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 3his_1_A DATA FIRST_RESID 1 DATA SEQUENCE VIIYELNLQG TTKAQYSTFL KQLRDDIKDP NLHYGGTNLP VIKRPVGPPK DATA SEQUENCE FLRVNLKAST GTVSLAVQRS NLYVAAYLAK NNNKQFRAYY FKGFQITTNQ DATA SEQUENCE LNNLFPEATG VSNQQELGYG ESYPQIQNAA GVTRQQAGLG IKKLAESMTK DATA SEQUENCE VNGVARVEKD EALFLLIVVQ MVGEAARFKY IENLVLNNFD TAKEVEPVPD DATA SEQUENCE RVIILENNWG LLSRAAKTAN NGVFQTPLVL TSYAVPGVEW RVTTVAEVEI DATA SEQUENCE GIFLNVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.072 176.094 -0.036 0.000 1.182 1 V CA 0.000 62.289 62.300 -0.017 0.000 1.235 1 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 2 I N 5.074 125.622 120.570 -0.036 0.000 2.440 2 I HA 0.569 4.739 4.170 0.000 0.000 0.294 2 I C -0.052 175.956 176.117 -0.181 0.000 0.995 2 I CA -0.438 60.788 61.300 -0.125 0.000 1.306 2 I CB 1.512 39.448 38.000 -0.105 0.000 1.407 2 I HN 0.474 nan 8.210 nan 0.000 0.501 3 I N 6.087 126.452 120.570 -0.341 0.000 2.498 3 I HA 0.361 4.531 4.170 0.000 0.000 0.290 3 I C -1.098 174.742 176.117 -0.462 0.000 1.032 3 I CA -0.620 60.539 61.300 -0.235 0.000 1.073 3 I CB 1.785 39.728 38.000 -0.095 0.000 1.251 3 I HN 0.314 nan 8.210 nan 0.000 0.426 4 Y N 3.489 123.886 120.300 0.161 0.000 2.524 4 Y HA 0.613 5.163 4.550 0.000 0.000 0.344 4 Y C -0.196 175.888 175.900 0.308 0.000 1.012 4 Y CA -0.873 57.363 58.100 0.227 0.000 1.068 4 Y CB 1.923 40.512 38.460 0.214 0.000 1.249 4 Y HN 0.445 nan 8.280 nan 0.000 0.468 5 E N 1.891 122.376 120.200 0.474 0.000 2.340 5 E HA 0.595 4.945 4.350 0.000 0.000 0.273 5 E C -1.974 174.660 176.600 0.056 0.000 0.891 5 E CA -1.134 55.403 56.400 0.228 0.000 0.757 5 E CB 3.254 33.039 29.700 0.143 0.000 1.231 5 E HN 0.352 nan 8.360 nan 0.000 0.439 6 L N 2.356 123.463 121.223 -0.194 0.000 2.439 6 L HA 0.414 4.754 4.340 0.000 0.000 0.270 6 L C -1.370 175.428 176.870 -0.119 0.000 0.972 6 L CA -0.525 54.134 54.840 -0.301 0.000 0.836 6 L CB 1.667 43.246 42.059 -0.800 0.000 1.255 6 L HN 0.406 nan 8.230 nan 0.000 0.404 7 N N 4.732 123.409 118.700 -0.038 0.000 2.422 7 N HA 0.256 4.996 4.740 0.000 0.000 0.264 7 N C 0.472 175.973 175.510 -0.016 0.000 1.063 7 N CA -0.107 52.937 53.050 -0.010 0.000 0.959 7 N CB 1.105 39.602 38.487 0.017 0.000 1.087 7 N HN 0.808 nan 8.380 nan 0.000 0.483 8 L N 1.770 122.979 121.223 -0.024 0.000 2.591 8 L HA 0.110 4.450 4.340 0.000 0.000 0.228 8 L C 0.569 177.423 176.870 -0.027 0.000 1.133 8 L CA 0.382 55.202 54.840 -0.033 0.000 0.880 8 L CB -0.067 41.971 42.059 -0.035 0.000 1.033 8 L HN 0.395 nan 8.230 nan 0.000 0.450 9 Q N 0.066 119.860 119.800 -0.011 0.000 2.257 9 Q HA 0.370 4.710 4.340 0.000 0.000 0.255 9 Q C 0.876 176.884 176.000 0.012 0.000 0.920 9 Q CA 0.188 55.987 55.803 -0.006 0.000 0.927 9 Q CB 1.629 30.365 28.738 -0.003 0.000 1.229 9 Q HN 0.294 nan 8.270 nan 0.000 0.433 10 G N 2.516 111.324 108.800 0.014 0.000 2.179 10 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 10 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 10 G C 0.137 175.084 174.900 0.079 0.000 1.010 10 G CA 0.364 45.488 45.100 0.039 0.000 0.736 10 G HN 0.578 nan 8.290 nan 0.000 0.513 11 T N 1.633 116.240 114.554 0.087 0.000 2.902 11 T HA 0.450 4.801 4.350 0.000 0.000 0.301 11 T C 1.043 175.936 174.700 0.321 0.000 1.012 11 T CA 0.756 62.956 62.100 0.166 0.000 1.151 11 T CB 1.146 70.100 68.868 0.142 0.000 0.946 11 T HN 0.950 nan 8.240 nan 0.000 0.542 12 T N 0.497 115.195 114.554 0.240 0.000 2.936 12 T HA 0.435 4.785 4.350 0.000 0.000 0.282 12 T C 1.272 175.921 174.700 -0.086 0.000 1.003 12 T CA -1.161 61.023 62.100 0.140 0.000 1.005 12 T CB 1.496 70.391 68.868 0.046 0.000 1.097 12 T HN 0.445 nan 8.240 nan 0.000 0.532 13 K N 0.380 120.465 120.400 -0.525 0.000 2.032 13 K HA -0.102 4.218 4.320 0.000 0.000 0.209 13 K C 2.579 179.086 176.600 -0.156 0.000 1.048 13 K CA 1.466 57.401 56.287 -0.585 0.000 0.927 13 K CB -0.703 31.456 32.500 -0.569 0.000 0.712 13 K HN 0.716 nan 8.250 nan 0.000 0.441 14 A N 1.407 124.170 122.820 -0.094 0.000 1.933 14 A HA -0.234 4.086 4.320 0.000 0.000 0.218 14 A C 2.062 179.669 177.584 0.038 0.000 1.175 14 A CA 1.415 53.437 52.037 -0.025 0.000 0.628 14 A CB -0.439 18.551 19.000 -0.017 0.000 0.814 14 A HN 0.325 nan 8.150 nan 0.000 0.444 15 Q N -2.098 117.748 119.800 0.077 0.000 2.084 15 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 15 Q C 2.044 178.179 176.000 0.225 0.000 0.978 15 Q CA 1.752 57.636 55.803 0.136 0.000 0.844 15 Q CB -0.341 28.479 28.738 0.136 0.000 0.898 15 Q HN 0.812 nan 8.270 nan 0.000 0.426 16 Y N 0.943 121.305 120.300 0.103 0.000 2.200 16 Y HA -0.187 4.363 4.550 0.000 0.000 0.290 16 Y C 2.307 178.308 175.900 0.168 0.000 1.137 16 Y CA 1.443 59.643 58.100 0.167 0.000 1.163 16 Y CB -0.356 38.216 38.460 0.187 0.000 0.988 16 Y HN -0.030 nan 8.280 nan 0.000 0.518 17 S N -0.694 114.993 115.700 -0.022 0.000 2.368 17 S HA -0.195 4.276 4.470 0.000 0.000 0.225 17 S C 1.969 176.523 174.600 -0.078 0.000 1.030 17 S CA 1.767 59.889 58.200 -0.130 0.000 0.999 17 S CB -0.637 62.515 63.200 -0.080 0.000 0.844 17 S HN 0.566 nan 8.310 nan 0.000 0.459 18 T N 1.793 116.355 114.554 0.012 0.000 2.746 18 T HA -0.059 4.291 4.350 0.000 0.000 0.267 18 T C 1.425 176.152 174.700 0.043 0.000 1.039 18 T CA 1.211 63.327 62.100 0.028 0.000 1.142 18 T CB -0.424 68.487 68.868 0.071 0.000 0.866 18 T HN 0.446 nan 8.240 nan 0.000 0.444 19 F N 1.885 121.816 119.950 -0.032 0.000 2.095 19 F HA -0.063 4.464 4.527 0.000 0.000 0.298 19 F C 1.874 177.600 175.800 -0.123 0.000 1.104 19 F CA 1.238 59.224 58.000 -0.023 0.000 1.232 19 F CB -0.594 38.449 39.000 0.070 0.000 0.987 19 F HN 0.059 nan 8.300 nan 0.000 0.475 20 L N 0.236 121.251 121.223 -0.346 0.000 2.093 20 L HA -0.205 4.135 4.340 0.000 0.000 0.208 20 L C 2.576 179.208 176.870 -0.397 0.000 1.085 20 L CA 1.758 56.303 54.840 -0.492 0.000 0.755 20 L CB -0.772 41.049 42.059 -0.397 0.000 0.904 20 L HN 0.154 nan 8.230 nan 0.000 0.435 21 K N 0.121 120.355 120.400 -0.276 0.000 2.148 21 K HA -0.203 4.117 4.320 0.000 0.000 0.204 21 K C 2.117 178.560 176.600 -0.263 0.000 1.050 21 K CA 1.212 57.368 56.287 -0.218 0.000 0.942 21 K CB 0.057 32.475 32.500 -0.136 0.000 0.724 21 K HN 0.325 nan 8.250 nan 0.000 0.446 22 Q N 0.444 120.050 119.800 -0.324 0.000 2.084 22 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 22 Q C 2.162 177.721 176.000 -0.734 0.000 0.978 22 Q CA 1.634 57.160 55.803 -0.461 0.000 0.844 22 Q CB -0.079 28.406 28.738 -0.422 0.000 0.898 22 Q HN 0.341 nan 8.270 nan 0.000 0.426 23 L N 0.028 120.805 121.223 -0.744 0.000 2.017 23 L HA -0.198 4.142 4.340 0.000 0.000 0.208 23 L C 2.481 179.131 176.870 -0.367 0.000 1.073 23 L CA 1.294 55.764 54.840 -0.617 0.000 0.745 23 L CB -0.446 41.278 42.059 -0.559 0.000 0.894 23 L HN 0.181 nan 8.230 nan 0.000 0.432 24 R N 0.064 120.379 120.500 -0.307 0.000 2.091 24 R HA -0.170 4.170 4.340 0.000 0.000 0.238 24 R C 1.867 178.075 176.300 -0.153 0.000 1.136 24 R CA 1.655 57.638 56.100 -0.195 0.000 0.959 24 R CB -0.462 29.734 30.300 -0.174 0.000 0.856 24 R HN 0.350 nan 8.270 nan 0.000 0.437 25 D N 0.243 120.540 120.400 -0.171 0.000 2.219 25 D HA -0.134 4.506 4.640 0.000 0.000 0.205 25 D C 1.334 177.583 176.300 -0.085 0.000 0.970 25 D CA 1.119 55.052 54.000 -0.110 0.000 0.851 25 D CB -0.296 40.446 40.800 -0.096 0.000 0.943 25 D HN 0.252 nan 8.370 nan 0.000 0.488 26 D N 0.137 120.460 120.400 -0.128 0.000 2.144 26 D HA -0.101 4.540 4.640 0.000 0.000 0.200 26 D C 2.022 178.315 176.300 -0.011 0.000 0.978 26 D CA 0.936 54.919 54.000 -0.028 0.000 0.833 26 D CB 0.109 40.905 40.800 -0.008 0.000 0.961 26 D HN 0.366 nan 8.370 nan 0.000 0.470 27 I N -1.974 118.571 120.570 -0.041 0.000 3.941 27 I HA 0.169 4.339 4.170 0.000 0.000 0.321 27 I C 0.298 176.399 176.117 -0.027 0.000 1.284 27 I CA -0.537 60.751 61.300 -0.020 0.000 1.226 27 I CB -0.228 37.765 38.000 -0.011 0.000 1.045 27 I HN -0.150 nan 8.210 nan 0.000 0.420 28 K N 2.490 122.864 120.400 -0.043 0.000 2.319 28 K HA 0.055 4.375 4.320 0.000 0.000 0.265 28 K C -0.207 176.356 176.600 -0.062 0.000 1.000 28 K CA -0.378 55.877 56.287 -0.054 0.000 0.943 28 K CB 0.933 33.396 32.500 -0.061 0.000 0.950 28 K HN 0.094 nan 8.250 nan 0.000 0.485 29 D N 2.640 122.987 120.400 -0.089 0.000 2.424 29 D HA 0.020 4.660 4.640 0.000 0.000 0.244 29 D C -1.271 174.958 176.300 -0.117 0.000 1.134 29 D CA -1.710 52.228 54.000 -0.104 0.000 0.881 29 D CB 1.171 41.888 40.800 -0.139 0.000 1.191 29 D HN 0.420 nan 8.370 nan 0.000 0.445 30 P HA -0.067 nan 4.420 nan 0.000 0.226 30 P C 0.550 177.782 177.300 -0.113 0.000 1.153 30 P CA 0.952 64.005 63.100 -0.079 0.000 0.777 30 P CB 0.509 32.180 31.700 -0.049 0.000 0.794 31 N N -1.935 116.665 118.700 -0.167 0.000 2.325 31 N HA 0.052 4.792 4.740 0.000 0.000 0.220 31 N C 0.118 175.385 175.510 -0.404 0.000 1.176 31 N CA -0.254 52.676 53.050 -0.200 0.000 0.861 31 N CB -0.155 38.272 38.487 -0.100 0.000 1.230 31 N HN -0.130 nan 8.380 nan 0.000 0.479 32 L N 2.289 123.279 121.223 -0.389 0.000 2.455 32 L HA 0.248 4.588 4.340 0.000 0.000 0.272 32 L C -0.828 175.660 176.870 -0.638 0.000 1.174 32 L CA 0.402 55.007 54.840 -0.391 0.000 0.869 32 L CB 0.059 41.946 42.059 -0.287 0.000 1.130 32 L HN 0.254 nan 8.230 nan 0.000 0.474 33 H N 3.924 122.928 119.070 -0.110 0.000 2.865 33 H HA 0.406 4.962 4.556 0.000 0.000 0.372 33 H C -1.299 174.009 175.328 -0.033 0.000 1.173 33 H CA -0.483 55.513 56.048 -0.086 0.000 1.147 33 H CB 1.472 31.235 29.762 0.003 0.000 1.805 33 H HN 0.398 nan 8.280 nan 0.000 0.553 34 Y N -0.638 119.725 120.300 0.106 0.000 2.387 34 Y HA 0.365 4.915 4.550 0.000 0.000 0.336 34 Y C 1.403 177.272 175.900 -0.052 0.000 1.067 34 Y CA -0.379 57.675 58.100 -0.077 0.000 1.114 34 Y CB 1.602 39.840 38.460 -0.370 0.000 1.208 34 Y HN 0.986 nan 8.280 nan 0.000 0.458 35 G N 1.308 110.170 108.800 0.104 0.000 2.203 35 G HA2 -0.056 3.904 3.960 0.000 0.000 0.263 35 G HA3 -0.056 3.904 3.960 0.000 0.000 0.263 35 G C 1.045 175.961 174.900 0.026 0.000 1.012 35 G CA 0.766 45.880 45.100 0.024 0.000 0.749 35 G HN 1.864 nan 8.290 nan 0.000 0.512 36 G N -1.938 106.892 108.800 0.051 0.000 2.148 36 G HA2 0.062 4.022 3.960 0.000 0.000 0.254 36 G HA3 0.062 4.022 3.960 0.000 0.000 0.254 36 G C 0.858 175.758 174.900 0.001 0.000 0.981 36 G CA 1.623 46.736 45.100 0.022 0.000 0.670 36 G HN 2.481 nan 8.290 nan 0.000 0.528 37 T N -2.966 111.610 114.554 0.037 0.000 2.862 37 T HA 0.588 4.938 4.350 0.000 0.000 0.276 37 T C 0.823 175.462 174.700 -0.103 0.000 0.974 37 T CA 0.079 62.191 62.100 0.020 0.000 0.966 37 T CB 1.693 70.642 68.868 0.136 0.000 1.072 37 T HN 0.069 nan 8.240 nan 0.000 0.538 38 N N -0.591 118.027 118.700 -0.136 0.000 2.230 38 N HA 0.199 4.939 4.740 0.000 0.000 0.202 38 N C -0.192 175.234 175.510 -0.139 0.000 1.119 38 N CA -0.294 52.560 53.050 -0.327 0.000 0.851 38 N CB -0.673 37.697 38.487 -0.195 0.000 0.990 38 N HN 0.596 nan 8.380 nan 0.000 0.497 39 L N 1.773 123.032 121.223 0.060 0.000 2.436 39 L HA 0.374 4.714 4.340 0.000 0.000 0.265 39 L C -1.788 175.231 176.870 0.247 0.000 1.168 39 L CA -1.632 53.271 54.840 0.106 0.000 0.815 39 L CB 0.497 42.565 42.059 0.015 0.000 1.109 39 L HN 0.044 nan 8.230 nan 0.000 0.462 40 P HA 0.192 nan 4.420 nan 0.000 0.276 40 P C -1.110 176.219 177.300 0.048 0.000 1.252 40 P CA -0.274 62.864 63.100 0.065 0.000 0.802 40 P CB 1.423 33.120 31.700 -0.004 0.000 1.035 41 V N 2.469 122.349 119.914 -0.057 0.000 2.709 41 V HA 0.306 4.427 4.120 0.000 0.000 0.308 41 V C 0.653 176.694 176.094 -0.087 0.000 1.062 41 V CA -0.939 61.298 62.300 -0.105 0.000 0.901 41 V CB 1.776 33.338 31.823 -0.434 0.000 1.003 41 V HN 0.405 nan 8.190 nan 0.000 0.425 42 I N 3.270 123.827 120.570 -0.022 0.000 2.710 42 I HA 0.089 4.259 4.170 0.000 0.000 0.286 42 I C 0.834 176.925 176.117 -0.043 0.000 1.181 42 I CA 0.243 61.539 61.300 -0.007 0.000 1.430 42 I CB 0.261 38.293 38.000 0.053 0.000 1.367 42 I HN 0.617 nan 8.210 nan 0.000 0.577 43 K N 6.721 127.097 120.400 -0.040 0.000 2.355 43 K HA 0.241 4.561 4.320 0.000 0.000 0.270 43 K C -0.259 176.325 176.600 -0.028 0.000 1.003 43 K CA -0.246 56.015 56.287 -0.044 0.000 0.957 43 K CB 0.651 33.129 32.500 -0.038 0.000 0.939 43 K HN 0.564 nan 8.250 nan 0.000 0.482 44 R N 4.648 125.131 120.500 -0.028 0.000 2.515 44 R HA 0.325 4.666 4.340 0.000 0.000 0.291 44 R C -2.536 173.752 176.300 -0.020 0.000 1.046 44 R CA -1.551 54.538 56.100 -0.020 0.000 0.914 44 R CB 1.253 31.544 30.300 -0.014 0.000 1.191 44 R HN 0.526 nan 8.270 nan 0.000 0.435 45 P HA 0.031 nan 4.420 nan 0.000 0.271 45 P C 0.349 177.636 177.300 -0.020 0.000 1.218 45 P CA -0.578 62.510 63.100 -0.020 0.000 0.780 45 P CB 1.308 32.996 31.700 -0.020 0.000 0.901 46 V N 1.143 121.045 119.914 -0.020 0.000 2.951 46 V HA 0.167 4.288 4.120 0.000 0.000 0.255 46 V C 0.903 176.986 176.094 -0.019 0.000 1.088 46 V CA 2.039 64.329 62.300 -0.017 0.000 1.109 46 V CB -0.441 31.375 31.823 -0.011 0.000 0.724 46 V HN 0.808 nan 8.190 nan 0.000 0.471 47 G N -0.433 108.352 108.800 -0.025 0.000 3.222 47 G HA2 0.598 4.559 3.960 0.000 0.000 0.263 47 G HA3 0.598 4.559 3.960 0.000 0.000 0.263 47 G C -2.650 172.238 174.900 -0.021 0.000 1.312 47 G CA -0.596 44.489 45.100 -0.025 0.000 0.934 47 G HN 0.239 nan 8.290 nan 0.000 0.577 48 P HA 0.354 nan 4.420 nan 0.000 0.272 48 P C -2.359 174.937 177.300 -0.007 0.000 1.240 48 P CA -0.617 62.473 63.100 -0.018 0.000 0.791 48 P CB 0.279 31.973 31.700 -0.010 0.000 0.978 49 P HA 0.252 nan 4.420 nan 0.000 0.278 49 P C 0.520 177.791 177.300 -0.048 0.000 1.266 49 P CA -0.533 62.564 63.100 -0.004 0.000 0.807 49 P CB 1.429 33.145 31.700 0.027 0.000 1.094 50 K N -0.500 119.839 120.400 -0.103 0.000 2.167 50 K HA 0.047 4.368 4.320 0.000 0.000 0.203 50 K C -0.077 176.213 176.600 -0.516 0.000 1.052 50 K CA 0.824 56.907 56.287 -0.341 0.000 0.956 50 K CB -0.018 32.192 32.500 -0.483 0.000 0.735 50 K HN 0.365 nan 8.250 nan 0.000 0.451 51 F N 0.603 120.575 119.950 0.037 0.000 2.579 51 F HA 0.345 4.872 4.527 0.000 0.000 0.324 51 F C -0.413 175.405 175.800 0.030 0.000 1.058 51 F CA -1.573 56.449 58.000 0.037 0.000 0.944 51 F CB 1.404 40.398 39.000 -0.010 0.000 1.245 51 F HN -0.191 nan 8.300 nan 0.000 0.477 52 L N -0.254 121.129 121.223 0.267 0.000 2.279 52 L HA 0.757 5.097 4.340 0.000 0.000 0.262 52 L C -0.770 176.209 176.870 0.182 0.000 1.019 52 L CA -1.158 53.800 54.840 0.197 0.000 0.823 52 L CB 1.537 43.739 42.059 0.239 0.000 1.358 52 L HN 0.643 nan 8.230 nan 0.000 0.432 53 R N 0.556 121.145 120.500 0.149 0.000 2.445 53 R HA 0.819 5.159 4.340 0.000 0.000 0.308 53 R C -1.739 174.714 176.300 0.255 0.000 0.961 53 R CA -0.644 55.559 56.100 0.173 0.000 0.862 53 R CB 1.817 32.186 30.300 0.115 0.000 1.144 53 R HN 0.652 nan 8.270 nan 0.000 0.447 54 V N 4.551 124.653 119.914 0.313 0.000 2.459 54 V HA 0.325 4.445 4.120 0.000 0.000 0.295 54 V C -0.657 175.605 176.094 0.280 0.000 1.029 54 V CA -0.956 61.561 62.300 0.360 0.000 0.874 54 V CB 1.735 33.819 31.823 0.435 0.000 0.985 54 V HN 0.786 nan 8.190 nan 0.000 0.438 55 N N 5.054 123.889 118.700 0.224 0.000 2.425 55 N HA 0.508 5.249 4.740 0.000 0.000 0.268 55 N C -0.888 174.680 175.510 0.096 0.000 0.991 55 N CA -0.299 52.842 53.050 0.150 0.000 0.931 55 N CB 1.936 40.491 38.487 0.113 0.000 1.130 55 N HN 0.519 nan 8.380 nan 0.000 0.493 56 L N 2.543 123.822 121.223 0.093 0.000 2.262 56 L HA 0.387 4.727 4.340 0.000 0.000 0.288 56 L C 0.453 177.346 176.870 0.038 0.000 1.035 56 L CA -0.604 54.262 54.840 0.044 0.000 0.820 56 L CB 0.778 42.894 42.059 0.094 0.000 1.204 56 L HN 0.175 nan 8.230 nan 0.000 0.424 57 K N 3.024 123.432 120.400 0.014 0.000 2.172 57 K HA 0.803 5.123 4.320 0.000 0.000 0.276 57 K C -0.321 176.281 176.600 0.003 0.000 1.013 57 K CA -0.361 55.937 56.287 0.017 0.000 0.913 57 K CB 2.065 34.576 32.500 0.020 0.000 1.055 57 K HN 0.669 nan 8.250 nan 0.000 0.461 58 A N 0.892 123.712 122.820 0.001 0.000 2.552 58 A HA 0.348 4.668 4.320 0.000 0.000 0.288 58 A C 0.850 178.428 177.584 -0.010 0.000 1.193 58 A CA -0.607 51.422 52.037 -0.012 0.000 0.713 58 A CB 1.234 20.218 19.000 -0.027 0.000 1.305 58 A HN 0.584 nan 8.150 nan 0.000 0.424 59 S N -0.938 114.752 115.700 -0.017 0.000 2.359 59 S HA -0.154 4.316 4.470 0.000 0.000 0.224 59 S C 1.829 176.418 174.600 -0.017 0.000 1.035 59 S CA 2.830 61.021 58.200 -0.015 0.000 1.018 59 S CB -0.243 62.946 63.200 -0.018 0.000 0.876 59 S HN 0.952 nan 8.310 nan 0.000 0.448 60 T N -0.277 114.260 114.554 -0.028 0.000 3.043 60 T HA 0.436 4.787 4.350 0.000 0.000 0.263 60 T C 0.492 175.170 174.700 -0.036 0.000 1.094 60 T CA 1.080 63.158 62.100 -0.037 0.000 1.127 60 T CB -0.311 68.526 68.868 -0.051 0.000 0.905 60 T HN 0.656 nan 8.240 nan 0.000 0.490 61 G N -0.713 108.074 108.800 -0.022 0.000 2.322 61 G HA2 0.389 4.349 3.960 0.000 0.000 0.295 61 G HA3 0.389 4.349 3.960 0.000 0.000 0.295 61 G C -1.331 173.585 174.900 0.027 0.000 1.369 61 G CA -0.676 44.425 45.100 0.002 0.000 0.821 61 G HN 0.053 nan 8.290 nan 0.000 0.536 62 T N 0.287 114.891 114.554 0.084 0.000 2.837 62 T HA 0.583 4.933 4.350 0.000 0.000 0.285 62 T C -0.035 174.738 174.700 0.121 0.000 0.984 62 T CA -0.304 61.852 62.100 0.095 0.000 1.049 62 T CB 1.631 70.565 68.868 0.110 0.000 0.947 62 T HN 0.552 nan 8.240 nan 0.000 0.472 63 V N 3.267 123.232 119.914 0.085 0.000 2.435 63 V HA 0.522 4.642 4.120 0.000 0.000 0.290 63 V C 0.121 176.306 176.094 0.152 0.000 1.030 63 V CA -0.548 61.817 62.300 0.109 0.000 0.881 63 V CB 1.821 33.657 31.823 0.023 0.000 0.983 63 V HN 0.965 nan 8.190 nan 0.000 0.445 64 S N 4.987 120.761 115.700 0.124 0.000 2.607 64 S HA 0.824 5.294 4.470 0.000 0.000 0.303 64 S C -0.695 174.063 174.600 0.262 0.000 1.086 64 S CA -0.634 57.664 58.200 0.163 0.000 0.995 64 S CB 1.648 64.911 63.200 0.106 0.000 1.084 64 S HN 0.495 nan 8.310 nan 0.000 0.507 65 L N 1.185 122.640 121.223 0.385 0.000 2.354 65 L HA 0.804 5.145 4.340 0.000 0.000 0.269 65 L C -0.280 176.858 176.870 0.447 0.000 1.005 65 L CA -1.124 53.973 54.840 0.428 0.000 0.819 65 L CB 1.691 43.945 42.059 0.326 0.000 1.311 65 L HN 0.703 nan 8.230 nan 0.000 0.423 66 A N 2.274 125.302 122.820 0.346 0.000 2.252 66 A HA 0.698 5.019 4.320 0.000 0.000 0.309 66 A C -0.598 177.077 177.584 0.152 0.000 1.285 66 A CA -0.423 51.641 52.037 0.045 0.000 0.900 66 A CB 0.754 19.549 19.000 -0.342 0.000 1.157 66 A HN 0.394 nan 8.150 nan 0.000 0.536 67 V N 3.566 123.642 119.914 0.270 0.000 2.448 67 V HA 0.279 4.399 4.120 0.000 0.000 0.295 67 V C 0.255 176.620 176.094 0.451 0.000 1.025 67 V CA -0.557 61.935 62.300 0.320 0.000 0.859 67 V CB 1.451 33.413 31.823 0.231 0.000 0.988 67 V HN 1.015 nan 8.190 nan 0.000 0.431 68 Q N 3.918 124.009 119.800 0.484 0.000 2.297 68 Q HA 0.216 4.556 4.340 0.000 0.000 0.267 68 Q C 0.982 177.063 176.000 0.134 0.000 1.006 68 Q CA -0.065 55.901 55.803 0.272 0.000 0.896 68 Q CB 0.745 29.708 28.738 0.374 0.000 1.186 68 Q HN 0.605 nan 8.270 nan 0.000 0.392 69 R N 1.250 121.760 120.500 0.016 0.000 2.153 69 R HA -0.074 4.266 4.340 0.000 0.000 0.218 69 R C 2.208 178.537 176.300 0.048 0.000 1.072 69 R CA 1.245 57.366 56.100 0.034 0.000 0.990 69 R CB 0.105 30.410 30.300 0.009 0.000 0.889 69 R HN 0.753 nan 8.270 nan 0.000 0.452 70 S N 0.968 116.693 115.700 0.042 0.000 2.428 70 S HA -0.120 4.350 4.470 0.000 0.000 0.230 70 S C 1.204 175.908 174.600 0.173 0.000 1.014 70 S CA 1.188 59.432 58.200 0.072 0.000 0.957 70 S CB -0.298 62.925 63.200 0.038 0.000 0.784 70 S HN 0.630 nan 8.310 nan 0.000 0.499 71 N N -0.294 118.549 118.700 0.238 0.000 2.039 71 N HA 0.233 4.973 4.740 0.000 0.000 0.228 71 N C 0.202 175.810 175.510 0.164 0.000 1.369 71 N CA 0.163 53.454 53.050 0.403 0.000 0.806 71 N CB 0.228 39.036 38.487 0.534 0.000 1.190 71 N HN 0.232 nan 8.380 nan 0.000 0.506 72 L N -0.167 121.101 121.223 0.074 0.000 4.696 72 L HA -0.263 4.077 4.340 0.000 0.000 0.425 72 L C -0.866 175.933 176.870 -0.118 0.000 1.115 72 L CA 0.724 55.516 54.840 -0.081 0.000 0.996 72 L CB -1.916 39.980 42.059 -0.272 0.000 2.077 72 L HN 0.285 nan 8.230 nan 0.000 0.792 73 Y N -0.350 120.068 120.300 0.197 0.000 2.359 73 Y HA 0.359 4.910 4.550 0.000 0.000 0.330 73 Y C 0.808 176.872 175.900 0.273 0.000 1.143 73 Y CA -0.317 57.928 58.100 0.241 0.000 1.318 73 Y CB 0.811 39.466 38.460 0.325 0.000 1.234 73 Y HN -0.256 nan 8.280 nan 0.000 0.522 74 V N 4.179 124.328 119.914 0.391 0.000 2.508 74 V HA 0.164 4.284 4.120 0.000 0.000 0.281 74 V C 0.730 176.918 176.094 0.156 0.000 1.041 74 V CA 0.472 62.947 62.300 0.290 0.000 1.016 74 V CB 0.706 32.713 31.823 0.307 0.000 0.984 74 V HN 1.049 nan 8.190 nan 0.000 0.478 75 A N 4.140 126.849 122.820 -0.185 0.000 2.014 75 A HA 0.769 5.089 4.320 0.000 0.000 0.210 75 A C 0.914 178.301 177.584 -0.327 0.000 1.188 75 A CA 0.843 52.368 52.037 -0.853 0.000 0.731 75 A CB 0.208 18.617 19.000 -0.984 0.000 0.858 75 A HN 1.281 nan 8.150 nan 0.000 0.464 76 A N -1.547 121.212 122.820 -0.100 0.000 2.597 76 A HA 0.588 4.908 4.320 0.000 0.000 0.292 76 A C -1.116 176.625 177.584 0.262 0.000 1.057 76 A CA -0.336 51.725 52.037 0.041 0.000 0.674 76 A CB 0.254 19.322 19.000 0.113 0.000 1.278 76 A HN 1.243 nan 8.150 nan 0.000 0.416 77 Y N -0.404 119.954 120.300 0.096 0.000 2.602 77 Y HA 0.869 5.419 4.550 0.000 0.000 0.342 77 Y C -1.354 174.493 175.900 -0.088 0.000 1.029 77 Y CA -1.872 56.282 58.100 0.090 0.000 1.080 77 Y CB 1.562 40.139 38.460 0.194 0.000 1.284 77 Y HN 0.911 nan 8.280 nan 0.000 0.485 78 L N 3.031 124.048 121.223 -0.343 0.000 2.376 78 L HA 0.969 5.309 4.340 0.000 0.000 0.275 78 L C -1.299 175.528 176.870 -0.071 0.000 0.987 78 L CA -0.574 53.930 54.840 -0.560 0.000 0.828 78 L CB 1.275 42.605 42.059 -1.214 0.000 1.249 78 L HN 1.081 nan 8.230 nan 0.000 0.409 79 A N 4.242 127.086 122.820 0.041 0.000 2.574 79 A HA 0.642 4.963 4.320 0.000 0.000 0.297 79 A C -1.179 176.418 177.584 0.021 0.000 1.062 79 A CA -0.872 51.244 52.037 0.133 0.000 0.686 79 A CB 1.244 20.358 19.000 0.190 0.000 1.285 79 A HN 0.620 nan 8.150 nan 0.000 0.403 80 K N 1.405 121.667 120.400 -0.231 0.000 2.326 80 K HA 0.185 4.505 4.320 0.000 0.000 0.275 80 K C 0.387 176.895 176.600 -0.155 0.000 1.018 80 K CA -0.206 55.849 56.287 -0.386 0.000 0.962 80 K CB 0.508 32.678 32.500 -0.550 0.000 0.953 80 K HN 0.835 nan 8.250 nan 0.000 0.475 81 N N 0.824 119.453 118.700 -0.119 0.000 2.514 81 N HA -0.041 4.699 4.740 0.000 0.000 0.299 81 N C 0.597 176.064 175.510 -0.072 0.000 1.292 81 N CA -0.341 52.680 53.050 -0.049 0.000 0.963 81 N CB -0.101 38.382 38.487 -0.006 0.000 1.124 81 N HN 0.504 nan 8.380 nan 0.000 0.580 82 N N -1.053 117.619 118.700 -0.045 0.000 2.149 82 N HA -0.199 4.541 4.740 0.000 0.000 0.188 82 N C 0.702 176.179 175.510 -0.055 0.000 1.019 82 N CA 1.177 54.198 53.050 -0.048 0.000 0.857 82 N CB -0.317 38.151 38.487 -0.031 0.000 0.997 82 N HN 0.624 nan 8.380 nan 0.000 0.426 83 N N 0.609 119.277 118.700 -0.054 0.000 2.449 83 N HA -0.009 4.731 4.740 0.000 0.000 0.191 83 N C -0.554 174.907 175.510 -0.081 0.000 1.161 83 N CA 0.215 53.232 53.050 -0.055 0.000 0.863 83 N CB 0.031 38.494 38.487 -0.041 0.000 0.980 83 N HN 0.024 nan 8.380 nan 0.000 0.458 84 K N -0.462 119.868 120.400 -0.116 0.000 3.160 84 K HA -0.219 4.101 4.320 0.000 0.000 0.280 84 K C -0.796 175.671 176.600 -0.222 0.000 1.154 84 K CA 0.572 56.750 56.287 -0.182 0.000 0.822 84 K CB -2.375 30.038 32.500 -0.144 0.000 1.239 84 K HN 0.581 nan 8.250 nan 0.000 0.489 85 Q N -0.278 119.418 119.800 -0.173 0.000 2.256 85 Q HA 0.434 4.774 4.340 0.000 0.000 0.257 85 Q C -0.099 175.802 176.000 -0.165 0.000 0.936 85 Q CA -0.750 54.975 55.803 -0.130 0.000 0.903 85 Q CB 0.692 29.398 28.738 -0.053 0.000 1.263 85 Q HN -0.001 nan 8.270 nan 0.000 0.440 86 F N 1.781 121.689 119.950 -0.070 0.000 2.529 86 F HA 0.205 4.733 4.527 0.000 0.000 0.365 86 F C 0.676 176.382 175.800 -0.157 0.000 1.102 86 F CA 0.441 58.377 58.000 -0.108 0.000 1.271 86 F CB 0.569 39.504 39.000 -0.108 0.000 1.120 86 F HN 0.341 nan 8.300 nan 0.000 0.579 87 R N 1.867 122.357 120.500 -0.018 0.000 2.604 87 R HA 0.773 5.113 4.340 0.000 0.000 0.281 87 R C -1.629 174.362 176.300 -0.515 0.000 1.020 87 R CA -0.764 55.157 56.100 -0.297 0.000 0.899 87 R CB 1.523 31.576 30.300 -0.412 0.000 1.205 87 R HN 0.725 nan 8.270 nan 0.000 0.450 88 A N 3.356 125.850 122.820 -0.543 0.000 2.312 88 A HA 0.626 4.946 4.320 0.000 0.000 0.326 88 A C -1.600 175.599 177.584 -0.641 0.000 1.172 88 A CA -0.397 51.349 52.037 -0.486 0.000 0.821 88 A CB 0.590 19.539 19.000 -0.086 0.000 1.166 88 A HN 0.658 nan 8.150 nan 0.000 0.493 89 Y N 0.907 120.999 120.300 -0.346 0.000 2.373 89 Y HA 0.514 5.064 4.550 0.000 0.000 0.336 89 Y C -0.529 175.260 175.900 -0.184 0.000 0.979 89 Y CA -0.591 57.319 58.100 -0.316 0.000 1.080 89 Y CB 1.582 39.767 38.460 -0.458 0.000 1.190 89 Y HN 0.719 nan 8.280 nan 0.000 0.446 90 Y N -0.343 119.910 120.300 -0.077 0.000 2.485 90 Y HA 0.754 5.305 4.550 0.000 0.000 0.345 90 Y C -1.014 174.819 175.900 -0.111 0.000 0.998 90 Y CA -2.608 55.414 58.100 -0.131 0.000 1.059 90 Y CB 0.680 39.105 38.460 -0.058 0.000 1.234 90 Y HN 0.383 nan 8.280 nan 0.000 0.461 91 F N 2.050 122.061 119.950 0.103 0.000 2.563 91 F HA 0.149 4.676 4.527 0.000 0.000 0.363 91 F C 1.006 176.885 175.800 0.131 0.000 1.123 91 F CA -0.283 57.743 58.000 0.043 0.000 1.307 91 F CB 0.595 39.684 39.000 0.149 0.000 1.115 91 F HN 0.545 nan 8.300 nan 0.000 0.592 92 K N 1.664 122.202 120.400 0.230 0.000 2.472 92 K HA 0.256 4.576 4.320 0.000 0.000 0.280 92 K C 1.118 177.863 176.600 0.242 0.000 1.028 92 K CA 0.994 57.387 56.287 0.177 0.000 1.045 92 K CB -0.052 32.513 32.500 0.108 0.000 0.902 92 K HN 0.893 nan 8.250 nan 0.000 0.478 93 G N 3.720 112.661 108.800 0.236 0.000 2.205 93 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 93 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 93 G C -0.021 175.001 174.900 0.204 0.000 0.980 93 G CA 0.091 45.298 45.100 0.179 0.000 0.632 93 G HN 0.610 nan 8.290 nan 0.000 0.533 94 F N 2.132 122.208 119.950 0.210 0.000 2.529 94 F HA 0.491 5.018 4.527 0.000 0.000 0.365 94 F C 0.812 176.713 175.800 0.168 0.000 1.102 94 F CA -0.399 57.725 58.000 0.207 0.000 1.271 94 F CB 0.810 39.996 39.000 0.311 0.000 1.120 94 F HN 0.053 nan 8.300 nan 0.000 0.579 95 Q N 7.311 127.146 119.800 0.059 0.000 2.513 95 Q HA 0.299 4.639 4.340 0.000 0.000 0.227 95 Q C -0.551 175.706 176.000 0.429 0.000 1.257 95 Q CA 0.306 56.210 55.803 0.168 0.000 0.915 95 Q CB 0.304 29.055 28.738 0.021 0.000 1.507 95 Q HN 0.661 nan 8.270 nan 0.000 0.543 96 I N 0.528 121.291 120.570 0.323 0.000 2.607 96 I HA 0.375 4.546 4.170 0.000 0.000 0.290 96 I C -0.363 175.717 176.117 -0.061 0.000 1.129 96 I CA -0.443 60.961 61.300 0.173 0.000 1.042 96 I CB 2.029 39.998 38.000 -0.053 0.000 1.242 96 I HN 0.423 nan 8.210 nan 0.000 0.421 97 T N 1.292 115.819 114.554 -0.044 0.000 2.927 97 T HA 0.313 4.664 4.350 0.000 0.000 0.281 97 T C 0.976 175.580 174.700 -0.160 0.000 0.998 97 T CA -0.095 61.949 62.100 -0.093 0.000 1.019 97 T CB 1.546 70.400 68.868 -0.023 0.000 1.061 97 T HN 0.643 nan 8.240 nan 0.000 0.518 98 T N 1.762 116.232 114.554 -0.139 0.000 2.720 98 T HA -0.140 4.210 4.350 0.000 0.000 0.268 98 T C 1.950 176.597 174.700 -0.089 0.000 1.037 98 T CA 1.584 63.613 62.100 -0.118 0.000 1.144 98 T CB -0.535 68.292 68.868 -0.069 0.000 0.864 98 T HN 0.615 nan 8.240 nan 0.000 0.444 99 N N 1.139 119.802 118.700 -0.062 0.000 2.120 99 N HA -0.070 4.670 4.740 0.000 0.000 0.188 99 N C 2.071 177.545 175.510 -0.060 0.000 1.024 99 N CA 1.061 54.083 53.050 -0.046 0.000 0.852 99 N CB -0.337 38.136 38.487 -0.024 0.000 1.003 99 N HN 0.541 nan 8.380 nan 0.000 0.424 100 Q N 0.304 120.065 119.800 -0.065 0.000 2.050 100 Q HA 0.000 4.341 4.340 0.000 0.000 0.202 100 Q C 2.195 178.068 176.000 -0.211 0.000 0.980 100 Q CA 0.889 56.642 55.803 -0.083 0.000 0.840 100 Q CB -0.143 28.589 28.738 -0.011 0.000 0.898 100 Q HN 0.329 nan 8.270 nan 0.000 0.424 101 L N 0.820 121.897 121.223 -0.243 0.000 2.079 101 L HA -0.224 4.116 4.340 0.000 0.000 0.210 101 L C 1.887 178.661 176.870 -0.160 0.000 1.081 101 L CA 0.731 55.413 54.840 -0.263 0.000 0.752 101 L CB -0.432 41.527 42.059 -0.167 0.000 0.896 101 L HN 0.270 nan 8.230 nan 0.000 0.433 102 N N -0.092 118.547 118.700 -0.102 0.000 2.166 102 N HA -0.150 4.591 4.740 0.000 0.000 0.186 102 N C 1.573 177.041 175.510 -0.070 0.000 1.019 102 N CA 1.045 54.060 53.050 -0.059 0.000 0.856 102 N CB -0.371 38.090 38.487 -0.044 0.000 0.993 102 N HN 0.368 nan 8.380 nan 0.000 0.426 103 N N 0.541 119.183 118.700 -0.097 0.000 2.250 103 N HA 0.053 4.793 4.740 0.000 0.000 0.181 103 N C 1.872 177.302 175.510 -0.132 0.000 1.017 103 N CA 0.329 53.326 53.050 -0.087 0.000 0.866 103 N CB -0.109 38.341 38.487 -0.062 0.000 0.985 103 N HN 0.219 nan 8.380 nan 0.000 0.429 104 L N -0.425 120.638 121.223 -0.268 0.000 2.056 104 L HA -0.048 4.292 4.340 0.000 0.000 0.207 104 L C 0.025 176.717 176.870 -0.297 0.000 1.078 104 L CA 0.988 55.561 54.840 -0.446 0.000 0.749 104 L CB -0.095 41.385 42.059 -0.965 0.000 0.901 104 L HN 0.008 nan 8.230 nan 0.000 0.433 105 F N -1.159 118.728 119.950 -0.106 0.000 2.531 105 F HA 0.340 4.867 4.527 0.000 0.000 0.333 105 F C -1.815 173.897 175.800 -0.148 0.000 1.292 105 F CA -3.058 54.855 58.000 -0.144 0.000 1.184 105 F CB -0.093 38.817 39.000 -0.151 0.000 1.426 105 F HN -0.199 nan 8.300 nan 0.000 0.559 106 P HA -0.146 nan 4.420 nan 0.000 0.221 106 P C 1.087 178.355 177.300 -0.054 0.000 1.145 106 P CA 1.306 64.392 63.100 -0.023 0.000 0.795 106 P CB 0.331 32.010 31.700 -0.034 0.000 0.775 107 E N -0.394 119.725 120.200 -0.135 0.000 2.265 107 E HA -0.031 4.319 4.350 0.000 0.000 0.196 107 E C 1.101 177.651 176.600 -0.083 0.000 0.996 107 E CA 1.067 57.335 56.400 -0.220 0.000 0.832 107 E CB -0.428 28.816 29.700 -0.759 0.000 0.756 107 E HN 0.161 nan 8.360 nan 0.000 0.491 108 A N 0.792 123.581 122.820 -0.051 0.000 3.214 108 A HA 0.269 4.589 4.320 0.000 0.000 0.304 108 A C -0.267 177.316 177.584 -0.001 0.000 0.969 108 A CA -0.570 51.458 52.037 -0.016 0.000 0.986 108 A CB 0.096 19.066 19.000 -0.049 0.000 1.073 108 A HN -0.044 nan 8.150 nan 0.000 0.487 109 T N 0.826 115.377 114.554 -0.005 0.000 2.907 109 T HA 0.549 4.900 4.350 0.000 0.000 0.298 109 T C 0.681 175.375 174.700 -0.011 0.000 1.017 109 T CA 1.150 63.245 62.100 -0.008 0.000 1.118 109 T CB 1.007 69.869 68.868 -0.010 0.000 0.948 109 T HN 1.930 nan 8.240 nan 0.000 0.531 110 G N 0.769 109.561 108.800 -0.014 0.000 2.712 110 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 110 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 110 G C 0.776 175.670 174.900 -0.009 0.000 1.321 110 G CA -0.331 44.762 45.100 -0.012 0.000 0.813 110 G HN 1.318 nan 8.290 nan 0.000 0.599 111 V N -0.873 119.040 119.914 -0.003 0.000 2.594 111 V HA -0.062 4.058 4.120 0.000 0.000 0.253 111 V C 2.805 178.902 176.094 0.005 0.000 1.069 111 V CA 2.954 65.261 62.300 0.011 0.000 1.082 111 V CB -0.755 31.081 31.823 0.021 0.000 0.680 111 V HN 2.133 nan 8.190 nan 0.000 0.469 112 S N 0.593 116.290 115.700 -0.005 0.000 2.474 112 S HA -0.067 4.403 4.470 0.000 0.000 0.235 112 S C 1.431 176.011 174.600 -0.033 0.000 0.997 112 S CA 1.299 59.491 58.200 -0.013 0.000 0.949 112 S CB -0.696 62.499 63.200 -0.010 0.000 0.766 112 S HN 0.705 nan 8.310 nan 0.000 0.517 113 N N 1.247 119.922 118.700 -0.040 0.000 2.204 113 N HA 0.241 4.981 4.740 0.000 0.000 0.219 113 N C -0.722 174.713 175.510 -0.124 0.000 1.151 113 N CA 0.047 53.052 53.050 -0.075 0.000 0.867 113 N CB 0.661 39.120 38.487 -0.046 0.000 1.043 113 N HN 0.596 nan 8.380 nan 0.000 0.516 114 Q N 0.571 120.324 119.800 -0.079 0.000 2.292 114 Q HA 0.336 4.676 4.340 0.000 0.000 0.270 114 Q C -1.095 174.909 176.000 0.007 0.000 1.024 114 Q CA -0.388 55.394 55.803 -0.034 0.000 0.768 114 Q CB 2.786 31.569 28.738 0.075 0.000 1.250 114 Q HN 0.053 nan 8.270 nan 0.000 0.447 115 Q N 2.105 121.824 119.800 -0.136 0.000 2.321 115 Q HA 0.269 4.609 4.340 0.000 0.000 0.270 115 Q C -1.292 174.410 176.000 -0.497 0.000 1.032 115 Q CA -0.507 55.178 55.803 -0.197 0.000 0.784 115 Q CB 1.872 30.506 28.738 -0.173 0.000 1.264 115 Q HN 0.623 nan 8.270 nan 0.000 0.448 116 E N 4.293 124.107 120.200 -0.643 0.000 2.290 116 E HA 0.175 4.525 4.350 0.000 0.000 0.277 116 E C -0.689 175.661 176.600 -0.417 0.000 1.035 116 E CA -0.280 55.547 56.400 -0.954 0.000 0.873 116 E CB 0.647 30.041 29.700 -0.511 0.000 1.029 116 E HN 0.594 nan 8.360 nan 0.000 0.419 117 L N 3.270 124.250 121.223 -0.404 0.000 2.473 117 L HA 0.129 4.470 4.340 0.000 0.000 0.268 117 L C 1.675 178.442 176.870 -0.173 0.000 1.215 117 L CA 0.169 54.829 54.840 -0.299 0.000 0.823 117 L CB 0.534 42.242 42.059 -0.584 0.000 1.099 117 L HN 0.830 nan 8.230 nan 0.000 0.483 118 G N 0.835 109.618 108.800 -0.029 0.000 2.744 118 G HA2 -0.057 3.903 3.960 0.000 0.000 0.211 118 G HA3 -0.057 3.903 3.960 0.000 0.000 0.211 118 G C -0.047 174.981 174.900 0.213 0.000 1.143 118 G CA 0.323 45.493 45.100 0.116 0.000 0.788 118 G HN 0.605 nan 8.290 nan 0.000 0.534 119 Y N -2.301 118.077 120.300 0.131 0.000 2.545 119 Y HA 0.771 5.322 4.550 0.000 0.000 0.348 119 Y C 0.492 176.546 175.900 0.256 0.000 1.002 119 Y CA -2.040 56.156 58.100 0.161 0.000 1.039 119 Y CB 0.709 39.261 38.460 0.153 0.000 1.271 119 Y HN 0.059 nan 8.280 nan 0.000 0.467 120 G N 0.272 109.237 108.800 0.275 0.000 2.543 120 G HA2 0.336 4.296 3.960 0.000 0.000 0.290 120 G HA3 0.336 4.296 3.960 0.000 0.000 0.290 120 G C 0.135 174.981 174.900 -0.090 0.000 1.310 120 G CA -0.394 44.797 45.100 0.151 0.000 1.025 120 G HN 0.940 nan 8.290 nan 0.000 0.502 121 E N -1.072 118.835 120.200 -0.489 0.000 2.435 121 E HA 0.053 4.403 4.350 0.000 0.000 0.195 121 E C 1.255 177.505 176.600 -0.583 0.000 1.029 121 E CA 0.406 56.122 56.400 -1.140 0.000 0.865 121 E CB -0.051 29.114 29.700 -0.892 0.000 0.833 121 E HN 0.338 nan 8.360 nan 0.000 0.510 122 S N -0.206 115.308 115.700 -0.310 0.000 2.579 122 S HA -0.020 4.450 4.470 0.000 0.000 0.275 122 S C 0.590 175.114 174.600 -0.127 0.000 1.345 122 S CA -0.632 57.432 58.200 -0.226 0.000 1.031 122 S CB 0.342 63.487 63.200 -0.092 0.000 0.892 122 S HN 0.177 nan 8.310 nan 0.000 0.529 123 Y N 2.246 122.588 120.300 0.070 0.000 2.165 123 Y HA 0.071 4.621 4.550 0.000 0.000 0.286 123 Y C -0.638 175.319 175.900 0.096 0.000 1.155 123 Y CA 1.011 59.169 58.100 0.098 0.000 1.164 123 Y CB -2.237 36.302 38.460 0.131 0.000 0.978 123 Y HN 0.568 nan 8.280 nan 0.000 0.513 124 P HA -0.155 nan 4.420 nan 0.000 0.217 124 P C 1.537 178.903 177.300 0.109 0.000 1.150 124 P CA 1.606 64.804 63.100 0.164 0.000 0.832 124 P CB 0.023 31.791 31.700 0.113 0.000 0.787 125 Q N -0.678 119.182 119.800 0.101 0.000 2.046 125 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 125 Q C 2.260 178.315 176.000 0.092 0.000 0.975 125 Q CA 1.316 57.189 55.803 0.117 0.000 0.836 125 Q CB -0.731 28.106 28.738 0.164 0.000 0.896 125 Q HN 0.358 nan 8.270 nan 0.000 0.428 126 I N 0.677 121.329 120.570 0.136 0.000 2.353 126 I HA -0.263 3.907 4.170 0.000 0.000 0.248 126 I C 2.435 178.552 176.117 -0.001 0.000 1.119 126 I CA 0.939 62.295 61.300 0.094 0.000 1.417 126 I CB -0.268 37.877 38.000 0.240 0.000 1.078 126 I HN 0.212 nan 8.210 nan 0.000 0.421 127 Q N 0.526 120.371 119.800 0.075 0.000 2.124 127 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 127 Q C 1.939 177.934 176.000 -0.008 0.000 0.977 127 Q CA 1.940 57.770 55.803 0.045 0.000 0.850 127 Q CB -0.333 28.454 28.738 0.081 0.000 0.901 127 Q HN 0.474 nan 8.270 nan 0.000 0.429 128 N N 0.499 119.191 118.700 -0.013 0.000 2.166 128 N HA -0.152 4.588 4.740 0.000 0.000 0.186 128 N C 1.561 177.015 175.510 -0.093 0.000 1.019 128 N CA 1.430 54.461 53.050 -0.032 0.000 0.856 128 N CB -0.106 38.376 38.487 -0.008 0.000 0.993 128 N HN 0.226 nan 8.380 nan 0.000 0.426 129 A N -0.108 122.588 122.820 -0.208 0.000 1.930 129 A HA 0.174 4.495 4.320 0.000 0.000 0.217 129 A C 2.246 179.704 177.584 -0.210 0.000 1.175 129 A CA 1.580 53.415 52.037 -0.337 0.000 0.627 129 A CB -0.948 17.482 19.000 -0.950 0.000 0.815 129 A HN 0.449 nan 8.150 nan 0.000 0.443 130 A N -1.990 120.741 122.820 -0.148 0.000 2.021 130 A HA 0.382 4.703 4.320 0.000 0.000 0.216 130 A C 2.020 179.577 177.584 -0.045 0.000 1.163 130 A CA 1.425 53.418 52.037 -0.073 0.000 0.676 130 A CB -0.801 18.179 19.000 -0.034 0.000 0.818 130 A HN 1.854 nan 8.150 nan 0.000 0.453 131 G N -2.073 106.703 108.800 -0.041 0.000 2.159 131 G HA2 -0.074 3.886 3.960 0.000 0.000 0.256 131 G HA3 -0.074 3.886 3.960 0.000 0.000 0.256 131 G C 0.185 175.076 174.900 -0.014 0.000 0.977 131 G CA 0.586 45.672 45.100 -0.023 0.000 0.652 131 G HN 1.604 nan 8.290 nan 0.000 0.531 132 V N 0.244 120.152 119.914 -0.011 0.000 3.147 132 V HA 0.869 4.990 4.120 0.000 0.000 0.306 132 V C 0.495 176.588 176.094 -0.003 0.000 1.209 132 V CA 0.561 62.856 62.300 -0.008 0.000 1.023 132 V CB 2.243 34.060 31.823 -0.010 0.000 1.059 132 V HN 1.109 nan 8.190 nan 0.000 0.435 133 T N 1.955 116.503 114.554 -0.010 0.000 2.902 133 T HA 0.447 4.797 4.350 0.000 0.000 0.280 133 T C 1.113 175.791 174.700 -0.037 0.000 0.992 133 T CA -0.252 61.837 62.100 -0.018 0.000 1.015 133 T CB 1.112 69.961 68.868 -0.031 0.000 1.044 133 T HN 0.727 nan 8.240 nan 0.000 0.520 134 R N 0.440 120.897 120.500 -0.072 0.000 2.113 134 R HA -0.202 4.139 4.340 0.000 0.000 0.244 134 R C 2.681 178.929 176.300 -0.088 0.000 1.142 134 R CA 2.132 58.166 56.100 -0.110 0.000 0.953 134 R CB -0.523 29.634 30.300 -0.238 0.000 0.860 134 R HN 0.691 nan 8.270 nan 0.000 0.438 135 Q N 0.461 120.208 119.800 -0.089 0.000 2.077 135 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 135 Q C 2.094 178.063 176.000 -0.051 0.000 0.989 135 Q CA 1.866 57.626 55.803 -0.071 0.000 0.853 135 Q CB -0.075 28.621 28.738 -0.070 0.000 0.907 135 Q HN 0.434 nan 8.270 nan 0.000 0.418 136 Q N -0.703 119.072 119.800 -0.042 0.000 2.172 136 Q HA 0.024 4.364 4.340 0.000 0.000 0.200 136 Q C 1.980 177.962 176.000 -0.029 0.000 0.964 136 Q CA 1.047 56.830 55.803 -0.032 0.000 0.855 136 Q CB -0.086 28.637 28.738 -0.026 0.000 0.918 136 Q HN 0.418 nan 8.270 nan 0.000 0.444 137 A N 0.790 123.593 122.820 -0.029 0.000 1.968 137 A HA 0.264 4.584 4.320 0.000 0.000 0.217 137 A C 1.199 178.767 177.584 -0.025 0.000 1.169 137 A CA 1.025 53.049 52.037 -0.022 0.000 0.638 137 A CB -0.743 18.248 19.000 -0.014 0.000 0.812 137 A HN 0.414 nan 8.150 nan 0.000 0.446 138 G N -2.111 106.670 108.800 -0.032 0.000 2.828 138 G HA2 -0.041 3.919 3.960 0.000 0.000 0.463 138 G HA3 -0.041 3.919 3.960 0.000 0.000 0.463 138 G C -0.624 174.259 174.900 -0.028 0.000 1.394 138 G CA -0.136 44.945 45.100 -0.032 0.000 0.862 138 G HN 0.841 nan 8.290 nan 0.000 0.540 139 L N 0.006 121.211 121.223 -0.029 0.000 2.359 139 L HA 0.896 5.237 4.340 0.000 0.000 0.256 139 L C 0.643 177.482 176.870 -0.052 0.000 1.026 139 L CA -0.247 54.578 54.840 -0.026 0.000 0.828 139 L CB 2.405 44.465 42.059 0.002 0.000 1.406 139 L HN 2.316 nan 8.230 nan 0.000 0.413 140 G N 0.220 108.972 108.800 -0.080 0.000 2.321 140 G HA2 0.135 4.095 3.960 0.000 0.000 0.339 140 G HA3 0.135 4.095 3.960 0.000 0.000 0.339 140 G C -0.093 174.684 174.900 -0.205 0.000 1.518 140 G CA -0.855 44.155 45.100 -0.149 0.000 0.994 140 G HN 0.304 nan 8.290 nan 0.000 0.668 141 I N 0.411 120.791 120.570 -0.318 0.000 2.179 141 I HA -0.117 4.053 4.170 0.000 0.000 0.242 141 I C 2.711 178.705 176.117 -0.206 0.000 1.088 141 I CA 1.682 62.803 61.300 -0.298 0.000 1.357 141 I CB -0.804 36.971 38.000 -0.374 0.000 1.051 141 I HN 0.660 nan 8.210 nan 0.000 0.409 142 K N 0.684 120.948 120.400 -0.226 0.000 2.148 142 K HA -0.138 4.182 4.320 0.000 0.000 0.204 142 K C 2.097 178.636 176.600 -0.102 0.000 1.050 142 K CA 0.943 57.138 56.287 -0.154 0.000 0.942 142 K CB -0.069 32.333 32.500 -0.164 0.000 0.724 142 K HN 0.320 nan 8.250 nan 0.000 0.446 143 K N 0.854 121.194 120.400 -0.100 0.000 2.026 143 K HA -0.152 4.168 4.320 0.000 0.000 0.208 143 K C 2.173 178.757 176.600 -0.027 0.000 1.048 143 K CA 1.001 57.252 56.287 -0.059 0.000 0.929 143 K CB -0.273 32.193 32.500 -0.057 0.000 0.713 143 K HN 0.020 nan 8.250 nan 0.000 0.439 144 L N 1.348 122.552 121.223 -0.033 0.000 1.989 144 L HA -0.189 4.151 4.340 0.000 0.000 0.211 144 L C 2.257 179.163 176.870 0.059 0.000 1.071 144 L CA 2.076 56.931 54.840 0.026 0.000 0.749 144 L CB -0.811 41.247 42.059 -0.001 0.000 0.890 144 L HN 0.149 nan 8.230 nan 0.000 0.431 145 A N -0.746 122.071 122.820 -0.004 0.000 1.908 145 A HA -0.287 4.033 4.320 0.000 0.000 0.218 145 A C 2.260 179.834 177.584 -0.017 0.000 1.181 145 A CA 1.932 53.961 52.037 -0.014 0.000 0.627 145 A CB -0.838 18.133 19.000 -0.047 0.000 0.818 145 A HN 0.611 nan 8.150 nan 0.000 0.445 146 E N 0.840 121.026 120.200 -0.022 0.000 2.077 146 E HA -0.156 4.194 4.350 0.000 0.000 0.193 146 E C 2.183 178.777 176.600 -0.011 0.000 0.989 146 E CA 2.034 58.419 56.400 -0.025 0.000 0.800 146 E CB -0.432 29.250 29.700 -0.029 0.000 0.746 146 E HN 0.657 nan 8.360 nan 0.000 0.452 147 S N -0.279 115.439 115.700 0.030 0.000 2.399 147 S HA -0.190 4.280 4.470 0.000 0.000 0.231 147 S C 2.169 176.787 174.600 0.029 0.000 1.022 147 S CA 1.306 59.547 58.200 0.069 0.000 0.983 147 S CB -0.422 62.866 63.200 0.146 0.000 0.803 147 S HN 0.394 nan 8.310 nan 0.000 0.480 148 M N 2.462 122.061 119.600 -0.002 0.000 2.319 148 M HA -0.078 4.402 4.480 0.000 0.000 0.265 148 M C 2.247 178.396 176.300 -0.253 0.000 1.068 148 M CA 1.686 56.810 55.300 -0.294 0.000 1.118 148 M CB -0.653 31.830 32.600 -0.195 0.000 1.395 148 M HN 0.678 nan 8.290 nan 0.000 0.435 149 T N -1.712 112.764 114.554 -0.130 0.000 2.897 149 T HA -0.145 4.205 4.350 0.000 0.000 0.271 149 T C 1.385 176.016 174.700 -0.115 0.000 1.084 149 T CA 1.152 63.187 62.100 -0.109 0.000 1.123 149 T CB -0.440 68.385 68.868 -0.070 0.000 0.865 149 T HN 0.473 nan 8.240 nan 0.000 0.496 150 K N 1.023 121.349 120.400 -0.122 0.000 2.404 150 K HA 0.246 4.566 4.320 0.000 0.000 0.194 150 K C 1.744 178.264 176.600 -0.133 0.000 1.023 150 K CA 0.584 56.811 56.287 -0.101 0.000 1.094 150 K CB 0.533 32.995 32.500 -0.063 0.000 0.841 150 K HN 0.534 nan 8.250 nan 0.000 0.523 151 V N -3.080 116.704 119.914 -0.216 0.000 3.548 151 V HA 0.203 4.323 4.120 0.000 0.000 0.279 151 V C 0.104 176.109 176.094 -0.147 0.000 1.446 151 V CA -0.400 61.783 62.300 -0.196 0.000 1.023 151 V CB 0.040 31.663 31.823 -0.334 0.000 0.820 151 V HN 0.035 nan 8.190 nan 0.000 0.438 152 N N 2.544 121.140 118.700 -0.173 0.000 2.602 152 N HA 0.426 5.166 4.740 0.000 0.000 0.238 152 N C 1.087 176.528 175.510 -0.114 0.000 1.084 152 N CA 0.934 53.901 53.050 -0.138 0.000 0.952 152 N CB 0.163 38.562 38.487 -0.146 0.000 1.244 152 N HN 0.831 nan 8.380 nan 0.000 0.512 153 G N 1.661 110.389 108.800 -0.120 0.000 2.176 153 G HA2 -0.197 3.764 3.960 0.000 0.000 0.252 153 G HA3 -0.197 3.764 3.960 0.000 0.000 0.252 153 G C -0.082 174.762 174.900 -0.094 0.000 1.024 153 G CA 0.675 45.697 45.100 -0.130 0.000 0.755 153 G HN 0.956 nan 8.290 nan 0.000 0.507 154 V N -4.047 115.821 119.914 -0.077 0.000 3.160 154 V HA 0.976 5.096 4.120 0.000 0.000 0.310 154 V C 0.606 176.676 176.094 -0.041 0.000 1.181 154 V CA -0.788 61.477 62.300 -0.059 0.000 1.047 154 V CB 1.440 33.227 31.823 -0.060 0.000 1.068 154 V HN 1.864 nan 8.190 nan 0.000 0.441 155 A N 1.558 124.360 122.820 -0.031 0.000 2.511 155 A HA 0.423 4.744 4.320 0.000 0.000 0.242 155 A C 0.562 178.137 177.584 -0.016 0.000 1.069 155 A CA 0.003 52.030 52.037 -0.016 0.000 0.763 155 A CB -0.144 18.848 19.000 -0.013 0.000 1.001 155 A HN 1.061 nan 8.150 nan 0.000 0.498 156 R N 2.073 122.572 120.500 -0.003 0.000 2.449 156 R HA 0.361 4.702 4.340 0.000 0.000 0.296 156 R C -1.299 174.990 176.300 -0.017 0.000 1.047 156 R CA 0.044 56.129 56.100 -0.025 0.000 1.018 156 R CB 0.198 30.477 30.300 -0.035 0.000 0.962 156 R HN 0.431 nan 8.270 nan 0.000 0.428 157 V N 5.280 125.180 119.914 -0.024 0.000 2.407 157 V HA 0.067 4.187 4.120 0.000 0.000 0.291 157 V C 1.101 177.192 176.094 -0.004 0.000 1.018 157 V CA -0.543 61.751 62.300 -0.011 0.000 0.842 157 V CB 1.328 33.142 31.823 -0.015 0.000 0.996 157 V HN 0.981 nan 8.190 nan 0.000 0.426 158 E N 4.297 124.506 120.200 0.015 0.000 2.058 158 E HA -0.271 4.079 4.350 0.000 0.000 0.194 158 E C 2.000 178.607 176.600 0.012 0.000 0.997 158 E CA 2.004 58.429 56.400 0.043 0.000 0.801 158 E CB 0.171 29.913 29.700 0.070 0.000 0.746 158 E HN 0.682 nan 8.360 nan 0.000 0.450 159 K N 0.171 120.564 120.400 -0.011 0.000 2.103 159 K HA -0.197 4.124 4.320 0.000 0.000 0.207 159 K C 1.517 178.109 176.600 -0.013 0.000 1.048 159 K CA 1.935 58.205 56.287 -0.028 0.000 0.930 159 K CB 0.028 32.514 32.500 -0.024 0.000 0.716 159 K HN 0.097 nan 8.250 nan 0.000 0.444 160 D N 0.478 120.875 120.400 -0.005 0.000 2.123 160 D HA -0.173 4.467 4.640 0.000 0.000 0.200 160 D C 1.782 178.095 176.300 0.023 0.000 0.976 160 D CA 1.031 55.031 54.000 0.001 0.000 0.831 160 D CB -0.155 40.635 40.800 -0.017 0.000 0.974 160 D HN 0.452 nan 8.370 nan 0.000 0.469 161 E N 0.834 121.043 120.200 0.015 0.000 2.077 161 E HA -0.177 4.173 4.350 0.000 0.000 0.193 161 E C 1.931 178.591 176.600 0.101 0.000 0.989 161 E CA 1.153 57.570 56.400 0.028 0.000 0.800 161 E CB -0.000 29.706 29.700 0.011 0.000 0.746 161 E HN 0.143 nan 8.360 nan 0.000 0.452 162 A N 1.141 124.014 122.820 0.089 0.000 1.933 162 A HA -0.142 4.179 4.320 0.000 0.000 0.218 162 A C 2.144 179.765 177.584 0.063 0.000 1.175 162 A CA 1.238 53.319 52.037 0.073 0.000 0.628 162 A CB -0.591 18.312 19.000 -0.162 0.000 0.814 162 A HN 0.396 nan 8.150 nan 0.000 0.444 163 L N -1.340 119.911 121.223 0.047 0.000 2.056 163 L HA -0.069 4.271 4.340 0.000 0.000 0.207 163 L C 2.176 179.089 176.870 0.070 0.000 1.078 163 L CA 2.244 57.113 54.840 0.048 0.000 0.749 163 L CB -0.793 41.287 42.059 0.035 0.000 0.901 163 L HN 0.451 nan 8.230 nan 0.000 0.433 164 F N -0.214 119.706 119.950 -0.051 0.000 2.095 164 F HA -0.228 4.300 4.527 0.000 0.000 0.298 164 F C 1.974 177.749 175.800 -0.041 0.000 1.104 164 F CA 1.929 59.882 58.000 -0.077 0.000 1.232 164 F CB -0.494 38.407 39.000 -0.165 0.000 0.987 164 F HN 0.071 nan 8.300 nan 0.000 0.475 165 L N -0.451 120.612 121.223 -0.267 0.000 2.056 165 L HA -0.179 4.161 4.340 0.000 0.000 0.207 165 L C 2.459 179.301 176.870 -0.048 0.000 1.078 165 L CA 0.859 55.545 54.840 -0.257 0.000 0.749 165 L CB -0.852 41.259 42.059 0.085 0.000 0.901 165 L HN 0.281 nan 8.230 nan 0.000 0.433 166 L N 0.166 121.420 121.223 0.053 0.000 2.012 166 L HA -0.236 4.105 4.340 0.000 0.000 0.210 166 L C 2.285 179.202 176.870 0.079 0.000 1.073 166 L CA 1.897 56.816 54.840 0.132 0.000 0.748 166 L CB -0.295 41.829 42.059 0.107 0.000 0.891 166 L HN 0.100 nan 8.230 nan 0.000 0.431 167 I N -2.311 118.249 120.570 -0.017 0.000 2.233 167 I HA -0.214 3.956 4.170 0.000 0.000 0.243 167 I C 2.446 178.530 176.117 -0.056 0.000 1.093 167 I CA 0.999 62.282 61.300 -0.027 0.000 1.380 167 I CB -0.380 37.603 38.000 -0.028 0.000 1.067 167 I HN 0.093 nan 8.210 nan 0.000 0.413 168 V N 1.314 121.097 119.914 -0.218 0.000 2.407 168 V HA -0.194 3.927 4.120 0.000 0.000 0.248 168 V C 2.523 178.601 176.094 -0.025 0.000 1.055 168 V CA 2.072 64.248 62.300 -0.207 0.000 1.049 168 V CB -0.013 31.461 31.823 -0.581 0.000 0.662 168 V HN 0.432 nan 8.190 nan 0.000 0.455 169 V N -1.818 118.114 119.914 0.029 0.000 2.759 169 V HA -0.243 3.877 4.120 0.000 0.000 0.256 169 V C 2.052 178.241 176.094 0.158 0.000 1.080 169 V CA 2.086 64.466 62.300 0.134 0.000 1.101 169 V CB -0.834 31.109 31.823 0.201 0.000 0.698 169 V HN 0.648 nan 8.190 nan 0.000 0.477 170 Q N -0.744 119.152 119.800 0.160 0.000 2.165 170 Q HA 0.107 4.447 4.340 0.000 0.000 0.197 170 Q C 2.311 178.397 176.000 0.144 0.000 0.952 170 Q CA 1.265 57.160 55.803 0.152 0.000 0.848 170 Q CB -0.205 28.602 28.738 0.116 0.000 0.931 170 Q HN 0.466 nan 8.270 nan 0.000 0.470 171 M N 0.074 119.757 119.600 0.138 0.000 2.279 171 M HA -0.094 4.386 4.480 0.000 0.000 0.264 171 M C 1.926 178.419 176.300 0.322 0.000 1.062 171 M CA 1.143 56.573 55.300 0.216 0.000 1.099 171 M CB -0.312 32.364 32.600 0.126 0.000 1.394 171 M HN 0.086 nan 8.290 nan 0.000 0.426 172 V N -1.241 118.816 119.914 0.238 0.000 2.635 172 V HA 0.136 4.257 4.120 0.000 0.000 0.233 172 V C 2.467 178.611 176.094 0.084 0.000 1.097 172 V CA 1.503 63.961 62.300 0.264 0.000 1.134 172 V CB -1.162 30.837 31.823 0.293 0.000 0.841 172 V HN 0.400 nan 8.190 nan 0.000 0.496 173 G N -0.114 108.704 108.800 0.030 0.000 2.414 173 G HA2 -0.160 3.800 3.960 0.000 0.000 0.215 173 G HA3 -0.160 3.800 3.960 0.000 0.000 0.215 173 G C 1.390 176.176 174.900 -0.191 0.000 1.188 173 G CA 0.665 45.690 45.100 -0.126 0.000 0.783 173 G HN 0.462 nan 8.290 nan 0.000 0.537 174 E N 1.009 121.176 120.200 -0.055 0.000 2.106 174 E HA -0.056 4.294 4.350 0.000 0.000 0.192 174 E C 2.867 179.501 176.600 0.056 0.000 0.984 174 E CA 0.999 57.405 56.400 0.009 0.000 0.806 174 E CB -0.433 29.355 29.700 0.148 0.000 0.750 174 E HN 0.374 nan 8.360 nan 0.000 0.458 175 A N 1.470 124.333 122.820 0.072 0.000 1.969 175 A HA 0.021 4.341 4.320 0.000 0.000 0.218 175 A C 2.399 179.948 177.584 -0.058 0.000 1.169 175 A CA 1.552 53.637 52.037 0.080 0.000 0.635 175 A CB -0.364 18.741 19.000 0.174 0.000 0.810 175 A HN 0.250 nan 8.150 nan 0.000 0.445 176 A N 0.110 122.843 122.820 -0.144 0.000 1.898 176 A HA -0.142 4.178 4.320 0.000 0.000 0.216 176 A C 2.245 179.645 177.584 -0.308 0.000 1.181 176 A CA 1.446 53.340 52.037 -0.239 0.000 0.620 176 A CB -0.411 18.428 19.000 -0.268 0.000 0.819 176 A HN 0.548 nan 8.150 nan 0.000 0.442 177 R N -2.000 118.220 120.500 -0.467 0.000 2.075 177 R HA 0.029 4.369 4.340 0.000 0.000 0.232 177 R C -0.555 175.267 176.300 -0.796 0.000 1.126 177 R CA 0.781 56.374 56.100 -0.846 0.000 0.963 177 R CB -0.125 29.243 30.300 -1.553 0.000 0.858 177 R HN 0.491 nan 8.270 nan 0.000 0.435 178 F N 0.274 120.131 119.950 -0.155 0.000 2.496 178 F HA 0.316 4.843 4.527 0.000 0.000 0.341 178 F C 0.848 176.661 175.800 0.021 0.000 1.134 178 F CA -0.851 57.136 58.000 -0.021 0.000 0.968 178 F CB 1.744 40.775 39.000 0.051 0.000 1.205 178 F HN -0.329 nan 8.300 nan 0.000 0.436 179 K N 1.685 122.181 120.400 0.160 0.000 2.286 179 K HA -0.248 4.072 4.320 0.000 0.000 0.203 179 K C 1.569 178.284 176.600 0.192 0.000 1.045 179 K CA 1.398 57.756 56.287 0.119 0.000 0.935 179 K CB -0.119 32.416 32.500 0.058 0.000 0.737 179 K HN 0.680 nan 8.250 nan 0.000 0.460 180 Y N 1.406 121.812 120.300 0.176 0.000 2.151 180 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 180 Y C 1.812 177.776 175.900 0.108 0.000 1.166 180 Y CA 1.583 59.770 58.100 0.146 0.000 1.163 180 Y CB -0.006 38.553 38.460 0.166 0.000 0.974 180 Y HN -0.024 nan 8.280 nan 0.000 0.511 181 I N -0.325 120.426 120.570 0.301 0.000 2.233 181 I HA -0.236 3.934 4.170 0.000 0.000 0.243 181 I C 2.456 178.672 176.117 0.165 0.000 1.093 181 I CA 1.545 62.968 61.300 0.205 0.000 1.380 181 I CB -0.567 37.569 38.000 0.225 0.000 1.067 181 I HN 0.252 nan 8.210 nan 0.000 0.413 182 E N 1.574 121.870 120.200 0.160 0.000 2.086 182 E HA -0.295 4.055 4.350 0.000 0.000 0.200 182 E C 1.875 178.562 176.600 0.145 0.000 1.012 182 E CA 1.882 58.376 56.400 0.156 0.000 0.812 182 E CB 0.009 29.707 29.700 -0.003 0.000 0.743 182 E HN 0.419 nan 8.360 nan 0.000 0.453 183 N N 0.441 119.172 118.700 0.052 0.000 2.188 183 N HA -0.138 4.602 4.740 0.000 0.000 0.184 183 N C 1.853 177.354 175.510 -0.015 0.000 1.018 183 N CA 0.661 53.712 53.050 0.001 0.000 0.858 183 N CB -0.384 38.071 38.487 -0.054 0.000 0.989 183 N HN 0.190 nan 8.380 nan 0.000 0.426 184 L N 0.875 122.067 121.223 -0.053 0.000 2.042 184 L HA -0.097 4.243 4.340 0.000 0.000 0.210 184 L C 1.993 178.888 176.870 0.043 0.000 1.076 184 L CA 1.205 56.014 54.840 -0.052 0.000 0.749 184 L CB -0.431 41.584 42.059 -0.074 0.000 0.893 184 L HN -0.103 nan 8.230 nan 0.000 0.432 185 V N -0.461 119.524 119.914 0.119 0.000 2.295 185 V HA -0.297 3.823 4.120 0.000 0.000 0.246 185 V C 2.470 178.735 176.094 0.285 0.000 1.049 185 V CA 1.977 64.386 62.300 0.182 0.000 1.024 185 V CB -0.543 31.427 31.823 0.245 0.000 0.648 185 V HN 0.424 nan 8.190 nan 0.000 0.447 186 L N 0.242 121.611 121.223 0.243 0.000 2.141 186 L HA -0.118 4.222 4.340 0.000 0.000 0.209 186 L C 2.082 179.018 176.870 0.109 0.000 1.094 186 L CA 1.244 56.172 54.840 0.147 0.000 0.763 186 L CB -0.632 41.446 42.059 0.032 0.000 0.908 186 L HN 0.394 nan 8.230 nan 0.000 0.437 187 N N -0.018 118.728 118.700 0.077 0.000 2.467 187 N HA -0.035 4.705 4.740 0.000 0.000 0.184 187 N C 0.375 175.922 175.510 0.062 0.000 1.106 187 N CA 0.543 53.619 53.050 0.043 0.000 0.892 187 N CB 0.097 38.581 38.487 -0.005 0.000 0.969 187 N HN 0.379 nan 8.380 nan 0.000 0.454 188 N N -0.236 118.523 118.700 0.100 0.000 2.571 188 N HA 0.083 4.823 4.740 0.000 0.000 0.298 188 N C -0.045 175.525 175.510 0.102 0.000 1.671 188 N CA -0.152 52.941 53.050 0.071 0.000 0.900 188 N CB 0.214 38.716 38.487 0.024 0.000 1.365 188 N HN 0.044 nan 8.380 nan 0.000 0.493 189 F N 1.464 121.404 119.950 -0.016 0.000 2.270 189 F HA 0.099 4.626 4.527 0.000 0.000 0.295 189 F C 1.185 176.972 175.800 -0.022 0.000 1.087 189 F CA 0.999 58.988 58.000 -0.019 0.000 1.365 189 F CB 0.602 39.600 39.000 -0.002 0.000 1.056 189 F HN -0.060 nan 8.300 nan 0.000 0.506 190 D N -0.319 120.145 120.400 0.107 0.000 2.363 190 D HA 0.070 4.710 4.640 0.000 0.000 0.214 190 D C 0.750 177.037 176.300 -0.022 0.000 1.093 190 D CA 0.420 54.444 54.000 0.040 0.000 0.837 190 D CB -0.276 40.585 40.800 0.101 0.000 0.948 190 D HN 0.229 nan 8.370 nan 0.000 0.507 191 T N -3.106 111.422 114.554 -0.042 0.000 2.912 191 T HA 0.595 4.945 4.350 0.000 0.000 0.280 191 T C 1.413 176.070 174.700 -0.072 0.000 0.989 191 T CA -0.460 61.614 62.100 -0.044 0.000 0.995 191 T CB 2.237 71.087 68.868 -0.030 0.000 1.077 191 T HN -0.127 nan 8.240 nan 0.000 0.531 192 A N 0.659 123.445 122.820 -0.057 0.000 1.929 192 A HA 0.054 4.374 4.320 0.000 0.000 0.216 192 A C 2.305 179.849 177.584 -0.066 0.000 1.176 192 A CA 0.712 52.711 52.037 -0.063 0.000 0.628 192 A CB -0.561 18.411 19.000 -0.047 0.000 0.816 192 A HN 0.755 nan 8.150 nan 0.000 0.444 193 K N -0.746 119.621 120.400 -0.055 0.000 2.243 193 K HA 0.053 4.373 4.320 0.000 0.000 0.201 193 K C 0.503 177.068 176.600 -0.058 0.000 1.051 193 K CA 0.826 57.083 56.287 -0.050 0.000 0.970 193 K CB -0.112 32.365 32.500 -0.038 0.000 0.755 193 K HN 0.676 nan 8.250 nan 0.000 0.465 194 E N -0.651 119.510 120.200 -0.065 0.000 3.229 194 E HA -0.259 4.091 4.350 0.000 0.000 0.354 194 E C -0.395 176.179 176.600 -0.043 0.000 1.487 194 E CA 1.497 57.857 56.400 -0.067 0.000 1.617 194 E CB -0.837 28.799 29.700 -0.106 0.000 1.768 194 E HN -0.063 nan 8.360 nan 0.000 0.497 195 V N 1.929 121.819 119.914 -0.041 0.000 2.348 195 V HA 0.383 4.504 4.120 0.000 0.000 0.270 195 V C -0.035 176.039 176.094 -0.033 0.000 1.037 195 V CA 0.292 62.574 62.300 -0.029 0.000 0.872 195 V CB 0.747 32.559 31.823 -0.018 0.000 1.002 195 V HN 0.450 nan 8.190 nan 0.000 0.464 196 E N 6.688 126.868 120.200 -0.033 0.000 2.506 196 E HA 0.405 4.755 4.350 0.000 0.000 0.308 196 E C -2.804 173.776 176.600 -0.033 0.000 0.931 196 E CA -1.090 55.290 56.400 -0.034 0.000 0.800 196 E CB 2.544 32.224 29.700 -0.034 0.000 1.292 196 E HN 0.570 nan 8.360 nan 0.000 0.401 197 P HA 0.169 nan 4.420 nan 0.000 0.274 197 P C -0.204 177.072 177.300 -0.040 0.000 1.256 197 P CA -0.556 62.521 63.100 -0.038 0.000 0.795 197 P CB 0.621 32.297 31.700 -0.041 0.000 1.038 198 V N 2.582 122.470 119.914 -0.045 0.000 2.540 198 V HA 0.042 4.162 4.120 0.000 0.000 0.297 198 V C -1.791 174.273 176.094 -0.050 0.000 1.024 198 V CA -0.749 61.524 62.300 -0.044 0.000 1.105 198 V CB -0.406 31.382 31.823 -0.058 0.000 0.938 198 V HN 0.614 nan 8.190 nan 0.000 0.482 199 P HA 0.127 nan 4.420 nan 0.000 0.269 199 P C 0.421 177.681 177.300 -0.067 0.000 1.215 199 P CA -0.244 62.827 63.100 -0.048 0.000 0.780 199 P CB 0.606 32.289 31.700 -0.029 0.000 0.898 200 D N 1.214 121.561 120.400 -0.088 0.000 2.123 200 D HA -0.152 4.489 4.640 0.000 0.000 0.196 200 D C 1.816 178.044 176.300 -0.120 0.000 0.992 200 D CA 1.467 55.405 54.000 -0.103 0.000 0.833 200 D CB -0.194 40.545 40.800 -0.100 0.000 0.954 200 D HN 0.380 nan 8.370 nan 0.000 0.455 201 R N 0.155 120.553 120.500 -0.170 0.000 2.120 201 R HA -0.056 4.284 4.340 0.000 0.000 0.234 201 R C 2.321 178.517 176.300 -0.175 0.000 1.123 201 R CA 0.433 56.382 56.100 -0.252 0.000 0.975 201 R CB -0.201 29.703 30.300 -0.659 0.000 0.866 201 R HN 0.098 nan 8.270 nan 0.000 0.446 202 V N 1.347 121.220 119.914 -0.069 0.000 2.295 202 V HA -0.244 3.876 4.120 0.000 0.000 0.246 202 V C 2.255 178.271 176.094 -0.130 0.000 1.049 202 V CA 1.478 63.743 62.300 -0.058 0.000 1.024 202 V CB -0.347 31.492 31.823 0.026 0.000 0.648 202 V HN 0.250 nan 8.190 nan 0.000 0.447 203 I N -0.257 120.239 120.570 -0.124 0.000 2.264 203 I HA -0.239 3.931 4.170 0.000 0.000 0.248 203 I C 2.358 178.398 176.117 -0.129 0.000 1.111 203 I CA 1.918 63.126 61.300 -0.154 0.000 1.382 203 I CB -0.974 36.924 38.000 -0.170 0.000 1.060 203 I HN 0.281 nan 8.210 nan 0.000 0.418 204 I N 0.462 120.973 120.570 -0.098 0.000 2.179 204 I HA -0.295 3.875 4.170 0.000 0.000 0.242 204 I C 2.599 178.679 176.117 -0.061 0.000 1.088 204 I CA 1.237 62.511 61.300 -0.043 0.000 1.357 204 I CB -0.262 37.760 38.000 0.038 0.000 1.051 204 I HN 0.146 nan 8.210 nan 0.000 0.409 205 L N 0.312 121.428 121.223 -0.178 0.000 2.083 205 L HA -0.221 4.119 4.340 0.000 0.000 0.209 205 L C 2.362 179.056 176.870 -0.293 0.000 1.083 205 L CA 1.458 56.042 54.840 -0.427 0.000 0.752 205 L CB -0.611 40.859 42.059 -0.981 0.000 0.899 205 L HN 0.283 nan 8.230 nan 0.000 0.433 206 E N -0.363 119.749 120.200 -0.148 0.000 2.265 206 E HA -0.202 4.148 4.350 0.000 0.000 0.196 206 E C 1.547 178.305 176.600 0.263 0.000 0.996 206 E CA 0.629 57.100 56.400 0.120 0.000 0.832 206 E CB -0.145 29.606 29.700 0.085 0.000 0.756 206 E HN 0.460 nan 8.360 nan 0.000 0.491 207 N N 0.296 119.101 118.700 0.175 0.000 2.336 207 N HA -0.002 4.738 4.740 0.000 0.000 0.189 207 N C 0.446 176.099 175.510 0.237 0.000 1.113 207 N CA 0.171 53.356 53.050 0.225 0.000 0.858 207 N CB 0.368 38.946 38.487 0.152 0.000 0.970 207 N HN 0.059 nan 8.380 nan 0.000 0.471 208 N N -0.474 118.390 118.700 0.273 0.000 2.232 208 N HA -0.004 4.736 4.740 0.000 0.000 0.240 208 N C 0.422 176.191 175.510 0.433 0.000 1.307 208 N CA -0.309 52.897 53.050 0.261 0.000 0.859 208 N CB 0.042 38.608 38.487 0.132 0.000 1.260 208 N HN 0.272 nan 8.380 nan 0.000 0.501 209 W N 2.178 123.701 121.300 0.370 0.000 2.355 209 W HA 0.017 4.677 4.660 0.000 0.000 0.309 209 W C 2.027 178.678 176.519 0.221 0.000 1.206 209 W CA 2.016 59.577 57.345 0.360 0.000 1.284 209 W CB -0.645 28.974 29.460 0.265 0.000 1.145 209 W HN 0.061 nan 8.180 nan 0.000 0.502 210 G N 0.605 109.515 108.800 0.183 0.000 2.402 210 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 210 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 210 G C 1.643 176.524 174.900 -0.032 0.000 1.162 210 G CA 1.013 46.081 45.100 -0.054 0.000 0.777 210 G HN 0.361 nan 8.290 nan 0.000 0.539 211 L N -0.089 121.155 121.223 0.036 0.000 2.042 211 L HA 0.019 4.359 4.340 0.000 0.000 0.210 211 L C 2.784 179.622 176.870 -0.053 0.000 1.076 211 L CA 1.075 55.902 54.840 -0.022 0.000 0.749 211 L CB -0.131 41.923 42.059 -0.008 0.000 0.893 211 L HN 0.203 nan 8.230 nan 0.000 0.432 212 L N -1.199 120.054 121.223 0.050 0.000 2.141 212 L HA -0.164 4.177 4.340 0.000 0.000 0.209 212 L C 2.552 179.506 176.870 0.140 0.000 1.094 212 L CA 1.046 55.945 54.840 0.099 0.000 0.763 212 L CB -0.357 41.893 42.059 0.318 0.000 0.908 212 L HN 0.211 nan 8.230 nan 0.000 0.437 213 S N -0.453 115.296 115.700 0.082 0.000 2.368 213 S HA -0.122 4.348 4.470 0.000 0.000 0.224 213 S C 2.027 176.439 174.600 -0.313 0.000 1.029 213 S CA 0.964 59.116 58.200 -0.080 0.000 0.988 213 S CB -0.176 62.962 63.200 -0.104 0.000 0.838 213 S HN 0.356 nan 8.310 nan 0.000 0.462 214 R N 1.301 121.658 120.500 -0.239 0.000 2.073 214 R HA -0.034 4.306 4.340 0.000 0.000 0.234 214 R C 2.588 178.733 176.300 -0.258 0.000 1.134 214 R CA 1.366 57.302 56.100 -0.272 0.000 0.952 214 R CB -0.552 29.639 30.300 -0.183 0.000 0.850 214 R HN 0.414 nan 8.270 nan 0.000 0.433 215 A N 1.136 123.841 122.820 -0.191 0.000 1.969 215 A HA -0.068 4.253 4.320 0.000 0.000 0.218 215 A C 2.339 179.961 177.584 0.063 0.000 1.169 215 A CA 1.562 53.521 52.037 -0.129 0.000 0.635 215 A CB -0.478 18.286 19.000 -0.394 0.000 0.810 215 A HN 0.403 nan 8.150 nan 0.000 0.445 216 A N -0.171 122.643 122.820 -0.011 0.000 1.930 216 A HA -0.133 4.187 4.320 0.000 0.000 0.217 216 A C 2.095 179.523 177.584 -0.261 0.000 1.175 216 A CA 1.838 53.823 52.037 -0.086 0.000 0.627 216 A CB -0.429 18.236 19.000 -0.559 0.000 0.815 216 A HN 0.528 nan 8.150 nan 0.000 0.443 217 K N -0.182 119.886 120.400 -0.554 0.000 2.211 217 K HA -0.138 4.182 4.320 0.000 0.000 0.204 217 K C 1.365 177.789 176.600 -0.292 0.000 1.047 217 K CA 1.765 57.643 56.287 -0.682 0.000 0.935 217 K CB -0.166 31.680 32.500 -1.090 0.000 0.728 217 K HN 0.626 nan 8.250 nan 0.000 0.452 218 T N -2.404 112.038 114.554 -0.188 0.000 3.145 218 T HA 0.414 4.765 4.350 0.000 0.000 0.255 218 T C 0.326 175.011 174.700 -0.025 0.000 1.039 218 T CA -0.285 61.759 62.100 -0.092 0.000 0.928 218 T CB 0.533 69.353 68.868 -0.080 0.000 1.029 218 T HN 0.179 nan 8.240 nan 0.000 0.554 219 A N 1.739 124.555 122.820 -0.007 0.000 2.366 219 A HA 0.571 4.892 4.320 0.000 0.000 0.249 219 A C -0.078 177.489 177.584 -0.029 0.000 1.084 219 A CA -0.713 51.324 52.037 0.001 0.000 0.794 219 A CB -0.041 18.927 19.000 -0.054 0.000 1.034 219 A HN 0.590 nan 8.150 nan 0.000 0.491 220 N N 1.002 119.679 118.700 -0.038 0.000 2.511 220 N HA 0.368 5.108 4.740 0.000 0.000 0.249 220 N C -0.974 174.509 175.510 -0.046 0.000 0.971 220 N CA -0.430 52.601 53.050 -0.032 0.000 0.938 220 N CB 0.565 39.039 38.487 -0.022 0.000 1.131 220 N HN 0.721 nan 8.380 nan 0.000 0.505 221 N N 1.994 120.672 118.700 -0.037 0.000 2.714 221 N HA -0.256 4.484 4.740 0.000 0.000 0.252 221 N C 0.853 176.321 175.510 -0.069 0.000 1.014 221 N CA 0.580 53.606 53.050 -0.040 0.000 0.735 221 N CB -0.773 37.695 38.487 -0.032 0.000 0.924 221 N HN 0.984 nan 8.380 nan 0.000 0.540 222 G N -2.678 106.063 108.800 -0.099 0.000 2.217 222 G HA2 -0.308 3.652 3.960 0.000 0.000 0.246 222 G HA3 -0.308 3.652 3.960 0.000 0.000 0.246 222 G C 0.090 174.794 174.900 -0.327 0.000 0.990 222 G CA 0.148 45.142 45.100 -0.175 0.000 0.627 222 G HN 0.430 nan 8.290 nan 0.000 0.522 223 V N 2.691 122.464 119.914 -0.235 0.000 2.364 223 V HA 0.594 4.714 4.120 0.000 0.000 0.272 223 V C 0.657 176.642 176.094 -0.181 0.000 1.036 223 V CA -0.972 61.189 62.300 -0.232 0.000 0.880 223 V CB 0.548 32.312 31.823 -0.098 0.000 0.991 223 V HN 0.213 nan 8.190 nan 0.000 0.460 224 F N 2.829 122.766 119.950 -0.022 0.000 2.602 224 F HA 0.073 4.600 4.527 0.000 0.000 0.367 224 F C 1.548 177.326 175.800 -0.036 0.000 1.126 224 F CA 0.165 58.143 58.000 -0.037 0.000 1.321 224 F CB 0.331 39.304 39.000 -0.044 0.000 1.094 224 F HN 0.524 nan 8.300 nan 0.000 0.594 225 Q N 1.113 121.008 119.800 0.159 0.000 2.061 225 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 225 Q C 0.039 176.074 176.000 0.059 0.000 0.984 225 Q CA 1.830 57.673 55.803 0.067 0.000 0.846 225 Q CB -0.128 28.627 28.738 0.029 0.000 0.902 225 Q HN 0.698 nan 8.270 nan 0.000 0.421 226 T N 2.047 116.638 114.554 0.063 0.000 2.824 226 T HA 0.497 4.848 4.350 0.000 0.000 0.282 226 T C -2.665 172.063 174.700 0.046 0.000 0.993 226 T CA -1.546 60.575 62.100 0.035 0.000 0.967 226 T CB 1.751 70.616 68.868 -0.005 0.000 0.960 226 T HN 0.007 nan 8.240 nan 0.000 0.441 227 P HA 0.171 nan 4.420 nan 0.000 0.265 227 P C -0.748 176.534 177.300 -0.030 0.000 1.187 227 P CA -0.145 62.989 63.100 0.057 0.000 0.766 227 P CB 0.426 32.154 31.700 0.046 0.000 0.820 228 L N 2.033 123.200 121.223 -0.093 0.000 2.334 228 L HA 0.485 4.825 4.340 0.000 0.000 0.275 228 L C -0.217 176.586 176.870 -0.113 0.000 1.036 228 L CA -1.077 53.657 54.840 -0.176 0.000 0.807 228 L CB 1.606 43.441 42.059 -0.373 0.000 1.231 228 L HN 0.035 nan 8.230 nan 0.000 0.438 229 V N 4.240 124.105 119.914 -0.082 0.000 2.304 229 V HA 0.317 4.438 4.120 0.000 0.000 0.278 229 V C 0.135 176.209 176.094 -0.033 0.000 1.018 229 V CA -0.381 61.898 62.300 -0.035 0.000 0.814 229 V CB 1.166 32.986 31.823 -0.005 0.000 1.021 229 V HN 0.494 nan 8.190 nan 0.000 0.440 230 L N 5.441 126.645 121.223 -0.032 0.000 2.331 230 L HA 0.663 5.003 4.340 0.000 0.000 0.278 230 L C 0.637 177.536 176.870 0.049 0.000 1.106 230 L CA 0.198 55.031 54.840 -0.011 0.000 0.824 230 L CB 1.330 43.366 42.059 -0.039 0.000 1.142 230 L HN 0.777 nan 8.230 nan 0.000 0.443 231 T N -0.683 113.894 114.554 0.038 0.000 2.841 231 T HA 0.630 4.980 4.350 0.000 0.000 0.296 231 T C -0.692 174.031 174.700 0.037 0.000 1.166 231 T CA -0.836 61.288 62.100 0.041 0.000 1.007 231 T CB 2.079 70.971 68.868 0.039 0.000 1.253 231 T HN 0.446 nan 8.240 nan 0.000 0.511 232 S N -0.343 115.363 115.700 0.009 0.000 2.536 232 S HA 0.400 4.871 4.470 0.000 0.000 0.271 232 S C 0.463 175.031 174.600 -0.054 0.000 1.134 232 S CA -0.679 57.507 58.200 -0.024 0.000 0.897 232 S CB 0.899 64.015 63.200 -0.140 0.000 1.094 232 S HN 1.007 nan 8.310 nan 0.000 0.473 233 Y N 2.830 123.149 120.300 0.032 0.000 2.298 233 Y HA 0.047 4.597 4.550 0.000 0.000 0.287 233 Y C 1.772 177.685 175.900 0.021 0.000 1.164 233 Y CA 1.558 59.674 58.100 0.026 0.000 1.229 233 Y CB -0.781 37.699 38.460 0.032 0.000 0.977 233 Y HN 0.607 nan 8.280 nan 0.000 0.538 234 A N 0.368 122.635 122.820 -0.921 0.000 2.169 234 A HA 0.307 4.627 4.320 0.000 0.000 0.212 234 A C 0.723 178.142 177.584 -0.275 0.000 1.153 234 A CA 0.765 52.412 52.037 -0.651 0.000 0.756 234 A CB -0.339 18.184 19.000 -0.794 0.000 0.813 234 A HN 0.260 nan 8.150 nan 0.000 0.471 235 V N 2.180 121.972 119.914 -0.202 0.000 2.405 235 V HA 0.210 4.331 4.120 0.000 0.000 0.253 235 V C -2.725 173.335 176.094 -0.056 0.000 0.963 235 V CA -1.574 60.661 62.300 -0.109 0.000 1.003 235 V CB 0.701 32.463 31.823 -0.102 0.000 1.251 235 V HN 0.264 nan 8.190 nan 0.000 0.520 236 P HA 0.253 nan 4.420 nan 0.000 0.271 236 P C 1.016 178.315 177.300 -0.002 0.000 1.216 236 P CA 1.246 64.347 63.100 0.001 0.000 0.776 236 P CB 1.368 33.080 31.700 0.019 0.000 0.881 237 G N 0.931 109.735 108.800 0.007 0.000 2.176 237 G HA2 -0.177 3.784 3.960 0.000 0.000 0.253 237 G HA3 -0.177 3.784 3.960 0.000 0.000 0.253 237 G C -0.145 174.757 174.900 0.004 0.000 0.979 237 G CA -0.012 45.092 45.100 0.006 0.000 0.641 237 G HN 0.565 nan 8.290 nan 0.000 0.530 238 V N 1.370 121.285 119.914 0.001 0.000 2.581 238 V HA 0.729 4.849 4.120 0.000 0.000 0.303 238 V C 0.170 176.279 176.094 0.025 0.000 1.041 238 V CA -0.134 62.167 62.300 0.002 0.000 0.907 238 V CB 1.763 33.574 31.823 -0.020 0.000 0.994 238 V HN 0.622 nan 8.190 nan 0.000 0.442 239 E N 2.830 123.058 120.200 0.048 0.000 2.392 239 E HA 0.504 4.854 4.350 0.000 0.000 0.269 239 E C -1.920 174.787 176.600 0.178 0.000 0.924 239 E CA -0.947 55.508 56.400 0.092 0.000 0.784 239 E CB 2.563 32.307 29.700 0.074 0.000 1.292 239 E HN 0.501 nan 8.360 nan 0.000 0.447 240 W N 2.769 124.051 121.300 -0.030 0.000 2.543 240 W HA 0.390 5.050 4.660 0.000 0.000 0.318 240 W C -1.089 175.423 176.519 -0.011 0.000 1.002 240 W CA -1.444 55.885 57.345 -0.027 0.000 1.302 240 W CB 1.020 30.446 29.460 -0.057 0.000 1.299 240 W HN 0.551 nan 8.180 nan 0.000 0.424 241 R N 4.363 125.028 120.500 0.275 0.000 2.267 241 R HA 0.446 4.786 4.340 0.000 0.000 0.319 241 R C -0.168 176.113 176.300 -0.031 0.000 1.067 241 R CA -0.358 55.787 56.100 0.076 0.000 0.936 241 R CB 1.016 31.377 30.300 0.102 0.000 1.006 241 R HN 0.288 nan 8.270 nan 0.000 0.452 242 V N -0.507 119.323 119.914 -0.140 0.000 2.876 242 V HA 0.529 4.650 4.120 0.000 0.000 0.312 242 V C 0.528 176.683 176.094 0.103 0.000 1.085 242 V CA -0.619 61.608 62.300 -0.122 0.000 0.945 242 V CB 2.030 33.632 31.823 -0.369 0.000 1.017 242 V HN 0.882 nan 8.190 nan 0.000 0.428 243 T N -1.143 113.501 114.554 0.149 0.000 2.958 243 T HA 0.307 4.657 4.350 0.000 0.000 0.256 243 T C 0.684 175.400 174.700 0.028 0.000 0.983 243 T CA 0.698 62.907 62.100 0.183 0.000 0.924 243 T CB 0.070 68.985 68.868 0.077 0.000 1.136 243 T HN 1.347 nan 8.240 nan 0.000 0.506 244 T N -0.966 113.526 114.554 -0.103 0.000 2.907 244 T HA 0.641 4.991 4.350 0.000 0.000 0.292 244 T C 1.036 175.474 174.700 -0.437 0.000 1.043 244 T CA -0.555 61.316 62.100 -0.382 0.000 1.003 244 T CB 1.928 70.704 68.868 -0.153 0.000 1.084 244 T HN -0.184 nan 8.240 nan 0.000 0.483 245 V N 1.713 121.298 119.914 -0.548 0.000 2.427 245 V HA -0.060 4.061 4.120 0.000 0.000 0.248 245 V C 3.083 179.193 176.094 0.026 0.000 1.051 245 V CA 2.324 64.533 62.300 -0.152 0.000 1.048 245 V CB -1.404 30.401 31.823 -0.030 0.000 0.666 245 V HN 1.086 nan 8.190 nan 0.000 0.456 246 A N 0.923 123.738 122.820 -0.008 0.000 1.940 246 A HA -0.267 4.054 4.320 0.000 0.000 0.219 246 A C 2.212 179.860 177.584 0.107 0.000 1.176 246 A CA 1.935 54.002 52.037 0.049 0.000 0.631 246 A CB -0.485 18.531 19.000 0.026 0.000 0.814 246 A HN 0.799 nan 8.150 nan 0.000 0.446 247 E N 0.355 120.616 120.200 0.103 0.000 2.347 247 E HA -0.069 4.282 4.350 0.000 0.000 0.196 247 E C 1.341 178.104 176.600 0.272 0.000 1.008 247 E CA 1.380 57.896 56.400 0.193 0.000 0.852 247 E CB -0.444 29.364 29.700 0.180 0.000 0.783 247 E HN 0.603 nan 8.360 nan 0.000 0.505 248 V N -1.426 118.579 119.914 0.152 0.000 3.647 248 V HA 0.122 4.242 4.120 0.000 0.000 0.279 248 V C 0.063 176.354 176.094 0.327 0.000 1.314 248 V CA 0.032 62.413 62.300 0.135 0.000 1.125 248 V CB -0.825 30.970 31.823 -0.047 0.000 0.907 248 V HN 0.156 nan 8.190 nan 0.000 0.434 249 E N 1.299 121.686 120.200 0.311 0.000 2.240 249 E HA -0.180 4.170 4.350 0.000 0.000 0.194 249 E C -0.161 176.600 176.600 0.268 0.000 1.385 249 E CA 0.162 56.736 56.400 0.291 0.000 0.686 249 E CB -1.028 28.896 29.700 0.373 0.000 1.125 249 E HN 0.535 nan 8.360 nan 0.000 0.359 250 I N 0.464 121.117 120.570 0.138 0.000 2.634 250 I HA 0.013 4.183 4.170 0.000 0.000 0.284 250 I C 1.856 177.900 176.117 -0.122 0.000 1.124 250 I CA 1.045 62.322 61.300 -0.038 0.000 1.417 250 I CB 0.809 38.582 38.000 -0.378 0.000 1.396 250 I HN 0.419 nan 8.210 nan 0.000 0.571 251 G N 6.466 115.152 108.800 -0.191 0.000 2.524 251 G HA2 0.191 4.151 3.960 0.000 0.000 0.210 251 G HA3 0.191 4.151 3.960 0.000 0.000 0.210 251 G C 0.355 175.122 174.900 -0.222 0.000 1.187 251 G CA 0.260 45.250 45.100 -0.184 0.000 0.825 251 G HN 0.513 nan 8.290 nan 0.000 0.558 252 I N -0.648 119.776 120.570 -0.244 0.000 2.722 252 I HA 0.511 4.681 4.170 0.000 0.000 0.292 252 I C -1.465 174.677 176.117 0.042 0.000 1.267 252 I CA -1.179 60.043 61.300 -0.129 0.000 1.036 252 I CB 2.180 40.156 38.000 -0.041 0.000 1.281 252 I HN -0.041 nan 8.210 nan 0.000 0.423 253 F N 6.244 126.275 119.950 0.135 0.000 2.389 253 F HA 0.354 4.882 4.527 0.000 0.000 0.337 253 F C 0.167 175.918 175.800 -0.083 0.000 1.112 253 F CA -0.250 57.795 58.000 0.075 0.000 1.192 253 F CB 1.011 40.050 39.000 0.065 0.000 1.185 253 F HN 0.286 nan 8.300 nan 0.000 0.552 254 L N 2.932 123.908 121.223 -0.412 0.000 2.456 254 L HA 0.112 4.452 4.340 0.000 0.000 0.272 254 L C 0.114 176.888 176.870 -0.160 0.000 1.189 254 L CA 0.101 54.539 54.840 -0.670 0.000 0.846 254 L CB 0.111 41.349 42.059 -1.368 0.000 1.111 254 L HN 0.633 nan 8.230 nan 0.000 0.475 255 N N 2.635 121.286 118.700 -0.082 0.000 2.420 255 N HA 0.222 4.962 4.740 0.000 0.000 0.262 255 N C 0.432 175.947 175.510 0.009 0.000 1.144 255 N CA -0.067 52.999 53.050 0.027 0.000 0.952 255 N CB 0.648 39.135 38.487 -0.001 0.000 1.081 255 N HN 0.549 nan 8.380 nan 0.000 0.480 256 V N -0.796 119.156 119.914 0.062 0.000 3.271 256 V HA 0.308 4.428 4.120 0.000 0.000 0.327 256 V C 0.110 176.174 176.094 -0.048 0.000 1.389 256 V CA -0.479 61.786 62.300 -0.057 0.000 1.156 256 V CB -0.495 31.234 31.823 -0.156 0.000 1.103 256 V HN 0.451 nan 8.190 nan 0.000 0.453 257 D N 0.000 120.406 120.400 0.010 0.000 6.856 257 D HA 0.000 4.640 4.640 0.000 0.000 0.175 257 D CA 0.000 54.000 54.000 0.001 0.000 0.868 257 D CB 0.000 40.821 40.800 0.035 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683