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 1rqi_1_B DATA FIRST_RESID 23 DATA SEQUENCE DFPQQLEACV KQANQALSRF IAPLPFQNTP VVETMQYGAL LGGKRLRPFL DATA SEQUENCE VYATGHMFGV STNTLDAPAA AVECIHAYSL IHDDLPAMDD DDLRRGLPTC DATA SEQUENCE HVKFGEANAI LAGDALQTLA FSILSDADMP EVSDRDRISM ISELASASGI DATA SEQUENCE AGMCGGQALD LDAEGKHVPL DALERIHRHK TGALIRAAVR LGALSAGDKG DATA SEQUENCE RRALPVLDKY AESIGLAFQV QDDILDVVGD TATLGKRQGA DQQLGKSTYP DATA SEQUENCE ALLGLEQARK KARDLIDDAR QSLKQLAEQS LDTSALEALA DYIIQRNK 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.364 176.300 0.106 0.000 2.045 23 D CA 0.000 54.046 54.000 0.077 0.000 0.868 23 D CB 0.000 40.819 40.800 0.032 0.000 0.688 24 F N 4.815 124.761 119.950 -0.007 0.000 2.206 24 F HA 0.180 4.707 4.527 -0.000 0.000 0.298 24 F C -1.139 174.619 175.800 -0.069 0.000 1.090 24 F CA 0.900 58.886 58.000 -0.023 0.000 1.323 24 F CB -0.546 38.425 39.000 -0.048 0.000 1.028 24 F HN 0.304 nan 8.300 nan 0.000 0.492 25 P HA -0.185 nan 4.420 nan 0.000 0.218 25 P C 1.315 178.493 177.300 -0.204 0.000 1.148 25 P CA 1.728 64.692 63.100 -0.227 0.000 0.822 25 P CB -0.114 31.547 31.700 -0.065 0.000 0.784 26 Q N -1.008 118.715 119.800 -0.128 0.000 2.123 26 Q HA -0.177 4.163 4.340 -0.000 0.000 0.199 26 Q C 2.234 178.163 176.000 -0.118 0.000 0.966 26 Q CA 1.152 56.897 55.803 -0.097 0.000 0.845 26 Q CB -0.297 28.410 28.738 -0.052 0.000 0.907 26 Q HN 0.215 nan 8.270 nan 0.000 0.439 27 Q N -0.133 119.580 119.800 -0.145 0.000 2.167 27 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 27 Q C 1.691 177.650 176.000 -0.069 0.000 0.970 27 Q CA 0.813 56.562 55.803 -0.091 0.000 0.855 27 Q CB 0.060 28.802 28.738 0.007 0.000 0.911 27 Q HN 0.199 nan 8.270 nan 0.000 0.438 28 L N 0.438 121.479 121.223 -0.304 0.000 2.027 28 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 28 L C 2.108 178.916 176.870 -0.104 0.000 1.074 28 L CA 1.850 56.531 54.840 -0.265 0.000 0.745 28 L CB -0.891 40.849 42.059 -0.532 0.000 0.898 28 L HN 0.315 nan 8.230 nan 0.000 0.433 29 E N -0.882 119.243 120.200 -0.125 0.000 2.047 29 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 29 E C 2.183 178.751 176.600 -0.054 0.000 0.987 29 E CA 1.102 57.457 56.400 -0.074 0.000 0.799 29 E CB -0.006 29.649 29.700 -0.074 0.000 0.752 29 E HN 0.439 nan 8.360 nan 0.000 0.449 30 A N 0.658 123.438 122.820 -0.067 0.000 1.940 30 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 30 A C 2.477 180.008 177.584 -0.087 0.000 1.176 30 A CA 1.543 53.533 52.037 -0.077 0.000 0.631 30 A CB -1.228 17.717 19.000 -0.092 0.000 0.814 30 A HN 0.601 nan 8.150 nan 0.000 0.446 31 C N -1.096 118.170 119.300 -0.057 0.000 2.446 31 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 31 C C 2.629 177.641 174.990 0.036 0.000 1.275 31 C CA 1.244 60.243 59.018 -0.031 0.000 1.727 31 C CB -1.433 26.387 27.740 0.134 0.000 2.010 31 C HN 0.405 nan 8.230 nan 0.000 0.486 32 V N 0.922 120.860 119.914 0.041 0.000 2.332 32 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 32 V C 2.651 178.761 176.094 0.026 0.000 1.055 32 V CA 2.488 64.815 62.300 0.045 0.000 1.038 32 V CB -0.718 31.121 31.823 0.026 0.000 0.651 32 V HN 0.566 nan 8.190 nan 0.000 0.450 33 K N -0.455 119.941 120.400 -0.006 0.000 2.025 33 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 33 K C 2.293 178.882 176.600 -0.020 0.000 1.049 33 K CA 1.616 57.893 56.287 -0.016 0.000 0.933 33 K CB -0.236 32.244 32.500 -0.033 0.000 0.714 33 K HN 0.387 nan 8.250 nan 0.000 0.438 34 Q N 0.536 120.306 119.800 -0.050 0.000 2.096 34 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 34 Q C 1.739 177.758 176.000 0.033 0.000 0.982 34 Q CA 2.116 57.876 55.803 -0.073 0.000 0.850 34 Q CB -0.281 28.311 28.738 -0.244 0.000 0.901 34 Q HN 0.316 nan 8.270 nan 0.000 0.422 35 A N 0.084 122.969 122.820 0.107 0.000 1.929 35 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 35 A C 1.873 179.524 177.584 0.111 0.000 1.176 35 A CA 1.403 53.556 52.037 0.193 0.000 0.628 35 A CB -0.583 18.551 19.000 0.224 0.000 0.816 35 A HN 0.464 nan 8.150 nan 0.000 0.444 36 N N 0.135 118.876 118.700 0.068 0.000 2.188 36 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 36 N C 1.952 177.475 175.510 0.021 0.000 1.018 36 N CA 1.682 54.759 53.050 0.045 0.000 0.858 36 N CB -0.453 38.051 38.487 0.028 0.000 0.989 36 N HN 0.865 nan 8.380 nan 0.000 0.426 37 Q N 0.245 120.047 119.800 0.003 0.000 2.123 37 Q HA 0.089 4.429 4.340 -0.000 0.000 0.199 37 Q C 1.884 177.842 176.000 -0.070 0.000 0.966 37 Q CA 1.424 57.207 55.803 -0.033 0.000 0.845 37 Q CB -0.152 28.561 28.738 -0.041 0.000 0.907 37 Q HN 0.209 nan 8.270 nan 0.000 0.439 38 A N 1.560 124.362 122.820 -0.031 0.000 1.865 38 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 38 A C 2.158 179.698 177.584 -0.074 0.000 1.191 38 A CA 1.485 53.475 52.037 -0.078 0.000 0.623 38 A CB -0.859 18.214 19.000 0.122 0.000 0.826 38 A HN 0.433 nan 8.150 nan 0.000 0.444 39 L N -0.401 120.874 121.223 0.086 0.000 2.012 39 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 39 L C 2.912 179.827 176.870 0.074 0.000 1.073 39 L CA 1.652 56.581 54.840 0.148 0.000 0.748 39 L CB -0.466 41.661 42.059 0.114 0.000 0.891 39 L HN 0.333 nan 8.230 nan 0.000 0.431 40 S N -0.822 114.883 115.700 0.009 0.000 2.383 40 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 40 S C 2.062 176.624 174.600 -0.063 0.000 1.030 40 S CA 1.112 59.305 58.200 -0.012 0.000 1.002 40 S CB -0.326 62.864 63.200 -0.017 0.000 0.829 40 S HN 0.300 nan 8.310 nan 0.000 0.467 41 R N 0.062 120.454 120.500 -0.180 0.000 2.091 41 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 41 R C 1.691 177.841 176.300 -0.249 0.000 1.136 41 R CA 1.550 57.470 56.100 -0.301 0.000 0.959 41 R CB -0.337 29.629 30.300 -0.557 0.000 0.856 41 R HN 0.476 nan 8.270 nan 0.000 0.437 42 F N -0.580 119.377 119.950 0.010 0.000 2.615 42 F HA 0.036 4.563 4.527 -0.000 0.000 0.297 42 F C 1.997 177.801 175.800 0.007 0.000 1.124 42 F CA 0.173 58.177 58.000 0.007 0.000 1.451 42 F CB 0.162 39.164 39.000 0.003 0.000 1.103 42 F HN -0.008 nan 8.300 nan 0.000 0.569 43 I N -0.626 120.035 120.570 0.151 0.000 3.035 43 I HA -0.068 4.102 4.170 -0.000 0.000 0.271 43 I C 2.559 178.712 176.117 0.061 0.000 1.190 43 I CA 0.524 61.883 61.300 0.098 0.000 1.472 43 I CB -0.349 37.697 38.000 0.077 0.000 1.116 43 I HN 0.056 nan 8.210 nan 0.000 0.443 44 A N 2.400 125.243 122.820 0.037 0.000 1.873 44 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 44 A C 0.038 177.632 177.584 0.015 0.000 1.193 44 A CA 1.908 53.955 52.037 0.016 0.000 0.629 44 A CB -2.078 16.917 19.000 -0.008 0.000 0.826 44 A HN 0.304 nan 8.150 nan 0.000 0.447 45 P HA 0.082 nan 4.420 nan 0.000 0.237 45 P C 0.186 177.489 177.300 0.004 0.000 1.178 45 P CA 0.313 63.421 63.100 0.014 0.000 0.766 45 P CB -0.211 31.507 31.700 0.031 0.000 0.876 46 L N 2.050 123.285 121.223 0.018 0.000 2.461 46 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 46 L C -1.520 175.327 176.870 -0.038 0.000 1.197 46 L CA -1.866 52.981 54.840 0.011 0.000 0.836 46 L CB -0.454 41.635 42.059 0.050 0.000 1.105 46 L HN -0.062 nan 8.230 nan 0.000 0.477 47 P HA 0.118 nan 4.420 nan 0.000 0.275 47 P C -0.368 176.828 177.300 -0.175 0.000 1.266 47 P CA -0.299 62.601 63.100 -0.335 0.000 0.793 47 P CB 0.384 31.666 31.700 -0.697 0.000 1.074 48 F N -3.746 116.206 119.950 0.003 0.000 3.074 48 F HA -0.180 4.347 4.527 -0.000 0.000 0.289 48 F C 0.697 176.495 175.800 -0.003 0.000 0.863 48 F CA 0.500 58.499 58.000 -0.001 0.000 1.121 48 F CB -2.738 36.259 39.000 -0.005 0.000 1.169 48 F HN 0.247 nan 8.300 nan 0.000 0.570 49 Q N 1.598 121.453 119.800 0.092 0.000 2.315 49 Q HA 0.068 4.408 4.340 -0.000 0.000 0.289 49 Q C 1.148 177.191 176.000 0.072 0.000 1.044 49 Q CA 0.647 56.489 55.803 0.065 0.000 0.920 49 Q CB 0.204 28.960 28.738 0.030 0.000 1.214 49 Q HN 0.521 nan 8.270 nan 0.000 0.392 50 N N -0.585 118.152 118.700 0.061 0.000 2.776 50 N HA -0.145 4.595 4.740 -0.000 0.000 0.250 50 N C -0.425 175.124 175.510 0.064 0.000 1.112 50 N CA 1.345 54.430 53.050 0.058 0.000 0.733 50 N CB -1.749 36.770 38.487 0.053 0.000 1.097 50 N HN 0.743 nan 8.380 nan 0.000 0.558 51 T N -3.566 111.030 114.554 0.069 0.000 2.925 51 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 51 T C -1.610 173.088 174.700 -0.003 0.000 1.021 51 T CA -1.778 60.350 62.100 0.048 0.000 1.042 51 T CB 2.905 71.811 68.868 0.065 0.000 1.037 51 T HN -0.342 nan 8.240 nan 0.000 0.481 52 P HA -0.188 nan 4.420 nan 0.000 0.217 52 P C 1.741 178.922 177.300 -0.199 0.000 1.158 52 P CA 0.727 63.797 63.100 -0.049 0.000 0.887 52 P CB -0.158 31.554 31.700 0.021 0.000 0.792 53 V N -0.668 119.164 119.914 -0.137 0.000 2.407 53 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 53 V C 2.123 178.124 176.094 -0.155 0.000 1.055 53 V CA 1.889 64.099 62.300 -0.150 0.000 1.049 53 V CB -0.796 30.962 31.823 -0.108 0.000 0.662 53 V HN -0.090 nan 8.190 nan 0.000 0.455 54 V N -0.179 119.679 119.914 -0.092 0.000 2.591 54 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 54 V C 2.416 178.451 176.094 -0.099 0.000 1.053 54 V CA 1.924 64.197 62.300 -0.046 0.000 1.068 54 V CB -0.598 31.249 31.823 0.040 0.000 0.689 54 V HN 0.608 nan 8.190 nan 0.000 0.462 55 E N 0.125 120.227 120.200 -0.163 0.000 2.160 55 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 55 E C 2.217 178.534 176.600 -0.472 0.000 0.991 55 E CA 1.813 58.086 56.400 -0.211 0.000 0.810 55 E CB -0.162 29.441 29.700 -0.162 0.000 0.742 55 E HN 0.595 nan 8.360 nan 0.000 0.466 56 T N 0.721 114.812 114.554 -0.772 0.000 2.896 56 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 56 T C 1.856 176.442 174.700 -0.190 0.000 1.050 56 T CA 0.769 62.394 62.100 -0.793 0.000 1.140 56 T CB -0.044 68.408 68.868 -0.693 0.000 0.877 56 T HN 0.112 nan 8.240 nan 0.000 0.457 57 M N 0.839 120.364 119.600 -0.125 0.000 2.159 57 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 57 M C 2.538 178.855 176.300 0.029 0.000 1.063 57 M CA 1.586 56.875 55.300 -0.019 0.000 1.110 57 M CB -0.359 32.236 32.600 -0.010 0.000 1.374 57 M HN 0.212 nan 8.290 nan 0.000 0.411 58 Q N -0.979 118.839 119.800 0.031 0.000 2.083 58 Q HA -0.180 4.160 4.340 -0.000 0.000 0.198 58 Q C 1.943 178.017 176.000 0.123 0.000 0.969 58 Q CA 1.513 57.359 55.803 0.071 0.000 0.838 58 Q CB -0.177 28.602 28.738 0.069 0.000 0.900 58 Q HN 0.499 nan 8.270 nan 0.000 0.436 59 Y N 0.284 120.600 120.300 0.027 0.000 2.128 59 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 59 Y C 2.109 178.057 175.900 0.080 0.000 1.154 59 Y CA 1.927 60.088 58.100 0.101 0.000 1.149 59 Y CB -0.488 38.117 38.460 0.243 0.000 0.976 59 Y HN 0.116 nan 8.280 nan 0.000 0.505 60 G N -1.099 107.834 108.800 0.222 0.000 2.421 60 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 60 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 60 G C 1.657 176.577 174.900 0.034 0.000 1.143 60 G CA 0.665 45.837 45.100 0.120 0.000 0.784 60 G HN 0.560 nan 8.290 nan 0.000 0.541 61 A N -0.197 122.649 122.820 0.043 0.000 1.943 61 A HA 0.444 4.764 4.320 -0.000 0.000 0.213 61 A C 2.150 179.755 177.584 0.036 0.000 1.181 61 A CA 0.639 52.699 52.037 0.040 0.000 0.653 61 A CB -0.047 18.984 19.000 0.052 0.000 0.833 61 A HN 0.303 nan 8.150 nan 0.000 0.451 62 L N -1.373 119.864 121.223 0.022 0.000 2.672 62 L HA 0.291 4.631 4.340 -0.000 0.000 0.236 62 L C -0.340 176.522 176.870 -0.014 0.000 1.092 62 L CA -0.119 54.731 54.840 0.018 0.000 0.887 62 L CB 0.543 42.620 42.059 0.030 0.000 1.168 62 L HN 0.159 nan 8.230 nan 0.000 0.502 63 L N 1.414 122.594 121.223 -0.072 0.000 2.315 63 L HA 0.581 4.921 4.340 -0.000 0.000 0.278 63 L C 0.509 177.310 176.870 -0.116 0.000 1.088 63 L CA 0.147 54.911 54.840 -0.126 0.000 0.899 63 L CB -0.075 41.816 42.059 -0.280 0.000 1.277 63 L HN 0.178 nan 8.230 nan 0.000 0.431 64 G N 2.158 110.928 108.800 -0.051 0.000 2.756 64 G HA2 0.440 4.400 3.960 -0.000 0.000 0.678 64 G HA3 0.440 4.400 3.960 -0.000 0.000 0.678 64 G C -0.134 174.775 174.900 0.014 0.000 1.349 64 G CA -0.259 44.828 45.100 -0.022 0.000 0.847 64 G HN 1.503 nan 8.290 nan 0.000 0.548 65 G N -1.065 107.761 108.800 0.043 0.000 2.640 65 G HA2 0.328 4.288 3.960 -0.000 0.000 0.686 65 G HA3 0.328 4.288 3.960 -0.000 0.000 0.686 65 G C 0.253 175.209 174.900 0.093 0.000 1.229 65 G CA 0.482 45.635 45.100 0.089 0.000 0.796 65 G HN 1.164 nan 8.290 nan 0.000 0.654 66 K N 0.409 120.882 120.400 0.122 0.000 2.305 66 K HA 0.102 4.422 4.320 -0.000 0.000 0.199 66 K C 1.234 177.897 176.600 0.104 0.000 1.047 66 K CA 0.429 56.788 56.287 0.120 0.000 0.976 66 K CB -0.021 32.592 32.500 0.188 0.000 0.765 66 K HN 0.521 nan 8.250 nan 0.000 0.474 67 R N 0.603 121.165 120.500 0.103 0.000 3.336 67 R HA -0.185 4.155 4.340 -0.000 0.000 0.260 67 R C 0.550 176.918 176.300 0.113 0.000 1.032 67 R CA 0.363 56.522 56.100 0.098 0.000 0.693 67 R CB -2.600 27.774 30.300 0.125 0.000 1.134 67 R HN 0.313 nan 8.270 nan 0.000 0.433 68 L N -0.666 120.587 121.223 0.050 0.000 2.240 68 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 68 L C 2.486 179.380 176.870 0.040 0.000 1.106 68 L CA 1.295 56.171 54.840 0.061 0.000 0.793 68 L CB -0.181 41.894 42.059 0.027 0.000 0.927 68 L HN 0.253 nan 8.230 nan 0.000 0.446 69 R N 0.102 120.547 120.500 -0.093 0.000 2.057 69 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 69 R C -0.289 175.991 176.300 -0.033 0.000 1.136 69 R CA 1.082 57.115 56.100 -0.111 0.000 0.952 69 R CB -1.457 28.706 30.300 -0.228 0.000 0.848 69 R HN 0.226 nan 8.270 nan 0.000 0.430 70 P HA -0.221 nan 4.420 nan 0.000 0.216 70 P C 0.976 178.311 177.300 0.060 0.000 1.154 70 P CA 1.261 64.328 63.100 -0.055 0.000 0.865 70 P CB -0.083 31.673 31.700 0.093 0.000 0.789 71 F N -0.286 119.719 119.950 0.092 0.000 2.161 71 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 71 F C 2.038 177.901 175.800 0.105 0.000 1.089 71 F CA 1.478 59.570 58.000 0.154 0.000 1.282 71 F CB -0.828 38.239 39.000 0.111 0.000 1.010 71 F HN -0.216 nan 8.300 nan 0.000 0.485 72 L N -1.274 120.130 121.223 0.302 0.000 2.109 72 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 72 L C 2.306 179.207 176.870 0.052 0.000 1.086 72 L CA 0.645 55.613 54.840 0.213 0.000 0.760 72 L CB -0.656 41.488 42.059 0.142 0.000 0.910 72 L HN -0.033 nan 8.230 nan 0.000 0.437 73 V N -1.075 118.794 119.914 -0.074 0.000 2.270 73 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 73 V C 2.253 178.208 176.094 -0.232 0.000 1.043 73 V CA 1.809 63.995 62.300 -0.190 0.000 1.014 73 V CB -0.642 30.977 31.823 -0.342 0.000 0.645 73 V HN 0.276 nan 8.190 nan 0.000 0.447 74 Y N 0.698 120.865 120.300 -0.222 0.000 2.181 74 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 74 Y C 2.525 178.097 175.900 -0.546 0.000 1.146 74 Y CA 1.218 59.029 58.100 -0.481 0.000 1.164 74 Y CB -1.099 37.073 38.460 -0.481 0.000 0.982 74 Y HN 0.191 nan 8.280 nan 0.000 0.515 75 A N -0.752 121.973 122.820 -0.159 0.000 1.930 75 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 75 A C 2.260 179.838 177.584 -0.010 0.000 1.175 75 A CA 2.038 54.031 52.037 -0.074 0.000 0.627 75 A CB -1.083 17.914 19.000 -0.004 0.000 0.815 75 A HN 0.417 nan 8.150 nan 0.000 0.443 76 T N -0.255 114.306 114.554 0.013 0.000 2.701 76 T HA -0.003 4.347 4.350 -0.000 0.000 0.263 76 T C 2.048 176.841 174.700 0.156 0.000 1.040 76 T CA 1.361 63.510 62.100 0.081 0.000 1.147 76 T CB -0.746 68.194 68.868 0.120 0.000 0.865 76 T HN 0.538 nan 8.240 nan 0.000 0.426 77 G N 0.692 109.547 108.800 0.092 0.000 2.440 77 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 77 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 77 G C 1.233 176.237 174.900 0.174 0.000 1.154 77 G CA 0.889 46.075 45.100 0.144 0.000 0.767 77 G HN 0.624 nan 8.290 nan 0.000 0.552 78 H N -0.378 118.730 119.070 0.063 0.000 2.422 78 H HA 0.017 4.573 4.556 -0.000 0.000 0.298 78 H C 2.770 178.047 175.328 -0.085 0.000 1.098 78 H CA 0.984 57.031 56.048 -0.002 0.000 1.315 78 H CB -0.057 29.683 29.762 -0.036 0.000 1.382 78 H HN 0.282 nan 8.280 nan 0.000 0.523 79 M N -0.095 119.450 119.600 -0.091 0.000 2.144 79 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 79 M C 0.834 176.806 176.300 -0.547 0.000 1.067 79 M CA 1.622 56.666 55.300 -0.425 0.000 1.095 79 M CB -0.091 32.047 32.600 -0.771 0.000 1.365 79 M HN 0.242 nan 8.290 nan 0.000 0.406 80 F N -0.627 119.344 119.950 0.035 0.000 2.693 80 F HA 0.350 4.877 4.527 -0.000 0.000 0.303 80 F C 1.503 177.323 175.800 0.033 0.000 1.097 80 F CA 0.281 58.296 58.000 0.025 0.000 1.330 80 F CB -0.215 38.794 39.000 0.016 0.000 1.067 80 F HN 0.311 nan 8.300 nan 0.000 0.565 81 G N 1.191 110.077 108.800 0.143 0.000 2.147 81 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 81 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 81 G C 0.042 175.023 174.900 0.135 0.000 1.005 81 G CA 0.044 45.210 45.100 0.110 0.000 0.713 81 G HN 0.457 nan 8.290 nan 0.000 0.515 82 V N -1.622 118.401 119.914 0.181 0.000 2.607 82 V HA 0.828 4.948 4.120 -0.000 0.000 0.289 82 V C 1.001 177.204 176.094 0.182 0.000 1.053 82 V CA -0.154 62.235 62.300 0.149 0.000 0.996 82 V CB 1.621 33.517 31.823 0.123 0.000 0.995 82 V HN 1.053 nan 8.190 nan 0.000 0.476 83 S N 3.127 118.907 115.700 0.133 0.000 2.537 83 S HA 0.084 4.554 4.470 -0.000 0.000 0.286 83 S C 1.440 176.146 174.600 0.176 0.000 1.299 83 S CA 0.434 58.715 58.200 0.134 0.000 1.067 83 S CB 0.531 63.781 63.200 0.084 0.000 0.864 83 S HN 1.023 nan 8.310 nan 0.000 0.494 84 T N 4.665 119.360 114.554 0.235 0.000 2.685 84 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 84 T C 1.745 176.564 174.700 0.198 0.000 1.034 84 T CA 2.153 64.405 62.100 0.255 0.000 1.149 84 T CB -0.663 68.309 68.868 0.173 0.000 0.860 84 T HN 0.840 nan 8.240 nan 0.000 0.449 85 N N 0.415 119.189 118.700 0.124 0.000 2.166 85 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 85 N C 1.751 177.332 175.510 0.119 0.000 1.019 85 N CA 1.684 54.794 53.050 0.101 0.000 0.856 85 N CB -0.355 38.167 38.487 0.059 0.000 0.993 85 N HN 0.229 nan 8.380 nan 0.000 0.426 86 T N 0.316 114.935 114.554 0.108 0.000 2.821 86 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 86 T C 1.654 176.406 174.700 0.086 0.000 1.046 86 T CA 0.932 63.087 62.100 0.091 0.000 1.139 86 T CB -0.191 68.719 68.868 0.070 0.000 0.871 86 T HN 0.199 nan 8.240 nan 0.000 0.454 87 L N 0.778 122.062 121.223 0.102 0.000 2.376 87 L HA -0.022 4.318 4.340 -0.000 0.000 0.219 87 L C 2.227 179.087 176.870 -0.016 0.000 1.133 87 L CA 0.549 55.400 54.840 0.017 0.000 0.816 87 L CB -0.467 41.605 42.059 0.021 0.000 0.933 87 L HN 0.114 nan 8.230 nan 0.000 0.449 88 D N 0.702 121.216 120.400 0.190 0.000 2.158 88 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 88 D C 2.172 178.612 176.300 0.233 0.000 0.995 88 D CA 1.520 55.662 54.000 0.238 0.000 0.846 88 D CB 0.063 41.011 40.800 0.246 0.000 0.941 88 D HN 0.354 nan 8.370 nan 0.000 0.456 89 A N 1.597 124.528 122.820 0.186 0.000 1.834 89 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 89 A C -0.221 177.307 177.584 -0.092 0.000 1.203 89 A CA 1.980 54.041 52.037 0.041 0.000 0.621 89 A CB -1.654 17.344 19.000 -0.005 0.000 0.841 89 A HN 0.219 nan 8.150 nan 0.000 0.446 90 P HA -0.085 nan 4.420 nan 0.000 0.220 90 P C 1.510 178.704 177.300 -0.178 0.000 1.148 90 P CA 1.834 64.848 63.100 -0.144 0.000 0.803 90 P CB -0.165 31.459 31.700 -0.128 0.000 0.782 91 A N 0.913 123.588 122.820 -0.240 0.000 1.877 91 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 91 A C 2.505 180.021 177.584 -0.113 0.000 1.186 91 A CA 2.225 54.075 52.037 -0.310 0.000 0.620 91 A CB -1.556 17.043 19.000 -0.668 0.000 0.822 91 A HN 0.226 nan 8.150 nan 0.000 0.443 92 A N -0.400 122.415 122.820 -0.007 0.000 1.969 92 A HA 0.243 4.563 4.320 -0.000 0.000 0.218 92 A C 2.443 180.007 177.584 -0.033 0.000 1.169 92 A CA 1.854 53.933 52.037 0.070 0.000 0.635 92 A CB -0.839 18.337 19.000 0.293 0.000 0.810 92 A HN 0.966 nan 8.150 nan 0.000 0.445 93 A N 0.094 122.840 122.820 -0.122 0.000 1.873 93 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 93 A C 2.299 179.792 177.584 -0.151 0.000 1.186 93 A CA 2.097 54.020 52.037 -0.189 0.000 0.616 93 A CB -1.257 17.595 19.000 -0.246 0.000 0.823 93 A HN 1.063 nan 8.150 nan 0.000 0.442 94 V N -1.807 118.033 119.914 -0.122 0.000 2.490 94 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 94 V C 2.161 178.241 176.094 -0.024 0.000 1.061 94 V CA 2.567 64.815 62.300 -0.087 0.000 1.064 94 V CB -0.941 30.823 31.823 -0.098 0.000 0.670 94 V HN 0.501 nan 8.190 nan 0.000 0.461 95 E N 0.065 120.261 120.200 -0.007 0.000 2.152 95 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 95 E C 1.966 178.617 176.600 0.086 0.000 0.983 95 E CA 1.711 58.153 56.400 0.071 0.000 0.818 95 E CB -0.721 29.021 29.700 0.070 0.000 0.758 95 E HN 0.693 nan 8.360 nan 0.000 0.467 96 C N 0.361 119.679 119.300 0.030 0.000 2.429 96 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 96 C C 2.392 177.428 174.990 0.075 0.000 1.262 96 C CA 0.351 59.385 59.018 0.027 0.000 1.733 96 C CB -0.832 26.885 27.740 -0.037 0.000 2.010 96 C HN 0.462 nan 8.230 nan 0.000 0.483 97 I N 0.567 121.174 120.570 0.062 0.000 2.179 97 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 97 I C 2.365 178.551 176.117 0.116 0.000 1.088 97 I CA 1.961 63.369 61.300 0.181 0.000 1.357 97 I CB -1.755 36.291 38.000 0.076 0.000 1.051 97 I HN 0.464 nan 8.210 nan 0.000 0.409 98 H N 1.545 120.596 119.070 -0.031 0.000 2.319 98 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 98 H C 2.155 177.434 175.328 -0.082 0.000 1.092 98 H CA 2.243 58.246 56.048 -0.075 0.000 1.302 98 H CB -0.051 29.677 29.762 -0.057 0.000 1.373 98 H HN 0.249 nan 8.280 nan 0.000 0.497 99 A N 0.185 122.919 122.820 -0.142 0.000 1.877 99 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 99 A C 2.400 179.901 177.584 -0.138 0.000 1.186 99 A CA 1.648 53.581 52.037 -0.173 0.000 0.620 99 A CB -1.470 17.515 19.000 -0.025 0.000 0.822 99 A HN 0.764 nan 8.150 nan 0.000 0.443 100 Y N 2.036 122.250 120.300 -0.143 0.000 2.165 100 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 100 Y C 2.590 178.348 175.900 -0.237 0.000 1.155 100 Y CA 1.948 59.924 58.100 -0.207 0.000 1.164 100 Y CB -1.020 37.328 38.460 -0.187 0.000 0.978 100 Y HN 0.372 nan 8.280 nan 0.000 0.513 101 S N 0.651 115.787 115.700 -0.940 0.000 2.382 101 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 101 S C 1.959 176.329 174.600 -0.383 0.000 1.027 101 S CA 1.548 59.247 58.200 -0.835 0.000 0.991 101 S CB -1.076 61.800 63.200 -0.540 0.000 0.823 101 S HN 0.585 nan 8.310 nan 0.000 0.469 102 L N 0.589 121.617 121.223 -0.325 0.000 2.072 102 L HA 0.036 4.376 4.340 -0.000 0.000 0.205 102 L C 2.692 179.527 176.870 -0.058 0.000 1.079 102 L CA 1.193 55.924 54.840 -0.182 0.000 0.752 102 L CB -0.678 41.246 42.059 -0.225 0.000 0.906 102 L HN 0.304 nan 8.230 nan 0.000 0.436 103 I N -0.437 120.103 120.570 -0.050 0.000 2.118 103 I HA -0.375 3.795 4.170 -0.000 0.000 0.241 103 I C 2.504 178.734 176.117 0.189 0.000 1.070 103 I CA 1.734 63.081 61.300 0.079 0.000 1.327 103 I CB -0.540 37.497 38.000 0.063 0.000 1.034 103 I HN 0.328 nan 8.210 nan 0.000 0.405 104 H N -0.566 118.530 119.070 0.044 0.000 2.389 104 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 104 H C 1.822 177.156 175.328 0.009 0.000 1.081 104 H CA 1.278 57.352 56.048 0.044 0.000 1.345 104 H CB -0.015 29.790 29.762 0.072 0.000 1.393 104 H HN 0.373 nan 8.280 nan 0.000 0.520 105 D N 0.256 120.718 120.400 0.103 0.000 2.218 105 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 105 D C 1.277 177.616 176.300 0.065 0.000 0.976 105 D CA 1.000 55.030 54.000 0.051 0.000 0.853 105 D CB 0.052 40.854 40.800 0.003 0.000 0.939 105 D HN 0.232 nan 8.370 nan 0.000 0.481 106 D N -0.447 120.017 120.400 0.108 0.000 2.349 106 D HA 0.065 4.705 4.640 -0.000 0.000 0.215 106 D C 0.473 176.856 176.300 0.137 0.000 1.016 106 D CA 0.006 54.102 54.000 0.160 0.000 0.870 106 D CB 0.142 41.078 40.800 0.227 0.000 0.917 106 D HN 0.324 nan 8.370 nan 0.000 0.524 107 L N 1.135 122.364 121.223 0.009 0.000 2.483 107 L HA 0.025 4.365 4.340 -0.000 0.000 0.275 107 L C -1.005 175.702 176.870 -0.272 0.000 1.220 107 L CA -1.195 53.486 54.840 -0.266 0.000 0.833 107 L CB 0.212 42.187 42.059 -0.141 0.000 1.102 107 L HN -0.197 nan 8.230 nan 0.000 0.490 108 P HA -0.226 nan 4.420 nan 0.000 0.216 108 P C 1.152 178.393 177.300 -0.098 0.000 1.153 108 P CA 1.720 64.709 63.100 -0.185 0.000 0.858 108 P CB 0.146 31.745 31.700 -0.169 0.000 0.789 109 A N -2.101 120.661 122.820 -0.097 0.000 2.067 109 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 109 A C 1.865 179.424 177.584 -0.042 0.000 1.158 109 A CA 1.368 53.369 52.037 -0.060 0.000 0.661 109 A CB -0.919 18.045 19.000 -0.061 0.000 0.801 109 A HN 0.059 nan 8.150 nan 0.000 0.452 110 M N -0.927 118.647 119.600 -0.043 0.000 1.849 110 M HA 0.115 4.595 4.480 -0.000 0.000 0.165 110 M C 0.804 177.101 176.300 -0.004 0.000 1.445 110 M CA 0.796 56.086 55.300 -0.016 0.000 1.213 110 M CB -1.332 31.267 32.600 -0.002 0.000 0.818 110 M HN 0.126 nan 8.290 nan 0.000 0.502 111 D N -0.201 120.206 120.400 0.011 0.000 2.354 111 D HA 0.010 4.650 4.640 -0.000 0.000 0.209 111 D C -0.223 176.097 176.300 0.033 0.000 1.015 111 D CA 0.476 54.490 54.000 0.024 0.000 0.867 111 D CB -0.027 40.795 40.800 0.035 0.000 0.933 111 D HN 0.378 nan 8.370 nan 0.000 0.520 112 D N 1.489 121.908 120.400 0.031 0.000 2.705 112 D HA -0.152 4.488 4.640 -0.000 0.000 0.240 112 D C -1.056 175.313 176.300 0.116 0.000 1.137 112 D CA 0.550 54.582 54.000 0.054 0.000 0.677 112 D CB -0.782 40.034 40.800 0.025 0.000 1.049 112 D HN 0.149 nan 8.370 nan 0.000 0.427 113 D N 0.147 120.648 120.400 0.168 0.000 2.163 113 D HA 0.190 4.830 4.640 -0.000 0.000 0.248 113 D C 1.137 177.528 176.300 0.151 0.000 1.035 113 D CA -0.340 53.740 54.000 0.134 0.000 0.872 113 D CB 1.206 42.063 40.800 0.095 0.000 1.183 113 D HN 0.261 nan 8.370 nan 0.000 0.445 114 D N 1.307 121.745 120.400 0.062 0.000 2.398 114 D HA 0.074 4.714 4.640 -0.000 0.000 0.210 114 D C 0.249 176.538 176.300 -0.018 0.000 1.094 114 D CA -0.049 53.941 54.000 -0.018 0.000 0.839 114 D CB 0.559 41.351 40.800 -0.014 0.000 0.963 114 D HN 0.130 nan 8.370 nan 0.000 0.506 115 L N 0.380 121.611 121.223 0.013 0.000 2.385 115 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 115 L C -1.102 175.783 176.870 0.026 0.000 0.990 115 L CA -0.740 54.109 54.840 0.016 0.000 0.821 115 L CB 2.252 44.320 42.059 0.014 0.000 1.279 115 L HN -0.079 nan 8.230 nan 0.000 0.412 116 R N 3.694 124.210 120.500 0.026 0.000 2.536 116 R HA 0.355 4.694 4.340 -0.000 0.000 0.269 116 R C -0.614 175.686 176.300 0.001 0.000 1.113 116 R CA -0.589 55.524 56.100 0.021 0.000 0.948 116 R CB 1.392 31.710 30.300 0.031 0.000 1.237 116 R HN 0.695 nan 8.270 nan 0.000 0.441 117 R N 2.248 122.748 120.500 -0.000 0.000 3.525 117 R HA -0.223 4.117 4.340 -0.000 0.000 0.276 117 R C 0.686 176.974 176.300 -0.021 0.000 1.116 117 R CA 1.071 57.164 56.100 -0.013 0.000 0.745 117 R CB -1.723 28.554 30.300 -0.037 0.000 1.185 117 R HN 1.162 nan 8.270 nan 0.000 0.454 118 G N -1.137 107.659 108.800 -0.006 0.000 2.162 118 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.260 118 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.260 118 G C 0.096 174.996 174.900 0.000 0.000 0.976 118 G CA 0.582 45.681 45.100 -0.003 0.000 0.655 118 G HN 0.291 nan 8.290 nan 0.000 0.533 119 L N -0.496 120.728 121.223 0.002 0.000 2.350 119 L HA 0.564 4.904 4.340 -0.000 0.000 0.260 119 L C -2.356 174.554 176.870 0.067 0.000 1.015 119 L CA -2.813 52.049 54.840 0.036 0.000 0.821 119 L CB 2.107 44.173 42.059 0.012 0.000 1.370 119 L HN -0.231 nan 8.230 nan 0.000 0.416 120 P HA 0.011 nan 4.420 nan 0.000 0.264 120 P C -0.358 177.006 177.300 0.107 0.000 1.183 120 P CA -0.114 63.011 63.100 0.040 0.000 0.763 120 P CB 0.278 31.966 31.700 -0.019 0.000 0.807 121 T N 0.081 114.635 114.554 0.001 0.000 2.680 121 T HA -0.006 4.344 4.350 -0.000 0.000 0.314 121 T C 1.325 176.063 174.700 0.063 0.000 1.045 121 T CA -0.392 61.732 62.100 0.040 0.000 1.025 121 T CB -0.271 68.565 68.868 -0.054 0.000 1.000 121 T HN 0.378 nan 8.240 nan 0.000 0.535 122 C N 1.332 120.749 119.300 0.195 0.000 2.429 122 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 122 C C 2.658 177.767 174.990 0.199 0.000 1.262 122 C CA 1.377 60.567 59.018 0.286 0.000 1.733 122 C CB -1.927 26.002 27.740 0.314 0.000 2.010 122 C HN 1.178 nan 8.230 nan 0.000 0.483 123 H N -0.405 118.754 119.070 0.148 0.000 2.457 123 H HA 0.001 4.557 4.556 -0.000 0.000 0.294 123 H C 1.652 177.009 175.328 0.049 0.000 1.064 123 H CA 1.731 57.842 56.048 0.104 0.000 1.330 123 H CB -0.582 29.232 29.762 0.087 0.000 1.395 123 H HN 0.234 nan 8.280 nan 0.000 0.541 124 V N 0.805 120.437 119.914 -0.470 0.000 2.323 124 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 124 V C 2.558 178.514 176.094 -0.231 0.000 1.041 124 V CA 1.850 63.966 62.300 -0.305 0.000 1.025 124 V CB -0.373 31.250 31.823 -0.334 0.000 0.656 124 V HN 0.362 nan 8.190 nan 0.000 0.451 125 K N -0.851 119.345 120.400 -0.339 0.000 2.103 125 K HA -0.015 4.304 4.320 -0.000 0.000 0.204 125 K C 1.594 177.754 176.600 -0.734 0.000 1.052 125 K CA 1.413 57.313 56.287 -0.644 0.000 0.945 125 K CB -0.004 31.835 32.500 -1.103 0.000 0.722 125 K HN 0.490 nan 8.250 nan 0.000 0.443 126 F N -0.129 119.735 119.950 -0.142 0.000 2.682 126 F HA 0.268 4.795 4.527 -0.000 0.000 0.308 126 F C 0.796 176.579 175.800 -0.029 0.000 1.093 126 F CA 0.158 58.102 58.000 -0.092 0.000 1.244 126 F CB 0.765 39.703 39.000 -0.102 0.000 1.052 126 F HN 0.053 nan 8.300 nan 0.000 0.573 127 G N 0.798 109.668 108.800 0.116 0.000 2.758 127 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 127 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 127 G C 0.508 175.506 174.900 0.163 0.000 1.389 127 G CA -0.256 44.916 45.100 0.119 0.000 0.845 127 G HN 0.263 nan 8.290 nan 0.000 0.572 128 E N 0.198 120.478 120.200 0.134 0.000 2.072 128 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 128 E C 2.983 179.633 176.600 0.084 0.000 0.985 128 E CA 1.414 57.880 56.400 0.110 0.000 0.801 128 E CB -0.146 29.576 29.700 0.036 0.000 0.750 128 E HN 0.807 nan 8.360 nan 0.000 0.452 129 A N 1.758 124.615 122.820 0.062 0.000 1.877 129 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 129 A C 1.897 179.513 177.584 0.053 0.000 1.186 129 A CA 1.447 53.509 52.037 0.042 0.000 0.620 129 A CB -0.453 18.562 19.000 0.025 0.000 0.822 129 A HN 0.153 nan 8.150 nan 0.000 0.443 130 N N 0.246 118.987 118.700 0.068 0.000 2.188 130 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 130 N C 1.929 177.482 175.510 0.071 0.000 1.018 130 N CA 1.438 54.518 53.050 0.049 0.000 0.858 130 N CB -0.521 38.000 38.487 0.057 0.000 0.989 130 N HN 0.467 nan 8.380 nan 0.000 0.426 131 A N 1.534 124.437 122.820 0.138 0.000 1.858 131 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 131 A C 2.354 180.074 177.584 0.226 0.000 1.190 131 A CA 0.935 53.083 52.037 0.186 0.000 0.617 131 A CB -0.778 18.379 19.000 0.260 0.000 0.827 131 A HN 0.190 nan 8.150 nan 0.000 0.443 132 I N -0.333 120.361 120.570 0.206 0.000 2.113 132 I HA -0.328 3.841 4.170 -0.000 0.000 0.242 132 I C 2.474 178.752 176.117 0.268 0.000 1.064 132 I CA 1.633 63.076 61.300 0.237 0.000 1.320 132 I CB -0.386 37.647 38.000 0.054 0.000 1.028 132 I HN 0.311 nan 8.210 nan 0.000 0.406 133 L N 0.150 121.448 121.223 0.125 0.000 2.093 133 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 133 L C 2.770 179.672 176.870 0.053 0.000 1.085 133 L CA 1.184 56.066 54.840 0.070 0.000 0.755 133 L CB -0.655 41.413 42.059 0.015 0.000 0.904 133 L HN 0.257 nan 8.230 nan 0.000 0.435 134 A N 0.127 122.975 122.820 0.047 0.000 1.969 134 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 134 A C 2.363 179.957 177.584 0.017 0.000 1.169 134 A CA 1.598 53.642 52.037 0.011 0.000 0.635 134 A CB -0.999 17.991 19.000 -0.017 0.000 0.810 134 A HN 0.442 nan 8.150 nan 0.000 0.445 135 G N -0.391 108.431 108.800 0.038 0.000 2.403 135 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 135 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 135 G C 1.099 175.906 174.900 -0.154 0.000 1.154 135 G CA 1.058 46.105 45.100 -0.089 0.000 0.784 135 G HN 0.428 nan 8.290 nan 0.000 0.538 136 D N 1.227 121.611 120.400 -0.026 0.000 2.097 136 D HA -0.036 4.603 4.640 -0.000 0.000 0.195 136 D C 2.817 179.054 176.300 -0.105 0.000 0.989 136 D CA 1.310 55.266 54.000 -0.074 0.000 0.827 136 D CB -0.475 40.345 40.800 0.033 0.000 0.966 136 D HN 0.282 nan 8.370 nan 0.000 0.456 137 A N 0.421 123.215 122.820 -0.044 0.000 1.933 137 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 137 A C 2.367 179.931 177.584 -0.033 0.000 1.175 137 A CA 0.813 52.836 52.037 -0.024 0.000 0.628 137 A CB -0.701 18.299 19.000 -0.001 0.000 0.814 137 A HN 0.198 nan 8.150 nan 0.000 0.444 138 L N -1.101 120.095 121.223 -0.044 0.000 2.056 138 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 138 L C 2.904 179.731 176.870 -0.071 0.000 1.078 138 L CA 1.415 56.240 54.840 -0.024 0.000 0.749 138 L CB -0.430 41.648 42.059 0.031 0.000 0.901 138 L HN 0.513 nan 8.230 nan 0.000 0.433 139 Q N -0.426 119.251 119.800 -0.205 0.000 2.014 139 Q HA -0.241 4.099 4.340 -0.000 0.000 0.207 139 Q C 2.106 178.076 176.000 -0.051 0.000 0.993 139 Q CA 2.613 58.259 55.803 -0.262 0.000 0.850 139 Q CB -0.151 28.238 28.738 -0.583 0.000 0.916 139 Q HN 0.483 nan 8.270 nan 0.000 0.417 140 T N 1.669 116.218 114.554 -0.007 0.000 2.720 140 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 140 T C 1.746 176.485 174.700 0.066 0.000 1.037 140 T CA 1.126 63.282 62.100 0.093 0.000 1.144 140 T CB -0.318 68.572 68.868 0.037 0.000 0.864 140 T HN 0.160 nan 8.240 nan 0.000 0.444 141 L N 1.555 122.775 121.223 -0.005 0.000 2.079 141 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 141 L C 2.615 179.416 176.870 -0.115 0.000 1.081 141 L CA 1.707 56.526 54.840 -0.034 0.000 0.752 141 L CB -1.092 40.956 42.059 -0.018 0.000 0.896 141 L HN 0.245 nan 8.230 nan 0.000 0.433 142 A N -0.927 121.776 122.820 -0.195 0.000 1.917 142 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 142 A C 2.121 179.434 177.584 -0.451 0.000 1.182 142 A CA 2.274 54.082 52.037 -0.382 0.000 0.633 142 A CB -1.106 17.558 19.000 -0.561 0.000 0.819 142 A HN 0.511 nan 8.150 nan 0.000 0.448 143 F N -0.385 119.516 119.950 -0.081 0.000 2.416 143 F HA -0.025 4.502 4.527 -0.000 0.000 0.296 143 F C 2.733 178.481 175.800 -0.087 0.000 1.099 143 F CA 0.902 58.855 58.000 -0.077 0.000 1.427 143 F CB -0.101 38.864 39.000 -0.059 0.000 1.079 143 F HN 0.106 nan 8.300 nan 0.000 0.536 144 S N 0.733 116.463 115.700 0.050 0.000 2.356 144 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 144 S C 2.090 176.628 174.600 -0.103 0.000 1.032 144 S CA 1.183 59.376 58.200 -0.012 0.000 1.005 144 S CB -0.392 62.799 63.200 -0.016 0.000 0.867 144 S HN 0.257 nan 8.310 nan 0.000 0.449 145 I N 1.285 121.720 120.570 -0.224 0.000 2.179 145 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 145 I C 2.048 177.976 176.117 -0.316 0.000 1.088 145 I CA 1.169 62.194 61.300 -0.457 0.000 1.357 145 I CB -0.317 37.280 38.000 -0.672 0.000 1.051 145 I HN 0.239 nan 8.210 nan 0.000 0.409 146 L N 0.224 121.325 121.223 -0.203 0.000 2.201 146 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 146 L C 2.639 179.478 176.870 -0.052 0.000 1.105 146 L CA 1.570 56.340 54.840 -0.116 0.000 0.775 146 L CB -0.456 41.566 42.059 -0.062 0.000 0.913 146 L HN 0.392 nan 8.230 nan 0.000 0.440 147 S N -2.374 113.310 115.700 -0.027 0.000 2.470 147 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 147 S C 1.247 175.837 174.600 -0.016 0.000 1.024 147 S CA 0.326 58.523 58.200 -0.005 0.000 0.931 147 S CB 0.073 63.285 63.200 0.019 0.000 0.791 147 S HN 0.316 nan 8.310 nan 0.000 0.513 148 D N 1.700 122.080 120.400 -0.035 0.000 2.423 148 D HA 0.437 5.077 4.640 -0.000 0.000 0.208 148 D C 0.729 177.030 176.300 0.001 0.000 1.068 148 D CA 0.342 54.334 54.000 -0.013 0.000 0.860 148 D CB 0.411 41.208 40.800 -0.006 0.000 0.992 148 D HN 0.507 nan 8.370 nan 0.000 0.504 149 A N 0.739 123.538 122.820 -0.034 0.000 2.351 149 A HA 0.204 4.524 4.320 -0.000 0.000 0.257 149 A C 0.017 177.641 177.584 0.066 0.000 1.087 149 A CA -0.298 51.761 52.037 0.037 0.000 0.798 149 A CB 0.496 19.455 19.000 -0.068 0.000 1.033 149 A HN -0.159 nan 8.150 nan 0.000 0.488 150 D N 0.983 121.453 120.400 0.118 0.000 2.358 150 D HA 0.342 4.982 4.640 -0.000 0.000 0.258 150 D C -0.441 175.906 176.300 0.080 0.000 1.223 150 D CA 0.830 54.881 54.000 0.085 0.000 0.886 150 D CB 0.033 40.885 40.800 0.086 0.000 1.120 150 D HN 0.347 nan 8.370 nan 0.000 0.482 151 M N 5.537 125.167 119.600 0.050 0.000 2.067 151 M HA 0.179 4.658 4.480 -0.000 0.000 0.214 151 M C -1.803 174.516 176.300 0.032 0.000 0.891 151 M CA -1.581 53.744 55.300 0.041 0.000 0.697 151 M CB 2.068 34.683 32.600 0.024 0.000 1.616 151 M HN 0.109 nan 8.290 nan 0.000 0.354 152 P HA -0.266 nan 4.420 nan 0.000 0.222 152 P C 0.788 178.101 177.300 0.021 0.000 1.157 152 P CA 1.757 64.874 63.100 0.028 0.000 0.905 152 P CB 0.062 31.780 31.700 0.030 0.000 0.792 153 E N -1.269 118.944 120.200 0.022 0.000 2.499 153 E HA 0.109 4.459 4.350 -0.000 0.000 0.199 153 E C -0.418 176.187 176.600 0.009 0.000 1.016 153 E CA 0.047 56.457 56.400 0.017 0.000 0.933 153 E CB -0.052 29.661 29.700 0.022 0.000 1.050 153 E HN 0.032 nan 8.360 nan 0.000 0.462 154 V N 2.638 122.557 119.914 0.007 0.000 2.347 154 V HA 0.181 4.300 4.120 -0.000 0.000 0.280 154 V C 0.566 176.659 176.094 -0.002 0.000 1.021 154 V CA -0.676 61.623 62.300 -0.001 0.000 0.847 154 V CB 1.221 33.043 31.823 -0.002 0.000 0.990 154 V HN 0.331 nan 8.190 nan 0.000 0.444 155 S N 2.672 118.368 115.700 -0.006 0.000 2.589 155 S HA 0.090 4.560 4.470 -0.000 0.000 0.265 155 S C 0.785 175.382 174.600 -0.006 0.000 1.342 155 S CA -0.366 57.831 58.200 -0.006 0.000 1.005 155 S CB 0.774 63.969 63.200 -0.008 0.000 0.909 155 S HN 0.675 nan 8.310 nan 0.000 0.555 156 D N 0.834 121.232 120.400 -0.004 0.000 2.117 156 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 156 D C 2.031 178.327 176.300 -0.005 0.000 0.987 156 D CA 1.188 55.185 54.000 -0.004 0.000 0.829 156 D CB -0.301 40.497 40.800 -0.003 0.000 0.961 156 D HN 0.558 nan 8.370 nan 0.000 0.460 157 R N 0.891 121.386 120.500 -0.007 0.000 2.091 157 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 157 R C 1.458 177.751 176.300 -0.011 0.000 1.136 157 R CA 1.406 57.501 56.100 -0.009 0.000 0.959 157 R CB -0.392 29.902 30.300 -0.010 0.000 0.856 157 R HN 0.071 nan 8.270 nan 0.000 0.437 158 D N -0.679 119.712 120.400 -0.014 0.000 2.117 158 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 158 D C 1.828 178.119 176.300 -0.015 0.000 0.987 158 D CA 1.065 55.054 54.000 -0.019 0.000 0.829 158 D CB -0.256 40.529 40.800 -0.025 0.000 0.961 158 D HN 0.239 nan 8.370 nan 0.000 0.460 159 R N 0.567 121.061 120.500 -0.010 0.000 2.081 159 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 159 R C 2.332 178.633 176.300 0.002 0.000 1.131 159 R CA 0.952 57.048 56.100 -0.007 0.000 0.960 159 R CB -0.349 29.948 30.300 -0.005 0.000 0.856 159 R HN 0.153 nan 8.270 nan 0.000 0.436 160 I N 0.571 121.142 120.570 0.001 0.000 2.286 160 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 160 I C 2.181 178.304 176.117 0.009 0.000 1.115 160 I CA 1.228 62.532 61.300 0.006 0.000 1.392 160 I CB -0.103 37.896 38.000 -0.001 0.000 1.065 160 I HN 0.178 nan 8.210 nan 0.000 0.418 161 S N 0.299 116.000 115.700 0.002 0.000 2.402 161 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 161 S C 1.991 176.596 174.600 0.008 0.000 1.021 161 S CA 1.220 59.421 58.200 0.001 0.000 0.974 161 S CB -0.142 63.052 63.200 -0.010 0.000 0.800 161 S HN 0.344 nan 8.310 nan 0.000 0.484 162 M N 0.637 120.240 119.600 0.004 0.000 2.099 162 M HA -0.029 4.451 4.480 -0.000 0.000 0.262 162 M C 1.970 178.294 176.300 0.040 0.000 1.067 162 M CA 1.477 56.779 55.300 0.004 0.000 1.124 162 M CB -0.632 31.959 32.600 -0.015 0.000 1.353 162 M HN 0.242 nan 8.290 nan 0.000 0.410 163 I N -0.410 120.200 120.570 0.066 0.000 2.208 163 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 163 I C 2.784 178.998 176.117 0.161 0.000 1.097 163 I CA 1.402 62.798 61.300 0.160 0.000 1.363 163 I CB -0.465 37.616 38.000 0.136 0.000 1.051 163 I HN 0.341 nan 8.210 nan 0.000 0.413 164 S N 0.478 116.223 115.700 0.076 0.000 2.368 164 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 164 S C 2.026 176.666 174.600 0.067 0.000 1.029 164 S CA 1.883 60.114 58.200 0.052 0.000 0.988 164 S CB -0.182 63.031 63.200 0.023 0.000 0.838 164 S HN 0.465 nan 8.310 nan 0.000 0.462 165 E N 0.945 121.180 120.200 0.058 0.000 2.072 165 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 165 E C 1.928 178.571 176.600 0.072 0.000 0.985 165 E CA 1.207 57.637 56.400 0.049 0.000 0.801 165 E CB -0.798 28.916 29.700 0.024 0.000 0.750 165 E HN 0.462 nan 8.360 nan 0.000 0.452 166 L N 0.436 121.714 121.223 0.091 0.000 2.046 166 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 166 L C 2.233 179.229 176.870 0.209 0.000 1.077 166 L CA 2.290 57.186 54.840 0.094 0.000 0.747 166 L CB -1.208 40.858 42.059 0.012 0.000 0.896 166 L HN 0.202 nan 8.230 nan 0.000 0.432 167 A N -0.875 122.142 122.820 0.328 0.000 1.877 167 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 167 A C 2.490 180.170 177.584 0.160 0.000 1.186 167 A CA 2.272 54.492 52.037 0.303 0.000 0.620 167 A CB -1.159 17.899 19.000 0.097 0.000 0.822 167 A HN 0.663 nan 8.150 nan 0.000 0.443 168 S N 0.012 115.777 115.700 0.109 0.000 2.383 168 S HA 0.100 4.570 4.470 -0.000 0.000 0.227 168 S C 2.037 176.692 174.600 0.093 0.000 1.026 168 S CA 1.223 59.472 58.200 0.082 0.000 0.981 168 S CB -0.603 62.633 63.200 0.058 0.000 0.818 168 S HN 0.907 nan 8.310 nan 0.000 0.472 169 A N 1.179 124.052 122.820 0.089 0.000 2.066 169 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 169 A C 2.257 179.901 177.584 0.099 0.000 1.157 169 A CA 1.414 53.497 52.037 0.077 0.000 0.670 169 A CB -0.620 18.409 19.000 0.047 0.000 0.804 169 A HN 0.567 nan 8.150 nan 0.000 0.453 170 S N -0.919 114.861 115.700 0.134 0.000 2.492 170 S HA 0.274 4.744 4.470 -0.000 0.000 0.218 170 S C 1.320 176.030 174.600 0.183 0.000 1.016 170 S CA 0.245 58.546 58.200 0.168 0.000 0.916 170 S CB 0.119 63.453 63.200 0.223 0.000 0.791 170 S HN 0.699 nan 8.310 nan 0.000 0.513 171 G N 1.167 110.060 108.800 0.156 0.000 2.630 171 G HA2 0.429 4.389 3.960 -0.000 0.000 0.223 171 G HA3 0.429 4.389 3.960 -0.000 0.000 0.223 171 G C 0.707 175.673 174.900 0.111 0.000 1.434 171 G CA -0.526 44.654 45.100 0.133 0.000 1.057 171 G HN 0.178 nan 8.290 nan 0.000 0.570 172 I N 0.405 121.024 120.570 0.082 0.000 2.614 172 I HA -0.007 4.163 4.170 -0.000 0.000 0.258 172 I C 2.614 178.768 176.117 0.061 0.000 1.189 172 I CA 1.586 62.922 61.300 0.060 0.000 1.462 172 I CB 0.045 38.067 38.000 0.037 0.000 1.092 172 I HN 0.321 nan 8.210 nan 0.000 0.442 173 A N -0.727 122.146 122.820 0.087 0.000 2.238 173 A HA 0.486 4.806 4.320 -0.000 0.000 0.208 173 A C 1.600 179.319 177.584 0.226 0.000 1.177 173 A CA 0.831 52.946 52.037 0.129 0.000 0.804 173 A CB -0.700 18.361 19.000 0.102 0.000 0.823 173 A HN 0.479 nan 8.150 nan 0.000 0.482 174 G N -1.847 107.067 108.800 0.190 0.000 3.190 174 G HA2 0.289 4.249 3.960 -0.000 0.000 0.191 174 G HA3 0.289 4.249 3.960 -0.000 0.000 0.191 174 G C 1.089 176.096 174.900 0.179 0.000 1.523 174 G CA 0.438 45.654 45.100 0.195 0.000 0.842 174 G HN 0.059 nan 8.290 nan 0.000 0.782 175 M N 0.178 119.856 119.600 0.131 0.000 2.086 175 M HA -0.089 4.391 4.480 -0.000 0.000 0.261 175 M C 2.501 178.862 176.300 0.103 0.000 1.067 175 M CA 1.979 57.343 55.300 0.107 0.000 1.116 175 M CB -0.381 32.266 32.600 0.079 0.000 1.348 175 M HN 0.430 nan 8.290 nan 0.000 0.407 176 C N 0.584 119.954 119.300 0.117 0.000 2.435 176 C HA -0.027 4.433 4.460 -0.000 0.000 0.279 176 C C 2.706 177.742 174.990 0.076 0.000 1.321 176 C CA 1.261 60.344 59.018 0.110 0.000 1.752 176 C CB -1.710 26.113 27.740 0.138 0.000 1.959 176 C HN 0.777 nan 8.230 nan 0.000 0.500 177 G N -0.346 108.495 108.800 0.068 0.000 2.421 177 G HA2 0.073 4.033 3.960 -0.000 0.000 0.217 177 G HA3 0.073 4.033 3.960 -0.000 0.000 0.217 177 G C 1.798 176.694 174.900 -0.007 0.000 1.143 177 G CA 1.041 46.147 45.100 0.010 0.000 0.784 177 G HN 0.614 nan 8.290 nan 0.000 0.541 178 G N -0.170 108.673 108.800 0.072 0.000 2.403 178 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.216 178 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.216 178 G C 1.784 176.734 174.900 0.083 0.000 1.154 178 G CA 0.659 45.827 45.100 0.113 0.000 0.784 178 G HN 0.316 nan 8.290 nan 0.000 0.538 179 Q N 0.497 120.339 119.800 0.070 0.000 2.170 179 Q HA -0.027 4.313 4.340 -0.000 0.000 0.203 179 Q C 2.879 178.903 176.000 0.041 0.000 0.976 179 Q CA 1.393 57.228 55.803 0.055 0.000 0.858 179 Q CB -0.429 28.339 28.738 0.050 0.000 0.907 179 Q HN 0.476 nan 8.270 nan 0.000 0.433 180 A N 0.346 123.185 122.820 0.031 0.000 1.970 180 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 180 A C 2.193 179.780 177.584 0.006 0.000 1.170 180 A CA 0.556 52.602 52.037 0.015 0.000 0.645 180 A CB -0.448 18.557 19.000 0.007 0.000 0.816 180 A HN 0.279 nan 8.150 nan 0.000 0.447 181 L N -0.477 120.749 121.223 0.004 0.000 2.093 181 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 181 L C 2.424 179.307 176.870 0.022 0.000 1.085 181 L CA 1.577 56.418 54.840 0.002 0.000 0.755 181 L CB -0.455 41.601 42.059 -0.005 0.000 0.904 181 L HN 0.488 nan 8.230 nan 0.000 0.435 182 D N 0.316 120.743 120.400 0.045 0.000 2.117 182 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 182 D C 2.237 178.552 176.300 0.025 0.000 0.987 182 D CA 1.050 55.083 54.000 0.054 0.000 0.829 182 D CB 0.261 41.105 40.800 0.073 0.000 0.961 182 D HN 0.144 nan 8.370 nan 0.000 0.460 183 L N 0.945 122.179 121.223 0.017 0.000 2.056 183 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 183 L C 2.054 178.921 176.870 -0.004 0.000 1.078 183 L CA 1.661 56.504 54.840 0.005 0.000 0.749 183 L CB -1.017 41.045 42.059 0.005 0.000 0.901 183 L HN 0.071 nan 8.230 nan 0.000 0.433 184 D N -0.626 119.771 120.400 -0.004 0.000 2.277 184 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 184 D C 1.843 178.134 176.300 -0.016 0.000 0.962 184 D CA 0.948 54.942 54.000 -0.010 0.000 0.865 184 D CB 0.372 41.166 40.800 -0.009 0.000 0.939 184 D HN 0.237 nan 8.370 nan 0.000 0.510 185 A N -0.165 122.645 122.820 -0.017 0.000 2.275 185 A HA 0.112 4.432 4.320 -0.000 0.000 0.212 185 A C 0.790 178.336 177.584 -0.064 0.000 1.201 185 A CA -0.175 51.842 52.037 -0.034 0.000 0.843 185 A CB -0.273 18.712 19.000 -0.025 0.000 0.873 185 A HN 0.167 nan 8.150 nan 0.000 0.492 186 E N -0.331 119.839 120.200 -0.051 0.000 2.493 186 E HA 0.294 4.644 4.350 -0.000 0.000 0.255 186 E C 1.255 177.798 176.600 -0.095 0.000 0.999 186 E CA 0.759 57.117 56.400 -0.071 0.000 0.934 186 E CB 0.049 29.727 29.700 -0.038 0.000 0.940 186 E HN 0.608 nan 8.360 nan 0.000 0.473 187 G N 3.843 112.536 108.800 -0.177 0.000 2.179 187 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 187 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 187 G C 0.801 175.627 174.900 -0.125 0.000 0.977 187 G CA 0.606 45.611 45.100 -0.159 0.000 0.641 187 G HN 0.577 nan 8.290 nan 0.000 0.533 188 K N -0.248 120.066 120.400 -0.142 0.000 2.352 188 K HA 0.225 4.545 4.320 -0.000 0.000 0.194 188 K C 0.702 177.353 176.600 0.085 0.000 1.038 188 K CA 0.259 56.548 56.287 0.004 0.000 1.023 188 K CB 0.322 32.816 32.500 -0.009 0.000 0.840 188 K HN 0.594 nan 8.250 nan 0.000 0.519 189 H N 0.571 119.631 119.070 -0.017 0.000 2.591 189 H HA -0.107 4.449 4.556 -0.000 0.000 0.325 189 H C 0.038 175.341 175.328 -0.041 0.000 1.096 189 H CA 0.221 56.252 56.048 -0.028 0.000 1.108 189 H CB -2.109 27.638 29.762 -0.025 0.000 1.590 189 H HN 0.121 nan 8.280 nan 0.000 0.399 190 V N -1.010 118.908 119.914 0.007 0.000 2.963 190 V HA 0.369 4.489 4.120 -0.000 0.000 0.306 190 V C -1.423 174.648 176.094 -0.039 0.000 1.077 190 V CA -1.530 60.760 62.300 -0.016 0.000 1.124 190 V CB 0.840 32.640 31.823 -0.038 0.000 0.987 190 V HN 0.194 nan 8.190 nan 0.000 0.487 191 P HA 0.224 nan 4.420 nan 0.000 0.277 191 P C 1.086 178.318 177.300 -0.112 0.000 1.276 191 P CA -0.563 62.497 63.100 -0.067 0.000 0.788 191 P CB 0.573 32.247 31.700 -0.044 0.000 1.114 192 L N 0.547 121.693 121.223 -0.129 0.000 1.989 192 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 192 L C 1.789 178.580 176.870 -0.132 0.000 1.071 192 L CA 2.443 57.170 54.840 -0.188 0.000 0.749 192 L CB -0.773 41.198 42.059 -0.147 0.000 0.890 192 L HN 0.447 nan 8.230 nan 0.000 0.431 193 D N 0.030 120.390 120.400 -0.067 0.000 2.123 193 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 193 D C 1.923 178.211 176.300 -0.020 0.000 0.992 193 D CA 1.538 55.522 54.000 -0.027 0.000 0.833 193 D CB -0.478 40.316 40.800 -0.010 0.000 0.954 193 D HN 0.350 nan 8.370 nan 0.000 0.455 194 A N 0.209 123.007 122.820 -0.036 0.000 1.930 194 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 194 A C 2.223 179.780 177.584 -0.045 0.000 1.175 194 A CA 1.357 53.379 52.037 -0.025 0.000 0.627 194 A CB -0.849 18.133 19.000 -0.029 0.000 0.815 194 A HN 0.276 nan 8.150 nan 0.000 0.443 195 L N 0.126 121.278 121.223 -0.117 0.000 2.046 195 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 195 L C 2.246 179.013 176.870 -0.172 0.000 1.077 195 L CA 2.652 57.361 54.840 -0.219 0.000 0.747 195 L CB -0.607 41.222 42.059 -0.383 0.000 0.896 195 L HN 0.592 nan 8.230 nan 0.000 0.432 196 E N -0.608 119.559 120.200 -0.055 0.000 2.085 196 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 196 E C 2.423 179.096 176.600 0.123 0.000 0.994 196 E CA 1.373 57.837 56.400 0.106 0.000 0.801 196 E CB -0.131 29.632 29.700 0.105 0.000 0.743 196 E HN 0.446 nan 8.360 nan 0.000 0.453 197 R N 0.130 120.695 120.500 0.108 0.000 2.081 197 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 197 R C 2.407 178.892 176.300 0.308 0.000 1.131 197 R CA 1.443 57.669 56.100 0.210 0.000 0.960 197 R CB -0.196 30.196 30.300 0.153 0.000 0.856 197 R HN 0.245 nan 8.270 nan 0.000 0.436 198 I N -0.309 120.372 120.570 0.186 0.000 2.127 198 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 198 I C 2.099 178.434 176.117 0.363 0.000 1.075 198 I CA 1.425 62.863 61.300 0.231 0.000 1.334 198 I CB -0.342 37.765 38.000 0.178 0.000 1.040 198 I HN 0.270 nan 8.210 nan 0.000 0.405 199 H N 0.548 119.715 119.070 0.162 0.000 2.389 199 H HA 0.001 4.557 4.556 -0.000 0.000 0.299 199 H C 2.330 177.708 175.328 0.084 0.000 1.081 199 H CA 1.055 57.181 56.048 0.129 0.000 1.345 199 H CB -0.255 29.594 29.762 0.144 0.000 1.393 199 H HN 0.184 nan 8.280 nan 0.000 0.520 200 R N -0.314 120.303 120.500 0.196 0.000 2.096 200 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 200 R C 1.886 178.144 176.300 -0.070 0.000 1.127 200 R CA 1.462 57.572 56.100 0.017 0.000 0.968 200 R CB -0.220 30.037 30.300 -0.072 0.000 0.861 200 R HN 0.512 nan 8.270 nan 0.000 0.440 201 H N 0.204 119.325 119.070 0.086 0.000 2.329 201 H HA -0.042 4.514 4.556 -0.000 0.000 0.306 201 H C 2.122 177.487 175.328 0.062 0.000 1.062 201 H CA 1.726 57.814 56.048 0.067 0.000 1.364 201 H CB 0.091 29.893 29.762 0.066 0.000 1.409 201 H HN 0.145 nan 8.280 nan 0.000 0.519 202 K N -0.339 120.182 120.400 0.202 0.000 2.288 202 K HA 0.017 4.337 4.320 -0.000 0.000 0.201 202 K C 0.929 177.571 176.600 0.070 0.000 1.048 202 K CA 1.839 58.200 56.287 0.124 0.000 0.956 202 K CB 0.372 32.942 32.500 0.117 0.000 0.746 202 K HN 0.107 nan 8.250 nan 0.000 0.461 203 T N -0.741 113.848 114.554 0.057 0.000 3.176 203 T HA 0.149 4.499 4.350 -0.000 0.000 0.259 203 T C 1.710 176.400 174.700 -0.016 0.000 0.978 203 T CA 0.292 62.404 62.100 0.020 0.000 1.050 203 T CB 0.227 69.114 68.868 0.031 0.000 1.136 203 T HN 0.401 nan 8.240 nan 0.000 0.465 204 G N 1.506 110.304 108.800 -0.003 0.000 2.422 204 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.218 204 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.218 204 G C 1.735 176.603 174.900 -0.054 0.000 1.146 204 G CA 1.135 46.212 45.100 -0.039 0.000 0.769 204 G HN 0.551 nan 8.290 nan 0.000 0.547 205 A N 0.276 123.073 122.820 -0.037 0.000 1.902 205 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 205 A C 2.322 179.893 177.584 -0.021 0.000 1.181 205 A CA 1.610 53.631 52.037 -0.026 0.000 0.623 205 A CB -0.372 18.634 19.000 0.010 0.000 0.818 205 A HN 0.434 nan 8.150 nan 0.000 0.443 206 L N -0.612 120.596 121.223 -0.026 0.000 2.217 206 L HA 0.088 4.428 4.340 -0.000 0.000 0.211 206 L C 2.059 178.880 176.870 -0.082 0.000 1.107 206 L CA 1.284 56.101 54.840 -0.038 0.000 0.783 206 L CB -0.306 41.734 42.059 -0.031 0.000 0.919 206 L HN 0.395 nan 8.230 nan 0.000 0.442 207 I N -0.818 119.684 120.570 -0.113 0.000 2.353 207 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 207 I C 2.641 178.714 176.117 -0.073 0.000 1.119 207 I CA 0.958 62.174 61.300 -0.140 0.000 1.417 207 I CB -0.185 37.694 38.000 -0.203 0.000 1.078 207 I HN 0.255 nan 8.210 nan 0.000 0.421 208 R N 1.056 121.524 120.500 -0.053 0.000 2.148 208 R HA -0.127 4.213 4.340 -0.000 0.000 0.227 208 R C 2.248 178.543 176.300 -0.009 0.000 1.103 208 R CA 1.305 57.393 56.100 -0.019 0.000 0.983 208 R CB -0.130 30.158 30.300 -0.020 0.000 0.874 208 R HN 0.335 nan 8.270 nan 0.000 0.451 209 A N 0.735 123.543 122.820 -0.020 0.000 1.930 209 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 209 A C 2.314 179.880 177.584 -0.030 0.000 1.175 209 A CA 1.395 53.421 52.037 -0.017 0.000 0.627 209 A CB -0.628 18.364 19.000 -0.014 0.000 0.815 209 A HN 0.509 nan 8.150 nan 0.000 0.443 210 A N -0.294 122.500 122.820 -0.043 0.000 1.851 210 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 210 A C 2.228 179.801 177.584 -0.017 0.000 1.195 210 A CA 1.994 54.000 52.037 -0.051 0.000 0.622 210 A CB -1.177 17.785 19.000 -0.062 0.000 0.831 210 A HN 0.432 nan 8.150 nan 0.000 0.444 211 V N 0.012 119.942 119.914 0.027 0.000 2.287 211 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 211 V C 2.678 178.801 176.094 0.049 0.000 1.053 211 V CA 2.431 64.777 62.300 0.076 0.000 1.027 211 V CB -0.876 31.034 31.823 0.146 0.000 0.646 211 V HN 0.521 nan 8.190 nan 0.000 0.447 212 R N -0.867 119.648 120.500 0.025 0.000 2.096 212 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 212 R C 2.184 178.474 176.300 -0.016 0.000 1.127 212 R CA 1.143 57.248 56.100 0.007 0.000 0.968 212 R CB -0.406 29.896 30.300 0.004 0.000 0.861 212 R HN 0.308 nan 8.270 nan 0.000 0.440 213 L N -0.175 121.032 121.223 -0.027 0.000 2.046 213 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 213 L C 2.400 179.239 176.870 -0.050 0.000 1.077 213 L CA 1.952 56.764 54.840 -0.047 0.000 0.747 213 L CB -1.328 40.690 42.059 -0.068 0.000 0.896 213 L HN 0.265 nan 8.230 nan 0.000 0.432 214 G N -1.068 107.708 108.800 -0.039 0.000 2.459 214 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.217 214 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.217 214 G C 1.661 176.569 174.900 0.013 0.000 1.183 214 G CA 0.980 46.072 45.100 -0.014 0.000 0.776 214 G HN 0.513 nan 8.290 nan 0.000 0.552 215 A N 0.197 123.015 122.820 -0.002 0.000 1.968 215 A HA 0.227 4.547 4.320 -0.000 0.000 0.217 215 A C 2.371 179.837 177.584 -0.196 0.000 1.169 215 A CA 0.922 52.874 52.037 -0.142 0.000 0.638 215 A CB -0.301 18.629 19.000 -0.116 0.000 0.812 215 A HN 0.348 nan 8.150 nan 0.000 0.446 216 L N 0.636 121.795 121.223 -0.106 0.000 2.362 216 L HA -0.113 4.227 4.340 -0.000 0.000 0.219 216 L C 2.669 179.491 176.870 -0.081 0.000 1.134 216 L CA 1.189 55.974 54.840 -0.091 0.000 0.807 216 L CB -0.258 41.768 42.059 -0.056 0.000 0.927 216 L HN 0.608 nan 8.230 nan 0.000 0.447 217 S N -0.423 115.235 115.700 -0.070 0.000 2.555 217 S HA 0.020 4.490 4.470 -0.000 0.000 0.230 217 S C 1.324 175.896 174.600 -0.047 0.000 0.978 217 S CA 0.515 58.689 58.200 -0.043 0.000 0.934 217 S CB 0.023 63.211 63.200 -0.019 0.000 0.766 217 S HN 0.288 nan 8.310 nan 0.000 0.533 218 A N 0.439 123.192 122.820 -0.112 0.000 2.701 218 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 218 A C 1.269 178.757 177.584 -0.160 0.000 1.197 218 A CA -0.017 51.942 52.037 -0.131 0.000 0.963 218 A CB -0.889 17.963 19.000 -0.247 0.000 1.175 218 A HN 1.183 nan 8.150 nan 0.000 0.531 219 G N 0.771 109.504 108.800 -0.112 0.000 2.627 219 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.312 219 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.312 219 G C 0.642 175.473 174.900 -0.114 0.000 1.299 219 G CA 0.763 45.811 45.100 -0.086 0.000 0.989 219 G HN 0.325 nan 8.290 nan 0.000 0.547 220 D N 0.094 120.447 120.400 -0.079 0.000 2.104 220 D HA -0.051 4.589 4.640 -0.000 0.000 0.194 220 D C 2.295 178.536 176.300 -0.098 0.000 0.994 220 D CA 1.683 55.641 54.000 -0.070 0.000 0.830 220 D CB -0.228 40.551 40.800 -0.034 0.000 0.959 220 D HN 0.519 nan 8.370 nan 0.000 0.452 221 K N 0.191 120.529 120.400 -0.104 0.000 2.097 221 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 221 K C 2.104 178.490 176.600 -0.357 0.000 1.050 221 K CA 1.288 57.521 56.287 -0.090 0.000 0.938 221 K CB -0.293 32.246 32.500 0.065 0.000 0.718 221 K HN 0.121 nan 8.250 nan 0.000 0.442 222 G N 0.876 109.261 108.800 -0.692 0.000 2.446 222 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 222 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 222 G C 1.434 176.073 174.900 -0.434 0.000 1.168 222 G CA 0.731 45.232 45.100 -0.998 0.000 0.771 222 G HN 0.281 nan 8.290 nan 0.000 0.551 223 R N -0.374 119.977 120.500 -0.249 0.000 2.148 223 R HA 0.086 4.426 4.340 -0.000 0.000 0.223 223 R C 2.576 178.828 176.300 -0.079 0.000 1.088 223 R CA 0.552 56.575 56.100 -0.129 0.000 0.985 223 R CB -0.212 30.034 30.300 -0.091 0.000 0.880 223 R HN 0.165 nan 8.270 nan 0.000 0.451 224 R N 0.941 121.397 120.500 -0.074 0.000 2.148 224 R HA -0.031 4.309 4.340 -0.000 0.000 0.227 224 R C 1.448 177.757 176.300 0.015 0.000 1.103 224 R CA 1.486 57.576 56.100 -0.017 0.000 0.983 224 R CB -0.016 30.285 30.300 0.002 0.000 0.874 224 R HN 0.201 nan 8.270 nan 0.000 0.451 225 A N 0.387 123.218 122.820 0.019 0.000 2.218 225 A HA 0.114 4.434 4.320 -0.000 0.000 0.209 225 A C 2.084 179.709 177.584 0.068 0.000 1.168 225 A CA -0.068 52.027 52.037 0.097 0.000 0.804 225 A CB -0.093 19.074 19.000 0.278 0.000 0.834 225 A HN 0.262 nan 8.150 nan 0.000 0.482 226 L N -0.209 121.026 121.223 0.020 0.000 2.046 226 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 226 L C -0.531 176.364 176.870 0.040 0.000 1.077 226 L CA 1.448 56.301 54.840 0.023 0.000 0.747 226 L CB -1.176 40.880 42.059 -0.005 0.000 0.896 226 L HN 0.218 nan 8.230 nan 0.000 0.432 227 P HA -0.162 nan 4.420 nan 0.000 0.216 227 P C 1.828 179.160 177.300 0.053 0.000 1.153 227 P CA 1.312 64.435 63.100 0.037 0.000 0.858 227 P CB 0.102 31.820 31.700 0.030 0.000 0.789 228 V N -1.071 118.880 119.914 0.063 0.000 2.446 228 V HA -0.124 3.996 4.120 -0.000 0.000 0.244 228 V C 2.413 178.574 176.094 0.112 0.000 1.039 228 V CA 1.224 63.571 62.300 0.077 0.000 1.045 228 V CB -1.132 30.731 31.823 0.067 0.000 0.681 228 V HN 0.033 nan 8.190 nan 0.000 0.459 229 L N -0.006 121.286 121.223 0.115 0.000 2.127 229 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 229 L C 2.330 179.311 176.870 0.184 0.000 1.089 229 L CA 1.429 56.364 54.840 0.160 0.000 0.757 229 L CB -0.628 41.516 42.059 0.141 0.000 0.899 229 L HN 0.365 nan 8.230 nan 0.000 0.434 230 D N -0.031 120.436 120.400 0.113 0.000 2.104 230 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 230 D C 2.196 178.540 176.300 0.074 0.000 0.994 230 D CA 1.177 55.224 54.000 0.078 0.000 0.830 230 D CB 0.014 40.842 40.800 0.048 0.000 0.959 230 D HN 0.050 nan 8.370 nan 0.000 0.452 231 K N 0.058 120.508 120.400 0.084 0.000 2.026 231 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 231 K C 2.066 178.713 176.600 0.078 0.000 1.048 231 K CA 0.726 57.054 56.287 0.068 0.000 0.929 231 K CB -1.002 31.542 32.500 0.072 0.000 0.713 231 K HN 0.234 nan 8.250 nan 0.000 0.439 232 Y N 0.769 121.082 120.300 0.022 0.000 2.114 232 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 232 Y C 1.981 177.893 175.900 0.020 0.000 1.165 232 Y CA 2.128 60.242 58.100 0.024 0.000 1.148 232 Y CB -0.607 37.873 38.460 0.034 0.000 0.972 232 Y HN 0.061 nan 8.280 nan 0.000 0.504 233 A N 0.067 122.868 122.820 -0.032 0.000 1.898 233 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 233 A C 2.031 179.530 177.584 -0.141 0.000 1.181 233 A CA 1.676 53.639 52.037 -0.123 0.000 0.620 233 A CB -0.729 18.290 19.000 0.032 0.000 0.819 233 A HN 0.636 nan 8.150 nan 0.000 0.442 234 E N -0.117 120.035 120.200 -0.079 0.000 2.153 234 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 234 E C 2.194 178.742 176.600 -0.086 0.000 0.988 234 E CA 1.359 57.718 56.400 -0.068 0.000 0.811 234 E CB -0.074 29.604 29.700 -0.036 0.000 0.746 234 E HN 0.571 nan 8.360 nan 0.000 0.466 235 S N 0.539 116.166 115.700 -0.122 0.000 2.371 235 S HA -0.054 4.416 4.470 -0.000 0.000 0.221 235 S C 2.148 176.657 174.600 -0.152 0.000 1.036 235 S CA 0.845 58.975 58.200 -0.116 0.000 0.965 235 S CB -0.155 62.986 63.200 -0.099 0.000 0.845 235 S HN 0.373 nan 8.310 nan 0.000 0.475 236 I N 0.366 120.775 120.570 -0.269 0.000 2.394 236 I HA 0.076 4.246 4.170 -0.000 0.000 0.251 236 I C 2.241 178.298 176.117 -0.100 0.000 1.136 236 I CA 1.393 62.559 61.300 -0.223 0.000 1.425 236 I CB -0.969 36.795 38.000 -0.392 0.000 1.079 236 I HN 0.237 nan 8.210 nan 0.000 0.425 237 G N 1.795 110.523 108.800 -0.119 0.000 2.418 237 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 237 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 237 G C 1.583 176.482 174.900 -0.001 0.000 1.158 237 G CA 1.050 46.111 45.100 -0.066 0.000 0.771 237 G HN 0.404 nan 8.290 nan 0.000 0.545 238 L N 1.336 122.543 121.223 -0.026 0.000 2.044 238 L HA 0.294 4.633 4.340 -0.000 0.000 0.205 238 L C 3.026 179.852 176.870 -0.072 0.000 1.075 238 L CA 2.046 56.874 54.840 -0.021 0.000 0.747 238 L CB -0.871 41.174 42.059 -0.024 0.000 0.903 238 L HN 0.215 nan 8.230 nan 0.000 0.435 239 A N -0.918 121.855 122.820 -0.078 0.000 1.978 239 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 239 A C 2.299 179.831 177.584 -0.087 0.000 1.170 239 A CA 2.002 53.976 52.037 -0.105 0.000 0.636 239 A CB -1.258 17.692 19.000 -0.083 0.000 0.810 239 A HN 0.571 nan 8.150 nan 0.000 0.448 240 F N 0.056 119.917 119.950 -0.150 0.000 2.186 240 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 240 F C 2.385 178.095 175.800 -0.150 0.000 1.090 240 F CA 2.101 60.018 58.000 -0.138 0.000 1.307 240 F CB -0.029 38.900 39.000 -0.118 0.000 1.019 240 F HN 0.311 nan 8.300 nan 0.000 0.489 241 Q N 0.218 120.011 119.800 -0.011 0.000 2.212 241 Q HA -0.079 4.261 4.340 -0.000 0.000 0.199 241 Q C 2.269 178.127 176.000 -0.236 0.000 0.950 241 Q CA 1.615 57.317 55.803 -0.167 0.000 0.863 241 Q CB -0.588 27.984 28.738 -0.277 0.000 0.944 241 Q HN 0.408 nan 8.270 nan 0.000 0.465 242 V N -0.184 119.592 119.914 -0.229 0.000 2.548 242 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 242 V C 2.019 178.001 176.094 -0.186 0.000 1.055 242 V CA 2.121 64.268 62.300 -0.254 0.000 1.065 242 V CB -0.286 31.181 31.823 -0.594 0.000 0.681 242 V HN 0.400 nan 8.190 nan 0.000 0.462 243 Q N 0.882 120.536 119.800 -0.243 0.000 2.119 243 Q HA -0.197 4.143 4.340 -0.000 0.000 0.201 243 Q C 1.857 177.691 176.000 -0.278 0.000 0.972 243 Q CA 2.461 58.107 55.803 -0.262 0.000 0.847 243 Q CB -0.628 27.906 28.738 -0.341 0.000 0.903 243 Q HN 0.828 nan 8.270 nan 0.000 0.433 244 D N -0.621 119.576 120.400 -0.338 0.000 2.144 244 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 244 D C 1.016 177.235 176.300 -0.135 0.000 0.984 244 D CA 1.507 55.350 54.000 -0.263 0.000 0.834 244 D CB -0.033 40.620 40.800 -0.245 0.000 0.955 244 D HN 0.302 nan 8.370 nan 0.000 0.465 245 D N -0.316 120.030 120.400 -0.090 0.000 2.117 245 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 245 D C 2.165 178.464 176.300 -0.002 0.000 0.982 245 D CA 0.594 54.596 54.000 0.004 0.000 0.828 245 D CB -0.225 40.650 40.800 0.125 0.000 0.967 245 D HN 0.357 nan 8.370 nan 0.000 0.464 246 I N 0.421 120.973 120.570 -0.031 0.000 2.226 246 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 246 I C 2.237 178.326 176.117 -0.047 0.000 1.100 246 I CA 0.747 62.028 61.300 -0.031 0.000 1.374 246 I CB -0.064 37.906 38.000 -0.051 0.000 1.057 246 I HN -0.031 nan 8.210 nan 0.000 0.413 247 L N -0.110 121.065 121.223 -0.080 0.000 2.217 247 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 247 L C 1.922 178.762 176.870 -0.049 0.000 1.107 247 L CA 1.100 55.894 54.840 -0.077 0.000 0.783 247 L CB -0.537 41.452 42.059 -0.116 0.000 0.919 247 L HN 0.228 nan 8.230 nan 0.000 0.442 248 D N -0.570 119.806 120.400 -0.040 0.000 2.178 248 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 248 D C 2.096 178.392 176.300 -0.007 0.000 0.980 248 D CA 0.872 54.861 54.000 -0.018 0.000 0.842 248 D CB 0.319 41.115 40.800 -0.006 0.000 0.948 248 D HN 0.018 nan 8.370 nan 0.000 0.472 249 V N -0.294 119.617 119.914 -0.005 0.000 2.379 249 V HA -0.088 4.032 4.120 -0.000 0.000 0.243 249 V C 2.113 178.205 176.094 -0.004 0.000 1.035 249 V CA 1.453 63.754 62.300 0.002 0.000 1.035 249 V CB 0.333 32.162 31.823 0.010 0.000 0.673 249 V HN 0.327 nan 8.190 nan 0.000 0.457 250 V N -1.817 118.089 119.914 -0.013 0.000 3.578 250 V HA 0.570 4.690 4.120 -0.000 0.000 0.290 250 V C 0.887 176.969 176.094 -0.019 0.000 1.376 250 V CA 0.369 62.661 62.300 -0.014 0.000 1.083 250 V CB -0.291 31.522 31.823 -0.017 0.000 0.911 250 V HN 0.294 nan 8.190 nan 0.000 0.433 251 G N 0.816 109.603 108.800 -0.022 0.000 2.504 251 G HA2 0.461 4.421 3.960 -0.000 0.000 0.288 251 G HA3 0.461 4.421 3.960 -0.000 0.000 0.288 251 G C -0.886 174.005 174.900 -0.015 0.000 1.182 251 G CA -0.460 44.625 45.100 -0.025 0.000 0.894 251 G HN 0.431 nan 8.290 nan 0.000 0.521 252 D N 0.811 121.204 120.400 -0.013 0.000 2.264 252 D HA 0.157 4.797 4.640 -0.000 0.000 0.250 252 D C 1.096 177.392 176.300 -0.005 0.000 1.113 252 D CA -0.283 53.713 54.000 -0.007 0.000 0.871 252 D CB 1.656 42.453 40.800 -0.004 0.000 1.167 252 D HN 0.231 nan 8.370 nan 0.000 0.447 253 T N 1.916 116.468 114.554 -0.002 0.000 2.685 253 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 253 T C 1.868 176.568 174.700 0.001 0.000 1.034 253 T CA 1.953 64.053 62.100 0.000 0.000 1.149 253 T CB -0.037 68.833 68.868 0.003 0.000 0.860 253 T HN 0.619 nan 8.240 nan 0.000 0.449 254 A N 0.514 123.335 122.820 0.001 0.000 2.015 254 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 254 A C 2.497 180.083 177.584 0.003 0.000 1.163 254 A CA 1.802 53.841 52.037 0.003 0.000 0.646 254 A CB -0.723 18.279 19.000 0.003 0.000 0.806 254 A HN 0.482 nan 8.150 nan 0.000 0.448 255 T N -0.070 114.485 114.554 0.001 0.000 2.939 255 T HA 0.102 4.452 4.350 -0.000 0.000 0.254 255 T C 1.742 176.443 174.700 0.002 0.000 1.041 255 T CA 0.947 63.049 62.100 0.003 0.000 1.142 255 T CB -0.238 68.630 68.868 -0.001 0.000 0.874 255 T HN 0.336 nan 8.240 nan 0.000 0.452 256 L N 0.635 121.855 121.223 -0.004 0.000 2.201 256 L HA 0.131 4.471 4.340 -0.000 0.000 0.212 256 L C 2.199 179.071 176.870 0.004 0.000 1.105 256 L CA 0.919 55.755 54.840 -0.006 0.000 0.775 256 L CB -0.753 41.298 42.059 -0.013 0.000 0.913 256 L HN 0.535 nan 8.230 nan 0.000 0.440 257 G N 0.864 109.667 108.800 0.005 0.000 2.162 257 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 257 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 257 G C 0.206 175.111 174.900 0.009 0.000 0.976 257 G CA 0.805 45.910 45.100 0.007 0.000 0.655 257 G HN 0.535 nan 8.290 nan 0.000 0.533 258 K N -1.692 118.713 120.400 0.008 0.000 2.579 258 K HA 0.674 4.994 4.320 -0.000 0.000 0.284 258 K C -0.523 176.082 176.600 0.009 0.000 0.990 258 K CA -1.304 54.990 56.287 0.012 0.000 0.880 258 K CB 1.338 33.848 32.500 0.016 0.000 1.488 258 K HN 0.073 nan 8.250 nan 0.000 0.425 259 R N 1.818 122.325 120.500 0.013 0.000 2.370 259 R HA 0.014 4.354 4.340 -0.000 0.000 0.309 259 R C -0.144 176.161 176.300 0.008 0.000 1.059 259 R CA -0.023 56.084 56.100 0.011 0.000 0.981 259 R CB 0.712 31.022 30.300 0.016 0.000 0.972 259 R HN 0.561 nan 8.270 nan 0.000 0.437 260 Q N 2.131 121.933 119.800 0.004 0.000 2.283 260 Q HA -0.007 4.333 4.340 -0.000 0.000 0.301 260 Q C 0.594 176.598 176.000 0.007 0.000 1.063 260 Q CA 1.381 57.185 55.803 0.002 0.000 0.952 260 Q CB 0.465 29.203 28.738 0.000 0.000 1.166 260 Q HN 0.935 nan 8.270 nan 0.000 0.381 261 G N 2.418 111.223 108.800 0.008 0.000 2.175 261 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.244 261 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.244 261 G C 0.695 175.605 174.900 0.016 0.000 0.982 261 G CA 0.436 45.543 45.100 0.013 0.000 0.641 261 G HN 0.917 nan 8.290 nan 0.000 0.527 262 A N 0.280 123.109 122.820 0.016 0.000 1.933 262 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 262 A C 2.020 179.616 177.584 0.020 0.000 1.175 262 A CA 2.391 54.440 52.037 0.019 0.000 0.628 262 A CB -0.330 18.683 19.000 0.021 0.000 0.814 262 A HN 0.409 nan 8.150 nan 0.000 0.444 263 D N -0.598 119.814 120.400 0.020 0.000 2.097 263 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 263 D C 2.161 178.473 176.300 0.020 0.000 0.984 263 D CA 1.459 55.472 54.000 0.023 0.000 0.826 263 D CB -0.485 40.334 40.800 0.033 0.000 0.973 263 D HN 0.588 nan 8.370 nan 0.000 0.460 264 Q N 0.145 119.959 119.800 0.024 0.000 2.096 264 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 264 Q C 2.147 178.162 176.000 0.025 0.000 0.982 264 Q CA 1.523 57.343 55.803 0.029 0.000 0.850 264 Q CB -0.074 28.681 28.738 0.029 0.000 0.901 264 Q HN 0.225 nan 8.270 nan 0.000 0.422 265 Q N 0.109 119.922 119.800 0.021 0.000 2.170 265 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 265 Q C 1.348 177.357 176.000 0.015 0.000 0.976 265 Q CA 1.128 56.942 55.803 0.019 0.000 0.858 265 Q CB 0.154 28.903 28.738 0.018 0.000 0.907 265 Q HN 0.363 nan 8.270 nan 0.000 0.433 266 L N -1.337 119.892 121.223 0.010 0.000 2.607 266 L HA 0.297 4.637 4.340 -0.000 0.000 0.228 266 L C 0.990 177.851 176.870 -0.015 0.000 1.123 266 L CA 0.352 55.193 54.840 0.002 0.000 0.890 266 L CB 0.013 42.074 42.059 0.003 0.000 1.103 266 L HN 0.496 nan 8.230 nan 0.000 0.468 267 G N 1.243 110.033 108.800 -0.017 0.000 2.249 267 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.273 267 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.273 267 G C 0.226 175.056 174.900 -0.118 0.000 1.036 267 G CA 0.036 45.096 45.100 -0.066 0.000 0.824 267 G HN 0.199 nan 8.290 nan 0.000 0.504 268 K N 0.476 120.844 120.400 -0.053 0.000 2.485 268 K HA 0.239 4.559 4.320 -0.000 0.000 0.277 268 K C 0.788 177.355 176.600 -0.054 0.000 0.990 268 K CA 0.120 56.386 56.287 -0.035 0.000 0.994 268 K CB 0.691 33.202 32.500 0.018 0.000 0.906 268 K HN 0.224 nan 8.250 nan 0.000 0.488 269 S N 1.633 117.300 115.700 -0.055 0.000 2.505 269 S HA 0.195 4.665 4.470 -0.000 0.000 0.276 269 S C 0.463 175.087 174.600 0.040 0.000 1.274 269 S CA -0.425 57.747 58.200 -0.046 0.000 1.053 269 S CB 0.501 63.660 63.200 -0.069 0.000 0.919 269 S HN 0.681 nan 8.310 nan 0.000 0.490 270 T N 0.458 115.040 114.554 0.046 0.000 2.841 270 T HA 0.473 4.823 4.350 -0.000 0.000 0.296 270 T C 0.333 175.094 174.700 0.102 0.000 1.166 270 T CA -0.772 61.424 62.100 0.160 0.000 1.007 270 T CB 0.414 69.382 68.868 0.167 0.000 1.253 270 T HN 0.357 nan 8.240 nan 0.000 0.511 271 Y N 0.910 121.251 120.300 0.070 0.000 2.163 271 Y HA 0.073 4.623 4.550 -0.000 0.000 0.288 271 Y C -0.703 175.211 175.900 0.024 0.000 1.136 271 Y CA 1.624 59.742 58.100 0.029 0.000 1.147 271 Y CB -1.275 37.215 38.460 0.050 0.000 0.987 271 Y HN 0.523 nan 8.280 nan 0.000 0.509 272 P HA -0.152 nan 4.420 nan 0.000 0.217 272 P C 1.248 178.583 177.300 0.060 0.000 1.151 272 P CA 2.068 65.224 63.100 0.094 0.000 0.828 272 P CB -0.113 31.632 31.700 0.076 0.000 0.788 273 A N -0.619 122.238 122.820 0.062 0.000 1.902 273 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 273 A C 2.114 179.723 177.584 0.041 0.000 1.181 273 A CA 1.482 53.554 52.037 0.058 0.000 0.623 273 A CB -1.590 17.456 19.000 0.077 0.000 0.818 273 A HN 0.153 nan 8.150 nan 0.000 0.443 274 L N -0.806 120.421 121.223 0.007 0.000 2.049 274 L HA 0.113 4.453 4.340 -0.000 0.000 0.203 274 L C 1.963 178.813 176.870 -0.033 0.000 1.074 274 L CA 1.734 56.555 54.840 -0.031 0.000 0.749 274 L CB -0.378 41.615 42.059 -0.110 0.000 0.907 274 L HN 0.346 nan 8.230 nan 0.000 0.439 275 L N -0.803 120.403 121.223 -0.028 0.000 2.585 275 L HA 0.399 4.739 4.340 -0.000 0.000 0.226 275 L C 0.953 177.832 176.870 0.014 0.000 1.113 275 L CA 0.159 54.993 54.840 -0.010 0.000 0.876 275 L CB -0.523 41.540 42.059 0.007 0.000 1.072 275 L HN 0.472 nan 8.230 nan 0.000 0.468 276 G N -0.049 108.765 108.800 0.022 0.000 2.829 276 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.628 276 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.628 276 G C 0.284 175.205 174.900 0.036 0.000 1.412 276 G CA -0.257 44.857 45.100 0.025 0.000 0.864 276 G HN 0.029 nan 8.290 nan 0.000 0.544 277 L N -0.168 121.072 121.223 0.027 0.000 2.005 277 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 277 L C 2.888 179.771 176.870 0.022 0.000 1.072 277 L CA 2.220 57.075 54.840 0.025 0.000 0.744 277 L CB -0.393 41.673 42.059 0.013 0.000 0.895 277 L HN 0.862 nan 8.230 nan 0.000 0.433 278 E N -0.374 119.835 120.200 0.016 0.000 2.038 278 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 278 E C 2.256 178.868 176.600 0.020 0.000 1.000 278 E CA 1.410 57.817 56.400 0.012 0.000 0.803 278 E CB -0.001 29.704 29.700 0.009 0.000 0.750 278 E HN 0.425 nan 8.360 nan 0.000 0.448 279 Q N -0.490 119.327 119.800 0.027 0.000 2.181 279 Q HA -0.182 4.158 4.340 -0.000 0.000 0.205 279 Q C 2.000 178.039 176.000 0.065 0.000 0.980 279 Q CA 1.350 57.176 55.803 0.038 0.000 0.862 279 Q CB -0.073 28.686 28.738 0.035 0.000 0.905 279 Q HN 0.267 nan 8.270 nan 0.000 0.429 280 A N 0.702 123.570 122.820 0.080 0.000 1.929 280 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 280 A C 1.900 179.511 177.584 0.045 0.000 1.176 280 A CA 1.004 53.113 52.037 0.120 0.000 0.628 280 A CB -0.256 18.828 19.000 0.140 0.000 0.816 280 A HN 0.205 nan 8.150 nan 0.000 0.444 281 R N -0.483 120.027 120.500 0.017 0.000 2.096 281 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 281 R C 2.235 178.529 176.300 -0.010 0.000 1.127 281 R CA 1.634 57.726 56.100 -0.012 0.000 0.968 281 R CB -0.180 30.111 30.300 -0.014 0.000 0.861 281 R HN 0.467 nan 8.270 nan 0.000 0.440 282 K N 1.405 121.810 120.400 0.008 0.000 2.057 282 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 282 K C 1.916 178.522 176.600 0.011 0.000 1.050 282 K CA 1.567 57.859 56.287 0.009 0.000 0.935 282 K CB -0.057 32.453 32.500 0.017 0.000 0.715 282 K HN -0.200 nan 8.250 nan 0.000 0.439 283 K N 0.627 121.045 120.400 0.029 0.000 2.057 283 K HA 0.030 4.350 4.320 -0.000 0.000 0.207 283 K C 1.832 178.418 176.600 -0.022 0.000 1.049 283 K CA 1.727 58.033 56.287 0.031 0.000 0.931 283 K CB -0.863 31.701 32.500 0.105 0.000 0.714 283 K HN 0.211 nan 8.250 nan 0.000 0.440 284 A N 0.570 123.357 122.820 -0.054 0.000 1.933 284 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 284 A C 2.271 179.820 177.584 -0.059 0.000 1.175 284 A CA 1.710 53.696 52.037 -0.087 0.000 0.628 284 A CB -0.522 18.413 19.000 -0.109 0.000 0.814 284 A HN 0.385 nan 8.150 nan 0.000 0.444 285 R N -0.537 119.940 120.500 -0.039 0.000 2.092 285 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 285 R C 1.262 177.551 176.300 -0.018 0.000 1.119 285 R CA 1.465 57.548 56.100 -0.029 0.000 0.970 285 R CB -0.211 30.076 30.300 -0.021 0.000 0.864 285 R HN 0.429 nan 8.270 nan 0.000 0.440 286 D N 0.536 120.929 120.400 -0.012 0.000 2.144 286 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 286 D C 1.853 178.148 176.300 -0.008 0.000 0.984 286 D CA 1.020 55.018 54.000 -0.003 0.000 0.834 286 D CB -0.053 40.751 40.800 0.007 0.000 0.955 286 D HN 0.259 nan 8.370 nan 0.000 0.465 287 L N 0.294 121.503 121.223 -0.022 0.000 2.156 287 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 287 L C 2.115 178.964 176.870 -0.035 0.000 1.095 287 L CA 0.397 55.217 54.840 -0.033 0.000 0.770 287 L CB -0.065 41.962 42.059 -0.054 0.000 0.914 287 L HN 0.046 nan 8.230 nan 0.000 0.439 288 I N -0.495 120.056 120.570 -0.032 0.000 2.500 288 I HA -0.174 3.996 4.170 -0.000 0.000 0.252 288 I C 1.977 178.098 176.117 0.007 0.000 1.142 288 I CA 1.076 62.365 61.300 -0.019 0.000 1.451 288 I CB -1.034 36.952 38.000 -0.023 0.000 1.093 288 I HN 0.215 nan 8.210 nan 0.000 0.430 289 D N 0.855 121.257 120.400 0.004 0.000 2.117 289 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 289 D C 1.858 178.172 176.300 0.024 0.000 0.987 289 D CA 1.505 55.513 54.000 0.013 0.000 0.829 289 D CB -0.200 40.604 40.800 0.008 0.000 0.961 289 D HN 0.384 nan 8.370 nan 0.000 0.460 290 D N -0.037 120.374 120.400 0.019 0.000 2.117 290 D HA -0.047 4.593 4.640 -0.000 0.000 0.198 290 D C 1.967 178.297 176.300 0.050 0.000 0.982 290 D CA 1.439 55.455 54.000 0.026 0.000 0.828 290 D CB 0.018 40.826 40.800 0.014 0.000 0.967 290 D HN 0.079 nan 8.370 nan 0.000 0.464 291 A N 0.399 123.245 122.820 0.044 0.000 1.908 291 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 291 A C 2.262 179.974 177.584 0.214 0.000 1.181 291 A CA 1.559 53.661 52.037 0.110 0.000 0.627 291 A CB -0.618 18.377 19.000 -0.008 0.000 0.818 291 A HN 0.200 nan 8.150 nan 0.000 0.445 292 R N -0.979 119.597 120.500 0.128 0.000 2.120 292 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 292 R C 2.409 178.752 176.300 0.071 0.000 1.123 292 R CA 1.337 57.495 56.100 0.097 0.000 0.975 292 R CB -0.187 30.146 30.300 0.055 0.000 0.866 292 R HN 0.517 nan 8.270 nan 0.000 0.446 293 Q N -0.057 119.781 119.800 0.064 0.000 2.124 293 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 293 Q C 2.109 178.143 176.000 0.057 0.000 0.977 293 Q CA 1.640 57.472 55.803 0.049 0.000 0.850 293 Q CB -0.123 28.639 28.738 0.041 0.000 0.901 293 Q HN 0.244 nan 8.270 nan 0.000 0.429 294 S N 0.868 116.621 115.700 0.089 0.000 2.406 294 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 294 S C 2.050 176.690 174.600 0.067 0.000 1.020 294 S CA 0.534 58.793 58.200 0.097 0.000 0.965 294 S CB -0.085 63.211 63.200 0.159 0.000 0.798 294 S HN 0.278 nan 8.310 nan 0.000 0.488 295 L N 0.593 121.851 121.223 0.057 0.000 2.156 295 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 295 L C 2.358 179.218 176.870 -0.017 0.000 1.095 295 L CA 0.897 55.720 54.840 -0.028 0.000 0.770 295 L CB -0.309 41.720 42.059 -0.050 0.000 0.914 295 L HN 0.160 nan 8.230 nan 0.000 0.439 296 K N 0.249 120.654 120.400 0.009 0.000 2.097 296 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 296 K C 2.120 178.723 176.600 0.006 0.000 1.049 296 K CA 1.247 57.537 56.287 0.005 0.000 0.933 296 K CB -0.063 32.446 32.500 0.014 0.000 0.717 296 K HN 0.282 nan 8.250 nan 0.000 0.442 297 Q N -0.375 119.433 119.800 0.014 0.000 2.230 297 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 297 Q C 1.739 177.746 176.000 0.012 0.000 0.963 297 Q CA 0.873 56.686 55.803 0.017 0.000 0.866 297 Q CB 0.064 28.818 28.738 0.028 0.000 0.931 297 Q HN 0.243 nan 8.270 nan 0.000 0.452 298 L N -0.234 120.989 121.223 0.000 0.000 2.240 298 L HA 0.019 4.359 4.340 -0.000 0.000 0.211 298 L C 1.020 177.875 176.870 -0.025 0.000 1.106 298 L CA 0.083 54.917 54.840 -0.010 0.000 0.793 298 L CB -0.053 41.981 42.059 -0.042 0.000 0.927 298 L HN 0.016 nan 8.230 nan 0.000 0.446 299 A N 0.003 122.806 122.820 -0.027 0.000 3.056 299 A HA 0.253 4.573 4.320 -0.000 0.000 0.274 299 A C 0.823 178.399 177.584 -0.012 0.000 1.661 299 A CA 0.161 52.181 52.037 -0.027 0.000 1.363 299 A CB -0.241 18.741 19.000 -0.029 0.000 1.139 299 A HN 0.445 nan 8.150 nan 0.000 0.598 300 E N -0.047 120.149 120.200 -0.007 0.000 1.292 300 E HA -0.100 4.250 4.350 -0.000 0.000 0.214 300 E C 0.585 177.191 176.600 0.009 0.000 1.047 300 E CA 0.183 56.584 56.400 0.002 0.000 1.073 300 E CB -0.356 29.348 29.700 0.007 0.000 4.695 300 E HN 0.710 nan 8.360 nan 0.000 0.688 301 Q N 0.565 120.373 119.800 0.013 0.000 2.282 301 Q HA 0.224 4.564 4.340 -0.000 0.000 0.205 301 Q C 0.193 176.200 176.000 0.013 0.000 0.915 301 Q CA 0.635 56.454 55.803 0.025 0.000 0.949 301 Q CB 0.694 29.463 28.738 0.051 0.000 1.035 301 Q HN 0.129 nan 8.270 nan 0.000 0.484 302 S N -0.298 115.399 115.700 -0.006 0.000 3.261 302 S HA -0.142 4.328 4.470 -0.000 0.000 0.287 302 S C 0.082 174.652 174.600 -0.049 0.000 1.281 302 S CA 0.300 58.489 58.200 -0.019 0.000 1.053 302 S CB -1.227 61.969 63.200 -0.007 0.000 1.251 302 S HN 0.421 nan 8.310 nan 0.000 0.659 303 L N 1.499 122.678 121.223 -0.074 0.000 2.375 303 L HA 0.480 4.820 4.340 -0.000 0.000 0.271 303 L C 0.424 177.219 176.870 -0.126 0.000 1.107 303 L CA -0.590 54.162 54.840 -0.147 0.000 0.806 303 L CB 0.517 42.442 42.059 -0.224 0.000 1.146 303 L HN 0.068 nan 8.230 nan 0.000 0.447 304 D N 0.617 120.933 120.400 -0.140 0.000 2.441 304 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 304 D C 0.940 177.178 176.300 -0.103 0.000 1.156 304 D CA -0.376 53.565 54.000 -0.099 0.000 0.896 304 D CB 0.885 41.636 40.800 -0.081 0.000 1.028 304 D HN 0.586 nan 8.370 nan 0.000 0.509 305 T N -0.212 114.288 114.554 -0.091 0.000 3.219 305 T HA -0.040 4.309 4.350 -0.000 0.000 0.249 305 T C 1.781 176.451 174.700 -0.051 0.000 1.099 305 T CA 0.339 62.380 62.100 -0.099 0.000 0.988 305 T CB -0.259 68.542 68.868 -0.113 0.000 0.999 305 T HN 0.255 nan 8.240 nan 0.000 0.550 306 S N 2.026 117.714 115.700 -0.020 0.000 2.370 306 S HA -0.058 4.412 4.470 -0.000 0.000 0.226 306 S C 2.385 177.025 174.600 0.067 0.000 1.033 306 S CA 0.772 58.980 58.200 0.014 0.000 1.011 306 S CB -0.892 62.319 63.200 0.019 0.000 0.852 306 S HN 0.675 nan 8.310 nan 0.000 0.457 307 A N 1.749 124.642 122.820 0.122 0.000 1.929 307 A HA 0.272 4.592 4.320 -0.000 0.000 0.216 307 A C 2.336 180.112 177.584 0.320 0.000 1.176 307 A CA 1.133 53.348 52.037 0.298 0.000 0.628 307 A CB -0.761 18.418 19.000 0.297 0.000 0.816 307 A HN 0.544 nan 8.150 nan 0.000 0.444 308 L N -0.700 120.616 121.223 0.155 0.000 2.201 308 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 308 L C 2.436 179.370 176.870 0.107 0.000 1.105 308 L CA 1.296 56.194 54.840 0.096 0.000 0.775 308 L CB -0.457 41.452 42.059 -0.249 0.000 0.913 308 L HN 0.514 nan 8.230 nan 0.000 0.440 309 E N 0.137 120.360 120.200 0.037 0.000 2.051 309 E HA -0.114 4.236 4.350 -0.000 0.000 0.189 309 E C 2.355 178.921 176.600 -0.057 0.000 0.979 309 E CA 0.949 57.364 56.400 0.024 0.000 0.803 309 E CB -0.132 29.563 29.700 -0.008 0.000 0.761 309 E HN 0.435 nan 8.360 nan 0.000 0.451 310 A N 1.315 124.043 122.820 -0.154 0.000 1.940 310 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 310 A C 2.189 179.322 177.584 -0.752 0.000 1.176 310 A CA 1.103 52.821 52.037 -0.531 0.000 0.631 310 A CB -0.531 18.066 19.000 -0.672 0.000 0.814 310 A HN 0.223 nan 8.150 nan 0.000 0.446 311 L N -0.566 120.460 121.223 -0.328 0.000 2.056 311 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 311 L C 2.706 179.610 176.870 0.057 0.000 1.078 311 L CA 1.927 56.727 54.840 -0.066 0.000 0.749 311 L CB -0.529 41.593 42.059 0.105 0.000 0.901 311 L HN 0.331 nan 8.230 nan 0.000 0.433 312 A N -0.719 122.153 122.820 0.087 0.000 1.902 312 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 312 A C 1.998 179.592 177.584 0.016 0.000 1.181 312 A CA 1.920 54.008 52.037 0.084 0.000 0.623 312 A CB -0.811 18.288 19.000 0.164 0.000 0.818 312 A HN 0.516 nan 8.150 nan 0.000 0.443 313 D N -1.591 118.794 120.400 -0.026 0.000 2.097 313 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 313 D C 1.695 177.981 176.300 -0.024 0.000 0.989 313 D CA 1.616 55.590 54.000 -0.044 0.000 0.827 313 D CB -0.510 40.243 40.800 -0.078 0.000 0.966 313 D HN 0.660 nan 8.370 nan 0.000 0.456 314 Y N 1.246 121.453 120.300 -0.156 0.000 2.274 314 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 314 Y C 2.251 178.141 175.900 -0.017 0.000 1.145 314 Y CA 0.999 59.056 58.100 -0.072 0.000 1.203 314 Y CB -0.157 38.299 38.460 -0.006 0.000 0.984 314 Y HN -0.089 nan 8.280 nan 0.000 0.533 315 I N 0.611 121.153 120.570 -0.046 0.000 2.264 315 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 315 I C 2.084 178.063 176.117 -0.231 0.000 1.111 315 I CA 1.929 63.176 61.300 -0.089 0.000 1.382 315 I CB -0.280 37.776 38.000 0.093 0.000 1.060 315 I HN 0.431 nan 8.210 nan 0.000 0.418 316 I N -2.983 117.482 120.570 -0.175 0.000 3.968 316 I HA 0.048 4.218 4.170 -0.000 0.000 0.328 316 I C 1.802 177.818 176.117 -0.168 0.000 1.290 316 I CA 0.421 61.618 61.300 -0.172 0.000 1.163 316 I CB -0.011 37.920 38.000 -0.114 0.000 1.024 316 I HN 0.112 nan 8.210 nan 0.000 0.413 317 Q N 1.889 121.579 119.800 -0.184 0.000 2.391 317 Q HA 0.178 4.518 4.340 -0.000 0.000 0.211 317 Q C 0.595 176.474 176.000 -0.201 0.000 0.908 317 Q CA -0.188 55.530 55.803 -0.141 0.000 0.920 317 Q CB 0.308 29.009 28.738 -0.061 0.000 1.056 317 Q HN 0.568 nan 8.270 nan 0.000 0.523 318 R N 1.881 122.133 120.500 -0.414 0.000 2.734 318 R HA 0.029 4.369 4.340 -0.000 0.000 0.266 318 R C 0.115 176.269 176.300 -0.243 0.000 1.044 318 R CA 0.611 56.431 56.100 -0.467 0.000 1.128 318 R CB 0.086 29.842 30.300 -0.906 0.000 1.010 318 R HN 0.020 nan 8.270 nan 0.000 0.461 319 N N 0.584 119.201 118.700 -0.140 0.000 2.204 319 N HA 0.062 4.801 4.740 -0.000 0.000 0.219 319 N C -0.864 174.602 175.510 -0.072 0.000 1.151 319 N CA -0.479 52.518 53.050 -0.089 0.000 0.867 319 N CB 0.350 38.812 38.487 -0.042 0.000 1.043 319 N HN 0.782 nan 8.380 nan 0.000 0.516 320 K N 0.000 120.349 120.400 -0.085 0.000 2.780 320 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 320 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 320 K CB 0.000 32.508 32.500 0.013 0.000 1.064 320 K HN 0.000 nan 8.250 nan 0.000 0.543