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 1yl5_1_A DATA FIRST_RESID 0 DATA SEQUENCE AARVGVLGAK GKVGATMVRA VAAADDLTLS AELDAGDPLS LLTDGNTEVV DATA SEQUENCE IDFTHPDVVM GNLEFLIDNG IHAVVGTTGF TAERFQQVES WLVAKPNTSV DATA SEQUENCE LIAPNFAIGA VLSMHFAKQA ARFFDSAEVI ELHHPHKADA PSGTAARTAK DATA SEQUENCE LIAEARKGLP PNPDATSTSL PGARGADVDG IPVHAVRLAG LVAHQEVLFG DATA SEQUENCE TEGETLTIRH DSLDRTSFVP GVLLAVRRIA ERPGLTVGLE PLLDLH 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.593 177.584 0.016 0.000 1.274 0 A CA 0.000 52.045 52.037 0.013 0.000 0.836 0 A CB 0.000 19.009 19.000 0.015 0.000 0.831 1 A N 0.030 122.866 122.820 0.027 0.000 2.393 1 A HA 0.738 5.059 4.320 0.001 0.000 0.306 1 A C -0.761 176.844 177.584 0.034 0.000 1.050 1 A CA -0.535 51.523 52.037 0.035 0.000 0.724 1 A CB 0.921 19.946 19.000 0.040 0.000 1.248 1 A HN 0.610 nan 8.150 nan 0.000 0.424 2 R N 1.844 122.367 120.500 0.038 0.000 2.233 2 R HA 0.463 4.804 4.340 0.001 0.000 0.334 2 R C -1.170 175.154 176.300 0.040 0.000 1.037 2 R CA -0.401 55.719 56.100 0.032 0.000 0.920 2 R CB 1.248 31.564 30.300 0.026 0.000 1.137 2 R HN 0.403 nan 8.270 nan 0.000 0.492 3 V N 2.376 122.312 119.914 0.038 0.000 2.370 3 V HA 0.430 4.551 4.120 0.001 0.000 0.279 3 V C 0.783 176.899 176.094 0.038 0.000 1.029 3 V CA -0.752 61.574 62.300 0.043 0.000 0.870 3 V CB 1.603 33.450 31.823 0.040 0.000 0.984 3 V HN 0.870 nan 8.190 nan 0.000 0.451 4 G N 3.397 112.224 108.800 0.044 0.000 2.367 4 G HA2 0.593 4.554 3.960 0.001 0.000 0.314 4 G HA3 0.593 4.554 3.960 0.001 0.000 0.314 4 G C -0.976 173.950 174.900 0.043 0.000 1.130 4 G CA -0.420 44.704 45.100 0.040 0.000 0.864 4 G HN 0.551 nan 8.290 nan 0.000 0.486 5 V N 2.927 122.861 119.914 0.033 0.000 2.448 5 V HA 0.399 4.519 4.120 0.001 0.000 0.295 5 V C 0.126 176.240 176.094 0.034 0.000 1.025 5 V CA -0.618 61.706 62.300 0.038 0.000 0.859 5 V CB 1.360 33.198 31.823 0.025 0.000 0.988 5 V HN 0.572 nan 8.190 nan 0.000 0.431 6 L N 3.466 124.719 121.223 0.050 0.000 2.357 6 L HA 0.679 5.019 4.340 0.001 0.000 0.273 6 L C 1.201 178.104 176.870 0.055 0.000 1.080 6 L CA -0.183 54.681 54.840 0.041 0.000 0.803 6 L CB 1.215 43.300 42.059 0.043 0.000 1.174 6 L HN 0.926 nan 8.230 nan 0.000 0.443 7 G N 1.738 110.560 108.800 0.038 0.000 2.298 7 G HA2 -0.238 3.722 3.960 0.001 0.000 0.287 7 G HA3 -0.238 3.722 3.960 0.001 0.000 0.287 7 G C 0.710 175.626 174.900 0.026 0.000 1.075 7 G CA 0.257 45.382 45.100 0.041 0.000 0.960 7 G HN 0.924 nan 8.290 nan 0.000 0.502 8 A N -0.834 121.994 122.820 0.014 0.000 2.167 8 A HA 0.281 4.602 4.320 0.001 0.000 0.214 8 A C 2.048 179.633 177.584 0.002 0.000 1.151 8 A CA 1.741 53.782 52.037 0.006 0.000 0.735 8 A CB -0.074 18.928 19.000 0.004 0.000 0.802 8 A HN 0.533 nan 8.150 nan 0.000 0.467 9 K N -0.468 119.934 120.400 0.003 0.000 2.355 9 K HA 0.163 4.484 4.320 0.001 0.000 0.198 9 K C 1.085 177.688 176.600 0.005 0.000 1.039 9 K CA 0.220 56.508 56.287 0.002 0.000 1.075 9 K CB 0.498 32.998 32.500 -0.000 0.000 0.870 9 K HN 0.385 nan 8.250 nan 0.000 0.540 10 G N 2.129 110.935 108.800 0.010 0.000 2.667 10 G HA2 -0.093 3.868 3.960 0.001 0.000 0.250 10 G HA3 -0.093 3.868 3.960 0.001 0.000 0.250 10 G C 0.788 175.689 174.900 0.001 0.000 1.212 10 G CA -0.368 44.740 45.100 0.014 0.000 0.874 10 G HN 0.115 nan 8.290 nan 0.000 0.561 11 K N -0.472 119.929 120.400 0.002 0.000 2.009 11 K HA -0.141 4.179 4.320 0.001 0.000 0.210 11 K C 2.173 178.763 176.600 -0.017 0.000 1.049 11 K CA 1.787 58.075 56.287 0.003 0.000 0.929 11 K CB -0.903 31.607 32.500 0.017 0.000 0.714 11 K HN 0.263 nan 8.250 nan 0.000 0.440 12 V N 1.706 121.551 119.914 -0.115 0.000 2.379 12 V HA -0.108 4.013 4.120 0.001 0.000 0.245 12 V C 2.760 178.718 176.094 -0.228 0.000 1.044 12 V CA 1.939 64.046 62.300 -0.321 0.000 1.036 12 V CB -1.318 30.014 31.823 -0.818 0.000 0.664 12 V HN 0.584 nan 8.190 nan 0.000 0.453 13 G N 0.097 108.819 108.800 -0.130 0.000 2.421 13 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 13 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 13 G C 1.791 176.673 174.900 -0.030 0.000 1.171 13 G CA 1.218 46.283 45.100 -0.059 0.000 0.775 13 G HN 0.619 nan 8.290 nan 0.000 0.543 14 A N 0.324 123.134 122.820 -0.016 0.000 1.908 14 A HA -0.071 4.250 4.320 0.001 0.000 0.218 14 A C 2.542 180.125 177.584 -0.002 0.000 1.181 14 A CA 2.617 54.650 52.037 -0.006 0.000 0.627 14 A CB -1.094 17.905 19.000 -0.001 0.000 0.818 14 A HN 0.324 nan 8.150 nan 0.000 0.445 15 T N -0.013 114.547 114.554 0.010 0.000 2.684 15 T HA -0.173 4.177 4.350 0.001 0.000 0.267 15 T C 1.913 176.619 174.700 0.011 0.000 1.036 15 T CA 1.782 63.897 62.100 0.024 0.000 1.148 15 T CB -0.272 68.659 68.868 0.104 0.000 0.863 15 T HN 0.287 nan 8.240 nan 0.000 0.436 16 M N 0.820 120.421 119.600 0.002 0.000 2.175 16 M HA 0.017 4.498 4.480 0.001 0.000 0.264 16 M C 2.483 178.780 176.300 -0.005 0.000 1.063 16 M CA 0.756 56.050 55.300 -0.009 0.000 1.119 16 M CB -1.553 31.019 32.600 -0.047 0.000 1.377 16 M HN 0.114 nan 8.290 nan 0.000 0.415 17 V N 0.034 119.945 119.914 -0.005 0.000 2.287 17 V HA -0.315 3.806 4.120 0.001 0.000 0.248 17 V C 2.558 178.650 176.094 -0.003 0.000 1.053 17 V CA 1.863 64.162 62.300 -0.001 0.000 1.027 17 V CB -0.635 31.187 31.823 -0.001 0.000 0.646 17 V HN 0.427 nan 8.190 nan 0.000 0.447 18 R N -0.357 120.139 120.500 -0.006 0.000 2.083 18 R HA -0.185 4.155 4.340 0.001 0.000 0.237 18 R C 2.426 178.719 176.300 -0.011 0.000 1.137 18 R CA 1.686 57.780 56.100 -0.010 0.000 0.951 18 R CB -0.646 29.645 30.300 -0.015 0.000 0.851 18 R HN 0.556 nan 8.270 nan 0.000 0.434 19 A N 0.264 123.076 122.820 -0.014 0.000 1.902 19 A HA -0.127 4.194 4.320 0.001 0.000 0.217 19 A C 2.312 179.894 177.584 -0.004 0.000 1.181 19 A CA 1.461 53.490 52.037 -0.014 0.000 0.623 19 A CB -0.531 18.458 19.000 -0.019 0.000 0.818 19 A HN 0.162 nan 8.150 nan 0.000 0.443 20 V N -0.165 119.750 119.914 0.001 0.000 2.343 20 V HA -0.257 3.864 4.120 0.001 0.000 0.247 20 V C 3.062 179.159 176.094 0.005 0.000 1.051 20 V CA 1.870 64.175 62.300 0.007 0.000 1.036 20 V CB -1.228 30.601 31.823 0.011 0.000 0.654 20 V HN 0.636 nan 8.190 nan 0.000 0.451 21 A N 0.162 122.983 122.820 0.002 0.000 1.873 21 A HA -0.231 4.089 4.320 0.001 0.000 0.218 21 A C 2.414 179.998 177.584 -0.000 0.000 1.193 21 A CA 2.509 54.546 52.037 0.001 0.000 0.629 21 A CB -0.931 18.068 19.000 -0.002 0.000 0.826 21 A HN 0.608 nan 8.150 nan 0.000 0.447 22 A N -0.439 122.379 122.820 -0.003 0.000 1.969 22 A HA 0.412 4.732 4.320 0.001 0.000 0.218 22 A C 1.557 179.140 177.584 -0.001 0.000 1.169 22 A CA 1.067 53.101 52.037 -0.004 0.000 0.635 22 A CB -0.997 17.997 19.000 -0.010 0.000 0.810 22 A HN 1.251 nan 8.150 nan 0.000 0.445 23 A N 0.498 123.319 122.820 0.001 0.000 2.491 23 A HA 0.324 4.644 4.320 0.001 0.000 0.261 23 A C 0.563 178.151 177.584 0.007 0.000 1.101 23 A CA -0.002 52.038 52.037 0.005 0.000 0.772 23 A CB 0.026 19.031 19.000 0.009 0.000 1.043 23 A HN 0.316 nan 8.150 nan 0.000 0.501 24 D N 1.347 121.752 120.400 0.007 0.000 2.178 24 D HA -0.151 4.490 4.640 0.001 0.000 0.201 24 D C 1.317 177.623 176.300 0.010 0.000 0.980 24 D CA 1.924 55.928 54.000 0.008 0.000 0.842 24 D CB 0.107 40.911 40.800 0.007 0.000 0.948 24 D HN 0.798 nan 8.370 nan 0.000 0.472 25 D N -0.525 119.882 120.400 0.012 0.000 2.354 25 D HA -0.047 4.593 4.640 0.001 0.000 0.209 25 D C 0.639 176.950 176.300 0.018 0.000 1.015 25 D CA 0.061 54.070 54.000 0.015 0.000 0.867 25 D CB 0.221 41.031 40.800 0.017 0.000 0.933 25 D HN 0.199 nan 8.370 nan 0.000 0.520 26 L N 0.197 121.430 121.223 0.017 0.000 2.325 26 L HA 0.464 4.804 4.340 0.001 0.000 0.278 26 L C 0.083 176.963 176.870 0.016 0.000 1.023 26 L CA -0.609 54.243 54.840 0.020 0.000 0.811 26 L CB 2.197 44.269 42.059 0.021 0.000 1.249 26 L HN -0.220 nan 8.230 nan 0.000 0.431 27 T N 2.276 116.841 114.554 0.018 0.000 2.887 27 T HA 0.515 4.866 4.350 0.001 0.000 0.288 27 T C -0.937 173.774 174.700 0.017 0.000 1.021 27 T CA -0.520 61.589 62.100 0.015 0.000 1.000 27 T CB 1.413 70.290 68.868 0.014 0.000 1.034 27 T HN 0.395 nan 8.240 nan 0.000 0.467 28 L N 4.643 125.874 121.223 0.014 0.000 2.313 28 L HA 0.422 4.763 4.340 0.001 0.000 0.282 28 L C 1.367 178.246 176.870 0.015 0.000 1.092 28 L CA 0.442 55.291 54.840 0.015 0.000 0.831 28 L CB 1.022 43.087 42.059 0.011 0.000 1.159 28 L HN 0.823 nan 8.230 nan 0.000 0.442 29 S N 3.342 119.053 115.700 0.019 0.000 2.483 29 S HA 0.565 5.036 4.470 0.001 0.000 0.221 29 S C 0.546 175.156 174.600 0.017 0.000 1.030 29 S CA 0.209 58.420 58.200 0.019 0.000 0.925 29 S CB 0.162 63.376 63.200 0.023 0.000 0.795 29 S HN 0.864 nan 8.310 nan 0.000 0.511 30 A N 0.726 123.557 122.820 0.018 0.000 2.577 30 A HA 0.671 4.992 4.320 0.001 0.000 0.297 30 A C -1.280 176.311 177.584 0.010 0.000 1.060 30 A CA -0.574 51.470 52.037 0.012 0.000 0.697 30 A CB 1.266 20.274 19.000 0.013 0.000 1.281 30 A HN 0.320 nan 8.150 nan 0.000 0.402 31 E N 2.787 122.989 120.200 0.004 0.000 2.141 31 E HA 0.619 4.969 4.350 0.001 0.000 0.259 31 E C -1.574 175.023 176.600 -0.005 0.000 0.883 31 E CA -0.415 55.986 56.400 0.002 0.000 0.744 31 E CB 0.679 30.380 29.700 0.002 0.000 1.150 31 E HN 0.608 nan 8.360 nan 0.000 0.420 32 L N 3.695 124.914 121.223 -0.006 0.000 2.365 32 L HA 0.590 4.930 4.340 0.001 0.000 0.273 32 L C -0.338 176.525 176.870 -0.011 0.000 1.000 32 L CA -0.998 53.832 54.840 -0.018 0.000 0.819 32 L CB 1.693 43.731 42.059 -0.035 0.000 1.284 32 L HN 0.587 nan 8.230 nan 0.000 0.418 33 D N 1.289 121.680 120.400 -0.015 0.000 2.566 33 D HA 0.450 5.090 4.640 0.001 0.000 0.254 33 D C -0.370 175.920 176.300 -0.017 0.000 1.090 33 D CA -0.461 53.533 54.000 -0.009 0.000 1.034 33 D CB 2.575 43.374 40.800 -0.003 0.000 1.434 33 D HN 0.610 nan 8.370 nan 0.000 0.509 34 A N -0.081 122.731 122.820 -0.013 0.000 2.440 34 A HA 0.327 4.647 4.320 0.001 0.000 0.298 34 A C 1.237 178.804 177.584 -0.030 0.000 0.963 34 A CA 1.689 53.714 52.037 -0.020 0.000 1.152 34 A CB -1.446 17.542 19.000 -0.019 0.000 0.779 34 A HN 1.165 nan 8.150 nan 0.000 0.422 35 G N 1.996 110.772 108.800 -0.040 0.000 2.192 35 G HA2 -0.148 3.812 3.960 0.001 0.000 0.193 35 G HA3 -0.148 3.812 3.960 0.001 0.000 0.193 35 G C -0.184 174.687 174.900 -0.049 0.000 0.999 35 G CA 0.114 45.189 45.100 -0.042 0.000 0.659 35 G HN 0.769 nan 8.290 nan 0.000 0.503 36 D N 2.338 122.705 120.400 -0.055 0.000 2.256 36 D HA 0.464 5.105 4.640 0.001 0.000 0.250 36 D C -2.011 174.232 176.300 -0.095 0.000 1.093 36 D CA -0.783 53.181 54.000 -0.061 0.000 0.882 36 D CB 1.656 42.424 40.800 -0.052 0.000 1.185 36 D HN 0.135 nan 8.370 nan 0.000 0.437 37 P HA 0.116 nan 4.420 nan 0.000 0.276 37 P C 1.128 178.308 177.300 -0.200 0.000 1.243 37 P CA -0.271 62.749 63.100 -0.133 0.000 0.768 37 P CB 0.959 32.609 31.700 -0.083 0.000 0.856 38 L N 2.100 123.091 121.223 -0.387 0.000 2.187 38 L HA -0.229 4.111 4.340 0.001 0.000 0.213 38 L C 2.476 179.086 176.870 -0.433 0.000 1.100 38 L CA 1.946 56.381 54.840 -0.675 0.000 0.765 38 L CB -0.918 40.186 42.059 -1.592 0.000 0.904 38 L HN 0.457 nan 8.230 nan 0.000 0.437 39 S N 0.188 115.782 115.700 -0.177 0.000 2.440 39 S HA -0.211 4.259 4.470 0.001 0.000 0.240 39 S C 1.876 176.513 174.600 0.063 0.000 1.014 39 S CA 1.036 59.298 58.200 0.103 0.000 0.980 39 S CB -0.670 62.578 63.200 0.080 0.000 0.775 39 S HN 0.456 nan 8.310 nan 0.000 0.499 40 L N 0.363 121.581 121.223 -0.008 0.000 2.187 40 L HA -0.063 4.277 4.340 0.001 0.000 0.213 40 L C 2.514 179.401 176.870 0.029 0.000 1.100 40 L CA 1.043 55.885 54.840 0.003 0.000 0.765 40 L CB -0.589 41.458 42.059 -0.020 0.000 0.904 40 L HN 0.366 nan 8.230 nan 0.000 0.437 41 L N -0.778 120.476 121.223 0.051 0.000 2.027 41 L HA -0.188 4.152 4.340 0.001 0.000 0.206 41 L C 2.784 179.712 176.870 0.098 0.000 1.074 41 L CA 1.974 56.867 54.840 0.088 0.000 0.745 41 L CB -1.001 41.150 42.059 0.153 0.000 0.898 41 L HN 0.413 nan 8.230 nan 0.000 0.433 42 T N -4.520 110.117 114.554 0.138 0.000 2.896 42 T HA -0.101 4.249 4.350 0.001 0.000 0.263 42 T C 1.509 176.238 174.700 0.048 0.000 1.050 42 T CA 0.804 62.952 62.100 0.080 0.000 1.140 42 T CB -0.337 68.577 68.868 0.077 0.000 0.877 42 T HN 0.136 nan 8.240 nan 0.000 0.457 43 D N 2.214 122.646 120.400 0.054 0.000 2.158 43 D HA -0.033 4.607 4.640 0.001 0.000 0.197 43 D C 2.054 178.368 176.300 0.023 0.000 0.995 43 D CA 1.513 55.531 54.000 0.031 0.000 0.846 43 D CB -0.677 40.139 40.800 0.027 0.000 0.941 43 D HN 0.625 nan 8.370 nan 0.000 0.456 44 G N -0.327 108.489 108.800 0.026 0.000 3.337 44 G HA2 -0.062 3.898 3.960 0.001 0.000 0.246 44 G HA3 -0.062 3.898 3.960 0.001 0.000 0.246 44 G C 0.038 174.949 174.900 0.019 0.000 1.131 44 G CA -0.333 44.779 45.100 0.020 0.000 0.773 44 G HN 0.014 nan 8.290 nan 0.000 0.544 45 N N 1.047 119.758 118.700 0.018 0.000 2.705 45 N HA -0.139 4.601 4.740 0.001 0.000 0.255 45 N C 0.059 175.577 175.510 0.013 0.000 1.008 45 N CA 1.271 54.326 53.050 0.010 0.000 0.742 45 N CB -1.653 36.837 38.487 0.005 0.000 0.906 45 N HN 0.290 nan 8.380 nan 0.000 0.541 46 T N 0.312 114.879 114.554 0.022 0.000 2.916 46 T HA 0.096 4.446 4.350 0.001 0.000 0.303 46 T C 1.605 176.309 174.700 0.008 0.000 1.025 46 T CA 0.054 62.170 62.100 0.026 0.000 1.142 46 T CB 1.204 70.100 68.868 0.045 0.000 0.947 46 T HN 0.230 nan 8.240 nan 0.000 0.544 47 E N 0.831 121.041 120.200 0.017 0.000 2.372 47 E HA 0.302 4.652 4.350 0.001 0.000 0.201 47 E C 0.117 176.731 176.600 0.023 0.000 0.938 47 E CA -0.058 56.342 56.400 -0.000 0.000 0.944 47 E CB 0.934 30.657 29.700 0.039 0.000 0.937 47 E HN 0.284 nan 8.360 nan 0.000 0.495 48 V N 0.923 120.881 119.914 0.074 0.000 2.891 48 V HA 0.351 4.472 4.120 0.001 0.000 0.304 48 V C -1.642 174.505 176.094 0.089 0.000 1.171 48 V CA -0.815 61.557 62.300 0.120 0.000 0.943 48 V CB 2.146 34.065 31.823 0.160 0.000 1.037 48 V HN -0.166 nan 8.190 nan 0.000 0.427 49 V N 7.063 127.035 119.914 0.096 0.000 2.628 49 V HA 0.568 4.689 4.120 0.001 0.000 0.306 49 V C -0.120 176.027 176.094 0.088 0.000 1.045 49 V CA -0.586 61.764 62.300 0.085 0.000 0.905 49 V CB 2.012 33.888 31.823 0.088 0.000 0.997 49 V HN 0.751 nan 8.190 nan 0.000 0.436 50 I N 3.995 124.617 120.570 0.086 0.000 2.325 50 I HA 0.349 4.520 4.170 0.001 0.000 0.291 50 I C -0.532 175.673 176.117 0.147 0.000 1.019 50 I CA 0.040 61.409 61.300 0.115 0.000 1.302 50 I CB 1.042 39.102 38.000 0.099 0.000 1.401 50 I HN 0.542 nan 8.210 nan 0.000 0.485 51 D N 7.288 127.766 120.400 0.131 0.000 2.469 51 D HA 0.263 4.903 4.640 0.001 0.000 0.251 51 D C -0.947 175.360 176.300 0.012 0.000 1.173 51 D CA -0.359 53.705 54.000 0.107 0.000 0.882 51 D CB 0.903 41.748 40.800 0.074 0.000 1.129 51 D HN 0.222 nan 8.370 nan 0.000 0.549 52 F N 2.399 122.331 119.950 -0.031 0.000 2.831 52 F HA 0.150 4.678 4.527 0.001 0.000 0.355 52 F C 1.418 177.211 175.800 -0.012 0.000 1.341 52 F CA -0.467 57.507 58.000 -0.043 0.000 1.201 52 F CB 0.514 39.435 39.000 -0.132 0.000 1.058 52 F HN 0.153 nan 8.300 nan 0.000 0.514 53 T N -3.456 111.167 114.554 0.115 0.000 3.225 53 T HA 0.169 4.519 4.350 0.001 0.000 0.347 53 T C 0.328 175.091 174.700 0.105 0.000 1.254 53 T CA -0.265 61.899 62.100 0.107 0.000 0.950 53 T CB 0.429 69.347 68.868 0.085 0.000 1.873 53 T HN 0.248 nan 8.240 nan 0.000 0.563 54 H N 0.894 119.967 119.070 0.006 0.000 2.483 54 H HA 0.275 4.831 4.556 0.001 0.000 0.338 54 H C -1.869 173.430 175.328 -0.048 0.000 1.152 54 H CA -2.150 53.889 56.048 -0.014 0.000 1.264 54 H CB 1.720 31.474 29.762 -0.014 0.000 1.510 54 H HN 0.272 nan 8.280 nan 0.000 0.530 55 P HA -0.109 nan 4.420 nan 0.000 0.223 55 P C 0.398 177.640 177.300 -0.095 0.000 1.144 55 P CA 1.129 64.058 63.100 -0.285 0.000 0.783 55 P CB 0.326 31.806 31.700 -0.367 0.000 0.771 56 D N -1.812 118.670 120.400 0.136 0.000 2.350 56 D HA -0.009 4.632 4.640 0.001 0.000 0.213 56 D C 1.551 177.898 176.300 0.079 0.000 1.031 56 D CA 0.644 54.723 54.000 0.132 0.000 0.861 56 D CB 0.428 41.348 40.800 0.200 0.000 0.926 56 D HN 0.157 nan 8.370 nan 0.000 0.520 57 V N -2.693 117.268 119.914 0.078 0.000 3.612 57 V HA 0.168 4.289 4.120 0.001 0.000 0.268 57 V C 1.994 178.122 176.094 0.056 0.000 1.365 57 V CA -0.112 62.220 62.300 0.054 0.000 1.044 57 V CB 0.187 32.036 31.823 0.043 0.000 0.820 57 V HN -0.063 nan 8.190 nan 0.000 0.444 58 V N 0.874 120.816 119.914 0.047 0.000 2.490 58 V HA -0.192 3.929 4.120 0.001 0.000 0.250 58 V C 2.492 178.680 176.094 0.158 0.000 1.061 58 V CA 2.631 64.981 62.300 0.082 0.000 1.064 58 V CB -0.051 31.800 31.823 0.047 0.000 0.670 58 V HN 0.479 nan 8.190 nan 0.000 0.461 59 M N -0.102 119.588 119.600 0.149 0.000 2.200 59 M HA 0.044 4.524 4.480 0.001 0.000 0.265 59 M C 2.275 178.736 176.300 0.268 0.000 1.066 59 M CA 1.637 57.118 55.300 0.301 0.000 1.127 59 M CB -1.990 30.759 32.600 0.247 0.000 1.379 59 M HN 0.439 nan 8.290 nan 0.000 0.420 60 G N 1.174 110.058 108.800 0.139 0.000 2.480 60 G HA2 -0.267 3.693 3.960 0.001 0.000 0.216 60 G HA3 -0.267 3.693 3.960 0.001 0.000 0.216 60 G C 1.420 176.338 174.900 0.030 0.000 1.200 60 G CA 0.995 46.130 45.100 0.059 0.000 0.782 60 G HN 0.381 nan 8.290 nan 0.000 0.554 61 N N 0.702 119.433 118.700 0.051 0.000 2.021 61 N HA -0.110 4.630 4.740 0.001 0.000 0.198 61 N C 2.304 177.882 175.510 0.113 0.000 1.041 61 N CA 1.081 54.168 53.050 0.061 0.000 0.862 61 N CB -0.778 37.748 38.487 0.066 0.000 1.048 61 N HN 0.304 nan 8.380 nan 0.000 0.427 62 L N 1.217 122.529 121.223 0.148 0.000 2.013 62 L HA -0.213 4.128 4.340 0.001 0.000 0.212 62 L C 2.497 179.356 176.870 -0.019 0.000 1.073 62 L CA 1.443 56.389 54.840 0.177 0.000 0.753 62 L CB -0.457 41.829 42.059 0.377 0.000 0.890 62 L HN 0.340 nan 8.230 nan 0.000 0.432 63 E N -0.085 119.873 120.200 -0.402 0.000 2.070 63 E HA -0.308 4.042 4.350 0.001 0.000 0.197 63 E C 2.163 178.490 176.600 -0.455 0.000 1.004 63 E CA 1.802 57.557 56.400 -1.075 0.000 0.805 63 E CB -0.203 28.592 29.700 -1.509 0.000 0.744 63 E HN 0.418 nan 8.360 nan 0.000 0.451 64 F N 0.942 120.693 119.950 -0.331 0.000 2.134 64 F HA -0.162 4.366 4.527 0.002 0.000 0.299 64 F C 1.921 177.635 175.800 -0.144 0.000 1.097 64 F CA 1.204 59.083 58.000 -0.202 0.000 1.264 64 F CB -0.032 38.889 39.000 -0.131 0.000 1.001 64 F HN -0.001 nan 8.300 nan 0.000 0.479 65 L N 0.013 121.304 121.223 0.113 0.000 2.027 65 L HA -0.212 4.129 4.340 0.001 0.000 0.206 65 L C 2.376 179.194 176.870 -0.087 0.000 1.074 65 L CA 1.431 56.303 54.840 0.053 0.000 0.745 65 L CB -0.639 41.493 42.059 0.122 0.000 0.898 65 L HN 0.166 nan 8.230 nan 0.000 0.433 66 I N -0.317 120.209 120.570 -0.074 0.000 2.353 66 I HA -0.257 3.913 4.170 0.001 0.000 0.248 66 I C 2.163 178.196 176.117 -0.140 0.000 1.119 66 I CA 1.177 62.443 61.300 -0.057 0.000 1.417 66 I CB -0.365 37.661 38.000 0.045 0.000 1.078 66 I HN 0.249 nan 8.210 nan 0.000 0.421 67 D N 1.094 121.346 120.400 -0.246 0.000 2.221 67 D HA -0.200 4.441 4.640 0.001 0.000 0.204 67 D C 1.594 177.723 176.300 -0.285 0.000 0.982 67 D CA 1.336 55.173 54.000 -0.273 0.000 0.857 67 D CB -0.056 40.534 40.800 -0.349 0.000 0.934 67 D HN 0.254 nan 8.370 nan 0.000 0.475 68 N N -1.167 117.323 118.700 -0.350 0.000 2.187 68 N HA 0.155 4.895 4.740 0.001 0.000 0.212 68 N C 0.819 176.196 175.510 -0.222 0.000 1.152 68 N CA 0.622 53.470 53.050 -0.338 0.000 0.872 68 N CB 1.220 39.388 38.487 -0.531 0.000 1.025 68 N HN 0.249 nan 8.380 nan 0.000 0.514 69 G N 1.749 110.438 108.800 -0.185 0.000 2.176 69 G HA2 -0.267 3.694 3.960 0.001 0.000 0.252 69 G HA3 -0.267 3.694 3.960 0.001 0.000 0.252 69 G C -0.028 174.706 174.900 -0.276 0.000 1.024 69 G CA -0.070 44.920 45.100 -0.182 0.000 0.755 69 G HN 0.315 nan 8.290 nan 0.000 0.507 70 I N 2.109 122.557 120.570 -0.204 0.000 2.315 70 I HA 0.297 4.468 4.170 0.001 0.000 0.291 70 I C 0.824 176.872 176.117 -0.115 0.000 1.006 70 I CA -1.146 60.044 61.300 -0.183 0.000 1.265 70 I CB 0.601 38.574 38.000 -0.046 0.000 1.387 70 I HN 0.063 nan 8.210 nan 0.000 0.475 71 H N 4.919 124.004 119.070 0.026 0.000 2.771 71 H HA 0.459 5.015 4.556 0.000 0.000 0.364 71 H C -0.050 175.304 175.328 0.044 0.000 1.133 71 H CA -0.401 55.666 56.048 0.030 0.000 1.423 71 H CB 0.973 30.750 29.762 0.026 0.000 1.425 71 H HN 0.673 nan 8.280 nan 0.000 0.606 72 A N 2.482 125.412 122.820 0.182 0.000 2.381 72 A HA 0.468 4.789 4.320 0.001 0.000 0.299 72 A C -0.825 176.818 177.584 0.097 0.000 1.049 72 A CA -0.623 51.488 52.037 0.122 0.000 0.715 72 A CB 1.124 20.192 19.000 0.113 0.000 1.222 72 A HN 0.407 nan 8.150 nan 0.000 0.428 73 V N 3.629 123.596 119.914 0.088 0.000 2.313 73 V HA 0.408 4.529 4.120 0.001 0.000 0.278 73 V C -0.501 175.605 176.094 0.020 0.000 1.017 73 V CA -0.371 61.981 62.300 0.088 0.000 0.823 73 V CB 1.279 33.151 31.823 0.083 0.000 1.010 73 V HN 0.656 nan 8.190 nan 0.000 0.443 74 V N 4.072 124.004 119.914 0.030 0.000 2.409 74 V HA 0.580 4.701 4.120 0.001 0.000 0.291 74 V C 1.032 177.016 176.094 -0.183 0.000 1.020 74 V CA 0.106 62.351 62.300 -0.090 0.000 0.848 74 V CB 1.489 33.321 31.823 0.014 0.000 0.990 74 V HN 0.837 nan 8.190 nan 0.000 0.430 75 G N 2.369 110.643 108.800 -0.877 0.000 3.062 75 G HA2 0.071 4.031 3.960 0.001 0.000 0.228 75 G HA3 0.071 4.031 3.960 0.001 0.000 0.228 75 G C 0.576 175.143 174.900 -0.554 0.000 1.094 75 G CA 0.061 44.524 45.100 -1.060 0.000 0.782 75 G HN 0.607 nan 8.290 nan 0.000 0.541 76 T N 2.104 116.460 114.554 -0.331 0.000 2.946 76 T HA 0.347 4.698 4.350 0.001 0.000 0.311 76 T C 1.137 175.909 174.700 0.119 0.000 1.063 76 T CA 0.680 62.749 62.100 -0.052 0.000 1.139 76 T CB 1.229 70.103 68.868 0.010 0.000 0.994 76 T HN 0.370 nan 8.240 nan 0.000 0.547 77 T N -0.811 113.745 114.554 0.003 0.000 2.920 77 T HA 0.592 4.942 4.350 0.001 0.000 0.292 77 T C 1.357 175.967 174.700 -0.151 0.000 1.093 77 T CA -0.170 61.950 62.100 0.033 0.000 0.944 77 T CB 0.259 69.123 68.868 -0.006 0.000 1.605 77 T HN 1.238 nan 8.240 nan 0.000 0.590 78 G N -0.190 108.526 108.800 -0.140 0.000 2.176 78 G HA2 -0.205 3.755 3.960 0.001 0.000 0.252 78 G HA3 -0.205 3.755 3.960 0.001 0.000 0.252 78 G C -0.107 174.599 174.900 -0.323 0.000 1.024 78 G CA -0.141 44.818 45.100 -0.235 0.000 0.755 78 G HN 0.651 nan 8.290 nan 0.000 0.507 79 F N 2.853 122.697 119.950 -0.176 0.000 2.515 79 F HA 0.377 4.904 4.527 0.001 0.000 0.353 79 F C 1.745 177.217 175.800 -0.548 0.000 1.213 79 F CA 0.297 58.111 58.000 -0.310 0.000 1.194 79 F CB 0.359 39.207 39.000 -0.252 0.000 1.488 79 F HN 0.246 nan 8.300 nan 0.000 0.619 80 T N -0.652 113.758 114.554 -0.240 0.000 2.701 80 T HA 0.267 4.618 4.350 0.001 0.000 0.303 80 T C 1.379 175.887 174.700 -0.321 0.000 1.030 80 T CA -0.273 61.681 62.100 -0.244 0.000 1.010 80 T CB 1.329 70.113 68.868 -0.140 0.000 1.007 80 T HN 0.510 nan 8.240 nan 0.000 0.532 81 A N 0.077 122.779 122.820 -0.197 0.000 2.066 81 A HA 0.008 4.328 4.320 0.001 0.000 0.218 81 A C 2.197 179.789 177.584 0.015 0.000 1.157 81 A CA 0.970 52.969 52.037 -0.063 0.000 0.670 81 A CB -0.736 18.250 19.000 -0.022 0.000 0.804 81 A HN 0.938 nan 8.150 nan 0.000 0.453 82 E N -0.455 119.728 120.200 -0.028 0.000 2.158 82 E HA -0.084 4.266 4.350 0.001 0.000 0.191 82 E C 1.971 178.561 176.600 -0.017 0.000 0.982 82 E CA 0.329 56.714 56.400 -0.025 0.000 0.823 82 E CB -0.128 29.547 29.700 -0.041 0.000 0.766 82 E HN 0.364 nan 8.360 nan 0.000 0.468 83 R N 0.438 120.946 120.500 0.012 0.000 2.073 83 R HA -0.030 4.311 4.340 0.001 0.000 0.229 83 R C 2.186 178.648 176.300 0.270 0.000 1.120 83 R CA 0.790 56.950 56.100 0.100 0.000 0.967 83 R CB -0.578 29.794 30.300 0.120 0.000 0.862 83 R HN 0.179 nan 8.270 nan 0.000 0.436 84 F N 1.925 121.928 119.950 0.088 0.000 2.069 84 F HA -0.211 4.317 4.527 0.001 0.000 0.298 84 F C 2.665 178.432 175.800 -0.056 0.000 1.113 84 F CA 1.402 59.413 58.000 0.018 0.000 1.214 84 F CB -1.010 37.988 39.000 -0.003 0.000 0.978 84 F HN 0.042 nan 8.300 nan 0.000 0.474 85 Q N 0.488 120.365 119.800 0.129 0.000 2.084 85 Q HA -0.241 4.099 4.340 0.001 0.000 0.202 85 Q C 2.167 178.093 176.000 -0.123 0.000 0.978 85 Q CA 1.885 57.685 55.803 -0.004 0.000 0.844 85 Q CB -0.568 28.162 28.738 -0.013 0.000 0.898 85 Q HN 0.363 nan 8.270 nan 0.000 0.426 86 Q N -0.651 119.022 119.800 -0.212 0.000 2.133 86 Q HA -0.146 4.195 4.340 0.001 0.000 0.208 86 Q C 1.883 177.470 176.000 -0.689 0.000 0.991 86 Q CA 2.195 57.666 55.803 -0.553 0.000 0.867 86 Q CB -0.468 27.879 28.738 -0.652 0.000 0.911 86 Q HN 0.341 nan 8.270 nan 0.000 0.417 87 V N 0.888 120.633 119.914 -0.282 0.000 2.295 87 V HA -0.229 3.891 4.120 0.001 0.000 0.246 87 V C 2.245 178.348 176.094 0.015 0.000 1.049 87 V CA 2.193 64.487 62.300 -0.010 0.000 1.024 87 V CB -0.631 31.247 31.823 0.091 0.000 0.648 87 V HN 0.428 nan 8.190 nan 0.000 0.447 88 E N 0.295 120.464 120.200 -0.051 0.000 2.110 88 E HA -0.169 4.181 4.350 0.001 0.000 0.193 88 E C 2.437 179.027 176.600 -0.016 0.000 0.988 88 E CA 1.604 57.984 56.400 -0.034 0.000 0.804 88 E CB -0.277 29.391 29.700 -0.054 0.000 0.745 88 E HN 0.587 nan 8.360 nan 0.000 0.458 89 S N 0.560 116.213 115.700 -0.079 0.000 2.353 89 S HA -0.156 4.315 4.470 0.001 0.000 0.222 89 S C 1.581 176.221 174.600 0.067 0.000 1.035 89 S CA 0.984 59.145 58.200 -0.064 0.000 1.025 89 S CB -0.332 62.760 63.200 -0.180 0.000 0.902 89 S HN 0.377 nan 8.310 nan 0.000 0.440 90 W N 1.677 122.991 121.300 0.025 0.000 2.342 90 W HA 0.061 4.721 4.660 -0.000 0.000 0.297 90 W C 1.992 178.516 176.519 0.008 0.000 1.213 90 W CA 0.267 57.624 57.345 0.020 0.000 1.251 90 W CB -1.304 28.175 29.460 0.032 0.000 1.136 90 W HN 0.296 nan 8.180 nan 0.000 0.526 91 L N -0.723 120.635 121.223 0.225 0.000 2.201 91 L HA -0.185 4.156 4.340 0.001 0.000 0.212 91 L C 2.303 179.222 176.870 0.081 0.000 1.105 91 L CA 0.417 55.332 54.840 0.125 0.000 0.775 91 L CB -1.050 41.058 42.059 0.082 0.000 0.913 91 L HN -0.266 nan 8.230 nan 0.000 0.440 92 V N 0.386 120.345 119.914 0.074 0.000 2.252 92 V HA -0.380 3.740 4.120 0.001 0.000 0.249 92 V C 2.731 178.856 176.094 0.051 0.000 1.056 92 V CA 2.143 64.473 62.300 0.050 0.000 1.022 92 V CB -0.829 31.019 31.823 0.041 0.000 0.641 92 V HN 0.536 nan 8.190 nan 0.000 0.445 93 A N -0.932 121.929 122.820 0.069 0.000 2.015 93 A HA -0.098 4.222 4.320 0.001 0.000 0.219 93 A C 1.207 178.810 177.584 0.032 0.000 1.163 93 A CA 1.161 53.229 52.037 0.051 0.000 0.646 93 A CB -0.093 18.946 19.000 0.065 0.000 0.806 93 A HN 0.495 nan 8.150 nan 0.000 0.448 94 K N 0.392 120.815 120.400 0.039 0.000 2.592 94 K HA 0.375 4.695 4.320 0.001 0.000 0.212 94 K C -3.161 173.458 176.600 0.032 0.000 1.013 94 K CA -1.869 54.430 56.287 0.019 0.000 1.034 94 K CB 1.415 33.914 32.500 -0.001 0.000 1.292 94 K HN 0.130 nan 8.250 nan 0.000 0.521 95 P HA 0.184 nan 4.420 nan 0.000 0.277 95 P C -0.463 176.863 177.300 0.043 0.000 1.276 95 P CA -0.416 62.704 63.100 0.033 0.000 0.788 95 P CB 0.283 31.997 31.700 0.023 0.000 1.114 96 N N -3.540 115.193 118.700 0.054 0.000 2.708 96 N HA -0.132 4.608 4.740 0.001 0.000 0.249 96 N C -1.012 174.607 175.510 0.182 0.000 1.097 96 N CA 0.811 53.914 53.050 0.090 0.000 0.710 96 N CB -1.549 36.977 38.487 0.065 0.000 1.032 96 N HN 0.335 nan 8.380 nan 0.000 0.551 97 T N -0.007 114.650 114.554 0.171 0.000 2.881 97 T HA 0.418 4.768 4.350 0.001 0.000 0.291 97 T C -0.447 174.389 174.700 0.227 0.000 0.990 97 T CA -0.522 61.730 62.100 0.253 0.000 0.976 97 T CB 1.632 70.553 68.868 0.088 0.000 0.970 97 T HN -0.042 nan 8.240 nan 0.000 0.438 98 S N 2.350 118.247 115.700 0.328 0.000 2.437 98 S HA 0.625 5.096 4.470 0.001 0.000 0.305 98 S C -0.212 174.442 174.600 0.090 0.000 1.109 98 S CA -0.696 57.533 58.200 0.048 0.000 1.099 98 S CB 1.213 64.279 63.200 -0.222 0.000 1.004 98 S HN 0.503 nan 8.310 nan 0.000 0.475 99 V N 4.252 124.185 119.914 0.031 0.000 2.495 99 V HA 0.500 4.621 4.120 0.001 0.000 0.298 99 V C -0.691 175.377 176.094 -0.043 0.000 1.031 99 V CA -0.743 61.567 62.300 0.018 0.000 0.871 99 V CB 1.596 33.432 31.823 0.021 0.000 0.988 99 V HN 0.731 nan 8.190 nan 0.000 0.432 100 L N 7.090 128.302 121.223 -0.018 0.000 2.325 100 L HA 0.674 5.014 4.340 0.001 0.000 0.281 100 L C -0.759 176.089 176.870 -0.037 0.000 1.004 100 L CA 0.210 55.031 54.840 -0.032 0.000 0.823 100 L CB 1.182 43.269 42.059 0.047 0.000 1.236 100 L HN 0.560 nan 8.230 nan 0.000 0.415 101 I N 5.612 126.085 120.570 -0.161 0.000 2.355 101 I HA 0.717 4.888 4.170 0.001 0.000 0.288 101 I C -0.214 175.808 176.117 -0.158 0.000 0.999 101 I CA -0.392 60.782 61.300 -0.210 0.000 1.163 101 I CB 1.595 39.282 38.000 -0.521 0.000 1.316 101 I HN 0.764 nan 8.210 nan 0.000 0.454 102 A N 8.272 131.029 122.820 -0.104 0.000 2.393 102 A HA 0.745 5.066 4.320 0.001 0.000 0.306 102 A C -2.215 175.246 177.584 -0.204 0.000 1.050 102 A CA -1.323 50.522 52.037 -0.320 0.000 0.724 102 A CB 1.375 19.862 19.000 -0.855 0.000 1.248 102 A HN 0.519 nan 8.150 nan 0.000 0.424 103 P HA 0.026 nan 4.420 nan 0.000 0.241 103 P C -0.253 177.048 177.300 0.001 0.000 1.191 103 P CA 0.694 63.784 63.100 -0.018 0.000 0.771 103 P CB 0.237 31.933 31.700 -0.006 0.000 0.929 104 N N -0.733 117.882 118.700 -0.142 0.000 2.600 104 N HA 0.140 4.880 4.740 0.001 0.000 0.272 104 N C -0.967 174.406 175.510 -0.230 0.000 1.095 104 N CA -0.381 52.646 53.050 -0.038 0.000 0.993 104 N CB 0.477 38.943 38.487 -0.036 0.000 1.603 104 N HN -0.291 nan 8.380 nan 0.000 0.526 105 F N 0.652 120.704 119.950 0.170 0.000 2.682 105 F HA 0.435 4.962 4.527 0.000 0.000 0.308 105 F C 1.414 177.312 175.800 0.164 0.000 1.093 105 F CA -0.181 57.932 58.000 0.188 0.000 1.244 105 F CB 0.561 39.744 39.000 0.305 0.000 1.052 105 F HN 0.466 nan 8.300 nan 0.000 0.573 106 A N 0.952 123.928 122.820 0.259 0.000 2.451 106 A HA 0.280 4.601 4.320 0.001 0.000 0.266 106 A C 1.361 178.960 177.584 0.026 0.000 1.119 106 A CA -0.151 51.984 52.037 0.164 0.000 0.786 106 A CB -0.143 18.969 19.000 0.187 0.000 1.061 106 A HN 0.430 nan 8.150 nan 0.000 0.503 107 I N 3.010 123.598 120.570 0.030 0.000 2.252 107 I HA -0.179 3.991 4.170 0.001 0.000 0.245 107 I C 2.605 178.650 176.117 -0.120 0.000 1.102 107 I CA 1.604 62.884 61.300 -0.034 0.000 1.385 107 I CB -0.358 37.645 38.000 0.004 0.000 1.064 107 I HN 0.771 nan 8.210 nan 0.000 0.414 108 G N 0.612 109.357 108.800 -0.091 0.000 2.440 108 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 108 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 108 G C 1.844 176.370 174.900 -0.624 0.000 1.154 108 G CA 0.885 45.885 45.100 -0.167 0.000 0.767 108 G HN 0.496 nan 8.290 nan 0.000 0.552 109 A N -0.070 122.218 122.820 -0.887 0.000 1.930 109 A HA 0.158 4.479 4.320 0.001 0.000 0.217 109 A C 2.571 179.956 177.584 -0.332 0.000 1.175 109 A CA 1.676 53.288 52.037 -0.709 0.000 0.627 109 A CB -0.417 18.352 19.000 -0.386 0.000 0.815 109 A HN 0.253 nan 8.150 nan 0.000 0.443 110 V N 0.019 119.777 119.914 -0.261 0.000 2.453 110 V HA -0.199 3.922 4.120 0.001 0.000 0.247 110 V C 2.523 178.466 176.094 -0.252 0.000 1.048 110 V CA 1.632 63.809 62.300 -0.205 0.000 1.049 110 V CB -0.715 31.000 31.823 -0.181 0.000 0.672 110 V HN 0.545 nan 8.190 nan 0.000 0.457 111 L N -0.227 120.778 121.223 -0.363 0.000 1.994 111 L HA -0.172 4.168 4.340 0.001 0.000 0.208 111 L C 2.713 179.099 176.870 -0.805 0.000 1.071 111 L CA 1.841 56.279 54.840 -0.669 0.000 0.745 111 L CB -0.726 40.927 42.059 -0.677 0.000 0.892 111 L HN 0.303 nan 8.230 nan 0.000 0.431 112 S N -0.221 115.211 115.700 -0.447 0.000 2.368 112 S HA -0.272 4.198 4.470 0.001 0.000 0.226 112 S C 1.966 176.542 174.600 -0.040 0.000 1.044 112 S CA 1.825 59.941 58.200 -0.140 0.000 1.062 112 S CB -0.346 62.828 63.200 -0.042 0.000 0.931 112 S HN 0.318 nan 8.310 nan 0.000 0.440 113 M N 0.059 119.617 119.600 -0.069 0.000 2.117 113 M HA -0.160 4.321 4.480 0.001 0.000 0.262 113 M C 2.221 178.551 176.300 0.049 0.000 1.065 113 M CA 1.779 57.085 55.300 0.010 0.000 1.114 113 M CB -0.539 32.054 32.600 -0.012 0.000 1.361 113 M HN 0.419 nan 8.290 nan 0.000 0.408 114 H N 0.447 119.453 119.070 -0.106 0.000 2.293 114 H HA -0.124 4.432 4.556 0.001 0.000 0.300 114 H C 1.675 177.092 175.328 0.149 0.000 1.082 114 H CA 2.115 58.141 56.048 -0.037 0.000 1.308 114 H CB -0.393 29.285 29.762 -0.139 0.000 1.375 114 H HN 0.335 nan 8.280 nan 0.000 0.495 115 F N 0.147 120.095 119.950 -0.002 0.000 2.095 115 F HA -0.222 4.306 4.527 0.001 0.000 0.298 115 F C 2.901 178.695 175.800 -0.011 0.000 1.104 115 F CA 0.218 58.196 58.000 -0.036 0.000 1.232 115 F CB -0.489 38.549 39.000 0.064 0.000 0.987 115 F HN 0.377 nan 8.300 nan 0.000 0.475 116 A N 0.343 123.345 122.820 0.302 0.000 1.917 116 A HA -0.254 4.066 4.320 0.001 0.000 0.219 116 A C 2.127 179.839 177.584 0.212 0.000 1.182 116 A CA 1.899 54.163 52.037 0.379 0.000 0.633 116 A CB -0.733 18.479 19.000 0.354 0.000 0.819 116 A HN 0.307 nan 8.150 nan 0.000 0.448 117 K N -0.855 119.603 120.400 0.097 0.000 2.032 117 K HA -0.185 4.136 4.320 0.001 0.000 0.209 117 K C 2.389 178.984 176.600 -0.009 0.000 1.048 117 K CA 1.763 58.072 56.287 0.036 0.000 0.927 117 K CB -0.189 32.308 32.500 -0.005 0.000 0.712 117 K HN 0.633 nan 8.250 nan 0.000 0.441 118 Q N -0.667 119.093 119.800 -0.066 0.000 2.119 118 Q HA -0.080 4.261 4.340 0.001 0.000 0.201 118 Q C 1.965 178.010 176.000 0.074 0.000 0.972 118 Q CA 1.230 57.016 55.803 -0.027 0.000 0.847 118 Q CB 0.056 28.735 28.738 -0.099 0.000 0.903 118 Q HN 0.300 nan 8.270 nan 0.000 0.433 119 A N 0.751 123.534 122.820 -0.060 0.000 2.021 119 A HA 0.121 4.441 4.320 0.001 0.000 0.216 119 A C 2.247 179.730 177.584 -0.167 0.000 1.163 119 A CA 0.980 52.924 52.037 -0.156 0.000 0.676 119 A CB -0.372 18.223 19.000 -0.675 0.000 0.818 119 A HN 0.341 nan 8.150 nan 0.000 0.453 120 A N 1.564 124.272 122.820 -0.187 0.000 1.873 120 A HA -0.253 4.068 4.320 0.001 0.000 0.218 120 A C 2.204 179.831 177.584 0.071 0.000 1.193 120 A CA 2.009 54.070 52.037 0.040 0.000 0.629 120 A CB -0.612 18.491 19.000 0.172 0.000 0.826 120 A HN 0.706 nan 8.150 nan 0.000 0.447 121 R N -1.764 118.675 120.500 -0.102 0.000 2.280 121 R HA 0.051 4.392 4.340 0.001 0.000 0.207 121 R C 0.954 177.023 176.300 -0.386 0.000 1.043 121 R CA 1.372 57.308 56.100 -0.273 0.000 1.006 121 R CB -0.542 29.492 30.300 -0.442 0.000 0.885 121 R HN 0.449 nan 8.270 nan 0.000 0.467 122 F N -0.085 119.814 119.950 -0.085 0.000 2.765 122 F HA 0.324 4.852 4.527 0.001 0.000 0.302 122 F C -0.000 175.466 175.800 -0.557 0.000 1.111 122 F CA -0.253 57.550 58.000 -0.327 0.000 1.359 122 F CB 0.350 39.069 39.000 -0.469 0.000 1.097 122 F HN -0.147 nan 8.300 nan 0.000 0.577 123 F N -0.563 119.449 119.950 0.103 0.000 2.577 123 F HA 0.305 4.832 4.527 0.001 0.000 0.318 123 F C 0.944 176.812 175.800 0.113 0.000 1.065 123 F CA -1.193 56.885 58.000 0.130 0.000 0.929 123 F CB 0.933 40.058 39.000 0.209 0.000 1.237 123 F HN -0.326 nan 8.300 nan 0.000 0.468 124 D N 0.206 120.769 120.400 0.272 0.000 2.123 124 D HA -0.026 4.615 4.640 0.001 0.000 0.200 124 D C 0.159 176.570 176.300 0.184 0.000 0.976 124 D CA 1.342 55.444 54.000 0.171 0.000 0.831 124 D CB 0.190 41.065 40.800 0.126 0.000 0.974 124 D HN 0.252 nan 8.370 nan 0.000 0.469 125 S N -0.728 115.111 115.700 0.232 0.000 2.503 125 S HA 0.764 5.235 4.470 0.001 0.000 0.301 125 S C -0.580 174.128 174.600 0.180 0.000 1.087 125 S CA -0.788 57.511 58.200 0.165 0.000 1.042 125 S CB 2.545 65.812 63.200 0.112 0.000 1.043 125 S HN 0.200 nan 8.310 nan 0.000 0.489 126 A N 2.520 125.394 122.820 0.090 0.000 2.398 126 A HA 0.780 5.100 4.320 0.001 0.000 0.301 126 A C -0.884 176.637 177.584 -0.105 0.000 1.041 126 A CA -0.707 51.291 52.037 -0.066 0.000 0.711 126 A CB 1.213 20.242 19.000 0.049 0.000 1.240 126 A HN 0.738 nan 8.150 nan 0.000 0.420 127 E N 0.599 120.682 120.200 -0.195 0.000 2.393 127 E HA 0.584 4.935 4.350 0.001 0.000 0.273 127 E C -1.471 175.059 176.600 -0.118 0.000 0.918 127 E CA -0.914 55.437 56.400 -0.082 0.000 0.773 127 E CB 2.647 32.370 29.700 0.037 0.000 1.275 127 E HN 0.380 nan 8.360 nan 0.000 0.451 128 V N 2.571 122.471 119.914 -0.023 0.000 2.495 128 V HA 0.471 4.591 4.120 0.001 0.000 0.298 128 V C -0.339 175.814 176.094 0.099 0.000 1.031 128 V CA -0.603 61.692 62.300 -0.008 0.000 0.871 128 V CB 1.335 33.149 31.823 -0.015 0.000 0.988 128 V HN 0.516 nan 8.190 nan 0.000 0.432 129 I N 4.218 124.833 120.570 0.076 0.000 2.406 129 I HA 0.497 4.667 4.170 0.001 0.000 0.290 129 I C -0.202 175.971 176.117 0.093 0.000 0.999 129 I CA -0.302 61.059 61.300 0.103 0.000 1.124 129 I CB 1.731 39.755 38.000 0.040 0.000 1.289 129 I HN 0.615 nan 8.210 nan 0.000 0.441 130 E N 8.318 128.591 120.200 0.122 0.000 2.199 130 E HA 0.583 4.934 4.350 0.001 0.000 0.269 130 E C -1.920 174.787 176.600 0.179 0.000 0.899 130 E CA -0.583 55.915 56.400 0.163 0.000 0.772 130 E CB 1.981 31.789 29.700 0.181 0.000 1.155 130 E HN 0.550 nan 8.360 nan 0.000 0.408 131 L N 3.867 125.192 121.223 0.172 0.000 2.385 131 L HA 0.546 4.886 4.340 0.001 0.000 0.273 131 L C -0.731 176.196 176.870 0.094 0.000 0.990 131 L CA -0.849 54.075 54.840 0.140 0.000 0.821 131 L CB 1.647 43.733 42.059 0.045 0.000 1.279 131 L HN 0.583 nan 8.230 nan 0.000 0.412 132 H N -0.105 119.016 119.070 0.086 0.000 2.985 132 H HA 0.371 4.928 4.556 0.001 0.000 0.360 132 H C -0.425 174.914 175.328 0.018 0.000 1.221 132 H CA -0.682 55.392 56.048 0.043 0.000 1.121 132 H CB 1.504 31.190 29.762 -0.127 0.000 1.854 132 H HN 0.592 nan 8.280 nan 0.000 0.551 133 H N 1.243 120.466 119.070 0.254 0.000 2.998 133 H HA -0.007 4.549 4.556 0.001 0.000 0.353 133 H C -2.113 173.318 175.328 0.171 0.000 1.099 133 H CA -1.295 54.877 56.048 0.207 0.000 1.393 133 H CB 0.560 30.466 29.762 0.240 0.000 1.343 133 H HN 0.454 nan 8.280 nan 0.000 0.609 134 P HA -0.045 nan 4.420 nan 0.000 0.245 134 P C 0.537 177.803 177.300 -0.056 0.000 1.212 134 P CA 0.798 63.884 63.100 -0.022 0.000 0.774 134 P CB -0.039 31.613 31.700 -0.079 0.000 0.999 135 H N -0.394 118.843 119.070 0.278 0.000 2.547 135 H HA 0.150 4.706 4.556 0.001 0.000 0.274 135 H C 0.710 176.148 175.328 0.183 0.000 1.024 135 H CA 0.137 56.349 56.048 0.274 0.000 1.155 135 H CB 0.219 30.181 29.762 0.333 0.000 1.344 135 H HN 0.233 nan 8.280 nan 0.000 0.598 136 K N 1.032 121.436 120.400 0.007 0.000 2.227 136 K HA 0.362 4.682 4.320 0.001 0.000 0.280 136 K C 0.846 177.418 176.600 -0.047 0.000 1.041 136 K CA -0.205 56.021 56.287 -0.101 0.000 0.905 136 K CB 1.196 33.460 32.500 -0.393 0.000 1.068 136 K HN 0.025 nan 8.250 nan 0.000 0.470 137 A N 3.935 126.751 122.820 -0.007 0.000 1.929 137 A HA -0.063 4.257 4.320 0.001 0.000 0.216 137 A C 0.186 177.749 177.584 -0.035 0.000 1.176 137 A CA 1.267 53.301 52.037 -0.006 0.000 0.628 137 A CB -0.296 18.714 19.000 0.016 0.000 0.816 137 A HN 0.899 nan 8.150 nan 0.000 0.444 138 D N -0.792 119.571 120.400 -0.062 0.000 2.192 138 D HA 0.574 5.215 4.640 0.001 0.000 0.246 138 D C -0.701 175.541 176.300 -0.097 0.000 1.042 138 D CA -0.040 53.919 54.000 -0.067 0.000 0.847 138 D CB 1.675 42.440 40.800 -0.057 0.000 1.186 138 D HN 0.207 nan 8.370 nan 0.000 0.461 139 A N 3.042 125.820 122.820 -0.069 0.000 2.375 139 A HA 0.621 4.941 4.320 0.001 0.000 0.295 139 A C -2.454 175.102 177.584 -0.047 0.000 1.066 139 A CA -1.026 50.973 52.037 -0.062 0.000 0.722 139 A CB 1.109 20.082 19.000 -0.045 0.000 1.206 139 A HN 0.579 nan 8.150 nan 0.000 0.435 140 P HA 0.456 nan 4.420 nan 0.000 0.277 140 P C 0.363 177.621 177.300 -0.071 0.000 1.271 140 P CA -0.261 62.811 63.100 -0.046 0.000 0.795 140 P CB 0.741 32.424 31.700 -0.027 0.000 1.101 141 S N -1.318 114.325 115.700 -0.095 0.000 2.596 141 S HA 0.210 4.681 4.470 0.001 0.000 0.260 141 S C 1.622 176.198 174.600 -0.040 0.000 1.336 141 S CA 0.024 58.148 58.200 -0.127 0.000 0.993 141 S CB 0.004 63.097 63.200 -0.179 0.000 0.923 141 S HN 0.657 nan 8.310 nan 0.000 0.567 142 G N 0.638 109.423 108.800 -0.026 0.000 2.421 142 G HA2 -0.159 3.801 3.960 0.001 0.000 0.216 142 G HA3 -0.159 3.801 3.960 0.001 0.000 0.216 142 G C 1.298 176.210 174.900 0.019 0.000 1.171 142 G CA 1.205 46.305 45.100 -0.000 0.000 0.775 142 G HN 0.759 nan 8.290 nan 0.000 0.543 143 T N 1.704 116.285 114.554 0.045 0.000 2.720 143 T HA -0.055 4.295 4.350 0.001 0.000 0.268 143 T C 2.779 177.511 174.700 0.054 0.000 1.037 143 T CA 1.667 63.803 62.100 0.059 0.000 1.144 143 T CB -0.379 68.548 68.868 0.099 0.000 0.864 143 T HN 0.395 nan 8.240 nan 0.000 0.444 144 A N 1.401 124.256 122.820 0.059 0.000 1.873 144 A HA 0.192 4.513 4.320 0.001 0.000 0.215 144 A C 2.669 180.265 177.584 0.020 0.000 1.186 144 A CA 1.788 53.853 52.037 0.047 0.000 0.616 144 A CB -1.133 17.898 19.000 0.052 0.000 0.823 144 A HN 0.509 nan 8.150 nan 0.000 0.442 145 A N -0.096 122.729 122.820 0.008 0.000 1.933 145 A HA -0.170 4.151 4.320 0.001 0.000 0.218 145 A C 2.243 179.830 177.584 0.006 0.000 1.175 145 A CA 1.854 53.890 52.037 -0.002 0.000 0.628 145 A CB -0.489 18.505 19.000 -0.010 0.000 0.814 145 A HN 0.606 nan 8.150 nan 0.000 0.444 146 R N -0.703 119.805 120.500 0.012 0.000 2.075 146 R HA -0.106 4.235 4.340 0.001 0.000 0.232 146 R C 2.022 178.335 176.300 0.022 0.000 1.126 146 R CA 2.090 58.199 56.100 0.015 0.000 0.963 146 R CB -0.703 29.607 30.300 0.015 0.000 0.858 146 R HN 0.435 nan 8.270 nan 0.000 0.435 147 T N 0.759 115.330 114.554 0.028 0.000 2.708 147 T HA -0.091 4.260 4.350 0.001 0.000 0.266 147 T C 1.917 176.639 174.700 0.037 0.000 1.037 147 T CA 1.400 63.523 62.100 0.038 0.000 1.146 147 T CB -0.409 68.484 68.868 0.041 0.000 0.865 147 T HN 0.474 nan 8.240 nan 0.000 0.435 148 A N 2.046 124.877 122.820 0.020 0.000 1.883 148 A HA -0.176 4.144 4.320 0.001 0.000 0.217 148 A C 2.263 179.860 177.584 0.022 0.000 1.186 148 A CA 1.780 53.824 52.037 0.012 0.000 0.624 148 A CB -0.522 18.474 19.000 -0.007 0.000 0.822 148 A HN 0.496 nan 8.150 nan 0.000 0.444 149 K N -0.403 120.007 120.400 0.016 0.000 2.063 149 K HA -0.090 4.230 4.320 0.001 0.000 0.208 149 K C 1.882 178.498 176.600 0.027 0.000 1.048 149 K CA 1.455 57.752 56.287 0.016 0.000 0.928 149 K CB -0.467 32.039 32.500 0.010 0.000 0.713 149 K HN 0.462 nan 8.250 nan 0.000 0.442 150 L N 0.887 122.131 121.223 0.035 0.000 2.042 150 L HA -0.224 4.116 4.340 0.001 0.000 0.210 150 L C 2.398 179.305 176.870 0.062 0.000 1.076 150 L CA 1.292 56.159 54.840 0.045 0.000 0.749 150 L CB -0.413 41.677 42.059 0.053 0.000 0.893 150 L HN 0.189 nan 8.230 nan 0.000 0.432 151 I N -0.505 120.114 120.570 0.081 0.000 2.202 151 I HA -0.278 3.892 4.170 0.001 0.000 0.242 151 I C 2.814 178.983 176.117 0.088 0.000 1.091 151 I CA 1.084 62.457 61.300 0.121 0.000 1.368 151 I CB -0.505 37.583 38.000 0.147 0.000 1.058 151 I HN 0.209 nan 8.210 nan 0.000 0.410 152 A N 0.638 123.493 122.820 0.057 0.000 1.917 152 A HA -0.310 4.010 4.320 0.001 0.000 0.219 152 A C 2.210 179.811 177.584 0.029 0.000 1.182 152 A CA 2.404 54.465 52.037 0.039 0.000 0.633 152 A CB -0.633 18.381 19.000 0.023 0.000 0.819 152 A HN 0.463 nan 8.150 nan 0.000 0.448 153 E N 0.099 120.316 120.200 0.027 0.000 2.106 153 E HA 0.012 4.362 4.350 0.001 0.000 0.192 153 E C 1.923 178.531 176.600 0.012 0.000 0.984 153 E CA 1.494 57.904 56.400 0.017 0.000 0.806 153 E CB -0.486 29.225 29.700 0.017 0.000 0.750 153 E HN 0.458 nan 8.360 nan 0.000 0.458 154 A N 0.549 123.382 122.820 0.022 0.000 2.015 154 A HA -0.093 4.228 4.320 0.001 0.000 0.219 154 A C 1.800 179.375 177.584 -0.014 0.000 1.163 154 A CA 1.322 53.363 52.037 0.006 0.000 0.646 154 A CB -0.303 18.711 19.000 0.023 0.000 0.806 154 A HN 0.214 nan 8.150 nan 0.000 0.448 155 R N -0.405 120.101 120.500 0.009 0.000 2.466 155 R HA 0.173 4.513 4.340 0.001 0.000 0.279 155 R C -0.064 176.234 176.300 -0.004 0.000 0.976 155 R CA -0.306 55.795 56.100 0.002 0.000 1.081 155 R CB 0.136 30.462 30.300 0.043 0.000 1.215 155 R HN 0.252 nan 8.270 nan 0.000 0.546 156 K N 0.969 121.364 120.400 -0.008 0.000 2.530 156 K HA -0.075 4.246 4.320 0.001 0.000 0.280 156 K C 0.921 177.511 176.600 -0.018 0.000 1.004 156 K CA 1.255 57.537 56.287 -0.010 0.000 1.071 156 K CB 0.329 32.822 32.500 -0.010 0.000 0.876 156 K HN 0.475 nan 8.250 nan 0.000 0.487 157 G N 2.784 111.576 108.800 -0.013 0.000 2.168 157 G HA2 -0.278 3.682 3.960 0.001 0.000 0.263 157 G HA3 -0.278 3.682 3.960 0.001 0.000 0.263 157 G C 0.150 175.038 174.900 -0.020 0.000 0.977 157 G CA 0.257 45.347 45.100 -0.016 0.000 0.659 157 G HN 0.476 nan 8.290 nan 0.000 0.533 158 L N 0.471 121.683 121.223 -0.018 0.000 2.399 158 L HA 0.481 4.821 4.340 0.001 0.000 0.265 158 L C -1.428 175.442 176.870 0.001 0.000 1.089 158 L CA -2.163 52.668 54.840 -0.014 0.000 0.802 158 L CB 0.370 42.421 42.059 -0.014 0.000 1.180 158 L HN -0.106 nan 8.230 nan 0.000 0.454 159 P HA 0.155 nan 4.420 nan 0.000 0.269 159 P C -2.422 174.892 177.300 0.023 0.000 1.215 159 P CA -0.743 62.365 63.100 0.013 0.000 0.780 159 P CB -0.316 31.393 31.700 0.015 0.000 0.898 160 P HA 0.037 nan 4.420 nan 0.000 0.269 160 P C -0.408 176.915 177.300 0.037 0.000 1.217 160 P CA 0.035 63.151 63.100 0.027 0.000 0.783 160 P CB 0.164 31.876 31.700 0.019 0.000 0.898 161 N N 2.270 120.996 118.700 0.044 0.000 2.217 161 N HA -0.021 4.720 4.740 0.001 0.000 0.268 161 N C -2.060 173.475 175.510 0.042 0.000 1.290 161 N CA -0.213 52.868 53.050 0.051 0.000 0.831 161 N CB -0.879 37.636 38.487 0.045 0.000 1.057 161 N HN 0.332 nan 8.380 nan 0.000 0.481 162 P HA 0.119 nan 4.420 nan 0.000 0.268 162 P C -0.784 176.536 177.300 0.034 0.000 1.204 162 P CA 0.180 63.302 63.100 0.037 0.000 0.768 162 P CB 0.686 32.410 31.700 0.041 0.000 0.842 163 D N 1.602 122.018 120.400 0.027 0.000 2.452 163 D HA 0.359 4.999 4.640 0.001 0.000 0.226 163 D C 0.146 176.458 176.300 0.020 0.000 1.366 163 D CA -0.553 53.462 54.000 0.025 0.000 0.986 163 D CB 0.937 41.752 40.800 0.025 0.000 1.420 163 D HN 0.203 nan 8.370 nan 0.000 0.583 164 A N 2.543 125.374 122.820 0.019 0.000 2.278 164 A HA 0.185 4.505 4.320 0.001 0.000 0.212 164 A C 0.870 178.462 177.584 0.014 0.000 1.213 164 A CA 0.102 52.148 52.037 0.016 0.000 0.840 164 A CB -0.260 18.749 19.000 0.015 0.000 0.866 164 A HN 0.444 nan 8.150 nan 0.000 0.489 165 T N 1.683 116.247 114.554 0.016 0.000 2.866 165 T HA 0.186 4.536 4.350 0.001 0.000 0.293 165 T C 1.322 176.029 174.700 0.011 0.000 1.005 165 T CA 0.966 63.075 62.100 0.014 0.000 1.162 165 T CB 0.488 69.367 68.868 0.017 0.000 0.968 165 T HN 0.565 nan 8.240 nan 0.000 0.530 166 S N 1.099 116.805 115.700 0.010 0.000 2.589 166 S HA 0.257 4.727 4.470 0.001 0.000 0.235 166 S C 0.690 175.294 174.600 0.007 0.000 1.051 166 S CA -0.473 57.732 58.200 0.008 0.000 0.978 166 S CB 0.659 63.864 63.200 0.007 0.000 0.929 166 S HN 0.645 nan 8.310 nan 0.000 0.523 167 T N 2.134 116.693 114.554 0.008 0.000 2.921 167 T HA 0.690 5.040 4.350 0.001 0.000 0.297 167 T C -1.397 173.308 174.700 0.008 0.000 1.013 167 T CA -0.022 62.082 62.100 0.007 0.000 0.990 167 T CB 1.574 70.446 68.868 0.006 0.000 1.023 167 T HN 0.555 nan 8.240 nan 0.000 0.447 168 S N 3.900 119.605 115.700 0.008 0.000 2.565 168 S HA 0.681 5.151 4.470 0.001 0.000 0.269 168 S C -1.218 173.387 174.600 0.009 0.000 1.153 168 S CA -1.048 57.158 58.200 0.010 0.000 0.835 168 S CB 0.712 63.920 63.200 0.013 0.000 1.122 168 S HN 0.707 nan 8.310 nan 0.000 0.462 169 L N 1.266 122.495 121.223 0.010 0.000 2.418 169 L HA 0.517 4.858 4.340 0.001 0.000 0.265 169 L C -2.258 174.618 176.870 0.010 0.000 1.143 169 L CA -2.152 52.693 54.840 0.009 0.000 0.809 169 L CB 0.123 42.187 42.059 0.008 0.000 1.124 169 L HN 0.467 nan 8.230 nan 0.000 0.456 170 P HA 0.088 nan 4.420 nan 0.000 0.266 170 P C 0.706 178.012 177.300 0.010 0.000 1.195 170 P CA 0.567 63.671 63.100 0.006 0.000 0.768 170 P CB 0.733 32.434 31.700 0.003 0.000 0.838 171 G N 2.210 111.015 108.800 0.009 0.000 2.212 171 G HA2 -0.366 3.594 3.960 0.001 0.000 0.266 171 G HA3 -0.366 3.594 3.960 0.001 0.000 0.266 171 G C 1.244 176.167 174.900 0.038 0.000 0.978 171 G CA 0.635 45.743 45.100 0.013 0.000 0.632 171 G HN 0.696 nan 8.290 nan 0.000 0.537 172 A N 0.114 122.958 122.820 0.040 0.000 1.917 172 A HA -0.030 4.290 4.320 0.001 0.000 0.219 172 A C 2.193 179.848 177.584 0.117 0.000 1.182 172 A CA 2.049 54.122 52.037 0.061 0.000 0.633 172 A CB -0.305 18.719 19.000 0.039 0.000 0.819 172 A HN 0.397 nan 8.150 nan 0.000 0.448 173 R N -0.429 120.125 120.500 0.089 0.000 2.320 173 R HA 0.248 4.589 4.340 0.001 0.000 0.211 173 R C 1.031 177.319 176.300 -0.020 0.000 0.931 173 R CA 0.665 56.834 56.100 0.115 0.000 1.071 173 R CB -1.090 29.241 30.300 0.052 0.000 1.025 173 R HN 0.756 nan 8.270 nan 0.000 0.495 174 G N 0.491 109.246 108.800 -0.075 0.000 2.782 174 G HA2 -0.238 3.722 3.960 0.001 0.000 0.228 174 G HA3 -0.238 3.722 3.960 0.001 0.000 0.228 174 G C -0.542 174.240 174.900 -0.195 0.000 1.372 174 G CA -0.444 44.467 45.100 -0.316 0.000 0.862 174 G HN 0.422 nan 8.290 nan 0.000 0.547 175 A N -0.081 122.622 122.820 -0.196 0.000 2.388 175 A HA 0.550 4.870 4.320 0.001 0.000 0.257 175 A C 0.347 177.855 177.584 -0.127 0.000 1.095 175 A CA 0.681 52.646 52.037 -0.121 0.000 0.791 175 A CB 0.708 19.652 19.000 -0.094 0.000 1.029 175 A HN 0.958 nan 8.150 nan 0.000 0.489 176 D N 2.643 122.994 120.400 -0.081 0.000 2.359 176 D HA 0.363 5.003 4.640 0.001 0.000 0.230 176 D C -1.091 175.181 176.300 -0.048 0.000 1.118 176 D CA -0.043 53.919 54.000 -0.064 0.000 0.844 176 D CB 1.029 41.803 40.800 -0.043 0.000 1.059 176 D HN 0.111 nan 8.370 nan 0.000 0.493 177 V N 4.315 124.201 119.914 -0.046 0.000 2.293 177 V HA 0.150 4.271 4.120 0.001 0.000 0.275 177 V C -0.143 175.940 176.094 -0.018 0.000 1.021 177 V CA -0.836 61.446 62.300 -0.030 0.000 0.815 177 V CB 1.102 32.907 31.823 -0.029 0.000 1.025 177 V HN 0.572 nan 8.190 nan 0.000 0.448 178 D N 4.305 124.697 120.400 -0.013 0.000 2.708 178 D HA -0.192 4.448 4.640 0.001 0.000 0.236 178 D C 1.379 177.678 176.300 -0.002 0.000 1.146 178 D CA 1.792 55.789 54.000 -0.005 0.000 0.662 178 D CB -1.160 39.640 40.800 -0.000 0.000 1.059 178 D HN 1.353 nan 8.370 nan 0.000 0.428 179 G N -1.292 107.503 108.800 -0.007 0.000 2.159 179 G HA2 -0.294 3.666 3.960 0.001 0.000 0.256 179 G HA3 -0.294 3.666 3.960 0.001 0.000 0.256 179 G C 0.175 175.074 174.900 -0.002 0.000 0.977 179 G CA 0.259 45.358 45.100 -0.003 0.000 0.652 179 G HN 0.468 nan 8.290 nan 0.000 0.531 180 I N 1.345 121.908 120.570 -0.011 0.000 2.339 180 I HA 0.366 4.537 4.170 0.001 0.000 0.290 180 I C -2.272 173.813 176.117 -0.054 0.000 0.994 180 I CA -3.446 57.843 61.300 -0.018 0.000 1.191 180 I CB 1.230 39.223 38.000 -0.011 0.000 1.343 180 I HN -0.186 nan 8.210 nan 0.000 0.458 181 P HA 0.187 nan 4.420 nan 0.000 0.271 181 P C -0.628 176.536 177.300 -0.227 0.000 1.220 181 P CA -0.093 62.906 63.100 -0.169 0.000 0.768 181 P CB 0.784 32.413 31.700 -0.118 0.000 0.848 182 V N 4.721 124.441 119.914 -0.324 0.000 2.443 182 V HA 0.273 4.393 4.120 0.001 0.000 0.293 182 V C -0.104 175.790 176.094 -0.332 0.000 1.021 182 V CA -0.564 61.601 62.300 -0.225 0.000 0.848 182 V CB 0.915 32.676 31.823 -0.102 0.000 0.998 182 V HN 0.583 nan 8.190 nan 0.000 0.424 183 H N 3.342 122.407 119.070 -0.008 0.000 2.458 183 H HA 0.735 5.291 4.556 0.001 0.000 0.330 183 H C -0.087 175.247 175.328 0.010 0.000 1.111 183 H CA -0.402 55.644 56.048 -0.003 0.000 1.245 183 H CB 2.324 32.082 29.762 -0.008 0.000 1.456 183 H HN 0.728 nan 8.280 nan 0.000 0.488 184 A N 3.950 126.835 122.820 0.108 0.000 2.310 184 A HA 0.443 4.763 4.320 0.001 0.000 0.304 184 A C -0.321 177.306 177.584 0.072 0.000 1.231 184 A CA -0.631 51.454 52.037 0.080 0.000 0.799 184 A CB 0.489 19.507 19.000 0.030 0.000 1.162 184 A HN 0.425 nan 8.150 nan 0.000 0.486 185 V N 3.801 123.765 119.914 0.083 0.000 2.481 185 V HA 0.493 4.613 4.120 0.001 0.000 0.286 185 V C -0.066 176.068 176.094 0.067 0.000 1.042 185 V CA -0.570 61.764 62.300 0.058 0.000 0.928 185 V CB 1.282 33.130 31.823 0.041 0.000 0.986 185 V HN 0.804 nan 8.190 nan 0.000 0.462 186 R N 4.453 124.976 120.500 0.039 0.000 2.388 186 R HA 0.659 4.999 4.340 0.001 0.000 0.314 186 R C -1.495 174.821 176.300 0.027 0.000 0.959 186 R CA -0.588 55.531 56.100 0.031 0.000 0.851 186 R CB 1.642 31.942 30.300 -0.001 0.000 1.168 186 R HN 0.584 nan 8.270 nan 0.000 0.472 187 L N 1.378 122.629 121.223 0.048 0.000 2.464 187 L HA 0.570 4.911 4.340 0.001 0.000 0.266 187 L C -0.452 176.460 176.870 0.071 0.000 0.965 187 L CA -0.436 54.427 54.840 0.037 0.000 0.833 187 L CB 2.064 44.132 42.059 0.014 0.000 1.296 187 L HN 0.761 nan 8.230 nan 0.000 0.405 188 A N 2.889 125.742 122.820 0.056 0.000 2.531 188 A HA 0.478 4.799 4.320 0.001 0.000 0.236 188 A C 1.328 178.957 177.584 0.075 0.000 1.062 188 A CA 0.934 53.019 52.037 0.080 0.000 0.760 188 A CB -0.301 18.730 19.000 0.052 0.000 0.995 188 A HN 1.808 nan 8.150 nan 0.000 0.501 189 G N 0.830 109.690 108.800 0.099 0.000 2.317 189 G HA2 -0.194 3.767 3.960 0.001 0.000 0.227 189 G HA3 -0.194 3.767 3.960 0.001 0.000 0.227 189 G C 0.274 175.233 174.900 0.097 0.000 1.042 189 G CA 0.171 45.315 45.100 0.073 0.000 0.623 189 G HN 0.804 nan 8.290 nan 0.000 0.509 190 L N 0.825 122.124 121.223 0.126 0.000 2.453 190 L HA 0.541 4.882 4.340 0.001 0.000 0.261 190 L C 1.675 178.736 176.870 0.319 0.000 1.179 190 L CA -0.418 54.553 54.840 0.217 0.000 0.813 190 L CB 1.275 43.418 42.059 0.139 0.000 1.110 190 L HN 0.074 nan 8.230 nan 0.000 0.466 191 V N 0.475 120.617 119.914 0.380 0.000 3.654 191 V HA 0.414 4.535 4.120 0.001 0.000 0.204 191 V C 0.117 176.203 176.094 -0.014 0.000 1.135 191 V CA 0.278 62.669 62.300 0.152 0.000 1.368 191 V CB 0.588 32.406 31.823 -0.010 0.000 1.519 191 V HN 0.779 nan 8.190 nan 0.000 0.496 192 A N 0.348 122.864 122.820 -0.508 0.000 2.385 192 A HA 0.753 5.074 4.320 0.001 0.000 0.290 192 A C -1.013 175.986 177.584 -0.975 0.000 1.094 192 A CA -0.369 51.216 52.037 -0.753 0.000 0.729 192 A CB 0.545 19.376 19.000 -0.282 0.000 1.194 192 A HN 0.657 nan 8.150 nan 0.000 0.442 193 H N 1.038 119.842 119.070 -0.443 0.000 2.768 193 H HA 0.621 5.178 4.556 0.001 0.000 0.371 193 H C -1.100 174.179 175.328 -0.082 0.000 1.151 193 H CA -0.480 55.448 56.048 -0.201 0.000 1.165 193 H CB 2.261 31.937 29.762 -0.144 0.000 1.722 193 H HN 0.766 nan 8.280 nan 0.000 0.543 194 Q N 1.532 121.404 119.800 0.120 0.000 2.320 194 Q HA 0.277 4.617 4.340 0.001 0.000 0.272 194 Q C -1.673 174.398 176.000 0.119 0.000 1.023 194 Q CA -0.491 55.392 55.803 0.132 0.000 0.855 194 Q CB 3.072 31.904 28.738 0.156 0.000 1.367 194 Q HN 0.746 nan 8.270 nan 0.000 0.406 195 E N 2.439 122.684 120.200 0.077 0.000 2.241 195 E HA 0.455 4.806 4.350 0.001 0.000 0.263 195 E C -1.574 175.020 176.600 -0.010 0.000 0.882 195 E CA -0.614 55.810 56.400 0.041 0.000 0.769 195 E CB 2.015 31.727 29.700 0.020 0.000 1.185 195 E HN 0.393 nan 8.360 nan 0.000 0.415 196 V N 5.660 125.550 119.914 -0.042 0.000 2.394 196 V HA 0.399 4.520 4.120 0.001 0.000 0.282 196 V C -0.202 175.693 176.094 -0.333 0.000 1.031 196 V CA -0.683 61.493 62.300 -0.208 0.000 0.881 196 V CB 1.044 32.755 31.823 -0.187 0.000 0.982 196 V HN 0.560 nan 8.190 nan 0.000 0.451 197 L N 5.064 126.008 121.223 -0.465 0.000 2.333 197 L HA 0.667 5.008 4.340 0.001 0.000 0.280 197 L C -1.070 175.424 176.870 -0.626 0.000 1.004 197 L CA -0.260 54.349 54.840 -0.385 0.000 0.820 197 L CB 1.412 43.355 42.059 -0.193 0.000 1.247 197 L HN 0.438 nan 8.230 nan 0.000 0.416 198 F N 0.554 120.349 119.950 -0.258 0.000 2.508 198 F HA 0.815 5.343 4.527 0.001 0.000 0.325 198 F C 0.668 176.265 175.800 -0.339 0.000 1.090 198 F CA -0.659 57.098 58.000 -0.405 0.000 0.945 198 F CB 2.441 40.840 39.000 -1.002 0.000 1.156 198 F HN 0.469 nan 8.300 nan 0.000 0.463 199 G N 0.638 109.529 108.800 0.153 0.000 2.719 199 G HA2 0.621 4.581 3.960 0.001 0.000 0.298 199 G HA3 0.621 4.581 3.960 0.001 0.000 0.298 199 G C -1.654 173.481 174.900 0.391 0.000 1.411 199 G CA -0.670 44.578 45.100 0.248 0.000 0.991 199 G HN 0.538 nan 8.290 nan 0.000 0.509 200 T N 0.386 115.158 114.554 0.363 0.000 2.909 200 T HA 0.418 4.768 4.350 0.001 0.000 0.299 200 T C -0.456 174.332 174.700 0.147 0.000 1.073 200 T CA -0.539 61.696 62.100 0.225 0.000 0.999 200 T CB 2.163 71.127 68.868 0.160 0.000 1.098 200 T HN 0.670 nan 8.240 nan 0.000 0.477 201 E N 0.882 121.140 120.200 0.096 0.000 2.765 201 E HA 0.262 4.612 4.350 0.001 0.000 0.256 201 E C 1.351 177.991 176.600 0.066 0.000 0.935 201 E CA 1.986 58.427 56.400 0.068 0.000 0.954 201 E CB -0.468 29.261 29.700 0.047 0.000 0.908 201 E HN 0.938 nan 8.360 nan 0.000 0.500 202 G N 3.411 112.249 108.800 0.062 0.000 2.284 202 G HA2 -0.280 3.680 3.960 0.001 0.000 0.230 202 G HA3 -0.280 3.680 3.960 0.001 0.000 0.230 202 G C -0.091 174.853 174.900 0.073 0.000 1.021 202 G CA 0.329 45.462 45.100 0.055 0.000 0.619 202 G HN 0.807 nan 8.290 nan 0.000 0.510 203 E N -0.582 119.686 120.200 0.114 0.000 2.390 203 E HA 0.631 4.981 4.350 0.001 0.000 0.280 203 E C -0.597 176.124 176.600 0.203 0.000 0.992 203 E CA -0.295 56.193 56.400 0.146 0.000 0.790 203 E CB 1.481 31.274 29.700 0.156 0.000 1.248 203 E HN 0.664 nan 8.360 nan 0.000 0.447 204 T N -0.167 114.473 114.554 0.143 0.000 2.916 204 T HA 0.710 5.060 4.350 0.001 0.000 0.292 204 T C -1.043 173.668 174.700 0.019 0.000 1.055 204 T CA -0.943 61.205 62.100 0.079 0.000 1.009 204 T CB 1.601 70.487 68.868 0.030 0.000 1.118 204 T HN 0.497 nan 8.240 nan 0.000 0.497 205 L N 0.999 122.150 121.223 -0.120 0.000 2.438 205 L HA 0.749 5.089 4.340 0.001 0.000 0.270 205 L C -1.037 175.828 176.870 -0.008 0.000 0.972 205 L CA -0.035 54.752 54.840 -0.089 0.000 0.831 205 L CB 2.337 44.252 42.059 -0.241 0.000 1.273 205 L HN 0.996 nan 8.230 nan 0.000 0.405 206 T N 5.914 120.483 114.554 0.025 0.000 2.848 206 T HA 0.679 5.029 4.350 0.001 0.000 0.285 206 T C -0.594 174.155 174.700 0.082 0.000 0.995 206 T CA -0.133 61.985 62.100 0.030 0.000 0.970 206 T CB 1.274 70.144 68.868 0.003 0.000 0.976 206 T HN 0.415 nan 8.240 nan 0.000 0.441 207 I N 2.648 123.288 120.570 0.117 0.000 2.389 207 I HA 0.508 4.679 4.170 0.001 0.000 0.288 207 I C 0.088 176.290 176.117 0.141 0.000 0.999 207 I CA -0.635 60.768 61.300 0.171 0.000 1.129 207 I CB 1.596 39.761 38.000 0.275 0.000 1.288 207 I HN 0.310 nan 8.210 nan 0.000 0.444 208 R N 5.531 126.116 120.500 0.142 0.000 2.480 208 R HA 0.427 4.768 4.340 0.001 0.000 0.306 208 R C -1.220 175.191 176.300 0.186 0.000 0.958 208 R CA -0.584 55.596 56.100 0.133 0.000 0.861 208 R CB 1.129 31.480 30.300 0.085 0.000 1.171 208 R HN 0.681 nan 8.270 nan 0.000 0.445 209 H N 3.810 122.925 119.070 0.076 0.000 2.489 209 H HA 0.304 4.861 4.556 0.001 0.000 0.343 209 H C -1.437 173.922 175.328 0.052 0.000 1.086 209 H CA -0.663 55.420 56.048 0.058 0.000 1.198 209 H CB 1.677 31.462 29.762 0.039 0.000 1.490 209 H HN 0.640 nan 8.280 nan 0.000 0.504 210 D N 3.374 123.469 120.400 -0.508 0.000 2.492 210 D HA 0.053 4.694 4.640 0.001 0.000 0.248 210 D C -0.710 175.181 176.300 -0.680 0.000 1.101 210 D CA -0.361 53.390 54.000 -0.415 0.000 0.840 210 D CB 2.262 43.059 40.800 -0.005 0.000 1.209 210 D HN 0.379 nan 8.370 nan 0.000 0.524 211 S N 2.491 117.776 115.700 -0.692 0.000 2.420 211 S HA 0.288 4.758 4.470 0.001 0.000 0.313 211 S C 0.922 175.340 174.600 -0.304 0.000 1.079 211 S CA -0.560 57.408 58.200 -0.387 0.000 1.104 211 S CB 0.239 63.314 63.200 -0.208 0.000 0.969 211 S HN 0.359 nan 8.310 nan 0.000 0.471 212 L N 3.111 124.235 121.223 -0.164 0.000 2.513 212 L HA 0.440 4.781 4.340 0.001 0.000 0.222 212 L C 0.847 177.681 176.870 -0.061 0.000 1.096 212 L CA 0.172 54.963 54.840 -0.081 0.000 0.857 212 L CB 0.045 42.082 42.059 -0.036 0.000 1.026 212 L HN 0.494 nan 8.230 nan 0.000 0.469 213 D N -0.881 119.475 120.400 -0.073 0.000 2.340 213 D HA 0.257 4.897 4.640 0.001 0.000 0.243 213 D C 0.475 176.742 176.300 -0.056 0.000 0.988 213 D CA -0.506 53.453 54.000 -0.068 0.000 0.959 213 D CB 2.057 42.802 40.800 -0.093 0.000 1.226 213 D HN -0.245 nan 8.370 nan 0.000 0.509 214 R N -0.577 119.894 120.500 -0.047 0.000 2.275 214 R HA 0.041 4.382 4.340 0.001 0.000 0.199 214 R C 1.287 177.569 176.300 -0.030 0.000 0.989 214 R CA 0.626 56.729 56.100 0.005 0.000 1.016 214 R CB -0.373 29.935 30.300 0.014 0.000 0.918 214 R HN 0.404 nan 8.270 nan 0.000 0.473 215 T N -2.580 111.842 114.554 -0.220 0.000 3.258 215 T HA 0.110 4.460 4.350 0.001 0.000 0.263 215 T C 1.275 175.551 174.700 -0.706 0.000 0.983 215 T CA 0.186 61.913 62.100 -0.622 0.000 0.907 215 T CB 0.098 68.710 68.868 -0.426 0.000 1.096 215 T HN 0.082 nan 8.240 nan 0.000 0.556 216 S N 2.044 117.519 115.700 -0.375 0.000 2.368 216 S HA -0.163 4.308 4.470 0.001 0.000 0.225 216 S C 1.765 176.291 174.600 -0.125 0.000 1.030 216 S CA 0.961 59.066 58.200 -0.159 0.000 0.999 216 S CB -1.291 61.925 63.200 0.027 0.000 0.844 216 S HN 0.749 nan 8.310 nan 0.000 0.459 217 F N 2.212 122.213 119.950 0.084 0.000 2.236 217 F HA -0.017 4.510 4.527 0.001 0.000 0.302 217 F C 1.940 177.785 175.800 0.075 0.000 1.073 217 F CA 0.478 58.557 58.000 0.131 0.000 1.336 217 F CB -1.272 37.810 39.000 0.137 0.000 1.040 217 F HN 0.036 nan 8.300 nan 0.000 0.507 218 V N 2.034 121.730 119.914 -0.363 0.000 2.231 218 V HA -0.281 3.839 4.120 0.001 0.000 0.250 218 V C 0.073 176.171 176.094 0.006 0.000 1.058 218 V CA 2.733 64.935 62.300 -0.163 0.000 1.022 218 V CB -1.868 29.774 31.823 -0.302 0.000 0.640 218 V HN 0.274 nan 8.190 nan 0.000 0.445 219 P HA -0.068 nan 4.420 nan 0.000 0.222 219 P C 1.497 178.853 177.300 0.093 0.000 1.147 219 P CA 1.651 64.772 63.100 0.035 0.000 0.790 219 P CB -0.265 31.447 31.700 0.021 0.000 0.780 220 G N -0.516 108.382 108.800 0.164 0.000 2.411 220 G HA2 -0.134 3.826 3.960 0.001 0.000 0.213 220 G HA3 -0.134 3.826 3.960 0.001 0.000 0.213 220 G C 1.573 176.687 174.900 0.356 0.000 1.166 220 G CA 0.265 45.518 45.100 0.255 0.000 0.802 220 G HN 0.100 nan 8.290 nan 0.000 0.533 221 V N 1.274 121.377 119.914 0.315 0.000 2.332 221 V HA -0.173 3.947 4.120 0.001 0.000 0.248 221 V C 2.912 179.066 176.094 0.100 0.000 1.055 221 V CA 1.464 63.822 62.300 0.096 0.000 1.038 221 V CB -0.489 31.295 31.823 -0.065 0.000 0.651 221 V HN 0.317 nan 8.190 nan 0.000 0.450 222 L N -0.941 120.336 121.223 0.090 0.000 2.046 222 L HA -0.184 4.156 4.340 0.001 0.000 0.208 222 L C 2.482 179.396 176.870 0.072 0.000 1.077 222 L CA 1.296 56.174 54.840 0.064 0.000 0.747 222 L CB -0.591 41.494 42.059 0.043 0.000 0.896 222 L HN 0.363 nan 8.230 nan 0.000 0.432 223 L N 0.305 121.583 121.223 0.090 0.000 2.017 223 L HA -0.142 4.198 4.340 0.001 0.000 0.208 223 L C 2.646 179.569 176.870 0.088 0.000 1.073 223 L CA 2.096 56.982 54.840 0.078 0.000 0.745 223 L CB -0.903 41.202 42.059 0.076 0.000 0.894 223 L HN 0.139 nan 8.230 nan 0.000 0.432 224 A N -0.994 121.914 122.820 0.146 0.000 1.883 224 A HA -0.178 4.143 4.320 0.001 0.000 0.217 224 A C 2.307 179.950 177.584 0.098 0.000 1.186 224 A CA 2.209 54.340 52.037 0.157 0.000 0.624 224 A CB -1.239 17.952 19.000 0.319 0.000 0.822 224 A HN 0.312 nan 8.150 nan 0.000 0.444 225 V N 0.124 120.092 119.914 0.089 0.000 2.252 225 V HA -0.327 3.793 4.120 0.001 0.000 0.249 225 V C 2.699 178.822 176.094 0.048 0.000 1.056 225 V CA 2.472 64.811 62.300 0.066 0.000 1.022 225 V CB -0.824 31.035 31.823 0.059 0.000 0.641 225 V HN 0.553 nan 8.190 nan 0.000 0.445 226 R N -0.394 120.132 120.500 0.043 0.000 2.096 226 R HA -0.074 4.266 4.340 0.001 0.000 0.235 226 R C 2.252 178.561 176.300 0.014 0.000 1.127 226 R CA 1.066 57.184 56.100 0.030 0.000 0.968 226 R CB -0.221 30.097 30.300 0.030 0.000 0.861 226 R HN 0.398 nan 8.270 nan 0.000 0.440 227 R N 0.269 120.776 120.500 0.011 0.000 2.334 227 R HA 0.139 4.480 4.340 0.001 0.000 0.212 227 R C 1.969 178.245 176.300 -0.040 0.000 0.897 227 R CA 0.098 56.193 56.100 -0.009 0.000 1.056 227 R CB -0.073 30.226 30.300 -0.001 0.000 1.046 227 R HN 0.286 nan 8.270 nan 0.000 0.513 228 I N 1.203 121.747 120.570 -0.045 0.000 2.423 228 I HA -0.217 3.954 4.170 0.001 0.000 0.254 228 I C 1.636 177.624 176.117 -0.216 0.000 1.151 228 I CA 1.148 62.394 61.300 -0.091 0.000 1.421 228 I CB 0.042 38.013 38.000 -0.049 0.000 1.079 228 I HN 0.049 nan 8.210 nan 0.000 0.431 229 A N -0.023 122.637 122.820 -0.267 0.000 2.167 229 A HA -0.106 4.215 4.320 0.001 0.000 0.214 229 A C 1.950 179.429 177.584 -0.175 0.000 1.151 229 A CA 0.656 52.468 52.037 -0.375 0.000 0.735 229 A CB -0.395 18.430 19.000 -0.291 0.000 0.802 229 A HN 0.528 nan 8.150 nan 0.000 0.467 230 E N 0.268 120.403 120.200 -0.110 0.000 2.153 230 E HA -0.141 4.209 4.350 0.001 0.000 0.194 230 E C 0.437 177.000 176.600 -0.060 0.000 0.988 230 E CA 0.795 57.157 56.400 -0.063 0.000 0.811 230 E CB -0.059 29.616 29.700 -0.042 0.000 0.746 230 E HN 0.724 nan 8.360 nan 0.000 0.466 231 R N 1.271 121.725 120.500 -0.078 0.000 2.337 231 R HA 0.395 4.736 4.340 0.001 0.000 0.319 231 R C -2.904 173.354 176.300 -0.070 0.000 0.954 231 R CA -2.262 53.799 56.100 -0.065 0.000 0.840 231 R CB 0.921 31.184 30.300 -0.060 0.000 1.164 231 R HN -0.216 nan 8.270 nan 0.000 0.472 232 P HA 0.192 nan 4.420 nan 0.000 0.274 232 P C 0.555 177.842 177.300 -0.023 0.000 1.246 232 P CA 0.607 63.693 63.100 -0.024 0.000 0.795 232 P CB 0.881 32.579 31.700 -0.003 0.000 1.006 233 G N 0.065 108.864 108.800 -0.003 0.000 2.593 233 G HA2 -0.178 3.783 3.960 0.001 0.000 0.237 233 G HA3 -0.178 3.783 3.960 0.001 0.000 0.237 233 G C -1.260 173.614 174.900 -0.044 0.000 1.312 233 G CA -0.299 44.792 45.100 -0.014 0.000 0.896 233 G HN 0.709 nan 8.290 nan 0.000 0.574 234 L N 0.647 121.821 121.223 -0.082 0.000 2.307 234 L HA 0.776 5.116 4.340 0.001 0.000 0.282 234 L C 0.493 177.260 176.870 -0.171 0.000 1.051 234 L CA 0.131 54.884 54.840 -0.146 0.000 0.804 234 L CB 1.566 43.497 42.059 -0.213 0.000 1.197 234 L HN 0.827 nan 8.230 nan 0.000 0.431 235 T N 4.472 118.914 114.554 -0.185 0.000 2.841 235 T HA 0.552 4.903 4.350 0.001 0.000 0.285 235 T C -0.825 173.731 174.700 -0.239 0.000 0.991 235 T CA -0.427 61.565 62.100 -0.180 0.000 0.966 235 T CB 1.531 70.325 68.868 -0.124 0.000 0.962 235 T HN 0.337 nan 8.240 nan 0.000 0.438 236 V N 2.976 122.740 119.914 -0.249 0.000 2.370 236 V HA 0.819 4.939 4.120 0.001 0.000 0.283 236 V C 0.633 176.637 176.094 -0.151 0.000 1.023 236 V CA -0.099 62.054 62.300 -0.245 0.000 0.857 236 V CB 0.594 32.251 31.823 -0.276 0.000 0.985 236 V HN 1.317 nan 8.190 nan 0.000 0.443 237 G N 3.656 112.358 108.800 -0.163 0.000 2.785 237 G HA2 -0.075 3.886 3.960 0.001 0.000 0.686 237 G HA3 -0.075 3.886 3.960 0.001 0.000 0.686 237 G C -0.222 174.555 174.900 -0.205 0.000 1.155 237 G CA -0.152 44.841 45.100 -0.179 0.000 0.760 237 G HN 0.857 nan 8.290 nan 0.000 0.624 238 L N 1.377 122.436 121.223 -0.272 0.000 2.313 238 L HA 0.162 4.502 4.340 0.001 0.000 0.214 238 L C 2.590 179.362 176.870 -0.164 0.000 1.119 238 L CA 2.466 57.167 54.840 -0.231 0.000 0.809 238 L CB -0.335 41.544 42.059 -0.300 0.000 0.933 238 L HN 0.985 nan 8.230 nan 0.000 0.449 239 E N 0.789 120.888 120.200 -0.168 0.000 2.082 239 E HA -0.265 4.086 4.350 0.001 0.000 0.215 239 E C -0.549 175.948 176.600 -0.172 0.000 1.048 239 E CA 2.731 59.026 56.400 -0.175 0.000 0.869 239 E CB -1.717 27.899 29.700 -0.140 0.000 0.773 239 E HN 0.333 nan 8.360 nan 0.000 0.466 240 P HA -0.126 nan 4.420 nan 0.000 0.218 240 P C 1.071 178.300 177.300 -0.119 0.000 1.148 240 P CA 1.483 64.508 63.100 -0.125 0.000 0.822 240 P CB -0.152 31.488 31.700 -0.099 0.000 0.784 241 L N -1.872 119.291 121.223 -0.099 0.000 2.551 241 L HA -0.017 4.323 4.340 0.001 0.000 0.228 241 L C 1.936 178.762 176.870 -0.073 0.000 1.153 241 L CA 0.689 55.486 54.840 -0.071 0.000 0.851 241 L CB -0.889 41.148 42.059 -0.038 0.000 0.959 241 L HN 0.042 nan 8.230 nan 0.000 0.451 242 L N -0.386 120.772 121.223 -0.108 0.000 2.478 242 L HA -0.028 4.313 4.340 0.001 0.000 0.223 242 L C 0.077 176.873 176.870 -0.123 0.000 1.140 242 L CA 0.294 55.070 54.840 -0.108 0.000 0.842 242 L CB -0.499 41.472 42.059 -0.147 0.000 0.953 242 L HN 0.262 nan 8.230 nan 0.000 0.452 243 D N 0.576 120.877 120.400 -0.166 0.000 2.699 243 D HA -0.163 4.478 4.640 0.001 0.000 0.239 243 D C -0.359 175.681 176.300 -0.433 0.000 1.136 243 D CA 0.395 54.241 54.000 -0.257 0.000 0.668 243 D CB -0.863 39.860 40.800 -0.128 0.000 1.060 243 D HN 0.161 nan 8.370 nan 0.000 0.429 244 L N 0.870 121.879 121.223 -0.358 0.000 2.360 244 L HA 0.383 4.724 4.340 0.001 0.000 0.276 244 L C 1.022 177.699 176.870 -0.322 0.000 1.121 244 L CA -0.064 54.609 54.840 -0.278 0.000 0.845 244 L CB 0.686 42.601 42.059 -0.240 0.000 1.143 244 L HN 0.210 nan 8.230 nan 0.000 0.452 245 H N 0.000 119.089 119.070 0.032 0.000 2.539 245 H HA 0.000 4.556 4.556 0.000 0.000 0.296 245 H CA 0.000 56.070 56.048 0.036 0.000 1.023 245 H CB 0.000 29.776 29.762 0.024 0.000 1.292 245 H HN 0.000 nan 8.280 nan 0.000 0.496