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 3gok_1_A DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDYKV TSQVLGLGIN GKVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDRGX XAFTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETT XXXXXXXXXX XXXYVAPEVL GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFYS NXXXXXSPGM KTRIRMGQYE FPNPEWSEVS DATA SEQUENCE EEVKMLIRNL LKTEPTQRMT ITEFMNHPWI MQSTKVPQTP LHTSRVLKED DATA SEQUENCE KERWE 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.923 175.800 0.206 0.000 0.967 46 F CA 0.000 58.087 58.000 0.144 0.000 1.383 46 F CB 0.000 39.047 39.000 0.078 0.000 1.145 47 H N 3.737 122.754 119.070 -0.088 0.000 2.724 47 H HA 0.597 5.152 4.556 -0.002 0.000 0.278 47 H C -0.408 174.884 175.328 -0.061 0.000 1.159 47 H CA -0.556 55.479 56.048 -0.023 0.000 1.254 47 H CB 0.913 30.654 29.762 -0.035 0.000 1.412 47 H HN 0.312 nan 8.280 nan 0.000 0.488 48 V N 0.724 120.721 119.914 0.138 0.000 2.630 48 V HA 0.610 4.729 4.120 -0.002 0.000 0.305 48 V C -0.122 176.029 176.094 0.095 0.000 1.046 48 V CA -0.986 61.379 62.300 0.108 0.000 0.934 48 V CB 2.189 34.106 31.823 0.157 0.000 1.003 48 V HN 0.346 nan 8.190 nan 0.000 0.451 49 K N 2.320 122.771 120.400 0.085 0.000 2.259 49 K HA 0.528 4.847 4.320 -0.002 0.000 0.249 49 K C 0.080 176.753 176.600 0.122 0.000 0.942 49 K CA -0.278 56.054 56.287 0.075 0.000 0.816 49 K CB 2.126 34.644 32.500 0.030 0.000 1.155 49 K HN 1.071 nan 8.250 nan 0.000 0.428 50 S N 0.033 115.823 115.700 0.150 0.000 2.579 50 S HA 0.322 4.791 4.470 -0.002 0.000 0.275 50 S C 0.686 175.500 174.600 0.356 0.000 1.345 50 S CA -0.465 57.856 58.200 0.202 0.000 1.031 50 S CB 0.837 64.142 63.200 0.175 0.000 0.892 50 S HN 0.629 nan 8.310 nan 0.000 0.529 51 G N 0.308 109.265 108.800 0.262 0.000 2.525 51 G HA2 0.492 4.451 3.960 -0.002 0.000 0.287 51 G HA3 0.492 4.451 3.960 -0.002 0.000 0.287 51 G C -0.828 174.060 174.900 -0.021 0.000 1.350 51 G CA -0.939 44.326 45.100 0.275 0.000 1.039 51 G HN 0.781 nan 8.290 nan 0.000 0.513 52 L N -0.238 120.716 121.223 -0.450 0.000 2.260 52 L HA 0.468 4.807 4.340 -0.002 0.000 0.289 52 L C -0.008 176.553 176.870 -0.515 0.000 1.057 52 L CA -0.614 53.643 54.840 -0.973 0.000 0.811 52 L CB 1.339 42.617 42.059 -1.302 0.000 1.184 52 L HN 0.428 nan 8.230 nan 0.000 0.429 53 Q N 5.264 124.799 119.800 -0.442 0.000 2.360 53 Q HA 0.396 4.735 4.340 -0.002 0.000 0.254 53 Q C -0.946 174.864 176.000 -0.316 0.000 0.975 53 Q CA -0.201 55.428 55.803 -0.290 0.000 0.912 53 Q CB 0.538 29.154 28.738 -0.202 0.000 1.212 53 Q HN 0.623 nan 8.270 nan 0.000 0.452 54 I N 4.302 124.711 120.570 -0.269 0.000 2.452 54 I HA 0.128 4.297 4.170 -0.002 0.000 0.287 54 I C 0.439 176.407 176.117 -0.249 0.000 1.079 54 I CA -0.206 60.938 61.300 -0.258 0.000 1.387 54 I CB 0.535 38.422 38.000 -0.188 0.000 1.404 54 I HN 0.507 nan 8.210 nan 0.000 0.522 55 K N 6.271 126.453 120.400 -0.363 0.000 2.298 55 K HA 0.160 4.479 4.320 -0.002 0.000 0.280 55 K C 0.696 177.184 176.600 -0.187 0.000 1.032 55 K CA -0.481 55.585 56.287 -0.369 0.000 0.958 55 K CB 1.492 33.530 32.500 -0.770 0.000 0.978 55 K HN 0.399 nan 8.250 nan 0.000 0.472 56 K N 1.309 121.662 120.400 -0.078 0.000 2.367 56 K HA 0.011 4.330 4.320 -0.002 0.000 0.195 56 K C 0.559 177.197 176.600 0.063 0.000 1.060 56 K CA 0.174 56.461 56.287 -0.002 0.000 1.022 56 K CB 0.106 32.596 32.500 -0.016 0.000 0.894 56 K HN 0.724 nan 8.250 nan 0.000 0.540 57 N N 1.443 120.193 118.700 0.083 0.000 2.399 57 N HA 0.047 4.786 4.740 -0.002 0.000 0.250 57 N C -0.223 175.395 175.510 0.181 0.000 1.272 57 N CA -0.031 53.087 53.050 0.113 0.000 0.928 57 N CB 0.742 39.289 38.487 0.100 0.000 1.158 57 N HN -0.137 nan 8.380 nan 0.000 0.463 58 A N 1.184 124.070 122.820 0.109 0.000 2.511 58 A HA 0.076 4.395 4.320 -0.002 0.000 0.242 58 A C 1.462 179.059 177.584 0.022 0.000 1.069 58 A CA -0.519 51.558 52.037 0.067 0.000 0.763 58 A CB -0.292 18.730 19.000 0.038 0.000 1.001 58 A HN 0.864 nan 8.150 nan 0.000 0.498 59 I N 2.675 123.172 120.570 -0.123 0.000 2.493 59 I HA -0.183 3.986 4.170 -0.002 0.000 0.254 59 I C 1.879 177.905 176.117 -0.153 0.000 1.160 59 I CA 1.617 62.669 61.300 -0.414 0.000 1.445 59 I CB -0.071 37.530 38.000 -0.665 0.000 1.086 59 I HN 0.826 nan 8.210 nan 0.000 0.433 60 I N -2.236 118.292 120.570 -0.070 0.000 3.083 60 I HA -0.147 4.022 4.170 -0.002 0.000 0.273 60 I C 1.365 177.481 176.117 -0.002 0.000 1.297 60 I CA 0.877 62.168 61.300 -0.014 0.000 1.452 60 I CB -0.713 37.284 38.000 -0.005 0.000 1.078 60 I HN 0.068 nan 8.210 nan 0.000 0.484 61 D N 1.988 122.386 120.400 -0.003 0.000 2.144 61 D HA -0.143 4.496 4.640 -0.002 0.000 0.200 61 D C 1.583 177.863 176.300 -0.033 0.000 0.978 61 D CA 1.327 55.327 54.000 -0.000 0.000 0.833 61 D CB -0.068 40.746 40.800 0.023 0.000 0.961 61 D HN 0.508 nan 8.370 nan 0.000 0.470 62 D N -1.783 118.578 120.400 -0.063 0.000 2.422 62 D HA 0.039 4.678 4.640 -0.002 0.000 0.218 62 D C -0.084 175.957 176.300 -0.432 0.000 1.047 62 D CA 0.276 54.139 54.000 -0.227 0.000 0.885 62 D CB 0.719 41.389 40.800 -0.216 0.000 1.035 62 D HN 0.214 nan 8.370 nan 0.000 0.502 63 Y N 0.321 120.591 120.300 -0.051 0.000 2.512 63 Y HA 0.348 4.897 4.550 -0.002 0.000 0.348 63 Y C 0.074 175.981 175.900 0.012 0.000 0.990 63 Y CA -1.136 56.954 58.100 -0.016 0.000 1.033 63 Y CB 1.909 40.319 38.460 -0.084 0.000 1.259 63 Y HN -0.446 nan 8.280 nan 0.000 0.461 64 K N 1.810 122.360 120.400 0.250 0.000 2.253 64 K HA 0.596 4.915 4.320 -0.002 0.000 0.277 64 K C -1.617 175.113 176.600 0.217 0.000 1.053 64 K CA -0.394 56.014 56.287 0.202 0.000 0.892 64 K CB 0.673 33.304 32.500 0.219 0.000 1.102 64 K HN 0.517 nan 8.250 nan 0.000 0.469 65 V N 5.290 125.276 119.914 0.119 0.000 2.318 65 V HA 0.129 4.248 4.120 -0.002 0.000 0.271 65 V C 0.611 176.752 176.094 0.078 0.000 1.030 65 V CA -0.670 61.666 62.300 0.059 0.000 0.844 65 V CB 0.561 32.372 31.823 -0.020 0.000 1.015 65 V HN 0.995 nan 8.190 nan 0.000 0.460 66 T N 1.664 116.286 114.554 0.113 0.000 2.788 66 T HA 0.237 4.586 4.350 -0.002 0.000 0.280 66 T C 0.899 175.628 174.700 0.049 0.000 0.984 66 T CA 0.133 62.300 62.100 0.112 0.000 0.972 66 T CB 1.414 70.395 68.868 0.189 0.000 1.039 66 T HN 0.738 nan 8.240 nan 0.000 0.530 67 S N -0.801 114.929 115.700 0.050 0.000 2.664 67 S HA 0.190 4.659 4.470 -0.002 0.000 0.245 67 S C 0.337 174.956 174.600 0.032 0.000 1.019 67 S CA -0.682 57.536 58.200 0.029 0.000 0.996 67 S CB -0.392 62.825 63.200 0.028 0.000 0.878 67 S HN 0.845 nan 8.310 nan 0.000 0.493 68 Q N 2.029 121.853 119.800 0.041 0.000 2.281 68 Q HA 0.275 4.614 4.340 -0.002 0.000 0.267 68 Q C -0.838 175.174 176.000 0.019 0.000 1.053 68 Q CA -0.209 55.616 55.803 0.037 0.000 0.905 68 Q CB 0.701 29.471 28.738 0.053 0.000 1.195 68 Q HN 0.337 nan 8.270 nan 0.000 0.398 69 V N 6.976 126.903 119.914 0.022 0.000 2.521 69 V HA -0.038 4.081 4.120 -0.002 0.000 0.286 69 V C 1.051 177.157 176.094 0.019 0.000 1.034 69 V CA 0.425 62.736 62.300 0.018 0.000 1.045 69 V CB 0.863 32.701 31.823 0.024 0.000 0.974 69 V HN 0.878 nan 8.190 nan 0.000 0.480 70 L N 4.345 125.577 121.223 0.014 0.000 2.616 70 L HA 0.512 4.851 4.340 -0.002 0.000 0.229 70 L C 0.902 177.790 176.870 0.029 0.000 1.110 70 L CA 0.549 55.399 54.840 0.017 0.000 0.884 70 L CB 0.351 42.413 42.059 0.004 0.000 1.115 70 L HN 0.852 nan 8.230 nan 0.000 0.481 71 G N -0.072 108.747 108.800 0.031 0.000 2.384 71 G HA2 0.357 4.316 3.960 -0.002 0.000 0.300 71 G HA3 0.357 4.316 3.960 -0.002 0.000 0.300 71 G C -2.067 172.857 174.900 0.040 0.000 1.582 71 G CA -0.743 44.381 45.100 0.039 0.000 0.875 71 G HN -0.172 nan 8.290 nan 0.000 0.628 72 L N 1.759 123.008 121.223 0.042 0.000 2.276 72 L HA 0.667 5.006 4.340 -0.002 0.000 0.286 72 L C 1.119 178.022 176.870 0.055 0.000 1.024 72 L CA 0.083 54.950 54.840 0.045 0.000 0.826 72 L CB 1.513 43.596 42.059 0.039 0.000 1.211 72 L HN 0.862 nan 8.230 nan 0.000 0.422 73 G N 1.953 110.791 108.800 0.064 0.000 2.547 73 G HA2 0.360 4.319 3.960 -0.002 0.000 0.291 73 G HA3 0.360 4.319 3.960 -0.002 0.000 0.291 73 G C 0.947 175.903 174.900 0.094 0.000 1.211 73 G CA -0.297 44.854 45.100 0.084 0.000 0.950 73 G HN 0.739 nan 8.290 nan 0.000 0.504 74 I N -1.761 118.885 120.570 0.128 0.000 2.394 74 I HA 0.023 4.192 4.170 -0.002 0.000 0.251 74 I C 0.806 176.981 176.117 0.098 0.000 1.136 74 I CA 1.099 62.498 61.300 0.163 0.000 1.425 74 I CB -0.195 38.006 38.000 0.335 0.000 1.079 74 I HN 0.525 nan 8.210 nan 0.000 0.425 75 N N 0.491 119.234 118.700 0.071 0.000 2.752 75 N HA 0.544 5.283 4.740 -0.002 0.000 0.260 75 N C -0.177 175.360 175.510 0.046 0.000 1.562 75 N CA -0.187 52.888 53.050 0.042 0.000 0.788 75 N CB 0.975 39.469 38.487 0.013 0.000 1.192 75 N HN 0.517 nan 8.380 nan 0.000 0.503 76 G N 1.722 110.551 108.800 0.048 0.000 2.627 76 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.680 76 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.680 76 G C -1.072 173.854 174.900 0.042 0.000 1.341 76 G CA -1.180 43.945 45.100 0.042 0.000 0.835 76 G HN 0.514 nan 8.290 nan 0.000 0.643 77 K N -0.272 120.148 120.400 0.032 0.000 2.102 77 K HA 0.766 5.085 4.320 -0.002 0.000 0.244 77 K C -0.223 176.388 176.600 0.019 0.000 1.021 77 K CA -0.900 55.404 56.287 0.029 0.000 0.913 77 K CB 1.666 34.181 32.500 0.025 0.000 1.062 77 K HN 0.440 nan 8.250 nan 0.000 0.485 78 V N 2.377 122.302 119.914 0.020 0.000 2.417 78 V HA 0.326 4.445 4.120 -0.002 0.000 0.291 78 V C -0.297 175.793 176.094 -0.007 0.000 1.024 78 V CA -0.851 61.455 62.300 0.010 0.000 0.861 78 V CB 0.903 32.743 31.823 0.028 0.000 0.985 78 V HN 0.573 nan 8.190 nan 0.000 0.436 79 L N 3.123 124.328 121.223 -0.031 0.000 2.322 79 L HA 0.618 4.957 4.340 -0.002 0.000 0.269 79 L C -0.134 176.694 176.870 -0.069 0.000 1.012 79 L CA -0.867 53.949 54.840 -0.041 0.000 0.815 79 L CB 1.695 43.724 42.059 -0.049 0.000 1.295 79 L HN 0.562 nan 8.230 nan 0.000 0.438 80 Q N 2.490 122.242 119.800 -0.079 0.000 2.304 80 Q HA 0.567 4.906 4.340 -0.002 0.000 0.260 80 Q C -0.937 174.922 176.000 -0.235 0.000 0.965 80 Q CA 0.044 55.744 55.803 -0.171 0.000 0.898 80 Q CB 0.964 29.613 28.738 -0.147 0.000 1.196 80 Q HN 0.485 nan 8.270 nan 0.000 0.402 81 I N -0.634 119.722 120.570 -0.358 0.000 3.074 81 I HA 0.704 4.873 4.170 -0.002 0.000 0.310 81 I C -1.379 174.485 176.117 -0.421 0.000 1.153 81 I CA -1.261 59.886 61.300 -0.255 0.000 0.993 81 I CB 1.931 39.861 38.000 -0.116 0.000 1.237 81 I HN 0.466 nan 8.210 nan 0.000 0.443 82 F N 1.196 121.287 119.950 0.235 0.000 2.540 82 F HA 0.406 4.932 4.527 -0.002 0.000 0.317 82 F C 0.103 176.109 175.800 0.345 0.000 1.104 82 F CA -0.591 57.572 58.000 0.271 0.000 0.913 82 F CB 1.800 40.884 39.000 0.141 0.000 1.170 82 F HN 0.541 nan 8.300 nan 0.000 0.450 83 N N 2.720 121.746 118.700 0.544 0.000 2.427 83 N HA 0.033 4.772 4.740 -0.002 0.000 0.269 83 N C 1.074 176.655 175.510 0.120 0.000 1.235 83 N CA 0.051 53.233 53.050 0.220 0.000 0.934 83 N CB 0.648 39.310 38.487 0.290 0.000 1.121 83 N HN 0.604 nan 8.380 nan 0.000 0.480 84 K N 2.405 122.804 120.400 -0.001 0.000 2.044 84 K HA -0.210 4.109 4.320 -0.002 0.000 0.210 84 K C 1.773 178.375 176.600 0.002 0.000 1.049 84 K CA 1.295 57.589 56.287 0.010 0.000 0.927 84 K CB 0.050 32.535 32.500 -0.026 0.000 0.713 84 K HN 0.549 nan 8.250 nan 0.000 0.443 85 R N -0.426 120.057 120.500 -0.029 0.000 2.062 85 R HA -0.076 4.263 4.340 -0.002 0.000 0.229 85 R C 2.079 178.392 176.300 0.022 0.000 1.128 85 R CA 1.491 57.584 56.100 -0.011 0.000 0.960 85 R CB -0.216 30.066 30.300 -0.029 0.000 0.855 85 R HN 0.109 nan 8.270 nan 0.000 0.432 86 T N -0.349 114.236 114.554 0.051 0.000 3.065 86 T HA 0.014 4.363 4.350 -0.002 0.000 0.252 86 T C 0.333 175.096 174.700 0.104 0.000 1.099 86 T CA 0.146 62.296 62.100 0.084 0.000 1.063 86 T CB 0.243 69.183 68.868 0.120 0.000 0.948 86 T HN 0.213 nan 8.240 nan 0.000 0.506 87 Q N 0.075 119.948 119.800 0.123 0.000 2.306 87 Q HA -0.170 4.169 4.340 -0.002 0.000 0.149 87 Q C 0.208 176.343 176.000 0.224 0.000 0.719 87 Q CA 1.367 57.249 55.803 0.131 0.000 1.328 87 Q CB -1.289 27.483 28.738 0.056 0.000 1.281 87 Q HN 0.743 nan 8.270 nan 0.000 0.978 88 E N 1.737 122.062 120.200 0.207 0.000 2.436 88 E HA 0.099 4.448 4.350 -0.002 0.000 0.262 88 E C 0.139 176.810 176.600 0.118 0.000 1.063 88 E CA 0.195 56.672 56.400 0.128 0.000 0.944 88 E CB 0.494 30.233 29.700 0.064 0.000 0.950 88 E HN 0.180 nan 8.360 nan 0.000 0.444 89 K N 2.528 122.840 120.400 -0.146 0.000 2.156 89 K HA 0.421 4.740 4.320 -0.002 0.000 0.271 89 K C -0.980 175.248 176.600 -0.621 0.000 0.995 89 K CA -0.468 55.645 56.287 -0.290 0.000 0.890 89 K CB 1.005 33.371 32.500 -0.223 0.000 1.073 89 K HN 0.222 nan 8.250 nan 0.000 0.454 90 F N 0.030 119.880 119.950 -0.168 0.000 2.675 90 F HA 0.582 5.109 4.527 -0.002 0.000 0.324 90 F C -0.673 175.016 175.800 -0.184 0.000 1.106 90 F CA -1.144 56.784 58.000 -0.119 0.000 0.970 90 F CB 2.207 41.163 39.000 -0.072 0.000 1.385 90 F HN 0.703 nan 8.300 nan 0.000 0.489 91 A N 1.426 124.296 122.820 0.082 0.000 2.342 91 A HA 0.797 5.116 4.320 -0.002 0.000 0.323 91 A C -1.967 175.591 177.584 -0.044 0.000 1.125 91 A CA -0.585 51.446 52.037 -0.011 0.000 0.785 91 A CB 1.425 20.433 19.000 0.015 0.000 1.221 91 A HN 0.693 nan 8.150 nan 0.000 0.463 92 L N 1.746 122.920 121.223 -0.082 0.000 2.325 92 L HA 0.616 4.955 4.340 -0.002 0.000 0.281 92 L C -0.258 176.575 176.870 -0.062 0.000 1.004 92 L CA -0.252 54.521 54.840 -0.112 0.000 0.823 92 L CB 1.427 43.381 42.059 -0.175 0.000 1.236 92 L HN 0.677 nan 8.230 nan 0.000 0.415 93 K N 5.909 126.287 120.400 -0.038 0.000 2.235 93 K HA 0.523 4.842 4.320 -0.002 0.000 0.266 93 K C -1.191 175.397 176.600 -0.019 0.000 0.980 93 K CA -0.557 55.727 56.287 -0.005 0.000 0.849 93 K CB 1.128 33.653 32.500 0.042 0.000 1.098 93 K HN 0.717 nan 8.250 nan 0.000 0.445 94 M N 6.248 125.835 119.600 -0.021 0.000 2.088 94 M HA 0.341 4.820 4.480 -0.002 0.000 0.346 94 M C -1.126 175.178 176.300 0.007 0.000 1.111 94 M CA -0.672 54.611 55.300 -0.030 0.000 1.017 94 M CB 0.917 33.480 32.600 -0.062 0.000 1.568 94 M HN 0.474 nan 8.290 nan 0.000 0.445 95 L N 2.399 123.631 121.223 0.015 0.000 2.370 95 L HA 0.496 4.835 4.340 -0.002 0.000 0.266 95 L C -0.241 176.651 176.870 0.036 0.000 1.002 95 L CA -0.804 54.054 54.840 0.029 0.000 0.818 95 L CB 2.223 44.300 42.059 0.031 0.000 1.325 95 L HN 0.595 nan 8.230 nan 0.000 0.418 96 Q N 1.778 121.601 119.800 0.040 0.000 2.274 96 Q HA 0.096 4.435 4.340 -0.002 0.000 0.256 96 Q C -0.905 175.112 176.000 0.028 0.000 0.927 96 Q CA -0.655 55.175 55.803 0.044 0.000 0.939 96 Q CB 1.455 30.220 28.738 0.044 0.000 1.201 96 Q HN 0.451 nan 8.270 nan 0.000 0.426 97 D N 2.735 123.152 120.400 0.028 0.000 2.487 97 D HA 0.082 4.721 4.640 -0.002 0.000 0.243 97 D C -0.579 175.726 176.300 0.009 0.000 1.154 97 D CA 0.383 54.392 54.000 0.016 0.000 0.876 97 D CB 0.106 40.915 40.800 0.015 0.000 1.161 97 D HN 0.663 nan 8.370 nan 0.000 0.478 98 C N 2.584 121.886 119.300 0.003 0.000 3.165 98 C HA 0.413 4.872 4.460 -0.002 0.000 0.345 98 C C -2.004 172.983 174.990 -0.005 0.000 1.367 98 C CA -0.875 58.141 59.018 -0.002 0.000 1.205 98 C CB 0.926 28.663 27.740 -0.004 0.000 1.447 98 C HN 0.368 nan 8.230 nan 0.000 0.451 99 P HA -0.124 nan 4.420 nan 0.000 0.216 99 P C 1.383 178.677 177.300 -0.010 0.000 1.150 99 P CA 1.917 65.012 63.100 -0.009 0.000 0.837 99 P CB 0.031 31.724 31.700 -0.012 0.000 0.786 100 K N -0.160 120.229 120.400 -0.018 0.000 2.009 100 K HA -0.105 4.214 4.320 -0.002 0.000 0.210 100 K C 2.305 178.900 176.600 -0.008 0.000 1.049 100 K CA 1.720 57.991 56.287 -0.026 0.000 0.929 100 K CB -0.583 31.890 32.500 -0.044 0.000 0.714 100 K HN 0.028 nan 8.250 nan 0.000 0.440 101 A N 1.379 124.199 122.820 -0.000 0.000 1.930 101 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 101 A C 1.999 179.594 177.584 0.019 0.000 1.175 101 A CA 1.033 53.078 52.037 0.015 0.000 0.627 101 A CB -0.285 18.724 19.000 0.015 0.000 0.815 101 A HN 0.152 nan 8.150 nan 0.000 0.443 102 R N -0.492 120.013 120.500 0.009 0.000 2.105 102 R HA -0.116 4.223 4.340 -0.002 0.000 0.239 102 R C 2.272 178.583 176.300 0.019 0.000 1.135 102 R CA 1.654 57.758 56.100 0.006 0.000 0.967 102 R CB -0.552 29.747 30.300 -0.002 0.000 0.861 102 R HN 0.635 nan 8.270 nan 0.000 0.442 103 R N 0.807 121.321 120.500 0.024 0.000 2.090 103 R HA -0.102 4.237 4.340 -0.002 0.000 0.228 103 R C 2.147 178.489 176.300 0.070 0.000 1.110 103 R CA 1.373 57.496 56.100 0.039 0.000 0.973 103 R CB -0.041 30.276 30.300 0.027 0.000 0.869 103 R HN 0.273 nan 8.270 nan 0.000 0.440 104 E N -0.152 120.094 120.200 0.077 0.000 2.049 104 E HA -0.201 4.148 4.350 -0.002 0.000 0.198 104 E C 1.772 178.457 176.600 0.141 0.000 1.007 104 E CA 1.995 58.476 56.400 0.135 0.000 0.809 104 E CB 0.018 29.797 29.700 0.132 0.000 0.749 104 E HN 0.169 nan 8.360 nan 0.000 0.450 105 V N 1.576 121.545 119.914 0.092 0.000 2.287 105 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 105 V C 2.539 178.688 176.094 0.093 0.000 1.053 105 V CA 2.070 64.410 62.300 0.066 0.000 1.027 105 V CB -0.641 31.188 31.823 0.010 0.000 0.646 105 V HN 0.330 nan 8.190 nan 0.000 0.447 106 E N 0.189 120.435 120.200 0.077 0.000 2.038 106 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 106 E C 2.244 178.924 176.600 0.134 0.000 1.000 106 E CA 1.580 58.040 56.400 0.101 0.000 0.803 106 E CB -0.290 29.449 29.700 0.064 0.000 0.750 106 E HN 0.540 nan 8.360 nan 0.000 0.448 107 L N -0.412 120.869 121.223 0.096 0.000 2.017 107 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 107 L C 2.701 179.512 176.870 -0.099 0.000 1.073 107 L CA 1.594 56.474 54.840 0.067 0.000 0.745 107 L CB -0.673 41.469 42.059 0.138 0.000 0.894 107 L HN 0.322 nan 8.230 nan 0.000 0.432 108 H N -0.879 117.969 119.070 -0.371 0.000 2.352 108 H HA -0.284 4.271 4.556 -0.002 0.000 0.299 108 H C 2.227 177.356 175.328 -0.332 0.000 1.097 108 H CA 1.745 57.309 56.048 -0.808 0.000 1.311 108 H CB -0.058 29.404 29.762 -0.501 0.000 1.377 108 H HN 0.462 nan 8.280 nan 0.000 0.504 109 W N 1.850 123.097 121.300 -0.088 0.000 2.363 109 W HA -0.191 4.468 4.660 -0.001 0.000 0.296 109 W C 2.106 178.614 176.519 -0.017 0.000 1.212 109 W CA 1.149 58.452 57.345 -0.070 0.000 1.260 109 W CB -0.202 29.218 29.460 -0.067 0.000 1.131 109 W HN 0.187 nan 8.180 nan 0.000 0.530 110 R N 0.581 121.060 120.500 -0.035 0.000 2.081 110 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 110 R C 2.494 178.769 176.300 -0.042 0.000 1.131 110 R CA 2.121 58.179 56.100 -0.070 0.000 0.960 110 R CB -0.690 29.639 30.300 0.048 0.000 0.856 110 R HN 0.115 nan 8.270 nan 0.000 0.436 111 A N -0.987 121.820 122.820 -0.022 0.000 2.169 111 A HA -0.006 4.313 4.320 -0.002 0.000 0.212 111 A C 1.875 179.457 177.584 -0.003 0.000 1.153 111 A CA 0.956 53.075 52.037 0.136 0.000 0.756 111 A CB -0.270 18.805 19.000 0.125 0.000 0.813 111 A HN 0.324 nan 8.150 nan 0.000 0.471 112 S N -0.272 115.340 115.700 -0.146 0.000 2.442 112 S HA -0.209 4.260 4.470 -0.002 0.000 0.236 112 S C 1.954 176.422 174.600 -0.221 0.000 1.007 112 S CA 1.520 59.630 58.200 -0.149 0.000 0.965 112 S CB -0.396 62.649 63.200 -0.258 0.000 0.773 112 S HN 0.708 nan 8.310 nan 0.000 0.504 113 Q N 0.001 119.631 119.800 -0.282 0.000 2.096 113 Q HA -0.080 4.259 4.340 -0.002 0.000 0.204 113 Q C 1.402 177.195 176.000 -0.346 0.000 0.982 113 Q CA 0.859 56.494 55.803 -0.280 0.000 0.850 113 Q CB -0.570 28.043 28.738 -0.209 0.000 0.901 113 Q HN 0.647 nan 8.270 nan 0.000 0.422 114 C N 2.329 121.307 119.300 -0.537 0.000 2.596 114 C HA 0.008 4.467 4.460 -0.002 0.000 0.414 114 C C -1.113 173.721 174.990 -0.260 0.000 1.396 114 C CA -1.393 57.287 59.018 -0.564 0.000 1.698 114 C CB 0.362 27.735 27.740 -0.611 0.000 2.572 114 C HN 0.310 nan 8.230 nan 0.000 0.604 115 P HA -0.077 nan 4.420 nan 0.000 0.222 115 P C 0.650 177.738 177.300 -0.353 0.000 1.147 115 P CA 1.561 64.492 63.100 -0.282 0.000 0.790 115 P CB -0.120 31.378 31.700 -0.337 0.000 0.780 116 H N -1.515 117.512 119.070 -0.072 0.000 2.487 116 H HA 0.352 4.907 4.556 -0.002 0.000 0.290 116 H C 0.352 175.666 175.328 -0.023 0.000 1.081 116 H CA -0.181 55.840 56.048 -0.046 0.000 1.116 116 H CB 0.223 29.957 29.762 -0.047 0.000 1.560 116 H HN 0.202 nan 8.280 nan 0.000 0.548 117 I N 0.828 121.440 120.570 0.071 0.000 2.498 117 I HA 0.066 4.235 4.170 -0.002 0.000 0.290 117 I C 0.187 176.378 176.117 0.123 0.000 1.032 117 I CA -0.923 60.450 61.300 0.122 0.000 1.073 117 I CB 3.236 41.339 38.000 0.171 0.000 1.251 117 I HN -0.172 nan 8.210 nan 0.000 0.426 118 V N 7.270 127.291 119.914 0.179 0.000 2.681 118 V HA -0.033 4.086 4.120 -0.002 0.000 0.306 118 V C 0.572 176.814 176.094 0.247 0.000 1.077 118 V CA 0.473 62.894 62.300 0.201 0.000 1.224 118 V CB 0.378 32.342 31.823 0.234 0.000 0.879 118 V HN 0.730 nan 8.190 nan 0.000 0.494 119 R N 5.894 126.476 120.500 0.137 0.000 2.340 119 R HA 0.405 4.744 4.340 -0.002 0.000 0.300 119 R C -0.225 176.123 176.300 0.079 0.000 1.069 119 R CA -0.555 55.597 56.100 0.086 0.000 0.984 119 R CB 0.564 30.894 30.300 0.050 0.000 1.003 119 R HN 0.794 nan 8.270 nan 0.000 0.459 120 I N 4.999 125.583 120.570 0.024 0.000 2.471 120 I HA -0.047 4.122 4.170 -0.002 0.000 0.286 120 I C 1.123 177.314 176.117 0.124 0.000 1.079 120 I CA -0.177 61.137 61.300 0.023 0.000 1.398 120 I CB 1.617 39.630 38.000 0.022 0.000 1.403 120 I HN 0.573 nan 8.210 nan 0.000 0.530 121 V N 4.830 124.787 119.914 0.072 0.000 2.500 121 V HA 0.074 4.193 4.120 -0.002 0.000 0.243 121 V C 0.218 176.330 176.094 0.029 0.000 1.039 121 V CA 1.372 63.703 62.300 0.052 0.000 1.053 121 V CB -0.247 31.545 31.823 -0.053 0.000 0.695 121 V HN 0.752 nan 8.190 nan 0.000 0.463 122 D N -2.108 118.287 120.400 -0.007 0.000 2.648 122 D HA 0.447 5.086 4.640 -0.002 0.000 0.244 122 D C -1.530 174.721 176.300 -0.082 0.000 1.244 122 D CA -0.088 53.870 54.000 -0.068 0.000 0.772 122 D CB 3.011 43.814 40.800 0.006 0.000 1.379 122 D HN -0.137 nan 8.370 nan 0.000 0.428 123 V N 2.100 121.886 119.914 -0.213 0.000 2.483 123 V HA 0.423 4.542 4.120 -0.002 0.000 0.297 123 V C -1.047 174.908 176.094 -0.231 0.000 1.027 123 V CA -0.664 61.551 62.300 -0.143 0.000 0.855 123 V CB 1.217 32.934 31.823 -0.178 0.000 0.995 123 V HN 0.416 nan 8.190 nan 0.000 0.424 124 Y N 1.912 122.159 120.300 -0.088 0.000 2.420 124 Y HA 0.540 5.089 4.550 -0.002 0.000 0.334 124 Y C 0.441 176.309 175.900 -0.054 0.000 1.094 124 Y CA -0.680 57.383 58.100 -0.062 0.000 1.126 124 Y CB 1.739 40.171 38.460 -0.047 0.000 1.217 124 Y HN 0.614 nan 8.280 nan 0.000 0.462 125 E N 3.284 123.536 120.200 0.088 0.000 2.141 125 E HA 0.354 4.703 4.350 -0.002 0.000 0.259 125 E C -1.417 175.229 176.600 0.077 0.000 0.883 125 E CA -0.278 56.154 56.400 0.053 0.000 0.744 125 E CB 0.434 30.136 29.700 0.003 0.000 1.150 125 E HN 0.841 nan 8.360 nan 0.000 0.420 126 N N 3.160 121.908 118.700 0.080 0.000 2.577 126 N HA 0.468 5.207 4.740 -0.002 0.000 0.285 126 N C -1.094 174.466 175.510 0.082 0.000 1.309 126 N CA -0.826 52.272 53.050 0.080 0.000 0.798 126 N CB 1.620 40.152 38.487 0.074 0.000 1.463 126 N HN 0.249 nan 8.380 nan 0.000 0.518 127 L N 2.011 123.286 121.223 0.087 0.000 2.272 127 L HA 0.357 4.696 4.340 -0.002 0.000 0.289 127 L C -1.368 175.599 176.870 0.163 0.000 1.032 127 L CA -0.509 54.389 54.840 0.095 0.000 0.810 127 L CB 0.460 42.554 42.059 0.059 0.000 1.205 127 L HN 0.531 nan 8.230 nan 0.000 0.422 128 Y N 3.936 124.240 120.300 0.005 0.000 2.363 128 Y HA 0.517 5.066 4.550 -0.001 0.000 0.325 128 Y C 0.373 176.275 175.900 0.003 0.000 0.984 128 Y CA -1.056 57.046 58.100 0.003 0.000 1.248 128 Y CB 1.432 39.893 38.460 0.001 0.000 1.116 128 Y HN 0.692 nan 8.280 nan 0.000 0.470 129 A N 4.106 126.703 122.820 -0.372 0.000 2.610 129 A HA 0.027 4.346 4.320 -0.002 0.000 0.299 129 A C 1.594 179.081 177.584 -0.162 0.000 1.487 129 A CA 1.485 53.321 52.037 -0.335 0.000 0.743 129 A CB -2.052 16.628 19.000 -0.533 0.000 1.070 129 A HN 2.471 nan 8.150 nan 0.000 0.439 130 G N -1.534 107.219 108.800 -0.079 0.000 2.212 130 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.267 130 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.267 130 G C 0.232 175.117 174.900 -0.025 0.000 1.002 130 G CA 1.326 46.403 45.100 -0.039 0.000 0.729 130 G HN 1.255 nan 8.290 nan 0.000 0.517 131 R N -0.557 119.932 120.500 -0.018 0.000 2.740 131 R HA 0.457 4.796 4.340 -0.002 0.000 0.282 131 R C 0.257 176.583 176.300 0.042 0.000 0.969 131 R CA -0.963 55.141 56.100 0.007 0.000 0.918 131 R CB 1.373 31.673 30.300 0.000 0.000 1.175 131 R HN 0.144 nan 8.270 nan 0.000 0.464 132 K N 0.870 121.292 120.400 0.036 0.000 2.319 132 K HA 0.179 4.498 4.320 -0.002 0.000 0.265 132 K C -0.743 175.893 176.600 0.060 0.000 1.000 132 K CA 0.171 56.484 56.287 0.045 0.000 0.943 132 K CB 0.644 33.160 32.500 0.026 0.000 0.950 132 K HN 0.436 nan 8.250 nan 0.000 0.485 133 C N 3.089 122.426 119.300 0.062 0.000 2.608 133 C HA 0.332 4.791 4.460 -0.002 0.000 0.325 133 C C -1.189 173.826 174.990 0.041 0.000 1.147 133 C CA -1.051 58.005 59.018 0.062 0.000 1.359 133 C CB 0.939 28.727 27.740 0.082 0.000 1.912 133 C HN 0.546 nan 8.230 nan 0.000 0.466 134 L N 4.519 125.759 121.223 0.029 0.000 2.265 134 L HA 0.556 4.895 4.340 -0.002 0.000 0.288 134 L C -0.230 176.650 176.870 0.018 0.000 1.058 134 L CA 0.230 55.082 54.840 0.020 0.000 0.809 134 L CB 0.723 42.787 42.059 0.009 0.000 1.179 134 L HN 0.556 nan 8.230 nan 0.000 0.429 135 L N 5.551 126.793 121.223 0.033 0.000 2.305 135 L HA 0.553 4.892 4.340 -0.002 0.000 0.284 135 L C -0.151 176.735 176.870 0.025 0.000 1.013 135 L CA -0.373 54.469 54.840 0.005 0.000 0.819 135 L CB 1.737 43.775 42.059 -0.035 0.000 1.227 135 L HN 0.393 nan 8.230 nan 0.000 0.417 136 I N 3.751 124.313 120.570 -0.013 0.000 2.321 136 I HA 0.300 4.469 4.170 -0.002 0.000 0.291 136 I C -0.221 175.861 176.117 -0.058 0.000 0.998 136 I CA -0.781 60.504 61.300 -0.025 0.000 1.227 136 I CB 1.901 39.881 38.000 -0.033 0.000 1.368 136 I HN 0.232 nan 8.210 nan 0.000 0.466 137 V N 7.651 127.525 119.914 -0.068 0.000 2.383 137 V HA 0.420 4.540 4.120 -0.002 0.000 0.275 137 V C 0.312 176.373 176.094 -0.055 0.000 1.036 137 V CA -0.377 61.838 62.300 -0.142 0.000 0.889 137 V CB 1.040 32.687 31.823 -0.293 0.000 0.985 137 V HN 0.703 nan 8.190 nan 0.000 0.459 138 M N 2.909 122.517 119.600 0.014 0.000 2.690 138 M HA 0.702 5.181 4.480 -0.002 0.000 0.302 138 M C -0.145 176.289 176.300 0.223 0.000 1.234 138 M CA -0.878 54.480 55.300 0.097 0.000 0.853 138 M CB 2.004 34.656 32.600 0.086 0.000 1.748 138 M HN 0.699 nan 8.290 nan 0.000 0.469 139 E N 0.379 120.721 120.200 0.238 0.000 2.436 139 E HA 0.120 4.469 4.350 -0.002 0.000 0.262 139 E C -1.020 175.643 176.600 0.104 0.000 1.063 139 E CA -0.592 55.947 56.400 0.233 0.000 0.944 139 E CB 0.848 30.637 29.700 0.148 0.000 0.950 139 E HN 0.675 nan 8.360 nan 0.000 0.444 140 C N 4.379 123.667 119.300 -0.019 0.000 2.303 140 C HA 0.276 4.735 4.460 -0.002 0.000 0.341 140 C C 0.284 175.262 174.990 -0.021 0.000 1.244 140 C CA -0.615 58.374 59.018 -0.050 0.000 1.765 140 C CB -1.488 26.159 27.740 -0.154 0.000 2.379 140 C HN 0.666 nan 8.230 nan 0.000 0.530 141 L N 6.504 127.735 121.223 0.014 0.000 2.512 141 L HA 0.246 4.585 4.340 -0.002 0.000 0.247 141 L C 0.729 177.621 176.870 0.036 0.000 1.204 141 L CA -0.023 54.838 54.840 0.034 0.000 1.153 141 L CB -0.109 41.978 42.059 0.047 0.000 1.415 141 L HN 0.759 nan 8.230 nan 0.000 0.406 142 D N -0.982 119.431 120.400 0.022 0.000 2.328 142 D HA -0.044 4.595 4.640 -0.002 0.000 0.226 142 D C 1.791 178.116 176.300 0.041 0.000 1.066 142 D CA 0.166 54.180 54.000 0.023 0.000 0.861 142 D CB 0.307 41.108 40.800 0.003 0.000 0.912 142 D HN 0.354 nan 8.370 nan 0.000 0.521 143 G N -0.283 108.560 108.800 0.072 0.000 2.679 143 G HA2 0.322 4.281 3.960 -0.002 0.000 0.212 143 G HA3 0.322 4.281 3.960 -0.002 0.000 0.212 143 G C 1.002 175.973 174.900 0.118 0.000 1.137 143 G CA 0.011 45.166 45.100 0.091 0.000 0.787 143 G HN 0.715 nan 8.290 nan 0.000 0.534 144 G N -0.383 108.482 108.800 0.109 0.000 2.725 144 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.220 144 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.220 144 G C -0.286 174.687 174.900 0.122 0.000 1.357 144 G CA -0.330 44.830 45.100 0.099 0.000 0.866 144 G HN 0.473 nan 8.290 nan 0.000 0.548 145 E N -0.600 119.659 120.200 0.099 0.000 2.392 145 E HA 0.340 4.689 4.350 -0.002 0.000 0.259 145 E C 1.578 178.220 176.600 0.070 0.000 1.108 145 E CA -0.183 56.258 56.400 0.069 0.000 0.916 145 E CB 1.101 30.860 29.700 0.098 0.000 0.989 145 E HN 0.601 nan 8.360 nan 0.000 0.432 146 L N 1.390 122.562 121.223 -0.085 0.000 2.017 146 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 146 L C 1.580 178.353 176.870 -0.161 0.000 1.073 146 L CA 1.799 56.523 54.840 -0.193 0.000 0.745 146 L CB -0.265 41.465 42.059 -0.549 0.000 0.894 146 L HN 0.597 nan 8.230 nan 0.000 0.432 147 F N -1.120 118.883 119.950 0.089 0.000 2.748 147 F HA -0.020 4.506 4.527 -0.002 0.000 0.299 147 F C 2.280 178.088 175.800 0.014 0.000 1.154 147 F CA 0.495 58.522 58.000 0.045 0.000 1.446 147 F CB -0.208 38.869 39.000 0.129 0.000 1.112 147 F HN 0.059 nan 8.300 nan 0.000 0.584 148 S N -0.214 115.596 115.700 0.183 0.000 2.377 148 S HA -0.065 4.404 4.470 -0.002 0.000 0.223 148 S C 2.120 176.748 174.600 0.048 0.000 1.030 148 S CA 0.536 58.802 58.200 0.109 0.000 0.970 148 S CB -0.120 63.145 63.200 0.108 0.000 0.830 148 S HN 0.273 nan 8.310 nan 0.000 0.473 149 R N 0.802 121.329 120.500 0.045 0.000 2.115 149 R HA 0.040 4.380 4.340 -0.002 0.000 0.230 149 R C 1.929 178.183 176.300 -0.077 0.000 1.111 149 R CA 0.866 56.950 56.100 -0.027 0.000 0.976 149 R CB -0.453 29.810 30.300 -0.062 0.000 0.870 149 R HN 0.372 nan 8.270 nan 0.000 0.445 150 I N 0.645 121.160 120.570 -0.092 0.000 2.286 150 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 150 I C 2.277 178.293 176.117 -0.168 0.000 1.104 150 I CA 1.077 62.229 61.300 -0.248 0.000 1.397 150 I CB -1.101 36.689 38.000 -0.349 0.000 1.072 150 I HN 0.206 nan 8.210 nan 0.000 0.417 151 Q N 0.605 120.354 119.800 -0.086 0.000 2.508 151 Q HA -0.173 4.166 4.340 -0.002 0.000 0.214 151 Q C -0.482 175.481 176.000 -0.062 0.000 0.979 151 Q CA 0.830 56.585 55.803 -0.079 0.000 0.911 151 Q CB 0.074 28.780 28.738 -0.054 0.000 0.969 151 Q HN 0.383 nan 8.270 nan 0.000 0.504 152 D N 0.031 120.396 120.400 -0.058 0.000 2.634 152 D HA 0.267 4.906 4.640 -0.002 0.000 0.318 152 D C -0.566 175.708 176.300 -0.043 0.000 1.226 152 D CA -0.112 53.862 54.000 -0.043 0.000 0.899 152 D CB 0.662 41.441 40.800 -0.034 0.000 1.025 152 D HN 0.084 nan 8.370 nan 0.000 0.501 153 R N -0.187 120.289 120.500 -0.039 0.000 2.936 153 R HA 0.858 5.197 4.340 -0.002 0.000 0.095 153 R C 0.066 176.353 176.300 -0.022 0.000 0.565 153 R CA -0.697 55.387 56.100 -0.027 0.000 0.363 153 R CB 0.413 30.703 30.300 -0.017 0.000 0.398 153 R HN 0.214 nan 8.270 nan 0.000 0.321 158 F N 1.992 121.919 119.950 -0.038 0.000 2.394 158 F HA 0.594 5.120 4.527 -0.002 0.000 0.340 158 F C 1.001 176.784 175.800 -0.027 0.000 1.105 158 F CA 0.607 58.591 58.000 -0.026 0.000 1.124 158 F CB 1.383 40.374 39.000 -0.016 0.000 1.145 158 F HN 0.814 nan 8.300 nan 0.000 0.505 159 T N 0.962 115.227 114.554 -0.482 0.000 2.932 159 T HA 0.229 4.578 4.350 -0.002 0.000 0.289 159 T C 0.730 175.132 174.700 -0.496 0.000 1.039 159 T CA -0.746 61.129 62.100 -0.374 0.000 1.024 159 T CB 1.748 70.488 68.868 -0.213 0.000 1.090 159 T HN 0.822 nan 8.240 nan 0.000 0.496 160 E N 0.500 120.547 120.200 -0.256 0.000 2.130 160 E HA -0.248 4.101 4.350 -0.002 0.000 0.196 160 E C 2.149 178.647 176.600 -0.169 0.000 0.998 160 E CA 1.150 57.476 56.400 -0.124 0.000 0.806 160 E CB -0.013 29.703 29.700 0.027 0.000 0.738 160 E HN 0.693 nan 8.360 nan 0.000 0.459 161 R N 0.523 120.895 120.500 -0.213 0.000 2.096 161 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 161 R C 1.901 178.027 176.300 -0.290 0.000 1.127 161 R CA 1.776 57.722 56.100 -0.257 0.000 0.968 161 R CB -0.007 30.180 30.300 -0.189 0.000 0.861 161 R HN 0.198 nan 8.270 nan 0.000 0.440 162 E N -0.134 119.879 120.200 -0.310 0.000 2.150 162 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 162 E C 1.888 178.369 176.600 -0.200 0.000 0.985 162 E CA 0.940 57.192 56.400 -0.246 0.000 0.814 162 E CB -0.018 29.536 29.700 -0.243 0.000 0.752 162 E HN 0.474 nan 8.360 nan 0.000 0.466 163 A N 0.922 123.549 122.820 -0.320 0.000 1.930 163 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 163 A C 2.245 179.790 177.584 -0.066 0.000 1.175 163 A CA 1.650 53.670 52.037 -0.027 0.000 0.627 163 A CB -0.554 18.479 19.000 0.055 0.000 0.815 163 A HN 0.229 nan 8.150 nan 0.000 0.443 164 S N -0.472 114.977 115.700 -0.419 0.000 2.368 164 S HA -0.207 4.262 4.470 -0.002 0.000 0.225 164 S C 1.870 176.222 174.600 -0.413 0.000 1.030 164 S CA 1.785 59.466 58.200 -0.866 0.000 0.999 164 S CB -0.327 62.096 63.200 -1.295 0.000 0.844 164 S HN 0.652 nan 8.310 nan 0.000 0.459 165 E N 0.291 120.334 120.200 -0.261 0.000 2.106 165 E HA -0.035 4.314 4.350 -0.002 0.000 0.192 165 E C 2.004 178.569 176.600 -0.059 0.000 0.984 165 E CA 1.383 57.700 56.400 -0.139 0.000 0.806 165 E CB -0.181 29.464 29.700 -0.092 0.000 0.750 165 E HN 0.579 nan 8.360 nan 0.000 0.458 166 I N 0.407 120.976 120.570 -0.001 0.000 2.202 166 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 166 I C 2.255 178.380 176.117 0.014 0.000 1.091 166 I CA 0.712 62.035 61.300 0.038 0.000 1.368 166 I CB -0.147 37.926 38.000 0.123 0.000 1.058 166 I HN 0.190 nan 8.210 nan 0.000 0.410 167 M N 0.446 120.086 119.600 0.066 0.000 2.159 167 M HA -0.216 4.263 4.480 -0.002 0.000 0.263 167 M C 2.265 178.654 176.300 0.148 0.000 1.063 167 M CA 1.630 57.027 55.300 0.162 0.000 1.110 167 M CB -1.106 31.698 32.600 0.340 0.000 1.374 167 M HN 0.181 nan 8.290 nan 0.000 0.411 168 K N 0.225 120.640 120.400 0.025 0.000 2.057 168 K HA -0.139 4.180 4.320 -0.002 0.000 0.207 168 K C 2.096 178.653 176.600 -0.072 0.000 1.049 168 K CA 1.894 58.177 56.287 -0.006 0.000 0.931 168 K CB 0.028 32.477 32.500 -0.085 0.000 0.714 168 K HN 0.372 nan 8.250 nan 0.000 0.440 169 S N 0.235 115.831 115.700 -0.172 0.000 2.414 169 S HA -0.058 4.411 4.470 -0.002 0.000 0.227 169 S C 1.989 176.331 174.600 -0.431 0.000 1.022 169 S CA 0.687 58.603 58.200 -0.474 0.000 0.958 169 S CB -0.435 62.467 63.200 -0.497 0.000 0.797 169 S HN 0.330 nan 8.310 nan 0.000 0.493 170 I N 2.376 122.821 120.570 -0.207 0.000 2.179 170 I HA -0.055 4.114 4.170 -0.002 0.000 0.242 170 I C 2.957 178.991 176.117 -0.138 0.000 1.088 170 I CA 1.208 62.407 61.300 -0.168 0.000 1.357 170 I CB -1.125 36.799 38.000 -0.127 0.000 1.051 170 I HN 0.481 nan 8.210 nan 0.000 0.409 171 G N 0.397 109.175 108.800 -0.036 0.000 2.440 171 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.218 171 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.218 171 G C 1.529 176.431 174.900 0.003 0.000 1.154 171 G CA 0.735 45.861 45.100 0.043 0.000 0.767 171 G HN 0.425 nan 8.290 nan 0.000 0.552 172 E N 0.424 120.602 120.200 -0.037 0.000 2.110 172 E HA -0.063 4.286 4.350 -0.002 0.000 0.193 172 E C 2.941 179.559 176.600 0.031 0.000 0.988 172 E CA 0.695 57.089 56.400 -0.010 0.000 0.804 172 E CB -0.168 29.494 29.700 -0.065 0.000 0.745 172 E HN 0.434 nan 8.360 nan 0.000 0.458 173 A N 1.520 124.326 122.820 -0.023 0.000 1.858 173 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 173 A C 2.124 179.731 177.584 0.038 0.000 1.190 173 A CA 1.137 53.202 52.037 0.047 0.000 0.617 173 A CB -0.448 18.553 19.000 0.001 0.000 0.827 173 A HN 0.110 nan 8.150 nan 0.000 0.443 174 I N 0.240 120.755 120.570 -0.093 0.000 2.208 174 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 174 I C 2.670 178.639 176.117 -0.246 0.000 1.097 174 I CA 2.083 63.240 61.300 -0.238 0.000 1.363 174 I CB -1.586 36.189 38.000 -0.375 0.000 1.051 174 I HN 0.649 nan 8.210 nan 0.000 0.413 175 Q N 0.225 119.967 119.800 -0.096 0.000 2.096 175 Q HA -0.281 4.058 4.340 -0.002 0.000 0.204 175 Q C 2.470 178.522 176.000 0.086 0.000 0.982 175 Q CA 1.893 57.695 55.803 -0.001 0.000 0.850 175 Q CB -0.438 28.340 28.738 0.067 0.000 0.901 175 Q HN 0.509 nan 8.270 nan 0.000 0.422 176 Y N 0.625 120.938 120.300 0.021 0.000 2.163 176 Y HA -0.190 4.359 4.550 -0.002 0.000 0.288 176 Y C 1.808 177.759 175.900 0.085 0.000 1.136 176 Y CA 1.726 59.858 58.100 0.053 0.000 1.147 176 Y CB -0.232 38.262 38.460 0.057 0.000 0.987 176 Y HN 0.118 nan 8.280 nan 0.000 0.509 177 L N -0.712 120.614 121.223 0.172 0.000 2.013 177 L HA -0.337 4.002 4.340 -0.002 0.000 0.212 177 L C 2.453 179.428 176.870 0.175 0.000 1.073 177 L CA 2.022 56.968 54.840 0.176 0.000 0.753 177 L CB -0.821 41.399 42.059 0.267 0.000 0.890 177 L HN 0.414 nan 8.230 nan 0.000 0.432 178 H N -1.211 117.868 119.070 0.015 0.000 2.389 178 H HA -0.115 4.440 4.556 -0.002 0.000 0.299 178 H C 2.546 177.852 175.328 -0.037 0.000 1.081 178 H CA 1.127 57.178 56.048 0.005 0.000 1.345 178 H CB 0.181 29.958 29.762 0.025 0.000 1.393 178 H HN 0.429 nan 8.280 nan 0.000 0.520 179 S N 1.448 117.177 115.700 0.049 0.000 2.423 179 S HA -0.099 4.371 4.470 -0.002 0.000 0.231 179 S C 1.775 176.305 174.600 -0.116 0.000 1.014 179 S CA 0.911 59.085 58.200 -0.042 0.000 0.965 179 S CB -0.607 62.550 63.200 -0.072 0.000 0.785 179 S HN 0.565 nan 8.310 nan 0.000 0.495 180 I N -1.598 118.860 120.570 -0.186 0.000 3.884 180 I HA 0.449 4.618 4.170 -0.002 0.000 0.330 180 I C -0.386 175.695 176.117 -0.059 0.000 1.451 180 I CA -0.550 60.652 61.300 -0.163 0.000 1.165 180 I CB -1.302 36.535 38.000 -0.272 0.000 1.097 180 I HN 0.032 nan 8.210 nan 0.000 0.404 181 N N 1.702 120.386 118.700 -0.026 0.000 2.738 181 N HA -0.140 4.599 4.740 -0.002 0.000 0.249 181 N C -0.915 174.606 175.510 0.019 0.000 1.047 181 N CA 0.693 53.737 53.050 -0.010 0.000 0.707 181 N CB -1.046 37.431 38.487 -0.018 0.000 0.937 181 N HN 0.570 nan 8.380 nan 0.000 0.545 182 I N -0.035 120.575 120.570 0.066 0.000 2.466 182 I HA 0.605 4.774 4.170 -0.002 0.000 0.289 182 I C 0.073 176.290 176.117 0.167 0.000 1.026 182 I CA -0.872 60.501 61.300 0.120 0.000 1.078 182 I CB 1.851 39.960 38.000 0.182 0.000 1.249 182 I HN 0.142 nan 8.210 nan 0.000 0.429 183 A N 3.911 126.800 122.820 0.115 0.000 2.301 183 A HA 0.368 4.687 4.320 -0.002 0.000 0.312 183 A C 0.312 177.994 177.584 0.165 0.000 1.182 183 A CA -0.234 51.889 52.037 0.144 0.000 0.826 183 A CB 0.440 19.472 19.000 0.053 0.000 1.134 183 A HN 0.927 nan 8.150 nan 0.000 0.501 184 H N 1.413 120.532 119.070 0.082 0.000 2.355 184 H HA 0.063 4.618 4.556 -0.001 0.000 0.303 184 H C 0.858 176.172 175.328 -0.024 0.000 1.061 184 H CA 1.613 57.629 56.048 -0.054 0.000 1.368 184 H CB 0.058 29.726 29.762 -0.157 0.000 1.412 184 H HN 0.766 nan 8.280 nan 0.000 0.523 185 R N -0.566 120.041 120.500 0.178 0.000 3.963 185 R HA -0.190 4.149 4.340 -0.002 0.000 0.394 185 R C -0.773 175.533 176.300 0.011 0.000 1.131 185 R CA 1.125 57.282 56.100 0.096 0.000 1.059 185 R CB -2.124 28.247 30.300 0.117 0.000 1.614 185 R HN 0.522 nan 8.270 nan 0.000 0.546 186 D N -0.194 120.327 120.400 0.203 0.000 3.404 186 D HA 0.126 4.765 4.640 -0.002 0.000 0.329 186 D C -0.913 175.462 176.300 0.125 0.000 1.421 186 D CA -0.118 53.900 54.000 0.030 0.000 0.742 186 D CB 0.719 41.427 40.800 -0.154 0.000 1.290 186 D HN -0.031 nan 8.370 nan 0.000 0.600 187 V N 2.929 122.840 119.914 -0.005 0.000 2.352 187 V HA 0.274 4.393 4.120 -0.002 0.000 0.253 187 V C 0.464 176.501 176.094 -0.095 0.000 1.083 187 V CA 0.139 62.316 62.300 -0.206 0.000 0.993 187 V CB 0.002 31.678 31.823 -0.245 0.000 1.111 187 V HN 0.189 nan 8.190 nan 0.000 0.490 188 K N 4.388 124.742 120.400 -0.076 0.000 2.395 188 K HA 0.673 4.992 4.320 -0.002 0.000 0.245 188 K C -2.505 174.096 176.600 0.001 0.000 1.017 188 K CA -2.091 54.182 56.287 -0.023 0.000 0.852 188 K CB 1.421 33.903 32.500 -0.031 0.000 1.311 188 K HN -0.039 nan 8.250 nan 0.000 0.452 189 P HA -0.239 nan 4.420 nan 0.000 0.218 189 P C 0.305 177.645 177.300 0.068 0.000 1.154 189 P CA 1.613 64.818 63.100 0.175 0.000 0.872 189 P CB 0.105 32.060 31.700 0.426 0.000 0.790 190 E N -1.363 118.866 120.200 0.048 0.000 2.338 190 E HA -0.100 4.249 4.350 -0.002 0.000 0.197 190 E C 1.090 177.695 176.600 0.009 0.000 1.007 190 E CA 0.847 57.267 56.400 0.033 0.000 0.849 190 E CB -0.818 28.894 29.700 0.020 0.000 0.774 190 E HN 0.464 nan 8.360 nan 0.000 0.506 191 N N -0.255 118.434 118.700 -0.018 0.000 2.270 191 N HA 0.149 4.888 4.740 -0.002 0.000 0.198 191 N C -0.710 174.752 175.510 -0.079 0.000 1.117 191 N CA -0.114 52.918 53.050 -0.029 0.000 0.845 191 N CB 0.495 38.968 38.487 -0.025 0.000 0.980 191 N HN 0.010 nan 8.380 nan 0.000 0.486 192 L N 2.105 123.261 121.223 -0.110 0.000 2.318 192 L HA 0.497 4.836 4.340 -0.002 0.000 0.277 192 L C -0.865 175.889 176.870 -0.193 0.000 1.008 192 L CA -0.395 54.337 54.840 -0.180 0.000 0.846 192 L CB 1.013 42.922 42.059 -0.251 0.000 1.220 192 L HN -0.091 nan 8.230 nan 0.000 0.423 193 L N 1.927 123.049 121.223 -0.169 0.000 2.323 193 L HA 0.583 4.922 4.340 -0.002 0.000 0.265 193 L C -1.065 175.702 176.870 -0.172 0.000 1.012 193 L CA -0.965 53.806 54.840 -0.116 0.000 0.820 193 L CB 1.914 43.966 42.059 -0.012 0.000 1.334 193 L HN 0.241 nan 8.230 nan 0.000 0.427 194 Y N -0.733 119.563 120.300 -0.008 0.000 2.387 194 Y HA 0.190 4.739 4.550 -0.002 0.000 0.330 194 Y C 1.552 177.451 175.900 -0.001 0.000 1.133 194 Y CA -0.254 57.844 58.100 -0.003 0.000 1.152 194 Y CB 1.945 40.398 38.460 -0.011 0.000 1.215 194 Y HN 0.731 nan 8.280 nan 0.000 0.466 195 T N -2.301 112.369 114.554 0.193 0.000 2.821 195 T HA -0.003 4.346 4.350 -0.002 0.000 0.267 195 T C 0.585 175.325 174.700 0.067 0.000 1.046 195 T CA 1.222 63.378 62.100 0.093 0.000 1.139 195 T CB -0.274 68.631 68.868 0.063 0.000 0.871 195 T HN 0.536 nan 8.240 nan 0.000 0.454 196 S N -0.787 114.956 115.700 0.072 0.000 2.794 196 S HA 0.549 5.018 4.470 -0.002 0.000 0.299 196 S C 0.188 174.785 174.600 -0.005 0.000 1.179 196 S CA -1.174 57.041 58.200 0.024 0.000 0.838 196 S CB 2.006 65.209 63.200 0.004 0.000 1.206 196 S HN 0.056 nan 8.310 nan 0.000 0.523 197 K N -0.144 120.240 120.400 -0.026 0.000 2.323 197 K HA 0.181 4.500 4.320 -0.002 0.000 0.197 197 K C 0.081 176.634 176.600 -0.078 0.000 1.043 197 K CA 0.092 56.345 56.287 -0.058 0.000 0.997 197 K CB -0.003 32.475 32.500 -0.036 0.000 0.807 197 K HN 0.447 nan 8.250 nan 0.000 0.497 198 R N 1.804 122.271 120.500 -0.054 0.000 2.638 198 R HA -0.048 4.291 4.340 -0.002 0.000 0.268 198 R C -1.603 174.650 176.300 -0.077 0.000 1.006 198 R CA -0.637 55.432 56.100 -0.051 0.000 1.088 198 R CB 0.033 30.315 30.300 -0.030 0.000 0.950 198 R HN 0.023 nan 8.270 nan 0.000 0.419 199 P HA -0.116 nan 4.420 nan 0.000 0.234 199 P C -0.486 176.770 177.300 -0.073 0.000 1.167 199 P CA 1.136 64.183 63.100 -0.089 0.000 0.763 199 P CB 0.054 31.718 31.700 -0.059 0.000 0.835 200 N N -1.159 117.515 118.700 -0.043 0.000 2.238 200 N HA 0.303 5.042 4.740 -0.002 0.000 0.222 200 N C 0.411 175.929 175.510 0.014 0.000 1.133 200 N CA -0.487 52.556 53.050 -0.012 0.000 0.854 200 N CB -0.117 38.367 38.487 -0.006 0.000 1.041 200 N HN -0.054 nan 8.380 nan 0.000 0.510 201 A N 0.820 123.642 122.820 0.003 0.000 2.466 201 A HA 0.297 4.616 4.320 -0.002 0.000 0.238 201 A C 0.259 177.962 177.584 0.198 0.000 1.074 201 A CA -0.175 51.908 52.037 0.078 0.000 0.774 201 A CB 0.144 19.185 19.000 0.068 0.000 1.015 201 A HN 0.293 nan 8.150 nan 0.000 0.498 202 I N 1.590 122.267 120.570 0.178 0.000 2.396 202 I HA 0.188 4.357 4.170 -0.002 0.000 0.292 202 I C 0.063 176.282 176.117 0.170 0.000 0.999 202 I CA -0.434 60.960 61.300 0.157 0.000 1.310 202 I CB 0.893 38.895 38.000 0.003 0.000 1.404 202 I HN 0.582 nan 8.210 nan 0.000 0.496 203 L N 7.931 129.205 121.223 0.085 0.000 2.319 203 L HA 0.297 4.637 4.340 -0.002 0.000 0.280 203 L C -0.115 176.732 176.870 -0.040 0.000 1.099 203 L CA 0.433 55.124 54.840 -0.249 0.000 0.828 203 L CB -0.005 41.801 42.059 -0.422 0.000 1.150 203 L HN 0.504 nan 8.230 nan 0.000 0.442 204 K N 4.896 125.232 120.400 -0.106 0.000 2.371 204 K HA 0.472 4.791 4.320 -0.002 0.000 0.251 204 K C -1.493 175.081 176.600 -0.043 0.000 0.934 204 K CA -1.087 55.191 56.287 -0.016 0.000 0.798 204 K CB 2.462 34.971 32.500 0.014 0.000 1.204 204 K HN 0.423 nan 8.250 nan 0.000 0.427 205 L N 1.934 123.152 121.223 -0.009 0.000 2.312 205 L HA 0.394 4.733 4.340 -0.002 0.000 0.281 205 L C -0.165 176.732 176.870 0.046 0.000 1.070 205 L CA 0.453 55.263 54.840 -0.050 0.000 0.805 205 L CB 1.382 43.369 42.059 -0.120 0.000 1.174 205 L HN 0.849 nan 8.230 nan 0.000 0.434 206 T N 0.165 114.741 114.554 0.037 0.000 2.888 206 T HA 0.564 4.913 4.350 -0.002 0.000 0.288 206 T C -0.734 174.039 174.700 0.122 0.000 1.063 206 T CA -0.650 61.529 62.100 0.133 0.000 1.010 206 T CB 1.308 70.252 68.868 0.128 0.000 1.214 206 T HN 0.738 nan 8.240 nan 0.000 0.533 207 D N -0.217 120.295 120.400 0.187 0.000 4.736 207 D HA -0.150 4.489 4.640 -0.002 0.000 0.234 207 D C -0.947 175.296 176.300 -0.095 0.000 1.210 207 D CA 0.166 54.251 54.000 0.141 0.000 1.126 207 D CB -0.945 39.921 40.800 0.110 0.000 0.669 207 D HN 0.555 nan 8.370 nan 0.000 0.319 208 F N 1.132 121.059 119.950 -0.039 0.000 2.730 208 F HA 0.348 4.874 4.527 -0.002 0.000 0.295 208 F C 2.177 177.956 175.800 -0.035 0.000 1.143 208 F CA 0.209 58.142 58.000 -0.111 0.000 1.367 208 F CB 0.645 39.609 39.000 -0.059 0.000 0.970 208 F HN 0.394 nan 8.300 nan 0.000 0.514 209 G N -0.724 108.145 108.800 0.115 0.000 2.470 209 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.220 209 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.220 209 G C 1.247 176.121 174.900 -0.043 0.000 1.121 209 G CA 0.751 45.895 45.100 0.073 0.000 0.766 209 G HN 0.399 nan 8.290 nan 0.000 0.553 210 F N 0.641 120.524 119.950 -0.112 0.000 2.728 210 F HA 0.541 5.067 4.527 -0.001 0.000 0.314 210 F C 1.665 177.402 175.800 -0.106 0.000 1.094 210 F CA -0.579 57.362 58.000 -0.098 0.000 1.217 210 F CB 0.589 39.525 39.000 -0.107 0.000 1.056 210 F HN 0.138 nan 8.300 nan 0.000 0.577 211 A N 1.675 124.501 122.820 0.010 0.000 2.520 211 A HA 0.291 4.610 4.320 -0.002 0.000 0.235 211 A C 0.182 177.810 177.584 0.073 0.000 1.065 211 A CA 0.345 52.398 52.037 0.027 0.000 0.764 211 A CB 0.212 19.291 19.000 0.133 0.000 1.002 211 A HN 0.285 nan 8.150 nan 0.000 0.502 212 K N 1.398 121.844 120.400 0.076 0.000 2.523 212 K HA 0.288 4.607 4.320 -0.002 0.000 0.257 212 K C -0.840 175.792 176.600 0.054 0.000 0.932 212 K CA -0.487 55.832 56.287 0.053 0.000 0.812 212 K CB 1.674 34.196 32.500 0.037 0.000 1.326 212 K HN 0.868 nan 8.250 nan 0.000 0.433 213 E N 0.718 120.942 120.200 0.040 0.000 2.373 213 E HA 0.010 4.359 4.350 -0.002 0.000 0.267 213 E C 0.519 177.123 176.600 0.006 0.000 1.032 213 E CA 0.157 56.574 56.400 0.028 0.000 0.889 213 E CB 0.993 30.707 29.700 0.023 0.000 0.984 213 E HN 0.658 nan 8.360 nan 0.000 0.425 214 T N -1.395 113.155 114.554 -0.007 0.000 3.107 214 T HA 0.026 4.375 4.350 -0.002 0.000 0.249 214 T C 0.741 175.423 174.700 -0.029 0.000 1.096 214 T CA 0.017 62.100 62.100 -0.028 0.000 1.012 214 T CB -0.004 68.831 68.868 -0.055 0.000 0.977 214 T HN 0.470 nan 8.240 nan 0.000 0.527 230 V N 3.479 123.515 119.914 0.204 0.000 3.014 230 V HA -0.008 4.111 4.120 -0.002 0.000 0.287 230 V C 1.038 177.176 176.094 0.074 0.000 1.114 230 V CA 0.282 62.644 62.300 0.104 0.000 1.259 230 V CB -1.492 30.376 31.823 0.075 0.000 0.794 230 V HN 0.361 nan 8.190 nan 0.000 0.438 231 A N 7.543 130.401 122.820 0.063 0.000 2.492 231 A HA 0.334 4.653 4.320 -0.002 0.000 0.236 231 A C -0.465 177.138 177.584 0.033 0.000 1.078 231 A CA -0.481 51.583 52.037 0.045 0.000 0.773 231 A CB -0.238 18.787 19.000 0.041 0.000 1.023 231 A HN 0.706 nan 8.150 nan 0.000 0.504 232 P HA -0.104 nan 4.420 nan 0.000 0.218 232 P C 0.701 178.012 177.300 0.018 0.000 1.149 232 P CA 1.539 64.652 63.100 0.022 0.000 0.817 232 P CB 0.102 31.816 31.700 0.023 0.000 0.785 233 E N -0.671 119.541 120.200 0.020 0.000 2.150 233 E HA -0.088 4.261 4.350 -0.002 0.000 0.193 233 E C 1.754 178.361 176.600 0.012 0.000 0.985 233 E CA 0.825 57.235 56.400 0.015 0.000 0.814 233 E CB -1.100 28.611 29.700 0.018 0.000 0.752 233 E HN 0.069 nan 8.360 nan 0.000 0.466 234 V N 0.979 120.903 119.914 0.016 0.000 3.041 234 V HA -0.063 4.056 4.120 -0.002 0.000 0.260 234 V C 1.024 177.125 176.094 0.012 0.000 1.105 234 V CA 0.821 63.129 62.300 0.014 0.000 1.125 234 V CB -0.445 31.390 31.823 0.020 0.000 0.730 234 V HN 0.252 nan 8.190 nan 0.000 0.479 235 L N 1.850 123.081 121.223 0.012 0.000 2.598 235 L HA 0.598 4.937 4.340 -0.002 0.000 0.241 235 L C 0.746 177.617 176.870 0.002 0.000 1.244 235 L CA 0.080 54.925 54.840 0.009 0.000 1.198 235 L CB -0.503 41.562 42.059 0.011 0.000 1.448 235 L HN 0.363 nan 8.230 nan 0.000 0.406 236 G N 1.384 110.183 108.800 -0.001 0.000 2.777 236 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.686 236 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.686 236 G C -2.335 172.558 174.900 -0.012 0.000 1.177 236 G CA -1.033 44.062 45.100 -0.008 0.000 0.775 236 G HN 0.344 nan 8.290 nan 0.000 0.613 237 P HA 0.114 nan 4.420 nan 0.000 0.198 237 P C 0.587 177.866 177.300 -0.035 0.000 1.043 237 P CA 1.329 64.412 63.100 -0.028 0.000 0.892 237 P CB -0.013 31.665 31.700 -0.037 0.000 0.701 238 E N -1.519 118.651 120.200 -0.049 0.000 7.468 238 E HA -0.130 4.219 4.350 -0.002 0.000 0.282 238 E C -0.123 176.424 176.600 -0.088 0.000 0.816 238 E CA -0.130 56.235 56.400 -0.058 0.000 1.479 238 E CB -0.410 29.267 29.700 -0.039 0.000 0.915 238 E HN 0.324 nan 8.360 nan 0.000 0.264 239 K N 3.436 123.754 120.400 -0.138 0.000 2.894 239 K HA 0.163 4.482 4.320 -0.002 0.000 0.325 239 K C 0.658 177.156 176.600 -0.171 0.000 0.984 239 K CA -0.008 56.108 56.287 -0.284 0.000 1.266 239 K CB -0.020 32.265 32.500 -0.358 0.000 1.423 239 K HN 0.520 nan 8.250 nan 0.000 0.614 240 Y N 0.832 121.116 120.300 -0.026 0.000 2.495 240 Y HA 0.063 4.612 4.550 -0.002 0.000 0.293 240 Y C 0.989 176.871 175.900 -0.030 0.000 1.186 240 Y CA -0.719 57.365 58.100 -0.027 0.000 1.266 240 Y CB -0.165 38.279 38.460 -0.027 0.000 1.101 240 Y HN 0.439 nan 8.280 nan 0.000 0.517 241 D N 1.409 121.844 120.400 0.058 0.000 2.133 241 D HA -0.188 4.451 4.640 -0.002 0.000 0.195 241 D C 1.645 177.958 176.300 0.022 0.000 0.997 241 D CA 1.417 55.437 54.000 0.033 0.000 0.840 241 D CB 0.091 40.889 40.800 -0.004 0.000 0.947 241 D HN 0.433 nan 8.370 nan 0.000 0.452 242 K N 0.670 121.038 120.400 -0.052 0.000 2.062 242 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 242 K C 2.263 178.891 176.600 0.047 0.000 1.051 242 K CA 1.124 57.303 56.287 -0.179 0.000 0.941 242 K CB -0.047 32.184 32.500 -0.449 0.000 0.719 242 K HN 0.074 nan 8.250 nan 0.000 0.440 243 S N 0.311 116.057 115.700 0.078 0.000 2.547 243 S HA -0.138 4.331 4.470 -0.002 0.000 0.235 243 S C 2.077 176.751 174.600 0.124 0.000 0.980 243 S CA 0.936 59.202 58.200 0.111 0.000 0.941 243 S CB -0.636 62.614 63.200 0.084 0.000 0.763 243 S HN 0.447 nan 8.310 nan 0.000 0.532 244 C N 1.031 120.400 119.300 0.115 0.000 2.512 244 C HA 0.135 4.594 4.460 -0.002 0.000 0.276 244 C C 2.069 177.148 174.990 0.147 0.000 1.368 244 C CA 0.422 59.502 59.018 0.102 0.000 1.755 244 C CB -1.091 26.688 27.740 0.064 0.000 2.008 244 C HN 0.503 nan 8.230 nan 0.000 0.511 245 D N 0.966 121.460 120.400 0.156 0.000 2.144 245 D HA -0.079 4.560 4.640 -0.002 0.000 0.200 245 D C 2.198 178.537 176.300 0.066 0.000 0.978 245 D CA 1.217 55.290 54.000 0.123 0.000 0.833 245 D CB -0.301 40.609 40.800 0.182 0.000 0.961 245 D HN 0.398 nan 8.370 nan 0.000 0.470 246 M N -0.344 119.315 119.600 0.099 0.000 2.159 246 M HA -0.136 4.343 4.480 -0.002 0.000 0.263 246 M C 2.095 178.431 176.300 0.059 0.000 1.063 246 M CA 0.766 56.082 55.300 0.026 0.000 1.110 246 M CB -1.178 31.466 32.600 0.073 0.000 1.374 246 M HN 0.320 nan 8.290 nan 0.000 0.411 247 W N 1.568 122.844 121.300 -0.041 0.000 2.354 247 W HA -0.198 4.462 4.660 -0.001 0.000 0.315 247 W C 2.077 178.566 176.519 -0.050 0.000 1.206 247 W CA 2.031 59.352 57.345 -0.041 0.000 1.290 247 W CB -0.615 28.821 29.460 -0.040 0.000 1.152 247 W HN 0.236 nan 8.180 nan 0.000 0.489 248 S N 1.638 117.434 115.700 0.160 0.000 2.380 248 S HA -0.276 4.193 4.470 -0.002 0.000 0.229 248 S C 1.758 176.299 174.600 -0.098 0.000 1.043 248 S CA 1.849 60.065 58.200 0.027 0.000 1.038 248 S CB -0.998 62.220 63.200 0.031 0.000 0.872 248 S HN 0.223 nan 8.310 nan 0.000 0.456 249 L N 1.697 122.840 121.223 -0.133 0.000 2.046 249 L HA -0.023 4.316 4.340 -0.002 0.000 0.208 249 L C 2.449 179.231 176.870 -0.148 0.000 1.077 249 L CA 1.782 56.510 54.840 -0.187 0.000 0.747 249 L CB -1.296 40.544 42.059 -0.365 0.000 0.896 249 L HN 0.371 nan 8.230 nan 0.000 0.432 250 G N -1.483 107.194 108.800 -0.205 0.000 2.421 250 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.216 250 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.216 250 G C 1.580 176.327 174.900 -0.255 0.000 1.171 250 G CA 1.043 46.002 45.100 -0.234 0.000 0.775 250 G HN 0.286 nan 8.290 nan 0.000 0.543 251 V N 1.090 120.771 119.914 -0.389 0.000 2.332 251 V HA -0.176 3.943 4.120 -0.002 0.000 0.248 251 V C 2.780 178.858 176.094 -0.027 0.000 1.055 251 V CA 1.629 63.763 62.300 -0.278 0.000 1.038 251 V CB -0.395 31.276 31.823 -0.252 0.000 0.651 251 V HN 0.390 nan 8.190 nan 0.000 0.450 252 I N -0.895 119.690 120.570 0.025 0.000 2.252 252 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 252 I C 2.504 178.754 176.117 0.221 0.000 1.102 252 I CA 1.901 63.304 61.300 0.172 0.000 1.385 252 I CB -0.263 37.813 38.000 0.127 0.000 1.064 252 I HN 0.303 nan 8.210 nan 0.000 0.414 253 M N -0.420 119.274 119.600 0.157 0.000 2.159 253 M HA -0.295 4.184 4.480 -0.002 0.000 0.263 253 M C 2.442 178.872 176.300 0.217 0.000 1.063 253 M CA 1.968 57.387 55.300 0.199 0.000 1.110 253 M CB -0.252 32.448 32.600 0.167 0.000 1.374 253 M HN 0.231 nan 8.290 nan 0.000 0.411 254 Y N 0.936 121.277 120.300 0.068 0.000 2.145 254 Y HA -0.236 4.313 4.550 -0.001 0.000 0.286 254 Y C 1.856 177.797 175.900 0.068 0.000 1.145 254 Y CA 2.163 60.345 58.100 0.137 0.000 1.148 254 Y CB -0.304 38.112 38.460 -0.075 0.000 0.981 254 Y HN 0.203 nan 8.280 nan 0.000 0.507 255 I N -0.375 120.332 120.570 0.228 0.000 2.286 255 I HA -0.323 3.846 4.170 -0.002 0.000 0.248 255 I C 2.323 178.429 176.117 -0.019 0.000 1.115 255 I CA 1.138 62.457 61.300 0.031 0.000 1.392 255 I CB -0.428 37.545 38.000 -0.045 0.000 1.065 255 I HN 0.257 nan 8.210 nan 0.000 0.418 256 L N 0.132 121.471 121.223 0.195 0.000 2.265 256 L HA -0.176 4.163 4.340 -0.002 0.000 0.215 256 L C 2.171 179.148 176.870 0.178 0.000 1.117 256 L CA 1.190 56.219 54.840 0.315 0.000 0.782 256 L CB -0.111 42.188 42.059 0.401 0.000 0.914 256 L HN 0.329 nan 8.230 nan 0.000 0.441 257 L N -1.628 119.545 121.223 -0.083 0.000 2.554 257 L HA -0.033 4.306 4.340 -0.002 0.000 0.225 257 L C 1.899 178.372 176.870 -0.662 0.000 1.104 257 L CA 0.161 54.790 54.840 -0.351 0.000 0.866 257 L CB 0.210 41.956 42.059 -0.522 0.000 1.047 257 L HN 0.486 nan 8.230 nan 0.000 0.468 258 C N -4.752 114.163 119.300 -0.640 0.000 4.304 258 C HA 0.632 5.091 4.460 -0.002 0.000 0.455 258 C C 1.545 176.282 174.990 -0.422 0.000 1.625 258 C CA 0.114 58.705 59.018 -0.711 0.000 2.132 258 C CB 0.633 27.676 27.740 -1.163 0.000 3.225 258 C HN 0.532 nan 8.230 nan 0.000 0.669 259 G N 0.721 109.308 108.800 -0.355 0.000 2.195 259 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.224 259 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.224 259 G C -0.289 174.514 174.900 -0.161 0.000 0.990 259 G CA 0.657 45.610 45.100 -0.245 0.000 0.639 259 G HN 1.441 nan 8.290 nan 0.000 0.514 260 Y N -0.820 119.465 120.300 -0.025 0.000 2.576 260 Y HA 0.863 5.412 4.550 -0.002 0.000 0.346 260 Y C -2.680 173.329 175.900 0.182 0.000 1.018 260 Y CA -3.151 54.994 58.100 0.076 0.000 1.050 260 Y CB 0.873 39.407 38.460 0.124 0.000 1.280 260 Y HN 0.053 nan 8.280 nan 0.000 0.474 261 P HA 0.164 nan 4.420 nan 0.000 0.274 261 P C -2.265 174.824 177.300 -0.351 0.000 1.237 261 P CA -1.730 61.374 63.100 0.006 0.000 0.793 261 P CB 1.260 32.965 31.700 0.008 0.000 0.977 262 P HA 0.019 nan 4.420 nan 0.000 0.225 262 P C -0.189 176.356 177.300 -1.258 0.000 1.156 262 P CA 1.089 63.203 63.100 -1.645 0.000 0.787 262 P CB 0.136 30.415 31.700 -2.368 0.000 0.802 263 F N -1.136 118.571 119.950 -0.405 0.000 2.449 263 F HA 0.389 4.915 4.527 -0.001 0.000 0.342 263 F C 1.013 176.737 175.800 -0.126 0.000 1.127 263 F CA -1.098 56.788 58.000 -0.190 0.000 0.975 263 F CB 1.081 40.043 39.000 -0.064 0.000 1.146 263 F HN -0.216 nan 8.300 nan 0.000 0.444 264 Y N 0.539 120.952 120.300 0.189 0.000 2.616 264 Y HA 0.312 4.861 4.550 -0.002 0.000 0.389 264 Y C 1.552 177.514 175.900 0.104 0.000 1.342 264 Y CA 0.562 58.738 58.100 0.126 0.000 1.625 264 Y CB 1.134 39.647 38.460 0.088 0.000 1.685 264 Y HN 0.590 nan 8.280 nan 0.000 0.650 265 S N -1.323 114.564 115.700 0.312 0.000 3.552 265 S HA 0.265 4.734 4.470 -0.002 0.000 0.251 265 S C -0.491 174.162 174.600 0.087 0.000 1.119 265 S CA 0.329 58.624 58.200 0.159 0.000 0.830 265 S CB 0.017 63.291 63.200 0.123 0.000 0.946 265 S HN 0.829 nan 8.310 nan 0.000 0.470 273 P HA 0.134 nan 4.420 nan 0.000 0.225 273 P C 1.270 178.575 177.300 0.009 0.000 1.148 273 P CA 1.393 64.498 63.100 0.008 0.000 0.779 273 P CB -0.705 30.997 31.700 0.004 0.000 0.780 274 G N -0.447 108.365 108.800 0.021 0.000 2.920 274 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.208 274 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.208 274 G C 1.340 176.268 174.900 0.048 0.000 1.159 274 G CA 0.053 45.170 45.100 0.028 0.000 0.784 274 G HN 0.235 nan 8.290 nan 0.000 0.535 275 M N 0.165 119.798 119.600 0.055 0.000 2.123 275 M HA 0.125 4.604 4.480 -0.002 0.000 0.263 275 M C 2.415 178.721 176.300 0.010 0.000 1.069 275 M CA 1.415 56.761 55.300 0.077 0.000 1.133 275 M CB -0.183 32.473 32.600 0.093 0.000 1.356 275 M HN 0.157 nan 8.290 nan 0.000 0.415 276 K N -0.208 120.180 120.400 -0.019 0.000 2.127 276 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 276 K C 1.566 178.116 176.600 -0.083 0.000 1.047 276 K CA 2.279 58.527 56.287 -0.065 0.000 0.927 276 K CB -0.141 32.330 32.500 -0.049 0.000 0.716 276 K HN 0.610 nan 8.250 nan 0.000 0.450 277 T N -1.474 113.055 114.554 -0.042 0.000 2.978 277 T HA 0.028 4.377 4.350 -0.002 0.000 0.262 277 T C 1.735 176.421 174.700 -0.024 0.000 1.063 277 T CA 0.340 62.418 62.100 -0.037 0.000 1.140 277 T CB -0.111 68.748 68.868 -0.014 0.000 0.886 277 T HN 0.221 nan 8.240 nan 0.000 0.470 278 R N 0.528 121.037 120.500 0.014 0.000 2.189 278 R HA 0.174 4.513 4.340 -0.002 0.000 0.223 278 R C 2.204 178.498 176.300 -0.010 0.000 1.092 278 R CA 0.865 57.019 56.100 0.091 0.000 0.989 278 R CB -0.499 29.932 30.300 0.220 0.000 0.876 278 R HN 0.447 nan 8.270 nan 0.000 0.457 279 I N 0.818 121.215 120.570 -0.290 0.000 2.277 279 I HA -0.241 3.928 4.170 -0.002 0.000 0.243 279 I C 2.496 178.404 176.117 -0.348 0.000 1.094 279 I CA 1.194 62.090 61.300 -0.672 0.000 1.393 279 I CB -0.179 37.435 38.000 -0.643 0.000 1.078 279 I HN 0.137 nan 8.210 nan 0.000 0.417 280 R N 0.584 120.947 120.500 -0.228 0.000 2.148 280 R HA -0.061 4.278 4.340 -0.002 0.000 0.227 280 R C 1.974 178.228 176.300 -0.078 0.000 1.103 280 R CA 1.036 57.035 56.100 -0.167 0.000 0.983 280 R CB -0.386 29.832 30.300 -0.138 0.000 0.874 280 R HN 0.238 nan 8.270 nan 0.000 0.451 281 M N 0.503 120.085 119.600 -0.031 0.000 2.388 281 M HA 0.145 4.624 4.480 -0.002 0.000 0.265 281 M C 0.950 177.299 176.300 0.082 0.000 1.088 281 M CA 1.316 56.628 55.300 0.020 0.000 1.134 281 M CB -0.334 32.283 32.600 0.029 0.000 1.384 281 M HN 0.600 nan 8.290 nan 0.000 0.447 282 G N 2.175 111.073 108.800 0.162 0.000 2.248 282 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.263 282 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.263 282 G C -0.252 174.851 174.900 0.338 0.000 1.082 282 G CA -0.104 45.217 45.100 0.369 0.000 0.863 282 G HN 0.508 nan 8.290 nan 0.000 0.495 283 Q N -0.389 119.625 119.800 0.356 0.000 2.390 283 Q HA 0.621 4.960 4.340 -0.002 0.000 0.249 283 Q C 0.014 176.152 176.000 0.229 0.000 0.996 283 Q CA -0.623 55.285 55.803 0.174 0.000 0.899 283 Q CB 0.606 29.420 28.738 0.126 0.000 1.216 283 Q HN 0.785 nan 8.270 nan 0.000 0.465 284 Y N -0.585 119.638 120.300 -0.129 0.000 2.670 284 Y HA 0.712 5.261 4.550 -0.002 0.000 0.334 284 Y C -0.889 174.772 175.900 -0.398 0.000 1.185 284 Y CA -1.280 56.589 58.100 -0.385 0.000 1.053 284 Y CB 1.533 39.471 38.460 -0.870 0.000 1.298 284 Y HN 0.306 nan 8.280 nan 0.000 0.459 285 E N 0.046 120.072 120.200 -0.291 0.000 2.456 285 E HA 0.506 4.855 4.350 -0.002 0.000 0.276 285 E C -1.995 174.270 176.600 -0.559 0.000 0.981 285 E CA -1.090 55.061 56.400 -0.413 0.000 0.814 285 E CB 2.438 32.047 29.700 -0.152 0.000 1.382 285 E HN 0.560 nan 8.360 nan 0.000 0.459 286 F N 1.868 121.648 119.950 -0.284 0.000 2.366 286 F HA 0.303 4.829 4.527 -0.002 0.000 0.328 286 F C -2.041 173.648 175.800 -0.184 0.000 1.180 286 F CA -1.771 55.804 58.000 -0.708 0.000 1.232 286 F CB 0.506 39.039 39.000 -0.778 0.000 1.513 286 F HN 0.018 nan 8.300 nan 0.000 0.540 287 P HA 0.076 nan 4.420 nan 0.000 0.274 287 P C -0.360 177.145 177.300 0.341 0.000 1.231 287 P CA -0.276 62.981 63.100 0.262 0.000 0.790 287 P CB 0.829 32.684 31.700 0.258 0.000 0.951 288 N N 2.419 121.239 118.700 0.200 0.000 2.483 288 N HA 0.146 4.886 4.740 -0.002 0.000 0.269 288 N C -1.317 174.250 175.510 0.096 0.000 1.209 288 N CA -1.199 51.934 53.050 0.138 0.000 0.969 288 N CB 0.035 38.577 38.487 0.092 0.000 1.173 288 N HN 0.383 nan 8.380 nan 0.000 0.475 289 P HA 0.093 nan 4.420 nan 0.000 0.235 289 P C 0.326 177.481 177.300 -0.242 0.000 1.177 289 P CA 0.712 63.785 63.100 -0.045 0.000 0.785 289 P CB 0.572 32.266 31.700 -0.011 0.000 0.885 290 E N -0.280 119.722 120.200 -0.329 0.000 2.077 290 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 290 E C 1.152 177.493 176.600 -0.432 0.000 0.989 290 E CA 1.390 57.415 56.400 -0.625 0.000 0.800 290 E CB -0.739 28.695 29.700 -0.444 0.000 0.746 290 E HN 0.393 nan 8.360 nan 0.000 0.452 291 W N 0.397 121.627 121.300 -0.117 0.000 3.290 291 W HA 0.128 4.787 4.660 -0.002 0.000 0.287 291 W C 1.723 178.199 176.519 -0.073 0.000 1.288 291 W CA 0.482 57.776 57.345 -0.086 0.000 1.725 291 W CB 0.125 29.584 29.460 -0.000 0.000 1.103 291 W HN 0.018 nan 8.180 nan 0.000 0.670 292 S N -0.707 115.052 115.700 0.098 0.000 2.481 292 S HA -0.135 4.334 4.470 -0.002 0.000 0.231 292 S C 1.481 176.105 174.600 0.040 0.000 0.996 292 S CA 1.205 59.448 58.200 0.072 0.000 0.942 292 S CB -0.023 63.210 63.200 0.055 0.000 0.768 292 S HN 0.178 nan 8.310 nan 0.000 0.520 293 E N 0.903 121.114 120.200 0.018 0.000 2.340 293 E HA 0.222 4.571 4.350 -0.002 0.000 0.194 293 E C -0.105 176.490 176.600 -0.009 0.000 0.996 293 E CA -0.067 56.336 56.400 0.006 0.000 0.869 293 E CB 0.275 29.975 29.700 0.001 0.000 0.835 293 E HN 0.325 nan 8.360 nan 0.000 0.493 294 V N 2.599 122.504 119.914 -0.015 0.000 2.508 294 V HA 0.063 4.182 4.120 -0.002 0.000 0.281 294 V C 0.306 176.380 176.094 -0.033 0.000 1.041 294 V CA -0.269 62.014 62.300 -0.029 0.000 1.016 294 V CB 0.852 32.668 31.823 -0.012 0.000 0.984 294 V HN 0.255 nan 8.190 nan 0.000 0.478 295 S N 2.917 118.588 115.700 -0.049 0.000 2.568 295 S HA 0.032 4.501 4.470 -0.002 0.000 0.282 295 S C 1.027 175.555 174.600 -0.120 0.000 1.338 295 S CA -0.129 58.035 58.200 -0.059 0.000 1.045 295 S CB 0.854 64.040 63.200 -0.023 0.000 0.873 295 S HN 0.822 nan 8.310 nan 0.000 0.516 296 E N 0.998 121.137 120.200 -0.102 0.000 2.204 296 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 296 E C 1.771 178.285 176.600 -0.142 0.000 0.990 296 E CA 1.685 58.005 56.400 -0.133 0.000 0.821 296 E CB -0.252 29.400 29.700 -0.081 0.000 0.750 296 E HN 0.855 nan 8.360 nan 0.000 0.477 297 E N -0.555 119.581 120.200 -0.106 0.000 2.110 297 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 297 E C 1.788 178.273 176.600 -0.191 0.000 0.988 297 E CA 1.422 57.779 56.400 -0.071 0.000 0.804 297 E CB 0.183 29.888 29.700 0.008 0.000 0.745 297 E HN 0.250 nan 8.360 nan 0.000 0.458 298 V N 1.163 120.853 119.914 -0.373 0.000 2.346 298 V HA -0.189 3.930 4.120 -0.002 0.000 0.244 298 V C 2.229 178.061 176.094 -0.437 0.000 1.037 298 V CA 1.709 63.630 62.300 -0.632 0.000 1.029 298 V CB -0.434 30.908 31.823 -0.803 0.000 0.663 298 V HN 0.168 nan 8.190 nan 0.000 0.454 299 K N -0.453 119.691 120.400 -0.428 0.000 2.113 299 K HA -0.232 4.087 4.320 -0.002 0.000 0.208 299 K C 2.125 178.552 176.600 -0.290 0.000 1.047 299 K CA 1.845 57.749 56.287 -0.639 0.000 0.928 299 K CB -0.292 31.623 32.500 -0.975 0.000 0.716 299 K HN 0.265 nan 8.250 nan 0.000 0.446 300 M N 0.718 120.204 119.600 -0.191 0.000 2.200 300 M HA -0.061 4.418 4.480 -0.002 0.000 0.265 300 M C 1.829 178.118 176.300 -0.019 0.000 1.066 300 M CA 1.094 56.360 55.300 -0.057 0.000 1.127 300 M CB -0.191 32.393 32.600 -0.027 0.000 1.379 300 M HN 0.104 nan 8.290 nan 0.000 0.420 301 L N -0.098 121.063 121.223 -0.103 0.000 2.027 301 L HA -0.088 4.251 4.340 -0.002 0.000 0.206 301 L C 2.062 178.903 176.870 -0.048 0.000 1.074 301 L CA 1.869 56.630 54.840 -0.131 0.000 0.745 301 L CB -0.718 41.074 42.059 -0.445 0.000 0.898 301 L HN 0.361 nan 8.230 nan 0.000 0.433 302 I N -0.760 119.777 120.570 -0.056 0.000 2.226 302 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 302 I C 2.696 178.867 176.117 0.089 0.000 1.100 302 I CA 1.210 62.529 61.300 0.032 0.000 1.374 302 I CB -0.386 37.696 38.000 0.136 0.000 1.057 302 I HN 0.267 nan 8.210 nan 0.000 0.413 303 R N 0.554 121.162 120.500 0.180 0.000 2.105 303 R HA -0.205 4.134 4.340 -0.002 0.000 0.239 303 R C 1.939 178.331 176.300 0.153 0.000 1.135 303 R CA 1.831 58.075 56.100 0.239 0.000 0.967 303 R CB -0.300 30.131 30.300 0.219 0.000 0.861 303 R HN 0.343 nan 8.270 nan 0.000 0.442 304 N N -0.262 118.501 118.700 0.106 0.000 2.416 304 N HA -0.005 4.734 4.740 -0.002 0.000 0.177 304 N C 1.331 176.901 175.510 0.100 0.000 1.036 304 N CA 0.415 53.527 53.050 0.103 0.000 0.901 304 N CB 0.248 38.796 38.487 0.102 0.000 0.976 304 N HN 0.125 nan 8.380 nan 0.000 0.444 305 L N -0.393 120.867 121.223 0.063 0.000 2.375 305 L HA 0.131 4.470 4.340 -0.002 0.000 0.215 305 L C 0.959 177.828 176.870 -0.001 0.000 1.108 305 L CA 0.415 55.274 54.840 0.032 0.000 0.830 305 L CB 0.108 42.150 42.059 -0.030 0.000 0.959 305 L HN 0.183 nan 8.230 nan 0.000 0.457 306 L N -0.185 121.006 121.223 -0.052 0.000 2.685 306 L HA 0.114 4.454 4.340 -0.002 0.000 0.233 306 L C 0.445 177.500 176.870 0.308 0.000 1.173 306 L CA -0.078 54.674 54.840 -0.147 0.000 0.961 306 L CB -0.179 41.583 42.059 -0.494 0.000 1.217 306 L HN 0.077 nan 8.230 nan 0.000 0.478 307 K N 0.647 121.213 120.400 0.277 0.000 2.451 307 K HA -0.016 4.303 4.320 -0.002 0.000 0.280 307 K C 1.497 178.271 176.600 0.289 0.000 1.020 307 K CA 0.326 56.766 56.287 0.254 0.000 1.008 307 K CB 1.092 33.684 32.500 0.154 0.000 0.917 307 K HN 0.150 nan 8.250 nan 0.000 0.478 308 T N -1.034 113.644 114.554 0.207 0.000 2.904 308 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 308 T C 0.760 175.425 174.700 -0.058 0.000 1.059 308 T CA 0.539 62.671 62.100 0.053 0.000 1.137 308 T CB 0.035 68.913 68.868 0.017 0.000 0.879 308 T HN 0.488 nan 8.240 nan 0.000 0.467 309 E N 3.776 123.960 120.200 -0.027 0.000 2.166 309 E HA 0.196 4.545 4.350 -0.002 0.000 0.279 309 E C -1.445 175.090 176.600 -0.108 0.000 1.095 309 E CA -2.914 53.433 56.400 -0.087 0.000 0.888 309 E CB 1.126 30.796 29.700 -0.050 0.000 1.041 309 E HN 0.133 nan 8.360 nan 0.000 0.414 310 P HA -0.213 nan 4.420 nan 0.000 0.216 310 P C 0.993 178.214 177.300 -0.130 0.000 1.150 310 P CA 1.732 64.694 63.100 -0.229 0.000 0.843 310 P CB -0.034 31.348 31.700 -0.530 0.000 0.787 311 T N -3.602 110.866 114.554 -0.143 0.000 3.023 311 T HA -0.054 4.295 4.350 -0.002 0.000 0.266 311 T C 1.979 176.684 174.700 0.008 0.000 1.093 311 T CA 0.626 62.705 62.100 -0.035 0.000 1.129 311 T CB -0.808 68.053 68.868 -0.013 0.000 0.899 311 T HN 0.135 nan 8.240 nan 0.000 0.491 312 Q N 0.221 120.023 119.800 0.004 0.000 2.364 312 Q HA 0.120 4.459 4.340 -0.002 0.000 0.207 312 Q C 1.115 177.151 176.000 0.060 0.000 0.970 312 Q CA 0.276 56.099 55.803 0.034 0.000 0.888 312 Q CB 0.064 28.823 28.738 0.035 0.000 0.951 312 Q HN 0.504 nan 8.270 nan 0.000 0.469 313 R N 0.769 121.308 120.500 0.064 0.000 2.594 313 R HA 0.155 4.494 4.340 -0.002 0.000 0.272 313 R C 0.060 176.419 176.300 0.098 0.000 1.074 313 R CA -0.167 55.989 56.100 0.094 0.000 1.105 313 R CB 0.535 30.898 30.300 0.104 0.000 1.008 313 R HN 0.113 nan 8.270 nan 0.000 0.472 314 M N 2.400 122.069 119.600 0.115 0.000 2.252 314 M HA 0.011 4.490 4.480 -0.002 0.000 0.333 314 M C 0.058 176.440 176.300 0.137 0.000 1.111 314 M CA 0.395 55.775 55.300 0.134 0.000 1.140 314 M CB 0.785 33.488 32.600 0.171 0.000 1.538 314 M HN 0.748 nan 8.290 nan 0.000 0.448 315 T N 1.420 116.060 114.554 0.143 0.000 2.874 315 T HA 0.230 4.579 4.350 -0.002 0.000 0.281 315 T C 0.827 175.635 174.700 0.181 0.000 0.994 315 T CA -0.900 61.290 62.100 0.151 0.000 1.015 315 T CB 0.973 69.920 68.868 0.131 0.000 1.028 315 T HN 0.718 nan 8.240 nan 0.000 0.523 316 I N 0.998 121.678 120.570 0.183 0.000 2.493 316 I HA -0.042 4.127 4.170 -0.002 0.000 0.254 316 I C 2.249 178.491 176.117 0.209 0.000 1.160 316 I CA 1.622 63.016 61.300 0.157 0.000 1.445 316 I CB -0.747 37.276 38.000 0.038 0.000 1.086 316 I HN 0.889 nan 8.210 nan 0.000 0.433 317 T N 0.112 114.768 114.554 0.169 0.000 2.812 317 T HA -0.105 4.244 4.350 -0.002 0.000 0.264 317 T C 1.675 176.463 174.700 0.147 0.000 1.042 317 T CA 1.482 63.666 62.100 0.140 0.000 1.140 317 T CB -0.209 68.720 68.868 0.102 0.000 0.870 317 T HN 0.441 nan 8.240 nan 0.000 0.445 318 E N 0.454 120.749 120.200 0.158 0.000 2.153 318 E HA -0.086 4.263 4.350 -0.002 0.000 0.194 318 E C 1.744 178.467 176.600 0.204 0.000 0.988 318 E CA 0.809 57.302 56.400 0.154 0.000 0.811 318 E CB -0.255 29.535 29.700 0.149 0.000 0.746 318 E HN 0.504 nan 8.360 nan 0.000 0.466 319 F N 1.000 121.012 119.950 0.104 0.000 2.113 319 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 319 F C 2.049 177.920 175.800 0.119 0.000 1.103 319 F CA 1.135 59.200 58.000 0.109 0.000 1.248 319 F CB 0.081 39.121 39.000 0.066 0.000 0.999 319 F HN -0.072 nan 8.300 nan 0.000 0.475 320 M N 0.255 119.957 119.600 0.170 0.000 2.460 320 M HA -0.110 4.369 4.480 -0.002 0.000 0.263 320 M C 1.049 177.347 176.300 -0.003 0.000 1.071 320 M CA 0.945 56.276 55.300 0.052 0.000 1.096 320 M CB -1.205 31.476 32.600 0.134 0.000 1.408 320 M HN 0.220 nan 8.290 nan 0.000 0.463 321 N N -0.660 118.058 118.700 0.031 0.000 2.280 321 N HA -0.035 4.704 4.740 -0.002 0.000 0.192 321 N C 0.404 175.920 175.510 0.010 0.000 1.109 321 N CA 0.153 53.214 53.050 0.018 0.000 0.855 321 N CB -0.071 38.433 38.487 0.029 0.000 0.974 321 N HN 0.362 nan 8.380 nan 0.000 0.482 322 H N 3.192 122.212 119.070 -0.084 0.000 2.886 322 H HA 0.041 4.596 4.556 -0.002 0.000 0.329 322 H C -1.366 173.936 175.328 -0.042 0.000 1.044 322 H CA -0.925 55.084 56.048 -0.064 0.000 1.456 322 H CB 1.457 31.154 29.762 -0.109 0.000 1.464 322 H HN 0.001 nan 8.280 nan 0.000 0.573 323 P HA -0.189 nan 4.420 nan 0.000 0.217 323 P C 1.567 178.971 177.300 0.173 0.000 1.148 323 P CA 1.142 64.251 63.100 0.015 0.000 0.828 323 P CB -0.160 31.499 31.700 -0.068 0.000 0.783 324 W N 0.447 121.881 121.300 0.223 0.000 2.425 324 W HA -0.095 4.564 4.660 -0.002 0.000 0.277 324 W C 1.913 178.408 176.519 -0.041 0.000 1.231 324 W CA 1.080 58.471 57.345 0.077 0.000 1.248 324 W CB -0.265 29.221 29.460 0.042 0.000 1.117 324 W HN -0.222 nan 8.180 nan 0.000 0.568 325 I N -0.708 119.875 120.570 0.021 0.000 2.556 325 I HA -0.197 3.972 4.170 -0.002 0.000 0.251 325 I C 2.311 178.335 176.117 -0.155 0.000 1.105 325 I CA 0.844 62.028 61.300 -0.193 0.000 1.436 325 I CB -1.351 36.456 38.000 -0.322 0.000 1.139 325 I HN -0.027 nan 8.210 nan 0.000 0.438 326 M N 0.595 120.147 119.600 -0.081 0.000 2.082 326 M HA -0.211 4.268 4.480 -0.002 0.000 0.258 326 M C 0.629 176.881 176.300 -0.079 0.000 1.071 326 M CA 1.816 57.078 55.300 -0.063 0.000 1.103 326 M CB -0.841 31.738 32.600 -0.036 0.000 1.307 326 M HN 0.226 nan 8.290 nan 0.000 0.409 327 Q N -0.293 119.455 119.800 -0.085 0.000 2.730 327 Q HA 0.217 4.556 4.340 -0.002 0.000 0.244 327 Q C 1.000 176.905 176.000 -0.158 0.000 1.176 327 Q CA -0.349 55.397 55.803 -0.096 0.000 1.024 327 Q CB 0.547 29.247 28.738 -0.064 0.000 1.215 327 Q HN 0.199 nan 8.270 nan 0.000 0.542 328 S N -0.051 115.530 115.700 -0.199 0.000 2.383 328 S HA -0.168 4.301 4.470 -0.002 0.000 0.229 328 S C 1.870 176.335 174.600 -0.225 0.000 1.030 328 S CA 1.905 59.935 58.200 -0.283 0.000 1.002 328 S CB -0.140 62.915 63.200 -0.242 0.000 0.829 328 S HN 0.766 nan 8.310 nan 0.000 0.467 329 T N -0.427 114.038 114.554 -0.147 0.000 3.148 329 T HA 0.170 4.519 4.350 -0.002 0.000 0.253 329 T C 1.082 175.726 174.700 -0.093 0.000 1.134 329 T CA 0.407 62.440 62.100 -0.111 0.000 1.051 329 T CB -0.106 68.715 68.868 -0.079 0.000 0.959 329 T HN 0.403 nan 8.240 nan 0.000 0.525 330 K N 1.181 121.522 120.400 -0.098 0.000 2.414 330 K HA 0.304 4.623 4.320 -0.002 0.000 0.204 330 K C -0.422 176.139 176.600 -0.064 0.000 1.026 330 K CA -0.226 56.021 56.287 -0.067 0.000 1.108 330 K CB 0.596 33.067 32.500 -0.049 0.000 0.855 330 K HN 0.188 nan 8.250 nan 0.000 0.517 331 V N 4.460 124.307 119.914 -0.111 0.000 2.498 331 V HA 0.227 4.346 4.120 -0.002 0.000 0.279 331 V C -2.095 173.963 176.094 -0.060 0.000 1.048 331 V CA -1.931 60.311 62.300 -0.097 0.000 0.967 331 V CB 1.162 32.819 31.823 -0.277 0.000 0.988 331 V HN 0.306 nan 8.190 nan 0.000 0.473 332 P HA -0.014 nan 4.420 nan 0.000 0.265 332 P C -0.048 177.230 177.300 -0.037 0.000 1.187 332 P CA 0.080 63.173 63.100 -0.012 0.000 0.766 332 P CB 0.586 32.296 31.700 0.016 0.000 0.820 333 Q N 0.036 119.809 119.800 -0.046 0.000 2.329 333 Q HA -0.002 4.337 4.340 -0.002 0.000 0.208 333 Q C 0.731 176.694 176.000 -0.062 0.000 0.934 333 Q CA 0.321 56.085 55.803 -0.064 0.000 0.951 333 Q CB -0.603 28.102 28.738 -0.055 0.000 1.017 333 Q HN 0.539 nan 8.270 nan 0.000 0.490 334 T N 2.081 116.608 114.554 -0.045 0.000 2.866 334 T HA 0.081 4.430 4.350 -0.002 0.000 0.293 334 T C -2.467 172.198 174.700 -0.058 0.000 1.005 334 T CA -1.107 60.970 62.100 -0.038 0.000 1.162 334 T CB 0.620 69.477 68.868 -0.019 0.000 0.968 334 T HN -0.021 nan 8.240 nan 0.000 0.530 335 P HA 0.373 nan 4.420 nan 0.000 0.279 335 P C -0.794 176.490 177.300 -0.028 0.000 1.239 335 P CA -0.766 62.303 63.100 -0.052 0.000 0.789 335 P CB 0.581 32.253 31.700 -0.047 0.000 0.933 336 L N 2.823 124.037 121.223 -0.016 0.000 2.331 336 L HA 0.344 4.683 4.340 -0.002 0.000 0.268 336 L C 1.554 178.482 176.870 0.095 0.000 1.015 336 L CA -0.537 54.328 54.840 0.042 0.000 0.807 336 L CB -0.278 41.776 42.059 -0.009 0.000 1.293 336 L HN 0.427 nan 8.230 nan 0.000 0.451 337 H N -0.925 118.097 119.070 -0.080 0.000 2.551 337 H HA 0.041 4.596 4.556 -0.002 0.000 0.266 337 H C 1.490 176.794 175.328 -0.041 0.000 0.977 337 H CA 0.777 56.794 56.048 -0.051 0.000 1.163 337 H CB -0.131 29.597 29.762 -0.057 0.000 1.381 337 H HN 0.630 nan 8.280 nan 0.000 0.581 338 T N -0.675 113.929 114.554 0.083 0.000 2.653 338 T HA -0.281 4.068 4.350 -0.002 0.000 0.268 338 T C 2.313 176.983 174.700 -0.050 0.000 1.035 338 T CA 1.825 63.929 62.100 0.006 0.000 1.154 338 T CB -0.411 68.516 68.868 0.097 0.000 0.862 338 T HN 0.368 nan 8.240 nan 0.000 0.441 339 S N 0.194 115.880 115.700 -0.023 0.000 2.359 339 S HA -0.138 4.331 4.470 -0.002 0.000 0.224 339 S C 2.200 176.758 174.600 -0.071 0.000 1.035 339 S CA 1.438 59.594 58.200 -0.073 0.000 1.018 339 S CB -0.191 62.994 63.200 -0.026 0.000 0.876 339 S HN 0.449 nan 8.310 nan 0.000 0.448 340 R N -0.040 120.435 120.500 -0.043 0.000 2.080 340 R HA 0.064 4.403 4.340 -0.002 0.000 0.222 340 R C 2.090 178.366 176.300 -0.040 0.000 1.107 340 R CA 1.182 57.257 56.100 -0.041 0.000 0.980 340 R CB -0.311 29.969 30.300 -0.033 0.000 0.879 340 R HN 0.347 nan 8.270 nan 0.000 0.439 341 V N 1.647 121.553 119.914 -0.014 0.000 2.688 341 V HA -0.226 3.893 4.120 -0.002 0.000 0.256 341 V C 2.098 178.129 176.094 -0.105 0.000 1.084 341 V CA 1.103 63.400 62.300 -0.006 0.000 1.103 341 V CB -0.400 31.466 31.823 0.072 0.000 0.688 341 V HN 0.276 nan 8.190 nan 0.000 0.480 342 L N 0.558 121.676 121.223 -0.175 0.000 2.127 342 L HA -0.053 4.286 4.340 -0.002 0.000 0.203 342 L C 2.504 179.209 176.870 -0.274 0.000 1.080 342 L CA 1.866 56.511 54.840 -0.326 0.000 0.768 342 L CB -0.667 41.193 42.059 -0.332 0.000 0.924 342 L HN 0.443 nan 8.230 nan 0.000 0.444 343 K N -1.198 119.107 120.400 -0.160 0.000 2.103 343 K HA -0.142 4.177 4.320 -0.002 0.000 0.204 343 K C 1.793 178.346 176.600 -0.079 0.000 1.052 343 K CA 1.287 57.510 56.287 -0.107 0.000 0.945 343 K CB -0.495 31.965 32.500 -0.068 0.000 0.722 343 K HN 0.210 nan 8.250 nan 0.000 0.443 344 E N 0.809 120.969 120.200 -0.068 0.000 2.515 344 E HA -0.135 4.214 4.350 -0.002 0.000 0.201 344 E C 0.028 176.607 176.600 -0.035 0.000 1.071 344 E CA 0.457 56.834 56.400 -0.038 0.000 0.880 344 E CB 0.191 29.878 29.700 -0.021 0.000 0.828 344 E HN 0.211 nan 8.360 nan 0.000 0.540 345 D N -0.667 119.690 120.400 -0.070 0.000 2.908 345 D HA 0.084 4.723 4.640 -0.002 0.000 0.361 345 D C 0.499 176.774 176.300 -0.041 0.000 1.416 345 D CA -0.097 53.876 54.000 -0.046 0.000 0.796 345 D CB 0.299 41.065 40.800 -0.057 0.000 1.185 345 D HN -0.097 nan 8.370 nan 0.000 0.451 346 K N 0.271 120.660 120.400 -0.019 0.000 2.209 346 K HA -0.106 4.213 4.320 -0.002 0.000 0.204 346 K C 1.664 178.339 176.600 0.123 0.000 1.048 346 K CA 1.153 57.460 56.287 0.033 0.000 0.940 346 K CB 0.461 32.977 32.500 0.025 0.000 0.729 346 K HN 0.105 nan 8.250 nan 0.000 0.451 347 E N 0.792 121.054 120.200 0.104 0.000 1.996 347 E HA -0.203 4.146 4.350 -0.002 0.000 0.197 347 E C 1.082 177.777 176.600 0.158 0.000 1.002 347 E CA 1.424 57.890 56.400 0.111 0.000 0.840 347 E CB -0.620 29.127 29.700 0.078 0.000 0.786 347 E HN 0.421 nan 8.360 nan 0.000 0.469 348 R N 0.279 120.884 120.500 0.176 0.000 4.160 348 R HA 0.075 4.414 4.340 -0.002 0.000 0.216 348 R C 0.689 177.187 176.300 0.329 0.000 2.009 348 R CA 0.088 56.309 56.100 0.202 0.000 1.664 348 R CB -0.885 29.524 30.300 0.182 0.000 1.216 348 R HN 0.275 nan 8.270 nan 0.000 0.648 349 W N 0.883 122.207 121.300 0.040 0.000 2.075 349 W HA 0.220 4.879 4.660 -0.001 0.000 0.332 349 W C -0.618 175.924 176.519 0.038 0.000 0.905 349 W CA 0.107 57.474 57.345 0.037 0.000 2.126 349 W CB 0.652 30.130 29.460 0.030 0.000 1.143 349 W HN 0.409 nan 8.180 nan 0.000 0.542 350 E N 0.000 120.261 120.200 0.102 0.000 2.725 350 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 350 E CA 0.000 56.432 56.400 0.053 0.000 0.976 350 E CB 0.000 29.745 29.700 0.076 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440