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 3gyp_1_A DATA FIRST_RESID 7 DATA SEQUENCE EISETNTIFK LEGVSVLSPL RKKLDLVFYL SNVDGSPVIT LLKGNDRELS DATA SEQUENCE IYQLNKNIKM ASFLPVPEKP NLIYLFMTYT SCEDNKFSEP VVMTLNKENT DATA SEQUENCE LNQFKNLGLL DSNVTDFEKC VEYIRKQAIL TGFKISNPFV XXXXXXXXXX DATA SEQUENCE XXNSFHLQCH RGTKEGTLYF LPDHIIFGFK KPILLFDASD IESITYSSIT DATA SEQUENCE RLTFNASLVT KDGEKYEFSM TDQTEYAKID DYVKRKQ 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.508 176.600 -0.154 0.000 1.382 7 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 7 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 8 I N 2.623 123.031 120.570 -0.269 0.000 2.321 8 I HA 0.387 4.565 4.170 0.014 0.000 0.291 8 I C -0.253 175.753 176.117 -0.185 0.000 0.998 8 I CA -0.481 60.586 61.300 -0.388 0.000 1.227 8 I CB 1.560 39.238 38.000 -0.536 0.000 1.368 8 I HN 0.122 nan 8.210 nan 0.000 0.466 9 S N 4.033 119.662 115.700 -0.119 0.000 2.667 9 S HA 0.412 4.890 4.470 0.014 0.000 0.292 9 S C 0.559 175.138 174.600 -0.036 0.000 1.126 9 S CA -0.775 57.389 58.200 -0.060 0.000 0.881 9 S CB 2.317 65.499 63.200 -0.030 0.000 1.132 9 S HN 0.548 nan 8.310 nan 0.000 0.492 10 E N 0.865 121.051 120.200 -0.024 0.000 2.077 10 E HA -0.138 4.220 4.350 0.014 0.000 0.193 10 E C 1.934 178.541 176.600 0.011 0.000 0.989 10 E CA 1.696 58.090 56.400 -0.009 0.000 0.800 10 E CB -0.669 29.023 29.700 -0.012 0.000 0.746 10 E HN 0.825 nan 8.360 nan 0.000 0.452 11 T N 1.608 116.169 114.554 0.013 0.000 2.684 11 T HA -0.222 4.136 4.350 0.014 0.000 0.267 11 T C 1.315 176.044 174.700 0.048 0.000 1.032 11 T CA 2.183 64.299 62.100 0.025 0.000 1.155 11 T CB -0.086 68.795 68.868 0.022 0.000 0.857 11 T HN 0.239 nan 8.240 nan 0.000 0.457 12 N N -0.398 118.341 118.700 0.064 0.000 2.118 12 N HA 0.082 4.830 4.740 0.014 0.000 0.226 12 N C 0.114 175.728 175.510 0.173 0.000 1.305 12 N CA 0.432 53.545 53.050 0.106 0.000 0.890 12 N CB -0.010 38.539 38.487 0.103 0.000 1.118 12 N HN 0.455 nan 8.380 nan 0.000 0.511 13 T N -0.835 113.801 114.554 0.137 0.000 2.771 13 T HA 0.491 4.849 4.350 0.014 0.000 0.291 13 T C 1.298 176.102 174.700 0.173 0.000 0.954 13 T CA -0.719 61.491 62.100 0.183 0.000 1.045 13 T CB 0.662 69.588 68.868 0.096 0.000 0.917 13 T HN 0.057 nan 8.240 nan 0.000 0.484 14 I N 2.278 122.992 120.570 0.240 0.000 2.333 14 I HA 0.265 4.444 4.170 0.014 0.000 0.246 14 I C 0.397 176.679 176.117 0.275 0.000 1.106 14 I CA 0.622 62.057 61.300 0.224 0.000 1.411 14 I CB 0.088 38.239 38.000 0.252 0.000 1.082 14 I HN 0.674 nan 8.210 nan 0.000 0.420 15 F N 0.906 120.906 119.950 0.084 0.000 2.654 15 F HA 0.474 5.010 4.527 0.014 0.000 0.314 15 F C -1.075 174.750 175.800 0.043 0.000 1.116 15 F CA -1.109 56.891 58.000 0.001 0.000 1.017 15 F CB 1.082 39.989 39.000 -0.156 0.000 1.285 15 F HN -0.306 nan 8.300 nan 0.000 0.448 16 K N 6.957 126.935 120.400 -0.704 0.000 2.471 16 K HA 0.642 4.971 4.320 0.014 0.000 0.252 16 K C -2.319 173.831 176.600 -0.750 0.000 0.938 16 K CA -0.645 55.285 56.287 -0.595 0.000 0.796 16 K CB 1.680 34.033 32.500 -0.244 0.000 1.161 16 K HN 0.846 nan 8.250 nan 0.000 0.425 17 L N 4.435 125.311 121.223 -0.579 0.000 2.319 17 L HA 0.391 4.739 4.340 0.014 0.000 0.281 17 L C -0.648 176.165 176.870 -0.095 0.000 1.005 17 L CA -0.593 54.087 54.840 -0.266 0.000 0.828 17 L CB 1.655 43.667 42.059 -0.079 0.000 1.227 17 L HN 0.796 nan 8.230 nan 0.000 0.415 18 E N 2.451 122.618 120.200 -0.054 0.000 2.313 18 E HA 0.346 4.704 4.350 0.014 0.000 0.272 18 E C 0.661 177.266 176.600 0.008 0.000 1.038 18 E CA 0.030 56.414 56.400 -0.025 0.000 0.863 18 E CB 1.213 30.895 29.700 -0.030 0.000 1.060 18 E HN 0.811 nan 8.360 nan 0.000 0.402 19 G N 1.284 110.089 108.800 0.008 0.000 2.249 19 G HA2 -0.277 3.691 3.960 0.014 0.000 0.273 19 G HA3 -0.277 3.691 3.960 0.014 0.000 0.273 19 G C 0.380 175.297 174.900 0.029 0.000 1.036 19 G CA 0.368 45.477 45.100 0.015 0.000 0.824 19 G HN 0.486 nan 8.290 nan 0.000 0.504 20 V N -2.078 117.862 119.914 0.043 0.000 2.843 20 V HA 0.681 4.810 4.120 0.014 0.000 0.305 20 V C 0.715 176.834 176.094 0.042 0.000 1.065 20 V CA 0.175 62.511 62.300 0.059 0.000 1.116 20 V CB 1.601 33.479 31.823 0.092 0.000 0.968 20 V HN 0.577 nan 8.190 nan 0.000 0.487 21 S N 3.839 119.563 115.700 0.040 0.000 2.464 21 S HA 0.435 4.914 4.470 0.014 0.000 0.313 21 S C -0.148 174.475 174.600 0.038 0.000 1.078 21 S CA -0.502 57.717 58.200 0.031 0.000 1.096 21 S CB 0.490 63.703 63.200 0.022 0.000 1.032 21 S HN 0.715 nan 8.310 nan 0.000 0.498 22 V N 4.934 124.866 119.914 0.030 0.000 2.530 22 V HA 0.159 4.288 4.120 0.014 0.000 0.282 22 V C 0.717 176.824 176.094 0.022 0.000 1.048 22 V CA -0.200 62.113 62.300 0.023 0.000 0.997 22 V CB 0.909 32.740 31.823 0.014 0.000 0.987 22 V HN 0.686 nan 8.190 nan 0.000 0.477 23 L N 3.483 124.715 121.223 0.016 0.000 2.425 23 L HA 0.303 4.652 4.340 0.014 0.000 0.215 23 L C 1.005 177.886 176.870 0.017 0.000 1.065 23 L CA 1.145 55.998 54.840 0.023 0.000 0.842 23 L CB 0.155 42.230 42.059 0.027 0.000 1.033 23 L HN 0.699 nan 8.230 nan 0.000 0.474 24 S N -0.608 115.093 115.700 0.002 0.000 2.548 24 S HA 0.518 4.997 4.470 0.014 0.000 0.276 24 S C -2.418 172.181 174.600 -0.002 0.000 1.129 24 S CA -0.988 57.218 58.200 0.009 0.000 0.931 24 S CB 1.724 64.940 63.200 0.026 0.000 1.068 24 S HN -0.112 nan 8.310 nan 0.000 0.480 25 P HA 0.242 nan 4.420 nan 0.000 0.257 25 P C -0.162 177.145 177.300 0.012 0.000 1.281 25 P CA 0.097 63.203 63.100 0.010 0.000 0.826 25 P CB -0.485 31.219 31.700 0.007 0.000 1.237 26 L N -4.733 116.497 121.223 0.012 0.000 2.465 26 L HA 0.693 5.042 4.340 0.014 0.000 0.257 26 L C -0.821 176.058 176.870 0.015 0.000 0.988 26 L CA -1.433 53.415 54.840 0.013 0.000 0.827 26 L CB 2.403 44.468 42.059 0.009 0.000 1.397 26 L HN -0.535 nan 8.230 nan 0.000 0.410 27 R N 2.128 122.639 120.500 0.017 0.000 2.205 27 R HA 0.640 4.988 4.340 0.014 0.000 0.342 27 R C -0.818 175.491 176.300 0.015 0.000 1.058 27 R CA -0.307 55.805 56.100 0.019 0.000 0.904 27 R CB 0.058 30.372 30.300 0.023 0.000 1.089 27 R HN 0.897 nan 8.270 nan 0.000 0.471 28 K N 2.060 122.469 120.400 0.015 0.000 2.578 28 K HA 0.301 4.630 4.320 0.014 0.000 0.269 28 K C -1.237 175.370 176.600 0.012 0.000 0.941 28 K CA -0.775 55.518 56.287 0.011 0.000 0.847 28 K CB 1.806 34.311 32.500 0.008 0.000 1.397 28 K HN 0.382 nan 8.250 nan 0.000 0.422 29 K N 3.924 124.330 120.400 0.010 0.000 2.312 29 K HA 0.392 4.720 4.320 0.014 0.000 0.287 29 K C -0.753 175.852 176.600 0.009 0.000 1.062 29 K CA -0.122 56.172 56.287 0.011 0.000 0.934 29 K CB 0.425 32.930 32.500 0.008 0.000 1.027 29 K HN 0.405 nan 8.250 nan 0.000 0.478 30 L N 1.922 123.153 121.223 0.013 0.000 2.359 30 L HA 0.391 4.739 4.340 0.014 0.000 0.256 30 L C -0.835 176.042 176.870 0.012 0.000 1.026 30 L CA -1.232 53.614 54.840 0.009 0.000 0.828 30 L CB 2.123 44.188 42.059 0.010 0.000 1.406 30 L HN 0.466 nan 8.230 nan 0.000 0.413 31 D N 2.180 122.582 120.400 0.004 0.000 2.232 31 D HA 0.333 4.982 4.640 0.014 0.000 0.242 31 D C -0.486 175.824 176.300 0.017 0.000 1.093 31 D CA -0.170 53.828 54.000 -0.003 0.000 0.845 31 D CB 2.419 43.204 40.800 -0.025 0.000 1.124 31 D HN 0.234 nan 8.370 nan 0.000 0.467 32 L N 2.696 123.939 121.223 0.033 0.000 2.281 32 L HA 0.291 4.640 4.340 0.014 0.000 0.285 32 L C -1.010 175.917 176.870 0.096 0.000 1.074 32 L CA -0.362 54.541 54.840 0.106 0.000 0.817 32 L CB 0.789 42.959 42.059 0.184 0.000 1.168 32 L HN 0.054 nan 8.230 nan 0.000 0.434 33 V N 5.366 125.403 119.914 0.205 0.000 2.531 33 V HA 0.401 4.530 4.120 0.014 0.000 0.301 33 V C -0.620 175.791 176.094 0.529 0.000 1.034 33 V CA -0.588 61.872 62.300 0.268 0.000 0.865 33 V CB 1.845 33.766 31.823 0.162 0.000 0.995 33 V HN 0.406 nan 8.190 nan 0.000 0.424 34 F N 5.914 126.008 119.950 0.241 0.000 2.411 34 F HA 0.754 5.289 4.527 0.012 0.000 0.352 34 F C -0.020 175.938 175.800 0.264 0.000 1.123 34 F CA -1.098 57.043 58.000 0.235 0.000 1.044 34 F CB 1.136 40.311 39.000 0.292 0.000 1.135 34 F HN 0.615 nan 8.300 nan 0.000 0.461 35 Y N 0.696 121.106 120.300 0.184 0.000 2.728 35 Y HA 0.823 5.380 4.550 0.013 0.000 0.330 35 Y C -2.048 173.891 175.900 0.066 0.000 1.234 35 Y CA -1.895 56.274 58.100 0.115 0.000 1.070 35 Y CB 1.229 39.731 38.460 0.069 0.000 1.300 35 Y HN 0.256 nan 8.280 nan 0.000 0.467 36 L N 2.574 123.873 121.223 0.127 0.000 2.287 36 L HA 0.439 4.788 4.340 0.014 0.000 0.287 36 L C 0.393 177.323 176.870 0.099 0.000 1.022 36 L CA -0.963 53.878 54.840 0.002 0.000 0.814 36 L CB 1.715 43.805 42.059 0.052 0.000 1.217 36 L HN 0.830 nan 8.230 nan 0.000 0.420 37 S N 1.965 117.633 115.700 -0.054 0.000 2.554 37 S HA -0.054 4.425 4.470 0.014 0.000 0.290 37 S C 1.113 175.768 174.600 0.093 0.000 1.309 37 S CA -0.100 58.141 58.200 0.068 0.000 1.047 37 S CB 0.336 63.522 63.200 -0.024 0.000 0.828 37 S HN 0.692 nan 8.310 nan 0.000 0.509 38 N N 2.632 121.396 118.700 0.106 0.000 2.415 38 N HA -0.026 4.723 4.740 0.014 0.000 0.176 38 N C 1.715 177.248 175.510 0.037 0.000 1.042 38 N CA 0.852 53.940 53.050 0.064 0.000 0.902 38 N CB -0.273 38.247 38.487 0.055 0.000 0.986 38 N HN 0.466 nan 8.380 nan 0.000 0.447 39 V N 1.811 121.745 119.914 0.034 0.000 2.233 39 V HA -0.216 3.913 4.120 0.014 0.000 0.247 39 V C 1.183 177.283 176.094 0.010 0.000 1.050 39 V CA 2.357 64.668 62.300 0.017 0.000 1.010 39 V CB -0.460 31.369 31.823 0.011 0.000 0.637 39 V HN 0.376 nan 8.190 nan 0.000 0.444 40 D N -2.009 118.394 120.400 0.005 0.000 2.562 40 D HA 0.279 4.927 4.640 0.014 0.000 0.246 40 D C 1.319 177.617 176.300 -0.003 0.000 1.347 40 D CA 0.485 54.484 54.000 -0.002 0.000 0.800 40 D CB 0.172 40.967 40.800 -0.009 0.000 1.111 40 D HN 0.516 nan 8.370 nan 0.000 0.508 41 G N 0.229 109.031 108.800 0.003 0.000 2.168 41 G HA2 -0.300 3.668 3.960 0.014 0.000 0.263 41 G HA3 -0.300 3.668 3.960 0.014 0.000 0.263 41 G C 0.348 175.236 174.900 -0.020 0.000 0.977 41 G CA 0.468 45.571 45.100 0.004 0.000 0.659 41 G HN 0.585 nan 8.290 nan 0.000 0.533 42 S N 1.218 116.891 115.700 -0.044 0.000 2.548 42 S HA 0.549 5.027 4.470 0.014 0.000 0.277 42 S C -1.895 172.624 174.600 -0.135 0.000 1.315 42 S CA -1.033 57.124 58.200 -0.071 0.000 1.050 42 S CB 0.932 64.089 63.200 -0.071 0.000 0.918 42 S HN 0.155 nan 8.310 nan 0.000 0.497 43 P HA 0.153 nan 4.420 nan 0.000 0.265 43 P C -1.292 175.813 177.300 -0.325 0.000 1.193 43 P CA -0.118 62.869 63.100 -0.189 0.000 0.765 43 P CB 0.520 32.173 31.700 -0.078 0.000 0.823 44 V N 4.817 124.415 119.914 -0.527 0.000 2.841 44 V HA 0.429 4.557 4.120 0.014 0.000 0.310 44 V C 0.054 175.825 176.094 -0.538 0.000 1.090 44 V CA -0.584 61.354 62.300 -0.603 0.000 0.930 44 V CB 2.209 33.515 31.823 -0.862 0.000 1.014 44 V HN 0.347 nan 8.190 nan 0.000 0.425 45 I N 2.785 123.078 120.570 -0.461 0.000 2.354 45 I HA 0.602 4.780 4.170 0.014 0.000 0.292 45 I C 0.009 176.015 176.117 -0.184 0.000 0.989 45 I CA -0.079 60.987 61.300 -0.390 0.000 1.188 45 I CB 1.996 39.625 38.000 -0.618 0.000 1.342 45 I HN 0.655 nan 8.210 nan 0.000 0.457 46 T N 6.714 121.273 114.554 0.009 0.000 2.906 46 T HA 0.683 5.042 4.350 0.014 0.000 0.295 46 T C -1.094 173.625 174.700 0.031 0.000 1.075 46 T CA -0.512 61.604 62.100 0.026 0.000 1.005 46 T CB 1.236 70.183 68.868 0.130 0.000 1.136 46 T HN 0.341 nan 8.240 nan 0.000 0.498 47 L N 4.259 125.481 121.223 -0.002 0.000 2.305 47 L HA 0.606 4.955 4.340 0.014 0.000 0.284 47 L C -0.708 176.162 176.870 -0.001 0.000 1.013 47 L CA -0.724 54.120 54.840 0.006 0.000 0.819 47 L CB 1.403 43.459 42.059 -0.006 0.000 1.227 47 L HN 0.424 nan 8.230 nan 0.000 0.417 48 L N 3.157 124.379 121.223 -0.001 0.000 2.334 48 L HA 0.676 5.025 4.340 0.014 0.000 0.276 48 L C 0.198 177.060 176.870 -0.013 0.000 1.014 48 L CA -0.719 54.113 54.840 -0.014 0.000 0.815 48 L CB 1.577 43.620 42.059 -0.026 0.000 1.268 48 L HN 0.571 nan 8.230 nan 0.000 0.428 49 K N 2.051 122.442 120.400 -0.015 0.000 2.389 49 K HA 0.683 5.012 4.320 0.014 0.000 0.261 49 K C 0.483 177.071 176.600 -0.020 0.000 1.014 49 K CA 0.039 56.318 56.287 -0.014 0.000 0.920 49 K CB 0.838 33.332 32.500 -0.010 0.000 1.149 49 K HN 0.971 nan 8.250 nan 0.000 0.444 50 G N 1.294 110.081 108.800 -0.022 0.000 2.591 50 G HA2 -0.330 3.638 3.960 0.014 0.000 0.298 50 G HA3 -0.330 3.638 3.960 0.014 0.000 0.298 50 G C 1.352 176.231 174.900 -0.035 0.000 1.195 50 G CA 1.564 46.648 45.100 -0.027 0.000 0.989 50 G HN 1.739 nan 8.290 nan 0.000 0.551 51 N N 0.631 119.309 118.700 -0.037 0.000 2.446 51 N HA 0.257 5.006 4.740 0.014 0.000 0.179 51 N C 0.830 176.312 175.510 -0.045 0.000 1.054 51 N CA 1.671 54.693 53.050 -0.047 0.000 0.905 51 N CB -0.260 38.200 38.487 -0.045 0.000 0.973 51 N HN 0.744 nan 8.380 nan 0.000 0.448 52 D N 0.536 120.916 120.400 -0.033 0.000 2.341 52 D HA 0.215 4.863 4.640 0.014 0.000 0.245 52 D C -0.018 176.267 176.300 -0.025 0.000 1.106 52 D CA 0.036 54.020 54.000 -0.027 0.000 0.905 52 D CB 0.827 41.615 40.800 -0.020 0.000 1.202 52 D HN 0.321 nan 8.370 nan 0.000 0.426 53 R N 1.978 122.465 120.500 -0.021 0.000 2.294 53 R HA 0.196 4.545 4.340 0.014 0.000 0.319 53 R C 0.527 176.819 176.300 -0.013 0.000 0.984 53 R CA -0.543 55.548 56.100 -0.016 0.000 0.861 53 R CB 1.638 31.931 30.300 -0.011 0.000 1.104 53 R HN 0.409 nan 8.270 nan 0.000 0.451 54 E N 1.623 121.815 120.200 -0.013 0.000 2.364 54 E HA 0.142 4.500 4.350 0.014 0.000 0.196 54 E C 0.199 176.791 176.600 -0.013 0.000 0.990 54 E CA 0.198 56.591 56.400 -0.011 0.000 0.886 54 E CB 0.631 30.326 29.700 -0.008 0.000 0.866 54 E HN 0.376 nan 8.360 nan 0.000 0.493 55 L N -0.142 121.067 121.223 -0.025 0.000 2.703 55 L HA 0.224 4.573 4.340 0.014 0.000 0.257 55 L C -1.669 175.153 176.870 -0.081 0.000 0.923 55 L CA -0.166 54.647 54.840 -0.045 0.000 0.936 55 L CB 2.049 44.078 42.059 -0.049 0.000 1.482 55 L HN -0.245 nan 8.230 nan 0.000 0.432 56 S N 4.314 119.946 115.700 -0.114 0.000 2.549 56 S HA 0.747 5.225 4.470 0.014 0.000 0.280 56 S C -1.079 173.352 174.600 -0.283 0.000 1.109 56 S CA -0.484 57.625 58.200 -0.153 0.000 0.905 56 S CB 2.023 65.181 63.200 -0.071 0.000 1.081 56 S HN 0.447 nan 8.310 nan 0.000 0.477 57 I N 2.759 123.099 120.570 -0.384 0.000 2.447 57 I HA 0.402 4.581 4.170 0.014 0.000 0.287 57 I C -0.300 175.602 176.117 -0.358 0.000 1.023 57 I CA -0.875 60.134 61.300 -0.485 0.000 1.083 57 I CB 1.164 38.702 38.000 -0.769 0.000 1.245 57 I HN 0.758 nan 8.210 nan 0.000 0.434 58 Y N 2.149 122.298 120.300 -0.252 0.000 2.631 58 Y HA 0.495 5.053 4.550 0.014 0.000 0.328 58 Y C 0.131 175.921 175.900 -0.184 0.000 1.118 58 Y CA -1.645 56.327 58.100 -0.214 0.000 1.206 58 Y CB 0.776 39.145 38.460 -0.152 0.000 1.337 58 Y HN 0.760 nan 8.280 nan 0.000 0.515 59 Q N 0.805 120.515 119.800 -0.150 0.000 2.417 59 Q HA -0.219 4.130 4.340 0.014 0.000 0.350 59 Q C 0.732 176.655 176.000 -0.129 0.000 1.364 59 Q CA 1.029 56.765 55.803 -0.112 0.000 1.024 59 Q CB -1.964 26.731 28.738 -0.071 0.000 1.235 59 Q HN 0.801 nan 8.270 nan 0.000 0.388 60 L N -0.955 120.162 121.223 -0.178 0.000 2.079 60 L HA -0.296 4.053 4.340 0.014 0.000 0.210 60 L C 2.336 179.148 176.870 -0.097 0.000 1.081 60 L CA 1.693 56.386 54.840 -0.245 0.000 0.752 60 L CB -1.062 40.791 42.059 -0.344 0.000 0.896 60 L HN 0.757 nan 8.230 nan 0.000 0.433 61 N N 1.766 120.455 118.700 -0.018 0.000 2.060 61 N HA -0.287 4.461 4.740 0.014 0.000 0.195 61 N C 1.623 177.143 175.510 0.016 0.000 1.028 61 N CA 1.784 54.849 53.050 0.025 0.000 0.861 61 N CB -0.746 37.752 38.487 0.017 0.000 1.029 61 N HN 0.719 nan 8.380 nan 0.000 0.428 62 K N -1.893 118.503 120.400 -0.006 0.000 2.370 62 K HA 0.343 4.672 4.320 0.014 0.000 0.194 62 K C 1.203 177.804 176.600 0.002 0.000 1.070 62 K CA 0.284 56.574 56.287 0.006 0.000 0.998 62 K CB 0.166 32.673 32.500 0.011 0.000 0.911 62 K HN 0.120 nan 8.250 nan 0.000 0.533 63 N N 0.720 119.399 118.700 -0.034 0.000 2.392 63 N HA 0.175 4.923 4.740 0.014 0.000 0.177 63 N C -0.256 175.228 175.510 -0.042 0.000 1.066 63 N CA 0.217 53.249 53.050 -0.031 0.000 0.895 63 N CB 0.383 38.839 38.487 -0.052 0.000 0.988 63 N HN 0.172 nan 8.380 nan 0.000 0.457 64 I N 1.176 121.679 120.570 -0.110 0.000 2.352 64 I HA 0.051 4.230 4.170 0.014 0.000 0.290 64 I C 0.952 177.054 176.117 -0.024 0.000 1.036 64 I CA -0.012 61.209 61.300 -0.131 0.000 1.336 64 I CB 1.152 38.928 38.000 -0.373 0.000 1.407 64 I HN -0.171 nan 8.210 nan 0.000 0.497 65 K N 5.482 125.877 120.400 -0.008 0.000 2.308 65 K HA 0.294 4.623 4.320 0.014 0.000 0.197 65 K C -0.011 176.607 176.600 0.030 0.000 1.049 65 K CA 0.542 56.843 56.287 0.024 0.000 0.991 65 K CB 0.460 32.975 32.500 0.025 0.000 0.836 65 K HN 0.595 nan 8.250 nan 0.000 0.500 66 M N -0.540 119.057 119.600 -0.005 0.000 2.333 66 M HA 0.473 4.962 4.480 0.014 0.000 0.286 66 M C -2.272 174.028 176.300 -0.001 0.000 1.113 66 M CA -0.426 54.870 55.300 -0.006 0.000 0.959 66 M CB 2.291 34.830 32.600 -0.103 0.000 1.776 66 M HN -0.077 nan 8.290 nan 0.000 0.492 67 A N 3.043 125.903 122.820 0.067 0.000 2.456 67 A HA 0.842 5.171 4.320 0.014 0.000 0.288 67 A C -1.354 176.267 177.584 0.061 0.000 1.042 67 A CA -0.477 51.596 52.037 0.060 0.000 0.738 67 A CB 1.804 20.904 19.000 0.167 0.000 1.266 67 A HN 0.736 nan 8.150 nan 0.000 0.407 68 S N 0.922 116.647 115.700 0.042 0.000 2.546 68 S HA 0.637 5.115 4.470 0.014 0.000 0.272 68 S C -1.006 173.583 174.600 -0.019 0.000 1.140 68 S CA -0.368 57.868 58.200 0.060 0.000 0.920 68 S CB 0.687 63.974 63.200 0.145 0.000 1.083 68 S HN 0.513 nan 8.310 nan 0.000 0.476 69 F N 2.909 122.956 119.950 0.163 0.000 2.456 69 F HA 0.461 4.995 4.527 0.013 0.000 0.358 69 F C 0.190 176.084 175.800 0.158 0.000 1.095 69 F CA -0.156 57.939 58.000 0.158 0.000 1.216 69 F CB 0.480 39.572 39.000 0.153 0.000 1.125 69 F HN 0.218 nan 8.300 nan 0.000 0.549 70 L N 5.618 127.017 121.223 0.293 0.000 2.401 70 L HA 0.481 4.829 4.340 0.014 0.000 0.266 70 L C -2.388 174.530 176.870 0.080 0.000 0.991 70 L CA -2.449 52.458 54.840 0.111 0.000 0.818 70 L CB 2.272 44.222 42.059 -0.182 0.000 1.321 70 L HN 0.325 nan 8.230 nan 0.000 0.413 71 P HA 0.035 nan 4.420 nan 0.000 0.269 71 P C -0.711 176.521 177.300 -0.113 0.000 1.209 71 P CA -0.166 62.830 63.100 -0.172 0.000 0.776 71 P CB 0.929 32.423 31.700 -0.344 0.000 0.876 72 V N 4.843 124.607 119.914 -0.250 0.000 2.364 72 V HA 0.195 4.324 4.120 0.014 0.000 0.272 72 V C -2.000 174.017 176.094 -0.128 0.000 1.036 72 V CA -1.935 60.196 62.300 -0.282 0.000 0.880 72 V CB 0.533 32.039 31.823 -0.528 0.000 0.991 72 V HN 0.498 nan 8.190 nan 0.000 0.460 73 P HA 0.131 nan 4.420 nan 0.000 0.263 73 P C 0.496 177.805 177.300 0.015 0.000 1.195 73 P CA 0.522 63.639 63.100 0.028 0.000 0.762 73 P CB 0.426 32.168 31.700 0.071 0.000 0.799 74 E N 0.668 120.883 120.200 0.024 0.000 3.975 74 E HA -0.210 4.148 4.350 0.014 0.000 0.342 74 E C -0.318 176.266 176.600 -0.027 0.000 0.677 74 E CA 1.413 57.816 56.400 0.005 0.000 1.238 74 E CB -0.906 28.800 29.700 0.011 0.000 1.665 74 E HN 0.422 nan 8.360 nan 0.000 0.429 75 K N -0.188 120.177 120.400 -0.059 0.000 2.499 75 K HA 0.257 4.586 4.320 0.014 0.000 0.215 75 K C -2.350 174.180 176.600 -0.117 0.000 1.041 75 K CA -1.538 54.693 56.287 -0.092 0.000 1.031 75 K CB 1.312 33.738 32.500 -0.123 0.000 1.479 75 K HN -0.032 nan 8.250 nan 0.000 0.518 76 P HA -0.131 nan 4.420 nan 0.000 0.226 76 P C 0.572 177.775 177.300 -0.161 0.000 1.153 76 P CA 0.980 64.017 63.100 -0.104 0.000 0.777 76 P CB 0.031 31.691 31.700 -0.066 0.000 0.794 77 N N -0.885 117.720 118.700 -0.158 0.000 2.381 77 N HA -0.052 4.696 4.740 0.014 0.000 0.182 77 N C 0.403 175.757 175.510 -0.260 0.000 1.025 77 N CA 0.584 53.520 53.050 -0.190 0.000 0.888 77 N CB -0.482 37.924 38.487 -0.134 0.000 0.965 77 N HN 0.138 nan 8.380 nan 0.000 0.438 78 L N -0.463 120.605 121.223 -0.258 0.000 2.301 78 L HA 0.635 4.983 4.340 0.014 0.000 0.264 78 L C -1.064 175.619 176.870 -0.312 0.000 1.016 78 L CA -1.394 53.273 54.840 -0.289 0.000 0.821 78 L CB 1.918 43.817 42.059 -0.267 0.000 1.346 78 L HN 0.003 nan 8.230 nan 0.000 0.429 79 I N -0.168 120.240 120.570 -0.269 0.000 2.722 79 I HA 0.394 4.573 4.170 0.014 0.000 0.295 79 I C -1.287 174.783 176.117 -0.078 0.000 1.161 79 I CA -0.098 61.117 61.300 -0.143 0.000 1.032 79 I CB 2.063 40.066 38.000 0.006 0.000 1.244 79 I HN 0.288 nan 8.210 nan 0.000 0.421 80 Y N 6.301 126.633 120.300 0.054 0.000 2.299 80 Y HA 0.455 5.010 4.550 0.009 0.000 0.326 80 Y C -0.145 175.829 175.900 0.123 0.000 1.164 80 Y CA -0.505 57.592 58.100 -0.005 0.000 1.234 80 Y CB 1.178 39.520 38.460 -0.197 0.000 1.219 80 Y HN 0.348 nan 8.280 nan 0.000 0.497 81 L N 5.180 126.542 121.223 0.232 0.000 2.287 81 L HA 0.411 4.759 4.340 0.014 0.000 0.287 81 L C -1.475 175.391 176.870 -0.007 0.000 1.022 81 L CA -0.690 54.161 54.840 0.018 0.000 0.814 81 L CB 0.801 42.848 42.059 -0.021 0.000 1.217 81 L HN 0.625 nan 8.230 nan 0.000 0.420 82 F N 6.166 125.996 119.950 -0.200 0.000 2.507 82 F HA 0.660 5.193 4.527 0.010 0.000 0.325 82 F C -0.913 174.807 175.800 -0.134 0.000 1.116 82 F CA -0.598 57.275 58.000 -0.213 0.000 0.930 82 F CB 1.516 40.361 39.000 -0.257 0.000 1.146 82 F HN 0.338 nan 8.300 nan 0.000 0.447 83 M N 5.017 124.165 119.600 -0.753 0.000 2.446 83 M HA 0.416 4.904 4.480 0.014 0.000 0.294 83 M C -0.958 174.947 176.300 -0.658 0.000 1.158 83 M CA -0.772 54.209 55.300 -0.532 0.000 0.899 83 M CB 2.820 35.258 32.600 -0.271 0.000 1.687 83 M HN 0.678 nan 8.290 nan 0.000 0.455 84 T N -0.515 113.799 114.554 -0.400 0.000 2.887 84 T HA 0.863 5.221 4.350 0.014 0.000 0.288 84 T C -1.133 173.533 174.700 -0.056 0.000 1.021 84 T CA -0.667 61.278 62.100 -0.257 0.000 1.000 84 T CB 1.641 70.367 68.868 -0.236 0.000 1.034 84 T HN 0.714 nan 8.240 nan 0.000 0.467 85 Y N -1.842 118.337 120.300 -0.201 0.000 2.581 85 Y HA 0.672 5.228 4.550 0.010 0.000 0.337 85 Y C -0.633 175.180 175.900 -0.145 0.000 1.108 85 Y CA -1.327 56.664 58.100 -0.181 0.000 1.033 85 Y CB 0.628 38.944 38.460 -0.239 0.000 1.318 85 Y HN 0.654 nan 8.280 nan 0.000 0.459 86 T N 2.822 117.344 114.554 -0.053 0.000 2.884 86 T HA 0.348 4.706 4.350 0.014 0.000 0.298 86 T C 0.288 174.926 174.700 -0.103 0.000 0.998 86 T CA -0.168 61.833 62.100 -0.164 0.000 1.124 86 T CB 0.581 69.429 68.868 -0.032 0.000 0.931 86 T HN 0.835 nan 8.240 nan 0.000 0.531 87 S N 1.403 116.946 115.700 -0.260 0.000 2.589 87 S HA 0.014 4.493 4.470 0.014 0.000 0.265 87 S C 1.711 176.263 174.600 -0.080 0.000 1.342 87 S CA -0.736 57.408 58.200 -0.092 0.000 1.005 87 S CB 0.035 63.129 63.200 -0.176 0.000 0.909 87 S HN 0.822 nan 8.310 nan 0.000 0.555 88 C N 1.526 120.797 119.300 -0.047 0.000 2.403 88 C HA -0.052 4.417 4.460 0.014 0.000 0.282 88 C C 2.208 177.157 174.990 -0.068 0.000 1.297 88 C CA 1.090 60.069 59.018 -0.065 0.000 1.785 88 C CB -1.455 26.248 27.740 -0.061 0.000 1.963 88 C HN 0.956 nan 8.230 nan 0.000 0.507 89 E N -0.530 119.620 120.200 -0.083 0.000 2.451 89 E HA 0.067 4.425 4.350 0.014 0.000 0.194 89 E C -0.330 176.216 176.600 -0.091 0.000 1.027 89 E CA 0.136 56.492 56.400 -0.073 0.000 0.914 89 E CB -0.590 29.075 29.700 -0.059 0.000 1.054 89 E HN 0.487 nan 8.360 nan 0.000 0.461 90 D N 2.003 122.320 120.400 -0.138 0.000 2.708 90 D HA -0.177 4.472 4.640 0.014 0.000 0.236 90 D C -0.046 176.140 176.300 -0.191 0.000 1.146 90 D CA 1.238 55.153 54.000 -0.142 0.000 0.662 90 D CB -1.216 39.599 40.800 0.025 0.000 1.059 90 D HN 0.546 nan 8.370 nan 0.000 0.428 91 N N -0.575 117.864 118.700 -0.434 0.000 2.116 91 N HA 0.115 4.863 4.740 0.014 0.000 0.230 91 N C -0.269 174.963 175.510 -0.464 0.000 1.326 91 N CA -0.175 52.713 53.050 -0.271 0.000 0.867 91 N CB 0.834 39.269 38.487 -0.088 0.000 1.174 91 N HN 0.057 nan 8.380 nan 0.000 0.506 92 K N 0.026 119.823 120.400 -1.006 0.000 2.535 92 K HA 0.502 4.831 4.320 0.014 0.000 0.251 92 K C -1.930 174.078 176.600 -0.987 0.000 0.942 92 K CA -0.409 55.461 56.287 -0.695 0.000 0.798 92 K CB 1.704 33.980 32.500 -0.373 0.000 1.267 92 K HN -0.074 nan 8.250 nan 0.000 0.434 93 F N 0.762 120.632 119.950 -0.134 0.000 2.569 93 F HA 0.272 4.808 4.527 0.015 0.000 0.312 93 F C 0.311 176.013 175.800 -0.163 0.000 1.109 93 F CA -0.910 57.011 58.000 -0.132 0.000 0.919 93 F CB 2.413 41.369 39.000 -0.073 0.000 1.211 93 F HN 0.554 nan 8.300 nan 0.000 0.446 94 S N 0.234 115.923 115.700 -0.019 0.000 3.698 94 S HA -0.197 4.281 4.470 0.014 0.000 0.338 94 S C -0.325 174.151 174.600 -0.207 0.000 1.089 94 S CA 0.455 58.605 58.200 -0.083 0.000 0.991 94 S CB -1.669 61.532 63.200 0.001 0.000 0.909 94 S HN 0.683 nan 8.310 nan 0.000 0.485 95 E N 1.727 121.668 120.200 -0.432 0.000 2.257 95 E HA 0.218 4.576 4.350 0.014 0.000 0.278 95 E C -2.473 173.837 176.600 -0.484 0.000 1.049 95 E CA -1.658 54.410 56.400 -0.552 0.000 0.876 95 E CB 0.409 29.535 29.700 -0.957 0.000 1.035 95 E HN 0.221 nan 8.360 nan 0.000 0.419 96 P HA 0.134 nan 4.420 nan 0.000 0.292 96 P C -0.822 176.392 177.300 -0.144 0.000 1.287 96 P CA -0.395 62.556 63.100 -0.250 0.000 0.800 96 P CB 1.013 32.674 31.700 -0.065 0.000 0.945 97 V N 4.406 124.191 119.914 -0.214 0.000 2.495 97 V HA 0.490 4.618 4.120 0.014 0.000 0.298 97 V C -0.014 175.956 176.094 -0.207 0.000 1.031 97 V CA -0.722 61.498 62.300 -0.133 0.000 0.871 97 V CB 2.112 33.878 31.823 -0.095 0.000 0.988 97 V HN 0.251 nan 8.190 nan 0.000 0.432 98 V N 5.548 125.385 119.914 -0.128 0.000 2.588 98 V HA 0.677 4.805 4.120 0.014 0.000 0.304 98 V C -0.251 175.795 176.094 -0.079 0.000 1.042 98 V CA -0.536 61.658 62.300 -0.177 0.000 0.877 98 V CB 1.643 33.222 31.823 -0.407 0.000 0.996 98 V HN 0.975 nan 8.190 nan 0.000 0.425 99 M N 2.379 121.973 119.600 -0.010 0.000 2.572 99 M HA 0.818 5.306 4.480 0.014 0.000 0.299 99 M C -0.444 175.942 176.300 0.143 0.000 1.205 99 M CA -0.431 54.908 55.300 0.064 0.000 0.876 99 M CB 2.511 35.152 32.600 0.070 0.000 1.728 99 M HN 0.603 nan 8.290 nan 0.000 0.458 100 T N 0.779 115.396 114.554 0.106 0.000 2.902 100 T HA 0.730 5.088 4.350 0.014 0.000 0.283 100 T C -0.457 174.271 174.700 0.047 0.000 1.009 100 T CA -0.849 61.273 62.100 0.036 0.000 1.051 100 T CB 1.242 70.061 68.868 -0.082 0.000 0.999 100 T HN 0.711 nan 8.240 nan 0.000 0.474 101 L N 3.027 124.276 121.223 0.044 0.000 2.322 101 L HA 0.465 4.814 4.340 0.014 0.000 0.281 101 L C 0.629 177.451 176.870 -0.080 0.000 1.014 101 L CA -1.066 53.808 54.840 0.057 0.000 0.815 101 L CB 1.361 43.539 42.059 0.197 0.000 1.247 101 L HN 0.754 nan 8.230 nan 0.000 0.421 102 N N 3.000 121.657 118.700 -0.072 0.000 2.442 102 N HA 0.040 4.789 4.740 0.014 0.000 0.265 102 N C 0.686 176.078 175.510 -0.196 0.000 1.138 102 N CA -0.182 52.785 53.050 -0.138 0.000 0.956 102 N CB 1.215 39.655 38.487 -0.078 0.000 1.067 102 N HN 0.686 nan 8.380 nan 0.000 0.474 103 K N 2.975 123.120 120.400 -0.426 0.000 2.057 103 K HA -0.149 4.179 4.320 0.014 0.000 0.206 103 K C 1.984 178.477 176.600 -0.179 0.000 1.050 103 K CA 1.549 57.452 56.287 -0.640 0.000 0.935 103 K CB -0.396 31.255 32.500 -1.415 0.000 0.715 103 K HN 0.604 nan 8.250 nan 0.000 0.439 104 E N 2.957 123.072 120.200 -0.143 0.000 2.058 104 E HA -0.259 4.099 4.350 0.014 0.000 0.194 104 E C 1.767 178.361 176.600 -0.010 0.000 0.997 104 E CA 1.762 58.130 56.400 -0.054 0.000 0.801 104 E CB -1.051 28.615 29.700 -0.057 0.000 0.746 104 E HN 0.527 nan 8.360 nan 0.000 0.450 105 N N -0.279 118.414 118.700 -0.012 0.000 2.142 105 N HA -0.152 4.596 4.740 0.014 0.000 0.186 105 N C 2.078 177.631 175.510 0.072 0.000 1.023 105 N CA 2.073 55.137 53.050 0.024 0.000 0.852 105 N CB -0.174 38.322 38.487 0.015 0.000 0.998 105 N HN 0.440 nan 8.380 nan 0.000 0.424 106 T N 2.314 116.924 114.554 0.093 0.000 2.684 106 T HA -0.118 4.241 4.350 0.014 0.000 0.267 106 T C 1.931 176.688 174.700 0.095 0.000 1.036 106 T CA 0.521 62.716 62.100 0.157 0.000 1.148 106 T CB -0.312 68.705 68.868 0.249 0.000 0.863 106 T HN 0.081 nan 8.240 nan 0.000 0.436 107 L N 2.404 123.663 121.223 0.060 0.000 1.978 107 L HA -0.166 4.182 4.340 0.014 0.000 0.218 107 L C 2.304 179.226 176.870 0.087 0.000 1.075 107 L CA 1.741 56.596 54.840 0.025 0.000 0.767 107 L CB -1.416 40.672 42.059 0.048 0.000 0.890 107 L HN 0.381 nan 8.230 nan 0.000 0.434 108 N N -0.923 117.823 118.700 0.077 0.000 2.166 108 N HA -0.221 4.528 4.740 0.014 0.000 0.186 108 N C 1.764 177.329 175.510 0.092 0.000 1.019 108 N CA 1.268 54.359 53.050 0.068 0.000 0.856 108 N CB 0.105 38.617 38.487 0.041 0.000 0.993 108 N HN 0.553 nan 8.380 nan 0.000 0.426 109 Q N -0.723 119.159 119.800 0.135 0.000 2.079 109 Q HA -0.098 4.251 4.340 0.014 0.000 0.200 109 Q C 1.755 177.851 176.000 0.160 0.000 0.974 109 Q CA 1.121 57.004 55.803 0.135 0.000 0.840 109 Q CB -0.091 28.742 28.738 0.160 0.000 0.898 109 Q HN 0.346 nan 8.270 nan 0.000 0.430 110 F N 1.258 121.190 119.950 -0.030 0.000 2.171 110 F HA -0.165 4.370 4.527 0.013 0.000 0.300 110 F C 2.053 177.800 175.800 -0.087 0.000 1.090 110 F CA 1.266 59.215 58.000 -0.085 0.000 1.293 110 F CB -0.024 38.905 39.000 -0.118 0.000 1.013 110 F HN -0.047 nan 8.300 nan 0.000 0.486 111 K N -0.193 120.285 120.400 0.131 0.000 2.148 111 K HA -0.124 4.204 4.320 0.014 0.000 0.204 111 K C 1.697 178.305 176.600 0.014 0.000 1.050 111 K CA 1.439 57.757 56.287 0.051 0.000 0.942 111 K CB -0.329 32.198 32.500 0.045 0.000 0.724 111 K HN 0.381 nan 8.250 nan 0.000 0.446 112 N N 0.262 118.970 118.700 0.014 0.000 2.216 112 N HA -0.078 4.671 4.740 0.014 0.000 0.183 112 N C 0.855 176.344 175.510 -0.036 0.000 1.017 112 N CA 0.426 53.471 53.050 -0.008 0.000 0.861 112 N CB 0.150 38.635 38.487 -0.003 0.000 0.986 112 N HN -0.022 nan 8.380 nan 0.000 0.428 113 L N 0.303 121.485 121.223 -0.068 0.000 2.599 113 L HA 0.150 4.498 4.340 0.014 0.000 0.230 113 L C 1.447 178.254 176.870 -0.105 0.000 1.141 113 L CA 0.676 55.453 54.840 -0.106 0.000 0.877 113 L CB -1.326 40.625 42.059 -0.180 0.000 1.009 113 L HN 0.261 nan 8.230 nan 0.000 0.447 114 G N -0.982 107.772 108.800 -0.077 0.000 2.153 114 G HA2 -0.308 3.661 3.960 0.014 0.000 0.252 114 G HA3 -0.308 3.661 3.960 0.014 0.000 0.252 114 G C 1.010 175.858 174.900 -0.085 0.000 0.994 114 G CA 0.573 45.637 45.100 -0.060 0.000 0.698 114 G HN 0.245 nan 8.290 nan 0.000 0.521 115 L N -1.380 119.745 121.223 -0.162 0.000 2.554 115 L HA 0.582 4.931 4.340 0.014 0.000 0.226 115 L C 0.845 177.654 176.870 -0.102 0.000 1.137 115 L CA 1.124 55.811 54.840 -0.255 0.000 0.863 115 L CB -0.669 40.955 42.059 -0.726 0.000 0.985 115 L HN 0.381 nan 8.230 nan 0.000 0.451 116 L N -0.928 120.280 121.223 -0.025 0.000 2.565 116 L HA 0.453 4.801 4.340 0.014 0.000 0.261 116 L C -0.096 176.782 176.870 0.013 0.000 0.932 116 L CA -0.183 54.670 54.840 0.021 0.000 0.878 116 L CB 0.970 43.077 42.059 0.080 0.000 1.333 116 L HN 0.088 nan 8.230 nan 0.000 0.409 117 D N 1.020 121.425 120.400 0.008 0.000 2.423 117 D HA 0.473 5.121 4.640 0.014 0.000 0.238 117 D C 1.357 177.662 176.300 0.008 0.000 1.142 117 D CA 0.462 54.465 54.000 0.005 0.000 0.884 117 D CB 0.749 41.551 40.800 0.004 0.000 1.199 117 D HN 1.038 nan 8.370 nan 0.000 0.438 118 S N 0.314 116.018 115.700 0.006 0.000 2.407 118 S HA -0.229 4.249 4.470 0.014 0.000 0.235 118 S C 1.423 176.027 174.600 0.008 0.000 1.036 118 S CA 1.888 60.093 58.200 0.007 0.000 1.013 118 S CB -0.604 62.599 63.200 0.004 0.000 0.820 118 S HN 0.812 nan 8.310 nan 0.000 0.476 119 N N 0.541 119.245 118.700 0.005 0.000 2.320 119 N HA 0.206 4.955 4.740 0.014 0.000 0.237 119 N C -0.671 174.841 175.510 0.003 0.000 1.129 119 N CA -0.183 52.869 53.050 0.004 0.000 0.854 119 N CB 0.459 38.947 38.487 0.003 0.000 1.083 119 N HN 0.228 nan 8.380 nan 0.000 0.504 120 V N 1.428 121.344 119.914 0.004 0.000 2.470 120 V HA 0.200 4.329 4.120 0.014 0.000 0.276 120 V C 1.773 177.867 176.094 0.001 0.000 1.040 120 V CA 0.845 63.145 62.300 0.000 0.000 1.008 120 V CB 0.664 32.485 31.823 -0.003 0.000 0.990 120 V HN 0.543 nan 8.190 nan 0.000 0.477 121 T N 2.313 116.867 114.554 0.000 0.000 3.044 121 T HA 0.047 4.405 4.350 0.014 0.000 0.255 121 T C 0.815 175.523 174.700 0.012 0.000 1.073 121 T CA 0.257 62.360 62.100 0.005 0.000 1.125 121 T CB 0.058 68.928 68.868 0.004 0.000 0.908 121 T HN 0.562 nan 8.240 nan 0.000 0.480 122 D N 0.051 120.452 120.400 0.002 0.000 2.396 122 D HA 0.275 4.923 4.640 0.014 0.000 0.225 122 D C 0.508 176.801 176.300 -0.011 0.000 1.121 122 D CA -1.174 52.830 54.000 0.006 0.000 0.853 122 D CB 0.219 41.011 40.800 -0.013 0.000 1.043 122 D HN 0.258 nan 8.370 nan 0.000 0.500 123 F N 3.315 123.190 119.950 -0.125 0.000 2.333 123 F HA -0.127 4.408 4.527 0.014 0.000 0.300 123 F C 1.738 177.410 175.800 -0.213 0.000 1.083 123 F CA 1.106 58.994 58.000 -0.186 0.000 1.395 123 F CB 0.401 39.296 39.000 -0.175 0.000 1.056 123 F HN 0.361 nan 8.300 nan 0.000 0.529 124 E N 0.442 120.517 120.200 -0.210 0.000 2.265 124 E HA -0.135 4.223 4.350 0.014 0.000 0.196 124 E C 2.215 178.623 176.600 -0.321 0.000 0.996 124 E CA 0.818 57.046 56.400 -0.288 0.000 0.832 124 E CB -0.118 29.520 29.700 -0.103 0.000 0.756 124 E HN 0.159 nan 8.360 nan 0.000 0.491 125 K N -0.857 119.383 120.400 -0.266 0.000 2.103 125 K HA -0.148 4.181 4.320 0.014 0.000 0.207 125 K C 2.235 178.645 176.600 -0.318 0.000 1.048 125 K CA 1.302 57.460 56.287 -0.215 0.000 0.930 125 K CB -1.088 31.332 32.500 -0.133 0.000 0.716 125 K HN 0.467 nan 8.250 nan 0.000 0.444 126 C N -0.226 118.674 119.300 -0.666 0.000 2.440 126 C HA -0.002 4.466 4.460 0.014 0.000 0.278 126 C C 2.612 177.214 174.990 -0.647 0.000 1.295 126 C CA 0.337 58.773 59.018 -0.970 0.000 1.738 126 C CB -0.984 25.849 27.740 -1.512 0.000 1.987 126 C HN 0.354 nan 8.230 nan 0.000 0.492 127 V N 1.150 120.584 119.914 -0.800 0.000 2.358 127 V HA -0.233 3.896 4.120 0.014 0.000 0.246 127 V C 2.571 178.516 176.094 -0.249 0.000 1.047 127 V CA 2.314 64.240 62.300 -0.623 0.000 1.035 127 V CB -0.749 30.649 31.823 -0.708 0.000 0.658 127 V HN 0.653 nan 8.190 nan 0.000 0.452 128 E N -0.582 119.500 120.200 -0.197 0.000 2.077 128 E HA -0.292 4.066 4.350 0.014 0.000 0.193 128 E C 2.212 178.788 176.600 -0.040 0.000 0.989 128 E CA 1.798 58.147 56.400 -0.085 0.000 0.800 128 E CB -0.312 29.349 29.700 -0.065 0.000 0.746 128 E HN 0.695 nan 8.360 nan 0.000 0.452 129 Y N 0.970 121.194 120.300 -0.126 0.000 2.163 129 Y HA -0.160 4.398 4.550 0.013 0.000 0.288 129 Y C 2.003 177.778 175.900 -0.209 0.000 1.136 129 Y CA 1.937 59.981 58.100 -0.093 0.000 1.147 129 Y CB -0.101 38.429 38.460 0.116 0.000 0.987 129 Y HN 0.033 nan 8.280 nan 0.000 0.509 130 I N -0.005 120.508 120.570 -0.094 0.000 2.202 130 I HA -0.307 3.872 4.170 0.014 0.000 0.242 130 I C 2.435 178.433 176.117 -0.197 0.000 1.091 130 I CA 1.419 62.563 61.300 -0.260 0.000 1.368 130 I CB -0.435 37.581 38.000 0.028 0.000 1.058 130 I HN 0.149 nan 8.210 nan 0.000 0.410 131 R N 1.181 121.650 120.500 -0.052 0.000 2.091 131 R HA -0.203 4.145 4.340 0.014 0.000 0.238 131 R C 2.683 178.867 176.300 -0.193 0.000 1.136 131 R CA 2.025 58.078 56.100 -0.078 0.000 0.959 131 R CB -0.727 29.579 30.300 0.010 0.000 0.856 131 R HN 0.378 nan 8.270 nan 0.000 0.437 132 K N 1.077 121.344 120.400 -0.221 0.000 2.057 132 K HA -0.167 4.161 4.320 0.014 0.000 0.207 132 K C 2.022 178.432 176.600 -0.317 0.000 1.049 132 K CA 1.414 57.550 56.287 -0.251 0.000 0.931 132 K CB -0.617 31.730 32.500 -0.256 0.000 0.714 132 K HN 0.130 nan 8.250 nan 0.000 0.440 133 Q N -0.295 119.228 119.800 -0.463 0.000 2.170 133 Q HA 0.024 4.372 4.340 0.014 0.000 0.203 133 Q C 2.432 178.337 176.000 -0.159 0.000 0.976 133 Q CA 1.656 57.217 55.803 -0.403 0.000 0.858 133 Q CB -0.691 27.624 28.738 -0.705 0.000 0.907 133 Q HN 0.663 nan 8.270 nan 0.000 0.433 134 A N 1.022 123.680 122.820 -0.269 0.000 1.873 134 A HA -0.147 4.181 4.320 0.014 0.000 0.215 134 A C 2.046 179.333 177.584 -0.495 0.000 1.186 134 A CA 1.110 52.744 52.037 -0.671 0.000 0.616 134 A CB -0.471 17.809 19.000 -1.201 0.000 0.823 134 A HN 0.244 nan 8.150 nan 0.000 0.442 135 I N 0.225 120.603 120.570 -0.320 0.000 2.151 135 I HA -0.267 3.912 4.170 0.014 0.000 0.243 135 I C 2.457 178.511 176.117 -0.104 0.000 1.080 135 I CA 1.468 62.660 61.300 -0.179 0.000 1.339 135 I CB -1.493 36.424 38.000 -0.137 0.000 1.039 135 I HN 0.295 nan 8.210 nan 0.000 0.409 136 L N -0.572 120.591 121.223 -0.100 0.000 2.201 136 L HA -0.161 4.187 4.340 0.014 0.000 0.212 136 L C 2.190 179.059 176.870 -0.002 0.000 1.105 136 L CA 1.216 56.026 54.840 -0.051 0.000 0.775 136 L CB -0.674 41.346 42.059 -0.065 0.000 0.913 136 L HN 0.201 nan 8.230 nan 0.000 0.440 137 T N -1.264 113.306 114.554 0.027 0.000 3.086 137 T HA 0.236 4.594 4.350 0.014 0.000 0.250 137 T C 1.158 175.950 174.700 0.154 0.000 1.074 137 T CA 0.772 62.940 62.100 0.114 0.000 0.988 137 T CB 0.172 69.185 68.868 0.242 0.000 0.988 137 T HN 0.606 nan 8.240 nan 0.000 0.530 138 G N 1.249 110.117 108.800 0.113 0.000 2.163 138 G HA2 -0.124 3.844 3.960 0.014 0.000 0.213 138 G HA3 -0.124 3.844 3.960 0.014 0.000 0.213 138 G C -0.077 174.959 174.900 0.226 0.000 0.991 138 G CA 0.074 45.251 45.100 0.128 0.000 0.653 138 G HN 0.622 nan 8.290 nan 0.000 0.518 139 F N -1.565 118.371 119.950 -0.024 0.000 2.706 139 F HA 0.981 5.516 4.527 0.014 0.000 0.328 139 F C -0.272 175.529 175.800 0.000 0.000 1.123 139 F CA -1.486 56.503 58.000 -0.019 0.000 0.978 139 F CB 0.757 39.731 39.000 -0.044 0.000 1.404 139 F HN 0.495 nan 8.300 nan 0.000 0.497 140 K N 0.922 121.325 120.400 0.005 0.000 2.378 140 K HA 0.804 5.132 4.320 0.014 0.000 0.252 140 K C -1.518 175.068 176.600 -0.023 0.000 0.931 140 K CA -0.600 55.626 56.287 -0.103 0.000 0.794 140 K CB 1.347 33.846 32.500 -0.001 0.000 1.181 140 K HN 0.784 nan 8.250 nan 0.000 0.425 141 I N 2.612 123.124 120.570 -0.096 0.000 2.330 141 I HA 0.231 4.409 4.170 0.014 0.000 0.289 141 I C 0.269 176.423 176.117 0.062 0.000 1.001 141 I CA -0.815 60.481 61.300 -0.006 0.000 1.193 141 I CB 1.825 39.778 38.000 -0.080 0.000 1.345 141 I HN 0.661 nan 8.210 nan 0.000 0.461 142 S N 4.573 120.330 115.700 0.095 0.000 2.593 142 S HA 0.137 4.615 4.470 0.014 0.000 0.269 142 S C 0.431 175.161 174.600 0.216 0.000 1.334 142 S CA -0.377 57.905 58.200 0.137 0.000 1.015 142 S CB 0.547 63.829 63.200 0.137 0.000 0.912 142 S HN 0.629 nan 8.310 nan 0.000 0.541 143 N N 1.209 120.044 118.700 0.224 0.000 2.672 143 N HA 0.286 5.034 4.740 0.014 0.000 0.295 143 N C -2.098 173.562 175.510 0.249 0.000 1.924 143 N CA -1.804 51.420 53.050 0.290 0.000 0.851 143 N CB 0.542 39.178 38.487 0.249 0.000 1.281 143 N HN 0.234 nan 8.380 nan 0.000 0.494 144 P HA -0.054 nan 4.420 nan 0.000 0.223 144 P C 0.778 178.084 177.300 0.010 0.000 1.144 144 P CA 0.850 64.011 63.100 0.102 0.000 0.783 144 P CB 0.049 31.783 31.700 0.057 0.000 0.771 145 F N -0.166 119.890 119.950 0.177 0.000 2.698 145 F HA 0.051 4.587 4.527 0.016 0.000 0.295 145 F C 1.664 177.550 175.800 0.144 0.000 1.124 145 F CA 0.266 58.376 58.000 0.183 0.000 1.426 145 F CB 0.198 39.331 39.000 0.221 0.000 1.120 145 F HN -0.203 nan 8.300 nan 0.000 0.583 160 S N 0.236 115.932 115.700 -0.007 0.000 2.593 160 S HA 0.598 5.076 4.470 0.014 0.000 0.269 160 S C -0.698 173.919 174.600 0.028 0.000 1.334 160 S CA 0.054 58.161 58.200 -0.155 0.000 1.015 160 S CB 0.196 63.002 63.200 -0.656 0.000 0.912 160 S HN 0.359 nan 8.310 nan 0.000 0.541 161 F N -1.141 118.869 119.950 0.099 0.000 2.741 161 F HA 0.757 5.293 4.527 0.015 0.000 0.313 161 F C -0.898 175.232 175.800 0.550 0.000 1.153 161 F CA -1.322 56.893 58.000 0.359 0.000 0.931 161 F CB 1.012 40.063 39.000 0.084 0.000 1.335 161 F HN 0.734 nan 8.300 nan 0.000 0.460 162 H N 0.388 119.747 119.070 0.482 0.000 2.961 162 H HA 0.876 5.441 4.556 0.015 0.000 0.371 162 H C -1.773 173.626 175.328 0.119 0.000 1.190 162 H CA -1.306 54.808 56.048 0.111 0.000 1.138 162 H CB 2.136 31.691 29.762 -0.345 0.000 1.816 162 H HN 1.036 nan 8.280 nan 0.000 0.551 163 L N -1.128 120.153 121.223 0.098 0.000 2.518 163 L HA 0.525 4.873 4.340 0.014 0.000 0.257 163 L C -1.049 175.855 176.870 0.056 0.000 0.980 163 L CA -1.202 53.680 54.840 0.070 0.000 0.837 163 L CB 2.083 44.215 42.059 0.121 0.000 1.410 163 L HN 0.570 nan 8.230 nan 0.000 0.410 164 Q N 1.189 121.021 119.800 0.053 0.000 2.259 164 Q HA 0.659 5.007 4.340 0.014 0.000 0.249 164 Q C -0.238 175.815 176.000 0.087 0.000 0.914 164 Q CA -0.184 55.652 55.803 0.054 0.000 0.904 164 Q CB 1.909 30.675 28.738 0.047 0.000 1.213 164 Q HN 1.032 nan 8.270 nan 0.000 0.428 165 C N -0.126 119.255 119.300 0.135 0.000 3.336 165 C HA 0.700 5.169 4.460 0.014 0.000 0.339 165 C C -0.740 174.383 174.990 0.220 0.000 1.468 165 C CA -0.930 58.206 59.018 0.196 0.000 1.287 165 C CB 1.126 28.970 27.740 0.174 0.000 1.682 165 C HN 0.864 nan 8.230 nan 0.000 0.451 166 H N -0.183 118.988 119.070 0.168 0.000 2.499 166 H HA 0.771 5.337 4.556 0.015 0.000 0.340 166 H C -0.230 175.179 175.328 0.134 0.000 1.148 166 H CA -0.060 56.095 56.048 0.178 0.000 1.215 166 H CB 1.048 30.871 29.762 0.101 0.000 1.529 166 H HN 0.783 nan 8.280 nan 0.000 0.510 167 R N 1.931 122.569 120.500 0.229 0.000 2.310 167 R HA 0.440 4.789 4.340 0.014 0.000 0.316 167 R C 0.593 176.959 176.300 0.110 0.000 1.004 167 R CA 0.444 56.569 56.100 0.041 0.000 0.900 167 R CB -0.096 30.165 30.300 -0.064 0.000 1.152 167 R HN 0.906 nan 8.270 nan 0.000 0.513 168 G N 2.131 110.972 108.800 0.070 0.000 2.591 168 G HA2 -0.463 3.506 3.960 0.014 0.000 0.298 168 G HA3 -0.463 3.506 3.960 0.014 0.000 0.298 168 G C 0.824 175.815 174.900 0.152 0.000 1.195 168 G CA 0.716 45.864 45.100 0.078 0.000 0.989 168 G HN 0.789 nan 8.290 nan 0.000 0.551 169 T N -0.906 113.739 114.554 0.151 0.000 3.067 169 T HA 0.308 4.667 4.350 0.014 0.000 0.257 169 T C 0.867 175.749 174.700 0.303 0.000 1.105 169 T CA 1.531 63.749 62.100 0.196 0.000 1.104 169 T CB 0.116 69.053 68.868 0.115 0.000 0.925 169 T HN 0.503 nan 8.240 nan 0.000 0.498 170 K N 2.488 123.026 120.400 0.231 0.000 2.211 170 K HA 0.383 4.711 4.320 0.014 0.000 0.275 170 K C -0.223 176.394 176.600 0.029 0.000 1.024 170 K CA -0.279 56.092 56.287 0.141 0.000 0.887 170 K CB 2.168 34.748 32.500 0.134 0.000 1.084 170 K HN 0.476 nan 8.250 nan 0.000 0.463 171 E N 1.097 121.165 120.200 -0.219 0.000 2.366 171 E HA 0.399 4.757 4.350 0.014 0.000 0.266 171 E C -0.240 176.303 176.600 -0.096 0.000 1.051 171 E CA -0.343 55.811 56.400 -0.410 0.000 0.884 171 E CB 0.880 30.300 29.700 -0.467 0.000 1.006 171 E HN 0.734 nan 8.360 nan 0.000 0.417 172 G N 0.855 109.641 108.800 -0.022 0.000 2.663 172 G HA2 0.397 4.365 3.960 0.014 0.000 0.299 172 G HA3 0.397 4.365 3.960 0.014 0.000 0.299 172 G C -1.308 173.474 174.900 -0.196 0.000 1.372 172 G CA -0.343 44.567 45.100 -0.317 0.000 0.781 172 G HN 0.466 nan 8.290 nan 0.000 0.491 173 T N -0.816 113.468 114.554 -0.451 0.000 2.824 173 T HA 0.583 4.942 4.350 0.014 0.000 0.282 173 T C -1.389 173.116 174.700 -0.324 0.000 0.993 173 T CA -0.493 61.432 62.100 -0.291 0.000 0.967 173 T CB 1.343 70.034 68.868 -0.294 0.000 0.960 173 T HN 0.423 nan 8.240 nan 0.000 0.441 174 L N 5.413 126.532 121.223 -0.173 0.000 2.272 174 L HA 0.528 4.876 4.340 0.014 0.000 0.289 174 L C -1.294 175.426 176.870 -0.251 0.000 1.032 174 L CA -0.643 54.087 54.840 -0.182 0.000 0.810 174 L CB 0.451 42.449 42.059 -0.102 0.000 1.205 174 L HN 0.712 nan 8.230 nan 0.000 0.422 175 Y N 4.666 124.833 120.300 -0.221 0.000 2.331 175 Y HA 0.386 4.943 4.550 0.012 0.000 0.338 175 Y C -0.446 175.233 175.900 -0.367 0.000 0.976 175 Y CA -0.165 57.884 58.100 -0.085 0.000 1.137 175 Y CB 0.931 39.353 38.460 -0.063 0.000 1.172 175 Y HN 0.383 nan 8.280 nan 0.000 0.478 176 F N 5.054 124.770 119.950 -0.390 0.000 2.309 176 F HA 0.391 4.927 4.527 0.015 0.000 0.366 176 F C -0.235 175.327 175.800 -0.397 0.000 1.104 176 F CA -0.493 57.033 58.000 -0.791 0.000 1.179 176 F CB 0.237 38.175 39.000 -1.771 0.000 1.437 176 F HN 0.230 nan 8.300 nan 0.000 0.528 177 L N 4.072 125.306 121.223 0.018 0.000 2.387 177 L HA 0.400 4.749 4.340 0.014 0.000 0.266 177 L C -1.372 175.656 176.870 0.263 0.000 1.059 177 L CA -2.027 52.895 54.840 0.135 0.000 0.801 177 L CB 0.810 42.965 42.059 0.161 0.000 1.223 177 L HN 0.210 nan 8.230 nan 0.000 0.456 178 P HA -0.164 nan 4.420 nan 0.000 0.216 178 P C 0.293 177.651 177.300 0.097 0.000 1.154 178 P CA 1.464 64.645 63.100 0.135 0.000 0.865 178 P CB 0.215 31.969 31.700 0.090 0.000 0.789 179 D N -4.312 116.149 120.400 0.101 0.000 2.500 179 D HA 0.119 4.768 4.640 0.014 0.000 0.217 179 D C 0.062 176.162 176.300 -0.332 0.000 1.159 179 D CA 0.211 54.155 54.000 -0.092 0.000 0.828 179 D CB 0.429 41.149 40.800 -0.134 0.000 1.039 179 D HN 0.306 nan 8.370 nan 0.000 0.512 180 H N -0.645 118.509 119.070 0.140 0.000 2.961 180 H HA 0.503 5.069 4.556 0.015 0.000 0.371 180 H C -0.591 174.764 175.328 0.045 0.000 1.190 180 H CA -0.512 55.597 56.048 0.103 0.000 1.138 180 H CB 2.156 31.954 29.762 0.060 0.000 1.816 180 H HN -0.213 nan 8.280 nan 0.000 0.551 181 I N 2.957 123.602 120.570 0.126 0.000 2.404 181 I HA 0.361 4.540 4.170 0.014 0.000 0.293 181 I C -0.485 175.585 176.117 -0.079 0.000 0.992 181 I CA -0.475 60.749 61.300 -0.126 0.000 1.149 181 I CB 1.325 39.153 38.000 -0.287 0.000 1.315 181 I HN 0.293 nan 8.210 nan 0.000 0.446 182 I N 5.559 126.007 120.570 -0.204 0.000 2.433 182 I HA 0.308 4.486 4.170 0.014 0.000 0.292 182 I C -0.956 175.021 176.117 -0.233 0.000 1.001 182 I CA -0.625 60.503 61.300 -0.287 0.000 1.119 182 I CB 1.942 39.665 38.000 -0.461 0.000 1.289 182 I HN 0.402 nan 8.210 nan 0.000 0.438 183 F N 5.435 125.140 119.950 -0.407 0.000 2.361 183 F HA 0.750 5.287 4.527 0.017 0.000 0.364 183 F C 0.257 175.764 175.800 -0.488 0.000 1.117 183 F CA -0.411 57.365 58.000 -0.373 0.000 1.071 183 F CB 0.917 39.822 39.000 -0.158 0.000 1.188 183 F HN 0.408 nan 8.300 nan 0.000 0.464 184 G N 3.861 111.939 108.800 -1.203 0.000 2.630 184 G HA2 0.504 4.472 3.960 0.014 0.000 0.296 184 G HA3 0.504 4.472 3.960 0.014 0.000 0.296 184 G C -1.270 173.026 174.900 -1.007 0.000 1.285 184 G CA -0.542 43.638 45.100 -1.534 0.000 0.958 184 G HN 0.490 nan 8.290 nan 0.000 0.479 185 F N -0.431 119.314 119.950 -0.342 0.000 2.880 185 F HA 0.341 4.874 4.527 0.010 0.000 0.328 185 F C 1.051 176.761 175.800 -0.149 0.000 1.146 185 F CA -0.443 57.402 58.000 -0.258 0.000 1.135 185 F CB 0.782 39.598 39.000 -0.306 0.000 1.151 185 F HN 0.104 nan 8.300 nan 0.000 0.523 186 K N 1.437 121.818 120.400 -0.032 0.000 2.295 186 K HA 0.425 4.753 4.320 0.014 0.000 0.270 186 K C 0.639 177.255 176.600 0.025 0.000 1.011 186 K CA -0.197 56.097 56.287 0.010 0.000 0.953 186 K CB 0.316 32.818 32.500 0.003 0.000 0.956 186 K HN 0.081 nan 8.250 nan 0.000 0.477 187 K N 3.425 123.855 120.400 0.051 0.000 2.412 187 K HA 0.121 4.449 4.320 0.014 0.000 0.281 187 K C -1.989 174.659 176.600 0.079 0.000 1.027 187 K CA -1.176 55.147 56.287 0.060 0.000 0.989 187 K CB -0.912 31.619 32.500 0.051 0.000 0.935 187 K HN 0.520 nan 8.250 nan 0.000 0.475 188 P HA 0.444 nan 4.420 nan 0.000 0.290 188 P C -0.727 176.622 177.300 0.081 0.000 1.276 188 P CA -0.674 62.476 63.100 0.083 0.000 0.808 188 P CB 0.587 32.340 31.700 0.088 0.000 0.966 189 I N 2.654 123.254 120.570 0.049 0.000 2.556 189 I HA 0.094 4.273 4.170 0.014 0.000 0.284 189 I C 0.501 176.595 176.117 -0.039 0.000 1.114 189 I CA -0.208 61.093 61.300 0.002 0.000 1.418 189 I CB 0.213 38.275 38.000 0.103 0.000 1.394 189 I HN 0.107 nan 8.210 nan 0.000 0.552 190 L N 7.374 128.529 121.223 -0.112 0.000 2.296 190 L HA 0.507 4.855 4.340 0.014 0.000 0.286 190 L C -0.640 175.893 176.870 -0.560 0.000 1.023 190 L CA -0.652 53.965 54.840 -0.371 0.000 0.812 190 L CB 1.453 43.238 42.059 -0.457 0.000 1.223 190 L HN 0.433 nan 8.230 nan 0.000 0.421 191 L N 4.053 124.934 121.223 -0.569 0.000 2.325 191 L HA 0.599 4.948 4.340 0.014 0.000 0.281 191 L C -1.293 175.276 176.870 -0.503 0.000 1.004 191 L CA 0.183 54.772 54.840 -0.419 0.000 0.823 191 L CB 1.158 43.162 42.059 -0.091 0.000 1.236 191 L HN 0.245 nan 8.230 nan 0.000 0.415 192 F N 2.382 122.341 119.950 0.015 0.000 2.467 192 F HA 0.410 4.947 4.527 0.017 0.000 0.336 192 F C 0.128 175.986 175.800 0.097 0.000 1.123 192 F CA -0.891 57.124 58.000 0.025 0.000 0.964 192 F CB 1.310 40.284 39.000 -0.044 0.000 1.136 192 F HN 0.450 nan 8.300 nan 0.000 0.447 193 D N 1.688 122.242 120.400 0.256 0.000 2.424 193 D HA 0.276 4.924 4.640 0.014 0.000 0.244 193 D C 0.942 177.275 176.300 0.056 0.000 1.134 193 D CA 0.225 54.260 54.000 0.058 0.000 0.881 193 D CB 1.564 42.383 40.800 0.032 0.000 1.191 193 D HN 0.634 nan 8.370 nan 0.000 0.445 194 A N 2.111 124.915 122.820 -0.026 0.000 2.024 194 A HA -0.176 4.152 4.320 0.014 0.000 0.220 194 A C 1.992 179.586 177.584 0.017 0.000 1.164 194 A CA 1.699 53.761 52.037 0.043 0.000 0.643 194 A CB -0.513 18.491 19.000 0.006 0.000 0.806 194 A HN 0.553 nan 8.150 nan 0.000 0.451 195 S N -0.854 114.841 115.700 -0.008 0.000 2.561 195 S HA -0.035 4.443 4.470 0.014 0.000 0.225 195 S C 0.788 175.402 174.600 0.022 0.000 0.977 195 S CA 0.881 59.080 58.200 -0.002 0.000 0.926 195 S CB -0.158 63.035 63.200 -0.013 0.000 0.769 195 S HN 0.452 nan 8.310 nan 0.000 0.533 196 D N 1.303 121.730 120.400 0.047 0.000 2.340 196 D HA 0.271 4.919 4.640 0.014 0.000 0.220 196 D C 0.096 176.425 176.300 0.049 0.000 1.039 196 D CA 0.043 54.081 54.000 0.065 0.000 0.866 196 D CB -0.054 40.814 40.800 0.113 0.000 0.913 196 D HN 0.475 nan 8.370 nan 0.000 0.523 197 I N 1.327 121.916 120.570 0.031 0.000 2.436 197 I HA -0.009 4.169 4.170 0.014 0.000 0.289 197 I C 1.698 177.825 176.117 0.016 0.000 1.083 197 I CA 0.162 61.467 61.300 0.008 0.000 1.372 197 I CB 1.139 39.154 38.000 0.025 0.000 1.408 197 I HN -0.166 nan 8.210 nan 0.000 0.516 198 E N 3.918 124.124 120.200 0.011 0.000 2.102 198 E HA -0.022 4.337 4.350 0.014 0.000 0.190 198 E C 0.230 176.834 176.600 0.007 0.000 0.971 198 E CA 0.546 56.952 56.400 0.011 0.000 0.821 198 E CB 0.485 30.191 29.700 0.010 0.000 0.777 198 E HN 0.778 nan 8.360 nan 0.000 0.460 199 S N -1.300 114.399 115.700 -0.001 0.000 2.588 199 S HA 0.545 5.024 4.470 0.014 0.000 0.269 199 S C -0.937 173.645 174.600 -0.031 0.000 1.157 199 S CA -0.993 57.202 58.200 -0.009 0.000 0.824 199 S CB 1.827 65.017 63.200 -0.017 0.000 1.126 199 S HN -0.019 nan 8.310 nan 0.000 0.464 200 I N 1.591 122.120 120.570 -0.069 0.000 2.533 200 I HA 0.773 4.951 4.170 0.014 0.000 0.290 200 I C 0.085 175.983 176.117 -0.365 0.000 1.056 200 I CA -0.234 60.955 61.300 -0.186 0.000 1.057 200 I CB 1.223 39.122 38.000 -0.169 0.000 1.240 200 I HN 1.103 nan 8.210 nan 0.000 0.423 201 T N 2.051 116.397 114.554 -0.346 0.000 2.829 201 T HA 0.761 5.120 4.350 0.014 0.000 0.280 201 T C -0.927 173.565 174.700 -0.346 0.000 0.999 201 T CA -0.461 61.455 62.100 -0.306 0.000 0.983 201 T CB 0.999 69.811 68.868 -0.093 0.000 0.968 201 T HN 0.428 nan 8.240 nan 0.000 0.446 202 Y N 1.349 121.748 120.300 0.164 0.000 2.453 202 Y HA 0.688 5.247 4.550 0.014 0.000 0.326 202 Y C 0.987 176.966 175.900 0.132 0.000 1.186 202 Y CA -0.578 57.645 58.100 0.205 0.000 1.200 202 Y CB 1.940 40.507 38.460 0.179 0.000 1.247 202 Y HN 1.001 nan 8.280 nan 0.000 0.482 203 S N 0.503 116.399 115.700 0.328 0.000 2.552 203 S HA 0.608 5.086 4.470 0.014 0.000 0.272 203 S C -1.408 173.315 174.600 0.205 0.000 1.150 203 S CA -0.730 57.583 58.200 0.188 0.000 0.849 203 S CB 1.644 64.920 63.200 0.126 0.000 1.113 203 S HN 0.611 nan 8.310 nan 0.000 0.458 204 S N 1.279 117.056 115.700 0.127 0.000 2.607 204 S HA 0.821 5.299 4.470 0.014 0.000 0.303 204 S C -0.078 174.567 174.600 0.075 0.000 1.086 204 S CA -0.809 57.462 58.200 0.119 0.000 0.995 204 S CB 1.082 64.331 63.200 0.080 0.000 1.084 204 S HN 0.691 nan 8.310 nan 0.000 0.507 205 I N 0.889 121.496 120.570 0.063 0.000 4.676 205 I HA 0.237 4.416 4.170 0.014 0.000 0.306 205 I C 1.353 177.484 176.117 0.023 0.000 1.178 205 I CA 0.615 61.935 61.300 0.033 0.000 1.335 205 I CB -0.570 37.442 38.000 0.021 0.000 1.541 205 I HN 0.729 nan 8.210 nan 0.000 0.469 206 T N -0.255 114.318 114.554 0.031 0.000 2.876 206 T HA 0.607 4.965 4.350 0.014 0.000 0.277 206 T C 1.128 175.847 174.700 0.030 0.000 0.997 206 T CA 0.362 62.477 62.100 0.023 0.000 0.966 206 T CB 0.549 69.428 68.868 0.019 0.000 1.312 206 T HN 0.065 nan 8.240 nan 0.000 0.598 207 R N -0.396 120.118 120.500 0.023 0.000 2.223 207 R HA 0.539 4.887 4.340 0.014 0.000 0.198 207 R C 1.756 178.073 176.300 0.029 0.000 0.984 207 R CA 1.027 57.139 56.100 0.020 0.000 1.018 207 R CB -0.817 29.489 30.300 0.012 0.000 0.945 207 R HN 0.605 nan 8.270 nan 0.000 0.479 208 L N 0.692 121.938 121.223 0.038 0.000 2.858 208 L HA 0.239 4.587 4.340 0.014 0.000 0.251 208 L C 0.503 177.422 176.870 0.081 0.000 1.149 208 L CA 0.493 55.362 54.840 0.049 0.000 0.955 208 L CB 1.306 43.386 42.059 0.036 0.000 1.289 208 L HN 0.467 nan 8.230 nan 0.000 0.542 209 T N -2.100 112.510 114.554 0.093 0.000 2.887 209 T HA 0.651 5.009 4.350 0.014 0.000 0.292 209 T C -0.785 174.041 174.700 0.210 0.000 1.087 209 T CA -0.599 61.571 62.100 0.116 0.000 1.009 209 T CB 2.438 71.326 68.868 0.032 0.000 1.203 209 T HN 0.033 nan 8.240 nan 0.000 0.518 210 F N -0.311 119.681 119.950 0.070 0.000 2.613 210 F HA 0.844 5.380 4.527 0.016 0.000 0.314 210 F C -1.195 174.693 175.800 0.147 0.000 1.075 210 F CA -1.233 56.824 58.000 0.095 0.000 0.945 210 F CB 1.165 40.221 39.000 0.094 0.000 1.310 210 F HN 0.478 nan 8.300 nan 0.000 0.467 211 N N 1.155 120.001 118.700 0.244 0.000 2.443 211 N HA 0.675 5.423 4.740 0.014 0.000 0.295 211 N C -1.287 174.437 175.510 0.358 0.000 1.076 211 N CA -0.650 52.498 53.050 0.163 0.000 0.919 211 N CB 1.955 40.510 38.487 0.113 0.000 1.176 211 N HN 0.948 nan 8.380 nan 0.000 0.487 212 A N 0.751 123.741 122.820 0.283 0.000 2.285 212 A HA 0.514 4.842 4.320 0.014 0.000 0.310 212 A C -0.474 177.211 177.584 0.167 0.000 1.266 212 A CA -0.582 51.659 52.037 0.340 0.000 0.832 212 A CB 0.427 19.725 19.000 0.497 0.000 1.163 212 A HN 0.436 nan 8.150 nan 0.000 0.499 213 S N 2.286 118.011 115.700 0.041 0.000 2.404 213 S HA 0.445 4.923 4.470 0.014 0.000 0.309 213 S C -0.424 174.155 174.600 -0.035 0.000 1.076 213 S CA -0.247 57.938 58.200 -0.024 0.000 1.095 213 S CB 0.140 63.314 63.200 -0.044 0.000 0.972 213 S HN 0.674 nan 8.310 nan 0.000 0.484 214 L N 6.189 127.412 121.223 0.000 0.000 2.282 214 L HA 0.772 5.121 4.340 0.014 0.000 0.288 214 L C -0.548 176.322 176.870 0.001 0.000 1.033 214 L CA -0.487 54.358 54.840 0.007 0.000 0.807 214 L CB 1.212 43.306 42.059 0.057 0.000 1.209 214 L HN 0.420 nan 8.230 nan 0.000 0.423 215 V N 4.381 124.285 119.914 -0.016 0.000 2.604 215 V HA 0.664 4.793 4.120 0.014 0.000 0.305 215 V C 0.006 176.109 176.094 0.015 0.000 1.043 215 V CA 0.087 62.386 62.300 -0.001 0.000 0.888 215 V CB 2.172 33.977 31.823 -0.030 0.000 0.995 215 V HN 0.918 nan 8.190 nan 0.000 0.429 216 T N 2.773 117.366 114.554 0.066 0.000 2.927 216 T HA 0.429 4.787 4.350 0.014 0.000 0.281 216 T C 0.905 175.644 174.700 0.064 0.000 0.998 216 T CA -0.616 61.532 62.100 0.079 0.000 1.019 216 T CB 1.340 70.315 68.868 0.178 0.000 1.061 216 T HN 0.741 nan 8.240 nan 0.000 0.518 217 K N 0.488 120.925 120.400 0.061 0.000 2.286 217 K HA -0.142 4.186 4.320 0.014 0.000 0.203 217 K C 1.168 177.794 176.600 0.043 0.000 1.045 217 K CA 1.757 58.071 56.287 0.044 0.000 0.935 217 K CB -0.214 32.310 32.500 0.041 0.000 0.737 217 K HN 0.788 nan 8.250 nan 0.000 0.460 218 D N -1.275 119.162 120.400 0.061 0.000 2.340 218 D HA 0.045 4.693 4.640 0.014 0.000 0.217 218 D C 0.908 177.231 176.300 0.038 0.000 1.081 218 D CA 0.555 54.587 54.000 0.052 0.000 0.842 218 D CB 0.387 41.227 40.800 0.067 0.000 0.934 218 D HN 0.200 nan 8.370 nan 0.000 0.511 219 G N -0.008 108.811 108.800 0.031 0.000 2.141 219 G HA2 -0.268 3.700 3.960 0.014 0.000 0.231 219 G HA3 -0.268 3.700 3.960 0.014 0.000 0.231 219 G C -0.174 174.709 174.900 -0.027 0.000 0.984 219 G CA -0.092 45.008 45.100 0.001 0.000 0.660 219 G HN 0.457 nan 8.290 nan 0.000 0.525 220 E N 0.385 120.578 120.200 -0.012 0.000 2.249 220 E HA 0.558 4.917 4.350 0.014 0.000 0.280 220 E C -0.155 176.311 176.600 -0.223 0.000 1.016 220 E CA -0.425 55.902 56.400 -0.122 0.000 0.830 220 E CB 0.916 30.600 29.700 -0.028 0.000 1.081 220 E HN 0.072 nan 8.360 nan 0.000 0.395 221 K N 3.673 123.822 120.400 -0.418 0.000 2.323 221 K HA 0.361 4.690 4.320 0.014 0.000 0.259 221 K C -1.955 174.266 176.600 -0.632 0.000 0.947 221 K CA -0.495 55.579 56.287 -0.355 0.000 0.819 221 K CB 0.557 32.928 32.500 -0.214 0.000 1.109 221 K HN 0.453 nan 8.250 nan 0.000 0.429 222 Y N 1.260 121.437 120.300 -0.205 0.000 2.376 222 Y HA 0.423 4.981 4.550 0.013 0.000 0.340 222 Y C 0.431 175.977 175.900 -0.591 0.000 0.965 222 Y CA -0.837 57.023 58.100 -0.399 0.000 1.078 222 Y CB 2.012 40.230 38.460 -0.404 0.000 1.193 222 Y HN 0.604 nan 8.280 nan 0.000 0.452 223 E N 3.608 123.503 120.200 -0.508 0.000 2.133 223 E HA 0.391 4.749 4.350 0.014 0.000 0.274 223 E C -1.703 174.513 176.600 -0.640 0.000 0.930 223 E CA -0.646 55.486 56.400 -0.447 0.000 0.770 223 E CB 0.829 30.403 29.700 -0.209 0.000 1.104 223 E HN 0.546 nan 8.360 nan 0.000 0.403 224 F N 2.624 122.547 119.950 -0.046 0.000 2.347 224 F HA 0.213 4.747 4.527 0.012 0.000 0.366 224 F C 0.456 176.231 175.800 -0.042 0.000 1.107 224 F CA -0.774 57.177 58.000 -0.081 0.000 1.058 224 F CB 1.349 40.302 39.000 -0.078 0.000 1.236 224 F HN 0.235 nan 8.300 nan 0.000 0.456 225 S N 2.440 118.212 115.700 0.120 0.000 2.608 225 S HA 0.611 5.090 4.470 0.014 0.000 0.291 225 S C 0.079 174.712 174.600 0.056 0.000 1.146 225 S CA -0.800 57.436 58.200 0.060 0.000 1.043 225 S CB 1.725 64.943 63.200 0.030 0.000 1.037 225 S HN 0.774 nan 8.310 nan 0.000 0.520 226 M N 0.099 119.686 119.600 -0.021 0.000 2.732 226 M HA -0.133 4.356 4.480 0.014 0.000 0.207 226 M C -0.162 176.104 176.300 -0.056 0.000 0.513 226 M CA 0.527 55.812 55.300 -0.024 0.000 0.652 226 M CB -2.174 30.427 32.600 0.002 0.000 2.410 226 M HN 0.884 nan 8.290 nan 0.000 0.660 227 T N 0.963 115.369 114.554 -0.248 0.000 2.870 227 T HA 0.200 4.559 4.350 0.014 0.000 0.300 227 T C 0.244 174.799 174.700 -0.241 0.000 0.989 227 T CA -0.567 61.321 62.100 -0.354 0.000 1.139 227 T CB 0.435 68.808 68.868 -0.824 0.000 0.920 227 T HN 0.192 nan 8.240 nan 0.000 0.537 228 D N 3.035 123.416 120.400 -0.032 0.000 2.533 228 D HA -0.032 4.616 4.640 0.014 0.000 0.236 228 D C 1.548 177.999 176.300 0.252 0.000 1.137 228 D CA 0.186 54.235 54.000 0.082 0.000 0.867 228 D CB 0.659 41.498 40.800 0.065 0.000 1.170 228 D HN 0.610 nan 8.370 nan 0.000 0.474 229 Q N 0.624 120.603 119.800 0.299 0.000 2.515 229 Q HA -0.054 4.295 4.340 0.014 0.000 0.212 229 Q C 0.871 176.979 176.000 0.179 0.000 0.970 229 Q CA 0.555 56.582 55.803 0.374 0.000 0.941 229 Q CB -0.430 28.435 28.738 0.212 0.000 0.998 229 Q HN 0.349 nan 8.270 nan 0.000 0.518 230 T N 0.861 115.493 114.554 0.131 0.000 2.962 230 T HA -0.073 4.286 4.350 0.014 0.000 0.270 230 T C 1.236 175.948 174.700 0.019 0.000 1.088 230 T CA 0.949 63.077 62.100 0.046 0.000 1.127 230 T CB 0.045 68.923 68.868 0.017 0.000 0.883 230 T HN 0.348 nan 8.240 nan 0.000 0.493 231 E N 0.089 120.359 120.200 0.117 0.000 2.474 231 E HA 0.085 4.444 4.350 0.014 0.000 0.194 231 E C 1.434 178.057 176.600 0.039 0.000 1.041 231 E CA -0.017 56.401 56.400 0.030 0.000 0.874 231 E CB -0.208 29.553 29.700 0.102 0.000 0.914 231 E HN 0.628 nan 8.360 nan 0.000 0.498 232 Y N 2.569 122.815 120.300 -0.090 0.000 2.070 232 Y HA -0.275 4.283 4.550 0.014 0.000 0.280 232 Y C 2.424 178.097 175.900 -0.379 0.000 1.148 232 Y CA 2.009 59.797 58.100 -0.520 0.000 1.125 232 Y CB -0.495 37.384 38.460 -0.969 0.000 0.975 232 Y HN 0.035 nan 8.280 nan 0.000 0.492 233 A N 0.791 123.425 122.820 -0.310 0.000 1.881 233 A HA -0.368 3.960 4.320 0.014 0.000 0.219 233 A C 2.193 179.545 177.584 -0.386 0.000 1.215 233 A CA 2.859 54.701 52.037 -0.325 0.000 0.648 233 A CB -0.922 17.982 19.000 -0.160 0.000 0.832 233 A HN 0.619 nan 8.150 nan 0.000 0.455 234 K N -0.642 119.508 120.400 -0.415 0.000 2.032 234 K HA -0.113 4.216 4.320 0.014 0.000 0.209 234 K C 1.895 178.300 176.600 -0.326 0.000 1.048 234 K CA 1.777 57.730 56.287 -0.556 0.000 0.927 234 K CB -0.427 31.333 32.500 -1.233 0.000 0.712 234 K HN 0.595 nan 8.250 nan 0.000 0.441 235 I N 0.981 121.366 120.570 -0.307 0.000 2.202 235 I HA -0.250 3.929 4.170 0.014 0.000 0.242 235 I C 2.247 178.374 176.117 0.018 0.000 1.091 235 I CA 1.309 62.550 61.300 -0.099 0.000 1.368 235 I CB -0.326 37.676 38.000 0.004 0.000 1.058 235 I HN 0.196 nan 8.210 nan 0.000 0.410 236 D N 1.012 121.236 120.400 -0.293 0.000 2.117 236 D HA -0.270 4.379 4.640 0.014 0.000 0.197 236 D C 1.780 178.041 176.300 -0.066 0.000 0.987 236 D CA 1.641 55.501 54.000 -0.233 0.000 0.829 236 D CB -0.062 40.306 40.800 -0.720 0.000 0.961 236 D HN 0.291 nan 8.370 nan 0.000 0.460 237 D N -1.679 118.662 120.400 -0.098 0.000 2.117 237 D HA -0.219 4.429 4.640 0.014 0.000 0.198 237 D C 1.967 178.317 176.300 0.084 0.000 0.982 237 D CA 0.917 54.906 54.000 -0.020 0.000 0.828 237 D CB -0.383 40.387 40.800 -0.050 0.000 0.967 237 D HN 0.322 nan 8.370 nan 0.000 0.464 238 Y N 0.676 121.011 120.300 0.058 0.000 2.014 238 Y HA -0.309 4.250 4.550 0.015 0.000 0.272 238 Y C 2.279 178.254 175.900 0.125 0.000 1.164 238 Y CA 2.148 60.339 58.100 0.152 0.000 1.114 238 Y CB -0.699 37.930 38.460 0.283 0.000 0.961 238 Y HN -0.075 nan 8.280 nan 0.000 0.489 239 V N 0.484 120.591 119.914 0.322 0.000 2.252 239 V HA -0.385 3.743 4.120 0.014 0.000 0.249 239 V C 2.675 178.802 176.094 0.055 0.000 1.056 239 V CA 3.106 65.528 62.300 0.204 0.000 1.022 239 V CB -1.692 30.280 31.823 0.248 0.000 0.641 239 V HN 0.586 nan 8.190 nan 0.000 0.445 240 K N -0.180 120.250 120.400 0.050 0.000 2.103 240 K HA -0.218 4.111 4.320 0.014 0.000 0.207 240 K C 2.185 178.772 176.600 -0.021 0.000 1.048 240 K CA 1.905 58.202 56.287 0.016 0.000 0.930 240 K CB -0.700 31.808 32.500 0.014 0.000 0.716 240 K HN 0.548 nan 8.250 nan 0.000 0.444 241 R N -0.277 120.192 120.500 -0.051 0.000 2.066 241 R HA -0.055 4.293 4.340 0.014 0.000 0.232 241 R C 2.434 178.664 176.300 -0.117 0.000 1.131 241 R CA 1.684 57.733 56.100 -0.084 0.000 0.955 241 R CB -0.108 30.128 30.300 -0.107 0.000 0.851 241 R HN 0.327 nan 8.270 nan 0.000 0.432 242 K N 0.184 120.475 120.400 -0.181 0.000 2.439 242 K HA -0.027 4.302 4.320 0.014 0.000 0.197 242 K C 0.606 177.160 176.600 -0.077 0.000 1.041 242 K CA 0.744 56.928 56.287 -0.172 0.000 0.970 242 K CB 0.207 32.546 32.500 -0.269 0.000 0.773 242 K HN 0.203 nan 8.250 nan 0.000 0.479 243 Q N 0.000 119.772 119.800 -0.046 0.000 2.315 243 Q HA 0.000 4.348 4.340 0.014 0.000 0.214 243 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 243 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481