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 2d33_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIPDVSQALA WLEKHPQALK GIQRGLERET LRVNADGTLA TTGHPEALGS DATA SEQUENCE ALTHKWITTD FAEALLEFIT PVDGDIEHML TFMRDLHRYT ARNMGDERMW DATA SEQUENCE PLSMPSYIAE GQDIELAQYG TSNTGRFKTL YREGLKNRYG ALMQTISGVH DATA SEQUENCE YNFSLPMAFW QAKXXXISGA DAKEKISAGY FRVIRNYYRF GWVIPYLFGA DATA SEQUENCE SPAISSSFLX XXXXSLPFEK TXXXMYYLPY ATSLRLSDLG YTNXXXSNLG DATA SEQUENCE ITFNDLYEYV AGLKQAIKTP SEEYAKIGIE KDGKRLQINS NVLQIENELY DATA SEQUENCE APIRPKRVTR SGESPSDALL RGGIEYIEVR SLDINPFSPI GVDEQQVRFL DATA SEQUENCE DLFMVWCALA DAPEMSSSEL AcTRVNWNRV ILEGRKPGLT LGIGcETAQF DATA SEQUENCE PLPQVGKDLF RDLKRVAQTL DSINGGEAYQ KVCDELVACF DNPDLTFSAR DATA SEQUENCE ILRSMIDTGI GGTGKAFAEA YRNLLREEPL EILREEDFVA EREASERRQQ DATA SEQUENCE EMEAADTEPF AVWLEKHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.227 176.300 -0.122 0.000 1.140 1 M CA 0.000 54.912 55.300 -0.646 0.000 0.988 1 M CB 0.000 32.012 32.600 -0.981 0.000 1.302 2 I N 5.039 125.515 120.570 -0.157 0.000 2.556 2 I HA 0.250 4.420 4.170 -0.001 0.000 0.284 2 I C -1.673 174.422 176.117 -0.037 0.000 1.114 2 I CA -1.440 59.764 61.300 -0.159 0.000 1.418 2 I CB -0.333 37.540 38.000 -0.212 0.000 1.394 2 I HN 0.254 nan 8.210 nan 0.000 0.552 3 P HA 0.078 nan 4.420 nan 0.000 0.274 3 P C -0.566 176.756 177.300 0.036 0.000 1.260 3 P CA -0.402 62.730 63.100 0.052 0.000 0.793 3 P CB 0.688 32.424 31.700 0.059 0.000 1.048 4 D N -0.047 120.365 120.400 0.019 0.000 2.316 4 D HA 0.133 4.773 4.640 -0.001 0.000 0.245 4 D C 0.241 176.536 176.300 -0.009 0.000 1.171 4 D CA -0.239 53.770 54.000 0.015 0.000 0.856 4 D CB 0.233 41.041 40.800 0.013 0.000 1.090 4 D HN -0.088 nan 8.370 nan 0.000 0.476 5 V N 3.093 123.009 119.914 0.005 0.000 3.276 5 V HA 0.011 4.131 4.120 -0.001 0.000 0.319 5 V C 2.027 178.120 176.094 -0.002 0.000 1.427 5 V CA -0.135 62.139 62.300 -0.044 0.000 1.102 5 V CB 0.033 31.798 31.823 -0.096 0.000 1.020 5 V HN 0.455 nan 8.190 nan 0.000 0.456 6 S N 0.617 116.329 115.700 0.020 0.000 2.389 6 S HA -0.391 4.079 4.470 -0.001 0.000 0.229 6 S C 1.939 176.561 174.600 0.036 0.000 1.048 6 S CA 2.436 60.655 58.200 0.032 0.000 1.117 6 S CB -0.290 62.926 63.200 0.026 0.000 1.020 6 S HN 0.689 nan 8.310 nan 0.000 0.430 7 Q N 0.272 120.084 119.800 0.021 0.000 2.096 7 Q HA -0.224 4.116 4.340 -0.001 0.000 0.208 7 Q C 2.356 178.393 176.000 0.061 0.000 0.993 7 Q CA 1.779 57.599 55.803 0.029 0.000 0.862 7 Q CB -0.336 28.400 28.738 -0.004 0.000 0.915 7 Q HN 0.614 nan 8.270 nan 0.000 0.416 8 A N -0.047 122.790 122.820 0.028 0.000 1.968 8 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 8 A C 1.976 179.668 177.584 0.180 0.000 1.169 8 A CA 0.694 52.773 52.037 0.069 0.000 0.638 8 A CB -0.388 18.581 19.000 -0.052 0.000 0.812 8 A HN 0.367 nan 8.150 nan 0.000 0.446 9 L N -0.765 120.523 121.223 0.108 0.000 2.093 9 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 9 L C 3.047 179.982 176.870 0.107 0.000 1.085 9 L CA 0.881 55.788 54.840 0.111 0.000 0.755 9 L CB -0.484 41.626 42.059 0.084 0.000 0.904 9 L HN 0.414 nan 8.230 nan 0.000 0.435 10 A N -0.268 122.617 122.820 0.108 0.000 1.877 10 A HA -0.286 4.034 4.320 -0.001 0.000 0.216 10 A C 2.014 179.680 177.584 0.136 0.000 1.186 10 A CA 1.705 53.800 52.037 0.096 0.000 0.620 10 A CB -1.124 17.928 19.000 0.087 0.000 0.822 10 A HN 0.631 nan 8.150 nan 0.000 0.443 11 W N 0.501 121.810 121.300 0.014 0.000 2.335 11 W HA -0.204 4.455 4.660 -0.001 0.000 0.311 11 W C 1.733 178.308 176.519 0.093 0.000 1.213 11 W CA 1.979 59.344 57.345 0.033 0.000 1.274 11 W CB -0.485 28.920 29.460 -0.091 0.000 1.148 11 W HN 0.297 nan 8.180 nan 0.000 0.498 12 L N 1.515 122.762 121.223 0.040 0.000 2.012 12 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 12 L C 2.252 178.989 176.870 -0.221 0.000 1.073 12 L CA 2.585 57.291 54.840 -0.225 0.000 0.748 12 L CB -1.152 40.946 42.059 0.064 0.000 0.891 12 L HN 0.125 nan 8.230 nan 0.000 0.431 13 E N -0.631 119.515 120.200 -0.091 0.000 2.209 13 E HA -0.228 4.122 4.350 -0.001 0.000 0.196 13 E C 1.755 178.271 176.600 -0.140 0.000 0.993 13 E CA 1.220 57.569 56.400 -0.086 0.000 0.819 13 E CB -0.040 29.639 29.700 -0.034 0.000 0.745 13 E HN 0.510 nan 8.360 nan 0.000 0.477 14 K N -0.164 120.133 120.400 -0.172 0.000 2.444 14 K HA 0.022 4.341 4.320 -0.001 0.000 0.193 14 K C -0.106 176.116 176.600 -0.631 0.000 1.024 14 K CA 0.376 56.481 56.287 -0.304 0.000 1.077 14 K CB 0.295 32.649 32.500 -0.243 0.000 0.833 14 K HN 0.151 nan 8.250 nan 0.000 0.517 15 H N -1.155 117.636 119.070 -0.465 0.000 2.716 15 H HA 0.141 4.697 4.556 -0.001 0.000 0.230 15 H C -2.223 172.886 175.328 -0.364 0.000 1.401 15 H CA -1.434 54.316 56.048 -0.496 0.000 1.168 15 H CB 0.719 29.938 29.762 -0.906 0.000 1.935 15 H HN 0.012 nan 8.280 nan 0.000 0.538 16 P HA -0.156 nan 4.420 nan 0.000 0.218 16 P C 1.567 178.820 177.300 -0.078 0.000 1.149 16 P CA 0.996 64.027 63.100 -0.116 0.000 0.817 16 P CB 0.521 32.166 31.700 -0.092 0.000 0.785 17 Q N -0.595 119.161 119.800 -0.074 0.000 2.364 17 Q HA -0.012 4.327 4.340 -0.001 0.000 0.207 17 Q C 2.060 178.049 176.000 -0.018 0.000 0.970 17 Q CA 1.200 56.980 55.803 -0.039 0.000 0.888 17 Q CB -0.945 27.772 28.738 -0.035 0.000 0.951 17 Q HN 0.216 nan 8.270 nan 0.000 0.469 18 A N 0.261 123.064 122.820 -0.030 0.000 2.125 18 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 18 A C 1.843 179.480 177.584 0.088 0.000 1.156 18 A CA 0.826 52.873 52.037 0.016 0.000 0.671 18 A CB -0.310 18.652 19.000 -0.063 0.000 0.794 18 A HN 0.330 nan 8.150 nan 0.000 0.459 19 L N -1.078 120.170 121.223 0.042 0.000 2.640 19 L HA 0.127 4.467 4.340 -0.001 0.000 0.230 19 L C 0.893 177.760 176.870 -0.005 0.000 1.123 19 L CA -0.137 54.716 54.840 0.022 0.000 0.900 19 L CB 0.030 42.087 42.059 -0.004 0.000 1.146 19 L HN 0.228 nan 8.230 nan 0.000 0.484 20 K N 1.073 121.475 120.400 0.003 0.000 2.383 20 K HA 0.270 4.589 4.320 -0.001 0.000 0.286 20 K C 0.755 177.354 176.600 -0.002 0.000 1.051 20 K CA 0.811 57.101 56.287 0.005 0.000 0.974 20 K CB 0.500 33.003 32.500 0.006 0.000 0.968 20 K HN 0.195 nan 8.250 nan 0.000 0.475 21 G N 4.329 113.128 108.800 -0.001 0.000 2.131 21 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.201 21 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.201 21 G C 0.152 175.025 174.900 -0.046 0.000 1.000 21 G CA -0.360 44.731 45.100 -0.015 0.000 0.680 21 G HN 0.672 nan 8.290 nan 0.000 0.514 22 I N 0.983 121.518 120.570 -0.059 0.000 2.906 22 I HA -0.027 4.142 4.170 -0.001 0.000 0.302 22 I C 0.876 176.929 176.117 -0.107 0.000 1.220 22 I CA 0.881 62.105 61.300 -0.128 0.000 1.441 22 I CB 0.405 38.380 38.000 -0.043 0.000 1.336 22 I HN 0.203 nan 8.210 nan 0.000 0.565 23 Q N 7.386 127.073 119.800 -0.189 0.000 2.274 23 Q HA 0.643 4.982 4.340 -0.001 0.000 0.260 23 Q C -0.788 175.109 176.000 -0.171 0.000 0.974 23 Q CA -0.741 54.973 55.803 -0.148 0.000 0.876 23 Q CB 2.635 31.281 28.738 -0.154 0.000 1.297 23 Q HN 0.591 nan 8.270 nan 0.000 0.446 24 R N -0.331 120.100 120.500 -0.116 0.000 2.808 24 R HA 0.837 5.176 4.340 -0.001 0.000 0.272 24 R C -0.610 175.609 176.300 -0.135 0.000 0.995 24 R CA -0.937 55.089 56.100 -0.124 0.000 0.917 24 R CB 2.090 32.402 30.300 0.020 0.000 1.217 24 R HN 0.742 nan 8.270 nan 0.000 0.471 25 G N 1.111 109.819 108.800 -0.154 0.000 2.718 25 G HA2 0.623 4.583 3.960 -0.001 0.000 0.295 25 G HA3 0.623 4.583 3.960 -0.001 0.000 0.295 25 G C -1.597 173.303 174.900 -0.001 0.000 1.421 25 G CA -0.630 44.417 45.100 -0.088 0.000 0.902 25 G HN 0.262 nan 8.290 nan 0.000 0.501 26 L N 0.341 121.609 121.223 0.074 0.000 2.354 26 L HA 0.636 4.976 4.340 -0.001 0.000 0.269 26 L C -0.388 176.582 176.870 0.167 0.000 1.005 26 L CA -0.850 54.083 54.840 0.156 0.000 0.819 26 L CB 2.595 44.764 42.059 0.184 0.000 1.311 26 L HN 0.558 nan 8.230 nan 0.000 0.423 27 E N 2.609 122.915 120.200 0.176 0.000 2.248 27 E HA 0.580 4.930 4.350 -0.001 0.000 0.267 27 E C -1.148 175.510 176.600 0.097 0.000 0.877 27 E CA -0.982 55.500 56.400 0.136 0.000 0.759 27 E CB 2.902 32.651 29.700 0.081 0.000 1.182 27 E HN 0.193 nan 8.360 nan 0.000 0.418 28 R N 2.505 123.092 120.500 0.144 0.000 2.574 28 R HA 0.307 4.646 4.340 -0.001 0.000 0.288 28 R C -1.291 175.053 176.300 0.073 0.000 1.004 28 R CA -0.368 55.821 56.100 0.149 0.000 0.895 28 R CB 1.556 32.045 30.300 0.314 0.000 1.191 28 R HN 0.714 nan 8.270 nan 0.000 0.444 29 E N 0.996 121.196 120.200 0.000 0.000 2.202 29 E HA 0.444 4.794 4.350 -0.001 0.000 0.272 29 E C -0.991 175.622 176.600 0.022 0.000 0.951 29 E CA -0.706 55.663 56.400 -0.053 0.000 0.813 29 E CB 2.396 32.044 29.700 -0.087 0.000 1.151 29 E HN 0.479 nan 8.360 nan 0.000 0.398 30 T N 1.572 116.126 114.554 -0.001 0.000 3.159 30 T HA 0.303 4.653 4.350 -0.001 0.000 0.343 30 T C -1.468 173.286 174.700 0.089 0.000 1.364 30 T CA -0.660 61.502 62.100 0.104 0.000 1.102 30 T CB 0.548 69.528 68.868 0.187 0.000 1.263 30 T HN 0.303 nan 8.240 nan 0.000 0.477 31 L N 4.467 125.785 121.223 0.157 0.000 2.367 31 L HA 0.501 4.840 4.340 -0.001 0.000 0.275 31 L C 1.061 178.016 176.870 0.142 0.000 1.129 31 L CA -0.613 54.296 54.840 0.116 0.000 0.839 31 L CB 0.546 42.651 42.059 0.076 0.000 1.133 31 L HN 0.483 nan 8.230 nan 0.000 0.453 32 R N 3.032 123.585 120.500 0.090 0.000 2.370 32 R HA 0.327 4.666 4.340 -0.001 0.000 0.309 32 R C -0.491 175.859 176.300 0.085 0.000 1.059 32 R CA -0.248 55.907 56.100 0.092 0.000 0.981 32 R CB 0.618 30.952 30.300 0.057 0.000 0.972 32 R HN 0.506 nan 8.270 nan 0.000 0.437 33 V N -0.342 119.645 119.914 0.122 0.000 3.126 33 V HA 0.494 4.613 4.120 -0.001 0.000 0.314 33 V C -0.189 175.958 176.094 0.089 0.000 1.138 33 V CA -1.395 60.966 62.300 0.101 0.000 1.034 33 V CB 2.140 34.062 31.823 0.165 0.000 1.075 33 V HN 0.558 nan 8.190 nan 0.000 0.442 34 N N 0.440 119.172 118.700 0.054 0.000 2.434 34 N HA 0.502 5.241 4.740 -0.001 0.000 0.266 34 N C 1.289 176.828 175.510 0.049 0.000 1.223 34 N CA 0.146 53.215 53.050 0.033 0.000 0.972 34 N CB 1.673 40.157 38.487 -0.005 0.000 1.207 34 N HN 0.997 nan 8.380 nan 0.000 0.525 35 A N 0.656 123.493 122.820 0.029 0.000 1.917 35 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 35 A C 1.303 178.898 177.584 0.019 0.000 1.182 35 A CA 2.198 54.254 52.037 0.032 0.000 0.633 35 A CB -0.585 18.422 19.000 0.011 0.000 0.819 35 A HN 0.809 nan 8.150 nan 0.000 0.448 36 D N -2.229 118.150 120.400 -0.034 0.000 2.363 36 D HA 0.252 4.891 4.640 -0.001 0.000 0.226 36 D C 1.205 177.366 176.300 -0.232 0.000 1.020 36 D CA 1.111 55.041 54.000 -0.117 0.000 0.892 36 D CB -0.606 40.109 40.800 -0.143 0.000 0.900 36 D HN 0.906 nan 8.370 nan 0.000 0.531 37 G N 0.104 108.862 108.800 -0.070 0.000 2.195 37 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.246 37 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.246 37 G C 0.556 175.421 174.900 -0.059 0.000 0.984 37 G CA 0.491 45.605 45.100 0.024 0.000 0.633 37 G HN 0.747 nan 8.290 nan 0.000 0.525 38 T N -0.504 113.960 114.554 -0.151 0.000 2.860 38 T HA 0.571 4.920 4.350 -0.001 0.000 0.299 38 T C 0.543 175.217 174.700 -0.042 0.000 1.045 38 T CA -0.253 61.801 62.100 -0.076 0.000 1.071 38 T CB 2.117 70.934 68.868 -0.085 0.000 0.985 38 T HN 0.932 nan 8.240 nan 0.000 0.537 39 L N 2.074 123.274 121.223 -0.039 0.000 2.462 39 L HA 0.480 4.819 4.340 -0.001 0.000 0.272 39 L C 0.611 177.471 176.870 -0.016 0.000 1.166 39 L CA -0.072 54.748 54.840 -0.033 0.000 0.880 39 L CB -0.536 41.504 42.059 -0.032 0.000 1.142 39 L HN 0.973 nan 8.230 nan 0.000 0.473 40 A N 3.123 125.942 122.820 -0.003 0.000 2.477 40 A HA 0.397 4.717 4.320 -0.001 0.000 0.246 40 A C 0.974 178.553 177.584 -0.008 0.000 1.078 40 A CA 0.376 52.412 52.037 -0.002 0.000 0.770 40 A CB -0.152 18.853 19.000 0.010 0.000 1.011 40 A HN 0.922 nan 8.150 nan 0.000 0.494 41 T N -0.779 113.767 114.554 -0.013 0.000 3.085 41 T HA 0.216 4.565 4.350 -0.001 0.000 0.264 41 T C 0.785 175.473 174.700 -0.020 0.000 1.019 41 T CA 0.413 62.502 62.100 -0.018 0.000 0.910 41 T CB -0.860 67.996 68.868 -0.020 0.000 1.059 41 T HN 0.957 nan 8.240 nan 0.000 0.542 42 T N -0.268 114.277 114.554 -0.015 0.000 2.726 42 T HA 0.589 4.938 4.350 -0.001 0.000 0.294 42 T C 0.947 175.640 174.700 -0.013 0.000 1.013 42 T CA -0.205 61.886 62.100 -0.015 0.000 0.996 42 T CB 0.732 69.593 68.868 -0.013 0.000 1.016 42 T HN 0.329 nan 8.240 nan 0.000 0.529 43 G N -0.899 107.895 108.800 -0.010 0.000 2.557 43 G HA2 0.371 4.330 3.960 -0.001 0.000 0.292 43 G HA3 0.371 4.330 3.960 -0.001 0.000 0.292 43 G C -0.638 174.285 174.900 0.038 0.000 1.237 43 G CA -0.771 44.330 45.100 0.003 0.000 0.978 43 G HN 1.032 nan 8.290 nan 0.000 0.498 44 H N 0.665 119.700 119.070 -0.058 0.000 3.091 44 H HA 0.254 4.809 4.556 -0.001 0.000 0.289 44 H C -1.862 173.456 175.328 -0.016 0.000 0.995 44 H CA -1.346 54.675 56.048 -0.045 0.000 1.461 44 H CB 0.198 29.925 29.762 -0.058 0.000 1.510 44 H HN 0.034 nan 8.280 nan 0.000 0.546 45 P HA -0.048 nan 4.420 nan 0.000 0.257 45 P C 0.912 178.110 177.300 -0.170 0.000 1.162 45 P CA 1.191 64.176 63.100 -0.191 0.000 0.762 45 P CB 0.179 31.756 31.700 -0.205 0.000 0.753 46 E N 4.207 124.365 120.200 -0.070 0.000 2.108 46 E HA -0.325 4.024 4.350 -0.001 0.000 0.203 46 E C 2.069 178.674 176.600 0.008 0.000 1.022 46 E CA 2.282 58.670 56.400 -0.019 0.000 0.823 46 E CB -1.475 28.222 29.700 -0.004 0.000 0.744 46 E HN 0.580 nan 8.360 nan 0.000 0.456 47 A N -0.200 122.625 122.820 0.009 0.000 2.131 47 A HA 0.136 4.455 4.320 -0.001 0.000 0.220 47 A C 2.320 180.015 177.584 0.184 0.000 1.158 47 A CA 1.399 53.498 52.037 0.103 0.000 0.665 47 A CB -0.303 18.745 19.000 0.080 0.000 0.795 47 A HN 0.512 nan 8.150 nan 0.000 0.460 48 L N -1.779 119.480 121.223 0.060 0.000 2.558 48 L HA 0.228 4.568 4.340 -0.001 0.000 0.225 48 L C 1.801 178.829 176.870 0.263 0.000 1.128 48 L CA 0.263 55.160 54.840 0.096 0.000 0.868 48 L CB -0.718 41.193 42.059 -0.247 0.000 1.006 48 L HN 0.594 nan 8.230 nan 0.000 0.454 49 G N 0.501 109.423 108.800 0.203 0.000 2.561 49 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.289 49 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.289 49 G C 0.195 175.254 174.900 0.265 0.000 1.169 49 G CA 0.182 45.414 45.100 0.220 0.000 0.980 49 G HN 0.330 nan 8.290 nan 0.000 0.550 50 S N 1.026 116.881 115.700 0.259 0.000 2.404 50 S HA 0.633 5.102 4.470 -0.001 0.000 0.309 50 S C 1.474 176.217 174.600 0.238 0.000 1.076 50 S CA 0.500 58.826 58.200 0.209 0.000 1.095 50 S CB 0.817 64.091 63.200 0.123 0.000 0.972 50 S HN 1.991 nan 8.310 nan 0.000 0.484 51 A N 5.093 128.019 122.820 0.177 0.000 1.986 51 A HA -0.089 4.230 4.320 -0.001 0.000 0.220 51 A C 1.908 179.622 177.584 0.217 0.000 1.171 51 A CA 1.587 53.664 52.037 0.067 0.000 0.640 51 A CB -0.645 18.207 19.000 -0.247 0.000 0.811 51 A HN 0.872 nan 8.150 nan 0.000 0.451 52 L N 0.014 121.389 121.223 0.254 0.000 2.141 52 L HA -0.058 4.281 4.340 -0.001 0.000 0.209 52 L C 2.212 179.099 176.870 0.029 0.000 1.094 52 L CA 2.848 57.754 54.840 0.110 0.000 0.763 52 L CB -0.457 41.664 42.059 0.104 0.000 0.908 52 L HN 0.538 nan 8.230 nan 0.000 0.437 53 T N -5.755 108.838 114.554 0.064 0.000 2.958 53 T HA 0.135 4.484 4.350 -0.001 0.000 0.256 53 T C 0.790 175.497 174.700 0.013 0.000 0.983 53 T CA -0.193 61.916 62.100 0.015 0.000 0.924 53 T CB -0.711 68.149 68.868 -0.013 0.000 1.136 53 T HN 0.328 nan 8.240 nan 0.000 0.506 54 H N 2.067 121.121 119.070 -0.026 0.000 3.134 54 H HA 0.097 4.653 4.556 -0.001 0.000 0.326 54 H C 1.301 176.537 175.328 -0.153 0.000 1.017 54 H CA 0.819 56.818 56.048 -0.082 0.000 1.359 54 H CB 0.725 30.508 29.762 0.035 0.000 1.300 54 H HN 0.129 nan 8.280 nan 0.000 0.596 55 K N 3.457 123.641 120.400 -0.360 0.000 2.296 55 K HA -0.083 4.236 4.320 -0.001 0.000 0.200 55 K C 0.653 177.209 176.600 -0.073 0.000 1.048 55 K CA 0.936 56.985 56.287 -0.397 0.000 0.966 55 K CB 0.437 32.425 32.500 -0.852 0.000 0.754 55 K HN 0.692 nan 8.250 nan 0.000 0.466 56 W N -0.262 121.340 121.300 0.503 0.000 2.977 56 W HA 0.356 5.016 4.660 -0.001 0.000 0.236 56 W C 0.300 177.023 176.519 0.341 0.000 1.053 56 W CA -0.315 57.274 57.345 0.407 0.000 1.375 56 W CB 0.491 30.243 29.460 0.486 0.000 0.814 56 W HN -0.225 nan 8.180 nan 0.000 0.713 57 I N 0.993 121.781 120.570 0.362 0.000 2.466 57 I HA 0.521 4.691 4.170 -0.001 0.000 0.289 57 I C 0.154 176.302 176.117 0.051 0.000 1.026 57 I CA -0.034 61.359 61.300 0.155 0.000 1.078 57 I CB 2.345 40.396 38.000 0.085 0.000 1.249 57 I HN -0.340 nan 8.210 nan 0.000 0.429 58 T N 2.870 117.450 114.554 0.044 0.000 2.598 58 T HA 0.593 4.943 4.350 -0.001 0.000 0.289 58 T C -0.593 174.040 174.700 -0.111 0.000 1.056 58 T CA -0.187 61.910 62.100 -0.005 0.000 1.088 58 T CB 1.780 70.693 68.868 0.076 0.000 1.519 58 T HN 0.736 nan 8.240 nan 0.000 0.488 59 T N -0.661 113.834 114.554 -0.098 0.000 2.940 59 T HA 0.687 5.036 4.350 -0.001 0.000 0.288 59 T C 0.001 174.732 174.700 0.052 0.000 1.045 59 T CA -0.521 61.525 62.100 -0.090 0.000 1.018 59 T CB 1.855 70.599 68.868 -0.206 0.000 1.151 59 T HN 0.614 nan 8.240 nan 0.000 0.529 60 D N -1.027 119.405 120.400 0.055 0.000 3.213 60 D HA 0.336 4.975 4.640 -0.001 0.000 0.229 60 D C 1.199 177.616 176.300 0.195 0.000 1.179 60 D CA -0.681 53.405 54.000 0.143 0.000 1.218 60 D CB 0.064 40.933 40.800 0.114 0.000 0.950 60 D HN 0.447 nan 8.370 nan 0.000 0.232 61 F N 0.952 120.950 119.950 0.080 0.000 2.163 61 F HA 0.321 4.847 4.527 -0.001 0.000 0.297 61 F C 0.457 176.273 175.800 0.026 0.000 1.094 61 F CA 1.043 59.089 58.000 0.075 0.000 1.290 61 F CB -0.164 38.887 39.000 0.084 0.000 1.017 61 F HN 0.106 nan 8.300 nan 0.000 0.483 62 A N 0.022 122.811 122.820 -0.052 0.000 2.320 62 A HA 0.377 4.696 4.320 -0.001 0.000 0.334 62 A C 0.963 178.449 177.584 -0.163 0.000 1.147 62 A CA -0.139 51.786 52.037 -0.187 0.000 0.820 62 A CB 0.975 20.031 19.000 0.094 0.000 1.218 62 A HN 0.317 nan 8.150 nan 0.000 0.482 63 E N 1.447 121.529 120.200 -0.196 0.000 2.118 63 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 63 E C 1.516 178.067 176.600 -0.080 0.000 0.992 63 E CA 2.214 58.509 56.400 -0.175 0.000 0.804 63 E CB -0.136 29.468 29.700 -0.159 0.000 0.741 63 E HN 0.724 nan 8.360 nan 0.000 0.458 64 A N -0.148 122.648 122.820 -0.040 0.000 2.278 64 A HA 0.174 4.494 4.320 -0.001 0.000 0.212 64 A C 0.484 178.076 177.584 0.013 0.000 1.213 64 A CA -0.222 51.815 52.037 0.001 0.000 0.840 64 A CB -0.162 18.842 19.000 0.005 0.000 0.866 64 A HN 0.223 nan 8.150 nan 0.000 0.489 65 L N 1.092 122.316 121.223 0.001 0.000 2.314 65 L HA 0.443 4.782 4.340 -0.001 0.000 0.275 65 L C -0.369 176.475 176.870 -0.045 0.000 1.068 65 L CA -0.472 54.375 54.840 0.011 0.000 0.894 65 L CB -0.001 42.097 42.059 0.066 0.000 1.275 65 L HN 0.237 nan 8.230 nan 0.000 0.432 66 L N 3.671 124.842 121.223 -0.086 0.000 2.461 66 L HA 0.279 4.619 4.340 -0.001 0.000 0.272 66 L C 0.337 177.004 176.870 -0.339 0.000 1.197 66 L CA 0.201 54.905 54.840 -0.227 0.000 0.836 66 L CB 0.736 42.583 42.059 -0.353 0.000 1.105 66 L HN 0.633 nan 8.230 nan 0.000 0.477 67 E N 2.367 122.336 120.200 -0.385 0.000 2.263 67 E HA 0.405 4.754 4.350 -0.001 0.000 0.268 67 E C -1.683 174.719 176.600 -0.329 0.000 0.884 67 E CA -0.663 55.538 56.400 -0.332 0.000 0.766 67 E CB 1.206 30.842 29.700 -0.108 0.000 1.196 67 E HN 0.227 nan 8.360 nan 0.000 0.416 68 F N 4.184 124.183 119.950 0.082 0.000 2.421 68 F HA 0.531 5.058 4.527 -0.001 0.000 0.337 68 F C 0.086 175.989 175.800 0.172 0.000 1.105 68 F CA -0.709 57.374 58.000 0.138 0.000 1.049 68 F CB 1.096 40.166 39.000 0.116 0.000 1.139 68 F HN 0.333 nan 8.300 nan 0.000 0.479 69 I N 1.808 122.626 120.570 0.414 0.000 2.533 69 I HA 0.344 4.513 4.170 -0.001 0.000 0.290 69 I C -0.292 175.987 176.117 0.270 0.000 1.056 69 I CA -0.816 60.659 61.300 0.292 0.000 1.057 69 I CB 2.437 40.584 38.000 0.245 0.000 1.240 69 I HN 0.618 nan 8.210 nan 0.000 0.423 70 T N 2.962 117.589 114.554 0.122 0.000 2.875 70 T HA 0.595 4.944 4.350 -0.001 0.000 0.284 70 T C -2.603 172.003 174.700 -0.156 0.000 0.995 70 T CA -1.933 60.101 62.100 -0.111 0.000 1.060 70 T CB 1.416 70.207 68.868 -0.128 0.000 0.967 70 T HN 0.188 nan 8.240 nan 0.000 0.476 71 P HA 0.227 nan 4.420 nan 0.000 0.271 71 P C 0.201 177.391 177.300 -0.183 0.000 1.216 71 P CA -0.677 62.317 63.100 -0.177 0.000 0.776 71 P CB 0.484 32.074 31.700 -0.184 0.000 0.881 72 V N 2.666 122.495 119.914 -0.141 0.000 2.928 72 V HA 0.059 4.178 4.120 -0.001 0.000 0.307 72 V C 0.056 176.078 176.094 -0.120 0.000 1.105 72 V CA 1.264 63.472 62.300 -0.152 0.000 1.223 72 V CB 0.307 32.021 31.823 -0.181 0.000 0.930 72 V HN 0.706 nan 8.190 nan 0.000 0.499 73 D N 2.605 122.945 120.400 -0.100 0.000 2.706 73 D HA 0.366 5.005 4.640 -0.001 0.000 0.227 73 D C 0.249 176.523 176.300 -0.044 0.000 1.233 73 D CA 0.202 54.162 54.000 -0.066 0.000 0.768 73 D CB 1.653 42.438 40.800 -0.026 0.000 1.490 73 D HN 0.594 nan 8.370 nan 0.000 0.458 74 G N 1.282 110.057 108.800 -0.041 0.000 3.088 74 G HA2 0.160 4.119 3.960 -0.001 0.000 0.217 74 G HA3 0.160 4.119 3.960 -0.001 0.000 0.217 74 G C 0.084 174.996 174.900 0.020 0.000 1.159 74 G CA -0.097 44.992 45.100 -0.017 0.000 0.760 74 G HN 0.398 nan 8.290 nan 0.000 0.550 75 D N -0.435 119.983 120.400 0.030 0.000 2.481 75 D HA 0.407 5.046 4.640 -0.001 0.000 0.246 75 D C 1.408 177.774 176.300 0.110 0.000 1.109 75 D CA -0.673 53.366 54.000 0.065 0.000 0.845 75 D CB 1.288 42.114 40.800 0.044 0.000 1.160 75 D HN -0.055 nan 8.370 nan 0.000 0.534 76 I N 2.496 123.127 120.570 0.101 0.000 2.127 76 I HA -0.177 3.993 4.170 -0.001 0.000 0.241 76 I C 2.251 178.420 176.117 0.086 0.000 1.075 76 I CA 0.951 62.311 61.300 0.100 0.000 1.334 76 I CB -0.110 37.937 38.000 0.078 0.000 1.040 76 I HN 0.634 nan 8.210 nan 0.000 0.405 77 E N 0.332 120.576 120.200 0.074 0.000 2.051 77 E HA -0.307 4.043 4.350 -0.001 0.000 0.192 77 E C 2.302 178.952 176.600 0.083 0.000 0.991 77 E CA 1.317 57.753 56.400 0.059 0.000 0.799 77 E CB -0.174 29.553 29.700 0.046 0.000 0.748 77 E HN 0.525 nan 8.360 nan 0.000 0.449 78 H N 0.507 119.595 119.070 0.029 0.000 2.319 78 H HA -0.181 4.375 4.556 -0.001 0.000 0.299 78 H C 2.257 177.627 175.328 0.070 0.000 1.092 78 H CA 2.025 58.098 56.048 0.042 0.000 1.302 78 H CB -0.181 29.599 29.762 0.030 0.000 1.373 78 H HN 0.275 nan 8.280 nan 0.000 0.497 79 M N 0.260 119.945 119.600 0.142 0.000 2.117 79 M HA -0.152 4.328 4.480 -0.001 0.000 0.262 79 M C 2.167 178.511 176.300 0.073 0.000 1.065 79 M CA 1.397 56.749 55.300 0.087 0.000 1.114 79 M CB -0.039 32.613 32.600 0.088 0.000 1.361 79 M HN 0.226 nan 8.290 nan 0.000 0.408 80 L N -0.532 120.725 121.223 0.055 0.000 2.093 80 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 80 L C 2.314 179.181 176.870 -0.005 0.000 1.085 80 L CA 1.450 56.307 54.840 0.028 0.000 0.755 80 L CB -0.957 41.109 42.059 0.013 0.000 0.904 80 L HN 0.348 nan 8.230 nan 0.000 0.435 81 T N -0.337 114.200 114.554 -0.030 0.000 2.746 81 T HA -0.208 4.142 4.350 -0.001 0.000 0.267 81 T C 1.634 176.283 174.700 -0.085 0.000 1.039 81 T CA 1.298 63.352 62.100 -0.077 0.000 1.142 81 T CB -0.377 68.424 68.868 -0.111 0.000 0.866 81 T HN 0.153 nan 8.240 nan 0.000 0.444 82 F N 1.623 121.427 119.950 -0.244 0.000 2.091 82 F HA -0.160 4.367 4.527 -0.001 0.000 0.299 82 F C 2.346 178.058 175.800 -0.146 0.000 1.103 82 F CA 1.523 59.371 58.000 -0.253 0.000 1.228 82 F CB -0.431 38.397 39.000 -0.286 0.000 0.984 82 F HN 0.034 nan 8.300 nan 0.000 0.477 83 M N 0.334 120.058 119.600 0.206 0.000 2.108 83 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 83 M C 2.286 178.617 176.300 0.051 0.000 1.066 83 M CA 1.738 57.140 55.300 0.170 0.000 1.107 83 M CB -0.590 32.092 32.600 0.136 0.000 1.356 83 M HN 0.104 nan 8.290 nan 0.000 0.406 84 R N -0.311 120.157 120.500 -0.054 0.000 2.075 84 R HA -0.148 4.192 4.340 -0.001 0.000 0.232 84 R C 1.691 177.943 176.300 -0.079 0.000 1.126 84 R CA 1.803 57.834 56.100 -0.115 0.000 0.963 84 R CB -0.343 29.881 30.300 -0.127 0.000 0.858 84 R HN 0.404 nan 8.270 nan 0.000 0.435 85 D N 0.641 120.974 120.400 -0.112 0.000 2.116 85 D HA -0.199 4.440 4.640 -0.001 0.000 0.193 85 D C 1.939 178.254 176.300 0.025 0.000 0.998 85 D CA 1.188 55.138 54.000 -0.084 0.000 0.836 85 D CB -0.237 40.415 40.800 -0.247 0.000 0.951 85 D HN 0.241 nan 8.370 nan 0.000 0.449 86 L N -0.049 121.153 121.223 -0.034 0.000 2.013 86 L HA -0.255 4.085 4.340 -0.001 0.000 0.212 86 L C 2.438 179.121 176.870 -0.311 0.000 1.073 86 L CA 1.460 56.277 54.840 -0.037 0.000 0.753 86 L CB -0.599 41.372 42.059 -0.146 0.000 0.890 86 L HN 0.162 nan 8.230 nan 0.000 0.432 87 H N -0.725 118.028 119.070 -0.528 0.000 2.357 87 H HA -0.062 4.494 4.556 -0.001 0.000 0.301 87 H C 2.430 177.641 175.328 -0.194 0.000 1.082 87 H CA 1.194 56.965 56.048 -0.462 0.000 1.342 87 H CB -0.014 29.538 29.762 -0.349 0.000 1.389 87 H HN 0.134 nan 8.280 nan 0.000 0.511 88 R N -0.509 119.982 120.500 -0.015 0.000 2.097 88 R HA -0.232 4.107 4.340 -0.001 0.000 0.236 88 R C 2.067 178.314 176.300 -0.088 0.000 1.135 88 R CA 1.962 58.041 56.100 -0.036 0.000 0.934 88 R CB -0.691 29.594 30.300 -0.025 0.000 0.846 88 R HN 0.344 nan 8.270 nan 0.000 0.431 89 Y N 1.516 121.648 120.300 -0.280 0.000 2.165 89 Y HA -0.261 4.288 4.550 -0.001 0.000 0.286 89 Y C 2.317 178.020 175.900 -0.328 0.000 1.155 89 Y CA 2.067 59.875 58.100 -0.487 0.000 1.164 89 Y CB -0.343 37.358 38.460 -1.266 0.000 0.978 89 Y HN 0.032 nan 8.280 nan 0.000 0.513 90 T N 0.185 114.659 114.554 -0.134 0.000 2.777 90 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 90 T C 2.108 176.743 174.700 -0.109 0.000 1.040 90 T CA 1.292 63.351 62.100 -0.068 0.000 1.141 90 T CB -0.746 68.210 68.868 0.145 0.000 0.868 90 T HN 0.454 nan 8.240 nan 0.000 0.444 91 A N 1.307 124.085 122.820 -0.070 0.000 2.019 91 A HA -0.054 4.266 4.320 -0.001 0.000 0.219 91 A C 2.245 179.766 177.584 -0.106 0.000 1.164 91 A CA 1.301 53.313 52.037 -0.041 0.000 0.644 91 A CB -0.438 18.564 19.000 0.003 0.000 0.805 91 A HN 0.315 nan 8.150 nan 0.000 0.449 92 R N -0.387 119.989 120.500 -0.205 0.000 2.313 92 R HA 0.124 4.464 4.340 -0.001 0.000 0.199 92 R C -0.022 176.109 176.300 -0.283 0.000 0.958 92 R CA 0.411 56.368 56.100 -0.239 0.000 1.047 92 R CB 0.141 30.265 30.300 -0.294 0.000 0.955 92 R HN 0.418 nan 8.270 nan 0.000 0.481 93 N N 0.056 118.582 118.700 -0.291 0.000 2.536 93 N HA 0.096 4.836 4.740 -0.001 0.000 0.286 93 N C -0.357 175.057 175.510 -0.161 0.000 1.577 93 N CA 0.106 52.990 53.050 -0.276 0.000 0.883 93 N CB 1.112 39.326 38.487 -0.455 0.000 1.390 93 N HN 0.194 nan 8.380 nan 0.000 0.491 94 M N -2.541 116.992 119.600 -0.110 0.000 3.262 94 M HA 0.371 4.850 4.480 -0.001 0.000 0.450 94 M C 0.652 176.926 176.300 -0.044 0.000 1.524 94 M CA -0.516 54.744 55.300 -0.066 0.000 0.770 94 M CB 0.684 33.261 32.600 -0.039 0.000 1.459 94 M HN -0.032 nan 8.290 nan 0.000 0.517 95 G N 2.333 111.101 108.800 -0.053 0.000 2.583 95 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.292 95 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.292 95 G C 0.003 174.888 174.900 -0.025 0.000 1.203 95 G CA 0.979 46.057 45.100 -0.037 0.000 0.987 95 G HN 0.623 nan 8.290 nan 0.000 0.554 96 D N 1.675 122.067 120.400 -0.014 0.000 2.339 96 D HA 0.253 4.892 4.640 -0.001 0.000 0.217 96 D C 0.983 177.291 176.300 0.012 0.000 1.050 96 D CA 0.524 54.522 54.000 -0.003 0.000 0.856 96 D CB -0.026 40.771 40.800 -0.004 0.000 0.922 96 D HN 0.564 nan 8.370 nan 0.000 0.518 97 E N 0.927 121.135 120.200 0.014 0.000 2.398 97 E HA 0.177 4.526 4.350 -0.001 0.000 0.263 97 E C 0.596 177.230 176.600 0.058 0.000 1.046 97 E CA -0.064 56.358 56.400 0.037 0.000 0.908 97 E CB 0.764 30.482 29.700 0.030 0.000 0.963 97 E HN 0.143 nan 8.360 nan 0.000 0.431 98 R N 1.895 122.453 120.500 0.096 0.000 2.922 98 R HA 0.487 4.826 4.340 -0.001 0.000 0.256 98 R C -1.005 175.405 176.300 0.184 0.000 1.138 98 R CA -1.011 55.167 56.100 0.129 0.000 0.995 98 R CB 0.583 30.960 30.300 0.127 0.000 1.226 98 R HN 0.440 nan 8.270 nan 0.000 0.481 99 M N 1.151 120.881 119.600 0.218 0.000 2.149 99 M HA 0.307 4.786 4.480 -0.001 0.000 0.342 99 M C -0.389 176.101 176.300 0.317 0.000 1.068 99 M CA -0.487 54.972 55.300 0.265 0.000 0.991 99 M CB 1.593 34.358 32.600 0.276 0.000 1.596 99 M HN 0.389 nan 8.290 nan 0.000 0.439 100 W N 6.980 128.354 121.300 0.123 0.000 2.347 100 W HA 0.065 4.725 4.660 -0.001 0.000 0.333 100 W C -2.028 174.562 176.519 0.118 0.000 1.383 100 W CA -0.697 56.713 57.345 0.109 0.000 1.283 100 W CB 0.864 30.373 29.460 0.082 0.000 1.253 100 W HN 0.460 nan 8.180 nan 0.000 0.563 101 P HA 0.130 nan 4.420 nan 0.000 0.266 101 P C -0.315 176.822 177.300 -0.272 0.000 1.381 101 P CA 0.469 63.490 63.100 -0.132 0.000 0.940 101 P CB 0.394 32.103 31.700 0.014 0.000 1.435 102 L N -1.352 119.616 121.223 -0.424 0.000 2.303 102 L HA 0.426 4.765 4.340 -0.001 0.000 0.266 102 L C 1.734 178.639 176.870 0.058 0.000 1.011 102 L CA -0.691 54.015 54.840 -0.224 0.000 0.818 102 L CB 1.064 42.958 42.059 -0.275 0.000 1.326 102 L HN -0.353 nan 8.230 nan 0.000 0.435 103 S N 0.389 116.108 115.700 0.032 0.000 2.355 103 S HA 0.106 4.575 4.470 -0.001 0.000 0.222 103 S C 0.732 175.390 174.600 0.096 0.000 1.031 103 S CA 0.995 59.234 58.200 0.065 0.000 0.993 103 S CB -0.018 63.200 63.200 0.030 0.000 0.859 103 S HN 0.353 nan 8.310 nan 0.000 0.453 104 M N 2.607 122.252 119.600 0.074 0.000 2.146 104 M HA 0.349 4.828 4.480 -0.001 0.000 0.357 104 M C -2.424 173.994 176.300 0.197 0.000 1.261 104 M CA -3.282 52.023 55.300 0.009 0.000 1.106 104 M CB 0.002 32.531 32.600 -0.119 0.000 1.612 104 M HN 0.008 nan 8.290 nan 0.000 0.470 105 P HA 0.250 nan 4.420 nan 0.000 0.277 105 P C 0.085 177.285 177.300 -0.167 0.000 1.271 105 P CA -0.213 62.790 63.100 -0.161 0.000 0.795 105 P CB 1.142 32.771 31.700 -0.120 0.000 1.101 106 S N -1.460 113.939 115.700 -0.502 0.000 2.818 106 S HA 0.178 4.648 4.470 -0.001 0.000 0.251 106 S C -0.043 174.231 174.600 -0.544 0.000 1.083 106 S CA -0.046 57.871 58.200 -0.471 0.000 0.871 106 S CB -0.192 62.680 63.200 -0.548 0.000 0.831 106 S HN 0.349 nan 8.310 nan 0.000 0.470 107 Y N 2.549 122.707 120.300 -0.237 0.000 2.921 107 Y HA 0.611 5.160 4.550 -0.001 0.000 0.346 107 Y C -0.413 175.416 175.900 -0.118 0.000 1.182 107 Y CA -0.539 57.479 58.100 -0.137 0.000 1.319 107 Y CB 0.047 38.428 38.460 -0.132 0.000 1.403 107 Y HN 0.106 nan 8.280 nan 0.000 0.554 108 I N 1.160 121.722 120.570 -0.014 0.000 2.637 108 I HA 0.458 4.627 4.170 -0.001 0.000 0.285 108 I C -0.508 175.570 176.117 -0.065 0.000 1.222 108 I CA -0.942 60.336 61.300 -0.037 0.000 1.067 108 I CB 1.286 39.251 38.000 -0.058 0.000 1.279 108 I HN 0.316 nan 8.210 nan 0.000 0.441 109 A N 3.427 126.211 122.820 -0.059 0.000 2.279 109 A HA 0.488 4.808 4.320 -0.001 0.000 0.303 109 A C 0.111 177.622 177.584 -0.122 0.000 1.108 109 A CA -0.319 51.667 52.037 -0.084 0.000 0.830 109 A CB 1.072 20.043 19.000 -0.048 0.000 1.106 109 A HN 0.659 nan 8.150 nan 0.000 0.493 110 E N -0.152 119.959 120.200 -0.148 0.000 2.480 110 E HA 0.357 4.707 4.350 -0.001 0.000 0.258 110 E C 1.348 177.889 176.600 -0.099 0.000 0.984 110 E CA 1.139 57.443 56.400 -0.160 0.000 0.930 110 E CB 0.087 29.696 29.700 -0.152 0.000 0.936 110 E HN 2.423 nan 8.360 nan 0.000 0.466 111 G N 3.325 112.071 108.800 -0.090 0.000 2.162 111 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.260 111 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.260 111 G C 0.381 175.260 174.900 -0.035 0.000 0.976 111 G CA 0.596 45.666 45.100 -0.051 0.000 0.655 111 G HN 0.815 nan 8.290 nan 0.000 0.533 112 Q N 0.545 120.320 119.800 -0.042 0.000 2.304 112 Q HA 0.115 4.454 4.340 -0.001 0.000 0.315 112 Q C -0.186 175.807 176.000 -0.010 0.000 1.075 112 Q CA 0.104 55.892 55.803 -0.026 0.000 0.988 112 Q CB 0.271 28.992 28.738 -0.028 0.000 1.146 112 Q HN 0.208 nan 8.270 nan 0.000 0.383 113 D N 5.114 125.509 120.400 -0.008 0.000 2.489 113 D HA 0.082 4.721 4.640 -0.001 0.000 0.237 113 D C -0.569 175.732 176.300 0.000 0.000 1.212 113 D CA 0.166 54.164 54.000 -0.003 0.000 1.058 113 D CB -0.324 40.470 40.800 -0.010 0.000 1.098 113 D HN 0.437 nan 8.370 nan 0.000 0.509 114 I N 2.246 122.830 120.570 0.023 0.000 2.379 114 I HA 0.022 4.192 4.170 -0.001 0.000 0.290 114 I C 1.207 177.319 176.117 -0.008 0.000 1.063 114 I CA -0.285 61.035 61.300 0.033 0.000 1.351 114 I CB 0.724 38.791 38.000 0.112 0.000 1.410 114 I HN 0.081 nan 8.210 nan 0.000 0.505 115 E N 7.178 127.350 120.200 -0.047 0.000 2.328 115 E HA 0.109 4.458 4.350 -0.001 0.000 0.265 115 E C -0.403 176.081 176.600 -0.193 0.000 1.057 115 E CA -0.405 55.936 56.400 -0.099 0.000 0.916 115 E CB 0.578 30.224 29.700 -0.089 0.000 0.993 115 E HN 0.454 nan 8.360 nan 0.000 0.446 116 L N 2.781 123.849 121.223 -0.258 0.000 2.499 116 L HA 0.003 4.343 4.340 -0.001 0.000 0.281 116 L C 0.761 177.408 176.870 -0.373 0.000 1.234 116 L CA -0.197 54.380 54.840 -0.438 0.000 0.839 116 L CB 0.125 41.974 42.059 -0.350 0.000 1.104 116 L HN 0.586 nan 8.230 nan 0.000 0.500 117 A N 3.121 125.680 122.820 -0.435 0.000 2.540 117 A HA 0.171 4.491 4.320 -0.001 0.000 0.239 117 A C -0.104 177.123 177.584 -0.595 0.000 1.061 117 A CA -0.198 51.553 52.037 -0.476 0.000 0.758 117 A CB 0.088 18.836 19.000 -0.419 0.000 0.991 117 A HN 0.643 nan 8.150 nan 0.000 0.502 118 Q N 1.030 120.420 119.800 -0.683 0.000 2.293 118 Q HA 0.446 4.785 4.340 -0.001 0.000 0.261 118 Q C -1.461 174.158 176.000 -0.634 0.000 0.960 118 Q CA -0.063 55.439 55.803 -0.502 0.000 0.882 118 Q CB 1.458 30.032 28.738 -0.273 0.000 1.275 118 Q HN 0.756 nan 8.270 nan 0.000 0.445 119 Y N -0.133 120.115 120.300 -0.086 0.000 2.721 119 Y HA 0.360 4.909 4.550 -0.001 0.000 0.251 119 Y C 1.031 176.882 175.900 -0.082 0.000 1.136 119 Y CA 0.083 58.137 58.100 -0.076 0.000 1.142 119 Y CB 0.778 39.197 38.460 -0.068 0.000 1.212 119 Y HN 0.895 nan 8.280 nan 0.000 0.565 120 G N 0.743 109.551 108.800 0.014 0.000 2.698 120 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.233 120 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.233 120 G C 0.880 175.742 174.900 -0.064 0.000 1.352 120 G CA 0.253 45.340 45.100 -0.022 0.000 0.879 120 G HN 0.419 nan 8.290 nan 0.000 0.567 121 T N -1.636 112.869 114.554 -0.083 0.000 3.044 121 T HA 0.448 4.797 4.350 -0.001 0.000 0.250 121 T C 1.693 176.289 174.700 -0.173 0.000 1.081 121 T CA 1.189 63.214 62.100 -0.125 0.000 1.040 121 T CB -0.371 68.444 68.868 -0.088 0.000 0.962 121 T HN 2.032 nan 8.240 nan 0.000 0.506 122 S N 2.400 118.006 115.700 -0.156 0.000 2.564 122 S HA 0.021 4.490 4.470 -0.001 0.000 0.263 122 S C 1.085 175.486 174.600 -0.330 0.000 1.378 122 S CA -0.411 57.664 58.200 -0.209 0.000 0.996 122 S CB 0.318 63.410 63.200 -0.180 0.000 0.881 122 S HN 0.288 nan 8.310 nan 0.000 0.555 123 N N 1.373 119.802 118.700 -0.452 0.000 2.109 123 N HA -0.078 4.661 4.740 -0.001 0.000 0.188 123 N C 1.919 176.997 175.510 -0.719 0.000 1.034 123 N CA 1.762 54.396 53.050 -0.694 0.000 0.846 123 N CB -1.211 36.525 38.487 -1.252 0.000 1.010 123 N HN 0.769 nan 8.380 nan 0.000 0.425 124 T N 0.434 114.590 114.554 -0.665 0.000 2.699 124 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 124 T C 1.908 176.518 174.700 -0.150 0.000 1.036 124 T CA 1.566 63.461 62.100 -0.342 0.000 1.147 124 T CB -0.747 67.980 68.868 -0.236 0.000 0.862 124 T HN 0.402 nan 8.240 nan 0.000 0.446 125 G N 0.811 109.502 108.800 -0.183 0.000 2.402 125 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.216 125 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.216 125 G C 1.607 176.473 174.900 -0.057 0.000 1.162 125 G CA 0.632 45.679 45.100 -0.089 0.000 0.777 125 G HN 0.415 nan 8.290 nan 0.000 0.539 126 R N -0.949 119.410 120.500 -0.235 0.000 2.193 126 R HA 0.113 4.453 4.340 -0.001 0.000 0.213 126 R C 2.062 178.262 176.300 -0.166 0.000 1.055 126 R CA 0.486 56.356 56.100 -0.383 0.000 0.995 126 R CB -0.341 29.389 30.300 -0.950 0.000 0.893 126 R HN 0.354 nan 8.270 nan 0.000 0.459 127 F N 1.191 121.089 119.950 -0.088 0.000 2.146 127 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 127 F C 1.636 177.559 175.800 0.205 0.000 1.096 127 F CA 1.505 59.656 58.000 0.252 0.000 1.275 127 F CB 0.114 39.316 39.000 0.337 0.000 1.008 127 F HN -0.130 nan 8.300 nan 0.000 0.480 128 K N -0.538 119.992 120.400 0.217 0.000 2.057 128 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 128 K C 1.944 178.663 176.600 0.200 0.000 1.049 128 K CA 1.905 58.285 56.287 0.155 0.000 0.931 128 K CB -0.569 31.889 32.500 -0.069 0.000 0.714 128 K HN 0.228 nan 8.250 nan 0.000 0.440 129 T N 2.040 116.710 114.554 0.193 0.000 2.746 129 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 129 T C 1.747 176.472 174.700 0.041 0.000 1.039 129 T CA 1.045 63.211 62.100 0.110 0.000 1.142 129 T CB -0.188 68.705 68.868 0.041 0.000 0.866 129 T HN 0.095 nan 8.240 nan 0.000 0.444 130 L N 0.487 121.737 121.223 0.045 0.000 2.093 130 L HA -0.023 4.316 4.340 -0.001 0.000 0.208 130 L C 2.159 179.036 176.870 0.011 0.000 1.085 130 L CA 1.571 56.436 54.840 0.042 0.000 0.755 130 L CB -0.896 41.242 42.059 0.131 0.000 0.904 130 L HN 0.255 nan 8.230 nan 0.000 0.435 131 Y N 0.883 121.069 120.300 -0.190 0.000 2.114 131 Y HA -0.319 4.230 4.550 -0.001 0.000 0.282 131 Y C 2.632 178.540 175.900 0.013 0.000 1.165 131 Y CA 2.203 60.212 58.100 -0.151 0.000 1.148 131 Y CB -0.418 37.946 38.460 -0.160 0.000 0.972 131 Y HN 0.196 nan 8.280 nan 0.000 0.504 132 R N -0.220 120.210 120.500 -0.117 0.000 2.092 132 R HA -0.149 4.191 4.340 -0.001 0.000 0.231 132 R C 2.219 178.517 176.300 -0.003 0.000 1.119 132 R CA 1.328 57.366 56.100 -0.103 0.000 0.970 132 R CB -0.351 29.861 30.300 -0.147 0.000 0.864 132 R HN 0.341 nan 8.270 nan 0.000 0.440 133 E N 0.303 120.483 120.200 -0.033 0.000 2.070 133 E HA -0.162 4.187 4.350 -0.001 0.000 0.197 133 E C 1.940 178.527 176.600 -0.021 0.000 1.004 133 E CA 1.890 58.284 56.400 -0.009 0.000 0.805 133 E CB -0.562 29.133 29.700 -0.008 0.000 0.744 133 E HN 0.327 nan 8.360 nan 0.000 0.451 134 G N 0.988 109.752 108.800 -0.061 0.000 2.514 134 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 134 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 134 G C 1.629 176.426 174.900 -0.172 0.000 1.198 134 G CA 1.245 46.274 45.100 -0.118 0.000 0.780 134 G HN 0.315 nan 8.290 nan 0.000 0.565 135 L N 0.539 121.675 121.223 -0.145 0.000 2.021 135 L HA -0.197 4.143 4.340 -0.001 0.000 0.215 135 L C 2.855 179.749 176.870 0.041 0.000 1.074 135 L CA 2.077 56.911 54.840 -0.010 0.000 0.760 135 L CB -0.488 41.584 42.059 0.022 0.000 0.889 135 L HN 0.319 nan 8.230 nan 0.000 0.433 136 K N 0.362 120.842 120.400 0.133 0.000 1.991 136 K HA -0.221 4.098 4.320 -0.001 0.000 0.212 136 K C 1.927 178.525 176.600 -0.005 0.000 1.049 136 K CA 1.952 58.314 56.287 0.126 0.000 0.932 136 K CB -0.153 32.485 32.500 0.230 0.000 0.717 136 K HN 0.292 nan 8.250 nan 0.000 0.441 137 N N 0.856 119.528 118.700 -0.047 0.000 2.205 137 N HA -0.139 4.601 4.740 -0.001 0.000 0.186 137 N C 1.841 177.247 175.510 -0.173 0.000 1.015 137 N CA 1.218 54.217 53.050 -0.086 0.000 0.862 137 N CB -0.149 38.294 38.487 -0.074 0.000 0.986 137 N HN 0.335 nan 8.380 nan 0.000 0.429 138 R N -0.870 119.413 120.500 -0.362 0.000 2.093 138 R HA 0.008 4.347 4.340 -0.001 0.000 0.224 138 R C 0.938 176.875 176.300 -0.605 0.000 1.101 138 R CA 0.969 56.675 56.100 -0.656 0.000 0.979 138 R CB 0.002 29.479 30.300 -1.371 0.000 0.877 138 R HN 0.320 nan 8.270 nan 0.000 0.441 139 Y N -1.089 119.188 120.300 -0.037 0.000 2.423 139 Y HA 0.382 4.932 4.550 -0.001 0.000 0.257 139 Y C 0.675 176.537 175.900 -0.064 0.000 1.087 139 Y CA 0.070 58.150 58.100 -0.033 0.000 1.258 139 Y CB 1.165 39.592 38.460 -0.054 0.000 1.237 139 Y HN 0.149 nan 8.280 nan 0.000 0.517 140 G N 0.515 109.335 108.800 0.032 0.000 2.907 140 G HA2 0.130 4.090 3.960 -0.001 0.000 0.686 140 G HA3 0.130 4.090 3.960 -0.001 0.000 0.686 140 G C 0.595 175.450 174.900 -0.074 0.000 1.115 140 G CA -0.426 44.660 45.100 -0.024 0.000 0.760 140 G HN 0.493 nan 8.290 nan 0.000 0.620 141 A N 1.342 124.134 122.820 -0.047 0.000 2.067 141 A HA 0.203 4.522 4.320 -0.001 0.000 0.219 141 A C 2.493 179.968 177.584 -0.182 0.000 1.158 141 A CA 2.344 54.338 52.037 -0.072 0.000 0.661 141 A CB -0.157 18.965 19.000 0.204 0.000 0.801 141 A HN 1.784 nan 8.150 nan 0.000 0.452 142 L N -0.636 120.486 121.223 -0.169 0.000 2.027 142 L HA -0.131 4.208 4.340 -0.001 0.000 0.206 142 L C 2.482 179.261 176.870 -0.153 0.000 1.074 142 L CA 2.336 57.036 54.840 -0.234 0.000 0.745 142 L CB -0.348 41.438 42.059 -0.455 0.000 0.898 142 L HN 0.541 nan 8.230 nan 0.000 0.433 143 M N -1.291 118.237 119.600 -0.120 0.000 2.267 143 M HA -0.211 4.269 4.480 -0.001 0.000 0.263 143 M C 1.486 177.816 176.300 0.051 0.000 1.063 143 M CA 1.561 56.905 55.300 0.074 0.000 1.090 143 M CB -0.244 32.365 32.600 0.014 0.000 1.392 143 M HN 0.394 nan 8.290 nan 0.000 0.422 144 Q N 0.194 119.874 119.800 -0.201 0.000 2.482 144 Q HA -0.000 4.339 4.340 -0.001 0.000 0.209 144 Q C 1.530 177.457 176.000 -0.121 0.000 0.961 144 Q CA 1.460 57.070 55.803 -0.322 0.000 0.945 144 Q CB -0.245 27.644 28.738 -1.415 0.000 1.012 144 Q HN 0.723 nan 8.270 nan 0.000 0.515 145 T N -3.512 111.047 114.554 0.008 0.000 3.069 145 T HA 0.282 4.631 4.350 -0.001 0.000 0.252 145 T C 0.940 175.703 174.700 0.106 0.000 1.053 145 T CA -0.276 61.878 62.100 0.090 0.000 0.964 145 T CB 0.141 69.063 68.868 0.091 0.000 1.005 145 T HN -0.000 nan 8.240 nan 0.000 0.532 146 I N 3.796 124.448 120.570 0.137 0.000 2.618 146 I HA 0.212 4.382 4.170 -0.001 0.000 0.284 146 I C 0.610 176.709 176.117 -0.029 0.000 1.146 146 I CA -0.208 61.142 61.300 0.084 0.000 1.425 146 I CB 0.607 38.681 38.000 0.124 0.000 1.383 146 I HN 0.358 nan 8.210 nan 0.000 0.562 147 S N 4.188 119.880 115.700 -0.013 0.000 2.638 147 S HA 0.954 5.423 4.470 -0.001 0.000 0.302 147 S C -0.293 174.273 174.600 -0.056 0.000 1.096 147 S CA -0.612 57.553 58.200 -0.059 0.000 0.953 147 S CB 2.360 65.572 63.200 0.019 0.000 1.107 147 S HN 0.853 nan 8.310 nan 0.000 0.503 148 G N -0.588 108.159 108.800 -0.088 0.000 2.721 148 G HA2 0.617 4.577 3.960 -0.001 0.000 0.296 148 G HA3 0.617 4.577 3.960 -0.001 0.000 0.296 148 G C -1.957 172.918 174.900 -0.042 0.000 1.383 148 G CA -0.683 44.397 45.100 -0.033 0.000 0.788 148 G HN 0.918 nan 8.290 nan 0.000 0.500 149 V N 0.491 120.437 119.914 0.054 0.000 2.588 149 V HA 0.480 4.599 4.120 -0.001 0.000 0.304 149 V C -0.831 175.418 176.094 0.258 0.000 1.042 149 V CA -0.698 61.651 62.300 0.082 0.000 0.877 149 V CB 1.503 33.399 31.823 0.122 0.000 0.996 149 V HN 0.761 nan 8.190 nan 0.000 0.425 150 H N 3.553 122.715 119.070 0.153 0.000 2.457 150 H HA 0.473 5.029 4.556 -0.001 0.000 0.335 150 H C -1.481 173.996 175.328 0.247 0.000 1.115 150 H CA -0.593 55.565 56.048 0.184 0.000 1.219 150 H CB 1.997 31.849 29.762 0.151 0.000 1.471 150 H HN 0.677 nan 8.280 nan 0.000 0.491 151 Y N 3.541 123.992 120.300 0.252 0.000 2.328 151 Y HA 0.264 4.813 4.550 -0.001 0.000 0.336 151 Y C -1.110 174.917 175.900 0.212 0.000 0.960 151 Y CA -0.907 57.313 58.100 0.201 0.000 1.134 151 Y CB 0.687 39.251 38.460 0.174 0.000 1.166 151 Y HN 0.609 nan 8.280 nan 0.000 0.464 152 N N 6.781 125.334 118.700 -0.245 0.000 2.362 152 N HA 0.424 5.163 4.740 -0.001 0.000 0.298 152 N C -1.911 173.415 175.510 -0.306 0.000 1.048 152 N CA -0.369 52.603 53.050 -0.130 0.000 0.858 152 N CB 2.407 40.868 38.487 -0.044 0.000 1.218 152 N HN 0.678 nan 8.380 nan 0.000 0.488 153 F N 0.779 120.569 119.950 -0.267 0.000 2.615 153 F HA 0.442 4.968 4.527 -0.001 0.000 0.312 153 F C -1.386 174.400 175.800 -0.024 0.000 1.119 153 F CA -0.559 57.296 58.000 -0.242 0.000 0.979 153 F CB 1.281 40.125 39.000 -0.259 0.000 1.266 153 F HN 0.434 nan 8.300 nan 0.000 0.444 154 S N 5.405 120.659 115.700 -0.745 0.000 2.540 154 S HA 0.736 5.205 4.470 -0.001 0.000 0.275 154 S C -1.225 172.953 174.600 -0.704 0.000 1.123 154 S CA -0.971 56.925 58.200 -0.506 0.000 0.907 154 S CB 1.726 64.872 63.200 -0.090 0.000 1.081 154 S HN 0.831 nan 8.310 nan 0.000 0.476 155 L N 2.665 123.642 121.223 -0.410 0.000 2.452 155 L HA 0.449 4.789 4.340 -0.001 0.000 0.267 155 L C -1.914 174.867 176.870 -0.150 0.000 1.188 155 L CA -1.713 52.875 54.840 -0.420 0.000 0.821 155 L CB 0.305 41.950 42.059 -0.691 0.000 1.102 155 L HN 0.501 nan 8.230 nan 0.000 0.470 156 P HA 0.125 nan 4.420 nan 0.000 0.281 156 P C 0.328 177.673 177.300 0.076 0.000 1.249 156 P CA -0.636 62.458 63.100 -0.010 0.000 0.810 156 P CB 0.923 32.610 31.700 -0.021 0.000 1.008 157 M N 1.652 121.351 119.600 0.166 0.000 2.195 157 M HA -0.179 4.300 4.480 -0.001 0.000 0.260 157 M C 2.016 178.432 176.300 0.194 0.000 1.066 157 M CA 1.937 57.396 55.300 0.265 0.000 1.089 157 M CB -2.187 30.525 32.600 0.187 0.000 1.377 157 M HN 0.510 nan 8.290 nan 0.000 0.411 158 A N -0.615 122.271 122.820 0.110 0.000 1.978 158 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 158 A C 2.127 179.757 177.584 0.077 0.000 1.170 158 A CA 1.452 53.539 52.037 0.084 0.000 0.636 158 A CB -1.069 17.964 19.000 0.055 0.000 0.810 158 A HN 0.454 nan 8.150 nan 0.000 0.448 159 F N -0.729 119.129 119.950 -0.154 0.000 2.102 159 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 159 F C 1.983 177.645 175.800 -0.229 0.000 1.105 159 F CA 1.952 59.788 58.000 -0.272 0.000 1.239 159 F CB -0.461 38.171 39.000 -0.613 0.000 0.991 159 F HN 0.417 nan 8.300 nan 0.000 0.474 160 W N 0.438 121.831 121.300 0.154 0.000 2.388 160 W HA -0.105 4.554 4.660 -0.001 0.000 0.294 160 W C 2.500 178.993 176.519 -0.043 0.000 1.212 160 W CA 0.893 58.241 57.345 0.005 0.000 1.271 160 W CB -0.820 28.674 29.460 0.055 0.000 1.126 160 W HN 0.033 nan 8.180 nan 0.000 0.535 161 Q N 0.423 120.341 119.800 0.197 0.000 2.124 161 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 161 Q C 2.456 178.501 176.000 0.074 0.000 0.977 161 Q CA 1.852 57.726 55.803 0.117 0.000 0.850 161 Q CB -0.563 28.237 28.738 0.104 0.000 0.901 161 Q HN 0.320 nan 8.270 nan 0.000 0.429 162 A N 0.788 123.643 122.820 0.059 0.000 2.015 162 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 162 A C 0.940 178.609 177.584 0.142 0.000 1.163 162 A CA 0.635 52.737 52.037 0.107 0.000 0.646 162 A CB -0.062 18.986 19.000 0.080 0.000 0.806 162 A HN 0.114 nan 8.150 nan 0.000 0.448 168 S N 2.989 118.695 115.700 0.009 0.000 2.617 168 S HA 0.940 5.409 4.470 -0.001 0.000 0.283 168 S C 0.884 175.487 174.600 0.005 0.000 1.189 168 S CA 0.021 58.228 58.200 0.010 0.000 1.036 168 S CB 1.500 64.705 63.200 0.010 0.000 1.014 168 S HN 1.578 nan 8.310 nan 0.000 0.522 169 G N 2.002 110.806 108.800 0.007 0.000 2.583 169 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.292 169 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.292 169 G C 1.103 176.003 174.900 -0.001 0.000 1.203 169 G CA 0.515 45.618 45.100 0.004 0.000 0.987 169 G HN 1.393 nan 8.290 nan 0.000 0.554 170 A N -0.750 122.069 122.820 -0.002 0.000 1.978 170 A HA -0.042 4.278 4.320 -0.001 0.000 0.220 170 A C 2.037 179.613 177.584 -0.012 0.000 1.170 170 A CA 2.542 54.577 52.037 -0.004 0.000 0.636 170 A CB -0.633 18.366 19.000 -0.001 0.000 0.810 170 A HN 0.697 nan 8.150 nan 0.000 0.448 171 D N 0.239 120.630 120.400 -0.015 0.000 2.116 171 D HA -0.162 4.478 4.640 -0.001 0.000 0.193 171 D C 2.285 178.558 176.300 -0.044 0.000 0.998 171 D CA 1.508 55.493 54.000 -0.025 0.000 0.836 171 D CB -0.468 40.321 40.800 -0.019 0.000 0.951 171 D HN 0.440 nan 8.370 nan 0.000 0.449 172 A N 2.126 124.923 122.820 -0.038 0.000 1.862 172 A HA -0.333 3.987 4.320 -0.001 0.000 0.217 172 A C 2.066 179.580 177.584 -0.116 0.000 1.251 172 A CA 3.016 55.015 52.037 -0.064 0.000 0.673 172 A CB -1.062 17.921 19.000 -0.027 0.000 0.843 172 A HN 0.320 nan 8.150 nan 0.000 0.458 173 K N -0.191 120.163 120.400 -0.076 0.000 2.148 173 K HA -0.333 3.987 4.320 -0.001 0.000 0.213 173 K C 1.776 178.323 176.600 -0.088 0.000 1.050 173 K CA 2.426 58.669 56.287 -0.073 0.000 0.932 173 K CB -0.357 32.128 32.500 -0.026 0.000 0.717 173 K HN 0.663 nan 8.250 nan 0.000 0.462 174 E N -0.025 120.135 120.200 -0.067 0.000 2.072 174 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 174 E C 2.140 178.676 176.600 -0.106 0.000 0.985 174 E CA 1.177 57.547 56.400 -0.050 0.000 0.801 174 E CB 0.133 29.820 29.700 -0.023 0.000 0.750 174 E HN 0.255 nan 8.360 nan 0.000 0.452 175 K N 0.624 120.926 120.400 -0.164 0.000 2.025 175 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 175 K C 2.179 178.456 176.600 -0.537 0.000 1.049 175 K CA 0.991 57.135 56.287 -0.238 0.000 0.933 175 K CB -0.440 31.956 32.500 -0.173 0.000 0.714 175 K HN 0.226 nan 8.250 nan 0.000 0.438 176 I N 1.199 121.314 120.570 -0.758 0.000 2.163 176 I HA -0.288 3.882 4.170 -0.001 0.000 0.243 176 I C 2.271 178.016 176.117 -0.620 0.000 1.085 176 I CA 1.187 61.743 61.300 -1.240 0.000 1.347 176 I CB -0.368 37.124 38.000 -0.845 0.000 1.044 176 I HN 0.037 nan 8.210 nan 0.000 0.408 177 S N 0.665 116.207 115.700 -0.263 0.000 2.370 177 S HA -0.180 4.289 4.470 -0.001 0.000 0.226 177 S C 2.232 176.831 174.600 -0.001 0.000 1.033 177 S CA 1.413 59.565 58.200 -0.081 0.000 1.011 177 S CB -0.360 62.858 63.200 0.030 0.000 0.852 177 S HN 0.560 nan 8.310 nan 0.000 0.457 178 A N 1.274 124.086 122.820 -0.013 0.000 1.930 178 A HA 0.096 4.416 4.320 -0.001 0.000 0.217 178 A C 2.297 179.930 177.584 0.083 0.000 1.175 178 A CA 1.660 53.759 52.037 0.104 0.000 0.627 178 A CB -1.261 17.761 19.000 0.037 0.000 0.815 178 A HN 0.521 nan 8.150 nan 0.000 0.443 179 G N -1.728 107.023 108.800 -0.082 0.000 2.402 179 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.216 179 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.216 179 G C 1.407 176.365 174.900 0.095 0.000 1.162 179 G CA 1.073 46.223 45.100 0.083 0.000 0.777 179 G HN 0.506 nan 8.290 nan 0.000 0.539 180 Y N -0.301 120.040 120.300 0.068 0.000 2.352 180 Y HA 0.115 4.665 4.550 -0.001 0.000 0.292 180 Y C 2.336 178.195 175.900 -0.067 0.000 1.136 180 Y CA 0.189 58.282 58.100 -0.011 0.000 1.227 180 Y CB -0.373 37.987 38.460 -0.166 0.000 0.991 180 Y HN 0.166 nan 8.280 nan 0.000 0.545 181 F N -0.359 119.700 119.950 0.182 0.000 2.259 181 F HA -0.063 4.464 4.527 -0.001 0.000 0.298 181 F C 2.529 178.414 175.800 0.141 0.000 1.088 181 F CA 0.999 59.087 58.000 0.146 0.000 1.358 181 F CB -0.516 38.563 39.000 0.131 0.000 1.040 181 F HN -0.088 nan 8.300 nan 0.000 0.505 182 R N 0.331 121.011 120.500 0.299 0.000 2.083 182 R HA -0.149 4.191 4.340 -0.001 0.000 0.237 182 R C 2.131 178.536 176.300 0.175 0.000 1.137 182 R CA 1.789 58.008 56.100 0.197 0.000 0.951 182 R CB -0.705 29.675 30.300 0.134 0.000 0.851 182 R HN 0.149 nan 8.270 nan 0.000 0.434 183 V N 1.538 121.559 119.914 0.177 0.000 2.282 183 V HA -0.296 3.823 4.120 -0.001 0.000 0.249 183 V C 2.423 178.621 176.094 0.174 0.000 1.057 183 V CA 2.137 64.529 62.300 0.153 0.000 1.032 183 V CB -0.360 31.595 31.823 0.220 0.000 0.645 183 V HN 0.362 nan 8.190 nan 0.000 0.447 184 I N -0.745 119.922 120.570 0.163 0.000 2.226 184 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 184 I C 2.736 179.014 176.117 0.269 0.000 1.100 184 I CA 1.558 62.927 61.300 0.115 0.000 1.374 184 I CB -0.453 37.531 38.000 -0.027 0.000 1.057 184 I HN 0.227 nan 8.210 nan 0.000 0.413 185 R N 0.510 121.174 120.500 0.273 0.000 2.096 185 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 185 R C 2.028 178.517 176.300 0.314 0.000 1.127 185 R CA 1.299 57.573 56.100 0.290 0.000 0.968 185 R CB -0.410 30.030 30.300 0.235 0.000 0.861 185 R HN 0.411 nan 8.270 nan 0.000 0.440 186 N N 0.116 118.991 118.700 0.291 0.000 2.270 186 N HA -0.157 4.583 4.740 -0.001 0.000 0.181 186 N C 1.487 177.263 175.510 0.443 0.000 1.016 186 N CA 0.903 54.164 53.050 0.351 0.000 0.870 186 N CB -0.235 38.398 38.487 0.244 0.000 0.979 186 N HN 0.262 nan 8.380 nan 0.000 0.431 187 Y N 0.499 120.957 120.300 0.262 0.000 2.145 187 Y HA -0.243 4.306 4.550 -0.001 0.000 0.286 187 Y C 1.874 178.000 175.900 0.377 0.000 1.145 187 Y CA 1.593 59.886 58.100 0.323 0.000 1.148 187 Y CB -0.468 38.093 38.460 0.168 0.000 0.981 187 Y HN 0.002 nan 8.280 nan 0.000 0.507 188 Y N 0.057 120.638 120.300 0.467 0.000 2.224 188 Y HA -0.212 4.337 4.550 -0.001 0.000 0.289 188 Y C 2.573 178.703 175.900 0.383 0.000 1.146 188 Y CA 1.910 60.258 58.100 0.414 0.000 1.182 188 Y CB -0.278 38.314 38.460 0.220 0.000 0.983 188 Y HN 0.036 nan 8.280 nan 0.000 0.524 189 R N -1.634 119.003 120.500 0.228 0.000 2.093 189 R HA -0.046 4.293 4.340 -0.001 0.000 0.224 189 R C 0.714 176.746 176.300 -0.446 0.000 1.101 189 R CA 1.450 57.397 56.100 -0.255 0.000 0.979 189 R CB -0.127 29.682 30.300 -0.818 0.000 0.877 189 R HN 0.262 nan 8.270 nan 0.000 0.441 190 F N -2.464 117.599 119.950 0.188 0.000 2.746 190 F HA 0.337 4.864 4.527 -0.001 0.000 0.320 190 F C 1.721 177.004 175.800 -0.862 0.000 1.097 190 F CA -0.353 57.491 58.000 -0.259 0.000 1.195 190 F CB 0.415 39.439 39.000 0.040 0.000 1.056 190 F HN -0.034 nan 8.300 nan 0.000 0.562 191 G N 0.862 109.374 108.800 -0.480 0.000 2.679 191 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.212 191 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.212 191 G C 1.288 175.347 174.900 -1.401 0.000 1.137 191 G CA 0.273 44.859 45.100 -0.856 0.000 0.787 191 G HN 0.603 nan 8.290 nan 0.000 0.534 192 W N 0.022 120.410 121.300 -1.520 0.000 2.468 192 W HA -0.041 4.619 4.660 -0.001 0.000 0.262 192 W C 1.456 177.589 176.519 -0.644 0.000 1.241 192 W CA 0.398 56.871 57.345 -1.453 0.000 1.232 192 W CB -1.046 27.741 29.460 -1.121 0.000 1.124 192 W HN 0.078 nan 8.180 nan 0.000 0.597 193 V N 2.381 121.702 119.914 -0.989 0.000 2.594 193 V HA -0.285 3.835 4.120 -0.001 0.000 0.253 193 V C 2.205 178.075 176.094 -0.373 0.000 1.069 193 V CA 1.812 63.762 62.300 -0.582 0.000 1.082 193 V CB -0.351 30.966 31.823 -0.844 0.000 0.680 193 V HN 0.145 nan 8.190 nan 0.000 0.469 194 I N 1.105 121.426 120.570 -0.415 0.000 2.113 194 I HA -0.104 4.065 4.170 -0.001 0.000 0.238 194 I C 0.063 176.124 176.117 -0.093 0.000 1.070 194 I CA 1.881 63.071 61.300 -0.183 0.000 1.332 194 I CB -1.597 36.415 38.000 0.020 0.000 1.044 194 I HN 0.345 nan 8.210 nan 0.000 0.402 195 P HA -0.232 nan 4.420 nan 0.000 0.218 195 P C 1.562 178.861 177.300 -0.002 0.000 1.149 195 P CA 1.642 64.781 63.100 0.066 0.000 0.817 195 P CB -0.226 31.574 31.700 0.166 0.000 0.785 196 Y N 1.293 121.524 120.300 -0.115 0.000 2.081 196 Y HA -0.207 4.343 4.550 -0.001 0.000 0.280 196 Y C 2.395 178.093 175.900 -0.337 0.000 1.163 196 Y CA 1.742 59.761 58.100 -0.136 0.000 1.135 196 Y CB -1.133 37.316 38.460 -0.018 0.000 0.970 196 Y HN -0.240 nan 8.280 nan 0.000 0.498 197 L N -1.958 118.909 121.223 -0.593 0.000 2.156 197 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 197 L C 1.110 177.292 176.870 -1.147 0.000 1.095 197 L CA 0.995 55.166 54.840 -1.115 0.000 0.770 197 L CB -0.245 40.759 42.059 -1.758 0.000 0.914 197 L HN 0.206 nan 8.230 nan 0.000 0.439 198 F N -1.137 118.477 119.950 -0.559 0.000 2.856 198 F HA 0.325 4.851 4.527 -0.001 0.000 0.338 198 F C 1.472 177.156 175.800 -0.194 0.000 1.100 198 F CA -1.013 56.562 58.000 -0.708 0.000 1.150 198 F CB -0.692 37.959 39.000 -0.581 0.000 1.101 198 F HN -0.180 nan 8.300 nan 0.000 0.548 199 G N 0.936 109.764 108.800 0.046 0.000 2.321 199 G HA2 0.322 4.282 3.960 -0.001 0.000 0.237 199 G HA3 0.322 4.282 3.960 -0.001 0.000 0.237 199 G C 0.346 175.341 174.900 0.159 0.000 1.282 199 G CA 0.509 45.676 45.100 0.112 0.000 0.886 199 G HN 0.405 nan 8.290 nan 0.000 0.528 200 A N 1.593 124.502 122.820 0.149 0.000 2.843 200 A HA 0.577 4.896 4.320 -0.001 0.000 0.248 200 A C 0.551 178.148 177.584 0.022 0.000 0.904 200 A CA 0.273 52.371 52.037 0.103 0.000 1.091 200 A CB 0.183 19.241 19.000 0.096 0.000 1.208 200 A HN 1.559 nan 8.150 nan 0.000 0.476 201 S N -0.598 115.128 115.700 0.043 0.000 2.486 201 S HA 0.366 4.835 4.470 -0.001 0.000 0.144 201 S C -2.500 172.134 174.600 0.056 0.000 1.542 201 S CA -0.695 57.519 58.200 0.024 0.000 1.262 201 S CB 0.884 64.096 63.200 0.021 0.000 1.462 201 S HN 0.146 nan 8.310 nan 0.000 0.381 202 P HA 0.360 nan 4.420 nan 0.000 0.249 202 P C 0.271 177.670 177.300 0.164 0.000 1.229 202 P CA 0.353 63.514 63.100 0.102 0.000 0.788 202 P CB 0.127 31.869 31.700 0.070 0.000 1.072 203 A N 0.432 123.325 122.820 0.122 0.000 2.498 203 A HA 0.794 5.114 4.320 -0.001 0.000 0.298 203 A C -0.576 177.056 177.584 0.080 0.000 1.075 203 A CA -0.825 51.316 52.037 0.173 0.000 0.714 203 A CB 1.298 20.371 19.000 0.121 0.000 1.299 203 A HN 0.026 nan 8.150 nan 0.000 0.407 204 I N -0.827 119.789 120.570 0.076 0.000 2.969 204 I HA 0.702 4.871 4.170 -0.001 0.000 0.307 204 I C 0.167 176.265 176.117 -0.031 0.000 1.149 204 I CA -0.802 60.450 61.300 -0.081 0.000 1.008 204 I CB 2.092 39.981 38.000 -0.185 0.000 1.232 204 I HN 0.661 nan 8.210 nan 0.000 0.435 205 S N 1.493 117.171 115.700 -0.038 0.000 2.632 205 S HA 0.216 4.686 4.470 -0.001 0.000 0.267 205 S C 1.118 175.683 174.600 -0.058 0.000 1.276 205 S CA 0.061 58.267 58.200 0.011 0.000 0.998 205 S CB 1.481 64.691 63.200 0.017 0.000 0.953 205 S HN 0.830 nan 8.310 nan 0.000 0.547 206 S N 2.065 117.685 115.700 -0.134 0.000 2.383 206 S HA -0.167 4.302 4.470 -0.001 0.000 0.229 206 S C 1.918 176.378 174.600 -0.235 0.000 1.030 206 S CA 1.362 59.340 58.200 -0.371 0.000 1.002 206 S CB -1.421 61.675 63.200 -0.173 0.000 0.829 206 S HN 0.784 nan 8.310 nan 0.000 0.467 207 S N 1.781 117.426 115.700 -0.092 0.000 2.413 207 S HA -0.125 4.344 4.470 -0.001 0.000 0.237 207 S C 1.161 175.630 174.600 -0.217 0.000 1.044 207 S CA 1.589 59.704 58.200 -0.141 0.000 1.024 207 S CB -0.648 62.463 63.200 -0.148 0.000 0.829 207 S HN 0.606 nan 8.310 nan 0.000 0.475 208 F N 1.082 120.915 119.950 -0.195 0.000 2.797 208 F HA 0.424 4.950 4.527 -0.001 0.000 0.302 208 F C 0.936 176.619 175.800 -0.194 0.000 1.130 208 F CA -0.012 57.893 58.000 -0.159 0.000 1.387 208 F CB -0.387 38.540 39.000 -0.121 0.000 1.107 208 F HN 0.146 nan 8.300 nan 0.000 0.577 216 L N 4.078 125.350 121.223 0.081 0.000 2.439 216 L HA 0.327 4.666 4.340 -0.001 0.000 0.269 216 L C -2.298 174.478 176.870 -0.156 0.000 1.179 216 L CA -1.425 53.336 54.840 -0.130 0.000 0.828 216 L CB -0.193 41.615 42.059 -0.419 0.000 1.106 216 L HN 0.248 nan 8.230 nan 0.000 0.467 217 P HA 0.042 nan 4.420 nan 0.000 0.246 217 P C -0.491 176.706 177.300 -0.172 0.000 1.675 217 P CA 0.035 63.059 63.100 -0.126 0.000 0.908 217 P CB -0.478 31.159 31.700 -0.105 0.000 1.890 218 F N 0.960 120.871 119.950 -0.064 0.000 2.539 218 F HA 0.049 4.576 4.527 -0.001 0.000 0.340 218 F C 1.577 177.190 175.800 -0.313 0.000 1.185 218 F CA 0.578 58.489 58.000 -0.148 0.000 1.333 218 F CB 0.419 39.396 39.000 -0.039 0.000 1.152 218 F HN 0.049 nan 8.300 nan 0.000 0.602 219 E N 0.767 120.785 120.200 -0.304 0.000 2.202 219 E HA 0.376 4.725 4.350 -0.001 0.000 0.272 219 E C -0.601 175.695 176.600 -0.507 0.000 0.951 219 E CA -0.679 55.401 56.400 -0.533 0.000 0.813 219 E CB 2.042 31.106 29.700 -1.061 0.000 1.151 219 E HN 0.248 nan 8.360 nan 0.000 0.398 220 K N 0.157 120.322 120.400 -0.391 0.000 2.280 220 K HA 0.767 5.087 4.320 -0.001 0.000 0.234 220 K C 0.130 176.651 176.600 -0.130 0.000 1.028 220 K CA -0.757 55.283 56.287 -0.410 0.000 0.882 220 K CB 1.815 34.019 32.500 -0.493 0.000 1.194 220 K HN 0.868 nan 8.250 nan 0.000 0.458 226 Y N 4.373 124.681 120.300 0.012 0.000 2.334 226 Y HA 0.726 5.275 4.550 -0.001 0.000 0.328 226 Y C -0.344 175.694 175.900 0.230 0.000 1.130 226 Y CA -0.366 57.715 58.100 -0.031 0.000 1.163 226 Y CB 1.023 39.209 38.460 -0.458 0.000 1.207 226 Y HN 0.570 nan 8.280 nan 0.000 0.471 227 Y N -0.461 120.056 120.300 0.361 0.000 2.689 227 Y HA 0.798 5.348 4.550 -0.001 0.000 0.333 227 Y C -2.351 173.711 175.900 0.270 0.000 1.208 227 Y CA -1.884 56.409 58.100 0.321 0.000 1.055 227 Y CB 1.028 39.564 38.460 0.127 0.000 1.304 227 Y HN 0.396 nan 8.280 nan 0.000 0.455 228 L N 3.004 124.402 121.223 0.292 0.000 2.346 228 L HA 0.516 4.856 4.340 -0.001 0.000 0.276 228 L C -1.717 175.237 176.870 0.140 0.000 1.006 228 L CA -2.117 52.746 54.840 0.037 0.000 0.817 228 L CB 2.631 44.639 42.059 -0.085 0.000 1.272 228 L HN 0.520 nan 8.230 nan 0.000 0.421 229 P HA -0.149 nan 4.420 nan 0.000 0.217 229 P C 0.493 177.572 177.300 -0.369 0.000 1.150 229 P CA 1.465 64.426 63.100 -0.231 0.000 0.832 229 P CB 0.125 31.456 31.700 -0.615 0.000 0.787 230 Y N -0.738 119.608 120.300 0.077 0.000 2.555 230 Y HA 0.515 5.064 4.550 -0.001 0.000 0.259 230 Y C 1.346 177.276 175.900 0.050 0.000 1.179 230 Y CA -1.142 56.989 58.100 0.052 0.000 1.230 230 Y CB -0.783 37.701 38.460 0.040 0.000 1.146 230 Y HN -0.101 nan 8.280 nan 0.000 0.526 231 A N 0.508 123.418 122.820 0.149 0.000 2.425 231 A HA 0.371 4.691 4.320 -0.001 0.000 0.242 231 A C 1.367 179.015 177.584 0.106 0.000 1.077 231 A CA 0.654 52.765 52.037 0.123 0.000 0.781 231 A CB 0.293 19.360 19.000 0.111 0.000 1.020 231 A HN 0.438 nan 8.150 nan 0.000 0.494 232 T N -1.841 112.775 114.554 0.103 0.000 3.111 232 T HA 0.261 4.611 4.350 -0.001 0.000 0.236 232 T C 0.780 175.537 174.700 0.094 0.000 0.984 232 T CA 0.846 62.992 62.100 0.075 0.000 1.195 232 T CB -0.086 68.820 68.868 0.064 0.000 0.929 232 T HN 0.881 nan 8.240 nan 0.000 0.431 233 S N 0.426 116.199 115.700 0.123 0.000 2.389 233 S HA 0.493 4.963 4.470 -0.001 0.000 0.201 233 S C 0.607 175.290 174.600 0.137 0.000 1.422 233 S CA -0.686 57.593 58.200 0.132 0.000 1.216 233 S CB -0.195 63.104 63.200 0.164 0.000 1.130 233 S HN 0.427 nan 8.310 nan 0.000 0.465 234 L N 3.088 124.380 121.223 0.116 0.000 2.275 234 L HA 0.006 4.346 4.340 -0.001 0.000 0.215 234 L C 2.675 179.603 176.870 0.097 0.000 1.119 234 L CA 0.910 55.821 54.840 0.118 0.000 0.790 234 L CB -0.315 41.819 42.059 0.125 0.000 0.919 234 L HN 0.606 nan 8.230 nan 0.000 0.443 235 R N 1.154 121.702 120.500 0.080 0.000 2.159 235 R HA -0.155 4.185 4.340 -0.001 0.000 0.237 235 R C 1.845 178.227 176.300 0.137 0.000 1.131 235 R CA 1.333 57.483 56.100 0.084 0.000 0.982 235 R CB -0.159 30.187 30.300 0.078 0.000 0.868 235 R HN 0.389 nan 8.270 nan 0.000 0.453 236 L N 1.318 122.637 121.223 0.159 0.000 2.591 236 L HA 0.112 4.451 4.340 -0.001 0.000 0.228 236 L C 1.183 178.151 176.870 0.163 0.000 1.133 236 L CA -0.077 54.871 54.840 0.181 0.000 0.880 236 L CB -0.028 42.176 42.059 0.242 0.000 1.033 236 L HN 0.232 nan 8.230 nan 0.000 0.450 237 S N -1.410 114.381 115.700 0.150 0.000 2.625 237 S HA 0.059 4.528 4.470 -0.001 0.000 0.262 237 S C 0.868 175.543 174.600 0.126 0.000 1.223 237 S CA -0.505 57.780 58.200 0.142 0.000 0.993 237 S CB 0.745 64.032 63.200 0.144 0.000 1.051 237 S HN 0.056 nan 8.310 nan 0.000 0.562 238 D N 0.272 120.745 120.400 0.122 0.000 2.264 238 D HA 0.032 4.671 4.640 -0.001 0.000 0.208 238 D C 1.433 177.805 176.300 0.119 0.000 0.966 238 D CA 0.819 54.885 54.000 0.111 0.000 0.864 238 D CB -0.400 40.464 40.800 0.107 0.000 0.933 238 D HN 0.480 nan 8.370 nan 0.000 0.499 239 L N -0.639 120.670 121.223 0.144 0.000 2.592 239 L HA 0.265 4.605 4.340 -0.001 0.000 0.227 239 L C 1.524 178.496 176.870 0.170 0.000 1.127 239 L CA -0.243 54.697 54.840 0.166 0.000 0.884 239 L CB 0.183 42.357 42.059 0.192 0.000 1.065 239 L HN -0.104 nan 8.230 nan 0.000 0.457 240 G N -1.861 107.016 108.800 0.129 0.000 2.890 240 G HA2 0.073 4.032 3.960 -0.001 0.000 0.189 240 G HA3 0.073 4.032 3.960 -0.001 0.000 0.189 240 G C -0.987 173.981 174.900 0.114 0.000 1.342 240 G CA -0.474 44.699 45.100 0.122 0.000 1.026 240 G HN -0.049 nan 8.290 nan 0.000 0.579 241 Y N 2.047 122.343 120.300 -0.008 0.000 2.990 241 Y HA 0.446 4.995 4.550 -0.001 0.000 0.360 241 Y C 0.998 176.848 175.900 -0.084 0.000 1.130 241 Y CA 0.641 58.680 58.100 -0.102 0.000 2.047 241 Y CB -0.958 37.416 38.460 -0.144 0.000 2.189 241 Y HN 0.621 nan 8.280 nan 0.000 0.406 242 T N -0.094 114.372 114.554 -0.147 0.000 2.906 242 T HA 0.801 5.150 4.350 -0.001 0.000 0.295 242 T C -0.307 174.344 174.700 -0.081 0.000 1.061 242 T CA -0.179 61.897 62.100 -0.040 0.000 1.000 242 T CB 0.967 69.862 68.868 0.046 0.000 1.103 242 T HN 0.469 nan 8.240 nan 0.000 0.486 248 N N 1.438 120.155 118.700 0.028 0.000 2.799 248 N HA 0.331 5.071 4.740 -0.001 0.000 0.202 248 N C 1.323 176.834 175.510 0.001 0.000 1.502 248 N CA 1.139 54.197 53.050 0.012 0.000 0.957 248 N CB -0.928 37.563 38.487 0.007 0.000 1.148 248 N HN 0.630 nan 8.380 nan 0.000 0.455 249 L N -1.560 119.664 121.223 0.002 0.000 2.477 249 L HA 0.218 4.558 4.340 -0.001 0.000 0.220 249 L C 2.151 178.995 176.870 -0.043 0.000 1.106 249 L CA 0.729 55.559 54.840 -0.016 0.000 0.851 249 L CB 0.057 42.112 42.059 -0.007 0.000 0.994 249 L HN 0.518 nan 8.230 nan 0.000 0.462 250 G N 1.241 110.015 108.800 -0.042 0.000 2.153 250 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.252 250 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.252 250 G C 0.273 175.107 174.900 -0.110 0.000 0.994 250 G CA -0.028 45.035 45.100 -0.063 0.000 0.698 250 G HN 0.306 nan 8.290 nan 0.000 0.521 251 I N 2.040 122.530 120.570 -0.133 0.000 2.416 251 I HA 0.380 4.550 4.170 -0.001 0.000 0.288 251 I C 1.223 177.111 176.117 -0.383 0.000 1.051 251 I CA 0.525 61.679 61.300 -0.243 0.000 1.375 251 I CB 0.950 38.821 38.000 -0.216 0.000 1.407 251 I HN 0.337 nan 8.210 nan 0.000 0.516 252 T N 2.441 116.724 114.554 -0.453 0.000 2.927 252 T HA 0.574 4.924 4.350 -0.001 0.000 0.286 252 T C -0.362 173.885 174.700 -0.754 0.000 1.040 252 T CA -0.543 61.259 62.100 -0.497 0.000 1.010 252 T CB 1.565 70.306 68.868 -0.212 0.000 1.177 252 T HN 0.259 nan 8.240 nan 0.000 0.546 253 F N 0.986 120.901 119.950 -0.058 0.000 2.761 253 F HA 0.449 4.976 4.527 -0.001 0.000 0.367 253 F C 1.143 176.733 175.800 -0.349 0.000 1.386 253 F CA -1.007 56.904 58.000 -0.149 0.000 1.177 253 F CB 0.046 39.151 39.000 0.176 0.000 1.092 253 F HN 0.447 nan 8.300 nan 0.000 0.517 254 N N 0.548 119.042 118.700 -0.343 0.000 2.368 254 N HA 0.039 4.778 4.740 -0.001 0.000 0.178 254 N C -0.355 174.941 175.510 -0.358 0.000 1.076 254 N CA 0.518 53.427 53.050 -0.235 0.000 0.889 254 N CB 0.734 39.150 38.487 -0.118 0.000 1.040 254 N HN 0.442 nan 8.380 nan 0.000 0.463 255 D N -0.723 119.290 120.400 -0.645 0.000 2.795 255 D HA 0.056 4.696 4.640 -0.001 0.000 0.206 255 D C 0.500 176.612 176.300 -0.313 0.000 1.278 255 D CA -0.517 53.279 54.000 -0.340 0.000 0.839 255 D CB 0.783 41.509 40.800 -0.123 0.000 1.700 255 D HN -0.195 nan 8.370 nan 0.000 0.549 256 L N 4.398 125.670 121.223 0.082 0.000 1.997 256 L HA -0.121 4.219 4.340 -0.001 0.000 0.216 256 L C 1.494 178.512 176.870 0.247 0.000 1.074 256 L CA 1.850 56.931 54.840 0.401 0.000 0.763 256 L CB -0.758 41.547 42.059 0.410 0.000 0.890 256 L HN 0.760 nan 8.230 nan 0.000 0.434 257 Y N 0.398 120.744 120.300 0.077 0.000 2.097 257 Y HA -0.326 4.223 4.550 -0.001 0.000 0.282 257 Y C 2.701 178.600 175.900 -0.002 0.000 1.152 257 Y CA 2.336 60.458 58.100 0.036 0.000 1.136 257 Y CB -0.232 38.233 38.460 0.009 0.000 0.975 257 Y HN 0.381 nan 8.280 nan 0.000 0.498 258 E N -1.328 118.957 120.200 0.142 0.000 2.085 258 E HA -0.321 4.029 4.350 -0.001 0.000 0.194 258 E C 2.001 178.564 176.600 -0.062 0.000 0.994 258 E CA 1.549 57.958 56.400 0.015 0.000 0.801 258 E CB -0.452 29.219 29.700 -0.048 0.000 0.743 258 E HN 0.636 nan 8.360 nan 0.000 0.453 259 Y N 0.398 120.593 120.300 -0.175 0.000 2.114 259 Y HA -0.241 4.309 4.550 -0.001 0.000 0.284 259 Y C 2.031 177.871 175.900 -0.100 0.000 1.143 259 Y CA 1.522 59.521 58.100 -0.168 0.000 1.135 259 Y CB -0.427 38.015 38.460 -0.029 0.000 0.980 259 Y HN -0.136 nan 8.280 nan 0.000 0.499 260 V N 0.827 120.664 119.914 -0.129 0.000 2.343 260 V HA -0.330 3.789 4.120 -0.001 0.000 0.247 260 V C 2.730 178.647 176.094 -0.294 0.000 1.051 260 V CA 1.779 63.928 62.300 -0.250 0.000 1.036 260 V CB -1.686 30.039 31.823 -0.163 0.000 0.654 260 V HN 0.602 nan 8.190 nan 0.000 0.451 261 A N 0.674 123.340 122.820 -0.256 0.000 1.883 261 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 261 A C 2.451 179.925 177.584 -0.183 0.000 1.186 261 A CA 2.161 54.086 52.037 -0.188 0.000 0.624 261 A CB -1.349 17.599 19.000 -0.086 0.000 0.822 261 A HN 0.533 nan 8.150 nan 0.000 0.444 262 G N -0.492 108.175 108.800 -0.221 0.000 2.418 262 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.217 262 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.217 262 G C 1.486 176.234 174.900 -0.253 0.000 1.158 262 G CA 1.267 46.232 45.100 -0.225 0.000 0.771 262 G HN 0.494 nan 8.290 nan 0.000 0.545 263 L N 0.438 121.438 121.223 -0.372 0.000 2.072 263 L HA 0.178 4.518 4.340 -0.001 0.000 0.205 263 L C 2.630 179.383 176.870 -0.195 0.000 1.079 263 L CA 1.802 56.446 54.840 -0.326 0.000 0.752 263 L CB -0.501 41.269 42.059 -0.482 0.000 0.906 263 L HN 0.092 nan 8.230 nan 0.000 0.436 264 K N -0.869 119.419 120.400 -0.188 0.000 2.147 264 K HA -0.220 4.099 4.320 -0.001 0.000 0.205 264 K C 2.128 178.668 176.600 -0.099 0.000 1.049 264 K CA 1.522 57.733 56.287 -0.127 0.000 0.936 264 K CB -0.115 32.307 32.500 -0.129 0.000 0.722 264 K HN 0.493 nan 8.250 nan 0.000 0.446 265 Q N 0.234 119.970 119.800 -0.107 0.000 2.119 265 Q HA -0.119 4.220 4.340 -0.001 0.000 0.201 265 Q C 1.904 177.868 176.000 -0.061 0.000 0.972 265 Q CA 1.277 57.033 55.803 -0.077 0.000 0.847 265 Q CB 0.009 28.700 28.738 -0.078 0.000 0.903 265 Q HN 0.328 nan 8.270 nan 0.000 0.433 266 A N 1.074 123.851 122.820 -0.072 0.000 1.968 266 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 266 A C 1.951 179.523 177.584 -0.019 0.000 1.169 266 A CA 1.169 53.181 52.037 -0.042 0.000 0.638 266 A CB -0.741 18.230 19.000 -0.047 0.000 0.812 266 A HN 0.649 nan 8.150 nan 0.000 0.446 267 I N -3.640 116.912 120.570 -0.030 0.000 2.676 267 I HA 0.003 4.173 4.170 -0.001 0.000 0.259 267 I C 1.660 177.773 176.117 -0.007 0.000 1.194 267 I CA 1.615 62.908 61.300 -0.011 0.000 1.473 267 I CB -0.117 37.872 38.000 -0.018 0.000 1.096 267 I HN 0.056 nan 8.210 nan 0.000 0.443 268 K N 0.841 121.229 120.400 -0.020 0.000 2.404 268 K HA 0.168 4.487 4.320 -0.001 0.000 0.194 268 K C 0.032 176.626 176.600 -0.009 0.000 1.023 268 K CA 0.048 56.325 56.287 -0.018 0.000 1.094 268 K CB 0.356 32.839 32.500 -0.029 0.000 0.841 268 K HN 0.255 nan 8.250 nan 0.000 0.523 269 T N 4.148 118.700 114.554 -0.004 0.000 2.729 269 T HA 0.174 4.524 4.350 -0.001 0.000 0.296 269 T C -2.579 172.133 174.700 0.021 0.000 0.928 269 T CA -1.560 60.541 62.100 0.002 0.000 1.045 269 T CB 1.219 70.085 68.868 -0.004 0.000 0.902 269 T HN 0.016 nan 8.240 nan 0.000 0.500 270 P HA 0.222 nan 4.420 nan 0.000 0.275 270 P C -0.641 176.671 177.300 0.021 0.000 1.227 270 P CA -0.455 62.661 63.100 0.027 0.000 0.781 270 P CB 0.761 32.469 31.700 0.013 0.000 0.906 271 S N 0.959 116.683 115.700 0.040 0.000 2.449 271 S HA 0.181 4.650 4.470 -0.001 0.000 0.310 271 S C 1.098 175.666 174.600 -0.054 0.000 1.096 271 S CA -0.537 57.643 58.200 -0.033 0.000 1.095 271 S CB 0.934 64.102 63.200 -0.053 0.000 1.007 271 S HN 0.514 nan 8.310 nan 0.000 0.474 272 E N 3.194 123.342 120.200 -0.088 0.000 2.047 272 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 272 E C 1.634 178.176 176.600 -0.096 0.000 0.987 272 E CA 1.406 57.765 56.400 -0.068 0.000 0.799 272 E CB -0.254 29.410 29.700 -0.060 0.000 0.752 272 E HN 0.904 nan 8.360 nan 0.000 0.449 273 E N -0.787 119.295 120.200 -0.198 0.000 2.114 273 E HA -0.254 4.095 4.350 -0.001 0.000 0.199 273 E C 1.696 178.217 176.600 -0.131 0.000 1.008 273 E CA 1.585 57.846 56.400 -0.232 0.000 0.810 273 E CB -0.128 29.322 29.700 -0.417 0.000 0.739 273 E HN 0.410 nan 8.360 nan 0.000 0.456 274 Y N -0.361 119.914 120.300 -0.041 0.000 2.337 274 Y HA 0.117 4.666 4.550 -0.001 0.000 0.293 274 Y C 2.271 178.148 175.900 -0.039 0.000 1.123 274 Y CA 0.545 58.612 58.100 -0.055 0.000 1.201 274 Y CB -0.900 37.524 38.460 -0.060 0.000 1.011 274 Y HN 0.127 nan 8.280 nan 0.000 0.545 275 A N 0.443 123.330 122.820 0.110 0.000 2.024 275 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 275 A C 2.113 179.721 177.584 0.039 0.000 1.164 275 A CA 1.523 53.595 52.037 0.058 0.000 0.643 275 A CB -0.511 18.506 19.000 0.030 0.000 0.806 275 A HN 0.378 nan 8.150 nan 0.000 0.451 276 K N -0.816 119.604 120.400 0.033 0.000 2.486 276 K HA 0.153 4.473 4.320 -0.001 0.000 0.194 276 K C 1.263 177.878 176.600 0.025 0.000 1.033 276 K CA 0.551 56.849 56.287 0.018 0.000 1.004 276 K CB -0.108 32.393 32.500 0.002 0.000 0.798 276 K HN 0.546 nan 8.250 nan 0.000 0.495 277 I N 0.427 121.022 120.570 0.042 0.000 2.716 277 I HA -0.063 4.107 4.170 -0.001 0.000 0.259 277 I C 0.909 177.036 176.117 0.017 0.000 1.172 277 I CA 0.407 61.723 61.300 0.028 0.000 1.478 277 I CB 0.063 38.080 38.000 0.029 0.000 1.104 277 I HN 0.234 nan 8.210 nan 0.000 0.439 278 G N -0.209 108.604 108.800 0.022 0.000 2.699 278 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.686 278 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.686 278 G C 0.097 175.005 174.900 0.014 0.000 1.301 278 G CA -0.320 44.789 45.100 0.016 0.000 0.816 278 G HN 0.167 nan 8.290 nan 0.000 0.595 279 I N -1.462 119.116 120.570 0.014 0.000 3.035 279 I HA 0.843 5.012 4.170 -0.001 0.000 0.271 279 I C 1.294 177.421 176.117 0.016 0.000 1.190 279 I CA 2.787 64.095 61.300 0.014 0.000 1.472 279 I CB -1.123 36.885 38.000 0.014 0.000 1.116 279 I HN 2.426 nan 8.210 nan 0.000 0.443 280 E N 0.168 120.377 120.200 0.015 0.000 2.451 280 E HA 0.617 4.967 4.350 -0.001 0.000 0.295 280 E C -0.885 175.725 176.600 0.016 0.000 0.966 280 E CA -0.574 55.838 56.400 0.019 0.000 0.808 280 E CB 0.561 nan 29.700 nan 0.000 1.242 280 E HN 0.553 nan 8.360 nan 0.000 0.412 281 K N 0.673 121.082 120.400 0.015 0.000 2.450 281 K HA 0.549 4.868 4.320 -0.001 0.000 0.257 281 K C 0.349 176.957 176.600 0.013 0.000 0.953 281 K CA 0.735 57.029 56.287 0.012 0.000 0.844 281 K CB 1.073 33.579 32.500 0.009 0.000 1.103 281 K HN 1.304 nan 8.250 nan 0.000 0.429 282 D N 2.349 122.756 120.400 0.013 0.000 2.800 282 D HA -0.146 4.493 4.640 -0.001 0.000 0.232 282 D C 0.780 177.090 176.300 0.017 0.000 1.137 282 D CA 1.319 55.327 54.000 0.013 0.000 0.718 282 D CB -2.210 38.596 40.800 0.010 0.000 1.084 282 D HN 1.162 nan 8.370 nan 0.000 0.432 283 G N -2.988 105.825 108.800 0.021 0.000 2.184 283 G HA2 0.286 4.246 3.960 -0.001 0.000 0.264 283 G HA3 0.286 4.246 3.960 -0.001 0.000 0.264 283 G C 0.700 175.623 174.900 0.037 0.000 0.975 283 G CA 1.796 46.913 45.100 0.028 0.000 0.642 283 G HN 2.248 nan 8.290 nan 0.000 0.536 284 K N 0.221 120.641 120.400 0.033 0.000 2.262 284 K HA 0.802 5.121 4.320 -0.001 0.000 0.282 284 K C 0.322 176.948 176.600 0.045 0.000 1.066 284 K CA -0.057 56.255 56.287 0.040 0.000 0.901 284 K CB 0.657 33.174 32.500 0.028 0.000 1.089 284 K HN 0.708 nan 8.250 nan 0.000 0.476 285 R N 2.987 123.527 120.500 0.068 0.000 2.399 285 R HA 0.136 4.475 4.340 -0.001 0.000 0.324 285 R C 0.424 176.756 176.300 0.053 0.000 1.030 285 R CA -0.256 55.886 56.100 0.070 0.000 0.984 285 R CB -0.390 29.980 30.300 0.117 0.000 0.961 285 R HN 0.780 nan 8.270 nan 0.000 0.433 286 L N 3.800 125.040 121.223 0.030 0.000 2.492 286 L HA 0.061 4.400 4.340 -0.001 0.000 0.223 286 L C 0.342 177.208 176.870 -0.006 0.000 1.132 286 L CA 0.500 55.346 54.840 0.010 0.000 0.850 286 L CB -0.391 41.669 42.059 0.001 0.000 0.966 286 L HN 0.781 nan 8.230 nan 0.000 0.454 287 Q N -2.745 117.059 119.800 0.006 0.000 2.903 287 Q HA 0.124 4.463 4.340 -0.001 0.000 0.277 287 Q C -0.052 175.954 176.000 0.010 0.000 0.933 287 Q CA -0.618 55.178 55.803 -0.012 0.000 0.822 287 Q CB 0.407 29.109 28.738 -0.060 0.000 1.693 287 Q HN -0.091 nan 8.270 nan 0.000 0.447 288 I N 0.736 121.311 120.570 0.008 0.000 2.226 288 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 288 I C 0.542 176.686 176.117 0.046 0.000 1.100 288 I CA 2.149 63.467 61.300 0.030 0.000 1.374 288 I CB -0.401 37.598 38.000 -0.001 0.000 1.057 288 I HN 0.814 nan 8.210 nan 0.000 0.413 289 N N -1.965 116.752 118.700 0.028 0.000 3.308 289 N HA 0.065 4.805 4.740 -0.001 0.000 0.276 289 N C -0.292 175.230 175.510 0.019 0.000 1.533 289 N CA -0.174 52.893 53.050 0.028 0.000 0.878 289 N CB 0.621 39.132 38.487 0.038 0.000 1.566 289 N HN -0.153 nan 8.380 nan 0.000 0.546 290 S N -1.807 113.917 115.700 0.041 0.000 2.574 290 S HA 0.340 4.809 4.470 -0.001 0.000 0.242 290 S C -0.388 174.288 174.600 0.127 0.000 0.982 290 S CA -0.689 57.559 58.200 0.080 0.000 0.977 290 S CB -1.008 62.240 63.200 0.080 0.000 0.814 290 S HN 0.475 nan 8.310 nan 0.000 0.464 291 N N 1.308 120.064 118.700 0.093 0.000 2.445 291 N HA 0.264 5.004 4.740 -0.001 0.000 0.264 291 N C 1.537 177.154 175.510 0.179 0.000 1.227 291 N CA -0.429 52.685 53.050 0.107 0.000 0.963 291 N CB 0.927 39.449 38.487 0.058 0.000 1.188 291 N HN -0.039 nan 8.380 nan 0.000 0.491 292 V N 0.430 120.445 119.914 0.170 0.000 2.278 292 V HA -0.187 3.933 4.120 -0.001 0.000 0.251 292 V C 0.989 177.195 176.094 0.187 0.000 1.062 292 V CA 1.597 64.031 62.300 0.224 0.000 1.038 292 V CB -0.426 31.466 31.823 0.115 0.000 0.646 292 V HN 0.444 nan 8.190 nan 0.000 0.447 293 L N -0.533 120.748 121.223 0.097 0.000 2.356 293 L HA 0.324 4.664 4.340 -0.001 0.000 0.277 293 L C 0.929 177.833 176.870 0.058 0.000 0.996 293 L CA -0.328 54.551 54.840 0.065 0.000 0.822 293 L CB 1.847 43.925 42.059 0.032 0.000 1.256 293 L HN 0.072 nan 8.230 nan 0.000 0.413 294 Q N 3.210 123.056 119.800 0.076 0.000 2.079 294 Q HA 0.010 4.349 4.340 -0.001 0.000 0.200 294 Q C 0.243 176.278 176.000 0.058 0.000 0.974 294 Q CA 1.350 57.201 55.803 0.080 0.000 0.840 294 Q CB 0.174 28.996 28.738 0.139 0.000 0.898 294 Q HN 0.670 nan 8.270 nan 0.000 0.430 295 I N -4.629 115.952 120.570 0.018 0.000 3.354 295 I HA 0.224 4.394 4.170 -0.001 0.000 0.316 295 I C 0.008 176.109 176.117 -0.026 0.000 1.182 295 I CA -1.024 60.260 61.300 -0.028 0.000 0.942 295 I CB 1.593 39.524 38.000 -0.116 0.000 1.299 295 I HN -0.170 nan 8.210 nan 0.000 0.473 296 E N 0.781 120.969 120.200 -0.020 0.000 2.347 296 E HA -0.080 4.270 4.350 -0.001 0.000 0.196 296 E C 0.784 177.403 176.600 0.030 0.000 1.008 296 E CA 0.925 57.327 56.400 0.002 0.000 0.852 296 E CB -0.359 29.345 29.700 0.006 0.000 0.783 296 E HN 0.593 nan 8.360 nan 0.000 0.505 297 N N 1.743 120.458 118.700 0.025 0.000 2.453 297 N HA -0.159 4.580 4.740 -0.001 0.000 0.183 297 N C 1.442 177.038 175.510 0.144 0.000 1.041 297 N CA 0.743 53.866 53.050 0.121 0.000 0.900 297 N CB -0.101 38.463 38.487 0.130 0.000 0.961 297 N HN 0.294 nan 8.380 nan 0.000 0.443 298 E N 0.009 120.236 120.200 0.044 0.000 2.482 298 E HA -0.032 4.317 4.350 -0.001 0.000 0.196 298 E C -0.238 176.065 176.600 -0.495 0.000 1.047 298 E CA -0.168 56.111 56.400 -0.202 0.000 0.869 298 E CB 0.072 29.785 29.700 0.022 0.000 0.836 298 E HN 0.107 nan 8.360 nan 0.000 0.520 299 L N 2.628 123.750 121.223 -0.169 0.000 2.454 299 L HA 0.094 4.433 4.340 -0.001 0.000 0.284 299 L C -1.260 175.628 176.870 0.031 0.000 1.139 299 L CA 0.025 54.820 54.840 -0.075 0.000 0.911 299 L CB -0.511 41.577 42.059 0.047 0.000 1.262 299 L HN -0.041 nan 8.230 nan 0.000 0.453 300 Y N 4.046 124.396 120.300 0.083 0.000 2.335 300 Y HA 0.628 5.178 4.550 -0.001 0.000 0.331 300 Y C 0.631 176.598 175.900 0.112 0.000 1.094 300 Y CA -0.569 57.584 58.100 0.089 0.000 1.253 300 Y CB 0.850 39.294 38.460 -0.026 0.000 1.203 300 Y HN 0.688 nan 8.280 nan 0.000 0.508 301 A N 4.459 127.461 122.820 0.304 0.000 2.589 301 A HA 0.585 4.904 4.320 -0.001 0.000 0.296 301 A C -2.393 175.257 177.584 0.109 0.000 1.062 301 A CA -1.472 50.693 52.037 0.214 0.000 0.686 301 A CB 1.379 20.539 19.000 0.266 0.000 1.282 301 A HN 0.413 nan 8.150 nan 0.000 0.404 302 P HA 0.087 nan 4.420 nan 0.000 0.221 302 P C 0.266 177.501 177.300 -0.108 0.000 1.150 302 P CA 1.016 64.097 63.100 -0.031 0.000 0.800 302 P CB 0.323 31.904 31.700 -0.199 0.000 0.787 303 I N -2.342 118.092 120.570 -0.226 0.000 3.006 303 I HA 0.533 4.703 4.170 -0.001 0.000 0.306 303 I C -1.389 174.621 176.117 -0.179 0.000 1.250 303 I CA -1.438 59.635 61.300 -0.379 0.000 0.996 303 I CB 2.692 40.167 38.000 -0.875 0.000 1.261 303 I HN -0.371 nan 8.210 nan 0.000 0.442 304 R N 6.281 126.675 120.500 -0.176 0.000 2.536 304 R HA 0.500 4.840 4.340 -0.001 0.000 0.269 304 R C -3.079 173.108 176.300 -0.189 0.000 1.113 304 R CA -1.335 54.720 56.100 -0.075 0.000 0.948 304 R CB 2.678 32.974 30.300 -0.007 0.000 1.237 304 R HN 0.289 nan 8.270 nan 0.000 0.441 305 P HA 0.329 nan 4.420 nan 0.000 0.282 305 P C -1.381 175.707 177.300 -0.353 0.000 1.249 305 P CA -0.433 62.435 63.100 -0.386 0.000 0.806 305 P CB 1.459 32.850 31.700 -0.514 0.000 0.984 306 K N 1.465 121.547 120.400 -0.530 0.000 2.532 306 K HA 0.532 4.851 4.320 -0.001 0.000 0.265 306 K C -0.686 175.604 176.600 -0.516 0.000 0.948 306 K CA -0.755 55.184 56.287 -0.580 0.000 0.842 306 K CB 3.320 35.198 32.500 -1.038 0.000 1.392 306 K HN 0.519 nan 8.250 nan 0.000 0.436 307 R N 0.893 121.239 120.500 -0.256 0.000 2.604 307 R HA 0.290 4.629 4.340 -0.001 0.000 0.281 307 R C -1.179 175.144 176.300 0.038 0.000 1.020 307 R CA -0.600 55.456 56.100 -0.073 0.000 0.899 307 R CB 1.613 31.890 30.300 -0.038 0.000 1.205 307 R HN 0.319 nan 8.270 nan 0.000 0.450 308 V N 4.074 124.076 119.914 0.147 0.000 2.509 308 V HA 0.031 4.151 4.120 -0.001 0.000 0.297 308 V C 0.625 176.762 176.094 0.071 0.000 1.014 308 V CA 0.514 62.894 62.300 0.134 0.000 1.127 308 V CB 0.579 32.476 31.823 0.124 0.000 0.925 308 V HN 0.920 nan 8.190 nan 0.000 0.480 309 T N 4.466 119.056 114.554 0.061 0.000 2.907 309 T HA 0.400 4.749 4.350 -0.001 0.000 0.298 309 T C 0.278 175.000 174.700 0.036 0.000 1.017 309 T CA -0.714 61.410 62.100 0.041 0.000 1.118 309 T CB 0.566 69.457 68.868 0.038 0.000 0.948 309 T HN 0.604 nan 8.240 nan 0.000 0.531 310 R N 1.445 121.961 120.500 0.028 0.000 2.863 310 R HA 0.221 4.560 4.340 -0.001 0.000 0.273 310 R C 0.848 177.163 176.300 0.025 0.000 1.057 310 R CA -0.376 55.738 56.100 0.024 0.000 1.191 310 R CB 0.143 30.455 30.300 0.019 0.000 1.104 310 R HN 0.760 nan 8.270 nan 0.000 0.519 311 S N 0.512 116.225 115.700 0.023 0.000 2.885 311 S HA 0.027 4.496 4.470 -0.001 0.000 0.334 311 S C 1.338 175.958 174.600 0.034 0.000 1.224 311 S CA 1.114 59.329 58.200 0.025 0.000 1.080 311 S CB -0.393 62.820 63.200 0.022 0.000 0.801 311 S HN 0.793 nan 8.310 nan 0.000 0.510 312 G N 3.425 112.248 108.800 0.039 0.000 2.382 312 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.259 312 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.259 312 G C 0.107 175.029 174.900 0.038 0.000 1.009 312 G CA 0.640 45.772 45.100 0.053 0.000 0.625 312 G HN 0.817 nan 8.290 nan 0.000 0.541 313 E N 1.623 121.838 120.200 0.025 0.000 2.481 313 E HA 0.349 4.698 4.350 -0.001 0.000 0.263 313 E C 1.070 177.677 176.600 0.011 0.000 0.992 313 E CA 0.434 56.841 56.400 0.011 0.000 0.938 313 E CB 0.230 29.936 29.700 0.011 0.000 0.933 313 E HN 0.638 nan 8.360 nan 0.000 0.453 314 S N 3.697 119.397 115.700 -0.001 0.000 2.584 314 S HA 0.203 4.673 4.470 -0.001 0.000 0.273 314 S C -1.897 172.707 174.600 0.007 0.000 1.311 314 S CA -1.249 56.952 58.200 0.001 0.000 1.034 314 S CB 1.496 64.687 63.200 -0.015 0.000 0.939 314 S HN 0.374 nan 8.310 nan 0.000 0.513 315 P HA -0.182 nan 4.420 nan 0.000 0.217 315 P C 1.705 179.018 177.300 0.022 0.000 1.151 315 P CA 1.982 65.096 63.100 0.023 0.000 0.849 315 P CB -0.134 31.588 31.700 0.036 0.000 0.787 316 S N -1.908 113.798 115.700 0.010 0.000 2.395 316 S HA -0.106 4.364 4.470 -0.001 0.000 0.225 316 S C 1.714 176.305 174.600 -0.016 0.000 1.027 316 S CA 0.997 59.198 58.200 0.002 0.000 0.965 316 S CB -1.198 61.976 63.200 -0.044 0.000 0.812 316 S HN 0.013 nan 8.310 nan 0.000 0.482 317 D N 2.774 123.161 120.400 -0.023 0.000 2.104 317 D HA -0.018 4.621 4.640 -0.001 0.000 0.194 317 D C 2.265 178.561 176.300 -0.008 0.000 0.994 317 D CA 1.652 55.638 54.000 -0.024 0.000 0.830 317 D CB -0.736 40.050 40.800 -0.024 0.000 0.959 317 D HN 0.550 nan 8.370 nan 0.000 0.452 318 A N 0.351 123.171 122.820 0.001 0.000 1.933 318 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 318 A C 2.395 179.982 177.584 0.006 0.000 1.175 318 A CA 0.934 52.975 52.037 0.006 0.000 0.628 318 A CB -0.723 18.283 19.000 0.010 0.000 0.814 318 A HN 0.228 nan 8.150 nan 0.000 0.444 319 L N -1.387 119.843 121.223 0.011 0.000 2.093 319 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 319 L C 2.464 179.353 176.870 0.030 0.000 1.085 319 L CA 0.722 55.575 54.840 0.021 0.000 0.755 319 L CB -0.373 41.728 42.059 0.070 0.000 0.904 319 L HN 0.369 nan 8.230 nan 0.000 0.435 320 L N -0.090 121.141 121.223 0.013 0.000 2.109 320 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 320 L C 2.715 179.599 176.870 0.022 0.000 1.086 320 L CA 1.511 56.352 54.840 0.002 0.000 0.760 320 L CB -0.536 41.488 42.059 -0.058 0.000 0.910 320 L HN 0.142 nan 8.230 nan 0.000 0.437 321 R N -1.101 119.407 120.500 0.014 0.000 2.066 321 R HA -0.064 4.275 4.340 -0.001 0.000 0.232 321 R C 1.709 178.022 176.300 0.021 0.000 1.131 321 R CA 1.534 57.645 56.100 0.018 0.000 0.955 321 R CB -0.494 29.813 30.300 0.011 0.000 0.851 321 R HN 0.409 nan 8.270 nan 0.000 0.432 322 G N -1.058 107.752 108.800 0.017 0.000 3.192 322 G HA2 0.400 4.360 3.960 -0.001 0.000 0.239 322 G HA3 0.400 4.360 3.960 -0.001 0.000 0.239 322 G C 0.163 175.067 174.900 0.007 0.000 1.084 322 G CA 0.210 45.318 45.100 0.013 0.000 0.784 322 G HN 0.731 nan 8.290 nan 0.000 0.540 323 G N 0.143 108.950 108.800 0.012 0.000 2.828 323 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.463 323 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.463 323 G C -0.142 174.735 174.900 -0.039 0.000 1.394 323 G CA -0.474 44.629 45.100 0.004 0.000 0.862 323 G HN 0.552 nan 8.290 nan 0.000 0.540 324 I N 1.145 121.666 120.570 -0.082 0.000 2.517 324 I HA 0.131 4.301 4.170 -0.001 0.000 0.285 324 I C 1.563 177.615 176.117 -0.108 0.000 1.106 324 I CA 0.519 61.716 61.300 -0.172 0.000 1.402 324 I CB 1.253 39.083 38.000 -0.284 0.000 1.399 324 I HN 0.844 nan 8.210 nan 0.000 0.535 325 E N 6.811 126.921 120.200 -0.150 0.000 2.099 325 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 325 E C -0.459 176.112 176.600 -0.049 0.000 0.962 325 E CA 0.621 57.013 56.400 -0.015 0.000 0.826 325 E CB 0.484 30.237 29.700 0.087 0.000 0.788 325 E HN 0.646 nan 8.360 nan 0.000 0.461 326 Y N -1.840 118.239 120.300 -0.368 0.000 2.728 326 Y HA 0.569 5.119 4.550 -0.001 0.000 0.330 326 Y C -0.985 174.609 175.900 -0.509 0.000 1.234 326 Y CA -1.478 56.335 58.100 -0.479 0.000 1.070 326 Y CB 0.884 39.201 38.460 -0.239 0.000 1.300 326 Y HN -0.281 nan 8.280 nan 0.000 0.467 327 I N 1.730 122.157 120.570 -0.239 0.000 2.474 327 I HA 0.330 4.499 4.170 -0.001 0.000 0.294 327 I C -0.763 175.347 176.117 -0.012 0.000 1.005 327 I CA -0.727 60.438 61.300 -0.225 0.000 1.113 327 I CB 1.768 39.739 38.000 -0.048 0.000 1.289 327 I HN 0.857 nan 8.210 nan 0.000 0.436 328 E N 5.784 125.923 120.200 -0.102 0.000 2.113 328 E HA 0.422 4.772 4.350 -0.001 0.000 0.273 328 E C -1.492 175.070 176.600 -0.063 0.000 0.924 328 E CA -0.509 55.891 56.400 -0.001 0.000 0.764 328 E CB 1.557 31.246 29.700 -0.018 0.000 1.104 328 E HN 0.331 nan 8.360 nan 0.000 0.406 329 V N 6.148 126.090 119.914 0.046 0.000 2.406 329 V HA 0.239 4.359 4.120 -0.001 0.000 0.272 329 V C 0.917 177.072 176.094 0.102 0.000 1.043 329 V CA -0.151 62.180 62.300 0.052 0.000 0.915 329 V CB 1.069 33.048 31.823 0.260 0.000 0.988 329 V HN 0.756 nan 8.190 nan 0.000 0.466 330 R N 1.961 122.473 120.500 0.021 0.000 2.437 330 R HA 0.061 4.400 4.340 -0.001 0.000 0.257 330 R C 1.715 178.135 176.300 0.199 0.000 0.927 330 R CA 0.616 56.707 56.100 -0.015 0.000 1.078 330 R CB 0.434 30.601 30.300 -0.223 0.000 1.161 330 R HN 0.773 nan 8.270 nan 0.000 0.529 331 S N 0.137 116.000 115.700 0.271 0.000 2.593 331 S HA 0.145 4.614 4.470 -0.001 0.000 0.217 331 S C 0.718 175.491 174.600 0.289 0.000 0.966 331 S CA -0.215 58.173 58.200 0.314 0.000 0.914 331 S CB -0.020 63.453 63.200 0.454 0.000 0.776 331 S HN 0.129 nan 8.310 nan 0.000 0.523 332 L N 2.983 124.365 121.223 0.266 0.000 2.410 332 L HA 0.252 4.591 4.340 -0.001 0.000 0.273 332 L C 0.002 176.975 176.870 0.173 0.000 1.144 332 L CA -0.367 54.599 54.840 0.209 0.000 0.863 332 L CB 0.290 42.450 42.059 0.169 0.000 1.140 332 L HN 0.162 nan 8.230 nan 0.000 0.463 333 D N 2.840 123.336 120.400 0.160 0.000 2.371 333 D HA 0.178 4.818 4.640 -0.001 0.000 0.242 333 D C 0.418 176.779 176.300 0.102 0.000 1.218 333 D CA -0.289 53.784 54.000 0.122 0.000 0.945 333 D CB 0.784 41.658 40.800 0.123 0.000 1.137 333 D HN 0.125 nan 8.370 nan 0.000 0.464 334 I N 1.790 122.397 120.570 0.062 0.000 2.775 334 I HA -0.114 4.056 4.170 -0.001 0.000 0.290 334 I C 0.947 177.076 176.117 0.019 0.000 1.203 334 I CA 0.103 61.425 61.300 0.038 0.000 1.433 334 I CB -0.594 37.414 38.000 0.015 0.000 1.354 334 I HN 0.228 nan 8.210 nan 0.000 0.579 335 N N 9.915 128.630 118.700 0.024 0.000 2.399 335 N HA 0.117 4.856 4.740 -0.001 0.000 0.259 335 N C -1.653 173.720 175.510 -0.228 0.000 1.160 335 N CA -1.730 51.304 53.050 -0.026 0.000 0.946 335 N CB 1.074 39.602 38.487 0.068 0.000 1.156 335 N HN 0.309 nan 8.380 nan 0.000 0.489 336 P HA -0.008 nan 4.420 nan 0.000 0.233 336 P C 0.187 177.306 177.300 -0.301 0.000 1.167 336 P CA 0.698 63.468 63.100 -0.550 0.000 0.770 336 P CB -0.028 31.104 31.700 -0.946 0.000 0.837 337 F N 0.053 119.985 119.950 -0.030 0.000 2.664 337 F HA 0.292 4.819 4.527 -0.001 0.000 0.301 337 F C 1.096 176.896 175.800 -0.000 0.000 1.126 337 F CA -0.347 57.683 58.000 0.050 0.000 1.373 337 F CB -0.349 38.528 39.000 -0.205 0.000 1.042 337 F HN -0.136 nan 8.300 nan 0.000 0.535 338 S N 0.727 116.418 115.700 -0.014 0.000 2.575 338 S HA 0.392 4.862 4.470 -0.001 0.000 0.278 338 S C -2.092 172.093 174.600 -0.693 0.000 1.139 338 S CA -1.358 56.683 58.200 -0.265 0.000 0.954 338 S CB 1.932 65.040 63.200 -0.152 0.000 1.054 338 S HN -0.155 nan 8.310 nan 0.000 0.483 339 P HA -0.005 nan 4.420 nan 0.000 0.223 339 P C 1.064 178.015 177.300 -0.582 0.000 1.144 339 P CA 0.896 63.300 63.100 -1.160 0.000 0.783 339 P CB -0.379 30.896 31.700 -0.707 0.000 0.771 340 I N -6.364 113.889 120.570 -0.528 0.000 3.976 340 I HA 0.539 4.708 4.170 -0.001 0.000 0.337 340 I C 1.163 177.140 176.117 -0.234 0.000 1.359 340 I CA 0.161 61.069 61.300 -0.653 0.000 1.098 340 I CB -0.498 37.067 38.000 -0.726 0.000 1.027 340 I HN -0.042 nan 8.210 nan 0.000 0.394 341 G N 1.275 109.980 108.800 -0.158 0.000 2.184 341 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.264 341 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.264 341 G C 0.021 174.917 174.900 -0.008 0.000 0.975 341 G CA 0.345 45.422 45.100 -0.037 0.000 0.642 341 G HN 0.738 nan 8.290 nan 0.000 0.536 342 V N 0.193 120.086 119.914 -0.035 0.000 3.204 342 V HA 0.724 4.843 4.120 -0.001 0.000 0.298 342 V C -1.611 174.466 176.094 -0.029 0.000 1.328 342 V CA 0.274 62.569 62.300 -0.009 0.000 1.035 342 V CB 2.402 34.244 31.823 0.031 0.000 1.095 342 V HN 0.905 nan 8.190 nan 0.000 0.442 343 D N 1.445 121.830 120.400 -0.025 0.000 2.664 343 D HA 0.281 4.921 4.640 -0.001 0.000 0.292 343 D C 0.500 176.791 176.300 -0.015 0.000 1.214 343 D CA 0.093 54.083 54.000 -0.018 0.000 0.932 343 D CB 1.421 42.222 40.800 0.001 0.000 1.420 343 D HN 0.578 nan 8.370 nan 0.000 0.471 344 E N -0.616 119.583 120.200 -0.003 0.000 2.153 344 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 344 E C 1.598 178.203 176.600 0.008 0.000 0.988 344 E CA 1.137 57.538 56.400 0.001 0.000 0.811 344 E CB 0.106 29.801 29.700 -0.009 0.000 0.746 344 E HN 0.511 nan 8.360 nan 0.000 0.466 345 Q N 0.092 119.909 119.800 0.028 0.000 2.084 345 Q HA -0.254 4.085 4.340 -0.001 0.000 0.202 345 Q C 2.165 178.208 176.000 0.072 0.000 0.978 345 Q CA 1.845 57.696 55.803 0.080 0.000 0.844 345 Q CB 0.043 28.859 28.738 0.129 0.000 0.898 345 Q HN 0.434 nan 8.270 nan 0.000 0.426 346 Q N -0.622 119.103 119.800 -0.126 0.000 2.046 346 Q HA -0.131 4.209 4.340 -0.001 0.000 0.200 346 Q C 2.213 178.150 176.000 -0.105 0.000 0.975 346 Q CA 1.699 57.288 55.803 -0.357 0.000 0.836 346 Q CB 0.028 28.388 28.738 -0.630 0.000 0.896 346 Q HN 0.227 nan 8.270 nan 0.000 0.428 347 V N 1.060 120.926 119.914 -0.080 0.000 2.332 347 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 347 V C 2.147 178.265 176.094 0.040 0.000 1.055 347 V CA 1.946 64.212 62.300 -0.056 0.000 1.038 347 V CB -0.490 31.381 31.823 0.081 0.000 0.651 347 V HN 0.301 nan 8.190 nan 0.000 0.450 348 R N -1.170 119.393 120.500 0.105 0.000 2.148 348 R HA -0.102 4.237 4.340 -0.001 0.000 0.223 348 R C 2.206 178.686 176.300 0.300 0.000 1.088 348 R CA 1.567 57.794 56.100 0.211 0.000 0.985 348 R CB -0.380 29.918 30.300 -0.004 0.000 0.880 348 R HN 0.583 nan 8.270 nan 0.000 0.451 349 F N 1.372 121.405 119.950 0.138 0.000 2.146 349 F HA -0.084 4.442 4.527 -0.001 0.000 0.298 349 F C 1.749 177.604 175.800 0.092 0.000 1.096 349 F CA 1.203 59.298 58.000 0.158 0.000 1.275 349 F CB -0.141 39.008 39.000 0.249 0.000 1.008 349 F HN -0.130 nan 8.300 nan 0.000 0.480 350 L N 0.150 121.327 121.223 -0.077 0.000 2.046 350 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 350 L C 2.189 178.917 176.870 -0.236 0.000 1.077 350 L CA 1.481 56.152 54.840 -0.281 0.000 0.747 350 L CB -0.910 40.725 42.059 -0.706 0.000 0.896 350 L HN 0.088 nan 8.230 nan 0.000 0.432 351 D N 0.266 120.646 120.400 -0.033 0.000 2.106 351 D HA -0.203 4.436 4.640 -0.001 0.000 0.191 351 D C 2.346 178.599 176.300 -0.079 0.000 0.997 351 D CA 1.354 55.418 54.000 0.106 0.000 0.834 351 D CB -0.327 40.667 40.800 0.322 0.000 0.956 351 D HN 0.226 nan 8.370 nan 0.000 0.448 352 L N -0.570 120.578 121.223 -0.126 0.000 2.017 352 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 352 L C 2.357 179.080 176.870 -0.246 0.000 1.073 352 L CA 0.854 55.572 54.840 -0.204 0.000 0.745 352 L CB -0.386 41.553 42.059 -0.201 0.000 0.894 352 L HN 0.000 nan 8.230 nan 0.000 0.432 353 F N 0.019 119.614 119.950 -0.591 0.000 2.163 353 F HA -0.194 4.333 4.527 -0.001 0.000 0.297 353 F C 2.524 178.217 175.800 -0.179 0.000 1.094 353 F CA 1.277 58.972 58.000 -0.508 0.000 1.290 353 F CB -0.104 38.404 39.000 -0.821 0.000 1.017 353 F HN -0.063 nan 8.300 nan 0.000 0.483 354 M N -0.085 119.301 119.600 -0.357 0.000 2.082 354 M HA -0.192 4.288 4.480 -0.001 0.000 0.258 354 M C 2.272 178.411 176.300 -0.268 0.000 1.069 354 M CA 1.345 56.379 55.300 -0.443 0.000 1.102 354 M CB -1.578 30.407 32.600 -1.025 0.000 1.336 354 M HN 0.079 nan 8.290 nan 0.000 0.404 355 V N -1.281 118.529 119.914 -0.174 0.000 2.295 355 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 355 V C 2.073 178.130 176.094 -0.062 0.000 1.049 355 V CA 1.904 64.152 62.300 -0.086 0.000 1.024 355 V CB -0.844 30.947 31.823 -0.053 0.000 0.648 355 V HN 0.608 nan 8.190 nan 0.000 0.447 356 W N 0.134 121.275 121.300 -0.265 0.000 2.338 356 W HA -0.248 4.412 4.660 -0.001 0.000 0.304 356 W C 2.569 178.924 176.519 -0.273 0.000 1.212 356 W CA 1.907 59.098 57.345 -0.256 0.000 1.264 356 W CB -0.565 28.704 29.460 -0.318 0.000 1.142 356 W HN 0.238 nan 8.180 nan 0.000 0.512 357 C N 0.393 119.584 119.300 -0.182 0.000 2.411 357 C HA -0.151 4.308 4.460 -0.001 0.000 0.279 357 C C 2.939 177.819 174.990 -0.184 0.000 1.288 357 C CA 1.584 60.459 59.018 -0.239 0.000 1.764 357 C CB -1.806 25.794 27.740 -0.232 0.000 1.974 357 C HN 0.484 nan 8.230 nan 0.000 0.498 358 A N -0.569 122.174 122.820 -0.128 0.000 2.119 358 A HA 0.104 4.424 4.320 -0.001 0.000 0.216 358 A C 2.004 179.564 177.584 -0.040 0.000 1.152 358 A CA 1.025 53.039 52.037 -0.038 0.000 0.708 358 A CB -0.289 18.663 19.000 -0.080 0.000 0.805 358 A HN 0.632 nan 8.150 nan 0.000 0.460 359 L N -1.031 120.092 121.223 -0.166 0.000 2.253 359 L HA 0.206 4.546 4.340 -0.001 0.000 0.205 359 L C 1.538 178.216 176.870 -0.320 0.000 1.078 359 L CA 0.254 54.981 54.840 -0.187 0.000 0.805 359 L CB -0.336 41.622 42.059 -0.168 0.000 0.963 359 L HN 0.319 nan 8.230 nan 0.000 0.459 360 A N 0.528 123.009 122.820 -0.564 0.000 2.477 360 A HA 0.091 4.411 4.320 -0.001 0.000 0.246 360 A C -0.487 176.928 177.584 -0.282 0.000 1.078 360 A CA -0.402 51.288 52.037 -0.578 0.000 0.770 360 A CB -0.098 18.251 19.000 -1.085 0.000 1.011 360 A HN 0.125 nan 8.150 nan 0.000 0.494 361 D N 1.063 121.356 120.400 -0.180 0.000 2.455 361 D HA 0.388 5.028 4.640 -0.001 0.000 0.241 361 D C 0.134 176.425 176.300 -0.015 0.000 1.138 361 D CA 1.365 55.318 54.000 -0.078 0.000 0.877 361 D CB 0.941 41.710 40.800 -0.052 0.000 1.187 361 D HN 0.653 nan 8.370 nan 0.000 0.451 362 A N 3.718 126.551 122.820 0.022 0.000 2.745 362 A HA 0.478 4.798 4.320 -0.001 0.000 0.301 362 A C -2.477 175.151 177.584 0.074 0.000 1.188 362 A CA -1.248 50.835 52.037 0.076 0.000 0.746 362 A CB 0.671 19.729 19.000 0.097 0.000 1.207 362 A HN 0.246 nan 8.150 nan 0.000 0.432 363 P HA 0.095 nan 4.420 nan 0.000 0.270 363 P C 0.050 177.388 177.300 0.064 0.000 1.227 363 P CA 0.077 63.211 63.100 0.056 0.000 0.788 363 P CB 0.495 32.229 31.700 0.055 0.000 0.926 364 E N 0.693 120.922 120.200 0.047 0.000 2.418 364 E HA 0.161 4.511 4.350 -0.001 0.000 0.261 364 E C -0.194 176.434 176.600 0.047 0.000 1.070 364 E CA 0.378 56.804 56.400 0.044 0.000 0.931 364 E CB 0.230 29.941 29.700 0.017 0.000 0.954 364 E HN 0.377 nan 8.360 nan 0.000 0.439 365 M N 1.703 121.333 119.600 0.051 0.000 2.326 365 M HA 0.170 4.650 4.480 -0.001 0.000 0.306 365 M C -0.180 176.134 176.300 0.023 0.000 1.054 365 M CA -0.636 54.693 55.300 0.048 0.000 0.922 365 M CB 2.147 34.790 32.600 0.072 0.000 1.632 365 M HN 0.553 nan 8.290 nan 0.000 0.436 366 S N 0.803 116.512 115.700 0.014 0.000 2.624 366 S HA 0.212 4.682 4.470 -0.001 0.000 0.263 366 S C 1.136 175.734 174.600 -0.003 0.000 1.287 366 S CA -0.030 58.169 58.200 -0.003 0.000 0.990 366 S CB 1.174 64.374 63.200 0.001 0.000 0.950 366 S HN 0.807 nan 8.310 nan 0.000 0.561 367 S N 0.175 115.864 115.700 -0.018 0.000 2.489 367 S HA -0.083 4.386 4.470 -0.001 0.000 0.228 367 S C 1.778 176.378 174.600 0.000 0.000 0.995 367 S CA 0.824 59.012 58.200 -0.020 0.000 0.934 367 S CB -0.999 62.177 63.200 -0.041 0.000 0.771 367 S HN 1.011 nan 8.310 nan 0.000 0.522 368 S N 1.133 116.838 115.700 0.007 0.000 2.446 368 S HA 0.101 4.571 4.470 -0.001 0.000 0.225 368 S C 1.619 176.238 174.600 0.031 0.000 1.016 368 S CA 0.439 58.651 58.200 0.019 0.000 0.943 368 S CB -0.517 62.693 63.200 0.017 0.000 0.786 368 S HN 0.618 nan 8.310 nan 0.000 0.508 369 E N 1.421 121.640 120.200 0.031 0.000 2.110 369 E HA -0.020 4.330 4.350 -0.001 0.000 0.193 369 E C 1.935 178.568 176.600 0.054 0.000 0.988 369 E CA 1.295 57.722 56.400 0.046 0.000 0.804 369 E CB -0.379 29.348 29.700 0.046 0.000 0.745 369 E HN 0.507 nan 8.360 nan 0.000 0.458 370 L N 0.319 121.563 121.223 0.034 0.000 2.056 370 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 370 L C 2.555 179.452 176.870 0.046 0.000 1.078 370 L CA 0.895 55.743 54.840 0.012 0.000 0.749 370 L CB -0.469 41.557 42.059 -0.056 0.000 0.901 370 L HN 0.170 nan 8.230 nan 0.000 0.433 371 A N -0.869 121.979 122.820 0.047 0.000 1.940 371 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 371 A C 2.384 180.024 177.584 0.093 0.000 1.176 371 A CA 1.872 53.950 52.037 0.067 0.000 0.631 371 A CB -1.140 17.891 19.000 0.052 0.000 0.814 371 A HN 0.546 nan 8.150 nan 0.000 0.446 372 c N -0.421 118.231 118.600 0.087 0.000 2.435 372 c HA -0.080 4.490 4.570 -0.001 0.000 0.279 372 c C 3.168 177.341 174.090 0.139 0.000 1.321 372 c CA 1.576 57.964 56.329 0.098 0.000 1.752 372 c CB -1.426 41.133 42.510 0.082 0.000 1.959 372 c HN 0.817 nan 8.230 nan 0.000 0.500 373 T N -0.920 113.737 114.554 0.172 0.000 3.007 373 T HA -0.114 4.235 4.350 -0.001 0.000 0.270 373 T C 1.763 176.697 174.700 0.390 0.000 1.107 373 T CA 1.138 63.396 62.100 0.264 0.000 1.118 373 T CB -0.390 68.666 68.868 0.314 0.000 0.889 373 T HN 0.468 nan 8.240 nan 0.000 0.506 374 R N 0.221 120.895 120.500 0.290 0.000 2.276 374 R HA 0.250 4.589 4.340 -0.001 0.000 0.203 374 R C 2.629 179.103 176.300 0.289 0.000 1.017 374 R CA 0.664 56.946 56.100 0.304 0.000 1.010 374 R CB -1.345 29.054 30.300 0.165 0.000 0.900 374 R HN 0.565 nan 8.270 nan 0.000 0.469 375 V N 1.848 121.884 119.914 0.203 0.000 2.295 375 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 375 V C 1.965 178.119 176.094 0.100 0.000 1.049 375 V CA 1.901 64.278 62.300 0.130 0.000 1.024 375 V CB -0.496 31.378 31.823 0.084 0.000 0.648 375 V HN 0.430 nan 8.190 nan 0.000 0.447 376 N N -0.915 117.829 118.700 0.075 0.000 2.120 376 N HA -0.184 4.555 4.740 -0.001 0.000 0.188 376 N C 1.535 176.991 175.510 -0.089 0.000 1.024 376 N CA 1.539 54.499 53.050 -0.151 0.000 0.852 376 N CB -0.445 37.801 38.487 -0.403 0.000 1.003 376 N HN 0.594 nan 8.380 nan 0.000 0.424 377 W N 2.082 123.406 121.300 0.041 0.000 2.338 377 W HA -0.047 4.613 4.660 -0.001 0.000 0.304 377 W C 2.198 178.765 176.519 0.081 0.000 1.212 377 W CA 0.686 58.111 57.345 0.132 0.000 1.264 377 W CB -0.585 28.981 29.460 0.177 0.000 1.142 377 W HN 0.112 nan 8.180 nan 0.000 0.512 378 N N -0.063 118.816 118.700 0.297 0.000 2.142 378 N HA -0.111 4.629 4.740 -0.001 0.000 0.186 378 N C 1.687 177.262 175.510 0.108 0.000 1.023 378 N CA 1.315 54.479 53.050 0.190 0.000 0.852 378 N CB -0.548 38.027 38.487 0.146 0.000 0.998 378 N HN 0.222 nan 8.380 nan 0.000 0.424 379 R N 0.342 120.869 120.500 0.045 0.000 2.083 379 R HA -0.052 4.288 4.340 -0.001 0.000 0.237 379 R C 2.207 178.509 176.300 0.003 0.000 1.137 379 R CA 1.044 57.138 56.100 -0.010 0.000 0.951 379 R CB -0.436 29.810 30.300 -0.090 0.000 0.851 379 R HN 0.026 nan 8.270 nan 0.000 0.434 380 V N 1.044 120.950 119.914 -0.015 0.000 2.358 380 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 380 V C 2.206 178.378 176.094 0.130 0.000 1.047 380 V CA 1.623 63.949 62.300 0.043 0.000 1.035 380 V CB -0.345 31.494 31.823 0.027 0.000 0.658 380 V HN 0.272 nan 8.190 nan 0.000 0.452 381 I N -0.278 120.390 120.570 0.163 0.000 2.127 381 I HA -0.287 3.883 4.170 -0.001 0.000 0.241 381 I C 2.093 178.290 176.117 0.134 0.000 1.075 381 I CA 1.896 63.304 61.300 0.180 0.000 1.334 381 I CB -0.213 37.921 38.000 0.223 0.000 1.040 381 I HN 0.255 nan 8.210 nan 0.000 0.405 382 L N -0.387 120.899 121.223 0.106 0.000 2.477 382 L HA 0.036 4.376 4.340 -0.001 0.000 0.220 382 L C 1.156 178.077 176.870 0.087 0.000 1.106 382 L CA 0.428 55.310 54.840 0.071 0.000 0.851 382 L CB -0.078 42.000 42.059 0.031 0.000 0.994 382 L HN 0.357 nan 8.230 nan 0.000 0.462 383 E N -0.921 119.342 120.200 0.105 0.000 3.315 383 E HA 0.096 4.446 4.350 -0.001 0.000 0.153 383 E C 1.047 177.719 176.600 0.119 0.000 0.934 383 E CA 0.265 56.755 56.400 0.151 0.000 1.426 383 E CB -0.213 29.563 29.700 0.127 0.000 1.048 383 E HN 0.077 nan 8.360 nan 0.000 0.422 384 G N 1.530 110.413 108.800 0.140 0.000 2.479 384 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.220 384 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.220 384 G C 1.520 176.568 174.900 0.247 0.000 1.115 384 G CA 0.333 45.543 45.100 0.185 0.000 0.757 384 G HN 0.174 nan 8.290 nan 0.000 0.560 385 R N -0.208 120.410 120.500 0.197 0.000 2.359 385 R HA 0.169 4.509 4.340 -0.001 0.000 0.231 385 R C 0.701 176.961 176.300 -0.066 0.000 0.913 385 R CA -0.286 55.911 56.100 0.163 0.000 1.075 385 R CB 0.218 30.621 30.300 0.171 0.000 1.087 385 R HN 0.156 nan 8.270 nan 0.000 0.515 386 K N 2.683 122.912 120.400 -0.284 0.000 2.416 386 K HA 0.089 4.408 4.320 -0.001 0.000 0.283 386 K C -2.310 174.037 176.600 -0.422 0.000 1.037 386 K CA -1.683 54.109 56.287 -0.826 0.000 0.995 386 K CB 0.581 32.727 32.500 -0.589 0.000 0.938 386 K HN -0.212 nan 8.250 nan 0.000 0.475 387 P HA 0.032 nan 4.420 nan 0.000 0.268 387 P C 0.283 177.486 177.300 -0.162 0.000 1.204 387 P CA 0.518 63.501 63.100 -0.194 0.000 0.768 387 P CB 0.867 32.480 31.700 -0.145 0.000 0.842 388 G N 1.629 110.367 108.800 -0.104 0.000 2.195 388 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.246 388 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.246 388 G C -0.032 174.813 174.900 -0.092 0.000 0.984 388 G CA -0.152 44.896 45.100 -0.086 0.000 0.633 388 G HN 0.615 nan 8.290 nan 0.000 0.525 389 L N 2.773 123.928 121.223 -0.113 0.000 2.540 389 L HA 0.544 4.883 4.340 -0.001 0.000 0.276 389 L C 0.971 177.777 176.870 -0.107 0.000 1.212 389 L CA 1.377 56.149 54.840 -0.112 0.000 0.893 389 L CB 0.539 42.526 42.059 -0.119 0.000 1.138 389 L HN 0.666 nan 8.230 nan 0.000 0.491 390 T N 3.915 118.406 114.554 -0.104 0.000 2.908 390 T HA 0.738 5.088 4.350 -0.001 0.000 0.290 390 T C -0.385 174.248 174.700 -0.112 0.000 1.034 390 T CA -0.959 61.084 62.100 -0.095 0.000 1.010 390 T CB 1.174 69.991 68.868 -0.085 0.000 1.068 390 T HN 0.546 nan 8.240 nan 0.000 0.481 391 L N 0.872 122.046 121.223 -0.082 0.000 2.301 391 L HA 0.896 5.236 4.340 -0.001 0.000 0.264 391 L C 0.642 177.556 176.870 0.073 0.000 1.016 391 L CA -1.255 53.526 54.840 -0.097 0.000 0.821 391 L CB 2.140 44.041 42.059 -0.263 0.000 1.346 391 L HN 1.004 nan 8.230 nan 0.000 0.429 392 G N 0.205 109.054 108.800 0.082 0.000 2.630 392 G HA2 0.605 4.565 3.960 -0.001 0.000 0.296 392 G HA3 0.605 4.565 3.960 -0.001 0.000 0.296 392 G C -0.795 174.240 174.900 0.225 0.000 1.285 392 G CA -0.709 44.499 45.100 0.180 0.000 0.958 392 G HN 0.310 nan 8.290 nan 0.000 0.479 393 I N 2.210 122.946 120.570 0.277 0.000 2.436 393 I HA 0.255 4.424 4.170 -0.001 0.000 0.289 393 I C 1.568 177.767 176.117 0.138 0.000 1.083 393 I CA 0.873 62.298 61.300 0.209 0.000 1.372 393 I CB -0.325 37.808 38.000 0.222 0.000 1.408 393 I HN 0.994 nan 8.210 nan 0.000 0.516 394 G N 6.290 115.159 108.800 0.114 0.000 2.685 394 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.329 394 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.329 394 G C 0.883 175.834 174.900 0.085 0.000 1.271 394 G CA 0.536 45.695 45.100 0.099 0.000 1.003 394 G HN 0.626 nan 8.290 nan 0.000 0.549 395 c N 1.939 120.583 118.600 0.072 0.000 2.594 395 c HA 0.335 4.905 4.570 -0.001 0.000 0.265 395 c C 1.361 175.479 174.090 0.047 0.000 1.351 395 c CA 0.277 56.640 56.329 0.057 0.000 1.744 395 c CB -1.359 41.181 42.510 0.050 0.000 1.890 395 c HN 0.565 nan 8.230 nan 0.000 0.551 396 E N 1.450 121.684 120.200 0.057 0.000 2.418 396 E HA 0.109 4.458 4.350 -0.001 0.000 0.261 396 E C 0.688 177.302 176.600 0.023 0.000 1.070 396 E CA 0.159 56.586 56.400 0.045 0.000 0.931 396 E CB 0.491 30.230 29.700 0.066 0.000 0.954 396 E HN 0.462 nan 8.360 nan 0.000 0.439 397 T N -0.191 114.360 114.554 -0.004 0.000 2.905 397 T HA 0.134 4.484 4.350 -0.001 0.000 0.299 397 T C 0.244 174.905 174.700 -0.065 0.000 1.024 397 T CA -0.587 61.494 62.100 -0.032 0.000 1.151 397 T CB 0.619 69.460 68.868 -0.046 0.000 0.987 397 T HN 0.489 nan 8.240 nan 0.000 0.535 398 A N 3.868 126.650 122.820 -0.064 0.000 2.548 398 A HA 0.332 4.651 4.320 -0.001 0.000 0.247 398 A C 1.169 178.652 177.584 -0.168 0.000 1.067 398 A CA 0.091 52.075 52.037 -0.088 0.000 0.757 398 A CB -0.177 18.780 19.000 -0.071 0.000 0.996 398 A HN 1.086 nan 8.150 nan 0.000 0.504 399 Q N 1.984 121.608 119.800 -0.293 0.000 1.921 399 Q HA 0.166 4.506 4.340 -0.001 0.000 0.192 399 Q C -1.386 174.311 176.000 -0.504 0.000 0.755 399 Q CA -0.170 55.380 55.803 -0.422 0.000 0.904 399 Q CB 0.232 28.647 28.738 -0.539 0.000 1.222 399 Q HN 0.510 nan 8.270 nan 0.000 0.417 400 F N 3.703 123.627 119.950 -0.043 0.000 2.334 400 F HA 0.536 5.062 4.527 -0.001 0.000 0.367 400 F C -2.235 173.517 175.800 -0.080 0.000 1.115 400 F CA -2.656 55.317 58.000 -0.046 0.000 1.116 400 F CB 1.073 40.060 39.000 -0.022 0.000 1.230 400 F HN -0.087 nan 8.300 nan 0.000 0.484 401 P HA -0.006 nan 4.420 nan 0.000 0.264 401 P C 1.178 178.465 177.300 -0.022 0.000 1.193 401 P CA 0.076 63.177 63.100 0.001 0.000 0.763 401 P CB 0.846 32.544 31.700 -0.004 0.000 0.810 402 L N 6.731 127.900 121.223 -0.089 0.000 1.990 402 L HA -0.169 4.171 4.340 -0.001 0.000 0.213 402 L C -0.799 175.984 176.870 -0.146 0.000 1.072 402 L CA 2.557 57.302 54.840 -0.157 0.000 0.755 402 L CB -1.538 40.387 42.059 -0.224 0.000 0.889 402 L HN 0.391 nan 8.230 nan 0.000 0.432 403 P HA -0.228 nan 4.420 nan 0.000 0.216 403 P C 1.275 178.485 177.300 -0.149 0.000 1.153 403 P CA 1.321 64.390 63.100 -0.052 0.000 0.858 403 P CB -0.043 31.674 31.700 0.028 0.000 0.789 404 Q N -0.284 119.462 119.800 -0.089 0.000 2.170 404 Q HA -0.096 4.243 4.340 -0.001 0.000 0.203 404 Q C 1.898 177.814 176.000 -0.140 0.000 0.976 404 Q CA 1.339 57.092 55.803 -0.083 0.000 0.858 404 Q CB -1.224 27.507 28.738 -0.013 0.000 0.907 404 Q HN 0.030 nan 8.270 nan 0.000 0.433 405 V N -0.545 119.280 119.914 -0.150 0.000 2.307 405 V HA -0.145 3.974 4.120 -0.001 0.000 0.245 405 V C 2.149 178.051 176.094 -0.320 0.000 1.045 405 V CA 1.775 63.984 62.300 -0.152 0.000 1.024 405 V CB -1.278 30.551 31.823 0.009 0.000 0.651 405 V HN 0.537 nan 8.190 nan 0.000 0.449 406 G N -0.163 108.242 108.800 -0.658 0.000 2.476 406 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.218 406 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.218 406 G C 1.680 176.163 174.900 -0.695 0.000 1.164 406 G CA 1.103 45.352 45.100 -1.419 0.000 0.768 406 G HN 0.464 nan 8.290 nan 0.000 0.560 407 K N -0.088 120.038 120.400 -0.456 0.000 2.057 407 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 407 K C 2.208 178.759 176.600 -0.081 0.000 1.049 407 K CA 1.093 57.290 56.287 -0.150 0.000 0.931 407 K CB -0.153 32.289 32.500 -0.097 0.000 0.714 407 K HN 0.175 nan 8.250 nan 0.000 0.440 408 D N 1.018 121.333 120.400 -0.141 0.000 2.092 408 D HA -0.176 4.464 4.640 -0.001 0.000 0.193 408 D C 1.910 178.107 176.300 -0.173 0.000 0.994 408 D CA 0.944 54.869 54.000 -0.125 0.000 0.828 408 D CB -0.028 40.687 40.800 -0.143 0.000 0.963 408 D HN -0.004 nan 8.370 nan 0.000 0.450 409 L N -0.023 121.028 121.223 -0.286 0.000 2.043 409 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 409 L C 2.242 178.882 176.870 -0.384 0.000 1.075 409 L CA 1.591 56.138 54.840 -0.488 0.000 0.752 409 L CB -0.963 40.739 42.059 -0.594 0.000 0.891 409 L HN -0.028 nan 8.230 nan 0.000 0.432 410 F N -0.292 119.507 119.950 -0.252 0.000 2.293 410 F HA -0.085 4.441 4.527 -0.001 0.000 0.300 410 F C 2.523 178.281 175.800 -0.069 0.000 1.086 410 F CA 1.008 58.942 58.000 -0.110 0.000 1.375 410 F CB -0.282 38.709 39.000 -0.014 0.000 1.045 410 F HN 0.032 nan 8.300 nan 0.000 0.516 411 R N 0.146 120.686 120.500 0.067 0.000 2.105 411 R HA -0.174 4.165 4.340 -0.001 0.000 0.239 411 R C 1.652 177.959 176.300 0.012 0.000 1.135 411 R CA 1.762 57.887 56.100 0.041 0.000 0.967 411 R CB -0.459 29.854 30.300 0.022 0.000 0.861 411 R HN 0.234 nan 8.270 nan 0.000 0.442 412 D N 0.481 120.855 120.400 -0.044 0.000 2.103 412 D HA -0.092 4.547 4.640 -0.001 0.000 0.199 412 D C 1.976 178.255 176.300 -0.034 0.000 0.978 412 D CA 0.898 54.903 54.000 0.008 0.000 0.829 412 D CB -0.248 40.615 40.800 0.105 0.000 0.981 412 D HN 0.124 nan 8.370 nan 0.000 0.464 413 L N 0.380 121.471 121.223 -0.220 0.000 2.127 413 L HA -0.203 4.136 4.340 -0.001 0.000 0.211 413 L C 2.304 179.135 176.870 -0.065 0.000 1.089 413 L CA 0.946 55.651 54.840 -0.226 0.000 0.757 413 L CB -0.458 41.289 42.059 -0.521 0.000 0.899 413 L HN 0.010 nan 8.230 nan 0.000 0.434 414 K N 0.993 121.398 120.400 0.008 0.000 2.032 414 K HA -0.167 4.152 4.320 -0.001 0.000 0.209 414 K C 2.153 178.781 176.600 0.047 0.000 1.048 414 K CA 1.559 57.889 56.287 0.072 0.000 0.927 414 K CB -0.145 32.414 32.500 0.099 0.000 0.712 414 K HN 0.153 nan 8.250 nan 0.000 0.441 415 R N -0.446 120.077 120.500 0.038 0.000 2.096 415 R HA -0.066 4.274 4.340 -0.001 0.000 0.235 415 R C 2.230 178.541 176.300 0.019 0.000 1.127 415 R CA 1.359 57.480 56.100 0.035 0.000 0.968 415 R CB -0.462 29.865 30.300 0.045 0.000 0.861 415 R HN 0.016 nan 8.270 nan 0.000 0.440 416 V N 1.116 121.037 119.914 0.012 0.000 2.343 416 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 416 V C 2.484 178.528 176.094 -0.082 0.000 1.051 416 V CA 1.934 64.220 62.300 -0.023 0.000 1.036 416 V CB -0.737 31.075 31.823 -0.019 0.000 0.654 416 V HN 0.407 nan 8.190 nan 0.000 0.451 417 A N -0.800 121.985 122.820 -0.058 0.000 1.908 417 A HA -0.345 3.974 4.320 -0.001 0.000 0.218 417 A C 2.167 179.762 177.584 0.019 0.000 1.181 417 A CA 2.272 54.293 52.037 -0.027 0.000 0.627 417 A CB -0.559 18.507 19.000 0.110 0.000 0.818 417 A HN 0.617 nan 8.150 nan 0.000 0.445 418 Q N -1.101 118.716 119.800 0.029 0.000 2.061 418 Q HA -0.145 4.195 4.340 -0.001 0.000 0.204 418 Q C 2.270 178.276 176.000 0.010 0.000 0.984 418 Q CA 2.231 58.054 55.803 0.033 0.000 0.846 418 Q CB -0.383 28.371 28.738 0.027 0.000 0.902 418 Q HN 0.701 nan 8.270 nan 0.000 0.421 419 T N 0.917 115.459 114.554 -0.021 0.000 2.674 419 T HA -0.116 4.234 4.350 -0.001 0.000 0.265 419 T C 1.799 176.471 174.700 -0.047 0.000 1.039 419 T CA 0.939 63.016 62.100 -0.039 0.000 1.150 419 T CB -0.264 68.573 68.868 -0.053 0.000 0.864 419 T HN 0.163 nan 8.240 nan 0.000 0.427 420 L N 0.872 122.033 121.223 -0.104 0.000 2.079 420 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 420 L C 2.468 179.371 176.870 0.055 0.000 1.081 420 L CA 1.171 55.935 54.840 -0.127 0.000 0.752 420 L CB -0.442 41.291 42.059 -0.543 0.000 0.896 420 L HN 0.185 nan 8.230 nan 0.000 0.433 421 D N -0.910 119.556 120.400 0.109 0.000 2.178 421 D HA -0.145 4.494 4.640 -0.001 0.000 0.202 421 D C 2.371 178.724 176.300 0.088 0.000 0.974 421 D CA 1.590 55.689 54.000 0.164 0.000 0.841 421 D CB 0.035 40.932 40.800 0.161 0.000 0.953 421 D HN 0.337 nan 8.370 nan 0.000 0.478 422 S N 0.497 116.225 115.700 0.047 0.000 2.453 422 S HA -0.091 4.379 4.470 -0.001 0.000 0.231 422 S C 2.132 176.744 174.600 0.020 0.000 1.005 422 S CA 0.464 58.679 58.200 0.025 0.000 0.949 422 S CB -0.447 62.755 63.200 0.004 0.000 0.774 422 S HN 0.495 nan 8.310 nan 0.000 0.510 423 I N -0.537 120.047 120.570 0.025 0.000 2.585 423 I HA 0.091 4.260 4.170 -0.001 0.000 0.254 423 I C 1.652 177.793 176.117 0.041 0.000 1.129 423 I CA 1.075 62.388 61.300 0.021 0.000 1.455 423 I CB -0.611 37.395 38.000 0.009 0.000 1.111 423 I HN 0.069 nan 8.210 nan 0.000 0.433 424 N N 1.991 120.734 118.700 0.072 0.000 2.106 424 N HA 0.137 4.877 4.740 -0.001 0.000 0.188 424 N C 0.898 176.443 175.510 0.057 0.000 1.029 424 N CA 1.644 54.742 53.050 0.080 0.000 0.848 424 N CB -0.424 38.141 38.487 0.130 0.000 1.007 424 N HN 0.678 nan 8.380 nan 0.000 0.423 425 G N -1.752 107.084 108.800 0.060 0.000 2.784 425 G HA2 0.473 4.432 3.960 -0.001 0.000 0.686 425 G HA3 0.473 4.432 3.960 -0.001 0.000 0.686 425 G C -0.045 174.887 174.900 0.053 0.000 1.156 425 G CA -0.258 44.870 45.100 0.045 0.000 0.757 425 G HN 0.867 nan 8.290 nan 0.000 0.642 426 G N -0.372 108.456 108.800 0.047 0.000 2.566 426 G HA2 0.386 4.345 3.960 -0.001 0.000 0.599 426 G HA3 0.386 4.345 3.960 -0.001 0.000 0.599 426 G C -0.038 174.898 174.900 0.060 0.000 1.292 426 G CA 0.696 45.823 45.100 0.044 0.000 0.922 426 G HN 1.806 nan 8.290 nan 0.000 0.514 427 E N -0.594 119.638 120.200 0.053 0.000 2.660 427 E HA 0.534 4.884 4.350 -0.001 0.000 0.216 427 E C 1.996 178.638 176.600 0.071 0.000 0.986 427 E CA 1.241 57.682 56.400 0.067 0.000 1.037 427 E CB 0.657 30.388 29.700 0.051 0.000 1.041 427 E HN 1.493 nan 8.360 nan 0.000 0.480 428 A N -0.186 122.656 122.820 0.037 0.000 1.908 428 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 428 A C 1.832 179.397 177.584 -0.032 0.000 1.181 428 A CA 1.549 53.562 52.037 -0.039 0.000 0.627 428 A CB -0.645 18.272 19.000 -0.138 0.000 0.818 428 A HN 0.517 nan 8.150 nan 0.000 0.445 429 Y N -0.131 120.213 120.300 0.073 0.000 2.263 429 Y HA -0.156 4.394 4.550 -0.001 0.000 0.292 429 Y C 2.706 178.666 175.900 0.100 0.000 1.130 429 Y CA 1.680 59.833 58.100 0.088 0.000 1.179 429 Y CB -0.381 38.123 38.460 0.073 0.000 0.998 429 Y HN 0.407 nan 8.280 nan 0.000 0.532 430 Q N -0.041 119.903 119.800 0.239 0.000 2.167 430 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 430 Q C 2.195 178.284 176.000 0.149 0.000 0.970 430 Q CA 1.155 57.063 55.803 0.175 0.000 0.855 430 Q CB -0.075 28.741 28.738 0.129 0.000 0.911 430 Q HN 0.368 nan 8.270 nan 0.000 0.438 431 K N 0.151 120.623 120.400 0.119 0.000 2.057 431 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 431 K C 1.959 178.629 176.600 0.116 0.000 1.049 431 K CA 1.063 57.405 56.287 0.091 0.000 0.931 431 K CB 0.064 32.598 32.500 0.058 0.000 0.714 431 K HN 0.053 nan 8.250 nan 0.000 0.440 432 V N 0.779 120.784 119.914 0.152 0.000 2.343 432 V HA -0.329 3.790 4.120 -0.001 0.000 0.247 432 V C 2.432 178.694 176.094 0.281 0.000 1.051 432 V CA 1.592 64.014 62.300 0.204 0.000 1.036 432 V CB -0.425 31.542 31.823 0.240 0.000 0.654 432 V HN 0.470 nan 8.190 nan 0.000 0.451 433 C N 0.010 119.509 119.300 0.331 0.000 2.413 433 C HA -0.169 4.290 4.460 -0.001 0.000 0.276 433 C C 2.525 177.661 174.990 0.243 0.000 1.236 433 C CA 0.999 60.293 59.018 0.460 0.000 1.735 433 C CB -1.056 26.919 27.740 0.392 0.000 2.031 433 C HN 0.596 nan 8.230 nan 0.000 0.474 434 D N 0.358 120.845 120.400 0.146 0.000 2.144 434 D HA -0.091 4.548 4.640 -0.001 0.000 0.200 434 D C 2.124 178.425 176.300 0.000 0.000 0.978 434 D CA 1.074 55.109 54.000 0.058 0.000 0.833 434 D CB -0.408 40.425 40.800 0.056 0.000 0.961 434 D HN 0.629 nan 8.370 nan 0.000 0.470 435 E N 0.226 120.438 120.200 0.021 0.000 2.015 435 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 435 E C 2.385 178.926 176.600 -0.099 0.000 0.991 435 E CA 0.524 56.914 56.400 -0.017 0.000 0.802 435 E CB -0.084 29.631 29.700 0.026 0.000 0.759 435 E HN 0.225 nan 8.360 nan 0.000 0.447 436 L N 0.704 121.861 121.223 -0.110 0.000 2.093 436 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 436 L C 2.577 179.091 176.870 -0.593 0.000 1.085 436 L CA 0.351 55.007 54.840 -0.306 0.000 0.755 436 L CB -0.370 41.588 42.059 -0.167 0.000 0.904 436 L HN 0.067 nan 8.230 nan 0.000 0.435 437 V N 0.386 119.884 119.914 -0.695 0.000 2.568 437 V HA -0.315 3.805 4.120 -0.001 0.000 0.253 437 V C 2.595 178.523 176.094 -0.278 0.000 1.072 437 V CA 1.801 63.707 62.300 -0.656 0.000 1.084 437 V CB -0.213 31.346 31.823 -0.441 0.000 0.676 437 V HN 0.462 nan 8.190 nan 0.000 0.469 438 A N -1.336 121.342 122.820 -0.237 0.000 1.969 438 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 438 A C 2.265 179.740 177.584 -0.181 0.000 1.169 438 A CA 1.806 53.753 52.037 -0.150 0.000 0.635 438 A CB -1.091 17.842 19.000 -0.112 0.000 0.810 438 A HN 0.682 nan 8.150 nan 0.000 0.445 439 C N -1.347 117.760 119.300 -0.321 0.000 2.409 439 C HA -0.102 4.357 4.460 -0.001 0.000 0.284 439 C C 2.215 177.038 174.990 -0.278 0.000 1.354 439 C CA 0.597 59.397 59.018 -0.362 0.000 1.787 439 C CB -1.938 25.462 27.740 -0.567 0.000 1.900 439 C HN 0.620 nan 8.230 nan 0.000 0.520 440 F N 0.952 120.877 119.950 -0.041 0.000 2.259 440 F HA -0.038 4.489 4.527 -0.001 0.000 0.298 440 F C 2.155 177.939 175.800 -0.027 0.000 1.088 440 F CA 1.314 59.293 58.000 -0.034 0.000 1.358 440 F CB -0.589 38.327 39.000 -0.140 0.000 1.040 440 F HN 0.193 nan 8.300 nan 0.000 0.505 441 D N -0.856 119.594 120.400 0.083 0.000 2.289 441 D HA -0.041 4.599 4.640 -0.001 0.000 0.207 441 D C 0.277 176.588 176.300 0.019 0.000 0.966 441 D CA 0.858 54.883 54.000 0.041 0.000 0.868 441 D CB -0.066 40.742 40.800 0.013 0.000 0.943 441 D HN 0.056 nan 8.370 nan 0.000 0.514 442 N N -0.233 118.464 118.700 -0.005 0.000 2.640 442 N HA 0.121 4.861 4.740 -0.001 0.000 0.262 442 N C -2.271 173.215 175.510 -0.039 0.000 1.174 442 N CA -1.522 51.518 53.050 -0.017 0.000 0.791 442 N CB 1.952 40.419 38.487 -0.033 0.000 1.279 442 N HN -0.241 nan 8.380 nan 0.000 0.535 443 P HA -0.081 nan 4.420 nan 0.000 0.223 443 P C 0.405 177.647 177.300 -0.097 0.000 1.144 443 P CA 0.936 64.008 63.100 -0.047 0.000 0.783 443 P CB 0.548 32.273 31.700 0.041 0.000 0.771 444 D N -0.549 119.822 120.400 -0.049 0.000 2.350 444 D HA -0.014 4.625 4.640 -0.001 0.000 0.216 444 D C 1.791 178.053 176.300 -0.064 0.000 0.968 444 D CA 0.617 54.592 54.000 -0.042 0.000 0.894 444 D CB -0.080 40.708 40.800 -0.020 0.000 0.909 444 D HN 0.279 nan 8.370 nan 0.000 0.520 445 L N 0.588 121.755 121.223 -0.094 0.000 2.492 445 L HA 0.002 4.342 4.340 -0.001 0.000 0.223 445 L C 1.424 178.242 176.870 -0.087 0.000 1.132 445 L CA 0.273 55.054 54.840 -0.099 0.000 0.850 445 L CB -0.310 41.678 42.059 -0.118 0.000 0.966 445 L HN -0.020 nan 8.230 nan 0.000 0.454 446 T N -3.803 110.662 114.554 -0.149 0.000 2.868 446 T HA 0.103 4.453 4.350 -0.001 0.000 0.292 446 T C 1.061 175.851 174.700 0.150 0.000 1.028 446 T CA -0.525 61.473 62.100 -0.170 0.000 1.059 446 T CB 0.736 69.311 68.868 -0.489 0.000 0.991 446 T HN -0.116 nan 8.240 nan 0.000 0.531 447 F N 1.172 121.114 119.950 -0.014 0.000 2.202 447 F HA -0.074 4.453 4.527 -0.001 0.000 0.301 447 F C 2.975 178.852 175.800 0.128 0.000 1.082 447 F CA 1.181 59.313 58.000 0.219 0.000 1.313 447 F CB -1.481 37.676 39.000 0.261 0.000 1.024 447 F HN 0.792 nan 8.300 nan 0.000 0.495 448 S N -0.041 115.775 115.700 0.194 0.000 2.377 448 S HA 0.004 4.473 4.470 -0.001 0.000 0.223 448 S C 2.325 176.958 174.600 0.056 0.000 1.030 448 S CA 0.616 58.873 58.200 0.095 0.000 0.970 448 S CB -0.999 62.224 63.200 0.039 0.000 0.830 448 S HN 0.212 nan 8.310 nan 0.000 0.473 449 A N 2.746 125.581 122.820 0.025 0.000 1.892 449 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 449 A C 2.401 180.003 177.584 0.029 0.000 1.188 449 A CA 1.807 53.852 52.037 0.014 0.000 0.631 449 A CB -0.705 18.290 19.000 -0.009 0.000 0.822 449 A HN 0.586 nan 8.150 nan 0.000 0.447 450 R N -1.392 119.152 120.500 0.074 0.000 2.066 450 R HA -0.016 4.324 4.340 -0.001 0.000 0.232 450 R C 2.046 178.440 176.300 0.156 0.000 1.131 450 R CA 1.415 57.570 56.100 0.091 0.000 0.955 450 R CB -0.454 29.869 30.300 0.038 0.000 0.851 450 R HN 0.516 nan 8.270 nan 0.000 0.432 451 I N 0.616 121.307 120.570 0.202 0.000 2.439 451 I HA -0.152 4.018 4.170 -0.001 0.000 0.251 451 I C 1.808 177.900 176.117 -0.043 0.000 1.139 451 I CA 0.834 62.162 61.300 0.046 0.000 1.438 451 I CB -0.124 37.809 38.000 -0.112 0.000 1.085 451 I HN 0.084 nan 8.210 nan 0.000 0.427 452 L N 0.619 121.820 121.223 -0.038 0.000 2.042 452 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 452 L C 2.581 179.373 176.870 -0.129 0.000 1.076 452 L CA 1.782 56.557 54.840 -0.108 0.000 0.749 452 L CB -0.768 41.225 42.059 -0.111 0.000 0.893 452 L HN 0.159 nan 8.230 nan 0.000 0.432 453 R N -1.180 119.275 120.500 -0.074 0.000 2.103 453 R HA -0.185 4.155 4.340 -0.001 0.000 0.242 453 R C 2.523 178.789 176.300 -0.057 0.000 1.142 453 R CA 1.602 57.663 56.100 -0.066 0.000 0.960 453 R CB -0.676 29.606 30.300 -0.030 0.000 0.858 453 R HN 0.424 nan 8.270 nan 0.000 0.439 454 S N 0.013 115.693 115.700 -0.034 0.000 2.402 454 S HA -0.074 4.396 4.470 -0.001 0.000 0.229 454 S C 1.816 176.377 174.600 -0.065 0.000 1.021 454 S CA 1.126 59.312 58.200 -0.024 0.000 0.974 454 S CB 0.074 63.273 63.200 -0.001 0.000 0.800 454 S HN 0.204 nan 8.310 nan 0.000 0.484 455 M N 0.047 119.584 119.600 -0.106 0.000 2.357 455 M HA 0.196 4.675 4.480 -0.001 0.000 0.266 455 M C 1.821 178.054 176.300 -0.113 0.000 1.095 455 M CA 0.806 56.041 55.300 -0.108 0.000 1.156 455 M CB -0.219 32.308 32.600 -0.122 0.000 1.365 455 M HN 0.249 nan 8.290 nan 0.000 0.447 456 I N 0.475 120.939 120.570 -0.177 0.000 2.530 456 I HA -0.295 3.875 4.170 -0.001 0.000 0.257 456 I C 1.696 177.765 176.117 -0.079 0.000 1.179 456 I CA 1.409 62.596 61.300 -0.188 0.000 1.440 456 I CB -0.278 37.567 38.000 -0.258 0.000 1.087 456 I HN 0.350 nan 8.210 nan 0.000 0.440 457 D N -0.347 120.019 120.400 -0.057 0.000 2.338 457 D HA -0.083 4.557 4.640 -0.001 0.000 0.224 457 D C 1.712 178.011 176.300 -0.003 0.000 0.967 457 D CA 1.305 55.291 54.000 -0.023 0.000 0.896 457 D CB 0.347 41.137 40.800 -0.017 0.000 1.028 457 D HN 0.202 nan 8.370 nan 0.000 0.493 458 T N -2.711 111.842 114.554 -0.001 0.000 3.040 458 T HA 0.511 4.861 4.350 -0.001 0.000 0.266 458 T C 0.903 175.621 174.700 0.030 0.000 1.005 458 T CA -0.004 62.109 62.100 0.022 0.000 0.906 458 T CB 0.739 69.627 68.868 0.033 0.000 1.082 458 T HN 0.316 nan 8.240 nan 0.000 0.531 459 G N 1.596 110.402 108.800 0.009 0.000 2.787 459 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.685 459 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.685 459 G C 0.472 175.375 174.900 0.005 0.000 1.437 459 G CA -0.400 44.711 45.100 0.019 0.000 0.872 459 G HN 0.290 nan 8.290 nan 0.000 0.566 460 I N 1.563 122.138 120.570 0.008 0.000 2.163 460 I HA -0.176 3.993 4.170 -0.001 0.000 0.243 460 I C 3.072 179.255 176.117 0.109 0.000 1.085 460 I CA 2.147 63.459 61.300 0.020 0.000 1.347 460 I CB -0.938 37.088 38.000 0.043 0.000 1.044 460 I HN 0.794 nan 8.210 nan 0.000 0.408 461 G N 1.018 109.880 108.800 0.103 0.000 2.639 461 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.216 461 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.216 461 G C 1.704 176.800 174.900 0.326 0.000 1.267 461 G CA 1.097 46.353 45.100 0.260 0.000 0.801 461 G HN 0.479 nan 8.290 nan 0.000 0.592 462 G N -0.085 108.838 108.800 0.205 0.000 2.529 462 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.219 462 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.219 462 G C 1.880 176.824 174.900 0.073 0.000 1.177 462 G CA 2.031 47.215 45.100 0.141 0.000 0.773 462 G HN 0.438 nan 8.290 nan 0.000 0.573 463 T N 0.767 115.315 114.554 -0.010 0.000 2.788 463 T HA -0.029 4.321 4.350 -0.001 0.000 0.268 463 T C 2.460 176.993 174.700 -0.279 0.000 1.044 463 T CA 1.549 63.569 62.100 -0.132 0.000 1.139 463 T CB -0.524 68.176 68.868 -0.281 0.000 0.867 463 T HN 0.395 nan 8.240 nan 0.000 0.454 464 G N 1.489 110.053 108.800 -0.394 0.000 2.404 464 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.215 464 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.215 464 G C 1.618 176.195 174.900 -0.537 0.000 1.174 464 G CA 0.520 45.036 45.100 -0.973 0.000 0.780 464 G HN 0.408 nan 8.290 nan 0.000 0.537 465 K N 0.609 120.973 120.400 -0.060 0.000 2.032 465 K HA -0.014 4.305 4.320 -0.001 0.000 0.209 465 K C 2.988 179.614 176.600 0.043 0.000 1.048 465 K CA 1.027 57.388 56.287 0.124 0.000 0.927 465 K CB -0.315 32.317 32.500 0.221 0.000 0.712 465 K HN 0.248 nan 8.250 nan 0.000 0.441 466 A N 1.368 124.219 122.820 0.051 0.000 1.869 466 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 466 A C 2.025 179.575 177.584 -0.057 0.000 1.203 466 A CA 1.780 53.833 52.037 0.027 0.000 0.638 466 A CB -0.963 18.090 19.000 0.088 0.000 0.831 466 A HN 0.213 nan 8.150 nan 0.000 0.450 467 F N 0.086 119.828 119.950 -0.347 0.000 2.171 467 F HA -0.061 4.466 4.527 -0.001 0.000 0.300 467 F C 2.829 178.311 175.800 -0.530 0.000 1.090 467 F CA 0.590 58.230 58.000 -0.601 0.000 1.293 467 F CB -0.928 37.728 39.000 -0.572 0.000 1.013 467 F HN 0.276 nan 8.300 nan 0.000 0.486 468 A N 0.035 122.813 122.820 -0.071 0.000 1.873 468 A HA -0.304 4.015 4.320 -0.001 0.000 0.218 468 A C 2.145 179.747 177.584 0.031 0.000 1.193 468 A CA 2.189 54.247 52.037 0.036 0.000 0.629 468 A CB -0.975 18.076 19.000 0.086 0.000 0.826 468 A HN 0.371 nan 8.150 nan 0.000 0.447 469 E N 0.123 120.314 120.200 -0.015 0.000 2.031 469 E HA -0.056 4.293 4.350 -0.001 0.000 0.193 469 E C 2.023 178.590 176.600 -0.056 0.000 0.994 469 E CA 1.874 58.263 56.400 -0.017 0.000 0.800 469 E CB -0.573 29.115 29.700 -0.020 0.000 0.752 469 E HN 0.457 nan 8.360 nan 0.000 0.447 470 A N -0.105 122.617 122.820 -0.163 0.000 1.873 470 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 470 A C 2.203 179.765 177.584 -0.037 0.000 1.193 470 A CA 1.856 53.782 52.037 -0.184 0.000 0.629 470 A CB -1.232 17.534 19.000 -0.391 0.000 0.826 470 A HN 0.474 nan 8.150 nan 0.000 0.447 471 Y N -0.317 119.958 120.300 -0.043 0.000 2.181 471 Y HA -0.155 4.395 4.550 -0.001 0.000 0.288 471 Y C 2.523 178.421 175.900 -0.003 0.000 1.146 471 Y CA 1.085 59.173 58.100 -0.020 0.000 1.164 471 Y CB -0.845 37.621 38.460 0.011 0.000 0.982 471 Y HN 0.395 nan 8.280 nan 0.000 0.515 472 R N 0.562 121.163 120.500 0.169 0.000 2.082 472 R HA -0.189 4.150 4.340 -0.001 0.000 0.234 472 R C 1.918 178.249 176.300 0.053 0.000 1.136 472 R CA 1.856 58.014 56.100 0.098 0.000 0.935 472 R CB -0.224 30.121 30.300 0.076 0.000 0.842 472 R HN 0.300 nan 8.270 nan 0.000 0.430 473 N N 0.960 119.680 118.700 0.033 0.000 2.061 473 N HA -0.207 4.532 4.740 -0.001 0.000 0.193 473 N C 2.008 177.526 175.510 0.013 0.000 1.030 473 N CA 1.476 54.532 53.050 0.010 0.000 0.856 473 N CB -0.495 37.988 38.487 -0.007 0.000 1.023 473 N HN 0.255 nan 8.380 nan 0.000 0.424 474 L N 0.845 122.088 121.223 0.033 0.000 1.990 474 L HA -0.173 4.166 4.340 -0.001 0.000 0.213 474 L C 2.370 179.246 176.870 0.009 0.000 1.072 474 L CA 1.140 55.995 54.840 0.026 0.000 0.755 474 L CB -0.513 41.579 42.059 0.056 0.000 0.889 474 L HN 0.135 nan 8.230 nan 0.000 0.432 475 L N -1.111 120.123 121.223 0.020 0.000 2.093 475 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 475 L C 2.855 179.715 176.870 -0.016 0.000 1.085 475 L CA 0.832 55.670 54.840 -0.002 0.000 0.755 475 L CB -0.527 41.542 42.059 0.016 0.000 0.904 475 L HN 0.238 nan 8.230 nan 0.000 0.435 476 R N 0.316 120.808 120.500 -0.013 0.000 2.127 476 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 476 R C 2.248 178.528 176.300 -0.033 0.000 1.134 476 R CA 1.771 57.852 56.100 -0.032 0.000 0.975 476 R CB -0.450 29.834 30.300 -0.027 0.000 0.865 476 R HN 0.529 nan 8.270 nan 0.000 0.447 477 E N 1.327 121.513 120.200 -0.023 0.000 2.400 477 E HA -0.005 4.344 4.350 -0.001 0.000 0.195 477 E C 0.316 176.903 176.600 -0.022 0.000 1.012 477 E CA 0.137 56.524 56.400 -0.022 0.000 0.875 477 E CB -0.043 29.646 29.700 -0.018 0.000 0.859 477 E HN 0.471 nan 8.360 nan 0.000 0.498 478 E N 1.790 121.975 120.200 -0.024 0.000 2.290 478 E HA 0.190 4.539 4.350 -0.001 0.000 0.277 478 E C -2.236 174.351 176.600 -0.022 0.000 1.035 478 E CA -1.930 54.455 56.400 -0.025 0.000 0.873 478 E CB 1.127 30.808 29.700 -0.032 0.000 1.029 478 E HN 0.325 nan 8.360 nan 0.000 0.419 479 P HA 0.056 nan 4.420 nan 0.000 0.274 479 P C -0.330 176.964 177.300 -0.011 0.000 1.231 479 P CA -0.186 62.908 63.100 -0.009 0.000 0.790 479 P CB 0.748 32.443 31.700 -0.008 0.000 0.951 480 L N 1.647 122.874 121.223 0.007 0.000 2.467 480 L HA 0.067 4.406 4.340 -0.001 0.000 0.270 480 L C 1.636 178.490 176.870 -0.027 0.000 1.205 480 L CA 0.497 55.339 54.840 0.003 0.000 0.828 480 L CB -0.165 41.929 42.059 0.059 0.000 1.101 480 L HN 0.507 nan 8.230 nan 0.000 0.479 481 E N 0.935 121.096 120.200 -0.065 0.000 2.441 481 E HA 0.144 4.493 4.350 -0.001 0.000 0.207 481 E C 1.501 178.045 176.600 -0.092 0.000 0.803 481 E CA 0.202 56.561 56.400 -0.069 0.000 1.240 481 E CB 0.650 30.306 29.700 -0.072 0.000 1.233 481 E HN 0.592 nan 8.360 nan 0.000 0.590 482 I N 0.851 121.323 120.570 -0.164 0.000 3.136 482 I HA 0.084 4.254 4.170 -0.001 0.000 0.262 482 I C 0.604 176.576 176.117 -0.241 0.000 1.132 482 I CA 0.087 61.273 61.300 -0.190 0.000 1.450 482 I CB 0.477 38.315 38.000 -0.270 0.000 1.315 482 I HN -0.103 nan 8.210 nan 0.000 0.460 483 L N 2.235 123.225 121.223 -0.388 0.000 2.397 483 L HA 0.270 4.610 4.340 -0.001 0.000 0.271 483 L C -0.099 176.678 176.870 -0.156 0.000 1.148 483 L CA -0.129 54.459 54.840 -0.419 0.000 0.825 483 L CB 0.408 41.964 42.059 -0.839 0.000 1.117 483 L HN 0.165 nan 8.230 nan 0.000 0.456 484 R N 1.040 121.476 120.500 -0.106 0.000 2.536 484 R HA 0.140 4.479 4.340 -0.001 0.000 0.279 484 R C 0.865 177.229 176.300 0.107 0.000 1.001 484 R CA -0.691 55.417 56.100 0.013 0.000 1.027 484 R CB 1.220 31.523 30.300 0.006 0.000 1.096 484 R HN 0.594 nan 8.270 nan 0.000 0.502 485 E N 1.448 121.756 120.200 0.180 0.000 2.147 485 E HA -0.316 4.033 4.350 -0.001 0.000 0.199 485 E C 0.683 177.400 176.600 0.196 0.000 1.005 485 E CA 1.771 58.325 56.400 0.257 0.000 0.810 485 E CB 0.242 30.071 29.700 0.215 0.000 0.736 485 E HN 0.528 nan 8.360 nan 0.000 0.460 486 E N 0.772 121.041 120.200 0.114 0.000 2.118 486 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 486 E C 1.671 178.307 176.600 0.060 0.000 0.992 486 E CA 1.484 57.931 56.400 0.079 0.000 0.804 486 E CB -0.091 29.639 29.700 0.050 0.000 0.741 486 E HN 0.377 nan 8.360 nan 0.000 0.458 487 D N -0.672 119.737 120.400 0.015 0.000 2.183 487 D HA -0.100 4.539 4.640 -0.001 0.000 0.203 487 D C 1.598 177.886 176.300 -0.021 0.000 0.969 487 D CA 0.718 54.701 54.000 -0.029 0.000 0.842 487 D CB -0.180 40.536 40.800 -0.139 0.000 0.957 487 D HN 0.209 nan 8.370 nan 0.000 0.484 488 F N 0.801 120.731 119.950 -0.034 0.000 2.186 488 F HA -0.124 4.402 4.527 -0.001 0.000 0.299 488 F C 2.506 178.289 175.800 -0.028 0.000 1.090 488 F CA 0.458 58.393 58.000 -0.109 0.000 1.307 488 F CB -0.590 37.929 39.000 -0.802 0.000 1.019 488 F HN -0.178 nan 8.300 nan 0.000 0.489 489 V N -0.181 119.836 119.914 0.172 0.000 2.323 489 V HA -0.251 3.868 4.120 -0.001 0.000 0.244 489 V C 2.583 178.720 176.094 0.072 0.000 1.041 489 V CA 1.642 64.024 62.300 0.137 0.000 1.025 489 V CB -1.342 30.558 31.823 0.127 0.000 0.656 489 V HN 0.333 nan 8.190 nan 0.000 0.451 490 A N 0.097 122.942 122.820 0.041 0.000 1.883 490 A HA -0.282 4.038 4.320 -0.001 0.000 0.217 490 A C 2.203 179.752 177.584 -0.058 0.000 1.186 490 A CA 2.247 54.283 52.037 -0.001 0.000 0.624 490 A CB -0.543 18.456 19.000 -0.000 0.000 0.822 490 A HN 0.534 nan 8.150 nan 0.000 0.444 491 E N 0.112 120.248 120.200 -0.107 0.000 2.106 491 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 491 E C 2.120 178.573 176.600 -0.246 0.000 0.984 491 E CA 1.447 57.659 56.400 -0.313 0.000 0.806 491 E CB -0.343 28.999 29.700 -0.596 0.000 0.750 491 E HN 0.593 nan 8.360 nan 0.000 0.458 492 R N 0.512 120.995 120.500 -0.028 0.000 2.096 492 R HA -0.207 4.133 4.340 -0.001 0.000 0.240 492 R C 2.081 178.391 176.300 0.017 0.000 1.139 492 R CA 2.059 58.203 56.100 0.072 0.000 0.952 492 R CB -0.259 30.129 30.300 0.147 0.000 0.854 492 R HN 0.217 nan 8.270 nan 0.000 0.436 493 E N -0.091 120.110 120.200 0.001 0.000 2.031 493 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 493 E C 2.022 178.600 176.600 -0.036 0.000 0.994 493 E CA 1.310 57.707 56.400 -0.006 0.000 0.800 493 E CB -0.162 29.538 29.700 0.001 0.000 0.752 493 E HN 0.531 nan 8.360 nan 0.000 0.447 494 A N 1.185 123.960 122.820 -0.076 0.000 1.972 494 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 494 A C 2.301 179.822 177.584 -0.105 0.000 1.169 494 A CA 1.872 53.852 52.037 -0.094 0.000 0.635 494 A CB -0.630 18.293 19.000 -0.128 0.000 0.810 494 A HN 0.337 nan 8.150 nan 0.000 0.446 495 S N -0.205 115.415 115.700 -0.133 0.000 2.355 495 S HA -0.176 4.293 4.470 -0.001 0.000 0.222 495 S C 1.732 176.319 174.600 -0.022 0.000 1.031 495 S CA 1.417 59.558 58.200 -0.098 0.000 0.993 495 S CB -0.456 62.683 63.200 -0.102 0.000 0.859 495 S HN 0.631 nan 8.310 nan 0.000 0.453 496 E N 1.145 121.345 120.200 0.000 0.000 2.106 496 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 496 E C 2.346 178.945 176.600 -0.002 0.000 0.984 496 E CA 0.756 57.166 56.400 0.016 0.000 0.806 496 E CB -0.153 29.565 29.700 0.029 0.000 0.750 496 E HN 0.558 nan 8.360 nan 0.000 0.458 497 R N 0.991 121.482 120.500 -0.015 0.000 2.083 497 R HA -0.176 4.164 4.340 -0.001 0.000 0.237 497 R C 2.106 178.392 176.300 -0.024 0.000 1.137 497 R CA 1.588 57.676 56.100 -0.019 0.000 0.951 497 R CB -0.044 30.241 30.300 -0.025 0.000 0.851 497 R HN 0.045 nan 8.270 nan 0.000 0.434 498 R N 0.004 120.484 120.500 -0.033 0.000 2.115 498 R HA -0.149 4.190 4.340 -0.001 0.000 0.230 498 R C 2.478 178.760 176.300 -0.030 0.000 1.111 498 R CA 1.711 57.790 56.100 -0.035 0.000 0.976 498 R CB -0.169 30.102 30.300 -0.048 0.000 0.870 498 R HN 0.445 nan 8.270 nan 0.000 0.445 499 Q N 0.577 120.365 119.800 -0.019 0.000 2.046 499 Q HA -0.237 4.102 4.340 -0.001 0.000 0.200 499 Q C 2.459 178.444 176.000 -0.024 0.000 0.975 499 Q CA 2.082 57.876 55.803 -0.016 0.000 0.836 499 Q CB -0.056 28.686 28.738 0.007 0.000 0.896 499 Q HN 0.379 nan 8.270 nan 0.000 0.428 500 Q N 0.280 120.069 119.800 -0.018 0.000 2.061 500 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 500 Q C 1.967 177.952 176.000 -0.025 0.000 0.984 500 Q CA 2.421 58.212 55.803 -0.020 0.000 0.846 500 Q CB -1.824 26.906 28.738 -0.013 0.000 0.902 500 Q HN 0.815 nan 8.270 nan 0.000 0.421 501 E N -0.019 120.166 120.200 -0.024 0.000 2.267 501 E HA -0.075 4.274 4.350 -0.001 0.000 0.197 501 E C 1.934 178.515 176.600 -0.033 0.000 0.998 501 E CA 1.626 58.011 56.400 -0.025 0.000 0.830 501 E CB -0.555 29.131 29.700 -0.023 0.000 0.751 501 E HN 0.817 nan 8.360 nan 0.000 0.491 502 M N -0.876 118.699 119.600 -0.042 0.000 2.299 502 M HA 0.063 4.543 4.480 -0.001 0.000 0.264 502 M C 2.362 178.620 176.300 -0.071 0.000 1.095 502 M CA 1.150 56.414 55.300 -0.060 0.000 1.165 502 M CB 0.220 32.776 32.600 -0.073 0.000 1.349 502 M HN 0.289 nan 8.290 nan 0.000 0.446 503 E N 0.500 120.661 120.200 -0.065 0.000 2.209 503 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 503 E C 1.867 178.435 176.600 -0.054 0.000 0.993 503 E CA 1.297 57.656 56.400 -0.068 0.000 0.819 503 E CB -0.070 29.599 29.700 -0.053 0.000 0.745 503 E HN 0.492 nan 8.360 nan 0.000 0.477 504 A N 0.929 123.725 122.820 -0.040 0.000 1.935 504 A HA 0.165 4.484 4.320 -0.001 0.000 0.214 504 A C 2.244 179.813 177.584 -0.026 0.000 1.178 504 A CA 0.889 52.909 52.037 -0.028 0.000 0.640 504 A CB -0.160 18.828 19.000 -0.020 0.000 0.825 504 A HN 0.243 nan 8.150 nan 0.000 0.447 505 A N -0.002 122.800 122.820 -0.031 0.000 2.248 505 A HA 0.052 4.372 4.320 -0.001 0.000 0.210 505 A C -0.029 177.540 177.584 -0.026 0.000 1.174 505 A CA 0.403 52.426 52.037 -0.023 0.000 0.750 505 A CB -0.416 18.570 19.000 -0.022 0.000 0.780 505 A HN 0.363 nan 8.150 nan 0.000 0.478 506 D N 0.398 120.772 120.400 -0.044 0.000 2.339 506 D HA 0.226 4.865 4.640 -0.001 0.000 0.256 506 D C 1.520 177.815 176.300 -0.008 0.000 1.214 506 D CA 0.850 54.822 54.000 -0.046 0.000 0.877 506 D CB 1.494 42.241 40.800 -0.088 0.000 1.111 506 D HN 0.444 nan 8.370 nan 0.000 0.478 507 T N 0.187 114.752 114.554 0.018 0.000 2.914 507 T HA -0.029 4.321 4.350 -0.001 0.000 0.240 507 T C 0.748 175.477 174.700 0.048 0.000 1.025 507 T CA -0.085 62.034 62.100 0.032 0.000 1.198 507 T CB -0.345 68.547 68.868 0.041 0.000 0.892 507 T HN 0.475 nan 8.240 nan 0.000 0.417 508 E N 3.821 124.068 120.200 0.077 0.000 2.390 508 E HA 0.403 4.752 4.350 -0.001 0.000 0.261 508 E C -2.440 174.229 176.600 0.114 0.000 1.076 508 E CA -2.105 54.355 56.400 0.100 0.000 0.905 508 E CB -0.077 29.705 29.700 0.137 0.000 0.984 508 E HN 0.328 nan 8.360 nan 0.000 0.427 509 P HA -0.016 nan 4.420 nan 0.000 0.278 509 P C 0.019 177.453 177.300 0.225 0.000 1.258 509 P CA -0.563 62.621 63.100 0.140 0.000 0.811 509 P CB 0.612 32.379 31.700 0.111 0.000 1.063 510 F N 2.333 122.324 119.950 0.069 0.000 2.043 510 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 510 F C 2.358 178.279 175.800 0.203 0.000 1.118 510 F CA 2.428 60.497 58.000 0.116 0.000 1.202 510 F CB -1.482 37.562 39.000 0.074 0.000 0.965 510 F HN 0.417 nan 8.300 nan 0.000 0.482 511 A N -0.603 122.213 122.820 -0.007 0.000 2.084 511 A HA -0.146 4.173 4.320 -0.001 0.000 0.221 511 A C 2.267 179.816 177.584 -0.059 0.000 1.161 511 A CA 2.042 54.004 52.037 -0.125 0.000 0.653 511 A CB -1.258 17.733 19.000 -0.016 0.000 0.802 511 A HN 0.333 nan 8.150 nan 0.000 0.457 512 V N -3.057 116.880 119.914 0.038 0.000 2.599 512 V HA -0.134 3.985 4.120 -0.001 0.000 0.245 512 V C 2.027 178.178 176.094 0.095 0.000 1.046 512 V CA 1.165 63.499 62.300 0.057 0.000 1.065 512 V CB -0.838 31.033 31.823 0.080 0.000 0.703 512 V HN 0.859 nan 8.190 nan 0.000 0.464 513 W N 0.519 121.802 121.300 -0.028 0.000 2.388 513 W HA -0.168 4.492 4.660 -0.001 0.000 0.294 513 W C 2.070 178.582 176.519 -0.012 0.000 1.212 513 W CA 1.443 58.789 57.345 0.001 0.000 1.271 513 W CB -0.136 29.324 29.460 0.001 0.000 1.126 513 W HN 0.188 nan 8.180 nan 0.000 0.535 514 L N 1.563 122.833 121.223 0.078 0.000 2.012 514 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 514 L C 2.428 179.231 176.870 -0.112 0.000 1.073 514 L CA 2.747 57.541 54.840 -0.076 0.000 0.748 514 L CB -1.549 40.331 42.059 -0.300 0.000 0.891 514 L HN 0.199 nan 8.230 nan 0.000 0.431 515 E N -0.091 120.053 120.200 -0.093 0.000 2.086 515 E HA -0.302 4.047 4.350 -0.001 0.000 0.205 515 E C 2.076 178.601 176.600 -0.125 0.000 1.027 515 E CA 2.247 58.597 56.400 -0.083 0.000 0.830 515 E CB -0.178 29.488 29.700 -0.057 0.000 0.751 515 E HN 0.510 nan 8.360 nan 0.000 0.456 516 K N -1.603 118.697 120.400 -0.166 0.000 2.288 516 K HA -0.101 4.219 4.320 -0.001 0.000 0.201 516 K C 1.451 177.781 176.600 -0.451 0.000 1.048 516 K CA 1.333 57.460 56.287 -0.267 0.000 0.956 516 K CB -0.036 32.303 32.500 -0.269 0.000 0.746 516 K HN 0.355 nan 8.250 nan 0.000 0.461 517 H N -0.964 117.797 119.070 -0.515 0.000 3.058 517 H HA 0.281 4.837 4.556 -0.001 0.000 0.258 517 H C 0.476 175.651 175.328 -0.255 0.000 1.015 517 H CA 0.078 55.794 56.048 -0.554 0.000 1.210 517 H CB 0.439 29.508 29.762 -1.156 0.000 1.481 517 H HN 0.116 nan 8.280 nan 0.000 0.492 518 A N 0.000 122.806 122.820 -0.024 0.000 2.254 518 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 518 A CA 0.000 52.091 52.037 0.090 0.000 0.836 518 A CB 0.000 19.029 19.000 0.049 0.000 0.831 518 A HN 0.000 nan 8.150 nan 0.000 0.486