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 3a9c_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVVKEVLEIA EKIKNMEIRG AGKIARSAAY ALQLQAEKSK ATNVDEFWKE DATA SEQUENCE MKQAAKILFE TRPTAVSLPN ALRYVMHRGK IAYSSGADLE QLRFVIINAA DATA SEQUENCE KEFIHNSEKA LERIGEFGAK RIEDGDVIMT HCHSKAAISV MKTAWEQGKD DATA SEQUENCE IKVIVTETRP KWQGKITAKE LASYGIPVIY VVDSAARHYM KMTDKVVMGA DATA SEQUENCE DSITVNGAVI NKIGTALIAL TAKEHRVWTM IAAETYKFHP ETMLGQLVEI DATA SEQUENCE EMRDPTEVIP EDELKTWPKN IEVWNPAFDV TPPEYVDVII TERGIIPPYA DATA SEQUENCE AIDILREEFG WALKYTEPWE D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.562 177.584 -0.037 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 3 V N 0.872 120.762 119.914 -0.040 0.000 2.914 3 V HA 0.545 4.664 4.120 -0.001 0.000 0.314 3 V C 0.223 176.290 176.094 -0.044 0.000 1.084 3 V CA -0.787 61.481 62.300 -0.053 0.000 0.963 3 V CB 1.894 33.678 31.823 -0.064 0.000 1.025 3 V HN 0.199 nan 8.190 nan 0.000 0.432 4 V N 3.524 123.408 119.914 -0.051 0.000 2.811 4 V HA 0.086 4.205 4.120 -0.001 0.000 0.302 4 V C 1.390 177.457 176.094 -0.044 0.000 1.063 4 V CA 0.030 62.304 62.300 -0.044 0.000 1.088 4 V CB 1.132 32.924 31.823 -0.051 0.000 0.982 4 V HN 1.087 nan 8.190 nan 0.000 0.485 5 K N 2.265 122.645 120.400 -0.033 0.000 2.148 5 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 5 K C 1.419 178.001 176.600 -0.030 0.000 1.050 5 K CA 1.442 57.713 56.287 -0.028 0.000 0.942 5 K CB -0.085 32.405 32.500 -0.018 0.000 0.724 5 K HN 0.526 nan 8.250 nan 0.000 0.446 6 E N 1.108 121.286 120.200 -0.037 0.000 2.085 6 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 6 E C 1.996 178.565 176.600 -0.052 0.000 0.994 6 E CA 1.053 57.428 56.400 -0.042 0.000 0.801 6 E CB -0.527 29.132 29.700 -0.069 0.000 0.743 6 E HN 0.182 nan 8.360 nan 0.000 0.453 7 V N -0.067 119.804 119.914 -0.071 0.000 2.261 7 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 7 V C 1.979 178.039 176.094 -0.058 0.000 1.047 7 V CA 1.461 63.714 62.300 -0.080 0.000 1.015 7 V CB -0.257 31.505 31.823 -0.101 0.000 0.642 7 V HN 0.213 nan 8.190 nan 0.000 0.446 8 L N -0.026 121.167 121.223 -0.051 0.000 2.081 8 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 8 L C 2.398 179.252 176.870 -0.027 0.000 1.080 8 L CA 2.133 56.949 54.840 -0.040 0.000 0.754 8 L CB -0.933 41.105 42.059 -0.035 0.000 0.893 8 L HN 0.400 nan 8.230 nan 0.000 0.433 9 E N -0.185 120.003 120.200 -0.020 0.000 2.097 9 E HA -0.225 4.125 4.350 -0.001 0.000 0.196 9 E C 2.166 178.767 176.600 0.001 0.000 1.000 9 E CA 1.563 57.960 56.400 -0.005 0.000 0.804 9 E CB -0.162 29.541 29.700 0.005 0.000 0.740 9 E HN 0.495 nan 8.360 nan 0.000 0.454 10 I N -0.442 120.128 120.570 -0.000 0.000 2.406 10 I HA -0.124 4.046 4.170 -0.001 0.000 0.249 10 I C 2.276 178.386 176.117 -0.012 0.000 1.122 10 I CA 0.739 62.043 61.300 0.007 0.000 1.431 10 I CB -0.321 37.689 38.000 0.018 0.000 1.087 10 I HN 0.115 nan 8.210 nan 0.000 0.424 11 A N 0.600 123.402 122.820 -0.029 0.000 1.972 11 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 11 A C 2.320 179.886 177.584 -0.029 0.000 1.169 11 A CA 1.809 53.823 52.037 -0.038 0.000 0.635 11 A CB -0.556 18.414 19.000 -0.051 0.000 0.810 11 A HN 0.511 nan 8.150 nan 0.000 0.446 12 E N -0.001 120.185 120.200 -0.022 0.000 2.015 12 E HA -0.225 4.124 4.350 -0.001 0.000 0.191 12 E C 1.762 178.354 176.600 -0.013 0.000 0.991 12 E CA 1.276 57.665 56.400 -0.018 0.000 0.802 12 E CB -0.101 29.591 29.700 -0.013 0.000 0.759 12 E HN 0.361 nan 8.360 nan 0.000 0.447 13 K N 0.726 121.122 120.400 -0.007 0.000 2.020 13 K HA -0.182 4.138 4.320 -0.001 0.000 0.212 13 K C 2.286 178.884 176.600 -0.005 0.000 1.050 13 K CA 1.457 57.743 56.287 -0.002 0.000 0.929 13 K CB -0.828 31.675 32.500 0.005 0.000 0.714 13 K HN 0.363 nan 8.250 nan 0.000 0.443 14 I N 1.172 121.738 120.570 -0.007 0.000 2.335 14 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 14 I C 2.607 178.714 176.117 -0.017 0.000 1.129 14 I CA 1.234 62.528 61.300 -0.010 0.000 1.402 14 I CB -0.234 37.757 38.000 -0.016 0.000 1.069 14 I HN 0.227 nan 8.210 nan 0.000 0.424 15 K N 0.830 121.217 120.400 -0.022 0.000 2.305 15 K HA -0.035 4.285 4.320 -0.001 0.000 0.199 15 K C 0.904 177.491 176.600 -0.021 0.000 1.047 15 K CA 0.807 57.078 56.287 -0.027 0.000 0.976 15 K CB 0.223 32.704 32.500 -0.032 0.000 0.765 15 K HN 0.278 nan 8.250 nan 0.000 0.474 16 N N 1.167 119.859 118.700 -0.015 0.000 2.273 16 N HA 0.061 4.800 4.740 -0.001 0.000 0.231 16 N C -0.275 175.231 175.510 -0.007 0.000 1.134 16 N CA 0.122 53.165 53.050 -0.011 0.000 0.856 16 N CB 0.924 39.405 38.487 -0.010 0.000 1.068 16 N HN 0.107 nan 8.380 nan 0.000 0.510 17 M N -0.946 118.650 119.600 -0.005 0.000 2.835 17 M HA -0.260 4.220 4.480 -0.001 0.000 0.177 17 M C 0.960 177.262 176.300 0.004 0.000 0.640 17 M CA 0.833 56.134 55.300 0.001 0.000 0.635 17 M CB -2.048 30.552 32.600 0.001 0.000 2.307 17 M HN 0.295 nan 8.290 nan 0.000 0.400 18 E N 0.311 120.513 120.200 0.003 0.000 2.028 18 E HA 0.029 4.378 4.350 -0.001 0.000 0.191 18 E C 0.717 177.322 176.600 0.009 0.000 0.988 18 E CA 0.837 57.239 56.400 0.005 0.000 0.799 18 E CB 0.155 29.857 29.700 0.003 0.000 0.755 18 E HN 0.579 nan 8.360 nan 0.000 0.447 19 I N 2.282 122.858 120.570 0.010 0.000 2.322 19 I HA 0.122 4.291 4.170 -0.001 0.000 0.292 19 I C 0.099 176.228 176.117 0.019 0.000 1.060 19 I CA 0.133 61.441 61.300 0.014 0.000 1.309 19 I CB 0.477 38.486 38.000 0.014 0.000 1.415 19 I HN -0.032 nan 8.210 nan 0.000 0.492 20 R N 4.389 124.904 120.500 0.025 0.000 2.807 20 R HA 0.847 5.186 4.340 -0.001 0.000 0.276 20 R C -0.499 175.828 176.300 0.045 0.000 0.979 20 R CA -1.067 55.053 56.100 0.034 0.000 0.928 20 R CB 2.355 32.675 30.300 0.033 0.000 1.191 20 R HN 0.802 nan 8.270 nan 0.000 0.471 21 G N -0.306 108.528 108.800 0.057 0.000 2.697 21 G HA2 0.107 4.066 3.960 -0.001 0.000 0.684 21 G HA3 0.107 4.066 3.960 -0.001 0.000 0.684 21 G C 0.167 175.119 174.900 0.088 0.000 1.274 21 G CA -0.336 44.807 45.100 0.071 0.000 0.806 21 G HN 0.656 nan 8.290 nan 0.000 0.644 22 A N 0.523 123.412 122.820 0.115 0.000 1.883 22 A HA 0.253 4.572 4.320 -0.001 0.000 0.217 22 A C 2.703 180.416 177.584 0.215 0.000 1.186 22 A CA 2.935 55.077 52.037 0.174 0.000 0.624 22 A CB -0.842 18.273 19.000 0.191 0.000 0.822 22 A HN 2.269 nan 8.150 nan 0.000 0.444 23 G N -0.596 108.323 108.800 0.198 0.000 2.404 23 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.213 23 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.213 23 G C 1.648 176.566 174.900 0.030 0.000 1.189 23 G CA 0.873 46.049 45.100 0.126 0.000 0.796 23 G HN 0.550 nan 8.290 nan 0.000 0.532 24 K N 0.058 120.485 120.400 0.044 0.000 2.103 24 K HA 0.007 4.326 4.320 -0.001 0.000 0.207 24 K C 2.373 178.988 176.600 0.025 0.000 1.048 24 K CA 1.005 57.308 56.287 0.027 0.000 0.930 24 K CB -0.230 32.287 32.500 0.028 0.000 0.716 24 K HN 0.338 nan 8.250 nan 0.000 0.444 25 I N 0.716 121.305 120.570 0.032 0.000 2.202 25 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 25 I C 2.505 178.630 176.117 0.014 0.000 1.091 25 I CA 1.050 62.365 61.300 0.025 0.000 1.368 25 I CB -0.379 37.640 38.000 0.033 0.000 1.058 25 I HN 0.134 nan 8.210 nan 0.000 0.410 26 A N 0.558 123.381 122.820 0.005 0.000 1.968 26 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 26 A C 2.369 179.983 177.584 0.049 0.000 1.169 26 A CA 1.280 53.309 52.037 -0.013 0.000 0.638 26 A CB -0.478 18.467 19.000 -0.093 0.000 0.812 26 A HN 0.248 nan 8.150 nan 0.000 0.446 27 R N -0.137 120.400 120.500 0.062 0.000 2.070 27 R HA -0.078 4.261 4.340 -0.001 0.000 0.233 27 R C 2.494 178.859 176.300 0.108 0.000 1.137 27 R CA 1.860 58.033 56.100 0.121 0.000 0.945 27 R CB -0.309 30.017 30.300 0.043 0.000 0.845 27 R HN 0.490 nan 8.270 nan 0.000 0.430 28 S N 0.193 115.935 115.700 0.070 0.000 2.382 28 S HA -0.141 4.328 4.470 -0.001 0.000 0.228 28 S C 1.936 176.586 174.600 0.082 0.000 1.027 28 S CA 1.073 59.334 58.200 0.101 0.000 0.991 28 S CB -0.212 63.026 63.200 0.062 0.000 0.823 28 S HN 0.524 nan 8.310 nan 0.000 0.469 29 A N 1.644 124.471 122.820 0.012 0.000 1.902 29 A HA 0.070 4.389 4.320 -0.001 0.000 0.217 29 A C 2.352 179.887 177.584 -0.082 0.000 1.181 29 A CA 1.746 53.751 52.037 -0.053 0.000 0.623 29 A CB -1.060 17.887 19.000 -0.088 0.000 0.818 29 A HN 0.521 nan 8.150 nan 0.000 0.443 30 A N -1.572 121.201 122.820 -0.078 0.000 1.873 30 A HA -0.079 4.240 4.320 -0.001 0.000 0.215 30 A C 2.138 179.741 177.584 0.032 0.000 1.186 30 A CA 1.604 53.582 52.037 -0.099 0.000 0.616 30 A CB -0.913 18.011 19.000 -0.127 0.000 0.823 30 A HN 0.676 nan 8.150 nan 0.000 0.442 31 Y N 1.007 121.296 120.300 -0.019 0.000 2.193 31 Y HA -0.207 4.343 4.550 -0.001 0.000 0.285 31 Y C 2.607 178.491 175.900 -0.026 0.000 1.166 31 Y CA 1.018 59.116 58.100 -0.003 0.000 1.181 31 Y CB -0.653 37.812 38.460 0.008 0.000 0.976 31 Y HN 0.330 nan 8.280 nan 0.000 0.520 32 A N 0.266 123.039 122.820 -0.077 0.000 1.845 32 A HA -0.182 4.138 4.320 -0.001 0.000 0.215 32 A C 2.233 179.703 177.584 -0.190 0.000 1.195 32 A CA 1.853 53.792 52.037 -0.164 0.000 0.616 32 A CB -1.279 17.662 19.000 -0.099 0.000 0.832 32 A HN 0.486 nan 8.150 nan 0.000 0.443 33 L N -0.369 120.761 121.223 -0.155 0.000 2.651 33 L HA -0.197 4.143 4.340 -0.001 0.000 0.236 33 L C 2.626 179.422 176.870 -0.124 0.000 1.173 33 L CA 1.270 56.016 54.840 -0.156 0.000 0.843 33 L CB -0.347 41.620 42.059 -0.153 0.000 0.964 33 L HN 0.655 nan 8.230 nan 0.000 0.454 34 Q N 0.058 119.771 119.800 -0.145 0.000 2.304 34 Q HA -0.046 4.293 4.340 -0.001 0.000 0.204 34 Q C 2.341 178.242 176.000 -0.165 0.000 0.936 34 Q CA 0.359 56.090 55.803 -0.120 0.000 0.878 34 Q CB 0.241 28.920 28.738 -0.099 0.000 0.983 34 Q HN 0.500 nan 8.270 nan 0.000 0.516 35 L N 0.865 121.914 121.223 -0.289 0.000 1.994 35 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 35 L C 2.506 179.301 176.870 -0.125 0.000 1.071 35 L CA 1.405 56.097 54.840 -0.247 0.000 0.745 35 L CB -0.542 41.322 42.059 -0.325 0.000 0.892 35 L HN 0.292 nan 8.230 nan 0.000 0.431 36 Q N 0.486 120.213 119.800 -0.121 0.000 2.515 36 Q HA -0.135 4.204 4.340 -0.001 0.000 0.215 36 Q C 1.495 177.499 176.000 0.006 0.000 0.983 36 Q CA 1.388 57.146 55.803 -0.074 0.000 0.905 36 Q CB -0.061 28.605 28.738 -0.120 0.000 0.961 36 Q HN 0.463 nan 8.270 nan 0.000 0.503 37 A N -0.944 121.890 122.820 0.024 0.000 2.430 37 A HA 0.198 4.517 4.320 -0.001 0.000 0.243 37 A C 0.932 178.577 177.584 0.102 0.000 1.254 37 A CA -0.036 52.100 52.037 0.165 0.000 0.914 37 A CB 0.297 19.388 19.000 0.152 0.000 0.998 37 A HN 0.403 nan 8.150 nan 0.000 0.515 38 E N -0.669 119.546 120.200 0.025 0.000 2.541 38 E HA 0.105 4.454 4.350 -0.001 0.000 0.219 38 E C 0.207 176.805 176.600 -0.003 0.000 0.922 38 E CA 0.145 56.544 56.400 -0.002 0.000 1.095 38 E CB 0.472 30.152 29.700 -0.033 0.000 1.112 38 E HN 0.447 nan 8.360 nan 0.000 0.516 39 K N 0.582 120.984 120.400 0.003 0.000 2.536 39 K HA 0.221 4.540 4.320 -0.001 0.000 0.203 39 K C 0.149 176.762 176.600 0.021 0.000 1.063 39 K CA -0.111 56.176 56.287 0.001 0.000 1.063 39 K CB 1.517 34.007 32.500 -0.017 0.000 0.843 39 K HN -0.162 nan 8.250 nan 0.000 0.521 40 S N 1.338 117.072 115.700 0.056 0.000 2.584 40 S HA 0.122 4.591 4.470 -0.001 0.000 0.270 40 S C 0.458 175.093 174.600 0.058 0.000 1.346 40 S CA 0.058 58.316 58.200 0.097 0.000 1.018 40 S CB 0.492 63.837 63.200 0.243 0.000 0.899 40 S HN 0.256 nan 8.310 nan 0.000 0.542 41 K N 1.552 121.991 120.400 0.066 0.000 2.619 41 K HA 0.304 4.624 4.320 -0.001 0.000 0.201 41 K C -0.338 176.295 176.600 0.055 0.000 1.090 41 K CA -0.324 55.988 56.287 0.041 0.000 1.063 41 K CB 0.876 33.393 32.500 0.029 0.000 0.810 41 K HN 0.550 nan 8.250 nan 0.000 0.506 42 A N 1.318 124.194 122.820 0.093 0.000 2.401 42 A HA 0.190 4.509 4.320 -0.001 0.000 0.259 42 A C 1.392 179.013 177.584 0.061 0.000 1.103 42 A CA -0.152 51.954 52.037 0.115 0.000 0.789 42 A CB 0.364 19.513 19.000 0.249 0.000 1.035 42 A HN 0.328 nan 8.150 nan 0.000 0.491 43 T N 0.514 115.104 114.554 0.061 0.000 2.852 43 T HA 0.006 4.356 4.350 -0.001 0.000 0.256 43 T C 0.830 175.557 174.700 0.045 0.000 1.038 43 T CA 0.860 62.983 62.100 0.038 0.000 1.141 43 T CB -0.246 68.643 68.868 0.037 0.000 0.869 43 T HN 0.551 nan 8.240 nan 0.000 0.439 44 N N 0.585 119.335 118.700 0.083 0.000 2.466 44 N HA 0.234 4.974 4.740 -0.001 0.000 0.294 44 N C 0.915 176.534 175.510 0.181 0.000 1.129 44 N CA -0.225 52.886 53.050 0.102 0.000 0.931 44 N CB 2.173 40.720 38.487 0.099 0.000 1.193 44 N HN 0.030 nan 8.380 nan 0.000 0.500 45 V N 2.150 122.180 119.914 0.194 0.000 2.828 45 V HA -0.172 3.947 4.120 -0.001 0.000 0.260 45 V C 1.143 177.529 176.094 0.486 0.000 1.101 45 V CA 1.851 64.356 62.300 0.341 0.000 1.123 45 V CB -0.316 31.667 31.823 0.267 0.000 0.704 45 V HN 0.589 nan 8.190 nan 0.000 0.493 46 D N -0.443 120.178 120.400 0.368 0.000 2.146 46 D HA -0.142 4.498 4.640 -0.001 0.000 0.209 46 D C 1.956 178.426 176.300 0.283 0.000 0.973 46 D CA 1.381 55.616 54.000 0.392 0.000 0.860 46 D CB -0.152 40.810 40.800 0.269 0.000 1.015 46 D HN 0.620 nan 8.370 nan 0.000 0.465 47 E N -0.203 120.129 120.200 0.220 0.000 2.333 47 E HA -0.165 4.184 4.350 -0.001 0.000 0.198 47 E C 1.774 178.488 176.600 0.190 0.000 1.007 47 E CA 0.270 56.767 56.400 0.161 0.000 0.845 47 E CB -0.010 29.767 29.700 0.128 0.000 0.766 47 E HN 0.091 nan 8.360 nan 0.000 0.507 48 F N 0.920 120.928 119.950 0.097 0.000 2.053 48 F HA -0.160 4.366 4.527 -0.001 0.000 0.292 48 F C 2.067 177.897 175.800 0.051 0.000 1.125 48 F CA 1.601 59.648 58.000 0.078 0.000 1.193 48 F CB -0.973 38.100 39.000 0.123 0.000 0.996 48 F HN 0.175 nan 8.300 nan 0.000 0.470 49 W N 1.841 122.942 121.300 -0.331 0.000 2.315 49 W HA -0.327 4.333 4.660 -0.001 0.000 0.323 49 W C 2.070 178.321 176.519 -0.447 0.000 1.233 49 W CA 2.270 59.266 57.345 -0.582 0.000 1.267 49 W CB -0.803 28.158 29.460 -0.831 0.000 1.160 49 W HN 0.060 nan 8.180 nan 0.000 0.474 50 K N 1.334 121.584 120.400 -0.250 0.000 2.520 50 K HA -0.217 4.102 4.320 -0.001 0.000 0.197 50 K C 1.913 178.347 176.600 -0.277 0.000 1.043 50 K CA 1.725 57.864 56.287 -0.247 0.000 0.944 50 K CB -0.537 31.944 32.500 -0.031 0.000 0.770 50 K HN 0.403 nan 8.250 nan 0.000 0.480 51 E N -0.774 119.243 120.200 -0.305 0.000 2.086 51 E HA -0.042 4.307 4.350 -0.001 0.000 0.190 51 E C 1.532 177.934 176.600 -0.330 0.000 0.975 51 E CA 0.746 57.003 56.400 -0.238 0.000 0.813 51 E CB 0.049 29.663 29.700 -0.143 0.000 0.768 51 E HN 0.319 nan 8.360 nan 0.000 0.457 52 M N 0.109 119.396 119.600 -0.522 0.000 2.447 52 M HA 0.003 4.482 4.480 -0.001 0.000 0.264 52 M C 2.112 178.084 176.300 -0.547 0.000 1.095 52 M CA 0.606 55.595 55.300 -0.518 0.000 1.125 52 M CB 0.198 32.424 32.600 -0.624 0.000 1.389 52 M HN -0.086 nan 8.290 nan 0.000 0.459 53 K N 0.536 120.525 120.400 -0.686 0.000 2.211 53 K HA -0.185 4.134 4.320 -0.001 0.000 0.204 53 K C 1.697 178.144 176.600 -0.256 0.000 1.047 53 K CA 1.275 57.244 56.287 -0.529 0.000 0.935 53 K CB 0.133 32.314 32.500 -0.533 0.000 0.728 53 K HN 0.463 nan 8.250 nan 0.000 0.452 54 Q N -1.430 118.221 119.800 -0.249 0.000 2.402 54 Q HA 0.085 4.425 4.340 -0.001 0.000 0.206 54 Q C 1.795 177.680 176.000 -0.192 0.000 0.919 54 Q CA 0.471 56.177 55.803 -0.162 0.000 0.923 54 Q CB 0.462 29.126 28.738 -0.124 0.000 1.048 54 Q HN 0.274 nan 8.270 nan 0.000 0.515 55 A N 1.043 123.714 122.820 -0.249 0.000 1.930 55 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 55 A C 2.198 179.601 177.584 -0.302 0.000 1.175 55 A CA 1.478 53.369 52.037 -0.244 0.000 0.627 55 A CB -0.420 18.427 19.000 -0.254 0.000 0.815 55 A HN 0.351 nan 8.150 nan 0.000 0.443 56 A N -0.178 122.394 122.820 -0.413 0.000 1.897 56 A HA -0.035 4.285 4.320 -0.001 0.000 0.215 56 A C 2.046 179.178 177.584 -0.754 0.000 1.181 56 A CA 2.044 53.663 52.037 -0.697 0.000 0.620 56 A CB -0.374 18.087 19.000 -0.898 0.000 0.821 56 A HN 0.421 nan 8.150 nan 0.000 0.443 57 K N 0.446 120.555 120.400 -0.485 0.000 2.032 57 K HA -0.099 4.220 4.320 -0.001 0.000 0.209 57 K C 1.630 178.186 176.600 -0.073 0.000 1.048 57 K CA 1.800 57.995 56.287 -0.153 0.000 0.927 57 K CB -0.579 31.929 32.500 0.012 0.000 0.712 57 K HN 0.506 nan 8.250 nan 0.000 0.441 58 I N 0.478 120.977 120.570 -0.119 0.000 2.069 58 I HA -0.341 3.828 4.170 -0.001 0.000 0.237 58 I C 2.131 178.191 176.117 -0.095 0.000 1.053 58 I CA 1.587 62.833 61.300 -0.091 0.000 1.311 58 I CB -0.396 37.543 38.000 -0.103 0.000 1.030 58 I HN 0.143 nan 8.210 nan 0.000 0.398 59 L N -0.566 120.572 121.223 -0.141 0.000 2.265 59 L HA -0.220 4.119 4.340 -0.001 0.000 0.215 59 L C 2.497 179.317 176.870 -0.084 0.000 1.117 59 L CA 0.947 55.711 54.840 -0.128 0.000 0.782 59 L CB -0.598 41.357 42.059 -0.174 0.000 0.914 59 L HN 0.227 nan 8.230 nan 0.000 0.441 60 F N 1.292 121.055 119.950 -0.312 0.000 2.163 60 F HA -0.130 4.397 4.527 -0.001 0.000 0.297 60 F C 2.243 177.985 175.800 -0.096 0.000 1.094 60 F CA 1.406 59.256 58.000 -0.249 0.000 1.290 60 F CB -0.110 38.690 39.000 -0.332 0.000 1.017 60 F HN 0.051 nan 8.300 nan 0.000 0.483 61 E N -0.704 119.426 120.200 -0.117 0.000 2.502 61 E HA -0.059 4.290 4.350 -0.001 0.000 0.194 61 E C 1.769 178.288 176.600 -0.136 0.000 1.062 61 E CA 0.891 57.183 56.400 -0.180 0.000 0.867 61 E CB -0.179 29.476 29.700 -0.074 0.000 0.888 61 E HN 0.488 nan 8.360 nan 0.000 0.510 62 T N -0.906 113.581 114.554 -0.111 0.000 3.023 62 T HA -0.032 4.318 4.350 -0.001 0.000 0.266 62 T C 1.219 175.866 174.700 -0.087 0.000 1.093 62 T CA 0.294 62.344 62.100 -0.083 0.000 1.129 62 T CB 0.169 68.998 68.868 -0.065 0.000 0.899 62 T HN -0.041 nan 8.240 nan 0.000 0.491 63 R N 1.023 121.452 120.500 -0.119 0.000 3.118 63 R HA 0.181 4.520 4.340 -0.001 0.000 0.215 63 R C -2.520 173.688 176.300 -0.153 0.000 1.651 63 R CA -0.865 55.172 56.100 -0.106 0.000 1.020 63 R CB 1.052 31.318 30.300 -0.057 0.000 1.526 63 R HN 0.008 nan 8.270 nan 0.000 0.485 64 P HA -0.182 nan 4.420 nan 0.000 0.216 64 P C 1.204 178.410 177.300 -0.156 0.000 1.153 64 P CA 1.354 64.260 63.100 -0.323 0.000 0.848 64 P CB 0.262 31.756 31.700 -0.345 0.000 0.787 65 T N -0.527 113.963 114.554 -0.107 0.000 2.737 65 T HA -0.102 4.247 4.350 -0.001 0.000 0.269 65 T C 1.054 175.733 174.700 -0.033 0.000 1.040 65 T CA 0.996 63.060 62.100 -0.060 0.000 1.142 65 T CB -1.047 67.799 68.868 -0.037 0.000 0.861 65 T HN 0.207 nan 8.240 nan 0.000 0.456 66 A N -0.021 122.785 122.820 -0.023 0.000 2.492 66 A HA 0.371 4.690 4.320 -0.001 0.000 0.236 66 A C 1.525 179.127 177.584 0.030 0.000 1.078 66 A CA 0.202 52.248 52.037 0.013 0.000 0.773 66 A CB 0.353 19.364 19.000 0.018 0.000 1.023 66 A HN 0.305 nan 8.150 nan 0.000 0.504 67 V N 1.220 121.169 119.914 0.059 0.000 2.690 67 V HA -0.076 4.043 4.120 -0.001 0.000 0.240 67 V C 2.626 178.792 176.094 0.120 0.000 1.078 67 V CA 1.672 64.024 62.300 0.087 0.000 1.102 67 V CB -0.726 31.163 31.823 0.112 0.000 0.800 67 V HN 1.120 nan 8.190 nan 0.000 0.479 68 S N 0.899 116.692 115.700 0.154 0.000 2.423 68 S HA -0.130 4.339 4.470 -0.001 0.000 0.231 68 S C 2.085 176.747 174.600 0.103 0.000 1.014 68 S CA 1.118 59.442 58.200 0.206 0.000 0.965 68 S CB -0.502 62.876 63.200 0.297 0.000 0.785 68 S HN 0.351 nan 8.310 nan 0.000 0.495 69 L N 3.238 124.507 121.223 0.077 0.000 1.971 69 L HA -0.021 4.318 4.340 -0.001 0.000 0.215 69 L C -0.674 176.230 176.870 0.056 0.000 1.072 69 L CA 2.638 57.504 54.840 0.043 0.000 0.758 69 L CB -2.139 39.943 42.059 0.039 0.000 0.889 69 L HN 0.266 nan 8.230 nan 0.000 0.433 70 P HA -0.102 nan 4.420 nan 0.000 0.223 70 P C 1.035 178.424 177.300 0.149 0.000 1.151 70 P CA 1.066 64.323 63.100 0.261 0.000 0.787 70 P CB -0.171 31.857 31.700 0.547 0.000 0.788 71 N N 0.555 119.256 118.700 0.002 0.000 2.171 71 N HA -0.066 4.673 4.740 -0.001 0.000 0.184 71 N C 1.990 177.495 175.510 -0.008 0.000 1.021 71 N CA 1.417 54.331 53.050 -0.227 0.000 0.854 71 N CB -0.891 37.285 38.487 -0.517 0.000 0.994 71 N HN 0.070 nan 8.380 nan 0.000 0.426 72 A N 1.683 124.438 122.820 -0.108 0.000 1.883 72 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 72 A C 2.359 179.751 177.584 -0.320 0.000 1.186 72 A CA 1.136 52.834 52.037 -0.565 0.000 0.624 72 A CB -0.814 17.896 19.000 -0.482 0.000 0.822 72 A HN 0.224 nan 8.150 nan 0.000 0.444 73 L N -1.340 119.795 121.223 -0.147 0.000 1.976 73 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 73 L C 2.795 179.799 176.870 0.224 0.000 1.071 73 L CA 1.687 56.468 54.840 -0.098 0.000 0.746 73 L CB -0.761 41.031 42.059 -0.446 0.000 0.890 73 L HN 0.306 nan 8.230 nan 0.000 0.432 74 R N -0.786 119.976 120.500 0.436 0.000 2.133 74 R HA -0.265 4.074 4.340 -0.001 0.000 0.247 74 R C 2.320 178.922 176.300 0.503 0.000 1.151 74 R CA 2.164 58.583 56.100 0.532 0.000 0.971 74 R CB -0.745 29.830 30.300 0.459 0.000 0.866 74 R HN 0.312 nan 8.270 nan 0.000 0.447 75 Y N 1.247 121.785 120.300 0.397 0.000 2.114 75 Y HA -0.292 4.258 4.550 -0.001 0.000 0.284 75 Y C 2.363 178.434 175.900 0.286 0.000 1.143 75 Y CA 1.958 60.298 58.100 0.400 0.000 1.135 75 Y CB -0.343 38.348 38.460 0.386 0.000 0.980 75 Y HN -0.059 nan 8.280 nan 0.000 0.499 76 V N -2.287 117.794 119.914 0.278 0.000 2.255 76 V HA -0.234 3.885 4.120 -0.001 0.000 0.243 76 V C 2.166 178.369 176.094 0.182 0.000 1.038 76 V CA 1.801 64.211 62.300 0.184 0.000 1.008 76 V CB -0.934 30.965 31.823 0.127 0.000 0.645 76 V HN 0.360 nan 8.190 nan 0.000 0.449 77 M N 0.727 120.452 119.600 0.208 0.000 2.143 77 M HA -0.217 4.262 4.480 -0.001 0.000 0.258 77 M C 2.257 178.785 176.300 0.380 0.000 1.071 77 M CA 2.656 58.123 55.300 0.278 0.000 1.088 77 M CB -1.737 31.062 32.600 0.331 0.000 1.360 77 M HN 0.805 nan 8.290 nan 0.000 0.404 78 H N 0.350 119.561 119.070 0.236 0.000 2.326 78 H HA -0.033 4.522 4.556 -0.001 0.000 0.301 78 H C 2.058 177.460 175.328 0.123 0.000 1.081 78 H CA 1.999 58.157 56.048 0.183 0.000 1.334 78 H CB 0.031 29.887 29.762 0.156 0.000 1.385 78 H HN 0.302 nan 8.280 nan 0.000 0.504 79 R N -0.625 119.847 120.500 -0.046 0.000 2.148 79 R HA 0.022 4.361 4.340 -0.001 0.000 0.223 79 R C 2.521 178.829 176.300 0.014 0.000 1.088 79 R CA 0.830 56.868 56.100 -0.104 0.000 0.985 79 R CB -0.111 30.167 30.300 -0.037 0.000 0.880 79 R HN 0.469 nan 8.270 nan 0.000 0.451 80 G N 0.984 109.885 108.800 0.169 0.000 2.396 80 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.214 80 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.214 80 G C 1.311 176.302 174.900 0.152 0.000 1.166 80 G CA 0.150 45.452 45.100 0.337 0.000 0.793 80 G HN 0.190 nan 8.290 nan 0.000 0.533 81 K N -0.270 120.174 120.400 0.074 0.000 2.211 81 K HA 0.004 4.324 4.320 -0.001 0.000 0.203 81 K C 2.277 178.729 176.600 -0.247 0.000 1.050 81 K CA 0.504 56.588 56.287 -0.339 0.000 0.945 81 K CB -0.159 32.334 32.500 -0.012 0.000 0.732 81 K HN 0.229 nan 8.250 nan 0.000 0.451 82 I N 1.160 121.612 120.570 -0.196 0.000 2.226 82 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 82 I C 2.154 178.193 176.117 -0.132 0.000 1.100 82 I CA 1.399 62.587 61.300 -0.186 0.000 1.374 82 I CB -0.328 37.543 38.000 -0.216 0.000 1.057 82 I HN 0.202 nan 8.210 nan 0.000 0.413 83 A N -0.929 121.842 122.820 -0.083 0.000 1.854 83 A HA -0.249 4.071 4.320 -0.001 0.000 0.214 83 A C 2.376 179.907 177.584 -0.088 0.000 1.192 83 A CA 1.502 53.513 52.037 -0.043 0.000 0.611 83 A CB -1.290 17.739 19.000 0.049 0.000 0.832 83 A HN 0.487 nan 8.150 nan 0.000 0.442 84 Y N 1.009 121.150 120.300 -0.265 0.000 2.114 84 Y HA -0.234 4.315 4.550 -0.001 0.000 0.282 84 Y C 2.880 178.573 175.900 -0.346 0.000 1.165 84 Y CA 1.930 59.805 58.100 -0.374 0.000 1.148 84 Y CB -0.519 37.402 38.460 -0.897 0.000 0.972 84 Y HN 0.316 nan 8.280 nan 0.000 0.504 85 S N -1.012 114.479 115.700 -0.349 0.000 2.400 85 S HA -0.167 4.303 4.470 -0.001 0.000 0.232 85 S C 1.896 176.329 174.600 -0.277 0.000 1.025 85 S CA 1.545 59.558 58.200 -0.312 0.000 0.993 85 S CB -0.608 62.476 63.200 -0.193 0.000 0.808 85 S HN 0.513 nan 8.310 nan 0.000 0.478 86 S N 0.329 115.897 115.700 -0.220 0.000 2.701 86 S HA 0.307 4.776 4.470 -0.001 0.000 0.220 86 S C 1.370 175.859 174.600 -0.186 0.000 0.954 86 S CA 0.457 58.558 58.200 -0.164 0.000 0.936 86 S CB -0.371 62.762 63.200 -0.111 0.000 0.777 86 S HN 0.877 nan 8.310 nan 0.000 0.518 87 G N 1.840 110.461 108.800 -0.299 0.000 2.225 87 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.272 87 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.272 87 G C 0.366 175.166 174.900 -0.166 0.000 0.996 87 G CA 0.253 45.170 45.100 -0.304 0.000 0.710 87 G HN 0.918 nan 8.290 nan 0.000 0.522 88 A N 0.131 122.885 122.820 -0.111 0.000 2.583 88 A HA 0.412 4.731 4.320 -0.001 0.000 0.231 88 A C 0.820 178.406 177.584 0.003 0.000 1.065 88 A CA 0.916 52.929 52.037 -0.039 0.000 0.760 88 A CB 0.064 19.059 19.000 -0.007 0.000 1.001 88 A HN 1.460 nan 8.150 nan 0.000 0.509 89 D N 0.649 121.054 120.400 0.010 0.000 2.368 89 D HA 0.150 4.790 4.640 -0.001 0.000 0.240 89 D C 1.060 177.400 176.300 0.068 0.000 1.169 89 D CA 0.021 54.037 54.000 0.027 0.000 0.906 89 D CB 0.374 41.176 40.800 0.003 0.000 1.187 89 D HN 0.528 nan 8.370 nan 0.000 0.435 90 L N 0.836 122.097 121.223 0.062 0.000 1.990 90 L HA -0.142 4.198 4.340 -0.001 0.000 0.213 90 L C 1.872 178.705 176.870 -0.061 0.000 1.072 90 L CA 1.956 56.811 54.840 0.024 0.000 0.755 90 L CB -1.403 40.614 42.059 -0.070 0.000 0.889 90 L HN 0.606 nan 8.230 nan 0.000 0.432 91 E N -0.618 119.549 120.200 -0.056 0.000 2.267 91 E HA -0.193 4.157 4.350 -0.001 0.000 0.197 91 E C 2.175 178.808 176.600 0.056 0.000 0.998 91 E CA 0.811 57.194 56.400 -0.028 0.000 0.830 91 E CB -0.221 29.469 29.700 -0.018 0.000 0.751 91 E HN 0.587 nan 8.360 nan 0.000 0.491 92 Q N -0.869 118.965 119.800 0.057 0.000 2.302 92 Q HA 0.025 4.364 4.340 -0.001 0.000 0.202 92 Q C 1.886 177.991 176.000 0.176 0.000 0.936 92 Q CA 0.350 56.194 55.803 0.068 0.000 0.886 92 Q CB 0.127 28.873 28.738 0.013 0.000 0.986 92 Q HN 0.312 nan 8.270 nan 0.000 0.487 93 L N 0.228 121.584 121.223 0.221 0.000 2.168 93 L HA 0.064 4.403 4.340 -0.001 0.000 0.203 93 L C 2.342 179.489 176.870 0.461 0.000 1.078 93 L CA 1.435 56.495 54.840 0.365 0.000 0.780 93 L CB -0.405 41.955 42.059 0.502 0.000 0.939 93 L HN -0.028 nan 8.230 nan 0.000 0.451 94 R N -1.432 119.258 120.500 0.316 0.000 2.139 94 R HA -0.243 4.096 4.340 -0.001 0.000 0.243 94 R C 2.137 178.590 176.300 0.254 0.000 1.145 94 R CA 1.997 58.230 56.100 0.222 0.000 0.976 94 R CB -0.432 29.737 30.300 -0.218 0.000 0.866 94 R HN 0.438 nan 8.270 nan 0.000 0.449 95 F N 0.141 120.156 119.950 0.108 0.000 2.037 95 F HA -0.130 4.397 4.527 -0.001 0.000 0.291 95 F C 2.041 177.914 175.800 0.122 0.000 1.137 95 F CA 1.398 59.454 58.000 0.093 0.000 1.178 95 F CB -0.742 38.295 39.000 0.062 0.000 0.995 95 F HN -0.255 nan 8.300 nan 0.000 0.472 96 V N 1.416 121.672 119.914 0.569 0.000 2.418 96 V HA -0.375 3.744 4.120 -0.001 0.000 0.258 96 V C 2.331 178.576 176.094 0.251 0.000 1.088 96 V CA 2.229 64.765 62.300 0.393 0.000 1.091 96 V CB -0.900 31.089 31.823 0.277 0.000 0.669 96 V HN 0.430 nan 8.190 nan 0.000 0.461 97 I N -0.814 119.899 120.570 0.238 0.000 2.206 97 I HA -0.162 4.007 4.170 -0.001 0.000 0.239 97 I C 2.241 178.425 176.117 0.111 0.000 1.078 97 I CA 1.606 63.016 61.300 0.182 0.000 1.367 97 I CB -0.320 37.803 38.000 0.205 0.000 1.078 97 I HN 0.175 nan 8.210 nan 0.000 0.413 98 I N 1.100 121.705 120.570 0.059 0.000 2.335 98 I HA -0.318 3.852 4.170 -0.001 0.000 0.251 98 I C 2.222 178.318 176.117 -0.036 0.000 1.129 98 I CA 1.574 62.866 61.300 -0.013 0.000 1.402 98 I CB -0.576 37.374 38.000 -0.083 0.000 1.069 98 I HN 0.359 nan 8.210 nan 0.000 0.424 99 N N 1.046 119.698 118.700 -0.080 0.000 2.109 99 N HA -0.109 4.631 4.740 -0.001 0.000 0.188 99 N C 1.918 177.507 175.510 0.130 0.000 1.034 99 N CA 1.528 54.555 53.050 -0.040 0.000 0.846 99 N CB -0.118 38.351 38.487 -0.030 0.000 1.010 99 N HN 0.263 nan 8.380 nan 0.000 0.425 100 A N 0.423 123.359 122.820 0.193 0.000 1.908 100 A HA -0.058 4.262 4.320 -0.001 0.000 0.218 100 A C 2.320 180.137 177.584 0.389 0.000 1.181 100 A CA 2.038 54.269 52.037 0.322 0.000 0.627 100 A CB -1.325 17.832 19.000 0.261 0.000 0.818 100 A HN 0.466 nan 8.150 nan 0.000 0.445 101 A N -0.531 122.438 122.820 0.249 0.000 1.902 101 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 101 A C 2.187 179.926 177.584 0.259 0.000 1.181 101 A CA 2.013 54.182 52.037 0.219 0.000 0.623 101 A CB -0.412 18.658 19.000 0.116 0.000 0.818 101 A HN 0.368 nan 8.150 nan 0.000 0.443 102 K N 0.708 121.227 120.400 0.197 0.000 2.026 102 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 102 K C 2.001 178.724 176.600 0.205 0.000 1.048 102 K CA 2.019 58.412 56.287 0.177 0.000 0.929 102 K CB -0.449 32.110 32.500 0.099 0.000 0.713 102 K HN 0.801 nan 8.250 nan 0.000 0.439 103 E N -0.798 119.532 120.200 0.216 0.000 2.153 103 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 103 E C 2.121 178.832 176.600 0.186 0.000 0.988 103 E CA 1.000 57.530 56.400 0.217 0.000 0.811 103 E CB -0.690 29.153 29.700 0.239 0.000 0.746 103 E HN 0.281 nan 8.360 nan 0.000 0.466 104 F N 2.123 122.095 119.950 0.036 0.000 2.060 104 F HA -0.045 4.481 4.527 -0.001 0.000 0.295 104 F C 2.135 177.896 175.800 -0.065 0.000 1.120 104 F CA 1.393 59.285 58.000 -0.179 0.000 1.205 104 F CB -0.207 38.642 39.000 -0.253 0.000 0.986 104 F HN -0.116 nan 8.300 nan 0.000 0.470 105 I N -0.139 120.619 120.570 0.312 0.000 2.315 105 I HA -0.364 3.805 4.170 -0.001 0.000 0.251 105 I C 2.399 178.543 176.117 0.046 0.000 1.125 105 I CA 1.913 63.323 61.300 0.184 0.000 1.392 105 I CB -0.701 37.431 38.000 0.219 0.000 1.065 105 I HN 0.304 nan 8.210 nan 0.000 0.424 106 H N 0.881 119.946 119.070 -0.007 0.000 2.333 106 H HA -0.140 4.415 4.556 -0.001 0.000 0.302 106 H C 2.000 177.290 175.328 -0.063 0.000 1.075 106 H CA 1.948 57.984 56.048 -0.020 0.000 1.348 106 H CB -0.157 29.612 29.762 0.012 0.000 1.393 106 H HN 0.191 nan 8.280 nan 0.000 0.509 107 N N -0.391 118.240 118.700 -0.115 0.000 2.258 107 N HA -0.176 4.563 4.740 -0.001 0.000 0.187 107 N C 1.984 177.365 175.510 -0.215 0.000 1.012 107 N CA 1.369 54.311 53.050 -0.180 0.000 0.870 107 N CB -0.320 38.050 38.487 -0.195 0.000 0.977 107 N HN 0.293 nan 8.380 nan 0.000 0.434 108 S N -0.002 115.530 115.700 -0.280 0.000 2.345 108 S HA -0.059 4.410 4.470 -0.001 0.000 0.219 108 S C 1.471 176.017 174.600 -0.090 0.000 1.031 108 S CA 1.021 59.120 58.200 -0.169 0.000 0.984 108 S CB -0.359 62.653 63.200 -0.314 0.000 0.874 108 S HN 0.461 nan 8.310 nan 0.000 0.451 109 E N 0.424 120.541 120.200 -0.139 0.000 2.267 109 E HA -0.097 4.252 4.350 -0.001 0.000 0.197 109 E C 1.150 177.670 176.600 -0.133 0.000 0.998 109 E CA 0.793 57.123 56.400 -0.116 0.000 0.830 109 E CB 0.038 29.665 29.700 -0.122 0.000 0.751 109 E HN 0.318 nan 8.360 nan 0.000 0.491 110 K N -0.131 120.152 120.400 -0.194 0.000 2.373 110 K HA 0.285 4.604 4.320 -0.001 0.000 0.202 110 K C 1.288 177.847 176.600 -0.069 0.000 1.025 110 K CA 0.298 56.496 56.287 -0.148 0.000 1.115 110 K CB 0.642 33.012 32.500 -0.217 0.000 0.858 110 K HN 0.049 nan 8.250 nan 0.000 0.525 111 A N 1.790 124.584 122.820 -0.043 0.000 1.835 111 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 111 A C 2.155 179.744 177.584 0.009 0.000 1.199 111 A CA 1.192 53.227 52.037 -0.003 0.000 0.615 111 A CB -0.732 18.286 19.000 0.029 0.000 0.838 111 A HN 0.202 nan 8.150 nan 0.000 0.444 112 L N -0.715 120.512 121.223 0.006 0.000 2.013 112 L HA -0.278 4.062 4.340 -0.001 0.000 0.212 112 L C 2.766 179.638 176.870 0.003 0.000 1.073 112 L CA 2.127 56.971 54.840 0.006 0.000 0.753 112 L CB -0.620 41.444 42.059 0.008 0.000 0.890 112 L HN 0.665 nan 8.230 nan 0.000 0.432 113 E N 0.367 120.561 120.200 -0.011 0.000 2.038 113 E HA -0.256 4.093 4.350 -0.001 0.000 0.195 113 E C 2.365 178.951 176.600 -0.024 0.000 1.000 113 E CA 1.362 57.747 56.400 -0.025 0.000 0.803 113 E CB 0.053 29.730 29.700 -0.038 0.000 0.750 113 E HN 0.376 nan 8.360 nan 0.000 0.448 114 R N 0.079 120.576 120.500 -0.004 0.000 2.081 114 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 114 R C 2.547 178.948 176.300 0.169 0.000 1.131 114 R CA 1.437 57.550 56.100 0.021 0.000 0.960 114 R CB -0.305 30.064 30.300 0.115 0.000 0.856 114 R HN 0.311 nan 8.270 nan 0.000 0.436 115 I N 0.112 120.786 120.570 0.173 0.000 2.286 115 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 115 I C 2.482 178.683 176.117 0.140 0.000 1.115 115 I CA 1.384 62.798 61.300 0.191 0.000 1.392 115 I CB -0.588 37.457 38.000 0.076 0.000 1.065 115 I HN 0.341 nan 8.210 nan 0.000 0.418 116 G N 0.396 109.233 108.800 0.061 0.000 2.433 116 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 116 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 116 G C 1.500 176.408 174.900 0.013 0.000 1.186 116 G CA 0.640 45.756 45.100 0.026 0.000 0.779 116 G HN 0.389 nan 8.290 nan 0.000 0.543 117 E N -0.136 120.033 120.200 -0.053 0.000 2.031 117 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 117 E C 2.265 178.809 176.600 -0.093 0.000 0.994 117 E CA 0.969 57.289 56.400 -0.134 0.000 0.800 117 E CB -0.276 29.253 29.700 -0.285 0.000 0.752 117 E HN 0.417 nan 8.360 nan 0.000 0.447 118 F N 0.651 120.602 119.950 0.003 0.000 2.091 118 F HA -0.176 4.351 4.527 -0.001 0.000 0.299 118 F C 2.498 178.314 175.800 0.027 0.000 1.103 118 F CA 1.567 59.574 58.000 0.011 0.000 1.228 118 F CB -1.115 37.889 39.000 0.007 0.000 0.984 118 F HN 0.102 nan 8.300 nan 0.000 0.477 119 G N -0.871 108.068 108.800 0.230 0.000 2.422 119 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.218 119 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.218 119 G C 1.885 176.854 174.900 0.116 0.000 1.146 119 G CA 0.815 46.009 45.100 0.157 0.000 0.769 119 G HN 0.495 nan 8.290 nan 0.000 0.547 120 A N 1.044 123.911 122.820 0.079 0.000 1.940 120 A HA -0.047 4.272 4.320 -0.001 0.000 0.219 120 A C 2.235 179.847 177.584 0.045 0.000 1.176 120 A CA 1.863 53.931 52.037 0.052 0.000 0.631 120 A CB -0.362 18.649 19.000 0.019 0.000 0.814 120 A HN 0.383 nan 8.150 nan 0.000 0.446 121 K N -0.947 119.481 120.400 0.047 0.000 2.442 121 K HA -0.052 4.267 4.320 -0.001 0.000 0.198 121 K C 1.301 177.924 176.600 0.038 0.000 1.044 121 K CA 0.671 56.979 56.287 0.036 0.000 0.948 121 K CB -0.034 32.496 32.500 0.049 0.000 0.762 121 K HN 0.229 nan 8.250 nan 0.000 0.472 122 R N 0.438 120.978 120.500 0.067 0.000 2.468 122 R HA 0.203 4.542 4.340 -0.001 0.000 0.280 122 R C -0.092 176.239 176.300 0.052 0.000 0.963 122 R CA 0.057 56.189 56.100 0.054 0.000 1.083 122 R CB 0.562 30.947 30.300 0.142 0.000 1.200 122 R HN 0.037 nan 8.270 nan 0.000 0.541 123 I N 1.814 122.416 120.570 0.053 0.000 2.562 123 I HA 0.252 4.421 4.170 -0.001 0.000 0.301 123 I C 0.239 176.375 176.117 0.030 0.000 1.003 123 I CA -0.704 60.630 61.300 0.057 0.000 1.127 123 I CB 1.870 39.916 38.000 0.076 0.000 1.304 123 I HN 0.078 nan 8.210 nan 0.000 0.446 124 E N 2.120 122.336 120.200 0.028 0.000 2.367 124 E HA 0.314 4.663 4.350 -0.001 0.000 0.273 124 E C -1.329 175.285 176.600 0.023 0.000 0.903 124 E CA -0.904 55.503 56.400 0.012 0.000 0.764 124 E CB 1.904 31.599 29.700 -0.008 0.000 1.252 124 E HN 0.419 nan 8.360 nan 0.000 0.446 125 D N 0.461 120.867 120.400 0.010 0.000 2.662 125 D HA 0.122 4.761 4.640 -0.001 0.000 0.233 125 D C 1.092 177.407 176.300 0.024 0.000 1.129 125 D CA 2.888 56.895 54.000 0.013 0.000 0.851 125 D CB 0.090 40.885 40.800 -0.008 0.000 1.152 125 D HN 0.789 nan 8.370 nan 0.000 0.507 126 G N 3.159 111.985 108.800 0.044 0.000 2.213 126 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.236 126 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.236 126 G C 0.041 174.972 174.900 0.052 0.000 0.991 126 G CA -0.027 45.100 45.100 0.045 0.000 0.629 126 G HN 0.627 nan 8.290 nan 0.000 0.517 127 D N 0.835 121.270 120.400 0.058 0.000 2.450 127 D HA 0.384 5.024 4.640 -0.001 0.000 0.247 127 D C 0.476 176.816 176.300 0.067 0.000 1.162 127 D CA 0.320 54.357 54.000 0.061 0.000 0.879 127 D CB 1.559 42.400 40.800 0.068 0.000 1.163 127 D HN 0.151 nan 8.370 nan 0.000 0.472 128 V N 4.980 124.928 119.914 0.055 0.000 2.383 128 V HA 0.312 4.431 4.120 -0.001 0.000 0.275 128 V C 0.484 176.608 176.094 0.049 0.000 1.036 128 V CA -0.505 61.822 62.300 0.046 0.000 0.889 128 V CB 0.883 32.725 31.823 0.031 0.000 0.985 128 V HN 0.326 nan 8.190 nan 0.000 0.459 129 I N 5.827 126.426 120.570 0.048 0.000 2.433 129 I HA 0.503 4.672 4.170 -0.001 0.000 0.292 129 I C -0.143 175.996 176.117 0.037 0.000 1.001 129 I CA -0.381 60.950 61.300 0.051 0.000 1.119 129 I CB 1.815 39.852 38.000 0.062 0.000 1.289 129 I HN 0.528 nan 8.210 nan 0.000 0.438 130 M N 5.523 125.144 119.600 0.035 0.000 2.363 130 M HA 0.495 4.974 4.480 -0.001 0.000 0.343 130 M C -0.617 175.706 176.300 0.037 0.000 1.165 130 M CA 0.132 55.449 55.300 0.028 0.000 1.046 130 M CB 1.808 34.419 32.600 0.018 0.000 1.648 130 M HN 0.714 nan 8.290 nan 0.000 0.452 131 T N 1.380 115.964 114.554 0.049 0.000 2.804 131 T HA 0.563 4.912 4.350 -0.001 0.000 0.290 131 T C -2.017 172.768 174.700 0.142 0.000 1.099 131 T CA -0.373 61.771 62.100 0.073 0.000 1.011 131 T CB 1.332 70.235 68.868 0.059 0.000 1.291 131 T HN 0.832 nan 8.240 nan 0.000 0.523 132 H N -0.569 118.504 119.070 0.004 0.000 2.996 132 H HA 0.588 5.143 4.556 -0.001 0.000 0.368 132 H C 0.204 175.550 175.328 0.030 0.000 1.185 132 H CA 0.285 56.338 56.048 0.009 0.000 1.160 132 H CB 1.175 30.939 29.762 0.004 0.000 1.820 132 H HN 1.035 nan 8.280 nan 0.000 0.547 133 C N 2.355 121.455 119.300 -0.334 0.000 0.168 133 C HA -0.198 4.261 4.460 -0.001 0.000 0.017 133 C C -0.394 174.615 174.990 0.032 0.000 0.171 133 C CA 0.861 59.771 59.018 -0.179 0.000 0.499 133 C CB -1.397 26.270 27.740 -0.122 0.000 3.212 133 C HN 1.018 nan 8.230 nan 0.000 1.118 134 H N 1.063 120.121 119.070 -0.021 0.000 2.488 134 H HA 0.501 5.057 4.556 -0.001 0.000 0.237 134 H C -0.457 174.886 175.328 0.026 0.000 1.395 134 H CA 0.748 56.805 56.048 0.015 0.000 1.491 134 H CB 0.485 30.262 29.762 0.025 0.000 1.567 134 H HN 0.794 nan 8.280 nan 0.000 0.508 135 S N 3.419 118.970 115.700 -0.248 0.000 2.475 135 S HA 0.195 4.664 4.470 -0.001 0.000 0.281 135 S C 1.130 175.571 174.600 -0.265 0.000 1.198 135 S CA -0.593 57.487 58.200 -0.199 0.000 1.063 135 S CB 1.079 64.227 63.200 -0.086 0.000 0.972 135 S HN 0.742 nan 8.310 nan 0.000 0.486 136 K N 3.526 123.803 120.400 -0.204 0.000 2.026 136 K HA -0.079 4.241 4.320 -0.001 0.000 0.208 136 K C 2.340 178.902 176.600 -0.064 0.000 1.048 136 K CA 1.440 57.654 56.287 -0.123 0.000 0.929 136 K CB -0.388 32.090 32.500 -0.036 0.000 0.713 136 K HN 0.747 nan 8.250 nan 0.000 0.439 137 A N 1.652 124.442 122.820 -0.050 0.000 1.883 137 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 137 A C 2.391 179.961 177.584 -0.024 0.000 1.186 137 A CA 2.127 54.146 52.037 -0.030 0.000 0.624 137 A CB -0.857 18.122 19.000 -0.036 0.000 0.822 137 A HN 0.362 nan 8.150 nan 0.000 0.444 138 A N -0.046 122.752 122.820 -0.037 0.000 1.858 138 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 138 A C 2.140 179.719 177.584 -0.008 0.000 1.190 138 A CA 1.617 53.644 52.037 -0.018 0.000 0.617 138 A CB -0.712 18.275 19.000 -0.022 0.000 0.827 138 A HN 0.510 nan 8.150 nan 0.000 0.443 139 I N -0.387 120.166 120.570 -0.028 0.000 2.264 139 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 139 I C 2.807 178.928 176.117 0.007 0.000 1.111 139 I CA 1.502 62.807 61.300 0.009 0.000 1.382 139 I CB -0.333 37.681 38.000 0.022 0.000 1.060 139 I HN 0.438 nan 8.210 nan 0.000 0.418 140 S N 0.581 116.276 115.700 -0.008 0.000 2.387 140 S HA -0.162 4.307 4.470 -0.001 0.000 0.230 140 S C 2.092 176.686 174.600 -0.009 0.000 1.035 140 S CA 1.573 59.761 58.200 -0.020 0.000 1.014 140 S CB -0.268 62.926 63.200 -0.010 0.000 0.836 140 S HN 0.254 nan 8.310 nan 0.000 0.466 141 V N 1.845 121.768 119.914 0.015 0.000 2.295 141 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 141 V C 2.485 178.605 176.094 0.043 0.000 1.049 141 V CA 2.264 64.586 62.300 0.037 0.000 1.024 141 V CB -0.616 31.239 31.823 0.053 0.000 0.648 141 V HN 0.530 nan 8.190 nan 0.000 0.447 142 M N -0.662 118.963 119.600 0.041 0.000 2.067 142 M HA -0.203 4.276 4.480 -0.001 0.000 0.260 142 M C 2.367 178.703 176.300 0.061 0.000 1.069 142 M CA 1.925 57.261 55.300 0.059 0.000 1.117 142 M CB -0.554 32.076 32.600 0.049 0.000 1.334 142 M HN 0.173 nan 8.290 nan 0.000 0.407 143 K N -0.048 120.341 120.400 -0.017 0.000 2.001 143 K HA -0.175 4.144 4.320 -0.001 0.000 0.214 143 K C 1.875 178.485 176.600 0.017 0.000 1.050 143 K CA 2.243 58.464 56.287 -0.111 0.000 0.934 143 K CB -0.292 31.984 32.500 -0.373 0.000 0.718 143 K HN 0.292 nan 8.250 nan 0.000 0.443 144 T N 1.040 115.588 114.554 -0.011 0.000 2.624 144 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 144 T C 1.884 176.610 174.700 0.043 0.000 1.041 144 T CA 1.776 63.878 62.100 0.004 0.000 1.159 144 T CB -0.472 68.389 68.868 -0.012 0.000 0.863 144 T HN 0.458 nan 8.240 nan 0.000 0.434 145 A N 1.410 124.273 122.820 0.072 0.000 1.917 145 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 145 A C 2.151 179.803 177.584 0.113 0.000 1.182 145 A CA 1.756 53.842 52.037 0.082 0.000 0.633 145 A CB -1.242 17.819 19.000 0.102 0.000 0.819 145 A HN 0.796 nan 8.150 nan 0.000 0.448 146 W N 0.933 122.217 121.300 -0.026 0.000 2.342 146 W HA -0.159 4.500 4.660 -0.001 0.000 0.297 146 W C 1.330 177.832 176.519 -0.027 0.000 1.213 146 W CA 1.847 59.181 57.345 -0.018 0.000 1.251 146 W CB -0.139 29.313 29.460 -0.013 0.000 1.136 146 W HN 0.534 nan 8.180 nan 0.000 0.526 147 E N -0.074 120.144 120.200 0.029 0.000 2.511 147 E HA -0.133 4.216 4.350 -0.001 0.000 0.196 147 E C 1.519 178.052 176.600 -0.112 0.000 1.066 147 E CA 0.444 56.799 56.400 -0.075 0.000 0.871 147 E CB -0.077 29.625 29.700 0.004 0.000 0.863 147 E HN 0.477 nan 8.360 nan 0.000 0.520 148 Q N -0.535 119.205 119.800 -0.100 0.000 2.222 148 Q HA 0.150 4.489 4.340 -0.001 0.000 0.206 148 Q C 0.783 176.705 176.000 -0.130 0.000 0.877 148 Q CA 0.272 56.020 55.803 -0.092 0.000 0.958 148 Q CB 1.079 29.784 28.738 -0.055 0.000 1.075 148 Q HN 0.348 nan 8.270 nan 0.000 0.483 149 G N 1.641 110.308 108.800 -0.221 0.000 2.176 149 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.253 149 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.253 149 G C -0.052 174.700 174.900 -0.246 0.000 0.979 149 G CA -0.220 44.722 45.100 -0.264 0.000 0.641 149 G HN 0.245 nan 8.290 nan 0.000 0.530 150 K N 0.887 121.180 120.400 -0.178 0.000 2.412 150 K HA 0.289 4.608 4.320 -0.001 0.000 0.284 150 K C -0.483 176.086 176.600 -0.052 0.000 1.046 150 K CA -0.149 56.093 56.287 -0.075 0.000 0.999 150 K CB 0.659 33.165 32.500 0.010 0.000 0.941 150 K HN 0.203 nan 8.250 nan 0.000 0.474 151 D N 4.694 125.086 120.400 -0.014 0.000 2.453 151 D HA 0.123 4.762 4.640 -0.001 0.000 0.223 151 D C -0.362 176.045 176.300 0.179 0.000 1.183 151 D CA -0.276 53.769 54.000 0.075 0.000 0.933 151 D CB 0.012 40.831 40.800 0.032 0.000 1.038 151 D HN 0.385 nan 8.370 nan 0.000 0.513 152 I N -0.725 120.043 120.570 0.330 0.000 2.863 152 I HA 0.628 4.797 4.170 -0.001 0.000 0.311 152 I C -0.724 175.512 176.117 0.198 0.000 1.026 152 I CA -1.103 60.338 61.300 0.234 0.000 1.077 152 I CB 2.035 40.168 38.000 0.221 0.000 1.262 152 I HN -0.071 nan 8.210 nan 0.000 0.461 153 K N 3.051 123.513 120.400 0.104 0.000 2.482 153 K HA 0.661 4.981 4.320 -0.001 0.000 0.251 153 K C -1.916 174.699 176.600 0.026 0.000 0.936 153 K CA -0.643 55.674 56.287 0.049 0.000 0.791 153 K CB 2.528 35.054 32.500 0.043 0.000 1.213 153 K HN 0.613 nan 8.250 nan 0.000 0.428 154 V N 5.571 125.486 119.914 0.000 0.000 2.417 154 V HA 0.418 4.538 4.120 -0.001 0.000 0.291 154 V C -0.102 175.991 176.094 -0.000 0.000 1.024 154 V CA -0.797 61.507 62.300 0.007 0.000 0.861 154 V CB 1.508 33.335 31.823 0.007 0.000 0.985 154 V HN 0.683 nan 8.190 nan 0.000 0.436 155 I N 5.280 125.849 120.570 -0.001 0.000 2.291 155 I HA 0.288 4.458 4.170 -0.001 0.000 0.290 155 I C -0.306 175.809 176.117 -0.002 0.000 1.050 155 I CA -0.399 60.890 61.300 -0.018 0.000 1.245 155 I CB 1.324 39.309 38.000 -0.025 0.000 1.405 155 I HN 0.277 nan 8.210 nan 0.000 0.478 156 V N 5.525 125.435 119.914 -0.007 0.000 2.407 156 V HA 0.213 4.333 4.120 -0.001 0.000 0.278 156 V C 0.620 176.639 176.094 -0.125 0.000 1.037 156 V CA -0.519 61.775 62.300 -0.010 0.000 0.900 156 V CB 1.516 33.375 31.823 0.059 0.000 0.983 156 V HN 0.798 nan 8.190 nan 0.000 0.459 157 T N 0.569 115.092 114.554 -0.052 0.000 2.856 157 T HA 0.264 4.614 4.350 -0.001 0.000 0.292 157 T C 1.018 175.623 174.700 -0.159 0.000 0.980 157 T CA -0.367 61.686 62.100 -0.078 0.000 1.091 157 T CB 1.489 70.449 68.868 0.153 0.000 0.936 157 T HN 0.787 nan 8.240 nan 0.000 0.503 158 E N 2.522 122.521 120.200 -0.335 0.000 2.108 158 E HA -0.239 4.111 4.350 -0.001 0.000 0.203 158 E C -0.047 176.545 176.600 -0.013 0.000 1.022 158 E CA 1.728 58.021 56.400 -0.178 0.000 0.823 158 E CB -0.561 29.119 29.700 -0.034 0.000 0.744 158 E HN 0.942 nan 8.360 nan 0.000 0.456 159 T N 1.103 115.632 114.554 -0.043 0.000 3.574 159 T HA -0.160 4.190 4.350 -0.001 0.000 0.406 159 T C -0.276 174.309 174.700 -0.192 0.000 0.765 159 T CA 0.557 62.566 62.100 -0.152 0.000 2.116 159 T CB -0.950 67.711 68.868 -0.345 0.000 1.724 159 T HN 0.235 nan 8.240 nan 0.000 0.738 160 R N 1.819 122.183 120.500 -0.226 0.000 2.774 160 R HA 0.196 4.535 4.340 -0.001 0.000 0.269 160 R C -0.995 175.149 176.300 -0.261 0.000 1.068 160 R CA -1.549 54.301 56.100 -0.416 0.000 1.180 160 R CB 0.105 30.173 30.300 -0.388 0.000 1.077 160 R HN 0.269 nan 8.270 nan 0.000 0.513 161 P HA 0.060 nan 4.420 nan 0.000 0.234 161 P C 0.185 177.135 177.300 -0.583 0.000 1.175 161 P CA 0.833 63.676 63.100 -0.428 0.000 0.801 161 P CB 0.427 31.989 31.700 -0.230 0.000 0.891 162 K N -0.677 119.538 120.400 -0.309 0.000 2.476 162 K HA 0.008 4.327 4.320 -0.001 0.000 0.196 162 K C -0.280 176.395 176.600 0.125 0.000 1.025 162 K CA 0.017 56.256 56.287 -0.080 0.000 1.138 162 K CB -0.478 32.030 32.500 0.013 0.000 0.860 162 K HN 0.127 nan 8.250 nan 0.000 0.515 163 W N 0.074 121.383 121.300 0.015 0.000 4.551 163 W HA -0.262 4.397 4.660 -0.001 0.000 0.343 163 W C 0.532 177.071 176.519 0.034 0.000 1.269 163 W CA 0.011 57.380 57.345 0.041 0.000 0.799 163 W CB -2.738 26.751 29.460 0.049 0.000 2.352 163 W HN 0.205 nan 8.180 nan 0.000 1.462 164 Q N 0.556 120.441 119.800 0.142 0.000 2.449 164 Q HA -0.048 4.291 4.340 -0.001 0.000 0.214 164 Q C 2.338 178.422 176.000 0.140 0.000 0.986 164 Q CA 1.825 57.693 55.803 0.108 0.000 0.893 164 Q CB -0.668 28.116 28.738 0.077 0.000 0.940 164 Q HN 0.587 nan 8.270 nan 0.000 0.477 165 G N 0.702 109.609 108.800 0.177 0.000 2.418 165 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 165 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 165 G C 1.155 176.253 174.900 0.329 0.000 1.158 165 G CA 0.602 45.834 45.100 0.220 0.000 0.771 165 G HN 0.298 nan 8.290 nan 0.000 0.545 166 K N -0.014 120.590 120.400 0.340 0.000 2.103 166 K HA -0.001 4.318 4.320 -0.001 0.000 0.207 166 K C 2.407 179.045 176.600 0.063 0.000 1.048 166 K CA 1.031 57.419 56.287 0.169 0.000 0.930 166 K CB -0.247 32.293 32.500 0.067 0.000 0.716 166 K HN 0.364 nan 8.250 nan 0.000 0.444 167 I N 0.695 121.282 120.570 0.029 0.000 2.179 167 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 167 I C 2.183 178.303 176.117 0.005 0.000 1.088 167 I CA 1.293 62.540 61.300 -0.088 0.000 1.357 167 I CB -0.592 37.226 38.000 -0.303 0.000 1.051 167 I HN 0.133 nan 8.210 nan 0.000 0.409 168 T N 0.801 115.448 114.554 0.155 0.000 2.821 168 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 168 T C 2.067 176.839 174.700 0.120 0.000 1.046 168 T CA 1.352 63.594 62.100 0.238 0.000 1.139 168 T CB -0.269 68.734 68.868 0.225 0.000 0.871 168 T HN 0.465 nan 8.240 nan 0.000 0.454 169 A N 1.981 124.874 122.820 0.122 0.000 1.845 169 A HA -0.119 4.200 4.320 -0.001 0.000 0.215 169 A C 2.253 179.838 177.584 0.001 0.000 1.195 169 A CA 1.660 53.754 52.037 0.094 0.000 0.616 169 A CB -0.490 18.620 19.000 0.183 0.000 0.832 169 A HN 0.443 nan 8.150 nan 0.000 0.443 170 K N -0.497 119.886 120.400 -0.028 0.000 1.991 170 K HA -0.215 4.104 4.320 -0.001 0.000 0.212 170 K C 2.188 178.707 176.600 -0.135 0.000 1.049 170 K CA 1.749 57.986 56.287 -0.082 0.000 0.932 170 K CB -0.249 32.198 32.500 -0.088 0.000 0.717 170 K HN 0.672 nan 8.250 nan 0.000 0.441 171 E N 1.028 121.146 120.200 -0.137 0.000 2.070 171 E HA -0.229 4.121 4.350 -0.001 0.000 0.197 171 E C 2.007 178.350 176.600 -0.429 0.000 1.004 171 E CA 1.281 57.522 56.400 -0.265 0.000 0.805 171 E CB -0.040 29.590 29.700 -0.115 0.000 0.744 171 E HN 0.224 nan 8.360 nan 0.000 0.451 172 L N 0.090 121.205 121.223 -0.180 0.000 2.083 172 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 172 L C 2.654 179.419 176.870 -0.175 0.000 1.083 172 L CA 0.969 55.751 54.840 -0.096 0.000 0.752 172 L CB -0.482 41.573 42.059 -0.008 0.000 0.899 172 L HN 0.224 nan 8.230 nan 0.000 0.433 173 A N -1.028 121.694 122.820 -0.162 0.000 2.015 173 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 173 A C 2.532 180.020 177.584 -0.159 0.000 1.163 173 A CA 1.819 53.767 52.037 -0.148 0.000 0.646 173 A CB -0.504 18.435 19.000 -0.102 0.000 0.806 173 A HN 0.350 nan 8.150 nan 0.000 0.448 174 S N -1.433 114.132 115.700 -0.225 0.000 2.382 174 S HA -0.142 4.327 4.470 -0.001 0.000 0.228 174 S C 1.596 176.104 174.600 -0.153 0.000 1.027 174 S CA 1.206 59.274 58.200 -0.220 0.000 0.991 174 S CB -0.493 62.514 63.200 -0.321 0.000 0.823 174 S HN 0.621 nan 8.310 nan 0.000 0.469 175 Y N 1.264 121.503 120.300 -0.101 0.000 2.632 175 Y HA 0.261 4.811 4.550 -0.001 0.000 0.301 175 Y C 1.948 177.756 175.900 -0.154 0.000 1.172 175 Y CA -0.167 57.870 58.100 -0.105 0.000 1.328 175 Y CB -0.817 37.537 38.460 -0.175 0.000 1.016 175 Y HN 0.383 nan 8.280 nan 0.000 0.529 176 G N 0.325 109.088 108.800 -0.062 0.000 2.136 176 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.242 176 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.242 176 G C 0.067 174.721 174.900 -0.409 0.000 0.989 176 G CA -0.001 45.066 45.100 -0.055 0.000 0.682 176 G HN 0.318 nan 8.290 nan 0.000 0.522 177 I N 2.586 122.749 120.570 -0.680 0.000 2.365 177 I HA 0.286 4.455 4.170 -0.001 0.000 0.291 177 I C -1.524 174.368 176.117 -0.374 0.000 1.004 177 I CA -2.329 58.417 61.300 -0.924 0.000 1.311 177 I CB 1.349 38.856 38.000 -0.822 0.000 1.401 177 I HN -0.076 nan 8.210 nan 0.000 0.491 178 P HA 0.110 nan 4.420 nan 0.000 0.271 178 P C -0.703 176.554 177.300 -0.072 0.000 1.226 178 P CA 0.059 63.106 63.100 -0.087 0.000 0.765 178 P CB 1.192 32.886 31.700 -0.009 0.000 0.835 179 V N 5.418 125.304 119.914 -0.047 0.000 2.715 179 V HA 0.459 4.579 4.120 -0.001 0.000 0.310 179 V C 0.493 176.589 176.094 0.004 0.000 1.054 179 V CA -0.806 61.484 62.300 -0.017 0.000 0.928 179 V CB 2.139 33.962 31.823 0.001 0.000 1.007 179 V HN 0.407 nan 8.190 nan 0.000 0.437 180 I N 3.432 124.008 120.570 0.009 0.000 2.418 180 I HA 0.396 4.566 4.170 -0.001 0.000 0.287 180 I C -1.424 174.727 176.117 0.058 0.000 1.008 180 I CA -0.629 60.670 61.300 -0.001 0.000 1.104 180 I CB 1.732 39.678 38.000 -0.089 0.000 1.264 180 I HN 0.627 nan 8.210 nan 0.000 0.438 181 Y N 7.770 128.052 120.300 -0.030 0.000 2.341 181 Y HA 0.666 5.216 4.550 -0.001 0.000 0.337 181 Y C -0.556 175.360 175.900 0.027 0.000 1.014 181 Y CA -0.517 57.589 58.100 0.010 0.000 1.111 181 Y CB 1.338 39.810 38.460 0.021 0.000 1.194 181 Y HN 0.328 nan 8.280 nan 0.000 0.462 182 V N 4.481 124.223 119.914 -0.286 0.000 3.159 182 V HA 0.750 4.869 4.120 -0.001 0.000 0.308 182 V C -0.635 175.336 176.094 -0.204 0.000 1.190 182 V CA -0.906 61.340 62.300 -0.090 0.000 1.037 182 V CB 0.883 32.740 31.823 0.057 0.000 1.060 182 V HN 0.802 nan 8.190 nan 0.000 0.437 183 V N -0.533 119.377 119.914 -0.006 0.000 2.924 183 V HA 0.379 4.499 4.120 -0.001 0.000 0.305 183 V C 1.146 177.237 176.094 -0.006 0.000 1.073 183 V CA 0.404 62.709 62.300 0.008 0.000 1.098 183 V CB 0.655 32.519 31.823 0.068 0.000 1.000 183 V HN 0.919 nan 8.190 nan 0.000 0.484 184 D N 2.070 122.468 120.400 -0.003 0.000 2.158 184 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 184 D C 2.164 178.459 176.300 -0.008 0.000 0.995 184 D CA 2.060 56.064 54.000 0.007 0.000 0.846 184 D CB -0.089 40.731 40.800 0.033 0.000 0.941 184 D HN 0.724 nan 8.370 nan 0.000 0.456 185 S N 0.154 115.852 115.700 -0.003 0.000 2.469 185 S HA -0.072 4.398 4.470 -0.001 0.000 0.238 185 S C 1.880 176.473 174.600 -0.012 0.000 0.998 185 S CA 0.746 58.939 58.200 -0.012 0.000 0.957 185 S CB 0.018 63.211 63.200 -0.013 0.000 0.764 185 S HN 0.369 nan 8.310 nan 0.000 0.514 186 A N 0.778 123.611 122.820 0.020 0.000 2.238 186 A HA 0.513 4.832 4.320 -0.001 0.000 0.208 186 A C 2.136 179.765 177.584 0.075 0.000 1.177 186 A CA 0.871 52.939 52.037 0.052 0.000 0.804 186 A CB -0.555 18.563 19.000 0.196 0.000 0.823 186 A HN 0.441 nan 8.150 nan 0.000 0.482 187 A N 0.824 123.663 122.820 0.032 0.000 1.903 187 A HA -0.262 4.058 4.320 -0.001 0.000 0.219 187 A C 2.223 179.790 177.584 -0.029 0.000 1.191 187 A CA 1.989 54.028 52.037 0.004 0.000 0.638 187 A CB -0.483 18.485 19.000 -0.054 0.000 0.823 187 A HN 0.590 nan 8.150 nan 0.000 0.451 188 R N -1.881 118.596 120.500 -0.038 0.000 2.062 188 R HA -0.168 4.171 4.340 -0.001 0.000 0.229 188 R C 2.204 178.432 176.300 -0.119 0.000 1.128 188 R CA 1.679 57.740 56.100 -0.064 0.000 0.960 188 R CB -0.526 29.775 30.300 0.001 0.000 0.855 188 R HN 0.687 nan 8.270 nan 0.000 0.432 189 H N -0.692 118.248 119.070 -0.217 0.000 2.357 189 H HA -0.209 4.346 4.556 -0.001 0.000 0.296 189 H C 0.739 175.792 175.328 -0.458 0.000 1.108 189 H CA 2.432 58.257 56.048 -0.372 0.000 1.273 189 H CB -0.082 29.350 29.762 -0.551 0.000 1.367 189 H HN 0.307 nan 8.280 nan 0.000 0.498 190 Y N -1.686 118.570 120.300 -0.074 0.000 2.457 190 Y HA 0.104 4.653 4.550 -0.001 0.000 0.263 190 Y C 1.901 177.700 175.900 -0.168 0.000 1.164 190 Y CA 0.198 58.224 58.100 -0.123 0.000 1.274 190 Y CB -0.010 38.436 38.460 -0.024 0.000 1.097 190 Y HN 0.262 nan 8.280 nan 0.000 0.523 191 M N 0.820 120.318 119.600 -0.170 0.000 2.296 191 M HA -0.136 4.344 4.480 -0.001 0.000 0.265 191 M C 1.616 177.706 176.300 -0.350 0.000 1.064 191 M CA 1.628 56.751 55.300 -0.296 0.000 1.109 191 M CB -0.283 32.006 32.600 -0.519 0.000 1.396 191 M HN 0.017 nan 8.290 nan 0.000 0.430 192 K N 0.014 120.200 120.400 -0.357 0.000 2.281 192 K HA -0.108 4.211 4.320 -0.001 0.000 0.203 192 K C 1.192 177.767 176.600 -0.042 0.000 1.046 192 K CA 1.561 57.756 56.287 -0.153 0.000 0.938 192 K CB -0.504 31.933 32.500 -0.105 0.000 0.737 192 K HN 0.586 nan 8.250 nan 0.000 0.458 193 M N -1.174 118.412 119.600 -0.023 0.000 2.596 193 M HA 0.264 4.743 4.480 -0.001 0.000 0.364 193 M C -0.655 175.658 176.300 0.020 0.000 1.158 193 M CA -0.301 55.010 55.300 0.018 0.000 0.940 193 M CB 0.942 33.569 32.600 0.044 0.000 1.388 193 M HN -0.323 nan 8.290 nan 0.000 0.522 194 T N 0.596 115.153 114.554 0.005 0.000 2.902 194 T HA 0.348 4.697 4.350 -0.001 0.000 0.283 194 T C 0.148 174.870 174.700 0.037 0.000 1.009 194 T CA -0.562 61.549 62.100 0.018 0.000 1.051 194 T CB 2.058 70.928 68.868 0.004 0.000 0.999 194 T HN 0.198 nan 8.240 nan 0.000 0.474 195 D N 0.912 121.345 120.400 0.054 0.000 2.525 195 D HA 0.141 4.780 4.640 -0.001 0.000 0.248 195 D C 0.127 176.493 176.300 0.110 0.000 1.000 195 D CA 0.565 54.609 54.000 0.073 0.000 0.923 195 D CB 0.564 41.402 40.800 0.062 0.000 1.101 195 D HN 0.177 nan 8.370 nan 0.000 0.493 196 K N 0.350 120.815 120.400 0.107 0.000 2.427 196 K HA 0.477 4.796 4.320 -0.001 0.000 0.252 196 K C -1.098 175.558 176.600 0.094 0.000 0.931 196 K CA -0.630 55.744 56.287 0.144 0.000 0.793 196 K CB 3.260 35.859 32.500 0.166 0.000 1.211 196 K HN -0.282 nan 8.250 nan 0.000 0.426 197 V N 3.404 123.364 119.914 0.077 0.000 2.357 197 V HA 0.442 4.561 4.120 -0.001 0.000 0.284 197 V C -0.897 175.213 176.094 0.026 0.000 1.018 197 V CA -0.805 61.515 62.300 0.034 0.000 0.841 197 V CB 1.525 33.349 31.823 0.001 0.000 0.991 197 V HN 0.439 nan 8.190 nan 0.000 0.437 198 V N 7.096 127.030 119.914 0.035 0.000 2.407 198 V HA 0.584 4.703 4.120 -0.001 0.000 0.291 198 V C -0.071 176.036 176.094 0.022 0.000 1.018 198 V CA -0.285 62.033 62.300 0.029 0.000 0.842 198 V CB 1.426 33.278 31.823 0.049 0.000 0.996 198 V HN 0.830 nan 8.190 nan 0.000 0.426 199 M N 2.437 122.040 119.600 0.005 0.000 2.691 199 M HA 0.725 5.204 4.480 -0.001 0.000 0.293 199 M C 0.608 176.898 176.300 -0.016 0.000 1.259 199 M CA -0.478 54.828 55.300 0.011 0.000 0.827 199 M CB 2.480 35.096 32.600 0.028 0.000 1.753 199 M HN 0.686 nan 8.290 nan 0.000 0.465 200 G N 0.247 109.035 108.800 -0.019 0.000 2.606 200 G HA2 0.884 4.843 3.960 -0.001 0.000 0.262 200 G HA3 0.884 4.843 3.960 -0.001 0.000 0.262 200 G C -1.585 173.272 174.900 -0.072 0.000 1.394 200 G CA -0.548 44.524 45.100 -0.047 0.000 1.044 200 G HN 0.862 nan 8.290 nan 0.000 0.553 201 A N -1.559 121.199 122.820 -0.103 0.000 2.589 201 A HA 0.567 4.887 4.320 -0.001 0.000 0.296 201 A C -0.045 177.430 177.584 -0.183 0.000 1.062 201 A CA 0.180 52.122 52.037 -0.158 0.000 0.686 201 A CB 1.606 20.480 19.000 -0.209 0.000 1.282 201 A HN 0.616 nan 8.150 nan 0.000 0.404 202 D N 0.685 120.917 120.400 -0.280 0.000 2.183 202 D HA 0.161 4.800 4.640 -0.001 0.000 0.205 202 D C 0.731 176.882 176.300 -0.248 0.000 0.962 202 D CA 1.856 55.658 54.000 -0.330 0.000 0.849 202 D CB 0.250 40.581 40.800 -0.783 0.000 0.978 202 D HN 0.836 nan 8.370 nan 0.000 0.488 203 S N -1.192 114.343 115.700 -0.275 0.000 2.611 203 S HA 0.536 5.006 4.470 -0.001 0.000 0.268 203 S C -1.348 173.027 174.600 -0.375 0.000 1.156 203 S CA -1.113 56.950 58.200 -0.228 0.000 0.817 203 S CB 1.476 64.659 63.200 -0.028 0.000 1.122 203 S HN 0.012 nan 8.310 nan 0.000 0.466 204 I N 2.080 122.307 120.570 -0.572 0.000 2.533 204 I HA 0.480 4.649 4.170 -0.001 0.000 0.290 204 I C 0.607 176.244 176.117 -0.801 0.000 1.056 204 I CA -0.211 60.654 61.300 -0.725 0.000 1.057 204 I CB 1.774 39.009 38.000 -1.276 0.000 1.240 204 I HN 1.071 nan 8.210 nan 0.000 0.423 205 T N 1.523 115.735 114.554 -0.569 0.000 2.847 205 T HA 0.276 4.626 4.350 -0.001 0.000 0.279 205 T C 1.223 175.733 174.700 -0.317 0.000 0.984 205 T CA -0.441 61.363 62.100 -0.494 0.000 0.988 205 T CB 1.933 70.671 68.868 -0.216 0.000 1.040 205 T HN 0.347 nan 8.240 nan 0.000 0.528 206 V N 1.665 121.429 119.914 -0.249 0.000 2.660 206 V HA -0.145 3.975 4.120 -0.001 0.000 0.257 206 V C 1.739 177.768 176.094 -0.108 0.000 1.088 206 V CA 2.095 64.267 62.300 -0.213 0.000 1.106 206 V CB -1.170 30.481 31.823 -0.287 0.000 0.686 206 V HN 0.899 nan 8.190 nan 0.000 0.481 207 N N -0.403 118.243 118.700 -0.089 0.000 2.270 207 N HA 0.216 4.955 4.740 -0.001 0.000 0.198 207 N C 1.181 176.671 175.510 -0.035 0.000 1.117 207 N CA 0.550 53.577 53.050 -0.038 0.000 0.845 207 N CB 0.536 39.000 38.487 -0.037 0.000 0.980 207 N HN 0.610 nan 8.380 nan 0.000 0.486 208 G N 0.898 109.650 108.800 -0.080 0.000 2.148 208 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.254 208 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.254 208 G C 0.201 175.014 174.900 -0.146 0.000 0.981 208 G CA 0.176 45.217 45.100 -0.099 0.000 0.670 208 G HN 0.493 nan 8.290 nan 0.000 0.528 209 A N -0.596 122.130 122.820 -0.157 0.000 2.371 209 A HA 0.701 5.020 4.320 -0.001 0.000 0.257 209 A C 0.402 177.867 177.584 -0.199 0.000 1.089 209 A CA 0.248 52.194 52.037 -0.151 0.000 0.794 209 A CB 1.157 20.086 19.000 -0.119 0.000 1.029 209 A HN 1.152 nan 8.150 nan 0.000 0.488 210 V N 3.649 123.464 119.914 -0.165 0.000 2.347 210 V HA 0.277 4.396 4.120 -0.001 0.000 0.280 210 V C -0.141 175.865 176.094 -0.146 0.000 1.021 210 V CA -0.094 62.095 62.300 -0.186 0.000 0.847 210 V CB 1.033 32.763 31.823 -0.156 0.000 0.990 210 V HN 0.682 nan 8.190 nan 0.000 0.444 211 I N 5.222 125.677 120.570 -0.191 0.000 2.304 211 I HA 0.437 4.607 4.170 -0.001 0.000 0.291 211 I C -0.009 175.935 176.117 -0.289 0.000 1.018 211 I CA 0.142 61.325 61.300 -0.195 0.000 1.260 211 I CB 1.031 38.897 38.000 -0.222 0.000 1.390 211 I HN 0.658 nan 8.210 nan 0.000 0.475 212 N N 4.315 122.921 118.700 -0.156 0.000 2.732 212 N HA 0.288 5.028 4.740 -0.001 0.000 0.259 212 N C -0.861 174.786 175.510 0.229 0.000 1.402 212 N CA -0.848 52.148 53.050 -0.090 0.000 0.829 212 N CB 1.274 39.748 38.487 -0.022 0.000 1.495 212 N HN 0.253 nan 8.380 nan 0.000 0.511 213 K N 0.935 121.541 120.400 0.342 0.000 2.600 213 K HA -0.034 4.285 4.320 -0.001 0.000 0.280 213 K C -0.253 176.526 176.600 0.299 0.000 0.971 213 K CA 0.087 56.604 56.287 0.382 0.000 1.053 213 K CB -0.176 32.421 32.500 0.161 0.000 0.856 213 K HN 0.527 nan 8.250 nan 0.000 0.495 214 I N 3.958 124.655 120.570 0.212 0.000 2.821 214 I HA 0.121 4.290 4.170 -0.001 0.000 0.294 214 I C 1.280 177.538 176.117 0.236 0.000 1.210 214 I CA 2.329 63.727 61.300 0.164 0.000 1.430 214 I CB -0.102 37.941 38.000 0.072 0.000 1.356 214 I HN 0.843 nan 8.210 nan 0.000 0.563 215 G N 3.582 112.463 108.800 0.135 0.000 2.352 215 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.204 215 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.204 215 G C 0.970 175.757 174.900 -0.189 0.000 1.004 215 G CA 0.253 45.348 45.100 -0.008 0.000 0.648 215 G HN 0.604 nan 8.290 nan 0.000 0.491 216 T N 1.648 116.187 114.554 -0.026 0.000 2.635 216 T HA 0.024 4.374 4.350 -0.001 0.000 0.267 216 T C 2.738 177.417 174.700 -0.034 0.000 1.040 216 T CA 2.915 64.999 62.100 -0.028 0.000 1.156 216 T CB -0.537 68.384 68.868 0.088 0.000 0.863 216 T HN 1.250 nan 8.240 nan 0.000 0.430 217 A N 0.800 123.630 122.820 0.016 0.000 1.972 217 A HA 0.040 4.360 4.320 -0.001 0.000 0.219 217 A C 2.328 179.929 177.584 0.028 0.000 1.169 217 A CA 1.078 53.148 52.037 0.055 0.000 0.635 217 A CB -0.808 18.241 19.000 0.081 0.000 0.810 217 A HN 0.481 nan 8.150 nan 0.000 0.446 218 L N -0.704 120.507 121.223 -0.021 0.000 2.093 218 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 218 L C 2.424 179.244 176.870 -0.083 0.000 1.085 218 L CA 1.162 55.974 54.840 -0.046 0.000 0.755 218 L CB -0.296 41.729 42.059 -0.057 0.000 0.904 218 L HN 0.428 nan 8.230 nan 0.000 0.435 219 I N -0.596 119.903 120.570 -0.118 0.000 2.163 219 I HA -0.255 3.915 4.170 -0.001 0.000 0.240 219 I C 2.760 178.824 176.117 -0.090 0.000 1.081 219 I CA 1.105 62.334 61.300 -0.118 0.000 1.353 219 I CB -0.457 37.446 38.000 -0.163 0.000 1.054 219 I HN 0.183 nan 8.210 nan 0.000 0.407 220 A N 0.962 123.742 122.820 -0.066 0.000 1.948 220 A HA -0.221 4.099 4.320 -0.001 0.000 0.220 220 A C 2.389 179.868 177.584 -0.175 0.000 1.177 220 A CA 1.463 53.469 52.037 -0.052 0.000 0.636 220 A CB -0.891 18.135 19.000 0.044 0.000 0.815 220 A HN 0.459 nan 8.150 nan 0.000 0.449 221 L N -0.655 120.427 121.223 -0.235 0.000 1.989 221 L HA -0.163 4.177 4.340 -0.001 0.000 0.211 221 L C 2.537 179.211 176.870 -0.326 0.000 1.071 221 L CA 2.714 57.249 54.840 -0.507 0.000 0.749 221 L CB -1.014 40.886 42.059 -0.266 0.000 0.890 221 L HN 0.451 nan 8.230 nan 0.000 0.431 222 T N -0.708 113.760 114.554 -0.143 0.000 3.055 222 T HA 0.029 4.378 4.350 -0.001 0.000 0.265 222 T C 1.756 176.497 174.700 0.069 0.000 1.111 222 T CA 0.941 63.034 62.100 -0.013 0.000 1.118 222 T CB -0.008 68.874 68.868 0.023 0.000 0.909 222 T HN 0.532 nan 8.240 nan 0.000 0.501 223 A N 1.521 124.323 122.820 -0.030 0.000 1.873 223 A HA 0.004 4.323 4.320 -0.001 0.000 0.215 223 A C 2.145 179.733 177.584 0.006 0.000 1.186 223 A CA 2.083 54.121 52.037 0.002 0.000 0.616 223 A CB -0.585 18.397 19.000 -0.031 0.000 0.823 223 A HN 0.520 nan 8.150 nan 0.000 0.442 224 K N 0.649 120.990 120.400 -0.097 0.000 2.057 224 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 224 K C 1.916 178.470 176.600 -0.077 0.000 1.049 224 K CA 2.096 58.321 56.287 -0.102 0.000 0.931 224 K CB -0.392 31.955 32.500 -0.255 0.000 0.714 224 K HN 0.567 nan 8.250 nan 0.000 0.440 225 E N -0.595 119.540 120.200 -0.108 0.000 2.118 225 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 225 E C 0.699 177.188 176.600 -0.185 0.000 0.992 225 E CA 1.405 57.724 56.400 -0.135 0.000 0.804 225 E CB -0.091 29.526 29.700 -0.138 0.000 0.741 225 E HN 0.614 nan 8.360 nan 0.000 0.458 226 H N -0.355 118.687 119.070 -0.046 0.000 2.519 226 H HA 0.318 4.873 4.556 -0.001 0.000 0.289 226 H C -0.263 175.070 175.328 0.007 0.000 1.040 226 H CA 0.034 56.071 56.048 -0.018 0.000 1.165 226 H CB 0.236 29.988 29.762 -0.017 0.000 1.462 226 H HN 0.068 nan 8.280 nan 0.000 0.555 227 R N 0.004 120.554 120.500 0.084 0.000 3.301 227 R HA -0.132 4.207 4.340 -0.001 0.000 0.249 227 R C -0.980 175.402 176.300 0.137 0.000 0.964 227 R CA 0.227 56.384 56.100 0.096 0.000 0.653 227 R CB -2.159 28.188 30.300 0.080 0.000 1.043 227 R HN 0.079 nan 8.270 nan 0.000 0.454 228 V N 1.443 121.437 119.914 0.132 0.000 2.350 228 V HA 0.140 4.260 4.120 -0.001 0.000 0.276 228 V C 0.836 177.038 176.094 0.181 0.000 1.028 228 V CA -0.779 61.610 62.300 0.148 0.000 0.860 228 V CB 1.178 33.060 31.823 0.098 0.000 0.990 228 V HN 0.330 nan 8.190 nan 0.000 0.453 229 W N 4.870 126.188 121.300 0.030 0.000 2.435 229 W HA 0.022 4.682 4.660 -0.001 0.000 0.337 229 W C -0.458 176.077 176.519 0.026 0.000 1.300 229 W CA 0.567 57.929 57.345 0.029 0.000 1.298 229 W CB 0.564 30.040 29.460 0.027 0.000 1.217 229 W HN 0.506 nan 8.180 nan 0.000 0.565 230 T N 8.348 122.663 114.554 -0.397 0.000 2.809 230 T HA 0.450 4.800 4.350 -0.001 0.000 0.284 230 T C 0.002 174.453 174.700 -0.414 0.000 0.992 230 T CA -0.580 61.350 62.100 -0.283 0.000 0.957 230 T CB 1.059 69.824 68.868 -0.172 0.000 0.942 230 T HN 0.286 nan 8.240 nan 0.000 0.439 231 M N 3.726 123.191 119.600 -0.225 0.000 2.456 231 M HA 0.583 5.062 4.480 -0.001 0.000 0.324 231 M C -0.983 175.260 176.300 -0.094 0.000 1.124 231 M CA -1.096 54.103 55.300 -0.168 0.000 0.959 231 M CB 2.122 34.703 32.600 -0.032 0.000 1.692 231 M HN 0.247 nan 8.290 nan 0.000 0.444 232 I N 2.315 122.828 120.570 -0.096 0.000 2.382 232 I HA 0.407 4.576 4.170 -0.001 0.000 0.285 232 I C -0.053 176.027 176.117 -0.062 0.000 1.007 232 I CA -0.651 60.600 61.300 -0.081 0.000 1.142 232 I CB 1.284 39.215 38.000 -0.115 0.000 1.289 232 I HN 0.797 nan 8.210 nan 0.000 0.453 233 A N 6.001 128.796 122.820 -0.042 0.000 2.347 233 A HA 0.767 5.087 4.320 -0.001 0.000 0.287 233 A C 0.141 177.692 177.584 -0.054 0.000 1.199 233 A CA -0.134 51.886 52.037 -0.029 0.000 0.851 233 A CB 0.157 19.151 19.000 -0.011 0.000 1.118 233 A HN 0.891 nan 8.150 nan 0.000 0.525 234 A N 3.338 126.128 122.820 -0.049 0.000 2.566 234 A HA 0.644 4.964 4.320 -0.001 0.000 0.297 234 A C -0.693 176.865 177.584 -0.043 0.000 1.059 234 A CA -0.738 51.254 52.037 -0.074 0.000 0.691 234 A CB 0.765 19.683 19.000 -0.136 0.000 1.282 234 A HN 0.753 nan 8.150 nan 0.000 0.401 235 E N 0.411 120.508 120.200 -0.171 0.000 2.373 235 E HA 0.372 4.722 4.350 -0.001 0.000 0.263 235 E C 1.485 177.982 176.600 -0.171 0.000 1.073 235 E CA 0.462 56.651 56.400 -0.351 0.000 0.894 235 E CB 0.714 29.839 29.700 -0.959 0.000 1.008 235 E HN 0.754 nan 8.360 nan 0.000 0.420 236 T N -0.591 113.873 114.554 -0.150 0.000 2.737 236 T HA -0.289 4.060 4.350 -0.001 0.000 0.269 236 T C 1.521 176.495 174.700 0.457 0.000 1.040 236 T CA 1.651 63.779 62.100 0.045 0.000 1.142 236 T CB -0.615 68.231 68.868 -0.037 0.000 0.861 236 T HN 0.621 nan 8.240 nan 0.000 0.456 237 Y N 0.892 121.466 120.300 0.457 0.000 2.519 237 Y HA 0.484 5.033 4.550 -0.001 0.000 0.311 237 Y C 1.865 177.876 175.900 0.185 0.000 1.207 237 Y CA -0.804 57.495 58.100 0.332 0.000 1.289 237 Y CB -0.608 38.041 38.460 0.315 0.000 1.059 237 Y HN 0.131 nan 8.280 nan 0.000 0.507 238 K N -0.191 120.326 120.400 0.194 0.000 2.353 238 K HA 0.149 4.468 4.320 -0.001 0.000 0.195 238 K C -0.686 175.926 176.600 0.019 0.000 1.031 238 K CA -0.246 56.087 56.287 0.076 0.000 1.079 238 K CB 0.197 32.649 32.500 -0.079 0.000 0.857 238 K HN 0.114 nan 8.250 nan 0.000 0.535 239 F N 1.987 121.911 119.950 -0.043 0.000 2.412 239 F HA 0.127 4.653 4.527 -0.001 0.000 0.348 239 F C 0.690 176.425 175.800 -0.107 0.000 1.102 239 F CA -0.498 57.430 58.000 -0.120 0.000 1.196 239 F CB 0.454 39.442 39.000 -0.019 0.000 1.144 239 F HN 0.136 nan 8.300 nan 0.000 0.541 240 H N 1.420 120.490 119.070 -0.001 0.000 2.851 240 H HA 0.462 5.018 4.556 -0.001 0.000 0.372 240 H C -2.682 172.534 175.328 -0.186 0.000 1.158 240 H CA -2.855 53.147 56.048 -0.078 0.000 1.159 240 H CB 0.899 30.629 29.762 -0.053 0.000 1.757 240 H HN 0.170 nan 8.280 nan 0.000 0.546 241 P HA -0.190 nan 4.420 nan 0.000 0.217 241 P C 0.158 177.396 177.300 -0.103 0.000 1.148 241 P CA 1.477 64.350 63.100 -0.379 0.000 0.834 241 P CB 0.357 31.927 31.700 -0.217 0.000 0.783 242 E N -0.896 119.405 120.200 0.169 0.000 2.376 242 E HA 0.148 4.498 4.350 -0.001 0.000 0.254 242 E C -0.103 176.572 176.600 0.125 0.000 1.213 242 E CA 0.369 56.857 56.400 0.147 0.000 0.945 242 E CB 0.457 30.209 29.700 0.087 0.000 1.057 242 E HN -0.070 nan 8.360 nan 0.000 0.479 243 T N 1.251 115.855 114.554 0.084 0.000 2.859 243 T HA 0.337 4.686 4.350 -0.001 0.000 0.281 243 T C 0.415 175.151 174.700 0.059 0.000 1.005 243 T CA -0.328 61.802 62.100 0.049 0.000 1.025 243 T CB 0.954 69.842 68.868 0.034 0.000 0.977 243 T HN 0.363 nan 8.240 nan 0.000 0.458 244 M N 2.226 121.849 119.600 0.039 0.000 2.231 244 M HA 0.416 4.895 4.480 -0.001 0.000 0.347 244 M C -0.387 175.922 176.300 0.015 0.000 0.901 244 M CA 0.137 55.459 55.300 0.036 0.000 1.064 244 M CB 0.558 33.190 32.600 0.054 0.000 1.861 244 M HN 0.401 nan 8.290 nan 0.000 0.638 245 L N -0.304 120.919 121.223 0.000 0.000 2.468 245 L HA 0.476 4.816 4.340 -0.001 0.000 0.254 245 L C 1.196 178.065 176.870 -0.001 0.000 1.171 245 L CA 0.150 54.985 54.840 -0.009 0.000 0.809 245 L CB 0.282 42.324 42.059 -0.029 0.000 1.155 245 L HN 0.460 nan 8.230 nan 0.000 0.473 246 G N 0.885 109.684 108.800 -0.002 0.000 2.305 246 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.287 246 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.287 246 G C -0.182 174.723 174.900 0.009 0.000 1.036 246 G CA 0.361 45.463 45.100 0.003 0.000 0.887 246 G HN 0.608 nan 8.290 nan 0.000 0.505 247 Q N -1.247 118.560 119.800 0.011 0.000 2.372 247 Q HA 0.635 4.974 4.340 -0.001 0.000 0.273 247 Q C 0.501 176.510 176.000 0.014 0.000 1.078 247 Q CA -1.157 54.653 55.803 0.012 0.000 0.806 247 Q CB 0.929 29.674 28.738 0.013 0.000 1.332 247 Q HN 0.076 nan 8.270 nan 0.000 0.435 248 L N 2.861 124.090 121.223 0.011 0.000 2.766 248 L HA 0.199 4.539 4.340 -0.001 0.000 0.242 248 L C 0.130 176.996 176.870 -0.008 0.000 1.136 248 L CA 0.445 55.293 54.840 0.012 0.000 0.933 248 L CB 0.784 42.855 42.059 0.020 0.000 1.241 248 L HN 0.486 nan 8.230 nan 0.000 0.522 249 V N -1.530 118.375 119.914 -0.015 0.000 2.383 249 V HA 0.413 4.532 4.120 -0.001 0.000 0.275 249 V C 0.342 176.414 176.094 -0.036 0.000 1.036 249 V CA -1.070 61.208 62.300 -0.038 0.000 0.889 249 V CB 1.132 32.936 31.823 -0.032 0.000 0.985 249 V HN 0.126 nan 8.190 nan 0.000 0.459 250 E N 3.603 123.762 120.200 -0.068 0.000 2.442 250 E HA 0.102 4.451 4.350 -0.001 0.000 0.262 250 E C 1.111 177.695 176.600 -0.025 0.000 1.004 250 E CA -0.047 56.319 56.400 -0.056 0.000 0.928 250 E CB 0.738 30.368 29.700 -0.116 0.000 0.937 250 E HN 0.672 nan 8.360 nan 0.000 0.446 251 I N 1.842 122.428 120.570 0.028 0.000 2.493 251 I HA -0.107 4.062 4.170 -0.001 0.000 0.254 251 I C 0.622 176.769 176.117 0.050 0.000 1.160 251 I CA 1.370 62.717 61.300 0.078 0.000 1.445 251 I CB -0.791 37.339 38.000 0.216 0.000 1.086 251 I HN 0.617 nan 8.210 nan 0.000 0.433 252 E N 0.800 120.983 120.200 -0.027 0.000 2.782 252 E HA 0.151 4.500 4.350 -0.001 0.000 0.372 252 E C -0.909 175.588 176.600 -0.171 0.000 0.944 252 E CA -0.279 56.064 56.400 -0.094 0.000 0.749 252 E CB 0.798 30.447 29.700 -0.085 0.000 1.453 252 E HN -0.134 nan 8.360 nan 0.000 0.402 253 M N 3.172 122.681 119.600 -0.152 0.000 2.185 253 M HA 0.404 4.883 4.480 -0.001 0.000 0.357 253 M C 0.294 176.506 176.300 -0.146 0.000 1.260 253 M CA 0.191 55.392 55.300 -0.165 0.000 1.124 253 M CB 0.576 33.062 32.600 -0.190 0.000 1.600 253 M HN 0.454 nan 8.290 nan 0.000 0.467 254 R N 0.520 120.936 120.500 -0.141 0.000 2.782 254 R HA 0.276 4.616 4.340 -0.001 0.000 0.258 254 R C -0.373 175.877 176.300 -0.084 0.000 1.055 254 R CA -1.000 55.029 56.100 -0.118 0.000 1.065 254 R CB 0.912 31.129 30.300 -0.138 0.000 1.172 254 R HN 0.546 nan 8.270 nan 0.000 0.510 255 D N 1.827 122.185 120.400 -0.069 0.000 2.581 255 D HA -0.044 4.596 4.640 -0.001 0.000 0.238 255 D C -1.616 174.654 176.300 -0.050 0.000 1.145 255 D CA -1.006 52.962 54.000 -0.054 0.000 0.866 255 D CB 1.047 41.819 40.800 -0.046 0.000 1.151 255 D HN 0.151 nan 8.370 nan 0.000 0.500 256 P HA -0.125 nan 4.420 nan 0.000 0.218 256 P C 1.204 178.461 177.300 -0.071 0.000 1.148 256 P CA 1.475 64.553 63.100 -0.037 0.000 0.822 256 P CB 0.008 31.697 31.700 -0.019 0.000 0.784 257 T N -3.580 110.930 114.554 -0.072 0.000 3.051 257 T HA -0.099 4.250 4.350 -0.001 0.000 0.269 257 T C 1.670 176.336 174.700 -0.055 0.000 1.127 257 T CA 0.765 62.816 62.100 -0.082 0.000 1.107 257 T CB -0.731 68.097 68.868 -0.066 0.000 0.898 257 T HN 0.186 nan 8.240 nan 0.000 0.517 258 E N 0.223 120.395 120.200 -0.046 0.000 2.204 258 E HA -0.051 4.299 4.350 -0.001 0.000 0.194 258 E C 1.792 178.369 176.600 -0.038 0.000 0.989 258 E CA 0.771 57.152 56.400 -0.031 0.000 0.824 258 E CB 0.085 29.757 29.700 -0.047 0.000 0.756 258 E HN 0.470 nan 8.360 nan 0.000 0.477 259 V N 0.573 120.451 119.914 -0.059 0.000 2.521 259 V HA 0.025 4.145 4.120 -0.001 0.000 0.239 259 V C 0.848 176.905 176.094 -0.062 0.000 1.053 259 V CA 0.578 62.840 62.300 -0.065 0.000 1.073 259 V CB 0.452 32.242 31.823 -0.054 0.000 0.746 259 V HN 0.134 nan 8.190 nan 0.000 0.476 260 I N 1.363 121.852 120.570 -0.134 0.000 2.410 260 I HA 0.428 4.597 4.170 -0.001 0.000 0.286 260 I C -2.741 173.259 176.117 -0.196 0.000 1.009 260 I CA -2.627 58.536 61.300 -0.228 0.000 1.111 260 I CB 1.245 38.894 38.000 -0.586 0.000 1.262 260 I HN 0.077 nan 8.210 nan 0.000 0.443 261 P HA -0.015 nan 4.420 nan 0.000 0.267 261 P C 0.991 178.216 177.300 -0.126 0.000 1.201 261 P CA 0.236 63.286 63.100 -0.083 0.000 0.775 261 P CB 1.111 32.789 31.700 -0.036 0.000 0.854 262 E N 2.065 122.213 120.200 -0.087 0.000 2.058 262 E HA -0.275 4.074 4.350 -0.001 0.000 0.194 262 E C 1.285 177.837 176.600 -0.081 0.000 0.997 262 E CA 1.639 57.986 56.400 -0.087 0.000 0.801 262 E CB -0.214 29.454 29.700 -0.054 0.000 0.746 262 E HN 0.542 nan 8.360 nan 0.000 0.450 263 D N 0.176 120.544 120.400 -0.053 0.000 2.182 263 D HA -0.243 4.397 4.640 -0.001 0.000 0.201 263 D C 1.767 178.045 176.300 -0.036 0.000 0.986 263 D CA 1.147 55.127 54.000 -0.033 0.000 0.847 263 D CB -0.415 40.376 40.800 -0.015 0.000 0.942 263 D HN 0.354 nan 8.370 nan 0.000 0.467 264 E N -0.429 119.730 120.200 -0.068 0.000 2.086 264 E HA -0.071 4.279 4.350 -0.001 0.000 0.190 264 E C 2.203 178.663 176.600 -0.233 0.000 0.975 264 E CA -0.072 56.286 56.400 -0.069 0.000 0.813 264 E CB 0.029 29.697 29.700 -0.054 0.000 0.768 264 E HN 0.098 nan 8.360 nan 0.000 0.457 265 L N 1.771 122.762 121.223 -0.386 0.000 2.083 265 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 265 L C 1.972 178.709 176.870 -0.223 0.000 1.083 265 L CA 1.629 56.138 54.840 -0.552 0.000 0.752 265 L CB -0.302 41.498 42.059 -0.431 0.000 0.899 265 L HN -0.042 nan 8.230 nan 0.000 0.433 266 K N -0.887 119.452 120.400 -0.102 0.000 2.127 266 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 266 K C 1.960 178.591 176.600 0.051 0.000 1.047 266 K CA 1.919 58.197 56.287 -0.016 0.000 0.927 266 K CB -0.980 31.516 32.500 -0.008 0.000 0.716 266 K HN 0.424 nan 8.250 nan 0.000 0.450 267 T N 0.446 115.057 114.554 0.096 0.000 2.643 267 T HA -0.146 4.204 4.350 -0.001 0.000 0.264 267 T C 0.373 175.250 174.700 0.295 0.000 1.045 267 T CA 0.665 62.882 62.100 0.195 0.000 1.155 267 T CB -0.301 68.724 68.868 0.262 0.000 0.863 267 T HN 0.192 nan 8.240 nan 0.000 0.420 268 W N 3.426 124.729 121.300 0.005 0.000 2.579 268 W HA 0.106 4.765 4.660 -0.001 0.000 0.335 268 W C -2.002 174.517 176.519 0.001 0.000 1.143 268 W CA -2.223 55.123 57.345 0.002 0.000 1.323 268 W CB -0.958 28.504 29.460 0.002 0.000 1.161 268 W HN 0.175 nan 8.180 nan 0.000 0.567 269 P HA -0.053 nan 4.420 nan 0.000 0.268 269 P C 0.813 178.175 177.300 0.105 0.000 1.204 269 P CA 0.103 63.257 63.100 0.091 0.000 0.768 269 P CB 0.706 32.419 31.700 0.022 0.000 0.842 270 K N 3.194 123.639 120.400 0.076 0.000 2.173 270 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 270 K C 0.753 177.389 176.600 0.061 0.000 1.046 270 K CA 1.810 58.137 56.287 0.067 0.000 0.929 270 K CB -0.756 31.772 32.500 0.047 0.000 0.720 270 K HN 0.417 nan 8.250 nan 0.000 0.453 271 N N 1.426 120.152 118.700 0.045 0.000 2.375 271 N HA 0.062 4.802 4.740 -0.001 0.000 0.220 271 N C -0.306 175.220 175.510 0.026 0.000 1.170 271 N CA 0.063 53.131 53.050 0.029 0.000 0.833 271 N CB -0.146 38.347 38.487 0.010 0.000 1.069 271 N HN 0.302 nan 8.380 nan 0.000 0.479 272 I N 0.466 121.075 120.570 0.065 0.000 2.410 272 I HA 0.225 4.394 4.170 -0.001 0.000 0.286 272 I C -0.321 175.861 176.117 0.107 0.000 1.009 272 I CA -0.596 60.753 61.300 0.081 0.000 1.111 272 I CB 1.614 39.713 38.000 0.165 0.000 1.262 272 I HN -0.076 nan 8.210 nan 0.000 0.443 273 E N 5.235 125.458 120.200 0.038 0.000 2.204 273 E HA 0.492 4.841 4.350 -0.001 0.000 0.276 273 E C -1.108 175.523 176.600 0.051 0.000 0.974 273 E CA -0.784 55.663 56.400 0.077 0.000 0.815 273 E CB 3.122 32.893 29.700 0.118 0.000 1.119 273 E HN 0.225 nan 8.360 nan 0.000 0.393 274 V N 3.461 123.468 119.914 0.156 0.000 2.334 274 V HA 0.200 4.319 4.120 -0.001 0.000 0.281 274 V C -0.932 175.366 176.094 0.339 0.000 1.016 274 V CA -0.779 61.609 62.300 0.147 0.000 0.832 274 V CB 0.322 32.169 31.823 0.041 0.000 0.999 274 V HN 0.570 nan 8.190 nan 0.000 0.439 275 W N 3.438 124.736 121.300 -0.004 0.000 2.390 275 W HA 0.482 5.141 4.660 -0.001 0.000 0.312 275 W C 0.419 176.916 176.519 -0.037 0.000 1.123 275 W CA -1.260 56.073 57.345 -0.020 0.000 1.202 275 W CB 0.811 30.265 29.460 -0.010 0.000 1.251 275 W HN 0.556 nan 8.180 nan 0.000 0.511 276 N N 4.623 123.395 118.700 0.120 0.000 2.791 276 N HA 0.250 4.989 4.740 -0.001 0.000 0.265 276 N C -2.807 172.672 175.510 -0.051 0.000 1.580 276 N CA -1.902 51.159 53.050 0.019 0.000 0.809 276 N CB 0.958 39.432 38.487 -0.022 0.000 1.178 276 N HN -0.038 nan 8.380 nan 0.000 0.499 277 P HA 0.104 nan 4.420 nan 0.000 0.271 277 P C 0.351 177.548 177.300 -0.172 0.000 1.216 277 P CA -0.071 62.973 63.100 -0.094 0.000 0.771 277 P CB 1.600 33.288 31.700 -0.020 0.000 0.864 278 A N 3.798 126.407 122.820 -0.353 0.000 1.872 278 A HA 0.068 4.387 4.320 -0.001 0.000 0.214 278 A C 0.603 177.830 177.584 -0.596 0.000 1.187 278 A CA 1.253 52.896 52.037 -0.657 0.000 0.614 278 A CB -0.623 17.658 19.000 -1.198 0.000 0.826 278 A HN 0.533 nan 8.150 nan 0.000 0.442 279 F N -0.931 119.021 119.950 0.005 0.000 2.654 279 F HA 0.580 5.106 4.527 -0.001 0.000 0.334 279 F C -0.514 175.297 175.800 0.018 0.000 1.078 279 F CA -1.761 56.248 58.000 0.014 0.000 0.986 279 F CB 1.023 40.027 39.000 0.007 0.000 1.362 279 F HN 0.218 nan 8.300 nan 0.000 0.498 280 D N -1.259 119.291 120.400 0.251 0.000 2.559 280 D HA 0.593 5.233 4.640 -0.001 0.000 0.250 280 D C -1.594 174.767 176.300 0.102 0.000 1.135 280 D CA -0.669 53.415 54.000 0.139 0.000 0.955 280 D CB 1.596 42.458 40.800 0.103 0.000 1.442 280 D HN 0.259 nan 8.370 nan 0.000 0.471 281 V N 0.255 120.205 119.914 0.060 0.000 2.398 281 V HA 0.513 4.632 4.120 -0.001 0.000 0.286 281 V C 0.037 176.135 176.094 0.006 0.000 1.026 281 V CA -0.537 61.774 62.300 0.017 0.000 0.868 281 V CB 1.441 33.267 31.823 0.005 0.000 0.982 281 V HN 0.670 nan 8.190 nan 0.000 0.443 282 T N 7.670 122.213 114.554 -0.017 0.000 2.749 282 T HA 0.387 4.736 4.350 -0.001 0.000 0.287 282 T C -2.564 172.088 174.700 -0.081 0.000 0.970 282 T CA -1.144 60.952 62.100 -0.007 0.000 0.980 282 T CB 1.503 70.377 68.868 0.011 0.000 0.924 282 T HN 0.428 nan 8.240 nan 0.000 0.456 283 P HA 0.110 nan 4.420 nan 0.000 0.268 283 P C -1.640 175.525 177.300 -0.224 0.000 1.205 283 P CA -1.415 61.520 63.100 -0.275 0.000 0.771 283 P CB 0.277 31.637 31.700 -0.567 0.000 0.858 284 P HA -0.214 nan 4.420 nan 0.000 0.218 284 P C 0.859 178.115 177.300 -0.073 0.000 1.148 284 P CA 1.690 64.737 63.100 -0.089 0.000 0.822 284 P CB -0.108 31.574 31.700 -0.030 0.000 0.784 285 E N -1.157 118.959 120.200 -0.140 0.000 2.331 285 E HA -0.189 4.160 4.350 -0.001 0.000 0.199 285 E C 0.883 177.538 176.600 0.091 0.000 1.008 285 E CA 0.993 57.345 56.400 -0.079 0.000 0.843 285 E CB -0.795 28.799 29.700 -0.176 0.000 0.761 285 E HN 0.364 nan 8.360 nan 0.000 0.507 286 Y N 0.373 120.647 120.300 -0.044 0.000 2.524 286 Y HA 0.303 4.852 4.550 -0.001 0.000 0.266 286 Y C 0.053 175.894 175.900 -0.099 0.000 1.180 286 Y CA -0.943 57.122 58.100 -0.058 0.000 1.244 286 Y CB 0.475 38.907 38.460 -0.046 0.000 1.125 286 Y HN -0.182 nan 8.280 nan 0.000 0.524 287 V N 0.681 120.602 119.914 0.011 0.000 2.531 287 V HA 0.229 4.348 4.120 -0.001 0.000 0.301 287 V C 0.359 176.335 176.094 -0.198 0.000 1.034 287 V CA -0.927 61.306 62.300 -0.111 0.000 0.865 287 V CB 2.235 33.990 31.823 -0.113 0.000 0.995 287 V HN 0.104 nan 8.190 nan 0.000 0.424 288 D N 2.287 122.446 120.400 -0.401 0.000 2.110 288 D HA 0.013 4.653 4.640 -0.001 0.000 0.202 288 D C 0.576 176.607 176.300 -0.449 0.000 0.975 288 D CA 1.697 55.337 54.000 -0.599 0.000 0.839 288 D CB 0.816 40.721 40.800 -1.491 0.000 0.996 288 D HN 0.527 nan 8.370 nan 0.000 0.464 289 V N -1.988 117.672 119.914 -0.424 0.000 3.147 289 V HA 0.519 4.638 4.120 -0.001 0.000 0.306 289 V C -1.155 174.847 176.094 -0.153 0.000 1.209 289 V CA -1.083 61.091 62.300 -0.209 0.000 1.023 289 V CB 2.690 34.479 31.823 -0.057 0.000 1.059 289 V HN -0.108 nan 8.190 nan 0.000 0.435 290 I N 2.935 123.448 120.570 -0.095 0.000 2.362 290 I HA 0.480 4.649 4.170 -0.001 0.000 0.289 290 I C -0.576 175.521 176.117 -0.034 0.000 0.994 290 I CA -0.579 60.689 61.300 -0.053 0.000 1.158 290 I CB 1.851 39.859 38.000 0.013 0.000 1.315 290 I HN 0.550 nan 8.210 nan 0.000 0.451 291 I N 6.368 126.924 120.570 -0.023 0.000 2.291 291 I HA 0.146 4.315 4.170 -0.001 0.000 0.292 291 I C 0.806 176.899 176.117 -0.040 0.000 1.064 291 I CA -0.094 61.191 61.300 -0.024 0.000 1.269 291 I CB 0.504 38.527 38.000 0.039 0.000 1.418 291 I HN 0.598 nan 8.210 nan 0.000 0.485 292 T N 1.195 115.677 114.554 -0.120 0.000 2.923 292 T HA 0.238 4.587 4.350 -0.001 0.000 0.281 292 T C 0.966 175.574 174.700 -0.153 0.000 0.995 292 T CA -0.748 61.283 62.100 -0.116 0.000 0.985 292 T CB 1.545 70.315 68.868 -0.164 0.000 1.114 292 T HN 0.603 nan 8.240 nan 0.000 0.548 293 E N 0.067 120.216 120.200 -0.084 0.000 2.512 293 E HA -0.019 4.330 4.350 -0.001 0.000 0.195 293 E C 0.999 177.619 176.600 0.033 0.000 1.083 293 E CA 0.177 56.605 56.400 0.047 0.000 0.873 293 E CB -0.062 29.653 29.700 0.025 0.000 0.897 293 E HN 0.503 nan 8.360 nan 0.000 0.514 294 R N 0.193 120.557 120.500 -0.227 0.000 2.373 294 R HA 0.345 4.684 4.340 -0.001 0.000 0.221 294 R C 0.812 176.738 176.300 -0.623 0.000 0.893 294 R CA 0.716 56.669 56.100 -0.247 0.000 1.049 294 R CB 1.210 31.391 30.300 -0.198 0.000 1.119 294 R HN 0.299 nan 8.270 nan 0.000 0.535 295 G N 0.539 108.634 108.800 -1.177 0.000 2.357 295 G HA2 0.022 3.981 3.960 -0.001 0.000 0.289 295 G HA3 0.022 3.981 3.960 -0.001 0.000 0.289 295 G C -1.400 173.095 174.900 -0.676 0.000 1.302 295 G CA -0.998 43.276 45.100 -1.377 0.000 0.936 295 G HN -0.012 nan 8.290 nan 0.000 0.513 296 I N 1.559 121.902 120.570 -0.379 0.000 2.312 296 I HA 0.524 4.694 4.170 -0.001 0.000 0.290 296 I C 0.514 176.559 176.117 -0.120 0.000 1.008 296 I CA -0.644 60.560 61.300 -0.159 0.000 1.226 296 I CB 0.934 38.926 38.000 -0.014 0.000 1.371 296 I HN 0.615 nan 8.210 nan 0.000 0.468 297 I N 4.964 125.460 120.570 -0.122 0.000 2.892 297 I HA 0.712 4.881 4.170 -0.001 0.000 0.306 297 I C -2.850 173.162 176.117 -0.174 0.000 1.078 297 I CA -2.829 58.386 61.300 -0.141 0.000 1.032 297 I CB 1.975 39.877 38.000 -0.164 0.000 1.229 297 I HN 0.169 nan 8.210 nan 0.000 0.435 298 P HA 0.303 nan 4.420 nan 0.000 0.274 298 P C -2.261 174.755 177.300 -0.473 0.000 1.231 298 P CA -1.272 61.534 63.100 -0.490 0.000 0.790 298 P CB 0.266 31.374 31.700 -0.987 0.000 0.951 299 P HA -0.213 nan 4.420 nan 0.000 0.216 299 P C 1.048 178.284 177.300 -0.106 0.000 1.157 299 P CA 1.665 64.669 63.100 -0.159 0.000 0.880 299 P CB -0.660 30.988 31.700 -0.086 0.000 0.791 300 Y N -2.174 118.117 120.300 -0.015 0.000 2.680 300 Y HA 0.301 4.850 4.550 -0.001 0.000 0.303 300 Y C 1.817 177.721 175.900 0.007 0.000 1.166 300 Y CA 0.259 58.353 58.100 -0.010 0.000 1.344 300 Y CB -1.516 36.935 38.460 -0.015 0.000 1.002 300 Y HN -0.145 nan 8.280 nan 0.000 0.537 301 A N 0.630 123.356 122.820 -0.157 0.000 2.275 301 A HA 0.420 4.739 4.320 -0.001 0.000 0.212 301 A C 2.280 179.848 177.584 -0.026 0.000 1.201 301 A CA 0.540 52.527 52.037 -0.084 0.000 0.843 301 A CB -0.763 18.122 19.000 -0.191 0.000 0.873 301 A HN 0.563 nan 8.150 nan 0.000 0.492 302 A N 0.585 123.446 122.820 0.067 0.000 1.927 302 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 302 A C 2.025 179.633 177.584 0.040 0.000 1.185 302 A CA 1.726 53.885 52.037 0.203 0.000 0.639 302 A CB -0.599 18.579 19.000 0.296 0.000 0.820 302 A HN 0.649 nan 8.150 nan 0.000 0.451 303 I N -0.782 119.796 120.570 0.012 0.000 2.567 303 I HA -0.213 3.956 4.170 -0.001 0.000 0.257 303 I C 1.382 177.523 176.117 0.041 0.000 1.184 303 I CA 1.643 62.934 61.300 -0.016 0.000 1.451 303 I CB -0.177 37.853 38.000 0.050 0.000 1.089 303 I HN 0.293 nan 8.210 nan 0.000 0.441 304 D N 0.702 121.106 120.400 0.007 0.000 2.137 304 D HA -0.090 4.549 4.640 -0.001 0.000 0.202 304 D C 2.263 178.517 176.300 -0.077 0.000 0.970 304 D CA 1.234 55.229 54.000 -0.008 0.000 0.837 304 D CB -0.013 40.772 40.800 -0.026 0.000 0.981 304 D HN 0.397 nan 8.370 nan 0.000 0.475 305 I N 0.970 121.432 120.570 -0.180 0.000 2.226 305 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 305 I C 2.468 178.466 176.117 -0.197 0.000 1.100 305 I CA 0.678 61.795 61.300 -0.303 0.000 1.374 305 I CB -0.191 37.425 38.000 -0.640 0.000 1.057 305 I HN -0.020 nan 8.210 nan 0.000 0.413 306 L N 0.209 121.402 121.223 -0.050 0.000 2.017 306 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 306 L C 2.837 179.796 176.870 0.149 0.000 1.073 306 L CA 1.563 56.484 54.840 0.136 0.000 0.745 306 L CB -0.590 41.428 42.059 -0.068 0.000 0.894 306 L HN 0.178 nan 8.230 nan 0.000 0.432 307 R N -0.174 120.414 120.500 0.146 0.000 2.070 307 R HA -0.165 4.174 4.340 -0.001 0.000 0.233 307 R C 2.250 178.531 176.300 -0.032 0.000 1.137 307 R CA 1.610 57.777 56.100 0.110 0.000 0.945 307 R CB -0.250 30.128 30.300 0.131 0.000 0.845 307 R HN 0.431 nan 8.270 nan 0.000 0.430 308 E N 0.122 120.283 120.200 -0.065 0.000 2.007 308 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 308 E C 2.003 178.502 176.600 -0.169 0.000 0.999 308 E CA 1.254 57.596 56.400 -0.098 0.000 0.811 308 E CB -0.003 29.638 29.700 -0.097 0.000 0.762 308 E HN 0.189 nan 8.360 nan 0.000 0.450 309 E N -0.301 119.702 120.200 -0.329 0.000 2.106 309 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 309 E C 0.820 177.064 176.600 -0.594 0.000 0.984 309 E CA 1.056 57.128 56.400 -0.547 0.000 0.806 309 E CB 0.129 29.182 29.700 -1.078 0.000 0.750 309 E HN 0.165 nan 8.360 nan 0.000 0.458 310 F N -1.358 118.642 119.950 0.083 0.000 2.683 310 F HA 0.407 4.933 4.527 -0.001 0.000 0.306 310 F C 1.098 176.774 175.800 -0.208 0.000 1.102 310 F CA 0.019 58.053 58.000 0.057 0.000 1.244 310 F CB 0.704 39.796 39.000 0.153 0.000 1.029 310 F HN 0.033 nan 8.300 nan 0.000 0.545 311 G N 0.876 109.455 108.800 -0.369 0.000 2.366 311 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.299 311 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.299 311 G C -0.103 174.657 174.900 -0.234 0.000 1.020 311 G CA -0.064 44.611 45.100 -0.709 0.000 1.026 311 G HN 0.489 nan 8.290 nan 0.000 0.512 312 W N 0.849 121.953 121.300 -0.326 0.000 2.311 312 W HA 0.654 5.314 4.660 -0.001 0.000 0.310 312 W C 0.192 176.544 176.519 -0.277 0.000 1.274 312 W CA -0.024 56.999 57.345 -0.537 0.000 1.215 312 W CB 0.635 29.856 29.460 -0.398 0.000 1.227 312 W HN 0.677 nan 8.180 nan 0.000 0.523 313 A N 6.189 128.407 122.820 -1.003 0.000 2.386 313 A HA 0.446 4.765 4.320 -0.001 0.000 0.308 313 A C 0.265 177.098 177.584 -1.252 0.000 1.128 313 A CA -0.727 50.837 52.037 -0.789 0.000 0.789 313 A CB 1.451 20.298 19.000 -0.255 0.000 1.325 313 A HN 0.902 nan 8.150 nan 0.000 0.437 314 L N -0.259 120.466 121.223 -0.830 0.000 1.961 314 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 314 L C 0.799 177.496 176.870 -0.289 0.000 1.072 314 L CA 1.466 55.952 54.840 -0.591 0.000 0.749 314 L CB -0.204 41.697 42.059 -0.264 0.000 0.889 314 L HN 0.806 nan 8.230 nan 0.000 0.432 315 K N 0.230 120.527 120.400 -0.172 0.000 2.199 315 K HA 0.015 4.334 4.320 -0.001 0.000 0.226 315 K C -0.796 175.776 176.600 -0.048 0.000 1.237 315 K CA 0.070 56.311 56.287 -0.076 0.000 1.170 315 K CB -0.771 31.691 32.500 -0.064 0.000 1.418 315 K HN 0.049 nan 8.250 nan 0.000 0.255 316 Y N 1.573 121.748 120.300 -0.207 0.000 2.307 316 Y HA 0.314 4.864 4.550 -0.001 0.000 0.324 316 Y C 0.105 175.939 175.900 -0.110 0.000 1.238 316 Y CA -0.463 57.522 58.100 -0.190 0.000 1.280 316 Y CB 1.163 39.496 38.460 -0.212 0.000 1.248 316 Y HN 0.494 nan 8.280 nan 0.000 0.508 317 T N 3.031 117.059 114.554 -0.877 0.000 3.172 317 T HA 0.253 4.602 4.350 -0.001 0.000 0.320 317 T C -1.275 172.706 174.700 -1.199 0.000 1.085 317 T CA -1.242 60.419 62.100 -0.732 0.000 1.052 317 T CB 1.273 69.902 68.868 -0.398 0.000 1.107 317 T HN 0.471 nan 8.240 nan 0.000 0.458 318 E N 3.925 123.461 120.200 -1.107 0.000 2.568 318 E HA 0.031 4.380 4.350 -0.001 0.000 0.262 318 E C -1.339 174.671 176.600 -0.983 0.000 0.961 318 E CA -1.516 54.069 56.400 -1.358 0.000 0.945 318 E CB 0.649 29.080 29.700 -2.115 0.000 0.924 318 E HN 0.455 nan 8.360 nan 0.000 0.467 319 P HA -0.146 nan 4.420 nan 0.000 0.223 319 P C 0.795 178.129 177.300 0.056 0.000 1.144 319 P CA 1.243 64.282 63.100 -0.101 0.000 0.783 319 P CB -0.100 31.710 31.700 0.185 0.000 0.771 320 W N -0.115 121.146 121.300 -0.065 0.000 3.278 320 W HA 0.519 5.179 4.660 -0.000 0.000 0.308 320 W C -0.108 176.339 176.519 -0.120 0.000 1.253 320 W CA -0.546 56.710 57.345 -0.148 0.000 1.759 320 W CB -0.595 28.721 29.460 -0.241 0.000 1.093 320 W HN -0.159 nan 8.180 nan 0.000 0.648 321 E N 2.100 122.163 120.200 -0.229 0.000 2.185 321 E HA 0.184 4.533 4.350 -0.001 0.000 0.261 321 E C 0.116 176.660 176.600 -0.092 0.000 0.879 321 E CA -0.354 55.968 56.400 -0.131 0.000 0.756 321 E CB 0.480 30.033 29.700 -0.245 0.000 1.152 321 E HN 0.074 nan 8.360 nan 0.000 0.416 322 D N 0.000 120.397 120.400 -0.005 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 322 D CA 0.000 54.007 54.000 0.012 0.000 0.868 322 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683