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 1guy_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRKKISIIGA GFVGSTTAHW LAAKELGDIV LLDIVEGVPQ GKALDLYEAS DATA SEQUENCE PIEGFDVRVT GTNNYADTAN SDVIVVTSGA XXXXXXSRED LIKVNADITR DATA SEQUENCE ACISQAAPLS PNAVIIMVNN PLDAMTYLAA EVSGFPKERV IGQAGVLDAA DATA SEQUENCE RYRTFIAMEA GVSVEDVQAM LMGGHGDEMV PLPRFSTISG IPVSEFIAPD DATA SEQUENCE RLAQIVERTR KGGGEIVNLL KTGSAYYAPA AATAQMVEAV LKDKKRVMPV DATA SEQUENCE AAYLTGQYGL NDIYFGVPVI LGAGGVEKIL ELPLNEEEMA LLNASAKAVR DATA SEQUENCE ATLDTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 R N 2.725 123.236 120.500 0.018 0.000 2.784 2 R HA 0.253 4.592 4.340 -0.000 0.000 0.266 2 R C -0.198 176.113 176.300 0.018 0.000 1.044 2 R CA -0.256 55.857 56.100 0.021 0.000 1.151 2 R CB 0.385 30.701 30.300 0.026 0.000 1.037 2 R HN 0.446 nan 8.270 nan 0.000 0.478 3 K N 2.092 122.504 120.400 0.019 0.000 2.276 3 K HA 0.069 4.388 4.320 -0.000 0.000 0.259 3 K C -0.066 176.543 176.600 0.016 0.000 1.001 3 K CA 0.090 56.387 56.287 0.017 0.000 0.927 3 K CB 0.570 33.081 32.500 0.019 0.000 0.969 3 K HN 0.425 nan 8.250 nan 0.000 0.490 4 K N 2.206 122.616 120.400 0.016 0.000 2.463 4 K HA 0.387 4.706 4.320 -0.000 0.000 0.255 4 K C -0.988 175.623 176.600 0.018 0.000 0.942 4 K CA -0.418 55.878 56.287 0.014 0.000 0.814 4 K CB 0.771 33.279 32.500 0.013 0.000 1.122 4 K HN 0.446 nan 8.250 nan 0.000 0.425 5 I N 2.617 123.195 120.570 0.013 0.000 2.389 5 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 5 I C -0.481 175.642 176.117 0.010 0.000 0.999 5 I CA -0.654 60.656 61.300 0.017 0.000 1.129 5 I CB 2.122 40.132 38.000 0.017 0.000 1.288 5 I HN 0.460 nan 8.210 nan 0.000 0.444 6 S N 6.784 122.494 115.700 0.017 0.000 2.454 6 S HA 0.636 5.106 4.470 -0.000 0.000 0.306 6 S C -0.334 174.271 174.600 0.007 0.000 1.100 6 S CA -0.484 57.719 58.200 0.006 0.000 1.087 6 S CB 1.203 64.413 63.200 0.016 0.000 1.019 6 S HN 0.353 nan 8.310 nan 0.000 0.480 7 I N 4.094 124.658 120.570 -0.009 0.000 2.382 7 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 7 I C -0.773 175.328 176.117 -0.026 0.000 1.002 7 I CA -0.624 60.674 61.300 -0.004 0.000 1.135 7 I CB 1.167 39.168 38.000 0.000 0.000 1.288 7 I HN 0.385 nan 8.210 nan 0.000 0.448 8 I N 5.669 126.233 120.570 -0.009 0.000 2.301 8 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 8 I C 0.754 176.864 176.117 -0.012 0.000 1.046 8 I CA -0.262 61.027 61.300 -0.017 0.000 1.282 8 I CB 0.121 38.147 38.000 0.044 0.000 1.409 8 I HN 0.845 nan 8.210 nan 0.000 0.484 9 G N 4.903 113.681 108.800 -0.037 0.000 3.017 9 G HA2 0.106 4.066 3.960 -0.000 0.000 0.680 9 G HA3 0.106 4.066 3.960 -0.000 0.000 0.680 9 G C -0.015 174.859 174.900 -0.044 0.000 1.179 9 G CA -0.360 44.721 45.100 -0.030 0.000 1.142 9 G HN 0.949 nan 8.290 nan 0.000 0.489 10 A N 1.557 124.336 122.820 -0.068 0.000 2.929 10 A HA 0.737 5.057 4.320 -0.000 0.000 0.279 10 A C 1.476 178.981 177.584 -0.132 0.000 1.418 10 A CA 1.159 53.143 52.037 -0.088 0.000 1.035 10 A CB -0.273 18.670 19.000 -0.095 0.000 1.047 10 A HN 1.920 nan 8.150 nan 0.000 0.609 11 G N -1.009 107.721 108.800 -0.116 0.000 2.531 11 G HA2 0.413 4.372 3.960 -0.000 0.000 0.253 11 G HA3 0.413 4.372 3.960 -0.000 0.000 0.253 11 G C 0.582 175.341 174.900 -0.235 0.000 1.439 11 G CA -0.444 44.546 45.100 -0.184 0.000 1.056 11 G HN 0.185 nan 8.290 nan 0.000 0.555 12 F N -0.711 119.114 119.950 -0.208 0.000 2.095 12 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 12 F C 2.954 178.652 175.800 -0.171 0.000 1.104 12 F CA 1.367 59.146 58.000 -0.368 0.000 1.232 12 F CB -0.589 38.008 39.000 -0.672 0.000 0.987 12 F HN 0.017 nan 8.300 nan 0.000 0.475 13 V N -0.340 119.656 119.914 0.138 0.000 2.358 13 V HA -0.189 3.930 4.120 -0.000 0.000 0.246 13 V C 2.650 178.807 176.094 0.105 0.000 1.047 13 V CA 1.905 64.296 62.300 0.151 0.000 1.035 13 V CB -1.543 30.357 31.823 0.127 0.000 0.658 13 V HN 0.470 nan 8.190 nan 0.000 0.452 14 G N 0.531 109.361 108.800 0.050 0.000 2.421 14 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 14 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 14 G C 1.881 176.795 174.900 0.024 0.000 1.171 14 G CA 1.440 46.557 45.100 0.029 0.000 0.775 14 G HN 0.637 nan 8.290 nan 0.000 0.543 15 S N -0.076 115.616 115.700 -0.014 0.000 2.406 15 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 15 S C 2.215 176.844 174.600 0.049 0.000 1.020 15 S CA 1.892 60.082 58.200 -0.017 0.000 0.965 15 S CB -0.639 62.506 63.200 -0.092 0.000 0.798 15 S HN 0.254 nan 8.310 nan 0.000 0.488 16 T N 2.134 116.739 114.554 0.085 0.000 2.904 16 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 16 T C 1.903 176.712 174.700 0.181 0.000 1.059 16 T CA 1.735 63.915 62.100 0.133 0.000 1.137 16 T CB -0.816 68.177 68.868 0.208 0.000 0.879 16 T HN 0.538 nan 8.240 nan 0.000 0.467 17 T N 2.033 116.717 114.554 0.216 0.000 2.788 17 T HA -0.001 4.349 4.350 -0.000 0.000 0.268 17 T C 2.429 177.245 174.700 0.194 0.000 1.044 17 T CA 1.085 63.340 62.100 0.257 0.000 1.139 17 T CB -0.483 68.482 68.868 0.162 0.000 0.867 17 T HN 0.433 nan 8.240 nan 0.000 0.454 18 A N 0.861 123.752 122.820 0.118 0.000 1.902 18 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 18 A C 1.993 179.627 177.584 0.082 0.000 1.181 18 A CA 2.087 54.166 52.037 0.071 0.000 0.623 18 A CB -1.007 18.012 19.000 0.032 0.000 0.818 18 A HN 0.768 nan 8.150 nan 0.000 0.443 19 H N -2.401 116.641 119.070 -0.047 0.000 2.290 19 H HA -0.238 4.318 4.556 -0.000 0.000 0.298 19 H C 2.078 177.333 175.328 -0.122 0.000 1.087 19 H CA 1.746 57.714 56.048 -0.134 0.000 1.291 19 H CB -0.211 29.427 29.762 -0.206 0.000 1.369 19 H HN 0.683 nan 8.280 nan 0.000 0.492 20 W N 0.215 121.554 121.300 0.065 0.000 2.338 20 W HA -0.199 4.461 4.660 -0.000 0.000 0.304 20 W C 2.353 178.858 176.519 -0.024 0.000 1.212 20 W CA 0.002 57.332 57.345 -0.025 0.000 1.264 20 W CB -0.210 29.231 29.460 -0.032 0.000 1.142 20 W HN 0.261 nan 8.180 nan 0.000 0.512 21 L N 0.303 121.650 121.223 0.206 0.000 2.056 21 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 21 L C 2.533 179.373 176.870 -0.051 0.000 1.078 21 L CA 2.141 57.027 54.840 0.075 0.000 0.749 21 L CB -1.764 40.331 42.059 0.059 0.000 0.901 21 L HN 0.006 nan 8.230 nan 0.000 0.433 22 A N -0.636 122.085 122.820 -0.165 0.000 1.883 22 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 22 A C 2.427 179.562 177.584 -0.748 0.000 1.186 22 A CA 1.919 53.648 52.037 -0.513 0.000 0.624 22 A CB -0.971 17.598 19.000 -0.718 0.000 0.822 22 A HN 0.406 nan 8.150 nan 0.000 0.444 23 A N -0.564 121.977 122.820 -0.465 0.000 2.070 23 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 23 A C 1.970 179.542 177.584 -0.019 0.000 1.159 23 A CA 1.713 53.638 52.037 -0.188 0.000 0.656 23 A CB -0.359 18.676 19.000 0.059 0.000 0.800 23 A HN 0.584 nan 8.150 nan 0.000 0.453 24 K N -1.060 119.330 120.400 -0.017 0.000 2.426 24 K HA 0.077 4.397 4.320 -0.000 0.000 0.193 24 K C 0.205 176.822 176.600 0.029 0.000 1.028 24 K CA 0.407 56.714 56.287 0.033 0.000 1.047 24 K CB 0.198 32.724 32.500 0.044 0.000 0.821 24 K HN 0.565 nan 8.250 nan 0.000 0.513 25 E N 0.978 121.177 120.200 -0.003 0.000 2.269 25 E HA -0.224 4.126 4.350 -0.000 0.000 0.223 25 E C 0.198 176.824 176.600 0.042 0.000 1.244 25 E CA -0.151 56.277 56.400 0.048 0.000 0.713 25 E CB -1.126 28.643 29.700 0.115 0.000 1.178 25 E HN 0.349 nan 8.360 nan 0.000 0.370 26 L N -0.930 120.306 121.223 0.022 0.000 2.270 26 L HA 0.246 4.585 4.340 -0.000 0.000 0.210 26 L C 1.357 178.243 176.870 0.026 0.000 1.104 26 L CA 0.931 55.786 54.840 0.025 0.000 0.804 26 L CB 0.297 42.368 42.059 0.020 0.000 0.937 26 L HN 0.415 nan 8.230 nan 0.000 0.450 27 G N -1.652 107.163 108.800 0.025 0.000 2.322 27 G HA2 0.116 4.076 3.960 -0.000 0.000 0.295 27 G HA3 0.116 4.076 3.960 -0.000 0.000 0.295 27 G C -1.963 172.951 174.900 0.022 0.000 1.369 27 G CA -0.802 44.313 45.100 0.025 0.000 0.821 27 G HN -0.221 nan 8.290 nan 0.000 0.536 28 D N -0.037 120.373 120.400 0.017 0.000 2.341 28 D HA 0.468 5.107 4.640 -0.000 0.000 0.245 28 D C 0.151 176.447 176.300 -0.007 0.000 1.106 28 D CA 0.524 54.526 54.000 0.004 0.000 0.905 28 D CB 1.713 42.509 40.800 -0.006 0.000 1.202 28 D HN 0.313 nan 8.370 nan 0.000 0.426 29 I N 1.107 121.665 120.570 -0.021 0.000 2.433 29 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 29 I C -0.407 175.684 176.117 -0.042 0.000 1.001 29 I CA -0.968 60.318 61.300 -0.024 0.000 1.119 29 I CB 2.101 40.090 38.000 -0.019 0.000 1.289 29 I HN -0.105 nan 8.210 nan 0.000 0.438 30 V N 7.168 127.060 119.914 -0.037 0.000 2.409 30 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 30 V C -0.175 175.886 176.094 -0.055 0.000 1.020 30 V CA -0.510 61.758 62.300 -0.053 0.000 0.848 30 V CB 1.861 33.655 31.823 -0.048 0.000 0.990 30 V HN 0.481 nan 8.190 nan 0.000 0.430 31 L N 5.927 127.110 121.223 -0.067 0.000 2.280 31 L HA 0.603 4.943 4.340 -0.000 0.000 0.287 31 L C -0.525 176.285 176.870 -0.100 0.000 1.023 31 L CA -0.262 54.536 54.840 -0.070 0.000 0.819 31 L CB 1.532 43.554 42.059 -0.061 0.000 1.212 31 L HN 0.526 nan 8.230 nan 0.000 0.420 32 L N 3.992 125.140 121.223 -0.124 0.000 2.342 32 L HA 0.667 5.007 4.340 -0.000 0.000 0.271 32 L C -1.173 175.600 176.870 -0.162 0.000 1.008 32 L CA -0.172 54.556 54.840 -0.187 0.000 0.818 32 L CB 1.907 43.777 42.059 -0.316 0.000 1.296 32 L HN 0.564 nan 8.230 nan 0.000 0.427 33 D N 2.061 122.366 120.400 -0.159 0.000 2.615 33 D HA 0.254 4.894 4.640 -0.000 0.000 0.267 33 D C 0.431 176.674 176.300 -0.095 0.000 1.236 33 D CA -0.368 53.566 54.000 -0.109 0.000 0.839 33 D CB 1.971 42.719 40.800 -0.086 0.000 1.380 33 D HN 0.608 nan 8.370 nan 0.000 0.433 34 I N -1.103 119.437 120.570 -0.051 0.000 3.030 34 I HA 0.180 4.350 4.170 -0.000 0.000 0.270 34 I C 0.501 176.601 176.117 -0.028 0.000 1.211 34 I CA 0.020 61.305 61.300 -0.025 0.000 1.479 34 I CB 0.153 38.157 38.000 0.008 0.000 1.105 34 I HN -0.081 nan 8.210 nan 0.000 0.447 35 V N 3.419 123.310 119.914 -0.038 0.000 2.455 35 V HA 0.123 4.243 4.120 -0.000 0.000 0.273 35 V C 0.413 176.481 176.094 -0.044 0.000 1.045 35 V CA -0.315 61.963 62.300 -0.037 0.000 0.976 35 V CB 0.512 32.310 31.823 -0.043 0.000 0.993 35 V HN 0.301 nan 8.190 nan 0.000 0.475 36 E N 3.096 123.275 120.200 -0.035 0.000 2.398 36 E HA 0.372 4.721 4.350 -0.000 0.000 0.263 36 E C 1.326 177.903 176.600 -0.039 0.000 1.046 36 E CA 0.777 57.156 56.400 -0.036 0.000 0.908 36 E CB 0.723 30.407 29.700 -0.026 0.000 0.963 36 E HN 0.959 nan 8.360 nan 0.000 0.431 37 G N 1.458 110.234 108.800 -0.040 0.000 2.550 37 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.233 37 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.233 37 G C 1.151 176.021 174.900 -0.049 0.000 1.170 37 G CA 0.373 45.450 45.100 -0.040 0.000 0.693 37 G HN 0.424 nan 8.290 nan 0.000 0.512 38 V N 3.478 123.356 119.914 -0.059 0.000 2.255 38 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 38 V C 1.003 177.049 176.094 -0.079 0.000 1.051 38 V CA 3.007 65.261 62.300 -0.076 0.000 1.018 38 V CB -1.282 30.487 31.823 -0.090 0.000 0.641 38 V HN 0.553 nan 8.190 nan 0.000 0.445 39 P HA -0.168 nan 4.420 nan 0.000 0.217 39 P C 1.421 178.684 177.300 -0.063 0.000 1.150 39 P CA 1.398 64.452 63.100 -0.077 0.000 0.832 39 P CB 0.012 31.661 31.700 -0.085 0.000 0.787 40 Q N 0.073 119.840 119.800 -0.055 0.000 2.084 40 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 40 Q C 2.573 178.555 176.000 -0.030 0.000 0.978 40 Q CA 2.091 57.869 55.803 -0.042 0.000 0.844 40 Q CB -1.436 27.280 28.738 -0.036 0.000 0.898 40 Q HN 0.303 nan 8.270 nan 0.000 0.426 41 G N 0.566 109.345 108.800 -0.035 0.000 2.394 41 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.215 41 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.215 41 G C 1.216 176.099 174.900 -0.029 0.000 1.165 41 G CA 0.523 45.605 45.100 -0.029 0.000 0.784 41 G HN 0.213 nan 8.290 nan 0.000 0.535 42 K N 0.532 120.904 120.400 -0.047 0.000 2.097 42 K HA 0.119 4.439 4.320 -0.000 0.000 0.205 42 K C 2.917 179.504 176.600 -0.020 0.000 1.050 42 K CA 0.865 57.122 56.287 -0.049 0.000 0.938 42 K CB -0.148 32.304 32.500 -0.079 0.000 0.718 42 K HN 0.256 nan 8.250 nan 0.000 0.442 43 A N 1.402 124.211 122.820 -0.018 0.000 1.873 43 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 43 A C 2.086 179.705 177.584 0.059 0.000 1.186 43 A CA 1.140 53.177 52.037 0.000 0.000 0.616 43 A CB -0.535 18.444 19.000 -0.035 0.000 0.823 43 A HN 0.221 nan 8.150 nan 0.000 0.442 44 L N 0.306 121.564 121.223 0.058 0.000 2.046 44 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 44 L C 1.950 178.889 176.870 0.114 0.000 1.077 44 L CA 2.713 57.627 54.840 0.123 0.000 0.747 44 L CB -0.697 41.405 42.059 0.073 0.000 0.896 44 L HN 0.482 nan 8.230 nan 0.000 0.432 45 D N -0.831 119.600 120.400 0.052 0.000 2.084 45 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 45 D C 2.164 178.487 176.300 0.038 0.000 0.990 45 D CA 1.555 55.569 54.000 0.023 0.000 0.826 45 D CB -0.225 40.572 40.800 -0.005 0.000 0.971 45 D HN 0.279 nan 8.370 nan 0.000 0.453 46 L N -0.110 121.146 121.223 0.055 0.000 2.046 46 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 46 L C 2.195 179.201 176.870 0.227 0.000 1.077 46 L CA 1.613 56.502 54.840 0.081 0.000 0.747 46 L CB -1.227 40.862 42.059 0.050 0.000 0.896 46 L HN 0.141 nan 8.230 nan 0.000 0.432 47 Y N 0.988 121.332 120.300 0.072 0.000 2.224 47 Y HA -0.207 4.343 4.550 -0.000 0.000 0.289 47 Y C 2.293 178.190 175.900 -0.005 0.000 1.146 47 Y CA 1.967 60.115 58.100 0.080 0.000 1.182 47 Y CB -0.337 38.149 38.460 0.043 0.000 0.983 47 Y HN 0.442 nan 8.280 nan 0.000 0.524 48 E N -0.675 119.492 120.200 -0.055 0.000 2.478 48 E HA -0.017 4.333 4.350 -0.000 0.000 0.198 48 E C 1.905 178.402 176.600 -0.172 0.000 1.046 48 E CA 0.463 56.752 56.400 -0.185 0.000 0.870 48 E CB -0.076 29.566 29.700 -0.098 0.000 0.818 48 E HN 0.506 nan 8.360 nan 0.000 0.527 49 A N 1.053 123.806 122.820 -0.112 0.000 2.178 49 A HA -0.045 4.275 4.320 -0.000 0.000 0.211 49 A C 2.202 179.594 177.584 -0.321 0.000 1.157 49 A CA 0.681 52.646 52.037 -0.119 0.000 0.780 49 A CB -0.177 18.821 19.000 -0.003 0.000 0.828 49 A HN 0.268 nan 8.150 nan 0.000 0.476 50 S N 0.955 116.306 115.700 -0.581 0.000 2.383 50 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 50 S C -0.429 173.748 174.600 -0.705 0.000 1.030 50 S CA 1.678 59.141 58.200 -1.229 0.000 1.002 50 S CB -1.533 61.091 63.200 -0.960 0.000 0.829 50 S HN 0.414 nan 8.310 nan 0.000 0.467 51 P HA 0.141 nan 4.420 nan 0.000 0.221 51 P C 1.332 178.509 177.300 -0.205 0.000 1.150 51 P CA 0.721 63.658 63.100 -0.271 0.000 0.800 51 P CB -0.110 31.461 31.700 -0.215 0.000 0.787 52 I N -0.609 119.842 120.570 -0.197 0.000 2.233 52 I HA -0.149 4.021 4.170 -0.000 0.000 0.243 52 I C 2.109 178.174 176.117 -0.086 0.000 1.093 52 I CA 1.315 62.546 61.300 -0.115 0.000 1.380 52 I CB -0.477 37.472 38.000 -0.085 0.000 1.067 52 I HN -0.116 nan 8.210 nan 0.000 0.413 53 E N 0.608 120.743 120.200 -0.110 0.000 2.299 53 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 53 E C 1.524 178.131 176.600 0.011 0.000 0.998 53 E CA 0.833 57.245 56.400 0.020 0.000 0.851 53 E CB 0.094 29.938 29.700 0.240 0.000 0.795 53 E HN 0.538 nan 8.360 nan 0.000 0.492 54 G N 1.826 110.537 108.800 -0.148 0.000 2.137 54 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.237 54 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.237 54 G C -0.031 174.868 174.900 -0.001 0.000 1.002 54 G CA 0.318 45.369 45.100 -0.082 0.000 0.702 54 G HN 0.240 nan 8.290 nan 0.000 0.515 55 F N -0.232 119.735 119.950 0.029 0.000 2.420 55 F HA 0.734 5.261 4.527 -0.000 0.000 0.342 55 F C -0.269 175.565 175.800 0.057 0.000 1.113 55 F CA -2.600 55.428 58.000 0.046 0.000 1.059 55 F CB 1.394 40.430 39.000 0.060 0.000 1.128 55 F HN -0.075 nan 8.300 nan 0.000 0.475 56 D N 4.296 124.853 120.400 0.262 0.000 2.518 56 D HA 0.279 4.919 4.640 -0.000 0.000 0.230 56 D C -0.721 175.732 176.300 0.255 0.000 1.138 56 D CA 0.269 54.389 54.000 0.200 0.000 0.964 56 D CB 1.457 42.325 40.800 0.114 0.000 1.011 56 D HN 0.581 nan 8.370 nan 0.000 0.517 57 V N -0.223 119.920 119.914 0.381 0.000 2.709 57 V HA 0.517 4.637 4.120 -0.000 0.000 0.308 57 V C -0.301 175.931 176.094 0.230 0.000 1.062 57 V CA -1.213 61.243 62.300 0.259 0.000 0.901 57 V CB 2.669 34.611 31.823 0.199 0.000 1.003 57 V HN 0.191 nan 8.190 nan 0.000 0.425 58 R N 3.303 123.840 120.500 0.062 0.000 2.298 58 R HA 0.667 5.007 4.340 -0.000 0.000 0.310 58 R C -1.340 174.859 176.300 -0.169 0.000 1.068 58 R CA -0.299 55.719 56.100 -0.136 0.000 0.957 58 R CB 1.372 31.601 30.300 -0.118 0.000 1.003 58 R HN 0.781 nan 8.270 nan 0.000 0.454 59 V N 4.892 124.602 119.914 -0.340 0.000 2.325 59 V HA 0.246 4.366 4.120 -0.000 0.000 0.280 59 V C -0.087 175.864 176.094 -0.237 0.000 1.016 59 V CA -0.719 61.474 62.300 -0.177 0.000 0.818 59 V CB 1.272 33.087 31.823 -0.014 0.000 1.019 59 V HN 0.954 nan 8.190 nan 0.000 0.434 60 T N 1.339 115.795 114.554 -0.164 0.000 2.856 60 T HA 0.812 5.162 4.350 -0.000 0.000 0.283 60 T C 0.154 174.799 174.700 -0.092 0.000 1.008 60 T CA -0.488 61.529 62.100 -0.137 0.000 0.997 60 T CB 2.013 70.804 68.868 -0.129 0.000 0.992 60 T HN 0.763 nan 8.240 nan 0.000 0.454 61 G N 0.232 108.985 108.800 -0.079 0.000 2.400 61 G HA2 0.631 4.590 3.960 -0.000 0.000 0.333 61 G HA3 0.631 4.590 3.960 -0.000 0.000 0.333 61 G C -0.798 174.056 174.900 -0.076 0.000 1.143 61 G CA -0.645 44.411 45.100 -0.073 0.000 0.914 61 G HN 0.968 nan 8.290 nan 0.000 0.480 62 T N -1.037 113.463 114.554 -0.091 0.000 2.769 62 T HA 0.382 4.732 4.350 -0.000 0.000 0.306 62 T C -0.156 174.471 174.700 -0.121 0.000 1.400 62 T CA -0.675 61.368 62.100 -0.096 0.000 1.007 62 T CB 1.232 70.040 68.868 -0.099 0.000 1.392 62 T HN 0.456 nan 8.240 nan 0.000 0.500 63 N N 0.816 119.450 118.700 -0.109 0.000 2.143 63 N HA 0.232 4.972 4.740 -0.000 0.000 0.222 63 N C -0.650 174.790 175.510 -0.116 0.000 1.264 63 N CA -0.339 52.642 53.050 -0.115 0.000 0.897 63 N CB 0.517 38.966 38.487 -0.063 0.000 1.092 63 N HN 0.298 nan 8.380 nan 0.000 0.516 64 N N 0.368 119.001 118.700 -0.112 0.000 2.446 64 N HA 0.119 4.859 4.740 -0.000 0.000 0.265 64 N C -0.051 175.413 175.510 -0.077 0.000 0.975 64 N CA -0.306 52.714 53.050 -0.050 0.000 0.928 64 N CB 0.747 39.226 38.487 -0.014 0.000 1.160 64 N HN 0.033 nan 8.380 nan 0.000 0.495 65 Y N 2.084 122.378 120.300 -0.011 0.000 2.483 65 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 65 Y C 2.181 178.077 175.900 -0.005 0.000 1.143 65 Y CA 1.384 59.479 58.100 -0.009 0.000 1.289 65 Y CB -0.033 38.421 38.460 -0.010 0.000 0.983 65 Y HN 0.748 nan 8.280 nan 0.000 0.556 66 A N -0.115 122.777 122.820 0.119 0.000 2.024 66 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 66 A C 1.757 179.365 177.584 0.039 0.000 1.164 66 A CA 1.930 54.009 52.037 0.071 0.000 0.643 66 A CB -0.455 18.573 19.000 0.047 0.000 0.806 66 A HN 0.346 nan 8.150 nan 0.000 0.451 67 D N -0.581 119.826 120.400 0.011 0.000 2.347 67 D HA -0.058 4.582 4.640 -0.000 0.000 0.215 67 D C 1.707 178.004 176.300 -0.005 0.000 0.976 67 D CA 1.543 55.538 54.000 -0.010 0.000 0.884 67 D CB -0.242 40.535 40.800 -0.038 0.000 0.915 67 D HN 0.649 nan 8.370 nan 0.000 0.526 68 T N -2.138 112.426 114.554 0.017 0.000 3.107 68 T HA 0.385 4.735 4.350 -0.000 0.000 0.249 68 T C 0.916 175.649 174.700 0.054 0.000 1.096 68 T CA -0.347 61.772 62.100 0.032 0.000 1.012 68 T CB 0.115 69.019 68.868 0.059 0.000 0.977 68 T HN 0.034 nan 8.240 nan 0.000 0.527 69 A N 2.317 125.167 122.820 0.050 0.000 2.531 69 A HA 0.319 4.639 4.320 -0.000 0.000 0.236 69 A C 0.899 178.507 177.584 0.040 0.000 1.062 69 A CA -0.184 51.883 52.037 0.050 0.000 0.760 69 A CB -0.473 18.551 19.000 0.040 0.000 0.995 69 A HN 0.580 nan 8.150 nan 0.000 0.501 70 N N 0.423 119.149 118.700 0.044 0.000 2.740 70 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 70 N C -0.299 175.231 175.510 0.034 0.000 1.062 70 N CA 1.246 54.316 53.050 0.034 0.000 0.704 70 N CB -1.557 36.943 38.487 0.021 0.000 0.968 70 N HN 0.603 nan 8.380 nan 0.000 0.547 71 S N 0.142 115.870 115.700 0.048 0.000 2.584 71 S HA 0.154 4.624 4.470 -0.000 0.000 0.273 71 S C 1.207 175.836 174.600 0.047 0.000 1.311 71 S CA -0.637 57.590 58.200 0.045 0.000 1.034 71 S CB 1.355 64.587 63.200 0.053 0.000 0.939 71 S HN 0.117 nan 8.310 nan 0.000 0.513 72 D N 0.615 121.037 120.400 0.037 0.000 2.213 72 D HA 0.073 4.713 4.640 -0.000 0.000 0.205 72 D C 0.026 176.355 176.300 0.047 0.000 0.961 72 D CA 1.014 55.035 54.000 0.034 0.000 0.853 72 D CB 0.389 41.204 40.800 0.024 0.000 0.967 72 D HN 0.189 nan 8.370 nan 0.000 0.496 73 V N 1.362 121.307 119.914 0.050 0.000 2.808 73 V HA 0.375 4.495 4.120 -0.000 0.000 0.308 73 V C -0.525 175.604 176.094 0.057 0.000 1.099 73 V CA -0.721 61.613 62.300 0.057 0.000 0.920 73 V CB 2.968 34.816 31.823 0.043 0.000 1.014 73 V HN -0.111 nan 8.190 nan 0.000 0.425 74 I N 3.864 124.473 120.570 0.064 0.000 2.418 74 I HA 0.523 4.693 4.170 -0.000 0.000 0.287 74 I C -0.788 175.352 176.117 0.038 0.000 1.008 74 I CA -0.845 60.487 61.300 0.053 0.000 1.104 74 I CB 2.090 40.125 38.000 0.059 0.000 1.264 74 I HN 0.269 nan 8.210 nan 0.000 0.438 75 V N 7.242 127.175 119.914 0.032 0.000 2.398 75 V HA 0.350 4.470 4.120 -0.000 0.000 0.286 75 V C -0.067 176.041 176.094 0.023 0.000 1.026 75 V CA -0.666 61.651 62.300 0.027 0.000 0.868 75 V CB 1.992 33.835 31.823 0.033 0.000 0.982 75 V HN 0.383 nan 8.190 nan 0.000 0.443 76 V N 4.645 124.570 119.914 0.017 0.000 2.328 76 V HA 0.444 4.563 4.120 -0.000 0.000 0.278 76 V C 0.549 176.654 176.094 0.020 0.000 1.021 76 V CA -0.151 62.158 62.300 0.016 0.000 0.838 76 V CB 1.408 33.232 31.823 0.001 0.000 0.999 76 V HN 1.034 nan 8.190 nan 0.000 0.447 77 T N -0.906 113.661 114.554 0.023 0.000 3.741 77 T HA 0.148 4.498 4.350 -0.000 0.000 0.242 77 T C 0.682 175.395 174.700 0.021 0.000 1.042 77 T CA 0.224 62.340 62.100 0.028 0.000 1.278 77 T CB 0.318 69.208 68.868 0.036 0.000 0.994 77 T HN 0.607 nan 8.240 nan 0.000 0.594 78 S N -0.661 115.051 115.700 0.020 0.000 2.559 78 S HA 0.470 4.940 4.470 -0.000 0.000 0.226 78 S C 1.277 175.889 174.600 0.020 0.000 1.000 78 S CA -0.254 57.956 58.200 0.017 0.000 0.948 78 S CB 0.031 63.245 63.200 0.024 0.000 0.870 78 S HN 0.771 nan 8.310 nan 0.000 0.497 79 G N 1.282 110.096 108.800 0.022 0.000 2.664 79 G HA2 0.532 4.492 3.960 -0.000 0.000 0.242 79 G HA3 0.532 4.492 3.960 -0.000 0.000 0.242 79 G C 0.193 175.107 174.900 0.024 0.000 1.225 79 G CA -0.103 45.010 45.100 0.022 0.000 0.849 79 G HN 0.659 nan 8.290 nan 0.000 0.581 88 R N 0.587 121.092 120.500 0.009 0.000 2.167 88 R HA 0.320 4.659 4.340 -0.000 0.000 0.201 88 R C 1.847 178.152 176.300 0.008 0.000 1.024 88 R CA 0.853 56.959 56.100 0.010 0.000 1.053 88 R CB -0.337 29.969 30.300 0.010 0.000 0.987 88 R HN 0.773 nan 8.270 nan 0.000 0.493 89 E N 0.511 120.715 120.200 0.006 0.000 2.106 89 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 89 E C 0.779 177.382 176.600 0.005 0.000 0.984 89 E CA 1.449 57.852 56.400 0.005 0.000 0.806 89 E CB 0.133 29.835 29.700 0.004 0.000 0.750 89 E HN 0.329 nan 8.360 nan 0.000 0.458 90 D N 0.651 121.055 120.400 0.006 0.000 2.144 90 D HA -0.154 4.485 4.640 -0.000 0.000 0.200 90 D C 2.080 178.385 176.300 0.008 0.000 0.978 90 D CA 0.535 54.539 54.000 0.006 0.000 0.833 90 D CB -0.144 40.660 40.800 0.006 0.000 0.961 90 D HN 0.207 nan 8.370 nan 0.000 0.470 91 L N 1.280 122.509 121.223 0.009 0.000 2.012 91 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 91 L C 2.230 179.107 176.870 0.011 0.000 1.073 91 L CA 1.394 56.240 54.840 0.011 0.000 0.748 91 L CB -0.529 41.538 42.059 0.014 0.000 0.891 91 L HN -0.038 nan 8.230 nan 0.000 0.431 92 I N -0.481 120.094 120.570 0.009 0.000 2.163 92 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 92 I C 2.605 178.726 176.117 0.007 0.000 1.085 92 I CA 1.781 63.086 61.300 0.008 0.000 1.347 92 I CB -0.568 37.435 38.000 0.005 0.000 1.044 92 I HN 0.351 nan 8.210 nan 0.000 0.408 93 K N 1.161 121.564 120.400 0.006 0.000 2.032 93 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 93 K C 2.131 178.734 176.600 0.005 0.000 1.048 93 K CA 1.669 57.959 56.287 0.005 0.000 0.927 93 K CB -0.058 32.445 32.500 0.004 0.000 0.712 93 K HN 0.107 nan 8.250 nan 0.000 0.441 94 V N 2.332 122.250 119.914 0.007 0.000 2.287 94 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 94 V C 2.093 178.192 176.094 0.008 0.000 1.053 94 V CA 2.008 64.312 62.300 0.007 0.000 1.027 94 V CB -0.580 31.248 31.823 0.009 0.000 0.646 94 V HN 0.437 nan 8.190 nan 0.000 0.447 95 N N 0.077 118.782 118.700 0.009 0.000 2.270 95 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 95 N C 1.872 177.385 175.510 0.005 0.000 1.016 95 N CA 1.398 54.453 53.050 0.009 0.000 0.870 95 N CB -0.181 38.313 38.487 0.012 0.000 0.979 95 N HN 0.498 nan 8.380 nan 0.000 0.431 96 A N 1.444 124.267 122.820 0.005 0.000 1.898 96 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 96 A C 1.833 179.416 177.584 -0.002 0.000 1.181 96 A CA 1.362 53.401 52.037 0.003 0.000 0.620 96 A CB -0.249 18.754 19.000 0.006 0.000 0.819 96 A HN 0.107 nan 8.150 nan 0.000 0.442 97 D N 0.053 120.452 120.400 -0.001 0.000 2.117 97 D HA -0.097 4.542 4.640 -0.000 0.000 0.198 97 D C 1.936 178.233 176.300 -0.005 0.000 0.982 97 D CA 1.166 55.164 54.000 -0.004 0.000 0.828 97 D CB -0.291 40.509 40.800 -0.001 0.000 0.967 97 D HN 0.514 nan 8.370 nan 0.000 0.464 98 I N 0.965 121.536 120.570 0.001 0.000 2.179 98 I HA -0.239 3.930 4.170 -0.000 0.000 0.242 98 I C 2.380 178.497 176.117 0.001 0.000 1.088 98 I CA 1.078 62.382 61.300 0.007 0.000 1.357 98 I CB -0.436 37.572 38.000 0.013 0.000 1.051 98 I HN -0.029 nan 8.210 nan 0.000 0.409 99 T N 0.266 114.816 114.554 -0.006 0.000 2.684 99 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 99 T C 1.982 176.659 174.700 -0.038 0.000 1.036 99 T CA 1.681 63.770 62.100 -0.019 0.000 1.148 99 T CB -0.340 68.515 68.868 -0.021 0.000 0.863 99 T HN 0.275 nan 8.240 nan 0.000 0.436 100 R N 1.139 121.617 120.500 -0.035 0.000 2.091 100 R HA -0.056 4.283 4.340 -0.000 0.000 0.238 100 R C 2.508 178.766 176.300 -0.070 0.000 1.136 100 R CA 1.597 57.667 56.100 -0.050 0.000 0.959 100 R CB -0.554 29.726 30.300 -0.033 0.000 0.856 100 R HN 0.359 nan 8.270 nan 0.000 0.437 101 A N 0.048 122.834 122.820 -0.055 0.000 1.902 101 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 101 A C 2.475 179.984 177.584 -0.125 0.000 1.181 101 A CA 1.547 53.539 52.037 -0.076 0.000 0.623 101 A CB -0.926 18.054 19.000 -0.033 0.000 0.818 101 A HN 0.599 nan 8.150 nan 0.000 0.443 102 C N -0.424 118.842 119.300 -0.057 0.000 2.453 102 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 102 C C 2.550 177.469 174.990 -0.118 0.000 1.262 102 C CA 0.780 59.787 59.018 -0.018 0.000 1.718 102 C CB -1.046 26.737 27.740 0.073 0.000 2.031 102 C HN 0.578 nan 8.230 nan 0.000 0.480 103 I N 2.357 122.857 120.570 -0.117 0.000 2.252 103 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 103 I C 2.647 178.645 176.117 -0.198 0.000 1.102 103 I CA 2.113 63.316 61.300 -0.160 0.000 1.385 103 I CB -1.625 36.275 38.000 -0.167 0.000 1.064 103 I HN 0.434 nan 8.210 nan 0.000 0.414 104 S N 0.450 116.038 115.700 -0.185 0.000 2.423 104 S HA -0.176 4.293 4.470 -0.000 0.000 0.231 104 S C 1.731 176.202 174.600 -0.216 0.000 1.014 104 S CA 0.779 58.876 58.200 -0.172 0.000 0.965 104 S CB -0.406 62.714 63.200 -0.134 0.000 0.785 104 S HN 0.573 nan 8.310 nan 0.000 0.495 105 Q N 0.331 119.917 119.800 -0.358 0.000 2.339 105 Q HA 0.364 4.704 4.340 -0.000 0.000 0.205 105 Q C 2.319 178.085 176.000 -0.391 0.000 0.925 105 Q CA 0.781 56.282 55.803 -0.504 0.000 0.898 105 Q CB -0.119 27.995 28.738 -1.040 0.000 1.013 105 Q HN 0.719 nan 8.270 nan 0.000 0.504 106 A N 0.963 123.618 122.820 -0.275 0.000 1.901 106 A HA 0.218 4.538 4.320 -0.000 0.000 0.210 106 A C 2.262 179.846 177.584 -0.000 0.000 1.208 106 A CA 0.902 52.937 52.037 -0.004 0.000 0.644 106 A CB -0.589 18.487 19.000 0.126 0.000 0.863 106 A HN 0.288 nan 8.150 nan 0.000 0.454 107 A N 0.871 123.636 122.820 -0.092 0.000 1.884 107 A HA -0.132 4.187 4.320 -0.000 0.000 0.219 107 A C 0.146 177.806 177.584 0.128 0.000 1.197 107 A CA 2.274 54.252 52.037 -0.099 0.000 0.637 107 A CB -1.906 16.862 19.000 -0.386 0.000 0.827 107 A HN 0.431 nan 8.150 nan 0.000 0.450 108 P HA -0.096 nan 4.420 nan 0.000 0.219 108 P C 1.087 178.437 177.300 0.084 0.000 1.146 108 P CA 0.842 63.990 63.100 0.081 0.000 0.808 108 P CB -0.099 31.613 31.700 0.021 0.000 0.779 109 L N -2.364 118.906 121.223 0.078 0.000 2.509 109 L HA 0.087 4.427 4.340 -0.000 0.000 0.222 109 L C 0.391 177.315 176.870 0.089 0.000 1.123 109 L CA 0.739 55.624 54.840 0.075 0.000 0.856 109 L CB -0.121 41.984 42.059 0.077 0.000 0.985 109 L HN -0.173 nan 8.230 nan 0.000 0.456 110 S N -0.325 115.456 115.700 0.136 0.000 2.359 110 S HA 0.212 4.682 4.470 -0.000 0.000 0.148 110 S C -1.734 172.983 174.600 0.195 0.000 1.610 110 S CA -0.638 57.645 58.200 0.138 0.000 1.274 110 S CB 0.920 64.206 63.200 0.143 0.000 1.380 110 S HN 0.018 nan 8.310 nan 0.000 0.380 111 P HA -0.087 nan 4.420 nan 0.000 0.219 111 P C 0.418 177.475 177.300 -0.405 0.000 1.146 111 P CA 1.138 64.166 63.100 -0.120 0.000 0.808 111 P CB 0.121 31.778 31.700 -0.073 0.000 0.779 112 N N -0.476 118.107 118.700 -0.194 0.000 2.270 112 N HA 0.159 4.899 4.740 -0.000 0.000 0.198 112 N C 0.780 176.220 175.510 -0.116 0.000 1.117 112 N CA -0.001 52.934 53.050 -0.191 0.000 0.845 112 N CB 0.299 38.727 38.487 -0.099 0.000 0.980 112 N HN 0.139 nan 8.380 nan 0.000 0.486 113 A N 0.561 123.366 122.820 -0.024 0.000 2.332 113 A HA 0.466 4.786 4.320 -0.000 0.000 0.258 113 A C 0.269 177.952 177.584 0.165 0.000 1.087 113 A CA -0.267 51.831 52.037 0.101 0.000 0.802 113 A CB 0.751 19.859 19.000 0.179 0.000 1.042 113 A HN -0.023 nan 8.150 nan 0.000 0.489 114 V N 2.128 122.122 119.914 0.132 0.000 2.427 114 V HA 0.307 4.427 4.120 -0.000 0.000 0.286 114 V C -0.092 176.085 176.094 0.139 0.000 1.034 114 V CA -0.116 62.266 62.300 0.138 0.000 0.893 114 V CB 1.184 33.056 31.823 0.080 0.000 0.982 114 V HN 0.644 nan 8.190 nan 0.000 0.452 115 I N 5.933 126.587 120.570 0.139 0.000 2.336 115 I HA 0.459 4.628 4.170 -0.000 0.000 0.292 115 I C -0.465 175.672 176.117 0.034 0.000 0.991 115 I CA -0.283 61.053 61.300 0.061 0.000 1.227 115 I CB 1.438 39.427 38.000 -0.017 0.000 1.366 115 I HN 0.407 nan 8.210 nan 0.000 0.466 116 I N 6.788 127.371 120.570 0.023 0.000 2.390 116 I HA 0.274 4.444 4.170 -0.000 0.000 0.283 116 I C -0.170 175.947 176.117 0.000 0.000 1.016 116 I CA -0.581 60.728 61.300 0.016 0.000 1.151 116 I CB 1.609 39.625 38.000 0.026 0.000 1.293 116 I HN 0.530 nan 8.210 nan 0.000 0.458 117 M N 6.893 126.481 119.600 -0.021 0.000 2.249 117 M HA 0.287 4.766 4.480 -0.000 0.000 0.351 117 M C -0.086 176.212 176.300 -0.004 0.000 1.180 117 M CA 0.386 55.669 55.300 -0.028 0.000 1.127 117 M CB 1.337 33.895 32.600 -0.070 0.000 1.546 117 M HN 0.421 nan 8.290 nan 0.000 0.461 118 V N 2.532 122.453 119.914 0.012 0.000 3.539 118 V HA 0.203 4.323 4.120 -0.000 0.000 0.262 118 V C 0.401 176.521 176.094 0.043 0.000 1.381 118 V CA -0.109 62.213 62.300 0.036 0.000 1.060 118 V CB -0.596 31.255 31.823 0.047 0.000 0.842 118 V HN 0.855 nan 8.190 nan 0.000 0.445 119 N N 2.518 121.233 118.700 0.025 0.000 2.407 119 N HA 0.052 4.792 4.740 -0.000 0.000 0.250 119 N C -0.502 175.028 175.510 0.033 0.000 1.236 119 N CA 0.180 53.247 53.050 0.027 0.000 0.879 119 N CB 0.312 38.807 38.487 0.013 0.000 1.088 119 N HN 0.337 nan 8.380 nan 0.000 0.450 120 N N 1.948 120.674 118.700 0.044 0.000 2.492 120 N HA 0.311 5.051 4.740 -0.000 0.000 0.289 120 N C -2.511 173.019 175.510 0.032 0.000 1.133 120 N CA -1.307 51.774 53.050 0.051 0.000 0.961 120 N CB 1.125 39.656 38.487 0.074 0.000 1.186 120 N HN 0.356 nan 8.380 nan 0.000 0.493 121 P HA -0.008 nan 4.420 nan 0.000 0.270 121 P C 1.263 178.572 177.300 0.014 0.000 1.242 121 P CA -0.349 62.768 63.100 0.029 0.000 0.768 121 P CB 0.895 32.608 31.700 0.021 0.000 0.820 122 L N 4.005 125.234 121.223 0.009 0.000 1.976 122 L HA -0.229 4.111 4.340 -0.000 0.000 0.223 122 L C 1.502 178.350 176.870 -0.036 0.000 1.081 122 L CA 2.381 57.208 54.840 -0.023 0.000 0.784 122 L CB -1.072 40.945 42.059 -0.070 0.000 0.896 122 L HN 0.351 nan 8.230 nan 0.000 0.438 123 D N -0.282 120.101 120.400 -0.028 0.000 2.123 123 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 123 D C 2.088 178.435 176.300 0.080 0.000 0.992 123 D CA 1.598 55.624 54.000 0.042 0.000 0.833 123 D CB 0.076 40.918 40.800 0.071 0.000 0.954 123 D HN 0.513 nan 8.370 nan 0.000 0.455 124 A N 1.206 124.057 122.820 0.051 0.000 1.873 124 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 124 A C 2.193 179.808 177.584 0.053 0.000 1.186 124 A CA 1.292 53.361 52.037 0.054 0.000 0.616 124 A CB -0.369 18.640 19.000 0.016 0.000 0.823 124 A HN 0.072 nan 8.150 nan 0.000 0.442 125 M N -0.034 119.570 119.600 0.006 0.000 2.213 125 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 125 M C 2.059 178.312 176.300 -0.079 0.000 1.062 125 M CA 1.851 57.139 55.300 -0.019 0.000 1.105 125 M CB -1.930 30.657 32.600 -0.021 0.000 1.385 125 M HN 0.447 nan 8.290 nan 0.000 0.417 126 T N -0.627 113.834 114.554 -0.154 0.000 2.857 126 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 126 T C 1.696 176.063 174.700 -0.554 0.000 1.048 126 T CA 1.017 62.885 62.100 -0.388 0.000 1.139 126 T CB -0.445 68.105 68.868 -0.530 0.000 0.874 126 T HN 0.313 nan 8.240 nan 0.000 0.455 127 Y N 1.754 121.799 120.300 -0.426 0.000 2.145 127 Y HA -0.092 4.458 4.550 -0.000 0.000 0.286 127 Y C 2.153 178.017 175.900 -0.060 0.000 1.145 127 Y CA 0.912 58.955 58.100 -0.094 0.000 1.148 127 Y CB -0.567 38.000 38.460 0.178 0.000 0.981 127 Y HN 0.090 nan 8.280 nan 0.000 0.507 128 L N 0.636 121.972 121.223 0.188 0.000 2.042 128 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 128 L C 2.421 179.264 176.870 -0.044 0.000 1.076 128 L CA 2.191 57.091 54.840 0.100 0.000 0.749 128 L CB -1.309 40.788 42.059 0.064 0.000 0.893 128 L HN 0.260 nan 8.230 nan 0.000 0.432 129 A N -0.619 122.134 122.820 -0.111 0.000 1.933 129 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 129 A C 2.430 179.894 177.584 -0.201 0.000 1.175 129 A CA 1.785 53.724 52.037 -0.164 0.000 0.628 129 A CB -1.071 17.821 19.000 -0.179 0.000 0.814 129 A HN 0.591 nan 8.150 nan 0.000 0.444 130 A N -0.562 122.134 122.820 -0.206 0.000 1.897 130 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 130 A C 2.017 179.500 177.584 -0.169 0.000 1.181 130 A CA 1.643 53.577 52.037 -0.171 0.000 0.620 130 A CB -0.481 18.443 19.000 -0.126 0.000 0.821 130 A HN 0.633 nan 8.150 nan 0.000 0.443 131 E N -0.254 119.839 120.200 -0.178 0.000 2.077 131 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 131 E C 1.834 178.384 176.600 -0.083 0.000 0.989 131 E CA 1.450 57.778 56.400 -0.122 0.000 0.800 131 E CB -0.058 29.612 29.700 -0.049 0.000 0.746 131 E HN 0.335 nan 8.360 nan 0.000 0.452 132 V N 0.851 120.709 119.914 -0.094 0.000 2.453 132 V HA -0.206 3.913 4.120 -0.000 0.000 0.247 132 V C 2.458 178.472 176.094 -0.134 0.000 1.048 132 V CA 1.773 64.014 62.300 -0.098 0.000 1.049 132 V CB -0.277 31.485 31.823 -0.102 0.000 0.672 132 V HN 0.391 nan 8.190 nan 0.000 0.457 133 S N 0.183 115.755 115.700 -0.212 0.000 2.414 133 S HA 0.119 4.589 4.470 -0.000 0.000 0.227 133 S C 1.869 176.427 174.600 -0.069 0.000 1.022 133 S CA 1.015 59.018 58.200 -0.329 0.000 0.958 133 S CB 0.033 62.747 63.200 -0.809 0.000 0.797 133 S HN 1.186 nan 8.310 nan 0.000 0.493 134 G N 0.490 109.283 108.800 -0.012 0.000 2.162 134 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 134 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 134 G C -0.082 174.948 174.900 0.217 0.000 0.976 134 G CA 0.207 45.352 45.100 0.074 0.000 0.655 134 G HN 0.436 nan 8.290 nan 0.000 0.533 135 F N 1.187 121.103 119.950 -0.058 0.000 2.450 135 F HA 0.447 4.974 4.527 -0.000 0.000 0.339 135 F C -1.198 174.569 175.800 -0.055 0.000 1.146 135 F CA -2.553 55.420 58.000 -0.045 0.000 1.267 135 F CB -0.037 38.943 39.000 -0.033 0.000 1.178 135 F HN -0.128 nan 8.300 nan 0.000 0.585 136 P HA 0.018 nan 4.420 nan 0.000 0.266 136 P C 0.554 177.887 177.300 0.055 0.000 1.195 136 P CA -0.082 63.033 63.100 0.025 0.000 0.768 136 P CB 0.580 32.272 31.700 -0.014 0.000 0.838 137 K N 2.539 122.935 120.400 -0.007 0.000 2.160 137 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 137 K C 1.301 177.965 176.600 0.107 0.000 1.047 137 K CA 1.775 58.069 56.287 0.012 0.000 0.930 137 K CB -0.335 32.085 32.500 -0.133 0.000 0.720 137 K HN 0.516 nan 8.250 nan 0.000 0.450 138 E N 0.205 120.451 120.200 0.077 0.000 2.333 138 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 138 E C 1.327 177.987 176.600 0.099 0.000 1.007 138 E CA 0.758 57.208 56.400 0.084 0.000 0.845 138 E CB -0.086 29.643 29.700 0.050 0.000 0.766 138 E HN 0.210 nan 8.360 nan 0.000 0.507 139 R N 0.311 120.879 120.500 0.114 0.000 2.427 139 R HA 0.211 4.551 4.340 -0.000 0.000 0.262 139 R C -0.597 175.813 176.300 0.183 0.000 0.943 139 R CA 0.028 56.209 56.100 0.136 0.000 1.081 139 R CB 0.890 31.259 30.300 0.116 0.000 1.166 139 R HN -0.042 nan 8.270 nan 0.000 0.534 140 V N 3.416 123.436 119.914 0.176 0.000 2.398 140 V HA 0.374 4.494 4.120 -0.000 0.000 0.282 140 V C -0.118 176.067 176.094 0.150 0.000 1.014 140 V CA -0.795 61.577 62.300 0.120 0.000 0.838 140 V CB 1.272 33.133 31.823 0.064 0.000 1.018 140 V HN 0.146 nan 8.190 nan 0.000 0.432 141 I N 1.180 121.805 120.570 0.092 0.000 3.002 141 I HA 1.063 5.233 4.170 -0.000 0.000 0.310 141 I C 0.211 176.340 176.117 0.020 0.000 1.087 141 I CA -0.915 60.455 61.300 0.116 0.000 1.017 141 I CB 2.598 40.668 38.000 0.117 0.000 1.226 141 I HN 0.543 nan 8.210 nan 0.000 0.443 142 G N 1.815 110.633 108.800 0.030 0.000 2.495 142 G HA2 0.411 4.371 3.960 -0.000 0.000 0.318 142 G HA3 0.411 4.371 3.960 -0.000 0.000 0.318 142 G C -1.455 173.444 174.900 -0.002 0.000 1.257 142 G CA -0.407 44.686 45.100 -0.013 0.000 0.962 142 G HN 0.606 nan 8.290 nan 0.000 0.483 143 Q N 0.790 120.591 119.800 0.001 0.000 2.322 143 Q HA 0.621 4.961 4.340 -0.000 0.000 0.256 143 Q C 0.086 176.097 176.000 0.018 0.000 0.960 143 Q CA 0.053 55.863 55.803 0.011 0.000 0.934 143 Q CB 1.357 30.111 28.738 0.026 0.000 1.200 143 Q HN 0.644 nan 8.270 nan 0.000 0.435 144 A N 3.343 126.156 122.820 -0.012 0.000 1.485 144 A HA 0.216 4.536 4.320 -0.000 0.000 0.211 144 A C 1.347 178.937 177.584 0.009 0.000 1.759 144 A CA 0.686 52.705 52.037 -0.029 0.000 1.385 144 A CB -0.698 18.069 19.000 -0.388 0.000 1.293 144 A HN 0.676 nan 8.150 nan 0.000 0.400 145 G N 0.350 109.105 108.800 -0.075 0.000 2.442 145 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.219 145 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.219 145 G C 1.415 176.299 174.900 -0.025 0.000 1.141 145 G CA 1.787 46.849 45.100 -0.064 0.000 0.763 145 G HN 0.480 nan 8.290 nan 0.000 0.554 146 V N 0.663 120.565 119.914 -0.019 0.000 2.407 146 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 146 V C 2.650 178.730 176.094 -0.022 0.000 1.055 146 V CA 1.656 63.941 62.300 -0.026 0.000 1.049 146 V CB -0.367 31.436 31.823 -0.034 0.000 0.662 146 V HN 0.392 nan 8.190 nan 0.000 0.455 147 L N 0.286 121.514 121.223 0.008 0.000 2.027 147 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 147 L C 2.127 178.996 176.870 -0.001 0.000 1.074 147 L CA 2.070 56.910 54.840 0.001 0.000 0.745 147 L CB -0.953 41.126 42.059 0.034 0.000 0.898 147 L HN 0.265 nan 8.230 nan 0.000 0.433 148 D N 0.163 120.592 120.400 0.049 0.000 2.117 148 D HA -0.163 4.476 4.640 -0.000 0.000 0.197 148 D C 2.149 178.462 176.300 0.023 0.000 0.987 148 D CA 1.573 55.602 54.000 0.048 0.000 0.829 148 D CB -0.133 40.717 40.800 0.082 0.000 0.961 148 D HN 0.535 nan 8.370 nan 0.000 0.460 149 A N 1.020 123.844 122.820 0.007 0.000 1.969 149 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 149 A C 2.304 179.902 177.584 0.023 0.000 1.169 149 A CA 1.867 53.923 52.037 0.032 0.000 0.635 149 A CB -0.448 18.555 19.000 0.004 0.000 0.810 149 A HN 0.235 nan 8.150 nan 0.000 0.445 150 A N -0.131 122.661 122.820 -0.047 0.000 1.930 150 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 150 A C 2.252 179.711 177.584 -0.209 0.000 1.175 150 A CA 1.321 53.292 52.037 -0.110 0.000 0.627 150 A CB -0.401 18.527 19.000 -0.120 0.000 0.815 150 A HN 0.536 nan 8.150 nan 0.000 0.443 151 R N -2.116 118.238 120.500 -0.242 0.000 2.066 151 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 151 R C 2.171 178.007 176.300 -0.773 0.000 1.131 151 R CA 1.613 57.372 56.100 -0.568 0.000 0.955 151 R CB -0.602 29.488 30.300 -0.350 0.000 0.851 151 R HN 0.666 nan 8.270 nan 0.000 0.432 152 Y N 1.980 122.068 120.300 -0.354 0.000 2.128 152 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 152 Y C 2.219 178.028 175.900 -0.151 0.000 1.154 152 Y CA 1.644 59.663 58.100 -0.134 0.000 1.149 152 Y CB -0.127 38.319 38.460 -0.024 0.000 0.976 152 Y HN -0.124 nan 8.280 nan 0.000 0.505 153 R N -0.943 119.463 120.500 -0.157 0.000 2.096 153 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 153 R C 2.170 178.319 176.300 -0.252 0.000 1.127 153 R CA 1.845 57.820 56.100 -0.209 0.000 0.968 153 R CB -0.616 29.627 30.300 -0.095 0.000 0.861 153 R HN 0.307 nan 8.270 nan 0.000 0.440 154 T N 0.808 115.170 114.554 -0.321 0.000 2.737 154 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 154 T C 1.336 175.942 174.700 -0.158 0.000 1.038 154 T CA 1.231 63.165 62.100 -0.276 0.000 1.144 154 T CB -0.210 68.437 68.868 -0.368 0.000 0.866 154 T HN 0.056 nan 8.240 nan 0.000 0.434 155 F N 1.116 120.992 119.950 -0.123 0.000 2.171 155 F HA 0.103 4.630 4.527 -0.000 0.000 0.300 155 F C 2.171 177.866 175.800 -0.175 0.000 1.090 155 F CA -0.250 57.674 58.000 -0.127 0.000 1.293 155 F CB -1.130 37.806 39.000 -0.108 0.000 1.013 155 F HN 0.168 nan 8.300 nan 0.000 0.486 156 I N -0.126 120.372 120.570 -0.120 0.000 2.163 156 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 156 I C 2.659 178.691 176.117 -0.142 0.000 1.081 156 I CA 1.242 62.423 61.300 -0.197 0.000 1.353 156 I CB -0.852 36.930 38.000 -0.362 0.000 1.054 156 I HN 0.080 nan 8.210 nan 0.000 0.407 157 A N 0.458 123.191 122.820 -0.144 0.000 1.908 157 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 157 A C 2.404 179.949 177.584 -0.064 0.000 1.181 157 A CA 1.994 53.961 52.037 -0.118 0.000 0.627 157 A CB -0.683 18.252 19.000 -0.109 0.000 0.818 157 A HN 0.453 nan 8.150 nan 0.000 0.445 158 M N -1.202 118.381 119.600 -0.028 0.000 2.132 158 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 158 M C 2.102 178.404 176.300 0.003 0.000 1.065 158 M CA 2.337 57.640 55.300 0.005 0.000 1.122 158 M CB -0.075 32.557 32.600 0.052 0.000 1.365 158 M HN 0.476 nan 8.290 nan 0.000 0.411 159 E N 0.393 120.593 120.200 0.001 0.000 2.046 159 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 159 E C 1.679 178.286 176.600 0.011 0.000 0.982 159 E CA 1.875 58.276 56.400 0.003 0.000 0.800 159 E CB -0.271 29.428 29.700 -0.001 0.000 0.756 159 E HN 0.509 nan 8.360 nan 0.000 0.449 160 A N -0.295 122.520 122.820 -0.008 0.000 2.066 160 A HA 0.236 4.556 4.320 -0.000 0.000 0.218 160 A C 1.731 179.337 177.584 0.036 0.000 1.157 160 A CA 1.114 53.166 52.037 0.026 0.000 0.670 160 A CB -0.806 18.141 19.000 -0.088 0.000 0.804 160 A HN 0.593 nan 8.150 nan 0.000 0.453 161 G N -1.005 107.795 108.800 0.001 0.000 2.248 161 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.263 161 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.263 161 G C 0.122 175.021 174.900 -0.001 0.000 1.082 161 G CA 0.632 45.736 45.100 0.008 0.000 0.863 161 G HN 1.801 nan 8.290 nan 0.000 0.495 162 V N -3.234 116.655 119.914 -0.041 0.000 3.074 162 V HA 0.924 5.043 4.120 -0.000 0.000 0.314 162 V C 0.786 176.842 176.094 -0.064 0.000 1.117 162 V CA -0.344 61.923 62.300 -0.055 0.000 1.014 162 V CB 1.532 33.283 31.823 -0.120 0.000 1.057 162 V HN 1.344 nan 8.190 nan 0.000 0.438 163 S N 0.505 116.173 115.700 -0.053 0.000 2.549 163 S HA 0.126 4.595 4.470 -0.000 0.000 0.286 163 S C 1.162 175.719 174.600 -0.071 0.000 1.314 163 S CA 0.033 58.203 58.200 -0.050 0.000 1.062 163 S CB 1.018 64.197 63.200 -0.036 0.000 0.865 163 S HN 2.016 nan 8.310 nan 0.000 0.498 164 V N 2.636 122.510 119.914 -0.068 0.000 2.913 164 V HA -0.008 4.112 4.120 -0.000 0.000 0.260 164 V C 1.751 177.801 176.094 -0.074 0.000 1.098 164 V CA 1.689 63.940 62.300 -0.082 0.000 1.121 164 V CB -1.004 30.770 31.823 -0.081 0.000 0.714 164 V HN 0.905 nan 8.190 nan 0.000 0.487 165 E N 0.482 120.647 120.200 -0.059 0.000 2.358 165 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 165 E C 0.976 177.548 176.600 -0.047 0.000 1.010 165 E CA 1.035 57.406 56.400 -0.048 0.000 0.856 165 E CB -0.043 29.636 29.700 -0.035 0.000 0.795 165 E HN 0.680 nan 8.360 nan 0.000 0.504 166 D N 0.320 120.685 120.400 -0.058 0.000 2.363 166 D HA 0.052 4.692 4.640 -0.000 0.000 0.214 166 D C -0.279 175.971 176.300 -0.082 0.000 1.093 166 D CA 0.183 54.148 54.000 -0.059 0.000 0.837 166 D CB 0.936 41.700 40.800 -0.059 0.000 0.948 166 D HN -0.086 nan 8.370 nan 0.000 0.507 167 V N 1.446 121.307 119.914 -0.089 0.000 2.398 167 V HA 0.293 4.413 4.120 -0.000 0.000 0.286 167 V C 0.064 176.131 176.094 -0.045 0.000 1.026 167 V CA -0.599 61.644 62.300 -0.096 0.000 0.868 167 V CB 1.995 33.737 31.823 -0.135 0.000 0.982 167 V HN -0.113 nan 8.190 nan 0.000 0.443 168 Q N 2.534 122.329 119.800 -0.008 0.000 2.387 168 Q HA 0.892 5.232 4.340 -0.000 0.000 0.273 168 Q C -0.777 175.278 176.000 0.092 0.000 1.089 168 Q CA -0.791 55.030 55.803 0.030 0.000 0.824 168 Q CB 2.901 31.658 28.738 0.032 0.000 1.367 168 Q HN 0.908 nan 8.270 nan 0.000 0.443 169 A N 1.663 124.546 122.820 0.106 0.000 2.566 169 A HA 0.708 5.028 4.320 -0.000 0.000 0.297 169 A C -1.787 175.837 177.584 0.066 0.000 1.059 169 A CA -0.539 51.589 52.037 0.151 0.000 0.691 169 A CB 1.777 20.966 19.000 0.314 0.000 1.282 169 A HN 0.608 nan 8.150 nan 0.000 0.401 170 M N 1.948 121.578 119.600 0.051 0.000 2.465 170 M HA 0.855 5.335 4.480 -0.000 0.000 0.316 170 M C -1.629 174.640 176.300 -0.052 0.000 1.121 170 M CA -1.041 54.251 55.300 -0.013 0.000 0.934 170 M CB 1.312 33.886 32.600 -0.043 0.000 1.692 170 M HN 0.999 nan 8.290 nan 0.000 0.444 171 L N 1.728 122.896 121.223 -0.092 0.000 2.630 171 L HA 0.856 5.195 4.340 -0.000 0.000 0.258 171 L C -1.202 175.588 176.870 -0.133 0.000 1.072 171 L CA -0.829 53.942 54.840 -0.114 0.000 0.885 171 L CB 1.392 43.360 42.059 -0.153 0.000 1.502 171 L HN 0.809 nan 8.230 nan 0.000 0.406 172 M N -0.935 118.576 119.600 -0.148 0.000 2.846 172 M HA 0.823 5.303 4.480 -0.000 0.000 0.282 172 M C 0.498 176.616 176.300 -0.303 0.000 1.266 172 M CA -0.157 55.018 55.300 -0.208 0.000 0.766 172 M CB 1.965 34.465 32.600 -0.166 0.000 1.739 172 M HN 1.193 nan 8.290 nan 0.000 0.442 173 G N -0.077 108.344 108.800 -0.631 0.000 2.553 173 G HA2 0.003 3.963 3.960 -0.000 0.000 0.242 173 G HA3 0.003 3.963 3.960 -0.000 0.000 0.242 173 G C -0.244 174.270 174.900 -0.644 0.000 1.277 173 G CA -0.348 44.213 45.100 -0.898 0.000 0.910 173 G HN 1.194 nan 8.290 nan 0.000 0.576 174 G N -2.284 106.256 108.800 -0.434 0.000 3.039 174 G HA2 0.648 4.608 3.960 -0.000 0.000 0.159 174 G HA3 0.648 4.608 3.960 -0.000 0.000 0.159 174 G C -0.303 174.435 174.900 -0.269 0.000 1.284 174 G CA 0.014 44.877 45.100 -0.395 0.000 0.996 174 G HN 0.856 nan 8.290 nan 0.000 0.592 175 H N -0.670 118.358 119.070 -0.070 0.000 2.509 175 H HA 0.495 5.051 4.556 -0.000 0.000 0.359 175 H C 1.386 176.701 175.328 -0.023 0.000 1.253 175 H CA 0.271 56.295 56.048 -0.038 0.000 1.373 175 H CB 0.612 30.361 29.762 -0.021 0.000 1.555 175 H HN 1.008 nan 8.280 nan 0.000 0.586 176 G N 1.134 110.019 108.800 0.140 0.000 2.672 176 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.324 176 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.324 176 G C 0.872 175.801 174.900 0.049 0.000 1.286 176 G CA 0.819 45.965 45.100 0.076 0.000 1.004 176 G HN 0.683 nan 8.290 nan 0.000 0.548 177 D N 1.331 121.755 120.400 0.040 0.000 2.264 177 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 177 D C 2.218 178.534 176.300 0.027 0.000 0.966 177 D CA 1.408 55.426 54.000 0.031 0.000 0.864 177 D CB -0.128 40.689 40.800 0.029 0.000 0.933 177 D HN 0.745 nan 8.370 nan 0.000 0.499 178 E N -0.050 120.162 120.200 0.019 0.000 2.481 178 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 178 E C 0.990 177.567 176.600 -0.039 0.000 1.047 178 E CA -0.256 56.146 56.400 0.003 0.000 0.867 178 E CB 0.315 30.002 29.700 -0.022 0.000 0.858 178 E HN 0.256 nan 8.360 nan 0.000 0.513 179 M N 1.641 121.223 119.600 -0.030 0.000 2.243 179 M HA 0.077 4.557 4.480 -0.000 0.000 0.341 179 M C -0.744 175.534 176.300 -0.037 0.000 1.130 179 M CA 0.199 55.465 55.300 -0.055 0.000 1.162 179 M CB 0.820 33.411 32.600 -0.016 0.000 1.497 179 M HN -0.234 nan 8.290 nan 0.000 0.456 180 V N 7.382 127.258 119.914 -0.064 0.000 2.289 180 V HA 0.362 4.482 4.120 -0.000 0.000 0.272 180 V C -2.134 173.926 176.094 -0.057 0.000 1.026 180 V CA -1.369 60.912 62.300 -0.033 0.000 0.807 180 V CB 0.635 32.452 31.823 -0.011 0.000 1.044 180 V HN 0.731 nan 8.190 nan 0.000 0.443 181 P HA 0.289 nan 4.420 nan 0.000 0.275 181 P C -0.661 176.599 177.300 -0.067 0.000 1.227 181 P CA -0.093 62.941 63.100 -0.111 0.000 0.781 181 P CB 1.539 33.185 31.700 -0.090 0.000 0.906 182 L N 4.425 125.593 121.223 -0.093 0.000 2.551 182 L HA 0.251 4.591 4.340 -0.000 0.000 0.248 182 L C -1.739 175.143 176.870 0.020 0.000 1.509 182 L CA -1.649 53.218 54.840 0.046 0.000 0.842 182 L CB 1.547 43.744 42.059 0.230 0.000 1.087 182 L HN 0.124 nan 8.230 nan 0.000 0.512 183 P HA -0.209 nan 4.420 nan 0.000 0.217 183 P C 1.608 178.933 177.300 0.042 0.000 1.151 183 P CA 1.242 64.387 63.100 0.076 0.000 0.849 183 P CB 0.135 31.897 31.700 0.103 0.000 0.787 184 R N -1.042 119.413 120.500 -0.075 0.000 2.159 184 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 184 R C 0.506 176.596 176.300 -0.350 0.000 1.131 184 R CA 1.145 57.090 56.100 -0.258 0.000 0.982 184 R CB -0.521 29.513 30.300 -0.443 0.000 0.868 184 R HN 0.126 nan 8.270 nan 0.000 0.453 185 F N 0.754 120.724 119.950 0.033 0.000 2.987 185 F HA 0.246 4.773 4.527 -0.000 0.000 0.302 185 F C -0.275 175.554 175.800 0.048 0.000 1.221 185 F CA -0.411 57.608 58.000 0.032 0.000 1.307 185 F CB 0.649 39.657 39.000 0.013 0.000 1.108 185 F HN -0.078 nan 8.300 nan 0.000 0.521 186 S N -0.806 115.009 115.700 0.192 0.000 2.548 186 S HA 0.883 5.353 4.470 -0.000 0.000 0.276 186 S C -0.422 174.259 174.600 0.136 0.000 1.129 186 S CA -0.557 57.768 58.200 0.208 0.000 0.931 186 S CB 2.304 65.733 63.200 0.381 0.000 1.068 186 S HN 0.155 nan 8.310 nan 0.000 0.480 187 T N -0.624 113.986 114.554 0.093 0.000 2.843 187 T HA 0.710 5.060 4.350 -0.000 0.000 0.302 187 T C -0.934 173.751 174.700 -0.025 0.000 1.232 187 T CA -0.902 61.229 62.100 0.052 0.000 1.009 187 T CB 1.015 69.927 68.868 0.072 0.000 1.254 187 T HN 0.686 nan 8.240 nan 0.000 0.504 188 I N 1.911 122.439 120.570 -0.070 0.000 2.390 188 I HA 0.366 4.536 4.170 -0.000 0.000 0.283 188 I C 0.234 176.331 176.117 -0.034 0.000 1.016 188 I CA -0.687 60.503 61.300 -0.183 0.000 1.151 188 I CB 1.436 39.061 38.000 -0.626 0.000 1.293 188 I HN 0.950 nan 8.210 nan 0.000 0.458 189 S N 4.704 120.394 115.700 -0.016 0.000 3.614 189 S HA -0.216 4.254 4.470 -0.000 0.000 0.360 189 S C 1.248 175.880 174.600 0.053 0.000 1.023 189 S CA 0.936 59.151 58.200 0.024 0.000 1.114 189 S CB -1.036 62.187 63.200 0.039 0.000 0.907 189 S HN 1.296 nan 8.310 nan 0.000 0.470 190 G N -0.666 108.165 108.800 0.052 0.000 2.199 190 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 190 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 190 G C 0.054 175.006 174.900 0.087 0.000 0.982 190 G CA 0.240 45.378 45.100 0.064 0.000 0.632 190 G HN 0.756 nan 8.290 nan 0.000 0.529 191 I N 2.235 122.881 120.570 0.126 0.000 2.353 191 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 191 I C -2.034 174.205 176.117 0.203 0.000 0.992 191 I CA -2.508 58.902 61.300 0.184 0.000 1.268 191 I CB 1.599 39.788 38.000 0.315 0.000 1.387 191 I HN -0.171 nan 8.210 nan 0.000 0.478 192 P HA -0.091 nan 4.420 nan 0.000 0.264 192 P C 1.055 178.488 177.300 0.223 0.000 1.183 192 P CA -0.050 63.130 63.100 0.133 0.000 0.763 192 P CB 0.539 32.284 31.700 0.076 0.000 0.807 193 V N 1.348 121.363 119.914 0.168 0.000 2.759 193 V HA -0.201 3.919 4.120 -0.000 0.000 0.256 193 V C 1.676 177.906 176.094 0.227 0.000 1.080 193 V CA 2.012 64.423 62.300 0.185 0.000 1.101 193 V CB -1.764 30.102 31.823 0.072 0.000 0.698 193 V HN 0.562 nan 8.190 nan 0.000 0.477 194 S N -0.162 115.630 115.700 0.153 0.000 2.500 194 S HA -0.089 4.381 4.470 -0.000 0.000 0.239 194 S C 1.639 176.294 174.600 0.093 0.000 0.989 194 S CA 1.126 59.389 58.200 0.105 0.000 0.951 194 S CB -0.460 62.776 63.200 0.059 0.000 0.759 194 S HN 0.698 nan 8.310 nan 0.000 0.523 195 E N 0.170 120.446 120.200 0.127 0.000 2.385 195 E HA 0.186 4.536 4.350 -0.000 0.000 0.194 195 E C 0.678 177.200 176.600 -0.129 0.000 1.013 195 E CA 0.417 56.802 56.400 -0.025 0.000 0.866 195 E CB -0.109 29.528 29.700 -0.105 0.000 0.832 195 E HN 0.691 nan 8.360 nan 0.000 0.500 196 F N -0.226 119.724 119.950 -0.001 0.000 2.602 196 F HA 0.283 4.810 4.527 -0.000 0.000 0.284 196 F C 1.097 176.894 175.800 -0.005 0.000 1.111 196 F CA 0.137 58.134 58.000 -0.004 0.000 1.405 196 F CB 0.715 39.711 39.000 -0.008 0.000 1.121 196 F HN -0.211 nan 8.300 nan 0.000 0.603 197 I N 0.109 120.795 120.570 0.194 0.000 2.436 197 I HA 0.494 4.663 4.170 -0.000 0.000 0.289 197 I C 0.043 176.202 176.117 0.069 0.000 1.010 197 I CA -1.278 60.085 61.300 0.105 0.000 1.098 197 I CB 1.502 39.551 38.000 0.081 0.000 1.266 197 I HN -0.113 nan 8.210 nan 0.000 0.434 198 A N 7.512 130.359 122.820 0.045 0.000 2.507 198 A HA 0.247 4.567 4.320 -0.000 0.000 0.235 198 A C -1.677 175.927 177.584 0.034 0.000 1.070 198 A CA -0.622 51.433 52.037 0.031 0.000 0.768 198 A CB -0.319 18.693 19.000 0.020 0.000 1.011 198 A HN 0.603 nan 8.150 nan 0.000 0.502 199 P HA -0.167 nan 4.420 nan 0.000 0.216 199 P C 0.711 178.029 177.300 0.029 0.000 1.153 199 P CA 1.578 64.696 63.100 0.030 0.000 0.858 199 P CB 0.118 31.831 31.700 0.021 0.000 0.789 200 D N -1.276 119.136 120.400 0.021 0.000 2.117 200 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 200 D C 2.009 178.319 176.300 0.016 0.000 0.982 200 D CA 0.962 54.971 54.000 0.016 0.000 0.828 200 D CB -0.166 40.640 40.800 0.009 0.000 0.967 200 D HN 0.070 nan 8.370 nan 0.000 0.464 201 R N 0.477 120.987 120.500 0.017 0.000 2.090 201 R HA -0.033 4.306 4.340 -0.000 0.000 0.228 201 R C 2.295 178.609 176.300 0.024 0.000 1.110 201 R CA 0.126 56.233 56.100 0.012 0.000 0.973 201 R CB -1.066 29.241 30.300 0.012 0.000 0.869 201 R HN 0.215 nan 8.270 nan 0.000 0.440 202 L N 1.041 122.290 121.223 0.043 0.000 2.083 202 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 202 L C 2.171 179.093 176.870 0.087 0.000 1.083 202 L CA 1.834 56.718 54.840 0.073 0.000 0.752 202 L CB -0.741 41.369 42.059 0.086 0.000 0.899 202 L HN 0.161 nan 8.230 nan 0.000 0.433 203 A N -1.251 121.605 122.820 0.060 0.000 1.933 203 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 203 A C 2.185 179.795 177.584 0.044 0.000 1.175 203 A CA 1.791 53.860 52.037 0.053 0.000 0.628 203 A CB -0.520 18.500 19.000 0.034 0.000 0.814 203 A HN 0.633 nan 8.150 nan 0.000 0.444 204 Q N -0.561 119.252 119.800 0.023 0.000 2.084 204 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 204 Q C 1.979 177.972 176.000 -0.013 0.000 0.978 204 Q CA 1.473 57.273 55.803 -0.006 0.000 0.844 204 Q CB -0.288 28.433 28.738 -0.028 0.000 0.898 204 Q HN 0.738 nan 8.270 nan 0.000 0.426 205 I N -0.156 120.425 120.570 0.019 0.000 2.315 205 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 205 I C 2.087 178.319 176.117 0.192 0.000 1.117 205 I CA 0.723 62.056 61.300 0.055 0.000 1.404 205 I CB -0.139 37.912 38.000 0.084 0.000 1.071 205 I HN 0.059 nan 8.210 nan 0.000 0.419 206 V N 0.621 120.656 119.914 0.202 0.000 2.358 206 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 206 V C 2.498 178.670 176.094 0.129 0.000 1.047 206 V CA 1.962 64.385 62.300 0.205 0.000 1.035 206 V CB -0.518 31.386 31.823 0.134 0.000 0.658 206 V HN 0.385 nan 8.190 nan 0.000 0.452 207 E N 0.634 120.879 120.200 0.075 0.000 2.051 207 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 207 E C 2.364 178.986 176.600 0.036 0.000 0.991 207 E CA 1.555 57.981 56.400 0.042 0.000 0.799 207 E CB -0.356 29.352 29.700 0.014 0.000 0.748 207 E HN 0.435 nan 8.360 nan 0.000 0.449 208 R N -0.668 119.829 120.500 -0.004 0.000 2.120 208 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 208 R C 1.933 178.310 176.300 0.129 0.000 1.123 208 R CA 1.811 57.869 56.100 -0.069 0.000 0.975 208 R CB -0.318 29.746 30.300 -0.393 0.000 0.866 208 R HN 0.205 nan 8.270 nan 0.000 0.446 209 T N 0.251 114.968 114.554 0.272 0.000 2.777 209 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 209 T C 1.733 176.545 174.700 0.186 0.000 1.040 209 T CA 1.179 63.492 62.100 0.354 0.000 1.141 209 T CB -0.129 68.954 68.868 0.358 0.000 0.868 209 T HN 0.340 nan 8.240 nan 0.000 0.444 210 R N 1.054 121.629 120.500 0.124 0.000 2.091 210 R HA -0.016 4.324 4.340 -0.000 0.000 0.238 210 R C 1.909 178.252 176.300 0.071 0.000 1.136 210 R CA 1.176 57.325 56.100 0.082 0.000 0.959 210 R CB -0.085 30.249 30.300 0.058 0.000 0.856 210 R HN 0.339 nan 8.270 nan 0.000 0.437 211 K N -0.426 120.014 120.400 0.066 0.000 2.387 211 K HA 0.115 4.435 4.320 -0.000 0.000 0.198 211 K C 1.634 178.268 176.600 0.056 0.000 1.022 211 K CA 0.201 56.516 56.287 0.045 0.000 1.128 211 K CB 0.832 33.347 32.500 0.025 0.000 0.853 211 K HN 0.211 nan 8.250 nan 0.000 0.523 212 G N 1.547 110.409 108.800 0.102 0.000 2.469 212 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 212 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 212 G C 1.430 176.366 174.900 0.060 0.000 1.150 212 G CA 1.184 46.367 45.100 0.138 0.000 0.763 212 G HN 0.426 nan 8.290 nan 0.000 0.561 213 G N 0.596 109.398 108.800 0.003 0.000 2.402 213 G HA2 0.102 4.062 3.960 -0.000 0.000 0.216 213 G HA3 0.102 4.062 3.960 -0.000 0.000 0.216 213 G C 1.766 176.656 174.900 -0.017 0.000 1.162 213 G CA 1.281 46.356 45.100 -0.041 0.000 0.777 213 G HN 0.601 nan 8.290 nan 0.000 0.539 214 G N 0.335 109.133 108.800 -0.003 0.000 2.422 214 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 214 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 214 G C 1.482 176.385 174.900 0.005 0.000 1.140 214 G CA 1.086 46.186 45.100 0.000 0.000 0.775 214 G HN 0.546 nan 8.290 nan 0.000 0.545 215 E N 0.108 120.317 120.200 0.015 0.000 2.110 215 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 215 E C 2.323 178.931 176.600 0.014 0.000 0.988 215 E CA 0.778 57.188 56.400 0.016 0.000 0.804 215 E CB -0.075 29.643 29.700 0.030 0.000 0.745 215 E HN 0.334 nan 8.360 nan 0.000 0.458 216 I N 0.773 121.351 120.570 0.014 0.000 2.286 216 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 216 I C 2.499 178.613 176.117 -0.005 0.000 1.104 216 I CA 0.653 61.955 61.300 0.004 0.000 1.397 216 I CB -1.105 36.891 38.000 -0.008 0.000 1.072 216 I HN 0.103 nan 8.210 nan 0.000 0.417 217 V N 1.784 121.694 119.914 -0.008 0.000 2.287 217 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 217 V C 2.207 178.297 176.094 -0.007 0.000 1.053 217 V CA 1.791 64.084 62.300 -0.010 0.000 1.027 217 V CB -0.850 30.967 31.823 -0.010 0.000 0.646 217 V HN 0.439 nan 8.190 nan 0.000 0.447 218 N N -0.152 118.546 118.700 -0.003 0.000 2.364 218 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 218 N C 1.650 177.159 175.510 -0.001 0.000 1.022 218 N CA 1.123 54.172 53.050 -0.002 0.000 0.883 218 N CB -0.140 38.346 38.487 -0.001 0.000 0.965 218 N HN 0.439 nan 8.380 nan 0.000 0.438 219 L N -0.039 121.183 121.223 -0.000 0.000 2.168 219 L HA 0.099 4.439 4.340 -0.000 0.000 0.203 219 L C 1.990 178.861 176.870 0.002 0.000 1.078 219 L CA 0.407 55.248 54.840 0.002 0.000 0.780 219 L CB -0.163 41.900 42.059 0.005 0.000 0.939 219 L HN 0.036 nan 8.230 nan 0.000 0.451 220 L N -0.955 120.266 121.223 -0.003 0.000 2.313 220 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 220 L C 1.527 178.391 176.870 -0.010 0.000 1.119 220 L CA 0.242 55.078 54.840 -0.008 0.000 0.809 220 L CB -0.176 41.870 42.059 -0.022 0.000 0.933 220 L HN 0.240 nan 8.230 nan 0.000 0.449 221 K N -1.193 119.202 120.400 -0.008 0.000 8.623 221 K HA -0.266 4.054 4.320 -0.000 0.000 0.494 221 K C 1.130 177.725 176.600 -0.009 0.000 0.366 221 K CA 2.427 58.711 56.287 -0.005 0.000 1.954 221 K CB -1.920 30.580 32.500 -0.000 0.000 0.699 221 K HN 0.483 nan 8.250 nan 0.000 0.968 222 T N -0.517 114.029 114.554 -0.013 0.000 3.278 222 T HA 0.606 4.956 4.350 -0.000 0.000 0.246 222 T C 0.283 174.958 174.700 -0.042 0.000 1.281 222 T CA 0.331 62.422 62.100 -0.015 0.000 1.281 222 T CB 0.810 69.678 68.868 -0.001 0.000 1.064 222 T HN 0.764 nan 8.240 nan 0.000 0.628 223 G N 0.692 109.458 108.800 -0.056 0.000 2.358 223 G HA2 0.461 4.421 3.960 -0.000 0.000 0.301 223 G HA3 0.461 4.421 3.960 -0.000 0.000 0.301 223 G C -0.888 173.967 174.900 -0.075 0.000 1.539 223 G CA -0.394 44.641 45.100 -0.108 0.000 0.893 223 G HN 0.748 nan 8.290 nan 0.000 0.636 224 S N -0.357 115.302 115.700 -0.068 0.000 2.747 224 S HA 0.900 5.369 4.470 -0.000 0.000 0.300 224 S C 0.676 175.293 174.600 0.028 0.000 1.121 224 S CA 0.002 58.190 58.200 -0.021 0.000 0.995 224 S CB 1.616 64.811 63.200 -0.008 0.000 1.113 224 S HN 2.262 nan 8.310 nan 0.000 0.547 225 A N 0.365 123.191 122.820 0.010 0.000 2.466 225 A HA 0.517 4.836 4.320 -0.000 0.000 0.238 225 A C 0.111 177.744 177.584 0.082 0.000 1.074 225 A CA 0.036 52.061 52.037 -0.019 0.000 0.774 225 A CB -0.587 18.386 19.000 -0.046 0.000 1.015 225 A HN 1.492 nan 8.150 nan 0.000 0.498 226 Y N -2.188 118.049 120.300 -0.103 0.000 2.449 226 Y HA 0.226 4.775 4.550 -0.000 0.000 0.283 226 Y C 1.251 177.137 175.900 -0.023 0.000 1.079 226 Y CA -0.181 57.867 58.100 -0.088 0.000 1.099 226 Y CB -0.405 37.980 38.460 -0.125 0.000 1.354 226 Y HN 0.435 nan 8.280 nan 0.000 0.569 227 Y N 1.917 122.111 120.300 -0.176 0.000 2.114 227 Y HA -0.018 4.532 4.550 -0.000 0.000 0.284 227 Y C 2.836 178.851 175.900 0.192 0.000 1.143 227 Y CA 2.037 60.186 58.100 0.082 0.000 1.135 227 Y CB -0.900 37.525 38.460 -0.057 0.000 0.980 227 Y HN 0.303 nan 8.280 nan 0.000 0.499 228 A N -0.097 122.832 122.820 0.181 0.000 1.873 228 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 228 A C -0.104 177.494 177.584 0.023 0.000 1.186 228 A CA 1.374 53.442 52.037 0.051 0.000 0.616 228 A CB -1.804 17.189 19.000 -0.010 0.000 0.823 228 A HN 0.281 nan 8.150 nan 0.000 0.442 229 P HA -0.119 nan 4.420 nan 0.000 0.216 229 P C 1.671 179.016 177.300 0.075 0.000 1.150 229 P CA 1.925 65.053 63.100 0.048 0.000 0.837 229 P CB -0.045 31.690 31.700 0.059 0.000 0.786 230 A N -0.198 122.718 122.820 0.161 0.000 1.929 230 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 230 A C 2.289 179.917 177.584 0.073 0.000 1.176 230 A CA 1.728 53.903 52.037 0.230 0.000 0.628 230 A CB -1.521 17.744 19.000 0.441 0.000 0.816 230 A HN 0.170 nan 8.150 nan 0.000 0.444 231 A N 0.069 122.780 122.820 -0.182 0.000 1.902 231 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 231 A C 2.492 179.858 177.584 -0.364 0.000 1.181 231 A CA 2.104 53.686 52.037 -0.758 0.000 0.623 231 A CB -0.996 17.470 19.000 -0.891 0.000 0.818 231 A HN 1.016 nan 8.150 nan 0.000 0.443 232 A N -1.065 121.642 122.820 -0.188 0.000 1.902 232 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 232 A C 2.311 179.853 177.584 -0.070 0.000 1.181 232 A CA 2.298 54.267 52.037 -0.113 0.000 0.623 232 A CB -1.243 17.724 19.000 -0.056 0.000 0.818 232 A HN 0.430 nan 8.150 nan 0.000 0.443 233 T N 0.237 114.772 114.554 -0.032 0.000 2.777 233 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 233 T C 2.223 176.920 174.700 -0.005 0.000 1.040 233 T CA 1.486 63.588 62.100 0.003 0.000 1.141 233 T CB -0.423 68.470 68.868 0.042 0.000 0.868 233 T HN 0.586 nan 8.240 nan 0.000 0.444 234 A N 1.147 123.955 122.820 -0.021 0.000 1.933 234 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 234 A C 2.256 179.813 177.584 -0.045 0.000 1.175 234 A CA 1.742 53.773 52.037 -0.010 0.000 0.628 234 A CB -0.710 18.294 19.000 0.007 0.000 0.814 234 A HN 0.539 nan 8.150 nan 0.000 0.444 235 Q N -1.020 118.723 119.800 -0.096 0.000 2.124 235 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 235 Q C 2.064 178.038 176.000 -0.043 0.000 0.977 235 Q CA 1.649 57.402 55.803 -0.084 0.000 0.850 235 Q CB -0.166 28.504 28.738 -0.114 0.000 0.901 235 Q HN 0.737 nan 8.270 nan 0.000 0.429 236 M N -0.853 118.728 119.600 -0.031 0.000 2.175 236 M HA -0.149 4.330 4.480 -0.000 0.000 0.264 236 M C 2.114 178.415 176.300 0.002 0.000 1.063 236 M CA 0.883 56.178 55.300 -0.010 0.000 1.119 236 M CB 0.050 32.649 32.600 -0.001 0.000 1.377 236 M HN 0.080 nan 8.290 nan 0.000 0.415 237 V N 0.522 120.440 119.914 0.006 0.000 2.343 237 V HA -0.274 3.845 4.120 -0.000 0.000 0.247 237 V C 2.260 178.362 176.094 0.012 0.000 1.051 237 V CA 2.152 64.461 62.300 0.016 0.000 1.036 237 V CB -0.767 31.070 31.823 0.024 0.000 0.654 237 V HN 0.542 nan 8.190 nan 0.000 0.451 238 E N 0.303 120.506 120.200 0.004 0.000 2.110 238 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 238 E C 2.228 178.830 176.600 0.003 0.000 0.988 238 E CA 1.312 57.714 56.400 0.003 0.000 0.804 238 E CB -0.198 29.499 29.700 -0.005 0.000 0.745 238 E HN 0.561 nan 8.360 nan 0.000 0.458 239 A N 0.571 123.391 122.820 -0.001 0.000 1.908 239 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 239 A C 2.374 179.963 177.584 0.007 0.000 1.181 239 A CA 1.626 53.663 52.037 0.001 0.000 0.627 239 A CB -0.610 18.389 19.000 -0.002 0.000 0.818 239 A HN 0.235 nan 8.150 nan 0.000 0.445 240 V N -0.003 119.919 119.914 0.012 0.000 2.323 240 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 240 V C 2.538 178.641 176.094 0.014 0.000 1.041 240 V CA 1.724 64.034 62.300 0.016 0.000 1.025 240 V CB -0.747 31.090 31.823 0.023 0.000 0.656 240 V HN 0.557 nan 8.190 nan 0.000 0.451 241 L N -0.412 120.820 121.223 0.015 0.000 2.083 241 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 241 L C 2.264 179.141 176.870 0.013 0.000 1.083 241 L CA 1.655 56.504 54.840 0.015 0.000 0.752 241 L CB -0.508 41.561 42.059 0.017 0.000 0.899 241 L HN 0.296 nan 8.230 nan 0.000 0.433 242 K N -0.752 119.655 120.400 0.011 0.000 2.374 242 K HA -0.008 4.312 4.320 -0.000 0.000 0.196 242 K C -0.092 176.512 176.600 0.008 0.000 1.023 242 K CA -0.016 56.277 56.287 0.010 0.000 1.103 242 K CB 0.253 32.758 32.500 0.009 0.000 0.848 242 K HN 0.018 nan 8.250 nan 0.000 0.528 243 D N 1.759 122.163 120.400 0.008 0.000 2.697 243 D HA -0.168 4.471 4.640 -0.000 0.000 0.238 243 D C 0.132 176.435 176.300 0.005 0.000 1.152 243 D CA 0.757 54.761 54.000 0.007 0.000 0.666 243 D CB -0.759 40.044 40.800 0.006 0.000 1.037 243 D HN 0.194 nan 8.370 nan 0.000 0.423 244 K N 0.600 121.002 120.400 0.004 0.000 2.432 244 K HA -0.036 4.284 4.320 -0.000 0.000 0.196 244 K C 0.599 177.200 176.600 0.002 0.000 1.038 244 K CA 0.333 56.621 56.287 0.002 0.000 0.986 244 K CB 0.230 32.729 32.500 -0.001 0.000 0.782 244 K HN 0.136 nan 8.250 nan 0.000 0.485 245 K N 1.381 121.783 120.400 0.003 0.000 3.244 245 K HA -0.154 4.166 4.320 -0.000 0.000 0.270 245 K C -0.882 175.718 176.600 0.001 0.000 1.016 245 K CA 0.604 56.892 56.287 0.003 0.000 0.754 245 K CB -1.413 31.089 32.500 0.003 0.000 1.326 245 K HN 0.151 nan 8.250 nan 0.000 0.465 246 R N -0.069 120.430 120.500 -0.001 0.000 2.594 246 R HA 0.293 4.633 4.340 -0.000 0.000 0.272 246 R C 0.494 176.792 176.300 -0.004 0.000 1.074 246 R CA -0.567 55.530 56.100 -0.005 0.000 1.105 246 R CB 0.627 30.922 30.300 -0.010 0.000 1.008 246 R HN 0.015 nan 8.270 nan 0.000 0.472 247 V N 5.613 125.523 119.914 -0.006 0.000 2.333 247 V HA 0.400 4.520 4.120 -0.000 0.000 0.274 247 V C 0.327 176.413 176.094 -0.013 0.000 1.028 247 V CA -0.222 62.073 62.300 -0.008 0.000 0.851 247 V CB 0.518 32.337 31.823 -0.007 0.000 1.000 247 V HN 0.701 nan 8.190 nan 0.000 0.456 248 M N 5.204 124.795 119.600 -0.014 0.000 2.644 248 M HA 0.702 5.182 4.480 -0.000 0.000 0.273 248 M C -3.185 173.100 176.300 -0.025 0.000 1.253 248 M CA -1.977 53.311 55.300 -0.021 0.000 0.852 248 M CB 2.828 35.416 32.600 -0.020 0.000 1.708 248 M HN 0.155 nan 8.290 nan 0.000 0.471 249 P HA 0.366 nan 4.420 nan 0.000 0.293 249 P C -1.153 176.120 177.300 -0.045 0.000 1.313 249 P CA -0.287 62.782 63.100 -0.052 0.000 0.787 249 P CB 1.255 32.908 31.700 -0.077 0.000 0.910 250 V N 0.564 120.461 119.914 -0.027 0.000 3.114 250 V HA 0.858 4.978 4.120 -0.000 0.000 0.308 250 V C -0.547 175.557 176.094 0.017 0.000 1.168 250 V CA -1.570 60.726 62.300 -0.007 0.000 1.015 250 V CB 1.764 33.602 31.823 0.025 0.000 1.050 250 V HN 0.534 nan 8.190 nan 0.000 0.433 251 A N 2.361 125.204 122.820 0.039 0.000 2.438 251 A HA 0.844 5.163 4.320 -0.000 0.000 0.280 251 A C 0.437 178.216 177.584 0.324 0.000 1.160 251 A CA 0.450 52.567 52.037 0.133 0.000 0.821 251 A CB -0.620 18.442 19.000 0.103 0.000 1.101 251 A HN 2.323 nan 8.150 nan 0.000 0.515 252 A N 2.413 125.401 122.820 0.280 0.000 2.423 252 A HA 0.632 4.952 4.320 -0.000 0.000 0.304 252 A C -0.978 176.476 177.584 -0.216 0.000 1.104 252 A CA -0.580 51.562 52.037 0.174 0.000 0.757 252 A CB 0.699 19.758 19.000 0.100 0.000 1.313 252 A HN 0.979 nan 8.150 nan 0.000 0.423 253 Y N 1.648 121.498 120.300 -0.750 0.000 2.436 253 Y HA 0.502 5.052 4.550 -0.000 0.000 0.336 253 Y C -0.414 175.307 175.900 -0.297 0.000 1.049 253 Y CA -0.122 57.469 58.100 -0.849 0.000 1.294 253 Y CB 0.232 38.207 38.460 -0.809 0.000 1.179 253 Y HN 0.497 nan 8.280 nan 0.000 0.520 254 L N 5.613 126.453 121.223 -0.638 0.000 2.325 254 L HA 0.423 4.763 4.340 -0.000 0.000 0.279 254 L C 0.445 177.002 176.870 -0.521 0.000 1.054 254 L CA -0.565 54.035 54.840 -0.400 0.000 0.804 254 L CB 1.548 43.485 42.059 -0.204 0.000 1.200 254 L HN 0.723 nan 8.230 nan 0.000 0.436 255 T N -2.379 112.018 114.554 -0.262 0.000 3.533 255 T HA 0.495 4.845 4.350 -0.000 0.000 0.275 255 T C 0.653 175.287 174.700 -0.111 0.000 1.000 255 T CA 0.115 62.109 62.100 -0.177 0.000 1.015 255 T CB 0.644 69.469 68.868 -0.071 0.000 1.153 255 T HN 0.983 nan 8.240 nan 0.000 0.504 256 G N 0.992 109.721 108.800 -0.118 0.000 2.480 256 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.193 256 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.193 256 G C -0.082 174.759 174.900 -0.098 0.000 1.004 256 G CA -0.760 44.284 45.100 -0.092 0.000 0.696 256 G HN 0.600 nan 8.290 nan 0.000 0.478 257 Q N -0.272 119.467 119.800 -0.102 0.000 2.315 257 Q HA 0.479 4.819 4.340 -0.000 0.000 0.289 257 Q C 0.561 176.531 176.000 -0.050 0.000 1.044 257 Q CA 0.477 56.188 55.803 -0.154 0.000 0.920 257 Q CB -0.123 28.561 28.738 -0.089 0.000 1.214 257 Q HN 0.606 nan 8.270 nan 0.000 0.392 258 Y N 0.114 120.367 120.300 -0.078 0.000 4.604 258 Y HA -0.299 4.251 4.550 -0.000 0.000 0.230 258 Y C 1.240 177.074 175.900 -0.111 0.000 1.066 258 Y CA 1.197 59.244 58.100 -0.087 0.000 1.990 258 Y CB -1.904 36.496 38.460 -0.100 0.000 1.619 258 Y HN 0.991 nan 8.280 nan 0.000 0.649 259 G N -0.416 108.371 108.800 -0.023 0.000 2.143 259 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 259 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 259 G C -0.134 174.724 174.900 -0.071 0.000 0.991 259 G CA 0.219 45.291 45.100 -0.045 0.000 0.689 259 G HN 0.487 nan 8.290 nan 0.000 0.522 260 L N 0.071 121.243 121.223 -0.084 0.000 2.334 260 L HA 0.665 5.005 4.340 -0.000 0.000 0.276 260 L C 0.025 176.811 176.870 -0.140 0.000 1.014 260 L CA -1.090 53.668 54.840 -0.137 0.000 0.815 260 L CB 1.914 43.842 42.059 -0.218 0.000 1.268 260 L HN 0.173 nan 8.230 nan 0.000 0.428 261 N N 1.086 119.702 118.700 -0.140 0.000 2.284 261 N HA 0.136 4.876 4.740 -0.000 0.000 0.289 261 N C -1.018 174.403 175.510 -0.148 0.000 1.179 261 N CA -0.360 52.595 53.050 -0.158 0.000 0.774 261 N CB 2.263 40.694 38.487 -0.093 0.000 1.548 261 N HN 0.670 nan 8.380 nan 0.000 0.473 262 D N 1.293 121.559 120.400 -0.223 0.000 2.735 262 D HA -0.201 4.438 4.640 -0.000 0.000 0.235 262 D C -1.099 175.268 176.300 0.111 0.000 1.175 262 D CA 0.983 54.976 54.000 -0.012 0.000 0.683 262 D CB -1.205 39.690 40.800 0.160 0.000 1.008 262 D HN 0.509 nan 8.370 nan 0.000 0.416 263 I N 0.316 120.833 120.570 -0.090 0.000 2.828 263 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 263 I C -1.412 174.779 176.117 0.124 0.000 1.459 263 I CA -1.073 60.322 61.300 0.159 0.000 1.015 263 I CB 1.154 39.178 38.000 0.040 0.000 1.345 263 I HN -0.065 nan 8.210 nan 0.000 0.449 264 Y N 5.956 126.466 120.300 0.350 0.000 2.320 264 Y HA 0.587 5.137 4.550 -0.000 0.000 0.334 264 Y C -0.771 175.297 175.900 0.280 0.000 1.055 264 Y CA 0.187 58.465 58.100 0.298 0.000 1.143 264 Y CB 1.445 40.088 38.460 0.305 0.000 1.193 264 Y HN 0.400 nan 8.280 nan 0.000 0.477 265 F N 1.078 121.107 119.950 0.131 0.000 2.641 265 F HA 0.583 5.110 4.527 -0.000 0.000 0.308 265 F C -0.007 175.800 175.800 0.012 0.000 1.105 265 F CA -1.172 56.853 58.000 0.041 0.000 0.964 265 F CB 1.622 40.608 39.000 -0.024 0.000 1.294 265 F HN 0.495 nan 8.300 nan 0.000 0.442 266 G N 3.607 112.063 108.800 -0.574 0.000 2.346 266 G HA2 0.504 4.464 3.960 -0.000 0.000 0.275 266 G HA3 0.504 4.464 3.960 -0.000 0.000 0.275 266 G C -1.033 173.743 174.900 -0.208 0.000 1.190 266 G CA 0.295 45.178 45.100 -0.362 0.000 1.015 266 G HN 1.093 nan 8.290 nan 0.000 0.441 267 V N 0.612 120.492 119.914 -0.058 0.000 3.159 267 V HA 0.802 4.922 4.120 -0.000 0.000 0.308 267 V C -2.911 173.178 176.094 -0.009 0.000 1.190 267 V CA -3.066 59.221 62.300 -0.021 0.000 1.037 267 V CB 2.287 34.172 31.823 0.104 0.000 1.060 267 V HN 0.405 nan 8.190 nan 0.000 0.437 268 P HA 0.481 nan 4.420 nan 0.000 0.276 268 P C -0.591 176.721 177.300 0.019 0.000 1.243 268 P CA 0.087 63.181 63.100 -0.011 0.000 0.768 268 P CB 1.084 32.762 31.700 -0.037 0.000 0.856 269 V N 1.590 121.509 119.914 0.009 0.000 3.181 269 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 269 V C -0.908 175.191 176.094 0.009 0.000 1.214 269 V CA -1.135 61.175 62.300 0.018 0.000 1.053 269 V CB 2.122 33.964 31.823 0.031 0.000 1.069 269 V HN 0.219 nan 8.190 nan 0.000 0.441 270 I N 2.400 122.977 120.570 0.011 0.000 2.339 270 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 270 I C -1.005 175.119 176.117 0.013 0.000 0.994 270 I CA -0.546 60.758 61.300 0.007 0.000 1.191 270 I CB 1.584 39.587 38.000 0.006 0.000 1.343 270 I HN 0.527 nan 8.210 nan 0.000 0.458 271 L N 7.271 128.501 121.223 0.011 0.000 2.305 271 L HA 0.825 5.165 4.340 -0.000 0.000 0.284 271 L C -0.003 176.874 176.870 0.012 0.000 1.013 271 L CA 0.328 55.177 54.840 0.015 0.000 0.819 271 L CB 1.172 43.240 42.059 0.015 0.000 1.227 271 L HN 0.636 nan 8.230 nan 0.000 0.417 272 G N 2.338 111.147 108.800 0.014 0.000 3.058 272 G HA2 0.534 4.494 3.960 -0.000 0.000 0.282 272 G HA3 0.534 4.494 3.960 -0.000 0.000 0.282 272 G C 0.276 175.184 174.900 0.013 0.000 1.248 272 G CA -0.052 45.054 45.100 0.011 0.000 0.822 272 G HN 0.748 nan 8.290 nan 0.000 0.579 273 A N -0.892 121.934 122.820 0.010 0.000 2.024 273 A HA 0.180 4.500 4.320 -0.000 0.000 0.220 273 A C 2.174 179.763 177.584 0.009 0.000 1.164 273 A CA 2.358 54.400 52.037 0.009 0.000 0.643 273 A CB -0.703 18.300 19.000 0.005 0.000 0.806 273 A HN 1.415 nan 8.150 nan 0.000 0.451 274 G N -1.886 106.919 108.800 0.008 0.000 3.233 274 G HA2 0.452 4.411 3.960 -0.000 0.000 0.227 274 G HA3 0.452 4.411 3.960 -0.000 0.000 0.227 274 G C 1.013 175.924 174.900 0.019 0.000 1.175 274 G CA 0.596 45.700 45.100 0.007 0.000 0.781 274 G HN 1.483 nan 8.290 nan 0.000 0.542 275 G N -0.376 108.440 108.800 0.027 0.000 2.514 275 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.265 275 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.265 275 G C 0.102 175.026 174.900 0.041 0.000 1.150 275 G CA -0.109 45.016 45.100 0.042 0.000 0.959 275 G HN 0.769 nan 8.290 nan 0.000 0.556 276 V N 1.939 121.885 119.914 0.053 0.000 2.403 276 V HA 0.267 4.387 4.120 -0.000 0.000 0.265 276 V C 1.340 177.455 176.094 0.034 0.000 1.034 276 V CA 1.549 63.878 62.300 0.049 0.000 1.036 276 V CB 0.812 32.675 31.823 0.066 0.000 1.032 276 V HN 0.706 nan 8.190 nan 0.000 0.478 277 E N 3.285 123.500 120.200 0.024 0.000 2.447 277 E HA 0.163 4.512 4.350 -0.000 0.000 0.195 277 E C 0.602 177.209 176.600 0.012 0.000 1.028 277 E CA 0.211 56.621 56.400 0.016 0.000 0.876 277 E CB 0.544 30.250 29.700 0.011 0.000 0.885 277 E HN 0.616 nan 8.360 nan 0.000 0.500 278 K N 0.692 121.101 120.400 0.015 0.000 2.600 278 K HA 0.267 4.587 4.320 -0.000 0.000 0.262 278 K C -1.870 174.739 176.600 0.015 0.000 0.935 278 K CA -0.381 55.911 56.287 0.010 0.000 0.866 278 K CB 1.165 33.666 32.500 0.002 0.000 1.354 278 K HN -0.106 nan 8.250 nan 0.000 0.419 279 I N 5.657 126.235 120.570 0.013 0.000 2.330 279 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 279 I C -0.114 176.010 176.117 0.011 0.000 1.001 279 I CA -0.897 60.420 61.300 0.028 0.000 1.193 279 I CB 1.064 39.085 38.000 0.035 0.000 1.345 279 I HN 0.389 nan 8.210 nan 0.000 0.461 280 L N 6.778 128.017 121.223 0.026 0.000 2.349 280 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 280 L C 0.116 176.987 176.870 0.001 0.000 1.115 280 L CA -0.361 54.479 54.840 -0.001 0.000 0.820 280 L CB 0.402 42.456 42.059 -0.008 0.000 1.135 280 L HN 0.566 nan 8.230 nan 0.000 0.445 281 E N 4.600 124.735 120.200 -0.109 0.000 2.101 281 E HA 0.395 4.745 4.350 -0.000 0.000 0.260 281 E C -0.997 175.515 176.600 -0.148 0.000 0.897 281 E CA -0.361 55.856 56.400 -0.305 0.000 0.744 281 E CB 1.400 30.864 29.700 -0.393 0.000 1.140 281 E HN 0.437 nan 8.360 nan 0.000 0.419 282 L N 4.417 125.644 121.223 0.007 0.000 2.350 282 L HA 0.358 4.698 4.340 -0.000 0.000 0.275 282 L C -1.793 175.134 176.870 0.096 0.000 1.099 282 L CA -2.024 52.822 54.840 0.010 0.000 0.808 282 L CB 0.357 42.316 42.059 -0.167 0.000 1.149 282 L HN 0.300 nan 8.230 nan 0.000 0.442 283 P HA 0.261 nan 4.420 nan 0.000 0.280 283 P C -0.871 176.553 177.300 0.208 0.000 1.386 283 P CA -0.210 62.966 63.100 0.128 0.000 0.899 283 P CB 0.499 32.260 31.700 0.101 0.000 1.098 284 L N 3.675 125.017 121.223 0.198 0.000 2.350 284 L HA 0.266 4.606 4.340 -0.000 0.000 0.275 284 L C 1.354 178.301 176.870 0.128 0.000 1.099 284 L CA -0.813 54.150 54.840 0.205 0.000 0.808 284 L CB 0.401 42.578 42.059 0.197 0.000 1.149 284 L HN 0.354 nan 8.230 nan 0.000 0.442 285 N N 0.846 119.608 118.700 0.104 0.000 2.327 285 N HA 0.047 4.787 4.740 -0.000 0.000 0.257 285 N C 0.451 175.993 175.510 0.052 0.000 1.281 285 N CA -0.512 52.574 53.050 0.060 0.000 0.942 285 N CB 0.442 38.950 38.487 0.035 0.000 1.199 285 N HN 0.487 nan 8.380 nan 0.000 0.532 286 E N -0.242 119.979 120.200 0.035 0.000 2.058 286 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 286 E C 1.431 178.049 176.600 0.029 0.000 0.997 286 E CA 1.784 58.201 56.400 0.029 0.000 0.801 286 E CB -0.214 29.498 29.700 0.020 0.000 0.746 286 E HN 0.693 nan 8.360 nan 0.000 0.450 287 E N 0.678 120.894 120.200 0.027 0.000 2.038 287 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 287 E C 2.113 178.733 176.600 0.033 0.000 1.000 287 E CA 1.334 57.749 56.400 0.025 0.000 0.803 287 E CB -0.135 29.577 29.700 0.020 0.000 0.750 287 E HN 0.340 nan 8.360 nan 0.000 0.448 288 E N 0.408 120.636 120.200 0.046 0.000 2.118 288 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 288 E C 2.098 178.732 176.600 0.057 0.000 0.992 288 E CA 1.101 57.537 56.400 0.061 0.000 0.804 288 E CB -0.112 29.648 29.700 0.100 0.000 0.741 288 E HN 0.284 nan 8.360 nan 0.000 0.458 289 M N 0.276 119.910 119.600 0.057 0.000 2.229 289 M HA -0.114 4.365 4.480 -0.000 0.000 0.264 289 M C 2.479 178.796 176.300 0.028 0.000 1.063 289 M CA 1.107 56.435 55.300 0.047 0.000 1.114 289 M CB -0.216 32.413 32.600 0.048 0.000 1.387 289 M HN 0.155 nan 8.290 nan 0.000 0.420 290 A N 0.700 123.536 122.820 0.026 0.000 1.902 290 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 290 A C 2.067 179.664 177.584 0.021 0.000 1.181 290 A CA 1.331 53.379 52.037 0.019 0.000 0.623 290 A CB -0.840 18.171 19.000 0.018 0.000 0.818 290 A HN 0.453 nan 8.150 nan 0.000 0.443 291 L N -0.940 120.300 121.223 0.028 0.000 2.056 291 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 291 L C 2.611 179.508 176.870 0.044 0.000 1.078 291 L CA 1.258 56.118 54.840 0.033 0.000 0.749 291 L CB -0.493 41.585 42.059 0.032 0.000 0.901 291 L HN 0.499 nan 8.230 nan 0.000 0.433 292 L N -0.085 121.161 121.223 0.039 0.000 2.046 292 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 292 L C 2.151 179.019 176.870 -0.004 0.000 1.077 292 L CA 1.677 56.542 54.840 0.041 0.000 0.747 292 L CB -0.270 41.784 42.059 -0.008 0.000 0.896 292 L HN 0.349 nan 8.230 nan 0.000 0.432 293 N N -0.382 118.308 118.700 -0.017 0.000 2.120 293 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 293 N C 1.886 177.388 175.510 -0.013 0.000 1.024 293 N CA 1.033 54.062 53.050 -0.036 0.000 0.852 293 N CB -0.210 38.264 38.487 -0.021 0.000 1.003 293 N HN 0.459 nan 8.380 nan 0.000 0.424 294 A N 0.482 123.310 122.820 0.012 0.000 1.902 294 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 294 A C 2.293 179.905 177.584 0.047 0.000 1.181 294 A CA 1.753 53.804 52.037 0.023 0.000 0.623 294 A CB -0.808 18.208 19.000 0.026 0.000 0.818 294 A HN 0.294 nan 8.150 nan 0.000 0.443 295 S N -0.319 115.431 115.700 0.084 0.000 2.355 295 S HA -0.021 4.449 4.470 -0.000 0.000 0.222 295 S C 2.204 176.935 174.600 0.218 0.000 1.031 295 S CA 1.565 59.863 58.200 0.162 0.000 0.993 295 S CB -0.529 62.823 63.200 0.253 0.000 0.859 295 S HN 0.852 nan 8.310 nan 0.000 0.453 296 A N 1.450 124.326 122.820 0.092 0.000 1.940 296 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 296 A C 2.149 179.724 177.584 -0.015 0.000 1.176 296 A CA 1.986 53.965 52.037 -0.097 0.000 0.631 296 A CB -0.768 18.022 19.000 -0.350 0.000 0.814 296 A HN 0.667 nan 8.150 nan 0.000 0.446 297 K N -0.389 120.008 120.400 -0.006 0.000 2.009 297 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 297 K C 2.213 178.825 176.600 0.020 0.000 1.049 297 K CA 1.346 57.632 56.287 -0.002 0.000 0.929 297 K CB -0.372 32.127 32.500 -0.001 0.000 0.714 297 K HN 0.365 nan 8.250 nan 0.000 0.440 298 A N 0.572 123.417 122.820 0.042 0.000 1.908 298 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 298 A C 2.245 179.861 177.584 0.052 0.000 1.181 298 A CA 1.776 53.839 52.037 0.043 0.000 0.627 298 A CB -0.678 18.351 19.000 0.049 0.000 0.818 298 A HN 0.200 nan 8.150 nan 0.000 0.445 299 V N -0.029 119.942 119.914 0.095 0.000 2.407 299 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 299 V C 2.655 178.785 176.094 0.059 0.000 1.055 299 V CA 2.335 64.702 62.300 0.111 0.000 1.049 299 V CB -0.834 31.144 31.823 0.259 0.000 0.662 299 V HN 0.652 nan 8.190 nan 0.000 0.455 300 R N 1.123 121.643 120.500 0.034 0.000 2.081 300 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 300 R C 2.179 178.468 176.300 -0.018 0.000 1.131 300 R CA 1.902 57.997 56.100 -0.009 0.000 0.960 300 R CB -0.951 29.335 30.300 -0.024 0.000 0.856 300 R HN 0.430 nan 8.270 nan 0.000 0.436 301 A N -0.713 122.104 122.820 -0.005 0.000 1.883 301 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 301 A C 2.239 179.816 177.584 -0.012 0.000 1.186 301 A CA 2.177 54.210 52.037 -0.008 0.000 0.624 301 A CB -1.171 17.829 19.000 0.001 0.000 0.822 301 A HN 0.485 nan 8.150 nan 0.000 0.444 302 T N 0.131 114.682 114.554 -0.004 0.000 2.746 302 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 302 T C 1.832 176.514 174.700 -0.031 0.000 1.039 302 T CA 1.311 63.407 62.100 -0.007 0.000 1.142 302 T CB -0.354 68.518 68.868 0.006 0.000 0.866 302 T HN 0.370 nan 8.240 nan 0.000 0.444 303 L N 0.825 122.016 121.223 -0.053 0.000 2.046 303 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 303 L C 2.246 179.048 176.870 -0.114 0.000 1.077 303 L CA 1.592 56.357 54.840 -0.125 0.000 0.747 303 L CB -0.366 41.582 42.059 -0.184 0.000 0.896 303 L HN 0.207 nan 8.230 nan 0.000 0.432 304 D N -0.869 119.487 120.400 -0.073 0.000 2.117 304 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 304 D C 2.025 178.303 176.300 -0.037 0.000 0.987 304 D CA 1.812 55.781 54.000 -0.052 0.000 0.829 304 D CB -0.160 40.620 40.800 -0.034 0.000 0.961 304 D HN 0.337 nan 8.370 nan 0.000 0.460 305 T N 1.922 116.459 114.554 -0.028 0.000 2.720 305 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 305 T C 1.238 175.927 174.700 -0.018 0.000 1.037 305 T CA 0.179 62.269 62.100 -0.017 0.000 1.144 305 T CB -0.108 68.754 68.868 -0.011 0.000 0.864 305 T HN 0.055 nan 8.240 nan 0.000 0.444 306 L N 0.000 121.206 121.223 -0.028 0.000 2.949 306 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 306 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 306 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502