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 1m1j_1_B DATA FIRST_RESID 63 DATA SEQUENCE IYPDAGGCKH PLDELGVLCP TGCELQTTLL KQEKTVKPVL RDLKDRVAKF DATA SEQUENCE SDTSTTMYQY VNMIDNKLVK TQKQRKDNDI ILSEYNTEME LHYNYIKDNL DATA SEQUENCE DNNIPSSLRV LRAVIDSLHK KIQKLENAIA TQTDYCRSPC VAScNIPVVS DATA SEQUENCE GREcEDIYRK GGETSEMYII QPDPFTTPYR VYcDMETDNG GWTLIQNRQD DATA SEQUENCE GSVNFGRAWD EYKRGFGNIA KSGGKKYcDT PGEYWLGNDK ISQLTKIGPT DATA SEQUENCE KVLIEMEDWN GDKVSALYGG FTIHNEGNKY QLSVSNYKGN AGNALMEGAS DATA SEQUENCE QLYGENRTMT IHNGMYFSTY DRDNDGWLTT DPRKQcSKED GGGWWYNRcH DATA SEQUENCE AANPNGRYYW GGTYSWDMAK HGTDDGIVWM NWKGSWYSMK KMSMKIKPYF DATA SEQUENCE PD 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 63 I HA 0.000 nan 4.170 nan 0.000 0.288 63 I C 0.000 175.994 176.117 -0.204 0.000 1.063 63 I CA 0.000 61.309 61.300 0.014 0.000 1.566 63 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 64 Y N 1.332 121.632 120.300 0.001 0.000 2.705 64 Y HA 0.710 5.115 4.550 -0.240 0.000 0.332 64 Y C -1.663 174.238 175.900 0.001 0.000 1.157 64 Y CA -0.811 57.290 58.100 0.001 0.000 1.091 64 Y CB 0.103 38.563 38.460 0.001 0.000 1.301 64 Y HN 0.547 nan 8.280 nan 0.000 0.488 65 P HA -0.004 nan 4.420 nan 0.000 0.198 65 P C -1.077 176.267 177.300 0.074 0.000 1.020 65 P CA 0.937 64.091 63.100 0.089 0.000 0.835 65 P CB 0.082 31.830 31.700 0.079 0.000 0.659 66 D N -0.905 119.533 120.400 0.064 0.000 7.414 66 D HA 0.158 4.654 4.640 -0.240 0.000 0.249 66 D C -0.647 175.671 176.300 0.030 0.000 2.075 66 D CA 1.275 55.300 54.000 0.042 0.000 1.907 66 D CB -1.342 39.483 40.800 0.042 0.000 0.774 66 D HN 0.741 nan 8.370 nan 0.000 0.482 67 A N 0.922 123.756 122.820 0.023 0.000 2.590 67 A HA 0.790 4.966 4.320 -0.240 0.000 0.296 67 A C 0.712 178.305 177.584 0.014 0.000 1.050 67 A CA 0.585 52.632 52.037 0.018 0.000 0.697 67 A CB 1.570 20.580 19.000 0.017 0.000 1.277 67 A HN 1.677 nan 8.150 nan 0.000 0.411 68 G N -0.326 108.481 108.800 0.012 0.000 2.164 68 G HA2 0.385 4.201 3.960 -0.240 0.000 0.154 68 G HA3 0.385 4.201 3.960 -0.240 0.000 0.154 68 G C 0.794 175.700 174.900 0.011 0.000 1.014 68 G CA 0.481 45.587 45.100 0.010 0.000 0.683 68 G HN 2.135 nan 8.290 nan 0.000 0.500 69 G N -1.135 107.672 108.800 0.012 0.000 2.667 69 G HA2 0.844 4.659 3.960 -0.240 0.000 0.310 69 G HA3 0.844 4.659 3.960 -0.240 0.000 0.310 69 G C 0.050 174.957 174.900 0.012 0.000 1.259 69 G CA -0.028 45.080 45.100 0.014 0.000 1.019 69 G HN 1.716 nan 8.290 nan 0.000 0.496 70 C N -1.697 117.613 119.300 0.016 0.000 3.239 70 C HA 0.788 5.103 4.460 -0.240 0.000 0.317 70 C C -0.681 174.324 174.990 0.024 0.000 1.310 70 C CA -1.478 57.547 59.018 0.011 0.000 1.371 70 C CB 1.067 28.806 27.740 -0.001 0.000 1.714 70 C HN 0.722 nan 8.230 nan 0.000 0.473 71 K N 1.140 121.551 120.400 0.018 0.000 2.156 71 K HA 0.376 4.552 4.320 -0.240 0.000 0.271 71 K C -0.367 176.259 176.600 0.044 0.000 0.995 71 K CA -0.264 56.046 56.287 0.039 0.000 0.890 71 K CB 0.568 33.084 32.500 0.027 0.000 1.073 71 K HN 0.814 nan 8.250 nan 0.000 0.454 72 H N 4.494 123.565 119.070 0.001 0.000 2.525 72 H HA 0.117 4.529 4.556 -0.240 0.000 0.339 72 H C -1.706 173.622 175.328 0.001 0.000 1.109 72 H CA -1.881 54.168 56.048 0.001 0.000 1.352 72 H CB 1.569 31.331 29.762 0.000 0.000 1.461 72 H HN 0.428 nan 8.280 nan 0.000 0.533 73 P HA -0.049 nan 4.420 nan 0.000 0.234 73 P C -0.155 177.248 177.300 0.172 0.000 1.162 73 P CA 0.733 63.882 63.100 0.082 0.000 0.759 73 P CB 0.140 31.837 31.700 -0.005 0.000 0.813 74 L N 0.600 121.999 121.223 0.292 0.000 2.356 74 L HA 0.256 4.451 4.340 -0.240 0.000 0.264 74 L C 1.496 178.403 176.870 0.062 0.000 1.029 74 L CA -0.543 54.372 54.840 0.124 0.000 0.897 74 L CB 0.965 43.042 42.059 0.030 0.000 1.256 74 L HN -0.200 nan 8.230 nan 0.000 0.444 75 D N 1.827 122.256 120.400 0.048 0.000 2.244 75 D HA -0.298 4.198 4.640 -0.240 0.000 0.197 75 D C 1.537 177.843 176.300 0.011 0.000 1.006 75 D CA 1.970 55.988 54.000 0.030 0.000 0.888 75 D CB 0.495 41.307 40.800 0.020 0.000 0.912 75 D HN 0.756 nan 8.370 nan 0.000 0.452 76 E N -0.006 120.190 120.200 -0.006 0.000 2.023 76 E HA -0.190 4.016 4.350 -0.240 0.000 0.196 76 E C 2.614 179.193 176.600 -0.034 0.000 1.003 76 E CA 0.938 57.325 56.400 -0.023 0.000 0.809 76 E CB -0.240 29.438 29.700 -0.036 0.000 0.755 76 E HN 0.338 nan 8.360 nan 0.000 0.449 77 L N 0.129 121.312 121.223 -0.067 0.000 2.189 77 L HA -0.134 4.061 4.340 -0.240 0.000 0.214 77 L C 1.732 178.591 176.870 -0.019 0.000 1.097 77 L CA 0.864 55.658 54.840 -0.077 0.000 0.764 77 L CB -1.108 40.839 42.059 -0.186 0.000 0.900 77 L HN 0.568 nan 8.230 nan 0.000 0.436 78 G N -0.618 108.186 108.800 0.008 0.000 2.509 78 G HA2 -0.286 3.529 3.960 -0.240 0.000 0.259 78 G HA3 -0.286 3.529 3.960 -0.240 0.000 0.259 78 G C -0.296 174.628 174.900 0.040 0.000 1.169 78 G CA -0.270 44.842 45.100 0.021 0.000 0.953 78 G HN -0.007 nan 8.290 nan 0.000 0.563 79 V N 1.903 121.835 119.914 0.031 0.000 2.370 79 V HA 0.572 4.548 4.120 -0.240 0.000 0.283 79 V C 0.942 177.056 176.094 0.033 0.000 1.023 79 V CA -0.504 61.817 62.300 0.035 0.000 0.857 79 V CB 0.981 32.818 31.823 0.024 0.000 0.985 79 V HN 0.666 nan 8.190 nan 0.000 0.443 80 L N 3.679 124.929 121.223 0.045 0.000 2.439 80 L HA 0.627 4.823 4.340 -0.240 0.000 0.261 80 L C -0.121 176.765 176.870 0.027 0.000 1.153 80 L CA -0.152 54.712 54.840 0.040 0.000 0.808 80 L CB 1.042 43.137 42.059 0.060 0.000 1.126 80 L HN 0.608 nan 8.230 nan 0.000 0.460 81 C N -0.084 119.228 119.300 0.021 0.000 3.241 81 C HA 0.434 4.750 4.460 -0.240 0.000 0.312 81 C C -2.298 172.700 174.990 0.013 0.000 1.350 81 C CA -1.007 58.020 59.018 0.015 0.000 1.415 81 C CB 1.744 29.491 27.740 0.012 0.000 1.770 81 C HN 0.608 nan 8.230 nan 0.000 0.466 82 P HA 0.068 nan 4.420 nan 0.000 0.263 82 P C 0.106 177.410 177.300 0.007 0.000 1.162 82 P CA 0.771 63.877 63.100 0.009 0.000 0.758 82 P CB 0.301 32.006 31.700 0.008 0.000 0.773 83 T N 1.613 116.172 114.554 0.007 0.000 2.652 83 T HA 0.216 4.422 4.350 -0.240 0.000 0.319 83 T C 1.731 176.433 174.700 0.004 0.000 1.029 83 T CA 0.369 62.472 62.100 0.006 0.000 0.990 83 T CB 0.293 69.164 68.868 0.006 0.000 1.098 83 T HN 0.556 nan 8.240 nan 0.000 0.520 84 G N -1.250 107.551 108.800 0.002 0.000 2.777 84 G HA2 -0.033 3.783 3.960 -0.240 0.000 0.211 84 G HA3 -0.033 3.783 3.960 -0.240 0.000 0.211 84 G C 1.485 176.386 174.900 0.002 0.000 1.149 84 G CA 0.064 45.164 45.100 0.001 0.000 0.785 84 G HN 0.702 nan 8.290 nan 0.000 0.536 85 C N -0.443 118.859 119.300 0.002 0.000 2.518 85 C HA 0.185 4.501 4.460 -0.240 0.000 0.283 85 C C 2.543 177.535 174.990 0.003 0.000 1.351 85 C CA 0.571 59.590 59.018 0.003 0.000 1.745 85 C CB 0.358 28.100 27.740 0.003 0.000 2.107 85 C HN 0.498 nan 8.230 nan 0.000 0.502 86 E N 1.252 121.455 120.200 0.004 0.000 2.160 86 E HA -0.118 4.088 4.350 -0.240 0.000 0.195 86 E C 1.862 178.464 176.600 0.004 0.000 0.991 86 E CA 1.242 57.645 56.400 0.004 0.000 0.810 86 E CB -0.315 29.388 29.700 0.005 0.000 0.742 86 E HN 0.581 nan 8.360 nan 0.000 0.466 87 L N -0.159 121.067 121.223 0.004 0.000 2.270 87 L HA 0.007 4.203 4.340 -0.240 0.000 0.210 87 L C 2.611 179.482 176.870 0.003 0.000 1.104 87 L CA 0.632 55.474 54.840 0.004 0.000 0.804 87 L CB -0.274 41.787 42.059 0.003 0.000 0.937 87 L HN 0.225 nan 8.230 nan 0.000 0.450 88 Q N 0.072 119.873 119.800 0.002 0.000 1.990 88 Q HA -0.182 4.014 4.340 -0.240 0.000 0.200 88 Q C 2.057 178.058 176.000 0.002 0.000 0.980 88 Q CA 2.172 57.976 55.803 0.002 0.000 0.832 88 Q CB 0.009 28.748 28.738 0.002 0.000 0.897 88 Q HN 0.313 nan 8.270 nan 0.000 0.427 89 T N 0.547 115.102 114.554 0.002 0.000 2.699 89 T HA -0.175 4.031 4.350 -0.240 0.000 0.268 89 T C 1.806 176.508 174.700 0.003 0.000 1.036 89 T CA 1.805 63.907 62.100 0.002 0.000 1.147 89 T CB -0.497 68.373 68.868 0.002 0.000 0.862 89 T HN 0.397 nan 8.240 nan 0.000 0.446 90 T N 1.988 116.544 114.554 0.003 0.000 2.652 90 T HA -0.006 4.200 4.350 -0.240 0.000 0.267 90 T C 1.928 176.631 174.700 0.004 0.000 1.039 90 T CA 1.034 63.136 62.100 0.004 0.000 1.153 90 T CB -0.427 68.443 68.868 0.004 0.000 0.863 90 T HN 0.245 nan 8.240 nan 0.000 0.428 91 L N 0.419 121.644 121.223 0.004 0.000 1.961 91 L HA -0.040 4.156 4.340 -0.240 0.000 0.210 91 L C 2.583 179.455 176.870 0.003 0.000 1.072 91 L CA 1.213 56.055 54.840 0.004 0.000 0.749 91 L CB -0.719 41.342 42.059 0.003 0.000 0.889 91 L HN 0.242 nan 8.230 nan 0.000 0.432 92 L N -0.181 121.044 121.223 0.003 0.000 2.171 92 L HA -0.325 3.871 4.340 -0.240 0.000 0.216 92 L C 2.653 179.524 176.870 0.002 0.000 1.084 92 L CA 1.612 56.454 54.840 0.002 0.000 0.771 92 L CB -0.524 41.537 42.059 0.002 0.000 0.890 92 L HN 0.334 nan 8.230 nan 0.000 0.437 93 K N -0.733 119.669 120.400 0.002 0.000 2.021 93 K HA -0.120 4.056 4.320 -0.240 0.000 0.205 93 K C 2.086 178.688 176.600 0.002 0.000 1.047 93 K CA 0.878 57.166 56.287 0.002 0.000 0.943 93 K CB -0.148 32.353 32.500 0.002 0.000 0.725 93 K HN 0.317 nan 8.250 nan 0.000 0.439 94 Q N 0.898 120.699 119.800 0.003 0.000 2.152 94 Q HA -0.247 3.949 4.340 -0.240 0.000 0.206 94 Q C 2.120 178.121 176.000 0.003 0.000 0.985 94 Q CA 1.575 57.380 55.803 0.003 0.000 0.863 94 Q CB -0.039 28.701 28.738 0.004 0.000 0.904 94 Q HN 0.364 nan 8.270 nan 0.000 0.422 95 E N 1.309 121.511 120.200 0.003 0.000 2.007 95 E HA -0.231 3.975 4.350 -0.240 0.000 0.194 95 E C 1.782 178.384 176.600 0.002 0.000 0.999 95 E CA 1.528 57.930 56.400 0.003 0.000 0.811 95 E CB 0.005 29.707 29.700 0.003 0.000 0.762 95 E HN 0.316 nan 8.360 nan 0.000 0.450 96 K N -0.557 119.845 120.400 0.002 0.000 2.515 96 K HA -0.022 4.154 4.320 -0.240 0.000 0.196 96 K C 1.578 178.178 176.600 0.001 0.000 1.038 96 K CA 1.455 57.743 56.287 0.002 0.000 0.967 96 K CB 0.147 32.648 32.500 0.001 0.000 0.780 96 K HN -0.024 nan 8.250 nan 0.000 0.483 97 T N 0.211 114.765 114.554 0.001 0.000 3.039 97 T HA 0.072 4.278 4.350 -0.240 0.000 0.250 97 T C 1.417 176.118 174.700 0.001 0.000 1.052 97 T CA 0.354 62.455 62.100 0.001 0.000 1.125 97 T CB 0.316 69.185 68.868 0.001 0.000 0.908 97 T HN 0.037 nan 8.240 nan 0.000 0.473 98 V N 1.348 121.262 119.914 0.001 0.000 3.649 98 V HA 0.134 4.110 4.120 -0.240 0.000 0.275 98 V C 2.186 178.281 176.094 0.002 0.000 1.281 98 V CA 0.536 62.837 62.300 0.002 0.000 1.143 98 V CB -0.216 31.608 31.823 0.002 0.000 0.892 98 V HN 0.224 nan 8.190 nan 0.000 0.441 99 K N 1.146 121.547 120.400 0.002 0.000 1.975 99 K HA -0.039 4.137 4.320 -0.240 0.000 0.210 99 K C -0.023 176.579 176.600 0.002 0.000 1.041 99 K CA 1.573 57.861 56.287 0.002 0.000 0.942 99 K CB -1.540 30.962 32.500 0.002 0.000 0.729 99 K HN 0.336 nan 8.250 nan 0.000 0.439 100 P HA -0.117 nan 4.420 nan 0.000 0.215 100 P C 1.672 178.972 177.300 0.001 0.000 1.153 100 P CA 0.915 64.016 63.100 0.002 0.000 0.853 100 P CB 0.028 31.728 31.700 0.001 0.000 0.788 101 V N -0.230 119.684 119.914 0.001 0.000 2.231 101 V HA -0.280 3.696 4.120 -0.240 0.000 0.248 101 V C 2.456 178.551 176.094 0.001 0.000 1.054 101 V CA 1.956 64.255 62.300 -0.000 0.000 1.015 101 V CB -1.390 30.433 31.823 -0.001 0.000 0.638 101 V HN 0.072 nan 8.190 nan 0.000 0.444 102 L N -0.740 120.484 121.223 0.002 0.000 2.083 102 L HA -0.169 4.027 4.340 -0.240 0.000 0.209 102 L C 2.676 179.550 176.870 0.006 0.000 1.083 102 L CA 1.618 56.461 54.840 0.004 0.000 0.752 102 L CB -0.665 41.397 42.059 0.005 0.000 0.899 102 L HN 0.238 nan 8.230 nan 0.000 0.433 103 R N -0.185 120.318 120.500 0.005 0.000 2.189 103 R HA -0.157 4.039 4.340 -0.240 0.000 0.223 103 R C 1.621 177.925 176.300 0.007 0.000 1.092 103 R CA 1.458 57.562 56.100 0.006 0.000 0.989 103 R CB -0.188 30.115 30.300 0.005 0.000 0.876 103 R HN 0.425 nan 8.270 nan 0.000 0.457 104 D N -0.185 120.218 120.400 0.005 0.000 2.338 104 D HA -0.073 4.423 4.640 -0.240 0.000 0.224 104 D C 1.654 177.957 176.300 0.006 0.000 0.967 104 D CA 0.083 54.086 54.000 0.005 0.000 0.896 104 D CB 0.214 41.015 40.800 0.002 0.000 1.028 104 D HN -0.027 nan 8.370 nan 0.000 0.493 105 L N 1.018 122.244 121.223 0.005 0.000 2.131 105 L HA -0.018 4.178 4.340 -0.240 0.000 0.210 105 L C 1.991 178.869 176.870 0.014 0.000 1.092 105 L CA 1.623 56.466 54.840 0.005 0.000 0.759 105 L CB -0.556 41.504 42.059 0.001 0.000 0.903 105 L HN -0.025 nan 8.230 nan 0.000 0.435 106 K N -0.546 119.863 120.400 0.015 0.000 1.984 106 K HA -0.234 3.941 4.320 -0.240 0.000 0.209 106 K C 1.937 178.553 176.600 0.026 0.000 1.046 106 K CA 1.811 58.110 56.287 0.020 0.000 0.934 106 K CB -0.345 32.164 32.500 0.015 0.000 0.717 106 K HN 0.388 nan 8.250 nan 0.000 0.438 107 D N 0.264 120.677 120.400 0.022 0.000 2.123 107 D HA -0.211 4.285 4.640 -0.240 0.000 0.196 107 D C 2.128 178.449 176.300 0.035 0.000 0.992 107 D CA 1.349 55.363 54.000 0.025 0.000 0.833 107 D CB 0.032 40.843 40.800 0.018 0.000 0.954 107 D HN 0.201 nan 8.370 nan 0.000 0.455 108 R N -0.254 120.265 120.500 0.031 0.000 2.070 108 R HA -0.111 4.084 4.340 -0.240 0.000 0.232 108 R C 2.252 178.596 176.300 0.073 0.000 1.138 108 R CA 1.639 57.761 56.100 0.037 0.000 0.936 108 R CB -0.507 29.800 30.300 0.012 0.000 0.839 108 R HN 0.134 nan 8.270 nan 0.000 0.429 109 V N 1.228 121.183 119.914 0.069 0.000 2.490 109 V HA -0.215 3.761 4.120 -0.240 0.000 0.250 109 V C 2.445 178.615 176.094 0.127 0.000 1.061 109 V CA 1.757 64.126 62.300 0.115 0.000 1.064 109 V CB -0.623 31.246 31.823 0.078 0.000 0.670 109 V HN 0.570 nan 8.190 nan 0.000 0.461 110 A N 0.034 122.900 122.820 0.077 0.000 1.845 110 A HA -0.264 3.912 4.320 -0.240 0.000 0.215 110 A C 2.279 179.897 177.584 0.056 0.000 1.195 110 A CA 2.158 54.227 52.037 0.053 0.000 0.616 110 A CB -0.528 18.493 19.000 0.035 0.000 0.832 110 A HN 0.507 nan 8.150 nan 0.000 0.443 111 K N -1.451 118.990 120.400 0.068 0.000 2.020 111 K HA -0.203 3.973 4.320 -0.240 0.000 0.212 111 K C 1.828 178.482 176.600 0.090 0.000 1.050 111 K CA 1.906 58.233 56.287 0.066 0.000 0.929 111 K CB -0.468 32.074 32.500 0.070 0.000 0.714 111 K HN 0.522 nan 8.250 nan 0.000 0.443 112 F N 1.195 121.143 119.950 -0.004 0.000 2.202 112 F HA -0.267 4.116 4.527 -0.240 0.000 0.301 112 F C 2.528 178.326 175.800 -0.004 0.000 1.082 112 F CA 1.470 59.467 58.000 -0.005 0.000 1.313 112 F CB -0.088 38.907 39.000 -0.007 0.000 1.024 112 F HN -0.024 nan 8.300 nan 0.000 0.495 113 S N -0.481 115.152 115.700 -0.111 0.000 2.395 113 S HA -0.192 4.134 4.470 -0.240 0.000 0.225 113 S C 2.027 176.523 174.600 -0.173 0.000 1.027 113 S CA 1.319 59.397 58.200 -0.202 0.000 0.965 113 S CB -0.642 62.526 63.200 -0.055 0.000 0.812 113 S HN 0.562 nan 8.310 nan 0.000 0.482 114 D N 0.291 120.638 120.400 -0.090 0.000 2.084 114 D HA -0.117 4.379 4.640 -0.240 0.000 0.194 114 D C 2.027 178.279 176.300 -0.081 0.000 0.990 114 D CA 1.689 55.654 54.000 -0.059 0.000 0.826 114 D CB -0.481 40.305 40.800 -0.022 0.000 0.971 114 D HN 0.452 nan 8.370 nan 0.000 0.453 115 T N -0.746 113.749 114.554 -0.098 0.000 2.746 115 T HA -0.154 4.052 4.350 -0.240 0.000 0.267 115 T C 2.076 176.682 174.700 -0.158 0.000 1.039 115 T CA 2.212 64.254 62.100 -0.096 0.000 1.142 115 T CB -0.382 68.457 68.868 -0.050 0.000 0.866 115 T HN 0.070 nan 8.240 nan 0.000 0.444 116 S N -0.351 115.154 115.700 -0.326 0.000 2.355 116 S HA -0.108 4.218 4.470 -0.240 0.000 0.222 116 S C 2.235 176.741 174.600 -0.157 0.000 1.031 116 S CA 2.201 60.181 58.200 -0.367 0.000 0.993 116 S CB -0.973 61.766 63.200 -0.768 0.000 0.859 116 S HN 0.660 nan 8.310 nan 0.000 0.453 117 T N 1.271 115.750 114.554 -0.126 0.000 2.788 117 T HA -0.061 4.145 4.350 -0.240 0.000 0.268 117 T C 1.891 176.637 174.700 0.077 0.000 1.044 117 T CA 1.838 63.938 62.100 0.000 0.000 1.139 117 T CB -0.821 68.038 68.868 -0.014 0.000 0.867 117 T HN 0.499 nan 8.240 nan 0.000 0.454 118 T N 2.391 116.957 114.554 0.020 0.000 2.668 118 T HA -0.001 4.204 4.350 -0.240 0.000 0.262 118 T C 1.944 176.682 174.700 0.064 0.000 1.045 118 T CA 0.865 62.985 62.100 0.034 0.000 1.152 118 T CB -0.346 68.521 68.868 -0.002 0.000 0.864 118 T HN 0.153 nan 8.240 nan 0.000 0.419 119 M N 0.355 119.971 119.600 0.026 0.000 2.337 119 M HA -0.136 4.200 4.480 -0.240 0.000 0.261 119 M C 1.925 178.322 176.300 0.161 0.000 1.067 119 M CA 1.533 56.854 55.300 0.035 0.000 1.074 119 M CB -0.590 31.998 32.600 -0.021 0.000 1.395 119 M HN 0.391 nan 8.290 nan 0.000 0.431 120 Y N 0.853 121.161 120.300 0.015 0.000 2.269 120 Y HA -0.127 4.279 4.550 -0.240 0.000 0.294 120 Y C 2.150 178.079 175.900 0.049 0.000 1.120 120 Y CA 1.610 59.725 58.100 0.025 0.000 1.159 120 Y CB -0.452 38.001 38.460 -0.013 0.000 1.024 120 Y HN 0.345 nan 8.280 nan 0.000 0.532 121 Q N -1.107 118.663 119.800 -0.050 0.000 2.050 121 Q HA -0.252 3.944 4.340 -0.240 0.000 0.202 121 Q C 2.038 177.988 176.000 -0.083 0.000 0.980 121 Q CA 2.077 57.788 55.803 -0.154 0.000 0.840 121 Q CB -0.710 28.010 28.738 -0.030 0.000 0.898 121 Q HN 0.656 nan 8.270 nan 0.000 0.424 122 Y N 1.316 121.560 120.300 -0.093 0.000 2.049 122 Y HA -0.283 4.123 4.550 -0.240 0.000 0.277 122 Y C 2.163 178.018 175.900 -0.075 0.000 1.143 122 Y CA 1.557 59.618 58.100 -0.066 0.000 1.115 122 Y CB -0.567 37.873 38.460 -0.032 0.000 0.975 122 Y HN -0.166 nan 8.280 nan 0.000 0.487 123 V N 1.815 121.866 119.914 0.227 0.000 2.453 123 V HA -0.345 3.631 4.120 -0.240 0.000 0.252 123 V C 2.413 178.449 176.094 -0.097 0.000 1.068 123 V CA 2.273 64.624 62.300 0.086 0.000 1.070 123 V CB -0.920 31.006 31.823 0.172 0.000 0.664 123 V HN 0.652 nan 8.190 nan 0.000 0.461 124 N N -0.372 118.214 118.700 -0.190 0.000 2.376 124 N HA -0.129 4.467 4.740 -0.240 0.000 0.177 124 N C 1.932 177.322 175.510 -0.200 0.000 1.024 124 N CA 1.003 53.910 53.050 -0.238 0.000 0.893 124 N CB -0.020 38.201 38.487 -0.443 0.000 0.980 124 N HN 0.417 nan 8.380 nan 0.000 0.439 125 M N 1.191 120.660 119.600 -0.218 0.000 2.099 125 M HA -0.096 4.240 4.480 -0.240 0.000 0.262 125 M C 1.795 177.971 176.300 -0.207 0.000 1.067 125 M CA 1.010 56.190 55.300 -0.200 0.000 1.124 125 M CB -0.728 31.744 32.600 -0.214 0.000 1.353 125 M HN 0.118 nan 8.290 nan 0.000 0.410 126 I N 0.749 121.152 120.570 -0.279 0.000 2.090 126 I HA -0.345 3.681 4.170 -0.240 0.000 0.236 126 I C 2.456 178.489 176.117 -0.140 0.000 1.064 126 I CA 2.022 63.181 61.300 -0.235 0.000 1.324 126 I CB -0.863 36.961 38.000 -0.292 0.000 1.044 126 I HN 0.417 nan 8.210 nan 0.000 0.399 127 D N 1.096 121.428 120.400 -0.114 0.000 2.157 127 D HA -0.320 4.176 4.640 -0.240 0.000 0.191 127 D C 1.787 178.045 176.300 -0.070 0.000 1.004 127 D CA 2.313 56.271 54.000 -0.071 0.000 0.854 127 D CB -0.293 40.475 40.800 -0.054 0.000 0.936 127 D HN 0.262 nan 8.370 nan 0.000 0.446 128 N N 0.573 119.221 118.700 -0.087 0.000 2.166 128 N HA -0.161 4.435 4.740 -0.240 0.000 0.186 128 N C 1.769 177.238 175.510 -0.068 0.000 1.019 128 N CA 1.304 54.309 53.050 -0.075 0.000 0.856 128 N CB -0.135 38.300 38.487 -0.086 0.000 0.993 128 N HN 0.220 nan 8.380 nan 0.000 0.426 129 K N 0.085 120.436 120.400 -0.082 0.000 2.021 129 K HA 0.012 4.187 4.320 -0.240 0.000 0.205 129 K C 2.003 178.569 176.600 -0.057 0.000 1.047 129 K CA 0.656 56.900 56.287 -0.071 0.000 0.943 129 K CB -0.198 32.250 32.500 -0.087 0.000 0.725 129 K HN 0.165 nan 8.250 nan 0.000 0.439 130 L N 1.090 122.279 121.223 -0.058 0.000 2.051 130 L HA -0.236 3.959 4.340 -0.240 0.000 0.214 130 L C 2.353 179.203 176.870 -0.033 0.000 1.076 130 L CA 1.201 56.015 54.840 -0.042 0.000 0.758 130 L CB -0.447 41.589 42.059 -0.038 0.000 0.890 130 L HN 0.080 nan 8.230 nan 0.000 0.433 131 V N 0.396 120.289 119.914 -0.034 0.000 2.594 131 V HA -0.274 3.702 4.120 -0.240 0.000 0.253 131 V C 2.503 178.582 176.094 -0.026 0.000 1.069 131 V CA 2.113 64.397 62.300 -0.027 0.000 1.082 131 V CB -0.746 31.061 31.823 -0.026 0.000 0.680 131 V HN 0.608 nan 8.190 nan 0.000 0.469 132 K N -0.025 120.356 120.400 -0.031 0.000 2.044 132 K HA -0.107 4.069 4.320 -0.240 0.000 0.204 132 K C 2.059 178.643 176.600 -0.026 0.000 1.049 132 K CA 1.767 58.037 56.287 -0.029 0.000 0.945 132 K CB -0.817 31.663 32.500 -0.033 0.000 0.724 132 K HN 0.322 nan 8.250 nan 0.000 0.440 133 T N 1.238 115.775 114.554 -0.028 0.000 2.720 133 T HA -0.188 4.018 4.350 -0.240 0.000 0.268 133 T C 1.846 176.534 174.700 -0.020 0.000 1.037 133 T CA 1.900 63.985 62.100 -0.025 0.000 1.144 133 T CB -0.232 68.619 68.868 -0.028 0.000 0.864 133 T HN 0.354 nan 8.240 nan 0.000 0.444 134 Q N 1.144 120.933 119.800 -0.019 0.000 2.291 134 Q HA 0.026 4.222 4.340 -0.240 0.000 0.205 134 Q C 2.041 178.034 176.000 -0.013 0.000 0.970 134 Q CA 1.393 57.187 55.803 -0.015 0.000 0.876 134 Q CB -0.110 28.620 28.738 -0.014 0.000 0.935 134 Q HN 0.490 nan 8.270 nan 0.000 0.455 135 K N -0.736 119.655 120.400 -0.015 0.000 2.242 135 K HA -0.071 4.105 4.320 -0.240 0.000 0.200 135 K C 1.953 178.545 176.600 -0.013 0.000 1.050 135 K CA 0.740 57.020 56.287 -0.013 0.000 0.981 135 K CB 0.052 32.544 32.500 -0.014 0.000 0.795 135 K HN 0.263 nan 8.250 nan 0.000 0.477 136 Q N 0.346 120.136 119.800 -0.015 0.000 2.230 136 Q HA -0.062 4.134 4.340 -0.240 0.000 0.202 136 Q C 1.997 177.989 176.000 -0.014 0.000 0.963 136 Q CA 0.763 56.557 55.803 -0.016 0.000 0.866 136 Q CB 0.225 28.952 28.738 -0.019 0.000 0.931 136 Q HN 0.122 nan 8.270 nan 0.000 0.452 137 R N 0.642 121.134 120.500 -0.013 0.000 2.083 137 R HA -0.120 4.075 4.340 -0.240 0.000 0.237 137 R C 1.993 178.289 176.300 -0.007 0.000 1.137 137 R CA 1.583 57.677 56.100 -0.010 0.000 0.951 137 R CB -0.201 30.094 30.300 -0.009 0.000 0.851 137 R HN 0.297 nan 8.270 nan 0.000 0.434 138 K N 0.219 120.616 120.400 -0.006 0.000 2.097 138 K HA -0.136 4.040 4.320 -0.240 0.000 0.206 138 K C 1.692 178.290 176.600 -0.003 0.000 1.049 138 K CA 1.618 57.903 56.287 -0.003 0.000 0.933 138 K CB -0.120 32.378 32.500 -0.003 0.000 0.717 138 K HN 0.130 nan 8.250 nan 0.000 0.442 139 D N 0.606 121.002 120.400 -0.006 0.000 2.117 139 D HA -0.129 4.366 4.640 -0.240 0.000 0.197 139 D C 1.654 177.950 176.300 -0.006 0.000 0.987 139 D CA 1.042 55.038 54.000 -0.007 0.000 0.829 139 D CB -0.069 40.725 40.800 -0.011 0.000 0.961 139 D HN 0.141 nan 8.370 nan 0.000 0.460 140 N N 0.458 119.153 118.700 -0.008 0.000 2.171 140 N HA -0.101 4.495 4.740 -0.240 0.000 0.184 140 N C 1.052 176.563 175.510 0.001 0.000 1.021 140 N CA 0.817 53.861 53.050 -0.009 0.000 0.854 140 N CB -0.259 38.219 38.487 -0.016 0.000 0.994 140 N HN 0.155 nan 8.380 nan 0.000 0.426 141 D N 0.673 121.075 120.400 0.003 0.000 2.311 141 D HA -0.032 4.464 4.640 -0.240 0.000 0.212 141 D C 1.612 177.922 176.300 0.016 0.000 0.972 141 D CA 0.581 54.587 54.000 0.010 0.000 0.887 141 D CB 0.033 40.837 40.800 0.007 0.000 0.915 141 D HN 0.358 nan 8.370 nan 0.000 0.497 142 I N -0.808 119.771 120.570 0.014 0.000 3.854 142 I HA 0.025 4.050 4.170 -0.240 0.000 0.312 142 I C 1.525 177.658 176.117 0.027 0.000 1.273 142 I CA -0.042 61.269 61.300 0.018 0.000 1.298 142 I CB 0.494 38.501 38.000 0.012 0.000 1.071 142 I HN -0.067 nan 8.210 nan 0.000 0.428 143 I N 0.870 121.454 120.570 0.023 0.000 2.500 143 I HA -0.144 3.882 4.170 -0.240 0.000 0.252 143 I C 2.104 178.263 176.117 0.069 0.000 1.142 143 I CA 1.538 62.855 61.300 0.030 0.000 1.451 143 I CB 0.010 38.011 38.000 0.001 0.000 1.093 143 I HN 0.041 nan 8.210 nan 0.000 0.430 144 L N -0.996 120.267 121.223 0.067 0.000 1.982 144 L HA -0.131 4.065 4.340 -0.240 0.000 0.206 144 L C 2.463 179.414 176.870 0.135 0.000 1.078 144 L CA 1.290 56.206 54.840 0.126 0.000 0.749 144 L CB -1.206 40.902 42.059 0.082 0.000 0.894 144 L HN 0.014 nan 8.230 nan 0.000 0.436 145 S N -0.429 115.315 115.700 0.074 0.000 2.434 145 S HA -0.308 4.018 4.470 -0.240 0.000 0.243 145 S C 1.755 176.381 174.600 0.043 0.000 1.045 145 S CA 1.910 60.139 58.200 0.048 0.000 1.019 145 S CB -0.375 62.843 63.200 0.031 0.000 0.811 145 S HN 0.413 nan 8.310 nan 0.000 0.485 146 E N -0.189 120.048 120.200 0.062 0.000 2.008 146 E HA -0.158 4.048 4.350 -0.240 0.000 0.191 146 E C 1.971 178.610 176.600 0.065 0.000 0.986 146 E CA 0.927 57.359 56.400 0.055 0.000 0.807 146 E CB -0.318 29.417 29.700 0.059 0.000 0.766 146 E HN 0.598 nan 8.360 nan 0.000 0.450 147 Y N 1.850 122.142 120.300 -0.014 0.000 2.053 147 Y HA -0.344 4.061 4.550 -0.240 0.000 0.277 147 Y C 2.131 178.021 175.900 -0.017 0.000 1.159 147 Y CA 2.515 60.602 58.100 -0.022 0.000 1.125 147 Y CB -0.925 37.520 38.460 -0.026 0.000 0.969 147 Y HN 0.145 nan 8.280 nan 0.000 0.492 148 N N -0.637 117.953 118.700 -0.184 0.000 2.021 148 N HA -0.244 4.352 4.740 -0.240 0.000 0.198 148 N C 1.803 177.184 175.510 -0.216 0.000 1.041 148 N CA 2.864 55.753 53.050 -0.268 0.000 0.862 148 N CB -0.712 37.760 38.487 -0.025 0.000 1.048 148 N HN 0.513 nan 8.380 nan 0.000 0.427 149 T N 0.611 115.106 114.554 -0.098 0.000 2.536 149 T HA -0.262 3.944 4.350 -0.240 0.000 0.263 149 T C 1.543 176.196 174.700 -0.078 0.000 1.115 149 T CA 1.795 63.860 62.100 -0.058 0.000 1.180 149 T CB -0.674 68.180 68.868 -0.023 0.000 0.864 149 T HN 0.475 nan 8.240 nan 0.000 0.419 150 E N 1.331 121.471 120.200 -0.099 0.000 2.333 150 E HA -0.184 4.022 4.350 -0.240 0.000 0.198 150 E C 1.975 178.491 176.600 -0.140 0.000 1.007 150 E CA 1.197 57.543 56.400 -0.089 0.000 0.845 150 E CB -0.223 29.434 29.700 -0.071 0.000 0.766 150 E HN 0.649 nan 8.360 nan 0.000 0.507 151 M N -0.852 118.582 119.600 -0.277 0.000 2.476 151 M HA 0.166 4.502 4.480 -0.240 0.000 0.262 151 M C 1.516 177.801 176.300 -0.026 0.000 1.111 151 M CA 1.168 56.307 55.300 -0.269 0.000 1.127 151 M CB 0.112 32.366 32.600 -0.577 0.000 1.376 151 M HN -0.114 nan 8.290 nan 0.000 0.465 152 E N 1.171 121.361 120.200 -0.016 0.000 2.076 152 E HA -0.005 4.200 4.350 -0.240 0.000 0.190 152 E C 2.114 178.795 176.600 0.135 0.000 0.979 152 E CA 1.255 57.713 56.400 0.097 0.000 0.807 152 E CB -0.282 29.453 29.700 0.057 0.000 0.761 152 E HN 0.599 nan 8.360 nan 0.000 0.454 153 L N 0.345 121.618 121.223 0.084 0.000 2.079 153 L HA -0.229 3.967 4.340 -0.240 0.000 0.210 153 L C 2.522 179.475 176.870 0.138 0.000 1.081 153 L CA 1.291 56.182 54.840 0.086 0.000 0.752 153 L CB -0.709 41.386 42.059 0.060 0.000 0.896 153 L HN 0.171 nan 8.230 nan 0.000 0.433 154 H N -0.761 118.335 119.070 0.042 0.000 2.299 154 H HA -0.226 4.186 4.556 -0.240 0.000 0.302 154 H C 2.108 177.537 175.328 0.169 0.000 1.078 154 H CA 2.000 58.083 56.048 0.058 0.000 1.323 154 H CB -0.222 29.548 29.762 0.014 0.000 1.381 154 H HN 0.248 nan 8.280 nan 0.000 0.498 155 Y N 1.173 121.559 120.300 0.144 0.000 2.207 155 Y HA -0.199 4.207 4.550 -0.240 0.000 0.287 155 Y C 1.832 177.773 175.900 0.068 0.000 1.156 155 Y CA 1.521 59.676 58.100 0.092 0.000 1.182 155 Y CB -0.436 38.060 38.460 0.060 0.000 0.979 155 Y HN 0.250 nan 8.280 nan 0.000 0.521 156 N N -0.661 117.999 118.700 -0.066 0.000 2.381 156 N HA -0.206 4.390 4.740 -0.240 0.000 0.182 156 N C 1.709 177.144 175.510 -0.125 0.000 1.025 156 N CA 1.277 54.219 53.050 -0.180 0.000 0.888 156 N CB -0.785 37.666 38.487 -0.060 0.000 0.965 156 N HN 0.617 nan 8.380 nan 0.000 0.438 157 Y N 1.683 121.891 120.300 -0.154 0.000 2.097 157 Y HA -0.137 4.268 4.550 -0.240 0.000 0.282 157 Y C 2.162 177.965 175.900 -0.161 0.000 1.152 157 Y CA 1.487 59.500 58.100 -0.146 0.000 1.136 157 Y CB -0.498 37.856 38.460 -0.176 0.000 0.975 157 Y HN -0.081 nan 8.280 nan 0.000 0.498 158 I N 0.498 120.990 120.570 -0.130 0.000 2.113 158 I HA -0.328 3.698 4.170 -0.240 0.000 0.238 158 I C 2.601 178.533 176.117 -0.308 0.000 1.070 158 I CA 1.983 63.148 61.300 -0.224 0.000 1.332 158 I CB -0.551 37.455 38.000 0.010 0.000 1.044 158 I HN 0.213 nan 8.210 nan 0.000 0.402 159 K N 0.804 120.959 120.400 -0.409 0.000 2.020 159 K HA -0.299 3.877 4.320 -0.240 0.000 0.212 159 K C 1.855 178.299 176.600 -0.260 0.000 1.050 159 K CA 2.368 58.423 56.287 -0.388 0.000 0.929 159 K CB -0.191 31.970 32.500 -0.565 0.000 0.714 159 K HN 0.191 nan 8.250 nan 0.000 0.443 160 D N 0.345 120.594 120.400 -0.253 0.000 2.120 160 D HA -0.193 4.303 4.640 -0.240 0.000 0.191 160 D C 1.648 177.823 176.300 -0.210 0.000 0.994 160 D CA 1.500 55.380 54.000 -0.198 0.000 0.838 160 D CB -0.386 40.307 40.800 -0.178 0.000 0.976 160 D HN 0.187 nan 8.370 nan 0.000 0.447 161 N N -0.126 118.396 118.700 -0.297 0.000 2.137 161 N HA -0.153 4.443 4.740 -0.240 0.000 0.190 161 N C 2.042 177.435 175.510 -0.195 0.000 1.017 161 N CA 0.632 53.513 53.050 -0.281 0.000 0.859 161 N CB -0.339 37.886 38.487 -0.436 0.000 1.002 161 N HN 0.342 nan 8.380 nan 0.000 0.428 162 L N 0.543 121.654 121.223 -0.186 0.000 2.109 162 L HA -0.098 4.097 4.340 -0.240 0.000 0.207 162 L C 1.162 177.974 176.870 -0.096 0.000 1.086 162 L CA 1.001 55.768 54.840 -0.123 0.000 0.760 162 L CB -0.165 41.832 42.059 -0.103 0.000 0.910 162 L HN 0.007 nan 8.230 nan 0.000 0.437 163 D N -0.979 119.358 120.400 -0.105 0.000 2.354 163 D HA -0.003 4.492 4.640 -0.240 0.000 0.209 163 D C 1.088 177.344 176.300 -0.073 0.000 1.015 163 D CA 0.439 54.392 54.000 -0.079 0.000 0.867 163 D CB 0.341 41.094 40.800 -0.078 0.000 0.933 163 D HN 0.400 nan 8.370 nan 0.000 0.520 164 N N -0.332 118.317 118.700 -0.085 0.000 3.225 164 N HA -0.018 4.578 4.740 -0.240 0.000 0.250 164 N C 1.272 176.738 175.510 -0.072 0.000 0.980 164 N CA -0.154 52.853 53.050 -0.072 0.000 1.117 164 N CB -0.240 38.205 38.487 -0.071 0.000 1.488 164 N HN -0.109 nan 8.380 nan 0.000 0.833 165 N N 2.147 120.793 118.700 -0.089 0.000 2.061 165 N HA -0.079 4.517 4.740 -0.240 0.000 0.193 165 N C 1.892 177.358 175.510 -0.075 0.000 1.030 165 N CA 1.051 54.051 53.050 -0.084 0.000 0.856 165 N CB -0.272 38.151 38.487 -0.107 0.000 1.023 165 N HN 0.312 nan 8.380 nan 0.000 0.424 166 I N 1.110 121.629 120.570 -0.085 0.000 2.162 166 I HA -0.141 3.885 4.170 -0.240 0.000 0.238 166 I C -0.679 175.407 176.117 -0.052 0.000 1.076 166 I CA 0.933 62.192 61.300 -0.068 0.000 1.353 166 I CB -1.300 36.655 38.000 -0.074 0.000 1.063 166 I HN 0.054 nan 8.210 nan 0.000 0.408 167 P HA -0.237 nan 4.420 nan 0.000 0.215 167 P C 1.904 179.182 177.300 -0.036 0.000 1.163 167 P CA 1.946 65.021 63.100 -0.040 0.000 0.894 167 P CB -0.031 31.645 31.700 -0.041 0.000 0.791 168 S N -1.242 114.435 115.700 -0.039 0.000 2.354 168 S HA -0.218 4.107 4.470 -0.240 0.000 0.219 168 S C 2.314 176.895 174.600 -0.031 0.000 1.035 168 S CA 2.126 60.306 58.200 -0.034 0.000 1.037 168 S CB -1.391 61.787 63.200 -0.037 0.000 0.956 168 S HN 0.044 nan 8.310 nan 0.000 0.428 169 S N 0.517 116.196 115.700 -0.034 0.000 2.402 169 S HA -0.042 4.284 4.470 -0.240 0.000 0.233 169 S C 1.800 176.384 174.600 -0.027 0.000 1.030 169 S CA 1.486 59.668 58.200 -0.030 0.000 1.003 169 S CB -0.615 62.565 63.200 -0.034 0.000 0.813 169 S HN 0.544 nan 8.310 nan 0.000 0.477 170 L N 0.209 121.416 121.223 -0.028 0.000 2.027 170 L HA -0.050 4.146 4.340 -0.240 0.000 0.206 170 L C 2.785 179.641 176.870 -0.022 0.000 1.074 170 L CA 1.312 56.136 54.840 -0.025 0.000 0.745 170 L CB -0.478 41.565 42.059 -0.026 0.000 0.898 170 L HN 0.216 nan 8.230 nan 0.000 0.433 171 R N -0.464 120.023 120.500 -0.022 0.000 2.103 171 R HA -0.156 4.040 4.340 -0.240 0.000 0.242 171 R C 2.209 178.498 176.300 -0.017 0.000 1.142 171 R CA 1.357 57.446 56.100 -0.019 0.000 0.960 171 R CB -0.526 29.763 30.300 -0.019 0.000 0.858 171 R HN 0.164 nan 8.270 nan 0.000 0.439 172 V N 0.941 120.844 119.914 -0.018 0.000 2.427 172 V HA -0.186 3.789 4.120 -0.240 0.000 0.248 172 V C 2.158 178.243 176.094 -0.015 0.000 1.051 172 V CA 1.499 63.789 62.300 -0.016 0.000 1.048 172 V CB -0.338 31.475 31.823 -0.017 0.000 0.666 172 V HN 0.305 nan 8.190 nan 0.000 0.456 173 L N -0.349 120.864 121.223 -0.017 0.000 2.109 173 L HA -0.121 4.075 4.340 -0.240 0.000 0.207 173 L C 2.707 179.566 176.870 -0.017 0.000 1.086 173 L CA 1.550 56.380 54.840 -0.017 0.000 0.760 173 L CB -0.538 41.509 42.059 -0.019 0.000 0.910 173 L HN 0.287 nan 8.230 nan 0.000 0.437 174 R N 0.558 121.047 120.500 -0.018 0.000 2.073 174 R HA -0.183 4.013 4.340 -0.240 0.000 0.234 174 R C 2.336 178.628 176.300 -0.012 0.000 1.134 174 R CA 1.538 57.627 56.100 -0.018 0.000 0.952 174 R CB -0.242 30.047 30.300 -0.018 0.000 0.850 174 R HN 0.296 nan 8.270 nan 0.000 0.433 175 A N 0.416 123.231 122.820 -0.010 0.000 1.851 175 A HA -0.136 4.040 4.320 -0.240 0.000 0.216 175 A C 2.307 179.890 177.584 -0.002 0.000 1.195 175 A CA 1.844 53.878 52.037 -0.005 0.000 0.622 175 A CB -0.856 18.140 19.000 -0.006 0.000 0.831 175 A HN 0.236 nan 8.150 nan 0.000 0.444 176 V N 0.182 120.092 119.914 -0.005 0.000 2.392 176 V HA -0.284 3.691 4.120 -0.240 0.000 0.249 176 V C 2.403 178.497 176.094 0.000 0.000 1.059 176 V CA 2.081 64.379 62.300 -0.004 0.000 1.051 176 V CB -0.685 31.133 31.823 -0.008 0.000 0.658 176 V HN 0.558 nan 8.190 nan 0.000 0.455 177 I N -0.510 120.057 120.570 -0.006 0.000 2.286 177 I HA -0.186 3.840 4.170 -0.240 0.000 0.245 177 I C 2.344 178.468 176.117 0.010 0.000 1.104 177 I CA 1.430 62.725 61.300 -0.009 0.000 1.397 177 I CB -0.430 37.551 38.000 -0.031 0.000 1.072 177 I HN 0.313 nan 8.210 nan 0.000 0.417 178 D N 0.502 120.911 120.400 0.015 0.000 2.117 178 D HA -0.136 4.360 4.640 -0.240 0.000 0.197 178 D C 2.339 178.681 176.300 0.071 0.000 0.987 178 D CA 1.325 55.355 54.000 0.049 0.000 0.829 178 D CB 0.134 40.953 40.800 0.030 0.000 0.961 178 D HN 0.202 nan 8.370 nan 0.000 0.460 179 S N 0.554 116.277 115.700 0.038 0.000 2.343 179 S HA -0.104 4.222 4.470 -0.240 0.000 0.219 179 S C 2.255 176.878 174.600 0.038 0.000 1.033 179 S CA 0.479 58.696 58.200 0.028 0.000 1.014 179 S CB -0.386 62.820 63.200 0.010 0.000 0.915 179 S HN 0.242 nan 8.310 nan 0.000 0.435 180 L N 0.865 122.111 121.223 0.038 0.000 2.034 180 L HA -0.290 3.906 4.340 -0.240 0.000 0.217 180 L C 2.501 179.422 176.870 0.086 0.000 1.077 180 L CA 1.946 56.811 54.840 0.042 0.000 0.769 180 L CB -0.753 41.325 42.059 0.031 0.000 0.890 180 L HN 0.535 nan 8.230 nan 0.000 0.435 181 H N 0.320 119.379 119.070 -0.018 0.000 2.265 181 H HA -0.235 4.177 4.556 -0.240 0.000 0.295 181 H C 2.398 177.714 175.328 -0.019 0.000 1.084 181 H CA 2.002 58.039 56.048 -0.018 0.000 1.261 181 H CB 0.180 29.932 29.762 -0.016 0.000 1.360 181 H HN 0.256 nan 8.280 nan 0.000 0.487 182 K N 0.480 120.880 120.400 -0.001 0.000 2.034 182 K HA -0.205 3.971 4.320 -0.240 0.000 0.214 182 K C 2.345 178.899 176.600 -0.076 0.000 1.051 182 K CA 1.969 58.207 56.287 -0.082 0.000 0.931 182 K CB -0.102 32.379 32.500 -0.032 0.000 0.715 182 K HN 0.380 nan 8.250 nan 0.000 0.446 183 K N 0.595 120.974 120.400 -0.035 0.000 2.032 183 K HA -0.144 4.032 4.320 -0.240 0.000 0.209 183 K C 2.183 178.756 176.600 -0.045 0.000 1.048 183 K CA 1.512 57.778 56.287 -0.036 0.000 0.927 183 K CB -0.290 32.198 32.500 -0.020 0.000 0.712 183 K HN 0.171 nan 8.250 nan 0.000 0.441 184 I N 1.323 121.872 120.570 -0.034 0.000 2.264 184 I HA -0.309 3.717 4.170 -0.240 0.000 0.248 184 I C 2.521 178.595 176.117 -0.072 0.000 1.111 184 I CA 1.383 62.664 61.300 -0.033 0.000 1.382 184 I CB -0.257 37.753 38.000 0.016 0.000 1.060 184 I HN 0.267 nan 8.210 nan 0.000 0.418 185 Q N 0.481 120.202 119.800 -0.132 0.000 2.083 185 Q HA -0.224 3.972 4.340 -0.240 0.000 0.198 185 Q C 2.247 178.184 176.000 -0.104 0.000 0.969 185 Q CA 1.307 57.020 55.803 -0.150 0.000 0.838 185 Q CB -0.025 28.570 28.738 -0.239 0.000 0.900 185 Q HN 0.354 nan 8.270 nan 0.000 0.436 186 K N 0.323 120.668 120.400 -0.092 0.000 2.009 186 K HA -0.197 3.979 4.320 -0.240 0.000 0.210 186 K C 1.941 178.499 176.600 -0.070 0.000 1.049 186 K CA 0.993 57.236 56.287 -0.075 0.000 0.929 186 K CB -0.042 32.420 32.500 -0.063 0.000 0.714 186 K HN 0.075 nan 8.250 nan 0.000 0.440 187 L N 1.837 123.022 121.223 -0.063 0.000 2.042 187 L HA -0.178 4.018 4.340 -0.240 0.000 0.210 187 L C 2.186 179.019 176.870 -0.062 0.000 1.076 187 L CA 1.770 56.575 54.840 -0.058 0.000 0.749 187 L CB -0.961 41.070 42.059 -0.047 0.000 0.893 187 L HN 0.312 nan 8.230 nan 0.000 0.432 188 E N -0.685 119.478 120.200 -0.063 0.000 2.058 188 E HA -0.232 3.974 4.350 -0.240 0.000 0.194 188 E C 1.905 178.462 176.600 -0.071 0.000 0.997 188 E CA 1.445 57.808 56.400 -0.061 0.000 0.801 188 E CB 0.112 29.775 29.700 -0.061 0.000 0.746 188 E HN 0.476 nan 8.360 nan 0.000 0.450 189 N N 0.305 118.958 118.700 -0.079 0.000 2.120 189 N HA -0.156 4.440 4.740 -0.240 0.000 0.188 189 N C 1.601 177.046 175.510 -0.107 0.000 1.024 189 N CA 1.281 54.278 53.050 -0.088 0.000 0.852 189 N CB -0.585 37.853 38.487 -0.083 0.000 1.003 189 N HN 0.211 nan 8.380 nan 0.000 0.424 190 A N 1.649 124.410 122.820 -0.099 0.000 1.865 190 A HA -0.099 4.077 4.320 -0.240 0.000 0.217 190 A C 2.296 179.806 177.584 -0.123 0.000 1.191 190 A CA 1.123 53.093 52.037 -0.111 0.000 0.623 190 A CB -0.789 18.158 19.000 -0.089 0.000 0.826 190 A HN 0.234 nan 8.150 nan 0.000 0.444 191 I N -0.415 120.098 120.570 -0.095 0.000 2.361 191 I HA -0.268 3.758 4.170 -0.240 0.000 0.251 191 I C 2.917 178.973 176.117 -0.101 0.000 1.133 191 I CA 0.943 62.191 61.300 -0.085 0.000 1.413 191 I CB -0.485 37.478 38.000 -0.062 0.000 1.073 191 I HN 0.399 nan 8.210 nan 0.000 0.424 192 A N 0.898 123.654 122.820 -0.108 0.000 1.841 192 A HA -0.181 3.995 4.320 -0.240 0.000 0.214 192 A C 2.407 179.888 177.584 -0.171 0.000 1.195 192 A CA 2.382 54.352 52.037 -0.111 0.000 0.611 192 A CB -1.162 17.782 19.000 -0.095 0.000 0.835 192 A HN 0.336 nan 8.150 nan 0.000 0.443 193 T N -0.291 114.121 114.554 -0.237 0.000 2.699 193 T HA -0.228 3.977 4.350 -0.240 0.000 0.268 193 T C 2.102 176.412 174.700 -0.651 0.000 1.036 193 T CA 1.965 63.805 62.100 -0.434 0.000 1.147 193 T CB -0.297 68.296 68.868 -0.458 0.000 0.862 193 T HN 0.543 nan 8.240 nan 0.000 0.446 194 Q N 0.983 120.527 119.800 -0.426 0.000 2.167 194 Q HA -0.102 4.094 4.340 -0.240 0.000 0.202 194 Q C 2.381 178.310 176.000 -0.118 0.000 0.970 194 Q CA 2.056 57.695 55.803 -0.273 0.000 0.855 194 Q CB -0.720 27.952 28.738 -0.109 0.000 0.911 194 Q HN 0.728 nan 8.270 nan 0.000 0.438 195 T N -2.285 112.202 114.554 -0.112 0.000 2.821 195 T HA -0.147 4.058 4.350 -0.240 0.000 0.267 195 T C 1.526 176.212 174.700 -0.023 0.000 1.046 195 T CA 1.323 63.395 62.100 -0.047 0.000 1.139 195 T CB -0.489 68.352 68.868 -0.046 0.000 0.871 195 T HN 0.387 nan 8.240 nan 0.000 0.454 196 D N 0.546 120.906 120.400 -0.066 0.000 2.097 196 D HA -0.149 4.347 4.640 -0.240 0.000 0.195 196 D C 1.889 178.274 176.300 0.141 0.000 0.989 196 D CA 1.218 55.219 54.000 0.001 0.000 0.827 196 D CB -0.592 40.178 40.800 -0.050 0.000 0.966 196 D HN 0.675 nan 8.370 nan 0.000 0.456 197 Y N -0.378 119.915 120.300 -0.012 0.000 2.256 197 Y HA -0.163 4.243 4.550 -0.240 0.000 0.288 197 Y C 2.115 178.010 175.900 -0.008 0.000 1.155 197 Y CA 0.229 58.323 58.100 -0.011 0.000 1.203 197 Y CB -0.096 38.356 38.460 -0.014 0.000 0.980 197 Y HN 0.151 nan 8.280 nan 0.000 0.530 198 C N 0.038 119.429 119.300 0.151 0.000 2.509 198 C HA 0.057 4.373 4.460 -0.240 0.000 0.301 198 C C 2.265 177.288 174.990 0.054 0.000 1.317 198 C CA -0.168 58.899 59.018 0.082 0.000 1.667 198 C CB -1.748 26.024 27.740 0.054 0.000 1.717 198 C HN 0.387 nan 8.230 nan 0.000 0.595 199 R N 1.302 121.839 120.500 0.061 0.000 2.148 199 R HA 0.002 4.198 4.340 -0.240 0.000 0.223 199 R C 0.514 176.832 176.300 0.031 0.000 1.088 199 R CA 0.893 57.017 56.100 0.040 0.000 0.985 199 R CB 0.157 30.482 30.300 0.043 0.000 0.880 199 R HN 0.420 nan 8.270 nan 0.000 0.451 200 S N 0.563 116.282 115.700 0.032 0.000 2.536 200 S HA 0.497 4.823 4.470 -0.240 0.000 0.298 200 S C -2.507 172.104 174.600 0.017 0.000 1.083 200 S CA -1.357 56.855 58.200 0.018 0.000 0.995 200 S CB 2.279 65.484 63.200 0.009 0.000 1.058 200 S HN 0.079 nan 8.310 nan 0.000 0.488 201 P HA 0.442 nan 4.420 nan 0.000 0.280 201 P C -0.435 176.868 177.300 0.004 0.000 1.272 201 P CA -0.613 62.494 63.100 0.012 0.000 0.819 201 P CB 0.357 32.063 31.700 0.011 0.000 1.122 202 C N -0.375 118.929 119.300 0.006 0.000 2.534 202 C HA 0.698 5.014 4.460 -0.240 0.000 0.385 202 C C 0.520 175.511 174.990 0.001 0.000 1.264 202 C CA -0.581 58.437 59.018 -0.000 0.000 2.342 202 C CB -0.048 27.695 27.740 0.004 0.000 2.564 202 C HN 0.344 nan 8.230 nan 0.000 0.603 203 V N 1.189 121.101 119.914 -0.003 0.000 3.103 203 V HA 0.917 4.893 4.120 -0.240 0.000 0.318 203 V C 0.281 176.374 176.094 -0.001 0.000 1.114 203 V CA -0.336 61.963 62.300 -0.002 0.000 1.020 203 V CB 1.630 33.450 31.823 -0.005 0.000 1.085 203 V HN 1.422 nan 8.190 nan 0.000 0.446 204 A N 0.761 123.581 122.820 0.000 0.000 2.442 204 A HA 0.668 4.844 4.320 -0.240 0.000 0.284 204 A C -0.501 177.084 177.584 0.002 0.000 1.058 204 A CA -0.321 51.718 52.037 0.002 0.000 0.738 204 A CB 1.604 20.608 19.000 0.007 0.000 1.242 204 A HN 0.613 nan 8.150 nan 0.000 0.421 205 S N 1.542 117.242 115.700 -0.001 0.000 2.790 205 S HA 0.244 4.570 4.470 -0.240 0.000 0.202 205 S C -0.364 174.240 174.600 0.007 0.000 1.383 205 S CA -0.250 57.951 58.200 0.001 0.000 1.026 205 S CB -0.429 62.770 63.200 -0.002 0.000 1.253 205 S HN 0.701 nan 8.310 nan 0.000 0.489 206 c N 4.193 122.799 118.600 0.010 0.000 2.116 206 c HA 0.323 4.749 4.570 -0.240 0.000 0.367 206 c C 0.747 174.842 174.090 0.009 0.000 1.039 206 c CA -1.698 54.642 56.329 0.018 0.000 1.465 206 c CB -1.738 40.782 42.510 0.018 0.000 1.783 206 c HN 0.632 nan 8.230 nan 0.000 0.470 207 N N 2.008 120.718 118.700 0.017 0.000 2.458 207 N HA 0.170 4.766 4.740 -0.240 0.000 0.258 207 N C -0.244 175.246 175.510 -0.033 0.000 1.219 207 N CA 0.025 53.074 53.050 -0.001 0.000 0.902 207 N CB 0.804 39.298 38.487 0.012 0.000 1.076 207 N HN 0.415 nan 8.380 nan 0.000 0.455 208 I N 3.228 123.769 120.570 -0.049 0.000 2.496 208 I HA 0.164 4.190 4.170 -0.240 0.000 0.285 208 I C -1.673 174.371 176.117 -0.120 0.000 1.080 208 I CA -1.473 59.778 61.300 -0.081 0.000 1.404 208 I CB -0.058 37.910 38.000 -0.052 0.000 1.403 208 I HN 0.312 nan 8.210 nan 0.000 0.539 209 P HA 0.107 nan 4.420 nan 0.000 0.271 209 P C 0.879 178.115 177.300 -0.106 0.000 1.218 209 P CA -0.362 62.601 63.100 -0.229 0.000 0.780 209 P CB 0.769 32.190 31.700 -0.464 0.000 0.901 210 V N 2.006 121.871 119.914 -0.083 0.000 2.427 210 V HA -0.097 3.879 4.120 -0.240 0.000 0.248 210 V C 1.272 177.356 176.094 -0.016 0.000 1.051 210 V CA 1.114 63.386 62.300 -0.046 0.000 1.048 210 V CB -0.172 31.623 31.823 -0.047 0.000 0.666 210 V HN 0.388 nan 8.190 nan 0.000 0.456 211 V N 0.366 120.286 119.914 0.011 0.000 2.614 211 V HA 0.524 4.500 4.120 -0.240 0.000 0.291 211 V C -0.011 176.130 176.094 0.078 0.000 1.049 211 V CA 0.765 63.086 62.300 0.036 0.000 1.038 211 V CB 1.466 33.315 31.823 0.043 0.000 0.980 211 V HN 0.450 nan 8.190 nan 0.000 0.481 212 S N 3.657 119.367 115.700 0.016 0.000 2.596 212 S HA 0.955 5.280 4.470 -0.240 0.000 0.270 212 S C -0.448 174.123 174.600 -0.049 0.000 1.155 212 S CA 0.161 58.359 58.200 -0.004 0.000 0.827 212 S CB 1.696 64.890 63.200 -0.010 0.000 1.130 212 S HN 1.605 nan 8.310 nan 0.000 0.467 213 G N 1.302 110.056 108.800 -0.075 0.000 2.490 213 G HA2 0.336 4.152 3.960 -0.240 0.000 0.308 213 G HA3 0.336 4.152 3.960 -0.240 0.000 0.308 213 G C -0.119 174.723 174.900 -0.097 0.000 1.286 213 G CA -0.581 44.470 45.100 -0.082 0.000 0.825 213 G HN 0.648 nan 8.290 nan 0.000 0.479 214 R N 0.062 120.512 120.500 -0.083 0.000 2.096 214 R HA -0.008 4.188 4.340 -0.240 0.000 0.240 214 R C 0.531 176.770 176.300 -0.101 0.000 1.139 214 R CA 2.422 58.476 56.100 -0.076 0.000 0.952 214 R CB -0.164 30.104 30.300 -0.053 0.000 0.854 214 R HN 0.685 nan 8.270 nan 0.000 0.436 215 E N -3.624 116.508 120.200 -0.114 0.000 2.415 215 E HA 0.143 4.348 4.350 -0.240 0.000 0.271 215 E C 0.430 176.937 176.600 -0.156 0.000 1.094 215 E CA -0.648 55.676 56.400 -0.127 0.000 0.881 215 E CB -0.191 29.455 29.700 -0.090 0.000 1.581 215 E HN -0.150 nan 8.360 nan 0.000 0.460 216 c N -0.036 118.467 118.600 -0.162 0.000 2.398 216 c HA -0.132 4.294 4.570 -0.240 0.000 0.276 216 c C 2.356 176.329 174.090 -0.195 0.000 1.222 216 c CA 1.675 57.876 56.329 -0.214 0.000 1.746 216 c CB -0.797 41.616 42.510 -0.162 0.000 2.039 216 c HN 0.926 nan 8.230 nan 0.000 0.470 217 E N 1.684 121.765 120.200 -0.198 0.000 2.058 217 E HA -0.218 3.987 4.350 -0.240 0.000 0.194 217 E C 1.623 178.164 176.600 -0.098 0.000 0.997 217 E CA 2.068 58.356 56.400 -0.186 0.000 0.801 217 E CB -0.570 28.973 29.700 -0.263 0.000 0.746 217 E HN 0.577 nan 8.360 nan 0.000 0.450 218 D N -0.282 120.049 120.400 -0.115 0.000 2.123 218 D HA -0.137 4.359 4.640 -0.240 0.000 0.196 218 D C 2.016 178.261 176.300 -0.092 0.000 0.992 218 D CA 1.401 55.347 54.000 -0.090 0.000 0.833 218 D CB -0.245 40.502 40.800 -0.089 0.000 0.954 218 D HN 0.357 nan 8.370 nan 0.000 0.455 219 I N -0.427 120.061 120.570 -0.136 0.000 2.179 219 I HA -0.295 3.731 4.170 -0.240 0.000 0.242 219 I C 2.128 178.164 176.117 -0.134 0.000 1.088 219 I CA 1.014 62.209 61.300 -0.176 0.000 1.357 219 I CB -0.413 37.371 38.000 -0.361 0.000 1.051 219 I HN 0.111 nan 8.210 nan 0.000 0.409 220 Y N 1.973 122.133 120.300 -0.233 0.000 2.151 220 Y HA -0.265 4.134 4.550 -0.253 0.000 0.284 220 Y C 2.573 178.402 175.900 -0.118 0.000 1.166 220 Y CA 1.629 59.625 58.100 -0.173 0.000 1.163 220 Y CB -0.152 38.206 38.460 -0.170 0.000 0.974 220 Y HN 0.004 nan 8.280 nan 0.000 0.511 221 R N 0.607 121.079 120.500 -0.046 0.000 2.237 221 R HA -0.059 4.136 4.340 -0.240 0.000 0.219 221 R C 1.569 177.788 176.300 -0.135 0.000 1.080 221 R CA 1.042 57.084 56.100 -0.096 0.000 0.995 221 R CB -0.359 29.924 30.300 -0.028 0.000 0.875 221 R HN 0.433 nan 8.270 nan 0.000 0.462 222 K N -0.783 119.539 120.400 -0.130 0.000 2.404 222 K HA 0.125 4.301 4.320 -0.240 0.000 0.194 222 K C 0.695 177.219 176.600 -0.126 0.000 1.023 222 K CA 0.564 56.786 56.287 -0.109 0.000 1.094 222 K CB 0.790 33.240 32.500 -0.082 0.000 0.841 222 K HN 0.321 nan 8.250 nan 0.000 0.523 223 G N 0.762 109.445 108.800 -0.195 0.000 2.255 223 G HA2 -0.193 3.623 3.960 -0.240 0.000 0.196 223 G HA3 -0.193 3.623 3.960 -0.240 0.000 0.196 223 G C 0.375 175.182 174.900 -0.155 0.000 0.998 223 G CA -0.412 44.577 45.100 -0.186 0.000 0.656 223 G HN 0.358 nan 8.290 nan 0.000 0.490 224 G N 0.500 109.229 108.800 -0.118 0.000 2.494 224 G HA2 0.484 4.300 3.960 -0.240 0.000 0.297 224 G HA3 0.484 4.300 3.960 -0.240 0.000 0.297 224 G C 0.532 175.435 174.900 0.006 0.000 0.971 224 G CA 0.460 45.563 45.100 0.005 0.000 1.378 224 G HN 0.465 nan 8.290 nan 0.000 0.456 225 E N 0.932 121.145 120.200 0.023 0.000 2.460 225 E HA 0.007 4.212 4.350 -0.240 0.000 0.200 225 E C 1.138 177.825 176.600 0.145 0.000 1.011 225 E CA 0.176 56.625 56.400 0.081 0.000 0.912 225 E CB 0.538 30.235 29.700 -0.004 0.000 0.953 225 E HN 0.595 nan 8.360 nan 0.000 0.494 226 T N -1.006 113.629 114.554 0.134 0.000 2.875 226 T HA 0.379 4.585 4.350 -0.240 0.000 0.284 226 T C 0.244 175.046 174.700 0.171 0.000 0.995 226 T CA -0.838 61.338 62.100 0.126 0.000 1.060 226 T CB 1.829 70.729 68.868 0.053 0.000 0.967 226 T HN -0.280 nan 8.240 nan 0.000 0.476 227 S N 3.193 118.980 115.700 0.146 0.000 2.455 227 S HA 0.417 4.743 4.470 -0.240 0.000 0.278 227 S C 0.220 174.803 174.600 -0.029 0.000 1.216 227 S CA -0.632 57.617 58.200 0.082 0.000 1.055 227 S CB -0.313 63.003 63.200 0.194 0.000 0.939 227 S HN 0.928 nan 8.310 nan 0.000 0.494 228 E N 2.216 122.226 120.200 -0.316 0.000 2.331 228 E HA 0.305 4.510 4.350 -0.240 0.000 0.263 228 E C -1.151 175.162 176.600 -0.479 0.000 1.224 228 E CA -1.041 55.146 56.400 -0.355 0.000 0.898 228 E CB 0.609 30.264 29.700 -0.076 0.000 1.591 228 E HN 0.396 nan 8.360 nan 0.000 0.463 229 M N 1.460 120.924 119.600 -0.226 0.000 2.211 229 M HA 0.368 4.704 4.480 -0.240 0.000 0.356 229 M C -1.708 174.442 176.300 -0.249 0.000 1.216 229 M CA 0.039 55.282 55.300 -0.094 0.000 1.134 229 M CB 0.043 32.660 32.600 0.028 0.000 1.564 229 M HN 0.671 nan 8.290 nan 0.000 0.463 230 Y N 3.544 123.790 120.300 -0.089 0.000 2.669 230 Y HA 0.600 4.985 4.550 -0.276 0.000 0.335 230 Y C -0.115 175.731 175.900 -0.089 0.000 1.116 230 Y CA -1.092 56.953 58.100 -0.092 0.000 1.081 230 Y CB 1.395 39.790 38.460 -0.108 0.000 1.297 230 Y HN 0.632 nan 8.280 nan 0.000 0.484 231 I N 1.631 122.246 120.570 0.075 0.000 2.509 231 I HA 0.782 4.807 4.170 -0.240 0.000 0.293 231 I C -0.931 175.128 176.117 -0.096 0.000 1.020 231 I CA -0.867 60.411 61.300 -0.037 0.000 1.088 231 I CB 1.763 39.743 38.000 -0.034 0.000 1.267 231 I HN 0.617 nan 8.210 nan 0.000 0.430 232 I N 2.356 122.767 120.570 -0.263 0.000 3.067 232 I HA 0.597 4.623 4.170 -0.240 0.000 0.312 232 I C -0.814 175.099 176.117 -0.340 0.000 1.073 232 I CA -0.796 60.332 61.300 -0.287 0.000 1.016 232 I CB 2.161 39.962 38.000 -0.333 0.000 1.227 232 I HN 0.827 nan 8.210 nan 0.000 0.456 233 Q N 2.807 122.482 119.800 -0.208 0.000 3.244 233 Q HA 0.416 4.612 4.340 -0.240 0.000 0.249 233 Q C -2.423 173.541 176.000 -0.061 0.000 0.951 233 Q CA -1.525 54.206 55.803 -0.119 0.000 0.740 233 Q CB 1.606 30.303 28.738 -0.068 0.000 1.334 233 Q HN 0.483 nan 8.270 nan 0.000 0.448 234 P HA -0.081 nan 4.420 nan 0.000 0.217 234 P C -0.192 177.152 177.300 0.073 0.000 1.150 234 P CA 0.968 64.085 63.100 0.028 0.000 0.832 234 P CB 0.259 32.013 31.700 0.091 0.000 0.787 235 D N -1.525 118.943 120.400 0.114 0.000 2.349 235 D HA 0.166 4.662 4.640 -0.240 0.000 0.232 235 D C -1.986 174.388 176.300 0.123 0.000 1.071 235 D CA -2.688 51.407 54.000 0.158 0.000 0.832 235 D CB 1.128 42.047 40.800 0.198 0.000 1.086 235 D HN -0.136 nan 8.370 nan 0.000 0.504 236 P HA -0.012 nan 4.420 nan 0.000 0.225 236 P C 0.389 177.511 177.300 -0.298 0.000 1.148 236 P CA 0.848 63.858 63.100 -0.150 0.000 0.779 236 P CB 0.044 31.577 31.700 -0.277 0.000 0.780 237 F N -2.517 117.453 119.950 0.033 0.000 2.678 237 F HA 0.199 4.581 4.527 -0.242 0.000 0.305 237 F C 1.006 176.832 175.800 0.043 0.000 1.090 237 F CA 0.180 58.200 58.000 0.034 0.000 1.272 237 F CB -0.483 38.537 39.000 0.033 0.000 1.060 237 F HN -0.316 nan 8.300 nan 0.000 0.576 238 T N -0.238 114.436 114.554 0.200 0.000 2.925 238 T HA 0.327 4.533 4.350 -0.240 0.000 0.285 238 T C 0.284 175.057 174.700 0.121 0.000 1.021 238 T CA -0.513 61.683 62.100 0.160 0.000 1.042 238 T CB 1.482 70.457 68.868 0.179 0.000 1.037 238 T HN -0.191 nan 8.240 nan 0.000 0.481 239 T N 4.487 119.111 114.554 0.116 0.000 2.930 239 T HA 0.254 4.460 4.350 -0.240 0.000 0.306 239 T C -2.195 172.586 174.700 0.135 0.000 1.045 239 T CA -0.763 61.395 62.100 0.097 0.000 1.134 239 T CB 0.235 69.155 68.868 0.086 0.000 0.961 239 T HN 0.311 nan 8.240 nan 0.000 0.545 240 P HA 0.263 nan 4.420 nan 0.000 0.271 240 P C -1.119 176.246 177.300 0.108 0.000 1.218 240 P CA -0.250 62.868 63.100 0.031 0.000 0.780 240 P CB 0.242 31.930 31.700 -0.020 0.000 0.901 241 Y N -1.207 119.095 120.300 0.003 0.000 2.581 241 Y HA 0.678 5.237 4.550 0.015 0.000 0.345 241 Y C -0.057 175.839 175.900 -0.007 0.000 1.036 241 Y CA -1.694 56.402 58.100 -0.006 0.000 1.042 241 Y CB 1.165 39.618 38.460 -0.012 0.000 1.289 241 Y HN 0.110 nan 8.280 nan 0.000 0.471 242 R N 1.183 121.787 120.500 0.173 0.000 2.582 242 R HA 0.688 4.884 4.340 -0.240 0.000 0.271 242 R C -1.247 175.124 176.300 0.118 0.000 1.078 242 R CA -0.699 55.447 56.100 0.077 0.000 1.127 242 R CB 1.533 31.853 30.300 0.032 0.000 1.038 242 R HN 0.686 nan 8.270 nan 0.000 0.500 243 V N 2.294 122.251 119.914 0.071 0.000 3.174 243 V HA 0.181 4.157 4.120 -0.240 0.000 0.280 243 V C -1.958 174.255 176.094 0.199 0.000 1.554 243 V CA -0.828 61.543 62.300 0.119 0.000 1.016 243 V CB 1.870 33.790 31.823 0.162 0.000 1.197 243 V HN 0.737 nan 8.190 nan 0.000 0.453 244 Y N 4.612 125.022 120.300 0.182 0.000 2.308 244 Y HA 0.651 5.062 4.550 -0.232 0.000 0.329 244 Y C 0.076 176.109 175.900 0.221 0.000 1.111 244 Y CA 0.063 58.301 58.100 0.230 0.000 1.179 244 Y CB 1.242 39.869 38.460 0.279 0.000 1.201 244 Y HN 0.803 nan 8.280 nan 0.000 0.483 245 c N 5.983 124.523 118.600 -0.100 0.000 2.322 245 c HA 0.226 4.651 4.570 -0.240 0.000 0.324 245 c C -0.548 173.552 174.090 0.015 0.000 1.284 245 c CA -0.970 55.352 56.329 -0.012 0.000 1.606 245 c CB 0.312 42.694 42.510 -0.213 0.000 2.251 245 c HN 0.732 nan 8.230 nan 0.000 0.502 246 D N 3.736 124.266 120.400 0.217 0.000 2.347 246 D HA 0.268 4.763 4.640 -0.240 0.000 0.235 246 D C 0.404 176.797 176.300 0.154 0.000 1.149 246 D CA -0.185 53.965 54.000 0.250 0.000 0.850 246 D CB 0.797 41.745 40.800 0.246 0.000 1.061 246 D HN 0.370 nan 8.370 nan 0.000 0.487 247 M N 2.639 122.307 119.600 0.112 0.000 2.356 247 M HA 0.162 4.497 4.480 -0.240 0.000 0.262 247 M C 0.757 177.094 176.300 0.061 0.000 1.097 247 M CA 0.159 55.496 55.300 0.062 0.000 0.991 247 M CB 0.071 32.767 32.600 0.162 0.000 1.450 247 M HN 0.436 nan 8.290 nan 0.000 0.495 248 E N -0.214 120.037 120.200 0.085 0.000 2.332 248 E HA 0.104 4.310 4.350 -0.240 0.000 0.202 248 E C 0.125 176.752 176.600 0.045 0.000 0.877 248 E CA 0.245 56.685 56.400 0.068 0.000 0.979 248 E CB 0.480 30.225 29.700 0.074 0.000 0.969 248 E HN 0.194 nan 8.360 nan 0.000 0.495 249 T N 2.096 116.678 114.554 0.045 0.000 2.870 249 T HA -0.004 4.201 4.350 -0.240 0.000 0.300 249 T C -0.225 174.541 174.700 0.110 0.000 0.989 249 T CA 0.149 62.240 62.100 -0.015 0.000 1.139 249 T CB 0.419 69.179 68.868 -0.181 0.000 0.920 249 T HN 0.182 nan 8.240 nan 0.000 0.537 250 D N 3.715 124.159 120.400 0.073 0.000 2.886 250 D HA -0.234 4.262 4.640 -0.240 0.000 0.221 250 D C 0.329 176.730 176.300 0.170 0.000 1.227 250 D CA 0.792 54.892 54.000 0.167 0.000 0.746 250 D CB -1.214 39.749 40.800 0.271 0.000 0.935 250 D HN 0.687 nan 8.370 nan 0.000 0.399 251 N N -0.797 117.916 118.700 0.022 0.000 2.741 251 N HA -0.184 4.412 4.740 -0.240 0.000 0.251 251 N C 0.953 176.194 175.510 -0.448 0.000 1.112 251 N CA 1.543 54.519 53.050 -0.124 0.000 0.750 251 N CB -1.587 36.846 38.487 -0.091 0.000 1.119 251 N HN 1.160 nan 8.380 nan 0.000 0.561 252 G N -0.758 107.860 108.800 -0.303 0.000 2.682 252 G HA2 0.142 3.958 3.960 -0.240 0.000 0.256 252 G HA3 0.142 3.958 3.960 -0.240 0.000 0.256 252 G C 0.880 175.403 174.900 -0.629 0.000 1.333 252 G CA 1.218 46.032 45.100 -0.477 0.000 0.904 252 G HN 1.472 nan 8.290 nan 0.000 0.569 253 G N -2.737 105.739 108.800 -0.539 0.000 2.148 253 G HA2 -0.208 3.608 3.960 -0.240 0.000 0.254 253 G HA3 -0.208 3.608 3.960 -0.240 0.000 0.254 253 G C 0.294 174.932 174.900 -0.437 0.000 0.981 253 G CA 1.021 45.849 45.100 -0.453 0.000 0.670 253 G HN 1.438 nan 8.290 nan 0.000 0.528 254 W N 0.965 122.170 121.300 -0.158 0.000 2.332 254 W HA 0.566 5.080 4.660 -0.243 0.000 0.306 254 W C 0.499 176.990 176.519 -0.047 0.000 1.149 254 W CA -0.488 56.797 57.345 -0.099 0.000 1.271 254 W CB 1.110 30.517 29.460 -0.088 0.000 1.243 254 W HN 0.017 nan 8.180 nan 0.000 0.459 255 T N 5.601 120.259 114.554 0.172 0.000 2.794 255 T HA 0.135 4.340 4.350 -0.240 0.000 0.304 255 T C -0.141 174.668 174.700 0.181 0.000 0.973 255 T CA -0.553 61.632 62.100 0.141 0.000 0.972 255 T CB -0.096 68.814 68.868 0.071 0.000 0.952 255 T HN 0.136 nan 8.240 nan 0.000 0.509 256 L N 5.527 126.886 121.223 0.226 0.000 2.559 256 L HA 0.196 4.392 4.340 -0.240 0.000 0.274 256 L C 0.993 177.925 176.870 0.104 0.000 1.205 256 L CA 0.510 55.436 54.840 0.144 0.000 0.907 256 L CB 0.003 42.190 42.059 0.213 0.000 1.153 256 L HN 0.726 nan 8.230 nan 0.000 0.490 257 I N 0.330 120.855 120.570 -0.074 0.000 4.456 257 I HA 0.356 4.382 4.170 -0.240 0.000 0.329 257 I C 0.143 176.026 176.117 -0.390 0.000 1.313 257 I CA -0.110 61.099 61.300 -0.153 0.000 1.205 257 I CB 0.329 38.227 38.000 -0.169 0.000 1.179 257 I HN 0.567 nan 8.210 nan 0.000 0.419 258 Q N 2.191 121.781 119.800 -0.350 0.000 2.320 258 Q HA 0.442 4.638 4.340 -0.240 0.000 0.272 258 Q C -2.091 173.752 176.000 -0.261 0.000 1.023 258 Q CA -0.385 55.308 55.803 -0.184 0.000 0.855 258 Q CB 2.854 31.716 28.738 0.206 0.000 1.367 258 Q HN 0.426 nan 8.270 nan 0.000 0.406 259 N N 1.751 120.309 118.700 -0.236 0.000 2.521 259 N HA 0.436 5.032 4.740 -0.240 0.000 0.269 259 N C -1.913 173.537 175.510 -0.101 0.000 1.079 259 N CA -0.354 52.565 53.050 -0.219 0.000 0.980 259 N CB 1.221 39.492 38.487 -0.360 0.000 1.667 259 N HN 0.444 nan 8.380 nan 0.000 0.498 260 R N 1.957 122.400 120.500 -0.095 0.000 2.686 260 R HA 0.448 4.644 4.340 -0.240 0.000 0.286 260 R C -0.195 176.108 176.300 0.004 0.000 0.969 260 R CA -0.435 55.642 56.100 -0.040 0.000 0.898 260 R CB 1.562 31.838 30.300 -0.040 0.000 1.183 260 R HN 0.902 nan 8.270 nan 0.000 0.456 261 Q N -0.293 119.512 119.800 0.009 0.000 1.580 261 Q HA 0.035 4.231 4.340 -0.240 0.000 0.161 261 Q C -0.610 175.331 176.000 -0.098 0.000 0.694 261 Q CA 0.155 55.947 55.803 -0.018 0.000 0.719 261 Q CB 0.579 29.277 28.738 -0.066 0.000 1.184 261 Q HN 0.542 nan 8.270 nan 0.000 0.367 262 D N -0.566 119.607 120.400 -0.379 0.000 2.489 262 D HA 0.128 4.623 4.640 -0.240 0.000 0.343 262 D C 0.916 176.788 176.300 -0.714 0.000 1.295 262 D CA 0.431 54.184 54.000 -0.410 0.000 0.908 262 D CB -0.234 40.531 40.800 -0.058 0.000 1.382 262 D HN 0.387 nan 8.370 nan 0.000 0.468 263 G N 1.296 109.445 108.800 -1.086 0.000 2.323 263 G HA2 -0.303 3.513 3.960 -0.240 0.000 0.292 263 G HA3 -0.303 3.513 3.960 -0.240 0.000 0.292 263 G C 0.901 175.737 174.900 -0.107 0.000 1.040 263 G CA 0.976 45.762 45.100 -0.523 0.000 0.942 263 G HN 0.875 nan 8.290 nan 0.000 0.506 264 S N -2.624 113.049 115.700 -0.044 0.000 2.524 264 S HA 0.505 4.831 4.470 -0.240 0.000 0.216 264 S C 0.678 175.335 174.600 0.095 0.000 0.987 264 S CA 0.627 58.846 58.200 0.031 0.000 0.909 264 S CB 0.940 64.157 63.200 0.028 0.000 0.781 264 S HN 0.852 nan 8.310 nan 0.000 0.521 265 V N 2.481 122.501 119.914 0.177 0.000 2.735 265 V HA 0.394 4.370 4.120 -0.240 0.000 0.310 265 V C -0.377 175.907 176.094 0.316 0.000 1.061 265 V CA -1.196 61.241 62.300 0.228 0.000 0.913 265 V CB 1.835 33.827 31.823 0.281 0.000 1.005 265 V HN 0.506 nan 8.190 nan 0.000 0.428 266 N N 2.248 121.049 118.700 0.168 0.000 2.488 266 N HA 0.239 4.835 4.740 -0.240 0.000 0.274 266 N C -0.427 175.135 175.510 0.087 0.000 1.111 266 N CA -0.208 52.932 53.050 0.149 0.000 0.974 266 N CB 0.637 39.133 38.487 0.015 0.000 1.089 266 N HN 0.569 nan 8.380 nan 0.000 0.465 267 F N 1.399 121.435 119.950 0.143 0.000 2.678 267 F HA 0.314 4.695 4.527 -0.243 0.000 0.305 267 F C 1.642 177.556 175.800 0.191 0.000 1.090 267 F CA -0.435 57.703 58.000 0.230 0.000 1.272 267 F CB 0.698 39.903 39.000 0.342 0.000 1.060 267 F HN 0.560 nan 8.300 nan 0.000 0.576 268 G N 1.967 110.909 108.800 0.237 0.000 3.343 268 G HA2 0.363 4.179 3.960 -0.240 0.000 0.279 268 G HA3 0.363 4.179 3.960 -0.240 0.000 0.279 268 G C 0.160 175.214 174.900 0.257 0.000 0.919 268 G CA -0.371 44.892 45.100 0.272 0.000 1.812 268 G HN 0.073 nan 8.290 nan 0.000 0.584 269 R N 0.512 121.127 120.500 0.190 0.000 2.832 269 R HA 0.680 4.876 4.340 -0.240 0.000 0.271 269 R C 0.313 176.651 176.300 0.064 0.000 0.996 269 R CA -0.755 55.358 56.100 0.023 0.000 0.977 269 R CB 1.747 31.678 30.300 -0.615 0.000 1.168 269 R HN 0.376 nan 8.270 nan 0.000 0.482 270 A N 1.615 124.379 122.820 -0.092 0.000 2.409 270 A HA -0.060 4.115 4.320 -0.240 0.000 0.246 270 A C 0.931 178.556 177.584 0.069 0.000 1.099 270 A CA -0.283 51.591 52.037 -0.272 0.000 0.789 270 A CB -0.047 18.867 19.000 -0.143 0.000 1.053 270 A HN 1.011 nan 8.150 nan 0.000 0.503 271 W N 0.021 121.276 121.300 -0.075 0.000 2.318 271 W HA -0.222 4.298 4.660 -0.234 0.000 0.313 271 W C 0.872 177.477 176.519 0.143 0.000 1.221 271 W CA 2.496 59.898 57.345 0.095 0.000 1.266 271 W CB -0.345 29.151 29.460 0.059 0.000 1.150 271 W HN 0.808 nan 8.180 nan 0.000 0.496 272 D N 0.201 120.748 120.400 0.246 0.000 2.144 272 D HA -0.186 4.310 4.640 -0.240 0.000 0.199 272 D C 2.061 178.391 176.300 0.049 0.000 0.984 272 D CA 1.452 55.535 54.000 0.137 0.000 0.834 272 D CB -0.465 40.428 40.800 0.154 0.000 0.955 272 D HN 0.210 nan 8.370 nan 0.000 0.465 273 E N 0.024 120.242 120.200 0.030 0.000 2.017 273 E HA -0.166 4.040 4.350 -0.240 0.000 0.193 273 E C 2.199 178.846 176.600 0.078 0.000 0.997 273 E CA 0.741 57.131 56.400 -0.017 0.000 0.804 273 E CB -0.657 28.909 29.700 -0.224 0.000 0.757 273 E HN 0.421 nan 8.360 nan 0.000 0.448 274 Y N 1.405 121.737 120.300 0.054 0.000 2.384 274 Y HA -0.194 4.211 4.550 -0.241 0.000 0.289 274 Y C 2.471 178.304 175.900 -0.112 0.000 1.152 274 Y CA 1.458 59.584 58.100 0.043 0.000 1.258 274 Y CB -0.060 38.333 38.460 -0.111 0.000 0.979 274 Y HN 0.016 nan 8.280 nan 0.000 0.549 275 K N 0.192 120.527 120.400 -0.108 0.000 2.076 275 K HA -0.077 4.099 4.320 -0.240 0.000 0.204 275 K C 1.841 178.387 176.600 -0.091 0.000 1.051 275 K CA 1.032 57.182 56.287 -0.229 0.000 0.949 275 K CB 0.059 32.441 32.500 -0.196 0.000 0.726 275 K HN 0.222 nan 8.250 nan 0.000 0.443 276 R N -0.445 120.047 120.500 -0.014 0.000 2.237 276 R HA 0.151 4.346 4.340 -0.240 0.000 0.195 276 R C 0.182 176.470 176.300 -0.019 0.000 0.956 276 R CA 0.457 56.545 56.100 -0.020 0.000 1.029 276 R CB 0.845 31.149 30.300 0.006 0.000 0.972 276 R HN 0.346 nan 8.270 nan 0.000 0.493 277 G N 1.076 109.923 108.800 0.077 0.000 2.650 277 G HA2 -0.066 3.750 3.960 -0.240 0.000 0.686 277 G HA3 -0.066 3.750 3.960 -0.240 0.000 0.686 277 G C -0.704 174.290 174.900 0.157 0.000 1.205 277 G CA -0.585 44.557 45.100 0.071 0.000 0.781 277 G HN 0.229 nan 8.290 nan 0.000 0.648 278 F N -1.086 118.842 119.950 -0.037 0.000 2.741 278 F HA 0.928 5.315 4.527 -0.234 0.000 0.313 278 F C 0.630 176.397 175.800 -0.056 0.000 1.153 278 F CA -0.159 57.782 58.000 -0.099 0.000 0.931 278 F CB 1.169 40.043 39.000 -0.210 0.000 1.335 278 F HN 2.546 nan 8.300 nan 0.000 0.460 279 G N 1.265 110.169 108.800 0.173 0.000 2.631 279 G HA2 -0.004 3.811 3.960 -0.240 0.000 0.504 279 G HA3 -0.004 3.811 3.960 -0.240 0.000 0.504 279 G C -2.082 172.858 174.900 0.065 0.000 1.306 279 G CA -0.938 44.233 45.100 0.117 0.000 0.897 279 G HN 0.957 nan 8.290 nan 0.000 0.520 280 N N 0.442 119.199 118.700 0.094 0.000 2.437 280 N HA 0.396 4.992 4.740 -0.240 0.000 0.259 280 N C 1.750 177.261 175.510 0.002 0.000 0.983 280 N CA -0.516 52.557 53.050 0.038 0.000 0.937 280 N CB 1.476 40.001 38.487 0.063 0.000 1.122 280 N HN 0.471 nan 8.380 nan 0.000 0.499 281 I N 0.652 121.099 120.570 -0.204 0.000 2.179 281 I HA -0.171 3.854 4.170 -0.240 0.000 0.242 281 I C 1.026 177.136 176.117 -0.011 0.000 1.088 281 I CA 1.080 62.130 61.300 -0.417 0.000 1.357 281 I CB 0.091 37.850 38.000 -0.402 0.000 1.051 281 I HN 0.471 nan 8.210 nan 0.000 0.409 282 A N 0.276 123.123 122.820 0.045 0.000 2.609 282 A HA 0.701 4.876 4.320 -0.240 0.000 0.291 282 A C -1.031 176.599 177.584 0.077 0.000 1.096 282 A CA -0.667 51.446 52.037 0.127 0.000 0.684 282 A CB 1.656 20.788 19.000 0.220 0.000 1.282 282 A HN 0.170 nan 8.150 nan 0.000 0.412 283 K N -0.724 119.723 120.400 0.078 0.000 2.430 283 K HA 0.813 4.989 4.320 -0.240 0.000 0.268 283 K C -0.805 175.811 176.600 0.027 0.000 1.043 283 K CA -0.642 55.669 56.287 0.039 0.000 0.899 283 K CB 1.769 34.285 32.500 0.026 0.000 1.472 283 K HN 0.673 nan 8.250 nan 0.000 0.451 284 S N -0.874 114.820 115.700 -0.009 0.000 2.478 284 S HA 0.422 4.748 4.470 -0.240 0.000 0.312 284 S C 0.606 175.173 174.600 -0.056 0.000 1.094 284 S CA -0.328 57.840 58.200 -0.053 0.000 1.081 284 S CB 1.076 64.229 63.200 -0.079 0.000 1.007 284 S HN 0.778 nan 8.310 nan 0.000 0.475 285 G N 2.272 111.029 108.800 -0.072 0.000 2.572 285 G HA2 0.385 4.200 3.960 -0.240 0.000 0.216 285 G HA3 0.385 4.200 3.960 -0.240 0.000 0.216 285 G C 0.918 175.778 174.900 -0.067 0.000 1.133 285 G CA 0.568 45.635 45.100 -0.055 0.000 0.791 285 G HN 1.389 nan 8.290 nan 0.000 0.538 286 G N -0.831 107.907 108.800 -0.103 0.000 3.751 286 G HA2 -0.053 3.763 3.960 -0.240 0.000 0.216 286 G HA3 -0.053 3.763 3.960 -0.240 0.000 0.216 286 G C 0.532 175.354 174.900 -0.131 0.000 0.911 286 G CA -0.342 44.703 45.100 -0.091 0.000 0.869 286 G HN 0.208 nan 8.290 nan 0.000 0.462 287 K N 0.637 120.900 120.400 -0.229 0.000 2.229 287 K HA 0.206 4.382 4.320 -0.240 0.000 0.250 287 K C 0.829 177.277 176.600 -0.254 0.000 1.016 287 K CA -0.222 55.867 56.287 -0.330 0.000 0.866 287 K CB 0.584 32.588 32.500 -0.826 0.000 1.028 287 K HN 0.001 nan 8.250 nan 0.000 0.514 288 K N 0.810 121.122 120.400 -0.146 0.000 2.459 288 K HA -0.012 4.164 4.320 -0.240 0.000 0.193 288 K C 0.077 176.698 176.600 0.036 0.000 1.030 288 K CA 0.581 56.859 56.287 -0.015 0.000 1.026 288 K CB -0.058 32.483 32.500 0.067 0.000 0.809 288 K HN 0.519 nan 8.250 nan 0.000 0.504 289 Y N -3.343 116.940 120.300 -0.029 0.000 2.602 289 Y HA 0.432 4.838 4.550 -0.240 0.000 0.342 289 Y C -0.318 175.569 175.900 -0.022 0.000 1.029 289 Y CA -1.713 56.361 58.100 -0.043 0.000 1.080 289 Y CB 0.461 38.875 38.460 -0.077 0.000 1.284 289 Y HN -0.271 nan 8.280 nan 0.000 0.485 290 c N 3.083 121.734 118.600 0.084 0.000 2.289 290 c HA 0.149 4.575 4.570 -0.240 0.000 0.340 290 c C 0.765 174.946 174.090 0.151 0.000 1.152 290 c CA -0.520 55.842 56.329 0.054 0.000 1.650 290 c CB -1.467 41.091 42.510 0.080 0.000 2.203 290 c HN 0.887 nan 8.230 nan 0.000 0.511 291 D N 0.877 121.317 120.400 0.067 0.000 2.349 291 D HA -0.003 4.493 4.640 -0.240 0.000 0.214 291 D C 0.259 176.768 176.300 0.348 0.000 1.063 291 D CA 0.241 54.365 54.000 0.206 0.000 0.847 291 D CB 0.109 40.945 40.800 0.060 0.000 0.933 291 D HN 0.438 nan 8.370 nan 0.000 0.513 292 T N 2.321 117.043 114.554 0.280 0.000 2.841 292 T HA 0.464 4.670 4.350 -0.240 0.000 0.283 292 T C -2.706 172.023 174.700 0.050 0.000 1.000 292 T CA -1.359 60.838 62.100 0.162 0.000 0.977 292 T CB 2.832 71.727 68.868 0.045 0.000 0.979 292 T HN -0.031 nan 8.240 nan 0.000 0.446 293 P HA 0.455 nan 4.420 nan 0.000 0.278 293 P C -0.134 177.117 177.300 -0.081 0.000 1.258 293 P CA -0.230 62.629 63.100 -0.403 0.000 0.811 293 P CB 1.136 32.299 31.700 -0.895 0.000 1.063 294 G N 0.145 108.997 108.800 0.087 0.000 2.887 294 G HA2 0.350 4.166 3.960 -0.240 0.000 0.277 294 G HA3 0.350 4.166 3.960 -0.240 0.000 0.277 294 G C -0.894 174.122 174.900 0.192 0.000 1.346 294 G CA -0.664 44.505 45.100 0.114 0.000 1.058 294 G HN 0.458 nan 8.290 nan 0.000 0.535 295 E N -0.233 120.081 120.200 0.190 0.000 2.259 295 E HA 0.467 4.673 4.350 -0.240 0.000 0.281 295 E C -1.184 175.644 176.600 0.381 0.000 1.027 295 E CA 0.005 56.551 56.400 0.243 0.000 0.838 295 E CB 1.290 31.157 29.700 0.279 0.000 1.066 295 E HN 0.524 nan 8.360 nan 0.000 0.401 296 Y N -0.048 120.379 120.300 0.212 0.000 2.779 296 Y HA 0.463 4.868 4.550 -0.242 0.000 0.340 296 Y C -2.046 173.869 175.900 0.025 0.000 1.252 296 Y CA -1.378 56.725 58.100 0.004 0.000 1.072 296 Y CB 1.214 39.636 38.460 -0.064 0.000 1.343 296 Y HN 0.588 nan 8.280 nan 0.000 0.450 297 W N 4.899 126.003 121.300 -0.327 0.000 2.587 297 W HA 0.340 4.868 4.660 -0.221 0.000 0.324 297 W C -0.506 175.934 176.519 -0.131 0.000 1.008 297 W CA -0.991 56.150 57.345 -0.341 0.000 1.265 297 W CB 2.185 31.119 29.460 -0.876 0.000 1.328 297 W HN 0.891 nan 8.180 nan 0.000 0.432 298 L N 5.254 126.240 121.223 -0.394 0.000 2.043 298 L HA 0.085 4.281 4.340 -0.240 0.000 0.212 298 L C 0.920 177.587 176.870 -0.339 0.000 1.075 298 L CA 2.923 57.619 54.840 -0.240 0.000 0.752 298 L CB -0.698 41.250 42.059 -0.185 0.000 0.891 298 L HN 0.682 nan 8.230 nan 0.000 0.432 299 G N -1.879 106.603 108.800 -0.529 0.000 2.957 299 G HA2 -0.166 3.649 3.960 -0.240 0.000 0.636 299 G HA3 -0.166 3.649 3.960 -0.240 0.000 0.636 299 G C 0.079 174.827 174.900 -0.254 0.000 1.401 299 G CA -0.042 44.936 45.100 -0.203 0.000 0.941 299 G HN 0.263 nan 8.290 nan 0.000 0.610 300 N N 0.410 118.969 118.700 -0.236 0.000 2.104 300 N HA -0.147 4.449 4.740 -0.240 0.000 0.190 300 N C 1.407 176.691 175.510 -0.376 0.000 1.024 300 N CA 1.358 54.066 53.050 -0.570 0.000 0.853 300 N CB 0.053 37.587 38.487 -1.589 0.000 1.008 300 N HN 0.576 nan 8.380 nan 0.000 0.424 301 D N 0.923 121.200 120.400 -0.205 0.000 2.144 301 D HA -0.092 4.403 4.640 -0.240 0.000 0.199 301 D C 1.700 177.984 176.300 -0.027 0.000 0.984 301 D CA 1.105 55.111 54.000 0.010 0.000 0.834 301 D CB 0.009 40.833 40.800 0.041 0.000 0.955 301 D HN 0.283 nan 8.370 nan 0.000 0.465 302 K N 0.255 120.580 120.400 -0.125 0.000 2.031 302 K HA 0.022 4.198 4.320 -0.240 0.000 0.205 302 K C 2.329 178.911 176.600 -0.031 0.000 1.049 302 K CA 0.502 56.710 56.287 -0.132 0.000 0.939 302 K CB 0.040 32.324 32.500 -0.361 0.000 0.717 302 K HN 0.114 nan 8.250 nan 0.000 0.438 303 I N 0.721 121.244 120.570 -0.077 0.000 2.286 303 I HA -0.300 3.726 4.170 -0.240 0.000 0.248 303 I C 2.636 178.784 176.117 0.052 0.000 1.115 303 I CA 0.946 62.242 61.300 -0.006 0.000 1.392 303 I CB -0.379 37.590 38.000 -0.053 0.000 1.065 303 I HN 0.202 nan 8.210 nan 0.000 0.418 304 S N 0.497 116.222 115.700 0.043 0.000 2.344 304 S HA -0.292 4.034 4.470 -0.240 0.000 0.217 304 S C 2.142 176.780 174.600 0.063 0.000 1.033 304 S CA 1.656 59.903 58.200 0.078 0.000 1.017 304 S CB -0.390 62.915 63.200 0.175 0.000 0.941 304 S HN 0.409 nan 8.310 nan 0.000 0.430 305 Q N 0.495 120.340 119.800 0.075 0.000 2.197 305 Q HA -0.138 4.058 4.340 -0.240 0.000 0.207 305 Q C 2.234 178.281 176.000 0.078 0.000 0.984 305 Q CA 1.582 57.431 55.803 0.077 0.000 0.869 305 Q CB -0.492 28.301 28.738 0.092 0.000 0.906 305 Q HN 0.665 nan 8.270 nan 0.000 0.426 306 L N 0.116 121.394 121.223 0.090 0.000 2.005 306 L HA -0.183 4.012 4.340 -0.240 0.000 0.207 306 L C 2.644 179.559 176.870 0.075 0.000 1.072 306 L CA 1.902 56.797 54.840 0.093 0.000 0.744 306 L CB -0.863 41.266 42.059 0.116 0.000 0.895 306 L HN 0.348 nan 8.230 nan 0.000 0.433 307 T N -3.477 111.124 114.554 0.077 0.000 2.977 307 T HA -0.137 4.069 4.350 -0.240 0.000 0.271 307 T C 1.682 176.389 174.700 0.011 0.000 1.105 307 T CA 0.695 62.828 62.100 0.055 0.000 1.116 307 T CB -0.136 68.716 68.868 -0.026 0.000 0.878 307 T HN 0.100 nan 8.240 nan 0.000 0.509 308 K N 0.544 120.949 120.400 0.008 0.000 2.426 308 K HA 0.349 4.524 4.320 -0.240 0.000 0.193 308 K C 1.945 178.554 176.600 0.015 0.000 1.028 308 K CA 0.061 56.344 56.287 -0.006 0.000 1.047 308 K CB -0.220 32.277 32.500 -0.006 0.000 0.821 308 K HN 0.478 nan 8.250 nan 0.000 0.513 309 I N 0.135 120.722 120.570 0.028 0.000 2.179 309 I HA -0.195 3.831 4.170 -0.240 0.000 0.242 309 I C 1.339 177.471 176.117 0.024 0.000 1.088 309 I CA 1.097 62.414 61.300 0.029 0.000 1.357 309 I CB -0.000 38.014 38.000 0.023 0.000 1.051 309 I HN 0.145 nan 8.210 nan 0.000 0.409 310 G N -1.165 107.650 108.800 0.024 0.000 2.430 310 G HA2 0.335 4.151 3.960 -0.240 0.000 0.300 310 G HA3 0.335 4.151 3.960 -0.240 0.000 0.300 310 G C -2.965 171.964 174.900 0.048 0.000 1.330 310 G CA -0.790 44.329 45.100 0.032 0.000 0.813 310 G HN -0.269 nan 8.290 nan 0.000 0.487 311 P HA 0.273 nan 4.420 nan 0.000 0.260 311 P C -0.343 177.035 177.300 0.131 0.000 1.172 311 P CA 0.738 63.916 63.100 0.129 0.000 0.760 311 P CB 0.657 32.464 31.700 0.178 0.000 0.773 312 T N 3.149 117.790 114.554 0.145 0.000 2.900 312 T HA 0.544 4.750 4.350 -0.240 0.000 0.295 312 T C -0.329 174.458 174.700 0.145 0.000 1.044 312 T CA -0.975 61.205 62.100 0.134 0.000 0.995 312 T CB 1.606 70.580 68.868 0.177 0.000 1.072 312 T HN 0.331 nan 8.240 nan 0.000 0.473 313 K N -0.107 120.331 120.400 0.062 0.000 2.340 313 K HA 0.886 5.062 4.320 -0.240 0.000 0.244 313 K C -1.478 175.152 176.600 0.050 0.000 0.973 313 K CA -0.989 55.300 56.287 0.005 0.000 0.828 313 K CB 2.312 34.703 32.500 -0.182 0.000 1.226 313 K HN 0.367 nan 8.250 nan 0.000 0.437 314 V N 2.703 122.595 119.914 -0.036 0.000 2.638 314 V HA 0.446 4.422 4.120 -0.240 0.000 0.306 314 V C -1.808 174.230 176.094 -0.094 0.000 1.052 314 V CA -0.991 61.188 62.300 -0.202 0.000 0.885 314 V CB 1.701 32.963 31.823 -0.935 0.000 0.999 314 V HN 0.742 nan 8.190 nan 0.000 0.424 315 L N 7.987 129.095 121.223 -0.192 0.000 2.280 315 L HA 0.657 4.853 4.340 -0.240 0.000 0.287 315 L C -0.674 176.007 176.870 -0.314 0.000 1.023 315 L CA 0.175 54.796 54.840 -0.365 0.000 0.819 315 L CB 1.160 42.687 42.059 -0.887 0.000 1.212 315 L HN 0.623 nan 8.230 nan 0.000 0.420 316 I N 5.192 125.627 120.570 -0.225 0.000 2.312 316 I HA 0.354 4.380 4.170 -0.240 0.000 0.290 316 I C -0.234 175.662 176.117 -0.368 0.000 1.008 316 I CA -0.305 60.849 61.300 -0.244 0.000 1.226 316 I CB 0.969 38.864 38.000 -0.175 0.000 1.371 316 I HN 0.631 nan 8.210 nan 0.000 0.468 317 E N 7.979 127.969 120.200 -0.350 0.000 2.244 317 E HA 0.781 4.987 4.350 -0.240 0.000 0.266 317 E C -0.747 175.658 176.600 -0.325 0.000 0.914 317 E CA -0.982 55.197 56.400 -0.368 0.000 0.794 317 E CB 2.740 32.243 29.700 -0.329 0.000 1.210 317 E HN 0.515 nan 8.360 nan 0.000 0.414 318 M N -0.405 118.997 119.600 -0.330 0.000 2.644 318 M HA 0.605 4.941 4.480 -0.240 0.000 0.273 318 M C -1.601 174.612 176.300 -0.144 0.000 1.253 318 M CA -0.851 54.327 55.300 -0.205 0.000 0.852 318 M CB 2.748 35.249 32.600 -0.166 0.000 1.708 318 M HN 0.524 nan 8.290 nan 0.000 0.471 319 E N 1.257 121.455 120.200 -0.002 0.000 2.343 319 E HA 0.369 4.575 4.350 -0.240 0.000 0.278 319 E C -1.801 174.892 176.600 0.154 0.000 0.910 319 E CA -0.566 55.868 56.400 0.057 0.000 0.757 319 E CB 2.481 32.133 29.700 -0.080 0.000 1.218 319 E HN 0.805 nan 8.360 nan 0.000 0.435 320 D N 1.420 121.986 120.400 0.278 0.000 2.469 320 D HA 0.075 4.571 4.640 -0.240 0.000 0.278 320 D C 0.333 176.672 176.300 0.064 0.000 1.231 320 D CA -0.221 53.945 54.000 0.276 0.000 1.075 320 D CB 0.177 41.056 40.800 0.131 0.000 1.121 320 D HN 0.522 nan 8.370 nan 0.000 0.571 321 W N -1.182 120.224 121.300 0.177 0.000 3.290 321 W HA 0.265 4.782 4.660 -0.239 0.000 0.287 321 W C 1.506 178.047 176.519 0.037 0.000 1.288 321 W CA -0.346 57.017 57.345 0.030 0.000 1.725 321 W CB -0.284 29.138 29.460 -0.063 0.000 1.103 321 W HN 0.347 nan 8.180 nan 0.000 0.670 322 N N -0.492 118.324 118.700 0.193 0.000 2.322 322 N HA 0.067 4.663 4.740 -0.240 0.000 0.181 322 N C 1.583 177.133 175.510 0.067 0.000 1.088 322 N CA 1.226 54.349 53.050 0.122 0.000 0.885 322 N CB 0.781 39.327 38.487 0.099 0.000 1.013 322 N HN 0.144 nan 8.380 nan 0.000 0.472 323 G N 0.229 109.057 108.800 0.046 0.000 2.229 323 G HA2 -0.162 3.654 3.960 -0.240 0.000 0.189 323 G HA3 -0.162 3.654 3.960 -0.240 0.000 0.189 323 G C -0.516 174.405 174.900 0.035 0.000 1.000 323 G CA -0.267 44.843 45.100 0.016 0.000 0.663 323 G HN 0.283 nan 8.290 nan 0.000 0.493 324 D N 1.253 121.710 120.400 0.095 0.000 2.304 324 D HA 0.557 5.053 4.640 -0.240 0.000 0.247 324 D C 0.456 176.837 176.300 0.134 0.000 1.089 324 D CA 0.420 54.501 54.000 0.135 0.000 0.910 324 D CB 1.115 42.056 40.800 0.235 0.000 1.199 324 D HN 0.412 nan 8.370 nan 0.000 0.426 325 K N 0.155 120.545 120.400 -0.016 0.000 2.435 325 K HA 0.696 4.872 4.320 -0.240 0.000 0.251 325 K C -0.627 175.732 176.600 -0.402 0.000 0.954 325 K CA -1.002 55.170 56.287 -0.192 0.000 0.820 325 K CB 2.593 34.991 32.500 -0.169 0.000 1.292 325 K HN 0.284 nan 8.250 nan 0.000 0.436 326 V N -2.489 117.047 119.914 -0.630 0.000 3.226 326 V HA 0.815 4.791 4.120 -0.240 0.000 0.304 326 V C -1.066 174.677 176.094 -0.585 0.000 1.336 326 V CA -0.756 61.124 62.300 -0.699 0.000 1.066 326 V CB 1.750 32.861 31.823 -1.186 0.000 1.087 326 V HN 0.997 nan 8.190 nan 0.000 0.451 327 S N -0.531 114.871 115.700 -0.497 0.000 2.643 327 S HA 0.997 5.323 4.470 -0.240 0.000 0.270 327 S C -0.614 173.778 174.600 -0.348 0.000 1.166 327 S CA -0.392 57.544 58.200 -0.440 0.000 0.815 327 S CB 1.428 64.404 63.200 -0.372 0.000 1.139 327 S HN 2.622 nan 8.310 nan 0.000 0.472 328 A N 0.495 123.144 122.820 -0.284 0.000 2.429 328 A HA 0.713 4.889 4.320 -0.240 0.000 0.289 328 A C -1.697 175.795 177.584 -0.153 0.000 1.043 328 A CA -0.465 51.505 52.037 -0.112 0.000 0.722 328 A CB 1.204 20.362 19.000 0.262 0.000 1.243 328 A HN 1.020 nan 8.150 nan 0.000 0.415 329 L N 2.324 123.324 121.223 -0.372 0.000 2.296 329 L HA 0.711 4.907 4.340 -0.240 0.000 0.286 329 L C -1.633 174.998 176.870 -0.397 0.000 1.023 329 L CA -0.405 54.263 54.840 -0.288 0.000 0.812 329 L CB 0.816 42.701 42.059 -0.290 0.000 1.223 329 L HN 0.579 nan 8.230 nan 0.000 0.421 330 Y N 4.303 124.572 120.300 -0.051 0.000 2.712 330 Y HA 0.352 4.757 4.550 -0.242 0.000 0.328 330 Y C 1.389 177.250 175.900 -0.064 0.000 0.995 330 Y CA -0.287 57.823 58.100 0.017 0.000 1.283 330 Y CB 1.756 40.278 38.460 0.103 0.000 1.092 330 Y HN 0.786 nan 8.280 nan 0.000 0.519 331 G N 2.107 110.847 108.800 -0.101 0.000 2.499 331 G HA2 -0.117 3.698 3.960 -0.240 0.000 0.221 331 G HA3 -0.117 3.698 3.960 -0.240 0.000 0.221 331 G C 0.777 175.556 174.900 -0.202 0.000 1.109 331 G CA 0.780 45.669 45.100 -0.353 0.000 0.749 331 G HN 0.736 nan 8.290 nan 0.000 0.568 332 G N -0.881 107.950 108.800 0.053 0.000 2.487 332 G HA2 0.518 4.334 3.960 -0.240 0.000 0.314 332 G HA3 0.518 4.334 3.960 -0.240 0.000 0.314 332 G C -1.822 173.208 174.900 0.218 0.000 1.267 332 G CA -0.696 44.476 45.100 0.120 0.000 0.937 332 G HN 0.101 nan 8.290 nan 0.000 0.481 333 F N 2.244 122.195 119.950 0.000 0.000 2.607 333 F HA 0.686 5.065 4.527 -0.246 0.000 0.322 333 F C -0.558 175.216 175.800 -0.044 0.000 1.176 333 F CA -0.381 57.599 58.000 -0.033 0.000 0.977 333 F CB 2.267 41.257 39.000 -0.016 0.000 1.242 333 F HN 0.459 nan 8.300 nan 0.000 0.465 334 T N 6.915 121.045 114.554 -0.706 0.000 2.900 334 T HA 0.663 4.869 4.350 -0.240 0.000 0.303 334 T C -1.178 173.111 174.700 -0.685 0.000 1.142 334 T CA -0.566 61.200 62.100 -0.558 0.000 1.007 334 T CB 1.961 70.667 68.868 -0.270 0.000 1.156 334 T HN 0.434 nan 8.240 nan 0.000 0.490 335 I N 2.531 122.855 120.570 -0.409 0.000 2.531 335 I HA 0.251 4.276 4.170 -0.240 0.000 0.283 335 I C -0.205 175.941 176.117 0.048 0.000 1.083 335 I CA -0.815 60.383 61.300 -0.170 0.000 1.071 335 I CB 1.401 39.340 38.000 -0.101 0.000 1.210 335 I HN 0.606 nan 8.210 nan 0.000 0.450 336 H N 5.106 124.215 119.070 0.065 0.000 2.703 336 H HA 0.155 4.568 4.556 -0.240 0.000 0.377 336 H C -0.009 175.417 175.328 0.163 0.000 1.392 336 H CA 0.258 56.361 56.048 0.093 0.000 1.458 336 H CB 0.846 30.662 29.762 0.089 0.000 1.529 336 H HN 0.655 nan 8.280 nan 0.000 0.619 337 N N -0.099 118.898 118.700 0.496 0.000 2.285 337 N HA -0.092 4.504 4.740 -0.240 0.000 0.262 337 N C 1.044 176.464 175.510 -0.150 0.000 1.299 337 N CA 0.081 53.266 53.050 0.225 0.000 0.930 337 N CB 0.169 38.770 38.487 0.190 0.000 1.157 337 N HN 0.733 nan 8.380 nan 0.000 0.532 338 E N -1.100 118.904 120.200 -0.326 0.000 2.077 338 E HA -0.117 4.089 4.350 -0.240 0.000 0.193 338 E C 1.797 178.235 176.600 -0.270 0.000 0.989 338 E CA 1.319 57.324 56.400 -0.657 0.000 0.800 338 E CB -0.821 28.759 29.700 -0.199 0.000 0.746 338 E HN 0.770 nan 8.360 nan 0.000 0.452 339 G N 0.434 109.148 108.800 -0.142 0.000 2.479 339 G HA2 -0.226 3.590 3.960 -0.240 0.000 0.220 339 G HA3 -0.226 3.590 3.960 -0.240 0.000 0.220 339 G C 1.294 176.098 174.900 -0.161 0.000 1.115 339 G CA 0.576 45.604 45.100 -0.120 0.000 0.757 339 G HN 0.205 nan 8.290 nan 0.000 0.560 340 N N 0.367 118.955 118.700 -0.187 0.000 2.273 340 N HA 0.097 4.693 4.740 -0.240 0.000 0.231 340 N C 0.019 175.554 175.510 0.043 0.000 1.134 340 N CA -0.056 52.908 53.050 -0.144 0.000 0.856 340 N CB 0.319 38.580 38.487 -0.377 0.000 1.068 340 N HN 0.284 nan 8.380 nan 0.000 0.510 341 K N 0.160 120.541 120.400 -0.032 0.000 3.016 341 K HA -0.234 3.941 4.320 -0.240 0.000 0.262 341 K C -0.851 176.008 176.600 0.431 0.000 1.043 341 K CA 0.326 56.719 56.287 0.177 0.000 0.761 341 K CB -1.837 30.717 32.500 0.090 0.000 1.230 341 K HN 0.253 nan 8.250 nan 0.000 0.485 342 Y N -1.623 118.910 120.300 0.388 0.000 3.305 342 Y HA -0.297 4.110 4.550 -0.239 0.000 0.212 342 Y C 0.844 177.077 175.900 0.555 0.000 1.248 342 Y CA 1.327 59.652 58.100 0.376 0.000 1.359 342 Y CB -2.280 36.299 38.460 0.199 0.000 1.407 342 Y HN 0.502 nan 8.280 nan 0.000 0.572 343 Q N 0.760 120.887 119.800 0.546 0.000 2.269 343 Q HA 0.226 4.422 4.340 -0.240 0.000 0.300 343 Q C 0.162 176.228 176.000 0.110 0.000 1.070 343 Q CA -0.288 55.741 55.803 0.377 0.000 0.957 343 Q CB 0.411 29.299 28.738 0.250 0.000 1.131 343 Q HN 0.445 nan 8.270 nan 0.000 0.377 344 L N 3.259 124.368 121.223 -0.190 0.000 2.418 344 L HA 0.500 4.696 4.340 -0.240 0.000 0.265 344 L C -0.882 175.739 176.870 -0.415 0.000 1.143 344 L CA 0.561 54.978 54.840 -0.704 0.000 0.809 344 L CB 1.820 43.000 42.059 -1.465 0.000 1.124 344 L HN 0.582 nan 8.230 nan 0.000 0.456 345 S N 3.589 119.030 115.700 -0.432 0.000 2.626 345 S HA 0.727 5.053 4.470 -0.240 0.000 0.275 345 S C -1.025 173.469 174.600 -0.176 0.000 1.175 345 S CA -0.034 58.022 58.200 -0.241 0.000 0.982 345 S CB 0.559 63.657 63.200 -0.170 0.000 1.093 345 S HN 1.100 nan 8.310 nan 0.000 0.472 346 V N 1.713 121.595 119.914 -0.054 0.000 3.105 346 V HA 1.085 5.061 4.120 -0.240 0.000 0.311 346 V C -0.300 175.888 176.094 0.157 0.000 1.287 346 V CA -0.148 62.212 62.300 0.099 0.000 1.066 346 V CB 1.179 33.079 31.823 0.128 0.000 1.105 346 V HN 1.526 nan 8.190 nan 0.000 0.462 347 S N -1.659 114.200 115.700 0.265 0.000 2.655 347 S HA 0.357 4.683 4.470 -0.240 0.000 0.263 347 S C -0.745 173.967 174.600 0.187 0.000 1.091 347 S CA -0.298 58.025 58.200 0.204 0.000 0.865 347 S CB 0.399 63.675 63.200 0.126 0.000 1.146 347 S HN 1.850 nan 8.310 nan 0.000 0.482 348 N N 0.163 118.935 118.700 0.120 0.000 2.699 348 N HA -0.209 4.387 4.740 -0.240 0.000 0.256 348 N C -0.298 175.196 175.510 -0.026 0.000 0.993 348 N CA 1.140 54.222 53.050 0.054 0.000 0.759 348 N CB -1.552 36.952 38.487 0.029 0.000 0.906 348 N HN 0.766 nan 8.380 nan 0.000 0.541 349 Y N 0.980 121.185 120.300 -0.158 0.000 2.459 349 Y HA 0.243 4.649 4.550 -0.241 0.000 0.349 349 Y C 0.595 176.336 175.900 -0.265 0.000 1.266 349 Y CA 0.308 58.160 58.100 -0.414 0.000 1.483 349 Y CB 0.646 38.873 38.460 -0.389 0.000 1.362 349 Y HN 0.249 nan 8.280 nan 0.000 0.628 350 K N 2.872 122.319 120.400 -1.588 0.000 2.577 350 K HA 0.522 4.698 4.320 -0.240 0.000 0.267 350 K C -1.235 174.664 176.600 -1.169 0.000 0.979 350 K CA 0.123 55.710 56.287 -1.166 0.000 0.942 350 K CB 0.679 32.873 32.500 -0.509 0.000 1.343 350 K HN 1.201 nan 8.250 nan 0.000 0.436 351 G N 1.798 110.065 108.800 -0.888 0.000 2.320 351 G HA2 0.091 3.907 3.960 -0.240 0.000 0.297 351 G HA3 0.091 3.907 3.960 -0.240 0.000 0.297 351 G C -1.318 173.494 174.900 -0.147 0.000 1.344 351 G CA -0.414 44.420 45.100 -0.444 0.000 0.851 351 G HN 0.606 nan 8.290 nan 0.000 0.567 352 N N -0.814 117.810 118.700 -0.127 0.000 2.275 352 N HA 0.423 5.019 4.740 -0.240 0.000 0.236 352 N C 1.100 176.542 175.510 -0.114 0.000 1.154 352 N CA 0.772 53.778 53.050 -0.073 0.000 0.866 352 N CB 1.115 39.525 38.487 -0.128 0.000 1.093 352 N HN 0.843 nan 8.380 nan 0.000 0.515 353 A N -0.066 122.717 122.820 -0.061 0.000 2.197 353 A HA 0.622 4.797 4.320 -0.240 0.000 0.210 353 A C 0.988 178.790 177.584 0.364 0.000 1.180 353 A CA 0.379 52.349 52.037 -0.112 0.000 0.846 353 A CB -0.264 18.477 19.000 -0.430 0.000 0.884 353 A HN 0.642 nan 8.150 nan 0.000 0.487 354 G N -0.000 109.037 108.800 0.396 0.000 3.434 354 G HA2 -0.161 3.654 3.960 -0.240 0.000 0.686 354 G HA3 -0.161 3.654 3.960 -0.240 0.000 0.686 354 G C -0.453 174.547 174.900 0.167 0.000 1.099 354 G CA -0.175 45.092 45.100 0.278 0.000 0.931 354 G HN 0.629 nan 8.290 nan 0.000 0.520 355 N N 1.443 119.845 118.700 -0.496 0.000 2.543 355 N HA 0.349 4.945 4.740 -0.240 0.000 0.289 355 N C 1.603 177.035 175.510 -0.130 0.000 1.223 355 N CA 0.537 53.198 53.050 -0.648 0.000 1.080 355 N CB 0.058 37.839 38.487 -1.177 0.000 1.450 355 N HN 0.903 nan 8.380 nan 0.000 0.501 356 A N 3.692 126.511 122.820 -0.001 0.000 2.072 356 A HA 0.051 4.227 4.320 -0.240 0.000 0.216 356 A C 1.837 179.395 177.584 -0.043 0.000 1.156 356 A CA 0.335 52.243 52.037 -0.215 0.000 0.701 356 A CB 0.011 18.538 19.000 -0.789 0.000 0.816 356 A HN 0.668 nan 8.150 nan 0.000 0.458 357 L N -1.566 119.729 121.223 0.120 0.000 2.270 357 L HA 0.049 4.245 4.340 -0.240 0.000 0.210 357 L C 2.413 179.331 176.870 0.079 0.000 1.104 357 L CA 0.801 55.724 54.840 0.139 0.000 0.804 357 L CB -0.307 41.671 42.059 -0.136 0.000 0.937 357 L HN 0.394 nan 8.230 nan 0.000 0.450 358 M N -1.501 118.165 119.600 0.109 0.000 2.653 358 M HA 0.044 4.380 4.480 -0.240 0.000 0.259 358 M C 1.158 177.456 176.300 -0.004 0.000 1.244 358 M CA 0.775 56.116 55.300 0.069 0.000 1.163 358 M CB 0.466 33.155 32.600 0.148 0.000 1.309 358 M HN 0.063 nan 8.290 nan 0.000 0.509 359 E N 0.450 120.626 120.200 -0.039 0.000 2.498 359 E HA 0.296 4.501 4.350 -0.240 0.000 0.203 359 E C 0.553 177.094 176.600 -0.098 0.000 1.013 359 E CA -0.061 56.299 56.400 -0.067 0.000 0.927 359 E CB 0.803 30.457 29.700 -0.077 0.000 1.012 359 E HN 0.464 nan 8.360 nan 0.000 0.482 360 G N 1.666 110.391 108.800 -0.125 0.000 2.855 360 G HA2 -0.199 3.617 3.960 -0.240 0.000 0.352 360 G HA3 -0.199 3.617 3.960 -0.240 0.000 0.352 360 G C 0.010 174.811 174.900 -0.164 0.000 1.415 360 G CA -0.662 44.339 45.100 -0.165 0.000 0.871 360 G HN 0.378 nan 8.290 nan 0.000 0.543 361 A N -0.140 122.572 122.820 -0.181 0.000 2.511 361 A HA 0.599 4.774 4.320 -0.240 0.000 0.242 361 A C 1.817 179.289 177.584 -0.188 0.000 1.069 361 A CA 1.318 53.249 52.037 -0.177 0.000 0.763 361 A CB 0.256 19.144 19.000 -0.187 0.000 1.001 361 A HN 2.407 nan 8.150 nan 0.000 0.498 362 S N 1.214 116.825 115.700 -0.149 0.000 2.461 362 S HA -0.142 4.184 4.470 -0.240 0.000 0.228 362 S C 1.375 175.828 174.600 -0.245 0.000 1.005 362 S CA 0.978 59.091 58.200 -0.146 0.000 0.942 362 S CB -0.137 63.031 63.200 -0.052 0.000 0.776 362 S HN 0.853 nan 8.310 nan 0.000 0.514 363 Q N 0.834 120.488 119.800 -0.243 0.000 2.403 363 Q HA 0.329 4.524 4.340 -0.240 0.000 0.203 363 Q C 0.461 176.150 176.000 -0.518 0.000 0.932 363 Q CA 0.035 55.665 55.803 -0.288 0.000 0.945 363 Q CB -0.290 28.375 28.738 -0.122 0.000 1.045 363 Q HN 0.516 nan 8.270 nan 0.000 0.511 364 L N 0.445 121.312 121.223 -0.592 0.000 2.332 364 L HA 0.555 4.750 4.340 -0.240 0.000 0.269 364 L C -0.852 175.505 176.870 -0.855 0.000 1.016 364 L CA -1.276 53.232 54.840 -0.554 0.000 0.809 364 L CB 1.182 43.073 42.059 -0.281 0.000 1.280 364 L HN -0.054 nan 8.230 nan 0.000 0.447 365 Y N -1.012 119.264 120.300 -0.039 0.000 2.545 365 Y HA 0.576 4.982 4.550 -0.240 0.000 0.348 365 Y C 0.859 176.737 175.900 -0.036 0.000 1.002 365 Y CA -0.035 58.045 58.100 -0.033 0.000 1.039 365 Y CB 1.723 40.169 38.460 -0.024 0.000 1.271 365 Y HN 0.808 nan 8.280 nan 0.000 0.467 366 G N 1.222 110.097 108.800 0.125 0.000 2.652 366 G HA2 -0.446 3.370 3.960 -0.240 0.000 0.318 366 G HA3 -0.446 3.370 3.960 -0.240 0.000 0.318 366 G C 1.237 176.142 174.900 0.009 0.000 1.295 366 G CA 1.006 46.139 45.100 0.056 0.000 0.999 366 G HN 0.874 nan 8.290 nan 0.000 0.548 367 E N 0.008 120.210 120.200 0.004 0.000 2.164 367 E HA -0.312 3.894 4.350 -0.240 0.000 0.206 367 E C 2.393 178.966 176.600 -0.046 0.000 1.032 367 E CA 2.080 58.469 56.400 -0.018 0.000 0.832 367 E CB -0.201 29.492 29.700 -0.012 0.000 0.742 367 E HN 0.500 nan 8.360 nan 0.000 0.460 368 N N 0.347 119.019 118.700 -0.046 0.000 2.013 368 N HA -0.213 4.383 4.740 -0.240 0.000 0.195 368 N C 1.872 177.312 175.510 -0.116 0.000 1.051 368 N CA 1.452 54.450 53.050 -0.086 0.000 0.851 368 N CB -0.673 37.766 38.487 -0.080 0.000 1.044 368 N HN 0.213 nan 8.380 nan 0.000 0.422 369 R N 0.550 120.980 120.500 -0.117 0.000 2.096 369 R HA -0.104 4.092 4.340 -0.240 0.000 0.240 369 R C 1.719 177.947 176.300 -0.120 0.000 1.139 369 R CA 1.892 57.908 56.100 -0.140 0.000 0.952 369 R CB -0.454 29.763 30.300 -0.138 0.000 0.854 369 R HN 0.180 nan 8.270 nan 0.000 0.436 370 T N 1.784 116.286 114.554 -0.086 0.000 2.803 370 T HA -0.180 4.026 4.350 -0.240 0.000 0.269 370 T C 1.588 176.233 174.700 -0.092 0.000 1.052 370 T CA 1.792 63.847 62.100 -0.075 0.000 1.136 370 T CB -0.169 68.672 68.868 -0.046 0.000 0.864 370 T HN 0.525 nan 8.240 nan 0.000 0.467 371 M N 1.266 120.802 119.600 -0.106 0.000 2.618 371 M HA 0.158 4.494 4.480 -0.240 0.000 0.240 371 M C 1.134 177.343 176.300 -0.153 0.000 1.123 371 M CA 0.725 55.955 55.300 -0.117 0.000 1.060 371 M CB -0.436 32.086 32.600 -0.130 0.000 1.535 371 M HN 0.068 nan 8.290 nan 0.000 0.507 372 T N -0.783 113.659 114.554 -0.186 0.000 3.268 372 T HA 0.520 4.726 4.350 -0.240 0.000 0.258 372 T C -0.126 174.360 174.700 -0.356 0.000 0.966 372 T CA -0.476 61.475 62.100 -0.248 0.000 0.952 372 T CB -0.544 68.188 68.868 -0.227 0.000 1.132 372 T HN 0.359 nan 8.240 nan 0.000 0.536 373 I N 2.057 122.438 120.570 -0.314 0.000 2.362 373 I HA 0.352 4.377 4.170 -0.240 0.000 0.289 373 I C 1.016 176.955 176.117 -0.295 0.000 0.994 373 I CA -1.063 60.065 61.300 -0.286 0.000 1.158 373 I CB 1.442 39.358 38.000 -0.139 0.000 1.315 373 I HN 0.322 nan 8.210 nan 0.000 0.451 374 H N 3.227 122.299 119.070 0.002 0.000 2.415 374 H HA 0.024 4.436 4.556 -0.239 0.000 0.297 374 H C 0.779 176.046 175.328 -0.101 0.000 1.048 374 H CA 0.315 56.354 56.048 -0.016 0.000 1.365 374 H CB -0.045 29.717 29.762 0.001 0.000 1.421 374 H HN 0.489 nan 8.280 nan 0.000 0.533 375 N N 0.765 119.459 118.700 -0.011 0.000 2.359 375 N HA -0.034 4.562 4.740 -0.240 0.000 0.261 375 N C 1.287 176.744 175.510 -0.089 0.000 1.267 375 N CA 1.438 54.443 53.050 -0.076 0.000 0.864 375 N CB 0.219 38.687 38.487 -0.033 0.000 1.063 375 N HN 0.594 nan 8.380 nan 0.000 0.474 376 G N 2.692 111.410 108.800 -0.137 0.000 2.258 376 G HA2 -0.258 3.558 3.960 -0.240 0.000 0.233 376 G HA3 -0.258 3.558 3.960 -0.240 0.000 0.233 376 G C 0.216 174.978 174.900 -0.231 0.000 1.006 376 G CA 0.274 45.280 45.100 -0.157 0.000 0.620 376 G HN 0.556 nan 8.290 nan 0.000 0.511 377 M N 0.546 120.070 119.600 -0.127 0.000 2.240 377 M HA 0.449 4.785 4.480 -0.240 0.000 0.317 377 M C 0.728 177.049 176.300 0.035 0.000 1.087 377 M CA -0.668 54.600 55.300 -0.054 0.000 1.176 377 M CB -0.504 32.182 32.600 0.144 0.000 1.439 377 M HN 0.198 nan 8.290 nan 0.000 0.452 378 Y N -0.425 120.053 120.300 0.297 0.000 2.458 378 Y HA 0.382 4.787 4.550 -0.242 0.000 0.322 378 Y C -0.153 175.982 175.900 0.392 0.000 1.259 378 Y CA -0.717 57.601 58.100 0.363 0.000 1.302 378 Y CB 0.938 39.542 38.460 0.241 0.000 1.314 378 Y HN 0.471 nan 8.280 nan 0.000 0.509 379 F N 1.844 122.051 119.950 0.428 0.000 2.404 379 F HA 0.465 4.851 4.527 -0.235 0.000 0.345 379 F C -0.219 175.748 175.800 0.278 0.000 1.110 379 F CA -0.335 57.685 58.000 0.033 0.000 1.130 379 F CB 0.652 39.577 39.000 -0.125 0.000 1.129 379 F HN 0.423 nan 8.300 nan 0.000 0.500 380 S N 2.668 118.138 115.700 -0.383 0.000 2.549 380 S HA 0.817 5.143 4.470 -0.240 0.000 0.280 380 S C -0.615 173.874 174.600 -0.184 0.000 1.109 380 S CA -0.619 57.571 58.200 -0.016 0.000 0.905 380 S CB 1.667 64.933 63.200 0.110 0.000 1.081 380 S HN 0.762 nan 8.310 nan 0.000 0.477 381 T N -1.049 113.547 114.554 0.070 0.000 2.926 381 T HA 0.485 4.691 4.350 -0.240 0.000 0.289 381 T C 0.812 175.530 174.700 0.029 0.000 1.054 381 T CA -0.655 61.449 62.100 0.007 0.000 1.015 381 T CB 0.398 69.314 68.868 0.080 0.000 1.167 381 T HN 0.913 nan 8.240 nan 0.000 0.526 382 Y N 0.606 120.963 120.300 0.096 0.000 2.465 382 Y HA 0.006 4.412 4.550 -0.240 0.000 0.289 382 Y C 1.192 177.124 175.900 0.053 0.000 1.150 382 Y CA 1.311 59.444 58.100 0.056 0.000 1.293 382 Y CB -0.824 37.667 38.460 0.052 0.000 0.977 382 Y HN 0.686 nan 8.280 nan 0.000 0.556 383 D N -0.388 119.925 120.400 -0.145 0.000 2.501 383 D HA 0.192 4.687 4.640 -0.240 0.000 0.224 383 D C -0.304 175.960 176.300 -0.061 0.000 1.202 383 D CA -0.276 53.705 54.000 -0.031 0.000 0.829 383 D CB 0.010 40.737 40.800 -0.122 0.000 1.023 383 D HN 0.281 nan 8.370 nan 0.000 0.499 384 R N 0.781 121.254 120.500 -0.046 0.000 2.549 384 R HA 0.232 4.428 4.340 -0.240 0.000 0.291 384 R C -2.102 174.171 176.300 -0.047 0.000 1.164 384 R CA -0.393 55.630 56.100 -0.128 0.000 0.973 384 R CB 0.967 31.110 30.300 -0.263 0.000 1.210 384 R HN -0.174 nan 8.270 nan 0.000 0.422 385 D N 2.210 122.575 120.400 -0.060 0.000 2.317 385 D HA 0.317 4.813 4.640 -0.240 0.000 0.234 385 D C -0.488 175.814 176.300 0.003 0.000 1.112 385 D CA -0.036 53.961 54.000 -0.005 0.000 0.840 385 D CB 0.944 41.734 40.800 -0.016 0.000 1.078 385 D HN 0.514 nan 8.370 nan 0.000 0.486 386 N N 2.721 121.470 118.700 0.083 0.000 2.217 386 N HA 0.038 4.633 4.740 -0.240 0.000 0.239 386 N C -0.760 174.896 175.510 0.243 0.000 1.330 386 N CA -0.286 52.841 53.050 0.130 0.000 0.838 386 N CB 0.569 39.147 38.487 0.151 0.000 1.287 386 N HN 0.531 nan 8.380 nan 0.000 0.498 387 D N -0.930 119.603 120.400 0.221 0.000 2.393 387 D HA 0.189 4.685 4.640 -0.240 0.000 0.246 387 D C 1.404 177.856 176.300 0.254 0.000 1.275 387 D CA -0.277 53.884 54.000 0.269 0.000 0.979 387 D CB 0.364 41.334 40.800 0.282 0.000 1.101 387 D HN -0.031 nan 8.370 nan 0.000 0.505 388 G N -1.567 107.377 108.800 0.240 0.000 3.383 388 G HA2 0.009 3.825 3.960 -0.240 0.000 0.251 388 G HA3 0.009 3.825 3.960 -0.240 0.000 0.251 388 G C -0.795 174.247 174.900 0.236 0.000 1.203 388 G CA -0.625 44.592 45.100 0.196 0.000 0.852 388 G HN 0.404 nan 8.290 nan 0.000 0.531 389 W N 1.569 122.901 121.300 0.054 0.000 2.295 389 W HA 0.568 5.083 4.660 -0.241 0.000 0.333 389 W C -1.100 175.434 176.519 0.025 0.000 0.990 389 W CA -2.229 55.134 57.345 0.029 0.000 1.453 389 W CB 0.354 29.822 29.460 0.013 0.000 1.263 389 W HN -0.228 nan 8.180 nan 0.000 0.380 390 L N 6.376 127.785 121.223 0.310 0.000 2.454 390 L HA 0.255 4.451 4.340 -0.240 0.000 0.284 390 L C 0.585 177.471 176.870 0.026 0.000 1.139 390 L CA 0.602 55.517 54.840 0.124 0.000 0.911 390 L CB -0.232 41.895 42.059 0.112 0.000 1.262 390 L HN 0.180 nan 8.230 nan 0.000 0.453 391 T N -0.412 114.067 114.554 -0.124 0.000 2.865 391 T HA 0.503 4.709 4.350 -0.240 0.000 0.294 391 T C 0.934 175.537 174.700 -0.161 0.000 1.119 391 T CA -0.041 61.930 62.100 -0.215 0.000 1.007 391 T CB 1.931 70.481 68.868 -0.530 0.000 1.225 391 T HN 0.531 nan 8.240 nan 0.000 0.515 392 T N -2.756 111.713 114.554 -0.142 0.000 2.969 392 T HA 0.157 4.363 4.350 -0.240 0.000 0.250 392 T C 0.454 175.083 174.700 -0.119 0.000 1.021 392 T CA -0.063 61.975 62.100 -0.103 0.000 1.003 392 T CB 0.003 68.832 68.868 -0.066 0.000 1.040 392 T HN 0.480 nan 8.240 nan 0.000 0.492 393 D N 3.692 123.997 120.400 -0.158 0.000 2.349 393 D HA 0.166 4.661 4.640 -0.240 0.000 0.266 393 D C -1.658 174.537 176.300 -0.174 0.000 1.293 393 D CA -2.068 51.842 54.000 -0.151 0.000 0.926 393 D CB 1.523 42.221 40.800 -0.169 0.000 1.090 393 D HN 0.074 nan 8.370 nan 0.000 0.502 394 P HA -0.105 nan 4.420 nan 0.000 0.222 394 P C 0.911 178.155 177.300 -0.094 0.000 1.142 394 P CA 0.997 64.041 63.100 -0.093 0.000 0.788 394 P CB 0.249 31.918 31.700 -0.051 0.000 0.767 395 R N -0.520 119.921 120.500 -0.098 0.000 2.161 395 R HA 0.067 4.262 4.340 -0.240 0.000 0.213 395 R C 0.798 177.016 176.300 -0.137 0.000 1.055 395 R CA 0.620 56.682 56.100 -0.063 0.000 0.996 395 R CB -0.148 30.147 30.300 -0.009 0.000 0.901 395 R HN 0.172 nan 8.270 nan 0.000 0.456 396 K N 2.403 122.613 120.400 -0.317 0.000 2.333 396 K HA 0.106 4.281 4.320 -0.240 0.000 0.241 396 K C -0.555 175.578 176.600 -0.778 0.000 1.193 396 K CA 0.113 55.984 56.287 -0.695 0.000 1.142 396 K CB 0.452 32.273 32.500 -1.131 0.000 1.731 396 K HN 0.164 nan 8.250 nan 0.000 0.344 397 Q N 0.125 119.772 119.800 -0.255 0.000 2.375 397 Q HA 0.210 4.406 4.340 -0.240 0.000 0.271 397 Q C 0.388 176.445 176.000 0.094 0.000 1.074 397 Q CA -0.784 54.995 55.803 -0.040 0.000 0.808 397 Q CB 1.758 30.466 28.738 -0.050 0.000 1.327 397 Q HN 0.340 nan 8.270 nan 0.000 0.441 398 c N 0.352 119.023 118.600 0.119 0.000 2.413 398 c HA -0.154 4.271 4.570 -0.240 0.000 0.276 398 c C 2.761 176.483 174.090 -0.613 0.000 1.248 398 c CA 1.484 57.661 56.329 -0.253 0.000 1.742 398 c CB -0.510 41.742 42.510 -0.429 0.000 2.017 398 c HN 0.988 nan 8.230 nan 0.000 0.481 399 S N 0.074 115.529 115.700 -0.408 0.000 2.368 399 S HA -0.169 4.157 4.470 -0.240 0.000 0.225 399 S C 1.919 176.504 174.600 -0.026 0.000 1.030 399 S CA 1.457 59.585 58.200 -0.120 0.000 0.999 399 S CB -0.197 63.067 63.200 0.106 0.000 0.844 399 S HN 0.647 nan 8.310 nan 0.000 0.459 400 K N 0.363 120.736 120.400 -0.045 0.000 2.103 400 K HA -0.012 4.164 4.320 -0.240 0.000 0.204 400 K C 2.122 178.533 176.600 -0.316 0.000 1.052 400 K CA 1.307 57.538 56.287 -0.094 0.000 0.945 400 K CB -0.065 32.382 32.500 -0.087 0.000 0.722 400 K HN 0.516 nan 8.250 nan 0.000 0.443 401 E N 0.507 120.550 120.200 -0.262 0.000 2.170 401 E HA -0.078 4.128 4.350 -0.240 0.000 0.191 401 E C 0.601 177.158 176.600 -0.071 0.000 0.981 401 E CA 0.669 56.912 56.400 -0.263 0.000 0.830 401 E CB 0.198 29.887 29.700 -0.018 0.000 0.775 401 E HN 0.258 nan 8.360 nan 0.000 0.470 402 D N 0.011 120.371 120.400 -0.068 0.000 2.388 402 D HA 0.093 4.589 4.640 -0.240 0.000 0.221 402 D C 0.761 177.142 176.300 0.135 0.000 1.133 402 D CA 0.252 54.293 54.000 0.069 0.000 0.831 402 D CB 0.719 41.579 40.800 0.101 0.000 0.962 402 D HN 0.220 nan 8.370 nan 0.000 0.502 403 G N 0.672 109.537 108.800 0.108 0.000 2.258 403 G HA2 -0.148 3.668 3.960 -0.240 0.000 0.274 403 G HA3 -0.148 3.668 3.960 -0.240 0.000 0.274 403 G C 0.618 175.650 174.900 0.220 0.000 1.021 403 G CA 0.368 45.560 45.100 0.154 0.000 0.798 403 G HN 0.687 nan 8.290 nan 0.000 0.507 404 G N -2.184 106.775 108.800 0.265 0.000 2.550 404 G HA2 0.755 4.571 3.960 -0.240 0.000 0.293 404 G HA3 0.755 4.571 3.960 -0.240 0.000 0.293 404 G C -0.089 174.856 174.900 0.075 0.000 1.402 404 G CA 0.055 45.307 45.100 0.254 0.000 0.784 404 G HN 1.347 nan 8.290 nan 0.000 0.482 405 G N -0.944 107.622 108.800 -0.389 0.000 2.338 405 G HA2 0.574 4.390 3.960 -0.240 0.000 0.298 405 G HA3 0.574 4.390 3.960 -0.240 0.000 0.298 405 G C -0.790 173.461 174.900 -1.080 0.000 1.140 405 G CA -0.408 43.979 45.100 -1.189 0.000 0.860 405 G HN 0.741 nan 8.290 nan 0.000 0.470 406 W N 2.540 122.709 121.300 -1.885 0.000 2.929 406 W HA 0.247 4.761 4.660 -0.244 0.000 0.363 406 W C -1.311 174.392 176.519 -1.360 0.000 1.168 406 W CA -1.199 55.212 57.345 -1.558 0.000 1.163 406 W CB 1.018 29.617 29.460 -1.436 0.000 1.455 406 W HN 0.445 nan 8.180 nan 0.000 0.568 407 W N 4.295 124.829 121.300 -1.276 0.000 1.518 407 W HA 0.172 4.685 4.660 -0.246 0.000 0.426 407 W C -0.751 175.636 176.519 -0.220 0.000 0.675 407 W CA -0.304 56.668 57.345 -0.622 0.000 1.936 407 W CB -0.931 28.163 29.460 -0.611 0.000 1.749 407 W HN 0.052 nan 8.180 nan 0.000 0.247 408 Y N 1.680 122.078 120.300 0.164 0.000 2.411 408 Y HA -0.071 4.336 4.550 -0.238 0.000 0.333 408 Y C 1.155 177.197 175.900 0.236 0.000 1.186 408 Y CA 0.802 59.090 58.100 0.313 0.000 1.381 408 Y CB 0.417 39.008 38.460 0.219 0.000 1.273 408 Y HN 0.213 nan 8.280 nan 0.000 0.546 409 N N 1.382 120.309 118.700 0.378 0.000 1.968 409 N HA 0.115 4.710 4.740 -0.240 0.000 0.151 409 N C 0.203 175.792 175.510 0.131 0.000 1.344 409 N CA -0.205 52.954 53.050 0.182 0.000 1.057 409 N CB 0.183 38.697 38.487 0.044 0.000 1.232 409 N HN 0.438 nan 8.380 nan 0.000 0.355 410 R N -0.009 120.490 120.500 -0.001 0.000 3.541 410 R HA 0.407 4.603 4.340 -0.240 0.000 0.277 410 R C -0.477 175.700 176.300 -0.206 0.000 1.539 410 R CA 0.270 56.279 56.100 -0.151 0.000 1.338 410 R CB -1.460 28.713 30.300 -0.213 0.000 1.343 410 R HN 0.592 nan 8.270 nan 0.000 0.623 411 c N -1.931 116.670 118.600 0.002 0.000 2.764 411 c HA -0.178 4.248 4.570 -0.240 0.000 0.155 411 c C -0.342 173.990 174.090 0.403 0.000 1.151 411 c CA 0.453 56.863 56.329 0.135 0.000 1.121 411 c CB -1.415 41.024 42.510 -0.119 0.000 3.217 411 c HN 0.831 nan 8.230 nan 0.000 0.995 412 H N -0.144 119.025 119.070 0.165 0.000 2.967 412 H HA 0.598 5.011 4.556 -0.239 0.000 0.318 412 H C -0.243 175.115 175.328 0.050 0.000 1.375 412 H CA 0.126 56.322 56.048 0.248 0.000 1.132 412 H CB 1.184 31.270 29.762 0.538 0.000 1.848 412 H HN 1.258 nan 8.280 nan 0.000 0.524 413 A N 0.705 123.686 122.820 0.268 0.000 2.211 413 A HA 0.657 4.833 4.320 -0.240 0.000 0.208 413 A C 0.518 178.175 177.584 0.121 0.000 1.250 413 A CA 0.612 52.679 52.037 0.051 0.000 0.935 413 A CB 0.274 19.197 19.000 -0.128 0.000 0.982 413 A HN 0.994 nan 8.150 nan 0.000 0.490 414 A N 0.106 123.127 122.820 0.336 0.000 2.374 414 A HA 0.654 4.830 4.320 -0.240 0.000 0.305 414 A C -0.933 176.384 177.584 -0.444 0.000 1.053 414 A CA -0.489 51.456 52.037 -0.152 0.000 0.726 414 A CB 0.689 19.358 19.000 -0.551 0.000 1.229 414 A HN 0.085 nan 8.150 nan 0.000 0.431 415 N N 2.692 121.016 118.700 -0.626 0.000 2.723 415 N HA 0.367 4.962 4.740 -0.240 0.000 0.290 415 N C -2.396 172.698 175.510 -0.694 0.000 1.882 415 N CA -1.820 50.649 53.050 -0.967 0.000 0.851 415 N CB 1.163 39.047 38.487 -1.006 0.000 1.234 415 N HN 0.217 nan 8.380 nan 0.000 0.491 416 P HA -0.042 nan 4.420 nan 0.000 0.218 416 P C 0.182 177.243 177.300 -0.399 0.000 1.148 416 P CA 1.085 63.911 63.100 -0.456 0.000 0.822 416 P CB 0.283 31.749 31.700 -0.391 0.000 0.784 417 N N -0.846 117.563 118.700 -0.485 0.000 2.322 417 N HA 0.101 4.697 4.740 -0.240 0.000 0.216 417 N C 1.202 176.652 175.510 -0.100 0.000 1.144 417 N CA 0.181 53.111 53.050 -0.201 0.000 0.830 417 N CB -0.386 38.141 38.487 0.067 0.000 1.034 417 N HN 0.084 nan 8.380 nan 0.000 0.484 418 G N 0.332 109.024 108.800 -0.180 0.000 2.597 418 G HA2 0.080 3.896 3.960 -0.240 0.000 0.194 418 G HA3 0.080 3.896 3.960 -0.240 0.000 0.194 418 G C 0.033 174.943 174.900 0.016 0.000 1.625 418 G CA -0.179 44.884 45.100 -0.062 0.000 1.050 418 G HN 0.207 nan 8.290 nan 0.000 0.531 419 R N -1.774 118.732 120.500 0.009 0.000 2.599 419 R HA 0.258 4.454 4.340 -0.240 0.000 0.295 419 R C -1.514 174.760 176.300 -0.043 0.000 0.963 419 R CA -0.677 55.407 56.100 -0.026 0.000 0.883 419 R CB 1.991 32.192 30.300 -0.164 0.000 1.171 419 R HN 0.489 nan 8.270 nan 0.000 0.450 420 Y N 3.436 123.688 120.300 -0.080 0.000 2.530 420 Y HA 0.094 4.499 4.550 -0.241 0.000 0.340 420 Y C -0.789 175.106 175.900 -0.009 0.000 1.247 420 Y CA 0.006 58.117 58.100 0.017 0.000 1.727 420 Y CB -0.131 38.393 38.460 0.106 0.000 1.613 420 Y HN 0.457 nan 8.280 nan 0.000 0.464 421 Y N 3.543 123.725 120.300 -0.197 0.000 2.377 421 Y HA -0.033 4.372 4.550 -0.241 0.000 0.330 421 Y C 0.410 176.167 175.900 -0.238 0.000 1.108 421 Y CA -0.373 57.612 58.100 -0.191 0.000 1.308 421 Y CB 0.388 38.612 38.460 -0.394 0.000 1.216 421 Y HN 0.537 nan 8.280 nan 0.000 0.518 422 W N 3.422 124.633 121.300 -0.149 0.000 2.202 422 W HA 0.361 4.876 4.660 -0.242 0.000 0.332 422 W C 0.794 176.812 176.519 -0.835 0.000 1.263 422 W CA 0.750 57.859 57.345 -0.393 0.000 1.223 422 W CB 1.212 30.601 29.460 -0.118 0.000 1.128 422 W HN 0.811 nan 8.180 nan 0.000 0.573 423 G N 2.160 109.653 108.800 -2.178 0.000 2.284 423 G HA2 -0.234 3.582 3.960 -0.240 0.000 0.247 423 G HA3 -0.234 3.582 3.960 -0.240 0.000 0.247 423 G C 0.985 174.890 174.900 -1.658 0.000 1.012 423 G CA 0.869 45.033 45.100 -1.561 0.000 0.618 423 G HN 1.834 nan 8.290 nan 0.000 0.521 424 G N -1.606 106.148 108.800 -1.743 0.000 2.812 424 G HA2 -0.126 3.689 3.960 -0.240 0.000 0.219 424 G HA3 -0.126 3.689 3.960 -0.240 0.000 0.219 424 G C 0.536 174.840 174.900 -0.992 0.000 1.275 424 G CA 0.972 45.212 45.100 -1.434 0.000 0.769 424 G HN 1.783 nan 8.290 nan 0.000 0.527 425 T N 2.173 116.390 114.554 -0.561 0.000 2.832 425 T HA 0.596 4.802 4.350 -0.240 0.000 0.296 425 T C -0.358 174.317 174.700 -0.041 0.000 0.968 425 T CA 0.856 62.851 62.100 -0.175 0.000 1.107 425 T CB 0.981 69.815 68.868 -0.056 0.000 0.916 425 T HN 1.135 nan 8.240 nan 0.000 0.517 426 Y N -0.076 120.109 120.300 -0.192 0.000 2.597 426 Y HA 0.735 5.141 4.550 -0.240 0.000 0.340 426 Y C -0.632 175.253 175.900 -0.025 0.000 1.097 426 Y CA -1.619 56.350 58.100 -0.219 0.000 1.037 426 Y CB 0.867 38.923 38.460 -0.673 0.000 1.305 426 Y HN 0.617 nan 8.280 nan 0.000 0.463 427 S N 1.704 117.304 115.700 -0.166 0.000 2.600 427 S HA 0.299 4.625 4.470 -0.240 0.000 0.300 427 S C 0.605 174.953 174.600 -0.420 0.000 1.087 427 S CA -0.561 57.376 58.200 -0.438 0.000 0.965 427 S CB 1.014 63.943 63.200 -0.451 0.000 1.089 427 S HN 1.280 nan 8.310 nan 0.000 0.496 428 W N 2.226 123.062 121.300 -0.773 0.000 2.313 428 W HA -0.180 4.336 4.660 -0.241 0.000 0.293 428 W C 0.252 176.745 176.519 -0.043 0.000 1.216 428 W CA 1.850 58.992 57.345 -0.339 0.000 1.223 428 W CB -1.205 27.964 29.460 -0.485 0.000 1.138 428 W HN 0.824 nan 8.180 nan 0.000 0.535 429 D N 0.334 119.823 120.400 -1.519 0.000 2.352 429 D HA -0.074 4.422 4.640 -0.240 0.000 0.232 429 D C 1.688 177.710 176.300 -0.462 0.000 1.055 429 D CA 0.487 53.724 54.000 -1.271 0.000 0.891 429 D CB -0.619 39.298 40.800 -1.471 0.000 0.897 429 D HN 0.304 nan 8.370 nan 0.000 0.529 430 M N -0.030 119.455 119.600 -0.191 0.000 2.449 430 M HA 0.238 4.574 4.480 -0.240 0.000 0.262 430 M C 0.850 177.291 176.300 0.235 0.000 1.152 430 M CA -0.114 55.221 55.300 0.058 0.000 1.104 430 M CB 0.936 33.645 32.600 0.183 0.000 1.416 430 M HN -0.042 nan 8.290 nan 0.000 0.519 431 A N 0.900 123.901 122.820 0.303 0.000 2.388 431 A HA 0.215 4.391 4.320 -0.240 0.000 0.257 431 A C 1.063 178.808 177.584 0.268 0.000 1.095 431 A CA -0.324 51.958 52.037 0.409 0.000 0.791 431 A CB 0.504 19.833 19.000 0.548 0.000 1.029 431 A HN 0.173 nan 8.150 nan 0.000 0.489 432 K N 0.827 121.382 120.400 0.258 0.000 2.034 432 K HA -0.196 3.980 4.320 -0.240 0.000 0.214 432 K C 0.423 177.054 176.600 0.051 0.000 1.051 432 K CA 2.161 58.541 56.287 0.155 0.000 0.931 432 K CB -0.240 32.423 32.500 0.271 0.000 0.715 432 K HN 0.873 nan 8.250 nan 0.000 0.446 433 H N -1.558 117.621 119.070 0.181 0.000 2.469 433 H HA 0.252 4.664 4.556 -0.240 0.000 0.286 433 H C 0.785 176.265 175.328 0.253 0.000 1.106 433 H CA 0.315 56.475 56.048 0.186 0.000 1.055 433 H CB 0.527 30.385 29.762 0.161 0.000 1.618 433 H HN 0.443 nan 8.280 nan 0.000 0.559 434 G N 1.234 110.267 108.800 0.389 0.000 2.200 434 G HA2 -0.364 3.452 3.960 -0.240 0.000 0.267 434 G HA3 -0.364 3.452 3.960 -0.240 0.000 0.267 434 G C 0.838 176.067 174.900 0.548 0.000 0.993 434 G CA 1.047 46.440 45.100 0.489 0.000 0.701 434 G HN 0.645 nan 8.290 nan 0.000 0.524 435 T N -2.199 112.651 114.554 0.493 0.000 2.910 435 T HA 0.534 4.739 4.350 -0.240 0.000 0.279 435 T C 0.067 175.038 174.700 0.452 0.000 0.989 435 T CA 0.133 62.495 62.100 0.437 0.000 0.968 435 T CB 1.601 70.631 68.868 0.271 0.000 1.135 435 T HN 0.326 nan 8.240 nan 0.000 0.562 436 D N 0.713 121.188 120.400 0.126 0.000 2.522 436 D HA 0.147 4.642 4.640 -0.240 0.000 0.218 436 D C 0.053 176.480 176.300 0.211 0.000 1.149 436 D CA -0.677 53.228 54.000 -0.158 0.000 0.981 436 D CB 0.114 40.476 40.800 -0.730 0.000 1.041 436 D HN 0.683 nan 8.370 nan 0.000 0.518 437 D N 0.409 121.002 120.400 0.322 0.000 2.342 437 D HA 0.123 4.619 4.640 -0.240 0.000 0.221 437 D C 0.951 177.359 176.300 0.179 0.000 1.101 437 D CA -0.577 53.574 54.000 0.252 0.000 0.837 437 D CB -0.080 40.877 40.800 0.263 0.000 0.938 437 D HN 0.302 nan 8.370 nan 0.000 0.508 438 G N 0.283 109.143 108.800 0.101 0.000 2.553 438 G HA2 0.420 4.235 3.960 -0.240 0.000 0.278 438 G HA3 0.420 4.235 3.960 -0.240 0.000 0.278 438 G C 0.021 174.901 174.900 -0.033 0.000 1.349 438 G CA -0.890 44.191 45.100 -0.032 0.000 1.037 438 G HN 0.245 nan 8.290 nan 0.000 0.508 439 I N 0.916 121.459 120.570 -0.045 0.000 2.260 439 I HA 0.175 4.201 4.170 -0.240 0.000 0.297 439 I C -0.388 175.751 176.117 0.038 0.000 1.143 439 I CA -0.055 61.211 61.300 -0.057 0.000 1.271 439 I CB 0.533 38.496 38.000 -0.062 0.000 1.461 439 I HN -0.159 nan 8.210 nan 0.000 0.530 440 V N 6.018 125.943 119.914 0.019 0.000 2.513 440 V HA 0.339 4.315 4.120 -0.240 0.000 0.299 440 V C -0.583 175.647 176.094 0.227 0.000 1.035 440 V CA -0.619 61.760 62.300 0.132 0.000 0.889 440 V CB 2.466 34.361 31.823 0.119 0.000 0.988 440 V HN 0.681 nan 8.190 nan 0.000 0.440 441 W N 6.201 127.579 121.300 0.131 0.000 2.492 441 W HA 0.332 4.848 4.660 -0.240 0.000 0.287 441 W C 0.485 177.114 176.519 0.184 0.000 1.008 441 W CA -0.687 56.765 57.345 0.178 0.000 1.557 441 W CB 1.610 31.216 29.460 0.244 0.000 1.419 441 W HN 0.656 nan 8.180 nan 0.000 0.408 442 M N 1.980 121.594 119.600 0.022 0.000 2.110 442 M HA -0.327 4.009 4.480 -0.240 0.000 0.257 442 M C 1.558 177.893 176.300 0.058 0.000 1.071 442 M CA 2.187 57.489 55.300 0.003 0.000 1.096 442 M CB -0.492 32.058 32.600 -0.082 0.000 1.300 442 M HN 0.322 nan 8.290 nan 0.000 0.411 443 N N -1.401 117.311 118.700 0.019 0.000 2.659 443 N HA -0.214 4.382 4.740 -0.240 0.000 0.194 443 N C 1.055 176.778 175.510 0.354 0.000 1.140 443 N CA 0.916 54.043 53.050 0.128 0.000 0.936 443 N CB -0.026 38.513 38.487 0.086 0.000 0.970 443 N HN 0.530 nan 8.380 nan 0.000 0.449 444 W N 0.500 121.923 121.300 0.204 0.000 4.011 444 W HA 0.253 4.769 4.660 -0.239 0.000 0.213 444 W C 0.935 177.493 176.519 0.065 0.000 1.060 444 W CA 0.415 57.861 57.345 0.168 0.000 1.775 444 W CB 0.428 30.034 29.460 0.242 0.000 0.793 444 W HN -0.338 nan 8.180 nan 0.000 0.863 445 K N 0.667 121.007 120.400 -0.101 0.000 2.447 445 K HA 0.424 4.600 4.320 -0.240 0.000 0.205 445 K C 0.530 177.055 176.600 -0.124 0.000 1.059 445 K CA 0.691 56.757 56.287 -0.367 0.000 1.065 445 K CB 1.167 33.280 32.500 -0.646 0.000 0.885 445 K HN 0.208 nan 8.250 nan 0.000 0.545 446 G N 1.028 109.808 108.800 -0.032 0.000 2.698 446 G HA2 -0.255 3.561 3.960 -0.240 0.000 0.225 446 G HA3 -0.255 3.561 3.960 -0.240 0.000 0.225 446 G C 0.481 175.321 174.900 -0.100 0.000 1.345 446 G CA -0.089 44.986 45.100 -0.042 0.000 0.871 446 G HN 0.021 nan 8.290 nan 0.000 0.540 447 S N -0.819 114.713 115.700 -0.281 0.000 2.458 447 S HA 0.085 4.411 4.470 -0.240 0.000 0.223 447 S C 1.037 175.029 174.600 -1.014 0.000 1.019 447 S CA 1.571 59.385 58.200 -0.643 0.000 0.937 447 S CB -0.069 62.588 63.200 -0.905 0.000 0.788 447 S HN 0.478 nan 8.310 nan 0.000 0.511 448 W N 1.197 122.396 121.300 -0.167 0.000 3.121 448 W HA 0.477 4.994 4.660 -0.239 0.000 0.441 448 W C -0.264 176.144 176.519 -0.185 0.000 0.878 448 W CA -0.671 56.373 57.345 -0.502 0.000 2.101 448 W CB -0.233 28.953 29.460 -0.457 0.000 1.067 448 W HN 0.129 nan 8.180 nan 0.000 0.834 449 Y N 0.464 120.782 120.300 0.031 0.000 2.433 449 Y HA 0.503 4.908 4.550 -0.241 0.000 0.337 449 Y C -0.477 175.526 175.900 0.172 0.000 1.026 449 Y CA -1.199 56.966 58.100 0.108 0.000 1.037 449 Y CB 1.821 40.265 38.460 -0.027 0.000 1.245 449 Y HN -0.276 nan 8.280 nan 0.000 0.443 450 S N 6.274 121.862 115.700 -0.187 0.000 2.456 450 S HA 0.498 4.824 4.470 -0.240 0.000 0.316 450 S C -0.513 174.088 174.600 0.002 0.000 1.089 450 S CA -0.643 57.506 58.200 -0.085 0.000 1.101 450 S CB 0.240 63.314 63.200 -0.210 0.000 0.995 450 S HN 0.688 nan 8.310 nan 0.000 0.468 451 M N 4.037 123.729 119.600 0.154 0.000 2.252 451 M HA 0.165 4.501 4.480 -0.240 0.000 0.329 451 M C 1.353 177.666 176.300 0.022 0.000 1.101 451 M CA 0.486 55.907 55.300 0.201 0.000 1.117 451 M CB 0.324 33.029 32.600 0.175 0.000 1.563 451 M HN 0.739 nan 8.290 nan 0.000 0.445 452 K N 1.626 121.864 120.400 -0.269 0.000 2.186 452 K HA 0.051 4.226 4.320 -0.240 0.000 0.202 452 K C -0.292 176.113 176.600 -0.324 0.000 1.052 452 K CA 1.135 56.910 56.287 -0.853 0.000 0.965 452 K CB 0.459 31.866 32.500 -1.821 0.000 0.746 452 K HN 0.546 nan 8.250 nan 0.000 0.457 453 K N 0.368 120.652 120.400 -0.194 0.000 2.422 453 K HA 0.360 4.535 4.320 -0.240 0.000 0.251 453 K C -1.491 175.063 176.600 -0.076 0.000 0.933 453 K CA -0.915 55.308 56.287 -0.106 0.000 0.798 453 K CB 2.127 34.539 32.500 -0.148 0.000 1.238 453 K HN -0.068 nan 8.250 nan 0.000 0.428 454 M N 1.272 120.826 119.600 -0.077 0.000 2.325 454 M HA 0.349 4.685 4.480 -0.240 0.000 0.285 454 M C -1.932 174.298 176.300 -0.117 0.000 1.119 454 M CA -0.053 55.189 55.300 -0.096 0.000 0.959 454 M CB 2.137 34.699 32.600 -0.064 0.000 1.737 454 M HN 0.642 nan 8.290 nan 0.000 0.486 455 S N 4.040 119.655 115.700 -0.142 0.000 2.596 455 S HA 0.924 5.250 4.470 -0.240 0.000 0.270 455 S C -1.195 173.326 174.600 -0.131 0.000 1.155 455 S CA -1.026 57.088 58.200 -0.143 0.000 0.827 455 S CB 1.806 64.898 63.200 -0.180 0.000 1.130 455 S HN 0.821 nan 8.310 nan 0.000 0.467 456 M N 1.489 121.021 119.600 -0.114 0.000 2.124 456 M HA 0.458 4.794 4.480 -0.240 0.000 0.280 456 M C -1.304 174.922 176.300 -0.123 0.000 0.954 456 M CA -0.355 54.882 55.300 -0.105 0.000 0.958 456 M CB 2.333 34.940 32.600 0.010 0.000 1.611 456 M HN 0.624 nan 8.290 nan 0.000 0.449 457 K N 4.064 124.378 120.400 -0.143 0.000 2.259 457 K HA 0.849 5.024 4.320 -0.240 0.000 0.249 457 K C -0.861 175.838 176.600 0.166 0.000 0.942 457 K CA -0.782 55.509 56.287 0.007 0.000 0.816 457 K CB 2.706 35.171 32.500 -0.058 0.000 1.155 457 K HN 0.717 nan 8.250 nan 0.000 0.428 458 I N -1.815 118.921 120.570 0.276 0.000 2.892 458 I HA 0.647 4.673 4.170 -0.240 0.000 0.306 458 I C -1.179 174.997 176.117 0.099 0.000 1.078 458 I CA -0.859 60.572 61.300 0.218 0.000 1.032 458 I CB 2.223 40.263 38.000 0.068 0.000 1.229 458 I HN 0.516 nan 8.210 nan 0.000 0.435 459 K N 4.068 124.376 120.400 -0.152 0.000 2.562 459 K HA 0.573 4.748 4.320 -0.240 0.000 0.267 459 K C -3.032 173.390 176.600 -0.298 0.000 0.938 459 K CA -1.464 54.535 56.287 -0.479 0.000 0.840 459 K CB 2.770 34.456 32.500 -1.357 0.000 1.390 459 K HN 0.350 nan 8.250 nan 0.000 0.428 460 P HA 0.037 nan 4.420 nan 0.000 0.268 460 P C -1.630 175.540 177.300 -0.216 0.000 1.205 460 P CA -0.035 62.940 63.100 -0.208 0.000 0.771 460 P CB 0.195 31.740 31.700 -0.257 0.000 0.858 461 Y N 2.842 122.979 120.300 -0.271 0.000 2.549 461 Y HA 0.560 4.964 4.550 -0.244 0.000 0.339 461 Y C -1.160 174.652 175.900 -0.147 0.000 1.053 461 Y CA -1.410 56.564 58.100 -0.211 0.000 1.105 461 Y CB 1.206 39.634 38.460 -0.053 0.000 1.258 461 Y HN 0.259 nan 8.280 nan 0.000 0.478 462 F N 5.735 125.288 119.950 -0.661 0.000 2.443 462 F HA 0.352 4.740 4.527 -0.232 0.000 0.369 462 F C -2.155 173.077 175.800 -0.948 0.000 1.090 462 F CA -2.347 55.309 58.000 -0.573 0.000 1.129 462 F CB 1.190 39.996 39.000 -0.323 0.000 1.367 462 F HN 0.360 nan 8.300 nan 0.000 0.465 463 P HA -0.020 nan 4.420 nan 0.000 0.257 463 P C -0.556 176.641 177.300 -0.171 0.000 1.227 463 P CA 0.358 63.246 63.100 -0.353 0.000 0.981 463 P CB 0.169 31.851 31.700 -0.032 0.000 1.044 464 D N 0.000 120.309 120.400 -0.152 0.000 6.856 464 D HA 0.000 4.496 4.640 -0.240 0.000 0.175 464 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 464 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 464 D HN 0.000 nan 8.370 nan 0.000 0.683