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 3k4w_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKIIDFRLRP PAMGFLNARI YTRPDIRNRF TRQLGFEPAP SAEEKSLELM DATA SEQUENCE FEEMAAAGIE QGVCVGRNSS VLGSVSNADV AAVAKAYPDK FHPVGSIEAA DATA SEQUENCE TRKEAMAQMQ EILDLGIRIV NLEPGVWATP MHVDDRRLYP LYAFCEDNGI DATA SEQUENCE PVIMMTGGNA GPDITYTNPE HIDRVLGDFP DLTVVSSHGN WPWVQEIIHV DATA SEQUENCE AFRRPNLYLS PDMYLYNLPG HADFIQAANS FLADRMLFGT AYPMCPLKEY DATA SEQUENCE TEWFLTLPIK PDAMEKILHG NAERLLAQAG R 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.813 176.870 -0.096 0.000 1.165 1 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 1 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 2 K N 4.889 125.168 120.400 -0.203 0.000 2.339 2 K HA 0.563 4.882 4.320 -0.001 0.000 0.286 2 K C -1.097 175.428 176.600 -0.125 0.000 1.050 2 K CA -0.192 55.937 56.287 -0.264 0.000 0.956 2 K CB 0.648 32.824 32.500 -0.539 0.000 0.990 2 K HN 0.483 nan 8.250 nan 0.000 0.475 3 I N 6.105 126.632 120.570 -0.071 0.000 2.465 3 I HA 0.333 4.502 4.170 -0.001 0.000 0.291 3 I C -0.386 175.757 176.117 0.042 0.000 1.014 3 I CA -0.872 60.394 61.300 -0.057 0.000 1.093 3 I CB 1.835 39.709 38.000 -0.212 0.000 1.267 3 I HN 0.480 nan 8.210 nan 0.000 0.431 4 I N 4.705 125.361 120.570 0.143 0.000 2.362 4 I HA 0.227 4.397 4.170 -0.001 0.000 0.289 4 I C -0.526 175.802 176.117 0.352 0.000 0.994 4 I CA -0.514 60.922 61.300 0.225 0.000 1.158 4 I CB 1.584 39.736 38.000 0.253 0.000 1.315 4 I HN 0.493 nan 8.210 nan 0.000 0.451 5 D N 5.404 125.987 120.400 0.305 0.000 2.316 5 D HA 0.077 4.716 4.640 -0.001 0.000 0.245 5 D C 0.338 176.742 176.300 0.173 0.000 1.171 5 D CA 0.011 54.183 54.000 0.287 0.000 0.856 5 D CB 0.860 41.758 40.800 0.163 0.000 1.090 5 D HN 0.352 nan 8.370 nan 0.000 0.476 6 F N 3.325 123.285 119.950 0.017 0.000 2.780 6 F HA 0.143 4.669 4.527 -0.001 0.000 0.299 6 F C 1.127 176.903 175.800 -0.040 0.000 1.146 6 F CA 0.318 58.318 58.000 -0.000 0.000 1.428 6 F CB 0.348 39.342 39.000 -0.010 0.000 1.115 6 F HN 0.234 nan 8.300 nan 0.000 0.583 7 R N 1.362 121.858 120.500 -0.007 0.000 2.680 7 R HA 0.420 4.759 4.340 -0.001 0.000 0.278 7 R C -2.051 174.204 176.300 -0.075 0.000 1.582 7 R CA -0.315 55.751 56.100 -0.056 0.000 1.177 7 R CB 0.663 30.929 30.300 -0.058 0.000 1.232 7 R HN 0.190 nan 8.270 nan 0.000 0.528 8 L N 3.704 124.887 121.223 -0.067 0.000 2.541 8 L HA 0.585 4.925 4.340 -0.001 0.000 0.266 8 L C -1.440 175.342 176.870 -0.147 0.000 0.966 8 L CA -0.796 54.019 54.840 -0.041 0.000 0.871 8 L CB 1.468 43.511 42.059 -0.028 0.000 1.232 8 L HN 0.475 nan 8.230 nan 0.000 0.408 9 R N 5.882 126.307 120.500 -0.124 0.000 2.247 9 R HA 0.453 4.793 4.340 -0.001 0.000 0.329 9 R C -2.509 173.602 176.300 -0.316 0.000 1.014 9 R CA -1.833 54.043 56.100 -0.373 0.000 0.907 9 R CB 0.896 31.123 30.300 -0.121 0.000 1.146 9 R HN 0.342 nan 8.270 nan 0.000 0.499 10 P HA 0.138 nan 4.420 nan 0.000 0.275 10 P C -2.473 174.615 177.300 -0.355 0.000 1.228 10 P CA -1.752 61.045 63.100 -0.505 0.000 0.786 10 P CB 0.723 31.841 31.700 -0.970 0.000 0.927 11 P HA 0.260 nan 4.420 nan 0.000 0.231 11 P C -0.867 176.207 177.300 -0.377 0.000 1.811 11 P CA 0.091 62.786 63.100 -0.674 0.000 1.051 11 P CB -0.458 30.841 31.700 -0.669 0.000 1.951 12 A N 2.753 125.441 122.820 -0.219 0.000 2.427 12 A HA 0.729 5.049 4.320 -0.001 0.000 0.298 12 A C 0.413 178.042 177.584 0.075 0.000 1.036 12 A CA -0.582 51.417 52.037 -0.063 0.000 0.701 12 A CB 0.862 19.826 19.000 -0.061 0.000 1.250 12 A HN 0.276 nan 8.150 nan 0.000 0.412 13 M N 0.567 120.205 119.600 0.064 0.000 7.319 13 M HA -0.336 4.143 4.480 -0.001 0.000 0.321 13 M C 1.607 177.939 176.300 0.053 0.000 0.480 13 M CA 2.129 57.473 55.300 0.074 0.000 1.311 13 M CB -1.420 31.247 32.600 0.111 0.000 0.421 13 M HN 1.232 nan 8.290 nan 0.000 0.817 14 G N -0.933 107.886 108.800 0.032 0.000 2.498 14 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.219 14 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.219 14 G C 0.907 175.756 174.900 -0.086 0.000 1.119 14 G CA 1.221 46.287 45.100 -0.056 0.000 0.766 14 G HN 0.455 nan 8.290 nan 0.000 0.552 15 F N 0.445 120.374 119.950 -0.035 0.000 2.293 15 F HA 0.135 4.661 4.527 -0.001 0.000 0.300 15 F C 2.358 178.196 175.800 0.063 0.000 1.086 15 F CA 0.451 58.457 58.000 0.009 0.000 1.375 15 F CB -0.034 38.968 39.000 0.003 0.000 1.045 15 F HN 0.040 nan 8.300 nan 0.000 0.516 16 L N -0.131 121.158 121.223 0.110 0.000 2.549 16 L HA -0.166 4.173 4.340 -0.001 0.000 0.229 16 L C 1.429 178.347 176.870 0.081 0.000 1.158 16 L CA 0.535 55.390 54.840 0.024 0.000 0.842 16 L CB -0.577 41.432 42.059 -0.083 0.000 0.952 16 L HN 0.155 nan 8.230 nan 0.000 0.452 17 N N 0.302 119.036 118.700 0.056 0.000 2.422 17 N HA 0.096 4.835 4.740 -0.001 0.000 0.181 17 N C 0.838 176.365 175.510 0.029 0.000 1.080 17 N CA 0.339 53.404 53.050 0.024 0.000 0.893 17 N CB 0.150 38.627 38.487 -0.018 0.000 0.973 17 N HN 0.208 nan 8.380 nan 0.000 0.456 18 A N 0.854 123.714 122.820 0.067 0.000 2.406 18 A HA 0.153 4.473 4.320 -0.001 0.000 0.243 18 A C 1.435 179.035 177.584 0.026 0.000 1.082 18 A CA -0.271 51.789 52.037 0.039 0.000 0.786 18 A CB 0.629 19.670 19.000 0.069 0.000 1.029 18 A HN 0.111 nan 8.150 nan 0.000 0.495 19 R N 0.301 120.788 120.500 -0.022 0.000 2.120 19 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 19 R C 1.783 178.020 176.300 -0.105 0.000 1.123 19 R CA 1.870 57.942 56.100 -0.047 0.000 0.975 19 R CB -0.603 29.666 30.300 -0.052 0.000 0.866 19 R HN 0.890 nan 8.270 nan 0.000 0.446 20 I N -2.510 117.948 120.570 -0.187 0.000 2.454 20 I HA -0.237 3.933 4.170 -0.001 0.000 0.254 20 I C 1.150 176.963 176.117 -0.507 0.000 1.156 20 I CA 1.530 62.602 61.300 -0.380 0.000 1.433 20 I CB -0.421 37.256 38.000 -0.538 0.000 1.082 20 I HN 0.041 nan 8.210 nan 0.000 0.432 21 Y N 1.740 122.000 120.300 -0.068 0.000 2.522 21 Y HA 0.029 4.579 4.550 -0.001 0.000 0.277 21 Y C 2.959 178.833 175.900 -0.043 0.000 1.104 21 Y CA 1.085 59.148 58.100 -0.060 0.000 1.260 21 Y CB -0.554 37.880 38.460 -0.044 0.000 1.151 21 Y HN 0.216 nan 8.280 nan 0.000 0.539 22 T N -1.908 112.701 114.554 0.091 0.000 3.014 22 T HA 0.055 4.404 4.350 -0.001 0.000 0.263 22 T C 1.069 175.782 174.700 0.022 0.000 1.078 22 T CA 0.534 62.665 62.100 0.052 0.000 1.135 22 T CB 0.017 68.903 68.868 0.031 0.000 0.895 22 T HN -0.091 nan 8.240 nan 0.000 0.480 23 R N 1.995 122.493 120.500 -0.002 0.000 3.057 23 R HA 0.279 4.618 4.340 -0.001 0.000 0.291 23 R C -2.084 174.198 176.300 -0.030 0.000 1.394 23 R CA -2.303 53.788 56.100 -0.015 0.000 1.630 23 R CB 0.562 30.849 30.300 -0.023 0.000 1.268 23 R HN 0.342 nan 8.270 nan 0.000 0.621 24 P HA -0.177 nan 4.420 nan 0.000 0.222 24 P C 0.655 177.944 177.300 -0.018 0.000 1.147 24 P CA 1.060 64.142 63.100 -0.029 0.000 0.790 24 P CB 0.289 31.989 31.700 -0.000 0.000 0.780 25 D N 1.005 121.403 120.400 -0.004 0.000 2.126 25 D HA -0.214 4.426 4.640 -0.001 0.000 0.190 25 D C 2.058 178.365 176.300 0.012 0.000 1.001 25 D CA 1.213 55.216 54.000 0.006 0.000 0.841 25 D CB -1.070 39.735 40.800 0.008 0.000 0.949 25 D HN 0.234 nan 8.370 nan 0.000 0.446 26 I N 0.775 121.347 120.570 0.004 0.000 2.179 26 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 26 I C 3.083 179.213 176.117 0.023 0.000 1.088 26 I CA 1.034 62.343 61.300 0.015 0.000 1.357 26 I CB -0.398 37.595 38.000 -0.011 0.000 1.051 26 I HN -0.011 nan 8.210 nan 0.000 0.409 27 R N 1.266 121.745 120.500 -0.035 0.000 2.073 27 R HA -0.186 4.153 4.340 -0.001 0.000 0.234 27 R C 2.103 178.419 176.300 0.027 0.000 1.134 27 R CA 1.893 57.953 56.100 -0.067 0.000 0.952 27 R CB -0.234 29.961 30.300 -0.174 0.000 0.850 27 R HN 0.345 nan 8.270 nan 0.000 0.433 28 N N 0.845 119.552 118.700 0.012 0.000 2.104 28 N HA -0.163 4.576 4.740 -0.001 0.000 0.190 28 N C 1.776 177.325 175.510 0.064 0.000 1.024 28 N CA 1.318 54.388 53.050 0.032 0.000 0.853 28 N CB -0.320 38.176 38.487 0.015 0.000 1.008 28 N HN 0.300 nan 8.380 nan 0.000 0.424 29 R N -0.696 119.849 120.500 0.075 0.000 2.152 29 R HA -0.047 4.292 4.340 -0.001 0.000 0.232 29 R C 1.906 178.258 176.300 0.088 0.000 1.117 29 R CA 0.658 56.799 56.100 0.070 0.000 0.981 29 R CB -0.308 30.031 30.300 0.065 0.000 0.870 29 R HN 0.222 nan 8.270 nan 0.000 0.451 30 F N 1.110 121.048 119.950 -0.021 0.000 2.098 30 F HA -0.168 4.358 4.527 -0.001 0.000 0.294 30 F C 2.228 178.012 175.800 -0.026 0.000 1.107 30 F CA 1.647 59.632 58.000 -0.025 0.000 1.234 30 F CB -0.348 38.622 39.000 -0.050 0.000 1.002 30 F HN -0.123 nan 8.300 nan 0.000 0.472 31 T N 0.722 115.421 114.554 0.242 0.000 2.685 31 T HA -0.254 4.095 4.350 -0.001 0.000 0.268 31 T C 2.021 176.768 174.700 0.079 0.000 1.034 31 T CA 1.909 64.099 62.100 0.151 0.000 1.149 31 T CB -0.345 68.579 68.868 0.094 0.000 0.860 31 T HN 0.278 nan 8.240 nan 0.000 0.449 32 R N 0.452 120.971 120.500 0.031 0.000 2.093 32 R HA 0.085 4.425 4.340 -0.001 0.000 0.224 32 R C 2.719 178.985 176.300 -0.056 0.000 1.101 32 R CA 0.761 56.861 56.100 0.001 0.000 0.979 32 R CB -0.166 30.137 30.300 0.006 0.000 0.877 32 R HN 0.463 nan 8.270 nan 0.000 0.441 33 Q N 0.248 119.987 119.800 -0.103 0.000 2.224 33 Q HA -0.109 4.231 4.340 -0.001 0.000 0.203 33 Q C 1.693 177.581 176.000 -0.185 0.000 0.970 33 Q CA 0.801 56.514 55.803 -0.148 0.000 0.865 33 Q CB 0.134 28.749 28.738 -0.205 0.000 0.922 33 Q HN 0.120 nan 8.270 nan 0.000 0.445 34 L N -1.113 119.984 121.223 -0.210 0.000 2.291 34 L HA 0.017 4.357 4.340 -0.001 0.000 0.214 34 L C 1.284 178.064 176.870 -0.150 0.000 1.120 34 L CA 2.010 56.752 54.840 -0.164 0.000 0.799 34 L CB -0.159 41.859 42.059 -0.068 0.000 0.925 34 L HN 0.375 nan 8.230 nan 0.000 0.446 35 G N -3.026 105.672 108.800 -0.171 0.000 2.143 35 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.175 35 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.175 35 G C 0.140 174.819 174.900 -0.368 0.000 1.004 35 G CA -0.167 44.797 45.100 -0.225 0.000 0.671 35 G HN 0.142 nan 8.290 nan 0.000 0.512 36 F N 0.257 120.149 119.950 -0.097 0.000 2.572 36 F HA 0.799 5.326 4.527 -0.001 0.000 0.342 36 F C 0.478 176.241 175.800 -0.061 0.000 1.064 36 F CA -1.223 56.705 58.000 -0.120 0.000 1.008 36 F CB 1.122 40.019 39.000 -0.172 0.000 1.303 36 F HN -0.179 nan 8.300 nan 0.000 0.492 37 E N 1.214 121.533 120.200 0.199 0.000 2.179 37 E HA 0.346 4.696 4.350 -0.001 0.000 0.275 37 E C -2.483 174.161 176.600 0.073 0.000 0.945 37 E CA -2.376 54.084 56.400 0.100 0.000 0.792 37 E CB 1.396 31.142 29.700 0.077 0.000 1.125 37 E HN 0.116 nan 8.360 nan 0.000 0.397 38 P HA -0.066 nan 4.420 nan 0.000 0.261 38 P C -0.840 176.474 177.300 0.023 0.000 1.173 38 P CA 0.345 63.454 63.100 0.014 0.000 0.760 38 P CB 0.409 32.116 31.700 0.011 0.000 0.783 39 A N 6.695 129.529 122.820 0.023 0.000 2.498 39 A HA 0.176 4.496 4.320 -0.001 0.000 0.239 39 A C -1.194 176.432 177.584 0.069 0.000 1.068 39 A CA -0.648 51.433 52.037 0.074 0.000 0.766 39 A CB -0.629 18.486 19.000 0.192 0.000 1.003 39 A HN 0.432 nan 8.150 nan 0.000 0.497 40 P HA -0.157 nan 4.420 nan 0.000 0.217 40 P C 1.793 179.127 177.300 0.056 0.000 1.150 40 P CA 1.825 64.954 63.100 0.048 0.000 0.832 40 P CB 0.111 31.833 31.700 0.037 0.000 0.787 41 S N -0.691 115.057 115.700 0.081 0.000 2.423 41 S HA -0.085 4.384 4.470 -0.001 0.000 0.231 41 S C 1.933 176.603 174.600 0.116 0.000 1.014 41 S CA 1.191 59.442 58.200 0.084 0.000 0.965 41 S CB -0.970 62.276 63.200 0.077 0.000 0.785 41 S HN 0.080 nan 8.310 nan 0.000 0.495 42 A N 1.486 124.396 122.820 0.150 0.000 1.903 42 A HA 0.106 4.426 4.320 -0.001 0.000 0.213 42 A C 2.217 179.861 177.584 0.100 0.000 1.185 42 A CA 0.963 53.081 52.037 0.136 0.000 0.628 42 A CB -0.500 18.463 19.000 -0.063 0.000 0.830 42 A HN 0.525 nan 8.150 nan 0.000 0.446 43 E N 0.606 120.839 120.200 0.055 0.000 2.038 43 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 43 E C 1.646 178.267 176.600 0.035 0.000 1.000 43 E CA 1.565 57.989 56.400 0.040 0.000 0.803 43 E CB -0.407 29.311 29.700 0.029 0.000 0.750 43 E HN 0.768 nan 8.360 nan 0.000 0.448 44 E N 0.591 120.808 120.200 0.027 0.000 2.482 44 E HA -0.031 4.319 4.350 -0.001 0.000 0.196 44 E C -0.161 176.431 176.600 -0.014 0.000 1.047 44 E CA -0.039 56.367 56.400 0.009 0.000 0.869 44 E CB -0.075 29.630 29.700 0.009 0.000 0.836 44 E HN 0.149 nan 8.360 nan 0.000 0.520 45 K N 0.930 121.316 120.400 -0.023 0.000 3.148 45 K HA -0.163 4.156 4.320 -0.001 0.000 0.267 45 K C -0.452 176.078 176.600 -0.117 0.000 0.996 45 K CA 0.396 56.612 56.287 -0.119 0.000 0.737 45 K CB -1.638 30.773 32.500 -0.149 0.000 1.308 45 K HN -0.022 nan 8.250 nan 0.000 0.470 46 S N 1.110 116.767 115.700 -0.072 0.000 2.474 46 S HA 0.278 4.747 4.470 -0.001 0.000 0.320 46 S C 0.920 175.460 174.600 -0.100 0.000 1.067 46 S CA -0.886 57.276 58.200 -0.062 0.000 1.127 46 S CB 0.950 64.136 63.200 -0.023 0.000 0.971 46 S HN 0.367 nan 8.310 nan 0.000 0.472 47 L N 4.761 125.900 121.223 -0.142 0.000 2.129 47 L HA -0.017 4.323 4.340 -0.001 0.000 0.212 47 L C 2.276 179.036 176.870 -0.183 0.000 1.087 47 L CA 1.974 56.661 54.840 -0.256 0.000 0.757 47 L CB -0.664 41.266 42.059 -0.214 0.000 0.896 47 L HN 0.632 nan 8.230 nan 0.000 0.434 48 E N -0.374 119.826 120.200 0.002 0.000 2.017 48 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 48 E C 2.344 178.985 176.600 0.068 0.000 0.997 48 E CA 1.348 57.810 56.400 0.104 0.000 0.804 48 E CB -0.568 29.173 29.700 0.069 0.000 0.757 48 E HN 0.488 nan 8.360 nan 0.000 0.448 49 L N 0.374 121.603 121.223 0.011 0.000 2.127 49 L HA -0.168 4.171 4.340 -0.001 0.000 0.211 49 L C 2.595 179.442 176.870 -0.038 0.000 1.089 49 L CA 0.963 55.804 54.840 0.001 0.000 0.757 49 L CB -0.225 41.836 42.059 0.003 0.000 0.899 49 L HN 0.263 nan 8.230 nan 0.000 0.434 50 M N -1.416 118.111 119.600 -0.121 0.000 2.132 50 M HA -0.247 4.232 4.480 -0.001 0.000 0.263 50 M C 2.132 178.299 176.300 -0.223 0.000 1.065 50 M CA 1.821 56.977 55.300 -0.240 0.000 1.122 50 M CB -0.133 32.242 32.600 -0.375 0.000 1.365 50 M HN 0.116 nan 8.290 nan 0.000 0.411 51 F N 1.147 121.025 119.950 -0.121 0.000 2.171 51 F HA -0.162 4.364 4.527 -0.001 0.000 0.300 51 F C 2.318 178.054 175.800 -0.106 0.000 1.090 51 F CA 1.369 59.289 58.000 -0.133 0.000 1.293 51 F CB -0.768 38.147 39.000 -0.142 0.000 1.013 51 F HN 0.261 nan 8.300 nan 0.000 0.486 52 E N -0.035 120.228 120.200 0.104 0.000 2.077 52 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 52 E C 2.035 178.641 176.600 0.010 0.000 0.989 52 E CA 1.499 57.925 56.400 0.043 0.000 0.800 52 E CB -0.190 29.528 29.700 0.031 0.000 0.746 52 E HN 0.515 nan 8.360 nan 0.000 0.452 53 E N 0.306 120.494 120.200 -0.019 0.000 2.150 53 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 53 E C 2.037 178.605 176.600 -0.053 0.000 0.985 53 E CA 0.705 57.081 56.400 -0.041 0.000 0.814 53 E CB -0.049 29.607 29.700 -0.074 0.000 0.752 53 E HN 0.228 nan 8.360 nan 0.000 0.466 54 M N 0.603 120.162 119.600 -0.069 0.000 2.086 54 M HA -0.194 4.285 4.480 -0.001 0.000 0.261 54 M C 2.411 178.701 176.300 -0.017 0.000 1.067 54 M CA 1.624 56.891 55.300 -0.054 0.000 1.116 54 M CB -0.145 32.438 32.600 -0.028 0.000 1.348 54 M HN 0.194 nan 8.290 nan 0.000 0.407 55 A N 0.049 122.867 122.820 -0.002 0.000 1.858 55 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 55 A C 2.230 179.810 177.584 -0.006 0.000 1.190 55 A CA 2.015 54.047 52.037 -0.008 0.000 0.617 55 A CB -1.217 17.779 19.000 -0.007 0.000 0.827 55 A HN 0.564 nan 8.150 nan 0.000 0.443 56 A N -0.704 122.116 122.820 -0.000 0.000 2.070 56 A HA 0.214 4.534 4.320 -0.001 0.000 0.220 56 A C 2.248 179.842 177.584 0.015 0.000 1.159 56 A CA 1.908 53.950 52.037 0.007 0.000 0.656 56 A CB -0.646 18.361 19.000 0.012 0.000 0.800 56 A HN 1.054 nan 8.150 nan 0.000 0.453 57 A N -2.221 120.607 122.820 0.013 0.000 2.081 57 A HA 0.425 4.744 4.320 -0.001 0.000 0.214 57 A C 1.824 179.417 177.584 0.014 0.000 1.158 57 A CA 1.278 53.333 52.037 0.031 0.000 0.724 57 A CB -0.471 18.555 19.000 0.044 0.000 0.826 57 A HN 1.806 nan 8.150 nan 0.000 0.463 58 G N -1.066 107.731 108.800 -0.005 0.000 2.144 58 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.218 58 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.218 58 G C 0.016 174.895 174.900 -0.035 0.000 0.988 58 G CA 0.038 45.124 45.100 -0.023 0.000 0.659 58 G HN 0.405 nan 8.290 nan 0.000 0.522 59 I N 1.280 121.839 120.570 -0.018 0.000 2.352 59 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 59 I C 1.342 177.451 176.117 -0.014 0.000 1.036 59 I CA -0.440 60.856 61.300 -0.005 0.000 1.336 59 I CB 1.011 39.030 38.000 0.031 0.000 1.407 59 I HN 0.158 nan 8.210 nan 0.000 0.497 60 E N 5.062 125.253 120.200 -0.015 0.000 2.201 60 E HA 0.061 4.411 4.350 -0.001 0.000 0.193 60 E C -0.095 176.479 176.600 -0.043 0.000 0.957 60 E CA 0.545 56.923 56.400 -0.036 0.000 0.858 60 E CB 0.450 30.128 29.700 -0.037 0.000 0.816 60 E HN 0.670 nan 8.360 nan 0.000 0.475 61 Q N -0.667 119.137 119.800 0.007 0.000 2.553 61 Q HA 0.638 4.977 4.340 -0.001 0.000 0.293 61 Q C -0.686 175.369 176.000 0.092 0.000 1.038 61 Q CA -0.907 54.898 55.803 0.004 0.000 0.777 61 Q CB 2.342 31.103 28.738 0.039 0.000 1.487 61 Q HN 0.073 nan 8.270 nan 0.000 0.426 62 G N -0.194 108.679 108.800 0.121 0.000 2.612 62 G HA2 0.591 4.551 3.960 -0.001 0.000 0.298 62 G HA3 0.591 4.551 3.960 -0.001 0.000 0.298 62 G C -1.477 173.523 174.900 0.167 0.000 1.336 62 G CA -0.527 44.674 45.100 0.168 0.000 0.953 62 G HN 0.272 nan 8.290 nan 0.000 0.482 63 V N 0.761 120.687 119.914 0.020 0.000 2.357 63 V HA 0.329 4.449 4.120 -0.001 0.000 0.284 63 V C 0.297 176.338 176.094 -0.089 0.000 1.018 63 V CA -0.889 61.350 62.300 -0.102 0.000 0.841 63 V CB 0.909 32.399 31.823 -0.554 0.000 0.991 63 V HN 1.030 nan 8.190 nan 0.000 0.437 64 C N 4.797 124.087 119.300 -0.017 0.000 2.239 64 C HA 0.816 5.276 4.460 -0.001 0.000 0.325 64 C C -0.083 174.983 174.990 0.128 0.000 1.231 64 C CA -0.974 58.037 59.018 -0.012 0.000 1.652 64 C CB -0.269 27.400 27.740 -0.118 0.000 2.284 64 C HN 0.534 nan 8.230 nan 0.000 0.499 65 V N 4.914 124.909 119.914 0.135 0.000 2.370 65 V HA 0.750 4.869 4.120 -0.001 0.000 0.283 65 V C 0.980 177.191 176.094 0.195 0.000 1.023 65 V CA 0.552 62.924 62.300 0.121 0.000 0.857 65 V CB 0.971 32.824 31.823 0.050 0.000 0.985 65 V HN 1.199 nan 8.190 nan 0.000 0.443 66 G N 3.675 112.518 108.800 0.071 0.000 2.695 66 G HA2 0.655 4.614 3.960 -0.001 0.000 0.213 66 G HA3 0.655 4.614 3.960 -0.001 0.000 0.213 66 G C -0.497 174.380 174.900 -0.039 0.000 1.406 66 G CA -0.749 44.303 45.100 -0.079 0.000 1.049 66 G HN 0.612 nan 8.290 nan 0.000 0.573 67 R N -0.263 120.186 120.500 -0.085 0.000 2.631 67 R HA 0.186 4.525 4.340 -0.001 0.000 0.289 67 R C -0.699 175.559 176.300 -0.068 0.000 1.303 67 R CA -0.346 55.733 56.100 -0.036 0.000 0.989 67 R CB 0.353 30.639 30.300 -0.023 0.000 1.208 67 R HN 0.594 nan 8.270 nan 0.000 0.461 68 N N 2.128 120.790 118.700 -0.064 0.000 2.843 68 N HA -0.051 4.688 4.740 -0.001 0.000 0.284 68 N C 0.835 176.266 175.510 -0.131 0.000 1.274 68 N CA 0.033 53.023 53.050 -0.100 0.000 1.045 68 N CB 0.526 38.954 38.487 -0.098 0.000 1.370 68 N HN 0.651 nan 8.380 nan 0.000 0.525 69 S N -0.190 115.444 115.700 -0.109 0.000 2.368 69 S HA -0.170 4.299 4.470 -0.001 0.000 0.225 69 S C 1.221 175.751 174.600 -0.117 0.000 1.030 69 S CA 1.397 59.527 58.200 -0.117 0.000 0.999 69 S CB -0.226 62.934 63.200 -0.067 0.000 0.844 69 S HN 0.549 nan 8.310 nan 0.000 0.459 70 S N -0.865 114.776 115.700 -0.098 0.000 2.765 70 S HA -0.197 4.273 4.470 -0.001 0.000 0.266 70 S C 0.322 174.881 174.600 -0.067 0.000 1.302 70 S CA 0.841 58.989 58.200 -0.086 0.000 1.274 70 S CB -2.701 60.441 63.200 -0.096 0.000 1.559 70 S HN 1.755 nan 8.310 nan 0.000 0.658 71 V N 0.423 120.300 119.914 -0.061 0.000 3.561 71 V HA 0.725 4.845 4.120 -0.001 0.000 0.290 71 V C 2.170 178.239 176.094 -0.041 0.000 1.052 71 V CA -0.355 61.918 62.300 -0.046 0.000 0.973 71 V CB -0.025 31.775 31.823 -0.038 0.000 1.243 71 V HN 0.558 nan 8.190 nan 0.000 0.432 72 L N 0.150 121.354 121.223 -0.031 0.000 2.083 72 L HA 0.152 4.492 4.340 -0.001 0.000 0.209 72 L C 2.316 179.170 176.870 -0.028 0.000 1.083 72 L CA 1.992 56.816 54.840 -0.027 0.000 0.752 72 L CB -2.585 39.463 42.059 -0.019 0.000 0.899 72 L HN 0.819 nan 8.230 nan 0.000 0.433 73 G N -0.113 108.670 108.800 -0.028 0.000 2.498 73 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.219 73 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.219 73 G C 0.845 175.719 174.900 -0.044 0.000 1.119 73 G CA 0.674 45.757 45.100 -0.029 0.000 0.766 73 G HN 0.679 nan 8.290 nan 0.000 0.552 74 S N -0.573 115.093 115.700 -0.057 0.000 2.560 74 S HA 0.330 4.800 4.470 -0.001 0.000 0.284 74 S C -0.180 174.350 174.600 -0.116 0.000 1.327 74 S CA -0.142 58.009 58.200 -0.082 0.000 1.055 74 S CB 1.744 64.894 63.200 -0.083 0.000 0.868 74 S HN 0.901 nan 8.310 nan 0.000 0.506 75 V N 2.133 121.946 119.914 -0.169 0.000 2.380 75 V HA 0.643 4.762 4.120 -0.001 0.000 0.286 75 V C 0.093 176.050 176.094 -0.229 0.000 1.015 75 V CA -0.182 61.962 62.300 -0.261 0.000 0.834 75 V CB 0.795 32.327 31.823 -0.485 0.000 1.009 75 V HN 1.263 nan 8.190 nan 0.000 0.428 76 S N 4.833 120.429 115.700 -0.172 0.000 2.584 76 S HA 0.216 4.685 4.470 -0.001 0.000 0.270 76 S C 1.034 175.557 174.600 -0.128 0.000 1.346 76 S CA 0.073 58.195 58.200 -0.130 0.000 1.018 76 S CB 0.686 63.827 63.200 -0.099 0.000 0.899 76 S HN 0.833 nan 8.310 nan 0.000 0.542 77 N N 1.881 120.527 118.700 -0.090 0.000 2.094 77 N HA -0.160 4.579 4.740 -0.001 0.000 0.191 77 N C 2.061 177.544 175.510 -0.045 0.000 1.023 77 N CA 1.679 54.693 53.050 -0.060 0.000 0.857 77 N CB -1.380 37.082 38.487 -0.041 0.000 1.013 77 N HN 0.843 nan 8.380 nan 0.000 0.426 78 A N 1.588 124.380 122.820 -0.047 0.000 1.892 78 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 78 A C 1.895 179.458 177.584 -0.035 0.000 1.188 78 A CA 1.933 53.949 52.037 -0.035 0.000 0.631 78 A CB -0.535 18.442 19.000 -0.037 0.000 0.822 78 A HN 0.167 nan 8.150 nan 0.000 0.447 79 D N -0.496 119.865 120.400 -0.065 0.000 2.144 79 D HA -0.072 4.568 4.640 -0.001 0.000 0.200 79 D C 2.157 178.423 176.300 -0.058 0.000 0.978 79 D CA 1.374 55.331 54.000 -0.073 0.000 0.833 79 D CB -0.400 40.324 40.800 -0.127 0.000 0.961 79 D HN 0.234 nan 8.370 nan 0.000 0.470 80 V N 1.818 121.675 119.914 -0.096 0.000 2.255 80 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 80 V C 2.636 178.785 176.094 0.092 0.000 1.051 80 V CA 1.960 64.267 62.300 0.012 0.000 1.018 80 V CB -0.980 30.841 31.823 -0.003 0.000 0.641 80 V HN 0.177 nan 8.190 nan 0.000 0.445 81 A N -0.007 122.844 122.820 0.051 0.000 1.986 81 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 81 A C 2.391 180.011 177.584 0.061 0.000 1.171 81 A CA 2.271 54.343 52.037 0.058 0.000 0.640 81 A CB -0.756 18.262 19.000 0.031 0.000 0.811 81 A HN 0.629 nan 8.150 nan 0.000 0.451 82 A N -0.805 122.044 122.820 0.049 0.000 1.930 82 A HA 0.069 4.388 4.320 -0.001 0.000 0.217 82 A C 2.212 179.848 177.584 0.087 0.000 1.175 82 A CA 1.612 53.677 52.037 0.047 0.000 0.627 82 A CB -0.719 18.299 19.000 0.030 0.000 0.815 82 A HN 0.357 nan 8.150 nan 0.000 0.443 83 V N -0.235 119.772 119.914 0.155 0.000 2.307 83 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 83 V C 3.064 179.369 176.094 0.352 0.000 1.045 83 V CA 1.892 64.352 62.300 0.266 0.000 1.024 83 V CB -1.123 30.871 31.823 0.284 0.000 0.651 83 V HN 0.598 nan 8.190 nan 0.000 0.449 84 A N -0.216 122.768 122.820 0.273 0.000 1.902 84 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 84 A C 2.329 179.995 177.584 0.137 0.000 1.181 84 A CA 2.185 54.374 52.037 0.253 0.000 0.623 84 A CB -0.497 18.610 19.000 0.179 0.000 0.818 84 A HN 0.523 nan 8.150 nan 0.000 0.443 85 K N -0.350 120.096 120.400 0.076 0.000 2.211 85 K HA -0.007 4.312 4.320 -0.001 0.000 0.203 85 K C 1.947 178.509 176.600 -0.065 0.000 1.050 85 K CA 1.052 57.345 56.287 0.010 0.000 0.945 85 K CB -0.254 32.248 32.500 0.003 0.000 0.732 85 K HN 0.375 nan 8.250 nan 0.000 0.451 86 A N 0.046 122.798 122.820 -0.114 0.000 1.970 86 A HA -0.044 4.276 4.320 -0.001 0.000 0.216 86 A C 0.096 177.223 177.584 -0.762 0.000 1.170 86 A CA 0.751 52.532 52.037 -0.426 0.000 0.645 86 A CB -0.059 18.640 19.000 -0.501 0.000 0.816 86 A HN 0.363 nan 8.150 nan 0.000 0.447 87 Y N -1.097 119.266 120.300 0.106 0.000 2.584 87 Y HA 0.312 4.861 4.550 -0.001 0.000 0.358 87 Y C -2.083 173.760 175.900 -0.094 0.000 1.028 87 Y CA -2.348 55.739 58.100 -0.021 0.000 1.148 87 Y CB 0.808 39.250 38.460 -0.030 0.000 1.126 87 Y HN 0.171 nan 8.280 nan 0.000 0.658 88 P HA -0.059 nan 4.420 nan 0.000 0.226 88 P C 0.391 177.635 177.300 -0.093 0.000 1.153 88 P CA 1.248 64.332 63.100 -0.027 0.000 0.777 88 P CB 0.589 32.276 31.700 -0.022 0.000 0.794 89 D N -0.755 119.576 120.400 -0.115 0.000 2.348 89 D HA -0.001 4.638 4.640 -0.001 0.000 0.211 89 D C 1.695 177.856 176.300 -0.232 0.000 0.998 89 D CA 0.694 54.608 54.000 -0.143 0.000 0.873 89 D CB 0.199 40.928 40.800 -0.119 0.000 0.925 89 D HN 0.152 nan 8.370 nan 0.000 0.524 90 K N -0.508 119.681 120.400 -0.352 0.000 2.344 90 K HA 0.152 4.472 4.320 -0.001 0.000 0.200 90 K C -0.048 176.165 176.600 -0.645 0.000 1.132 90 K CA 0.334 56.278 56.287 -0.572 0.000 0.935 90 K CB 0.850 32.842 32.500 -0.846 0.000 1.089 90 K HN 0.013 nan 8.250 nan 0.000 0.496 91 F N 1.988 121.847 119.950 -0.151 0.000 2.493 91 F HA 0.335 4.861 4.527 -0.001 0.000 0.329 91 F C 0.284 175.928 175.800 -0.260 0.000 1.126 91 F CA -1.253 56.647 58.000 -0.166 0.000 0.937 91 F CB 1.064 40.050 39.000 -0.023 0.000 1.146 91 F HN -0.073 nan 8.300 nan 0.000 0.442 92 H N 3.668 122.847 119.070 0.182 0.000 2.604 92 H HA 0.274 4.829 4.556 -0.001 0.000 0.306 92 H C -2.460 172.912 175.328 0.073 0.000 1.075 92 H CA -1.781 54.319 56.048 0.087 0.000 1.357 92 H CB 1.287 31.051 29.762 0.004 0.000 1.426 92 H HN 0.261 nan 8.280 nan 0.000 0.470 93 P HA 0.104 nan 4.420 nan 0.000 0.279 93 P C -0.319 177.033 177.300 0.086 0.000 1.239 93 P CA -0.439 62.740 63.100 0.132 0.000 0.789 93 P CB 1.540 33.311 31.700 0.119 0.000 0.933 94 V N 2.988 122.943 119.914 0.068 0.000 2.448 94 V HA 0.530 4.650 4.120 -0.001 0.000 0.295 94 V C 0.891 177.012 176.094 0.045 0.000 1.025 94 V CA -0.545 61.781 62.300 0.044 0.000 0.859 94 V CB 1.755 33.590 31.823 0.020 0.000 0.988 94 V HN 0.748 nan 8.190 nan 0.000 0.431 95 G N 2.779 111.605 108.800 0.044 0.000 2.390 95 G HA2 0.475 4.435 3.960 -0.001 0.000 0.270 95 G HA3 0.475 4.435 3.960 -0.001 0.000 0.270 95 G C -0.162 174.763 174.900 0.042 0.000 1.211 95 G CA -0.138 44.981 45.100 0.033 0.000 0.842 95 G HN 0.640 nan 8.290 nan 0.000 0.519 96 S N 0.691 116.407 115.700 0.027 0.000 2.525 96 S HA 0.509 4.978 4.470 -0.001 0.000 0.290 96 S C -0.071 174.546 174.600 0.028 0.000 1.152 96 S CA -0.381 57.850 58.200 0.052 0.000 1.072 96 S CB 1.324 64.552 63.200 0.046 0.000 1.027 96 S HN 0.454 nan 8.310 nan 0.000 0.500 97 I N 2.358 122.971 120.570 0.072 0.000 2.354 97 I HA 0.372 4.541 4.170 -0.001 0.000 0.292 97 I C -0.051 176.033 176.117 -0.055 0.000 0.989 97 I CA -0.188 61.115 61.300 0.006 0.000 1.188 97 I CB 1.491 39.519 38.000 0.045 0.000 1.342 97 I HN 0.609 nan 8.210 nan 0.000 0.457 98 E N 6.092 126.071 120.200 -0.370 0.000 2.316 98 E HA 0.713 5.063 4.350 -0.001 0.000 0.254 98 E C -1.597 174.447 176.600 -0.926 0.000 0.902 98 E CA -0.526 55.280 56.400 -0.989 0.000 0.801 98 E CB 1.523 30.803 29.700 -0.701 0.000 1.270 98 E HN 0.712 nan 8.360 nan 0.000 0.414 99 A N 2.986 125.084 122.820 -1.204 0.000 2.455 99 A HA 0.737 5.057 4.320 -0.001 0.000 0.300 99 A C 0.071 177.437 177.584 -0.363 0.000 1.040 99 A CA 0.023 51.723 52.037 -0.563 0.000 0.697 99 A CB 1.508 20.309 19.000 -0.332 0.000 1.265 99 A HN 0.672 nan 8.150 nan 0.000 0.407 100 A N 1.295 123.990 122.820 -0.208 0.000 1.850 100 A HA 0.380 4.699 4.320 -0.001 0.000 0.212 100 A C 1.475 179.036 177.584 -0.040 0.000 1.208 100 A CA 2.042 54.028 52.037 -0.085 0.000 0.609 100 A CB -0.685 18.271 19.000 -0.073 0.000 0.860 100 A HN 1.687 nan 8.150 nan 0.000 0.448 101 T N -3.924 110.595 114.554 -0.058 0.000 2.944 101 T HA 0.446 4.795 4.350 -0.001 0.000 0.284 101 T C 0.731 175.405 174.700 -0.044 0.000 1.010 101 T CA -0.229 61.849 62.100 -0.037 0.000 1.025 101 T CB 1.667 70.512 68.868 -0.038 0.000 1.079 101 T HN 0.323 nan 8.240 nan 0.000 0.516 102 R N 0.407 120.889 120.500 -0.030 0.000 2.148 102 R HA -0.003 4.336 4.340 -0.001 0.000 0.223 102 R C 1.888 178.149 176.300 -0.065 0.000 1.088 102 R CA 0.789 56.865 56.100 -0.041 0.000 0.985 102 R CB -0.127 30.160 30.300 -0.022 0.000 0.880 102 R HN 0.632 nan 8.270 nan 0.000 0.451 103 K N 0.706 121.071 120.400 -0.058 0.000 2.002 103 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 103 K C 1.930 178.480 176.600 -0.082 0.000 1.048 103 K CA 1.756 58.003 56.287 -0.066 0.000 0.930 103 K CB -0.165 32.305 32.500 -0.051 0.000 0.714 103 K HN 0.345 nan 8.250 nan 0.000 0.438 104 E N 0.834 120.983 120.200 -0.085 0.000 2.049 104 E HA -0.222 4.128 4.350 -0.001 0.000 0.198 104 E C 2.104 178.631 176.600 -0.122 0.000 1.007 104 E CA 1.368 57.706 56.400 -0.104 0.000 0.809 104 E CB -0.219 29.408 29.700 -0.122 0.000 0.749 104 E HN 0.348 nan 8.360 nan 0.000 0.450 105 A N 0.948 123.693 122.820 -0.125 0.000 1.917 105 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 105 A C 2.098 179.595 177.584 -0.145 0.000 1.182 105 A CA 1.723 53.682 52.037 -0.130 0.000 0.633 105 A CB -0.343 18.596 19.000 -0.102 0.000 0.819 105 A HN 0.154 nan 8.150 nan 0.000 0.448 106 M N -0.902 118.602 119.600 -0.160 0.000 2.388 106 M HA 0.104 4.583 4.480 -0.001 0.000 0.265 106 M C 2.397 178.603 176.300 -0.158 0.000 1.088 106 M CA 1.094 56.267 55.300 -0.212 0.000 1.134 106 M CB -1.524 30.932 32.600 -0.241 0.000 1.384 106 M HN 0.467 nan 8.290 nan 0.000 0.447 107 A N 0.106 122.856 122.820 -0.117 0.000 1.969 107 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 107 A C 2.144 179.675 177.584 -0.087 0.000 1.169 107 A CA 1.332 53.315 52.037 -0.091 0.000 0.635 107 A CB -0.528 18.425 19.000 -0.078 0.000 0.810 107 A HN 0.581 nan 8.150 nan 0.000 0.445 108 Q N -1.805 117.936 119.800 -0.099 0.000 2.187 108 Q HA -0.066 4.274 4.340 -0.001 0.000 0.199 108 Q C 2.032 177.991 176.000 -0.067 0.000 0.957 108 Q CA 1.403 57.154 55.803 -0.086 0.000 0.857 108 Q CB -0.205 28.472 28.738 -0.102 0.000 0.929 108 Q HN 0.683 nan 8.270 nan 0.000 0.453 109 M N 0.523 120.069 119.600 -0.089 0.000 2.229 109 M HA -0.190 4.289 4.480 -0.001 0.000 0.264 109 M C 1.956 178.236 176.300 -0.034 0.000 1.063 109 M CA 1.584 56.845 55.300 -0.065 0.000 1.114 109 M CB 0.044 32.550 32.600 -0.157 0.000 1.387 109 M HN -0.026 nan 8.290 nan 0.000 0.420 110 Q N 0.545 120.309 119.800 -0.059 0.000 2.079 110 Q HA -0.196 4.144 4.340 -0.001 0.000 0.200 110 Q C 1.989 177.983 176.000 -0.010 0.000 0.974 110 Q CA 2.334 58.120 55.803 -0.027 0.000 0.840 110 Q CB -0.423 28.289 28.738 -0.043 0.000 0.898 110 Q HN 0.742 nan 8.270 nan 0.000 0.430 111 E N -0.522 119.665 120.200 -0.023 0.000 2.077 111 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 111 E C 1.992 178.590 176.600 -0.003 0.000 0.989 111 E CA 1.168 57.558 56.400 -0.017 0.000 0.800 111 E CB -0.195 29.486 29.700 -0.031 0.000 0.746 111 E HN 0.467 nan 8.360 nan 0.000 0.452 112 I N 1.092 121.662 120.570 0.001 0.000 2.118 112 I HA -0.353 3.816 4.170 -0.001 0.000 0.241 112 I C 2.525 178.663 176.117 0.034 0.000 1.070 112 I CA 1.187 62.498 61.300 0.018 0.000 1.327 112 I CB -0.275 37.741 38.000 0.027 0.000 1.034 112 I HN 0.221 nan 8.210 nan 0.000 0.405 113 L N 0.055 121.306 121.223 0.047 0.000 2.017 113 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 113 L C 2.198 179.093 176.870 0.041 0.000 1.073 113 L CA 1.370 56.245 54.840 0.058 0.000 0.745 113 L CB -0.809 41.302 42.059 0.086 0.000 0.894 113 L HN 0.269 nan 8.230 nan 0.000 0.432 114 D N 0.294 120.711 120.400 0.030 0.000 2.149 114 D HA -0.153 4.487 4.640 -0.001 0.000 0.198 114 D C 2.148 178.459 176.300 0.018 0.000 0.990 114 D CA 1.134 55.146 54.000 0.020 0.000 0.839 114 D CB -0.218 40.588 40.800 0.011 0.000 0.948 114 D HN 0.271 nan 8.370 nan 0.000 0.460 115 L N -0.340 120.893 121.223 0.017 0.000 2.622 115 L HA 0.070 4.410 4.340 -0.001 0.000 0.233 115 L C 1.632 178.518 176.870 0.028 0.000 1.156 115 L CA 0.464 55.315 54.840 0.019 0.000 0.866 115 L CB -0.461 41.607 42.059 0.015 0.000 0.980 115 L HN 0.152 nan 8.230 nan 0.000 0.448 116 G N 0.457 109.275 108.800 0.031 0.000 2.189 116 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.267 116 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.267 116 G C 0.379 175.306 174.900 0.045 0.000 0.975 116 G CA 0.128 45.250 45.100 0.037 0.000 0.644 116 G HN 0.350 nan 8.290 nan 0.000 0.537 117 I N -0.045 120.553 120.570 0.047 0.000 2.638 117 I HA 0.362 4.532 4.170 -0.001 0.000 0.286 117 I C 1.465 177.613 176.117 0.052 0.000 1.088 117 I CA -0.340 60.992 61.300 0.053 0.000 1.397 117 I CB 0.851 38.880 38.000 0.049 0.000 1.414 117 I HN -0.028 nan 8.210 nan 0.000 0.566 118 R N 5.098 125.628 120.500 0.050 0.000 2.539 118 R HA 0.442 4.782 4.340 -0.001 0.000 0.342 118 R C -0.536 175.789 176.300 0.042 0.000 0.941 118 R CA 0.015 56.142 56.100 0.044 0.000 1.146 118 R CB 0.621 30.940 30.300 0.032 0.000 1.541 118 R HN 0.506 nan 8.270 nan 0.000 0.525 119 I N 0.923 121.520 120.570 0.045 0.000 2.465 119 I HA 0.325 4.494 4.170 -0.001 0.000 0.291 119 I C -0.350 175.803 176.117 0.061 0.000 1.014 119 I CA -1.133 60.195 61.300 0.047 0.000 1.093 119 I CB 2.798 40.817 38.000 0.032 0.000 1.267 119 I HN -0.328 nan 8.210 nan 0.000 0.431 120 V N 5.459 125.419 119.914 0.077 0.000 2.732 120 V HA 0.572 4.692 4.120 -0.001 0.000 0.310 120 V C -0.953 175.201 176.094 0.099 0.000 1.053 120 V CA -0.257 62.097 62.300 0.089 0.000 0.957 120 V CB 2.097 33.985 31.823 0.108 0.000 1.018 120 V HN 0.863 nan 8.190 nan 0.000 0.452 121 N N 4.302 123.064 118.700 0.104 0.000 2.284 121 N HA 0.603 5.343 4.740 -0.001 0.000 0.300 121 N C -1.665 173.940 175.510 0.158 0.000 1.047 121 N CA -0.486 52.634 53.050 0.117 0.000 0.821 121 N CB 1.657 40.200 38.487 0.093 0.000 1.337 121 N HN 0.731 nan 8.380 nan 0.000 0.482 122 L N 2.144 123.471 121.223 0.174 0.000 2.385 122 L HA 0.478 4.818 4.340 -0.001 0.000 0.273 122 L C -0.349 176.608 176.870 0.145 0.000 0.990 122 L CA -0.473 54.499 54.840 0.221 0.000 0.821 122 L CB 2.021 44.207 42.059 0.210 0.000 1.279 122 L HN 0.610 nan 8.230 nan 0.000 0.412 123 E N 3.801 124.092 120.200 0.152 0.000 4.052 123 E HA 0.160 4.510 4.350 -0.001 0.000 0.219 123 E C -1.976 174.391 176.600 -0.388 0.000 1.166 123 E CA -1.362 55.038 56.400 0.001 0.000 1.338 123 E CB 0.962 30.724 29.700 0.102 0.000 1.212 123 E HN 0.397 nan 8.360 nan 0.000 0.432 124 P HA -0.109 nan 4.420 nan 0.000 0.225 124 P C 1.346 178.124 177.300 -0.869 0.000 1.148 124 P CA 0.793 62.904 63.100 -1.649 0.000 0.779 124 P CB 0.214 31.213 31.700 -1.168 0.000 0.780 125 G N 0.391 108.939 108.800 -0.420 0.000 2.572 125 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.216 125 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.216 125 G C 1.199 175.894 174.900 -0.343 0.000 1.133 125 G CA 0.603 45.489 45.100 -0.356 0.000 0.791 125 G HN 0.371 nan 8.290 nan 0.000 0.538 126 V N -4.627 115.171 119.914 -0.194 0.000 3.376 126 V HA 0.396 4.515 4.120 -0.001 0.000 0.313 126 V C 0.344 176.535 176.094 0.160 0.000 1.393 126 V CA -1.460 60.822 62.300 -0.031 0.000 1.125 126 V CB -0.807 31.033 31.823 0.028 0.000 1.037 126 V HN 0.118 nan 8.190 nan 0.000 0.440 127 W N 0.526 121.788 121.300 -0.064 0.000 2.126 127 W HA 0.665 5.325 4.660 -0.001 0.000 0.346 127 W C 1.804 178.291 176.519 -0.054 0.000 1.279 127 W CA -0.539 56.777 57.345 -0.048 0.000 1.259 127 W CB 0.555 29.994 29.460 -0.034 0.000 1.133 127 W HN 0.190 nan 8.180 nan 0.000 0.592 128 A N 1.456 124.382 122.820 0.177 0.000 1.915 128 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 128 A C 0.978 178.616 177.584 0.091 0.000 1.198 128 A CA 1.895 53.982 52.037 0.082 0.000 0.647 128 A CB -1.051 17.964 19.000 0.025 0.000 0.825 128 A HN 0.469 nan 8.150 nan 0.000 0.456 129 T N 1.993 116.635 114.554 0.147 0.000 2.947 129 T HA 0.504 4.854 4.350 -0.001 0.000 0.337 129 T C -2.799 171.993 174.700 0.153 0.000 1.139 129 T CA -1.190 60.986 62.100 0.127 0.000 0.992 129 T CB 1.336 70.281 68.868 0.128 0.000 1.043 129 T HN 0.173 nan 8.240 nan 0.000 0.498 130 P HA 0.405 nan 4.420 nan 0.000 0.272 130 P C -0.358 176.930 177.300 -0.021 0.000 1.223 130 P CA -0.590 62.476 63.100 -0.057 0.000 0.784 130 P CB 0.559 32.120 31.700 -0.232 0.000 0.923 131 M N -0.346 119.191 119.600 -0.106 0.000 2.622 131 M HA 0.498 4.978 4.480 -0.001 0.000 0.276 131 M C -1.080 175.108 176.300 -0.186 0.000 1.265 131 M CA -0.913 54.318 55.300 -0.115 0.000 0.850 131 M CB 1.954 34.509 32.600 -0.074 0.000 1.720 131 M HN 0.156 nan 8.290 nan 0.000 0.465 132 H N 1.403 120.389 119.070 -0.140 0.000 2.551 132 H HA 0.229 4.784 4.556 -0.001 0.000 0.358 132 H C 1.324 176.568 175.328 -0.141 0.000 1.151 132 H CA 0.190 56.047 56.048 -0.318 0.000 1.374 132 H CB 2.039 31.374 29.762 -0.711 0.000 1.473 132 H HN 0.745 nan 8.280 nan 0.000 0.574 133 V N 0.090 120.041 119.914 0.063 0.000 2.568 133 V HA -0.213 3.906 4.120 -0.001 0.000 0.253 133 V C 1.180 177.484 176.094 0.351 0.000 1.072 133 V CA 2.031 64.441 62.300 0.183 0.000 1.084 133 V CB -0.421 31.509 31.823 0.179 0.000 0.676 133 V HN 0.739 nan 8.190 nan 0.000 0.469 134 D N -0.377 120.213 120.400 0.317 0.000 2.370 134 D HA 0.034 4.674 4.640 -0.001 0.000 0.230 134 D C 0.446 176.918 176.300 0.287 0.000 1.143 134 D CA -0.335 53.929 54.000 0.439 0.000 0.834 134 D CB -0.717 40.291 40.800 0.348 0.000 0.944 134 D HN 0.549 nan 8.370 nan 0.000 0.504 135 D N 1.846 122.373 120.400 0.211 0.000 2.458 135 D HA -0.078 4.562 4.640 -0.001 0.000 0.243 135 D C 1.755 178.101 176.300 0.076 0.000 1.146 135 D CA -0.104 53.958 54.000 0.103 0.000 0.877 135 D CB 1.092 41.933 40.800 0.067 0.000 1.176 135 D HN 0.258 nan 8.370 nan 0.000 0.461 136 R N 4.072 124.533 120.500 -0.066 0.000 2.119 136 R HA -0.223 4.116 4.340 -0.001 0.000 0.246 136 R C 1.697 178.020 176.300 0.040 0.000 1.146 136 R CA 1.198 57.215 56.100 -0.138 0.000 0.962 136 R CB -0.353 29.876 30.300 -0.117 0.000 0.863 136 R HN 0.407 nan 8.270 nan 0.000 0.442 137 R N 0.651 121.186 120.500 0.059 0.000 2.193 137 R HA 0.003 4.343 4.340 -0.001 0.000 0.229 137 R C 2.079 178.425 176.300 0.076 0.000 1.110 137 R CA 1.231 57.376 56.100 0.075 0.000 0.988 137 R CB -0.229 30.119 30.300 0.079 0.000 0.871 137 R HN 0.339 nan 8.270 nan 0.000 0.458 138 L N -1.287 119.985 121.223 0.081 0.000 2.509 138 L HA 0.007 4.346 4.340 -0.001 0.000 0.222 138 L C 1.419 178.129 176.870 -0.267 0.000 1.123 138 L CA 0.156 54.909 54.840 -0.145 0.000 0.856 138 L CB -0.161 41.745 42.059 -0.254 0.000 0.985 138 L HN 0.081 nan 8.230 nan 0.000 0.456 139 Y N 0.919 121.163 120.300 -0.093 0.000 2.207 139 Y HA -0.135 4.414 4.550 -0.001 0.000 0.287 139 Y C -0.080 175.875 175.900 0.092 0.000 1.156 139 Y CA 0.951 59.132 58.100 0.134 0.000 1.182 139 Y CB -1.887 36.781 38.460 0.347 0.000 0.979 139 Y HN 0.177 nan 8.280 nan 0.000 0.521 140 P HA -0.197 nan 4.420 nan 0.000 0.216 140 P C 1.917 179.232 177.300 0.024 0.000 1.153 140 P CA 1.232 64.396 63.100 0.106 0.000 0.858 140 P CB -0.106 31.633 31.700 0.065 0.000 0.789 141 L N -1.588 119.574 121.223 -0.102 0.000 2.012 141 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 141 L C 2.216 179.020 176.870 -0.110 0.000 1.073 141 L CA 1.997 56.760 54.840 -0.128 0.000 0.748 141 L CB -1.509 40.401 42.059 -0.248 0.000 0.891 141 L HN -0.061 nan 8.230 nan 0.000 0.431 142 Y N -0.265 119.835 120.300 -0.333 0.000 2.224 142 Y HA -0.085 4.465 4.550 -0.001 0.000 0.289 142 Y C 2.574 178.063 175.900 -0.686 0.000 1.146 142 Y CA 0.700 58.345 58.100 -0.758 0.000 1.182 142 Y CB -1.563 35.931 38.460 -1.610 0.000 0.983 142 Y HN 0.288 nan 8.280 nan 0.000 0.524 143 A N -0.117 122.562 122.820 -0.235 0.000 1.877 143 A HA -0.232 4.087 4.320 -0.001 0.000 0.216 143 A C 2.192 179.866 177.584 0.150 0.000 1.186 143 A CA 1.611 53.748 52.037 0.165 0.000 0.620 143 A CB -1.388 17.808 19.000 0.326 0.000 0.822 143 A HN 0.424 nan 8.150 nan 0.000 0.443 144 F N 0.579 120.528 119.950 -0.002 0.000 2.095 144 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 144 F C 2.508 178.309 175.800 0.001 0.000 1.104 144 F CA 1.806 59.810 58.000 0.007 0.000 1.232 144 F CB -0.662 38.335 39.000 -0.006 0.000 0.987 144 F HN 0.316 nan 8.300 nan 0.000 0.475 145 C N 0.275 119.629 119.300 0.090 0.000 2.429 145 C HA -0.180 4.280 4.460 -0.001 0.000 0.277 145 C C 2.754 177.700 174.990 -0.074 0.000 1.262 145 C CA 1.375 60.384 59.018 -0.015 0.000 1.733 145 C CB -1.241 26.547 27.740 0.080 0.000 2.010 145 C HN 0.607 nan 8.230 nan 0.000 0.483 146 E N 0.909 121.087 120.200 -0.037 0.000 2.051 146 E HA -0.233 4.117 4.350 -0.001 0.000 0.192 146 E C 1.452 178.042 176.600 -0.015 0.000 0.991 146 E CA 1.462 57.867 56.400 0.009 0.000 0.799 146 E CB -0.145 29.630 29.700 0.125 0.000 0.748 146 E HN 0.544 nan 8.360 nan 0.000 0.449 147 D N 0.270 120.648 120.400 -0.036 0.000 2.218 147 D HA -0.108 4.532 4.640 -0.001 0.000 0.204 147 D C 1.132 177.347 176.300 -0.141 0.000 0.976 147 D CA 0.724 54.687 54.000 -0.062 0.000 0.853 147 D CB -0.200 40.574 40.800 -0.042 0.000 0.939 147 D HN 0.188 nan 8.370 nan 0.000 0.481 148 N N -0.262 118.285 118.700 -0.254 0.000 2.270 148 N HA 0.086 4.825 4.740 -0.001 0.000 0.198 148 N C 0.987 176.403 175.510 -0.157 0.000 1.117 148 N CA 0.494 53.379 53.050 -0.275 0.000 0.845 148 N CB 1.257 39.419 38.487 -0.542 0.000 0.980 148 N HN 0.124 nan 8.380 nan 0.000 0.486 149 G N 1.602 110.342 108.800 -0.100 0.000 2.198 149 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.260 149 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.260 149 G C 0.023 174.897 174.900 -0.043 0.000 1.025 149 G CA -0.049 45.020 45.100 -0.052 0.000 0.769 149 G HN 0.344 nan 8.290 nan 0.000 0.507 150 I N 1.433 121.971 120.570 -0.054 0.000 2.352 150 I HA 0.286 4.455 4.170 -0.001 0.000 0.290 150 I C -1.857 174.263 176.117 0.005 0.000 1.036 150 I CA -2.355 58.934 61.300 -0.018 0.000 1.336 150 I CB 1.378 39.379 38.000 0.001 0.000 1.407 150 I HN -0.116 nan 8.210 nan 0.000 0.497 151 P HA 0.174 nan 4.420 nan 0.000 0.275 151 P C -0.885 176.440 177.300 0.042 0.000 1.227 151 P CA -0.229 62.878 63.100 0.010 0.000 0.781 151 P CB 0.969 32.664 31.700 -0.008 0.000 0.906 152 V N 5.085 125.026 119.914 0.045 0.000 2.378 152 V HA 0.319 4.438 4.120 -0.001 0.000 0.288 152 V C 0.305 176.450 176.094 0.084 0.000 1.016 152 V CA -0.511 61.836 62.300 0.077 0.000 0.840 152 V CB 1.164 33.037 31.823 0.084 0.000 0.994 152 V HN 0.423 nan 8.190 nan 0.000 0.431 153 I N 6.796 127.432 120.570 0.109 0.000 2.352 153 I HA 0.405 4.574 4.170 -0.001 0.000 0.290 153 I C 0.225 176.410 176.117 0.114 0.000 1.036 153 I CA 0.070 61.444 61.300 0.122 0.000 1.336 153 I CB 0.860 38.949 38.000 0.148 0.000 1.407 153 I HN 0.647 nan 8.210 nan 0.000 0.497 154 M N 5.989 125.651 119.600 0.103 0.000 2.321 154 M HA 0.507 4.987 4.480 -0.001 0.000 0.315 154 M C -0.816 175.542 176.300 0.098 0.000 1.052 154 M CA -0.723 54.641 55.300 0.106 0.000 0.936 154 M CB 2.260 34.926 32.600 0.111 0.000 1.639 154 M HN 0.482 nan 8.290 nan 0.000 0.433 155 M N 4.468 124.122 119.600 0.090 0.000 2.538 155 M HA 0.144 4.624 4.480 -0.001 0.000 0.327 155 M C 0.055 176.449 176.300 0.157 0.000 1.545 155 M CA 0.501 55.864 55.300 0.105 0.000 1.380 155 M CB 0.285 32.945 32.600 0.101 0.000 1.657 155 M HN 0.981 nan 8.290 nan 0.000 0.459 156 T N 0.270 114.942 114.554 0.198 0.000 3.145 156 T HA 0.500 4.849 4.350 -0.001 0.000 0.281 156 T C 0.300 175.180 174.700 0.300 0.000 1.003 156 T CA -0.212 62.025 62.100 0.228 0.000 0.901 156 T CB 0.303 69.284 68.868 0.188 0.000 1.112 156 T HN 0.618 nan 8.240 nan 0.000 0.535 157 G N -0.968 108.055 108.800 0.373 0.000 2.798 157 G HA2 0.687 4.646 3.960 -0.001 0.000 0.286 157 G HA3 0.687 4.646 3.960 -0.001 0.000 0.286 157 G C 0.344 175.506 174.900 0.437 0.000 1.389 157 G CA -0.182 45.172 45.100 0.422 0.000 0.894 157 G HN 0.916 nan 8.290 nan 0.000 0.488 158 G N 0.336 109.283 108.800 0.244 0.000 2.547 158 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.271 158 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.271 158 G C 0.021 175.067 174.900 0.244 0.000 1.209 158 G CA 0.214 45.395 45.100 0.135 0.000 0.959 158 G HN 1.057 nan 8.290 nan 0.000 0.563 159 N N 1.990 120.843 118.700 0.255 0.000 3.298 159 N HA 0.491 5.230 4.740 -0.001 0.000 0.292 159 N C 1.217 176.824 175.510 0.162 0.000 1.271 159 N CA 0.776 53.941 53.050 0.193 0.000 1.184 159 N CB 0.611 39.193 38.487 0.158 0.000 1.452 159 N HN 0.929 nan 8.380 nan 0.000 0.534 160 A N -0.535 122.402 122.820 0.195 0.000 2.119 160 A HA 0.360 4.679 4.320 -0.001 0.000 0.216 160 A C 1.131 178.737 177.584 0.037 0.000 1.152 160 A CA 0.941 53.079 52.037 0.167 0.000 0.708 160 A CB 0.162 19.303 19.000 0.235 0.000 0.805 160 A HN 0.462 nan 8.150 nan 0.000 0.460 161 G N -2.244 106.539 108.800 -0.029 0.000 2.682 161 G HA2 0.464 4.423 3.960 -0.001 0.000 0.303 161 G HA3 0.464 4.423 3.960 -0.001 0.000 0.303 161 G C -2.470 172.255 174.900 -0.291 0.000 1.341 161 G CA -0.107 44.747 45.100 -0.410 0.000 0.784 161 G HN -0.150 nan 8.290 nan 0.000 0.497 162 P HA 0.091 nan 4.420 nan 0.000 0.225 162 P C -0.194 177.105 177.300 -0.003 0.000 1.148 162 P CA 1.421 64.414 63.100 -0.178 0.000 0.779 162 P CB 0.012 31.593 31.700 -0.197 0.000 0.780 163 D N -3.011 117.459 120.400 0.116 0.000 2.643 163 D HA 0.104 4.744 4.640 -0.001 0.000 0.283 163 D C 0.590 177.085 176.300 0.324 0.000 1.242 163 D CA -0.889 53.243 54.000 0.219 0.000 0.863 163 D CB -0.087 40.844 40.800 0.219 0.000 1.382 163 D HN -0.215 nan 8.370 nan 0.000 0.444 164 I N 0.123 120.854 120.570 0.270 0.000 2.700 164 I HA -0.219 3.950 4.170 -0.001 0.000 0.261 164 I C 1.762 178.117 176.117 0.397 0.000 1.219 164 I CA 1.889 63.380 61.300 0.319 0.000 1.463 164 I CB -0.105 38.042 38.000 0.245 0.000 1.092 164 I HN 0.682 nan 8.210 nan 0.000 0.452 165 T N -2.120 112.636 114.554 0.336 0.000 2.881 165 T HA -0.252 4.097 4.350 -0.001 0.000 0.270 165 T C 1.556 176.382 174.700 0.210 0.000 1.068 165 T CA 1.196 63.425 62.100 0.216 0.000 1.131 165 T CB -0.800 68.138 68.868 0.118 0.000 0.871 165 T HN 0.457 nan 8.240 nan 0.000 0.479 166 Y N 2.508 122.985 120.300 0.296 0.000 2.616 166 Y HA 0.059 4.609 4.550 -0.001 0.000 0.296 166 Y C 2.707 178.735 175.900 0.213 0.000 1.154 166 Y CA 1.018 59.261 58.100 0.238 0.000 1.325 166 Y CB -0.235 38.274 38.460 0.083 0.000 1.007 166 Y HN 0.509 nan 8.280 nan 0.000 0.542 167 T N -3.915 110.844 114.554 0.342 0.000 3.044 167 T HA 0.055 4.405 4.350 -0.001 0.000 0.260 167 T C 0.510 175.148 174.700 -0.104 0.000 1.019 167 T CA -0.465 61.801 62.100 0.276 0.000 0.921 167 T CB -0.277 68.856 68.868 0.443 0.000 1.053 167 T HN 0.054 nan 8.240 nan 0.000 0.533 168 N N 3.549 122.082 118.700 -0.279 0.000 2.357 168 N HA 0.012 4.752 4.740 -0.001 0.000 0.257 168 N C -1.501 173.615 175.510 -0.656 0.000 1.250 168 N CA -0.854 51.613 53.050 -0.972 0.000 0.862 168 N CB 1.444 39.499 38.487 -0.721 0.000 1.066 168 N HN 0.117 nan 8.380 nan 0.000 0.468 169 P HA -0.111 nan 4.420 nan 0.000 0.226 169 P C 0.851 177.993 177.300 -0.263 0.000 1.153 169 P CA 0.937 63.846 63.100 -0.319 0.000 0.777 169 P CB 0.070 31.656 31.700 -0.190 0.000 0.794 170 E N -0.209 119.742 120.200 -0.415 0.000 2.204 170 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 170 E C 1.559 177.980 176.600 -0.299 0.000 0.990 170 E CA 0.994 57.176 56.400 -0.363 0.000 0.821 170 E CB -0.859 28.573 29.700 -0.447 0.000 0.750 170 E HN 0.362 nan 8.360 nan 0.000 0.477 171 H N 0.712 119.695 119.070 -0.145 0.000 2.333 171 H HA 0.014 4.569 4.556 -0.001 0.000 0.302 171 H C 2.322 177.654 175.328 0.007 0.000 1.075 171 H CA 1.316 57.323 56.048 -0.069 0.000 1.348 171 H CB -0.149 29.563 29.762 -0.083 0.000 1.393 171 H HN 0.255 nan 8.280 nan 0.000 0.509 172 I N 0.982 121.620 120.570 0.112 0.000 2.439 172 I HA -0.208 3.962 4.170 -0.001 0.000 0.251 172 I C 2.072 178.214 176.117 0.041 0.000 1.139 172 I CA 1.115 62.459 61.300 0.073 0.000 1.438 172 I CB 0.016 38.059 38.000 0.072 0.000 1.085 172 I HN 0.058 nan 8.210 nan 0.000 0.427 173 D N 0.715 121.125 120.400 0.016 0.000 2.097 173 D HA -0.196 4.443 4.640 -0.001 0.000 0.197 173 D C 2.329 178.645 176.300 0.026 0.000 0.984 173 D CA 1.354 55.358 54.000 0.006 0.000 0.826 173 D CB 0.052 40.845 40.800 -0.012 0.000 0.973 173 D HN 0.132 nan 8.370 nan 0.000 0.460 174 R N -0.199 120.326 120.500 0.042 0.000 2.112 174 R HA -0.149 4.190 4.340 -0.001 0.000 0.242 174 R C 2.417 178.808 176.300 0.152 0.000 1.137 174 R CA 1.514 57.671 56.100 0.095 0.000 0.944 174 R CB -0.660 29.716 30.300 0.127 0.000 0.857 174 R HN 0.158 nan 8.270 nan 0.000 0.435 175 V N 1.558 121.572 119.914 0.166 0.000 2.287 175 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 175 V C 2.326 178.463 176.094 0.072 0.000 1.053 175 V CA 1.890 64.264 62.300 0.124 0.000 1.027 175 V CB -0.479 31.284 31.823 -0.100 0.000 0.646 175 V HN 0.286 nan 8.190 nan 0.000 0.447 176 L N 0.438 121.675 121.223 0.024 0.000 2.046 176 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 176 L C 2.663 179.541 176.870 0.012 0.000 1.077 176 L CA 1.765 56.616 54.840 0.018 0.000 0.747 176 L CB -1.202 40.861 42.059 0.006 0.000 0.896 176 L HN 0.447 nan 8.230 nan 0.000 0.432 177 G N -0.650 108.154 108.800 0.005 0.000 2.432 177 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.219 177 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.219 177 G C 1.126 175.988 174.900 -0.064 0.000 1.135 177 G CA 0.801 45.892 45.100 -0.016 0.000 0.767 177 G HN 0.304 nan 8.290 nan 0.000 0.550 178 D N -0.509 119.828 120.400 -0.105 0.000 2.346 178 D HA 0.103 4.743 4.640 -0.001 0.000 0.206 178 D C -0.134 175.694 176.300 -0.786 0.000 1.001 178 D CA 0.234 54.029 54.000 -0.341 0.000 0.871 178 D CB 0.178 40.835 40.800 -0.239 0.000 0.943 178 D HN 0.324 nan 8.370 nan 0.000 0.518 179 F N 0.581 120.486 119.950 -0.075 0.000 2.622 179 F HA 0.270 4.797 4.527 -0.001 0.000 0.338 179 F C -1.754 174.011 175.800 -0.059 0.000 1.334 179 F CA -1.839 56.112 58.000 -0.082 0.000 1.179 179 F CB 1.759 40.671 39.000 -0.147 0.000 1.471 179 F HN -0.204 nan 8.300 nan 0.000 0.576 180 P HA -0.058 nan 4.420 nan 0.000 0.233 180 P C 0.283 177.607 177.300 0.040 0.000 1.167 180 P CA 1.176 64.290 63.100 0.023 0.000 0.770 180 P CB 0.442 32.139 31.700 -0.005 0.000 0.837 181 D N -0.645 119.793 120.400 0.064 0.000 2.440 181 D HA 0.125 4.764 4.640 -0.001 0.000 0.216 181 D C 0.333 176.672 176.300 0.064 0.000 1.150 181 D CA -0.202 53.832 54.000 0.056 0.000 0.832 181 D CB 0.519 41.347 40.800 0.047 0.000 0.992 181 D HN 0.175 nan 8.370 nan 0.000 0.502 182 L N 1.206 122.476 121.223 0.078 0.000 2.289 182 L HA 0.316 4.655 4.340 -0.001 0.000 0.285 182 L C -0.148 176.747 176.870 0.041 0.000 1.049 182 L CA 0.006 54.873 54.840 0.046 0.000 0.804 182 L CB 1.606 43.675 42.059 0.015 0.000 1.195 182 L HN -0.298 nan 8.230 nan 0.000 0.428 183 T N 4.902 119.479 114.554 0.039 0.000 2.737 183 T HA 0.463 4.812 4.350 -0.001 0.000 0.296 183 T C -0.391 174.333 174.700 0.040 0.000 0.922 183 T CA -0.178 61.961 62.100 0.065 0.000 1.079 183 T CB 0.419 69.305 68.868 0.030 0.000 0.892 183 T HN 0.404 nan 8.240 nan 0.000 0.514 184 V N 4.745 124.708 119.914 0.082 0.000 2.540 184 V HA 0.422 4.542 4.120 -0.001 0.000 0.302 184 V C -0.173 175.985 176.094 0.106 0.000 1.035 184 V CA -0.846 61.488 62.300 0.056 0.000 0.873 184 V CB 2.105 33.938 31.823 0.017 0.000 0.992 184 V HN 0.636 nan 8.190 nan 0.000 0.428 185 V N 3.493 123.447 119.914 0.068 0.000 2.347 185 V HA 0.345 4.464 4.120 -0.001 0.000 0.280 185 V C 0.530 176.680 176.094 0.094 0.000 1.021 185 V CA -0.284 62.059 62.300 0.070 0.000 0.847 185 V CB 1.747 33.578 31.823 0.014 0.000 0.990 185 V HN 0.896 nan 8.190 nan 0.000 0.444 186 S N 4.637 120.406 115.700 0.114 0.000 2.405 186 S HA 0.239 4.708 4.470 -0.001 0.000 0.291 186 S C 0.538 175.212 174.600 0.123 0.000 1.137 186 S CA -0.652 57.627 58.200 0.132 0.000 1.061 186 S CB -0.034 63.270 63.200 0.173 0.000 1.001 186 S HN 0.957 nan 8.310 nan 0.000 0.507 187 S N 5.003 120.751 115.700 0.081 0.000 2.548 187 S HA 0.346 4.815 4.470 -0.001 0.000 0.277 187 S C 0.259 174.870 174.600 0.019 0.000 1.315 187 S CA -0.421 57.766 58.200 -0.021 0.000 1.050 187 S CB 0.160 63.279 63.200 -0.135 0.000 0.918 187 S HN 0.915 nan 8.310 nan 0.000 0.497 188 H N 1.106 120.316 119.070 0.234 0.000 3.641 188 H HA -0.183 4.372 4.556 -0.001 0.000 0.193 188 H C 1.321 176.868 175.328 0.366 0.000 1.013 188 H CA 1.073 57.337 56.048 0.360 0.000 1.212 188 H CB -1.798 28.257 29.762 0.490 0.000 1.089 188 H HN 1.765 nan 8.280 nan 0.000 0.339 189 G N 0.912 109.934 108.800 0.370 0.000 2.153 189 G HA2 -0.433 3.526 3.960 -0.001 0.000 0.252 189 G HA3 -0.433 3.526 3.960 -0.001 0.000 0.252 189 G C 0.526 175.742 174.900 0.527 0.000 0.994 189 G CA 1.350 46.684 45.100 0.389 0.000 0.698 189 G HN 0.815 nan 8.290 nan 0.000 0.521 190 N N -3.059 115.911 118.700 0.449 0.000 2.741 190 N HA -0.214 4.525 4.740 -0.001 0.000 0.251 190 N C 0.374 176.176 175.510 0.488 0.000 1.112 190 N CA 1.295 54.596 53.050 0.418 0.000 0.750 190 N CB -1.091 37.591 38.487 0.325 0.000 1.119 190 N HN 0.970 nan 8.380 nan 0.000 0.561 191 W N 1.385 122.887 121.300 0.337 0.000 2.223 191 W HA 0.222 4.881 4.660 -0.001 0.000 0.334 191 W C -1.761 174.797 176.519 0.066 0.000 1.334 191 W CA -1.183 56.286 57.345 0.207 0.000 1.246 191 W CB 0.763 30.305 29.460 0.137 0.000 1.184 191 W HN 0.081 nan 8.180 nan 0.000 0.563 192 P HA 0.074 nan 4.420 nan 0.000 0.272 192 P C -0.658 176.237 177.300 -0.675 0.000 1.408 192 P CA 0.157 62.370 63.100 -1.478 0.000 0.996 192 P CB -0.084 30.459 31.700 -1.929 0.000 1.481 193 W N 0.681 121.839 121.300 -0.236 0.000 1.496 193 W HA 0.167 4.827 4.660 -0.001 0.000 0.422 193 W C 1.298 177.777 176.519 -0.068 0.000 0.638 193 W CA -0.285 56.986 57.345 -0.124 0.000 2.105 193 W CB -0.491 28.934 29.460 -0.059 0.000 1.639 193 W HN -0.245 nan 8.180 nan 0.000 0.304 194 V N 0.539 120.460 119.914 0.013 0.000 2.488 194 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 194 V C 2.267 178.318 176.094 -0.072 0.000 1.046 194 V CA 1.702 63.943 62.300 -0.097 0.000 1.053 194 V CB -0.471 31.183 31.823 -0.281 0.000 0.679 194 V HN 0.380 nan 8.190 nan 0.000 0.458 195 Q N 0.081 119.866 119.800 -0.025 0.000 2.045 195 Q HA -0.292 4.047 4.340 -0.001 0.000 0.206 195 Q C 2.316 178.355 176.000 0.065 0.000 0.991 195 Q CA 2.138 57.943 55.803 0.004 0.000 0.851 195 Q CB -0.239 28.500 28.738 0.002 0.000 0.911 195 Q HN 0.627 nan 8.270 nan 0.000 0.418 196 E N 0.815 121.083 120.200 0.112 0.000 2.038 196 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 196 E C 1.772 178.481 176.600 0.181 0.000 1.000 196 E CA 0.909 57.401 56.400 0.155 0.000 0.803 196 E CB -0.291 29.508 29.700 0.165 0.000 0.750 196 E HN 0.236 nan 8.360 nan 0.000 0.448 197 I N 0.434 121.103 120.570 0.165 0.000 2.454 197 I HA -0.202 3.967 4.170 -0.001 0.000 0.254 197 I C 1.451 177.678 176.117 0.184 0.000 1.156 197 I CA 0.825 62.228 61.300 0.173 0.000 1.433 197 I CB 0.005 38.143 38.000 0.230 0.000 1.082 197 I HN 0.091 nan 8.210 nan 0.000 0.432 198 I N 0.092 120.763 120.570 0.169 0.000 2.226 198 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 198 I C 2.542 178.842 176.117 0.304 0.000 1.100 198 I CA 1.828 63.285 61.300 0.263 0.000 1.374 198 I CB -2.010 36.118 38.000 0.214 0.000 1.057 198 I HN 0.434 nan 8.210 nan 0.000 0.413 199 H N 1.245 120.388 119.070 0.122 0.000 2.389 199 H HA -0.062 4.493 4.556 -0.001 0.000 0.299 199 H C 2.051 177.455 175.328 0.127 0.000 1.081 199 H CA 1.723 57.806 56.048 0.060 0.000 1.345 199 H CB -0.291 29.457 29.762 -0.024 0.000 1.393 199 H HN 0.010 nan 8.280 nan 0.000 0.520 200 V N 1.070 120.860 119.914 -0.207 0.000 2.295 200 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 200 V C 2.820 178.873 176.094 -0.068 0.000 1.049 200 V CA 1.854 64.016 62.300 -0.230 0.000 1.024 200 V CB -1.362 30.438 31.823 -0.037 0.000 0.648 200 V HN 0.736 nan 8.190 nan 0.000 0.447 201 A N -0.959 121.921 122.820 0.099 0.000 1.972 201 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 201 A C 2.096 179.810 177.584 0.217 0.000 1.169 201 A CA 1.729 53.877 52.037 0.184 0.000 0.635 201 A CB -0.699 18.466 19.000 0.274 0.000 0.810 201 A HN 0.512 nan 8.150 nan 0.000 0.446 202 F N 0.398 120.343 119.950 -0.009 0.000 2.095 202 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 202 F C 2.446 178.094 175.800 -0.254 0.000 1.104 202 F CA 2.211 59.984 58.000 -0.379 0.000 1.232 202 F CB -0.074 38.614 39.000 -0.521 0.000 0.987 202 F HN 0.232 nan 8.300 nan 0.000 0.475 203 R N 0.063 120.550 120.500 -0.021 0.000 2.119 203 R HA 0.007 4.347 4.340 -0.001 0.000 0.222 203 R C -0.009 176.242 176.300 -0.082 0.000 1.088 203 R CA 0.597 56.660 56.100 -0.062 0.000 0.984 203 R CB 0.091 30.304 30.300 -0.146 0.000 0.884 203 R HN -0.025 nan 8.270 nan 0.000 0.447 204 R N 1.245 121.702 120.500 -0.072 0.000 2.287 204 R HA 0.214 4.553 4.340 -0.001 0.000 0.316 204 R C -2.157 174.121 176.300 -0.037 0.000 1.050 204 R CA -2.292 53.781 56.100 -0.043 0.000 0.983 204 R CB 1.409 31.694 30.300 -0.025 0.000 1.140 204 R HN 0.206 nan 8.270 nan 0.000 0.528 205 P HA -0.019 nan 4.420 nan 0.000 0.237 205 P C 0.085 177.360 177.300 -0.043 0.000 1.178 205 P CA 0.595 63.657 63.100 -0.062 0.000 0.766 205 P CB 0.470 32.129 31.700 -0.069 0.000 0.876 206 N N -0.227 118.474 118.700 0.002 0.000 2.235 206 N HA 0.075 4.815 4.740 -0.001 0.000 0.209 206 N C 0.187 175.769 175.510 0.119 0.000 1.122 206 N CA -0.216 52.872 53.050 0.064 0.000 0.845 206 N CB 0.394 38.932 38.487 0.085 0.000 1.004 206 N HN 0.179 nan 8.380 nan 0.000 0.499 207 L N 1.177 122.429 121.223 0.049 0.000 2.281 207 L HA 0.294 4.634 4.340 -0.001 0.000 0.285 207 L C -0.947 175.948 176.870 0.042 0.000 1.074 207 L CA -0.468 54.428 54.840 0.094 0.000 0.817 207 L CB -0.026 42.074 42.059 0.069 0.000 1.168 207 L HN -0.039 nan 8.230 nan 0.000 0.434 208 Y N 5.114 125.415 120.300 0.001 0.000 2.361 208 Y HA 0.568 5.117 4.550 -0.001 0.000 0.332 208 Y C -0.200 175.695 175.900 -0.009 0.000 1.101 208 Y CA -0.708 57.374 58.100 -0.030 0.000 1.137 208 Y CB 1.520 39.915 38.460 -0.109 0.000 1.207 208 Y HN 0.421 nan 8.280 nan 0.000 0.463 209 L N 2.229 123.536 121.223 0.140 0.000 2.341 209 L HA 0.475 4.814 4.340 -0.001 0.000 0.278 209 L C -0.250 176.641 176.870 0.035 0.000 1.005 209 L CA -0.619 54.296 54.840 0.124 0.000 0.818 209 L CB 1.903 44.077 42.059 0.193 0.000 1.259 209 L HN 0.526 nan 8.230 nan 0.000 0.418 210 S N 3.837 119.548 115.700 0.020 0.000 2.259 210 S HA 0.368 4.837 4.470 -0.001 0.000 0.181 210 S C -1.736 172.870 174.600 0.009 0.000 1.589 210 S CA -1.290 56.895 58.200 -0.025 0.000 1.234 210 S CB 0.753 63.929 63.200 -0.040 0.000 1.119 210 S HN 0.386 nan 8.310 nan 0.000 0.458 211 P HA -0.093 nan 4.420 nan 0.000 0.220 211 P C 0.606 177.987 177.300 0.136 0.000 1.148 211 P CA 1.662 64.718 63.100 -0.075 0.000 0.803 211 P CB -0.436 30.930 31.700 -0.556 0.000 0.782 212 D N 0.360 120.797 120.400 0.062 0.000 3.771 212 D HA -0.352 4.288 4.640 -0.001 0.000 0.145 212 D C 1.470 177.799 176.300 0.049 0.000 0.892 212 D CA 2.005 55.996 54.000 -0.016 0.000 1.080 212 D CB -2.074 38.690 40.800 -0.061 0.000 0.498 212 D HN 0.204 nan 8.370 nan 0.000 0.499 213 M N -2.213 117.330 119.600 -0.096 0.000 2.149 213 M HA -0.113 4.367 4.480 -0.001 0.000 0.261 213 M C 1.966 178.212 176.300 -0.090 0.000 1.064 213 M CA 1.833 57.059 55.300 -0.123 0.000 1.102 213 M CB -0.815 31.603 32.600 -0.302 0.000 1.369 213 M HN 0.409 nan 8.290 nan 0.000 0.408 214 Y N 0.882 121.168 120.300 -0.024 0.000 2.571 214 Y HA 0.014 4.564 4.550 -0.001 0.000 0.294 214 Y C 2.159 177.964 175.900 -0.159 0.000 1.141 214 Y CA 0.507 58.398 58.100 -0.348 0.000 1.308 214 Y CB -0.633 37.465 38.460 -0.604 0.000 1.002 214 Y HN 0.218 nan 8.280 nan 0.000 0.551 215 L N -1.116 120.278 121.223 0.284 0.000 2.275 215 L HA -0.146 4.194 4.340 -0.001 0.000 0.215 215 L C 0.401 177.618 176.870 0.578 0.000 1.119 215 L CA 0.950 56.094 54.840 0.508 0.000 0.790 215 L CB -0.620 41.802 42.059 0.606 0.000 0.919 215 L HN 0.209 nan 8.230 nan 0.000 0.443 216 Y N 1.363 121.750 120.300 0.146 0.000 2.585 216 Y HA 0.161 4.710 4.550 -0.001 0.000 0.354 216 Y C 1.042 176.791 175.900 -0.253 0.000 1.024 216 Y CA -0.562 57.364 58.100 -0.290 0.000 1.321 216 Y CB -0.668 37.508 38.460 -0.472 0.000 1.151 216 Y HN 0.353 nan 8.280 nan 0.000 0.525 217 N N 3.352 121.662 118.700 -0.651 0.000 2.721 217 N HA -0.240 4.499 4.740 -0.001 0.000 0.249 217 N C -1.844 173.539 175.510 -0.212 0.000 1.072 217 N CA 1.211 53.929 53.050 -0.553 0.000 0.710 217 N CB -1.158 36.794 38.487 -0.893 0.000 0.993 217 N HN 0.696 nan 8.380 nan 0.000 0.547 218 L N -0.961 120.256 121.223 -0.012 0.000 2.309 218 L HA 0.679 5.018 4.340 -0.001 0.000 0.261 218 L C -1.840 175.228 176.870 0.330 0.000 1.021 218 L CA -2.243 52.692 54.840 0.159 0.000 0.823 218 L CB 1.367 43.495 42.059 0.114 0.000 1.366 218 L HN -0.121 nan 8.230 nan 0.000 0.423 219 P HA 0.086 nan 4.420 nan 0.000 0.264 219 P C 0.550 178.124 177.300 0.457 0.000 1.183 219 P CA 1.063 64.368 63.100 0.341 0.000 0.763 219 P CB 0.515 32.356 31.700 0.234 0.000 0.807 220 G N 1.519 110.481 108.800 0.270 0.000 2.195 220 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.246 220 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.246 220 G C 1.034 176.084 174.900 0.250 0.000 0.984 220 G CA 0.651 45.859 45.100 0.181 0.000 0.633 220 G HN 0.691 nan 8.290 nan 0.000 0.525 221 H N 0.934 120.192 119.070 0.313 0.000 2.267 221 H HA 0.172 4.728 4.556 -0.001 0.000 0.297 221 H C 2.862 178.344 175.328 0.256 0.000 1.080 221 H CA 3.334 59.601 56.048 0.366 0.000 1.278 221 H CB -0.433 29.493 29.762 0.274 0.000 1.365 221 H HN 0.719 nan 8.280 nan 0.000 0.489 222 A N 0.854 123.783 122.820 0.182 0.000 1.903 222 A HA -0.301 4.018 4.320 -0.001 0.000 0.219 222 A C 2.167 179.755 177.584 0.006 0.000 1.191 222 A CA 2.273 54.358 52.037 0.081 0.000 0.638 222 A CB -0.823 18.246 19.000 0.115 0.000 0.823 222 A HN 0.681 nan 8.150 nan 0.000 0.451 223 D N -0.832 119.562 120.400 -0.010 0.000 2.092 223 D HA -0.147 4.492 4.640 -0.001 0.000 0.193 223 D C 1.680 177.944 176.300 -0.060 0.000 0.994 223 D CA 1.338 55.296 54.000 -0.069 0.000 0.828 223 D CB -0.573 40.128 40.800 -0.165 0.000 0.963 223 D HN 0.462 nan 8.370 nan 0.000 0.450 224 F N 0.893 120.861 119.950 0.030 0.000 2.126 224 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 224 F C 2.383 178.138 175.800 -0.075 0.000 1.096 224 F CA 0.501 58.505 58.000 0.005 0.000 1.255 224 F CB -0.457 38.577 39.000 0.057 0.000 0.997 224 F HN -0.028 nan 8.300 nan 0.000 0.479 225 I N 0.023 120.610 120.570 0.029 0.000 2.252 225 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 225 I C 2.463 178.558 176.117 -0.037 0.000 1.102 225 I CA 1.265 62.524 61.300 -0.069 0.000 1.385 225 I CB -1.592 36.302 38.000 -0.177 0.000 1.064 225 I HN 0.288 nan 8.210 nan 0.000 0.414 226 Q N 1.052 120.843 119.800 -0.016 0.000 2.096 226 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 226 Q C 2.219 178.216 176.000 -0.006 0.000 0.982 226 Q CA 2.380 58.185 55.803 0.003 0.000 0.850 226 Q CB -0.006 28.747 28.738 0.024 0.000 0.901 226 Q HN 0.455 nan 8.270 nan 0.000 0.422 227 A N 0.620 123.423 122.820 -0.029 0.000 1.929 227 A HA 0.037 4.356 4.320 -0.001 0.000 0.216 227 A C 2.287 179.708 177.584 -0.272 0.000 1.176 227 A CA 1.302 53.225 52.037 -0.189 0.000 0.628 227 A CB -0.816 18.050 19.000 -0.223 0.000 0.816 227 A HN 0.561 nan 8.150 nan 0.000 0.444 228 A N 0.230 122.976 122.820 -0.123 0.000 2.019 228 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 228 A C 1.714 179.245 177.584 -0.090 0.000 1.164 228 A CA 1.617 53.594 52.037 -0.099 0.000 0.644 228 A CB -0.501 18.481 19.000 -0.030 0.000 0.805 228 A HN 0.515 nan 8.150 nan 0.000 0.449 229 N N -0.455 118.204 118.700 -0.068 0.000 2.461 229 N HA -0.005 4.735 4.740 -0.001 0.000 0.188 229 N C 1.068 176.566 175.510 -0.020 0.000 1.134 229 N CA 1.012 54.038 53.050 -0.041 0.000 0.878 229 N CB 0.175 38.645 38.487 -0.027 0.000 0.972 229 N HN 0.710 nan 8.380 nan 0.000 0.456 230 S N -0.068 115.610 115.700 -0.036 0.000 4.149 230 S HA 0.156 4.625 4.470 -0.001 0.000 0.195 230 S C 1.309 175.910 174.600 0.001 0.000 1.092 230 S CA -0.467 57.756 58.200 0.038 0.000 1.650 230 S CB -0.750 62.551 63.200 0.167 0.000 1.076 230 S HN 0.120 nan 8.310 nan 0.000 0.805 231 F N 0.800 120.766 119.950 0.028 0.000 2.502 231 F HA 0.415 4.941 4.527 -0.000 0.000 0.298 231 F C 1.493 177.267 175.800 -0.043 0.000 1.111 231 F CA 0.246 58.229 58.000 -0.028 0.000 1.445 231 F CB -0.307 38.650 39.000 -0.073 0.000 1.081 231 F HN 0.250 nan 8.300 nan 0.000 0.558 232 L N 0.826 121.577 121.223 -0.787 0.000 2.611 232 L HA 0.455 4.794 4.340 -0.001 0.000 0.229 232 L C 2.251 178.971 176.870 -0.249 0.000 1.137 232 L CA 0.293 54.809 54.840 -0.540 0.000 0.901 232 L CB -1.016 40.643 42.059 -0.667 0.000 1.098 232 L HN 0.252 nan 8.230 nan 0.000 0.456 233 A N -0.509 122.206 122.820 -0.175 0.000 1.915 233 A HA -0.256 4.063 4.320 -0.001 0.000 0.220 233 A C 1.809 179.347 177.584 -0.076 0.000 1.198 233 A CA 2.375 54.355 52.037 -0.094 0.000 0.647 233 A CB -0.415 18.548 19.000 -0.061 0.000 0.825 233 A HN 0.470 nan 8.150 nan 0.000 0.456 234 D N -1.623 118.718 120.400 -0.098 0.000 2.339 234 D HA 0.083 4.723 4.640 -0.001 0.000 0.217 234 D C 1.089 177.281 176.300 -0.180 0.000 1.050 234 D CA 0.366 54.313 54.000 -0.089 0.000 0.856 234 D CB 0.060 40.811 40.800 -0.081 0.000 0.922 234 D HN 0.480 nan 8.370 nan 0.000 0.518 235 R N -0.276 120.067 120.500 -0.261 0.000 2.629 235 R HA 0.327 4.667 4.340 -0.001 0.000 0.408 235 R C 0.056 176.260 176.300 -0.160 0.000 1.057 235 R CA -0.165 55.631 56.100 -0.506 0.000 1.119 235 R CB 1.051 30.961 30.300 -0.649 0.000 1.403 235 R HN 0.055 nan 8.270 nan 0.000 0.576 236 M N 1.225 120.806 119.600 -0.031 0.000 2.598 236 M HA 0.502 4.981 4.480 -0.001 0.000 0.317 236 M C -1.672 174.664 176.300 0.061 0.000 1.179 236 M CA -0.728 54.592 55.300 0.034 0.000 0.936 236 M CB 1.747 34.373 32.600 0.043 0.000 1.713 236 M HN -0.038 nan 8.290 nan 0.000 0.460 237 L N 3.985 125.219 121.223 0.018 0.000 2.406 237 L HA 0.460 4.800 4.340 -0.001 0.000 0.272 237 L C -0.922 175.972 176.870 0.041 0.000 0.980 237 L CA -0.661 54.163 54.840 -0.027 0.000 0.831 237 L CB 1.744 43.586 42.059 -0.361 0.000 1.253 237 L HN 0.652 nan 8.230 nan 0.000 0.406 238 F N 2.457 122.370 119.950 -0.062 0.000 2.629 238 F HA 0.449 4.976 4.527 -0.001 0.000 0.377 238 F C 0.705 176.460 175.800 -0.075 0.000 1.101 238 F CA 0.606 58.479 58.000 -0.211 0.000 1.301 238 F CB 0.602 39.406 39.000 -0.327 0.000 1.062 238 F HN 0.431 nan 8.300 nan 0.000 0.583 239 G N 2.918 111.077 108.800 -1.068 0.000 2.732 239 G HA2 0.378 4.338 3.960 -0.001 0.000 0.296 239 G HA3 0.378 4.338 3.960 -0.001 0.000 0.296 239 G C -0.168 174.104 174.900 -1.045 0.000 1.448 239 G CA -0.191 44.450 45.100 -0.766 0.000 0.911 239 G HN 0.851 nan 8.290 nan 0.000 0.528 240 T N -1.641 112.390 114.554 -0.870 0.000 3.037 240 T HA 0.407 4.756 4.350 -0.001 0.000 0.252 240 T C 1.931 176.278 174.700 -0.589 0.000 1.073 240 T CA 1.382 62.873 62.100 -1.015 0.000 1.091 240 T CB 0.160 68.637 68.868 -0.652 0.000 0.935 240 T HN 2.473 nan 8.240 nan 0.000 0.488 241 A N 0.244 122.867 122.820 -0.329 0.000 2.829 241 A HA -0.247 4.072 4.320 -0.001 0.000 0.267 241 A C 0.378 177.849 177.584 -0.188 0.000 1.370 241 A CA 0.873 52.795 52.037 -0.192 0.000 0.900 241 A CB -3.019 15.896 19.000 -0.143 0.000 1.044 241 A HN 0.991 nan 8.150 nan 0.000 0.691 242 Y N 0.761 120.881 120.300 -0.301 0.000 2.987 242 Y HA 0.158 4.707 4.550 -0.001 0.000 0.339 242 Y C -0.699 175.064 175.900 -0.229 0.000 1.272 242 Y CA 0.430 58.379 58.100 -0.252 0.000 1.562 242 Y CB 0.653 38.985 38.460 -0.213 0.000 1.253 242 Y HN 0.288 nan 8.280 nan 0.000 0.604 243 P HA -0.100 nan 4.420 nan 0.000 0.249 243 P C 0.846 177.791 177.300 -0.592 0.000 1.241 243 P CA 0.774 63.111 63.100 -1.272 0.000 0.781 243 P CB 0.139 31.142 31.700 -1.162 0.000 1.088 244 M N -1.113 118.244 119.600 -0.406 0.000 2.229 244 M HA -0.019 4.461 4.480 -0.001 0.000 0.264 244 M C 1.037 177.230 176.300 -0.177 0.000 1.063 244 M CA 0.822 55.972 55.300 -0.250 0.000 1.114 244 M CB -1.208 31.241 32.600 -0.253 0.000 1.387 244 M HN 0.017 nan 8.290 nan 0.000 0.420 245 C N 1.591 120.724 119.300 -0.277 0.000 2.561 245 C HA 0.591 5.050 4.460 -0.001 0.000 0.319 245 C C -2.078 172.723 174.990 -0.316 0.000 1.198 245 C CA -1.243 57.512 59.018 -0.437 0.000 1.665 245 C CB 2.150 29.517 27.740 -0.621 0.000 2.258 245 C HN 0.218 nan 8.230 nan 0.000 0.493 246 P HA 0.218 nan 4.420 nan 0.000 0.279 246 P C 0.282 177.519 177.300 -0.104 0.000 1.239 246 P CA 0.035 63.061 63.100 -0.124 0.000 0.789 246 P CB 0.823 32.449 31.700 -0.123 0.000 0.933 247 L N 2.430 123.642 121.223 -0.020 0.000 1.988 247 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 247 L C 2.763 179.671 176.870 0.064 0.000 1.071 247 L CA 1.831 56.655 54.840 -0.028 0.000 0.744 247 L CB -0.897 41.074 42.059 -0.146 0.000 0.893 247 L HN 0.453 nan 8.230 nan 0.000 0.433 248 K N 0.352 120.778 120.400 0.044 0.000 2.001 248 K HA -0.268 4.051 4.320 -0.001 0.000 0.214 248 K C 2.048 178.728 176.600 0.134 0.000 1.050 248 K CA 2.150 58.486 56.287 0.081 0.000 0.934 248 K CB 0.008 32.541 32.500 0.056 0.000 0.718 248 K HN 0.156 nan 8.250 nan 0.000 0.443 249 E N -0.396 119.870 120.200 0.111 0.000 2.031 249 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 249 E C 1.780 178.549 176.600 0.282 0.000 0.994 249 E CA 1.606 58.117 56.400 0.186 0.000 0.800 249 E CB -0.415 29.401 29.700 0.194 0.000 0.752 249 E HN 0.426 nan 8.360 nan 0.000 0.447 250 Y N 1.039 121.334 120.300 -0.008 0.000 2.128 250 Y HA -0.262 4.287 4.550 -0.001 0.000 0.284 250 Y C 2.216 178.401 175.900 0.475 0.000 1.154 250 Y CA 2.045 60.223 58.100 0.130 0.000 1.149 250 Y CB -0.230 38.099 38.460 -0.219 0.000 0.976 250 Y HN 0.011 nan 8.280 nan 0.000 0.505 251 T N 0.105 115.006 114.554 0.577 0.000 2.857 251 T HA -0.193 4.157 4.350 -0.001 0.000 0.266 251 T C 1.671 176.595 174.700 0.374 0.000 1.048 251 T CA 1.463 63.894 62.100 0.552 0.000 1.139 251 T CB -0.282 68.807 68.868 0.368 0.000 0.874 251 T HN 0.597 nan 8.240 nan 0.000 0.455 252 E N -0.167 120.215 120.200 0.302 0.000 2.208 252 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 252 E C 2.027 178.785 176.600 0.264 0.000 0.988 252 E CA 0.623 57.160 56.400 0.228 0.000 0.828 252 E CB -0.241 29.567 29.700 0.179 0.000 0.763 252 E HN 0.720 nan 8.360 nan 0.000 0.478 253 W N 0.541 121.934 121.300 0.155 0.000 2.409 253 W HA -0.132 4.527 4.660 -0.001 0.000 0.299 253 W C 1.762 178.365 176.519 0.141 0.000 1.203 253 W CA 1.255 58.685 57.345 0.141 0.000 1.298 253 W CB -0.558 29.010 29.460 0.179 0.000 1.127 253 W HN 0.112 nan 8.180 nan 0.000 0.528 254 F N 1.132 120.962 119.950 -0.200 0.000 2.171 254 F HA -0.175 4.351 4.527 -0.001 0.000 0.300 254 F C 1.989 177.612 175.800 -0.295 0.000 1.090 254 F CA 1.994 59.711 58.000 -0.472 0.000 1.293 254 F CB -0.478 38.587 39.000 0.107 0.000 1.013 254 F HN -0.178 nan 8.300 nan 0.000 0.486 255 L N -0.096 121.146 121.223 0.032 0.000 2.456 255 L HA -0.143 4.197 4.340 -0.001 0.000 0.224 255 L C 2.088 178.884 176.870 -0.122 0.000 1.148 255 L CA 1.463 56.293 54.840 -0.017 0.000 0.825 255 L CB -1.014 41.081 42.059 0.060 0.000 0.937 255 L HN 0.333 nan 8.230 nan 0.000 0.450 256 T N -3.487 110.951 114.554 -0.195 0.000 3.086 256 T HA 0.198 4.547 4.350 -0.001 0.000 0.250 256 T C 0.695 175.243 174.700 -0.254 0.000 1.074 256 T CA -0.274 61.723 62.100 -0.172 0.000 0.988 256 T CB -0.128 68.675 68.868 -0.107 0.000 0.988 256 T HN 0.033 nan 8.240 nan 0.000 0.530 257 L N 2.912 123.882 121.223 -0.422 0.000 2.426 257 L HA 0.300 4.640 4.340 -0.001 0.000 0.271 257 L C -1.572 175.137 176.870 -0.267 0.000 1.169 257 L CA -2.047 52.537 54.840 -0.427 0.000 0.836 257 L CB 0.435 42.075 42.059 -0.698 0.000 1.112 257 L HN 0.044 nan 8.230 nan 0.000 0.465 258 P HA 0.159 nan 4.420 nan 0.000 0.231 258 P C -0.499 176.730 177.300 -0.118 0.000 1.756 258 P CA 0.329 63.363 63.100 -0.111 0.000 0.990 258 P CB -0.314 31.351 31.700 -0.059 0.000 1.973 259 I N 1.963 122.441 120.570 -0.153 0.000 2.412 259 I HA 0.225 4.394 4.170 -0.001 0.000 0.296 259 I C 1.152 177.219 176.117 -0.083 0.000 0.987 259 I CA -1.223 60.000 61.300 -0.129 0.000 1.180 259 I CB 1.749 39.640 38.000 -0.181 0.000 1.340 259 I HN 0.043 nan 8.210 nan 0.000 0.455 260 K N 6.367 126.734 120.400 -0.055 0.000 2.448 260 K HA 0.185 4.505 4.320 -0.001 0.000 0.278 260 K C -2.224 174.358 176.600 -0.030 0.000 1.009 260 K CA -1.050 55.215 56.287 -0.036 0.000 0.995 260 K CB 0.497 32.983 32.500 -0.024 0.000 0.917 260 K HN 0.193 nan 8.250 nan 0.000 0.481 261 P HA -0.212 nan 4.420 nan 0.000 0.217 261 P C 0.212 177.510 177.300 -0.004 0.000 1.151 261 P CA 1.407 64.500 63.100 -0.011 0.000 0.849 261 P CB 0.113 31.809 31.700 -0.006 0.000 0.787 262 D N -1.045 119.351 120.400 -0.006 0.000 2.149 262 D HA -0.063 4.576 4.640 -0.001 0.000 0.201 262 D C 2.052 178.342 176.300 -0.017 0.000 0.972 262 D CA 1.425 55.420 54.000 -0.007 0.000 0.835 262 D CB -0.903 39.893 40.800 -0.006 0.000 0.966 262 D HN 0.062 nan 8.370 nan 0.000 0.476 263 A N 0.588 123.398 122.820 -0.018 0.000 1.902 263 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 263 A C 2.117 179.700 177.584 -0.001 0.000 1.181 263 A CA 1.584 53.609 52.037 -0.019 0.000 0.623 263 A CB -0.541 18.443 19.000 -0.026 0.000 0.818 263 A HN 0.153 nan 8.150 nan 0.000 0.443 264 M N 0.382 119.985 119.600 0.005 0.000 2.082 264 M HA -0.202 4.277 4.480 -0.001 0.000 0.258 264 M C 1.771 178.100 176.300 0.048 0.000 1.069 264 M CA 2.205 57.532 55.300 0.045 0.000 1.102 264 M CB -0.686 31.923 32.600 0.016 0.000 1.336 264 M HN 0.550 nan 8.290 nan 0.000 0.404 265 E N -0.469 119.735 120.200 0.007 0.000 2.097 265 E HA -0.265 4.085 4.350 -0.001 0.000 0.196 265 E C 2.052 178.484 176.600 -0.279 0.000 1.000 265 E CA 1.733 58.099 56.400 -0.057 0.000 0.804 265 E CB -0.205 29.489 29.700 -0.009 0.000 0.740 265 E HN 0.564 nan 8.360 nan 0.000 0.454 266 K N 0.297 120.602 120.400 -0.158 0.000 2.057 266 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 266 K C 2.117 178.676 176.600 -0.067 0.000 1.050 266 K CA 0.917 57.115 56.287 -0.149 0.000 0.935 266 K CB -0.018 32.442 32.500 -0.066 0.000 0.715 266 K HN 0.104 nan 8.250 nan 0.000 0.439 267 I N 0.857 121.443 120.570 0.026 0.000 2.439 267 I HA -0.231 3.939 4.170 -0.001 0.000 0.251 267 I C 1.968 178.176 176.117 0.152 0.000 1.139 267 I CA 0.996 62.375 61.300 0.132 0.000 1.438 267 I CB -0.060 38.085 38.000 0.243 0.000 1.085 267 I HN 0.105 nan 8.210 nan 0.000 0.427 268 L N 0.023 121.302 121.223 0.093 0.000 2.131 268 L HA -0.139 4.200 4.340 -0.001 0.000 0.206 268 L C 2.215 179.167 176.870 0.137 0.000 1.087 268 L CA 1.240 56.109 54.840 0.048 0.000 0.767 268 L CB -0.330 41.750 42.059 0.035 0.000 0.917 268 L HN 0.532 nan 8.230 nan 0.000 0.441 269 H N -4.375 114.732 119.070 0.060 0.000 3.640 269 H HA 0.127 4.683 4.556 -0.001 0.000 0.240 269 H C 1.689 177.063 175.328 0.075 0.000 1.003 269 H CA 0.705 56.795 56.048 0.071 0.000 1.082 269 H CB -0.118 29.668 29.762 0.039 0.000 1.327 269 H HN 0.047 nan 8.280 nan 0.000 0.692 270 G N 1.949 110.510 108.800 -0.398 0.000 2.395 270 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.214 270 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.214 270 G C 1.318 176.208 174.900 -0.016 0.000 1.177 270 G CA 0.684 45.672 45.100 -0.187 0.000 0.794 270 G HN 0.277 nan 8.290 nan 0.000 0.532 271 N N 1.596 120.299 118.700 0.005 0.000 2.104 271 N HA -0.112 4.627 4.740 -0.001 0.000 0.190 271 N C 2.457 178.005 175.510 0.063 0.000 1.024 271 N CA 1.410 54.516 53.050 0.093 0.000 0.853 271 N CB -0.616 37.952 38.487 0.135 0.000 1.008 271 N HN 0.310 nan 8.380 nan 0.000 0.424 272 A N 1.268 124.136 122.820 0.080 0.000 1.877 272 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 272 A C 2.139 179.789 177.584 0.111 0.000 1.186 272 A CA 1.560 53.698 52.037 0.168 0.000 0.620 272 A CB -0.699 18.511 19.000 0.350 0.000 0.822 272 A HN 0.333 nan 8.150 nan 0.000 0.443 273 E N -1.015 119.242 120.200 0.095 0.000 2.130 273 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 273 E C 2.282 178.902 176.600 0.034 0.000 0.998 273 E CA 1.434 57.871 56.400 0.061 0.000 0.806 273 E CB -0.115 29.647 29.700 0.103 0.000 0.738 273 E HN 0.606 nan 8.360 nan 0.000 0.459 274 R N 0.435 120.959 120.500 0.039 0.000 2.075 274 R HA -0.109 4.231 4.340 -0.001 0.000 0.232 274 R C 2.306 178.604 176.300 -0.003 0.000 1.126 274 R CA 0.840 56.959 56.100 0.031 0.000 0.963 274 R CB -0.206 30.132 30.300 0.065 0.000 0.858 274 R HN 0.126 nan 8.270 nan 0.000 0.435 275 L N 0.604 121.800 121.223 -0.046 0.000 1.989 275 L HA -0.234 4.105 4.340 -0.001 0.000 0.211 275 L C 2.302 179.152 176.870 -0.033 0.000 1.071 275 L CA 1.536 56.324 54.840 -0.087 0.000 0.749 275 L CB -0.305 41.675 42.059 -0.131 0.000 0.890 275 L HN 0.278 nan 8.230 nan 0.000 0.431 276 L N -1.160 120.044 121.223 -0.031 0.000 2.046 276 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 276 L C 2.732 179.577 176.870 -0.042 0.000 1.077 276 L CA 1.192 55.986 54.840 -0.077 0.000 0.747 276 L CB -0.805 41.142 42.059 -0.186 0.000 0.896 276 L HN 0.273 nan 8.230 nan 0.000 0.432 277 A N -0.515 122.292 122.820 -0.021 0.000 1.930 277 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 277 A C 2.303 179.886 177.584 -0.001 0.000 1.175 277 A CA 1.703 53.738 52.037 -0.003 0.000 0.627 277 A CB -0.521 18.484 19.000 0.009 0.000 0.815 277 A HN 0.519 nan 8.150 nan 0.000 0.443 278 Q N -0.253 119.544 119.800 -0.005 0.000 2.020 278 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 278 Q C 2.192 178.187 176.000 -0.008 0.000 0.982 278 Q CA 1.789 57.589 55.803 -0.005 0.000 0.838 278 Q CB -0.437 28.296 28.738 -0.008 0.000 0.899 278 Q HN 0.538 nan 8.270 nan 0.000 0.423 279 A N 0.835 123.649 122.820 -0.010 0.000 1.903 279 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 279 A C 2.332 179.917 177.584 0.003 0.000 1.191 279 A CA 2.032 54.066 52.037 -0.004 0.000 0.638 279 A CB -1.668 17.330 19.000 -0.003 0.000 0.823 279 A HN 0.658 nan 8.150 nan 0.000 0.451 280 G N -2.093 106.709 108.800 0.003 0.000 2.448 280 G HA2 0.126 4.086 3.960 -0.001 0.000 0.219 280 G HA3 0.126 4.086 3.960 -0.001 0.000 0.219 280 G C 0.733 175.639 174.900 0.009 0.000 1.127 280 G CA 1.231 46.338 45.100 0.011 0.000 0.766 280 G HN 0.827 nan 8.290 nan 0.000 0.552 281 R N 0.000 120.502 120.500 0.004 0.000 2.786 281 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 281 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 281 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 281 R HN 0.000 nan 8.270 nan 0.000 0.535