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 3ge6_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTQTATDFXE IVKGRRSIRN YDTNVKISKE EXTQILEEAT LAPSSVNXQP DATA SEQUENCE WRFLVIDSEE GKATLAPLAK FNQVQVETSS AVIAVFGDXK AIDQLENIYD DATA SEQUENCE TAVEKGLXPQ EVRDRQVPAI QGXYENVPAS ALKDSILIDS GLVSXQLXLV DATA SEQUENCE ARAHGYDTNP IGGYEKDQIA EAFGXEKDRY VPVXLLSIGK AVDAGYPSVR DATA SEQUENCE LPINDIADWK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.681 174.700 -0.032 0.000 1.109 2 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 2 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 3 T N 1.789 116.316 114.554 -0.046 0.000 2.856 3 T HA 0.576 4.926 4.350 -0.000 0.000 0.292 3 T C -0.622 174.000 174.700 -0.131 0.000 0.980 3 T CA -0.337 61.694 62.100 -0.116 0.000 1.091 3 T CB 0.928 69.677 68.868 -0.198 0.000 0.936 3 T HN 0.707 nan 8.240 nan 0.000 0.503 4 Q N 3.261 122.971 119.800 -0.151 0.000 2.292 4 Q HA 0.289 4.629 4.340 -0.000 0.000 0.270 4 Q C -0.132 175.782 176.000 -0.143 0.000 1.024 4 Q CA -0.531 55.200 55.803 -0.119 0.000 0.768 4 Q CB 2.148 30.836 28.738 -0.083 0.000 1.250 4 Q HN 1.075 nan 8.270 nan 0.000 0.447 5 T N -0.406 114.063 114.554 -0.141 0.000 2.856 5 T HA 0.689 5.038 4.350 -0.000 0.000 0.306 5 T C 0.106 174.741 174.700 -0.109 0.000 1.062 5 T CA -0.445 61.565 62.100 -0.150 0.000 1.083 5 T CB 1.166 69.932 68.868 -0.170 0.000 0.984 5 T HN 0.528 nan 8.240 nan 0.000 0.542 6 A N 1.282 124.041 122.820 -0.101 0.000 2.380 6 A HA 0.734 5.053 4.320 -0.000 0.000 0.315 6 A C 1.028 178.576 177.584 -0.060 0.000 1.101 6 A CA -0.308 51.688 52.037 -0.070 0.000 0.771 6 A CB 1.553 20.516 19.000 -0.061 0.000 1.287 6 A HN 1.129 nan 8.150 nan 0.000 0.436 7 T N -2.257 112.276 114.554 -0.035 0.000 2.955 7 T HA 0.176 4.525 4.350 -0.000 0.000 0.251 7 T C 0.146 174.860 174.700 0.022 0.000 1.002 7 T CA 0.711 62.803 62.100 -0.013 0.000 0.970 7 T CB -0.360 68.499 68.868 -0.015 0.000 1.091 7 T HN 0.569 nan 8.240 nan 0.000 0.495 8 D N 1.420 121.829 120.400 0.016 0.000 2.339 8 D HA 0.339 4.979 4.640 -0.000 0.000 0.256 8 D C -0.032 176.304 176.300 0.060 0.000 1.214 8 D CA -0.639 53.388 54.000 0.046 0.000 0.877 8 D CB 0.138 40.951 40.800 0.022 0.000 1.111 8 D HN 0.184 nan 8.370 nan 0.000 0.478 12 I N 1.602 122.079 120.570 -0.155 0.000 2.179 12 I HA -0.234 3.935 4.170 -0.000 0.000 0.242 12 I C 2.344 178.327 176.117 -0.225 0.000 1.088 12 I CA 1.255 62.449 61.300 -0.178 0.000 1.357 12 I CB -0.119 37.773 38.000 -0.180 0.000 1.051 12 I HN -0.022 nan 8.210 nan 0.000 0.409 13 V N 0.656 120.353 119.914 -0.362 0.000 2.283 13 V HA -0.243 3.877 4.120 -0.000 0.000 0.243 13 V C 2.366 178.367 176.094 -0.154 0.000 1.039 13 V CA 1.795 63.911 62.300 -0.306 0.000 1.016 13 V CB -0.622 30.932 31.823 -0.448 0.000 0.650 13 V HN 0.345 nan 8.190 nan 0.000 0.449 14 K N 0.321 120.646 120.400 -0.125 0.000 2.148 14 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 14 K C 2.008 178.578 176.600 -0.049 0.000 1.050 14 K CA 1.317 57.567 56.287 -0.062 0.000 0.942 14 K CB -0.482 31.996 32.500 -0.036 0.000 0.724 14 K HN 0.547 nan 8.250 nan 0.000 0.446 15 G N 1.180 109.944 108.800 -0.060 0.000 2.848 15 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.208 15 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.208 15 G C 0.368 175.243 174.900 -0.041 0.000 1.152 15 G CA -0.324 44.749 45.100 -0.045 0.000 0.789 15 G HN 0.106 nan 8.290 nan 0.000 0.531 16 R N 0.906 121.377 120.500 -0.048 0.000 2.316 16 R HA 0.342 4.681 4.340 -0.000 0.000 0.314 16 R C -0.274 176.015 176.300 -0.018 0.000 1.069 16 R CA -0.069 56.011 56.100 -0.033 0.000 0.959 16 R CB 0.227 30.502 30.300 -0.042 0.000 0.987 16 R HN 0.159 nan 8.270 nan 0.000 0.446 17 R N 1.677 122.169 120.500 -0.013 0.000 2.912 17 R HA 0.290 4.630 4.340 -0.000 0.000 0.262 17 R C -0.585 175.714 176.300 -0.002 0.000 1.057 17 R CA -0.918 55.178 56.100 -0.007 0.000 0.981 17 R CB 2.036 32.325 30.300 -0.018 0.000 1.201 17 R HN 0.489 nan 8.270 nan 0.000 0.484 18 S N 1.828 117.531 115.700 0.005 0.000 2.465 18 S HA 0.207 4.677 4.470 -0.000 0.000 0.280 18 S C -0.002 174.576 174.600 -0.037 0.000 1.232 18 S CA -0.198 58.008 58.200 0.009 0.000 1.066 18 S CB 0.062 63.279 63.200 0.027 0.000 0.929 18 S HN 0.218 nan 8.310 nan 0.000 0.494 19 I N 4.218 124.756 120.570 -0.052 0.000 2.336 19 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 19 I C 1.165 177.089 176.117 -0.321 0.000 0.991 19 I CA -0.179 60.997 61.300 -0.206 0.000 1.227 19 I CB 1.349 39.220 38.000 -0.216 0.000 1.366 19 I HN 0.678 nan 8.210 nan 0.000 0.466 20 R N 3.044 123.335 120.500 -0.348 0.000 2.437 20 R HA 0.199 4.539 4.340 -0.000 0.000 0.257 20 R C -0.080 176.011 176.300 -0.348 0.000 0.927 20 R CA -0.136 55.817 56.100 -0.245 0.000 1.078 20 R CB 0.441 30.689 30.300 -0.087 0.000 1.161 20 R HN 0.446 nan 8.270 nan 0.000 0.529 21 N N 0.280 118.642 118.700 -0.563 0.000 2.352 21 N HA 0.239 4.979 4.740 -0.000 0.000 0.291 21 N C -1.714 173.481 175.510 -0.525 0.000 1.040 21 N CA -0.431 52.386 53.050 -0.387 0.000 0.864 21 N CB 1.009 39.373 38.487 -0.206 0.000 1.440 21 N HN -0.118 nan 8.380 nan 0.000 0.483 22 Y N -0.327 119.964 120.300 -0.016 0.000 2.598 22 Y HA 0.310 4.859 4.550 -0.000 0.000 0.340 22 Y C 0.388 176.285 175.900 -0.004 0.000 1.038 22 Y CA -0.982 57.113 58.100 -0.009 0.000 1.100 22 Y CB 1.011 39.463 38.460 -0.013 0.000 1.281 22 Y HN 0.353 nan 8.280 nan 0.000 0.488 23 D N 1.007 121.518 120.400 0.185 0.000 2.346 23 D HA -0.001 4.638 4.640 -0.000 0.000 0.260 23 D C 1.051 177.404 176.300 0.089 0.000 1.252 23 D CA 0.347 54.409 54.000 0.104 0.000 0.895 23 D CB 0.993 41.847 40.800 0.091 0.000 1.097 23 D HN 0.792 nan 8.370 nan 0.000 0.489 24 T N 0.901 115.493 114.554 0.064 0.000 3.051 24 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 24 T C 1.043 175.758 174.700 0.025 0.000 1.127 24 T CA 0.752 62.877 62.100 0.042 0.000 1.107 24 T CB -0.232 68.657 68.868 0.034 0.000 0.898 24 T HN 0.368 nan 8.240 nan 0.000 0.517 25 N N 0.325 119.043 118.700 0.029 0.000 2.280 25 N HA 0.257 4.996 4.740 -0.000 0.000 0.192 25 N C -0.766 174.759 175.510 0.025 0.000 1.109 25 N CA -0.225 52.838 53.050 0.022 0.000 0.855 25 N CB 0.666 39.166 38.487 0.021 0.000 0.974 25 N HN 0.229 nan 8.380 nan 0.000 0.482 26 V N 1.798 121.731 119.914 0.033 0.000 2.370 26 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 26 V C -0.183 175.908 176.094 -0.005 0.000 1.029 26 V CA -0.538 61.786 62.300 0.041 0.000 0.870 26 V CB 1.264 33.142 31.823 0.093 0.000 0.984 26 V HN 0.049 nan 8.190 nan 0.000 0.451 27 K N 4.887 125.278 120.400 -0.016 0.000 2.259 27 K HA 0.642 4.962 4.320 -0.000 0.000 0.249 27 K C -0.829 175.723 176.600 -0.079 0.000 0.942 27 K CA -0.649 55.598 56.287 -0.066 0.000 0.816 27 K CB 2.883 35.352 32.500 -0.052 0.000 1.155 27 K HN 0.480 nan 8.250 nan 0.000 0.428 28 I N 1.980 122.451 120.570 -0.165 0.000 2.315 28 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 28 I C 0.947 176.992 176.117 -0.120 0.000 1.006 28 I CA -0.485 60.702 61.300 -0.189 0.000 1.265 28 I CB 1.274 39.041 38.000 -0.388 0.000 1.387 28 I HN 0.582 nan 8.210 nan 0.000 0.475 29 S N 5.004 120.668 115.700 -0.061 0.000 2.576 29 S HA 0.030 4.500 4.470 -0.000 0.000 0.272 29 S C 1.105 175.665 174.600 -0.067 0.000 1.352 29 S CA -0.425 57.747 58.200 -0.047 0.000 1.021 29 S CB 1.148 64.339 63.200 -0.016 0.000 0.887 29 S HN 0.783 nan 8.310 nan 0.000 0.542 30 K N 0.972 121.338 120.400 -0.056 0.000 2.097 30 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 30 K C 1.771 178.339 176.600 -0.053 0.000 1.049 30 K CA 1.814 58.065 56.287 -0.060 0.000 0.933 30 K CB -0.270 32.203 32.500 -0.044 0.000 0.717 30 K HN 0.742 nan 8.250 nan 0.000 0.442 31 E N 1.066 121.246 120.200 -0.034 0.000 2.038 31 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 31 E C 0.682 177.268 176.600 -0.024 0.000 1.000 31 E CA 1.139 57.526 56.400 -0.021 0.000 0.803 31 E CB -0.057 29.640 29.700 -0.004 0.000 0.750 31 E HN 0.366 nan 8.360 nan 0.000 0.448 35 Q N 1.004 120.761 119.800 -0.071 0.000 2.084 35 Q HA 0.012 4.352 4.340 -0.000 0.000 0.202 35 Q C 2.074 178.022 176.000 -0.087 0.000 0.978 35 Q CA 1.602 57.384 55.803 -0.036 0.000 0.844 35 Q CB -0.234 28.528 28.738 0.040 0.000 0.898 35 Q HN 0.597 nan 8.270 nan 0.000 0.426 36 I N 0.410 120.843 120.570 -0.227 0.000 2.179 36 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 36 I C 2.161 178.134 176.117 -0.241 0.000 1.088 36 I CA 1.059 62.172 61.300 -0.312 0.000 1.357 36 I CB -0.155 37.588 38.000 -0.429 0.000 1.051 36 I HN 0.283 nan 8.210 nan 0.000 0.409 37 L N 0.034 121.100 121.223 -0.262 0.000 2.093 37 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 37 L C 2.450 179.207 176.870 -0.188 0.000 1.085 37 L CA 1.271 55.920 54.840 -0.319 0.000 0.755 37 L CB -0.556 41.285 42.059 -0.363 0.000 0.904 37 L HN 0.231 nan 8.230 nan 0.000 0.435 38 E N 0.190 120.329 120.200 -0.102 0.000 2.058 38 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 38 E C 2.087 178.670 176.600 -0.029 0.000 0.997 38 E CA 1.573 57.952 56.400 -0.034 0.000 0.801 38 E CB -0.028 29.666 29.700 -0.010 0.000 0.746 38 E HN 0.526 nan 8.360 nan 0.000 0.450 39 E N 0.315 120.493 120.200 -0.038 0.000 2.072 39 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 39 E C 2.044 178.610 176.600 -0.057 0.000 0.985 39 E CA 0.843 57.233 56.400 -0.016 0.000 0.801 39 E CB -0.084 29.635 29.700 0.031 0.000 0.750 39 E HN 0.229 nan 8.360 nan 0.000 0.452 40 A N 1.217 123.961 122.820 -0.127 0.000 1.930 40 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 40 A C 2.399 179.840 177.584 -0.238 0.000 1.175 40 A CA 1.905 53.829 52.037 -0.189 0.000 0.627 40 A CB -0.983 17.851 19.000 -0.277 0.000 0.815 40 A HN 0.376 nan 8.150 nan 0.000 0.443 41 T N -1.525 112.908 114.554 -0.201 0.000 3.160 41 T HA 0.139 4.489 4.350 -0.000 0.000 0.257 41 T C 1.407 176.151 174.700 0.072 0.000 1.147 41 T CA 0.719 62.735 62.100 -0.140 0.000 1.064 41 T CB -0.527 68.403 68.868 0.104 0.000 0.949 41 T HN 0.327 nan 8.240 nan 0.000 0.526 42 L N 0.794 122.033 121.223 0.027 0.000 2.549 42 L HA 0.188 4.528 4.340 -0.000 0.000 0.230 42 L C 1.916 178.840 176.870 0.091 0.000 1.162 42 L CA -0.128 54.754 54.840 0.071 0.000 0.834 42 L CB -1.107 40.975 42.059 0.038 0.000 0.947 42 L HN 0.363 nan 8.230 nan 0.000 0.452 43 A N 1.253 124.095 122.820 0.037 0.000 2.547 43 A HA 0.195 4.515 4.320 -0.000 0.000 0.233 43 A C -1.866 175.891 177.584 0.289 0.000 1.067 43 A CA -0.718 51.364 52.037 0.075 0.000 0.763 43 A CB -0.568 18.351 19.000 -0.136 0.000 1.007 43 A HN 0.032 nan 8.150 nan 0.000 0.506 44 P HA 0.424 nan 4.420 nan 0.000 0.276 44 P C -0.567 176.930 177.300 0.327 0.000 1.252 44 P CA -0.137 63.106 63.100 0.238 0.000 0.802 44 P CB 1.249 33.036 31.700 0.144 0.000 1.035 45 S N -1.204 114.608 115.700 0.188 0.000 2.547 45 S HA 0.351 4.821 4.470 -0.000 0.000 0.270 45 S C -0.630 173.998 174.600 0.047 0.000 1.150 45 S CA -0.829 57.425 58.200 0.090 0.000 0.850 45 S CB 0.470 63.578 63.200 -0.154 0.000 1.118 45 S HN 0.269 nan 8.310 nan 0.000 0.461 46 S N 1.812 117.539 115.700 0.045 0.000 2.575 46 S HA 0.201 4.670 4.470 -0.000 0.000 0.295 46 S C 1.396 176.027 174.600 0.052 0.000 1.267 46 S CA 0.279 58.524 58.200 0.076 0.000 1.074 46 S CB 0.108 63.381 63.200 0.121 0.000 0.829 46 S HN 2.097 nan 8.310 nan 0.000 0.497 47 V N 0.839 120.817 119.914 0.107 0.000 3.669 47 V HA -0.346 3.774 4.120 -0.000 0.000 0.202 47 V C 0.202 176.391 176.094 0.159 0.000 0.483 47 V CA 1.071 63.458 62.300 0.145 0.000 1.003 47 V CB -2.824 29.084 31.823 0.141 0.000 1.111 47 V HN 1.092 nan 8.190 nan 0.000 1.168 51 P HA -0.042 nan 4.420 nan 0.000 0.249 51 P C -0.338 176.800 177.300 -0.270 0.000 1.229 51 P CA 0.267 63.107 63.100 -0.433 0.000 0.788 51 P CB -0.063 31.484 31.700 -0.255 0.000 1.072 52 W N 1.658 122.914 121.300 -0.075 0.000 2.202 52 W HA 0.543 5.203 4.660 -0.000 0.000 0.332 52 W C 0.171 176.449 176.519 -0.402 0.000 1.263 52 W CA -0.677 56.523 57.345 -0.242 0.000 1.223 52 W CB 0.008 29.312 29.460 -0.259 0.000 1.128 52 W HN -0.270 nan 8.180 nan 0.000 0.573 53 R N 1.929 122.233 120.500 -0.326 0.000 2.740 53 R HA 0.599 4.939 4.340 -0.000 0.000 0.273 53 R C -1.775 174.195 176.300 -0.550 0.000 0.998 53 R CA -1.434 54.450 56.100 -0.360 0.000 0.900 53 R CB 1.677 31.886 30.300 -0.152 0.000 1.223 53 R HN 0.554 nan 8.270 nan 0.000 0.466 54 F N 1.162 121.174 119.950 0.104 0.000 2.556 54 F HA 0.520 5.047 4.527 -0.000 0.000 0.314 54 F C -0.029 175.766 175.800 -0.008 0.000 1.106 54 F CA -0.792 57.247 58.000 0.066 0.000 0.911 54 F CB 1.651 40.653 39.000 0.003 0.000 1.190 54 F HN 0.054 nan 8.300 nan 0.000 0.448 55 L N 3.725 125.048 121.223 0.166 0.000 2.287 55 L HA 0.576 4.916 4.340 -0.000 0.000 0.287 55 L C -0.762 176.067 176.870 -0.069 0.000 1.022 55 L CA -1.046 53.779 54.840 -0.026 0.000 0.814 55 L CB 1.665 43.626 42.059 -0.164 0.000 1.217 55 L HN 0.329 nan 8.230 nan 0.000 0.420 56 V N 5.432 125.291 119.914 -0.092 0.000 2.320 56 V HA 0.263 4.383 4.120 -0.000 0.000 0.265 56 V C 0.348 176.348 176.094 -0.156 0.000 1.048 56 V CA -0.109 62.115 62.300 -0.128 0.000 0.865 56 V CB 0.738 32.489 31.823 -0.120 0.000 1.043 56 V HN 0.513 nan 8.190 nan 0.000 0.474 57 I N 5.574 126.031 120.570 -0.190 0.000 2.282 57 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 57 I C 0.495 176.542 176.117 -0.117 0.000 1.090 57 I CA -0.049 61.144 61.300 -0.178 0.000 1.231 57 I CB 0.749 38.598 38.000 -0.251 0.000 1.434 57 I HN 0.695 nan 8.210 nan 0.000 0.487 58 D N 1.991 122.339 120.400 -0.086 0.000 2.480 58 D HA -0.005 4.635 4.640 -0.000 0.000 0.243 58 D C 0.829 177.101 176.300 -0.046 0.000 1.120 58 D CA 0.002 53.952 54.000 -0.084 0.000 0.835 58 D CB 0.097 40.832 40.800 -0.109 0.000 1.204 58 D HN 0.363 nan 8.370 nan 0.000 0.513 59 S N 0.033 115.722 115.700 -0.018 0.000 2.603 59 S HA 0.090 4.560 4.470 -0.000 0.000 0.268 59 S C 1.238 175.844 174.600 0.012 0.000 1.317 59 S CA -0.467 57.733 58.200 -0.000 0.000 1.012 59 S CB 2.119 65.328 63.200 0.015 0.000 0.926 59 S HN 0.078 nan 8.310 nan 0.000 0.539 60 E N 1.129 121.334 120.200 0.008 0.000 2.097 60 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 60 E C 2.013 178.626 176.600 0.023 0.000 1.000 60 E CA 1.960 58.367 56.400 0.011 0.000 0.804 60 E CB -0.549 29.154 29.700 0.006 0.000 0.740 60 E HN 0.821 nan 8.360 nan 0.000 0.454 61 E N -0.539 119.676 120.200 0.026 0.000 2.077 61 E HA -0.116 4.233 4.350 -0.000 0.000 0.193 61 E C 2.101 178.740 176.600 0.065 0.000 0.989 61 E CA 1.441 57.859 56.400 0.031 0.000 0.800 61 E CB -1.027 28.688 29.700 0.025 0.000 0.746 61 E HN 0.553 nan 8.360 nan 0.000 0.452 62 G N 0.742 109.610 108.800 0.113 0.000 2.421 62 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.216 62 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.216 62 G C 1.776 176.811 174.900 0.225 0.000 1.171 62 G CA 1.023 46.273 45.100 0.250 0.000 0.775 62 G HN 0.328 nan 8.290 nan 0.000 0.543 63 K N 0.983 121.446 120.400 0.105 0.000 2.063 63 K HA 0.001 4.321 4.320 -0.000 0.000 0.208 63 K C 2.860 179.501 176.600 0.067 0.000 1.048 63 K CA 1.215 57.544 56.287 0.071 0.000 0.928 63 K CB -0.709 31.805 32.500 0.025 0.000 0.713 63 K HN 0.279 nan 8.250 nan 0.000 0.442 64 A N 0.874 123.723 122.820 0.047 0.000 1.930 64 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 64 A C 2.307 179.897 177.584 0.009 0.000 1.175 64 A CA 2.035 54.086 52.037 0.022 0.000 0.627 64 A CB -0.813 18.192 19.000 0.008 0.000 0.815 64 A HN 0.312 nan 8.150 nan 0.000 0.443 65 T N 0.005 114.560 114.554 0.001 0.000 2.777 65 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 65 T C 1.812 176.503 174.700 -0.014 0.000 1.040 65 T CA 1.487 63.526 62.100 -0.101 0.000 1.141 65 T CB -0.295 68.367 68.868 -0.344 0.000 0.868 65 T HN 0.310 nan 8.240 nan 0.000 0.444 66 L N 1.440 122.772 121.223 0.182 0.000 2.072 66 L HA 0.204 4.544 4.340 -0.000 0.000 0.205 66 L C 2.605 179.534 176.870 0.098 0.000 1.079 66 L CA 1.618 56.595 54.840 0.228 0.000 0.752 66 L CB -1.138 41.056 42.059 0.226 0.000 0.906 66 L HN 0.207 nan 8.230 nan 0.000 0.436 67 A N 0.877 123.732 122.820 0.059 0.000 1.873 67 A HA -0.158 4.161 4.320 -0.000 0.000 0.218 67 A C -0.056 177.538 177.584 0.016 0.000 1.193 67 A CA 2.200 54.255 52.037 0.030 0.000 0.629 67 A CB -2.316 16.698 19.000 0.023 0.000 0.826 67 A HN 0.499 nan 8.150 nan 0.000 0.447 68 P HA -0.089 nan 4.420 nan 0.000 0.225 68 P C 1.057 178.357 177.300 -0.000 0.000 1.148 68 P CA 0.860 63.961 63.100 0.001 0.000 0.779 68 P CB -0.196 31.501 31.700 -0.004 0.000 0.780 69 L N -1.578 119.661 121.223 0.026 0.000 2.558 69 L HA 0.187 4.527 4.340 -0.000 0.000 0.225 69 L C 2.054 178.947 176.870 0.040 0.000 1.128 69 L CA 0.487 55.358 54.840 0.051 0.000 0.868 69 L CB -0.554 41.581 42.059 0.126 0.000 1.006 69 L HN -0.096 nan 8.230 nan 0.000 0.454 70 A N -0.575 122.240 122.820 -0.008 0.000 2.345 70 A HA 0.125 4.445 4.320 -0.000 0.000 0.225 70 A C 1.160 178.620 177.584 -0.208 0.000 1.243 70 A CA -0.159 51.855 52.037 -0.038 0.000 0.875 70 A CB -0.015 18.971 19.000 -0.024 0.000 0.929 70 A HN 0.302 nan 8.150 nan 0.000 0.502 71 K N -1.813 118.413 120.400 -0.290 0.000 2.554 71 K HA -0.310 4.009 4.320 -0.000 0.000 0.167 71 K C 0.178 176.526 176.600 -0.419 0.000 0.814 71 K CA 2.466 58.384 56.287 -0.616 0.000 0.416 71 K CB -1.558 30.019 32.500 -1.538 0.000 0.752 71 K HN 0.601 nan 8.250 nan 0.000 0.770 72 F N 0.603 120.588 119.950 0.059 0.000 2.708 72 F HA 0.388 4.915 4.527 -0.000 0.000 0.300 72 F C 0.511 176.340 175.800 0.050 0.000 1.118 72 F CA -0.605 57.424 58.000 0.048 0.000 1.307 72 F CB 0.170 39.195 39.000 0.042 0.000 0.986 72 F HN 0.096 nan 8.300 nan 0.000 0.522 73 N N 1.052 119.806 118.700 0.091 0.000 2.467 73 N HA 0.046 4.786 4.740 -0.000 0.000 0.278 73 N C 1.072 176.616 175.510 0.056 0.000 1.306 73 N CA 0.107 53.214 53.050 0.094 0.000 0.905 73 N CB 0.360 38.894 38.487 0.078 0.000 1.236 73 N HN 0.320 nan 8.380 nan 0.000 0.509 74 Q N 0.139 119.973 119.800 0.057 0.000 2.172 74 Q HA 0.015 4.355 4.340 -0.000 0.000 0.200 74 Q C 1.976 178.008 176.000 0.053 0.000 0.964 74 Q CA 0.833 56.663 55.803 0.044 0.000 0.855 74 Q CB 0.034 28.797 28.738 0.042 0.000 0.918 74 Q HN 0.214 nan 8.270 nan 0.000 0.444 75 V N 1.164 121.115 119.914 0.062 0.000 2.358 75 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 75 V C 2.164 178.313 176.094 0.093 0.000 1.047 75 V CA 1.814 64.150 62.300 0.060 0.000 1.035 75 V CB -0.497 31.352 31.823 0.042 0.000 0.658 75 V HN 0.304 nan 8.190 nan 0.000 0.452 76 Q N -0.218 119.646 119.800 0.107 0.000 2.050 76 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 76 Q C 2.272 178.349 176.000 0.129 0.000 0.980 76 Q CA 1.864 57.782 55.803 0.191 0.000 0.840 76 Q CB -0.629 28.204 28.738 0.158 0.000 0.898 76 Q HN 0.499 nan 8.270 nan 0.000 0.424 77 V N 1.040 120.987 119.914 0.055 0.000 2.295 77 V HA -0.239 3.880 4.120 -0.000 0.000 0.246 77 V C 2.147 178.250 176.094 0.015 0.000 1.049 77 V CA 1.811 64.117 62.300 0.009 0.000 1.024 77 V CB -0.492 31.333 31.823 0.003 0.000 0.648 77 V HN 0.337 nan 8.190 nan 0.000 0.447 78 E N 0.713 120.935 120.200 0.036 0.000 2.028 78 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 78 E C 2.453 179.078 176.600 0.041 0.000 0.988 78 E CA 2.115 58.535 56.400 0.033 0.000 0.799 78 E CB -0.725 28.997 29.700 0.036 0.000 0.755 78 E HN 0.796 nan 8.360 nan 0.000 0.447 79 T N -0.694 113.911 114.554 0.086 0.000 3.043 79 T HA -0.006 4.344 4.350 -0.000 0.000 0.263 79 T C 1.289 176.052 174.700 0.106 0.000 1.094 79 T CA 0.454 62.624 62.100 0.117 0.000 1.127 79 T CB -0.231 68.735 68.868 0.163 0.000 0.905 79 T HN 0.076 nan 8.240 nan 0.000 0.490 80 S N 1.218 116.931 115.700 0.021 0.000 2.584 80 S HA 0.257 4.727 4.470 -0.000 0.000 0.270 80 S C 1.311 175.759 174.600 -0.254 0.000 1.346 80 S CA -0.351 57.651 58.200 -0.331 0.000 1.018 80 S CB 1.118 64.034 63.200 -0.472 0.000 0.899 80 S HN 0.220 nan 8.310 nan 0.000 0.542 81 S N 1.380 116.874 115.700 -0.344 0.000 2.382 81 S HA 0.254 4.724 4.470 -0.000 0.000 0.228 81 S C 0.852 175.306 174.600 -0.242 0.000 1.027 81 S CA 0.984 59.029 58.200 -0.258 0.000 0.991 81 S CB -0.539 62.466 63.200 -0.326 0.000 0.823 81 S HN 1.177 nan 8.310 nan 0.000 0.469 82 A N -0.109 122.534 122.820 -0.294 0.000 2.610 82 A HA 0.656 4.975 4.320 -0.000 0.000 0.291 82 A C -1.528 175.908 177.584 -0.248 0.000 1.086 82 A CA -0.600 51.295 52.037 -0.237 0.000 0.677 82 A CB 1.171 20.029 19.000 -0.237 0.000 1.278 82 A HN 0.025 nan 8.150 nan 0.000 0.414 83 V N 1.537 121.332 119.914 -0.198 0.000 2.384 83 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 83 V C -0.445 175.532 176.094 -0.194 0.000 1.020 83 V CA -0.159 62.023 62.300 -0.196 0.000 0.850 83 V CB 1.248 32.967 31.823 -0.173 0.000 0.987 83 V HN 0.639 nan 8.190 nan 0.000 0.436 84 I N 4.458 124.919 120.570 -0.182 0.000 2.312 84 I HA 0.512 4.682 4.170 -0.000 0.000 0.291 84 I C 0.719 176.764 176.117 -0.119 0.000 1.031 84 I CA -0.011 61.211 61.300 -0.130 0.000 1.293 84 I CB 1.228 39.154 38.000 -0.124 0.000 1.403 84 I HN 0.681 nan 8.210 nan 0.000 0.484 85 A N 7.191 129.947 122.820 -0.107 0.000 2.276 85 A HA 0.620 4.940 4.320 -0.000 0.000 0.300 85 A C -0.271 177.250 177.584 -0.104 0.000 1.235 85 A CA -0.427 51.498 52.037 -0.188 0.000 0.867 85 A CB 0.461 19.383 19.000 -0.131 0.000 1.137 85 A HN 0.484 nan 8.150 nan 0.000 0.527 86 V N 3.291 123.056 119.914 -0.248 0.000 2.427 86 V HA 0.595 4.715 4.120 -0.000 0.000 0.286 86 V C -0.587 175.254 176.094 -0.422 0.000 1.034 86 V CA -0.025 62.181 62.300 -0.156 0.000 0.893 86 V CB 0.490 32.304 31.823 -0.015 0.000 0.982 86 V HN 0.723 nan 8.190 nan 0.000 0.452 87 F N 1.389 121.282 119.950 -0.096 0.000 2.603 87 F HA 0.791 5.318 4.527 -0.000 0.000 0.317 87 F C 0.629 176.428 175.800 -0.002 0.000 1.066 87 F CA -0.764 57.232 58.000 -0.008 0.000 0.941 87 F CB 2.118 41.120 39.000 0.004 0.000 1.291 87 F HN 0.566 nan 8.300 nan 0.000 0.472 88 G N 0.668 109.632 108.800 0.274 0.000 2.379 88 G HA2 0.456 4.416 3.960 -0.000 0.000 0.327 88 G HA3 0.456 4.416 3.960 -0.000 0.000 0.327 88 G C -1.507 173.519 174.900 0.209 0.000 1.145 88 G CA -0.299 44.905 45.100 0.173 0.000 0.905 88 G HN 0.514 nan 8.290 nan 0.000 0.466 92 A N 1.479 124.223 122.820 -0.126 0.000 1.958 92 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 92 A C 1.892 179.373 177.584 -0.171 0.000 1.178 92 A CA 1.233 53.181 52.037 -0.148 0.000 0.642 92 A CB -0.359 18.530 19.000 -0.185 0.000 0.816 92 A HN 0.235 nan 8.150 nan 0.000 0.453 93 I N 0.397 120.850 120.570 -0.196 0.000 2.614 93 I HA -0.162 4.008 4.170 -0.000 0.000 0.258 93 I C 1.180 177.207 176.117 -0.150 0.000 1.189 93 I CA 1.324 62.490 61.300 -0.224 0.000 1.462 93 I CB -1.328 36.515 38.000 -0.262 0.000 1.092 93 I HN 0.275 nan 8.210 nan 0.000 0.442 94 D N 0.518 120.850 120.400 -0.112 0.000 2.311 94 D HA -0.167 4.473 4.640 -0.000 0.000 0.212 94 D C 1.914 178.174 176.300 -0.066 0.000 0.972 94 D CA 0.814 54.766 54.000 -0.080 0.000 0.887 94 D CB -0.003 40.758 40.800 -0.066 0.000 0.915 94 D HN 0.325 nan 8.370 nan 0.000 0.497 95 Q N -0.310 119.446 119.800 -0.073 0.000 2.360 95 Q HA 0.108 4.448 4.340 -0.000 0.000 0.202 95 Q C 1.944 177.924 176.000 -0.034 0.000 0.915 95 Q CA -0.167 55.609 55.803 -0.045 0.000 0.943 95 Q CB 0.236 28.947 28.738 -0.045 0.000 1.064 95 Q HN 0.291 nan 8.270 nan 0.000 0.511 96 L N 1.433 122.611 121.223 -0.076 0.000 2.013 96 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 96 L C 1.969 178.813 176.870 -0.043 0.000 1.073 96 L CA 1.898 56.681 54.840 -0.095 0.000 0.753 96 L CB -0.072 41.852 42.059 -0.225 0.000 0.890 96 L HN 0.167 nan 8.230 nan 0.000 0.432 97 E N -1.123 119.046 120.200 -0.052 0.000 2.107 97 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 97 E C 1.863 178.491 176.600 0.047 0.000 0.982 97 E CA 0.924 57.316 56.400 -0.013 0.000 0.809 97 E CB -0.195 29.489 29.700 -0.028 0.000 0.756 97 E HN 0.514 nan 8.360 nan 0.000 0.459 98 N N 1.527 120.248 118.700 0.035 0.000 2.069 98 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 98 N C 1.724 177.278 175.510 0.074 0.000 1.031 98 N CA 1.165 54.241 53.050 0.043 0.000 0.852 98 N CB -0.190 38.311 38.487 0.024 0.000 1.018 98 N HN 0.096 nan 8.380 nan 0.000 0.423 99 I N -0.612 120.022 120.570 0.106 0.000 2.127 99 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 99 I C 1.615 177.819 176.117 0.144 0.000 1.075 99 I CA 1.243 62.621 61.300 0.129 0.000 1.334 99 I CB -0.393 37.708 38.000 0.169 0.000 1.040 99 I HN 0.170 nan 8.210 nan 0.000 0.405 100 Y N 0.759 121.051 120.300 -0.013 0.000 2.263 100 Y HA -0.195 4.355 4.550 -0.000 0.000 0.292 100 Y C 2.323 178.222 175.900 -0.002 0.000 1.130 100 Y CA 0.855 58.951 58.100 -0.006 0.000 1.179 100 Y CB -0.729 37.727 38.460 -0.008 0.000 0.998 100 Y HN 0.192 nan 8.280 nan 0.000 0.532 101 D N -0.746 119.741 120.400 0.144 0.000 2.123 101 D HA -0.155 4.484 4.640 -0.000 0.000 0.196 101 D C 2.097 178.424 176.300 0.045 0.000 0.992 101 D CA 1.997 56.043 54.000 0.075 0.000 0.833 101 D CB -0.548 40.285 40.800 0.054 0.000 0.954 101 D HN 0.254 nan 8.370 nan 0.000 0.455 102 T N 0.583 115.161 114.554 0.039 0.000 2.746 102 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 102 T C 1.996 176.696 174.700 0.000 0.000 1.039 102 T CA 1.502 63.613 62.100 0.018 0.000 1.142 102 T CB -0.324 68.555 68.868 0.018 0.000 0.866 102 T HN 0.209 nan 8.240 nan 0.000 0.444 103 A N 1.004 123.811 122.820 -0.022 0.000 1.908 103 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 103 A C 2.589 180.159 177.584 -0.023 0.000 1.181 103 A CA 1.514 53.520 52.037 -0.051 0.000 0.627 103 A CB -0.997 17.921 19.000 -0.136 0.000 0.818 103 A HN 0.372 nan 8.150 nan 0.000 0.445 104 V N -0.077 119.837 119.914 0.000 0.000 2.270 104 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 104 V C 2.370 178.469 176.094 0.008 0.000 1.043 104 V CA 2.259 64.565 62.300 0.010 0.000 1.014 104 V CB -1.017 30.823 31.823 0.028 0.000 0.645 104 V HN 0.645 nan 8.190 nan 0.000 0.447 105 E N 0.230 120.437 120.200 0.011 0.000 2.070 105 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 105 E C 2.039 178.642 176.600 0.005 0.000 1.004 105 E CA 1.458 57.864 56.400 0.010 0.000 0.805 105 E CB -0.197 29.510 29.700 0.012 0.000 0.744 105 E HN 0.526 nan 8.360 nan 0.000 0.451 106 K N -0.730 119.671 120.400 0.002 0.000 2.487 106 K HA 0.056 4.375 4.320 -0.000 0.000 0.192 106 K C 0.786 177.384 176.600 -0.003 0.000 1.027 106 K CA 0.431 56.718 56.287 -0.000 0.000 1.054 106 K CB 0.560 33.059 32.500 -0.002 0.000 0.824 106 K HN 0.291 nan 8.250 nan 0.000 0.510 107 G N 1.376 110.174 108.800 -0.003 0.000 2.143 107 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 107 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 107 G C 0.140 175.035 174.900 -0.008 0.000 0.991 107 G CA 0.042 45.141 45.100 -0.003 0.000 0.689 107 G HN 0.151 nan 8.290 nan 0.000 0.522 111 Q N 0.356 120.171 119.800 0.025 0.000 2.135 111 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 111 Q C 1.763 177.784 176.000 0.034 0.000 0.981 111 Q CA 2.347 58.169 55.803 0.032 0.000 0.856 111 Q CB 0.237 28.989 28.738 0.024 0.000 0.902 111 Q HN 0.485 nan 8.270 nan 0.000 0.425 112 E N -0.919 119.297 120.200 0.027 0.000 2.049 112 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 112 E C 1.869 178.490 176.600 0.035 0.000 1.007 112 E CA 1.623 58.039 56.400 0.026 0.000 0.809 112 E CB -0.850 28.862 29.700 0.020 0.000 0.749 112 E HN 0.460 nan 8.360 nan 0.000 0.450 113 V N 1.847 121.786 119.914 0.041 0.000 2.295 113 V HA -0.211 3.908 4.120 -0.000 0.000 0.246 113 V C 2.947 179.093 176.094 0.087 0.000 1.049 113 V CA 2.401 64.734 62.300 0.055 0.000 1.024 113 V CB -0.915 30.936 31.823 0.048 0.000 0.648 113 V HN 0.401 nan 8.190 nan 0.000 0.447 114 R N 0.374 120.934 120.500 0.100 0.000 2.091 114 R HA -0.203 4.136 4.340 -0.000 0.000 0.238 114 R C 1.871 178.224 176.300 0.090 0.000 1.136 114 R CA 2.225 58.416 56.100 0.151 0.000 0.959 114 R CB -0.668 29.715 30.300 0.138 0.000 0.856 114 R HN 0.500 nan 8.270 nan 0.000 0.437 115 D N -0.216 120.217 120.400 0.055 0.000 2.264 115 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 115 D C 1.917 178.229 176.300 0.020 0.000 0.966 115 D CA 0.718 54.736 54.000 0.029 0.000 0.864 115 D CB -0.121 40.692 40.800 0.023 0.000 0.933 115 D HN 0.312 nan 8.370 nan 0.000 0.499 116 R N 0.288 120.806 120.500 0.030 0.000 2.090 116 R HA 0.041 4.381 4.340 -0.000 0.000 0.219 116 R C 1.996 178.307 176.300 0.019 0.000 1.100 116 R CA 0.530 56.643 56.100 0.022 0.000 0.991 116 R CB 0.197 30.513 30.300 0.026 0.000 0.893 116 R HN 0.086 nan 8.270 nan 0.000 0.443 117 Q N -0.090 119.735 119.800 0.042 0.000 2.083 117 Q HA -0.079 4.261 4.340 -0.000 0.000 0.198 117 Q C 2.138 178.100 176.000 -0.063 0.000 0.969 117 Q CA 1.456 57.282 55.803 0.037 0.000 0.838 117 Q CB 0.198 29.026 28.738 0.150 0.000 0.900 117 Q HN 0.158 nan 8.270 nan 0.000 0.436 118 V N 1.952 121.797 119.914 -0.114 0.000 2.233 118 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 118 V C -0.856 175.160 176.094 -0.129 0.000 1.050 118 V CA 2.221 64.384 62.300 -0.228 0.000 1.010 118 V CB -1.536 30.170 31.823 -0.196 0.000 0.637 118 V HN 0.339 nan 8.190 nan 0.000 0.444 119 P HA -0.167 nan 4.420 nan 0.000 0.216 119 P C 1.619 178.901 177.300 -0.031 0.000 1.150 119 P CA 2.279 65.353 63.100 -0.043 0.000 0.837 119 P CB -0.151 31.534 31.700 -0.026 0.000 0.786 120 A N 0.128 122.934 122.820 -0.025 0.000 1.883 120 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 120 A C 2.387 179.970 177.584 -0.002 0.000 1.186 120 A CA 1.670 53.700 52.037 -0.012 0.000 0.624 120 A CB -1.634 17.365 19.000 -0.003 0.000 0.822 120 A HN 0.122 nan 8.150 nan 0.000 0.444 121 I N -0.669 119.898 120.570 -0.006 0.000 2.226 121 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 121 I C 2.820 179.003 176.117 0.110 0.000 1.100 121 I CA 1.679 63.014 61.300 0.057 0.000 1.374 121 I CB -0.463 37.519 38.000 -0.030 0.000 1.057 121 I HN 0.443 nan 8.210 nan 0.000 0.413 122 Q N 0.633 120.442 119.800 0.015 0.000 2.124 122 Q HA -0.058 4.281 4.340 -0.000 0.000 0.202 122 Q C 1.459 177.484 176.000 0.042 0.000 0.977 122 Q CA 1.013 56.830 55.803 0.023 0.000 0.850 122 Q CB -0.378 28.342 28.738 -0.029 0.000 0.901 122 Q HN 0.606 nan 8.270 nan 0.000 0.429 126 E N 1.199 121.438 120.200 0.065 0.000 2.153 126 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 126 E C 0.722 177.321 176.600 -0.003 0.000 0.988 126 E CA 1.655 58.070 56.400 0.024 0.000 0.811 126 E CB -0.179 29.526 29.700 0.008 0.000 0.746 126 E HN 0.610 nan 8.360 nan 0.000 0.466 127 N N -0.550 118.130 118.700 -0.033 0.000 2.320 127 N HA 0.065 4.804 4.740 -0.000 0.000 0.237 127 N C -0.963 174.508 175.510 -0.065 0.000 1.129 127 N CA -0.113 52.910 53.050 -0.045 0.000 0.854 127 N CB 0.802 39.259 38.487 -0.050 0.000 1.083 127 N HN -0.188 nan 8.380 nan 0.000 0.504 128 V N 1.367 121.247 119.914 -0.056 0.000 2.347 128 V HA 0.455 4.575 4.120 -0.000 0.000 0.280 128 V C -2.024 174.071 176.094 0.001 0.000 1.021 128 V CA -1.683 60.586 62.300 -0.050 0.000 0.847 128 V CB 1.379 33.160 31.823 -0.070 0.000 0.990 128 V HN 0.188 nan 8.190 nan 0.000 0.444 129 P HA 0.272 nan 4.420 nan 0.000 0.274 129 P C 0.721 178.030 177.300 0.016 0.000 1.246 129 P CA -0.310 62.792 63.100 0.004 0.000 0.795 129 P CB 0.897 32.595 31.700 -0.002 0.000 1.006 130 A N 1.369 124.196 122.820 0.011 0.000 1.940 130 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 130 A C 2.096 179.689 177.584 0.016 0.000 1.176 130 A CA 2.375 54.419 52.037 0.012 0.000 0.631 130 A CB -1.815 17.186 19.000 0.002 0.000 0.814 130 A HN 0.633 nan 8.150 nan 0.000 0.446 131 S N 0.236 115.944 115.700 0.012 0.000 2.382 131 S HA 0.038 4.508 4.470 -0.000 0.000 0.228 131 S C 2.061 176.672 174.600 0.020 0.000 1.027 131 S CA 1.229 59.437 58.200 0.014 0.000 0.991 131 S CB -0.622 62.584 63.200 0.009 0.000 0.823 131 S HN 0.863 nan 8.310 nan 0.000 0.469 132 A N 1.574 124.406 122.820 0.020 0.000 1.930 132 A HA 0.228 4.548 4.320 -0.000 0.000 0.215 132 A C 2.141 179.754 177.584 0.049 0.000 1.176 132 A CA 1.061 53.113 52.037 0.025 0.000 0.632 132 A CB -0.716 18.289 19.000 0.010 0.000 0.819 132 A HN 0.433 nan 8.150 nan 0.000 0.445 133 L N 0.256 121.516 121.223 0.061 0.000 2.046 133 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 133 L C 2.259 179.161 176.870 0.053 0.000 1.077 133 L CA 2.616 57.507 54.840 0.085 0.000 0.747 133 L CB -0.562 41.543 42.059 0.077 0.000 0.896 133 L HN 0.460 nan 8.230 nan 0.000 0.432 134 K N -0.816 119.606 120.400 0.038 0.000 2.057 134 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 134 K C 1.743 178.368 176.600 0.041 0.000 1.049 134 K CA 1.755 58.063 56.287 0.034 0.000 0.931 134 K CB -0.161 32.355 32.500 0.028 0.000 0.714 134 K HN 0.351 nan 8.250 nan 0.000 0.440 135 D N 0.021 120.445 120.400 0.040 0.000 2.104 135 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 135 D C 1.944 178.276 176.300 0.052 0.000 0.994 135 D CA 1.386 55.411 54.000 0.042 0.000 0.830 135 D CB -0.464 40.357 40.800 0.035 0.000 0.959 135 D HN 0.199 nan 8.370 nan 0.000 0.452 136 S N -0.280 115.456 115.700 0.060 0.000 2.356 136 S HA -0.098 4.371 4.470 -0.000 0.000 0.223 136 S C 2.129 176.766 174.600 0.063 0.000 1.032 136 S CA 0.664 58.906 58.200 0.071 0.000 1.005 136 S CB -0.291 62.968 63.200 0.100 0.000 0.867 136 S HN 0.195 nan 8.310 nan 0.000 0.449 137 I N 1.225 121.825 120.570 0.049 0.000 2.286 137 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 137 I C 2.250 178.414 176.117 0.078 0.000 1.115 137 I CA 0.968 62.293 61.300 0.042 0.000 1.392 137 I CB -0.353 37.661 38.000 0.023 0.000 1.065 137 I HN 0.329 nan 8.210 nan 0.000 0.418 138 L N 0.403 121.669 121.223 0.072 0.000 2.017 138 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 138 L C 2.546 179.469 176.870 0.089 0.000 1.073 138 L CA 1.601 56.487 54.840 0.076 0.000 0.745 138 L CB -0.468 41.626 42.059 0.058 0.000 0.894 138 L HN 0.205 nan 8.230 nan 0.000 0.432 139 I N -0.064 120.557 120.570 0.085 0.000 2.127 139 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 139 I C 2.127 178.325 176.117 0.135 0.000 1.075 139 I CA 1.419 62.775 61.300 0.093 0.000 1.334 139 I CB -0.439 37.609 38.000 0.079 0.000 1.040 139 I HN 0.263 nan 8.210 nan 0.000 0.405 140 D N 0.400 120.898 120.400 0.165 0.000 2.144 140 D HA -0.131 4.508 4.640 -0.000 0.000 0.199 140 D C 2.383 178.930 176.300 0.412 0.000 0.984 140 D CA 1.228 55.400 54.000 0.286 0.000 0.834 140 D CB -0.215 40.709 40.800 0.205 0.000 0.955 140 D HN 0.190 nan 8.370 nan 0.000 0.465 141 S N -0.066 115.813 115.700 0.299 0.000 2.402 141 S HA -0.041 4.429 4.470 -0.000 0.000 0.229 141 S C 2.094 176.788 174.600 0.157 0.000 1.021 141 S CA 0.996 59.357 58.200 0.268 0.000 0.974 141 S CB -0.411 62.894 63.200 0.175 0.000 0.800 141 S HN 0.407 nan 8.310 nan 0.000 0.484 142 G N 2.026 110.902 108.800 0.126 0.000 2.446 142 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 142 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 142 G C 1.326 176.269 174.900 0.072 0.000 1.168 142 G CA 0.667 45.818 45.100 0.085 0.000 0.771 142 G HN 0.420 nan 8.290 nan 0.000 0.551 143 L N -0.131 121.154 121.223 0.102 0.000 1.989 143 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 143 L C 2.876 179.735 176.870 -0.018 0.000 1.071 143 L CA 1.030 55.916 54.840 0.077 0.000 0.749 143 L CB -0.746 41.404 42.059 0.152 0.000 0.890 143 L HN 0.166 nan 8.230 nan 0.000 0.431 144 V N -0.836 119.011 119.914 -0.112 0.000 2.427 144 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 144 V C 1.667 177.662 176.094 -0.164 0.000 1.051 144 V CA 0.939 63.018 62.300 -0.369 0.000 1.048 144 V CB 0.084 31.309 31.823 -0.996 0.000 0.666 144 V HN 0.366 nan 8.190 nan 0.000 0.456 151 V N 1.301 121.224 119.914 0.015 0.000 2.343 151 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 151 V C 2.721 178.894 176.094 0.131 0.000 1.051 151 V CA 2.370 64.713 62.300 0.071 0.000 1.036 151 V CB -0.622 31.213 31.823 0.020 0.000 0.654 151 V HN 0.492 nan 8.190 nan 0.000 0.451 152 A N 0.077 122.930 122.820 0.056 0.000 1.917 152 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 152 A C 2.365 180.048 177.584 0.165 0.000 1.182 152 A CA 2.189 54.297 52.037 0.118 0.000 0.633 152 A CB -0.518 18.519 19.000 0.061 0.000 0.819 152 A HN 0.545 nan 8.150 nan 0.000 0.448 153 R N -0.857 119.691 120.500 0.079 0.000 2.115 153 R HA 0.052 4.391 4.340 -0.000 0.000 0.226 153 R C 2.410 178.712 176.300 0.002 0.000 1.100 153 R CA 0.900 57.017 56.100 0.027 0.000 0.980 153 R CB -0.387 29.907 30.300 -0.010 0.000 0.875 153 R HN 0.515 nan 8.270 nan 0.000 0.445 154 A N 0.668 123.508 122.820 0.034 0.000 1.972 154 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 154 A C 1.429 178.961 177.584 -0.086 0.000 1.169 154 A CA 1.150 53.178 52.037 -0.015 0.000 0.635 154 A CB -0.491 18.516 19.000 0.012 0.000 0.810 154 A HN 0.349 nan 8.150 nan 0.000 0.446 155 H N -1.505 117.522 119.070 -0.072 0.000 2.539 155 H HA 0.212 4.768 4.556 -0.000 0.000 0.267 155 H C 1.587 176.661 175.328 -0.423 0.000 0.982 155 H CA 0.566 56.527 56.048 -0.145 0.000 1.146 155 H CB 0.203 29.982 29.762 0.027 0.000 1.382 155 H HN 0.654 nan 8.280 nan 0.000 0.577 156 G N 0.371 109.022 108.800 -0.247 0.000 2.157 156 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 156 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 156 G C -0.407 174.261 174.900 -0.387 0.000 0.979 156 G CA -0.009 44.885 45.100 -0.342 0.000 0.650 156 G HN 0.297 nan 8.290 nan 0.000 0.529 157 Y N 0.373 120.696 120.300 0.039 0.000 2.593 157 Y HA 0.775 5.324 4.550 -0.000 0.000 0.330 157 Y C 0.757 176.681 175.900 0.040 0.000 1.223 157 Y CA -1.202 56.917 58.100 0.031 0.000 1.350 157 Y CB 0.963 39.417 38.460 -0.010 0.000 1.499 157 Y HN 0.068 nan 8.280 nan 0.000 0.554 158 D N -1.419 119.147 120.400 0.277 0.000 2.610 158 D HA 0.491 5.131 4.640 -0.000 0.000 0.271 158 D C -1.187 175.255 176.300 0.236 0.000 1.174 158 D CA -0.360 53.762 54.000 0.205 0.000 0.949 158 D CB 2.574 43.480 40.800 0.177 0.000 1.430 158 D HN 0.594 nan 8.370 nan 0.000 0.467 159 T N -2.118 112.545 114.554 0.182 0.000 2.841 159 T HA 0.527 4.877 4.350 -0.000 0.000 0.296 159 T C -1.031 173.764 174.700 0.158 0.000 1.166 159 T CA -0.961 61.227 62.100 0.145 0.000 1.007 159 T CB 2.037 70.925 68.868 0.034 0.000 1.253 159 T HN 0.390 nan 8.240 nan 0.000 0.511 160 N N 1.626 120.410 118.700 0.141 0.000 2.519 160 N HA 0.369 5.109 4.740 -0.000 0.000 0.286 160 N C -2.990 172.547 175.510 0.046 0.000 1.079 160 N CA -1.985 51.119 53.050 0.090 0.000 0.878 160 N CB 2.162 40.717 38.487 0.114 0.000 1.375 160 N HN 0.406 nan 8.380 nan 0.000 0.514 161 P HA 0.173 nan 4.420 nan 0.000 0.267 161 P C -0.819 176.503 177.300 0.038 0.000 1.205 161 P CA 0.234 63.347 63.100 0.022 0.000 0.765 161 P CB 1.050 32.767 31.700 0.028 0.000 0.828 162 I N 2.281 122.866 120.570 0.025 0.000 2.478 162 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 162 I C 1.240 177.454 176.117 0.161 0.000 1.042 162 I CA -0.287 61.051 61.300 0.063 0.000 1.067 162 I CB 2.239 40.241 38.000 0.003 0.000 1.233 162 I HN 0.381 nan 8.210 nan 0.000 0.431 163 G N 3.603 112.535 108.800 0.220 0.000 2.921 163 G HA2 0.086 4.046 3.960 -0.000 0.000 0.213 163 G HA3 0.086 4.046 3.960 -0.000 0.000 0.213 163 G C 0.861 175.927 174.900 0.276 0.000 1.143 163 G CA 0.060 45.325 45.100 0.275 0.000 0.764 163 G HN 0.694 nan 8.290 nan 0.000 0.542 164 G N 0.889 109.862 108.800 0.287 0.000 3.064 164 G HA2 0.478 4.438 3.960 -0.000 0.000 0.286 164 G HA3 0.478 4.438 3.960 -0.000 0.000 0.286 164 G C -0.465 174.514 174.900 0.133 0.000 0.834 164 G CA -0.290 44.951 45.100 0.234 0.000 1.856 164 G HN 0.425 nan 8.290 nan 0.000 0.559 165 Y N -2.584 117.667 120.300 -0.082 0.000 2.655 165 Y HA 0.583 5.132 4.550 -0.000 0.000 0.336 165 Y C -0.248 175.617 175.900 -0.058 0.000 1.154 165 Y CA -2.200 55.837 58.100 -0.105 0.000 1.055 165 Y CB 0.937 39.359 38.460 -0.063 0.000 1.295 165 Y HN 0.125 nan 8.280 nan 0.000 0.465 166 E N 1.804 121.989 120.200 -0.026 0.000 1.972 166 E HA 0.120 4.470 4.350 -0.000 0.000 0.292 166 E C 0.241 176.768 176.600 -0.122 0.000 1.193 166 E CA -0.166 56.186 56.400 -0.080 0.000 1.228 166 E CB 0.315 30.017 29.700 0.003 0.000 1.167 166 E HN 0.611 nan 8.360 nan 0.000 0.479 167 K N 1.429 121.586 120.400 -0.405 0.000 2.074 167 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 167 K C 1.674 178.252 176.600 -0.037 0.000 1.048 167 K CA 1.695 57.775 56.287 -0.346 0.000 0.926 167 K CB 0.025 32.257 32.500 -0.446 0.000 0.713 167 K HN 0.458 nan 8.250 nan 0.000 0.444 168 D N 0.434 120.814 120.400 -0.035 0.000 2.311 168 D HA -0.224 4.416 4.640 -0.000 0.000 0.212 168 D C 1.256 177.594 176.300 0.064 0.000 0.972 168 D CA 1.300 55.315 54.000 0.025 0.000 0.887 168 D CB -0.015 40.788 40.800 0.005 0.000 0.915 168 D HN 0.382 nan 8.370 nan 0.000 0.497 169 Q N -0.471 119.375 119.800 0.077 0.000 2.317 169 Q HA 0.267 4.607 4.340 -0.000 0.000 0.220 169 Q C 2.243 178.333 176.000 0.151 0.000 0.873 169 Q CA -0.280 55.576 55.803 0.089 0.000 0.936 169 Q CB 0.830 29.603 28.738 0.058 0.000 1.105 169 Q HN 0.285 nan 8.270 nan 0.000 0.520 170 I N 0.672 121.392 120.570 0.249 0.000 2.353 170 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 170 I C 2.125 178.485 176.117 0.405 0.000 1.119 170 I CA 0.833 62.367 61.300 0.391 0.000 1.417 170 I CB 0.030 38.346 38.000 0.526 0.000 1.078 170 I HN 0.143 nan 8.210 nan 0.000 0.421 171 A N 0.550 123.560 122.820 0.316 0.000 1.873 171 A HA -0.325 3.994 4.320 -0.000 0.000 0.218 171 A C 2.182 179.836 177.584 0.116 0.000 1.193 171 A CA 2.313 54.439 52.037 0.148 0.000 0.629 171 A CB -0.878 18.195 19.000 0.121 0.000 0.826 171 A HN 0.552 nan 8.150 nan 0.000 0.447 172 E N -0.032 120.226 120.200 0.097 0.000 2.110 172 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 172 E C 1.984 178.587 176.600 0.006 0.000 0.988 172 E CA 1.516 57.944 56.400 0.046 0.000 0.804 172 E CB -0.457 29.262 29.700 0.032 0.000 0.745 172 E HN 0.494 nan 8.360 nan 0.000 0.458 173 A N -0.716 122.099 122.820 -0.008 0.000 1.972 173 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 173 A C 1.426 178.770 177.584 -0.400 0.000 1.169 173 A CA 1.178 53.097 52.037 -0.197 0.000 0.635 173 A CB -0.468 18.395 19.000 -0.229 0.000 0.810 173 A HN 0.340 nan 8.150 nan 0.000 0.446 174 F N -0.637 119.322 119.950 0.016 0.000 2.668 174 F HA 0.441 4.968 4.527 -0.000 0.000 0.301 174 F C 1.422 177.204 175.800 -0.031 0.000 1.106 174 F CA 0.226 58.223 58.000 -0.006 0.000 1.289 174 F CB 0.007 39.008 39.000 0.001 0.000 1.006 174 F HN 0.428 nan 8.300 nan 0.000 0.535 178 K N 3.419 123.838 120.400 0.031 0.000 2.126 178 K HA 0.295 4.615 4.320 -0.000 0.000 0.257 178 K C -0.564 176.020 176.600 -0.026 0.000 1.007 178 K CA -0.054 56.244 56.287 0.018 0.000 0.928 178 K CB 0.534 33.044 32.500 0.015 0.000 1.013 178 K HN 0.519 nan 8.250 nan 0.000 0.473 179 D N 0.743 121.132 120.400 -0.018 0.000 2.708 179 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 179 D C 0.422 176.658 176.300 -0.107 0.000 1.146 179 D CA 1.130 55.106 54.000 -0.041 0.000 0.662 179 D CB -0.455 40.325 40.800 -0.033 0.000 1.059 179 D HN 0.822 nan 8.370 nan 0.000 0.428 180 R N -1.005 119.388 120.500 -0.179 0.000 2.716 180 R HA 0.029 4.369 4.340 -0.000 0.000 0.186 180 R C -0.306 175.726 176.300 -0.448 0.000 0.830 180 R CA 0.015 55.871 56.100 -0.407 0.000 1.059 180 R CB 0.748 30.627 30.300 -0.701 0.000 1.531 180 R HN 0.013 nan 8.270 nan 0.000 0.633 181 Y N 1.369 121.663 120.300 -0.010 0.000 2.342 181 Y HA 0.377 4.927 4.550 -0.000 0.000 0.338 181 Y C -0.430 175.579 175.900 0.181 0.000 0.965 181 Y CA -0.999 57.118 58.100 0.028 0.000 1.159 181 Y CB 2.022 40.375 38.460 -0.179 0.000 1.157 181 Y HN -0.233 nan 8.280 nan 0.000 0.486 182 V N 6.778 126.879 119.914 0.313 0.000 2.439 182 V HA 0.177 4.297 4.120 -0.000 0.000 0.271 182 V C -2.157 174.128 176.094 0.319 0.000 1.040 182 V CA -2.004 60.445 62.300 0.249 0.000 1.002 182 V CB 0.485 32.390 31.823 0.136 0.000 1.000 182 V HN 0.550 nan 8.190 nan 0.000 0.477 183 P HA 0.171 nan 4.420 nan 0.000 0.267 183 P C -0.238 177.041 177.300 -0.035 0.000 1.209 183 P CA 0.295 63.385 63.100 -0.017 0.000 0.763 183 P CB 0.711 32.429 31.700 0.029 0.000 0.816 187 L N 2.161 123.286 121.223 -0.164 0.000 2.471 187 L HA 0.478 4.818 4.340 -0.000 0.000 0.263 187 L C 0.053 176.845 176.870 -0.131 0.000 0.985 187 L CA -0.015 54.761 54.840 -0.106 0.000 0.868 187 L CB 1.794 43.803 42.059 -0.083 0.000 1.203 187 L HN 0.662 nan 8.230 nan 0.000 0.429 188 S N 4.590 120.229 115.700 -0.101 0.000 2.572 188 S HA 0.585 5.055 4.470 -0.000 0.000 0.279 188 S C -0.097 174.357 174.600 -0.244 0.000 1.341 188 S CA -0.426 57.676 58.200 -0.164 0.000 1.043 188 S CB 1.018 64.199 63.200 -0.031 0.000 0.887 188 S HN 0.670 nan 8.310 nan 0.000 0.516 189 I N 1.334 121.627 120.570 -0.462 0.000 2.656 189 I HA 0.732 4.902 4.170 -0.000 0.000 0.292 189 I C -0.012 175.664 176.117 -0.735 0.000 1.144 189 I CA -0.071 60.944 61.300 -0.475 0.000 1.038 189 I CB 1.583 39.383 38.000 -0.334 0.000 1.244 189 I HN 1.036 nan 8.210 nan 0.000 0.420 190 G N 4.917 113.379 108.800 -0.564 0.000 2.340 190 G HA2 0.223 4.183 3.960 -0.000 0.000 0.299 190 G HA3 0.223 4.183 3.960 -0.000 0.000 0.299 190 G C -2.058 172.993 174.900 0.251 0.000 1.291 190 G CA -0.910 43.996 45.100 -0.322 0.000 0.841 190 G HN 0.602 nan 8.290 nan 0.000 0.500 191 K N 0.675 121.277 120.400 0.337 0.000 2.276 191 K HA 0.699 5.019 4.320 -0.000 0.000 0.285 191 K C 0.488 177.266 176.600 0.298 0.000 1.062 191 K CA 0.340 56.827 56.287 0.332 0.000 0.918 191 K CB 0.784 33.426 32.500 0.237 0.000 1.055 191 K HN 1.005 nan 8.250 nan 0.000 0.477 192 A N 3.631 126.567 122.820 0.193 0.000 2.477 192 A HA 0.214 4.534 4.320 -0.000 0.000 0.246 192 A C 0.819 178.404 177.584 0.001 0.000 1.078 192 A CA 0.104 52.163 52.037 0.037 0.000 0.770 192 A CB 0.008 18.999 19.000 -0.015 0.000 1.011 192 A HN 0.925 nan 8.150 nan 0.000 0.494 193 V N -0.655 119.226 119.914 -0.055 0.000 3.578 193 V HA 0.307 4.426 4.120 -0.000 0.000 0.290 193 V C -0.003 176.047 176.094 -0.074 0.000 1.376 193 V CA 0.769 63.042 62.300 -0.045 0.000 1.083 193 V CB -1.262 30.545 31.823 -0.026 0.000 0.911 193 V HN 0.907 nan 8.190 nan 0.000 0.433 194 D N -1.433 118.898 120.400 -0.115 0.000 2.610 194 D HA 0.711 5.351 4.640 -0.000 0.000 0.271 194 D C 0.705 176.919 176.300 -0.144 0.000 1.174 194 D CA -0.038 53.887 54.000 -0.126 0.000 0.949 194 D CB 1.538 42.245 40.800 -0.155 0.000 1.430 194 D HN 0.015 nan 8.370 nan 0.000 0.467 195 A N 0.042 122.778 122.820 -0.140 0.000 2.072 195 A HA 0.571 4.891 4.320 -0.000 0.000 0.216 195 A C 1.461 178.944 177.584 -0.168 0.000 1.156 195 A CA 1.091 53.054 52.037 -0.123 0.000 0.701 195 A CB -1.344 17.605 19.000 -0.085 0.000 0.816 195 A HN 1.514 nan 8.150 nan 0.000 0.458 196 G N -1.999 106.629 108.800 -0.287 0.000 2.725 196 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.220 196 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.220 196 G C -0.664 174.012 174.900 -0.374 0.000 1.357 196 G CA -0.142 44.723 45.100 -0.390 0.000 0.866 196 G HN 0.514 nan 8.290 nan 0.000 0.548 197 Y N 1.232 121.517 120.300 -0.025 0.000 2.364 197 Y HA 0.582 5.132 4.550 -0.000 0.000 0.340 197 Y C -1.269 174.622 175.900 -0.014 0.000 0.975 197 Y CA -1.959 56.130 58.100 -0.018 0.000 1.089 197 Y CB 1.555 40.006 38.460 -0.016 0.000 1.192 197 Y HN 0.540 nan 8.280 nan 0.000 0.454 198 P HA 0.215 nan 4.420 nan 0.000 0.272 198 P C -0.758 176.588 177.300 0.076 0.000 1.223 198 P CA -0.201 62.951 63.100 0.086 0.000 0.784 198 P CB 1.208 32.945 31.700 0.061 0.000 0.923 199 S N -0.027 115.702 115.700 0.050 0.000 2.627 199 S HA 0.643 5.113 4.470 -0.000 0.000 0.283 199 S C -0.091 174.525 174.600 0.025 0.000 1.127 199 S CA -0.849 57.373 58.200 0.037 0.000 0.863 199 S CB 1.239 64.463 63.200 0.040 0.000 1.121 199 S HN 0.447 nan 8.310 nan 0.000 0.479 200 V N -0.563 119.362 119.914 0.019 0.000 2.837 200 V HA 0.824 4.943 4.120 -0.000 0.000 0.310 200 V C -0.590 175.516 176.094 0.019 0.000 1.059 200 V CA -0.864 61.447 62.300 0.017 0.000 1.004 200 V CB 1.092 32.922 31.823 0.012 0.000 1.045 200 V HN 0.925 nan 8.190 nan 0.000 0.465 201 R N 2.372 122.884 120.500 0.021 0.000 2.750 201 R HA 0.621 4.960 4.340 -0.000 0.000 0.281 201 R C -0.785 175.530 176.300 0.025 0.000 0.972 201 R CA -0.933 55.181 56.100 0.023 0.000 0.912 201 R CB 1.883 32.199 30.300 0.026 0.000 1.187 201 R HN 0.845 nan 8.270 nan 0.000 0.464 202 L N 2.960 124.199 121.223 0.026 0.000 2.483 202 L HA 0.175 4.514 4.340 -0.000 0.000 0.275 202 L C -1.625 175.267 176.870 0.037 0.000 1.220 202 L CA -1.418 53.439 54.840 0.029 0.000 0.833 202 L CB -0.064 42.012 42.059 0.028 0.000 1.102 202 L HN 0.232 nan 8.230 nan 0.000 0.490 203 P HA 0.007 nan 4.420 nan 0.000 0.265 203 P C 0.728 178.068 177.300 0.066 0.000 1.193 203 P CA -0.315 62.814 63.100 0.048 0.000 0.765 203 P CB 0.453 32.178 31.700 0.041 0.000 0.823 204 I N 2.937 123.559 120.570 0.087 0.000 2.208 204 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 204 I C 1.918 178.134 176.117 0.165 0.000 1.097 204 I CA 1.904 63.280 61.300 0.127 0.000 1.363 204 I CB -1.782 36.325 38.000 0.178 0.000 1.051 204 I HN 0.526 nan 8.210 nan 0.000 0.413 205 N N 0.717 119.510 118.700 0.154 0.000 2.258 205 N HA -0.233 4.507 4.740 -0.000 0.000 0.187 205 N C 1.122 176.704 175.510 0.121 0.000 1.012 205 N CA 1.624 54.767 53.050 0.156 0.000 0.870 205 N CB -0.332 38.206 38.487 0.085 0.000 0.977 205 N HN 0.286 nan 8.380 nan 0.000 0.434 206 D N 0.003 120.455 120.400 0.086 0.000 2.323 206 D HA 0.024 4.663 4.640 -0.000 0.000 0.209 206 D C 1.566 177.901 176.300 0.057 0.000 0.973 206 D CA 0.729 54.767 54.000 0.062 0.000 0.874 206 D CB 0.089 40.916 40.800 0.045 0.000 0.930 206 D HN 0.745 nan 8.370 nan 0.000 0.521 207 I N -3.782 116.825 120.570 0.062 0.000 4.240 207 I HA 0.519 4.688 4.170 -0.000 0.000 0.331 207 I C 0.138 176.266 176.117 0.019 0.000 1.381 207 I CA -0.475 60.847 61.300 0.037 0.000 1.136 207 I CB 0.766 38.783 38.000 0.028 0.000 1.137 207 I HN -0.225 nan 8.210 nan 0.000 0.411 208 A N 0.649 123.498 122.820 0.047 0.000 2.422 208 A HA 0.773 5.092 4.320 -0.000 0.000 0.302 208 A C -1.799 175.828 177.584 0.072 0.000 1.041 208 A CA -0.368 51.648 52.037 -0.034 0.000 0.708 208 A CB 1.530 20.437 19.000 -0.154 0.000 1.257 208 A HN 0.163 nan 8.150 nan 0.000 0.414 209 D N 0.962 121.350 120.400 -0.020 0.000 2.646 209 D HA 0.402 5.042 4.640 -0.000 0.000 0.245 209 D C -1.022 175.319 176.300 0.068 0.000 1.099 209 D CA 0.168 54.251 54.000 0.138 0.000 0.849 209 D CB 1.146 41.993 40.800 0.079 0.000 1.448 209 D HN 0.567 nan 8.370 nan 0.000 0.489 210 W N 2.618 123.924 121.300 0.009 0.000 2.351 210 W HA 0.295 4.955 4.660 -0.000 0.000 0.311 210 W C 0.477 177.001 176.519 0.008 0.000 1.168 210 W CA -0.556 56.794 57.345 0.009 0.000 1.200 210 W CB 1.502 30.967 29.460 0.008 0.000 1.221 210 W HN 0.009 nan 8.180 nan 0.000 0.519 211 K N 0.000 120.487 120.400 0.145 0.000 2.780 211 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 211 K CA 0.000 56.342 56.287 0.091 0.000 0.838 211 K CB 0.000 32.522 32.500 0.037 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543