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 1ybd_1_A DATA FIRST_RESID 6 DATA SEQUENCE QIKYKRVLLK LSGESLXGSD PFGINHDTIV QTVGEIAEVV KXGVQVGIVV DATA SEQUENCE GGGNIFRGVS AQAGSXDRAT ADYXGXXATV XNALALKDAF ETLGIKARVQ DATA SEQUENCE SALSXQQIAE TYARPKAIQY LEEGKVVIFA AGTGNPFFTT DTAAALRGAE DATA SEQUENCE XNCDVXLKAT NVDGVYTADP KKDPSATRYE TITFDEALLK NLKVXDATAF DATA SEQUENCE ALCRERKLNI VVFGIAKEGS LKRVITGEDE GTLVHC 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.979 176.000 -0.035 0.000 1.003 6 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 6 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 7 I N 3.017 123.566 120.570 -0.036 0.000 2.362 7 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 7 I C 0.677 176.745 176.117 -0.082 0.000 0.994 7 I CA -0.010 61.266 61.300 -0.039 0.000 1.158 7 I CB 1.378 39.372 38.000 -0.010 0.000 1.315 7 I HN 0.524 nan 8.210 nan 0.000 0.451 8 K N 5.197 125.505 120.400 -0.153 0.000 2.137 8 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 8 K C -0.466 175.897 176.600 -0.396 0.000 1.052 8 K CA 1.057 57.144 56.287 -0.333 0.000 0.961 8 K CB 0.357 32.533 32.500 -0.540 0.000 0.741 8 K HN 0.397 nan 8.250 nan 0.000 0.452 9 Y N 0.722 121.015 120.300 -0.012 0.000 2.328 9 Y HA 0.223 4.773 4.550 -0.000 0.000 0.333 9 Y C 0.612 176.513 175.900 0.001 0.000 0.958 9 Y CA -0.997 57.101 58.100 -0.004 0.000 1.167 9 Y CB 1.843 40.298 38.460 -0.009 0.000 1.151 9 Y HN -0.153 nan 8.280 nan 0.000 0.470 10 K N 2.231 122.723 120.400 0.153 0.000 2.067 10 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 10 K C 0.205 176.858 176.600 0.088 0.000 1.048 10 K CA 0.992 57.334 56.287 0.092 0.000 0.954 10 K CB 0.319 32.857 32.500 0.063 0.000 0.737 10 K HN 0.621 nan 8.250 nan 0.000 0.444 11 R N 0.509 121.066 120.500 0.095 0.000 2.439 11 R HA 0.394 4.734 4.340 -0.000 0.000 0.310 11 R C -1.486 174.850 176.300 0.060 0.000 0.955 11 R CA -0.687 55.457 56.100 0.073 0.000 0.853 11 R CB 1.473 31.813 30.300 0.066 0.000 1.171 11 R HN 0.031 nan 8.270 nan 0.000 0.449 12 V N 2.236 122.178 119.914 0.046 0.000 2.914 12 V HA 0.614 4.734 4.120 -0.000 0.000 0.314 12 V C -1.121 174.999 176.094 0.042 0.000 1.084 12 V CA -1.122 61.185 62.300 0.011 0.000 0.963 12 V CB 1.946 33.760 31.823 -0.015 0.000 1.025 12 V HN 0.776 nan 8.190 nan 0.000 0.432 13 L N 4.124 125.366 121.223 0.032 0.000 2.295 13 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 13 L C -0.735 176.179 176.870 0.073 0.000 1.018 13 L CA -0.785 54.096 54.840 0.069 0.000 0.841 13 L CB 1.223 43.308 42.059 0.043 0.000 1.218 13 L HN 0.850 nan 8.230 nan 0.000 0.424 14 L N 5.965 127.251 121.223 0.104 0.000 2.281 14 L HA 0.365 4.705 4.340 -0.000 0.000 0.285 14 L C -0.333 176.604 176.870 0.112 0.000 1.074 14 L CA 0.242 55.160 54.840 0.129 0.000 0.817 14 L CB 0.584 42.733 42.059 0.151 0.000 1.168 14 L HN 0.455 nan 8.230 nan 0.000 0.434 15 K N 6.900 127.353 120.400 0.089 0.000 2.263 15 K HA 0.399 4.718 4.320 -0.000 0.000 0.272 15 K C -1.660 174.955 176.600 0.024 0.000 1.033 15 K CA -0.378 55.941 56.287 0.054 0.000 0.884 15 K CB 0.496 33.017 32.500 0.035 0.000 1.107 15 K HN 0.738 nan 8.250 nan 0.000 0.460 16 L N 3.393 124.634 121.223 0.030 0.000 2.313 16 L HA 0.280 4.620 4.340 -0.000 0.000 0.283 16 L C 0.485 177.354 176.870 -0.001 0.000 1.013 16 L CA -0.790 54.053 54.840 0.004 0.000 0.816 16 L CB 1.920 43.995 42.059 0.027 0.000 1.236 16 L HN 0.690 nan 8.230 nan 0.000 0.419 17 S N 1.194 116.881 115.700 -0.021 0.000 2.617 17 S HA 0.269 4.739 4.470 -0.000 0.000 0.269 17 S C 1.231 175.827 174.600 -0.008 0.000 1.292 17 S CA -0.108 58.083 58.200 -0.015 0.000 1.010 17 S CB 1.625 64.809 63.200 -0.025 0.000 0.944 17 S HN 0.771 nan 8.310 nan 0.000 0.536 18 G N 0.886 109.687 108.800 0.001 0.000 2.442 18 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 18 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 18 G C 1.038 175.936 174.900 -0.003 0.000 1.141 18 G CA 0.751 45.854 45.100 0.004 0.000 0.763 18 G HN 0.785 nan 8.290 nan 0.000 0.554 19 E N 1.085 121.286 120.200 0.002 0.000 2.160 19 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 19 E C 2.841 179.432 176.600 -0.015 0.000 0.991 19 E CA 1.264 57.664 56.400 0.001 0.000 0.810 19 E CB -0.225 29.478 29.700 0.005 0.000 0.742 19 E HN 0.575 nan 8.360 nan 0.000 0.466 20 S N 0.086 115.771 115.700 -0.025 0.000 2.400 20 S HA -0.122 4.348 4.470 -0.000 0.000 0.232 20 S C 1.048 175.628 174.600 -0.033 0.000 1.025 20 S CA 0.531 58.710 58.200 -0.035 0.000 0.993 20 S CB -0.433 62.740 63.200 -0.045 0.000 0.808 20 S HN 0.091 nan 8.310 nan 0.000 0.478 24 S N 0.915 116.618 115.700 0.005 0.000 2.470 24 S HA 0.162 4.632 4.470 -0.000 0.000 0.225 24 S C 0.551 175.164 174.600 0.022 0.000 1.006 24 S CA 0.268 58.475 58.200 0.011 0.000 0.934 24 S CB -0.179 63.027 63.200 0.010 0.000 0.778 24 S HN 0.508 nan 8.310 nan 0.000 0.517 25 D N 2.432 122.847 120.400 0.025 0.000 2.406 25 D HA 0.017 4.657 4.640 -0.000 0.000 0.234 25 D C -1.572 174.766 176.300 0.063 0.000 1.196 25 D CA -0.646 53.380 54.000 0.043 0.000 0.881 25 D CB 0.164 40.987 40.800 0.040 0.000 1.205 25 D HN 0.163 nan 8.370 nan 0.000 0.453 26 P HA 0.184 nan 4.420 nan 0.000 0.268 26 P C -0.444 176.993 177.300 0.228 0.000 1.329 26 P CA -0.014 63.156 63.100 0.118 0.000 0.899 26 P CB 0.328 32.080 31.700 0.087 0.000 1.378 27 F N -0.166 119.792 119.950 0.013 0.000 2.746 27 F HA 0.452 4.979 4.527 -0.000 0.000 0.311 27 F C 0.081 175.892 175.800 0.018 0.000 1.135 27 F CA 0.666 58.675 58.000 0.016 0.000 0.954 27 F CB 0.985 39.991 39.000 0.009 0.000 1.276 27 F HN 0.206 nan 8.300 nan 0.000 0.440 28 G N 3.279 111.558 108.800 -0.869 0.000 2.601 28 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.252 28 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.252 28 G C -1.112 173.615 174.900 -0.289 0.000 1.294 28 G CA -0.267 44.395 45.100 -0.732 0.000 0.912 28 G HN 0.988 nan 8.290 nan 0.000 0.574 29 I N 1.702 122.145 120.570 -0.212 0.000 2.339 29 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 29 I C 0.312 176.394 176.117 -0.059 0.000 0.994 29 I CA -0.619 60.615 61.300 -0.109 0.000 1.191 29 I CB 1.612 39.561 38.000 -0.086 0.000 1.343 29 I HN 0.541 nan 8.210 nan 0.000 0.458 30 N N 5.243 123.919 118.700 -0.039 0.000 2.414 30 N HA 0.001 4.741 4.740 -0.000 0.000 0.256 30 N C 1.050 176.564 175.510 0.007 0.000 1.029 30 N CA -0.002 53.047 53.050 -0.003 0.000 0.948 30 N CB 0.716 39.199 38.487 -0.007 0.000 1.102 30 N HN 0.645 nan 8.380 nan 0.000 0.496 31 H N 4.249 123.293 119.070 -0.043 0.000 2.325 31 H HA -0.193 4.363 4.556 -0.000 0.000 0.293 31 H C 0.699 176.001 175.328 -0.043 0.000 1.106 31 H CA 2.437 58.459 56.048 -0.043 0.000 1.247 31 H CB 0.377 30.118 29.762 -0.035 0.000 1.359 31 H HN 0.644 nan 8.280 nan 0.000 0.488 32 D N -0.844 119.506 120.400 -0.083 0.000 2.117 32 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 32 D C 2.050 178.264 176.300 -0.144 0.000 0.987 32 D CA 1.983 55.904 54.000 -0.131 0.000 0.829 32 D CB -0.375 40.414 40.800 -0.018 0.000 0.961 32 D HN 0.494 nan 8.370 nan 0.000 0.460 33 T N 1.738 116.234 114.554 -0.097 0.000 2.708 33 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 33 T C 2.186 176.816 174.700 -0.116 0.000 1.037 33 T CA 0.393 62.442 62.100 -0.084 0.000 1.146 33 T CB -0.239 68.596 68.868 -0.055 0.000 0.865 33 T HN 0.164 nan 8.240 nan 0.000 0.435 34 I N 1.122 121.606 120.570 -0.143 0.000 2.286 34 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 34 I C 2.175 178.160 176.117 -0.220 0.000 1.115 34 I CA 1.075 62.277 61.300 -0.163 0.000 1.392 34 I CB -0.056 37.855 38.000 -0.149 0.000 1.065 34 I HN 0.045 nan 8.210 nan 0.000 0.418 35 V N 0.804 120.548 119.914 -0.282 0.000 2.358 35 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 35 V C 2.416 178.397 176.094 -0.189 0.000 1.047 35 V CA 2.088 64.219 62.300 -0.281 0.000 1.035 35 V CB -0.811 30.786 31.823 -0.375 0.000 0.658 35 V HN 0.508 nan 8.190 nan 0.000 0.452 36 Q N 0.544 120.254 119.800 -0.149 0.000 2.084 36 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 36 Q C 2.125 178.081 176.000 -0.074 0.000 0.978 36 Q CA 2.598 58.347 55.803 -0.090 0.000 0.844 36 Q CB -0.682 28.017 28.738 -0.064 0.000 0.898 36 Q HN 0.655 nan 8.270 nan 0.000 0.426 37 T N -0.324 114.177 114.554 -0.088 0.000 2.701 37 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 37 T C 1.846 176.490 174.700 -0.093 0.000 1.040 37 T CA 1.393 63.457 62.100 -0.060 0.000 1.147 37 T CB -0.525 68.307 68.868 -0.060 0.000 0.865 37 T HN 0.101 nan 8.240 nan 0.000 0.426 38 V N 1.712 121.491 119.914 -0.226 0.000 2.287 38 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 38 V C 2.922 178.890 176.094 -0.209 0.000 1.053 38 V CA 2.053 64.092 62.300 -0.435 0.000 1.027 38 V CB -1.477 29.902 31.823 -0.739 0.000 0.646 38 V HN 0.628 nan 8.190 nan 0.000 0.447 39 G N -0.707 108.007 108.800 -0.143 0.000 2.469 39 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 39 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 39 G C 1.477 176.380 174.900 0.005 0.000 1.150 39 G CA 0.930 45.997 45.100 -0.054 0.000 0.763 39 G HN 0.567 nan 8.290 nan 0.000 0.561 40 E N -0.067 120.139 120.200 0.009 0.000 2.106 40 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 40 E C 2.551 179.200 176.600 0.081 0.000 0.984 40 E CA 0.569 56.996 56.400 0.044 0.000 0.806 40 E CB -0.095 29.636 29.700 0.052 0.000 0.750 40 E HN 0.528 nan 8.360 nan 0.000 0.458 41 I N 1.016 121.657 120.570 0.119 0.000 2.353 41 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 41 I C 2.585 178.826 176.117 0.206 0.000 1.119 41 I CA 0.682 62.097 61.300 0.192 0.000 1.417 41 I CB -0.282 37.914 38.000 0.326 0.000 1.078 41 I HN 0.016 nan 8.210 nan 0.000 0.421 42 A N 0.568 123.530 122.820 0.236 0.000 1.908 42 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 42 A C 2.315 179.962 177.584 0.106 0.000 1.181 42 A CA 2.119 54.278 52.037 0.203 0.000 0.627 42 A CB -0.708 18.394 19.000 0.170 0.000 0.818 42 A HN 0.523 nan 8.150 nan 0.000 0.445 43 E N 0.080 120.327 120.200 0.079 0.000 2.058 43 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 43 E C 1.928 178.555 176.600 0.046 0.000 0.997 43 E CA 2.176 58.607 56.400 0.051 0.000 0.801 43 E CB -0.252 29.471 29.700 0.039 0.000 0.746 43 E HN 0.600 nan 8.360 nan 0.000 0.450 44 V N -1.577 118.368 119.914 0.052 0.000 2.809 44 V HA -0.085 4.035 4.120 -0.000 0.000 0.256 44 V C 2.138 178.255 176.094 0.039 0.000 1.080 44 V CA 1.072 63.396 62.300 0.041 0.000 1.102 44 V CB -0.001 31.846 31.823 0.041 0.000 0.705 44 V HN 0.120 nan 8.190 nan 0.000 0.475 45 V N 0.045 119.987 119.914 0.045 0.000 2.323 45 V HA -0.067 4.053 4.120 -0.000 0.000 0.244 45 V C 1.886 177.994 176.094 0.023 0.000 1.041 45 V CA 1.479 63.795 62.300 0.026 0.000 1.025 45 V CB -0.618 31.214 31.823 0.014 0.000 0.656 45 V HN 0.521 nan 8.190 nan 0.000 0.451 49 V N 1.830 121.760 119.914 0.025 0.000 2.614 49 V HA 0.284 4.404 4.120 -0.000 0.000 0.291 49 V C 0.255 176.365 176.094 0.025 0.000 1.049 49 V CA -0.015 62.305 62.300 0.034 0.000 1.038 49 V CB 1.410 33.259 31.823 0.043 0.000 0.980 49 V HN 0.355 nan 8.190 nan 0.000 0.481 50 Q N 3.232 123.051 119.800 0.032 0.000 2.296 50 Q HA 0.489 4.829 4.340 -0.000 0.000 0.257 50 Q C -1.007 175.010 176.000 0.028 0.000 0.942 50 Q CA -0.381 55.437 55.803 0.025 0.000 0.939 50 Q CB 1.802 30.563 28.738 0.038 0.000 1.198 50 Q HN 0.587 nan 8.270 nan 0.000 0.429 51 V N 1.789 121.704 119.914 0.001 0.000 2.459 51 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 51 V C 0.324 176.423 176.094 0.008 0.000 1.029 51 V CA -0.767 61.538 62.300 0.009 0.000 0.874 51 V CB 1.768 33.586 31.823 -0.008 0.000 0.985 51 V HN 0.855 nan 8.190 nan 0.000 0.438 52 G N 4.542 113.390 108.800 0.080 0.000 2.416 52 G HA2 0.768 4.728 3.960 -0.000 0.000 0.324 52 G HA3 0.768 4.728 3.960 -0.000 0.000 0.324 52 G C -1.024 173.977 174.900 0.168 0.000 1.194 52 G CA -0.487 44.709 45.100 0.161 0.000 0.922 52 G HN 0.598 nan 8.290 nan 0.000 0.467 53 I N 1.792 122.450 120.570 0.146 0.000 2.465 53 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 53 I C -0.638 175.619 176.117 0.235 0.000 1.014 53 I CA -1.020 60.373 61.300 0.155 0.000 1.093 53 I CB 2.521 40.580 38.000 0.100 0.000 1.267 53 I HN 0.062 nan 8.210 nan 0.000 0.431 54 V N 7.122 127.154 119.914 0.198 0.000 2.378 54 V HA 0.393 4.513 4.120 -0.000 0.000 0.288 54 V C -0.378 175.777 176.094 0.101 0.000 1.016 54 V CA -0.628 61.775 62.300 0.171 0.000 0.840 54 V CB 2.186 34.066 31.823 0.095 0.000 0.994 54 V HN 0.463 nan 8.190 nan 0.000 0.431 55 V N 5.219 125.187 119.914 0.089 0.000 2.628 55 V HA 0.909 5.029 4.120 -0.000 0.000 0.306 55 V C 0.633 176.751 176.094 0.041 0.000 1.045 55 V CA 0.182 62.517 62.300 0.059 0.000 0.905 55 V CB 1.932 33.790 31.823 0.059 0.000 0.997 55 V HN 0.889 nan 8.190 nan 0.000 0.436 56 G N 3.377 112.191 108.800 0.024 0.000 2.543 56 G HA2 0.531 4.491 3.960 -0.000 0.000 0.290 56 G HA3 0.531 4.491 3.960 -0.000 0.000 0.290 56 G C 0.513 175.425 174.900 0.021 0.000 1.310 56 G CA -0.135 44.972 45.100 0.012 0.000 1.025 56 G HN 1.426 nan 8.290 nan 0.000 0.502 57 G N -1.637 107.175 108.800 0.020 0.000 4.110 57 G HA2 0.391 4.351 3.960 -0.000 0.000 0.292 57 G HA3 0.391 4.351 3.960 -0.000 0.000 0.292 57 G C 1.070 176.033 174.900 0.105 0.000 1.020 57 G CA 1.003 46.139 45.100 0.061 0.000 0.808 57 G HN 0.954 nan 8.290 nan 0.000 0.474 58 G N 2.210 111.049 108.800 0.065 0.000 2.422 58 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 58 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 58 G C 1.705 176.704 174.900 0.166 0.000 1.146 58 G CA 1.330 46.497 45.100 0.113 0.000 0.769 58 G HN 0.518 nan 8.290 nan 0.000 0.547 59 N N 1.021 119.779 118.700 0.095 0.000 2.289 59 N HA -0.082 4.658 4.740 -0.000 0.000 0.184 59 N C 1.938 177.492 175.510 0.073 0.000 1.016 59 N CA 1.268 54.359 53.050 0.068 0.000 0.872 59 N CB -0.332 38.144 38.487 -0.017 0.000 0.973 59 N HN 0.451 nan 8.380 nan 0.000 0.433 60 I N -1.217 119.410 120.570 0.096 0.000 3.526 60 I HA 0.045 4.215 4.170 -0.000 0.000 0.294 60 I C 1.649 177.988 176.117 0.371 0.000 1.229 60 I CA -0.074 61.304 61.300 0.130 0.000 1.408 60 I CB -0.098 37.916 38.000 0.025 0.000 1.127 60 I HN -0.132 nan 8.210 nan 0.000 0.439 61 F N 2.514 122.560 119.950 0.160 0.000 2.171 61 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 61 F C 2.549 178.435 175.800 0.143 0.000 1.090 61 F CA 1.490 59.569 58.000 0.132 0.000 1.293 61 F CB -0.191 38.856 39.000 0.080 0.000 1.013 61 F HN -0.128 nan 8.300 nan 0.000 0.486 62 R N -0.148 120.529 120.500 0.295 0.000 2.134 62 R HA -0.229 4.111 4.340 -0.000 0.000 0.248 62 R C 2.438 178.699 176.300 -0.064 0.000 1.143 62 R CA 1.461 57.655 56.100 0.156 0.000 0.957 62 R CB -1.517 28.933 30.300 0.250 0.000 0.867 62 R HN 0.465 nan 8.270 nan 0.000 0.441 63 G N -0.314 108.428 108.800 -0.097 0.000 2.535 63 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 63 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 63 G C 1.002 175.734 174.900 -0.280 0.000 1.122 63 G CA 0.621 45.454 45.100 -0.446 0.000 0.769 63 G HN 0.227 nan 8.290 nan 0.000 0.549 64 V N -0.706 119.028 119.914 -0.300 0.000 3.330 64 V HA 0.158 4.278 4.120 -0.000 0.000 0.309 64 V C 2.168 177.948 176.094 -0.524 0.000 1.481 64 V CA 0.494 62.576 62.300 -0.364 0.000 1.068 64 V CB 0.575 32.192 31.823 -0.344 0.000 0.935 64 V HN 0.262 nan 8.190 nan 0.000 0.453 65 S N 1.614 117.010 115.700 -0.506 0.000 2.353 65 S HA -0.235 4.235 4.470 -0.000 0.000 0.222 65 S C 2.354 176.868 174.600 -0.144 0.000 1.035 65 S CA 2.189 60.188 58.200 -0.335 0.000 1.025 65 S CB -0.171 63.008 63.200 -0.034 0.000 0.902 65 S HN 0.718 nan 8.310 nan 0.000 0.440 66 A N 1.108 123.857 122.820 -0.117 0.000 1.884 66 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 66 A C 2.149 179.694 177.584 -0.064 0.000 1.197 66 A CA 1.888 53.882 52.037 -0.071 0.000 0.637 66 A CB -0.935 18.019 19.000 -0.077 0.000 0.827 66 A HN 0.495 nan 8.150 nan 0.000 0.450 67 Q N -0.864 118.880 119.800 -0.093 0.000 2.170 67 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 67 Q C 2.407 178.382 176.000 -0.042 0.000 0.976 67 Q CA 1.486 57.249 55.803 -0.066 0.000 0.858 67 Q CB -0.607 28.085 28.738 -0.077 0.000 0.907 67 Q HN 0.649 nan 8.270 nan 0.000 0.433 68 A N 0.389 123.170 122.820 -0.065 0.000 1.917 68 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 68 A C 2.300 179.919 177.584 0.059 0.000 1.182 68 A CA 1.959 54.007 52.037 0.019 0.000 0.633 68 A CB -1.270 17.779 19.000 0.081 0.000 0.819 68 A HN 0.497 nan 8.150 nan 0.000 0.448 69 G N -0.181 108.645 108.800 0.043 0.000 2.556 69 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 69 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 69 G C 1.264 176.185 174.900 0.036 0.000 1.156 69 G CA 1.674 46.800 45.100 0.044 0.000 0.766 69 G HN 0.980 nan 8.290 nan 0.000 0.583 73 R N 2.761 123.346 120.500 0.141 0.000 2.134 73 R HA -0.202 4.138 4.340 -0.000 0.000 0.248 73 R C 1.790 178.131 176.300 0.067 0.000 1.143 73 R CA 2.332 58.531 56.100 0.164 0.000 0.957 73 R CB -1.022 29.445 30.300 0.278 0.000 0.867 73 R HN 0.602 nan 8.270 nan 0.000 0.441 74 A N -0.453 122.385 122.820 0.029 0.000 1.892 74 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 74 A C 2.317 179.793 177.584 -0.179 0.000 1.188 74 A CA 2.478 54.321 52.037 -0.323 0.000 0.631 74 A CB -0.998 17.890 19.000 -0.187 0.000 0.822 74 A HN 0.500 nan 8.150 nan 0.000 0.447 75 T N 0.208 114.807 114.554 0.074 0.000 2.746 75 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 75 T C 2.199 176.997 174.700 0.164 0.000 1.039 75 T CA 1.522 63.740 62.100 0.197 0.000 1.142 75 T CB -0.467 68.495 68.868 0.157 0.000 0.866 75 T HN 0.629 nan 8.240 nan 0.000 0.444 76 A N 1.993 124.892 122.820 0.133 0.000 1.902 76 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 76 A C 2.112 179.828 177.584 0.220 0.000 1.181 76 A CA 1.705 53.882 52.037 0.235 0.000 0.623 76 A CB -0.608 18.548 19.000 0.261 0.000 0.818 76 A HN 0.325 nan 8.150 nan 0.000 0.443 77 D N -1.566 118.821 120.400 -0.022 0.000 2.178 77 D HA -0.018 4.622 4.640 -0.000 0.000 0.202 77 D C 0.462 176.693 176.300 -0.115 0.000 0.974 77 D CA 0.621 54.518 54.000 -0.173 0.000 0.841 77 D CB -0.263 40.303 40.800 -0.390 0.000 0.953 77 D HN 0.453 nan 8.370 nan 0.000 0.478 84 T N -0.776 113.823 114.554 0.074 0.000 2.720 84 T HA 0.051 4.401 4.350 -0.000 0.000 0.268 84 T C 1.289 176.021 174.700 0.054 0.000 1.037 84 T CA 1.514 63.648 62.100 0.057 0.000 1.144 84 T CB -0.989 67.912 68.868 0.055 0.000 0.864 84 T HN 0.488 nan 8.240 nan 0.000 0.444 88 A N 2.074 124.914 122.820 0.034 0.000 1.883 88 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 88 A C 2.210 179.815 177.584 0.035 0.000 1.186 88 A CA 1.263 53.323 52.037 0.039 0.000 0.624 88 A CB -0.794 18.228 19.000 0.036 0.000 0.822 88 A HN 0.202 nan 8.150 nan 0.000 0.444 89 L N -0.831 120.407 121.223 0.026 0.000 1.970 89 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 89 L C 3.155 180.038 176.870 0.022 0.000 1.071 89 L CA 1.359 56.212 54.840 0.021 0.000 0.751 89 L CB -0.631 41.438 42.059 0.016 0.000 0.889 89 L HN 0.451 nan 8.230 nan 0.000 0.432 90 A N -0.510 122.317 122.820 0.012 0.000 1.940 90 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 90 A C 2.176 179.757 177.584 -0.005 0.000 1.176 90 A CA 1.529 53.566 52.037 -0.000 0.000 0.631 90 A CB -0.649 18.343 19.000 -0.014 0.000 0.814 90 A HN 0.299 nan 8.150 nan 0.000 0.446 91 L N -0.079 121.153 121.223 0.015 0.000 2.046 91 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 91 L C 2.366 179.319 176.870 0.138 0.000 1.077 91 L CA 2.387 57.246 54.840 0.031 0.000 0.747 91 L CB -0.609 41.511 42.059 0.102 0.000 0.896 91 L HN 0.490 nan 8.230 nan 0.000 0.432 92 K N -0.667 119.830 120.400 0.162 0.000 2.026 92 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 92 K C 1.902 178.588 176.600 0.143 0.000 1.048 92 K CA 1.885 58.291 56.287 0.198 0.000 0.929 92 K CB -0.226 32.314 32.500 0.067 0.000 0.713 92 K HN 0.374 nan 8.250 nan 0.000 0.439 93 D N -0.163 120.274 120.400 0.062 0.000 2.133 93 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 93 D C 1.665 177.976 176.300 0.017 0.000 0.997 93 D CA 1.659 55.679 54.000 0.034 0.000 0.840 93 D CB -0.030 40.779 40.800 0.016 0.000 0.947 93 D HN 0.349 nan 8.370 nan 0.000 0.452 94 A N -0.843 121.953 122.820 -0.038 0.000 1.972 94 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 94 A C 2.038 179.530 177.584 -0.153 0.000 1.169 94 A CA 1.019 52.974 52.037 -0.137 0.000 0.635 94 A CB -1.024 17.816 19.000 -0.268 0.000 0.810 94 A HN 0.384 nan 8.150 nan 0.000 0.446 95 F N 0.293 120.227 119.950 -0.025 0.000 2.163 95 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 95 F C 2.501 178.287 175.800 -0.024 0.000 1.094 95 F CA 1.264 59.247 58.000 -0.027 0.000 1.290 95 F CB -0.052 38.926 39.000 -0.037 0.000 1.017 95 F HN 0.164 nan 8.300 nan 0.000 0.483 96 E N -0.171 120.127 120.200 0.164 0.000 2.118 96 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 96 E C 2.151 178.783 176.600 0.054 0.000 0.992 96 E CA 1.699 58.148 56.400 0.082 0.000 0.804 96 E CB -1.108 28.622 29.700 0.050 0.000 0.741 96 E HN 0.330 nan 8.360 nan 0.000 0.458 97 T N 1.505 116.082 114.554 0.038 0.000 2.867 97 T HA -0.036 4.314 4.350 -0.000 0.000 0.268 97 T C 1.810 176.523 174.700 0.021 0.000 1.057 97 T CA 0.619 62.731 62.100 0.020 0.000 1.136 97 T CB -0.036 68.834 68.868 0.004 0.000 0.874 97 T HN 0.113 nan 8.240 nan 0.000 0.466 98 L N 0.237 121.480 121.223 0.032 0.000 2.591 98 L HA 0.277 4.617 4.340 -0.000 0.000 0.228 98 L C 1.859 178.761 176.870 0.055 0.000 1.133 98 L CA 0.255 55.118 54.840 0.038 0.000 0.880 98 L CB -0.327 41.758 42.059 0.044 0.000 1.033 98 L HN 0.467 nan 8.230 nan 0.000 0.450 99 G N 0.921 109.754 108.800 0.055 0.000 2.143 99 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.249 99 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.249 99 G C -0.099 174.831 174.900 0.051 0.000 0.981 99 G CA -0.227 44.899 45.100 0.044 0.000 0.665 99 G HN 0.199 nan 8.290 nan 0.000 0.528 100 I N 1.345 121.967 120.570 0.087 0.000 2.321 100 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 100 I C 0.586 176.715 176.117 0.019 0.000 0.998 100 I CA -0.768 60.570 61.300 0.062 0.000 1.227 100 I CB 1.481 39.556 38.000 0.125 0.000 1.368 100 I HN 0.034 nan 8.210 nan 0.000 0.466 101 K N 5.109 125.484 120.400 -0.042 0.000 2.298 101 K HA 0.712 5.032 4.320 -0.000 0.000 0.280 101 K C -0.392 176.102 176.600 -0.176 0.000 1.032 101 K CA -0.322 55.916 56.287 -0.082 0.000 0.958 101 K CB 0.890 33.343 32.500 -0.079 0.000 0.978 101 K HN 0.694 nan 8.250 nan 0.000 0.472 102 A N 3.328 126.035 122.820 -0.188 0.000 2.475 102 A HA 0.617 4.937 4.320 -0.000 0.000 0.301 102 A C -1.034 176.378 177.584 -0.288 0.000 1.059 102 A CA -0.999 50.869 52.037 -0.282 0.000 0.710 102 A CB 1.363 20.199 19.000 -0.272 0.000 1.288 102 A HN 0.551 nan 8.150 nan 0.000 0.408 103 R N 0.907 121.173 120.500 -0.390 0.000 2.599 103 R HA 0.563 4.903 4.340 -0.000 0.000 0.295 103 R C -1.429 174.701 176.300 -0.283 0.000 0.963 103 R CA -0.681 55.173 56.100 -0.410 0.000 0.883 103 R CB 1.871 31.674 30.300 -0.829 0.000 1.171 103 R HN 0.440 nan 8.270 nan 0.000 0.450 104 V N 4.088 123.900 119.914 -0.169 0.000 2.350 104 V HA 0.250 4.370 4.120 -0.000 0.000 0.276 104 V C 0.107 176.174 176.094 -0.045 0.000 1.028 104 V CA -0.528 61.706 62.300 -0.109 0.000 0.860 104 V CB 1.367 33.163 31.823 -0.045 0.000 0.990 104 V HN 0.502 nan 8.190 nan 0.000 0.453 105 Q N 2.728 122.501 119.800 -0.045 0.000 2.325 105 Q HA 0.455 4.795 4.340 -0.000 0.000 0.262 105 Q C -0.300 175.819 176.000 0.198 0.000 0.968 105 Q CA -0.181 55.697 55.803 0.124 0.000 0.877 105 Q CB 2.262 31.152 28.738 0.253 0.000 1.253 105 Q HN 0.681 nan 8.270 nan 0.000 0.448 106 S N 0.890 116.701 115.700 0.184 0.000 2.578 106 S HA 0.475 4.945 4.470 -0.000 0.000 0.283 106 S C 0.740 175.459 174.600 0.199 0.000 1.195 106 S CA -0.059 58.240 58.200 0.165 0.000 1.050 106 S CB 1.339 64.607 63.200 0.113 0.000 1.012 106 S HN 0.719 nan 8.310 nan 0.000 0.511 107 A N 4.364 127.273 122.820 0.149 0.000 2.066 107 A HA 0.305 4.625 4.320 -0.000 0.000 0.218 107 A C 0.536 178.196 177.584 0.125 0.000 1.157 107 A CA 0.676 52.787 52.037 0.125 0.000 0.670 107 A CB -0.338 18.687 19.000 0.041 0.000 0.804 107 A HN 0.718 nan 8.150 nan 0.000 0.453 108 L N 1.161 122.452 121.223 0.113 0.000 2.307 108 L HA 0.318 4.658 4.340 -0.000 0.000 0.284 108 L C 0.733 177.653 176.870 0.084 0.000 1.023 108 L CA -0.757 54.139 54.840 0.094 0.000 0.810 108 L CB 1.865 43.978 42.059 0.089 0.000 1.231 108 L HN 0.343 nan 8.230 nan 0.000 0.423 112 Q N -0.013 119.798 119.800 0.017 0.000 2.316 112 Q HA 0.216 4.556 4.340 -0.000 0.000 0.235 112 Q C 1.670 177.680 176.000 0.016 0.000 0.863 112 Q CA 0.397 56.210 55.803 0.016 0.000 0.939 112 Q CB 0.996 29.742 28.738 0.013 0.000 1.108 112 Q HN 0.337 nan 8.270 nan 0.000 0.522 113 I N 1.141 121.722 120.570 0.019 0.000 2.252 113 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 113 I C 0.941 177.069 176.117 0.020 0.000 1.102 113 I CA 0.992 62.303 61.300 0.019 0.000 1.385 113 I CB -0.029 37.985 38.000 0.023 0.000 1.064 113 I HN 0.056 nan 8.210 nan 0.000 0.414 114 A N -0.518 122.318 122.820 0.027 0.000 2.612 114 A HA 0.494 4.814 4.320 -0.000 0.000 0.293 114 A C -0.693 176.918 177.584 0.045 0.000 1.075 114 A CA -0.639 51.416 52.037 0.031 0.000 0.680 114 A CB 0.716 19.737 19.000 0.035 0.000 1.279 114 A HN 0.109 nan 8.150 nan 0.000 0.411 115 E N 0.487 120.718 120.200 0.052 0.000 2.398 115 E HA 0.373 4.723 4.350 -0.000 0.000 0.263 115 E C -0.277 176.381 176.600 0.097 0.000 1.046 115 E CA 0.021 56.465 56.400 0.074 0.000 0.908 115 E CB 0.579 30.339 29.700 0.100 0.000 0.963 115 E HN 0.585 nan 8.360 nan 0.000 0.431 116 T N 3.176 117.784 114.554 0.089 0.000 2.913 116 T HA -0.012 4.338 4.350 -0.000 0.000 0.297 116 T C -0.557 174.233 174.700 0.149 0.000 1.029 116 T CA -0.159 62.009 62.100 0.113 0.000 1.104 116 T CB 0.146 69.058 68.868 0.074 0.000 0.964 116 T HN 0.357 nan 8.240 nan 0.000 0.532 117 Y N 2.218 122.582 120.300 0.106 0.000 2.620 117 Y HA 0.338 4.888 4.550 -0.000 0.000 0.330 117 Y C -0.145 175.815 175.900 0.101 0.000 1.186 117 Y CA -0.942 57.245 58.100 0.145 0.000 1.467 117 Y CB -0.147 38.406 38.460 0.154 0.000 1.262 117 Y HN 0.679 nan 8.280 nan 0.000 0.550 118 A N 7.653 130.010 122.820 -0.771 0.000 2.509 118 A HA 0.347 4.667 4.320 -0.000 0.000 0.282 118 A C 0.774 177.986 177.584 -0.619 0.000 1.054 118 A CA -0.611 51.013 52.037 -0.690 0.000 0.820 118 A CB 0.764 19.598 19.000 -0.277 0.000 1.333 118 A HN 0.982 nan 8.150 nan 0.000 0.409 119 R N 2.128 122.227 120.500 -0.668 0.000 2.134 119 R HA -0.172 4.168 4.340 -0.000 0.000 0.248 119 R C -1.004 175.239 176.300 -0.095 0.000 1.143 119 R CA 2.808 58.786 56.100 -0.204 0.000 0.957 119 R CB -0.769 29.489 30.300 -0.070 0.000 0.867 119 R HN 0.562 nan 8.270 nan 0.000 0.441 120 P HA -0.146 nan 4.420 nan 0.000 0.216 120 P C 0.530 177.744 177.300 -0.144 0.000 1.153 120 P CA 1.508 64.545 63.100 -0.105 0.000 0.848 120 P CB -0.017 31.620 31.700 -0.105 0.000 0.787 121 K N -0.430 119.849 120.400 -0.202 0.000 2.025 121 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 121 K C 2.189 178.556 176.600 -0.388 0.000 1.049 121 K CA 1.476 57.546 56.287 -0.362 0.000 0.933 121 K CB -0.773 31.512 32.500 -0.358 0.000 0.714 121 K HN 0.028 nan 8.250 nan 0.000 0.438 122 A N 2.091 124.865 122.820 -0.077 0.000 1.883 122 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 122 A C 2.131 179.792 177.584 0.128 0.000 1.186 122 A CA 1.299 53.437 52.037 0.168 0.000 0.624 122 A CB -0.523 18.718 19.000 0.401 0.000 0.822 122 A HN 0.100 nan 8.150 nan 0.000 0.444 123 I N 0.016 120.632 120.570 0.076 0.000 2.151 123 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 123 I C 2.671 178.802 176.117 0.022 0.000 1.080 123 I CA 2.111 63.448 61.300 0.062 0.000 1.339 123 I CB -1.519 36.498 38.000 0.029 0.000 1.039 123 I HN 0.589 nan 8.210 nan 0.000 0.409 124 Q N 0.060 119.825 119.800 -0.059 0.000 2.045 124 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 124 Q C 2.467 178.464 176.000 -0.004 0.000 0.991 124 Q CA 2.044 57.797 55.803 -0.084 0.000 0.851 124 Q CB -0.239 28.378 28.738 -0.201 0.000 0.911 124 Q HN 0.392 nan 8.270 nan 0.000 0.418 125 Y N 0.723 121.016 120.300 -0.011 0.000 2.139 125 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 125 Y C 2.178 178.059 175.900 -0.033 0.000 1.179 125 Y CA 1.305 59.386 58.100 -0.031 0.000 1.161 125 Y CB -0.703 37.726 38.460 -0.052 0.000 0.970 125 Y HN 0.176 nan 8.280 nan 0.000 0.511 126 L N -0.345 120.970 121.223 0.154 0.000 1.989 126 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 126 L C 2.319 179.223 176.870 0.057 0.000 1.071 126 L CA 1.788 56.676 54.840 0.080 0.000 0.749 126 L CB -0.732 41.378 42.059 0.084 0.000 0.890 126 L HN 0.241 nan 8.230 nan 0.000 0.431 127 E N 0.313 120.545 120.200 0.053 0.000 2.085 127 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 127 E C 1.748 178.369 176.600 0.035 0.000 0.994 127 E CA 1.343 57.764 56.400 0.035 0.000 0.801 127 E CB -0.190 29.523 29.700 0.023 0.000 0.743 127 E HN 0.569 nan 8.360 nan 0.000 0.453 128 E N -0.216 120.016 120.200 0.053 0.000 2.515 128 E HA -0.027 4.323 4.350 -0.000 0.000 0.201 128 E C 0.974 177.595 176.600 0.035 0.000 1.071 128 E CA 0.317 56.748 56.400 0.053 0.000 0.880 128 E CB 0.027 29.784 29.700 0.094 0.000 0.828 128 E HN 0.432 nan 8.360 nan 0.000 0.540 129 G N 1.914 110.729 108.800 0.024 0.000 2.143 129 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.249 129 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.249 129 G C 0.057 174.937 174.900 -0.034 0.000 0.981 129 G CA 0.256 45.355 45.100 -0.001 0.000 0.665 129 G HN 0.216 nan 8.290 nan 0.000 0.528 130 K N -0.150 120.227 120.400 -0.038 0.000 2.098 130 K HA 0.618 4.937 4.320 -0.000 0.000 0.261 130 K C 0.286 176.781 176.600 -0.175 0.000 0.987 130 K CA -0.842 55.371 56.287 -0.123 0.000 0.916 130 K CB 2.233 34.637 32.500 -0.160 0.000 1.039 130 K HN 0.011 nan 8.250 nan 0.000 0.455 131 V N 2.463 122.191 119.914 -0.310 0.000 2.461 131 V HA 0.112 4.232 4.120 -0.000 0.000 0.275 131 V C -0.118 175.761 176.094 -0.358 0.000 1.047 131 V CA -0.696 61.371 62.300 -0.388 0.000 0.955 131 V CB 1.296 32.647 31.823 -0.786 0.000 0.988 131 V HN 0.420 nan 8.190 nan 0.000 0.471 132 V N 6.917 126.656 119.914 -0.292 0.000 2.370 132 V HA 0.456 4.576 4.120 -0.000 0.000 0.283 132 V C -0.074 175.725 176.094 -0.492 0.000 1.023 132 V CA -0.320 61.740 62.300 -0.399 0.000 0.857 132 V CB 1.515 33.109 31.823 -0.382 0.000 0.985 132 V HN 0.669 nan 8.190 nan 0.000 0.443 133 I N 5.587 125.889 120.570 -0.445 0.000 2.330 133 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 133 I C -0.759 175.167 176.117 -0.319 0.000 1.001 133 I CA -0.214 60.918 61.300 -0.280 0.000 1.193 133 I CB 1.027 38.968 38.000 -0.099 0.000 1.345 133 I HN 0.380 nan 8.210 nan 0.000 0.461 134 F N 5.223 125.185 119.950 0.019 0.000 2.411 134 F HA 0.620 5.147 4.527 -0.000 0.000 0.355 134 F C 0.746 176.550 175.800 0.006 0.000 1.117 134 F CA -0.297 57.709 58.000 0.008 0.000 1.139 134 F CB 1.045 40.022 39.000 -0.039 0.000 1.120 134 F HN 0.442 nan 8.300 nan 0.000 0.493 135 A N 2.520 125.445 122.820 0.175 0.000 2.322 135 A HA 0.804 5.124 4.320 -0.000 0.000 0.327 135 A C 0.479 178.126 177.584 0.105 0.000 1.134 135 A CA -0.324 51.781 52.037 0.114 0.000 0.831 135 A CB 0.920 19.969 19.000 0.082 0.000 1.288 135 A HN 1.724 nan 8.150 nan 0.000 0.472 136 A N -0.602 122.267 122.820 0.082 0.000 2.905 136 A HA 0.254 4.574 4.320 -0.000 0.000 0.260 136 A C 2.136 179.749 177.584 0.049 0.000 1.398 136 A CA 1.584 53.666 52.037 0.076 0.000 0.840 136 A CB -2.012 17.044 19.000 0.094 0.000 1.059 136 A HN 3.183 nan 8.150 nan 0.000 0.647 137 G N -1.147 107.671 108.800 0.030 0.000 2.660 137 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.321 137 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.321 137 G C 1.600 176.467 174.900 -0.054 0.000 1.246 137 G CA 2.511 47.606 45.100 -0.008 0.000 1.000 137 G HN 2.358 nan 8.290 nan 0.000 0.550 138 T N -1.856 112.663 114.554 -0.059 0.000 3.040 138 T HA 0.478 4.828 4.350 -0.000 0.000 0.250 138 T C 2.348 177.022 174.700 -0.043 0.000 1.058 138 T CA 1.569 63.598 62.100 -0.119 0.000 0.988 138 T CB 0.481 69.212 68.868 -0.229 0.000 0.993 138 T HN 2.760 nan 8.240 nan 0.000 0.519 139 G N 1.516 110.327 108.800 0.019 0.000 2.217 139 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.246 139 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.246 139 G C -0.099 174.862 174.900 0.101 0.000 0.990 139 G CA -0.109 45.037 45.100 0.076 0.000 0.627 139 G HN 0.642 nan 8.290 nan 0.000 0.522 140 N N 1.521 120.268 118.700 0.078 0.000 2.384 140 N HA 0.592 5.332 4.740 -0.000 0.000 0.301 140 N C -2.614 172.834 175.510 -0.103 0.000 1.133 140 N CA -1.126 51.962 53.050 0.064 0.000 0.853 140 N CB 2.496 41.142 38.487 0.265 0.000 1.241 140 N HN 0.197 nan 8.380 nan 0.000 0.502 141 P HA 0.304 nan 4.420 nan 0.000 0.277 141 P C -0.300 176.579 177.300 -0.702 0.000 1.271 141 P CA -0.134 62.472 63.100 -0.823 0.000 0.795 141 P CB 0.528 31.373 31.700 -1.425 0.000 1.101 142 F N -5.142 114.658 119.950 -0.251 0.000 2.871 142 F HA -0.200 4.327 4.527 -0.000 0.000 0.326 142 F C -0.043 175.460 175.800 -0.496 0.000 0.675 142 F CA 0.409 58.192 58.000 -0.361 0.000 1.188 142 F CB -2.999 35.736 39.000 -0.442 0.000 1.567 142 F HN 0.057 nan 8.300 nan 0.000 0.325 143 F N 0.228 120.186 119.950 0.014 0.000 2.532 143 F HA 0.582 5.109 4.527 -0.000 0.000 0.321 143 F C 0.881 176.659 175.800 -0.036 0.000 1.089 143 F CA -0.968 57.031 58.000 -0.001 0.000 0.926 143 F CB 1.500 40.488 39.000 -0.020 0.000 1.168 143 F HN -0.032 nan 8.300 nan 0.000 0.459 144 T N -1.903 112.761 114.554 0.183 0.000 2.788 144 T HA 0.197 4.546 4.350 -0.000 0.000 0.280 144 T C 1.060 175.792 174.700 0.053 0.000 0.984 144 T CA -0.311 61.833 62.100 0.073 0.000 0.972 144 T CB 1.045 69.945 68.868 0.053 0.000 1.039 144 T HN 0.582 nan 8.240 nan 0.000 0.530 145 T N 0.695 115.258 114.554 0.014 0.000 2.777 145 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 145 T C 1.556 176.260 174.700 0.008 0.000 1.040 145 T CA 1.286 63.389 62.100 0.004 0.000 1.141 145 T CB -0.529 68.337 68.868 -0.004 0.000 0.868 145 T HN 0.653 nan 8.240 nan 0.000 0.444 146 D N 1.081 121.492 120.400 0.019 0.000 2.133 146 D HA -0.091 4.548 4.640 -0.000 0.000 0.195 146 D C 2.291 178.607 176.300 0.027 0.000 0.997 146 D CA 1.313 55.331 54.000 0.030 0.000 0.840 146 D CB -0.484 40.344 40.800 0.047 0.000 0.947 146 D HN 0.329 nan 8.370 nan 0.000 0.452 147 T N 0.702 115.278 114.554 0.036 0.000 2.708 147 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 147 T C 2.018 176.675 174.700 -0.072 0.000 1.037 147 T CA 1.584 63.689 62.100 0.008 0.000 1.146 147 T CB -0.304 68.601 68.868 0.061 0.000 0.865 147 T HN 0.210 nan 8.240 nan 0.000 0.435 148 A N 1.314 124.090 122.820 -0.074 0.000 1.972 148 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 148 A C 2.595 180.093 177.584 -0.143 0.000 1.169 148 A CA 1.827 53.786 52.037 -0.131 0.000 0.635 148 A CB -0.972 17.974 19.000 -0.090 0.000 0.810 148 A HN 0.515 nan 8.150 nan 0.000 0.446 149 A N -0.191 122.583 122.820 -0.077 0.000 1.898 149 A HA 0.211 4.531 4.320 -0.000 0.000 0.216 149 A C 2.497 180.033 177.584 -0.079 0.000 1.181 149 A CA 1.906 53.906 52.037 -0.062 0.000 0.620 149 A CB -0.952 18.044 19.000 -0.006 0.000 0.819 149 A HN 0.999 nan 8.150 nan 0.000 0.442 150 A N -0.279 122.506 122.820 -0.059 0.000 1.877 150 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 150 A C 2.130 179.647 177.584 -0.111 0.000 1.186 150 A CA 1.735 53.739 52.037 -0.056 0.000 0.620 150 A CB -0.691 18.294 19.000 -0.024 0.000 0.822 150 A HN 0.754 nan 8.150 nan 0.000 0.443 151 L N -0.188 120.940 121.223 -0.158 0.000 1.970 151 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 151 L C 2.351 179.062 176.870 -0.266 0.000 1.071 151 L CA 2.127 56.841 54.840 -0.209 0.000 0.751 151 L CB -0.704 41.200 42.059 -0.259 0.000 0.889 151 L HN 0.251 nan 8.230 nan 0.000 0.432 152 R N 0.189 120.461 120.500 -0.381 0.000 2.096 152 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 152 R C 2.237 178.350 176.300 -0.312 0.000 1.127 152 R CA 1.159 56.920 56.100 -0.563 0.000 0.968 152 R CB -1.598 28.124 30.300 -0.963 0.000 0.861 152 R HN 0.623 nan 8.270 nan 0.000 0.440 153 G N 0.842 109.530 108.800 -0.187 0.000 2.459 153 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 153 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 153 G C 1.613 176.474 174.900 -0.064 0.000 1.183 153 G CA 1.132 46.181 45.100 -0.085 0.000 0.776 153 G HN 0.433 nan 8.290 nan 0.000 0.552 154 A N 0.502 123.275 122.820 -0.078 0.000 1.933 154 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 154 A C 1.475 179.031 177.584 -0.047 0.000 1.175 154 A CA 1.122 53.124 52.037 -0.057 0.000 0.628 154 A CB -0.248 18.711 19.000 -0.069 0.000 0.814 154 A HN 0.510 nan 8.150 nan 0.000 0.444 158 C N 0.436 119.753 119.300 0.028 0.000 2.657 158 C HA 0.170 4.630 4.460 -0.000 0.000 0.404 158 C C 1.960 176.971 174.990 0.035 0.000 1.291 158 C CA -0.230 58.809 59.018 0.035 0.000 2.218 158 C CB 0.706 28.460 27.740 0.024 0.000 2.687 158 C HN 0.414 nan 8.230 nan 0.000 0.634 159 D N -0.235 120.197 120.400 0.053 0.000 2.224 159 D HA 0.042 4.682 4.640 -0.000 0.000 0.205 159 D C 0.518 176.843 176.300 0.041 0.000 0.965 159 D CA 1.290 55.345 54.000 0.091 0.000 0.852 159 D CB 0.329 41.245 40.800 0.194 0.000 0.947 159 D HN 0.384 nan 8.370 nan 0.000 0.494 163 K N 2.983 123.478 120.400 0.159 0.000 2.262 163 K HA 0.660 4.980 4.320 -0.000 0.000 0.288 163 K C 0.072 176.592 176.600 -0.134 0.000 1.090 163 K CA 0.003 56.312 56.287 0.037 0.000 0.918 163 K CB 1.180 33.701 32.500 0.036 0.000 1.139 163 K HN 0.509 nan 8.250 nan 0.000 0.462 164 A N 3.555 126.204 122.820 -0.284 0.000 2.366 164 A HA 0.465 4.785 4.320 -0.000 0.000 0.272 164 A C -0.047 177.316 177.584 -0.369 0.000 1.135 164 A CA -0.267 51.358 52.037 -0.686 0.000 0.804 164 A CB 0.937 19.600 19.000 -0.561 0.000 1.064 164 A HN 0.794 nan 8.150 nan 0.000 0.499 165 T N -0.057 114.277 114.554 -0.367 0.000 2.778 165 T HA 0.314 4.664 4.350 -0.000 0.000 0.293 165 T C 0.752 175.366 174.700 -0.143 0.000 1.144 165 T CA -0.087 61.903 62.100 -0.183 0.000 1.010 165 T CB 0.879 69.680 68.868 -0.112 0.000 1.325 165 T HN 0.749 nan 8.240 nan 0.000 0.515 166 N N 0.973 119.624 118.700 -0.083 0.000 2.515 166 N HA 0.068 4.808 4.740 -0.000 0.000 0.191 166 N C -0.069 175.415 175.510 -0.042 0.000 1.182 166 N CA 0.137 53.152 53.050 -0.058 0.000 0.879 166 N CB 0.045 38.505 38.487 -0.044 0.000 0.984 166 N HN 0.241 nan 8.380 nan 0.000 0.453 167 V N 1.742 121.639 119.914 -0.029 0.000 2.735 167 V HA 0.096 4.216 4.120 -0.000 0.000 0.310 167 V C 0.233 176.369 176.094 0.071 0.000 1.061 167 V CA -0.825 61.483 62.300 0.013 0.000 0.913 167 V CB 2.147 33.989 31.823 0.032 0.000 1.005 167 V HN 0.198 nan 8.190 nan 0.000 0.428 168 D N 1.829 122.315 120.400 0.144 0.000 2.332 168 D HA 0.288 4.928 4.640 -0.000 0.000 0.244 168 D C 0.448 176.883 176.300 0.226 0.000 1.136 168 D CA 1.014 55.125 54.000 0.185 0.000 0.884 168 D CB 0.634 41.543 40.800 0.182 0.000 0.906 168 D HN 0.811 nan 8.370 nan 0.000 0.520 169 G N -1.340 107.604 108.800 0.240 0.000 2.344 169 G HA2 0.235 4.195 3.960 -0.000 0.000 0.282 169 G HA3 0.235 4.195 3.960 -0.000 0.000 0.282 169 G C -1.807 173.193 174.900 0.167 0.000 1.281 169 G CA -0.375 44.819 45.100 0.157 0.000 0.877 169 G HN 0.086 nan 8.290 nan 0.000 0.494 170 V N 1.187 121.131 119.914 0.051 0.000 2.350 170 V HA 0.586 4.706 4.120 -0.000 0.000 0.276 170 V C -0.785 175.337 176.094 0.048 0.000 1.028 170 V CA -0.479 61.883 62.300 0.103 0.000 0.860 170 V CB 0.490 32.352 31.823 0.063 0.000 0.990 170 V HN 0.537 nan 8.190 nan 0.000 0.453 171 Y N 1.984 122.367 120.300 0.138 0.000 2.453 171 Y HA 0.301 4.851 4.550 -0.000 0.000 0.326 171 Y C 1.943 177.937 175.900 0.156 0.000 1.186 171 Y CA -0.253 57.904 58.100 0.095 0.000 1.200 171 Y CB 1.636 40.111 38.460 0.025 0.000 1.247 171 Y HN 0.748 nan 8.280 nan 0.000 0.482 172 T N -1.132 113.511 114.554 0.147 0.000 2.977 172 T HA 0.303 4.653 4.350 -0.000 0.000 0.271 172 T C 0.422 175.218 174.700 0.161 0.000 1.105 172 T CA 0.939 63.133 62.100 0.158 0.000 1.116 172 T CB -0.291 68.565 68.868 -0.020 0.000 0.878 172 T HN 0.758 nan 8.240 nan 0.000 0.509 173 A N 0.193 123.113 122.820 0.166 0.000 2.567 173 A HA 0.454 4.774 4.320 -0.000 0.000 0.291 173 A C -1.307 176.330 177.584 0.088 0.000 1.048 173 A CA -0.626 51.474 52.037 0.105 0.000 0.661 173 A CB 0.198 19.237 19.000 0.064 0.000 1.288 173 A HN 0.123 nan 8.150 nan 0.000 0.424 174 D N 1.945 122.367 120.400 0.037 0.000 2.518 174 D HA 0.035 4.675 4.640 -0.000 0.000 0.270 174 D C -0.901 175.360 176.300 -0.065 0.000 1.338 174 D CA -0.440 53.553 54.000 -0.011 0.000 0.983 174 D CB 0.801 41.591 40.800 -0.016 0.000 1.126 174 D HN 0.222 nan 8.370 nan 0.000 0.543 175 P HA -0.166 nan 4.420 nan 0.000 0.216 175 P C 1.032 178.219 177.300 -0.189 0.000 1.153 175 P CA 0.969 63.901 63.100 -0.280 0.000 0.848 175 P CB 0.263 31.513 31.700 -0.749 0.000 0.787 176 K N -0.032 120.269 120.400 -0.165 0.000 2.360 176 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 176 K C 1.499 178.056 176.600 -0.072 0.000 1.046 176 K CA 1.105 57.327 56.287 -0.108 0.000 0.940 176 K CB -0.126 32.323 32.500 -0.085 0.000 0.748 176 K HN 0.276 nan 8.250 nan 0.000 0.465 177 K N -0.090 120.271 120.400 -0.064 0.000 2.533 177 K HA 0.062 4.382 4.320 -0.000 0.000 0.202 177 K C -0.619 175.960 176.600 -0.034 0.000 1.096 177 K CA -0.018 56.245 56.287 -0.041 0.000 1.056 177 K CB 0.931 33.413 32.500 -0.030 0.000 0.890 177 K HN -0.059 nan 8.250 nan 0.000 0.552 178 D N 0.732 121.105 120.400 -0.044 0.000 2.351 178 D HA 0.130 4.770 4.640 -0.000 0.000 0.235 178 D C -2.494 173.783 176.300 -0.038 0.000 1.331 178 D CA -1.540 52.442 54.000 -0.029 0.000 0.959 178 D CB 1.725 42.517 40.800 -0.014 0.000 1.432 178 D HN -0.222 nan 8.370 nan 0.000 0.544 179 P HA -0.108 nan 4.420 nan 0.000 0.220 179 P C 1.124 178.416 177.300 -0.013 0.000 1.144 179 P CA 0.938 64.018 63.100 -0.033 0.000 0.800 179 P CB 0.218 31.904 31.700 -0.024 0.000 0.772 180 S N -2.208 113.490 115.700 -0.003 0.000 2.671 180 S HA 0.368 4.838 4.470 -0.000 0.000 0.220 180 S C 0.899 175.516 174.600 0.029 0.000 0.951 180 S CA -0.420 57.786 58.200 0.010 0.000 0.932 180 S CB -0.686 62.516 63.200 0.005 0.000 0.777 180 S HN 0.070 nan 8.310 nan 0.000 0.508 181 A N 1.478 124.327 122.820 0.049 0.000 2.388 181 A HA 0.582 4.902 4.320 -0.000 0.000 0.257 181 A C 0.370 178.100 177.584 0.242 0.000 1.095 181 A CA -0.193 51.921 52.037 0.128 0.000 0.791 181 A CB 0.231 19.312 19.000 0.135 0.000 1.029 181 A HN 0.353 nan 8.150 nan 0.000 0.489 182 T N 1.484 116.115 114.554 0.127 0.000 2.918 182 T HA 0.497 4.847 4.350 -0.000 0.000 0.286 182 T C 0.126 174.569 174.700 -0.429 0.000 1.026 182 T CA -0.521 61.548 62.100 -0.051 0.000 1.031 182 T CB 1.059 69.822 68.868 -0.175 0.000 1.046 182 T HN 0.696 nan 8.240 nan 0.000 0.479 183 R N 1.800 121.903 120.500 -0.662 0.000 2.221 183 R HA 0.300 4.640 4.340 -0.000 0.000 0.327 183 R C -1.061 174.958 176.300 -0.468 0.000 1.033 183 R CA -0.446 55.084 56.100 -0.951 0.000 0.887 183 R CB 0.243 30.025 30.300 -0.862 0.000 1.057 183 R HN 0.592 nan 8.270 nan 0.000 0.455 184 Y N 2.623 122.738 120.300 -0.308 0.000 2.425 184 Y HA -0.026 4.524 4.550 -0.000 0.000 0.331 184 Y C 1.275 177.090 175.900 -0.142 0.000 1.157 184 Y CA 0.351 58.351 58.100 -0.166 0.000 1.372 184 Y CB 1.140 39.526 38.460 -0.123 0.000 1.253 184 Y HN 0.696 nan 8.280 nan 0.000 0.536 185 E N 0.674 120.907 120.200 0.054 0.000 2.276 185 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 185 E C -0.326 176.271 176.600 -0.005 0.000 0.983 185 E CA 0.743 57.146 56.400 0.006 0.000 0.861 185 E CB 0.450 30.146 29.700 -0.007 0.000 0.817 185 E HN 0.565 nan 8.360 nan 0.000 0.485 186 T N 0.844 115.407 114.554 0.015 0.000 3.159 186 T HA 0.463 4.813 4.350 -0.000 0.000 0.343 186 T C -0.924 173.758 174.700 -0.030 0.000 1.364 186 T CA -0.673 61.388 62.100 -0.066 0.000 1.102 186 T CB 1.552 70.362 68.868 -0.097 0.000 1.263 186 T HN 0.157 nan 8.240 nan 0.000 0.477 187 I N -0.753 119.766 120.570 -0.086 0.000 3.006 187 I HA 0.845 5.015 4.170 -0.000 0.000 0.306 187 I C -0.194 175.949 176.117 0.043 0.000 1.250 187 I CA -1.154 60.107 61.300 -0.065 0.000 0.996 187 I CB 2.423 40.270 38.000 -0.254 0.000 1.261 187 I HN 0.655 nan 8.210 nan 0.000 0.442 188 T N -0.725 113.866 114.554 0.062 0.000 2.927 188 T HA 0.491 4.841 4.350 -0.000 0.000 0.281 188 T C 0.578 175.314 174.700 0.060 0.000 0.998 188 T CA -0.305 61.861 62.100 0.111 0.000 1.019 188 T CB 1.198 70.124 68.868 0.095 0.000 1.061 188 T HN 0.518 nan 8.240 nan 0.000 0.518 189 F N 0.694 120.698 119.950 0.091 0.000 2.095 189 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 189 F C 2.474 178.382 175.800 0.180 0.000 1.104 189 F CA 1.748 59.819 58.000 0.119 0.000 1.232 189 F CB -0.344 38.557 39.000 -0.166 0.000 0.987 189 F HN 0.616 nan 8.300 nan 0.000 0.475 190 D N -0.217 120.342 120.400 0.265 0.000 2.144 190 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 190 D C 2.112 178.480 176.300 0.113 0.000 0.978 190 D CA 1.292 55.393 54.000 0.168 0.000 0.833 190 D CB -0.422 40.439 40.800 0.101 0.000 0.961 190 D HN 0.438 nan 8.370 nan 0.000 0.470 191 E N 1.009 121.253 120.200 0.074 0.000 2.051 191 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 191 E C 2.092 178.671 176.600 -0.035 0.000 0.991 191 E CA 1.121 57.524 56.400 0.005 0.000 0.799 191 E CB 0.000 29.681 29.700 -0.032 0.000 0.748 191 E HN 0.127 nan 8.360 nan 0.000 0.449 192 A N 1.049 123.853 122.820 -0.027 0.000 1.917 192 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 192 A C 2.221 179.772 177.584 -0.055 0.000 1.182 192 A CA 1.462 53.446 52.037 -0.088 0.000 0.633 192 A CB -0.718 18.255 19.000 -0.044 0.000 0.819 192 A HN 0.349 nan 8.150 nan 0.000 0.448 193 L N -0.991 120.269 121.223 0.061 0.000 2.007 193 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 193 L C 2.617 179.504 176.870 0.029 0.000 1.073 193 L CA 1.141 56.017 54.840 0.061 0.000 0.744 193 L CB -0.537 41.621 42.059 0.165 0.000 0.898 193 L HN 0.377 nan 8.230 nan 0.000 0.435 194 L N -0.180 121.066 121.223 0.038 0.000 2.043 194 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 194 L C 2.167 179.044 176.870 0.012 0.000 1.075 194 L CA 1.547 56.402 54.840 0.026 0.000 0.752 194 L CB -0.441 41.635 42.059 0.028 0.000 0.891 194 L HN 0.237 nan 8.230 nan 0.000 0.432 195 K N -0.211 120.185 120.400 -0.006 0.000 2.444 195 K HA -0.011 4.309 4.320 -0.000 0.000 0.193 195 K C 0.436 177.030 176.600 -0.010 0.000 1.024 195 K CA 0.196 56.480 56.287 -0.005 0.000 1.077 195 K CB -0.087 32.398 32.500 -0.025 0.000 0.833 195 K HN 0.196 nan 8.250 nan 0.000 0.517 196 N N 1.379 120.065 118.700 -0.023 0.000 2.727 196 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 196 N C -1.028 174.453 175.510 -0.048 0.000 1.048 196 N CA 0.375 53.405 53.050 -0.033 0.000 0.714 196 N CB -1.470 37.011 38.487 -0.011 0.000 0.959 196 N HN 0.180 nan 8.380 nan 0.000 0.544 197 L N -0.191 120.982 121.223 -0.083 0.000 2.395 197 L HA 0.275 4.615 4.340 -0.000 0.000 0.269 197 L C 0.863 177.653 176.870 -0.133 0.000 1.133 197 L CA -0.480 54.308 54.840 -0.087 0.000 0.812 197 L CB 0.614 42.586 42.059 -0.145 0.000 1.125 197 L HN 0.035 nan 8.230 nan 0.000 0.452 198 K N 3.098 123.446 120.400 -0.087 0.000 2.267 198 K HA 0.441 4.761 4.320 -0.000 0.000 0.282 198 K C -0.418 176.106 176.600 -0.127 0.000 1.078 198 K CA -0.231 55.991 56.287 -0.110 0.000 0.903 198 K CB 1.324 33.792 32.500 -0.053 0.000 1.111 198 K HN 0.261 nan 8.250 nan 0.000 0.475 202 A N 1.223 124.091 122.820 0.080 0.000 1.896 202 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 202 A C 2.043 179.737 177.584 0.183 0.000 1.206 202 A CA 2.771 54.893 52.037 0.143 0.000 0.647 202 A CB -1.523 17.532 19.000 0.092 0.000 0.828 202 A HN 0.682 nan 8.150 nan 0.000 0.455 203 T N 0.008 114.648 114.554 0.142 0.000 2.684 203 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 203 T C 2.209 176.996 174.700 0.144 0.000 1.036 203 T CA 2.042 64.231 62.100 0.148 0.000 1.148 203 T CB -0.554 68.429 68.868 0.192 0.000 0.863 203 T HN 0.679 nan 8.240 nan 0.000 0.436 204 A N 0.707 123.621 122.820 0.158 0.000 1.902 204 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 204 A C 2.018 179.727 177.584 0.209 0.000 1.181 204 A CA 1.262 53.385 52.037 0.143 0.000 0.623 204 A CB -0.928 18.152 19.000 0.133 0.000 0.818 204 A HN 0.444 nan 8.150 nan 0.000 0.443 205 F N 0.902 120.902 119.950 0.084 0.000 2.102 205 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 205 F C 2.607 178.467 175.800 0.100 0.000 1.105 205 F CA 0.822 58.910 58.000 0.147 0.000 1.239 205 F CB -0.658 38.431 39.000 0.148 0.000 0.991 205 F HN 0.255 nan 8.300 nan 0.000 0.474 206 A N 0.209 123.090 122.820 0.102 0.000 1.902 206 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 206 A C 2.397 179.905 177.584 -0.127 0.000 1.181 206 A CA 1.685 53.687 52.037 -0.059 0.000 0.623 206 A CB -1.235 17.774 19.000 0.016 0.000 0.818 206 A HN 0.485 nan 8.150 nan 0.000 0.443 207 L N -0.617 120.574 121.223 -0.053 0.000 2.046 207 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 207 L C 2.606 179.408 176.870 -0.114 0.000 1.077 207 L CA 1.699 56.494 54.840 -0.075 0.000 0.747 207 L CB -0.372 41.659 42.059 -0.046 0.000 0.896 207 L HN 0.546 nan 8.230 nan 0.000 0.432 208 C N -1.037 118.206 119.300 -0.095 0.000 2.440 208 C HA -0.146 4.314 4.460 -0.000 0.000 0.278 208 C C 2.897 177.704 174.990 -0.307 0.000 1.295 208 C CA 0.647 59.613 59.018 -0.087 0.000 1.738 208 C CB -0.977 26.823 27.740 0.100 0.000 1.987 208 C HN 0.490 nan 8.230 nan 0.000 0.492 209 R N 1.163 121.281 120.500 -0.636 0.000 2.064 209 R HA -0.136 4.204 4.340 -0.000 0.000 0.228 209 R C 2.339 178.359 176.300 -0.466 0.000 1.144 209 R CA 1.513 57.040 56.100 -0.955 0.000 0.932 209 R CB -0.672 28.971 30.300 -1.096 0.000 0.833 209 R HN 0.496 nan 8.270 nan 0.000 0.429 210 E N 0.170 120.178 120.200 -0.321 0.000 2.233 210 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 210 E C 1.165 177.671 176.600 -0.156 0.000 1.004 210 E CA 1.141 57.422 56.400 -0.199 0.000 0.819 210 E CB 0.182 29.797 29.700 -0.142 0.000 0.738 210 E HN 0.177 nan 8.360 nan 0.000 0.478 211 R N 0.218 120.626 120.500 -0.154 0.000 2.362 211 R HA 0.139 4.479 4.340 -0.000 0.000 0.227 211 R C 0.269 176.513 176.300 -0.093 0.000 0.905 211 R CA -0.085 55.952 56.100 -0.105 0.000 1.067 211 R CB -0.020 30.230 30.300 -0.084 0.000 1.078 211 R HN 0.102 nan 8.270 nan 0.000 0.516 212 K N 0.648 120.967 120.400 -0.136 0.000 3.150 212 K HA -0.188 4.131 4.320 -0.000 0.000 0.267 212 K C -0.604 175.986 176.600 -0.018 0.000 1.028 212 K CA 0.317 56.548 56.287 -0.092 0.000 0.753 212 K CB -1.346 31.118 32.500 -0.060 0.000 1.288 212 K HN -0.007 nan 8.250 nan 0.000 0.473 213 L N 1.637 122.855 121.223 -0.009 0.000 2.264 213 L HA 0.307 4.647 4.340 -0.000 0.000 0.287 213 L C -0.046 176.907 176.870 0.138 0.000 1.039 213 L CA -0.400 54.466 54.840 0.044 0.000 0.829 213 L CB 0.686 42.754 42.059 0.015 0.000 1.211 213 L HN 0.050 nan 8.230 nan 0.000 0.427 214 N N 5.047 123.834 118.700 0.145 0.000 2.415 214 N HA 0.386 5.126 4.740 -0.000 0.000 0.248 214 N C -0.642 174.920 175.510 0.086 0.000 1.271 214 N CA 0.178 53.334 53.050 0.177 0.000 0.913 214 N CB 0.951 39.537 38.487 0.166 0.000 1.129 214 N HN 0.527 nan 8.380 nan 0.000 0.444 215 I N 0.305 120.905 120.570 0.050 0.000 2.545 215 I HA 0.303 4.472 4.170 -0.000 0.000 0.292 215 I C -0.688 175.425 176.117 -0.008 0.000 1.040 215 I CA -0.934 60.378 61.300 0.021 0.000 1.068 215 I CB 2.137 40.171 38.000 0.056 0.000 1.251 215 I HN -0.055 nan 8.210 nan 0.000 0.424 216 V N 6.466 126.384 119.914 0.007 0.000 2.407 216 V HA 0.329 4.449 4.120 -0.000 0.000 0.291 216 V C -0.100 176.092 176.094 0.164 0.000 1.018 216 V CA -0.693 61.635 62.300 0.047 0.000 0.842 216 V CB 1.973 33.795 31.823 -0.001 0.000 0.996 216 V HN 0.402 nan 8.190 nan 0.000 0.426 217 V N 7.145 127.143 119.914 0.141 0.000 2.432 217 V HA 0.631 4.751 4.120 -0.000 0.000 0.275 217 V C -0.257 175.993 176.094 0.260 0.000 1.043 217 V CA -0.098 62.291 62.300 0.148 0.000 0.925 217 V CB 0.875 32.739 31.823 0.067 0.000 0.985 217 V HN 0.814 nan 8.190 nan 0.000 0.466 218 F N 2.054 122.020 119.950 0.026 0.000 2.741 218 F HA 0.847 5.374 4.527 -0.000 0.000 0.313 218 F C 0.056 175.880 175.800 0.040 0.000 1.153 218 F CA -1.064 56.959 58.000 0.038 0.000 0.931 218 F CB 1.683 40.701 39.000 0.031 0.000 1.335 218 F HN 0.536 nan 8.300 nan 0.000 0.460 219 G N 1.819 110.621 108.800 0.003 0.000 2.504 219 G HA2 0.445 4.405 3.960 -0.000 0.000 0.326 219 G HA3 0.445 4.405 3.960 -0.000 0.000 0.326 219 G C 0.083 174.969 174.900 -0.023 0.000 1.073 219 G CA -0.366 44.668 45.100 -0.110 0.000 1.030 219 G HN 0.857 nan 8.290 nan 0.000 0.448 220 I N 3.521 123.937 120.570 -0.257 0.000 2.208 220 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 220 I C 2.637 178.802 176.117 0.079 0.000 1.097 220 I CA 2.015 63.340 61.300 0.042 0.000 1.363 220 I CB 0.127 38.089 38.000 -0.062 0.000 1.051 220 I HN 0.448 nan 8.210 nan 0.000 0.413 221 A N -0.209 122.617 122.820 0.010 0.000 2.125 221 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 221 A C 1.742 179.349 177.584 0.037 0.000 1.156 221 A CA 0.747 52.793 52.037 0.015 0.000 0.671 221 A CB -0.725 18.270 19.000 -0.008 0.000 0.794 221 A HN 0.453 nan 8.150 nan 0.000 0.459 222 K N 2.071 122.509 120.400 0.064 0.000 2.110 222 K HA 0.095 4.415 4.320 -0.000 0.000 0.260 222 K C -0.734 175.913 176.600 0.079 0.000 1.126 222 K CA -0.201 56.128 56.287 0.070 0.000 1.005 222 K CB -0.226 32.330 32.500 0.092 0.000 1.336 222 K HN 0.484 nan 8.250 nan 0.000 0.369 223 E N 1.867 122.099 120.200 0.053 0.000 3.056 223 E HA -0.188 4.162 4.350 -0.000 0.000 0.264 223 E C 0.901 177.530 176.600 0.049 0.000 0.899 223 E CA 1.188 57.616 56.400 0.047 0.000 0.966 223 E CB 0.121 29.838 29.700 0.028 0.000 0.913 223 E HN 0.986 nan 8.360 nan 0.000 0.522 224 G N 2.481 111.311 108.800 0.050 0.000 2.217 224 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.246 224 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.246 224 G C 1.055 175.974 174.900 0.032 0.000 0.990 224 G CA 0.499 45.621 45.100 0.036 0.000 0.627 224 G HN 0.608 nan 8.290 nan 0.000 0.522 225 S N -0.170 115.567 115.700 0.061 0.000 2.436 225 S HA 0.182 4.652 4.470 -0.000 0.000 0.228 225 S C 2.168 176.712 174.600 -0.093 0.000 1.014 225 S CA 1.422 59.645 58.200 0.038 0.000 0.950 225 S CB -0.043 63.245 63.200 0.148 0.000 0.784 225 S HN 0.946 nan 8.310 nan 0.000 0.504 226 L N 1.963 123.151 121.223 -0.060 0.000 2.046 226 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 226 L C 2.387 179.171 176.870 -0.145 0.000 1.077 226 L CA 1.849 56.566 54.840 -0.206 0.000 0.747 226 L CB -0.686 41.380 42.059 0.011 0.000 0.896 226 L HN 0.251 nan 8.230 nan 0.000 0.432 227 K N -0.924 119.444 120.400 -0.053 0.000 2.057 227 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 227 K C 2.302 178.878 176.600 -0.040 0.000 1.050 227 K CA 1.138 57.408 56.287 -0.029 0.000 0.935 227 K CB -0.066 32.431 32.500 -0.005 0.000 0.715 227 K HN 0.289 nan 8.250 nan 0.000 0.439 228 R N 0.134 120.606 120.500 -0.047 0.000 2.091 228 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 228 R C 2.256 178.524 176.300 -0.053 0.000 1.136 228 R CA 1.580 57.656 56.100 -0.040 0.000 0.959 228 R CB -0.390 29.894 30.300 -0.027 0.000 0.856 228 R HN 0.087 nan 8.270 nan 0.000 0.437 229 V N 1.424 121.275 119.914 -0.105 0.000 2.358 229 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 229 V C 2.333 178.449 176.094 0.037 0.000 1.047 229 V CA 1.366 63.618 62.300 -0.080 0.000 1.035 229 V CB -0.399 31.255 31.823 -0.283 0.000 0.658 229 V HN 0.255 nan 8.190 nan 0.000 0.452 230 I N 1.495 122.070 120.570 0.008 0.000 2.361 230 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 230 I C 2.552 178.680 176.117 0.018 0.000 1.133 230 I CA 2.396 63.749 61.300 0.088 0.000 1.413 230 I CB -1.479 36.543 38.000 0.037 0.000 1.073 230 I HN 0.577 nan 8.210 nan 0.000 0.424 231 T N -2.647 111.894 114.554 -0.020 0.000 3.065 231 T HA 0.290 4.640 4.350 -0.000 0.000 0.252 231 T C 1.527 176.183 174.700 -0.073 0.000 1.099 231 T CA 0.693 62.766 62.100 -0.045 0.000 1.063 231 T CB 0.435 69.285 68.868 -0.030 0.000 0.948 231 T HN 0.450 nan 8.240 nan 0.000 0.506 232 G N 0.753 109.506 108.800 -0.077 0.000 2.179 232 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 232 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 232 G C -0.076 174.793 174.900 -0.052 0.000 0.990 232 G CA -0.164 44.881 45.100 -0.092 0.000 0.646 232 G HN 0.519 nan 8.290 nan 0.000 0.517 233 E N 0.606 120.784 120.200 -0.036 0.000 2.416 233 E HA 0.314 4.664 4.350 -0.000 0.000 0.254 233 E C 0.115 176.705 176.600 -0.017 0.000 1.241 233 E CA -0.282 56.103 56.400 -0.024 0.000 0.969 233 E CB 0.342 30.032 29.700 -0.018 0.000 0.999 233 E HN 0.322 nan 8.360 nan 0.000 0.481 234 D N 0.815 121.209 120.400 -0.010 0.000 2.344 234 D HA 0.165 4.805 4.640 -0.000 0.000 0.253 234 D C -0.882 175.421 176.300 0.005 0.000 1.255 234 D CA 0.177 54.174 54.000 -0.005 0.000 0.894 234 D CB 0.302 41.099 40.800 -0.005 0.000 1.067 234 D HN 0.184 nan 8.370 nan 0.000 0.492 235 E N 2.862 123.068 120.200 0.010 0.000 2.388 235 E HA 0.532 4.882 4.350 -0.000 0.000 0.289 235 E C -0.131 176.499 176.600 0.050 0.000 0.944 235 E CA -0.039 56.379 56.400 0.029 0.000 0.792 235 E CB 0.937 30.643 29.700 0.011 0.000 1.239 235 E HN 0.632 nan 8.360 nan 0.000 0.412 236 G N 2.063 110.917 108.800 0.090 0.000 2.804 236 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.230 236 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.230 236 G C -0.566 174.367 174.900 0.056 0.000 1.386 236 G CA -0.219 44.954 45.100 0.121 0.000 0.875 236 G HN 0.695 nan 8.290 nan 0.000 0.557 237 T N 0.724 115.312 114.554 0.056 0.000 2.794 237 T HA 0.513 4.863 4.350 -0.000 0.000 0.280 237 T C -0.088 174.609 174.700 -0.006 0.000 0.987 237 T CA -0.285 61.823 62.100 0.014 0.000 0.993 237 T CB 1.581 70.456 68.868 0.012 0.000 0.939 237 T HN 1.045 nan 8.240 nan 0.000 0.449 238 L N 5.560 126.751 121.223 -0.054 0.000 2.257 238 L HA 0.598 4.938 4.340 -0.000 0.000 0.290 238 L C -0.908 175.851 176.870 -0.184 0.000 1.044 238 L CA -0.452 54.327 54.840 -0.103 0.000 0.810 238 L CB 0.613 42.590 42.059 -0.138 0.000 1.193 238 L HN 0.413 nan 8.230 nan 0.000 0.425 239 V N 6.374 126.195 119.914 -0.156 0.000 2.357 239 V HA 0.496 4.616 4.120 -0.000 0.000 0.284 239 V C -0.097 175.883 176.094 -0.190 0.000 1.018 239 V CA -0.518 61.643 62.300 -0.232 0.000 0.841 239 V CB 0.599 32.249 31.823 -0.287 0.000 0.991 239 V HN 0.975 nan 8.190 nan 0.000 0.437 240 H N 2.075 121.028 119.070 -0.195 0.000 2.834 240 H HA 0.855 5.411 4.556 -0.000 0.000 0.369 240 H C -0.324 175.181 175.328 0.294 0.000 1.174 240 H CA -1.013 55.071 56.048 0.059 0.000 1.165 240 H CB 1.882 31.694 29.762 0.082 0.000 1.820 240 H HN 0.716 nan 8.280 nan 0.000 0.558 241 C N 0.000 119.591 119.300 0.485 0.000 2.653 241 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 241 C CA 0.000 59.178 59.018 0.266 0.000 1.963 241 C CB 0.000 27.704 27.740 -0.060 0.000 2.134 241 C HN 0.000 nan 8.230 nan 0.000 0.568