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 1i6k_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTIFSGIQPS GVITIGNYIG ALRQFVELQH EYNCYFCIVD QHAITVWQDP DATA SEQUENCE HELRQNIRRL AALYLAVGID PTQATLFIQS EVPAHAQAAW XLQCIVYIGE DATA SEQUENCE LERXTQFKEK SAGKEAVSAG LLTYPPLXAA DILLYNTDIV PVGEDQKQHI DATA SEQUENCE ELTRDLAERF NKRYGELFTI PEARIPKVGA RIXSLVDPTK KXSKSDPNPK DATA SEQUENCE AYITLLDDAK TIEKKIKSAV TDSEGTIRYD KEAKPGISNL LNIYSTLSGQ DATA SEQUENCE SIEELERQYE GKGYGVFKAD LAQVVIETLR PIQERYHHWX ESEELDRVLD DATA SEQUENCE EGAEKANRVA SEXVRKXEQA XGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.763 176.600 0.271 0.000 0.988 2 K CA 0.000 56.383 56.287 0.160 0.000 0.838 2 K CB 0.000 32.653 32.500 0.255 0.000 1.064 3 T N 1.230 115.941 114.554 0.262 0.000 2.841 3 T HA 0.614 4.964 4.350 -0.000 0.000 0.283 3 T C -0.719 174.079 174.700 0.164 0.000 1.000 3 T CA -0.564 61.671 62.100 0.226 0.000 0.977 3 T CB 0.854 69.858 68.868 0.227 0.000 0.979 3 T HN 0.301 nan 8.240 nan 0.000 0.446 4 I N 2.657 123.268 120.570 0.069 0.000 2.530 4 I HA 0.619 4.789 4.170 -0.000 0.000 0.297 4 I C -1.242 174.848 176.117 -0.046 0.000 1.011 4 I CA -0.935 60.329 61.300 -0.059 0.000 1.107 4 I CB 1.776 39.618 38.000 -0.263 0.000 1.285 4 I HN 0.571 nan 8.210 nan 0.000 0.436 5 F N 5.249 125.126 119.950 -0.122 0.000 2.556 5 F HA 0.690 5.216 4.527 -0.000 0.000 0.314 5 F C -0.513 175.230 175.800 -0.094 0.000 1.106 5 F CA -0.126 57.798 58.000 -0.125 0.000 0.911 5 F CB 1.852 40.843 39.000 -0.014 0.000 1.190 5 F HN 0.344 nan 8.300 nan 0.000 0.448 6 S N 2.659 117.911 115.700 -0.747 0.000 2.537 6 S HA 0.799 5.269 4.470 -0.000 0.000 0.271 6 S C -0.930 173.466 174.600 -0.341 0.000 1.148 6 S CA -0.262 57.772 58.200 -0.276 0.000 0.868 6 S CB 1.560 64.657 63.200 -0.172 0.000 1.115 6 S HN 1.162 nan 8.310 nan 0.000 0.461 7 G N 1.763 110.602 108.800 0.064 0.000 2.533 7 G HA2 0.805 4.765 3.960 -0.000 0.000 0.304 7 G HA3 0.805 4.765 3.960 -0.000 0.000 0.304 7 G C -1.577 173.443 174.900 0.200 0.000 1.263 7 G CA -0.595 44.574 45.100 0.116 0.000 0.964 7 G HN 0.722 nan 8.290 nan 0.000 0.479 8 I N 0.277 120.956 120.570 0.181 0.000 2.656 8 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 8 I C -0.354 175.808 176.117 0.074 0.000 1.144 8 I CA -0.725 60.637 61.300 0.104 0.000 1.038 8 I CB 2.601 40.605 38.000 0.005 0.000 1.244 8 I HN 0.365 nan 8.210 nan 0.000 0.420 9 Q N 6.132 125.967 119.800 0.058 0.000 2.332 9 Q HA 0.251 4.591 4.340 -0.000 0.000 0.263 9 Q C -2.273 173.733 176.000 0.011 0.000 0.979 9 Q CA -1.560 54.275 55.803 0.055 0.000 0.885 9 Q CB 0.722 29.506 28.738 0.076 0.000 1.218 9 Q HN 0.251 nan 8.270 nan 0.000 0.405 10 P HA 0.027 nan 4.420 nan 0.000 0.282 10 P C -1.117 176.165 177.300 -0.030 0.000 1.274 10 P CA 0.088 63.177 63.100 -0.018 0.000 0.770 10 P CB 0.998 32.687 31.700 -0.018 0.000 0.867 11 S N 1.052 116.724 115.700 -0.046 0.000 2.656 11 S HA 0.578 5.048 4.470 -0.000 0.000 0.273 11 S C 1.262 175.825 174.600 -0.062 0.000 1.168 11 S CA -0.368 57.801 58.200 -0.053 0.000 0.817 11 S CB 1.002 64.168 63.200 -0.057 0.000 1.146 11 S HN 0.343 nan 8.310 nan 0.000 0.475 12 G N -0.290 108.477 108.800 -0.056 0.000 2.470 12 G HA2 0.214 4.174 3.960 -0.000 0.000 0.220 12 G HA3 0.214 4.174 3.960 -0.000 0.000 0.220 12 G C 0.033 174.883 174.900 -0.084 0.000 1.121 12 G CA 0.830 45.902 45.100 -0.047 0.000 0.766 12 G HN 0.763 nan 8.290 nan 0.000 0.553 13 V N 2.111 121.942 119.914 -0.138 0.000 2.409 13 V HA 0.353 4.473 4.120 -0.000 0.000 0.290 13 V C -1.048 174.915 176.094 -0.218 0.000 1.017 13 V CA -0.920 61.248 62.300 -0.220 0.000 0.841 13 V CB 1.780 33.348 31.823 -0.426 0.000 1.003 13 V HN 0.013 nan 8.190 nan 0.000 0.426 14 I N 4.774 125.231 120.570 -0.188 0.000 2.330 14 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 14 I C 0.775 176.792 176.117 -0.165 0.000 1.001 14 I CA -0.177 61.017 61.300 -0.177 0.000 1.193 14 I CB 1.521 39.415 38.000 -0.177 0.000 1.345 14 I HN 0.724 nan 8.210 nan 0.000 0.461 15 T N 3.015 117.480 114.554 -0.148 0.000 2.912 15 T HA 0.534 4.884 4.350 -0.000 0.000 0.280 15 T C 1.484 176.155 174.700 -0.049 0.000 0.989 15 T CA -0.697 61.349 62.100 -0.090 0.000 0.995 15 T CB 1.313 70.139 68.868 -0.070 0.000 1.077 15 T HN 0.520 nan 8.240 nan 0.000 0.531 16 I N -1.187 119.371 120.570 -0.020 0.000 2.830 16 I HA 0.245 4.415 4.170 -0.000 0.000 0.263 16 I C 2.155 178.294 176.117 0.036 0.000 1.230 16 I CA 0.839 62.142 61.300 0.004 0.000 1.480 16 I CB -0.834 37.150 38.000 -0.027 0.000 1.095 16 I HN 0.717 nan 8.210 nan 0.000 0.455 17 G N 1.795 110.598 108.800 0.005 0.000 2.402 17 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 17 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 17 G C 1.303 176.173 174.900 -0.049 0.000 1.162 17 G CA 1.099 46.192 45.100 -0.011 0.000 0.777 17 G HN 0.540 nan 8.290 nan 0.000 0.539 18 N N -0.763 117.895 118.700 -0.071 0.000 2.120 18 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 18 N C 1.905 177.305 175.510 -0.183 0.000 1.024 18 N CA 1.223 54.194 53.050 -0.132 0.000 0.852 18 N CB -0.305 38.093 38.487 -0.148 0.000 1.003 18 N HN 0.419 nan 8.380 nan 0.000 0.424 19 Y N 1.457 121.624 120.300 -0.223 0.000 2.114 19 Y HA -0.110 4.440 4.550 -0.000 0.000 0.284 19 Y C 1.959 177.725 175.900 -0.224 0.000 1.143 19 Y CA 1.421 59.375 58.100 -0.244 0.000 1.135 19 Y CB -0.244 38.107 38.460 -0.181 0.000 0.980 19 Y HN -0.001 nan 8.280 nan 0.000 0.499 20 I N -0.478 120.040 120.570 -0.088 0.000 2.252 20 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 20 I C 2.546 178.552 176.117 -0.184 0.000 1.102 20 I CA 1.481 62.710 61.300 -0.119 0.000 1.385 20 I CB -0.791 37.217 38.000 0.013 0.000 1.064 20 I HN 0.364 nan 8.210 nan 0.000 0.414 21 G N -0.323 108.383 108.800 -0.156 0.000 2.464 21 G HA2 0.085 4.044 3.960 -0.000 0.000 0.217 21 G HA3 0.085 4.044 3.960 -0.000 0.000 0.217 21 G C 1.359 176.138 174.900 -0.203 0.000 1.138 21 G CA 0.918 45.938 45.100 -0.133 0.000 0.793 21 G HN 0.496 nan 8.290 nan 0.000 0.539 22 A N -0.318 122.280 122.820 -0.369 0.000 1.922 22 A HA 0.446 4.765 4.320 -0.000 0.000 0.192 22 A C 2.028 178.831 177.584 -1.301 0.000 2.007 22 A CA 0.183 51.839 52.037 -0.635 0.000 1.054 22 A CB -0.382 18.335 19.000 -0.472 0.000 1.106 22 A HN 0.100 nan 8.150 nan 0.000 0.639 23 L N 0.636 121.076 121.223 -1.305 0.000 2.089 23 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 23 L C 2.734 179.054 176.870 -0.915 0.000 1.079 23 L CA 2.143 56.218 54.840 -1.274 0.000 0.758 23 L CB -0.395 41.219 42.059 -0.742 0.000 0.891 23 L HN 0.595 nan 8.230 nan 0.000 0.433 24 R N -0.119 119.836 120.500 -0.909 0.000 2.092 24 R HA -0.178 4.162 4.340 -0.000 0.000 0.231 24 R C 2.215 178.313 176.300 -0.336 0.000 1.119 24 R CA 1.365 57.072 56.100 -0.656 0.000 0.970 24 R CB -0.115 29.795 30.300 -0.650 0.000 0.864 24 R HN 0.462 nan 8.270 nan 0.000 0.440 25 Q N -0.423 119.183 119.800 -0.324 0.000 2.079 25 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 25 Q C 1.966 178.023 176.000 0.096 0.000 0.974 25 Q CA 1.357 57.113 55.803 -0.077 0.000 0.840 25 Q CB -0.109 28.626 28.738 -0.005 0.000 0.898 25 Q HN 0.320 nan 8.270 nan 0.000 0.430 26 F N 0.300 120.123 119.950 -0.211 0.000 2.069 26 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 26 F C 2.424 178.128 175.800 -0.161 0.000 1.113 26 F CA 0.629 58.437 58.000 -0.320 0.000 1.214 26 F CB -1.378 37.033 39.000 -0.981 0.000 0.978 26 F HN -0.123 nan 8.300 nan 0.000 0.474 27 V N 0.196 120.117 119.914 0.012 0.000 2.407 27 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 27 V C 2.371 178.526 176.094 0.102 0.000 1.055 27 V CA 1.996 64.320 62.300 0.041 0.000 1.049 27 V CB -0.713 31.108 31.823 -0.002 0.000 0.662 27 V HN 0.376 nan 8.190 nan 0.000 0.455 28 E N 0.247 120.492 120.200 0.076 0.000 2.072 28 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 28 E C 2.050 178.751 176.600 0.170 0.000 0.985 28 E CA 1.403 57.866 56.400 0.105 0.000 0.801 28 E CB -0.055 29.680 29.700 0.059 0.000 0.750 28 E HN 0.608 nan 8.360 nan 0.000 0.452 29 L N 0.882 122.215 121.223 0.183 0.000 2.477 29 L HA -0.015 4.325 4.340 -0.000 0.000 0.220 29 L C 2.700 179.740 176.870 0.285 0.000 1.106 29 L CA 0.458 55.441 54.840 0.239 0.000 0.851 29 L CB -0.296 41.827 42.059 0.108 0.000 0.994 29 L HN 0.190 nan 8.230 nan 0.000 0.462 30 Q N 0.164 120.095 119.800 0.218 0.000 2.217 30 Q HA -0.286 4.054 4.340 -0.000 0.000 0.209 30 Q C 1.504 177.492 176.000 -0.020 0.000 0.988 30 Q CA 2.260 58.127 55.803 0.107 0.000 0.878 30 Q CB -0.507 28.265 28.738 0.057 0.000 0.909 30 Q HN 0.535 nan 8.270 nan 0.000 0.424 31 H N -0.292 118.859 119.070 0.136 0.000 2.512 31 H HA 0.080 4.636 4.556 -0.000 0.000 0.279 31 H C 1.172 176.540 175.328 0.067 0.000 0.999 31 H CA 1.045 57.144 56.048 0.085 0.000 1.283 31 H CB 0.451 30.251 29.762 0.063 0.000 1.421 31 H HN 0.280 nan 8.280 nan 0.000 0.554 32 E N -0.312 120.010 120.200 0.203 0.000 2.447 32 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 32 E C -0.656 175.828 176.600 -0.193 0.000 1.028 32 E CA 0.260 56.671 56.400 0.018 0.000 0.876 32 E CB 0.328 30.029 29.700 0.002 0.000 0.885 32 E HN 0.426 nan 8.360 nan 0.000 0.500 33 Y N -0.534 119.776 120.300 0.018 0.000 2.609 33 Y HA 0.370 4.920 4.550 -0.000 0.000 0.342 33 Y C 0.319 176.176 175.900 -0.072 0.000 1.058 33 Y CA -1.325 56.768 58.100 -0.011 0.000 1.055 33 Y CB 0.986 39.443 38.460 -0.004 0.000 1.292 33 Y HN -0.288 nan 8.280 nan 0.000 0.476 34 N N 0.885 119.647 118.700 0.102 0.000 2.430 34 N HA 0.279 5.019 4.740 -0.000 0.000 0.265 34 N C -1.357 174.050 175.510 -0.172 0.000 1.100 34 N CA 0.194 53.208 53.050 -0.059 0.000 0.961 34 N CB 0.859 39.361 38.487 0.025 0.000 1.075 34 N HN 0.456 nan 8.380 nan 0.000 0.478 35 C N 2.885 121.908 119.300 -0.461 0.000 2.455 35 C HA 0.483 4.943 4.460 -0.000 0.000 0.320 35 C C -0.643 173.656 174.990 -1.153 0.000 1.226 35 C CA -0.723 57.838 59.018 -0.762 0.000 1.569 35 C CB -0.341 26.961 27.740 -0.731 0.000 2.200 35 C HN 0.601 nan 8.230 nan 0.000 0.491 36 Y N 1.770 121.508 120.300 -0.936 0.000 2.326 36 Y HA 0.582 5.132 4.550 -0.000 0.000 0.329 36 Y C -0.285 174.898 175.900 -1.194 0.000 0.973 36 Y CA -0.412 57.217 58.100 -0.784 0.000 1.162 36 Y CB 0.867 39.005 38.460 -0.537 0.000 1.147 36 Y HN 0.588 nan 8.280 nan 0.000 0.456 37 F N 2.625 122.273 119.950 -0.504 0.000 2.493 37 F HA 0.563 5.090 4.527 -0.000 0.000 0.329 37 F C -0.156 175.162 175.800 -0.804 0.000 1.126 37 F CA -0.912 56.625 58.000 -0.771 0.000 0.937 37 F CB 1.292 39.820 39.000 -0.787 0.000 1.146 37 F HN 0.394 nan 8.300 nan 0.000 0.442 38 C N 5.423 124.347 119.300 -0.626 0.000 2.456 38 C HA 0.674 5.133 4.460 -0.000 0.000 0.325 38 C C -0.105 174.709 174.990 -0.293 0.000 1.217 38 C CA -0.777 57.794 59.018 -0.745 0.000 1.687 38 C CB 0.636 27.952 27.740 -0.705 0.000 2.270 38 C HN 0.760 nan 8.230 nan 0.000 0.499 39 I N 5.907 126.291 120.570 -0.311 0.000 2.287 39 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 39 I C 0.666 176.711 176.117 -0.121 0.000 1.069 39 I CA -0.180 61.075 61.300 -0.074 0.000 1.237 39 I CB 1.149 39.119 38.000 -0.050 0.000 1.418 39 I HN 0.616 nan 8.210 nan 0.000 0.481 40 V N 3.189 123.086 119.914 -0.027 0.000 1.935 40 V HA 0.031 4.151 4.120 -0.000 0.000 0.262 40 V C 1.220 177.325 176.094 0.019 0.000 1.726 40 V CA -0.231 62.084 62.300 0.024 0.000 1.656 40 V CB -0.764 31.161 31.823 0.169 0.000 1.532 40 V HN 0.786 nan 8.190 nan 0.000 0.509 41 D N 1.950 122.325 120.400 -0.041 0.000 2.144 41 D HA -0.264 4.376 4.640 -0.000 0.000 0.199 41 D C 1.681 177.952 176.300 -0.048 0.000 0.984 41 D CA 1.562 55.538 54.000 -0.040 0.000 0.834 41 D CB -0.070 40.697 40.800 -0.055 0.000 0.955 41 D HN 0.644 nan 8.370 nan 0.000 0.465 42 Q N -0.639 119.109 119.800 -0.087 0.000 2.167 42 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 42 Q C 1.984 177.886 176.000 -0.162 0.000 0.970 42 Q CA 1.172 56.898 55.803 -0.129 0.000 0.855 42 Q CB -0.257 28.379 28.738 -0.170 0.000 0.911 42 Q HN 0.582 nan 8.270 nan 0.000 0.438 43 H N -0.292 118.696 119.070 -0.137 0.000 2.395 43 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 43 H C 2.057 177.380 175.328 -0.008 0.000 1.070 43 H CA 0.932 56.855 56.048 -0.208 0.000 1.356 43 H CB 0.110 29.664 29.762 -0.347 0.000 1.401 43 H HN 0.308 nan 8.280 nan 0.000 0.524 44 A N 1.279 124.168 122.820 0.115 0.000 1.908 44 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 44 A C 2.169 179.786 177.584 0.056 0.000 1.181 44 A CA 1.724 53.810 52.037 0.083 0.000 0.627 44 A CB -0.992 18.020 19.000 0.020 0.000 0.818 44 A HN 0.620 nan 8.150 nan 0.000 0.445 45 I N -1.290 119.291 120.570 0.020 0.000 3.456 45 I HA -0.047 4.123 4.170 -0.000 0.000 0.291 45 I C 1.740 177.899 176.117 0.070 0.000 1.307 45 I CA 1.364 62.669 61.300 0.009 0.000 1.333 45 I CB -0.917 37.068 38.000 -0.025 0.000 1.032 45 I HN 0.266 nan 8.210 nan 0.000 0.506 46 T N -0.463 114.168 114.554 0.128 0.000 3.007 46 T HA 0.047 4.396 4.350 -0.000 0.000 0.270 46 T C 0.797 175.610 174.700 0.188 0.000 1.107 46 T CA 0.624 62.839 62.100 0.192 0.000 1.118 46 T CB -0.880 68.186 68.868 0.329 0.000 0.889 46 T HN 0.409 nan 8.240 nan 0.000 0.506 47 V N -3.509 116.502 119.914 0.161 0.000 2.864 47 V HA 0.686 4.805 4.120 -0.000 0.000 0.314 47 V C -0.356 175.840 176.094 0.169 0.000 1.073 47 V CA -2.509 59.894 62.300 0.172 0.000 0.956 47 V CB 1.347 33.262 31.823 0.153 0.000 1.023 47 V HN 0.414 nan 8.190 nan 0.000 0.435 48 W N 2.838 124.172 121.300 0.058 0.000 2.257 48 W HA 0.379 5.039 4.660 -0.000 0.000 0.337 48 W C -0.085 176.462 176.519 0.045 0.000 1.321 48 W CA 0.719 58.093 57.345 0.048 0.000 1.267 48 W CB 0.505 29.990 29.460 0.041 0.000 1.187 48 W HN 0.717 nan 8.180 nan 0.000 0.565 49 Q N 4.679 123.828 119.800 -1.084 0.000 2.323 49 Q HA 0.106 4.446 4.340 -0.000 0.000 0.271 49 Q C -1.299 173.778 176.000 -1.538 0.000 1.048 49 Q CA -0.989 54.202 55.803 -1.019 0.000 0.792 49 Q CB 1.867 30.335 28.738 -0.449 0.000 1.280 49 Q HN 0.598 nan 8.270 nan 0.000 0.441 50 D N 2.864 122.528 120.400 -1.226 0.000 2.417 50 D HA 0.071 4.711 4.640 -0.000 0.000 0.250 50 D C -1.551 174.562 176.300 -0.311 0.000 1.166 50 D CA -1.147 52.477 54.000 -0.627 0.000 0.881 50 D CB 1.129 41.847 40.800 -0.138 0.000 1.164 50 D HN 0.096 nan 8.370 nan 0.000 0.467 51 P HA -0.147 nan 4.420 nan 0.000 0.215 51 P C 0.790 178.074 177.300 -0.027 0.000 1.153 51 P CA 1.191 64.239 63.100 -0.086 0.000 0.853 51 P CB 0.038 31.730 31.700 -0.012 0.000 0.788 52 H N -0.135 118.907 119.070 -0.046 0.000 2.357 52 H HA -0.083 4.473 4.556 0.000 0.000 0.301 52 H C 1.895 177.206 175.328 -0.030 0.000 1.082 52 H CA 1.573 57.608 56.048 -0.022 0.000 1.342 52 H CB -0.162 29.602 29.762 0.004 0.000 1.389 52 H HN -0.079 nan 8.280 nan 0.000 0.511 53 E N 0.263 120.460 120.200 -0.005 0.000 2.110 53 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 53 E C 2.338 178.869 176.600 -0.114 0.000 0.988 53 E CA 0.780 57.147 56.400 -0.055 0.000 0.804 53 E CB -0.471 29.223 29.700 -0.011 0.000 0.745 53 E HN 0.421 nan 8.360 nan 0.000 0.458 54 L N 1.322 122.467 121.223 -0.131 0.000 2.017 54 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 54 L C 2.221 179.024 176.870 -0.112 0.000 1.073 54 L CA 1.719 56.485 54.840 -0.123 0.000 0.745 54 L CB -0.306 41.667 42.059 -0.142 0.000 0.894 54 L HN -0.081 nan 8.230 nan 0.000 0.432 55 R N -0.443 119.979 120.500 -0.131 0.000 2.091 55 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 55 R C 2.202 178.425 176.300 -0.130 0.000 1.136 55 R CA 1.335 57.361 56.100 -0.122 0.000 0.959 55 R CB -0.730 29.489 30.300 -0.135 0.000 0.856 55 R HN 0.524 nan 8.270 nan 0.000 0.437 56 Q N 0.382 120.068 119.800 -0.189 0.000 2.079 56 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 56 Q C 1.756 177.721 176.000 -0.058 0.000 0.974 56 Q CA 1.106 56.827 55.803 -0.137 0.000 0.840 56 Q CB -0.493 28.138 28.738 -0.179 0.000 0.898 56 Q HN 0.293 nan 8.270 nan 0.000 0.430 57 N N 0.530 119.196 118.700 -0.058 0.000 2.223 57 N HA -0.080 4.660 4.740 -0.000 0.000 0.185 57 N C 1.903 177.400 175.510 -0.021 0.000 1.016 57 N CA 0.755 53.786 53.050 -0.030 0.000 0.863 57 N CB -0.186 38.276 38.487 -0.043 0.000 0.983 57 N HN 0.277 nan 8.380 nan 0.000 0.429 58 I N 0.918 121.467 120.570 -0.035 0.000 2.252 58 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 58 I C 2.303 178.417 176.117 -0.005 0.000 1.102 58 I CA 0.928 62.215 61.300 -0.022 0.000 1.385 58 I CB -0.049 37.928 38.000 -0.038 0.000 1.064 58 I HN 0.057 nan 8.210 nan 0.000 0.414 59 R N 0.407 120.899 120.500 -0.012 0.000 2.075 59 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 59 R C 2.442 178.760 176.300 0.030 0.000 1.126 59 R CA 1.054 57.152 56.100 -0.003 0.000 0.963 59 R CB -0.311 29.980 30.300 -0.016 0.000 0.858 59 R HN 0.360 nan 8.270 nan 0.000 0.435 60 R N 0.527 121.063 120.500 0.060 0.000 2.083 60 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 60 R C 2.313 178.707 176.300 0.155 0.000 1.137 60 R CA 1.231 57.435 56.100 0.174 0.000 0.951 60 R CB -0.521 29.880 30.300 0.167 0.000 0.851 60 R HN 0.108 nan 8.270 nan 0.000 0.434 61 L N 0.839 122.099 121.223 0.063 0.000 2.093 61 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 61 L C 2.243 179.187 176.870 0.124 0.000 1.085 61 L CA 1.825 56.684 54.840 0.032 0.000 0.755 61 L CB -0.656 41.409 42.059 0.010 0.000 0.904 61 L HN 0.132 nan 8.230 nan 0.000 0.435 62 A N -0.311 122.578 122.820 0.114 0.000 1.877 62 A HA -0.138 4.181 4.320 -0.000 0.000 0.216 62 A C 2.482 180.047 177.584 -0.031 0.000 1.186 62 A CA 1.999 54.077 52.037 0.067 0.000 0.620 62 A CB -1.275 17.706 19.000 -0.032 0.000 0.822 62 A HN 0.571 nan 8.150 nan 0.000 0.443 63 A N -0.292 122.520 122.820 -0.013 0.000 1.908 63 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 63 A C 2.188 179.823 177.584 0.085 0.000 1.181 63 A CA 1.640 53.663 52.037 -0.024 0.000 0.627 63 A CB -0.663 18.335 19.000 -0.003 0.000 0.818 63 A HN 0.491 nan 8.150 nan 0.000 0.445 64 L N -2.496 118.828 121.223 0.168 0.000 2.093 64 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 64 L C 2.568 179.444 176.870 0.009 0.000 1.085 64 L CA 1.335 56.219 54.840 0.073 0.000 0.755 64 L CB -0.657 41.364 42.059 -0.064 0.000 0.904 64 L HN 0.420 nan 8.230 nan 0.000 0.435 65 Y N 0.228 120.473 120.300 -0.091 0.000 2.128 65 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 65 Y C 2.399 178.201 175.900 -0.164 0.000 1.154 65 Y CA 1.561 59.587 58.100 -0.122 0.000 1.149 65 Y CB -0.333 38.045 38.460 -0.137 0.000 0.976 65 Y HN 0.047 nan 8.280 nan 0.000 0.505 66 L N -1.481 119.657 121.223 -0.142 0.000 2.156 66 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 66 L C 2.607 179.471 176.870 -0.010 0.000 1.095 66 L CA 0.878 55.516 54.840 -0.337 0.000 0.770 66 L CB -0.763 40.528 42.059 -1.280 0.000 0.914 66 L HN 0.161 nan 8.230 nan 0.000 0.439 67 A N 0.220 123.077 122.820 0.062 0.000 1.933 67 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 67 A C 2.258 179.941 177.584 0.166 0.000 1.175 67 A CA 1.812 54.000 52.037 0.252 0.000 0.628 67 A CB -0.876 18.290 19.000 0.277 0.000 0.814 67 A HN 0.327 nan 8.150 nan 0.000 0.444 68 V N -3.612 116.370 119.914 0.113 0.000 3.141 68 V HA 0.411 4.531 4.120 -0.000 0.000 0.265 68 V C 1.416 177.580 176.094 0.117 0.000 1.126 68 V CA 1.374 63.750 62.300 0.126 0.000 1.141 68 V CB -0.664 31.247 31.823 0.147 0.000 0.743 68 V HN 1.505 nan 8.190 nan 0.000 0.492 69 G N -0.124 108.745 108.800 0.114 0.000 2.183 69 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.168 69 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.168 69 G C -0.370 174.582 174.900 0.087 0.000 1.008 69 G CA -0.166 45.004 45.100 0.116 0.000 0.677 69 G HN 0.392 nan 8.290 nan 0.000 0.498 70 I N 2.236 122.840 120.570 0.055 0.000 2.668 70 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 70 I C 0.226 176.357 176.117 0.024 0.000 1.168 70 I CA -0.987 60.329 61.300 0.027 0.000 1.424 70 I CB 0.917 38.923 38.000 0.010 0.000 1.377 70 I HN 0.141 nan 8.210 nan 0.000 0.560 71 D N 9.603 130.014 120.400 0.020 0.000 2.329 71 D HA 0.281 4.920 4.640 -0.000 0.000 0.232 71 D C -1.800 174.495 176.300 -0.008 0.000 1.088 71 D CA -2.164 51.853 54.000 0.027 0.000 0.835 71 D CB 2.039 42.850 40.800 0.019 0.000 1.078 71 D HN 0.208 nan 8.370 nan 0.000 0.495 72 P HA -0.100 nan 4.420 nan 0.000 0.228 72 P C 1.052 178.337 177.300 -0.024 0.000 1.151 72 P CA 0.961 64.048 63.100 -0.022 0.000 0.770 72 P CB -0.014 31.689 31.700 0.006 0.000 0.786 73 T N -4.994 109.557 114.554 -0.005 0.000 3.081 73 T HA 0.062 4.412 4.350 -0.000 0.000 0.255 73 T C 1.619 176.294 174.700 -0.042 0.000 1.113 73 T CA 0.463 62.557 62.100 -0.009 0.000 1.082 73 T CB -0.247 68.636 68.868 0.025 0.000 0.939 73 T HN -0.016 nan 8.240 nan 0.000 0.506 74 Q N 0.638 120.390 119.800 -0.079 0.000 2.378 74 Q HA 0.568 4.908 4.340 -0.000 0.000 0.229 74 Q C 0.665 176.570 176.000 -0.158 0.000 0.882 74 Q CA 0.431 56.152 55.803 -0.137 0.000 0.936 74 Q CB 1.071 29.638 28.738 -0.286 0.000 1.092 74 Q HN 0.687 nan 8.270 nan 0.000 0.535 75 A N 0.044 122.776 122.820 -0.147 0.000 2.556 75 A HA 0.689 5.009 4.320 -0.000 0.000 0.294 75 A C -0.920 176.522 177.584 -0.236 0.000 1.091 75 A CA -0.469 51.434 52.037 -0.222 0.000 0.704 75 A CB 1.490 20.455 19.000 -0.059 0.000 1.300 75 A HN -0.067 nan 8.150 nan 0.000 0.406 76 T N 1.704 116.024 114.554 -0.390 0.000 2.753 76 T HA 0.484 4.834 4.350 -0.000 0.000 0.297 76 T C -0.796 173.829 174.700 -0.125 0.000 0.981 76 T CA 0.024 61.962 62.100 -0.271 0.000 0.956 76 T CB 0.315 68.938 68.868 -0.408 0.000 0.936 76 T HN 0.550 nan 8.240 nan 0.000 0.463 77 L N 6.752 127.937 121.223 -0.063 0.000 2.287 77 L HA 0.825 5.164 4.340 -0.000 0.000 0.287 77 L C -0.968 175.937 176.870 0.058 0.000 1.022 77 L CA -0.557 54.219 54.840 -0.105 0.000 0.814 77 L CB 0.045 41.960 42.059 -0.240 0.000 1.217 77 L HN 0.671 nan 8.230 nan 0.000 0.420 78 F N 3.160 122.980 119.950 -0.217 0.000 2.711 78 F HA 0.679 5.206 4.527 -0.000 0.000 0.313 78 F C -1.446 174.286 175.800 -0.114 0.000 1.141 78 F CA -1.305 56.617 58.000 -0.130 0.000 0.941 78 F CB 1.031 39.989 39.000 -0.070 0.000 1.349 78 F HN 0.171 nan 8.300 nan 0.000 0.464 79 I N 2.480 122.980 120.570 -0.116 0.000 2.321 79 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 79 I C 1.174 177.192 176.117 -0.165 0.000 0.998 79 I CA -0.369 60.815 61.300 -0.193 0.000 1.227 79 I CB 1.715 39.679 38.000 -0.061 0.000 1.368 79 I HN 0.893 nan 8.210 nan 0.000 0.466 80 Q N 3.861 123.459 119.800 -0.337 0.000 2.062 80 Q HA -0.283 4.056 4.340 -0.000 0.000 0.209 80 Q C 2.088 177.998 176.000 -0.149 0.000 0.996 80 Q CA 2.903 58.510 55.803 -0.327 0.000 0.859 80 Q CB 0.061 28.639 28.738 -0.267 0.000 0.920 80 Q HN 0.882 nan 8.270 nan 0.000 0.415 81 S N -0.441 115.208 115.700 -0.086 0.000 2.440 81 S HA -0.157 4.312 4.470 -0.000 0.000 0.238 81 S C 1.232 175.839 174.600 0.012 0.000 1.010 81 S CA 1.363 59.543 58.200 -0.034 0.000 0.972 81 S CB -0.220 62.958 63.200 -0.037 0.000 0.774 81 S HN 0.465 nan 8.310 nan 0.000 0.501 82 E N 0.416 120.643 120.200 0.044 0.000 2.502 82 E HA 0.146 4.496 4.350 -0.000 0.000 0.194 82 E C -0.657 176.004 176.600 0.102 0.000 1.062 82 E CA 0.066 56.509 56.400 0.071 0.000 0.867 82 E CB 0.414 30.165 29.700 0.085 0.000 0.888 82 E HN 0.350 nan 8.360 nan 0.000 0.510 83 V N 2.287 122.282 119.914 0.135 0.000 2.289 83 V HA 0.108 4.228 4.120 -0.000 0.000 0.272 83 V C -1.926 174.279 176.094 0.184 0.000 1.026 83 V CA -1.250 61.158 62.300 0.179 0.000 0.807 83 V CB 1.379 33.394 31.823 0.321 0.000 1.044 83 V HN -0.051 nan 8.190 nan 0.000 0.443 84 P HA -0.205 nan 4.420 nan 0.000 0.218 84 P C 1.704 179.050 177.300 0.076 0.000 1.146 84 P CA 1.662 64.802 63.100 0.068 0.000 0.813 84 P CB 0.326 32.043 31.700 0.028 0.000 0.778 85 A N -0.849 122.014 122.820 0.071 0.000 1.986 85 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 85 A C 1.867 179.428 177.584 -0.038 0.000 1.171 85 A CA 1.916 53.943 52.037 -0.015 0.000 0.640 85 A CB -1.660 17.274 19.000 -0.109 0.000 0.811 85 A HN 0.251 nan 8.150 nan 0.000 0.451 86 H N -0.432 118.624 119.070 -0.024 0.000 2.353 86 H HA 0.073 4.629 4.556 -0.000 0.000 0.300 86 H C 2.454 177.751 175.328 -0.051 0.000 1.090 86 H CA 1.610 57.635 56.048 -0.038 0.000 1.327 86 H CB -0.301 29.474 29.762 0.020 0.000 1.383 86 H HN 0.518 nan 8.280 nan 0.000 0.508 87 A N 0.613 123.488 122.820 0.090 0.000 1.930 87 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 87 A C 2.168 179.788 177.584 0.060 0.000 1.175 87 A CA 1.534 53.599 52.037 0.046 0.000 0.627 87 A CB -0.388 18.630 19.000 0.029 0.000 0.815 87 A HN 0.463 nan 8.150 nan 0.000 0.443 88 Q N -0.548 119.274 119.800 0.037 0.000 2.020 88 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 88 Q C 2.472 178.506 176.000 0.056 0.000 0.982 88 Q CA 1.505 57.336 55.803 0.047 0.000 0.838 88 Q CB -0.416 28.324 28.738 0.003 0.000 0.899 88 Q HN 0.658 nan 8.270 nan 0.000 0.423 89 A N 1.125 123.925 122.820 -0.033 0.000 1.940 89 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 89 A C 2.298 179.843 177.584 -0.065 0.000 1.176 89 A CA 1.674 53.661 52.037 -0.083 0.000 0.631 89 A CB -0.851 18.026 19.000 -0.205 0.000 0.814 89 A HN 0.418 nan 8.150 nan 0.000 0.446 90 A N -0.946 121.850 122.820 -0.040 0.000 1.902 90 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 90 A C 1.410 178.995 177.584 0.002 0.000 1.181 90 A CA 0.781 52.795 52.037 -0.039 0.000 0.623 90 A CB -0.714 18.271 19.000 -0.025 0.000 0.818 90 A HN 0.789 nan 8.150 nan 0.000 0.443 94 Q N 0.123 119.745 119.800 -0.296 0.000 2.170 94 Q HA -0.149 4.191 4.340 -0.000 0.000 0.203 94 Q C 2.033 177.776 176.000 -0.429 0.000 0.976 94 Q CA 1.966 57.555 55.803 -0.358 0.000 0.858 94 Q CB 0.006 28.461 28.738 -0.471 0.000 0.907 94 Q HN 0.626 nan 8.270 nan 0.000 0.433 95 C N -0.028 118.962 119.300 -0.516 0.000 2.456 95 C HA -0.032 4.427 4.460 -0.000 0.000 0.279 95 C C 2.266 177.118 174.990 -0.230 0.000 1.427 95 C CA 0.326 59.104 59.018 -0.400 0.000 1.778 95 C CB -0.871 26.630 27.740 -0.398 0.000 1.842 95 C HN 0.598 nan 8.230 nan 0.000 0.531 96 I N -3.150 117.299 120.570 -0.201 0.000 4.070 96 I HA 0.293 4.463 4.170 -0.000 0.000 0.328 96 I C 0.567 176.447 176.117 -0.395 0.000 1.298 96 I CA 0.216 61.397 61.300 -0.198 0.000 1.173 96 I CB -0.086 37.910 38.000 -0.008 0.000 1.051 96 I HN -0.039 nan 8.210 nan 0.000 0.409 97 V N 1.720 121.431 119.914 -0.339 0.000 2.686 97 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 97 V C -0.633 175.227 176.094 -0.391 0.000 1.057 97 V CA -0.278 61.805 62.300 -0.361 0.000 1.012 97 V CB 1.064 32.779 31.823 -0.181 0.000 1.006 97 V HN 0.228 nan 8.190 nan 0.000 0.477 98 Y N 5.129 125.410 120.300 -0.033 0.000 2.301 98 Y HA 0.353 4.903 4.550 -0.000 0.000 0.325 98 Y C 1.311 177.185 175.900 -0.043 0.000 1.203 98 Y CA -0.473 57.607 58.100 -0.034 0.000 1.255 98 Y CB 1.007 39.456 38.460 -0.020 0.000 1.232 98 Y HN 0.525 nan 8.280 nan 0.000 0.501 99 I N 1.479 122.126 120.570 0.127 0.000 2.208 99 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 99 I C 2.319 178.454 176.117 0.029 0.000 1.097 99 I CA 1.700 63.021 61.300 0.034 0.000 1.363 99 I CB -0.567 37.446 38.000 0.023 0.000 1.051 99 I HN 0.977 nan 8.210 nan 0.000 0.413 100 G N 0.307 109.147 108.800 0.067 0.000 2.422 100 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 100 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 100 G C 1.511 176.446 174.900 0.059 0.000 1.146 100 G CA 0.534 45.664 45.100 0.050 0.000 0.769 100 G HN 0.424 nan 8.290 nan 0.000 0.547 101 E N -0.060 120.197 120.200 0.095 0.000 2.110 101 E HA -0.037 4.312 4.350 -0.000 0.000 0.193 101 E C 2.548 179.176 176.600 0.047 0.000 0.988 101 E CA 0.538 56.990 56.400 0.086 0.000 0.804 101 E CB -0.152 29.617 29.700 0.116 0.000 0.745 101 E HN 0.409 nan 8.360 nan 0.000 0.458 102 L N 0.667 121.890 121.223 0.001 0.000 2.072 102 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 102 L C 2.233 179.034 176.870 -0.116 0.000 1.079 102 L CA 1.053 55.854 54.840 -0.066 0.000 0.752 102 L CB -0.312 41.659 42.059 -0.147 0.000 0.906 102 L HN 0.087 nan 8.230 nan 0.000 0.436 103 E N 0.272 120.417 120.200 -0.092 0.000 2.204 103 E HA -0.158 4.191 4.350 -0.000 0.000 0.195 103 E C 0.949 177.647 176.600 0.163 0.000 0.990 103 E CA 0.402 56.800 56.400 -0.004 0.000 0.821 103 E CB 0.087 29.811 29.700 0.040 0.000 0.750 103 E HN 0.503 nan 8.360 nan 0.000 0.477 107 Q N 0.798 120.540 119.800 -0.097 0.000 2.096 107 Q HA 0.047 4.387 4.340 -0.000 0.000 0.204 107 Q C 1.818 177.813 176.000 -0.008 0.000 0.982 107 Q CA 1.894 57.634 55.803 -0.104 0.000 0.850 107 Q CB -0.534 28.082 28.738 -0.204 0.000 0.901 107 Q HN 0.664 nan 8.270 nan 0.000 0.422 108 F N 1.799 121.726 119.950 -0.038 0.000 2.113 108 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 108 F C 2.062 177.862 175.800 0.000 0.000 1.103 108 F CA 1.440 59.441 58.000 0.002 0.000 1.248 108 F CB -0.026 39.003 39.000 0.049 0.000 0.999 108 F HN -0.080 nan 8.300 nan 0.000 0.475 109 K N 0.279 120.598 120.400 -0.135 0.000 2.097 109 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 109 K C 1.987 178.447 176.600 -0.233 0.000 1.049 109 K CA 2.027 58.170 56.287 -0.240 0.000 0.933 109 K CB -0.239 32.234 32.500 -0.045 0.000 0.717 109 K HN 0.417 nan 8.250 nan 0.000 0.442 110 E N 0.498 120.607 120.200 -0.152 0.000 2.046 110 E HA -0.133 4.216 4.350 -0.000 0.000 0.190 110 E C 1.746 178.268 176.600 -0.130 0.000 0.982 110 E CA 1.019 57.348 56.400 -0.118 0.000 0.800 110 E CB 0.086 29.737 29.700 -0.083 0.000 0.756 110 E HN 0.206 nan 8.360 nan 0.000 0.449 111 K N 0.582 120.896 120.400 -0.144 0.000 2.288 111 K HA -0.039 4.281 4.320 -0.000 0.000 0.201 111 K C 2.078 178.588 176.600 -0.150 0.000 1.048 111 K CA 1.293 57.514 56.287 -0.110 0.000 0.956 111 K CB 0.094 32.556 32.500 -0.064 0.000 0.746 111 K HN 0.063 nan 8.250 nan 0.000 0.461 112 S N -0.032 115.486 115.700 -0.304 0.000 2.540 112 S HA 0.247 4.717 4.470 -0.000 0.000 0.218 112 S C 0.705 175.170 174.600 -0.224 0.000 0.977 112 S CA -0.516 57.491 58.200 -0.321 0.000 0.918 112 S CB 0.280 63.061 63.200 -0.699 0.000 0.806 112 S HN 0.169 nan 8.310 nan 0.000 0.496 113 A N 1.388 124.097 122.820 -0.185 0.000 2.566 113 A HA 0.482 4.802 4.320 -0.000 0.000 0.245 113 A C 1.461 179.000 177.584 -0.075 0.000 1.056 113 A CA 0.353 52.318 52.037 -0.120 0.000 0.757 113 A CB -1.245 17.700 19.000 -0.091 0.000 0.979 113 A HN 1.695 nan 8.150 nan 0.000 0.508 114 G N 1.999 110.765 108.800 -0.056 0.000 2.295 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.287 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.287 114 G C -0.034 174.850 174.900 -0.027 0.000 1.055 114 G CA 0.892 45.972 45.100 -0.033 0.000 0.922 114 G HN 0.911 nan 8.290 nan 0.000 0.503 115 K N -1.011 119.371 120.400 -0.030 0.000 2.316 115 K HA 0.464 4.784 4.320 -0.000 0.000 0.251 115 K C 0.993 177.591 176.600 -0.003 0.000 0.934 115 K CA -0.808 55.469 56.287 -0.016 0.000 0.802 115 K CB 1.810 34.298 32.500 -0.019 0.000 1.171 115 K HN 0.063 nan 8.250 nan 0.000 0.426 116 E N 1.595 121.798 120.200 0.004 0.000 2.049 116 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 116 E C -0.458 176.157 176.600 0.025 0.000 1.007 116 E CA 1.685 58.092 56.400 0.012 0.000 0.809 116 E CB 0.203 29.908 29.700 0.010 0.000 0.749 116 E HN 0.590 nan 8.360 nan 0.000 0.450 117 A N -0.443 122.398 122.820 0.035 0.000 2.333 117 A HA 0.337 4.657 4.320 -0.000 0.000 0.298 117 A C -1.261 176.358 177.584 0.059 0.000 1.239 117 A CA -0.685 51.379 52.037 0.046 0.000 0.896 117 A CB 0.237 19.257 19.000 0.033 0.000 1.421 117 A HN -0.016 nan 8.150 nan 0.000 0.433 118 V N 1.521 121.485 119.914 0.082 0.000 2.439 118 V HA 0.473 4.593 4.120 -0.000 0.000 0.282 118 V C 0.854 177.032 176.094 0.140 0.000 1.039 118 V CA -0.414 61.954 62.300 0.113 0.000 0.913 118 V CB 1.593 33.509 31.823 0.155 0.000 0.983 118 V HN 0.772 nan 8.190 nan 0.000 0.460 119 S N 3.255 119.042 115.700 0.145 0.000 2.549 119 S HA 0.324 4.794 4.470 -0.000 0.000 0.279 119 S C 1.442 176.145 174.600 0.172 0.000 1.321 119 S CA 0.078 58.365 58.200 0.146 0.000 1.054 119 S CB 1.481 64.767 63.200 0.143 0.000 0.899 119 S HN 1.005 nan 8.310 nan 0.000 0.497 120 A N 3.502 126.405 122.820 0.139 0.000 2.019 120 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 120 A C 2.195 179.857 177.584 0.129 0.000 1.164 120 A CA 1.636 53.748 52.037 0.124 0.000 0.644 120 A CB -1.167 17.890 19.000 0.094 0.000 0.805 120 A HN 0.911 nan 8.150 nan 0.000 0.449 121 G N -0.290 108.595 108.800 0.142 0.000 2.432 121 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 121 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 121 G C 1.503 176.545 174.900 0.236 0.000 1.135 121 G CA 0.917 46.106 45.100 0.148 0.000 0.767 121 G HN 0.442 nan 8.290 nan 0.000 0.550 122 L N -0.570 120.821 121.223 0.280 0.000 2.046 122 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 122 L C 2.721 179.830 176.870 0.399 0.000 1.077 122 L CA 0.832 55.906 54.840 0.390 0.000 0.747 122 L CB -0.264 42.030 42.059 0.391 0.000 0.896 122 L HN 0.287 nan 8.230 nan 0.000 0.432 123 L N -0.240 121.095 121.223 0.186 0.000 2.109 123 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 123 L C 2.363 179.177 176.870 -0.093 0.000 1.086 123 L CA 2.078 56.752 54.840 -0.276 0.000 0.760 123 L CB -0.499 41.329 42.059 -0.385 0.000 0.910 123 L HN 0.322 nan 8.230 nan 0.000 0.437 124 T N -3.969 110.603 114.554 0.030 0.000 3.235 124 T HA -0.064 4.286 4.350 -0.000 0.000 0.251 124 T C 1.570 176.330 174.700 0.099 0.000 1.060 124 T CA 0.088 62.208 62.100 0.032 0.000 0.949 124 T CB -0.919 67.959 68.868 0.016 0.000 1.020 124 T HN 0.423 nan 8.240 nan 0.000 0.564 125 Y N 3.088 123.421 120.300 0.056 0.000 2.165 125 Y HA -0.050 4.500 4.550 -0.000 0.000 0.286 125 Y C -0.862 175.071 175.900 0.054 0.000 1.155 125 Y CA 1.348 59.523 58.100 0.126 0.000 1.164 125 Y CB -0.825 37.726 38.460 0.153 0.000 0.978 125 Y HN 0.290 nan 8.280 nan 0.000 0.513 126 P HA -0.096 nan 4.420 nan 0.000 0.215 126 P C -1.338 175.952 177.300 -0.018 0.000 1.157 126 P CA 2.009 65.112 63.100 0.006 0.000 0.859 126 P CB -1.116 30.607 31.700 0.038 0.000 0.786 127 P HA -0.102 nan 4.420 nan 0.000 0.216 127 P C 0.970 178.216 177.300 -0.091 0.000 1.150 127 P CA 0.763 63.816 63.100 -0.080 0.000 0.837 127 P CB -0.338 31.303 31.700 -0.098 0.000 0.786 131 A N 0.886 123.536 122.820 -0.284 0.000 1.902 131 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 131 A C 1.576 178.887 177.584 -0.455 0.000 1.181 131 A CA 2.193 54.012 52.037 -0.363 0.000 0.623 131 A CB -0.685 18.159 19.000 -0.260 0.000 0.818 131 A HN 0.483 nan 8.150 nan 0.000 0.443 132 D N 0.203 120.417 120.400 -0.311 0.000 2.133 132 D HA -0.188 4.452 4.640 -0.000 0.000 0.192 132 D C 1.877 177.593 176.300 -0.973 0.000 1.001 132 D CA 1.693 55.437 54.000 -0.426 0.000 0.844 132 D CB -0.373 40.345 40.800 -0.137 0.000 0.944 132 D HN 0.570 nan 8.370 nan 0.000 0.447 133 I N 0.295 120.434 120.570 -0.717 0.000 2.235 133 I HA -0.168 4.002 4.170 -0.000 0.000 0.241 133 I C 2.499 178.373 176.117 -0.406 0.000 1.085 133 I CA 0.512 61.474 61.300 -0.563 0.000 1.378 133 I CB -0.211 37.641 38.000 -0.247 0.000 1.076 133 I HN -0.074 nan 8.210 nan 0.000 0.415 134 L N 0.473 121.406 121.223 -0.484 0.000 2.131 134 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 134 L C 2.550 179.134 176.870 -0.476 0.000 1.092 134 L CA 1.060 55.548 54.840 -0.586 0.000 0.759 134 L CB -0.590 40.785 42.059 -1.141 0.000 0.903 134 L HN 0.288 nan 8.230 nan 0.000 0.435 135 L N -1.116 119.759 121.223 -0.580 0.000 2.089 135 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 135 L C 1.732 178.120 176.870 -0.802 0.000 1.079 135 L CA 1.594 55.999 54.840 -0.725 0.000 0.758 135 L CB -0.486 40.937 42.059 -1.060 0.000 0.891 135 L HN 0.288 nan 8.230 nan 0.000 0.433 136 Y N -1.526 118.567 120.300 -0.345 0.000 2.493 136 Y HA 0.134 4.684 4.550 -0.000 0.000 0.275 136 Y C 0.908 176.721 175.900 -0.145 0.000 1.183 136 Y CA -0.397 57.507 58.100 -0.328 0.000 1.258 136 Y CB -0.291 37.847 38.460 -0.538 0.000 1.108 136 Y HN 0.174 nan 8.280 nan 0.000 0.521 137 N N 0.710 119.385 118.700 -0.042 0.000 2.740 137 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 137 N C -0.856 174.694 175.510 0.067 0.000 1.062 137 N CA 0.958 54.026 53.050 0.029 0.000 0.704 137 N CB -1.233 37.276 38.487 0.038 0.000 0.968 137 N HN 0.146 nan 8.380 nan 0.000 0.547 138 T N 0.066 114.654 114.554 0.057 0.000 2.902 138 T HA 0.024 4.374 4.350 -0.000 0.000 0.301 138 T C 1.081 175.831 174.700 0.083 0.000 1.012 138 T CA -0.007 62.151 62.100 0.098 0.000 1.151 138 T CB 0.756 69.686 68.868 0.103 0.000 0.946 138 T HN 0.144 nan 8.240 nan 0.000 0.542 139 D N 1.370 121.835 120.400 0.108 0.000 2.259 139 D HA 0.116 4.756 4.640 -0.000 0.000 0.216 139 D C 0.607 176.957 176.300 0.084 0.000 0.961 139 D CA 0.796 54.857 54.000 0.102 0.000 0.878 139 D CB 0.549 41.434 40.800 0.141 0.000 1.009 139 D HN 0.377 nan 8.370 nan 0.000 0.490 140 I N 1.593 122.204 120.570 0.067 0.000 2.545 140 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 140 I C -0.631 175.505 176.117 0.032 0.000 1.040 140 I CA -0.623 60.690 61.300 0.022 0.000 1.068 140 I CB 2.688 40.640 38.000 -0.080 0.000 1.251 140 I HN -0.346 nan 8.210 nan 0.000 0.424 141 V N 7.180 127.129 119.914 0.059 0.000 2.340 141 V HA 0.258 4.378 4.120 -0.000 0.000 0.277 141 V C -2.319 173.841 176.094 0.110 0.000 1.017 141 V CA -1.470 60.892 62.300 0.105 0.000 0.820 141 V CB 1.584 33.487 31.823 0.133 0.000 1.028 141 V HN 0.550 nan 8.190 nan 0.000 0.436 142 P HA 0.372 nan 4.420 nan 0.000 0.281 142 P C -0.621 176.834 177.300 0.258 0.000 1.286 142 P CA 0.179 63.388 63.100 0.182 0.000 0.772 142 P CB 1.683 33.526 31.700 0.239 0.000 0.862 143 V N 0.813 120.821 119.914 0.156 0.000 3.226 143 V HA 0.902 5.022 4.120 -0.000 0.000 0.304 143 V C 0.066 176.192 176.094 0.054 0.000 1.336 143 V CA -1.039 61.338 62.300 0.127 0.000 1.066 143 V CB 1.330 33.229 31.823 0.126 0.000 1.087 143 V HN 0.561 nan 8.190 nan 0.000 0.451 144 G N -0.455 108.362 108.800 0.028 0.000 2.562 144 G HA2 0.451 4.410 3.960 -0.000 0.000 0.275 144 G HA3 0.451 4.410 3.960 -0.000 0.000 0.275 144 G C 0.350 175.259 174.900 0.015 0.000 1.196 144 G CA 0.411 45.514 45.100 0.004 0.000 0.908 144 G HN 1.191 nan 8.290 nan 0.000 0.524 145 E N 0.018 120.221 120.200 0.006 0.000 2.171 145 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 145 E C 2.007 178.603 176.600 -0.007 0.000 0.997 145 E CA 2.064 58.467 56.400 0.005 0.000 0.810 145 E CB -0.036 29.666 29.700 0.004 0.000 0.738 145 E HN 0.617 nan 8.360 nan 0.000 0.467 146 D N -0.579 119.812 120.400 -0.015 0.000 2.309 146 D HA -0.187 4.453 4.640 -0.000 0.000 0.212 146 D C 1.095 177.360 176.300 -0.058 0.000 0.968 146 D CA 0.647 54.622 54.000 -0.041 0.000 0.882 146 D CB -0.099 40.677 40.800 -0.040 0.000 0.918 146 D HN 0.252 nan 8.370 nan 0.000 0.503 147 Q N 0.332 120.130 119.800 -0.004 0.000 2.319 147 Q HA 0.100 4.440 4.340 -0.000 0.000 0.202 147 Q C 1.823 177.853 176.000 0.049 0.000 0.896 147 Q CA 0.014 55.844 55.803 0.045 0.000 0.942 147 Q CB 0.435 29.244 28.738 0.118 0.000 1.083 147 Q HN 0.445 nan 8.270 nan 0.000 0.510 148 K N 1.060 121.470 120.400 0.016 0.000 2.032 148 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 148 K C 1.935 178.551 176.600 0.027 0.000 1.048 148 K CA 1.430 57.733 56.287 0.027 0.000 0.927 148 K CB 0.164 32.673 32.500 0.014 0.000 0.712 148 K HN 0.132 nan 8.250 nan 0.000 0.441 149 Q N -0.320 119.469 119.800 -0.019 0.000 2.084 149 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 149 Q C 1.830 177.865 176.000 0.058 0.000 0.978 149 Q CA 1.806 57.600 55.803 -0.016 0.000 0.844 149 Q CB -0.087 28.604 28.738 -0.079 0.000 0.898 149 Q HN 0.591 nan 8.270 nan 0.000 0.426 150 H N -0.506 118.586 119.070 0.036 0.000 2.353 150 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 150 H C 2.054 177.406 175.328 0.041 0.000 1.090 150 H CA 1.296 57.373 56.048 0.050 0.000 1.327 150 H CB 0.113 29.916 29.762 0.069 0.000 1.383 150 H HN 0.272 nan 8.280 nan 0.000 0.508 151 I N 0.558 121.233 120.570 0.176 0.000 2.394 151 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 151 I C 2.235 178.393 176.117 0.069 0.000 1.136 151 I CA 0.695 62.056 61.300 0.102 0.000 1.425 151 I CB -0.031 38.022 38.000 0.089 0.000 1.079 151 I HN 0.272 nan 8.210 nan 0.000 0.425 152 E N 0.625 120.867 120.200 0.070 0.000 2.077 152 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 152 E C 2.115 178.747 176.600 0.053 0.000 0.989 152 E CA 1.208 57.639 56.400 0.053 0.000 0.800 152 E CB -0.374 29.354 29.700 0.047 0.000 0.746 152 E HN 0.296 nan 8.360 nan 0.000 0.452 153 L N 1.010 122.275 121.223 0.071 0.000 2.083 153 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 153 L C 2.133 179.018 176.870 0.025 0.000 1.083 153 L CA 1.787 56.663 54.840 0.061 0.000 0.752 153 L CB -0.863 41.251 42.059 0.092 0.000 0.899 153 L HN 0.034 nan 8.230 nan 0.000 0.433 154 T N -0.498 114.066 114.554 0.015 0.000 2.746 154 T HA -0.178 4.171 4.350 -0.000 0.000 0.267 154 T C 2.002 176.674 174.700 -0.047 0.000 1.039 154 T CA 1.643 63.717 62.100 -0.045 0.000 1.142 154 T CB -0.157 68.678 68.868 -0.055 0.000 0.866 154 T HN 0.358 nan 8.240 nan 0.000 0.444 155 R N 0.907 121.404 120.500 -0.006 0.000 2.073 155 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 155 R C 2.302 178.617 176.300 0.025 0.000 1.134 155 R CA 1.570 57.675 56.100 0.009 0.000 0.952 155 R CB -0.304 30.013 30.300 0.027 0.000 0.850 155 R HN 0.320 nan 8.270 nan 0.000 0.433 156 D N 0.738 121.156 120.400 0.030 0.000 2.104 156 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 156 D C 1.971 178.298 176.300 0.044 0.000 0.994 156 D CA 1.158 55.184 54.000 0.042 0.000 0.830 156 D CB -0.200 40.628 40.800 0.046 0.000 0.959 156 D HN 0.179 nan 8.370 nan 0.000 0.452 157 L N 0.520 121.754 121.223 0.018 0.000 2.046 157 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 157 L C 2.564 179.495 176.870 0.102 0.000 1.077 157 L CA 1.115 55.970 54.840 0.025 0.000 0.747 157 L CB -0.488 41.547 42.059 -0.040 0.000 0.896 157 L HN -0.020 nan 8.230 nan 0.000 0.432 158 A N 0.050 122.896 122.820 0.042 0.000 1.908 158 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 158 A C 2.175 179.928 177.584 0.281 0.000 1.181 158 A CA 1.823 53.953 52.037 0.155 0.000 0.627 158 A CB -0.467 18.542 19.000 0.015 0.000 0.818 158 A HN 0.447 nan 8.150 nan 0.000 0.445 159 E N -0.980 119.316 120.200 0.160 0.000 2.072 159 E HA -0.193 4.156 4.350 -0.000 0.000 0.191 159 E C 2.320 178.997 176.600 0.129 0.000 0.985 159 E CA 1.138 57.618 56.400 0.132 0.000 0.801 159 E CB -0.158 29.592 29.700 0.083 0.000 0.750 159 E HN 0.611 nan 8.360 nan 0.000 0.452 160 R N 0.263 120.837 120.500 0.124 0.000 2.080 160 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 160 R C 2.206 178.569 176.300 0.106 0.000 1.137 160 R CA 1.516 57.665 56.100 0.082 0.000 0.943 160 R CB -0.394 29.940 30.300 0.057 0.000 0.846 160 R HN 0.167 nan 8.270 nan 0.000 0.431 161 F N 1.779 121.802 119.950 0.123 0.000 2.095 161 F HA -0.244 4.282 4.527 -0.000 0.000 0.298 161 F C 1.892 177.762 175.800 0.117 0.000 1.104 161 F CA 1.885 60.021 58.000 0.227 0.000 1.232 161 F CB -0.260 38.980 39.000 0.400 0.000 0.987 161 F HN 0.129 nan 8.300 nan 0.000 0.475 162 N N 0.686 119.608 118.700 0.371 0.000 2.104 162 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 162 N C 1.813 177.331 175.510 0.013 0.000 1.024 162 N CA 1.479 54.643 53.050 0.191 0.000 0.853 162 N CB -0.490 38.102 38.487 0.175 0.000 1.008 162 N HN 0.374 nan 8.380 nan 0.000 0.424 163 K N 0.731 121.119 120.400 -0.021 0.000 2.025 163 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 163 K C 2.042 178.514 176.600 -0.214 0.000 1.049 163 K CA 1.033 57.268 56.287 -0.087 0.000 0.933 163 K CB 0.114 32.577 32.500 -0.062 0.000 0.714 163 K HN -0.015 nan 8.250 nan 0.000 0.438 164 R N -1.014 119.253 120.500 -0.388 0.000 2.073 164 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 164 R C 1.328 177.095 176.300 -0.889 0.000 1.120 164 R CA 1.766 57.408 56.100 -0.764 0.000 0.967 164 R CB -0.011 29.561 30.300 -1.214 0.000 0.862 164 R HN 0.320 nan 8.270 nan 0.000 0.436 165 Y N -1.395 118.684 120.300 -0.369 0.000 2.481 165 Y HA 0.432 4.981 4.550 -0.000 0.000 0.247 165 Y C 0.516 176.282 175.900 -0.223 0.000 1.151 165 Y CA -0.043 57.823 58.100 -0.391 0.000 1.238 165 Y CB 1.377 39.379 38.460 -0.763 0.000 1.179 165 Y HN 0.130 nan 8.280 nan 0.000 0.524 166 G N 1.359 110.121 108.800 -0.063 0.000 2.674 166 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 166 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 166 G C -0.999 173.913 174.900 0.022 0.000 1.195 166 G CA -1.070 44.020 45.100 -0.017 0.000 0.776 166 G HN 0.170 nan 8.290 nan 0.000 0.654 167 E N 0.140 120.348 120.200 0.013 0.000 2.498 167 E HA 0.255 4.605 4.350 -0.000 0.000 0.252 167 E C 0.789 177.377 176.600 -0.019 0.000 1.025 167 E CA 0.013 56.426 56.400 0.021 0.000 0.938 167 E CB 0.449 30.159 29.700 0.017 0.000 0.947 167 E HN 0.652 nan 8.360 nan 0.000 0.478 168 L N 5.900 127.075 121.223 -0.080 0.000 2.746 168 L HA 0.330 4.670 4.340 -0.000 0.000 0.230 168 L C -0.578 176.150 176.870 -0.237 0.000 1.034 168 L CA 0.547 55.238 54.840 -0.248 0.000 0.922 168 L CB 0.342 42.092 42.059 -0.515 0.000 1.496 168 L HN 0.431 nan 8.230 nan 0.000 0.498 169 F N 0.801 120.742 119.950 -0.015 0.000 2.379 169 F HA 0.432 4.959 4.527 -0.000 0.000 0.332 169 F C 0.781 176.567 175.800 -0.023 0.000 1.096 169 F CA -0.855 57.106 58.000 -0.065 0.000 1.105 169 F CB 1.110 40.046 39.000 -0.107 0.000 1.189 169 F HN -0.256 nan 8.300 nan 0.000 0.515 170 T N 4.018 118.692 114.554 0.199 0.000 2.897 170 T HA 0.272 4.622 4.350 -0.000 0.000 0.294 170 T C 0.129 174.886 174.700 0.096 0.000 1.004 170 T CA -0.442 61.727 62.100 0.114 0.000 1.106 170 T CB 0.563 69.480 68.868 0.082 0.000 0.949 170 T HN 0.155 nan 8.240 nan 0.000 0.520 171 I N 6.410 127.027 120.570 0.080 0.000 2.347 171 I HA 0.213 4.382 4.170 -0.000 0.000 0.294 171 I C -1.507 174.635 176.117 0.042 0.000 1.090 171 I CA -3.105 58.229 61.300 0.056 0.000 1.314 171 I CB -0.151 37.886 38.000 0.060 0.000 1.423 171 I HN 0.394 nan 8.210 nan 0.000 0.503 172 P HA 0.223 nan 4.420 nan 0.000 0.274 172 P C -0.586 176.737 177.300 0.039 0.000 1.246 172 P CA -0.292 62.825 63.100 0.029 0.000 0.795 172 P CB 1.618 33.320 31.700 0.004 0.000 1.006 173 E N 0.238 120.468 120.200 0.049 0.000 2.275 173 E HA 0.542 4.892 4.350 -0.000 0.000 0.270 173 E C -0.963 175.669 176.600 0.053 0.000 0.882 173 E CA -1.052 55.378 56.400 0.050 0.000 0.758 173 E CB 1.852 31.584 29.700 0.053 0.000 1.195 173 E HN 0.531 nan 8.360 nan 0.000 0.419 174 A N 4.078 126.930 122.820 0.054 0.000 2.425 174 A HA 0.288 4.608 4.320 -0.000 0.000 0.242 174 A C -0.062 177.552 177.584 0.050 0.000 1.077 174 A CA -0.033 52.039 52.037 0.059 0.000 0.781 174 A CB 0.445 19.480 19.000 0.057 0.000 1.020 174 A HN 0.653 nan 8.150 nan 0.000 0.494 175 R N 1.815 122.346 120.500 0.052 0.000 2.422 175 R HA 0.559 4.899 4.340 -0.000 0.000 0.307 175 R C -1.841 174.485 176.300 0.044 0.000 1.004 175 R CA -0.282 55.842 56.100 0.041 0.000 0.882 175 R CB 0.575 30.891 30.300 0.027 0.000 1.164 175 R HN 0.704 nan 8.270 nan 0.000 0.489 176 I N 5.892 126.482 120.570 0.034 0.000 2.406 176 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 176 I C -1.973 174.152 176.117 0.013 0.000 0.999 176 I CA -2.556 58.759 61.300 0.025 0.000 1.124 176 I CB 2.119 40.134 38.000 0.025 0.000 1.289 176 I HN 0.431 nan 8.210 nan 0.000 0.441 177 P HA 0.029 nan 4.420 nan 0.000 0.265 177 P C 0.191 177.488 177.300 -0.004 0.000 1.187 177 P CA -0.236 62.859 63.100 -0.007 0.000 0.766 177 P CB 0.566 32.252 31.700 -0.025 0.000 0.820 178 K N 0.946 121.342 120.400 -0.007 0.000 2.025 178 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 178 K C 0.537 177.123 176.600 -0.024 0.000 1.049 178 K CA 1.122 57.401 56.287 -0.013 0.000 0.933 178 K CB -0.314 32.176 32.500 -0.017 0.000 0.714 178 K HN 0.263 nan 8.250 nan 0.000 0.438 179 V N 0.254 120.152 119.914 -0.027 0.000 2.459 179 V HA 0.462 4.581 4.120 -0.000 0.000 0.295 179 V C 0.839 176.929 176.094 -0.007 0.000 1.029 179 V CA -0.073 62.208 62.300 -0.031 0.000 0.874 179 V CB 1.056 32.853 31.823 -0.045 0.000 0.985 179 V HN 0.691 nan 8.190 nan 0.000 0.438 180 G N 3.830 112.637 108.800 0.012 0.000 2.132 180 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.234 180 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.234 180 G C 0.861 175.760 174.900 -0.002 0.000 0.989 180 G CA 0.407 45.515 45.100 0.013 0.000 0.676 180 G HN 1.310 nan 8.290 nan 0.000 0.522 181 A N -0.503 122.319 122.820 0.004 0.000 2.014 181 A HA 0.408 4.728 4.320 -0.000 0.000 0.218 181 A C 1.575 179.161 177.584 0.002 0.000 1.163 181 A CA 1.930 53.967 52.037 -0.000 0.000 0.652 181 A CB 0.052 19.057 19.000 0.007 0.000 0.808 181 A HN 0.709 nan 8.150 nan 0.000 0.449 182 R N 0.330 120.838 120.500 0.014 0.000 2.855 182 R HA 0.342 4.682 4.340 -0.000 0.000 0.261 182 R C -0.862 175.452 176.300 0.023 0.000 1.826 182 R CA -0.505 55.603 56.100 0.013 0.000 1.435 182 R CB 0.184 30.493 30.300 0.016 0.000 1.383 182 R HN 0.185 nan 8.270 nan 0.000 0.583 186 L N 3.454 124.666 121.223 -0.018 0.000 2.313 186 L HA 0.112 4.452 4.340 -0.000 0.000 0.214 186 L C 1.902 178.749 176.870 -0.039 0.000 1.119 186 L CA 0.622 55.442 54.840 -0.034 0.000 0.809 186 L CB -0.236 41.793 42.059 -0.049 0.000 0.933 186 L HN 0.621 nan 8.230 nan 0.000 0.449 187 V N -1.376 118.514 119.914 -0.039 0.000 2.599 187 V HA -0.028 4.091 4.120 -0.000 0.000 0.245 187 V C 0.287 176.364 176.094 -0.028 0.000 1.046 187 V CA 1.040 63.317 62.300 -0.038 0.000 1.065 187 V CB 0.048 31.845 31.823 -0.044 0.000 0.703 187 V HN 0.304 nan 8.190 nan 0.000 0.464 188 D N -0.374 120.013 120.400 -0.022 0.000 2.358 188 D HA 0.237 4.876 4.640 -0.000 0.000 0.253 188 D C -2.311 173.978 176.300 -0.019 0.000 1.288 188 D CA -1.921 52.067 54.000 -0.019 0.000 0.950 188 D CB 1.993 42.785 40.800 -0.014 0.000 1.197 188 D HN 0.091 nan 8.370 nan 0.000 0.550 189 P HA -0.016 nan 4.420 nan 0.000 0.239 189 P C 0.992 178.276 177.300 -0.026 0.000 1.184 189 P CA 0.586 63.670 63.100 -0.028 0.000 0.760 189 P CB -0.116 31.558 31.700 -0.044 0.000 0.884 190 T N -4.447 110.094 114.554 -0.022 0.000 3.081 190 T HA 0.167 4.517 4.350 -0.000 0.000 0.250 190 T C 0.724 175.416 174.700 -0.013 0.000 1.100 190 T CA 0.039 62.127 62.100 -0.020 0.000 1.038 190 T CB -0.040 68.817 68.868 -0.020 0.000 0.962 190 T HN 0.035 nan 8.240 nan 0.000 0.516 191 K N 1.266 121.660 120.400 -0.010 0.000 2.203 191 K HA 0.480 4.800 4.320 -0.000 0.000 0.251 191 K C -0.152 176.448 176.600 0.000 0.000 0.944 191 K CA -0.884 55.400 56.287 -0.005 0.000 0.829 191 K CB 2.380 34.879 32.500 -0.002 0.000 1.125 191 K HN 0.104 nan 8.250 nan 0.000 0.430 195 K N 1.558 121.856 120.400 -0.170 0.000 2.360 195 K HA -0.004 4.316 4.320 -0.000 0.000 0.201 195 K C 1.029 177.456 176.600 -0.288 0.000 1.046 195 K CA 1.909 57.996 56.287 -0.333 0.000 0.945 195 K CB -0.312 32.055 32.500 -0.222 0.000 0.750 195 K HN 0.521 nan 8.250 nan 0.000 0.464 196 S N -0.039 115.600 115.700 -0.102 0.000 2.568 196 S HA 0.052 4.521 4.470 -0.000 0.000 0.232 196 S C -0.077 174.555 174.600 0.053 0.000 0.975 196 S CA -0.738 57.450 58.200 -0.019 0.000 0.949 196 S CB -0.032 63.165 63.200 -0.004 0.000 0.829 196 S HN 0.212 nan 8.310 nan 0.000 0.479 197 D N 3.351 123.822 120.400 0.117 0.000 2.450 197 D HA 0.134 4.774 4.640 -0.000 0.000 0.247 197 D C -1.579 174.834 176.300 0.189 0.000 1.162 197 D CA -1.289 52.813 54.000 0.170 0.000 0.879 197 D CB 1.422 42.366 40.800 0.240 0.000 1.163 197 D HN 0.052 nan 8.370 nan 0.000 0.472 198 P HA -0.068 nan 4.420 nan 0.000 0.222 198 P C 0.151 177.486 177.300 0.058 0.000 1.147 198 P CA 0.530 63.678 63.100 0.078 0.000 0.790 198 P CB 0.220 31.946 31.700 0.043 0.000 0.780 199 N N 0.261 118.980 118.700 0.031 0.000 2.462 199 N HA 0.095 4.835 4.740 -0.000 0.000 0.242 199 N C -1.702 173.690 175.510 -0.197 0.000 1.010 199 N CA -2.380 50.638 53.050 -0.053 0.000 0.939 199 N CB 0.819 39.275 38.487 -0.052 0.000 1.127 199 N HN -0.069 nan 8.380 nan 0.000 0.509 200 P HA -0.110 nan 4.420 nan 0.000 0.223 200 P C 0.614 177.486 177.300 -0.714 0.000 1.144 200 P CA 1.006 63.729 63.100 -0.630 0.000 0.783 200 P CB 0.443 31.993 31.700 -0.250 0.000 0.771 201 K N -0.456 119.715 120.400 -0.381 0.000 2.432 201 K HA 0.134 4.454 4.320 -0.000 0.000 0.196 201 K C 1.894 178.338 176.600 -0.260 0.000 1.038 201 K CA 0.709 56.833 56.287 -0.272 0.000 0.986 201 K CB -0.255 32.152 32.500 -0.155 0.000 0.782 201 K HN 0.090 nan 8.250 nan 0.000 0.485 202 A N 1.079 123.715 122.820 -0.307 0.000 2.014 202 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 202 A C 0.754 178.290 177.584 -0.080 0.000 1.163 202 A CA 0.796 52.747 52.037 -0.144 0.000 0.652 202 A CB -0.244 18.739 19.000 -0.027 0.000 0.808 202 A HN 0.320 nan 8.150 nan 0.000 0.449 203 Y N -3.262 117.018 120.300 -0.032 0.000 2.602 203 Y HA 0.779 5.329 4.550 -0.000 0.000 0.342 203 Y C -0.812 175.059 175.900 -0.048 0.000 1.029 203 Y CA -2.447 55.630 58.100 -0.039 0.000 1.080 203 Y CB 0.765 39.202 38.460 -0.038 0.000 1.284 203 Y HN -0.094 nan 8.280 nan 0.000 0.485 204 I N 2.584 123.251 120.570 0.160 0.000 2.362 204 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 204 I C 0.125 176.311 176.117 0.116 0.000 0.994 204 I CA -0.735 60.618 61.300 0.088 0.000 1.158 204 I CB 2.004 39.997 38.000 -0.011 0.000 1.315 204 I HN 0.904 nan 8.210 nan 0.000 0.451 205 T N 4.091 118.724 114.554 0.132 0.000 2.868 205 T HA 0.318 4.668 4.350 -0.000 0.000 0.292 205 T C 1.144 175.798 174.700 -0.076 0.000 1.028 205 T CA -0.574 61.535 62.100 0.016 0.000 1.059 205 T CB 0.941 69.819 68.868 0.017 0.000 0.991 205 T HN 0.484 nan 8.240 nan 0.000 0.531 206 L N 1.404 122.542 121.223 -0.143 0.000 2.456 206 L HA 0.101 4.441 4.340 -0.000 0.000 0.224 206 L C 1.800 178.541 176.870 -0.216 0.000 1.148 206 L CA 0.771 55.491 54.840 -0.201 0.000 0.825 206 L CB -0.489 41.428 42.059 -0.237 0.000 0.937 206 L HN 0.652 nan 8.230 nan 0.000 0.450 207 L N -1.295 119.812 121.223 -0.194 0.000 2.728 207 L HA 0.180 4.519 4.340 -0.000 0.000 0.238 207 L C -0.199 176.627 176.870 -0.073 0.000 1.143 207 L CA -0.385 54.346 54.840 -0.181 0.000 0.937 207 L CB 0.003 41.928 42.059 -0.223 0.000 1.225 207 L HN 0.041 nan 8.230 nan 0.000 0.507 208 D N 1.754 122.117 120.400 -0.062 0.000 2.424 208 D HA 0.089 4.729 4.640 -0.000 0.000 0.244 208 D C 0.058 176.338 176.300 -0.033 0.000 1.134 208 D CA 0.105 54.085 54.000 -0.033 0.000 0.881 208 D CB 0.955 41.735 40.800 -0.033 0.000 1.191 208 D HN 0.172 nan 8.370 nan 0.000 0.445 209 D N 0.246 120.635 120.400 -0.018 0.000 2.398 209 D HA 0.261 4.901 4.640 -0.000 0.000 0.247 209 D C 0.925 177.207 176.300 -0.029 0.000 1.227 209 D CA -0.621 53.371 54.000 -0.014 0.000 0.980 209 D CB 0.517 41.317 40.800 -0.001 0.000 1.106 209 D HN 0.198 nan 8.370 nan 0.000 0.493 210 A N 0.420 123.224 122.820 -0.027 0.000 1.883 210 A HA -0.249 4.070 4.320 -0.000 0.000 0.217 210 A C 2.023 179.585 177.584 -0.038 0.000 1.186 210 A CA 2.191 54.206 52.037 -0.037 0.000 0.624 210 A CB -0.905 18.076 19.000 -0.032 0.000 0.822 210 A HN 0.705 nan 8.150 nan 0.000 0.444 211 K N -1.041 119.341 120.400 -0.029 0.000 2.057 211 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 211 K C 2.004 178.583 176.600 -0.035 0.000 1.049 211 K CA 1.831 58.100 56.287 -0.029 0.000 0.931 211 K CB -0.296 32.192 32.500 -0.021 0.000 0.714 211 K HN 0.474 nan 8.250 nan 0.000 0.440 212 T N 1.390 115.923 114.554 -0.035 0.000 2.777 212 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 212 T C 1.808 176.476 174.700 -0.054 0.000 1.040 212 T CA 1.469 63.544 62.100 -0.042 0.000 1.141 212 T CB -0.144 68.703 68.868 -0.035 0.000 0.868 212 T HN 0.187 nan 8.240 nan 0.000 0.444 213 I N 0.895 121.431 120.570 -0.057 0.000 2.226 213 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 213 I C 2.624 178.697 176.117 -0.075 0.000 1.100 213 I CA 1.359 62.616 61.300 -0.071 0.000 1.374 213 I CB -0.389 37.562 38.000 -0.081 0.000 1.057 213 I HN 0.285 nan 8.210 nan 0.000 0.413 214 E N 0.968 121.129 120.200 -0.065 0.000 2.051 214 E HA -0.242 4.107 4.350 -0.000 0.000 0.192 214 E C 2.194 178.761 176.600 -0.055 0.000 0.991 214 E CA 1.277 57.640 56.400 -0.062 0.000 0.799 214 E CB -0.006 29.665 29.700 -0.048 0.000 0.748 214 E HN 0.374 nan 8.360 nan 0.000 0.449 215 K N 0.751 121.122 120.400 -0.049 0.000 2.032 215 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 215 K C 2.069 178.635 176.600 -0.056 0.000 1.048 215 K CA 1.398 57.657 56.287 -0.046 0.000 0.927 215 K CB -0.017 32.456 32.500 -0.045 0.000 0.712 215 K HN -0.000 nan 8.250 nan 0.000 0.441 216 K N 0.267 120.625 120.400 -0.069 0.000 2.097 216 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 216 K C 2.050 178.606 176.600 -0.072 0.000 1.050 216 K CA 0.882 57.121 56.287 -0.080 0.000 0.938 216 K CB -0.001 32.441 32.500 -0.097 0.000 0.718 216 K HN 0.076 nan 8.250 nan 0.000 0.442 217 I N 1.496 122.020 120.570 -0.076 0.000 2.286 217 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 217 I C 1.943 178.026 176.117 -0.057 0.000 1.104 217 I CA 1.373 62.625 61.300 -0.080 0.000 1.397 217 I CB -0.655 37.277 38.000 -0.114 0.000 1.072 217 I HN 0.017 nan 8.210 nan 0.000 0.417 218 K N 1.070 121.442 120.400 -0.046 0.000 2.063 218 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 218 K C 2.176 178.769 176.600 -0.012 0.000 1.048 218 K CA 1.273 57.547 56.287 -0.020 0.000 0.928 218 K CB -0.399 32.092 32.500 -0.016 0.000 0.713 218 K HN 0.098 nan 8.250 nan 0.000 0.442 219 S N 0.458 116.142 115.700 -0.027 0.000 2.522 219 S HA 0.126 4.596 4.470 -0.000 0.000 0.227 219 S C 0.456 175.039 174.600 -0.029 0.000 0.986 219 S CA 0.242 58.427 58.200 -0.026 0.000 0.929 219 S CB -0.183 62.994 63.200 -0.038 0.000 0.769 219 S HN 0.402 nan 8.310 nan 0.000 0.529 220 A N 2.048 124.847 122.820 -0.035 0.000 2.561 220 A HA 0.239 4.559 4.320 -0.000 0.000 0.251 220 A C 0.428 177.990 177.584 -0.035 0.000 1.062 220 A CA -0.036 51.978 52.037 -0.039 0.000 0.761 220 A CB -0.117 18.858 19.000 -0.041 0.000 0.986 220 A HN 0.177 nan 8.150 nan 0.000 0.510 221 V N 4.226 124.119 119.914 -0.036 0.000 2.617 221 V HA 0.185 4.305 4.120 -0.000 0.000 0.304 221 V C 1.378 177.439 176.094 -0.055 0.000 1.040 221 V CA 1.123 63.403 62.300 -0.033 0.000 1.149 221 V CB 0.154 31.959 31.823 -0.029 0.000 0.914 221 V HN 1.244 nan 8.190 nan 0.000 0.487 222 T N 2.119 116.644 114.554 -0.049 0.000 1.744 222 T HA 0.628 4.978 4.350 -0.000 0.000 0.186 222 T C -0.391 174.291 174.700 -0.031 0.000 0.723 222 T CA 0.185 62.222 62.100 -0.105 0.000 1.264 222 T CB 1.053 69.782 68.868 -0.231 0.000 3.334 222 T HN 0.713 nan 8.240 nan 0.000 0.421 223 D N -0.441 119.997 120.400 0.063 0.000 2.838 223 D HA 0.421 5.061 4.640 -0.000 0.000 0.334 223 D C -0.932 175.474 176.300 0.178 0.000 1.315 223 D CA -0.344 53.712 54.000 0.093 0.000 0.917 223 D CB 0.588 41.423 40.800 0.058 0.000 1.435 223 D HN 0.564 nan 8.370 nan 0.000 0.517 224 S N -1.650 114.110 115.700 0.099 0.000 2.449 224 S HA 0.323 4.793 4.470 -0.000 0.000 0.237 224 S C 0.132 174.740 174.600 0.013 0.000 1.214 224 S CA -0.630 57.601 58.200 0.052 0.000 1.226 224 S CB 0.054 63.267 63.200 0.021 0.000 0.904 224 S HN 0.481 nan 8.310 nan 0.000 0.490 225 E N 1.137 121.359 120.200 0.037 0.000 2.330 225 E HA 0.211 4.561 4.350 -0.000 0.000 0.200 225 E C 1.364 177.883 176.600 -0.136 0.000 0.922 225 E CA 0.439 56.835 56.400 -0.008 0.000 0.935 225 E CB 0.192 29.929 29.700 0.061 0.000 0.917 225 E HN 0.768 nan 8.360 nan 0.000 0.491 226 G N 2.002 110.554 108.800 -0.413 0.000 2.187 226 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.261 226 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.261 226 G C 0.231 174.883 174.900 -0.413 0.000 1.000 226 G CA 1.118 45.710 45.100 -0.846 0.000 0.718 226 G HN 0.213 nan 8.290 nan 0.000 0.519 227 T N 0.530 115.041 114.554 -0.073 0.000 2.779 227 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 227 T C 0.562 175.342 174.700 0.132 0.000 0.987 227 T CA -0.430 61.690 62.100 0.034 0.000 0.966 227 T CB 1.515 70.389 68.868 0.011 0.000 0.933 227 T HN 0.245 nan 8.240 nan 0.000 0.442 228 I N 4.160 124.750 120.570 0.033 0.000 2.268 228 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 228 I C 0.562 176.620 176.117 -0.098 0.000 1.125 228 I CA -0.216 61.003 61.300 -0.136 0.000 1.236 228 I CB -0.109 37.689 38.000 -0.338 0.000 1.469 228 I HN 0.278 nan 8.210 nan 0.000 0.512 229 R N 4.758 125.217 120.500 -0.069 0.000 2.673 229 R HA 0.321 4.661 4.340 -0.000 0.000 0.281 229 R C -1.568 174.731 176.300 -0.002 0.000 0.991 229 R CA -0.750 55.344 56.100 -0.011 0.000 0.896 229 R CB 2.127 32.429 30.300 0.003 0.000 1.201 229 R HN 0.306 nan 8.270 nan 0.000 0.457 230 Y N 3.300 123.571 120.300 -0.048 0.000 2.359 230 Y HA 0.194 4.744 4.550 -0.000 0.000 0.334 230 Y C -0.644 175.241 175.900 -0.024 0.000 1.058 230 Y CA 0.659 58.738 58.100 -0.035 0.000 1.244 230 Y CB 0.799 39.247 38.460 -0.020 0.000 1.187 230 Y HN 0.562 nan 8.280 nan 0.000 0.510 231 D N 6.194 126.333 120.400 -0.434 0.000 2.634 231 D HA 0.027 4.667 4.640 -0.000 0.000 0.236 231 D C 0.441 176.521 176.300 -0.367 0.000 1.323 231 D CA -0.263 53.594 54.000 -0.238 0.000 0.884 231 D CB 0.674 41.411 40.800 -0.106 0.000 1.496 231 D HN 0.743 nan 8.370 nan 0.000 0.525 232 K N 1.443 121.575 120.400 -0.447 0.000 2.077 232 K HA -0.209 4.111 4.320 -0.000 0.000 0.213 232 K C 1.483 177.990 176.600 -0.156 0.000 1.051 232 K CA 1.468 57.570 56.287 -0.308 0.000 0.929 232 K CB 0.320 32.764 32.500 -0.093 0.000 0.715 232 K HN 0.238 nan 8.250 nan 0.000 0.451 233 E N -0.393 119.752 120.200 -0.093 0.000 2.028 233 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 233 E C 1.977 178.538 176.600 -0.065 0.000 0.988 233 E CA 1.325 57.690 56.400 -0.059 0.000 0.799 233 E CB -0.164 29.518 29.700 -0.030 0.000 0.755 233 E HN 0.469 nan 8.360 nan 0.000 0.447 234 A N 0.931 123.708 122.820 -0.071 0.000 1.930 234 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 234 A C 0.991 178.531 177.584 -0.073 0.000 1.176 234 A CA 0.842 52.843 52.037 -0.059 0.000 0.632 234 A CB 0.106 19.079 19.000 -0.044 0.000 0.819 234 A HN 0.010 nan 8.150 nan 0.000 0.445 235 K N -0.159 120.170 120.400 -0.117 0.000 2.877 235 K HA 0.226 4.546 4.320 -0.000 0.000 0.176 235 K C -2.395 174.094 176.600 -0.185 0.000 1.075 235 K CA -1.659 54.548 56.287 -0.133 0.000 0.939 235 K CB 1.633 34.051 32.500 -0.136 0.000 1.237 235 K HN 0.165 nan 8.250 nan 0.000 0.607 236 P HA -0.215 nan 4.420 nan 0.000 0.215 236 P C 1.432 178.652 177.300 -0.134 0.000 1.153 236 P CA 1.476 64.490 63.100 -0.143 0.000 0.853 236 P CB 0.277 31.924 31.700 -0.089 0.000 0.788 237 G N 0.843 109.574 108.800 -0.115 0.000 2.480 237 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 237 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 237 G C 1.604 176.426 174.900 -0.129 0.000 1.200 237 G CA 0.633 45.668 45.100 -0.107 0.000 0.782 237 G HN 0.135 nan 8.290 nan 0.000 0.554 238 I N 1.606 122.055 120.570 -0.203 0.000 2.361 238 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 238 I C 2.900 178.929 176.117 -0.145 0.000 1.133 238 I CA 1.207 62.361 61.300 -0.243 0.000 1.413 238 I CB -0.920 36.852 38.000 -0.380 0.000 1.073 238 I HN 0.125 nan 8.210 nan 0.000 0.424 239 S N 0.965 116.534 115.700 -0.218 0.000 2.368 239 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 239 S C 1.792 176.400 174.600 0.014 0.000 1.029 239 S CA 1.491 59.505 58.200 -0.310 0.000 0.988 239 S CB -0.435 62.231 63.200 -0.889 0.000 0.838 239 S HN 0.457 nan 8.310 nan 0.000 0.462 240 N N 1.629 120.321 118.700 -0.013 0.000 2.120 240 N HA 0.007 4.747 4.740 -0.000 0.000 0.188 240 N C 1.533 177.106 175.510 0.106 0.000 1.024 240 N CA 1.079 54.166 53.050 0.063 0.000 0.852 240 N CB -0.445 38.050 38.487 0.013 0.000 1.003 240 N HN 0.340 nan 8.380 nan 0.000 0.424 241 L N -0.132 121.154 121.223 0.105 0.000 2.083 241 L HA -0.115 4.224 4.340 -0.000 0.000 0.209 241 L C 2.213 179.268 176.870 0.309 0.000 1.083 241 L CA 0.726 55.674 54.840 0.180 0.000 0.752 241 L CB -0.429 41.783 42.059 0.255 0.000 0.899 241 L HN 0.242 nan 8.230 nan 0.000 0.433 242 L N -0.279 121.149 121.223 0.340 0.000 2.083 242 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 242 L C 2.361 179.399 176.870 0.280 0.000 1.083 242 L CA 0.949 56.011 54.840 0.369 0.000 0.752 242 L CB -0.487 41.752 42.059 0.300 0.000 0.899 242 L HN 0.342 nan 8.230 nan 0.000 0.433 243 N N 0.074 118.926 118.700 0.254 0.000 2.188 243 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 243 N C 1.810 177.405 175.510 0.141 0.000 1.018 243 N CA 1.317 54.471 53.050 0.173 0.000 0.858 243 N CB -0.193 38.399 38.487 0.175 0.000 0.989 243 N HN 0.234 nan 8.380 nan 0.000 0.426 244 I N -0.155 120.498 120.570 0.139 0.000 2.202 244 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 244 I C 2.165 178.357 176.117 0.125 0.000 1.091 244 I CA 0.936 62.292 61.300 0.095 0.000 1.368 244 I CB -0.365 37.660 38.000 0.041 0.000 1.058 244 I HN 0.155 nan 8.210 nan 0.000 0.410 245 Y N 0.202 120.512 120.300 0.016 0.000 2.114 245 Y HA -0.362 4.188 4.550 -0.000 0.000 0.284 245 Y C 2.994 178.918 175.900 0.041 0.000 1.143 245 Y CA 1.633 59.732 58.100 -0.001 0.000 1.135 245 Y CB -0.036 38.422 38.460 -0.003 0.000 0.980 245 Y HN 0.164 nan 8.280 nan 0.000 0.499 246 S N -0.692 115.177 115.700 0.282 0.000 2.351 246 S HA -0.248 4.222 4.470 -0.000 0.000 0.220 246 S C 2.111 176.787 174.600 0.126 0.000 1.035 246 S CA 2.443 60.736 58.200 0.155 0.000 1.031 246 S CB -0.968 62.279 63.200 0.079 0.000 0.928 246 S HN 0.749 nan 8.310 nan 0.000 0.433 247 T N 0.774 115.390 114.554 0.104 0.000 2.720 247 T HA -0.022 4.328 4.350 -0.000 0.000 0.268 247 T C 1.879 176.636 174.700 0.094 0.000 1.037 247 T CA 1.573 63.718 62.100 0.076 0.000 1.144 247 T CB -0.713 68.187 68.868 0.054 0.000 0.864 247 T HN 0.427 nan 8.240 nan 0.000 0.444 248 L N 1.587 122.875 121.223 0.109 0.000 2.240 248 L HA 0.081 4.421 4.340 -0.000 0.000 0.211 248 L C 3.091 180.014 176.870 0.088 0.000 1.106 248 L CA 1.247 56.144 54.840 0.094 0.000 0.793 248 L CB -0.501 41.578 42.059 0.033 0.000 0.927 248 L HN 0.506 nan 8.230 nan 0.000 0.446 249 S N -1.187 114.594 115.700 0.135 0.000 2.486 249 S HA 0.159 4.629 4.470 -0.000 0.000 0.220 249 S C 1.644 176.316 174.600 0.120 0.000 1.011 249 S CA 0.516 58.807 58.200 0.152 0.000 0.921 249 S CB 0.694 64.077 63.200 0.306 0.000 0.785 249 S HN 0.473 nan 8.310 nan 0.000 0.517 250 G N 0.699 109.561 108.800 0.105 0.000 2.199 250 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 250 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 250 G C -0.103 174.835 174.900 0.064 0.000 0.982 250 G CA 0.191 45.335 45.100 0.072 0.000 0.632 250 G HN 0.615 nan 8.290 nan 0.000 0.529 251 Q N 0.960 120.809 119.800 0.082 0.000 2.299 251 Q HA 0.534 4.873 4.340 -0.000 0.000 0.246 251 Q C 0.859 176.878 176.000 0.032 0.000 0.935 251 Q CA 0.281 56.115 55.803 0.051 0.000 0.887 251 Q CB 1.391 30.156 28.738 0.046 0.000 1.223 251 Q HN 0.605 nan 8.270 nan 0.000 0.439 252 S N 1.707 117.414 115.700 0.011 0.000 2.614 252 S HA 0.158 4.627 4.470 -0.000 0.000 0.265 252 S C 1.297 175.889 174.600 -0.014 0.000 1.303 252 S CA -0.709 57.488 58.200 -0.005 0.000 1.000 252 S CB 0.503 63.697 63.200 -0.011 0.000 0.935 252 S HN 0.597 nan 8.310 nan 0.000 0.551 253 I N 1.090 121.641 120.570 -0.032 0.000 2.208 253 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 253 I C 2.650 178.761 176.117 -0.009 0.000 1.097 253 I CA 1.605 62.888 61.300 -0.030 0.000 1.363 253 I CB -1.461 36.476 38.000 -0.105 0.000 1.051 253 I HN 0.827 nan 8.210 nan 0.000 0.413 254 E N 0.754 120.944 120.200 -0.016 0.000 2.051 254 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 254 E C 2.087 178.688 176.600 0.002 0.000 0.991 254 E CA 1.140 57.538 56.400 -0.004 0.000 0.799 254 E CB 0.031 29.726 29.700 -0.008 0.000 0.748 254 E HN 0.495 nan 8.360 nan 0.000 0.449 255 E N 0.411 120.609 120.200 -0.003 0.000 2.049 255 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 255 E C 2.270 178.871 176.600 0.002 0.000 1.007 255 E CA 1.114 57.511 56.400 -0.004 0.000 0.809 255 E CB -0.122 29.575 29.700 -0.005 0.000 0.749 255 E HN 0.223 nan 8.360 nan 0.000 0.450 256 L N 0.693 121.917 121.223 0.001 0.000 2.083 256 L HA -0.194 4.145 4.340 -0.000 0.000 0.209 256 L C 2.352 179.312 176.870 0.150 0.000 1.083 256 L CA 1.164 56.034 54.840 0.049 0.000 0.752 256 L CB -0.345 41.671 42.059 -0.072 0.000 0.899 256 L HN 0.116 nan 8.230 nan 0.000 0.433 257 E N -0.104 120.138 120.200 0.070 0.000 2.110 257 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 257 E C 2.401 179.040 176.600 0.066 0.000 0.988 257 E CA 0.963 57.400 56.400 0.062 0.000 0.804 257 E CB 0.035 29.756 29.700 0.034 0.000 0.745 257 E HN 0.422 nan 8.360 nan 0.000 0.458 258 R N 0.444 120.966 120.500 0.036 0.000 2.073 258 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 258 R C 2.487 178.779 176.300 -0.013 0.000 1.120 258 R CA 1.247 57.354 56.100 0.011 0.000 0.967 258 R CB -0.297 30.000 30.300 -0.004 0.000 0.862 258 R HN 0.196 nan 8.270 nan 0.000 0.436 259 Q N 0.162 119.938 119.800 -0.040 0.000 2.234 259 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 259 Q C 0.401 176.204 176.000 -0.329 0.000 0.980 259 Q CA 1.605 57.291 55.803 -0.196 0.000 0.869 259 Q CB 0.093 28.673 28.738 -0.264 0.000 0.912 259 Q HN 0.429 nan 8.270 nan 0.000 0.436 260 Y N 0.300 120.613 120.300 0.023 0.000 2.636 260 Y HA 0.310 4.860 4.550 -0.000 0.000 0.260 260 Y C -0.396 175.511 175.900 0.011 0.000 1.177 260 Y CA -0.584 57.542 58.100 0.043 0.000 1.209 260 Y CB 0.516 39.019 38.460 0.072 0.000 1.166 260 Y HN 0.105 nan 8.280 nan 0.000 0.531 261 E N 0.297 120.547 120.200 0.083 0.000 2.480 261 E HA 0.223 4.573 4.350 -0.000 0.000 0.258 261 E C 1.313 177.938 176.600 0.041 0.000 0.984 261 E CA 1.291 57.719 56.400 0.047 0.000 0.930 261 E CB 0.133 29.843 29.700 0.017 0.000 0.936 261 E HN 0.618 nan 8.360 nan 0.000 0.466 262 G N 3.841 112.661 108.800 0.033 0.000 2.245 262 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 262 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 262 G C 0.092 175.014 174.900 0.037 0.000 0.985 262 G CA 0.611 45.724 45.100 0.021 0.000 0.625 262 G HN 0.509 nan 8.290 nan 0.000 0.536 263 K N 0.693 121.145 120.400 0.088 0.000 2.107 263 K HA 0.544 4.864 4.320 -0.000 0.000 0.251 263 K C 0.920 177.576 176.600 0.093 0.000 1.012 263 K CA -0.061 56.307 56.287 0.135 0.000 0.920 263 K CB 1.035 33.706 32.500 0.285 0.000 1.033 263 K HN 0.261 nan 8.250 nan 0.000 0.478 264 G N -0.211 108.641 108.800 0.087 0.000 2.511 264 G HA2 0.175 4.135 3.960 -0.000 0.000 0.316 264 G HA3 0.175 4.135 3.960 -0.000 0.000 0.316 264 G C 0.229 175.228 174.900 0.164 0.000 1.210 264 G CA -0.518 44.577 45.100 -0.009 0.000 0.969 264 G HN 0.715 nan 8.290 nan 0.000 0.492 265 Y N 0.208 120.542 120.300 0.057 0.000 2.333 265 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 265 Y C 2.842 178.831 175.900 0.148 0.000 1.144 265 Y CA 0.272 58.432 58.100 0.100 0.000 1.228 265 Y CB 0.108 38.602 38.460 0.057 0.000 0.985 265 Y HN 0.604 nan 8.280 nan 0.000 0.542 266 G N -0.073 108.876 108.800 0.248 0.000 2.459 266 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 266 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 266 G C 1.763 176.765 174.900 0.170 0.000 1.183 266 G CA 1.164 46.365 45.100 0.168 0.000 0.776 266 G HN 0.329 nan 8.290 nan 0.000 0.552 267 V N -0.025 120.012 119.914 0.205 0.000 2.358 267 V HA -0.060 4.060 4.120 -0.000 0.000 0.246 267 V C 2.324 178.589 176.094 0.285 0.000 1.047 267 V CA 2.174 64.613 62.300 0.232 0.000 1.035 267 V CB -0.479 31.502 31.823 0.264 0.000 0.658 267 V HN 0.317 nan 8.190 nan 0.000 0.452 268 F N 1.548 121.565 119.950 0.113 0.000 2.069 268 F HA -0.188 4.338 4.527 -0.000 0.000 0.298 268 F C 2.370 178.148 175.800 -0.037 0.000 1.113 268 F CA 2.509 60.431 58.000 -0.131 0.000 1.214 268 F CB -0.448 38.411 39.000 -0.236 0.000 0.978 268 F HN 0.112 nan 8.300 nan 0.000 0.474 269 K N 0.000 120.395 120.400 -0.009 0.000 2.097 269 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 269 K C 2.292 178.806 176.600 -0.144 0.000 1.049 269 K CA 1.182 57.392 56.287 -0.129 0.000 0.933 269 K CB -0.562 31.946 32.500 0.014 0.000 0.717 269 K HN 0.371 nan 8.250 nan 0.000 0.442 270 A N 1.831 124.624 122.820 -0.045 0.000 1.898 270 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 270 A C 1.590 179.124 177.584 -0.082 0.000 1.181 270 A CA 1.821 53.833 52.037 -0.042 0.000 0.620 270 A CB -0.329 18.682 19.000 0.019 0.000 0.819 270 A HN 0.162 nan 8.150 nan 0.000 0.442 271 D N -0.511 119.850 120.400 -0.064 0.000 2.117 271 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 271 D C 1.844 177.938 176.300 -0.343 0.000 0.982 271 D CA 1.048 55.012 54.000 -0.059 0.000 0.828 271 D CB -0.372 40.552 40.800 0.207 0.000 0.967 271 D HN 0.328 nan 8.370 nan 0.000 0.464 272 L N 1.182 122.066 121.223 -0.564 0.000 2.017 272 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 272 L C 2.102 178.689 176.870 -0.472 0.000 1.073 272 L CA 1.860 56.209 54.840 -0.818 0.000 0.745 272 L CB -1.038 40.548 42.059 -0.788 0.000 0.894 272 L HN -0.020 nan 8.230 nan 0.000 0.432 273 A N -0.977 121.658 122.820 -0.309 0.000 1.940 273 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 273 A C 2.269 179.744 177.584 -0.182 0.000 1.176 273 A CA 1.881 53.794 52.037 -0.206 0.000 0.631 273 A CB -0.743 18.171 19.000 -0.142 0.000 0.814 273 A HN 0.616 nan 8.150 nan 0.000 0.446 274 Q N -0.093 119.602 119.800 -0.176 0.000 2.119 274 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 274 Q C 1.828 177.735 176.000 -0.156 0.000 0.972 274 Q CA 2.094 57.818 55.803 -0.131 0.000 0.847 274 Q CB -0.665 28.018 28.738 -0.091 0.000 0.903 274 Q HN 0.325 nan 8.270 nan 0.000 0.433 275 V N -0.469 119.300 119.914 -0.242 0.000 2.343 275 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 275 V C 2.265 178.242 176.094 -0.196 0.000 1.051 275 V CA 1.604 63.760 62.300 -0.240 0.000 1.036 275 V CB -0.498 31.073 31.823 -0.421 0.000 0.654 275 V HN 0.271 nan 8.190 nan 0.000 0.451 276 V N -0.233 119.551 119.914 -0.216 0.000 2.343 276 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 276 V C 2.169 178.173 176.094 -0.150 0.000 1.051 276 V CA 2.192 64.385 62.300 -0.177 0.000 1.036 276 V CB -0.539 31.183 31.823 -0.169 0.000 0.654 276 V HN 0.439 nan 8.190 nan 0.000 0.451 277 I N -0.213 120.280 120.570 -0.128 0.000 2.226 277 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 277 I C 2.555 178.618 176.117 -0.090 0.000 1.100 277 I CA 1.577 62.817 61.300 -0.100 0.000 1.374 277 I CB -0.287 37.665 38.000 -0.080 0.000 1.057 277 I HN 0.342 nan 8.210 nan 0.000 0.413 278 E N -0.089 120.058 120.200 -0.089 0.000 2.110 278 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 278 E C 2.098 178.654 176.600 -0.072 0.000 0.988 278 E CA 1.795 58.155 56.400 -0.066 0.000 0.804 278 E CB 0.005 29.669 29.700 -0.059 0.000 0.745 278 E HN 0.470 nan 8.360 nan 0.000 0.458 279 T N 0.993 115.484 114.554 -0.106 0.000 2.732 279 T HA -0.063 4.287 4.350 -0.000 0.000 0.261 279 T C 1.898 176.491 174.700 -0.179 0.000 1.040 279 T CA 0.748 62.762 62.100 -0.143 0.000 1.145 279 T CB -0.118 68.631 68.868 -0.199 0.000 0.866 279 T HN 0.091 nan 8.240 nan 0.000 0.427 280 L N 0.495 121.607 121.223 -0.184 0.000 2.156 280 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 280 L C 2.825 179.635 176.870 -0.099 0.000 1.095 280 L CA 0.968 55.703 54.840 -0.174 0.000 0.770 280 L CB -0.570 41.385 42.059 -0.173 0.000 0.914 280 L HN 0.168 nan 8.230 nan 0.000 0.439 281 R N 0.775 121.236 120.500 -0.065 0.000 2.094 281 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 281 R C -0.379 175.923 176.300 0.003 0.000 1.137 281 R CA 2.180 58.267 56.100 -0.022 0.000 0.943 281 R CB -1.121 29.168 30.300 -0.018 0.000 0.850 281 R HN 0.250 nan 8.270 nan 0.000 0.433 282 P HA -0.133 nan 4.420 nan 0.000 0.219 282 P C 1.349 178.671 177.300 0.036 0.000 1.150 282 P CA 1.366 64.477 63.100 0.019 0.000 0.814 282 P CB -0.097 31.609 31.700 0.011 0.000 0.787 283 I N -0.073 120.499 120.570 0.003 0.000 2.179 283 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 283 I C 2.816 178.962 176.117 0.049 0.000 1.088 283 I CA 1.607 62.915 61.300 0.014 0.000 1.357 283 I CB -0.756 37.196 38.000 -0.079 0.000 1.051 283 I HN -0.057 nan 8.210 nan 0.000 0.409 284 Q N 0.259 120.066 119.800 0.011 0.000 2.084 284 Q HA -0.224 4.115 4.340 -0.000 0.000 0.202 284 Q C 2.122 178.231 176.000 0.183 0.000 0.978 284 Q CA 1.286 57.112 55.803 0.040 0.000 0.844 284 Q CB -0.091 28.676 28.738 0.049 0.000 0.898 284 Q HN 0.406 nan 8.270 nan 0.000 0.426 285 E N 0.665 120.973 120.200 0.180 0.000 2.106 285 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 285 E C 1.860 178.577 176.600 0.196 0.000 0.984 285 E CA 0.966 57.496 56.400 0.216 0.000 0.806 285 E CB -0.154 29.622 29.700 0.127 0.000 0.750 285 E HN 0.303 nan 8.360 nan 0.000 0.458 286 R N -0.322 120.277 120.500 0.165 0.000 2.092 286 R HA -0.122 4.217 4.340 -0.000 0.000 0.231 286 R C 2.366 178.867 176.300 0.335 0.000 1.119 286 R CA 1.241 57.453 56.100 0.187 0.000 0.970 286 R CB -0.492 29.933 30.300 0.209 0.000 0.864 286 R HN 0.256 nan 8.270 nan 0.000 0.440 287 Y N 1.108 121.499 120.300 0.152 0.000 2.128 287 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 287 Y C 1.926 177.852 175.900 0.043 0.000 1.154 287 Y CA 1.966 60.115 58.100 0.081 0.000 1.149 287 Y CB -0.381 38.006 38.460 -0.122 0.000 0.976 287 Y HN 0.147 nan 8.280 nan 0.000 0.505 288 H N -2.330 116.809 119.070 0.116 0.000 2.421 288 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 288 H C 1.969 177.274 175.328 -0.038 0.000 1.087 288 H CA 1.648 57.675 56.048 -0.035 0.000 1.330 288 H CB -0.255 29.564 29.762 0.095 0.000 1.388 288 H HN 0.535 nan 8.280 nan 0.000 0.526 289 H N -0.627 118.456 119.070 0.023 0.000 2.299 289 H HA -0.091 4.465 4.556 -0.000 0.000 0.302 289 H C 0.475 175.732 175.328 -0.118 0.000 1.078 289 H CA 0.850 56.844 56.048 -0.090 0.000 1.323 289 H CB -0.046 29.600 29.762 -0.194 0.000 1.381 289 H HN 0.259 nan 8.280 nan 0.000 0.498 293 S N 0.457 116.093 115.700 -0.107 0.000 2.549 293 S HA 0.207 4.677 4.470 -0.000 0.000 0.297 293 S C 0.854 175.457 174.600 0.005 0.000 1.115 293 S CA -0.458 57.682 58.200 -0.100 0.000 1.059 293 S CB 1.167 64.276 63.200 -0.153 0.000 1.046 293 S HN 0.167 nan 8.310 nan 0.000 0.506 294 E N 1.783 121.982 120.200 -0.001 0.000 2.358 294 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 294 E C 0.951 177.598 176.600 0.078 0.000 1.010 294 E CA 0.447 56.865 56.400 0.030 0.000 0.856 294 E CB 0.095 29.803 29.700 0.014 0.000 0.795 294 E HN 0.617 nan 8.360 nan 0.000 0.504 295 E N 1.002 121.268 120.200 0.110 0.000 2.268 295 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 295 E C 2.038 178.838 176.600 0.333 0.000 0.995 295 E CA 0.318 56.843 56.400 0.208 0.000 0.836 295 E CB -0.287 29.535 29.700 0.203 0.000 0.763 295 E HN 0.181 nan 8.360 nan 0.000 0.491 296 L N 2.040 123.472 121.223 0.348 0.000 2.012 296 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 296 L C 1.557 178.482 176.870 0.092 0.000 1.073 296 L CA 1.966 56.948 54.840 0.238 0.000 0.748 296 L CB -0.599 41.571 42.059 0.185 0.000 0.891 296 L HN -0.061 nan 8.230 nan 0.000 0.431 297 D N -0.908 119.541 120.400 0.082 0.000 2.178 297 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 297 D C 2.337 178.666 176.300 0.048 0.000 0.974 297 D CA 0.939 54.967 54.000 0.047 0.000 0.841 297 D CB 0.020 40.843 40.800 0.038 0.000 0.953 297 D HN 0.350 nan 8.370 nan 0.000 0.478 298 R N 0.246 120.788 120.500 0.070 0.000 2.092 298 R HA -0.060 4.279 4.340 -0.000 0.000 0.231 298 R C 2.424 178.757 176.300 0.056 0.000 1.119 298 R CA 0.489 56.627 56.100 0.063 0.000 0.970 298 R CB -0.192 30.154 30.300 0.076 0.000 0.864 298 R HN 0.032 nan 8.270 nan 0.000 0.440 299 V N 1.309 121.261 119.914 0.064 0.000 2.295 299 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 299 V C 2.231 178.323 176.094 -0.004 0.000 1.049 299 V CA 1.699 64.012 62.300 0.021 0.000 1.024 299 V CB -0.364 31.436 31.823 -0.038 0.000 0.648 299 V HN 0.294 nan 8.190 nan 0.000 0.447 300 L N -0.369 120.850 121.223 -0.005 0.000 2.083 300 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 300 L C 2.369 179.259 176.870 0.034 0.000 1.083 300 L CA 1.512 56.357 54.840 0.007 0.000 0.752 300 L CB -0.761 41.298 42.059 0.000 0.000 0.899 300 L HN 0.331 nan 8.230 nan 0.000 0.433 301 D N 0.194 120.612 120.400 0.029 0.000 2.092 301 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 301 D C 2.159 178.474 176.300 0.025 0.000 0.994 301 D CA 1.281 55.298 54.000 0.029 0.000 0.828 301 D CB -0.083 40.733 40.800 0.027 0.000 0.963 301 D HN 0.377 nan 8.370 nan 0.000 0.450 302 E N 0.030 120.241 120.200 0.020 0.000 2.110 302 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 302 E C 2.178 178.778 176.600 -0.000 0.000 0.988 302 E CA 0.966 57.372 56.400 0.009 0.000 0.804 302 E CB -0.208 29.498 29.700 0.009 0.000 0.745 302 E HN 0.288 nan 8.360 nan 0.000 0.458 303 G N 1.502 110.308 108.800 0.010 0.000 2.404 303 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 303 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 303 G C 1.744 176.642 174.900 -0.004 0.000 1.174 303 G CA 0.867 45.977 45.100 0.016 0.000 0.780 303 G HN 0.341 nan 8.290 nan 0.000 0.537 304 A N 0.423 123.274 122.820 0.052 0.000 1.933 304 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 304 A C 2.190 179.762 177.584 -0.021 0.000 1.175 304 A CA 2.030 54.087 52.037 0.033 0.000 0.628 304 A CB -0.376 18.675 19.000 0.084 0.000 0.814 304 A HN 0.360 nan 8.150 nan 0.000 0.444 305 E N 0.461 120.657 120.200 -0.007 0.000 2.051 305 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 305 E C 2.018 178.608 176.600 -0.016 0.000 0.991 305 E CA 1.882 58.278 56.400 -0.007 0.000 0.799 305 E CB -0.167 29.533 29.700 0.000 0.000 0.748 305 E HN 0.510 nan 8.360 nan 0.000 0.449 306 K N 0.688 121.075 120.400 -0.022 0.000 2.057 306 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 306 K C 1.964 178.576 176.600 0.019 0.000 1.050 306 K CA 1.668 57.957 56.287 0.003 0.000 0.935 306 K CB -0.646 31.854 32.500 0.001 0.000 0.715 306 K HN 0.101 nan 8.250 nan 0.000 0.439 307 A N 1.188 123.951 122.820 -0.096 0.000 1.908 307 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 307 A C 2.053 179.615 177.584 -0.037 0.000 1.181 307 A CA 1.889 53.816 52.037 -0.183 0.000 0.627 307 A CB -0.814 17.594 19.000 -0.986 0.000 0.818 307 A HN 0.458 nan 8.150 nan 0.000 0.445 308 N N -0.455 118.213 118.700 -0.053 0.000 2.120 308 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 308 N C 1.931 177.422 175.510 -0.031 0.000 1.024 308 N CA 1.225 54.263 53.050 -0.021 0.000 0.852 308 N CB -0.327 38.156 38.487 -0.007 0.000 1.003 308 N HN 0.500 nan 8.380 nan 0.000 0.424 309 R N 0.392 120.880 120.500 -0.019 0.000 2.081 309 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 309 R C 2.191 178.468 176.300 -0.039 0.000 1.131 309 R CA 0.938 57.027 56.100 -0.020 0.000 0.960 309 R CB -0.231 30.068 30.300 -0.002 0.000 0.856 309 R HN 0.064 nan 8.270 nan 0.000 0.436 310 V N 0.502 120.397 119.914 -0.031 0.000 2.323 310 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 310 V C 2.380 178.328 176.094 -0.244 0.000 1.041 310 V CA 1.856 64.104 62.300 -0.087 0.000 1.025 310 V CB -0.589 31.225 31.823 -0.014 0.000 0.656 310 V HN 0.368 nan 8.190 nan 0.000 0.451 311 A N -0.770 121.856 122.820 -0.325 0.000 1.930 311 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 311 A C 2.491 179.912 177.584 -0.271 0.000 1.175 311 A CA 2.013 53.759 52.037 -0.486 0.000 0.627 311 A CB -0.687 18.028 19.000 -0.474 0.000 0.815 311 A HN 0.438 nan 8.150 nan 0.000 0.443 312 S N -0.517 115.088 115.700 -0.159 0.000 2.382 312 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 312 S C 1.213 175.750 174.600 -0.106 0.000 1.027 312 S CA 1.208 59.344 58.200 -0.106 0.000 0.991 312 S CB -0.252 62.910 63.200 -0.065 0.000 0.823 312 S HN 0.733 nan 8.310 nan 0.000 0.469 316 R N 1.417 121.870 120.500 -0.078 0.000 2.083 316 R HA -0.068 4.272 4.340 -0.000 0.000 0.237 316 R C 1.185 177.449 176.300 -0.059 0.000 1.137 316 R CA 1.421 57.485 56.100 -0.059 0.000 0.951 316 R CB -0.040 30.227 30.300 -0.055 0.000 0.851 316 R HN 0.433 nan 8.270 nan 0.000 0.434 320 Q N 2.037 121.819 119.800 -0.030 0.000 2.124 320 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 320 Q C 1.027 177.006 176.000 -0.035 0.000 0.977 320 Q CA 1.348 57.132 55.803 -0.031 0.000 0.850 320 Q CB 0.041 28.762 28.738 -0.028 0.000 0.901 320 Q HN 0.181 nan 8.270 nan 0.000 0.429 324 L N 0.808 122.008 121.223 -0.039 0.000 2.473 324 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 324 L C 1.798 178.658 176.870 -0.017 0.000 1.215 324 L CA 1.150 55.979 54.840 -0.018 0.000 0.823 324 L CB 0.500 42.556 42.059 -0.005 0.000 1.099 324 L HN 0.528 nan 8.230 nan 0.000 0.483 325 G N 2.123 110.916 108.800 -0.013 0.000 2.583 325 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 325 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 325 G C 0.005 174.896 174.900 -0.015 0.000 1.203 325 G CA 0.202 45.293 45.100 -0.015 0.000 0.987 325 G HN 0.657 nan 8.290 nan 0.000 0.554 326 R N 0.000 120.490 120.500 -0.017 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 326 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535