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 2qvc_1_D DATA FIRST_RESID 32 DATA SEQUENCE LTIGVIGKSV HPYWSQVEQG VKAAGKALGV DTKFFVPQKE DINAQLQXLE DATA SEQUENCE SFIAEGVNGI AIAPSDPTAV IPTIKKALEX GIPVVTLDTD SPDSGRYVYI DATA SEQUENCE GTDNYQAGYT AGLIXKELLG GKGKVVIGTG SLTAXNSLQR IQGFKDAIKD DATA SEQUENCE SEIEIVDILN DEEDGARAVS LAEAALNAHP DLDAFFGVYA YNGPAQALVV DATA SEQUENCE KNAGKVGKVK IVCFDTTPDI LQYVKEGVIQ ATXGQRPYXX GYLSVTVLYL DATA SEQUENCE XNKIGVQNTL XXLPKVKVDG KVDYVIDTGV DVVTPENLDE YLKKXEELGI DATA SEQUENCE PI 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.870 176.870 -0.001 0.000 1.165 32 L CA 0.000 54.847 54.840 0.012 0.000 0.813 32 L CB 0.000 42.083 42.059 0.040 0.000 0.961 33 T N 3.456 117.994 114.554 -0.027 0.000 2.841 33 T HA 0.634 4.984 4.350 -0.001 0.000 0.285 33 T C -0.679 173.962 174.700 -0.098 0.000 0.991 33 T CA -0.446 61.617 62.100 -0.062 0.000 0.966 33 T CB 1.762 70.585 68.868 -0.076 0.000 0.962 33 T HN 0.173 nan 8.240 nan 0.000 0.438 34 I N 2.722 123.226 120.570 -0.110 0.000 2.404 34 I HA 0.543 4.713 4.170 -0.001 0.000 0.293 34 I C 0.796 176.764 176.117 -0.249 0.000 0.992 34 I CA -0.605 60.616 61.300 -0.132 0.000 1.149 34 I CB 1.420 39.387 38.000 -0.055 0.000 1.315 34 I HN 0.755 nan 8.210 nan 0.000 0.446 35 G N 5.341 113.910 108.800 -0.386 0.000 2.379 35 G HA2 0.604 4.564 3.960 -0.001 0.000 0.327 35 G HA3 0.604 4.564 3.960 -0.001 0.000 0.327 35 G C -1.044 173.766 174.900 -0.149 0.000 1.145 35 G CA -0.316 44.371 45.100 -0.689 0.000 0.905 35 G HN 0.326 nan 8.290 nan 0.000 0.466 36 V N 3.290 123.226 119.914 0.036 0.000 2.531 36 V HA 0.432 4.552 4.120 -0.001 0.000 0.301 36 V C -0.319 175.739 176.094 -0.061 0.000 1.034 36 V CA -0.581 61.751 62.300 0.054 0.000 0.865 36 V CB 1.642 33.521 31.823 0.093 0.000 0.995 36 V HN 0.665 nan 8.190 nan 0.000 0.424 37 I N 4.066 124.603 120.570 -0.054 0.000 2.355 37 I HA 0.610 4.779 4.170 -0.001 0.000 0.288 37 I C 0.905 176.778 176.117 -0.406 0.000 0.999 37 I CA -0.056 61.144 61.300 -0.166 0.000 1.163 37 I CB 1.676 39.686 38.000 0.016 0.000 1.316 37 I HN 0.746 nan 8.210 nan 0.000 0.454 38 G N 4.719 113.031 108.800 -0.813 0.000 2.557 38 G HA2 0.396 4.355 3.960 -0.001 0.000 0.302 38 G HA3 0.396 4.355 3.960 -0.001 0.000 0.302 38 G C 0.428 174.632 174.900 -1.159 0.000 1.311 38 G CA -0.385 43.879 45.100 -1.394 0.000 1.030 38 G HN 0.576 nan 8.290 nan 0.000 0.509 39 K N -1.029 118.491 120.400 -1.468 0.000 2.313 39 K HA 0.184 4.503 4.320 -0.001 0.000 0.197 39 K C 0.687 177.032 176.600 -0.425 0.000 1.061 39 K CA 0.688 56.616 56.287 -0.599 0.000 0.980 39 K CB 0.567 32.985 32.500 -0.137 0.000 0.888 39 K HN 0.503 nan 8.250 nan 0.000 0.502 40 S N -0.981 114.412 115.700 -0.511 0.000 2.656 40 S HA 0.196 4.665 4.470 -0.001 0.000 0.273 40 S C 0.146 174.764 174.600 0.031 0.000 1.168 40 S CA -0.904 57.252 58.200 -0.073 0.000 0.817 40 S CB 1.725 65.093 63.200 0.280 0.000 1.146 40 S HN -0.154 nan 8.310 nan 0.000 0.475 41 V N 1.749 121.763 119.914 0.168 0.000 3.620 41 V HA 0.117 4.237 4.120 -0.001 0.000 0.286 41 V C 0.664 176.938 176.094 0.300 0.000 1.288 41 V CA 0.260 62.675 62.300 0.191 0.000 1.178 41 V CB -1.657 30.239 31.823 0.121 0.000 0.986 41 V HN 0.912 nan 8.190 nan 0.000 0.431 42 H N 2.424 121.680 119.070 0.309 0.000 2.897 42 H HA 0.122 4.678 4.556 -0.001 0.000 0.347 42 H C -1.413 174.010 175.328 0.159 0.000 1.068 42 H CA -1.291 54.816 56.048 0.098 0.000 1.426 42 H CB 1.704 31.313 29.762 -0.256 0.000 1.410 42 H HN 0.171 nan 8.280 nan 0.000 0.597 43 P HA -0.228 nan 4.420 nan 0.000 0.219 43 P C 1.307 178.751 177.300 0.239 0.000 1.144 43 P CA 1.251 64.409 63.100 0.097 0.000 0.806 43 P CB -0.295 31.369 31.700 -0.060 0.000 0.771 44 Y N -0.757 119.723 120.300 0.299 0.000 2.207 44 Y HA -0.161 4.388 4.550 -0.001 0.000 0.287 44 Y C 2.022 177.811 175.900 -0.186 0.000 1.156 44 Y CA 1.456 59.518 58.100 -0.063 0.000 1.182 44 Y CB -0.962 37.282 38.460 -0.360 0.000 0.979 44 Y HN -0.155 nan 8.280 nan 0.000 0.521 45 W N -0.221 121.188 121.300 0.182 0.000 2.584 45 W HA -0.037 4.623 4.660 0.000 0.000 0.264 45 W C 2.593 179.122 176.519 0.017 0.000 1.264 45 W CA 1.022 58.441 57.345 0.124 0.000 1.306 45 W CB -0.181 29.441 29.460 0.270 0.000 1.110 45 W HN -0.065 nan 8.180 nan 0.000 0.606 46 S N 0.026 115.822 115.700 0.160 0.000 2.387 46 S HA -0.193 4.276 4.470 -0.001 0.000 0.226 46 S C 1.653 176.217 174.600 -0.061 0.000 1.026 46 S CA 1.140 59.344 58.200 0.007 0.000 0.972 46 S CB -0.281 62.932 63.200 0.023 0.000 0.814 46 S HN 0.384 nan 8.310 nan 0.000 0.477 47 Q N 0.446 120.204 119.800 -0.071 0.000 2.084 47 Q HA -0.071 4.269 4.340 -0.001 0.000 0.202 47 Q C 2.230 178.183 176.000 -0.078 0.000 0.978 47 Q CA 1.338 57.102 55.803 -0.065 0.000 0.844 47 Q CB -0.341 28.314 28.738 -0.139 0.000 0.898 47 Q HN 0.369 nan 8.270 nan 0.000 0.426 48 V N 1.107 120.916 119.914 -0.175 0.000 2.427 48 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 48 V C 2.146 178.192 176.094 -0.079 0.000 1.051 48 V CA 2.021 64.267 62.300 -0.089 0.000 1.048 48 V CB -0.523 31.337 31.823 0.062 0.000 0.666 48 V HN 0.406 nan 8.190 nan 0.000 0.456 49 E N -0.179 119.847 120.200 -0.291 0.000 2.153 49 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 49 E C 2.262 178.664 176.600 -0.330 0.000 0.988 49 E CA 1.196 57.178 56.400 -0.697 0.000 0.811 49 E CB -0.050 28.918 29.700 -1.220 0.000 0.746 49 E HN 0.670 nan 8.360 nan 0.000 0.466 50 Q N -0.541 119.154 119.800 -0.176 0.000 2.119 50 Q HA -0.095 4.245 4.340 -0.001 0.000 0.201 50 Q C 2.204 178.115 176.000 -0.149 0.000 0.972 50 Q CA 1.155 56.932 55.803 -0.043 0.000 0.847 50 Q CB -0.109 28.715 28.738 0.143 0.000 0.903 50 Q HN 0.403 nan 8.270 nan 0.000 0.433 51 G N 0.140 108.686 108.800 -0.423 0.000 2.408 51 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 51 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 51 G C 1.491 176.147 174.900 -0.407 0.000 1.150 51 G CA 0.691 45.257 45.100 -0.891 0.000 0.776 51 G HN 0.190 nan 8.290 nan 0.000 0.542 52 V N 0.845 120.612 119.914 -0.245 0.000 2.358 52 V HA -0.099 4.020 4.120 -0.001 0.000 0.246 52 V C 2.806 178.787 176.094 -0.189 0.000 1.047 52 V CA 1.732 63.936 62.300 -0.161 0.000 1.035 52 V CB -0.253 31.578 31.823 0.014 0.000 0.658 52 V HN 0.183 nan 8.190 nan 0.000 0.452 53 K N 0.596 120.899 120.400 -0.162 0.000 2.062 53 K HA 0.033 4.353 4.320 -0.001 0.000 0.205 53 K C 2.307 178.825 176.600 -0.136 0.000 1.051 53 K CA 1.472 57.686 56.287 -0.123 0.000 0.941 53 K CB -0.817 31.631 32.500 -0.087 0.000 0.719 53 K HN 0.449 nan 8.250 nan 0.000 0.440 54 A N 1.575 124.322 122.820 -0.122 0.000 1.902 54 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 54 A C 2.415 179.836 177.584 -0.272 0.000 1.181 54 A CA 2.138 54.151 52.037 -0.040 0.000 0.623 54 A CB -0.573 18.562 19.000 0.225 0.000 0.818 54 A HN 0.297 nan 8.150 nan 0.000 0.443 55 A N -0.620 121.735 122.820 -0.775 0.000 1.897 55 A HA 0.199 4.519 4.320 -0.001 0.000 0.215 55 A C 2.397 179.658 177.584 -0.539 0.000 1.181 55 A CA 1.709 53.034 52.037 -1.186 0.000 0.620 55 A CB -1.320 16.811 19.000 -1.448 0.000 0.821 55 A HN 0.732 nan 8.150 nan 0.000 0.443 56 G N -0.367 108.215 108.800 -0.363 0.000 2.432 56 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.219 56 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.219 56 G C 1.614 176.403 174.900 -0.185 0.000 1.135 56 G CA 1.227 46.188 45.100 -0.231 0.000 0.767 56 G HN 0.583 nan 8.290 nan 0.000 0.550 57 K N 0.338 120.641 120.400 -0.161 0.000 2.116 57 K HA 0.237 4.556 4.320 -0.001 0.000 0.203 57 K C 2.721 179.259 176.600 -0.104 0.000 1.052 57 K CA 0.937 57.163 56.287 -0.102 0.000 0.952 57 K CB -0.189 32.275 32.500 -0.061 0.000 0.729 57 K HN 0.181 nan 8.250 nan 0.000 0.446 58 A N 0.924 123.667 122.820 -0.128 0.000 1.929 58 A HA -0.025 4.295 4.320 -0.001 0.000 0.216 58 A C 1.849 179.333 177.584 -0.166 0.000 1.176 58 A CA 0.986 52.966 52.037 -0.095 0.000 0.628 58 A CB -0.299 18.688 19.000 -0.021 0.000 0.816 58 A HN 0.300 nan 8.150 nan 0.000 0.444 59 L N -1.053 119.996 121.223 -0.290 0.000 2.592 59 L HA 0.249 4.588 4.340 -0.001 0.000 0.227 59 L C 1.419 178.090 176.870 -0.331 0.000 1.127 59 L CA 0.443 55.001 54.840 -0.471 0.000 0.884 59 L CB -0.104 41.419 42.059 -0.893 0.000 1.065 59 L HN 0.525 nan 8.230 nan 0.000 0.457 60 G N 1.192 109.880 108.800 -0.187 0.000 2.272 60 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.280 60 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.280 60 G C -0.271 174.596 174.900 -0.055 0.000 1.067 60 G CA 0.449 45.494 45.100 -0.092 0.000 0.902 60 G HN 0.181 nan 8.290 nan 0.000 0.500 61 V N -0.687 119.178 119.914 -0.082 0.000 2.769 61 V HA 0.682 4.802 4.120 -0.001 0.000 0.312 61 V C -0.031 176.039 176.094 -0.040 0.000 1.061 61 V CA -0.908 61.380 62.300 -0.021 0.000 0.931 61 V CB 1.948 33.786 31.823 0.025 0.000 1.010 61 V HN 0.284 nan 8.190 nan 0.000 0.433 62 D N 2.599 122.985 120.400 -0.023 0.000 2.341 62 D HA 0.576 5.215 4.640 -0.001 0.000 0.245 62 D C -0.227 176.047 176.300 -0.044 0.000 1.106 62 D CA 0.653 54.635 54.000 -0.031 0.000 0.905 62 D CB 1.278 42.063 40.800 -0.025 0.000 1.202 62 D HN 0.895 nan 8.370 nan 0.000 0.426 63 T N -0.591 113.941 114.554 -0.036 0.000 2.916 63 T HA 0.537 4.886 4.350 -0.001 0.000 0.298 63 T C -0.897 173.806 174.700 0.005 0.000 1.031 63 T CA -1.204 60.877 62.100 -0.032 0.000 0.993 63 T CB 1.479 70.342 68.868 -0.010 0.000 1.045 63 T HN 0.002 nan 8.240 nan 0.000 0.454 64 K N 2.473 122.853 120.400 -0.033 0.000 2.274 64 K HA 0.573 4.892 4.320 -0.001 0.000 0.262 64 K C -1.577 175.162 176.600 0.231 0.000 0.961 64 K CA -0.647 55.679 56.287 0.065 0.000 0.833 64 K CB 2.031 34.483 32.500 -0.081 0.000 1.102 64 K HN 0.748 nan 8.250 nan 0.000 0.436 65 F N 3.208 123.265 119.950 0.178 0.000 2.507 65 F HA 0.526 5.052 4.527 -0.001 0.000 0.325 65 F C -1.305 174.669 175.800 0.289 0.000 1.116 65 F CA -1.227 56.896 58.000 0.205 0.000 0.930 65 F CB 1.044 40.111 39.000 0.113 0.000 1.146 65 F HN 0.457 nan 8.300 nan 0.000 0.447 66 F N 7.218 126.984 119.950 -0.307 0.000 2.561 66 F HA 0.694 5.221 4.527 -0.000 0.000 0.313 66 F C -1.869 173.689 175.800 -0.403 0.000 1.126 66 F CA -0.963 56.915 58.000 -0.204 0.000 0.918 66 F CB 1.579 40.479 39.000 -0.167 0.000 1.199 66 F HN 0.353 nan 8.300 nan 0.000 0.444 67 V N 4.737 123.928 119.914 -1.205 0.000 2.733 67 V HA 0.742 4.861 4.120 -0.001 0.000 0.306 67 V C -2.875 172.539 176.094 -1.132 0.000 1.084 67 V CA -1.756 59.852 62.300 -1.154 0.000 0.905 67 V CB 1.552 33.039 31.823 -0.559 0.000 1.010 67 V HN 0.672 nan 8.190 nan 0.000 0.424 68 P HA 0.333 nan 4.420 nan 0.000 0.278 68 P C 0.181 177.360 177.300 -0.203 0.000 1.266 68 P CA -0.188 62.661 63.100 -0.418 0.000 0.807 68 P CB 1.225 32.807 31.700 -0.196 0.000 1.094 69 Q N 0.133 119.890 119.800 -0.072 0.000 2.084 69 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 69 Q C 0.961 176.965 176.000 0.005 0.000 0.978 69 Q CA 1.810 57.606 55.803 -0.013 0.000 0.844 69 Q CB -0.286 28.456 28.738 0.006 0.000 0.898 69 Q HN 0.642 nan 8.270 nan 0.000 0.426 70 K N -0.711 119.677 120.400 -0.020 0.000 2.318 70 K HA 0.413 4.733 4.320 -0.001 0.000 0.265 70 K C -0.662 175.927 176.600 -0.018 0.000 1.055 70 K CA -0.883 55.397 56.287 -0.012 0.000 0.896 70 K CB 1.068 33.544 32.500 -0.041 0.000 1.479 70 K HN -0.212 nan 8.250 nan 0.000 0.449 71 E N 0.948 121.151 120.200 0.005 0.000 2.694 71 E HA -0.147 4.203 4.350 -0.001 0.000 0.250 71 E C -0.976 175.621 176.600 -0.005 0.000 0.963 71 E CA 0.626 57.031 56.400 0.010 0.000 0.949 71 E CB 0.234 29.959 29.700 0.041 0.000 0.911 71 E HN 0.501 nan 8.360 nan 0.000 0.500 72 D N 5.770 126.162 120.400 -0.013 0.000 2.517 72 D HA 0.124 4.763 4.640 -0.001 0.000 0.263 72 D C 1.055 177.361 176.300 0.010 0.000 1.233 72 D CA -0.314 53.687 54.000 0.003 0.000 0.849 72 D CB 0.091 40.900 40.800 0.016 0.000 1.261 72 D HN 0.529 nan 8.370 nan 0.000 0.516 73 I N 0.745 121.319 120.570 0.006 0.000 2.185 73 I HA -0.324 3.845 4.170 -0.001 0.000 0.246 73 I C 2.005 178.122 176.117 0.000 0.000 1.088 73 I CA 0.838 62.141 61.300 0.004 0.000 1.347 73 I CB -0.110 37.892 38.000 0.004 0.000 1.041 73 I HN 0.250 nan 8.210 nan 0.000 0.415 74 N N 1.160 119.858 118.700 -0.002 0.000 2.142 74 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 74 N C 1.958 177.456 175.510 -0.020 0.000 1.023 74 N CA 1.650 54.692 53.050 -0.014 0.000 0.852 74 N CB -0.307 38.172 38.487 -0.014 0.000 0.998 74 N HN 0.395 nan 8.380 nan 0.000 0.424 75 A N 1.436 124.264 122.820 0.013 0.000 1.930 75 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 75 A C 2.194 179.798 177.584 0.034 0.000 1.175 75 A CA 1.050 53.107 52.037 0.034 0.000 0.627 75 A CB -0.415 18.693 19.000 0.180 0.000 0.815 75 A HN 0.308 nan 8.150 nan 0.000 0.443 76 Q N -0.439 119.410 119.800 0.082 0.000 2.046 76 Q HA -0.068 4.271 4.340 -0.001 0.000 0.200 76 Q C 2.078 178.043 176.000 -0.059 0.000 0.975 76 Q CA 1.326 57.166 55.803 0.061 0.000 0.836 76 Q CB -0.310 28.444 28.738 0.026 0.000 0.896 76 Q HN 0.662 nan 8.270 nan 0.000 0.428 77 L N 0.551 121.741 121.223 -0.054 0.000 2.083 77 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 77 L C 1.884 178.682 176.870 -0.120 0.000 1.083 77 L CA 0.620 55.417 54.840 -0.071 0.000 0.752 77 L CB -0.366 41.664 42.059 -0.047 0.000 0.899 77 L HN 0.322 nan 8.230 nan 0.000 0.433 81 E N -0.216 119.904 120.200 -0.133 0.000 2.106 81 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 81 E C 1.848 178.404 176.600 -0.073 0.000 0.984 81 E CA 1.357 57.709 56.400 -0.079 0.000 0.806 81 E CB -0.028 29.621 29.700 -0.085 0.000 0.750 81 E HN 0.475 nan 8.360 nan 0.000 0.458 82 S N 0.113 115.721 115.700 -0.154 0.000 2.356 82 S HA -0.131 4.339 4.470 -0.001 0.000 0.223 82 S C 1.805 176.432 174.600 0.046 0.000 1.032 82 S CA 0.837 58.967 58.200 -0.117 0.000 1.005 82 S CB -0.194 62.854 63.200 -0.253 0.000 0.867 82 S HN 0.087 nan 8.310 nan 0.000 0.449 83 F N 1.808 121.718 119.950 -0.067 0.000 2.095 83 F HA -0.014 4.513 4.527 -0.001 0.000 0.298 83 F C 2.215 177.998 175.800 -0.029 0.000 1.104 83 F CA 0.376 58.350 58.000 -0.043 0.000 1.232 83 F CB -1.207 37.770 39.000 -0.037 0.000 0.987 83 F HN 0.237 nan 8.300 nan 0.000 0.475 84 I N -0.226 120.448 120.570 0.173 0.000 2.163 84 I HA -0.330 3.839 4.170 -0.001 0.000 0.243 84 I C 2.612 178.764 176.117 0.057 0.000 1.085 84 I CA 1.343 62.696 61.300 0.087 0.000 1.347 84 I CB -0.799 37.231 38.000 0.050 0.000 1.044 84 I HN 0.069 nan 8.210 nan 0.000 0.408 85 A N 0.450 123.297 122.820 0.046 0.000 1.877 85 A HA -0.220 4.100 4.320 -0.001 0.000 0.216 85 A C 2.115 179.720 177.584 0.035 0.000 1.186 85 A CA 1.601 53.654 52.037 0.027 0.000 0.620 85 A CB -0.639 18.366 19.000 0.009 0.000 0.822 85 A HN 0.451 nan 8.150 nan 0.000 0.443 86 E N -1.174 119.061 120.200 0.058 0.000 2.515 86 E HA 0.165 4.514 4.350 -0.001 0.000 0.201 86 E C 1.011 177.631 176.600 0.035 0.000 1.071 86 E CA 0.270 56.702 56.400 0.053 0.000 0.880 86 E CB -0.320 29.434 29.700 0.089 0.000 0.828 86 E HN 0.790 nan 8.360 nan 0.000 0.540 87 G N 1.512 110.333 108.800 0.034 0.000 2.198 87 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.257 87 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.257 87 G C 0.557 175.455 174.900 -0.003 0.000 1.042 87 G CA 0.220 45.330 45.100 0.015 0.000 0.791 87 G HN 0.297 nan 8.290 nan 0.000 0.502 88 V N -2.649 117.256 119.914 -0.015 0.000 3.484 88 V HA 0.274 4.393 4.120 -0.001 0.000 0.304 88 V C 1.246 177.316 176.094 -0.041 0.000 1.116 88 V CA 0.635 62.895 62.300 -0.068 0.000 1.187 88 V CB 0.655 32.376 31.823 -0.170 0.000 1.062 88 V HN 0.253 nan 8.190 nan 0.000 0.489 89 N N 1.173 119.844 118.700 -0.049 0.000 2.236 89 N HA 0.325 5.065 4.740 -0.001 0.000 0.196 89 N C 0.403 175.903 175.510 -0.017 0.000 1.114 89 N CA 0.936 53.969 53.050 -0.028 0.000 0.859 89 N CB 1.268 39.737 38.487 -0.031 0.000 0.982 89 N HN 1.061 nan 8.380 nan 0.000 0.493 90 G N 0.512 109.295 108.800 -0.028 0.000 2.655 90 G HA2 0.566 4.525 3.960 -0.001 0.000 0.296 90 G HA3 0.566 4.525 3.960 -0.001 0.000 0.296 90 G C -1.740 173.149 174.900 -0.018 0.000 1.485 90 G CA -0.560 44.539 45.100 -0.001 0.000 0.869 90 G HN 0.000 nan 8.290 nan 0.000 0.540 91 I N 0.770 121.356 120.570 0.027 0.000 2.534 91 I HA 0.627 4.796 4.170 -0.001 0.000 0.288 91 I C 0.057 176.219 176.117 0.074 0.000 1.077 91 I CA -0.996 60.333 61.300 0.048 0.000 1.051 91 I CB 2.389 40.450 38.000 0.101 0.000 1.234 91 I HN 0.727 nan 8.210 nan 0.000 0.425 92 A N 7.511 130.379 122.820 0.081 0.000 2.304 92 A HA 0.826 5.145 4.320 -0.001 0.000 0.314 92 A C -1.029 176.619 177.584 0.106 0.000 1.187 92 A CA -0.427 51.668 52.037 0.096 0.000 0.810 92 A CB 1.052 20.109 19.000 0.095 0.000 1.183 92 A HN 0.739 nan 8.150 nan 0.000 0.487 93 I N 1.771 122.407 120.570 0.109 0.000 2.689 93 I HA 0.737 4.907 4.170 -0.001 0.000 0.299 93 I C -0.092 176.101 176.117 0.127 0.000 1.059 93 I CA -0.926 60.429 61.300 0.092 0.000 1.055 93 I CB 2.170 40.216 38.000 0.075 0.000 1.243 93 I HN 0.626 nan 8.210 nan 0.000 0.425 94 A N 8.209 131.093 122.820 0.107 0.000 2.786 94 A HA 0.551 4.871 4.320 -0.001 0.000 0.346 94 A C -2.626 175.018 177.584 0.099 0.000 1.265 94 A CA -1.545 50.601 52.037 0.182 0.000 0.858 94 A CB -0.227 18.968 19.000 0.326 0.000 1.118 94 A HN 0.423 nan 8.150 nan 0.000 0.482 95 P HA 0.035 nan 4.420 nan 0.000 0.262 95 P C 0.706 178.047 177.300 0.067 0.000 1.199 95 P CA 0.503 63.639 63.100 0.061 0.000 0.763 95 P CB 1.254 32.988 31.700 0.057 0.000 0.790 96 S N 1.409 117.136 115.700 0.044 0.000 2.423 96 S HA -0.077 4.393 4.470 -0.001 0.000 0.231 96 S C 0.786 175.418 174.600 0.054 0.000 1.014 96 S CA 1.114 59.349 58.200 0.059 0.000 0.965 96 S CB -0.233 62.988 63.200 0.035 0.000 0.785 96 S HN 0.599 nan 8.310 nan 0.000 0.495 97 D N -0.012 120.411 120.400 0.037 0.000 2.473 97 D HA 0.223 4.863 4.640 -0.001 0.000 0.253 97 D C -2.049 174.266 176.300 0.025 0.000 1.233 97 D CA -2.003 52.014 54.000 0.028 0.000 0.908 97 D CB 1.901 42.711 40.800 0.017 0.000 1.170 97 D HN -0.028 nan 8.370 nan 0.000 0.558 98 P HA -0.107 nan 4.420 nan 0.000 0.218 98 P C 1.122 178.429 177.300 0.012 0.000 1.149 98 P CA 0.982 64.095 63.100 0.022 0.000 0.817 98 P CB 0.517 32.227 31.700 0.017 0.000 0.785 99 T N -0.157 114.402 114.554 0.009 0.000 2.937 99 T HA 0.122 4.472 4.350 -0.001 0.000 0.260 99 T C 2.120 176.821 174.700 0.002 0.000 1.051 99 T CA 1.086 63.188 62.100 0.004 0.000 1.141 99 T CB -0.665 68.204 68.868 0.002 0.000 0.879 99 T HN 0.050 nan 8.240 nan 0.000 0.459 100 A N 1.735 124.557 122.820 0.003 0.000 1.940 100 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 100 A C 2.477 180.059 177.584 -0.003 0.000 1.176 100 A CA 1.805 53.842 52.037 -0.000 0.000 0.631 100 A CB -0.919 18.081 19.000 0.000 0.000 0.814 100 A HN 0.513 nan 8.150 nan 0.000 0.446 101 V N -2.681 117.234 119.914 0.001 0.000 3.541 101 V HA 0.055 4.175 4.120 -0.001 0.000 0.267 101 V C 1.904 177.996 176.094 -0.003 0.000 1.213 101 V CA 0.860 63.159 62.300 -0.001 0.000 1.149 101 V CB -0.875 30.953 31.823 0.007 0.000 0.822 101 V HN 0.467 nan 8.190 nan 0.000 0.462 102 I N 0.870 121.439 120.570 -0.003 0.000 2.118 102 I HA -0.133 4.036 4.170 -0.001 0.000 0.241 102 I C 0.177 176.287 176.117 -0.011 0.000 1.070 102 I CA 2.019 63.315 61.300 -0.007 0.000 1.327 102 I CB -1.497 36.500 38.000 -0.006 0.000 1.034 102 I HN 0.364 nan 8.210 nan 0.000 0.405 103 P HA -0.144 nan 4.420 nan 0.000 0.215 103 P C 1.656 178.949 177.300 -0.011 0.000 1.157 103 P CA 1.726 64.820 63.100 -0.010 0.000 0.868 103 P CB -0.114 31.581 31.700 -0.009 0.000 0.788 104 T N -0.730 113.817 114.554 -0.012 0.000 2.821 104 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 104 T C 1.770 176.465 174.700 -0.008 0.000 1.046 104 T CA 0.924 63.017 62.100 -0.011 0.000 1.139 104 T CB -0.811 68.047 68.868 -0.016 0.000 0.871 104 T HN 0.064 nan 8.240 nan 0.000 0.454 105 I N 0.656 121.220 120.570 -0.011 0.000 2.252 105 I HA -0.152 4.018 4.170 -0.001 0.000 0.245 105 I C 2.529 178.628 176.117 -0.030 0.000 1.102 105 I CA 1.016 62.306 61.300 -0.017 0.000 1.385 105 I CB -0.224 37.764 38.000 -0.021 0.000 1.064 105 I HN 0.091 nan 8.210 nan 0.000 0.414 106 K N 0.989 121.372 120.400 -0.027 0.000 2.097 106 K HA -0.226 4.094 4.320 -0.001 0.000 0.206 106 K C 2.004 178.595 176.600 -0.016 0.000 1.049 106 K CA 1.272 57.542 56.287 -0.028 0.000 0.933 106 K CB -0.406 32.083 32.500 -0.018 0.000 0.717 106 K HN 0.320 nan 8.250 nan 0.000 0.442 107 K N 0.880 121.274 120.400 -0.010 0.000 2.057 107 K HA -0.096 4.224 4.320 -0.001 0.000 0.207 107 K C 2.103 178.704 176.600 0.002 0.000 1.049 107 K CA 1.228 57.514 56.287 -0.003 0.000 0.931 107 K CB -0.090 32.408 32.500 -0.003 0.000 0.714 107 K HN 0.067 nan 8.250 nan 0.000 0.440 108 A N 1.345 124.166 122.820 0.003 0.000 1.883 108 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 108 A C 2.125 179.716 177.584 0.011 0.000 1.186 108 A CA 1.542 53.586 52.037 0.013 0.000 0.624 108 A CB -0.717 18.293 19.000 0.017 0.000 0.822 108 A HN 0.338 nan 8.150 nan 0.000 0.444 109 L N -0.468 120.750 121.223 -0.008 0.000 2.131 109 L HA -0.088 4.252 4.340 -0.001 0.000 0.210 109 L C 1.809 178.693 176.870 0.024 0.000 1.092 109 L CA 0.639 55.478 54.840 -0.001 0.000 0.759 109 L CB -0.408 41.614 42.059 -0.061 0.000 0.903 109 L HN 0.487 nan 8.230 nan 0.000 0.435 113 I N 2.484 123.081 120.570 0.046 0.000 2.291 113 I HA 0.273 4.442 4.170 -0.001 0.000 0.290 113 I C -2.244 173.918 176.117 0.076 0.000 1.050 113 I CA -2.043 59.285 61.300 0.047 0.000 1.245 113 I CB 1.521 39.543 38.000 0.037 0.000 1.405 113 I HN -0.147 nan 8.210 nan 0.000 0.478 114 P HA 0.076 nan 4.420 nan 0.000 0.267 114 P C -0.835 176.540 177.300 0.125 0.000 1.200 114 P CA -0.000 63.231 63.100 0.219 0.000 0.772 114 P CB 0.765 32.586 31.700 0.202 0.000 0.855 115 V N 3.246 123.209 119.914 0.081 0.000 2.686 115 V HA 0.488 4.607 4.120 -0.001 0.000 0.306 115 V C 0.169 176.296 176.094 0.056 0.000 1.065 115 V CA -0.625 61.693 62.300 0.030 0.000 0.894 115 V CB 2.079 33.879 31.823 -0.039 0.000 1.004 115 V HN 0.448 nan 8.190 nan 0.000 0.424 116 V N 1.459 121.431 119.914 0.097 0.000 3.126 116 V HA 1.001 5.120 4.120 -0.001 0.000 0.314 116 V C -0.201 175.969 176.094 0.127 0.000 1.138 116 V CA -0.588 61.788 62.300 0.126 0.000 1.034 116 V CB 2.308 34.211 31.823 0.133 0.000 1.075 116 V HN 0.934 nan 8.190 nan 0.000 0.442 117 T N 1.383 116.039 114.554 0.169 0.000 2.887 117 T HA 0.857 5.207 4.350 -0.001 0.000 0.288 117 T C -0.871 173.947 174.700 0.197 0.000 1.021 117 T CA -0.701 61.527 62.100 0.213 0.000 1.000 117 T CB 1.527 70.570 68.868 0.291 0.000 1.034 117 T HN 1.532 nan 8.240 nan 0.000 0.467 118 L N -0.109 121.237 121.223 0.205 0.000 2.350 118 L HA 0.933 5.272 4.340 -0.001 0.000 0.260 118 L C 0.492 177.536 176.870 0.289 0.000 1.015 118 L CA -0.942 53.977 54.840 0.132 0.000 0.821 118 L CB 0.202 42.339 42.059 0.130 0.000 1.370 118 L HN 0.822 nan 8.230 nan 0.000 0.416 119 D N -1.029 119.514 120.400 0.237 0.000 3.177 119 D HA -0.253 4.387 4.640 -0.001 0.000 0.179 119 D C 0.237 176.795 176.300 0.431 0.000 1.613 119 D CA 2.460 56.655 54.000 0.325 0.000 2.105 119 D CB -0.870 40.162 40.800 0.387 0.000 1.351 119 D HN 1.187 nan 8.370 nan 0.000 0.417 120 T N -0.461 114.378 114.554 0.475 0.000 2.993 120 T HA 0.459 4.809 4.350 -0.001 0.000 0.312 120 T C -1.504 173.360 174.700 0.273 0.000 1.115 120 T CA -0.371 61.922 62.100 0.322 0.000 1.027 120 T CB 1.658 70.662 68.868 0.226 0.000 1.116 120 T HN 0.209 nan 8.240 nan 0.000 0.464 121 D N 1.119 121.507 120.400 -0.020 0.000 2.451 121 D HA 0.611 5.251 4.640 -0.001 0.000 0.259 121 D C -0.556 175.743 176.300 -0.000 0.000 1.201 121 D CA -0.108 53.846 54.000 -0.077 0.000 1.028 121 D CB 1.635 42.151 40.800 -0.473 0.000 1.095 121 D HN 0.468 nan 8.370 nan 0.000 0.539 122 S N -0.174 115.531 115.700 0.009 0.000 2.777 122 S HA 0.292 4.762 4.470 -0.001 0.000 0.140 122 S C -2.389 172.218 174.600 0.011 0.000 1.233 122 S CA -0.812 57.397 58.200 0.014 0.000 1.157 122 S CB 0.567 63.787 63.200 0.034 0.000 1.600 122 S HN 0.161 nan 8.310 nan 0.000 0.432 123 P HA -0.082 nan 4.420 nan 0.000 0.218 123 P C 0.306 177.611 177.300 0.008 0.000 1.146 123 P CA 1.283 64.384 63.100 0.002 0.000 0.820 123 P CB 0.067 31.756 31.700 -0.018 0.000 0.778 124 D N -2.304 118.097 120.400 0.002 0.000 2.402 124 D HA 0.039 4.679 4.640 -0.001 0.000 0.216 124 D C 1.392 177.689 176.300 -0.005 0.000 1.128 124 D CA 0.353 54.354 54.000 0.001 0.000 0.833 124 D CB -0.090 40.709 40.800 -0.001 0.000 0.971 124 D HN 0.245 nan 8.370 nan 0.000 0.503 125 S N -0.256 115.439 115.700 -0.008 0.000 2.461 125 S HA 0.135 4.604 4.470 -0.001 0.000 0.228 125 S C 1.875 176.446 174.600 -0.049 0.000 1.005 125 S CA 0.800 58.988 58.200 -0.020 0.000 0.942 125 S CB 0.103 63.296 63.200 -0.013 0.000 0.776 125 S HN 0.306 nan 8.310 nan 0.000 0.514 126 G N 1.904 110.671 108.800 -0.056 0.000 2.179 126 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.220 126 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.220 126 G C 0.194 174.951 174.900 -0.238 0.000 0.990 126 G CA -0.088 44.949 45.100 -0.106 0.000 0.646 126 G HN 0.820 nan 8.290 nan 0.000 0.517 127 R N 0.380 120.781 120.500 -0.164 0.000 2.698 127 R HA 0.214 4.554 4.340 -0.001 0.000 0.266 127 R C 0.719 176.956 176.300 -0.104 0.000 1.026 127 R CA 0.660 56.647 56.100 -0.189 0.000 1.102 127 R CB 0.162 30.453 30.300 -0.015 0.000 0.978 127 R HN 0.360 nan 8.270 nan 0.000 0.436 128 Y N 1.320 121.676 120.300 0.093 0.000 2.365 128 Y HA 0.094 4.643 4.550 -0.001 0.000 0.293 128 Y C 0.623 176.620 175.900 0.162 0.000 1.119 128 Y CA 0.333 58.495 58.100 0.104 0.000 1.203 128 Y CB 0.696 39.174 38.460 0.031 0.000 1.026 128 Y HN 0.182 nan 8.280 nan 0.000 0.549 129 V N -1.417 118.677 119.914 0.300 0.000 3.012 129 V HA 0.203 4.322 4.120 -0.001 0.000 0.307 129 V C -1.726 174.528 176.094 0.265 0.000 1.166 129 V CA -1.405 61.062 62.300 0.279 0.000 0.974 129 V CB 2.143 34.090 31.823 0.207 0.000 1.040 129 V HN -0.035 nan 8.190 nan 0.000 0.428 130 Y N 4.167 124.558 120.300 0.153 0.000 2.341 130 Y HA 0.812 5.361 4.550 -0.001 0.000 0.337 130 Y C -0.695 175.283 175.900 0.130 0.000 1.014 130 Y CA -1.279 56.899 58.100 0.129 0.000 1.111 130 Y CB 1.479 40.008 38.460 0.115 0.000 1.194 130 Y HN 0.562 nan 8.280 nan 0.000 0.462 131 I N 6.961 127.134 120.570 -0.662 0.000 2.439 131 I HA 0.730 4.900 4.170 -0.001 0.000 0.283 131 I C 0.142 175.832 176.117 -0.713 0.000 1.023 131 I CA -0.296 60.699 61.300 -0.508 0.000 1.100 131 I CB 1.355 39.259 38.000 -0.160 0.000 1.238 131 I HN 0.879 nan 8.210 nan 0.000 0.445 132 G N 3.536 111.969 108.800 -0.611 0.000 2.367 132 G HA2 0.153 4.112 3.960 -0.001 0.000 0.272 132 G HA3 0.153 4.112 3.960 -0.001 0.000 0.272 132 G C -1.044 173.871 174.900 0.025 0.000 1.271 132 G CA -0.637 44.308 45.100 -0.258 0.000 0.893 132 G HN 0.312 nan 8.290 nan 0.000 0.485 133 T N 1.052 115.736 114.554 0.217 0.000 2.910 133 T HA 0.418 4.768 4.350 -0.001 0.000 0.293 133 T C -0.279 174.642 174.700 0.368 0.000 1.015 133 T CA 0.159 62.422 62.100 0.272 0.000 1.094 133 T CB 1.369 70.408 68.868 0.285 0.000 0.968 133 T HN 0.515 nan 8.240 nan 0.000 0.521 134 D N 2.081 122.656 120.400 0.291 0.000 2.517 134 D HA 0.072 4.712 4.640 -0.001 0.000 0.220 134 D C 1.065 177.529 176.300 0.272 0.000 1.158 134 D CA -0.290 53.875 54.000 0.275 0.000 0.992 134 D CB -0.348 40.581 40.800 0.215 0.000 1.058 134 D HN 0.284 nan 8.370 nan 0.000 0.516 135 N N 2.064 120.930 118.700 0.276 0.000 2.091 135 N HA -0.281 4.458 4.740 -0.001 0.000 0.193 135 N C 1.415 177.090 175.510 0.275 0.000 1.021 135 N CA 1.096 54.307 53.050 0.269 0.000 0.862 135 N CB -0.413 38.193 38.487 0.198 0.000 1.018 135 N HN 0.545 nan 8.380 nan 0.000 0.429 136 Y N 1.801 122.194 120.300 0.154 0.000 2.128 136 Y HA -0.209 4.340 4.550 -0.001 0.000 0.284 136 Y C 2.661 178.683 175.900 0.202 0.000 1.154 136 Y CA 1.795 59.988 58.100 0.155 0.000 1.149 136 Y CB -0.455 38.056 38.460 0.086 0.000 0.976 136 Y HN 0.116 nan 8.280 nan 0.000 0.505 137 Q N -0.572 119.344 119.800 0.193 0.000 2.124 137 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 137 Q C 2.404 178.492 176.000 0.148 0.000 0.977 137 Q CA 1.281 57.159 55.803 0.125 0.000 0.850 137 Q CB -0.307 28.526 28.738 0.157 0.000 0.901 137 Q HN 0.625 nan 8.270 nan 0.000 0.429 138 A N 0.158 123.104 122.820 0.210 0.000 1.902 138 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 138 A C 2.190 179.961 177.584 0.311 0.000 1.181 138 A CA 1.617 53.797 52.037 0.238 0.000 0.623 138 A CB -1.087 18.143 19.000 0.383 0.000 0.818 138 A HN 0.532 nan 8.150 nan 0.000 0.443 139 G N -2.013 107.022 108.800 0.392 0.000 2.408 139 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 139 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 139 G C 1.540 176.534 174.900 0.156 0.000 1.150 139 G CA 1.200 46.547 45.100 0.411 0.000 0.776 139 G HN 0.546 nan 8.290 nan 0.000 0.542 140 Y N 1.902 122.118 120.300 -0.141 0.000 2.145 140 Y HA -0.134 4.415 4.550 -0.001 0.000 0.286 140 Y C 3.154 178.976 175.900 -0.129 0.000 1.145 140 Y CA 2.181 60.149 58.100 -0.219 0.000 1.148 140 Y CB -0.333 37.951 38.460 -0.293 0.000 0.981 140 Y HN 0.200 nan 8.280 nan 0.000 0.507 141 T N 0.360 114.953 114.554 0.066 0.000 2.746 141 T HA -0.211 4.139 4.350 -0.001 0.000 0.267 141 T C 2.112 176.762 174.700 -0.085 0.000 1.039 141 T CA 1.388 63.484 62.100 -0.007 0.000 1.142 141 T CB -0.789 68.096 68.868 0.029 0.000 0.866 141 T HN 0.473 nan 8.240 nan 0.000 0.444 142 A N 1.431 124.237 122.820 -0.023 0.000 1.940 142 A HA 0.078 4.397 4.320 -0.001 0.000 0.219 142 A C 2.627 180.147 177.584 -0.107 0.000 1.176 142 A CA 1.898 53.943 52.037 0.013 0.000 0.631 142 A CB -1.363 17.776 19.000 0.232 0.000 0.814 142 A HN 0.519 nan 8.150 nan 0.000 0.446 143 G N -0.333 108.276 108.800 -0.318 0.000 2.402 143 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.216 143 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.216 143 G C 1.540 176.060 174.900 -0.633 0.000 1.162 143 G CA 0.968 45.543 45.100 -0.874 0.000 0.777 143 G HN 0.434 nan 8.290 nan 0.000 0.539 144 L N 0.234 121.162 121.223 -0.491 0.000 2.093 144 L HA 0.120 4.460 4.340 -0.001 0.000 0.208 144 L C 1.710 178.442 176.870 -0.231 0.000 1.085 144 L CA 0.049 54.672 54.840 -0.363 0.000 0.755 144 L CB -0.354 41.525 42.059 -0.300 0.000 0.904 144 L HN 0.176 nan 8.230 nan 0.000 0.435 148 E N 1.341 121.476 120.200 -0.108 0.000 2.230 148 E HA 0.007 4.357 4.350 -0.001 0.000 0.192 148 E C 1.714 178.282 176.600 -0.054 0.000 0.987 148 E CA 0.531 56.887 56.400 -0.074 0.000 0.841 148 E CB 0.294 29.954 29.700 -0.067 0.000 0.783 148 E HN 0.360 nan 8.360 nan 0.000 0.481 149 L N 0.387 121.580 121.223 -0.050 0.000 2.093 149 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 149 L C 2.169 179.022 176.870 -0.029 0.000 1.085 149 L CA 0.776 55.598 54.840 -0.030 0.000 0.755 149 L CB -0.104 41.946 42.059 -0.016 0.000 0.904 149 L HN 0.145 nan 8.230 nan 0.000 0.435 150 L N -0.389 120.811 121.223 -0.039 0.000 2.628 150 L HA 0.227 4.567 4.340 -0.001 0.000 0.229 150 L C 1.163 178.008 176.870 -0.043 0.000 1.137 150 L CA 0.114 54.931 54.840 -0.038 0.000 0.909 150 L CB -0.323 41.711 42.059 -0.042 0.000 1.137 150 L HN 0.391 nan 8.230 nan 0.000 0.470 151 G N 0.630 109.402 108.800 -0.046 0.000 2.305 151 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.287 151 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.287 151 G C 1.051 175.920 174.900 -0.051 0.000 1.036 151 G CA 0.444 45.518 45.100 -0.044 0.000 0.887 151 G HN 0.669 nan 8.290 nan 0.000 0.505 152 G N -1.201 107.559 108.800 -0.067 0.000 2.175 152 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.265 152 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.265 152 G C 0.312 175.172 174.900 -0.066 0.000 0.979 152 G CA 1.633 46.688 45.100 -0.075 0.000 0.663 152 G HN 2.018 nan 8.290 nan 0.000 0.533 153 K N -1.453 118.913 120.400 -0.056 0.000 2.532 153 K HA 0.777 5.097 4.320 -0.001 0.000 0.265 153 K C -0.074 176.499 176.600 -0.045 0.000 0.948 153 K CA -0.556 55.703 56.287 -0.048 0.000 0.842 153 K CB 2.193 34.670 32.500 -0.038 0.000 1.392 153 K HN 1.677 nan 8.250 nan 0.000 0.436 154 G N 1.181 109.954 108.800 -0.044 0.000 2.359 154 G HA2 0.083 4.042 3.960 -0.001 0.000 0.314 154 G HA3 0.083 4.042 3.960 -0.001 0.000 0.314 154 G C -1.934 172.936 174.900 -0.051 0.000 1.364 154 G CA -1.167 43.906 45.100 -0.045 0.000 0.978 154 G HN 0.444 nan 8.290 nan 0.000 0.615 155 K N -0.144 120.216 120.400 -0.066 0.000 2.185 155 K HA 0.670 4.990 4.320 -0.001 0.000 0.269 155 K C -0.511 176.021 176.600 -0.114 0.000 0.987 155 K CA -0.713 55.518 56.287 -0.093 0.000 0.865 155 K CB 2.361 34.791 32.500 -0.118 0.000 1.090 155 K HN 0.354 nan 8.250 nan 0.000 0.450 156 V N 2.900 122.762 119.914 -0.087 0.000 2.680 156 V HA 0.403 4.523 4.120 -0.001 0.000 0.309 156 V C -0.495 175.548 176.094 -0.085 0.000 1.052 156 V CA -0.965 61.301 62.300 -0.057 0.000 0.908 156 V CB 2.145 34.027 31.823 0.099 0.000 1.001 156 V HN 0.439 nan 8.190 nan 0.000 0.431 157 V N 5.022 124.884 119.914 -0.086 0.000 2.540 157 V HA 0.530 4.649 4.120 -0.001 0.000 0.302 157 V C -0.351 175.860 176.094 0.194 0.000 1.035 157 V CA -0.449 61.863 62.300 0.020 0.000 0.873 157 V CB 1.939 33.776 31.823 0.023 0.000 0.992 157 V HN 0.658 nan 8.190 nan 0.000 0.428 158 I N 3.619 124.257 120.570 0.114 0.000 2.359 158 I HA 0.622 4.791 4.170 -0.001 0.000 0.294 158 I C 0.704 176.800 176.117 -0.035 0.000 0.987 158 I CA -0.271 61.050 61.300 0.036 0.000 1.225 158 I CB 1.750 39.748 38.000 -0.002 0.000 1.366 158 I HN 0.715 nan 8.210 nan 0.000 0.466 159 G N 3.183 111.894 108.800 -0.149 0.000 2.478 159 G HA2 0.575 4.534 3.960 -0.001 0.000 0.317 159 G HA3 0.575 4.534 3.960 -0.001 0.000 0.317 159 G C -0.843 173.875 174.900 -0.302 0.000 1.259 159 G CA -0.255 44.728 45.100 -0.194 0.000 0.933 159 G HN 0.515 nan 8.290 nan 0.000 0.478 160 T N -0.046 114.337 114.554 -0.285 0.000 2.864 160 T HA 0.596 4.945 4.350 -0.001 0.000 0.299 160 T C 0.981 175.483 174.700 -0.330 0.000 1.166 160 T CA 0.328 62.169 62.100 -0.431 0.000 1.007 160 T CB 1.635 70.185 68.868 -0.531 0.000 1.219 160 T HN 0.673 nan 8.240 nan 0.000 0.506 161 G N 0.632 109.162 108.800 -0.451 0.000 3.233 161 G HA2 0.457 4.416 3.960 -0.001 0.000 0.234 161 G HA3 0.457 4.416 3.960 -0.001 0.000 0.234 161 G C 0.181 175.057 174.900 -0.039 0.000 1.137 161 G CA 0.282 45.361 45.100 -0.036 0.000 0.763 161 G HN 0.820 nan 8.290 nan 0.000 0.549 162 S N -1.154 114.389 115.700 -0.262 0.000 2.552 162 S HA 0.493 4.963 4.470 -0.001 0.000 0.272 162 S C -0.560 173.951 174.600 -0.148 0.000 1.150 162 S CA -0.638 57.499 58.200 -0.106 0.000 0.849 162 S CB 0.929 64.164 63.200 0.058 0.000 1.113 162 S HN -0.015 nan 8.310 nan 0.000 0.458 163 L N 2.692 123.873 121.223 -0.070 0.000 3.184 163 L HA 0.301 4.641 4.340 -0.001 0.000 0.283 163 L C 1.435 178.291 176.870 -0.024 0.000 1.218 163 L CA 0.160 54.965 54.840 -0.058 0.000 1.028 163 L CB 0.892 42.923 42.059 -0.047 0.000 1.400 163 L HN 0.785 nan 8.230 nan 0.000 0.591 164 T N -1.139 113.411 114.554 -0.006 0.000 2.987 164 T HA 0.349 4.699 4.350 -0.001 0.000 0.248 164 T C 0.999 175.716 174.700 0.029 0.000 0.997 164 T CA 0.608 62.715 62.100 0.011 0.000 1.013 164 T CB 0.373 69.251 68.868 0.015 0.000 1.077 164 T HN 0.199 nan 8.240 nan 0.000 0.483 168 S N 1.215 116.944 115.700 0.048 0.000 2.357 168 S HA 0.209 4.679 4.470 -0.001 0.000 0.221 168 S C 1.860 176.405 174.600 -0.091 0.000 1.031 168 S CA 0.933 59.045 58.200 -0.146 0.000 0.982 168 S CB -0.330 62.677 63.200 -0.321 0.000 0.853 168 S HN 0.331 nan 8.310 nan 0.000 0.458 169 L N 0.957 122.167 121.223 -0.023 0.000 2.083 169 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 169 L C 2.841 179.762 176.870 0.085 0.000 1.083 169 L CA 1.342 56.194 54.840 0.020 0.000 0.752 169 L CB -0.570 41.505 42.059 0.027 0.000 0.899 169 L HN 0.418 nan 8.230 nan 0.000 0.433 170 Q N -0.367 119.496 119.800 0.105 0.000 2.123 170 Q HA -0.134 4.205 4.340 -0.001 0.000 0.199 170 Q C 2.362 178.490 176.000 0.213 0.000 0.966 170 Q CA 1.040 56.967 55.803 0.206 0.000 0.845 170 Q CB 0.010 28.867 28.738 0.198 0.000 0.907 170 Q HN 0.449 nan 8.270 nan 0.000 0.439 171 R N 0.212 120.787 120.500 0.125 0.000 2.092 171 R HA -0.045 4.295 4.340 -0.001 0.000 0.231 171 R C 2.181 178.643 176.300 0.269 0.000 1.119 171 R CA 1.026 57.222 56.100 0.161 0.000 0.970 171 R CB -0.152 30.096 30.300 -0.087 0.000 0.864 171 R HN 0.248 nan 8.270 nan 0.000 0.440 172 I N 0.365 121.047 120.570 0.187 0.000 2.202 172 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 172 I C 2.532 178.802 176.117 0.256 0.000 1.091 172 I CA 1.096 62.542 61.300 0.244 0.000 1.368 172 I CB -0.172 37.890 38.000 0.103 0.000 1.058 172 I HN 0.101 nan 8.210 nan 0.000 0.410 173 Q N 1.284 121.217 119.800 0.222 0.000 2.167 173 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 173 Q C 2.042 178.199 176.000 0.262 0.000 0.970 173 Q CA 1.900 57.857 55.803 0.258 0.000 0.855 173 Q CB -0.518 28.399 28.738 0.300 0.000 0.911 173 Q HN 0.472 nan 8.270 nan 0.000 0.438 174 G N -0.801 108.055 108.800 0.093 0.000 2.403 174 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 174 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 174 G C 1.248 176.121 174.900 -0.045 0.000 1.154 174 G CA 0.487 45.393 45.100 -0.324 0.000 0.784 174 G HN 0.451 nan 8.290 nan 0.000 0.538 175 F N 1.431 121.317 119.950 -0.106 0.000 2.146 175 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 175 F C 2.674 178.362 175.800 -0.186 0.000 1.096 175 F CA 1.635 59.487 58.000 -0.247 0.000 1.275 175 F CB 0.005 38.785 39.000 -0.366 0.000 1.008 175 F HN 0.004 nan 8.300 nan 0.000 0.480 176 K N -0.020 120.450 120.400 0.117 0.000 2.026 176 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 176 K C 1.651 178.233 176.600 -0.030 0.000 1.048 176 K CA 1.744 58.061 56.287 0.051 0.000 0.929 176 K CB -0.376 32.205 32.500 0.135 0.000 0.713 176 K HN 0.225 nan 8.250 nan 0.000 0.439 177 D N 0.310 120.745 120.400 0.059 0.000 2.264 177 D HA -0.098 4.542 4.640 -0.001 0.000 0.208 177 D C 1.550 177.856 176.300 0.010 0.000 0.966 177 D CA 0.873 54.949 54.000 0.128 0.000 0.864 177 D CB 0.015 41.023 40.800 0.347 0.000 0.933 177 D HN 0.235 nan 8.370 nan 0.000 0.499 178 A N 0.564 123.199 122.820 -0.308 0.000 2.072 178 A HA 0.037 4.357 4.320 -0.001 0.000 0.216 178 A C 2.074 179.374 177.584 -0.473 0.000 1.156 178 A CA 0.348 51.978 52.037 -0.678 0.000 0.701 178 A CB -0.370 17.956 19.000 -1.124 0.000 0.816 178 A HN 0.381 nan 8.150 nan 0.000 0.458 179 I N -4.487 115.827 120.570 -0.427 0.000 4.057 179 I HA 0.257 4.426 4.170 -0.001 0.000 0.334 179 I C 1.664 177.667 176.117 -0.190 0.000 1.308 179 I CA 0.403 61.496 61.300 -0.344 0.000 1.125 179 I CB -0.002 37.736 38.000 -0.436 0.000 1.034 179 I HN 0.082 nan 8.210 nan 0.000 0.401 180 K N 2.661 122.980 120.400 -0.134 0.000 2.113 180 K HA -0.269 4.051 4.320 -0.001 0.000 0.208 180 K C 1.332 177.900 176.600 -0.053 0.000 1.047 180 K CA 2.477 58.727 56.287 -0.062 0.000 0.928 180 K CB -0.271 32.220 32.500 -0.014 0.000 0.716 180 K HN 0.727 nan 8.250 nan 0.000 0.446 181 D N -0.365 119.999 120.400 -0.061 0.000 2.324 181 D HA -0.043 4.597 4.640 -0.001 0.000 0.235 181 D C 0.439 176.704 176.300 -0.059 0.000 1.095 181 D CA -0.065 53.907 54.000 -0.046 0.000 0.871 181 D CB 0.371 41.150 40.800 -0.034 0.000 0.906 181 D HN 0.163 nan 8.370 nan 0.000 0.522 182 S N -0.738 114.916 115.700 -0.077 0.000 2.786 182 S HA 0.368 4.838 4.470 -0.001 0.000 0.302 182 S C 0.637 175.201 174.600 -0.060 0.000 1.080 182 S CA -0.842 57.313 58.200 -0.076 0.000 0.925 182 S CB 0.963 64.100 63.200 -0.106 0.000 1.325 182 S HN 0.089 nan 8.310 nan 0.000 0.576 183 E N -0.290 119.874 120.200 -0.059 0.000 2.526 183 E HA 0.370 4.719 4.350 -0.001 0.000 0.208 183 E C -0.490 176.081 176.600 -0.048 0.000 0.997 183 E CA -0.191 56.182 56.400 -0.045 0.000 0.961 183 E CB 0.125 29.802 29.700 -0.038 0.000 1.030 183 E HN 0.481 nan 8.360 nan 0.000 0.483 184 I N 2.249 122.780 120.570 -0.065 0.000 2.710 184 I HA -0.037 4.132 4.170 -0.001 0.000 0.286 184 I C 0.481 176.571 176.117 -0.045 0.000 1.181 184 I CA 0.659 61.922 61.300 -0.063 0.000 1.430 184 I CB 0.363 38.306 38.000 -0.094 0.000 1.367 184 I HN 0.046 nan 8.210 nan 0.000 0.577 185 E N 6.948 127.129 120.200 -0.033 0.000 2.176 185 E HA 0.444 4.794 4.350 -0.001 0.000 0.267 185 E C -1.049 175.541 176.600 -0.017 0.000 0.893 185 E CA -0.783 55.602 56.400 -0.024 0.000 0.761 185 E CB 1.396 31.077 29.700 -0.032 0.000 1.133 185 E HN 0.468 nan 8.360 nan 0.000 0.409 186 I N 5.656 126.232 120.570 0.010 0.000 2.312 186 I HA 0.043 4.213 4.170 -0.001 0.000 0.291 186 I C 1.248 177.349 176.117 -0.027 0.000 1.031 186 I CA -0.247 61.067 61.300 0.024 0.000 1.293 186 I CB 1.228 39.279 38.000 0.085 0.000 1.403 186 I HN 0.515 nan 8.210 nan 0.000 0.484 187 V N 1.117 120.970 119.914 -0.102 0.000 3.590 187 V HA 0.352 4.471 4.120 -0.001 0.000 0.265 187 V C 0.273 176.305 176.094 -0.103 0.000 1.239 187 V CA 0.649 62.857 62.300 -0.154 0.000 1.117 187 V CB -0.123 31.470 31.823 -0.384 0.000 0.818 187 V HN 0.675 nan 8.190 nan 0.000 0.451 188 D N -0.435 119.929 120.400 -0.060 0.000 2.706 188 D HA 0.512 5.151 4.640 -0.001 0.000 0.225 188 D C -1.442 174.874 176.300 0.027 0.000 1.241 188 D CA -0.295 53.713 54.000 0.013 0.000 0.784 188 D CB 2.641 43.479 40.800 0.064 0.000 1.521 188 D HN 0.154 nan 8.370 nan 0.000 0.461 189 I N 2.604 123.189 120.570 0.025 0.000 2.521 189 I HA 0.246 4.415 4.170 -0.001 0.000 0.277 189 I C -0.498 175.613 176.117 -0.011 0.000 1.054 189 I CA -0.453 60.848 61.300 0.002 0.000 1.117 189 I CB 1.189 39.186 38.000 -0.005 0.000 1.217 189 I HN 0.069 nan 8.210 nan 0.000 0.469 190 L N 5.188 126.402 121.223 -0.015 0.000 2.260 190 L HA 0.399 4.738 4.340 -0.001 0.000 0.289 190 L C 0.113 176.940 176.870 -0.072 0.000 1.057 190 L CA -0.364 54.460 54.840 -0.026 0.000 0.811 190 L CB 0.612 42.670 42.059 -0.003 0.000 1.184 190 L HN 0.484 nan 8.230 nan 0.000 0.429 191 N N 2.137 120.797 118.700 -0.066 0.000 2.426 191 N HA 0.105 4.845 4.740 -0.001 0.000 0.257 191 N C -0.010 175.457 175.510 -0.071 0.000 1.002 191 N CA -0.560 52.439 53.050 -0.085 0.000 0.942 191 N CB 1.259 39.704 38.487 -0.071 0.000 1.112 191 N HN 0.607 nan 8.380 nan 0.000 0.499 192 D N 1.508 121.859 120.400 -0.082 0.000 2.395 192 D HA 0.070 4.709 4.640 -0.001 0.000 0.213 192 D C -0.501 175.753 176.300 -0.077 0.000 1.110 192 D CA -0.088 53.863 54.000 -0.081 0.000 0.835 192 D CB -0.258 40.482 40.800 -0.099 0.000 0.965 192 D HN 0.612 nan 8.370 nan 0.000 0.505 193 E N 0.682 120.855 120.200 -0.046 0.000 2.403 193 E HA -0.297 4.053 4.350 -0.001 0.000 0.241 193 E C -0.790 175.802 176.600 -0.014 0.000 1.201 193 E CA 0.817 57.208 56.400 -0.014 0.000 0.721 193 E CB -1.565 28.119 29.700 -0.026 0.000 1.245 193 E HN 0.572 nan 8.360 nan 0.000 0.392 194 E N -0.635 119.565 120.200 -0.000 0.000 2.271 194 E HA -0.219 4.131 4.350 -0.001 0.000 0.223 194 E C -0.459 175.856 176.600 -0.474 0.000 1.223 194 E CA 0.816 57.180 56.400 -0.060 0.000 0.704 194 E CB -0.742 29.081 29.700 0.205 0.000 1.194 194 E HN 0.338 nan 8.360 nan 0.000 0.375 195 D N -0.754 119.327 120.400 -0.533 0.000 2.549 195 D HA 0.295 4.935 4.640 -0.001 0.000 0.251 195 D C 1.159 177.153 176.300 -0.511 0.000 1.153 195 D CA 0.252 53.968 54.000 -0.473 0.000 0.861 195 D CB 1.288 41.958 40.800 -0.215 0.000 1.207 195 D HN 0.085 nan 8.370 nan 0.000 0.543 196 G N 2.910 111.397 108.800 -0.521 0.000 2.459 196 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.217 196 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.217 196 G C 1.314 176.177 174.900 -0.062 0.000 1.183 196 G CA 1.323 46.330 45.100 -0.156 0.000 0.776 196 G HN 0.591 nan 8.290 nan 0.000 0.552 197 A N 0.607 123.392 122.820 -0.059 0.000 1.873 197 A HA 0.003 4.322 4.320 -0.001 0.000 0.215 197 A C 2.351 179.903 177.584 -0.052 0.000 1.186 197 A CA 2.177 54.193 52.037 -0.036 0.000 0.616 197 A CB -0.444 18.541 19.000 -0.026 0.000 0.823 197 A HN 0.321 nan 8.150 nan 0.000 0.442 198 R N 0.405 120.859 120.500 -0.077 0.000 2.105 198 R HA -0.079 4.261 4.340 -0.001 0.000 0.239 198 R C 2.055 178.309 176.300 -0.078 0.000 1.135 198 R CA 1.989 58.045 56.100 -0.074 0.000 0.967 198 R CB -0.916 29.331 30.300 -0.088 0.000 0.861 198 R HN 0.404 nan 8.270 nan 0.000 0.442 199 A N -0.464 122.298 122.820 -0.096 0.000 1.933 199 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 199 A C 2.282 179.812 177.584 -0.091 0.000 1.175 199 A CA 1.718 53.701 52.037 -0.089 0.000 0.628 199 A CB -0.522 18.442 19.000 -0.059 0.000 0.814 199 A HN 0.189 nan 8.150 nan 0.000 0.444 200 V N 0.648 120.522 119.914 -0.066 0.000 2.379 200 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 200 V C 2.935 178.997 176.094 -0.053 0.000 1.044 200 V CA 2.204 64.466 62.300 -0.063 0.000 1.036 200 V CB -0.816 30.990 31.823 -0.029 0.000 0.664 200 V HN 0.795 nan 8.190 nan 0.000 0.453 201 S N -0.204 115.473 115.700 -0.038 0.000 2.428 201 S HA -0.040 4.430 4.470 -0.001 0.000 0.230 201 S C 1.943 176.532 174.600 -0.017 0.000 1.014 201 S CA 1.080 59.267 58.200 -0.022 0.000 0.957 201 S CB -0.460 62.728 63.200 -0.018 0.000 0.784 201 S HN 0.504 nan 8.310 nan 0.000 0.499 202 L N 0.982 122.186 121.223 -0.032 0.000 2.072 202 L HA 0.096 4.436 4.340 -0.001 0.000 0.205 202 L C 3.175 180.049 176.870 0.006 0.000 1.079 202 L CA 1.118 55.948 54.840 -0.015 0.000 0.752 202 L CB -0.715 41.324 42.059 -0.034 0.000 0.906 202 L HN 0.475 nan 8.230 nan 0.000 0.436 203 A N -0.536 122.247 122.820 -0.062 0.000 1.969 203 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 203 A C 2.224 179.861 177.584 0.088 0.000 1.169 203 A CA 1.491 53.471 52.037 -0.094 0.000 0.635 203 A CB -0.359 18.367 19.000 -0.457 0.000 0.810 203 A HN 0.432 nan 8.150 nan 0.000 0.445 204 E N -0.141 120.079 120.200 0.034 0.000 2.047 204 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 204 E C 2.166 178.813 176.600 0.079 0.000 0.987 204 E CA 0.901 57.338 56.400 0.061 0.000 0.799 204 E CB -0.212 29.502 29.700 0.023 0.000 0.752 204 E HN 0.536 nan 8.360 nan 0.000 0.449 205 A N 0.930 123.785 122.820 0.058 0.000 1.972 205 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 205 A C 2.275 179.904 177.584 0.074 0.000 1.169 205 A CA 1.611 53.676 52.037 0.047 0.000 0.635 205 A CB -0.512 18.505 19.000 0.029 0.000 0.810 205 A HN 0.383 nan 8.150 nan 0.000 0.446 206 A N -0.639 122.272 122.820 0.151 0.000 1.968 206 A HA 0.077 4.397 4.320 -0.001 0.000 0.217 206 A C 2.132 179.865 177.584 0.248 0.000 1.169 206 A CA 1.246 53.433 52.037 0.249 0.000 0.638 206 A CB -0.447 18.767 19.000 0.358 0.000 0.812 206 A HN 0.512 nan 8.150 nan 0.000 0.446 207 L N -0.389 120.971 121.223 0.228 0.000 2.109 207 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 207 L C 1.969 178.883 176.870 0.074 0.000 1.086 207 L CA 1.113 56.044 54.840 0.152 0.000 0.760 207 L CB -0.296 41.874 42.059 0.186 0.000 0.910 207 L HN 0.365 nan 8.230 nan 0.000 0.437 208 N N 0.177 118.906 118.700 0.049 0.000 2.216 208 N HA -0.094 4.646 4.740 -0.001 0.000 0.183 208 N C 1.712 177.190 175.510 -0.054 0.000 1.017 208 N CA 1.317 54.368 53.050 0.003 0.000 0.861 208 N CB -0.118 38.371 38.487 0.002 0.000 0.986 208 N HN 0.370 nan 8.380 nan 0.000 0.428 209 A N 0.342 123.093 122.820 -0.115 0.000 2.067 209 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 209 A C 0.283 177.549 177.584 -0.531 0.000 1.156 209 A CA 0.863 52.707 52.037 -0.322 0.000 0.683 209 A CB -0.132 18.621 19.000 -0.412 0.000 0.808 209 A HN 0.291 nan 8.150 nan 0.000 0.455 210 H N -0.853 118.212 119.070 -0.008 0.000 2.379 210 H HA 0.186 4.742 4.556 -0.000 0.000 0.229 210 H C -2.235 173.069 175.328 -0.040 0.000 1.423 210 H CA -1.445 54.585 56.048 -0.030 0.000 1.375 210 H CB 0.441 30.172 29.762 -0.052 0.000 1.592 210 H HN 0.332 nan 8.280 nan 0.000 0.507 211 P HA -0.103 nan 4.420 nan 0.000 0.231 211 P C 0.554 177.863 177.300 0.014 0.000 1.158 211 P CA 0.930 64.042 63.100 0.021 0.000 0.763 211 P CB 0.289 31.994 31.700 0.007 0.000 0.805 212 D N -1.126 119.289 120.400 0.024 0.000 2.463 212 D HA 0.066 4.705 4.640 -0.001 0.000 0.224 212 D C 0.412 176.696 176.300 -0.026 0.000 1.174 212 D CA -0.772 53.230 54.000 0.002 0.000 0.829 212 D CB -0.536 40.270 40.800 0.010 0.000 0.993 212 D HN 0.068 nan 8.370 nan 0.000 0.497 213 L N 1.165 122.359 121.223 -0.049 0.000 2.453 213 L HA 0.132 4.471 4.340 -0.001 0.000 0.272 213 L C 0.759 177.546 176.870 -0.139 0.000 1.182 213 L CA 0.652 55.408 54.840 -0.140 0.000 0.858 213 L CB 0.817 42.725 42.059 -0.251 0.000 1.120 213 L HN -0.134 nan 8.230 nan 0.000 0.474 214 D N 3.529 123.843 120.400 -0.142 0.000 2.380 214 D HA 0.324 4.963 4.640 -0.001 0.000 0.212 214 D C -0.065 176.174 176.300 -0.101 0.000 1.021 214 D CA 0.881 54.823 54.000 -0.097 0.000 0.884 214 D CB 0.757 41.518 40.800 -0.066 0.000 1.001 214 D HN 0.573 nan 8.370 nan 0.000 0.506 215 A N -0.063 122.660 122.820 -0.161 0.000 2.597 215 A HA 0.524 4.844 4.320 -0.001 0.000 0.292 215 A C -1.927 175.563 177.584 -0.157 0.000 1.057 215 A CA -0.639 51.337 52.037 -0.101 0.000 0.674 215 A CB 0.767 19.777 19.000 0.017 0.000 1.278 215 A HN -0.072 nan 8.150 nan 0.000 0.416 216 F N 0.206 120.185 119.950 0.048 0.000 2.522 216 F HA 0.764 5.291 4.527 -0.001 0.000 0.324 216 F C -0.521 175.340 175.800 0.102 0.000 1.077 216 F CA -0.814 57.211 58.000 0.041 0.000 0.944 216 F CB 2.101 41.103 39.000 0.005 0.000 1.175 216 F HN 0.490 nan 8.300 nan 0.000 0.468 217 F N 1.952 121.957 119.950 0.092 0.000 2.499 217 F HA 0.697 5.224 4.527 -0.000 0.000 0.333 217 F C -0.210 175.527 175.800 -0.105 0.000 1.138 217 F CA -1.546 56.379 58.000 -0.125 0.000 0.945 217 F CB 1.199 39.843 39.000 -0.593 0.000 1.181 217 F HN 0.450 nan 8.300 nan 0.000 0.435 218 G N 5.124 113.733 108.800 -0.317 0.000 2.404 218 G HA2 0.457 4.417 3.960 -0.001 0.000 0.316 218 G HA3 0.457 4.417 3.960 -0.001 0.000 0.316 218 G C 0.337 174.886 174.900 -0.586 0.000 1.074 218 G CA -0.501 44.367 45.100 -0.388 0.000 0.989 218 G HN 0.625 nan 8.290 nan 0.000 0.430 219 V N 2.902 122.342 119.914 -0.790 0.000 2.453 219 V HA -0.019 4.101 4.120 -0.001 0.000 0.247 219 V C 0.691 176.517 176.094 -0.446 0.000 1.048 219 V CA 1.015 62.814 62.300 -0.835 0.000 1.049 219 V CB -0.704 30.613 31.823 -0.843 0.000 0.672 219 V HN 0.533 nan 8.190 nan 0.000 0.457 220 Y N -1.214 118.855 120.300 -0.386 0.000 2.602 220 Y HA 0.681 5.230 4.550 -0.001 0.000 0.330 220 Y C 1.271 177.010 175.900 -0.268 0.000 1.114 220 Y CA -1.657 56.252 58.100 -0.318 0.000 1.182 220 Y CB 1.022 39.368 38.460 -0.189 0.000 1.305 220 Y HN -0.083 nan 8.280 nan 0.000 0.502 221 A N 0.545 123.177 122.820 -0.315 0.000 2.024 221 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 221 A C 1.703 179.134 177.584 -0.256 0.000 1.164 221 A CA 1.650 53.410 52.037 -0.463 0.000 0.643 221 A CB -1.013 17.332 19.000 -1.091 0.000 0.806 221 A HN 0.842 nan 8.150 nan 0.000 0.451 222 Y N 0.016 120.273 120.300 -0.072 0.000 2.220 222 Y HA -0.171 4.379 4.550 -0.001 0.000 0.291 222 Y C 2.406 178.319 175.900 0.022 0.000 1.129 222 Y CA 1.609 59.771 58.100 0.104 0.000 1.161 222 Y CB -0.394 38.139 38.460 0.122 0.000 0.997 222 Y HN 0.432 nan 8.280 nan 0.000 0.522 223 N N -0.282 118.490 118.700 0.121 0.000 2.025 223 N HA -0.193 4.547 4.740 -0.001 0.000 0.194 223 N C 2.178 177.642 175.510 -0.077 0.000 1.044 223 N CA 1.428 54.457 53.050 -0.035 0.000 0.851 223 N CB -0.813 37.598 38.487 -0.127 0.000 1.036 223 N HN 0.365 nan 8.380 nan 0.000 0.422 224 G N 1.617 110.393 108.800 -0.040 0.000 2.513 224 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.219 224 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.219 224 G C -0.696 174.173 174.900 -0.051 0.000 1.160 224 G CA 0.949 46.031 45.100 -0.029 0.000 0.767 224 G HN 0.375 nan 8.290 nan 0.000 0.571 225 P HA 0.143 nan 4.420 nan 0.000 0.227 225 P C 1.780 179.031 177.300 -0.082 0.000 1.161 225 P CA 1.425 64.543 63.100 0.030 0.000 0.788 225 P CB 0.185 32.033 31.700 0.248 0.000 0.822 226 A N 0.602 123.387 122.820 -0.059 0.000 1.897 226 A HA -0.148 4.171 4.320 -0.001 0.000 0.215 226 A C 2.348 179.796 177.584 -0.227 0.000 1.181 226 A CA 1.190 53.170 52.037 -0.095 0.000 0.620 226 A CB -1.186 17.772 19.000 -0.070 0.000 0.821 226 A HN 0.144 nan 8.150 nan 0.000 0.443 227 Q N -0.478 119.129 119.800 -0.322 0.000 2.119 227 Q HA -0.011 4.329 4.340 -0.001 0.000 0.201 227 Q C 2.332 178.158 176.000 -0.291 0.000 0.972 227 Q CA 1.227 56.746 55.803 -0.474 0.000 0.847 227 Q CB -0.354 28.028 28.738 -0.593 0.000 0.903 227 Q HN 0.663 nan 8.270 nan 0.000 0.433 228 A N 0.871 123.470 122.820 -0.368 0.000 1.930 228 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 228 A C 2.041 179.284 177.584 -0.569 0.000 1.175 228 A CA 1.045 52.741 52.037 -0.567 0.000 0.627 228 A CB -0.517 17.806 19.000 -1.128 0.000 0.815 228 A HN 0.361 nan 8.150 nan 0.000 0.443 229 L N -0.142 120.803 121.223 -0.464 0.000 2.056 229 L HA -0.084 4.256 4.340 -0.001 0.000 0.207 229 L C 2.293 179.113 176.870 -0.084 0.000 1.078 229 L CA 1.901 56.635 54.840 -0.177 0.000 0.749 229 L CB -0.472 41.560 42.059 -0.044 0.000 0.901 229 L HN 0.127 nan 8.230 nan 0.000 0.433 230 V N -1.187 118.669 119.914 -0.096 0.000 2.358 230 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 230 V C 2.497 178.607 176.094 0.026 0.000 1.047 230 V CA 1.548 63.833 62.300 -0.025 0.000 1.035 230 V CB -0.389 31.414 31.823 -0.035 0.000 0.658 230 V HN 0.334 nan 8.190 nan 0.000 0.452 231 V N -0.108 119.823 119.914 0.029 0.000 2.490 231 V HA -0.268 3.852 4.120 -0.001 0.000 0.250 231 V C 2.383 178.497 176.094 0.034 0.000 1.061 231 V CA 2.196 64.537 62.300 0.069 0.000 1.064 231 V CB -0.612 31.259 31.823 0.080 0.000 0.670 231 V HN 0.538 nan 8.190 nan 0.000 0.461 232 K N 0.030 120.434 120.400 0.006 0.000 2.116 232 K HA -0.091 4.228 4.320 -0.001 0.000 0.203 232 K C 1.851 178.476 176.600 0.042 0.000 1.052 232 K CA 0.987 57.295 56.287 0.035 0.000 0.952 232 K CB -0.060 32.476 32.500 0.060 0.000 0.729 232 K HN 0.374 nan 8.250 nan 0.000 0.446 233 N N 0.395 119.116 118.700 0.034 0.000 2.520 233 N HA -0.085 4.654 4.740 -0.001 0.000 0.185 233 N C 0.660 176.192 175.510 0.035 0.000 1.068 233 N CA 0.898 53.969 53.050 0.036 0.000 0.911 233 N CB 0.321 38.825 38.487 0.030 0.000 0.961 233 N HN 0.223 nan 8.380 nan 0.000 0.446 234 A N -0.789 122.054 122.820 0.039 0.000 2.470 234 A HA 0.490 4.809 4.320 -0.001 0.000 0.251 234 A C 1.164 178.769 177.584 0.035 0.000 1.245 234 A CA 0.222 52.282 52.037 0.038 0.000 0.932 234 A CB -0.178 18.850 19.000 0.048 0.000 1.037 234 A HN 0.127 nan 8.150 nan 0.000 0.522 235 G N 0.610 109.432 108.800 0.036 0.000 2.366 235 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.299 235 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.299 235 G C 0.346 175.265 174.900 0.032 0.000 1.020 235 G CA 0.926 46.046 45.100 0.033 0.000 1.026 235 G HN 0.545 nan 8.290 nan 0.000 0.512 236 K N -0.552 119.870 120.400 0.036 0.000 2.618 236 K HA 0.341 4.660 4.320 -0.001 0.000 0.207 236 K C 0.924 177.545 176.600 0.035 0.000 1.058 236 K CA -0.519 55.788 56.287 0.033 0.000 1.086 236 K CB 1.220 33.741 32.500 0.034 0.000 0.827 236 K HN 0.262 nan 8.250 nan 0.000 0.481 237 V N 1.051 120.988 119.914 0.038 0.000 2.694 237 V HA -0.017 4.103 4.120 -0.001 0.000 0.306 237 V C 1.595 177.710 176.094 0.035 0.000 1.054 237 V CA 1.461 63.786 62.300 0.042 0.000 1.161 237 V CB 0.377 32.229 31.823 0.049 0.000 0.916 237 V HN 0.829 nan 8.190 nan 0.000 0.490 238 G N 3.829 112.651 108.800 0.036 0.000 2.328 238 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.256 238 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.256 238 G C 1.103 176.015 174.900 0.020 0.000 1.014 238 G CA 0.822 45.938 45.100 0.028 0.000 0.620 238 G HN 0.657 nan 8.290 nan 0.000 0.530 239 K N -0.461 119.950 120.400 0.019 0.000 2.098 239 K HA 0.318 4.638 4.320 -0.001 0.000 0.203 239 K C 0.683 177.284 176.600 0.001 0.000 1.051 239 K CA 1.119 57.411 56.287 0.009 0.000 0.957 239 K CB 0.264 32.769 32.500 0.009 0.000 0.738 239 K HN 0.264 nan 8.250 nan 0.000 0.447 240 V N 3.072 122.992 119.914 0.009 0.000 2.313 240 V HA 0.154 4.274 4.120 -0.001 0.000 0.278 240 V C -0.406 175.706 176.094 0.031 0.000 1.017 240 V CA -0.836 61.461 62.300 -0.006 0.000 0.823 240 V CB 1.105 32.922 31.823 -0.010 0.000 1.010 240 V HN 0.084 nan 8.190 nan 0.000 0.443 241 K N 3.994 124.408 120.400 0.024 0.000 2.336 241 K HA 0.515 4.834 4.320 -0.001 0.000 0.262 241 K C -0.497 176.165 176.600 0.104 0.000 0.992 241 K CA 0.277 56.596 56.287 0.053 0.000 0.927 241 K CB 0.427 32.952 32.500 0.040 0.000 0.956 241 K HN 0.576 nan 8.250 nan 0.000 0.495 242 I N 1.287 121.924 120.570 0.113 0.000 2.548 242 I HA 0.209 4.378 4.170 -0.001 0.000 0.287 242 I C -1.317 174.885 176.117 0.141 0.000 1.103 242 I CA -0.959 60.431 61.300 0.151 0.000 1.049 242 I CB 2.016 40.086 38.000 0.117 0.000 1.232 242 I HN 0.065 nan 8.210 nan 0.000 0.429 243 V N 5.558 125.598 119.914 0.209 0.000 2.444 243 V HA 0.563 4.682 4.120 -0.001 0.000 0.294 243 V C -0.030 176.258 176.094 0.324 0.000 1.022 243 V CA -0.416 62.022 62.300 0.231 0.000 0.850 243 V CB 1.580 33.558 31.823 0.259 0.000 0.992 243 V HN 1.025 nan 8.190 nan 0.000 0.426 244 C N 3.104 122.528 119.300 0.205 0.000 3.295 244 C HA 0.853 5.313 4.460 -0.001 0.000 0.370 244 C C -0.855 174.237 174.990 0.170 0.000 1.974 244 C CA -0.902 58.235 59.018 0.199 0.000 1.282 244 C CB 1.444 29.238 27.740 0.090 0.000 2.380 244 C HN 0.499 nan 8.230 nan 0.000 0.443 245 F N 1.099 121.023 119.950 -0.043 0.000 2.557 245 F HA 0.622 5.149 4.527 0.000 0.000 0.336 245 F C 0.395 176.152 175.800 -0.072 0.000 1.058 245 F CA 0.585 58.559 58.000 -0.043 0.000 0.988 245 F CB 0.679 39.635 39.000 -0.072 0.000 1.275 245 F HN 0.846 nan 8.300 nan 0.000 0.488 246 D N -0.611 119.843 120.400 0.090 0.000 10.957 246 D HA -0.163 4.476 4.640 -0.001 0.000 0.361 246 D C -0.181 176.133 176.300 0.023 0.000 3.111 246 D CA 1.081 55.113 54.000 0.053 0.000 2.605 246 D CB -0.499 40.300 40.800 -0.001 0.000 1.159 246 D HN 0.676 nan 8.370 nan 0.000 0.941 247 T N -3.144 111.446 114.554 0.061 0.000 3.533 247 T HA 0.385 4.734 4.350 -0.001 0.000 0.275 247 T C 0.503 175.267 174.700 0.107 0.000 1.000 247 T CA 0.029 62.157 62.100 0.047 0.000 1.015 247 T CB -0.063 68.816 68.868 0.018 0.000 1.153 247 T HN 0.562 nan 8.240 nan 0.000 0.504 248 T N -0.017 114.607 114.554 0.117 0.000 2.802 248 T HA 0.268 4.618 4.350 -0.001 0.000 0.305 248 T C -1.527 173.224 174.700 0.085 0.000 1.053 248 T CA -1.091 61.084 62.100 0.125 0.000 1.058 248 T CB 0.508 69.495 68.868 0.199 0.000 0.988 248 T HN -0.111 nan 8.240 nan 0.000 0.539 249 P HA -0.225 nan 4.420 nan 0.000 0.217 249 P C 1.456 178.757 177.300 0.001 0.000 1.162 249 P CA 1.670 64.784 63.100 0.022 0.000 0.901 249 P CB -0.081 31.620 31.700 0.003 0.000 0.793 250 D N -0.284 120.122 120.400 0.010 0.000 2.104 250 D HA -0.183 4.456 4.640 -0.001 0.000 0.194 250 D C 1.975 178.300 176.300 0.042 0.000 0.994 250 D CA 1.428 55.422 54.000 -0.010 0.000 0.830 250 D CB -1.343 39.498 40.800 0.069 0.000 0.959 250 D HN 0.208 nan 8.370 nan 0.000 0.452 251 I N -0.277 120.368 120.570 0.125 0.000 2.163 251 I HA -0.255 3.915 4.170 -0.001 0.000 0.243 251 I C 2.433 178.614 176.117 0.106 0.000 1.085 251 I CA 0.686 62.084 61.300 0.163 0.000 1.347 251 I CB -0.243 37.824 38.000 0.112 0.000 1.044 251 I HN -0.013 nan 8.210 nan 0.000 0.408 252 L N 0.472 121.727 121.223 0.053 0.000 2.191 252 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 252 L C 2.464 179.339 176.870 0.008 0.000 1.103 252 L CA 1.637 56.496 54.840 0.032 0.000 0.769 252 L CB -0.902 41.185 42.059 0.048 0.000 0.908 252 L HN 0.266 nan 8.230 nan 0.000 0.438 253 Q N -1.099 118.670 119.800 -0.051 0.000 2.020 253 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 253 Q C 2.137 178.064 176.000 -0.123 0.000 0.982 253 Q CA 1.968 57.685 55.803 -0.144 0.000 0.838 253 Q CB -0.527 28.033 28.738 -0.296 0.000 0.899 253 Q HN 0.516 nan 8.270 nan 0.000 0.423 254 Y N -0.710 119.603 120.300 0.021 0.000 2.403 254 Y HA -0.097 4.452 4.550 -0.001 0.000 0.291 254 Y C 2.176 178.087 175.900 0.018 0.000 1.143 254 Y CA 0.829 58.942 58.100 0.022 0.000 1.257 254 Y CB -0.248 38.227 38.460 0.025 0.000 0.984 254 Y HN -0.009 nan 8.280 nan 0.000 0.550 255 V N -0.115 119.886 119.914 0.145 0.000 2.453 255 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 255 V C 2.350 178.478 176.094 0.057 0.000 1.048 255 V CA 1.808 64.158 62.300 0.082 0.000 1.049 255 V CB -0.376 31.470 31.823 0.039 0.000 0.672 255 V HN 0.287 nan 8.190 nan 0.000 0.457 256 K N 0.382 120.807 120.400 0.042 0.000 2.103 256 K HA -0.147 4.173 4.320 -0.001 0.000 0.204 256 K C 1.894 178.515 176.600 0.035 0.000 1.052 256 K CA 1.415 57.718 56.287 0.027 0.000 0.945 256 K CB -0.035 32.471 32.500 0.009 0.000 0.722 256 K HN 0.523 nan 8.250 nan 0.000 0.443 257 E N -0.729 119.501 120.200 0.050 0.000 2.482 257 E HA -0.003 4.346 4.350 -0.001 0.000 0.196 257 E C 0.642 177.288 176.600 0.078 0.000 1.047 257 E CA 0.425 56.864 56.400 0.065 0.000 0.869 257 E CB 0.195 29.950 29.700 0.092 0.000 0.836 257 E HN 0.602 nan 8.360 nan 0.000 0.520 258 G N 0.837 109.683 108.800 0.077 0.000 2.143 258 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.248 258 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.248 258 G C 0.926 175.873 174.900 0.079 0.000 0.991 258 G CA 0.404 45.544 45.100 0.066 0.000 0.689 258 G HN 0.260 nan 8.290 nan 0.000 0.522 259 V N -0.211 119.773 119.914 0.116 0.000 2.788 259 V HA 0.260 4.380 4.120 -0.001 0.000 0.251 259 V C 1.439 177.573 176.094 0.068 0.000 1.068 259 V CA 1.483 63.841 62.300 0.096 0.000 1.090 259 V CB 0.011 31.909 31.823 0.125 0.000 0.710 259 V HN 0.493 nan 8.190 nan 0.000 0.467 260 I N 0.046 120.668 120.570 0.087 0.000 2.389 260 I HA 0.260 4.429 4.170 -0.001 0.000 0.288 260 I C 0.580 176.730 176.117 0.056 0.000 0.999 260 I CA -0.420 60.922 61.300 0.070 0.000 1.129 260 I CB 2.088 40.136 38.000 0.081 0.000 1.288 260 I HN 0.010 nan 8.210 nan 0.000 0.444 261 Q N 4.255 124.084 119.800 0.048 0.000 2.311 261 Q HA 0.307 4.647 4.340 -0.001 0.000 0.203 261 Q C 0.095 176.104 176.000 0.015 0.000 0.954 261 Q CA 0.417 56.239 55.803 0.031 0.000 0.885 261 Q CB 0.390 29.146 28.738 0.029 0.000 0.963 261 Q HN 0.739 nan 8.270 nan 0.000 0.471 262 A N -1.399 121.431 122.820 0.017 0.000 2.594 262 A HA 0.654 4.974 4.320 -0.001 0.000 0.296 262 A C -0.778 176.795 177.584 -0.018 0.000 1.056 262 A CA -0.391 51.638 52.037 -0.013 0.000 0.693 262 A CB 1.451 20.440 19.000 -0.018 0.000 1.278 262 A HN -0.073 nan 8.150 nan 0.000 0.408 266 Q N 0.107 119.988 119.800 0.133 0.000 2.364 266 Q HA 0.640 4.979 4.340 -0.001 0.000 0.204 266 Q C -0.237 175.849 176.000 0.144 0.000 1.002 266 Q CA -1.071 54.831 55.803 0.166 0.000 1.012 266 Q CB 1.356 30.242 28.738 0.246 0.000 1.188 266 Q HN 0.303 nan 8.270 nan 0.000 0.522 267 R N 1.418 121.986 120.500 0.112 0.000 2.835 267 R HA 0.210 4.549 4.340 -0.001 0.000 0.290 267 R C -1.992 174.320 176.300 0.021 0.000 1.410 267 R CA -1.489 54.654 56.100 0.073 0.000 1.590 267 R CB 0.286 30.628 30.300 0.071 0.000 1.288 267 R HN 0.553 nan 8.270 nan 0.000 0.637 268 P HA -0.227 nan 4.420 nan 0.000 0.215 268 P C 0.857 178.080 177.300 -0.130 0.000 1.157 268 P CA 0.926 63.844 63.100 -0.303 0.000 0.874 268 P CB 0.047 31.207 31.700 -0.900 0.000 0.790 273 Y N 1.685 121.842 120.300 -0.238 0.000 2.145 273 Y HA 0.061 4.611 4.550 -0.000 0.000 0.286 273 Y C 2.657 178.499 175.900 -0.097 0.000 1.145 273 Y CA 1.980 59.946 58.100 -0.223 0.000 1.148 273 Y CB -0.027 38.252 38.460 -0.301 0.000 0.981 273 Y HN 0.154 nan 8.280 nan 0.000 0.507 274 L N -1.427 119.905 121.223 0.181 0.000 2.201 274 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 274 L C 2.456 179.368 176.870 0.070 0.000 1.105 274 L CA 1.032 55.950 54.840 0.130 0.000 0.775 274 L CB -0.574 41.539 42.059 0.089 0.000 0.913 274 L HN 0.109 nan 8.230 nan 0.000 0.440 275 S N -0.373 115.357 115.700 0.049 0.000 2.368 275 S HA -0.124 4.346 4.470 -0.001 0.000 0.224 275 S C 2.035 176.657 174.600 0.037 0.000 1.029 275 S CA 1.043 59.273 58.200 0.049 0.000 0.988 275 S CB -0.044 63.195 63.200 0.064 0.000 0.838 275 S HN 0.161 nan 8.310 nan 0.000 0.462 276 V N 1.433 121.343 119.914 -0.007 0.000 2.358 276 V HA -0.149 3.970 4.120 -0.001 0.000 0.246 276 V C 2.493 178.590 176.094 0.004 0.000 1.047 276 V CA 1.997 64.276 62.300 -0.035 0.000 1.035 276 V CB -1.294 30.442 31.823 -0.145 0.000 0.658 276 V HN 0.480 nan 8.190 nan 0.000 0.452 277 T N 0.181 114.728 114.554 -0.010 0.000 2.708 277 T HA -0.176 4.174 4.350 -0.001 0.000 0.266 277 T C 1.972 176.746 174.700 0.122 0.000 1.037 277 T CA 1.757 63.891 62.100 0.056 0.000 1.146 277 T CB -0.270 68.650 68.868 0.086 0.000 0.865 277 T HN 0.268 nan 8.240 nan 0.000 0.435 278 V N 1.491 121.456 119.914 0.086 0.000 2.295 278 V HA -0.127 3.992 4.120 -0.001 0.000 0.246 278 V C 2.490 178.621 176.094 0.061 0.000 1.049 278 V CA 1.526 63.867 62.300 0.068 0.000 1.024 278 V CB -0.688 31.171 31.823 0.060 0.000 0.648 278 V HN 0.432 nan 8.190 nan 0.000 0.447 279 L N -1.370 119.897 121.223 0.073 0.000 2.056 279 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 279 L C 2.500 179.399 176.870 0.048 0.000 1.078 279 L CA 1.977 56.852 54.840 0.059 0.000 0.749 279 L CB -0.763 41.330 42.059 0.057 0.000 0.901 279 L HN 0.408 nan 8.230 nan 0.000 0.433 280 Y N 0.991 121.274 120.300 -0.028 0.000 2.128 280 Y HA -0.184 4.366 4.550 -0.001 0.000 0.284 280 Y C 1.469 177.351 175.900 -0.030 0.000 1.154 280 Y CA 0.900 58.979 58.100 -0.035 0.000 1.149 280 Y CB -0.226 38.208 38.460 -0.044 0.000 0.976 280 Y HN -0.066 nan 8.280 nan 0.000 0.505 284 K N 1.968 122.178 120.400 -0.317 0.000 2.001 284 K HA 0.083 4.402 4.320 -0.001 0.000 0.208 284 K C 1.969 178.471 176.600 -0.162 0.000 1.048 284 K CA 1.398 57.520 56.287 -0.275 0.000 0.932 284 K CB -0.195 32.064 32.500 -0.402 0.000 0.715 284 K HN 0.526 nan 8.250 nan 0.000 0.437 285 I N -3.362 117.122 120.570 -0.144 0.000 4.018 285 I HA 0.330 4.499 4.170 -0.001 0.000 0.337 285 I C 0.381 176.438 176.117 -0.100 0.000 1.327 285 I CA -0.051 61.190 61.300 -0.099 0.000 1.100 285 I CB 0.444 38.399 38.000 -0.075 0.000 1.025 285 I HN 0.099 nan 8.210 nan 0.000 0.396 286 G N 1.015 109.744 108.800 -0.118 0.000 2.692 286 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.686 286 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.686 286 G C -0.001 174.800 174.900 -0.164 0.000 1.243 286 G CA -0.453 44.573 45.100 -0.124 0.000 0.782 286 G HN -0.029 nan 8.290 nan 0.000 0.625 287 V N 1.486 121.270 119.914 -0.216 0.000 2.233 287 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 287 V C 3.008 178.904 176.094 -0.330 0.000 1.050 287 V CA 2.812 64.899 62.300 -0.356 0.000 1.010 287 V CB -0.669 30.809 31.823 -0.574 0.000 0.637 287 V HN 0.782 nan 8.190 nan 0.000 0.444 288 Q N 0.313 119.962 119.800 -0.252 0.000 2.045 288 Q HA -0.199 4.141 4.340 -0.001 0.000 0.206 288 Q C 2.157 178.058 176.000 -0.165 0.000 0.991 288 Q CA 1.729 57.414 55.803 -0.197 0.000 0.851 288 Q CB -0.985 27.682 28.738 -0.117 0.000 0.911 288 Q HN 0.649 nan 8.270 nan 0.000 0.418 289 N N -0.016 118.608 118.700 -0.126 0.000 2.149 289 N HA -0.107 4.633 4.740 -0.001 0.000 0.188 289 N C 1.772 177.218 175.510 -0.107 0.000 1.019 289 N CA 1.629 54.623 53.050 -0.093 0.000 0.857 289 N CB -0.444 38.000 38.487 -0.072 0.000 0.997 289 N HN 0.287 nan 8.380 nan 0.000 0.426 290 T N 2.160 116.629 114.554 -0.141 0.000 2.777 290 T HA 0.008 4.358 4.350 -0.001 0.000 0.266 290 T C 1.352 175.945 174.700 -0.178 0.000 1.040 290 T CA 0.443 62.463 62.100 -0.134 0.000 1.141 290 T CB -0.084 68.700 68.868 -0.140 0.000 0.868 290 T HN 0.081 nan 8.240 nan 0.000 0.444 295 P HA 0.221 nan 4.420 nan 0.000 0.267 295 P C -1.266 176.112 177.300 0.130 0.000 1.209 295 P CA -0.014 63.162 63.100 0.127 0.000 0.763 295 P CB 0.387 32.148 31.700 0.100 0.000 0.816 296 K N 1.732 122.164 120.400 0.054 0.000 2.130 296 K HA 0.591 4.910 4.320 -0.001 0.000 0.268 296 K C -0.157 176.393 176.600 -0.084 0.000 0.983 296 K CA -0.930 55.297 56.287 -0.100 0.000 0.893 296 K CB 1.393 33.827 32.500 -0.110 0.000 1.066 296 K HN 0.254 nan 8.250 nan 0.000 0.450 297 V N -1.477 118.353 119.914 -0.139 0.000 3.102 297 V HA 0.578 4.697 4.120 -0.001 0.000 0.312 297 V C -1.093 174.940 176.094 -0.103 0.000 1.135 297 V CA -1.125 61.129 62.300 -0.076 0.000 1.022 297 V CB 1.916 33.722 31.823 -0.028 0.000 1.056 297 V HN 0.682 nan 8.190 nan 0.000 0.436 298 K N 1.158 121.520 120.400 -0.063 0.000 2.358 298 K HA 0.812 5.132 4.320 -0.001 0.000 0.260 298 K C -1.719 174.855 176.600 -0.043 0.000 0.956 298 K CA -0.538 55.713 56.287 -0.059 0.000 0.834 298 K CB 2.018 34.491 32.500 -0.045 0.000 1.102 298 K HN 0.728 nan 8.250 nan 0.000 0.431 299 V N 4.048 123.938 119.914 -0.041 0.000 2.531 299 V HA 0.180 4.299 4.120 -0.001 0.000 0.301 299 V C -0.594 175.484 176.094 -0.027 0.000 1.034 299 V CA -0.781 61.500 62.300 -0.033 0.000 0.865 299 V CB 1.723 33.529 31.823 -0.028 0.000 0.995 299 V HN 0.982 nan 8.190 nan 0.000 0.424 300 D N 4.065 124.448 120.400 -0.027 0.000 2.701 300 D HA -0.214 4.426 4.640 -0.001 0.000 0.235 300 D C 1.352 177.641 176.300 -0.017 0.000 1.155 300 D CA 1.592 55.579 54.000 -0.022 0.000 0.649 300 D CB -0.967 39.823 40.800 -0.018 0.000 1.050 300 D HN 1.475 nan 8.370 nan 0.000 0.425 301 G N -0.833 107.955 108.800 -0.020 0.000 2.184 301 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.264 301 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.264 301 G C 0.381 175.271 174.900 -0.016 0.000 0.975 301 G CA 1.024 46.115 45.100 -0.016 0.000 0.642 301 G HN 0.571 nan 8.290 nan 0.000 0.536 302 K N 0.376 120.765 120.400 -0.019 0.000 2.259 302 K HA 0.675 4.994 4.320 -0.001 0.000 0.252 302 K C 0.390 176.964 176.600 -0.044 0.000 0.936 302 K CA -0.705 55.571 56.287 -0.018 0.000 0.810 302 K CB 1.887 34.386 32.500 -0.002 0.000 1.143 302 K HN 0.193 nan 8.250 nan 0.000 0.427 303 V N 3.538 123.414 119.914 -0.063 0.000 2.740 303 V HA 0.162 4.282 4.120 -0.001 0.000 0.303 303 V C 0.085 176.052 176.094 -0.211 0.000 1.054 303 V CA 0.185 62.392 62.300 -0.155 0.000 1.106 303 V CB 0.993 32.713 31.823 -0.172 0.000 0.957 303 V HN 0.829 nan 8.190 nan 0.000 0.486 304 D N 1.776 121.979 120.400 -0.329 0.000 2.552 304 D HA 0.491 5.130 4.640 -0.001 0.000 0.239 304 D C -1.616 174.391 176.300 -0.490 0.000 1.139 304 D CA -0.479 53.366 54.000 -0.258 0.000 0.914 304 D CB 1.743 42.514 40.800 -0.049 0.000 1.461 304 D HN 0.358 nan 8.370 nan 0.000 0.462 305 Y N 0.131 120.494 120.300 0.105 0.000 2.328 305 Y HA 0.596 5.146 4.550 -0.001 0.000 0.336 305 Y C -0.353 175.627 175.900 0.133 0.000 0.960 305 Y CA -0.844 57.319 58.100 0.105 0.000 1.134 305 Y CB 2.004 40.523 38.460 0.099 0.000 1.166 305 Y HN -0.015 nan 8.280 nan 0.000 0.464 306 V N 5.315 125.364 119.914 0.225 0.000 2.638 306 V HA 0.433 4.553 4.120 -0.001 0.000 0.306 306 V C -0.478 175.707 176.094 0.152 0.000 1.052 306 V CA -0.918 61.510 62.300 0.214 0.000 0.885 306 V CB 2.275 34.230 31.823 0.220 0.000 0.999 306 V HN 0.630 nan 8.190 nan 0.000 0.424 307 I N 3.669 124.297 120.570 0.096 0.000 2.359 307 I HA 0.297 4.467 4.170 -0.001 0.000 0.284 307 I C -0.380 175.754 176.117 0.027 0.000 1.018 307 I CA -0.272 61.061 61.300 0.056 0.000 1.173 307 I CB 1.311 39.330 38.000 0.032 0.000 1.326 307 I HN 0.578 nan 8.210 nan 0.000 0.462 308 D N 5.386 125.828 120.400 0.070 0.000 2.352 308 D HA 0.026 4.666 4.640 -0.001 0.000 0.245 308 D C 1.285 177.623 176.300 0.062 0.000 1.224 308 D CA -0.072 53.980 54.000 0.087 0.000 0.879 308 D CB 1.238 42.103 40.800 0.107 0.000 1.057 308 D HN 0.612 nan 8.370 nan 0.000 0.491 309 T N 0.920 115.504 114.554 0.049 0.000 3.160 309 T HA 0.302 4.652 4.350 -0.001 0.000 0.257 309 T C 1.124 175.865 174.700 0.068 0.000 1.147 309 T CA 0.160 62.289 62.100 0.048 0.000 1.064 309 T CB -0.353 68.535 68.868 0.033 0.000 0.949 309 T HN 0.634 nan 8.240 nan 0.000 0.526 310 G N 0.789 109.640 108.800 0.085 0.000 2.819 310 G HA2 0.046 4.006 3.960 -0.001 0.000 0.682 310 G HA3 0.046 4.006 3.960 -0.001 0.000 0.682 310 G C -0.474 174.481 174.900 0.092 0.000 1.481 310 G CA -0.486 44.665 45.100 0.085 0.000 0.904 310 G HN 1.504 nan 8.290 nan 0.000 0.563 311 V N -2.329 117.632 119.914 0.078 0.000 2.914 311 V HA 0.889 5.009 4.120 -0.001 0.000 0.314 311 V C -0.715 175.405 176.094 0.043 0.000 1.084 311 V CA -1.140 61.196 62.300 0.059 0.000 0.963 311 V CB 2.464 34.307 31.823 0.034 0.000 1.025 311 V HN 0.800 nan 8.190 nan 0.000 0.432 312 D N 2.291 122.709 120.400 0.030 0.000 2.408 312 D HA 0.449 5.089 4.640 -0.001 0.000 0.243 312 D C -0.623 175.627 176.300 -0.083 0.000 1.075 312 D CA -0.183 53.835 54.000 0.030 0.000 0.832 312 D CB 2.361 43.265 40.800 0.173 0.000 1.162 312 D HN 0.489 nan 8.370 nan 0.000 0.515 313 V N 2.772 122.643 119.914 -0.071 0.000 2.427 313 V HA 0.139 4.258 4.120 -0.001 0.000 0.268 313 V C 0.354 176.365 176.094 -0.138 0.000 1.046 313 V CA -0.383 61.851 62.300 -0.111 0.000 0.970 313 V CB 1.310 33.091 31.823 -0.069 0.000 1.001 313 V HN 0.256 nan 8.190 nan 0.000 0.476 314 V N 5.347 125.135 119.914 -0.211 0.000 2.384 314 V HA 0.616 4.736 4.120 -0.001 0.000 0.287 314 V C 0.363 176.379 176.094 -0.128 0.000 1.020 314 V CA -0.342 61.817 62.300 -0.235 0.000 0.850 314 V CB 1.775 33.315 31.823 -0.472 0.000 0.987 314 V HN 1.012 nan 8.190 nan 0.000 0.436 315 T N 2.560 117.071 114.554 -0.072 0.000 2.883 315 T HA 0.552 4.901 4.350 -0.001 0.000 0.284 315 T C -2.321 172.370 174.700 -0.015 0.000 1.041 315 T CA -2.122 59.957 62.100 -0.035 0.000 1.007 315 T CB 2.283 71.138 68.868 -0.021 0.000 1.220 315 T HN 0.286 nan 8.240 nan 0.000 0.552 316 P HA 0.073 nan 4.420 nan 0.000 0.220 316 P C 1.292 178.599 177.300 0.013 0.000 1.152 316 P CA 0.771 63.878 63.100 0.012 0.000 0.812 316 P CB 0.090 31.801 31.700 0.019 0.000 0.792 317 E N -0.257 119.948 120.200 0.008 0.000 2.153 317 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 317 E C 0.830 177.439 176.600 0.015 0.000 0.988 317 E CA 1.239 57.645 56.400 0.010 0.000 0.811 317 E CB -0.434 29.270 29.700 0.006 0.000 0.746 317 E HN 0.414 nan 8.360 nan 0.000 0.466 318 N N 0.111 118.821 118.700 0.016 0.000 2.200 318 N HA -0.027 4.712 4.740 -0.001 0.000 0.224 318 N C 1.289 176.835 175.510 0.059 0.000 1.179 318 N CA -0.140 52.929 53.050 0.032 0.000 0.877 318 N CB 0.010 38.514 38.487 0.029 0.000 1.072 318 N HN 0.006 nan 8.380 nan 0.000 0.519 319 L N 1.086 122.338 121.223 0.048 0.000 1.997 319 L HA -0.179 4.161 4.340 -0.001 0.000 0.216 319 L C 1.235 178.176 176.870 0.118 0.000 1.074 319 L CA 2.102 56.989 54.840 0.079 0.000 0.763 319 L CB -0.775 41.313 42.059 0.050 0.000 0.890 319 L HN 0.101 nan 8.230 nan 0.000 0.434 320 D N -0.461 119.981 120.400 0.070 0.000 2.149 320 D HA -0.197 4.442 4.640 -0.001 0.000 0.198 320 D C 2.063 178.392 176.300 0.049 0.000 0.990 320 D CA 1.510 55.541 54.000 0.051 0.000 0.839 320 D CB -0.058 40.758 40.800 0.028 0.000 0.948 320 D HN 0.589 nan 8.370 nan 0.000 0.460 321 E N -0.412 119.824 120.200 0.060 0.000 2.204 321 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 321 E C 1.935 178.574 176.600 0.064 0.000 0.989 321 E CA 0.389 56.818 56.400 0.047 0.000 0.824 321 E CB -0.106 29.623 29.700 0.049 0.000 0.756 321 E HN 0.398 nan 8.360 nan 0.000 0.477 322 Y N 1.574 121.866 120.300 -0.013 0.000 2.133 322 Y HA -0.211 4.338 4.550 -0.001 0.000 0.287 322 Y C 2.031 177.918 175.900 -0.021 0.000 1.134 322 Y CA 1.028 59.119 58.100 -0.016 0.000 1.133 322 Y CB -0.233 38.220 38.460 -0.012 0.000 0.987 322 Y HN -0.074 nan 8.280 nan 0.000 0.502 323 L N 0.813 121.997 121.223 -0.064 0.000 2.013 323 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 323 L C 2.407 179.170 176.870 -0.177 0.000 1.073 323 L CA 2.154 56.907 54.840 -0.147 0.000 0.753 323 L CB -1.792 40.251 42.059 -0.027 0.000 0.890 323 L HN 0.227 nan 8.230 nan 0.000 0.432 324 K N 0.612 120.947 120.400 -0.107 0.000 2.032 324 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 324 K C 1.300 177.822 176.600 -0.131 0.000 1.048 324 K CA 1.159 57.389 56.287 -0.095 0.000 0.927 324 K CB -0.211 32.256 32.500 -0.054 0.000 0.712 324 K HN 0.195 nan 8.250 nan 0.000 0.441 328 E N 1.170 121.296 120.200 -0.125 0.000 2.216 328 E HA 0.080 4.430 4.350 -0.001 0.000 0.192 328 E C 1.727 178.265 176.600 -0.104 0.000 0.988 328 E CA 0.722 57.062 56.400 -0.099 0.000 0.834 328 E CB 0.384 30.032 29.700 -0.087 0.000 0.772 328 E HN 0.423 nan 8.360 nan 0.000 0.479 329 L N -0.587 120.558 121.223 -0.130 0.000 2.592 329 L HA 0.136 4.476 4.340 -0.001 0.000 0.227 329 L C 1.344 178.118 176.870 -0.159 0.000 1.127 329 L CA 0.476 55.237 54.840 -0.131 0.000 0.884 329 L CB 0.189 42.166 42.059 -0.136 0.000 1.065 329 L HN 0.217 nan 8.230 nan 0.000 0.457 330 G N 0.884 109.585 108.800 -0.166 0.000 2.176 330 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.232 330 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.232 330 G C 0.067 174.809 174.900 -0.263 0.000 0.986 330 G CA -0.165 44.825 45.100 -0.183 0.000 0.643 330 G HN 0.211 nan 8.290 nan 0.000 0.522 331 I N 3.106 123.499 120.570 -0.295 0.000 2.859 331 I HA 0.322 4.492 4.170 -0.001 0.000 0.296 331 I C -1.102 174.869 176.117 -0.244 0.000 1.300 331 I CA -2.343 58.744 61.300 -0.356 0.000 1.020 331 I CB 0.882 38.595 38.000 -0.478 0.000 1.823 331 I HN 0.024 nan 8.210 nan 0.000 0.599 332 P HA 0.204 nan 4.420 nan 0.000 0.274 332 P C 0.905 178.132 177.300 -0.121 0.000 1.264 332 P CA -0.304 62.708 63.100 -0.148 0.000 0.795 332 P CB 1.366 32.997 31.700 -0.115 0.000 1.064 333 I N 0.000 120.513 120.570 -0.095 0.000 2.984 333 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 333 I CA 0.000 61.265 61.300 -0.059 0.000 1.566 333 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 333 I HN 0.000 nan 8.210 nan 0.000 0.494