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 1nxk_1_C DATA FIRST_RESID 41 DATA SEQUENCE QQFPQFHVKS GLQIKKNAII DDYKVTSQVL GLGINGKVLQ IFNKRTQEKF DATA SEQUENCE ALKXLQDCPK ARREVELHWR ASQCPHIVRI VDVYENLYAG RKCLLIVXEC DATA SEQUENCE LDGGELFSRI QDRGDQAFTE REASEIXKSI GEAIQYLHSI NIAHRDVKPE DATA SEQUENCE NLLYTSKRPN AILKLTDFGF AKETTXXXXX XXXXXXPYYV APEVLGPEKY DATA SEQUENCE DKSCDXWSLG VIXYILLCGY PPFYSNHGLA ISPGXKTRIR XGQYEFPNPE DATA SEQUENCE WSEVSEEVKX LIRNLLKTEP TQRXTITEFX NHPWIXQSTK VPQTPLHTSR DATA SEQUENCE VLKEDKERWE DVKEEXT 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 41 Q HA 0.000 nan 4.340 nan 0.000 0.214 41 Q C 0.000 176.018 176.000 0.030 0.000 1.003 41 Q CA 0.000 55.821 55.803 0.029 0.000 1.022 41 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 42 Q N 1.259 121.082 119.800 0.038 0.000 1.275 42 Q HA 0.232 4.572 4.340 0.000 0.000 0.133 42 Q C -1.160 174.869 176.000 0.049 0.000 0.604 42 Q CA 0.644 56.470 55.803 0.038 0.000 0.612 42 Q CB 0.413 29.169 28.738 0.030 0.000 1.072 42 Q HN 0.504 nan 8.270 nan 0.000 0.327 43 F N 0.995 120.975 119.950 0.051 0.000 2.629 43 F HA 0.819 5.347 4.527 0.000 0.000 0.386 43 F C -1.764 174.081 175.800 0.075 0.000 1.135 43 F CA -1.375 56.657 58.000 0.054 0.000 1.116 43 F CB -0.518 38.501 39.000 0.032 0.000 1.426 43 F HN -0.096 nan 8.300 nan 0.000 0.501 44 P HA 0.200 nan 4.420 nan 0.000 0.228 44 P C 0.170 177.395 177.300 -0.125 0.000 1.748 44 P CA 0.271 63.368 63.100 -0.004 0.000 0.909 44 P CB 0.312 32.004 31.700 -0.013 0.000 1.882 45 Q N 0.383 120.197 119.800 0.024 0.000 2.077 45 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 45 Q C 1.650 177.663 176.000 0.021 0.000 0.989 45 Q CA 1.944 57.765 55.803 0.031 0.000 0.853 45 Q CB -0.620 28.166 28.738 0.080 0.000 0.907 45 Q HN 0.469 nan 8.270 nan 0.000 0.418 46 F N -1.611 118.337 119.950 -0.003 0.000 2.236 46 F HA -0.217 4.310 4.527 0.000 0.000 0.302 46 F C 1.699 177.488 175.800 -0.018 0.000 1.073 46 F CA 1.217 59.193 58.000 -0.040 0.000 1.336 46 F CB -0.540 38.397 39.000 -0.104 0.000 1.040 46 F HN 0.144 nan 8.300 nan 0.000 0.507 47 H N 0.669 119.157 119.070 -0.971 0.000 2.563 47 H HA 0.235 4.791 4.556 0.000 0.000 0.272 47 H C -0.172 175.010 175.328 -0.243 0.000 1.005 47 H CA 0.210 55.847 56.048 -0.685 0.000 1.171 47 H CB -0.314 28.989 29.762 -0.765 0.000 1.351 47 H HN 0.139 nan 8.280 nan 0.000 0.602 48 V N 1.869 121.767 119.914 -0.026 0.000 2.350 48 V HA 0.185 4.306 4.120 0.000 0.000 0.276 48 V C 0.325 176.444 176.094 0.041 0.000 1.028 48 V CA -0.563 61.745 62.300 0.014 0.000 0.860 48 V CB 1.805 33.635 31.823 0.011 0.000 0.990 48 V HN 0.138 nan 8.190 nan 0.000 0.453 49 K N 3.481 123.911 120.400 0.050 0.000 2.281 49 K HA 0.677 4.998 4.320 0.000 0.000 0.242 49 K C 0.259 176.919 176.600 0.101 0.000 0.971 49 K CA -0.488 55.834 56.287 0.058 0.000 0.834 49 K CB 1.934 34.445 32.500 0.018 0.000 1.181 49 K HN 0.688 nan 8.250 nan 0.000 0.435 50 S N 0.807 116.589 115.700 0.137 0.000 2.593 50 S HA 0.400 4.870 4.470 0.000 0.000 0.269 50 S C 0.509 175.320 174.600 0.353 0.000 1.334 50 S CA -0.409 57.907 58.200 0.192 0.000 1.015 50 S CB 0.965 64.275 63.200 0.184 0.000 0.912 50 S HN 0.737 nan 8.310 nan 0.000 0.541 51 G N 0.174 109.131 108.800 0.261 0.000 2.557 51 G HA2 0.499 4.459 3.960 0.000 0.000 0.292 51 G HA3 0.499 4.459 3.960 0.000 0.000 0.292 51 G C -0.758 174.115 174.900 -0.044 0.000 1.237 51 G CA -0.891 44.367 45.100 0.262 0.000 0.978 51 G HN 0.749 nan 8.290 nan 0.000 0.498 52 L N -0.556 120.287 121.223 -0.633 0.000 2.326 52 L HA 0.519 4.859 4.340 0.000 0.000 0.278 52 L C -0.098 176.443 176.870 -0.549 0.000 1.092 52 L CA -0.482 53.654 54.840 -1.174 0.000 0.810 52 L CB 1.645 42.775 42.059 -1.548 0.000 1.153 52 L HN 0.443 nan 8.230 nan 0.000 0.439 53 Q N 5.021 124.542 119.800 -0.464 0.000 2.607 53 Q HA 0.413 4.753 4.340 0.000 0.000 0.247 53 Q C -0.967 174.852 176.000 -0.302 0.000 1.033 53 Q CA -0.218 55.411 55.803 -0.290 0.000 0.769 53 Q CB 0.186 28.803 28.738 -0.201 0.000 1.169 53 Q HN 0.653 nan 8.270 nan 0.000 0.508 54 I N 3.303 123.705 120.570 -0.280 0.000 2.826 54 I HA -0.101 4.069 4.170 0.000 0.000 0.295 54 I C 0.512 176.490 176.117 -0.232 0.000 1.213 54 I CA 0.664 61.811 61.300 -0.256 0.000 1.436 54 I CB 0.304 38.197 38.000 -0.180 0.000 1.348 54 I HN 0.418 nan 8.210 nan 0.000 0.570 55 K N 6.721 126.928 120.400 -0.322 0.000 2.118 55 K HA 0.283 4.603 4.320 0.000 0.000 0.267 55 K C 0.330 176.881 176.600 -0.082 0.000 0.991 55 K CA -0.830 55.295 56.287 -0.269 0.000 0.916 55 K CB 1.394 33.568 32.500 -0.543 0.000 1.041 55 K HN 0.380 nan 8.250 nan 0.000 0.455 56 K N 0.666 121.067 120.400 0.001 0.000 2.391 56 K HA 0.022 4.342 4.320 0.000 0.000 0.197 56 K C 0.105 176.771 176.600 0.111 0.000 1.087 56 K CA 0.113 56.436 56.287 0.059 0.000 1.012 56 K CB -0.420 32.092 32.500 0.021 0.000 0.925 56 K HN 0.731 nan 8.250 nan 0.000 0.547 57 N N 1.286 120.063 118.700 0.128 0.000 2.374 57 N HA 0.129 4.869 4.740 0.000 0.000 0.241 57 N C -0.115 175.493 175.510 0.165 0.000 1.262 57 N CA -0.039 53.089 53.050 0.130 0.000 0.880 57 N CB 0.436 39.000 38.487 0.128 0.000 1.105 57 N HN 0.054 nan 8.380 nan 0.000 0.438 58 A N 1.798 124.667 122.820 0.082 0.000 2.548 58 A HA -0.009 4.311 4.320 0.000 0.000 0.247 58 A C 1.216 178.774 177.584 -0.043 0.000 1.067 58 A CA -0.421 51.634 52.037 0.030 0.000 0.757 58 A CB -0.576 18.435 19.000 0.018 0.000 0.996 58 A HN 0.941 nan 8.150 nan 0.000 0.504 59 I N 3.436 123.865 120.570 -0.234 0.000 2.335 59 I HA -0.234 3.936 4.170 0.000 0.000 0.251 59 I C 2.020 178.023 176.117 -0.191 0.000 1.129 59 I CA 1.901 62.852 61.300 -0.582 0.000 1.402 59 I CB -0.074 37.428 38.000 -0.830 0.000 1.069 59 I HN 0.845 nan 8.210 nan 0.000 0.424 60 I N -1.910 118.608 120.570 -0.086 0.000 2.850 60 I HA -0.212 3.958 4.170 0.000 0.000 0.266 60 I C 1.197 177.318 176.117 0.007 0.000 1.257 60 I CA 1.248 62.544 61.300 -0.007 0.000 1.465 60 I CB -0.890 37.117 38.000 0.012 0.000 1.091 60 I HN 0.136 nan 8.210 nan 0.000 0.467 61 D N 1.737 122.136 120.400 -0.001 0.000 2.312 61 D HA -0.102 4.538 4.640 0.000 0.000 0.211 61 D C 1.350 177.643 176.300 -0.010 0.000 0.964 61 D CA 0.982 54.987 54.000 0.008 0.000 0.877 61 D CB -0.009 40.807 40.800 0.027 0.000 0.924 61 D HN 0.526 nan 8.370 nan 0.000 0.515 62 D N -1.838 118.552 120.400 -0.017 0.000 2.479 62 D HA 0.070 4.710 4.640 0.000 0.000 0.221 62 D C -0.138 175.942 176.300 -0.366 0.000 1.104 62 D CA 0.172 54.080 54.000 -0.153 0.000 0.849 62 D CB 0.843 41.593 40.800 -0.082 0.000 1.072 62 D HN 0.193 nan 8.370 nan 0.000 0.502 63 Y N -0.158 120.115 120.300 -0.045 0.000 2.615 63 Y HA 0.383 4.933 4.550 0.000 0.000 0.341 63 Y C -0.224 175.688 175.900 0.020 0.000 1.089 63 Y CA -1.377 56.719 58.100 -0.008 0.000 1.049 63 Y CB 1.609 40.027 38.460 -0.070 0.000 1.296 63 Y HN -0.454 nan 8.280 nan 0.000 0.470 64 K N 1.194 121.756 120.400 0.270 0.000 2.235 64 K HA 0.664 4.984 4.320 0.000 0.000 0.266 64 K C -1.893 174.837 176.600 0.217 0.000 0.980 64 K CA -0.423 55.993 56.287 0.215 0.000 0.849 64 K CB 1.008 33.656 32.500 0.247 0.000 1.098 64 K HN 0.446 nan 8.250 nan 0.000 0.445 65 V N 4.507 124.495 119.914 0.125 0.000 2.435 65 V HA 0.460 4.580 4.120 0.000 0.000 0.290 65 V C 0.353 176.495 176.094 0.080 0.000 1.030 65 V CA -0.527 61.806 62.300 0.055 0.000 0.881 65 V CB 1.188 33.008 31.823 -0.005 0.000 0.983 65 V HN 1.028 nan 8.190 nan 0.000 0.445 66 T N 0.668 115.265 114.554 0.072 0.000 2.922 66 T HA 0.356 4.706 4.350 0.000 0.000 0.281 66 T C 0.863 175.587 174.700 0.040 0.000 1.005 66 T CA 0.088 62.246 62.100 0.096 0.000 0.982 66 T CB 1.734 70.708 68.868 0.177 0.000 1.158 66 T HN 0.688 nan 8.240 nan 0.000 0.566 67 S N -1.726 114.002 115.700 0.047 0.000 2.597 67 S HA 0.296 4.766 4.470 0.000 0.000 0.224 67 S C 1.021 175.632 174.600 0.019 0.000 0.955 67 S CA 0.035 58.248 58.200 0.023 0.000 0.933 67 S CB -0.853 62.365 63.200 0.029 0.000 0.788 67 S HN 1.183 nan 8.310 nan 0.000 0.488 68 Q N 1.273 121.091 119.800 0.030 0.000 2.381 68 Q HA 0.539 4.879 4.340 0.000 0.000 0.243 68 Q C -0.136 175.863 176.000 -0.001 0.000 1.154 68 Q CA -0.300 55.518 55.803 0.025 0.000 0.899 68 Q CB -0.367 28.401 28.738 0.051 0.000 1.396 68 Q HN 0.466 nan 8.270 nan 0.000 0.485 69 V N 4.864 124.776 119.914 -0.004 0.000 2.421 69 V HA -0.009 4.111 4.120 0.000 0.000 0.271 69 V C 1.643 177.729 176.094 -0.012 0.000 1.031 69 V CA 0.236 62.528 62.300 -0.015 0.000 1.032 69 V CB 0.337 32.153 31.823 -0.012 0.000 1.009 69 V HN 1.006 nan 8.190 nan 0.000 0.477 70 L N 4.543 125.754 121.223 -0.021 0.000 2.093 70 L HA 0.209 4.549 4.340 0.000 0.000 0.208 70 L C 1.129 177.992 176.870 -0.011 0.000 1.085 70 L CA 1.426 56.257 54.840 -0.016 0.000 0.755 70 L CB -0.278 41.768 42.059 -0.022 0.000 0.904 70 L HN 0.843 nan 8.230 nan 0.000 0.435 71 G N -1.038 107.753 108.800 -0.015 0.000 2.316 71 G HA2 0.284 4.244 3.960 0.000 0.000 0.296 71 G HA3 0.284 4.244 3.960 0.000 0.000 0.296 71 G C -1.644 173.246 174.900 -0.017 0.000 1.399 71 G CA -0.892 44.200 45.100 -0.013 0.000 0.833 71 G HN -0.092 nan 8.290 nan 0.000 0.565 72 L N 1.700 122.913 121.223 -0.016 0.000 2.264 72 L HA 0.580 4.921 4.340 0.000 0.000 0.287 72 L C 1.186 178.037 176.870 -0.031 0.000 1.039 72 L CA -0.579 54.248 54.840 -0.022 0.000 0.829 72 L CB 0.868 42.917 42.059 -0.016 0.000 1.211 72 L HN 0.744 nan 8.230 nan 0.000 0.427 73 G N 3.125 111.903 108.800 -0.036 0.000 2.580 73 G HA2 0.500 4.460 3.960 0.000 0.000 0.278 73 G HA3 0.500 4.460 3.960 0.000 0.000 0.278 73 G C 0.031 174.876 174.900 -0.092 0.000 1.212 73 G CA -0.828 44.240 45.100 -0.053 0.000 0.939 73 G HN 0.483 nan 8.290 nan 0.000 0.513 74 I N 1.484 121.954 120.570 -0.168 0.000 2.742 74 I HA -0.131 4.039 4.170 0.000 0.000 0.287 74 I C 0.493 176.523 176.117 -0.145 0.000 1.186 74 I CA 0.298 61.440 61.300 -0.263 0.000 1.417 74 I CB 0.208 37.857 38.000 -0.586 0.000 1.377 74 I HN 0.573 nan 8.210 nan 0.000 0.556 75 N N 3.767 122.414 118.700 -0.089 0.000 2.815 75 N HA -0.157 4.583 4.740 0.000 0.000 0.247 75 N C -0.029 175.463 175.510 -0.029 0.000 1.030 75 N CA 1.270 54.298 53.050 -0.037 0.000 0.881 75 N CB -1.139 37.336 38.487 -0.020 0.000 1.134 75 N HN 0.891 nan 8.380 nan 0.000 0.582 76 G N -1.913 106.864 108.800 -0.038 0.000 2.732 76 G HA2 0.627 4.587 3.960 0.000 0.000 0.296 76 G HA3 0.627 4.587 3.960 0.000 0.000 0.296 76 G C -0.684 174.195 174.900 -0.035 0.000 1.448 76 G CA 0.017 45.097 45.100 -0.032 0.000 0.911 76 G HN 0.384 nan 8.290 nan 0.000 0.528 77 K N -0.173 120.201 120.400 -0.043 0.000 2.185 77 K HA 0.744 5.064 4.320 0.000 0.000 0.271 77 K C -0.182 176.390 176.600 -0.047 0.000 1.013 77 K CA -0.457 55.804 56.287 -0.045 0.000 0.943 77 K CB 1.542 34.008 32.500 -0.056 0.000 0.998 77 K HN 1.094 nan 8.250 nan 0.000 0.468 78 V N 3.920 123.811 119.914 -0.038 0.000 2.350 78 V HA 0.403 4.524 4.120 0.000 0.000 0.285 78 V C -0.092 175.973 176.094 -0.049 0.000 1.014 78 V CA -0.689 61.588 62.300 -0.038 0.000 0.831 78 V CB 0.638 32.450 31.823 -0.019 0.000 1.000 78 V HN 0.772 nan 8.190 nan 0.000 0.433 79 L N 3.512 124.695 121.223 -0.068 0.000 2.387 79 L HA 0.590 4.930 4.340 0.000 0.000 0.266 79 L C 0.114 176.926 176.870 -0.096 0.000 1.059 79 L CA -0.590 54.205 54.840 -0.076 0.000 0.801 79 L CB 1.542 43.547 42.059 -0.090 0.000 1.223 79 L HN 0.623 nan 8.230 nan 0.000 0.456 80 Q N 2.505 122.237 119.800 -0.113 0.000 2.314 80 Q HA 0.585 4.926 4.340 0.000 0.000 0.259 80 Q C -1.031 174.777 176.000 -0.320 0.000 0.951 80 Q CA -0.449 55.235 55.803 -0.198 0.000 0.909 80 Q CB 1.283 29.916 28.738 -0.175 0.000 1.236 80 Q HN 0.544 nan 8.270 nan 0.000 0.444 81 I N -0.574 119.770 120.570 -0.376 0.000 3.067 81 I HA 0.693 4.864 4.170 0.000 0.000 0.312 81 I C -1.299 174.504 176.117 -0.523 0.000 1.073 81 I CA -1.293 59.795 61.300 -0.354 0.000 1.016 81 I CB 1.739 39.645 38.000 -0.157 0.000 1.227 81 I HN 0.420 nan 8.210 nan 0.000 0.456 82 F N 1.104 121.213 119.950 0.265 0.000 2.529 82 F HA 0.371 4.898 4.527 0.000 0.000 0.320 82 F C 0.179 176.184 175.800 0.341 0.000 1.118 82 F CA -0.746 57.426 58.000 0.287 0.000 0.915 82 F CB 1.421 40.511 39.000 0.150 0.000 1.161 82 F HN 0.494 nan 8.300 nan 0.000 0.445 83 N N 4.036 123.029 118.700 0.487 0.000 2.421 83 N HA 0.020 4.760 4.740 0.000 0.000 0.260 83 N C 0.948 176.479 175.510 0.035 0.000 1.173 83 N CA 0.271 53.372 53.050 0.085 0.000 0.960 83 N CB 0.491 39.061 38.487 0.138 0.000 1.273 83 N HN 0.711 nan 8.380 nan 0.000 0.497 84 K N 2.304 122.693 120.400 -0.019 0.000 2.148 84 K HA -0.285 4.035 4.320 0.000 0.000 0.213 84 K C 1.754 178.347 176.600 -0.011 0.000 1.050 84 K CA 1.658 57.944 56.287 -0.000 0.000 0.932 84 K CB 0.064 32.549 32.500 -0.025 0.000 0.717 84 K HN 0.537 nan 8.250 nan 0.000 0.462 85 R N 0.530 121.003 120.500 -0.046 0.000 2.055 85 R HA -0.102 4.239 4.340 0.000 0.000 0.228 85 R C 2.347 178.653 176.300 0.010 0.000 1.143 85 R CA 2.080 58.167 56.100 -0.022 0.000 0.945 85 R CB -0.252 30.024 30.300 -0.039 0.000 0.841 85 R HN 0.351 nan 8.270 nan 0.000 0.429 86 T N -2.982 111.591 114.554 0.032 0.000 3.065 86 T HA 0.049 4.399 4.350 0.000 0.000 0.252 86 T C 0.945 175.698 174.700 0.089 0.000 1.099 86 T CA 0.685 62.824 62.100 0.064 0.000 1.063 86 T CB 0.306 69.231 68.868 0.095 0.000 0.948 86 T HN 0.429 nan 8.240 nan 0.000 0.506 87 Q N 0.264 120.134 119.800 0.116 0.000 2.342 87 Q HA -0.182 4.158 4.340 0.000 0.000 0.196 87 Q C -0.372 175.770 176.000 0.237 0.000 0.629 87 Q CA 1.334 57.224 55.803 0.145 0.000 1.365 87 Q CB -1.944 26.833 28.738 0.065 0.000 1.406 87 Q HN 0.877 nan 8.270 nan 0.000 0.840 88 E N 0.728 121.072 120.200 0.241 0.000 2.425 88 E HA 0.165 4.516 4.350 0.000 0.000 0.258 88 E C -0.370 176.372 176.600 0.238 0.000 1.151 88 E CA 0.033 56.536 56.400 0.171 0.000 0.958 88 E CB 0.417 30.133 29.700 0.027 0.000 0.968 88 E HN 0.074 nan 8.360 nan 0.000 0.451 89 K N 1.013 121.413 120.400 0.000 0.000 2.172 89 K HA 0.420 4.740 4.320 0.000 0.000 0.276 89 K C -1.083 175.325 176.600 -0.320 0.000 1.013 89 K CA -0.060 56.167 56.287 -0.100 0.000 0.913 89 K CB 0.584 33.045 32.500 -0.065 0.000 1.055 89 K HN 0.277 nan 8.250 nan 0.000 0.461 90 F N 0.574 120.434 119.950 -0.150 0.000 2.601 90 F HA 0.491 5.019 4.527 0.000 0.000 0.309 90 F C -0.256 175.440 175.800 -0.174 0.000 1.089 90 F CA -0.967 56.973 58.000 -0.101 0.000 0.940 90 F CB 1.868 40.846 39.000 -0.037 0.000 1.273 90 F HN 0.480 nan 8.300 nan 0.000 0.450 91 A N 2.095 124.972 122.820 0.095 0.000 2.293 91 A HA 0.826 5.146 4.320 0.000 0.000 0.302 91 A C -1.762 175.799 177.584 -0.038 0.000 1.119 91 A CA -0.498 51.536 52.037 -0.004 0.000 0.823 91 A CB 1.293 20.300 19.000 0.013 0.000 1.097 91 A HN 0.703 nan 8.150 nan 0.000 0.491 92 L N 1.029 122.208 121.223 -0.074 0.000 2.482 92 L HA 0.520 4.860 4.340 0.000 0.000 0.269 92 L C -0.337 176.490 176.870 -0.072 0.000 0.967 92 L CA -0.200 54.579 54.840 -0.101 0.000 0.851 92 L CB 1.463 43.424 42.059 -0.164 0.000 1.242 92 L HN 0.849 nan 8.230 nan 0.000 0.404 96 Q N 0.981 120.787 119.800 0.010 0.000 2.332 96 Q HA 0.253 4.593 4.340 0.000 0.000 0.263 96 Q C -0.266 175.747 176.000 0.022 0.000 0.979 96 Q CA -0.206 55.610 55.803 0.021 0.000 0.885 96 Q CB 0.735 29.487 28.738 0.024 0.000 1.218 96 Q HN 0.517 nan 8.270 nan 0.000 0.405 97 D N 0.320 120.734 120.400 0.024 0.000 2.458 97 D HA 0.377 5.017 4.640 0.000 0.000 0.243 97 D C 0.081 176.392 176.300 0.019 0.000 1.146 97 D CA 0.984 54.996 54.000 0.020 0.000 0.877 97 D CB -0.036 40.776 40.800 0.019 0.000 1.176 97 D HN 1.059 nan 8.370 nan 0.000 0.461 98 C N 1.811 121.121 119.300 0.017 0.000 3.034 98 C HA 0.300 4.760 4.460 0.000 0.000 0.336 98 C C -2.114 172.887 174.990 0.019 0.000 1.304 98 C CA -1.134 57.895 59.018 0.018 0.000 1.197 98 C CB 0.687 28.439 27.740 0.020 0.000 1.373 98 C HN 0.314 nan 8.230 nan 0.000 0.459 99 P HA -0.135 nan 4.420 nan 0.000 0.214 99 P C 1.570 178.886 177.300 0.028 0.000 1.169 99 P CA 2.259 65.370 63.100 0.019 0.000 0.908 99 P CB 0.020 31.730 31.700 0.016 0.000 0.791 100 K N -0.747 119.673 120.400 0.033 0.000 2.074 100 K HA -0.165 4.155 4.320 0.000 0.000 0.209 100 K C 2.107 178.737 176.600 0.049 0.000 1.048 100 K CA 1.634 57.949 56.287 0.045 0.000 0.926 100 K CB -0.706 31.825 32.500 0.051 0.000 0.713 100 K HN 0.051 nan 8.250 nan 0.000 0.444 101 A N 1.674 124.517 122.820 0.039 0.000 1.858 101 A HA -0.176 4.145 4.320 0.000 0.000 0.216 101 A C 2.005 179.612 177.584 0.039 0.000 1.190 101 A CA 1.303 53.363 52.037 0.038 0.000 0.617 101 A CB -0.396 18.620 19.000 0.027 0.000 0.827 101 A HN 0.184 nan 8.150 nan 0.000 0.443 102 R N -0.755 119.762 120.500 0.028 0.000 2.159 102 R HA -0.115 4.225 4.340 0.000 0.000 0.237 102 R C 2.277 178.598 176.300 0.035 0.000 1.131 102 R CA 1.406 57.518 56.100 0.021 0.000 0.982 102 R CB -0.488 29.818 30.300 0.010 0.000 0.868 102 R HN 0.626 nan 8.270 nan 0.000 0.453 103 R N 1.134 121.662 120.500 0.047 0.000 2.062 103 R HA -0.143 4.197 4.340 0.000 0.000 0.231 103 R C 2.204 178.558 176.300 0.090 0.000 1.136 103 R CA 1.732 57.869 56.100 0.062 0.000 0.948 103 R CB -0.126 30.211 30.300 0.061 0.000 0.845 103 R HN 0.257 nan 8.270 nan 0.000 0.430 104 E N -0.366 119.894 120.200 0.099 0.000 2.038 104 E HA -0.201 4.149 4.350 0.000 0.000 0.195 104 E C 1.852 178.545 176.600 0.154 0.000 1.000 104 E CA 1.832 58.315 56.400 0.139 0.000 0.803 104 E CB -0.012 29.763 29.700 0.126 0.000 0.750 104 E HN 0.193 nan 8.360 nan 0.000 0.448 105 V N 0.839 120.818 119.914 0.109 0.000 2.332 105 V HA -0.273 3.848 4.120 0.000 0.000 0.248 105 V C 2.228 178.391 176.094 0.115 0.000 1.055 105 V CA 2.307 64.660 62.300 0.089 0.000 1.038 105 V CB -0.529 31.303 31.823 0.015 0.000 0.651 105 V HN 0.288 nan 8.190 nan 0.000 0.450 106 E N -0.120 120.138 120.200 0.095 0.000 2.031 106 E HA -0.171 4.179 4.350 0.000 0.000 0.193 106 E C 2.144 178.841 176.600 0.161 0.000 0.994 106 E CA 1.342 57.814 56.400 0.119 0.000 0.800 106 E CB -0.291 29.457 29.700 0.080 0.000 0.752 106 E HN 0.501 nan 8.360 nan 0.000 0.447 107 L N -0.477 120.829 121.223 0.138 0.000 2.012 107 L HA -0.243 4.097 4.340 0.000 0.000 0.210 107 L C 2.489 179.381 176.870 0.037 0.000 1.073 107 L CA 1.767 56.689 54.840 0.138 0.000 0.748 107 L CB -0.606 41.574 42.059 0.201 0.000 0.891 107 L HN 0.338 nan 8.230 nan 0.000 0.431 108 H N -0.851 118.107 119.070 -0.188 0.000 2.267 108 H HA -0.302 4.254 4.556 0.000 0.000 0.297 108 H C 2.221 177.407 175.328 -0.236 0.000 1.080 108 H CA 2.041 57.756 56.048 -0.556 0.000 1.278 108 H CB -0.150 29.415 29.762 -0.328 0.000 1.365 108 H HN 0.427 nan 8.280 nan 0.000 0.489 109 W N 1.999 123.271 121.300 -0.046 0.000 2.304 109 W HA -0.253 4.407 4.660 0.000 0.000 0.315 109 W C 2.046 178.564 176.519 -0.000 0.000 1.233 109 W CA 1.521 58.833 57.345 -0.055 0.000 1.261 109 W CB -0.202 29.230 29.460 -0.047 0.000 1.150 109 W HN 0.276 nan 8.180 nan 0.000 0.494 110 R N -0.039 120.507 120.500 0.077 0.000 2.096 110 R HA -0.131 4.209 4.340 0.000 0.000 0.235 110 R C 2.406 178.732 176.300 0.045 0.000 1.127 110 R CA 1.514 57.623 56.100 0.014 0.000 0.968 110 R CB -0.854 29.499 30.300 0.089 0.000 0.861 110 R HN 0.182 nan 8.270 nan 0.000 0.440 111 A N 0.401 123.244 122.820 0.038 0.000 1.929 111 A HA -0.122 4.198 4.320 0.000 0.000 0.216 111 A C 2.090 179.721 177.584 0.078 0.000 1.176 111 A CA 1.404 53.523 52.037 0.137 0.000 0.628 111 A CB -0.476 18.489 19.000 -0.058 0.000 0.816 111 A HN 0.285 nan 8.150 nan 0.000 0.444 112 S N -0.599 115.059 115.700 -0.070 0.000 2.484 112 S HA -0.254 4.216 4.470 0.000 0.000 0.250 112 S C 1.946 176.424 174.600 -0.203 0.000 0.995 112 S CA 1.770 59.890 58.200 -0.133 0.000 0.967 112 S CB -0.371 62.675 63.200 -0.256 0.000 0.752 112 S HN 0.677 nan 8.310 nan 0.000 0.517 113 Q N 0.141 119.820 119.800 -0.201 0.000 2.378 113 Q HA 0.087 4.427 4.340 0.000 0.000 0.205 113 Q C 0.708 176.509 176.000 -0.332 0.000 0.954 113 Q CA 0.598 56.254 55.803 -0.245 0.000 0.901 113 Q CB -0.199 28.447 28.738 -0.153 0.000 0.981 113 Q HN 0.615 nan 8.270 nan 0.000 0.483 114 C N 0.855 119.946 119.300 -0.349 0.000 2.388 114 C HA 0.436 4.896 4.460 0.000 0.000 0.362 114 C C -1.401 173.480 174.990 -0.181 0.000 1.266 114 C CA -1.971 56.821 59.018 -0.378 0.000 2.028 114 C CB 0.764 28.320 27.740 -0.306 0.000 2.440 114 C HN 0.421 nan 8.230 nan 0.000 0.547 115 P HA -0.113 nan 4.420 nan 0.000 0.218 115 P C 0.810 177.935 177.300 -0.292 0.000 1.148 115 P CA 1.514 64.459 63.100 -0.258 0.000 0.822 115 P CB -0.126 31.365 31.700 -0.348 0.000 0.784 116 H N -1.318 117.739 119.070 -0.022 0.000 2.566 116 H HA 0.223 4.779 4.556 0.000 0.000 0.280 116 H C 0.511 175.854 175.328 0.025 0.000 1.042 116 H CA 0.392 56.439 56.048 -0.002 0.000 1.168 116 H CB -0.333 29.428 29.762 -0.001 0.000 1.340 116 H HN 0.211 nan 8.280 nan 0.000 0.597 117 I N 0.826 121.456 120.570 0.098 0.000 2.478 117 I HA 0.021 4.191 4.170 0.000 0.000 0.287 117 I C 0.136 176.335 176.117 0.136 0.000 1.042 117 I CA -0.857 60.540 61.300 0.162 0.000 1.067 117 I CB 3.219 41.352 38.000 0.223 0.000 1.233 117 I HN -0.217 nan 8.210 nan 0.000 0.431 118 V N 7.565 127.591 119.914 0.187 0.000 2.644 118 V HA -0.112 4.008 4.120 0.000 0.000 0.303 118 V C 0.830 177.010 176.094 0.144 0.000 1.058 118 V CA 0.554 62.956 62.300 0.170 0.000 1.228 118 V CB 0.190 32.150 31.823 0.228 0.000 0.861 118 V HN 0.835 nan 8.190 nan 0.000 0.484 119 R N 6.976 127.516 120.500 0.065 0.000 2.389 119 R HA 0.316 4.656 4.340 0.000 0.000 0.295 119 R C -0.406 175.902 176.300 0.014 0.000 1.075 119 R CA -0.527 55.584 56.100 0.018 0.000 1.005 119 R CB 0.440 30.752 30.300 0.020 0.000 0.987 119 R HN 0.767 nan 8.270 nan 0.000 0.452 120 I N 5.319 125.867 120.570 -0.037 0.000 2.371 120 I HA 0.004 4.174 4.170 0.000 0.000 0.290 120 I C 1.069 177.256 176.117 0.118 0.000 1.028 120 I CA -0.398 60.890 61.300 -0.020 0.000 1.345 120 I CB 1.836 39.820 38.000 -0.026 0.000 1.407 120 I HN 0.594 nan 8.210 nan 0.000 0.501 121 V N 4.706 124.668 119.914 0.079 0.000 2.492 121 V HA 0.080 4.200 4.120 0.000 0.000 0.241 121 V C 0.244 176.360 176.094 0.035 0.000 1.041 121 V CA 1.343 63.690 62.300 0.079 0.000 1.057 121 V CB -0.212 31.616 31.823 0.009 0.000 0.711 121 V HN 0.738 nan 8.190 nan 0.000 0.468 122 D N -1.922 118.461 120.400 -0.028 0.000 2.609 122 D HA 0.521 5.161 4.640 0.000 0.000 0.239 122 D C -1.468 174.748 176.300 -0.139 0.000 1.229 122 D CA -0.093 53.838 54.000 -0.115 0.000 0.808 122 D CB 3.170 43.919 40.800 -0.084 0.000 1.448 122 D HN -0.117 nan 8.370 nan 0.000 0.433 123 V N 1.789 121.538 119.914 -0.275 0.000 2.638 123 V HA 0.448 4.568 4.120 0.000 0.000 0.306 123 V C -1.180 174.750 176.094 -0.274 0.000 1.052 123 V CA -0.646 61.543 62.300 -0.184 0.000 0.885 123 V CB 1.445 33.146 31.823 -0.203 0.000 0.999 123 V HN 0.431 nan 8.190 nan 0.000 0.424 124 Y N 1.596 121.840 120.300 -0.092 0.000 2.509 124 Y HA 0.582 5.132 4.550 0.000 0.000 0.341 124 Y C 0.271 176.140 175.900 -0.051 0.000 1.038 124 Y CA -0.823 57.238 58.100 -0.064 0.000 1.089 124 Y CB 1.952 40.383 38.460 -0.048 0.000 1.241 124 Y HN 0.597 nan 8.280 nan 0.000 0.468 125 E N 2.643 122.918 120.200 0.126 0.000 2.186 125 E HA 0.382 4.732 4.350 0.000 0.000 0.255 125 E C -1.472 175.182 176.600 0.089 0.000 0.881 125 E CA -0.240 56.201 56.400 0.067 0.000 0.752 125 E CB 0.485 30.196 29.700 0.018 0.000 1.176 125 E HN 0.847 nan 8.360 nan 0.000 0.421 126 N N 2.673 121.423 118.700 0.084 0.000 2.761 126 N HA 0.435 5.176 4.740 0.000 0.000 0.283 126 N C -1.652 173.900 175.510 0.071 0.000 1.377 126 N CA -0.863 52.233 53.050 0.077 0.000 0.791 126 N CB 1.170 39.702 38.487 0.074 0.000 1.540 126 N HN 0.186 nan 8.380 nan 0.000 0.539 127 L N 1.752 123.013 121.223 0.063 0.000 2.287 127 L HA 0.369 4.709 4.340 0.000 0.000 0.287 127 L C -1.298 175.619 176.870 0.078 0.000 1.022 127 L CA -0.473 54.400 54.840 0.054 0.000 0.814 127 L CB 0.234 42.304 42.059 0.017 0.000 1.217 127 L HN 0.520 nan 8.230 nan 0.000 0.420 128 Y N 4.107 124.405 120.300 -0.003 0.000 2.345 128 Y HA 0.550 5.100 4.550 0.000 0.000 0.331 128 Y C 0.713 176.611 175.900 -0.003 0.000 0.959 128 Y CA -0.603 57.493 58.100 -0.006 0.000 1.204 128 Y CB 1.181 39.636 38.460 -0.009 0.000 1.135 128 Y HN 0.796 nan 8.280 nan 0.000 0.477 129 A N 4.135 126.583 122.820 -0.619 0.000 2.791 129 A HA -0.019 4.301 4.320 0.000 0.000 0.292 129 A C 1.689 179.172 177.584 -0.167 0.000 1.487 129 A CA 1.541 53.326 52.037 -0.421 0.000 0.760 129 A CB -2.076 16.628 19.000 -0.494 0.000 1.031 129 A HN 2.375 nan 8.150 nan 0.000 0.503 130 G N -2.425 106.309 108.800 -0.111 0.000 2.253 130 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 130 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 130 G C 0.289 175.182 174.900 -0.012 0.000 0.998 130 G CA 0.887 45.958 45.100 -0.049 0.000 0.621 130 G HN 1.231 nan 8.290 nan 0.000 0.524 131 R N 0.951 121.456 120.500 0.008 0.000 2.490 131 R HA 0.520 4.861 4.340 0.000 0.000 0.280 131 R C 0.506 176.841 176.300 0.058 0.000 1.077 131 R CA -0.752 55.378 56.100 0.050 0.000 1.065 131 R CB 0.613 30.976 30.300 0.104 0.000 1.003 131 R HN 0.375 nan 8.270 nan 0.000 0.470 132 K N 2.860 123.287 120.400 0.045 0.000 2.285 132 K HA 0.209 4.529 4.320 0.000 0.000 0.286 132 K C -0.551 176.079 176.600 0.050 0.000 1.072 132 K CA -0.301 56.012 56.287 0.043 0.000 0.913 132 K CB 0.218 32.734 32.500 0.027 0.000 1.067 132 K HN 0.782 nan 8.250 nan 0.000 0.479 133 C N 3.313 122.648 119.300 0.059 0.000 2.779 133 C HA 0.669 5.130 4.460 0.000 0.000 0.314 133 C C -1.213 173.799 174.990 0.038 0.000 1.231 133 C CA -1.279 57.768 59.018 0.049 0.000 1.652 133 C CB 0.628 28.404 27.740 0.061 0.000 2.198 133 C HN 0.711 nan 8.230 nan 0.000 0.483 134 L N 3.056 124.293 121.223 0.023 0.000 2.294 134 L HA 0.595 4.935 4.340 0.000 0.000 0.283 134 L C -0.436 176.442 176.870 0.014 0.000 1.015 134 L CA -0.329 54.523 54.840 0.020 0.000 0.831 134 L CB 1.065 43.130 42.059 0.011 0.000 1.217 134 L HN 0.746 nan 8.230 nan 0.000 0.420 135 L N 6.233 127.476 121.223 0.033 0.000 2.255 135 L HA 0.454 4.794 4.340 0.000 0.000 0.289 135 L C -0.352 176.535 176.870 0.027 0.000 1.046 135 L CA -0.260 54.587 54.840 0.012 0.000 0.816 135 L CB 0.905 42.958 42.059 -0.011 0.000 1.197 135 L HN 0.479 nan 8.230 nan 0.000 0.427 136 I N 4.194 124.755 120.570 -0.015 0.000 2.297 136 I HA 0.228 4.398 4.170 0.000 0.000 0.291 136 I C 0.359 176.439 176.117 -0.062 0.000 1.033 136 I CA -0.384 60.897 61.300 -0.033 0.000 1.253 136 I CB 1.304 39.285 38.000 -0.032 0.000 1.396 136 I HN 0.294 nan 8.210 nan 0.000 0.476 140 C N 3.696 122.951 119.300 -0.074 0.000 2.539 140 C HA 0.536 4.996 4.460 0.000 0.000 0.392 140 C C -0.098 174.873 174.990 -0.031 0.000 1.269 140 C CA -0.217 58.765 59.018 -0.060 0.000 2.250 140 C CB -0.567 27.102 27.740 -0.118 0.000 2.584 140 C HN 0.563 nan 8.230 nan 0.000 0.589 141 L N 5.588 126.809 121.223 -0.003 0.000 2.454 141 L HA 0.309 4.650 4.340 0.000 0.000 0.258 141 L C 0.022 176.907 176.870 0.024 0.000 1.025 141 L CA -0.209 54.642 54.840 0.018 0.000 0.901 141 L CB 1.018 43.094 42.059 0.028 0.000 1.210 141 L HN 0.754 nan 8.230 nan 0.000 0.457 142 D N -0.022 120.391 120.400 0.022 0.000 2.339 142 D HA -0.023 4.617 4.640 0.000 0.000 0.217 142 D C 1.667 177.993 176.300 0.044 0.000 1.050 142 D CA 0.190 54.204 54.000 0.024 0.000 0.856 142 D CB 0.427 41.233 40.800 0.010 0.000 0.922 142 D HN 0.452 nan 8.370 nan 0.000 0.518 143 G N -0.399 108.449 108.800 0.079 0.000 2.848 143 G HA2 0.385 4.345 3.960 0.000 0.000 0.208 143 G HA3 0.385 4.345 3.960 0.000 0.000 0.208 143 G C 0.911 175.891 174.900 0.133 0.000 1.152 143 G CA -0.030 45.132 45.100 0.103 0.000 0.789 143 G HN 0.708 nan 8.290 nan 0.000 0.531 144 G N -0.146 108.720 108.800 0.110 0.000 2.712 144 G HA2 -0.107 3.853 3.960 0.000 0.000 0.683 144 G HA3 -0.107 3.853 3.960 0.000 0.000 0.683 144 G C -0.368 174.595 174.900 0.106 0.000 1.320 144 G CA -0.509 44.647 45.100 0.094 0.000 0.847 144 G HN 0.493 nan 8.290 nan 0.000 0.553 145 E N 0.506 120.731 120.200 0.042 0.000 2.354 145 E HA 0.364 4.714 4.350 0.000 0.000 0.269 145 E C 1.620 178.227 176.600 0.012 0.000 1.036 145 E CA -0.305 56.077 56.400 -0.030 0.000 0.876 145 E CB 1.682 31.332 29.700 -0.083 0.000 1.009 145 E HN 0.813 nan 8.360 nan 0.000 0.416 146 L N 2.875 124.041 121.223 -0.096 0.000 2.058 146 L HA -0.311 4.029 4.340 0.000 0.000 0.226 146 L C 1.771 178.745 176.870 0.172 0.000 1.089 146 L CA 2.027 56.872 54.840 0.009 0.000 0.799 146 L CB -0.544 41.392 42.059 -0.204 0.000 0.900 146 L HN 0.718 nan 8.230 nan 0.000 0.442 147 F N -1.383 118.558 119.950 -0.015 0.000 2.259 147 F HA -0.157 4.371 4.527 0.000 0.000 0.298 147 F C 2.390 178.142 175.800 -0.080 0.000 1.088 147 F CA 0.415 58.369 58.000 -0.077 0.000 1.358 147 F CB -0.313 38.613 39.000 -0.123 0.000 1.040 147 F HN 0.134 nan 8.300 nan 0.000 0.505 148 S N 0.302 116.075 115.700 0.122 0.000 2.370 148 S HA -0.155 4.315 4.470 0.000 0.000 0.226 148 S C 1.966 176.591 174.600 0.042 0.000 1.033 148 S CA 0.874 59.105 58.200 0.051 0.000 1.011 148 S CB -0.284 62.939 63.200 0.038 0.000 0.852 148 S HN 0.300 nan 8.310 nan 0.000 0.457 149 R N 0.518 121.066 120.500 0.080 0.000 2.090 149 R HA 0.123 4.463 4.340 0.000 0.000 0.228 149 R C 2.062 178.362 176.300 0.000 0.000 1.110 149 R CA 0.663 56.779 56.100 0.026 0.000 0.973 149 R CB -0.888 29.411 30.300 -0.003 0.000 0.869 149 R HN 0.353 nan 8.270 nan 0.000 0.440 150 I N 2.188 122.760 120.570 0.004 0.000 2.208 150 I HA -0.304 3.866 4.170 0.000 0.000 0.245 150 I C 2.708 178.749 176.117 -0.126 0.000 1.097 150 I CA 1.551 62.760 61.300 -0.153 0.000 1.363 150 I CB -0.654 37.129 38.000 -0.362 0.000 1.051 150 I HN 0.270 nan 8.210 nan 0.000 0.413 151 Q N -0.597 119.152 119.800 -0.085 0.000 2.096 151 Q HA -0.140 4.200 4.340 0.000 0.000 0.197 151 Q C 0.931 176.908 176.000 -0.039 0.000 0.964 151 Q CA 1.373 57.134 55.803 -0.071 0.000 0.838 151 Q CB -0.534 28.160 28.738 -0.074 0.000 0.906 151 Q HN 0.350 nan 8.270 nan 0.000 0.444 152 D N 0.960 121.343 120.400 -0.028 0.000 2.358 152 D HA 0.009 4.650 4.640 0.000 0.000 0.241 152 D C -0.173 176.118 176.300 -0.016 0.000 1.094 152 D CA 0.268 54.256 54.000 -0.021 0.000 0.907 152 D CB -0.121 40.668 40.800 -0.019 0.000 0.893 152 D HN 0.054 nan 8.370 nan 0.000 0.528 153 R N 0.571 121.065 120.500 -0.010 0.000 2.585 153 R HA 0.200 4.540 4.340 0.000 0.000 0.275 153 R C 0.811 177.117 176.300 0.010 0.000 1.018 153 R CA -0.002 56.105 56.100 0.012 0.000 1.072 153 R CB 0.181 30.511 30.300 0.051 0.000 0.953 153 R HN -0.023 nan 8.270 nan 0.000 0.419 154 G N 1.539 110.344 108.800 0.009 0.000 2.299 154 G HA2 0.320 4.280 3.960 0.000 0.000 0.256 154 G HA3 0.320 4.280 3.960 0.000 0.000 0.256 154 G C 0.719 175.624 174.900 0.009 0.000 1.259 154 G CA 0.558 45.660 45.100 0.004 0.000 0.943 154 G HN 0.940 nan 8.290 nan 0.000 0.479 155 D N 0.677 121.080 120.400 0.004 0.000 2.653 155 D HA -0.221 4.419 4.640 0.000 0.000 0.184 155 D C 1.008 177.314 176.300 0.009 0.000 0.993 155 D CA 1.236 55.239 54.000 0.004 0.000 1.027 155 D CB -2.062 38.741 40.800 0.004 0.000 1.089 155 D HN 1.416 nan 8.370 nan 0.000 0.447 156 Q N -2.431 117.378 119.800 0.016 0.000 2.451 156 Q HA 0.097 4.438 4.340 0.000 0.000 0.334 156 Q C 0.055 176.079 176.000 0.041 0.000 1.462 156 Q CA 1.261 57.077 55.803 0.021 0.000 0.876 156 Q CB -2.751 25.989 28.738 0.004 0.000 1.125 156 Q HN 2.446 nan 8.270 nan 0.000 0.358 157 A N 1.450 124.314 122.820 0.072 0.000 2.651 157 A HA 0.668 4.988 4.320 0.000 0.000 0.290 157 A C -1.234 176.440 177.584 0.150 0.000 1.185 157 A CA -0.608 51.479 52.037 0.082 0.000 0.746 157 A CB 0.785 19.808 19.000 0.038 0.000 1.213 157 A HN 0.262 nan 8.150 nan 0.000 0.429 158 F N 3.168 123.112 119.950 -0.011 0.000 2.415 158 F HA 0.626 5.153 4.527 0.000 0.000 0.348 158 F C 0.824 176.619 175.800 -0.008 0.000 1.119 158 F CA -0.055 57.940 58.000 -0.008 0.000 1.069 158 F CB 1.684 40.678 39.000 -0.010 0.000 1.124 158 F HN 0.545 nan 8.300 nan 0.000 0.472 159 T N 1.219 115.522 114.554 -0.418 0.000 2.929 159 T HA 0.249 4.599 4.350 0.000 0.000 0.284 159 T C 0.989 175.453 174.700 -0.393 0.000 1.014 159 T CA -0.588 61.331 62.100 -0.301 0.000 1.051 159 T CB 1.587 70.329 68.868 -0.210 0.000 1.028 159 T HN 0.808 nan 8.240 nan 0.000 0.485 160 E N 0.992 121.095 120.200 -0.162 0.000 2.097 160 E HA -0.283 4.067 4.350 0.000 0.000 0.196 160 E C 2.177 178.716 176.600 -0.102 0.000 1.000 160 E CA 1.254 57.640 56.400 -0.023 0.000 0.804 160 E CB -0.072 29.689 29.700 0.100 0.000 0.740 160 E HN 0.722 nan 8.360 nan 0.000 0.454 161 R N 0.470 120.859 120.500 -0.184 0.000 2.127 161 R HA -0.191 4.149 4.340 0.000 0.000 0.238 161 R C 2.017 178.133 176.300 -0.308 0.000 1.134 161 R CA 1.823 57.765 56.100 -0.264 0.000 0.975 161 R CB -0.059 30.118 30.300 -0.204 0.000 0.865 161 R HN 0.230 nan 8.270 nan 0.000 0.447 162 E N -0.238 119.728 120.200 -0.389 0.000 2.072 162 E HA -0.130 4.220 4.350 0.000 0.000 0.191 162 E C 1.908 178.332 176.600 -0.292 0.000 0.985 162 E CA 1.122 57.264 56.400 -0.431 0.000 0.801 162 E CB -0.058 29.133 29.700 -0.849 0.000 0.750 162 E HN 0.488 nan 8.360 nan 0.000 0.452 163 A N 0.520 123.151 122.820 -0.315 0.000 1.883 163 A HA -0.272 4.048 4.320 0.000 0.000 0.217 163 A C 2.251 179.897 177.584 0.102 0.000 1.186 163 A CA 2.046 54.176 52.037 0.156 0.000 0.624 163 A CB -0.994 18.194 19.000 0.314 0.000 0.822 163 A HN 0.279 nan 8.150 nan 0.000 0.444 164 S N -0.341 115.199 115.700 -0.268 0.000 2.365 164 S HA -0.261 4.209 4.470 0.000 0.000 0.221 164 S C 1.902 176.319 174.600 -0.304 0.000 1.037 164 S CA 1.932 59.698 58.200 -0.724 0.000 1.060 164 S CB -0.543 61.946 63.200 -1.186 0.000 0.974 164 S HN 0.662 nan 8.310 nan 0.000 0.427 165 E N 0.602 120.659 120.200 -0.237 0.000 2.114 165 E HA -0.143 4.207 4.350 0.000 0.000 0.199 165 E C 1.086 177.679 176.600 -0.012 0.000 1.008 165 E CA 0.987 57.318 56.400 -0.115 0.000 0.810 165 E CB -0.387 29.262 29.700 -0.085 0.000 0.739 165 E HN 0.538 nan 8.360 nan 0.000 0.456 169 S N 0.756 116.389 115.700 -0.112 0.000 2.425 169 S HA 0.075 4.545 4.470 0.000 0.000 0.225 169 S C 1.843 176.210 174.600 -0.389 0.000 1.024 169 S CA 0.520 58.460 58.200 -0.433 0.000 0.951 169 S CB -0.233 62.689 63.200 -0.464 0.000 0.796 169 S HN 0.294 nan 8.310 nan 0.000 0.498 170 I N 2.578 123.059 120.570 -0.148 0.000 2.252 170 I HA -0.061 4.109 4.170 0.000 0.000 0.245 170 I C 2.885 178.946 176.117 -0.094 0.000 1.102 170 I CA 1.216 62.447 61.300 -0.116 0.000 1.385 170 I CB -1.061 36.904 38.000 -0.058 0.000 1.064 170 I HN 0.454 nan 8.210 nan 0.000 0.414 171 G N 0.385 109.194 108.800 0.015 0.000 2.450 171 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 171 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 171 G C 1.522 176.454 174.900 0.054 0.000 1.130 171 G CA 0.638 45.792 45.100 0.089 0.000 0.760 171 G HN 0.429 nan 8.290 nan 0.000 0.557 172 E N 0.387 120.584 120.200 -0.005 0.000 2.072 172 E HA -0.039 4.311 4.350 0.000 0.000 0.191 172 E C 2.962 179.615 176.600 0.088 0.000 0.985 172 E CA 0.748 57.169 56.400 0.034 0.000 0.801 172 E CB -0.166 29.518 29.700 -0.025 0.000 0.750 172 E HN 0.422 nan 8.360 nan 0.000 0.452 173 A N 1.329 124.173 122.820 0.039 0.000 1.902 173 A HA -0.169 4.151 4.320 0.000 0.000 0.217 173 A C 2.083 179.699 177.584 0.054 0.000 1.181 173 A CA 1.055 53.158 52.037 0.109 0.000 0.623 173 A CB -0.354 18.688 19.000 0.069 0.000 0.818 173 A HN 0.104 nan 8.150 nan 0.000 0.443 174 I N 0.162 120.683 120.570 -0.081 0.000 2.286 174 I HA -0.230 3.941 4.170 0.000 0.000 0.248 174 I C 2.549 178.497 176.117 -0.282 0.000 1.115 174 I CA 1.634 62.775 61.300 -0.265 0.000 1.392 174 I CB -1.468 36.315 38.000 -0.361 0.000 1.065 174 I HN 0.569 nan 8.210 nan 0.000 0.418 175 Q N -0.217 119.545 119.800 -0.063 0.000 2.084 175 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 175 Q C 2.463 178.530 176.000 0.112 0.000 0.978 175 Q CA 1.654 57.482 55.803 0.043 0.000 0.844 175 Q CB -0.277 28.537 28.738 0.126 0.000 0.898 175 Q HN 0.461 nan 8.270 nan 0.000 0.426 176 Y N 1.042 121.373 120.300 0.052 0.000 2.114 176 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 176 Y C 1.919 177.882 175.900 0.106 0.000 1.143 176 Y CA 1.659 59.812 58.100 0.089 0.000 1.135 176 Y CB -0.497 38.021 38.460 0.098 0.000 0.980 176 Y HN 0.107 nan 8.280 nan 0.000 0.499 177 L N -0.709 120.548 121.223 0.057 0.000 1.990 177 L HA -0.359 3.981 4.340 0.000 0.000 0.213 177 L C 2.503 179.434 176.870 0.102 0.000 1.072 177 L CA 2.178 57.056 54.840 0.063 0.000 0.755 177 L CB -0.861 41.301 42.059 0.171 0.000 0.889 177 L HN 0.411 nan 8.230 nan 0.000 0.432 178 H N -1.236 117.837 119.070 0.004 0.000 2.456 178 H HA -0.119 4.437 4.556 0.000 0.000 0.296 178 H C 2.423 177.730 175.328 -0.036 0.000 1.079 178 H CA 1.046 57.093 56.048 -0.000 0.000 1.322 178 H CB 0.128 29.909 29.762 0.031 0.000 1.388 178 H HN 0.444 nan 8.280 nan 0.000 0.538 179 S N 1.170 116.900 115.700 0.050 0.000 2.515 179 S HA -0.056 4.414 4.470 0.000 0.000 0.231 179 S C 1.565 176.109 174.600 -0.093 0.000 0.987 179 S CA 0.592 58.782 58.200 -0.015 0.000 0.936 179 S CB -0.504 62.687 63.200 -0.015 0.000 0.766 179 S HN 0.576 nan 8.310 nan 0.000 0.528 180 I N -2.045 118.432 120.570 -0.156 0.000 3.762 180 I HA 0.473 4.643 4.170 0.000 0.000 0.333 180 I C -0.636 175.446 176.117 -0.058 0.000 1.566 180 I CA -0.838 60.375 61.300 -0.145 0.000 1.129 180 I CB -1.151 36.697 38.000 -0.254 0.000 1.218 180 I HN -0.029 nan 8.210 nan 0.000 0.456 181 N N 2.012 120.697 118.700 -0.025 0.000 2.696 181 N HA -0.144 4.596 4.740 0.000 0.000 0.256 181 N C -0.982 174.540 175.510 0.019 0.000 1.031 181 N CA 0.674 53.718 53.050 -0.010 0.000 0.730 181 N CB -1.001 37.470 38.487 -0.026 0.000 0.894 181 N HN 0.574 nan 8.380 nan 0.000 0.544 182 I N -0.221 120.394 120.570 0.075 0.000 2.582 182 I HA 0.681 4.851 4.170 0.000 0.000 0.292 182 I C -0.206 176.031 176.117 0.200 0.000 1.066 182 I CA -0.958 60.418 61.300 0.127 0.000 1.053 182 I CB 2.050 40.158 38.000 0.181 0.000 1.241 182 I HN 0.166 nan 8.210 nan 0.000 0.421 183 A N 3.289 126.189 122.820 0.134 0.000 2.331 183 A HA 0.449 4.769 4.320 0.000 0.000 0.320 183 A C 0.040 177.693 177.584 0.115 0.000 1.138 183 A CA -0.395 51.737 52.037 0.158 0.000 0.790 183 A CB 0.711 19.724 19.000 0.022 0.000 1.206 183 A HN 0.915 nan 8.150 nan 0.000 0.470 184 H N 1.791 120.889 119.070 0.048 0.000 2.343 184 H HA 0.010 4.566 4.556 0.000 0.000 0.303 184 H C 1.020 176.325 175.328 -0.039 0.000 1.068 184 H CA 2.236 58.210 56.048 -0.124 0.000 1.359 184 H CB 0.019 29.639 29.762 -0.237 0.000 1.402 184 H HN 0.807 nan 8.280 nan 0.000 0.515 185 R N -1.007 119.538 120.500 0.075 0.000 3.994 185 R HA -0.208 4.132 4.340 0.000 0.000 0.403 185 R C -0.480 175.923 176.300 0.171 0.000 1.126 185 R CA 1.140 57.282 56.100 0.069 0.000 1.143 185 R CB -1.902 28.388 30.300 -0.016 0.000 1.695 185 R HN 0.471 nan 8.270 nan 0.000 0.555 186 D N -0.244 120.352 120.400 0.326 0.000 2.822 186 D HA 0.131 4.771 4.640 0.000 0.000 0.327 186 D C -0.707 175.783 176.300 0.318 0.000 1.577 186 D CA -0.134 54.066 54.000 0.334 0.000 0.785 186 D CB 0.842 41.809 40.800 0.279 0.000 1.199 186 D HN -0.017 nan 8.370 nan 0.000 0.443 187 V N 2.932 123.004 119.914 0.263 0.000 2.400 187 V HA 0.137 4.257 4.120 0.000 0.000 0.263 187 V C 0.400 176.499 176.094 0.008 0.000 1.026 187 V CA 0.712 62.987 62.300 -0.040 0.000 1.077 187 V CB -0.457 31.329 31.823 -0.061 0.000 1.054 187 V HN 0.215 nan 8.190 nan 0.000 0.477 188 K N 4.148 124.529 120.400 -0.031 0.000 2.533 188 K HA 0.588 4.908 4.320 0.000 0.000 0.272 188 K C -2.788 173.756 176.600 -0.094 0.000 0.985 188 K CA -1.920 54.365 56.287 -0.003 0.000 0.876 188 K CB 1.658 34.192 32.500 0.056 0.000 1.452 188 K HN -0.025 nan 8.250 nan 0.000 0.439 189 P HA -0.263 nan 4.420 nan 0.000 0.218 189 P C 0.201 177.311 177.300 -0.317 0.000 1.165 189 P CA 1.766 64.634 63.100 -0.387 0.000 0.922 189 P CB 0.073 31.495 31.700 -0.464 0.000 0.794 190 E N -1.601 118.491 120.200 -0.179 0.000 2.472 190 E HA -0.089 4.261 4.350 0.000 0.000 0.200 190 E C 1.034 177.573 176.600 -0.102 0.000 1.046 190 E CA 0.621 56.946 56.400 -0.125 0.000 0.871 190 E CB -0.937 28.727 29.700 -0.059 0.000 0.806 190 E HN 0.290 nan 8.360 nan 0.000 0.533 191 N N -0.147 118.486 118.700 -0.112 0.000 2.270 191 N HA 0.119 4.860 4.740 0.000 0.000 0.198 191 N C -0.637 174.789 175.510 -0.139 0.000 1.117 191 N CA 0.115 53.106 53.050 -0.098 0.000 0.845 191 N CB 0.490 38.924 38.487 -0.088 0.000 0.980 191 N HN 0.158 nan 8.380 nan 0.000 0.486 192 L N 1.581 122.696 121.223 -0.180 0.000 2.277 192 L HA 0.457 4.797 4.340 0.000 0.000 0.284 192 L C -0.657 176.080 176.870 -0.222 0.000 1.028 192 L CA -0.292 54.420 54.840 -0.214 0.000 0.835 192 L CB 1.103 43.006 42.059 -0.259 0.000 1.215 192 L HN -0.226 nan 8.230 nan 0.000 0.425 193 L N 2.714 123.827 121.223 -0.182 0.000 2.362 193 L HA 0.499 4.839 4.340 0.000 0.000 0.271 193 L C -0.749 176.020 176.870 -0.169 0.000 1.002 193 L CA -0.930 53.831 54.840 -0.132 0.000 0.818 193 L CB 1.888 43.923 42.059 -0.041 0.000 1.298 193 L HN 0.300 nan 8.230 nan 0.000 0.420 194 Y N 0.444 120.745 120.300 0.002 0.000 2.326 194 Y HA 0.038 4.588 4.550 0.000 0.000 0.333 194 Y C 1.812 177.717 175.900 0.008 0.000 1.240 194 Y CA 0.120 58.227 58.100 0.013 0.000 1.365 194 Y CB 1.350 39.817 38.460 0.013 0.000 1.289 194 Y HN 0.728 nan 8.280 nan 0.000 0.548 195 T N -2.018 112.661 114.554 0.209 0.000 2.737 195 T HA 0.004 4.354 4.350 0.000 0.000 0.265 195 T C 0.584 175.333 174.700 0.081 0.000 1.038 195 T CA 1.073 63.235 62.100 0.103 0.000 1.144 195 T CB -0.333 68.581 68.868 0.077 0.000 0.866 195 T HN 0.544 nan 8.240 nan 0.000 0.434 196 S N -0.360 115.394 115.700 0.090 0.000 2.705 196 S HA 0.496 4.966 4.470 0.000 0.000 0.280 196 S C 0.213 174.824 174.600 0.018 0.000 1.174 196 S CA -1.145 57.079 58.200 0.041 0.000 0.823 196 S CB 1.890 65.100 63.200 0.016 0.000 1.162 196 S HN 0.125 nan 8.310 nan 0.000 0.487 197 K N -0.137 120.260 120.400 -0.006 0.000 2.365 197 K HA 0.142 4.462 4.320 0.000 0.000 0.197 197 K C 0.661 177.229 176.600 -0.053 0.000 1.042 197 K CA 0.050 56.317 56.287 -0.034 0.000 0.987 197 K CB -0.260 32.227 32.500 -0.021 0.000 0.779 197 K HN 0.426 nan 8.250 nan 0.000 0.484 198 R N 2.139 122.618 120.500 -0.035 0.000 2.740 198 R HA -0.084 4.257 4.340 0.000 0.000 0.263 198 R C -1.283 174.981 176.300 -0.060 0.000 0.997 198 R CA -0.328 55.751 56.100 -0.036 0.000 1.108 198 R CB 0.160 30.449 30.300 -0.019 0.000 0.969 198 R HN -0.013 nan 8.270 nan 0.000 0.431 199 P HA -0.080 nan 4.420 nan 0.000 0.223 199 P C -0.081 177.185 177.300 -0.056 0.000 1.151 199 P CA 1.648 64.709 63.100 -0.064 0.000 0.787 199 P CB 0.010 31.685 31.700 -0.042 0.000 0.788 200 N N -0.519 118.163 118.700 -0.029 0.000 2.273 200 N HA 0.450 5.190 4.740 0.000 0.000 0.231 200 N C 0.740 176.267 175.510 0.028 0.000 1.134 200 N CA 0.053 53.102 53.050 -0.002 0.000 0.856 200 N CB -0.153 38.336 38.487 0.003 0.000 1.068 200 N HN 0.264 nan 8.380 nan 0.000 0.510 201 A N 0.484 123.316 122.820 0.020 0.000 2.520 201 A HA 0.497 4.818 4.320 0.000 0.000 0.235 201 A C 0.574 178.288 177.584 0.218 0.000 1.065 201 A CA -0.066 52.028 52.037 0.095 0.000 0.764 201 A CB -0.149 18.908 19.000 0.096 0.000 1.002 201 A HN 0.958 nan 8.150 nan 0.000 0.502 202 I N 2.351 123.038 120.570 0.196 0.000 2.385 202 I HA 0.533 4.703 4.170 0.000 0.000 0.294 202 I C -0.429 175.803 176.117 0.192 0.000 0.988 202 I CA -0.979 60.443 61.300 0.205 0.000 1.265 202 I CB 1.092 39.126 38.000 0.058 0.000 1.388 202 I HN 0.643 nan 8.210 nan 0.000 0.480 203 L N 7.946 129.240 121.223 0.118 0.000 2.380 203 L HA 0.387 4.727 4.340 0.000 0.000 0.273 203 L C -0.754 176.109 176.870 -0.010 0.000 1.138 203 L CA 0.571 55.276 54.840 -0.226 0.000 0.832 203 L CB 0.332 42.193 42.059 -0.330 0.000 1.124 203 L HN 0.655 nan 8.230 nan 0.000 0.454 204 K N 4.509 124.855 120.400 -0.090 0.000 2.464 204 K HA 0.467 4.787 4.320 0.000 0.000 0.253 204 K C -1.608 174.970 176.600 -0.036 0.000 0.933 204 K CA -0.994 55.293 56.287 -0.000 0.000 0.801 204 K CB 2.210 34.725 32.500 0.025 0.000 1.271 204 K HN 0.419 nan 8.250 nan 0.000 0.430 205 L N 2.144 123.365 121.223 -0.002 0.000 2.326 205 L HA 0.427 4.767 4.340 0.000 0.000 0.278 205 L C -0.214 176.683 176.870 0.044 0.000 1.092 205 L CA 0.740 55.531 54.840 -0.082 0.000 0.810 205 L CB 1.133 43.087 42.059 -0.174 0.000 1.153 205 L HN 0.876 nan 8.230 nan 0.000 0.439 206 T N 0.107 114.657 114.554 -0.007 0.000 2.831 206 T HA 0.474 4.824 4.350 0.000 0.000 0.287 206 T C -0.651 174.133 174.700 0.141 0.000 1.070 206 T CA -0.718 61.467 62.100 0.141 0.000 1.010 206 T CB 1.136 70.063 68.868 0.098 0.000 1.264 206 T HN 0.678 nan 8.240 nan 0.000 0.532 207 D N -0.091 120.427 120.400 0.198 0.000 4.201 207 D HA -0.150 4.491 4.640 0.000 0.000 0.238 207 D C -0.893 175.408 176.300 0.001 0.000 1.070 207 D CA 0.286 54.356 54.000 0.118 0.000 1.208 207 D CB -0.834 39.973 40.800 0.013 0.000 0.825 207 D HN 0.551 nan 8.370 nan 0.000 0.404 208 F N 0.473 120.325 119.950 -0.163 0.000 2.730 208 F HA 0.314 4.841 4.527 0.000 0.000 0.295 208 F C 2.208 177.914 175.800 -0.156 0.000 1.143 208 F CA 0.189 58.054 58.000 -0.224 0.000 1.367 208 F CB 0.669 39.533 39.000 -0.227 0.000 0.970 208 F HN 0.367 nan 8.300 nan 0.000 0.514 209 G N -0.930 107.815 108.800 -0.092 0.000 2.990 209 G HA2 -0.129 3.831 3.960 0.000 0.000 0.206 209 G HA3 -0.129 3.831 3.960 0.000 0.000 0.206 209 G C 0.775 175.626 174.900 -0.082 0.000 1.169 209 G CA 0.602 45.623 45.100 -0.132 0.000 0.819 209 G HN 0.300 nan 8.290 nan 0.000 0.517 210 F N -0.569 119.302 119.950 -0.131 0.000 2.974 210 F HA 0.465 4.992 4.527 0.000 0.000 0.357 210 F C 1.233 176.939 175.800 -0.157 0.000 1.114 210 F CA -1.393 56.528 58.000 -0.131 0.000 1.099 210 F CB -0.251 38.655 39.000 -0.155 0.000 1.205 210 F HN 0.136 nan 8.300 nan 0.000 0.535 211 A N 1.689 124.505 122.820 -0.006 0.000 2.531 211 A HA 0.372 4.692 4.320 0.000 0.000 0.236 211 A C 0.324 177.946 177.584 0.063 0.000 1.062 211 A CA 0.329 52.358 52.037 -0.014 0.000 0.760 211 A CB 0.175 19.254 19.000 0.132 0.000 0.995 211 A HN 0.299 nan 8.150 nan 0.000 0.501 212 K N 1.445 121.873 120.400 0.047 0.000 2.469 212 K HA 0.412 4.732 4.320 0.000 0.000 0.254 212 K C -0.683 175.938 176.600 0.035 0.000 0.939 212 K CA -0.459 55.848 56.287 0.035 0.000 0.812 212 K CB 1.566 34.065 32.500 -0.002 0.000 1.301 212 K HN 0.752 nan 8.250 nan 0.000 0.433 213 E N 1.075 121.292 120.200 0.027 0.000 2.316 213 E HA 0.032 4.382 4.350 0.000 0.000 0.275 213 E C 0.300 176.890 176.600 -0.016 0.000 1.029 213 E CA -0.039 56.370 56.400 0.016 0.000 0.871 213 E CB 0.974 30.683 29.700 0.016 0.000 1.022 213 E HN 0.737 nan 8.360 nan 0.000 0.418 214 T N -0.647 113.889 114.554 -0.031 0.000 3.035 214 T HA -0.040 4.310 4.350 0.000 0.000 0.259 214 T C 1.096 175.752 174.700 -0.072 0.000 1.078 214 T CA 0.657 62.718 62.100 -0.065 0.000 1.132 214 T CB -0.055 68.759 68.868 -0.091 0.000 0.900 214 T HN 0.514 nan 8.240 nan 0.000 0.480 228 Y N 0.845 121.118 120.300 -0.044 0.000 2.736 228 Y HA -0.104 4.446 4.550 0.000 0.000 0.298 228 Y C 0.792 176.733 175.900 0.069 0.000 1.156 228 Y CA 0.877 58.992 58.100 0.024 0.000 1.384 228 Y CB -0.573 37.939 38.460 0.086 0.000 0.976 228 Y HN 0.501 nan 8.280 nan 0.000 0.556 229 Y N -2.597 117.349 120.300 -0.589 0.000 2.563 229 Y HA 0.464 5.014 4.550 0.000 0.000 0.250 229 Y C 0.174 175.944 175.900 -0.218 0.000 1.126 229 Y CA -1.152 56.670 58.100 -0.464 0.000 1.231 229 Y CB -0.754 37.289 38.460 -0.694 0.000 1.288 229 Y HN -0.064 nan 8.280 nan 0.000 0.537 230 V N 2.795 122.313 119.914 -0.661 0.000 2.740 230 V HA 0.590 4.710 4.120 0.000 0.000 0.303 230 V C 0.610 176.607 176.094 -0.163 0.000 1.054 230 V CA -0.182 61.869 62.300 -0.414 0.000 1.106 230 V CB 0.481 32.065 31.823 -0.398 0.000 0.957 230 V HN 0.527 nan 8.190 nan 0.000 0.486 231 A N 8.350 131.117 122.820 -0.088 0.000 2.371 231 A HA 0.552 4.872 4.320 0.000 0.000 0.257 231 A C -0.985 176.578 177.584 -0.036 0.000 1.089 231 A CA -0.866 51.150 52.037 -0.036 0.000 0.794 231 A CB 0.237 19.232 19.000 -0.008 0.000 1.029 231 A HN 0.804 nan 8.150 nan 0.000 0.488 232 P HA -0.242 nan 4.420 nan 0.000 0.216 232 P C 0.697 177.986 177.300 -0.018 0.000 1.150 232 P CA 1.846 64.938 63.100 -0.013 0.000 0.843 232 P CB 0.025 31.730 31.700 0.008 0.000 0.787 233 E N -0.006 120.189 120.200 -0.007 0.000 2.160 233 E HA -0.104 4.246 4.350 0.000 0.000 0.195 233 E C 2.100 178.684 176.600 -0.026 0.000 0.991 233 E CA 0.980 57.375 56.400 -0.009 0.000 0.810 233 E CB -1.049 28.656 29.700 0.009 0.000 0.742 233 E HN 0.102 nan 8.360 nan 0.000 0.466 234 V N 1.732 121.627 119.914 -0.031 0.000 2.379 234 V HA -0.198 3.922 4.120 0.000 0.000 0.245 234 V C 2.296 178.360 176.094 -0.051 0.000 1.044 234 V CA 1.132 63.407 62.300 -0.042 0.000 1.036 234 V CB -0.461 31.329 31.823 -0.055 0.000 0.664 234 V HN 0.334 nan 8.190 nan 0.000 0.453 235 L N 0.017 121.206 121.223 -0.056 0.000 2.270 235 L HA -0.042 4.298 4.340 0.000 0.000 0.217 235 L C 0.940 177.780 176.870 -0.049 0.000 1.107 235 L CA 1.752 56.559 54.840 -0.055 0.000 0.772 235 L CB -0.863 41.166 42.059 -0.049 0.000 0.902 235 L HN 0.628 nan 8.230 nan 0.000 0.439 236 G N -2.402 106.369 108.800 -0.049 0.000 2.368 236 G HA2 0.193 4.153 3.960 0.000 0.000 0.301 236 G HA3 0.193 4.153 3.960 0.000 0.000 0.301 236 G C -2.235 172.626 174.900 -0.065 0.000 1.640 236 G CA -0.357 44.711 45.100 -0.053 0.000 0.941 236 G HN -0.181 nan 8.290 nan 0.000 0.695 237 P HA 0.215 nan 4.420 nan 0.000 0.207 237 P C 0.668 177.879 177.300 -0.149 0.000 0.938 237 P CA 2.533 65.575 63.100 -0.098 0.000 0.948 237 P CB -0.404 31.243 31.700 -0.089 0.000 0.643 238 E N -2.074 118.026 120.200 -0.167 0.000 7.319 238 E HA 0.152 4.502 4.350 0.000 0.000 0.251 238 E C 0.453 176.814 176.600 -0.398 0.000 0.944 238 E CA 1.061 57.330 56.400 -0.219 0.000 1.530 238 E CB -2.300 27.292 29.700 -0.179 0.000 0.918 238 E HN 0.700 nan 8.360 nan 0.000 0.271 239 K N 0.470 120.646 120.400 -0.373 0.000 2.958 239 K HA 0.507 4.827 4.320 0.000 0.000 0.358 239 K C 0.940 177.033 176.600 -0.846 0.000 0.994 239 K CA 1.941 57.910 56.287 -0.530 0.000 1.119 239 K CB -0.041 32.320 32.500 -0.232 0.000 0.961 239 K HN 1.504 nan 8.250 nan 0.000 0.529 240 Y N 0.029 120.292 120.300 -0.062 0.000 2.685 240 Y HA 0.198 4.749 4.550 0.000 0.000 0.284 240 Y C 0.808 176.663 175.900 -0.075 0.000 0.944 240 Y CA -0.810 57.251 58.100 -0.065 0.000 1.107 240 Y CB 0.921 39.349 38.460 -0.052 0.000 1.188 240 Y HN 0.619 nan 8.280 nan 0.000 0.635 241 D N 0.467 120.857 120.400 -0.017 0.000 2.137 241 D HA -0.101 4.539 4.640 0.000 0.000 0.202 241 D C 1.521 177.799 176.300 -0.036 0.000 0.970 241 D CA 0.948 54.929 54.000 -0.031 0.000 0.837 241 D CB 0.296 41.062 40.800 -0.057 0.000 0.981 241 D HN 0.401 nan 8.370 nan 0.000 0.475 242 K N 0.899 121.218 120.400 -0.136 0.000 2.228 242 K HA -0.116 4.204 4.320 0.000 0.000 0.205 242 K C 2.232 178.827 176.600 -0.009 0.000 1.045 242 K CA 0.597 56.692 56.287 -0.320 0.000 0.931 242 K CB -0.075 32.010 32.500 -0.691 0.000 0.727 242 K HN -0.089 nan 8.250 nan 0.000 0.458 243 S N 0.514 116.239 115.700 0.043 0.000 2.368 243 S HA -0.159 4.311 4.470 0.000 0.000 0.225 243 S C 2.320 176.989 174.600 0.114 0.000 1.030 243 S CA 1.477 59.735 58.200 0.097 0.000 0.999 243 S CB -0.293 62.963 63.200 0.094 0.000 0.844 243 S HN 0.636 nan 8.310 nan 0.000 0.459 244 C N 0.971 120.316 119.300 0.073 0.000 2.435 244 C HA 0.066 4.526 4.460 0.000 0.000 0.279 244 C C 1.179 176.269 174.990 0.166 0.000 1.321 244 C CA -0.710 58.353 59.018 0.074 0.000 1.752 244 C CB -1.401 26.330 27.740 -0.015 0.000 1.959 244 C HN 0.305 nan 8.230 nan 0.000 0.500 248 S N 2.252 118.114 115.700 0.269 0.000 2.370 248 S HA -0.194 4.276 4.470 0.000 0.000 0.226 248 S C 1.530 176.132 174.600 0.004 0.000 1.033 248 S CA 1.887 60.171 58.200 0.139 0.000 1.011 248 S CB -0.543 62.737 63.200 0.133 0.000 0.852 248 S HN 0.156 nan 8.310 nan 0.000 0.457 249 L N 1.578 122.778 121.223 -0.038 0.000 2.081 249 L HA -0.105 4.235 4.340 0.000 0.000 0.212 249 L C 2.400 179.230 176.870 -0.066 0.000 1.080 249 L CA 1.892 56.664 54.840 -0.112 0.000 0.754 249 L CB -1.465 40.422 42.059 -0.287 0.000 0.893 249 L HN 0.391 nan 8.230 nan 0.000 0.433 250 G N -1.998 106.733 108.800 -0.115 0.000 2.394 250 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 250 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 250 G C 1.621 176.409 174.900 -0.187 0.000 1.165 250 G CA 0.807 45.805 45.100 -0.169 0.000 0.784 250 G HN 0.279 nan 8.290 nan 0.000 0.535 251 V N 1.288 121.047 119.914 -0.259 0.000 2.407 251 V HA -0.001 4.119 4.120 0.000 0.000 0.248 251 V C 1.933 178.077 176.094 0.082 0.000 1.055 251 V CA 0.624 62.832 62.300 -0.153 0.000 1.049 251 V CB -0.376 31.398 31.823 -0.081 0.000 0.662 251 V HN 0.273 nan 8.190 nan 0.000 0.455 255 I N 1.329 122.102 120.570 0.339 0.000 2.202 255 I HA -0.262 3.908 4.170 0.000 0.000 0.242 255 I C 2.020 178.104 176.117 -0.054 0.000 1.091 255 I CA 1.612 63.000 61.300 0.148 0.000 1.368 255 I CB -0.339 37.817 38.000 0.260 0.000 1.058 255 I HN 0.253 nan 8.210 nan 0.000 0.410 256 L N 0.339 121.612 121.223 0.084 0.000 2.263 256 L HA -0.221 4.120 4.340 0.000 0.000 0.216 256 L C 2.088 178.982 176.870 0.041 0.000 1.111 256 L CA 1.306 56.202 54.840 0.094 0.000 0.773 256 L CB -0.299 41.939 42.059 0.298 0.000 0.906 256 L HN 0.379 nan 8.230 nan 0.000 0.439 257 L N -1.710 119.421 121.223 -0.154 0.000 2.638 257 L HA 0.009 4.349 4.340 0.000 0.000 0.232 257 L C 1.885 178.304 176.870 -0.752 0.000 1.099 257 L CA 0.015 54.638 54.840 -0.363 0.000 0.883 257 L CB 0.342 42.136 42.059 -0.443 0.000 1.136 257 L HN 0.461 nan 8.230 nan 0.000 0.492 258 C N -3.951 114.853 119.300 -0.826 0.000 3.919 258 C HA 0.609 5.069 4.460 0.000 0.000 0.422 258 C C 1.602 176.261 174.990 -0.552 0.000 1.533 258 C CA 0.171 58.603 59.018 -0.975 0.000 2.014 258 C CB 0.516 27.296 27.740 -1.601 0.000 2.967 258 C HN 0.574 nan 8.230 nan 0.000 0.692 259 G N 0.778 109.344 108.800 -0.391 0.000 2.195 259 G HA2 -0.151 3.809 3.960 0.000 0.000 0.246 259 G HA3 -0.151 3.809 3.960 0.000 0.000 0.246 259 G C -0.249 174.730 174.900 0.133 0.000 0.984 259 G CA 0.875 45.898 45.100 -0.128 0.000 0.633 259 G HN 1.464 nan 8.290 nan 0.000 0.525 260 Y N -0.867 119.461 120.300 0.047 0.000 2.602 260 Y HA 0.861 5.411 4.550 0.000 0.000 0.342 260 Y C -2.702 173.145 175.900 -0.088 0.000 1.029 260 Y CA -3.060 54.949 58.100 -0.153 0.000 1.080 260 Y CB 0.940 39.236 38.460 -0.273 0.000 1.284 260 Y HN 0.064 nan 8.280 nan 0.000 0.485 261 P HA 0.145 nan 4.420 nan 0.000 0.279 261 P C -2.304 174.909 177.300 -0.145 0.000 1.239 261 P CA -1.693 61.286 63.100 -0.203 0.000 0.789 261 P CB 1.947 33.398 31.700 -0.416 0.000 0.933 262 P HA -0.033 nan 4.420 nan 0.000 0.221 262 P C -0.153 176.663 177.300 -0.807 0.000 1.150 262 P CA 1.178 63.512 63.100 -1.277 0.000 0.800 262 P CB 0.162 30.438 31.700 -2.373 0.000 0.787 263 F N 0.017 119.896 119.950 -0.119 0.000 2.532 263 F HA 0.522 5.049 4.527 0.000 0.000 0.321 263 F C 0.276 176.121 175.800 0.074 0.000 1.089 263 F CA -1.026 56.933 58.000 -0.069 0.000 0.926 263 F CB 1.546 40.511 39.000 -0.058 0.000 1.168 263 F HN -0.083 nan 8.300 nan 0.000 0.459 264 Y N -1.715 118.638 120.300 0.089 0.000 2.895 264 Y HA 0.674 5.224 4.550 0.000 0.000 0.339 264 Y C -1.406 174.479 175.900 -0.026 0.000 1.363 264 Y CA -1.763 56.343 58.100 0.009 0.000 1.085 264 Y CB 0.429 38.855 38.460 -0.057 0.000 1.500 264 Y HN 0.313 nan 8.280 nan 0.000 0.442 265 S N 1.197 116.921 115.700 0.040 0.000 2.525 265 S HA 0.496 4.966 4.470 0.000 0.000 0.290 265 S C -0.869 173.683 174.600 -0.080 0.000 1.152 265 S CA -0.602 57.505 58.200 -0.155 0.000 1.072 265 S CB 0.749 63.835 63.200 -0.191 0.000 1.027 265 S HN 0.666 nan 8.310 nan 0.000 0.500 266 N N 0.716 119.273 118.700 -0.238 0.000 2.732 266 N HA 0.156 4.896 4.740 0.000 0.000 0.235 266 N C 0.011 175.447 175.510 -0.122 0.000 1.466 266 N CA -0.310 52.685 53.050 -0.091 0.000 0.751 266 N CB -0.100 38.392 38.487 0.008 0.000 1.317 266 N HN 0.587 nan 8.380 nan 0.000 0.525 267 H N 0.366 119.453 119.070 0.028 0.000 2.554 267 H HA -0.030 4.527 4.556 0.000 0.000 0.290 267 H C 1.632 176.968 175.328 0.013 0.000 1.058 267 H CA 1.404 57.461 56.048 0.015 0.000 1.224 267 H CB -0.005 29.768 29.762 0.018 0.000 1.359 267 H HN 0.631 nan 8.280 nan 0.000 0.589 268 G N 0.577 109.436 108.800 0.097 0.000 2.421 268 G HA2 -0.048 3.912 3.960 0.000 0.000 0.217 268 G HA3 -0.048 3.912 3.960 0.000 0.000 0.217 268 G C 0.930 175.857 174.900 0.047 0.000 1.143 268 G CA -0.214 44.927 45.100 0.068 0.000 0.784 268 G HN 0.188 nan 8.290 nan 0.000 0.541 269 L N 0.268 121.509 121.223 0.029 0.000 2.482 269 L HA 0.274 4.614 4.340 0.000 0.000 0.273 269 L C 1.913 178.795 176.870 0.020 0.000 1.228 269 L CA -0.121 54.726 54.840 0.010 0.000 0.827 269 L CB 0.846 42.893 42.059 -0.019 0.000 1.099 269 L HN 0.135 nan 8.230 nan 0.000 0.494 270 A N 3.393 126.219 122.820 0.009 0.000 2.132 270 A HA 0.326 4.647 4.320 0.000 0.000 0.213 270 A C 0.755 178.342 177.584 0.005 0.000 1.154 270 A CA 0.616 52.659 52.037 0.010 0.000 0.753 270 A CB 0.013 19.015 19.000 0.005 0.000 0.826 270 A HN 0.538 nan 8.150 nan 0.000 0.469 271 I N -0.586 119.981 120.570 -0.005 0.000 2.534 271 I HA 0.223 4.393 4.170 0.000 0.000 0.288 271 I C -0.522 175.581 176.117 -0.023 0.000 1.077 271 I CA -0.471 60.822 61.300 -0.011 0.000 1.051 271 I CB 2.038 40.028 38.000 -0.016 0.000 1.234 271 I HN 0.072 nan 8.210 nan 0.000 0.425 272 S N 4.860 120.548 115.700 -0.020 0.000 3.766 272 S HA -0.075 4.395 4.470 0.000 0.000 0.416 272 S C -1.980 172.584 174.600 -0.061 0.000 0.902 272 S CA -0.176 58.003 58.200 -0.036 0.000 1.283 272 S CB -0.909 62.263 63.200 -0.046 0.000 0.891 272 S HN 0.607 nan 8.310 nan 0.000 0.556 273 P HA 0.049 nan 4.420 nan 0.000 0.215 273 P C 1.298 178.453 177.300 -0.241 0.000 1.157 273 P CA 1.472 64.524 63.100 -0.080 0.000 0.859 273 P CB 0.023 31.834 31.700 0.185 0.000 0.786 277 T N 1.538 116.049 114.554 -0.072 0.000 2.777 277 T HA -0.104 4.246 4.350 0.000 0.000 0.266 277 T C 2.082 176.736 174.700 -0.075 0.000 1.040 277 T CA 1.461 63.521 62.100 -0.067 0.000 1.141 277 T CB -0.230 68.612 68.868 -0.043 0.000 0.868 277 T HN 0.521 nan 8.240 nan 0.000 0.444 278 R N 0.762 121.221 120.500 -0.069 0.000 2.105 278 R HA -0.008 4.333 4.340 0.000 0.000 0.239 278 R C 2.371 178.619 176.300 -0.087 0.000 1.135 278 R CA 1.179 57.272 56.100 -0.013 0.000 0.967 278 R CB -0.782 29.544 30.300 0.043 0.000 0.861 278 R HN 0.420 nan 8.270 nan 0.000 0.442 279 I N 0.795 121.171 120.570 -0.324 0.000 2.163 279 I HA -0.179 3.991 4.170 0.000 0.000 0.240 279 I C 1.522 177.445 176.117 -0.322 0.000 1.081 279 I CA 0.910 61.828 61.300 -0.638 0.000 1.353 279 I CB -0.231 37.435 38.000 -0.556 0.000 1.054 279 I HN 0.073 nan 8.210 nan 0.000 0.407 283 Q N 0.357 120.369 119.800 0.353 0.000 2.425 283 Q HA 0.688 5.028 4.340 0.000 0.000 0.254 283 Q C -0.617 175.460 176.000 0.128 0.000 1.032 283 Q CA -1.118 54.766 55.803 0.135 0.000 0.798 283 Q CB 0.930 29.672 28.738 0.007 0.000 1.210 283 Q HN 0.529 nan 8.270 nan 0.000 0.491 284 Y N -1.124 119.041 120.300 -0.224 0.000 2.753 284 Y HA 0.963 5.514 4.550 0.000 0.000 0.324 284 Y C -0.302 175.347 175.900 -0.419 0.000 1.147 284 Y CA -0.683 57.105 58.100 -0.519 0.000 1.173 284 Y CB 0.618 38.451 38.460 -1.046 0.000 1.361 284 Y HN 0.630 nan 8.280 nan 0.000 0.545 285 E N -0.071 119.909 120.200 -0.367 0.000 2.430 285 E HA 0.671 5.021 4.350 0.000 0.000 0.279 285 E C -2.382 173.916 176.600 -0.503 0.000 1.003 285 E CA -0.888 55.255 56.400 -0.428 0.000 0.801 285 E CB 1.529 31.125 29.700 -0.174 0.000 1.313 285 E HN 0.633 nan 8.360 nan 0.000 0.459 286 F N 2.047 121.762 119.950 -0.391 0.000 2.449 286 F HA 0.352 4.880 4.527 0.000 0.000 0.329 286 F C -1.981 173.643 175.800 -0.294 0.000 1.245 286 F CA -1.561 55.888 58.000 -0.919 0.000 1.193 286 F CB 1.960 40.411 39.000 -0.914 0.000 1.425 286 F HN 0.238 nan 8.300 nan 0.000 0.544 287 P HA 0.122 nan 4.420 nan 0.000 0.278 287 P C -0.634 176.871 177.300 0.342 0.000 1.238 287 P CA -0.357 62.892 63.100 0.247 0.000 0.794 287 P CB 1.167 32.998 31.700 0.218 0.000 0.955 288 N N 2.661 121.486 118.700 0.208 0.000 2.513 288 N HA 0.151 4.891 4.740 0.000 0.000 0.274 288 N C -0.993 174.612 175.510 0.160 0.000 1.189 288 N CA -1.326 51.827 53.050 0.172 0.000 0.975 288 N CB -0.113 38.446 38.487 0.119 0.000 1.157 288 N HN 0.404 nan 8.380 nan 0.000 0.465 289 P HA -0.096 nan 4.420 nan 0.000 0.206 289 P C 0.493 177.813 177.300 0.033 0.000 1.209 289 P CA 1.244 64.444 63.100 0.166 0.000 0.923 289 P CB 0.200 32.067 31.700 0.278 0.000 0.761 290 E N -0.440 119.619 120.200 -0.235 0.000 2.559 290 E HA -0.246 4.104 4.350 0.000 0.000 0.252 290 E C 1.696 177.882 176.600 -0.689 0.000 1.177 290 E CA 2.349 58.185 56.400 -0.939 0.000 1.084 290 E CB -1.802 27.566 29.700 -0.553 0.000 0.904 290 E HN 0.498 nan 8.360 nan 0.000 0.442 291 W N 0.268 121.457 121.300 -0.184 0.000 3.114 291 W HA 0.196 4.856 4.660 0.000 0.000 0.279 291 W C 2.506 178.958 176.519 -0.112 0.000 1.277 291 W CA 0.564 57.823 57.345 -0.144 0.000 1.630 291 W CB -0.227 29.209 29.460 -0.040 0.000 1.087 291 W HN 0.182 nan 8.180 nan 0.000 0.637 292 S N 1.406 117.163 115.700 0.096 0.000 2.381 292 S HA -0.318 4.152 4.470 0.000 0.000 0.230 292 S C 1.602 176.225 174.600 0.037 0.000 1.052 292 S CA 2.144 60.388 58.200 0.072 0.000 1.068 292 S CB -0.672 62.571 63.200 0.071 0.000 0.918 292 S HN 0.345 nan 8.310 nan 0.000 0.448 293 E N 0.332 120.536 120.200 0.006 0.000 2.403 293 E HA 0.558 4.908 4.350 0.000 0.000 0.188 293 E C 0.121 176.711 176.600 -0.016 0.000 1.056 293 E CA 0.171 56.572 56.400 0.003 0.000 0.892 293 E CB -0.164 29.544 29.700 0.013 0.000 1.049 293 E HN 0.530 nan 8.360 nan 0.000 0.465 294 V N 2.436 122.339 119.914 -0.017 0.000 2.394 294 V HA 0.353 4.473 4.120 0.000 0.000 0.282 294 V C 0.760 176.827 176.094 -0.045 0.000 1.031 294 V CA -0.475 61.806 62.300 -0.031 0.000 0.881 294 V CB 1.344 33.164 31.823 -0.004 0.000 0.982 294 V HN 0.590 nan 8.190 nan 0.000 0.451 295 S N 3.020 118.684 115.700 -0.062 0.000 2.580 295 S HA 0.066 4.536 4.470 0.000 0.000 0.266 295 S C 1.015 175.528 174.600 -0.145 0.000 1.354 295 S CA 0.032 58.186 58.200 -0.077 0.000 1.008 295 S CB 0.881 64.053 63.200 -0.046 0.000 0.898 295 S HN 0.790 nan 8.310 nan 0.000 0.555 296 E N 0.755 120.886 120.200 -0.114 0.000 2.204 296 E HA -0.167 4.183 4.350 0.000 0.000 0.194 296 E C 1.975 178.491 176.600 -0.140 0.000 0.989 296 E CA 1.683 58.001 56.400 -0.136 0.000 0.824 296 E CB -0.279 29.375 29.700 -0.077 0.000 0.756 296 E HN 0.900 nan 8.360 nan 0.000 0.477 297 E N -0.518 119.620 120.200 -0.103 0.000 2.072 297 E HA -0.140 4.211 4.350 0.000 0.000 0.191 297 E C 1.890 178.371 176.600 -0.198 0.000 0.985 297 E CA 1.468 57.828 56.400 -0.066 0.000 0.801 297 E CB -0.174 29.540 29.700 0.024 0.000 0.750 297 E HN 0.157 nan 8.360 nan 0.000 0.452 298 V N 1.509 121.206 119.914 -0.363 0.000 2.407 298 V HA -0.163 3.957 4.120 0.000 0.000 0.248 298 V C 1.553 177.353 176.094 -0.489 0.000 1.055 298 V CA 1.597 63.511 62.300 -0.643 0.000 1.049 298 V CB -0.496 30.906 31.823 -0.701 0.000 0.662 298 V HN 0.209 nan 8.190 nan 0.000 0.455 302 I N 0.536 121.102 120.570 -0.008 0.000 2.286 302 I HA -0.216 3.954 4.170 0.000 0.000 0.248 302 I C 2.287 178.485 176.117 0.135 0.000 1.115 302 I CA 1.383 62.737 61.300 0.091 0.000 1.392 302 I CB -0.264 37.879 38.000 0.237 0.000 1.065 302 I HN 0.284 nan 8.210 nan 0.000 0.418 303 R N 0.678 121.313 120.500 0.224 0.000 2.120 303 R HA -0.140 4.200 4.340 0.000 0.000 0.234 303 R C 1.828 178.229 176.300 0.169 0.000 1.123 303 R CA 1.561 57.813 56.100 0.255 0.000 0.975 303 R CB -0.463 29.984 30.300 0.245 0.000 0.866 303 R HN 0.524 nan 8.270 nan 0.000 0.446 304 N N 0.133 118.915 118.700 0.136 0.000 2.409 304 N HA -0.028 4.712 4.740 0.000 0.000 0.179 304 N C 1.586 177.177 175.510 0.135 0.000 1.032 304 N CA 0.333 53.463 53.050 0.134 0.000 0.898 304 N CB 0.162 38.731 38.487 0.138 0.000 0.971 304 N HN 0.116 nan 8.380 nan 0.000 0.441 305 L N 0.311 121.599 121.223 0.109 0.000 2.162 305 L HA 0.043 4.383 4.340 0.000 0.000 0.205 305 L C 0.924 177.820 176.870 0.043 0.000 1.086 305 L CA 0.610 55.499 54.840 0.082 0.000 0.778 305 L CB 0.087 42.170 42.059 0.040 0.000 0.928 305 L HN 0.155 nan 8.230 nan 0.000 0.446 306 L N 0.856 122.049 121.223 -0.050 0.000 2.968 306 L HA 0.118 4.458 4.340 0.000 0.000 0.235 306 L C 0.098 177.112 176.870 0.240 0.000 1.323 306 L CA -0.092 54.625 54.840 -0.204 0.000 1.159 306 L CB -0.342 41.356 42.059 -0.602 0.000 1.523 306 L HN 0.057 nan 8.230 nan 0.000 0.468 307 K N -0.187 120.406 120.400 0.321 0.000 2.249 307 K HA 0.142 4.462 4.320 0.000 0.000 0.280 307 K C 1.017 177.837 176.600 0.366 0.000 1.033 307 K CA -0.219 56.244 56.287 0.294 0.000 0.946 307 K CB 2.017 34.624 32.500 0.179 0.000 1.005 307 K HN -0.066 nan 8.250 nan 0.000 0.469 308 T N 1.335 116.049 114.554 0.266 0.000 2.867 308 T HA -0.131 4.219 4.350 0.000 0.000 0.268 308 T C 0.265 174.950 174.700 -0.025 0.000 1.057 308 T CA 1.369 63.535 62.100 0.109 0.000 1.136 308 T CB 0.014 68.932 68.868 0.084 0.000 0.874 308 T HN 0.407 nan 8.240 nan 0.000 0.466 309 E N 0.976 121.177 120.200 0.002 0.000 2.089 309 E HA 0.246 4.596 4.350 0.000 0.000 0.284 309 E C -1.843 174.718 176.600 -0.066 0.000 1.023 309 E CA -2.668 53.700 56.400 -0.054 0.000 0.819 309 E CB 1.404 31.080 29.700 -0.040 0.000 1.076 309 E HN 0.040 nan 8.360 nan 0.000 0.396 310 P HA -0.274 nan 4.420 nan 0.000 0.218 310 P C 0.966 178.169 177.300 -0.162 0.000 1.165 310 P CA 2.486 65.510 63.100 -0.126 0.000 0.922 310 P CB -0.075 31.518 31.700 -0.178 0.000 0.794 311 T N -2.805 111.570 114.554 -0.299 0.000 2.869 311 T HA -0.234 4.116 4.350 0.000 0.000 0.270 311 T C 1.707 176.344 174.700 -0.106 0.000 1.082 311 T CA 1.256 63.184 62.100 -0.288 0.000 1.123 311 T CB -0.880 67.789 68.868 -0.332 0.000 0.856 311 T HN 0.310 nan 8.240 nan 0.000 0.499 312 Q N -0.071 119.699 119.800 -0.049 0.000 2.398 312 Q HA 0.186 4.526 4.340 0.000 0.000 0.204 312 Q C 1.411 177.441 176.000 0.051 0.000 0.932 312 Q CA -0.100 55.709 55.803 0.010 0.000 0.916 312 Q CB 0.208 28.964 28.738 0.029 0.000 1.024 312 Q HN 0.537 nan 8.270 nan 0.000 0.504 316 I N 1.528 122.232 120.570 0.224 0.000 2.502 316 I HA -0.061 4.109 4.170 0.000 0.000 0.258 316 I C 2.178 178.450 176.117 0.258 0.000 1.172 316 I CA 1.959 63.386 61.300 0.211 0.000 1.430 316 I CB -0.960 37.137 38.000 0.162 0.000 1.086 316 I HN 0.919 nan 8.210 nan 0.000 0.440 317 T N -0.398 114.286 114.554 0.217 0.000 2.978 317 T HA -0.037 4.313 4.350 0.000 0.000 0.262 317 T C 1.701 176.516 174.700 0.191 0.000 1.063 317 T CA 0.978 63.191 62.100 0.187 0.000 1.140 317 T CB -0.012 68.942 68.868 0.144 0.000 0.886 317 T HN 0.433 nan 8.240 nan 0.000 0.470 318 E N 0.447 120.770 120.200 0.205 0.000 2.028 318 E HA 0.058 4.409 4.350 0.000 0.000 0.190 318 E C 0.812 177.566 176.600 0.258 0.000 0.984 318 E CA 0.137 56.654 56.400 0.194 0.000 0.800 318 E CB -0.132 29.677 29.700 0.182 0.000 0.758 318 E HN 0.408 nan 8.360 nan 0.000 0.448 322 H N 3.512 122.560 119.070 -0.037 0.000 2.928 322 H HA 0.106 4.662 4.556 0.000 0.000 0.338 322 H C -1.422 173.900 175.328 -0.010 0.000 1.047 322 H CA -0.291 55.745 56.048 -0.019 0.000 1.435 322 H CB 1.410 31.144 29.762 -0.047 0.000 1.428 322 H HN -0.035 nan 8.280 nan 0.000 0.590 323 P HA -0.181 nan 4.420 nan 0.000 0.216 323 P C 1.516 178.960 177.300 0.240 0.000 1.153 323 P CA 1.231 64.420 63.100 0.149 0.000 0.858 323 P CB -0.186 31.562 31.700 0.079 0.000 0.789 324 W N -0.323 121.150 121.300 0.288 0.000 2.392 324 W HA -0.032 4.628 4.660 0.000 0.000 0.279 324 W C 0.997 177.461 176.519 -0.092 0.000 1.225 324 W CA 0.770 58.128 57.345 0.021 0.000 1.233 324 W CB -0.388 28.989 29.460 -0.138 0.000 1.122 324 W HN -0.187 nan 8.180 nan 0.000 0.561 328 S N -0.539 115.024 115.700 -0.229 0.000 2.374 328 S HA -0.257 4.213 4.470 0.000 0.000 0.227 328 S C 1.953 176.422 174.600 -0.219 0.000 1.037 328 S CA 2.021 60.031 58.200 -0.316 0.000 1.024 328 S CB -0.144 62.886 63.200 -0.283 0.000 0.861 328 S HN 0.745 nan 8.310 nan 0.000 0.456 329 T N 1.507 115.972 114.554 -0.148 0.000 2.668 329 T HA -0.301 4.049 4.350 0.000 0.000 0.265 329 T C 1.507 176.149 174.700 -0.096 0.000 1.041 329 T CA 2.534 64.572 62.100 -0.104 0.000 1.160 329 T CB -0.545 68.278 68.868 -0.075 0.000 0.857 329 T HN 0.584 nan 8.240 nan 0.000 0.455 330 K N 0.557 120.899 120.400 -0.097 0.000 2.437 330 K HA 0.597 4.917 4.320 0.000 0.000 0.205 330 K C 0.340 176.897 176.600 -0.071 0.000 1.026 330 K CA 0.409 56.655 56.287 -0.069 0.000 1.153 330 K CB -0.221 32.253 32.500 -0.043 0.000 0.863 330 K HN 0.495 nan 8.250 nan 0.000 0.502 331 V N 1.305 121.143 119.914 -0.128 0.000 2.567 331 V HA 0.500 4.620 4.120 0.000 0.000 0.289 331 V C -2.827 173.226 176.094 -0.069 0.000 1.049 331 V CA -2.642 59.591 62.300 -0.111 0.000 0.969 331 V CB 1.811 33.440 31.823 -0.322 0.000 0.995 331 V HN 0.286 nan 8.190 nan 0.000 0.471 332 P HA 0.111 nan 4.420 nan 0.000 0.265 332 P C -0.407 176.871 177.300 -0.037 0.000 1.193 332 P CA 0.164 63.258 63.100 -0.011 0.000 0.765 332 P CB 0.221 31.934 31.700 0.022 0.000 0.823 333 Q N 0.664 120.435 119.800 -0.049 0.000 2.292 333 Q HA 0.003 4.343 4.340 0.000 0.000 0.235 333 Q C 0.523 176.491 176.000 -0.054 0.000 0.910 333 Q CA 0.332 56.093 55.803 -0.069 0.000 0.952 333 Q CB -0.675 28.025 28.738 -0.063 0.000 1.089 333 Q HN 0.444 nan 8.270 nan 0.000 0.431 334 T N 1.107 115.640 114.554 -0.035 0.000 2.928 334 T HA 0.146 4.496 4.350 0.000 0.000 0.305 334 T C -2.482 172.200 174.700 -0.029 0.000 1.035 334 T CA -1.362 60.725 62.100 -0.021 0.000 1.145 334 T CB 0.671 69.537 68.868 -0.002 0.000 0.963 334 T HN 0.008 nan 8.240 nan 0.000 0.545 335 P HA 0.213 nan 4.420 nan 0.000 0.266 335 P C -1.033 176.292 177.300 0.042 0.000 1.215 335 P CA -0.477 62.631 63.100 0.014 0.000 0.763 335 P CB 0.317 32.030 31.700 0.022 0.000 0.806 336 L N 4.512 125.773 121.223 0.063 0.000 2.322 336 L HA 0.257 4.597 4.340 0.000 0.000 0.281 336 L C 1.307 178.269 176.870 0.154 0.000 1.014 336 L CA -0.442 54.440 54.840 0.071 0.000 0.815 336 L CB 0.636 42.749 42.059 0.091 0.000 1.247 336 L HN 0.444 nan 8.230 nan 0.000 0.421 337 H N 0.836 119.857 119.070 -0.080 0.000 2.568 337 H HA -0.044 4.512 4.556 0.000 0.000 0.281 337 H C 1.490 176.785 175.328 -0.054 0.000 1.028 337 H CA 0.821 56.836 56.048 -0.055 0.000 1.199 337 H CB -0.403 29.322 29.762 -0.061 0.000 1.352 337 H HN 0.631 nan 8.280 nan 0.000 0.605 338 T N -0.519 114.060 114.554 0.042 0.000 2.570 338 T HA -0.253 4.097 4.350 0.000 0.000 0.266 338 T C 2.370 177.023 174.700 -0.078 0.000 1.071 338 T CA 2.029 64.097 62.100 -0.054 0.000 1.172 338 T CB -0.467 68.368 68.868 -0.055 0.000 0.864 338 T HN 0.371 nan 8.240 nan 0.000 0.421 339 S N 0.794 116.459 115.700 -0.058 0.000 2.374 339 S HA -0.131 4.339 4.470 0.000 0.000 0.227 339 S C 2.233 176.811 174.600 -0.038 0.000 1.037 339 S CA 1.308 59.464 58.200 -0.074 0.000 1.024 339 S CB -0.266 62.919 63.200 -0.024 0.000 0.861 339 S HN 0.429 nan 8.310 nan 0.000 0.456 340 R N 0.349 120.848 120.500 -0.002 0.000 2.073 340 R HA -0.063 4.277 4.340 0.000 0.000 0.234 340 R C 2.255 178.569 176.300 0.022 0.000 1.134 340 R CA 1.519 57.622 56.100 0.005 0.000 0.952 340 R CB -0.742 29.561 30.300 0.004 0.000 0.850 340 R HN 0.256 nan 8.270 nan 0.000 0.433 341 V N 1.094 121.042 119.914 0.056 0.000 2.343 341 V HA -0.219 3.901 4.120 0.000 0.000 0.247 341 V C 2.201 178.357 176.094 0.104 0.000 1.051 341 V CA 1.383 63.753 62.300 0.117 0.000 1.036 341 V CB -0.505 31.433 31.823 0.191 0.000 0.654 341 V HN 0.184 nan 8.190 nan 0.000 0.451 342 L N 0.171 121.397 121.223 0.005 0.000 1.989 342 L HA -0.184 4.156 4.340 0.000 0.000 0.211 342 L C 2.440 179.237 176.870 -0.122 0.000 1.071 342 L CA 2.029 56.798 54.840 -0.118 0.000 0.749 342 L CB -1.088 40.836 42.059 -0.225 0.000 0.890 342 L HN 0.325 nan 8.230 nan 0.000 0.431 343 K N -0.734 119.622 120.400 -0.073 0.000 2.057 343 K HA -0.222 4.098 4.320 0.000 0.000 0.207 343 K C 1.977 178.557 176.600 -0.033 0.000 1.049 343 K CA 1.572 57.825 56.287 -0.056 0.000 0.931 343 K CB 0.076 32.553 32.500 -0.038 0.000 0.714 343 K HN 0.190 nan 8.250 nan 0.000 0.440 344 E N 0.686 120.885 120.200 -0.001 0.000 2.106 344 E HA -0.111 4.239 4.350 0.000 0.000 0.192 344 E C -0.491 176.125 176.600 0.026 0.000 0.984 344 E CA 1.135 57.545 56.400 0.016 0.000 0.806 344 E CB 0.230 29.950 29.700 0.033 0.000 0.750 344 E HN 0.247 nan 8.360 nan 0.000 0.458 345 D N -1.034 119.395 120.400 0.049 0.000 3.360 345 D HA -0.126 4.514 4.640 0.000 0.000 0.253 345 D C 0.046 176.456 176.300 0.183 0.000 1.039 345 D CA 0.795 54.853 54.000 0.095 0.000 0.980 345 D CB -1.136 39.686 40.800 0.037 0.000 0.986 345 D HN 0.262 nan 8.370 nan 0.000 0.422 346 K N 0.655 121.221 120.400 0.278 0.000 2.191 346 K HA 0.220 4.540 4.320 0.000 0.000 0.248 346 K C 1.725 178.367 176.600 0.069 0.000 1.091 346 K CA 1.855 58.227 56.287 0.141 0.000 0.767 346 K CB -0.453 32.101 32.500 0.091 0.000 1.060 346 K HN 0.548 nan 8.250 nan 0.000 0.532 347 E N -0.140 120.030 120.200 -0.049 0.000 2.086 347 E HA -0.045 4.305 4.350 0.000 0.000 0.190 347 E C 2.324 178.837 176.600 -0.145 0.000 0.975 347 E CA 1.321 57.676 56.400 -0.075 0.000 0.813 347 E CB -0.332 29.301 29.700 -0.111 0.000 0.768 347 E HN 0.557 nan 8.360 nan 0.000 0.457 348 R N -1.184 119.113 120.500 -0.337 0.000 2.105 348 R HA -0.096 4.245 4.340 0.000 0.000 0.239 348 R C 2.248 178.361 176.300 -0.312 0.000 1.135 348 R CA 1.676 57.440 56.100 -0.560 0.000 0.967 348 R CB -0.324 29.419 30.300 -0.929 0.000 0.861 348 R HN 0.655 nan 8.270 nan 0.000 0.442 349 W N 0.513 121.767 121.300 -0.076 0.000 2.388 349 W HA -0.137 4.523 4.660 0.000 0.000 0.294 349 W C 2.255 178.777 176.519 0.004 0.000 1.212 349 W CA 0.667 58.010 57.345 -0.004 0.000 1.271 349 W CB 0.052 29.518 29.460 0.011 0.000 1.126 349 W HN 0.222 nan 8.180 nan 0.000 0.535 350 E N 0.512 120.834 120.200 0.203 0.000 2.072 350 E HA -0.210 4.141 4.350 0.000 0.000 0.190 350 E C 1.653 178.315 176.600 0.104 0.000 0.982 350 E CA 1.640 58.121 56.400 0.135 0.000 0.803 350 E CB -0.121 29.630 29.700 0.085 0.000 0.755 350 E HN 0.032 nan 8.360 nan 0.000 0.453 351 D N 0.011 120.445 120.400 0.057 0.000 2.133 351 D HA -0.182 4.458 4.640 0.000 0.000 0.195 351 D C 2.071 178.429 176.300 0.098 0.000 0.997 351 D CA 1.899 55.936 54.000 0.061 0.000 0.840 351 D CB -0.284 40.534 40.800 0.030 0.000 0.947 351 D HN 0.331 nan 8.370 nan 0.000 0.452 352 V N -1.217 118.763 119.914 0.111 0.000 2.649 352 V HA -0.027 4.093 4.120 0.000 0.000 0.248 352 V C 1.912 178.111 176.094 0.175 0.000 1.054 352 V CA 1.031 63.422 62.300 0.150 0.000 1.073 352 V CB -0.472 31.445 31.823 0.158 0.000 0.699 352 V HN -0.033 nan 8.190 nan 0.000 0.463 353 K N 0.848 121.365 120.400 0.195 0.000 2.211 353 K HA -0.149 4.171 4.320 0.000 0.000 0.203 353 K C 2.215 178.885 176.600 0.118 0.000 1.050 353 K CA 1.764 58.151 56.287 0.166 0.000 0.945 353 K CB -0.083 32.513 32.500 0.160 0.000 0.732 353 K HN 0.819 nan 8.250 nan 0.000 0.451 354 E N 1.580 121.845 120.200 0.108 0.000 2.122 354 E HA -0.101 4.249 4.350 0.000 0.000 0.190 354 E C 0.654 177.307 176.600 0.089 0.000 0.977 354 E CA 0.266 56.719 56.400 0.088 0.000 0.820 354 E CB 0.178 29.927 29.700 0.082 0.000 0.770 354 E HN 0.163 nan 8.360 nan 0.000 0.462 357 T N 0.000 114.589 114.554 0.058 0.000 3.816 357 T HA 0.000 4.350 4.350 0.000 0.000 0.228 357 T CA 0.000 62.129 62.100 0.049 0.000 1.349 357 T CB 0.000 68.898 68.868 0.050 0.000 0.612 357 T HN 0.000 nan 8.240 nan 0.000 0.658