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 2gug_1_C DATA FIRST_RESID 1 DATA SEQUENCE AKVLCVLYDD PVDGYPKTYA RDDLPKIDHY PGGQTLPTPK AIDFTPGQLL DATA SEQUENCE GSVSGELGLR KYLESNGHTL VVTSDKDGPD SVFERELVDA DVVISQPFWP DATA SEQUENCE AYLTPERIAK AKNLKLALTA GIGSDHVDLQ SAIDRNVTVA EVTYCNSISV DATA SEQUENCE AEHVVMMILS LVRNYLPSHE WARKGGWNIA DCVSHAYDLE AMHVGTVAAG DATA SEQUENCE RIGLAVLRRL APFDVHLHYT DRHRLPESVE KELNLTWHAT REDMYPVCDV DATA SEQUENCE VTLNCPLHPE TEHMINDETL KLFKRGAYIV NTARGKLCDR DAVARALESG DATA SEQUENCE RLAGYAGDVW FPQPAPKDHP WRTMPYNGMT PHISGTTLTA QARYAAGTRE DATA SEQUENCE ILEXFFEGRP IRDEYLIVQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.699 177.584 0.192 0.000 1.274 1 A CA 0.000 52.186 52.037 0.249 0.000 0.836 1 A CB 0.000 19.212 19.000 0.353 0.000 0.831 2 K N 0.877 121.373 120.400 0.159 0.000 2.183 2 K HA 0.658 4.978 4.320 -0.000 0.000 0.274 2 K C -1.321 175.364 176.600 0.142 0.000 1.009 2 K CA -0.372 55.989 56.287 0.123 0.000 0.888 2 K CB 1.223 33.774 32.500 0.085 0.000 1.078 2 K HN 0.547 nan 8.250 nan 0.000 0.459 3 V N 5.645 125.637 119.914 0.130 0.000 2.409 3 V HA 0.314 4.434 4.120 -0.000 0.000 0.291 3 V C -0.780 175.378 176.094 0.106 0.000 1.020 3 V CA -1.061 61.315 62.300 0.126 0.000 0.848 3 V CB 1.178 33.090 31.823 0.149 0.000 0.990 3 V HN 0.640 nan 8.190 nan 0.000 0.430 4 L N 5.421 126.711 121.223 0.111 0.000 2.307 4 L HA 0.757 5.097 4.340 -0.000 0.000 0.284 4 L C -0.539 176.414 176.870 0.138 0.000 1.023 4 L CA -0.024 54.900 54.840 0.139 0.000 0.810 4 L CB 1.299 43.466 42.059 0.180 0.000 1.231 4 L HN 0.852 nan 8.230 nan 0.000 0.423 5 C N 5.874 125.243 119.300 0.115 0.000 2.442 5 C HA 0.665 5.125 4.460 -0.000 0.000 0.335 5 C C -0.690 174.330 174.990 0.051 0.000 1.134 5 C CA -0.608 58.450 59.018 0.067 0.000 1.344 5 C CB 0.458 28.226 27.740 0.047 0.000 1.956 5 C HN 0.625 nan 8.230 nan 0.000 0.438 6 V N 7.865 127.788 119.914 0.017 0.000 2.406 6 V HA 0.461 4.581 4.120 -0.000 0.000 0.272 6 V C 0.141 176.237 176.094 0.003 0.000 1.043 6 V CA 0.058 62.364 62.300 0.010 0.000 0.915 6 V CB 1.124 32.880 31.823 -0.112 0.000 0.988 6 V HN 0.767 nan 8.190 nan 0.000 0.466 7 L N 4.685 125.893 121.223 -0.025 0.000 2.333 7 L HA 0.618 4.958 4.340 -0.000 0.000 0.263 7 L C -0.496 176.185 176.870 -0.315 0.000 1.014 7 L CA -1.080 53.646 54.840 -0.189 0.000 0.820 7 L CB 2.072 43.981 42.059 -0.250 0.000 1.352 7 L HN 0.688 nan 8.230 nan 0.000 0.421 8 Y N -1.620 118.498 120.300 -0.303 0.000 2.281 8 Y HA 0.322 4.872 4.550 -0.000 0.000 0.337 8 Y C 0.141 175.711 175.900 -0.550 0.000 1.304 8 Y CA -1.323 56.291 58.100 -0.810 0.000 1.465 8 Y CB -0.196 37.931 38.460 -0.556 0.000 1.350 8 Y HN 0.372 nan 8.280 nan 0.000 0.575 9 D N 1.017 121.188 120.400 -0.382 0.000 2.400 9 D HA 0.009 4.649 4.640 -0.000 0.000 0.238 9 D C -0.436 175.871 176.300 0.012 0.000 1.157 9 D CA 0.094 53.986 54.000 -0.179 0.000 0.889 9 D CB 0.400 41.075 40.800 -0.208 0.000 1.199 9 D HN 0.528 nan 8.370 nan 0.000 0.436 10 D N 1.064 121.478 120.400 0.024 0.000 2.390 10 D HA 0.083 4.723 4.640 -0.000 0.000 0.236 10 D C -1.996 174.333 176.300 0.048 0.000 1.189 10 D CA -0.580 53.481 54.000 0.102 0.000 0.887 10 D CB -0.276 40.596 40.800 0.120 0.000 1.198 10 D HN 0.075 nan 8.370 nan 0.000 0.444 11 P HA -0.077 nan 4.420 nan 0.000 0.267 11 P C 1.206 178.500 177.300 -0.010 0.000 1.201 11 P CA -0.232 62.864 63.100 -0.006 0.000 0.775 11 P CB 0.463 32.148 31.700 -0.026 0.000 0.854 12 V N 0.020 119.919 119.914 -0.024 0.000 2.343 12 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 12 V C 1.463 177.548 176.094 -0.014 0.000 1.051 12 V CA 2.202 64.490 62.300 -0.020 0.000 1.036 12 V CB -1.532 30.277 31.823 -0.024 0.000 0.654 12 V HN 0.586 nan 8.190 nan 0.000 0.451 13 D N 0.867 121.254 120.400 -0.021 0.000 2.403 13 D HA 0.225 4.865 4.640 -0.000 0.000 0.227 13 D C 1.097 177.388 176.300 -0.015 0.000 0.995 13 D CA 1.082 55.069 54.000 -0.022 0.000 0.928 13 D CB -0.188 40.592 40.800 -0.035 0.000 0.887 13 D HN 1.129 nan 8.370 nan 0.000 0.529 14 G N 0.255 109.055 108.800 0.000 0.000 2.541 14 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 14 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 14 G C -1.407 173.524 174.900 0.052 0.000 1.286 14 G CA -0.642 44.477 45.100 0.030 0.000 0.894 14 G HN 0.224 nan 8.290 nan 0.000 0.575 15 Y N 2.236 122.519 120.300 -0.029 0.000 2.496 15 Y HA 0.497 5.047 4.550 -0.000 0.000 0.334 15 Y C -1.316 174.546 175.900 -0.063 0.000 1.080 15 Y CA -1.255 56.830 58.100 -0.025 0.000 1.355 15 Y CB 0.558 39.017 38.460 -0.003 0.000 1.193 15 Y HN 0.490 nan 8.280 nan 0.000 0.523 16 P HA -0.070 nan 4.420 nan 0.000 0.259 16 P C -0.062 176.895 177.300 -0.572 0.000 1.163 16 P CA 0.374 63.073 63.100 -0.669 0.000 0.760 16 P CB 0.702 31.787 31.700 -1.025 0.000 0.762 17 K N 0.630 120.819 120.400 -0.351 0.000 2.211 17 K HA 0.051 4.371 4.320 -0.000 0.000 0.201 17 K C 0.961 177.429 176.600 -0.221 0.000 1.052 17 K CA 1.084 57.261 56.287 -0.183 0.000 0.973 17 K CB 0.055 32.494 32.500 -0.102 0.000 0.766 17 K HN 0.641 nan 8.250 nan 0.000 0.466 18 T N -2.104 112.217 114.554 -0.389 0.000 2.896 18 T HA 0.571 4.921 4.350 -0.000 0.000 0.297 18 T C -0.857 173.497 174.700 -0.575 0.000 1.108 18 T CA -0.859 61.065 62.100 -0.292 0.000 1.004 18 T CB 1.368 70.154 68.868 -0.137 0.000 1.159 18 T HN -0.072 nan 8.240 nan 0.000 0.499 19 Y N -0.568 119.702 120.300 -0.050 0.000 2.630 19 Y HA 0.686 5.236 4.550 -0.000 0.000 0.337 19 Y C 1.562 177.442 175.900 -0.033 0.000 1.051 19 Y CA -1.060 57.009 58.100 -0.052 0.000 1.121 19 Y CB 1.557 39.988 38.460 -0.048 0.000 1.299 19 Y HN 0.848 nan 8.280 nan 0.000 0.498 20 A N 1.005 123.904 122.820 0.132 0.000 2.067 20 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 20 A C 0.530 178.150 177.584 0.060 0.000 1.158 20 A CA 1.129 53.204 52.037 0.063 0.000 0.661 20 A CB -0.503 18.524 19.000 0.046 0.000 0.801 20 A HN 0.700 nan 8.150 nan 0.000 0.452 21 R N -2.772 117.775 120.500 0.078 0.000 2.716 21 R HA 0.456 4.796 4.340 -0.000 0.000 0.271 21 R C -1.212 175.117 176.300 0.048 0.000 1.028 21 R CA -0.466 55.663 56.100 0.048 0.000 0.883 21 R CB 0.300 30.618 30.300 0.030 0.000 1.250 21 R HN -0.113 nan 8.270 nan 0.000 0.465 22 D N 0.007 120.425 120.400 0.030 0.000 2.213 22 D HA 0.029 4.669 4.640 -0.000 0.000 0.205 22 D C -0.464 175.840 176.300 0.006 0.000 0.961 22 D CA 1.764 55.779 54.000 0.025 0.000 0.853 22 D CB 0.174 40.985 40.800 0.019 0.000 0.967 22 D HN 0.639 nan 8.370 nan 0.000 0.496 23 D N -1.917 118.482 120.400 -0.001 0.000 2.677 23 D HA 0.440 5.080 4.640 -0.000 0.000 0.298 23 D C -1.026 175.267 176.300 -0.011 0.000 1.250 23 D CA -0.763 53.231 54.000 -0.010 0.000 0.888 23 D CB 1.017 41.812 40.800 -0.009 0.000 1.397 23 D HN -0.158 nan 8.370 nan 0.000 0.461 24 L N -1.099 120.116 121.223 -0.013 0.000 2.303 24 L HA 0.695 5.035 4.340 -0.000 0.000 0.266 24 L C -2.251 174.610 176.870 -0.014 0.000 1.011 24 L CA -2.072 52.760 54.840 -0.013 0.000 0.818 24 L CB 1.477 43.527 42.059 -0.014 0.000 1.326 24 L HN 0.313 nan 8.230 nan 0.000 0.435 25 P HA 0.144 nan 4.420 nan 0.000 0.271 25 P C -1.151 176.130 177.300 -0.032 0.000 1.216 25 P CA -0.399 62.687 63.100 -0.022 0.000 0.771 25 P CB 0.365 32.053 31.700 -0.021 0.000 0.864 26 K N 2.974 123.353 120.400 -0.036 0.000 2.416 26 K HA 0.259 4.579 4.320 -0.000 0.000 0.283 26 K C -0.044 176.514 176.600 -0.070 0.000 1.037 26 K CA 0.227 56.486 56.287 -0.046 0.000 0.995 26 K CB 0.108 32.586 32.500 -0.038 0.000 0.938 26 K HN 0.444 nan 8.250 nan 0.000 0.475 27 I N 2.155 122.668 120.570 -0.095 0.000 2.545 27 I HA 0.087 4.257 4.170 -0.000 0.000 0.292 27 I C 0.624 176.642 176.117 -0.165 0.000 1.040 27 I CA -0.553 60.654 61.300 -0.155 0.000 1.068 27 I CB 2.032 39.915 38.000 -0.195 0.000 1.251 27 I HN 0.619 nan 8.210 nan 0.000 0.424 28 D N 2.427 122.722 120.400 -0.175 0.000 2.320 28 D HA 0.042 4.682 4.640 -0.000 0.000 0.228 28 D C 0.093 176.352 176.300 -0.069 0.000 0.978 28 D CA 1.355 55.317 54.000 -0.063 0.000 0.905 28 D CB 0.394 41.246 40.800 0.088 0.000 1.051 28 D HN 0.699 nan 8.370 nan 0.000 0.471 29 H N -2.881 116.067 119.070 -0.204 0.000 2.908 29 H HA 0.466 5.022 4.556 -0.001 0.000 0.350 29 H C -1.170 173.939 175.328 -0.365 0.000 1.217 29 H CA -1.024 54.873 56.048 -0.251 0.000 1.168 29 H CB 0.401 30.093 29.762 -0.117 0.000 1.891 29 H HN -0.201 nan 8.280 nan 0.000 0.566 30 Y N -0.331 119.877 120.300 -0.153 0.000 2.354 30 Y HA 0.301 4.851 4.550 -0.001 0.000 0.322 30 Y C -2.065 173.659 175.900 -0.294 0.000 1.253 30 Y CA -2.625 55.221 58.100 -0.423 0.000 1.272 30 Y CB 0.465 38.299 38.460 -1.044 0.000 1.255 30 Y HN 0.529 nan 8.280 nan 0.000 0.500 31 P HA 0.065 nan 4.420 nan 0.000 0.260 31 P C 0.466 177.813 177.300 0.078 0.000 1.172 31 P CA 1.808 64.944 63.100 0.059 0.000 0.760 31 P CB 0.211 32.005 31.700 0.156 0.000 0.773 32 G N 2.568 111.442 108.800 0.124 0.000 2.179 32 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.220 32 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.220 32 G C 0.819 175.770 174.900 0.086 0.000 0.990 32 G CA 0.113 45.282 45.100 0.115 0.000 0.646 32 G HN 0.985 nan 8.290 nan 0.000 0.517 33 G N -0.788 108.071 108.800 0.099 0.000 2.234 33 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.235 33 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.235 33 G C 0.407 175.334 174.900 0.045 0.000 0.997 33 G CA 1.209 46.313 45.100 0.006 0.000 0.623 33 G HN 1.601 nan 8.290 nan 0.000 0.514 34 Q N 2.401 122.263 119.800 0.103 0.000 2.274 34 Q HA 0.417 4.757 4.340 -0.000 0.000 0.280 34 Q C 1.060 177.182 176.000 0.204 0.000 1.047 34 Q CA 0.693 56.587 55.803 0.152 0.000 0.907 34 Q CB 0.227 29.086 28.738 0.203 0.000 1.171 34 Q HN 0.593 nan 8.270 nan 0.000 0.381 35 T N 1.295 115.926 114.554 0.128 0.000 2.828 35 T HA 0.287 4.637 4.350 -0.000 0.000 0.290 35 T C 0.367 175.137 174.700 0.117 0.000 1.019 35 T CA -0.932 61.218 62.100 0.084 0.000 1.031 35 T CB 0.647 69.544 68.868 0.048 0.000 1.001 35 T HN 0.443 nan 8.240 nan 0.000 0.531 36 L N 2.026 123.230 121.223 -0.031 0.000 2.476 36 L HA 0.331 4.671 4.340 -0.000 0.000 0.264 36 L C -1.860 175.111 176.870 0.169 0.000 1.224 36 L CA -1.552 53.289 54.840 0.001 0.000 0.821 36 L CB -0.823 41.143 42.059 -0.155 0.000 1.101 36 L HN 0.564 nan 8.230 nan 0.000 0.488 37 P HA 0.000 nan 4.420 nan 0.000 0.266 37 P C -0.605 176.791 177.300 0.160 0.000 1.180 37 P CA 0.351 63.615 63.100 0.274 0.000 0.765 37 P CB 0.199 32.041 31.700 0.235 0.000 0.806 38 T N -1.261 113.386 114.554 0.155 0.000 3.741 38 T HA 0.313 4.663 4.350 -0.000 0.000 0.242 38 T C -2.474 172.266 174.700 0.068 0.000 1.042 38 T CA -1.622 60.530 62.100 0.086 0.000 1.278 38 T CB -0.283 68.628 68.868 0.072 0.000 0.994 38 T HN 0.216 nan 8.240 nan 0.000 0.594 39 P HA 0.297 nan 4.420 nan 0.000 0.272 39 P C 0.618 177.906 177.300 -0.020 0.000 1.223 39 P CA -0.388 62.718 63.100 0.009 0.000 0.784 39 P CB 1.584 33.271 31.700 -0.021 0.000 0.923 40 K N 0.563 120.945 120.400 -0.030 0.000 2.103 40 K HA 0.036 4.355 4.320 -0.000 0.000 0.207 40 K C 1.018 177.591 176.600 -0.046 0.000 1.048 40 K CA 1.512 57.785 56.287 -0.022 0.000 0.930 40 K CB -0.105 32.392 32.500 -0.004 0.000 0.716 40 K HN 0.642 nan 8.250 nan 0.000 0.444 41 A N 0.363 123.131 122.820 -0.087 0.000 2.581 41 A HA 0.648 4.967 4.320 -0.000 0.000 0.290 41 A C -1.583 175.902 177.584 -0.166 0.000 1.119 41 A CA -0.977 50.995 52.037 -0.107 0.000 0.670 41 A CB 1.051 20.006 19.000 -0.075 0.000 1.280 41 A HN 0.209 nan 8.150 nan 0.000 0.425 42 I N -2.487 117.947 120.570 -0.227 0.000 2.686 42 I HA 0.641 4.811 4.170 -0.000 0.000 0.295 42 I C -1.454 174.472 176.117 -0.319 0.000 1.114 42 I CA -0.659 60.422 61.300 -0.364 0.000 1.038 42 I CB 2.618 40.134 38.000 -0.808 0.000 1.238 42 I HN 0.316 nan 8.210 nan 0.000 0.420 43 D N 5.839 126.138 120.400 -0.167 0.000 2.894 43 D HA 0.289 4.929 4.640 -0.000 0.000 0.273 43 D C -0.750 175.592 176.300 0.070 0.000 1.328 43 D CA 0.333 54.313 54.000 -0.034 0.000 0.845 43 D CB 0.219 41.063 40.800 0.073 0.000 1.072 43 D HN 0.483 nan 8.370 nan 0.000 0.484 44 F N -1.891 118.056 119.950 -0.005 0.000 2.650 44 F HA 0.609 5.135 4.527 -0.000 0.000 0.320 44 F C -0.215 175.564 175.800 -0.035 0.000 1.091 44 F CA -1.184 56.806 58.000 -0.016 0.000 0.962 44 F CB 0.754 39.736 39.000 -0.029 0.000 1.363 44 F HN -0.413 nan 8.300 nan 0.000 0.482 45 T N 2.476 117.150 114.554 0.199 0.000 2.767 45 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 45 T C -2.727 172.105 174.700 0.221 0.000 0.963 45 T CA -1.229 60.922 62.100 0.085 0.000 1.019 45 T CB 1.050 69.937 68.868 0.031 0.000 0.923 45 T HN 0.301 nan 8.240 nan 0.000 0.468 46 P HA 0.232 nan 4.420 nan 0.000 0.264 46 P C 1.032 178.329 177.300 -0.005 0.000 1.183 46 P CA 0.855 64.071 63.100 0.193 0.000 0.763 46 P CB 0.352 32.120 31.700 0.114 0.000 0.807 47 G N 1.172 109.912 108.800 -0.100 0.000 2.201 47 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.212 47 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.212 47 G C 0.101 174.689 174.900 -0.519 0.000 0.994 47 G CA -0.449 44.520 45.100 -0.219 0.000 0.644 47 G HN 0.551 nan 8.290 nan 0.000 0.508 48 Q N -0.342 119.136 119.800 -0.536 0.000 2.368 48 Q HA 0.568 4.907 4.340 -0.000 0.000 0.237 48 Q C 0.086 175.835 176.000 -0.418 0.000 0.987 48 Q CA -0.736 54.570 55.803 -0.829 0.000 0.896 48 Q CB 1.509 30.046 28.738 -0.335 0.000 1.241 48 Q HN 0.331 nan 8.270 nan 0.000 0.485 49 L N 2.536 123.674 121.223 -0.143 0.000 2.485 49 L HA 0.045 4.385 4.340 -0.000 0.000 0.279 49 L C -0.276 176.652 176.870 0.098 0.000 1.124 49 L CA 0.997 55.883 54.840 0.075 0.000 0.888 49 L CB -0.112 42.053 42.059 0.176 0.000 1.217 49 L HN 0.672 nan 8.230 nan 0.000 0.464 50 L N 4.115 125.290 121.223 -0.080 0.000 2.672 50 L HA 0.323 4.663 4.340 -0.000 0.000 0.236 50 L C 1.817 178.587 176.870 -0.166 0.000 1.092 50 L CA 0.597 55.330 54.840 -0.178 0.000 0.887 50 L CB 0.123 41.920 42.059 -0.437 0.000 1.168 50 L HN 0.782 nan 8.230 nan 0.000 0.502 51 G N -0.445 108.251 108.800 -0.173 0.000 3.088 51 G HA2 0.020 3.980 3.960 -0.000 0.000 0.217 51 G HA3 0.020 3.980 3.960 -0.000 0.000 0.217 51 G C 0.558 174.916 174.900 -0.904 0.000 1.159 51 G CA 0.360 45.231 45.100 -0.382 0.000 0.760 51 G HN 0.298 nan 8.290 nan 0.000 0.550 52 S N -0.492 114.950 115.700 -0.431 0.000 2.654 52 S HA 0.352 4.822 4.470 -0.000 0.000 0.283 52 S C 1.690 176.171 174.600 -0.200 0.000 1.180 52 S CA 0.020 58.044 58.200 -0.293 0.000 1.021 52 S CB 1.734 65.011 63.200 0.130 0.000 1.018 52 S HN 0.647 nan 8.310 nan 0.000 0.532 53 V N 0.771 120.581 119.914 -0.175 0.000 2.313 53 V HA -0.194 3.925 4.120 -0.000 0.000 0.253 53 V C 1.745 177.735 176.094 -0.174 0.000 1.070 53 V CA 2.552 64.764 62.300 -0.146 0.000 1.057 53 V CB -1.668 30.090 31.823 -0.107 0.000 0.653 53 V HN 0.881 nan 8.190 nan 0.000 0.450 54 S N 0.610 116.160 115.700 -0.249 0.000 2.527 54 S HA 0.217 4.687 4.470 -0.000 0.000 0.222 54 S C 1.855 176.097 174.600 -0.596 0.000 0.985 54 S CA 0.756 58.656 58.200 -0.499 0.000 0.921 54 S CB 0.092 62.813 63.200 -0.799 0.000 0.772 54 S HN 0.883 nan 8.310 nan 0.000 0.529 55 G N 1.071 109.678 108.800 -0.322 0.000 2.464 55 G HA2 0.003 3.963 3.960 -0.000 0.000 0.217 55 G HA3 0.003 3.963 3.960 -0.000 0.000 0.217 55 G C 0.356 175.197 174.900 -0.099 0.000 1.138 55 G CA 0.191 45.228 45.100 -0.105 0.000 0.793 55 G HN 0.520 nan 8.290 nan 0.000 0.539 56 E N -1.066 119.067 120.200 -0.112 0.000 3.065 56 E HA -0.238 4.112 4.350 -0.000 0.000 0.277 56 E C 0.759 177.340 176.600 -0.031 0.000 1.008 56 E CA 0.432 56.794 56.400 -0.063 0.000 0.864 56 E CB -1.534 28.142 29.700 -0.039 0.000 1.439 56 E HN 0.474 nan 8.360 nan 0.000 0.445 57 L N -2.728 118.450 121.223 -0.074 0.000 4.367 57 L HA -0.341 3.999 4.340 -0.000 0.000 0.424 57 L C 1.018 177.872 176.870 -0.028 0.000 1.152 57 L CA 0.883 55.671 54.840 -0.088 0.000 0.974 57 L CB -2.111 39.942 42.059 -0.011 0.000 2.012 57 L HN 0.613 nan 8.230 nan 0.000 0.922 58 G N -0.577 108.239 108.800 0.028 0.000 2.273 58 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.280 58 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.280 58 G C 0.565 175.598 174.900 0.222 0.000 1.047 58 G CA 0.464 45.681 45.100 0.196 0.000 0.869 58 G HN 0.448 nan 8.290 nan 0.000 0.502 59 L N -1.644 119.681 121.223 0.169 0.000 2.609 59 L HA 0.278 4.618 4.340 -0.000 0.000 0.230 59 L C 2.712 179.715 176.870 0.221 0.000 1.064 59 L CA 0.514 55.491 54.840 0.228 0.000 0.873 59 L CB -0.174 42.001 42.059 0.192 0.000 1.139 59 L HN 0.333 nan 8.230 nan 0.000 0.490 60 R N 1.414 121.997 120.500 0.139 0.000 2.070 60 R HA -0.239 4.101 4.340 -0.000 0.000 0.233 60 R C 2.276 178.636 176.300 0.101 0.000 1.137 60 R CA 2.106 58.266 56.100 0.099 0.000 0.945 60 R CB -0.079 30.256 30.300 0.058 0.000 0.845 60 R HN 0.114 nan 8.270 nan 0.000 0.430 61 K N -0.483 119.985 120.400 0.112 0.000 2.020 61 K HA -0.278 4.042 4.320 -0.000 0.000 0.212 61 K C 2.163 178.844 176.600 0.135 0.000 1.050 61 K CA 2.073 58.423 56.287 0.104 0.000 0.929 61 K CB -0.544 32.020 32.500 0.107 0.000 0.714 61 K HN 0.343 nan 8.250 nan 0.000 0.443 62 Y N 1.325 121.673 120.300 0.081 0.000 2.224 62 Y HA -0.149 4.400 4.550 -0.000 0.000 0.289 62 Y C 1.676 177.651 175.900 0.126 0.000 1.146 62 Y CA 1.416 59.575 58.100 0.097 0.000 1.182 62 Y CB -0.165 38.364 38.460 0.115 0.000 0.983 62 Y HN 0.048 nan 8.280 nan 0.000 0.524 63 L N 0.115 121.291 121.223 -0.078 0.000 1.994 63 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 63 L C 2.472 179.281 176.870 -0.103 0.000 1.071 63 L CA 2.007 56.763 54.840 -0.141 0.000 0.745 63 L CB -0.571 41.514 42.059 0.043 0.000 0.892 63 L HN 0.290 nan 8.230 nan 0.000 0.431 64 E N -0.064 120.104 120.200 -0.054 0.000 2.028 64 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 64 E C 2.233 178.772 176.600 -0.102 0.000 0.988 64 E CA 1.466 57.828 56.400 -0.064 0.000 0.799 64 E CB -0.164 29.524 29.700 -0.020 0.000 0.755 64 E HN 0.485 nan 8.360 nan 0.000 0.447 65 S N 0.964 116.624 115.700 -0.068 0.000 2.423 65 S HA -0.236 4.234 4.470 -0.000 0.000 0.238 65 S C 1.484 176.010 174.600 -0.123 0.000 1.028 65 S CA 1.522 59.684 58.200 -0.063 0.000 1.000 65 S CB -0.416 62.779 63.200 -0.007 0.000 0.797 65 S HN 0.216 nan 8.310 nan 0.000 0.487 66 N N 0.314 118.886 118.700 -0.214 0.000 2.235 66 N HA 0.271 5.011 4.740 -0.000 0.000 0.209 66 N C 0.724 175.902 175.510 -0.554 0.000 1.122 66 N CA 0.359 53.218 53.050 -0.318 0.000 0.845 66 N CB 0.249 38.529 38.487 -0.346 0.000 1.004 66 N HN 0.649 nan 8.380 nan 0.000 0.499 67 G N 1.262 109.809 108.800 -0.421 0.000 2.137 67 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.237 67 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.237 67 G C -0.297 174.297 174.900 -0.510 0.000 1.002 67 G CA -0.074 44.775 45.100 -0.417 0.000 0.702 67 G HN 0.473 nan 8.290 nan 0.000 0.515 68 H N -0.524 118.413 119.070 -0.221 0.000 2.615 68 H HA 0.666 5.222 4.556 -0.000 0.000 0.346 68 H C -0.203 175.064 175.328 -0.102 0.000 1.200 68 H CA 0.039 55.970 56.048 -0.196 0.000 1.264 68 H CB 1.595 31.175 29.762 -0.303 0.000 1.699 68 H HN 0.091 nan 8.280 nan 0.000 0.567 69 T N 1.851 116.460 114.554 0.091 0.000 2.859 69 T HA 0.335 4.685 4.350 -0.000 0.000 0.281 69 T C -0.573 174.174 174.700 0.078 0.000 1.005 69 T CA -0.595 61.541 62.100 0.060 0.000 1.025 69 T CB 0.684 69.577 68.868 0.042 0.000 0.977 69 T HN 0.187 nan 8.240 nan 0.000 0.458 70 L N 5.332 126.592 121.223 0.063 0.000 2.349 70 L HA 0.718 5.058 4.340 -0.000 0.000 0.278 70 L C -1.280 175.623 176.870 0.055 0.000 0.996 70 L CA -0.485 54.397 54.840 0.069 0.000 0.825 70 L CB 1.425 43.526 42.059 0.070 0.000 1.243 70 L HN 0.396 nan 8.230 nan 0.000 0.412 71 V N 5.919 125.871 119.914 0.063 0.000 2.409 71 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 71 V C -0.526 175.607 176.094 0.065 0.000 1.020 71 V CA -0.638 61.697 62.300 0.058 0.000 0.848 71 V CB 1.829 33.690 31.823 0.063 0.000 0.990 71 V HN 0.507 nan 8.190 nan 0.000 0.430 72 V N 4.213 124.154 119.914 0.045 0.000 2.409 72 V HA 0.710 4.830 4.120 -0.000 0.000 0.291 72 V C 0.033 176.148 176.094 0.035 0.000 1.020 72 V CA -0.130 62.190 62.300 0.032 0.000 0.848 72 V CB 1.912 33.732 31.823 -0.004 0.000 0.990 72 V HN 0.954 nan 8.190 nan 0.000 0.430 73 T N 1.850 116.439 114.554 0.058 0.000 2.883 73 T HA 0.395 4.745 4.350 -0.000 0.000 0.301 73 T C 0.733 175.477 174.700 0.072 0.000 1.158 73 T CA 0.247 62.388 62.100 0.068 0.000 1.007 73 T CB 2.069 71.007 68.868 0.117 0.000 1.186 73 T HN 0.725 nan 8.240 nan 0.000 0.499 74 S N 1.085 116.825 115.700 0.067 0.000 2.540 74 S HA 0.205 4.675 4.470 -0.000 0.000 0.218 74 S C 0.226 175.037 174.600 0.352 0.000 0.977 74 S CA -0.188 58.085 58.200 0.122 0.000 0.918 74 S CB -0.086 63.035 63.200 -0.131 0.000 0.806 74 S HN 0.693 nan 8.310 nan 0.000 0.496 75 D N 2.684 123.227 120.400 0.238 0.000 2.441 75 D HA 0.267 4.907 4.640 -0.000 0.000 0.221 75 D C 0.723 177.167 176.300 0.241 0.000 1.156 75 D CA -0.163 53.975 54.000 0.230 0.000 0.896 75 D CB 0.576 41.472 40.800 0.160 0.000 1.028 75 D HN 0.527 nan 8.370 nan 0.000 0.509 76 K N 1.484 122.016 120.400 0.221 0.000 2.521 76 K HA 0.190 4.510 4.320 -0.000 0.000 0.213 76 K C -0.559 176.137 176.600 0.159 0.000 1.223 76 K CA -0.460 55.928 56.287 0.170 0.000 1.013 76 K CB 0.575 33.039 32.500 -0.059 0.000 1.017 76 K HN 0.066 nan 8.250 nan 0.000 0.591 77 D N 2.228 122.698 120.400 0.116 0.000 2.280 77 D HA 0.347 4.987 4.640 -0.000 0.000 0.243 77 D C 0.612 176.967 176.300 0.091 0.000 1.129 77 D CA 1.109 55.156 54.000 0.079 0.000 0.848 77 D CB 1.430 42.241 40.800 0.018 0.000 1.107 77 D HN 0.466 nan 8.370 nan 0.000 0.471 78 G N 4.140 112.996 108.800 0.092 0.000 2.741 78 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.222 78 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.222 78 G C -1.952 172.994 174.900 0.077 0.000 1.364 78 G CA -0.730 44.410 45.100 0.065 0.000 0.866 78 G HN 0.336 nan 8.290 nan 0.000 0.555 79 P HA 0.093 nan 4.420 nan 0.000 0.218 79 P C 0.970 178.290 177.300 0.033 0.000 1.149 79 P CA 1.631 64.751 63.100 0.033 0.000 0.817 79 P CB 0.110 31.821 31.700 0.019 0.000 0.785 80 D N -1.427 118.997 120.400 0.040 0.000 2.349 80 D HA 0.037 4.676 4.640 -0.000 0.000 0.214 80 D C 0.440 176.771 176.300 0.052 0.000 1.063 80 D CA 0.274 54.296 54.000 0.037 0.000 0.847 80 D CB -0.122 40.696 40.800 0.029 0.000 0.933 80 D HN 0.182 nan 8.370 nan 0.000 0.513 81 S N -0.705 115.043 115.700 0.079 0.000 2.584 81 S HA 0.091 4.561 4.470 -0.000 0.000 0.270 81 S C 1.829 176.493 174.600 0.106 0.000 1.346 81 S CA -0.759 57.508 58.200 0.112 0.000 1.018 81 S CB 1.687 64.989 63.200 0.171 0.000 0.899 81 S HN -0.101 nan 8.310 nan 0.000 0.542 82 V N 1.321 121.307 119.914 0.119 0.000 2.250 82 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 82 V C 1.963 178.140 176.094 0.138 0.000 1.060 82 V CA 2.511 64.878 62.300 0.111 0.000 1.030 82 V CB -1.419 30.474 31.823 0.115 0.000 0.643 82 V HN 0.880 nan 8.190 nan 0.000 0.445 83 F N 1.325 121.311 119.950 0.060 0.000 2.045 83 F HA -0.318 4.209 4.527 -0.000 0.000 0.297 83 F C 2.498 178.326 175.800 0.047 0.000 1.114 83 F CA 2.557 60.592 58.000 0.058 0.000 1.207 83 F CB -0.685 38.356 39.000 0.069 0.000 0.964 83 F HN 0.258 nan 8.300 nan 0.000 0.486 84 E N 0.076 120.205 120.200 -0.117 0.000 2.058 84 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 84 E C 2.423 178.923 176.600 -0.167 0.000 0.997 84 E CA 1.967 58.237 56.400 -0.217 0.000 0.801 84 E CB -0.350 29.330 29.700 -0.032 0.000 0.746 84 E HN 0.571 nan 8.360 nan 0.000 0.450 85 R N 0.252 120.709 120.500 -0.071 0.000 2.127 85 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 85 R C 1.506 177.764 176.300 -0.069 0.000 1.134 85 R CA 1.669 57.738 56.100 -0.051 0.000 0.975 85 R CB -0.291 30.002 30.300 -0.010 0.000 0.865 85 R HN 0.135 nan 8.270 nan 0.000 0.447 86 E N 0.778 120.927 120.200 -0.085 0.000 2.385 86 E HA -0.054 4.295 4.350 -0.000 0.000 0.194 86 E C 1.849 178.383 176.600 -0.111 0.000 1.013 86 E CA 0.207 56.570 56.400 -0.062 0.000 0.866 86 E CB 0.023 29.720 29.700 -0.005 0.000 0.832 86 E HN 0.264 nan 8.360 nan 0.000 0.500 87 L N 1.622 122.699 121.223 -0.243 0.000 2.093 87 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 87 L C 2.404 179.188 176.870 -0.143 0.000 1.085 87 L CA 1.213 55.878 54.840 -0.292 0.000 0.755 87 L CB -0.680 41.030 42.059 -0.581 0.000 0.904 87 L HN 0.036 nan 8.230 nan 0.000 0.435 88 V N -1.356 118.489 119.914 -0.114 0.000 2.469 88 V HA -0.181 3.939 4.120 -0.000 0.000 0.251 88 V C 1.485 177.559 176.094 -0.033 0.000 1.064 88 V CA 2.056 64.317 62.300 -0.065 0.000 1.066 88 V CB -1.128 30.665 31.823 -0.050 0.000 0.667 88 V HN 0.706 nan 8.190 nan 0.000 0.461 89 D N 0.144 120.529 120.400 -0.025 0.000 2.503 89 D HA 0.341 4.981 4.640 -0.000 0.000 0.218 89 D C 0.751 177.063 176.300 0.020 0.000 1.183 89 D CA 0.366 54.367 54.000 0.002 0.000 0.827 89 D CB 0.072 40.876 40.800 0.007 0.000 1.034 89 D HN 0.688 nan 8.370 nan 0.000 0.510 90 A N 1.013 123.839 122.820 0.009 0.000 2.492 90 A HA 0.153 4.473 4.320 -0.000 0.000 0.254 90 A C 0.891 178.509 177.584 0.056 0.000 1.091 90 A CA -0.151 51.907 52.037 0.035 0.000 0.768 90 A CB 0.398 19.410 19.000 0.019 0.000 1.028 90 A HN 0.039 nan 8.150 nan 0.000 0.498 91 D N 1.370 121.828 120.400 0.096 0.000 2.162 91 D HA 0.012 4.652 4.640 -0.000 0.000 0.203 91 D C 0.214 176.553 176.300 0.066 0.000 0.967 91 D CA 1.325 55.401 54.000 0.127 0.000 0.840 91 D CB 0.109 41.048 40.800 0.232 0.000 0.972 91 D HN 0.298 nan 8.370 nan 0.000 0.482 92 V N 1.701 121.643 119.914 0.047 0.000 2.495 92 V HA 0.289 4.409 4.120 -0.000 0.000 0.298 92 V C 0.019 176.120 176.094 0.011 0.000 1.031 92 V CA -0.776 61.488 62.300 -0.059 0.000 0.871 92 V CB 2.636 34.397 31.823 -0.103 0.000 0.988 92 V HN -0.225 nan 8.190 nan 0.000 0.432 93 V N 6.088 126.006 119.914 0.007 0.000 2.459 93 V HA 0.546 4.665 4.120 -0.000 0.000 0.295 93 V C -0.281 175.831 176.094 0.030 0.000 1.029 93 V CA -0.376 61.975 62.300 0.084 0.000 0.874 93 V CB 1.707 33.645 31.823 0.192 0.000 0.985 93 V HN 0.689 nan 8.190 nan 0.000 0.438 94 I N 4.618 125.211 120.570 0.038 0.000 2.433 94 I HA 0.716 4.885 4.170 -0.000 0.000 0.292 94 I C 0.038 176.138 176.117 -0.028 0.000 1.001 94 I CA -0.053 61.245 61.300 -0.003 0.000 1.119 94 I CB 2.003 40.003 38.000 -0.000 0.000 1.289 94 I HN 0.744 nan 8.210 nan 0.000 0.438 95 S N 4.527 120.182 115.700 -0.074 0.000 2.638 95 S HA 0.608 5.078 4.470 -0.000 0.000 0.274 95 S C -1.262 173.209 174.600 -0.215 0.000 1.157 95 S CA -0.957 57.153 58.200 -0.150 0.000 0.826 95 S CB 1.999 65.054 63.200 -0.242 0.000 1.139 95 S HN 0.594 nan 8.310 nan 0.000 0.474 96 Q N 0.510 120.192 119.800 -0.196 0.000 2.266 96 Q HA 0.440 4.779 4.340 -0.000 0.000 0.261 96 Q C -2.128 173.652 176.000 -0.368 0.000 0.985 96 Q CA -2.414 53.255 55.803 -0.223 0.000 0.873 96 Q CB 1.520 30.303 28.738 0.075 0.000 1.306 96 Q HN 0.415 nan 8.270 nan 0.000 0.447 97 P HA -0.147 nan 4.420 nan 0.000 0.223 97 P C -0.025 176.996 177.300 -0.465 0.000 1.144 97 P CA 1.267 63.997 63.100 -0.618 0.000 0.783 97 P CB 0.170 31.458 31.700 -0.686 0.000 0.771 98 F N -3.596 116.388 119.950 0.056 0.000 2.710 98 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 98 F C 1.218 177.246 175.800 0.380 0.000 1.137 98 F CA 0.393 58.502 58.000 0.181 0.000 1.444 98 F CB -0.169 38.901 39.000 0.116 0.000 1.111 98 F HN 0.029 nan 8.300 nan 0.000 0.580 99 W N 3.335 124.694 121.300 0.098 0.000 1.328 99 W HA 0.185 4.844 4.660 -0.000 0.000 0.320 99 W C -3.123 173.284 176.519 -0.186 0.000 0.959 99 W CA -1.393 55.970 57.345 0.031 0.000 1.207 99 W CB 1.042 30.605 29.460 0.170 0.000 1.304 99 W HN -0.248 nan 8.180 nan 0.000 0.408 100 P HA 0.229 nan 4.420 nan 0.000 0.276 100 P C -0.215 176.646 177.300 -0.731 0.000 1.243 100 P CA 0.225 62.893 63.100 -0.721 0.000 0.768 100 P CB 1.394 32.508 31.700 -0.977 0.000 0.856 101 A N 4.862 127.310 122.820 -0.619 0.000 2.316 101 A HA 0.323 4.642 4.320 -0.000 0.000 0.311 101 A C -0.427 176.932 177.584 -0.376 0.000 1.339 101 A CA -0.530 51.060 52.037 -0.744 0.000 0.960 101 A CB -0.664 17.517 19.000 -1.364 0.000 1.152 101 A HN 0.432 nan 8.150 nan 0.000 0.547 102 Y N 1.716 121.959 120.300 -0.095 0.000 2.526 102 Y HA 0.168 4.718 4.550 -0.000 0.000 0.330 102 Y C 0.643 176.633 175.900 0.150 0.000 1.156 102 Y CA 0.439 58.579 58.100 0.067 0.000 1.419 102 Y CB 0.601 39.083 38.460 0.036 0.000 1.250 102 Y HN 0.501 nan 8.280 nan 0.000 0.540 103 L N 5.230 126.593 121.223 0.233 0.000 2.494 103 L HA 0.207 4.547 4.340 -0.000 0.000 0.251 103 L C 0.391 177.336 176.870 0.125 0.000 1.119 103 L CA -0.631 54.315 54.840 0.176 0.000 1.026 103 L CB -0.292 41.819 42.059 0.086 0.000 1.370 103 L HN 0.739 nan 8.230 nan 0.000 0.426 104 T N -1.717 112.925 114.554 0.147 0.000 2.802 104 T HA 0.178 4.528 4.350 -0.000 0.000 0.305 104 T C -1.699 173.033 174.700 0.053 0.000 1.053 104 T CA -1.351 60.800 62.100 0.085 0.000 1.058 104 T CB 0.996 69.902 68.868 0.063 0.000 0.988 104 T HN 0.111 nan 8.240 nan 0.000 0.539 105 P HA -0.118 nan 4.420 nan 0.000 0.213 105 P C 1.430 178.741 177.300 0.019 0.000 1.170 105 P CA 1.273 64.385 63.100 0.020 0.000 0.902 105 P CB -0.038 31.669 31.700 0.012 0.000 0.789 106 E N -0.243 119.967 120.200 0.017 0.000 2.068 106 E HA -0.235 4.115 4.350 -0.000 0.000 0.207 106 E C 2.093 178.702 176.600 0.016 0.000 1.032 106 E CA 1.568 57.976 56.400 0.013 0.000 0.839 106 E CB -0.810 28.897 29.700 0.012 0.000 0.758 106 E HN 0.229 nan 8.360 nan 0.000 0.457 107 R N -0.024 120.496 120.500 0.033 0.000 2.105 107 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 107 R C 2.472 178.779 176.300 0.013 0.000 1.135 107 R CA 1.407 57.524 56.100 0.028 0.000 0.967 107 R CB -0.473 29.879 30.300 0.086 0.000 0.861 107 R HN 0.238 nan 8.270 nan 0.000 0.442 108 I N 0.572 121.158 120.570 0.026 0.000 2.439 108 I HA -0.199 3.970 4.170 -0.000 0.000 0.251 108 I C 2.609 178.730 176.117 0.007 0.000 1.139 108 I CA 0.831 62.141 61.300 0.017 0.000 1.438 108 I CB -0.358 37.654 38.000 0.020 0.000 1.085 108 I HN 0.156 nan 8.210 nan 0.000 0.427 109 A N 1.477 124.301 122.820 0.006 0.000 1.884 109 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 109 A C 2.314 179.895 177.584 -0.004 0.000 1.197 109 A CA 2.073 54.111 52.037 0.002 0.000 0.637 109 A CB -0.557 18.444 19.000 0.002 0.000 0.827 109 A HN 0.374 nan 8.150 nan 0.000 0.450 110 K N -0.189 120.203 120.400 -0.012 0.000 2.148 110 K HA 0.063 4.383 4.320 -0.000 0.000 0.204 110 K C 1.210 177.792 176.600 -0.030 0.000 1.050 110 K CA 0.766 57.038 56.287 -0.024 0.000 0.942 110 K CB -0.418 32.060 32.500 -0.037 0.000 0.724 110 K HN 0.392 nan 8.250 nan 0.000 0.446 111 A N 2.834 125.635 122.820 -0.032 0.000 3.051 111 A HA -0.002 4.318 4.320 -0.000 0.000 0.275 111 A C 0.820 178.400 177.584 -0.007 0.000 1.900 111 A CA 0.068 52.086 52.037 -0.032 0.000 1.496 111 A CB -0.139 18.844 19.000 -0.029 0.000 1.013 111 A HN 0.046 nan 8.150 nan 0.000 0.611 112 K N 1.069 121.465 120.400 -0.006 0.000 2.160 112 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 112 K C 0.503 177.115 176.600 0.020 0.000 1.047 112 K CA 1.382 57.673 56.287 0.007 0.000 0.930 112 K CB -0.096 32.408 32.500 0.006 0.000 0.720 112 K HN 0.680 nan 8.250 nan 0.000 0.450 113 N N 0.507 119.222 118.700 0.025 0.000 2.238 113 N HA 0.010 4.750 4.740 -0.000 0.000 0.222 113 N C -0.180 175.365 175.510 0.059 0.000 1.133 113 N CA -0.271 52.807 53.050 0.047 0.000 0.854 113 N CB 0.225 38.744 38.487 0.054 0.000 1.041 113 N HN 0.022 nan 8.380 nan 0.000 0.510 114 L N 1.391 122.638 121.223 0.039 0.000 2.477 114 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 114 L C 1.027 177.923 176.870 0.044 0.000 1.157 114 L CA 0.763 55.623 54.840 0.033 0.000 0.889 114 L CB 0.495 42.563 42.059 0.016 0.000 1.158 114 L HN -0.042 nan 8.230 nan 0.000 0.473 115 K N 4.046 124.471 120.400 0.042 0.000 2.424 115 K HA 0.273 4.593 4.320 -0.000 0.000 0.198 115 K C -0.793 175.768 176.600 -0.066 0.000 1.190 115 K CA -0.219 56.114 56.287 0.077 0.000 0.935 115 K CB 0.585 33.255 32.500 0.284 0.000 1.087 115 K HN 0.392 nan 8.250 nan 0.000 0.524 116 L N 0.563 121.644 121.223 -0.237 0.000 2.409 116 L HA 0.541 4.881 4.340 -0.000 0.000 0.272 116 L C -1.872 174.875 176.870 -0.205 0.000 0.980 116 L CA -0.681 53.943 54.840 -0.361 0.000 0.826 116 L CB 1.901 43.435 42.059 -0.874 0.000 1.268 116 L HN 0.012 nan 8.230 nan 0.000 0.407 117 A N 6.027 128.764 122.820 -0.138 0.000 2.285 117 A HA 0.660 4.979 4.320 -0.000 0.000 0.310 117 A C -1.332 176.200 177.584 -0.088 0.000 1.266 117 A CA -0.372 51.616 52.037 -0.081 0.000 0.832 117 A CB 0.540 19.504 19.000 -0.060 0.000 1.163 117 A HN 0.758 nan 8.150 nan 0.000 0.499 118 L N 2.804 123.982 121.223 -0.075 0.000 2.296 118 L HA 0.493 4.833 4.340 -0.000 0.000 0.286 118 L C -0.238 176.612 176.870 -0.033 0.000 1.023 118 L CA -0.205 54.587 54.840 -0.081 0.000 0.812 118 L CB 1.845 43.837 42.059 -0.111 0.000 1.223 118 L HN 0.665 nan 8.230 nan 0.000 0.421 119 T N 4.233 118.768 114.554 -0.032 0.000 2.728 119 T HA 0.355 4.705 4.350 -0.000 0.000 0.296 119 T C 0.316 174.935 174.700 -0.136 0.000 0.940 119 T CA -0.377 61.695 62.100 -0.045 0.000 1.013 119 T CB 1.110 69.985 68.868 0.011 0.000 0.912 119 T HN 0.652 nan 8.240 nan 0.000 0.484 120 A N 3.646 126.355 122.820 -0.186 0.000 2.805 120 A HA 0.686 5.006 4.320 -0.000 0.000 0.301 120 A C 1.098 178.261 177.584 -0.701 0.000 1.557 120 A CA 0.229 52.117 52.037 -0.249 0.000 1.254 120 A CB -0.987 17.953 19.000 -0.100 0.000 1.114 120 A HN 1.247 nan 8.150 nan 0.000 0.553 121 G N 0.531 109.040 108.800 -0.485 0.000 2.260 121 G HA2 0.213 4.173 3.960 -0.000 0.000 0.250 121 G HA3 0.213 4.173 3.960 -0.000 0.000 0.250 121 G C -1.073 173.730 174.900 -0.160 0.000 1.340 121 G CA -0.460 44.401 45.100 -0.400 0.000 1.056 121 G HN 0.674 nan 8.290 nan 0.000 0.471 122 I N 1.221 121.716 120.570 -0.126 0.000 2.646 122 I HA 0.690 4.860 4.170 -0.000 0.000 0.299 122 I C 0.775 176.852 176.117 -0.067 0.000 1.036 122 I CA 0.574 61.833 61.300 -0.069 0.000 1.074 122 I CB 1.921 39.894 38.000 -0.044 0.000 1.258 122 I HN 2.194 nan 8.210 nan 0.000 0.430 123 G N 3.372 112.156 108.800 -0.027 0.000 2.631 123 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.504 123 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.504 123 G C -0.250 174.668 174.900 0.030 0.000 1.306 123 G CA -0.171 44.928 45.100 -0.001 0.000 0.897 123 G HN 1.107 nan 8.290 nan 0.000 0.520 124 S N -1.720 113.991 115.700 0.018 0.000 3.078 124 S HA 0.313 4.783 4.470 -0.000 0.000 0.248 124 S C 0.503 175.048 174.600 -0.092 0.000 0.857 124 S CA 0.840 58.988 58.200 -0.086 0.000 1.139 124 S CB 0.820 63.959 63.200 -0.101 0.000 1.186 124 S HN 0.573 nan 8.310 nan 0.000 0.567 125 D N 2.965 123.399 120.400 0.058 0.000 2.178 125 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 125 D C 1.510 177.881 176.300 0.119 0.000 0.980 125 D CA 1.684 55.724 54.000 0.067 0.000 0.842 125 D CB -0.205 40.632 40.800 0.061 0.000 0.948 125 D HN 0.965 nan 8.370 nan 0.000 0.472 126 H N -1.709 117.346 119.070 -0.025 0.000 2.556 126 H HA 0.261 4.816 4.556 -0.000 0.000 0.268 126 H C 0.021 175.387 175.328 0.064 0.000 0.996 126 H CA -0.164 55.878 56.048 -0.010 0.000 1.157 126 H CB 0.155 29.628 29.762 -0.481 0.000 1.355 126 H HN -0.183 nan 8.280 nan 0.000 0.597 127 V N 1.751 121.472 119.914 -0.322 0.000 2.407 127 V HA 0.021 4.141 4.120 -0.000 0.000 0.291 127 V C -0.201 175.835 176.094 -0.096 0.000 1.018 127 V CA -1.154 60.992 62.300 -0.257 0.000 0.842 127 V CB 1.690 33.269 31.823 -0.406 0.000 0.996 127 V HN 0.385 nan 8.190 nan 0.000 0.426 128 D N 4.323 124.707 120.400 -0.027 0.000 2.346 128 D HA 0.092 4.732 4.640 -0.000 0.000 0.267 128 D C 1.031 177.319 176.300 -0.021 0.000 1.320 128 D CA 0.161 54.156 54.000 -0.009 0.000 0.951 128 D CB 1.047 41.853 40.800 0.010 0.000 1.079 128 D HN 0.491 nan 8.370 nan 0.000 0.509 129 L N 3.215 124.425 121.223 -0.021 0.000 2.056 129 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 129 L C 2.478 179.342 176.870 -0.009 0.000 1.078 129 L CA 0.764 55.592 54.840 -0.021 0.000 0.749 129 L CB -0.331 41.719 42.059 -0.015 0.000 0.901 129 L HN 0.396 nan 8.230 nan 0.000 0.433 130 Q N 0.175 119.973 119.800 -0.003 0.000 2.084 130 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 130 Q C 2.320 178.322 176.000 0.002 0.000 0.978 130 Q CA 2.130 57.934 55.803 0.001 0.000 0.844 130 Q CB -0.183 28.556 28.738 0.002 0.000 0.898 130 Q HN 0.343 nan 8.270 nan 0.000 0.426 131 S N 0.201 115.902 115.700 0.002 0.000 2.359 131 S HA -0.220 4.249 4.470 -0.000 0.000 0.224 131 S C 1.940 176.542 174.600 0.003 0.000 1.035 131 S CA 1.179 59.382 58.200 0.004 0.000 1.018 131 S CB -0.752 62.452 63.200 0.007 0.000 0.876 131 S HN 0.614 nan 8.310 nan 0.000 0.448 132 A N 1.221 124.040 122.820 -0.003 0.000 1.908 132 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 132 A C 2.102 179.688 177.584 0.002 0.000 1.181 132 A CA 1.321 53.356 52.037 -0.004 0.000 0.627 132 A CB -0.721 18.268 19.000 -0.018 0.000 0.818 132 A HN 0.491 nan 8.150 nan 0.000 0.445 133 I N -0.111 120.460 120.570 0.003 0.000 2.202 133 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 133 I C 1.692 177.816 176.117 0.011 0.000 1.091 133 I CA 1.500 62.804 61.300 0.008 0.000 1.368 133 I CB -0.404 37.600 38.000 0.007 0.000 1.058 133 I HN 0.265 nan 8.210 nan 0.000 0.410 134 D N 0.638 121.043 120.400 0.009 0.000 2.218 134 D HA -0.147 4.493 4.640 -0.000 0.000 0.204 134 D C 1.773 178.081 176.300 0.014 0.000 0.976 134 D CA 0.980 54.986 54.000 0.011 0.000 0.853 134 D CB -0.224 40.581 40.800 0.009 0.000 0.939 134 D HN 0.120 nan 8.370 nan 0.000 0.481 135 R N 0.392 120.900 120.500 0.014 0.000 2.388 135 R HA 0.126 4.465 4.340 -0.000 0.000 0.247 135 R C -0.091 176.223 176.300 0.024 0.000 0.931 135 R CA -0.506 55.605 56.100 0.018 0.000 1.082 135 R CB -1.209 29.101 30.300 0.016 0.000 1.135 135 R HN 0.002 nan 8.270 nan 0.000 0.525 136 N N -0.498 118.216 118.700 0.024 0.000 2.714 136 N HA -0.172 4.568 4.740 -0.000 0.000 0.252 136 N C -1.375 174.158 175.510 0.038 0.000 1.014 136 N CA 0.455 53.524 53.050 0.033 0.000 0.735 136 N CB -0.554 37.957 38.487 0.039 0.000 0.924 136 N HN -0.036 nan 8.380 nan 0.000 0.540 137 V N 1.191 121.118 119.914 0.023 0.000 2.350 137 V HA 0.251 4.371 4.120 -0.000 0.000 0.276 137 V C 0.817 176.912 176.094 0.002 0.000 1.028 137 V CA -0.543 61.764 62.300 0.012 0.000 0.860 137 V CB 1.457 33.278 31.823 -0.002 0.000 0.990 137 V HN 0.269 nan 8.190 nan 0.000 0.453 138 T N 5.203 119.759 114.554 0.002 0.000 2.853 138 T HA 0.257 4.607 4.350 -0.000 0.000 0.298 138 T C 0.013 174.685 174.700 -0.048 0.000 0.978 138 T CA 0.102 62.198 62.100 -0.006 0.000 1.152 138 T CB 0.759 69.637 68.868 0.017 0.000 0.914 138 T HN 0.379 nan 8.240 nan 0.000 0.539 139 V N 3.343 123.237 119.914 -0.033 0.000 2.357 139 V HA 0.717 4.837 4.120 -0.000 0.000 0.284 139 V C 0.273 176.350 176.094 -0.029 0.000 1.018 139 V CA -0.711 61.560 62.300 -0.049 0.000 0.841 139 V CB 1.004 32.795 31.823 -0.052 0.000 0.991 139 V HN 1.083 nan 8.190 nan 0.000 0.437 140 A N 4.855 127.650 122.820 -0.043 0.000 2.387 140 A HA 1.024 5.344 4.320 -0.000 0.000 0.303 140 A C -0.536 177.027 177.584 -0.035 0.000 1.145 140 A CA -0.670 51.358 52.037 -0.015 0.000 0.801 140 A CB 1.819 20.816 19.000 -0.005 0.000 1.342 140 A HN 0.895 nan 8.150 nan 0.000 0.440 141 E N -0.776 119.409 120.200 -0.023 0.000 2.429 141 E HA 0.557 4.907 4.350 -0.000 0.000 0.276 141 E C -1.644 174.881 176.600 -0.123 0.000 0.953 141 E CA -0.962 55.404 56.400 -0.056 0.000 0.787 141 E CB 1.733 31.426 29.700 -0.011 0.000 1.307 141 E HN 0.237 nan 8.360 nan 0.000 0.458 142 V N 2.061 121.887 119.914 -0.147 0.000 2.096 142 V HA 0.122 4.242 4.120 -0.000 0.000 0.259 142 V C 0.029 176.152 176.094 0.048 0.000 1.420 142 V CA -0.437 61.755 62.300 -0.179 0.000 1.336 142 V CB -0.492 31.271 31.823 -0.100 0.000 1.394 142 V HN 0.710 nan 8.190 nan 0.000 0.494 143 T N 2.575 117.229 114.554 0.167 0.000 2.867 143 T HA -0.066 4.284 4.350 -0.000 0.000 0.290 143 T C 0.744 175.471 174.700 0.044 0.000 1.025 143 T CA 0.862 63.042 62.100 0.135 0.000 1.146 143 T CB -0.208 68.790 68.868 0.217 0.000 1.024 143 T HN 0.733 nan 8.240 nan 0.000 0.519 144 Y N -0.581 119.587 120.300 -0.220 0.000 4.916 144 Y HA -0.370 4.180 4.550 -0.001 0.000 0.247 144 Y C 2.143 177.769 175.900 -0.456 0.000 0.962 144 Y CA 0.884 58.688 58.100 -0.493 0.000 1.933 144 Y CB -2.213 35.569 38.460 -1.131 0.000 1.451 144 Y HN 0.990 nan 8.280 nan 0.000 0.539 145 C N 0.521 119.851 119.300 0.050 0.000 2.409 145 C HA -0.080 4.380 4.460 -0.000 0.000 0.288 145 C C 1.709 176.904 174.990 0.343 0.000 1.395 145 C CA 1.468 60.672 59.018 0.310 0.000 1.792 145 C CB -0.981 26.964 27.740 0.341 0.000 1.847 145 C HN 0.807 nan 8.230 nan 0.000 0.534 146 N N -0.782 118.070 118.700 0.253 0.000 2.039 146 N HA 0.055 4.795 4.740 -0.000 0.000 0.228 146 N C 0.689 176.307 175.510 0.181 0.000 1.369 146 N CA 0.535 53.728 53.050 0.240 0.000 0.806 146 N CB -0.928 37.725 38.487 0.277 0.000 1.190 146 N HN 0.350 nan 8.380 nan 0.000 0.506 147 S N 0.948 116.732 115.700 0.141 0.000 2.383 147 S HA -0.043 4.427 4.470 -0.000 0.000 0.229 147 S C 1.653 176.349 174.600 0.159 0.000 1.030 147 S CA 0.865 59.110 58.200 0.076 0.000 1.002 147 S CB -0.116 63.002 63.200 -0.137 0.000 0.829 147 S HN 0.243 nan 8.310 nan 0.000 0.467 148 I N 2.223 122.942 120.570 0.248 0.000 2.252 148 I HA -0.072 4.098 4.170 -0.000 0.000 0.245 148 I C 2.369 178.582 176.117 0.159 0.000 1.102 148 I CA 0.967 62.394 61.300 0.212 0.000 1.385 148 I CB -1.839 36.301 38.000 0.233 0.000 1.064 148 I HN 0.206 nan 8.210 nan 0.000 0.414 149 S N 0.978 116.772 115.700 0.157 0.000 2.374 149 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 149 S C 2.202 176.873 174.600 0.118 0.000 1.037 149 S CA 1.353 59.626 58.200 0.121 0.000 1.024 149 S CB -0.528 62.734 63.200 0.103 0.000 0.861 149 S HN 0.298 nan 8.310 nan 0.000 0.456 150 V N 1.557 121.542 119.914 0.118 0.000 2.488 150 V HA -0.021 4.099 4.120 -0.000 0.000 0.246 150 V C 2.602 178.779 176.094 0.137 0.000 1.046 150 V CA 1.332 63.701 62.300 0.115 0.000 1.053 150 V CB -1.117 30.771 31.823 0.108 0.000 0.679 150 V HN 0.536 nan 8.190 nan 0.000 0.458 151 A N -0.148 122.745 122.820 0.121 0.000 1.930 151 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 151 A C 2.148 179.792 177.584 0.100 0.000 1.175 151 A CA 1.601 53.700 52.037 0.105 0.000 0.627 151 A CB -0.401 18.660 19.000 0.102 0.000 0.815 151 A HN 0.589 nan 8.150 nan 0.000 0.443 152 E N -1.200 119.069 120.200 0.114 0.000 2.070 152 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 152 E C 1.969 178.631 176.600 0.104 0.000 1.004 152 E CA 1.670 58.131 56.400 0.101 0.000 0.805 152 E CB -0.319 29.447 29.700 0.111 0.000 0.744 152 E HN 0.835 nan 8.360 nan 0.000 0.451 153 H N 0.254 119.343 119.070 0.032 0.000 2.321 153 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 153 H C 2.066 177.394 175.328 0.001 0.000 1.087 153 H CA 1.638 57.700 56.048 0.023 0.000 1.319 153 H CB -0.124 29.664 29.762 0.042 0.000 1.379 153 H HN -0.068 nan 8.280 nan 0.000 0.501 154 V N -0.429 119.561 119.914 0.127 0.000 2.231 154 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 154 V C 2.499 178.564 176.094 -0.049 0.000 1.054 154 V CA 1.885 64.201 62.300 0.028 0.000 1.015 154 V CB -0.715 31.133 31.823 0.040 0.000 0.638 154 V HN 0.324 nan 8.190 nan 0.000 0.444 155 V N -0.414 119.472 119.914 -0.046 0.000 2.343 155 V HA -0.372 3.747 4.120 -0.000 0.000 0.247 155 V C 2.331 178.326 176.094 -0.165 0.000 1.051 155 V CA 2.557 64.783 62.300 -0.124 0.000 1.036 155 V CB -0.689 31.074 31.823 -0.100 0.000 0.654 155 V HN 0.601 nan 8.190 nan 0.000 0.451 156 M N -0.743 118.789 119.600 -0.113 0.000 2.108 156 M HA -0.267 4.212 4.480 -0.000 0.000 0.261 156 M C 2.197 178.416 176.300 -0.134 0.000 1.066 156 M CA 2.194 57.423 55.300 -0.119 0.000 1.107 156 M CB -0.152 32.380 32.600 -0.114 0.000 1.356 156 M HN 0.267 nan 8.290 nan 0.000 0.406 157 M N -0.169 119.339 119.600 -0.153 0.000 2.254 157 M HA -0.138 4.342 4.480 -0.000 0.000 0.265 157 M C 1.991 178.205 176.300 -0.143 0.000 1.066 157 M CA 1.286 56.501 55.300 -0.142 0.000 1.123 157 M CB -0.321 32.189 32.600 -0.150 0.000 1.388 157 M HN 0.347 nan 8.290 nan 0.000 0.425 158 I N 0.293 120.760 120.570 -0.172 0.000 2.113 158 I HA -0.323 3.847 4.170 -0.000 0.000 0.238 158 I C 2.273 178.230 176.117 -0.266 0.000 1.070 158 I CA 1.441 62.610 61.300 -0.219 0.000 1.332 158 I CB -0.459 37.404 38.000 -0.228 0.000 1.044 158 I HN 0.262 nan 8.210 nan 0.000 0.402 159 L N 0.101 121.160 121.223 -0.273 0.000 2.051 159 L HA -0.279 4.061 4.340 -0.000 0.000 0.214 159 L C 2.680 179.452 176.870 -0.163 0.000 1.076 159 L CA 1.494 56.180 54.840 -0.258 0.000 0.758 159 L CB -0.560 41.339 42.059 -0.268 0.000 0.890 159 L HN 0.224 nan 8.230 nan 0.000 0.433 160 S N -0.414 115.236 115.700 -0.084 0.000 2.402 160 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 160 S C 1.923 176.556 174.600 0.055 0.000 1.021 160 S CA 0.981 59.221 58.200 0.066 0.000 0.974 160 S CB -0.139 63.144 63.200 0.138 0.000 0.800 160 S HN 0.293 nan 8.310 nan 0.000 0.484 161 L N 0.711 121.908 121.223 -0.043 0.000 2.072 161 L HA -0.030 4.309 4.340 -0.000 0.000 0.205 161 L C 2.277 179.064 176.870 -0.138 0.000 1.079 161 L CA 0.780 55.610 54.840 -0.016 0.000 0.752 161 L CB -0.527 41.500 42.059 -0.053 0.000 0.906 161 L HN 0.206 nan 8.230 nan 0.000 0.436 162 V N -0.068 119.621 119.914 -0.374 0.000 2.307 162 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 162 V C 2.239 178.291 176.094 -0.070 0.000 1.045 162 V CA 1.671 63.703 62.300 -0.446 0.000 1.024 162 V CB -0.533 31.012 31.823 -0.463 0.000 0.651 162 V HN 0.423 nan 8.190 nan 0.000 0.449 163 R N 0.139 120.611 120.500 -0.045 0.000 2.310 163 R HA 0.111 4.451 4.340 -0.000 0.000 0.202 163 R C 0.801 177.151 176.300 0.083 0.000 0.933 163 R CA 0.372 56.472 56.100 0.000 0.000 1.054 163 R CB -0.303 29.962 30.300 -0.058 0.000 0.985 163 R HN 0.536 nan 8.270 nan 0.000 0.489 164 N N -0.264 118.530 118.700 0.157 0.000 2.754 164 N HA -0.266 4.474 4.740 -0.000 0.000 0.248 164 N C 0.327 175.993 175.510 0.260 0.000 1.093 164 N CA 0.282 53.475 53.050 0.238 0.000 0.699 164 N CB -1.325 37.317 38.487 0.259 0.000 1.016 164 N HN 0.316 nan 8.380 nan 0.000 0.552 165 Y N 0.392 120.733 120.300 0.068 0.000 2.097 165 Y HA -0.121 4.430 4.550 0.000 0.000 0.282 165 Y C 1.820 177.774 175.900 0.091 0.000 1.152 165 Y CA 2.336 60.468 58.100 0.055 0.000 1.136 165 Y CB -0.596 37.867 38.460 0.004 0.000 0.975 165 Y HN 0.401 nan 8.280 nan 0.000 0.498 166 L N -0.273 120.990 121.223 0.067 0.000 2.017 166 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 166 L C -0.294 176.579 176.870 0.005 0.000 1.073 166 L CA 1.419 56.215 54.840 -0.073 0.000 0.745 166 L CB -2.045 39.977 42.059 -0.061 0.000 0.894 166 L HN 0.148 nan 8.230 nan 0.000 0.432 167 P HA -0.083 nan 4.420 nan 0.000 0.217 167 P C 1.819 179.200 177.300 0.134 0.000 1.150 167 P CA 1.181 64.294 63.100 0.023 0.000 0.832 167 P CB 0.100 31.850 31.700 0.083 0.000 0.787 168 S N -1.123 114.727 115.700 0.249 0.000 2.365 168 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 168 S C 1.962 176.707 174.600 0.242 0.000 1.039 168 S CA 1.727 60.108 58.200 0.302 0.000 1.033 168 S CB -1.155 62.210 63.200 0.274 0.000 0.887 168 S HN 0.347 nan 8.310 nan 0.000 0.447 169 H N 1.074 120.178 119.070 0.057 0.000 2.457 169 H HA 0.055 4.611 4.556 -0.000 0.000 0.294 169 H C 2.091 177.404 175.328 -0.025 0.000 1.064 169 H CA 1.415 57.452 56.048 -0.018 0.000 1.330 169 H CB -0.046 29.570 29.762 -0.244 0.000 1.395 169 H HN 0.127 nan 8.280 nan 0.000 0.541 170 E N 0.227 120.341 120.200 -0.144 0.000 2.051 170 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 170 E C 2.063 178.540 176.600 -0.204 0.000 0.991 170 E CA 1.211 57.465 56.400 -0.243 0.000 0.799 170 E CB -0.667 28.859 29.700 -0.290 0.000 0.748 170 E HN 0.622 nan 8.360 nan 0.000 0.449 171 W N 1.110 122.364 121.300 -0.077 0.000 2.318 171 W HA -0.249 4.410 4.660 -0.000 0.000 0.313 171 W C 2.553 179.042 176.519 -0.049 0.000 1.221 171 W CA 1.372 58.688 57.345 -0.048 0.000 1.266 171 W CB -0.485 28.951 29.460 -0.039 0.000 1.150 171 W HN 0.113 nan 8.180 nan 0.000 0.496 172 A N 0.216 123.114 122.820 0.129 0.000 1.877 172 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 172 A C 1.965 179.545 177.584 -0.007 0.000 1.186 172 A CA 1.896 53.980 52.037 0.078 0.000 0.620 172 A CB -0.932 18.096 19.000 0.047 0.000 0.822 172 A HN 0.345 nan 8.150 nan 0.000 0.443 173 R N -0.146 120.243 120.500 -0.184 0.000 2.115 173 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 173 R C 1.392 177.646 176.300 -0.078 0.000 1.111 173 R CA 1.580 57.566 56.100 -0.190 0.000 0.976 173 R CB -0.170 29.921 30.300 -0.348 0.000 0.870 173 R HN 0.421 nan 8.270 nan 0.000 0.445 174 K N -0.889 119.478 120.400 -0.056 0.000 2.505 174 K HA 0.084 4.404 4.320 -0.000 0.000 0.192 174 K C 0.550 177.182 176.600 0.054 0.000 1.025 174 K CA 0.517 56.793 56.287 -0.019 0.000 1.086 174 K CB 0.632 33.093 32.500 -0.064 0.000 0.840 174 K HN 0.506 nan 8.250 nan 0.000 0.514 175 G N 0.534 109.385 108.800 0.085 0.000 2.176 175 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 175 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 175 G C 0.447 175.460 174.900 0.188 0.000 0.979 175 G CA -0.083 45.087 45.100 0.116 0.000 0.641 175 G HN 0.517 nan 8.290 nan 0.000 0.530 176 G N -2.117 106.848 108.800 0.276 0.000 2.525 176 G HA2 0.501 4.461 3.960 -0.000 0.000 0.287 176 G HA3 0.501 4.461 3.960 -0.000 0.000 0.287 176 G C 0.532 175.665 174.900 0.389 0.000 1.350 176 G CA 0.332 45.644 45.100 0.353 0.000 1.039 176 G HN 0.514 nan 8.290 nan 0.000 0.513 177 W N -1.389 119.908 121.300 -0.004 0.000 5.056 177 W HA 0.013 4.673 4.660 -0.000 0.000 0.174 177 W C -0.097 176.287 176.519 -0.225 0.000 2.712 177 W CA 0.376 57.681 57.345 -0.066 0.000 2.038 177 W CB 0.134 29.564 29.460 -0.051 0.000 1.247 177 W HN 0.605 nan 8.180 nan 0.000 0.926 178 N N 1.292 119.861 118.700 -0.218 0.000 2.725 178 N HA -0.257 4.483 4.740 -0.000 0.000 0.251 178 N C 0.393 175.564 175.510 -0.566 0.000 1.031 178 N CA 1.007 53.722 53.050 -0.557 0.000 0.720 178 N CB -1.566 36.168 38.487 -1.255 0.000 0.930 178 N HN 0.199 nan 8.380 nan 0.000 0.543 179 I N -0.363 119.958 120.570 -0.415 0.000 2.118 179 I HA -0.368 3.802 4.170 -0.000 0.000 0.241 179 I C 2.506 178.471 176.117 -0.254 0.000 1.070 179 I CA 1.931 63.017 61.300 -0.356 0.000 1.327 179 I CB -0.355 37.488 38.000 -0.262 0.000 1.034 179 I HN 0.584 nan 8.210 nan 0.000 0.405 180 A N 0.347 123.048 122.820 -0.199 0.000 1.940 180 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 180 A C 1.965 179.466 177.584 -0.139 0.000 1.176 180 A CA 2.085 54.039 52.037 -0.139 0.000 0.631 180 A CB -0.666 18.274 19.000 -0.100 0.000 0.814 180 A HN 0.458 nan 8.150 nan 0.000 0.446 181 D N -0.125 120.130 120.400 -0.242 0.000 2.084 181 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 181 D C 2.123 178.402 176.300 -0.036 0.000 0.990 181 D CA 1.697 55.582 54.000 -0.191 0.000 0.826 181 D CB -0.600 39.841 40.800 -0.598 0.000 0.971 181 D HN 0.472 nan 8.370 nan 0.000 0.453 182 C N 0.807 120.010 119.300 -0.161 0.000 2.398 182 C HA -0.130 4.330 4.460 -0.000 0.000 0.276 182 C C 2.809 177.819 174.990 0.033 0.000 1.222 182 C CA 1.251 60.284 59.018 0.025 0.000 1.746 182 C CB -0.965 26.735 27.740 -0.066 0.000 2.039 182 C HN 0.359 nan 8.230 nan 0.000 0.470 183 V N -0.091 119.794 119.914 -0.048 0.000 3.621 183 V HA 0.153 4.273 4.120 -0.000 0.000 0.285 183 V C 1.850 177.885 176.094 -0.099 0.000 1.346 183 V CA 1.314 63.569 62.300 -0.076 0.000 1.104 183 V CB -0.734 31.022 31.823 -0.112 0.000 0.913 183 V HN 0.535 nan 8.190 nan 0.000 0.432 184 S N -0.223 115.458 115.700 -0.032 0.000 2.555 184 S HA -0.069 4.401 4.470 -0.000 0.000 0.230 184 S C 1.381 175.979 174.600 -0.003 0.000 0.978 184 S CA 1.326 59.509 58.200 -0.029 0.000 0.934 184 S CB -0.814 62.401 63.200 0.024 0.000 0.766 184 S HN 0.829 nan 8.310 nan 0.000 0.533 185 H N 0.748 119.773 119.070 -0.075 0.000 2.475 185 H HA 0.678 5.234 4.556 -0.000 0.000 0.276 185 H C -0.005 175.218 175.328 -0.174 0.000 1.126 185 H CA 0.081 56.074 56.048 -0.091 0.000 1.023 185 H CB 0.111 29.864 29.762 -0.014 0.000 1.669 185 H HN 0.483 nan 8.280 nan 0.000 0.573 186 A N 0.831 123.441 122.820 -0.350 0.000 2.331 186 A HA 0.577 4.897 4.320 -0.000 0.000 0.320 186 A C -1.606 175.634 177.584 -0.574 0.000 1.138 186 A CA -0.445 51.426 52.037 -0.276 0.000 0.790 186 A CB 0.571 19.502 19.000 -0.114 0.000 1.206 186 A HN 0.384 nan 8.150 nan 0.000 0.470 187 Y N 0.473 120.755 120.300 -0.030 0.000 2.570 187 Y HA 0.420 4.970 4.550 -0.000 0.000 0.345 187 Y C -0.239 175.625 175.900 -0.059 0.000 1.014 187 Y CA -0.902 57.172 58.100 -0.043 0.000 1.063 187 Y CB 1.666 40.103 38.460 -0.038 0.000 1.272 187 Y HN 0.608 nan 8.280 nan 0.000 0.477 188 D N 1.251 121.718 120.400 0.112 0.000 2.341 188 D HA 0.063 4.703 4.640 -0.000 0.000 0.245 188 D C 0.819 177.133 176.300 0.022 0.000 1.106 188 D CA -0.249 53.778 54.000 0.044 0.000 0.905 188 D CB 1.554 42.375 40.800 0.034 0.000 1.202 188 D HN 0.452 nan 8.370 nan 0.000 0.426 189 L N 1.513 122.723 121.223 -0.022 0.000 2.083 189 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 189 L C 0.845 177.698 176.870 -0.029 0.000 1.083 189 L CA 1.357 56.159 54.840 -0.063 0.000 0.752 189 L CB -0.554 41.428 42.059 -0.127 0.000 0.899 189 L HN 0.527 nan 8.230 nan 0.000 0.433 190 E N 0.070 120.282 120.200 0.019 0.000 2.900 190 E HA 0.003 4.353 4.350 -0.000 0.000 0.259 190 E C 1.090 177.638 176.600 -0.086 0.000 0.918 190 E CA 0.628 57.025 56.400 -0.005 0.000 0.960 190 E CB 0.066 29.767 29.700 0.002 0.000 0.908 190 E HN 0.514 nan 8.360 nan 0.000 0.511 191 A N 3.617 126.329 122.820 -0.182 0.000 2.945 191 A HA -0.274 4.046 4.320 -0.000 0.000 0.263 191 A C 0.612 177.931 177.584 -0.442 0.000 1.293 191 A CA 1.486 53.278 52.037 -0.409 0.000 0.944 191 A CB -2.006 16.839 19.000 -0.259 0.000 1.093 191 A HN 0.705 nan 8.150 nan 0.000 0.786 192 M N 0.425 119.875 119.600 -0.251 0.000 2.240 192 M HA 0.144 4.624 4.480 -0.000 0.000 0.317 192 M C 0.604 176.769 176.300 -0.225 0.000 1.087 192 M CA 0.398 55.594 55.300 -0.173 0.000 1.176 192 M CB 0.141 32.690 32.600 -0.086 0.000 1.439 192 M HN 0.399 nan 8.290 nan 0.000 0.452 193 H N 1.454 120.537 119.070 0.022 0.000 2.594 193 H HA 0.357 4.913 4.556 -0.001 0.000 0.304 193 H C -1.102 174.223 175.328 -0.005 0.000 1.068 193 H CA -0.243 55.850 56.048 0.074 0.000 1.308 193 H CB 0.588 30.346 29.762 -0.005 0.000 1.409 193 H HN 0.275 nan 8.280 nan 0.000 0.460 194 V N 3.375 123.387 119.914 0.164 0.000 2.409 194 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 194 V C 0.724 176.906 176.094 0.146 0.000 1.020 194 V CA -0.858 61.503 62.300 0.102 0.000 0.848 194 V CB 1.814 33.676 31.823 0.065 0.000 0.990 194 V HN 0.870 nan 8.190 nan 0.000 0.430 195 G N 1.731 110.575 108.800 0.073 0.000 2.388 195 G HA2 0.584 4.544 3.960 -0.000 0.000 0.330 195 G HA3 0.584 4.544 3.960 -0.000 0.000 0.330 195 G C -0.639 174.345 174.900 0.140 0.000 1.142 195 G CA -0.437 44.732 45.100 0.115 0.000 0.908 195 G HN 0.598 nan 8.290 nan 0.000 0.473 196 T N 0.364 115.037 114.554 0.199 0.000 2.829 196 T HA 0.466 4.816 4.350 -0.000 0.000 0.280 196 T C -0.453 174.367 174.700 0.200 0.000 0.999 196 T CA -0.380 61.830 62.100 0.185 0.000 0.983 196 T CB 1.257 70.226 68.868 0.168 0.000 0.968 196 T HN 0.309 nan 8.240 nan 0.000 0.446 197 V N 4.659 124.676 119.914 0.172 0.000 2.348 197 V HA 0.722 4.842 4.120 -0.000 0.000 0.270 197 V C 0.487 176.676 176.094 0.158 0.000 1.037 197 V CA -0.009 62.384 62.300 0.154 0.000 0.872 197 V CB -0.331 31.594 31.823 0.170 0.000 1.002 197 V HN 1.449 nan 8.190 nan 0.000 0.464 198 A N 4.552 127.484 122.820 0.186 0.000 2.435 198 A HA 0.302 4.622 4.320 -0.000 0.000 0.686 198 A C 0.204 177.919 177.584 0.217 0.000 0.138 198 A CA 0.045 52.203 52.037 0.201 0.000 0.024 198 A CB -1.121 17.965 19.000 0.143 0.000 3.974 198 A HN 2.281 nan 8.150 nan 0.000 0.548 199 A N 2.949 125.913 122.820 0.239 0.000 3.201 199 A HA 0.686 5.006 4.320 -0.000 0.000 0.312 199 A C 1.181 178.827 177.584 0.103 0.000 1.011 199 A CA 1.011 53.132 52.037 0.139 0.000 0.987 199 A CB -0.695 18.329 19.000 0.040 0.000 1.060 199 A HN 2.562 nan 8.150 nan 0.000 0.505 200 G N -0.010 108.844 108.800 0.090 0.000 2.447 200 G HA2 0.189 4.149 3.960 -0.000 0.000 0.269 200 G HA3 0.189 4.149 3.960 -0.000 0.000 0.269 200 G C 0.962 175.873 174.900 0.018 0.000 1.455 200 G CA -0.319 44.809 45.100 0.048 0.000 1.061 200 G HN 0.544 nan 8.290 nan 0.000 0.545 201 R N -1.312 119.156 120.500 -0.053 0.000 2.103 201 R HA -0.081 4.259 4.340 -0.000 0.000 0.242 201 R C 2.605 178.897 176.300 -0.012 0.000 1.142 201 R CA 1.499 57.538 56.100 -0.102 0.000 0.960 201 R CB -0.358 29.681 30.300 -0.435 0.000 0.858 201 R HN 0.522 nan 8.270 nan 0.000 0.439 202 I N -0.859 119.703 120.570 -0.013 0.000 2.162 202 I HA -0.149 4.021 4.170 -0.000 0.000 0.238 202 I C 2.533 178.685 176.117 0.059 0.000 1.076 202 I CA 1.449 62.769 61.300 0.034 0.000 1.353 202 I CB -0.708 37.313 38.000 0.035 0.000 1.063 202 I HN 0.324 nan 8.210 nan 0.000 0.408 203 G N 1.094 109.930 108.800 0.060 0.000 2.446 203 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 203 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 203 G C 1.677 176.611 174.900 0.057 0.000 1.168 203 G CA 0.776 45.919 45.100 0.073 0.000 0.771 203 G HN 0.263 nan 8.290 nan 0.000 0.551 204 L N 1.157 122.408 121.223 0.048 0.000 2.093 204 L HA 0.246 4.585 4.340 -0.000 0.000 0.208 204 L C 2.998 179.905 176.870 0.060 0.000 1.085 204 L CA 2.012 56.873 54.840 0.034 0.000 0.755 204 L CB -0.504 41.577 42.059 0.037 0.000 0.904 204 L HN 0.215 nan 8.230 nan 0.000 0.435 205 A N -1.277 121.593 122.820 0.085 0.000 1.969 205 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 205 A C 2.236 179.872 177.584 0.086 0.000 1.169 205 A CA 1.739 53.838 52.037 0.102 0.000 0.635 205 A CB -0.919 18.161 19.000 0.134 0.000 0.810 205 A HN 0.297 nan 8.150 nan 0.000 0.445 206 V N 0.137 120.095 119.914 0.074 0.000 2.270 206 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 206 V C 2.554 178.687 176.094 0.064 0.000 1.043 206 V CA 1.959 64.297 62.300 0.064 0.000 1.014 206 V CB -0.787 31.070 31.823 0.056 0.000 0.645 206 V HN 0.593 nan 8.190 nan 0.000 0.447 207 L N -0.443 120.817 121.223 0.061 0.000 2.081 207 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 207 L C 2.738 179.649 176.870 0.070 0.000 1.080 207 L CA 1.783 56.661 54.840 0.062 0.000 0.754 207 L CB -0.686 41.390 42.059 0.030 0.000 0.893 207 L HN 0.260 nan 8.230 nan 0.000 0.433 208 R N -0.335 120.205 120.500 0.066 0.000 2.115 208 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 208 R C 2.433 178.790 176.300 0.094 0.000 1.111 208 R CA 1.051 57.193 56.100 0.071 0.000 0.976 208 R CB -0.172 30.168 30.300 0.066 0.000 0.870 208 R HN 0.368 nan 8.270 nan 0.000 0.445 209 R N 0.325 120.890 120.500 0.109 0.000 2.093 209 R HA 0.052 4.392 4.340 -0.000 0.000 0.224 209 R C 2.311 178.762 176.300 0.252 0.000 1.101 209 R CA 0.673 56.866 56.100 0.155 0.000 0.979 209 R CB -0.177 30.201 30.300 0.131 0.000 0.877 209 R HN 0.127 nan 8.270 nan 0.000 0.441 210 L N 0.396 121.724 121.223 0.176 0.000 2.012 210 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 210 L C 2.652 179.689 176.870 0.278 0.000 1.073 210 L CA 1.348 56.311 54.840 0.206 0.000 0.748 210 L CB -0.781 41.327 42.059 0.081 0.000 0.891 210 L HN 0.259 nan 8.230 nan 0.000 0.431 211 A N 0.934 123.853 122.820 0.165 0.000 1.894 211 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 211 A C -0.132 177.500 177.584 0.081 0.000 1.237 211 A CA 2.559 54.663 52.037 0.110 0.000 0.660 211 A CB -2.221 16.822 19.000 0.073 0.000 0.835 211 A HN 0.384 nan 8.150 nan 0.000 0.461 212 P HA -0.011 nan 4.420 nan 0.000 0.242 212 P C 0.390 177.557 177.300 -0.222 0.000 1.197 212 P CA 0.504 63.541 63.100 -0.104 0.000 0.765 212 P CB -0.290 31.306 31.700 -0.174 0.000 0.936 213 F N 0.537 120.469 119.950 -0.030 0.000 2.797 213 F HA 0.092 4.619 4.527 0.000 0.000 0.302 213 F C 0.704 176.464 175.800 -0.067 0.000 1.130 213 F CA 0.263 58.234 58.000 -0.048 0.000 1.387 213 F CB -0.551 38.417 39.000 -0.054 0.000 1.107 213 F HN -0.124 nan 8.300 nan 0.000 0.577 214 D N 0.498 120.927 120.400 0.048 0.000 2.751 214 D HA -0.148 4.491 4.640 -0.000 0.000 0.233 214 D C 0.122 176.372 176.300 -0.083 0.000 1.149 214 D CA 0.834 54.828 54.000 -0.011 0.000 0.682 214 D CB -1.594 39.187 40.800 -0.033 0.000 1.068 214 D HN 0.206 nan 8.370 nan 0.000 0.429 215 V N -2.383 117.506 119.914 -0.042 0.000 3.336 215 V HA 0.394 4.514 4.120 -0.000 0.000 0.304 215 V C 0.684 176.684 176.094 -0.157 0.000 1.073 215 V CA -0.305 61.898 62.300 -0.161 0.000 1.074 215 V CB 1.062 32.863 31.823 -0.038 0.000 1.161 215 V HN 0.203 nan 8.190 nan 0.000 0.460 216 H N 1.334 120.400 119.070 -0.006 0.000 2.519 216 H HA 0.603 5.159 4.556 -0.000 0.000 0.316 216 H C -0.561 174.950 175.328 0.304 0.000 1.065 216 H CA -0.581 55.518 56.048 0.086 0.000 1.264 216 H CB 1.292 31.045 29.762 -0.016 0.000 1.413 216 H HN 0.518 nan 8.280 nan 0.000 0.465 217 L N 4.918 126.360 121.223 0.364 0.000 2.275 217 L HA 0.355 4.695 4.340 -0.000 0.000 0.288 217 L C 0.070 177.156 176.870 0.360 0.000 1.046 217 L CA -0.377 54.672 54.840 0.349 0.000 0.805 217 L CB 0.673 42.858 42.059 0.210 0.000 1.193 217 L HN 0.683 nan 8.230 nan 0.000 0.426 218 H N 2.787 122.038 119.070 0.301 0.000 2.834 218 H HA 0.611 5.167 4.556 0.000 0.000 0.369 218 H C -1.441 174.138 175.328 0.419 0.000 1.174 218 H CA -0.650 55.624 56.048 0.376 0.000 1.165 218 H CB 2.818 32.720 29.762 0.233 0.000 1.820 218 H HN 0.535 nan 8.280 nan 0.000 0.558 219 Y N -1.578 118.921 120.300 0.332 0.000 2.677 219 Y HA 0.477 5.027 4.550 -0.001 0.000 0.334 219 Y C -1.545 174.386 175.900 0.052 0.000 1.196 219 Y CA -0.881 57.331 58.100 0.186 0.000 1.059 219 Y CB 1.542 40.130 38.460 0.213 0.000 1.315 219 Y HN 0.628 nan 8.280 nan 0.000 0.455 220 T N 1.674 116.153 114.554 -0.126 0.000 2.903 220 T HA 0.616 4.966 4.350 -0.000 0.000 0.299 220 T C -2.231 172.475 174.700 0.010 0.000 1.093 220 T CA -0.223 61.614 62.100 -0.438 0.000 1.002 220 T CB 1.681 70.284 68.868 -0.442 0.000 1.127 220 T HN 0.899 nan 8.240 nan 0.000 0.488 221 D N 0.420 120.883 120.400 0.105 0.000 2.622 221 D HA 0.359 4.998 4.640 -0.000 0.000 0.255 221 D C 0.847 177.315 176.300 0.280 0.000 1.246 221 D CA -0.575 53.608 54.000 0.304 0.000 0.795 221 D CB 1.799 42.906 40.800 0.512 0.000 1.369 221 D HN 0.370 nan 8.370 nan 0.000 0.425 222 R N 0.083 120.690 120.500 0.177 0.000 2.083 222 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 222 R C 0.581 176.873 176.300 -0.012 0.000 1.137 222 R CA 1.281 57.422 56.100 0.069 0.000 0.951 222 R CB -0.386 29.947 30.300 0.054 0.000 0.851 222 R HN 0.430 nan 8.270 nan 0.000 0.434 223 H N 0.195 119.369 119.070 0.175 0.000 2.690 223 H HA 0.351 4.907 4.556 -0.000 0.000 0.368 223 H C -0.006 175.371 175.328 0.083 0.000 1.150 223 H CA -0.720 55.384 56.048 0.092 0.000 1.174 223 H CB 1.601 31.384 29.762 0.035 0.000 1.684 223 H HN -0.038 nan 8.280 nan 0.000 0.538 224 R N 1.816 122.330 120.500 0.023 0.000 2.679 224 R HA 0.225 4.565 4.340 -0.000 0.000 0.269 224 R C 0.153 176.493 176.300 0.067 0.000 1.076 224 R CA -0.634 55.403 56.100 -0.106 0.000 1.160 224 R CB 0.840 30.768 30.300 -0.619 0.000 1.054 224 R HN 0.294 nan 8.270 nan 0.000 0.507 225 L N 1.861 123.173 121.223 0.150 0.000 2.472 225 L HA 0.182 4.522 4.340 -0.000 0.000 0.260 225 L C -1.821 175.051 176.870 0.004 0.000 1.209 225 L CA -1.764 53.109 54.840 0.055 0.000 0.817 225 L CB 0.020 42.074 42.059 -0.009 0.000 1.106 225 L HN 0.314 nan 8.230 nan 0.000 0.479 226 P HA -0.071 nan 4.420 nan 0.000 0.261 226 P C 0.364 177.657 177.300 -0.013 0.000 1.183 226 P CA 0.188 63.278 63.100 -0.017 0.000 0.761 226 P CB 0.420 32.115 31.700 -0.008 0.000 0.785 227 E N 2.552 122.738 120.200 -0.023 0.000 2.284 227 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 227 E C 1.406 178.005 176.600 -0.001 0.000 1.008 227 E CA 1.745 58.138 56.400 -0.013 0.000 0.829 227 E CB 0.067 29.752 29.700 -0.026 0.000 0.744 227 E HN 0.537 nan 8.360 nan 0.000 0.491 228 S N -0.866 114.832 115.700 -0.003 0.000 2.428 228 S HA -0.064 4.406 4.470 -0.000 0.000 0.230 228 S C 1.987 176.590 174.600 0.006 0.000 1.014 228 S CA 0.903 59.104 58.200 0.001 0.000 0.957 228 S CB 0.048 63.248 63.200 -0.000 0.000 0.784 228 S HN 0.127 nan 8.310 nan 0.000 0.499 229 V N 2.006 121.922 119.914 0.003 0.000 2.379 229 V HA -0.047 4.073 4.120 -0.000 0.000 0.243 229 V C 2.738 178.832 176.094 -0.000 0.000 1.035 229 V CA 1.686 63.986 62.300 -0.000 0.000 1.035 229 V CB -0.728 31.091 31.823 -0.007 0.000 0.673 229 V HN 0.497 nan 8.190 nan 0.000 0.457 230 E N 0.268 120.473 120.200 0.008 0.000 2.114 230 E HA -0.307 4.043 4.350 -0.000 0.000 0.199 230 E C 2.253 178.879 176.600 0.042 0.000 1.008 230 E CA 1.677 58.102 56.400 0.042 0.000 0.810 230 E CB -0.153 29.597 29.700 0.083 0.000 0.739 230 E HN 0.588 nan 8.360 nan 0.000 0.456 231 K N 0.546 120.963 120.400 0.028 0.000 2.031 231 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 231 K C 2.145 178.759 176.600 0.024 0.000 1.049 231 K CA 1.342 57.644 56.287 0.025 0.000 0.939 231 K CB -0.165 32.344 32.500 0.016 0.000 0.717 231 K HN 0.257 nan 8.250 nan 0.000 0.438 232 E N 1.206 121.417 120.200 0.019 0.000 2.338 232 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 232 E C 1.416 178.032 176.600 0.025 0.000 1.007 232 E CA 0.946 57.358 56.400 0.020 0.000 0.849 232 E CB -0.079 29.631 29.700 0.016 0.000 0.774 232 E HN 0.329 nan 8.360 nan 0.000 0.506 233 L N -0.120 121.120 121.223 0.029 0.000 2.858 233 L HA 0.242 4.582 4.340 -0.000 0.000 0.251 233 L C -0.358 176.546 176.870 0.057 0.000 1.149 233 L CA -0.368 54.495 54.840 0.039 0.000 0.955 233 L CB -0.158 41.918 42.059 0.028 0.000 1.289 233 L HN -0.042 nan 8.230 nan 0.000 0.542 234 N N 0.896 119.629 118.700 0.055 0.000 2.756 234 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 234 N C -0.512 175.047 175.510 0.081 0.000 1.062 234 N CA 0.423 53.511 53.050 0.063 0.000 0.696 234 N CB -1.229 37.301 38.487 0.071 0.000 0.946 234 N HN 0.228 nan 8.380 nan 0.000 0.548 235 L N -0.149 121.138 121.223 0.105 0.000 2.417 235 L HA 0.324 4.663 4.340 -0.000 0.000 0.268 235 L C 0.806 177.782 176.870 0.175 0.000 1.158 235 L CA 0.049 54.997 54.840 0.180 0.000 0.819 235 L CB 0.908 43.105 42.059 0.229 0.000 1.112 235 L HN 0.099 nan 8.230 nan 0.000 0.458 236 T N 1.973 116.607 114.554 0.134 0.000 2.758 236 T HA 0.184 4.534 4.350 -0.000 0.000 0.285 236 T C -0.528 174.226 174.700 0.090 0.000 0.981 236 T CA -0.343 61.745 62.100 -0.020 0.000 0.965 236 T CB 0.807 69.470 68.868 -0.341 0.000 0.927 236 T HN 0.462 nan 8.240 nan 0.000 0.448 237 W N 5.703 126.885 121.300 -0.198 0.000 2.316 237 W HA 0.319 4.978 4.660 -0.001 0.000 0.321 237 W C -1.075 175.147 176.519 -0.495 0.000 1.203 237 W CA -0.395 56.738 57.345 -0.353 0.000 1.214 237 W CB 0.522 29.844 29.460 -0.230 0.000 1.169 237 W HN 0.616 nan 8.180 nan 0.000 0.561 238 H N 4.081 122.358 119.070 -1.322 0.000 2.667 238 H HA 0.305 4.862 4.556 0.000 0.000 0.353 238 H C 0.542 174.980 175.328 -1.484 0.000 1.072 238 H CA 0.050 55.468 56.048 -1.050 0.000 1.214 238 H CB 2.158 31.571 29.762 -0.582 0.000 1.600 238 H HN 0.583 nan 8.280 nan 0.000 0.527 239 A N 2.834 125.160 122.820 -0.823 0.000 1.970 239 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 239 A C 1.229 178.581 177.584 -0.387 0.000 1.170 239 A CA 1.450 53.174 52.037 -0.522 0.000 0.645 239 A CB -0.082 18.842 19.000 -0.126 0.000 0.816 239 A HN 0.676 nan 8.150 nan 0.000 0.447 240 T N -4.899 109.446 114.554 -0.347 0.000 2.942 240 T HA 0.557 4.906 4.350 -0.000 0.000 0.289 240 T C 0.638 175.098 174.700 -0.401 0.000 1.044 240 T CA -0.669 61.254 62.100 -0.296 0.000 1.023 240 T CB 1.656 70.398 68.868 -0.210 0.000 1.123 240 T HN 0.222 nan 8.240 nan 0.000 0.512 241 R N 0.374 120.620 120.500 -0.423 0.000 2.073 241 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 241 R C 2.227 177.883 176.300 -1.074 0.000 1.134 241 R CA 1.854 57.524 56.100 -0.718 0.000 0.952 241 R CB -0.225 29.726 30.300 -0.582 0.000 0.850 241 R HN 0.763 nan 8.270 nan 0.000 0.433 242 E N -0.045 119.758 120.200 -0.662 0.000 2.409 242 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 242 E C 0.991 177.379 176.600 -0.354 0.000 1.024 242 E CA 0.894 57.010 56.400 -0.474 0.000 0.861 242 E CB 0.062 29.642 29.700 -0.201 0.000 0.788 242 E HN 0.312 nan 8.360 nan 0.000 0.521 243 D N 0.452 120.643 120.400 -0.348 0.000 2.183 243 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 243 D C 1.938 178.070 176.300 -0.279 0.000 0.962 243 D CA 0.558 54.425 54.000 -0.222 0.000 0.849 243 D CB 0.149 40.864 40.800 -0.141 0.000 0.978 243 D HN 0.014 nan 8.370 nan 0.000 0.488 244 M N -0.765 118.523 119.600 -0.520 0.000 2.132 244 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 244 M C 1.399 177.379 176.300 -0.534 0.000 1.065 244 M CA 1.256 56.057 55.300 -0.833 0.000 1.122 244 M CB -0.134 32.000 32.600 -0.776 0.000 1.365 244 M HN 0.081 nan 8.290 nan 0.000 0.411 245 Y N 0.003 119.996 120.300 -0.511 0.000 2.165 245 Y HA -0.110 4.440 4.550 -0.000 0.000 0.286 245 Y C -0.523 175.042 175.900 -0.559 0.000 1.155 245 Y CA 0.954 58.647 58.100 -0.679 0.000 1.164 245 Y CB -2.667 35.201 38.460 -0.987 0.000 0.978 245 Y HN 0.302 nan 8.280 nan 0.000 0.513 246 P HA -0.156 nan 4.420 nan 0.000 0.218 246 P C 1.598 178.782 177.300 -0.192 0.000 1.148 246 P CA 2.051 65.044 63.100 -0.179 0.000 0.822 246 P CB -0.086 31.535 31.700 -0.131 0.000 0.784 247 V N -4.875 114.881 119.914 -0.263 0.000 3.444 247 V HA 0.260 4.380 4.120 -0.000 0.000 0.308 247 V C 0.071 175.907 176.094 -0.430 0.000 1.371 247 V CA -0.265 61.836 62.300 -0.332 0.000 1.141 247 V CB -1.238 30.401 31.823 -0.307 0.000 1.037 247 V HN -0.092 nan 8.190 nan 0.000 0.433 248 C N 1.807 120.916 119.300 -0.318 0.000 2.303 248 C HA 0.514 4.974 4.460 -0.000 0.000 0.326 248 C C 1.348 176.297 174.990 -0.068 0.000 1.285 248 C CA -0.376 58.506 59.018 -0.227 0.000 1.675 248 C CB 1.017 28.619 27.740 -0.230 0.000 2.289 248 C HN 0.574 nan 8.230 nan 0.000 0.512 249 D N 1.093 121.514 120.400 0.034 0.000 2.277 249 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 249 D C 0.200 176.589 176.300 0.148 0.000 0.962 249 D CA 1.193 55.240 54.000 0.078 0.000 0.865 249 D CB 0.372 41.224 40.800 0.088 0.000 0.939 249 D HN 0.356 nan 8.370 nan 0.000 0.510 250 V N 1.005 120.977 119.914 0.097 0.000 2.711 250 V HA 0.233 4.352 4.120 -0.000 0.000 0.304 250 V C -0.472 175.661 176.094 0.065 0.000 1.097 250 V CA -0.856 61.511 62.300 0.112 0.000 0.906 250 V CB 2.853 34.702 31.823 0.043 0.000 1.015 250 V HN -0.305 nan 8.190 nan 0.000 0.427 251 V N 3.033 122.999 119.914 0.086 0.000 2.448 251 V HA 0.623 4.743 4.120 -0.000 0.000 0.295 251 V C 0.176 176.306 176.094 0.060 0.000 1.025 251 V CA -0.330 62.020 62.300 0.082 0.000 0.859 251 V CB 1.924 33.811 31.823 0.106 0.000 0.988 251 V HN 0.929 nan 8.190 nan 0.000 0.431 252 T N 6.356 120.948 114.554 0.063 0.000 2.824 252 T HA 0.731 5.081 4.350 -0.000 0.000 0.280 252 T C -0.787 173.959 174.700 0.076 0.000 0.995 252 T CA -0.367 61.756 62.100 0.039 0.000 1.009 252 T CB 0.592 69.477 68.868 0.029 0.000 0.955 252 T HN 0.451 nan 8.240 nan 0.000 0.452 253 L N 5.162 126.421 121.223 0.060 0.000 2.329 253 L HA 0.586 4.926 4.340 -0.000 0.000 0.279 253 L C 0.646 177.566 176.870 0.084 0.000 1.014 253 L CA -0.844 54.052 54.840 0.093 0.000 0.814 253 L CB 1.520 43.638 42.059 0.100 0.000 1.257 253 L HN 0.689 nan 8.230 nan 0.000 0.424 254 N N 0.868 119.626 118.700 0.097 0.000 2.387 254 N HA 0.136 4.876 4.740 -0.000 0.000 0.259 254 N C -0.530 175.031 175.510 0.085 0.000 1.369 254 N CA -0.238 52.864 53.050 0.085 0.000 0.867 254 N CB 0.711 39.249 38.487 0.084 0.000 1.341 254 N HN 0.432 nan 8.380 nan 0.000 0.495 255 C N 2.883 122.238 119.300 0.092 0.000 2.689 255 C HA 0.281 4.741 4.460 -0.000 0.000 0.409 255 C C -1.416 173.610 174.990 0.060 0.000 1.293 255 C CA -0.539 58.532 59.018 0.088 0.000 2.136 255 C CB 0.712 28.511 27.740 0.099 0.000 2.719 255 C HN 0.333 nan 8.230 nan 0.000 0.644 256 P HA 0.237 nan 4.420 nan 0.000 0.281 256 P C -1.035 176.205 177.300 -0.099 0.000 1.249 256 P CA -0.455 62.635 63.100 -0.017 0.000 0.810 256 P CB 0.780 32.509 31.700 0.049 0.000 1.008 257 L N 3.907 124.990 121.223 -0.233 0.000 2.342 257 L HA 0.260 4.600 4.340 -0.000 0.000 0.285 257 L C -0.552 176.007 176.870 -0.518 0.000 1.095 257 L CA 0.179 54.870 54.840 -0.248 0.000 0.843 257 L CB -1.078 40.879 42.059 -0.169 0.000 1.201 257 L HN 0.370 nan 8.230 nan 0.000 0.445 258 H N 4.516 123.580 119.070 -0.010 0.000 2.821 258 H HA 0.475 5.031 4.556 -0.000 0.000 0.373 258 H C -2.343 172.964 175.328 -0.035 0.000 1.165 258 H CA -1.992 54.043 56.048 -0.021 0.000 1.154 258 H CB 1.280 31.038 29.762 -0.008 0.000 1.765 258 H HN 0.418 nan 8.280 nan 0.000 0.549 259 P HA -0.079 nan 4.420 nan 0.000 0.257 259 P C 0.127 177.445 177.300 0.031 0.000 1.269 259 P CA 0.989 64.096 63.100 0.011 0.000 1.122 259 P CB 0.622 32.319 31.700 -0.005 0.000 1.285 260 E N 1.653 121.872 120.200 0.031 0.000 1.416 260 E HA -0.093 4.256 4.350 -0.000 0.000 0.227 260 E C 0.822 177.455 176.600 0.055 0.000 1.060 260 E CA 0.951 57.374 56.400 0.040 0.000 1.299 260 E CB -0.904 28.822 29.700 0.044 0.000 4.485 260 E HN 0.401 nan 8.360 nan 0.000 0.757 261 T N -0.288 114.309 114.554 0.072 0.000 3.107 261 T HA 0.250 4.600 4.350 -0.000 0.000 0.249 261 T C 0.673 175.408 174.700 0.059 0.000 1.096 261 T CA 0.223 62.370 62.100 0.079 0.000 1.012 261 T CB 0.233 69.157 68.868 0.092 0.000 0.977 261 T HN 0.133 nan 8.240 nan 0.000 0.527 262 E N 1.327 121.536 120.200 0.015 0.000 2.316 262 E HA 0.040 4.390 4.350 -0.000 0.000 0.275 262 E C -0.319 176.311 176.600 0.049 0.000 1.029 262 E CA -0.458 55.917 56.400 -0.041 0.000 0.871 262 E CB 0.099 29.693 29.700 -0.177 0.000 1.022 262 E HN 0.385 nan 8.360 nan 0.000 0.418 263 H N 2.165 121.216 119.070 -0.031 0.000 2.690 263 H HA -0.233 4.323 4.556 -0.000 0.000 0.309 263 H C 0.982 176.325 175.328 0.025 0.000 1.138 263 H CA 1.373 57.417 56.048 -0.006 0.000 1.142 263 H CB -1.939 27.808 29.762 -0.025 0.000 1.410 263 H HN 0.714 nan 8.280 nan 0.000 0.409 264 M N -2.570 117.125 119.600 0.159 0.000 2.476 264 M HA 0.044 4.524 4.480 -0.000 0.000 0.262 264 M C 0.117 176.503 176.300 0.145 0.000 1.079 264 M CA 1.351 56.737 55.300 0.144 0.000 1.104 264 M CB 0.570 33.259 32.600 0.149 0.000 1.409 264 M HN -0.000 nan 8.290 nan 0.000 0.467 265 I N 3.428 124.054 120.570 0.094 0.000 2.330 265 I HA 0.384 4.554 4.170 -0.000 0.000 0.286 265 I C -0.920 175.169 176.117 -0.048 0.000 1.025 265 I CA -0.663 60.640 61.300 0.004 0.000 1.197 265 I CB -0.018 37.922 38.000 -0.099 0.000 1.358 265 I HN 0.429 nan 8.210 nan 0.000 0.467 266 N N 2.825 121.503 118.700 -0.036 0.000 2.902 266 N HA 0.339 5.079 4.740 -0.000 0.000 0.268 266 N C 0.017 175.499 175.510 -0.047 0.000 1.450 266 N CA -0.744 52.277 53.050 -0.048 0.000 0.819 266 N CB 0.572 39.059 38.487 -0.001 0.000 1.540 266 N HN 0.159 nan 8.380 nan 0.000 0.545 267 D N -0.453 119.923 120.400 -0.040 0.000 2.182 267 D HA -0.138 4.501 4.640 -0.000 0.000 0.201 267 D C 1.069 177.364 176.300 -0.009 0.000 0.986 267 D CA 1.249 55.228 54.000 -0.034 0.000 0.847 267 D CB 0.203 40.988 40.800 -0.026 0.000 0.942 267 D HN 0.507 nan 8.370 nan 0.000 0.467 268 E N 0.078 120.284 120.200 0.011 0.000 2.001 268 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 268 E C 2.409 179.046 176.600 0.061 0.000 0.994 268 E CA 1.817 58.236 56.400 0.032 0.000 0.815 268 E CB -0.411 29.312 29.700 0.037 0.000 0.770 268 E HN 0.447 nan 8.360 nan 0.000 0.453 269 T N 0.001 114.606 114.554 0.086 0.000 2.929 269 T HA -0.075 4.275 4.350 -0.000 0.000 0.271 269 T C 2.116 176.956 174.700 0.233 0.000 1.085 269 T CA 0.602 62.804 62.100 0.170 0.000 1.125 269 T CB -0.394 68.606 68.868 0.219 0.000 0.874 269 T HN 0.033 nan 8.240 nan 0.000 0.494 270 L N 1.284 122.556 121.223 0.081 0.000 2.353 270 L HA -0.020 4.320 4.340 -0.000 0.000 0.220 270 L C 2.902 179.846 176.870 0.124 0.000 1.133 270 L CA 1.073 55.915 54.840 0.004 0.000 0.798 270 L CB -0.518 41.432 42.059 -0.183 0.000 0.922 270 L HN 0.378 nan 8.230 nan 0.000 0.445 271 K N 0.901 121.365 120.400 0.107 0.000 2.442 271 K HA -0.151 4.169 4.320 -0.000 0.000 0.198 271 K C 1.595 178.268 176.600 0.121 0.000 1.042 271 K CA 1.347 57.688 56.287 0.090 0.000 0.958 271 K CB -0.089 32.443 32.500 0.053 0.000 0.766 271 K HN 0.396 nan 8.250 nan 0.000 0.474 272 L N 0.400 121.744 121.223 0.202 0.000 2.509 272 L HA 0.173 4.513 4.340 -0.000 0.000 0.222 272 L C 0.241 177.140 176.870 0.048 0.000 1.123 272 L CA -0.148 54.764 54.840 0.120 0.000 0.856 272 L CB 0.038 42.190 42.059 0.155 0.000 0.985 272 L HN -0.056 nan 8.230 nan 0.000 0.456 273 F N 0.662 120.591 119.950 -0.035 0.000 2.394 273 F HA 0.229 4.756 4.527 0.000 0.000 0.340 273 F C 0.911 176.665 175.800 -0.077 0.000 1.105 273 F CA -0.926 57.027 58.000 -0.078 0.000 1.124 273 F CB 0.449 39.363 39.000 -0.143 0.000 1.145 273 F HN -0.220 nan 8.300 nan 0.000 0.505 274 K N 2.488 122.909 120.400 0.034 0.000 2.561 274 K HA -0.061 4.259 4.320 -0.000 0.000 0.280 274 K C 0.560 177.154 176.600 -0.010 0.000 0.975 274 K CA 0.076 56.358 56.287 -0.008 0.000 1.024 274 K CB 0.371 32.845 32.500 -0.044 0.000 0.883 274 K HN 0.560 nan 8.250 nan 0.000 0.496 275 R N 1.127 121.605 120.500 -0.037 0.000 2.484 275 R HA -0.052 4.288 4.340 -0.000 0.000 0.293 275 R C 0.573 176.797 176.300 -0.127 0.000 1.023 275 R CA 1.269 57.330 56.100 -0.064 0.000 1.037 275 R CB -0.047 30.221 30.300 -0.054 0.000 0.951 275 R HN 0.944 nan 8.270 nan 0.000 0.418 276 G N 2.332 111.027 108.800 -0.174 0.000 2.176 276 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 276 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 276 G C 0.117 174.739 174.900 -0.464 0.000 1.024 276 G CA 0.186 45.095 45.100 -0.317 0.000 0.755 276 G HN 0.908 nan 8.290 nan 0.000 0.507 277 A N -0.722 121.928 122.820 -0.283 0.000 2.425 277 A HA 0.668 4.988 4.320 -0.000 0.000 0.242 277 A C -0.071 177.293 177.584 -0.366 0.000 1.077 277 A CA 0.086 52.004 52.037 -0.198 0.000 0.781 277 A CB 0.390 19.428 19.000 0.065 0.000 1.020 277 A HN 0.749 nan 8.150 nan 0.000 0.494 278 Y N 0.054 120.340 120.300 -0.023 0.000 2.377 278 Y HA 0.603 5.153 4.550 -0.000 0.000 0.339 278 Y C 0.163 176.029 175.900 -0.057 0.000 1.011 278 Y CA -0.363 57.709 58.100 -0.048 0.000 1.093 278 Y CB 1.585 40.009 38.460 -0.060 0.000 1.201 278 Y HN 0.447 nan 8.280 nan 0.000 0.455 279 I N 3.309 123.891 120.570 0.020 0.000 2.465 279 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 279 I C -1.153 174.800 176.117 -0.272 0.000 1.014 279 I CA -1.026 60.226 61.300 -0.079 0.000 1.093 279 I CB 1.839 39.786 38.000 -0.089 0.000 1.267 279 I HN 0.256 nan 8.210 nan 0.000 0.431 280 V N 5.112 124.894 119.914 -0.220 0.000 2.487 280 V HA 0.442 4.562 4.120 -0.000 0.000 0.298 280 V C -0.608 175.338 176.094 -0.247 0.000 1.028 280 V CA -0.621 61.493 62.300 -0.310 0.000 0.860 280 V CB 1.877 33.594 31.823 -0.176 0.000 0.991 280 V HN 0.724 nan 8.190 nan 0.000 0.427 281 N N 2.553 121.052 118.700 -0.335 0.000 2.519 281 N HA 0.346 5.086 4.740 -0.000 0.000 0.286 281 N C 0.125 175.615 175.510 -0.034 0.000 1.079 281 N CA -0.071 52.905 53.050 -0.123 0.000 0.878 281 N CB 2.046 40.508 38.487 -0.040 0.000 1.375 281 N HN 0.670 nan 8.380 nan 0.000 0.514 282 T N 0.135 114.710 114.554 0.035 0.000 3.182 282 T HA 0.485 4.835 4.350 -0.000 0.000 0.277 282 T C 0.981 175.744 174.700 0.104 0.000 1.013 282 T CA 0.202 62.361 62.100 0.099 0.000 0.900 282 T CB 0.418 69.360 68.868 0.123 0.000 1.098 282 T HN 0.333 nan 8.240 nan 0.000 0.543 283 A N 2.323 125.193 122.820 0.083 0.000 1.974 283 A HA 0.602 4.922 4.320 -0.000 0.000 0.219 283 A C 0.762 178.380 177.584 0.057 0.000 1.479 283 A CA 0.115 52.194 52.037 0.071 0.000 0.615 283 A CB 0.297 19.340 19.000 0.072 0.000 1.130 283 A HN 0.339 nan 8.150 nan 0.000 0.497 284 R N -1.500 119.043 120.500 0.072 0.000 2.621 284 R HA 0.387 4.726 4.340 -0.000 0.000 0.284 284 R C 0.991 177.374 176.300 0.139 0.000 0.998 284 R CA -0.008 56.131 56.100 0.065 0.000 0.895 284 R CB 0.829 31.140 30.300 0.017 0.000 1.195 284 R HN 0.432 nan 8.270 nan 0.000 0.450 285 G N 1.965 110.868 108.800 0.172 0.000 2.599 285 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 285 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 285 G C 1.135 176.183 174.900 0.247 0.000 1.193 285 G CA 0.866 46.125 45.100 0.264 0.000 0.778 285 G HN 0.505 nan 8.290 nan 0.000 0.589 286 K N -0.080 120.401 120.400 0.134 0.000 2.442 286 K HA 0.114 4.434 4.320 -0.000 0.000 0.199 286 K C 2.335 179.041 176.600 0.177 0.000 1.044 286 K CA 0.190 56.523 56.287 0.076 0.000 0.941 286 K CB -0.222 32.133 32.500 -0.242 0.000 0.759 286 K HN 0.342 nan 8.250 nan 0.000 0.472 287 L N -0.140 121.175 121.223 0.155 0.000 2.450 287 L HA -0.129 4.211 4.340 -0.000 0.000 0.224 287 L C 0.357 177.329 176.870 0.170 0.000 1.149 287 L CA 0.114 55.046 54.840 0.153 0.000 0.816 287 L CB -0.117 42.024 42.059 0.137 0.000 0.932 287 L HN 0.155 nan 8.230 nan 0.000 0.449 288 C N 0.004 119.423 119.300 0.199 0.000 2.364 288 C HA 0.223 4.683 4.460 -0.000 0.000 0.324 288 C C 0.270 175.276 174.990 0.026 0.000 1.234 288 C CA -1.524 57.574 59.018 0.133 0.000 1.417 288 C CB 1.135 29.006 27.740 0.218 0.000 2.101 288 C HN 0.183 nan 8.230 nan 0.000 0.466 289 D N 2.386 122.658 120.400 -0.213 0.000 2.502 289 D HA -0.047 4.593 4.640 -0.000 0.000 0.249 289 D C 1.402 177.604 176.300 -0.164 0.000 1.188 289 D CA 0.531 54.218 54.000 -0.522 0.000 0.890 289 D CB 0.572 41.128 40.800 -0.406 0.000 1.140 289 D HN 0.635 nan 8.370 nan 0.000 0.505 290 R N 3.413 123.801 120.500 -0.188 0.000 2.094 290 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 290 R C 0.758 177.114 176.300 0.094 0.000 1.137 290 R CA 1.869 57.911 56.100 -0.096 0.000 0.943 290 R CB 0.124 30.222 30.300 -0.338 0.000 0.850 290 R HN 0.439 nan 8.270 nan 0.000 0.433 291 D N -0.176 120.202 120.400 -0.037 0.000 2.194 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.204 291 D C 1.718 178.011 176.300 -0.012 0.000 0.964 291 D CA 1.134 55.127 54.000 -0.013 0.000 0.846 291 D CB -0.194 40.579 40.800 -0.044 0.000 0.962 291 D HN 0.398 nan 8.370 nan 0.000 0.490 292 A N 0.728 123.520 122.820 -0.048 0.000 1.908 292 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 292 A C 2.456 179.985 177.584 -0.092 0.000 1.181 292 A CA 1.333 53.327 52.037 -0.072 0.000 0.627 292 A CB -0.778 18.162 19.000 -0.100 0.000 0.818 292 A HN 0.151 nan 8.150 nan 0.000 0.445 293 V N -0.345 119.517 119.914 -0.087 0.000 2.358 293 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 293 V C 3.036 179.023 176.094 -0.178 0.000 1.047 293 V CA 1.875 64.035 62.300 -0.232 0.000 1.035 293 V CB -1.204 30.272 31.823 -0.579 0.000 0.658 293 V HN 0.634 nan 8.190 nan 0.000 0.452 294 A N -0.106 122.696 122.820 -0.029 0.000 1.858 294 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 294 A C 2.321 179.890 177.584 -0.024 0.000 1.190 294 A CA 1.689 53.726 52.037 -0.001 0.000 0.617 294 A CB -0.535 18.522 19.000 0.096 0.000 0.827 294 A HN 0.462 nan 8.150 nan 0.000 0.443 295 R N -0.665 119.822 120.500 -0.022 0.000 2.196 295 R HA -0.308 4.032 4.340 -0.000 0.000 0.234 295 R C 2.472 178.746 176.300 -0.044 0.000 1.113 295 R CA 1.843 57.925 56.100 -0.031 0.000 0.899 295 R CB -1.018 29.260 30.300 -0.037 0.000 0.863 295 R HN 0.532 nan 8.270 nan 0.000 0.430 296 A N 1.094 123.869 122.820 -0.076 0.000 1.915 296 A HA -0.209 4.110 4.320 -0.000 0.000 0.220 296 A C 2.322 179.870 177.584 -0.060 0.000 1.198 296 A CA 1.851 53.833 52.037 -0.091 0.000 0.647 296 A CB -0.735 18.172 19.000 -0.155 0.000 0.825 296 A HN 0.292 nan 8.150 nan 0.000 0.456 297 L N -1.406 119.785 121.223 -0.053 0.000 2.217 297 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 297 L C 2.492 179.395 176.870 0.054 0.000 1.107 297 L CA 1.193 56.043 54.840 0.017 0.000 0.783 297 L CB -0.311 41.758 42.059 0.016 0.000 0.919 297 L HN 0.284 nan 8.230 nan 0.000 0.442 298 E N -0.078 120.131 120.200 0.015 0.000 2.107 298 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 298 E C 2.303 178.920 176.600 0.029 0.000 0.982 298 E CA 1.310 57.721 56.400 0.017 0.000 0.809 298 E CB 0.023 29.724 29.700 0.000 0.000 0.756 298 E HN 0.382 nan 8.360 nan 0.000 0.459 299 S N -2.011 113.699 115.700 0.017 0.000 2.535 299 S HA 0.256 4.726 4.470 -0.000 0.000 0.214 299 S C 1.505 176.118 174.600 0.022 0.000 0.980 299 S CA 0.648 58.858 58.200 0.016 0.000 0.907 299 S CB 0.534 63.733 63.200 -0.002 0.000 0.790 299 S HN 0.330 nan 8.310 nan 0.000 0.510 300 G N 1.581 110.400 108.800 0.032 0.000 2.176 300 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 300 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 300 G C 0.807 175.689 174.900 -0.030 0.000 0.979 300 G CA 0.420 45.537 45.100 0.027 0.000 0.641 300 G HN 0.543 nan 8.290 nan 0.000 0.530 301 R N -0.398 120.077 120.500 -0.041 0.000 2.083 301 R HA 0.148 4.488 4.340 -0.000 0.000 0.237 301 R C 1.230 177.466 176.300 -0.106 0.000 1.137 301 R CA 1.422 57.483 56.100 -0.065 0.000 0.951 301 R CB -0.168 30.092 30.300 -0.066 0.000 0.851 301 R HN 0.474 nan 8.270 nan 0.000 0.434 302 L N -0.898 120.247 121.223 -0.130 0.000 2.334 302 L HA 0.384 4.724 4.340 -0.000 0.000 0.275 302 L C 0.622 177.380 176.870 -0.188 0.000 1.036 302 L CA -0.448 54.281 54.840 -0.186 0.000 0.807 302 L CB 1.877 43.832 42.059 -0.173 0.000 1.231 302 L HN 0.106 nan 8.230 nan 0.000 0.438 303 A N 1.704 124.291 122.820 -0.389 0.000 2.220 303 A HA 0.571 4.891 4.320 -0.000 0.000 0.211 303 A C 0.712 178.221 177.584 -0.125 0.000 1.176 303 A CA 0.562 52.373 52.037 -0.376 0.000 0.834 303 A CB 0.182 18.706 19.000 -0.793 0.000 0.868 303 A HN 0.811 nan 8.150 nan 0.000 0.488 304 G N -1.924 106.837 108.800 -0.064 0.000 2.616 304 G HA2 0.443 4.403 3.960 -0.000 0.000 0.294 304 G HA3 0.443 4.403 3.960 -0.000 0.000 0.294 304 G C -1.923 173.055 174.900 0.130 0.000 1.489 304 G CA -0.416 44.813 45.100 0.215 0.000 0.836 304 G HN 0.402 nan 8.290 nan 0.000 0.527 305 Y N 0.734 120.993 120.300 -0.068 0.000 2.421 305 Y HA 0.778 5.328 4.550 -0.000 0.000 0.339 305 Y C -0.305 175.463 175.900 -0.220 0.000 0.996 305 Y CA -0.241 57.725 58.100 -0.224 0.000 1.046 305 Y CB 1.958 40.147 38.460 -0.452 0.000 1.226 305 Y HN 1.146 nan 8.280 nan 0.000 0.445 306 A N 3.217 125.574 122.820 -0.771 0.000 2.594 306 A HA 1.002 5.321 4.320 -0.000 0.000 0.291 306 A C -0.599 176.603 177.584 -0.638 0.000 1.105 306 A CA -0.307 51.430 52.037 -0.500 0.000 0.694 306 A CB 1.555 20.415 19.000 -0.233 0.000 1.291 306 A HN 1.720 nan 8.150 nan 0.000 0.410 307 G N -0.515 108.101 108.800 -0.307 0.000 2.320 307 G HA2 0.482 4.442 3.960 -0.000 0.000 0.297 307 G HA3 0.482 4.442 3.960 -0.000 0.000 0.297 307 G C -1.156 173.738 174.900 -0.012 0.000 1.344 307 G CA 0.445 45.441 45.100 -0.174 0.000 0.851 307 G HN 1.294 nan 8.290 nan 0.000 0.567 308 D N -1.799 118.674 120.400 0.121 0.000 2.562 308 D HA 0.218 4.857 4.640 -0.000 0.000 0.246 308 D C 0.627 177.194 176.300 0.445 0.000 1.347 308 D CA 0.656 54.865 54.000 0.348 0.000 0.800 308 D CB 0.336 41.362 40.800 0.376 0.000 1.111 308 D HN 1.085 nan 8.370 nan 0.000 0.508 309 V N -2.637 117.388 119.914 0.185 0.000 2.715 309 V HA 0.930 5.050 4.120 -0.000 0.000 0.310 309 V C -1.420 174.748 176.094 0.123 0.000 1.054 309 V CA -0.647 61.788 62.300 0.225 0.000 0.928 309 V CB 1.665 33.554 31.823 0.109 0.000 1.007 309 V HN 0.047 nan 8.190 nan 0.000 0.437 310 W N 2.486 123.854 121.300 0.112 0.000 3.118 310 W HA 0.736 5.396 4.660 -0.000 0.000 0.328 310 W C -1.400 175.145 176.519 0.043 0.000 1.239 310 W CA -0.693 56.645 57.345 -0.012 0.000 1.176 310 W CB 1.935 31.294 29.460 -0.167 0.000 1.433 310 W HN 0.702 nan 8.180 nan 0.000 0.562 311 F N 5.136 125.138 119.950 0.087 0.000 2.539 311 F HA 0.685 5.211 4.527 -0.000 0.000 0.318 311 F C -2.207 173.661 175.800 0.113 0.000 1.135 311 F CA -2.834 55.207 58.000 0.067 0.000 0.915 311 F CB 1.340 40.349 39.000 0.016 0.000 1.176 311 F HN 0.014 nan 8.300 nan 0.000 0.440 312 P HA 0.189 nan 4.420 nan 0.000 0.277 312 P C -1.739 175.479 177.300 -0.136 0.000 1.276 312 P CA -0.338 62.396 63.100 -0.610 0.000 0.788 312 P CB 1.080 32.393 31.700 -0.645 0.000 1.114 313 Q N -0.311 119.444 119.800 -0.075 0.000 2.305 313 Q HA 0.433 4.773 4.340 -0.000 0.000 0.271 313 Q C -2.459 173.485 176.000 -0.094 0.000 1.046 313 Q CA -1.868 53.905 55.803 -0.049 0.000 0.798 313 Q CB 1.119 29.877 28.738 0.034 0.000 1.286 313 Q HN 0.266 nan 8.270 nan 0.000 0.435 314 P HA 0.063 nan 4.420 nan 0.000 0.264 314 P C -1.273 175.910 177.300 -0.195 0.000 1.183 314 P CA 0.048 63.070 63.100 -0.129 0.000 0.763 314 P CB 0.519 32.184 31.700 -0.058 0.000 0.807 315 A N 5.220 127.825 122.820 -0.359 0.000 2.440 315 A HA 0.387 4.707 4.320 -0.000 0.000 0.251 315 A C -2.000 175.457 177.584 -0.213 0.000 1.089 315 A CA -1.076 50.762 52.037 -0.333 0.000 0.779 315 A CB -0.875 17.654 19.000 -0.784 0.000 1.022 315 A HN 0.416 nan 8.150 nan 0.000 0.492 316 P HA 0.059 nan 4.420 nan 0.000 0.266 316 P C 0.565 177.838 177.300 -0.046 0.000 1.195 316 P CA -0.083 62.978 63.100 -0.065 0.000 0.768 316 P CB 0.481 32.147 31.700 -0.057 0.000 0.838 317 K N 1.752 122.121 120.400 -0.053 0.000 2.184 317 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 317 K C 1.006 177.609 176.600 0.005 0.000 1.048 317 K CA 2.108 58.375 56.287 -0.033 0.000 0.931 317 K CB -0.367 32.116 32.500 -0.028 0.000 0.718 317 K HN 0.676 nan 8.250 nan 0.000 0.465 318 D N -0.703 119.702 120.400 0.009 0.000 2.388 318 D HA -0.070 4.570 4.640 -0.000 0.000 0.221 318 D C 0.080 176.408 176.300 0.046 0.000 1.133 318 D CA -0.229 53.783 54.000 0.019 0.000 0.831 318 D CB -0.324 40.467 40.800 -0.014 0.000 0.962 318 D HN 0.134 nan 8.370 nan 0.000 0.502 319 H N 2.932 122.000 119.070 -0.003 0.000 3.070 319 H HA 0.012 4.568 4.556 -0.000 0.000 0.313 319 H C -1.360 174.042 175.328 0.123 0.000 0.997 319 H CA -0.625 55.444 56.048 0.035 0.000 1.438 319 H CB 1.599 31.415 29.762 0.089 0.000 1.455 319 H HN -0.002 nan 8.280 nan 0.000 0.575 320 P HA -0.103 nan 4.420 nan 0.000 0.230 320 P C 0.949 178.529 177.300 0.467 0.000 1.158 320 P CA 0.692 63.911 63.100 0.199 0.000 0.769 320 P CB 0.029 31.758 31.700 0.049 0.000 0.807 321 W N 0.971 122.563 121.300 0.485 0.000 2.905 321 W HA 0.189 4.849 4.660 -0.000 0.000 0.251 321 W C 2.182 178.839 176.519 0.231 0.000 1.305 321 W CA -0.078 57.387 57.345 0.200 0.000 1.465 321 W CB -0.917 28.506 29.460 -0.062 0.000 1.122 321 W HN 0.034 nan 8.180 nan 0.000 0.659 322 R N -0.439 120.423 120.500 0.603 0.000 2.120 322 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 322 R C 1.719 178.161 176.300 0.236 0.000 1.123 322 R CA 1.984 58.345 56.100 0.434 0.000 0.975 322 R CB -0.634 29.863 30.300 0.329 0.000 0.866 322 R HN 0.168 nan 8.270 nan 0.000 0.446 323 T N -3.016 111.650 114.554 0.186 0.000 3.087 323 T HA 0.213 4.562 4.350 -0.000 0.000 0.283 323 T C 0.762 175.486 174.700 0.041 0.000 0.956 323 T CA -0.552 61.598 62.100 0.084 0.000 0.894 323 T CB 0.049 68.954 68.868 0.062 0.000 1.160 323 T HN 0.076 nan 8.240 nan 0.000 0.532 324 M N 1.117 120.763 119.600 0.078 0.000 2.252 324 M HA 0.398 4.878 4.480 -0.000 0.000 0.321 324 M C -2.768 173.503 176.300 -0.048 0.000 1.070 324 M CA -1.332 53.981 55.300 0.022 0.000 1.143 324 M CB -0.656 31.968 32.600 0.041 0.000 1.498 324 M HN -0.227 nan 8.290 nan 0.000 0.445 325 P HA 0.160 nan 4.420 nan 0.000 0.275 325 P C -1.291 175.900 177.300 -0.182 0.000 1.228 325 P CA 0.165 63.087 63.100 -0.297 0.000 0.786 325 P CB 0.102 31.587 31.700 -0.358 0.000 0.927 326 Y N -1.267 118.992 120.300 -0.068 0.000 4.032 326 Y HA -0.257 4.293 4.550 -0.000 0.000 0.230 326 Y C 0.499 176.397 175.900 -0.003 0.000 1.202 326 Y CA 0.447 58.515 58.100 -0.052 0.000 1.878 326 Y CB -2.940 35.471 38.460 -0.081 0.000 1.586 326 Y HN 0.483 nan 8.280 nan 0.000 0.673 327 N N 0.100 118.849 118.700 0.082 0.000 2.456 327 N HA 0.659 5.399 4.740 -0.000 0.000 0.296 327 N C 0.654 176.192 175.510 0.047 0.000 1.102 327 N CA -0.127 52.957 53.050 0.056 0.000 0.924 327 N CB 2.093 40.598 38.487 0.030 0.000 1.186 327 N HN 0.256 nan 8.380 nan 0.000 0.492 328 G N 1.471 110.277 108.800 0.011 0.000 4.828 328 G HA2 0.238 4.198 3.960 -0.000 0.000 0.294 328 G HA3 0.238 4.198 3.960 -0.000 0.000 0.294 328 G C -0.231 174.668 174.900 -0.002 0.000 1.288 328 G CA -0.479 44.621 45.100 -0.001 0.000 0.987 328 G HN 0.392 nan 8.290 nan 0.000 0.587 329 M N 1.627 121.254 119.600 0.046 0.000 2.228 329 M HA 0.423 4.903 4.480 -0.000 0.000 0.326 329 M C 0.711 177.157 176.300 0.243 0.000 1.122 329 M CA 0.015 55.373 55.300 0.097 0.000 1.161 329 M CB 0.694 33.354 32.600 0.101 0.000 1.437 329 M HN 0.326 nan 8.290 nan 0.000 0.465 330 T N -0.446 114.329 114.554 0.368 0.000 2.896 330 T HA 0.735 5.085 4.350 -0.000 0.000 0.297 330 T C -2.881 172.178 174.700 0.599 0.000 1.108 330 T CA -1.860 60.478 62.100 0.395 0.000 1.004 330 T CB 2.026 71.100 68.868 0.344 0.000 1.159 330 T HN 0.259 nan 8.240 nan 0.000 0.499 331 P HA 0.114 nan 4.420 nan 0.000 0.274 331 P C -0.406 177.138 177.300 0.406 0.000 1.264 331 P CA -0.395 62.873 63.100 0.281 0.000 0.795 331 P CB 0.114 31.840 31.700 0.043 0.000 1.064 332 H N 1.970 121.203 119.070 0.272 0.000 3.205 332 H HA 0.167 4.723 4.556 -0.000 0.000 0.262 332 H C 0.539 176.026 175.328 0.264 0.000 1.333 332 H CA 0.000 56.246 56.048 0.329 0.000 1.499 332 H CB -0.481 29.480 29.762 0.332 0.000 1.609 332 H HN 0.304 nan 8.280 nan 0.000 0.498 333 I N 1.097 121.645 120.570 -0.037 0.000 4.620 333 I HA 0.050 4.220 4.170 -0.000 0.000 0.347 333 I C 1.541 177.400 176.117 -0.429 0.000 1.302 333 I CA -0.076 61.040 61.300 -0.306 0.000 1.277 333 I CB 0.218 38.111 38.000 -0.179 0.000 1.566 333 I HN 0.286 nan 8.210 nan 0.000 0.547 334 S N 1.530 117.007 115.700 -0.371 0.000 2.447 334 S HA 0.030 4.500 4.470 -0.000 0.000 0.233 334 S C 1.695 176.140 174.600 -0.259 0.000 1.006 334 S CA 1.105 58.959 58.200 -0.577 0.000 0.957 334 S CB -0.646 62.115 63.200 -0.731 0.000 0.773 334 S HN 0.581 nan 8.310 nan 0.000 0.507 335 G N -0.341 108.372 108.800 -0.145 0.000 3.434 335 G HA2 0.308 4.268 3.960 -0.000 0.000 0.258 335 G HA3 0.308 4.268 3.960 -0.000 0.000 0.258 335 G C 0.502 175.261 174.900 -0.234 0.000 1.128 335 G CA 0.345 45.495 45.100 0.084 0.000 0.792 335 G HN 0.492 nan 8.290 nan 0.000 0.539 336 T N 1.074 115.242 114.554 -0.642 0.000 3.393 336 T HA 0.236 4.586 4.350 -0.000 0.000 0.298 336 T C 1.169 175.713 174.700 -0.260 0.000 1.004 336 T CA 0.252 62.041 62.100 -0.519 0.000 0.956 336 T CB -0.567 67.711 68.868 -0.983 0.000 1.182 336 T HN 0.326 nan 8.240 nan 0.000 0.497 337 T N 0.180 114.628 114.554 -0.177 0.000 2.788 337 T HA 0.158 4.508 4.350 -0.000 0.000 0.333 337 T C 1.641 176.278 174.700 -0.105 0.000 1.090 337 T CA -0.364 61.677 62.100 -0.099 0.000 1.094 337 T CB 0.431 69.273 68.868 -0.043 0.000 0.999 337 T HN 0.237 nan 8.240 nan 0.000 0.549 338 L N 0.974 122.147 121.223 -0.083 0.000 2.275 338 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 338 L C 3.018 179.807 176.870 -0.135 0.000 1.119 338 L CA 1.138 55.908 54.840 -0.116 0.000 0.790 338 L CB -0.949 41.057 42.059 -0.088 0.000 0.919 338 L HN 0.865 nan 8.230 nan 0.000 0.443 339 T N -0.186 114.318 114.554 -0.084 0.000 2.737 339 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 339 T C 2.070 176.727 174.700 -0.071 0.000 1.038 339 T CA 1.288 63.353 62.100 -0.058 0.000 1.144 339 T CB -0.203 68.658 68.868 -0.013 0.000 0.866 339 T HN 0.435 nan 8.240 nan 0.000 0.434 340 A N 1.492 124.275 122.820 -0.062 0.000 1.933 340 A HA -0.161 4.158 4.320 -0.000 0.000 0.218 340 A C 2.290 179.672 177.584 -0.338 0.000 1.175 340 A CA 1.468 53.489 52.037 -0.027 0.000 0.628 340 A CB -0.667 18.398 19.000 0.109 0.000 0.814 340 A HN 0.561 nan 8.150 nan 0.000 0.444 341 Q N -0.548 118.910 119.800 -0.569 0.000 2.084 341 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 341 Q C 2.420 177.960 176.000 -0.766 0.000 0.978 341 Q CA 1.396 56.549 55.803 -1.083 0.000 0.844 341 Q CB -0.416 27.949 28.738 -0.622 0.000 0.898 341 Q HN 0.692 nan 8.270 nan 0.000 0.426 342 A N 1.410 123.972 122.820 -0.429 0.000 1.902 342 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 342 A C 2.026 179.571 177.584 -0.065 0.000 1.181 342 A CA 1.327 53.213 52.037 -0.251 0.000 0.623 342 A CB -0.396 18.582 19.000 -0.036 0.000 0.818 342 A HN 0.211 nan 8.150 nan 0.000 0.443 343 R N -1.202 119.269 120.500 -0.048 0.000 2.070 343 R HA -0.187 4.153 4.340 -0.000 0.000 0.233 343 R C 2.242 178.603 176.300 0.101 0.000 1.137 343 R CA 1.957 58.107 56.100 0.083 0.000 0.945 343 R CB -0.732 29.672 30.300 0.172 0.000 0.845 343 R HN 0.866 nan 8.270 nan 0.000 0.430 344 Y N -0.860 119.473 120.300 0.056 0.000 2.373 344 Y HA 0.232 4.782 4.550 -0.000 0.000 0.293 344 Y C 2.137 178.025 175.900 -0.020 0.000 1.129 344 Y CA 0.100 58.211 58.100 0.019 0.000 1.226 344 Y CB -0.700 37.776 38.460 0.027 0.000 1.000 344 Y HN -0.055 nan 8.280 nan 0.000 0.549 345 A N 1.517 124.292 122.820 -0.076 0.000 1.933 345 A HA -0.009 4.310 4.320 -0.000 0.000 0.218 345 A C 2.503 180.169 177.584 0.137 0.000 1.175 345 A CA 1.962 53.960 52.037 -0.065 0.000 0.628 345 A CB -1.311 17.378 19.000 -0.519 0.000 0.814 345 A HN 0.634 nan 8.150 nan 0.000 0.444 346 A N -0.526 122.427 122.820 0.221 0.000 1.898 346 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 346 A C 2.390 180.052 177.584 0.130 0.000 1.181 346 A CA 1.751 53.927 52.037 0.232 0.000 0.620 346 A CB -1.303 17.831 19.000 0.223 0.000 0.819 346 A HN 0.694 nan 8.150 nan 0.000 0.442 347 G N -1.039 107.823 108.800 0.103 0.000 2.418 347 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 347 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 347 G C 1.571 176.428 174.900 -0.071 0.000 1.158 347 G CA 1.668 46.761 45.100 -0.012 0.000 0.771 347 G HN 0.422 nan 8.290 nan 0.000 0.545 348 T N 0.254 114.808 114.554 0.000 0.000 2.668 348 T HA -0.093 4.256 4.350 -0.000 0.000 0.262 348 T C 2.354 177.071 174.700 0.028 0.000 1.045 348 T CA 1.385 63.484 62.100 -0.001 0.000 1.152 348 T CB -0.154 68.743 68.868 0.048 0.000 0.864 348 T HN 0.326 nan 8.240 nan 0.000 0.419 349 R N 1.112 121.647 120.500 0.059 0.000 2.103 349 R HA -0.144 4.195 4.340 -0.000 0.000 0.242 349 R C 2.396 178.694 176.300 -0.004 0.000 1.142 349 R CA 1.827 57.933 56.100 0.009 0.000 0.960 349 R CB -0.217 30.046 30.300 -0.062 0.000 0.858 349 R HN 0.479 nan 8.270 nan 0.000 0.439 350 E N 0.294 120.515 120.200 0.034 0.000 2.051 350 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 350 E C 1.955 178.625 176.600 0.116 0.000 0.991 350 E CA 1.660 58.111 56.400 0.086 0.000 0.799 350 E CB -0.102 29.699 29.700 0.168 0.000 0.748 350 E HN 0.486 nan 8.360 nan 0.000 0.449 351 I N 0.903 121.516 120.570 0.072 0.000 2.286 351 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 351 I C 2.470 178.622 176.117 0.059 0.000 1.115 351 I CA 0.800 62.143 61.300 0.072 0.000 1.392 351 I CB -0.161 37.815 38.000 -0.041 0.000 1.065 351 I HN 0.190 nan 8.210 nan 0.000 0.418 352 L N 0.113 121.359 121.223 0.039 0.000 2.109 352 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 352 L C 1.392 178.386 176.870 0.207 0.000 1.086 352 L CA 0.745 55.596 54.840 0.019 0.000 0.760 352 L CB -0.404 41.770 42.059 0.190 0.000 0.910 352 L HN 0.240 nan 8.230 nan 0.000 0.437 356 F N 2.271 122.234 119.950 0.021 0.000 2.373 356 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 356 F C 1.941 177.711 175.800 -0.050 0.000 1.080 356 F CA 1.763 59.720 58.000 -0.072 0.000 1.417 356 F CB -0.694 38.373 39.000 0.112 0.000 1.070 356 F HN 0.223 nan 8.300 nan 0.000 0.546 357 E N -0.929 119.358 120.200 0.145 0.000 2.474 357 E HA 0.198 4.548 4.350 -0.000 0.000 0.195 357 E C 1.684 178.301 176.600 0.028 0.000 1.039 357 E CA 0.353 56.813 56.400 0.100 0.000 0.881 357 E CB -0.071 29.701 29.700 0.119 0.000 0.970 357 E HN 0.319 nan 8.360 nan 0.000 0.486 358 G N 2.085 110.862 108.800 -0.039 0.000 2.203 358 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 358 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 358 G C 0.127 175.027 174.900 0.001 0.000 1.012 358 G CA 0.439 45.511 45.100 -0.046 0.000 0.749 358 G HN 0.070 nan 8.290 nan 0.000 0.512 359 R N 0.670 121.186 120.500 0.026 0.000 2.428 359 R HA 0.606 4.946 4.340 -0.000 0.000 0.294 359 R C -1.913 174.422 176.300 0.058 0.000 1.000 359 R CA -1.615 54.512 56.100 0.045 0.000 0.960 359 R CB 0.848 31.184 30.300 0.060 0.000 1.076 359 R HN 0.171 nan 8.270 nan 0.000 0.475 360 P HA 0.178 nan 4.420 nan 0.000 0.280 360 P C -0.520 176.826 177.300 0.076 0.000 1.244 360 P CA -0.208 62.929 63.100 0.061 0.000 0.784 360 P CB 0.683 32.409 31.700 0.043 0.000 0.913 361 I N 2.974 123.604 120.570 0.100 0.000 2.529 361 I HA 0.105 4.275 4.170 -0.000 0.000 0.284 361 I C 1.467 177.635 176.117 0.085 0.000 1.082 361 I CA -0.401 60.980 61.300 0.135 0.000 1.406 361 I CB 0.310 38.412 38.000 0.170 0.000 1.405 361 I HN 0.218 nan 8.210 nan 0.000 0.548 362 R N 4.556 125.075 120.500 0.031 0.000 2.505 362 R HA -0.134 4.206 4.340 -0.000 0.000 0.274 362 R C 0.536 176.797 176.300 -0.065 0.000 0.955 362 R CA 0.067 56.084 56.100 -0.139 0.000 1.109 362 R CB 0.151 30.105 30.300 -0.575 0.000 0.890 362 R HN 0.614 nan 8.270 nan 0.000 0.415 363 D N 2.568 122.934 120.400 -0.057 0.000 2.149 363 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 363 D C 1.782 178.081 176.300 -0.002 0.000 0.990 363 D CA 1.637 55.629 54.000 -0.012 0.000 0.839 363 D CB 0.084 40.877 40.800 -0.011 0.000 0.948 363 D HN 0.650 nan 8.370 nan 0.000 0.460 364 E N 0.210 120.374 120.200 -0.060 0.000 2.208 364 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 364 E C 1.646 178.324 176.600 0.131 0.000 0.988 364 E CA 0.766 57.167 56.400 0.001 0.000 0.828 364 E CB -0.570 29.117 29.700 -0.022 0.000 0.763 364 E HN 0.345 nan 8.360 nan 0.000 0.478 365 Y N 1.327 121.655 120.300 0.046 0.000 2.337 365 Y HA 0.203 4.753 4.550 -0.000 0.000 0.293 365 Y C 1.578 177.490 175.900 0.022 0.000 1.123 365 Y CA -0.261 57.861 58.100 0.037 0.000 1.201 365 Y CB -0.341 38.145 38.460 0.044 0.000 1.011 365 Y HN -0.078 nan 8.280 nan 0.000 0.545 366 L N 0.652 121.981 121.223 0.177 0.000 2.416 366 L HA 0.030 4.370 4.340 -0.000 0.000 0.272 366 L C 1.011 177.923 176.870 0.070 0.000 1.161 366 L CA 0.191 55.092 54.840 0.102 0.000 0.845 366 L CB 0.939 43.044 42.059 0.077 0.000 1.119 366 L HN 0.103 nan 8.230 nan 0.000 0.464 367 I N 2.329 122.924 120.570 0.043 0.000 3.445 367 I HA 0.112 4.281 4.170 -0.000 0.000 0.288 367 I C -0.003 176.126 176.117 0.020 0.000 1.198 367 I CA 0.434 61.751 61.300 0.027 0.000 1.417 367 I CB 0.983 38.988 38.000 0.009 0.000 1.205 367 I HN 0.268 nan 8.210 nan 0.000 0.448 368 V N 0.717 120.641 119.914 0.016 0.000 2.932 368 V HA 0.397 4.517 4.120 -0.000 0.000 0.307 368 V C -1.041 175.066 176.094 0.021 0.000 1.147 368 V CA -0.453 61.856 62.300 0.014 0.000 0.951 368 V CB 2.698 34.522 31.823 0.002 0.000 1.031 368 V HN 0.204 nan 8.190 nan 0.000 0.426 369 Q N 0.000 119.816 119.800 0.027 0.000 2.315 369 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 369 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 369 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 369 Q HN 0.000 nan 8.270 nan 0.000 0.481