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 1u56_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGTIVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNIKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VHLQLTKMIK GATPPRLIAK 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.352 55.300 0.086 0.000 0.988 1 M CB 0.000 32.675 32.600 0.126 0.000 1.302 2 K N 2.214 122.630 120.400 0.028 0.000 2.466 2 K HA 0.220 4.526 4.320 -0.022 0.000 0.278 2 K C 1.040 177.651 176.600 0.018 0.000 1.048 2 K CA 1.256 57.560 56.287 0.028 0.000 1.088 2 K CB 0.342 32.857 32.500 0.026 0.000 0.884 2 K HN 0.861 nan 8.250 nan 0.000 0.478 3 G N 2.654 111.491 108.800 0.062 0.000 2.513 3 G HA2 -0.368 3.578 3.960 -0.022 0.000 0.219 3 G HA3 -0.368 3.578 3.960 -0.022 0.000 0.219 3 G C 1.318 176.287 174.900 0.116 0.000 1.160 3 G CA 1.534 46.689 45.100 0.092 0.000 0.767 3 G HN 0.840 nan 8.290 nan 0.000 0.571 4 T N -0.310 114.338 114.554 0.157 0.000 2.929 4 T HA -0.006 4.331 4.350 -0.022 0.000 0.271 4 T C 2.210 177.059 174.700 0.248 0.000 1.085 4 T CA 1.000 63.268 62.100 0.280 0.000 1.125 4 T CB -0.097 68.999 68.868 0.380 0.000 0.874 4 T HN 0.137 nan 8.240 nan 0.000 0.494 5 I N 1.158 121.745 120.570 0.028 0.000 2.406 5 I HA 0.009 4.165 4.170 -0.022 0.000 0.249 5 I C 2.625 178.318 176.117 -0.707 0.000 1.122 5 I CA 0.436 61.586 61.300 -0.251 0.000 1.431 5 I CB -1.234 36.582 38.000 -0.307 0.000 1.087 5 I HN 0.187 nan 8.210 nan 0.000 0.424 6 V N 1.572 121.186 119.914 -0.500 0.000 2.490 6 V HA -0.163 3.943 4.120 -0.022 0.000 0.250 6 V C 2.719 178.803 176.094 -0.017 0.000 1.061 6 V CA 1.885 63.986 62.300 -0.332 0.000 1.064 6 V CB -1.463 30.409 31.823 0.082 0.000 0.670 6 V HN 0.494 nan 8.190 nan 0.000 0.461 7 G N 0.507 109.368 108.800 0.103 0.000 2.442 7 G HA2 -0.308 3.639 3.960 -0.022 0.000 0.219 7 G HA3 -0.308 3.639 3.960 -0.022 0.000 0.219 7 G C 1.803 176.702 174.900 -0.003 0.000 1.141 7 G CA 1.752 47.014 45.100 0.271 0.000 0.763 7 G HN 0.584 nan 8.290 nan 0.000 0.554 8 T N -2.600 111.753 114.554 -0.336 0.000 2.821 8 T HA -0.147 4.189 4.350 -0.022 0.000 0.267 8 T C 2.024 176.559 174.700 -0.275 0.000 1.046 8 T CA 1.237 62.896 62.100 -0.735 0.000 1.139 8 T CB -0.356 68.023 68.868 -0.815 0.000 0.871 8 T HN 0.324 nan 8.240 nan 0.000 0.454 9 W N 1.518 122.719 121.300 -0.165 0.000 2.358 9 W HA 0.125 4.766 4.660 -0.032 0.000 0.303 9 W C 2.243 178.699 176.519 -0.105 0.000 1.208 9 W CA -0.621 56.680 57.345 -0.072 0.000 1.274 9 W CB -1.125 28.395 29.460 0.099 0.000 1.138 9 W HN 0.234 nan 8.180 nan 0.000 0.515 10 I N 0.644 121.308 120.570 0.157 0.000 2.179 10 I HA -0.262 3.894 4.170 -0.022 0.000 0.242 10 I C 2.300 178.434 176.117 0.028 0.000 1.088 10 I CA 1.537 62.874 61.300 0.061 0.000 1.357 10 I CB -1.707 36.367 38.000 0.123 0.000 1.051 10 I HN -0.061 nan 8.210 nan 0.000 0.409 11 K N 1.215 121.629 120.400 0.022 0.000 2.057 11 K HA -0.131 4.175 4.320 -0.022 0.000 0.207 11 K C 2.023 178.590 176.600 -0.054 0.000 1.049 11 K CA 1.959 58.255 56.287 0.015 0.000 0.931 11 K CB -0.652 31.847 32.500 -0.001 0.000 0.714 11 K HN 0.227 nan 8.250 nan 0.000 0.440 12 T N 1.269 115.764 114.554 -0.098 0.000 2.788 12 T HA -0.054 4.283 4.350 -0.022 0.000 0.268 12 T C 1.671 176.289 174.700 -0.137 0.000 1.044 12 T CA 1.359 63.394 62.100 -0.108 0.000 1.139 12 T CB -0.165 68.658 68.868 -0.075 0.000 0.867 12 T HN 0.124 nan 8.240 nan 0.000 0.454 13 L N 0.288 121.439 121.223 -0.120 0.000 2.131 13 L HA -0.054 4.272 4.340 -0.022 0.000 0.210 13 L C 2.844 179.643 176.870 -0.117 0.000 1.092 13 L CA 1.265 56.019 54.840 -0.144 0.000 0.759 13 L CB -0.393 41.560 42.059 -0.175 0.000 0.903 13 L HN 0.158 nan 8.230 nan 0.000 0.435 14 R N -0.241 120.212 120.500 -0.078 0.000 2.092 14 R HA -0.134 4.193 4.340 -0.022 0.000 0.231 14 R C 1.836 178.085 176.300 -0.085 0.000 1.119 14 R CA 1.321 57.391 56.100 -0.049 0.000 0.970 14 R CB -0.281 30.016 30.300 -0.006 0.000 0.864 14 R HN 0.336 nan 8.270 nan 0.000 0.440 15 D N 0.625 120.959 120.400 -0.111 0.000 2.144 15 D HA -0.116 4.511 4.640 -0.022 0.000 0.200 15 D C 1.908 178.079 176.300 -0.214 0.000 0.978 15 D CA 1.083 55.008 54.000 -0.125 0.000 0.833 15 D CB 0.010 40.743 40.800 -0.111 0.000 0.961 15 D HN 0.190 nan 8.370 nan 0.000 0.470 16 L N -1.254 119.743 121.223 -0.376 0.000 2.127 16 L HA -0.056 4.271 4.340 -0.022 0.000 0.203 16 L C 1.450 177.856 176.870 -0.773 0.000 1.080 16 L CA 0.863 55.278 54.840 -0.709 0.000 0.768 16 L CB -0.064 41.248 42.059 -1.245 0.000 0.924 16 L HN 0.066 nan 8.230 nan 0.000 0.444 17 Y N -1.011 119.230 120.300 -0.097 0.000 2.527 17 Y HA 0.487 5.019 4.550 -0.031 0.000 0.247 17 Y C 0.966 176.819 175.900 -0.078 0.000 1.138 17 Y CA -0.073 57.969 58.100 -0.096 0.000 1.228 17 Y CB 0.935 39.313 38.460 -0.136 0.000 1.252 17 Y HN 0.087 nan 8.280 nan 0.000 0.531 18 G N 0.960 109.772 108.800 0.020 0.000 2.629 18 G HA2 -0.247 3.700 3.960 -0.022 0.000 0.686 18 G HA3 -0.247 3.700 3.960 -0.022 0.000 0.686 18 G C -0.372 174.533 174.900 0.008 0.000 1.232 18 G CA -0.313 44.794 45.100 0.011 0.000 0.803 18 G HN 0.346 nan 8.290 nan 0.000 0.638 19 N N -0.097 118.605 118.700 0.005 0.000 2.331 19 N HA -0.027 4.700 4.740 -0.022 0.000 0.180 19 N C 1.464 176.976 175.510 0.003 0.000 1.019 19 N CA 1.206 54.261 53.050 0.007 0.000 0.881 19 N CB 0.060 38.556 38.487 0.014 0.000 0.972 19 N HN 0.530 nan 8.380 nan 0.000 0.435 20 D N 0.395 120.795 120.400 -0.000 0.000 2.084 20 D HA -0.079 4.547 4.640 -0.022 0.000 0.196 20 D C 2.102 178.390 176.300 -0.020 0.000 0.985 20 D CA 0.693 54.689 54.000 -0.007 0.000 0.826 20 D CB -0.531 40.265 40.800 -0.006 0.000 0.978 20 D HN -0.029 nan 8.370 nan 0.000 0.456 21 V N 0.715 120.614 119.914 -0.024 0.000 2.287 21 V HA -0.229 3.878 4.120 -0.022 0.000 0.248 21 V C 2.622 178.671 176.094 -0.074 0.000 1.053 21 V CA 1.225 63.493 62.300 -0.053 0.000 1.027 21 V CB -0.415 31.378 31.823 -0.050 0.000 0.646 21 V HN 0.053 nan 8.190 nan 0.000 0.447 22 V N -0.036 119.844 119.914 -0.057 0.000 2.270 22 V HA -0.242 3.865 4.120 -0.022 0.000 0.245 22 V C 2.282 178.340 176.094 -0.061 0.000 1.043 22 V CA 2.210 64.462 62.300 -0.080 0.000 1.014 22 V CB -0.742 31.049 31.823 -0.054 0.000 0.645 22 V HN 0.546 nan 8.190 nan 0.000 0.447 23 D N -0.095 120.292 120.400 -0.022 0.000 2.123 23 D HA -0.185 4.442 4.640 -0.022 0.000 0.196 23 D C 2.228 178.522 176.300 -0.009 0.000 0.992 23 D CA 1.414 55.415 54.000 0.002 0.000 0.833 23 D CB -0.178 40.632 40.800 0.016 0.000 0.954 23 D HN 0.557 nan 8.370 nan 0.000 0.455 24 E N 0.132 120.316 120.200 -0.027 0.000 2.077 24 E HA -0.090 4.246 4.350 -0.022 0.000 0.193 24 E C 2.194 178.764 176.600 -0.050 0.000 0.989 24 E CA 0.975 57.357 56.400 -0.031 0.000 0.800 24 E CB 0.075 29.752 29.700 -0.038 0.000 0.746 24 E HN 0.070 nan 8.360 nan 0.000 0.452 25 S N 0.835 116.483 115.700 -0.086 0.000 2.368 25 S HA -0.098 4.359 4.470 -0.022 0.000 0.225 25 S C 1.996 176.513 174.600 -0.137 0.000 1.030 25 S CA 0.771 58.897 58.200 -0.123 0.000 0.999 25 S CB -0.148 62.942 63.200 -0.182 0.000 0.844 25 S HN 0.191 nan 8.310 nan 0.000 0.459 26 L N 1.250 122.389 121.223 -0.140 0.000 2.093 26 L HA -0.071 4.256 4.340 -0.022 0.000 0.208 26 L C 2.534 179.416 176.870 0.019 0.000 1.085 26 L CA 1.146 55.894 54.840 -0.153 0.000 0.755 26 L CB -0.446 41.586 42.059 -0.046 0.000 0.904 26 L HN 0.283 nan 8.230 nan 0.000 0.435 27 K N 0.541 120.961 120.400 0.033 0.000 2.097 27 K HA -0.180 4.127 4.320 -0.022 0.000 0.206 27 K C 2.309 178.939 176.600 0.050 0.000 1.049 27 K CA 1.575 57.900 56.287 0.063 0.000 0.933 27 K CB -0.015 32.509 32.500 0.040 0.000 0.717 27 K HN 0.318 nan 8.250 nan 0.000 0.442 28 S N 0.092 115.799 115.700 0.011 0.000 2.469 28 S HA -0.087 4.370 4.470 -0.022 0.000 0.238 28 S C 1.557 176.175 174.600 0.030 0.000 0.998 28 S CA 1.023 59.228 58.200 0.009 0.000 0.957 28 S CB -0.238 62.951 63.200 -0.019 0.000 0.764 28 S HN 0.242 nan 8.310 nan 0.000 0.514 29 V N -3.162 116.780 119.914 0.047 0.000 3.319 29 V HA 0.737 4.844 4.120 -0.022 0.000 0.317 29 V C 1.337 177.566 176.094 0.225 0.000 1.411 29 V CA -0.120 62.244 62.300 0.106 0.000 1.112 29 V CB -0.798 31.058 31.823 0.054 0.000 1.031 29 V HN 0.685 nan 8.190 nan 0.000 0.448 30 G N -0.984 107.932 108.800 0.193 0.000 2.143 30 G HA2 -0.282 3.664 3.960 -0.022 0.000 0.249 30 G HA3 -0.282 3.664 3.960 -0.022 0.000 0.249 30 G C -0.145 174.920 174.900 0.274 0.000 0.981 30 G CA 0.238 45.456 45.100 0.196 0.000 0.665 30 G HN 0.545 nan 8.290 nan 0.000 0.528 31 W N 0.498 121.817 121.300 0.031 0.000 1.924 31 W HA 0.608 5.257 4.660 -0.019 0.000 0.363 31 W C 0.529 177.065 176.519 0.029 0.000 1.435 31 W CA -0.029 57.337 57.345 0.035 0.000 1.497 31 W CB 0.355 29.841 29.460 0.044 0.000 1.263 31 W HN 0.171 nan 8.180 nan 0.000 0.667 32 E N 0.325 120.683 120.200 0.264 0.000 2.244 32 E HA 0.236 4.573 4.350 -0.022 0.000 0.260 32 E C -1.999 174.717 176.600 0.192 0.000 0.884 32 E CA -1.701 54.791 56.400 0.153 0.000 0.777 32 E CB 1.544 31.278 29.700 0.057 0.000 1.197 32 E HN -0.097 nan 8.360 nan 0.000 0.416 33 P HA -0.219 nan 4.420 nan 0.000 0.218 33 P C 0.152 177.537 177.300 0.141 0.000 1.152 33 P CA 1.224 64.421 63.100 0.163 0.000 0.857 33 P CB 0.262 32.025 31.700 0.104 0.000 0.787 34 D N -1.585 118.872 120.400 0.095 0.000 2.336 34 D HA 0.011 4.637 4.640 -0.022 0.000 0.228 34 D C 0.753 177.081 176.300 0.046 0.000 1.120 34 D CA 0.009 54.049 54.000 0.065 0.000 0.839 34 D CB -0.213 40.611 40.800 0.039 0.000 0.932 34 D HN 0.188 nan 8.370 nan 0.000 0.509 35 R N 0.923 121.456 120.500 0.055 0.000 2.537 35 R HA 0.164 4.490 4.340 -0.022 0.000 0.280 35 R C -0.750 175.543 176.300 -0.012 0.000 1.058 35 R CA 0.038 56.124 56.100 -0.023 0.000 1.057 35 R CB 0.697 30.920 30.300 -0.128 0.000 0.973 35 R HN -0.263 nan 8.270 nan 0.000 0.438 36 V N 7.192 127.078 119.914 -0.046 0.000 2.334 36 V HA 0.280 4.387 4.120 -0.022 0.000 0.281 36 V C 0.382 176.446 176.094 -0.050 0.000 1.016 36 V CA -0.670 61.612 62.300 -0.029 0.000 0.832 36 V CB 1.217 33.017 31.823 -0.039 0.000 0.999 36 V HN 0.682 nan 8.190 nan 0.000 0.439 37 I N 4.705 125.267 120.570 -0.013 0.000 2.496 37 I HA 0.262 4.419 4.170 -0.022 0.000 0.285 37 I C 1.096 177.220 176.117 0.013 0.000 1.080 37 I CA 0.149 61.441 61.300 -0.013 0.000 1.404 37 I CB 1.351 39.387 38.000 0.059 0.000 1.403 37 I HN 0.728 nan 8.210 nan 0.000 0.539 38 T N 2.617 117.170 114.554 -0.002 0.000 2.899 38 T HA 0.306 4.642 4.350 -0.022 0.000 0.284 38 T C -1.874 172.848 174.700 0.038 0.000 1.004 38 T CA -1.856 60.249 62.100 0.008 0.000 1.043 38 T CB 1.537 70.401 68.868 -0.007 0.000 1.013 38 T HN 0.309 nan 8.240 nan 0.000 0.518 39 P HA 0.037 nan 4.420 nan 0.000 0.219 39 P C 1.135 178.473 177.300 0.063 0.000 1.146 39 P CA 0.886 64.028 63.100 0.069 0.000 0.808 39 P CB -0.012 31.721 31.700 0.056 0.000 0.779 40 L N -1.516 119.731 121.223 0.041 0.000 2.592 40 L HA 0.110 4.436 4.340 -0.022 0.000 0.227 40 L C 0.867 177.756 176.870 0.033 0.000 1.127 40 L CA 0.070 54.932 54.840 0.036 0.000 0.884 40 L CB -0.362 41.711 42.059 0.024 0.000 1.065 40 L HN 0.018 nan 8.230 nan 0.000 0.457 41 E N 0.984 121.204 120.200 0.033 0.000 2.366 41 E HA 0.069 4.406 4.350 -0.022 0.000 0.266 41 E C -0.557 176.070 176.600 0.045 0.000 1.051 41 E CA -0.031 56.386 56.400 0.028 0.000 0.884 41 E CB 1.086 30.793 29.700 0.012 0.000 1.006 41 E HN -0.019 nan 8.360 nan 0.000 0.417 42 D N 2.716 123.144 120.400 0.045 0.000 2.505 42 D HA 0.303 4.930 4.640 -0.022 0.000 0.249 42 D C -1.062 175.285 176.300 0.078 0.000 1.082 42 D CA -0.527 53.508 54.000 0.060 0.000 0.839 42 D CB 0.986 41.817 40.800 0.051 0.000 1.317 42 D HN 0.331 nan 8.370 nan 0.000 0.497 43 I N 2.565 123.202 120.570 0.111 0.000 2.339 43 I HA 0.088 4.245 4.170 -0.022 0.000 0.290 43 I C 0.280 176.491 176.117 0.156 0.000 0.994 43 I CA -0.918 60.482 61.300 0.166 0.000 1.191 43 I CB 1.605 39.765 38.000 0.266 0.000 1.343 43 I HN 0.297 nan 8.210 nan 0.000 0.458 44 D N 5.162 125.650 120.400 0.146 0.000 2.586 44 D HA -0.112 4.514 4.640 -0.022 0.000 0.234 44 D C 0.864 177.244 176.300 0.133 0.000 1.132 44 D CA 0.483 54.554 54.000 0.119 0.000 0.860 44 D CB 0.828 41.693 40.800 0.109 0.000 1.159 44 D HN 0.406 nan 8.370 nan 0.000 0.490 45 D N 2.550 123.012 120.400 0.103 0.000 2.182 45 D HA -0.179 4.448 4.640 -0.022 0.000 0.201 45 D C 1.289 177.645 176.300 0.093 0.000 0.986 45 D CA 1.010 55.070 54.000 0.100 0.000 0.847 45 D CB -0.060 40.772 40.800 0.053 0.000 0.942 45 D HN 0.610 nan 8.370 nan 0.000 0.467 46 D N 0.088 120.535 120.400 0.078 0.000 2.219 46 D HA -0.138 4.488 4.640 -0.022 0.000 0.205 46 D C 1.832 178.188 176.300 0.093 0.000 0.970 46 D CA 0.818 54.860 54.000 0.070 0.000 0.851 46 D CB 0.139 40.972 40.800 0.055 0.000 0.943 46 D HN 0.220 nan 8.370 nan 0.000 0.488 47 E N -0.801 119.474 120.200 0.124 0.000 2.072 47 E HA -0.113 4.223 4.350 -0.022 0.000 0.190 47 E C 2.008 178.688 176.600 0.133 0.000 0.982 47 E CA 0.742 57.227 56.400 0.141 0.000 0.803 47 E CB 0.158 29.989 29.700 0.218 0.000 0.755 47 E HN 0.113 nan 8.360 nan 0.000 0.453 48 V N 1.371 121.394 119.914 0.181 0.000 2.343 48 V HA -0.257 3.850 4.120 -0.022 0.000 0.247 48 V C 2.574 178.804 176.094 0.227 0.000 1.051 48 V CA 2.127 64.573 62.300 0.243 0.000 1.036 48 V CB -0.633 31.380 31.823 0.317 0.000 0.654 48 V HN 0.308 nan 8.190 nan 0.000 0.451 49 R N 0.209 120.800 120.500 0.152 0.000 2.081 49 R HA -0.187 4.140 4.340 -0.022 0.000 0.235 49 R C 2.501 178.880 176.300 0.133 0.000 1.131 49 R CA 1.788 57.970 56.100 0.135 0.000 0.960 49 R CB -0.174 30.174 30.300 0.079 0.000 0.856 49 R HN 0.419 nan 8.270 nan 0.000 0.436 50 R N 0.105 120.661 120.500 0.093 0.000 2.092 50 R HA -0.027 4.300 4.340 -0.022 0.000 0.231 50 R C 2.377 178.693 176.300 0.028 0.000 1.119 50 R CA 1.584 57.715 56.100 0.052 0.000 0.970 50 R CB -0.285 30.038 30.300 0.039 0.000 0.864 50 R HN 0.281 nan 8.270 nan 0.000 0.440 51 I N -0.160 120.429 120.570 0.032 0.000 2.142 51 I HA -0.289 3.867 4.170 -0.022 0.000 0.240 51 I C 1.720 177.796 176.117 -0.069 0.000 1.078 51 I CA 1.414 62.678 61.300 -0.059 0.000 1.343 51 I CB -0.244 37.694 38.000 -0.104 0.000 1.046 51 I HN 0.060 nan 8.210 nan 0.000 0.405 52 F N 0.944 120.789 119.950 -0.175 0.000 2.216 52 F HA -0.172 4.354 4.527 -0.001 0.000 0.300 52 F C 2.545 178.232 175.800 -0.189 0.000 1.085 52 F CA 1.185 59.032 58.000 -0.255 0.000 1.326 52 F CB -0.881 37.920 39.000 -0.332 0.000 1.027 52 F HN 0.015 nan 8.300 nan 0.000 0.497 53 A N -0.538 122.316 122.820 0.056 0.000 1.902 53 A HA -0.214 4.092 4.320 -0.022 0.000 0.217 53 A C 2.186 179.730 177.584 -0.066 0.000 1.181 53 A CA 1.741 53.779 52.037 0.001 0.000 0.623 53 A CB -0.538 18.474 19.000 0.019 0.000 0.818 53 A HN 0.194 nan 8.150 nan 0.000 0.443 54 K N -0.233 120.115 120.400 -0.087 0.000 2.057 54 K HA -0.025 4.281 4.320 -0.022 0.000 0.206 54 K C 1.730 178.225 176.600 -0.174 0.000 1.050 54 K CA 1.495 57.714 56.287 -0.114 0.000 0.935 54 K CB -0.618 31.817 32.500 -0.109 0.000 0.715 54 K HN 0.202 nan 8.250 nan 0.000 0.439 55 V N 0.269 120.031 119.914 -0.254 0.000 2.332 55 V HA -0.249 3.858 4.120 -0.022 0.000 0.248 55 V C 2.343 178.222 176.094 -0.359 0.000 1.055 55 V CA 2.107 64.188 62.300 -0.365 0.000 1.038 55 V CB -0.703 30.793 31.823 -0.546 0.000 0.651 55 V HN 0.458 nan 8.190 nan 0.000 0.450 56 S N -0.461 115.074 115.700 -0.275 0.000 2.359 56 S HA -0.263 4.194 4.470 -0.022 0.000 0.224 56 S C 1.978 176.478 174.600 -0.168 0.000 1.035 56 S CA 2.104 60.176 58.200 -0.213 0.000 1.018 56 S CB -0.265 62.863 63.200 -0.121 0.000 0.876 56 S HN 0.735 nan 8.310 nan 0.000 0.448 57 E N 0.176 120.297 120.200 -0.132 0.000 2.106 57 E HA -0.092 4.245 4.350 -0.022 0.000 0.192 57 E C 2.277 178.811 176.600 -0.111 0.000 0.984 57 E CA 0.877 57.217 56.400 -0.100 0.000 0.806 57 E CB 0.005 29.660 29.700 -0.076 0.000 0.750 57 E HN 0.359 nan 8.360 nan 0.000 0.458 58 K N 0.064 120.380 120.400 -0.140 0.000 2.103 58 K HA -0.064 4.243 4.320 -0.022 0.000 0.204 58 K C 2.307 178.819 176.600 -0.147 0.000 1.052 58 K CA 1.625 57.833 56.287 -0.132 0.000 0.945 58 K CB -0.343 32.073 32.500 -0.141 0.000 0.722 58 K HN 0.270 nan 8.250 nan 0.000 0.443 59 T N -3.363 111.059 114.554 -0.219 0.000 3.037 59 T HA 0.183 4.520 4.350 -0.022 0.000 0.251 59 T C 1.414 176.019 174.700 -0.159 0.000 1.079 59 T CA 0.788 62.752 62.100 -0.228 0.000 1.067 59 T CB 0.296 68.892 68.868 -0.454 0.000 0.948 59 T HN 0.301 nan 8.240 nan 0.000 0.496 60 G N 1.551 110.265 108.800 -0.144 0.000 2.162 60 G HA2 -0.246 3.701 3.960 -0.022 0.000 0.260 60 G HA3 -0.246 3.701 3.960 -0.022 0.000 0.260 60 G C -0.093 174.752 174.900 -0.092 0.000 0.976 60 G CA 0.267 45.310 45.100 -0.096 0.000 0.655 60 G HN 0.682 nan 8.290 nan 0.000 0.533 61 K N 0.289 120.608 120.400 -0.135 0.000 2.110 61 K HA 0.420 4.726 4.320 -0.022 0.000 0.263 61 K C 0.131 176.680 176.600 -0.086 0.000 0.975 61 K CA -0.898 55.327 56.287 -0.104 0.000 0.895 61 K CB 0.630 33.050 32.500 -0.133 0.000 1.060 61 K HN 0.147 nan 8.250 nan 0.000 0.448 62 N N 0.626 119.304 118.700 -0.036 0.000 2.454 62 N HA -0.070 4.657 4.740 -0.022 0.000 0.254 62 N C 1.139 176.651 175.510 0.003 0.000 1.228 62 N CA -0.045 52.999 53.050 -0.010 0.000 0.900 62 N CB 0.722 39.218 38.487 0.016 0.000 1.089 62 N HN 0.291 nan 8.380 nan 0.000 0.449 63 V N 1.931 121.861 119.914 0.026 0.000 2.392 63 V HA -0.268 3.839 4.120 -0.022 0.000 0.249 63 V C 1.641 177.842 176.094 0.178 0.000 1.059 63 V CA 1.553 63.899 62.300 0.077 0.000 1.051 63 V CB -0.428 31.470 31.823 0.125 0.000 0.658 63 V HN 0.653 nan 8.190 nan 0.000 0.455 64 N N -0.073 118.727 118.700 0.167 0.000 2.244 64 N HA -0.173 4.554 4.740 -0.022 0.000 0.183 64 N C 1.897 177.517 175.510 0.182 0.000 1.016 64 N CA 1.443 54.615 53.050 0.204 0.000 0.866 64 N CB -0.216 38.346 38.487 0.126 0.000 0.980 64 N HN 0.715 nan 8.380 nan 0.000 0.430 65 E N 0.941 121.209 120.200 0.114 0.000 2.106 65 E HA -0.072 4.265 4.350 -0.022 0.000 0.192 65 E C 1.917 178.584 176.600 0.111 0.000 0.984 65 E CA 0.584 57.042 56.400 0.097 0.000 0.806 65 E CB -0.016 29.719 29.700 0.058 0.000 0.750 65 E HN 0.267 nan 8.360 nan 0.000 0.458 66 I N -0.218 120.396 120.570 0.073 0.000 2.179 66 I HA -0.248 3.908 4.170 -0.022 0.000 0.242 66 I C 1.999 178.157 176.117 0.068 0.000 1.088 66 I CA 1.236 62.559 61.300 0.038 0.000 1.357 66 I CB -0.383 37.530 38.000 -0.146 0.000 1.051 66 I HN 0.292 nan 8.210 nan 0.000 0.409 67 W N 0.777 122.157 121.300 0.134 0.000 2.342 67 W HA -0.237 4.420 4.660 -0.004 0.000 0.297 67 W C 2.849 179.435 176.519 0.112 0.000 1.213 67 W CA 0.798 58.187 57.345 0.074 0.000 1.251 67 W CB -0.216 29.214 29.460 -0.050 0.000 1.136 67 W HN 0.011 nan 8.180 nan 0.000 0.526 68 R N 1.104 121.792 120.500 0.313 0.000 2.073 68 R HA -0.156 4.171 4.340 -0.022 0.000 0.234 68 R C 1.753 178.148 176.300 0.158 0.000 1.134 68 R CA 2.050 58.274 56.100 0.206 0.000 0.952 68 R CB -0.713 29.671 30.300 0.141 0.000 0.850 68 R HN 0.220 nan 8.270 nan 0.000 0.433 69 E N -0.718 119.561 120.200 0.130 0.000 2.106 69 E HA -0.118 4.218 4.350 -0.022 0.000 0.192 69 E C 1.904 178.544 176.600 0.066 0.000 0.984 69 E CA 1.340 57.784 56.400 0.073 0.000 0.806 69 E CB 0.003 29.734 29.700 0.052 0.000 0.750 69 E HN 0.122 nan 8.360 nan 0.000 0.458 70 V N 1.003 120.981 119.914 0.108 0.000 2.427 70 V HA -0.165 3.941 4.120 -0.022 0.000 0.248 70 V C 2.345 178.589 176.094 0.250 0.000 1.051 70 V CA 1.963 64.329 62.300 0.109 0.000 1.048 70 V CB -0.807 31.035 31.823 0.031 0.000 0.666 70 V HN 0.394 nan 8.190 nan 0.000 0.456 71 G N -0.301 108.714 108.800 0.359 0.000 2.418 71 G HA2 -0.236 3.711 3.960 -0.022 0.000 0.217 71 G HA3 -0.236 3.711 3.960 -0.022 0.000 0.217 71 G C 1.749 176.707 174.900 0.098 0.000 1.158 71 G CA 0.632 45.867 45.100 0.224 0.000 0.771 71 G HN 0.414 nan 8.290 nan 0.000 0.545 72 R N -0.396 120.153 120.500 0.083 0.000 2.096 72 R HA -0.034 4.292 4.340 -0.022 0.000 0.235 72 R C 2.560 178.890 176.300 0.050 0.000 1.127 72 R CA 1.308 57.440 56.100 0.053 0.000 0.968 72 R CB -0.070 30.253 30.300 0.039 0.000 0.861 72 R HN 0.282 nan 8.270 nan 0.000 0.440 73 Q N -0.508 119.314 119.800 0.036 0.000 2.402 73 Q HA 0.020 4.347 4.340 -0.022 0.000 0.206 73 Q C 1.073 177.064 176.000 -0.015 0.000 0.919 73 Q CA 0.563 56.366 55.803 -0.000 0.000 0.923 73 Q CB 0.043 28.753 28.738 -0.046 0.000 1.048 73 Q HN 0.204 nan 8.270 nan 0.000 0.515 74 N N 0.853 119.570 118.700 0.028 0.000 2.396 74 N HA -0.050 4.676 4.740 -0.022 0.000 0.180 74 N C 1.461 176.925 175.510 -0.077 0.000 1.028 74 N CA 0.404 53.419 53.050 -0.058 0.000 0.893 74 N CB 0.098 38.638 38.487 0.088 0.000 0.967 74 N HN 0.085 nan 8.380 nan 0.000 0.440 75 I N 0.525 121.152 120.570 0.096 0.000 2.208 75 I HA -0.225 3.932 4.170 -0.022 0.000 0.245 75 I C 2.147 178.164 176.117 -0.167 0.000 1.097 75 I CA 1.105 62.506 61.300 0.169 0.000 1.363 75 I CB -0.961 37.129 38.000 0.150 0.000 1.051 75 I HN 0.157 nan 8.210 nan 0.000 0.413 76 K N 1.246 121.540 120.400 -0.177 0.000 2.026 76 K HA -0.138 4.169 4.320 -0.022 0.000 0.208 76 K C 2.062 178.536 176.600 -0.210 0.000 1.048 76 K CA 1.962 58.115 56.287 -0.224 0.000 0.929 76 K CB -0.705 31.765 32.500 -0.051 0.000 0.713 76 K HN 0.242 nan 8.250 nan 0.000 0.439 77 T N 0.370 114.802 114.554 -0.202 0.000 2.684 77 T HA -0.102 4.235 4.350 -0.022 0.000 0.267 77 T C 1.720 176.301 174.700 -0.199 0.000 1.036 77 T CA 1.648 63.570 62.100 -0.298 0.000 1.148 77 T CB -0.464 68.105 68.868 -0.499 0.000 0.863 77 T HN 0.197 nan 8.240 nan 0.000 0.436 78 F N 1.859 121.763 119.950 -0.077 0.000 2.126 78 F HA -0.188 4.333 4.527 -0.011 0.000 0.299 78 F C 2.966 178.846 175.800 0.133 0.000 1.096 78 F CA 1.045 59.144 58.000 0.166 0.000 1.255 78 F CB -0.366 38.814 39.000 0.299 0.000 0.997 78 F HN 0.232 nan 8.300 nan 0.000 0.479 79 S N -0.317 115.156 115.700 -0.378 0.000 2.419 79 S HA -0.201 4.255 4.470 -0.022 0.000 0.233 79 S C 1.541 176.063 174.600 -0.131 0.000 1.016 79 S CA 1.465 59.099 58.200 -0.943 0.000 0.974 79 S CB -0.448 61.880 63.200 -1.454 0.000 0.786 79 S HN 0.515 nan 8.310 nan 0.000 0.492 80 E N -0.590 119.662 120.200 0.087 0.000 2.140 80 E HA 0.038 4.375 4.350 -0.022 0.000 0.191 80 E C 1.391 178.263 176.600 0.453 0.000 0.973 80 E CA 0.724 57.281 56.400 0.260 0.000 0.829 80 E CB -0.066 29.818 29.700 0.307 0.000 0.781 80 E HN 0.663 nan 8.360 nan 0.000 0.466 81 W N -0.581 120.843 121.300 0.206 0.000 2.704 81 W HA 0.166 4.808 4.660 -0.030 0.000 0.266 81 W C 0.358 176.908 176.519 0.052 0.000 1.266 81 W CA -0.010 57.428 57.345 0.154 0.000 1.377 81 W CB 0.137 29.767 29.460 0.283 0.000 1.082 81 W HN -0.099 nan 8.180 nan 0.000 0.608 82 F N 1.414 121.699 119.950 0.558 0.000 2.542 82 F HA 0.305 4.816 4.527 -0.026 0.000 0.323 82 F C -1.375 174.781 175.800 0.593 0.000 1.411 82 F CA -2.608 55.734 58.000 0.570 0.000 1.124 82 F CB 0.164 39.582 39.000 0.697 0.000 1.331 82 F HN -0.280 nan 8.300 nan 0.000 0.560 83 P HA -0.218 nan 4.420 nan 0.000 0.217 83 P C 1.647 179.195 177.300 0.414 0.000 1.148 83 P CA 1.716 65.069 63.100 0.421 0.000 0.828 83 P CB 0.157 31.992 31.700 0.225 0.000 0.783 84 S N -1.381 114.463 115.700 0.239 0.000 2.442 84 S HA -0.171 4.285 4.470 -0.022 0.000 0.236 84 S C 1.857 176.454 174.600 -0.004 0.000 1.007 84 S CA 0.646 58.874 58.200 0.046 0.000 0.965 84 S CB -1.668 61.450 63.200 -0.136 0.000 0.773 84 S HN 0.163 nan 8.310 nan 0.000 0.504 85 Y N 0.148 120.609 120.300 0.268 0.000 2.583 85 Y HA 0.289 4.825 4.550 -0.023 0.000 0.293 85 Y C 1.295 177.182 175.900 -0.021 0.000 1.157 85 Y CA 0.154 58.300 58.100 0.076 0.000 1.315 85 Y CB -0.226 38.195 38.460 -0.065 0.000 1.021 85 Y HN 0.272 nan 8.280 nan 0.000 0.536 86 F N -0.985 119.199 119.950 0.389 0.000 2.468 86 F HA 0.440 4.956 4.527 -0.019 0.000 0.250 86 F C 1.587 177.545 175.800 0.263 0.000 0.990 86 F CA 0.065 58.267 58.000 0.337 0.000 1.043 86 F CB -0.992 38.128 39.000 0.201 0.000 1.184 86 F HN -0.269 nan 8.300 nan 0.000 0.690 87 A N 1.078 124.139 122.820 0.401 0.000 2.049 87 A HA 0.102 4.408 4.320 -0.022 0.000 0.263 87 A C 1.530 179.233 177.584 0.198 0.000 1.316 87 A CA 1.115 53.295 52.037 0.238 0.000 0.759 87 A CB -1.897 17.206 19.000 0.173 0.000 1.141 87 A HN 1.753 nan 8.150 nan 0.000 0.325 88 G N -0.517 108.398 108.800 0.191 0.000 2.184 88 G HA2 -0.342 3.605 3.960 -0.022 0.000 0.264 88 G HA3 -0.342 3.605 3.960 -0.022 0.000 0.264 88 G C 0.449 175.472 174.900 0.206 0.000 0.975 88 G CA 0.893 46.087 45.100 0.156 0.000 0.642 88 G HN 1.137 nan 8.290 nan 0.000 0.536 89 R N 0.671 121.348 120.500 0.294 0.000 2.784 89 R HA 0.388 4.714 4.340 -0.022 0.000 0.266 89 R C 1.177 177.695 176.300 0.363 0.000 1.044 89 R CA 0.242 56.520 56.100 0.296 0.000 1.151 89 R CB 0.293 30.794 30.300 0.336 0.000 1.037 89 R HN 0.621 nan 8.270 nan 0.000 0.478 90 R N 1.280 121.885 120.500 0.175 0.000 2.532 90 R HA 0.117 4.443 4.340 -0.022 0.000 0.272 90 R C 0.978 177.188 176.300 -0.149 0.000 1.032 90 R CA -0.871 55.280 56.100 0.086 0.000 1.089 90 R CB 0.366 30.657 30.300 -0.014 0.000 1.098 90 R HN 0.404 nan 8.270 nan 0.000 0.526 91 L N 2.319 123.369 121.223 -0.289 0.000 2.013 91 L HA -0.195 4.132 4.340 -0.022 0.000 0.212 91 L C 2.085 178.877 176.870 -0.130 0.000 1.073 91 L CA 1.771 56.325 54.840 -0.477 0.000 0.753 91 L CB -0.553 41.449 42.059 -0.095 0.000 0.890 91 L HN 0.707 nan 8.230 nan 0.000 0.432 92 V N 0.040 119.874 119.914 -0.134 0.000 2.343 92 V HA -0.331 3.775 4.120 -0.022 0.000 0.247 92 V C 2.255 178.309 176.094 -0.066 0.000 1.051 92 V CA 2.460 64.665 62.300 -0.159 0.000 1.036 92 V CB -0.539 30.916 31.823 -0.614 0.000 0.654 92 V HN 0.710 nan 8.190 nan 0.000 0.451 93 N N -0.886 117.770 118.700 -0.073 0.000 2.142 93 N HA -0.187 4.540 4.740 -0.022 0.000 0.186 93 N C 1.882 177.409 175.510 0.029 0.000 1.023 93 N CA 1.534 54.581 53.050 -0.006 0.000 0.852 93 N CB -0.300 38.197 38.487 0.017 0.000 0.998 93 N HN 0.554 nan 8.380 nan 0.000 0.424 94 F N 2.475 122.331 119.950 -0.158 0.000 2.043 94 F HA -0.159 4.355 4.527 -0.023 0.000 0.297 94 F C 2.036 177.765 175.800 -0.118 0.000 1.121 94 F CA 1.359 59.253 58.000 -0.176 0.000 1.199 94 F CB -0.512 38.238 39.000 -0.416 0.000 0.968 94 F HN -0.068 nan 8.300 nan 0.000 0.478 95 L N -0.365 120.823 121.223 -0.059 0.000 2.012 95 L HA -0.292 4.035 4.340 -0.022 0.000 0.210 95 L C 2.546 179.364 176.870 -0.088 0.000 1.073 95 L CA 1.770 56.554 54.840 -0.094 0.000 0.748 95 L CB -0.721 41.377 42.059 0.066 0.000 0.891 95 L HN 0.246 nan 8.230 nan 0.000 0.431 96 M N -1.156 118.432 119.600 -0.021 0.000 2.460 96 M HA -0.187 4.280 4.480 -0.022 0.000 0.263 96 M C 2.144 178.420 176.300 -0.040 0.000 1.071 96 M CA 1.355 56.655 55.300 -0.000 0.000 1.096 96 M CB -0.141 32.491 32.600 0.053 0.000 1.408 96 M HN 0.368 nan 8.290 nan 0.000 0.463 97 M N -0.166 119.377 119.600 -0.095 0.000 2.476 97 M HA -0.055 4.412 4.480 -0.022 0.000 0.262 97 M C 1.746 177.968 176.300 -0.130 0.000 1.111 97 M CA 0.731 55.974 55.300 -0.095 0.000 1.127 97 M CB 0.182 32.728 32.600 -0.090 0.000 1.376 97 M HN 0.149 nan 8.290 nan 0.000 0.465 98 M N 0.491 119.967 119.600 -0.205 0.000 2.108 98 M HA -0.241 4.226 4.480 -0.022 0.000 0.261 98 M C 1.566 177.891 176.300 0.042 0.000 1.066 98 M CA 1.954 57.172 55.300 -0.138 0.000 1.107 98 M CB -1.601 30.887 32.600 -0.187 0.000 1.356 98 M HN 0.374 nan 8.290 nan 0.000 0.406 99 D N 0.167 120.556 120.400 -0.018 0.000 2.104 99 D HA -0.231 4.395 4.640 -0.022 0.000 0.194 99 D C 1.902 178.224 176.300 0.036 0.000 0.994 99 D CA 1.725 55.723 54.000 -0.004 0.000 0.830 99 D CB 0.059 40.844 40.800 -0.025 0.000 0.959 99 D HN 0.284 nan 8.370 nan 0.000 0.452 100 E N -0.297 119.912 120.200 0.015 0.000 2.077 100 E HA -0.118 4.219 4.350 -0.022 0.000 0.193 100 E C 2.065 178.680 176.600 0.025 0.000 0.989 100 E CA 0.828 57.239 56.400 0.020 0.000 0.800 100 E CB -0.395 29.313 29.700 0.013 0.000 0.746 100 E HN 0.224 nan 8.360 nan 0.000 0.452 101 V N 0.457 120.372 119.914 0.001 0.000 2.332 101 V HA -0.280 3.827 4.120 -0.022 0.000 0.248 101 V C 1.955 177.962 176.094 -0.144 0.000 1.055 101 V CA 2.362 64.612 62.300 -0.084 0.000 1.038 101 V CB -0.678 30.984 31.823 -0.268 0.000 0.651 101 V HN 0.397 nan 8.190 nan 0.000 0.450 102 H N -0.699 118.301 119.070 -0.116 0.000 2.423 102 H HA -0.010 4.532 4.556 -0.023 0.000 0.297 102 H C 2.102 177.411 175.328 -0.031 0.000 1.075 102 H CA 1.344 57.346 56.048 -0.077 0.000 1.342 102 H CB -0.226 29.507 29.762 -0.047 0.000 1.395 102 H HN 0.290 nan 8.280 nan 0.000 0.530 103 L N -0.091 121.182 121.223 0.084 0.000 2.109 103 L HA -0.177 4.150 4.340 -0.022 0.000 0.207 103 L C 2.323 179.214 176.870 0.035 0.000 1.086 103 L CA 1.163 56.034 54.840 0.052 0.000 0.760 103 L CB -0.333 41.748 42.059 0.037 0.000 0.910 103 L HN 0.332 nan 8.230 nan 0.000 0.437 104 Q N 0.017 119.833 119.800 0.027 0.000 2.050 104 Q HA -0.178 4.149 4.340 -0.022 0.000 0.202 104 Q C 2.228 178.249 176.000 0.035 0.000 0.980 104 Q CA 1.354 57.178 55.803 0.035 0.000 0.840 104 Q CB -0.108 28.662 28.738 0.053 0.000 0.898 104 Q HN 0.503 nan 8.270 nan 0.000 0.424 105 L N 0.262 121.487 121.223 0.003 0.000 2.551 105 L HA -0.049 4.278 4.340 -0.022 0.000 0.228 105 L C 1.741 178.625 176.870 0.023 0.000 1.153 105 L CA 1.037 55.883 54.840 0.010 0.000 0.851 105 L CB -0.256 41.760 42.059 -0.071 0.000 0.959 105 L HN 0.348 nan 8.230 nan 0.000 0.451 106 T N -6.377 108.193 114.554 0.026 0.000 3.040 106 T HA 0.087 4.424 4.350 -0.022 0.000 0.266 106 T C 1.650 176.373 174.700 0.039 0.000 1.005 106 T CA -0.477 61.646 62.100 0.038 0.000 0.906 106 T CB 0.288 69.185 68.868 0.048 0.000 1.082 106 T HN -0.122 nan 8.240 nan 0.000 0.531 107 K N 1.535 121.957 120.400 0.037 0.000 2.034 107 K HA 0.031 4.338 4.320 -0.022 0.000 0.214 107 K C 1.066 177.686 176.600 0.032 0.000 1.051 107 K CA 1.266 57.573 56.287 0.034 0.000 0.931 107 K CB -0.210 32.311 32.500 0.034 0.000 0.715 107 K HN 0.347 nan 8.250 nan 0.000 0.446 108 M N 1.356 120.976 119.600 0.034 0.000 2.989 108 M HA 0.192 4.658 4.480 -0.022 0.000 0.307 108 M C -0.559 175.761 176.300 0.032 0.000 1.224 108 M CA -0.291 55.028 55.300 0.031 0.000 0.984 108 M CB 0.107 32.725 32.600 0.030 0.000 1.264 108 M HN -0.168 nan 8.290 nan 0.000 0.525 109 I N 0.586 121.177 120.570 0.034 0.000 2.359 109 I HA 0.201 4.357 4.170 -0.022 0.000 0.294 109 I C 1.333 177.469 176.117 0.031 0.000 0.987 109 I CA -0.224 61.097 61.300 0.035 0.000 1.225 109 I CB 1.419 39.444 38.000 0.041 0.000 1.366 109 I HN 0.366 nan 8.210 nan 0.000 0.466 110 K N 4.436 124.854 120.400 0.029 0.000 2.063 110 K HA -0.301 4.006 4.320 -0.022 0.000 0.225 110 K C 1.485 178.099 176.600 0.024 0.000 0.954 110 K CA 2.380 58.682 56.287 0.026 0.000 0.988 110 K CB -0.574 31.942 32.500 0.027 0.000 0.842 110 K HN 0.886 nan 8.250 nan 0.000 0.475 111 G N -0.406 108.409 108.800 0.026 0.000 2.673 111 G HA2 0.358 4.304 3.960 -0.022 0.000 0.208 111 G HA3 0.358 4.304 3.960 -0.022 0.000 0.208 111 G C -0.205 174.711 174.900 0.027 0.000 1.128 111 G CA 0.312 45.425 45.100 0.023 0.000 0.805 111 G HN 0.714 nan 8.290 nan 0.000 0.526 112 A N -0.006 122.833 122.820 0.032 0.000 1.524 112 A HA 0.159 4.465 4.320 -0.022 0.000 0.196 112 A C 0.559 178.167 177.584 0.040 0.000 1.263 112 A CA 1.069 53.129 52.037 0.038 0.000 0.624 112 A CB -2.044 16.978 19.000 0.036 0.000 1.151 112 A HN 1.677 nan 8.150 nan 0.000 0.179 113 T N 1.667 116.247 114.554 0.044 0.000 3.583 113 T HA 0.617 4.954 4.350 -0.022 0.000 0.266 113 T C -1.812 172.922 174.700 0.057 0.000 1.296 113 T CA -0.338 61.789 62.100 0.046 0.000 1.668 113 T CB 1.071 69.952 68.868 0.021 0.000 0.832 113 T HN 0.886 nan 8.240 nan 0.000 0.649 114 P HA 0.399 nan 4.420 nan 0.000 0.274 114 P C -2.562 174.773 177.300 0.058 0.000 1.231 114 P CA -1.268 61.890 63.100 0.097 0.000 0.790 114 P CB 0.424 32.194 31.700 0.118 0.000 0.951 115 P HA 0.195 nan 4.420 nan 0.000 0.275 115 P C -0.317 176.916 177.300 -0.110 0.000 1.228 115 P CA -0.185 62.880 63.100 -0.059 0.000 0.786 115 P CB 0.716 32.451 31.700 0.058 0.000 0.927 116 R N 2.380 122.776 120.500 -0.174 0.000 2.368 116 R HA 0.451 4.778 4.340 -0.022 0.000 0.302 116 R C 0.174 176.381 176.300 -0.154 0.000 1.002 116 R CA -0.677 55.339 56.100 -0.141 0.000 0.929 116 R CB 0.477 30.693 30.300 -0.140 0.000 1.073 116 R HN 0.546 nan 8.270 nan 0.000 0.464 117 L N 3.980 125.138 121.223 -0.107 0.000 3.059 117 L HA 0.423 4.750 4.340 -0.022 0.000 0.298 117 L C 0.096 176.955 176.870 -0.018 0.000 1.304 117 L CA -0.248 54.563 54.840 -0.047 0.000 0.855 117 L CB 0.337 42.359 42.059 -0.061 0.000 1.266 117 L HN 0.443 nan 8.230 nan 0.000 0.572 118 I N 1.750 122.298 120.570 -0.037 0.000 2.741 118 I HA 0.054 4.211 4.170 -0.022 0.000 0.288 118 I C 0.888 177.007 176.117 0.003 0.000 1.192 118 I CA 0.510 61.795 61.300 -0.025 0.000 1.426 118 I CB 0.615 38.590 38.000 -0.042 0.000 1.367 118 I HN 0.343 nan 8.210 nan 0.000 0.563 119 A N 7.944 130.771 122.820 0.011 0.000 2.355 119 A HA 0.827 5.134 4.320 -0.022 0.000 0.324 119 A C -0.604 176.986 177.584 0.011 0.000 1.117 119 A CA -0.692 51.366 52.037 0.035 0.000 0.785 119 A CB 1.285 20.323 19.000 0.063 0.000 1.254 119 A HN 0.770 nan 8.150 nan 0.000 0.453 120 K N 1.383 121.785 120.400 0.005 0.000 2.525 120 K HA 0.639 4.946 4.320 -0.022 0.000 0.254 120 K C -3.361 173.183 176.600 -0.094 0.000 0.934 120 K CA -1.820 54.434 56.287 -0.055 0.000 0.802 120 K CB 2.001 34.466 32.500 -0.059 0.000 1.295 120 K HN 0.265 nan 8.250 nan 0.000 0.433 121 P HA -0.042 nan 4.420 nan 0.000 0.268 121 P C 0.201 177.364 177.300 -0.228 0.000 1.205 121 P CA -0.552 62.284 63.100 -0.440 0.000 0.771 121 P CB 0.907 31.942 31.700 -1.108 0.000 0.858 122 V N -0.540 119.307 119.914 -0.112 0.000 3.382 122 V HA 0.782 4.889 4.120 -0.022 0.000 0.296 122 V C 0.085 176.174 176.094 -0.009 0.000 1.529 122 V CA 0.288 62.561 62.300 -0.045 0.000 1.048 122 V CB -0.293 31.531 31.823 0.002 0.000 0.878 122 V HN 0.605 nan 8.190 nan 0.000 0.442 123 A N -0.160 122.655 122.820 -0.009 0.000 2.544 123 A HA 0.574 4.881 4.320 -0.022 0.000 0.291 123 A C 0.223 177.851 177.584 0.074 0.000 1.055 123 A CA -0.030 52.030 52.037 0.039 0.000 0.651 123 A CB 0.632 19.685 19.000 0.088 0.000 1.296 123 A HN -0.066 nan 8.150 nan 0.000 0.431 124 K N -0.028 120.410 120.400 0.063 0.000 2.209 124 K HA -0.126 4.180 4.320 -0.022 0.000 0.204 124 K C 0.213 176.905 176.600 0.154 0.000 1.048 124 K CA 1.826 58.167 56.287 0.090 0.000 0.940 124 K CB 0.021 32.560 32.500 0.064 0.000 0.729 124 K HN 0.729 nan 8.250 nan 0.000 0.451 125 D N -1.379 119.120 120.400 0.165 0.000 2.535 125 D HA 0.207 4.834 4.640 -0.022 0.000 0.229 125 D C -0.315 176.189 176.300 0.340 0.000 1.238 125 D CA -0.285 53.827 54.000 0.186 0.000 0.824 125 D CB 0.517 41.406 40.800 0.147 0.000 1.045 125 D HN 0.018 nan 8.370 nan 0.000 0.500 126 A N 0.430 123.464 122.820 0.357 0.000 2.606 126 A HA 0.730 5.036 4.320 -0.022 0.000 0.293 126 A C -1.121 176.679 177.584 0.359 0.000 1.082 126 A CA -0.997 51.263 52.037 0.371 0.000 0.685 126 A CB 1.351 20.466 19.000 0.191 0.000 1.284 126 A HN 0.332 nan 8.150 nan 0.000 0.408 127 I N -2.446 118.317 120.570 0.320 0.000 3.074 127 I HA 0.775 4.932 4.170 -0.022 0.000 0.310 127 I C -0.811 175.382 176.117 0.127 0.000 1.153 127 I CA -0.668 60.769 61.300 0.229 0.000 0.993 127 I CB 2.355 40.545 38.000 0.317 0.000 1.237 127 I HN 0.604 nan 8.210 nan 0.000 0.443 128 E N 3.824 124.071 120.200 0.078 0.000 2.145 128 E HA 0.468 4.805 4.350 -0.022 0.000 0.270 128 E C -1.380 175.259 176.600 0.065 0.000 0.906 128 E CA -0.745 55.688 56.400 0.056 0.000 0.761 128 E CB 2.372 32.087 29.700 0.026 0.000 1.116 128 E HN 0.576 nan 8.360 nan 0.000 0.408 129 M N 3.368 123.023 119.600 0.092 0.000 2.243 129 M HA 0.269 4.736 4.480 -0.022 0.000 0.324 129 M C -1.080 175.297 176.300 0.129 0.000 1.031 129 M CA -0.442 54.934 55.300 0.127 0.000 0.949 129 M CB 1.306 34.022 32.600 0.193 0.000 1.615 129 M HN 0.380 nan 8.290 nan 0.000 0.430 130 E N 4.018 124.250 120.200 0.054 0.000 2.145 130 E HA 0.194 4.530 4.350 -0.022 0.000 0.270 130 E C -2.076 174.467 176.600 -0.095 0.000 0.906 130 E CA -0.642 55.745 56.400 -0.022 0.000 0.761 130 E CB 1.230 30.900 29.700 -0.049 0.000 1.116 130 E HN 0.681 nan 8.360 nan 0.000 0.408 131 Y N 4.677 124.731 120.300 -0.410 0.000 2.327 131 Y HA 0.444 4.982 4.550 -0.021 0.000 0.336 131 Y C -1.418 174.315 175.900 -0.278 0.000 1.035 131 Y CA -0.396 57.366 58.100 -0.564 0.000 1.165 131 Y CB 0.889 38.595 38.460 -1.257 0.000 1.181 131 Y HN 0.237 nan 8.280 nan 0.000 0.494 132 V N 6.076 125.539 119.914 -0.753 0.000 2.569 132 V HA 0.612 4.718 4.120 -0.022 0.000 0.301 132 V C -0.793 174.936 176.094 -0.607 0.000 1.044 132 V CA -0.471 61.498 62.300 -0.552 0.000 0.874 132 V CB 1.317 32.969 31.823 -0.285 0.000 1.002 132 V HN 0.818 nan 8.190 nan 0.000 0.424 133 S N 3.331 118.737 115.700 -0.491 0.000 2.565 133 S HA 0.387 4.844 4.470 -0.022 0.000 0.274 133 S C 0.176 174.690 174.600 -0.142 0.000 1.144 133 S CA -0.687 57.354 58.200 -0.264 0.000 0.849 133 S CB 1.997 64.957 63.200 -0.400 0.000 1.103 133 S HN 0.664 nan 8.310 nan 0.000 0.455 134 K N 1.212 121.497 120.400 -0.192 0.000 2.365 134 K HA 0.095 4.401 4.320 -0.022 0.000 0.199 134 K C 1.580 178.073 176.600 -0.180 0.000 1.045 134 K CA 0.483 56.591 56.287 -0.298 0.000 0.962 134 K CB -0.015 32.253 32.500 -0.387 0.000 0.759 134 K HN 0.450 nan 8.250 nan 0.000 0.469 135 R N 0.816 121.248 120.500 -0.112 0.000 2.240 135 R HA 0.016 4.343 4.340 -0.022 0.000 0.203 135 R C 0.463 176.683 176.300 -0.133 0.000 1.011 135 R CA 0.117 56.155 56.100 -0.103 0.000 1.007 135 R CB -0.070 30.189 30.300 -0.068 0.000 0.911 135 R HN 0.054 nan 8.270 nan 0.000 0.468 136 K N 1.123 121.479 120.400 -0.073 0.000 3.156 136 K HA -0.179 4.128 4.320 -0.022 0.000 0.266 136 K C -0.507 175.863 176.600 -0.382 0.000 0.966 136 K CA 0.480 56.602 56.287 -0.274 0.000 0.719 136 K CB -0.879 31.358 32.500 -0.439 0.000 1.333 136 K HN 0.224 nan 8.250 nan 0.000 0.468 137 M N 1.877 121.366 119.600 -0.186 0.000 3.652 137 M HA 0.082 4.548 4.480 -0.022 0.000 0.208 137 M C 0.564 176.710 176.300 -0.255 0.000 1.307 137 M CA -0.259 54.833 55.300 -0.347 0.000 1.524 137 M CB 0.044 32.413 32.600 -0.385 0.000 1.067 137 M HN 0.245 nan 8.290 nan 0.000 0.590 138 Y N -0.006 120.136 120.300 -0.264 0.000 2.165 138 Y HA -0.296 4.240 4.550 -0.023 0.000 0.286 138 Y C 2.108 177.979 175.900 -0.048 0.000 1.155 138 Y CA 0.447 58.434 58.100 -0.188 0.000 1.164 138 Y CB 0.001 38.421 38.460 -0.067 0.000 0.978 138 Y HN 0.509 nan 8.280 nan 0.000 0.513 139 D N -0.584 119.901 120.400 0.141 0.000 2.144 139 D HA -0.193 4.434 4.640 -0.022 0.000 0.200 139 D C 1.765 178.170 176.300 0.175 0.000 0.978 139 D CA 1.206 55.297 54.000 0.151 0.000 0.833 139 D CB -0.289 40.616 40.800 0.176 0.000 0.961 139 D HN 0.346 nan 8.370 nan 0.000 0.470 140 Y N 1.021 121.319 120.300 -0.004 0.000 2.163 140 Y HA -0.226 4.309 4.550 -0.025 0.000 0.288 140 Y C 2.086 178.015 175.900 0.048 0.000 1.136 140 Y CA 1.015 59.132 58.100 0.029 0.000 1.147 140 Y CB -0.818 37.547 38.460 -0.158 0.000 0.987 140 Y HN -0.121 nan 8.280 nan 0.000 0.509 141 F N 0.444 120.257 119.950 -0.228 0.000 2.065 141 F HA -0.297 4.216 4.527 -0.022 0.000 0.298 141 F C 2.019 177.697 175.800 -0.203 0.000 1.112 141 F CA 2.135 59.943 58.000 -0.319 0.000 1.212 141 F CB -0.828 37.880 39.000 -0.486 0.000 0.975 141 F HN 0.068 nan 8.300 nan 0.000 0.476 142 L N -0.188 120.915 121.223 -0.200 0.000 2.083 142 L HA -0.134 4.192 4.340 -0.022 0.000 0.209 142 L C 2.802 179.554 176.870 -0.196 0.000 1.083 142 L CA 1.297 55.986 54.840 -0.253 0.000 0.752 142 L CB -1.611 40.419 42.059 -0.048 0.000 0.899 142 L HN 0.384 nan 8.230 nan 0.000 0.433 143 G N 0.083 108.823 108.800 -0.100 0.000 2.422 143 G HA2 -0.193 3.753 3.960 -0.022 0.000 0.218 143 G HA3 -0.193 3.753 3.960 -0.022 0.000 0.218 143 G C 1.642 176.492 174.900 -0.085 0.000 1.146 143 G CA 0.419 45.491 45.100 -0.046 0.000 0.769 143 G HN 0.220 nan 8.290 nan 0.000 0.547 144 L N 0.067 121.175 121.223 -0.191 0.000 2.083 144 L HA 0.010 4.337 4.340 -0.022 0.000 0.209 144 L C 2.795 179.618 176.870 -0.078 0.000 1.083 144 L CA 0.580 55.341 54.840 -0.131 0.000 0.752 144 L CB -0.266 41.647 42.059 -0.243 0.000 0.899 144 L HN 0.205 nan 8.230 nan 0.000 0.433 145 I N -0.414 120.022 120.570 -0.223 0.000 2.252 145 I HA -0.259 3.898 4.170 -0.022 0.000 0.245 145 I C 2.390 178.462 176.117 -0.076 0.000 1.102 145 I CA 1.284 62.471 61.300 -0.188 0.000 1.385 145 I CB -0.242 37.538 38.000 -0.367 0.000 1.064 145 I HN 0.264 nan 8.210 nan 0.000 0.414 146 E N 0.836 120.989 120.200 -0.078 0.000 2.051 146 E HA -0.175 4.162 4.350 -0.022 0.000 0.192 146 E C 2.296 178.919 176.600 0.038 0.000 0.991 146 E CA 1.307 57.692 56.400 -0.025 0.000 0.799 146 E CB -0.380 29.305 29.700 -0.025 0.000 0.748 146 E HN 0.576 nan 8.360 nan 0.000 0.449 147 G N 0.331 109.165 108.800 0.057 0.000 2.432 147 G HA2 -0.246 3.701 3.960 -0.022 0.000 0.219 147 G HA3 -0.246 3.701 3.960 -0.022 0.000 0.219 147 G C 1.658 176.683 174.900 0.209 0.000 1.135 147 G CA 0.800 45.969 45.100 0.115 0.000 0.767 147 G HN 0.142 nan 8.290 nan 0.000 0.550 148 S N 0.329 116.165 115.700 0.227 0.000 2.368 148 S HA -0.118 4.339 4.470 -0.022 0.000 0.224 148 S C 2.574 177.414 174.600 0.401 0.000 1.029 148 S CA 1.326 59.752 58.200 0.377 0.000 0.988 148 S CB -0.281 63.111 63.200 0.320 0.000 0.838 148 S HN 0.445 nan 8.310 nan 0.000 0.462 149 S N 1.134 116.958 115.700 0.207 0.000 2.359 149 S HA -0.125 4.332 4.470 -0.022 0.000 0.224 149 S C 1.861 176.567 174.600 0.175 0.000 1.035 149 S CA 1.451 59.744 58.200 0.154 0.000 1.018 149 S CB -0.198 63.028 63.200 0.044 0.000 0.876 149 S HN 0.378 nan 8.310 nan 0.000 0.448 150 K N -0.458 120.034 120.400 0.153 0.000 2.057 150 K HA 0.009 4.316 4.320 -0.022 0.000 0.206 150 K C 1.805 178.480 176.600 0.126 0.000 1.050 150 K CA 1.496 57.852 56.287 0.115 0.000 0.935 150 K CB -0.389 32.166 32.500 0.092 0.000 0.715 150 K HN 0.460 nan 8.250 nan 0.000 0.439 151 F N -0.077 119.905 119.950 0.053 0.000 2.113 151 F HA -0.119 4.394 4.527 -0.024 0.000 0.297 151 F C 1.324 177.039 175.800 -0.141 0.000 1.103 151 F CA 1.409 59.369 58.000 -0.066 0.000 1.248 151 F CB -0.062 38.870 39.000 -0.113 0.000 0.999 151 F HN -0.067 nan 8.300 nan 0.000 0.475 152 F N 0.765 120.744 119.950 0.047 0.000 2.811 152 F HA 0.136 4.650 4.527 -0.022 0.000 0.301 152 F C 1.018 176.784 175.800 -0.056 0.000 1.151 152 F CA 0.405 58.386 58.000 -0.032 0.000 1.412 152 F CB -0.618 38.435 39.000 0.088 0.000 1.113 152 F HN -0.154 nan 8.300 nan 0.000 0.579 153 K N 1.082 121.529 120.400 0.079 0.000 3.096 153 K HA -0.236 4.071 4.320 -0.022 0.000 0.266 153 K C -0.797 175.854 176.600 0.085 0.000 1.043 153 K CA 0.633 56.944 56.287 0.040 0.000 0.758 153 K CB -1.777 30.705 32.500 -0.031 0.000 1.260 153 K HN 0.450 nan 8.250 nan 0.000 0.481 154 E N 1.253 121.534 120.200 0.134 0.000 2.220 154 E HA 0.123 4.460 4.350 -0.022 0.000 0.256 154 E C -0.632 176.022 176.600 0.091 0.000 0.881 154 E CA -0.574 55.907 56.400 0.134 0.000 0.766 154 E CB 1.638 31.459 29.700 0.201 0.000 1.187 154 E HN 0.197 nan 8.360 nan 0.000 0.419 155 E N 4.599 124.834 120.200 0.058 0.000 2.384 155 E HA 0.207 4.544 4.350 -0.022 0.000 0.266 155 E C -0.393 176.187 176.600 -0.033 0.000 1.012 155 E CA 0.009 56.417 56.400 0.014 0.000 0.901 155 E CB 0.558 30.267 29.700 0.015 0.000 0.967 155 E HN 0.525 nan 8.360 nan 0.000 0.435 156 I N -0.098 120.413 120.570 -0.099 0.000 3.191 156 I HA 0.542 4.699 4.170 -0.022 0.000 0.313 156 I C -1.054 174.971 176.117 -0.153 0.000 1.193 156 I CA -1.034 60.135 61.300 -0.219 0.000 0.968 156 I CB 2.272 40.031 38.000 -0.402 0.000 1.262 156 I HN 0.438 nan 8.210 nan 0.000 0.456 157 S N 1.826 117.424 115.700 -0.169 0.000 2.521 157 S HA 0.813 5.269 4.470 -0.022 0.000 0.295 157 S C -0.936 173.591 174.600 -0.122 0.000 1.098 157 S CA -0.612 57.524 58.200 -0.107 0.000 0.999 157 S CB 1.780 64.939 63.200 -0.068 0.000 1.034 157 S HN 0.581 nan 8.310 nan 0.000 0.483 158 V N 2.864 122.722 119.914 -0.093 0.000 2.378 158 V HA 0.554 4.661 4.120 -0.022 0.000 0.288 158 V C -0.164 175.899 176.094 -0.051 0.000 1.016 158 V CA -0.475 61.774 62.300 -0.085 0.000 0.840 158 V CB 1.211 32.976 31.823 -0.097 0.000 0.994 158 V HN 1.017 nan 8.190 nan 0.000 0.431 159 E N 3.683 123.861 120.200 -0.037 0.000 2.187 159 E HA 0.365 4.702 4.350 -0.022 0.000 0.268 159 E C -0.663 175.928 176.600 -0.014 0.000 0.896 159 E CA -0.615 55.772 56.400 -0.022 0.000 0.766 159 E CB 1.796 31.486 29.700 -0.015 0.000 1.142 159 E HN 0.791 nan 8.360 nan 0.000 0.408 160 E N 3.561 123.752 120.200 -0.016 0.000 2.257 160 E HA 0.084 4.421 4.350 -0.022 0.000 0.278 160 E C 0.219 176.809 176.600 -0.017 0.000 1.049 160 E CA -0.247 56.142 56.400 -0.019 0.000 0.876 160 E CB 1.193 30.874 29.700 -0.032 0.000 1.035 160 E HN 0.434 nan 8.360 nan 0.000 0.419 161 V N 4.452 124.357 119.914 -0.015 0.000 2.500 161 V HA -0.003 4.104 4.120 -0.022 0.000 0.243 161 V C 0.364 176.447 176.094 -0.019 0.000 1.039 161 V CA 1.413 63.705 62.300 -0.012 0.000 1.053 161 V CB -0.550 31.269 31.823 -0.007 0.000 0.695 161 V HN 0.854 nan 8.190 nan 0.000 0.463 162 E N 0.238 120.419 120.200 -0.031 0.000 2.403 162 E HA 0.549 4.886 4.350 -0.022 0.000 0.280 162 E C -1.035 175.530 176.600 -0.058 0.000 1.101 162 E CA -1.116 55.264 56.400 -0.034 0.000 0.856 162 E CB 1.591 31.278 29.700 -0.023 0.000 1.303 162 E HN 0.360 nan 8.360 nan 0.000 0.441 163 R N 0.316 120.788 120.500 -0.046 0.000 2.739 163 R HA 0.907 5.234 4.340 -0.022 0.000 0.271 163 R C -0.806 175.504 176.300 0.016 0.000 1.010 163 R CA -0.592 55.476 56.100 -0.054 0.000 0.897 163 R CB 2.238 32.472 30.300 -0.110 0.000 1.236 163 R HN 0.842 nan 8.270 nan 0.000 0.466 164 G N 0.576 109.416 108.800 0.066 0.000 2.466 164 G HA2 0.421 4.368 3.960 -0.022 0.000 0.291 164 G HA3 0.421 4.368 3.960 -0.022 0.000 0.291 164 G C -1.876 173.089 174.900 0.108 0.000 1.460 164 G CA -0.852 44.293 45.100 0.075 0.000 0.791 164 G HN 0.531 nan 8.290 nan 0.000 0.505 165 E N -0.108 120.140 120.200 0.081 0.000 2.278 165 E HA 0.541 4.877 4.350 -0.022 0.000 0.272 165 E C -1.069 175.567 176.600 0.061 0.000 0.890 165 E CA -0.787 55.659 56.400 0.076 0.000 0.770 165 E CB 2.945 32.678 29.700 0.054 0.000 1.212 165 E HN 0.488 nan 8.360 nan 0.000 0.415 166 K N 2.599 123.049 120.400 0.083 0.000 2.550 166 K HA 0.155 4.462 4.320 -0.022 0.000 0.252 166 K C -1.226 175.454 176.600 0.133 0.000 0.943 166 K CA -0.487 55.847 56.287 0.078 0.000 0.806 166 K CB 1.123 33.656 32.500 0.055 0.000 1.289 166 K HN 0.453 nan 8.250 nan 0.000 0.435 167 D N 3.065 123.521 120.400 0.093 0.000 2.708 167 D HA -0.212 4.414 4.640 -0.022 0.000 0.236 167 D C 0.699 177.044 176.300 0.076 0.000 1.146 167 D CA 1.985 56.050 54.000 0.110 0.000 0.662 167 D CB -1.083 39.820 40.800 0.172 0.000 1.059 167 D HN 1.092 nan 8.370 nan 0.000 0.428 168 G N -1.248 107.541 108.800 -0.018 0.000 2.284 168 G HA2 -0.356 3.590 3.960 -0.022 0.000 0.247 168 G HA3 -0.356 3.590 3.960 -0.022 0.000 0.247 168 G C 0.262 175.008 174.900 -0.257 0.000 1.012 168 G CA 0.243 45.238 45.100 -0.174 0.000 0.618 168 G HN 0.393 nan 8.290 nan 0.000 0.521 169 F N 2.367 122.283 119.950 -0.057 0.000 2.410 169 F HA 0.639 5.153 4.527 -0.022 0.000 0.348 169 F C 0.899 176.662 175.800 -0.062 0.000 1.106 169 F CA -0.245 57.708 58.000 -0.079 0.000 1.163 169 F CB 1.800 40.746 39.000 -0.090 0.000 1.129 169 F HN -0.001 nan 8.300 nan 0.000 0.516 170 S N 3.655 119.411 115.700 0.094 0.000 2.525 170 S HA 0.713 5.170 4.470 -0.022 0.000 0.290 170 S C -0.313 174.365 174.600 0.130 0.000 1.152 170 S CA -0.858 57.418 58.200 0.128 0.000 1.072 170 S CB 1.260 64.513 63.200 0.089 0.000 1.027 170 S HN 0.506 nan 8.310 nan 0.000 0.500 171 R N 1.566 122.175 120.500 0.181 0.000 2.686 171 R HA 0.603 4.929 4.340 -0.022 0.000 0.283 171 R C -1.530 174.784 176.300 0.024 0.000 0.978 171 R CA -0.662 55.472 56.100 0.057 0.000 0.897 171 R CB 1.678 31.970 30.300 -0.012 0.000 1.192 171 R HN 0.435 nan 8.270 nan 0.000 0.457 172 L N 2.596 123.773 121.223 -0.076 0.000 2.482 172 L HA 0.444 4.771 4.340 -0.022 0.000 0.269 172 L C -1.336 175.451 176.870 -0.138 0.000 0.967 172 L CA -0.574 54.113 54.840 -0.255 0.000 0.851 172 L CB 1.794 43.503 42.059 -0.583 0.000 1.242 172 L HN 0.599 nan 8.230 nan 0.000 0.404 173 K N 4.930 125.281 120.400 -0.081 0.000 2.307 173 K HA 0.649 4.955 4.320 -0.022 0.000 0.263 173 K C -1.063 175.545 176.600 0.013 0.000 0.973 173 K CA -0.540 55.735 56.287 -0.019 0.000 0.846 173 K CB 1.747 34.233 32.500 -0.023 0.000 1.100 173 K HN 0.454 nan 8.250 nan 0.000 0.438 174 V N 0.954 120.911 119.914 0.073 0.000 2.919 174 V HA 0.640 4.747 4.120 -0.022 0.000 0.316 174 V C -0.842 175.276 176.094 0.041 0.000 1.077 174 V CA -1.201 61.134 62.300 0.057 0.000 0.977 174 V CB 1.702 33.578 31.823 0.087 0.000 1.039 174 V HN 0.854 nan 8.190 nan 0.000 0.441 175 R N 2.407 122.916 120.500 0.014 0.000 2.310 175 R HA 0.694 5.020 4.340 -0.022 0.000 0.324 175 R C -1.229 175.060 176.300 -0.020 0.000 0.955 175 R CA -0.630 55.477 56.100 0.013 0.000 0.830 175 R CB 1.144 31.451 30.300 0.012 0.000 1.154 175 R HN 0.882 nan 8.270 nan 0.000 0.458 176 I N 4.615 125.169 120.570 -0.027 0.000 2.312 176 I HA 0.264 4.421 4.170 -0.022 0.000 0.290 176 I C -0.092 175.928 176.117 -0.162 0.000 1.008 176 I CA -0.482 60.731 61.300 -0.145 0.000 1.226 176 I CB 1.521 39.403 38.000 -0.197 0.000 1.371 176 I HN 0.406 nan 8.210 nan 0.000 0.468 177 K N 6.961 127.241 120.400 -0.200 0.000 2.235 177 K HA 0.519 4.826 4.320 -0.022 0.000 0.266 177 K C -1.226 175.249 176.600 -0.208 0.000 0.980 177 K CA -0.504 55.731 56.287 -0.087 0.000 0.849 177 K CB 1.029 33.521 32.500 -0.014 0.000 1.098 177 K HN 0.237 nan 8.250 nan 0.000 0.445 178 F N 2.618 122.568 119.950 0.001 0.000 2.377 178 F HA 0.265 4.779 4.527 -0.022 0.000 0.328 178 F C 1.464 177.259 175.800 -0.009 0.000 1.094 178 F CA -0.745 57.246 58.000 -0.015 0.000 1.093 178 F CB 1.007 39.980 39.000 -0.045 0.000 1.214 178 F HN 0.529 nan 8.300 nan 0.000 0.518 179 K N 0.563 121.059 120.400 0.160 0.000 2.217 179 K HA 0.026 4.333 4.320 -0.022 0.000 0.202 179 K C -0.269 176.383 176.600 0.086 0.000 1.051 179 K CA 0.947 57.289 56.287 0.091 0.000 0.952 179 K CB -0.122 32.415 32.500 0.062 0.000 0.736 179 K HN 0.454 nan 8.250 nan 0.000 0.453 180 N N 0.454 119.213 118.700 0.099 0.000 2.240 180 N HA 0.275 5.002 4.740 -0.022 0.000 0.302 180 N C -2.850 172.666 175.510 0.009 0.000 1.106 180 N CA -1.689 51.387 53.050 0.043 0.000 0.778 180 N CB 1.720 40.216 38.487 0.016 0.000 1.431 180 N HN -0.097 nan 8.380 nan 0.000 0.479 181 P HA -0.008 nan 4.420 nan 0.000 0.266 181 P C 0.635 177.826 177.300 -0.180 0.000 1.195 181 P CA -0.016 63.054 63.100 -0.050 0.000 0.768 181 P CB 0.858 32.551 31.700 -0.011 0.000 0.838 182 V N -0.907 118.798 119.914 -0.348 0.000 3.432 182 V HA 0.443 4.550 4.120 -0.022 0.000 0.298 182 V C -0.032 175.609 176.094 -0.755 0.000 1.464 182 V CA 0.044 61.961 62.300 -0.639 0.000 1.046 182 V CB -0.816 30.361 31.823 -1.077 0.000 0.887 182 V HN 0.226 nan 8.190 nan 0.000 0.441 183 F N 1.407 121.258 119.950 -0.165 0.000 2.603 183 F HA 0.810 5.324 4.527 -0.022 0.000 0.317 183 F C -0.028 175.673 175.800 -0.166 0.000 1.066 183 F CA -0.762 57.136 58.000 -0.169 0.000 0.941 183 F CB 2.116 40.993 39.000 -0.205 0.000 1.291 183 F HN 0.204 nan 8.300 nan 0.000 0.472 184 E N 0.180 120.415 120.200 0.059 0.000 2.367 184 E HA 0.421 4.758 4.350 -0.022 0.000 0.273 184 E C -2.084 174.482 176.600 -0.057 0.000 0.903 184 E CA -1.043 55.357 56.400 0.000 0.000 0.764 184 E CB 2.005 31.733 29.700 0.048 0.000 1.252 184 E HN 0.473 nan 8.360 nan 0.000 0.446 185 Y N 1.119 121.445 120.300 0.042 0.000 2.377 185 Y HA 0.296 4.833 4.550 -0.022 0.000 0.330 185 Y C 0.276 176.185 175.900 0.015 0.000 1.108 185 Y CA -0.126 57.985 58.100 0.019 0.000 1.308 185 Y CB 0.864 39.330 38.460 0.010 0.000 1.216 185 Y HN 0.161 nan 8.280 nan 0.000 0.518 186 K N 3.024 123.514 120.400 0.149 0.000 2.422 186 K HA 0.312 4.619 4.320 -0.022 0.000 0.251 186 K C -0.739 175.906 176.600 0.076 0.000 0.933 186 K CA -1.143 55.197 56.287 0.089 0.000 0.798 186 K CB 2.079 34.609 32.500 0.051 0.000 1.238 186 K HN 0.584 nan 8.250 nan 0.000 0.428 187 K N 2.073 122.506 120.400 0.054 0.000 2.511 187 K HA -0.052 4.254 4.320 -0.022 0.000 0.280 187 K C 0.713 177.330 176.600 0.028 0.000 1.008 187 K CA 0.156 56.465 56.287 0.037 0.000 1.050 187 K CB 0.092 32.607 32.500 0.024 0.000 0.889 187 K HN 0.605 nan 8.250 nan 0.000 0.484 188 N N 0.000 118.714 118.700 0.024 0.000 1.763 188 N HA 0.000 4.727 4.740 -0.022 0.000 0.220 188 N CA 0.000 53.059 53.050 0.014 0.000 0.885 188 N CB 0.000 38.495 38.487 0.013 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667