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 3d8t_1_A DATA FIRST_RESID -1 DATA SEQUENCE TXMRIAYAGL RRKEEFKALA EKLGFTPLLF PVQATEKVPV PEYRDQVREL DATA SEQUENCE AQGVDLFLAT TGVGVRDLLE AGKALGLDLE GPLAKAFRLA RGAKAARALK DATA SEQUENCE EAGLPPHAVG DGTSKSLLPL LPQGRGVAAL QLYGKPLPLL ENALAERGYR DATA SEQUENCE VLPLMPYRHL PDPEGILRLE EAVLRGEVDA LAFVAAIQVE FLFEGAKDPK DATA SEQUENCE ALREALNTRV KALAVGRVTA DALREWGVKP FYVDETERLG SLLQGFKRAL DATA SEQUENCE QKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 T HA 0.000 nan 4.350 nan 0.000 0.228 -1 T C 0.000 174.786 174.700 0.144 0.000 1.109 -1 T CA 0.000 62.151 62.100 0.085 0.000 1.349 -1 T CB 0.000 68.896 68.868 0.047 0.000 0.612 2 R N 3.116 123.697 120.500 0.134 0.000 2.204 2 R HA 0.700 5.019 4.340 -0.035 0.000 0.341 2 R C -0.445 175.905 176.300 0.083 0.000 1.035 2 R CA -0.208 55.960 56.100 0.113 0.000 0.887 2 R CB 0.754 31.110 30.300 0.095 0.000 1.114 2 R HN 0.518 nan 8.270 nan 0.000 0.473 3 I N 2.660 123.292 120.570 0.104 0.000 2.328 3 I HA 0.324 4.473 4.170 -0.035 0.000 0.287 3 I C 0.284 176.542 176.117 0.235 0.000 1.012 3 I CA -0.738 60.617 61.300 0.091 0.000 1.195 3 I CB 1.696 39.712 38.000 0.026 0.000 1.350 3 I HN 0.588 nan 8.210 nan 0.000 0.464 4 A N 6.675 129.555 122.820 0.100 0.000 2.327 4 A HA 0.407 4.706 4.320 -0.035 0.000 0.283 4 A C -1.191 176.330 177.584 -0.103 0.000 1.127 4 A CA -0.147 51.958 52.037 0.113 0.000 0.810 4 A CB 0.399 19.486 19.000 0.146 0.000 1.066 4 A HN 0.703 nan 8.150 nan 0.000 0.492 5 Y N 1.969 122.029 120.300 -0.400 0.000 2.341 5 Y HA 0.489 5.019 4.550 -0.032 0.000 0.338 5 Y C 0.663 176.341 175.900 -0.371 0.000 0.965 5 Y CA -0.256 57.435 58.100 -0.682 0.000 1.108 5 Y CB 1.803 39.423 38.460 -1.400 0.000 1.180 5 Y HN 0.671 nan 8.280 nan 0.000 0.458 6 A N 4.163 126.507 122.820 -0.794 0.000 2.308 6 A HA 0.343 4.642 4.320 -0.035 0.000 0.217 6 A C 0.968 178.211 177.584 -0.568 0.000 1.216 6 A CA 0.387 52.112 52.037 -0.521 0.000 0.864 6 A CB -0.575 18.170 19.000 -0.425 0.000 0.902 6 A HN 0.866 nan 8.150 nan 0.000 0.499 7 G N -1.267 106.836 108.800 -1.162 0.000 2.539 7 G HA2 0.406 4.345 3.960 -0.035 0.000 0.258 7 G HA3 0.406 4.345 3.960 -0.035 0.000 0.258 7 G C 0.481 175.233 174.900 -0.245 0.000 1.202 7 G CA -0.378 44.289 45.100 -0.721 0.000 0.851 7 G HN 0.115 nan 8.290 nan 0.000 0.556 8 L N -0.230 120.958 121.223 -0.059 0.000 2.249 8 L HA 0.320 4.639 4.340 -0.035 0.000 0.207 8 L C 1.754 178.680 176.870 0.093 0.000 1.090 8 L CA 0.933 55.791 54.840 0.030 0.000 0.802 8 L CB -0.338 41.747 42.059 0.042 0.000 0.947 8 L HN 0.446 nan 8.230 nan 0.000 0.453 9 R N -0.993 119.581 120.500 0.125 0.000 2.758 9 R HA 0.494 4.813 4.340 -0.035 0.000 0.265 9 R C -0.012 176.415 176.300 0.211 0.000 1.016 9 R CA -0.862 55.321 56.100 0.138 0.000 1.040 9 R CB 0.880 31.239 30.300 0.099 0.000 1.152 9 R HN -0.105 nan 8.270 nan 0.000 0.503 10 R N 0.109 120.686 120.500 0.128 0.000 3.875 10 R HA -0.230 4.089 4.340 -0.035 0.000 0.321 10 R C 0.535 176.841 176.300 0.010 0.000 1.196 10 R CA 1.047 57.194 56.100 0.078 0.000 0.868 10 R CB -1.585 28.766 30.300 0.086 0.000 1.333 10 R HN 0.630 nan 8.270 nan 0.000 0.522 11 K N 0.798 121.243 120.400 0.074 0.000 2.063 11 K HA -0.172 4.127 4.320 -0.035 0.000 0.208 11 K C 1.498 178.120 176.600 0.036 0.000 1.048 11 K CA 1.551 57.870 56.287 0.053 0.000 0.928 11 K CB -0.023 32.541 32.500 0.107 0.000 0.713 11 K HN 0.292 nan 8.250 nan 0.000 0.442 12 E N 0.751 120.967 120.200 0.026 0.000 2.107 12 E HA -0.186 4.143 4.350 -0.035 0.000 0.191 12 E C 1.966 178.562 176.600 -0.007 0.000 0.982 12 E CA 0.817 57.223 56.400 0.011 0.000 0.809 12 E CB -0.015 29.690 29.700 0.010 0.000 0.756 12 E HN 0.415 nan 8.360 nan 0.000 0.459 13 E N 0.291 120.489 120.200 -0.004 0.000 2.077 13 E HA -0.198 4.131 4.350 -0.035 0.000 0.193 13 E C 1.972 178.552 176.600 -0.033 0.000 0.989 13 E CA 0.761 57.154 56.400 -0.012 0.000 0.800 13 E CB -0.190 29.513 29.700 0.005 0.000 0.746 13 E HN 0.143 nan 8.360 nan 0.000 0.452 14 F N 1.825 121.635 119.950 -0.234 0.000 2.069 14 F HA -0.175 4.335 4.527 -0.028 0.000 0.298 14 F C 2.027 177.732 175.800 -0.158 0.000 1.113 14 F CA 1.718 59.534 58.000 -0.307 0.000 1.214 14 F CB -0.115 38.457 39.000 -0.712 0.000 0.978 14 F HN -0.122 nan 8.300 nan 0.000 0.474 15 K N 0.301 120.595 120.400 -0.177 0.000 2.063 15 K HA -0.172 4.127 4.320 -0.035 0.000 0.208 15 K C 2.319 178.806 176.600 -0.189 0.000 1.048 15 K CA 1.277 57.440 56.287 -0.207 0.000 0.928 15 K CB -0.724 31.746 32.500 -0.051 0.000 0.713 15 K HN 0.388 nan 8.250 nan 0.000 0.442 16 A N 1.625 124.372 122.820 -0.123 0.000 1.883 16 A HA -0.163 4.136 4.320 -0.035 0.000 0.217 16 A C 2.196 179.715 177.584 -0.108 0.000 1.186 16 A CA 1.351 53.333 52.037 -0.091 0.000 0.624 16 A CB -0.684 18.284 19.000 -0.054 0.000 0.822 16 A HN 0.173 nan 8.150 nan 0.000 0.444 17 L N -0.862 120.282 121.223 -0.132 0.000 2.083 17 L HA -0.186 4.133 4.340 -0.035 0.000 0.209 17 L C 3.084 179.886 176.870 -0.113 0.000 1.083 17 L CA 1.015 55.794 54.840 -0.101 0.000 0.752 17 L CB -0.418 41.601 42.059 -0.066 0.000 0.899 17 L HN 0.450 nan 8.230 nan 0.000 0.433 18 A N -0.133 122.538 122.820 -0.248 0.000 1.877 18 A HA -0.235 4.064 4.320 -0.035 0.000 0.216 18 A C 2.070 179.598 177.584 -0.093 0.000 1.186 18 A CA 1.768 53.713 52.037 -0.154 0.000 0.620 18 A CB -0.450 18.336 19.000 -0.356 0.000 0.822 18 A HN 0.445 nan 8.150 nan 0.000 0.443 19 E N -0.845 119.287 120.200 -0.114 0.000 2.511 19 E HA -0.065 4.264 4.350 -0.035 0.000 0.196 19 E C 1.784 178.332 176.600 -0.088 0.000 1.066 19 E CA 0.858 57.206 56.400 -0.087 0.000 0.871 19 E CB 0.073 29.729 29.700 -0.074 0.000 0.863 19 E HN 0.727 nan 8.360 nan 0.000 0.520 20 K N 0.516 120.861 120.400 -0.093 0.000 2.313 20 K HA 0.058 4.357 4.320 -0.035 0.000 0.197 20 K C 1.231 177.758 176.600 -0.120 0.000 1.061 20 K CA 0.322 56.557 56.287 -0.086 0.000 0.980 20 K CB 0.437 32.899 32.500 -0.063 0.000 0.888 20 K HN 0.108 nan 8.250 nan 0.000 0.502 21 L N 0.870 121.995 121.223 -0.164 0.000 2.728 21 L HA 0.332 4.651 4.340 -0.035 0.000 0.238 21 L C 0.376 176.921 176.870 -0.543 0.000 1.143 21 L CA 0.095 54.751 54.840 -0.306 0.000 0.937 21 L CB 0.690 42.596 42.059 -0.255 0.000 1.225 21 L HN 0.384 nan 8.230 nan 0.000 0.507 22 G N 1.052 109.643 108.800 -0.349 0.000 2.367 22 G HA2 -0.292 3.647 3.960 -0.035 0.000 0.295 22 G HA3 -0.292 3.647 3.960 -0.035 0.000 0.295 22 G C -0.365 174.290 174.900 -0.409 0.000 1.019 22 G CA 0.011 44.926 45.100 -0.308 0.000 1.224 22 G HN 0.261 nan 8.290 nan 0.000 0.510 23 F N -0.767 119.155 119.950 -0.046 0.000 2.593 23 F HA 0.610 5.128 4.527 -0.015 0.000 0.320 23 F C 0.749 176.520 175.800 -0.048 0.000 1.060 23 F CA -1.131 56.855 58.000 -0.024 0.000 0.940 23 F CB 2.250 41.240 39.000 -0.016 0.000 1.268 23 F HN 0.036 nan 8.300 nan 0.000 0.475 24 T N 4.081 118.760 114.554 0.208 0.000 2.733 24 T HA 0.295 4.625 4.350 -0.035 0.000 0.294 24 T C -2.647 172.112 174.700 0.098 0.000 0.956 24 T CA -1.338 60.825 62.100 0.104 0.000 0.987 24 T CB 0.870 69.794 68.868 0.095 0.000 0.920 24 T HN 0.144 nan 8.240 nan 0.000 0.470 25 P HA 0.489 nan 4.420 nan 0.000 0.288 25 P C -1.073 176.339 177.300 0.188 0.000 1.267 25 P CA -0.608 62.567 63.100 0.124 0.000 0.815 25 P CB 1.083 32.742 31.700 -0.068 0.000 0.989 26 L N 3.109 124.500 121.223 0.281 0.000 2.386 26 L HA 0.513 4.833 4.340 -0.035 0.000 0.271 26 L C -0.029 176.836 176.870 -0.009 0.000 0.993 26 L CA -0.960 53.922 54.840 0.071 0.000 0.819 26 L CB 2.019 44.163 42.059 0.142 0.000 1.294 26 L HN 0.180 nan 8.230 nan 0.000 0.414 27 L N 3.318 124.371 121.223 -0.282 0.000 2.280 27 L HA 0.466 4.785 4.340 -0.035 0.000 0.287 27 L C -1.106 175.456 176.870 -0.514 0.000 1.023 27 L CA -0.030 54.672 54.840 -0.230 0.000 0.819 27 L CB 0.936 42.931 42.059 -0.107 0.000 1.212 27 L HN 0.484 nan 8.230 nan 0.000 0.420 28 F N 4.297 124.206 119.950 -0.068 0.000 2.769 28 F HA 0.287 4.793 4.527 -0.035 0.000 0.358 28 F C -2.100 173.624 175.800 -0.127 0.000 1.285 28 F CA -1.707 56.236 58.000 -0.095 0.000 1.199 28 F CB 1.285 40.211 39.000 -0.123 0.000 1.558 28 F HN 0.288 nan 8.300 nan 0.000 0.583 29 P HA 0.071 nan 4.420 nan 0.000 0.271 29 P C 0.477 177.789 177.300 0.019 0.000 1.218 29 P CA 0.112 63.206 63.100 -0.010 0.000 0.780 29 P CB 2.092 33.789 31.700 -0.004 0.000 0.901 30 V N -1.324 118.603 119.914 0.022 0.000 3.432 30 V HA 0.162 4.261 4.120 -0.035 0.000 0.298 30 V C 0.488 176.627 176.094 0.076 0.000 1.464 30 V CA 0.129 62.458 62.300 0.049 0.000 1.046 30 V CB -0.596 31.284 31.823 0.094 0.000 0.887 30 V HN 0.571 nan 8.190 nan 0.000 0.441 31 Q N 0.185 120.046 119.800 0.100 0.000 2.306 31 Q HA 0.840 5.159 4.340 -0.035 0.000 0.265 31 Q C 0.592 176.618 176.000 0.043 0.000 1.022 31 Q CA -0.130 55.741 55.803 0.114 0.000 0.853 31 Q CB 2.471 31.378 28.738 0.283 0.000 1.327 31 Q HN 0.111 nan 8.270 nan 0.000 0.449 32 A N 2.301 125.125 122.820 0.007 0.000 1.887 32 A HA 0.094 4.393 4.320 -0.035 0.000 0.212 32 A C 0.988 178.599 177.584 0.046 0.000 1.198 32 A CA 1.568 53.609 52.037 0.007 0.000 0.628 32 A CB -0.048 18.935 19.000 -0.027 0.000 0.847 32 A HN 0.876 nan 8.150 nan 0.000 0.449 33 T N -2.698 111.906 114.554 0.083 0.000 2.901 33 T HA 0.642 4.971 4.350 -0.035 0.000 0.293 33 T C -1.041 173.763 174.700 0.173 0.000 1.084 33 T CA -0.693 61.464 62.100 0.095 0.000 1.008 33 T CB 2.180 71.088 68.868 0.066 0.000 1.170 33 T HN 0.215 nan 8.240 nan 0.000 0.509 34 E N 0.542 120.821 120.200 0.131 0.000 2.244 34 E HA 0.335 4.664 4.350 -0.035 0.000 0.260 34 E C -0.850 175.731 176.600 -0.032 0.000 0.884 34 E CA -0.762 55.746 56.400 0.180 0.000 0.777 34 E CB 0.907 30.718 29.700 0.185 0.000 1.197 34 E HN 0.853 nan 8.360 nan 0.000 0.416 35 K N 2.120 122.295 120.400 -0.375 0.000 3.150 35 K HA -0.137 4.162 4.320 -0.035 0.000 0.267 35 K C -1.031 175.559 176.600 -0.017 0.000 1.028 35 K CA 0.225 56.304 56.287 -0.346 0.000 0.753 35 K CB -1.048 31.268 32.500 -0.305 0.000 1.288 35 K HN 0.303 nan 8.250 nan 0.000 0.473 36 V N 1.636 121.543 119.914 -0.012 0.000 2.521 36 V HA 0.106 4.205 4.120 -0.035 0.000 0.286 36 V C -1.734 174.401 176.094 0.069 0.000 1.034 36 V CA -1.115 61.213 62.300 0.047 0.000 1.045 36 V CB 0.819 32.653 31.823 0.019 0.000 0.974 36 V HN 0.261 nan 8.190 nan 0.000 0.480 37 P HA 0.026 nan 4.420 nan 0.000 0.266 37 P C -0.507 176.724 177.300 -0.116 0.000 1.193 37 P CA 0.092 63.110 63.100 -0.137 0.000 0.770 37 P CB 0.386 32.020 31.700 -0.111 0.000 0.836 38 V N 6.695 126.501 119.914 -0.179 0.000 2.318 38 V HA 0.126 4.225 4.120 -0.035 0.000 0.271 38 V C -1.358 174.718 176.094 -0.031 0.000 1.030 38 V CA -1.214 61.040 62.300 -0.077 0.000 0.844 38 V CB 0.996 32.780 31.823 -0.064 0.000 1.015 38 V HN 0.557 nan 8.190 nan 0.000 0.460 39 P HA -0.124 nan 4.420 nan 0.000 0.219 39 P C 0.935 178.254 177.300 0.032 0.000 1.146 39 P CA 0.957 64.061 63.100 0.007 0.000 0.808 39 P CB 0.341 32.043 31.700 0.004 0.000 0.779 40 E N -2.539 117.687 120.200 0.044 0.000 2.502 40 E HA -0.070 4.259 4.350 -0.035 0.000 0.194 40 E C 1.457 178.106 176.600 0.081 0.000 1.062 40 E CA 0.025 56.453 56.400 0.047 0.000 0.867 40 E CB -1.038 28.684 29.700 0.037 0.000 0.888 40 E HN 0.414 nan 8.360 nan 0.000 0.510 41 Y N 1.447 121.720 120.300 -0.044 0.000 2.128 41 Y HA -0.280 4.250 4.550 -0.034 0.000 0.284 41 Y C 1.953 177.837 175.900 -0.028 0.000 1.154 41 Y CA 1.551 59.626 58.100 -0.043 0.000 1.149 41 Y CB 0.217 38.630 38.460 -0.079 0.000 0.976 41 Y HN -0.060 nan 8.280 nan 0.000 0.505 42 R N 0.140 120.581 120.500 -0.098 0.000 2.096 42 R HA -0.162 4.157 4.340 -0.035 0.000 0.235 42 R C 1.729 177.933 176.300 -0.160 0.000 1.127 42 R CA 1.469 57.453 56.100 -0.194 0.000 0.968 42 R CB -0.275 29.980 30.300 -0.075 0.000 0.861 42 R HN 0.444 nan 8.270 nan 0.000 0.440 43 D N 0.674 121.022 120.400 -0.086 0.000 2.117 43 D HA -0.163 4.456 4.640 -0.035 0.000 0.197 43 D C 1.925 178.181 176.300 -0.074 0.000 0.987 43 D CA 1.245 55.208 54.000 -0.061 0.000 0.829 43 D CB -0.096 40.689 40.800 -0.025 0.000 0.961 43 D HN 0.332 nan 8.370 nan 0.000 0.460 44 Q N 0.197 119.946 119.800 -0.086 0.000 2.084 44 Q HA -0.093 4.227 4.340 -0.035 0.000 0.202 44 Q C 2.425 178.354 176.000 -0.118 0.000 0.978 44 Q CA 0.895 56.658 55.803 -0.066 0.000 0.844 44 Q CB 0.042 28.775 28.738 -0.007 0.000 0.898 44 Q HN 0.152 nan 8.270 nan 0.000 0.426 45 V N 0.862 120.622 119.914 -0.257 0.000 2.358 45 V HA -0.243 3.856 4.120 -0.035 0.000 0.246 45 V C 2.123 178.133 176.094 -0.140 0.000 1.047 45 V CA 1.728 63.881 62.300 -0.246 0.000 1.035 45 V CB -0.519 31.056 31.823 -0.413 0.000 0.658 45 V HN 0.283 nan 8.190 nan 0.000 0.452 46 R N -0.027 120.399 120.500 -0.124 0.000 2.105 46 R HA -0.224 4.095 4.340 -0.035 0.000 0.239 46 R C 2.384 178.654 176.300 -0.050 0.000 1.135 46 R CA 1.876 57.930 56.100 -0.076 0.000 0.967 46 R CB -0.300 29.963 30.300 -0.062 0.000 0.861 46 R HN 0.634 nan 8.270 nan 0.000 0.442 47 E N 0.758 120.933 120.200 -0.043 0.000 2.072 47 E HA -0.194 4.135 4.350 -0.035 0.000 0.191 47 E C 1.913 178.508 176.600 -0.009 0.000 0.985 47 E CA 0.717 57.106 56.400 -0.017 0.000 0.801 47 E CB 0.011 29.708 29.700 -0.005 0.000 0.750 47 E HN 0.117 nan 8.360 nan 0.000 0.452 48 L N 0.971 122.186 121.223 -0.014 0.000 2.081 48 L HA -0.155 4.164 4.340 -0.035 0.000 0.212 48 L C 2.165 179.023 176.870 -0.020 0.000 1.080 48 L CA 2.258 57.097 54.840 -0.002 0.000 0.754 48 L CB -0.683 41.372 42.059 -0.007 0.000 0.893 48 L HN 0.159 nan 8.230 nan 0.000 0.433 49 A N -1.442 121.356 122.820 -0.037 0.000 2.121 49 A HA -0.201 4.099 4.320 -0.035 0.000 0.218 49 A C 2.142 179.713 177.584 -0.022 0.000 1.154 49 A CA 1.427 53.441 52.037 -0.038 0.000 0.679 49 A CB -0.525 18.447 19.000 -0.045 0.000 0.795 49 A HN 0.689 nan 8.150 nan 0.000 0.458 50 Q N -1.232 118.561 119.800 -0.012 0.000 2.369 50 Q HA 0.296 4.615 4.340 -0.035 0.000 0.206 50 Q C 0.675 176.679 176.000 0.006 0.000 0.963 50 Q CA 0.529 56.330 55.803 -0.002 0.000 0.894 50 Q CB 0.057 28.796 28.738 0.002 0.000 0.965 50 Q HN 0.808 nan 8.270 nan 0.000 0.475 51 G N -0.173 108.633 108.800 0.010 0.000 2.742 51 G HA2 0.082 4.021 3.960 -0.035 0.000 0.686 51 G HA3 0.082 4.021 3.960 -0.035 0.000 0.686 51 G C -0.958 173.969 174.900 0.045 0.000 1.220 51 G CA -0.517 44.597 45.100 0.023 0.000 0.783 51 G HN 0.422 nan 8.290 nan 0.000 0.646 52 V N -1.522 118.430 119.914 0.064 0.000 3.078 52 V HA 0.823 4.923 4.120 -0.035 0.000 0.311 52 V C 0.480 176.646 176.094 0.120 0.000 1.138 52 V CA -0.126 62.232 62.300 0.097 0.000 1.007 52 V CB 2.201 34.094 31.823 0.118 0.000 1.045 52 V HN 0.654 nan 8.190 nan 0.000 0.432 53 D N 0.736 121.228 120.400 0.153 0.000 2.213 53 D HA 0.189 4.808 4.640 -0.035 0.000 0.205 53 D C 0.242 176.657 176.300 0.191 0.000 0.961 53 D CA 1.337 55.451 54.000 0.190 0.000 0.853 53 D CB 1.088 42.056 40.800 0.280 0.000 0.967 53 D HN 0.494 nan 8.370 nan 0.000 0.496 54 L N -0.416 120.879 121.223 0.121 0.000 2.409 54 L HA 0.482 4.801 4.340 -0.035 0.000 0.262 54 L C -1.884 175.075 176.870 0.148 0.000 0.992 54 L CA -0.880 54.012 54.840 0.087 0.000 0.817 54 L CB 2.769 44.683 42.059 -0.242 0.000 1.350 54 L HN -0.254 nan 8.230 nan 0.000 0.411 55 F N 4.934 124.899 119.950 0.025 0.000 2.539 55 F HA 0.617 5.123 4.527 -0.035 0.000 0.318 55 F C -1.858 173.944 175.800 0.003 0.000 1.135 55 F CA -0.584 57.419 58.000 0.006 0.000 0.915 55 F CB 1.651 40.658 39.000 0.011 0.000 1.176 55 F HN 0.350 nan 8.300 nan 0.000 0.440 56 L N 6.166 126.918 121.223 -0.785 0.000 2.349 56 L HA 0.864 5.184 4.340 -0.035 0.000 0.278 56 L C -0.985 175.381 176.870 -0.840 0.000 0.996 56 L CA -0.490 54.003 54.840 -0.579 0.000 0.825 56 L CB 1.344 43.227 42.059 -0.293 0.000 1.243 56 L HN 0.825 nan 8.230 nan 0.000 0.412 57 A N 2.295 124.775 122.820 -0.566 0.000 2.305 57 A HA 0.578 4.878 4.320 -0.035 0.000 0.322 57 A C 0.671 178.190 177.584 -0.108 0.000 1.187 57 A CA 0.145 52.006 52.037 -0.293 0.000 0.825 57 A CB 1.074 20.065 19.000 -0.015 0.000 1.164 57 A HN 0.844 nan 8.150 nan 0.000 0.498 58 T N -1.691 112.854 114.554 -0.016 0.000 2.999 58 T HA 0.270 4.599 4.350 -0.035 0.000 0.247 58 T C 0.721 175.438 174.700 0.028 0.000 1.012 58 T CA 0.994 63.127 62.100 0.054 0.000 1.048 58 T CB -0.332 68.677 68.868 0.234 0.000 1.020 58 T HN 1.155 nan 8.240 nan 0.000 0.478 59 T N -1.791 112.794 114.554 0.052 0.000 2.906 59 T HA 0.681 5.011 4.350 -0.035 0.000 0.295 59 T C 1.361 176.081 174.700 0.034 0.000 1.061 59 T CA -0.182 61.925 62.100 0.012 0.000 1.000 59 T CB 1.558 70.430 68.868 0.006 0.000 1.103 59 T HN 0.073 nan 8.240 nan 0.000 0.486 60 G N 0.502 109.309 108.800 0.011 0.000 2.433 60 G HA2 -0.149 3.790 3.960 -0.035 0.000 0.216 60 G HA3 -0.149 3.790 3.960 -0.035 0.000 0.216 60 G C 1.475 176.398 174.900 0.038 0.000 1.186 60 G CA 0.968 46.081 45.100 0.021 0.000 0.779 60 G HN 0.817 nan 8.290 nan 0.000 0.543 61 V N 1.489 121.422 119.914 0.030 0.000 2.407 61 V HA -0.020 4.079 4.120 -0.035 0.000 0.248 61 V C 2.831 178.971 176.094 0.076 0.000 1.055 61 V CA 2.739 65.065 62.300 0.043 0.000 1.049 61 V CB -0.761 31.078 31.823 0.027 0.000 0.662 61 V HN 0.373 nan 8.190 nan 0.000 0.455 62 G N -0.957 107.898 108.800 0.093 0.000 2.408 62 G HA2 -0.166 3.773 3.960 -0.035 0.000 0.217 62 G HA3 -0.166 3.773 3.960 -0.035 0.000 0.217 62 G C 1.644 176.639 174.900 0.158 0.000 1.150 62 G CA 1.108 46.288 45.100 0.132 0.000 0.776 62 G HN 0.438 nan 8.290 nan 0.000 0.542 63 V N 0.664 120.666 119.914 0.147 0.000 2.307 63 V HA -0.161 3.938 4.120 -0.035 0.000 0.245 63 V C 2.940 179.102 176.094 0.114 0.000 1.045 63 V CA 1.969 64.370 62.300 0.168 0.000 1.024 63 V CB -0.471 31.444 31.823 0.154 0.000 0.651 63 V HN 0.306 nan 8.190 nan 0.000 0.449 64 R N -0.044 120.507 120.500 0.084 0.000 2.083 64 R HA -0.188 4.132 4.340 -0.035 0.000 0.237 64 R C 2.064 178.410 176.300 0.078 0.000 1.137 64 R CA 1.921 58.058 56.100 0.063 0.000 0.951 64 R CB -0.495 29.834 30.300 0.048 0.000 0.851 64 R HN 0.515 nan 8.270 nan 0.000 0.434 65 D N 0.580 121.041 120.400 0.102 0.000 2.144 65 D HA -0.126 4.493 4.640 -0.035 0.000 0.200 65 D C 1.806 178.206 176.300 0.167 0.000 0.978 65 D CA 0.665 54.740 54.000 0.126 0.000 0.833 65 D CB -0.193 40.687 40.800 0.132 0.000 0.961 65 D HN 0.045 nan 8.370 nan 0.000 0.470 66 L N 0.567 121.904 121.223 0.189 0.000 1.994 66 L HA -0.111 4.208 4.340 -0.035 0.000 0.208 66 L C 2.076 178.996 176.870 0.085 0.000 1.071 66 L CA 1.515 56.476 54.840 0.202 0.000 0.745 66 L CB -0.591 41.600 42.059 0.221 0.000 0.892 66 L HN 0.005 nan 8.230 nan 0.000 0.431 67 L N -0.604 120.648 121.223 0.049 0.000 2.083 67 L HA -0.184 4.135 4.340 -0.035 0.000 0.209 67 L C 2.592 179.467 176.870 0.008 0.000 1.083 67 L CA 1.449 56.287 54.840 -0.002 0.000 0.752 67 L CB -0.656 41.394 42.059 -0.015 0.000 0.899 67 L HN 0.378 nan 8.230 nan 0.000 0.433 68 E N 0.734 120.955 120.200 0.034 0.000 2.047 68 E HA -0.188 4.141 4.350 -0.035 0.000 0.191 68 E C 2.144 178.764 176.600 0.034 0.000 0.987 68 E CA 1.510 57.930 56.400 0.033 0.000 0.799 68 E CB -0.123 29.605 29.700 0.047 0.000 0.752 68 E HN 0.333 nan 8.360 nan 0.000 0.449 69 A N 0.385 123.240 122.820 0.059 0.000 1.908 69 A HA -0.111 4.188 4.320 -0.035 0.000 0.218 69 A C 2.495 180.067 177.584 -0.020 0.000 1.181 69 A CA 2.033 54.095 52.037 0.043 0.000 0.627 69 A CB -1.516 17.543 19.000 0.099 0.000 0.818 69 A HN 0.434 nan 8.150 nan 0.000 0.445 70 G N -0.401 108.378 108.800 -0.035 0.000 2.446 70 G HA2 -0.257 3.682 3.960 -0.035 0.000 0.217 70 G HA3 -0.257 3.682 3.960 -0.035 0.000 0.217 70 G C 1.687 176.563 174.900 -0.039 0.000 1.168 70 G CA 1.184 46.249 45.100 -0.057 0.000 0.771 70 G HN 0.593 nan 8.290 nan 0.000 0.551 71 K N 0.578 120.963 120.400 -0.025 0.000 2.057 71 K HA 0.064 4.363 4.320 -0.035 0.000 0.207 71 K C 2.927 179.519 176.600 -0.013 0.000 1.049 71 K CA 0.992 57.268 56.287 -0.018 0.000 0.931 71 K CB -0.229 32.264 32.500 -0.012 0.000 0.714 71 K HN 0.267 nan 8.250 nan 0.000 0.440 72 A N 1.209 124.025 122.820 -0.006 0.000 1.972 72 A HA -0.104 4.195 4.320 -0.035 0.000 0.219 72 A C 1.945 179.523 177.584 -0.010 0.000 1.169 72 A CA 1.204 53.241 52.037 -0.001 0.000 0.635 72 A CB -0.514 18.493 19.000 0.012 0.000 0.810 72 A HN 0.185 nan 8.150 nan 0.000 0.446 73 L N -1.019 120.191 121.223 -0.022 0.000 2.610 73 L HA 0.141 4.460 4.340 -0.035 0.000 0.232 73 L C 1.603 178.456 176.870 -0.029 0.000 1.149 73 L CA 0.489 55.310 54.840 -0.031 0.000 0.872 73 L CB -0.342 41.685 42.059 -0.054 0.000 0.992 73 L HN 0.587 nan 8.230 nan 0.000 0.447 74 G N 0.607 109.393 108.800 -0.024 0.000 2.147 74 G HA2 -0.268 3.671 3.960 -0.035 0.000 0.244 74 G HA3 -0.268 3.671 3.960 -0.035 0.000 0.244 74 G C 0.030 174.914 174.900 -0.027 0.000 1.005 74 G CA -0.050 45.037 45.100 -0.022 0.000 0.713 74 G HN 0.251 nan 8.290 nan 0.000 0.515 75 L N -0.187 121.015 121.223 -0.034 0.000 2.344 75 L HA 0.591 4.910 4.340 -0.035 0.000 0.272 75 L C 0.044 176.890 176.870 -0.039 0.000 1.035 75 L CA -1.056 53.760 54.840 -0.039 0.000 0.807 75 L CB 1.359 43.387 42.059 -0.052 0.000 1.237 75 L HN 0.096 nan 8.230 nan 0.000 0.442 76 D N 1.686 122.063 120.400 -0.038 0.000 2.456 76 D HA 0.261 4.880 4.640 -0.035 0.000 0.219 76 D C 0.475 176.743 176.300 -0.053 0.000 1.126 76 D CA -0.054 53.922 54.000 -0.041 0.000 0.890 76 D CB 0.848 41.629 40.800 -0.032 0.000 1.025 76 D HN 0.386 nan 8.370 nan 0.000 0.511 77 L N 2.394 123.576 121.223 -0.068 0.000 2.354 77 L HA 0.122 4.441 4.340 -0.035 0.000 0.212 77 L C 2.011 178.817 176.870 -0.107 0.000 1.091 77 L CA 0.188 54.970 54.840 -0.097 0.000 0.828 77 L CB 0.001 41.986 42.059 -0.122 0.000 0.973 77 L HN 0.374 nan 8.230 nan 0.000 0.461 78 E N 0.761 120.910 120.200 -0.085 0.000 2.085 78 E HA -0.172 4.157 4.350 -0.035 0.000 0.194 78 E C 2.187 178.748 176.600 -0.065 0.000 0.994 78 E CA 1.184 57.535 56.400 -0.081 0.000 0.801 78 E CB -0.197 29.467 29.700 -0.060 0.000 0.743 78 E HN 0.534 nan 8.360 nan 0.000 0.453 79 G N 1.858 110.629 108.800 -0.049 0.000 2.453 79 G HA2 -0.201 3.738 3.960 -0.035 0.000 0.215 79 G HA3 -0.201 3.738 3.960 -0.035 0.000 0.215 79 G C -0.825 174.058 174.900 -0.029 0.000 1.201 79 G CA 0.615 45.696 45.100 -0.032 0.000 0.784 79 G HN 0.247 nan 8.290 nan 0.000 0.545 80 P HA -0.022 nan 4.420 nan 0.000 0.217 80 P C 2.017 179.294 177.300 -0.037 0.000 1.150 80 P CA 0.750 63.834 63.100 -0.027 0.000 0.832 80 P CB -0.125 31.555 31.700 -0.032 0.000 0.787 81 L N -1.084 120.083 121.223 -0.094 0.000 2.156 81 L HA -0.059 4.260 4.340 -0.035 0.000 0.208 81 L C 2.519 179.357 176.870 -0.053 0.000 1.095 81 L CA 1.169 55.927 54.840 -0.136 0.000 0.770 81 L CB -1.065 40.817 42.059 -0.295 0.000 0.914 81 L HN -0.067 nan 8.230 nan 0.000 0.439 82 A N 0.371 123.167 122.820 -0.039 0.000 1.972 82 A HA -0.213 4.086 4.320 -0.035 0.000 0.219 82 A C 2.271 179.885 177.584 0.050 0.000 1.169 82 A CA 1.610 53.647 52.037 -0.001 0.000 0.635 82 A CB -0.268 18.726 19.000 -0.010 0.000 0.810 82 A HN 0.349 nan 8.150 nan 0.000 0.446 83 K N -0.354 120.072 120.400 0.043 0.000 2.296 83 K HA 0.248 4.547 4.320 -0.035 0.000 0.200 83 K C 0.939 177.598 176.600 0.099 0.000 1.048 83 K CA 0.397 56.721 56.287 0.063 0.000 0.966 83 K CB -0.161 32.365 32.500 0.044 0.000 0.754 83 K HN 0.453 nan 8.250 nan 0.000 0.466 84 A N 1.229 124.117 122.820 0.113 0.000 2.332 84 A HA 0.219 4.518 4.320 -0.035 0.000 0.258 84 A C -0.612 177.113 177.584 0.235 0.000 1.087 84 A CA -0.404 51.733 52.037 0.167 0.000 0.802 84 A CB 0.006 19.102 19.000 0.160 0.000 1.042 84 A HN 0.221 nan 8.150 nan 0.000 0.489 85 F N 1.381 121.389 119.950 0.096 0.000 2.467 85 F HA 0.440 4.946 4.527 -0.035 0.000 0.362 85 F C 0.700 176.652 175.800 0.252 0.000 1.090 85 F CA 0.169 58.223 58.000 0.090 0.000 1.202 85 F CB 0.569 39.561 39.000 -0.013 0.000 1.113 85 F HN 0.523 nan 8.300 nan 0.000 0.541 86 R N 6.661 127.160 120.500 -0.001 0.000 2.494 86 R HA 0.637 4.956 4.340 -0.035 0.000 0.305 86 R C -1.574 174.639 176.300 -0.145 0.000 0.959 86 R CA -0.973 55.144 56.100 0.028 0.000 0.864 86 R CB 1.718 32.026 30.300 0.013 0.000 1.159 86 R HN 0.549 nan 8.270 nan 0.000 0.446 87 L N 1.448 122.653 121.223 -0.030 0.000 2.333 87 L HA 0.748 5.067 4.340 -0.035 0.000 0.269 87 L C -0.364 176.472 176.870 -0.058 0.000 1.010 87 L CA -0.651 54.167 54.840 -0.037 0.000 0.818 87 L CB 2.093 44.167 42.059 0.026 0.000 1.306 87 L HN 0.699 nan 8.230 nan 0.000 0.430 88 A N 1.337 124.129 122.820 -0.046 0.000 2.330 88 A HA 0.557 4.856 4.320 -0.035 0.000 0.313 88 A C 0.682 178.242 177.584 -0.040 0.000 1.124 88 A CA -0.561 51.451 52.037 -0.042 0.000 0.774 88 A CB 1.146 20.129 19.000 -0.028 0.000 1.198 88 A HN 0.837 nan 8.150 nan 0.000 0.465 89 R N 1.875 122.349 120.500 -0.044 0.000 2.120 89 R HA 0.047 4.366 4.340 -0.035 0.000 0.234 89 R C 0.886 177.160 176.300 -0.043 0.000 1.123 89 R CA 1.801 57.877 56.100 -0.040 0.000 0.975 89 R CB 0.114 30.394 30.300 -0.033 0.000 0.866 89 R HN 0.885 nan 8.270 nan 0.000 0.446 90 G N -3.073 105.701 108.800 -0.043 0.000 2.721 90 G HA2 0.460 4.399 3.960 -0.035 0.000 0.296 90 G HA3 0.460 4.399 3.960 -0.035 0.000 0.296 90 G C -0.160 174.717 174.900 -0.038 0.000 1.383 90 G CA -0.105 44.968 45.100 -0.046 0.000 0.788 90 G HN 0.109 nan 8.290 nan 0.000 0.500 91 A N -0.380 122.417 122.820 -0.039 0.000 1.930 91 A HA 0.061 4.360 4.320 -0.035 0.000 0.217 91 A C 2.108 179.674 177.584 -0.029 0.000 1.175 91 A CA 1.952 53.969 52.037 -0.033 0.000 0.627 91 A CB -0.352 18.629 19.000 -0.033 0.000 0.815 91 A HN 0.545 nan 8.150 nan 0.000 0.443 92 K N -0.391 119.989 120.400 -0.033 0.000 2.103 92 K HA 0.024 4.323 4.320 -0.035 0.000 0.204 92 K C 2.313 178.906 176.600 -0.012 0.000 1.052 92 K CA 0.959 57.230 56.287 -0.025 0.000 0.945 92 K CB -0.263 32.217 32.500 -0.033 0.000 0.722 92 K HN 0.423 nan 8.250 nan 0.000 0.443 93 A N 1.601 124.413 122.820 -0.012 0.000 1.902 93 A HA -0.106 4.193 4.320 -0.035 0.000 0.217 93 A C 2.370 179.961 177.584 0.011 0.000 1.181 93 A CA 1.783 53.826 52.037 0.010 0.000 0.623 93 A CB -0.647 18.356 19.000 0.005 0.000 0.818 93 A HN 0.320 nan 8.150 nan 0.000 0.443 94 A N -0.069 122.745 122.820 -0.009 0.000 1.883 94 A HA -0.186 4.114 4.320 -0.035 0.000 0.217 94 A C 2.196 179.769 177.584 -0.017 0.000 1.186 94 A CA 2.237 54.263 52.037 -0.019 0.000 0.624 94 A CB -0.457 18.525 19.000 -0.030 0.000 0.822 94 A HN 0.467 nan 8.150 nan 0.000 0.444 95 R N 0.150 120.641 120.500 -0.015 0.000 2.096 95 R HA 0.003 4.322 4.340 -0.035 0.000 0.235 95 R C 2.126 178.421 176.300 -0.008 0.000 1.127 95 R CA 1.901 57.991 56.100 -0.015 0.000 0.968 95 R CB -0.903 29.388 30.300 -0.015 0.000 0.861 95 R HN 0.391 nan 8.270 nan 0.000 0.440 96 A N 0.524 123.346 122.820 0.003 0.000 1.902 96 A HA -0.105 4.194 4.320 -0.035 0.000 0.217 96 A C 2.276 179.866 177.584 0.010 0.000 1.181 96 A CA 1.540 53.585 52.037 0.013 0.000 0.623 96 A CB -0.664 18.355 19.000 0.031 0.000 0.818 96 A HN 0.360 nan 8.150 nan 0.000 0.443 97 L N -0.725 120.507 121.223 0.015 0.000 2.017 97 L HA -0.229 4.090 4.340 -0.035 0.000 0.208 97 L C 2.653 179.503 176.870 -0.033 0.000 1.073 97 L CA 1.915 56.755 54.840 -0.001 0.000 0.745 97 L CB -0.408 41.658 42.059 0.012 0.000 0.894 97 L HN 0.405 nan 8.230 nan 0.000 0.432 98 K N 0.918 121.297 120.400 -0.036 0.000 2.032 98 K HA -0.230 4.069 4.320 -0.035 0.000 0.209 98 K C 1.802 178.382 176.600 -0.034 0.000 1.048 98 K CA 1.764 58.026 56.287 -0.043 0.000 0.927 98 K CB -0.260 32.217 32.500 -0.038 0.000 0.712 98 K HN 0.310 nan 8.250 nan 0.000 0.441 99 E N -0.672 119.514 120.200 -0.023 0.000 2.204 99 E HA -0.125 4.204 4.350 -0.035 0.000 0.195 99 E C 1.488 178.075 176.600 -0.022 0.000 0.990 99 E CA 1.009 57.398 56.400 -0.019 0.000 0.821 99 E CB -0.131 29.562 29.700 -0.011 0.000 0.750 99 E HN 0.476 nan 8.360 nan 0.000 0.477 100 A N 0.127 122.931 122.820 -0.027 0.000 2.251 100 A HA 0.286 4.585 4.320 -0.035 0.000 0.209 100 A C 1.620 179.178 177.584 -0.043 0.000 1.187 100 A CA 0.670 52.686 52.037 -0.034 0.000 0.823 100 A CB -0.174 18.801 19.000 -0.041 0.000 0.846 100 A HN 0.300 nan 8.150 nan 0.000 0.486 101 G N -1.252 107.522 108.800 -0.043 0.000 2.137 101 G HA2 -0.202 3.737 3.960 -0.035 0.000 0.237 101 G HA3 -0.202 3.737 3.960 -0.035 0.000 0.237 101 G C 0.157 175.019 174.900 -0.064 0.000 1.002 101 G CA 0.402 45.474 45.100 -0.047 0.000 0.702 101 G HN 0.615 nan 8.290 nan 0.000 0.515 102 L N 1.134 122.310 121.223 -0.077 0.000 3.083 102 L HA 0.282 4.601 4.340 -0.035 0.000 0.286 102 L C -1.866 174.922 176.870 -0.136 0.000 1.307 102 L CA -1.724 53.053 54.840 -0.106 0.000 0.897 102 L CB 1.140 43.134 42.059 -0.109 0.000 1.306 102 L HN 0.006 nan 8.230 nan 0.000 0.569 103 P HA 0.091 nan 4.420 nan 0.000 0.266 103 P C -2.476 174.663 177.300 -0.268 0.000 1.195 103 P CA -0.833 62.176 63.100 -0.153 0.000 0.768 103 P CB -0.086 31.540 31.700 -0.124 0.000 0.838 104 P HA 0.020 nan 4.420 nan 0.000 0.269 104 P C 0.824 177.887 177.300 -0.394 0.000 1.215 104 P CA 0.193 63.120 63.100 -0.288 0.000 0.780 104 P CB 0.443 32.061 31.700 -0.137 0.000 0.898 105 H N 0.573 119.450 119.070 -0.322 0.000 2.502 105 H HA 0.230 4.765 4.556 -0.035 0.000 0.283 105 H C 0.699 175.905 175.328 -0.203 0.000 1.015 105 H CA 0.785 56.621 56.048 -0.354 0.000 1.298 105 H CB 0.287 29.575 29.762 -0.790 0.000 1.411 105 H HN 0.492 nan 8.280 nan 0.000 0.556 106 A N 0.884 123.655 122.820 -0.083 0.000 2.455 106 A HA 0.537 4.836 4.320 -0.035 0.000 0.300 106 A C -1.049 176.532 177.584 -0.005 0.000 1.040 106 A CA -0.516 51.538 52.037 0.028 0.000 0.697 106 A CB 1.882 20.977 19.000 0.158 0.000 1.265 106 A HN -0.012 nan 8.150 nan 0.000 0.407 107 V N 2.084 121.999 119.914 0.001 0.000 2.531 107 V HA 0.684 4.783 4.120 -0.035 0.000 0.301 107 V C 0.964 177.052 176.094 -0.011 0.000 1.034 107 V CA -0.003 62.288 62.300 -0.015 0.000 0.865 107 V CB 1.442 33.251 31.823 -0.024 0.000 0.995 107 V HN 1.278 nan 8.190 nan 0.000 0.424 108 G N 2.308 111.096 108.800 -0.019 0.000 2.516 108 G HA2 0.355 4.294 3.960 -0.035 0.000 0.276 108 G HA3 0.355 4.294 3.960 -0.035 0.000 0.276 108 G C 0.214 175.095 174.900 -0.033 0.000 1.390 108 G CA 0.357 45.442 45.100 -0.026 0.000 1.050 108 G HN 0.831 nan 8.290 nan 0.000 0.519 109 D N -3.038 117.337 120.400 -0.042 0.000 2.462 109 D HA 0.299 4.918 4.640 -0.035 0.000 0.221 109 D C 1.304 177.570 176.300 -0.056 0.000 1.173 109 D CA 0.508 54.480 54.000 -0.046 0.000 0.831 109 D CB 0.108 40.881 40.800 -0.046 0.000 1.001 109 D HN 1.110 nan 8.370 nan 0.000 0.499 110 G N 0.031 108.795 108.800 -0.060 0.000 2.195 110 G HA2 -0.210 3.730 3.960 -0.035 0.000 0.224 110 G HA3 -0.210 3.730 3.960 -0.035 0.000 0.224 110 G C 0.375 175.226 174.900 -0.082 0.000 0.990 110 G CA 0.234 45.290 45.100 -0.072 0.000 0.639 110 G HN 0.854 nan 8.290 nan 0.000 0.514 111 T N -2.227 112.278 114.554 -0.081 0.000 2.885 111 T HA 0.737 5.066 4.350 -0.035 0.000 0.285 111 T C 1.260 175.906 174.700 -0.091 0.000 1.019 111 T CA 0.700 62.741 62.100 -0.098 0.000 1.010 111 T CB 1.952 70.746 68.868 -0.124 0.000 1.022 111 T HN 0.214 nan 8.240 nan 0.000 0.466 112 S N 1.234 116.876 115.700 -0.097 0.000 2.359 112 S HA -0.151 4.298 4.470 -0.035 0.000 0.224 112 S C 2.008 176.546 174.600 -0.104 0.000 1.035 112 S CA 1.755 59.903 58.200 -0.088 0.000 1.018 112 S CB -0.467 62.678 63.200 -0.091 0.000 0.876 112 S HN 0.934 nan 8.310 nan 0.000 0.448 113 K N 1.699 122.012 120.400 -0.146 0.000 2.211 113 K HA -0.081 4.218 4.320 -0.035 0.000 0.204 113 K C 1.975 178.518 176.600 -0.095 0.000 1.047 113 K CA 1.670 57.873 56.287 -0.140 0.000 0.935 113 K CB -0.495 31.892 32.500 -0.189 0.000 0.728 113 K HN 0.424 nan 8.250 nan 0.000 0.452 114 S N 1.104 116.754 115.700 -0.084 0.000 2.474 114 S HA -0.023 4.426 4.470 -0.035 0.000 0.235 114 S C 1.879 176.456 174.600 -0.038 0.000 0.997 114 S CA 0.483 58.649 58.200 -0.058 0.000 0.949 114 S CB -0.410 62.757 63.200 -0.055 0.000 0.766 114 S HN 0.361 nan 8.310 nan 0.000 0.517 115 L N 0.445 121.644 121.223 -0.039 0.000 2.418 115 L HA 0.192 4.511 4.340 -0.035 0.000 0.218 115 L C 2.270 179.133 176.870 -0.013 0.000 1.125 115 L CA 0.252 55.081 54.840 -0.018 0.000 0.835 115 L CB -0.490 41.555 42.059 -0.023 0.000 0.953 115 L HN 0.309 nan 8.230 nan 0.000 0.454 116 L N 0.553 121.757 121.223 -0.030 0.000 2.012 116 L HA -0.168 4.151 4.340 -0.035 0.000 0.210 116 L C -0.146 176.716 176.870 -0.014 0.000 1.073 116 L CA 1.537 56.361 54.840 -0.026 0.000 0.748 116 L CB -1.850 40.185 42.059 -0.041 0.000 0.891 116 L HN 0.276 nan 8.230 nan 0.000 0.431 117 P HA -0.089 nan 4.420 nan 0.000 0.226 117 P C 1.608 178.912 177.300 0.007 0.000 1.153 117 P CA 1.152 64.248 63.100 -0.006 0.000 0.777 117 P CB 0.086 31.781 31.700 -0.008 0.000 0.794 118 L N -1.839 119.398 121.223 0.023 0.000 2.529 118 L HA 0.111 4.430 4.340 -0.035 0.000 0.223 118 L C 0.924 177.832 176.870 0.063 0.000 1.113 118 L CA -0.114 54.764 54.840 0.064 0.000 0.861 118 L CB -0.462 41.653 42.059 0.094 0.000 1.012 118 L HN -0.093 nan 8.230 nan 0.000 0.461 119 L N 2.938 124.173 121.223 0.020 0.000 2.418 119 L HA 0.162 4.481 4.340 -0.035 0.000 0.274 119 L C -1.878 174.947 176.870 -0.075 0.000 1.135 119 L CA -1.645 53.185 54.840 -0.015 0.000 0.870 119 L CB -0.192 41.869 42.059 0.003 0.000 1.154 119 L HN -0.118 nan 8.230 nan 0.000 0.462 120 P HA 0.089 nan 4.420 nan 0.000 0.275 120 P C -0.847 176.454 177.300 0.003 0.000 1.228 120 P CA -0.651 62.326 63.100 -0.206 0.000 0.786 120 P CB 0.800 32.206 31.700 -0.491 0.000 0.927 121 Q N 0.693 120.470 119.800 -0.037 0.000 2.337 121 Q HA 0.503 4.822 4.340 -0.035 0.000 0.270 121 Q C 0.329 176.270 176.000 -0.099 0.000 1.002 121 Q CA 0.882 56.655 55.803 -0.049 0.000 0.888 121 Q CB 0.160 28.855 28.738 -0.071 0.000 1.222 121 Q HN 0.781 nan 8.270 nan 0.000 0.400 122 G N 2.613 111.229 108.800 -0.306 0.000 2.694 122 G HA2 0.575 4.514 3.960 -0.035 0.000 0.246 122 G HA3 0.575 4.514 3.960 -0.035 0.000 0.246 122 G C -1.547 172.970 174.900 -0.638 0.000 1.205 122 G CA -0.669 44.193 45.100 -0.397 0.000 0.891 122 G HN 0.599 nan 8.290 nan 0.000 0.515 123 R N -1.338 118.827 120.500 -0.559 0.000 2.716 123 R HA 0.535 4.854 4.340 -0.035 0.000 0.271 123 R C 0.352 176.582 176.300 -0.117 0.000 1.028 123 R CA 0.650 56.549 56.100 -0.336 0.000 0.883 123 R CB 1.360 31.566 30.300 -0.156 0.000 1.250 123 R HN 2.296 nan 8.270 nan 0.000 0.465 124 G N 0.794 109.576 108.800 -0.030 0.000 2.498 124 G HA2 -0.237 3.702 3.960 -0.035 0.000 0.251 124 G HA3 -0.237 3.702 3.960 -0.035 0.000 0.251 124 G C -1.327 173.689 174.900 0.193 0.000 1.170 124 G CA -0.142 45.007 45.100 0.082 0.000 0.944 124 G HN 0.582 nan 8.290 nan 0.000 0.567 125 V N 0.988 121.035 119.914 0.223 0.000 2.513 125 V HA 0.749 4.849 4.120 -0.035 0.000 0.299 125 V C 0.673 176.878 176.094 0.185 0.000 1.035 125 V CA 0.060 62.475 62.300 0.191 0.000 0.889 125 V CB 1.303 33.196 31.823 0.116 0.000 0.988 125 V HN 1.996 nan 8.190 nan 0.000 0.440 126 A N 3.652 126.536 122.820 0.107 0.000 2.267 126 A HA 0.836 5.135 4.320 -0.035 0.000 0.315 126 A C 0.234 177.821 177.584 0.004 0.000 1.297 126 A CA -0.345 51.658 52.037 -0.057 0.000 0.865 126 A CB 0.657 19.506 19.000 -0.251 0.000 1.165 126 A HN 1.268 nan 8.150 nan 0.000 0.513 127 A N 3.322 126.178 122.820 0.060 0.000 2.366 127 A HA 0.646 4.946 4.320 -0.035 0.000 0.272 127 A C -0.292 177.269 177.584 -0.037 0.000 1.135 127 A CA -0.173 51.927 52.037 0.105 0.000 0.804 127 A CB 0.047 19.226 19.000 0.298 0.000 1.064 127 A HN 0.827 nan 8.150 nan 0.000 0.499 128 L N 2.944 124.138 121.223 -0.049 0.000 2.325 128 L HA 0.372 4.691 4.340 -0.035 0.000 0.281 128 L C 0.158 176.978 176.870 -0.082 0.000 1.004 128 L CA -0.646 54.107 54.840 -0.145 0.000 0.823 128 L CB 1.686 43.691 42.059 -0.091 0.000 1.236 128 L HN 0.765 nan 8.230 nan 0.000 0.415 129 Q N 5.017 124.714 119.800 -0.171 0.000 2.294 129 Q HA 0.493 4.813 4.340 -0.035 0.000 0.257 129 Q C -1.457 174.545 176.000 0.005 0.000 0.955 129 Q CA -0.216 55.591 55.803 0.008 0.000 0.936 129 Q CB 1.274 30.061 28.738 0.082 0.000 1.188 129 Q HN 0.627 nan 8.270 nan 0.000 0.420 130 L N 4.146 125.383 121.223 0.023 0.000 2.313 130 L HA 0.409 4.728 4.340 -0.035 0.000 0.268 130 L C -0.238 176.642 176.870 0.016 0.000 1.010 130 L CA -1.006 53.787 54.840 -0.079 0.000 0.814 130 L CB 1.204 43.181 42.059 -0.137 0.000 1.304 130 L HN 0.659 nan 8.230 nan 0.000 0.441 131 Y N -1.356 118.969 120.300 0.041 0.000 2.713 131 Y HA 0.641 5.170 4.550 -0.034 0.000 0.269 131 Y C 0.765 176.741 175.900 0.128 0.000 1.106 131 Y CA -0.306 57.828 58.100 0.058 0.000 1.174 131 Y CB 0.389 38.859 38.460 0.016 0.000 1.186 131 Y HN 0.681 nan 8.280 nan 0.000 0.555 132 G N 0.757 109.590 108.800 0.056 0.000 2.229 132 G HA2 -0.161 3.778 3.960 -0.035 0.000 0.189 132 G HA3 -0.161 3.778 3.960 -0.035 0.000 0.189 132 G C -0.143 174.849 174.900 0.153 0.000 1.000 132 G CA -0.181 45.047 45.100 0.215 0.000 0.663 132 G HN 0.566 nan 8.290 nan 0.000 0.493 133 K N -0.390 119.971 120.400 -0.064 0.000 2.536 133 K HA 0.727 5.026 4.320 -0.035 0.000 0.269 133 K C -3.339 173.196 176.600 -0.108 0.000 0.965 133 K CA -2.067 54.219 56.287 -0.001 0.000 0.860 133 K CB 2.194 34.724 32.500 0.051 0.000 1.423 133 K HN -0.032 nan 8.250 nan 0.000 0.438 134 P HA 0.060 nan 4.420 nan 0.000 0.270 134 P C -0.870 176.405 177.300 -0.041 0.000 1.227 134 P CA -0.317 62.773 63.100 -0.017 0.000 0.788 134 P CB 0.367 32.092 31.700 0.041 0.000 0.926 135 L N 2.691 123.891 121.223 -0.038 0.000 2.445 135 L HA 0.265 4.584 4.340 -0.035 0.000 0.252 135 L C -1.563 175.314 176.870 0.012 0.000 1.105 135 L CA -1.581 53.247 54.840 -0.021 0.000 0.943 135 L CB 1.624 43.651 42.059 -0.053 0.000 1.277 135 L HN 0.281 nan 8.230 nan 0.000 0.465 136 P HA -0.197 nan 4.420 nan 0.000 0.216 136 P C 1.654 178.972 177.300 0.029 0.000 1.150 136 P CA 0.864 63.997 63.100 0.055 0.000 0.837 136 P CB 0.610 32.371 31.700 0.101 0.000 0.786 137 L N -0.781 120.447 121.223 0.008 0.000 1.989 137 L HA -0.144 4.175 4.340 -0.035 0.000 0.211 137 L C 2.532 179.383 176.870 -0.031 0.000 1.071 137 L CA 1.812 56.630 54.840 -0.037 0.000 0.749 137 L CB -1.297 40.697 42.059 -0.108 0.000 0.890 137 L HN -0.175 nan 8.230 nan 0.000 0.431 138 L N -0.978 120.226 121.223 -0.032 0.000 2.056 138 L HA -0.175 4.144 4.340 -0.035 0.000 0.207 138 L C 2.501 179.362 176.870 -0.015 0.000 1.078 138 L CA 1.244 56.065 54.840 -0.032 0.000 0.749 138 L CB -0.551 41.481 42.059 -0.044 0.000 0.901 138 L HN 0.337 nan 8.230 nan 0.000 0.433 139 E N 0.063 120.259 120.200 -0.006 0.000 2.058 139 E HA -0.280 4.049 4.350 -0.035 0.000 0.194 139 E C 1.826 178.439 176.600 0.022 0.000 0.997 139 E CA 1.682 58.087 56.400 0.009 0.000 0.801 139 E CB -0.203 29.505 29.700 0.013 0.000 0.746 139 E HN 0.404 nan 8.360 nan 0.000 0.450 140 N N 0.650 119.361 118.700 0.018 0.000 2.084 140 N HA -0.163 4.556 4.740 -0.035 0.000 0.190 140 N C 1.692 177.215 175.510 0.023 0.000 1.030 140 N CA 1.663 54.725 53.050 0.020 0.000 0.849 140 N CB -0.172 38.325 38.487 0.016 0.000 1.012 140 N HN 0.148 nan 8.380 nan 0.000 0.423 141 A N 0.424 123.252 122.820 0.014 0.000 1.940 141 A HA -0.083 4.216 4.320 -0.035 0.000 0.219 141 A C 2.329 179.946 177.584 0.056 0.000 1.176 141 A CA 1.174 53.222 52.037 0.019 0.000 0.631 141 A CB -0.843 18.156 19.000 -0.001 0.000 0.814 141 A HN 0.394 nan 8.150 nan 0.000 0.446 142 L N -1.014 120.249 121.223 0.066 0.000 2.093 142 L HA -0.146 4.173 4.340 -0.035 0.000 0.208 142 L C 3.083 180.069 176.870 0.195 0.000 1.085 142 L CA 0.931 55.861 54.840 0.150 0.000 0.755 142 L CB -0.480 41.619 42.059 0.066 0.000 0.904 142 L HN 0.432 nan 8.230 nan 0.000 0.435 143 A N -0.486 122.396 122.820 0.103 0.000 1.933 143 A HA -0.175 4.124 4.320 -0.035 0.000 0.218 143 A C 2.134 179.743 177.584 0.041 0.000 1.175 143 A CA 1.339 53.419 52.037 0.071 0.000 0.628 143 A CB -0.296 18.731 19.000 0.045 0.000 0.814 143 A HN 0.330 nan 8.150 nan 0.000 0.444 144 E N -0.318 119.904 120.200 0.037 0.000 2.418 144 E HA -0.054 4.275 4.350 -0.035 0.000 0.197 144 E C 1.467 178.070 176.600 0.005 0.000 1.026 144 E CA 0.431 56.839 56.400 0.014 0.000 0.862 144 E CB -0.089 29.618 29.700 0.011 0.000 0.799 144 E HN 0.581 nan 8.360 nan 0.000 0.518 145 R N -0.632 119.891 120.500 0.038 0.000 2.393 145 R HA 0.143 4.462 4.340 -0.035 0.000 0.244 145 R C 0.809 176.985 176.300 -0.206 0.000 0.920 145 R CA 0.500 56.605 56.100 0.009 0.000 1.076 145 R CB 0.804 31.203 30.300 0.166 0.000 1.119 145 R HN 0.135 nan 8.270 nan 0.000 0.524 146 G N 0.496 109.187 108.800 -0.181 0.000 2.134 146 G HA2 -0.263 3.676 3.960 -0.035 0.000 0.209 146 G HA3 -0.263 3.676 3.960 -0.035 0.000 0.209 146 G C -0.425 174.249 174.900 -0.377 0.000 0.993 146 G CA -0.429 44.493 45.100 -0.296 0.000 0.669 146 G HN 0.262 nan 8.290 nan 0.000 0.519 147 Y N -0.217 120.079 120.300 -0.006 0.000 2.387 147 Y HA 0.683 5.213 4.550 -0.035 0.000 0.336 147 Y C 0.805 176.709 175.900 0.006 0.000 1.067 147 Y CA -1.059 57.042 58.100 0.003 0.000 1.114 147 Y CB 1.108 39.572 38.460 0.007 0.000 1.208 147 Y HN 0.213 nan 8.280 nan 0.000 0.458 148 R N 1.675 122.278 120.500 0.173 0.000 2.390 148 R HA 0.522 4.841 4.340 -0.035 0.000 0.291 148 R C -1.425 174.943 176.300 0.113 0.000 1.070 148 R CA -0.433 55.733 56.100 0.109 0.000 1.014 148 R CB 0.642 30.988 30.300 0.076 0.000 1.007 148 R HN 0.591 nan 8.270 nan 0.000 0.466 149 V N 6.182 126.142 119.914 0.076 0.000 2.461 149 V HA 0.160 4.259 4.120 -0.035 0.000 0.275 149 V C -0.225 175.897 176.094 0.046 0.000 1.047 149 V CA -0.574 61.756 62.300 0.050 0.000 0.955 149 V CB 1.152 32.993 31.823 0.031 0.000 0.988 149 V HN 0.580 nan 8.190 nan 0.000 0.471 150 L N 9.703 130.955 121.223 0.048 0.000 2.277 150 L HA 0.617 4.936 4.340 -0.035 0.000 0.284 150 L C -2.308 174.594 176.870 0.053 0.000 1.028 150 L CA -1.822 53.049 54.840 0.053 0.000 0.835 150 L CB 1.466 43.564 42.059 0.065 0.000 1.215 150 L HN 0.387 nan 8.230 nan 0.000 0.425 151 P HA 0.236 nan 4.420 nan 0.000 0.279 151 P C -1.228 176.133 177.300 0.101 0.000 1.239 151 P CA -0.208 62.924 63.100 0.054 0.000 0.789 151 P CB 1.259 32.985 31.700 0.043 0.000 0.933 152 L N 3.756 125.060 121.223 0.135 0.000 2.401 152 L HA 0.545 4.864 4.340 -0.035 0.000 0.263 152 L C 0.152 177.182 176.870 0.267 0.000 1.004 152 L CA -0.101 54.896 54.840 0.262 0.000 0.881 152 L CB 1.097 43.324 42.059 0.280 0.000 1.219 152 L HN 0.335 nan 8.230 nan 0.000 0.441 153 M N 5.348 125.103 119.600 0.258 0.000 2.122 153 M HA 0.382 4.841 4.480 -0.035 0.000 0.269 153 M C -2.109 174.021 176.300 -0.284 0.000 0.954 153 M CA -1.325 53.980 55.300 0.008 0.000 0.998 153 M CB 2.565 35.179 32.600 0.022 0.000 1.755 153 M HN 0.043 nan 8.290 nan 0.000 0.459 154 P HA 0.016 nan 4.420 nan 0.000 0.222 154 P C -0.800 176.018 177.300 -0.803 0.000 1.153 154 P CA 1.159 63.561 63.100 -1.162 0.000 0.798 154 P CB 0.223 31.225 31.700 -1.163 0.000 0.796 155 Y N -1.609 118.542 120.300 -0.247 0.000 2.534 155 Y HA 0.550 5.079 4.550 -0.034 0.000 0.345 155 Y C 0.480 176.279 175.900 -0.168 0.000 1.031 155 Y CA -1.049 56.939 58.100 -0.186 0.000 1.022 155 Y CB 2.129 40.470 38.460 -0.198 0.000 1.292 155 Y HN -0.351 nan 8.280 nan 0.000 0.459 156 R N 1.045 121.541 120.500 -0.006 0.000 2.670 156 R HA 0.585 4.904 4.340 -0.035 0.000 0.289 156 R C -1.790 174.452 176.300 -0.096 0.000 0.965 156 R CA -0.861 55.230 56.100 -0.015 0.000 0.899 156 R CB 1.187 31.503 30.300 0.026 0.000 1.173 156 R HN 0.860 nan 8.270 nan 0.000 0.456 157 H N 2.663 121.832 119.070 0.165 0.000 2.469 157 H HA 0.417 4.952 4.556 -0.035 0.000 0.342 157 H C -0.668 174.834 175.328 0.290 0.000 1.115 157 H CA -0.514 55.674 56.048 0.233 0.000 1.204 157 H CB 1.794 31.723 29.762 0.278 0.000 1.492 157 H HN 0.231 nan 8.280 nan 0.000 0.499 158 L N 4.677 126.064 121.223 0.273 0.000 2.334 158 L HA 0.456 4.775 4.340 -0.035 0.000 0.276 158 L C -2.264 174.422 176.870 -0.305 0.000 1.014 158 L CA -2.176 52.673 54.840 0.014 0.000 0.815 158 L CB 2.041 44.091 42.059 -0.016 0.000 1.268 158 L HN 0.469 nan 8.230 nan 0.000 0.428 159 P HA 0.046 nan 4.420 nan 0.000 0.274 159 P C -1.301 175.774 177.300 -0.375 0.000 1.246 159 P CA -0.294 62.218 63.100 -0.980 0.000 0.795 159 P CB 0.943 32.025 31.700 -1.031 0.000 1.006 160 D N 1.513 121.763 120.400 -0.249 0.000 2.485 160 D HA 0.234 4.853 4.640 -0.035 0.000 0.229 160 D C -1.829 174.400 176.300 -0.118 0.000 1.101 160 D CA -2.537 51.389 54.000 -0.124 0.000 0.906 160 D CB 0.455 41.218 40.800 -0.061 0.000 1.019 160 D HN -0.001 nan 8.370 nan 0.000 0.516 161 P HA -0.103 nan 4.420 nan 0.000 0.216 161 P C 0.817 178.076 177.300 -0.068 0.000 1.153 161 P CA 1.035 64.076 63.100 -0.100 0.000 0.848 161 P CB 0.515 32.164 31.700 -0.085 0.000 0.787 162 E N -0.673 119.498 120.200 -0.049 0.000 2.150 162 E HA -0.061 4.268 4.350 -0.035 0.000 0.193 162 E C 2.261 178.850 176.600 -0.018 0.000 0.985 162 E CA 1.407 57.788 56.400 -0.030 0.000 0.814 162 E CB -1.410 28.279 29.700 -0.018 0.000 0.752 162 E HN 0.217 nan 8.360 nan 0.000 0.466 163 G N 0.641 109.433 108.800 -0.014 0.000 2.408 163 G HA2 -0.221 3.718 3.960 -0.035 0.000 0.217 163 G HA3 -0.221 3.718 3.960 -0.035 0.000 0.217 163 G C 1.624 176.521 174.900 -0.005 0.000 1.150 163 G CA 0.636 45.748 45.100 0.021 0.000 0.776 163 G HN 0.182 nan 8.290 nan 0.000 0.542 164 I N 0.412 120.953 120.570 -0.048 0.000 2.163 164 I HA -0.161 3.988 4.170 -0.035 0.000 0.243 164 I C 2.700 178.748 176.117 -0.116 0.000 1.085 164 I CA 0.794 62.043 61.300 -0.085 0.000 1.347 164 I CB -0.173 37.770 38.000 -0.094 0.000 1.044 164 I HN 0.120 nan 8.210 nan 0.000 0.408 165 L N 0.003 121.172 121.223 -0.091 0.000 2.083 165 L HA -0.197 4.122 4.340 -0.035 0.000 0.209 165 L C 2.748 179.554 176.870 -0.106 0.000 1.083 165 L CA 1.335 56.117 54.840 -0.096 0.000 0.752 165 L CB -0.571 41.449 42.059 -0.065 0.000 0.899 165 L HN 0.191 nan 8.230 nan 0.000 0.433 166 R N -0.415 120.045 120.500 -0.067 0.000 2.096 166 R HA -0.176 4.143 4.340 -0.035 0.000 0.235 166 R C 2.189 178.315 176.300 -0.290 0.000 1.127 166 R CA 1.189 57.257 56.100 -0.052 0.000 0.968 166 R CB -0.459 29.916 30.300 0.124 0.000 0.861 166 R HN 0.199 nan 8.270 nan 0.000 0.440 167 L N 1.470 122.474 121.223 -0.366 0.000 2.072 167 L HA -0.117 4.202 4.340 -0.035 0.000 0.205 167 L C 2.238 178.801 176.870 -0.511 0.000 1.079 167 L CA 1.814 56.230 54.840 -0.708 0.000 0.752 167 L CB -0.592 41.216 42.059 -0.418 0.000 0.906 167 L HN 0.149 nan 8.230 nan 0.000 0.436 168 E N -0.534 119.465 120.200 -0.335 0.000 2.085 168 E HA -0.338 3.991 4.350 -0.035 0.000 0.194 168 E C 2.052 178.508 176.600 -0.239 0.000 0.994 168 E CA 1.622 57.854 56.400 -0.280 0.000 0.801 168 E CB -0.093 29.467 29.700 -0.233 0.000 0.743 168 E HN 0.624 nan 8.360 nan 0.000 0.453 169 E N 0.195 120.266 120.200 -0.214 0.000 2.106 169 E HA -0.130 4.199 4.350 -0.035 0.000 0.192 169 E C 1.739 178.235 176.600 -0.173 0.000 0.984 169 E CA 1.402 57.709 56.400 -0.154 0.000 0.806 169 E CB -0.267 29.369 29.700 -0.106 0.000 0.750 169 E HN 0.365 nan 8.360 nan 0.000 0.458 170 A N -0.054 122.595 122.820 -0.285 0.000 1.898 170 A HA -0.106 4.193 4.320 -0.035 0.000 0.216 170 A C 2.454 179.910 177.584 -0.215 0.000 1.181 170 A CA 1.467 53.343 52.037 -0.269 0.000 0.620 170 A CB -0.696 17.985 19.000 -0.532 0.000 0.819 170 A HN 0.201 nan 8.150 nan 0.000 0.442 171 V N 0.139 119.895 119.914 -0.264 0.000 2.295 171 V HA -0.239 3.860 4.120 -0.035 0.000 0.246 171 V C 2.483 178.508 176.094 -0.116 0.000 1.049 171 V CA 2.007 64.199 62.300 -0.180 0.000 1.024 171 V CB -0.675 31.029 31.823 -0.198 0.000 0.648 171 V HN 0.573 nan 8.190 nan 0.000 0.447 172 L N -0.685 120.467 121.223 -0.118 0.000 2.395 172 L HA -0.017 4.302 4.340 -0.035 0.000 0.218 172 L C 2.333 179.169 176.870 -0.056 0.000 1.130 172 L CA 0.922 55.716 54.840 -0.076 0.000 0.826 172 L CB -0.410 41.603 42.059 -0.076 0.000 0.941 172 L HN 0.229 nan 8.230 nan 0.000 0.451 173 R N 0.237 120.700 120.500 -0.061 0.000 2.320 173 R HA 0.115 4.434 4.340 -0.035 0.000 0.211 173 R C 1.151 177.436 176.300 -0.026 0.000 0.931 173 R CA 0.529 56.606 56.100 -0.037 0.000 1.071 173 R CB 0.091 30.372 30.300 -0.033 0.000 1.025 173 R HN 0.370 nan 8.270 nan 0.000 0.495 174 G N 1.604 110.385 108.800 -0.032 0.000 2.176 174 G HA2 -0.302 3.637 3.960 -0.035 0.000 0.252 174 G HA3 -0.302 3.637 3.960 -0.035 0.000 0.252 174 G C 0.298 175.193 174.900 -0.007 0.000 1.024 174 G CA 0.331 45.420 45.100 -0.018 0.000 0.755 174 G HN 0.475 nan 8.290 nan 0.000 0.507 175 E N -1.244 118.949 120.200 -0.013 0.000 2.474 175 E HA 0.381 4.710 4.350 -0.035 0.000 0.195 175 E C 0.499 177.119 176.600 0.033 0.000 1.039 175 E CA 0.502 56.913 56.400 0.018 0.000 0.881 175 E CB 1.274 30.994 29.700 0.032 0.000 0.970 175 E HN 0.569 nan 8.360 nan 0.000 0.486 176 V N 0.370 120.285 119.914 0.001 0.000 2.733 176 V HA 0.150 4.249 4.120 -0.035 0.000 0.306 176 V C -0.770 175.316 176.094 -0.013 0.000 1.084 176 V CA -0.591 61.711 62.300 0.004 0.000 0.905 176 V CB 2.012 33.813 31.823 -0.036 0.000 1.010 176 V HN -0.058 nan 8.190 nan 0.000 0.424 177 D N 4.702 125.104 120.400 0.002 0.000 2.338 177 D HA 0.392 5.011 4.640 -0.035 0.000 0.208 177 D C 0.509 176.780 176.300 -0.048 0.000 0.997 177 D CA 1.271 55.270 54.000 -0.002 0.000 0.880 177 D CB 1.391 42.218 40.800 0.045 0.000 0.980 177 D HN 0.822 nan 8.370 nan 0.000 0.509 178 A N 0.385 123.145 122.820 -0.100 0.000 2.606 178 A HA 0.589 4.888 4.320 -0.035 0.000 0.293 178 A C -2.064 175.387 177.584 -0.222 0.000 1.082 178 A CA -0.562 51.335 52.037 -0.234 0.000 0.685 178 A CB 1.913 20.594 19.000 -0.532 0.000 1.284 178 A HN 0.030 nan 8.150 nan 0.000 0.408 179 L N 1.220 122.287 121.223 -0.259 0.000 2.441 179 L HA 0.784 5.103 4.340 -0.035 0.000 0.270 179 L C -0.142 176.472 176.870 -0.427 0.000 0.973 179 L CA -0.346 54.282 54.840 -0.354 0.000 0.842 179 L CB 1.295 43.118 42.059 -0.392 0.000 1.239 179 L HN 1.183 nan 8.230 nan 0.000 0.406 180 A N 5.279 127.841 122.820 -0.429 0.000 2.252 180 A HA 0.686 4.985 4.320 -0.035 0.000 0.309 180 A C -1.114 176.202 177.584 -0.447 0.000 1.285 180 A CA -0.174 51.690 52.037 -0.287 0.000 0.900 180 A CB -0.300 18.641 19.000 -0.097 0.000 1.157 180 A HN 0.554 nan 8.150 nan 0.000 0.536 181 F N 2.454 122.333 119.950 -0.118 0.000 2.411 181 F HA 0.348 4.855 4.527 -0.034 0.000 0.352 181 F C 1.344 177.071 175.800 -0.122 0.000 1.123 181 F CA -0.470 57.443 58.000 -0.145 0.000 1.044 181 F CB 2.049 40.995 39.000 -0.091 0.000 1.135 181 F HN 0.453 nan 8.300 nan 0.000 0.461 182 V N 0.428 120.339 119.914 -0.005 0.000 3.506 182 V HA 0.572 4.671 4.120 -0.035 0.000 0.263 182 V C 0.605 176.690 176.094 -0.014 0.000 1.203 182 V CA 0.533 62.832 62.300 -0.002 0.000 1.133 182 V CB -0.470 31.344 31.823 -0.015 0.000 0.802 182 V HN 0.649 nan 8.190 nan 0.000 0.459 183 A N -0.813 121.990 122.820 -0.027 0.000 2.549 183 A HA 0.879 5.178 4.320 -0.035 0.000 0.297 183 A C 0.936 178.456 177.584 -0.107 0.000 1.061 183 A CA -0.014 51.974 52.037 -0.081 0.000 0.690 183 A CB 1.513 20.442 19.000 -0.119 0.000 1.287 183 A HN 0.703 nan 8.150 nan 0.000 0.402 184 A N 1.195 123.921 122.820 -0.157 0.000 1.917 184 A HA -0.115 4.184 4.320 -0.035 0.000 0.219 184 A C 1.761 179.229 177.584 -0.193 0.000 1.182 184 A CA 2.045 53.972 52.037 -0.184 0.000 0.633 184 A CB -0.871 17.993 19.000 -0.227 0.000 0.819 184 A HN 0.855 nan 8.150 nan 0.000 0.448 185 I N -0.637 119.781 120.570 -0.253 0.000 2.248 185 I HA -0.372 3.777 4.170 -0.035 0.000 0.248 185 I C 2.768 178.626 176.117 -0.432 0.000 1.107 185 I CA 1.844 62.873 61.300 -0.452 0.000 1.373 185 I CB -0.460 37.170 38.000 -0.615 0.000 1.055 185 I HN 0.500 nan 8.210 nan 0.000 0.418 186 Q N -0.124 119.571 119.800 -0.174 0.000 2.079 186 Q HA -0.154 4.165 4.340 -0.035 0.000 0.200 186 Q C 2.384 178.441 176.000 0.094 0.000 0.974 186 Q CA 1.446 57.279 55.803 0.048 0.000 0.840 186 Q CB -0.138 28.683 28.738 0.139 0.000 0.898 186 Q HN 0.374 nan 8.270 nan 0.000 0.430 187 V N 1.368 121.213 119.914 -0.115 0.000 2.295 187 V HA -0.275 3.824 4.120 -0.035 0.000 0.246 187 V C 1.920 177.963 176.094 -0.087 0.000 1.049 187 V CA 2.090 64.188 62.300 -0.337 0.000 1.024 187 V CB -0.552 30.962 31.823 -0.517 0.000 0.648 187 V HN 0.370 nan 8.190 nan 0.000 0.447 188 E N -0.364 119.803 120.200 -0.055 0.000 2.051 188 E HA -0.202 4.127 4.350 -0.035 0.000 0.192 188 E C 2.186 178.852 176.600 0.110 0.000 0.991 188 E CA 1.469 57.906 56.400 0.062 0.000 0.799 188 E CB -0.254 29.487 29.700 0.068 0.000 0.748 188 E HN 0.498 nan 8.360 nan 0.000 0.449 189 F N 0.823 120.774 119.950 0.002 0.000 2.126 189 F HA -0.159 4.347 4.527 -0.035 0.000 0.299 189 F C 2.282 178.027 175.800 -0.092 0.000 1.096 189 F CA 0.684 58.670 58.000 -0.023 0.000 1.255 189 F CB -0.977 38.016 39.000 -0.011 0.000 0.997 189 F HN 0.065 nan 8.300 nan 0.000 0.479 190 L N -0.646 120.626 121.223 0.082 0.000 1.989 190 L HA -0.208 4.111 4.340 -0.035 0.000 0.211 190 L C 2.185 178.836 176.870 -0.365 0.000 1.071 190 L CA 1.932 56.693 54.840 -0.132 0.000 0.749 190 L CB -1.231 40.762 42.059 -0.110 0.000 0.890 190 L HN 0.011 nan 8.230 nan 0.000 0.431 191 F N 0.165 119.797 119.950 -0.530 0.000 2.206 191 F HA -0.098 4.407 4.527 -0.035 0.000 0.298 191 F C 2.445 177.817 175.800 -0.713 0.000 1.090 191 F CA 1.485 58.915 58.000 -0.950 0.000 1.323 191 F CB -0.350 37.306 39.000 -2.240 0.000 1.028 191 F HN 0.185 nan 8.300 nan 0.000 0.492 192 E N -0.525 119.548 120.200 -0.212 0.000 2.150 192 E HA -0.104 4.225 4.350 -0.035 0.000 0.193 192 E C 2.304 178.909 176.600 0.009 0.000 0.985 192 E CA 0.948 57.377 56.400 0.048 0.000 0.814 192 E CB -0.384 29.438 29.700 0.204 0.000 0.752 192 E HN 0.424 nan 8.360 nan 0.000 0.466 193 G N 0.436 109.205 108.800 -0.051 0.000 3.088 193 G HA2 0.288 4.227 3.960 -0.035 0.000 0.217 193 G HA3 0.288 4.227 3.960 -0.035 0.000 0.217 193 G C 0.362 175.204 174.900 -0.097 0.000 1.159 193 G CA 0.167 45.229 45.100 -0.063 0.000 0.760 193 G HN 0.235 nan 8.290 nan 0.000 0.550 194 A N 0.415 123.147 122.820 -0.146 0.000 2.371 194 A HA 0.495 4.794 4.320 -0.035 0.000 0.257 194 A C 1.393 178.926 177.584 -0.085 0.000 1.089 194 A CA -0.304 51.637 52.037 -0.160 0.000 0.794 194 A CB 0.692 19.531 19.000 -0.269 0.000 1.029 194 A HN 0.153 nan 8.150 nan 0.000 0.488 195 K N 0.107 120.462 120.400 -0.076 0.000 2.155 195 K HA -0.054 4.245 4.320 -0.035 0.000 0.203 195 K C -0.341 176.247 176.600 -0.020 0.000 1.052 195 K CA 1.053 57.317 56.287 -0.038 0.000 0.948 195 K CB 0.229 32.706 32.500 -0.040 0.000 0.728 195 K HN 0.713 nan 8.250 nan 0.000 0.448 196 D N 0.052 120.430 120.400 -0.036 0.000 2.552 196 D HA 0.123 4.742 4.640 -0.035 0.000 0.285 196 D C -2.024 174.281 176.300 0.009 0.000 1.206 196 D CA -2.014 51.984 54.000 -0.002 0.000 0.826 196 D CB 1.115 41.910 40.800 -0.010 0.000 1.179 196 D HN -0.142 nan 8.370 nan 0.000 0.508 197 P HA -0.155 nan 4.420 nan 0.000 0.218 197 P C 1.428 178.891 177.300 0.272 0.000 1.149 197 P CA 0.737 63.938 63.100 0.168 0.000 0.817 197 P CB 0.670 32.544 31.700 0.290 0.000 0.785 198 K N 0.380 120.898 120.400 0.195 0.000 2.026 198 K HA -0.119 4.180 4.320 -0.035 0.000 0.208 198 K C 2.164 178.842 176.600 0.129 0.000 1.048 198 K CA 1.606 57.991 56.287 0.164 0.000 0.929 198 K CB -0.610 31.957 32.500 0.111 0.000 0.713 198 K HN -0.041 nan 8.250 nan 0.000 0.439 199 A N 0.985 123.854 122.820 0.082 0.000 1.933 199 A HA -0.130 4.169 4.320 -0.035 0.000 0.218 199 A C 2.016 179.629 177.584 0.049 0.000 1.175 199 A CA 1.165 53.232 52.037 0.050 0.000 0.628 199 A CB -0.527 18.483 19.000 0.017 0.000 0.814 199 A HN 0.374 nan 8.150 nan 0.000 0.444 200 L N -0.057 121.189 121.223 0.038 0.000 2.056 200 L HA -0.096 4.223 4.340 -0.035 0.000 0.207 200 L C 2.476 179.449 176.870 0.171 0.000 1.078 200 L CA 2.238 57.072 54.840 -0.011 0.000 0.749 200 L CB -0.600 41.303 42.059 -0.260 0.000 0.901 200 L HN 0.511 nan 8.230 nan 0.000 0.433 201 R N -0.626 120.087 120.500 0.355 0.000 2.080 201 R HA -0.211 4.108 4.340 -0.035 0.000 0.236 201 R C 2.271 178.681 176.300 0.183 0.000 1.137 201 R CA 1.719 58.022 56.100 0.338 0.000 0.943 201 R CB -0.482 29.982 30.300 0.273 0.000 0.846 201 R HN 0.419 nan 8.270 nan 0.000 0.431 202 E N 0.538 120.817 120.200 0.133 0.000 2.085 202 E HA -0.210 4.119 4.350 -0.035 0.000 0.194 202 E C 1.734 178.381 176.600 0.077 0.000 0.994 202 E CA 1.596 58.050 56.400 0.089 0.000 0.801 202 E CB -0.179 29.562 29.700 0.068 0.000 0.743 202 E HN 0.484 nan 8.360 nan 0.000 0.453 203 A N 1.188 124.048 122.820 0.067 0.000 1.883 203 A HA -0.145 4.155 4.320 -0.035 0.000 0.217 203 A C 2.425 180.044 177.584 0.059 0.000 1.186 203 A CA 1.356 53.418 52.037 0.042 0.000 0.624 203 A CB -0.750 18.256 19.000 0.009 0.000 0.822 203 A HN 0.325 nan 8.150 nan 0.000 0.444 204 L N -0.205 121.079 121.223 0.101 0.000 2.465 204 L HA -0.061 4.258 4.340 -0.035 0.000 0.224 204 L C 1.411 178.359 176.870 0.130 0.000 1.145 204 L CA 0.397 55.316 54.840 0.132 0.000 0.834 204 L CB -0.342 41.852 42.059 0.225 0.000 0.944 204 L HN 0.355 nan 8.230 nan 0.000 0.451 205 N N -1.238 117.529 118.700 0.113 0.000 2.299 205 N HA -0.006 4.714 4.740 -0.035 0.000 0.187 205 N C 1.355 176.917 175.510 0.087 0.000 1.099 205 N CA 1.081 54.193 53.050 0.104 0.000 0.867 205 N CB 0.543 39.086 38.487 0.092 0.000 0.974 205 N HN 0.431 nan 8.380 nan 0.000 0.477 206 T N -2.940 111.654 114.554 0.068 0.000 3.413 206 T HA 0.261 4.590 4.350 -0.035 0.000 0.187 206 T C 1.722 176.440 174.700 0.030 0.000 0.961 206 T CA -0.194 61.937 62.100 0.051 0.000 1.085 206 T CB 0.822 69.716 68.868 0.044 0.000 1.345 206 T HN -0.217 nan 8.240 nan 0.000 0.326 207 R N 0.479 120.990 120.500 0.019 0.000 2.119 207 R HA 0.298 4.617 4.340 -0.035 0.000 0.222 207 R C -0.046 176.246 176.300 -0.014 0.000 1.088 207 R CA 0.485 56.586 56.100 0.002 0.000 0.984 207 R CB 0.052 30.353 30.300 0.002 0.000 0.884 207 R HN 0.311 nan 8.270 nan 0.000 0.447 208 V N 2.003 121.912 119.914 -0.008 0.000 2.398 208 V HA 0.209 4.308 4.120 -0.035 0.000 0.286 208 V C -0.357 175.723 176.094 -0.023 0.000 1.026 208 V CA -0.697 61.586 62.300 -0.027 0.000 0.868 208 V CB 1.665 33.473 31.823 -0.025 0.000 0.982 208 V HN 0.071 nan 8.190 nan 0.000 0.443 209 K N 3.576 123.926 120.400 -0.084 0.000 2.262 209 K HA 0.651 4.950 4.320 -0.035 0.000 0.282 209 K C 0.050 176.639 176.600 -0.017 0.000 1.066 209 K CA -0.196 56.040 56.287 -0.086 0.000 0.901 209 K CB 1.512 33.808 32.500 -0.339 0.000 1.089 209 K HN 0.827 nan 8.250 nan 0.000 0.476 210 A N 4.907 127.810 122.820 0.138 0.000 2.362 210 A HA 0.358 4.657 4.320 -0.035 0.000 0.276 210 A C -0.301 177.408 177.584 0.209 0.000 1.153 210 A CA -0.469 51.694 52.037 0.211 0.000 0.813 210 A CB 0.001 19.184 19.000 0.305 0.000 1.081 210 A HN 0.693 nan 8.150 nan 0.000 0.507 211 L N 2.156 123.467 121.223 0.147 0.000 2.341 211 L HA 0.722 5.041 4.340 -0.035 0.000 0.278 211 L C 0.270 177.248 176.870 0.179 0.000 1.005 211 L CA -0.498 54.426 54.840 0.140 0.000 0.818 211 L CB 1.902 43.967 42.059 0.011 0.000 1.259 211 L HN 0.729 nan 8.230 nan 0.000 0.418 212 A N 3.043 125.925 122.820 0.105 0.000 2.343 212 A HA 0.721 5.020 4.320 -0.035 0.000 0.316 212 A C -0.643 176.943 177.584 0.003 0.000 1.104 212 A CA -0.516 51.563 52.037 0.069 0.000 0.768 212 A CB 1.671 20.672 19.000 0.003 0.000 1.213 212 A HN 0.409 nan 8.150 nan 0.000 0.456 213 V N 2.605 122.535 119.914 0.027 0.000 2.353 213 V HA 0.608 4.707 4.120 -0.035 0.000 0.264 213 V C 0.889 176.964 176.094 -0.032 0.000 1.049 213 V CA 1.034 63.337 62.300 0.005 0.000 0.896 213 V CB -0.121 31.725 31.823 0.038 0.000 1.025 213 V HN 1.987 nan 8.190 nan 0.000 0.475 214 G N 4.706 113.471 108.800 -0.059 0.000 2.705 214 G HA2 -0.148 3.791 3.960 -0.035 0.000 0.686 214 G HA3 -0.148 3.791 3.960 -0.035 0.000 0.686 214 G C 0.170 175.018 174.900 -0.086 0.000 1.285 214 G CA 0.051 45.109 45.100 -0.069 0.000 0.800 214 G HN 0.868 nan 8.290 nan 0.000 0.611 215 R N 0.542 120.990 120.500 -0.086 0.000 2.117 215 R HA -0.041 4.278 4.340 -0.035 0.000 0.243 215 R C 2.637 178.877 176.300 -0.100 0.000 1.143 215 R CA 2.995 59.042 56.100 -0.089 0.000 0.968 215 R CB -0.729 29.524 30.300 -0.078 0.000 0.863 215 R HN 0.895 nan 8.270 nan 0.000 0.444 216 V N 0.087 119.935 119.914 -0.110 0.000 2.295 216 V HA -0.263 3.837 4.120 -0.035 0.000 0.246 216 V C 2.096 178.102 176.094 -0.147 0.000 1.049 216 V CA 2.440 64.654 62.300 -0.143 0.000 1.024 216 V CB -0.819 30.901 31.823 -0.172 0.000 0.648 216 V HN 0.485 nan 8.190 nan 0.000 0.447 217 T N 0.366 114.844 114.554 -0.127 0.000 2.746 217 T HA -0.140 4.189 4.350 -0.035 0.000 0.267 217 T C 2.085 176.709 174.700 -0.128 0.000 1.039 217 T CA 1.553 63.578 62.100 -0.126 0.000 1.142 217 T CB -0.454 68.368 68.868 -0.077 0.000 0.866 217 T HN 0.572 nan 8.240 nan 0.000 0.444 218 A N 2.139 124.897 122.820 -0.103 0.000 1.908 218 A HA -0.185 4.114 4.320 -0.035 0.000 0.218 218 A C 2.106 179.631 177.584 -0.098 0.000 1.181 218 A CA 1.836 53.817 52.037 -0.093 0.000 0.627 218 A CB -0.730 18.219 19.000 -0.086 0.000 0.818 218 A HN 0.345 nan 8.150 nan 0.000 0.445 219 D N 0.043 120.381 120.400 -0.104 0.000 2.149 219 D HA -0.076 4.544 4.640 -0.035 0.000 0.198 219 D C 2.180 178.415 176.300 -0.107 0.000 0.990 219 D CA 1.474 55.412 54.000 -0.104 0.000 0.839 219 D CB -0.404 40.331 40.800 -0.108 0.000 0.948 219 D HN 0.451 nan 8.370 nan 0.000 0.460 220 A N 0.471 123.224 122.820 -0.113 0.000 1.930 220 A HA -0.103 4.196 4.320 -0.035 0.000 0.217 220 A C 2.380 179.928 177.584 -0.059 0.000 1.175 220 A CA 0.791 52.784 52.037 -0.074 0.000 0.627 220 A CB -0.696 18.242 19.000 -0.103 0.000 0.815 220 A HN 0.203 nan 8.150 nan 0.000 0.443 221 L N -1.229 119.913 121.223 -0.135 0.000 2.046 221 L HA -0.167 4.152 4.340 -0.035 0.000 0.208 221 L C 2.783 179.590 176.870 -0.106 0.000 1.077 221 L CA 1.756 56.511 54.840 -0.142 0.000 0.747 221 L CB -0.388 41.594 42.059 -0.127 0.000 0.896 221 L HN 0.440 nan 8.230 nan 0.000 0.432 222 R N 0.309 120.750 120.500 -0.098 0.000 2.096 222 R HA -0.240 4.079 4.340 -0.035 0.000 0.235 222 R C 2.218 178.429 176.300 -0.148 0.000 1.127 222 R CA 1.607 57.647 56.100 -0.100 0.000 0.968 222 R CB -0.079 30.169 30.300 -0.087 0.000 0.861 222 R HN 0.232 nan 8.270 nan 0.000 0.440 223 E N -0.226 119.866 120.200 -0.180 0.000 2.114 223 E HA -0.222 4.107 4.350 -0.035 0.000 0.199 223 E C 0.817 177.110 176.600 -0.510 0.000 1.008 223 E CA 1.812 58.018 56.400 -0.323 0.000 0.810 223 E CB -0.333 29.167 29.700 -0.333 0.000 0.739 223 E HN 0.509 nan 8.360 nan 0.000 0.456 224 W N -0.445 120.634 121.300 -0.369 0.000 3.388 224 W HA 0.363 5.002 4.660 -0.035 0.000 0.324 224 W C 1.112 177.371 176.519 -0.434 0.000 1.250 224 W CA 0.422 57.430 57.345 -0.561 0.000 1.809 224 W CB 0.479 29.202 29.460 -1.229 0.000 1.083 224 W HN 0.328 nan 8.180 nan 0.000 0.685 225 G N 0.213 108.931 108.800 -0.136 0.000 2.143 225 G HA2 -0.280 3.659 3.960 -0.035 0.000 0.249 225 G HA3 -0.280 3.659 3.960 -0.035 0.000 0.249 225 G C -0.177 174.708 174.900 -0.026 0.000 0.981 225 G CA 0.071 45.128 45.100 -0.071 0.000 0.665 225 G HN 0.038 nan 8.290 nan 0.000 0.528 226 V N 0.805 120.697 119.914 -0.038 0.000 2.439 226 V HA 0.440 4.540 4.120 -0.035 0.000 0.282 226 V C 0.773 176.881 176.094 0.024 0.000 1.039 226 V CA -0.596 61.719 62.300 0.025 0.000 0.913 226 V CB 1.773 33.630 31.823 0.057 0.000 0.983 226 V HN 0.335 nan 8.190 nan 0.000 0.460 227 K N 6.633 127.067 120.400 0.057 0.000 2.273 227 K HA 0.334 4.633 4.320 -0.035 0.000 0.287 227 K C -2.435 174.228 176.600 0.105 0.000 1.089 227 K CA -1.562 54.763 56.287 0.063 0.000 0.909 227 K CB 0.778 33.320 32.500 0.071 0.000 1.123 227 K HN 0.393 nan 8.250 nan 0.000 0.473 228 P HA -0.068 nan 4.420 nan 0.000 0.265 228 P C -0.158 177.255 177.300 0.189 0.000 1.193 228 P CA -0.074 63.102 63.100 0.126 0.000 0.765 228 P CB 0.338 32.068 31.700 0.050 0.000 0.823 229 F N 3.108 123.133 119.950 0.125 0.000 2.206 229 F HA 0.054 4.558 4.527 -0.038 0.000 0.298 229 F C 0.418 176.380 175.800 0.270 0.000 1.090 229 F CA 1.119 59.230 58.000 0.185 0.000 1.323 229 F CB 0.033 39.162 39.000 0.215 0.000 1.028 229 F HN 0.279 nan 8.300 nan 0.000 0.492 230 Y N -0.104 120.255 120.300 0.099 0.000 2.482 230 Y HA 0.532 5.064 4.550 -0.030 0.000 0.334 230 Y C -1.853 174.086 175.900 0.065 0.000 1.091 230 Y CA -1.849 56.263 58.100 0.019 0.000 1.027 230 Y CB 1.386 39.929 38.460 0.138 0.000 1.306 230 Y HN -0.301 nan 8.280 nan 0.000 0.446 231 V N 5.599 125.010 119.914 -0.839 0.000 2.444 231 V HA 0.309 4.408 4.120 -0.035 0.000 0.294 231 V C -0.922 174.634 176.094 -0.897 0.000 1.022 231 V CA -0.713 61.217 62.300 -0.616 0.000 0.850 231 V CB 1.610 33.254 31.823 -0.298 0.000 0.992 231 V HN 0.805 nan 8.190 nan 0.000 0.426 232 D N 2.734 122.799 120.400 -0.559 0.000 2.175 232 D HA 0.418 5.037 4.640 -0.035 0.000 0.248 232 D C 0.434 176.669 176.300 -0.108 0.000 1.047 232 D CA -0.267 53.587 54.000 -0.244 0.000 0.883 232 D CB 1.533 42.357 40.800 0.039 0.000 1.180 232 D HN 0.644 nan 8.370 nan 0.000 0.438 233 E N 1.324 121.496 120.200 -0.046 0.000 2.734 233 E HA 0.132 4.461 4.350 -0.035 0.000 0.211 233 E C -0.055 176.548 176.600 0.004 0.000 0.991 233 E CA -0.207 56.175 56.400 -0.029 0.000 1.065 233 E CB 0.785 30.461 29.700 -0.040 0.000 1.047 233 E HN 0.564 nan 8.360 nan 0.000 0.470 234 T N -1.942 112.630 114.554 0.030 0.000 2.922 234 T HA 0.303 4.633 4.350 -0.035 0.000 0.281 234 T C 0.647 175.372 174.700 0.041 0.000 1.005 234 T CA -0.684 61.440 62.100 0.040 0.000 0.982 234 T CB 1.637 70.542 68.868 0.060 0.000 1.158 234 T HN -0.230 nan 8.240 nan 0.000 0.566 235 E N 0.201 120.427 120.200 0.043 0.000 2.585 235 E HA 0.259 4.588 4.350 -0.035 0.000 0.206 235 E C -0.283 176.356 176.600 0.064 0.000 1.007 235 E CA -0.168 56.261 56.400 0.048 0.000 1.028 235 E CB 0.329 30.050 29.700 0.034 0.000 1.087 235 E HN 0.468 nan 8.360 nan 0.000 0.455 236 R N 0.571 121.116 120.500 0.075 0.000 2.338 236 R HA 0.377 4.696 4.340 -0.035 0.000 0.317 236 R C 1.511 177.879 176.300 0.112 0.000 0.968 236 R CA -0.334 55.816 56.100 0.083 0.000 0.849 236 R CB 1.490 31.834 30.300 0.073 0.000 1.128 236 R HN 0.031 nan 8.270 nan 0.000 0.448 237 L N 1.789 123.082 121.223 0.117 0.000 2.083 237 L HA -0.147 4.172 4.340 -0.035 0.000 0.209 237 L C 2.278 179.240 176.870 0.154 0.000 1.083 237 L CA 1.781 56.711 54.840 0.151 0.000 0.752 237 L CB -0.407 41.737 42.059 0.141 0.000 0.899 237 L HN 0.945 nan 8.230 nan 0.000 0.433 238 G N -1.267 107.603 108.800 0.117 0.000 2.442 238 G HA2 -0.319 3.620 3.960 -0.035 0.000 0.219 238 G HA3 -0.319 3.620 3.960 -0.035 0.000 0.219 238 G C 1.805 176.784 174.900 0.132 0.000 1.141 238 G CA 1.110 46.276 45.100 0.111 0.000 0.763 238 G HN 0.374 nan 8.290 nan 0.000 0.554 239 S N -0.300 115.482 115.700 0.137 0.000 2.383 239 S HA -0.055 4.394 4.470 -0.035 0.000 0.227 239 S C 2.299 177.043 174.600 0.240 0.000 1.026 239 S CA 1.237 59.533 58.200 0.160 0.000 0.981 239 S CB -0.257 63.030 63.200 0.145 0.000 0.818 239 S HN 0.262 nan 8.310 nan 0.000 0.472 240 L N 1.620 123.002 121.223 0.265 0.000 2.017 240 L HA 0.029 4.348 4.340 -0.035 0.000 0.208 240 L C 2.098 179.174 176.870 0.344 0.000 1.073 240 L CA 1.827 56.889 54.840 0.370 0.000 0.745 240 L CB -0.621 41.606 42.059 0.280 0.000 0.894 240 L HN 0.378 nan 8.230 nan 0.000 0.432 241 L N -1.077 120.313 121.223 0.278 0.000 2.072 241 L HA -0.154 4.165 4.340 -0.035 0.000 0.205 241 L C 2.696 179.743 176.870 0.295 0.000 1.079 241 L CA 0.708 55.738 54.840 0.317 0.000 0.752 241 L CB -0.726 41.523 42.059 0.315 0.000 0.906 241 L HN 0.323 nan 8.230 nan 0.000 0.436 242 Q N 0.041 119.953 119.800 0.186 0.000 2.124 242 Q HA -0.115 4.204 4.340 -0.035 0.000 0.202 242 Q C 2.315 178.307 176.000 -0.015 0.000 0.977 242 Q CA 1.705 57.566 55.803 0.097 0.000 0.850 242 Q CB -0.693 28.088 28.738 0.072 0.000 0.901 242 Q HN 0.553 nan 8.270 nan 0.000 0.429 243 G N 0.171 108.911 108.800 -0.100 0.000 2.408 243 G HA2 -0.241 3.699 3.960 -0.035 0.000 0.217 243 G HA3 -0.241 3.699 3.960 -0.035 0.000 0.217 243 G C 1.269 175.619 174.900 -0.916 0.000 1.150 243 G CA 0.459 45.211 45.100 -0.579 0.000 0.776 243 G HN 0.323 nan 8.290 nan 0.000 0.542 244 F N 1.948 121.527 119.950 -0.618 0.000 2.095 244 F HA -0.013 4.495 4.527 -0.032 0.000 0.298 244 F C 2.537 178.341 175.800 0.006 0.000 1.104 244 F CA 1.556 59.446 58.000 -0.183 0.000 1.232 244 F CB -0.359 38.664 39.000 0.039 0.000 0.987 244 F HN 0.059 nan 8.300 nan 0.000 0.475 245 K N 0.018 120.337 120.400 -0.135 0.000 2.032 245 K HA -0.252 4.047 4.320 -0.035 0.000 0.209 245 K C 2.339 178.860 176.600 -0.132 0.000 1.048 245 K CA 1.814 58.012 56.287 -0.148 0.000 0.927 245 K CB -0.429 32.074 32.500 0.004 0.000 0.712 245 K HN 0.279 nan 8.250 nan 0.000 0.441 246 R N 1.093 121.518 120.500 -0.126 0.000 2.083 246 R HA -0.167 4.152 4.340 -0.035 0.000 0.237 246 R C 2.251 178.495 176.300 -0.093 0.000 1.137 246 R CA 1.658 57.697 56.100 -0.102 0.000 0.951 246 R CB -0.357 29.882 30.300 -0.102 0.000 0.851 246 R HN 0.198 nan 8.270 nan 0.000 0.434 247 A N 1.037 123.774 122.820 -0.139 0.000 1.978 247 A HA -0.122 4.177 4.320 -0.035 0.000 0.220 247 A C 2.224 179.861 177.584 0.088 0.000 1.170 247 A CA 1.329 53.303 52.037 -0.105 0.000 0.636 247 A CB -0.483 18.355 19.000 -0.271 0.000 0.810 247 A HN 0.395 nan 8.150 nan 0.000 0.448 248 L N -1.093 120.195 121.223 0.108 0.000 2.056 248 L HA -0.232 4.088 4.340 -0.035 0.000 0.207 248 L C 2.864 179.761 176.870 0.045 0.000 1.078 248 L CA 1.456 56.360 54.840 0.107 0.000 0.749 248 L CB -0.538 41.432 42.059 -0.149 0.000 0.901 248 L HN 0.463 nan 8.230 nan 0.000 0.433 249 Q N 0.060 119.855 119.800 -0.007 0.000 2.135 249 Q HA -0.253 4.067 4.340 -0.035 0.000 0.204 249 Q C 2.095 178.101 176.000 0.010 0.000 0.981 249 Q CA 1.599 57.398 55.803 -0.008 0.000 0.856 249 Q CB -0.042 28.682 28.738 -0.024 0.000 0.902 249 Q HN 0.450 nan 8.270 nan 0.000 0.425 250 K N 0.618 121.026 120.400 0.015 0.000 2.296 250 K HA -0.066 4.233 4.320 -0.035 0.000 0.200 250 K C 0.781 177.405 176.600 0.041 0.000 1.048 250 K CA 0.484 56.781 56.287 0.017 0.000 0.966 250 K CB 0.156 32.655 32.500 -0.003 0.000 0.754 250 K HN 0.336 nan 8.250 nan 0.000 0.466 251 E N 0.000 120.249 120.200 0.082 0.000 2.725 251 E HA 0.000 4.329 4.350 -0.035 0.000 0.291 251 E CA 0.000 56.467 56.400 0.111 0.000 0.976 251 E CB 0.000 29.835 29.700 0.226 0.000 0.812 251 E HN 0.000 nan 8.360 nan 0.000 0.440