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 1zk1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNRLDGKVAI ITGGTLGIGL AIATKFVEEG AKVMITDRHS DVGEKAAKSV DATA SEQUENCE GTPDQIQFFQ HDSSDEDGWT KLFDATEKAF GPVSTLVNNA GIAVNKSVEE DATA SEQUENCE TTTAEWRKLL AVNLDGVFFG TRLGIQRMKN KGLGASIINM SSIEGFVGDP DATA SEQUENCE SLGAYNASKG AVRIMSKSAA LDCALKDYDV RVNTVHPGYI KTPLVDDLPG DATA SEQUENCE AEEAMSQRTK TPMGHIGEPN DIAYICVYLA SNESKFATGS EFVVDGGYTA DATA SEQUENCE Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.006 0.000 1.055 1 S CA 0.000 58.211 58.200 0.019 0.000 1.107 1 S CB 0.000 63.209 63.200 0.014 0.000 0.593 2 N N 0.184 118.881 118.700 -0.006 0.000 2.863 2 N HA -0.192 4.600 4.740 0.086 0.000 0.245 2 N C 0.799 176.290 175.510 -0.032 0.000 1.001 2 N CA 1.178 54.216 53.050 -0.020 0.000 0.901 2 N CB -1.025 37.454 38.487 -0.013 0.000 1.124 2 N HN 0.724 nan 8.380 nan 0.000 0.582 3 R N 0.169 120.650 120.500 -0.031 0.000 2.236 3 R HA 0.138 4.530 4.340 0.086 0.000 0.208 3 R C 0.650 176.895 176.300 -0.090 0.000 1.036 3 R CA 0.774 56.850 56.100 -0.041 0.000 1.001 3 R CB 0.129 30.422 30.300 -0.012 0.000 0.896 3 R HN 0.357 nan 8.270 nan 0.000 0.464 4 L N 0.805 121.956 121.223 -0.120 0.000 3.218 4 L HA 0.228 4.619 4.340 0.086 0.000 0.279 4 L C -0.777 176.011 176.870 -0.137 0.000 1.287 4 L CA -0.514 54.216 54.840 -0.183 0.000 1.024 4 L CB 0.512 42.383 42.059 -0.312 0.000 1.409 4 L HN -0.075 nan 8.230 nan 0.000 0.580 5 D N 1.290 121.635 120.400 -0.092 0.000 2.493 5 D HA 0.235 4.927 4.640 0.086 0.000 0.240 5 D C 1.351 177.608 176.300 -0.072 0.000 1.142 5 D CA 1.563 55.520 54.000 -0.071 0.000 0.872 5 D CB 1.326 42.098 40.800 -0.048 0.000 1.173 5 D HN 0.390 nan 8.370 nan 0.000 0.467 6 G N 2.009 110.768 108.800 -0.067 0.000 2.212 6 G HA2 -0.288 3.724 3.960 0.086 0.000 0.266 6 G HA3 -0.288 3.724 3.960 0.086 0.000 0.266 6 G C 0.464 175.322 174.900 -0.070 0.000 0.978 6 G CA 0.229 45.294 45.100 -0.057 0.000 0.632 6 G HN 0.435 nan 8.290 nan 0.000 0.537 7 K N 0.116 120.455 120.400 -0.102 0.000 2.258 7 K HA 0.581 4.952 4.320 0.086 0.000 0.264 7 K C 0.023 176.553 176.600 -0.117 0.000 1.007 7 K CA -0.304 55.914 56.287 -0.113 0.000 0.941 7 K CB 1.985 34.381 32.500 -0.173 0.000 0.966 7 K HN 0.214 nan 8.250 nan 0.000 0.480 8 V N 1.514 121.377 119.914 -0.084 0.000 2.447 8 V HA 0.411 4.582 4.120 0.086 0.000 0.292 8 V C -0.590 175.479 176.094 -0.043 0.000 1.021 8 V CA -0.952 61.300 62.300 -0.079 0.000 0.850 8 V CB 1.507 33.325 31.823 -0.009 0.000 1.005 8 V HN 0.848 nan 8.190 nan 0.000 0.426 9 A N 6.123 128.927 122.820 -0.027 0.000 2.350 9 A HA 0.919 5.290 4.320 0.086 0.000 0.324 9 A C -0.745 176.842 177.584 0.004 0.000 1.118 9 A CA -0.580 51.488 52.037 0.051 0.000 0.783 9 A CB 0.993 20.148 19.000 0.259 0.000 1.236 9 A HN 0.759 nan 8.150 nan 0.000 0.457 10 I N 2.330 122.874 120.570 -0.044 0.000 2.336 10 I HA 0.364 4.585 4.170 0.086 0.000 0.292 10 I C -0.735 175.374 176.117 -0.014 0.000 0.991 10 I CA -0.130 61.120 61.300 -0.083 0.000 1.227 10 I CB 1.335 39.193 38.000 -0.236 0.000 1.366 10 I HN 0.463 nan 8.210 nan 0.000 0.466 11 I N 5.491 126.044 120.570 -0.028 0.000 2.411 11 I HA 0.204 4.425 4.170 0.086 0.000 0.284 11 I C 0.326 176.438 176.117 -0.008 0.000 1.012 11 I CA -0.546 60.732 61.300 -0.036 0.000 1.119 11 I CB 1.821 39.750 38.000 -0.119 0.000 1.261 11 I HN 0.561 nan 8.210 nan 0.000 0.448 12 T N 1.624 116.195 114.554 0.029 0.000 2.907 12 T HA 0.425 4.826 4.350 0.086 0.000 0.298 12 T C 1.113 175.830 174.700 0.028 0.000 1.017 12 T CA 0.117 62.236 62.100 0.031 0.000 1.118 12 T CB 1.429 70.346 68.868 0.082 0.000 0.948 12 T HN 1.046 nan 8.240 nan 0.000 0.531 13 G N 1.720 110.539 108.800 0.030 0.000 2.356 13 G HA2 -0.146 3.866 3.960 0.086 0.000 0.296 13 G HA3 -0.146 3.866 3.960 0.086 0.000 0.296 13 G C 0.794 175.707 174.900 0.022 0.000 1.022 13 G CA 0.027 45.146 45.100 0.031 0.000 0.961 13 G HN 1.489 nan 8.290 nan 0.000 0.510 14 G N -0.822 107.998 108.800 0.034 0.000 3.124 14 G HA2 0.310 4.322 3.960 0.086 0.000 0.212 14 G HA3 0.310 4.322 3.960 0.086 0.000 0.212 14 G C 1.367 176.280 174.900 0.020 0.000 1.181 14 G CA 1.546 46.651 45.100 0.008 0.000 0.803 14 G HN 1.205 nan 8.290 nan 0.000 0.529 15 T N -2.194 112.381 114.554 0.035 0.000 3.022 15 T HA 0.480 4.882 4.350 0.086 0.000 0.250 15 T C 0.525 175.218 174.700 -0.011 0.000 1.060 15 T CA -0.093 62.012 62.100 0.009 0.000 1.013 15 T CB 0.244 69.109 68.868 -0.005 0.000 0.982 15 T HN 0.056 nan 8.240 nan 0.000 0.508 16 L N 0.000 121.220 121.223 -0.005 0.000 2.393 16 L HA 0.645 5.036 4.340 0.086 0.000 0.260 16 L C 1.255 178.119 176.870 -0.011 0.000 1.002 16 L CA -0.621 54.215 54.840 -0.007 0.000 0.818 16 L CB 1.745 43.807 42.059 0.007 0.000 1.369 16 L HN 0.330 nan 8.230 nan 0.000 0.412 17 G N 1.294 110.088 108.800 -0.010 0.000 2.651 17 G HA2 -0.360 3.652 3.960 0.086 0.000 0.315 17 G HA3 -0.360 3.652 3.960 0.086 0.000 0.315 17 G C 0.878 175.764 174.900 -0.023 0.000 1.258 17 G CA 0.845 45.940 45.100 -0.008 0.000 1.002 17 G HN 0.629 nan 8.290 nan 0.000 0.551 18 I N 1.701 122.260 120.570 -0.020 0.000 2.163 18 I HA -0.101 4.121 4.170 0.086 0.000 0.243 18 I C 3.150 179.225 176.117 -0.070 0.000 1.085 18 I CA 2.014 63.291 61.300 -0.039 0.000 1.347 18 I CB -0.768 37.218 38.000 -0.023 0.000 1.044 18 I HN 0.617 nan 8.210 nan 0.000 0.408 19 G N 0.840 109.605 108.800 -0.058 0.000 2.440 19 G HA2 -0.275 3.736 3.960 0.086 0.000 0.218 19 G HA3 -0.275 3.736 3.960 0.086 0.000 0.218 19 G C 1.658 176.498 174.900 -0.101 0.000 1.154 19 G CA 0.803 45.854 45.100 -0.083 0.000 0.767 19 G HN 0.287 nan 8.290 nan 0.000 0.552 20 L N 1.199 122.382 121.223 -0.067 0.000 2.056 20 L HA 0.212 4.603 4.340 0.086 0.000 0.207 20 L C 3.032 179.851 176.870 -0.086 0.000 1.078 20 L CA 2.111 56.914 54.840 -0.062 0.000 0.749 20 L CB -0.602 41.434 42.059 -0.039 0.000 0.901 20 L HN 0.219 nan 8.230 nan 0.000 0.433 21 A N -0.171 122.592 122.820 -0.095 0.000 1.902 21 A HA -0.166 4.205 4.320 0.086 0.000 0.217 21 A C 2.242 179.724 177.584 -0.170 0.000 1.181 21 A CA 2.011 53.977 52.037 -0.118 0.000 0.623 21 A CB -0.886 18.046 19.000 -0.114 0.000 0.818 21 A HN 0.516 nan 8.150 nan 0.000 0.443 22 I N -0.113 120.324 120.570 -0.221 0.000 2.163 22 I HA -0.313 3.908 4.170 0.086 0.000 0.243 22 I C 2.972 178.817 176.117 -0.454 0.000 1.085 22 I CA 1.186 62.252 61.300 -0.390 0.000 1.347 22 I CB -0.401 37.304 38.000 -0.492 0.000 1.044 22 I HN 0.354 nan 8.210 nan 0.000 0.408 23 A N 0.322 122.958 122.820 -0.306 0.000 1.902 23 A HA -0.203 4.168 4.320 0.086 0.000 0.217 23 A C 2.395 179.950 177.584 -0.049 0.000 1.181 23 A CA 2.467 54.401 52.037 -0.173 0.000 0.623 23 A CB -1.100 17.844 19.000 -0.093 0.000 0.818 23 A HN 0.398 nan 8.150 nan 0.000 0.443 24 T N 0.053 114.573 114.554 -0.057 0.000 2.708 24 T HA -0.110 4.292 4.350 0.086 0.000 0.266 24 T C 1.955 176.662 174.700 0.013 0.000 1.037 24 T CA 1.558 63.645 62.100 -0.021 0.000 1.146 24 T CB -0.136 68.709 68.868 -0.039 0.000 0.865 24 T HN 0.320 nan 8.240 nan 0.000 0.435 25 K N 0.629 121.032 120.400 0.004 0.000 2.155 25 K HA 0.138 4.509 4.320 0.086 0.000 0.203 25 K C 2.003 178.724 176.600 0.201 0.000 1.052 25 K CA 0.846 57.168 56.287 0.059 0.000 0.948 25 K CB -0.669 31.811 32.500 -0.033 0.000 0.728 25 K HN 0.455 nan 8.250 nan 0.000 0.448 26 F N 0.746 120.663 119.950 -0.055 0.000 2.102 26 F HA -0.248 4.329 4.527 0.084 0.000 0.298 26 F C 2.419 178.185 175.800 -0.058 0.000 1.105 26 F CA 0.510 58.478 58.000 -0.053 0.000 1.239 26 F CB -0.225 38.737 39.000 -0.063 0.000 0.991 26 F HN -0.243 nan 8.300 nan 0.000 0.474 27 V N 0.229 120.223 119.914 0.132 0.000 2.287 27 V HA -0.336 3.835 4.120 0.086 0.000 0.248 27 V C 2.189 178.296 176.094 0.022 0.000 1.053 27 V CA 2.273 64.594 62.300 0.035 0.000 1.027 27 V CB -0.652 31.183 31.823 0.019 0.000 0.646 27 V HN 0.382 nan 8.190 nan 0.000 0.447 28 E N -0.041 120.183 120.200 0.040 0.000 2.160 28 E HA -0.242 4.159 4.350 0.086 0.000 0.195 28 E C 1.734 178.350 176.600 0.027 0.000 0.991 28 E CA 1.218 57.639 56.400 0.035 0.000 0.810 28 E CB 0.019 29.749 29.700 0.049 0.000 0.742 28 E HN 0.584 nan 8.360 nan 0.000 0.466 29 E N -0.911 119.302 120.200 0.021 0.000 2.476 29 E HA 0.057 4.458 4.350 0.086 0.000 0.191 29 E C 0.966 177.536 176.600 -0.049 0.000 1.064 29 E CA 0.655 57.048 56.400 -0.012 0.000 0.866 29 E CB 0.960 30.644 29.700 -0.027 0.000 0.952 29 E HN 0.471 nan 8.360 nan 0.000 0.492 30 G N 0.959 109.731 108.800 -0.047 0.000 2.176 30 G HA2 -0.250 3.762 3.960 0.086 0.000 0.232 30 G HA3 -0.250 3.762 3.960 0.086 0.000 0.232 30 G C 0.484 175.325 174.900 -0.099 0.000 0.986 30 G CA 0.036 45.098 45.100 -0.064 0.000 0.643 30 G HN 0.485 nan 8.290 nan 0.000 0.522 31 A N 0.285 123.034 122.820 -0.119 0.000 2.340 31 A HA 0.679 5.051 4.320 0.086 0.000 0.268 31 A C 0.484 177.956 177.584 -0.187 0.000 1.100 31 A CA -0.078 51.866 52.037 -0.155 0.000 0.803 31 A CB 0.598 19.489 19.000 -0.182 0.000 1.043 31 A HN 0.166 nan 8.150 nan 0.000 0.488 32 K N 0.698 120.912 120.400 -0.310 0.000 2.143 32 K HA 0.583 4.954 4.320 0.086 0.000 0.272 32 K C -0.929 175.341 176.600 -0.550 0.000 1.001 32 K CA -0.354 55.537 56.287 -0.659 0.000 0.915 32 K CB 1.568 33.391 32.500 -1.128 0.000 1.047 32 K HN 0.357 nan 8.250 nan 0.000 0.458 33 V N 2.972 122.562 119.914 -0.539 0.000 2.686 33 V HA 0.341 4.513 4.120 0.086 0.000 0.306 33 V C -0.859 175.278 176.094 0.071 0.000 1.065 33 V CA -0.929 61.291 62.300 -0.133 0.000 0.894 33 V CB 1.894 33.706 31.823 -0.018 0.000 1.004 33 V HN 0.703 nan 8.190 nan 0.000 0.424 34 M N 6.750 126.428 119.600 0.130 0.000 2.101 34 M HA 0.646 5.177 4.480 0.086 0.000 0.340 34 M C -0.692 175.646 176.300 0.063 0.000 1.057 34 M CA -0.335 55.053 55.300 0.147 0.000 0.984 34 M CB 0.989 33.635 32.600 0.078 0.000 1.560 34 M HN 0.652 nan 8.290 nan 0.000 0.435 35 I N 1.816 122.455 120.570 0.114 0.000 2.498 35 I HA 0.869 5.091 4.170 0.086 0.000 0.301 35 I C -0.268 175.941 176.117 0.152 0.000 0.984 35 I CA -0.537 60.835 61.300 0.120 0.000 1.204 35 I CB 1.839 39.928 38.000 0.150 0.000 1.362 35 I HN 0.734 nan 8.210 nan 0.000 0.471 36 T N 0.432 115.058 114.554 0.119 0.000 2.916 36 T HA 0.598 5.000 4.350 0.086 0.000 0.292 36 T C -0.994 173.838 174.700 0.220 0.000 1.064 36 T CA -0.616 61.544 62.100 0.101 0.000 1.011 36 T CB 2.314 71.192 68.868 0.018 0.000 1.152 36 T HN 0.924 nan 8.240 nan 0.000 0.510 37 D N -0.604 119.959 120.400 0.271 0.000 2.685 37 D HA 0.198 4.890 4.640 0.086 0.000 0.236 37 D C 0.479 176.848 176.300 0.114 0.000 1.233 37 D CA -0.625 53.491 54.000 0.194 0.000 0.760 37 D CB 2.304 43.249 40.800 0.241 0.000 1.410 37 D HN 0.615 nan 8.370 nan 0.000 0.439 38 R N 0.320 120.770 120.500 -0.084 0.000 2.148 38 R HA -0.063 4.328 4.340 0.086 0.000 0.227 38 R C 0.133 176.372 176.300 -0.102 0.000 1.103 38 R CA 0.899 56.887 56.100 -0.185 0.000 0.983 38 R CB 0.110 30.189 30.300 -0.369 0.000 0.874 38 R HN 0.324 nan 8.270 nan 0.000 0.451 39 H N -0.816 118.312 119.070 0.098 0.000 2.504 39 H HA 0.085 4.693 4.556 0.086 0.000 0.322 39 H C 0.991 176.359 175.328 0.066 0.000 1.055 39 H CA -0.309 55.774 56.048 0.059 0.000 1.231 39 H CB 2.105 31.870 29.762 0.005 0.000 1.417 39 H HN 0.116 nan 8.280 nan 0.000 0.472 40 S N 1.625 117.444 115.700 0.198 0.000 2.428 40 S HA -0.154 4.368 4.470 0.086 0.000 0.230 40 S C 1.292 175.801 174.600 -0.151 0.000 1.014 40 S CA 0.928 59.179 58.200 0.085 0.000 0.957 40 S CB 0.051 63.349 63.200 0.162 0.000 0.784 40 S HN 0.730 nan 8.310 nan 0.000 0.499 41 D N 1.679 122.030 120.400 -0.081 0.000 2.178 41 D HA -0.096 4.595 4.640 0.086 0.000 0.201 41 D C 1.883 178.080 176.300 -0.172 0.000 0.980 41 D CA 1.075 55.005 54.000 -0.116 0.000 0.842 41 D CB -0.375 40.369 40.800 -0.093 0.000 0.948 41 D HN 0.472 nan 8.370 nan 0.000 0.472 42 V N 1.473 121.277 119.914 -0.185 0.000 2.331 42 V HA -0.012 4.159 4.120 0.086 0.000 0.242 42 V C 2.930 178.808 176.094 -0.361 0.000 1.034 42 V CA 1.771 63.959 62.300 -0.187 0.000 1.027 42 V CB -0.970 30.809 31.823 -0.073 0.000 0.667 42 V HN 0.357 nan 8.190 nan 0.000 0.457 43 G N -0.102 108.251 108.800 -0.745 0.000 2.440 43 G HA2 -0.228 3.783 3.960 0.086 0.000 0.218 43 G HA3 -0.228 3.783 3.960 0.086 0.000 0.218 43 G C 1.422 175.721 174.900 -1.002 0.000 1.154 43 G CA 0.962 45.229 45.100 -1.388 0.000 0.767 43 G HN 0.588 nan 8.290 nan 0.000 0.552 44 E N 0.538 120.249 120.200 -0.815 0.000 2.058 44 E HA -0.140 4.261 4.350 0.086 0.000 0.194 44 E C 2.529 179.030 176.600 -0.165 0.000 0.997 44 E CA 1.126 57.348 56.400 -0.297 0.000 0.801 44 E CB -0.144 29.456 29.700 -0.167 0.000 0.746 44 E HN 0.389 nan 8.360 nan 0.000 0.450 45 K N 0.673 120.968 120.400 -0.175 0.000 2.057 45 K HA -0.108 4.263 4.320 0.086 0.000 0.207 45 K C 2.260 178.810 176.600 -0.083 0.000 1.049 45 K CA 1.068 57.293 56.287 -0.104 0.000 0.931 45 K CB -0.181 32.260 32.500 -0.098 0.000 0.714 45 K HN 0.058 nan 8.250 nan 0.000 0.440 46 A N 1.762 124.514 122.820 -0.114 0.000 1.865 46 A HA -0.183 4.188 4.320 0.086 0.000 0.217 46 A C 2.432 180.000 177.584 -0.027 0.000 1.191 46 A CA 2.054 54.050 52.037 -0.070 0.000 0.623 46 A CB -0.933 18.017 19.000 -0.083 0.000 0.826 46 A HN 0.340 nan 8.150 nan 0.000 0.444 47 A N -0.076 122.739 122.820 -0.008 0.000 1.892 47 A HA -0.245 4.126 4.320 0.086 0.000 0.218 47 A C 2.109 179.713 177.584 0.033 0.000 1.188 47 A CA 2.580 54.647 52.037 0.049 0.000 0.631 47 A CB -0.528 18.538 19.000 0.111 0.000 0.822 47 A HN 0.543 nan 8.150 nan 0.000 0.447 48 K N 0.639 121.049 120.400 0.016 0.000 2.147 48 K HA -0.133 4.239 4.320 0.086 0.000 0.205 48 K C 2.149 178.753 176.600 0.007 0.000 1.049 48 K CA 1.910 58.205 56.287 0.014 0.000 0.936 48 K CB -0.342 32.160 32.500 0.003 0.000 0.722 48 K HN 0.573 nan 8.250 nan 0.000 0.446 49 S N -0.797 114.901 115.700 -0.004 0.000 2.419 49 S HA -0.093 4.429 4.470 0.086 0.000 0.233 49 S C 1.832 176.432 174.600 0.000 0.000 1.016 49 S CA 1.269 59.465 58.200 -0.006 0.000 0.974 49 S CB -0.309 62.881 63.200 -0.016 0.000 0.786 49 S HN 0.097 nan 8.310 nan 0.000 0.492 50 V N 0.649 120.567 119.914 0.006 0.000 2.685 50 V HA 0.461 4.632 4.120 0.086 0.000 0.244 50 V C 1.456 177.560 176.094 0.016 0.000 1.054 50 V CA 1.005 63.310 62.300 0.009 0.000 1.076 50 V CB -0.374 31.455 31.823 0.011 0.000 0.725 50 V HN 0.812 nan 8.190 nan 0.000 0.467 51 G N -0.488 108.327 108.800 0.025 0.000 2.427 51 G HA2 0.439 4.450 3.960 0.086 0.000 0.306 51 G HA3 0.439 4.450 3.960 0.086 0.000 0.306 51 G C -0.618 174.308 174.900 0.042 0.000 1.280 51 G CA 0.151 45.269 45.100 0.029 0.000 0.837 51 G HN 0.175 nan 8.290 nan 0.000 0.482 52 T N -1.096 113.486 114.554 0.047 0.000 2.847 52 T HA 0.560 4.961 4.350 0.086 0.000 0.279 52 T C -1.809 172.947 174.700 0.093 0.000 0.984 52 T CA -1.267 60.868 62.100 0.059 0.000 0.988 52 T CB 2.029 70.927 68.868 0.049 0.000 1.040 52 T HN 0.138 nan 8.240 nan 0.000 0.528 53 P HA -0.087 nan 4.420 nan 0.000 0.221 53 P C 1.174 178.605 177.300 0.218 0.000 1.145 53 P CA 0.936 64.120 63.100 0.139 0.000 0.795 53 P CB -0.070 31.679 31.700 0.082 0.000 0.775 54 D N -0.905 119.600 120.400 0.176 0.000 2.348 54 D HA -0.150 4.541 4.640 0.086 0.000 0.216 54 D C 1.547 177.977 176.300 0.217 0.000 0.970 54 D CA 1.114 55.248 54.000 0.223 0.000 0.889 54 D CB -0.535 40.340 40.800 0.125 0.000 0.912 54 D HN 0.267 nan 8.370 nan 0.000 0.524 55 Q N -0.476 119.400 119.800 0.127 0.000 2.387 55 Q HA 0.372 4.764 4.340 0.086 0.000 0.212 55 Q C 0.548 176.504 176.000 -0.072 0.000 0.925 55 Q CA 0.179 55.971 55.803 -0.018 0.000 0.901 55 Q CB 1.696 30.436 28.738 0.003 0.000 1.020 55 Q HN 0.260 nan 8.270 nan 0.000 0.545 56 I N 0.627 121.277 120.570 0.134 0.000 2.710 56 I HA 0.216 4.437 4.170 0.086 0.000 0.290 56 I C -1.878 174.406 176.117 0.278 0.000 1.318 56 I CA -0.440 60.964 61.300 0.173 0.000 1.045 56 I CB 1.894 39.940 38.000 0.077 0.000 1.307 56 I HN 0.016 nan 8.210 nan 0.000 0.424 57 Q N 5.038 125.048 119.800 0.349 0.000 2.496 57 Q HA 0.499 4.890 4.340 0.086 0.000 0.286 57 Q C -1.726 174.438 176.000 0.274 0.000 1.103 57 Q CA -0.764 55.197 55.803 0.263 0.000 0.813 57 Q CB 3.291 32.136 28.738 0.179 0.000 1.444 57 Q HN 0.570 nan 8.270 nan 0.000 0.443 58 F N 1.163 121.169 119.950 0.093 0.000 2.480 58 F HA 0.640 5.218 4.527 0.085 0.000 0.329 58 F C -1.688 174.187 175.800 0.125 0.000 1.091 58 F CA -1.118 56.932 58.000 0.084 0.000 0.972 58 F CB 0.922 39.946 39.000 0.038 0.000 1.150 58 F HN 0.457 nan 8.300 nan 0.000 0.467 59 F N 6.040 125.372 119.950 -1.030 0.000 2.539 59 F HA 0.336 4.915 4.527 0.085 0.000 0.328 59 F C -0.625 174.443 175.800 -1.220 0.000 1.148 59 F CA -0.596 56.854 58.000 -0.917 0.000 0.940 59 F CB 1.253 39.979 39.000 -0.457 0.000 1.194 59 F HN 0.605 nan 8.300 nan 0.000 0.438 60 Q N 5.376 124.335 119.800 -1.401 0.000 2.297 60 Q HA 0.252 4.643 4.340 0.086 0.000 0.267 60 Q C -1.587 174.192 176.000 -0.369 0.000 1.006 60 Q CA 0.284 55.678 55.803 -0.681 0.000 0.896 60 Q CB 0.368 28.933 28.738 -0.288 0.000 1.186 60 Q HN 0.815 nan 8.270 nan 0.000 0.392 61 H N 2.130 121.064 119.070 -0.227 0.000 3.151 61 H HA 0.182 4.789 4.556 0.085 0.000 0.333 61 H C -2.099 173.151 175.328 -0.131 0.000 1.093 61 H CA -0.805 55.160 56.048 -0.140 0.000 1.342 61 H CB 1.258 30.983 29.762 -0.061 0.000 1.983 61 H HN 0.675 nan 8.280 nan 0.000 0.503 62 D N 2.531 122.588 120.400 -0.571 0.000 2.274 62 D HA 0.107 4.798 4.640 0.086 0.000 0.239 62 D C 0.851 176.670 176.300 -0.802 0.000 1.104 62 D CA 0.329 54.034 54.000 -0.493 0.000 0.840 62 D CB 1.328 41.979 40.800 -0.249 0.000 1.100 62 D HN 0.608 nan 8.370 nan 0.000 0.477 63 S N 1.820 117.233 115.700 -0.478 0.000 2.469 63 S HA -0.189 4.332 4.470 0.086 0.000 0.238 63 S C 1.759 176.511 174.600 0.254 0.000 0.998 63 S CA 1.057 59.153 58.200 -0.174 0.000 0.957 63 S CB -0.318 62.967 63.200 0.140 0.000 0.764 63 S HN 0.432 nan 8.310 nan 0.000 0.514 64 S N 0.861 116.627 115.700 0.110 0.000 2.515 64 S HA -0.028 4.493 4.470 0.086 0.000 0.231 64 S C 0.482 175.296 174.600 0.355 0.000 0.987 64 S CA 0.468 58.819 58.200 0.251 0.000 0.936 64 S CB -0.604 62.665 63.200 0.116 0.000 0.766 64 S HN 0.493 nan 8.310 nan 0.000 0.528 65 D N 2.073 122.594 120.400 0.202 0.000 2.422 65 D HA 0.182 4.873 4.640 0.086 0.000 0.227 65 D C 0.901 177.396 176.300 0.326 0.000 1.190 65 D CA -0.205 53.910 54.000 0.192 0.000 0.905 65 D CB 0.733 41.575 40.800 0.071 0.000 1.034 65 D HN 0.461 nan 8.370 nan 0.000 0.507 66 E N 2.718 122.943 120.200 0.042 0.000 2.038 66 E HA -0.272 4.130 4.350 0.086 0.000 0.195 66 E C 0.892 177.470 176.600 -0.036 0.000 1.000 66 E CA 1.350 57.539 56.400 -0.353 0.000 0.803 66 E CB 0.145 29.306 29.700 -0.899 0.000 0.750 66 E HN 0.517 nan 8.360 nan 0.000 0.448 67 D N -0.880 119.509 120.400 -0.017 0.000 2.178 67 D HA -0.074 4.618 4.640 0.086 0.000 0.202 67 D C 1.835 178.178 176.300 0.072 0.000 0.974 67 D CA 1.352 55.359 54.000 0.011 0.000 0.841 67 D CB -0.415 40.388 40.800 0.005 0.000 0.953 67 D HN 0.290 nan 8.370 nan 0.000 0.478 68 G N -0.865 108.020 108.800 0.142 0.000 2.471 68 G HA2 -0.240 3.772 3.960 0.086 0.000 0.219 68 G HA3 -0.240 3.772 3.960 0.086 0.000 0.219 68 G C 1.334 176.112 174.900 -0.203 0.000 1.125 68 G CA 0.294 45.454 45.100 0.101 0.000 0.775 68 G HN 0.331 nan 8.290 nan 0.000 0.548 69 W N 1.229 122.451 121.300 -0.130 0.000 2.363 69 W HA -0.042 4.670 4.660 0.086 0.000 0.296 69 W C 2.965 179.418 176.519 -0.110 0.000 1.212 69 W CA 1.640 58.880 57.345 -0.175 0.000 1.260 69 W CB -0.288 29.173 29.460 0.002 0.000 1.131 69 W HN 0.077 nan 8.180 nan 0.000 0.530 70 T N 0.280 114.909 114.554 0.126 0.000 2.708 70 T HA -0.229 4.172 4.350 0.086 0.000 0.266 70 T C 1.580 176.270 174.700 -0.017 0.000 1.037 70 T CA 1.750 63.871 62.100 0.035 0.000 1.146 70 T CB -0.342 68.519 68.868 -0.012 0.000 0.865 70 T HN 0.134 nan 8.240 nan 0.000 0.435 71 K N 0.597 120.962 120.400 -0.059 0.000 2.113 71 K HA -0.090 4.281 4.320 0.086 0.000 0.208 71 K C 2.214 178.537 176.600 -0.461 0.000 1.047 71 K CA 1.041 57.269 56.287 -0.099 0.000 0.928 71 K CB -0.415 32.145 32.500 0.099 0.000 0.716 71 K HN 0.161 nan 8.250 nan 0.000 0.446 72 L N 0.352 121.146 121.223 -0.715 0.000 2.027 72 L HA -0.097 4.294 4.340 0.086 0.000 0.206 72 L C 1.941 178.431 176.870 -0.633 0.000 1.074 72 L CA 1.631 55.734 54.840 -1.229 0.000 0.745 72 L CB -0.520 40.924 42.059 -1.026 0.000 0.898 72 L HN 0.001 nan 8.230 nan 0.000 0.433 73 F N 0.363 120.104 119.950 -0.349 0.000 2.134 73 F HA -0.203 4.375 4.527 0.084 0.000 0.299 73 F C 2.338 178.024 175.800 -0.191 0.000 1.097 73 F CA 1.786 59.674 58.000 -0.187 0.000 1.264 73 F CB -0.522 38.431 39.000 -0.078 0.000 1.001 73 F HN 0.202 nan 8.300 nan 0.000 0.479 74 D N -0.107 120.275 120.400 -0.029 0.000 2.117 74 D HA -0.151 4.540 4.640 0.086 0.000 0.197 74 D C 2.351 178.578 176.300 -0.121 0.000 0.987 74 D CA 1.412 55.378 54.000 -0.056 0.000 0.829 74 D CB -0.581 40.188 40.800 -0.051 0.000 0.961 74 D HN 0.249 nan 8.370 nan 0.000 0.460 75 A N 0.333 123.016 122.820 -0.229 0.000 1.933 75 A HA -0.155 4.217 4.320 0.086 0.000 0.218 75 A C 2.366 179.809 177.584 -0.236 0.000 1.175 75 A CA 2.037 53.942 52.037 -0.221 0.000 0.628 75 A CB -0.825 18.009 19.000 -0.277 0.000 0.814 75 A HN 0.212 nan 8.150 nan 0.000 0.444 76 T N -0.615 113.780 114.554 -0.265 0.000 2.737 76 T HA -0.137 4.265 4.350 0.086 0.000 0.265 76 T C 1.869 176.511 174.700 -0.096 0.000 1.038 76 T CA 1.453 63.450 62.100 -0.172 0.000 1.144 76 T CB -0.211 68.540 68.868 -0.196 0.000 0.866 76 T HN 0.697 nan 8.240 nan 0.000 0.434 77 E N 1.048 121.205 120.200 -0.072 0.000 2.110 77 E HA -0.175 4.227 4.350 0.086 0.000 0.193 77 E C 2.267 178.835 176.600 -0.053 0.000 0.988 77 E CA 0.998 57.387 56.400 -0.018 0.000 0.804 77 E CB -0.054 29.653 29.700 0.011 0.000 0.745 77 E HN 0.383 nan 8.360 nan 0.000 0.458 78 K N -0.028 120.314 120.400 -0.097 0.000 2.103 78 K HA -0.158 4.213 4.320 0.086 0.000 0.207 78 K C 1.929 178.425 176.600 -0.173 0.000 1.048 78 K CA 1.240 57.461 56.287 -0.110 0.000 0.930 78 K CB -0.118 32.320 32.500 -0.103 0.000 0.716 78 K HN 0.150 nan 8.250 nan 0.000 0.444 79 A N -0.374 122.249 122.820 -0.329 0.000 1.898 79 A HA 0.030 4.402 4.320 0.086 0.000 0.214 79 A C 1.379 178.649 177.584 -0.524 0.000 1.183 79 A CA 0.978 52.631 52.037 -0.640 0.000 0.622 79 A CB -0.111 18.146 19.000 -1.239 0.000 0.824 79 A HN 0.396 nan 8.150 nan 0.000 0.444 80 F N -1.993 117.941 119.950 -0.027 0.000 2.915 80 F HA 0.429 5.007 4.527 0.086 0.000 0.347 80 F C 1.162 176.948 175.800 -0.022 0.000 1.104 80 F CA 0.172 58.158 58.000 -0.023 0.000 1.126 80 F CB 0.878 39.860 39.000 -0.030 0.000 1.145 80 F HN 0.495 nan 8.300 nan 0.000 0.541 81 G N 1.359 110.232 108.800 0.122 0.000 2.757 81 G HA2 -0.168 3.844 3.960 0.086 0.000 0.638 81 G HA3 -0.168 3.844 3.960 0.086 0.000 0.638 81 G C -2.993 171.950 174.900 0.071 0.000 1.344 81 G CA -1.499 43.645 45.100 0.074 0.000 0.855 81 G HN -0.116 nan 8.290 nan 0.000 0.537 82 P HA 0.302 nan 4.420 nan 0.000 0.264 82 P C 0.508 177.842 177.300 0.056 0.000 1.183 82 P CA -0.316 62.815 63.100 0.052 0.000 0.763 82 P CB 0.629 32.351 31.700 0.036 0.000 0.807 83 V N 3.252 123.212 119.914 0.076 0.000 2.572 83 V HA 0.015 4.186 4.120 0.086 0.000 0.291 83 V C 1.493 177.627 176.094 0.066 0.000 1.039 83 V CA 1.062 63.392 62.300 0.050 0.000 1.055 83 V CB 0.550 32.378 31.823 0.009 0.000 0.969 83 V HN 0.738 nan 8.190 nan 0.000 0.482 84 S N 2.056 117.772 115.700 0.027 0.000 2.512 84 S HA 0.172 4.694 4.470 0.086 0.000 0.216 84 S C 0.549 175.165 174.600 0.027 0.000 1.006 84 S CA -0.090 58.122 58.200 0.020 0.000 0.915 84 S CB 0.440 63.631 63.200 -0.015 0.000 0.824 84 S HN 0.700 nan 8.310 nan 0.000 0.497 85 T N 2.332 116.907 114.554 0.036 0.000 3.071 85 T HA 0.606 5.007 4.350 0.086 0.000 0.311 85 T C -1.860 172.891 174.700 0.086 0.000 1.042 85 T CA -0.480 61.654 62.100 0.057 0.000 1.028 85 T CB 1.889 70.779 68.868 0.037 0.000 1.068 85 T HN 0.225 nan 8.240 nan 0.000 0.451 86 L N 3.805 125.097 121.223 0.116 0.000 2.406 86 L HA 0.791 5.182 4.340 0.086 0.000 0.272 86 L C -1.403 175.544 176.870 0.129 0.000 0.980 86 L CA -0.620 54.300 54.840 0.134 0.000 0.831 86 L CB 1.746 43.929 42.059 0.206 0.000 1.253 86 L HN 0.509 nan 8.230 nan 0.000 0.406 87 V N 5.043 125.023 119.914 0.110 0.000 2.313 87 V HA 0.437 4.608 4.120 0.086 0.000 0.278 87 V C -0.073 176.077 176.094 0.094 0.000 1.017 87 V CA -0.680 61.662 62.300 0.071 0.000 0.823 87 V CB 1.047 32.862 31.823 -0.013 0.000 1.010 87 V HN 0.704 nan 8.190 nan 0.000 0.443 88 N N 4.742 123.508 118.700 0.111 0.000 2.555 88 N HA 0.108 4.899 4.740 0.086 0.000 0.244 88 N C 0.808 176.366 175.510 0.079 0.000 1.114 88 N CA 0.125 53.265 53.050 0.150 0.000 0.963 88 N CB 0.610 39.179 38.487 0.137 0.000 1.276 88 N HN 0.734 nan 8.380 nan 0.000 0.510 89 N N 1.128 119.868 118.700 0.067 0.000 2.332 89 N HA 0.014 4.805 4.740 0.086 0.000 0.190 89 N C 0.034 175.566 175.510 0.036 0.000 1.117 89 N CA -0.172 52.894 53.050 0.026 0.000 0.883 89 N CB 0.578 39.060 38.487 -0.008 0.000 1.089 89 N HN 0.312 nan 8.380 nan 0.000 0.480 90 A N 0.548 123.401 122.820 0.056 0.000 2.477 90 A HA 0.550 4.921 4.320 0.086 0.000 0.246 90 A C 0.438 178.049 177.584 0.045 0.000 1.078 90 A CA 0.477 52.540 52.037 0.044 0.000 0.770 90 A CB 0.154 19.177 19.000 0.039 0.000 1.011 90 A HN 0.361 nan 8.150 nan 0.000 0.494 91 G N 0.338 109.167 108.800 0.047 0.000 2.673 91 G HA2 0.594 4.606 3.960 0.086 0.000 0.292 91 G HA3 0.594 4.606 3.960 0.086 0.000 0.292 91 G C -0.877 174.078 174.900 0.092 0.000 1.450 91 G CA -0.108 45.032 45.100 0.066 0.000 0.837 91 G HN 1.472 nan 8.290 nan 0.000 0.505 92 I N -1.865 118.776 120.570 0.119 0.000 3.042 92 I HA 0.973 5.195 4.170 0.086 0.000 0.310 92 I C -0.142 176.097 176.117 0.204 0.000 1.117 92 I CA -1.548 59.822 61.300 0.118 0.000 1.003 92 I CB 2.404 40.444 38.000 0.066 0.000 1.228 92 I HN 0.868 nan 8.210 nan 0.000 0.443 93 A N 2.773 125.655 122.820 0.102 0.000 2.401 93 A HA 0.850 5.222 4.320 0.086 0.000 0.310 93 A C -1.117 176.490 177.584 0.038 0.000 1.075 93 A CA -0.689 51.372 52.037 0.039 0.000 0.746 93 A CB 1.892 20.753 19.000 -0.231 0.000 1.277 93 A HN 0.551 nan 8.150 nan 0.000 0.425 94 V N 2.324 122.273 119.914 0.058 0.000 2.495 94 V HA 0.318 4.489 4.120 0.086 0.000 0.298 94 V C -0.403 175.715 176.094 0.039 0.000 1.031 94 V CA -0.892 61.443 62.300 0.058 0.000 0.871 94 V CB 1.887 33.767 31.823 0.094 0.000 0.988 94 V HN 0.852 nan 8.190 nan 0.000 0.432 95 N N 4.998 123.715 118.700 0.028 0.000 3.229 95 N HA 0.306 5.097 4.740 0.086 0.000 0.275 95 N C -0.589 174.945 175.510 0.039 0.000 1.225 95 N CA -0.266 52.797 53.050 0.021 0.000 1.119 95 N CB 0.524 39.016 38.487 0.009 0.000 1.392 95 N HN 0.490 nan 8.380 nan 0.000 0.520 96 K N 0.346 120.781 120.400 0.058 0.000 2.498 96 K HA 0.285 4.657 4.320 0.086 0.000 0.254 96 K C 0.056 176.700 176.600 0.074 0.000 0.933 96 K CA -0.576 55.749 56.287 0.063 0.000 0.806 96 K CB 2.075 34.619 32.500 0.075 0.000 1.301 96 K HN 0.286 nan 8.250 nan 0.000 0.432 97 S N -0.244 115.492 115.700 0.060 0.000 2.589 97 S HA 0.078 4.599 4.470 0.086 0.000 0.265 97 S C 1.560 176.198 174.600 0.065 0.000 1.342 97 S CA -0.612 57.625 58.200 0.061 0.000 1.005 97 S CB 0.560 63.785 63.200 0.042 0.000 0.909 97 S HN 0.273 nan 8.310 nan 0.000 0.555 98 V N 1.473 121.424 119.914 0.063 0.000 2.282 98 V HA -0.237 3.934 4.120 0.086 0.000 0.249 98 V C 2.786 178.880 176.094 -0.001 0.000 1.057 98 V CA 2.487 64.810 62.300 0.038 0.000 1.032 98 V CB -1.323 30.514 31.823 0.023 0.000 0.645 98 V HN 1.064 nan 8.190 nan 0.000 0.447 99 E N -0.155 120.046 120.200 0.002 0.000 2.097 99 E HA -0.255 4.146 4.350 0.086 0.000 0.196 99 E C 1.731 178.328 176.600 -0.005 0.000 1.000 99 E CA 1.493 57.887 56.400 -0.009 0.000 0.804 99 E CB 0.019 29.719 29.700 -0.000 0.000 0.740 99 E HN 0.579 nan 8.360 nan 0.000 0.454 100 E N 0.250 120.458 120.200 0.013 0.000 2.465 100 E HA 0.070 4.472 4.350 0.086 0.000 0.195 100 E C -0.430 176.190 176.600 0.033 0.000 1.028 100 E CA 0.088 56.499 56.400 0.019 0.000 0.899 100 E CB 0.960 30.675 29.700 0.024 0.000 1.032 100 E HN 0.046 nan 8.360 nan 0.000 0.468 101 T N 2.425 117.003 114.554 0.040 0.000 2.761 101 T HA 0.118 4.520 4.350 0.086 0.000 0.296 101 T C 0.596 175.328 174.700 0.053 0.000 0.934 101 T CA -0.074 62.071 62.100 0.076 0.000 1.091 101 T CB 0.798 69.742 68.868 0.127 0.000 0.896 101 T HN 0.167 nan 8.240 nan 0.000 0.515 102 T N 1.319 115.915 114.554 0.071 0.000 2.860 102 T HA 0.089 4.490 4.350 0.086 0.000 0.299 102 T C 1.629 176.386 174.700 0.096 0.000 1.045 102 T CA -0.521 61.615 62.100 0.060 0.000 1.071 102 T CB 0.629 69.533 68.868 0.059 0.000 0.985 102 T HN 0.439 nan 8.240 nan 0.000 0.537 103 T N 1.711 116.305 114.554 0.067 0.000 2.867 103 T HA 0.000 4.402 4.350 0.086 0.000 0.268 103 T C 2.363 177.169 174.700 0.178 0.000 1.057 103 T CA 1.226 63.391 62.100 0.109 0.000 1.136 103 T CB -0.725 68.174 68.868 0.051 0.000 0.874 103 T HN 0.813 nan 8.240 nan 0.000 0.466 104 A N 1.604 124.496 122.820 0.120 0.000 1.902 104 A HA -0.124 4.247 4.320 0.086 0.000 0.217 104 A C 2.189 179.847 177.584 0.124 0.000 1.181 104 A CA 1.562 53.665 52.037 0.109 0.000 0.623 104 A CB -0.479 18.566 19.000 0.075 0.000 0.818 104 A HN 0.552 nan 8.150 nan 0.000 0.443 105 E N -1.107 119.174 120.200 0.135 0.000 2.051 105 E HA -0.206 4.195 4.350 0.086 0.000 0.192 105 E C 1.856 178.565 176.600 0.181 0.000 0.991 105 E CA 1.099 57.580 56.400 0.136 0.000 0.799 105 E CB -0.321 29.459 29.700 0.133 0.000 0.748 105 E HN 0.838 nan 8.360 nan 0.000 0.449 106 W N 2.233 123.549 121.300 0.028 0.000 2.302 106 W HA -0.272 4.438 4.660 0.082 0.000 0.320 106 W C 1.873 178.404 176.519 0.021 0.000 1.241 106 W CA 1.614 58.973 57.345 0.024 0.000 1.264 106 W CB -0.193 29.278 29.460 0.017 0.000 1.154 106 W HN 0.009 nan 8.180 nan 0.000 0.483 107 R N 0.203 120.791 120.500 0.147 0.000 2.075 107 R HA -0.167 4.225 4.340 0.086 0.000 0.232 107 R C 2.376 178.657 176.300 -0.032 0.000 1.126 107 R CA 1.598 57.711 56.100 0.021 0.000 0.963 107 R CB -0.725 29.640 30.300 0.110 0.000 0.858 107 R HN 0.202 nan 8.270 nan 0.000 0.435 108 K N 1.266 121.674 120.400 0.014 0.000 2.057 108 K HA -0.138 4.234 4.320 0.086 0.000 0.207 108 K C 2.151 178.736 176.600 -0.026 0.000 1.049 108 K CA 1.092 57.384 56.287 0.008 0.000 0.931 108 K CB -0.104 32.416 32.500 0.035 0.000 0.714 108 K HN 0.118 nan 8.250 nan 0.000 0.440 109 L N 1.084 122.278 121.223 -0.048 0.000 2.056 109 L HA -0.115 4.276 4.340 0.086 0.000 0.207 109 L C 2.171 178.947 176.870 -0.157 0.000 1.078 109 L CA 0.971 55.769 54.840 -0.069 0.000 0.749 109 L CB -0.103 41.935 42.059 -0.035 0.000 0.901 109 L HN 0.225 nan 8.230 nan 0.000 0.433 110 L N -0.434 120.618 121.223 -0.284 0.000 2.141 110 L HA -0.162 4.229 4.340 0.086 0.000 0.209 110 L C 2.781 179.531 176.870 -0.199 0.000 1.094 110 L CA 0.913 55.550 54.840 -0.338 0.000 0.763 110 L CB -0.818 40.923 42.059 -0.530 0.000 0.908 110 L HN 0.378 nan 8.230 nan 0.000 0.437 111 A N -0.211 122.536 122.820 -0.122 0.000 1.902 111 A HA -0.143 4.229 4.320 0.086 0.000 0.217 111 A C 2.284 179.858 177.584 -0.017 0.000 1.181 111 A CA 1.842 53.853 52.037 -0.044 0.000 0.623 111 A CB -0.630 18.378 19.000 0.013 0.000 0.818 111 A HN 0.206 nan 8.150 nan 0.000 0.443 112 V N 0.337 120.239 119.914 -0.019 0.000 2.302 112 V HA -0.148 4.024 4.120 0.086 0.000 0.243 112 V C 2.044 178.132 176.094 -0.009 0.000 1.036 112 V CA 2.052 64.358 62.300 0.009 0.000 1.020 112 V CB -0.910 30.916 31.823 0.006 0.000 0.657 112 V HN 0.516 nan 8.190 nan 0.000 0.453 113 N N -0.598 118.064 118.700 -0.064 0.000 2.416 113 N HA 0.021 4.813 4.740 0.086 0.000 0.177 113 N C 1.218 176.653 175.510 -0.125 0.000 1.036 113 N CA 0.706 53.698 53.050 -0.097 0.000 0.901 113 N CB 0.338 38.730 38.487 -0.158 0.000 0.976 113 N HN 0.379 nan 8.380 nan 0.000 0.444 114 L N -0.233 120.900 121.223 -0.151 0.000 2.738 114 L HA 0.284 4.675 4.340 0.086 0.000 0.175 114 L C 0.895 177.653 176.870 -0.188 0.000 1.125 114 L CA 1.133 55.869 54.840 -0.173 0.000 0.857 114 L CB -0.705 41.219 42.059 -0.226 0.000 1.300 114 L HN -0.204 nan 8.230 nan 0.000 0.499 115 D N 0.364 120.612 120.400 -0.253 0.000 2.133 115 D HA -0.152 4.540 4.640 0.086 0.000 0.195 115 D C 2.001 177.953 176.300 -0.580 0.000 0.997 115 D CA 1.667 55.380 54.000 -0.478 0.000 0.840 115 D CB -0.557 39.973 40.800 -0.451 0.000 0.947 115 D HN 0.539 nan 8.370 nan 0.000 0.452 116 G N 0.456 109.159 108.800 -0.160 0.000 2.422 116 G HA2 -0.191 3.821 3.960 0.086 0.000 0.218 116 G HA3 -0.191 3.821 3.960 0.086 0.000 0.218 116 G C 1.836 176.796 174.900 0.100 0.000 1.146 116 G CA 0.780 45.981 45.100 0.168 0.000 0.769 116 G HN 0.269 nan 8.290 nan 0.000 0.547 117 V N 0.447 120.361 119.914 0.001 0.000 2.453 117 V HA -0.064 4.107 4.120 0.086 0.000 0.247 117 V C 2.285 178.312 176.094 -0.110 0.000 1.048 117 V CA 1.553 63.838 62.300 -0.024 0.000 1.049 117 V CB -0.624 31.189 31.823 -0.017 0.000 0.672 117 V HN 0.391 nan 8.190 nan 0.000 0.457 118 F N 1.052 120.830 119.950 -0.287 0.000 2.075 118 F HA -0.183 4.394 4.527 0.084 0.000 0.297 118 F C 2.106 177.735 175.800 -0.285 0.000 1.113 118 F CA 1.530 59.353 58.000 -0.295 0.000 1.218 118 F CB -0.682 38.104 39.000 -0.356 0.000 0.984 118 F HN 0.149 nan 8.300 nan 0.000 0.472 119 F N 0.434 120.002 119.950 -0.638 0.000 2.126 119 F HA -0.124 4.456 4.527 0.088 0.000 0.299 119 F C 2.708 177.760 175.800 -1.246 0.000 1.096 119 F CA 0.669 58.105 58.000 -0.940 0.000 1.255 119 F CB -1.171 37.411 39.000 -0.696 0.000 0.997 119 F HN 0.148 nan 8.300 nan 0.000 0.479 120 G N -0.509 107.520 108.800 -1.285 0.000 2.394 120 G HA2 -0.173 3.838 3.960 0.086 0.000 0.215 120 G HA3 -0.173 3.838 3.960 0.086 0.000 0.215 120 G C 1.606 176.162 174.900 -0.574 0.000 1.165 120 G CA 1.270 45.494 45.100 -1.460 0.000 0.784 120 G HN 0.223 nan 8.290 nan 0.000 0.535 121 T N 0.286 114.606 114.554 -0.389 0.000 2.674 121 T HA -0.099 4.302 4.350 0.086 0.000 0.265 121 T C 2.313 176.850 174.700 -0.271 0.000 1.039 121 T CA 1.310 63.278 62.100 -0.220 0.000 1.150 121 T CB -0.143 68.650 68.868 -0.124 0.000 0.864 121 T HN 0.290 nan 8.240 nan 0.000 0.427 122 R N 0.367 120.617 120.500 -0.416 0.000 2.080 122 R HA -0.107 4.284 4.340 0.086 0.000 0.236 122 R C 2.428 178.506 176.300 -0.369 0.000 1.137 122 R CA 1.478 57.341 56.100 -0.395 0.000 0.943 122 R CB -0.543 29.367 30.300 -0.649 0.000 0.846 122 R HN 0.291 nan 8.270 nan 0.000 0.431 123 L N 0.502 121.436 121.223 -0.483 0.000 2.056 123 L HA 0.040 4.431 4.340 0.086 0.000 0.207 123 L C 2.183 178.687 176.870 -0.610 0.000 1.078 123 L CA 2.292 56.801 54.840 -0.551 0.000 0.749 123 L CB -1.013 40.664 42.059 -0.637 0.000 0.901 123 L HN 0.317 nan 8.230 nan 0.000 0.433 124 G N -0.067 108.461 108.800 -0.453 0.000 2.440 124 G HA2 -0.288 3.724 3.960 0.086 0.000 0.218 124 G HA3 -0.288 3.724 3.960 0.086 0.000 0.218 124 G C 1.641 176.451 174.900 -0.150 0.000 1.154 124 G CA 1.346 46.337 45.100 -0.183 0.000 0.767 124 G HN 0.485 nan 8.290 nan 0.000 0.552 125 I N 0.253 120.730 120.570 -0.154 0.000 2.179 125 I HA -0.223 3.999 4.170 0.086 0.000 0.242 125 I C 3.061 179.047 176.117 -0.218 0.000 1.088 125 I CA 1.310 62.537 61.300 -0.122 0.000 1.357 125 I CB -0.289 37.682 38.000 -0.048 0.000 1.051 125 I HN 0.235 nan 8.210 nan 0.000 0.409 126 Q N 0.071 119.724 119.800 -0.245 0.000 2.124 126 Q HA -0.162 4.229 4.340 0.086 0.000 0.202 126 Q C 2.294 178.146 176.000 -0.248 0.000 0.977 126 Q CA 1.141 56.790 55.803 -0.256 0.000 0.850 126 Q CB -0.056 28.538 28.738 -0.240 0.000 0.901 126 Q HN 0.383 nan 8.270 nan 0.000 0.429 127 R N -0.316 120.027 120.500 -0.262 0.000 2.173 127 R HA 0.134 4.525 4.340 0.086 0.000 0.208 127 R C 1.804 178.055 176.300 -0.082 0.000 1.035 127 R CA 0.795 56.785 56.100 -0.182 0.000 1.004 127 R CB 0.131 30.284 30.300 -0.246 0.000 0.917 127 R HN 0.375 nan 8.270 nan 0.000 0.462 128 M N 0.995 120.548 119.600 -0.078 0.000 2.492 128 M HA 0.069 4.601 4.480 0.086 0.000 0.255 128 M C 0.429 176.681 176.300 -0.080 0.000 1.139 128 M CA 0.171 55.454 55.300 -0.029 0.000 1.096 128 M CB 0.240 32.858 32.600 0.030 0.000 1.360 128 M HN -0.093 nan 8.290 nan 0.000 0.480 129 K N 1.304 121.594 120.400 -0.184 0.000 2.355 129 K HA 0.124 4.495 4.320 0.086 0.000 0.270 129 K C -0.361 176.134 176.600 -0.176 0.000 1.003 129 K CA 0.162 56.287 56.287 -0.269 0.000 0.957 129 K CB 0.003 32.055 32.500 -0.745 0.000 0.939 129 K HN 0.258 nan 8.250 nan 0.000 0.482 130 N N 0.814 119.465 118.700 -0.081 0.000 2.776 130 N HA -0.183 4.609 4.740 0.086 0.000 0.250 130 N C -0.648 174.847 175.510 -0.025 0.000 1.112 130 N CA 0.915 53.948 53.050 -0.029 0.000 0.733 130 N CB -0.646 37.812 38.487 -0.049 0.000 1.097 130 N HN 0.673 nan 8.380 nan 0.000 0.558 131 K N -0.218 120.169 120.400 -0.021 0.000 2.402 131 K HA 0.220 4.591 4.320 0.086 0.000 0.204 131 K C 1.176 177.774 176.600 -0.003 0.000 1.056 131 K CA 0.486 56.765 56.287 -0.014 0.000 1.069 131 K CB 0.872 33.362 32.500 -0.017 0.000 0.888 131 K HN 0.317 nan 8.250 nan 0.000 0.546 132 G N 1.962 110.764 108.800 0.003 0.000 2.249 132 G HA2 -0.265 3.746 3.960 0.086 0.000 0.273 132 G HA3 -0.265 3.746 3.960 0.086 0.000 0.273 132 G C 0.497 175.397 174.900 0.000 0.000 1.036 132 G CA 0.219 45.323 45.100 0.005 0.000 0.824 132 G HN 0.273 nan 8.290 nan 0.000 0.504 133 L N -0.167 121.055 121.223 -0.000 0.000 2.509 133 L HA 0.361 4.752 4.340 0.086 0.000 0.222 133 L C 2.076 178.939 176.870 -0.013 0.000 1.123 133 L CA 0.497 55.334 54.840 -0.006 0.000 0.856 133 L CB -0.079 41.979 42.059 -0.001 0.000 0.985 133 L HN 0.924 nan 8.230 nan 0.000 0.456 134 G N 1.433 110.229 108.800 -0.006 0.000 2.333 134 G HA2 -0.227 3.784 3.960 0.086 0.000 0.296 134 G HA3 -0.227 3.784 3.960 0.086 0.000 0.296 134 G C 0.311 175.200 174.900 -0.018 0.000 1.059 134 G CA 0.131 45.223 45.100 -0.013 0.000 1.050 134 G HN 0.488 nan 8.290 nan 0.000 0.508 135 A N -0.268 122.552 122.820 -0.000 0.000 2.425 135 A HA 0.787 5.158 4.320 0.086 0.000 0.249 135 A C 0.788 178.375 177.584 0.006 0.000 1.084 135 A CA 0.837 52.879 52.037 0.008 0.000 0.781 135 A CB 1.079 20.093 19.000 0.023 0.000 1.019 135 A HN 1.805 nan 8.150 nan 0.000 0.490 136 S N 1.431 117.136 115.700 0.008 0.000 2.619 136 S HA 0.596 5.117 4.470 0.086 0.000 0.280 136 S C -0.988 173.633 174.600 0.035 0.000 1.150 136 S CA -0.536 57.666 58.200 0.003 0.000 0.978 136 S CB 0.368 63.545 63.200 -0.038 0.000 1.041 136 S HN 0.541 nan 8.310 nan 0.000 0.485 137 I N 5.319 125.912 120.570 0.039 0.000 2.339 137 I HA 0.485 4.706 4.170 0.086 0.000 0.290 137 I C -0.768 175.376 176.117 0.045 0.000 0.994 137 I CA -0.594 60.739 61.300 0.055 0.000 1.191 137 I CB 1.509 39.538 38.000 0.048 0.000 1.343 137 I HN 0.536 nan 8.210 nan 0.000 0.458 138 I N 6.419 127.021 120.570 0.054 0.000 2.382 138 I HA 0.296 4.517 4.170 0.086 0.000 0.286 138 I C -0.597 175.540 176.117 0.033 0.000 1.002 138 I CA -0.514 60.809 61.300 0.039 0.000 1.135 138 I CB 1.149 39.177 38.000 0.047 0.000 1.288 138 I HN 0.482 nan 8.210 nan 0.000 0.448 139 N N 6.534 125.245 118.700 0.017 0.000 2.425 139 N HA 0.360 5.152 4.740 0.086 0.000 0.268 139 N C -0.555 174.927 175.510 -0.047 0.000 0.991 139 N CA -0.669 52.380 53.050 -0.001 0.000 0.931 139 N CB 1.647 40.135 38.487 0.001 0.000 1.130 139 N HN 0.443 nan 8.380 nan 0.000 0.493 140 M N 1.401 120.973 119.600 -0.046 0.000 2.227 140 M HA 0.062 4.593 4.480 0.086 0.000 0.349 140 M C 0.901 177.132 176.300 -0.115 0.000 1.443 140 M CA 0.478 55.729 55.300 -0.082 0.000 1.110 140 M CB 0.283 32.860 32.600 -0.039 0.000 1.773 140 M HN 0.454 nan 8.290 nan 0.000 0.463 141 S N 2.003 117.583 115.700 -0.200 0.000 2.787 141 S HA 0.295 4.816 4.470 0.086 0.000 0.255 141 S C -0.091 174.562 174.600 0.089 0.000 1.051 141 S CA 0.411 58.539 58.200 -0.119 0.000 1.124 141 S CB -0.060 63.111 63.200 -0.048 0.000 1.104 141 S HN 1.021 nan 8.310 nan 0.000 0.623 142 S N 0.444 116.196 115.700 0.086 0.000 3.547 142 S HA -0.180 4.342 4.470 0.086 0.000 0.832 142 S C 0.909 175.696 174.600 0.311 0.000 1.254 142 S CA 0.562 58.858 58.200 0.160 0.000 0.991 142 S CB -1.382 61.886 63.200 0.115 0.000 0.544 142 S HN 0.912 nan 8.310 nan 0.000 0.369 143 I N 0.826 121.475 120.570 0.132 0.000 2.399 143 I HA -0.076 4.145 4.170 0.086 0.000 0.254 143 I C 1.709 177.911 176.117 0.142 0.000 1.146 143 I CA 1.660 63.023 61.300 0.105 0.000 1.412 143 I CB -0.391 37.485 38.000 -0.207 0.000 1.076 143 I HN 0.500 nan 8.210 nan 0.000 0.432 144 E N 1.784 122.048 120.200 0.108 0.000 2.511 144 E HA 0.033 4.435 4.350 0.086 0.000 0.196 144 E C 2.000 178.646 176.600 0.076 0.000 1.066 144 E CA 0.826 57.306 56.400 0.132 0.000 0.871 144 E CB 0.061 29.918 29.700 0.262 0.000 0.863 144 E HN 0.723 nan 8.360 nan 0.000 0.520 145 G N -1.120 107.716 108.800 0.061 0.000 2.939 145 G HA2 0.016 4.028 3.960 0.086 0.000 0.210 145 G HA3 0.016 4.028 3.960 0.086 0.000 0.210 145 G C 1.015 175.723 174.900 -0.320 0.000 1.160 145 G CA -0.168 44.861 45.100 -0.119 0.000 0.770 145 G HN 0.131 nan 8.290 nan 0.000 0.543 146 F N -0.185 119.727 119.950 -0.063 0.000 2.557 146 F HA 0.290 4.792 4.527 -0.042 0.000 0.278 146 F C 0.952 176.750 175.800 -0.003 0.000 1.051 146 F CA 0.012 57.972 58.000 -0.067 0.000 1.357 146 F CB 0.567 39.512 39.000 -0.092 0.000 1.104 146 F HN 0.007 nan 8.300 nan 0.000 0.654 147 V N -1.518 118.531 119.914 0.225 0.000 2.960 147 V HA 0.908 5.079 4.120 0.086 0.000 0.315 147 V C 0.176 176.357 176.094 0.145 0.000 1.087 147 V CA -0.956 61.450 62.300 0.175 0.000 0.982 147 V CB 0.876 32.829 31.823 0.216 0.000 1.039 147 V HN 0.115 nan 8.190 nan 0.000 0.437 148 G N 0.501 109.377 108.800 0.127 0.000 2.537 148 G HA2 0.507 4.518 3.960 0.086 0.000 0.273 148 G HA3 0.507 4.518 3.960 0.086 0.000 0.273 148 G C -1.135 173.851 174.900 0.143 0.000 1.189 148 G CA -0.129 45.044 45.100 0.121 0.000 0.881 148 G HN 0.969 nan 8.290 nan 0.000 0.535 149 D N 0.285 120.767 120.400 0.137 0.000 2.896 149 D HA 0.276 4.967 4.640 0.086 0.000 0.241 149 D C -1.638 174.728 176.300 0.110 0.000 1.188 149 D CA -1.626 52.456 54.000 0.138 0.000 0.879 149 D CB 2.818 43.709 40.800 0.152 0.000 1.553 149 D HN 0.090 nan 8.370 nan 0.000 0.515 150 P HA -0.051 nan 4.420 nan 0.000 0.219 150 P C 0.654 177.996 177.300 0.071 0.000 1.146 150 P CA 0.596 63.740 63.100 0.073 0.000 0.808 150 P CB 0.440 32.175 31.700 0.060 0.000 0.779 151 S N -0.852 114.892 115.700 0.073 0.000 2.601 151 S HA 0.323 4.844 4.470 0.086 0.000 0.244 151 S C 0.733 175.374 174.600 0.068 0.000 1.001 151 S CA -0.255 57.983 58.200 0.063 0.000 0.984 151 S CB -0.234 62.995 63.200 0.049 0.000 0.842 151 S HN 0.087 nan 8.310 nan 0.000 0.474 152 L N 0.666 121.946 121.223 0.094 0.000 3.186 152 L HA 0.342 4.733 4.340 0.086 0.000 0.317 152 L C 1.745 178.723 176.870 0.181 0.000 1.296 152 L CA -0.366 54.546 54.840 0.120 0.000 0.870 152 L CB 0.245 42.367 42.059 0.105 0.000 1.302 152 L HN 0.368 nan 8.230 nan 0.000 0.590 153 G N 0.598 109.496 108.800 0.163 0.000 2.514 153 G HA2 -0.308 3.704 3.960 0.086 0.000 0.217 153 G HA3 -0.308 3.704 3.960 0.086 0.000 0.217 153 G C 1.597 176.652 174.900 0.259 0.000 1.198 153 G CA 1.171 46.383 45.100 0.186 0.000 0.780 153 G HN 0.488 nan 8.290 nan 0.000 0.565 154 A N -0.523 122.476 122.820 0.297 0.000 1.930 154 A HA 0.028 4.399 4.320 0.086 0.000 0.217 154 A C 2.223 179.873 177.584 0.110 0.000 1.175 154 A CA 1.651 53.847 52.037 0.264 0.000 0.627 154 A CB -0.644 18.513 19.000 0.263 0.000 0.815 154 A HN 0.454 nan 8.150 nan 0.000 0.443 155 Y N 1.127 121.444 120.300 0.029 0.000 2.128 155 Y HA -0.280 4.321 4.550 0.085 0.000 0.284 155 Y C 2.201 178.099 175.900 -0.004 0.000 1.154 155 Y CA 2.249 60.346 58.100 -0.003 0.000 1.149 155 Y CB -0.555 37.914 38.460 0.015 0.000 0.976 155 Y HN 0.474 nan 8.280 nan 0.000 0.505 156 N N -0.416 118.390 118.700 0.177 0.000 2.069 156 N HA -0.244 4.548 4.740 0.086 0.000 0.191 156 N C 2.001 177.514 175.510 0.004 0.000 1.031 156 N CA 1.161 54.264 53.050 0.088 0.000 0.852 156 N CB -0.394 38.170 38.487 0.128 0.000 1.018 156 N HN 0.458 nan 8.380 nan 0.000 0.423 157 A N 0.809 123.651 122.820 0.035 0.000 1.883 157 A HA -0.236 4.136 4.320 0.086 0.000 0.217 157 A C 2.318 179.831 177.584 -0.118 0.000 1.186 157 A CA 2.246 54.284 52.037 0.001 0.000 0.624 157 A CB -1.064 17.981 19.000 0.075 0.000 0.822 157 A HN 0.461 nan 8.150 nan 0.000 0.444 158 S N -0.634 114.945 115.700 -0.200 0.000 2.368 158 S HA -0.155 4.367 4.470 0.086 0.000 0.225 158 S C 1.849 176.308 174.600 -0.235 0.000 1.030 158 S CA 1.465 59.512 58.200 -0.255 0.000 0.999 158 S CB -0.229 62.789 63.200 -0.302 0.000 0.844 158 S HN 0.427 nan 8.310 nan 0.000 0.459 159 K N 1.397 121.638 120.400 -0.264 0.000 2.167 159 K HA 0.196 4.567 4.320 0.086 0.000 0.203 159 K C 2.383 178.900 176.600 -0.139 0.000 1.052 159 K CA 1.145 57.299 56.287 -0.222 0.000 0.956 159 K CB -1.363 30.979 32.500 -0.262 0.000 0.735 159 K HN 0.523 nan 8.250 nan 0.000 0.451 160 G N 1.225 109.950 108.800 -0.126 0.000 2.408 160 G HA2 -0.205 3.806 3.960 0.086 0.000 0.217 160 G HA3 -0.205 3.806 3.960 0.086 0.000 0.217 160 G C 1.695 176.528 174.900 -0.111 0.000 1.150 160 G CA 1.084 46.109 45.100 -0.124 0.000 0.776 160 G HN 0.351 nan 8.290 nan 0.000 0.542 161 A N 0.285 123.041 122.820 -0.107 0.000 1.877 161 A HA 0.055 4.427 4.320 0.086 0.000 0.216 161 A C 2.598 180.127 177.584 -0.092 0.000 1.186 161 A CA 1.825 53.801 52.037 -0.102 0.000 0.620 161 A CB -0.764 18.161 19.000 -0.125 0.000 0.822 161 A HN 0.244 nan 8.150 nan 0.000 0.443 162 V N 0.246 120.102 119.914 -0.096 0.000 2.332 162 V HA -0.285 3.886 4.120 0.086 0.000 0.248 162 V C 2.671 178.742 176.094 -0.039 0.000 1.055 162 V CA 2.373 64.633 62.300 -0.067 0.000 1.038 162 V CB -0.853 30.923 31.823 -0.078 0.000 0.651 162 V HN 0.688 nan 8.190 nan 0.000 0.450 163 R N -0.094 120.378 120.500 -0.046 0.000 2.083 163 R HA -0.163 4.228 4.340 0.086 0.000 0.237 163 R C 2.102 178.373 176.300 -0.049 0.000 1.137 163 R CA 1.972 58.051 56.100 -0.036 0.000 0.951 163 R CB -0.105 30.100 30.300 -0.159 0.000 0.851 163 R HN 0.403 nan 8.270 nan 0.000 0.434 164 I N 0.341 120.870 120.570 -0.069 0.000 2.703 164 I HA -0.123 4.098 4.170 0.086 0.000 0.259 164 I C 2.421 178.517 176.117 -0.036 0.000 1.151 164 I CA 0.662 61.928 61.300 -0.056 0.000 1.470 164 I CB -1.001 36.959 38.000 -0.067 0.000 1.112 164 I HN 0.346 nan 8.210 nan 0.000 0.437 165 M N 0.856 120.433 119.600 -0.037 0.000 2.149 165 M HA -0.225 4.306 4.480 0.086 0.000 0.261 165 M C 2.326 178.627 176.300 0.001 0.000 1.064 165 M CA 1.736 57.024 55.300 -0.020 0.000 1.102 165 M CB 0.051 32.638 32.600 -0.023 0.000 1.369 165 M HN 0.114 nan 8.290 nan 0.000 0.408 166 S N 0.711 116.414 115.700 0.004 0.000 2.368 166 S HA -0.148 4.373 4.470 0.086 0.000 0.225 166 S C 1.658 176.270 174.600 0.021 0.000 1.030 166 S CA 1.444 59.656 58.200 0.020 0.000 0.999 166 S CB -0.260 62.959 63.200 0.032 0.000 0.844 166 S HN 0.513 nan 8.310 nan 0.000 0.459 167 K N 1.135 121.542 120.400 0.012 0.000 2.032 167 K HA -0.096 4.275 4.320 0.086 0.000 0.209 167 K C 2.548 179.147 176.600 -0.001 0.000 1.048 167 K CA 1.424 57.714 56.287 0.005 0.000 0.927 167 K CB -0.420 32.075 32.500 -0.007 0.000 0.712 167 K HN 0.257 nan 8.250 nan 0.000 0.441 168 S N 0.666 116.364 115.700 -0.004 0.000 2.359 168 S HA -0.228 4.294 4.470 0.086 0.000 0.223 168 S C 2.112 176.714 174.600 0.003 0.000 1.039 168 S CA 1.557 59.755 58.200 -0.004 0.000 1.042 168 S CB -0.299 62.899 63.200 -0.002 0.000 0.915 168 S HN 0.399 nan 8.310 nan 0.000 0.439 169 A N 1.368 124.197 122.820 0.016 0.000 1.902 169 A HA 0.188 4.560 4.320 0.086 0.000 0.217 169 A C 2.492 180.088 177.584 0.021 0.000 1.181 169 A CA 1.971 54.024 52.037 0.026 0.000 0.623 169 A CB -1.448 17.572 19.000 0.032 0.000 0.818 169 A HN 0.804 nan 8.150 nan 0.000 0.443 170 A N -0.073 122.758 122.820 0.017 0.000 1.883 170 A HA -0.113 4.258 4.320 0.086 0.000 0.217 170 A C 2.190 179.768 177.584 -0.010 0.000 1.186 170 A CA 1.644 53.688 52.037 0.012 0.000 0.624 170 A CB -0.716 18.293 19.000 0.016 0.000 0.822 170 A HN 0.485 nan 8.150 nan 0.000 0.444 171 L N -0.807 120.405 121.223 -0.019 0.000 2.012 171 L HA -0.232 4.159 4.340 0.086 0.000 0.210 171 L C 2.455 179.289 176.870 -0.060 0.000 1.073 171 L CA 1.960 56.779 54.840 -0.036 0.000 0.748 171 L CB -0.649 41.391 42.059 -0.032 0.000 0.891 171 L HN 0.478 nan 8.230 nan 0.000 0.431 172 D N -0.761 119.603 120.400 -0.060 0.000 2.117 172 D HA -0.176 4.515 4.640 0.086 0.000 0.197 172 D C 2.217 178.391 176.300 -0.211 0.000 0.987 172 D CA 1.228 55.161 54.000 -0.112 0.000 0.829 172 D CB 0.029 40.790 40.800 -0.066 0.000 0.961 172 D HN 0.309 nan 8.370 nan 0.000 0.460 173 C N 0.217 119.452 119.300 -0.109 0.000 2.425 173 C HA 0.041 4.552 4.460 0.086 0.000 0.277 173 C C 2.867 177.789 174.990 -0.113 0.000 1.280 173 C CA 0.867 59.835 59.018 -0.085 0.000 1.744 173 C CB -1.231 26.571 27.740 0.103 0.000 1.989 173 C HN 0.473 nan 8.230 nan 0.000 0.491 174 A N 0.388 123.164 122.820 -0.073 0.000 1.873 174 A HA -0.057 4.314 4.320 0.086 0.000 0.215 174 A C 2.093 179.629 177.584 -0.081 0.000 1.186 174 A CA 1.329 53.336 52.037 -0.050 0.000 0.616 174 A CB -0.633 18.345 19.000 -0.038 0.000 0.823 174 A HN 0.584 nan 8.150 nan 0.000 0.442 175 L N -0.791 120.365 121.223 -0.111 0.000 2.131 175 L HA -0.155 4.236 4.340 0.086 0.000 0.210 175 L C 2.106 178.884 176.870 -0.154 0.000 1.092 175 L CA 1.434 56.208 54.840 -0.110 0.000 0.759 175 L CB -0.289 41.707 42.059 -0.105 0.000 0.903 175 L HN 0.330 nan 8.230 nan 0.000 0.435 176 K N -0.797 119.431 120.400 -0.287 0.000 2.404 176 K HA 0.013 4.384 4.320 0.086 0.000 0.194 176 K C -0.367 176.103 176.600 -0.217 0.000 1.023 176 K CA 0.029 56.085 56.287 -0.384 0.000 1.094 176 K CB 0.294 32.252 32.500 -0.902 0.000 0.841 176 K HN 0.100 nan 8.250 nan 0.000 0.523 177 D N -0.146 120.188 120.400 -0.109 0.000 2.800 177 D HA -0.217 4.474 4.640 0.086 0.000 0.232 177 D C 0.019 176.409 176.300 0.149 0.000 1.137 177 D CA 0.838 54.851 54.000 0.022 0.000 0.718 177 D CB -1.709 39.109 40.800 0.031 0.000 1.084 177 D HN 0.479 nan 8.370 nan 0.000 0.432 178 Y N -0.152 120.149 120.300 0.002 0.000 2.571 178 Y HA -0.130 4.472 4.550 0.086 0.000 0.294 178 Y C 1.405 177.305 175.900 -0.000 0.000 1.141 178 Y CA 0.322 58.420 58.100 -0.003 0.000 1.308 178 Y CB 0.320 38.775 38.460 -0.008 0.000 1.002 178 Y HN 0.061 nan 8.280 nan 0.000 0.551 179 D N 0.450 120.944 120.400 0.156 0.000 2.723 179 D HA -0.169 4.523 4.640 0.086 0.000 0.236 179 D C -1.519 174.827 176.300 0.076 0.000 1.138 179 D CA 0.356 54.408 54.000 0.088 0.000 0.676 179 D CB -1.175 39.660 40.800 0.060 0.000 1.069 179 D HN -0.029 nan 8.370 nan 0.000 0.430 180 V N 1.185 121.160 119.914 0.102 0.000 2.577 180 V HA 0.539 4.711 4.120 0.086 0.000 0.303 180 V C 0.550 176.683 176.094 0.064 0.000 1.042 180 V CA -0.803 61.544 62.300 0.077 0.000 0.872 180 V CB 2.053 33.934 31.823 0.097 0.000 0.998 180 V HN 0.108 nan 8.190 nan 0.000 0.423 181 R N 2.625 123.147 120.500 0.037 0.000 2.604 181 R HA 0.879 5.270 4.340 0.086 0.000 0.287 181 R C -1.411 174.906 176.300 0.029 0.000 0.970 181 R CA -0.749 55.367 56.100 0.026 0.000 0.946 181 R CB 2.336 32.639 30.300 0.005 0.000 1.127 181 R HN 0.502 nan 8.270 nan 0.000 0.473 182 V N 2.636 122.572 119.914 0.036 0.000 2.569 182 V HA 0.428 4.599 4.120 0.086 0.000 0.301 182 V C -0.627 175.508 176.094 0.069 0.000 1.044 182 V CA -0.921 61.405 62.300 0.044 0.000 0.874 182 V CB 1.758 33.605 31.823 0.040 0.000 1.002 182 V HN 0.793 nan 8.190 nan 0.000 0.424 183 N N 1.510 120.259 118.700 0.082 0.000 2.525 183 N HA 0.655 5.446 4.740 0.086 0.000 0.270 183 N C -0.833 174.762 175.510 0.142 0.000 1.321 183 N CA -0.533 52.614 53.050 0.162 0.000 0.797 183 N CB 2.900 41.507 38.487 0.201 0.000 1.529 183 N HN 0.757 nan 8.380 nan 0.000 0.491 184 T N -2.195 112.488 114.554 0.215 0.000 2.885 184 T HA 0.662 5.063 4.350 0.086 0.000 0.285 184 T C -0.285 174.446 174.700 0.051 0.000 1.019 184 T CA -0.622 61.522 62.100 0.074 0.000 1.010 184 T CB 1.404 70.308 68.868 0.060 0.000 1.022 184 T HN 0.101 nan 8.240 nan 0.000 0.466 185 V N 2.888 122.704 119.914 -0.164 0.000 2.513 185 V HA 0.416 4.587 4.120 0.086 0.000 0.299 185 V C -0.376 175.469 176.094 -0.415 0.000 1.035 185 V CA -0.841 61.392 62.300 -0.110 0.000 0.889 185 V CB 1.397 33.219 31.823 -0.002 0.000 0.988 185 V HN 0.952 nan 8.190 nan 0.000 0.440 186 H N 3.609 122.781 119.070 0.169 0.000 2.530 186 H HA 0.315 4.940 4.556 0.115 0.000 0.246 186 H C -2.696 172.674 175.328 0.069 0.000 1.346 186 H CA -1.909 54.224 56.048 0.142 0.000 1.424 186 H CB 1.286 31.212 29.762 0.272 0.000 1.445 186 H HN 0.424 nan 8.280 nan 0.000 0.511 187 P HA 0.042 nan 4.420 nan 0.000 0.271 187 P C 0.982 178.242 177.300 -0.067 0.000 1.216 187 P CA 0.033 63.140 63.100 0.012 0.000 0.776 187 P CB 1.157 32.852 31.700 -0.009 0.000 0.881 188 G N 1.662 110.415 108.800 -0.079 0.000 2.485 188 G HA2 0.156 4.167 3.960 0.086 0.000 0.260 188 G HA3 0.156 4.167 3.960 0.086 0.000 0.260 188 G C -0.845 173.928 174.900 -0.212 0.000 1.459 188 G CA -0.439 44.538 45.100 -0.206 0.000 1.060 188 G HN 0.369 nan 8.290 nan 0.000 0.546 189 Y N -0.453 119.824 120.300 -0.037 0.000 2.425 189 Y HA 0.326 4.929 4.550 0.088 0.000 0.331 189 Y C 0.585 176.501 175.900 0.027 0.000 1.157 189 Y CA 0.053 58.148 58.100 -0.007 0.000 1.372 189 Y CB 0.844 39.309 38.460 0.008 0.000 1.253 189 Y HN -0.046 nan 8.280 nan 0.000 0.536 190 I N 3.625 124.300 120.570 0.176 0.000 2.533 190 I HA 0.192 4.413 4.170 0.086 0.000 0.290 190 I C -0.327 175.858 176.117 0.113 0.000 1.056 190 I CA -1.435 59.937 61.300 0.119 0.000 1.057 190 I CB 1.912 39.954 38.000 0.069 0.000 1.240 190 I HN 0.522 nan 8.210 nan 0.000 0.423 191 K N 4.827 125.286 120.400 0.099 0.000 2.378 191 K HA 0.345 4.717 4.320 0.086 0.000 0.288 191 K C -0.146 176.485 176.600 0.052 0.000 1.057 191 K CA 0.146 56.477 56.287 0.074 0.000 0.971 191 K CB 0.467 33.008 32.500 0.068 0.000 0.975 191 K HN 0.878 nan 8.250 nan 0.000 0.475 192 T N 1.066 115.647 114.554 0.044 0.000 2.865 192 T HA 0.355 4.757 4.350 0.086 0.000 0.294 192 T C -2.204 172.510 174.700 0.023 0.000 1.119 192 T CA -1.878 60.239 62.100 0.029 0.000 1.007 192 T CB 1.555 70.440 68.868 0.029 0.000 1.225 192 T HN 0.212 nan 8.240 nan 0.000 0.515 193 P HA -0.058 nan 4.420 nan 0.000 0.216 193 P C 1.701 179.008 177.300 0.013 0.000 1.154 193 P CA 1.041 64.147 63.100 0.011 0.000 0.865 193 P CB -0.079 31.624 31.700 0.005 0.000 0.789 194 L N -1.385 119.848 121.223 0.017 0.000 2.017 194 L HA -0.148 4.244 4.340 0.086 0.000 0.208 194 L C 2.388 179.270 176.870 0.020 0.000 1.073 194 L CA 1.335 56.186 54.840 0.018 0.000 0.745 194 L CB -1.073 41.000 42.059 0.023 0.000 0.894 194 L HN -0.129 nan 8.230 nan 0.000 0.432 195 V N -0.208 119.722 119.914 0.028 0.000 2.392 195 V HA -0.299 3.873 4.120 0.086 0.000 0.249 195 V C 2.034 178.137 176.094 0.016 0.000 1.059 195 V CA 1.853 64.169 62.300 0.028 0.000 1.051 195 V CB -0.561 31.290 31.823 0.046 0.000 0.658 195 V HN 0.448 nan 8.190 nan 0.000 0.455 196 D N -0.074 120.336 120.400 0.016 0.000 2.218 196 D HA -0.136 4.556 4.640 0.086 0.000 0.204 196 D C 1.691 177.995 176.300 0.006 0.000 0.976 196 D CA 1.104 55.111 54.000 0.011 0.000 0.853 196 D CB -0.251 40.555 40.800 0.010 0.000 0.939 196 D HN 0.426 nan 8.370 nan 0.000 0.481 197 D N -0.207 120.197 120.400 0.006 0.000 2.355 197 D HA 0.047 4.739 4.640 0.086 0.000 0.218 197 D C 0.407 176.708 176.300 0.002 0.000 1.004 197 D CA 0.110 54.112 54.000 0.004 0.000 0.880 197 D CB 0.409 41.212 40.800 0.004 0.000 0.911 197 D HN 0.212 nan 8.370 nan 0.000 0.528 198 L N 2.237 123.461 121.223 0.002 0.000 2.272 198 L HA 0.302 4.693 4.340 0.086 0.000 0.284 198 L C -2.284 174.582 176.870 -0.007 0.000 1.045 198 L CA -1.785 53.054 54.840 -0.002 0.000 0.842 198 L CB 1.321 43.378 42.059 -0.004 0.000 1.224 198 L HN -0.361 nan 8.230 nan 0.000 0.430 199 P HA 0.121 nan 4.420 nan 0.000 0.267 199 P C 0.857 178.150 177.300 -0.012 0.000 1.205 199 P CA 0.434 63.529 63.100 -0.007 0.000 0.765 199 P CB 1.069 32.766 31.700 -0.005 0.000 0.828 200 G N 2.708 111.500 108.800 -0.013 0.000 2.225 200 G HA2 -0.354 3.658 3.960 0.086 0.000 0.254 200 G HA3 -0.354 3.658 3.960 0.086 0.000 0.254 200 G C 1.198 176.078 174.900 -0.032 0.000 0.988 200 G CA 0.498 45.587 45.100 -0.019 0.000 0.625 200 G HN 0.652 nan 8.290 nan 0.000 0.527 201 A N 0.499 123.297 122.820 -0.036 0.000 1.858 201 A HA 0.112 4.484 4.320 0.086 0.000 0.216 201 A C 2.012 179.546 177.584 -0.083 0.000 1.190 201 A CA 2.442 54.441 52.037 -0.064 0.000 0.617 201 A CB -0.528 18.443 19.000 -0.049 0.000 0.827 201 A HN 0.806 nan 8.150 nan 0.000 0.443 202 E N -0.340 119.834 120.200 -0.044 0.000 2.077 202 E HA -0.259 4.142 4.350 0.086 0.000 0.193 202 E C 2.009 178.592 176.600 -0.028 0.000 0.989 202 E CA 1.419 57.802 56.400 -0.028 0.000 0.800 202 E CB -0.175 29.529 29.700 0.008 0.000 0.746 202 E HN 0.749 nan 8.360 nan 0.000 0.452 203 E N -0.144 120.042 120.200 -0.023 0.000 2.077 203 E HA -0.208 4.193 4.350 0.086 0.000 0.193 203 E C 1.941 178.521 176.600 -0.033 0.000 0.989 203 E CA 1.050 57.440 56.400 -0.017 0.000 0.800 203 E CB -0.169 29.524 29.700 -0.012 0.000 0.746 203 E HN 0.353 nan 8.360 nan 0.000 0.452 204 A N 0.719 123.505 122.820 -0.056 0.000 1.902 204 A HA -0.180 4.192 4.320 0.086 0.000 0.217 204 A C 2.128 179.653 177.584 -0.098 0.000 1.181 204 A CA 1.775 53.770 52.037 -0.070 0.000 0.623 204 A CB -0.487 18.463 19.000 -0.083 0.000 0.818 204 A HN 0.315 nan 8.150 nan 0.000 0.443 205 M N -0.336 119.167 119.600 -0.161 0.000 2.476 205 M HA -0.007 4.524 4.480 0.086 0.000 0.262 205 M C 1.626 177.899 176.300 -0.046 0.000 1.079 205 M CA 1.037 56.204 55.300 -0.222 0.000 1.104 205 M CB 0.059 32.387 32.600 -0.453 0.000 1.409 205 M HN 0.263 nan 8.290 nan 0.000 0.467 206 S N -0.609 115.078 115.700 -0.022 0.000 2.548 206 S HA 0.106 4.628 4.470 0.086 0.000 0.215 206 S C 0.631 175.234 174.600 0.005 0.000 0.976 206 S CA -0.047 58.162 58.200 0.015 0.000 0.908 206 S CB 0.040 63.264 63.200 0.041 0.000 0.781 206 S HN 0.357 nan 8.310 nan 0.000 0.519 207 Q N 1.728 121.522 119.800 -0.010 0.000 2.361 207 Q HA 0.168 4.560 4.340 0.086 0.000 0.276 207 Q C 0.989 176.975 176.000 -0.023 0.000 1.022 207 Q CA 0.090 55.883 55.803 -0.015 0.000 0.898 207 Q CB 0.342 29.066 28.738 -0.023 0.000 1.246 207 Q HN 0.138 nan 8.270 nan 0.000 0.410 208 R N 1.110 121.595 120.500 -0.025 0.000 2.152 208 R HA -0.094 4.297 4.340 0.086 0.000 0.232 208 R C 1.863 178.126 176.300 -0.063 0.000 1.117 208 R CA 1.581 57.660 56.100 -0.036 0.000 0.981 208 R CB -1.098 29.187 30.300 -0.026 0.000 0.870 208 R HN 0.806 nan 8.270 nan 0.000 0.451 209 T N -1.229 113.286 114.554 -0.065 0.000 3.051 209 T HA -0.002 4.400 4.350 0.086 0.000 0.269 209 T C 1.506 176.111 174.700 -0.158 0.000 1.127 209 T CA 0.785 62.829 62.100 -0.093 0.000 1.107 209 T CB 0.166 68.995 68.868 -0.064 0.000 0.898 209 T HN 0.005 nan 8.240 nan 0.000 0.517 210 K N 0.997 121.315 120.400 -0.137 0.000 2.274 210 K HA 0.227 4.598 4.320 0.086 0.000 0.219 210 K C 0.554 177.058 176.600 -0.159 0.000 1.058 210 K CA 0.700 56.875 56.287 -0.187 0.000 0.920 210 K CB -0.221 32.297 32.500 0.029 0.000 1.124 210 K HN 0.209 nan 8.250 nan 0.000 0.464 211 T N 4.113 118.684 114.554 0.029 0.000 2.821 211 T HA 0.249 4.650 4.350 0.086 0.000 0.307 211 T C -2.253 172.435 174.700 -0.019 0.000 1.034 211 T CA -1.490 60.656 62.100 0.076 0.000 0.953 211 T CB 1.964 70.907 68.868 0.126 0.000 0.968 211 T HN -0.115 nan 8.240 nan 0.000 0.462 212 P HA -0.038 nan 4.420 nan 0.000 0.219 212 P C 1.522 178.793 177.300 -0.048 0.000 1.146 212 P CA 1.047 64.121 63.100 -0.043 0.000 0.808 212 P CB 0.005 31.683 31.700 -0.038 0.000 0.779 213 M N -2.465 117.081 119.600 -0.090 0.000 2.446 213 M HA 0.018 4.549 4.480 0.086 0.000 0.263 213 M C 1.345 177.578 176.300 -0.111 0.000 1.066 213 M CA 1.446 56.660 55.300 -0.144 0.000 1.087 213 M CB -0.885 31.510 32.600 -0.342 0.000 1.406 213 M HN 0.088 nan 8.290 nan 0.000 0.459 214 G N 1.482 110.232 108.800 -0.082 0.000 2.148 214 G HA2 -0.249 3.763 3.960 0.086 0.000 0.254 214 G HA3 -0.249 3.763 3.960 0.086 0.000 0.254 214 G C 0.039 174.986 174.900 0.079 0.000 0.981 214 G CA 0.616 45.721 45.100 0.008 0.000 0.670 214 G HN 0.749 nan 8.290 nan 0.000 0.528 215 H N -1.839 117.259 119.070 0.046 0.000 3.014 215 H HA 0.649 5.258 4.556 0.088 0.000 0.337 215 H C -0.075 175.296 175.328 0.073 0.000 1.320 215 H CA -0.717 55.360 56.048 0.048 0.000 1.128 215 H CB 1.206 30.993 29.762 0.040 0.000 1.862 215 H HN 0.608 nan 8.280 nan 0.000 0.536 216 I N -0.447 120.260 120.570 0.230 0.000 3.062 216 I HA 0.768 4.990 4.170 0.086 0.000 0.316 216 I C 0.498 176.789 176.117 0.289 0.000 1.041 216 I CA -0.821 60.592 61.300 0.189 0.000 1.069 216 I CB 1.583 39.685 38.000 0.171 0.000 1.300 216 I HN 0.655 nan 8.210 nan 0.000 0.518 217 G N 1.297 110.217 108.800 0.199 0.000 2.531 217 G HA2 0.559 4.571 3.960 0.086 0.000 0.281 217 G HA3 0.559 4.571 3.960 0.086 0.000 0.281 217 G C -1.019 173.965 174.900 0.140 0.000 1.382 217 G CA -0.571 44.642 45.100 0.188 0.000 1.045 217 G HN 0.927 nan 8.290 nan 0.000 0.533 218 E N -1.356 118.910 120.200 0.110 0.000 2.393 218 E HA 0.428 4.829 4.350 0.086 0.000 0.273 218 E C -2.461 174.169 176.600 0.050 0.000 0.918 218 E CA -1.791 54.652 56.400 0.073 0.000 0.773 218 E CB 2.457 32.196 29.700 0.064 0.000 1.275 218 E HN 0.068 nan 8.360 nan 0.000 0.451 219 P HA -0.182 nan 4.420 nan 0.000 0.217 219 P C 0.662 177.937 177.300 -0.042 0.000 1.151 219 P CA 1.228 64.322 63.100 -0.009 0.000 0.849 219 P CB 0.093 31.780 31.700 -0.022 0.000 0.787 220 N N -0.809 117.858 118.700 -0.055 0.000 2.289 220 N HA -0.132 4.659 4.740 0.086 0.000 0.184 220 N C 1.197 176.671 175.510 -0.060 0.000 1.016 220 N CA 1.035 53.989 53.050 -0.161 0.000 0.872 220 N CB -0.814 37.596 38.487 -0.129 0.000 0.973 220 N HN 0.205 nan 8.380 nan 0.000 0.433 221 D N 0.413 120.859 120.400 0.076 0.000 2.144 221 D HA -0.083 4.609 4.640 0.086 0.000 0.199 221 D C 1.770 178.139 176.300 0.114 0.000 0.984 221 D CA 0.617 54.709 54.000 0.153 0.000 0.834 221 D CB 0.102 40.980 40.800 0.131 0.000 0.955 221 D HN 0.221 nan 8.370 nan 0.000 0.465 222 I N 0.975 121.573 120.570 0.047 0.000 2.480 222 I HA -0.034 4.187 4.170 0.086 0.000 0.251 222 I C 2.506 178.626 176.117 0.005 0.000 1.124 222 I CA 0.257 61.577 61.300 0.034 0.000 1.444 222 I CB -1.352 36.654 38.000 0.010 0.000 1.098 222 I HN -0.160 nan 8.210 nan 0.000 0.428 223 A N 0.657 123.428 122.820 -0.083 0.000 1.892 223 A HA -0.255 4.117 4.320 0.086 0.000 0.218 223 A C 2.299 179.863 177.584 -0.033 0.000 1.188 223 A CA 1.684 53.636 52.037 -0.143 0.000 0.631 223 A CB -1.206 17.611 19.000 -0.306 0.000 0.822 223 A HN 0.422 nan 8.150 nan 0.000 0.447 224 Y N -1.505 118.849 120.300 0.090 0.000 2.181 224 Y HA -0.161 4.440 4.550 0.084 0.000 0.288 224 Y C 2.289 178.262 175.900 0.122 0.000 1.146 224 Y CA 0.918 59.079 58.100 0.103 0.000 1.164 224 Y CB -0.205 38.299 38.460 0.073 0.000 0.982 224 Y HN 0.366 nan 8.280 nan 0.000 0.515 225 I N -0.504 120.218 120.570 0.254 0.000 2.394 225 I HA -0.267 3.954 4.170 0.086 0.000 0.251 225 I C 2.039 178.268 176.117 0.187 0.000 1.136 225 I CA 0.998 62.420 61.300 0.203 0.000 1.425 225 I CB -0.596 37.504 38.000 0.166 0.000 1.079 225 I HN 0.256 nan 8.210 nan 0.000 0.425 226 C N -0.829 118.574 119.300 0.171 0.000 2.429 226 C HA -0.114 4.398 4.460 0.086 0.000 0.277 226 C C 2.827 178.010 174.990 0.322 0.000 1.262 226 C CA 0.887 60.031 59.018 0.210 0.000 1.733 226 C CB -1.052 26.781 27.740 0.156 0.000 2.010 226 C HN 0.408 nan 8.230 nan 0.000 0.483 227 V N 0.213 120.338 119.914 0.352 0.000 2.287 227 V HA -0.281 3.891 4.120 0.086 0.000 0.248 227 V C 2.173 178.307 176.094 0.067 0.000 1.053 227 V CA 2.531 64.943 62.300 0.187 0.000 1.027 227 V CB -1.005 30.951 31.823 0.221 0.000 0.646 227 V HN 0.617 nan 8.190 nan 0.000 0.447 228 Y N 0.632 120.949 120.300 0.028 0.000 2.114 228 Y HA -0.258 4.342 4.550 0.083 0.000 0.282 228 Y C 2.165 178.014 175.900 -0.084 0.000 1.165 228 Y CA 1.870 59.953 58.100 -0.027 0.000 1.148 228 Y CB -0.404 38.041 38.460 -0.024 0.000 0.972 228 Y HN 0.171 nan 8.280 nan 0.000 0.504 229 L N -0.340 120.708 121.223 -0.290 0.000 2.156 229 L HA -0.104 4.287 4.340 0.086 0.000 0.208 229 L C 2.717 179.430 176.870 -0.263 0.000 1.095 229 L CA 0.918 55.512 54.840 -0.411 0.000 0.770 229 L CB -0.830 41.069 42.059 -0.266 0.000 0.914 229 L HN 0.347 nan 8.230 nan 0.000 0.439 230 A N -0.234 122.486 122.820 -0.167 0.000 2.014 230 A HA -0.053 4.319 4.320 0.086 0.000 0.218 230 A C 1.555 178.997 177.584 -0.237 0.000 1.163 230 A CA 0.883 52.804 52.037 -0.194 0.000 0.652 230 A CB -0.408 18.385 19.000 -0.344 0.000 0.808 230 A HN 0.459 nan 8.150 nan 0.000 0.449 231 S N -0.606 114.945 115.700 -0.249 0.000 2.614 231 S HA 0.167 4.688 4.470 0.086 0.000 0.265 231 S C 0.394 174.884 174.600 -0.184 0.000 1.303 231 S CA 0.044 58.124 58.200 -0.200 0.000 1.000 231 S CB 0.287 63.397 63.200 -0.150 0.000 0.935 231 S HN 0.463 nan 8.310 nan 0.000 0.551 232 N N 0.654 119.281 118.700 -0.122 0.000 2.550 232 N HA -0.053 4.738 4.740 0.086 0.000 0.186 232 N C 1.262 176.727 175.510 -0.075 0.000 1.110 232 N CA 0.580 53.578 53.050 -0.087 0.000 0.912 232 N CB -0.138 38.318 38.487 -0.052 0.000 0.968 232 N HN 0.717 nan 8.380 nan 0.000 0.448 233 E N 0.416 120.564 120.200 -0.087 0.000 2.171 233 E HA -0.151 4.250 4.350 0.086 0.000 0.197 233 E C 1.134 177.697 176.600 -0.062 0.000 0.997 233 E CA 1.244 57.628 56.400 -0.026 0.000 0.810 233 E CB 0.011 29.747 29.700 0.060 0.000 0.738 233 E HN 0.381 nan 8.360 nan 0.000 0.467 234 S N 0.512 116.033 115.700 -0.297 0.000 2.573 234 S HA 0.106 4.628 4.470 0.086 0.000 0.244 234 S C 1.185 175.726 174.600 -0.098 0.000 0.984 234 S CA -0.497 57.486 58.200 -0.361 0.000 1.001 234 S CB -0.042 62.600 63.200 -0.930 0.000 0.788 234 S HN 0.238 nan 8.310 nan 0.000 0.456 235 K N -0.135 120.261 120.400 -0.007 0.000 2.442 235 K HA 0.005 4.376 4.320 0.086 0.000 0.198 235 K C 0.904 177.605 176.600 0.169 0.000 1.042 235 K CA 0.761 57.077 56.287 0.048 0.000 0.958 235 K CB -0.361 32.166 32.500 0.046 0.000 0.766 235 K HN 0.432 nan 8.250 nan 0.000 0.474 236 F N 1.625 121.586 119.950 0.018 0.000 2.678 236 F HA 0.407 4.988 4.527 0.091 0.000 0.305 236 F C -0.028 175.819 175.800 0.079 0.000 1.090 236 F CA -1.419 56.609 58.000 0.046 0.000 1.272 236 F CB 0.565 39.599 39.000 0.055 0.000 1.060 236 F HN -0.000 nan 8.300 nan 0.000 0.576 237 A N 0.920 123.792 122.820 0.087 0.000 2.260 237 A HA 0.603 4.974 4.320 0.086 0.000 0.312 237 A C -0.082 177.532 177.584 0.051 0.000 1.321 237 A CA 0.009 52.103 52.037 0.095 0.000 0.928 237 A CB 0.184 19.328 19.000 0.240 0.000 1.158 237 A HN 0.204 nan 8.150 nan 0.000 0.542 238 T N 0.888 115.450 114.554 0.014 0.000 2.923 238 T HA 0.551 4.952 4.350 0.086 0.000 0.311 238 T C 0.660 175.382 174.700 0.035 0.000 1.183 238 T CA 0.796 62.914 62.100 0.030 0.000 1.020 238 T CB 1.044 69.904 68.868 -0.013 0.000 1.165 238 T HN 2.296 nan 8.240 nan 0.000 0.482 239 G N 2.130 110.968 108.800 0.064 0.000 2.143 239 G HA2 -0.185 3.826 3.960 0.086 0.000 0.248 239 G HA3 -0.185 3.826 3.960 0.086 0.000 0.248 239 G C 0.121 175.061 174.900 0.067 0.000 0.991 239 G CA 0.491 45.620 45.100 0.048 0.000 0.689 239 G HN 0.921 nan 8.290 nan 0.000 0.522 240 S N -0.564 115.222 115.700 0.143 0.000 2.607 240 S HA 0.669 5.190 4.470 0.086 0.000 0.303 240 S C -0.394 174.307 174.600 0.168 0.000 1.086 240 S CA -0.692 57.559 58.200 0.085 0.000 0.995 240 S CB 1.864 65.071 63.200 0.011 0.000 1.084 240 S HN 0.373 nan 8.310 nan 0.000 0.507 241 E N 0.873 121.082 120.200 0.016 0.000 2.151 241 E HA 0.470 4.871 4.350 0.086 0.000 0.275 241 E C -1.516 175.059 176.600 -0.042 0.000 0.936 241 E CA -0.187 56.375 56.400 0.271 0.000 0.777 241 E CB 0.951 30.887 29.700 0.393 0.000 1.108 241 E HN 0.339 nan 8.360 nan 0.000 0.401 242 F N 2.009 122.155 119.950 0.326 0.000 2.427 242 F HA 0.369 4.961 4.527 0.108 0.000 0.348 242 F C -0.483 175.448 175.800 0.219 0.000 1.125 242 F CA -0.967 57.159 58.000 0.211 0.000 0.989 242 F CB 1.192 40.294 39.000 0.170 0.000 1.165 242 F HN 0.149 nan 8.300 nan 0.000 0.442 243 V N 4.411 124.464 119.914 0.232 0.000 2.459 243 V HA 0.559 4.730 4.120 0.086 0.000 0.295 243 V C -0.511 175.654 176.094 0.117 0.000 1.029 243 V CA -0.782 61.616 62.300 0.163 0.000 0.874 243 V CB 1.910 33.713 31.823 -0.032 0.000 0.985 243 V HN 0.452 nan 8.190 nan 0.000 0.438 244 V N 4.697 124.679 119.914 0.113 0.000 2.454 244 V HA 0.388 4.559 4.120 0.086 0.000 0.267 244 V C -0.220 175.915 176.094 0.068 0.000 0.993 244 V CA -0.349 62.006 62.300 0.091 0.000 0.836 244 V CB 1.204 33.093 31.823 0.109 0.000 1.055 244 V HN 1.073 nan 8.190 nan 0.000 0.452 245 D N 1.958 122.392 120.400 0.056 0.000 2.562 245 D HA 0.172 4.864 4.640 0.086 0.000 0.246 245 D C 1.299 177.650 176.300 0.086 0.000 1.347 245 D CA 0.393 54.428 54.000 0.057 0.000 0.800 245 D CB 0.624 41.452 40.800 0.047 0.000 1.111 245 D HN 0.717 nan 8.370 nan 0.000 0.508 246 G N 0.410 109.241 108.800 0.052 0.000 2.203 246 G HA2 -0.075 3.936 3.960 0.086 0.000 0.263 246 G HA3 -0.075 3.936 3.960 0.086 0.000 0.263 246 G C 1.261 176.174 174.900 0.022 0.000 1.012 246 G CA 0.819 45.926 45.100 0.013 0.000 0.749 246 G HN 1.483 nan 8.290 nan 0.000 0.512 247 G N -1.998 106.828 108.800 0.044 0.000 2.175 247 G HA2 -0.302 3.709 3.960 0.086 0.000 0.244 247 G HA3 -0.302 3.709 3.960 0.086 0.000 0.244 247 G C 0.904 175.843 174.900 0.066 0.000 0.982 247 G CA 1.264 46.383 45.100 0.031 0.000 0.641 247 G HN 1.443 nan 8.290 nan 0.000 0.527 248 Y N 2.007 122.301 120.300 -0.010 0.000 2.114 248 Y HA -0.173 4.423 4.550 0.077 0.000 0.282 248 Y C 3.018 178.916 175.900 -0.004 0.000 1.165 248 Y CA 3.247 61.356 58.100 0.015 0.000 1.148 248 Y CB 0.041 38.531 38.460 0.050 0.000 0.972 248 Y HN 0.499 nan 8.280 nan 0.000 0.504 249 T N -2.550 112.142 114.554 0.230 0.000 3.107 249 T HA 0.289 4.691 4.350 0.086 0.000 0.249 249 T C 1.536 176.228 174.700 -0.014 0.000 1.096 249 T CA 0.323 62.482 62.100 0.099 0.000 1.012 249 T CB -0.038 68.816 68.868 -0.024 0.000 0.977 249 T HN 0.338 nan 8.240 nan 0.000 0.527 250 A N 1.295 124.102 122.820 -0.021 0.000 2.123 250 A HA 0.215 4.586 4.320 0.086 0.000 0.214 250 A C 1.340 178.901 177.584 -0.038 0.000 1.152 250 A CA 0.038 52.050 52.037 -0.040 0.000 0.728 250 A CB -0.221 18.759 19.000 -0.034 0.000 0.814 250 A HN 0.812 nan 8.150 nan 0.000 0.464 251 Q N 0.000 119.772 119.800 -0.046 0.000 2.315 251 Q HA 0.000 4.391 4.340 0.086 0.000 0.214 251 Q CA 0.000 55.770 55.803 -0.054 0.000 1.022 251 Q CB 0.000 28.694 28.738 -0.074 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481