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 2fv2_1_B DATA FIRST_RESID 4 DATA SEQUENCE EKIYQWINEL SSPETRENAL LELSKKRESV PDLAPMLWHS FGTIAALLQE DATA SEQUENCE IVNIYPSINP PTLTAHQSNR VCNALALLQC VASHPETRSA FLAAHIPLFL DATA SEQUENCE YPFLHTVSKT RPFEYLRLTS LGVIGALVKT DEQEVINFLL TTEIIPLCLR DATA SEQUENCE IMESGSELSK TVATFILQKI LLDDTGLAYI CQTYERFSHV AMILGKMVLQ DATA SEQUENCE LSKEPSARLL KHVVRCYLRL SDNPRAREAL RQCLPDQLKD TTFAQVLKDD DATA SEQUENCE TTTKRWLAQL VKNLQE 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.589 176.600 -0.019 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 4 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 5 K N 0.813 121.115 120.400 -0.163 0.000 2.217 5 K HA 0.077 4.405 4.320 0.013 0.000 0.202 5 K C 1.886 178.183 176.600 -0.505 0.000 1.051 5 K CA 0.777 56.741 56.287 -0.538 0.000 0.952 5 K CB 0.096 32.104 32.500 -0.819 0.000 0.736 5 K HN -0.055 nan 8.250 nan 0.000 0.453 6 I N 0.168 120.695 120.570 -0.071 0.000 2.179 6 I HA -0.266 3.911 4.170 0.013 0.000 0.242 6 I C 1.744 177.880 176.117 0.031 0.000 1.088 6 I CA 1.549 62.907 61.300 0.097 0.000 1.357 6 I CB -0.470 37.525 38.000 -0.009 0.000 1.051 6 I HN 0.095 nan 8.210 nan 0.000 0.409 7 Y N 0.266 120.554 120.300 -0.020 0.000 2.274 7 Y HA -0.244 4.312 4.550 0.010 0.000 0.290 7 Y C 2.681 178.567 175.900 -0.022 0.000 1.145 7 Y CA 1.541 59.635 58.100 -0.010 0.000 1.203 7 Y CB -0.893 37.547 38.460 -0.035 0.000 0.984 7 Y HN 0.289 nan 8.280 nan 0.000 0.533 8 Q N -0.388 119.443 119.800 0.051 0.000 1.993 8 Q HA -0.205 4.143 4.340 0.013 0.000 0.202 8 Q C 1.922 177.945 176.000 0.038 0.000 0.984 8 Q CA 1.996 57.770 55.803 -0.049 0.000 0.837 8 Q CB -0.393 28.197 28.738 -0.248 0.000 0.902 8 Q HN 0.497 nan 8.270 nan 0.000 0.423 9 W N 0.854 122.179 121.300 0.042 0.000 2.335 9 W HA -0.164 4.497 4.660 0.002 0.000 0.311 9 W C 2.157 178.683 176.519 0.012 0.000 1.213 9 W CA 0.629 57.987 57.345 0.021 0.000 1.274 9 W CB -0.844 28.623 29.460 0.012 0.000 1.148 9 W HN 0.280 nan 8.180 nan 0.000 0.498 10 I N 0.546 121.262 120.570 0.242 0.000 2.248 10 I HA -0.374 3.803 4.170 0.013 0.000 0.248 10 I C 2.344 178.522 176.117 0.103 0.000 1.107 10 I CA 1.518 62.895 61.300 0.128 0.000 1.373 10 I CB -0.631 37.406 38.000 0.061 0.000 1.055 10 I HN 0.014 nan 8.210 nan 0.000 0.418 11 N N 0.838 119.602 118.700 0.107 0.000 2.354 11 N HA -0.129 4.619 4.740 0.013 0.000 0.179 11 N C 1.442 176.996 175.510 0.074 0.000 1.021 11 N CA 0.926 54.023 53.050 0.077 0.000 0.887 11 N CB 0.129 38.657 38.487 0.069 0.000 0.974 11 N HN 0.461 nan 8.380 nan 0.000 0.437 12 E N 0.124 120.390 120.200 0.109 0.000 2.482 12 E HA 0.004 4.362 4.350 0.013 0.000 0.196 12 E C 1.681 178.330 176.600 0.081 0.000 1.047 12 E CA 0.004 56.467 56.400 0.105 0.000 0.869 12 E CB 0.230 30.029 29.700 0.164 0.000 0.836 12 E HN 0.364 nan 8.360 nan 0.000 0.520 13 L N 0.815 122.081 121.223 0.072 0.000 2.156 13 L HA -0.089 4.259 4.340 0.013 0.000 0.208 13 L C 2.009 178.892 176.870 0.020 0.000 1.095 13 L CA 0.887 55.751 54.840 0.040 0.000 0.770 13 L CB -0.159 41.920 42.059 0.034 0.000 0.914 13 L HN 0.100 nan 8.230 nan 0.000 0.439 14 S N -1.796 113.916 115.700 0.020 0.000 2.906 14 S HA 0.134 4.612 4.470 0.013 0.000 0.234 14 S C 0.375 174.980 174.600 0.009 0.000 0.973 14 S CA -0.438 57.765 58.200 0.006 0.000 1.036 14 S CB -0.214 62.986 63.200 0.001 0.000 0.798 14 S HN 0.181 nan 8.310 nan 0.000 0.498 15 S N 2.913 118.623 115.700 0.016 0.000 2.750 15 S HA 0.365 4.843 4.470 0.013 0.000 0.276 15 S C -2.130 172.481 174.600 0.017 0.000 1.165 15 S CA -1.040 57.170 58.200 0.017 0.000 1.047 15 S CB 2.266 65.481 63.200 0.025 0.000 1.056 15 S HN 0.104 nan 8.310 nan 0.000 0.481 16 P HA -0.191 nan 4.420 nan 0.000 0.218 16 P C 1.163 178.473 177.300 0.017 0.000 1.146 16 P CA 1.082 64.189 63.100 0.011 0.000 0.813 16 P CB 0.401 32.105 31.700 0.007 0.000 0.778 17 E N 0.158 120.370 120.200 0.020 0.000 2.110 17 E HA -0.112 4.246 4.350 0.013 0.000 0.193 17 E C 1.545 178.164 176.600 0.031 0.000 0.988 17 E CA 2.001 58.415 56.400 0.023 0.000 0.804 17 E CB -0.340 29.373 29.700 0.022 0.000 0.745 17 E HN 0.368 nan 8.360 nan 0.000 0.458 18 T N -3.052 111.525 114.554 0.038 0.000 3.044 18 T HA 0.239 4.596 4.350 0.013 0.000 0.260 18 T C 1.585 176.316 174.700 0.052 0.000 1.019 18 T CA -0.196 61.937 62.100 0.055 0.000 0.921 18 T CB 0.501 69.412 68.868 0.073 0.000 1.053 18 T HN -0.012 nan 8.240 nan 0.000 0.533 19 R N 1.791 122.311 120.500 0.032 0.000 2.062 19 R HA -0.031 4.316 4.340 0.013 0.000 0.231 19 R C 2.382 178.681 176.300 -0.001 0.000 1.136 19 R CA 1.658 57.769 56.100 0.018 0.000 0.948 19 R CB -0.268 30.037 30.300 0.007 0.000 0.845 19 R HN 0.517 nan 8.270 nan 0.000 0.430 20 E N 0.219 120.418 120.200 -0.001 0.000 2.097 20 E HA -0.291 4.067 4.350 0.013 0.000 0.196 20 E C 1.741 178.317 176.600 -0.040 0.000 1.000 20 E CA 1.654 58.044 56.400 -0.017 0.000 0.804 20 E CB -0.224 29.482 29.700 0.009 0.000 0.740 20 E HN 0.467 nan 8.360 nan 0.000 0.454 21 N N -0.364 118.322 118.700 -0.024 0.000 2.142 21 N HA -0.168 4.580 4.740 0.013 0.000 0.186 21 N C 1.898 177.311 175.510 -0.162 0.000 1.023 21 N CA 1.089 54.106 53.050 -0.054 0.000 0.852 21 N CB -0.093 38.404 38.487 0.017 0.000 0.998 21 N HN 0.172 nan 8.380 nan 0.000 0.424 22 A N 1.605 124.366 122.820 -0.099 0.000 1.933 22 A HA -0.078 4.250 4.320 0.013 0.000 0.218 22 A C 2.326 179.779 177.584 -0.218 0.000 1.175 22 A CA 0.815 52.754 52.037 -0.164 0.000 0.628 22 A CB -0.665 18.370 19.000 0.058 0.000 0.814 22 A HN 0.322 nan 8.150 nan 0.000 0.444 23 L N -1.260 119.884 121.223 -0.131 0.000 2.017 23 L HA -0.193 4.155 4.340 0.013 0.000 0.208 23 L C 2.592 179.364 176.870 -0.164 0.000 1.073 23 L CA 1.416 56.187 54.840 -0.114 0.000 0.745 23 L CB -0.567 41.447 42.059 -0.075 0.000 0.894 23 L HN 0.472 nan 8.230 nan 0.000 0.432 24 L N -0.316 120.796 121.223 -0.184 0.000 2.012 24 L HA -0.214 4.134 4.340 0.013 0.000 0.210 24 L C 2.632 179.326 176.870 -0.294 0.000 1.073 24 L CA 1.799 56.523 54.840 -0.193 0.000 0.748 24 L CB -0.495 41.468 42.059 -0.160 0.000 0.891 24 L HN 0.177 nan 8.230 nan 0.000 0.431 25 E N -0.268 119.624 120.200 -0.513 0.000 2.047 25 E HA -0.163 4.195 4.350 0.013 0.000 0.191 25 E C 2.290 178.511 176.600 -0.632 0.000 0.987 25 E CA 1.570 57.464 56.400 -0.843 0.000 0.799 25 E CB -0.421 28.088 29.700 -1.986 0.000 0.752 25 E HN 0.535 nan 8.360 nan 0.000 0.449 26 L N 1.350 122.296 121.223 -0.461 0.000 2.201 26 L HA -0.134 4.214 4.340 0.013 0.000 0.212 26 L C 2.601 179.402 176.870 -0.115 0.000 1.105 26 L CA 1.227 55.957 54.840 -0.183 0.000 0.775 26 L CB -0.597 41.417 42.059 -0.074 0.000 0.913 26 L HN 0.112 nan 8.230 nan 0.000 0.440 27 S N 1.076 116.699 115.700 -0.130 0.000 2.355 27 S HA -0.212 4.265 4.470 0.013 0.000 0.222 27 S C 1.919 176.481 174.600 -0.064 0.000 1.031 27 S CA 1.160 59.315 58.200 -0.075 0.000 0.993 27 S CB -0.399 62.760 63.200 -0.069 0.000 0.859 27 S HN 0.548 nan 8.310 nan 0.000 0.453 28 K N 1.233 121.579 120.400 -0.091 0.000 2.217 28 K HA 0.110 4.438 4.320 0.013 0.000 0.202 28 K C 1.985 178.559 176.600 -0.043 0.000 1.051 28 K CA 1.003 57.253 56.287 -0.062 0.000 0.952 28 K CB -0.185 32.271 32.500 -0.074 0.000 0.736 28 K HN 0.299 nan 8.250 nan 0.000 0.453 29 K N 1.351 121.718 120.400 -0.055 0.000 2.444 29 K HA 0.040 4.368 4.320 0.013 0.000 0.193 29 K C 1.992 178.600 176.600 0.012 0.000 1.024 29 K CA -0.105 56.180 56.287 -0.003 0.000 1.077 29 K CB 0.145 32.661 32.500 0.026 0.000 0.833 29 K HN 0.163 nan 8.250 nan 0.000 0.517 30 R N 1.517 122.014 120.500 -0.004 0.000 2.097 30 R HA -0.205 4.143 4.340 0.013 0.000 0.236 30 R C 1.241 177.549 176.300 0.014 0.000 1.135 30 R CA 2.237 58.340 56.100 0.005 0.000 0.934 30 R CB -0.117 30.182 30.300 -0.002 0.000 0.846 30 R HN 0.256 nan 8.270 nan 0.000 0.431 31 E N 0.220 120.426 120.200 0.009 0.000 2.209 31 E HA -0.155 4.203 4.350 0.013 0.000 0.196 31 E C 1.699 178.310 176.600 0.018 0.000 0.993 31 E CA 1.489 57.896 56.400 0.011 0.000 0.819 31 E CB -0.039 29.665 29.700 0.006 0.000 0.745 31 E HN 0.537 nan 8.360 nan 0.000 0.477 32 S N -0.129 115.586 115.700 0.025 0.000 2.575 32 S HA 0.105 4.583 4.470 0.013 0.000 0.215 32 S C 0.588 175.212 174.600 0.039 0.000 0.966 32 S CA -0.400 57.820 58.200 0.033 0.000 0.911 32 S CB 0.510 63.735 63.200 0.041 0.000 0.780 32 S HN -0.054 nan 8.310 nan 0.000 0.514 33 V N 4.217 124.153 119.914 0.037 0.000 2.305 33 V HA 0.318 4.445 4.120 0.013 0.000 0.275 33 V C -1.176 174.941 176.094 0.038 0.000 1.020 33 V CA -1.811 60.510 62.300 0.036 0.000 0.811 33 V CB 1.156 32.997 31.823 0.030 0.000 1.031 33 V HN 0.166 nan 8.190 nan 0.000 0.439 34 P HA -0.199 nan 4.420 nan 0.000 0.212 34 P C 0.404 177.774 177.300 0.118 0.000 1.174 34 P CA 1.704 64.843 63.100 0.065 0.000 0.934 34 P CB 0.153 31.886 31.700 0.056 0.000 0.791 35 D N -0.335 120.124 120.400 0.098 0.000 3.110 35 D HA 0.087 4.734 4.640 0.013 0.000 0.254 35 D C 1.229 177.507 176.300 -0.037 0.000 1.283 35 D CA -0.551 53.492 54.000 0.072 0.000 0.944 35 D CB -0.325 40.501 40.800 0.044 0.000 1.066 35 D HN 0.036 nan 8.370 nan 0.000 0.496 36 L N 0.971 122.191 121.223 -0.004 0.000 2.109 36 L HA 0.118 4.466 4.340 0.013 0.000 0.207 36 L C 2.158 179.009 176.870 -0.032 0.000 1.086 36 L CA 1.490 56.316 54.840 -0.025 0.000 0.760 36 L CB -0.566 41.497 42.059 0.007 0.000 0.910 36 L HN 0.222 nan 8.230 nan 0.000 0.437 37 A N 0.488 123.274 122.820 -0.056 0.000 1.865 37 A HA -0.126 4.202 4.320 0.013 0.000 0.217 37 A C 0.082 177.620 177.584 -0.076 0.000 1.191 37 A CA 2.123 54.115 52.037 -0.076 0.000 0.623 37 A CB -2.081 16.834 19.000 -0.142 0.000 0.826 37 A HN 0.442 nan 8.150 nan 0.000 0.444 38 P HA -0.090 nan 4.420 nan 0.000 0.219 38 P C 1.629 178.950 177.300 0.035 0.000 1.150 38 P CA 1.168 64.209 63.100 -0.098 0.000 0.814 38 P CB -0.148 31.425 31.700 -0.212 0.000 0.787 39 M N -1.582 118.003 119.600 -0.026 0.000 2.099 39 M HA -0.111 4.377 4.480 0.013 0.000 0.262 39 M C 1.994 178.330 176.300 0.061 0.000 1.067 39 M CA 1.769 57.054 55.300 -0.026 0.000 1.124 39 M CB -0.886 31.632 32.600 -0.136 0.000 1.353 39 M HN -0.078 nan 8.290 nan 0.000 0.410 40 L N -1.423 119.845 121.223 0.075 0.000 2.056 40 L HA -0.202 4.146 4.340 0.013 0.000 0.207 40 L C 2.367 179.331 176.870 0.158 0.000 1.078 40 L CA 0.997 55.900 54.840 0.106 0.000 0.749 40 L CB -0.647 41.483 42.059 0.119 0.000 0.901 40 L HN 0.566 nan 8.230 nan 0.000 0.433 41 W N 0.273 121.598 121.300 0.041 0.000 2.800 41 W HA -0.143 4.527 4.660 0.017 0.000 0.249 41 W C 2.277 178.830 176.519 0.056 0.000 1.294 41 W CA 0.930 58.318 57.345 0.071 0.000 1.402 41 W CB -0.094 29.408 29.460 0.071 0.000 1.126 41 W HN 0.354 nan 8.180 nan 0.000 0.652 42 H N 0.525 119.636 119.070 0.069 0.000 2.492 42 H HA -0.107 4.456 4.556 0.012 0.000 0.296 42 H C 0.152 175.366 175.328 -0.191 0.000 1.095 42 H CA 1.889 57.921 56.048 -0.027 0.000 1.281 42 H CB 0.061 29.815 29.762 -0.014 0.000 1.374 42 H HN -0.110 nan 8.280 nan 0.000 0.545 43 S N -0.994 114.491 115.700 -0.358 0.000 2.619 43 S HA 0.214 4.692 4.470 0.013 0.000 0.280 43 S C 0.235 174.608 174.600 -0.379 0.000 1.150 43 S CA -0.819 57.092 58.200 -0.482 0.000 0.978 43 S CB -0.119 62.898 63.200 -0.304 0.000 1.041 43 S HN 0.132 nan 8.310 nan 0.000 0.485 44 F N 3.277 123.002 119.950 -0.376 0.000 2.250 44 F HA 0.074 4.608 4.527 0.011 0.000 0.301 44 F C 2.500 178.130 175.800 -0.283 0.000 1.077 44 F CA 1.300 59.056 58.000 -0.406 0.000 1.348 44 F CB -1.201 37.620 39.000 -0.299 0.000 1.040 44 F HN 0.738 nan 8.300 nan 0.000 0.509 45 G N -0.550 108.216 108.800 -0.057 0.000 2.440 45 G HA2 -0.246 3.722 3.960 0.013 0.000 0.218 45 G HA3 -0.246 3.722 3.960 0.013 0.000 0.218 45 G C 1.732 176.591 174.900 -0.068 0.000 1.154 45 G CA 1.569 46.635 45.100 -0.057 0.000 0.767 45 G HN 0.347 nan 8.290 nan 0.000 0.552 46 T N 1.635 116.139 114.554 -0.084 0.000 2.777 46 T HA -0.053 4.305 4.350 0.013 0.000 0.266 46 T C 2.356 177.016 174.700 -0.067 0.000 1.040 46 T CA 0.882 62.948 62.100 -0.056 0.000 1.141 46 T CB -0.053 68.794 68.868 -0.035 0.000 0.868 46 T HN 0.090 nan 8.240 nan 0.000 0.444 47 I N 1.940 122.437 120.570 -0.122 0.000 2.179 47 I HA -0.093 4.085 4.170 0.013 0.000 0.242 47 I C 2.974 179.004 176.117 -0.144 0.000 1.088 47 I CA 1.068 62.286 61.300 -0.137 0.000 1.357 47 I CB -1.747 36.065 38.000 -0.314 0.000 1.051 47 I HN 0.186 nan 8.210 nan 0.000 0.409 48 A N 1.005 123.738 122.820 -0.144 0.000 1.908 48 A HA -0.176 4.152 4.320 0.013 0.000 0.218 48 A C 2.572 180.083 177.584 -0.122 0.000 1.181 48 A CA 2.265 54.217 52.037 -0.142 0.000 0.627 48 A CB -0.824 18.119 19.000 -0.097 0.000 0.818 48 A HN 0.434 nan 8.150 nan 0.000 0.445 49 A N -0.422 122.347 122.820 -0.084 0.000 1.902 49 A HA -0.013 4.315 4.320 0.013 0.000 0.217 49 A C 2.159 179.702 177.584 -0.068 0.000 1.181 49 A CA 1.447 53.446 52.037 -0.062 0.000 0.623 49 A CB -0.560 18.418 19.000 -0.037 0.000 0.818 49 A HN 0.478 nan 8.150 nan 0.000 0.443 50 L N -0.700 120.483 121.223 -0.067 0.000 2.093 50 L HA -0.140 4.207 4.340 0.013 0.000 0.208 50 L C 2.419 179.229 176.870 -0.100 0.000 1.085 50 L CA 0.862 55.671 54.840 -0.052 0.000 0.755 50 L CB -0.436 41.616 42.059 -0.012 0.000 0.904 50 L HN 0.372 nan 8.230 nan 0.000 0.435 51 L N -0.879 120.233 121.223 -0.185 0.000 2.217 51 L HA -0.178 4.170 4.340 0.013 0.000 0.211 51 L C 2.588 179.306 176.870 -0.252 0.000 1.107 51 L CA 0.511 55.153 54.840 -0.330 0.000 0.783 51 L CB -0.337 41.370 42.059 -0.587 0.000 0.919 51 L HN 0.267 nan 8.230 nan 0.000 0.442 52 Q N 0.478 120.178 119.800 -0.167 0.000 2.096 52 Q HA -0.225 4.123 4.340 0.013 0.000 0.204 52 Q C 2.086 178.024 176.000 -0.103 0.000 0.982 52 Q CA 1.619 57.353 55.803 -0.116 0.000 0.850 52 Q CB -0.011 28.682 28.738 -0.074 0.000 0.901 52 Q HN 0.319 nan 8.270 nan 0.000 0.422 53 E N -0.098 120.053 120.200 -0.081 0.000 2.085 53 E HA -0.177 4.181 4.350 0.013 0.000 0.194 53 E C 2.108 178.680 176.600 -0.048 0.000 0.994 53 E CA 1.279 57.647 56.400 -0.053 0.000 0.801 53 E CB -0.252 29.428 29.700 -0.034 0.000 0.743 53 E HN 0.491 nan 8.360 nan 0.000 0.453 54 I N 0.266 120.800 120.570 -0.060 0.000 2.202 54 I HA -0.212 3.966 4.170 0.013 0.000 0.242 54 I C 2.533 178.467 176.117 -0.306 0.000 1.091 54 I CA 0.545 61.843 61.300 -0.004 0.000 1.368 54 I CB -0.186 37.805 38.000 -0.015 0.000 1.058 54 I HN -0.072 nan 8.210 nan 0.000 0.410 55 V N 1.243 120.902 119.914 -0.426 0.000 2.407 55 V HA -0.312 3.816 4.120 0.013 0.000 0.248 55 V C 1.748 177.620 176.094 -0.370 0.000 1.055 55 V CA 2.205 64.126 62.300 -0.633 0.000 1.049 55 V CB -0.799 30.909 31.823 -0.192 0.000 0.662 55 V HN 0.492 nan 8.190 nan 0.000 0.455 56 N N -0.296 118.308 118.700 -0.161 0.000 2.635 56 N HA -0.079 4.668 4.740 0.013 0.000 0.191 56 N C 1.204 176.708 175.510 -0.011 0.000 1.155 56 N CA 0.504 53.523 53.050 -0.051 0.000 0.927 56 N CB 0.055 38.525 38.487 -0.029 0.000 0.976 56 N HN 0.388 nan 8.380 nan 0.000 0.448 57 I N -0.499 120.056 120.570 -0.024 0.000 3.462 57 I HA -0.044 4.133 4.170 0.013 0.000 0.290 57 I C 1.107 177.400 176.117 0.293 0.000 1.236 57 I CA 0.418 61.781 61.300 0.105 0.000 1.418 57 I CB -0.862 37.207 38.000 0.116 0.000 1.102 57 I HN 0.099 nan 8.210 nan 0.000 0.441 58 Y N 1.747 122.227 120.300 0.301 0.000 2.193 58 Y HA -0.116 4.444 4.550 0.016 0.000 0.285 58 Y C -0.243 175.773 175.900 0.194 0.000 1.166 58 Y CA 0.857 59.115 58.100 0.263 0.000 1.181 58 Y CB -2.492 36.070 38.460 0.170 0.000 0.976 58 Y HN 0.236 nan 8.280 nan 0.000 0.520 59 P HA -0.044 nan 4.420 nan 0.000 0.230 59 P C 1.181 178.591 177.300 0.183 0.000 1.158 59 P CA 1.500 64.719 63.100 0.198 0.000 0.769 59 P CB 0.069 31.854 31.700 0.141 0.000 0.807 60 S N -1.163 114.666 115.700 0.215 0.000 2.558 60 S HA 0.124 4.602 4.470 0.013 0.000 0.217 60 S C 0.930 175.740 174.600 0.350 0.000 0.975 60 S CA 0.113 58.437 58.200 0.208 0.000 0.912 60 S CB -0.361 62.907 63.200 0.114 0.000 0.776 60 S HN 0.124 nan 8.310 nan 0.000 0.526 61 I N 2.919 123.698 120.570 0.348 0.000 2.713 61 I HA 0.123 4.301 4.170 0.013 0.000 0.300 61 I C -0.230 175.996 176.117 0.181 0.000 1.009 61 I CA -0.838 60.648 61.300 0.311 0.000 1.305 61 I CB 0.349 38.518 38.000 0.282 0.000 1.430 61 I HN 0.229 nan 8.210 nan 0.000 0.546 62 N N 4.104 122.864 118.700 0.100 0.000 2.773 62 N HA -0.165 4.583 4.740 0.013 0.000 0.313 62 N C -2.424 173.132 175.510 0.077 0.000 1.167 62 N CA -0.181 52.907 53.050 0.064 0.000 0.732 62 N CB -1.114 37.390 38.487 0.028 0.000 1.024 62 N HN 0.326 nan 8.380 nan 0.000 0.570 63 P HA 0.255 nan 4.420 nan 0.000 0.275 63 P C -2.731 174.649 177.300 0.134 0.000 1.227 63 P CA -1.400 61.749 63.100 0.080 0.000 0.781 63 P CB 0.576 32.318 31.700 0.069 0.000 0.906 64 P HA 0.109 nan 4.420 nan 0.000 0.274 64 P C 0.538 178.042 177.300 0.340 0.000 1.291 64 P CA 0.260 63.550 63.100 0.316 0.000 0.815 64 P CB -0.105 31.688 31.700 0.156 0.000 0.897 65 T N -0.114 114.615 114.554 0.291 0.000 3.111 65 T HA 0.160 4.518 4.350 0.013 0.000 0.284 65 T C 0.412 175.115 174.700 0.005 0.000 0.983 65 T CA -0.392 61.788 62.100 0.132 0.000 0.900 65 T CB -0.416 68.507 68.868 0.093 0.000 1.132 65 T HN 0.055 nan 8.240 nan 0.000 0.531 66 L N 4.671 125.797 121.223 -0.162 0.000 2.640 66 L HA 0.294 4.642 4.340 0.013 0.000 0.280 66 L C 0.529 177.232 176.870 -0.279 0.000 1.229 66 L CA 0.866 55.447 54.840 -0.433 0.000 0.919 66 L CB 0.162 41.475 42.059 -1.244 0.000 1.168 66 L HN 0.547 nan 8.230 nan 0.000 0.496 67 T N 1.980 116.434 114.554 -0.168 0.000 2.943 67 T HA 0.669 5.027 4.350 0.013 0.000 0.284 67 T C 1.170 175.812 174.700 -0.097 0.000 1.015 67 T CA -0.372 61.674 62.100 -0.091 0.000 1.042 67 T CB 1.494 70.352 68.868 -0.016 0.000 1.055 67 T HN 0.749 nan 8.240 nan 0.000 0.500 68 A N 0.719 123.499 122.820 -0.066 0.000 1.917 68 A HA -0.213 4.115 4.320 0.013 0.000 0.219 68 A C 2.247 179.794 177.584 -0.062 0.000 1.182 68 A CA 2.088 54.079 52.037 -0.078 0.000 0.633 68 A CB -1.515 17.447 19.000 -0.063 0.000 0.819 68 A HN 1.084 nan 8.150 nan 0.000 0.448 69 H N -0.423 118.595 119.070 -0.086 0.000 2.357 69 H HA -0.089 4.473 4.556 0.010 0.000 0.301 69 H C 2.079 177.365 175.328 -0.071 0.000 1.082 69 H CA 1.951 57.956 56.048 -0.072 0.000 1.342 69 H CB -0.068 29.660 29.762 -0.057 0.000 1.389 69 H HN 0.661 nan 8.280 nan 0.000 0.511 70 Q N -0.166 119.587 119.800 -0.078 0.000 2.119 70 Q HA -0.109 4.239 4.340 0.013 0.000 0.201 70 Q C 2.628 178.520 176.000 -0.179 0.000 0.972 70 Q CA 1.415 57.142 55.803 -0.127 0.000 0.847 70 Q CB 0.015 28.708 28.738 -0.074 0.000 0.903 70 Q HN 0.241 nan 8.270 nan 0.000 0.433 71 S N 0.698 116.296 115.700 -0.170 0.000 2.355 71 S HA -0.127 4.351 4.470 0.013 0.000 0.222 71 S C 1.674 176.245 174.600 -0.049 0.000 1.031 71 S CA 1.093 59.215 58.200 -0.129 0.000 0.993 71 S CB -0.134 63.012 63.200 -0.090 0.000 0.859 71 S HN 0.361 nan 8.310 nan 0.000 0.453 72 N N 1.092 119.736 118.700 -0.094 0.000 2.223 72 N HA -0.108 4.640 4.740 0.013 0.000 0.185 72 N C 1.913 177.357 175.510 -0.109 0.000 1.016 72 N CA 0.890 53.897 53.050 -0.073 0.000 0.863 72 N CB -0.416 37.979 38.487 -0.154 0.000 0.983 72 N HN 0.501 nan 8.380 nan 0.000 0.429 73 R N 0.904 121.274 120.500 -0.216 0.000 2.062 73 R HA -0.030 4.317 4.340 0.013 0.000 0.231 73 R C 2.155 178.393 176.300 -0.104 0.000 1.136 73 R CA 1.008 56.989 56.100 -0.198 0.000 0.948 73 R CB -0.537 29.594 30.300 -0.281 0.000 0.845 73 R HN 0.004 nan 8.270 nan 0.000 0.430 74 V N 0.420 120.277 119.914 -0.095 0.000 2.427 74 V HA -0.237 3.891 4.120 0.013 0.000 0.248 74 V C 2.078 178.163 176.094 -0.015 0.000 1.051 74 V CA 1.980 64.250 62.300 -0.049 0.000 1.048 74 V CB -0.300 31.478 31.823 -0.074 0.000 0.666 74 V HN 0.637 nan 8.190 nan 0.000 0.456 75 C N 0.820 120.109 119.300 -0.017 0.000 2.419 75 C HA -0.086 4.382 4.460 0.013 0.000 0.281 75 C C 2.498 177.498 174.990 0.017 0.000 1.336 75 C CA 1.206 60.228 59.018 0.007 0.000 1.770 75 C CB -1.721 26.062 27.740 0.072 0.000 1.929 75 C HN 0.693 nan 8.230 nan 0.000 0.509 76 N N 1.299 120.000 118.700 0.001 0.000 2.188 76 N HA -0.065 4.683 4.740 0.013 0.000 0.184 76 N C 1.863 177.369 175.510 -0.006 0.000 1.018 76 N CA 1.610 54.652 53.050 -0.013 0.000 0.858 76 N CB -0.450 38.009 38.487 -0.047 0.000 0.989 76 N HN 0.550 nan 8.380 nan 0.000 0.426 77 A N 1.061 123.881 122.820 0.000 0.000 1.930 77 A HA 0.008 4.336 4.320 0.013 0.000 0.217 77 A C 2.348 179.964 177.584 0.053 0.000 1.175 77 A CA 0.668 52.715 52.037 0.018 0.000 0.627 77 A CB -0.548 18.460 19.000 0.014 0.000 0.815 77 A HN 0.184 nan 8.150 nan 0.000 0.443 78 L N -0.778 120.483 121.223 0.064 0.000 2.046 78 L HA -0.194 4.153 4.340 0.013 0.000 0.208 78 L C 3.106 180.017 176.870 0.070 0.000 1.077 78 L CA 1.029 55.926 54.840 0.095 0.000 0.747 78 L CB -0.644 41.469 42.059 0.091 0.000 0.896 78 L HN 0.446 nan 8.230 nan 0.000 0.432 79 A N 0.279 123.120 122.820 0.036 0.000 1.908 79 A HA -0.188 4.140 4.320 0.013 0.000 0.218 79 A C 2.243 179.843 177.584 0.027 0.000 1.181 79 A CA 1.510 53.560 52.037 0.021 0.000 0.627 79 A CB -0.648 18.357 19.000 0.008 0.000 0.818 79 A HN 0.380 nan 8.150 nan 0.000 0.445 80 L N -0.942 120.302 121.223 0.036 0.000 2.109 80 L HA -0.101 4.247 4.340 0.013 0.000 0.207 80 L C 2.515 179.433 176.870 0.081 0.000 1.086 80 L CA 0.759 55.626 54.840 0.046 0.000 0.760 80 L CB -0.502 41.582 42.059 0.041 0.000 0.910 80 L HN 0.377 nan 8.230 nan 0.000 0.437 81 L N -0.415 120.881 121.223 0.121 0.000 2.093 81 L HA -0.224 4.124 4.340 0.013 0.000 0.208 81 L C 2.684 179.607 176.870 0.088 0.000 1.085 81 L CA 1.149 56.121 54.840 0.221 0.000 0.755 81 L CB -0.367 41.878 42.059 0.310 0.000 0.904 81 L HN 0.390 nan 8.230 nan 0.000 0.435 82 Q N 0.049 119.873 119.800 0.040 0.000 2.084 82 Q HA -0.262 4.086 4.340 0.013 0.000 0.202 82 Q C 2.585 178.519 176.000 -0.111 0.000 0.978 82 Q CA 2.311 58.085 55.803 -0.050 0.000 0.844 82 Q CB -0.167 28.567 28.738 -0.005 0.000 0.898 82 Q HN 0.754 nan 8.270 nan 0.000 0.426 83 C N -1.775 117.496 119.300 -0.049 0.000 2.432 83 C HA 0.090 4.558 4.460 0.013 0.000 0.280 83 C C 2.329 177.280 174.990 -0.065 0.000 1.353 83 C CA 0.141 59.136 59.018 -0.039 0.000 1.766 83 C CB -0.941 26.802 27.740 0.005 0.000 1.924 83 C HN 0.352 nan 8.230 nan 0.000 0.509 84 V N 1.786 121.648 119.914 -0.087 0.000 2.667 84 V HA -0.007 4.121 4.120 0.013 0.000 0.252 84 V C 3.064 178.907 176.094 -0.418 0.000 1.065 84 V CA 1.914 64.147 62.300 -0.112 0.000 1.083 84 V CB -1.027 30.863 31.823 0.113 0.000 0.692 84 V HN 0.705 nan 8.190 nan 0.000 0.468 85 A N -0.826 121.564 122.820 -0.717 0.000 2.067 85 A HA -0.064 4.264 4.320 0.013 0.000 0.217 85 A C 2.406 179.714 177.584 -0.460 0.000 1.156 85 A CA 1.630 53.034 52.037 -1.055 0.000 0.683 85 A CB -0.222 18.083 19.000 -1.159 0.000 0.808 85 A HN 0.494 nan 8.150 nan 0.000 0.455 86 S N -1.315 114.227 115.700 -0.264 0.000 2.387 86 S HA 0.028 4.506 4.470 0.013 0.000 0.221 86 S C 0.877 175.417 174.600 -0.099 0.000 1.041 86 S CA -0.061 58.052 58.200 -0.144 0.000 0.959 86 S CB -0.446 62.699 63.200 -0.091 0.000 0.843 86 S HN 0.759 nan 8.310 nan 0.000 0.488 87 H N 3.821 122.801 119.070 -0.151 0.000 3.140 87 H HA 0.003 4.567 4.556 0.014 0.000 0.316 87 H C -1.591 173.661 175.328 -0.128 0.000 0.986 87 H CA -0.576 55.402 56.048 -0.116 0.000 1.397 87 H CB 0.899 30.601 29.762 -0.100 0.000 1.377 87 H HN 0.073 nan 8.280 nan 0.000 0.585 88 P HA -0.114 nan 4.420 nan 0.000 0.233 88 P C 0.824 178.155 177.300 0.051 0.000 1.167 88 P CA 1.040 64.113 63.100 -0.045 0.000 0.770 88 P CB 0.340 31.979 31.700 -0.102 0.000 0.837 89 E N 0.283 120.652 120.200 0.282 0.000 2.299 89 E HA -0.048 4.310 4.350 0.013 0.000 0.193 89 E C 1.378 177.946 176.600 -0.054 0.000 0.998 89 E CA 1.341 57.828 56.400 0.145 0.000 0.851 89 E CB 0.216 30.031 29.700 0.192 0.000 0.795 89 E HN 0.266 nan 8.360 nan 0.000 0.492 90 T N -2.787 111.695 114.554 -0.120 0.000 2.955 90 T HA 0.116 4.474 4.350 0.013 0.000 0.251 90 T C 1.729 176.200 174.700 -0.380 0.000 1.002 90 T CA -0.154 61.720 62.100 -0.376 0.000 0.970 90 T CB -0.086 68.532 68.868 -0.417 0.000 1.091 90 T HN -0.012 nan 8.240 nan 0.000 0.495 91 R N 1.658 122.018 120.500 -0.233 0.000 2.153 91 R HA -0.133 4.214 4.340 0.013 0.000 0.252 91 R C 2.021 178.220 176.300 -0.168 0.000 1.158 91 R CA 2.061 58.028 56.100 -0.222 0.000 0.975 91 R CB -0.584 29.614 30.300 -0.169 0.000 0.871 91 R HN 0.402 nan 8.270 nan 0.000 0.450 92 S N -0.108 115.493 115.700 -0.165 0.000 2.387 92 S HA -0.019 4.459 4.470 0.013 0.000 0.226 92 S C 1.890 176.399 174.600 -0.151 0.000 1.026 92 S CA 0.915 59.036 58.200 -0.131 0.000 0.972 92 S CB 0.028 63.175 63.200 -0.089 0.000 0.814 92 S HN 0.583 nan 8.310 nan 0.000 0.477 93 A N 0.683 123.350 122.820 -0.254 0.000 1.968 93 A HA 0.039 4.367 4.320 0.013 0.000 0.217 93 A C 1.831 179.266 177.584 -0.247 0.000 1.169 93 A CA 0.897 52.789 52.037 -0.241 0.000 0.638 93 A CB -0.766 17.977 19.000 -0.427 0.000 0.812 93 A HN 0.496 nan 8.150 nan 0.000 0.446 94 F N 0.476 120.068 119.950 -0.597 0.000 2.161 94 F HA -0.136 4.398 4.527 0.012 0.000 0.300 94 F C 1.794 177.435 175.800 -0.265 0.000 1.089 94 F CA 1.691 59.472 58.000 -0.365 0.000 1.282 94 F CB -0.070 38.723 39.000 -0.346 0.000 1.010 94 F HN 0.143 nan 8.300 nan 0.000 0.485 95 L N -0.594 120.538 121.223 -0.152 0.000 2.179 95 L HA -0.033 4.315 4.340 0.013 0.000 0.208 95 L C 2.673 179.286 176.870 -0.430 0.000 1.096 95 L CA 0.837 55.395 54.840 -0.470 0.000 0.779 95 L CB -0.903 40.918 42.059 -0.396 0.000 0.922 95 L HN 0.176 nan 8.230 nan 0.000 0.443 96 A N -0.046 122.662 122.820 -0.185 0.000 2.067 96 A HA 0.006 4.334 4.320 0.013 0.000 0.219 96 A C 2.228 179.855 177.584 0.072 0.000 1.158 96 A CA 1.404 53.405 52.037 -0.060 0.000 0.661 96 A CB -0.385 18.625 19.000 0.017 0.000 0.801 96 A HN 0.358 nan 8.150 nan 0.000 0.452 97 A N -1.958 120.895 122.820 0.056 0.000 2.275 97 A HA 0.360 4.688 4.320 0.013 0.000 0.212 97 A C 0.691 178.393 177.584 0.197 0.000 1.201 97 A CA 0.533 52.664 52.037 0.157 0.000 0.843 97 A CB -0.569 18.534 19.000 0.172 0.000 0.873 97 A HN 0.648 nan 8.150 nan 0.000 0.492 98 H N -1.187 117.832 119.070 -0.086 0.000 2.822 98 H HA -0.175 4.388 4.556 0.012 0.000 0.295 98 H C 1.135 176.380 175.328 -0.138 0.000 1.151 98 H CA 0.687 56.715 56.048 -0.032 0.000 1.151 98 H CB -1.924 27.883 29.762 0.076 0.000 1.343 98 H HN 0.439 nan 8.280 nan 0.000 0.382 99 I N -0.400 120.026 120.570 -0.239 0.000 2.185 99 I HA -0.204 3.974 4.170 0.013 0.000 0.246 99 I C -0.358 175.692 176.117 -0.111 0.000 1.088 99 I CA 1.682 62.846 61.300 -0.228 0.000 1.347 99 I CB -1.941 35.470 38.000 -0.983 0.000 1.041 99 I HN 0.294 nan 8.210 nan 0.000 0.415 100 P HA -0.145 nan 4.420 nan 0.000 0.218 100 P C 2.197 179.451 177.300 -0.078 0.000 1.146 100 P CA 1.129 64.270 63.100 0.068 0.000 0.813 100 P CB -0.062 31.775 31.700 0.228 0.000 0.778 101 L N -2.791 118.262 121.223 -0.283 0.000 2.191 101 L HA -0.150 4.197 4.340 0.013 0.000 0.212 101 L C 2.013 178.655 176.870 -0.381 0.000 1.103 101 L CA 1.188 55.644 54.840 -0.640 0.000 0.769 101 L CB -0.759 40.991 42.059 -0.516 0.000 0.908 101 L HN -0.033 nan 8.230 nan 0.000 0.438 102 F N -0.369 119.509 119.950 -0.121 0.000 2.451 102 F HA -0.162 4.375 4.527 0.016 0.000 0.299 102 F C 2.007 177.751 175.800 -0.094 0.000 1.101 102 F CA 0.834 58.811 58.000 -0.038 0.000 1.436 102 F CB -0.134 38.856 39.000 -0.017 0.000 1.074 102 F HN 0.016 nan 8.300 nan 0.000 0.553 103 L N -2.067 119.229 121.223 0.121 0.000 2.529 103 L HA -0.069 4.278 4.340 0.013 0.000 0.223 103 L C 1.767 178.787 176.870 0.251 0.000 1.113 103 L CA 0.359 55.258 54.840 0.098 0.000 0.861 103 L CB -0.754 41.495 42.059 0.316 0.000 1.012 103 L HN 0.226 nan 8.230 nan 0.000 0.461 104 Y N 0.929 121.233 120.300 0.007 0.000 2.274 104 Y HA -0.151 4.407 4.550 0.013 0.000 0.290 104 Y C -0.058 175.921 175.900 0.132 0.000 1.145 104 Y CA 0.384 58.525 58.100 0.069 0.000 1.203 104 Y CB -1.138 37.361 38.460 0.066 0.000 0.984 104 Y HN 0.249 nan 8.280 nan 0.000 0.533 105 P HA -0.193 nan 4.420 nan 0.000 0.217 105 P C 1.059 178.566 177.300 0.345 0.000 1.150 105 P CA 1.630 64.803 63.100 0.122 0.000 0.832 105 P CB -0.256 31.339 31.700 -0.176 0.000 0.787 106 F N -0.823 119.305 119.950 0.297 0.000 2.075 106 F HA -0.156 4.377 4.527 0.011 0.000 0.297 106 F C 2.157 178.065 175.800 0.181 0.000 1.113 106 F CA 0.509 58.670 58.000 0.268 0.000 1.218 106 F CB -0.998 38.160 39.000 0.262 0.000 0.984 106 F HN -0.229 nan 8.300 nan 0.000 0.472 107 L N -0.626 120.794 121.223 0.328 0.000 2.349 107 L HA -0.243 4.104 4.340 0.013 0.000 0.220 107 L C 2.128 178.998 176.870 0.000 0.000 1.130 107 L CA 0.843 55.743 54.840 0.100 0.000 0.791 107 L CB -0.746 41.278 42.059 -0.059 0.000 0.918 107 L HN 0.317 nan 8.230 nan 0.000 0.444 108 H N -0.274 118.837 119.070 0.069 0.000 2.535 108 H HA 0.035 4.599 4.556 0.013 0.000 0.273 108 H C 1.094 176.424 175.328 0.003 0.000 0.983 108 H CA 0.770 56.829 56.048 0.019 0.000 1.238 108 H CB 0.121 29.893 29.762 0.016 0.000 1.412 108 H HN 0.355 nan 8.280 nan 0.000 0.562 109 T N -0.738 113.890 114.554 0.124 0.000 2.856 109 T HA 0.200 4.558 4.350 0.013 0.000 0.306 109 T C 1.467 176.122 174.700 -0.075 0.000 1.062 109 T CA 0.117 62.190 62.100 -0.044 0.000 1.083 109 T CB 1.425 70.168 68.868 -0.208 0.000 0.984 109 T HN 0.053 nan 8.240 nan 0.000 0.542 110 V N -1.913 117.914 119.914 -0.145 0.000 3.398 110 V HA 0.371 4.499 4.120 0.013 0.000 0.298 110 V C 0.963 176.992 176.094 -0.109 0.000 1.496 110 V CA -0.120 62.127 62.300 -0.088 0.000 1.044 110 V CB -0.391 31.403 31.823 -0.049 0.000 0.880 110 V HN 0.997 nan 8.190 nan 0.000 0.443 111 S N 1.605 117.160 115.700 -0.242 0.000 2.546 111 S HA 0.114 4.592 4.470 0.013 0.000 0.290 111 S C 0.880 175.487 174.600 0.012 0.000 1.290 111 S CA 0.179 58.282 58.200 -0.161 0.000 1.069 111 S CB 0.547 63.527 63.200 -0.366 0.000 0.846 111 S HN 0.620 nan 8.310 nan 0.000 0.495 112 K N 2.427 122.861 120.400 0.056 0.000 2.404 112 K HA 0.039 4.367 4.320 0.013 0.000 0.194 112 K C 0.773 177.444 176.600 0.118 0.000 1.023 112 K CA 0.156 56.493 56.287 0.083 0.000 1.094 112 K CB -0.131 32.401 32.500 0.054 0.000 0.841 112 K HN 0.853 nan 8.250 nan 0.000 0.523 113 T N -1.290 113.366 114.554 0.168 0.000 2.932 113 T HA 0.083 4.440 4.350 0.013 0.000 0.312 113 T C 1.128 175.916 174.700 0.146 0.000 1.071 113 T CA -0.349 61.842 62.100 0.152 0.000 1.128 113 T CB 1.197 70.177 68.868 0.186 0.000 0.984 113 T HN 0.117 nan 8.240 nan 0.000 0.549 114 R N 2.281 122.833 120.500 0.086 0.000 2.117 114 R HA -0.077 4.271 4.340 0.013 0.000 0.243 114 R C -0.714 175.627 176.300 0.070 0.000 1.143 114 R CA 1.645 57.788 56.100 0.072 0.000 0.968 114 R CB -1.593 28.721 30.300 0.023 0.000 0.863 114 R HN 0.579 nan 8.270 nan 0.000 0.444 115 P HA -0.169 nan 4.420 nan 0.000 0.215 115 P C 0.891 178.142 177.300 -0.081 0.000 1.157 115 P CA 1.445 64.491 63.100 -0.090 0.000 0.868 115 P CB -0.070 31.499 31.700 -0.219 0.000 0.788 116 F N -0.599 119.373 119.950 0.037 0.000 2.163 116 F HA -0.138 4.398 4.527 0.014 0.000 0.297 116 F C 2.553 178.376 175.800 0.039 0.000 1.094 116 F CA 1.008 59.022 58.000 0.024 0.000 1.290 116 F CB -0.560 38.459 39.000 0.031 0.000 1.017 116 F HN -0.103 nan 8.300 nan 0.000 0.483 117 E N 0.027 120.378 120.200 0.251 0.000 2.070 117 E HA -0.315 4.043 4.350 0.013 0.000 0.197 117 E C 2.011 178.702 176.600 0.151 0.000 1.004 117 E CA 1.724 58.226 56.400 0.170 0.000 0.805 117 E CB -0.730 29.055 29.700 0.140 0.000 0.744 117 E HN 0.485 nan 8.360 nan 0.000 0.451 118 Y N 0.057 120.375 120.300 0.031 0.000 2.224 118 Y HA -0.148 4.409 4.550 0.012 0.000 0.289 118 Y C 2.019 177.914 175.900 -0.009 0.000 1.146 118 Y CA 1.619 59.720 58.100 0.001 0.000 1.182 118 Y CB -0.416 38.026 38.460 -0.029 0.000 0.983 118 Y HN 0.246 nan 8.280 nan 0.000 0.524 119 L N 0.558 121.775 121.223 -0.010 0.000 2.017 119 L HA -0.163 4.184 4.340 0.013 0.000 0.208 119 L C 2.425 179.255 176.870 -0.067 0.000 1.073 119 L CA 1.857 56.618 54.840 -0.131 0.000 0.745 119 L CB -0.758 41.192 42.059 -0.182 0.000 0.894 119 L HN 0.084 nan 8.230 nan 0.000 0.432 120 R N -1.109 119.414 120.500 0.038 0.000 2.081 120 R HA -0.145 4.202 4.340 0.013 0.000 0.235 120 R C 2.193 178.503 176.300 0.017 0.000 1.131 120 R CA 1.627 57.774 56.100 0.078 0.000 0.960 120 R CB -0.557 29.803 30.300 0.100 0.000 0.856 120 R HN 0.419 nan 8.270 nan 0.000 0.436 121 L N 0.309 121.507 121.223 -0.043 0.000 2.017 121 L HA -0.155 4.193 4.340 0.013 0.000 0.208 121 L C 1.756 178.554 176.870 -0.119 0.000 1.073 121 L CA 2.077 56.873 54.840 -0.072 0.000 0.745 121 L CB -0.875 41.132 42.059 -0.087 0.000 0.894 121 L HN 0.108 nan 8.230 nan 0.000 0.432 122 T N -0.850 113.552 114.554 -0.255 0.000 2.788 122 T HA -0.131 4.227 4.350 0.013 0.000 0.268 122 T C 1.963 176.640 174.700 -0.039 0.000 1.044 122 T CA 1.539 63.502 62.100 -0.228 0.000 1.139 122 T CB -0.322 68.310 68.868 -0.394 0.000 0.867 122 T HN 0.420 nan 8.240 nan 0.000 0.454 123 S N 1.284 117.007 115.700 0.038 0.000 2.355 123 S HA 0.085 4.563 4.470 0.013 0.000 0.222 123 S C 2.035 176.716 174.600 0.136 0.000 1.031 123 S CA 0.757 59.056 58.200 0.166 0.000 0.993 123 S CB -0.439 62.929 63.200 0.281 0.000 0.859 123 S HN 0.350 nan 8.310 nan 0.000 0.453 124 L N 1.157 122.431 121.223 0.085 0.000 2.127 124 L HA -0.095 4.253 4.340 0.013 0.000 0.211 124 L C 2.681 179.598 176.870 0.078 0.000 1.089 124 L CA 1.105 55.989 54.840 0.074 0.000 0.757 124 L CB -0.992 41.092 42.059 0.040 0.000 0.899 124 L HN 0.427 nan 8.230 nan 0.000 0.434 125 G N -0.549 108.278 108.800 0.046 0.000 2.450 125 G HA2 -0.192 3.776 3.960 0.013 0.000 0.220 125 G HA3 -0.192 3.776 3.960 0.013 0.000 0.220 125 G C 1.562 176.499 174.900 0.060 0.000 1.130 125 G CA 0.895 46.017 45.100 0.036 0.000 0.760 125 G HN 0.228 nan 8.290 nan 0.000 0.557 126 V N 1.458 121.426 119.914 0.089 0.000 2.427 126 V HA -0.119 4.009 4.120 0.013 0.000 0.248 126 V C 2.757 178.924 176.094 0.121 0.000 1.051 126 V CA 1.017 63.383 62.300 0.110 0.000 1.048 126 V CB -0.289 31.651 31.823 0.196 0.000 0.666 126 V HN 0.273 nan 8.190 nan 0.000 0.456 127 I N 1.278 121.939 120.570 0.152 0.000 2.202 127 I HA -0.101 4.077 4.170 0.013 0.000 0.242 127 I C 2.715 178.903 176.117 0.118 0.000 1.091 127 I CA 1.959 63.352 61.300 0.155 0.000 1.368 127 I CB -2.013 36.080 38.000 0.156 0.000 1.058 127 I HN 0.373 nan 8.210 nan 0.000 0.410 128 G N 0.760 109.644 108.800 0.141 0.000 2.450 128 G HA2 -0.201 3.766 3.960 0.013 0.000 0.220 128 G HA3 -0.201 3.766 3.960 0.013 0.000 0.220 128 G C 1.776 176.797 174.900 0.202 0.000 1.130 128 G CA 0.953 46.197 45.100 0.241 0.000 0.760 128 G HN 0.499 nan 8.290 nan 0.000 0.557 129 A N 0.020 122.898 122.820 0.096 0.000 2.066 129 A HA 0.279 4.607 4.320 0.013 0.000 0.218 129 A C 2.343 179.929 177.584 0.004 0.000 1.157 129 A CA 0.692 52.751 52.037 0.037 0.000 0.670 129 A CB -0.187 18.802 19.000 -0.019 0.000 0.804 129 A HN 0.373 nan 8.150 nan 0.000 0.453 130 L N -0.161 121.068 121.223 0.009 0.000 2.044 130 L HA -0.110 4.238 4.340 0.013 0.000 0.205 130 L C 2.575 179.446 176.870 0.001 0.000 1.075 130 L CA 1.509 56.339 54.840 -0.018 0.000 0.747 130 L CB -0.377 41.694 42.059 0.020 0.000 0.903 130 L HN 0.427 nan 8.230 nan 0.000 0.435 131 V N -3.776 116.149 119.914 0.018 0.000 3.041 131 V HA -0.126 4.002 4.120 0.013 0.000 0.260 131 V C 2.135 178.237 176.094 0.012 0.000 1.105 131 V CA 1.072 63.357 62.300 -0.024 0.000 1.125 131 V CB -0.655 31.092 31.823 -0.127 0.000 0.730 131 V HN 0.343 nan 8.190 nan 0.000 0.479 132 K N 1.419 121.876 120.400 0.094 0.000 2.217 132 K HA -0.081 4.247 4.320 0.013 0.000 0.202 132 K C 2.312 178.944 176.600 0.053 0.000 1.051 132 K CA 1.646 58.015 56.287 0.136 0.000 0.952 132 K CB -0.362 32.227 32.500 0.149 0.000 0.736 132 K HN 0.781 nan 8.250 nan 0.000 0.453 133 T N -0.881 113.680 114.554 0.012 0.000 2.977 133 T HA -0.143 4.215 4.350 0.013 0.000 0.271 133 T C 0.281 174.975 174.700 -0.011 0.000 1.105 133 T CA 0.896 62.987 62.100 -0.015 0.000 1.116 133 T CB -0.255 68.588 68.868 -0.041 0.000 0.878 133 T HN 0.170 nan 8.240 nan 0.000 0.509 134 D N 1.448 121.844 120.400 -0.006 0.000 2.746 134 D HA -0.095 4.553 4.640 0.013 0.000 0.236 134 D C -0.686 175.604 176.300 -0.017 0.000 1.129 134 D CA 0.737 54.731 54.000 -0.011 0.000 0.691 134 D CB -0.907 39.892 40.800 -0.001 0.000 1.077 134 D HN 0.582 nan 8.370 nan 0.000 0.432 135 E N 0.186 120.374 120.200 -0.021 0.000 2.231 135 E HA 0.205 4.563 4.350 0.013 0.000 0.277 135 E C 1.175 177.766 176.600 -0.016 0.000 0.999 135 E CA -0.464 55.924 56.400 -0.020 0.000 0.827 135 E CB 1.589 31.273 29.700 -0.027 0.000 1.101 135 E HN 0.096 nan 8.360 nan 0.000 0.393 136 Q N 2.017 121.809 119.800 -0.013 0.000 2.119 136 Q HA -0.174 4.174 4.340 0.013 0.000 0.201 136 Q C 1.757 177.756 176.000 -0.002 0.000 0.972 136 Q CA 1.755 57.552 55.803 -0.009 0.000 0.847 136 Q CB 0.057 28.790 28.738 -0.007 0.000 0.903 136 Q HN 0.687 nan 8.270 nan 0.000 0.433 137 E N -0.958 119.240 120.200 -0.002 0.000 2.114 137 E HA -0.225 4.132 4.350 0.013 0.000 0.199 137 E C 1.673 178.291 176.600 0.030 0.000 1.008 137 E CA 1.764 58.167 56.400 0.005 0.000 0.810 137 E CB -0.003 29.688 29.700 -0.014 0.000 0.739 137 E HN 0.290 nan 8.360 nan 0.000 0.456 138 V N 1.405 121.330 119.914 0.018 0.000 2.307 138 V HA -0.251 3.876 4.120 0.013 0.000 0.245 138 V C 2.440 178.586 176.094 0.087 0.000 1.045 138 V CA 1.360 63.691 62.300 0.051 0.000 1.024 138 V CB -0.388 31.444 31.823 0.016 0.000 0.651 138 V HN 0.384 nan 8.190 nan 0.000 0.449 139 I N 0.915 121.499 120.570 0.023 0.000 2.315 139 I HA -0.156 4.021 4.170 0.013 0.000 0.248 139 I C 2.221 178.319 176.117 -0.032 0.000 1.117 139 I CA 1.385 62.675 61.300 -0.016 0.000 1.404 139 I CB -1.362 36.612 38.000 -0.042 0.000 1.071 139 I HN 0.417 nan 8.210 nan 0.000 0.419 140 N N 0.770 119.469 118.700 -0.002 0.000 2.244 140 N HA -0.190 4.558 4.740 0.013 0.000 0.183 140 N C 1.804 177.313 175.510 -0.002 0.000 1.016 140 N CA 1.002 54.043 53.050 -0.016 0.000 0.866 140 N CB -0.523 37.969 38.487 0.008 0.000 0.980 140 N HN 0.311 nan 8.380 nan 0.000 0.430 141 F N 2.012 121.915 119.950 -0.079 0.000 2.039 141 F HA 0.005 4.540 4.527 0.013 0.000 0.294 141 F C 2.108 177.869 175.800 -0.065 0.000 1.130 141 F CA 0.990 58.940 58.000 -0.083 0.000 1.189 141 F CB -0.545 38.402 39.000 -0.089 0.000 0.983 141 F HN -0.137 nan 8.300 nan 0.000 0.471 142 L N 0.295 121.513 121.223 -0.008 0.000 2.081 142 L HA -0.286 4.062 4.340 0.013 0.000 0.212 142 L C 2.514 179.238 176.870 -0.244 0.000 1.080 142 L CA 1.326 56.104 54.840 -0.104 0.000 0.754 142 L CB -0.988 41.098 42.059 0.044 0.000 0.893 142 L HN 0.286 nan 8.230 nan 0.000 0.433 143 L N -0.299 120.746 121.223 -0.297 0.000 2.191 143 L HA -0.163 4.185 4.340 0.013 0.000 0.212 143 L C 2.325 178.980 176.870 -0.360 0.000 1.103 143 L CA 1.695 56.240 54.840 -0.492 0.000 0.769 143 L CB -0.796 40.896 42.059 -0.610 0.000 0.908 143 L HN 0.486 nan 8.230 nan 0.000 0.438 144 T N -5.968 108.413 114.554 -0.289 0.000 3.163 144 T HA 0.016 4.374 4.350 0.013 0.000 0.252 144 T C 1.382 175.952 174.700 -0.217 0.000 1.056 144 T CA 0.517 62.494 62.100 -0.205 0.000 0.947 144 T CB -0.113 68.648 68.868 -0.179 0.000 1.016 144 T HN 0.370 nan 8.240 nan 0.000 0.554 145 T N -1.350 113.064 114.554 -0.234 0.000 2.990 145 T HA 0.271 4.629 4.350 0.013 0.000 0.250 145 T C 0.823 175.592 174.700 0.115 0.000 1.041 145 T CA 0.592 62.629 62.100 -0.105 0.000 1.010 145 T CB -0.152 68.636 68.868 -0.132 0.000 1.003 145 T HN 0.417 nan 8.240 nan 0.000 0.499 146 E N -0.668 119.553 120.200 0.035 0.000 4.027 146 E HA -0.180 4.178 4.350 0.013 0.000 0.338 146 E C 0.626 177.183 176.600 -0.073 0.000 0.738 146 E CA 0.588 57.004 56.400 0.027 0.000 1.334 146 E CB -1.772 27.970 29.700 0.071 0.000 1.687 146 E HN 0.520 nan 8.360 nan 0.000 0.407 147 I N 0.999 121.523 120.570 -0.077 0.000 2.361 147 I HA -0.157 4.021 4.170 0.013 0.000 0.251 147 I C 2.117 178.146 176.117 -0.146 0.000 1.133 147 I CA 1.446 62.630 61.300 -0.193 0.000 1.413 147 I CB -0.164 37.807 38.000 -0.048 0.000 1.073 147 I HN 0.383 nan 8.210 nan 0.000 0.424 148 I N 1.015 121.540 120.570 -0.075 0.000 2.163 148 I HA -0.220 3.958 4.170 0.013 0.000 0.243 148 I C -0.351 175.742 176.117 -0.039 0.000 1.085 148 I CA 1.476 62.751 61.300 -0.042 0.000 1.347 148 I CB -1.701 36.316 38.000 0.029 0.000 1.044 148 I HN 0.221 nan 8.210 nan 0.000 0.408 149 P HA -0.118 nan 4.420 nan 0.000 0.216 149 P C 1.927 179.178 177.300 -0.081 0.000 1.153 149 P CA 1.303 64.398 63.100 -0.008 0.000 0.844 149 P CB 0.042 31.735 31.700 -0.011 0.000 0.787 150 L N -1.386 119.726 121.223 -0.185 0.000 2.046 150 L HA -0.211 4.137 4.340 0.013 0.000 0.208 150 L C 2.445 179.213 176.870 -0.171 0.000 1.077 150 L CA 1.501 56.182 54.840 -0.265 0.000 0.747 150 L CB -1.247 40.549 42.059 -0.437 0.000 0.896 150 L HN 0.074 nan 8.230 nan 0.000 0.432 151 C N -0.535 118.679 119.300 -0.142 0.000 2.440 151 C HA -0.104 4.364 4.460 0.013 0.000 0.278 151 C C 2.659 177.596 174.990 -0.088 0.000 1.295 151 C CA 0.079 59.035 59.018 -0.104 0.000 1.738 151 C CB -0.682 27.000 27.740 -0.098 0.000 1.987 151 C HN 0.385 nan 8.230 nan 0.000 0.492 152 L N 0.856 122.029 121.223 -0.082 0.000 2.083 152 L HA -0.096 4.252 4.340 0.013 0.000 0.209 152 L C 2.659 179.491 176.870 -0.063 0.000 1.083 152 L CA 1.673 56.455 54.840 -0.095 0.000 0.752 152 L CB -0.895 41.104 42.059 -0.100 0.000 0.899 152 L HN 0.306 nan 8.230 nan 0.000 0.433 153 R N -0.593 119.888 120.500 -0.032 0.000 2.073 153 R HA -0.093 4.254 4.340 0.013 0.000 0.234 153 R C 2.288 178.571 176.300 -0.028 0.000 1.134 153 R CA 1.473 57.563 56.100 -0.017 0.000 0.952 153 R CB -0.493 29.792 30.300 -0.026 0.000 0.850 153 R HN 0.325 nan 8.270 nan 0.000 0.433 154 I N 0.626 121.172 120.570 -0.041 0.000 2.361 154 I HA -0.265 3.913 4.170 0.013 0.000 0.251 154 I C 2.346 178.449 176.117 -0.023 0.000 1.133 154 I CA 1.177 62.461 61.300 -0.027 0.000 1.413 154 I CB -0.181 37.801 38.000 -0.029 0.000 1.073 154 I HN 0.178 nan 8.210 nan 0.000 0.424 155 M N 0.284 119.860 119.600 -0.040 0.000 2.346 155 M HA -0.233 4.254 4.480 0.013 0.000 0.263 155 M C 1.893 178.176 176.300 -0.028 0.000 1.064 155 M CA 1.807 57.083 55.300 -0.040 0.000 1.083 155 M CB -0.204 32.352 32.600 -0.072 0.000 1.399 155 M HN 0.354 nan 8.290 nan 0.000 0.435 156 E N -2.104 118.081 120.200 -0.025 0.000 2.514 156 E HA 0.047 4.405 4.350 0.013 0.000 0.215 156 E C 1.328 177.930 176.600 0.003 0.000 0.946 156 E CA 0.703 57.096 56.400 -0.011 0.000 1.038 156 E CB 0.222 29.911 29.700 -0.018 0.000 1.069 156 E HN 0.360 nan 8.360 nan 0.000 0.503 157 S N -0.236 115.466 115.700 0.003 0.000 2.604 157 S HA 0.321 4.799 4.470 0.013 0.000 0.235 157 S C 1.107 175.716 174.600 0.016 0.000 1.043 157 S CA -0.020 58.186 58.200 0.010 0.000 0.997 157 S CB 0.627 63.831 63.200 0.008 0.000 0.956 157 S HN 0.254 nan 8.310 nan 0.000 0.535 158 G N 2.083 110.891 108.800 0.014 0.000 2.588 158 G HA2 0.487 4.455 3.960 0.013 0.000 0.278 158 G HA3 0.487 4.455 3.960 0.013 0.000 0.278 158 G C 0.170 175.089 174.900 0.031 0.000 1.307 158 G CA 0.021 45.135 45.100 0.024 0.000 1.016 158 G HN 0.613 nan 8.290 nan 0.000 0.503 159 S N -1.386 114.337 115.700 0.039 0.000 2.652 159 S HA 0.206 4.684 4.470 0.013 0.000 0.267 159 S C 1.278 175.902 174.600 0.039 0.000 1.201 159 S CA 0.468 58.693 58.200 0.042 0.000 0.996 159 S CB 1.264 64.494 63.200 0.051 0.000 1.054 159 S HN 0.649 nan 8.310 nan 0.000 0.561 160 E N 0.097 120.322 120.200 0.042 0.000 2.023 160 E HA -0.139 4.219 4.350 0.013 0.000 0.196 160 E C 1.721 178.347 176.600 0.043 0.000 1.003 160 E CA 1.602 58.028 56.400 0.043 0.000 0.809 160 E CB -0.760 28.966 29.700 0.043 0.000 0.755 160 E HN 0.591 nan 8.360 nan 0.000 0.449 161 L N 0.400 121.648 121.223 0.042 0.000 2.012 161 L HA -0.183 4.165 4.340 0.013 0.000 0.210 161 L C 2.551 179.436 176.870 0.026 0.000 1.073 161 L CA 1.969 56.830 54.840 0.035 0.000 0.748 161 L CB -1.086 40.998 42.059 0.041 0.000 0.891 161 L HN 0.063 nan 8.230 nan 0.000 0.431 162 S N -0.675 115.042 115.700 0.029 0.000 2.348 162 S HA -0.198 4.280 4.470 0.013 0.000 0.221 162 S C 1.935 176.543 174.600 0.012 0.000 1.033 162 S CA 1.259 59.471 58.200 0.020 0.000 1.010 162 S CB -0.256 62.960 63.200 0.026 0.000 0.891 162 S HN 0.383 nan 8.310 nan 0.000 0.442 163 K N 0.535 120.945 120.400 0.017 0.000 2.113 163 K HA -0.098 4.230 4.320 0.013 0.000 0.208 163 K C 2.267 178.872 176.600 0.010 0.000 1.047 163 K CA 1.626 57.919 56.287 0.010 0.000 0.928 163 K CB -0.444 32.069 32.500 0.021 0.000 0.716 163 K HN 0.303 nan 8.250 nan 0.000 0.446 164 T N 0.753 115.321 114.554 0.024 0.000 2.737 164 T HA -0.086 4.272 4.350 0.013 0.000 0.265 164 T C 1.994 176.661 174.700 -0.055 0.000 1.038 164 T CA 1.148 63.262 62.100 0.022 0.000 1.144 164 T CB -0.081 68.827 68.868 0.067 0.000 0.866 164 T HN -0.045 nan 8.240 nan 0.000 0.434 165 V N 1.633 121.536 119.914 -0.018 0.000 2.427 165 V HA -0.090 4.038 4.120 0.013 0.000 0.248 165 V C 2.845 178.965 176.094 0.045 0.000 1.051 165 V CA 1.480 63.790 62.300 0.018 0.000 1.048 165 V CB -1.154 30.681 31.823 0.019 0.000 0.666 165 V HN 0.500 nan 8.190 nan 0.000 0.456 166 A N 0.029 122.849 122.820 -0.001 0.000 1.877 166 A HA -0.213 4.115 4.320 0.013 0.000 0.216 166 A C 2.407 179.957 177.584 -0.057 0.000 1.186 166 A CA 2.489 54.510 52.037 -0.027 0.000 0.620 166 A CB -0.999 17.980 19.000 -0.036 0.000 0.822 166 A HN 0.480 nan 8.150 nan 0.000 0.443 167 T N -0.714 113.802 114.554 -0.063 0.000 2.867 167 T HA -0.110 4.248 4.350 0.013 0.000 0.268 167 T C 1.567 176.191 174.700 -0.126 0.000 1.057 167 T CA 1.465 63.515 62.100 -0.084 0.000 1.136 167 T CB -0.373 68.474 68.868 -0.035 0.000 0.874 167 T HN 0.505 nan 8.240 nan 0.000 0.466 168 F N 1.689 121.425 119.950 -0.358 0.000 2.171 168 F HA 0.027 4.562 4.527 0.013 0.000 0.300 168 F C 1.818 177.518 175.800 -0.166 0.000 1.090 168 F CA 0.682 58.452 58.000 -0.384 0.000 1.293 168 F CB -0.481 38.241 39.000 -0.463 0.000 1.013 168 F HN 0.096 nan 8.300 nan 0.000 0.486 169 I N -0.252 120.140 120.570 -0.297 0.000 2.179 169 I HA -0.264 3.914 4.170 0.013 0.000 0.242 169 I C 2.353 178.297 176.117 -0.289 0.000 1.088 169 I CA 1.073 62.178 61.300 -0.325 0.000 1.357 169 I CB -0.587 37.345 38.000 -0.113 0.000 1.051 169 I HN 0.251 nan 8.210 nan 0.000 0.409 170 L N 0.801 121.900 121.223 -0.205 0.000 2.046 170 L HA -0.256 4.092 4.340 0.013 0.000 0.208 170 L C 2.535 179.293 176.870 -0.187 0.000 1.077 170 L CA 1.864 56.605 54.840 -0.166 0.000 0.747 170 L CB -0.900 41.074 42.059 -0.141 0.000 0.896 170 L HN 0.290 nan 8.230 nan 0.000 0.432 171 Q N -0.655 119.014 119.800 -0.218 0.000 2.030 171 Q HA -0.252 4.096 4.340 0.013 0.000 0.204 171 Q C 1.960 177.819 176.000 -0.235 0.000 0.986 171 Q CA 1.936 57.623 55.803 -0.193 0.000 0.843 171 Q CB -0.061 28.604 28.738 -0.123 0.000 0.904 171 Q HN 0.377 nan 8.270 nan 0.000 0.420 172 K N 0.295 120.465 120.400 -0.382 0.000 2.209 172 K HA -0.085 4.243 4.320 0.013 0.000 0.204 172 K C 2.020 178.500 176.600 -0.199 0.000 1.048 172 K CA 0.912 57.006 56.287 -0.322 0.000 0.940 172 K CB -0.181 32.035 32.500 -0.472 0.000 0.729 172 K HN 0.416 nan 8.250 nan 0.000 0.451 173 I N 0.644 121.103 120.570 -0.185 0.000 2.193 173 I HA -0.229 3.949 4.170 0.013 0.000 0.240 173 I C 2.264 178.330 176.117 -0.085 0.000 1.084 173 I CA 0.811 62.039 61.300 -0.121 0.000 1.365 173 I CB -0.226 37.708 38.000 -0.111 0.000 1.064 173 I HN 0.005 nan 8.210 nan 0.000 0.410 174 L N 0.304 121.474 121.223 -0.088 0.000 2.042 174 L HA -0.238 4.109 4.340 0.013 0.000 0.210 174 L C 2.528 179.362 176.870 -0.061 0.000 1.076 174 L CA 1.335 56.141 54.840 -0.058 0.000 0.749 174 L CB -0.497 41.519 42.059 -0.072 0.000 0.893 174 L HN 0.281 nan 8.230 nan 0.000 0.432 175 L N -0.753 120.417 121.223 -0.089 0.000 2.127 175 L HA -0.172 4.175 4.340 0.013 0.000 0.211 175 L C 1.190 178.026 176.870 -0.056 0.000 1.089 175 L CA 0.563 55.354 54.840 -0.082 0.000 0.757 175 L CB -0.457 41.545 42.059 -0.096 0.000 0.899 175 L HN 0.310 nan 8.230 nan 0.000 0.434 176 D N -0.051 120.317 120.400 -0.053 0.000 2.351 176 D HA -0.058 4.590 4.640 0.013 0.000 0.251 176 D C 0.398 176.687 176.300 -0.020 0.000 1.137 176 D CA -0.116 53.863 54.000 -0.036 0.000 0.879 176 D CB 1.505 42.280 40.800 -0.041 0.000 1.181 176 D HN -0.003 nan 8.370 nan 0.000 0.448 177 D N 1.708 122.101 120.400 -0.012 0.000 2.126 177 D HA -0.211 4.437 4.640 0.013 0.000 0.190 177 D C 2.014 178.321 176.300 0.013 0.000 1.001 177 D CA 2.565 56.564 54.000 -0.001 0.000 0.841 177 D CB -0.408 40.391 40.800 -0.001 0.000 0.949 177 D HN 0.668 nan 8.370 nan 0.000 0.446 178 T N -2.260 112.301 114.554 0.012 0.000 2.833 178 T HA -0.071 4.287 4.350 0.013 0.000 0.269 178 T C 2.157 176.892 174.700 0.058 0.000 1.054 178 T CA 1.498 63.616 62.100 0.031 0.000 1.135 178 T CB -0.880 67.996 68.868 0.013 0.000 0.869 178 T HN 0.157 nan 8.240 nan 0.000 0.466 179 G N 1.372 110.186 108.800 0.024 0.000 2.418 179 G HA2 -0.059 3.909 3.960 0.013 0.000 0.217 179 G HA3 -0.059 3.909 3.960 0.013 0.000 0.217 179 G C 1.482 176.440 174.900 0.096 0.000 1.158 179 G CA 0.716 45.837 45.100 0.035 0.000 0.771 179 G HN 0.525 nan 8.290 nan 0.000 0.545 180 L N 0.537 121.793 121.223 0.056 0.000 2.017 180 L HA -0.009 4.339 4.340 0.013 0.000 0.208 180 L C 3.185 180.104 176.870 0.081 0.000 1.073 180 L CA 1.732 56.608 54.840 0.061 0.000 0.745 180 L CB -0.356 41.721 42.059 0.030 0.000 0.894 180 L HN 0.292 nan 8.230 nan 0.000 0.432 181 A N -0.719 122.143 122.820 0.070 0.000 1.883 181 A HA -0.330 3.998 4.320 0.013 0.000 0.217 181 A C 2.146 179.773 177.584 0.072 0.000 1.186 181 A CA 1.886 53.955 52.037 0.053 0.000 0.624 181 A CB -1.241 17.785 19.000 0.044 0.000 0.822 181 A HN 0.657 nan 8.150 nan 0.000 0.444 182 Y N 0.715 121.012 120.300 -0.004 0.000 2.081 182 Y HA -0.260 4.298 4.550 0.013 0.000 0.280 182 Y C 2.092 178.001 175.900 0.014 0.000 1.163 182 Y CA 2.028 60.126 58.100 -0.003 0.000 1.135 182 Y CB -0.151 38.303 38.460 -0.010 0.000 0.970 182 Y HN 0.258 nan 8.280 nan 0.000 0.498 183 I N -0.745 119.906 120.570 0.134 0.000 2.286 183 I HA -0.320 3.858 4.170 0.013 0.000 0.248 183 I C 2.268 178.434 176.117 0.082 0.000 1.115 183 I CA 1.274 62.623 61.300 0.082 0.000 1.392 183 I CB -1.654 36.430 38.000 0.141 0.000 1.065 183 I HN 0.381 nan 8.210 nan 0.000 0.418 184 C N -0.023 119.327 119.300 0.083 0.000 2.562 184 C HA -0.011 4.456 4.460 0.013 0.000 0.266 184 C C 2.670 177.618 174.990 -0.070 0.000 1.382 184 C CA -0.129 58.916 59.018 0.046 0.000 1.742 184 C CB -1.040 26.697 27.740 -0.006 0.000 1.812 184 C HN 0.534 nan 8.230 nan 0.000 0.559 185 Q N 1.629 121.361 119.800 -0.114 0.000 2.234 185 Q HA -0.139 4.209 4.340 0.013 0.000 0.206 185 Q C 0.775 176.654 176.000 -0.201 0.000 0.980 185 Q CA 1.657 57.360 55.803 -0.167 0.000 0.869 185 Q CB 0.182 28.790 28.738 -0.216 0.000 0.912 185 Q HN 0.764 nan 8.270 nan 0.000 0.436 186 T N -5.182 109.267 114.554 -0.175 0.000 2.883 186 T HA 0.263 4.621 4.350 0.013 0.000 0.301 186 T C 0.115 174.789 174.700 -0.043 0.000 1.158 186 T CA -0.840 61.150 62.100 -0.183 0.000 1.007 186 T CB 0.216 69.002 68.868 -0.136 0.000 1.186 186 T HN 0.172 nan 8.240 nan 0.000 0.499 187 Y N 0.832 121.137 120.300 0.009 0.000 2.145 187 Y HA -0.173 4.385 4.550 0.013 0.000 0.286 187 Y C 2.849 178.804 175.900 0.091 0.000 1.145 187 Y CA 1.497 59.631 58.100 0.057 0.000 1.148 187 Y CB -0.168 38.310 38.460 0.029 0.000 0.981 187 Y HN 0.895 nan 8.280 nan 0.000 0.507 188 E N 1.110 121.434 120.200 0.207 0.000 2.035 188 E HA -0.298 4.059 4.350 0.013 0.000 0.204 188 E C 2.070 178.738 176.600 0.113 0.000 1.025 188 E CA 1.695 58.166 56.400 0.118 0.000 0.835 188 E CB -0.611 29.118 29.700 0.048 0.000 0.764 188 E HN 0.414 nan 8.360 nan 0.000 0.457 189 R N -0.195 120.346 120.500 0.070 0.000 2.097 189 R HA -0.168 4.180 4.340 0.013 0.000 0.236 189 R C 2.468 178.826 176.300 0.097 0.000 1.135 189 R CA 1.995 58.129 56.100 0.057 0.000 0.934 189 R CB -0.808 29.464 30.300 -0.046 0.000 0.846 189 R HN 0.263 nan 8.270 nan 0.000 0.431 190 F N 1.668 121.630 119.950 0.020 0.000 2.095 190 F HA -0.245 4.290 4.527 0.013 0.000 0.298 190 F C 2.357 178.190 175.800 0.056 0.000 1.104 190 F CA 1.764 59.784 58.000 0.033 0.000 1.232 190 F CB -0.239 38.788 39.000 0.045 0.000 0.987 190 F HN -0.092 nan 8.300 nan 0.000 0.475 191 S N -0.994 114.825 115.700 0.199 0.000 2.370 191 S HA -0.299 4.179 4.470 0.013 0.000 0.226 191 S C 1.856 176.469 174.600 0.022 0.000 1.033 191 S CA 1.617 59.888 58.200 0.118 0.000 1.011 191 S CB -0.692 62.611 63.200 0.171 0.000 0.852 191 S HN 0.602 nan 8.310 nan 0.000 0.457 192 H N 0.985 120.019 119.070 -0.060 0.000 2.389 192 H HA 0.069 4.633 4.556 0.013 0.000 0.299 192 H C 1.880 177.128 175.328 -0.133 0.000 1.081 192 H CA 1.343 57.347 56.048 -0.073 0.000 1.345 192 H CB -0.456 29.279 29.762 -0.045 0.000 1.393 192 H HN 0.150 nan 8.280 nan 0.000 0.520 193 V N 0.466 120.233 119.914 -0.245 0.000 2.358 193 V HA -0.230 3.897 4.120 0.013 0.000 0.246 193 V C 2.716 178.562 176.094 -0.414 0.000 1.047 193 V CA 1.624 63.711 62.300 -0.356 0.000 1.035 193 V CB -1.223 30.405 31.823 -0.325 0.000 0.658 193 V HN 0.638 nan 8.190 nan 0.000 0.452 194 A N -0.546 121.983 122.820 -0.486 0.000 1.933 194 A HA -0.267 4.061 4.320 0.013 0.000 0.218 194 A C 2.287 179.769 177.584 -0.172 0.000 1.175 194 A CA 2.343 54.155 52.037 -0.375 0.000 0.628 194 A CB -0.515 18.240 19.000 -0.409 0.000 0.814 194 A HN 0.519 nan 8.150 nan 0.000 0.444 195 M N -0.487 119.020 119.600 -0.154 0.000 2.132 195 M HA -0.102 4.386 4.480 0.013 0.000 0.263 195 M C 1.648 177.876 176.300 -0.119 0.000 1.065 195 M CA 1.669 56.920 55.300 -0.082 0.000 1.122 195 M CB -0.242 32.342 32.600 -0.026 0.000 1.365 195 M HN 0.325 nan 8.290 nan 0.000 0.411 196 I N 1.004 121.430 120.570 -0.241 0.000 2.202 196 I HA -0.271 3.907 4.170 0.013 0.000 0.242 196 I C 2.376 178.400 176.117 -0.156 0.000 1.091 196 I CA 1.367 62.533 61.300 -0.224 0.000 1.368 196 I CB -1.583 36.221 38.000 -0.327 0.000 1.058 196 I HN 0.406 nan 8.210 nan 0.000 0.410 197 L N 0.563 121.654 121.223 -0.220 0.000 2.127 197 L HA -0.152 4.196 4.340 0.013 0.000 0.211 197 L C 2.635 179.518 176.870 0.020 0.000 1.089 197 L CA 1.386 56.084 54.840 -0.236 0.000 0.757 197 L CB -1.152 40.491 42.059 -0.694 0.000 0.899 197 L HN 0.308 nan 8.230 nan 0.000 0.434 198 G N 0.262 109.100 108.800 0.063 0.000 2.414 198 G HA2 -0.214 3.754 3.960 0.013 0.000 0.215 198 G HA3 -0.214 3.754 3.960 0.013 0.000 0.215 198 G C 1.645 176.597 174.900 0.087 0.000 1.188 198 G CA 0.390 45.570 45.100 0.134 0.000 0.783 198 G HN 0.296 nan 8.290 nan 0.000 0.537 199 K N -0.194 120.229 120.400 0.038 0.000 2.152 199 K HA 0.017 4.345 4.320 0.013 0.000 0.206 199 K C 2.615 179.245 176.600 0.049 0.000 1.048 199 K CA 1.078 57.387 56.287 0.036 0.000 0.933 199 K CB -0.218 32.290 32.500 0.013 0.000 0.721 199 K HN 0.323 nan 8.250 nan 0.000 0.447 200 M N 0.614 120.238 119.600 0.041 0.000 2.099 200 M HA -0.147 4.340 4.480 0.013 0.000 0.262 200 M C 2.400 178.759 176.300 0.098 0.000 1.067 200 M CA 1.492 56.822 55.300 0.049 0.000 1.124 200 M CB -0.484 32.124 32.600 0.014 0.000 1.353 200 M HN 0.082 nan 8.290 nan 0.000 0.410 201 V N -0.984 119.012 119.914 0.137 0.000 2.594 201 V HA -0.185 3.943 4.120 0.013 0.000 0.253 201 V C 2.167 178.420 176.094 0.265 0.000 1.069 201 V CA 1.367 63.788 62.300 0.201 0.000 1.082 201 V CB -1.060 30.897 31.823 0.225 0.000 0.680 201 V HN 0.421 nan 8.190 nan 0.000 0.469 202 L N 2.189 123.513 121.223 0.168 0.000 2.005 202 L HA -0.115 4.233 4.340 0.013 0.000 0.207 202 L C 2.669 179.607 176.870 0.113 0.000 1.072 202 L CA 2.611 57.526 54.840 0.126 0.000 0.744 202 L CB -1.105 41.003 42.059 0.082 0.000 0.895 202 L HN 0.696 nan 8.230 nan 0.000 0.433 203 Q N -1.350 118.509 119.800 0.098 0.000 2.482 203 Q HA -0.090 4.258 4.340 0.013 0.000 0.209 203 Q C 1.694 177.760 176.000 0.109 0.000 0.961 203 Q CA 0.753 56.605 55.803 0.082 0.000 0.945 203 Q CB -0.276 28.498 28.738 0.060 0.000 1.012 203 Q HN 0.451 nan 8.270 nan 0.000 0.515 204 L N 0.957 122.281 121.223 0.168 0.000 2.298 204 L HA 0.019 4.366 4.340 0.013 0.000 0.209 204 L C 2.253 179.318 176.870 0.325 0.000 1.084 204 L CA 1.558 56.533 54.840 0.225 0.000 0.816 204 L CB -0.203 41.984 42.059 0.214 0.000 0.967 204 L HN 0.377 nan 8.230 nan 0.000 0.460 205 S N -0.034 115.838 115.700 0.287 0.000 2.370 205 S HA -0.189 4.289 4.470 0.013 0.000 0.226 205 S C 0.952 175.553 174.600 0.002 0.000 1.033 205 S CA 0.741 58.947 58.200 0.010 0.000 1.011 205 S CB -0.788 62.337 63.200 -0.124 0.000 0.852 205 S HN 0.553 nan 8.310 nan 0.000 0.457 206 K N 1.451 121.874 120.400 0.039 0.000 2.156 206 K HA 0.390 4.718 4.320 0.013 0.000 0.271 206 K C -0.958 175.675 176.600 0.054 0.000 0.995 206 K CA -0.378 55.925 56.287 0.027 0.000 0.890 206 K CB 0.543 33.056 32.500 0.021 0.000 1.073 206 K HN 0.270 nan 8.250 nan 0.000 0.454 207 E N 0.499 120.727 120.200 0.047 0.000 2.442 207 E HA -0.129 4.229 4.350 0.013 0.000 0.177 207 E C -2.408 174.242 176.600 0.083 0.000 1.505 207 E CA -0.185 56.248 56.400 0.055 0.000 0.662 207 E CB -1.186 28.544 29.700 0.049 0.000 1.117 207 E HN 0.593 nan 8.360 nan 0.000 0.375 208 P HA 0.167 nan 4.420 nan 0.000 0.274 208 P C -0.779 176.579 177.300 0.096 0.000 1.237 208 P CA -0.361 62.820 63.100 0.135 0.000 0.793 208 P CB 1.335 33.123 31.700 0.147 0.000 0.977 209 S N 0.357 116.112 115.700 0.093 0.000 2.750 209 S HA 0.515 4.993 4.470 0.013 0.000 0.276 209 S C 0.790 175.414 174.600 0.040 0.000 1.165 209 S CA -0.178 58.059 58.200 0.061 0.000 1.047 209 S CB 0.341 63.577 63.200 0.060 0.000 1.056 209 S HN 0.384 nan 8.310 nan 0.000 0.481 210 A N 5.124 127.960 122.820 0.027 0.000 1.873 210 A HA -0.099 4.228 4.320 0.013 0.000 0.218 210 A C 2.089 179.657 177.584 -0.027 0.000 1.193 210 A CA 1.721 53.757 52.037 -0.001 0.000 0.629 210 A CB -0.568 18.428 19.000 -0.007 0.000 0.826 210 A HN 0.754 nan 8.150 nan 0.000 0.447 211 R N -0.569 119.926 120.500 -0.009 0.000 2.073 211 R HA 0.010 4.358 4.340 0.013 0.000 0.234 211 R C 2.165 178.485 176.300 0.033 0.000 1.134 211 R CA 1.335 57.425 56.100 -0.017 0.000 0.952 211 R CB -0.868 29.465 30.300 0.054 0.000 0.850 211 R HN 0.579 nan 8.270 nan 0.000 0.433 212 L N -0.058 121.225 121.223 0.099 0.000 2.012 212 L HA -0.214 4.134 4.340 0.013 0.000 0.210 212 L C 2.110 179.024 176.870 0.073 0.000 1.073 212 L CA 1.231 56.154 54.840 0.138 0.000 0.748 212 L CB -0.419 41.693 42.059 0.088 0.000 0.891 212 L HN 0.235 nan 8.230 nan 0.000 0.431 213 L N 0.275 121.491 121.223 -0.012 0.000 2.042 213 L HA -0.282 4.066 4.340 0.013 0.000 0.210 213 L C 2.523 179.364 176.870 -0.048 0.000 1.076 213 L CA 1.909 56.690 54.840 -0.098 0.000 0.749 213 L CB -0.642 41.286 42.059 -0.219 0.000 0.893 213 L HN 0.159 nan 8.230 nan 0.000 0.432 214 K N -1.729 118.638 120.400 -0.055 0.000 2.026 214 K HA -0.220 4.107 4.320 0.013 0.000 0.208 214 K C 2.180 178.824 176.600 0.075 0.000 1.048 214 K CA 1.593 57.879 56.287 -0.002 0.000 0.929 214 K CB -0.214 32.215 32.500 -0.118 0.000 0.713 214 K HN 0.514 nan 8.250 nan 0.000 0.439 215 H N -0.094 119.059 119.070 0.138 0.000 2.353 215 H HA -0.092 4.472 4.556 0.013 0.000 0.300 215 H C 2.310 177.658 175.328 0.034 0.000 1.090 215 H CA 1.460 57.573 56.048 0.108 0.000 1.327 215 H CB -0.307 29.517 29.762 0.103 0.000 1.383 215 H HN 0.029 nan 8.280 nan 0.000 0.508 216 V N 0.653 120.646 119.914 0.132 0.000 2.233 216 V HA -0.224 3.904 4.120 0.013 0.000 0.247 216 V C 2.838 178.990 176.094 0.096 0.000 1.050 216 V CA 1.525 63.848 62.300 0.040 0.000 1.010 216 V CB -0.755 31.090 31.823 0.038 0.000 0.637 216 V HN 0.170 nan 8.190 nan 0.000 0.444 217 V N 0.034 120.039 119.914 0.151 0.000 2.324 217 V HA -0.315 3.813 4.120 0.013 0.000 0.250 217 V C 2.603 178.787 176.094 0.151 0.000 1.060 217 V CA 2.461 64.886 62.300 0.209 0.000 1.042 217 V CB -0.853 31.078 31.823 0.179 0.000 0.650 217 V HN 0.463 nan 8.190 nan 0.000 0.450 218 R N -0.394 120.147 120.500 0.069 0.000 2.152 218 R HA -0.118 4.230 4.340 0.013 0.000 0.232 218 R C 2.080 178.293 176.300 -0.146 0.000 1.117 218 R CA 1.953 57.939 56.100 -0.189 0.000 0.981 218 R CB -1.163 28.952 30.300 -0.309 0.000 0.870 218 R HN 0.586 nan 8.270 nan 0.000 0.451 219 C N -1.037 118.215 119.300 -0.080 0.000 2.466 219 C HA 0.013 4.481 4.460 0.013 0.000 0.278 219 C C 2.205 177.141 174.990 -0.089 0.000 1.288 219 C CA 0.358 59.295 59.018 -0.133 0.000 1.722 219 C CB -0.956 26.653 27.740 -0.218 0.000 2.017 219 C HN 0.510 nan 8.230 nan 0.000 0.488 220 Y N 0.360 120.632 120.300 -0.047 0.000 2.200 220 Y HA -0.177 4.381 4.550 0.013 0.000 0.290 220 Y C 2.410 178.299 175.900 -0.019 0.000 1.137 220 Y CA 1.058 59.146 58.100 -0.020 0.000 1.163 220 Y CB -0.405 38.051 38.460 -0.007 0.000 0.988 220 Y HN 0.204 nan 8.280 nan 0.000 0.518 221 L N 0.645 121.935 121.223 0.112 0.000 2.017 221 L HA -0.215 4.133 4.340 0.013 0.000 0.208 221 L C 2.424 179.282 176.870 -0.020 0.000 1.073 221 L CA 1.805 56.654 54.840 0.015 0.000 0.745 221 L CB -0.603 41.400 42.059 -0.093 0.000 0.894 221 L HN 0.011 nan 8.230 nan 0.000 0.432 222 R N -0.352 120.109 120.500 -0.065 0.000 2.096 222 R HA -0.086 4.262 4.340 0.013 0.000 0.235 222 R C 2.141 178.446 176.300 0.008 0.000 1.127 222 R CA 1.693 57.758 56.100 -0.059 0.000 0.968 222 R CB -0.854 29.389 30.300 -0.094 0.000 0.861 222 R HN 0.514 nan 8.270 nan 0.000 0.440 223 L N 0.411 121.665 121.223 0.053 0.000 2.141 223 L HA -0.111 4.237 4.340 0.013 0.000 0.209 223 L C 2.076 179.026 176.870 0.133 0.000 1.094 223 L CA 1.564 56.485 54.840 0.135 0.000 0.763 223 L CB -0.546 41.640 42.059 0.212 0.000 0.908 223 L HN 0.343 nan 8.230 nan 0.000 0.437 224 S N -1.824 113.940 115.700 0.108 0.000 2.595 224 S HA -0.130 4.348 4.470 0.013 0.000 0.235 224 S C 1.290 175.915 174.600 0.041 0.000 0.974 224 S CA 0.739 58.987 58.200 0.079 0.000 0.942 224 S CB -0.301 62.942 63.200 0.071 0.000 0.766 224 S HN 0.343 nan 8.310 nan 0.000 0.536 225 D N 2.057 122.475 120.400 0.030 0.000 2.277 225 D HA 0.031 4.679 4.640 0.013 0.000 0.208 225 D C 0.495 176.800 176.300 0.008 0.000 0.962 225 D CA 0.448 54.455 54.000 0.011 0.000 0.865 225 D CB -0.310 40.489 40.800 -0.001 0.000 0.939 225 D HN 0.477 nan 8.370 nan 0.000 0.510 226 N N 1.036 119.745 118.700 0.014 0.000 2.415 226 N HA 0.035 4.783 4.740 0.013 0.000 0.246 226 N C -1.941 173.556 175.510 -0.021 0.000 1.078 226 N CA -1.467 51.579 53.050 -0.006 0.000 0.942 226 N CB 1.955 40.436 38.487 -0.009 0.000 1.140 226 N HN -0.192 nan 8.380 nan 0.000 0.501 227 P HA -0.164 nan 4.420 nan 0.000 0.215 227 P C 1.022 178.297 177.300 -0.041 0.000 1.163 227 P CA 1.624 64.710 63.100 -0.024 0.000 0.894 227 P CB 0.226 31.914 31.700 -0.020 0.000 0.791 228 R N -0.922 119.541 120.500 -0.060 0.000 2.193 228 R HA -0.046 4.302 4.340 0.013 0.000 0.229 228 R C 2.181 178.401 176.300 -0.132 0.000 1.110 228 R CA 1.269 57.321 56.100 -0.081 0.000 0.988 228 R CB -0.755 29.493 30.300 -0.087 0.000 0.871 228 R HN 0.185 nan 8.270 nan 0.000 0.458 229 A N 0.846 123.560 122.820 -0.177 0.000 2.016 229 A HA -0.099 4.229 4.320 0.013 0.000 0.217 229 A C 1.909 179.417 177.584 -0.128 0.000 1.162 229 A CA 0.644 52.493 52.037 -0.313 0.000 0.662 229 A CB -0.202 18.590 19.000 -0.347 0.000 0.812 229 A HN 0.187 nan 8.150 nan 0.000 0.450 230 R N -0.391 120.084 120.500 -0.042 0.000 2.140 230 R HA -0.258 4.089 4.340 0.013 0.000 0.250 230 R C 2.178 178.486 176.300 0.014 0.000 1.150 230 R CA 1.905 58.010 56.100 0.009 0.000 0.966 230 R CB -0.268 30.035 30.300 0.005 0.000 0.869 230 R HN 0.643 nan 8.270 nan 0.000 0.445 231 E N 0.464 120.659 120.200 -0.009 0.000 2.051 231 E HA -0.156 4.202 4.350 0.013 0.000 0.192 231 E C 1.825 178.439 176.600 0.024 0.000 0.991 231 E CA 1.717 58.119 56.400 0.003 0.000 0.799 231 E CB -0.231 29.463 29.700 -0.009 0.000 0.748 231 E HN 0.346 nan 8.360 nan 0.000 0.449 232 A N 0.611 123.442 122.820 0.017 0.000 1.877 232 A HA -0.156 4.172 4.320 0.013 0.000 0.216 232 A C 2.384 180.073 177.584 0.174 0.000 1.186 232 A CA 1.604 53.697 52.037 0.093 0.000 0.620 232 A CB -0.906 18.141 19.000 0.077 0.000 0.822 232 A HN 0.352 nan 8.150 nan 0.000 0.443 233 L N -1.067 120.272 121.223 0.194 0.000 2.042 233 L HA -0.252 4.096 4.340 0.013 0.000 0.210 233 L C 2.915 179.846 176.870 0.102 0.000 1.076 233 L CA 1.727 56.691 54.840 0.207 0.000 0.749 233 L CB -0.526 41.652 42.059 0.198 0.000 0.893 233 L HN 0.384 nan 8.230 nan 0.000 0.432 234 R N -0.293 120.246 120.500 0.065 0.000 2.083 234 R HA -0.209 4.139 4.340 0.013 0.000 0.237 234 R C 2.282 178.602 176.300 0.032 0.000 1.137 234 R CA 1.646 57.766 56.100 0.034 0.000 0.951 234 R CB -0.332 29.983 30.300 0.024 0.000 0.851 234 R HN 0.529 nan 8.270 nan 0.000 0.434 235 Q N -0.453 119.375 119.800 0.047 0.000 2.230 235 Q HA -0.115 4.233 4.340 0.013 0.000 0.202 235 Q C 2.287 178.317 176.000 0.050 0.000 0.963 235 Q CA 1.366 57.194 55.803 0.043 0.000 0.866 235 Q CB 0.107 28.871 28.738 0.044 0.000 0.931 235 Q HN 0.568 nan 8.270 nan 0.000 0.452 236 C N -1.664 117.681 119.300 0.075 0.000 2.912 236 C HA 0.357 4.825 4.460 0.013 0.000 0.274 236 C C 0.869 175.886 174.990 0.046 0.000 1.248 236 C CA -0.988 58.077 59.018 0.078 0.000 1.694 236 C CB -0.888 26.927 27.740 0.125 0.000 2.024 236 C HN 0.254 nan 8.230 nan 0.000 0.605 237 L N 3.597 124.817 121.223 -0.004 0.000 2.660 237 L HA 0.287 4.635 4.340 0.013 0.000 0.272 237 L C -2.203 174.621 176.870 -0.077 0.000 1.194 237 L CA -0.645 54.122 54.840 -0.122 0.000 0.945 237 L CB -0.119 41.858 42.059 -0.138 0.000 1.212 237 L HN 0.160 nan 8.230 nan 0.000 0.490 238 P HA 0.081 nan 4.420 nan 0.000 0.269 238 P C -0.025 177.275 177.300 -0.000 0.000 1.215 238 P CA -0.266 62.831 63.100 -0.004 0.000 0.780 238 P CB 0.589 32.317 31.700 0.046 0.000 0.898 239 D N 1.088 121.498 120.400 0.017 0.000 2.104 239 D HA -0.183 4.464 4.640 0.013 0.000 0.194 239 D C 1.862 178.183 176.300 0.034 0.000 0.994 239 D CA 1.390 55.399 54.000 0.014 0.000 0.830 239 D CB -0.335 40.468 40.800 0.005 0.000 0.959 239 D HN 0.483 nan 8.370 nan 0.000 0.452 240 Q N 0.289 120.126 119.800 0.062 0.000 2.325 240 Q HA -0.145 4.203 4.340 0.013 0.000 0.211 240 Q C 2.231 178.393 176.000 0.270 0.000 0.988 240 Q CA 0.804 56.664 55.803 0.096 0.000 0.887 240 Q CB -0.591 28.228 28.738 0.134 0.000 0.915 240 Q HN 0.407 nan 8.270 nan 0.000 0.440 241 L N -0.365 120.969 121.223 0.185 0.000 2.477 241 L HA 0.054 4.402 4.340 0.013 0.000 0.220 241 L C 1.823 178.732 176.870 0.066 0.000 1.106 241 L CA 0.541 55.457 54.840 0.127 0.000 0.851 241 L CB 0.079 42.114 42.059 -0.039 0.000 0.994 241 L HN 0.128 nan 8.230 nan 0.000 0.462 242 K N -0.545 119.881 120.400 0.042 0.000 2.354 242 K HA 0.036 4.364 4.320 0.013 0.000 0.194 242 K C 0.253 176.869 176.600 0.026 0.000 1.045 242 K CA 0.037 56.337 56.287 0.022 0.000 1.026 242 K CB 0.329 32.830 32.500 0.003 0.000 0.866 242 K HN 0.287 nan 8.250 nan 0.000 0.530 243 D N -0.619 119.799 120.400 0.029 0.000 2.560 243 D HA -0.049 4.599 4.640 0.013 0.000 0.277 243 D C 1.081 177.389 176.300 0.014 0.000 1.194 243 D CA -0.251 53.755 54.000 0.010 0.000 1.092 243 D CB -0.084 40.709 40.800 -0.012 0.000 1.169 243 D HN -0.093 nan 8.370 nan 0.000 0.607 244 T N -3.447 111.100 114.554 -0.011 0.000 3.160 244 T HA 0.067 4.425 4.350 0.013 0.000 0.257 244 T C 0.936 175.611 174.700 -0.041 0.000 1.147 244 T CA 0.606 62.699 62.100 -0.012 0.000 1.064 244 T CB -1.271 67.586 68.868 -0.019 0.000 0.949 244 T HN 0.610 nan 8.240 nan 0.000 0.526 245 T N -1.025 113.463 114.554 -0.109 0.000 2.900 245 T HA 0.318 4.676 4.350 0.013 0.000 0.307 245 T C 0.445 175.035 174.700 -0.184 0.000 1.065 245 T CA -0.228 61.696 62.100 -0.292 0.000 1.105 245 T CB -0.053 68.469 68.868 -0.577 0.000 0.979 245 T HN 0.306 nan 8.240 nan 0.000 0.544 246 F N -1.118 118.837 119.950 0.008 0.000 2.611 246 F HA -0.301 4.234 4.527 0.013 0.000 0.542 246 F C 2.172 177.974 175.800 0.004 0.000 0.522 246 F CA 0.671 58.677 58.000 0.009 0.000 0.997 246 F CB -2.226 36.784 39.000 0.016 0.000 1.739 246 F HN 0.794 nan 8.300 nan 0.000 0.263 247 A N -0.651 122.253 122.820 0.140 0.000 1.978 247 A HA -0.224 4.104 4.320 0.013 0.000 0.220 247 A C 1.976 179.595 177.584 0.059 0.000 1.170 247 A CA 2.320 54.406 52.037 0.082 0.000 0.636 247 A CB -0.422 18.604 19.000 0.043 0.000 0.810 247 A HN 0.549 nan 8.150 nan 0.000 0.448 248 Q N -0.618 119.212 119.800 0.049 0.000 2.008 248 Q HA -0.001 4.347 4.340 0.013 0.000 0.196 248 Q C 2.098 178.129 176.000 0.053 0.000 0.973 248 Q CA 1.545 57.368 55.803 0.034 0.000 0.826 248 Q CB -0.935 27.812 28.738 0.015 0.000 0.894 248 Q HN 0.348 nan 8.270 nan 0.000 0.439 249 V N 0.825 120.794 119.914 0.092 0.000 2.453 249 V HA -0.203 3.925 4.120 0.013 0.000 0.252 249 V C 1.688 177.828 176.094 0.076 0.000 1.068 249 V CA 1.435 63.800 62.300 0.108 0.000 1.070 249 V CB -0.486 31.465 31.823 0.212 0.000 0.664 249 V HN 0.327 nan 8.190 nan 0.000 0.461 250 L N 0.347 121.619 121.223 0.081 0.000 2.629 250 L HA 0.057 4.405 4.340 0.013 0.000 0.230 250 L C 2.225 179.100 176.870 0.009 0.000 1.151 250 L CA 0.137 54.998 54.840 0.035 0.000 0.924 250 L CB -0.415 41.672 42.059 0.046 0.000 1.137 250 L HN 0.365 nan 8.230 nan 0.000 0.457 251 K N 0.110 120.518 120.400 0.013 0.000 2.152 251 K HA -0.245 4.083 4.320 0.013 0.000 0.206 251 K C 1.607 178.198 176.600 -0.016 0.000 1.048 251 K CA 1.933 58.220 56.287 0.000 0.000 0.933 251 K CB -0.248 32.254 32.500 0.004 0.000 0.721 251 K HN 0.186 nan 8.250 nan 0.000 0.447 252 D N 0.306 120.694 120.400 -0.019 0.000 2.183 252 D HA -0.103 4.545 4.640 0.013 0.000 0.205 252 D C -0.226 176.039 176.300 -0.059 0.000 0.962 252 D CA 0.518 54.497 54.000 -0.034 0.000 0.849 252 D CB -0.132 40.651 40.800 -0.029 0.000 0.978 252 D HN 0.196 nan 8.370 nan 0.000 0.488 253 D N 0.819 121.179 120.400 -0.068 0.000 2.416 253 D HA -0.026 4.622 4.640 0.013 0.000 0.240 253 D C 0.984 177.204 176.300 -0.133 0.000 1.250 253 D CA 0.132 54.062 54.000 -0.115 0.000 0.967 253 D CB 1.135 41.863 40.800 -0.121 0.000 1.059 253 D HN 0.061 nan 8.370 nan 0.000 0.512 254 T N 0.963 115.432 114.554 -0.142 0.000 2.857 254 T HA -0.122 4.236 4.350 0.013 0.000 0.266 254 T C 1.720 176.285 174.700 -0.225 0.000 1.048 254 T CA 1.519 63.536 62.100 -0.138 0.000 1.139 254 T CB 0.306 69.107 68.868 -0.112 0.000 0.874 254 T HN 0.275 nan 8.240 nan 0.000 0.455 255 T N 1.378 115.726 114.554 -0.343 0.000 2.674 255 T HA -0.082 4.275 4.350 0.013 0.000 0.265 255 T C 2.139 176.340 174.700 -0.832 0.000 1.039 255 T CA 1.987 63.698 62.100 -0.649 0.000 1.150 255 T CB -0.953 67.447 68.868 -0.781 0.000 0.864 255 T HN 0.424 nan 8.240 nan 0.000 0.427 256 T N 2.550 116.767 114.554 -0.562 0.000 2.759 256 T HA -0.121 4.237 4.350 0.013 0.000 0.269 256 T C 2.014 176.674 174.700 -0.067 0.000 1.042 256 T CA 1.491 63.434 62.100 -0.261 0.000 1.140 256 T CB -0.240 68.549 68.868 -0.131 0.000 0.864 256 T HN 0.656 nan 8.240 nan 0.000 0.455 257 K N 1.328 121.673 120.400 -0.092 0.000 2.167 257 K HA 0.041 4.369 4.320 0.013 0.000 0.203 257 K C 2.361 178.964 176.600 0.005 0.000 1.052 257 K CA 0.777 57.055 56.287 -0.015 0.000 0.956 257 K CB -0.125 32.364 32.500 -0.019 0.000 0.735 257 K HN 0.150 nan 8.250 nan 0.000 0.451 258 R N 0.106 120.569 120.500 -0.061 0.000 2.115 258 R HA -0.102 4.246 4.340 0.013 0.000 0.230 258 R C 1.476 177.868 176.300 0.154 0.000 1.111 258 R CA 1.417 57.513 56.100 -0.005 0.000 0.976 258 R CB -0.085 30.163 30.300 -0.087 0.000 0.870 258 R HN 0.338 nan 8.270 nan 0.000 0.445 259 W N 0.455 121.758 121.300 0.005 0.000 2.407 259 W HA -0.080 4.587 4.660 0.013 0.000 0.305 259 W C 1.964 178.490 176.519 0.013 0.000 1.196 259 W CA 0.054 57.405 57.345 0.011 0.000 1.311 259 W CB -0.980 28.486 29.460 0.010 0.000 1.135 259 W HN 0.122 nan 8.180 nan 0.000 0.514 260 L N 0.844 122.216 121.223 0.249 0.000 2.191 260 L HA -0.133 4.214 4.340 0.013 0.000 0.212 260 L C 1.988 178.916 176.870 0.097 0.000 1.103 260 L CA 2.220 57.142 54.840 0.136 0.000 0.769 260 L CB -1.289 40.825 42.059 0.090 0.000 0.908 260 L HN -0.039 nan 8.230 nan 0.000 0.438 261 A N -0.839 122.042 122.820 0.101 0.000 1.854 261 A HA -0.181 4.146 4.320 0.013 0.000 0.214 261 A C 2.026 179.655 177.584 0.075 0.000 1.192 261 A CA 0.894 52.974 52.037 0.073 0.000 0.611 261 A CB -0.416 18.620 19.000 0.062 0.000 0.832 261 A HN 0.474 nan 8.150 nan 0.000 0.442 262 Q N -0.467 119.396 119.800 0.104 0.000 2.181 262 Q HA -0.137 4.211 4.340 0.013 0.000 0.205 262 Q C 2.060 178.099 176.000 0.065 0.000 0.980 262 Q CA 0.988 56.843 55.803 0.087 0.000 0.862 262 Q CB -0.458 28.347 28.738 0.113 0.000 0.905 262 Q HN 0.652 nan 8.270 nan 0.000 0.429 263 L N 0.273 121.538 121.223 0.071 0.000 1.994 263 L HA -0.134 4.213 4.340 0.013 0.000 0.208 263 L C 2.190 179.079 176.870 0.031 0.000 1.071 263 L CA 1.453 56.324 54.840 0.050 0.000 0.745 263 L CB -0.883 41.208 42.059 0.052 0.000 0.892 263 L HN 0.009 nan 8.230 nan 0.000 0.431 264 V N 0.925 120.856 119.914 0.028 0.000 2.332 264 V HA -0.317 3.810 4.120 0.013 0.000 0.248 264 V C 2.727 178.834 176.094 0.021 0.000 1.055 264 V CA 2.265 64.575 62.300 0.017 0.000 1.038 264 V CB -0.764 31.071 31.823 0.019 0.000 0.651 264 V HN 0.511 nan 8.190 nan 0.000 0.450 265 K N 0.533 120.950 120.400 0.029 0.000 2.097 265 K HA -0.176 4.152 4.320 0.013 0.000 0.206 265 K C 1.816 178.431 176.600 0.024 0.000 1.049 265 K CA 2.014 58.316 56.287 0.026 0.000 0.933 265 K CB -0.319 32.199 32.500 0.031 0.000 0.717 265 K HN 0.626 nan 8.250 nan 0.000 0.442 266 N N 0.029 118.745 118.700 0.027 0.000 2.244 266 N HA -0.079 4.668 4.740 0.013 0.000 0.183 266 N C 1.320 176.843 175.510 0.022 0.000 1.016 266 N CA 0.890 53.955 53.050 0.025 0.000 0.866 266 N CB 0.021 38.525 38.487 0.029 0.000 0.980 266 N HN 0.165 nan 8.380 nan 0.000 0.430 267 L N 1.303 122.539 121.223 0.022 0.000 2.554 267 L HA -0.003 4.345 4.340 0.013 0.000 0.226 267 L C 0.648 177.527 176.870 0.014 0.000 1.137 267 L CA 0.020 54.871 54.840 0.019 0.000 0.863 267 L CB -0.264 41.805 42.059 0.017 0.000 0.985 267 L HN 0.272 nan 8.230 nan 0.000 0.451 268 Q N 1.390 121.197 119.800 0.013 0.000 2.297 268 Q HA 0.145 4.493 4.340 0.013 0.000 0.267 268 Q C -0.509 175.497 176.000 0.009 0.000 1.006 268 Q CA -0.010 55.799 55.803 0.010 0.000 0.896 268 Q CB 0.891 29.636 28.738 0.011 0.000 1.186 268 Q HN 0.324 nan 8.270 nan 0.000 0.392 269 E N 0.000 120.204 120.200 0.007 0.000 2.725 269 E HA 0.000 4.358 4.350 0.013 0.000 0.291 269 E CA 0.000 56.403 56.400 0.006 0.000 0.976 269 E CB 0.000 29.703 29.700 0.005 0.000 0.812 269 E HN 0.000 nan 8.360 nan 0.000 0.440