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 2rdr_1_A DATA FIRST_RESID 3 DATA SEQUENCE NVTGDYTDCT PLLGDRAALD SFYEEHGYLF LRNVLDRDLV KTVAEQMREG DATA SEQUENCE LVALGAADPH ATLEELTIDS FESVDEVAMH DYVKYDAFWN NPSTIKVFEQ DATA SEQUENCE VFGEPVFVFL STTIRYYPSQ AGSEEPSFHY LTPFHQDGFY IGPNQDFRTF DATA SEQUENCE WIPLIRTTRE SGGVALADGS HRRGKRDHVL NESFRRFGHP VRGIPPTEVS DATA SEQUENCE EDEHLLHSPM EPGDILLFHA HMCHKSIPNL SKDPRLMRMS MDTRVQPAKS DATA SEQUENCE HRGFNAMTPW TESA 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.508 175.510 -0.003 0.000 1.280 3 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 3 N CB 0.000 38.491 38.487 0.006 0.000 1.341 4 V N 2.317 122.214 119.914 -0.029 0.000 2.540 4 V HA 0.040 4.030 4.120 -0.217 0.000 0.297 4 V C 1.505 177.583 176.094 -0.027 0.000 1.024 4 V CA 1.417 63.700 62.300 -0.029 0.000 1.105 4 V CB 1.001 32.800 31.823 -0.040 0.000 0.938 4 V HN 0.474 nan 8.190 nan 0.000 0.482 5 T N 0.830 115.372 114.554 -0.018 0.000 2.985 5 T HA 0.441 4.661 4.350 -0.217 0.000 0.254 5 T C 0.597 175.257 174.700 -0.067 0.000 1.021 5 T CA 0.421 62.502 62.100 -0.031 0.000 0.957 5 T CB 0.616 69.482 68.868 -0.004 0.000 1.047 5 T HN 0.947 nan 8.240 nan 0.000 0.511 6 G N 0.040 108.795 108.800 -0.075 0.000 2.649 6 G HA2 0.560 4.390 3.960 -0.217 0.000 0.290 6 G HA3 0.560 4.390 3.960 -0.217 0.000 0.290 6 G C -2.210 172.592 174.900 -0.163 0.000 1.426 6 G CA -0.733 44.309 45.100 -0.096 0.000 0.794 6 G HN 0.055 nan 8.290 nan 0.000 0.483 7 D N -0.431 119.876 120.400 -0.154 0.000 2.294 7 D HA 0.418 4.928 4.640 -0.217 0.000 0.250 7 D C -0.277 175.929 176.300 -0.157 0.000 1.058 7 D CA 0.048 53.898 54.000 -0.250 0.000 0.950 7 D CB 0.825 41.543 40.800 -0.137 0.000 1.158 7 D HN 0.173 nan 8.370 nan 0.000 0.453 8 Y N 0.281 120.474 120.300 -0.178 0.000 2.597 8 Y HA 0.055 4.471 4.550 -0.223 0.000 0.336 8 Y C 1.434 177.458 175.900 0.205 0.000 1.216 8 Y CA 0.006 58.062 58.100 -0.073 0.000 1.463 8 Y CB -0.277 37.951 38.460 -0.386 0.000 1.303 8 Y HN 0.000 nan 8.280 nan 0.000 0.576 9 T N 3.191 118.083 114.554 0.563 0.000 2.814 9 T HA -0.003 4.217 4.350 -0.217 0.000 0.297 9 T C -0.178 174.726 174.700 0.341 0.000 0.956 9 T CA -0.592 61.728 62.100 0.365 0.000 1.123 9 T CB 0.057 69.100 68.868 0.292 0.000 0.902 9 T HN 0.433 nan 8.240 nan 0.000 0.528 10 D N 2.190 122.726 120.400 0.226 0.000 2.349 10 D HA 0.031 4.541 4.640 -0.217 0.000 0.266 10 D C 0.428 176.618 176.300 -0.184 0.000 1.293 10 D CA -0.564 53.441 54.000 0.007 0.000 0.926 10 D CB 0.051 40.831 40.800 -0.033 0.000 1.090 10 D HN 0.527 nan 8.370 nan 0.000 0.502 11 C N 2.716 121.842 119.300 -0.289 0.000 2.697 11 C HA 0.026 4.356 4.460 -0.217 0.000 0.267 11 C C 2.292 177.123 174.990 -0.266 0.000 1.278 11 C CA -0.068 58.709 59.018 -0.401 0.000 1.708 11 C CB -1.063 26.349 27.740 -0.546 0.000 1.860 11 C HN 0.677 nan 8.230 nan 0.000 0.589 12 T N 2.684 117.097 114.554 -0.236 0.000 2.699 12 T HA -0.154 4.066 4.350 -0.217 0.000 0.268 12 T C -0.439 174.189 174.700 -0.120 0.000 1.036 12 T CA 1.824 63.822 62.100 -0.170 0.000 1.147 12 T CB -1.426 67.339 68.868 -0.171 0.000 0.862 12 T HN 0.421 nan 8.240 nan 0.000 0.446 13 P HA 0.075 nan 4.420 nan 0.000 0.228 13 P C 1.117 178.375 177.300 -0.070 0.000 1.151 13 P CA 0.700 63.754 63.100 -0.077 0.000 0.770 13 P CB -0.309 31.351 31.700 -0.066 0.000 0.786 14 L N -2.007 119.157 121.223 -0.098 0.000 2.418 14 L HA 0.007 4.217 4.340 -0.217 0.000 0.218 14 L C 2.199 179.037 176.870 -0.053 0.000 1.125 14 L CA 0.347 55.141 54.840 -0.077 0.000 0.835 14 L CB -0.701 41.288 42.059 -0.118 0.000 0.953 14 L HN -0.032 nan 8.230 nan 0.000 0.454 15 L N 0.366 121.554 121.223 -0.058 0.000 2.129 15 L HA -0.176 4.034 4.340 -0.217 0.000 0.212 15 L C 2.006 178.867 176.870 -0.015 0.000 1.087 15 L CA 1.433 56.252 54.840 -0.034 0.000 0.757 15 L CB -0.542 41.499 42.059 -0.030 0.000 0.896 15 L HN 0.373 nan 8.230 nan 0.000 0.434 16 G N -1.920 106.871 108.800 -0.015 0.000 3.523 16 G HA2 -0.028 3.802 3.960 -0.217 0.000 0.270 16 G HA3 -0.028 3.802 3.960 -0.217 0.000 0.270 16 G C -0.331 174.569 174.900 0.000 0.000 1.134 16 G CA -0.098 44.999 45.100 -0.005 0.000 0.825 16 G HN 0.138 nan 8.290 nan 0.000 0.534 17 D N -0.074 120.326 120.400 0.000 0.000 2.346 17 D HA 0.208 4.718 4.640 -0.217 0.000 0.255 17 D C 1.427 177.737 176.300 0.016 0.000 1.276 17 D CA -0.723 53.283 54.000 0.009 0.000 0.941 17 D CB 1.279 42.084 40.800 0.008 0.000 1.199 17 D HN -0.040 nan 8.370 nan 0.000 0.537 18 R N 3.185 123.698 120.500 0.021 0.000 2.096 18 R HA -0.117 4.093 4.340 -0.217 0.000 0.240 18 R C 1.719 178.042 176.300 0.038 0.000 1.139 18 R CA 2.403 58.519 56.100 0.027 0.000 0.952 18 R CB -0.567 29.751 30.300 0.030 0.000 0.854 18 R HN 0.384 nan 8.270 nan 0.000 0.436 19 A N 0.081 122.925 122.820 0.039 0.000 1.883 19 A HA -0.090 4.100 4.320 -0.217 0.000 0.217 19 A C 2.416 180.036 177.584 0.061 0.000 1.186 19 A CA 2.125 54.190 52.037 0.047 0.000 0.624 19 A CB -1.216 17.808 19.000 0.039 0.000 0.822 19 A HN 0.528 nan 8.150 nan 0.000 0.444 20 A N -0.940 121.915 122.820 0.058 0.000 1.898 20 A HA 0.065 4.255 4.320 -0.217 0.000 0.216 20 A C 2.149 179.797 177.584 0.106 0.000 1.181 20 A CA 1.589 53.674 52.037 0.079 0.000 0.620 20 A CB -0.587 18.445 19.000 0.054 0.000 0.819 20 A HN 0.613 nan 8.150 nan 0.000 0.442 21 L N 0.143 121.406 121.223 0.066 0.000 1.994 21 L HA -0.177 4.033 4.340 -0.217 0.000 0.208 21 L C 1.749 178.698 176.870 0.131 0.000 1.071 21 L CA 2.529 57.406 54.840 0.061 0.000 0.745 21 L CB -0.574 41.488 42.059 0.004 0.000 0.892 21 L HN 0.327 nan 8.230 nan 0.000 0.431 22 D N -1.203 119.262 120.400 0.108 0.000 2.117 22 D HA -0.190 4.320 4.640 -0.217 0.000 0.197 22 D C 2.363 178.770 176.300 0.178 0.000 0.987 22 D CA 1.472 55.558 54.000 0.144 0.000 0.829 22 D CB -0.196 40.665 40.800 0.101 0.000 0.961 22 D HN 0.407 nan 8.370 nan 0.000 0.460 23 S N -0.680 115.107 115.700 0.145 0.000 2.368 23 S HA -0.161 4.179 4.470 -0.217 0.000 0.225 23 S C 1.872 176.558 174.600 0.143 0.000 1.030 23 S CA 0.658 58.928 58.200 0.118 0.000 0.999 23 S CB -0.449 62.809 63.200 0.097 0.000 0.844 23 S HN 0.247 nan 8.310 nan 0.000 0.459 24 F N 0.737 120.736 119.950 0.082 0.000 2.102 24 F HA -0.073 4.381 4.527 -0.122 0.000 0.298 24 F C 2.112 177.974 175.800 0.103 0.000 1.105 24 F CA 1.891 59.962 58.000 0.118 0.000 1.239 24 F CB -0.650 38.365 39.000 0.025 0.000 0.991 24 F HN 0.382 nan 8.300 nan 0.000 0.474 25 Y N 1.351 121.782 120.300 0.219 0.000 2.181 25 Y HA -0.202 4.214 4.550 -0.222 0.000 0.288 25 Y C 2.249 178.158 175.900 0.016 0.000 1.146 25 Y CA 2.163 60.312 58.100 0.081 0.000 1.164 25 Y CB -0.682 37.797 38.460 0.033 0.000 0.982 25 Y HN 0.213 nan 8.280 nan 0.000 0.515 26 E N -0.096 120.105 120.200 0.001 0.000 2.051 26 E HA -0.272 3.948 4.350 -0.217 0.000 0.192 26 E C 2.170 178.739 176.600 -0.053 0.000 0.991 26 E CA 1.526 57.903 56.400 -0.038 0.000 0.799 26 E CB -0.204 29.512 29.700 0.026 0.000 0.748 26 E HN 0.651 nan 8.360 nan 0.000 0.449 27 E N -0.121 119.982 120.200 -0.161 0.000 2.072 27 E HA -0.189 4.031 4.350 -0.217 0.000 0.191 27 E C 1.852 178.237 176.600 -0.358 0.000 0.985 27 E CA 1.033 57.238 56.400 -0.325 0.000 0.801 27 E CB 0.147 29.535 29.700 -0.519 0.000 0.750 27 E HN 0.355 nan 8.360 nan 0.000 0.452 28 H N -1.720 117.154 119.070 -0.327 0.000 2.516 28 H HA 0.186 4.620 4.556 -0.204 0.000 0.284 28 H C 1.345 176.437 175.328 -0.393 0.000 0.999 28 H CA 0.954 56.799 56.048 -0.339 0.000 1.303 28 H CB 1.304 30.598 29.762 -0.780 0.000 1.452 28 H HN 0.426 nan 8.280 nan 0.000 0.530 29 G N 0.790 109.095 108.800 -0.825 0.000 2.143 29 G HA2 -0.268 3.562 3.960 -0.217 0.000 0.249 29 G HA3 -0.268 3.562 3.960 -0.217 0.000 0.249 29 G C -0.070 174.678 174.900 -0.252 0.000 0.981 29 G CA 0.749 45.042 45.100 -1.344 0.000 0.665 29 G HN 0.609 nan 8.290 nan 0.000 0.528 30 Y N -2.082 118.210 120.300 -0.014 0.000 2.655 30 Y HA 0.815 5.232 4.550 -0.222 0.000 0.336 30 Y C -1.031 175.097 175.900 0.380 0.000 1.154 30 Y CA -2.054 56.190 58.100 0.240 0.000 1.055 30 Y CB 1.198 39.733 38.460 0.125 0.000 1.295 30 Y HN 0.220 nan 8.280 nan 0.000 0.465 31 L N 2.899 124.263 121.223 0.234 0.000 2.455 31 L HA 0.458 4.668 4.340 -0.217 0.000 0.264 31 L C -1.708 175.289 176.870 0.211 0.000 0.968 31 L CA -0.742 54.115 54.840 0.029 0.000 0.827 31 L CB 2.503 44.517 42.059 -0.075 0.000 1.317 31 L HN 0.705 nan 8.230 nan 0.000 0.407 32 F N 4.732 124.684 119.950 0.004 0.000 2.402 32 F HA 0.662 5.152 4.527 -0.061 0.000 0.355 32 F C -1.288 174.503 175.800 -0.015 0.000 1.123 32 F CA -1.022 56.985 58.000 0.012 0.000 1.021 32 F CB 0.870 39.922 39.000 0.088 0.000 1.160 32 F HN 0.176 nan 8.300 nan 0.000 0.451 33 L N 7.111 128.232 121.223 -0.170 0.000 2.333 33 L HA 0.590 4.800 4.340 -0.217 0.000 0.280 33 L C -0.350 176.329 176.870 -0.318 0.000 1.004 33 L CA -0.809 53.880 54.840 -0.252 0.000 0.820 33 L CB 2.001 44.035 42.059 -0.041 0.000 1.247 33 L HN 0.511 nan 8.230 nan 0.000 0.416 34 R N 2.286 122.558 120.500 -0.379 0.000 2.338 34 R HA 0.274 4.484 4.340 -0.217 0.000 0.317 34 R C 0.040 176.286 176.300 -0.091 0.000 0.968 34 R CA -0.799 55.140 56.100 -0.267 0.000 0.849 34 R CB 0.919 31.017 30.300 -0.336 0.000 1.128 34 R HN 0.635 nan 8.270 nan 0.000 0.448 35 N N 1.360 120.055 118.700 -0.008 0.000 2.740 35 N HA -0.152 4.458 4.740 -0.217 0.000 0.248 35 N C 0.182 175.703 175.510 0.017 0.000 1.062 35 N CA 1.012 54.074 53.050 0.019 0.000 0.704 35 N CB -0.597 37.893 38.487 0.004 0.000 0.968 35 N HN 0.481 nan 8.380 nan 0.000 0.547 36 V N -3.322 116.615 119.914 0.038 0.000 3.523 36 V HA 0.373 4.363 4.120 -0.217 0.000 0.255 36 V C 1.191 177.313 176.094 0.047 0.000 1.226 36 V CA 0.214 62.536 62.300 0.036 0.000 1.092 36 V CB 0.012 31.861 31.823 0.044 0.000 0.817 36 V HN 0.197 nan 8.190 nan 0.000 0.458 37 L N 1.664 122.941 121.223 0.090 0.000 2.357 37 L HA 0.456 4.666 4.340 -0.217 0.000 0.273 37 L C 0.157 177.071 176.870 0.075 0.000 1.080 37 L CA -0.415 54.483 54.840 0.096 0.000 0.803 37 L CB 0.886 43.089 42.059 0.240 0.000 1.174 37 L HN 0.114 nan 8.230 nan 0.000 0.443 38 D N 2.182 122.605 120.400 0.038 0.000 2.389 38 D HA -0.032 4.478 4.640 -0.217 0.000 0.263 38 D C 1.105 177.457 176.300 0.086 0.000 1.255 38 D CA 0.287 54.308 54.000 0.035 0.000 0.914 38 D CB 0.803 41.597 40.800 -0.009 0.000 1.116 38 D HN 0.409 nan 8.370 nan 0.000 0.502 39 R N 2.875 123.411 120.500 0.060 0.000 2.152 39 R HA -0.112 4.098 4.340 -0.217 0.000 0.232 39 R C 0.960 177.286 176.300 0.043 0.000 1.117 39 R CA 0.842 56.976 56.100 0.056 0.000 0.981 39 R CB 0.173 30.497 30.300 0.039 0.000 0.870 39 R HN 0.505 nan 8.270 nan 0.000 0.451 40 D N 0.886 121.306 120.400 0.035 0.000 2.144 40 D HA -0.094 4.416 4.640 -0.217 0.000 0.200 40 D C 2.048 178.371 176.300 0.037 0.000 0.978 40 D CA 0.863 54.876 54.000 0.022 0.000 0.833 40 D CB -0.108 40.699 40.800 0.011 0.000 0.961 40 D HN 0.174 nan 8.370 nan 0.000 0.470 41 L N 0.528 121.799 121.223 0.081 0.000 2.046 41 L HA -0.145 4.065 4.340 -0.217 0.000 0.208 41 L C 2.554 179.519 176.870 0.158 0.000 1.077 41 L CA 0.702 55.640 54.840 0.163 0.000 0.747 41 L CB -0.433 41.762 42.059 0.227 0.000 0.896 41 L HN -0.055 nan 8.230 nan 0.000 0.432 42 V N 0.001 119.994 119.914 0.132 0.000 2.343 42 V HA -0.310 3.680 4.120 -0.217 0.000 0.247 42 V C 2.562 178.578 176.094 -0.131 0.000 1.051 42 V CA 1.841 64.074 62.300 -0.111 0.000 1.036 42 V CB -0.604 31.193 31.823 -0.043 0.000 0.654 42 V HN 0.444 nan 8.190 nan 0.000 0.451 43 K N -0.111 120.258 120.400 -0.052 0.000 2.063 43 K HA -0.215 3.975 4.320 -0.217 0.000 0.208 43 K C 2.202 178.760 176.600 -0.070 0.000 1.048 43 K CA 2.065 58.320 56.287 -0.053 0.000 0.928 43 K CB -0.313 32.173 32.500 -0.024 0.000 0.713 43 K HN 0.509 nan 8.250 nan 0.000 0.442 44 T N 0.769 115.289 114.554 -0.057 0.000 2.746 44 T HA -0.117 4.103 4.350 -0.217 0.000 0.267 44 T C 1.866 176.505 174.700 -0.102 0.000 1.039 44 T CA 1.482 63.547 62.100 -0.060 0.000 1.142 44 T CB -0.142 68.709 68.868 -0.028 0.000 0.866 44 T HN 0.017 nan 8.240 nan 0.000 0.444 45 V N 1.803 121.617 119.914 -0.168 0.000 2.295 45 V HA -0.173 3.817 4.120 -0.217 0.000 0.246 45 V C 2.915 178.888 176.094 -0.201 0.000 1.049 45 V CA 1.683 63.837 62.300 -0.242 0.000 1.024 45 V CB -1.327 30.212 31.823 -0.473 0.000 0.648 45 V HN 0.526 nan 8.190 nan 0.000 0.447 46 A N -0.124 122.583 122.820 -0.188 0.000 1.883 46 A HA -0.288 3.902 4.320 -0.217 0.000 0.217 46 A C 2.168 179.683 177.584 -0.115 0.000 1.186 46 A CA 2.164 54.114 52.037 -0.144 0.000 0.624 46 A CB -0.551 18.380 19.000 -0.115 0.000 0.822 46 A HN 0.644 nan 8.150 nan 0.000 0.444 47 E N -0.603 119.538 120.200 -0.097 0.000 2.204 47 E HA -0.191 4.029 4.350 -0.217 0.000 0.194 47 E C 2.256 178.806 176.600 -0.084 0.000 0.989 47 E CA 1.115 57.466 56.400 -0.081 0.000 0.824 47 E CB -0.143 29.520 29.700 -0.062 0.000 0.756 47 E HN 0.750 nan 8.360 nan 0.000 0.477 48 Q N 0.260 120.009 119.800 -0.086 0.000 2.046 48 Q HA -0.136 4.074 4.340 -0.217 0.000 0.200 48 Q C 2.202 178.146 176.000 -0.094 0.000 0.975 48 Q CA 1.267 57.033 55.803 -0.063 0.000 0.836 48 Q CB -0.128 28.571 28.738 -0.065 0.000 0.896 48 Q HN 0.305 nan 8.270 nan 0.000 0.428 49 M N 0.572 120.091 119.600 -0.135 0.000 2.080 49 M HA -0.250 4.100 4.480 -0.217 0.000 0.260 49 M C 2.286 178.451 176.300 -0.226 0.000 1.068 49 M CA 1.581 56.769 55.300 -0.187 0.000 1.109 49 M CB -0.053 32.447 32.600 -0.168 0.000 1.342 49 M HN 0.016 nan 8.290 nan 0.000 0.405 50 R N 0.223 120.622 120.500 -0.169 0.000 2.083 50 R HA -0.243 3.967 4.340 -0.217 0.000 0.237 50 R C 2.151 178.327 176.300 -0.207 0.000 1.137 50 R CA 2.282 58.285 56.100 -0.163 0.000 0.951 50 R CB -0.532 29.703 30.300 -0.110 0.000 0.851 50 R HN 0.612 nan 8.270 nan 0.000 0.434 51 E N -0.782 119.305 120.200 -0.188 0.000 2.070 51 E HA -0.190 4.030 4.350 -0.217 0.000 0.197 51 E C 1.801 178.115 176.600 -0.477 0.000 1.004 51 E CA 1.601 57.876 56.400 -0.209 0.000 0.805 51 E CB -0.371 29.287 29.700 -0.070 0.000 0.744 51 E HN 0.558 nan 8.360 nan 0.000 0.451 52 G N 1.244 109.632 108.800 -0.687 0.000 2.446 52 G HA2 -0.247 3.583 3.960 -0.217 0.000 0.217 52 G HA3 -0.247 3.583 3.960 -0.217 0.000 0.217 52 G C 1.619 176.082 174.900 -0.727 0.000 1.168 52 G CA 0.933 45.293 45.100 -1.233 0.000 0.771 52 G HN 0.237 nan 8.290 nan 0.000 0.551 53 L N 0.150 121.084 121.223 -0.481 0.000 2.141 53 L HA -0.052 4.158 4.340 -0.217 0.000 0.209 53 L C 2.950 179.670 176.870 -0.251 0.000 1.094 53 L CA 0.262 54.897 54.840 -0.342 0.000 0.763 53 L CB -0.409 41.491 42.059 -0.265 0.000 0.908 53 L HN 0.096 nan 8.230 nan 0.000 0.437 54 V N 0.041 119.808 119.914 -0.245 0.000 2.323 54 V HA -0.225 3.765 4.120 -0.217 0.000 0.244 54 V C 2.753 178.738 176.094 -0.181 0.000 1.041 54 V CA 1.771 63.964 62.300 -0.178 0.000 1.025 54 V CB -0.771 30.960 31.823 -0.154 0.000 0.656 54 V HN 0.452 nan 8.190 nan 0.000 0.451 55 A N -0.290 122.376 122.820 -0.257 0.000 1.933 55 A HA -0.110 4.080 4.320 -0.217 0.000 0.218 55 A C 2.022 179.519 177.584 -0.144 0.000 1.175 55 A CA 1.560 53.484 52.037 -0.188 0.000 0.628 55 A CB -0.525 18.345 19.000 -0.216 0.000 0.814 55 A HN 0.532 nan 8.150 nan 0.000 0.444 56 L N -1.050 120.046 121.223 -0.212 0.000 2.627 56 L HA 0.211 4.421 4.340 -0.217 0.000 0.233 56 L C 1.622 178.436 176.870 -0.093 0.000 1.144 56 L CA 0.461 55.222 54.840 -0.130 0.000 0.892 56 L CB -0.249 41.712 42.059 -0.163 0.000 1.039 56 L HN 0.586 nan 8.230 nan 0.000 0.442 57 G N -0.300 108.445 108.800 -0.092 0.000 2.179 57 G HA2 -0.349 3.481 3.960 -0.217 0.000 0.260 57 G HA3 -0.349 3.481 3.960 -0.217 0.000 0.260 57 G C 0.940 175.810 174.900 -0.051 0.000 0.977 57 G CA 0.447 45.512 45.100 -0.058 0.000 0.641 57 G HN 0.447 nan 8.290 nan 0.000 0.533 58 A N -0.787 121.989 122.820 -0.072 0.000 2.081 58 A HA 0.793 4.983 4.320 -0.217 0.000 0.214 58 A C 1.419 178.981 177.584 -0.037 0.000 1.158 58 A CA 1.887 53.894 52.037 -0.049 0.000 0.724 58 A CB 0.044 19.007 19.000 -0.061 0.000 0.826 58 A HN 2.094 nan 8.150 nan 0.000 0.463 59 A N -0.497 122.288 122.820 -0.058 0.000 2.423 59 A HA 0.557 4.747 4.320 -0.217 0.000 0.304 59 A C -1.406 176.159 177.584 -0.032 0.000 1.104 59 A CA -0.517 51.496 52.037 -0.041 0.000 0.757 59 A CB 0.772 19.735 19.000 -0.061 0.000 1.313 59 A HN 0.074 nan 8.150 nan 0.000 0.423 60 D N 1.682 122.081 120.400 -0.002 0.000 2.317 60 D HA 0.280 4.790 4.640 -0.217 0.000 0.252 60 D C -1.400 174.891 176.300 -0.014 0.000 1.174 60 D CA -1.633 52.387 54.000 0.034 0.000 0.866 60 D CB 1.256 42.106 40.800 0.083 0.000 1.127 60 D HN 0.196 nan 8.370 nan 0.000 0.467 61 P HA -0.080 nan 4.420 nan 0.000 0.234 61 P C 0.187 177.325 177.300 -0.271 0.000 1.167 61 P CA 0.845 63.817 63.100 -0.212 0.000 0.763 61 P CB 0.110 31.630 31.700 -0.300 0.000 0.835 62 H N -0.721 118.337 119.070 -0.020 0.000 2.539 62 H HA 0.410 4.836 4.556 -0.217 0.000 0.269 62 H C 0.890 176.210 175.328 -0.013 0.000 0.980 62 H CA -0.036 56.004 56.048 -0.014 0.000 1.152 62 H CB 0.084 29.840 29.762 -0.011 0.000 1.407 62 H HN 0.116 nan 8.280 nan 0.000 0.564 63 A N 1.251 124.113 122.820 0.071 0.000 2.301 63 A HA 0.416 4.606 4.320 -0.217 0.000 0.312 63 A C 0.769 178.362 177.584 0.015 0.000 1.182 63 A CA -0.522 51.542 52.037 0.044 0.000 0.826 63 A CB 0.201 19.222 19.000 0.035 0.000 1.134 63 A HN 0.372 nan 8.150 nan 0.000 0.501 64 T N 0.451 115.015 114.554 0.016 0.000 2.701 64 T HA 0.274 4.494 4.350 -0.217 0.000 0.303 64 T C 1.329 176.030 174.700 0.001 0.000 1.030 64 T CA -0.190 61.913 62.100 0.005 0.000 1.010 64 T CB 0.085 68.959 68.868 0.010 0.000 1.007 64 T HN 0.404 nan 8.240 nan 0.000 0.532 65 L N 0.151 121.371 121.223 -0.005 0.000 2.042 65 L HA -0.090 4.120 4.340 -0.217 0.000 0.210 65 L C 3.046 179.921 176.870 0.008 0.000 1.076 65 L CA 1.693 56.529 54.840 -0.007 0.000 0.749 65 L CB -0.577 41.474 42.059 -0.014 0.000 0.893 65 L HN 0.792 nan 8.230 nan 0.000 0.432 66 E N -0.403 119.806 120.200 0.015 0.000 2.358 66 E HA -0.151 4.069 4.350 -0.217 0.000 0.195 66 E C 1.741 178.358 176.600 0.029 0.000 1.010 66 E CA 0.505 56.921 56.400 0.026 0.000 0.856 66 E CB 0.140 29.856 29.700 0.027 0.000 0.795 66 E HN 0.552 nan 8.360 nan 0.000 0.504 67 E N 0.410 120.625 120.200 0.025 0.000 2.385 67 E HA -0.008 4.212 4.350 -0.217 0.000 0.194 67 E C 0.226 176.844 176.600 0.030 0.000 1.013 67 E CA -0.267 56.149 56.400 0.028 0.000 0.866 67 E CB 0.298 30.014 29.700 0.026 0.000 0.832 67 E HN 0.027 nan 8.360 nan 0.000 0.500 68 L N 1.071 122.309 121.223 0.024 0.000 2.514 68 L HA 0.036 4.246 4.340 -0.217 0.000 0.280 68 L C 0.134 177.027 176.870 0.039 0.000 1.223 68 L CA 1.191 56.044 54.840 0.022 0.000 0.864 68 L CB 0.988 43.051 42.059 0.007 0.000 1.118 68 L HN -0.159 nan 8.230 nan 0.000 0.494 69 T N 4.758 119.336 114.554 0.040 0.000 2.821 69 T HA 0.698 4.918 4.350 -0.217 0.000 0.306 69 T C -1.161 173.571 174.700 0.054 0.000 1.313 69 T CA -0.450 61.685 62.100 0.059 0.000 1.012 69 T CB 0.791 69.694 68.868 0.058 0.000 1.298 69 T HN 0.592 nan 8.240 nan 0.000 0.502 70 I N -0.148 120.469 120.570 0.078 0.000 2.969 70 I HA 0.630 4.670 4.170 -0.217 0.000 0.307 70 I C 0.120 176.284 176.117 0.078 0.000 1.149 70 I CA -0.989 60.353 61.300 0.071 0.000 1.008 70 I CB 2.133 40.187 38.000 0.090 0.000 1.232 70 I HN 0.389 nan 8.210 nan 0.000 0.435 71 D N 1.589 122.024 120.400 0.058 0.000 2.144 71 D HA -0.049 4.461 4.640 -0.217 0.000 0.200 71 D C 0.667 177.011 176.300 0.072 0.000 0.978 71 D CA 1.718 55.751 54.000 0.054 0.000 0.833 71 D CB 0.284 41.105 40.800 0.036 0.000 0.961 71 D HN 0.570 nan 8.370 nan 0.000 0.470 72 S N -1.424 114.330 115.700 0.089 0.000 2.563 72 S HA 0.147 4.487 4.470 -0.217 0.000 0.279 72 S C 0.071 174.744 174.600 0.122 0.000 1.155 72 S CA -0.811 57.454 58.200 0.108 0.000 0.928 72 S CB 0.240 63.483 63.200 0.072 0.000 1.107 72 S HN -0.024 nan 8.310 nan 0.000 0.462 73 F N 4.302 124.241 119.950 -0.019 0.000 2.126 73 F HA 0.014 4.411 4.527 -0.216 0.000 0.299 73 F C 1.862 177.591 175.800 -0.119 0.000 1.096 73 F CA 2.288 60.210 58.000 -0.130 0.000 1.255 73 F CB -0.169 38.495 39.000 -0.560 0.000 0.997 73 F HN 0.822 nan 8.300 nan 0.000 0.479 74 E N -0.209 119.868 120.200 -0.205 0.000 2.204 74 E HA -0.178 4.042 4.350 -0.217 0.000 0.195 74 E C 2.135 178.650 176.600 -0.141 0.000 0.990 74 E CA 1.312 57.596 56.400 -0.193 0.000 0.821 74 E CB -0.331 29.413 29.700 0.074 0.000 0.750 74 E HN 0.516 nan 8.360 nan 0.000 0.477 75 S N 0.078 115.733 115.700 -0.075 0.000 2.603 75 S HA 0.045 4.385 4.470 -0.217 0.000 0.220 75 S C 0.741 175.308 174.600 -0.055 0.000 0.967 75 S CA -0.317 57.861 58.200 -0.037 0.000 0.920 75 S CB 0.065 63.262 63.200 -0.004 0.000 0.773 75 S HN -0.109 nan 8.310 nan 0.000 0.529 76 V N 2.817 122.668 119.914 -0.106 0.000 2.509 76 V HA 0.286 4.276 4.120 -0.217 0.000 0.284 76 V C 0.140 176.192 176.094 -0.070 0.000 1.047 76 V CA -0.874 61.375 62.300 -0.085 0.000 0.952 76 V CB 1.305 33.097 31.823 -0.052 0.000 0.988 76 V HN 0.307 nan 8.190 nan 0.000 0.469 77 D N 3.325 123.711 120.400 -0.024 0.000 2.348 77 D HA 0.008 4.518 4.640 -0.217 0.000 0.259 77 D C 1.052 177.400 176.300 0.080 0.000 1.296 77 D CA 0.296 54.321 54.000 0.040 0.000 0.931 77 D CB 0.878 41.713 40.800 0.058 0.000 1.067 77 D HN 0.749 nan 8.370 nan 0.000 0.503 78 E N 2.383 122.658 120.200 0.125 0.000 2.106 78 E HA -0.131 4.089 4.350 -0.217 0.000 0.192 78 E C 1.705 178.473 176.600 0.281 0.000 0.984 78 E CA 0.649 57.166 56.400 0.195 0.000 0.806 78 E CB 0.379 30.195 29.700 0.192 0.000 0.750 78 E HN 0.373 nan 8.360 nan 0.000 0.458 79 V N 1.089 121.199 119.914 0.328 0.000 2.343 79 V HA -0.274 3.716 4.120 -0.217 0.000 0.247 79 V C 2.406 178.661 176.094 0.268 0.000 1.051 79 V CA 1.848 64.356 62.300 0.348 0.000 1.036 79 V CB -0.729 31.267 31.823 0.288 0.000 0.654 79 V HN 0.431 nan 8.190 nan 0.000 0.451 80 A N -0.772 122.171 122.820 0.205 0.000 1.933 80 A HA -0.196 3.994 4.320 -0.217 0.000 0.218 80 A C 2.215 179.959 177.584 0.266 0.000 1.175 80 A CA 1.766 53.920 52.037 0.196 0.000 0.628 80 A CB -0.454 18.658 19.000 0.187 0.000 0.814 80 A HN 0.396 nan 8.150 nan 0.000 0.444 81 M N -0.616 119.103 119.600 0.198 0.000 2.149 81 M HA -0.139 4.211 4.480 -0.217 0.000 0.261 81 M C 1.857 178.230 176.300 0.122 0.000 1.064 81 M CA 1.369 56.733 55.300 0.106 0.000 1.102 81 M CB -1.495 31.040 32.600 -0.108 0.000 1.369 81 M HN 0.543 nan 8.290 nan 0.000 0.408 82 H N -0.292 118.841 119.070 0.105 0.000 2.456 82 H HA -0.120 4.307 4.556 -0.216 0.000 0.296 82 H C 1.360 176.706 175.328 0.030 0.000 1.079 82 H CA 1.163 57.292 56.048 0.136 0.000 1.322 82 H CB 0.110 30.001 29.762 0.215 0.000 1.388 82 H HN 0.366 nan 8.280 nan 0.000 0.538 83 D N 0.055 120.513 120.400 0.098 0.000 2.144 83 D HA -0.115 4.395 4.640 -0.217 0.000 0.200 83 D C 1.789 177.957 176.300 -0.219 0.000 0.978 83 D CA 0.903 54.844 54.000 -0.098 0.000 0.833 83 D CB -0.229 40.456 40.800 -0.190 0.000 0.961 83 D HN 0.412 nan 8.370 nan 0.000 0.470 84 Y N 0.492 120.743 120.300 -0.081 0.000 2.243 84 Y HA -0.001 4.419 4.550 -0.217 0.000 0.293 84 Y C 1.171 176.983 175.900 -0.148 0.000 1.124 84 Y CA 0.302 58.334 58.100 -0.114 0.000 1.159 84 Y CB -0.003 38.382 38.460 -0.126 0.000 1.008 84 Y HN -0.279 nan 8.280 nan 0.000 0.527 85 V N 3.152 123.054 119.914 -0.019 0.000 2.389 85 V HA 0.083 4.073 4.120 -0.217 0.000 0.264 85 V C -0.045 175.895 176.094 -0.256 0.000 1.049 85 V CA -0.777 61.463 62.300 -0.100 0.000 0.932 85 V CB 0.616 32.403 31.823 -0.061 0.000 1.011 85 V HN 0.090 nan 8.190 nan 0.000 0.475 86 K N 5.831 126.092 120.400 -0.233 0.000 2.518 86 K HA 0.152 4.342 4.320 -0.217 0.000 0.244 86 K C 0.751 177.193 176.600 -0.263 0.000 1.232 86 K CA -0.142 55.968 56.287 -0.294 0.000 1.189 86 K CB -0.288 32.109 32.500 -0.171 0.000 1.737 86 K HN 0.820 nan 8.250 nan 0.000 0.333 87 Y N -0.840 119.383 120.300 -0.128 0.000 2.242 87 Y HA -0.091 4.329 4.550 -0.217 0.000 0.291 87 Y C 1.233 177.047 175.900 -0.144 0.000 1.137 87 Y CA 0.639 58.581 58.100 -0.264 0.000 1.181 87 Y CB -0.424 37.904 38.460 -0.218 0.000 0.989 87 Y HN 0.137 nan 8.280 nan 0.000 0.527 88 D N 1.178 121.666 120.400 0.147 0.000 2.117 88 D HA -0.153 4.357 4.640 -0.217 0.000 0.197 88 D C 2.330 178.713 176.300 0.139 0.000 0.987 88 D CA 1.688 55.857 54.000 0.282 0.000 0.829 88 D CB -0.411 40.496 40.800 0.179 0.000 0.961 88 D HN 0.510 nan 8.370 nan 0.000 0.460 89 A N 0.445 123.279 122.820 0.024 0.000 1.933 89 A HA -0.162 4.028 4.320 -0.217 0.000 0.218 89 A C 2.056 179.637 177.584 -0.004 0.000 1.175 89 A CA 0.904 52.940 52.037 -0.002 0.000 0.628 89 A CB -0.855 18.126 19.000 -0.032 0.000 0.814 89 A HN 0.245 nan 8.150 nan 0.000 0.444 90 F N -0.819 119.035 119.950 -0.158 0.000 2.060 90 F HA -0.138 4.255 4.527 -0.223 0.000 0.295 90 F C 2.069 177.801 175.800 -0.114 0.000 1.120 90 F CA 1.730 59.597 58.000 -0.221 0.000 1.205 90 F CB -0.575 38.177 39.000 -0.413 0.000 0.986 90 F HN 0.387 nan 8.300 nan 0.000 0.470 91 W N 0.553 121.914 121.300 0.102 0.000 2.350 91 W HA -0.198 4.327 4.660 -0.225 0.000 0.289 91 W C 1.597 177.998 176.519 -0.197 0.000 1.215 91 W CA 1.045 58.390 57.345 -0.001 0.000 1.236 91 W CB -0.664 28.923 29.460 0.213 0.000 1.130 91 W HN 0.052 nan 8.180 nan 0.000 0.541 92 N N -0.256 118.491 118.700 0.077 0.000 2.270 92 N HA -0.047 4.563 4.740 -0.217 0.000 0.198 92 N C 0.228 175.671 175.510 -0.113 0.000 1.117 92 N CA -0.120 52.919 53.050 -0.019 0.000 0.845 92 N CB -0.159 38.341 38.487 0.021 0.000 0.980 92 N HN -0.031 nan 8.380 nan 0.000 0.486 93 N N 1.731 120.310 118.700 -0.202 0.000 2.458 93 N HA -0.008 4.602 4.740 -0.217 0.000 0.258 93 N C -1.689 173.688 175.510 -0.222 0.000 1.219 93 N CA -1.106 51.813 53.050 -0.218 0.000 0.902 93 N CB 1.120 39.428 38.487 -0.299 0.000 1.076 93 N HN -0.051 nan 8.380 nan 0.000 0.455 94 P HA -0.180 nan 4.420 nan 0.000 0.217 94 P C 1.386 178.586 177.300 -0.167 0.000 1.151 94 P CA 1.611 64.629 63.100 -0.136 0.000 0.849 94 P CB 0.067 31.712 31.700 -0.093 0.000 0.787 95 S N -2.094 113.495 115.700 -0.185 0.000 2.383 95 S HA -0.137 4.203 4.470 -0.217 0.000 0.227 95 S C 1.892 176.330 174.600 -0.270 0.000 1.026 95 S CA 1.896 59.985 58.200 -0.184 0.000 0.981 95 S CB -1.893 61.215 63.200 -0.152 0.000 0.818 95 S HN 0.117 nan 8.310 nan 0.000 0.472 96 T N 3.117 117.422 114.554 -0.416 0.000 2.737 96 T HA 0.098 4.318 4.350 -0.217 0.000 0.265 96 T C 1.768 175.981 174.700 -0.813 0.000 1.038 96 T CA 1.215 62.925 62.100 -0.649 0.000 1.144 96 T CB -0.363 68.007 68.868 -0.830 0.000 0.866 96 T HN 0.250 nan 8.240 nan 0.000 0.434 97 I N 1.573 121.815 120.570 -0.546 0.000 2.208 97 I HA -0.147 3.893 4.170 -0.217 0.000 0.245 97 I C 2.319 178.325 176.117 -0.185 0.000 1.097 97 I CA 1.394 62.487 61.300 -0.344 0.000 1.363 97 I CB -0.929 36.972 38.000 -0.165 0.000 1.051 97 I HN 0.199 nan 8.210 nan 0.000 0.413 98 K N 0.629 120.931 120.400 -0.163 0.000 2.063 98 K HA -0.117 4.073 4.320 -0.217 0.000 0.208 98 K C 2.235 178.820 176.600 -0.025 0.000 1.048 98 K CA 0.984 57.229 56.287 -0.071 0.000 0.928 98 K CB -0.966 31.492 32.500 -0.071 0.000 0.713 98 K HN 0.238 nan 8.250 nan 0.000 0.442 99 V N 1.153 121.022 119.914 -0.075 0.000 2.307 99 V HA -0.206 3.784 4.120 -0.217 0.000 0.245 99 V C 2.271 178.517 176.094 0.254 0.000 1.045 99 V CA 1.493 63.824 62.300 0.051 0.000 1.024 99 V CB -0.591 31.255 31.823 0.039 0.000 0.651 99 V HN 0.022 nan 8.190 nan 0.000 0.449 100 F N 0.929 120.915 119.950 0.059 0.000 2.126 100 F HA -0.135 4.255 4.527 -0.228 0.000 0.299 100 F C 2.507 178.433 175.800 0.210 0.000 1.096 100 F CA 1.205 59.258 58.000 0.089 0.000 1.255 100 F CB -1.219 37.702 39.000 -0.133 0.000 0.997 100 F HN 0.288 nan 8.300 nan 0.000 0.479 101 E N -0.393 119.985 120.200 0.297 0.000 2.077 101 E HA -0.283 3.937 4.350 -0.217 0.000 0.193 101 E C 2.122 178.836 176.600 0.189 0.000 0.989 101 E CA 1.336 57.861 56.400 0.209 0.000 0.800 101 E CB -0.268 29.495 29.700 0.106 0.000 0.746 101 E HN 0.258 nan 8.360 nan 0.000 0.452 102 Q N 0.837 120.726 119.800 0.149 0.000 2.084 102 Q HA -0.142 4.068 4.340 -0.217 0.000 0.202 102 Q C 2.068 178.126 176.000 0.097 0.000 0.978 102 Q CA 1.314 57.178 55.803 0.102 0.000 0.844 102 Q CB -0.181 28.599 28.738 0.070 0.000 0.898 102 Q HN 0.119 nan 8.270 nan 0.000 0.426 103 V N -0.125 119.872 119.914 0.138 0.000 2.261 103 V HA -0.220 3.770 4.120 -0.217 0.000 0.246 103 V C 1.899 177.932 176.094 -0.102 0.000 1.047 103 V CA 2.013 64.314 62.300 0.002 0.000 1.015 103 V CB -0.642 31.205 31.823 0.040 0.000 0.642 103 V HN 0.333 nan 8.190 nan 0.000 0.446 104 F N 0.594 120.567 119.950 0.040 0.000 2.367 104 F HA 0.269 4.671 4.527 -0.208 0.000 0.298 104 F C 2.012 177.825 175.800 0.022 0.000 1.094 104 F CA 1.056 59.064 58.000 0.013 0.000 1.409 104 F CB -0.548 38.470 39.000 0.030 0.000 1.064 104 F HN 0.324 nan 8.300 nan 0.000 0.528 105 G N 0.904 109.820 108.800 0.193 0.000 2.160 105 G HA2 -0.279 3.551 3.960 -0.217 0.000 0.251 105 G HA3 -0.279 3.551 3.960 -0.217 0.000 0.251 105 G C -0.066 174.909 174.900 0.125 0.000 1.008 105 G CA 0.538 45.713 45.100 0.126 0.000 0.724 105 G HN 0.520 nan 8.290 nan 0.000 0.514 106 E N -1.900 118.392 120.200 0.153 0.000 2.416 106 E HA 0.570 4.790 4.350 -0.217 0.000 0.280 106 E C -3.294 173.352 176.600 0.077 0.000 1.055 106 E CA -2.319 54.141 56.400 0.101 0.000 0.825 106 E CB 0.605 30.362 29.700 0.095 0.000 1.312 106 E HN 0.030 nan 8.360 nan 0.000 0.452 107 P HA 0.050 nan 4.420 nan 0.000 0.267 107 P C -0.535 176.744 177.300 -0.034 0.000 1.200 107 P CA -0.198 62.912 63.100 0.017 0.000 0.772 107 P CB 0.573 32.285 31.700 0.020 0.000 0.855 108 V N -0.017 119.867 119.914 -0.050 0.000 3.046 108 V HA 0.724 4.714 4.120 -0.217 0.000 0.316 108 V C -1.127 174.961 176.094 -0.011 0.000 1.104 108 V CA -1.012 61.199 62.300 -0.149 0.000 1.006 108 V CB 2.111 33.773 31.823 -0.269 0.000 1.058 108 V HN 0.357 nan 8.190 nan 0.000 0.440 109 F N 1.927 121.772 119.950 -0.175 0.000 2.518 109 F HA 0.796 5.194 4.527 -0.216 0.000 0.323 109 F C -0.615 175.143 175.800 -0.069 0.000 1.129 109 F CA -0.735 57.213 58.000 -0.087 0.000 0.920 109 F CB 1.910 40.867 39.000 -0.072 0.000 1.160 109 F HN 0.516 nan 8.300 nan 0.000 0.440 110 V N 6.747 126.219 119.914 -0.736 0.000 2.432 110 V HA 0.191 4.181 4.120 -0.217 0.000 0.275 110 V C 0.037 175.750 176.094 -0.635 0.000 1.043 110 V CA -0.683 61.298 62.300 -0.532 0.000 0.925 110 V CB 0.475 32.122 31.823 -0.293 0.000 0.985 110 V HN 0.552 nan 8.190 nan 0.000 0.466 111 F N 4.035 123.708 119.950 -0.462 0.000 2.629 111 F HA 0.041 4.440 4.527 -0.213 0.000 0.369 111 F C 1.363 177.069 175.800 -0.158 0.000 1.125 111 F CA -0.138 57.739 58.000 -0.205 0.000 1.330 111 F CB 0.154 39.068 39.000 -0.144 0.000 1.071 111 F HN 0.356 nan 8.300 nan 0.000 0.595 112 L N 1.553 122.819 121.223 0.072 0.000 2.610 112 L HA 0.011 4.221 4.340 -0.217 0.000 0.232 112 L C 0.713 177.714 176.870 0.218 0.000 1.149 112 L CA 0.283 55.197 54.840 0.124 0.000 0.872 112 L CB -0.745 41.367 42.059 0.089 0.000 0.992 112 L HN 0.532 nan 8.230 nan 0.000 0.447 113 S N -1.216 114.616 115.700 0.220 0.000 2.475 113 S HA 0.627 4.967 4.470 -0.217 0.000 0.298 113 S C -0.146 174.572 174.600 0.197 0.000 1.119 113 S CA -0.568 57.789 58.200 0.262 0.000 1.085 113 S CB 2.149 65.496 63.200 0.245 0.000 1.028 113 S HN -0.034 nan 8.310 nan 0.000 0.489 114 T N 2.134 116.734 114.554 0.076 0.000 2.912 114 T HA 0.547 4.767 4.350 -0.217 0.000 0.299 114 T C -0.702 173.941 174.700 -0.095 0.000 1.052 114 T CA -0.536 61.481 62.100 -0.139 0.000 0.996 114 T CB 1.881 70.382 68.868 -0.612 0.000 1.070 114 T HN 0.667 nan 8.240 nan 0.000 0.465 115 T N 3.515 118.048 114.554 -0.036 0.000 2.795 115 T HA 0.632 4.852 4.350 -0.217 0.000 0.282 115 T C 0.193 174.780 174.700 -0.188 0.000 0.980 115 T CA -0.573 61.479 62.100 -0.080 0.000 1.012 115 T CB 0.098 69.036 68.868 0.117 0.000 0.936 115 T HN 0.562 nan 8.240 nan 0.000 0.457 116 I N 0.889 121.288 120.570 -0.286 0.000 2.441 116 I HA 0.769 4.809 4.170 -0.217 0.000 0.295 116 I C -0.422 175.580 176.117 -0.192 0.000 0.994 116 I CA -1.106 60.057 61.300 -0.229 0.000 1.144 116 I CB 1.515 39.369 38.000 -0.244 0.000 1.314 116 I HN 0.360 nan 8.210 nan 0.000 0.445 117 R N 5.234 125.568 120.500 -0.277 0.000 2.575 117 R HA 0.508 4.718 4.340 -0.217 0.000 0.293 117 R C -1.864 174.113 176.300 -0.538 0.000 0.983 117 R CA -0.804 54.883 56.100 -0.688 0.000 0.887 117 R CB 2.038 31.813 30.300 -0.875 0.000 1.184 117 R HN 0.819 nan 8.270 nan 0.000 0.445 118 Y N 0.199 120.231 120.300 -0.447 0.000 2.517 118 Y HA 0.422 4.842 4.550 -0.218 0.000 0.346 118 Y C -1.590 174.392 175.900 0.136 0.000 1.113 118 Y CA -1.338 56.691 58.100 -0.118 0.000 1.295 118 Y CB 0.393 38.846 38.460 -0.011 0.000 1.094 118 Y HN 0.354 nan 8.280 nan 0.000 0.608 119 Y N 4.024 124.385 120.300 0.102 0.000 2.342 119 Y HA 0.543 4.963 4.550 -0.217 0.000 0.338 119 Y C -2.466 173.534 175.900 0.167 0.000 0.965 119 Y CA -3.818 54.345 58.100 0.105 0.000 1.159 119 Y CB 1.552 40.062 38.460 0.084 0.000 1.157 119 Y HN 0.348 nan 8.280 nan 0.000 0.486 120 P HA 0.057 nan 4.420 nan 0.000 0.274 120 P C 0.103 177.537 177.300 0.223 0.000 1.237 120 P CA -0.335 62.906 63.100 0.236 0.000 0.793 120 P CB 1.309 33.125 31.700 0.192 0.000 0.977 121 S N 0.789 116.591 115.700 0.171 0.000 2.560 121 S HA -0.004 4.336 4.470 -0.217 0.000 0.284 121 S C 0.613 175.295 174.600 0.136 0.000 1.327 121 S CA 0.057 58.353 58.200 0.160 0.000 1.055 121 S CB -0.414 62.857 63.200 0.118 0.000 0.868 121 S HN 0.365 nan 8.310 nan 0.000 0.506 122 Q N 2.449 122.344 119.800 0.158 0.000 2.135 122 Q HA 0.322 4.532 4.340 -0.217 0.000 0.231 122 Q C 0.175 176.224 176.000 0.082 0.000 0.817 122 Q CA -0.425 55.416 55.803 0.063 0.000 1.073 122 Q CB 0.788 29.448 28.738 -0.129 0.000 1.176 122 Q HN 0.829 nan 8.270 nan 0.000 0.478 123 A N 0.413 123.294 122.820 0.102 0.000 2.584 123 A HA 0.308 4.498 4.320 -0.217 0.000 0.239 123 A C 1.403 179.014 177.584 0.045 0.000 1.043 123 A CA 1.293 53.375 52.037 0.076 0.000 0.756 123 A CB -0.391 18.648 19.000 0.064 0.000 0.963 123 A HN 0.674 nan 8.150 nan 0.000 0.511 124 G N 1.301 110.123 108.800 0.036 0.000 2.253 124 G HA2 -0.226 3.604 3.960 -0.217 0.000 0.251 124 G HA3 -0.226 3.604 3.960 -0.217 0.000 0.251 124 G C 0.784 175.688 174.900 0.007 0.000 0.998 124 G CA 0.726 45.838 45.100 0.020 0.000 0.621 124 G HN 1.886 nan 8.290 nan 0.000 0.524 125 S N 0.699 116.397 115.700 -0.003 0.000 2.516 125 S HA 0.375 4.715 4.470 -0.217 0.000 0.282 125 S C 1.434 176.016 174.600 -0.030 0.000 1.286 125 S CA 0.751 58.932 58.200 -0.032 0.000 1.066 125 S CB 0.723 63.876 63.200 -0.080 0.000 0.884 125 S HN 0.436 nan 8.310 nan 0.000 0.491 126 E N 3.243 123.427 120.200 -0.028 0.000 2.216 126 E HA -0.009 4.211 4.350 -0.217 0.000 0.192 126 E C 0.033 176.611 176.600 -0.036 0.000 0.988 126 E CA 0.694 57.080 56.400 -0.023 0.000 0.834 126 E CB 0.188 29.878 29.700 -0.017 0.000 0.772 126 E HN 0.723 nan 8.360 nan 0.000 0.479 127 E N 1.697 121.864 120.200 -0.055 0.000 3.303 127 E HA 0.170 4.390 4.350 -0.217 0.000 0.215 127 E C -2.477 174.047 176.600 -0.126 0.000 1.181 127 E CA -1.558 54.800 56.400 -0.070 0.000 0.998 127 E CB 1.132 30.802 29.700 -0.049 0.000 1.312 127 E HN 0.092 nan 8.360 nan 0.000 0.412 128 P HA 0.063 nan 4.420 nan 0.000 0.272 128 P C -0.325 176.687 177.300 -0.480 0.000 1.223 128 P CA -0.366 62.470 63.100 -0.441 0.000 0.784 128 P CB 1.119 32.447 31.700 -0.619 0.000 0.923 129 S N 1.820 117.177 115.700 -0.572 0.000 2.543 129 S HA 0.316 4.656 4.470 -0.217 0.000 0.299 129 S C -0.146 173.931 174.600 -0.872 0.000 1.125 129 S CA -0.260 57.701 58.200 -0.398 0.000 1.098 129 S CB -0.791 62.372 63.200 -0.061 0.000 1.063 129 S HN 0.290 nan 8.310 nan 0.000 0.493 130 F N 1.944 121.558 119.950 -0.560 0.000 2.683 130 F HA 0.172 4.570 4.527 -0.215 0.000 0.306 130 F C 2.017 177.315 175.800 -0.836 0.000 1.102 130 F CA -0.733 56.760 58.000 -0.844 0.000 1.244 130 F CB -0.203 38.485 39.000 -0.520 0.000 1.029 130 F HN 0.668 nan 8.300 nan 0.000 0.545 131 H N -1.027 117.791 119.070 -0.419 0.000 2.491 131 H HA -0.173 4.254 4.556 -0.216 0.000 0.290 131 H C 1.473 176.756 175.328 -0.076 0.000 1.050 131 H CA 1.655 57.545 56.048 -0.264 0.000 1.309 131 H CB -0.953 28.727 29.762 -0.137 0.000 1.392 131 H HN 0.461 nan 8.280 nan 0.000 0.554 132 Y N 0.721 120.797 120.300 -0.373 0.000 2.546 132 Y HA 0.357 4.777 4.550 -0.218 0.000 0.287 132 Y C 1.038 176.843 175.900 -0.158 0.000 1.158 132 Y CA -0.887 57.102 58.100 -0.185 0.000 1.307 132 Y CB -0.565 37.748 38.460 -0.245 0.000 1.036 132 Y HN -0.038 nan 8.280 nan 0.000 0.532 133 L N 1.244 122.355 121.223 -0.186 0.000 2.470 133 L HA 0.239 4.449 4.340 -0.217 0.000 0.243 133 L C 0.837 177.808 176.870 0.168 0.000 1.227 133 L CA -0.286 54.538 54.840 -0.027 0.000 0.824 133 L CB 0.475 42.469 42.059 -0.108 0.000 1.175 133 L HN 0.273 nan 8.230 nan 0.000 0.503 134 T N -1.401 113.181 114.554 0.047 0.000 2.867 134 T HA 0.523 4.743 4.350 -0.217 0.000 0.282 134 T C -2.418 171.960 174.700 -0.535 0.000 1.000 134 T CA -1.821 60.175 62.100 -0.174 0.000 1.042 134 T CB 1.741 70.576 68.868 -0.056 0.000 0.973 134 T HN 0.318 nan 8.240 nan 0.000 0.465 135 P HA 0.338 nan 4.420 nan 0.000 0.293 135 P C -0.320 176.746 177.300 -0.391 0.000 1.304 135 P CA -0.870 61.551 63.100 -1.132 0.000 0.767 135 P CB 0.424 31.403 31.700 -1.201 0.000 1.247 136 F N 1.256 121.024 119.950 -0.303 0.000 2.623 136 F HA 0.076 4.472 4.527 -0.219 0.000 0.383 136 F C 1.533 177.210 175.800 -0.205 0.000 1.077 136 F CA 1.577 59.425 58.000 -0.253 0.000 1.268 136 F CB -0.408 38.443 39.000 -0.248 0.000 1.053 136 F HN 0.382 nan 8.300 nan 0.000 0.571 137 H N 1.378 120.377 119.070 -0.118 0.000 2.948 137 H HA 0.474 4.901 4.556 -0.215 0.000 0.315 137 H C -1.830 173.587 175.328 0.149 0.000 1.360 137 H CA -1.261 54.795 56.048 0.013 0.000 1.125 137 H CB 1.093 31.001 29.762 0.242 0.000 1.844 137 H HN 0.545 nan 8.280 nan 0.000 0.529 138 Q N 0.267 120.396 119.800 0.548 0.000 2.340 138 Q HA 0.206 4.416 4.340 -0.217 0.000 0.268 138 Q C -0.470 175.993 176.000 0.773 0.000 1.031 138 Q CA -0.772 55.358 55.803 0.545 0.000 0.804 138 Q CB 2.372 31.408 28.738 0.496 0.000 1.286 138 Q HN 0.513 nan 8.270 nan 0.000 0.448 139 D N 1.812 122.730 120.400 0.864 0.000 2.182 139 D HA -0.122 4.388 4.640 -0.217 0.000 0.201 139 D C 1.745 178.561 176.300 0.860 0.000 0.986 139 D CA 1.476 56.018 54.000 0.902 0.000 0.847 139 D CB -0.026 41.273 40.800 0.831 0.000 0.942 139 D HN 0.848 nan 8.370 nan 0.000 0.467 140 G N -0.454 108.835 108.800 0.814 0.000 2.498 140 G HA2 -0.262 3.568 3.960 -0.217 0.000 0.219 140 G HA3 -0.262 3.568 3.960 -0.217 0.000 0.219 140 G C 1.324 176.498 174.900 0.457 0.000 1.119 140 G CA -0.004 45.522 45.100 0.711 0.000 0.766 140 G HN 0.253 nan 8.290 nan 0.000 0.552 141 F N 0.074 120.132 119.950 0.179 0.000 2.293 141 F HA 0.069 4.466 4.527 -0.218 0.000 0.300 141 F C 1.983 177.598 175.800 -0.307 0.000 1.086 141 F CA 0.966 58.817 58.000 -0.249 0.000 1.375 141 F CB 0.186 38.692 39.000 -0.824 0.000 1.045 141 F HN 0.234 nan 8.300 nan 0.000 0.516 142 Y N -0.760 119.651 120.300 0.186 0.000 2.559 142 Y HA 0.313 4.732 4.550 -0.218 0.000 0.279 142 Y C 0.704 176.684 175.900 0.134 0.000 1.117 142 Y CA -0.158 58.009 58.100 0.111 0.000 1.263 142 Y CB 0.241 38.842 38.460 0.236 0.000 1.230 142 Y HN -0.319 nan 8.280 nan 0.000 0.528 143 I N 0.554 121.349 120.570 0.376 0.000 2.359 143 I HA 0.568 4.608 4.170 -0.217 0.000 0.294 143 I C 0.510 176.821 176.117 0.325 0.000 0.987 143 I CA -0.114 61.340 61.300 0.258 0.000 1.225 143 I CB 1.241 39.214 38.000 -0.045 0.000 1.366 143 I HN 0.225 nan 8.210 nan 0.000 0.466 144 G N 6.180 115.136 108.800 0.260 0.000 2.364 144 G HA2 0.236 4.066 3.960 -0.217 0.000 0.286 144 G HA3 0.236 4.066 3.960 -0.217 0.000 0.286 144 G C -2.579 172.470 174.900 0.249 0.000 1.241 144 G CA -0.284 44.995 45.100 0.297 0.000 0.887 144 G HN 0.324 nan 8.290 nan 0.000 0.484 145 P HA 0.013 nan 4.420 nan 0.000 0.220 145 P C 0.381 177.817 177.300 0.227 0.000 1.152 145 P CA 0.495 63.706 63.100 0.184 0.000 0.812 145 P CB -0.323 31.430 31.700 0.088 0.000 0.792 146 N N 1.315 120.185 118.700 0.283 0.000 2.454 146 N HA -0.059 4.551 4.740 -0.217 0.000 0.254 146 N C 0.312 176.025 175.510 0.339 0.000 1.228 146 N CA 0.343 53.557 53.050 0.272 0.000 0.900 146 N CB 0.615 39.274 38.487 0.286 0.000 1.089 146 N HN 0.097 nan 8.380 nan 0.000 0.449 147 Q N 0.376 120.283 119.800 0.177 0.000 2.155 147 Q HA 0.031 4.241 4.340 -0.217 0.000 0.220 147 Q C -0.233 175.593 176.000 -0.291 0.000 0.819 147 Q CA -0.074 55.715 55.803 -0.023 0.000 1.032 147 Q CB 0.242 28.974 28.738 -0.010 0.000 1.151 147 Q HN 0.782 nan 8.270 nan 0.000 0.487 148 D N -0.391 119.971 120.400 -0.064 0.000 2.340 148 D HA -0.019 4.491 4.640 -0.217 0.000 0.217 148 D C 0.648 176.982 176.300 0.057 0.000 1.081 148 D CA -0.447 53.526 54.000 -0.047 0.000 0.842 148 D CB -0.522 40.330 40.800 0.087 0.000 0.934 148 D HN 0.087 nan 8.370 nan 0.000 0.511 149 F N 1.153 121.177 119.950 0.124 0.000 2.440 149 F HA 0.554 4.950 4.527 -0.218 0.000 0.323 149 F C 0.352 176.202 175.800 0.083 0.000 1.192 149 F CA -1.034 57.048 58.000 0.136 0.000 1.252 149 F CB 0.557 39.621 39.000 0.107 0.000 1.214 149 F HN -0.345 nan 8.300 nan 0.000 0.578 150 R N 0.288 120.978 120.500 0.316 0.000 2.744 150 R HA 0.439 4.649 4.340 -0.217 0.000 0.279 150 R C -1.163 175.180 176.300 0.072 0.000 0.977 150 R CA -1.075 55.075 56.100 0.083 0.000 0.906 150 R CB 2.070 32.357 30.300 -0.022 0.000 1.197 150 R HN 0.704 nan 8.270 nan 0.000 0.463 151 T N 2.424 116.800 114.554 -0.297 0.000 2.817 151 T HA 0.343 4.563 4.350 -0.217 0.000 0.293 151 T C -0.611 173.734 174.700 -0.592 0.000 0.964 151 T CA 0.103 61.909 62.100 -0.490 0.000 1.085 151 T CB 0.178 68.541 68.868 -0.841 0.000 0.921 151 T HN 0.228 nan 8.240 nan 0.000 0.502 152 F N 2.404 122.091 119.950 -0.439 0.000 2.402 152 F HA 0.446 4.843 4.527 -0.218 0.000 0.355 152 F C -0.313 175.495 175.800 0.013 0.000 1.123 152 F CA -1.046 56.811 58.000 -0.238 0.000 1.021 152 F CB 1.214 39.993 39.000 -0.369 0.000 1.160 152 F HN 0.593 nan 8.300 nan 0.000 0.451 153 W N 8.057 129.417 121.300 0.101 0.000 2.471 153 W HA 0.708 5.232 4.660 -0.226 0.000 0.318 153 W C -1.396 175.287 176.519 0.274 0.000 1.034 153 W CA -1.065 56.402 57.345 0.203 0.000 1.224 153 W CB 1.241 30.832 29.460 0.218 0.000 1.335 153 W HN 0.390 nan 8.180 nan 0.000 0.452 154 I N 5.830 126.409 120.570 0.015 0.000 2.545 154 I HA 0.692 4.732 4.170 -0.217 0.000 0.292 154 I C -2.543 173.328 176.117 -0.411 0.000 1.040 154 I CA -2.972 58.353 61.300 0.043 0.000 1.068 154 I CB 2.384 40.507 38.000 0.205 0.000 1.251 154 I HN 0.158 nan 8.210 nan 0.000 0.424 155 P HA 0.253 nan 4.420 nan 0.000 0.280 155 P C -0.024 177.208 177.300 -0.114 0.000 1.244 155 P CA -0.344 62.690 63.100 -0.111 0.000 0.784 155 P CB 2.015 33.829 31.700 0.190 0.000 0.913 156 L N 2.905 124.032 121.223 -0.160 0.000 2.298 156 L HA 0.204 4.414 4.340 -0.217 0.000 0.209 156 L C 1.404 178.228 176.870 -0.076 0.000 1.084 156 L CA 0.565 55.311 54.840 -0.157 0.000 0.816 156 L CB -0.174 41.762 42.059 -0.204 0.000 0.967 156 L HN 0.404 nan 8.230 nan 0.000 0.460 157 I N -2.474 118.076 120.570 -0.033 0.000 3.067 157 I HA 0.407 4.447 4.170 -0.217 0.000 0.312 157 I C 0.082 176.234 176.117 0.058 0.000 1.073 157 I CA -1.198 60.109 61.300 0.011 0.000 1.016 157 I CB 1.630 39.638 38.000 0.014 0.000 1.227 157 I HN 0.017 nan 8.210 nan 0.000 0.456 158 R N 1.391 121.934 120.500 0.072 0.000 2.679 158 R HA 0.344 4.554 4.340 -0.217 0.000 0.268 158 R C -0.413 175.963 176.300 0.125 0.000 1.044 158 R CA -0.058 56.105 56.100 0.105 0.000 1.105 158 R CB 0.139 30.491 30.300 0.086 0.000 0.989 158 R HN 0.820 nan 8.270 nan 0.000 0.447 159 T N -0.783 113.867 114.554 0.160 0.000 2.945 159 T HA 0.483 4.703 4.350 -0.217 0.000 0.286 159 T C 0.229 174.992 174.700 0.104 0.000 1.025 159 T CA -0.540 61.662 62.100 0.170 0.000 1.039 159 T CB 1.811 70.837 68.868 0.262 0.000 1.068 159 T HN 0.798 nan 8.240 nan 0.000 0.497 160 T N -0.893 113.721 114.554 0.100 0.000 2.910 160 T HA 0.492 4.712 4.350 -0.217 0.000 0.287 160 T C 1.088 175.835 174.700 0.077 0.000 1.050 160 T CA -1.207 60.924 62.100 0.052 0.000 1.011 160 T CB 1.692 70.590 68.868 0.050 0.000 1.195 160 T HN 0.581 nan 8.240 nan 0.000 0.540 161 R N 0.037 120.550 120.500 0.021 0.000 2.120 161 R HA -0.060 4.150 4.340 -0.217 0.000 0.234 161 R C 1.901 178.266 176.300 0.110 0.000 1.123 161 R CA 1.628 57.772 56.100 0.074 0.000 0.975 161 R CB -0.203 30.092 30.300 -0.009 0.000 0.866 161 R HN 0.679 nan 8.270 nan 0.000 0.446 162 E N -0.429 119.808 120.200 0.063 0.000 2.170 162 E HA -0.078 4.142 4.350 -0.217 0.000 0.191 162 E C 1.892 178.525 176.600 0.056 0.000 0.981 162 E CA 1.289 57.714 56.400 0.041 0.000 0.830 162 E CB 0.077 29.797 29.700 0.033 0.000 0.775 162 E HN 0.265 nan 8.360 nan 0.000 0.470 163 S N -0.705 115.050 115.700 0.092 0.000 2.461 163 S HA 0.233 4.573 4.470 -0.217 0.000 0.228 163 S C 1.296 175.969 174.600 0.122 0.000 1.005 163 S CA 0.460 58.727 58.200 0.113 0.000 0.942 163 S CB -0.161 63.116 63.200 0.128 0.000 0.776 163 S HN 0.350 nan 8.310 nan 0.000 0.514 164 G N -0.071 108.806 108.800 0.128 0.000 2.482 164 G HA2 0.406 4.236 3.960 -0.217 0.000 0.214 164 G HA3 0.406 4.236 3.960 -0.217 0.000 0.214 164 G C 0.231 175.203 174.900 0.122 0.000 1.271 164 G CA -0.355 44.745 45.100 0.000 0.000 0.944 164 G HN 1.899 nan 8.290 nan 0.000 0.568 165 G N -2.588 106.234 108.800 0.037 0.000 2.240 165 G HA2 0.504 4.334 3.960 -0.217 0.000 0.199 165 G HA3 0.504 4.334 3.960 -0.217 0.000 0.199 165 G C -0.614 174.183 174.900 -0.171 0.000 1.342 165 G CA 0.940 46.113 45.100 0.122 0.000 1.145 165 G HN 2.224 nan 8.290 nan 0.000 0.477 166 V N 0.906 120.530 119.914 -0.482 0.000 2.555 166 V HA 0.840 4.830 4.120 -0.217 0.000 0.302 166 V C 0.310 176.222 176.094 -0.303 0.000 1.038 166 V CA 0.439 62.490 62.300 -0.415 0.000 0.887 166 V CB 1.065 32.550 31.823 -0.564 0.000 0.991 166 V HN 2.222 nan 8.190 nan 0.000 0.434 167 A N 7.142 129.801 122.820 -0.269 0.000 2.324 167 A HA 0.880 5.070 4.320 -0.217 0.000 0.330 167 A C -1.052 176.444 177.584 -0.147 0.000 1.165 167 A CA -0.686 51.247 52.037 -0.174 0.000 0.813 167 A CB 1.017 19.892 19.000 -0.208 0.000 1.197 167 A HN 0.867 nan 8.150 nan 0.000 0.484 168 L N 1.720 122.874 121.223 -0.116 0.000 2.341 168 L HA 0.632 4.842 4.340 -0.217 0.000 0.278 168 L C 0.424 177.266 176.870 -0.047 0.000 1.005 168 L CA -0.784 53.956 54.840 -0.166 0.000 0.818 168 L CB 2.014 43.855 42.059 -0.363 0.000 1.259 168 L HN 0.778 nan 8.230 nan 0.000 0.418 169 A N 1.709 124.533 122.820 0.006 0.000 2.415 169 A HA 0.156 4.346 4.320 -0.217 0.000 0.309 169 A C -0.101 177.478 177.584 -0.007 0.000 1.356 169 A CA -0.381 51.649 52.037 -0.011 0.000 0.998 169 A CB -0.223 18.711 19.000 -0.109 0.000 1.145 169 A HN 0.713 nan 8.150 nan 0.000 0.545 170 D N 2.683 123.104 120.400 0.035 0.000 2.581 170 D HA 0.235 4.745 4.640 -0.217 0.000 0.238 170 D C 1.488 177.842 176.300 0.091 0.000 1.145 170 D CA 2.081 56.165 54.000 0.139 0.000 0.866 170 D CB 0.195 41.138 40.800 0.237 0.000 1.151 170 D HN 1.131 nan 8.370 nan 0.000 0.500 171 G N 2.896 111.781 108.800 0.141 0.000 2.155 171 G HA2 -0.318 3.512 3.960 -0.217 0.000 0.257 171 G HA3 -0.318 3.512 3.960 -0.217 0.000 0.257 171 G C 0.858 175.817 174.900 0.099 0.000 0.983 171 G CA 0.922 46.093 45.100 0.118 0.000 0.676 171 G HN 0.844 nan 8.290 nan 0.000 0.528 172 S N 0.466 116.230 115.700 0.107 0.000 2.701 172 S HA 0.114 4.454 4.470 -0.217 0.000 0.220 172 S C 1.480 176.108 174.600 0.047 0.000 0.954 172 S CA 0.816 59.020 58.200 0.005 0.000 0.936 172 S CB -0.399 62.768 63.200 -0.055 0.000 0.777 172 S HN 0.991 nan 8.310 nan 0.000 0.518 173 H N 0.319 119.318 119.070 -0.119 0.000 2.549 173 H HA 0.415 4.844 4.556 -0.212 0.000 0.279 173 H C 0.970 176.182 175.328 -0.193 0.000 1.018 173 H CA -0.485 55.483 56.048 -0.134 0.000 1.175 173 H CB -0.301 29.261 29.762 -0.334 0.000 1.485 173 H HN 0.401 nan 8.280 nan 0.000 0.543 174 R N 1.178 121.364 120.500 -0.524 0.000 2.397 174 R HA 0.180 4.390 4.340 -0.217 0.000 0.241 174 R C 0.813 176.987 176.300 -0.210 0.000 0.914 174 R CA 0.036 55.848 56.100 -0.479 0.000 1.071 174 R CB 0.543 30.512 30.300 -0.552 0.000 1.116 174 R HN 0.306 nan 8.270 nan 0.000 0.524 175 R N -0.498 119.925 120.500 -0.129 0.000 2.690 175 R HA 0.328 4.538 4.340 -0.217 0.000 0.419 175 R C 0.149 176.414 176.300 -0.057 0.000 1.090 175 R CA 0.126 56.176 56.100 -0.083 0.000 1.064 175 R CB 0.531 30.774 30.300 -0.095 0.000 1.391 175 R HN 0.086 nan 8.270 nan 0.000 0.586 176 G N 1.914 110.702 108.800 -0.019 0.000 2.645 176 G HA2 -0.318 3.512 3.960 -0.217 0.000 0.239 176 G HA3 -0.318 3.512 3.960 -0.217 0.000 0.239 176 G C -1.075 173.634 174.900 -0.317 0.000 1.331 176 G CA -0.399 44.617 45.100 -0.141 0.000 0.890 176 G HN 0.330 nan 8.290 nan 0.000 0.572 177 K N 0.787 120.976 120.400 -0.351 0.000 2.298 177 K HA 0.419 4.609 4.320 -0.217 0.000 0.280 177 K C 0.971 177.560 176.600 -0.018 0.000 1.032 177 K CA -0.041 56.154 56.287 -0.153 0.000 0.958 177 K CB 0.716 33.200 32.500 -0.026 0.000 0.978 177 K HN 0.511 nan 8.250 nan 0.000 0.472 178 R N 1.014 121.536 120.500 0.036 0.000 2.691 178 R HA 0.140 4.350 4.340 -0.217 0.000 0.259 178 R C -0.566 175.751 176.300 0.027 0.000 1.048 178 R CA -1.041 55.049 56.100 -0.017 0.000 1.086 178 R CB 0.613 30.850 30.300 -0.105 0.000 1.166 178 R HN 0.542 nan 8.270 nan 0.000 0.526 179 D N 1.140 121.513 120.400 -0.045 0.000 2.382 179 D HA 0.025 4.535 4.640 -0.217 0.000 0.259 179 D C -0.908 175.305 176.300 -0.144 0.000 1.224 179 D CA 0.275 54.255 54.000 -0.033 0.000 0.894 179 D CB 0.306 41.081 40.800 -0.040 0.000 1.127 179 D HN 0.276 nan 8.370 nan 0.000 0.487 180 H N 2.162 121.016 119.070 -0.360 0.000 2.597 180 H HA 0.418 4.844 4.556 -0.218 0.000 0.303 180 H C -0.271 174.937 175.328 -0.201 0.000 1.057 180 H CA -0.669 55.118 56.048 -0.434 0.000 1.261 180 H CB 0.853 29.976 29.762 -1.064 0.000 1.397 180 H HN 0.003 nan 8.280 nan 0.000 0.461 181 V N 3.276 123.176 119.914 -0.024 0.000 2.667 181 V HA 0.160 4.150 4.120 -0.217 0.000 0.308 181 V C 0.241 176.371 176.094 0.061 0.000 1.048 181 V CA -1.259 61.057 62.300 0.028 0.000 0.928 181 V CB 2.129 33.961 31.823 0.014 0.000 1.004 181 V HN 0.480 nan 8.190 nan 0.000 0.444 182 L N 3.649 124.923 121.223 0.084 0.000 2.525 182 L HA 0.196 4.406 4.340 -0.217 0.000 0.278 182 L C 0.181 177.116 176.870 0.109 0.000 1.218 182 L CA 1.054 55.959 54.840 0.108 0.000 0.878 182 L CB -0.163 41.957 42.059 0.101 0.000 1.127 182 L HN 0.855 nan 8.230 nan 0.000 0.492 183 N N 3.007 121.795 118.700 0.147 0.000 2.480 183 N HA 0.151 4.761 4.740 -0.217 0.000 0.289 183 N C 0.177 175.796 175.510 0.181 0.000 1.073 183 N CA -0.397 52.759 53.050 0.176 0.000 0.885 183 N CB 1.290 39.932 38.487 0.258 0.000 1.421 183 N HN 0.551 nan 8.380 nan 0.000 0.503 184 E N 0.901 121.171 120.200 0.116 0.000 2.338 184 E HA -0.082 4.138 4.350 -0.217 0.000 0.197 184 E C 1.225 177.846 176.600 0.036 0.000 1.007 184 E CA 0.744 57.191 56.400 0.077 0.000 0.849 184 E CB 0.117 29.844 29.700 0.045 0.000 0.774 184 E HN 0.693 nan 8.360 nan 0.000 0.506 185 S N -0.646 115.058 115.700 0.006 0.000 2.558 185 S HA 0.071 4.411 4.470 -0.217 0.000 0.217 185 S C 0.434 174.806 174.600 -0.381 0.000 0.975 185 S CA -0.271 57.814 58.200 -0.191 0.000 0.912 185 S CB -0.128 62.898 63.200 -0.290 0.000 0.776 185 S HN -0.036 nan 8.310 nan 0.000 0.526 186 F N 1.816 121.799 119.950 0.055 0.000 2.482 186 F HA 0.657 5.054 4.527 -0.216 0.000 0.331 186 F C 0.603 176.462 175.800 0.098 0.000 1.115 186 F CA -0.913 57.126 58.000 0.066 0.000 0.955 186 F CB 1.716 40.735 39.000 0.031 0.000 1.136 186 F HN -0.157 nan 8.300 nan 0.000 0.452 187 R N 1.885 122.560 120.500 0.292 0.000 2.771 187 R HA 0.692 4.902 4.340 -0.217 0.000 0.274 187 R C -1.217 175.210 176.300 0.211 0.000 0.987 187 R CA -1.239 54.997 56.100 0.227 0.000 0.908 187 R CB 3.276 33.661 30.300 0.142 0.000 1.213 187 R HN 0.610 nan 8.270 nan 0.000 0.468 188 R N 1.832 122.427 120.500 0.158 0.000 2.533 188 R HA 0.251 4.461 4.340 -0.217 0.000 0.288 188 R C -0.997 175.348 176.300 0.076 0.000 1.039 188 R CA -0.435 55.660 56.100 -0.008 0.000 0.909 188 R CB 0.714 30.987 30.300 -0.044 0.000 1.195 188 R HN 0.636 nan 8.270 nan 0.000 0.438 189 F N 2.820 122.877 119.950 0.178 0.000 3.093 189 F HA -0.234 4.163 4.527 -0.216 0.000 0.287 189 F C 1.164 176.931 175.800 -0.055 0.000 0.882 189 F CA 1.377 59.448 58.000 0.117 0.000 1.063 189 F CB -1.748 37.358 39.000 0.178 0.000 1.097 189 F HN 1.031 nan 8.300 nan 0.000 0.604 190 G N -1.752 107.061 108.800 0.022 0.000 2.179 190 G HA2 -0.315 3.515 3.960 -0.217 0.000 0.260 190 G HA3 -0.315 3.515 3.960 -0.217 0.000 0.260 190 G C 0.076 174.820 174.900 -0.260 0.000 0.977 190 G CA 0.316 45.318 45.100 -0.165 0.000 0.641 190 G HN 0.711 nan 8.290 nan 0.000 0.533 191 H N 1.053 120.215 119.070 0.152 0.000 2.472 191 H HA 0.438 4.864 4.556 -0.217 0.000 0.338 191 H C -2.225 173.188 175.328 0.141 0.000 1.133 191 H CA -1.617 54.514 56.048 0.139 0.000 1.216 191 H CB 1.869 31.729 29.762 0.163 0.000 1.497 191 H HN 0.156 nan 8.280 nan 0.000 0.500 192 P HA 0.004 nan 4.420 nan 0.000 0.269 192 P C -0.056 177.381 177.300 0.228 0.000 1.215 192 P CA -0.119 63.105 63.100 0.207 0.000 0.780 192 P CB 1.084 32.884 31.700 0.167 0.000 0.898 193 V N 0.197 120.250 119.914 0.231 0.000 3.113 193 V HA 0.636 4.626 4.120 -0.217 0.000 0.316 193 V C -0.057 176.163 176.094 0.211 0.000 1.125 193 V CA -1.355 61.084 62.300 0.231 0.000 1.026 193 V CB 1.867 33.815 31.823 0.209 0.000 1.080 193 V HN 0.337 nan 8.190 nan 0.000 0.444 194 R N 0.850 121.493 120.500 0.238 0.000 2.404 194 R HA 0.758 4.968 4.340 -0.217 0.000 0.291 194 R C 0.074 176.450 176.300 0.128 0.000 1.025 194 R CA 0.195 56.402 56.100 0.180 0.000 0.991 194 R CB 1.584 32.002 30.300 0.196 0.000 1.053 194 R HN 1.191 nan 8.270 nan 0.000 0.479 195 G N 1.923 110.729 108.800 0.010 0.000 2.690 195 G HA2 0.451 4.281 3.960 -0.217 0.000 0.293 195 G HA3 0.451 4.281 3.960 -0.217 0.000 0.293 195 G C -0.741 174.028 174.900 -0.217 0.000 1.399 195 G CA -0.893 44.137 45.100 -0.116 0.000 0.890 195 G HN 0.432 nan 8.290 nan 0.000 0.485 196 I N 2.092 122.457 120.570 -0.342 0.000 2.436 196 I HA 0.190 4.230 4.170 -0.217 0.000 0.289 196 I C -1.971 174.074 176.117 -0.121 0.000 1.083 196 I CA -1.536 59.565 61.300 -0.332 0.000 1.372 196 I CB 1.362 39.093 38.000 -0.449 0.000 1.408 196 I HN 0.116 nan 8.210 nan 0.000 0.516 197 P HA 0.119 nan 4.420 nan 0.000 0.268 197 P C -2.067 175.195 177.300 -0.064 0.000 1.205 197 P CA -1.267 61.814 63.100 -0.031 0.000 0.771 197 P CB 0.100 31.780 31.700 -0.034 0.000 0.858 198 P HA -0.200 nan 4.420 nan 0.000 0.220 198 P C 1.565 178.795 177.300 -0.117 0.000 1.144 198 P CA 1.544 64.619 63.100 -0.041 0.000 0.800 198 P CB -0.251 31.510 31.700 0.102 0.000 0.772 199 T N -1.074 113.431 114.554 -0.081 0.000 2.881 199 T HA -0.196 4.024 4.350 -0.217 0.000 0.270 199 T C 1.604 176.232 174.700 -0.120 0.000 1.068 199 T CA 1.368 63.417 62.100 -0.084 0.000 1.131 199 T CB -0.492 68.343 68.868 -0.056 0.000 0.871 199 T HN 0.079 nan 8.240 nan 0.000 0.479 200 E N -0.056 120.049 120.200 -0.158 0.000 2.489 200 E HA 0.141 4.361 4.350 -0.217 0.000 0.193 200 E C -0.399 176.061 176.600 -0.233 0.000 1.057 200 E CA -0.073 56.222 56.400 -0.175 0.000 0.866 200 E CB 0.347 29.941 29.700 -0.176 0.000 0.916 200 E HN 0.282 nan 8.360 nan 0.000 0.500 201 V N 1.219 120.961 119.914 -0.287 0.000 2.417 201 V HA 0.244 4.234 4.120 -0.217 0.000 0.291 201 V C 0.096 176.054 176.094 -0.228 0.000 1.024 201 V CA -0.772 61.327 62.300 -0.335 0.000 0.861 201 V CB 1.417 32.891 31.823 -0.581 0.000 0.985 201 V HN 0.159 nan 8.190 nan 0.000 0.436 202 S N 2.797 118.379 115.700 -0.197 0.000 2.585 202 S HA 0.114 4.454 4.470 -0.217 0.000 0.273 202 S C 1.207 175.713 174.600 -0.157 0.000 1.339 202 S CA 0.139 58.244 58.200 -0.158 0.000 1.028 202 S CB 1.017 64.125 63.200 -0.153 0.000 0.906 202 S HN 0.903 nan 8.310 nan 0.000 0.528 203 E N 1.525 121.652 120.200 -0.121 0.000 2.118 203 E HA -0.206 4.014 4.350 -0.217 0.000 0.195 203 E C 0.715 177.201 176.600 -0.189 0.000 0.992 203 E CA 1.869 58.211 56.400 -0.097 0.000 0.804 203 E CB -0.174 29.497 29.700 -0.049 0.000 0.741 203 E HN 0.815 nan 8.360 nan 0.000 0.458 204 D N 0.473 120.722 120.400 -0.252 0.000 2.312 204 D HA -0.069 4.441 4.640 -0.217 0.000 0.211 204 D C 0.039 175.936 176.300 -0.672 0.000 0.964 204 D CA 0.658 54.396 54.000 -0.437 0.000 0.877 204 D CB 0.074 40.735 40.800 -0.232 0.000 0.924 204 D HN 0.218 nan 8.370 nan 0.000 0.515 205 E N 1.420 121.377 120.200 -0.405 0.000 2.110 205 E HA 0.023 4.243 4.350 -0.217 0.000 0.300 205 E C -0.417 176.057 176.600 -0.210 0.000 1.278 205 E CA -0.298 55.934 56.400 -0.280 0.000 1.365 205 E CB 0.009 29.592 29.700 -0.195 0.000 1.283 205 E HN 0.348 nan 8.360 nan 0.000 0.490 206 H N 1.226 120.295 119.070 -0.002 0.000 3.064 206 H HA -0.036 4.389 4.556 -0.219 0.000 0.329 206 H C 0.416 175.745 175.328 0.002 0.000 1.020 206 H CA 0.360 56.410 56.048 0.003 0.000 1.402 206 H CB 0.503 30.276 29.762 0.018 0.000 1.379 206 H HN 0.337 nan 8.280 nan 0.000 0.594 207 L N 5.043 126.341 121.223 0.124 0.000 2.315 207 L HA 0.138 4.348 4.340 -0.217 0.000 0.283 207 L C 0.018 176.897 176.870 0.016 0.000 1.089 207 L CA -0.125 54.759 54.840 0.073 0.000 0.833 207 L CB 0.221 42.331 42.059 0.085 0.000 1.170 207 L HN 0.274 nan 8.230 nan 0.000 0.442 208 L N 4.256 125.462 121.223 -0.029 0.000 2.329 208 L HA 0.531 4.741 4.340 -0.217 0.000 0.279 208 L C -0.800 175.945 176.870 -0.208 0.000 1.014 208 L CA -0.800 53.965 54.840 -0.125 0.000 0.814 208 L CB 1.609 43.605 42.059 -0.106 0.000 1.257 208 L HN 0.524 nan 8.230 nan 0.000 0.424 209 H N 1.235 119.964 119.070 -0.569 0.000 3.099 209 H HA 0.565 4.993 4.556 -0.213 0.000 0.342 209 H C -1.750 173.080 175.328 -0.829 0.000 1.054 209 H CA -0.332 55.254 56.048 -0.770 0.000 1.328 209 H CB 1.905 31.437 29.762 -0.384 0.000 1.876 209 H HN 0.550 nan 8.280 nan 0.000 0.495 210 S N 5.052 119.732 115.700 -1.701 0.000 2.569 210 S HA 0.470 4.810 4.470 -0.217 0.000 0.280 210 S C -2.783 171.344 174.600 -0.788 0.000 1.111 210 S CA -1.346 56.198 58.200 -1.094 0.000 0.887 210 S CB 2.027 64.611 63.200 -1.027 0.000 1.095 210 S HN 0.562 nan 8.310 nan 0.000 0.476 211 P HA 0.257 nan 4.420 nan 0.000 0.266 211 P C -0.984 176.318 177.300 0.004 0.000 1.195 211 P CA 0.241 63.249 63.100 -0.152 0.000 0.768 211 P CB 0.304 31.966 31.700 -0.064 0.000 0.838 212 M N 1.462 121.140 119.600 0.131 0.000 2.591 212 M HA 0.382 4.732 4.480 -0.217 0.000 0.306 212 M C -0.083 176.361 176.300 0.240 0.000 1.190 212 M CA -0.758 54.712 55.300 0.283 0.000 0.889 212 M CB 2.468 35.301 32.600 0.389 0.000 1.728 212 M HN 0.178 nan 8.290 nan 0.000 0.458 213 E N 1.526 121.873 120.200 0.245 0.000 2.244 213 E HA 0.510 4.730 4.350 -0.217 0.000 0.266 213 E C -2.539 174.157 176.600 0.160 0.000 0.914 213 E CA -1.937 54.563 56.400 0.167 0.000 0.794 213 E CB 1.404 31.184 29.700 0.133 0.000 1.210 213 E HN 0.222 nan 8.360 nan 0.000 0.414 214 P HA 0.036 nan 4.420 nan 0.000 0.264 214 P C 0.728 178.086 177.300 0.097 0.000 1.183 214 P CA 1.034 64.182 63.100 0.080 0.000 0.763 214 P CB 0.397 32.119 31.700 0.037 0.000 0.807 215 G N 1.836 110.708 108.800 0.120 0.000 2.259 215 G HA2 -0.161 3.669 3.960 -0.217 0.000 0.217 215 G HA3 -0.161 3.669 3.960 -0.217 0.000 0.217 215 G C -0.125 174.872 174.900 0.161 0.000 1.001 215 G CA -0.331 44.848 45.100 0.132 0.000 0.627 215 G HN 0.506 nan 8.290 nan 0.000 0.501 216 D N 0.460 120.980 120.400 0.201 0.000 2.312 216 D HA 0.691 5.201 4.640 -0.217 0.000 0.248 216 D C 0.581 177.085 176.300 0.340 0.000 1.086 216 D CA 0.158 54.309 54.000 0.252 0.000 0.948 216 D CB 1.430 42.462 40.800 0.386 0.000 1.162 216 D HN 0.358 nan 8.370 nan 0.000 0.446 217 I N 0.878 121.660 120.570 0.353 0.000 2.647 217 I HA 0.288 4.328 4.170 -0.217 0.000 0.295 217 I C -1.107 175.246 176.117 0.395 0.000 1.078 217 I CA -1.050 60.495 61.300 0.408 0.000 1.048 217 I CB 2.188 40.429 38.000 0.402 0.000 1.239 217 I HN 0.004 nan 8.210 nan 0.000 0.421 218 L N 7.458 128.900 121.223 0.365 0.000 2.325 218 L HA 0.675 4.885 4.340 -0.217 0.000 0.281 218 L C -1.163 175.741 176.870 0.055 0.000 1.004 218 L CA -0.407 54.544 54.840 0.186 0.000 0.823 218 L CB 1.550 43.611 42.059 0.004 0.000 1.236 218 L HN 0.501 nan 8.230 nan 0.000 0.415 219 L N 2.965 124.123 121.223 -0.108 0.000 2.354 219 L HA 0.970 5.180 4.340 -0.217 0.000 0.264 219 L C -1.228 175.578 176.870 -0.106 0.000 1.008 219 L CA -0.564 53.958 54.840 -0.531 0.000 0.819 219 L CB 2.014 43.297 42.059 -1.295 0.000 1.339 219 L HN 0.537 nan 8.230 nan 0.000 0.420 220 F N -1.905 117.946 119.950 -0.166 0.000 2.678 220 F HA 0.531 4.923 4.527 -0.226 0.000 0.308 220 F C -0.228 175.614 175.800 0.071 0.000 1.118 220 F CA -1.173 56.841 58.000 0.022 0.000 0.959 220 F CB 0.621 39.591 39.000 -0.049 0.000 1.305 220 F HN 0.887 nan 8.300 nan 0.000 0.443 221 H N 1.429 120.635 119.070 0.227 0.000 2.948 221 H HA 0.401 4.825 4.556 -0.220 0.000 0.351 221 H C 1.241 176.608 175.328 0.065 0.000 1.079 221 H CA 0.890 56.987 56.048 0.082 0.000 1.407 221 H CB 1.698 31.398 29.762 -0.104 0.000 1.373 221 H HN 0.935 nan 8.280 nan 0.000 0.605 222 A N 3.454 125.985 122.820 -0.482 0.000 1.997 222 A HA -0.241 3.949 4.320 -0.217 0.000 0.221 222 A C 1.475 179.277 177.584 0.364 0.000 1.172 222 A CA 2.035 53.876 52.037 -0.326 0.000 0.645 222 A CB -0.658 17.774 19.000 -0.948 0.000 0.813 222 A HN 0.977 nan 8.150 nan 0.000 0.454 223 H N -2.912 116.474 119.070 0.526 0.000 2.549 223 H HA 0.257 4.684 4.556 -0.216 0.000 0.279 223 H C 0.322 175.852 175.328 0.336 0.000 1.018 223 H CA -0.418 55.879 56.048 0.415 0.000 1.175 223 H CB 0.116 30.079 29.762 0.334 0.000 1.485 223 H HN 0.492 nan 8.280 nan 0.000 0.543 224 M N 1.958 121.842 119.600 0.474 0.000 2.268 224 M HA 0.074 4.424 4.480 -0.217 0.000 0.349 224 M C -0.746 175.718 176.300 0.274 0.000 1.485 224 M CA -0.486 54.985 55.300 0.285 0.000 1.094 224 M CB -0.335 32.390 32.600 0.209 0.000 1.843 224 M HN 0.106 nan 8.290 nan 0.000 0.460 225 C N 7.539 126.918 119.300 0.132 0.000 2.576 225 C HA 0.581 4.911 4.460 -0.217 0.000 0.401 225 C C 0.092 175.153 174.990 0.117 0.000 1.314 225 C CA -0.292 58.764 59.018 0.062 0.000 1.855 225 C CB -1.330 26.330 27.740 -0.133 0.000 2.537 225 C HN 0.909 nan 8.230 nan 0.000 0.578 226 H N 1.179 120.215 119.070 -0.057 0.000 3.037 226 H HA 0.750 5.178 4.556 -0.213 0.000 0.355 226 H C -1.391 173.822 175.328 -0.191 0.000 1.263 226 H CA -0.958 54.983 56.048 -0.177 0.000 1.129 226 H CB 1.560 30.987 29.762 -0.559 0.000 1.861 226 H HN 0.769 nan 8.280 nan 0.000 0.546 227 K N 0.561 120.788 120.400 -0.289 0.000 2.533 227 K HA 0.550 4.740 4.320 -0.217 0.000 0.272 227 K C -1.233 175.223 176.600 -0.240 0.000 0.985 227 K CA -0.934 55.125 56.287 -0.381 0.000 0.876 227 K CB 2.005 33.992 32.500 -0.855 0.000 1.452 227 K HN 0.420 nan 8.250 nan 0.000 0.439 228 S N 1.066 116.667 115.700 -0.165 0.000 2.565 228 S HA 0.302 4.642 4.470 -0.217 0.000 0.276 228 S C 0.041 174.493 174.600 -0.247 0.000 1.326 228 S CA -0.665 57.467 58.200 -0.114 0.000 1.045 228 S CB 0.184 63.373 63.200 -0.018 0.000 0.918 228 S HN 0.362 nan 8.310 nan 0.000 0.505 229 I N 4.225 124.624 120.570 -0.285 0.000 2.339 229 I HA 0.354 4.394 4.170 -0.217 0.000 0.290 229 I C -2.267 173.654 176.117 -0.326 0.000 0.994 229 I CA -2.997 58.080 61.300 -0.372 0.000 1.191 229 I CB 0.649 38.303 38.000 -0.578 0.000 1.343 229 I HN 0.298 nan 8.210 nan 0.000 0.458 230 P HA 0.098 nan 4.420 nan 0.000 0.272 230 P C -0.267 176.832 177.300 -0.336 0.000 1.223 230 P CA -0.388 62.300 63.100 -0.687 0.000 0.784 230 P CB 0.564 31.393 31.700 -1.452 0.000 0.923 231 N N 2.125 120.758 118.700 -0.111 0.000 2.415 231 N HA 0.131 4.741 4.740 -0.217 0.000 0.246 231 N C -0.464 175.133 175.510 0.145 0.000 1.078 231 N CA 0.074 53.178 53.050 0.088 0.000 0.942 231 N CB -0.521 38.093 38.487 0.212 0.000 1.140 231 N HN 0.306 nan 8.380 nan 0.000 0.501 232 L N 1.924 123.191 121.223 0.073 0.000 3.218 232 L HA 0.210 4.420 4.340 -0.217 0.000 0.279 232 L C 0.493 177.405 176.870 0.069 0.000 1.287 232 L CA -0.385 54.510 54.840 0.092 0.000 1.024 232 L CB 0.049 42.138 42.059 0.050 0.000 1.409 232 L HN 0.410 nan 8.230 nan 0.000 0.580 233 S N 0.329 116.076 115.700 0.078 0.000 2.562 233 S HA 0.226 4.566 4.470 -0.217 0.000 0.281 233 S C 0.697 175.333 174.600 0.059 0.000 1.333 233 S CA -0.342 57.897 58.200 0.065 0.000 1.052 233 S CB 1.136 64.381 63.200 0.075 0.000 0.884 233 S HN 0.589 nan 8.310 nan 0.000 0.506 234 K N -0.294 120.133 120.400 0.046 0.000 2.603 234 K HA 0.251 4.441 4.320 -0.217 0.000 0.216 234 K C -0.762 175.857 176.600 0.032 0.000 1.562 234 K CA -0.197 56.113 56.287 0.039 0.000 1.012 234 K CB 0.310 32.831 32.500 0.035 0.000 1.280 234 K HN 0.520 nan 8.250 nan 0.000 0.620 235 D N 2.819 123.238 120.400 0.031 0.000 2.735 235 D HA 0.284 4.794 4.640 -0.217 0.000 0.291 235 D C -2.384 173.932 176.300 0.026 0.000 1.205 235 D CA -1.087 52.928 54.000 0.025 0.000 0.777 235 D CB 1.030 41.842 40.800 0.020 0.000 1.234 235 D HN 0.186 nan 8.370 nan 0.000 0.520 236 P HA 0.449 nan 4.420 nan 0.000 0.283 236 P C -0.353 176.973 177.300 0.043 0.000 1.271 236 P CA -0.787 62.333 63.100 0.034 0.000 0.841 236 P CB 1.283 33.003 31.700 0.032 0.000 1.122 237 R N 0.947 121.474 120.500 0.044 0.000 2.370 237 R HA 0.414 4.624 4.340 -0.217 0.000 0.309 237 R C -0.655 175.682 176.300 0.061 0.000 1.059 237 R CA 0.002 56.136 56.100 0.055 0.000 0.981 237 R CB -0.358 29.973 30.300 0.052 0.000 0.972 237 R HN 0.434 nan 8.270 nan 0.000 0.437 238 L N 4.476 125.744 121.223 0.075 0.000 2.388 238 L HA 0.434 4.644 4.340 -0.217 0.000 0.264 238 L C -0.119 176.813 176.870 0.103 0.000 0.998 238 L CA -1.205 53.682 54.840 0.080 0.000 0.817 238 L CB 2.083 44.190 42.059 0.079 0.000 1.338 238 L HN 0.527 nan 8.230 nan 0.000 0.414 239 M N 2.178 121.838 119.600 0.100 0.000 2.245 239 M HA 0.164 4.514 4.480 -0.217 0.000 0.330 239 M C 0.108 176.485 176.300 0.129 0.000 1.098 239 M CA 0.230 55.605 55.300 0.126 0.000 1.172 239 M CB 0.319 32.982 32.600 0.106 0.000 1.467 239 M HN 0.474 nan 8.290 nan 0.000 0.454 240 R N 3.391 123.987 120.500 0.161 0.000 2.215 240 R HA 0.505 4.715 4.340 -0.217 0.000 0.336 240 R C -1.577 174.744 176.300 0.035 0.000 0.996 240 R CA -0.085 56.100 56.100 0.142 0.000 0.847 240 R CB 0.429 30.865 30.300 0.226 0.000 1.127 240 R HN 0.735 nan 8.270 nan 0.000 0.465 241 M N 3.239 122.839 119.600 -0.001 0.000 2.125 241 M HA 0.250 4.600 4.480 -0.217 0.000 0.321 241 M C -0.516 175.678 176.300 -0.176 0.000 0.983 241 M CA -0.447 54.806 55.300 -0.078 0.000 0.934 241 M CB 2.117 34.691 32.600 -0.043 0.000 1.542 241 M HN 0.668 nan 8.290 nan 0.000 0.424 242 S N 3.825 119.349 115.700 -0.294 0.000 2.638 242 S HA 0.948 5.288 4.470 -0.217 0.000 0.274 242 S C -0.857 173.474 174.600 -0.449 0.000 1.157 242 S CA -1.071 56.824 58.200 -0.508 0.000 0.826 242 S CB 2.242 64.921 63.200 -0.869 0.000 1.139 242 S HN 0.807 nan 8.310 nan 0.000 0.474 243 M N 0.178 119.487 119.600 -0.485 0.000 2.531 243 M HA 0.723 5.073 4.480 -0.217 0.000 0.286 243 M C -2.425 173.795 176.300 -0.132 0.000 1.232 243 M CA -0.616 54.528 55.300 -0.260 0.000 0.877 243 M CB 2.550 35.050 32.600 -0.165 0.000 1.726 243 M HN 0.787 nan 8.290 nan 0.000 0.463 244 D N 0.839 121.252 120.400 0.021 0.000 2.934 244 D HA 0.568 5.078 4.640 -0.217 0.000 0.230 244 D C -1.559 174.768 176.300 0.044 0.000 1.204 244 D CA -0.181 53.876 54.000 0.095 0.000 0.873 244 D CB 2.861 43.764 40.800 0.171 0.000 1.645 244 D HN 0.721 nan 8.370 nan 0.000 0.502 245 T N 0.178 114.621 114.554 -0.185 0.000 2.742 245 T HA 0.682 4.902 4.350 -0.217 0.000 0.282 245 T C -1.241 173.171 174.700 -0.480 0.000 1.025 245 T CA -0.570 61.292 62.100 -0.397 0.000 1.020 245 T CB 1.670 70.016 68.868 -0.869 0.000 1.317 245 T HN 0.356 nan 8.240 nan 0.000 0.538 246 R N 0.180 120.248 120.500 -0.720 0.000 2.750 246 R HA 0.806 5.016 4.340 -0.217 0.000 0.281 246 R C -1.392 174.423 176.300 -0.808 0.000 0.972 246 R CA -0.554 55.002 56.100 -0.906 0.000 0.912 246 R CB 2.131 31.373 30.300 -1.764 0.000 1.187 246 R HN 0.406 nan 8.270 nan 0.000 0.464 247 V N 1.982 121.632 119.914 -0.439 0.000 2.962 247 V HA 0.600 4.590 4.120 -0.217 0.000 0.313 247 V C -0.747 175.280 176.094 -0.111 0.000 1.099 247 V CA -0.827 61.242 62.300 -0.386 0.000 0.971 247 V CB 1.916 33.186 31.823 -0.922 0.000 1.028 247 V HN 0.845 nan 8.190 nan 0.000 0.430 248 Q N 2.362 122.025 119.800 -0.229 0.000 2.565 248 Q HA 0.630 4.840 4.340 -0.217 0.000 0.294 248 Q C -3.159 172.573 176.000 -0.447 0.000 1.005 248 Q CA -2.289 53.388 55.803 -0.210 0.000 0.771 248 Q CB 2.312 31.191 28.738 0.235 0.000 1.486 248 Q HN 0.382 nan 8.270 nan 0.000 0.422 249 P HA -0.014 nan 4.420 nan 0.000 0.266 249 P C 0.009 177.269 177.300 -0.067 0.000 1.195 249 P CA 0.578 63.563 63.100 -0.192 0.000 0.768 249 P CB 0.635 32.327 31.700 -0.014 0.000 0.838 250 A N 4.407 127.205 122.820 -0.037 0.000 1.978 250 A HA -0.236 3.954 4.320 -0.217 0.000 0.220 250 A C 1.708 179.281 177.584 -0.017 0.000 1.170 250 A CA 1.601 53.649 52.037 0.018 0.000 0.636 250 A CB -0.877 18.141 19.000 0.030 0.000 0.810 250 A HN 0.529 nan 8.150 nan 0.000 0.448 251 K N 0.279 120.675 120.400 -0.008 0.000 2.432 251 K HA 0.086 4.276 4.320 -0.217 0.000 0.196 251 K C 0.292 176.892 176.600 0.000 0.000 1.038 251 K CA 0.219 56.504 56.287 -0.004 0.000 0.986 251 K CB 0.054 32.563 32.500 0.015 0.000 0.782 251 K HN 0.377 nan 8.250 nan 0.000 0.485 252 S N 0.696 116.400 115.700 0.006 0.000 2.603 252 S HA 0.004 4.344 4.470 -0.217 0.000 0.268 252 S C -0.103 174.506 174.600 0.015 0.000 1.317 252 S CA -0.504 57.723 58.200 0.044 0.000 1.012 252 S CB 0.521 63.773 63.200 0.086 0.000 0.926 252 S HN 0.295 nan 8.310 nan 0.000 0.539 253 H N 1.704 120.761 119.070 -0.021 0.000 3.001 253 H HA 0.091 4.517 4.556 -0.217 0.000 0.334 253 H C 0.014 175.289 175.328 -0.089 0.000 1.034 253 H CA 0.643 56.661 56.048 -0.050 0.000 1.420 253 H CB 0.297 30.054 29.762 -0.009 0.000 1.405 253 H HN 0.361 nan 8.280 nan 0.000 0.593 254 R N 4.230 124.243 120.500 -0.812 0.000 2.239 254 R HA 0.332 4.542 4.340 -0.217 0.000 0.332 254 R C 0.372 176.206 176.300 -0.776 0.000 0.988 254 R CA -0.259 55.409 56.100 -0.720 0.000 0.859 254 R CB 1.423 31.265 30.300 -0.764 0.000 1.148 254 R HN 0.808 nan 8.270 nan 0.000 0.482 255 G N 1.058 109.561 108.800 -0.495 0.000 2.525 255 G HA2 0.033 3.863 3.960 -0.217 0.000 0.287 255 G HA3 0.033 3.863 3.960 -0.217 0.000 0.287 255 G C 0.397 175.210 174.900 -0.144 0.000 1.350 255 G CA -0.554 44.428 45.100 -0.197 0.000 1.039 255 G HN 0.553 nan 8.290 nan 0.000 0.513 256 F N 0.463 120.346 119.950 -0.110 0.000 2.043 256 F HA -0.216 4.181 4.527 -0.217 0.000 0.297 256 F C 2.466 178.194 175.800 -0.121 0.000 1.121 256 F CA 2.585 60.532 58.000 -0.088 0.000 1.199 256 F CB -0.405 38.577 39.000 -0.029 0.000 0.968 256 F HN 0.477 nan 8.300 nan 0.000 0.478 257 N N 0.077 118.715 118.700 -0.103 0.000 2.188 257 N HA -0.107 4.503 4.740 -0.217 0.000 0.184 257 N C 1.954 177.169 175.510 -0.491 0.000 1.018 257 N CA 1.092 54.020 53.050 -0.203 0.000 0.858 257 N CB -0.425 38.151 38.487 0.148 0.000 0.989 257 N HN 0.417 nan 8.380 nan 0.000 0.426 258 A N 0.491 122.728 122.820 -0.972 0.000 1.940 258 A HA -0.123 4.067 4.320 -0.217 0.000 0.219 258 A C 1.791 179.109 177.584 -0.445 0.000 1.176 258 A CA 1.368 52.589 52.037 -1.359 0.000 0.631 258 A CB -0.143 18.195 19.000 -1.104 0.000 0.814 258 A HN 0.169 nan 8.150 nan 0.000 0.446 259 M N -0.479 118.900 119.600 -0.369 0.000 2.371 259 M HA 0.142 4.492 4.480 -0.217 0.000 0.246 259 M C -0.382 175.786 176.300 -0.221 0.000 1.103 259 M CA 0.604 55.777 55.300 -0.211 0.000 1.010 259 M CB -0.333 32.136 32.600 -0.218 0.000 1.457 259 M HN 0.148 nan 8.290 nan 0.000 0.486 260 T N 2.306 116.653 114.554 -0.345 0.000 2.815 260 T HA 0.440 4.660 4.350 -0.217 0.000 0.289 260 T C -2.538 172.064 174.700 -0.163 0.000 1.000 260 T CA -1.286 60.598 62.100 -0.361 0.000 0.958 260 T CB 1.980 70.342 68.868 -0.844 0.000 0.944 260 T HN -0.057 nan 8.240 nan 0.000 0.442 261 P HA 0.007 nan 4.420 nan 0.000 0.268 261 P C 0.225 177.607 177.300 0.135 0.000 1.208 261 P CA -0.369 62.808 63.100 0.129 0.000 0.777 261 P CB 0.738 32.529 31.700 0.151 0.000 0.875 262 W N 2.829 124.159 121.300 0.050 0.000 2.318 262 W HA -0.282 4.248 4.660 -0.216 0.000 0.313 262 W C 2.125 178.608 176.519 -0.060 0.000 1.221 262 W CA 3.001 60.341 57.345 -0.008 0.000 1.266 262 W CB -1.153 28.282 29.460 -0.041 0.000 1.150 262 W HN 0.439 nan 8.180 nan 0.000 0.496 263 T N -1.828 112.839 114.554 0.189 0.000 2.788 263 T HA -0.229 3.991 4.350 -0.217 0.000 0.268 263 T C 1.400 176.051 174.700 -0.081 0.000 1.044 263 T CA 1.745 63.880 62.100 0.059 0.000 1.139 263 T CB -0.507 68.466 68.868 0.174 0.000 0.867 263 T HN 0.228 nan 8.240 nan 0.000 0.454 264 E N 1.704 121.878 120.200 -0.043 0.000 2.047 264 E HA -0.068 4.152 4.350 -0.217 0.000 0.191 264 E C 2.697 179.262 176.600 -0.058 0.000 0.987 264 E CA 1.571 57.946 56.400 -0.041 0.000 0.799 264 E CB -0.215 29.469 29.700 -0.027 0.000 0.752 264 E HN 0.785 nan 8.360 nan 0.000 0.449 265 S N 0.569 116.214 115.700 -0.092 0.000 2.406 265 S HA 0.105 4.444 4.470 -0.217 0.000 0.228 265 S C 1.328 175.847 174.600 -0.134 0.000 1.020 265 S CA 0.237 58.437 58.200 0.000 0.000 0.965 265 S CB -0.294 62.953 63.200 0.079 0.000 0.798 265 S HN 0.264 nan 8.310 nan 0.000 0.488 266 A N 0.000 122.583 122.820 -0.394 0.000 2.254 266 A HA 0.000 4.190 4.320 -0.217 0.000 0.244 266 A CA 0.000 51.808 52.037 -0.381 0.000 0.836 266 A CB 0.000 18.433 19.000 -0.944 0.000 0.831 266 A HN 0.000 nan 8.150 nan 0.000 0.486