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 3eqh_1_A DATA FIRST_RESID 39 DATA SEQUENCE ELELDEQQRK RLEAFLTQKQ KVGELKDDDF EKISELGAGN GGVVFKVSHK DATA SEQUENCE PSGLVMARKL IHLEIKPAIR NQIIRELQVL HECNSPYIVG FYGAFYSDGE DATA SEQUENCE ISICMEHMDG GSLDQVLKKA GRIPEQILGK VSIAVIKGLT YLREKHKIMH DATA SEQUENCE RDVKPSNILV NSRGEIKLCD FGVSGQLIDS MANSFVGTRS YMSPERLQGT DATA SEQUENCE HYSVQSDIWS MGLSLVEMAV GRYPIPPPDA KELELMFGCX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXPM AIFELLDYIV NEPPPKLPSG VFSLEFQDFV DATA SEQUENCE NKCLIKNPAE RADLKQLMVH AFIKRSDAEE VDFAGWLCST IGL 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.626 176.600 0.043 0.000 1.382 39 E CA 0.000 56.414 56.400 0.023 0.000 0.976 39 E CB 0.000 29.701 29.700 0.002 0.000 0.812 40 L N 1.763 123.026 121.223 0.068 0.000 2.645 40 L HA 0.250 4.589 4.340 -0.001 0.000 0.234 40 L C 0.210 177.145 176.870 0.108 0.000 1.165 40 L CA 0.220 55.129 54.840 0.115 0.000 0.944 40 L CB -0.189 41.961 42.059 0.152 0.000 1.149 40 L HN 0.025 nan 8.230 nan 0.000 0.446 41 E N 0.919 121.164 120.200 0.076 0.000 2.376 41 E HA 0.168 4.518 4.350 -0.001 0.000 0.266 41 E C -0.742 175.895 176.600 0.061 0.000 1.009 41 E CA -0.298 56.138 56.400 0.060 0.000 0.902 41 E CB 0.853 30.578 29.700 0.041 0.000 0.972 41 E HN 0.019 nan 8.360 nan 0.000 0.439 42 L N 4.246 125.495 121.223 0.043 0.000 2.312 42 L HA 0.143 4.483 4.340 -0.001 0.000 0.281 42 L C 0.492 177.370 176.870 0.013 0.000 1.070 42 L CA -0.244 54.607 54.840 0.020 0.000 0.805 42 L CB 0.625 42.682 42.059 -0.003 0.000 1.174 42 L HN 0.566 nan 8.230 nan 0.000 0.434 43 D N 2.018 122.421 120.400 0.005 0.000 2.414 43 D HA 0.049 4.688 4.640 -0.001 0.000 0.259 43 D C 0.620 176.919 176.300 -0.001 0.000 1.269 43 D CA -0.226 53.777 54.000 0.004 0.000 1.028 43 D CB 0.725 41.528 40.800 0.004 0.000 1.093 43 D HN 0.573 nan 8.370 nan 0.000 0.545 44 E N -0.684 119.517 120.200 0.002 0.000 2.023 44 E HA -0.258 4.091 4.350 -0.001 0.000 0.196 44 E C 1.859 178.458 176.600 -0.001 0.000 1.003 44 E CA 1.172 57.573 56.400 0.003 0.000 0.809 44 E CB -0.118 29.585 29.700 0.005 0.000 0.755 44 E HN 0.585 nan 8.360 nan 0.000 0.449 45 Q N 0.628 120.426 119.800 -0.003 0.000 2.135 45 Q HA -0.246 4.094 4.340 -0.001 0.000 0.204 45 Q C 2.116 178.105 176.000 -0.020 0.000 0.981 45 Q CA 1.458 57.257 55.803 -0.006 0.000 0.856 45 Q CB 0.080 28.816 28.738 -0.004 0.000 0.902 45 Q HN 0.331 nan 8.270 nan 0.000 0.425 46 Q N -0.392 119.387 119.800 -0.036 0.000 2.079 46 Q HA -0.131 4.208 4.340 -0.001 0.000 0.200 46 Q C 2.236 178.204 176.000 -0.053 0.000 0.974 46 Q CA 0.862 56.623 55.803 -0.071 0.000 0.840 46 Q CB -0.114 28.563 28.738 -0.101 0.000 0.898 46 Q HN 0.225 nan 8.270 nan 0.000 0.430 47 R N 1.306 121.790 120.500 -0.027 0.000 2.081 47 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 47 R C 2.088 178.392 176.300 0.006 0.000 1.131 47 R CA 1.259 57.354 56.100 -0.008 0.000 0.960 47 R CB -0.090 30.212 30.300 0.004 0.000 0.856 47 R HN 0.099 nan 8.270 nan 0.000 0.436 48 K N 0.453 120.857 120.400 0.007 0.000 2.057 48 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 48 K C 2.147 178.764 176.600 0.028 0.000 1.049 48 K CA 1.414 57.712 56.287 0.019 0.000 0.931 48 K CB 0.018 32.527 32.500 0.016 0.000 0.714 48 K HN 0.110 nan 8.250 nan 0.000 0.440 49 R N 0.321 120.830 120.500 0.015 0.000 2.092 49 R HA -0.044 4.296 4.340 -0.001 0.000 0.231 49 R C 2.326 178.659 176.300 0.055 0.000 1.119 49 R CA 0.787 56.903 56.100 0.027 0.000 0.970 49 R CB -0.200 30.093 30.300 -0.011 0.000 0.864 49 R HN 0.158 nan 8.270 nan 0.000 0.440 50 L N 1.399 122.636 121.223 0.023 0.000 2.046 50 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 50 L C 1.971 178.915 176.870 0.123 0.000 1.077 50 L CA 1.868 56.740 54.840 0.053 0.000 0.747 50 L CB -0.824 41.237 42.059 0.002 0.000 0.896 50 L HN 0.297 nan 8.230 nan 0.000 0.432 51 E N -0.518 119.732 120.200 0.082 0.000 2.077 51 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 51 E C 2.122 178.776 176.600 0.090 0.000 0.989 51 E CA 1.294 57.741 56.400 0.079 0.000 0.800 51 E CB 0.001 29.732 29.700 0.052 0.000 0.746 51 E HN 0.504 nan 8.360 nan 0.000 0.452 52 A N 1.114 123.991 122.820 0.096 0.000 1.902 52 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 52 A C 1.985 179.645 177.584 0.127 0.000 1.181 52 A CA 1.212 53.306 52.037 0.096 0.000 0.623 52 A CB -0.771 18.286 19.000 0.095 0.000 0.818 52 A HN 0.317 nan 8.150 nan 0.000 0.443 53 F N 0.417 120.388 119.950 0.035 0.000 2.102 53 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 53 F C 1.860 177.694 175.800 0.057 0.000 1.105 53 F CA 1.827 59.854 58.000 0.044 0.000 1.239 53 F CB -0.333 38.668 39.000 0.002 0.000 0.991 53 F HN 0.139 nan 8.300 nan 0.000 0.474 54 L N -0.325 120.960 121.223 0.103 0.000 2.046 54 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 54 L C 2.390 179.238 176.870 -0.037 0.000 1.077 54 L CA 1.999 56.853 54.840 0.024 0.000 0.747 54 L CB -1.257 40.866 42.059 0.108 0.000 0.896 54 L HN 0.115 nan 8.230 nan 0.000 0.432 55 T N -1.039 113.512 114.554 -0.005 0.000 2.684 55 T HA -0.259 4.090 4.350 -0.001 0.000 0.267 55 T C 1.894 176.572 174.700 -0.036 0.000 1.036 55 T CA 1.542 63.637 62.100 -0.008 0.000 1.148 55 T CB -0.263 68.612 68.868 0.012 0.000 0.863 55 T HN 0.398 nan 8.240 nan 0.000 0.436 56 Q N 0.622 120.386 119.800 -0.060 0.000 2.084 56 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 56 Q C 2.409 178.355 176.000 -0.090 0.000 0.978 56 Q CA 1.220 56.985 55.803 -0.064 0.000 0.844 56 Q CB -0.174 28.537 28.738 -0.045 0.000 0.898 56 Q HN 0.435 nan 8.270 nan 0.000 0.426 57 K N 0.999 121.296 120.400 -0.172 0.000 2.057 57 K HA -0.225 4.095 4.320 -0.001 0.000 0.207 57 K C 2.047 178.615 176.600 -0.054 0.000 1.049 57 K CA 1.427 57.647 56.287 -0.112 0.000 0.931 57 K CB 0.053 32.401 32.500 -0.253 0.000 0.714 57 K HN 0.215 nan 8.250 nan 0.000 0.440 58 Q N 0.230 120.000 119.800 -0.050 0.000 2.181 58 Q HA -0.150 4.189 4.340 -0.001 0.000 0.205 58 Q C 1.554 177.535 176.000 -0.032 0.000 0.980 58 Q CA 1.527 57.312 55.803 -0.030 0.000 0.862 58 Q CB 0.096 28.825 28.738 -0.017 0.000 0.905 58 Q HN 0.297 nan 8.270 nan 0.000 0.429 59 K N -0.115 120.263 120.400 -0.037 0.000 2.432 59 K HA 0.041 4.360 4.320 -0.001 0.000 0.196 59 K C 0.041 176.617 176.600 -0.040 0.000 1.038 59 K CA 0.148 56.415 56.287 -0.033 0.000 0.986 59 K CB 0.453 32.936 32.500 -0.028 0.000 0.782 59 K HN -0.034 nan 8.250 nan 0.000 0.485 60 V N 1.444 121.320 119.914 -0.062 0.000 2.432 60 V HA 0.204 4.323 4.120 -0.001 0.000 0.275 60 V C 0.938 176.991 176.094 -0.068 0.000 1.043 60 V CA -0.550 61.691 62.300 -0.099 0.000 0.925 60 V CB 1.211 32.907 31.823 -0.211 0.000 0.985 60 V HN 0.296 nan 8.190 nan 0.000 0.466 61 G N 3.087 111.859 108.800 -0.047 0.000 2.714 61 G HA2 0.265 4.224 3.960 -0.001 0.000 0.197 61 G HA3 0.265 4.224 3.960 -0.001 0.000 0.197 61 G C -0.049 174.828 174.900 -0.037 0.000 1.449 61 G CA -0.483 44.596 45.100 -0.034 0.000 1.065 61 G HN 0.651 nan 8.290 nan 0.000 0.575 62 E N -0.310 119.874 120.200 -0.027 0.000 2.452 62 E HA 0.066 4.415 4.350 -0.001 0.000 0.261 62 E C -0.230 176.337 176.600 -0.055 0.000 0.987 62 E CA -0.066 56.319 56.400 -0.025 0.000 0.926 62 E CB 0.265 29.949 29.700 -0.027 0.000 0.934 62 E HN 0.121 nan 8.360 nan 0.000 0.452 63 L N 5.175 126.363 121.223 -0.059 0.000 2.290 63 L HA 0.271 4.610 4.340 -0.001 0.000 0.284 63 L C 0.033 176.605 176.870 -0.496 0.000 1.078 63 L CA 0.075 54.838 54.840 -0.128 0.000 0.815 63 L CB 0.644 42.769 42.059 0.109 0.000 1.162 63 L HN 0.407 nan 8.230 nan 0.000 0.435 64 K N 1.697 121.836 120.400 -0.435 0.000 2.422 64 K HA 0.172 4.491 4.320 -0.001 0.000 0.251 64 K C 0.062 176.488 176.600 -0.291 0.000 0.933 64 K CA -0.783 55.209 56.287 -0.492 0.000 0.798 64 K CB 2.412 34.772 32.500 -0.235 0.000 1.238 64 K HN 0.391 nan 8.250 nan 0.000 0.428 65 D N 1.573 121.853 120.400 -0.200 0.000 2.154 65 D HA -0.239 4.400 4.640 -0.001 0.000 0.190 65 D C 0.746 177.145 176.300 0.165 0.000 1.003 65 D CA 1.909 56.026 54.000 0.194 0.000 0.849 65 D CB 0.269 41.186 40.800 0.195 0.000 0.942 65 D HN 0.525 nan 8.370 nan 0.000 0.446 66 D N -0.223 120.190 120.400 0.021 0.000 2.378 66 D HA -0.081 4.559 4.640 -0.001 0.000 0.222 66 D C 0.814 177.058 176.300 -0.093 0.000 0.980 66 D CA 0.528 54.514 54.000 -0.022 0.000 0.907 66 D CB -0.200 40.571 40.800 -0.049 0.000 0.899 66 D HN 0.378 nan 8.370 nan 0.000 0.527 67 D N -0.644 119.648 120.400 -0.180 0.000 2.340 67 D HA 0.015 4.654 4.640 -0.001 0.000 0.220 67 D C -0.059 175.891 176.300 -0.583 0.000 1.039 67 D CA 0.113 53.850 54.000 -0.440 0.000 0.866 67 D CB 0.098 40.541 40.800 -0.595 0.000 0.913 67 D HN 0.147 nan 8.370 nan 0.000 0.523 68 F N 0.827 120.741 119.950 -0.061 0.000 2.443 68 F HA 0.302 4.828 4.527 -0.001 0.000 0.335 68 F C 0.657 176.424 175.800 -0.055 0.000 1.104 68 F CA -0.978 57.008 58.000 -0.023 0.000 1.013 68 F CB 1.692 40.721 39.000 0.049 0.000 1.136 68 F HN -0.349 nan 8.300 nan 0.000 0.470 69 E N 3.425 123.704 120.200 0.131 0.000 2.185 69 E HA 0.237 4.587 4.350 -0.001 0.000 0.261 69 E C -0.951 175.678 176.600 0.048 0.000 0.879 69 E CA -0.986 55.440 56.400 0.043 0.000 0.756 69 E CB 1.194 30.891 29.700 -0.005 0.000 1.152 69 E HN 0.604 nan 8.360 nan 0.000 0.416 70 K N 4.621 125.016 120.400 -0.009 0.000 2.401 70 K HA 0.101 4.420 4.320 -0.001 0.000 0.278 70 K C 0.112 176.722 176.600 0.016 0.000 1.018 70 K CA 0.215 56.482 56.287 -0.032 0.000 0.981 70 K CB 0.605 33.010 32.500 -0.160 0.000 0.933 70 K HN 0.612 nan 8.250 nan 0.000 0.477 71 I N 1.463 122.065 120.570 0.054 0.000 3.565 71 I HA 0.039 4.209 4.170 -0.001 0.000 0.287 71 I C 0.044 176.207 176.117 0.076 0.000 1.193 71 I CA -0.013 61.314 61.300 0.045 0.000 1.402 71 I CB 0.583 38.592 38.000 0.016 0.000 1.284 71 I HN 0.844 nan 8.210 nan 0.000 0.454 72 S N -0.126 115.656 115.700 0.138 0.000 2.611 72 S HA 0.258 4.728 4.470 -0.001 0.000 0.270 72 S C -1.115 173.623 174.600 0.230 0.000 1.131 72 S CA -0.917 57.378 58.200 0.159 0.000 0.826 72 S CB 1.853 65.103 63.200 0.083 0.000 1.095 72 S HN 0.147 nan 8.310 nan 0.000 0.461 73 E N 0.549 120.826 120.200 0.128 0.000 2.194 73 E HA 0.445 4.794 4.350 -0.001 0.000 0.284 73 E C 0.286 176.817 176.600 -0.115 0.000 1.035 73 E CA -0.578 55.735 56.400 -0.145 0.000 0.836 73 E CB 0.595 30.175 29.700 -0.199 0.000 1.070 73 E HN 0.626 nan 8.360 nan 0.000 0.401 74 L N 3.562 124.699 121.223 -0.144 0.000 2.375 74 L HA 0.329 4.668 4.340 -0.001 0.000 0.215 74 L C 1.043 177.869 176.870 -0.073 0.000 1.108 74 L CA 0.556 55.368 54.840 -0.047 0.000 0.830 74 L CB 0.044 42.115 42.059 0.022 0.000 0.959 74 L HN 0.717 nan 8.230 nan 0.000 0.457 75 G N -1.016 107.693 108.800 -0.152 0.000 2.336 75 G HA2 0.494 4.453 3.960 -0.001 0.000 0.300 75 G HA3 0.494 4.453 3.960 -0.001 0.000 0.300 75 G C -2.056 172.752 174.900 -0.154 0.000 1.375 75 G CA -0.179 44.852 45.100 -0.115 0.000 0.885 75 G HN 0.109 nan 8.290 nan 0.000 0.599 76 A N -1.354 121.407 122.820 -0.099 0.000 2.532 76 A HA 1.111 5.431 4.320 -0.001 0.000 0.290 76 A C 0.200 177.760 177.584 -0.040 0.000 1.143 76 A CA 0.190 52.176 52.037 -0.085 0.000 0.728 76 A CB 1.778 20.732 19.000 -0.075 0.000 1.317 76 A HN 2.490 nan 8.150 nan 0.000 0.414 77 G N -0.855 107.930 108.800 -0.025 0.000 2.682 77 G HA2 0.454 4.414 3.960 -0.001 0.000 0.290 77 G HA3 0.454 4.414 3.960 -0.001 0.000 0.290 77 G C -0.560 174.344 174.900 0.008 0.000 1.425 77 G CA -0.567 44.531 45.100 -0.003 0.000 0.807 77 G HN 0.551 nan 8.290 nan 0.000 0.482 78 N N 0.021 118.735 118.700 0.023 0.000 2.515 78 N HA 0.003 4.742 4.740 -0.001 0.000 0.191 78 N C 1.531 177.056 175.510 0.025 0.000 1.182 78 N CA 0.842 53.911 53.050 0.032 0.000 0.879 78 N CB 0.904 39.426 38.487 0.059 0.000 0.984 78 N HN 0.564 nan 8.380 nan 0.000 0.453 79 G N -0.765 108.043 108.800 0.013 0.000 2.720 79 G HA2 0.436 4.395 3.960 -0.001 0.000 0.204 79 G HA3 0.436 4.395 3.960 -0.001 0.000 0.204 79 G C 0.502 175.409 174.900 0.013 0.000 1.113 79 G CA 0.513 45.615 45.100 0.004 0.000 0.805 79 G HN 0.511 nan 8.290 nan 0.000 0.536 80 G N -1.411 107.394 108.800 0.008 0.000 2.342 80 G HA2 0.458 4.418 3.960 -0.001 0.000 0.297 80 G HA3 0.458 4.418 3.960 -0.001 0.000 0.297 80 G C -1.909 172.984 174.900 -0.011 0.000 1.313 80 G CA -0.161 44.949 45.100 0.016 0.000 0.830 80 G HN 0.480 nan 8.290 nan 0.000 0.506 81 V N -0.712 119.195 119.914 -0.011 0.000 2.850 81 V HA 0.784 4.903 4.120 -0.001 0.000 0.315 81 V C -0.128 175.879 176.094 -0.146 0.000 1.064 81 V CA -0.744 61.488 62.300 -0.113 0.000 0.979 81 V CB 1.779 33.516 31.823 -0.143 0.000 1.039 81 V HN 0.706 nan 8.190 nan 0.000 0.452 82 V N 2.574 122.306 119.914 -0.303 0.000 2.588 82 V HA 0.580 4.699 4.120 -0.001 0.000 0.304 82 V C -1.006 174.863 176.094 -0.375 0.000 1.042 82 V CA -0.436 61.747 62.300 -0.195 0.000 0.877 82 V CB 1.495 33.268 31.823 -0.083 0.000 0.996 82 V HN 0.658 nan 8.190 nan 0.000 0.425 83 F N 2.180 122.131 119.950 0.002 0.000 2.546 83 F HA 0.546 5.073 4.527 -0.001 0.000 0.320 83 F C 0.225 176.029 175.800 0.008 0.000 1.076 83 F CA -0.828 57.174 58.000 0.003 0.000 0.928 83 F CB 2.056 41.047 39.000 -0.015 0.000 1.189 83 F HN 0.302 nan 8.300 nan 0.000 0.465 84 K N 3.241 123.753 120.400 0.186 0.000 2.262 84 K HA 0.598 4.917 4.320 -0.001 0.000 0.282 84 K C -1.054 175.586 176.600 0.066 0.000 1.066 84 K CA -0.351 55.958 56.287 0.035 0.000 0.901 84 K CB 0.698 33.142 32.500 -0.094 0.000 1.089 84 K HN 0.605 nan 8.250 nan 0.000 0.476 85 V N -0.053 119.899 119.914 0.065 0.000 3.155 85 V HA 0.649 4.768 4.120 -0.001 0.000 0.313 85 V C -0.836 175.333 176.094 0.125 0.000 1.162 85 V CA -0.934 61.433 62.300 0.112 0.000 1.048 85 V CB 1.714 33.633 31.823 0.160 0.000 1.092 85 V HN 0.683 nan 8.190 nan 0.000 0.447 86 S N 0.112 115.904 115.700 0.153 0.000 2.552 86 S HA 0.380 4.849 4.470 -0.001 0.000 0.314 86 S C -0.553 174.112 174.600 0.109 0.000 1.099 86 S CA -0.553 57.708 58.200 0.101 0.000 1.070 86 S CB 0.394 63.608 63.200 0.024 0.000 0.998 86 S HN 1.168 nan 8.310 nan 0.000 0.474 87 H N 4.724 123.761 119.070 -0.055 0.000 3.089 87 H HA 0.201 4.757 4.556 -0.001 0.000 0.262 87 H C 0.908 176.073 175.328 -0.272 0.000 1.160 87 H CA 0.109 55.951 56.048 -0.343 0.000 1.482 87 H CB 0.528 30.073 29.762 -0.360 0.000 1.511 87 H HN 0.715 nan 8.280 nan 0.000 0.483 88 K N 4.600 124.681 120.400 -0.532 0.000 2.034 88 K HA -0.164 4.155 4.320 -0.001 0.000 0.214 88 K C -0.803 175.564 176.600 -0.388 0.000 1.051 88 K CA 2.114 58.173 56.287 -0.381 0.000 0.931 88 K CB -0.713 31.595 32.500 -0.320 0.000 0.715 88 K HN 0.523 nan 8.250 nan 0.000 0.446 89 P HA -0.161 nan 4.420 nan 0.000 0.214 89 P C 1.277 178.463 177.300 -0.190 0.000 1.163 89 P CA 1.777 64.657 63.100 -0.367 0.000 0.883 89 P CB 0.015 31.464 31.700 -0.419 0.000 0.788 90 S N -2.278 113.367 115.700 -0.093 0.000 2.470 90 S HA 0.210 4.680 4.470 -0.001 0.000 0.225 90 S C 1.801 176.392 174.600 -0.015 0.000 1.006 90 S CA 0.676 58.891 58.200 0.026 0.000 0.934 90 S CB -1.101 62.181 63.200 0.135 0.000 0.778 90 S HN 0.310 nan 8.310 nan 0.000 0.517 91 G N 0.993 109.764 108.800 -0.048 0.000 2.184 91 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.264 91 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.264 91 G C -0.020 174.876 174.900 -0.008 0.000 0.975 91 G CA 0.317 45.394 45.100 -0.039 0.000 0.642 91 G HN 0.537 nan 8.290 nan 0.000 0.536 92 L N 0.759 121.983 121.223 0.002 0.000 2.426 92 L HA 0.417 4.756 4.340 -0.001 0.000 0.271 92 L C 0.940 177.816 176.870 0.012 0.000 1.169 92 L CA -0.473 54.358 54.840 -0.014 0.000 0.836 92 L CB 1.260 43.244 42.059 -0.125 0.000 1.112 92 L HN -0.026 nan 8.230 nan 0.000 0.465 93 V N 5.131 125.070 119.914 0.041 0.000 2.509 93 V HA 0.415 4.535 4.120 -0.001 0.000 0.284 93 V C 0.351 176.508 176.094 0.105 0.000 1.047 93 V CA -0.132 62.201 62.300 0.055 0.000 0.952 93 V CB 1.549 33.394 31.823 0.036 0.000 0.988 93 V HN 0.731 nan 8.190 nan 0.000 0.469 94 M N 3.111 122.780 119.600 0.114 0.000 2.716 94 M HA 0.741 5.220 4.480 -0.001 0.000 0.278 94 M C -0.786 175.626 176.300 0.188 0.000 1.281 94 M CA -0.725 54.698 55.300 0.205 0.000 0.814 94 M CB 2.355 35.041 32.600 0.143 0.000 1.719 94 M HN 0.546 nan 8.290 nan 0.000 0.457 95 A N 1.549 124.520 122.820 0.251 0.000 2.271 95 A HA 0.697 5.016 4.320 -0.001 0.000 0.317 95 A C -0.814 176.843 177.584 0.122 0.000 1.245 95 A CA -0.501 51.658 52.037 0.204 0.000 0.857 95 A CB 0.589 19.734 19.000 0.241 0.000 1.175 95 A HN 0.821 nan 8.150 nan 0.000 0.512 96 R N 2.747 123.291 120.500 0.074 0.000 2.310 96 R HA 0.401 4.741 4.340 -0.001 0.000 0.324 96 R C -0.634 175.689 176.300 0.039 0.000 0.955 96 R CA -0.406 55.682 56.100 -0.021 0.000 0.830 96 R CB 0.751 30.953 30.300 -0.163 0.000 1.154 96 R HN 0.692 nan 8.270 nan 0.000 0.458 97 K N 5.601 125.996 120.400 -0.009 0.000 2.240 97 K HA 0.250 4.569 4.320 -0.001 0.000 0.271 97 K C -1.255 175.323 176.600 -0.036 0.000 1.018 97 K CA -0.576 55.709 56.287 -0.003 0.000 0.874 97 K CB 0.805 33.297 32.500 -0.013 0.000 1.098 97 K HN 0.447 nan 8.250 nan 0.000 0.458 98 L N 6.487 127.717 121.223 0.012 0.000 2.262 98 L HA 0.400 4.739 4.340 -0.001 0.000 0.288 98 L C -0.378 176.495 176.870 0.004 0.000 1.035 98 L CA -0.267 54.563 54.840 -0.016 0.000 0.820 98 L CB 1.195 43.282 42.059 0.046 0.000 1.204 98 L HN 0.569 nan 8.230 nan 0.000 0.424 99 I N 2.852 123.411 120.570 -0.018 0.000 2.310 99 I HA 0.151 4.321 4.170 -0.001 0.000 0.287 99 I C 0.218 176.384 176.117 0.080 0.000 1.073 99 I CA -0.431 60.888 61.300 0.031 0.000 1.216 99 I CB 0.339 38.350 38.000 0.018 0.000 1.415 99 I HN 0.588 nan 8.210 nan 0.000 0.480 100 H N 7.703 126.773 119.070 0.000 0.000 3.086 100 H HA 0.389 4.944 4.556 -0.001 0.000 0.265 100 H C -1.019 174.334 175.328 0.042 0.000 1.092 100 H CA -0.184 55.870 56.048 0.009 0.000 1.487 100 H CB 0.383 30.152 29.762 0.012 0.000 1.514 100 H HN 0.486 nan 8.280 nan 0.000 0.497 101 L N 5.383 126.836 121.223 0.383 0.000 2.482 101 L HA 0.158 4.497 4.340 -0.001 0.000 0.269 101 L C -0.062 177.007 176.870 0.331 0.000 0.967 101 L CA -0.743 54.277 54.840 0.299 0.000 0.851 101 L CB 2.083 44.260 42.059 0.197 0.000 1.242 101 L HN 0.659 nan 8.230 nan 0.000 0.404 102 E N 2.997 123.363 120.200 0.276 0.000 2.301 102 E HA 0.159 4.509 4.350 -0.001 0.000 0.195 102 E C 0.644 177.327 176.600 0.139 0.000 1.171 102 E CA -0.073 56.463 56.400 0.227 0.000 1.142 102 E CB 0.135 29.950 29.700 0.191 0.000 1.218 102 E HN 0.375 nan 8.360 nan 0.000 0.448 103 I N 1.157 121.794 120.570 0.112 0.000 3.437 103 I HA -0.055 4.115 4.170 -0.001 0.000 0.274 103 I C 1.238 177.344 176.117 -0.020 0.000 1.215 103 I CA -0.181 61.138 61.300 0.031 0.000 1.215 103 I CB -0.091 37.912 38.000 0.004 0.000 1.441 103 I HN -0.046 nan 8.210 nan 0.000 0.677 104 K N 2.231 122.605 120.400 -0.044 0.000 2.258 104 K HA 0.212 4.531 4.320 -0.001 0.000 0.264 104 K C -1.994 174.521 176.600 -0.141 0.000 1.007 104 K CA -1.272 54.978 56.287 -0.061 0.000 0.941 104 K CB -0.316 32.161 32.500 -0.038 0.000 0.966 104 K HN 0.225 nan 8.250 nan 0.000 0.480 105 P HA -0.186 nan 4.420 nan 0.000 0.226 105 P C 0.499 177.712 177.300 -0.146 0.000 1.146 105 P CA 1.099 64.089 63.100 -0.184 0.000 0.773 105 P CB 0.083 31.734 31.700 -0.082 0.000 0.772 106 A N -0.339 122.421 122.820 -0.099 0.000 1.861 106 A HA -0.083 4.236 4.320 -0.001 0.000 0.212 106 A C 2.024 179.564 177.584 -0.073 0.000 1.199 106 A CA 0.935 52.932 52.037 -0.066 0.000 0.613 106 A CB -1.212 17.763 19.000 -0.040 0.000 0.846 106 A HN -0.036 nan 8.150 nan 0.000 0.446 107 I N 1.440 121.963 120.570 -0.079 0.000 2.151 107 I HA -0.307 3.863 4.170 -0.001 0.000 0.243 107 I C 2.697 178.765 176.117 -0.081 0.000 1.080 107 I CA 2.222 63.483 61.300 -0.065 0.000 1.339 107 I CB -1.438 36.531 38.000 -0.052 0.000 1.039 107 I HN 0.576 nan 8.210 nan 0.000 0.409 108 R N 1.283 121.686 120.500 -0.160 0.000 2.127 108 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 108 R C 1.724 177.975 176.300 -0.082 0.000 1.134 108 R CA 1.646 57.641 56.100 -0.175 0.000 0.975 108 R CB -0.715 29.259 30.300 -0.542 0.000 0.865 108 R HN 0.359 nan 8.270 nan 0.000 0.447 109 N N 0.997 119.648 118.700 -0.082 0.000 2.188 109 N HA -0.178 4.562 4.740 -0.001 0.000 0.184 109 N C 1.747 177.261 175.510 0.007 0.000 1.018 109 N CA 1.256 54.295 53.050 -0.017 0.000 0.858 109 N CB -0.211 38.264 38.487 -0.019 0.000 0.989 109 N HN 0.483 nan 8.380 nan 0.000 0.426 110 Q N 0.320 120.115 119.800 -0.008 0.000 2.230 110 Q HA 0.042 4.381 4.340 -0.001 0.000 0.202 110 Q C 1.963 177.968 176.000 0.009 0.000 0.963 110 Q CA 0.547 56.352 55.803 0.002 0.000 0.866 110 Q CB 0.131 28.864 28.738 -0.008 0.000 0.931 110 Q HN 0.343 nan 8.270 nan 0.000 0.452 111 I N 0.384 120.957 120.570 0.005 0.000 2.163 111 I HA -0.278 3.891 4.170 -0.001 0.000 0.240 111 I C 1.912 178.050 176.117 0.035 0.000 1.081 111 I CA 0.546 61.853 61.300 0.011 0.000 1.353 111 I CB -0.192 37.815 38.000 0.012 0.000 1.054 111 I HN 0.228 nan 8.210 nan 0.000 0.407 112 I N 0.810 121.418 120.570 0.063 0.000 2.194 112 I HA -0.286 3.884 4.170 -0.001 0.000 0.246 112 I C 2.607 178.792 176.117 0.114 0.000 1.093 112 I CA 1.562 62.929 61.300 0.113 0.000 1.355 112 I CB -1.361 36.725 38.000 0.144 0.000 1.046 112 I HN 0.230 nan 8.210 nan 0.000 0.413 113 R N 0.455 121.005 120.500 0.083 0.000 2.073 113 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 113 R C 2.141 178.478 176.300 0.062 0.000 1.134 113 R CA 1.419 57.567 56.100 0.080 0.000 0.952 113 R CB -0.302 30.032 30.300 0.056 0.000 0.850 113 R HN 0.506 nan 8.270 nan 0.000 0.433 114 E N 0.673 120.892 120.200 0.033 0.000 2.153 114 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 114 E C 1.994 178.583 176.600 -0.019 0.000 0.988 114 E CA 0.899 57.305 56.400 0.010 0.000 0.811 114 E CB -0.089 29.609 29.700 -0.003 0.000 0.746 114 E HN 0.316 nan 8.360 nan 0.000 0.466 115 L N 0.994 122.197 121.223 -0.035 0.000 2.217 115 L HA -0.157 4.182 4.340 -0.001 0.000 0.211 115 L C 2.282 179.030 176.870 -0.204 0.000 1.107 115 L CA 0.418 55.160 54.840 -0.163 0.000 0.783 115 L CB -0.240 41.752 42.059 -0.112 0.000 0.919 115 L HN 0.070 nan 8.230 nan 0.000 0.442 116 Q N -0.107 119.715 119.800 0.037 0.000 2.325 116 Q HA -0.172 4.167 4.340 -0.001 0.000 0.211 116 Q C 2.345 178.432 176.000 0.145 0.000 0.988 116 Q CA 1.224 57.153 55.803 0.209 0.000 0.887 116 Q CB -0.724 28.176 28.738 0.270 0.000 0.915 116 Q HN 0.417 nan 8.270 nan 0.000 0.440 117 V N 0.829 120.763 119.914 0.033 0.000 2.594 117 V HA -0.209 3.911 4.120 -0.001 0.000 0.253 117 V C 2.198 178.345 176.094 0.088 0.000 1.069 117 V CA 1.083 63.424 62.300 0.069 0.000 1.082 117 V CB -0.628 31.236 31.823 0.068 0.000 0.680 117 V HN 0.313 nan 8.190 nan 0.000 0.469 118 L N -0.741 120.391 121.223 -0.151 0.000 2.456 118 L HA -0.111 4.228 4.340 -0.001 0.000 0.224 118 L C 2.415 179.354 176.870 0.114 0.000 1.148 118 L CA 0.817 55.547 54.840 -0.184 0.000 0.825 118 L CB -0.828 40.672 42.059 -0.932 0.000 0.937 118 L HN 0.442 nan 8.230 nan 0.000 0.450 119 H N -0.364 118.887 119.070 0.303 0.000 2.521 119 H HA -0.115 4.440 4.556 -0.001 0.000 0.286 119 H C 1.672 177.153 175.328 0.255 0.000 1.034 119 H CA 1.034 57.292 56.048 0.350 0.000 1.278 119 H CB 0.314 30.248 29.762 0.286 0.000 1.386 119 H HN 0.452 nan 8.280 nan 0.000 0.567 120 E N -0.099 120.295 120.200 0.323 0.000 2.498 120 E HA 0.041 4.390 4.350 -0.001 0.000 0.203 120 E C 0.107 176.904 176.600 0.328 0.000 1.013 120 E CA -0.212 56.339 56.400 0.252 0.000 0.927 120 E CB 0.423 30.206 29.700 0.139 0.000 1.012 120 E HN 0.186 nan 8.360 nan 0.000 0.482 121 C N 1.805 121.358 119.300 0.422 0.000 2.345 121 C HA 0.366 4.826 4.460 -0.001 0.000 0.349 121 C C -0.663 174.500 174.990 0.288 0.000 1.130 121 C CA -0.468 58.861 59.018 0.518 0.000 1.574 121 C CB -2.108 25.779 27.740 0.246 0.000 2.108 121 C HN 0.228 nan 8.230 nan 0.000 0.516 122 N N 3.905 122.763 118.700 0.263 0.000 2.573 122 N HA 0.466 5.206 4.740 -0.001 0.000 0.262 122 N C -1.164 174.172 175.510 -0.290 0.000 1.029 122 N CA -0.083 52.971 53.050 0.007 0.000 0.882 122 N CB 1.607 40.150 38.487 0.094 0.000 1.204 122 N HN 0.644 nan 8.380 nan 0.000 0.519 123 S N 1.679 117.070 115.700 -0.516 0.000 2.540 123 S HA 0.493 4.962 4.470 -0.001 0.000 0.275 123 S C -2.354 171.947 174.600 -0.498 0.000 1.123 123 S CA -1.587 56.203 58.200 -0.683 0.000 0.907 123 S CB 1.453 63.881 63.200 -1.286 0.000 1.081 123 S HN 0.161 nan 8.310 nan 0.000 0.476 124 P HA 0.095 nan 4.420 nan 0.000 0.234 124 P C -0.268 176.571 177.300 -0.769 0.000 1.167 124 P CA 0.795 63.487 63.100 -0.679 0.000 0.763 124 P CB -0.167 31.017 31.700 -0.860 0.000 0.835 125 Y N -1.706 118.462 120.300 -0.220 0.000 2.531 125 Y HA 0.258 4.807 4.550 -0.001 0.000 0.249 125 Y C 0.810 176.617 175.900 -0.156 0.000 1.168 125 Y CA -0.524 57.476 58.100 -0.166 0.000 1.226 125 Y CB 0.405 38.780 38.460 -0.142 0.000 1.177 125 Y HN -0.160 nan 8.280 nan 0.000 0.527 126 I N 0.489 120.979 120.570 -0.133 0.000 2.498 126 I HA 0.238 4.407 4.170 -0.001 0.000 0.290 126 I C -0.137 175.938 176.117 -0.070 0.000 1.032 126 I CA -1.286 59.964 61.300 -0.084 0.000 1.073 126 I CB 1.784 39.667 38.000 -0.194 0.000 1.251 126 I HN -0.342 nan 8.210 nan 0.000 0.426 127 V N 4.951 124.897 119.914 0.053 0.000 2.617 127 V HA 0.104 4.223 4.120 -0.001 0.000 0.304 127 V C 1.300 177.361 176.094 -0.056 0.000 1.040 127 V CA -0.020 62.278 62.300 -0.003 0.000 1.149 127 V CB 0.614 32.479 31.823 0.070 0.000 0.914 127 V HN 0.969 nan 8.190 nan 0.000 0.487 128 G N 3.961 112.597 108.800 -0.273 0.000 2.432 128 G HA2 0.263 4.222 3.960 -0.001 0.000 0.239 128 G HA3 0.263 4.222 3.960 -0.001 0.000 0.239 128 G C -0.881 174.008 174.900 -0.020 0.000 1.291 128 G CA -0.119 44.703 45.100 -0.463 0.000 0.863 128 G HN 0.581 nan 8.290 nan 0.000 0.560 129 F N 2.656 122.586 119.950 -0.034 0.000 2.458 129 F HA 0.595 5.122 4.527 -0.001 0.000 0.336 129 F C 0.055 175.867 175.800 0.020 0.000 1.114 129 F CA -1.412 56.592 58.000 0.006 0.000 0.987 129 F CB 1.618 40.614 39.000 -0.007 0.000 1.130 129 F HN 0.440 nan 8.300 nan 0.000 0.458 130 Y N 3.399 123.421 120.300 -0.463 0.000 2.396 130 Y HA 0.567 5.117 4.550 -0.001 0.000 0.292 130 Y C 1.329 176.853 175.900 -0.627 0.000 1.128 130 Y CA 0.339 58.221 58.100 -0.363 0.000 1.194 130 Y CB 0.081 38.453 38.460 -0.148 0.000 1.124 130 Y HN 0.710 nan 8.280 nan 0.000 0.543 131 G N -1.123 107.076 108.800 -1.003 0.000 2.320 131 G HA2 0.533 4.493 3.960 -0.001 0.000 0.297 131 G HA3 0.533 4.493 3.960 -0.001 0.000 0.297 131 G C -1.976 172.863 174.900 -0.102 0.000 1.344 131 G CA -0.315 44.455 45.100 -0.549 0.000 0.851 131 G HN 0.326 nan 8.290 nan 0.000 0.567 132 A N -0.842 122.141 122.820 0.272 0.000 2.539 132 A HA 1.107 5.427 4.320 -0.001 0.000 0.296 132 A C -0.923 176.876 177.584 0.358 0.000 1.073 132 A CA -0.201 51.991 52.037 0.259 0.000 0.700 132 A CB 1.464 20.636 19.000 0.287 0.000 1.296 132 A HN 2.313 nan 8.150 nan 0.000 0.405 133 F N -1.447 118.589 119.950 0.143 0.000 2.773 133 F HA 0.739 5.266 4.527 -0.001 0.000 0.314 133 F C -1.497 174.407 175.800 0.173 0.000 1.160 133 F CA -1.180 56.913 58.000 0.154 0.000 0.920 133 F CB 0.826 39.907 39.000 0.135 0.000 1.323 133 F HN 0.675 nan 8.300 nan 0.000 0.457 134 Y N 1.113 121.549 120.300 0.226 0.000 2.528 134 Y HA 0.727 5.277 4.550 -0.001 0.000 0.335 134 Y C -0.400 175.628 175.900 0.213 0.000 1.093 134 Y CA -0.028 58.132 58.100 0.100 0.000 1.134 134 Y CB 1.873 40.377 38.460 0.073 0.000 1.253 134 Y HN 1.054 nan 8.280 nan 0.000 0.478 135 S N 3.483 118.936 115.700 -0.412 0.000 2.669 135 S HA 0.202 4.671 4.470 -0.001 0.000 0.304 135 S C -1.764 172.621 174.600 -0.358 0.000 1.021 135 S CA -0.573 57.530 58.200 -0.162 0.000 0.854 135 S CB 0.609 63.878 63.200 0.115 0.000 1.048 135 S HN 0.860 nan 8.310 nan 0.000 0.452 136 D N 2.283 122.573 120.400 -0.184 0.000 2.701 136 D HA -0.131 4.508 4.640 -0.001 0.000 0.235 136 D C 0.843 176.969 176.300 -0.290 0.000 1.155 136 D CA 2.504 56.402 54.000 -0.169 0.000 0.649 136 D CB -1.590 39.130 40.800 -0.134 0.000 1.050 136 D HN 2.064 nan 8.370 nan 0.000 0.425 137 G N 0.908 109.520 108.800 -0.313 0.000 2.351 137 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.297 137 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.297 137 G C -0.118 174.499 174.900 -0.471 0.000 1.054 137 G CA 0.913 45.897 45.100 -0.193 0.000 1.123 137 G HN 0.910 nan 8.290 nan 0.000 0.512 138 E N -0.273 119.318 120.200 -1.015 0.000 2.745 138 E HA 0.308 4.657 4.350 -0.001 0.000 0.306 138 E C -0.819 175.436 176.600 -0.576 0.000 1.090 138 E CA -1.313 54.771 56.400 -0.527 0.000 0.893 138 E CB 0.550 30.002 29.700 -0.414 0.000 1.205 138 E HN 0.162 nan 8.360 nan 0.000 0.438 139 I N 1.839 122.353 120.570 -0.093 0.000 2.519 139 I HA 0.247 4.417 4.170 -0.001 0.000 0.287 139 I C 0.152 176.125 176.117 -0.241 0.000 1.047 139 I CA -0.337 60.941 61.300 -0.036 0.000 1.381 139 I CB 1.443 39.501 38.000 0.097 0.000 1.417 139 I HN 0.509 nan 8.210 nan 0.000 0.540 140 S N 6.338 121.762 115.700 -0.461 0.000 2.473 140 S HA 0.641 5.110 4.470 -0.001 0.000 0.307 140 S C -0.402 173.944 174.600 -0.424 0.000 1.094 140 S CA -0.507 57.321 58.200 -0.619 0.000 1.070 140 S CB 1.258 63.654 63.200 -1.341 0.000 1.019 140 S HN 0.334 nan 8.310 nan 0.000 0.480 141 I N 3.028 123.474 120.570 -0.207 0.000 2.410 141 I HA 0.379 4.549 4.170 -0.001 0.000 0.286 141 I C -0.803 175.308 176.117 -0.011 0.000 1.009 141 I CA -0.456 60.827 61.300 -0.029 0.000 1.111 141 I CB 1.406 39.430 38.000 0.041 0.000 1.262 141 I HN 0.500 nan 8.210 nan 0.000 0.443 142 C N 7.476 126.791 119.300 0.026 0.000 2.281 142 C HA 0.752 5.211 4.460 -0.001 0.000 0.325 142 C C 0.200 175.308 174.990 0.197 0.000 1.282 142 C CA -0.611 58.456 59.018 0.082 0.000 1.640 142 C CB -0.084 27.717 27.740 0.102 0.000 2.288 142 C HN 0.709 nan 8.230 nan 0.000 0.507 143 M N 0.995 120.771 119.600 0.293 0.000 2.745 143 M HA 0.505 4.984 4.480 -0.001 0.000 0.290 143 M C -0.359 176.188 176.300 0.412 0.000 1.262 143 M CA -0.606 54.870 55.300 0.293 0.000 0.795 143 M CB 0.832 33.549 32.600 0.195 0.000 1.758 143 M HN 0.632 nan 8.290 nan 0.000 0.461 144 E N 1.598 121.941 120.200 0.239 0.000 2.414 144 E HA -0.035 4.315 4.350 -0.001 0.000 0.263 144 E C -1.045 175.723 176.600 0.281 0.000 1.000 144 E CA -0.066 56.521 56.400 0.311 0.000 0.914 144 E CB 0.572 30.293 29.700 0.036 0.000 0.948 144 E HN 0.610 nan 8.360 nan 0.000 0.444 145 H N 6.131 125.341 119.070 0.233 0.000 2.580 145 H HA 0.133 4.689 4.556 -0.001 0.000 0.322 145 H C -0.765 174.633 175.328 0.117 0.000 1.082 145 H CA -0.626 55.517 56.048 0.158 0.000 1.383 145 H CB 0.706 30.561 29.762 0.156 0.000 1.450 145 H HN 0.457 nan 8.280 nan 0.000 0.505 146 M N 5.377 124.705 119.600 -0.453 0.000 2.047 146 M HA 0.037 4.516 4.480 -0.001 0.000 0.342 146 M C 0.505 176.477 176.300 -0.548 0.000 1.058 146 M CA -0.693 54.397 55.300 -0.350 0.000 0.991 146 M CB 0.917 33.441 32.600 -0.126 0.000 1.474 146 M HN 0.704 nan 8.290 nan 0.000 0.419 147 D N 1.162 121.295 120.400 -0.446 0.000 2.392 147 D HA -0.068 4.572 4.640 -0.001 0.000 0.228 147 D C 1.357 177.616 176.300 -0.069 0.000 1.003 147 D CA 0.768 54.644 54.000 -0.207 0.000 0.917 147 D CB -0.142 40.670 40.800 0.020 0.000 0.890 147 D HN 0.729 nan 8.370 nan 0.000 0.532 148 G N -1.060 107.702 108.800 -0.064 0.000 2.887 148 G HA2 0.426 4.385 3.960 -0.001 0.000 0.211 148 G HA3 0.426 4.385 3.960 -0.001 0.000 0.211 148 G C 0.950 175.854 174.900 0.005 0.000 1.152 148 G CA 0.173 45.265 45.100 -0.014 0.000 0.769 148 G HN 0.714 nan 8.290 nan 0.000 0.541 149 G N -0.046 108.746 108.800 -0.013 0.000 2.632 149 G HA2 0.052 4.011 3.960 -0.001 0.000 0.224 149 G HA3 0.052 4.011 3.960 -0.001 0.000 0.224 149 G C 0.204 175.124 174.900 0.033 0.000 1.341 149 G CA 0.024 45.131 45.100 0.011 0.000 0.880 149 G HN 1.380 nan 8.290 nan 0.000 0.566 150 S N -0.886 114.837 115.700 0.039 0.000 2.687 150 S HA 0.686 5.155 4.470 -0.001 0.000 0.283 150 S C 1.594 176.235 174.600 0.067 0.000 1.170 150 S CA -0.206 58.022 58.200 0.046 0.000 1.008 150 S CB 1.789 65.007 63.200 0.029 0.000 1.026 150 S HN 0.912 nan 8.310 nan 0.000 0.541 151 L N 0.981 122.247 121.223 0.071 0.000 2.265 151 L HA -0.116 4.224 4.340 -0.001 0.000 0.215 151 L C 2.326 179.248 176.870 0.087 0.000 1.117 151 L CA 1.424 56.323 54.840 0.099 0.000 0.782 151 L CB -0.705 41.404 42.059 0.084 0.000 0.914 151 L HN 0.850 nan 8.230 nan 0.000 0.441 152 D N -0.411 120.023 120.400 0.056 0.000 2.144 152 D HA -0.247 4.393 4.640 -0.001 0.000 0.200 152 D C 1.827 178.164 176.300 0.062 0.000 0.978 152 D CA 1.180 55.216 54.000 0.060 0.000 0.833 152 D CB -0.292 40.534 40.800 0.044 0.000 0.961 152 D HN 0.416 nan 8.370 nan 0.000 0.470 153 Q N 0.363 120.194 119.800 0.053 0.000 2.079 153 Q HA -0.041 4.299 4.340 -0.001 0.000 0.200 153 Q C 2.681 178.712 176.000 0.050 0.000 0.974 153 Q CA 0.993 56.822 55.803 0.043 0.000 0.840 153 Q CB 0.049 28.806 28.738 0.032 0.000 0.898 153 Q HN 0.174 nan 8.270 nan 0.000 0.430 154 V N 1.159 121.118 119.914 0.076 0.000 2.343 154 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 154 V C 2.178 178.343 176.094 0.117 0.000 1.051 154 V CA 1.423 63.781 62.300 0.097 0.000 1.036 154 V CB -0.511 31.420 31.823 0.181 0.000 0.654 154 V HN 0.304 nan 8.190 nan 0.000 0.451 155 L N 0.143 121.445 121.223 0.132 0.000 2.046 155 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 155 L C 2.427 179.351 176.870 0.091 0.000 1.077 155 L CA 1.959 56.880 54.840 0.135 0.000 0.747 155 L CB -0.710 41.424 42.059 0.125 0.000 0.896 155 L HN 0.211 nan 8.230 nan 0.000 0.432 156 K N -0.602 119.838 120.400 0.065 0.000 2.074 156 K HA -0.215 4.105 4.320 -0.001 0.000 0.209 156 K C 2.145 178.760 176.600 0.025 0.000 1.048 156 K CA 1.740 58.052 56.287 0.041 0.000 0.926 156 K CB -0.158 32.361 32.500 0.031 0.000 0.713 156 K HN 0.354 nan 8.250 nan 0.000 0.444 157 K N -0.169 120.240 120.400 0.015 0.000 2.167 157 K HA -0.003 4.317 4.320 -0.001 0.000 0.203 157 K C 2.083 178.671 176.600 -0.019 0.000 1.052 157 K CA 0.840 57.117 56.287 -0.017 0.000 0.956 157 K CB 0.124 32.595 32.500 -0.048 0.000 0.735 157 K HN 0.093 nan 8.250 nan 0.000 0.451 158 A N 0.319 123.152 122.820 0.021 0.000 1.970 158 A HA 0.124 4.443 4.320 -0.001 0.000 0.216 158 A C 1.692 179.323 177.584 0.079 0.000 1.170 158 A CA 1.710 53.784 52.037 0.062 0.000 0.645 158 A CB -0.317 18.813 19.000 0.217 0.000 0.816 158 A HN 0.417 nan 8.150 nan 0.000 0.447 159 G N -0.405 108.438 108.800 0.071 0.000 3.206 159 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.217 159 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.217 159 G C 0.412 175.356 174.900 0.074 0.000 1.350 159 G CA 0.589 45.717 45.100 0.047 0.000 0.836 159 G HN 1.393 nan 8.290 nan 0.000 0.548 160 R N -0.387 120.185 120.500 0.121 0.000 2.643 160 R HA 0.728 5.068 4.340 -0.001 0.000 0.269 160 R C -1.158 175.292 176.300 0.249 0.000 1.037 160 R CA -1.127 55.075 56.100 0.169 0.000 0.894 160 R CB 1.074 31.462 30.300 0.148 0.000 1.238 160 R HN 0.342 nan 8.270 nan 0.000 0.459 161 I N 2.479 123.198 120.570 0.248 0.000 2.331 161 I HA 0.339 4.508 4.170 -0.001 0.000 0.292 161 I C -2.023 174.174 176.117 0.132 0.000 0.998 161 I CA -2.687 58.742 61.300 0.215 0.000 1.267 161 I CB 1.754 39.840 38.000 0.143 0.000 1.386 161 I HN 0.394 nan 8.210 nan 0.000 0.476 162 P HA -0.022 nan 4.420 nan 0.000 0.266 162 P C 0.647 177.921 177.300 -0.043 0.000 1.195 162 P CA -0.026 63.092 63.100 0.030 0.000 0.768 162 P CB 0.665 32.324 31.700 -0.068 0.000 0.838 163 E N 2.475 122.708 120.200 0.055 0.000 2.086 163 E HA -0.324 4.026 4.350 -0.001 0.000 0.200 163 E C 1.355 177.821 176.600 -0.224 0.000 1.012 163 E CA 1.557 57.875 56.400 -0.136 0.000 0.812 163 E CB -0.120 29.603 29.700 0.039 0.000 0.743 163 E HN 0.462 nan 8.360 nan 0.000 0.453 164 Q N -0.362 119.347 119.800 -0.152 0.000 2.170 164 Q HA -0.148 4.191 4.340 -0.001 0.000 0.203 164 Q C 2.259 178.107 176.000 -0.255 0.000 0.976 164 Q CA 1.010 56.700 55.803 -0.189 0.000 0.858 164 Q CB 0.037 28.695 28.738 -0.133 0.000 0.907 164 Q HN 0.452 nan 8.270 nan 0.000 0.433 165 I N 0.520 120.905 120.570 -0.309 0.000 2.353 165 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 165 I C 2.119 178.037 176.117 -0.331 0.000 1.119 165 I CA 1.196 62.266 61.300 -0.384 0.000 1.417 165 I CB -0.779 36.774 38.000 -0.744 0.000 1.078 165 I HN 0.270 nan 8.210 nan 0.000 0.421 166 L N 0.392 121.446 121.223 -0.281 0.000 2.275 166 L HA -0.076 4.264 4.340 -0.001 0.000 0.215 166 L C 2.562 179.309 176.870 -0.205 0.000 1.119 166 L CA 0.970 55.681 54.840 -0.216 0.000 0.790 166 L CB -0.937 41.006 42.059 -0.194 0.000 0.919 166 L HN 0.262 nan 8.230 nan 0.000 0.443 167 G N -0.015 108.614 108.800 -0.284 0.000 2.402 167 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.216 167 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.216 167 G C 1.719 176.365 174.900 -0.425 0.000 1.162 167 G CA 0.302 45.094 45.100 -0.513 0.000 0.777 167 G HN 0.133 nan 8.290 nan 0.000 0.539 168 K N 0.424 120.608 120.400 -0.361 0.000 2.103 168 K HA 0.065 4.384 4.320 -0.001 0.000 0.204 168 K C 2.613 179.012 176.600 -0.336 0.000 1.052 168 K CA 0.455 56.536 56.287 -0.343 0.000 0.945 168 K CB -0.857 31.417 32.500 -0.377 0.000 0.722 168 K HN 0.273 nan 8.250 nan 0.000 0.443 169 V N 1.489 121.201 119.914 -0.337 0.000 2.295 169 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 169 V C 2.273 178.275 176.094 -0.153 0.000 1.049 169 V CA 1.838 63.986 62.300 -0.253 0.000 1.024 169 V CB -0.487 31.221 31.823 -0.191 0.000 0.648 169 V HN 0.243 nan 8.190 nan 0.000 0.447 170 S N -0.125 115.505 115.700 -0.117 0.000 2.370 170 S HA -0.151 4.319 4.470 -0.001 0.000 0.226 170 S C 1.874 176.418 174.600 -0.093 0.000 1.033 170 S CA 1.764 59.949 58.200 -0.025 0.000 1.011 170 S CB -0.366 62.828 63.200 -0.010 0.000 0.852 170 S HN 0.496 nan 8.310 nan 0.000 0.457 171 I N 1.673 122.124 120.570 -0.198 0.000 2.127 171 I HA -0.259 3.911 4.170 -0.001 0.000 0.241 171 I C 2.718 178.666 176.117 -0.282 0.000 1.075 171 I CA 1.224 62.390 61.300 -0.225 0.000 1.334 171 I CB -0.537 37.317 38.000 -0.243 0.000 1.040 171 I HN 0.274 nan 8.210 nan 0.000 0.405 172 A N 0.362 123.031 122.820 -0.251 0.000 1.883 172 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 172 A C 2.425 179.873 177.584 -0.227 0.000 1.186 172 A CA 2.003 53.887 52.037 -0.255 0.000 0.624 172 A CB -1.048 17.925 19.000 -0.045 0.000 0.822 172 A HN 0.254 nan 8.150 nan 0.000 0.444 173 V N 0.088 119.921 119.914 -0.134 0.000 2.343 173 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 173 V C 2.423 178.461 176.094 -0.092 0.000 1.051 173 V CA 2.053 64.300 62.300 -0.089 0.000 1.036 173 V CB -0.702 31.086 31.823 -0.059 0.000 0.654 173 V HN 0.569 nan 8.190 nan 0.000 0.451 174 I N -0.473 120.042 120.570 -0.092 0.000 2.179 174 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 174 I C 2.557 178.601 176.117 -0.122 0.000 1.088 174 I CA 1.653 62.914 61.300 -0.066 0.000 1.357 174 I CB -0.380 37.609 38.000 -0.019 0.000 1.051 174 I HN 0.245 nan 8.210 nan 0.000 0.409 175 K N 0.566 120.804 120.400 -0.270 0.000 2.148 175 K HA -0.088 4.232 4.320 -0.001 0.000 0.204 175 K C 2.162 178.650 176.600 -0.186 0.000 1.050 175 K CA 1.325 57.400 56.287 -0.353 0.000 0.942 175 K CB -0.399 31.573 32.500 -0.881 0.000 0.724 175 K HN 0.441 nan 8.250 nan 0.000 0.446 176 G N 1.455 110.160 108.800 -0.157 0.000 2.402 176 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 176 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 176 G C 1.487 176.401 174.900 0.023 0.000 1.162 176 G CA 0.424 45.530 45.100 0.009 0.000 0.777 176 G HN 0.081 nan 8.290 nan 0.000 0.539 177 L N 0.434 121.653 121.223 -0.007 0.000 2.093 177 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 177 L C 3.180 180.058 176.870 0.013 0.000 1.085 177 L CA 1.438 56.282 54.840 0.007 0.000 0.755 177 L CB -0.754 41.307 42.059 0.003 0.000 0.904 177 L HN 0.170 nan 8.230 nan 0.000 0.435 178 T N -1.139 113.423 114.554 0.013 0.000 2.708 178 T HA -0.272 4.077 4.350 -0.001 0.000 0.266 178 T C 1.692 176.423 174.700 0.050 0.000 1.037 178 T CA 1.638 63.752 62.100 0.023 0.000 1.146 178 T CB -0.398 68.478 68.868 0.012 0.000 0.865 178 T HN 0.342 nan 8.240 nan 0.000 0.435 179 Y N 1.604 121.887 120.300 -0.028 0.000 2.145 179 Y HA -0.097 4.453 4.550 -0.001 0.000 0.286 179 Y C 2.044 177.933 175.900 -0.019 0.000 1.145 179 Y CA 1.199 59.296 58.100 -0.006 0.000 1.148 179 Y CB -0.454 38.010 38.460 0.006 0.000 0.981 179 Y HN 0.105 nan 8.280 nan 0.000 0.507 180 L N -0.053 121.132 121.223 -0.062 0.000 2.046 180 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 180 L C 2.849 179.646 176.870 -0.122 0.000 1.077 180 L CA 1.545 56.267 54.840 -0.196 0.000 0.747 180 L CB -0.579 41.361 42.059 -0.198 0.000 0.896 180 L HN 0.181 nan 8.230 nan 0.000 0.432 181 R N -0.086 120.374 120.500 -0.067 0.000 2.066 181 R HA -0.142 4.197 4.340 -0.001 0.000 0.232 181 R C 2.222 178.489 176.300 -0.055 0.000 1.131 181 R CA 1.340 57.419 56.100 -0.034 0.000 0.955 181 R CB -0.029 30.266 30.300 -0.009 0.000 0.851 181 R HN 0.347 nan 8.270 nan 0.000 0.432 182 E N 0.529 120.678 120.200 -0.084 0.000 2.015 182 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 182 E C 1.942 178.456 176.600 -0.143 0.000 0.991 182 E CA 1.099 57.444 56.400 -0.091 0.000 0.802 182 E CB -0.011 29.649 29.700 -0.066 0.000 0.759 182 E HN 0.218 nan 8.360 nan 0.000 0.447 183 K N 0.009 120.245 120.400 -0.273 0.000 2.186 183 K HA 0.005 4.324 4.320 -0.001 0.000 0.202 183 K C 1.713 178.153 176.600 -0.266 0.000 1.052 183 K CA 0.800 56.906 56.287 -0.301 0.000 0.965 183 K CB -0.005 32.166 32.500 -0.550 0.000 0.746 183 K HN 0.387 nan 8.250 nan 0.000 0.457 184 H N 0.745 119.649 119.070 -0.276 0.000 2.893 184 H HA 0.186 4.742 4.556 -0.001 0.000 0.270 184 H C -0.398 174.872 175.328 -0.098 0.000 1.095 184 H CA -0.238 55.717 56.048 -0.157 0.000 1.186 184 H CB 0.652 30.327 29.762 -0.144 0.000 1.562 184 H HN 0.051 nan 8.280 nan 0.000 0.536 185 K N 1.117 121.517 120.400 -0.000 0.000 3.278 185 K HA -0.191 4.128 4.320 -0.001 0.000 0.270 185 K C -0.160 176.455 176.600 0.024 0.000 0.955 185 K CA 0.860 57.147 56.287 -0.001 0.000 0.723 185 K CB -2.267 30.226 32.500 -0.012 0.000 1.382 185 K HN 0.514 nan 8.250 nan 0.000 0.461 186 I N -3.592 116.995 120.570 0.028 0.000 3.195 186 I HA 0.623 4.792 4.170 -0.001 0.000 0.313 186 I C -0.202 175.938 176.117 0.038 0.000 1.237 186 I CA -1.612 59.715 61.300 0.044 0.000 0.963 186 I CB 1.950 39.984 38.000 0.057 0.000 1.278 186 I HN 0.116 nan 8.210 nan 0.000 0.460 187 M N 1.136 120.779 119.600 0.072 0.000 2.762 187 M HA 0.474 4.953 4.480 -0.001 0.000 0.306 187 M C 0.376 176.741 176.300 0.108 0.000 1.223 187 M CA -0.606 54.742 55.300 0.080 0.000 0.896 187 M CB 1.462 34.111 32.600 0.082 0.000 1.684 187 M HN 0.764 nan 8.290 nan 0.000 0.491 188 H N 1.243 120.339 119.070 0.044 0.000 2.307 188 H HA 0.042 4.597 4.556 -0.001 0.000 0.303 188 H C 0.503 175.892 175.328 0.101 0.000 1.073 188 H CA 2.716 58.823 56.048 0.099 0.000 1.338 188 H CB 0.388 30.196 29.762 0.077 0.000 1.389 188 H HN 0.920 nan 8.280 nan 0.000 0.503 189 R N -1.067 119.570 120.500 0.230 0.000 3.590 189 R HA -0.171 4.168 4.340 -0.001 0.000 0.463 189 R C -0.386 176.034 176.300 0.200 0.000 0.657 189 R CA 1.345 57.521 56.100 0.127 0.000 1.512 189 R CB -1.375 28.997 30.300 0.120 0.000 2.154 189 R HN 0.340 nan 8.270 nan 0.000 0.409 190 D N 0.333 121.009 120.400 0.461 0.000 3.100 190 D HA 0.204 4.844 4.640 -0.001 0.000 0.350 190 D C -0.969 175.451 176.300 0.200 0.000 1.310 190 D CA -0.178 54.018 54.000 0.328 0.000 0.741 190 D CB 0.810 41.751 40.800 0.235 0.000 1.248 190 D HN -0.002 nan 8.370 nan 0.000 0.527 191 V N 2.648 122.533 119.914 -0.049 0.000 2.572 191 V HA 0.348 4.468 4.120 -0.001 0.000 0.291 191 V C 0.467 176.436 176.094 -0.210 0.000 1.039 191 V CA 0.461 62.576 62.300 -0.309 0.000 1.055 191 V CB 0.721 32.387 31.823 -0.262 0.000 0.969 191 V HN 0.375 nan 8.190 nan 0.000 0.482 192 K N 3.740 123.964 120.400 -0.293 0.000 2.658 192 K HA 0.434 4.753 4.320 -0.001 0.000 0.293 192 K C -2.958 173.436 176.600 -0.344 0.000 1.026 192 K CA -1.502 54.469 56.287 -0.527 0.000 0.871 192 K CB 1.106 33.194 32.500 -0.688 0.000 1.524 192 K HN 0.074 nan 8.250 nan 0.000 0.400 193 P HA -0.238 nan 4.420 nan 0.000 0.215 193 P C 1.357 178.612 177.300 -0.074 0.000 1.153 193 P CA 2.100 65.119 63.100 -0.136 0.000 0.853 193 P CB 0.034 31.696 31.700 -0.063 0.000 0.788 194 S N -1.967 113.685 115.700 -0.080 0.000 2.507 194 S HA -0.055 4.414 4.470 -0.001 0.000 0.235 194 S C 1.453 176.047 174.600 -0.010 0.000 0.988 194 S CA 0.877 59.063 58.200 -0.024 0.000 0.944 194 S CB -1.011 62.183 63.200 -0.010 0.000 0.762 194 S HN 0.037 nan 8.310 nan 0.000 0.526 195 N N 0.831 119.514 118.700 -0.028 0.000 2.235 195 N HA 0.400 5.139 4.740 -0.001 0.000 0.209 195 N C -0.814 174.712 175.510 0.027 0.000 1.122 195 N CA 0.042 53.107 53.050 0.026 0.000 0.845 195 N CB 0.362 38.891 38.487 0.071 0.000 1.004 195 N HN 0.511 nan 8.380 nan 0.000 0.499 196 I N 1.566 122.136 120.570 0.000 0.000 2.382 196 I HA 0.293 4.462 4.170 -0.001 0.000 0.285 196 I C -0.500 175.641 176.117 0.039 0.000 1.007 196 I CA -0.482 60.824 61.300 0.011 0.000 1.142 196 I CB 1.354 39.343 38.000 -0.019 0.000 1.289 196 I HN -0.311 nan 8.210 nan 0.000 0.453 197 L N 7.007 128.261 121.223 0.051 0.000 2.334 197 L HA 0.793 5.132 4.340 -0.001 0.000 0.272 197 L C -0.141 176.774 176.870 0.076 0.000 1.020 197 L CA -1.051 53.822 54.840 0.054 0.000 0.812 197 L CB 1.847 43.927 42.059 0.035 0.000 1.264 197 L HN 0.380 nan 8.230 nan 0.000 0.439 198 V N -0.810 119.166 119.914 0.103 0.000 3.102 198 V HA 0.783 4.903 4.120 -0.001 0.000 0.312 198 V C -1.169 174.990 176.094 0.108 0.000 1.135 198 V CA -0.665 61.745 62.300 0.182 0.000 1.022 198 V CB 2.058 34.108 31.823 0.378 0.000 1.056 198 V HN 0.978 nan 8.190 nan 0.000 0.436 199 N N -0.669 118.108 118.700 0.129 0.000 2.525 199 N HA 0.381 5.121 4.740 -0.001 0.000 0.270 199 N C 0.485 176.017 175.510 0.037 0.000 1.321 199 N CA -0.179 52.898 53.050 0.044 0.000 0.797 199 N CB 1.330 39.824 38.487 0.010 0.000 1.529 199 N HN 0.881 nan 8.380 nan 0.000 0.491 200 S N -0.360 115.343 115.700 0.004 0.000 2.465 200 S HA -0.152 4.318 4.470 -0.001 0.000 0.241 200 S C 1.287 175.893 174.600 0.011 0.000 1.000 200 S CA 0.715 58.908 58.200 -0.011 0.000 0.964 200 S CB -0.404 62.794 63.200 -0.004 0.000 0.763 200 S HN 0.630 nan 8.310 nan 0.000 0.512 201 R N 0.629 121.151 120.500 0.037 0.000 2.299 201 R HA 0.239 4.579 4.340 -0.001 0.000 0.197 201 R C 1.577 177.928 176.300 0.086 0.000 0.971 201 R CA 0.528 56.657 56.100 0.048 0.000 1.030 201 R CB -0.246 30.079 30.300 0.041 0.000 0.932 201 R HN 0.606 nan 8.270 nan 0.000 0.477 202 G N 0.851 109.735 108.800 0.139 0.000 2.141 202 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.242 202 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.242 202 G C -0.336 174.780 174.900 0.359 0.000 0.982 202 G CA -0.179 45.118 45.100 0.330 0.000 0.662 202 G HN 0.372 nan 8.290 nan 0.000 0.527 203 E N -0.511 119.809 120.200 0.200 0.000 2.349 203 E HA 0.638 4.987 4.350 -0.001 0.000 0.265 203 E C 0.131 176.799 176.600 0.114 0.000 1.064 203 E CA -0.310 56.145 56.400 0.092 0.000 0.886 203 E CB 1.247 30.950 29.700 0.004 0.000 1.036 203 E HN 0.377 nan 8.360 nan 0.000 0.413 204 I N 2.267 122.852 120.570 0.025 0.000 2.478 204 I HA 0.326 4.496 4.170 -0.001 0.000 0.287 204 I C -0.537 175.602 176.117 0.037 0.000 1.042 204 I CA -0.572 60.731 61.300 0.006 0.000 1.067 204 I CB 1.357 39.276 38.000 -0.136 0.000 1.233 204 I HN 0.253 nan 8.210 nan 0.000 0.431 205 K N 6.229 126.651 120.400 0.037 0.000 2.477 205 K HA 0.683 5.003 4.320 -0.001 0.000 0.255 205 K C -1.336 175.309 176.600 0.075 0.000 0.952 205 K CA -0.891 55.424 56.287 0.046 0.000 0.826 205 K CB 3.018 35.519 32.500 0.001 0.000 1.331 205 K HN 0.385 nan 8.250 nan 0.000 0.437 206 L N 1.657 122.948 121.223 0.114 0.000 2.357 206 L HA 0.554 4.893 4.340 -0.001 0.000 0.273 206 L C 0.109 177.189 176.870 0.351 0.000 1.080 206 L CA -0.741 54.223 54.840 0.207 0.000 0.803 206 L CB 1.022 43.219 42.059 0.229 0.000 1.174 206 L HN 0.840 nan 8.230 nan 0.000 0.443 207 C N -1.093 118.435 119.300 0.380 0.000 3.236 207 C HA 0.538 4.997 4.460 -0.001 0.000 0.312 207 C C -0.269 174.798 174.990 0.128 0.000 1.374 207 C CA -0.747 58.415 59.018 0.240 0.000 1.455 207 C CB 1.904 29.701 27.740 0.096 0.000 1.834 207 C HN 0.953 nan 8.230 nan 0.000 0.460 208 D N 0.448 120.681 120.400 -0.279 0.000 2.772 208 D HA -0.146 4.493 4.640 -0.001 0.000 0.233 208 D C -0.214 175.816 176.300 -0.451 0.000 1.143 208 D CA 1.492 55.302 54.000 -0.317 0.000 0.700 208 D CB -1.324 39.428 40.800 -0.079 0.000 1.076 208 D HN 0.743 nan 8.370 nan 0.000 0.430 209 F N -0.877 118.794 119.950 -0.466 0.000 2.410 209 F HA 0.551 5.078 4.527 -0.001 0.000 0.334 209 F C 1.584 177.175 175.800 -0.349 0.000 1.134 209 F CA -0.911 56.615 58.000 -0.790 0.000 1.227 209 F CB 0.649 39.281 39.000 -0.613 0.000 1.194 209 F HN -0.107 nan 8.300 nan 0.000 0.571 210 G N 1.193 109.931 108.800 -0.103 0.000 2.716 210 G HA2 0.322 4.281 3.960 -0.001 0.000 0.296 210 G HA3 0.322 4.281 3.960 -0.001 0.000 0.296 210 G C 0.142 175.051 174.900 0.015 0.000 0.811 210 G CA -0.290 44.781 45.100 -0.048 0.000 1.758 210 G HN 0.719 nan 8.290 nan 0.000 0.512 211 V N 2.273 122.173 119.914 -0.022 0.000 3.125 211 V HA 0.207 4.326 4.120 -0.001 0.000 0.249 211 V C 1.447 177.533 176.094 -0.014 0.000 1.113 211 V CA 1.364 63.677 62.300 0.022 0.000 1.106 211 V CB 0.602 32.446 31.823 0.034 0.000 0.768 211 V HN 0.570 nan 8.190 nan 0.000 0.468 212 S N -0.123 115.548 115.700 -0.048 0.000 2.474 212 S HA 0.449 4.918 4.470 -0.001 0.000 0.320 212 S C 1.310 175.893 174.600 -0.029 0.000 1.067 212 S CA 0.020 58.198 58.200 -0.038 0.000 1.127 212 S CB 1.027 64.197 63.200 -0.050 0.000 0.971 212 S HN 0.503 nan 8.310 nan 0.000 0.472 213 G N 3.423 112.213 108.800 -0.017 0.000 2.469 213 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.219 213 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.219 213 G C 1.236 176.121 174.900 -0.024 0.000 1.150 213 G CA 1.316 46.405 45.100 -0.018 0.000 0.763 213 G HN 0.681 nan 8.290 nan 0.000 0.561 214 Q N -0.138 119.649 119.800 -0.021 0.000 2.050 214 Q HA -0.059 4.280 4.340 -0.001 0.000 0.202 214 Q C 2.369 178.354 176.000 -0.025 0.000 0.980 214 Q CA 1.197 56.988 55.803 -0.020 0.000 0.840 214 Q CB -0.659 28.069 28.738 -0.016 0.000 0.898 214 Q HN 0.354 nan 8.270 nan 0.000 0.424 215 L N -0.033 121.172 121.223 -0.029 0.000 2.042 215 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 215 L C 2.138 178.980 176.870 -0.047 0.000 1.076 215 L CA 1.685 56.504 54.840 -0.036 0.000 0.749 215 L CB -0.725 41.306 42.059 -0.047 0.000 0.893 215 L HN 0.401 nan 8.230 nan 0.000 0.432 216 I N -0.610 119.930 120.570 -0.050 0.000 2.226 216 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 216 I C 2.079 178.159 176.117 -0.062 0.000 1.100 216 I CA 1.309 62.573 61.300 -0.059 0.000 1.374 216 I CB -0.466 37.511 38.000 -0.039 0.000 1.057 216 I HN 0.290 nan 8.210 nan 0.000 0.413 217 D N 0.292 120.666 120.400 -0.043 0.000 2.078 217 D HA -0.171 4.469 4.640 -0.001 0.000 0.193 217 D C 2.341 178.622 176.300 -0.032 0.000 0.990 217 D CA 1.443 55.422 54.000 -0.035 0.000 0.827 217 D CB -0.445 40.340 40.800 -0.025 0.000 0.975 217 D HN 0.080 nan 8.370 nan 0.000 0.451 218 S N -0.330 115.355 115.700 -0.026 0.000 2.387 218 S HA -0.141 4.329 4.470 -0.001 0.000 0.230 218 S C 1.994 176.580 174.600 -0.024 0.000 1.035 218 S CA 1.034 59.224 58.200 -0.016 0.000 1.014 218 S CB -0.116 63.080 63.200 -0.007 0.000 0.836 218 S HN 0.207 nan 8.310 nan 0.000 0.466 219 M N 0.176 119.746 119.600 -0.049 0.000 2.160 219 M HA 0.043 4.522 4.480 -0.001 0.000 0.264 219 M C 2.076 178.294 176.300 -0.137 0.000 1.073 219 M CA 1.171 56.424 55.300 -0.079 0.000 1.142 219 M CB -0.365 32.177 32.600 -0.096 0.000 1.358 219 M HN 0.325 nan 8.290 nan 0.000 0.422 220 A N -0.049 122.676 122.820 -0.160 0.000 2.263 220 A HA -0.082 4.238 4.320 -0.001 0.000 0.205 220 A C 1.418 178.965 177.584 -0.060 0.000 1.226 220 A CA 1.111 53.018 52.037 -0.217 0.000 0.810 220 A CB -0.920 17.982 19.000 -0.164 0.000 0.784 220 A HN 0.461 nan 8.150 nan 0.000 0.486 221 N N -0.831 117.857 118.700 -0.020 0.000 2.333 221 N HA 0.008 4.748 4.740 -0.001 0.000 0.183 221 N C 1.698 177.255 175.510 0.078 0.000 1.030 221 N CA 1.291 54.362 53.050 0.035 0.000 0.867 221 N CB 0.083 38.582 38.487 0.020 0.000 1.027 221 N HN 0.329 nan 8.380 nan 0.000 0.435 222 S N -0.643 115.093 115.700 0.060 0.000 2.211 222 S HA 0.299 4.768 4.470 -0.001 0.000 0.158 222 S C 0.088 174.821 174.600 0.221 0.000 1.361 222 S CA 0.373 58.635 58.200 0.103 0.000 2.285 222 S CB 0.227 63.464 63.200 0.062 0.000 0.432 222 S HN 0.294 nan 8.310 nan 0.000 0.351 223 F N -1.995 117.965 119.950 0.018 0.000 4.048 223 F HA 0.137 4.664 4.527 -0.001 0.000 0.280 223 F C -1.589 174.225 175.800 0.023 0.000 0.751 223 F CA 0.000 58.014 58.000 0.024 0.000 0.775 223 F CB -0.222 38.794 39.000 0.027 0.000 2.445 223 F HN 0.157 nan 8.300 nan 0.000 0.352 224 V N 0.393 120.702 119.914 0.659 0.000 6.301 224 V HA 0.235 4.354 4.120 -0.001 0.000 0.312 224 V C -0.428 175.817 176.094 0.251 0.000 0.521 224 V CA 0.647 63.158 62.300 0.351 0.000 0.823 224 V CB -2.244 29.683 31.823 0.172 0.000 0.764 224 V HN 1.681 nan 8.190 nan 0.000 0.613 225 G N 0.675 109.686 108.800 0.350 0.000 2.417 225 G HA2 0.531 4.490 3.960 -0.001 0.000 0.282 225 G HA3 0.531 4.490 3.960 -0.001 0.000 0.282 225 G C -0.422 174.649 174.900 0.284 0.000 1.388 225 G CA 0.157 45.377 45.100 0.200 0.000 1.276 225 G HN 0.710 nan 8.290 nan 0.000 0.602 226 T N 0.864 115.539 114.554 0.202 0.000 2.872 226 T HA -0.077 4.273 4.350 -0.001 0.000 0.292 226 T C 1.520 176.354 174.700 0.224 0.000 1.036 226 T CA 0.652 62.860 62.100 0.180 0.000 1.136 226 T CB 0.216 69.163 68.868 0.133 0.000 1.052 226 T HN 0.549 nan 8.240 nan 0.000 0.512 227 R N 2.383 122.985 120.500 0.170 0.000 2.397 227 R HA 0.083 4.422 4.340 -0.001 0.000 0.241 227 R C 2.444 178.821 176.300 0.129 0.000 0.914 227 R CA 0.585 56.790 56.100 0.176 0.000 1.071 227 R CB 0.149 30.537 30.300 0.145 0.000 1.116 227 R HN 0.750 nan 8.270 nan 0.000 0.524 228 S N 0.072 115.795 115.700 0.038 0.000 2.465 228 S HA -0.158 4.312 4.470 -0.001 0.000 0.241 228 S C 1.061 175.621 174.600 -0.068 0.000 1.000 228 S CA 0.915 59.046 58.200 -0.115 0.000 0.964 228 S CB -0.294 62.602 63.200 -0.506 0.000 0.763 228 S HN 0.414 nan 8.310 nan 0.000 0.512 229 Y N 0.528 120.973 120.300 0.241 0.000 2.507 229 Y HA 0.503 5.053 4.550 -0.001 0.000 0.254 229 Y C 0.835 176.934 175.900 0.332 0.000 1.171 229 Y CA -0.728 57.553 58.100 0.303 0.000 1.238 229 Y CB -0.137 38.447 38.460 0.206 0.000 1.148 229 Y HN 0.182 nan 8.280 nan 0.000 0.525 230 M N 1.027 120.825 119.600 0.329 0.000 2.233 230 M HA 0.145 4.624 4.480 -0.001 0.000 0.350 230 M C 0.665 176.943 176.300 -0.037 0.000 1.176 230 M CA -0.256 55.149 55.300 0.176 0.000 1.150 230 M CB 0.779 33.449 32.600 0.117 0.000 1.530 230 M HN 0.215 nan 8.290 nan 0.000 0.459 231 S N 2.903 118.439 115.700 -0.274 0.000 2.579 231 S HA 0.182 4.652 4.470 -0.001 0.000 0.275 231 S C -2.135 172.072 174.600 -0.655 0.000 1.345 231 S CA -1.154 56.493 58.200 -0.922 0.000 1.031 231 S CB 0.299 63.173 63.200 -0.544 0.000 0.892 231 S HN 0.462 nan 8.310 nan 0.000 0.529 232 P HA -0.199 nan 4.420 nan 0.000 0.216 232 P C 1.765 178.910 177.300 -0.258 0.000 1.153 232 P CA 1.546 64.367 63.100 -0.465 0.000 0.858 232 P CB -0.093 31.311 31.700 -0.494 0.000 0.789 233 E N 0.562 120.616 120.200 -0.243 0.000 2.110 233 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 233 E C 1.936 178.526 176.600 -0.017 0.000 0.988 233 E CA 1.289 57.637 56.400 -0.087 0.000 0.804 233 E CB -0.779 28.904 29.700 -0.029 0.000 0.745 233 E HN 0.253 nan 8.360 nan 0.000 0.458 234 R N 0.247 120.722 120.500 -0.042 0.000 2.115 234 R HA 0.110 4.450 4.340 -0.001 0.000 0.226 234 R C 2.609 178.934 176.300 0.041 0.000 1.100 234 R CA 0.867 56.992 56.100 0.040 0.000 0.980 234 R CB -0.196 30.108 30.300 0.005 0.000 0.875 234 R HN 0.230 nan 8.270 nan 0.000 0.445 235 L N 0.321 121.533 121.223 -0.018 0.000 2.478 235 L HA -0.088 4.252 4.340 -0.001 0.000 0.223 235 L C 1.931 178.804 176.870 0.005 0.000 1.140 235 L CA 0.952 55.793 54.840 0.002 0.000 0.842 235 L CB -0.044 42.000 42.059 -0.025 0.000 0.953 235 L HN 0.214 nan 8.230 nan 0.000 0.452 236 Q N -0.566 119.231 119.800 -0.005 0.000 2.352 236 Q HA 0.143 4.483 4.340 -0.001 0.000 0.212 236 Q C 1.041 177.053 176.000 0.020 0.000 0.888 236 Q CA 0.457 56.260 55.803 -0.000 0.000 0.934 236 Q CB 0.948 29.674 28.738 -0.019 0.000 1.093 236 Q HN 0.484 nan 8.270 nan 0.000 0.523 237 G N 1.769 110.594 108.800 0.041 0.000 2.225 237 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.264 237 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.264 237 G C 0.568 175.496 174.900 0.047 0.000 1.060 237 G CA 0.843 45.974 45.100 0.053 0.000 0.833 237 G HN 0.460 nan 8.290 nan 0.000 0.498 238 T N -3.494 111.097 114.554 0.061 0.000 3.286 238 T HA 0.342 4.692 4.350 -0.001 0.000 0.237 238 T C 0.828 175.592 174.700 0.106 0.000 0.969 238 T CA 1.065 63.204 62.100 0.065 0.000 1.298 238 T CB 0.523 69.422 68.868 0.051 0.000 1.053 238 T HN 0.746 nan 8.240 nan 0.000 0.402 239 H N -0.164 118.927 119.070 0.034 0.000 2.472 239 H HA 0.549 5.105 4.556 -0.001 0.000 0.338 239 H C -1.958 173.442 175.328 0.120 0.000 1.133 239 H CA -1.074 55.007 56.048 0.056 0.000 1.216 239 H CB 1.409 31.178 29.762 0.012 0.000 1.497 239 H HN 0.407 nan 8.280 nan 0.000 0.500 240 Y N 4.922 125.125 120.300 -0.162 0.000 2.441 240 Y HA 0.327 4.876 4.550 -0.001 0.000 0.345 240 Y C -1.454 174.398 175.900 -0.079 0.000 1.129 240 Y CA -0.171 57.918 58.100 -0.018 0.000 1.333 240 Y CB 0.409 38.854 38.460 -0.025 0.000 1.104 240 Y HN 0.765 nan 8.280 nan 0.000 0.551 241 S N 1.575 117.332 115.700 0.095 0.000 2.819 241 S HA 0.343 4.812 4.470 -0.001 0.000 0.299 241 S C 0.066 174.718 174.600 0.087 0.000 1.192 241 S CA -0.048 58.219 58.200 0.112 0.000 0.847 241 S CB 0.975 64.249 63.200 0.123 0.000 1.224 241 S HN 0.464 nan 8.310 nan 0.000 0.537 242 V N 1.780 121.750 119.914 0.093 0.000 2.568 242 V HA -0.154 3.965 4.120 -0.001 0.000 0.253 242 V C 2.443 178.574 176.094 0.061 0.000 1.072 242 V CA 2.393 64.731 62.300 0.062 0.000 1.084 242 V CB -0.991 30.864 31.823 0.055 0.000 0.676 242 V HN 0.781 nan 8.190 nan 0.000 0.469 243 Q N -0.519 119.340 119.800 0.098 0.000 2.181 243 Q HA -0.175 4.165 4.340 -0.001 0.000 0.205 243 Q C 2.461 178.483 176.000 0.037 0.000 0.980 243 Q CA 1.971 57.800 55.803 0.042 0.000 0.862 243 Q CB -0.642 28.077 28.738 -0.032 0.000 0.905 243 Q HN 0.645 nan 8.270 nan 0.000 0.429 244 S N 1.042 116.767 115.700 0.042 0.000 2.399 244 S HA -0.117 4.353 4.470 -0.001 0.000 0.231 244 S C 1.286 175.929 174.600 0.072 0.000 1.022 244 S CA 1.052 59.261 58.200 0.015 0.000 0.983 244 S CB -0.038 63.103 63.200 -0.098 0.000 0.803 244 S HN 0.326 nan 8.310 nan 0.000 0.480 245 D N 1.101 121.527 120.400 0.043 0.000 2.183 245 D HA 0.055 4.694 4.640 -0.001 0.000 0.203 245 D C 1.731 178.059 176.300 0.047 0.000 0.969 245 D CA 0.592 54.621 54.000 0.049 0.000 0.842 245 D CB -0.198 40.624 40.800 0.037 0.000 0.957 245 D HN 0.374 nan 8.370 nan 0.000 0.484 246 I N 0.412 121.009 120.570 0.044 0.000 2.315 246 I HA -0.191 3.978 4.170 -0.001 0.000 0.248 246 I C 2.435 178.559 176.117 0.012 0.000 1.117 246 I CA 0.611 61.911 61.300 -0.000 0.000 1.404 246 I CB -0.077 37.907 38.000 -0.026 0.000 1.071 246 I HN 0.191 nan 8.210 nan 0.000 0.419 247 W N 1.876 123.125 121.300 -0.085 0.000 2.355 247 W HA -0.199 4.461 4.660 -0.001 0.000 0.309 247 W C 2.395 178.894 176.519 -0.033 0.000 1.206 247 W CA 1.730 59.030 57.345 -0.074 0.000 1.284 247 W CB -0.527 28.899 29.460 -0.057 0.000 1.145 247 W HN 0.054 nan 8.180 nan 0.000 0.502 248 S N 1.249 117.103 115.700 0.257 0.000 2.383 248 S HA -0.275 4.194 4.470 -0.001 0.000 0.229 248 S C 1.925 176.522 174.600 -0.004 0.000 1.030 248 S CA 1.853 60.168 58.200 0.191 0.000 1.002 248 S CB -0.677 62.647 63.200 0.206 0.000 0.829 248 S HN 0.413 nan 8.310 nan 0.000 0.467 249 M N 1.532 121.104 119.600 -0.048 0.000 2.099 249 M HA -0.073 4.406 4.480 -0.001 0.000 0.262 249 M C 2.173 178.406 176.300 -0.112 0.000 1.067 249 M CA 1.827 57.084 55.300 -0.072 0.000 1.124 249 M CB -0.755 31.814 32.600 -0.051 0.000 1.353 249 M HN 0.395 nan 8.290 nan 0.000 0.410 250 G N 0.807 109.478 108.800 -0.215 0.000 2.440 250 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 250 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 250 G C 1.321 176.012 174.900 -0.347 0.000 1.154 250 G CA 1.026 45.935 45.100 -0.318 0.000 0.767 250 G HN 0.449 nan 8.290 nan 0.000 0.552 251 L N 1.126 122.102 121.223 -0.413 0.000 2.056 251 L HA 0.019 4.358 4.340 -0.001 0.000 0.207 251 L C 2.991 179.816 176.870 -0.075 0.000 1.078 251 L CA 2.245 56.888 54.840 -0.330 0.000 0.749 251 L CB -0.600 41.280 42.059 -0.299 0.000 0.901 251 L HN 0.182 nan 8.230 nan 0.000 0.433 252 S N -0.507 115.206 115.700 0.021 0.000 2.382 252 S HA -0.154 4.316 4.470 -0.001 0.000 0.228 252 S C 1.947 176.557 174.600 0.016 0.000 1.027 252 S CA 1.541 59.773 58.200 0.054 0.000 0.991 252 S CB -0.455 62.711 63.200 -0.056 0.000 0.823 252 S HN 0.417 nan 8.310 nan 0.000 0.469 253 L N 1.013 122.224 121.223 -0.020 0.000 2.046 253 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 253 L C 2.368 179.218 176.870 -0.034 0.000 1.077 253 L CA 0.935 55.790 54.840 0.025 0.000 0.747 253 L CB -0.727 41.384 42.059 0.087 0.000 0.896 253 L HN 0.206 nan 8.230 nan 0.000 0.432 254 V N -0.047 119.772 119.914 -0.158 0.000 2.295 254 V HA -0.317 3.802 4.120 -0.001 0.000 0.246 254 V C 2.477 178.512 176.094 -0.099 0.000 1.049 254 V CA 2.115 64.281 62.300 -0.223 0.000 1.024 254 V CB -0.560 31.083 31.823 -0.300 0.000 0.648 254 V HN 0.536 nan 8.190 nan 0.000 0.447 255 E N -0.052 120.120 120.200 -0.047 0.000 2.070 255 E HA -0.278 4.072 4.350 -0.001 0.000 0.197 255 E C 2.225 178.874 176.600 0.082 0.000 1.004 255 E CA 1.958 58.381 56.400 0.037 0.000 0.805 255 E CB -0.193 29.593 29.700 0.143 0.000 0.744 255 E HN 0.563 nan 8.360 nan 0.000 0.451 256 M N 0.055 119.705 119.600 0.085 0.000 2.175 256 M HA -0.086 4.394 4.480 -0.001 0.000 0.264 256 M C 2.435 178.822 176.300 0.145 0.000 1.063 256 M CA 1.298 56.667 55.300 0.114 0.000 1.119 256 M CB -0.085 32.576 32.600 0.101 0.000 1.377 256 M HN 0.239 nan 8.290 nan 0.000 0.415 257 A N 0.179 123.073 122.820 0.124 0.000 1.898 257 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 257 A C 2.095 179.911 177.584 0.387 0.000 1.181 257 A CA 1.813 53.969 52.037 0.199 0.000 0.620 257 A CB -0.836 18.086 19.000 -0.129 0.000 0.819 257 A HN 0.435 nan 8.150 nan 0.000 0.442 258 V N -4.098 115.981 119.914 0.276 0.000 3.354 258 V HA 0.509 4.628 4.120 -0.001 0.000 0.258 258 V C 1.363 177.552 176.094 0.157 0.000 1.159 258 V CA 0.975 63.502 62.300 0.377 0.000 1.125 258 V CB -0.587 31.448 31.823 0.353 0.000 0.774 258 V HN 1.594 nan 8.190 nan 0.000 0.464 259 G N 0.809 109.684 108.800 0.125 0.000 2.137 259 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.237 259 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.237 259 G C 0.126 175.067 174.900 0.067 0.000 1.002 259 G CA 0.435 45.582 45.100 0.079 0.000 0.702 259 G HN 1.110 nan 8.290 nan 0.000 0.515 260 R N -1.576 118.972 120.500 0.080 0.000 2.644 260 R HA 0.400 4.740 4.340 -0.001 0.000 0.257 260 R C -0.769 175.588 176.300 0.095 0.000 1.082 260 R CA -0.940 55.211 56.100 0.085 0.000 0.927 260 R CB 0.444 30.777 30.300 0.055 0.000 1.258 260 R HN 0.543 nan 8.270 nan 0.000 0.459 261 Y N 6.126 126.428 120.300 0.003 0.000 2.745 261 Y HA 0.116 4.665 4.550 -0.001 0.000 0.335 261 Y C -1.605 174.256 175.900 -0.065 0.000 1.212 261 Y CA -1.055 57.025 58.100 -0.034 0.000 1.535 261 Y CB 0.976 39.391 38.460 -0.074 0.000 1.220 261 Y HN 0.485 nan 8.280 nan 0.000 0.531 262 P HA 0.019 nan 4.420 nan 0.000 0.247 262 P C -0.541 176.511 177.300 -0.414 0.000 1.225 262 P CA 1.005 63.886 63.100 -0.364 0.000 0.768 262 P CB -0.009 31.501 31.700 -0.317 0.000 1.020 263 I N 2.355 122.564 120.570 -0.602 0.000 2.418 263 I HA 0.338 4.507 4.170 -0.001 0.000 0.287 263 I C -2.204 173.777 176.117 -0.227 0.000 1.008 263 I CA -2.908 58.141 61.300 -0.418 0.000 1.104 263 I CB 2.391 40.160 38.000 -0.386 0.000 1.264 263 I HN -0.221 nan 8.210 nan 0.000 0.438 264 P HA 0.314 nan 4.420 nan 0.000 0.276 264 P C -2.709 174.448 177.300 -0.238 0.000 1.261 264 P CA -1.780 61.001 63.100 -0.531 0.000 0.800 264 P CB -0.264 31.116 31.700 -0.534 0.000 1.066 265 P HA 0.165 nan 4.420 nan 0.000 0.266 265 P C -2.299 174.981 177.300 -0.033 0.000 1.195 265 P CA -0.653 62.411 63.100 -0.061 0.000 0.768 265 P CB -1.192 30.509 31.700 0.003 0.000 0.838 266 P HA 0.204 nan 4.420 nan 0.000 0.275 266 P C -0.366 176.945 177.300 0.019 0.000 1.270 266 P CA 0.153 63.258 63.100 0.009 0.000 0.791 266 P CB 0.450 32.173 31.700 0.039 0.000 1.089 267 D N -1.816 118.599 120.400 0.026 0.000 2.467 267 D HA 0.353 4.993 4.640 -0.001 0.000 0.245 267 D C 1.049 177.369 176.300 0.034 0.000 1.038 267 D CA -0.601 53.414 54.000 0.026 0.000 1.038 267 D CB 1.205 42.018 40.800 0.021 0.000 1.278 267 D HN 0.198 nan 8.370 nan 0.000 0.564 268 A N 0.630 123.468 122.820 0.029 0.000 1.948 268 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 268 A C 1.787 179.394 177.584 0.038 0.000 1.177 268 A CA 1.494 53.551 52.037 0.032 0.000 0.636 268 A CB -0.323 18.691 19.000 0.023 0.000 0.815 268 A HN 0.358 nan 8.150 nan 0.000 0.449 269 K N 0.331 120.749 120.400 0.031 0.000 2.009 269 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 269 K C 1.786 178.407 176.600 0.035 0.000 1.049 269 K CA 1.792 58.096 56.287 0.028 0.000 0.929 269 K CB -0.770 31.742 32.500 0.020 0.000 0.714 269 K HN 0.810 nan 8.250 nan 0.000 0.440 270 E N 1.353 121.576 120.200 0.038 0.000 2.038 270 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 270 E C 2.402 179.049 176.600 0.078 0.000 1.000 270 E CA 0.883 57.309 56.400 0.043 0.000 0.803 270 E CB -0.465 29.259 29.700 0.041 0.000 0.750 270 E HN 0.142 nan 8.360 nan 0.000 0.448 271 L N 1.340 122.630 121.223 0.111 0.000 1.978 271 L HA -0.261 4.079 4.340 -0.001 0.000 0.218 271 L C 2.960 179.949 176.870 0.199 0.000 1.075 271 L CA 1.952 56.909 54.840 0.194 0.000 0.767 271 L CB -0.714 41.424 42.059 0.131 0.000 0.890 271 L HN 0.303 nan 8.230 nan 0.000 0.434 272 E N 0.574 120.841 120.200 0.112 0.000 2.204 272 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 272 E C 2.171 178.811 176.600 0.067 0.000 0.990 272 E CA 1.113 57.566 56.400 0.088 0.000 0.821 272 E CB -0.012 29.720 29.700 0.053 0.000 0.750 272 E HN 0.555 nan 8.360 nan 0.000 0.477 273 L N -0.135 121.117 121.223 0.047 0.000 2.127 273 L HA -0.060 4.279 4.340 -0.001 0.000 0.203 273 L C 2.794 179.640 176.870 -0.039 0.000 1.080 273 L CA 0.808 55.652 54.840 0.007 0.000 0.768 273 L CB -0.287 41.773 42.059 0.001 0.000 0.924 273 L HN 0.140 nan 8.230 nan 0.000 0.444 274 M N -1.137 118.426 119.600 -0.062 0.000 2.156 274 M HA -0.096 4.384 4.480 -0.001 0.000 0.264 274 M C 1.072 177.039 176.300 -0.554 0.000 1.067 274 M CA 1.939 57.049 55.300 -0.317 0.000 1.131 274 M CB -0.088 32.293 32.600 -0.364 0.000 1.368 274 M HN 0.098 nan 8.290 nan 0.000 0.416 275 F N -0.960 118.996 119.950 0.010 0.000 2.729 275 F HA 0.452 4.979 4.527 -0.001 0.000 0.315 275 F C 1.566 177.358 175.800 -0.014 0.000 1.102 275 F CA 0.183 58.177 58.000 -0.010 0.000 1.204 275 F CB 0.176 39.157 39.000 -0.032 0.000 1.052 275 F HN 0.303 nan 8.300 nan 0.000 0.551 276 G N 0.224 109.092 108.800 0.112 0.000 2.353 276 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.258 276 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.258 276 G C 0.326 175.270 174.900 0.073 0.000 1.013 276 G CA 0.223 45.365 45.100 0.069 0.000 0.622 276 G HN 0.970 nan 8.290 nan 0.000 0.535 308 M N 1.252 120.794 119.600 -0.097 0.000 2.129 308 M HA 0.673 5.153 4.480 -0.001 0.000 0.348 308 M C 0.070 176.232 176.300 -0.230 0.000 1.116 308 M CA -0.268 54.949 55.300 -0.139 0.000 1.022 308 M CB 1.233 33.759 32.600 -0.122 0.000 1.599 308 M HN 0.569 nan 8.290 nan 0.000 0.449 309 A N 3.538 126.137 122.820 -0.368 0.000 2.425 309 A HA 0.156 4.476 4.320 -0.001 0.000 0.242 309 A C 0.958 178.140 177.584 -0.671 0.000 1.077 309 A CA -0.392 51.264 52.037 -0.635 0.000 0.781 309 A CB 0.152 18.425 19.000 -1.212 0.000 1.020 309 A HN 1.019 nan 8.150 nan 0.000 0.494 310 I N 1.146 121.395 120.570 -0.535 0.000 2.145 310 I HA -0.315 3.855 4.170 -0.001 0.000 0.244 310 I C 1.948 177.918 176.117 -0.245 0.000 1.075 310 I CA 2.495 63.613 61.300 -0.304 0.000 1.332 310 I CB -0.768 37.142 38.000 -0.150 0.000 1.033 310 I HN 0.747 nan 8.210 nan 0.000 0.410 311 F N 0.198 120.132 119.950 -0.026 0.000 2.216 311 F HA -0.091 4.435 4.527 -0.001 0.000 0.300 311 F C 2.192 177.999 175.800 0.012 0.000 1.085 311 F CA 1.381 59.372 58.000 -0.015 0.000 1.326 311 F CB -1.640 37.346 39.000 -0.022 0.000 1.027 311 F HN 0.136 nan 8.300 nan 0.000 0.497 312 E N 0.703 120.812 120.200 -0.151 0.000 2.072 312 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 312 E C 2.116 178.742 176.600 0.044 0.000 0.985 312 E CA 0.990 57.395 56.400 0.009 0.000 0.801 312 E CB -0.358 29.292 29.700 -0.083 0.000 0.750 312 E HN 0.311 nan 8.360 nan 0.000 0.452 313 L N 1.104 122.302 121.223 -0.041 0.000 1.989 313 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 313 L C 1.969 178.900 176.870 0.101 0.000 1.071 313 L CA 1.671 56.521 54.840 0.016 0.000 0.749 313 L CB -0.619 41.409 42.059 -0.052 0.000 0.890 313 L HN 0.172 nan 8.230 nan 0.000 0.431 314 L N -0.723 120.543 121.223 0.071 0.000 2.079 314 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 314 L C 2.312 179.241 176.870 0.099 0.000 1.081 314 L CA 1.747 56.638 54.840 0.085 0.000 0.752 314 L CB -0.810 41.291 42.059 0.069 0.000 0.896 314 L HN 0.357 nan 8.230 nan 0.000 0.433 315 D N -0.771 119.697 120.400 0.113 0.000 2.117 315 D HA -0.249 4.391 4.640 -0.001 0.000 0.198 315 D C 2.092 178.455 176.300 0.105 0.000 0.982 315 D CA 0.983 55.039 54.000 0.094 0.000 0.828 315 D CB -0.056 40.803 40.800 0.099 0.000 0.967 315 D HN 0.244 nan 8.370 nan 0.000 0.464 316 Y N 0.883 121.200 120.300 0.028 0.000 2.097 316 Y HA -0.164 4.386 4.550 -0.001 0.000 0.282 316 Y C 2.080 178.000 175.900 0.034 0.000 1.152 316 Y CA 1.616 59.732 58.100 0.028 0.000 1.136 316 Y CB -0.419 38.059 38.460 0.030 0.000 0.975 316 Y HN 0.034 nan 8.280 nan 0.000 0.498 317 I N -1.241 119.529 120.570 0.334 0.000 2.194 317 I HA -0.347 3.822 4.170 -0.001 0.000 0.246 317 I C 2.237 178.397 176.117 0.072 0.000 1.093 317 I CA 1.463 62.910 61.300 0.245 0.000 1.355 317 I CB -0.553 37.566 38.000 0.199 0.000 1.046 317 I HN 0.081 nan 8.210 nan 0.000 0.413 318 V N 0.845 120.769 119.914 0.017 0.000 2.548 318 V HA -0.175 3.945 4.120 -0.001 0.000 0.249 318 V C 1.852 177.914 176.094 -0.054 0.000 1.055 318 V CA 1.687 63.959 62.300 -0.048 0.000 1.065 318 V CB -0.567 31.234 31.823 -0.037 0.000 0.681 318 V HN 0.460 nan 8.190 nan 0.000 0.462 319 N N -1.126 117.537 118.700 -0.061 0.000 2.415 319 N HA 0.063 4.802 4.740 -0.001 0.000 0.174 319 N C 0.734 176.149 175.510 -0.157 0.000 1.048 319 N CA 0.280 53.270 53.050 -0.100 0.000 0.895 319 N CB 0.421 38.849 38.487 -0.099 0.000 1.036 319 N HN 0.406 nan 8.380 nan 0.000 0.449 320 E N 1.034 121.092 120.200 -0.238 0.000 2.254 320 E HA 0.430 4.779 4.350 -0.001 0.000 0.261 320 E C -2.289 174.259 176.600 -0.087 0.000 1.051 320 E CA -2.162 54.058 56.400 -0.301 0.000 0.902 320 E CB 0.182 29.374 29.700 -0.846 0.000 1.168 320 E HN -0.043 nan 8.360 nan 0.000 0.423 321 P HA 0.165 nan 4.420 nan 0.000 0.271 321 P C -2.379 174.978 177.300 0.095 0.000 1.218 321 P CA -0.950 62.163 63.100 0.021 0.000 0.780 321 P CB -0.380 31.321 31.700 0.002 0.000 0.901 322 P HA 0.151 nan 4.420 nan 0.000 0.270 322 P C -2.278 175.023 177.300 0.002 0.000 1.223 322 P CA -1.091 62.085 63.100 0.125 0.000 0.785 322 P CB -1.071 30.691 31.700 0.102 0.000 0.923 323 P HA 0.222 nan 4.420 nan 0.000 0.274 323 P C -0.719 176.466 177.300 -0.192 0.000 1.246 323 P CA -0.136 62.882 63.100 -0.136 0.000 0.795 323 P CB 0.749 32.316 31.700 -0.223 0.000 1.006 324 K N -0.035 120.256 120.400 -0.181 0.000 2.533 324 K HA 0.508 4.828 4.320 -0.001 0.000 0.272 324 K C -0.909 175.558 176.600 -0.222 0.000 0.985 324 K CA -1.074 55.083 56.287 -0.216 0.000 0.876 324 K CB 0.848 33.253 32.500 -0.158 0.000 1.452 324 K HN 0.193 nan 8.250 nan 0.000 0.439 325 L N 1.861 122.909 121.223 -0.292 0.000 2.436 325 L HA 0.349 4.688 4.340 -0.001 0.000 0.265 325 L C -1.852 174.947 176.870 -0.119 0.000 1.168 325 L CA -1.924 52.748 54.840 -0.280 0.000 0.815 325 L CB 0.418 42.166 42.059 -0.519 0.000 1.109 325 L HN 0.587 nan 8.230 nan 0.000 0.462 326 P HA 0.115 nan 4.420 nan 0.000 0.274 326 P C -0.902 176.378 177.300 -0.033 0.000 1.231 326 P CA -0.400 62.669 63.100 -0.051 0.000 0.790 326 P CB 0.865 32.488 31.700 -0.129 0.000 0.951 327 S N 0.239 115.905 115.700 -0.058 0.000 2.614 327 S HA 0.479 4.948 4.470 -0.001 0.000 0.265 327 S C 1.508 176.055 174.600 -0.087 0.000 1.303 327 S CA 0.417 58.588 58.200 -0.048 0.000 1.000 327 S CB 0.487 63.663 63.200 -0.041 0.000 0.935 327 S HN 0.914 nan 8.310 nan 0.000 0.551 328 G N -0.257 108.500 108.800 -0.071 0.000 2.550 328 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.233 328 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.233 328 G C 1.002 175.802 174.900 -0.166 0.000 1.170 328 G CA 0.724 45.766 45.100 -0.097 0.000 0.693 328 G HN 1.414 nan 8.290 nan 0.000 0.512 329 V N -2.406 117.324 119.914 -0.306 0.000 2.951 329 V HA 0.609 4.729 4.120 -0.001 0.000 0.255 329 V C 1.089 176.754 176.094 -0.715 0.000 1.088 329 V CA 1.153 63.107 62.300 -0.576 0.000 1.109 329 V CB -0.509 30.737 31.823 -0.963 0.000 0.724 329 V HN 0.397 nan 8.190 nan 0.000 0.471 330 F N 1.139 121.048 119.950 -0.069 0.000 2.561 330 F HA 0.698 5.224 4.527 -0.001 0.000 0.321 330 F C 0.792 176.616 175.800 0.040 0.000 1.065 330 F CA -0.586 57.435 58.000 0.035 0.000 0.934 330 F CB 1.721 40.766 39.000 0.074 0.000 1.215 330 F HN 0.035 nan 8.300 nan 0.000 0.471 331 S N 1.711 117.583 115.700 0.286 0.000 2.573 331 S HA 0.147 4.617 4.470 -0.001 0.000 0.277 331 S C 0.942 175.644 174.600 0.170 0.000 1.346 331 S CA -0.551 57.762 58.200 0.189 0.000 1.034 331 S CB 0.464 63.786 63.200 0.204 0.000 0.879 331 S HN 0.714 nan 8.310 nan 0.000 0.528 332 L N 1.088 122.379 121.223 0.114 0.000 2.201 332 L HA -0.075 4.264 4.340 -0.001 0.000 0.212 332 L C 2.790 179.731 176.870 0.117 0.000 1.105 332 L CA 1.347 56.237 54.840 0.083 0.000 0.775 332 L CB -0.578 41.517 42.059 0.059 0.000 0.913 332 L HN 0.811 nan 8.230 nan 0.000 0.440 333 E N -0.432 119.875 120.200 0.178 0.000 2.077 333 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 333 E C 1.998 178.761 176.600 0.272 0.000 0.989 333 E CA 1.153 57.723 56.400 0.284 0.000 0.800 333 E CB -0.091 29.805 29.700 0.326 0.000 0.746 333 E HN 0.313 nan 8.360 nan 0.000 0.452 334 F N 2.143 122.019 119.950 -0.123 0.000 2.146 334 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 334 F C 2.045 177.632 175.800 -0.355 0.000 1.096 334 F CA 1.501 59.118 58.000 -0.639 0.000 1.275 334 F CB -0.387 38.267 39.000 -0.576 0.000 1.008 334 F HN -0.054 nan 8.300 nan 0.000 0.480 335 Q N -0.466 119.192 119.800 -0.237 0.000 2.084 335 Q HA -0.257 4.083 4.340 -0.001 0.000 0.202 335 Q C 1.893 177.767 176.000 -0.211 0.000 0.978 335 Q CA 2.005 57.621 55.803 -0.312 0.000 0.844 335 Q CB -0.468 28.182 28.738 -0.147 0.000 0.898 335 Q HN 0.438 nan 8.270 nan 0.000 0.426 336 D N -0.106 120.269 120.400 -0.041 0.000 2.144 336 D HA -0.176 4.464 4.640 -0.001 0.000 0.199 336 D C 1.478 177.771 176.300 -0.013 0.000 0.984 336 D CA 0.732 54.761 54.000 0.048 0.000 0.834 336 D CB -0.076 40.851 40.800 0.211 0.000 0.955 336 D HN 0.162 nan 8.370 nan 0.000 0.465 337 F N 0.771 120.544 119.950 -0.296 0.000 2.069 337 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 337 F C 2.283 177.828 175.800 -0.424 0.000 1.113 337 F CA 2.079 59.706 58.000 -0.623 0.000 1.214 337 F CB -0.751 37.899 39.000 -0.584 0.000 0.978 337 F HN 0.020 nan 8.300 nan 0.000 0.474 338 V N -0.631 119.026 119.914 -0.428 0.000 2.407 338 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 338 V C 2.124 177.953 176.094 -0.440 0.000 1.055 338 V CA 2.211 64.205 62.300 -0.510 0.000 1.049 338 V CB -1.186 30.284 31.823 -0.587 0.000 0.662 338 V HN 0.344 nan 8.190 nan 0.000 0.455 339 N N 1.300 119.794 118.700 -0.343 0.000 2.104 339 N HA -0.139 4.600 4.740 -0.001 0.000 0.190 339 N C 1.816 177.199 175.510 -0.212 0.000 1.024 339 N CA 2.062 54.968 53.050 -0.239 0.000 0.853 339 N CB -0.460 37.932 38.487 -0.159 0.000 1.008 339 N HN 0.607 nan 8.380 nan 0.000 0.424 340 K N -0.423 119.834 120.400 -0.238 0.000 2.288 340 K HA 0.069 4.388 4.320 -0.001 0.000 0.201 340 K C 1.762 178.217 176.600 -0.241 0.000 1.048 340 K CA 0.458 56.628 56.287 -0.195 0.000 0.956 340 K CB 0.046 32.457 32.500 -0.148 0.000 0.746 340 K HN 0.218 nan 8.250 nan 0.000 0.461 341 C N 0.284 119.364 119.300 -0.367 0.000 2.485 341 C HA 0.100 4.560 4.460 -0.001 0.000 0.278 341 C C 1.820 176.688 174.990 -0.203 0.000 1.356 341 C CA 0.203 59.022 59.018 -0.332 0.000 1.747 341 C CB -0.289 27.165 27.740 -0.476 0.000 2.001 341 C HN 0.372 nan 8.230 nan 0.000 0.501 342 L N 0.555 121.627 121.223 -0.252 0.000 2.685 342 L HA 0.286 4.626 4.340 -0.001 0.000 0.233 342 L C 0.110 177.039 176.870 0.098 0.000 1.173 342 L CA 0.086 54.785 54.840 -0.234 0.000 0.961 342 L CB -0.278 41.484 42.059 -0.495 0.000 1.217 342 L HN 0.282 nan 8.230 nan 0.000 0.478 343 I N 0.880 121.493 120.570 0.073 0.000 2.587 343 I HA -0.064 4.106 4.170 -0.001 0.000 0.284 343 I C 1.423 177.629 176.117 0.148 0.000 1.134 343 I CA 0.097 61.444 61.300 0.078 0.000 1.410 343 I CB 0.825 38.828 38.000 0.006 0.000 1.392 343 I HN 0.214 nan 8.210 nan 0.000 0.545 344 K N 3.721 124.197 120.400 0.126 0.000 2.063 344 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 344 K C 0.846 177.405 176.600 -0.069 0.000 1.048 344 K CA 1.022 57.319 56.287 0.016 0.000 0.928 344 K CB -0.338 32.153 32.500 -0.015 0.000 0.713 344 K HN 0.519 nan 8.250 nan 0.000 0.442 345 N N 2.297 120.968 118.700 -0.048 0.000 2.399 345 N HA 0.002 4.741 4.740 -0.001 0.000 0.259 345 N C -1.863 173.582 175.510 -0.109 0.000 1.160 345 N CA -1.880 51.125 53.050 -0.075 0.000 0.946 345 N CB 1.067 39.526 38.487 -0.047 0.000 1.156 345 N HN -0.111 nan 8.380 nan 0.000 0.489 346 P HA -0.166 nan 4.420 nan 0.000 0.220 346 P C 0.598 177.755 177.300 -0.240 0.000 1.144 346 P CA 1.027 63.926 63.100 -0.335 0.000 0.800 346 P CB 0.212 31.413 31.700 -0.831 0.000 0.772 347 A N 0.259 122.993 122.820 -0.143 0.000 1.975 347 A HA -0.084 4.235 4.320 -0.001 0.000 0.215 347 A C 2.158 179.718 177.584 -0.040 0.000 1.170 347 A CA 0.908 52.909 52.037 -0.060 0.000 0.656 347 A CB -0.654 18.334 19.000 -0.020 0.000 0.821 347 A HN 0.130 nan 8.150 nan 0.000 0.449 348 E N -0.449 119.725 120.200 -0.043 0.000 2.318 348 E HA -0.020 4.329 4.350 -0.001 0.000 0.193 348 E C 1.027 177.609 176.600 -0.030 0.000 0.998 348 E CA -0.247 56.136 56.400 -0.028 0.000 0.859 348 E CB -0.008 29.678 29.700 -0.023 0.000 0.812 348 E HN 0.490 nan 8.360 nan 0.000 0.492 349 R N 1.554 122.028 120.500 -0.042 0.000 2.623 349 R HA 0.191 4.530 4.340 -0.001 0.000 0.271 349 R C -0.212 176.061 176.300 -0.044 0.000 1.043 349 R CA -0.077 55.998 56.100 -0.042 0.000 1.083 349 R CB 0.552 30.831 30.300 -0.036 0.000 0.974 349 R HN -0.088 nan 8.270 nan 0.000 0.436 350 A N 3.330 126.116 122.820 -0.057 0.000 2.448 350 A HA 0.065 4.384 4.320 -0.001 0.000 0.239 350 A C -0.397 177.165 177.584 -0.036 0.000 1.080 350 A CA -0.048 51.964 52.037 -0.042 0.000 0.779 350 A CB 0.166 19.129 19.000 -0.062 0.000 1.026 350 A HN 0.896 nan 8.150 nan 0.000 0.499 351 D N -0.080 120.315 120.400 -0.009 0.000 2.506 351 D HA 0.386 5.026 4.640 -0.001 0.000 0.254 351 D C 0.898 177.204 176.300 0.010 0.000 1.089 351 D CA -0.722 53.279 54.000 0.002 0.000 1.050 351 D CB 0.223 41.033 40.800 0.016 0.000 1.221 351 D HN 0.245 nan 8.370 nan 0.000 0.589 352 L N -0.627 120.605 121.223 0.016 0.000 2.042 352 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 352 L C 2.502 179.392 176.870 0.033 0.000 1.076 352 L CA 1.541 56.394 54.840 0.022 0.000 0.749 352 L CB -0.476 41.593 42.059 0.016 0.000 0.893 352 L HN 0.534 nan 8.230 nan 0.000 0.432 353 K N -0.001 120.417 120.400 0.030 0.000 2.097 353 K HA -0.213 4.106 4.320 -0.001 0.000 0.205 353 K C 2.123 178.752 176.600 0.048 0.000 1.050 353 K CA 1.350 57.657 56.287 0.033 0.000 0.938 353 K CB 0.057 32.572 32.500 0.026 0.000 0.718 353 K HN 0.319 nan 8.250 nan 0.000 0.442 354 Q N 0.316 120.147 119.800 0.052 0.000 2.123 354 Q HA -0.035 4.305 4.340 -0.001 0.000 0.199 354 Q C 2.110 178.190 176.000 0.133 0.000 0.966 354 Q CA 1.171 57.019 55.803 0.074 0.000 0.845 354 Q CB 0.073 28.846 28.738 0.058 0.000 0.907 354 Q HN 0.306 nan 8.270 nan 0.000 0.439 355 L N -0.244 121.055 121.223 0.125 0.000 2.093 355 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 355 L C 2.324 179.350 176.870 0.260 0.000 1.085 355 L CA 0.598 55.573 54.840 0.225 0.000 0.755 355 L CB -0.332 41.814 42.059 0.145 0.000 0.904 355 L HN 0.369 nan 8.230 nan 0.000 0.435 356 M N -0.153 119.530 119.600 0.138 0.000 2.267 356 M HA -0.106 4.374 4.480 -0.001 0.000 0.263 356 M C 1.846 178.193 176.300 0.077 0.000 1.063 356 M CA 1.399 56.747 55.300 0.081 0.000 1.090 356 M CB -0.490 32.130 32.600 0.034 0.000 1.392 356 M HN 0.311 nan 8.290 nan 0.000 0.422 357 V N -3.938 116.039 119.914 0.104 0.000 3.427 357 V HA 0.189 4.309 4.120 -0.001 0.000 0.305 357 V C 0.956 177.115 176.094 0.109 0.000 1.412 357 V CA -0.484 61.861 62.300 0.075 0.000 1.086 357 V CB -1.043 30.805 31.823 0.042 0.000 0.964 357 V HN 0.254 nan 8.190 nan 0.000 0.439 358 H N 1.321 120.460 119.070 0.116 0.000 2.871 358 H HA 0.317 4.873 4.556 -0.001 0.000 0.355 358 H C 1.542 176.945 175.328 0.125 0.000 1.092 358 H CA 0.815 56.966 56.048 0.173 0.000 1.420 358 H CB 2.008 31.993 29.762 0.372 0.000 1.400 358 H HN 0.314 nan 8.280 nan 0.000 0.604 359 A N 5.358 128.055 122.820 -0.205 0.000 1.948 359 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 359 A C 2.172 179.867 177.584 0.185 0.000 1.177 359 A CA 1.552 53.576 52.037 -0.022 0.000 0.636 359 A CB -0.832 18.111 19.000 -0.094 0.000 0.815 359 A HN 0.757 nan 8.150 nan 0.000 0.449 360 F N 0.591 120.763 119.950 0.371 0.000 2.186 360 F HA -0.132 4.394 4.527 -0.001 0.000 0.299 360 F C 1.893 177.623 175.800 -0.116 0.000 1.090 360 F CA 1.214 59.275 58.000 0.101 0.000 1.307 360 F CB -0.078 38.917 39.000 -0.008 0.000 1.019 360 F HN 0.144 nan 8.300 nan 0.000 0.489 361 I N 0.512 120.983 120.570 -0.166 0.000 2.286 361 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 361 I C 2.264 178.239 176.117 -0.236 0.000 1.104 361 I CA 1.220 62.327 61.300 -0.322 0.000 1.397 361 I CB -1.306 36.635 38.000 -0.098 0.000 1.072 361 I HN 0.166 nan 8.210 nan 0.000 0.417 362 K N 0.321 120.657 120.400 -0.106 0.000 2.032 362 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 362 K C 2.263 178.786 176.600 -0.128 0.000 1.048 362 K CA 1.297 57.529 56.287 -0.091 0.000 0.927 362 K CB -0.197 32.278 32.500 -0.043 0.000 0.712 362 K HN 0.203 nan 8.250 nan 0.000 0.441 363 R N 0.846 121.262 120.500 -0.141 0.000 2.073 363 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 363 R C 2.287 178.447 176.300 -0.234 0.000 1.134 363 R CA 1.892 57.903 56.100 -0.148 0.000 0.952 363 R CB -0.146 30.094 30.300 -0.101 0.000 0.850 363 R HN 0.040 nan 8.270 nan 0.000 0.433 364 S N 0.785 116.237 115.700 -0.413 0.000 2.368 364 S HA -0.161 4.308 4.470 -0.001 0.000 0.225 364 S C 1.405 175.823 174.600 -0.303 0.000 1.030 364 S CA 1.587 59.506 58.200 -0.468 0.000 0.999 364 S CB -0.414 62.303 63.200 -0.804 0.000 0.844 364 S HN 0.415 nan 8.310 nan 0.000 0.459 365 D N 1.238 121.481 120.400 -0.262 0.000 2.178 365 D HA -0.001 4.638 4.640 -0.001 0.000 0.201 365 D C 1.659 177.885 176.300 -0.124 0.000 0.980 365 D CA 1.045 54.941 54.000 -0.174 0.000 0.842 365 D CB -0.177 40.539 40.800 -0.141 0.000 0.948 365 D HN 0.377 nan 8.370 nan 0.000 0.472 366 A N -0.262 122.486 122.820 -0.120 0.000 2.251 366 A HA 0.104 4.423 4.320 -0.001 0.000 0.209 366 A C 0.725 178.260 177.584 -0.081 0.000 1.187 366 A CA -0.016 51.970 52.037 -0.084 0.000 0.823 366 A CB -0.044 18.915 19.000 -0.070 0.000 0.846 366 A HN 0.135 nan 8.150 nan 0.000 0.486 367 E N 1.372 121.508 120.200 -0.107 0.000 2.313 367 E HA 0.193 4.542 4.350 -0.001 0.000 0.276 367 E C -0.669 175.889 176.600 -0.071 0.000 1.031 367 E CA -0.259 56.086 56.400 -0.092 0.000 0.857 367 E CB 0.580 30.206 29.700 -0.124 0.000 1.040 367 E HN 0.335 nan 8.360 nan 0.000 0.408 368 E N 2.789 122.961 120.200 -0.045 0.000 1.924 368 E HA 0.146 4.495 4.350 -0.001 0.000 0.261 368 E C -0.832 175.759 176.600 -0.016 0.000 1.088 368 E CA -0.190 56.194 56.400 -0.026 0.000 0.909 368 E CB 0.680 30.372 29.700 -0.014 0.000 1.112 368 E HN 0.121 nan 8.360 nan 0.000 0.425 369 V N 2.375 122.279 119.914 -0.017 0.000 2.398 369 V HA 0.042 4.162 4.120 -0.001 0.000 0.286 369 V C 0.243 176.373 176.094 0.060 0.000 1.026 369 V CA -0.769 61.534 62.300 0.005 0.000 0.868 369 V CB 1.630 33.432 31.823 -0.035 0.000 0.982 369 V HN 0.434 nan 8.190 nan 0.000 0.443 370 D N 3.481 123.929 120.400 0.080 0.000 2.558 370 D HA 0.077 4.717 4.640 -0.001 0.000 0.221 370 D C 0.835 177.236 176.300 0.168 0.000 1.143 370 D CA -0.289 53.774 54.000 0.106 0.000 1.010 370 D CB 0.022 40.869 40.800 0.078 0.000 1.068 370 D HN 0.404 nan 8.370 nan 0.000 0.511 371 F N 3.113 123.094 119.950 0.052 0.000 2.095 371 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 371 F C 2.033 177.943 175.800 0.182 0.000 1.104 371 F CA 1.709 59.766 58.000 0.095 0.000 1.232 371 F CB -0.374 38.644 39.000 0.030 0.000 0.987 371 F HN 0.335 nan 8.300 nan 0.000 0.475 372 A N 0.342 123.146 122.820 -0.027 0.000 1.883 372 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 372 A C 2.555 180.074 177.584 -0.110 0.000 1.186 372 A CA 1.933 53.899 52.037 -0.118 0.000 0.624 372 A CB -1.824 17.177 19.000 0.002 0.000 0.822 372 A HN 0.527 nan 8.150 nan 0.000 0.444 373 G N -1.607 107.182 108.800 -0.018 0.000 2.459 373 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.217 373 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.217 373 G C 1.437 176.332 174.900 -0.008 0.000 1.183 373 G CA 1.139 46.236 45.100 -0.005 0.000 0.776 373 G HN 0.743 nan 8.290 nan 0.000 0.552 374 W N 0.928 122.146 121.300 -0.137 0.000 2.338 374 W HA -0.058 4.601 4.660 -0.001 0.000 0.304 374 W C 2.201 178.605 176.519 -0.190 0.000 1.212 374 W CA 1.459 58.731 57.345 -0.123 0.000 1.264 374 W CB -0.328 29.091 29.460 -0.069 0.000 1.142 374 W HN 0.168 nan 8.180 nan 0.000 0.512 375 L N 0.850 121.977 121.223 -0.160 0.000 1.994 375 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 375 L C 2.392 179.024 176.870 -0.397 0.000 1.071 375 L CA 2.492 57.083 54.840 -0.415 0.000 0.745 375 L CB -1.437 40.326 42.059 -0.492 0.000 0.892 375 L HN 0.141 nan 8.230 nan 0.000 0.431 376 C N -0.906 118.236 119.300 -0.263 0.000 2.413 376 C HA -0.124 4.336 4.460 -0.001 0.000 0.277 376 C C 2.915 177.777 174.990 -0.214 0.000 1.265 376 C CA 1.186 60.089 59.018 -0.192 0.000 1.752 376 C CB -1.249 26.418 27.740 -0.122 0.000 1.998 376 C HN 0.649 nan 8.230 nan 0.000 0.489 377 S N 0.155 115.703 115.700 -0.254 0.000 2.402 377 S HA -0.136 4.334 4.470 -0.001 0.000 0.229 377 S C 1.915 176.323 174.600 -0.320 0.000 1.021 377 S CA 1.791 59.845 58.200 -0.242 0.000 0.974 377 S CB -0.380 62.691 63.200 -0.215 0.000 0.800 377 S HN 0.717 nan 8.310 nan 0.000 0.484 378 T N 2.736 116.976 114.554 -0.523 0.000 2.812 378 T HA 0.087 4.436 4.350 -0.001 0.000 0.264 378 T C 1.790 176.287 174.700 -0.338 0.000 1.042 378 T CA 1.207 62.970 62.100 -0.562 0.000 1.140 378 T CB -0.269 67.946 68.868 -1.089 0.000 0.870 378 T HN 0.654 nan 8.240 nan 0.000 0.445 379 I N -1.458 118.937 120.570 -0.292 0.000 3.783 379 I HA 0.476 4.645 4.170 -0.001 0.000 0.310 379 I C 1.174 177.216 176.117 -0.125 0.000 1.274 379 I CA 0.138 61.336 61.300 -0.171 0.000 1.294 379 I CB -0.248 37.673 38.000 -0.133 0.000 1.051 379 I HN 0.279 nan 8.210 nan 0.000 0.435 380 G N 2.757 111.474 108.800 -0.139 0.000 2.370 380 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.268 380 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.268 380 G C -0.284 174.572 174.900 -0.073 0.000 1.122 380 G CA 0.058 45.099 45.100 -0.098 0.000 0.963 380 G HN 0.383 nan 8.290 nan 0.000 0.500 381 L N 0.000 121.175 121.223 -0.080 0.000 2.949 381 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 381 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 381 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 381 L HN 0.000 nan 8.230 nan 0.000 0.502