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 2co6_1_B DATA FIRST_RESID 5 DATA SEQUENCE LNSATKLFSV KLGATRVIYH AGTXGATLSV SNPQNYPILV QSSVKAADKS DATA SEQUENCE SPAPFLVMPP LFRLEANQQS QLRIVRTGGD MPTDRETLQW VcIKAVPPEN DATA SEQUENCE EPXXXXXXGA TLDLNLSINA cDKLIFRPDA VKGTPEDVAG NLRWVETGNK DATA SEQUENCE LKVENPTPFY MNLASVTVGG KPITGLEYVP PFADKTLNMP GSXHGDIEWR DATA SEQUENCE VITDFGGESH PFHYVL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.870 176.870 -0.000 0.000 1.165 5 L CA 0.000 54.841 54.840 0.001 0.000 0.813 5 L CB 0.000 42.060 42.059 0.002 0.000 0.961 6 N N 0.449 119.148 118.700 -0.002 0.000 2.043 6 N HA -0.076 4.661 4.740 -0.006 0.000 0.193 6 N C -0.100 175.407 175.510 -0.005 0.000 1.037 6 N CA 1.449 54.496 53.050 -0.004 0.000 0.851 6 N CB -0.091 38.393 38.487 -0.005 0.000 1.027 6 N HN 0.503 nan 8.380 nan 0.000 0.422 7 S N -0.094 115.604 115.700 -0.004 0.000 2.562 7 S HA 0.617 5.084 4.470 -0.006 0.000 0.275 7 S C -0.043 174.556 174.600 -0.003 0.000 1.281 7 S CA -0.988 57.208 58.200 -0.006 0.000 1.045 7 S CB 1.500 64.696 63.200 -0.006 0.000 0.962 7 S HN 0.413 nan 8.310 nan 0.000 0.503 8 A N 2.574 125.392 122.820 -0.004 0.000 2.316 8 A HA 0.573 4.889 4.320 -0.006 0.000 0.284 8 A C 0.508 178.096 177.584 0.007 0.000 1.115 8 A CA -0.576 51.462 52.037 0.002 0.000 0.812 8 A CB 0.008 19.009 19.000 0.001 0.000 1.064 8 A HN 0.673 nan 8.150 nan 0.000 0.489 9 T N 1.960 116.523 114.554 0.015 0.000 2.928 9 T HA 0.202 4.549 4.350 -0.006 0.000 0.305 9 T C 0.286 175.006 174.700 0.034 0.000 1.035 9 T CA 0.490 62.604 62.100 0.023 0.000 1.145 9 T CB 0.145 69.030 68.868 0.028 0.000 0.963 9 T HN 0.553 nan 8.240 nan 0.000 0.545 10 K N 3.056 123.478 120.400 0.036 0.000 2.248 10 K HA 0.468 4.784 4.320 -0.006 0.000 0.281 10 K C -1.086 175.572 176.600 0.097 0.000 1.054 10 K CA -0.665 55.657 56.287 0.059 0.000 0.903 10 K CB 0.360 32.878 32.500 0.029 0.000 1.077 10 K HN 0.373 nan 8.250 nan 0.000 0.474 11 L N 5.819 127.125 121.223 0.138 0.000 2.307 11 L HA 0.671 5.008 4.340 -0.006 0.000 0.284 11 L C -1.654 175.383 176.870 0.279 0.000 1.023 11 L CA -0.375 54.558 54.840 0.155 0.000 0.810 11 L CB 0.714 42.834 42.059 0.103 0.000 1.231 11 L HN 0.662 nan 8.230 nan 0.000 0.423 12 F N 3.909 123.879 119.950 0.033 0.000 2.596 12 F HA 0.725 5.248 4.527 -0.005 0.000 0.311 12 F C -0.742 175.062 175.800 0.006 0.000 1.116 12 F CA -0.219 57.800 58.000 0.032 0.000 0.957 12 F CB 2.087 41.117 39.000 0.049 0.000 1.250 12 F HN 0.539 nan 8.300 nan 0.000 0.444 13 S N 3.967 119.281 115.700 -0.644 0.000 2.579 13 S HA 0.869 5.336 4.470 -0.006 0.000 0.272 13 S C -2.327 171.938 174.600 -0.558 0.000 1.141 13 S CA -0.536 57.408 58.200 -0.427 0.000 0.843 13 S CB 1.676 64.741 63.200 -0.226 0.000 1.122 13 S HN 0.934 nan 8.310 nan 0.000 0.468 14 V N 3.205 122.928 119.914 -0.320 0.000 2.888 14 V HA 0.712 4.829 4.120 -0.006 0.000 0.309 14 V C -1.221 174.797 176.094 -0.126 0.000 1.114 14 V CA -0.682 61.476 62.300 -0.236 0.000 0.940 14 V CB 1.974 33.683 31.823 -0.190 0.000 1.021 14 V HN 0.979 nan 8.190 nan 0.000 0.426 15 K N 5.200 125.544 120.400 -0.093 0.000 2.274 15 K HA 0.663 4.979 4.320 -0.006 0.000 0.262 15 K C -1.859 174.729 176.600 -0.021 0.000 0.961 15 K CA -0.653 55.603 56.287 -0.051 0.000 0.833 15 K CB 1.590 34.061 32.500 -0.049 0.000 1.102 15 K HN 0.526 nan 8.250 nan 0.000 0.436 16 L N 2.941 124.160 121.223 -0.006 0.000 2.331 16 L HA 0.402 4.739 4.340 -0.006 0.000 0.275 16 L C 1.301 178.181 176.870 0.016 0.000 1.022 16 L CA 0.163 55.011 54.840 0.013 0.000 0.812 16 L CB 1.740 43.811 42.059 0.020 0.000 1.257 16 L HN 0.943 nan 8.230 nan 0.000 0.435 17 G N 1.319 110.132 108.800 0.023 0.000 2.598 17 G HA2 0.342 4.298 3.960 -0.006 0.000 0.215 17 G HA3 0.342 4.298 3.960 -0.006 0.000 0.215 17 G C 0.328 175.245 174.900 0.028 0.000 1.131 17 G CA 0.918 46.032 45.100 0.025 0.000 0.785 17 G HN 0.773 nan 8.290 nan 0.000 0.539 18 A N -1.552 121.282 122.820 0.024 0.000 2.610 18 A HA 0.604 4.920 4.320 -0.006 0.000 0.291 18 A C 0.716 178.309 177.584 0.015 0.000 1.086 18 A CA 0.480 52.530 52.037 0.022 0.000 0.677 18 A CB 0.391 19.399 19.000 0.015 0.000 1.278 18 A HN 0.364 nan 8.150 nan 0.000 0.414 19 T N -1.665 112.895 114.554 0.011 0.000 3.044 19 T HA 0.286 4.633 4.350 -0.006 0.000 0.250 19 T C 0.615 175.309 174.700 -0.010 0.000 1.081 19 T CA 0.580 62.689 62.100 0.016 0.000 1.040 19 T CB -0.246 68.638 68.868 0.025 0.000 0.962 19 T HN 1.000 nan 8.240 nan 0.000 0.506 20 R N -0.157 120.312 120.500 -0.051 0.000 2.764 20 R HA 0.719 5.055 4.340 -0.006 0.000 0.270 20 R C -2.255 173.974 176.300 -0.118 0.000 1.014 20 R CA -0.850 55.184 56.100 -0.110 0.000 0.904 20 R CB 1.362 31.566 30.300 -0.160 0.000 1.236 20 R HN 0.053 nan 8.270 nan 0.000 0.466 21 V N 2.232 122.054 119.914 -0.153 0.000 2.531 21 V HA 0.400 4.516 4.120 -0.006 0.000 0.301 21 V C -0.308 175.666 176.094 -0.199 0.000 1.034 21 V CA -0.994 61.220 62.300 -0.143 0.000 0.865 21 V CB 1.908 33.677 31.823 -0.090 0.000 0.995 21 V HN 0.561 nan 8.190 nan 0.000 0.424 22 I N 4.271 124.696 120.570 -0.241 0.000 2.304 22 I HA 0.283 4.449 4.170 -0.006 0.000 0.291 22 I C -0.461 175.432 176.117 -0.373 0.000 1.018 22 I CA -0.539 60.547 61.300 -0.357 0.000 1.260 22 I CB 0.694 38.402 38.000 -0.487 0.000 1.390 22 I HN 0.686 nan 8.210 nan 0.000 0.475 23 Y N 6.522 126.604 120.300 -0.364 0.000 2.594 23 Y HA 0.275 4.822 4.550 -0.006 0.000 0.342 23 Y C 0.209 175.902 175.900 -0.345 0.000 1.010 23 Y CA -0.419 57.570 58.100 -0.185 0.000 1.270 23 Y CB 0.089 38.602 38.460 0.088 0.000 1.125 23 Y HN 0.505 nan 8.280 nan 0.000 0.513 24 H N 4.274 123.256 119.070 -0.146 0.000 2.819 24 H HA 0.252 4.804 4.556 -0.005 0.000 0.303 24 H C 1.064 176.336 175.328 -0.094 0.000 1.058 24 H CA 0.341 56.297 56.048 -0.154 0.000 1.471 24 H CB 1.571 31.260 29.762 -0.122 0.000 1.480 24 H HN 0.908 nan 8.280 nan 0.000 0.517 25 A N 3.718 126.503 122.820 -0.058 0.000 1.892 25 A HA -0.211 4.106 4.320 -0.006 0.000 0.218 25 A C 2.592 180.288 177.584 0.186 0.000 1.188 25 A CA 1.880 53.983 52.037 0.109 0.000 0.631 25 A CB -1.156 17.849 19.000 0.009 0.000 0.822 25 A HN 0.868 nan 8.150 nan 0.000 0.447 26 G N -1.141 107.717 108.800 0.096 0.000 2.448 26 G HA2 0.068 4.024 3.960 -0.006 0.000 0.219 26 G HA3 0.068 4.024 3.960 -0.006 0.000 0.219 26 G C 1.104 176.040 174.900 0.060 0.000 1.127 26 G CA 1.634 46.778 45.100 0.074 0.000 0.766 26 G HN 0.845 nan 8.290 nan 0.000 0.552 30 A N -0.292 122.407 122.820 -0.201 0.000 2.435 30 A HA 1.024 5.341 4.320 -0.006 0.000 0.296 30 A C 0.192 177.772 177.584 -0.007 0.000 1.147 30 A CA 0.082 52.044 52.037 -0.125 0.000 0.775 30 A CB 1.846 20.773 19.000 -0.123 0.000 1.340 30 A HN 2.109 nan 8.150 nan 0.000 0.427 31 T N -1.695 112.856 114.554 -0.004 0.000 2.924 31 T HA 0.717 5.063 4.350 -0.006 0.000 0.291 31 T C -1.162 173.550 174.700 0.019 0.000 1.045 31 T CA -0.614 61.495 62.100 0.014 0.000 1.015 31 T CB 1.404 70.278 68.868 0.010 0.000 1.103 31 T HN 1.608 nan 8.240 nan 0.000 0.496 32 L N 1.358 122.598 121.223 0.027 0.000 2.543 32 L HA 0.670 5.006 4.340 -0.006 0.000 0.265 32 L C -0.276 176.617 176.870 0.038 0.000 0.945 32 L CA -0.305 54.553 54.840 0.031 0.000 0.869 32 L CB 2.157 44.237 42.059 0.034 0.000 1.294 32 L HN 0.979 nan 8.230 nan 0.000 0.405 33 S N 3.363 119.085 115.700 0.036 0.000 2.580 33 S HA 0.722 5.189 4.470 -0.006 0.000 0.274 33 S C -0.795 173.836 174.600 0.052 0.000 1.329 33 S CA -0.156 58.069 58.200 0.041 0.000 1.036 33 S CB 1.079 64.298 63.200 0.032 0.000 0.919 33 S HN 0.869 nan 8.310 nan 0.000 0.515 34 V N 3.908 123.866 119.914 0.073 0.000 2.709 34 V HA 0.785 4.902 4.120 -0.006 0.000 0.308 34 V C -0.877 175.252 176.094 0.059 0.000 1.062 34 V CA -0.244 62.100 62.300 0.073 0.000 0.901 34 V CB 2.243 34.140 31.823 0.123 0.000 1.003 34 V HN 0.991 nan 8.190 nan 0.000 0.425 35 S N 5.326 121.034 115.700 0.012 0.000 2.548 35 S HA 0.498 4.965 4.470 -0.006 0.000 0.286 35 S C -0.707 173.855 174.600 -0.063 0.000 1.098 35 S CA -0.699 57.494 58.200 -0.012 0.000 0.930 35 S CB 1.581 64.770 63.200 -0.019 0.000 1.070 35 S HN 0.892 nan 8.310 nan 0.000 0.480 36 N N 2.726 121.381 118.700 -0.076 0.000 2.546 36 N HA 0.254 4.991 4.740 -0.006 0.000 0.238 36 N C -2.038 173.381 175.510 -0.152 0.000 0.984 36 N CA -2.266 50.702 53.050 -0.136 0.000 0.935 36 N CB 1.170 39.585 38.487 -0.119 0.000 1.122 36 N HN 0.255 nan 8.380 nan 0.000 0.510 37 P HA -0.025 nan 4.420 nan 0.000 0.233 37 P C -0.214 176.964 177.300 -0.203 0.000 1.167 37 P CA 0.658 63.659 63.100 -0.164 0.000 0.770 37 P CB 0.417 32.022 31.700 -0.159 0.000 0.837 38 Q N 0.244 119.858 119.800 -0.310 0.000 2.354 38 Q HA 0.141 4.477 4.340 -0.006 0.000 0.244 38 Q C 1.040 176.811 176.000 -0.383 0.000 0.969 38 Q CA 0.108 55.629 55.803 -0.470 0.000 0.885 38 Q CB -0.055 28.131 28.738 -0.920 0.000 1.241 38 Q HN -0.164 nan 8.270 nan 0.000 0.461 39 N N 0.889 119.400 118.700 -0.316 0.000 2.421 39 N HA 0.020 4.757 4.740 -0.006 0.000 0.201 39 N C -1.508 174.005 175.510 0.004 0.000 1.198 39 N CA 0.111 53.100 53.050 -0.102 0.000 0.838 39 N CB 0.046 38.540 38.487 0.012 0.000 1.011 39 N HN 0.458 nan 8.380 nan 0.000 0.463 40 Y N -3.043 117.278 120.300 0.035 0.000 2.588 40 Y HA 0.717 5.263 4.550 -0.006 0.000 0.343 40 Y C -2.992 172.930 175.900 0.037 0.000 1.065 40 Y CA -3.234 54.887 58.100 0.035 0.000 1.038 40 Y CB 0.297 38.780 38.460 0.038 0.000 1.297 40 Y HN -0.180 nan 8.280 nan 0.000 0.467 41 P HA 0.357 nan 4.420 nan 0.000 0.275 41 P C -0.626 176.792 177.300 0.197 0.000 1.228 41 P CA -0.118 63.062 63.100 0.133 0.000 0.786 41 P CB 0.927 32.680 31.700 0.089 0.000 0.927 42 I N -1.054 119.571 120.570 0.092 0.000 2.892 42 I HA 0.555 4.721 4.170 -0.006 0.000 0.306 42 I C -1.025 175.081 176.117 -0.018 0.000 1.078 42 I CA -1.494 59.881 61.300 0.124 0.000 1.032 42 I CB 1.760 39.875 38.000 0.191 0.000 1.229 42 I HN 0.027 nan 8.210 nan 0.000 0.435 43 L N 4.124 125.345 121.223 -0.002 0.000 2.325 43 L HA 0.652 4.988 4.340 -0.006 0.000 0.279 43 L C -0.674 176.131 176.870 -0.108 0.000 1.054 43 L CA -1.048 53.740 54.840 -0.086 0.000 0.804 43 L CB 1.694 43.735 42.059 -0.030 0.000 1.200 43 L HN 0.394 nan 8.230 nan 0.000 0.436 44 V N 2.733 122.508 119.914 -0.232 0.000 2.483 44 V HA 0.327 4.444 4.120 -0.006 0.000 0.297 44 V C -0.393 175.696 176.094 -0.008 0.000 1.027 44 V CA -0.532 61.668 62.300 -0.167 0.000 0.855 44 V CB 1.652 33.251 31.823 -0.372 0.000 0.995 44 V HN 0.801 nan 8.190 nan 0.000 0.424 45 Q N 3.047 122.875 119.800 0.047 0.000 2.333 45 Q HA 0.600 4.937 4.340 -0.006 0.000 0.268 45 Q C -1.117 174.941 176.000 0.096 0.000 1.007 45 Q CA -0.314 55.538 55.803 0.083 0.000 0.810 45 Q CB 1.844 30.616 28.738 0.057 0.000 1.264 45 Q HN 0.727 nan 8.270 nan 0.000 0.452 46 S N 2.327 118.099 115.700 0.120 0.000 2.478 46 S HA 0.623 5.090 4.470 -0.006 0.000 0.312 46 S C -1.053 173.603 174.600 0.094 0.000 1.094 46 S CA -0.629 57.638 58.200 0.111 0.000 1.081 46 S CB 1.539 64.821 63.200 0.136 0.000 1.007 46 S HN 0.725 nan 8.310 nan 0.000 0.475 47 S N 1.299 117.049 115.700 0.082 0.000 2.661 47 S HA 0.855 5.321 4.470 -0.006 0.000 0.285 47 S C -1.120 173.529 174.600 0.081 0.000 1.138 47 S CA -0.840 57.407 58.200 0.077 0.000 0.855 47 S CB 1.283 64.522 63.200 0.064 0.000 1.136 47 S HN 0.403 nan 8.310 nan 0.000 0.484 48 V N 1.692 121.657 119.914 0.085 0.000 2.531 48 V HA 0.595 4.712 4.120 -0.006 0.000 0.301 48 V C -0.865 175.284 176.094 0.092 0.000 1.034 48 V CA -0.733 61.616 62.300 0.082 0.000 0.865 48 V CB 1.748 33.618 31.823 0.079 0.000 0.995 48 V HN 0.805 nan 8.190 nan 0.000 0.424 49 K N 2.532 122.999 120.400 0.113 0.000 2.156 49 K HA 0.828 5.144 4.320 -0.006 0.000 0.250 49 K C 0.256 176.942 176.600 0.144 0.000 0.955 49 K CA -0.429 55.932 56.287 0.123 0.000 0.855 49 K CB 2.325 34.899 32.500 0.124 0.000 1.101 49 K HN 0.780 nan 8.250 nan 0.000 0.434 50 A N 0.981 123.874 122.820 0.122 0.000 2.325 50 A HA 0.370 4.686 4.320 -0.006 0.000 0.260 50 A C 1.299 179.002 177.584 0.198 0.000 1.133 50 A CA 0.748 52.851 52.037 0.109 0.000 0.801 50 A CB -0.214 18.837 19.000 0.085 0.000 1.092 50 A HN 0.760 nan 8.150 nan 0.000 0.504 51 A N -0.154 122.758 122.820 0.152 0.000 2.019 51 A HA -0.132 4.185 4.320 -0.006 0.000 0.219 51 A C 1.461 179.237 177.584 0.320 0.000 1.164 51 A CA 2.001 54.187 52.037 0.248 0.000 0.644 51 A CB -0.766 18.331 19.000 0.163 0.000 0.805 51 A HN 0.909 nan 8.150 nan 0.000 0.449 52 D N -0.772 119.747 120.400 0.198 0.000 2.378 52 D HA -0.135 4.502 4.640 -0.006 0.000 0.222 52 D C 0.547 176.907 176.300 0.100 0.000 0.980 52 D CA 0.829 54.913 54.000 0.139 0.000 0.907 52 D CB -0.609 40.245 40.800 0.089 0.000 0.899 52 D HN 0.503 nan 8.370 nan 0.000 0.527 53 K N -1.581 118.896 120.400 0.130 0.000 3.160 53 K HA -0.183 4.134 4.320 -0.006 0.000 0.280 53 K C 0.517 177.115 176.600 -0.003 0.000 1.154 53 K CA 0.778 57.069 56.287 0.007 0.000 0.822 53 K CB -1.882 30.512 32.500 -0.176 0.000 1.239 53 K HN 0.168 nan 8.250 nan 0.000 0.489 54 S N -1.169 114.552 115.700 0.034 0.000 3.448 54 S HA 0.086 4.552 4.470 -0.006 0.000 0.254 54 S C 0.009 174.628 174.600 0.032 0.000 1.102 54 S CA -0.191 58.021 58.200 0.021 0.000 0.797 54 S CB 0.672 63.881 63.200 0.015 0.000 0.891 54 S HN 0.259 nan 8.310 nan 0.000 0.474 55 S N 4.340 120.065 115.700 0.043 0.000 2.549 55 S HA 0.283 4.750 4.470 -0.006 0.000 0.283 55 S C -2.587 172.043 174.600 0.049 0.000 1.320 55 S CA -0.575 57.649 58.200 0.041 0.000 1.058 55 S CB 0.340 63.565 63.200 0.041 0.000 0.882 55 S HN 0.308 nan 8.310 nan 0.000 0.498 56 P HA 0.336 nan 4.420 nan 0.000 0.279 56 P C -0.916 176.417 177.300 0.054 0.000 1.239 56 P CA -0.434 62.695 63.100 0.048 0.000 0.789 56 P CB 0.665 32.386 31.700 0.036 0.000 0.933 57 A N 4.914 127.784 122.820 0.083 0.000 2.264 57 A HA 0.558 4.875 4.320 -0.006 0.000 0.304 57 A C -1.920 175.727 177.584 0.106 0.000 1.100 57 A CA -1.700 50.408 52.037 0.118 0.000 0.839 57 A CB -0.310 18.793 19.000 0.172 0.000 1.121 57 A HN 0.433 nan 8.150 nan 0.000 0.496 58 P HA 0.254 nan 4.420 nan 0.000 0.228 58 P C -1.199 175.836 177.300 -0.442 0.000 1.748 58 P CA 0.607 63.592 63.100 -0.191 0.000 0.909 58 P CB -0.754 30.756 31.700 -0.316 0.000 1.882 59 F N -0.047 119.834 119.950 -0.115 0.000 2.601 59 F HA 0.434 4.958 4.527 -0.006 0.000 0.309 59 F C -0.157 175.621 175.800 -0.037 0.000 1.089 59 F CA -1.229 56.709 58.000 -0.104 0.000 0.940 59 F CB 1.784 40.708 39.000 -0.127 0.000 1.273 59 F HN -0.234 nan 8.300 nan 0.000 0.450 60 L N 2.300 123.621 121.223 0.163 0.000 2.333 60 L HA 0.745 5.081 4.340 -0.006 0.000 0.263 60 L C -0.768 176.183 176.870 0.134 0.000 1.014 60 L CA -1.172 53.738 54.840 0.117 0.000 0.820 60 L CB 2.173 44.270 42.059 0.062 0.000 1.352 60 L HN 0.287 nan 8.230 nan 0.000 0.421 61 V N 2.414 122.391 119.914 0.105 0.000 2.459 61 V HA 0.574 4.690 4.120 -0.006 0.000 0.295 61 V C -0.156 175.977 176.094 0.064 0.000 1.029 61 V CA -0.543 61.814 62.300 0.095 0.000 0.874 61 V CB 1.737 33.618 31.823 0.097 0.000 0.985 61 V HN 0.769 nan 8.190 nan 0.000 0.438 62 M N 7.677 127.301 119.600 0.040 0.000 2.181 62 M HA 0.547 5.023 4.480 -0.006 0.000 0.323 62 M C -2.779 173.478 176.300 -0.072 0.000 1.004 62 M CA -1.911 53.387 55.300 -0.005 0.000 0.941 62 M CB 2.623 35.222 32.600 -0.001 0.000 1.579 62 M HN 0.399 nan 8.290 nan 0.000 0.427 63 P HA 0.297 nan 4.420 nan 0.000 0.279 63 P C -2.598 174.726 177.300 0.040 0.000 1.239 63 P CA -1.170 61.870 63.100 -0.100 0.000 0.789 63 P CB 0.308 31.853 31.700 -0.258 0.000 0.933 64 P HA 0.057 nan 4.420 nan 0.000 0.225 64 P C 0.032 177.430 177.300 0.164 0.000 1.156 64 P CA 0.885 64.051 63.100 0.111 0.000 0.787 64 P CB 0.419 32.166 31.700 0.078 0.000 0.802 65 L N 0.036 121.383 121.223 0.206 0.000 2.614 65 L HA 0.524 4.860 4.340 -0.006 0.000 0.264 65 L C -1.226 175.846 176.870 0.337 0.000 0.940 65 L CA -1.244 53.733 54.840 0.229 0.000 0.903 65 L CB 1.155 43.290 42.059 0.126 0.000 1.306 65 L HN 0.001 nan 8.230 nan 0.000 0.410 66 F N 2.085 122.057 119.950 0.037 0.000 2.779 66 F HA 0.676 5.200 4.527 -0.006 0.000 0.316 66 F C -1.321 174.504 175.800 0.042 0.000 1.164 66 F CA -1.168 56.853 58.000 0.036 0.000 0.924 66 F CB 1.475 40.494 39.000 0.032 0.000 1.348 66 F HN 0.473 nan 8.300 nan 0.000 0.467 67 R N 2.466 122.934 120.500 -0.054 0.000 2.265 67 R HA 0.582 4.918 4.340 -0.006 0.000 0.328 67 R C -1.790 174.402 176.300 -0.179 0.000 0.969 67 R CA -0.650 55.347 56.100 -0.171 0.000 0.832 67 R CB 1.238 31.533 30.300 -0.008 0.000 1.139 67 R HN 0.893 nan 8.270 nan 0.000 0.457 68 L N 4.633 125.641 121.223 -0.358 0.000 2.265 68 L HA 0.258 4.594 4.340 -0.006 0.000 0.288 68 L C 0.077 176.925 176.870 -0.036 0.000 1.058 68 L CA -0.564 54.178 54.840 -0.164 0.000 0.809 68 L CB 1.214 43.115 42.059 -0.262 0.000 1.179 68 L HN 0.655 nan 8.230 nan 0.000 0.429 69 E N 2.771 122.991 120.200 0.032 0.000 2.408 69 E HA 0.126 4.472 4.350 -0.006 0.000 0.259 69 E C 0.142 176.744 176.600 0.003 0.000 1.110 69 E CA -0.227 56.191 56.400 0.030 0.000 0.929 69 E CB 0.663 30.390 29.700 0.045 0.000 0.971 69 E HN 0.652 nan 8.360 nan 0.000 0.438 70 A N 3.146 125.968 122.820 0.004 0.000 2.592 70 A HA -0.158 4.159 4.320 -0.006 0.000 0.250 70 A C 0.667 178.230 177.584 -0.034 0.000 1.017 70 A CA 0.511 52.529 52.037 -0.032 0.000 0.794 70 A CB -0.602 18.399 19.000 0.001 0.000 0.917 70 A HN 0.734 nan 8.150 nan 0.000 0.515 71 N N -0.501 118.159 118.700 -0.066 0.000 2.778 71 N HA -0.206 4.530 4.740 -0.006 0.000 0.249 71 N C 0.263 175.759 175.510 -0.023 0.000 1.069 71 N CA 1.673 54.694 53.050 -0.049 0.000 0.831 71 N CB -1.114 37.352 38.487 -0.034 0.000 1.142 71 N HN 1.027 nan 8.380 nan 0.000 0.573 72 Q N 0.795 120.589 119.800 -0.009 0.000 2.293 72 Q HA 0.203 4.539 4.340 -0.006 0.000 0.251 72 Q C -0.169 175.848 176.000 0.029 0.000 0.930 72 Q CA -0.080 55.736 55.803 0.022 0.000 0.893 72 Q CB 0.896 29.664 28.738 0.050 0.000 1.215 72 Q HN 0.147 nan 8.270 nan 0.000 0.425 73 Q N 2.366 122.189 119.800 0.038 0.000 2.312 73 Q HA 0.431 4.767 4.340 -0.006 0.000 0.263 73 Q C -1.841 174.199 176.000 0.067 0.000 0.995 73 Q CA -0.237 55.593 55.803 0.045 0.000 0.853 73 Q CB 2.159 30.912 28.738 0.025 0.000 1.300 73 Q HN 0.680 nan 8.270 nan 0.000 0.448 74 S N 2.784 118.539 115.700 0.092 0.000 2.564 74 S HA 0.459 4.926 4.470 -0.006 0.000 0.274 74 S C -1.478 173.157 174.600 0.058 0.000 1.124 74 S CA -0.519 57.732 58.200 0.086 0.000 0.869 74 S CB 1.519 64.825 63.200 0.177 0.000 1.105 74 S HN 0.599 nan 8.310 nan 0.000 0.472 75 Q N 2.838 122.644 119.800 0.009 0.000 2.290 75 Q HA 0.444 4.780 4.340 -0.006 0.000 0.259 75 Q C -0.791 175.190 176.000 -0.032 0.000 0.941 75 Q CA -0.295 55.508 55.803 0.000 0.000 0.912 75 Q CB 1.417 30.152 28.738 -0.005 0.000 1.244 75 Q HN 0.609 nan 8.270 nan 0.000 0.441 76 L N 2.645 123.868 121.223 0.000 0.000 2.334 76 L HA 0.482 4.818 4.340 -0.006 0.000 0.277 76 L C 0.484 177.360 176.870 0.011 0.000 1.075 76 L CA -0.725 54.113 54.840 -0.005 0.000 0.804 76 L CB 0.666 42.755 42.059 0.050 0.000 1.174 76 L HN 0.223 nan 8.230 nan 0.000 0.438 77 R N 3.418 123.925 120.500 0.011 0.000 2.445 77 R HA 0.625 4.961 4.340 -0.006 0.000 0.308 77 R C -0.856 175.496 176.300 0.087 0.000 0.961 77 R CA -0.645 55.478 56.100 0.039 0.000 0.862 77 R CB 2.022 32.337 30.300 0.024 0.000 1.144 77 R HN 0.539 nan 8.270 nan 0.000 0.447 78 I N 2.846 123.500 120.570 0.140 0.000 2.404 78 I HA 0.351 4.518 4.170 -0.006 0.000 0.293 78 I C -0.059 176.297 176.117 0.398 0.000 0.992 78 I CA -1.056 60.391 61.300 0.245 0.000 1.149 78 I CB 2.054 40.209 38.000 0.258 0.000 1.315 78 I HN 0.259 nan 8.210 nan 0.000 0.446 79 V N 3.034 123.175 119.914 0.378 0.000 2.638 79 V HA 0.570 4.687 4.120 -0.006 0.000 0.306 79 V C -0.312 175.869 176.094 0.146 0.000 1.052 79 V CA -0.979 61.534 62.300 0.355 0.000 0.885 79 V CB 1.650 33.576 31.823 0.172 0.000 0.999 79 V HN 0.803 nan 8.190 nan 0.000 0.424 80 R N 2.419 122.858 120.500 -0.102 0.000 2.442 80 R HA 0.385 4.722 4.340 -0.006 0.000 0.291 80 R C 1.165 177.198 176.300 -0.445 0.000 1.069 80 R CA 0.705 56.294 56.100 -0.852 0.000 1.022 80 R CB 1.384 31.045 30.300 -1.064 0.000 0.976 80 R HN 1.072 nan 8.270 nan 0.000 0.443 81 T N 0.162 114.423 114.554 -0.488 0.000 3.034 81 T HA 0.327 4.674 4.350 -0.006 0.000 0.248 81 T C 0.940 175.489 174.700 -0.253 0.000 1.040 81 T CA 0.361 62.306 62.100 -0.259 0.000 1.107 81 T CB 0.670 69.433 68.868 -0.177 0.000 0.932 81 T HN 0.655 nan 8.240 nan 0.000 0.474 82 G N 0.027 108.615 108.800 -0.352 0.000 2.818 82 G HA2 0.508 4.465 3.960 -0.006 0.000 0.109 82 G HA3 0.508 4.465 3.960 -0.006 0.000 0.109 82 G C 0.080 174.788 174.900 -0.321 0.000 1.206 82 G CA 0.060 44.999 45.100 -0.268 0.000 1.243 82 G HN 1.182 nan 8.290 nan 0.000 0.609 83 G N -0.540 108.127 108.800 -0.223 0.000 2.825 83 G HA2 0.244 4.201 3.960 -0.006 0.000 0.684 83 G HA3 0.244 4.201 3.960 -0.006 0.000 0.684 83 G C -0.693 174.098 174.900 -0.182 0.000 1.528 83 G CA 0.530 45.512 45.100 -0.196 0.000 0.963 83 G HN 1.249 nan 8.290 nan 0.000 0.577 84 D N 1.308 121.632 120.400 -0.127 0.000 2.485 84 D HA 0.490 5.126 4.640 -0.006 0.000 0.229 84 D C 1.002 177.249 176.300 -0.087 0.000 1.101 84 D CA -0.686 53.256 54.000 -0.097 0.000 0.906 84 D CB 0.127 40.894 40.800 -0.055 0.000 1.019 84 D HN 0.369 nan 8.370 nan 0.000 0.516 85 M N 3.922 123.446 119.600 -0.127 0.000 2.200 85 M HA 0.284 4.760 4.480 -0.006 0.000 0.355 85 M C -1.945 174.378 176.300 0.038 0.000 1.283 85 M CA -2.401 52.847 55.300 -0.087 0.000 1.124 85 M CB 0.085 32.529 32.600 -0.260 0.000 1.625 85 M HN 0.272 nan 8.290 nan 0.000 0.463 86 P HA 0.061 nan 4.420 nan 0.000 0.266 86 P C 0.651 178.025 177.300 0.124 0.000 1.193 86 P CA 0.194 63.345 63.100 0.084 0.000 0.770 86 P CB 0.051 31.803 31.700 0.087 0.000 0.836 87 T N -3.224 111.385 114.554 0.093 0.000 3.044 87 T HA -0.006 4.340 4.350 -0.006 0.000 0.250 87 T C 0.704 175.443 174.700 0.064 0.000 1.081 87 T CA 0.343 62.499 62.100 0.093 0.000 1.040 87 T CB -0.274 68.634 68.868 0.067 0.000 0.962 87 T HN 0.458 nan 8.240 nan 0.000 0.506 88 D N 1.308 121.748 120.400 0.067 0.000 2.469 88 D HA 0.100 4.736 4.640 -0.006 0.000 0.215 88 D C 0.625 176.981 176.300 0.093 0.000 1.154 88 D CA -0.523 53.520 54.000 0.072 0.000 0.832 88 D CB 0.264 41.112 40.800 0.080 0.000 1.008 88 D HN 0.647 nan 8.370 nan 0.000 0.506 89 R N -0.814 119.704 120.500 0.030 0.000 2.692 89 R HA 0.427 4.764 4.340 -0.006 0.000 0.269 89 R C -1.038 175.215 176.300 -0.080 0.000 1.030 89 R CA -0.799 55.239 56.100 -0.105 0.000 0.882 89 R CB 1.103 31.378 30.300 -0.040 0.000 1.250 89 R HN -0.213 nan 8.270 nan 0.000 0.465 90 E N 0.869 120.977 120.200 -0.154 0.000 2.392 90 E HA 0.196 4.543 4.350 -0.006 0.000 0.256 90 E C -0.577 176.175 176.600 0.253 0.000 1.145 90 E CA 0.016 56.450 56.400 0.057 0.000 0.929 90 E CB 1.067 30.848 29.700 0.134 0.000 0.998 90 E HN 0.427 nan 8.360 nan 0.000 0.442 91 T N 1.714 116.458 114.554 0.318 0.000 2.848 91 T HA 0.362 4.708 4.350 -0.006 0.000 0.285 91 T C -0.694 173.998 174.700 -0.014 0.000 0.995 91 T CA -0.625 61.631 62.100 0.260 0.000 0.970 91 T CB 0.724 69.700 68.868 0.180 0.000 0.976 91 T HN 0.245 nan 8.240 nan 0.000 0.441 92 L N 3.349 124.378 121.223 -0.324 0.000 2.289 92 L HA 0.646 4.983 4.340 -0.006 0.000 0.285 92 L C -0.542 176.023 176.870 -0.508 0.000 1.049 92 L CA -0.198 54.164 54.840 -0.797 0.000 0.804 92 L CB 1.167 42.244 42.059 -1.637 0.000 1.195 92 L HN 0.587 nan 8.230 nan 0.000 0.428 93 Q N 2.815 122.271 119.800 -0.573 0.000 2.587 93 Q HA 0.531 4.867 4.340 -0.006 0.000 0.293 93 Q C -1.964 173.717 176.000 -0.532 0.000 1.083 93 Q CA -0.142 55.422 55.803 -0.400 0.000 0.792 93 Q CB 1.933 30.433 28.738 -0.396 0.000 1.484 93 Q HN 0.557 nan 8.270 nan 0.000 0.446 94 W N 0.371 121.570 121.300 -0.168 0.000 2.600 94 W HA 0.636 5.293 4.660 -0.005 0.000 0.325 94 W C -0.960 175.498 176.519 -0.103 0.000 1.034 94 W CA -0.846 56.421 57.345 -0.129 0.000 1.226 94 W CB 1.518 30.932 29.460 -0.077 0.000 1.379 94 W HN 0.304 nan 8.180 nan 0.000 0.466 95 V N 5.192 125.177 119.914 0.118 0.000 2.383 95 V HA 0.539 4.656 4.120 -0.006 0.000 0.275 95 V C -0.689 175.478 176.094 0.120 0.000 1.036 95 V CA -0.344 62.005 62.300 0.081 0.000 0.889 95 V CB 0.042 31.877 31.823 0.021 0.000 0.985 95 V HN 0.691 nan 8.190 nan 0.000 0.459 96 c N 7.975 126.636 118.600 0.101 0.000 2.345 96 c HA 0.606 5.172 4.570 -0.006 0.000 0.323 96 c C -0.332 173.799 174.090 0.070 0.000 1.276 96 c CA -0.961 55.415 56.329 0.079 0.000 1.543 96 c CB 0.840 43.381 42.510 0.051 0.000 2.211 96 c HN 0.696 nan 8.230 nan 0.000 0.493 97 I N 3.689 124.296 120.570 0.063 0.000 2.354 97 I HA 0.361 4.527 4.170 -0.006 0.000 0.286 97 I C 0.152 176.300 176.117 0.052 0.000 1.007 97 I CA -0.263 61.076 61.300 0.065 0.000 1.167 97 I CB 0.809 38.846 38.000 0.062 0.000 1.320 97 I HN 0.681 nan 8.210 nan 0.000 0.458 98 K N 5.444 125.877 120.400 0.055 0.000 2.183 98 K HA 0.764 5.081 4.320 -0.006 0.000 0.274 98 K C -0.879 175.763 176.600 0.070 0.000 1.009 98 K CA -0.374 55.948 56.287 0.058 0.000 0.888 98 K CB 1.572 34.101 32.500 0.048 0.000 1.078 98 K HN 0.737 nan 8.250 nan 0.000 0.459 99 A N 3.551 126.444 122.820 0.120 0.000 2.355 99 A HA 0.622 4.939 4.320 -0.006 0.000 0.317 99 A C -1.377 176.400 177.584 0.320 0.000 1.094 99 A CA -0.720 51.432 52.037 0.192 0.000 0.764 99 A CB 1.686 20.775 19.000 0.148 0.000 1.230 99 A HN 0.455 nan 8.150 nan 0.000 0.448 100 V N 4.468 124.519 119.914 0.228 0.000 2.623 100 V HA 0.517 4.633 4.120 -0.006 0.000 0.304 100 V C -2.321 173.778 176.094 0.008 0.000 1.054 100 V CA -1.350 60.969 62.300 0.031 0.000 0.882 100 V CB 2.233 34.050 31.823 -0.009 0.000 1.002 100 V HN 0.886 nan 8.190 nan 0.000 0.424 101 P HA 0.412 nan 4.420 nan 0.000 0.277 101 P C -2.778 174.464 177.300 -0.097 0.000 1.271 101 P CA -1.707 61.327 63.100 -0.111 0.000 0.795 101 P CB 0.085 31.534 31.700 -0.417 0.000 1.101 102 P HA 0.116 nan 4.420 nan 0.000 0.271 102 P C 0.123 177.322 177.300 -0.169 0.000 1.233 102 P CA 0.151 63.178 63.100 -0.123 0.000 0.789 102 P CB 0.140 31.751 31.700 -0.148 0.000 0.951 103 E N 1.107 121.230 120.200 -0.128 0.000 2.398 103 E HA 0.088 4.434 4.350 -0.006 0.000 0.263 103 E C 0.172 176.686 176.600 -0.144 0.000 1.046 103 E CA 0.025 56.352 56.400 -0.122 0.000 0.908 103 E CB 0.102 29.751 29.700 -0.086 0.000 0.963 103 E HN 0.331 nan 8.360 nan 0.000 0.431 104 N N 1.702 120.320 118.700 -0.136 0.000 2.453 104 N HA 0.003 4.739 4.740 -0.006 0.000 0.253 104 N C -0.046 175.403 175.510 -0.102 0.000 1.252 104 N CA 0.143 53.112 53.050 -0.135 0.000 0.917 104 N CB 0.484 38.906 38.487 -0.108 0.000 1.117 104 N HN 0.329 nan 8.380 nan 0.000 0.442 105 E N 0.983 121.123 120.200 -0.099 0.000 2.338 105 E HA 0.249 4.595 4.350 -0.006 0.000 0.272 105 E C -1.633 174.936 176.600 -0.053 0.000 1.029 105 E CA -1.067 55.291 56.400 -0.069 0.000 0.872 105 E CB 0.468 30.130 29.700 -0.064 0.000 1.015 105 E HN 0.414 nan 8.360 nan 0.000 0.417 114 A N 0.573 123.389 122.820 -0.006 0.000 2.260 114 A HA 0.789 5.105 4.320 -0.006 0.000 0.314 114 A C 0.351 177.931 177.584 -0.008 0.000 1.257 114 A CA 0.542 52.575 52.037 -0.007 0.000 0.871 114 A CB 0.307 19.303 19.000 -0.007 0.000 1.166 114 A HN 1.822 nan 8.150 nan 0.000 0.522 115 T N 0.538 115.086 114.554 -0.009 0.000 2.924 115 T HA 0.744 5.090 4.350 -0.006 0.000 0.291 115 T C -0.426 174.267 174.700 -0.012 0.000 1.045 115 T CA -0.716 61.378 62.100 -0.010 0.000 1.015 115 T CB 0.874 69.736 68.868 -0.010 0.000 1.103 115 T HN 0.411 nan 8.240 nan 0.000 0.496 116 L N 1.615 122.830 121.223 -0.012 0.000 2.325 116 L HA 0.583 4.920 4.340 -0.006 0.000 0.278 116 L C -0.520 176.339 176.870 -0.019 0.000 1.023 116 L CA -0.928 53.904 54.840 -0.015 0.000 0.811 116 L CB 1.509 43.560 42.059 -0.013 0.000 1.249 116 L HN 0.762 nan 8.230 nan 0.000 0.431 117 D N 3.018 123.403 120.400 -0.024 0.000 2.472 117 D HA 0.357 4.994 4.640 -0.006 0.000 0.234 117 D C -1.088 175.191 176.300 -0.036 0.000 1.088 117 D CA -0.362 53.619 54.000 -0.032 0.000 0.882 117 D CB 0.841 41.619 40.800 -0.036 0.000 1.037 117 D HN 0.041 nan 8.370 nan 0.000 0.520 118 L N 3.720 124.924 121.223 -0.033 0.000 2.292 118 L HA 0.539 4.876 4.340 -0.006 0.000 0.284 118 L C 0.201 177.042 176.870 -0.048 0.000 1.065 118 L CA -0.265 54.557 54.840 -0.031 0.000 0.806 118 L CB 0.654 42.703 42.059 -0.017 0.000 1.175 118 L HN 0.520 nan 8.230 nan 0.000 0.431 119 N N 2.364 121.028 118.700 -0.060 0.000 2.610 119 N HA 0.751 5.487 4.740 -0.006 0.000 0.264 119 N C -1.721 173.728 175.510 -0.100 0.000 1.348 119 N CA -0.663 52.327 53.050 -0.100 0.000 0.819 119 N CB 1.936 40.346 38.487 -0.128 0.000 1.521 119 N HN 0.366 nan 8.380 nan 0.000 0.497 120 L N 0.457 121.580 121.223 -0.167 0.000 2.376 120 L HA 0.613 4.949 4.340 -0.006 0.000 0.258 120 L C -0.808 175.941 176.870 -0.201 0.000 1.013 120 L CA -0.703 54.066 54.840 -0.118 0.000 0.822 120 L CB 2.093 44.147 42.059 -0.008 0.000 1.388 120 L HN 0.434 nan 8.230 nan 0.000 0.413 121 S N 2.033 117.697 115.700 -0.060 0.000 2.571 121 S HA 0.791 5.258 4.470 -0.006 0.000 0.284 121 S C -1.018 173.642 174.600 0.100 0.000 1.128 121 S CA -0.603 57.593 58.200 -0.005 0.000 0.970 121 S CB 1.188 64.378 63.200 -0.018 0.000 1.039 121 S HN 0.522 nan 8.310 nan 0.000 0.485 122 I N 1.688 122.376 120.570 0.198 0.000 2.785 122 I HA 0.677 4.844 4.170 -0.006 0.000 0.302 122 I C -1.162 175.013 176.117 0.097 0.000 1.069 122 I CA -0.926 60.464 61.300 0.150 0.000 1.045 122 I CB 2.411 40.520 38.000 0.180 0.000 1.236 122 I HN 0.540 nan 8.210 nan 0.000 0.429 123 N N 4.025 122.755 118.700 0.050 0.000 2.461 123 N HA 0.506 5.243 4.740 -0.006 0.000 0.284 123 N C -1.153 174.366 175.510 0.014 0.000 1.049 123 N CA -0.500 52.567 53.050 0.028 0.000 0.889 123 N CB 2.441 40.932 38.487 0.007 0.000 1.365 123 N HN 0.827 nan 8.380 nan 0.000 0.499 124 A N 2.026 124.859 122.820 0.022 0.000 2.280 124 A HA 0.478 4.794 4.320 -0.006 0.000 0.320 124 A C -0.137 177.474 177.584 0.045 0.000 1.366 124 A CA -0.430 51.621 52.037 0.024 0.000 0.938 124 A CB -0.067 18.945 19.000 0.019 0.000 1.157 124 A HN 0.711 nan 8.150 nan 0.000 0.536 125 c N 2.483 121.112 118.600 0.049 0.000 2.303 125 c HA 0.650 5.217 4.570 -0.006 0.000 0.326 125 c C -0.262 173.986 174.090 0.262 0.000 1.285 125 c CA -0.599 55.803 56.329 0.122 0.000 1.675 125 c CB 0.440 42.958 42.510 0.013 0.000 2.289 125 c HN 0.808 nan 8.230 nan 0.000 0.512 126 D N 1.313 121.878 120.400 0.275 0.000 2.342 126 D HA 0.309 4.945 4.640 -0.006 0.000 0.243 126 D C -0.424 175.930 176.300 0.090 0.000 1.019 126 D CA -0.480 53.635 54.000 0.192 0.000 0.864 126 D CB 1.143 41.975 40.800 0.054 0.000 1.315 126 D HN 0.407 nan 8.370 nan 0.000 0.468 127 K N 0.919 121.177 120.400 -0.237 0.000 2.447 127 K HA 0.155 4.472 4.320 -0.006 0.000 0.281 127 K C -0.283 176.059 176.600 -0.430 0.000 1.031 127 K CA -0.300 55.577 56.287 -0.684 0.000 1.019 127 K CB 0.564 32.570 32.500 -0.823 0.000 0.918 127 K HN 0.177 nan 8.250 nan 0.000 0.476 128 L N 6.045 126.983 121.223 -0.476 0.000 2.283 128 L HA 0.359 4.696 4.340 -0.006 0.000 0.281 128 L C -1.040 175.551 176.870 -0.466 0.000 1.033 128 L CA -0.125 54.476 54.840 -0.398 0.000 0.848 128 L CB 0.459 42.279 42.059 -0.400 0.000 1.226 128 L HN 0.502 nan 8.230 nan 0.000 0.429 129 I N 5.217 125.566 120.570 -0.367 0.000 2.312 129 I HA 0.224 4.391 4.170 -0.006 0.000 0.290 129 I C -0.683 175.349 176.117 -0.142 0.000 1.008 129 I CA -0.530 60.578 61.300 -0.319 0.000 1.226 129 I CB 1.018 38.831 38.000 -0.312 0.000 1.371 129 I HN 0.504 nan 8.210 nan 0.000 0.468 130 F N 7.336 127.170 119.950 -0.194 0.000 2.421 130 F HA 0.372 4.897 4.527 -0.005 0.000 0.358 130 F C 0.438 176.240 175.800 0.004 0.000 1.115 130 F CA -0.345 57.634 58.000 -0.034 0.000 1.160 130 F CB 0.461 39.483 39.000 0.037 0.000 1.123 130 F HN 0.384 nan 8.300 nan 0.000 0.508 131 R N 8.294 128.434 120.500 -0.600 0.000 2.275 131 R HA 0.431 4.767 4.340 -0.006 0.000 0.326 131 R C -2.673 173.305 176.300 -0.537 0.000 0.973 131 R CA -2.077 53.779 56.100 -0.407 0.000 0.854 131 R CB 0.822 31.009 30.300 -0.188 0.000 1.156 131 R HN 0.377 nan 8.270 nan 0.000 0.487 132 P HA -0.031 nan 4.420 nan 0.000 0.269 132 P C -0.289 176.956 177.300 -0.092 0.000 1.217 132 P CA 0.095 63.090 63.100 -0.175 0.000 0.783 132 P CB 0.755 32.457 31.700 0.003 0.000 0.898 133 D N 1.265 121.650 120.400 -0.024 0.000 2.144 133 D HA -0.138 4.499 4.640 -0.006 0.000 0.199 133 D C 1.822 178.126 176.300 0.007 0.000 0.984 133 D CA 1.469 55.471 54.000 0.004 0.000 0.834 133 D CB -0.244 40.572 40.800 0.026 0.000 0.955 133 D HN 0.355 nan 8.370 nan 0.000 0.465 134 A N -0.249 122.574 122.820 0.006 0.000 2.168 134 A HA 0.053 4.369 4.320 -0.006 0.000 0.215 134 A C 0.798 178.375 177.584 -0.012 0.000 1.152 134 A CA 0.295 52.336 52.037 0.007 0.000 0.716 134 A CB 0.142 19.151 19.000 0.015 0.000 0.794 134 A HN 0.094 nan 8.150 nan 0.000 0.465 135 V N 3.030 122.914 119.914 -0.050 0.000 2.322 135 V HA 0.157 4.273 4.120 -0.006 0.000 0.258 135 V C -0.289 175.805 176.094 -0.000 0.000 1.074 135 V CA -0.532 61.694 62.300 -0.123 0.000 0.909 135 V CB 0.349 31.980 31.823 -0.320 0.000 1.090 135 V HN 0.278 nan 8.190 nan 0.000 0.486 136 K N 3.183 123.632 120.400 0.081 0.000 2.098 136 K HA 0.753 5.069 4.320 -0.006 0.000 0.261 136 K C 0.742 177.514 176.600 0.286 0.000 0.987 136 K CA 0.363 56.740 56.287 0.150 0.000 0.916 136 K CB 1.582 34.141 32.500 0.100 0.000 1.039 136 K HN 0.882 nan 8.250 nan 0.000 0.455 137 G N 0.837 109.764 108.800 0.212 0.000 2.642 137 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.231 137 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.231 137 G C -0.404 174.587 174.900 0.153 0.000 1.338 137 G CA -0.072 45.131 45.100 0.171 0.000 0.883 137 G HN 0.926 nan 8.290 nan 0.000 0.570 138 T N -2.812 111.666 114.554 -0.127 0.000 2.887 138 T HA 0.758 5.104 4.350 -0.006 0.000 0.292 138 T C -1.802 172.299 174.700 -0.999 0.000 1.087 138 T CA -0.685 61.169 62.100 -0.410 0.000 1.009 138 T CB 2.564 71.350 68.868 -0.135 0.000 1.203 138 T HN 0.347 nan 8.240 nan 0.000 0.518 139 P HA -0.072 nan 4.420 nan 0.000 0.216 139 P C 1.444 178.512 177.300 -0.387 0.000 1.153 139 P CA 0.979 63.548 63.100 -0.885 0.000 0.848 139 P CB 0.071 31.508 31.700 -0.439 0.000 0.787 140 E N 0.119 120.195 120.200 -0.206 0.000 2.209 140 E HA -0.252 4.095 4.350 -0.006 0.000 0.196 140 E C 0.990 177.628 176.600 0.062 0.000 0.993 140 E CA 1.244 57.636 56.400 -0.012 0.000 0.819 140 E CB -0.530 29.189 29.700 0.033 0.000 0.745 140 E HN 0.180 nan 8.360 nan 0.000 0.477 141 D N 0.356 120.735 120.400 -0.035 0.000 2.178 141 D HA -0.126 4.511 4.640 -0.006 0.000 0.201 141 D C 1.782 178.107 176.300 0.042 0.000 0.980 141 D CA 1.709 55.730 54.000 0.036 0.000 0.842 141 D CB 0.330 41.131 40.800 0.001 0.000 0.948 141 D HN 0.350 nan 8.370 nan 0.000 0.472 142 V N -3.177 116.706 119.914 -0.052 0.000 3.346 142 V HA 0.528 4.645 4.120 -0.006 0.000 0.309 142 V C 1.677 177.713 176.094 -0.096 0.000 1.457 142 V CA 0.250 62.540 62.300 -0.016 0.000 1.069 142 V CB 0.229 32.085 31.823 0.056 0.000 0.944 142 V HN -0.008 nan 8.190 nan 0.000 0.449 143 A N 1.554 124.215 122.820 -0.265 0.000 2.121 143 A HA 0.173 4.490 4.320 -0.006 0.000 0.218 143 A C 2.158 179.443 177.584 -0.498 0.000 1.154 143 A CA 1.506 53.304 52.037 -0.399 0.000 0.679 143 A CB -0.886 17.801 19.000 -0.522 0.000 0.795 143 A HN 0.794 nan 8.150 nan 0.000 0.458 144 G N -0.235 108.196 108.800 -0.615 0.000 2.535 144 G HA2 -0.190 3.766 3.960 -0.006 0.000 0.218 144 G HA3 -0.190 3.766 3.960 -0.006 0.000 0.218 144 G C 1.082 176.154 174.900 0.287 0.000 1.122 144 G CA 0.782 45.858 45.100 -0.041 0.000 0.769 144 G HN 0.516 nan 8.290 nan 0.000 0.549 145 N N 0.075 118.864 118.700 0.149 0.000 2.398 145 N HA 0.124 4.861 4.740 -0.006 0.000 0.188 145 N C 0.705 176.262 175.510 0.078 0.000 1.122 145 N CA -0.119 53.022 53.050 0.150 0.000 0.866 145 N CB 0.076 38.620 38.487 0.095 0.000 0.970 145 N HN 0.268 nan 8.380 nan 0.000 0.462 146 L N 1.488 122.721 121.223 0.018 0.000 2.525 146 L HA 0.047 4.383 4.340 -0.006 0.000 0.278 146 L C 0.641 177.238 176.870 -0.455 0.000 1.218 146 L CA 0.417 55.045 54.840 -0.353 0.000 0.878 146 L CB 0.358 42.006 42.059 -0.685 0.000 1.127 146 L HN -0.094 nan 8.230 nan 0.000 0.492 147 R N 2.284 122.408 120.500 -0.627 0.000 2.604 147 R HA 0.490 4.827 4.340 -0.006 0.000 0.287 147 R C -1.579 174.134 176.300 -0.979 0.000 0.970 147 R CA -0.562 55.222 56.100 -0.527 0.000 0.946 147 R CB 1.576 31.805 30.300 -0.118 0.000 1.127 147 R HN 0.407 nan 8.270 nan 0.000 0.473 148 W N 1.399 122.274 121.300 -0.708 0.000 2.683 148 W HA 0.503 5.159 4.660 -0.007 0.000 0.329 148 W C -1.082 175.347 176.519 -0.150 0.000 1.037 148 W CA -0.613 56.428 57.345 -0.507 0.000 1.232 148 W CB 1.708 30.742 29.460 -0.711 0.000 1.390 148 W HN 0.096 nan 8.180 nan 0.000 0.465 149 V N 2.472 122.434 119.914 0.080 0.000 2.483 149 V HA 0.266 4.383 4.120 -0.006 0.000 0.297 149 V C -0.336 175.813 176.094 0.092 0.000 1.027 149 V CA -1.217 61.140 62.300 0.096 0.000 0.855 149 V CB 1.709 33.553 31.823 0.035 0.000 0.995 149 V HN 0.543 nan 8.190 nan 0.000 0.424 150 E N 2.879 123.149 120.200 0.117 0.000 2.229 150 E HA 0.509 4.855 4.350 -0.006 0.000 0.283 150 E C -0.911 175.730 176.600 0.068 0.000 1.030 150 E CA -0.203 56.254 56.400 0.095 0.000 0.836 150 E CB 1.025 30.805 29.700 0.132 0.000 1.068 150 E HN 0.717 nan 8.360 nan 0.000 0.401 151 T N 3.750 118.330 114.554 0.043 0.000 2.906 151 T HA 0.518 4.865 4.350 -0.006 0.000 0.302 151 T C 0.178 174.893 174.700 0.025 0.000 1.002 151 T CA -0.124 61.997 62.100 0.034 0.000 0.988 151 T CB 1.305 70.187 68.868 0.022 0.000 0.972 151 T HN 0.890 nan 8.240 nan 0.000 0.447 152 G N 4.538 113.357 108.800 0.032 0.000 2.574 152 G HA2 -0.340 3.616 3.960 -0.006 0.000 0.286 152 G HA3 -0.340 3.616 3.960 -0.006 0.000 0.286 152 G C 0.627 175.533 174.900 0.010 0.000 1.212 152 G CA 0.410 45.524 45.100 0.024 0.000 0.979 152 G HN 0.931 nan 8.290 nan 0.000 0.557 153 N N 1.091 119.789 118.700 -0.004 0.000 2.362 153 N HA 0.167 4.904 4.740 -0.006 0.000 0.204 153 N C 0.194 175.687 175.510 -0.028 0.000 1.166 153 N CA 0.639 53.673 53.050 -0.026 0.000 0.831 153 N CB 0.372 38.848 38.487 -0.019 0.000 1.008 153 N HN 0.545 nan 8.380 nan 0.000 0.472 154 K N 0.544 120.934 120.400 -0.015 0.000 2.259 154 K HA 0.363 4.679 4.320 -0.006 0.000 0.252 154 K C -1.047 175.554 176.600 0.002 0.000 0.936 154 K CA -0.612 55.669 56.287 -0.010 0.000 0.810 154 K CB 2.650 35.144 32.500 -0.009 0.000 1.143 154 K HN 0.067 nan 8.250 nan 0.000 0.427 155 L N 2.533 123.765 121.223 0.014 0.000 2.298 155 L HA 0.328 4.665 4.340 -0.006 0.000 0.284 155 L C -0.287 176.596 176.870 0.022 0.000 1.013 155 L CA -0.597 54.275 54.840 0.053 0.000 0.824 155 L CB 1.147 43.270 42.059 0.107 0.000 1.221 155 L HN 0.500 nan 8.230 nan 0.000 0.418 156 K N 4.297 124.688 120.400 -0.015 0.000 2.201 156 K HA 0.358 4.674 4.320 -0.006 0.000 0.278 156 K C -1.274 175.172 176.600 -0.258 0.000 1.027 156 K CA -0.395 55.828 56.287 -0.106 0.000 0.909 156 K CB 1.836 34.282 32.500 -0.090 0.000 1.062 156 K HN 0.422 nan 8.250 nan 0.000 0.465 157 V N 4.842 124.500 119.914 -0.427 0.000 2.417 157 V HA 0.302 4.419 4.120 -0.006 0.000 0.291 157 V C -1.110 174.630 176.094 -0.589 0.000 1.024 157 V CA -0.482 61.302 62.300 -0.859 0.000 0.861 157 V CB 1.423 32.466 31.823 -1.300 0.000 0.985 157 V HN 0.873 nan 8.190 nan 0.000 0.436 158 E N 4.999 124.850 120.200 -0.581 0.000 2.156 158 E HA 0.332 4.679 4.350 -0.006 0.000 0.279 158 E C -0.890 175.492 176.600 -0.363 0.000 0.965 158 E CA -0.480 55.707 56.400 -0.356 0.000 0.789 158 E CB 1.331 30.889 29.700 -0.236 0.000 1.098 158 E HN 0.643 nan 8.360 nan 0.000 0.397 159 N N 4.092 122.637 118.700 -0.258 0.000 2.558 159 N HA 0.162 4.898 4.740 -0.006 0.000 0.242 159 N C -2.132 173.317 175.510 -0.103 0.000 0.979 159 N CA -2.441 50.481 53.050 -0.213 0.000 0.931 159 N CB 1.003 39.354 38.487 -0.226 0.000 1.122 159 N HN 0.214 nan 8.380 nan 0.000 0.508 160 P HA 0.060 nan 4.420 nan 0.000 0.253 160 P C -0.134 177.260 177.300 0.157 0.000 1.260 160 P CA 0.172 63.338 63.100 0.110 0.000 0.800 160 P CB -0.090 31.657 31.700 0.079 0.000 1.162 161 T N -3.002 111.502 114.554 -0.083 0.000 2.944 161 T HA 0.432 4.779 4.350 -0.006 0.000 0.284 161 T C -2.151 172.076 174.700 -0.789 0.000 1.010 161 T CA -2.280 59.720 62.100 -0.166 0.000 1.025 161 T CB 1.734 70.634 68.868 0.053 0.000 1.079 161 T HN -0.232 nan 8.240 nan 0.000 0.516 162 P HA 0.217 nan 4.420 nan 0.000 0.249 162 P C -0.615 176.169 177.300 -0.861 0.000 1.241 162 P CA -0.062 62.408 63.100 -1.050 0.000 0.781 162 P CB -0.389 30.935 31.700 -0.627 0.000 1.088 163 F N -1.045 118.665 119.950 -0.399 0.000 2.507 163 F HA 0.379 4.902 4.527 -0.005 0.000 0.327 163 F C 0.885 176.501 175.800 -0.306 0.000 1.068 163 F CA -1.317 56.533 58.000 -0.250 0.000 0.965 163 F CB 0.559 39.479 39.000 -0.133 0.000 1.192 163 F HN -0.263 nan 8.300 nan 0.000 0.476 164 Y N 2.638 122.948 120.300 0.016 0.000 2.526 164 Y HA 0.161 4.707 4.550 -0.006 0.000 0.330 164 Y C 0.350 176.252 175.900 0.004 0.000 1.156 164 Y CA -0.104 57.974 58.100 -0.037 0.000 1.419 164 Y CB 0.335 38.690 38.460 -0.175 0.000 1.250 164 Y HN 0.193 nan 8.280 nan 0.000 0.540 165 M N 4.589 124.266 119.600 0.129 0.000 2.047 165 M HA 0.194 4.671 4.480 -0.006 0.000 0.342 165 M C -0.820 175.564 176.300 0.140 0.000 1.058 165 M CA -0.378 54.972 55.300 0.084 0.000 0.991 165 M CB 0.710 33.313 32.600 0.004 0.000 1.474 165 M HN 0.589 nan 8.290 nan 0.000 0.419 166 N N 4.065 122.836 118.700 0.119 0.000 2.678 166 N HA 0.225 4.962 4.740 -0.006 0.000 0.231 166 N C -0.761 174.829 175.510 0.133 0.000 1.038 166 N CA -0.544 52.586 53.050 0.133 0.000 0.932 166 N CB 1.180 39.703 38.487 0.060 0.000 1.176 166 N HN 0.409 nan 8.380 nan 0.000 0.511 167 L N 1.638 122.956 121.223 0.158 0.000 2.455 167 L HA 0.091 4.427 4.340 -0.006 0.000 0.272 167 L C 1.486 178.446 176.870 0.151 0.000 1.174 167 L CA 0.237 55.185 54.840 0.180 0.000 0.869 167 L CB 0.467 42.636 42.059 0.184 0.000 1.130 167 L HN 0.498 nan 8.230 nan 0.000 0.474 168 A N 2.568 125.476 122.820 0.147 0.000 2.044 168 A HA 0.263 4.579 4.320 -0.006 0.000 0.213 168 A C 0.847 178.495 177.584 0.107 0.000 1.169 168 A CA 0.743 52.845 52.037 0.109 0.000 0.724 168 A CB 0.201 19.253 19.000 0.088 0.000 0.840 168 A HN 0.624 nan 8.150 nan 0.000 0.463 169 S N -1.061 114.721 115.700 0.138 0.000 2.563 169 S HA 0.517 4.983 4.470 -0.006 0.000 0.279 169 S C -1.844 172.853 174.600 0.161 0.000 1.155 169 S CA -0.388 57.883 58.200 0.118 0.000 0.928 169 S CB 1.277 64.528 63.200 0.085 0.000 1.107 169 S HN 0.473 nan 8.310 nan 0.000 0.462 170 V N 3.868 123.851 119.914 0.116 0.000 2.623 170 V HA 0.748 4.865 4.120 -0.006 0.000 0.304 170 V C -0.089 176.018 176.094 0.022 0.000 1.054 170 V CA -0.518 61.828 62.300 0.078 0.000 0.882 170 V CB 1.789 33.650 31.823 0.063 0.000 1.002 170 V HN 1.013 nan 8.190 nan 0.000 0.424 171 T N 1.159 115.711 114.554 -0.003 0.000 2.863 171 T HA 0.800 5.146 4.350 -0.006 0.000 0.285 171 T C -0.907 173.778 174.700 -0.025 0.000 1.009 171 T CA -0.773 61.325 62.100 -0.003 0.000 0.989 171 T CB 1.861 70.740 68.868 0.018 0.000 1.004 171 T HN 0.337 nan 8.240 nan 0.000 0.455 172 V N 2.611 122.518 119.914 -0.011 0.000 2.350 172 V HA 0.662 4.779 4.120 -0.006 0.000 0.285 172 V C 1.232 177.352 176.094 0.043 0.000 1.014 172 V CA -0.038 62.265 62.300 0.005 0.000 0.831 172 V CB 0.438 32.255 31.823 -0.010 0.000 1.000 172 V HN 1.510 nan 8.190 nan 0.000 0.433 173 G N 3.743 112.579 108.800 0.059 0.000 2.273 173 G HA2 0.033 3.990 3.960 -0.006 0.000 0.280 173 G HA3 0.033 3.990 3.960 -0.006 0.000 0.280 173 G C 1.196 176.123 174.900 0.045 0.000 1.047 173 G CA 0.753 45.890 45.100 0.061 0.000 0.869 173 G HN 2.208 nan 8.290 nan 0.000 0.502 174 G N -1.287 107.536 108.800 0.039 0.000 2.267 174 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.257 174 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.257 174 G C 0.472 175.388 174.900 0.026 0.000 0.998 174 G CA 1.069 46.188 45.100 0.032 0.000 0.620 174 G HN 1.042 nan 8.290 nan 0.000 0.529 175 K N 2.005 122.420 120.400 0.025 0.000 2.316 175 K HA 0.401 4.717 4.320 -0.006 0.000 0.289 175 K C -2.399 174.210 176.600 0.015 0.000 1.070 175 K CA -1.675 54.623 56.287 0.019 0.000 0.928 175 K CB 1.130 33.641 32.500 0.019 0.000 1.039 175 K HN 0.121 nan 8.250 nan 0.000 0.480 176 P HA 0.034 nan 4.420 nan 0.000 0.269 176 P C -0.353 176.958 177.300 0.018 0.000 1.209 176 P CA 0.093 63.206 63.100 0.020 0.000 0.776 176 P CB 0.550 32.264 31.700 0.024 0.000 0.876 177 I N 2.014 122.597 120.570 0.023 0.000 2.396 177 I HA 0.240 4.406 4.170 -0.006 0.000 0.292 177 I C 1.070 177.206 176.117 0.033 0.000 0.999 177 I CA -0.039 61.276 61.300 0.025 0.000 1.310 177 I CB 1.192 39.213 38.000 0.035 0.000 1.404 177 I HN 0.385 nan 8.210 nan 0.000 0.496 178 T N 0.959 115.528 114.554 0.025 0.000 2.938 178 T HA 0.591 4.938 4.350 -0.006 0.000 0.285 178 T C 0.831 175.545 174.700 0.024 0.000 1.028 178 T CA -0.175 61.941 62.100 0.027 0.000 1.005 178 T CB 1.602 70.482 68.868 0.020 0.000 1.157 178 T HN 0.987 nan 8.240 nan 0.000 0.550 179 G N 0.355 109.169 108.800 0.023 0.000 2.198 179 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.260 179 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.260 179 G C 0.084 174.995 174.900 0.019 0.000 1.025 179 G CA 0.160 45.270 45.100 0.016 0.000 0.769 179 G HN 0.898 nan 8.290 nan 0.000 0.507 180 L N -0.547 120.698 121.223 0.037 0.000 2.529 180 L HA 0.305 4.641 4.340 -0.006 0.000 0.287 180 L C 0.897 177.787 176.870 0.033 0.000 1.241 180 L CA 0.840 55.708 54.840 0.047 0.000 0.857 180 L CB 0.311 42.417 42.059 0.079 0.000 1.113 180 L HN 0.367 nan 8.230 nan 0.000 0.504 181 E N 0.262 120.465 120.200 0.005 0.000 2.393 181 E HA 0.296 4.642 4.350 -0.006 0.000 0.273 181 E C -1.363 175.222 176.600 -0.025 0.000 0.918 181 E CA -0.856 55.511 56.400 -0.055 0.000 0.773 181 E CB 2.137 31.731 29.700 -0.176 0.000 1.275 181 E HN 0.377 nan 8.360 nan 0.000 0.451 182 Y N -1.055 119.297 120.300 0.087 0.000 2.550 182 Y HA 0.335 4.881 4.550 -0.006 0.000 0.343 182 Y C -0.188 175.744 175.900 0.053 0.000 1.245 182 Y CA -1.011 57.139 58.100 0.083 0.000 1.462 182 Y CB 0.128 38.659 38.460 0.117 0.000 1.340 182 Y HN 0.004 nan 8.280 nan 0.000 0.604 183 V N 4.488 124.522 119.914 0.200 0.000 2.333 183 V HA 0.326 4.442 4.120 -0.006 0.000 0.274 183 V C -2.209 173.923 176.094 0.064 0.000 1.028 183 V CA -2.222 60.101 62.300 0.038 0.000 0.851 183 V CB 0.687 32.435 31.823 -0.125 0.000 1.000 183 V HN 0.667 nan 8.190 nan 0.000 0.456 184 P HA 0.285 nan 4.420 nan 0.000 0.272 184 P C -2.713 174.312 177.300 -0.458 0.000 1.240 184 P CA -1.773 61.128 63.100 -0.331 0.000 0.791 184 P CB -0.206 31.442 31.700 -0.086 0.000 0.978 185 P HA 0.029 nan 4.420 nan 0.000 0.266 185 P C -0.385 176.663 177.300 -0.420 0.000 1.195 185 P CA 0.428 63.117 63.100 -0.684 0.000 0.768 185 P CB -0.349 30.879 31.700 -0.787 0.000 0.838 186 F N -1.027 118.829 119.950 -0.157 0.000 3.090 186 F HA -0.177 4.346 4.527 -0.006 0.000 0.282 186 F C 0.678 176.410 175.800 -0.114 0.000 0.923 186 F CA 0.979 58.908 58.000 -0.119 0.000 0.977 186 F CB -2.403 36.536 39.000 -0.101 0.000 0.954 186 F HN 0.439 nan 8.300 nan 0.000 0.695 187 A N -1.238 121.571 122.820 -0.019 0.000 2.594 187 A HA 0.775 5.092 4.320 -0.006 0.000 0.291 187 A C -0.755 176.768 177.584 -0.102 0.000 1.105 187 A CA -0.853 51.155 52.037 -0.048 0.000 0.694 187 A CB 1.712 20.675 19.000 -0.061 0.000 1.291 187 A HN 0.027 nan 8.150 nan 0.000 0.410 188 D N 0.886 121.225 120.400 -0.101 0.000 2.299 188 D HA 0.641 5.277 4.640 -0.006 0.000 0.243 188 D C -0.803 175.415 176.300 -0.137 0.000 0.982 188 D CA -0.330 53.583 54.000 -0.145 0.000 0.924 188 D CB 1.546 42.270 40.800 -0.127 0.000 1.238 188 D HN 0.338 nan 8.370 nan 0.000 0.484 189 K N 0.097 120.393 120.400 -0.174 0.000 2.477 189 K HA 0.527 4.844 4.320 -0.006 0.000 0.255 189 K C -0.962 175.557 176.600 -0.135 0.000 0.952 189 K CA -0.680 55.520 56.287 -0.144 0.000 0.826 189 K CB 2.351 34.760 32.500 -0.152 0.000 1.331 189 K HN 0.305 nan 8.250 nan 0.000 0.437 190 T N 2.185 116.684 114.554 -0.092 0.000 2.779 190 T HA 0.549 4.895 4.350 -0.006 0.000 0.280 190 T C -0.389 174.285 174.700 -0.042 0.000 0.987 190 T CA -0.666 61.395 62.100 -0.065 0.000 0.966 190 T CB 0.726 69.565 68.868 -0.049 0.000 0.933 190 T HN 0.141 nan 8.240 nan 0.000 0.442 191 L N 2.896 124.109 121.223 -0.017 0.000 2.322 191 L HA 0.476 4.813 4.340 -0.006 0.000 0.269 191 L C 0.377 177.250 176.870 0.004 0.000 1.012 191 L CA -0.753 54.090 54.840 0.006 0.000 0.815 191 L CB 0.868 42.957 42.059 0.051 0.000 1.295 191 L HN 0.556 nan 8.230 nan 0.000 0.438 192 N N 1.001 119.702 118.700 0.001 0.000 2.430 192 N HA 0.357 5.094 4.740 -0.006 0.000 0.265 192 N C -0.324 175.179 175.510 -0.012 0.000 1.100 192 N CA -0.602 52.444 53.050 -0.007 0.000 0.961 192 N CB 0.717 39.200 38.487 -0.008 0.000 1.075 192 N HN 0.478 nan 8.380 nan 0.000 0.478 193 M N 4.189 123.769 119.600 -0.032 0.000 2.251 193 M HA 0.077 4.554 4.480 -0.006 0.000 0.343 193 M C -1.841 174.424 176.300 -0.058 0.000 1.245 193 M CA -1.377 53.882 55.300 -0.068 0.000 1.061 193 M CB 0.538 33.063 32.600 -0.125 0.000 1.723 193 M HN 0.436 nan 8.290 nan 0.000 0.449 194 P HA 0.266 nan 4.420 nan 0.000 0.236 194 P C 0.131 177.414 177.300 -0.027 0.000 1.749 194 P CA 0.143 63.225 63.100 -0.029 0.000 0.994 194 P CB -0.416 31.276 31.700 -0.014 0.000 1.599 195 G N 0.659 109.432 108.800 -0.045 0.000 2.272 195 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.280 195 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.280 195 G C 0.250 175.156 174.900 0.009 0.000 1.067 195 G CA 0.273 45.361 45.100 -0.020 0.000 0.902 195 G HN 0.582 nan 8.290 nan 0.000 0.500 199 G N 0.703 109.604 108.800 0.168 0.000 4.686 199 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.235 199 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.235 199 G C -0.798 174.177 174.900 0.124 0.000 1.589 199 G CA 0.281 45.438 45.100 0.096 0.000 1.172 199 G HN 0.544 nan 8.290 nan 0.000 0.660 200 D N 2.211 122.675 120.400 0.105 0.000 2.295 200 D HA 0.573 5.209 4.640 -0.006 0.000 0.248 200 D C 0.509 176.869 176.300 0.100 0.000 1.154 200 D CA 0.129 54.197 54.000 0.114 0.000 0.857 200 D CB 0.888 41.742 40.800 0.091 0.000 1.117 200 D HN 0.450 nan 8.370 nan 0.000 0.468 201 I N 1.638 122.277 120.570 0.115 0.000 2.404 201 I HA 0.283 4.449 4.170 -0.006 0.000 0.293 201 I C 0.331 176.515 176.117 0.112 0.000 0.992 201 I CA -0.655 60.639 61.300 -0.010 0.000 1.149 201 I CB 1.871 39.682 38.000 -0.315 0.000 1.315 201 I HN 0.194 nan 8.210 nan 0.000 0.446 202 E N 7.231 127.463 120.200 0.053 0.000 2.210 202 E HA 0.442 4.788 4.350 -0.006 0.000 0.266 202 E C -1.891 174.785 176.600 0.127 0.000 0.883 202 E CA -0.698 55.711 56.400 0.015 0.000 0.761 202 E CB 1.999 31.686 29.700 -0.021 0.000 1.156 202 E HN 0.585 nan 8.360 nan 0.000 0.412 203 W N 3.057 124.288 121.300 -0.115 0.000 2.936 203 W HA 0.650 5.307 4.660 -0.004 0.000 0.338 203 W C -1.169 175.429 176.519 0.132 0.000 1.121 203 W CA -1.016 56.338 57.345 0.015 0.000 1.209 203 W CB 1.004 30.529 29.460 0.109 0.000 1.420 203 W HN 0.282 nan 8.180 nan 0.000 0.516 204 R N 1.851 122.505 120.500 0.257 0.000 2.740 204 R HA 0.696 5.032 4.340 -0.006 0.000 0.282 204 R C -0.523 175.935 176.300 0.264 0.000 0.969 204 R CA -1.127 55.070 56.100 0.161 0.000 0.918 204 R CB 2.464 32.792 30.300 0.047 0.000 1.175 204 R HN 0.581 nan 8.270 nan 0.000 0.464 205 V N -0.470 119.581 119.914 0.230 0.000 2.881 205 V HA 0.605 4.722 4.120 -0.006 0.000 0.316 205 V C 0.162 176.310 176.094 0.091 0.000 1.070 205 V CA -1.047 61.355 62.300 0.170 0.000 0.976 205 V CB 1.628 33.538 31.823 0.146 0.000 1.038 205 V HN 0.602 nan 8.190 nan 0.000 0.446 206 I N 3.304 123.916 120.570 0.070 0.000 2.416 206 I HA 0.319 4.486 4.170 -0.006 0.000 0.288 206 I C 1.189 177.313 176.117 0.012 0.000 1.051 206 I CA 0.035 61.359 61.300 0.040 0.000 1.375 206 I CB 1.486 39.508 38.000 0.036 0.000 1.407 206 I HN 1.016 nan 8.210 nan 0.000 0.516 207 T N 0.512 115.075 114.554 0.015 0.000 2.732 207 T HA 0.093 4.440 4.350 -0.006 0.000 0.287 207 T C 0.836 175.487 174.700 -0.081 0.000 0.993 207 T CA -0.586 61.513 62.100 -0.002 0.000 0.966 207 T CB 0.880 69.796 68.868 0.080 0.000 1.047 207 T HN 0.498 nan 8.240 nan 0.000 0.527 208 D N -0.267 120.020 120.400 -0.188 0.000 2.265 208 D HA -0.015 4.622 4.640 -0.006 0.000 0.208 208 D C 0.883 176.766 176.300 -0.694 0.000 0.977 208 D CA 1.158 54.875 54.000 -0.472 0.000 0.871 208 D CB -0.295 40.099 40.800 -0.676 0.000 0.925 208 D HN 0.602 nan 8.370 nan 0.000 0.485 209 F N -1.322 118.626 119.950 -0.003 0.000 2.653 209 F HA 0.358 4.882 4.527 -0.005 0.000 0.304 209 F C 1.907 177.706 175.800 -0.001 0.000 1.092 209 F CA 0.112 58.112 58.000 0.000 0.000 1.279 209 F CB 0.749 39.751 39.000 0.003 0.000 1.044 209 F HN -0.000 nan 8.300 nan 0.000 0.564 210 G N -0.047 108.795 108.800 0.070 0.000 2.213 210 G HA2 -0.193 3.764 3.960 -0.006 0.000 0.236 210 G HA3 -0.193 3.764 3.960 -0.006 0.000 0.236 210 G C 0.792 175.726 174.900 0.057 0.000 0.991 210 G CA -0.303 44.825 45.100 0.046 0.000 0.629 210 G HN 0.717 nan 8.290 nan 0.000 0.517 211 G N -0.131 108.717 108.800 0.080 0.000 2.599 211 G HA2 0.532 4.488 3.960 -0.006 0.000 0.264 211 G HA3 0.532 4.488 3.960 -0.006 0.000 0.264 211 G C -0.075 174.853 174.900 0.046 0.000 1.200 211 G CA -0.237 44.900 45.100 0.060 0.000 0.896 211 G HN 0.439 nan 8.290 nan 0.000 0.536 212 E N 0.160 120.379 120.200 0.032 0.000 2.313 212 E HA 0.266 4.612 4.350 -0.006 0.000 0.276 212 E C 0.623 177.219 176.600 -0.006 0.000 1.031 212 E CA -0.224 56.188 56.400 0.019 0.000 0.857 212 E CB 1.194 30.904 29.700 0.016 0.000 1.040 212 E HN 0.515 nan 8.360 nan 0.000 0.408 213 S N 2.145 117.823 115.700 -0.037 0.000 2.596 213 S HA 0.017 4.484 4.470 -0.006 0.000 0.260 213 S C 0.126 174.588 174.600 -0.230 0.000 1.336 213 S CA -0.660 57.447 58.200 -0.156 0.000 0.993 213 S CB 0.116 63.197 63.200 -0.198 0.000 0.923 213 S HN 0.588 nan 8.310 nan 0.000 0.567 214 H N -0.495 118.442 119.070 -0.221 0.000 2.929 214 H HA 0.411 4.964 4.556 -0.004 0.000 0.358 214 H C -2.536 172.450 175.328 -0.571 0.000 1.111 214 H CA -1.338 54.504 56.048 -0.343 0.000 1.409 214 H CB -0.848 28.693 29.762 -0.367 0.000 1.373 214 H HN 0.445 nan 8.280 nan 0.000 0.610 215 P HA 0.102 nan 4.420 nan 0.000 0.274 215 P C -1.031 175.677 177.300 -0.985 0.000 1.231 215 P CA -0.102 62.642 63.100 -0.594 0.000 0.790 215 P CB 0.636 32.066 31.700 -0.450 0.000 0.951 216 F N 0.414 119.783 119.950 -0.969 0.000 2.507 216 F HA 0.448 4.972 4.527 -0.006 0.000 0.327 216 F C 1.145 176.133 175.800 -1.354 0.000 1.068 216 F CA -0.334 56.969 58.000 -1.163 0.000 0.965 216 F CB 1.352 39.347 39.000 -1.675 0.000 1.192 216 F HN 0.254 nan 8.300 nan 0.000 0.476 217 H N 1.142 120.015 119.070 -0.328 0.000 2.717 217 H HA 0.400 4.952 4.556 -0.007 0.000 0.366 217 H C -1.757 173.726 175.328 0.258 0.000 1.132 217 H CA -0.769 55.257 56.048 -0.038 0.000 1.180 217 H CB 2.718 32.472 29.762 -0.013 0.000 1.678 217 H HN 0.711 nan 8.280 nan 0.000 0.537 218 Y N 0.801 121.307 120.300 0.343 0.000 2.609 218 Y HA 0.409 4.955 4.550 -0.006 0.000 0.336 218 Y C -1.735 174.285 175.900 0.201 0.000 1.129 218 Y CA -0.651 57.663 58.100 0.357 0.000 1.040 218 Y CB 1.640 40.434 38.460 0.557 0.000 1.310 218 Y HN 0.350 nan 8.280 nan 0.000 0.460 219 V N 5.575 125.558 119.914 0.116 0.000 2.531 219 V HA 0.522 4.639 4.120 -0.006 0.000 0.301 219 V C -0.648 175.534 176.094 0.147 0.000 1.034 219 V CA -0.826 61.552 62.300 0.130 0.000 0.865 219 V CB 1.029 32.873 31.823 0.036 0.000 0.995 219 V HN 0.675 nan 8.190 nan 0.000 0.424 220 L N 0.000 121.377 121.223 0.256 0.000 2.949 220 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 220 L CA 0.000 54.986 54.840 0.243 0.000 0.813 220 L CB 0.000 42.229 42.059 0.284 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502