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 3eee_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKGTIVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNIKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VHLQLTKMIK GATPARLIAK PVAKDAIEME YVSKRKMYDY FLGLIEGSSK DATA SEQUENCE FFKEEISVEE VERGEKDGFS RLKVRIKFKN PVFEYKKN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.367 55.300 0.112 0.000 0.988 1 M CB 0.000 32.701 32.600 0.169 0.000 1.302 2 K N 1.993 122.423 120.400 0.050 0.000 2.491 2 K HA 0.360 4.679 4.320 -0.002 0.000 0.279 2 K C 1.179 177.780 176.600 0.001 0.000 1.026 2 K CA 1.568 57.879 56.287 0.040 0.000 1.070 2 K CB 0.340 32.883 32.500 0.073 0.000 0.887 2 K HN 0.748 nan 8.250 nan 0.000 0.481 3 G N 2.331 111.142 108.800 0.017 0.000 2.446 3 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.217 3 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.217 3 G C 1.300 176.205 174.900 0.008 0.000 1.168 3 G CA 1.461 46.563 45.100 0.004 0.000 0.771 3 G HN 0.829 nan 8.290 nan 0.000 0.551 4 T N 0.141 114.730 114.554 0.057 0.000 2.665 4 T HA -0.209 4.139 4.350 -0.002 0.000 0.268 4 T C 2.361 177.148 174.700 0.145 0.000 1.035 4 T CA 1.438 63.628 62.100 0.151 0.000 1.151 4 T CB -0.325 68.683 68.868 0.234 0.000 0.862 4 T HN 0.125 nan 8.240 nan 0.000 0.438 5 I N 1.229 121.810 120.570 0.019 0.000 2.226 5 I HA -0.080 4.088 4.170 -0.002 0.000 0.245 5 I C 2.518 178.166 176.117 -0.781 0.000 1.100 5 I CA 0.876 62.013 61.300 -0.271 0.000 1.374 5 I CB -0.402 37.444 38.000 -0.256 0.000 1.057 5 I HN 0.144 nan 8.210 nan 0.000 0.413 6 V N 0.979 120.522 119.914 -0.619 0.000 2.392 6 V HA -0.244 3.875 4.120 -0.002 0.000 0.249 6 V C 2.568 178.629 176.094 -0.055 0.000 1.059 6 V CA 1.937 64.004 62.300 -0.389 0.000 1.051 6 V CB -1.787 30.034 31.823 -0.002 0.000 0.658 6 V HN 0.621 nan 8.190 nan 0.000 0.455 7 G N 0.279 109.068 108.800 -0.019 0.000 2.440 7 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.218 7 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.218 7 G C 1.796 176.740 174.900 0.073 0.000 1.154 7 G CA 1.772 46.914 45.100 0.070 0.000 0.767 7 G HN 0.587 nan 8.290 nan 0.000 0.552 8 T N -2.688 111.866 114.554 0.001 0.000 2.867 8 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 8 T C 2.014 176.814 174.700 0.167 0.000 1.057 8 T CA 1.223 63.323 62.100 0.001 0.000 1.136 8 T CB -0.325 68.433 68.868 -0.183 0.000 0.874 8 T HN 0.344 nan 8.240 nan 0.000 0.466 9 W N 1.422 122.788 121.300 0.111 0.000 2.358 9 W HA 0.245 4.904 4.660 -0.002 0.000 0.303 9 W C 2.255 178.799 176.519 0.042 0.000 1.208 9 W CA -0.728 56.695 57.345 0.129 0.000 1.274 9 W CB -1.311 28.310 29.460 0.269 0.000 1.138 9 W HN 0.315 nan 8.180 nan 0.000 0.515 10 I N 0.415 121.156 120.570 0.285 0.000 2.163 10 I HA -0.329 3.840 4.170 -0.002 0.000 0.243 10 I C 2.662 178.831 176.117 0.087 0.000 1.085 10 I CA 1.580 62.972 61.300 0.153 0.000 1.347 10 I CB -0.609 37.503 38.000 0.185 0.000 1.044 10 I HN -0.112 nan 8.210 nan 0.000 0.408 11 K N 0.416 120.870 120.400 0.089 0.000 2.057 11 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 11 K C 2.087 178.698 176.600 0.018 0.000 1.049 11 K CA 1.888 58.203 56.287 0.047 0.000 0.931 11 K CB -0.132 32.394 32.500 0.043 0.000 0.714 11 K HN 0.267 nan 8.250 nan 0.000 0.440 12 T N 2.012 116.589 114.554 0.037 0.000 2.788 12 T HA -0.075 4.274 4.350 -0.002 0.000 0.268 12 T C 1.839 176.496 174.700 -0.072 0.000 1.044 12 T CA 0.969 63.066 62.100 -0.005 0.000 1.139 12 T CB -0.052 68.849 68.868 0.054 0.000 0.867 12 T HN 0.166 nan 8.240 nan 0.000 0.454 13 L N 0.415 121.608 121.223 -0.049 0.000 2.083 13 L HA -0.092 4.247 4.340 -0.002 0.000 0.209 13 L C 2.881 179.720 176.870 -0.052 0.000 1.083 13 L CA 1.354 56.157 54.840 -0.060 0.000 0.752 13 L CB -0.500 41.494 42.059 -0.107 0.000 0.899 13 L HN 0.176 nan 8.230 nan 0.000 0.433 14 R N 0.055 120.532 120.500 -0.037 0.000 2.083 14 R HA -0.166 4.173 4.340 -0.002 0.000 0.237 14 R C 1.889 178.147 176.300 -0.071 0.000 1.137 14 R CA 1.672 57.753 56.100 -0.031 0.000 0.951 14 R CB -0.522 29.772 30.300 -0.010 0.000 0.851 14 R HN 0.364 nan 8.270 nan 0.000 0.434 15 D N 0.633 120.977 120.400 -0.093 0.000 2.178 15 D HA -0.119 4.520 4.640 -0.002 0.000 0.201 15 D C 1.942 178.123 176.300 -0.198 0.000 0.980 15 D CA 1.041 54.972 54.000 -0.114 0.000 0.842 15 D CB -0.024 40.718 40.800 -0.097 0.000 0.948 15 D HN 0.211 nan 8.370 nan 0.000 0.472 16 L N -1.273 119.741 121.223 -0.349 0.000 2.168 16 L HA -0.063 4.276 4.340 -0.002 0.000 0.203 16 L C 1.201 177.645 176.870 -0.709 0.000 1.078 16 L CA 0.782 55.203 54.840 -0.698 0.000 0.780 16 L CB 0.092 41.394 42.059 -1.261 0.000 0.939 16 L HN 0.038 nan 8.230 nan 0.000 0.451 17 Y N -1.006 119.254 120.300 -0.067 0.000 2.563 17 Y HA 0.507 5.056 4.550 -0.002 0.000 0.250 17 Y C 0.875 176.739 175.900 -0.059 0.000 1.126 17 Y CA -0.169 57.889 58.100 -0.070 0.000 1.231 17 Y CB 0.493 38.893 38.460 -0.100 0.000 1.288 17 Y HN 0.057 nan 8.280 nan 0.000 0.537 18 G N 0.778 109.601 108.800 0.039 0.000 2.629 18 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.686 18 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.686 18 G C 0.058 174.967 174.900 0.015 0.000 1.232 18 G CA -0.301 44.811 45.100 0.019 0.000 0.803 18 G HN 0.084 nan 8.290 nan 0.000 0.638 19 N N 0.169 118.872 118.700 0.006 0.000 2.216 19 N HA -0.064 4.675 4.740 -0.002 0.000 0.183 19 N C 1.589 177.102 175.510 0.004 0.000 1.017 19 N CA 1.560 54.614 53.050 0.006 0.000 0.861 19 N CB -0.161 38.330 38.487 0.006 0.000 0.986 19 N HN 0.597 nan 8.380 nan 0.000 0.428 20 D N 0.949 121.350 120.400 0.002 0.000 2.087 20 D HA -0.096 4.543 4.640 -0.002 0.000 0.192 20 D C 2.164 178.457 176.300 -0.012 0.000 0.993 20 D CA 0.699 54.697 54.000 -0.003 0.000 0.828 20 D CB -0.507 40.291 40.800 -0.003 0.000 0.968 20 D HN -0.049 nan 8.370 nan 0.000 0.448 21 V N 0.543 120.449 119.914 -0.014 0.000 2.324 21 V HA -0.233 3.886 4.120 -0.002 0.000 0.250 21 V C 2.569 178.633 176.094 -0.050 0.000 1.060 21 V CA 1.236 63.515 62.300 -0.036 0.000 1.042 21 V CB -0.482 31.319 31.823 -0.037 0.000 0.650 21 V HN 0.069 nan 8.190 nan 0.000 0.450 22 V N -0.043 119.852 119.914 -0.032 0.000 2.283 22 V HA -0.215 3.904 4.120 -0.002 0.000 0.243 22 V C 2.287 178.366 176.094 -0.026 0.000 1.039 22 V CA 2.081 64.356 62.300 -0.042 0.000 1.016 22 V CB -0.782 31.030 31.823 -0.018 0.000 0.650 22 V HN 0.506 nan 8.190 nan 0.000 0.449 23 D N 0.011 120.409 120.400 -0.003 0.000 2.133 23 D HA -0.242 4.397 4.640 -0.002 0.000 0.192 23 D C 2.162 178.460 176.300 -0.002 0.000 1.001 23 D CA 1.794 55.801 54.000 0.013 0.000 0.844 23 D CB -0.202 40.607 40.800 0.015 0.000 0.944 23 D HN 0.566 nan 8.370 nan 0.000 0.447 24 E N -0.130 120.058 120.200 -0.020 0.000 2.150 24 E HA -0.084 4.264 4.350 -0.002 0.000 0.193 24 E C 1.934 178.501 176.600 -0.055 0.000 0.985 24 E CA 0.775 57.157 56.400 -0.030 0.000 0.814 24 E CB 0.197 29.877 29.700 -0.034 0.000 0.752 24 E HN 0.058 nan 8.360 nan 0.000 0.466 25 S N 0.345 115.997 115.700 -0.079 0.000 2.387 25 S HA -0.103 4.366 4.470 -0.002 0.000 0.226 25 S C 1.718 176.219 174.600 -0.164 0.000 1.026 25 S CA 0.481 58.607 58.200 -0.124 0.000 0.972 25 S CB -0.073 63.035 63.200 -0.153 0.000 0.814 25 S HN 0.145 nan 8.310 nan 0.000 0.477 26 L N 1.864 123.014 121.223 -0.122 0.000 2.046 26 L HA 0.019 4.358 4.340 -0.002 0.000 0.208 26 L C 2.195 179.026 176.870 -0.065 0.000 1.077 26 L CA 1.651 56.417 54.840 -0.123 0.000 0.747 26 L CB -0.674 41.439 42.059 0.090 0.000 0.896 26 L HN 0.173 nan 8.230 nan 0.000 0.432 27 K N -1.188 119.207 120.400 -0.009 0.000 2.211 27 K HA -0.167 4.151 4.320 -0.002 0.000 0.204 27 K C 2.387 178.970 176.600 -0.027 0.000 1.047 27 K CA 1.260 57.553 56.287 0.011 0.000 0.935 27 K CB -0.175 32.333 32.500 0.013 0.000 0.728 27 K HN 0.286 nan 8.250 nan 0.000 0.452 28 S N 0.797 116.452 115.700 -0.076 0.000 2.368 28 S HA -0.102 4.367 4.470 -0.002 0.000 0.225 28 S C 1.830 176.370 174.600 -0.101 0.000 1.030 28 S CA 1.478 59.628 58.200 -0.084 0.000 0.999 28 S CB -0.082 63.056 63.200 -0.102 0.000 0.844 28 S HN 0.218 nan 8.310 nan 0.000 0.459 29 V N -2.035 117.763 119.914 -0.193 0.000 3.649 29 V HA 0.592 4.710 4.120 -0.002 0.000 0.275 29 V C 1.446 177.507 176.094 -0.055 0.000 1.281 29 V CA 0.536 62.711 62.300 -0.209 0.000 1.143 29 V CB -0.751 30.782 31.823 -0.483 0.000 0.892 29 V HN 0.735 nan 8.190 nan 0.000 0.441 30 G N -1.621 107.192 108.800 0.021 0.000 2.159 30 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.227 30 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.227 30 G C -0.388 174.703 174.900 0.318 0.000 0.986 30 G CA -0.118 45.072 45.100 0.150 0.000 0.651 30 G HN 0.471 nan 8.290 nan 0.000 0.523 31 W N 2.485 123.799 121.300 0.023 0.000 2.237 31 W HA 0.556 5.215 4.660 -0.001 0.000 0.335 31 W C 0.921 177.451 176.519 0.018 0.000 1.230 31 W CA -1.317 56.041 57.345 0.023 0.000 1.253 31 W CB 0.442 29.920 29.460 0.029 0.000 1.129 31 W HN 0.345 nan 8.180 nan 0.000 0.590 32 E N 2.646 122.979 120.200 0.221 0.000 2.376 32 E HA 0.021 4.370 4.350 -0.002 0.000 0.266 32 E C -1.879 174.816 176.600 0.157 0.000 1.009 32 E CA -1.215 55.264 56.400 0.133 0.000 0.902 32 E CB 0.771 30.511 29.700 0.067 0.000 0.972 32 E HN 0.088 nan 8.360 nan 0.000 0.439 33 P HA -0.166 nan 4.420 nan 0.000 0.218 33 P C 0.290 177.651 177.300 0.102 0.000 1.146 33 P CA 1.668 64.830 63.100 0.104 0.000 0.813 33 P CB 0.106 31.844 31.700 0.063 0.000 0.778 34 D N -2.389 118.061 120.400 0.082 0.000 2.501 34 D HA 0.020 4.658 4.640 -0.002 0.000 0.226 34 D C 0.395 176.727 176.300 0.053 0.000 1.198 34 D CA -0.522 53.515 54.000 0.062 0.000 0.830 34 D CB -0.709 40.115 40.800 0.039 0.000 1.014 34 D HN 0.017 nan 8.370 nan 0.000 0.496 35 R N 1.116 121.659 120.500 0.072 0.000 2.538 35 R HA 0.182 4.520 4.340 -0.002 0.000 0.282 35 R C -0.294 176.006 176.300 -0.001 0.000 1.009 35 R CA -0.162 55.943 56.100 0.008 0.000 1.063 35 R CB 0.585 30.856 30.300 -0.048 0.000 0.945 35 R HN 0.033 nan 8.270 nan 0.000 0.414 36 V N 4.638 124.533 119.914 -0.031 0.000 2.347 36 V HA 0.367 4.486 4.120 -0.002 0.000 0.280 36 V C 0.296 176.354 176.094 -0.060 0.000 1.021 36 V CA -1.072 61.213 62.300 -0.024 0.000 0.847 36 V CB 1.180 32.996 31.823 -0.012 0.000 0.990 36 V HN 0.502 nan 8.190 nan 0.000 0.444 37 I N 5.218 125.756 120.570 -0.053 0.000 2.396 37 I HA 0.277 4.446 4.170 -0.002 0.000 0.289 37 I C 1.156 177.247 176.117 -0.042 0.000 1.056 37 I CA 0.506 61.760 61.300 -0.076 0.000 1.365 37 I CB 1.149 39.114 38.000 -0.058 0.000 1.407 37 I HN 0.946 nan 8.210 nan 0.000 0.509 38 T N 4.152 118.674 114.554 -0.054 0.000 2.874 38 T HA 0.345 4.693 4.350 -0.002 0.000 0.281 38 T C -1.810 172.872 174.700 -0.031 0.000 0.994 38 T CA -1.642 60.433 62.100 -0.042 0.000 1.015 38 T CB 1.331 70.172 68.868 -0.046 0.000 1.028 38 T HN 0.319 nan 8.240 nan 0.000 0.523 39 P HA 0.098 nan 4.420 nan 0.000 0.225 39 P C 1.253 178.546 177.300 -0.012 0.000 1.148 39 P CA 0.611 63.697 63.100 -0.023 0.000 0.779 39 P CB -0.013 31.659 31.700 -0.047 0.000 0.780 40 L N -1.301 119.910 121.223 -0.021 0.000 2.446 40 L HA 0.049 4.388 4.340 -0.002 0.000 0.219 40 L C 0.983 177.843 176.870 -0.016 0.000 1.116 40 L CA 0.452 55.283 54.840 -0.016 0.000 0.844 40 L CB -0.136 41.910 42.059 -0.021 0.000 0.970 40 L HN 0.001 nan 8.230 nan 0.000 0.457 41 E N -0.176 120.010 120.200 -0.024 0.000 2.277 41 E HA 0.184 4.533 4.350 -0.002 0.000 0.274 41 E C -0.996 175.597 176.600 -0.011 0.000 1.022 41 E CA -0.411 55.969 56.400 -0.032 0.000 0.853 41 E CB 1.455 31.115 29.700 -0.068 0.000 1.086 41 E HN -0.069 nan 8.360 nan 0.000 0.397 42 D N 1.179 121.578 120.400 -0.002 0.000 2.252 42 D HA 0.421 5.060 4.640 -0.002 0.000 0.245 42 D C -1.316 175.007 176.300 0.039 0.000 1.009 42 D CA -0.525 53.490 54.000 0.025 0.000 0.870 42 D CB 1.140 41.960 40.800 0.033 0.000 1.251 42 D HN 0.127 nan 8.370 nan 0.000 0.460 43 I N 1.792 122.413 120.570 0.086 0.000 2.433 43 I HA 0.172 4.341 4.170 -0.002 0.000 0.292 43 I C 0.050 176.276 176.117 0.183 0.000 1.001 43 I CA -0.758 60.641 61.300 0.164 0.000 1.119 43 I CB 1.675 39.837 38.000 0.270 0.000 1.289 43 I HN 0.265 nan 8.210 nan 0.000 0.438 44 D N 4.841 125.360 120.400 0.198 0.000 2.487 44 D HA -0.081 4.557 4.640 -0.002 0.000 0.243 44 D C 0.511 176.914 176.300 0.171 0.000 1.154 44 D CA 0.283 54.379 54.000 0.160 0.000 0.876 44 D CB 1.031 41.922 40.800 0.150 0.000 1.161 44 D HN 0.471 nan 8.370 nan 0.000 0.478 45 D N 2.901 123.378 120.400 0.128 0.000 2.149 45 D HA -0.192 4.447 4.640 -0.002 0.000 0.198 45 D C 1.306 177.673 176.300 0.111 0.000 0.990 45 D CA 1.072 55.145 54.000 0.123 0.000 0.839 45 D CB 0.002 40.843 40.800 0.069 0.000 0.948 45 D HN 0.572 nan 8.370 nan 0.000 0.460 46 D N 0.127 120.578 120.400 0.086 0.000 2.219 46 D HA -0.095 4.544 4.640 -0.002 0.000 0.205 46 D C 1.746 178.089 176.300 0.073 0.000 0.970 46 D CA 0.753 54.793 54.000 0.066 0.000 0.851 46 D CB 0.161 40.989 40.800 0.048 0.000 0.943 46 D HN 0.227 nan 8.370 nan 0.000 0.488 47 E N -0.601 119.659 120.200 0.100 0.000 2.072 47 E HA -0.115 4.234 4.350 -0.002 0.000 0.191 47 E C 2.236 178.860 176.600 0.040 0.000 0.985 47 E CA 0.660 57.094 56.400 0.057 0.000 0.801 47 E CB 0.200 29.996 29.700 0.160 0.000 0.750 47 E HN 0.169 nan 8.360 nan 0.000 0.452 48 V N 1.259 121.275 119.914 0.170 0.000 2.261 48 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 48 V C 2.443 178.693 176.094 0.259 0.000 1.047 48 V CA 1.846 64.311 62.300 0.276 0.000 1.015 48 V CB -0.554 31.500 31.823 0.385 0.000 0.642 48 V HN 0.230 nan 8.190 nan 0.000 0.446 49 R N -0.211 120.396 120.500 0.178 0.000 2.112 49 R HA -0.262 4.077 4.340 -0.002 0.000 0.242 49 R C 2.550 178.931 176.300 0.135 0.000 1.137 49 R CA 2.319 58.511 56.100 0.153 0.000 0.944 49 R CB -0.241 30.111 30.300 0.087 0.000 0.857 49 R HN 0.392 nan 8.270 nan 0.000 0.435 50 R N -0.055 120.487 120.500 0.069 0.000 2.081 50 R HA -0.055 4.284 4.340 -0.002 0.000 0.235 50 R C 2.333 178.620 176.300 -0.022 0.000 1.131 50 R CA 1.598 57.704 56.100 0.009 0.000 0.960 50 R CB -0.249 30.030 30.300 -0.034 0.000 0.856 50 R HN 0.294 nan 8.270 nan 0.000 0.436 51 I N -0.425 120.123 120.570 -0.037 0.000 2.127 51 I HA -0.310 3.858 4.170 -0.002 0.000 0.241 51 I C 1.726 177.799 176.117 -0.073 0.000 1.075 51 I CA 1.519 62.758 61.300 -0.102 0.000 1.334 51 I CB -0.259 37.658 38.000 -0.137 0.000 1.040 51 I HN 0.124 nan 8.210 nan 0.000 0.405 52 F N 0.683 120.541 119.950 -0.153 0.000 2.171 52 F HA -0.231 4.295 4.527 -0.002 0.000 0.300 52 F C 2.600 178.300 175.800 -0.166 0.000 1.090 52 F CA 1.247 59.111 58.000 -0.226 0.000 1.293 52 F CB -0.436 38.372 39.000 -0.320 0.000 1.013 52 F HN 0.024 nan 8.300 nan 0.000 0.486 53 A N -0.467 122.402 122.820 0.081 0.000 1.972 53 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 53 A C 2.037 179.594 177.584 -0.045 0.000 1.169 53 A CA 1.781 53.830 52.037 0.021 0.000 0.635 53 A CB -0.530 18.489 19.000 0.032 0.000 0.810 53 A HN 0.233 nan 8.150 nan 0.000 0.446 54 K N -0.279 120.079 120.400 -0.072 0.000 2.103 54 K HA -0.008 4.310 4.320 -0.002 0.000 0.204 54 K C 1.643 178.160 176.600 -0.138 0.000 1.052 54 K CA 1.516 57.745 56.287 -0.097 0.000 0.945 54 K CB -0.448 31.988 32.500 -0.105 0.000 0.722 54 K HN 0.200 nan 8.250 nan 0.000 0.443 55 V N 0.251 120.047 119.914 -0.197 0.000 2.427 55 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 55 V C 2.319 178.236 176.094 -0.294 0.000 1.051 55 V CA 1.925 64.058 62.300 -0.277 0.000 1.048 55 V CB -0.526 31.055 31.823 -0.402 0.000 0.666 55 V HN 0.461 nan 8.190 nan 0.000 0.456 56 S N -0.369 115.194 115.700 -0.229 0.000 2.356 56 S HA -0.282 4.186 4.470 -0.002 0.000 0.223 56 S C 2.099 176.617 174.600 -0.137 0.000 1.032 56 S CA 2.076 60.167 58.200 -0.182 0.000 1.005 56 S CB -0.290 62.854 63.200 -0.093 0.000 0.867 56 S HN 0.708 nan 8.310 nan 0.000 0.449 57 E N 0.210 120.348 120.200 -0.104 0.000 2.085 57 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 57 E C 1.929 178.477 176.600 -0.086 0.000 0.994 57 E CA 1.239 57.592 56.400 -0.077 0.000 0.801 57 E CB -0.037 29.626 29.700 -0.061 0.000 0.743 57 E HN 0.529 nan 8.360 nan 0.000 0.453 58 K N -0.786 119.547 120.400 -0.110 0.000 2.314 58 K HA -0.008 4.310 4.320 -0.002 0.000 0.198 58 K C 2.035 178.569 176.600 -0.110 0.000 1.045 58 K CA 1.339 57.567 56.287 -0.099 0.000 0.988 58 K CB 0.326 32.768 32.500 -0.097 0.000 0.783 58 K HN 0.208 nan 8.250 nan 0.000 0.484 59 T N -3.434 111.021 114.554 -0.164 0.000 3.037 59 T HA 0.177 4.526 4.350 -0.002 0.000 0.251 59 T C 1.505 176.132 174.700 -0.122 0.000 1.079 59 T CA 0.473 62.470 62.100 -0.170 0.000 1.067 59 T CB 0.548 69.207 68.868 -0.349 0.000 0.948 59 T HN 0.268 nan 8.240 nan 0.000 0.496 60 G N 1.639 110.372 108.800 -0.111 0.000 2.179 60 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.260 60 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.260 60 G C -0.008 174.847 174.900 -0.074 0.000 0.977 60 G CA -0.036 45.020 45.100 -0.073 0.000 0.641 60 G HN 0.559 nan 8.290 nan 0.000 0.533 61 K N 1.107 121.434 120.400 -0.123 0.000 2.227 61 K HA 0.236 4.554 4.320 -0.002 0.000 0.280 61 K C 0.411 176.964 176.600 -0.078 0.000 1.041 61 K CA -0.851 55.375 56.287 -0.103 0.000 0.905 61 K CB 0.824 33.221 32.500 -0.172 0.000 1.068 61 K HN 0.257 nan 8.250 nan 0.000 0.470 62 N N 2.154 120.842 118.700 -0.021 0.000 2.292 62 N HA -0.120 4.619 4.740 -0.002 0.000 0.258 62 N C 1.160 176.688 175.510 0.029 0.000 1.261 62 N CA 0.258 53.316 53.050 0.014 0.000 0.845 62 N CB 0.836 39.347 38.487 0.041 0.000 1.064 62 N HN 0.306 nan 8.380 nan 0.000 0.471 63 V N 4.565 124.510 119.914 0.052 0.000 2.568 63 V HA -0.263 3.856 4.120 -0.002 0.000 0.253 63 V C 1.720 177.947 176.094 0.221 0.000 1.072 63 V CA 1.757 64.119 62.300 0.103 0.000 1.084 63 V CB -0.406 31.510 31.823 0.155 0.000 0.676 63 V HN 0.632 nan 8.190 nan 0.000 0.469 64 N N 0.923 119.747 118.700 0.207 0.000 2.069 64 N HA -0.202 4.537 4.740 -0.002 0.000 0.191 64 N C 1.777 177.424 175.510 0.228 0.000 1.031 64 N CA 2.054 55.248 53.050 0.240 0.000 0.852 64 N CB -0.440 38.146 38.487 0.166 0.000 1.018 64 N HN 0.871 nan 8.380 nan 0.000 0.423 65 E N 0.505 120.797 120.200 0.154 0.000 2.208 65 E HA -0.046 4.303 4.350 -0.002 0.000 0.193 65 E C 1.888 178.585 176.600 0.161 0.000 0.988 65 E CA 0.588 57.071 56.400 0.139 0.000 0.828 65 E CB -0.334 29.424 29.700 0.097 0.000 0.763 65 E HN 0.325 nan 8.360 nan 0.000 0.478 66 I N 0.149 120.800 120.570 0.134 0.000 2.202 66 I HA -0.192 3.977 4.170 -0.002 0.000 0.242 66 I C 2.051 178.259 176.117 0.152 0.000 1.091 66 I CA 1.309 62.679 61.300 0.116 0.000 1.368 66 I CB -0.365 37.602 38.000 -0.055 0.000 1.058 66 I HN 0.173 nan 8.210 nan 0.000 0.410 67 W N 0.964 122.375 121.300 0.185 0.000 2.363 67 W HA -0.226 4.432 4.660 -0.002 0.000 0.296 67 W C 2.863 179.468 176.519 0.143 0.000 1.212 67 W CA 0.736 58.149 57.345 0.113 0.000 1.260 67 W CB -0.170 29.288 29.460 -0.003 0.000 1.131 67 W HN 0.014 nan 8.180 nan 0.000 0.530 68 R N 1.045 121.760 120.500 0.358 0.000 2.080 68 R HA -0.214 4.125 4.340 -0.002 0.000 0.236 68 R C 1.969 178.380 176.300 0.184 0.000 1.137 68 R CA 2.188 58.428 56.100 0.232 0.000 0.943 68 R CB -0.811 29.590 30.300 0.168 0.000 0.846 68 R HN 0.032 nan 8.270 nan 0.000 0.431 69 E N -0.552 119.747 120.200 0.164 0.000 2.106 69 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 69 E C 1.861 178.531 176.600 0.116 0.000 0.984 69 E CA 1.302 57.768 56.400 0.110 0.000 0.806 69 E CB -0.215 29.536 29.700 0.084 0.000 0.750 69 E HN 0.178 nan 8.360 nan 0.000 0.458 70 V N 0.219 120.230 119.914 0.161 0.000 2.332 70 V HA -0.219 3.900 4.120 -0.002 0.000 0.248 70 V C 2.250 178.512 176.094 0.280 0.000 1.055 70 V CA 1.962 64.371 62.300 0.181 0.000 1.038 70 V CB -1.067 30.829 31.823 0.120 0.000 0.651 70 V HN 0.506 nan 8.190 nan 0.000 0.450 71 G N -0.502 108.498 108.800 0.334 0.000 2.421 71 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 71 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 71 G C 1.733 176.688 174.900 0.091 0.000 1.171 71 G CA 0.715 45.919 45.100 0.173 0.000 0.775 71 G HN 0.409 nan 8.290 nan 0.000 0.543 72 R N -0.170 120.382 120.500 0.087 0.000 2.083 72 R HA -0.078 4.261 4.340 -0.002 0.000 0.237 72 R C 2.751 179.088 176.300 0.062 0.000 1.137 72 R CA 1.485 57.623 56.100 0.064 0.000 0.951 72 R CB -0.253 30.078 30.300 0.052 0.000 0.851 72 R HN 0.380 nan 8.270 nan 0.000 0.434 73 Q N -0.055 119.781 119.800 0.059 0.000 2.297 73 Q HA -0.058 4.281 4.340 -0.002 0.000 0.204 73 Q C 1.510 177.502 176.000 -0.013 0.000 0.962 73 Q CA 0.635 56.450 55.803 0.020 0.000 0.879 73 Q CB -0.143 28.602 28.738 0.011 0.000 0.947 73 Q HN 0.281 nan 8.270 nan 0.000 0.462 74 N N 0.987 119.709 118.700 0.036 0.000 2.223 74 N HA -0.097 4.642 4.740 -0.002 0.000 0.185 74 N C 1.653 177.040 175.510 -0.205 0.000 1.016 74 N CA 0.650 53.644 53.050 -0.094 0.000 0.863 74 N CB -0.037 38.545 38.487 0.157 0.000 0.983 74 N HN 0.181 nan 8.380 nan 0.000 0.429 75 I N 1.384 121.984 120.570 0.050 0.000 2.226 75 I HA -0.250 3.918 4.170 -0.002 0.000 0.245 75 I C 2.284 178.318 176.117 -0.138 0.000 1.100 75 I CA 1.055 62.447 61.300 0.153 0.000 1.374 75 I CB -1.057 37.049 38.000 0.178 0.000 1.057 75 I HN 0.272 nan 8.210 nan 0.000 0.413 76 K N 0.852 121.154 120.400 -0.164 0.000 2.032 76 K HA -0.198 4.120 4.320 -0.002 0.000 0.209 76 K C 2.030 178.448 176.600 -0.303 0.000 1.048 76 K CA 2.241 58.403 56.287 -0.209 0.000 0.927 76 K CB -0.104 32.341 32.500 -0.092 0.000 0.712 76 K HN 0.232 nan 8.250 nan 0.000 0.441 77 T N 0.815 115.141 114.554 -0.380 0.000 2.720 77 T HA -0.126 4.223 4.350 -0.002 0.000 0.268 77 T C 1.526 175.839 174.700 -0.645 0.000 1.037 77 T CA 1.580 63.324 62.100 -0.593 0.000 1.144 77 T CB -0.336 68.037 68.868 -0.824 0.000 0.864 77 T HN 0.156 nan 8.240 nan 0.000 0.444 78 F N 2.109 121.881 119.950 -0.297 0.000 2.171 78 F HA -0.073 4.453 4.527 -0.002 0.000 0.300 78 F C 2.876 178.687 175.800 0.019 0.000 1.090 78 F CA 0.875 58.905 58.000 0.049 0.000 1.293 78 F CB -1.191 38.058 39.000 0.415 0.000 1.013 78 F HN 0.218 nan 8.300 nan 0.000 0.486 79 S N -0.427 114.962 115.700 -0.517 0.000 2.423 79 S HA -0.175 4.294 4.470 -0.002 0.000 0.231 79 S C 1.701 176.120 174.600 -0.301 0.000 1.014 79 S CA 1.307 58.833 58.200 -1.123 0.000 0.965 79 S CB -0.560 61.555 63.200 -1.809 0.000 0.785 79 S HN 0.529 nan 8.310 nan 0.000 0.495 80 E N -0.333 119.782 120.200 -0.140 0.000 2.170 80 E HA -0.001 4.348 4.350 -0.002 0.000 0.191 80 E C 1.511 178.223 176.600 0.187 0.000 0.981 80 E CA 0.812 57.227 56.400 0.026 0.000 0.830 80 E CB -0.107 29.613 29.700 0.033 0.000 0.775 80 E HN 0.620 nan 8.360 nan 0.000 0.470 81 W N -0.207 121.021 121.300 -0.119 0.000 2.443 81 W HA 0.084 4.743 4.660 -0.001 0.000 0.296 81 W C 0.420 176.610 176.519 -0.548 0.000 1.202 81 W CA 0.373 57.491 57.345 -0.379 0.000 1.312 81 W CB -0.043 29.146 29.460 -0.451 0.000 1.120 81 W HN -0.095 nan 8.180 nan 0.000 0.536 82 F N -0.357 119.870 119.950 0.462 0.000 2.646 82 F HA 0.298 4.825 4.527 -0.001 0.000 0.336 82 F C -1.783 174.231 175.800 0.357 0.000 1.437 82 F CA -2.460 55.740 58.000 0.333 0.000 1.142 82 F CB 0.525 39.792 39.000 0.444 0.000 1.530 82 F HN -0.299 nan 8.300 nan 0.000 0.591 83 P HA -0.208 nan 4.420 nan 0.000 0.217 83 P C 1.811 179.320 177.300 0.349 0.000 1.148 83 P CA 1.824 65.102 63.100 0.298 0.000 0.828 83 P CB 0.140 31.937 31.700 0.161 0.000 0.783 84 S N -2.329 113.503 115.700 0.220 0.000 2.442 84 S HA -0.189 4.280 4.470 -0.002 0.000 0.236 84 S C 1.888 176.596 174.600 0.179 0.000 1.007 84 S CA 0.844 59.120 58.200 0.127 0.000 0.965 84 S CB -1.742 61.450 63.200 -0.014 0.000 0.773 84 S HN 0.248 nan 8.310 nan 0.000 0.504 85 Y N -0.038 120.458 120.300 0.327 0.000 2.439 85 Y HA 0.137 4.686 4.550 -0.002 0.000 0.292 85 Y C 1.500 177.492 175.900 0.152 0.000 1.130 85 Y CA 0.551 58.758 58.100 0.179 0.000 1.254 85 Y CB -0.109 38.394 38.460 0.071 0.000 1.000 85 Y HN 0.305 nan 8.280 nan 0.000 0.554 86 F N -1.150 119.053 119.950 0.423 0.000 2.602 86 F HA 0.319 4.845 4.527 -0.002 0.000 0.284 86 F C 1.475 177.469 175.800 0.323 0.000 1.111 86 F CA -0.302 57.896 58.000 0.330 0.000 1.405 86 F CB -0.240 38.761 39.000 0.001 0.000 1.121 86 F HN -0.265 nan 8.300 nan 0.000 0.603 87 A N 0.698 123.773 122.820 0.424 0.000 2.524 87 A HA 0.394 4.713 4.320 -0.002 0.000 0.250 87 A C 1.521 179.257 177.584 0.253 0.000 1.078 87 A CA 0.637 52.847 52.037 0.288 0.000 0.761 87 A CB -0.928 18.199 19.000 0.211 0.000 1.012 87 A HN 0.941 nan 8.150 nan 0.000 0.500 88 G N 2.311 111.244 108.800 0.222 0.000 2.166 88 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.260 88 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.260 88 G C 0.386 175.411 174.900 0.210 0.000 0.986 88 G CA 0.914 46.123 45.100 0.181 0.000 0.683 88 G HN 0.938 nan 8.290 nan 0.000 0.527 89 R N -0.419 120.274 120.500 0.322 0.000 2.598 89 R HA 0.621 4.960 4.340 -0.002 0.000 0.279 89 R C 0.368 176.843 176.300 0.292 0.000 0.984 89 R CA -1.028 55.251 56.100 0.298 0.000 0.999 89 R CB 0.789 31.297 30.300 0.347 0.000 1.114 89 R HN 0.073 nan 8.270 nan 0.000 0.493 90 R N 1.362 121.891 120.500 0.049 0.000 2.549 90 R HA 0.110 4.449 4.340 -0.002 0.000 0.267 90 R C 1.171 177.185 176.300 -0.478 0.000 1.045 90 R CA -0.757 55.281 56.100 -0.103 0.000 1.115 90 R CB 0.186 30.413 30.300 -0.122 0.000 1.121 90 R HN 0.450 nan 8.270 nan 0.000 0.543 91 L N 2.336 123.223 121.223 -0.560 0.000 2.081 91 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 91 L C 1.918 178.677 176.870 -0.185 0.000 1.080 91 L CA 1.748 56.235 54.840 -0.588 0.000 0.754 91 L CB -0.599 41.418 42.059 -0.069 0.000 0.893 91 L HN 0.568 nan 8.230 nan 0.000 0.433 92 V N -1.887 117.919 119.914 -0.180 0.000 2.295 92 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 92 V C 2.370 178.448 176.094 -0.026 0.000 1.049 92 V CA 1.945 64.177 62.300 -0.113 0.000 1.024 92 V CB -1.447 30.127 31.823 -0.416 0.000 0.648 92 V HN 0.473 nan 8.190 nan 0.000 0.447 93 N N 0.458 119.122 118.700 -0.059 0.000 2.069 93 N HA -0.178 4.561 4.740 -0.002 0.000 0.191 93 N C 1.717 177.225 175.510 -0.004 0.000 1.031 93 N CA 2.094 55.143 53.050 -0.002 0.000 0.852 93 N CB -0.720 37.778 38.487 0.018 0.000 1.018 93 N HN 0.600 nan 8.380 nan 0.000 0.423 94 F N 1.917 121.751 119.950 -0.194 0.000 2.095 94 F HA -0.107 4.419 4.527 -0.002 0.000 0.298 94 F C 2.157 177.871 175.800 -0.142 0.000 1.104 94 F CA 1.216 59.097 58.000 -0.199 0.000 1.232 94 F CB -0.386 38.409 39.000 -0.342 0.000 0.987 94 F HN -0.061 nan 8.300 nan 0.000 0.475 95 L N -0.736 120.439 121.223 -0.080 0.000 2.056 95 L HA -0.232 4.107 4.340 -0.002 0.000 0.207 95 L C 2.508 179.311 176.870 -0.112 0.000 1.078 95 L CA 1.471 56.247 54.840 -0.105 0.000 0.749 95 L CB -0.630 41.468 42.059 0.065 0.000 0.901 95 L HN 0.215 nan 8.230 nan 0.000 0.433 96 M N -1.026 118.549 119.600 -0.042 0.000 2.346 96 M HA -0.224 4.255 4.480 -0.002 0.000 0.263 96 M C 2.050 178.301 176.300 -0.081 0.000 1.064 96 M CA 1.636 56.923 55.300 -0.022 0.000 1.083 96 M CB -0.100 32.516 32.600 0.027 0.000 1.399 96 M HN 0.208 nan 8.290 nan 0.000 0.435 97 M N -1.496 118.005 119.600 -0.165 0.000 2.510 97 M HA -0.034 4.444 4.480 -0.002 0.000 0.256 97 M C 1.274 177.421 176.300 -0.256 0.000 1.132 97 M CA 0.510 55.693 55.300 -0.195 0.000 1.105 97 M CB 0.212 32.679 32.600 -0.222 0.000 1.375 97 M HN 0.172 nan 8.290 nan 0.000 0.477 98 M N 0.043 119.469 119.600 -0.290 0.000 2.229 98 M HA -0.181 4.298 4.480 -0.002 0.000 0.264 98 M C 1.497 177.804 176.300 0.012 0.000 1.063 98 M CA 1.613 56.787 55.300 -0.210 0.000 1.114 98 M CB -1.398 31.064 32.600 -0.231 0.000 1.387 98 M HN 0.293 nan 8.290 nan 0.000 0.420 99 D N 0.424 120.797 120.400 -0.046 0.000 2.097 99 D HA -0.166 4.473 4.640 -0.002 0.000 0.195 99 D C 1.869 178.169 176.300 0.001 0.000 0.989 99 D CA 1.422 55.415 54.000 -0.012 0.000 0.827 99 D CB 0.106 40.891 40.800 -0.026 0.000 0.966 99 D HN 0.411 nan 8.370 nan 0.000 0.456 100 E N -0.549 119.625 120.200 -0.042 0.000 2.077 100 E HA -0.127 4.221 4.350 -0.002 0.000 0.193 100 E C 2.300 178.852 176.600 -0.079 0.000 0.989 100 E CA 0.717 57.088 56.400 -0.048 0.000 0.800 100 E CB 0.104 29.773 29.700 -0.051 0.000 0.746 100 E HN 0.184 nan 8.360 nan 0.000 0.452 101 V N 0.797 120.612 119.914 -0.165 0.000 2.343 101 V HA -0.257 3.861 4.120 -0.002 0.000 0.247 101 V C 1.766 177.680 176.094 -0.300 0.000 1.051 101 V CA 2.140 64.247 62.300 -0.322 0.000 1.036 101 V CB -0.525 30.894 31.823 -0.673 0.000 0.654 101 V HN 0.288 nan 8.190 nan 0.000 0.451 102 H N -0.950 118.022 119.070 -0.162 0.000 2.470 102 H HA 0.073 4.628 4.556 -0.002 0.000 0.289 102 H C 2.111 177.415 175.328 -0.041 0.000 1.033 102 H CA 0.924 56.920 56.048 -0.088 0.000 1.331 102 H CB -0.217 29.509 29.762 -0.060 0.000 1.414 102 H HN 0.253 nan 8.280 nan 0.000 0.545 103 L N 0.333 121.595 121.223 0.064 0.000 2.012 103 L HA -0.263 4.076 4.340 -0.002 0.000 0.210 103 L C 2.138 179.015 176.870 0.011 0.000 1.073 103 L CA 1.584 56.444 54.840 0.033 0.000 0.748 103 L CB -0.361 41.706 42.059 0.013 0.000 0.891 103 L HN 0.396 nan 8.230 nan 0.000 0.431 104 Q N -0.443 119.346 119.800 -0.018 0.000 2.167 104 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 104 Q C 2.334 178.324 176.000 -0.018 0.000 0.970 104 Q CA 1.096 56.886 55.803 -0.021 0.000 0.855 104 Q CB -0.094 28.623 28.738 -0.035 0.000 0.911 104 Q HN 0.505 nan 8.270 nan 0.000 0.438 105 L N 0.358 121.559 121.223 -0.036 0.000 2.017 105 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 105 L C 2.666 179.551 176.870 0.025 0.000 1.073 105 L CA 1.679 56.509 54.840 -0.017 0.000 0.745 105 L CB -0.541 41.490 42.059 -0.046 0.000 0.894 105 L HN 0.394 nan 8.230 nan 0.000 0.432 106 T N -3.853 110.725 114.554 0.040 0.000 3.088 106 T HA -0.128 4.221 4.350 -0.002 0.000 0.259 106 T C 1.623 176.345 174.700 0.037 0.000 1.122 106 T CA 0.360 62.490 62.100 0.051 0.000 1.095 106 T CB -0.063 68.846 68.868 0.068 0.000 0.930 106 T HN 0.108 nan 8.240 nan 0.000 0.508 107 K N 1.176 121.592 120.400 0.027 0.000 2.458 107 K HA 0.280 4.599 4.320 -0.002 0.000 0.194 107 K C 1.623 178.234 176.600 0.019 0.000 1.024 107 K CA 0.141 56.440 56.287 0.021 0.000 1.108 107 K CB -0.144 32.365 32.500 0.015 0.000 0.846 107 K HN 0.673 nan 8.250 nan 0.000 0.518 108 M N -0.614 118.999 119.600 0.022 0.000 2.412 108 M HA 0.307 4.786 4.480 -0.002 0.000 0.315 108 M C -0.849 175.467 176.300 0.027 0.000 1.092 108 M CA -0.276 55.038 55.300 0.022 0.000 0.974 108 M CB 0.776 33.390 32.600 0.022 0.000 1.437 108 M HN -0.242 nan 8.290 nan 0.000 0.524 109 I N 1.806 122.394 120.570 0.030 0.000 2.468 109 I HA 0.452 4.621 4.170 -0.002 0.000 0.285 109 I C -0.303 175.833 176.117 0.031 0.000 1.039 109 I CA -0.729 60.591 61.300 0.033 0.000 1.074 109 I CB 1.427 39.452 38.000 0.042 0.000 1.228 109 I HN 0.117 nan 8.210 nan 0.000 0.436 110 K N 4.215 124.631 120.400 0.026 0.000 2.508 110 K HA 0.298 4.617 4.320 -0.002 0.000 0.273 110 K C 0.471 177.087 176.600 0.027 0.000 0.964 110 K CA 1.428 57.729 56.287 0.024 0.000 0.948 110 K CB 0.170 32.682 32.500 0.020 0.000 0.917 110 K HN 0.978 nan 8.250 nan 0.000 0.512 111 G N 1.204 110.020 108.800 0.026 0.000 3.081 111 G HA2 0.113 4.071 3.960 -0.002 0.000 0.603 111 G HA3 0.113 4.071 3.960 -0.002 0.000 0.603 111 G C -0.194 174.728 174.900 0.037 0.000 1.106 111 G CA -0.235 44.882 45.100 0.029 0.000 1.001 111 G HN 0.869 nan 8.290 nan 0.000 0.445 112 A N 2.544 125.387 122.820 0.038 0.000 3.168 112 A HA 0.701 5.020 4.320 -0.002 0.000 0.260 112 A C 1.142 178.763 177.584 0.063 0.000 1.598 112 A CA 0.827 52.890 52.037 0.043 0.000 1.285 112 A CB 0.195 19.215 19.000 0.032 0.000 1.149 112 A HN 1.750 nan 8.150 nan 0.000 0.630 113 T N 1.466 116.066 114.554 0.077 0.000 3.516 113 T HA 0.415 4.764 4.350 -0.002 0.000 0.245 113 T C -2.698 172.082 174.700 0.133 0.000 1.077 113 T CA -1.172 61.004 62.100 0.127 0.000 1.222 113 T CB -0.593 68.340 68.868 0.109 0.000 1.045 113 T HN 0.345 nan 8.240 nan 0.000 0.585 114 P HA 0.495 nan 4.420 nan 0.000 0.275 114 P C -0.290 177.077 177.300 0.111 0.000 1.227 114 P CA -0.400 62.758 63.100 0.095 0.000 0.781 114 P CB 0.598 32.340 31.700 0.070 0.000 0.906 115 A N 3.727 126.619 122.820 0.119 0.000 2.425 115 A HA 0.372 4.690 4.320 -0.002 0.000 0.242 115 A C 0.308 177.945 177.584 0.088 0.000 1.077 115 A CA -0.012 52.101 52.037 0.128 0.000 0.781 115 A CB 0.028 19.145 19.000 0.196 0.000 1.020 115 A HN 0.410 nan 8.150 nan 0.000 0.494 116 R N 0.624 121.161 120.500 0.062 0.000 2.803 116 R HA 0.619 4.958 4.340 -0.002 0.000 0.276 116 R C -1.102 175.208 176.300 0.016 0.000 0.978 116 R CA -0.635 55.476 56.100 0.018 0.000 0.939 116 R CB 1.226 31.514 30.300 -0.019 0.000 1.179 116 R HN 0.657 nan 8.270 nan 0.000 0.472 117 L N 2.771 123.983 121.223 -0.018 0.000 2.980 117 L HA 0.354 4.693 4.340 -0.002 0.000 0.314 117 L C -0.193 176.674 176.870 -0.004 0.000 1.303 117 L CA -0.356 54.471 54.840 -0.022 0.000 0.785 117 L CB 0.660 42.661 42.059 -0.096 0.000 1.190 117 L HN 0.359 nan 8.230 nan 0.000 0.567 118 I N 1.736 122.302 120.570 -0.008 0.000 2.683 118 I HA 0.142 4.311 4.170 -0.002 0.000 0.286 118 I C 0.852 176.978 176.117 0.016 0.000 1.175 118 I CA 0.676 61.972 61.300 -0.007 0.000 1.429 118 I CB 0.763 38.751 38.000 -0.019 0.000 1.371 118 I HN 0.266 nan 8.210 nan 0.000 0.569 119 A N 7.910 130.738 122.820 0.014 0.000 2.386 119 A HA 0.800 5.119 4.320 -0.002 0.000 0.311 119 A C -0.445 177.145 177.584 0.010 0.000 1.068 119 A CA -0.727 51.331 52.037 0.035 0.000 0.743 119 A CB 1.632 20.666 19.000 0.058 0.000 1.258 119 A HN 0.779 nan 8.150 nan 0.000 0.429 120 K N 1.261 121.667 120.400 0.010 0.000 2.498 120 K HA 0.696 5.015 4.320 -0.002 0.000 0.254 120 K C -3.324 173.241 176.600 -0.057 0.000 0.933 120 K CA -1.954 54.307 56.287 -0.044 0.000 0.806 120 K CB 2.039 34.513 32.500 -0.044 0.000 1.301 120 K HN 0.258 nan 8.250 nan 0.000 0.432 121 P HA -0.041 nan 4.420 nan 0.000 0.271 121 P C 0.325 177.560 177.300 -0.109 0.000 1.220 121 P CA -0.586 62.339 63.100 -0.293 0.000 0.768 121 P CB 0.924 32.095 31.700 -0.883 0.000 0.848 122 V N 0.090 120.008 119.914 0.007 0.000 3.502 122 V HA 0.760 4.879 4.120 -0.002 0.000 0.288 122 V C 0.287 176.402 176.094 0.034 0.000 1.461 122 V CA 0.331 62.643 62.300 0.020 0.000 1.029 122 V CB -0.374 31.473 31.823 0.040 0.000 0.843 122 V HN 0.588 nan 8.190 nan 0.000 0.438 123 A N 0.971 123.827 122.820 0.061 0.000 2.544 123 A HA 0.532 4.851 4.320 -0.002 0.000 0.291 123 A C 0.511 178.168 177.584 0.122 0.000 1.055 123 A CA -0.089 51.980 52.037 0.053 0.000 0.651 123 A CB 0.678 19.715 19.000 0.063 0.000 1.296 123 A HN 0.199 nan 8.150 nan 0.000 0.431 124 K N -0.173 120.257 120.400 0.049 0.000 2.280 124 K HA -0.128 4.191 4.320 -0.002 0.000 0.202 124 K C 0.116 176.762 176.600 0.075 0.000 1.047 124 K CA 1.977 58.306 56.287 0.071 0.000 0.942 124 K CB -0.125 32.359 32.500 -0.026 0.000 0.739 124 K HN 0.608 nan 8.250 nan 0.000 0.457 125 D N 0.121 120.576 120.400 0.092 0.000 2.571 125 D HA 0.307 4.946 4.640 -0.002 0.000 0.239 125 D C -0.480 175.968 176.300 0.246 0.000 1.267 125 D CA -0.566 53.488 54.000 0.090 0.000 0.823 125 D CB 0.664 41.509 40.800 0.076 0.000 1.056 125 D HN 0.264 nan 8.370 nan 0.000 0.494 126 A N 0.603 123.601 122.820 0.296 0.000 2.547 126 A HA 0.662 4.981 4.320 -0.002 0.000 0.297 126 A C -0.886 176.931 177.584 0.388 0.000 1.056 126 A CA -1.030 51.199 52.037 0.320 0.000 0.688 126 A CB 1.224 20.324 19.000 0.167 0.000 1.282 126 A HN 0.345 nan 8.150 nan 0.000 0.400 127 I N -1.654 119.131 120.570 0.357 0.000 2.740 127 I HA 0.780 4.949 4.170 -0.002 0.000 0.303 127 I C -0.449 175.759 176.117 0.151 0.000 1.044 127 I CA -0.661 60.804 61.300 0.276 0.000 1.064 127 I CB 2.152 40.353 38.000 0.334 0.000 1.249 127 I HN 0.619 nan 8.210 nan 0.000 0.433 128 E N 4.245 124.507 120.200 0.104 0.000 2.179 128 E HA 0.548 4.897 4.350 -0.002 0.000 0.275 128 E C -1.252 175.401 176.600 0.088 0.000 0.945 128 E CA -0.858 55.589 56.400 0.079 0.000 0.792 128 E CB 2.529 32.259 29.700 0.050 0.000 1.125 128 E HN 0.581 nan 8.360 nan 0.000 0.397 129 M N 2.776 122.445 119.600 0.114 0.000 2.204 129 M HA 0.238 4.716 4.480 -0.002 0.000 0.293 129 M C -1.446 174.950 176.300 0.160 0.000 0.994 129 M CA -0.354 55.037 55.300 0.152 0.000 0.925 129 M CB 1.579 34.311 32.600 0.219 0.000 1.577 129 M HN 0.398 nan 8.290 nan 0.000 0.439 130 E N 3.495 123.739 120.200 0.073 0.000 2.129 130 E HA 0.192 4.541 4.350 -0.002 0.000 0.268 130 E C -2.001 174.557 176.600 -0.070 0.000 0.900 130 E CA -0.622 55.777 56.400 -0.002 0.000 0.755 130 E CB 1.197 30.881 29.700 -0.025 0.000 1.117 130 E HN 0.634 nan 8.360 nan 0.000 0.410 131 Y N 5.121 125.162 120.300 -0.431 0.000 2.404 131 Y HA 0.368 4.917 4.550 -0.002 0.000 0.344 131 Y C -1.405 174.344 175.900 -0.252 0.000 0.995 131 Y CA -0.668 57.101 58.100 -0.551 0.000 1.201 131 Y CB 0.603 38.316 38.460 -1.246 0.000 1.151 131 Y HN 0.206 nan 8.280 nan 0.000 0.517 132 V N 6.362 126.092 119.914 -0.307 0.000 2.444 132 V HA 0.653 4.772 4.120 -0.002 0.000 0.294 132 V C -0.493 175.449 176.094 -0.253 0.000 1.022 132 V CA -0.433 61.685 62.300 -0.302 0.000 0.850 132 V CB 1.303 33.039 31.823 -0.144 0.000 0.992 132 V HN 0.833 nan 8.190 nan 0.000 0.426 133 S N 3.286 118.822 115.700 -0.273 0.000 2.643 133 S HA 0.459 4.928 4.470 -0.002 0.000 0.270 133 S C 0.075 174.595 174.600 -0.135 0.000 1.166 133 S CA -0.666 57.459 58.200 -0.125 0.000 0.815 133 S CB 2.119 65.186 63.200 -0.221 0.000 1.139 133 S HN 0.659 nan 8.310 nan 0.000 0.472 134 K N 0.419 120.687 120.400 -0.220 0.000 2.426 134 K HA 0.238 4.557 4.320 -0.002 0.000 0.193 134 K C 1.582 178.025 176.600 -0.261 0.000 1.028 134 K CA 0.048 56.104 56.287 -0.385 0.000 1.047 134 K CB 0.104 32.347 32.500 -0.428 0.000 0.821 134 K HN 0.363 nan 8.250 nan 0.000 0.513 135 R N 0.429 120.807 120.500 -0.203 0.000 2.206 135 R HA 0.052 4.391 4.340 -0.002 0.000 0.198 135 R C 0.321 176.461 176.300 -0.266 0.000 0.986 135 R CA 0.137 56.130 56.100 -0.178 0.000 1.029 135 R CB 0.192 30.442 30.300 -0.084 0.000 0.966 135 R HN -0.035 nan 8.270 nan 0.000 0.487 136 K N 0.966 121.145 120.400 -0.367 0.000 3.125 136 K HA -0.149 4.169 4.320 -0.002 0.000 0.268 136 K C -0.508 175.743 176.600 -0.583 0.000 1.078 136 K CA 0.381 56.270 56.287 -0.663 0.000 0.775 136 K CB -1.009 31.131 32.500 -0.599 0.000 1.253 136 K HN 0.153 nan 8.250 nan 0.000 0.486 137 M N 1.748 121.236 119.600 -0.187 0.000 3.652 137 M HA 0.076 4.555 4.480 -0.002 0.000 0.208 137 M C 0.508 176.843 176.300 0.058 0.000 1.307 137 M CA -0.215 54.938 55.300 -0.245 0.000 1.524 137 M CB -0.130 32.291 32.600 -0.298 0.000 1.067 137 M HN 0.230 nan 8.290 nan 0.000 0.590 138 Y N 0.549 120.930 120.300 0.134 0.000 2.097 138 Y HA -0.294 4.255 4.550 -0.002 0.000 0.282 138 Y C 2.149 178.169 175.900 0.201 0.000 1.152 138 Y CA 0.732 58.961 58.100 0.215 0.000 1.136 138 Y CB -0.032 38.511 38.460 0.139 0.000 0.975 138 Y HN 0.496 nan 8.280 nan 0.000 0.498 139 D N -1.053 119.517 120.400 0.284 0.000 2.183 139 D HA -0.170 4.469 4.640 -0.002 0.000 0.203 139 D C 1.764 178.207 176.300 0.239 0.000 0.969 139 D CA 0.934 55.079 54.000 0.242 0.000 0.842 139 D CB -0.413 40.538 40.800 0.253 0.000 0.957 139 D HN 0.333 nan 8.370 nan 0.000 0.484 140 Y N 1.385 121.715 120.300 0.050 0.000 2.097 140 Y HA -0.289 4.260 4.550 -0.002 0.000 0.282 140 Y C 2.148 178.079 175.900 0.051 0.000 1.152 140 Y CA 1.231 59.353 58.100 0.037 0.000 1.136 140 Y CB -0.823 37.512 38.460 -0.208 0.000 0.975 140 Y HN -0.098 nan 8.280 nan 0.000 0.498 141 F N 0.287 120.133 119.950 -0.173 0.000 2.065 141 F HA -0.287 4.238 4.527 -0.002 0.000 0.298 141 F C 2.002 177.714 175.800 -0.145 0.000 1.112 141 F CA 2.096 59.922 58.000 -0.290 0.000 1.212 141 F CB -0.839 37.956 39.000 -0.342 0.000 0.975 141 F HN 0.082 nan 8.300 nan 0.000 0.476 142 L N -0.116 120.999 121.223 -0.180 0.000 2.056 142 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 142 L C 2.839 179.603 176.870 -0.176 0.000 1.078 142 L CA 1.259 55.950 54.840 -0.248 0.000 0.749 142 L CB -1.610 40.434 42.059 -0.025 0.000 0.901 142 L HN 0.371 nan 8.230 nan 0.000 0.433 143 G N 0.224 108.981 108.800 -0.072 0.000 2.418 143 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.217 143 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.217 143 G C 1.637 176.494 174.900 -0.073 0.000 1.158 143 G CA 0.567 45.650 45.100 -0.028 0.000 0.771 143 G HN 0.223 nan 8.290 nan 0.000 0.545 144 L N 0.101 121.220 121.223 -0.174 0.000 2.083 144 L HA -0.038 4.300 4.340 -0.002 0.000 0.209 144 L C 2.830 179.666 176.870 -0.058 0.000 1.083 144 L CA 0.654 55.422 54.840 -0.120 0.000 0.752 144 L CB -0.304 41.623 42.059 -0.221 0.000 0.899 144 L HN 0.213 nan 8.230 nan 0.000 0.433 145 I N -0.379 120.075 120.570 -0.193 0.000 2.179 145 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 145 I C 2.456 178.547 176.117 -0.043 0.000 1.088 145 I CA 1.426 62.634 61.300 -0.152 0.000 1.357 145 I CB -0.338 37.468 38.000 -0.323 0.000 1.051 145 I HN 0.285 nan 8.210 nan 0.000 0.409 146 E N 0.843 121.011 120.200 -0.054 0.000 2.058 146 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 146 E C 2.312 178.943 176.600 0.051 0.000 0.997 146 E CA 1.296 57.692 56.400 -0.005 0.000 0.801 146 E CB -0.441 29.253 29.700 -0.010 0.000 0.746 146 E HN 0.611 nan 8.360 nan 0.000 0.450 147 G N 0.838 109.677 108.800 0.064 0.000 2.442 147 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.219 147 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.219 147 G C 1.698 176.709 174.900 0.185 0.000 1.141 147 G CA 1.021 46.186 45.100 0.109 0.000 0.763 147 G HN 0.164 nan 8.290 nan 0.000 0.554 148 S N 0.498 116.330 115.700 0.220 0.000 2.355 148 S HA -0.138 4.331 4.470 -0.002 0.000 0.222 148 S C 2.560 177.390 174.600 0.384 0.000 1.031 148 S CA 1.391 59.800 58.200 0.349 0.000 0.993 148 S CB -0.434 62.998 63.200 0.387 0.000 0.859 148 S HN 0.463 nan 8.310 nan 0.000 0.453 149 S N 1.404 117.240 115.700 0.227 0.000 2.387 149 S HA -0.191 4.278 4.470 -0.002 0.000 0.230 149 S C 1.906 176.614 174.600 0.180 0.000 1.035 149 S CA 1.559 59.867 58.200 0.179 0.000 1.014 149 S CB -0.286 62.954 63.200 0.066 0.000 0.836 149 S HN 0.471 nan 8.310 nan 0.000 0.466 150 K N -0.676 119.816 120.400 0.154 0.000 2.001 150 K HA -0.093 4.226 4.320 -0.002 0.000 0.208 150 K C 2.001 178.666 176.600 0.108 0.000 1.048 150 K CA 1.529 57.880 56.287 0.107 0.000 0.932 150 K CB -0.476 32.073 32.500 0.082 0.000 0.715 150 K HN 0.482 nan 8.250 nan 0.000 0.437 151 F N 0.621 120.579 119.950 0.014 0.000 2.095 151 F HA -0.178 4.348 4.527 -0.002 0.000 0.298 151 F C 1.551 177.255 175.800 -0.159 0.000 1.104 151 F CA 1.563 59.496 58.000 -0.111 0.000 1.232 151 F CB -0.186 38.697 39.000 -0.196 0.000 0.987 151 F HN -0.021 nan 8.300 nan 0.000 0.475 152 F N 0.731 120.774 119.950 0.154 0.000 2.811 152 F HA 0.120 4.646 4.527 -0.002 0.000 0.301 152 F C 0.949 176.743 175.800 -0.009 0.000 1.151 152 F CA 0.414 58.456 58.000 0.069 0.000 1.412 152 F CB -0.479 38.615 39.000 0.156 0.000 1.113 152 F HN -0.191 nan 8.300 nan 0.000 0.579 153 K N 1.606 122.071 120.400 0.107 0.000 3.278 153 K HA -0.238 4.081 4.320 -0.002 0.000 0.270 153 K C -0.818 175.842 176.600 0.101 0.000 0.955 153 K CA 0.632 56.953 56.287 0.058 0.000 0.723 153 K CB -1.688 30.803 32.500 -0.015 0.000 1.382 153 K HN 0.476 nan 8.250 nan 0.000 0.461 154 E N 1.235 121.523 120.200 0.146 0.000 2.220 154 E HA 0.115 4.464 4.350 -0.002 0.000 0.256 154 E C -0.659 176.002 176.600 0.101 0.000 0.881 154 E CA -0.544 55.941 56.400 0.142 0.000 0.766 154 E CB 1.608 31.431 29.700 0.206 0.000 1.187 154 E HN 0.193 nan 8.360 nan 0.000 0.419 155 E N 4.776 125.015 120.200 0.065 0.000 2.417 155 E HA 0.124 4.472 4.350 -0.002 0.000 0.261 155 E C -0.421 176.166 176.600 -0.023 0.000 1.000 155 E CA 0.101 56.513 56.400 0.020 0.000 0.919 155 E CB 0.461 30.171 29.700 0.017 0.000 0.955 155 E HN 0.493 nan 8.360 nan 0.000 0.455 156 I N 0.492 121.006 120.570 -0.092 0.000 2.969 156 I HA 0.508 4.677 4.170 -0.002 0.000 0.307 156 I C -0.749 175.274 176.117 -0.156 0.000 1.149 156 I CA -1.048 60.121 61.300 -0.218 0.000 1.008 156 I CB 2.260 40.013 38.000 -0.412 0.000 1.232 156 I HN 0.385 nan 8.210 nan 0.000 0.435 157 S N 2.905 118.503 115.700 -0.170 0.000 2.454 157 S HA 0.761 5.229 4.470 -0.002 0.000 0.306 157 S C -0.714 173.808 174.600 -0.130 0.000 1.100 157 S CA -0.586 57.546 58.200 -0.114 0.000 1.087 157 S CB 1.672 64.828 63.200 -0.074 0.000 1.019 157 S HN 0.546 nan 8.310 nan 0.000 0.480 158 V N 3.477 123.332 119.914 -0.098 0.000 2.357 158 V HA 0.466 4.585 4.120 -0.002 0.000 0.284 158 V C -0.170 175.894 176.094 -0.050 0.000 1.018 158 V CA -0.475 61.772 62.300 -0.089 0.000 0.841 158 V CB 1.117 32.882 31.823 -0.097 0.000 0.991 158 V HN 0.949 nan 8.190 nan 0.000 0.437 159 E N 3.145 123.323 120.200 -0.036 0.000 2.158 159 E HA 0.303 4.652 4.350 -0.002 0.000 0.271 159 E C -0.528 176.069 176.600 -0.005 0.000 0.911 159 E CA -0.538 55.851 56.400 -0.018 0.000 0.767 159 E CB 2.530 32.221 29.700 -0.015 0.000 1.120 159 E HN 0.739 nan 8.360 nan 0.000 0.405 160 E N 2.908 123.105 120.200 -0.004 0.000 2.257 160 E HA 0.047 4.396 4.350 -0.002 0.000 0.278 160 E C 0.369 176.965 176.600 -0.007 0.000 1.049 160 E CA -0.234 56.165 56.400 -0.001 0.000 0.876 160 E CB 0.848 30.540 29.700 -0.014 0.000 1.035 160 E HN 0.272 nan 8.360 nan 0.000 0.419 161 V N 4.546 124.458 119.914 -0.002 0.000 2.331 161 V HA -0.049 4.070 4.120 -0.002 0.000 0.242 161 V C 0.556 176.638 176.094 -0.020 0.000 1.034 161 V CA 1.696 63.992 62.300 -0.006 0.000 1.027 161 V CB -0.599 31.224 31.823 0.002 0.000 0.667 161 V HN 0.875 nan 8.190 nan 0.000 0.457 162 E N 0.174 120.355 120.200 -0.033 0.000 2.409 162 E HA 0.569 4.918 4.350 -0.002 0.000 0.280 162 E C -1.041 175.506 176.600 -0.089 0.000 1.079 162 E CA -1.124 55.246 56.400 -0.051 0.000 0.840 162 E CB 1.678 31.356 29.700 -0.038 0.000 1.309 162 E HN 0.392 nan 8.360 nan 0.000 0.447 163 R N 0.469 120.901 120.500 -0.113 0.000 2.740 163 R HA 0.902 5.241 4.340 -0.002 0.000 0.273 163 R C -0.797 175.449 176.300 -0.090 0.000 0.998 163 R CA -0.728 55.268 56.100 -0.174 0.000 0.900 163 R CB 2.300 32.380 30.300 -0.367 0.000 1.223 163 R HN 0.772 nan 8.270 nan 0.000 0.466 164 G N 0.334 109.107 108.800 -0.044 0.000 2.601 164 G HA2 0.384 4.343 3.960 -0.002 0.000 0.291 164 G HA3 0.384 4.343 3.960 -0.002 0.000 0.291 164 G C -1.901 173.032 174.900 0.054 0.000 1.456 164 G CA -0.679 44.424 45.100 0.006 0.000 0.804 164 G HN 0.598 nan 8.290 nan 0.000 0.499 165 E N -0.022 120.206 120.200 0.046 0.000 2.263 165 E HA 0.596 4.945 4.350 -0.002 0.000 0.268 165 E C -1.296 175.323 176.600 0.032 0.000 0.884 165 E CA -0.748 55.679 56.400 0.045 0.000 0.766 165 E CB 1.962 31.685 29.700 0.040 0.000 1.196 165 E HN 0.538 nan 8.360 nan 0.000 0.416 166 K N 3.738 124.165 120.400 0.045 0.000 2.569 166 K HA 0.160 4.479 4.320 -0.002 0.000 0.259 166 K C -1.344 175.309 176.600 0.087 0.000 0.932 166 K CA -0.411 55.904 56.287 0.045 0.000 0.833 166 K CB 1.062 33.580 32.500 0.030 0.000 1.340 166 K HN 0.533 nan 8.250 nan 0.000 0.429 167 D N 2.556 122.999 120.400 0.070 0.000 2.772 167 D HA -0.186 4.452 4.640 -0.002 0.000 0.233 167 D C 0.632 177.026 176.300 0.157 0.000 1.143 167 D CA 2.015 56.080 54.000 0.107 0.000 0.700 167 D CB -1.255 39.618 40.800 0.121 0.000 1.076 167 D HN 1.099 nan 8.370 nan 0.000 0.430 168 G N -1.369 107.449 108.800 0.030 0.000 2.184 168 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.264 168 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.264 168 G C 0.149 174.849 174.900 -0.334 0.000 0.975 168 G CA 0.408 45.422 45.100 -0.143 0.000 0.642 168 G HN 0.435 nan 8.290 nan 0.000 0.536 169 F N 1.164 121.072 119.950 -0.071 0.000 2.508 169 F HA 0.704 5.230 4.527 -0.002 0.000 0.325 169 F C 0.608 176.343 175.800 -0.107 0.000 1.090 169 F CA -0.679 57.261 58.000 -0.100 0.000 0.945 169 F CB 2.336 41.278 39.000 -0.096 0.000 1.156 169 F HN 0.007 nan 8.300 nan 0.000 0.463 170 S N 2.327 118.029 115.700 0.003 0.000 2.565 170 S HA 0.729 5.198 4.470 -0.002 0.000 0.290 170 S C -0.593 173.968 174.600 -0.065 0.000 1.150 170 S CA -0.871 57.310 58.200 -0.032 0.000 1.058 170 S CB 1.452 64.545 63.200 -0.179 0.000 1.032 170 S HN 0.499 nan 8.310 nan 0.000 0.510 171 R N 1.115 121.624 120.500 0.015 0.000 2.538 171 R HA 0.524 4.863 4.340 -0.002 0.000 0.292 171 R C -1.868 174.391 176.300 -0.068 0.000 1.008 171 R CA -0.778 55.280 56.100 -0.069 0.000 0.896 171 R CB 1.602 31.864 30.300 -0.063 0.000 1.187 171 R HN 0.377 nan 8.270 nan 0.000 0.440 172 L N 2.848 124.007 121.223 -0.107 0.000 2.372 172 L HA 0.438 4.777 4.340 -0.002 0.000 0.274 172 L C -1.042 175.798 176.870 -0.050 0.000 0.988 172 L CA -0.323 54.432 54.840 -0.142 0.000 0.833 172 L CB 1.453 43.423 42.059 -0.148 0.000 1.236 172 L HN 0.496 nan 8.230 nan 0.000 0.410 173 K N 5.179 125.565 120.400 -0.024 0.000 2.235 173 K HA 0.726 5.045 4.320 -0.002 0.000 0.266 173 K C -1.174 175.466 176.600 0.067 0.000 0.980 173 K CA -0.664 55.640 56.287 0.029 0.000 0.849 173 K CB 1.407 33.907 32.500 0.001 0.000 1.098 173 K HN 0.562 nan 8.250 nan 0.000 0.445 174 V N 1.046 121.037 119.914 0.128 0.000 2.815 174 V HA 0.628 4.746 4.120 -0.002 0.000 0.314 174 V C -0.763 175.371 176.094 0.066 0.000 1.064 174 V CA -1.172 61.188 62.300 0.099 0.000 0.952 174 V CB 1.682 33.582 31.823 0.129 0.000 1.020 174 V HN 0.846 nan 8.190 nan 0.000 0.439 175 R N 2.749 123.268 120.500 0.031 0.000 2.310 175 R HA 0.661 5.000 4.340 -0.002 0.000 0.324 175 R C -1.263 175.029 176.300 -0.014 0.000 0.955 175 R CA -0.669 55.445 56.100 0.024 0.000 0.830 175 R CB 1.198 31.510 30.300 0.020 0.000 1.154 175 R HN 0.888 nan 8.270 nan 0.000 0.458 176 I N 4.837 125.393 120.570 -0.022 0.000 2.307 176 I HA 0.227 4.396 4.170 -0.002 0.000 0.289 176 I C 0.088 176.089 176.117 -0.194 0.000 1.021 176 I CA -0.337 60.872 61.300 -0.151 0.000 1.224 176 I CB 1.316 39.203 38.000 -0.188 0.000 1.376 176 I HN 0.352 nan 8.210 nan 0.000 0.470 177 K N 7.107 127.370 120.400 -0.229 0.000 2.185 177 K HA 0.522 4.840 4.320 -0.002 0.000 0.269 177 K C -1.171 175.262 176.600 -0.279 0.000 0.987 177 K CA -0.455 55.753 56.287 -0.131 0.000 0.865 177 K CB 1.025 33.497 32.500 -0.046 0.000 1.090 177 K HN 0.260 nan 8.250 nan 0.000 0.450 178 F N 2.467 122.395 119.950 -0.037 0.000 2.408 178 F HA 0.274 4.800 4.527 -0.002 0.000 0.325 178 F C 1.438 177.213 175.800 -0.042 0.000 1.082 178 F CA -0.787 57.182 58.000 -0.051 0.000 1.032 178 F CB 1.023 39.966 39.000 -0.095 0.000 1.259 178 F HN 0.514 nan 8.300 nan 0.000 0.503 179 K N 0.339 120.826 120.400 0.146 0.000 2.097 179 K HA -0.014 4.304 4.320 -0.002 0.000 0.205 179 K C -0.150 176.484 176.600 0.057 0.000 1.050 179 K CA 1.230 57.560 56.287 0.071 0.000 0.938 179 K CB -0.182 32.348 32.500 0.050 0.000 0.718 179 K HN 0.379 nan 8.250 nan 0.000 0.442 180 N N -0.533 118.201 118.700 0.056 0.000 2.240 180 N HA 0.307 5.045 4.740 -0.002 0.000 0.302 180 N C -2.870 172.618 175.510 -0.036 0.000 1.106 180 N CA -2.116 50.939 53.050 0.008 0.000 0.778 180 N CB 1.439 39.920 38.487 -0.009 0.000 1.431 180 N HN -0.289 nan 8.380 nan 0.000 0.479 181 P HA -0.095 nan 4.420 nan 0.000 0.261 181 P C 0.844 178.020 177.300 -0.207 0.000 1.158 181 P CA 0.241 63.282 63.100 -0.098 0.000 0.758 181 P CB 0.530 32.194 31.700 -0.060 0.000 0.763 182 V N 0.121 119.803 119.914 -0.386 0.000 3.539 182 V HA 0.346 4.465 4.120 -0.002 0.000 0.262 182 V C 0.135 175.867 176.094 -0.602 0.000 1.381 182 V CA 0.373 62.309 62.300 -0.608 0.000 1.060 182 V CB -0.473 30.718 31.823 -1.053 0.000 0.842 182 V HN 0.090 nan 8.190 nan 0.000 0.445 183 F N 2.575 122.431 119.950 -0.158 0.000 2.458 183 F HA 0.793 5.318 4.527 -0.002 0.000 0.330 183 F C 0.324 176.039 175.800 -0.141 0.000 1.082 183 F CA -1.365 56.550 58.000 -0.141 0.000 0.995 183 F CB 1.527 40.436 39.000 -0.151 0.000 1.170 183 F HN 0.304 nan 8.300 nan 0.000 0.478 184 E N 0.375 120.632 120.200 0.095 0.000 2.336 184 E HA 0.413 4.762 4.350 -0.002 0.000 0.267 184 E C -1.818 174.794 176.600 0.019 0.000 0.906 184 E CA -1.008 55.398 56.400 0.012 0.000 0.781 184 E CB 1.389 31.110 29.700 0.035 0.000 1.261 184 E HN 0.390 nan 8.360 nan 0.000 0.436 185 Y N 1.220 121.544 120.300 0.041 0.000 2.526 185 Y HA 0.220 4.769 4.550 -0.002 0.000 0.330 185 Y C 0.364 176.270 175.900 0.011 0.000 1.156 185 Y CA 0.351 58.459 58.100 0.014 0.000 1.419 185 Y CB 0.581 39.045 38.460 0.007 0.000 1.250 185 Y HN 0.409 nan 8.280 nan 0.000 0.540 186 K N 1.538 122.060 120.400 0.202 0.000 2.430 186 K HA 0.694 5.013 4.320 -0.002 0.000 0.268 186 K C -0.319 176.322 176.600 0.067 0.000 1.043 186 K CA -1.208 55.141 56.287 0.104 0.000 0.899 186 K CB 1.026 33.571 32.500 0.074 0.000 1.472 186 K HN 0.389 nan 8.250 nan 0.000 0.451 187 K N 0.211 120.633 120.400 0.036 0.000 2.149 187 K HA 0.457 4.776 4.320 -0.002 0.000 0.245 187 K C 0.140 176.745 176.600 0.008 0.000 1.024 187 K CA 0.533 56.828 56.287 0.014 0.000 0.899 187 K CB -0.512 31.994 32.500 0.009 0.000 1.038 187 K HN 0.774 nan 8.250 nan 0.000 0.496 188 N N 0.000 118.698 118.700 -0.003 0.000 1.763 188 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 188 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 188 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667