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 3bcc_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGPLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSVREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNDVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLVPLVY YMKRHKWSVL KSRKLAYRPP K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.206 63.200 0.009 0.000 0.593 2 D N 2.269 122.665 120.400 -0.007 0.000 2.841 2 D HA 0.009 4.650 4.640 0.000 0.000 0.244 2 D C 0.202 176.488 176.300 -0.023 0.000 1.228 2 D CA -0.191 53.800 54.000 -0.015 0.000 0.872 2 D CB 0.043 40.833 40.800 -0.016 0.000 1.082 2 D HN 0.402 nan 8.370 nan 0.000 0.457 3 L N 1.432 122.645 121.223 -0.018 0.000 2.265 3 L HA 0.223 4.563 4.340 0.000 0.000 0.288 3 L C 0.097 176.947 176.870 -0.033 0.000 1.058 3 L CA -0.295 54.529 54.840 -0.027 0.000 0.809 3 L CB 0.616 42.669 42.059 -0.010 0.000 1.179 3 L HN 0.163 nan 8.230 nan 0.000 0.429 4 E N 4.496 124.652 120.200 -0.074 0.000 2.416 4 E HA 0.461 4.811 4.350 0.000 0.000 0.273 4 E C -1.648 174.882 176.600 -0.117 0.000 0.935 4 E CA -1.113 55.245 56.400 -0.070 0.000 0.784 4 E CB 2.488 32.160 29.700 -0.046 0.000 1.301 4 E HN 0.354 nan 8.360 nan 0.000 0.454 5 L N 1.408 122.634 121.223 0.004 0.000 2.305 5 L HA 0.362 4.702 4.340 0.000 0.000 0.284 5 L C -1.289 175.764 176.870 0.304 0.000 1.013 5 L CA -0.334 54.557 54.840 0.086 0.000 0.819 5 L CB 0.871 42.992 42.059 0.102 0.000 1.227 5 L HN 0.610 nan 8.230 nan 0.000 0.417 6 H N 5.973 125.164 119.070 0.202 0.000 2.604 6 H HA 0.321 4.877 4.556 0.000 0.000 0.306 6 H C -1.952 173.482 175.328 0.178 0.000 1.075 6 H CA -1.996 54.153 56.048 0.169 0.000 1.357 6 H CB 0.707 30.526 29.762 0.096 0.000 1.426 6 H HN 0.557 nan 8.280 nan 0.000 0.470 7 P HA -0.023 nan 4.420 nan 0.000 0.261 7 P C -2.436 174.935 177.300 0.117 0.000 1.183 7 P CA -0.886 62.190 63.100 -0.039 0.000 0.761 7 P CB 0.437 32.088 31.700 -0.082 0.000 0.785 8 P HA 0.038 nan 4.420 nan 0.000 0.271 8 P C -0.118 177.269 177.300 0.146 0.000 1.218 8 P CA -0.143 63.017 63.100 0.101 0.000 0.780 8 P CB 0.679 32.394 31.700 0.025 0.000 0.901 9 S N 1.979 117.719 115.700 0.066 0.000 2.489 9 S HA 0.303 4.773 4.470 0.000 0.000 0.277 9 S C -0.885 173.698 174.600 -0.029 0.000 1.230 9 S CA -0.455 57.827 58.200 0.136 0.000 1.053 9 S CB -0.515 62.744 63.200 0.098 0.000 0.955 9 S HN 0.219 nan 8.310 nan 0.000 0.488 10 Y N 5.068 125.299 120.300 -0.114 0.000 2.330 10 Y HA 0.393 4.943 4.550 0.000 0.000 0.336 10 Y C -1.786 173.826 175.900 -0.480 0.000 1.036 10 Y CA -2.629 55.207 58.100 -0.440 0.000 1.125 10 Y CB 0.975 38.861 38.460 -0.957 0.000 1.194 10 Y HN 0.537 nan 8.280 nan 0.000 0.469 11 P HA -0.044 nan 4.420 nan 0.000 0.259 11 P C -1.030 176.168 177.300 -0.170 0.000 1.635 11 P CA -0.098 62.925 63.100 -0.129 0.000 1.199 11 P CB -0.432 31.208 31.700 -0.101 0.000 1.850 12 W N 1.634 122.875 121.300 -0.098 0.000 2.158 12 W HA 0.038 4.698 4.660 0.000 0.000 0.339 12 W C 1.942 178.373 176.519 -0.146 0.000 1.294 12 W CA 0.049 57.293 57.345 -0.168 0.000 1.231 12 W CB -0.243 28.965 29.460 -0.420 0.000 1.143 12 W HN 0.301 nan 8.180 nan 0.000 0.571 13 S N 0.187 116.010 115.700 0.205 0.000 2.465 13 S HA -0.259 4.211 4.470 0.000 0.000 0.241 13 S C 1.072 175.795 174.600 0.205 0.000 1.000 13 S CA 1.591 59.895 58.200 0.174 0.000 0.964 13 S CB -0.717 62.594 63.200 0.186 0.000 0.763 13 S HN 0.707 nan 8.310 nan 0.000 0.512 14 H N -1.667 117.518 119.070 0.192 0.000 2.581 14 H HA 0.507 5.063 4.556 0.000 0.000 0.275 14 H C 1.864 177.328 175.328 0.227 0.000 1.126 14 H CA 0.101 56.260 56.048 0.185 0.000 1.097 14 H CB -0.618 29.179 29.762 0.057 0.000 1.626 14 H HN 0.433 nan 8.280 nan 0.000 0.565 15 R N 1.843 122.288 120.500 -0.091 0.000 2.092 15 R HA 0.048 4.388 4.340 0.000 0.000 0.231 15 R C 1.712 178.047 176.300 0.058 0.000 1.119 15 R CA 0.932 57.020 56.100 -0.021 0.000 0.970 15 R CB -1.433 28.884 30.300 0.028 0.000 0.864 15 R HN 0.490 nan 8.270 nan 0.000 0.440 16 G N 1.725 110.565 108.800 0.066 0.000 2.272 16 G HA2 0.235 4.195 3.960 0.000 0.000 0.247 16 G HA3 0.235 4.195 3.960 0.000 0.000 0.247 16 G C -1.126 173.803 174.900 0.049 0.000 1.272 16 G CA -0.245 44.888 45.100 0.055 0.000 0.921 16 G HN 0.326 nan 8.290 nan 0.000 0.495 17 P HA -0.135 nan 4.420 nan 0.000 0.221 17 P C 1.028 178.325 177.300 -0.004 0.000 1.141 17 P CA 1.049 64.148 63.100 -0.001 0.000 0.794 17 P CB 0.268 31.965 31.700 -0.005 0.000 0.764 18 L N -1.092 120.141 121.223 0.017 0.000 2.906 18 L HA 0.157 4.497 4.340 0.000 0.000 0.255 18 L C 0.616 177.513 176.870 0.045 0.000 1.166 18 L CA -0.074 54.778 54.840 0.019 0.000 0.977 18 L CB 0.316 42.383 42.059 0.013 0.000 1.313 18 L HN -0.072 nan 8.230 nan 0.000 0.549 19 S N -0.850 114.898 115.700 0.079 0.000 2.433 19 S HA 0.734 5.204 4.470 0.000 0.000 0.310 19 S C 0.328 175.062 174.600 0.223 0.000 1.097 19 S CA -0.354 57.919 58.200 0.122 0.000 1.103 19 S CB 1.652 64.923 63.200 0.118 0.000 0.992 19 S HN 0.209 nan 8.310 nan 0.000 0.469 20 S N 3.455 119.271 115.700 0.192 0.000 2.618 20 S HA 0.594 5.064 4.470 0.000 0.000 0.254 20 S C 0.277 175.052 174.600 0.291 0.000 1.284 20 S CA -0.441 57.926 58.200 0.277 0.000 0.975 20 S CB -0.167 nan 63.200 nan 0.000 1.022 20 S HN 0.799 nan 8.310 nan 0.000 0.571 21 L N 1.076 122.423 121.223 0.207 0.000 2.357 21 L HA 0.259 4.599 4.340 0.000 0.000 0.273 21 L C 0.077 177.024 176.870 0.127 0.000 1.080 21 L CA -0.727 54.159 54.840 0.076 0.000 0.803 21 L CB 1.380 43.406 42.059 -0.055 0.000 1.174 21 L HN 0.673 nan 8.230 nan 0.000 0.443 22 D N 1.715 122.181 120.400 0.111 0.000 2.398 22 D HA -0.020 4.620 4.640 0.000 0.000 0.250 22 D C 1.259 177.627 176.300 0.113 0.000 1.287 22 D CA 0.283 54.333 54.000 0.083 0.000 0.992 22 D CB 0.292 41.140 40.800 0.080 0.000 1.071 22 D HN 0.499 nan 8.370 nan 0.000 0.514 23 H N 1.423 120.460 119.070 -0.055 0.000 2.460 23 H HA -0.135 4.421 4.556 0.000 0.000 0.297 23 H C 1.423 176.675 175.328 -0.128 0.000 1.103 23 H CA 1.467 57.448 56.048 -0.112 0.000 1.292 23 H CB 0.520 30.217 29.762 -0.109 0.000 1.376 23 H HN 0.390 nan 8.280 nan 0.000 0.531 24 T N -0.467 114.104 114.554 0.029 0.000 2.674 24 T HA -0.212 4.139 4.350 0.000 0.000 0.265 24 T C 2.222 176.872 174.700 -0.084 0.000 1.039 24 T CA 1.362 63.434 62.100 -0.047 0.000 1.150 24 T CB -0.441 68.403 68.868 -0.040 0.000 0.864 24 T HN 0.274 nan 8.240 nan 0.000 0.427 25 S N 0.740 116.411 115.700 -0.047 0.000 2.387 25 S HA -0.094 4.376 4.470 0.000 0.000 0.230 25 S C 2.031 176.580 174.600 -0.085 0.000 1.035 25 S CA 0.987 59.151 58.200 -0.060 0.000 1.014 25 S CB -0.644 62.567 63.200 0.019 0.000 0.836 25 S HN 0.472 nan 8.310 nan 0.000 0.466 26 I N 0.947 121.473 120.570 -0.073 0.000 2.226 26 I HA -0.168 4.002 4.170 0.000 0.000 0.245 26 I C 2.755 178.786 176.117 -0.142 0.000 1.100 26 I CA 1.358 62.612 61.300 -0.077 0.000 1.374 26 I CB -0.505 37.373 38.000 -0.203 0.000 1.057 26 I HN 0.319 nan 8.210 nan 0.000 0.413 27 R N 1.420 121.823 120.500 -0.162 0.000 2.112 27 R HA -0.237 4.103 4.340 0.000 0.000 0.242 27 R C 2.510 178.738 176.300 -0.121 0.000 1.137 27 R CA 1.978 58.018 56.100 -0.099 0.000 0.944 27 R CB -0.197 29.992 30.300 -0.186 0.000 0.857 27 R HN 0.290 nan 8.270 nan 0.000 0.435 28 R N -0.857 119.468 120.500 -0.293 0.000 2.081 28 R HA -0.074 4.266 4.340 0.000 0.000 0.235 28 R C 2.438 178.483 176.300 -0.424 0.000 1.131 28 R CA 1.254 57.013 56.100 -0.568 0.000 0.960 28 R CB -0.594 29.071 30.300 -1.059 0.000 0.856 28 R HN 0.457 nan 8.270 nan 0.000 0.436 29 G N 0.996 109.633 108.800 -0.272 0.000 2.469 29 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 29 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 29 G C 1.193 175.779 174.900 -0.524 0.000 1.136 29 G CA 0.726 45.731 45.100 -0.158 0.000 0.759 29 G HN 0.289 nan 8.290 nan 0.000 0.562 30 F N 1.374 120.740 119.950 -0.972 0.000 2.051 30 F HA -0.066 4.461 4.527 0.000 0.000 0.296 30 F C 2.942 178.390 175.800 -0.586 0.000 1.122 30 F CA 2.089 59.289 58.000 -1.333 0.000 1.201 30 F CB -0.719 37.781 39.000 -0.833 0.000 0.978 30 F HN 0.227 nan 8.300 nan 0.000 0.472 31 Q N -0.183 119.257 119.800 -0.598 0.000 2.133 31 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 31 Q C 2.407 178.188 176.000 -0.365 0.000 0.991 31 Q CA 2.238 57.742 55.803 -0.498 0.000 0.867 31 Q CB -0.841 27.816 28.738 -0.134 0.000 0.911 31 Q HN 0.491 nan 8.270 nan 0.000 0.417 32 V N 0.011 119.810 119.914 -0.192 0.000 2.490 32 V HA -0.253 3.867 4.120 0.000 0.000 0.250 32 V C 1.920 177.934 176.094 -0.133 0.000 1.061 32 V CA 1.810 64.078 62.300 -0.054 0.000 1.064 32 V CB -0.441 31.441 31.823 0.097 0.000 0.670 32 V HN 0.481 nan 8.190 nan 0.000 0.461 33 Y N 1.591 121.700 120.300 -0.319 0.000 2.133 33 Y HA -0.144 4.406 4.550 0.000 0.000 0.287 33 Y C 2.556 178.259 175.900 -0.328 0.000 1.134 33 Y CA 2.518 60.479 58.100 -0.230 0.000 1.133 33 Y CB -0.587 37.775 38.460 -0.164 0.000 0.987 33 Y HN 0.307 nan 8.280 nan 0.000 0.502 34 K N 0.072 119.956 120.400 -0.861 0.000 2.009 34 K HA -0.272 4.048 4.320 0.000 0.000 0.210 34 K C 2.084 178.358 176.600 -0.542 0.000 1.049 34 K CA 2.282 58.055 56.287 -0.857 0.000 0.929 34 K CB -0.295 31.615 32.500 -0.983 0.000 0.714 34 K HN 0.512 nan 8.250 nan 0.000 0.440 35 Q N -0.400 119.155 119.800 -0.409 0.000 2.378 35 Q HA -0.051 4.289 4.340 0.000 0.000 0.205 35 Q C 1.733 177.605 176.000 -0.214 0.000 0.954 35 Q CA 1.090 56.740 55.803 -0.255 0.000 0.901 35 Q CB 0.676 29.305 28.738 -0.181 0.000 0.981 35 Q HN 0.393 nan 8.270 nan 0.000 0.483 36 V N -3.911 115.865 119.914 -0.230 0.000 3.294 36 V HA 0.039 4.159 4.120 0.000 0.000 0.255 36 V C 1.254 177.265 176.094 -0.139 0.000 1.528 36 V CA 0.162 62.367 62.300 -0.159 0.000 1.086 36 V CB 0.412 32.163 31.823 -0.120 0.000 0.906 36 V HN 0.333 nan 8.190 nan 0.000 0.433 37 C N 1.750 120.942 119.300 -0.179 0.000 2.558 37 C HA 0.230 4.690 4.460 0.000 0.000 0.288 37 C C 2.373 177.250 174.990 -0.189 0.000 1.338 37 C CA 0.716 59.710 59.018 -0.041 0.000 1.760 37 C CB -0.616 27.270 27.740 0.243 0.000 2.159 37 C HN 0.730 nan 8.230 nan 0.000 0.518 38 S N 1.607 116.936 115.700 -0.619 0.000 3.048 38 S HA 0.060 4.530 4.470 0.000 0.000 0.254 38 S C 0.846 175.303 174.600 -0.238 0.000 1.084 38 S CA 0.634 58.497 58.200 -0.562 0.000 1.195 38 S CB -0.811 61.869 63.200 -0.868 0.000 0.870 38 S HN 0.754 nan 8.310 nan 0.000 0.483 39 S N -2.316 113.295 115.700 -0.149 0.000 2.817 39 S HA 0.320 4.790 4.470 0.000 0.000 0.262 39 S C 0.694 175.269 174.600 -0.043 0.000 1.051 39 S CA 0.118 58.248 58.200 -0.118 0.000 1.185 39 S CB -0.205 62.923 63.200 -0.119 0.000 1.152 39 S HN 0.553 nan 8.310 nan 0.000 0.653 40 C N 0.397 119.706 119.300 0.015 0.000 4.061 40 C HA 0.395 4.855 4.460 0.000 0.000 0.568 40 C C -0.296 174.727 174.990 0.056 0.000 1.261 40 C CA -0.216 58.861 59.018 0.099 0.000 2.569 40 C CB -0.325 27.312 27.740 -0.172 0.000 3.702 40 C HN 0.580 nan 8.230 nan 0.000 0.477 41 H N 2.753 121.941 119.070 0.197 0.000 2.690 41 H HA 0.390 4.946 4.556 0.000 0.000 0.289 41 H C 0.242 175.762 175.328 0.321 0.000 1.089 41 H CA 0.193 56.390 56.048 0.249 0.000 1.299 41 H CB 1.006 30.936 29.762 0.280 0.000 1.405 41 H HN 0.474 nan 8.280 nan 0.000 0.463 42 S N 2.665 118.610 115.700 0.408 0.000 2.593 42 S HA 0.236 4.706 4.470 0.000 0.000 0.269 42 S C 0.749 175.559 174.600 0.350 0.000 1.334 42 S CA -0.800 57.610 58.200 0.350 0.000 1.015 42 S CB 1.414 64.774 63.200 0.268 0.000 0.912 42 S HN 0.760 nan 8.310 nan 0.000 0.541 43 M N 1.418 121.224 119.600 0.342 0.000 4.389 43 M HA 0.207 4.687 4.480 0.000 0.000 0.505 43 M C -0.662 175.793 176.300 0.258 0.000 2.125 43 M CA -0.337 55.121 55.300 0.264 0.000 0.468 43 M CB 0.275 32.976 32.600 0.168 0.000 1.449 43 M HN 0.657 nan 8.290 nan 0.000 0.568 44 D N 0.869 121.359 120.400 0.150 0.000 2.280 44 D HA -0.201 4.439 4.640 0.000 0.000 0.206 44 D C 0.454 176.690 176.300 -0.107 0.000 0.988 44 D CA 1.817 55.800 54.000 -0.029 0.000 0.886 44 D CB -0.165 40.477 40.800 -0.264 0.000 0.914 44 D HN 0.636 nan 8.370 nan 0.000 0.473 45 Y N 0.004 120.405 120.300 0.168 0.000 2.468 45 Y HA 0.184 4.734 4.550 0.000 0.000 0.268 45 Y C 0.862 176.742 175.900 -0.033 0.000 1.177 45 Y CA -0.309 57.886 58.100 0.159 0.000 1.265 45 Y CB 0.486 39.006 38.460 0.099 0.000 1.103 45 Y HN -0.253 nan 8.280 nan 0.000 0.522 46 V N -0.506 119.332 119.914 -0.127 0.000 3.204 46 V HA 0.938 5.058 4.120 0.000 0.000 0.316 46 V C -0.335 175.163 176.094 -0.994 0.000 1.160 46 V CA -1.152 60.737 62.300 -0.684 0.000 1.044 46 V CB 1.695 33.207 31.823 -0.520 0.000 1.136 46 V HN 0.039 nan 8.190 nan 0.000 0.455 47 A N -0.994 121.230 122.820 -0.992 0.000 2.582 47 A HA 0.599 4.919 4.320 0.000 0.000 0.297 47 A C -0.438 176.962 177.584 -0.306 0.000 1.059 47 A CA -0.529 50.968 52.037 -0.899 0.000 0.705 47 A CB 0.302 18.784 19.000 -0.863 0.000 1.279 47 A HN 0.652 nan 8.150 nan 0.000 0.404 48 Y N 1.129 121.230 120.300 -0.331 0.000 2.181 48 Y HA -0.360 4.190 4.550 0.000 0.000 0.279 48 Y C 2.558 178.423 175.900 -0.057 0.000 1.228 48 Y CA 2.611 60.685 58.100 -0.043 0.000 1.164 48 Y CB -0.376 38.085 38.460 0.002 0.000 0.959 48 Y HN 0.876 nan 8.280 nan 0.000 0.521 49 R N -0.267 120.250 120.500 0.028 0.000 2.159 49 R HA -0.299 4.041 4.340 0.000 0.000 0.249 49 R C 1.860 178.106 176.300 -0.091 0.000 1.136 49 R CA 2.490 58.525 56.100 -0.110 0.000 0.951 49 R CB -0.470 29.647 30.300 -0.305 0.000 0.876 49 R HN 0.528 nan 8.270 nan 0.000 0.440 50 H N 0.363 119.413 119.070 -0.033 0.000 2.267 50 H HA -0.136 4.420 4.556 0.000 0.000 0.297 50 H C 2.135 177.571 175.328 0.181 0.000 1.080 50 H CA 1.931 58.046 56.048 0.112 0.000 1.278 50 H CB -0.629 29.235 29.762 0.171 0.000 1.365 50 H HN 0.155 nan 8.280 nan 0.000 0.489 51 L N 0.465 121.845 121.223 0.261 0.000 2.151 51 L HA -0.191 4.149 4.340 0.000 0.000 0.219 51 L C 0.498 177.389 176.870 0.035 0.000 1.083 51 L CA 0.603 55.444 54.840 0.001 0.000 0.782 51 L CB -1.010 40.896 42.059 -0.255 0.000 0.891 51 L HN 0.069 nan 8.230 nan 0.000 0.439 52 V N 1.088 121.042 119.914 0.067 0.000 2.475 52 V HA 0.146 4.266 4.120 0.000 0.000 0.292 52 V C 1.402 177.521 176.094 0.042 0.000 1.003 52 V CA 1.157 63.492 62.300 0.058 0.000 1.120 52 V CB 0.031 31.878 31.823 0.040 0.000 0.937 52 V HN 0.660 nan 8.190 nan 0.000 0.476 53 G N 3.576 112.393 108.800 0.028 0.000 2.205 53 G HA2 -0.243 3.717 3.960 0.000 0.000 0.261 53 G HA3 -0.243 3.717 3.960 0.000 0.000 0.261 53 G C 0.614 175.524 174.900 0.017 0.000 0.980 53 G CA 0.649 45.764 45.100 0.024 0.000 0.632 53 G HN 1.055 nan 8.290 nan 0.000 0.533 54 V N -0.399 119.480 119.914 -0.058 0.000 3.484 54 V HA 0.343 4.463 4.120 0.000 0.000 0.252 54 V C 1.868 177.715 176.094 -0.411 0.000 1.282 54 V CA 2.543 64.695 62.300 -0.247 0.000 1.104 54 V CB 0.711 32.298 31.823 -0.393 0.000 0.868 54 V HN 1.528 nan 8.190 nan 0.000 0.457 55 C N -2.872 116.271 119.300 -0.262 0.000 4.202 55 C HA 0.459 4.919 4.460 0.000 0.000 0.333 55 C C -0.252 174.619 174.990 -0.198 0.000 2.116 55 C CA -0.508 58.369 59.018 -0.234 0.000 1.592 55 C CB -1.021 26.523 27.740 -0.328 0.000 2.912 55 C HN 0.354 nan 8.230 nan 0.000 0.558 56 Y N 1.101 121.289 120.300 -0.186 0.000 2.669 56 Y HA 0.698 5.248 4.550 0.000 0.000 0.335 56 Y C 0.385 176.244 175.900 -0.068 0.000 1.116 56 Y CA -0.328 57.700 58.100 -0.121 0.000 1.081 56 Y CB 1.622 39.996 38.460 -0.143 0.000 1.297 56 Y HN 0.027 nan 8.280 nan 0.000 0.484 57 T N 0.365 114.977 114.554 0.096 0.000 2.925 57 T HA 0.171 4.521 4.350 0.000 0.000 0.285 57 T C 0.914 175.667 174.700 0.088 0.000 1.021 57 T CA -0.702 61.433 62.100 0.058 0.000 1.042 57 T CB 1.679 70.560 68.868 0.022 0.000 1.037 57 T HN 0.752 nan 8.240 nan 0.000 0.481 58 E N 1.863 122.096 120.200 0.055 0.000 2.072 58 E HA -0.332 4.018 4.350 0.000 0.000 0.218 58 E C 2.203 178.836 176.600 0.056 0.000 1.051 58 E CA 2.492 58.921 56.400 0.048 0.000 0.880 58 E CB -0.308 29.408 29.700 0.027 0.000 0.783 58 E HN 0.879 nan 8.360 nan 0.000 0.473 59 D N 0.099 120.527 120.400 0.047 0.000 2.182 59 D HA -0.225 4.415 4.640 0.000 0.000 0.201 59 D C 1.822 178.166 176.300 0.074 0.000 0.986 59 D CA 1.547 55.575 54.000 0.046 0.000 0.847 59 D CB -0.619 40.202 40.800 0.034 0.000 0.942 59 D HN 0.481 nan 8.370 nan 0.000 0.467 60 E N -0.496 119.766 120.200 0.103 0.000 2.031 60 E HA -0.010 4.340 4.350 0.000 0.000 0.193 60 E C 2.479 179.213 176.600 0.223 0.000 0.994 60 E CA 1.011 57.516 56.400 0.175 0.000 0.800 60 E CB -0.114 29.707 29.700 0.201 0.000 0.752 60 E HN 0.465 nan 8.360 nan 0.000 0.447 61 A N 1.251 124.190 122.820 0.198 0.000 1.930 61 A HA -0.189 4.131 4.320 0.000 0.000 0.217 61 A C 2.063 179.714 177.584 0.112 0.000 1.175 61 A CA 1.631 53.756 52.037 0.147 0.000 0.627 61 A CB -0.460 18.609 19.000 0.115 0.000 0.815 61 A HN 0.201 nan 8.150 nan 0.000 0.443 62 K N -0.068 120.370 120.400 0.064 0.000 1.991 62 K HA -0.154 4.166 4.320 0.000 0.000 0.212 62 K C 2.085 178.683 176.600 -0.003 0.000 1.049 62 K CA 1.568 57.859 56.287 0.007 0.000 0.932 62 K CB -0.406 32.099 32.500 0.010 0.000 0.717 62 K HN 0.326 nan 8.250 nan 0.000 0.441 63 A N 1.035 123.877 122.820 0.037 0.000 2.070 63 A HA -0.116 4.204 4.320 0.000 0.000 0.220 63 A C 1.977 179.598 177.584 0.062 0.000 1.159 63 A CA 1.145 53.206 52.037 0.040 0.000 0.656 63 A CB -0.485 18.549 19.000 0.056 0.000 0.800 63 A HN 0.436 nan 8.150 nan 0.000 0.453 64 L N -0.573 120.715 121.223 0.108 0.000 2.093 64 L HA 0.045 4.385 4.340 0.000 0.000 0.208 64 L C 2.475 179.443 176.870 0.164 0.000 1.085 64 L CA 2.085 57.041 54.840 0.192 0.000 0.755 64 L CB -0.675 41.527 42.059 0.238 0.000 0.904 64 L HN 0.296 nan 8.230 nan 0.000 0.435 65 A N -1.341 121.388 122.820 -0.151 0.000 2.072 65 A HA -0.015 4.305 4.320 0.000 0.000 0.216 65 A C 1.982 179.383 177.584 -0.305 0.000 1.156 65 A CA 0.614 52.205 52.037 -0.744 0.000 0.701 65 A CB -0.361 17.938 19.000 -1.169 0.000 0.816 65 A HN 0.475 nan 8.150 nan 0.000 0.458 66 E N 0.767 120.888 120.200 -0.131 0.000 2.085 66 E HA -0.211 4.139 4.350 0.000 0.000 0.194 66 E C 1.309 177.895 176.600 -0.024 0.000 0.994 66 E CA 1.066 57.429 56.400 -0.061 0.000 0.801 66 E CB -0.508 29.179 29.700 -0.022 0.000 0.743 66 E HN 0.720 nan 8.360 nan 0.000 0.453 67 E N 0.530 120.736 120.200 0.010 0.000 2.476 67 E HA -0.130 4.220 4.350 0.000 0.000 0.206 67 E C -0.116 176.511 176.600 0.045 0.000 1.079 67 E CA 0.383 56.809 56.400 0.044 0.000 0.891 67 E CB 0.117 29.869 29.700 0.087 0.000 0.821 67 E HN -0.041 nan 8.360 nan 0.000 0.572 68 V N 0.660 120.593 119.914 0.030 0.000 2.888 68 V HA 0.181 4.301 4.120 0.000 0.000 0.309 68 V C -0.408 175.702 176.094 0.027 0.000 1.114 68 V CA -0.868 61.460 62.300 0.046 0.000 0.940 68 V CB 2.320 34.203 31.823 0.100 0.000 1.021 68 V HN -0.059 nan 8.190 nan 0.000 0.426 69 E N 1.858 122.078 120.200 0.035 0.000 2.231 69 E HA 0.641 4.991 4.350 0.000 0.000 0.277 69 E C -0.940 175.686 176.600 0.044 0.000 0.999 69 E CA -0.507 55.916 56.400 0.038 0.000 0.827 69 E CB 2.438 32.162 29.700 0.040 0.000 1.101 69 E HN 0.622 nan 8.360 nan 0.000 0.393 70 V N 0.139 120.080 119.914 0.044 0.000 2.735 70 V HA 0.358 4.478 4.120 0.000 0.000 0.310 70 V C -0.436 175.664 176.094 0.011 0.000 1.061 70 V CA -1.060 61.261 62.300 0.035 0.000 0.913 70 V CB 1.750 33.595 31.823 0.038 0.000 1.005 70 V HN 0.724 nan 8.190 nan 0.000 0.428 71 Q N 1.995 121.785 119.800 -0.016 0.000 2.311 71 Q HA 0.359 4.699 4.340 0.000 0.000 0.272 71 Q C -0.971 174.934 176.000 -0.157 0.000 1.012 71 Q CA 0.435 56.193 55.803 -0.075 0.000 0.891 71 Q CB 0.859 29.563 28.738 -0.057 0.000 1.201 71 Q HN 0.992 nan 8.270 nan 0.000 0.391 72 D N 1.820 122.004 120.400 -0.359 0.000 2.581 72 D HA 0.483 5.123 4.640 0.000 0.000 0.232 72 D C -0.533 175.354 176.300 -0.687 0.000 1.143 72 D CA 0.182 53.920 54.000 -0.436 0.000 0.881 72 D CB 1.345 41.946 40.800 -0.332 0.000 1.500 72 D HN 0.721 nan 8.370 nan 0.000 0.458 73 G N 1.567 110.130 108.800 -0.394 0.000 4.313 73 G HA2 -0.070 3.890 3.960 0.000 0.000 0.401 73 G HA3 -0.070 3.890 3.960 0.000 0.000 0.401 73 G C -2.013 172.709 174.900 -0.296 0.000 1.297 73 G CA -0.653 44.282 45.100 -0.276 0.000 0.884 73 G HN 0.484 nan 8.290 nan 0.000 0.599 74 P HA 0.016 nan 4.420 nan 0.000 0.269 74 P C 0.259 177.637 177.300 0.129 0.000 1.209 74 P CA -0.186 62.913 63.100 -0.002 0.000 0.776 74 P CB 0.828 32.530 31.700 0.004 0.000 0.876 75 N N 1.450 120.261 118.700 0.186 0.000 2.245 75 N HA -0.051 4.689 4.740 0.000 0.000 0.269 75 N C 1.037 176.617 175.510 0.117 0.000 1.278 75 N CA -0.232 52.946 53.050 0.213 0.000 0.920 75 N CB 0.002 38.578 38.487 0.149 0.000 1.012 75 N HN 0.458 nan 8.380 nan 0.000 0.467 76 E N -0.032 120.214 120.200 0.076 0.000 2.251 76 E HA 0.041 4.391 4.350 0.000 0.000 0.194 76 E C 0.139 176.763 176.600 0.041 0.000 0.964 76 E CA 0.623 57.051 56.400 0.047 0.000 0.868 76 E CB 0.249 29.966 29.700 0.029 0.000 0.828 76 E HN 0.367 nan 8.360 nan 0.000 0.481 77 D N 0.302 120.730 120.400 0.045 0.000 2.340 77 D HA 0.108 4.748 4.640 0.000 0.000 0.220 77 D C 0.196 176.524 176.300 0.046 0.000 1.039 77 D CA 0.603 54.626 54.000 0.038 0.000 0.866 77 D CB 0.284 41.104 40.800 0.034 0.000 0.913 77 D HN 0.186 nan 8.370 nan 0.000 0.523 78 G N 2.021 110.856 108.800 0.059 0.000 2.330 78 G HA2 -0.261 3.699 3.960 0.000 0.000 0.239 78 G HA3 -0.261 3.699 3.960 0.000 0.000 0.239 78 G C -0.394 174.539 174.900 0.055 0.000 0.818 78 G CA 0.117 45.249 45.100 0.054 0.000 1.189 78 G HN 0.311 nan 8.290 nan 0.000 0.337 79 E N 0.259 120.509 120.200 0.082 0.000 2.347 79 E HA 0.539 4.889 4.350 0.000 0.000 0.285 79 E C 0.855 177.496 176.600 0.069 0.000 0.925 79 E CA -0.452 55.991 56.400 0.072 0.000 0.779 79 E CB 1.116 30.868 29.700 0.086 0.000 1.233 79 E HN 1.182 nan 8.360 nan 0.000 0.414 80 M N 2.498 122.092 119.600 -0.010 0.000 2.246 80 M HA 0.409 4.889 4.480 0.000 0.000 0.327 80 M C -0.380 175.924 176.300 0.006 0.000 1.090 80 M CA 0.691 55.928 55.300 -0.106 0.000 1.087 80 M CB -1.013 nan 32.600 nan 0.000 1.587 80 M HN 0.515 nan 8.290 nan 0.000 0.444 81 F N 0.935 120.888 119.950 0.005 0.000 2.654 81 F HA 0.887 5.414 4.527 0.000 0.000 0.308 81 F C -1.301 174.502 175.800 0.005 0.000 1.108 81 F CA -2.733 55.269 58.000 0.004 0.000 0.957 81 F CB 0.778 39.780 39.000 0.003 0.000 1.309 81 F HN 0.645 nan 8.300 nan 0.000 0.446 82 M N 2.638 122.443 119.600 0.342 0.000 2.283 82 M HA 0.747 5.227 4.480 0.000 0.000 0.314 82 M C -0.615 175.886 176.300 0.334 0.000 1.153 82 M CA -0.128 55.308 55.300 0.227 0.000 1.084 82 M CB 1.347 34.019 32.600 0.120 0.000 1.468 82 M HN 0.803 nan 8.290 nan 0.000 0.474 83 R N 0.621 121.246 120.500 0.209 0.000 2.687 83 R HA 0.568 4.908 4.340 0.000 0.000 0.265 83 R C -3.167 173.189 176.300 0.092 0.000 1.048 83 R CA -1.402 54.801 56.100 0.171 0.000 0.884 83 R CB -0.751 29.717 30.300 0.280 0.000 1.258 83 R HN 0.377 nan 8.270 nan 0.000 0.469 84 P HA 0.032 nan 4.420 nan 0.000 0.260 84 P C -0.019 177.284 177.300 0.005 0.000 1.172 84 P CA 0.559 63.671 63.100 0.021 0.000 0.760 84 P CB 0.326 32.033 31.700 0.010 0.000 0.773 85 G N 4.081 112.867 108.800 -0.024 0.000 2.299 85 G HA2 0.052 4.012 3.960 0.000 0.000 0.256 85 G HA3 0.052 4.012 3.960 0.000 0.000 0.256 85 G C 0.335 175.167 174.900 -0.113 0.000 1.259 85 G CA -0.449 44.611 45.100 -0.065 0.000 0.943 85 G HN 0.420 nan 8.290 nan 0.000 0.479 86 K N 1.498 121.849 120.400 -0.082 0.000 2.525 86 K HA 0.228 4.548 4.320 0.000 0.000 0.262 86 K C 1.390 177.903 176.600 -0.144 0.000 1.049 86 K CA -0.900 55.338 56.287 -0.081 0.000 0.961 86 K CB 0.462 32.944 32.500 -0.031 0.000 1.258 86 K HN 0.303 nan 8.250 nan 0.000 0.501 87 L N 0.983 122.150 121.223 -0.094 0.000 2.131 87 L HA -0.090 4.250 4.340 0.000 0.000 0.206 87 L C 1.929 178.768 176.870 -0.053 0.000 1.087 87 L CA 1.735 56.526 54.840 -0.082 0.000 0.767 87 L CB -0.461 41.574 42.059 -0.039 0.000 0.917 87 L HN 0.707 nan 8.230 nan 0.000 0.441 88 S N -1.895 113.783 115.700 -0.037 0.000 2.607 88 S HA 0.035 4.505 4.470 0.000 0.000 0.224 88 S C 0.393 175.012 174.600 0.030 0.000 0.969 88 S CA -0.306 57.882 58.200 -0.020 0.000 0.927 88 S CB -1.041 62.166 63.200 0.011 0.000 0.772 88 S HN 0.469 nan 8.310 nan 0.000 0.533 89 D N 0.802 121.226 120.400 0.040 0.000 2.357 89 D HA 0.343 4.983 4.640 0.000 0.000 0.242 89 D C -0.547 175.843 176.300 0.150 0.000 1.153 89 D CA 0.038 54.126 54.000 0.146 0.000 0.918 89 D CB 0.264 41.122 40.800 0.096 0.000 1.181 89 D HN 0.187 nan 8.370 nan 0.000 0.435 90 Y N 0.164 120.506 120.300 0.071 0.000 2.376 90 Y HA 0.298 4.848 4.550 0.000 0.000 0.325 90 Y C 0.174 176.171 175.900 0.162 0.000 1.199 90 Y CA -1.012 57.090 58.100 0.003 0.000 1.206 90 Y CB 0.405 38.845 38.460 -0.033 0.000 1.229 90 Y HN 0.218 nan 8.280 nan 0.000 0.480 91 F N 2.922 123.034 119.950 0.270 0.000 2.604 91 F HA 0.053 4.581 4.527 0.000 0.000 0.393 91 F C -1.646 174.316 175.800 0.270 0.000 1.043 91 F CA -2.233 55.928 58.000 0.268 0.000 1.227 91 F CB -0.833 38.310 39.000 0.238 0.000 1.016 91 F HN 0.259 nan 8.300 nan 0.000 0.556 92 P HA -0.042 nan 4.420 nan 0.000 0.263 92 P C -0.550 176.888 177.300 0.230 0.000 1.175 92 P CA 0.240 63.508 63.100 0.279 0.000 0.761 92 P CB 0.420 32.251 31.700 0.219 0.000 0.794 93 K N 4.736 125.237 120.400 0.168 0.000 2.205 93 K HA 0.199 4.519 4.320 0.000 0.000 0.279 93 K C -1.621 175.029 176.600 0.083 0.000 1.027 93 K CA -1.320 55.060 56.287 0.155 0.000 0.932 93 K CB 0.513 33.093 32.500 0.133 0.000 1.032 93 K HN 0.319 nan 8.250 nan 0.000 0.466 94 P HA -0.028 nan 4.420 nan 0.000 0.221 94 P C -0.831 176.199 177.300 -0.450 0.000 1.155 94 P CA 0.870 63.849 63.100 -0.201 0.000 0.812 94 P CB 0.296 31.894 31.700 -0.171 0.000 0.801 95 Y N -2.313 118.011 120.300 0.040 0.000 2.409 95 Y HA 0.349 4.899 4.550 0.000 0.000 0.343 95 Y C -1.573 174.347 175.900 0.034 0.000 0.973 95 Y CA -2.668 55.451 58.100 0.032 0.000 1.064 95 Y CB 0.346 38.824 38.460 0.029 0.000 1.207 95 Y HN -0.209 nan 8.280 nan 0.000 0.452 96 P HA -0.147 nan 4.420 nan 0.000 0.218 96 P C -0.837 176.521 177.300 0.096 0.000 1.146 96 P CA 1.625 64.782 63.100 0.095 0.000 0.813 96 P CB 0.217 31.960 31.700 0.072 0.000 0.778 97 N N -6.127 112.648 118.700 0.124 0.000 3.127 97 N HA 0.124 4.864 4.740 0.000 0.000 0.239 97 N C -2.707 172.847 175.510 0.074 0.000 1.407 97 N CA -1.700 51.402 53.050 0.085 0.000 0.891 97 N CB 0.079 38.600 38.487 0.056 0.000 1.447 97 N HN -0.326 nan 8.380 nan 0.000 0.507 98 P HA -0.275 nan 4.420 nan 0.000 0.210 98 P C 0.647 177.927 177.300 -0.032 0.000 1.185 98 P CA 1.937 65.034 63.100 -0.005 0.000 0.924 98 P CB -0.024 31.684 31.700 0.012 0.000 0.786 99 E N 0.470 120.667 120.200 -0.005 0.000 2.339 99 E HA -0.197 4.153 4.350 0.000 0.000 0.201 99 E C 1.953 178.551 176.600 -0.004 0.000 1.015 99 E CA 1.658 58.054 56.400 -0.005 0.000 0.841 99 E CB -1.105 28.601 29.700 0.010 0.000 0.754 99 E HN 0.286 nan 8.360 nan 0.000 0.508 100 A N 1.774 124.604 122.820 0.017 0.000 1.898 100 A HA 0.224 4.544 4.320 0.000 0.000 0.214 100 A C 2.515 180.108 177.584 0.016 0.000 1.183 100 A CA 1.536 53.613 52.037 0.067 0.000 0.622 100 A CB -0.515 18.571 19.000 0.143 0.000 0.824 100 A HN 0.366 nan 8.150 nan 0.000 0.444 101 A N 0.216 122.911 122.820 -0.208 0.000 1.898 101 A HA -0.144 4.176 4.320 0.000 0.000 0.216 101 A C 2.190 179.516 177.584 -0.430 0.000 1.181 101 A CA 1.435 52.952 52.037 -0.867 0.000 0.620 101 A CB -0.488 17.859 19.000 -1.088 0.000 0.819 101 A HN 0.533 nan 8.150 nan 0.000 0.442 102 R N -0.360 120.011 120.500 -0.215 0.000 2.127 102 R HA -0.091 4.249 4.340 0.000 0.000 0.238 102 R C 2.005 178.269 176.300 -0.061 0.000 1.134 102 R CA 1.160 57.195 56.100 -0.110 0.000 0.975 102 R CB -0.418 29.849 30.300 -0.053 0.000 0.865 102 R HN 0.482 nan 8.270 nan 0.000 0.447 103 A N 0.180 122.977 122.820 -0.039 0.000 2.238 103 A HA 0.252 4.572 4.320 0.000 0.000 0.208 103 A C 1.786 179.387 177.584 0.027 0.000 1.177 103 A CA 0.886 52.926 52.037 0.005 0.000 0.804 103 A CB 0.044 19.058 19.000 0.024 0.000 0.823 103 A HN 0.348 nan 8.150 nan 0.000 0.482 104 A N -0.675 122.152 122.820 0.013 0.000 2.127 104 A HA 0.212 4.532 4.320 0.000 0.000 0.204 104 A C 0.681 178.292 177.584 0.045 0.000 1.243 104 A CA -0.077 52.014 52.037 0.089 0.000 0.887 104 A CB 0.199 19.385 19.000 0.310 0.000 0.933 104 A HN 0.345 nan 8.150 nan 0.000 0.479 105 N N 2.446 121.129 118.700 -0.028 0.000 3.044 105 N HA 0.112 4.852 4.740 0.000 0.000 0.254 105 N C -0.859 174.657 175.510 0.009 0.000 1.253 105 N CA -0.029 53.011 53.050 -0.016 0.000 0.944 105 N CB 0.374 38.818 38.487 -0.072 0.000 1.217 105 N HN 0.479 nan 8.380 nan 0.000 0.498 106 N N 0.599 119.320 118.700 0.035 0.000 2.675 106 N HA -0.282 4.458 4.740 0.000 0.000 0.252 106 N C 0.893 176.423 175.510 0.032 0.000 1.008 106 N CA 1.255 54.331 53.050 0.043 0.000 0.779 106 N CB -1.582 36.949 38.487 0.074 0.000 0.954 106 N HN 0.661 nan 8.380 nan 0.000 0.541 107 G N -4.041 104.768 108.800 0.015 0.000 2.157 107 G HA2 0.027 3.987 3.960 0.000 0.000 0.248 107 G HA3 0.027 3.987 3.960 0.000 0.000 0.248 107 G C 0.211 175.119 174.900 0.013 0.000 0.979 107 G CA 0.477 45.586 45.100 0.014 0.000 0.650 107 G HN 1.392 nan 8.290 nan 0.000 0.529 108 A N -0.766 122.058 122.820 0.006 0.000 2.299 108 A HA 0.893 5.213 4.320 0.000 0.000 0.332 108 A C -0.271 177.299 177.584 -0.023 0.000 1.131 108 A CA -0.424 51.620 52.037 0.011 0.000 0.844 108 A CB 1.525 20.541 19.000 0.026 0.000 1.251 108 A HN 1.404 nan 8.150 nan 0.000 0.486 109 L N 2.357 123.581 121.223 0.002 0.000 2.387 109 L HA 0.413 4.753 4.340 0.000 0.000 0.259 109 L C -2.249 174.641 176.870 0.034 0.000 1.050 109 L CA -2.109 52.724 54.840 -0.013 0.000 0.922 109 L CB 0.887 42.954 42.059 0.013 0.000 1.280 109 L HN 0.415 nan 8.230 nan 0.000 0.449 110 P HA 0.099 nan 4.420 nan 0.000 0.256 110 P C -2.476 174.980 177.300 0.259 0.000 1.189 110 P CA -0.726 62.456 63.100 0.136 0.000 0.808 110 P CB -0.353 31.281 31.700 -0.109 0.000 0.793 111 P HA -0.005 nan 4.420 nan 0.000 0.266 111 P C 0.216 177.643 177.300 0.213 0.000 1.195 111 P CA 0.281 63.497 63.100 0.192 0.000 0.768 111 P CB 0.389 32.175 31.700 0.144 0.000 0.838 112 D N 2.447 122.959 120.400 0.186 0.000 2.425 112 D HA -0.009 4.631 4.640 0.000 0.000 0.247 112 D C -0.106 176.260 176.300 0.110 0.000 1.147 112 D CA -0.036 54.081 54.000 0.195 0.000 0.879 112 D CB 0.601 41.527 40.800 0.209 0.000 1.179 112 D HN 0.111 nan 8.370 nan 0.000 0.456 113 L N 4.013 125.269 121.223 0.055 0.000 2.968 113 L HA 0.080 4.420 4.340 0.000 0.000 0.235 113 L C 1.742 178.551 176.870 -0.102 0.000 1.323 113 L CA 0.179 54.985 54.840 -0.057 0.000 1.159 113 L CB -0.382 41.602 42.059 -0.126 0.000 1.523 113 L HN 0.271 nan 8.230 nan 0.000 0.468 114 S N -0.822 114.874 115.700 -0.008 0.000 2.341 114 S HA 0.000 4.470 4.470 0.000 0.000 0.216 114 S C 0.911 175.304 174.600 -0.344 0.000 1.034 114 S CA 0.981 59.107 58.200 -0.123 0.000 0.964 114 S CB -0.124 63.200 63.200 0.207 0.000 0.882 114 S HN 0.449 nan 8.310 nan 0.000 0.469 115 Y N 0.722 120.951 120.300 -0.119 0.000 2.658 115 Y HA 0.391 4.941 4.550 0.000 0.000 0.276 115 Y C 1.312 177.140 175.900 -0.120 0.000 1.167 115 Y CA -0.857 57.149 58.100 -0.157 0.000 1.230 115 Y CB -0.253 38.097 38.460 -0.184 0.000 1.144 115 Y HN 0.157 nan 8.280 nan 0.000 0.529 116 I N -0.263 120.301 120.570 -0.010 0.000 2.118 116 I HA -0.275 3.895 4.170 0.000 0.000 0.241 116 I C 2.013 178.122 176.117 -0.013 0.000 1.070 116 I CA 1.568 62.865 61.300 -0.004 0.000 1.327 116 I CB -0.507 37.475 38.000 -0.030 0.000 1.034 116 I HN 0.075 nan 8.210 nan 0.000 0.405 117 V N 0.790 120.668 119.914 -0.059 0.000 2.439 117 V HA -0.297 3.823 4.120 0.000 0.000 0.253 117 V C 2.198 178.256 176.094 -0.060 0.000 1.074 117 V CA 2.260 64.520 62.300 -0.066 0.000 1.076 117 V CB -0.986 30.754 31.823 -0.137 0.000 0.664 117 V HN 0.435 nan 8.190 nan 0.000 0.461 118 R N -1.058 119.411 120.500 -0.051 0.000 2.546 118 R HA 0.434 4.774 4.340 0.000 0.000 0.320 118 R C 1.430 177.682 176.300 -0.081 0.000 1.021 118 R CA 0.547 56.610 56.100 -0.062 0.000 1.088 118 R CB 0.404 30.682 30.300 -0.037 0.000 1.278 118 R HN 0.452 nan 8.270 nan 0.000 0.557 119 A N 0.444 123.227 122.820 -0.062 0.000 2.288 119 A HA 0.221 4.541 4.320 0.000 0.000 0.216 119 A C 0.513 178.032 177.584 -0.109 0.000 1.199 119 A CA 0.194 52.186 52.037 -0.075 0.000 0.891 119 A CB 0.517 19.506 19.000 -0.018 0.000 0.923 119 A HN -0.050 nan 8.150 nan 0.000 0.500 120 R N 0.985 121.413 120.500 -0.119 0.000 2.480 120 R HA 0.376 4.716 4.340 0.000 0.000 0.306 120 R C -1.395 174.795 176.300 -0.183 0.000 0.958 120 R CA -0.659 55.335 56.100 -0.177 0.000 0.861 120 R CB 0.534 30.685 30.300 -0.250 0.000 1.171 120 R HN 0.422 nan 8.270 nan 0.000 0.445 121 H N 0.193 119.128 119.070 -0.225 0.000 3.038 121 H HA 0.159 4.715 4.556 0.000 0.000 0.338 121 H C 1.596 176.835 175.328 -0.148 0.000 1.041 121 H CA 2.082 58.031 56.048 -0.165 0.000 1.394 121 H CB 0.417 30.075 29.762 -0.172 0.000 1.357 121 H HN 0.939 nan 8.280 nan 0.000 0.600 122 G N 0.898 109.726 108.800 0.047 0.000 2.254 122 G HA2 -0.165 3.795 3.960 0.000 0.000 0.225 122 G HA3 -0.165 3.795 3.960 0.000 0.000 0.225 122 G C 1.008 175.972 174.900 0.105 0.000 1.003 122 G CA 0.358 45.517 45.100 0.098 0.000 0.622 122 G HN 1.299 nan 8.290 nan 0.000 0.507 123 G N 1.370 110.203 108.800 0.054 0.000 2.564 123 G HA2 -0.133 3.827 3.960 0.000 0.000 0.309 123 G HA3 -0.133 3.827 3.960 0.000 0.000 0.309 123 G C 1.291 176.209 174.900 0.029 0.000 1.320 123 G CA 2.041 47.146 45.100 0.009 0.000 0.941 123 G HN 1.712 nan 8.290 nan 0.000 0.543 124 E N 0.073 120.163 120.200 -0.183 0.000 2.149 124 E HA -0.325 4.025 4.350 0.000 0.000 0.215 124 E C 1.730 178.430 176.600 0.166 0.000 1.055 124 E CA 2.415 58.629 56.400 -0.309 0.000 0.870 124 E CB -0.955 27.916 29.700 -1.382 0.000 0.764 124 E HN 0.608 nan 8.360 nan 0.000 0.463 125 D N 0.162 120.754 120.400 0.320 0.000 2.149 125 D HA -0.187 4.453 4.640 0.000 0.000 0.194 125 D C 1.813 178.286 176.300 0.288 0.000 1.001 125 D CA 1.636 55.929 54.000 0.487 0.000 0.849 125 D CB -0.599 40.470 40.800 0.448 0.000 0.939 125 D HN 0.398 nan 8.370 nan 0.000 0.449 126 Y N 1.529 121.892 120.300 0.103 0.000 2.109 126 Y HA -0.193 4.357 4.550 0.000 0.000 0.281 126 Y C 2.356 178.287 175.900 0.052 0.000 1.113 126 Y CA 1.155 59.274 58.100 0.031 0.000 1.098 126 Y CB -0.756 37.727 38.460 0.038 0.000 0.996 126 Y HN -0.204 nan 8.280 nan 0.000 0.485 127 V N 0.817 120.745 119.914 0.023 0.000 2.233 127 V HA -0.387 3.733 4.120 0.000 0.000 0.252 127 V C 2.270 178.334 176.094 -0.050 0.000 1.063 127 V CA 2.383 64.635 62.300 -0.080 0.000 1.032 127 V CB -1.240 30.637 31.823 0.090 0.000 0.645 127 V HN 0.568 nan 8.190 nan 0.000 0.446 128 F N 1.193 121.122 119.950 -0.035 0.000 2.027 128 F HA -0.274 4.253 4.527 0.000 0.000 0.297 128 F C 2.676 178.398 175.800 -0.130 0.000 1.129 128 F CA 2.174 60.149 58.000 -0.042 0.000 1.195 128 F CB -0.818 38.135 39.000 -0.079 0.000 0.960 128 F HN 0.119 nan 8.300 nan 0.000 0.485 129 S N 1.010 116.650 115.700 -0.099 0.000 2.389 129 S HA -0.321 4.149 4.470 0.000 0.000 0.229 129 S C 1.844 176.340 174.600 -0.175 0.000 1.048 129 S CA 1.750 59.836 58.200 -0.191 0.000 1.117 129 S CB -1.211 61.675 63.200 -0.523 0.000 1.020 129 S HN 0.466 nan 8.310 nan 0.000 0.430 130 L N 1.784 122.808 121.223 -0.331 0.000 2.011 130 L HA -0.210 4.130 4.340 0.000 0.000 0.225 130 L C 2.066 178.821 176.870 -0.191 0.000 1.084 130 L CA 1.810 56.468 54.840 -0.304 0.000 0.791 130 L CB -0.885 40.858 42.059 -0.527 0.000 0.898 130 L HN 0.350 nan 8.230 nan 0.000 0.440 131 L N -1.030 120.111 121.223 -0.138 0.000 1.943 131 L HA -0.164 4.176 4.340 0.000 0.000 0.215 131 L C 1.206 178.081 176.870 0.008 0.000 1.074 131 L CA 1.677 56.515 54.840 -0.003 0.000 0.759 131 L CB -1.438 40.578 42.059 -0.072 0.000 0.888 131 L HN 0.461 nan 8.230 nan 0.000 0.433 132 T N -0.814 113.599 114.554 -0.236 0.000 3.474 132 T HA 0.420 4.770 4.350 0.000 0.000 0.270 132 T C 0.488 175.168 174.700 -0.032 0.000 1.079 132 T CA 0.146 62.133 62.100 -0.189 0.000 1.110 132 T CB 0.068 68.641 68.868 -0.491 0.000 1.087 132 T HN 0.559 nan 8.240 nan 0.000 0.784 133 G N 1.408 110.262 108.800 0.089 0.000 4.806 133 G HA2 0.151 4.112 3.960 0.000 0.000 0.222 133 G HA3 0.151 4.112 3.960 0.000 0.000 0.222 133 G C -0.492 174.418 174.900 0.016 0.000 0.789 133 G CA -0.741 44.409 45.100 0.085 0.000 1.154 133 G HN 0.538 nan 8.290 nan 0.000 0.693 134 Y N 0.276 120.590 120.300 0.023 0.000 2.334 134 Y HA 0.650 5.200 4.550 0.000 0.000 0.325 134 Y C 1.187 177.147 175.900 0.100 0.000 1.308 134 Y CA 0.019 58.148 58.100 0.049 0.000 1.389 134 Y CB 1.398 39.894 38.460 0.060 0.000 1.328 134 Y HN 0.732 nan 8.280 nan 0.000 0.532 135 C N -1.631 117.891 119.300 0.371 0.000 2.951 135 C HA 0.352 4.812 4.460 0.000 0.000 0.331 135 C C -1.334 173.865 174.990 0.349 0.000 1.256 135 C CA -1.519 57.679 59.018 0.299 0.000 1.176 135 C CB 0.409 28.285 27.740 0.226 0.000 1.349 135 C HN 0.735 nan 8.230 nan 0.000 0.473 136 E N 3.093 123.382 120.200 0.148 0.000 2.465 136 E HA 0.336 4.686 4.350 0.000 0.000 0.260 136 E C -1.908 174.537 176.600 -0.259 0.000 0.980 136 E CA -0.564 55.835 56.400 -0.002 0.000 0.927 136 E CB 0.466 30.151 29.700 -0.025 0.000 0.934 136 E HN 0.619 nan 8.360 nan 0.000 0.459 137 P HA 0.034 nan 4.420 nan 0.000 0.265 137 P C -2.327 174.613 177.300 -0.601 0.000 1.193 137 P CA -0.957 61.373 63.100 -1.284 0.000 0.765 137 P CB 0.172 31.324 31.700 -0.913 0.000 0.823 138 P HA -0.000 nan 4.420 nan 0.000 0.274 138 P C 0.153 177.341 177.300 -0.186 0.000 1.264 138 P CA 0.054 63.023 63.100 -0.219 0.000 0.795 138 P CB -0.017 31.608 31.700 -0.125 0.000 1.064 139 T N -4.608 109.880 114.554 -0.110 0.000 2.802 139 T HA 0.339 4.689 4.350 0.000 0.000 0.305 139 T C 1.413 176.070 174.700 -0.071 0.000 1.053 139 T CA 0.335 62.384 62.100 -0.085 0.000 1.058 139 T CB -0.330 68.505 68.868 -0.056 0.000 0.988 139 T HN 0.861 nan 8.240 nan 0.000 0.539 140 G N -0.057 108.709 108.800 -0.056 0.000 2.302 140 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 140 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 140 G C 0.158 175.033 174.900 -0.041 0.000 0.995 140 G CA 0.179 45.255 45.100 -0.039 0.000 0.622 140 G HN 1.073 nan 8.290 nan 0.000 0.538 141 V N 2.037 121.909 119.914 -0.069 0.000 2.370 141 V HA 0.653 4.774 4.120 0.000 0.000 0.279 141 V C 0.298 176.339 176.094 -0.088 0.000 1.029 141 V CA 0.166 62.425 62.300 -0.069 0.000 0.870 141 V CB 1.637 33.400 31.823 -0.100 0.000 0.984 141 V HN 1.012 nan 8.190 nan 0.000 0.451 142 S N 4.292 119.971 115.700 -0.036 0.000 2.707 142 S HA 0.541 5.011 4.470 0.000 0.000 0.312 142 S C -0.716 173.891 174.600 0.011 0.000 1.116 142 S CA -0.666 57.517 58.200 -0.029 0.000 1.078 142 S CB 1.412 64.597 63.200 -0.025 0.000 0.997 142 S HN 0.651 nan 8.310 nan 0.000 0.477 143 V N 5.176 125.104 119.914 0.024 0.000 2.614 143 V HA 0.414 4.534 4.120 0.000 0.000 0.291 143 V C 0.667 176.768 176.094 0.012 0.000 1.049 143 V CA -0.502 61.835 62.300 0.061 0.000 1.038 143 V CB 0.365 32.252 31.823 0.107 0.000 0.980 143 V HN 1.049 nan 8.190 nan 0.000 0.481 144 R N 4.183 124.692 120.500 0.015 0.000 2.580 144 R HA 0.357 4.697 4.340 0.000 0.000 0.267 144 R C 0.223 176.494 176.300 -0.047 0.000 1.125 144 R CA -0.601 55.493 56.100 -0.010 0.000 1.188 144 R CB 0.428 30.732 30.300 0.007 0.000 1.155 144 R HN 0.800 nan 8.270 nan 0.000 0.586 145 E N -0.117 120.054 120.200 -0.048 0.000 2.694 145 E HA -0.062 4.288 4.350 0.000 0.000 0.250 145 E C 0.387 176.937 176.600 -0.085 0.000 0.963 145 E CA 1.430 57.789 56.400 -0.069 0.000 0.949 145 E CB -0.134 29.543 29.700 -0.039 0.000 0.911 145 E HN 0.834 nan 8.360 nan 0.000 0.500 146 G N 3.868 112.571 108.800 -0.163 0.000 2.258 146 G HA2 -0.224 3.736 3.960 0.000 0.000 0.233 146 G HA3 -0.224 3.736 3.960 0.000 0.000 0.233 146 G C 0.093 174.843 174.900 -0.250 0.000 1.006 146 G CA 0.126 45.133 45.100 -0.156 0.000 0.620 146 G HN 0.437 nan 8.290 nan 0.000 0.511 147 L N -0.227 120.851 121.223 -0.242 0.000 2.448 147 L HA 0.752 5.092 4.340 0.000 0.000 0.258 147 L C 0.071 176.703 176.870 -0.398 0.000 1.104 147 L CA -0.532 54.245 54.840 -0.106 0.000 0.800 147 L CB 0.308 42.389 42.059 0.038 0.000 1.241 147 L HN 0.198 nan 8.230 nan 0.000 0.472 148 Y N -0.761 119.614 120.300 0.124 0.000 2.396 148 Y HA 0.291 4.841 4.550 0.000 0.000 0.332 148 Y C -0.164 175.900 175.900 0.274 0.000 1.034 148 Y CA -1.044 57.175 58.100 0.199 0.000 1.057 148 Y CB 1.237 39.812 38.460 0.193 0.000 1.220 148 Y HN 0.253 nan 8.280 nan 0.000 0.440 149 F N 4.367 124.467 119.950 0.250 0.000 2.563 149 F HA 0.280 4.807 4.527 0.000 0.000 0.363 149 F C 0.126 176.019 175.800 0.155 0.000 1.123 149 F CA 0.584 58.687 58.000 0.172 0.000 1.307 149 F CB 0.457 39.523 39.000 0.110 0.000 1.115 149 F HN 0.606 nan 8.300 nan 0.000 0.592 150 N N 7.600 125.887 118.700 -0.689 0.000 2.752 150 N HA 0.148 4.888 4.740 0.000 0.000 0.268 150 N C -2.344 172.656 175.510 -0.850 0.000 1.190 150 N CA -1.282 51.330 53.050 -0.731 0.000 0.897 150 N CB 1.966 40.002 38.487 -0.751 0.000 1.515 150 N HN 0.226 nan 8.380 nan 0.000 0.567 151 P HA -0.176 nan 4.420 nan 0.000 0.216 151 P C 0.956 178.071 177.300 -0.308 0.000 1.153 151 P CA 1.352 64.036 63.100 -0.693 0.000 0.858 151 P CB 0.122 31.514 31.700 -0.513 0.000 0.789 152 Y N -1.294 118.924 120.300 -0.136 0.000 2.497 152 Y HA 0.032 4.582 4.550 0.000 0.000 0.292 152 Y C 1.517 177.509 175.900 0.153 0.000 1.137 152 Y CA -0.008 58.104 58.100 0.020 0.000 1.285 152 Y CB -1.282 37.169 38.460 -0.014 0.000 0.991 152 Y HN -0.087 nan 8.280 nan 0.000 0.556 153 F N 4.169 124.161 119.950 0.070 0.000 2.404 153 F HA 0.395 4.922 4.527 0.000 0.000 0.345 153 F C -2.275 173.564 175.800 0.065 0.000 1.110 153 F CA -3.726 54.345 58.000 0.117 0.000 1.130 153 F CB 0.740 39.755 39.000 0.026 0.000 1.129 153 F HN -0.227 nan 8.300 nan 0.000 0.500 154 P HA 0.158 nan 4.420 nan 0.000 0.261 154 P C 0.383 177.419 177.300 -0.440 0.000 1.203 154 P CA 1.174 63.970 63.100 -0.507 0.000 0.767 154 P CB 0.726 32.129 31.700 -0.494 0.000 0.785 155 G N 3.674 112.422 108.800 -0.086 0.000 2.259 155 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 155 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 155 G C 0.620 175.630 174.900 0.182 0.000 1.001 155 G CA 0.278 45.426 45.100 0.080 0.000 0.627 155 G HN 0.401 nan 8.290 nan 0.000 0.501 156 Q N -1.731 118.173 119.800 0.173 0.000 2.264 156 Q HA -0.195 4.145 4.340 0.000 0.000 0.207 156 Q C 0.799 176.880 176.000 0.134 0.000 0.702 156 Q CA 2.426 58.247 55.803 0.030 0.000 1.411 156 Q CB -2.014 26.716 28.738 -0.012 0.000 1.717 156 Q HN 2.230 nan 8.270 nan 0.000 0.683 157 A N 0.304 123.312 122.820 0.313 0.000 2.267 157 A HA 0.686 5.006 4.320 0.000 0.000 0.315 157 A C -0.251 177.443 177.584 0.183 0.000 1.297 157 A CA -0.523 51.667 52.037 0.255 0.000 0.865 157 A CB 0.691 19.828 19.000 0.229 0.000 1.165 157 A HN 0.257 nan 8.150 nan 0.000 0.513 158 I N 1.786 122.362 120.570 0.010 0.000 2.676 158 I HA 0.387 4.557 4.170 0.000 0.000 0.309 158 I C 1.413 177.551 176.117 0.036 0.000 0.990 158 I CA -0.434 60.696 61.300 -0.282 0.000 1.168 158 I CB 2.233 39.988 38.000 -0.408 0.000 1.343 158 I HN 0.712 nan 8.210 nan 0.000 0.482 159 G N 4.148 112.933 108.800 -0.026 0.000 3.088 159 G HA2 0.125 4.085 3.960 0.000 0.000 0.217 159 G HA3 0.125 4.085 3.960 0.000 0.000 0.217 159 G C 0.334 175.284 174.900 0.084 0.000 1.159 159 G CA -0.135 45.028 45.100 0.104 0.000 0.760 159 G HN 0.486 nan 8.290 nan 0.000 0.550 160 M N 1.984 121.581 119.600 -0.004 0.000 2.101 160 M HA 0.713 5.193 4.480 0.000 0.000 0.340 160 M C -0.068 176.026 176.300 -0.343 0.000 1.057 160 M CA -0.672 54.565 55.300 -0.105 0.000 0.984 160 M CB 1.471 34.064 32.600 -0.012 0.000 1.560 160 M HN 0.016 nan 8.290 nan 0.000 0.435 161 A N 6.446 128.822 122.820 -0.739 0.000 2.371 161 A HA 0.543 4.863 4.320 0.000 0.000 0.257 161 A C -2.497 174.666 177.584 -0.703 0.000 1.089 161 A CA -1.382 49.905 52.037 -1.250 0.000 0.794 161 A CB -0.532 17.767 19.000 -1.168 0.000 1.029 161 A HN 0.646 nan 8.150 nan 0.000 0.488 162 P HA 0.004 nan 4.420 nan 0.000 0.250 162 P C -1.880 175.232 177.300 -0.314 0.000 1.161 162 P CA -0.144 62.456 63.100 -0.834 0.000 0.863 162 P CB 0.143 31.304 31.700 -0.897 0.000 0.827 163 P HA 0.190 nan 4.420 nan 0.000 0.257 163 P C -0.087 177.200 177.300 -0.021 0.000 1.325 163 P CA 0.469 63.539 63.100 -0.050 0.000 0.850 163 P CB 0.549 32.234 31.700 -0.025 0.000 1.324 164 I N 0.824 121.391 120.570 -0.005 0.000 2.611 164 I HA 0.324 4.494 4.170 0.000 0.000 0.287 164 I C -1.596 174.517 176.117 -0.007 0.000 1.184 164 I CA -1.242 60.008 61.300 -0.083 0.000 1.054 164 I CB 1.374 39.340 38.000 -0.057 0.000 1.257 164 I HN -0.192 nan 8.210 nan 0.000 0.435 165 Y N 4.987 125.247 120.300 -0.067 0.000 2.665 165 Y HA 0.578 5.128 4.550 0.000 0.000 0.336 165 Y C -0.419 175.444 175.900 -0.062 0.000 1.085 165 Y CA -1.524 56.540 58.100 -0.060 0.000 1.096 165 Y CB 0.231 38.651 38.460 -0.066 0.000 1.301 165 Y HN 0.360 nan 8.280 nan 0.000 0.493 166 N N 1.427 120.168 118.700 0.069 0.000 2.395 166 N HA -0.022 4.719 4.740 0.000 0.000 0.246 166 N C -0.230 175.232 175.510 -0.080 0.000 1.246 166 N CA 1.352 54.387 53.050 -0.024 0.000 0.879 166 N CB 0.207 38.711 38.487 0.029 0.000 1.098 166 N HN 0.870 nan 8.380 nan 0.000 0.444 167 D N -0.438 119.864 120.400 -0.163 0.000 2.758 167 D HA -0.177 4.463 4.640 0.000 0.000 0.191 167 D C 1.226 177.379 176.300 -0.244 0.000 1.036 167 D CA 0.853 54.748 54.000 -0.175 0.000 1.030 167 D CB -1.061 39.702 40.800 -0.062 0.000 1.109 167 D HN 0.351 nan 8.370 nan 0.000 0.430 168 V N -0.140 119.512 119.914 -0.436 0.000 2.571 168 V HA -0.258 3.862 4.120 0.000 0.000 0.264 168 V C 1.676 177.601 176.094 -0.282 0.000 1.121 168 V CA 2.390 64.376 62.300 -0.522 0.000 1.127 168 V CB -0.978 30.369 31.823 -0.794 0.000 0.695 168 V HN 0.526 nan 8.190 nan 0.000 0.477 169 L N -3.822 117.237 121.223 -0.273 0.000 2.619 169 L HA 0.991 5.331 4.340 0.000 0.000 0.239 169 L C -0.444 176.289 176.870 -0.227 0.000 1.118 169 L CA -0.315 54.403 54.840 -0.203 0.000 1.146 169 L CB 1.884 43.843 42.059 -0.168 0.000 1.596 169 L HN -0.190 nan 8.230 nan 0.000 0.408 170 E N 0.467 120.561 120.200 -0.177 0.000 2.777 170 E HA 0.395 4.745 4.350 0.000 0.000 0.375 170 E C -1.428 175.178 176.600 0.011 0.000 1.093 170 E CA -0.616 55.696 56.400 -0.147 0.000 0.755 170 E CB 0.056 29.711 29.700 -0.075 0.000 1.595 170 E HN 0.380 nan 8.360 nan 0.000 0.380 171 F N 2.621 122.548 119.950 -0.038 0.000 2.433 171 F HA 0.075 4.602 4.527 0.000 0.000 0.398 171 F C 1.508 177.293 175.800 -0.025 0.000 1.002 171 F CA 0.534 58.515 58.000 -0.032 0.000 1.053 171 F CB -0.323 38.661 39.000 -0.026 0.000 0.928 171 F HN 0.679 nan 8.300 nan 0.000 0.529 172 D N 0.042 120.535 120.400 0.154 0.000 2.417 172 D HA -0.214 4.426 4.640 0.000 0.000 0.225 172 D C 1.110 177.442 176.300 0.053 0.000 0.983 172 D CA 1.178 55.223 54.000 0.075 0.000 0.949 172 D CB -0.476 40.354 40.800 0.050 0.000 0.879 172 D HN 0.591 nan 8.370 nan 0.000 0.520 173 D N -0.477 119.965 120.400 0.070 0.000 2.360 173 D HA 0.089 4.729 4.640 0.000 0.000 0.210 173 D C 1.386 177.716 176.300 0.049 0.000 1.047 173 D CA 0.449 54.471 54.000 0.036 0.000 0.854 173 D CB -0.330 40.474 40.800 0.007 0.000 0.936 173 D HN 0.279 nan 8.370 nan 0.000 0.514 174 G N 0.183 109.028 108.800 0.075 0.000 2.467 174 G HA2 -0.163 3.797 3.960 0.000 0.000 0.242 174 G HA3 -0.163 3.797 3.960 0.000 0.000 0.242 174 G C -0.274 174.672 174.900 0.076 0.000 1.127 174 G CA 0.023 45.158 45.100 0.057 0.000 0.924 174 G HN 0.356 nan 8.290 nan 0.000 0.499 175 T N 1.258 115.890 114.554 0.130 0.000 2.792 175 T HA 0.533 4.883 4.350 0.000 0.000 0.280 175 T C -2.268 172.488 174.700 0.093 0.000 0.990 175 T CA -1.083 61.114 62.100 0.161 0.000 0.960 175 T CB 2.146 71.211 68.868 0.328 0.000 0.939 175 T HN 0.079 nan 8.240 nan 0.000 0.439 176 P HA 0.106 nan 4.420 nan 0.000 0.250 176 P C -0.177 177.097 177.300 -0.043 0.000 1.161 176 P CA -0.029 63.073 63.100 0.003 0.000 0.863 176 P CB -0.049 31.666 31.700 0.024 0.000 0.827 177 A N 3.339 126.049 122.820 -0.183 0.000 2.900 177 A HA 0.141 4.461 4.320 0.000 0.000 0.246 177 A C 1.043 178.486 177.584 -0.235 0.000 1.725 177 A CA -0.050 51.742 52.037 -0.409 0.000 1.400 177 A CB -1.222 17.424 19.000 -0.589 0.000 0.973 177 A HN 0.493 nan 8.150 nan 0.000 0.635 178 T N -3.169 111.328 114.554 -0.094 0.000 2.868 178 T HA 0.316 4.666 4.350 0.000 0.000 0.292 178 T C 1.233 175.921 174.700 -0.021 0.000 1.028 178 T CA -0.063 62.015 62.100 -0.037 0.000 1.059 178 T CB 0.704 69.583 68.868 0.017 0.000 0.991 178 T HN 0.408 nan 8.240 nan 0.000 0.531 179 M N 1.290 120.887 119.600 -0.005 0.000 2.115 179 M HA -0.156 4.324 4.480 0.000 0.000 0.258 179 M C 2.575 178.911 176.300 0.059 0.000 1.071 179 M CA 2.512 57.813 55.300 0.002 0.000 1.100 179 M CB -0.804 31.804 32.600 0.012 0.000 1.292 179 M HN 0.896 nan 8.290 nan 0.000 0.415 180 S N -0.041 115.714 115.700 0.092 0.000 2.378 180 S HA -0.293 4.178 4.470 0.000 0.000 0.229 180 S C 1.972 176.753 174.600 0.301 0.000 1.052 180 S CA 2.061 60.387 58.200 0.211 0.000 1.084 180 S CB -0.522 62.806 63.200 0.214 0.000 0.950 180 S HN 0.635 nan 8.310 nan 0.000 0.440 181 Q N 0.522 120.443 119.800 0.201 0.000 1.975 181 Q HA -0.099 4.241 4.340 0.000 0.000 0.205 181 Q C 2.377 178.558 176.000 0.301 0.000 0.990 181 Q CA 2.068 58.003 55.803 0.219 0.000 0.845 181 Q CB -1.249 27.591 28.738 0.170 0.000 0.913 181 Q HN 0.519 nan 8.270 nan 0.000 0.420 182 V N 1.063 121.137 119.914 0.267 0.000 2.231 182 V HA -0.305 3.815 4.120 0.000 0.000 0.248 182 V C 2.263 178.548 176.094 0.318 0.000 1.054 182 V CA 2.774 65.305 62.300 0.384 0.000 1.015 182 V CB -1.087 30.816 31.823 0.134 0.000 0.638 182 V HN 0.471 nan 8.190 nan 0.000 0.444 183 A N -0.254 122.713 122.820 0.245 0.000 1.997 183 A HA -0.357 3.963 4.320 0.000 0.000 0.221 183 A C 2.322 180.240 177.584 0.556 0.000 1.172 183 A CA 2.651 54.852 52.037 0.274 0.000 0.645 183 A CB -0.767 18.248 19.000 0.024 0.000 0.813 183 A HN 0.757 nan 8.150 nan 0.000 0.454 184 K N -0.485 120.266 120.400 0.584 0.000 1.973 184 K HA -0.202 4.118 4.320 0.000 0.000 0.210 184 K C 1.443 178.245 176.600 0.336 0.000 1.045 184 K CA 1.619 58.126 56.287 0.367 0.000 0.937 184 K CB -0.408 32.163 32.500 0.118 0.000 0.721 184 K HN 0.358 nan 8.250 nan 0.000 0.438 185 D N 0.705 121.251 120.400 0.244 0.000 2.172 185 D HA -0.172 4.468 4.640 0.000 0.000 0.196 185 D C 1.979 178.381 176.300 0.170 0.000 0.999 185 D CA 1.442 55.524 54.000 0.137 0.000 0.856 185 D CB -0.202 40.578 40.800 -0.034 0.000 0.934 185 D HN 0.151 nan 8.370 nan 0.000 0.453 186 V N 0.554 120.605 119.914 0.228 0.000 2.358 186 V HA -0.241 3.879 4.120 0.000 0.000 0.246 186 V C 2.777 179.028 176.094 0.262 0.000 1.047 186 V CA 1.209 63.657 62.300 0.246 0.000 1.035 186 V CB -0.714 31.247 31.823 0.231 0.000 0.658 186 V HN 0.277 nan 8.190 nan 0.000 0.452 187 C N 0.980 120.434 119.300 0.257 0.000 2.453 187 C HA -0.137 4.323 4.460 0.000 0.000 0.277 187 C C 3.251 178.246 174.990 0.009 0.000 1.262 187 C CA 1.705 60.805 59.018 0.137 0.000 1.718 187 C CB -1.220 26.659 27.740 0.232 0.000 2.031 187 C HN 0.773 nan 8.230 nan 0.000 0.480 188 T N -0.347 114.273 114.554 0.109 0.000 2.803 188 T HA -0.244 4.106 4.350 0.000 0.000 0.269 188 T C 1.545 176.239 174.700 -0.010 0.000 1.052 188 T CA 1.808 63.898 62.100 -0.017 0.000 1.136 188 T CB -0.632 68.286 68.868 0.083 0.000 0.864 188 T HN 0.439 nan 8.240 nan 0.000 0.467 189 F N 2.561 122.485 119.950 -0.043 0.000 2.022 189 F HA 0.159 4.687 4.527 0.000 0.000 0.293 189 F C 2.084 177.910 175.800 0.043 0.000 1.142 189 F CA 0.617 58.627 58.000 0.017 0.000 1.177 189 F CB -0.838 38.184 39.000 0.036 0.000 0.982 189 F HN 0.041 nan 8.300 nan 0.000 0.473 190 L N 0.169 121.329 121.223 -0.106 0.000 2.230 190 L HA -0.328 4.012 4.340 0.000 0.000 0.217 190 L C 2.540 179.217 176.870 -0.321 0.000 1.090 190 L CA 1.658 56.327 54.840 -0.285 0.000 0.771 190 L CB -0.870 41.119 42.059 -0.115 0.000 0.892 190 L HN 0.230 nan 8.230 nan 0.000 0.438 191 R N 0.534 120.874 120.500 -0.265 0.000 2.065 191 R HA -0.199 4.141 4.340 0.000 0.000 0.224 191 R C 2.225 178.355 176.300 -0.283 0.000 1.161 191 R CA 1.909 57.835 56.100 -0.291 0.000 0.923 191 R CB -1.331 28.730 30.300 -0.399 0.000 0.822 191 R HN 0.510 nan 8.270 nan 0.000 0.437 192 W N 1.910 122.957 121.300 -0.422 0.000 2.277 192 W HA -0.320 4.340 4.660 0.000 0.000 0.327 192 W C 1.618 177.890 176.519 -0.412 0.000 1.284 192 W CA 2.468 59.604 57.345 -0.347 0.000 1.277 192 W CB -1.347 27.946 29.460 -0.278 0.000 1.141 192 W HN 0.307 nan 8.180 nan 0.000 0.482 193 A N 1.737 124.090 122.820 -0.778 0.000 1.903 193 A HA -0.158 4.162 4.320 0.000 0.000 0.219 193 A C 2.397 179.461 177.584 -0.867 0.000 1.191 193 A CA 3.615 55.041 52.037 -1.019 0.000 0.638 193 A CB -1.519 16.912 19.000 -0.948 0.000 0.823 193 A HN 0.676 nan 8.150 nan 0.000 0.451 194 A N -0.548 121.874 122.820 -0.663 0.000 2.066 194 A HA 0.111 4.431 4.320 0.000 0.000 0.218 194 A C 0.948 178.206 177.584 -0.544 0.000 1.157 194 A CA 1.364 53.013 52.037 -0.646 0.000 0.670 194 A CB -0.274 18.496 19.000 -0.383 0.000 0.804 194 A HN 0.830 nan 8.150 nan 0.000 0.453 195 E N -2.262 117.665 120.200 -0.454 0.000 2.956 195 E HA 0.234 4.584 4.350 0.000 0.000 0.353 195 E C -2.578 173.863 176.600 -0.265 0.000 1.131 195 E CA -1.425 54.800 56.400 -0.293 0.000 0.851 195 E CB 0.323 29.953 29.700 -0.117 0.000 1.500 195 E HN 0.024 nan 8.360 nan 0.000 0.384 196 P HA -0.251 nan 4.420 nan 0.000 0.218 196 P C 0.562 177.833 177.300 -0.049 0.000 1.147 196 P CA 1.585 64.390 63.100 -0.491 0.000 0.827 196 P CB 0.202 31.426 31.700 -0.792 0.000 0.778 197 E N -2.335 117.852 120.200 -0.022 0.000 2.204 197 E HA -0.244 4.106 4.350 0.000 0.000 0.195 197 E C 1.771 178.467 176.600 0.159 0.000 0.990 197 E CA 0.684 57.141 56.400 0.095 0.000 0.821 197 E CB -1.094 28.640 29.700 0.058 0.000 0.750 197 E HN 0.409 nan 8.360 nan 0.000 0.477 198 H N 1.578 120.675 119.070 0.045 0.000 1.539 198 H HA -0.335 4.221 4.556 0.000 0.000 0.105 198 H C 1.157 176.553 175.328 0.113 0.000 1.119 198 H CA 2.744 58.835 56.048 0.071 0.000 1.873 198 H CB -0.503 29.307 29.762 0.080 0.000 2.230 198 H HN 0.237 nan 8.280 nan 0.000 0.955 199 D N -0.710 119.883 120.400 0.321 0.000 2.137 199 D HA -0.179 4.462 4.640 0.000 0.000 0.189 199 D C 2.346 178.749 176.300 0.171 0.000 0.998 199 D CA 1.677 55.820 54.000 0.238 0.000 0.839 199 D CB -0.953 40.026 40.800 0.299 0.000 0.962 199 D HN 0.589 nan 8.370 nan 0.000 0.446 200 H N 0.172 119.296 119.070 0.089 0.000 2.394 200 H HA -0.167 4.389 4.556 0.000 0.000 0.297 200 H C 2.222 177.558 175.328 0.013 0.000 1.113 200 H CA 1.323 57.402 56.048 0.052 0.000 1.277 200 H CB 0.221 30.019 29.762 0.060 0.000 1.370 200 H HN -0.041 nan 8.280 nan 0.000 0.506 201 R N 1.111 121.636 120.500 0.042 0.000 2.115 201 R HA -0.075 4.265 4.340 0.000 0.000 0.226 201 R C 1.911 178.155 176.300 -0.093 0.000 1.100 201 R CA 1.066 57.124 56.100 -0.069 0.000 0.980 201 R CB 0.082 30.348 30.300 -0.057 0.000 0.875 201 R HN 0.395 nan 8.270 nan 0.000 0.445 202 K N -0.202 120.143 120.400 -0.090 0.000 2.098 202 K HA -0.057 4.263 4.320 0.000 0.000 0.203 202 K C 2.213 178.785 176.600 -0.046 0.000 1.051 202 K CA 0.608 56.843 56.287 -0.087 0.000 0.957 202 K CB -0.161 32.273 32.500 -0.110 0.000 0.738 202 K HN 0.058 nan 8.250 nan 0.000 0.447 203 R N 1.313 121.803 120.500 -0.017 0.000 2.096 203 R HA -0.181 4.159 4.340 0.000 0.000 0.240 203 R C 2.323 178.602 176.300 -0.034 0.000 1.139 203 R CA 1.784 57.883 56.100 -0.003 0.000 0.952 203 R CB -0.216 30.106 30.300 0.036 0.000 0.854 203 R HN 0.117 nan 8.270 nan 0.000 0.436 204 M N -0.289 119.266 119.600 -0.075 0.000 2.115 204 M HA -0.146 4.334 4.480 0.000 0.000 0.258 204 M C 2.162 178.422 176.300 -0.067 0.000 1.071 204 M CA 2.461 57.700 55.300 -0.102 0.000 1.100 204 M CB -0.658 31.839 32.600 -0.172 0.000 1.292 204 M HN 0.406 nan 8.290 nan 0.000 0.415 205 G N 0.320 109.080 108.800 -0.067 0.000 2.547 205 G HA2 -0.314 3.646 3.960 0.000 0.000 0.221 205 G HA3 -0.314 3.646 3.960 0.000 0.000 0.221 205 G C 1.305 176.182 174.900 -0.037 0.000 1.140 205 G CA 1.480 46.549 45.100 -0.051 0.000 0.760 205 G HN 0.470 nan 8.290 nan 0.000 0.583 206 L N 0.734 121.938 121.223 -0.031 0.000 1.933 206 L HA -0.062 4.278 4.340 0.000 0.000 0.220 206 L C 2.834 179.692 176.870 -0.020 0.000 1.078 206 L CA 2.652 57.479 54.840 -0.021 0.000 0.773 206 L CB -0.879 41.173 42.059 -0.013 0.000 0.890 206 L HN 0.237 nan 8.230 nan 0.000 0.434 207 K N -0.867 119.520 120.400 -0.021 0.000 2.052 207 K HA -0.295 4.025 4.320 0.000 0.000 0.215 207 K C 2.145 178.732 176.600 -0.020 0.000 1.053 207 K CA 2.166 58.442 56.287 -0.019 0.000 0.934 207 K CB -0.611 31.876 32.500 -0.021 0.000 0.717 207 K HN 0.475 nan 8.250 nan 0.000 0.450 208 M N 0.975 120.559 119.600 -0.027 0.000 2.143 208 M HA -0.198 4.282 4.480 0.000 0.000 0.258 208 M C 1.874 178.162 176.300 -0.020 0.000 1.071 208 M CA 1.667 56.952 55.300 -0.025 0.000 1.088 208 M CB -0.312 32.269 32.600 -0.032 0.000 1.360 208 M HN 0.150 nan 8.290 nan 0.000 0.404 209 L N 0.324 121.535 121.223 -0.020 0.000 2.179 209 L HA -0.022 4.318 4.340 0.000 0.000 0.208 209 L C 2.199 179.061 176.870 -0.014 0.000 1.096 209 L CA 1.192 56.021 54.840 -0.017 0.000 0.779 209 L CB -0.611 41.437 42.059 -0.018 0.000 0.922 209 L HN 0.311 nan 8.230 nan 0.000 0.443 210 L N -1.627 119.588 121.223 -0.014 0.000 2.291 210 L HA -0.143 4.197 4.340 0.000 0.000 0.214 210 L C 2.178 179.042 176.870 -0.009 0.000 1.120 210 L CA 0.358 55.191 54.840 -0.011 0.000 0.799 210 L CB -0.325 41.728 42.059 -0.010 0.000 0.925 210 L HN 0.285 nan 8.230 nan 0.000 0.446 211 M N -1.015 118.579 119.600 -0.009 0.000 2.134 211 M HA -0.146 4.334 4.480 0.000 0.000 0.262 211 M C 2.253 178.552 176.300 -0.003 0.000 1.076 211 M CA 1.467 56.764 55.300 -0.005 0.000 1.143 211 M CB -0.976 31.620 32.600 -0.006 0.000 1.346 211 M HN 0.278 nan 8.290 nan 0.000 0.421 212 M N 1.026 120.623 119.600 -0.005 0.000 2.110 212 M HA -0.171 4.309 4.480 0.000 0.000 0.257 212 M C 2.033 178.331 176.300 -0.004 0.000 1.071 212 M CA 2.587 57.885 55.300 -0.003 0.000 1.096 212 M CB -1.509 31.086 32.600 -0.008 0.000 1.300 212 M HN 0.334 nan 8.290 nan 0.000 0.411 213 G N 0.903 109.697 108.800 -0.010 0.000 2.574 213 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 213 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 213 G C 1.431 176.325 174.900 -0.010 0.000 1.173 213 G CA 1.542 46.634 45.100 -0.014 0.000 0.772 213 G HN 0.526 nan 8.290 nan 0.000 0.585 214 L N -0.408 120.812 121.223 -0.005 0.000 2.068 214 L HA 0.275 4.615 4.340 0.000 0.000 0.204 214 L C 2.523 179.399 176.870 0.010 0.000 1.076 214 L CA 1.426 56.265 54.840 -0.002 0.000 0.753 214 L CB -0.760 41.297 42.059 -0.004 0.000 0.910 214 L HN 0.181 nan 8.230 nan 0.000 0.439 215 L N -0.508 120.724 121.223 0.014 0.000 1.973 215 L HA -0.116 4.224 4.340 0.000 0.000 0.208 215 L C 2.689 179.586 176.870 0.045 0.000 1.073 215 L CA 2.231 57.088 54.840 0.027 0.000 0.746 215 L CB -0.861 41.211 42.059 0.022 0.000 0.891 215 L HN 0.337 nan 8.230 nan 0.000 0.433 216 V N -2.062 117.876 119.914 0.040 0.000 2.250 216 V HA -0.216 3.904 4.120 0.000 0.000 0.250 216 V C -0.140 176.013 176.094 0.099 0.000 1.060 216 V CA 1.825 64.163 62.300 0.062 0.000 1.030 216 V CB -3.067 28.778 31.823 0.037 0.000 0.643 216 V HN 0.420 nan 8.190 nan 0.000 0.445 217 P HA -0.177 nan 4.420 nan 0.000 0.213 217 P C 2.139 179.543 177.300 0.175 0.000 1.170 217 P CA 2.080 65.236 63.100 0.093 0.000 0.898 217 P CB -0.200 31.513 31.700 0.022 0.000 0.787 218 L N -0.046 121.243 121.223 0.110 0.000 1.997 218 L HA -0.222 4.118 4.340 0.000 0.000 0.227 218 L C 2.794 179.776 176.870 0.185 0.000 1.087 218 L CA 2.680 57.592 54.840 0.121 0.000 0.797 218 L CB -2.012 40.088 42.059 0.068 0.000 0.902 218 L HN -0.064 nan 8.230 nan 0.000 0.441 219 V N -3.765 116.238 119.914 0.148 0.000 2.720 219 V HA -0.295 3.825 4.120 0.000 0.000 0.256 219 V C 2.229 178.413 176.094 0.150 0.000 1.082 219 V CA 1.417 63.798 62.300 0.135 0.000 1.101 219 V CB -1.295 30.584 31.823 0.093 0.000 0.693 219 V HN 0.395 nan 8.190 nan 0.000 0.479 220 Y N 0.627 120.972 120.300 0.075 0.000 2.133 220 Y HA -0.201 4.349 4.550 0.000 0.000 0.287 220 Y C 2.531 178.489 175.900 0.097 0.000 1.134 220 Y CA 2.020 60.153 58.100 0.055 0.000 1.133 220 Y CB -0.572 37.915 38.460 0.044 0.000 0.987 220 Y HN 0.299 nan 8.280 nan 0.000 0.502 221 Y N 0.699 121.118 120.300 0.199 0.000 2.014 221 Y HA -0.442 4.108 4.550 0.000 0.000 0.272 221 Y C 2.385 178.329 175.900 0.073 0.000 1.164 221 Y CA 2.541 60.716 58.100 0.125 0.000 1.114 221 Y CB -0.821 37.696 38.460 0.094 0.000 0.961 221 Y HN 0.204 nan 8.280 nan 0.000 0.489 222 M N 0.045 119.744 119.600 0.165 0.000 2.116 222 M HA -0.304 4.176 4.480 0.000 0.000 0.255 222 M C 2.157 178.476 176.300 0.031 0.000 1.075 222 M CA 2.498 57.860 55.300 0.104 0.000 1.087 222 M CB -0.577 32.114 32.600 0.152 0.000 1.340 222 M HN 0.197 nan 8.290 nan 0.000 0.402 223 K N 0.583 120.958 120.400 -0.041 0.000 2.057 223 K HA -0.107 4.213 4.320 0.000 0.000 0.207 223 K C 1.916 178.452 176.600 -0.107 0.000 1.049 223 K CA 1.542 57.774 56.287 -0.092 0.000 0.931 223 K CB -0.183 32.155 32.500 -0.270 0.000 0.714 223 K HN 0.127 nan 8.250 nan 0.000 0.440 224 R N -0.267 120.079 120.500 -0.257 0.000 2.073 224 R HA -0.081 4.259 4.340 0.000 0.000 0.229 224 R C 2.370 178.615 176.300 -0.091 0.000 1.120 224 R CA 1.662 57.645 56.100 -0.195 0.000 0.967 224 R CB -1.332 28.825 30.300 -0.239 0.000 0.862 224 R HN 0.534 nan 8.270 nan 0.000 0.436 225 H N 1.769 120.635 119.070 -0.340 0.000 2.289 225 H HA -0.116 4.440 4.556 0.000 0.000 0.294 225 H C 1.733 176.980 175.328 -0.135 0.000 1.095 225 H CA 1.993 57.822 56.048 -0.365 0.000 1.256 225 H CB 0.160 29.608 29.762 -0.523 0.000 1.359 225 H HN -0.136 nan 8.280 nan 0.000 0.487 226 K N -0.395 119.922 120.400 -0.139 0.000 2.057 226 K HA -0.142 4.178 4.320 0.000 0.000 0.207 226 K C 2.270 178.814 176.600 -0.093 0.000 1.049 226 K CA 1.267 57.459 56.287 -0.157 0.000 0.931 226 K CB -0.672 31.826 32.500 -0.003 0.000 0.714 226 K HN 0.444 nan 8.250 nan 0.000 0.440 227 W N 1.706 122.899 121.300 -0.180 0.000 2.467 227 W HA -0.094 4.566 4.660 0.000 0.000 0.275 227 W C 2.364 178.807 176.519 -0.126 0.000 1.239 227 W CA 1.312 58.573 57.345 -0.139 0.000 1.266 227 W CB -0.826 28.558 29.460 -0.126 0.000 1.112 227 W HN 0.153 nan 8.180 nan 0.000 0.576 228 S N -0.040 115.693 115.700 0.054 0.000 2.421 228 S HA -0.294 4.176 4.470 0.000 0.000 0.239 228 S C 1.786 176.367 174.600 -0.032 0.000 1.054 228 S CA 1.823 60.026 58.200 0.005 0.000 1.035 228 S CB -1.310 61.872 63.200 -0.030 0.000 0.840 228 S HN 0.106 nan 8.310 nan 0.000 0.475 229 V N 1.657 121.515 119.914 -0.095 0.000 2.380 229 V HA -0.168 3.952 4.120 0.000 0.000 0.251 229 V C 2.483 178.524 176.094 -0.089 0.000 1.063 229 V CA 2.112 64.345 62.300 -0.112 0.000 1.055 229 V CB -0.785 30.937 31.823 -0.169 0.000 0.657 229 V HN 0.506 nan 8.190 nan 0.000 0.455 230 L N -1.421 119.749 121.223 -0.087 0.000 2.200 230 L HA 0.040 4.380 4.340 0.000 0.000 0.200 230 L C 2.646 179.530 176.870 0.024 0.000 1.072 230 L CA 0.646 55.454 54.840 -0.053 0.000 0.787 230 L CB -0.529 41.467 42.059 -0.105 0.000 0.957 230 L HN 0.113 nan 8.230 nan 0.000 0.459 231 K N 0.096 120.543 120.400 0.078 0.000 2.059 231 K HA -0.228 4.092 4.320 0.000 0.000 0.212 231 K C 2.295 178.918 176.600 0.039 0.000 1.050 231 K CA 1.933 58.266 56.287 0.076 0.000 0.927 231 K CB -0.733 31.817 32.500 0.083 0.000 0.714 231 K HN 0.233 nan 8.250 nan 0.000 0.447 232 S N 0.639 116.353 115.700 0.022 0.000 2.344 232 S HA -0.172 4.298 4.470 0.000 0.000 0.217 232 S C 1.014 175.618 174.600 0.007 0.000 1.033 232 S CA 0.583 58.791 58.200 0.012 0.000 1.017 232 S CB -0.170 63.031 63.200 0.002 0.000 0.941 232 S HN 0.365 nan 8.310 nan 0.000 0.430 233 R N 1.311 121.808 120.500 -0.005 0.000 2.317 233 R HA -0.169 4.171 4.340 0.000 0.000 0.300 233 R C -0.980 175.320 176.300 0.000 0.000 0.973 233 R CA 1.255 57.349 56.100 -0.009 0.000 1.039 233 R CB 0.006 30.295 30.300 -0.019 0.000 0.795 233 R HN 0.488 nan 8.270 nan 0.000 0.431 234 K N 3.001 123.400 120.400 -0.001 0.000 2.535 234 K HA 0.330 4.650 4.320 0.000 0.000 0.251 234 K C -0.668 175.937 176.600 0.008 0.000 0.942 234 K CA -0.792 55.499 56.287 0.006 0.000 0.798 234 K CB 1.648 34.152 32.500 0.007 0.000 1.267 234 K HN 0.328 nan 8.250 nan 0.000 0.434 235 L N 1.205 122.437 121.223 0.015 0.000 2.657 235 L HA 0.863 5.203 4.340 0.000 0.000 0.240 235 L C -0.184 176.706 176.870 0.034 0.000 1.151 235 L CA -0.892 53.962 54.840 0.023 0.000 0.831 235 L CB 1.084 43.158 42.059 0.025 0.000 1.539 235 L HN 0.856 nan 8.230 nan 0.000 0.511 236 A N 0.043 122.897 122.820 0.057 0.000 2.436 236 A HA 0.305 4.625 4.320 0.000 0.000 0.295 236 A C -2.032 175.629 177.584 0.129 0.000 0.971 236 A CA -0.587 51.494 52.037 0.073 0.000 0.803 236 A CB -0.090 18.933 19.000 0.038 0.000 1.045 236 A HN 0.473 nan 8.150 nan 0.000 0.363 237 Y N 3.426 123.723 120.300 -0.004 0.000 2.369 237 Y HA 0.651 5.201 4.550 0.000 0.000 0.337 237 Y C 0.371 176.269 175.900 -0.004 0.000 0.961 237 Y CA -0.794 57.303 58.100 -0.005 0.000 1.186 237 Y CB 0.977 39.434 38.460 -0.004 0.000 1.139 237 Y HN 0.596 nan 8.280 nan 0.000 0.494 238 R N 7.750 128.058 120.500 -0.321 0.000 2.860 238 R HA 0.273 4.613 4.340 0.000 0.000 0.282 238 R C -2.347 173.703 176.300 -0.416 0.000 1.408 238 R CA -1.445 54.462 56.100 -0.321 0.000 1.636 238 R CB 0.252 30.464 30.300 -0.147 0.000 1.187 238 R HN 0.606 nan 8.270 nan 0.000 0.611 239 P HA 0.180 nan 4.420 nan 0.000 0.275 239 P C -1.733 175.437 177.300 -0.217 0.000 1.266 239 P CA -0.810 62.036 63.100 -0.423 0.000 0.793 239 P CB 0.673 32.098 31.700 -0.458 0.000 1.074 240 P HA 0.052 nan 4.420 nan 0.000 0.225 240 P C -0.085 177.177 177.300 -0.063 0.000 1.156 240 P CA 1.571 64.622 63.100 -0.082 0.000 0.787 240 P CB 0.192 31.859 31.700 -0.056 0.000 0.802 241 K N 0.000 120.363 120.400 -0.061 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 241 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543