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 3gpd_1_G DATA FIRST_RESID 1 DATA SEQUENCE GKVKVGVDGF GRIGRLVTRA AFNSGKVDIV AINDPFIDLH YMVYMFQYDS DATA SEQUENCE THGKFHGTVK AEDGKLVIDG KAITIFQERD PENIKWGDAG TAYVVESTGV DATA SEQUENCE FTTMEKAGAH LKGGAKRIVI SAPSADAPMF VMGVNHFKYA NSLKIISNAS DATA SEQUENCE CTTNCLAPLA KVIHDHFGIV EGLMTTVHAI TATQKTVDSP SGKLWRGGRG DATA SEQUENCE AAQNLIPAST GAAKAVGKVI PELDGKLTGM AFRVPTANVS VLDLTCRLEK DATA SEQUENCE PAKYDDIKKV VKEASEGPLK GILGYTEDEV VSDDFNGSNH SSIFDAGAGI DATA SEQUENCE ELNDTFVKLV SWYDNEFGYS ERVVDLMAHM ASKE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.894 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.124 45.100 0.039 0.000 0.502 2 K N -2.405 117.980 120.400 -0.024 0.000 5.571 2 K HA 0.136 4.459 4.320 0.005 0.000 0.766 2 K C 1.302 177.858 176.600 -0.075 0.000 0.871 2 K CA 0.086 56.341 56.287 -0.054 0.000 1.064 2 K CB -0.705 31.761 32.500 -0.058 0.000 2.068 2 K HN 0.658 nan 8.250 nan 0.000 1.039 3 V N 1.545 121.392 119.914 -0.112 0.000 2.315 3 V HA -0.260 3.863 4.120 0.005 0.000 0.225 3 V C 0.480 176.488 176.094 -0.143 0.000 0.952 3 V CA 2.454 64.644 62.300 -0.183 0.000 1.020 3 V CB -0.840 30.848 31.823 -0.226 0.000 0.677 3 V HN 0.868 nan 8.190 nan 0.000 0.511 4 K N -1.334 118.994 120.400 -0.120 0.000 2.076 4 K HA 0.162 4.485 4.320 0.005 0.000 0.291 4 K C -1.745 174.817 176.600 -0.063 0.000 1.830 4 K CA -0.165 56.083 56.287 -0.064 0.000 0.842 4 K CB -0.867 31.612 32.500 -0.036 0.000 1.388 4 K HN 0.279 nan 8.250 nan 0.000 0.382 5 V N 0.282 120.143 119.914 -0.089 0.000 3.019 5 V HA 0.939 5.062 4.120 0.005 0.000 0.317 5 V C 0.744 176.706 176.094 -0.220 0.000 1.094 5 V CA -0.250 61.962 62.300 -0.146 0.000 1.000 5 V CB 1.928 33.683 31.823 -0.113 0.000 1.060 5 V HN 0.691 nan 8.190 nan 0.000 0.443 6 G N -0.235 108.331 108.800 -0.390 0.000 2.680 6 G HA2 0.761 4.724 3.960 0.005 0.000 0.290 6 G HA3 0.761 4.724 3.960 0.005 0.000 0.290 6 G C -1.692 173.029 174.900 -0.299 0.000 1.355 6 G CA -0.704 44.056 45.100 -0.567 0.000 0.903 6 G HN 0.750 nan 8.290 nan 0.000 0.474 7 V N -0.373 119.588 119.914 0.079 0.000 3.012 7 V HA 0.496 4.619 4.120 0.005 0.000 0.307 7 V C -1.636 174.783 176.094 0.541 0.000 1.166 7 V CA -0.824 61.627 62.300 0.252 0.000 0.974 7 V CB 2.405 34.300 31.823 0.120 0.000 1.040 7 V HN 0.711 nan 8.190 nan 0.000 0.428 8 D N 2.237 122.903 120.400 0.443 0.000 2.462 8 D HA 0.625 5.268 4.640 0.005 0.000 0.249 8 D C 0.300 176.796 176.300 0.326 0.000 1.117 8 D CA 1.011 55.271 54.000 0.433 0.000 0.900 8 D CB 0.923 42.001 40.800 0.465 0.000 1.039 8 D HN 1.190 nan 8.370 nan 0.000 0.516 9 G N 2.944 111.929 108.800 0.310 0.000 2.978 9 G HA2 -0.189 3.774 3.960 0.005 0.000 0.193 9 G HA3 -0.189 3.774 3.960 0.005 0.000 0.193 9 G C -0.268 174.778 174.900 0.243 0.000 1.038 9 G CA -1.036 44.219 45.100 0.259 0.000 1.103 9 G HN 0.382 nan 8.290 nan 0.000 0.574 10 F N 1.539 121.579 119.950 0.150 0.000 2.495 10 F HA 0.417 4.947 4.527 0.004 0.000 0.370 10 F C 1.115 176.999 175.800 0.141 0.000 1.117 10 F CA 1.890 59.970 58.000 0.133 0.000 1.060 10 F CB 0.444 39.518 39.000 0.125 0.000 1.065 10 F HN 0.825 nan 8.300 nan 0.000 0.571 11 G N 4.736 113.618 108.800 0.138 0.000 2.387 11 G HA2 0.255 4.218 3.960 0.005 0.000 0.309 11 G HA3 0.255 4.218 3.960 0.005 0.000 0.309 11 G C -0.097 174.860 174.900 0.095 0.000 1.641 11 G CA -0.926 44.266 45.100 0.153 0.000 0.904 11 G HN 0.425 nan 8.290 nan 0.000 0.661 12 R N 0.361 120.930 120.500 0.115 0.000 2.290 12 R HA -0.339 4.004 4.340 0.005 0.000 0.210 12 R C 2.013 178.382 176.300 0.116 0.000 0.919 12 R CA 2.398 58.570 56.100 0.120 0.000 0.403 12 R CB -1.368 28.992 30.300 0.100 0.000 0.576 12 R HN 0.709 nan 8.270 nan 0.000 0.261 13 I N 0.555 121.187 120.570 0.103 0.000 2.226 13 I HA -0.153 4.020 4.170 0.005 0.000 0.245 13 I C 2.588 178.737 176.117 0.053 0.000 1.100 13 I CA 2.253 63.621 61.300 0.114 0.000 1.374 13 I CB -0.813 37.262 38.000 0.125 0.000 1.057 13 I HN 0.554 nan 8.210 nan 0.000 0.413 14 G N -0.403 108.403 108.800 0.009 0.000 2.459 14 G HA2 -0.291 3.672 3.960 0.005 0.000 0.217 14 G HA3 -0.291 3.672 3.960 0.005 0.000 0.217 14 G C 1.798 176.541 174.900 -0.262 0.000 1.183 14 G CA 0.807 45.843 45.100 -0.107 0.000 0.776 14 G HN 0.206 nan 8.290 nan 0.000 0.552 15 R N -0.095 120.252 120.500 -0.254 0.000 2.080 15 R HA 0.027 4.370 4.340 0.005 0.000 0.236 15 R C 2.525 178.815 176.300 -0.017 0.000 1.137 15 R CA 0.883 56.867 56.100 -0.194 0.000 0.943 15 R CB -1.035 29.313 30.300 0.080 0.000 0.846 15 R HN 0.353 nan 8.270 nan 0.000 0.431 16 L N 0.676 121.923 121.223 0.040 0.000 2.017 16 L HA -0.145 4.198 4.340 0.005 0.000 0.208 16 L C 1.862 178.652 176.870 -0.133 0.000 1.073 16 L CA 1.939 56.766 54.840 -0.023 0.000 0.745 16 L CB -0.643 41.294 42.059 -0.204 0.000 0.894 16 L HN 0.082 nan 8.230 nan 0.000 0.432 17 V N 0.024 119.862 119.914 -0.128 0.000 2.287 17 V HA -0.308 3.815 4.120 0.005 0.000 0.248 17 V C 2.876 178.883 176.094 -0.146 0.000 1.053 17 V CA 2.303 64.522 62.300 -0.134 0.000 1.027 17 V CB -1.667 30.103 31.823 -0.088 0.000 0.646 17 V HN 0.655 nan 8.190 nan 0.000 0.447 18 T N 0.632 115.051 114.554 -0.225 0.000 2.746 18 T HA -0.304 4.050 4.350 0.005 0.000 0.267 18 T C 2.051 176.618 174.700 -0.221 0.000 1.039 18 T CA 2.091 64.004 62.100 -0.312 0.000 1.142 18 T CB -0.261 68.244 68.868 -0.605 0.000 0.866 18 T HN 0.576 nan 8.240 nan 0.000 0.444 19 R N 0.875 121.333 120.500 -0.070 0.000 2.082 19 R HA 0.025 4.368 4.340 0.005 0.000 0.234 19 R C 2.649 179.012 176.300 0.105 0.000 1.136 19 R CA 1.962 58.155 56.100 0.155 0.000 0.935 19 R CB -1.102 29.336 30.300 0.231 0.000 0.842 19 R HN 0.428 nan 8.270 nan 0.000 0.430 20 A N 0.793 123.619 122.820 0.009 0.000 1.873 20 A HA -0.005 4.318 4.320 0.005 0.000 0.215 20 A C 2.546 180.135 177.584 0.008 0.000 1.186 20 A CA 1.661 53.681 52.037 -0.028 0.000 0.616 20 A CB -1.163 17.714 19.000 -0.206 0.000 0.823 20 A HN 0.627 nan 8.150 nan 0.000 0.442 21 A N -1.146 121.667 122.820 -0.012 0.000 1.927 21 A HA -0.188 4.135 4.320 0.005 0.000 0.220 21 A C 2.100 179.733 177.584 0.082 0.000 1.185 21 A CA 1.780 53.817 52.037 0.000 0.000 0.639 21 A CB -0.791 18.198 19.000 -0.019 0.000 0.820 21 A HN 0.632 nan 8.150 nan 0.000 0.451 22 F N 1.580 121.493 119.950 -0.062 0.000 2.022 22 F HA -0.254 4.276 4.527 0.005 0.000 0.293 22 F C 2.594 178.401 175.800 0.010 0.000 1.142 22 F CA 1.870 59.855 58.000 -0.025 0.000 1.177 22 F CB -0.147 38.842 39.000 -0.020 0.000 0.982 22 F HN 0.453 nan 8.300 nan 0.000 0.473 23 N N 0.543 119.303 118.700 0.100 0.000 2.135 23 N HA -0.165 4.578 4.740 0.005 0.000 0.186 23 N C 1.742 177.240 175.510 -0.019 0.000 1.027 23 N CA 1.733 54.786 53.050 0.005 0.000 0.849 23 N CB -1.397 37.170 38.487 0.134 0.000 1.002 23 N HN 0.408 nan 8.380 nan 0.000 0.425 24 S N 0.304 116.007 115.700 0.005 0.000 2.336 24 S HA 0.056 4.529 4.470 0.005 0.000 0.214 24 S C 2.255 176.832 174.600 -0.038 0.000 1.032 24 S CA 1.105 59.298 58.200 -0.012 0.000 1.001 24 S CB -1.340 61.848 63.200 -0.019 0.000 0.953 24 S HN 0.467 nan 8.310 nan 0.000 0.430 25 G N 1.496 110.268 108.800 -0.047 0.000 2.404 25 G HA2 0.105 4.068 3.960 0.005 0.000 0.213 25 G HA3 0.105 4.068 3.960 0.005 0.000 0.213 25 G C 0.936 175.792 174.900 -0.074 0.000 1.189 25 G CA 1.416 46.482 45.100 -0.057 0.000 0.796 25 G HN 0.644 nan 8.290 nan 0.000 0.532 26 K N -1.200 119.156 120.400 -0.073 0.000 6.888 26 K HA -0.258 4.065 4.320 0.005 0.000 0.474 26 K C 0.650 177.240 176.600 -0.018 0.000 0.356 26 K CA 1.417 57.642 56.287 -0.105 0.000 1.962 26 K CB -1.947 30.439 32.500 -0.190 0.000 0.628 26 K HN 0.901 nan 8.250 nan 0.000 0.782 27 V N 3.954 123.838 119.914 -0.050 0.000 5.530 27 V HA -0.243 3.880 4.120 0.005 0.000 0.249 27 V C 0.593 176.673 176.094 -0.025 0.000 0.971 27 V CA 1.912 64.180 62.300 -0.053 0.000 0.952 27 V CB -1.478 30.298 31.823 -0.078 0.000 0.932 27 V HN 0.729 nan 8.190 nan 0.000 0.413 28 D N 1.073 121.465 120.400 -0.013 0.000 4.959 28 D HA -0.213 4.430 4.640 0.005 0.000 0.313 28 D C 0.554 176.891 176.300 0.061 0.000 2.491 28 D CA 1.404 55.410 54.000 0.010 0.000 1.123 28 D CB -0.039 40.748 40.800 -0.021 0.000 1.160 28 D HN 0.465 nan 8.370 nan 0.000 1.324 29 I N -1.093 119.507 120.570 0.051 0.000 3.128 29 I HA 0.411 4.584 4.170 0.005 0.000 0.196 29 I C 1.599 177.725 176.117 0.016 0.000 1.391 29 I CA 0.106 61.440 61.300 0.057 0.000 0.639 29 I CB -0.233 37.794 38.000 0.044 0.000 1.842 29 I HN 0.486 nan 8.210 nan 0.000 0.971 30 V N -3.011 116.904 119.914 0.002 0.000 3.877 30 V HA 0.900 5.023 4.120 0.005 0.000 0.322 30 V C -1.416 174.692 176.094 0.023 0.000 1.776 30 V CA -0.126 62.161 62.300 -0.021 0.000 0.895 30 V CB 0.783 32.582 31.823 -0.040 0.000 0.948 30 V HN 1.362 nan 8.190 nan 0.000 0.476 31 A N -0.150 122.703 122.820 0.054 0.000 2.549 31 A HA 0.707 5.030 4.320 0.005 0.000 0.297 31 A C -2.101 175.678 177.584 0.325 0.000 0.983 31 A CA -0.079 52.058 52.037 0.167 0.000 0.654 31 A CB 0.855 20.129 19.000 0.457 0.000 1.319 31 A HN 1.591 nan 8.150 nan 0.000 0.428 32 I N 1.840 122.600 120.570 0.318 0.000 2.447 32 I HA 0.307 4.480 4.170 0.005 0.000 0.287 32 I C 0.007 176.387 176.117 0.438 0.000 1.023 32 I CA -0.440 61.111 61.300 0.418 0.000 1.083 32 I CB 1.345 39.492 38.000 0.245 0.000 1.245 32 I HN 0.838 nan 8.210 nan 0.000 0.434 33 N N 4.474 123.476 118.700 0.503 0.000 2.807 33 N HA 0.124 4.867 4.740 0.005 0.000 0.259 33 N C -0.901 174.722 175.510 0.188 0.000 1.149 33 N CA 0.106 53.249 53.050 0.155 0.000 1.042 33 N CB 0.255 38.640 38.487 -0.170 0.000 1.367 33 N HN 0.375 nan 8.380 nan 0.000 0.516 34 D N 3.057 123.553 120.400 0.159 0.000 2.378 34 D HA 0.294 4.937 4.640 0.005 0.000 0.265 34 D C -2.708 173.654 176.300 0.104 0.000 1.229 34 D CA -1.998 52.095 54.000 0.156 0.000 0.914 34 D CB 1.279 42.179 40.800 0.168 0.000 1.140 34 D HN 0.353 nan 8.370 nan 0.000 0.516 35 P HA 0.169 nan 4.420 nan 0.000 0.271 35 P C 0.195 177.586 177.300 0.151 0.000 1.226 35 P CA 0.031 63.147 63.100 0.027 0.000 0.765 35 P CB 0.038 31.685 31.700 -0.087 0.000 0.835 36 F N 0.719 120.646 119.950 -0.039 0.000 2.502 36 F HA -0.185 4.347 4.527 0.008 0.000 0.279 36 F C -0.426 175.288 175.800 -0.143 0.000 0.695 36 F CA -0.276 57.675 58.000 -0.082 0.000 1.722 36 F CB -0.914 38.053 39.000 -0.055 0.000 2.044 36 F HN 0.190 nan 8.300 nan 0.000 0.338 37 I N 0.339 120.920 120.570 0.019 0.000 2.744 37 I HA 0.240 4.413 4.170 0.005 0.000 0.285 37 I C -0.701 175.407 176.117 -0.016 0.000 1.530 37 I CA -0.534 60.709 61.300 -0.096 0.000 1.064 37 I CB 1.234 39.220 38.000 -0.024 0.000 1.429 37 I HN -0.017 nan 8.210 nan 0.000 0.425 38 D N 4.001 124.418 120.400 0.027 0.000 2.384 38 D HA 0.471 5.114 4.640 0.005 0.000 0.250 38 D C 1.437 177.780 176.300 0.072 0.000 1.029 38 D CA -0.400 53.638 54.000 0.062 0.000 0.990 38 D CB 1.448 42.312 40.800 0.107 0.000 1.175 38 D HN 0.512 nan 8.370 nan 0.000 0.532 39 L N 1.268 122.525 121.223 0.056 0.000 2.167 39 L HA -0.355 3.988 4.340 0.005 0.000 0.241 39 L C 2.110 179.045 176.870 0.109 0.000 1.123 39 L CA 2.498 57.369 54.840 0.051 0.000 0.849 39 L CB -1.398 40.700 42.059 0.064 0.000 0.947 39 L HN 0.531 nan 8.230 nan 0.000 0.449 40 H N -1.414 117.681 119.070 0.043 0.000 2.299 40 H HA -0.157 4.403 4.556 0.006 0.000 0.302 40 H C 2.073 177.452 175.328 0.084 0.000 1.078 40 H CA 2.051 58.131 56.048 0.054 0.000 1.323 40 H CB -0.805 28.980 29.762 0.039 0.000 1.381 40 H HN 0.545 nan 8.280 nan 0.000 0.498 41 Y N 0.292 120.471 120.300 -0.201 0.000 2.102 41 Y HA -0.332 4.220 4.550 0.003 0.000 0.280 41 Y C 2.959 178.789 175.900 -0.117 0.000 1.178 41 Y CA 2.233 60.181 58.100 -0.255 0.000 1.146 41 Y CB -0.446 37.933 38.460 -0.135 0.000 0.968 41 Y HN 0.221 nan 8.280 nan 0.000 0.504 42 M N -0.892 118.684 119.600 -0.040 0.000 2.144 42 M HA -0.270 4.213 4.480 0.005 0.000 0.260 42 M C 2.293 178.642 176.300 0.081 0.000 1.067 42 M CA 2.017 57.141 55.300 -0.294 0.000 1.095 42 M CB -0.678 31.517 32.600 -0.674 0.000 1.365 42 M HN 0.364 nan 8.290 nan 0.000 0.406 43 V N -1.193 118.814 119.914 0.156 0.000 2.220 43 V HA -0.322 3.801 4.120 0.005 0.000 0.246 43 V C 1.991 178.295 176.094 0.352 0.000 1.049 43 V CA 2.031 64.512 62.300 0.301 0.000 1.003 43 V CB -1.350 30.672 31.823 0.333 0.000 0.634 43 V HN 0.515 nan 8.190 nan 0.000 0.444 44 Y N 0.201 120.569 120.300 0.115 0.000 1.979 44 Y HA -0.302 4.250 4.550 0.003 0.000 0.262 44 Y C 2.818 178.863 175.900 0.242 0.000 1.142 44 Y CA 3.117 61.306 58.100 0.148 0.000 1.096 44 Y CB -0.491 37.892 38.460 -0.128 0.000 0.958 44 Y HN 0.188 nan 8.280 nan 0.000 0.484 45 M N -0.751 119.178 119.600 0.549 0.000 2.405 45 M HA -0.338 4.145 4.480 0.005 0.000 0.256 45 M C 2.255 178.834 176.300 0.465 0.000 1.067 45 M CA 2.503 58.121 55.300 0.531 0.000 1.073 45 M CB -1.521 31.423 32.600 0.573 0.000 1.273 45 M HN 0.564 nan 8.290 nan 0.000 0.443 46 F N 1.333 121.554 119.950 0.452 0.000 2.026 46 F HA -0.318 4.212 4.527 0.005 0.000 0.296 46 F C 2.626 178.524 175.800 0.163 0.000 1.133 46 F CA 2.536 60.762 58.000 0.377 0.000 1.188 46 F CB -1.355 37.984 39.000 0.566 0.000 0.968 46 F HN 0.401 nan 8.300 nan 0.000 0.476 47 Q N -0.580 119.060 119.800 -0.265 0.000 2.045 47 Q HA -0.252 4.091 4.340 0.005 0.000 0.206 47 Q C 0.053 175.818 176.000 -0.392 0.000 0.991 47 Q CA 1.849 57.380 55.803 -0.454 0.000 0.851 47 Q CB -0.972 27.675 28.738 -0.150 0.000 0.911 47 Q HN 0.539 nan 8.270 nan 0.000 0.418 48 Y N 0.964 121.137 120.300 -0.212 0.000 2.454 48 Y HA 0.337 4.889 4.550 0.004 0.000 0.345 48 Y C -1.161 174.670 175.900 -0.115 0.000 0.970 48 Y CA -0.793 57.164 58.100 -0.240 0.000 1.204 48 Y CB 1.199 39.340 38.460 -0.531 0.000 1.122 48 Y HN 0.194 nan 8.280 nan 0.000 0.514 49 D N 0.664 121.122 120.400 0.096 0.000 2.620 49 D HA 0.161 4.804 4.640 0.005 0.000 0.252 49 D C 0.323 176.674 176.300 0.084 0.000 1.207 49 D CA -0.273 53.792 54.000 0.108 0.000 0.884 49 D CB 1.531 42.403 40.800 0.119 0.000 1.262 49 D HN 0.434 nan 8.370 nan 0.000 0.552 50 S N 0.570 116.315 115.700 0.075 0.000 2.469 50 S HA -0.169 4.305 4.470 0.005 0.000 0.238 50 S C 1.745 176.346 174.600 0.001 0.000 0.998 50 S CA 0.730 58.956 58.200 0.044 0.000 0.957 50 S CB 0.023 63.245 63.200 0.038 0.000 0.764 50 S HN 0.502 nan 8.310 nan 0.000 0.514 51 T N 0.132 114.673 114.554 -0.022 0.000 3.010 51 T HA 0.067 4.420 4.350 0.005 0.000 0.252 51 T C 1.172 175.747 174.700 -0.209 0.000 1.047 51 T CA 0.502 62.533 62.100 -0.116 0.000 1.140 51 T CB -0.114 68.688 68.868 -0.110 0.000 0.885 51 T HN 0.442 nan 8.240 nan 0.000 0.464 52 H N -0.291 118.759 119.070 -0.032 0.000 2.755 52 H HA 0.449 5.012 4.556 0.012 0.000 0.273 52 H C 1.179 176.439 175.328 -0.113 0.000 1.055 52 H CA 0.683 56.668 56.048 -0.105 0.000 1.191 52 H CB 0.697 30.370 29.762 -0.148 0.000 1.536 52 H HN 0.572 nan 8.280 nan 0.000 0.529 53 G N 0.481 109.299 108.800 0.030 0.000 2.378 53 G HA2 -0.165 3.798 3.960 0.005 0.000 0.198 53 G HA3 -0.165 3.798 3.960 0.005 0.000 0.198 53 G C -0.523 174.343 174.900 -0.057 0.000 1.223 53 G CA -0.228 44.858 45.100 -0.022 0.000 1.088 53 G HN 0.232 nan 8.290 nan 0.000 0.530 54 K N -0.839 119.462 120.400 -0.165 0.000 2.400 54 K HA 0.731 5.054 4.320 0.005 0.000 0.249 54 K C 1.008 177.419 176.600 -0.315 0.000 1.069 54 K CA -0.305 55.764 56.287 -0.363 0.000 0.965 54 K CB 1.534 33.727 32.500 -0.511 0.000 1.365 54 K HN 0.487 nan 8.250 nan 0.000 0.539 55 F N -0.103 119.531 119.950 -0.526 0.000 2.103 55 F HA 0.060 4.590 4.527 0.004 0.000 0.278 55 F C 0.091 175.716 175.800 -0.291 0.000 1.176 55 F CA 0.836 58.561 58.000 -0.459 0.000 1.116 55 F CB 0.282 38.943 39.000 -0.565 0.000 1.030 55 F HN 0.689 nan 8.300 nan 0.000 0.498 56 H N -2.129 116.376 119.070 -0.942 0.000 2.971 56 H HA 0.242 4.802 4.556 0.006 0.000 0.208 56 H C 0.363 174.798 175.328 -1.488 0.000 1.215 56 H CA -0.368 55.118 56.048 -0.936 0.000 0.970 56 H CB -1.167 28.250 29.762 -0.575 0.000 1.753 56 H HN 0.734 nan 8.280 nan 0.000 0.330 57 G N -0.388 108.010 108.800 -0.670 0.000 3.879 57 G HA2 -0.014 3.949 3.960 0.005 0.000 0.318 57 G HA3 -0.014 3.949 3.960 0.005 0.000 0.318 57 G C 0.440 175.209 174.900 -0.218 0.000 1.344 57 G CA 1.755 46.609 45.100 -0.410 0.000 1.024 57 G HN 1.680 nan 8.290 nan 0.000 0.681 58 T N -1.870 112.589 114.554 -0.159 0.000 3.692 58 T HA 0.365 4.718 4.350 0.005 0.000 0.392 58 T C -1.271 173.550 174.700 0.202 0.000 0.923 58 T CA 0.680 62.791 62.100 0.017 0.000 1.017 58 T CB -0.138 68.745 68.868 0.025 0.000 1.316 58 T HN 1.968 nan 8.240 nan 0.000 0.430 59 V N 6.838 126.906 119.914 0.258 0.000 2.293 59 V HA 0.837 4.960 4.120 0.005 0.000 0.275 59 V C -0.169 176.068 176.094 0.239 0.000 1.021 59 V CA -0.115 62.399 62.300 0.357 0.000 0.815 59 V CB 0.847 32.988 31.823 0.530 0.000 1.025 59 V HN 0.791 nan 8.190 nan 0.000 0.448 60 K N 5.192 125.701 120.400 0.182 0.000 2.444 60 K HA 0.806 5.129 4.320 0.005 0.000 0.252 60 K C -0.870 175.790 176.600 0.100 0.000 0.993 60 K CA -0.551 55.815 56.287 0.133 0.000 0.847 60 K CB 2.449 35.006 32.500 0.094 0.000 1.340 60 K HN 0.635 nan 8.250 nan 0.000 0.446 61 A N 2.969 125.838 122.820 0.081 0.000 2.478 61 A HA 0.348 4.671 4.320 0.005 0.000 0.327 61 A C -0.505 177.095 177.584 0.027 0.000 1.431 61 A CA -0.279 51.789 52.037 0.052 0.000 1.014 61 A CB 0.246 19.273 19.000 0.044 0.000 1.143 61 A HN 0.731 nan 8.150 nan 0.000 0.532 62 E N 0.808 121.023 120.200 0.024 0.000 2.447 62 E HA 0.190 4.543 4.350 0.005 0.000 0.258 62 E C -1.195 175.409 176.600 0.007 0.000 0.916 62 E CA -0.979 55.431 56.400 0.016 0.000 0.846 62 E CB 1.022 30.735 29.700 0.023 0.000 1.517 62 E HN 0.581 nan 8.360 nan 0.000 0.418 63 D N 0.124 120.527 120.400 0.006 0.000 2.554 63 D HA 0.084 4.727 4.640 0.005 0.000 0.251 63 D C 0.926 177.219 176.300 -0.011 0.000 1.213 63 D CA 1.878 55.879 54.000 0.000 0.000 0.900 63 D CB -0.188 40.615 40.800 0.005 0.000 1.135 63 D HN 0.733 nan 8.370 nan 0.000 0.522 64 G N 2.732 111.523 108.800 -0.015 0.000 2.238 64 G HA2 -0.367 3.596 3.960 0.005 0.000 0.270 64 G HA3 -0.367 3.596 3.960 0.005 0.000 0.270 64 G C 0.588 175.453 174.900 -0.057 0.000 0.977 64 G CA 1.567 46.650 45.100 -0.029 0.000 0.639 64 G HN 0.747 nan 8.290 nan 0.000 0.544 65 K N -2.074 118.297 120.400 -0.049 0.000 2.128 65 K HA 0.768 5.091 4.320 0.005 0.000 0.254 65 K C -1.247 175.332 176.600 -0.035 0.000 0.872 65 K CA -1.206 55.038 56.287 -0.070 0.000 0.733 65 K CB 0.454 32.893 32.500 -0.102 0.000 1.521 65 K HN 0.100 nan 8.250 nan 0.000 0.406 66 L N 2.442 123.639 121.223 -0.044 0.000 2.334 66 L HA 0.466 4.809 4.340 0.005 0.000 0.276 66 L C -0.649 176.215 176.870 -0.009 0.000 1.014 66 L CA -0.877 53.955 54.840 -0.013 0.000 0.815 66 L CB 1.813 43.853 42.059 -0.032 0.000 1.268 66 L HN 0.617 nan 8.230 nan 0.000 0.428 67 V N 2.195 122.126 119.914 0.029 0.000 2.304 67 V HA 0.457 4.580 4.120 0.005 0.000 0.278 67 V C -0.400 175.740 176.094 0.076 0.000 1.018 67 V CA -0.480 61.844 62.300 0.040 0.000 0.814 67 V CB 1.217 33.072 31.823 0.055 0.000 1.021 67 V HN 0.521 nan 8.190 nan 0.000 0.440 68 I N 5.721 126.294 120.570 0.006 0.000 2.282 68 I HA 0.454 4.628 4.170 0.005 0.000 0.290 68 I C 0.809 176.953 176.117 0.046 0.000 1.090 68 I CA 0.543 61.853 61.300 0.017 0.000 1.231 68 I CB 0.331 38.188 38.000 -0.239 0.000 1.434 68 I HN 0.898 nan 8.210 nan 0.000 0.487 69 D N 5.301 125.865 120.400 0.272 0.000 2.746 69 D HA -0.220 4.423 4.640 0.005 0.000 0.236 69 D C 1.262 177.734 176.300 0.286 0.000 1.129 69 D CA 1.127 55.346 54.000 0.364 0.000 0.691 69 D CB -0.600 40.627 40.800 0.710 0.000 1.077 69 D HN 0.996 nan 8.370 nan 0.000 0.432 70 G N 0.449 109.351 108.800 0.171 0.000 2.779 70 G HA2 -0.413 3.550 3.960 0.005 0.000 0.230 70 G HA3 -0.413 3.550 3.960 0.005 0.000 0.230 70 G C 0.556 175.524 174.900 0.113 0.000 1.243 70 G CA 0.726 45.901 45.100 0.126 0.000 0.769 70 G HN 0.531 nan 8.290 nan 0.000 0.516 71 K N 2.400 122.905 120.400 0.174 0.000 2.258 71 K HA 0.385 4.708 4.320 0.005 0.000 0.266 71 K C 1.059 177.691 176.600 0.053 0.000 1.204 71 K CA 0.211 56.595 56.287 0.162 0.000 1.206 71 K CB -0.226 32.494 32.500 0.368 0.000 0.854 71 K HN 0.802 nan 8.250 nan 0.000 0.453 72 A N 4.949 127.795 122.820 0.044 0.000 2.532 72 A HA -0.007 4.316 4.320 0.005 0.000 0.269 72 A C -0.051 177.526 177.584 -0.013 0.000 1.079 72 A CA 0.280 52.325 52.037 0.012 0.000 0.800 72 A CB -0.336 18.675 19.000 0.019 0.000 1.000 72 A HN 0.626 nan 8.150 nan 0.000 0.522 73 I N 2.258 122.801 120.570 -0.045 0.000 2.562 73 I HA 0.478 4.651 4.170 0.005 0.000 0.301 73 I C 0.502 176.561 176.117 -0.097 0.000 1.003 73 I CA 0.358 61.617 61.300 -0.069 0.000 1.127 73 I CB 2.539 40.474 38.000 -0.108 0.000 1.304 73 I HN 0.662 nan 8.210 nan 0.000 0.446 74 T N 5.000 119.464 114.554 -0.150 0.000 2.942 74 T HA 0.723 5.076 4.350 0.005 0.000 0.289 74 T C -0.685 173.815 174.700 -0.334 0.000 1.044 74 T CA -0.534 61.392 62.100 -0.290 0.000 1.023 74 T CB 1.907 70.434 68.868 -0.568 0.000 1.123 74 T HN 0.447 nan 8.240 nan 0.000 0.512 75 I N -0.463 119.898 120.570 -0.348 0.000 2.433 75 I HA 0.700 4.873 4.170 0.005 0.000 0.292 75 I C -1.749 174.206 176.117 -0.270 0.000 1.001 75 I CA -1.012 60.143 61.300 -0.242 0.000 1.119 75 I CB 0.876 38.795 38.000 -0.135 0.000 1.289 75 I HN 0.620 nan 8.210 nan 0.000 0.438 76 F N 6.141 126.102 119.950 0.018 0.000 2.402 76 F HA 0.439 4.969 4.527 0.005 0.000 0.355 76 F C 1.203 176.966 175.800 -0.061 0.000 1.123 76 F CA -0.389 57.590 58.000 -0.036 0.000 1.021 76 F CB 1.872 40.811 39.000 -0.102 0.000 1.160 76 F HN 0.686 nan 8.300 nan 0.000 0.451 77 Q N 2.135 122.020 119.800 0.142 0.000 1.813 77 Q HA -0.077 4.266 4.340 0.005 0.000 0.261 77 Q C 0.143 176.144 176.000 0.001 0.000 0.975 77 Q CA 0.767 56.602 55.803 0.053 0.000 0.881 77 Q CB -0.039 28.721 28.738 0.036 0.000 0.924 77 Q HN 0.550 nan 8.270 nan 0.000 0.425 78 E N 1.404 121.584 120.200 -0.034 0.000 2.990 78 E HA -0.251 4.102 4.350 0.005 0.000 0.356 78 E C -0.909 175.633 176.600 -0.097 0.000 0.727 78 E CA 1.030 57.377 56.400 -0.089 0.000 1.233 78 E CB -0.347 29.270 29.700 -0.137 0.000 0.780 78 E HN 0.367 nan 8.360 nan 0.000 0.450 79 R N 1.921 122.360 120.500 -0.101 0.000 2.412 79 R HA 0.523 4.866 4.340 0.005 0.000 0.304 79 R C -1.104 175.155 176.300 -0.067 0.000 1.066 79 R CA -0.813 55.235 56.100 -0.086 0.000 0.923 79 R CB 0.959 31.158 30.300 -0.167 0.000 1.156 79 R HN 0.436 nan 8.270 nan 0.000 0.513 80 D N 2.139 122.520 120.400 -0.032 0.000 2.984 80 D HA -0.063 4.580 4.640 0.005 0.000 0.208 80 D C -2.126 174.046 176.300 -0.212 0.000 1.230 80 D CA -0.410 53.547 54.000 -0.072 0.000 0.570 80 D CB 0.453 41.212 40.800 -0.067 0.000 0.368 80 D HN 0.302 nan 8.370 nan 0.000 0.173 81 P HA -0.199 nan 4.420 nan 0.000 0.216 81 P C 1.478 178.535 177.300 -0.406 0.000 1.153 81 P CA 1.400 64.164 63.100 -0.559 0.000 0.858 81 P CB 0.107 31.166 31.700 -1.070 0.000 0.789 82 E N -0.068 119.940 120.200 -0.320 0.000 2.114 82 E HA -0.265 4.088 4.350 0.005 0.000 0.199 82 E C 1.807 178.307 176.600 -0.167 0.000 1.008 82 E CA 1.124 57.413 56.400 -0.184 0.000 0.810 82 E CB -1.534 28.086 29.700 -0.135 0.000 0.739 82 E HN 0.330 nan 8.360 nan 0.000 0.456 83 N N 1.211 119.803 118.700 -0.180 0.000 2.094 83 N HA -0.141 4.602 4.740 0.005 0.000 0.191 83 N C 1.925 177.310 175.510 -0.209 0.000 1.023 83 N CA 1.905 54.858 53.050 -0.160 0.000 0.857 83 N CB -0.182 38.220 38.487 -0.142 0.000 1.013 83 N HN 0.253 nan 8.380 nan 0.000 0.426 84 I N 0.269 120.654 120.570 -0.309 0.000 3.780 84 I HA -0.097 4.076 4.170 0.005 0.000 0.123 84 I C 1.791 177.686 176.117 -0.370 0.000 1.013 84 I CA 0.852 61.930 61.300 -0.369 0.000 1.344 84 I CB -0.305 37.339 38.000 -0.593 0.000 1.195 84 I HN -0.138 nan 8.210 nan 0.000 0.453 85 K N -1.676 118.393 120.400 -0.551 0.000 2.448 85 K HA 0.123 4.446 4.320 0.005 0.000 0.220 85 K C 1.474 177.980 176.600 -0.156 0.000 1.259 85 K CA 0.626 56.700 56.287 -0.355 0.000 0.810 85 K CB -0.969 31.291 32.500 -0.400 0.000 1.540 85 K HN 0.822 nan 8.250 nan 0.000 0.434 86 W N 0.651 121.659 121.300 -0.486 0.000 1.285 86 W HA -0.313 4.350 4.660 0.004 0.000 0.227 86 W C 1.603 178.030 176.519 -0.153 0.000 0.942 86 W CA 0.572 57.725 57.345 -0.321 0.000 0.383 86 W CB -1.454 27.848 29.460 -0.262 0.000 1.941 86 W HN 0.443 nan 8.180 nan 0.000 1.391 87 G N -0.308 108.551 108.800 0.099 0.000 2.462 87 G HA2 -0.157 3.806 3.960 0.005 0.000 0.220 87 G HA3 -0.157 3.806 3.960 0.005 0.000 0.220 87 G C 0.237 175.191 174.900 0.090 0.000 1.121 87 G CA 1.303 46.441 45.100 0.065 0.000 0.758 87 G HN 0.211 nan 8.290 nan 0.000 0.559 88 D N -0.286 120.196 120.400 0.138 0.000 2.280 88 D HA 0.524 5.167 4.640 0.005 0.000 0.243 88 D C 0.860 177.337 176.300 0.294 0.000 1.129 88 D CA 0.696 54.822 54.000 0.210 0.000 0.848 88 D CB 1.345 42.302 40.800 0.262 0.000 1.107 88 D HN 0.262 nan 8.370 nan 0.000 0.471 89 A N 2.134 125.062 122.820 0.180 0.000 3.711 89 A HA 0.094 4.417 4.320 0.005 0.000 0.206 89 A C 1.171 178.800 177.584 0.075 0.000 1.003 89 A CA 0.503 52.622 52.037 0.137 0.000 1.885 89 A CB -1.903 17.216 19.000 0.198 0.000 0.743 89 A HN 1.504 nan 8.150 nan 0.000 0.709 90 G N -0.571 108.271 108.800 0.069 0.000 2.331 90 G HA2 0.116 4.079 3.960 0.005 0.000 0.254 90 G HA3 0.116 4.079 3.960 0.005 0.000 0.254 90 G C 0.188 175.087 174.900 -0.002 0.000 0.879 90 G CA 1.137 46.256 45.100 0.031 0.000 1.287 90 G HN 1.932 nan 8.290 nan 0.000 0.383 91 T N 1.411 115.933 114.554 -0.053 0.000 3.327 91 T HA 0.605 4.958 4.350 0.005 0.000 0.244 91 T C 2.024 176.609 174.700 -0.193 0.000 1.074 91 T CA 0.826 62.828 62.100 -0.164 0.000 1.156 91 T CB -0.355 68.336 68.868 -0.295 0.000 1.087 91 T HN 1.452 nan 8.240 nan 0.000 0.575 92 A N 1.419 124.216 122.820 -0.038 0.000 1.909 92 A HA -0.126 4.198 4.320 0.005 0.000 0.221 92 A C 0.191 177.712 177.584 -0.106 0.000 1.223 92 A CA 1.627 53.670 52.037 0.010 0.000 0.658 92 A CB -0.547 18.605 19.000 0.253 0.000 0.831 92 A HN 0.672 nan 8.150 nan 0.000 0.462 93 Y N -1.173 119.015 120.300 -0.186 0.000 2.342 93 Y HA 0.484 5.037 4.550 0.005 0.000 0.338 93 Y C 0.196 175.935 175.900 -0.268 0.000 0.965 93 Y CA -1.211 56.778 58.100 -0.185 0.000 1.159 93 Y CB 1.202 39.580 38.460 -0.137 0.000 1.157 93 Y HN 0.280 nan 8.280 nan 0.000 0.486 94 V N 3.258 123.035 119.914 -0.229 0.000 2.667 94 V HA 0.890 5.013 4.120 0.005 0.000 0.308 94 V C -0.827 175.201 176.094 -0.109 0.000 1.048 94 V CA -0.916 61.185 62.300 -0.331 0.000 0.928 94 V CB 1.698 33.171 31.823 -0.583 0.000 1.004 94 V HN 0.566 nan 8.190 nan 0.000 0.444 95 V N 3.501 123.393 119.914 -0.037 0.000 2.667 95 V HA 0.735 4.859 4.120 0.005 0.000 0.308 95 V C -0.416 175.769 176.094 0.151 0.000 1.048 95 V CA -0.238 62.091 62.300 0.049 0.000 0.928 95 V CB 1.759 33.598 31.823 0.027 0.000 1.004 95 V HN 1.093 nan 8.190 nan 0.000 0.444 96 E N 3.477 123.792 120.200 0.191 0.000 2.238 96 E HA 0.497 4.850 4.350 0.005 0.000 0.267 96 E C -0.393 176.342 176.600 0.225 0.000 0.887 96 E CA -0.432 56.127 56.400 0.265 0.000 0.769 96 E CB 2.366 32.264 29.700 0.329 0.000 1.187 96 E HN 0.899 nan 8.360 nan 0.000 0.416 97 S N 0.829 116.665 115.700 0.227 0.000 2.965 97 S HA 0.261 4.734 4.470 0.005 0.000 0.165 97 S C 0.691 175.391 174.600 0.167 0.000 0.735 97 S CA 0.446 58.750 58.200 0.173 0.000 0.985 97 S CB 0.203 63.491 63.200 0.147 0.000 0.675 97 S HN 0.702 nan 8.310 nan 0.000 0.592 98 T N 0.091 114.726 114.554 0.135 0.000 13.396 98 T HA -0.119 4.234 4.350 0.005 0.000 0.416 98 T C 1.197 175.860 174.700 -0.062 0.000 1.466 98 T CA 2.071 64.197 62.100 0.044 0.000 2.394 98 T CB -1.865 67.020 68.868 0.030 0.000 2.763 98 T HN 1.636 nan 8.240 nan 0.000 0.539 99 G N -0.181 108.579 108.800 -0.066 0.000 2.698 99 G HA2 -0.216 3.747 3.960 0.005 0.000 0.200 99 G HA3 -0.216 3.747 3.960 0.005 0.000 0.200 99 G C 0.803 175.631 174.900 -0.120 0.000 2.083 99 G CA 0.637 45.690 45.100 -0.079 0.000 1.629 99 G HN 1.277 nan 8.290 nan 0.000 0.565 100 V N 2.431 122.189 119.914 -0.261 0.000 2.217 100 V HA -0.007 4.116 4.120 0.005 0.000 0.248 100 V C 1.775 177.787 176.094 -0.137 0.000 1.050 100 V CA 2.297 64.428 62.300 -0.282 0.000 1.007 100 V CB -1.123 30.397 31.823 -0.506 0.000 0.639 100 V HN 0.420 nan 8.190 nan 0.000 0.452 101 F N 1.370 121.326 119.950 0.010 0.000 2.549 101 F HA 0.392 4.923 4.527 0.006 0.000 0.400 101 F C 0.520 176.339 175.800 0.031 0.000 1.011 101 F CA 1.178 59.185 58.000 0.011 0.000 1.148 101 F CB -1.042 37.965 39.000 0.011 0.000 0.993 101 F HN 0.141 nan 8.300 nan 0.000 0.540 102 T N 1.904 116.585 114.554 0.212 0.000 3.610 102 T HA 0.455 4.808 4.350 0.005 0.000 0.419 102 T C -0.882 173.880 174.700 0.104 0.000 1.582 102 T CA -0.230 61.953 62.100 0.137 0.000 1.146 102 T CB 0.756 69.687 68.868 0.106 0.000 1.460 102 T HN 0.964 nan 8.240 nan 0.000 0.465 103 T N 4.096 118.702 114.554 0.087 0.000 3.045 103 T HA -0.014 4.340 4.350 0.005 0.000 0.367 103 T C 0.721 175.454 174.700 0.055 0.000 1.669 103 T CA 0.148 62.287 62.100 0.064 0.000 0.957 103 T CB -0.206 68.697 68.868 0.058 0.000 1.914 103 T HN 0.746 nan 8.240 nan 0.000 0.508 104 M N 2.258 121.884 119.600 0.043 0.000 2.065 104 M HA -0.105 4.378 4.480 0.005 0.000 0.259 104 M C 2.067 178.382 176.300 0.024 0.000 1.069 104 M CA 2.173 57.493 55.300 0.033 0.000 1.110 104 M CB -0.624 31.991 32.600 0.024 0.000 1.328 104 M HN 0.784 nan 8.290 nan 0.000 0.405 105 E N 0.614 120.828 120.200 0.022 0.000 2.094 105 E HA -0.313 4.040 4.350 0.005 0.000 0.232 105 E C 1.906 178.509 176.600 0.005 0.000 1.055 105 E CA 2.090 58.498 56.400 0.013 0.000 0.923 105 E CB -0.679 29.032 29.700 0.017 0.000 0.815 105 E HN 0.420 nan 8.360 nan 0.000 0.502 106 K N 0.477 120.886 120.400 0.015 0.000 1.965 106 K HA -0.076 4.247 4.320 0.005 0.000 0.214 106 K C 2.155 178.718 176.600 -0.061 0.000 1.046 106 K CA 1.560 57.839 56.287 -0.013 0.000 0.944 106 K CB -0.828 31.714 32.500 0.071 0.000 0.726 106 K HN 0.248 nan 8.250 nan 0.000 0.441 107 A N 0.482 123.301 122.820 -0.002 0.000 1.892 107 A HA -0.169 4.154 4.320 0.005 0.000 0.218 107 A C 2.416 180.018 177.584 0.030 0.000 1.188 107 A CA 2.332 54.381 52.037 0.019 0.000 0.631 107 A CB -1.662 17.384 19.000 0.077 0.000 0.822 107 A HN 0.471 nan 8.150 nan 0.000 0.447 108 G N -0.718 108.096 108.800 0.023 0.000 2.517 108 G HA2 -0.078 3.885 3.960 0.005 0.000 0.222 108 G HA3 -0.078 3.885 3.960 0.005 0.000 0.222 108 G C 1.615 176.521 174.900 0.011 0.000 1.109 108 G CA 1.569 46.680 45.100 0.018 0.000 0.746 108 G HN 0.919 nan 8.290 nan 0.000 0.576 109 A N 0.072 122.878 122.820 -0.023 0.000 1.930 109 A HA -0.042 4.281 4.320 0.005 0.000 0.217 109 A C 1.906 179.470 177.584 -0.033 0.000 1.175 109 A CA 1.796 53.798 52.037 -0.059 0.000 0.627 109 A CB -0.760 18.160 19.000 -0.135 0.000 0.815 109 A HN 0.546 nan 8.150 nan 0.000 0.443 110 H N 0.222 119.247 119.070 -0.075 0.000 2.325 110 H HA -0.219 4.340 4.556 0.005 0.000 0.293 110 H C 1.861 177.193 175.328 0.008 0.000 1.106 110 H CA 1.957 57.984 56.048 -0.035 0.000 1.247 110 H CB -0.327 29.471 29.762 0.059 0.000 1.359 110 H HN 0.483 nan 8.280 nan 0.000 0.488 111 L N 0.030 121.368 121.223 0.192 0.000 2.211 111 L HA -0.262 4.081 4.340 0.005 0.000 0.216 111 L C 2.381 179.282 176.870 0.053 0.000 1.092 111 L CA 1.243 56.131 54.840 0.080 0.000 0.767 111 L CB -0.606 41.468 42.059 0.025 0.000 0.894 111 L HN 0.115 nan 8.230 nan 0.000 0.437 112 K N 1.210 121.632 120.400 0.038 0.000 2.032 112 K HA -0.097 4.226 4.320 0.005 0.000 0.209 112 K C 2.165 178.769 176.600 0.006 0.000 1.048 112 K CA 1.602 57.892 56.287 0.005 0.000 0.927 112 K CB -1.128 31.361 32.500 -0.019 0.000 0.712 112 K HN 0.361 nan 8.250 nan 0.000 0.441 113 G N -1.756 107.056 108.800 0.020 0.000 2.422 113 G HA2 0.054 4.017 3.960 0.005 0.000 0.218 113 G HA3 0.054 4.017 3.960 0.005 0.000 0.218 113 G C 1.026 175.943 174.900 0.029 0.000 1.140 113 G CA 1.221 46.317 45.100 -0.006 0.000 0.775 113 G HN 0.547 nan 8.290 nan 0.000 0.545 114 G N -0.978 107.868 108.800 0.077 0.000 3.768 114 G HA2 0.501 4.464 3.960 0.005 0.000 0.109 114 G HA3 0.501 4.464 3.960 0.005 0.000 0.109 114 G C 0.652 175.565 174.900 0.023 0.000 1.126 114 G CA 0.976 46.110 45.100 0.057 0.000 1.143 114 G HN 1.418 nan 8.290 nan 0.000 0.407 115 A N -0.201 122.617 122.820 -0.004 0.000 3.021 115 A HA 0.105 4.428 4.320 0.005 0.000 0.994 115 A C 0.954 178.459 177.584 -0.131 0.000 2.034 115 A CA 2.497 54.448 52.037 -0.144 0.000 2.698 115 A CB -0.502 18.433 19.000 -0.108 0.000 1.499 115 A HN 1.230 nan 8.150 nan 0.000 0.760 116 K N -1.516 118.761 120.400 -0.205 0.000 2.924 116 K HA 0.263 4.586 4.320 0.005 0.000 0.232 116 K C -0.255 176.176 176.600 -0.282 0.000 1.932 116 K CA 0.720 56.864 56.287 -0.239 0.000 1.209 116 K CB 0.239 32.538 32.500 -0.335 0.000 2.242 116 K HN 0.701 nan 8.250 nan 0.000 0.463 117 R N 0.539 120.756 120.500 -0.471 0.000 2.562 117 R HA 0.522 4.865 4.340 0.005 0.000 0.298 117 R C -0.849 175.279 176.300 -0.287 0.000 0.961 117 R CA -0.587 55.274 56.100 -0.398 0.000 0.881 117 R CB 1.186 31.129 30.300 -0.595 0.000 1.159 117 R HN 0.143 nan 8.270 nan 0.000 0.450 118 I N 1.249 121.735 120.570 -0.139 0.000 2.465 118 I HA 0.287 4.460 4.170 0.005 0.000 0.291 118 I C -0.536 175.563 176.117 -0.031 0.000 1.014 118 I CA -0.851 60.409 61.300 -0.066 0.000 1.093 118 I CB 2.308 40.316 38.000 0.014 0.000 1.267 118 I HN 0.239 nan 8.210 nan 0.000 0.431 119 V N 7.959 127.863 119.914 -0.016 0.000 2.483 119 V HA 0.610 4.733 4.120 0.005 0.000 0.295 119 V C -0.438 175.685 176.094 0.047 0.000 1.035 119 V CA -0.331 61.962 62.300 -0.012 0.000 0.896 119 V CB 1.483 33.277 31.823 -0.048 0.000 0.986 119 V HN 0.542 nan 8.190 nan 0.000 0.447 120 I N 5.206 125.822 120.570 0.076 0.000 2.648 120 I HA 0.459 4.632 4.170 0.005 0.000 0.304 120 I C 0.180 176.398 176.117 0.168 0.000 1.009 120 I CA -0.671 60.706 61.300 0.128 0.000 1.114 120 I CB 2.459 40.541 38.000 0.138 0.000 1.293 120 I HN 0.728 nan 8.210 nan 0.000 0.449 121 S N 4.163 119.983 115.700 0.201 0.000 2.955 121 S HA 0.803 5.276 4.470 0.005 0.000 0.294 121 S C -0.215 174.478 174.600 0.155 0.000 1.198 121 S CA -0.440 57.929 58.200 0.282 0.000 1.008 121 S CB 0.297 63.676 63.200 0.298 0.000 1.279 121 S HN 1.030 nan 8.310 nan 0.000 0.508 122 A N 2.474 125.385 122.820 0.152 0.000 2.506 122 A HA 0.424 4.747 4.320 0.005 0.000 0.468 122 A C -3.256 174.384 177.584 0.094 0.000 0.618 122 A CA -1.277 50.805 52.037 0.074 0.000 0.468 122 A CB -1.016 18.013 19.000 0.049 0.000 2.447 122 A HN 0.487 nan 8.150 nan 0.000 0.425 123 P HA 0.516 nan 4.420 nan 0.000 0.280 123 P C 0.092 177.434 177.300 0.069 0.000 1.278 123 P CA 0.120 63.262 63.100 0.071 0.000 0.787 123 P CB 0.668 32.397 31.700 0.049 0.000 1.163 124 S N -2.911 112.828 115.700 0.065 0.000 2.579 124 S HA 0.485 4.958 4.470 0.005 0.000 0.290 124 S C 0.578 175.209 174.600 0.052 0.000 1.123 124 S CA 0.008 58.244 58.200 0.060 0.000 0.894 124 S CB 0.554 63.797 63.200 0.071 0.000 1.095 124 S HN 0.430 nan 8.310 nan 0.000 0.450 125 A N 2.561 125.407 122.820 0.042 0.000 1.845 125 A HA 0.060 4.383 4.320 0.005 0.000 0.215 125 A C 0.765 178.371 177.584 0.038 0.000 1.195 125 A CA 1.481 53.539 52.037 0.035 0.000 0.616 125 A CB -0.480 18.537 19.000 0.029 0.000 0.832 125 A HN 0.723 nan 8.150 nan 0.000 0.443 126 D N -0.155 120.268 120.400 0.040 0.000 2.380 126 D HA 0.550 5.193 4.640 0.005 0.000 0.230 126 D C -0.288 176.042 176.300 0.049 0.000 1.154 126 D CA 1.341 55.364 54.000 0.039 0.000 0.859 126 D CB 0.351 41.172 40.800 0.035 0.000 1.045 126 D HN 0.806 nan 8.370 nan 0.000 0.495 127 A N 3.604 126.456 122.820 0.053 0.000 2.593 127 A HA 0.196 4.519 4.320 0.005 0.000 0.445 127 A C -2.724 174.914 177.584 0.090 0.000 0.678 127 A CA -1.214 50.862 52.037 0.064 0.000 0.490 127 A CB -0.835 18.206 19.000 0.067 0.000 2.267 127 A HN 0.394 nan 8.150 nan 0.000 0.428 128 P HA 0.479 nan 4.420 nan 0.000 0.267 128 P C -0.381 177.045 177.300 0.211 0.000 1.205 128 P CA 0.344 63.546 63.100 0.170 0.000 0.765 128 P CB 0.454 32.240 31.700 0.144 0.000 0.828 129 M N 3.669 123.452 119.600 0.306 0.000 2.395 129 M HA 0.640 5.123 4.480 0.005 0.000 0.307 129 M C -1.704 174.911 176.300 0.526 0.000 1.091 129 M CA -0.286 55.199 55.300 0.308 0.000 0.919 129 M CB 1.277 33.976 32.600 0.165 0.000 1.662 129 M HN 0.107 nan 8.290 nan 0.000 0.440 130 F N 2.597 122.569 119.950 0.037 0.000 2.980 130 F HA 0.894 5.424 4.527 0.004 0.000 0.335 130 F C -0.495 175.305 175.800 -0.000 0.000 1.210 130 F CA -0.350 57.656 58.000 0.009 0.000 0.986 130 F CB 1.730 40.726 39.000 -0.006 0.000 1.469 130 F HN 0.574 nan 8.300 nan 0.000 0.519 131 V N -0.465 119.557 119.914 0.180 0.000 3.307 131 V HA 0.262 4.385 4.120 0.005 0.000 0.283 131 V C -0.206 175.886 176.094 -0.003 0.000 1.618 131 V CA -0.897 61.443 62.300 0.065 0.000 1.052 131 V CB 1.693 33.529 31.823 0.023 0.000 1.200 131 V HN 0.779 nan 8.190 nan 0.000 0.468 132 M N 1.063 120.637 119.600 -0.042 0.000 2.086 132 M HA -0.014 4.470 4.480 0.005 0.000 0.261 132 M C 1.832 178.050 176.300 -0.138 0.000 1.067 132 M CA 2.936 58.183 55.300 -0.090 0.000 1.116 132 M CB -0.786 31.774 32.600 -0.067 0.000 1.348 132 M HN 1.132 nan 8.290 nan 0.000 0.407 133 G N -0.432 108.297 108.800 -0.118 0.000 2.524 133 G HA2 -0.166 3.798 3.960 0.005 0.000 0.215 133 G HA3 -0.166 3.798 3.960 0.005 0.000 0.215 133 G C 1.251 175.995 174.900 -0.260 0.000 1.239 133 G CA 1.276 46.291 45.100 -0.142 0.000 0.798 133 G HN 0.396 nan 8.290 nan 0.000 0.557 134 V N 3.335 123.080 119.914 -0.282 0.000 2.871 134 V HA -0.162 3.961 4.120 0.005 0.000 0.256 134 V C 2.584 178.329 176.094 -0.581 0.000 1.082 134 V CA 1.460 63.514 62.300 -0.410 0.000 1.105 134 V CB -1.018 30.659 31.823 -0.243 0.000 0.713 134 V HN 0.696 nan 8.190 nan 0.000 0.473 135 N N -0.092 118.326 118.700 -0.469 0.000 2.111 135 N HA -0.376 4.367 4.740 0.005 0.000 0.197 135 N C 1.046 176.460 175.510 -0.159 0.000 1.011 135 N CA 2.062 54.832 53.050 -0.466 0.000 0.880 135 N CB -0.680 37.761 38.487 -0.077 0.000 1.031 135 N HN 0.583 nan 8.380 nan 0.000 0.444 136 H N 0.098 119.163 119.070 -0.008 0.000 1.452 136 H HA -0.255 4.304 4.556 0.006 0.000 0.090 136 H C 1.090 176.684 175.328 0.442 0.000 1.657 136 H CA 1.498 57.652 56.048 0.177 0.000 1.901 136 H CB -1.430 28.414 29.762 0.136 0.000 2.257 136 H HN 0.316 nan 8.280 nan 0.000 0.961 137 F N 2.546 122.722 119.950 0.376 0.000 2.604 137 F HA -0.005 4.525 4.527 0.005 0.000 0.298 137 F C 2.334 178.308 175.800 0.290 0.000 1.131 137 F CA 1.463 59.633 58.000 0.283 0.000 1.457 137 F CB -0.597 38.497 39.000 0.157 0.000 1.095 137 F HN 0.336 nan 8.300 nan 0.000 0.574 138 K N -0.298 120.317 120.400 0.358 0.000 2.052 138 K HA -0.292 4.031 4.320 0.005 0.000 0.215 138 K C 0.377 177.316 176.600 0.564 0.000 1.053 138 K CA 1.287 57.743 56.287 0.283 0.000 0.934 138 K CB -0.681 31.793 32.500 -0.043 0.000 0.717 138 K HN 0.151 nan 8.250 nan 0.000 0.450 139 Y N 0.675 121.420 120.300 0.741 0.000 2.677 139 Y HA 0.168 4.721 4.550 0.006 0.000 0.335 139 Y C -0.645 175.346 175.900 0.151 0.000 1.162 139 Y CA -0.510 57.774 58.100 0.306 0.000 1.483 139 Y CB 0.223 38.779 38.460 0.160 0.000 1.209 139 Y HN 0.140 nan 8.280 nan 0.000 0.528 140 A N 5.479 127.918 122.820 -0.635 0.000 2.319 140 A HA 0.282 4.606 4.320 0.005 0.000 0.310 140 A C 0.678 177.826 177.584 -0.726 0.000 1.152 140 A CA -0.580 51.137 52.037 -0.533 0.000 0.783 140 A CB 0.391 19.206 19.000 -0.309 0.000 1.184 140 A HN 0.988 nan 8.150 nan 0.000 0.474 141 N N 2.028 120.438 118.700 -0.484 0.000 2.202 141 N HA -0.341 4.402 4.740 0.005 0.000 0.197 141 N C 1.828 177.202 175.510 -0.227 0.000 0.995 141 N CA 1.577 54.462 53.050 -0.274 0.000 0.894 141 N CB -0.175 38.252 38.487 -0.100 0.000 1.010 141 N HN 0.761 nan 8.380 nan 0.000 0.453 142 S N 0.505 116.067 115.700 -0.230 0.000 2.440 142 S HA -0.124 4.349 4.470 0.005 0.000 0.240 142 S C 0.698 175.203 174.600 -0.159 0.000 1.014 142 S CA 0.516 58.620 58.200 -0.161 0.000 0.980 142 S CB -0.349 62.763 63.200 -0.147 0.000 0.775 142 S HN 0.265 nan 8.310 nan 0.000 0.499 143 L N 1.374 122.445 121.223 -0.254 0.000 2.292 143 L HA 0.410 4.753 4.340 0.005 0.000 0.284 143 L C 1.264 178.077 176.870 -0.094 0.000 1.065 143 L CA -0.520 54.202 54.840 -0.198 0.000 0.806 143 L CB 1.249 43.099 42.059 -0.347 0.000 1.175 143 L HN -0.001 nan 8.230 nan 0.000 0.431 144 K N 3.852 124.226 120.400 -0.043 0.000 2.214 144 K HA 0.298 4.621 4.320 0.005 0.000 0.201 144 K C 0.159 176.756 176.600 -0.006 0.000 1.049 144 K CA 0.621 56.887 56.287 -0.034 0.000 0.978 144 K CB 0.635 33.110 32.500 -0.042 0.000 0.842 144 K HN 0.603 nan 8.250 nan 0.000 0.474 145 I N -1.997 118.587 120.570 0.022 0.000 2.934 145 I HA 0.503 4.676 4.170 0.005 0.000 0.306 145 I C -1.076 175.063 176.117 0.035 0.000 1.110 145 I CA -0.968 60.344 61.300 0.020 0.000 1.019 145 I CB 2.686 40.698 38.000 0.020 0.000 1.227 145 I HN -0.209 nan 8.210 nan 0.000 0.434 146 I N 2.703 123.271 120.570 -0.004 0.000 2.827 146 I HA 0.465 4.638 4.170 0.005 0.000 0.298 146 I C -1.188 174.926 176.117 -0.004 0.000 1.235 146 I CA -0.129 61.142 61.300 -0.048 0.000 1.021 146 I CB 2.546 40.407 38.000 -0.233 0.000 1.259 146 I HN 0.907 nan 8.210 nan 0.000 0.427 147 S N 4.618 120.350 115.700 0.052 0.000 2.607 147 S HA 0.552 5.025 4.470 0.005 0.000 0.303 147 S C -0.967 173.715 174.600 0.136 0.000 1.086 147 S CA -0.545 57.716 58.200 0.102 0.000 0.995 147 S CB 1.613 64.887 63.200 0.123 0.000 1.084 147 S HN 0.673 nan 8.310 nan 0.000 0.507 148 N N 1.534 120.337 118.700 0.170 0.000 2.569 148 N HA 0.597 5.340 4.740 0.005 0.000 0.254 148 N C -0.172 175.522 175.510 0.308 0.000 1.004 148 N CA -0.179 52.998 53.050 0.212 0.000 0.904 148 N CB 1.368 39.920 38.487 0.109 0.000 1.165 148 N HN 0.915 nan 8.380 nan 0.000 0.513 149 A N 1.929 124.882 122.820 0.222 0.000 2.664 149 A HA -0.038 4.285 4.320 0.005 0.000 0.228 149 A C 0.967 178.666 177.584 0.192 0.000 1.091 149 A CA 0.472 52.610 52.037 0.169 0.000 0.793 149 A CB -0.129 18.945 19.000 0.123 0.000 1.003 149 A HN 0.594 nan 8.150 nan 0.000 0.510 150 S N -1.020 114.731 115.700 0.085 0.000 2.598 150 S HA 0.156 4.629 4.470 0.005 0.000 0.256 150 S C 1.817 176.431 174.600 0.024 0.000 1.350 150 S CA -0.169 58.023 58.200 -0.013 0.000 0.984 150 S CB -0.241 62.948 63.200 -0.019 0.000 0.930 150 S HN 1.392 nan 8.310 nan 0.000 0.577 151 C N 0.925 120.181 119.300 -0.073 0.000 2.336 151 C HA -0.119 4.344 4.460 0.005 0.000 0.278 151 C C 2.547 177.813 174.990 0.460 0.000 1.172 151 C CA 1.591 60.689 59.018 0.133 0.000 1.779 151 C CB -2.275 25.496 27.740 0.051 0.000 1.986 151 C HN 0.903 nan 8.230 nan 0.000 0.430 152 T N 0.825 115.552 114.554 0.288 0.000 2.450 152 T HA -0.251 4.103 4.350 0.005 0.000 0.250 152 T C 1.817 176.648 174.700 0.218 0.000 1.264 152 T CA 3.402 65.686 62.100 0.307 0.000 1.191 152 T CB -1.128 67.707 68.868 -0.056 0.000 0.862 152 T HN 0.764 nan 8.240 nan 0.000 0.411 153 T N 1.955 116.568 114.554 0.098 0.000 2.718 153 T HA -0.211 4.143 4.350 0.005 0.000 0.266 153 T C 1.944 176.681 174.700 0.061 0.000 1.033 153 T CA 1.671 63.805 62.100 0.056 0.000 1.151 153 T CB -0.473 68.422 68.868 0.045 0.000 0.853 153 T HN 0.297 nan 8.240 nan 0.000 0.466 154 N N 0.022 118.791 118.700 0.114 0.000 2.290 154 N HA -0.044 4.699 4.740 0.005 0.000 0.179 154 N C 2.165 177.694 175.510 0.031 0.000 1.016 154 N CA 1.065 54.178 53.050 0.105 0.000 0.871 154 N CB -0.669 37.951 38.487 0.222 0.000 0.987 154 N HN 0.520 nan 8.380 nan 0.000 0.431 155 C N 0.402 119.691 119.300 -0.018 0.000 2.457 155 C HA 0.126 4.589 4.460 0.005 0.000 0.278 155 C C 2.536 177.432 174.990 -0.156 0.000 1.309 155 C CA 0.036 58.941 59.018 -0.189 0.000 1.735 155 C CB -1.292 26.029 27.740 -0.699 0.000 1.992 155 C HN 0.317 nan 8.230 nan 0.000 0.493 156 L N 2.237 123.400 121.223 -0.100 0.000 1.956 156 L HA -0.077 4.266 4.340 0.005 0.000 0.216 156 L C 3.074 179.906 176.870 -0.064 0.000 1.073 156 L CA 2.648 57.445 54.840 -0.071 0.000 0.762 156 L CB -1.911 40.125 42.059 -0.038 0.000 0.889 156 L HN 0.474 nan 8.230 nan 0.000 0.433 157 A N 0.347 123.136 122.820 -0.051 0.000 1.923 157 A HA -0.267 4.056 4.320 0.005 0.000 0.222 157 A C 0.049 177.595 177.584 -0.063 0.000 1.258 157 A CA 2.811 54.813 52.037 -0.058 0.000 0.670 157 A CB -2.357 16.611 19.000 -0.053 0.000 0.834 157 A HN 0.434 nan 8.150 nan 0.000 0.470 158 P HA -0.180 nan 4.420 nan 0.000 0.214 158 P C 1.769 179.031 177.300 -0.062 0.000 1.163 158 P CA 1.346 64.411 63.100 -0.058 0.000 0.889 158 P CB -0.263 31.409 31.700 -0.047 0.000 0.790 159 L N -0.719 120.465 121.223 -0.064 0.000 2.013 159 L HA -0.233 4.110 4.340 0.005 0.000 0.212 159 L C 2.380 179.214 176.870 -0.060 0.000 1.073 159 L CA 2.333 57.128 54.840 -0.075 0.000 0.753 159 L CB -1.323 40.698 42.059 -0.064 0.000 0.890 159 L HN -0.075 nan 8.230 nan 0.000 0.432 160 A N -0.391 122.400 122.820 -0.049 0.000 1.848 160 A HA -0.323 4.001 4.320 0.005 0.000 0.217 160 A C 2.290 179.870 177.584 -0.006 0.000 1.220 160 A CA 2.307 54.326 52.037 -0.030 0.000 0.645 160 A CB -0.948 18.019 19.000 -0.056 0.000 0.842 160 A HN 0.437 nan 8.150 nan 0.000 0.451 161 K N -0.887 119.496 120.400 -0.029 0.000 1.974 161 K HA -0.260 4.063 4.320 0.005 0.000 0.233 161 K C 1.957 178.526 176.600 -0.052 0.000 1.017 161 K CA 2.425 58.697 56.287 -0.025 0.000 1.030 161 K CB -1.260 31.216 32.500 -0.041 0.000 0.728 161 K HN 0.308 nan 8.250 nan 0.000 0.455 162 V N 1.316 121.178 119.914 -0.088 0.000 2.242 162 V HA -0.340 3.783 4.120 0.005 0.000 0.257 162 V C 2.444 178.525 176.094 -0.022 0.000 1.073 162 V CA 2.435 64.664 62.300 -0.120 0.000 1.058 162 V CB -0.594 31.188 31.823 -0.067 0.000 0.664 162 V HN 0.290 nan 8.190 nan 0.000 0.451 163 I N -0.241 120.360 120.570 0.052 0.000 2.206 163 I HA -0.112 4.061 4.170 0.005 0.000 0.239 163 I C 2.427 178.679 176.117 0.224 0.000 1.078 163 I CA 1.985 63.377 61.300 0.153 0.000 1.367 163 I CB -1.288 36.699 38.000 -0.021 0.000 1.078 163 I HN 0.514 nan 8.210 nan 0.000 0.413 164 H N 1.010 120.108 119.070 0.047 0.000 2.389 164 H HA -0.136 4.423 4.556 0.005 0.000 0.299 164 H C 1.551 176.913 175.328 0.056 0.000 1.081 164 H CA 1.911 57.994 56.048 0.058 0.000 1.345 164 H CB -0.039 29.733 29.762 0.016 0.000 1.393 164 H HN 0.283 nan 8.280 nan 0.000 0.520 165 D N -0.131 120.312 120.400 0.073 0.000 2.182 165 D HA -0.161 4.482 4.640 0.005 0.000 0.201 165 D C 1.297 177.578 176.300 -0.031 0.000 0.986 165 D CA 1.261 55.221 54.000 -0.066 0.000 0.847 165 D CB -0.285 40.387 40.800 -0.214 0.000 0.942 165 D HN 0.603 nan 8.370 nan 0.000 0.467 166 H N -1.874 117.193 119.070 -0.005 0.000 2.654 166 H HA 0.232 4.791 4.556 0.005 0.000 0.264 166 H C 0.480 175.636 175.328 -0.286 0.000 0.954 166 H CA 0.080 56.005 56.048 -0.204 0.000 1.199 166 H CB 0.295 29.821 29.762 -0.394 0.000 1.446 166 H HN 0.133 nan 8.280 nan 0.000 0.516 167 F N -1.121 118.853 119.950 0.039 0.000 2.817 167 F HA 0.464 4.995 4.527 0.006 0.000 0.319 167 F C 1.553 177.335 175.800 -0.030 0.000 1.136 167 F CA 0.264 58.269 58.000 0.008 0.000 1.177 167 F CB 0.977 39.992 39.000 0.024 0.000 1.088 167 F HN 0.228 nan 8.300 nan 0.000 0.520 168 G N 0.991 109.842 108.800 0.085 0.000 4.013 168 G HA2 -0.233 3.730 3.960 0.005 0.000 0.255 168 G HA3 -0.233 3.730 3.960 0.005 0.000 0.255 168 G C 0.119 175.041 174.900 0.036 0.000 1.765 168 G CA -0.418 44.692 45.100 0.016 0.000 1.396 168 G HN 0.193 nan 8.290 nan 0.000 0.605 169 I N 0.146 120.766 120.570 0.084 0.000 6.211 169 I HA -0.048 4.126 4.170 0.005 0.000 0.126 169 I C 0.278 176.470 176.117 0.125 0.000 1.376 169 I CA 0.952 62.310 61.300 0.097 0.000 2.526 169 I CB -0.743 37.339 38.000 0.137 0.000 2.573 169 I HN 1.474 nan 8.210 nan 0.000 0.296 170 V N 2.554 122.520 119.914 0.086 0.000 2.733 170 V HA 0.649 4.772 4.120 0.005 0.000 0.306 170 V C -0.204 175.928 176.094 0.062 0.000 1.084 170 V CA -0.931 61.416 62.300 0.079 0.000 0.905 170 V CB 1.836 33.702 31.823 0.072 0.000 1.010 170 V HN 0.864 nan 8.190 nan 0.000 0.424 171 E N 1.837 122.068 120.200 0.052 0.000 5.482 171 E HA 0.013 4.366 4.350 0.005 0.000 0.369 171 E C 0.121 176.734 176.600 0.022 0.000 1.136 171 E CA 0.793 57.221 56.400 0.047 0.000 1.145 171 E CB -1.053 28.693 29.700 0.076 0.000 0.781 171 E HN 1.679 nan 8.360 nan 0.000 0.338 172 G N 2.510 111.310 108.800 -0.001 0.000 2.766 172 G HA2 0.582 4.545 3.960 0.005 0.000 0.297 172 G HA3 0.582 4.545 3.960 0.005 0.000 0.297 172 G C -0.990 173.892 174.900 -0.031 0.000 1.431 172 G CA -0.752 44.322 45.100 -0.043 0.000 1.042 172 G HN 0.269 nan 8.290 nan 0.000 0.542 173 L N 1.652 122.849 121.223 -0.043 0.000 2.309 173 L HA 0.872 5.215 4.340 0.005 0.000 0.261 173 L C -0.152 176.690 176.870 -0.047 0.000 1.021 173 L CA -1.194 53.629 54.840 -0.028 0.000 0.823 173 L CB 2.540 44.600 42.059 0.002 0.000 1.366 173 L HN 0.920 nan 8.230 nan 0.000 0.423 174 M N 0.633 120.208 119.600 -0.041 0.000 2.773 174 M HA 0.634 5.117 4.480 0.005 0.000 0.270 174 M C -1.255 175.009 176.300 -0.061 0.000 1.238 174 M CA -0.482 54.787 55.300 -0.052 0.000 0.832 174 M CB 2.469 35.030 32.600 -0.065 0.000 1.672 174 M HN 0.468 nan 8.290 nan 0.000 0.480 175 T N -0.348 114.163 114.554 -0.072 0.000 2.900 175 T HA 0.749 5.103 4.350 0.005 0.000 0.303 175 T C -1.311 173.285 174.700 -0.173 0.000 1.142 175 T CA -0.043 61.956 62.100 -0.167 0.000 1.007 175 T CB 2.105 70.946 68.868 -0.044 0.000 1.156 175 T HN 1.132 nan 8.240 nan 0.000 0.490 176 T N 1.708 116.076 114.554 -0.310 0.000 2.879 176 T HA 0.582 4.936 4.350 0.005 0.000 0.290 176 T C -0.851 173.693 174.700 -0.259 0.000 0.993 176 T CA -0.588 61.372 62.100 -0.233 0.000 0.975 176 T CB 0.877 69.594 68.868 -0.251 0.000 0.981 176 T HN 0.789 nan 8.240 nan 0.000 0.439 177 V N 5.359 125.239 119.914 -0.057 0.000 2.334 177 V HA 0.478 4.602 4.120 0.005 0.000 0.267 177 V C 0.078 176.218 176.094 0.076 0.000 1.040 177 V CA -0.782 61.562 62.300 0.075 0.000 0.866 177 V CB -0.147 31.768 31.823 0.154 0.000 1.019 177 V HN 0.907 nan 8.190 nan 0.000 0.468 178 H N 2.951 121.970 119.070 -0.085 0.000 2.595 178 H HA 0.837 5.399 4.556 0.009 0.000 0.346 178 H C 0.114 175.398 175.328 -0.074 0.000 1.181 178 H CA -0.017 55.945 56.048 -0.143 0.000 1.242 178 H CB 2.029 31.679 29.762 -0.187 0.000 1.652 178 H HN 0.818 nan 8.280 nan 0.000 0.548 179 A N 2.549 125.149 122.820 -0.366 0.000 2.293 179 A HA 0.426 4.750 4.320 0.005 0.000 0.302 179 A C -0.030 177.321 177.584 -0.389 0.000 1.119 179 A CA -0.579 51.278 52.037 -0.300 0.000 0.823 179 A CB -0.052 18.803 19.000 -0.241 0.000 1.097 179 A HN 0.779 nan 8.150 nan 0.000 0.491 180 I N 0.894 121.347 120.570 -0.194 0.000 2.836 180 I HA 0.435 4.609 4.170 0.005 0.000 0.285 180 I C 0.549 176.571 176.117 -0.158 0.000 1.174 180 I CA 0.350 61.564 61.300 -0.144 0.000 1.405 180 I CB 0.975 38.935 38.000 -0.067 0.000 1.385 180 I HN 0.734 nan 8.210 nan 0.000 0.594 181 T N 3.541 118.025 114.554 -0.117 0.000 2.937 181 T HA 0.671 5.024 4.350 0.005 0.000 0.283 181 T C 1.097 175.772 174.700 -0.040 0.000 1.012 181 T CA -0.322 61.726 62.100 -0.087 0.000 0.997 181 T CB 1.268 70.094 68.868 -0.071 0.000 1.136 181 T HN 0.831 nan 8.240 nan 0.000 0.551 182 A N 0.991 123.796 122.820 -0.025 0.000 1.869 182 A HA -0.129 4.195 4.320 0.005 0.000 0.218 182 A C 2.377 179.957 177.584 -0.007 0.000 1.203 182 A CA 2.615 54.648 52.037 -0.007 0.000 0.638 182 A CB -1.990 17.011 19.000 0.002 0.000 0.831 182 A HN 0.892 nan 8.150 nan 0.000 0.450 183 T N 0.085 114.635 114.554 -0.007 0.000 2.833 183 T HA -0.078 4.276 4.350 0.005 0.000 0.269 183 T C 1.026 175.729 174.700 0.005 0.000 1.054 183 T CA 0.820 62.919 62.100 -0.001 0.000 1.135 183 T CB -0.224 68.645 68.868 0.002 0.000 0.869 183 T HN 0.534 nan 8.240 nan 0.000 0.466 184 Q N 1.825 121.627 119.800 0.003 0.000 2.289 184 Q HA 0.096 4.439 4.340 0.005 0.000 0.273 184 Q C -0.078 175.926 176.000 0.007 0.000 1.029 184 Q CA 0.546 56.354 55.803 0.009 0.000 0.896 184 Q CB 0.524 29.262 28.738 -0.001 0.000 1.182 184 Q HN 0.248 nan 8.270 nan 0.000 0.385 185 K N 1.655 122.064 120.400 0.016 0.000 2.098 185 K HA 0.278 4.601 4.320 0.005 0.000 0.258 185 K C -0.087 176.520 176.600 0.012 0.000 0.973 185 K CA -0.366 55.929 56.287 0.013 0.000 0.898 185 K CB 1.307 33.819 32.500 0.020 0.000 1.057 185 K HN 0.623 nan 8.250 nan 0.000 0.447 186 T N -1.635 112.924 114.554 0.008 0.000 2.817 186 T HA 0.366 4.719 4.350 0.005 0.000 0.293 186 T C 1.096 175.803 174.700 0.010 0.000 0.964 186 T CA -0.434 61.671 62.100 0.008 0.000 1.085 186 T CB 0.449 69.320 68.868 0.005 0.000 0.921 186 T HN 0.505 nan 8.240 nan 0.000 0.502 187 V N 0.856 120.777 119.914 0.012 0.000 0.687 187 V HA -0.289 3.834 4.120 0.005 0.000 0.092 187 V C 0.097 176.204 176.094 0.022 0.000 0.833 187 V CA 1.288 63.597 62.300 0.015 0.000 3.109 187 V CB -2.057 29.773 31.823 0.012 0.000 0.222 187 V HN 1.044 nan 8.190 nan 0.000 0.151 188 D N -0.297 120.117 120.400 0.023 0.000 2.523 188 D HA 0.845 5.488 4.640 0.005 0.000 0.236 188 D C -0.447 175.872 176.300 0.031 0.000 1.094 188 D CA 0.704 54.724 54.000 0.034 0.000 0.942 188 D CB 2.148 42.969 40.800 0.035 0.000 1.447 188 D HN 1.407 nan 8.370 nan 0.000 0.479 189 S N -0.073 115.654 115.700 0.045 0.000 2.690 189 S HA 0.382 4.855 4.470 0.005 0.000 0.264 189 S C -2.547 172.071 174.600 0.029 0.000 1.040 189 S CA -0.871 57.346 58.200 0.029 0.000 0.869 189 S CB 0.130 63.341 63.200 0.019 0.000 1.132 189 S HN 0.197 nan 8.310 nan 0.000 0.474 190 P HA 0.352 nan 4.420 nan 0.000 0.215 190 P C 1.028 178.269 177.300 -0.100 0.000 1.173 190 P CA 2.008 65.058 63.100 -0.084 0.000 0.663 190 P CB -0.417 31.225 31.700 -0.097 0.000 0.720 191 S N -3.476 112.152 115.700 -0.120 0.000 6.684 191 S HA 0.432 4.905 4.470 0.005 0.000 0.125 191 S C 0.006 174.544 174.600 -0.104 0.000 1.465 191 S CA 0.712 58.856 58.200 -0.094 0.000 1.009 191 S CB -0.727 62.390 63.200 -0.138 0.000 1.265 191 S HN 0.901 nan 8.310 nan 0.000 0.505 192 G N 1.791 110.502 108.800 -0.149 0.000 2.332 192 G HA2 0.407 4.370 3.960 0.005 0.000 0.265 192 G HA3 0.407 4.370 3.960 0.005 0.000 0.265 192 G C -1.232 173.622 174.900 -0.077 0.000 1.329 192 G CA 0.166 45.193 45.100 -0.121 0.000 0.949 192 G HN 1.541 nan 8.290 nan 0.000 0.476 193 K N 0.195 120.571 120.400 -0.040 0.000 2.367 193 K HA 0.418 4.741 4.320 0.005 0.000 0.275 193 K C 0.601 177.222 176.600 0.035 0.000 1.125 193 K CA 1.046 57.330 56.287 -0.004 0.000 1.133 193 K CB 0.290 32.781 32.500 -0.015 0.000 0.875 193 K HN 1.859 nan 8.250 nan 0.000 0.467 194 L N 4.004 125.274 121.223 0.078 0.000 4.339 194 L HA -0.198 4.145 4.340 0.005 0.000 0.405 194 L C 0.600 177.585 176.870 0.192 0.000 0.854 194 L CA 1.468 56.371 54.840 0.105 0.000 1.908 194 L CB -1.675 40.420 42.059 0.060 0.000 1.652 194 L HN 1.034 nan 8.230 nan 0.000 0.560 195 W N 0.172 121.471 121.300 -0.002 0.000 1.459 195 W HA -0.494 4.167 4.660 0.002 0.000 0.290 195 W C 1.497 178.016 176.519 -0.000 0.000 1.760 195 W CA 3.182 60.527 57.345 -0.000 0.000 2.178 195 W CB -0.854 28.608 29.460 0.002 0.000 1.026 195 W HN 0.482 nan 8.180 nan 0.000 0.451 196 R N -0.363 120.297 120.500 0.266 0.000 3.641 196 R HA -0.171 4.173 4.340 0.005 0.000 0.286 196 R C 1.119 177.521 176.300 0.170 0.000 1.153 196 R CA 2.617 58.805 56.100 0.146 0.000 0.775 196 R CB -2.745 27.611 30.300 0.094 0.000 1.215 196 R HN 1.188 nan 8.270 nan 0.000 0.474 197 G N -0.392 108.578 108.800 0.282 0.000 2.332 197 G HA2 -0.348 3.615 3.960 0.005 0.000 0.302 197 G HA3 -0.348 3.615 3.960 0.005 0.000 0.302 197 G C 1.099 176.208 174.900 0.349 0.000 1.005 197 G CA 1.402 46.701 45.100 0.332 0.000 0.713 197 G HN 1.276 nan 8.290 nan 0.000 0.526 198 G N -0.171 108.780 108.800 0.250 0.000 2.195 198 G HA2 -0.135 3.828 3.960 0.005 0.000 0.264 198 G HA3 -0.135 3.828 3.960 0.005 0.000 0.264 198 G C 0.544 175.511 174.900 0.112 0.000 0.765 198 G CA 1.336 46.517 45.100 0.135 0.000 0.974 198 G HN 1.504 nan 8.290 nan 0.000 0.444 199 R N -0.345 120.218 120.500 0.106 0.000 2.638 199 R HA 0.548 4.891 4.340 0.005 0.000 0.261 199 R C 0.669 177.001 176.300 0.054 0.000 1.515 199 R CA 0.244 56.395 56.100 0.085 0.000 1.623 199 R CB 0.062 30.432 30.300 0.116 0.000 1.347 199 R HN 0.596 nan 8.270 nan 0.000 0.705 200 G N -0.331 108.495 108.800 0.043 0.000 2.619 200 G HA2 0.597 4.560 3.960 0.005 0.000 0.146 200 G HA3 0.597 4.560 3.960 0.005 0.000 0.146 200 G C -0.492 174.422 174.900 0.024 0.000 1.192 200 G CA -0.081 45.037 45.100 0.031 0.000 1.063 200 G HN 0.798 nan 8.290 nan 0.000 0.538 201 A N -2.405 120.427 122.820 0.020 0.000 3.567 201 A HA 0.574 4.898 4.320 0.005 0.000 0.063 201 A C 1.867 179.457 177.584 0.010 0.000 1.298 201 A CA 2.032 54.077 52.037 0.013 0.000 1.179 201 A CB -1.419 17.587 19.000 0.011 0.000 0.823 201 A HN 2.268 nan 8.150 nan 0.000 0.395 202 A N -0.019 122.806 122.820 0.009 0.000 1.935 202 A HA 0.157 4.480 4.320 0.005 0.000 0.214 202 A C 2.022 179.611 177.584 0.009 0.000 1.178 202 A CA 1.927 53.969 52.037 0.008 0.000 0.640 202 A CB -0.618 18.386 19.000 0.007 0.000 0.825 202 A HN 0.864 nan 8.150 nan 0.000 0.447 203 Q N -0.590 119.216 119.800 0.010 0.000 2.061 203 Q HA 0.086 4.429 4.340 0.005 0.000 0.195 203 Q C 0.021 176.025 176.000 0.008 0.000 0.967 203 Q CA 0.519 56.327 55.803 0.009 0.000 0.829 203 Q CB -0.219 28.525 28.738 0.010 0.000 0.900 203 Q HN 0.459 nan 8.270 nan 0.000 0.450 204 N N 0.947 119.654 118.700 0.012 0.000 2.402 204 N HA 0.272 5.015 4.740 0.005 0.000 0.294 204 N C -1.081 174.440 175.510 0.019 0.000 1.203 204 N CA -0.573 52.483 53.050 0.010 0.000 0.838 204 N CB 2.120 40.613 38.487 0.010 0.000 1.306 204 N HN 0.147 nan 8.380 nan 0.000 0.510 205 L N 2.315 123.546 121.223 0.013 0.000 2.334 205 L HA 0.315 4.659 4.340 0.005 0.000 0.286 205 L C -0.916 175.983 176.870 0.049 0.000 1.108 205 L CA -0.126 54.729 54.840 0.026 0.000 0.875 205 L CB -0.554 41.494 42.059 -0.019 0.000 1.246 205 L HN 0.319 nan 8.230 nan 0.000 0.439 206 I N 7.490 128.113 120.570 0.088 0.000 2.278 206 I HA 0.289 4.462 4.170 0.005 0.000 0.296 206 I C -1.930 174.289 176.117 0.170 0.000 1.121 206 I CA -2.734 58.623 61.300 0.096 0.000 1.267 206 I CB 0.212 38.257 38.000 0.075 0.000 1.447 206 I HN 0.368 nan 8.210 nan 0.000 0.509 207 P HA 0.307 nan 4.420 nan 0.000 0.268 207 P C -0.491 176.880 177.300 0.118 0.000 1.205 207 P CA -0.065 63.224 63.100 0.314 0.000 0.771 207 P CB 1.133 32.990 31.700 0.263 0.000 0.858 208 A N 1.497 124.331 122.820 0.023 0.000 2.610 208 A HA 0.621 4.944 4.320 0.005 0.000 0.291 208 A C -0.744 176.778 177.584 -0.103 0.000 1.086 208 A CA -0.494 51.519 52.037 -0.041 0.000 0.677 208 A CB 1.211 20.183 19.000 -0.048 0.000 1.278 208 A HN 0.392 nan 8.150 nan 0.000 0.414 209 S N -0.658 115.005 115.700 -0.062 0.000 2.651 209 S HA 0.884 5.357 4.470 0.005 0.000 0.291 209 S C -0.243 174.312 174.600 -0.075 0.000 1.141 209 S CA 0.170 58.331 58.200 -0.066 0.000 1.027 209 S CB 1.400 64.584 63.200 -0.027 0.000 1.043 209 S HN 1.343 nan 8.310 nan 0.000 0.530 210 T N 0.912 115.418 114.554 -0.080 0.000 2.786 210 T HA 0.567 4.920 4.350 0.005 0.000 0.316 210 T C -0.573 174.093 174.700 -0.057 0.000 1.503 210 T CA -0.214 61.838 62.100 -0.080 0.000 1.019 210 T CB 1.141 69.930 68.868 -0.132 0.000 1.415 210 T HN 0.752 nan 8.240 nan 0.000 0.496 211 G N 1.197 109.972 108.800 -0.042 0.000 4.829 211 G HA2 0.541 4.504 3.960 0.005 0.000 0.320 211 G HA3 0.541 4.504 3.960 0.005 0.000 0.320 211 G C 1.117 176.000 174.900 -0.028 0.000 1.445 211 G CA 0.342 45.426 45.100 -0.028 0.000 1.151 211 G HN 0.934 nan 8.290 nan 0.000 0.572 212 A N 0.973 123.769 122.820 -0.039 0.000 1.948 212 A HA 0.103 4.426 4.320 0.005 0.000 0.220 212 A C 2.622 180.188 177.584 -0.029 0.000 1.177 212 A CA 2.499 54.515 52.037 -0.036 0.000 0.636 212 A CB -0.255 18.717 19.000 -0.048 0.000 0.815 212 A HN 0.893 nan 8.150 nan 0.000 0.449 213 A N -0.400 122.402 122.820 -0.029 0.000 1.832 213 A HA -0.012 4.311 4.320 0.005 0.000 0.214 213 A C 1.988 179.558 177.584 -0.024 0.000 1.242 213 A CA 1.987 54.007 52.037 -0.028 0.000 0.603 213 A CB -0.729 18.257 19.000 -0.023 0.000 0.902 213 A HN 0.467 nan 8.150 nan 0.000 0.455 214 K N -0.338 120.052 120.400 -0.017 0.000 2.056 214 K HA -0.312 4.011 4.320 0.005 0.000 0.225 214 K C 2.010 178.603 176.600 -0.011 0.000 1.053 214 K CA 2.703 58.984 56.287 -0.010 0.000 0.966 214 K CB -0.641 31.857 32.500 -0.004 0.000 0.735 214 K HN 0.435 nan 8.250 nan 0.000 0.455 215 A N -0.122 122.694 122.820 -0.007 0.000 1.851 215 A HA -0.157 4.166 4.320 0.005 0.000 0.216 215 A C 2.417 179.991 177.584 -0.017 0.000 1.195 215 A CA 2.053 54.090 52.037 -0.001 0.000 0.622 215 A CB -1.023 17.981 19.000 0.006 0.000 0.831 215 A HN 0.238 nan 8.150 nan 0.000 0.444 216 V N -0.148 119.750 119.914 -0.026 0.000 2.332 216 V HA -0.196 3.927 4.120 0.005 0.000 0.248 216 V C 2.713 178.771 176.094 -0.060 0.000 1.055 216 V CA 2.262 64.536 62.300 -0.043 0.000 1.038 216 V CB -1.132 30.665 31.823 -0.044 0.000 0.651 216 V HN 0.657 nan 8.190 nan 0.000 0.450 217 G N -0.395 108.373 108.800 -0.054 0.000 2.421 217 G HA2 -0.217 3.746 3.960 0.005 0.000 0.216 217 G HA3 -0.217 3.746 3.960 0.005 0.000 0.216 217 G C 1.564 176.429 174.900 -0.059 0.000 1.171 217 G CA 0.638 45.701 45.100 -0.062 0.000 0.775 217 G HN 0.407 nan 8.290 nan 0.000 0.543 218 K N 0.439 120.814 120.400 -0.042 0.000 2.127 218 K HA -0.069 4.255 4.320 0.005 0.000 0.208 218 K C 2.492 179.046 176.600 -0.076 0.000 1.047 218 K CA 0.895 57.159 56.287 -0.038 0.000 0.927 218 K CB -0.995 31.498 32.500 -0.011 0.000 0.716 218 K HN 0.338 nan 8.250 nan 0.000 0.450 219 V N 0.719 120.580 119.914 -0.088 0.000 2.300 219 V HA 0.012 4.135 4.120 0.005 0.000 0.241 219 V C 1.416 177.431 176.094 -0.132 0.000 1.034 219 V CA 0.692 62.913 62.300 -0.132 0.000 1.021 219 V CB 0.055 31.821 31.823 -0.096 0.000 0.662 219 V HN 0.165 nan 8.190 nan 0.000 0.458 220 I N 1.602 122.106 120.570 -0.111 0.000 2.371 220 I HA 0.276 4.449 4.170 0.005 0.000 0.282 220 I C -1.630 174.416 176.117 -0.119 0.000 1.031 220 I CA -2.279 58.950 61.300 -0.117 0.000 1.180 220 I CB 2.184 40.103 38.000 -0.136 0.000 1.336 220 I HN 0.142 nan 8.210 nan 0.000 0.467 221 P HA -0.135 nan 4.420 nan 0.000 0.207 221 P C 0.791 178.025 177.300 -0.110 0.000 0.993 221 P CA 0.913 63.968 63.100 -0.076 0.000 0.885 221 P CB 0.208 31.880 31.700 -0.047 0.000 0.600 222 E N -1.524 118.616 120.200 -0.099 0.000 3.566 222 E HA -0.292 4.061 4.350 0.005 0.000 0.485 222 E C 0.941 177.438 176.600 -0.172 0.000 1.666 222 E CA 1.462 57.768 56.400 -0.156 0.000 1.181 222 E CB -1.891 27.651 29.700 -0.262 0.000 1.166 222 E HN 0.036 nan 8.360 nan 0.000 0.391 223 L N 1.304 122.348 121.223 -0.297 0.000 2.341 223 L HA -0.181 4.162 4.340 0.005 0.000 0.268 223 L C 1.095 177.903 176.870 -0.103 0.000 1.313 223 L CA 2.299 57.032 54.840 -0.178 0.000 0.810 223 L CB -0.097 41.845 42.059 -0.195 0.000 1.046 223 L HN 0.713 nan 8.230 nan 0.000 0.645 224 D N -1.435 118.925 120.400 -0.067 0.000 2.990 224 D HA -0.097 4.546 4.640 0.005 0.000 0.204 224 D C 0.295 176.578 176.300 -0.028 0.000 1.040 224 D CA 0.786 54.759 54.000 -0.046 0.000 0.830 224 D CB -1.265 39.504 40.800 -0.052 0.000 1.040 224 D HN 0.924 nan 8.370 nan 0.000 0.448 225 G N 0.623 109.410 108.800 -0.023 0.000 3.382 225 G HA2 -0.174 3.790 3.960 0.005 0.000 0.214 225 G HA3 -0.174 3.790 3.960 0.005 0.000 0.214 225 G C 0.756 175.653 174.900 -0.005 0.000 1.025 225 G CA 0.307 45.400 45.100 -0.010 0.000 0.869 225 G HN 0.209 nan 8.290 nan 0.000 0.458 226 K N 0.394 120.789 120.400 -0.008 0.000 2.504 226 K HA 0.570 4.893 4.320 0.005 0.000 0.199 226 K C -0.097 176.500 176.600 -0.006 0.000 1.028 226 K CA 0.137 56.425 56.287 0.002 0.000 1.164 226 K CB 0.063 32.569 32.500 0.011 0.000 0.877 226 K HN 0.256 nan 8.250 nan 0.000 0.508 227 L N -1.019 120.195 121.223 -0.015 0.000 2.505 227 L HA 0.508 4.851 4.340 0.005 0.000 0.259 227 L C -1.151 175.707 176.870 -0.021 0.000 0.952 227 L CA -0.177 54.650 54.840 -0.022 0.000 0.840 227 L CB 1.879 43.918 42.059 -0.034 0.000 1.358 227 L HN -0.002 nan 8.230 nan 0.000 0.409 228 T N 1.649 116.190 114.554 -0.022 0.000 2.739 228 T HA 0.894 5.247 4.350 0.005 0.000 0.303 228 T C -0.868 173.812 174.700 -0.033 0.000 1.389 228 T CA 0.194 62.280 62.100 -0.023 0.000 1.001 228 T CB 1.969 70.828 68.868 -0.014 0.000 1.436 228 T HN 1.064 nan 8.240 nan 0.000 0.500 229 G N 1.095 109.871 108.800 -0.041 0.000 2.649 229 G HA2 0.672 4.635 3.960 0.005 0.000 0.290 229 G HA3 0.672 4.635 3.960 0.005 0.000 0.290 229 G C -1.689 173.162 174.900 -0.081 0.000 1.426 229 G CA -0.413 44.648 45.100 -0.065 0.000 0.794 229 G HN 0.813 nan 8.290 nan 0.000 0.483 230 M N -0.198 119.324 119.600 -0.131 0.000 2.682 230 M HA 0.757 5.240 4.480 0.005 0.000 0.272 230 M C -1.939 174.127 176.300 -0.390 0.000 1.232 230 M CA -0.655 54.529 55.300 -0.192 0.000 0.849 230 M CB 1.742 34.277 32.600 -0.108 0.000 1.695 230 M HN 1.679 nan 8.290 nan 0.000 0.481 231 A N 1.966 124.453 122.820 -0.556 0.000 2.594 231 A HA 0.875 5.198 4.320 0.005 0.000 0.291 231 A C -2.239 174.708 177.584 -1.061 0.000 1.105 231 A CA -0.530 50.969 52.037 -0.897 0.000 0.694 231 A CB 1.481 20.183 19.000 -0.496 0.000 1.291 231 A HN 0.710 nan 8.150 nan 0.000 0.410 232 F N 0.267 120.201 119.950 -0.025 0.000 2.496 232 F HA 0.582 5.109 4.527 -0.000 0.000 0.341 232 F C 0.388 176.196 175.800 0.013 0.000 1.134 232 F CA -0.620 57.375 58.000 -0.008 0.000 0.968 232 F CB 1.505 40.496 39.000 -0.016 0.000 1.205 232 F HN 0.473 nan 8.300 nan 0.000 0.436 233 R N 2.753 123.329 120.500 0.127 0.000 2.265 233 R HA 0.612 4.955 4.340 0.005 0.000 0.314 233 R C -0.359 175.997 176.300 0.094 0.000 1.053 233 R CA -0.481 55.681 56.100 0.104 0.000 0.931 233 R CB 1.457 31.799 30.300 0.069 0.000 1.024 233 R HN 0.678 nan 8.270 nan 0.000 0.457 234 V N 1.770 121.730 119.914 0.077 0.000 3.093 234 V HA 0.428 4.552 4.120 0.005 0.000 0.320 234 V C -1.877 174.230 176.094 0.021 0.000 1.093 234 V CA -1.983 60.350 62.300 0.055 0.000 1.016 234 V CB 1.473 33.334 31.823 0.063 0.000 1.096 234 V HN 0.565 nan 8.190 nan 0.000 0.452 235 P HA -0.065 nan 4.420 nan 0.000 0.221 235 P C 0.693 177.989 177.300 -0.006 0.000 1.145 235 P CA 0.921 64.024 63.100 0.004 0.000 0.795 235 P CB -0.551 31.154 31.700 0.009 0.000 0.775 236 T N 0.577 115.130 114.554 -0.002 0.000 2.765 236 T HA 0.103 4.456 4.350 0.005 0.000 0.275 236 T C 1.581 176.257 174.700 -0.040 0.000 1.007 236 T CA 0.577 62.671 62.100 -0.010 0.000 1.175 236 T CB 0.583 69.452 68.868 0.003 0.000 0.993 236 T HN 0.098 nan 8.240 nan 0.000 0.510 237 A N 4.171 126.969 122.820 -0.038 0.000 1.832 237 A HA -0.005 4.318 4.320 0.005 0.000 0.214 237 A C 1.281 178.821 177.584 -0.073 0.000 1.200 237 A CA 0.874 52.880 52.037 -0.053 0.000 0.610 237 A CB -0.201 18.776 19.000 -0.039 0.000 0.842 237 A HN 0.674 nan 8.150 nan 0.000 0.444 238 N N -1.255 117.405 118.700 -0.066 0.000 2.362 238 N HA 0.507 5.251 4.740 0.005 0.000 0.298 238 N C -1.108 174.391 175.510 -0.019 0.000 1.048 238 N CA 0.256 53.267 53.050 -0.065 0.000 0.858 238 N CB 1.363 39.774 38.487 -0.127 0.000 1.218 238 N HN 0.492 nan 8.380 nan 0.000 0.488 239 V N 0.805 120.727 119.914 0.014 0.000 3.300 239 V HA -0.070 4.053 4.120 0.005 0.000 0.475 239 V C -1.006 175.146 176.094 0.096 0.000 0.682 239 V CA -0.420 61.939 62.300 0.098 0.000 2.018 239 V CB -0.986 30.904 31.823 0.112 0.000 2.473 239 V HN 0.897 nan 8.190 nan 0.000 0.500 240 S N 0.203 116.031 115.700 0.214 0.000 2.588 240 S HA 0.868 5.341 4.470 0.005 0.000 0.269 240 S C -0.745 174.155 174.600 0.500 0.000 1.157 240 S CA -0.152 58.185 58.200 0.229 0.000 0.824 240 S CB 2.168 65.463 63.200 0.158 0.000 1.126 240 S HN 2.173 nan 8.310 nan 0.000 0.464 241 V N 1.159 121.245 119.914 0.287 0.000 2.962 241 V HA 0.889 5.012 4.120 0.005 0.000 0.313 241 V C -1.874 174.232 176.094 0.019 0.000 1.099 241 V CA -0.823 61.506 62.300 0.047 0.000 0.971 241 V CB 1.847 33.206 31.823 -0.773 0.000 1.028 241 V HN 0.833 nan 8.190 nan 0.000 0.430 242 L N 3.821 125.006 121.223 -0.064 0.000 2.346 242 L HA 0.675 5.018 4.340 0.005 0.000 0.276 242 L C -0.563 176.205 176.870 -0.169 0.000 1.006 242 L CA 0.144 54.957 54.840 -0.045 0.000 0.817 242 L CB 1.607 43.664 42.059 -0.003 0.000 1.272 242 L HN 0.868 nan 8.230 nan 0.000 0.421 243 D N 4.550 124.876 120.400 -0.125 0.000 2.303 243 D HA 0.329 4.972 4.640 0.005 0.000 0.236 243 D C -1.382 174.863 176.300 -0.093 0.000 1.068 243 D CA -0.248 53.679 54.000 -0.122 0.000 0.830 243 D CB 1.631 42.380 40.800 -0.084 0.000 1.109 243 D HN 0.537 nan 8.370 nan 0.000 0.496 244 L N 3.086 124.252 121.223 -0.095 0.000 2.362 244 L HA 0.491 4.834 4.340 0.005 0.000 0.275 244 L C -0.534 176.257 176.870 -0.132 0.000 0.998 244 L CA -0.280 54.503 54.840 -0.096 0.000 0.820 244 L CB 1.933 43.943 42.059 -0.081 0.000 1.270 244 L HN 0.314 nan 8.230 nan 0.000 0.415 245 T N 0.923 115.376 114.554 -0.169 0.000 2.841 245 T HA 0.652 5.005 4.350 0.005 0.000 0.283 245 T C -0.694 173.801 174.700 -0.342 0.000 1.000 245 T CA -0.661 61.260 62.100 -0.298 0.000 0.977 245 T CB 1.419 70.118 68.868 -0.281 0.000 0.979 245 T HN 0.629 nan 8.240 nan 0.000 0.446 246 C N 1.852 120.864 119.300 -0.481 0.000 3.090 246 C HA 0.807 5.270 4.460 0.005 0.000 0.305 246 C C -0.942 173.793 174.990 -0.426 0.000 1.292 246 C CA -0.752 58.059 59.018 -0.346 0.000 1.482 246 C CB 1.908 29.525 27.740 -0.204 0.000 1.897 246 C HN 0.942 nan 8.230 nan 0.000 0.469 247 R N 2.336 122.748 120.500 -0.145 0.000 2.480 247 R HA 0.801 5.144 4.340 0.005 0.000 0.306 247 R C -1.628 174.700 176.300 0.047 0.000 0.958 247 R CA -0.334 55.806 56.100 0.067 0.000 0.861 247 R CB 1.351 31.766 30.300 0.191 0.000 1.171 247 R HN 0.719 nan 8.270 nan 0.000 0.445 248 L N -0.069 121.192 121.223 0.064 0.000 2.371 248 L HA 0.552 4.895 4.340 0.005 0.000 0.262 248 L C 1.471 178.394 176.870 0.088 0.000 1.006 248 L CA -0.929 53.952 54.840 0.069 0.000 0.818 248 L CB 1.610 43.707 42.059 0.063 0.000 1.354 248 L HN 0.558 nan 8.230 nan 0.000 0.415 249 E N 1.492 121.741 120.200 0.081 0.000 2.012 249 E HA -0.104 4.249 4.350 0.005 0.000 0.197 249 E C 0.350 176.995 176.600 0.074 0.000 1.007 249 E CA 1.232 57.671 56.400 0.065 0.000 0.816 249 E CB 0.175 29.899 29.700 0.040 0.000 0.762 249 E HN 0.535 nan 8.360 nan 0.000 0.451 250 K N 1.461 121.921 120.400 0.100 0.000 2.144 250 K HA 0.231 4.554 4.320 0.005 0.000 0.270 250 K C -2.396 174.307 176.600 0.171 0.000 1.005 250 K CA -2.328 54.020 56.287 0.103 0.000 0.932 250 K CB 1.162 33.697 32.500 0.058 0.000 1.021 250 K HN 0.138 nan 8.250 nan 0.000 0.462 251 P HA 0.078 nan 4.420 nan 0.000 0.271 251 P C -1.317 176.125 177.300 0.236 0.000 1.216 251 P CA -0.153 63.036 63.100 0.149 0.000 0.776 251 P CB 1.004 32.765 31.700 0.102 0.000 0.881 252 A N 3.050 125.998 122.820 0.213 0.000 2.350 252 A HA 0.718 5.041 4.320 0.005 0.000 0.318 252 A C -0.484 177.204 177.584 0.172 0.000 1.132 252 A CA -0.649 51.539 52.037 0.253 0.000 0.811 252 A CB 1.302 20.335 19.000 0.055 0.000 1.313 252 A HN 0.439 nan 8.150 nan 0.000 0.454 253 K N -0.537 119.978 120.400 0.190 0.000 2.328 253 K HA 0.343 4.666 4.320 0.005 0.000 0.246 253 K C -0.156 176.559 176.600 0.192 0.000 0.955 253 K CA -0.655 55.732 56.287 0.167 0.000 0.817 253 K CB 1.581 34.167 32.500 0.143 0.000 1.208 253 K HN 0.682 nan 8.250 nan 0.000 0.432 254 Y N 2.157 122.499 120.300 0.069 0.000 2.200 254 Y HA -0.204 4.349 4.550 0.005 0.000 0.290 254 Y C 0.921 176.889 175.900 0.114 0.000 1.137 254 Y CA 2.017 60.157 58.100 0.067 0.000 1.163 254 Y CB -0.085 38.408 38.460 0.056 0.000 0.988 254 Y HN 0.750 nan 8.280 nan 0.000 0.518 255 D N -0.025 120.392 120.400 0.030 0.000 2.170 255 D HA -0.238 4.405 4.640 0.005 0.000 0.193 255 D C 1.814 178.106 176.300 -0.013 0.000 1.004 255 D CA 1.915 55.909 54.000 -0.010 0.000 0.860 255 D CB -0.295 40.547 40.800 0.071 0.000 0.931 255 D HN 0.373 nan 8.370 nan 0.000 0.448 256 D N -0.361 120.075 120.400 0.060 0.000 2.103 256 D HA -0.056 4.587 4.640 0.005 0.000 0.199 256 D C 2.148 178.597 176.300 0.249 0.000 0.978 256 D CA 0.203 54.300 54.000 0.161 0.000 0.829 256 D CB -0.210 40.750 40.800 0.266 0.000 0.981 256 D HN 0.155 nan 8.370 nan 0.000 0.464 257 I N 1.628 122.293 120.570 0.158 0.000 2.091 257 I HA -0.353 3.820 4.170 0.005 0.000 0.239 257 I C 2.509 178.652 176.117 0.043 0.000 1.061 257 I CA 1.930 63.265 61.300 0.058 0.000 1.317 257 I CB -0.207 37.670 38.000 -0.205 0.000 1.031 257 I HN -0.001 nan 8.210 nan 0.000 0.401 258 K N 1.670 122.041 120.400 -0.049 0.000 2.015 258 K HA -0.339 3.984 4.320 0.005 0.000 0.220 258 K C 2.070 178.922 176.600 0.418 0.000 1.055 258 K CA 2.728 59.119 56.287 0.174 0.000 0.951 258 K CB -0.739 31.750 32.500 -0.018 0.000 0.725 258 K HN 0.505 nan 8.250 nan 0.000 0.449 259 K N 0.896 121.438 120.400 0.237 0.000 2.148 259 K HA -0.080 4.243 4.320 0.005 0.000 0.204 259 K C 2.105 178.764 176.600 0.099 0.000 1.050 259 K CA 1.287 57.644 56.287 0.117 0.000 0.942 259 K CB -0.447 32.087 32.500 0.056 0.000 0.724 259 K HN 0.156 nan 8.250 nan 0.000 0.446 260 V N 1.532 121.534 119.914 0.146 0.000 2.233 260 V HA -0.266 3.857 4.120 0.005 0.000 0.247 260 V C 2.205 178.364 176.094 0.108 0.000 1.050 260 V CA 2.076 64.471 62.300 0.158 0.000 1.010 260 V CB -0.110 31.899 31.823 0.311 0.000 0.637 260 V HN 0.411 nan 8.190 nan 0.000 0.444 261 V N 0.094 120.041 119.914 0.054 0.000 2.287 261 V HA -0.269 3.854 4.120 0.005 0.000 0.248 261 V C 2.512 178.650 176.094 0.073 0.000 1.053 261 V CA 2.871 65.157 62.300 -0.022 0.000 1.027 261 V CB -0.882 30.763 31.823 -0.297 0.000 0.646 261 V HN 0.717 nan 8.190 nan 0.000 0.447 262 K N -0.189 120.309 120.400 0.163 0.000 1.981 262 K HA -0.352 3.971 4.320 0.005 0.000 0.228 262 K C 2.306 178.889 176.600 -0.029 0.000 1.050 262 K CA 2.825 59.081 56.287 -0.051 0.000 1.001 262 K CB -0.683 31.601 32.500 -0.359 0.000 0.738 262 K HN 0.749 nan 8.250 nan 0.000 0.447 263 E N -0.456 119.733 120.200 -0.019 0.000 2.070 263 E HA -0.245 4.108 4.350 0.005 0.000 0.197 263 E C 1.850 178.459 176.600 0.015 0.000 1.004 263 E CA 1.473 57.869 56.400 -0.007 0.000 0.805 263 E CB -0.168 29.531 29.700 -0.000 0.000 0.744 263 E HN 0.467 nan 8.360 nan 0.000 0.451 264 A N 0.391 123.231 122.820 0.035 0.000 1.877 264 A HA -0.209 4.114 4.320 0.005 0.000 0.216 264 A C 2.344 179.941 177.584 0.021 0.000 1.186 264 A CA 2.000 54.058 52.037 0.035 0.000 0.620 264 A CB -0.976 18.046 19.000 0.037 0.000 0.822 264 A HN 0.352 nan 8.150 nan 0.000 0.443 265 S N -0.276 115.437 115.700 0.022 0.000 2.383 265 S HA -0.259 4.214 4.470 0.005 0.000 0.229 265 S C 2.021 176.636 174.600 0.025 0.000 1.030 265 S CA 1.836 60.052 58.200 0.027 0.000 1.002 265 S CB -0.460 62.771 63.200 0.053 0.000 0.829 265 S HN 0.746 nan 8.310 nan 0.000 0.467 266 E N 0.121 120.330 120.200 0.016 0.000 2.035 266 E HA -0.128 4.225 4.350 0.005 0.000 0.204 266 E C 2.028 178.637 176.600 0.015 0.000 1.025 266 E CA 1.720 58.125 56.400 0.008 0.000 0.835 266 E CB -1.032 28.664 29.700 -0.007 0.000 0.764 266 E HN 0.525 nan 8.360 nan 0.000 0.457 267 G N 0.741 109.550 108.800 0.015 0.000 2.624 267 G HA2 -0.015 3.948 3.960 0.005 0.000 0.216 267 G HA3 -0.015 3.948 3.960 0.005 0.000 0.216 267 G C -0.700 174.215 174.900 0.024 0.000 1.274 267 G CA 0.725 45.836 45.100 0.018 0.000 0.856 267 G HN 0.366 nan 8.290 nan 0.000 0.555 268 P HA 0.005 nan 4.420 nan 0.000 0.212 268 P C 2.143 179.465 177.300 0.035 0.000 1.180 268 P CA 0.918 64.041 63.100 0.038 0.000 0.902 268 P CB -0.232 31.496 31.700 0.047 0.000 0.778 269 L N -0.552 120.686 121.223 0.026 0.000 2.017 269 L HA -0.137 4.206 4.340 0.005 0.000 0.208 269 L C 2.149 179.032 176.870 0.022 0.000 1.073 269 L CA 1.826 56.675 54.840 0.015 0.000 0.745 269 L CB -2.310 39.750 42.059 0.002 0.000 0.894 269 L HN 0.095 nan 8.230 nan 0.000 0.432 270 K N -0.530 119.886 120.400 0.027 0.000 10.993 270 K HA -0.338 3.985 4.320 0.005 0.000 0.522 270 K C 1.690 178.318 176.600 0.047 0.000 0.423 270 K CA 2.432 58.742 56.287 0.038 0.000 1.865 270 K CB -1.850 30.672 32.500 0.037 0.000 0.806 270 K HN 0.388 nan 8.250 nan 0.000 1.239 271 G N 0.842 109.667 108.800 0.043 0.000 2.469 271 G HA2 -0.100 3.864 3.960 0.005 0.000 0.220 271 G HA3 -0.100 3.864 3.960 0.005 0.000 0.220 271 G C 0.787 175.720 174.900 0.055 0.000 1.136 271 G CA 1.321 46.452 45.100 0.051 0.000 0.759 271 G HN 0.603 nan 8.290 nan 0.000 0.562 272 I N -2.490 118.095 120.570 0.026 0.000 2.509 272 I HA 0.739 4.912 4.170 0.005 0.000 0.293 272 I C -0.184 175.925 176.117 -0.013 0.000 1.020 272 I CA -0.644 60.664 61.300 0.014 0.000 1.088 272 I CB 1.719 39.720 38.000 0.002 0.000 1.267 272 I HN 0.242 nan 8.210 nan 0.000 0.430 273 L N 3.658 124.856 121.223 -0.041 0.000 8.197 273 L HA 0.111 4.454 4.340 0.005 0.000 0.053 273 L C 0.757 177.557 176.870 -0.117 0.000 1.774 273 L CA 0.691 55.514 54.840 -0.028 0.000 1.079 273 L CB -1.278 40.779 42.059 -0.004 0.000 3.172 273 L HN 1.061 nan 8.230 nan 0.000 1.303 274 G N -1.232 107.553 108.800 -0.024 0.000 1.745 274 G HA2 -0.009 3.954 3.960 0.005 0.000 0.063 274 G HA3 -0.009 3.954 3.960 0.005 0.000 0.063 274 G C -0.328 174.743 174.900 0.286 0.000 1.838 274 G CA 0.430 45.522 45.100 -0.015 0.000 1.210 274 G HN 1.771 nan 8.290 nan 0.000 0.375 275 Y N 0.911 121.366 120.300 0.257 0.000 2.905 275 Y HA -0.054 4.500 4.550 0.006 0.000 0.056 275 Y C -0.075 175.942 175.900 0.195 0.000 2.177 275 Y CA 0.853 59.172 58.100 0.365 0.000 1.104 275 Y CB -0.916 37.750 38.460 0.344 0.000 1.790 275 Y HN 0.987 nan 8.280 nan 0.000 0.302 276 T N 5.253 120.061 114.554 0.422 0.000 2.891 276 T HA 0.251 4.604 4.350 0.005 0.000 0.315 276 T C 0.952 175.784 174.700 0.221 0.000 1.054 276 T CA 0.131 62.398 62.100 0.278 0.000 0.958 276 T CB 0.461 69.408 68.868 0.131 0.000 1.008 276 T HN 0.718 nan 8.240 nan 0.000 0.521 277 E N 2.845 123.305 120.200 0.433 0.000 2.265 277 E HA -0.133 4.220 4.350 0.005 0.000 0.196 277 E C 1.074 177.762 176.600 0.146 0.000 0.996 277 E CA 0.460 57.056 56.400 0.327 0.000 0.832 277 E CB 0.051 29.982 29.700 0.384 0.000 0.756 277 E HN 0.684 nan 8.360 nan 0.000 0.491 278 D N 1.645 122.124 120.400 0.131 0.000 2.155 278 D HA -0.254 4.389 4.640 0.005 0.000 0.524 278 D C 0.594 176.928 176.300 0.057 0.000 1.156 278 D CA 1.681 55.722 54.000 0.069 0.000 1.480 278 D CB -0.101 40.720 40.800 0.035 0.000 1.598 278 D HN 0.185 nan 8.370 nan 0.000 0.519 279 E N -1.623 118.611 120.200 0.057 0.000 5.429 279 E HA 0.062 4.415 4.350 0.005 0.000 0.333 279 E C -0.823 175.815 176.600 0.064 0.000 1.079 279 E CA 0.055 56.492 56.400 0.061 0.000 0.913 279 E CB -0.362 29.370 29.700 0.053 0.000 1.000 279 E HN 0.288 nan 8.360 nan 0.000 0.619 280 V N 1.692 121.659 119.914 0.088 0.000 3.383 280 V HA -0.197 3.926 4.120 0.005 0.000 0.276 280 V C 0.613 176.764 176.094 0.095 0.000 1.512 280 V CA 1.343 63.714 62.300 0.118 0.000 1.498 280 V CB -0.887 31.010 31.823 0.123 0.000 0.827 280 V HN 0.712 nan 8.190 nan 0.000 0.372 281 V N 0.999 120.982 119.914 0.115 0.000 3.085 281 V HA 0.367 4.490 4.120 0.005 0.000 0.345 281 V C 1.430 177.609 176.094 0.141 0.000 1.397 281 V CA 0.379 62.745 62.300 0.110 0.000 1.165 281 V CB -0.729 31.144 31.823 0.083 0.000 1.153 281 V HN 1.587 nan 8.190 nan 0.000 0.495 282 S N 1.344 117.100 115.700 0.093 0.000 4.159 282 S HA -0.446 4.027 4.470 0.005 0.000 0.538 282 S C 1.115 175.681 174.600 -0.057 0.000 1.709 282 S CA 2.302 60.559 58.200 0.095 0.000 4.084 282 S CB -1.352 61.901 63.200 0.089 0.000 1.097 282 S HN 0.692 nan 8.310 nan 0.000 0.454 283 D N 0.285 120.670 120.400 -0.025 0.000 2.401 283 D HA 0.152 4.795 4.640 0.005 0.000 0.269 283 D C 0.685 177.066 176.300 0.135 0.000 1.117 283 D CA 0.616 54.587 54.000 -0.048 0.000 0.829 283 D CB -0.053 40.780 40.800 0.055 0.000 1.350 283 D HN 0.298 nan 8.370 nan 0.000 0.529 284 D N 1.590 122.137 120.400 0.244 0.000 2.440 284 D HA -0.302 4.341 4.640 0.005 0.000 0.476 284 D C 1.596 178.073 176.300 0.294 0.000 1.144 284 D CA 1.409 55.533 54.000 0.207 0.000 1.398 284 D CB -1.144 39.683 40.800 0.046 0.000 1.516 284 D HN 0.271 nan 8.370 nan 0.000 0.512 285 F N -0.100 119.785 119.950 -0.108 0.000 3.428 285 F HA -0.443 4.087 4.527 0.005 0.000 0.280 285 F C 1.244 177.040 175.800 -0.006 0.000 1.485 285 F CA 1.592 59.558 58.000 -0.056 0.000 1.624 285 F CB -1.436 37.529 39.000 -0.057 0.000 0.608 285 F HN 0.297 nan 8.300 nan 0.000 0.474 286 N N 0.589 119.436 118.700 0.245 0.000 2.621 286 N HA -0.002 4.742 4.740 0.005 0.000 0.269 286 N C -0.286 175.354 175.510 0.217 0.000 1.154 286 N CA 0.476 53.603 53.050 0.129 0.000 0.696 286 N CB -1.021 37.484 38.487 0.029 0.000 0.878 286 N HN 1.480 nan 8.380 nan 0.000 0.550 287 G N 0.836 109.820 108.800 0.307 0.000 2.381 287 G HA2 -0.282 3.681 3.960 0.005 0.000 0.281 287 G HA3 -0.282 3.681 3.960 0.005 0.000 0.281 287 G C 0.673 175.570 174.900 -0.006 0.000 0.984 287 G CA 0.440 45.567 45.100 0.045 0.000 1.339 287 G HN 0.586 nan 8.290 nan 0.000 0.485 288 S N 0.727 116.472 115.700 0.075 0.000 2.470 288 S HA 0.063 4.536 4.470 0.005 0.000 0.225 288 S C 1.353 175.876 174.600 -0.128 0.000 1.006 288 S CA 1.111 59.259 58.200 -0.086 0.000 0.934 288 S CB -0.229 62.858 63.200 -0.189 0.000 0.778 288 S HN 1.291 nan 8.310 nan 0.000 0.517 289 N N 0.757 119.473 118.700 0.027 0.000 3.038 289 N HA -0.096 4.648 4.740 0.005 0.000 0.247 289 N C -1.201 174.359 175.510 0.083 0.000 1.106 289 N CA 0.416 53.511 53.050 0.075 0.000 0.672 289 N CB -1.384 37.107 38.487 0.008 0.000 1.022 289 N HN 0.329 nan 8.380 nan 0.000 0.565 290 H N -1.634 117.520 119.070 0.141 0.000 3.017 290 H HA 0.632 5.191 4.556 0.004 0.000 0.346 290 H C 0.470 175.900 175.328 0.170 0.000 1.286 290 H CA -0.285 55.845 56.048 0.136 0.000 1.120 290 H CB 1.581 31.439 29.762 0.161 0.000 1.860 290 H HN 0.030 nan 8.280 nan 0.000 0.542 291 S N 0.378 116.226 115.700 0.246 0.000 2.696 291 S HA 0.141 4.614 4.470 0.005 0.000 0.172 291 S C 0.297 174.990 174.600 0.156 0.000 0.767 291 S CA 0.598 58.911 58.200 0.188 0.000 0.856 291 S CB -0.088 63.175 63.200 0.105 0.000 0.782 291 S HN 0.462 nan 8.310 nan 0.000 0.582 292 S N 0.888 116.624 115.700 0.060 0.000 2.499 292 S HA 0.616 5.089 4.470 0.005 0.000 0.279 292 S C -0.753 173.884 174.600 0.061 0.000 1.219 292 S CA -0.664 57.542 58.200 0.010 0.000 1.062 292 S CB 0.491 63.654 63.200 -0.060 0.000 0.978 292 S HN 0.502 nan 8.310 nan 0.000 0.489 293 I N 5.874 126.555 120.570 0.185 0.000 2.512 293 I HA 0.639 4.812 4.170 0.005 0.000 0.287 293 I C -1.304 175.152 176.117 0.565 0.000 1.069 293 I CA -0.795 60.661 61.300 0.259 0.000 1.056 293 I CB 1.379 39.528 38.000 0.248 0.000 1.229 293 I HN 0.717 nan 8.210 nan 0.000 0.429 294 F N 7.789 127.903 119.950 0.273 0.000 2.497 294 F HA 0.790 5.321 4.527 0.006 0.000 0.331 294 F C -1.212 174.707 175.800 0.198 0.000 1.060 294 F CA -0.193 57.962 58.000 0.259 0.000 0.989 294 F CB 1.292 40.340 39.000 0.080 0.000 1.245 294 F HN 0.657 nan 8.300 nan 0.000 0.486 295 D N 2.663 122.476 120.400 -0.979 0.000 2.602 295 D HA 0.490 5.133 4.640 0.005 0.000 0.236 295 D C -1.388 173.741 176.300 -1.952 0.000 1.209 295 D CA -0.702 52.649 54.000 -1.081 0.000 0.831 295 D CB 1.589 42.244 40.800 -0.241 0.000 1.478 295 D HN 0.813 nan 8.370 nan 0.000 0.438 296 A N -0.299 121.813 122.820 -1.180 0.000 2.259 296 A HA 0.764 5.087 4.320 0.005 0.000 0.278 296 A C 1.271 178.749 177.584 -0.176 0.000 1.107 296 A CA 0.784 52.494 52.037 -0.544 0.000 0.828 296 A CB -0.059 18.716 19.000 -0.375 0.000 1.111 296 A HN 1.515 nan 8.150 nan 0.000 0.498 297 G N -0.768 108.097 108.800 0.108 0.000 3.594 297 G HA2 0.102 4.065 3.960 0.005 0.000 0.285 297 G HA3 0.102 4.065 3.960 0.005 0.000 0.285 297 G C 1.492 176.376 174.900 -0.026 0.000 1.551 297 G CA 2.112 47.247 45.100 0.058 0.000 1.061 297 G HN 2.611 nan 8.290 nan 0.000 0.624 298 A N -0.742 122.065 122.820 -0.022 0.000 5.365 298 A HA 0.137 4.461 4.320 0.005 0.000 0.458 298 A C 2.320 179.857 177.584 -0.079 0.000 1.550 298 A CA 3.747 55.766 52.037 -0.029 0.000 1.229 298 A CB -1.301 17.657 19.000 -0.070 0.000 1.544 298 A HN 2.690 nan 8.150 nan 0.000 0.543 299 G N -0.757 107.972 108.800 -0.118 0.000 4.420 299 G HA2 0.532 4.495 3.960 0.005 0.000 0.299 299 G HA3 0.532 4.495 3.960 0.005 0.000 0.299 299 G C -0.035 174.754 174.900 -0.185 0.000 1.343 299 G CA 0.414 45.437 45.100 -0.128 0.000 1.272 299 G HN 1.279 nan 8.290 nan 0.000 0.610 300 I N -1.124 119.272 120.570 -0.290 0.000 2.396 300 I HA 0.714 4.887 4.170 0.005 0.000 0.292 300 I C -0.389 175.460 176.117 -0.447 0.000 0.999 300 I CA -1.173 59.816 61.300 -0.520 0.000 1.310 300 I CB 1.373 38.638 38.000 -1.225 0.000 1.404 300 I HN 0.111 nan 8.210 nan 0.000 0.496 301 E N 6.806 126.804 120.200 -0.336 0.000 2.352 301 E HA 0.629 4.982 4.350 0.005 0.000 0.280 301 E C -1.373 175.162 176.600 -0.107 0.000 0.930 301 E CA -0.869 55.420 56.400 -0.186 0.000 0.765 301 E CB 2.315 31.959 29.700 -0.093 0.000 1.219 301 E HN 0.824 nan 8.360 nan 0.000 0.434 302 L N -0.417 120.784 121.223 -0.037 0.000 2.350 302 L HA 0.787 5.130 4.340 0.005 0.000 0.260 302 L C -0.736 176.171 176.870 0.062 0.000 1.015 302 L CA -0.654 54.207 54.840 0.035 0.000 0.821 302 L CB 2.491 44.605 42.059 0.092 0.000 1.370 302 L HN 0.727 nan 8.230 nan 0.000 0.416 303 N N 1.602 120.351 118.700 0.081 0.000 3.987 303 N HA 0.024 4.767 4.740 0.005 0.000 0.170 303 N C -0.554 175.014 175.510 0.096 0.000 1.436 303 N CA 0.091 53.192 53.050 0.086 0.000 0.843 303 N CB 0.483 39.029 38.487 0.098 0.000 1.734 303 N HN 1.092 nan 8.380 nan 0.000 0.746 304 D N 0.384 120.836 120.400 0.088 0.000 4.334 304 D HA -0.343 4.301 4.640 0.005 0.000 0.183 304 D C 0.882 177.241 176.300 0.098 0.000 0.667 304 D CA 2.645 56.698 54.000 0.089 0.000 1.106 304 D CB -0.993 39.853 40.800 0.077 0.000 0.544 304 D HN 0.482 nan 8.370 nan 0.000 0.458 305 T N -0.908 113.710 114.554 0.108 0.000 2.590 305 T HA -0.010 4.343 4.350 0.005 0.000 0.257 305 T C 1.027 175.829 174.700 0.169 0.000 1.080 305 T CA 1.362 63.539 62.100 0.128 0.000 1.180 305 T CB -0.532 68.410 68.868 0.124 0.000 0.865 305 T HN 0.186 nan 8.240 nan 0.000 0.403 306 F N 1.048 121.002 119.950 0.008 0.000 2.410 306 F HA 0.563 5.093 4.527 0.005 0.000 0.334 306 F C 0.166 175.960 175.800 -0.010 0.000 1.134 306 F CA -0.569 57.429 58.000 -0.003 0.000 1.227 306 F CB 1.185 40.182 39.000 -0.005 0.000 1.194 306 F HN 0.045 nan 8.300 nan 0.000 0.571 307 V N 3.804 123.626 119.914 -0.152 0.000 3.264 307 V HA 0.425 4.548 4.120 0.005 0.000 0.294 307 V C -1.764 174.171 176.094 -0.265 0.000 1.429 307 V CA -0.904 61.316 62.300 -0.133 0.000 1.053 307 V CB 2.365 34.123 31.823 -0.108 0.000 1.128 307 V HN 0.798 nan 8.190 nan 0.000 0.452 308 K N 2.891 123.187 120.400 -0.172 0.000 2.371 308 K HA 0.845 5.168 4.320 0.005 0.000 0.251 308 K C -2.240 174.294 176.600 -0.110 0.000 0.934 308 K CA -0.667 55.518 56.287 -0.169 0.000 0.798 308 K CB 2.046 34.465 32.500 -0.136 0.000 1.204 308 K HN 0.613 nan 8.250 nan 0.000 0.427 309 L N 3.486 124.660 121.223 -0.081 0.000 2.482 309 L HA 0.479 4.822 4.340 0.005 0.000 0.263 309 L C -1.656 175.205 176.870 -0.015 0.000 0.957 309 L CA -0.727 54.124 54.840 0.018 0.000 0.836 309 L CB 2.210 44.304 42.059 0.057 0.000 1.324 309 L HN 0.460 nan 8.230 nan 0.000 0.406 310 V N 3.339 123.245 119.914 -0.014 0.000 2.531 310 V HA 0.769 4.892 4.120 0.005 0.000 0.301 310 V C -0.370 175.674 176.094 -0.082 0.000 1.034 310 V CA 0.124 62.334 62.300 -0.150 0.000 0.865 310 V CB 2.053 33.674 31.823 -0.336 0.000 0.995 310 V HN 0.858 nan 8.190 nan 0.000 0.424 311 S N 4.501 120.145 115.700 -0.093 0.000 2.713 311 S HA 0.822 5.296 4.470 0.005 0.000 0.296 311 S C -1.228 173.270 174.600 -0.169 0.000 1.114 311 S CA -0.328 57.911 58.200 0.065 0.000 0.997 311 S CB 1.431 64.663 63.200 0.054 0.000 1.249 311 S HN 0.839 nan 8.310 nan 0.000 0.534 312 W N -2.292 118.965 121.300 -0.072 0.000 3.265 312 W HA 0.539 5.198 4.660 -0.002 0.000 0.413 312 W C -0.502 175.887 176.519 -0.216 0.000 1.047 312 W CA -0.367 56.927 57.345 -0.086 0.000 1.210 312 W CB 0.179 29.555 29.460 -0.140 0.000 1.476 312 W HN 0.652 nan 8.180 nan 0.000 0.624 313 Y N -0.569 119.944 120.300 0.355 0.000 3.211 313 Y HA 0.083 4.638 4.550 0.008 0.000 0.149 313 Y C 0.492 176.560 175.900 0.280 0.000 0.903 313 Y CA 0.699 58.962 58.100 0.272 0.000 1.888 313 Y CB -0.229 38.374 38.460 0.239 0.000 1.355 313 Y HN 0.370 nan 8.280 nan 0.000 0.280 314 D N 1.553 122.242 120.400 0.483 0.000 2.873 314 D HA -0.176 4.467 4.640 0.005 0.000 0.228 314 D C -0.254 176.301 176.300 0.426 0.000 1.122 314 D CA 0.916 55.151 54.000 0.390 0.000 0.758 314 D CB -2.033 39.014 40.800 0.412 0.000 1.094 314 D HN 0.711 nan 8.370 nan 0.000 0.434 315 N N 0.743 119.688 118.700 0.410 0.000 1.885 315 N HA -0.302 4.441 4.740 0.005 0.000 0.161 315 N C 1.338 177.058 175.510 0.351 0.000 0.978 315 N CA 1.243 54.506 53.050 0.355 0.000 0.929 315 N CB -0.506 38.071 38.487 0.151 0.000 0.952 315 N HN 0.349 nan 8.380 nan 0.000 0.855 316 E N -0.595 119.751 120.200 0.244 0.000 3.143 316 E HA -0.399 3.954 4.350 0.005 0.000 0.259 316 E C 1.405 178.256 176.600 0.419 0.000 0.974 316 E CA 2.494 59.067 56.400 0.289 0.000 1.610 316 E CB -1.023 28.846 29.700 0.281 0.000 1.596 316 E HN 0.456 nan 8.360 nan 0.000 0.390 317 F N 0.058 120.196 119.950 0.313 0.000 1.999 317 F HA -0.113 4.417 4.527 0.006 0.000 0.293 317 F C 2.602 178.538 175.800 0.227 0.000 1.173 317 F CA 1.975 60.133 58.000 0.263 0.000 1.162 317 F CB -0.969 38.208 39.000 0.295 0.000 0.981 317 F HN 0.324 nan 8.300 nan 0.000 0.479 318 G N -0.497 108.588 108.800 0.475 0.000 2.805 318 G HA2 -0.461 3.502 3.960 0.005 0.000 0.227 318 G HA3 -0.461 3.502 3.960 0.005 0.000 0.227 318 G C 1.493 176.500 174.900 0.179 0.000 1.143 318 G CA 1.746 47.036 45.100 0.316 0.000 0.759 318 G HN 0.510 nan 8.290 nan 0.000 0.634 319 Y N 1.826 122.211 120.300 0.143 0.000 2.014 319 Y HA -0.204 4.350 4.550 0.006 0.000 0.272 319 Y C 3.233 179.128 175.900 -0.009 0.000 1.164 319 Y CA 2.165 60.318 58.100 0.088 0.000 1.114 319 Y CB -0.697 37.835 38.460 0.119 0.000 0.961 319 Y HN 0.239 nan 8.280 nan 0.000 0.489 320 S N -0.485 115.173 115.700 -0.069 0.000 2.469 320 S HA -0.190 4.283 4.470 0.005 0.000 0.238 320 S C 1.757 176.142 174.600 -0.359 0.000 0.998 320 S CA 1.317 59.372 58.200 -0.242 0.000 0.957 320 S CB -0.331 62.743 63.200 -0.210 0.000 0.764 320 S HN 0.578 nan 8.310 nan 0.000 0.514 321 E N 1.178 121.172 120.200 -0.343 0.000 2.318 321 E HA 0.003 4.356 4.350 0.005 0.000 0.193 321 E C 1.721 178.202 176.600 -0.199 0.000 0.998 321 E CA 0.439 56.679 56.400 -0.267 0.000 0.859 321 E CB 0.146 29.732 29.700 -0.191 0.000 0.812 321 E HN 0.175 nan 8.360 nan 0.000 0.492 322 R N 0.352 120.711 120.500 -0.235 0.000 2.310 322 R HA 0.080 4.423 4.340 0.005 0.000 0.202 322 R C 1.758 177.903 176.300 -0.259 0.000 0.933 322 R CA 0.766 56.746 56.100 -0.200 0.000 1.054 322 R CB -0.729 29.478 30.300 -0.155 0.000 0.985 322 R HN 0.205 nan 8.270 nan 0.000 0.489 323 V N -0.882 118.823 119.914 -0.349 0.000 2.331 323 V HA -0.047 4.076 4.120 0.005 0.000 0.242 323 V C 2.380 178.366 176.094 -0.180 0.000 1.034 323 V CA 0.818 62.944 62.300 -0.290 0.000 1.027 323 V CB -0.875 30.743 31.823 -0.342 0.000 0.667 323 V HN -0.077 nan 8.190 nan 0.000 0.457 324 V N 0.989 120.800 119.914 -0.171 0.000 2.594 324 V HA -0.218 3.905 4.120 0.005 0.000 0.253 324 V C 2.419 178.452 176.094 -0.101 0.000 1.069 324 V CA 2.179 64.404 62.300 -0.126 0.000 1.082 324 V CB -0.833 30.915 31.823 -0.126 0.000 0.680 324 V HN 0.510 nan 8.190 nan 0.000 0.469 325 D N 0.493 120.830 120.400 -0.105 0.000 2.092 325 D HA -0.162 4.481 4.640 0.005 0.000 0.193 325 D C 1.960 178.233 176.300 -0.045 0.000 0.994 325 D CA 1.781 55.740 54.000 -0.067 0.000 0.828 325 D CB -0.325 40.432 40.800 -0.071 0.000 0.963 325 D HN 0.490 nan 8.370 nan 0.000 0.450 326 L N -1.001 120.176 121.223 -0.075 0.000 2.179 326 L HA 0.136 4.479 4.340 0.005 0.000 0.208 326 L C 2.001 178.820 176.870 -0.085 0.000 1.096 326 L CA 1.245 56.045 54.840 -0.066 0.000 0.779 326 L CB -1.166 40.835 42.059 -0.097 0.000 0.922 326 L HN -0.066 nan 8.230 nan 0.000 0.443 327 M N 0.489 120.028 119.600 -0.101 0.000 2.195 327 M HA -0.158 4.325 4.480 0.005 0.000 0.260 327 M C 2.222 178.450 176.300 -0.120 0.000 1.066 327 M CA 2.083 57.322 55.300 -0.103 0.000 1.089 327 M CB -0.459 32.082 32.600 -0.099 0.000 1.377 327 M HN 0.552 nan 8.290 nan 0.000 0.411 328 A N -1.358 121.409 122.820 -0.088 0.000 1.903 328 A HA -0.130 4.193 4.320 0.005 0.000 0.213 328 A C 2.025 179.587 177.584 -0.037 0.000 1.185 328 A CA 1.034 53.020 52.037 -0.085 0.000 0.628 328 A CB -0.906 18.058 19.000 -0.059 0.000 0.830 328 A HN 0.513 nan 8.150 nan 0.000 0.446 329 H N 0.958 119.982 119.070 -0.077 0.000 2.289 329 H HA -0.189 4.370 4.556 0.005 0.000 0.296 329 H C 1.955 177.251 175.328 -0.053 0.000 1.091 329 H CA 2.494 58.523 56.048 -0.032 0.000 1.274 329 H CB -0.184 29.578 29.762 0.000 0.000 1.364 329 H HN 0.545 nan 8.280 nan 0.000 0.490 330 M N -0.148 119.406 119.600 -0.077 0.000 2.254 330 M HA 0.060 4.543 4.480 0.005 0.000 0.265 330 M C 2.784 179.120 176.300 0.060 0.000 1.066 330 M CA 1.521 56.694 55.300 -0.212 0.000 1.123 330 M CB -0.203 31.994 32.600 -0.671 0.000 1.388 330 M HN 0.174 nan 8.290 nan 0.000 0.425 331 A N 0.854 123.625 122.820 -0.081 0.000 1.841 331 A HA -0.097 4.226 4.320 0.005 0.000 0.214 331 A C 2.357 179.875 177.584 -0.110 0.000 1.195 331 A CA 1.993 53.870 52.037 -0.266 0.000 0.611 331 A CB -1.064 17.578 19.000 -0.598 0.000 0.835 331 A HN 0.482 nan 8.150 nan 0.000 0.443 332 S N 0.987 116.625 115.700 -0.105 0.000 2.404 332 S HA -0.327 4.146 4.470 0.005 0.000 0.230 332 S C 2.005 176.594 174.600 -0.017 0.000 1.046 332 S CA 2.299 60.459 58.200 -0.067 0.000 1.135 332 S CB -0.615 62.541 63.200 -0.074 0.000 1.056 332 S HN 0.812 nan 8.310 nan 0.000 0.426 333 K N 3.081 123.468 120.400 -0.021 0.000 1.988 333 K HA -0.221 4.102 4.320 0.005 0.000 0.221 333 K C 0.989 177.663 176.600 0.123 0.000 1.053 333 K CA 1.789 58.096 56.287 0.033 0.000 0.959 333 K CB -0.813 31.658 32.500 -0.050 0.000 0.728 333 K HN 0.690 nan 8.250 nan 0.000 0.447 334 E N 0.000 120.341 120.200 0.235 0.000 2.725 334 E HA 0.000 4.353 4.350 0.005 0.000 0.291 334 E CA 0.000 56.519 56.400 0.198 0.000 0.976 334 E CB 0.000 29.863 29.700 0.272 0.000 0.812 334 E HN 0.000 nan 8.360 nan 0.000 0.440