0.903 0.000 1.262 226 Y CB 0.357 37.769 38.460 -1.747 0.000 1.043 226 Y HN 0.211 nan 8.280 nan 0.000 0.553 227 H N -3.494 115.522 119.070 -0.089 0.000 2.899 227 H HA -0.240 4.477 4.556 0.268 0.000 0.282 227 H C 0.413 175.884 175.328 0.238 0.000 1.198 227 H CA 0.778 56.865 56.048 0.065 0.000 1.140 227 H CB -1.911 27.892 29.762 0.068 0.000 1.317 227 H HN 0.489 nan 8.280 nan 0.000 0.375 228 W N 0.091 121.558 121.300 0.278 0.000 2.436 228 W HA 0.197 5.018 4.660 0.268 0.000 0.284 228 W C 1.389 178.018 176.519 0.182 0.000 1.225 228 W CA 0.560 58.048 57.345 0.238 0.000 1.271 228 W CB 0.077 29.726 29.460 0.314 0.000 1.114 228 W HN 0.166 nan 8.180 nan 0.000 0.559 229 M N -0.936 118.900 119.600 0.394 0.000 2.667 229 M HA 0.316 4.957 4.480 0.268 0.000 0.286 229 M C 0.126 176.538 176.300 0.186 0.000 1.270 229 M CA -0.417 55.031 55.300 0.246 0.000 0.826 229 M CB 2.399 35.136 32.600 0.228 0.000 1.743 229 M HN -0.343 nan 8.290 nan 0.000 0.460 230 T N -3.386 111.245 114.554 0.127 0.000 2.949 230 T HA 0.515 5.026 4.350 0.268 0.000 0.287 230 T C -2.508 172.237 174.700 0.074 0.000 1.034 230 T CA -1.869 60.289 62.100 0.097 0.000 1.018 230 T CB 1.489 70.400 68.868 0.071 0.000 1.135 230 T HN 0.290 nan 8.240 nan 0.000 0.532 231 P HA -0.079 nan 4.420 nan 0.000 0.219 231 P C 1.527 178.843 177.300 0.026 0.000 1.146 231 P CA 1.110 64.234 63.100 0.040 0.000 0.808 231 P CB -0.031 31.687 31.700 0.030 0.000 0.779 232 S N -3.317 112.398 115.700 0.025 0.000 2.558 232 S HA 0.041 4.672 4.470 0.268 0.000 0.217 232 S C 0.860 175.467 174.600 0.012 0.000 0.975 232 S CA 0.016 58.225 58.200 0.015 0.000 0.912 232 S CB -1.334 61.874 63.200 0.012 0.000 0.776 232 S HN -0.007 nan 8.310 nan 0.000 0.526 233 T N 4.718 119.285 114.554 0.021 0.000 2.902 233 T HA 0.339 4.850 4.350 0.268 0.000 0.301 233 T C 0.149 174.842 174.700 -0.011 0.000 1.012 233 T CA 0.011 62.118 62.100 0.012 0.000 1.151 233 T CB 0.151 69.038 68.868 0.033 0.000 0.946 233 T HN 0.811 nan 8.240 nan 0.000 0.542 234 N N 1.273 119.962 118.700 -0.018 0.000 3.278 234 N HA 0.502 5.403 4.740 0.268 0.000 0.307 234 N C 1.406 176.907 175.510 -0.015 0.000 1.551 234 N CA -0.504 52.531 53.050 -0.024 0.000 0.794 234 N CB 0.076 38.559 38.487 -0.006 0.000 1.770 234 N HN 0.356 nan 8.380 nan 0.000 0.612 235 G N -0.358 108.448 108.800 0.010 0.000 2.446 235 G HA2 -0.273 3.848 3.960 0.268 0.000 0.217 235 G HA3 -0.273 3.848 3.960 0.268 0.000 0.217 235 G C 1.299 176.221 174.900 0.036 0.000 1.168 235 G CA 1.503 46.634 45.100 0.051 0.000 0.771 235 G HN 0.604 nan 8.290 nan 0.000 0.551 236 S N 0.170 115.878 115.700 0.014 0.000 2.359 236 S HA -0.075 4.556 4.470 0.268 0.000 0.224 236 S C 2.428 177.003 174.600 -0.042 0.000 1.035 236 S CA 1.236 59.431 58.200 -0.009 0.000 1.018 236 S CB -0.287 62.907 63.200 -0.010 0.000 0.876 236 S HN 0.375 nan 8.310 nan 0.000 0.448 237 I N 1.466 122.013 120.570 -0.038 0.000 2.252 237 I HA -0.130 4.201 4.170 0.268 0.000 0.245 237 I C 2.823 178.886 176.117 -0.090 0.000 1.102 237 I CA 1.077 62.348 61.300 -0.049 0.000 1.385 237 I CB -0.593 37.391 38.000 -0.027 0.000 1.064 237 I HN 0.372 nan 8.210 nan 0.000 0.414 238 A N 0.854 123.610 122.820 -0.107 0.000 1.902 238 A HA -0.269 4.211 4.320 0.268 0.000 0.217 238 A C 2.406 179.679 177.584 -0.517 0.000 1.181 238 A CA 2.002 53.918 52.037 -0.201 0.000 0.623 238 A CB -0.554 18.410 19.000 -0.061 0.000 0.818 238 A HN 0.356 nan 8.150 nan 0.000 0.443 239 K N -0.363 119.703 120.400 -0.556 0.000 2.026 239 K HA -0.091 4.390 4.320 0.268 0.000 0.208 239 K C 2.183 178.613 176.600 -0.283 0.000 1.048 239 K CA 1.251 57.147 56.287 -0.653 0.000 0.929 239 K CB -0.359 32.007 32.500 -0.224 0.000 0.713 239 K HN 0.353 nan 8.250 nan 0.000 0.439 240 A N 1.622 124.345 122.820 -0.162 0.000 1.908 240 A HA -0.189 4.292 4.320 0.268 0.000 0.218 240 A C 1.908 179.443 177.584 -0.083 0.000 1.181 240 A CA 1.735 53.717 52.037 -0.091 0.000 0.627 240 A CB -0.484 18.477 19.000 -0.064 0.000 0.818 240 A HN 0.384 nan 8.150 nan 0.000 0.445 241 E N -1.055 119.091 120.200 -0.090 0.000 2.110 241 E HA -0.169 4.342 4.350 0.268 0.000 0.193 241 E C 1.776 178.351 176.600 -0.042 0.000 0.988 241 E CA 1.058 57.424 56.400 -0.055 0.000 0.804 241 E CB -0.495 29.183 29.700 -0.037 0.000 0.745 241 E HN 0.738 nan 8.360 nan 0.000 0.458 242 F N 1.359 121.176 119.950 -0.222 0.000 2.146 242 F HA -0.120 4.568 4.527 0.268 0.000 0.298 242 F C 2.179 177.919 175.800 -0.100 0.000 1.096 242 F CA 1.008 58.911 58.000 -0.162 0.000 1.275 242 F CB -0.042 38.796 39.000 -0.270 0.000 1.008 242 F HN -0.089 nan 8.300 nan 0.000 0.480 243 L N -0.205 120.985 121.223 -0.055 0.000 2.265 243 L HA -0.143 4.358 4.340 0.268 0.000 0.215 243 L C 2.382 179.176 176.870 -0.128 0.000 1.117 243 L CA 0.920 55.706 54.840 -0.089 0.000 0.782 243 L CB -0.979 41.065 42.059 -0.026 0.000 0.914 243 L HN 0.238 nan 8.230 nan 0.000 0.441 244 A N -0.481 122.268 122.820 -0.118 0.000 2.251 244 A HA 0.329 4.809 4.320 0.268 0.000 0.209 244 A C 1.717 179.230 177.584 -0.118 0.000 1.187 244 A CA 0.627 52.606 52.037 -0.096 0.000 0.823 244 A CB -0.253 18.708 19.000 -0.065 0.000 0.846 244 A HN 0.476 nan 8.150 nan 0.000 0.486 245 G N -0.172 108.513 108.800 -0.192 0.000 2.160 245 G HA2 -0.300 3.821 3.960 0.268 0.000 0.251 245 G HA3 -0.300 3.821 3.960 0.268 0.000 0.251 245 G C 0.840 175.673 174.900 -0.111 0.000 1.008 245 G CA 0.879 45.863 45.100 -0.193 0.000 0.724 245 G HN 0.555 nan 8.290 nan 0.000 0.514 246 K N -0.556 119.795 120.400 -0.082 0.000 2.166 246 K HA 0.281 4.762 4.320 0.268 0.000 0.201 246 K C 1.477 178.086 176.600 0.015 0.000 1.052 246 K CA 1.261 57.534 56.287 -0.023 0.000 0.969 246 K CB 0.226 32.716 32.500 -0.016 0.000 0.761 246 K HN 0.774 nan 8.250 nan 0.000 0.459 247 I N -3.283 117.305 120.570 0.029 0.000 2.603 247 I HA 0.421 4.752 4.170 0.268 0.000 0.300 247 I C 0.755 176.972 176.117 0.166 0.000 1.017 247 I CA -0.858 60.506 61.300 0.107 0.000 1.098 247 I CB 2.055 40.135 38.000 0.133 0.000 1.279 247 I HN -0.085 nan 8.210 nan 0.000 0.437 248 G N 5.697 114.608 108.800 0.184 0.000 2.494 248 G HA2 0.194 4.315 3.960 0.268 0.000 0.216 248 G HA3 0.194 4.315 3.960 0.268 0.000 0.216 248 G C 0.563 175.703 174.900 0.400 0.000 1.140 248 G CA 0.047 45.277 45.100 0.216 0.000 0.801 248 G HN 0.672 nan 8.290 nan 0.000 0.536 249 M N -1.137 118.673 119.600 0.351 0.000 2.464 249 M HA 0.725 5.366 4.480 0.268 0.000 0.308 249 M C -1.505 175.053 176.300 0.429 0.000 1.127 249 M CA -1.280 54.242 55.300 0.371 0.000 0.913 249 M CB 2.659 35.355 32.600 0.160 0.000 1.689 249 M HN -0.031 nan 8.290 nan 0.000 0.445 250 Y N 0.783 121.124 120.300 0.068 0.000 2.521 250 Y HA 0.627 5.338 4.550 0.268 0.000 0.332 250 Y C -2.320 173.531 175.900 -0.082 0.000 1.121 250 Y CA -1.230 56.804 58.100 -0.109 0.000 1.037 250 Y CB 1.576 39.815 38.460 -0.368 0.000 1.330 250 Y HN 0.611 nan 8.280 nan 0.000 0.452 251 V N 5.491 125.156 119.914 -0.415 0.000 2.432 251 V HA 0.713 4.994 4.120 0.268 0.000 0.275 251 V C -0.010 175.611 176.094 -0.788 0.000 1.043 251 V CA 0.373 62.407 62.300 -0.443 0.000 0.925 251 V CB 0.555 32.242 31.823 -0.226 0.000 0.985 251 V HN 0.866 nan 8.190 nan 0.000 0.466 252 S N 2.775 118.188 115.700 -0.478 0.000 3.003 252 S HA 0.895 5.525 4.470 0.268 0.000 0.313 252 S C -0.326 174.039 174.600 -0.391 0.000 1.230 252 S CA 0.160 58.048 58.200 -0.519 0.000 0.977 252 S CB 1.562 64.037 63.200 -1.208 0.000 1.340 252 S HN 1.080 nan 8.310 nan 0.000 0.608 253 G N 0.229 108.236 108.800 -1.323 0.000 2.788 253 G HA2 0.567 4.687 3.960 0.268 0.000 0.293 253 G HA3 0.567 4.687 3.960 0.268 0.000 0.293 253 G C -2.795 171.298 174.900 -1.345 0.000 1.392 253 G CA -0.922 43.278 45.100 -1.500 0.000 0.810 253 G HN 0.404 nan 8.290 nan 0.000 0.508 254 P HA -0.043 nan 4.420 nan 0.000 0.226 254 P C 1.133 178.331 177.300 -0.170 0.000 1.146 254 P CA 1.119 64.086 63.100 -0.222 0.000 0.773 254 P CB -0.026 31.694 31.700 0.033 0.000 0.772 255 W N -1.252 120.078 121.300 0.050 0.000 2.611 255 W HA 0.031 4.850 4.660 0.265 0.000 0.251 255 W C 0.603 177.115 176.519 -0.013 0.000 1.265 255 W CA 0.599 57.968 57.345 0.040 0.000 1.295 255 W CB -1.432 28.073 29.460 0.075 0.000 1.129 255 W HN -0.123 nan 8.180 nan 0.000 0.630 256 D N -0.054 120.203 120.400 -0.237 0.000 2.379 256 D HA -0.012 4.789 4.640 0.268 0.000 0.208 256 D C 1.878 178.039 176.300 -0.232 0.000 1.065 256 D CA 0.878 54.774 54.000 -0.173 0.000 0.848 256 D CB -0.060 40.562 40.800 -0.296 0.000 0.949 256 D HN 0.011 nan 8.370 nan 0.000 0.509 257 T N 0.585 114.992 114.554 -0.244 0.000 2.624 257 T HA -0.239 4.272 4.350 0.268 0.000 0.268 257 T C 2.049 176.683 174.700 -0.110 0.000 1.041 257 T CA 1.822 63.794 62.100 -0.214 0.000 1.159 257 T CB -0.253 68.572 68.868 -0.073 0.000 0.863 257 T HN 0.215 nan 8.240 nan 0.000 0.434 258 A N 2.185 124.984 122.820 -0.035 0.000 1.873 258 A HA -0.219 4.262 4.320 0.268 0.000 0.218 258 A C 2.159 179.742 177.584 -0.002 0.000 1.193 258 A CA 2.055 54.093 52.037 0.002 0.000 0.629 258 A CB -0.813 18.201 19.000 0.023 0.000 0.826 258 A HN 0.422 nan 8.150 nan 0.000 0.447 259 D N -0.198 120.197 120.400 -0.008 0.000 2.144 259 D HA -0.091 4.710 4.640 0.268 0.000 0.200 259 D C 1.898 178.197 176.300 -0.001 0.000 0.978 259 D CA 1.109 55.110 54.000 0.002 0.000 0.833 259 D CB -0.324 40.485 40.800 0.015 0.000 0.961 259 D HN 0.549 nan 8.370 nan 0.000 0.470 260 I N 1.180 121.727 120.570 -0.038 0.000 2.252 260 I HA -0.219 4.112 4.170 0.268 0.000 0.245 260 I C 2.204 178.343 176.117 0.036 0.000 1.102 260 I CA 1.093 62.384 61.300 -0.016 0.000 1.385 260 I CB -0.185 37.698 38.000 -0.195 0.000 1.064 260 I HN -0.030 nan 8.210 nan 0.000 0.414 261 E N 0.758 120.983 120.200 0.041 0.000 2.106 261 E HA -0.249 4.262 4.350 0.268 0.000 0.192 261 E C 2.108 178.746 176.600 0.064 0.000 0.984 261 E CA 0.846 57.312 56.400 0.111 0.000 0.806 261 E CB -0.081 29.693 29.700 0.123 0.000 0.750 261 E HN 0.376 nan 8.360 nan 0.000 0.458 262 K N 1.054 121.476 120.400 0.036 0.000 2.097 262 K HA -0.085 4.396 4.320 0.268 0.000 0.206 262 K C 1.877 178.486 176.600 0.014 0.000 1.049 262 K CA 1.143 57.443 56.287 0.022 0.000 0.933 262 K CB -0.035 32.474 32.500 0.014 0.000 0.717 262 K HN 0.059 nan 8.250 nan 0.000 0.442 263 A N 1.050 123.877 122.820 0.012 0.000 2.235 263 A HA 0.022 4.503 4.320 0.268 0.000 0.208 263 A C 0.055 177.635 177.584 -0.007 0.000 1.172 263 A CA 0.566 52.599 52.037 -0.006 0.000 0.786 263 A CB -0.267 18.720 19.000 -0.021 0.000 0.804 263 A HN 0.447 nan 8.150 nan 0.000 0.479 264 K N -0.659 119.754 120.400 0.020 0.000 3.096 264 K HA -0.132 4.349 4.320 0.268 0.000 0.266 264 K C -0.639 175.973 176.600 0.020 0.000 1.043 264 K CA 0.557 56.859 56.287 0.025 0.000 0.758 264 K CB -1.537 30.966 32.500 0.005 0.000 1.260 264 K HN 0.411 nan 8.250 nan 0.000 0.481 265 I N 1.500 122.100 120.570 0.049 0.000 2.352 265 I HA 0.027 4.358 4.170 0.268 0.000 0.290 265 I C 0.790 176.990 176.117 0.138 0.000 1.036 265 I CA -0.305 61.014 61.300 0.031 0.000 1.336 265 I CB 1.019 39.001 38.000 -0.029 0.000 1.407 265 I HN 0.068 nan 8.210 nan 0.000 0.497 266 D N 8.035 128.458 120.400 0.038 0.000 2.498 266 D HA 0.092 4.893 4.640 0.268 0.000 0.229 266 D C -0.214 176.071 176.300 -0.025 0.000 1.188 266 D CA -0.193 53.798 54.000 -0.015 0.000 1.028 266 D CB -0.398 40.370 40.800 -0.052 0.000 1.087 266 D HN 0.264 nan 8.370 nan 0.000 0.510 267 F N 0.822 120.743 119.950 -0.050 0.000 2.378 267 F HA 0.817 5.504 4.527 0.267 0.000 0.325 267 F C 0.426 176.056 175.800 -0.284 0.000 1.097 267 F CA -0.878 57.074 58.000 -0.080 0.000 1.079 267 F CB 1.141 40.239 39.000 0.164 0.000 1.240 267 F HN 0.103 nan 8.300 nan 0.000 0.519 268 G N 0.680 109.109 108.800 -0.619 0.000 2.658 268 G HA2 0.641 4.762 3.960 0.268 0.000 0.292 268 G HA3 0.641 4.762 3.960 0.268 0.000 0.292 268 G C -2.152 172.460 174.900 -0.479 0.000 1.320 268 G CA -1.094 43.490 45.100 -0.859 0.000 0.933 268 G HN 0.750 nan 8.290 nan 0.000 0.476 269 V N -0.367 119.460 119.914 -0.146 0.000 2.709 269 V HA 0.827 5.108 4.120 0.268 0.000 0.308 269 V C -0.087 176.079 176.094 0.121 0.000 1.062 269 V CA -0.580 61.626 62.300 -0.157 0.000 0.901 269 V CB 1.789 33.409 31.823 -0.339 0.000 1.003 269 V HN 0.949 nan 8.190 nan 0.000 0.425 270 T N 4.860 119.467 114.554 0.088 0.000 2.868 270 T HA 0.605 5.116 4.350 0.268 0.000 0.306 270 T C -2.962 171.743 174.700 0.009 0.000 1.224 270 T CA -1.521 60.614 62.100 0.059 0.000 1.012 270 T CB 2.546 71.407 68.868 -0.010 0.000 1.221 270 T HN 0.420 nan 8.240 nan 0.000 0.499 271 P HA 0.243 nan 4.420 nan 0.000 0.273 271 P C -0.731 176.608 177.300 0.065 0.000 1.250 271 P CA -0.312 62.837 63.100 0.081 0.000 0.793 271 P CB 0.351 32.105 31.700 0.089 0.000 1.011 272 W N 2.232 123.505 121.300 -0.045 0.000 2.170 272 W HA 0.114 4.934 4.660 0.267 0.000 0.342 272 W C -1.434 174.995 176.519 -0.150 0.000 1.294 272 W CA -0.508 56.764 57.345 -0.122 0.000 1.246 272 W CB -0.866 28.527 29.460 -0.111 0.000 1.156 272 W HN 0.347 nan 8.180 nan 0.000 0.572 273 P HA 0.107 nan 4.420 nan 0.000 0.276 273 P C -0.211 177.097 177.300 0.014 0.000 1.261 273 P CA -0.259 62.819 63.100 -0.036 0.000 0.800 273 P CB 0.571 32.177 31.700 -0.157 0.000 1.066 274 T N -0.844 113.681 114.554 -0.049 0.000 2.856 274 T HA 0.322 4.832 4.350 0.268 0.000 0.306 274 T C 0.805 175.491 174.700 -0.024 0.000 1.062 274 T CA -0.516 61.483 62.100 -0.169 0.000 1.083 274 T CB -0.048 68.638 68.868 -0.303 0.000 0.984 274 T HN 0.195 nan 8.240 nan 0.000 0.542 275 L N 1.821 122.940 121.223 -0.173 0.000 2.472 275 L HA 0.330 4.831 4.340 0.268 0.000 0.256 275 L C -1.297 175.358 176.870 -0.359 0.000 1.111 275 L CA -2.614 52.050 54.840 -0.293 0.000 0.800 275 L CB 0.511 42.338 42.059 -0.388 0.000 1.286 275 L HN 0.406 nan 8.230 nan 0.000 0.479 276 P HA -0.146 nan 4.420 nan 0.000 0.219 276 P C 0.529 177.689 177.300 -0.232 0.000 1.146 276 P CA 1.358 64.192 63.100 -0.444 0.000 0.808 276 P CB -0.147 31.253 31.700 -0.500 0.000 0.779 277 N N -1.993 116.499 118.700 -0.347 0.000 2.461 277 N HA 0.052 4.953 4.740 0.268 0.000 0.188 277 N C 1.190 176.529 175.510 -0.284 0.000 1.134 277 N CA 0.561 53.407 53.050 -0.340 0.000 0.878 277 N CB -0.466 37.662 38.487 -0.600 0.000 0.972 277 N HN 0.044 nan 8.380 nan 0.000 0.456 278 G N 0.530 109.177 108.800 -0.256 0.000 2.179 278 G HA2 -0.321 3.800 3.960 0.268 0.000 0.260 278 G HA3 -0.321 3.800 3.960 0.268 0.000 0.260 278 G C -0.113 174.605 174.900 -0.303 0.000 0.977 278 G CA 0.303 45.270 45.100 -0.220 0.000 0.641 278 G HN 0.440 nan 8.290 nan 0.000 0.533 279 K N 0.387 120.570 120.400 -0.361 0.000 2.090 279 K HA 0.508 4.989 4.320 0.268 0.000 0.249 279 K C 0.184 176.521 176.600 -0.439 0.000 0.995 279 K CA -0.936 55.128 56.287 -0.372 0.000 0.914 279 K CB 0.677 32.976 32.500 -0.336 0.000 1.057 279 K HN 0.298 nan 8.250 nan 0.000 0.462 280 H N 0.355 119.208 119.070 -0.362 0.000 2.652 280 H HA 0.118 4.835 4.556 0.269 0.000 0.349 280 H C 0.016 175.105 175.328 -0.398 0.000 1.099 280 H CA -0.168 55.594 56.048 -0.476 0.000 1.417 280 H CB 1.202 30.366 29.762 -0.996 0.000 1.457 280 H HN 0.681 nan 8.280 nan 0.000 0.568 281 A N 2.248 124.928 122.820 -0.234 0.000 2.386 281 A HA 0.227 4.708 4.320 0.268 0.000 0.248 281 A C 0.595 177.989 177.584 -0.316 0.000 1.082 281 A CA -0.146 51.672 52.037 -0.366 0.000 0.789 281 A CB 0.011 18.700 19.000 -0.517 0.000 1.025 281 A HN 0.781 nan 8.150 nan 0.000 0.490 282 T N 0.692 115.018 114.554 -0.380 0.000 3.378 282 T HA 0.521 5.032 4.350 0.268 0.000 0.359 282 T C -2.511 172.046 174.700 -0.237 0.000 1.815 282 T CA -1.662 60.305 62.100 -0.222 0.000 1.509 282 T CB 0.417 69.180 68.868 -0.174 0.000 1.049 282 T HN 0.491 nan 8.240 nan 0.000 0.705 283 P HA 0.228 nan 4.420 nan 0.000 0.270 283 P C -0.297 177.015 177.300 0.020 0.000 1.223 283 P CA -0.547 62.487 63.100 -0.108 0.000 0.785 283 P CB 0.630 32.377 31.700 0.079 0.000 0.923 284 F N 0.596 120.573 119.950 0.045 0.000 2.450 284 F HA 0.163 4.852 4.527 0.269 0.000 0.339 284 F C 1.037 176.922 175.800 0.143 0.000 1.146 284 F CA 0.061 58.093 58.000 0.052 0.000 1.267 284 F CB -0.010 38.962 39.000 -0.046 0.000 1.178 284 F HN 0.112 nan 8.300 nan 0.000 0.585 285 L N 2.267 123.754 121.223 0.440 0.000 2.272 285 L HA 0.732 5.233 4.340 0.268 0.000 0.289 285 L C -0.201 176.928 176.870 0.431 0.000 1.032 285 L CA -0.098 54.965 54.840 0.372 0.000 0.810 285 L CB 0.831 43.047 42.059 0.263 0.000 1.205 285 L HN 0.542 nan 8.230 nan 0.000 0.422 286 G N 4.458 113.526 108.800 0.446 0.000 2.452 286 G HA2 0.615 4.736 3.960 0.268 0.000 0.324 286 G HA3 0.615 4.736 3.960 0.268 0.000 0.324 286 G C -1.611 173.508 174.900 0.364 0.000 1.214 286 G CA -0.519 44.846 45.100 0.442 0.000 0.947 286 G HN 0.508 nan 8.290 nan 0.000 0.478 287 V N 3.754 123.921 119.914 0.422 0.000 2.409 287 V HA 0.323 4.603 4.120 0.268 0.000 0.291 287 V C -0.278 175.907 176.094 0.151 0.000 1.020 287 V CA -0.939 61.471 62.300 0.182 0.000 0.848 287 V CB 1.440 33.237 31.823 -0.044 0.000 0.990 287 V HN 0.542 nan 8.190 nan 0.000 0.430 288 I N 4.937 125.555 120.570 0.080 0.000 2.395 288 I HA 0.421 4.752 4.170 0.268 0.000 0.289 288 I C 0.732 176.821 176.117 -0.046 0.000 1.023 288 I CA 0.408 61.698 61.300 -0.016 0.000 1.350 288 I CB 1.405 39.383 38.000 -0.037 0.000 1.409 288 I HN 0.831 nan 8.210 nan 0.000 0.507 289 T N 2.694 117.209 114.554 -0.066 0.000 2.926 289 T HA 0.915 5.426 4.350 0.268 0.000 0.289 289 T C -0.596 174.061 174.700 -0.071 0.000 1.054 289 T CA -0.855 61.239 62.100 -0.011 0.000 1.015 289 T CB 2.414 71.349 68.868 0.112 0.000 1.167 289 T HN 0.712 nan 8.240 nan 0.000 0.526 290 A N 1.323 124.166 122.820 0.040 0.000 2.393 290 A HA 0.897 5.378 4.320 0.268 0.000 0.306 290 A C -0.953 176.731 177.584 0.166 0.000 1.050 290 A CA -1.005 51.033 52.037 0.001 0.000 0.724 290 A CB 0.825 19.880 19.000 0.092 0.000 1.248 290 A HN 1.313 nan 8.150 nan 0.000 0.424 291 F N -0.101 119.807 119.950 -0.069 0.000 2.789 291 F HA 0.826 5.513 4.527 0.267 0.000 0.319 291 F C -1.387 174.176 175.800 -0.395 0.000 1.168 291 F CA -1.338 56.580 58.000 -0.138 0.000 0.934 291 F CB 0.975 39.974 39.000 -0.002 0.000 1.375 291 F HN 0.364 nan 8.300 nan 0.000 0.480 292 V N 1.878 121.684 119.914 -0.180 0.000 2.555 292 V HA 0.355 4.636 4.120 0.268 0.000 0.302 292 V C -0.535 175.586 176.094 0.045 0.000 1.038 292 V CA -0.874 61.207 62.300 -0.365 0.000 0.887 292 V CB 1.464 32.718 31.823 -0.949 0.000 0.991 292 V HN 0.806 nan 8.190 nan 0.000 0.434 293 N N 2.917 121.617 118.700 0.001 0.000 2.468 293 N HA 0.031 4.932 4.740 0.268 0.000 0.265 293 N C 0.895 176.457 175.510 0.086 0.000 1.199 293 N CA 0.026 53.156 53.050 0.133 0.000 0.928 293 N CB 1.219 39.740 38.487 0.056 0.000 1.059 293 N HN 0.684 nan 8.380 nan 0.000 0.467 294 K N 3.090 123.567 120.400 0.129 0.000 2.211 294 K HA -0.195 4.286 4.320 0.268 0.000 0.204 294 K C 1.234 177.869 176.600 0.058 0.000 1.047 294 K CA 1.793 58.145 56.287 0.108 0.000 0.935 294 K CB 0.031 32.597 32.500 0.111 0.000 0.728 294 K HN 0.800 nan 8.250 nan 0.000 0.452 295 E N -0.814 119.401 120.200 0.025 0.000 2.489 295 E HA 0.032 4.543 4.350 0.268 0.000 0.193 295 E C 0.105 176.696 176.600 -0.015 0.000 1.057 295 E CA -0.076 56.322 56.400 -0.003 0.000 0.866 295 E CB 0.116 29.796 29.700 -0.033 0.000 0.916 295 E HN 0.062 nan 8.360 nan 0.000 0.500 296 S N 0.640 116.327 115.700 -0.022 0.000 2.549 296 S HA 0.012 4.643 4.470 0.268 0.000 0.286 296 S C 0.917 175.510 174.600 -0.011 0.000 1.314 296 S CA -0.497 57.679 58.200 -0.040 0.000 1.062 296 S CB 0.619 63.773 63.200 -0.076 0.000 0.865 296 S HN 0.145 nan 8.310 nan 0.000 0.498 297 K N 2.293 122.687 120.400 -0.009 0.000 2.366 297 K HA 0.014 4.494 4.320 0.268 0.000 0.198 297 K C 1.075 177.691 176.600 0.025 0.000 1.044 297 K CA 0.683 56.977 56.287 0.011 0.000 0.973 297 K CB -0.383 32.122 32.500 0.009 0.000 0.767 297 K HN 0.790 nan 8.250 nan 0.000 0.475 298 T N -0.901 113.664 114.554 0.019 0.000 3.444 298 T HA 0.241 4.752 4.350 0.268 0.000 0.265 298 T C 0.878 175.601 174.700 0.038 0.000 1.537 298 T CA -0.653 61.472 62.100 0.043 0.000 1.530 298 T CB 0.825 69.726 68.868 0.055 0.000 0.958 298 T HN -0.129 nan 8.240 nan 0.000 0.684 299 Q N 1.412 121.248 119.800 0.059 0.000 2.077 299 Q HA -0.144 4.357 4.340 0.268 0.000 0.206 299 Q C 2.498 178.608 176.000 0.183 0.000 0.989 299 Q CA 1.956 57.812 55.803 0.089 0.000 0.853 299 Q CB -0.672 28.172 28.738 0.177 0.000 0.907 299 Q HN 0.826 nan 8.270 nan 0.000 0.418 300 A N 1.288 124.229 122.820 0.202 0.000 1.877 300 A HA -0.087 4.394 4.320 0.268 0.000 0.216 300 A C 2.394 180.119 177.584 0.234 0.000 1.186 300 A CA 2.001 54.182 52.037 0.241 0.000 0.620 300 A CB -0.734 18.376 19.000 0.183 0.000 0.822 300 A HN 0.393 nan 8.150 nan 0.000 0.443 301 A N 0.019 122.955 122.820 0.193 0.000 1.902 301 A HA -0.171 4.310 4.320 0.268 0.000 0.217 301 A C 1.765 179.406 177.584 0.095 0.000 1.181 301 A CA 1.863 54.049 52.037 0.249 0.000 0.623 301 A CB -0.613 18.548 19.000 0.268 0.000 0.818 301 A HN 0.470 nan 8.150 nan 0.000 0.443 302 D N -0.902 119.469 120.400 -0.048 0.000 2.104 302 D HA -0.196 4.605 4.640 0.268 0.000 0.194 302 D C 1.696 177.816 176.300 -0.300 0.000 0.994 302 D CA 1.253 55.088 54.000 -0.274 0.000 0.830 302 D CB -0.505 40.066 40.800 -0.381 0.000 0.959 302 D HN 0.760 nan 8.370 nan 0.000 0.452 303 W N 1.021 122.308 121.300 -0.021 0.000 2.402 303 W HA -0.102 4.677 4.660 0.198 0.000 0.286 303 W C 2.863 179.378 176.519 -0.006 0.000 1.221 303 W CA 0.875 58.219 57.345 -0.001 0.000 1.257 303 W CB -0.303 29.180 29.460 0.038 0.000 1.120 303 W HN -0.094 nan 8.180 nan 0.000 0.551 304 S N 0.447 116.283 115.700 0.227 0.000 2.368 304 S HA -0.193 4.438 4.470 0.268 0.000 0.224 304 S C 1.879 176.457 174.600 -0.036 0.000 1.029 304 S CA 1.451 59.795 58.200 0.239 0.000 0.988 304 S CB -0.497 62.958 63.200 0.424 0.000 0.838 304 S HN 0.174 nan 8.310 nan 0.000 0.462 305 L N 1.742 122.632 121.223 -0.555 0.000 2.046 305 L HA 0.050 4.551 4.340 0.268 0.000 0.208 305 L C 2.296 178.888 176.870 -0.464 0.000 1.077 305 L CA 1.634 55.773 54.840 -1.167 0.000 0.747 305 L CB -0.920 40.273 42.059 -1.444 0.000 0.896 305 L HN 0.218 nan 8.230 nan 0.000 0.432 306 V N -0.322 119.456 119.914 -0.227 0.000 2.343 306 V HA -0.336 3.944 4.120 0.268 0.000 0.247 306 V C 2.601 178.761 176.094 0.110 0.000 1.051 306 V CA 2.038 64.331 62.300 -0.012 0.000 1.036 306 V CB -0.636 31.232 31.823 0.076 0.000 0.654 306 V HN 0.574 nan 8.190 nan 0.000 0.451 307 Q N -0.453 119.428 119.800 0.135 0.000 2.124 307 Q HA -0.173 4.328 4.340 0.268 0.000 0.202 307 Q C 2.404 178.482 176.000 0.130 0.000 0.977 307 Q CA 1.731 57.634 55.803 0.166 0.000 0.850 307 Q CB -0.370 28.478 28.738 0.183 0.000 0.901 307 Q HN 0.692 nan 8.270 nan 0.000 0.429 308 A N 0.675 123.540 122.820 0.074 0.000 1.930 308 A HA -0.110 4.371 4.320 0.268 0.000 0.217 308 A C 1.933 179.558 177.584 0.067 0.000 1.175 308 A CA 0.949 53.038 52.037 0.087 0.000 0.627 308 A CB -0.457 18.602 19.000 0.099 0.000 0.815 308 A HN 0.291 nan 8.150 nan 0.000 0.443 309 L N -0.131 121.123 121.223 0.052 0.000 2.478 309 L HA -0.028 4.473 4.340 0.268 0.000 0.223 309 L C 1.843 178.925 176.870 0.353 0.000 1.140 309 L CA 1.405 56.324 54.840 0.132 0.000 0.842 309 L CB -0.187 41.899 42.059 0.046 0.000 0.953 309 L HN 0.622 nan 8.230 nan 0.000 0.452 310 T N -5.034 109.690 114.554 0.283 0.000 3.145 310 T HA 0.147 4.657 4.350 0.268 0.000 0.281 310 T C 0.731 175.560 174.700 0.215 0.000 1.003 310 T CA -0.072 62.224 62.100 0.325 0.000 0.901 310 T CB 0.015 69.072 68.868 0.315 0.000 1.112 310 T HN 0.177 nan 8.240 nan 0.000 0.535 311 S N 0.858 116.640 115.700 0.138 0.000 2.596 311 S HA 0.615 5.246 4.470 0.268 0.000 0.260 311 S C 1.906 176.534 174.600 0.047 0.000 1.336 311 S CA -0.197 58.056 58.200 0.089 0.000 0.993 311 S CB 0.668 63.907 63.200 0.066 0.000 0.923 311 S HN 0.472 nan 8.310 nan 0.000 0.567 312 A N 0.350 123.185 122.820 0.025 0.000 1.940 312 A HA -0.153 4.328 4.320 0.268 0.000 0.219 312 A C 2.333 179.899 177.584 -0.029 0.000 1.176 312 A CA 1.827 53.860 52.037 -0.005 0.000 0.631 312 A CB -1.225 17.763 19.000 -0.020 0.000 0.814 312 A HN 0.958 nan 8.150 nan 0.000 0.446 313 Q N -0.650 119.133 119.800 -0.029 0.000 2.084 313 Q HA -0.114 4.387 4.340 0.268 0.000 0.202 313 Q C 2.190 178.118 176.000 -0.121 0.000 0.978 313 Q CA 1.517 57.291 55.803 -0.048 0.000 0.844 313 Q CB -0.332 28.392 28.738 -0.023 0.000 0.898 313 Q HN 0.616 nan 8.270 nan 0.000 0.426 314 A N 0.582 123.301 122.820 -0.167 0.000 1.902 314 A HA -0.228 4.253 4.320 0.268 0.000 0.217 314 A C 1.929 179.083 177.584 -0.718 0.000 1.181 314 A CA 1.579 53.349 52.037 -0.444 0.000 0.623 314 A CB -0.537 18.286 19.000 -0.295 0.000 0.818 314 A HN 0.518 nan 8.150 nan 0.000 0.443 315 Q N -0.764 118.879 119.800 -0.263 0.000 2.167 315 Q HA -0.207 4.294 4.340 0.268 0.000 0.202 315 Q C 2.244 178.256 176.000 0.020 0.000 0.970 315 Q CA 1.488 57.276 55.803 -0.026 0.000 0.855 315 Q CB -0.171 28.631 28.738 0.105 0.000 0.911 315 Q HN 0.771 nan 8.270 nan 0.000 0.438 316 Q N 0.017 119.798 119.800 -0.031 0.000 2.079 316 Q HA -0.121 4.380 4.340 0.268 0.000 0.200 316 Q C 2.049 178.102 176.000 0.088 0.000 0.974 316 Q CA 1.238 57.067 55.803 0.044 0.000 0.840 316 Q CB -0.009 28.731 28.738 0.003 0.000 0.898 316 Q HN 0.431 nan 8.270 nan 0.000 0.430 317 M N -0.837 118.736 119.600 -0.046 0.000 2.099 317 M HA -0.173 4.468 4.480 0.268 0.000 0.262 317 M C 1.767 178.137 176.300 0.118 0.000 1.067 317 M CA 1.646 56.936 55.300 -0.018 0.000 1.124 317 M CB -0.417 32.107 32.600 -0.127 0.000 1.353 317 M HN 0.269 nan 8.290 nan 0.000 0.410 318 Y N -0.960 119.431 120.300 0.153 0.000 2.207 318 Y HA -0.294 4.412 4.550 0.261 0.000 0.287 318 Y C 2.420 178.418 175.900 0.164 0.000 1.156 318 Y CA 0.795 58.994 58.100 0.165 0.000 1.182 318 Y CB -0.444 38.147 38.460 0.217 0.000 0.979 318 Y HN 0.162 nan 8.280 nan 0.000 0.521 319 F N 1.220 121.298 119.950 0.214 0.000 2.113 319 F HA -0.158 4.528 4.527 0.265 0.000 0.297 319 F C 2.631 178.502 175.800 0.119 0.000 1.103 319 F CA 1.492 59.578 58.000 0.143 0.000 1.248 319 F CB -0.450 38.596 39.000 0.078 0.000 0.999 319 F HN -0.200 nan 8.300 nan 0.000 0.475 320 R N 0.230 120.748 120.500 0.029 0.000 2.105 320 R HA -0.174 4.326 4.340 0.268 0.000 0.239 320 R C 1.314 177.557 176.300 -0.095 0.000 1.135 320 R CA 2.181 58.242 56.100 -0.066 0.000 0.967 320 R CB -0.480 29.861 30.300 0.068 0.000 0.861 320 R HN 0.303 nan 8.270 nan 0.000 0.442 321 D N -1.314 119.083 120.400 -0.005 0.000 2.354 321 D HA -0.006 4.795 4.640 0.268 0.000 0.209 321 D C 1.095 177.404 176.300 0.016 0.000 1.015 321 D CA 1.017 55.030 54.000 0.022 0.000 0.867 321 D CB 0.926 41.773 40.800 0.079 0.000 0.933 321 D HN 0.364 nan 8.370 nan 0.000 0.520 322 S N -1.171 114.525 115.700 -0.007 0.000 2.733 322 S HA -0.002 4.629 4.470 0.268 0.000 0.270 322 S C 0.635 175.217 174.600 -0.029 0.000 1.062 322 S CA -0.290 57.919 58.200 0.015 0.000 1.256 322 S CB 0.939 64.193 63.200 0.089 0.000 1.187 322 S HN -0.137 nan 8.310 nan 0.000 0.666 323 Q N 0.004 119.684 119.800 -0.199 0.000 2.465 323 Q HA -0.181 4.320 4.340 0.268 0.000 0.248 323 Q C -0.176 175.908 176.000 0.139 0.000 0.819 323 Q CA 1.103 56.733 55.803 -0.289 0.000 1.219 323 Q CB -2.019 26.672 28.738 -0.077 0.000 1.472 323 Q HN 0.817 nan 8.270 nan 0.000 0.630 324 Q N 0.883 120.809 119.800 0.210 0.000 2.289 324 Q HA 0.228 4.729 4.340 0.268 0.000 0.273 324 Q C 0.052 176.282 176.000 0.384 0.000 1.029 324 Q CA 0.045 56.016 55.803 0.281 0.000 0.896 324 Q CB 0.450 29.349 28.738 0.267 0.000 1.182 324 Q HN 0.151 nan 8.270 nan 0.000 0.385 325 I N 7.668 128.384 120.570 0.242 0.000 2.533 325 I HA 0.134 4.464 4.170 0.268 0.000 0.284 325 I C -1.991 174.163 176.117 0.063 0.000 1.109 325 I CA -2.339 59.017 61.300 0.093 0.000 1.412 325 I CB 0.214 38.066 38.000 -0.246 0.000 1.396 325 I HN 0.575 nan 8.210 nan 0.000 0.543 326 P HA 0.101 nan 4.420 nan 0.000 0.269 326 P C 0.284 177.633 177.300 0.081 0.000 1.209 326 P CA -0.085 63.059 63.100 0.074 0.000 0.776 326 P CB 0.822 32.517 31.700 -0.009 0.000 0.876 327 A N 3.666 126.588 122.820 0.170 0.000 1.970 327 A HA 0.008 4.489 4.320 0.268 0.000 0.216 327 A C 0.963 178.708 177.584 0.270 0.000 1.170 327 A CA 0.721 52.911 52.037 0.255 0.000 0.645 327 A CB -0.855 18.338 19.000 0.321 0.000 0.816 327 A HN 0.490 nan 8.150 nan 0.000 0.447 328 L N 1.070 122.368 121.223 0.125 0.000 2.410 328 L HA 0.078 4.579 4.340 0.268 0.000 0.273 328 L C 1.153 177.974 176.870 -0.081 0.000 1.144 328 L CA -0.414 54.359 54.840 -0.112 0.000 0.863 328 L CB 0.840 42.822 42.059 -0.128 0.000 1.140 328 L HN 0.372 nan 8.230 nan 0.000 0.463 329 L N 2.108 123.271 121.223 -0.100 0.000 2.083 329 L HA -0.223 4.278 4.340 0.268 0.000 0.209 329 L C 2.629 179.452 176.870 -0.079 0.000 1.083 329 L CA 1.488 56.303 54.840 -0.042 0.000 0.752 329 L CB -0.478 41.569 42.059 -0.019 0.000 0.899 329 L HN 0.917 nan 8.230 nan 0.000 0.433 330 S N -0.559 115.077 115.700 -0.106 0.000 2.383 330 S HA -0.140 4.491 4.470 0.268 0.000 0.229 330 S C 1.849 176.378 174.600 -0.118 0.000 1.030 330 S CA 1.325 59.466 58.200 -0.099 0.000 1.002 330 S CB -0.802 62.342 63.200 -0.093 0.000 0.829 330 S HN 0.210 nan 8.310 nan 0.000 0.467 331 V N 1.902 121.739 119.914 -0.129 0.000 2.591 331 V HA -0.091 4.189 4.120 0.268 0.000 0.249 331 V C 2.792 178.719 176.094 -0.277 0.000 1.053 331 V CA 1.602 63.803 62.300 -0.165 0.000 1.068 331 V CB -0.972 30.777 31.823 -0.122 0.000 0.689 331 V HN 0.507 nan 8.190 nan 0.000 0.462 332 Q N 0.020 119.658 119.800 -0.270 0.000 2.170 332 Q HA -0.137 4.364 4.340 0.268 0.000 0.203 332 Q C 2.259 177.964 176.000 -0.492 0.000 0.976 332 Q CA 1.185 56.712 55.803 -0.461 0.000 0.858 332 Q CB -0.138 28.472 28.738 -0.213 0.000 0.907 332 Q HN 0.593 nan 8.270 nan 0.000 0.433 333 R N 0.855 121.201 120.500 -0.256 0.000 2.313 333 R HA 0.036 4.537 4.340 0.268 0.000 0.199 333 R C 0.877 177.071 176.300 -0.177 0.000 0.958 333 R CA 0.161 56.155 56.100 -0.177 0.000 1.047 333 R CB 0.089 30.336 30.300 -0.088 0.000 0.955 333 R HN 0.122 nan 8.270 nan 0.000 0.481 334 S N 0.327 115.892 115.700 -0.225 0.000 2.579 334 S HA -0.015 4.616 4.470 0.268 0.000 0.275 334 S C 1.476 175.971 174.600 -0.175 0.000 1.345 334 S CA -0.175 57.919 58.200 -0.176 0.000 1.031 334 S CB 1.661 64.752 63.200 -0.182 0.000 0.892 334 S HN 0.251 nan 8.310 nan 0.000 0.529 335 S N 2.571 118.212 115.700 -0.099 0.000 2.383 335 S HA -0.144 4.486 4.470 0.268 0.000 0.229 335 S C 2.034 176.601 174.600 -0.054 0.000 1.030 335 S CA 0.839 59.002 58.200 -0.061 0.000 1.002 335 S CB -1.310 61.877 63.200 -0.022 0.000 0.829 335 S HN 1.172 nan 8.310 nan 0.000 0.467 336 A N 1.455 124.244 122.820 -0.051 0.000 1.908 336 A HA 0.038 4.519 4.320 0.268 0.000 0.218 336 A C 2.445 179.999 177.584 -0.049 0.000 1.181 336 A CA 1.828 53.889 52.037 0.039 0.000 0.627 336 A CB -1.083 17.991 19.000 0.123 0.000 0.818 336 A HN 0.476 nan 8.150 nan 0.000 0.445 337 V N -0.319 119.325 119.914 -0.450 0.000 2.346 337 V HA -0.194 4.087 4.120 0.268 0.000 0.244 337 V C 2.641 178.471 176.094 -0.440 0.000 1.037 337 V CA 1.742 63.555 62.300 -0.811 0.000 1.029 337 V CB -0.749 30.395 31.823 -1.132 0.000 0.663 337 V HN 0.513 nan 8.190 nan 0.000 0.454 338 Q N 0.692 120.272 119.800 -0.367 0.000 2.181 338 Q HA -0.170 4.331 4.340 0.268 0.000 0.205 338 Q C 2.419 178.496 176.000 0.127 0.000 0.980 338 Q CA 2.049 57.803 55.803 -0.080 0.000 0.862 338 Q CB -0.486 28.223 28.738 -0.048 0.000 0.905 338 Q HN 0.797 nan 8.270 nan 0.000 0.429 339 S N -0.481 115.266 115.700 0.078 0.000 2.575 339 S HA 0.053 4.684 4.470 0.268 0.000 0.215 339 S C 0.887 175.583 174.600 0.159 0.000 0.966 339 S CA -0.016 58.252 58.200 0.114 0.000 0.911 339 S CB 0.001 63.248 63.200 0.077 0.000 0.780 339 S HN 0.234 nan 8.310 nan 0.000 0.514 340 S N 1.496 117.336 115.700 0.234 0.000 2.584 340 S HA 0.462 5.093 4.470 0.268 0.000 0.273 340 S C -2.068 172.683 174.600 0.251 0.000 1.311 340 S CA -1.142 57.228 58.200 0.283 0.000 1.034 340 S CB 1.043 64.550 63.200 0.512 0.000 0.939 340 S HN 0.005 nan 8.310 nan 0.000 0.513 341 P HA -0.014 nan 4.420 nan 0.000 0.217 341 P C 1.408 178.800 177.300 0.153 0.000 1.150 341 P CA 1.146 64.313 63.100 0.112 0.000 0.832 341 P CB -0.177 31.528 31.700 0.007 0.000 0.787 342 T N -0.862 113.824 114.554 0.219 0.000 2.708 342 T HA -0.164 4.347 4.350 0.268 0.000 0.266 342 T C 1.446 176.339 174.700 0.323 0.000 1.037 342 T CA 1.119 63.367 62.100 0.248 0.000 1.146 342 T CB -0.973 68.081 68.868 0.309 0.000 0.865 342 T HN 0.021 nan 8.240 nan 0.000 0.435 343 F N 1.975 122.062 119.950 0.229 0.000 2.234 343 F HA 0.092 4.781 4.527 0.269 0.000 0.299 343 F C 2.236 178.180 175.800 0.239 0.000 1.087 343 F CA 0.983 59.114 58.000 0.218 0.000 1.340 343 F CB -0.199 38.872 39.000 0.117 0.000 1.031 343 F HN -0.032 nan 8.300 nan 0.000 0.500 344 K N 0.300 120.797 120.400 0.161 0.000 2.032 344 K HA -0.184 4.297 4.320 0.268 0.000 0.209 344 K C 2.243 178.841 176.600 -0.003 0.000 1.048 344 K CA 1.411 57.724 56.287 0.044 0.000 0.927 344 K CB -0.450 32.109 32.500 0.098 0.000 0.712 344 K HN 0.277 nan 8.250 nan 0.000 0.441 345 A N 0.658 123.514 122.820 0.061 0.000 1.902 345 A HA -0.156 4.324 4.320 0.268 0.000 0.217 345 A C 2.010 179.634 177.584 0.066 0.000 1.181 345 A CA 1.383 53.458 52.037 0.063 0.000 0.623 345 A CB -0.821 18.223 19.000 0.073 0.000 0.818 345 A HN 0.544 nan 8.150 nan 0.000 0.443 346 F N 0.161 120.070 119.950 -0.068 0.000 2.069 346 F HA -0.149 4.541 4.527 0.271 0.000 0.298 346 F C 2.248 177.934 175.800 -0.191 0.000 1.113 346 F CA 2.093 60.047 58.000 -0.078 0.000 1.214 346 F CB -0.436 38.533 39.000 -0.051 0.000 0.978 346 F HN 0.055 nan 8.300 nan 0.000 0.474 347 V N 0.528 120.213 119.914 -0.382 0.000 2.626 347 V HA -0.229 4.052 4.120 0.268 0.000 0.252 347 V C 1.932 177.854 176.094 -0.287 0.000 1.067 347 V CA 2.322 64.343 62.300 -0.465 0.000 1.081 347 V CB -0.455 31.025 31.823 -0.571 0.000 0.686 347 V HN 0.492 nan 8.190 nan 0.000 0.468 348 E N -0.940 119.153 120.200 -0.177 0.000 2.216 348 E HA -0.150 4.361 4.350 0.268 0.000 0.192 348 E C 2.054 178.639 176.600 -0.026 0.000 0.988 348 E CA 0.899 57.253 56.400 -0.076 0.000 0.834 348 E CB 0.019 29.709 29.700 -0.017 0.000 0.772 348 E HN 0.683 nan 8.360 nan 0.000 0.479 349 Q N 0.016 119.780 119.800 -0.061 0.000 2.396 349 Q HA 0.033 4.534 4.340 0.268 0.000 0.209 349 Q C 1.972 177.918 176.000 -0.089 0.000 0.906 349 Q CA -0.117 55.710 55.803 0.041 0.000 0.927 349 Q CB 0.243 29.020 28.738 0.064 0.000 1.069 349 Q HN 0.137 nan 8.270 nan 0.000 0.523 350 L N 2.320 123.337 121.223 -0.342 0.000 2.021 350 L HA -0.252 4.248 4.340 0.268 0.000 0.215 350 L C 2.336 179.035 176.870 -0.284 0.000 1.074 350 L CA 2.056 56.641 54.840 -0.426 0.000 0.760 350 L CB -0.341 41.355 42.059 -0.605 0.000 0.889 350 L HN 0.191 nan 8.230 nan 0.000 0.433 351 R N -2.439 117.837 120.500 -0.373 0.000 2.285 351 R HA -0.150 4.351 4.340 0.268 0.000 0.213 351 R C 1.382 177.383 176.300 -0.497 0.000 1.068 351 R CA 1.569 57.399 56.100 -0.450 0.000 1.004 351 R CB -0.687 29.271 30.300 -0.569 0.000 0.873 351 R HN 0.461 nan 8.270 nan 0.000 0.467 352 Y N 0.640 120.856 120.300 -0.140 0.000 2.458 352 Y HA 0.398 5.108 4.550 0.268 0.000 0.254 352 Y C 1.216 177.073 175.900 -0.072 0.000 1.120 352 Y CA -0.299 57.733 58.100 -0.113 0.000 1.282 352 Y CB 0.462 38.836 38.460 -0.142 0.000 1.109 352 Y HN 0.108 nan 8.280 nan 0.000 0.526 353 A N 1.012 123.863 122.820 0.051 0.000 2.425 353 A HA 0.452 4.933 4.320 0.268 0.000 0.249 353 A C -0.356 177.288 177.584 0.100 0.000 1.084 353 A CA -0.190 51.891 52.037 0.074 0.000 0.781 353 A CB 0.170 19.204 19.000 0.057 0.000 1.019 353 A HN 0.027 nan 8.150 nan 0.000 0.490 354 V N 4.920 124.934 119.914 0.167 0.000 2.384 354 V HA 0.299 4.580 4.120 0.268 0.000 0.287 354 V C -2.311 173.977 176.094 0.322 0.000 1.020 354 V CA -1.594 60.834 62.300 0.214 0.000 0.850 354 V CB 1.466 33.436 31.823 0.245 0.000 0.987 354 V HN 0.763 nan 8.190 nan 0.000 0.436 355 P HA 0.128 nan 4.420 nan 0.000 0.265 355 P C 0.037 177.505 177.300 0.280 0.000 1.193 355 P CA 0.147 63.397 63.100 0.251 0.000 0.765 355 P CB 0.366 32.146 31.700 0.134 0.000 0.823 356 M N 5.491 125.241 119.600 0.249 0.000 2.248 356 M HA 0.122 4.763 4.480 0.268 0.000 0.345 356 M C -1.983 174.326 176.300 0.014 0.000 1.243 356 M CA -1.149 54.063 55.300 -0.146 0.000 1.090 356 M CB -0.093 32.269 32.600 -0.396 0.000 1.683 356 M HN 0.159 nan 8.290 nan 0.000 0.450 357 P HA 0.055 nan 4.420 nan 0.000 0.271 357 P C -0.364 176.911 177.300 -0.041 0.000 1.218 357 P CA -0.053 63.068 63.100 0.035 0.000 0.780 357 P CB 0.434 32.235 31.700 0.168 0.000 0.901 358 N N 2.143 120.834 118.700 -0.014 0.000 2.177 358 N HA 0.042 4.942 4.740 0.268 0.000 0.218 358 N C 0.264 175.705 175.510 -0.115 0.000 1.182 358 N CA -0.159 52.848 53.050 -0.072 0.000 0.882 358 N CB -0.510 37.990 38.487 0.022 0.000 1.052 358 N HN 0.365 nan 8.380 nan 0.000 0.519 359 I N -2.141 118.358 120.570 -0.118 0.000 2.779 359 I HA 0.316 4.647 4.170 0.268 0.000 0.285 359 I C -1.540 174.478 176.117 -0.165 0.000 1.134 359 I CA -1.706 59.494 61.300 -0.166 0.000 1.398 359 I CB 0.473 38.323 38.000 -0.251 0.000 1.404 359 I HN -0.325 nan 8.210 nan 0.000 0.587 360 P HA -0.198 nan 4.420 nan 0.000 0.217 360 P C 1.166 178.406 177.300 -0.101 0.000 1.148 360 P CA 1.549 64.571 63.100 -0.129 0.000 0.828 360 P CB 0.035 31.668 31.700 -0.113 0.000 0.783 361 Q N -2.000 117.721 119.800 -0.133 0.000 2.364 361 Q HA -0.129 4.372 4.340 0.268 0.000 0.209 361 Q C 1.998 178.028 176.000 0.050 0.000 0.977 361 Q CA 1.070 56.831 55.803 -0.069 0.000 0.885 361 Q CB -0.782 27.838 28.738 -0.196 0.000 0.941 361 Q HN 0.191 nan 8.270 nan 0.000 0.464 362 M N 0.055 119.655 119.600 0.000 0.000 2.279 362 M HA -0.148 4.493 4.480 0.268 0.000 0.264 362 M C 1.267 177.375 176.300 -0.320 0.000 1.062 362 M CA 1.516 56.727 55.300 -0.149 0.000 1.099 362 M CB 0.100 32.564 32.600 -0.226 0.000 1.394 362 M HN 0.037 nan 8.290 nan 0.000 0.426 363 Q N -0.535 119.218 119.800 -0.078 0.000 2.230 363 Q HA 0.074 4.575 4.340 0.268 0.000 0.202 363 Q C 2.135 178.182 176.000 0.078 0.000 0.963 363 Q CA 1.494 57.349 55.803 0.086 0.000 0.866 363 Q CB -0.805 27.991 28.738 0.097 0.000 0.931 363 Q HN 0.652 nan 8.270 nan 0.000 0.452 364 A N 0.263 123.097 122.820 0.023 0.000 1.968 364 A HA -0.066 4.415 4.320 0.268 0.000 0.217 364 A C 2.382 179.992 177.584 0.043 0.000 1.169 364 A CA 1.022 53.087 52.037 0.047 0.000 0.638 364 A CB -0.351 18.671 19.000 0.037 0.000 0.812 364 A HN 0.188 nan 8.150 nan 0.000 0.446 365 V N -1.802 118.069 119.914 -0.073 0.000 2.307 365 V HA -0.280 4.001 4.120 0.268 0.000 0.245 365 V C 2.267 178.431 176.094 0.117 0.000 1.045 365 V CA 1.724 63.948 62.300 -0.126 0.000 1.024 365 V CB -1.147 30.390 31.823 -0.477 0.000 0.651 365 V HN 0.824 nan 8.190 nan 0.000 0.449 366 W N -0.099 121.267 121.300 0.109 0.000 2.363 366 W HA -0.177 4.644 4.660 0.267 0.000 0.296 366 W C 2.579 179.163 176.519 0.108 0.000 1.212 366 W CA 0.662 58.071 57.345 0.106 0.000 1.260 366 W CB -0.267 29.223 29.460 0.050 0.000 1.131 366 W HN 0.229 nan 8.180 nan 0.000 0.530 367 Q N -0.339 119.655 119.800 0.322 0.000 2.378 367 Q HA -0.000 4.501 4.340 0.268 0.000 0.205 367 Q C 2.124 178.235 176.000 0.185 0.000 0.954 367 Q CA 1.043 56.973 55.803 0.213 0.000 0.901 367 Q CB -0.047 28.788 28.738 0.161 0.000 0.981 367 Q HN 0.281 nan 8.270 nan 0.000 0.483 368 A N 0.705 123.672 122.820 0.246 0.000 2.252 368 A HA 0.045 4.526 4.320 0.268 0.000 0.213 368 A C 1.873 179.583 177.584 0.211 0.000 1.188 368 A CA -0.151 52.047 52.037 0.269 0.000 0.863 368 A CB -0.275 18.934 19.000 0.348 0.000 0.893 368 A HN 0.441 nan 8.150 nan 0.000 0.495 369 M N 0.191 119.906 119.600 0.192 0.000 2.632 369 M HA -0.049 4.592 4.480 0.268 0.000 0.256 369 M C 1.605 177.771 176.300 -0.223 0.000 1.080 369 M CA 1.681 56.861 55.300 -0.199 0.000 1.084 369 M CB -0.794 31.888 32.600 0.137 0.000 1.439 369 M HN 0.328 nan 8.290 nan 0.000 0.509 370 S N 1.230 116.882 115.700 -0.080 0.000 2.440 370 S HA -0.159 4.472 4.470 0.268 0.000 0.238 370 S C 1.809 176.328 174.600 -0.134 0.000 1.010 370 S CA 1.173 59.332 58.200 -0.068 0.000 0.972 370 S CB -1.071 62.120 63.200 -0.014 0.000 0.774 370 S HN 0.746 nan 8.310 nan 0.000 0.501 371 I N 0.988 121.425 120.570 -0.221 0.000 2.614 371 I HA -0.082 4.249 4.170 0.268 0.000 0.258 371 I C 1.926 177.864 176.117 -0.299 0.000 1.189 371 I CA 0.914 62.073 61.300 -0.236 0.000 1.462 371 I CB -0.121 37.733 38.000 -0.243 0.000 1.092 371 I HN 0.319 nan 8.210 nan 0.000 0.442 372 L N 0.350 121.337 121.223 -0.395 0.000 2.127 372 L HA -0.244 4.257 4.340 0.268 0.000 0.211 372 L C 2.545 179.316 176.870 -0.166 0.000 1.089 372 L CA 1.114 55.755 54.840 -0.333 0.000 0.757 372 L CB -0.713 41.181 42.059 -0.275 0.000 0.899 372 L HN 0.347 nan 8.230 nan 0.000 0.434 373 Q N 0.698 120.425 119.800 -0.121 0.000 2.084 373 Q HA -0.181 4.319 4.340 0.268 0.000 0.202 373 Q C 1.932 177.897 176.000 -0.058 0.000 0.978 373 Q CA 1.711 57.476 55.803 -0.064 0.000 0.844 373 Q CB -0.119 28.591 28.738 -0.046 0.000 0.898 373 Q HN 0.441 nan 8.270 nan 0.000 0.426 374 N N -0.151 118.502 118.700 -0.078 0.000 2.188 374 N HA -0.095 4.806 4.740 0.268 0.000 0.184 374 N C 1.790 177.263 175.510 -0.060 0.000 1.018 374 N CA 1.414 54.428 53.050 -0.061 0.000 0.858 374 N CB -0.119 38.329 38.487 -0.065 0.000 0.989 374 N HN 0.373 nan 8.380 nan 0.000 0.426 375 I N 1.157 121.670 120.570 -0.095 0.000 2.202 375 I HA -0.167 4.164 4.170 0.268 0.000 0.242 375 I C 1.994 178.094 176.117 -0.029 0.000 1.091 375 I CA 0.938 62.190 61.300 -0.080 0.000 1.368 375 I CB -0.176 37.732 38.000 -0.154 0.000 1.058 375 I HN -0.013 nan 8.210 nan 0.000 0.410 376 I N 0.816 121.374 120.570 -0.019 0.000 2.614 376 I HA -0.195 4.136 4.170 0.268 0.000 0.258 376 I C 2.438 178.569 176.117 0.024 0.000 1.189 376 I CA 0.901 62.216 61.300 0.024 0.000 1.462 376 I CB -0.287 37.736 38.000 0.039 0.000 1.092 376 I HN 0.164 nan 8.210 nan 0.000 0.442 377 A N 0.108 122.931 122.820 0.005 0.000 2.178 377 A HA 0.322 4.803 4.320 0.268 0.000 0.211 377 A C 1.928 179.517 177.584 0.008 0.000 1.157 377 A CA 0.751 52.794 52.037 0.010 0.000 0.780 377 A CB -0.362 18.638 19.000 0.000 0.000 0.828 377 A HN 0.503 nan 8.150 nan 0.000 0.476 378 G N -0.654 108.147 108.800 0.003 0.000 2.159 378 G HA2 -0.298 3.823 3.960 0.268 0.000 0.256 378 G HA3 -0.298 3.823 3.960 0.268 0.000 0.256 378 G C 0.846 175.744 174.900 -0.003 0.000 0.977 378 G CA 0.915 46.017 45.100 0.002 0.000 0.652 378 G HN 0.422 nan 8.290 nan 0.000 0.531 379 K N -0.710 119.685 120.400 -0.009 0.000 2.288 379 K HA 0.473 4.954 4.320 0.268 0.000 0.201 379 K C 0.961 177.553 176.600 -0.013 0.000 1.048 379 K CA 1.114 57.395 56.287 -0.010 0.000 0.956 379 K CB 0.444 32.936 32.500 -0.013 0.000 0.746 379 K HN 0.825 nan 8.250 nan 0.000 0.461 380 V N 0.023 119.925 119.914 -0.019 0.000 2.971 380 V HA 0.351 4.632 4.120 0.268 0.000 0.309 380 V C -1.003 175.081 176.094 -0.018 0.000 1.130 380 V CA -0.951 61.337 62.300 -0.020 0.000 0.964 380 V CB 2.124 33.929 31.823 -0.030 0.000 1.029 380 V HN 0.250 nan 8.190 nan 0.000 0.427 381 S N 5.426 121.121 115.700 -0.008 0.000 2.584 381 S HA 0.372 5.003 4.470 0.268 0.000 0.270 381 S C -1.915 172.687 174.600 0.003 0.000 1.346 381 S CA -0.278 57.922 58.200 0.001 0.000 1.018 381 S CB 1.037 64.241 63.200 0.006 0.000 0.899 381 S HN 0.673 nan 8.310 nan 0.000 0.542 382 P HA -0.065 nan 4.420 nan 0.000 0.216 382 P C 1.075 178.432 177.300 0.095 0.000 1.150 382 P CA 1.184 64.325 63.100 0.069 0.000 0.837 382 P CB 0.033 31.794 31.700 0.102 0.000 0.786 383 E N -0.665 119.574 120.200 0.064 0.000 2.031 383 E HA -0.220 4.291 4.350 0.268 0.000 0.193 383 E C 2.142 178.772 176.600 0.051 0.000 0.994 383 E CA 1.217 57.654 56.400 0.061 0.000 0.800 383 E CB -0.983 28.738 29.700 0.035 0.000 0.752 383 E HN 0.149 nan 8.360 nan 0.000 0.447 384 Q N 0.114 119.931 119.800 0.029 0.000 2.119 384 Q HA -0.001 4.500 4.340 0.268 0.000 0.201 384 Q C 2.069 178.078 176.000 0.015 0.000 0.972 384 Q CA 1.804 57.619 55.803 0.020 0.000 0.847 384 Q CB -0.720 28.024 28.738 0.010 0.000 0.903 384 Q HN 0.305 nan 8.270 nan 0.000 0.433 385 G N -0.125 108.669 108.800 -0.010 0.000 2.422 385 G HA2 -0.185 3.935 3.960 0.268 0.000 0.218 385 G HA3 -0.185 3.935 3.960 0.268 0.000 0.218 385 G C 1.462 176.347 174.900 -0.025 0.000 1.146 385 G CA 0.902 45.968 45.100 -0.056 0.000 0.769 385 G HN 0.506 nan 8.290 nan 0.000 0.547 386 A N 0.920 123.755 122.820 0.025 0.000 1.877 386 A HA -0.002 4.479 4.320 0.268 0.000 0.216 386 A C 2.308 179.985 177.584 0.154 0.000 1.186 386 A CA 1.944 54.082 52.037 0.168 0.000 0.620 386 A CB -0.356 18.836 19.000 0.321 0.000 0.822 386 A HN 0.367 nan 8.150 nan 0.000 0.443 387 K N -0.437 120.018 120.400 0.092 0.000 2.026 387 K HA -0.157 4.324 4.320 0.268 0.000 0.208 387 K C 1.526 178.165 176.600 0.065 0.000 1.048 387 K CA 1.565 57.888 56.287 0.061 0.000 0.929 387 K CB -0.295 32.230 32.500 0.041 0.000 0.713 387 K HN 0.380 nan 8.250 nan 0.000 0.439 388 D N 0.296 120.740 120.400 0.073 0.000 2.178 388 D HA -0.142 4.659 4.640 0.268 0.000 0.202 388 D C 1.583 177.970 176.300 0.145 0.000 0.974 388 D CA 0.668 54.715 54.000 0.077 0.000 0.841 388 D CB -0.193 40.637 40.800 0.050 0.000 0.953 388 D HN 0.043 nan 8.370 nan 0.000 0.478 389 F N 1.586 121.515 119.950 -0.036 0.000 2.102 389 F HA -0.175 4.512 4.527 0.268 0.000 0.298 389 F C 2.103 177.892 175.800 -0.018 0.000 1.105 389 F CA 0.818 58.795 58.000 -0.037 0.000 1.239 389 F CB -0.686 38.270 39.000 -0.073 0.000 0.991 389 F HN -0.192 nan 8.300 nan 0.000 0.474 390 V N 0.626 120.511 119.914 -0.047 0.000 2.358 390 V HA -0.296 3.985 4.120 0.268 0.000 0.246 390 V C 2.408 178.461 176.094 -0.068 0.000 1.047 390 V CA 2.094 64.290 62.300 -0.173 0.000 1.035 390 V CB -0.813 30.936 31.823 -0.123 0.000 0.658 390 V HN 0.370 nan 8.190 nan 0.000 0.452 391 Q N -0.069 119.729 119.800 -0.003 0.000 2.124 391 Q HA -0.199 4.301 4.340 0.268 0.000 0.202 391 Q C 2.180 178.192 176.000 0.021 0.000 0.977 391 Q CA 1.551 57.361 55.803 0.011 0.000 0.850 391 Q CB -0.264 28.488 28.738 0.023 0.000 0.901 391 Q HN 0.630 nan 8.270 nan 0.000 0.429 392 N N 0.721 119.451 118.700 0.049 0.000 2.188 392 N HA -0.089 4.812 4.740 0.268 0.000 0.184 392 N C 1.761 177.300 175.510 0.047 0.000 1.018 392 N CA 0.951 54.040 53.050 0.065 0.000 0.858 392 N CB -0.140 38.416 38.487 0.116 0.000 0.989 392 N HN 0.259 nan 8.380 nan 0.000 0.426 393 I N 1.342 121.916 120.570 0.007 0.000 2.226 393 I HA -0.257 4.074 4.170 0.268 0.000 0.245 393 I C 1.924 178.042 176.117 0.001 0.000 1.100 393 I CA 1.093 62.378 61.300 -0.025 0.000 1.374 393 I CB -0.239 37.667 38.000 -0.156 0.000 1.057 393 I HN 0.124 nan 8.210 nan 0.000 0.413 394 Q N 0.615 120.412 119.800 -0.005 0.000 2.439 394 Q HA -0.175 4.326 4.340 0.268 0.000 0.211 394 Q C 1.915 177.922 176.000 0.011 0.000 0.978 394 Q CA 0.900 56.708 55.803 0.008 0.000 0.897 394 Q CB -0.052 28.688 28.738 0.003 0.000 0.956 394 Q HN 0.470 nan 8.270 nan 0.000 0.483 395 K N 0.064 120.474 120.400 0.016 0.000 2.283 395 K HA -0.005 4.476 4.320 0.268 0.000 0.202 395 K C 0.963 177.573 176.600 0.016 0.000 1.048 395 K CA 0.498 56.795 56.287 0.017 0.000 0.948 395 K CB -0.039 32.475 32.500 0.025 0.000 0.742 395 K HN 0.300 nan 8.250 nan 0.000 0.458 396 G N 1.377 110.187 108.800 0.018 0.000 2.698 396 G HA2 -0.277 3.844 3.960 0.268 0.000 0.233 396 G HA3 -0.277 3.844 3.960 0.268 0.000 0.233 396 G C -0.526 174.386 174.900 0.020 0.000 1.352 396 G CA -0.578 44.529 45.100 0.013 0.000 0.879 396 G HN 0.160 nan 8.290 nan 0.000 0.567 397 I N 0.394 120.973 120.570 0.014 0.000 2.545 397 I HA 0.342 4.673 4.170 0.268 0.000 0.292 397 I C 0.912 177.038 176.117 0.015 0.000 1.040 397 I CA -0.868 60.445 61.300 0.021 0.000 1.068 397 I CB 1.956 39.972 38.000 0.027 0.000 1.251 397 I HN 0.534 nan 8.210 nan 0.000 0.424 398 M N 4.791 124.402 119.600 0.019 0.000 2.290 398 M HA 0.142 4.783 4.480 0.268 0.000 0.356 398 M C 0.515 176.822 176.300 0.012 0.000 1.448 398 M CA 0.357 55.666 55.300 0.014 0.000 0.993 398 M CB 0.135 32.746 32.600 0.018 0.000 1.934 398 M HN 0.732 nan 8.290 nan 0.000 0.461 399 A N 0.000 122.823 122.820 0.005 0.000 2.254 399 A HA 0.000 4.481 4.320 0.268 0.000 0.244 399 A CA 0.000 52.038 52.037 0.002 0.000 0.836 399 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 399 A HN 0.000 nan 8.150 nan 0.000 0.486