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 3h9a_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTKEDXQELY FPTPKLIEWE NGVRQYSTVR GDTEVLXSYV PPHTNVEPHQ DATA SEQUENCE HKEVQIGXVV SGELXXTVGD VTRKXTALES AYIAPPHVPH GARNDTDQEV DATA SEQUENCE IAIDIKRLKA DETYTSPEDY FLDIFKTRDL LPGXEVTFFV EDWVEIXLAK DATA SEQUENCE IPGNGGEXPF HKHRNEQIGI CIGGGYDXTV EGCTVEXKFG TAYFCEPRED DATA SEQUENCE HGAINRSEKE SKSINIFFPP RYNR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.614 176.600 0.024 0.000 0.988 2 K CA 0.000 56.298 56.287 0.019 0.000 0.838 2 K CB 0.000 32.510 32.500 0.017 0.000 1.064 3 T N -0.794 113.767 114.554 0.011 0.000 2.766 3 T HA 0.189 4.537 4.350 -0.003 0.000 0.295 3 T C 0.985 175.700 174.700 0.024 0.000 1.024 3 T CA -0.506 61.603 62.100 0.016 0.000 1.018 3 T CB 0.533 69.405 68.868 0.007 0.000 1.002 3 T HN 0.399 nan 8.240 nan 0.000 0.532 4 K N 0.469 120.889 120.400 0.033 0.000 2.103 4 K HA -0.138 4.180 4.320 -0.003 0.000 0.207 4 K C 2.181 178.804 176.600 0.038 0.000 1.048 4 K CA 1.824 58.141 56.287 0.050 0.000 0.930 4 K CB -0.537 31.991 32.500 0.047 0.000 0.716 4 K HN 0.921 nan 8.250 nan 0.000 0.444 5 E N 1.172 121.383 120.200 0.018 0.000 2.047 5 E HA -0.125 4.223 4.350 -0.003 0.000 0.191 5 E C 0.120 176.707 176.600 -0.021 0.000 0.987 5 E CA 0.691 57.095 56.400 0.007 0.000 0.799 5 E CB 0.113 29.814 29.700 0.003 0.000 0.752 5 E HN 0.139 nan 8.360 nan 0.000 0.449 9 E N 1.381 121.556 120.200 -0.042 0.000 2.204 9 E HA -0.035 4.313 4.350 -0.003 0.000 0.195 9 E C 2.048 178.565 176.600 -0.138 0.000 0.990 9 E CA 1.223 57.586 56.400 -0.062 0.000 0.821 9 E CB 0.236 29.896 29.700 -0.067 0.000 0.750 9 E HN 0.299 nan 8.360 nan 0.000 0.477 10 L N -0.490 120.561 121.223 -0.286 0.000 2.022 10 L HA -0.130 4.208 4.340 -0.003 0.000 0.204 10 L C 2.095 178.828 176.870 -0.229 0.000 1.076 10 L CA 0.950 55.573 54.840 -0.362 0.000 0.749 10 L CB -0.213 41.446 42.059 -0.667 0.000 0.903 10 L HN 0.173 nan 8.230 nan 0.000 0.439 11 Y N -1.569 118.643 120.300 -0.146 0.000 2.365 11 Y HA 0.041 4.589 4.550 -0.002 0.000 0.293 11 Y C 0.560 176.135 175.900 -0.542 0.000 1.119 11 Y CA -0.270 57.584 58.100 -0.410 0.000 1.203 11 Y CB -0.242 37.778 38.460 -0.733 0.000 1.026 11 Y HN -0.001 nan 8.280 nan 0.000 0.549 12 F N 0.790 120.900 119.950 0.267 0.000 2.584 12 F HA 0.452 4.977 4.527 -0.003 0.000 0.328 12 F C -2.742 173.144 175.800 0.143 0.000 1.407 12 F CA -3.319 54.815 58.000 0.224 0.000 1.145 12 F CB 0.301 39.400 39.000 0.165 0.000 1.440 12 F HN -0.217 nan 8.300 nan 0.000 0.580 13 P HA 0.067 nan 4.420 nan 0.000 0.266 13 P C 0.163 177.550 177.300 0.144 0.000 1.195 13 P CA 0.146 63.319 63.100 0.122 0.000 0.768 13 P CB 0.607 32.322 31.700 0.026 0.000 0.838 14 T N 5.207 119.818 114.554 0.095 0.000 2.870 14 T HA 0.240 4.589 4.350 -0.003 0.000 0.300 14 T C -1.752 173.008 174.700 0.099 0.000 0.989 14 T CA -0.641 61.515 62.100 0.092 0.000 1.139 14 T CB -0.460 68.446 68.868 0.063 0.000 0.920 14 T HN 0.393 nan 8.240 nan 0.000 0.537 15 P HA 0.340 nan 4.420 nan 0.000 0.276 15 P C -0.786 176.604 177.300 0.149 0.000 1.252 15 P CA -0.808 62.389 63.100 0.161 0.000 0.802 15 P CB 0.877 32.712 31.700 0.225 0.000 1.035 16 K N 0.674 121.155 120.400 0.136 0.000 2.267 16 K HA 0.600 4.918 4.320 -0.003 0.000 0.246 16 K C -0.971 175.674 176.600 0.075 0.000 0.954 16 K CA -1.207 55.138 56.287 0.097 0.000 0.824 16 K CB 1.351 33.880 32.500 0.049 0.000 1.167 16 K HN 0.204 nan 8.250 nan 0.000 0.431 17 L N 3.226 124.459 121.223 0.017 0.000 2.305 17 L HA 0.443 4.781 4.340 -0.003 0.000 0.281 17 L C -1.116 175.706 176.870 -0.080 0.000 1.085 17 L CA -0.256 54.506 54.840 -0.129 0.000 0.813 17 L CB 0.596 42.578 42.059 -0.128 0.000 1.157 17 L HN 0.672 nan 8.230 nan 0.000 0.436 18 I N 4.904 125.425 120.570 -0.081 0.000 2.410 18 I HA 0.381 4.549 4.170 -0.003 0.000 0.286 18 I C -0.525 175.654 176.117 0.103 0.000 1.009 18 I CA -0.499 60.815 61.300 0.024 0.000 1.111 18 I CB 1.535 39.597 38.000 0.103 0.000 1.262 18 I HN 0.570 nan 8.210 nan 0.000 0.443 19 E N 5.178 125.432 120.200 0.090 0.000 2.158 19 E HA 0.321 4.669 4.350 -0.003 0.000 0.271 19 E C -1.533 175.198 176.600 0.218 0.000 0.911 19 E CA -0.740 55.757 56.400 0.161 0.000 0.767 19 E CB 2.054 31.789 29.700 0.059 0.000 1.120 19 E HN 0.319 nan 8.360 nan 0.000 0.405 20 W N 1.236 122.528 121.300 -0.013 0.000 2.359 20 W HA 0.192 4.851 4.660 -0.001 0.000 0.344 20 W C 1.573 178.093 176.519 0.001 0.000 1.170 20 W CA -0.522 56.821 57.345 -0.003 0.000 1.296 20 W CB 0.385 29.851 29.460 0.011 0.000 1.197 20 W HN 0.647 nan 8.180 nan 0.000 0.618 21 E N 1.104 121.432 120.200 0.213 0.000 2.204 21 E HA -0.261 4.087 4.350 -0.003 0.000 0.195 21 E C 1.459 178.145 176.600 0.142 0.000 0.990 21 E CA 1.510 57.987 56.400 0.129 0.000 0.821 21 E CB 0.001 29.751 29.700 0.082 0.000 0.750 21 E HN 0.481 nan 8.360 nan 0.000 0.477 22 N N -0.664 118.155 118.700 0.198 0.000 2.461 22 N HA -0.003 4.736 4.740 -0.003 0.000 0.188 22 N C 1.127 176.698 175.510 0.102 0.000 1.134 22 N CA 1.124 54.256 53.050 0.136 0.000 0.878 22 N CB 0.532 39.100 38.487 0.134 0.000 0.972 22 N HN 0.245 nan 8.380 nan 0.000 0.456 23 G N -0.958 107.914 108.800 0.120 0.000 2.232 23 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.226 23 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.226 23 G C -0.218 174.724 174.900 0.070 0.000 0.996 23 G CA 0.031 45.181 45.100 0.084 0.000 0.626 23 G HN 0.302 nan 8.290 nan 0.000 0.509 24 V N 1.977 121.912 119.914 0.036 0.000 2.617 24 V HA 0.332 4.451 4.120 -0.003 0.000 0.304 24 V C 0.984 177.099 176.094 0.035 0.000 1.040 24 V CA 0.728 62.995 62.300 -0.055 0.000 1.149 24 V CB 0.685 32.287 31.823 -0.369 0.000 0.914 24 V HN 0.459 nan 8.190 nan 0.000 0.487 25 R N 4.293 124.826 120.500 0.055 0.000 2.562 25 R HA 0.627 4.966 4.340 -0.003 0.000 0.298 25 R C -0.847 175.483 176.300 0.049 0.000 0.961 25 R CA -0.590 55.531 56.100 0.034 0.000 0.881 25 R CB 1.989 32.260 30.300 -0.050 0.000 1.159 25 R HN 0.722 nan 8.270 nan 0.000 0.450 26 Q N 2.134 121.917 119.800 -0.028 0.000 2.375 26 Q HA 0.348 4.687 4.340 -0.003 0.000 0.271 26 Q C -1.387 174.513 176.000 -0.167 0.000 1.074 26 Q CA -0.844 54.971 55.803 0.021 0.000 0.808 26 Q CB 2.607 31.418 28.738 0.121 0.000 1.327 26 Q HN 0.488 nan 8.270 nan 0.000 0.441 27 Y N 0.682 121.092 120.300 0.182 0.000 2.385 27 Y HA 0.324 4.872 4.550 -0.002 0.000 0.341 27 Y C 0.200 176.170 175.900 0.117 0.000 0.965 27 Y CA -0.428 57.758 58.100 0.144 0.000 1.180 27 Y CB 1.820 40.376 38.460 0.160 0.000 1.139 27 Y HN 0.437 nan 8.280 nan 0.000 0.502 28 S N 3.111 118.933 115.700 0.202 0.000 2.437 28 S HA 0.700 5.169 4.470 -0.003 0.000 0.305 28 S C -0.379 174.312 174.600 0.152 0.000 1.109 28 S CA -0.490 57.801 58.200 0.152 0.000 1.099 28 S CB 0.351 63.612 63.200 0.102 0.000 1.004 28 S HN 0.693 nan 8.310 nan 0.000 0.475 29 T N 1.189 115.845 114.554 0.169 0.000 2.876 29 T HA 0.764 5.112 4.350 -0.003 0.000 0.289 29 T C -0.881 173.903 174.700 0.141 0.000 1.014 29 T CA -0.699 61.509 62.100 0.181 0.000 0.986 29 T CB 1.341 70.386 68.868 0.295 0.000 1.021 29 T HN 0.450 nan 8.240 nan 0.000 0.458 30 V N 2.299 122.171 119.914 -0.070 0.000 2.789 30 V HA 0.746 4.865 4.120 -0.003 0.000 0.311 30 V C -0.370 175.346 176.094 -0.631 0.000 1.073 30 V CA -0.975 61.167 62.300 -0.264 0.000 0.921 30 V CB 2.140 33.878 31.823 -0.142 0.000 1.009 30 V HN 1.025 nan 8.190 nan 0.000 0.426 31 R N 2.202 122.162 120.500 -0.901 0.000 2.514 31 R HA 0.585 4.923 4.340 -0.003 0.000 0.296 31 R C 0.701 176.794 176.300 -0.345 0.000 1.012 31 R CA 0.539 56.227 56.100 -0.687 0.000 0.897 31 R CB 1.624 31.357 30.300 -0.945 0.000 1.184 31 R HN 1.130 nan 8.270 nan 0.000 0.440 32 G N 3.566 112.242 108.800 -0.208 0.000 2.672 32 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.324 32 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.324 32 G C 0.148 174.987 174.900 -0.101 0.000 1.286 32 G CA 0.693 45.721 45.100 -0.120 0.000 1.004 32 G HN 0.751 nan 8.290 nan 0.000 0.548 33 D N 1.747 122.105 120.400 -0.070 0.000 2.324 33 D HA 0.227 4.866 4.640 -0.003 0.000 0.235 33 D C 0.653 176.918 176.300 -0.057 0.000 1.095 33 D CA 1.208 55.173 54.000 -0.059 0.000 0.871 33 D CB -0.031 40.743 40.800 -0.044 0.000 0.906 33 D HN 0.320 nan 8.370 nan 0.000 0.522 34 T N 0.324 114.853 114.554 -0.043 0.000 2.879 34 T HA 0.309 4.657 4.350 -0.003 0.000 0.290 34 T C -0.477 174.279 174.700 0.093 0.000 0.993 34 T CA -0.746 61.378 62.100 0.040 0.000 0.975 34 T CB 2.813 71.774 68.868 0.156 0.000 0.981 34 T HN -0.076 nan 8.240 nan 0.000 0.439 35 E N 2.541 122.799 120.200 0.098 0.000 2.210 35 E HA 0.589 4.938 4.350 -0.003 0.000 0.266 35 E C -1.340 175.353 176.600 0.155 0.000 0.883 35 E CA -0.727 55.747 56.400 0.124 0.000 0.761 35 E CB 1.377 31.098 29.700 0.035 0.000 1.156 35 E HN 0.322 nan 8.360 nan 0.000 0.412 36 V N 5.880 125.924 119.914 0.217 0.000 2.435 36 V HA 0.425 4.544 4.120 -0.003 0.000 0.290 36 V C 0.099 176.249 176.094 0.093 0.000 1.030 36 V CA -0.452 61.904 62.300 0.092 0.000 0.881 36 V CB 1.198 33.019 31.823 -0.005 0.000 0.983 36 V HN 0.686 nan 8.190 nan 0.000 0.445 40 Y N 1.284 121.619 120.300 0.058 0.000 2.369 40 Y HA 0.528 5.076 4.550 -0.003 0.000 0.337 40 Y C -0.051 175.847 175.900 -0.002 0.000 0.961 40 Y CA -0.838 57.296 58.100 0.057 0.000 1.186 40 Y CB 1.135 39.653 38.460 0.096 0.000 1.139 40 Y HN 0.404 nan 8.280 nan 0.000 0.494 41 V N 6.466 126.426 119.914 0.077 0.000 2.347 41 V HA 0.342 4.460 4.120 -0.003 0.000 0.280 41 V C -2.268 173.845 176.094 0.031 0.000 1.021 41 V CA -2.493 59.817 62.300 0.017 0.000 0.847 41 V CB 1.206 33.009 31.823 -0.034 0.000 0.990 41 V HN 0.553 nan 8.190 nan 0.000 0.444 42 P HA 0.211 nan 4.420 nan 0.000 0.271 42 P C -2.614 174.689 177.300 0.004 0.000 1.233 42 P CA -1.247 61.876 63.100 0.037 0.000 0.789 42 P CB -0.181 31.547 31.700 0.048 0.000 0.951 43 P HA -0.085 nan 4.420 nan 0.000 0.267 43 P C -0.285 176.987 177.300 -0.047 0.000 1.201 43 P CA 0.779 63.811 63.100 -0.112 0.000 0.775 43 P CB -0.294 31.371 31.700 -0.058 0.000 0.854 44 H N -1.363 117.714 119.070 0.013 0.000 2.394 44 H HA -0.138 4.416 4.556 -0.003 0.000 0.322 44 H C -0.497 174.837 175.328 0.011 0.000 1.012 44 H CA 0.848 56.902 56.048 0.011 0.000 1.084 44 H CB -2.188 27.581 29.762 0.012 0.000 1.597 44 H HN 0.300 nan 8.280 nan 0.000 0.375 45 T N 2.380 116.970 114.554 0.059 0.000 2.881 45 T HA 0.251 4.600 4.350 -0.003 0.000 0.290 45 T C 0.475 175.185 174.700 0.016 0.000 1.000 45 T CA -0.959 61.165 62.100 0.041 0.000 0.978 45 T CB 1.715 70.596 68.868 0.021 0.000 0.997 45 T HN 0.250 nan 8.240 nan 0.000 0.443 46 N N 1.677 120.390 118.700 0.021 0.000 2.479 46 N HA 0.429 5.168 4.740 -0.003 0.000 0.285 46 N C -0.714 174.788 175.510 -0.013 0.000 1.075 46 N CA -0.393 52.661 53.050 0.008 0.000 0.967 46 N CB 1.741 40.241 38.487 0.022 0.000 1.137 46 N HN 0.290 nan 8.380 nan 0.000 0.472 47 V N 1.750 121.641 119.914 -0.038 0.000 2.328 47 V HA 0.129 4.248 4.120 -0.003 0.000 0.278 47 V C 0.543 176.629 176.094 -0.013 0.000 1.021 47 V CA -0.751 61.506 62.300 -0.072 0.000 0.838 47 V CB 0.929 32.676 31.823 -0.126 0.000 0.999 47 V HN 0.565 nan 8.190 nan 0.000 0.447 48 E N 6.970 127.205 120.200 0.059 0.000 2.415 48 E HA 0.179 4.527 4.350 -0.003 0.000 0.262 48 E C -2.398 174.233 176.600 0.052 0.000 1.038 48 E CA -0.984 55.464 56.400 0.080 0.000 0.921 48 E CB 0.579 30.364 29.700 0.141 0.000 0.950 48 E HN 0.445 nan 8.360 nan 0.000 0.438 49 P HA 0.118 nan 4.420 nan 0.000 0.271 49 P C -1.102 176.139 177.300 -0.100 0.000 1.216 49 P CA 0.417 63.431 63.100 -0.145 0.000 0.776 49 P CB 0.489 32.126 31.700 -0.106 0.000 0.881 50 H N 0.391 119.287 119.070 -0.291 0.000 2.918 50 H HA 0.592 5.147 4.556 -0.002 0.000 0.303 50 H C -1.438 173.603 175.328 -0.479 0.000 1.380 50 H CA -0.972 54.920 56.048 -0.259 0.000 1.134 50 H CB 1.412 31.112 29.762 -0.102 0.000 1.842 50 H HN 0.494 nan 8.280 nan 0.000 0.533 51 Q N 0.255 119.988 119.800 -0.112 0.000 2.565 51 Q HA 0.613 4.951 4.340 -0.003 0.000 0.294 51 Q C -1.699 174.188 176.000 -0.188 0.000 1.005 51 Q CA -0.954 54.681 55.803 -0.279 0.000 0.771 51 Q CB 3.129 31.787 28.738 -0.133 0.000 1.486 51 Q HN 0.922 nan 8.270 nan 0.000 0.422 52 H N -2.129 116.941 119.070 -0.001 0.000 2.950 52 H HA 0.264 4.818 4.556 -0.003 0.000 0.307 52 H C -0.550 174.503 175.328 -0.458 0.000 1.403 52 H CA -0.798 55.164 56.048 -0.144 0.000 1.145 52 H CB 0.509 30.263 29.762 -0.013 0.000 1.844 52 H HN 0.785 nan 8.280 nan 0.000 0.515 53 K N -0.134 120.090 120.400 -0.294 0.000 2.283 53 K HA -0.010 4.308 4.320 -0.003 0.000 0.202 53 K C -0.540 175.995 176.600 -0.108 0.000 1.048 53 K CA 1.093 57.154 56.287 -0.377 0.000 0.948 53 K CB -0.034 32.429 32.500 -0.063 0.000 0.742 53 K HN 0.497 nan 8.250 nan 0.000 0.458 54 E N 1.824 122.016 120.200 -0.014 0.000 2.354 54 E HA 0.116 4.464 4.350 -0.003 0.000 0.269 54 E C -0.596 175.977 176.600 -0.045 0.000 1.036 54 E CA -0.361 55.989 56.400 -0.083 0.000 0.876 54 E CB 1.707 31.295 29.700 -0.186 0.000 1.009 54 E HN 0.057 nan 8.360 nan 0.000 0.416 55 V N 2.466 122.192 119.914 -0.314 0.000 3.051 55 V HA 0.117 4.236 4.120 -0.003 0.000 0.306 55 V C -0.484 175.530 176.094 -0.133 0.000 1.083 55 V CA 0.133 62.239 62.300 -0.323 0.000 1.104 55 V CB 1.366 32.685 31.823 -0.839 0.000 1.027 55 V HN 0.757 nan 8.190 nan 0.000 0.483 56 Q N 4.231 124.000 119.800 -0.052 0.000 2.305 56 Q HA 0.587 4.926 4.340 -0.003 0.000 0.271 56 Q C -1.702 174.227 176.000 -0.119 0.000 1.046 56 Q CA -0.643 55.130 55.803 -0.051 0.000 0.798 56 Q CB 1.903 30.623 28.738 -0.030 0.000 1.286 56 Q HN 0.778 nan 8.270 nan 0.000 0.435 57 I N 2.778 123.243 120.570 -0.176 0.000 2.433 57 I HA 0.716 4.885 4.170 -0.003 0.000 0.292 57 I C 0.287 176.079 176.117 -0.541 0.000 1.001 57 I CA -0.756 60.327 61.300 -0.362 0.000 1.119 57 I CB 1.999 39.885 38.000 -0.189 0.000 1.289 57 I HN 0.731 nan 8.210 nan 0.000 0.438 61 V N 1.950 121.846 119.914 -0.030 0.000 2.949 61 V HA 0.272 4.390 4.120 -0.003 0.000 0.245 61 V C 0.803 176.917 176.094 0.033 0.000 1.086 61 V CA 1.658 63.955 62.300 -0.005 0.000 1.097 61 V CB 1.208 33.026 31.823 -0.008 0.000 0.762 61 V HN 0.863 nan 8.190 nan 0.000 0.470 62 S N -1.200 114.512 115.700 0.020 0.000 2.543 62 S HA 0.615 5.083 4.470 -0.003 0.000 0.271 62 S C -0.323 174.279 174.600 0.004 0.000 1.148 62 S CA 0.358 58.572 58.200 0.023 0.000 0.914 62 S CB 1.318 64.539 63.200 0.035 0.000 1.096 62 S HN 1.407 nan 8.310 nan 0.000 0.471 63 G N 2.855 111.658 108.800 0.006 0.000 2.660 63 G HA2 0.001 3.959 3.960 -0.003 0.000 0.215 63 G HA3 0.001 3.959 3.960 -0.003 0.000 0.215 63 G C -0.763 174.137 174.900 0.001 0.000 1.345 63 G CA 0.038 45.136 45.100 -0.003 0.000 0.877 63 G HN 1.071 nan 8.290 nan 0.000 0.549 64 E N -0.954 119.242 120.200 -0.007 0.000 2.256 64 E HA 0.666 5.014 4.350 -0.003 0.000 0.268 64 E C -1.009 175.587 176.600 -0.006 0.000 0.877 64 E CA -0.885 55.514 56.400 -0.001 0.000 0.757 64 E CB 1.734 31.432 29.700 -0.004 0.000 1.183 64 E HN 0.824 nan 8.360 nan 0.000 0.418 69 V N 2.895 122.783 119.914 -0.044 0.000 2.577 69 V HA 0.830 4.948 4.120 -0.003 0.000 0.303 69 V C 1.074 177.037 176.094 -0.218 0.000 1.042 69 V CA 0.465 62.614 62.300 -0.252 0.000 0.872 69 V CB 1.070 32.591 31.823 -0.503 0.000 0.998 69 V HN 1.419 nan 8.190 nan 0.000 0.423 70 G N 5.244 113.888 108.800 -0.259 0.000 2.622 70 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.307 70 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.307 70 G C 0.386 175.313 174.900 0.045 0.000 1.226 70 G CA 0.875 45.928 45.100 -0.079 0.000 0.997 70 G HN 1.046 nan 8.290 nan 0.000 0.551 71 D N -0.148 120.339 120.400 0.144 0.000 2.349 71 D HA 0.339 4.978 4.640 -0.003 0.000 0.214 71 D C 0.812 177.186 176.300 0.124 0.000 1.063 71 D CA 0.323 54.388 54.000 0.108 0.000 0.847 71 D CB 0.286 41.146 40.800 0.100 0.000 0.933 71 D HN 0.509 nan 8.370 nan 0.000 0.513 72 V N 0.819 120.851 119.914 0.198 0.000 2.383 72 V HA 0.346 4.465 4.120 -0.003 0.000 0.275 72 V C 0.143 176.333 176.094 0.159 0.000 1.036 72 V CA -0.261 62.161 62.300 0.203 0.000 0.889 72 V CB 1.515 33.551 31.823 0.354 0.000 0.985 72 V HN 0.079 nan 8.190 nan 0.000 0.459 73 T N 6.013 120.595 114.554 0.047 0.000 2.797 73 T HA 0.683 5.031 4.350 -0.003 0.000 0.279 73 T C -0.357 174.251 174.700 -0.154 0.000 0.991 73 T CA -0.520 61.571 62.100 -0.014 0.000 0.979 73 T CB 1.373 70.233 68.868 -0.012 0.000 0.943 73 T HN 0.635 nan 8.240 nan 0.000 0.444 74 R N 1.689 122.017 120.500 -0.287 0.000 2.725 74 R HA 0.545 4.884 4.340 -0.003 0.000 0.277 74 R C -0.648 175.497 176.300 -0.259 0.000 0.987 74 R CA -0.843 54.978 56.100 -0.465 0.000 0.901 74 R CB 1.471 31.033 30.300 -1.230 0.000 1.207 74 R HN 0.520 nan 8.270 nan 0.000 0.463 78 A N 2.714 125.558 122.820 0.041 0.000 2.563 78 A HA 0.426 4.745 4.320 -0.003 0.000 0.256 78 A C 1.375 178.990 177.584 0.051 0.000 1.056 78 A CA 0.627 52.685 52.037 0.036 0.000 0.775 78 A CB -1.131 17.888 19.000 0.032 0.000 0.973 78 A HN 1.380 nan 8.150 nan 0.000 0.516 79 L N 0.597 121.843 121.223 0.037 0.000 4.232 79 L HA -0.260 4.078 4.340 -0.003 0.000 0.415 79 L C 0.889 177.879 176.870 0.200 0.000 1.168 79 L CA 1.317 56.196 54.840 0.065 0.000 0.966 79 L CB -2.012 40.089 42.059 0.069 0.000 2.052 79 L HN 0.893 nan 8.230 nan 0.000 0.887 80 E N -1.191 119.124 120.200 0.192 0.000 2.601 80 E HA 0.255 4.604 4.350 -0.003 0.000 0.219 80 E C 0.117 176.941 176.600 0.373 0.000 0.964 80 E CA 0.355 56.926 56.400 0.285 0.000 1.050 80 E CB 0.971 30.765 29.700 0.156 0.000 1.068 80 E HN 0.461 nan 8.360 nan 0.000 0.496 81 S N 0.353 116.196 115.700 0.239 0.000 2.556 81 S HA 0.780 5.248 4.470 -0.003 0.000 0.271 81 S C -0.843 173.728 174.600 -0.048 0.000 1.135 81 S CA -0.863 57.472 58.200 0.224 0.000 0.858 81 S CB 2.204 65.552 63.200 0.248 0.000 1.114 81 S HN 0.210 nan 8.310 nan 0.000 0.468 82 A N 1.123 123.928 122.820 -0.025 0.000 2.532 82 A HA 0.988 5.307 4.320 -0.003 0.000 0.290 82 A C -1.793 175.785 177.584 -0.009 0.000 1.143 82 A CA -0.902 51.026 52.037 -0.181 0.000 0.728 82 A CB 1.234 19.961 19.000 -0.455 0.000 1.317 82 A HN 1.378 nan 8.150 nan 0.000 0.414 83 Y N -1.725 118.439 120.300 -0.227 0.000 2.588 83 Y HA 0.838 5.386 4.550 -0.003 0.000 0.343 83 Y C -1.381 174.381 175.900 -0.230 0.000 1.065 83 Y CA -1.622 56.242 58.100 -0.393 0.000 1.038 83 Y CB 1.132 38.990 38.460 -1.003 0.000 1.297 83 Y HN 0.510 nan 8.280 nan 0.000 0.467 84 I N 2.683 123.306 120.570 0.089 0.000 2.418 84 I HA 0.644 4.812 4.170 -0.003 0.000 0.287 84 I C -0.691 175.554 176.117 0.214 0.000 1.008 84 I CA -1.263 60.122 61.300 0.142 0.000 1.104 84 I CB 1.961 40.113 38.000 0.254 0.000 1.264 84 I HN 0.911 nan 8.210 nan 0.000 0.438 85 A N 8.550 131.440 122.820 0.116 0.000 2.444 85 A HA 0.663 4.981 4.320 -0.003 0.000 0.332 85 A C -2.499 175.081 177.584 -0.006 0.000 1.430 85 A CA -1.522 50.477 52.037 -0.064 0.000 0.975 85 A CB -0.212 18.623 19.000 -0.275 0.000 1.147 85 A HN 0.320 nan 8.150 nan 0.000 0.524 86 P HA 0.132 nan 4.420 nan 0.000 0.270 86 P C -2.546 174.783 177.300 0.048 0.000 1.227 86 P CA -0.784 62.377 63.100 0.103 0.000 0.788 86 P CB -0.315 31.495 31.700 0.183 0.000 0.926 87 P HA -0.121 nan 4.420 nan 0.000 0.261 87 P C 0.126 177.523 177.300 0.163 0.000 1.173 87 P CA 1.263 64.405 63.100 0.070 0.000 0.760 87 P CB -0.316 31.499 31.700 0.192 0.000 0.783 88 H N -1.915 117.168 119.070 0.021 0.000 3.882 88 H HA -0.140 4.415 4.556 -0.003 0.000 0.165 88 H C -0.052 175.260 175.328 -0.025 0.000 0.896 88 H CA 0.391 56.439 56.048 -0.000 0.000 1.243 88 H CB -1.805 27.969 29.762 0.021 0.000 0.958 88 H HN 0.200 nan 8.280 nan 0.000 0.400 89 V N 3.782 123.726 119.914 0.050 0.000 2.521 89 V HA 0.111 4.229 4.120 -0.003 0.000 0.286 89 V C -1.651 174.421 176.094 -0.036 0.000 1.034 89 V CA -0.772 61.519 62.300 -0.016 0.000 1.045 89 V CB 1.031 32.791 31.823 -0.107 0.000 0.974 89 V HN -0.007 nan 8.190 nan 0.000 0.480 90 P HA 0.195 nan 4.420 nan 0.000 0.268 90 P C -0.737 176.467 177.300 -0.159 0.000 1.204 90 P CA 0.337 63.344 63.100 -0.154 0.000 0.768 90 P CB 0.275 31.910 31.700 -0.109 0.000 0.842 91 H N 0.735 119.623 119.070 -0.303 0.000 2.974 91 H HA 0.794 5.348 4.556 -0.003 0.000 0.366 91 H C -0.842 174.292 175.328 -0.323 0.000 1.155 91 H CA -1.108 54.744 56.048 -0.327 0.000 1.186 91 H CB 1.584 31.125 29.762 -0.368 0.000 1.799 91 H HN 0.584 nan 8.280 nan 0.000 0.541 92 G N -0.017 108.677 108.800 -0.176 0.000 2.663 92 G HA2 0.735 4.694 3.960 -0.003 0.000 0.299 92 G HA3 0.735 4.694 3.960 -0.003 0.000 0.299 92 G C -1.816 173.037 174.900 -0.078 0.000 1.372 92 G CA -0.371 44.639 45.100 -0.150 0.000 0.781 92 G HN 0.955 nan 8.290 nan 0.000 0.491 93 A N -0.608 122.180 122.820 -0.053 0.000 2.599 93 A HA 0.917 5.235 4.320 -0.003 0.000 0.290 93 A C -1.027 176.544 177.584 -0.023 0.000 1.101 93 A CA -0.594 51.425 52.037 -0.030 0.000 0.674 93 A CB 1.954 20.943 19.000 -0.018 0.000 1.277 93 A HN 1.119 nan 8.150 nan 0.000 0.419 94 R N 1.077 121.569 120.500 -0.013 0.000 2.574 94 R HA 0.400 4.739 4.340 -0.003 0.000 0.288 94 R C -1.471 174.821 176.300 -0.013 0.000 1.004 94 R CA -0.631 55.464 56.100 -0.008 0.000 0.895 94 R CB 1.288 31.591 30.300 0.005 0.000 1.191 94 R HN 0.743 nan 8.270 nan 0.000 0.444 95 N N 2.687 121.374 118.700 -0.022 0.000 2.402 95 N HA 0.003 4.741 4.740 -0.003 0.000 0.252 95 N C -0.777 174.694 175.510 -0.064 0.000 1.118 95 N CA 0.113 53.135 53.050 -0.046 0.000 0.945 95 N CB 1.283 39.735 38.487 -0.058 0.000 1.147 95 N HN 0.615 nan 8.380 nan 0.000 0.495 96 D N 1.643 122.008 120.400 -0.059 0.000 2.427 96 D HA 0.094 4.732 4.640 -0.003 0.000 0.224 96 D C -0.164 176.076 176.300 -0.099 0.000 1.157 96 D CA 0.036 54.022 54.000 -0.024 0.000 0.828 96 D CB 0.220 41.029 40.800 0.014 0.000 0.974 96 D HN 0.630 nan 8.370 nan 0.000 0.498 97 T N -4.069 110.318 114.554 -0.279 0.000 2.888 97 T HA 0.316 4.665 4.350 -0.003 0.000 0.288 97 T C 0.604 174.972 174.700 -0.554 0.000 1.063 97 T CA -0.712 61.219 62.100 -0.281 0.000 1.010 97 T CB 1.524 70.311 68.868 -0.134 0.000 1.214 97 T HN -0.329 nan 8.240 nan 0.000 0.533 98 D N 0.405 120.663 120.400 -0.236 0.000 2.355 98 D HA 0.107 4.745 4.640 -0.003 0.000 0.218 98 D C 0.438 176.692 176.300 -0.078 0.000 1.004 98 D CA 0.606 54.543 54.000 -0.105 0.000 0.880 98 D CB 0.288 41.118 40.800 0.050 0.000 0.911 98 D HN 0.415 nan 8.370 nan 0.000 0.528 99 Q N 0.278 120.022 119.800 -0.094 0.000 2.297 99 Q HA 0.264 4.603 4.340 -0.003 0.000 0.268 99 Q C -0.049 175.926 176.000 -0.043 0.000 1.045 99 Q CA -0.551 55.226 55.803 -0.044 0.000 0.861 99 Q CB 1.906 30.628 28.738 -0.026 0.000 1.344 99 Q HN 0.116 nan 8.270 nan 0.000 0.452 100 E N 0.695 120.894 120.200 -0.002 0.000 2.392 100 E HA 0.175 4.524 4.350 -0.003 0.000 0.264 100 E C -0.995 175.609 176.600 0.006 0.000 1.024 100 E CA -0.168 56.245 56.400 0.023 0.000 0.903 100 E CB 0.817 30.563 29.700 0.077 0.000 0.963 100 E HN 0.203 nan 8.360 nan 0.000 0.432 101 V N 6.376 126.289 119.914 -0.003 0.000 2.398 101 V HA 0.290 4.408 4.120 -0.003 0.000 0.286 101 V C 0.050 176.108 176.094 -0.061 0.000 1.026 101 V CA -0.503 61.783 62.300 -0.024 0.000 0.868 101 V CB 1.307 33.114 31.823 -0.027 0.000 0.982 101 V HN 0.563 nan 8.190 nan 0.000 0.443 102 I N 4.837 125.349 120.570 -0.096 0.000 2.330 102 I HA 0.727 4.896 4.170 -0.003 0.000 0.289 102 I C 0.333 176.375 176.117 -0.125 0.000 1.001 102 I CA -0.128 61.042 61.300 -0.217 0.000 1.193 102 I CB 1.446 39.312 38.000 -0.224 0.000 1.345 102 I HN 0.686 nan 8.210 nan 0.000 0.461 103 A N 6.576 129.318 122.820 -0.130 0.000 2.435 103 A HA 0.914 5.233 4.320 -0.003 0.000 0.296 103 A C -1.238 176.292 177.584 -0.089 0.000 1.147 103 A CA -0.546 51.442 52.037 -0.080 0.000 0.775 103 A CB 1.741 20.720 19.000 -0.036 0.000 1.340 103 A HN 0.551 nan 8.150 nan 0.000 0.427 104 I N 0.572 121.088 120.570 -0.091 0.000 2.545 104 I HA 0.460 4.629 4.170 -0.003 0.000 0.292 104 I C -1.428 174.628 176.117 -0.102 0.000 1.040 104 I CA -0.042 61.198 61.300 -0.100 0.000 1.068 104 I CB 2.213 40.128 38.000 -0.141 0.000 1.251 104 I HN 0.561 nan 8.210 nan 0.000 0.424 105 D N 6.444 126.803 120.400 -0.068 0.000 2.619 105 D HA 0.530 5.169 4.640 -0.003 0.000 0.241 105 D C -1.026 175.239 176.300 -0.059 0.000 1.087 105 D CA -0.120 53.837 54.000 -0.071 0.000 0.851 105 D CB 2.587 43.389 40.800 0.004 0.000 1.474 105 D HN 0.069 nan 8.370 nan 0.000 0.478 106 I N 1.546 122.072 120.570 -0.074 0.000 2.406 106 I HA 0.247 4.415 4.170 -0.003 0.000 0.290 106 I C 0.104 176.210 176.117 -0.017 0.000 0.999 106 I CA -0.469 60.818 61.300 -0.021 0.000 1.124 106 I CB 1.539 39.549 38.000 0.017 0.000 1.289 106 I HN 0.010 nan 8.210 nan 0.000 0.441 107 K N 6.147 126.538 120.400 -0.016 0.000 2.274 107 K HA 0.756 5.074 4.320 -0.003 0.000 0.262 107 K C -0.759 175.790 176.600 -0.085 0.000 0.961 107 K CA -0.783 55.463 56.287 -0.068 0.000 0.833 107 K CB 1.412 33.855 32.500 -0.094 0.000 1.102 107 K HN 0.599 nan 8.250 nan 0.000 0.436 108 R N 3.841 124.251 120.500 -0.150 0.000 2.643 108 R HA 0.491 4.830 4.340 -0.003 0.000 0.269 108 R C -2.255 173.906 176.300 -0.232 0.000 1.037 108 R CA -0.815 55.182 56.100 -0.173 0.000 0.894 108 R CB 1.141 31.328 30.300 -0.188 0.000 1.238 108 R HN 0.448 nan 8.270 nan 0.000 0.459 109 L N 2.988 124.145 121.223 -0.110 0.000 2.676 109 L HA 0.493 4.832 4.340 -0.003 0.000 0.262 109 L C -1.852 175.044 176.870 0.045 0.000 0.965 109 L CA -0.151 54.679 54.840 -0.016 0.000 0.920 109 L CB 1.603 43.643 42.059 -0.032 0.000 1.260 109 L HN 0.621 nan 8.230 nan 0.000 0.422 110 K N 3.716 124.192 120.400 0.127 0.000 2.471 110 K HA 0.828 5.147 4.320 -0.003 0.000 0.252 110 K C -0.444 176.157 176.600 0.003 0.000 0.938 110 K CA -0.695 55.617 56.287 0.042 0.000 0.796 110 K CB 2.257 34.766 32.500 0.015 0.000 1.161 110 K HN 0.737 nan 8.250 nan 0.000 0.425 111 A N 2.407 125.221 122.820 -0.011 0.000 2.547 111 A HA 0.035 4.354 4.320 -0.003 0.000 0.233 111 A C 0.242 177.786 177.584 -0.067 0.000 1.067 111 A CA 1.132 53.148 52.037 -0.035 0.000 0.763 111 A CB -0.251 18.738 19.000 -0.020 0.000 1.007 111 A HN 1.030 nan 8.150 nan 0.000 0.506 112 D N -1.032 119.315 120.400 -0.089 0.000 3.012 112 D HA -0.175 4.463 4.640 -0.003 0.000 0.222 112 D C -0.256 175.948 176.300 -0.161 0.000 1.167 112 D CA 1.791 55.731 54.000 -0.100 0.000 0.854 112 D CB -2.119 38.649 40.800 -0.053 0.000 1.107 112 D HN 0.739 nan 8.370 nan 0.000 0.421 113 E N -0.671 119.348 120.200 -0.300 0.000 2.176 113 E HA 0.493 4.841 4.350 -0.003 0.000 0.267 113 E C -0.724 175.373 176.600 -0.838 0.000 0.893 113 E CA -0.786 55.282 56.400 -0.552 0.000 0.761 113 E CB 1.450 30.720 29.700 -0.716 0.000 1.133 113 E HN 0.134 nan 8.360 nan 0.000 0.409 114 T N 3.144 117.298 114.554 -0.667 0.000 2.853 114 T HA 0.199 4.548 4.350 -0.003 0.000 0.317 114 T C -0.402 173.851 174.700 -0.746 0.000 1.059 114 T CA -0.444 61.318 62.100 -0.563 0.000 0.954 114 T CB -0.274 68.448 68.868 -0.243 0.000 0.994 114 T HN 0.304 nan 8.240 nan 0.000 0.479 115 Y N 3.355 123.286 120.300 -0.615 0.000 2.518 115 Y HA 0.156 4.705 4.550 -0.003 0.000 0.337 115 Y C 1.925 177.688 175.900 -0.229 0.000 1.261 115 Y CA -0.928 56.611 58.100 -0.935 0.000 1.856 115 Y CB -0.846 37.169 38.460 -0.741 0.000 1.798 115 Y HN 0.585 nan 8.280 nan 0.000 0.440 116 T N -1.368 113.249 114.554 0.106 0.000 2.732 116 T HA 0.635 4.984 4.350 -0.003 0.000 0.287 116 T C 0.342 175.340 174.700 0.497 0.000 0.993 116 T CA -0.340 61.944 62.100 0.306 0.000 0.966 116 T CB 1.598 70.627 68.868 0.268 0.000 1.047 116 T HN 0.497 nan 8.240 nan 0.000 0.527 117 S N -1.189 114.704 115.700 0.322 0.000 2.636 117 S HA 0.605 5.073 4.470 -0.003 0.000 0.266 117 S C -3.380 171.314 174.600 0.156 0.000 1.147 117 S CA -1.321 57.049 58.200 0.282 0.000 0.815 117 S CB 0.323 63.726 63.200 0.339 0.000 1.119 117 S HN 0.637 nan 8.310 nan 0.000 0.470 118 P HA 0.328 nan 4.420 nan 0.000 0.272 118 P C 0.797 178.067 177.300 -0.051 0.000 1.230 118 P CA -0.287 62.852 63.100 0.065 0.000 0.788 118 P CB 0.376 32.142 31.700 0.109 0.000 0.949 119 E N 1.264 121.424 120.200 -0.066 0.000 2.097 119 E HA -0.269 4.079 4.350 -0.003 0.000 0.196 119 E C 0.502 176.888 176.600 -0.355 0.000 1.000 119 E CA 1.859 58.162 56.400 -0.161 0.000 0.804 119 E CB -0.133 29.523 29.700 -0.074 0.000 0.740 119 E HN 0.519 nan 8.360 nan 0.000 0.454 120 D N -2.172 118.115 120.400 -0.188 0.000 2.342 120 D HA -0.027 4.611 4.640 -0.003 0.000 0.221 120 D C -0.106 176.261 176.300 0.112 0.000 1.101 120 D CA -0.136 53.798 54.000 -0.110 0.000 0.837 120 D CB -0.366 40.482 40.800 0.080 0.000 0.938 120 D HN 0.505 nan 8.370 nan 0.000 0.508 121 Y N -2.161 118.248 120.300 0.183 0.000 4.167 121 Y HA -0.301 4.247 4.550 -0.002 0.000 0.343 121 Y C -0.004 175.911 175.900 0.025 0.000 1.160 121 Y CA 0.517 58.673 58.100 0.092 0.000 1.963 121 Y CB -1.839 36.620 38.460 -0.002 0.000 0.922 121 Y HN 0.017 nan 8.280 nan 0.000 0.443 122 F N 1.715 121.817 119.950 0.252 0.000 2.404 122 F HA 0.520 5.046 4.527 -0.003 0.000 0.339 122 F C 0.301 176.211 175.800 0.185 0.000 1.105 122 F CA -0.919 57.217 58.000 0.227 0.000 1.087 122 F CB 0.902 40.010 39.000 0.180 0.000 1.143 122 F HN -0.280 nan 8.300 nan 0.000 0.491 123 L N 3.526 124.948 121.223 0.332 0.000 2.322 123 L HA 0.399 4.737 4.340 -0.003 0.000 0.279 123 L C -0.100 177.003 176.870 0.389 0.000 1.036 123 L CA -0.482 54.542 54.840 0.307 0.000 0.807 123 L CB 1.290 43.510 42.059 0.268 0.000 1.226 123 L HN 0.583 nan 8.230 nan 0.000 0.433 124 D N 1.889 122.484 120.400 0.326 0.000 2.442 124 D HA 0.399 5.037 4.640 -0.003 0.000 0.254 124 D C 0.302 176.707 176.300 0.176 0.000 1.069 124 D CA -0.578 53.592 54.000 0.284 0.000 1.017 124 D CB 2.122 43.019 40.800 0.162 0.000 1.172 124 D HN 0.273 nan 8.370 nan 0.000 0.561 125 I N 1.618 122.171 120.570 -0.029 0.000 2.742 125 I HA -0.150 4.019 4.170 -0.003 0.000 0.287 125 I C 1.156 177.185 176.117 -0.147 0.000 1.186 125 I CA 0.222 61.287 61.300 -0.391 0.000 1.417 125 I CB 0.263 38.095 38.000 -0.280 0.000 1.377 125 I HN 0.397 nan 8.210 nan 0.000 0.556 126 F N 7.028 126.817 119.950 -0.268 0.000 2.262 126 F HA 0.167 4.693 4.527 -0.003 0.000 0.292 126 F C 0.762 176.514 175.800 -0.079 0.000 1.081 126 F CA 0.686 58.619 58.000 -0.111 0.000 1.355 126 F CB 0.336 39.297 39.000 -0.066 0.000 1.069 126 F HN 0.364 nan 8.300 nan 0.000 0.506 127 K N -0.440 119.991 120.400 0.051 0.000 2.610 127 K HA 0.323 4.641 4.320 -0.003 0.000 0.278 127 K C -1.679 174.975 176.600 0.090 0.000 0.964 127 K CA -0.429 55.864 56.287 0.009 0.000 0.859 127 K CB 1.621 34.196 32.500 0.125 0.000 1.434 127 K HN -0.097 nan 8.250 nan 0.000 0.410 128 T N 2.717 117.281 114.554 0.016 0.000 2.949 128 T HA 0.776 5.125 4.350 -0.003 0.000 0.300 128 T C -1.584 173.112 174.700 -0.007 0.000 0.988 128 T CA -0.542 61.549 62.100 -0.015 0.000 0.993 128 T CB 0.245 69.076 68.868 -0.062 0.000 0.984 128 T HN 0.743 nan 8.240 nan 0.000 0.442 129 R N 2.345 122.844 120.500 -0.002 0.000 2.844 129 R HA 0.679 5.018 4.340 -0.003 0.000 0.264 129 R C -1.816 174.463 176.300 -0.035 0.000 1.077 129 R CA -1.078 55.019 56.100 -0.006 0.000 0.953 129 R CB 0.485 30.802 30.300 0.029 0.000 1.272 129 R HN 0.260 nan 8.270 nan 0.000 0.447 130 D N 0.897 121.277 120.400 -0.034 0.000 2.249 130 D HA 0.157 4.796 4.640 -0.003 0.000 0.246 130 D C 0.344 176.609 176.300 -0.058 0.000 1.114 130 D CA -0.390 53.580 54.000 -0.050 0.000 0.854 130 D CB 1.919 42.696 40.800 -0.038 0.000 1.132 130 D HN 0.413 nan 8.370 nan 0.000 0.461 131 L N 3.446 124.615 121.223 -0.090 0.000 2.209 131 L HA 0.223 4.561 4.340 -0.003 0.000 0.207 131 L C -0.176 176.649 176.870 -0.076 0.000 1.094 131 L CA 1.383 56.151 54.840 -0.121 0.000 0.790 131 L CB 0.116 42.066 42.059 -0.181 0.000 0.932 131 L HN 0.335 nan 8.230 nan 0.000 0.447 132 L N -0.559 120.631 121.223 -0.055 0.000 2.434 132 L HA 0.428 4.766 4.340 -0.003 0.000 0.260 132 L C -2.274 174.578 176.870 -0.029 0.000 0.983 132 L CA -2.022 52.798 54.840 -0.033 0.000 0.820 132 L CB 1.566 43.612 42.059 -0.022 0.000 1.361 132 L HN -0.229 nan 8.230 nan 0.000 0.410 133 P HA 0.156 nan 4.420 nan 0.000 0.257 133 P C 0.221 177.509 177.300 -0.020 0.000 1.162 133 P CA 0.914 64.003 63.100 -0.019 0.000 0.762 133 P CB 0.188 31.881 31.700 -0.012 0.000 0.753 137 V N 0.460 120.266 119.914 -0.180 0.000 2.735 137 V HA 0.820 4.938 4.120 -0.003 0.000 0.310 137 V C -0.473 175.403 176.094 -0.364 0.000 1.061 137 V CA -0.504 61.607 62.300 -0.315 0.000 0.913 137 V CB 1.692 33.218 31.823 -0.495 0.000 1.005 137 V HN 0.620 nan 8.190 nan 0.000 0.428 138 T N 4.068 118.399 114.554 -0.371 0.000 2.792 138 T HA 0.725 5.073 4.350 -0.003 0.000 0.280 138 T C -1.159 173.312 174.700 -0.381 0.000 0.990 138 T CA -0.199 61.721 62.100 -0.300 0.000 0.960 138 T CB 0.359 69.142 68.868 -0.141 0.000 0.939 138 T HN 0.513 nan 8.240 nan 0.000 0.439 139 F N 4.218 124.083 119.950 -0.142 0.000 2.421 139 F HA 0.652 5.177 4.527 -0.003 0.000 0.337 139 F C -0.315 175.297 175.800 -0.313 0.000 1.105 139 F CA -0.927 57.028 58.000 -0.075 0.000 1.049 139 F CB 1.321 40.327 39.000 0.010 0.000 1.139 139 F HN 0.489 nan 8.300 nan 0.000 0.479 140 F N 2.335 122.411 119.950 0.210 0.000 2.493 140 F HA 0.641 5.166 4.527 -0.002 0.000 0.329 140 F C -0.744 175.059 175.800 0.005 0.000 1.126 140 F CA -1.153 56.914 58.000 0.112 0.000 0.937 140 F CB 1.643 40.669 39.000 0.043 0.000 1.146 140 F HN -0.018 nan 8.300 nan 0.000 0.442 141 V N 2.131 122.080 119.914 0.059 0.000 2.487 141 V HA 0.628 4.747 4.120 -0.003 0.000 0.298 141 V C -0.575 175.445 176.094 -0.123 0.000 1.028 141 V CA -0.610 61.597 62.300 -0.154 0.000 0.860 141 V CB 1.635 33.153 31.823 -0.508 0.000 0.991 141 V HN 0.719 nan 8.190 nan 0.000 0.427 142 E N 2.129 122.219 120.200 -0.182 0.000 2.423 142 E HA 0.423 4.771 4.350 -0.003 0.000 0.269 142 E C 0.261 176.768 176.600 -0.155 0.000 0.948 142 E CA -0.500 55.807 56.400 -0.155 0.000 0.802 142 E CB 1.790 31.361 29.700 -0.215 0.000 1.339 142 E HN 0.496 nan 8.360 nan 0.000 0.445 143 D N 0.293 120.693 120.400 -0.001 0.000 2.123 143 D HA -0.131 4.508 4.640 -0.003 0.000 0.196 143 D C 1.006 177.383 176.300 0.128 0.000 0.992 143 D CA 1.714 55.767 54.000 0.088 0.000 0.833 143 D CB -0.029 40.890 40.800 0.198 0.000 0.954 143 D HN 0.600 nan 8.370 nan 0.000 0.455 144 W N -0.039 121.302 121.300 0.068 0.000 3.127 144 W HA 0.478 5.136 4.660 -0.003 0.000 0.344 144 W C -0.226 176.410 176.519 0.195 0.000 1.151 144 W CA -0.297 57.116 57.345 0.114 0.000 1.765 144 W CB -0.166 29.362 29.460 0.114 0.000 1.085 144 W HN -0.231 nan 8.180 nan 0.000 0.596 145 V N 1.533 121.130 119.914 -0.527 0.000 2.891 145 V HA 0.456 4.574 4.120 -0.003 0.000 0.304 145 V C -1.402 174.456 176.094 -0.393 0.000 1.171 145 V CA -0.573 61.397 62.300 -0.551 0.000 0.943 145 V CB 2.475 33.707 31.823 -0.986 0.000 1.037 145 V HN 0.088 nan 8.190 nan 0.000 0.427 146 E N 5.609 125.659 120.200 -0.250 0.000 2.191 146 E HA 0.599 4.948 4.350 -0.003 0.000 0.263 146 E C -0.999 175.635 176.600 0.056 0.000 0.881 146 E CA -0.594 55.777 56.400 -0.050 0.000 0.757 146 E CB 1.708 31.423 29.700 0.025 0.000 1.147 146 E HN 0.727 nan 8.360 nan 0.000 0.414 150 A N 1.991 124.765 122.820 -0.077 0.000 2.393 150 A HA 0.881 5.200 4.320 -0.003 0.000 0.306 150 A C -1.011 176.517 177.584 -0.094 0.000 1.050 150 A CA -0.701 51.277 52.037 -0.098 0.000 0.724 150 A CB 1.547 20.500 19.000 -0.078 0.000 1.248 150 A HN 0.548 nan 8.150 nan 0.000 0.424 151 K N 2.543 122.888 120.400 -0.093 0.000 2.367 151 K HA 0.508 4.826 4.320 -0.003 0.000 0.263 151 K C -1.196 175.346 176.600 -0.097 0.000 1.000 151 K CA -0.059 56.178 56.287 -0.083 0.000 0.891 151 K CB 1.460 33.927 32.500 -0.055 0.000 1.117 151 K HN 0.639 nan 8.250 nan 0.000 0.443 152 I N 4.989 125.478 120.570 -0.136 0.000 2.304 152 I HA 0.223 4.392 4.170 -0.003 0.000 0.291 152 I C -2.185 173.886 176.117 -0.077 0.000 1.018 152 I CA -2.580 58.643 61.300 -0.128 0.000 1.260 152 I CB 0.740 38.606 38.000 -0.222 0.000 1.390 152 I HN 0.240 nan 8.210 nan 0.000 0.475 153 P HA 0.048 nan 4.420 nan 0.000 0.268 153 P C 0.437 177.732 177.300 -0.010 0.000 1.208 153 P CA -0.059 63.027 63.100 -0.023 0.000 0.777 153 P CB 0.553 32.243 31.700 -0.017 0.000 0.875 154 G N 0.845 109.647 108.800 0.003 0.000 2.611 154 G HA2 0.087 4.045 3.960 -0.003 0.000 0.273 154 G HA3 0.087 4.045 3.960 -0.003 0.000 0.273 154 G C -0.313 174.595 174.900 0.014 0.000 1.305 154 G CA -0.764 44.346 45.100 0.016 0.000 1.010 154 G HN 0.716 nan 8.290 nan 0.000 0.509 155 N N -1.304 117.407 118.700 0.018 0.000 2.740 155 N HA -0.166 4.572 4.740 -0.003 0.000 0.248 155 N C 0.929 176.447 175.510 0.014 0.000 1.062 155 N CA 1.030 54.089 53.050 0.015 0.000 0.704 155 N CB -0.968 37.525 38.487 0.011 0.000 0.968 155 N HN 1.641 nan 8.380 nan 0.000 0.547 156 G N -2.205 106.606 108.800 0.019 0.000 2.154 156 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.186 156 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.186 156 G C 0.403 175.313 174.900 0.016 0.000 1.000 156 G CA -0.171 44.941 45.100 0.019 0.000 0.664 156 G HN 0.765 nan 8.290 nan 0.000 0.513 157 G N -0.114 108.692 108.800 0.011 0.000 2.353 157 G HA2 0.476 4.435 3.960 -0.003 0.000 0.239 157 G HA3 0.476 4.435 3.960 -0.003 0.000 0.239 157 G C -0.054 174.851 174.900 0.009 0.000 1.295 157 G CA 1.150 46.250 45.100 -0.000 0.000 0.884 157 G HN 0.825 nan 8.290 nan 0.000 0.537 161 F N 4.576 124.554 119.950 0.046 0.000 2.590 161 F HA 0.266 4.791 4.527 -0.003 0.000 0.389 161 F C 0.978 176.752 175.800 -0.043 0.000 1.049 161 F CA 1.192 59.160 58.000 -0.054 0.000 1.199 161 F CB 0.353 39.324 39.000 -0.049 0.000 1.058 161 F HN 0.319 nan 8.300 nan 0.000 0.556 162 H N 3.914 122.608 119.070 -0.627 0.000 2.933 162 H HA 0.573 5.128 4.556 -0.003 0.000 0.310 162 H C -1.852 173.021 175.328 -0.759 0.000 1.351 162 H CA -1.303 54.439 56.048 -0.510 0.000 1.137 162 H CB 1.751 31.348 29.762 -0.275 0.000 1.853 162 H HN 0.577 nan 8.280 nan 0.000 0.539 163 K N 0.032 120.205 120.400 -0.378 0.000 2.533 163 K HA 0.587 4.905 4.320 -0.003 0.000 0.272 163 K C -1.825 174.659 176.600 -0.194 0.000 0.985 163 K CA -0.841 55.166 56.287 -0.467 0.000 0.876 163 K CB 2.716 35.023 32.500 -0.321 0.000 1.452 163 K HN 0.956 nan 8.250 nan 0.000 0.439 164 H N -1.895 117.236 119.070 0.102 0.000 3.024 164 H HA 0.327 4.882 4.556 -0.003 0.000 0.324 164 H C -0.185 175.200 175.328 0.095 0.000 1.347 164 H CA -1.197 54.907 56.048 0.094 0.000 1.182 164 H CB 1.161 30.992 29.762 0.114 0.000 1.889 164 H HN 0.695 nan 8.280 nan 0.000 0.528 165 R N 0.342 120.988 120.500 0.242 0.000 2.152 165 R HA -0.044 4.295 4.340 -0.003 0.000 0.232 165 R C -0.679 175.758 176.300 0.228 0.000 1.117 165 R CA 0.882 57.086 56.100 0.174 0.000 0.981 165 R CB -0.327 30.033 30.300 0.100 0.000 0.870 165 R HN 0.694 nan 8.270 nan 0.000 0.451 166 N N 1.879 120.749 118.700 0.283 0.000 2.454 166 N HA -0.061 4.677 4.740 -0.003 0.000 0.260 166 N C -0.516 175.224 175.510 0.382 0.000 1.218 166 N CA 0.198 53.408 53.050 0.266 0.000 0.904 166 N CB 0.679 39.232 38.487 0.110 0.000 1.065 166 N HN 0.201 nan 8.380 nan 0.000 0.462 167 E N 1.384 121.774 120.200 0.316 0.000 2.398 167 E HA -0.012 4.336 4.350 -0.003 0.000 0.263 167 E C -0.759 175.997 176.600 0.260 0.000 1.046 167 E CA -0.224 56.360 56.400 0.307 0.000 0.908 167 E CB 0.589 30.502 29.700 0.355 0.000 0.963 167 E HN 0.525 nan 8.360 nan 0.000 0.431 168 Q N 5.286 125.174 119.800 0.147 0.000 2.275 168 Q HA 0.314 4.652 4.340 -0.003 0.000 0.258 168 Q C -1.340 174.610 176.000 -0.084 0.000 0.960 168 Q CA -0.689 55.066 55.803 -0.081 0.000 0.801 168 Q CB 1.029 29.725 28.738 -0.070 0.000 1.302 168 Q HN 0.665 nan 8.270 nan 0.000 0.433 169 I N 0.133 120.523 120.570 -0.300 0.000 2.846 169 I HA 1.017 5.186 4.170 -0.003 0.000 0.307 169 I C -0.808 174.674 176.117 -1.059 0.000 1.053 169 I CA -0.478 60.396 61.300 -0.710 0.000 1.050 169 I CB 1.997 39.650 38.000 -0.579 0.000 1.239 169 I HN 0.704 nan 8.210 nan 0.000 0.439 170 G N 4.038 111.836 108.800 -1.669 0.000 2.548 170 G HA2 0.604 4.562 3.960 -0.003 0.000 0.301 170 G HA3 0.604 4.562 3.960 -0.003 0.000 0.301 170 G C -2.167 172.295 174.900 -0.730 0.000 1.349 170 G CA -0.642 43.813 45.100 -1.075 0.000 0.792 170 G HN 0.878 nan 8.290 nan 0.000 0.481 171 I N -0.656 119.742 120.570 -0.287 0.000 2.722 171 I HA 0.477 4.646 4.170 -0.003 0.000 0.292 171 I C -0.597 175.496 176.117 -0.040 0.000 1.267 171 I CA -0.808 60.401 61.300 -0.152 0.000 1.036 171 I CB 1.712 39.582 38.000 -0.217 0.000 1.281 171 I HN 0.833 nan 8.210 nan 0.000 0.423 172 C N 7.787 127.088 119.300 0.001 0.000 2.576 172 C HA 0.498 4.956 4.460 -0.003 0.000 0.401 172 C C 1.213 176.101 174.990 -0.170 0.000 1.314 172 C CA -0.307 58.745 59.018 0.058 0.000 1.855 172 C CB -0.976 26.805 27.740 0.067 0.000 2.537 172 C HN 0.652 nan 8.230 nan 0.000 0.578 173 I N 4.076 124.591 120.570 -0.092 0.000 3.817 173 I HA 0.578 4.746 4.170 -0.003 0.000 0.325 173 I C 0.383 176.612 176.117 0.186 0.000 1.550 173 I CA 0.005 61.184 61.300 -0.202 0.000 1.100 173 I CB -0.188 37.734 38.000 -0.130 0.000 1.216 173 I HN 0.784 nan 8.210 nan 0.000 0.481 174 G N -0.126 108.823 108.800 0.249 0.000 2.503 174 G HA2 0.480 4.439 3.960 -0.003 0.000 0.305 174 G HA3 0.480 4.439 3.960 -0.003 0.000 0.305 174 G C -0.136 174.898 174.900 0.224 0.000 1.575 174 G CA 0.038 45.300 45.100 0.270 0.000 0.890 174 G HN 0.696 nan 8.290 nan 0.000 0.612 175 G N 0.257 109.171 108.800 0.189 0.000 2.566 175 G HA2 0.458 4.416 3.960 -0.003 0.000 0.280 175 G HA3 0.458 4.416 3.960 -0.003 0.000 0.280 175 G C 0.684 175.686 174.900 0.169 0.000 1.225 175 G CA 0.856 46.046 45.100 0.150 0.000 0.966 175 G HN 2.456 nan 8.290 nan 0.000 0.560 176 G N -1.937 106.969 108.800 0.177 0.000 2.692 176 G HA2 0.976 4.935 3.960 -0.003 0.000 0.291 176 G HA3 0.976 4.935 3.960 -0.003 0.000 0.291 176 G C -1.119 173.939 174.900 0.262 0.000 1.423 176 G CA 0.412 45.599 45.100 0.145 0.000 0.843 176 G HN 2.194 nan 8.290 nan 0.000 0.486 177 Y N -1.481 118.825 120.300 0.009 0.000 2.662 177 Y HA 0.661 5.210 4.550 -0.003 0.000 0.334 177 Y C -1.158 174.733 175.900 -0.014 0.000 1.185 177 Y CA -1.531 56.571 58.100 0.004 0.000 1.074 177 Y CB 0.423 38.893 38.460 0.016 0.000 1.330 177 Y HN 0.477 nan 8.280 nan 0.000 0.458 181 V N 5.486 125.553 119.914 0.256 0.000 2.487 181 V HA 0.599 4.717 4.120 -0.003 0.000 0.298 181 V C 0.818 176.821 176.094 -0.152 0.000 1.028 181 V CA -0.489 61.741 62.300 -0.116 0.000 0.860 181 V CB 1.322 32.782 31.823 -0.604 0.000 0.991 181 V HN 1.147 nan 8.190 nan 0.000 0.427 182 E N 3.407 123.573 120.200 -0.057 0.000 3.425 182 E HA -0.308 4.041 4.350 -0.003 0.000 0.407 182 E C 1.478 178.197 176.600 0.197 0.000 1.572 182 E CA 1.956 58.424 56.400 0.113 0.000 1.556 182 E CB -1.107 28.609 29.700 0.026 0.000 1.586 182 E HN 1.038 nan 8.360 nan 0.000 0.451 183 G N 0.148 109.067 108.800 0.198 0.000 3.383 183 G HA2 0.271 4.229 3.960 -0.003 0.000 0.251 183 G HA3 0.271 4.229 3.960 -0.003 0.000 0.251 183 G C 0.101 175.105 174.900 0.174 0.000 1.203 183 G CA 0.510 45.699 45.100 0.148 0.000 0.852 183 G HN 0.382 nan 8.290 nan 0.000 0.531 184 C N 1.024 120.479 119.300 0.258 0.000 2.397 184 C HA 0.733 5.191 4.460 -0.003 0.000 0.325 184 C C -0.113 175.063 174.990 0.310 0.000 1.201 184 C CA -0.393 58.812 59.018 0.311 0.000 1.377 184 C CB 0.606 28.641 27.740 0.492 0.000 2.038 184 C HN 0.119 nan 8.230 nan 0.000 0.457 185 T N 5.422 120.060 114.554 0.140 0.000 2.770 185 T HA 0.558 4.907 4.350 -0.003 0.000 0.283 185 T C -0.381 174.241 174.700 -0.130 0.000 0.988 185 T CA -0.248 61.870 62.100 0.029 0.000 0.957 185 T CB 1.250 70.117 68.868 -0.002 0.000 0.930 185 T HN 0.592 nan 8.240 nan 0.000 0.443 186 V N 3.648 123.325 119.914 -0.395 0.000 2.628 186 V HA 0.392 4.510 4.120 -0.003 0.000 0.306 186 V C 0.438 176.303 176.094 -0.382 0.000 1.045 186 V CA -0.976 61.021 62.300 -0.506 0.000 0.905 186 V CB 2.004 33.222 31.823 -1.008 0.000 0.997 186 V HN 0.842 nan 8.190 nan 0.000 0.436 190 F N 1.727 121.672 119.950 -0.008 0.000 2.580 190 F HA 0.135 4.661 4.527 -0.003 0.000 0.398 190 F C 1.199 176.994 175.800 -0.010 0.000 1.023 190 F CA 2.438 60.445 58.000 0.011 0.000 1.188 190 F CB -0.017 38.997 39.000 0.023 0.000 1.005 190 F HN 0.824 nan 8.300 nan 0.000 0.546 191 G N 2.876 111.405 108.800 -0.453 0.000 2.194 191 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.236 191 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.236 191 G C 0.281 175.107 174.900 -0.124 0.000 0.987 191 G CA 0.011 44.935 45.100 -0.294 0.000 0.635 191 G HN 0.822 nan 8.290 nan 0.000 0.520 192 T N 1.802 116.307 114.554 -0.082 0.000 2.834 192 T HA 0.588 4.937 4.350 -0.003 0.000 0.298 192 T C 0.563 175.282 174.700 0.031 0.000 0.966 192 T CA 0.716 62.811 62.100 -0.009 0.000 1.141 192 T CB 1.585 70.434 68.868 -0.031 0.000 0.905 192 T HN 1.324 nan 8.240 nan 0.000 0.535 193 A N 3.539 126.408 122.820 0.080 0.000 2.312 193 A HA 0.783 5.101 4.320 -0.003 0.000 0.328 193 A C -0.805 176.874 177.584 0.158 0.000 1.158 193 A CA -0.888 51.148 52.037 -0.003 0.000 0.821 193 A CB 0.627 19.588 19.000 -0.065 0.000 1.170 193 A HN 0.887 nan 8.150 nan 0.000 0.490 194 Y N -1.253 118.990 120.300 -0.094 0.000 2.545 194 Y HA 0.824 5.373 4.550 -0.003 0.000 0.348 194 Y C -1.654 174.015 175.900 -0.384 0.000 1.002 194 Y CA -2.290 55.774 58.100 -0.060 0.000 1.039 194 Y CB 1.218 39.709 38.460 0.052 0.000 1.271 194 Y HN 0.408 nan 8.280 nan 0.000 0.467 195 F N 1.777 121.768 119.950 0.068 0.000 2.536 195 F HA 0.581 5.107 4.527 -0.003 0.000 0.322 195 F C -0.966 174.868 175.800 0.057 0.000 1.144 195 F CA -0.784 57.230 58.000 0.023 0.000 0.924 195 F CB 1.783 40.784 39.000 0.002 0.000 1.181 195 F HN 0.629 nan 8.300 nan 0.000 0.438 196 C N 3.298 122.699 119.300 0.169 0.000 2.293 196 C HA 0.401 4.860 4.460 -0.003 0.000 0.323 196 C C 0.269 175.312 174.990 0.089 0.000 1.240 196 C CA -1.008 58.023 59.018 0.022 0.000 1.497 196 C CB 0.225 27.823 27.740 -0.237 0.000 2.171 196 C HN 0.650 nan 8.230 nan 0.000 0.465 197 E N 2.871 123.135 120.200 0.106 0.000 2.409 197 E HA 0.148 4.497 4.350 -0.003 0.000 0.257 197 E C -2.125 174.533 176.600 0.096 0.000 1.150 197 E CA -1.275 55.193 56.400 0.112 0.000 0.942 197 E CB 0.191 29.953 29.700 0.103 0.000 0.979 197 E HN 0.379 nan 8.360 nan 0.000 0.447 198 P HA -0.076 nan 4.420 nan 0.000 0.263 198 P C -0.128 177.215 177.300 0.070 0.000 1.168 198 P CA 0.692 63.865 63.100 0.122 0.000 0.759 198 P CB 0.345 32.111 31.700 0.110 0.000 0.782 199 R N -0.509 120.023 120.500 0.052 0.000 3.922 199 R HA -0.209 4.129 4.340 -0.003 0.000 0.447 199 R C -0.143 176.122 176.300 -0.058 0.000 1.035 199 R CA 1.234 57.329 56.100 -0.008 0.000 1.289 199 R CB -2.341 27.968 30.300 0.015 0.000 1.906 199 R HN 0.619 nan 8.270 nan 0.000 0.540 200 E N 1.759 121.924 120.200 -0.057 0.000 2.257 200 E HA 0.058 4.406 4.350 -0.003 0.000 0.278 200 E C -0.389 176.102 176.600 -0.181 0.000 1.049 200 E CA -0.410 55.921 56.400 -0.115 0.000 0.876 200 E CB 0.516 30.133 29.700 -0.138 0.000 1.035 200 E HN 0.070 nan 8.360 nan 0.000 0.419 201 D N 3.511 123.731 120.400 -0.300 0.000 2.423 201 D HA 0.037 4.675 4.640 -0.003 0.000 0.238 201 D C 0.073 175.960 176.300 -0.688 0.000 1.142 201 D CA 0.773 54.357 54.000 -0.693 0.000 0.884 201 D CB 0.535 40.827 40.800 -0.848 0.000 1.199 201 D HN 0.530 nan 8.370 nan 0.000 0.438 202 H N -1.490 116.919 119.070 -1.100 0.000 3.037 202 H HA 0.650 5.204 4.556 -0.003 0.000 0.336 202 H C -0.644 174.384 175.328 -0.500 0.000 1.323 202 H CA -1.090 54.594 56.048 -0.608 0.000 1.159 202 H CB 1.069 30.547 29.762 -0.472 0.000 1.882 202 H HN 0.530 nan 8.280 nan 0.000 0.535 203 G N -0.528 108.308 108.800 0.059 0.000 2.548 203 G HA2 0.726 4.685 3.960 -0.003 0.000 0.301 203 G HA3 0.726 4.685 3.960 -0.003 0.000 0.301 203 G C -1.946 173.073 174.900 0.199 0.000 1.349 203 G CA -0.298 44.894 45.100 0.154 0.000 0.792 203 G HN 1.028 nan 8.290 nan 0.000 0.481 204 A N -0.738 122.194 122.820 0.187 0.000 2.589 204 A HA 0.781 5.099 4.320 -0.003 0.000 0.296 204 A C -1.706 175.967 177.584 0.149 0.000 1.062 204 A CA -0.385 51.772 52.037 0.199 0.000 0.686 204 A CB 1.500 20.648 19.000 0.246 0.000 1.282 204 A HN 1.696 nan 8.150 nan 0.000 0.404 205 I N 1.593 122.258 120.570 0.158 0.000 2.569 205 I HA 0.460 4.628 4.170 -0.003 0.000 0.290 205 I C -1.228 174.970 176.117 0.134 0.000 1.088 205 I CA -0.613 60.751 61.300 0.107 0.000 1.047 205 I CB 1.934 39.978 38.000 0.074 0.000 1.237 205 I HN 0.657 nan 8.210 nan 0.000 0.421 206 N N 7.064 125.819 118.700 0.093 0.000 2.527 206 N HA 0.345 5.083 4.740 -0.003 0.000 0.236 206 N C 0.176 175.727 175.510 0.069 0.000 0.999 206 N CA -0.313 52.802 53.050 0.108 0.000 0.935 206 N CB 0.811 39.334 38.487 0.059 0.000 1.132 206 N HN 0.636 nan 8.380 nan 0.000 0.511 207 R N 0.759 121.299 120.500 0.068 0.000 2.276 207 R HA 0.053 4.392 4.340 -0.003 0.000 0.196 207 R C 0.976 177.298 176.300 0.037 0.000 0.961 207 R CA 0.004 56.129 56.100 0.042 0.000 1.024 207 R CB 0.049 30.368 30.300 0.032 0.000 0.940 207 R HN 0.597 nan 8.270 nan 0.000 0.480 208 S N 1.412 117.140 115.700 0.047 0.000 2.617 208 S HA -0.046 4.423 4.470 -0.003 0.000 0.255 208 S C 0.892 175.511 174.600 0.032 0.000 1.318 208 S CA -0.416 57.808 58.200 0.039 0.000 0.978 208 S CB 0.652 63.881 63.200 0.050 0.000 0.961 208 S HN 0.356 nan 8.310 nan 0.000 0.582 209 E N -0.351 119.865 120.200 0.026 0.000 2.501 209 E HA 0.196 4.544 4.350 -0.003 0.000 0.200 209 E C -0.018 176.594 176.600 0.020 0.000 1.016 209 E CA -0.472 55.940 56.400 0.020 0.000 0.921 209 E CB -0.250 29.459 29.700 0.015 0.000 1.034 209 E HN 0.739 nan 8.360 nan 0.000 0.468 210 K N 1.167 121.583 120.400 0.027 0.000 2.435 210 K HA 0.309 4.627 4.320 -0.003 0.000 0.251 210 K C -0.480 176.137 176.600 0.029 0.000 0.954 210 K CA -0.958 55.344 56.287 0.026 0.000 0.820 210 K CB 1.840 34.357 32.500 0.029 0.000 1.292 210 K HN -0.016 nan 8.250 nan 0.000 0.436 211 E N 1.032 121.244 120.200 0.019 0.000 2.422 211 E HA 0.133 4.481 4.350 -0.003 0.000 0.260 211 E C -0.724 175.892 176.600 0.026 0.000 1.108 211 E CA -0.635 55.771 56.400 0.010 0.000 0.943 211 E CB 0.767 30.465 29.700 -0.003 0.000 0.961 211 E HN 0.629 nan 8.360 nan 0.000 0.443 212 S N 1.343 117.045 115.700 0.003 0.000 2.526 212 S HA 0.502 4.971 4.470 -0.003 0.000 0.293 212 S C -0.758 173.823 174.600 -0.031 0.000 1.092 212 S CA -1.186 57.037 58.200 0.038 0.000 0.980 212 S CB 1.440 64.721 63.200 0.136 0.000 1.048 212 S HN 0.510 nan 8.310 nan 0.000 0.483 213 K N 1.500 121.924 120.400 0.040 0.000 2.164 213 K HA 0.736 5.054 4.320 -0.003 0.000 0.258 213 K C -0.540 176.083 176.600 0.039 0.000 0.951 213 K CA -0.527 55.769 56.287 0.015 0.000 0.844 213 K CB 1.879 34.408 32.500 0.047 0.000 1.099 213 K HN 0.875 nan 8.250 nan 0.000 0.435 214 S N 1.377 117.076 115.700 -0.002 0.000 2.588 214 S HA 0.602 5.070 4.470 -0.003 0.000 0.275 214 S C -0.678 173.922 174.600 -0.002 0.000 1.130 214 S CA -0.986 57.239 58.200 0.042 0.000 0.855 214 S CB 0.911 64.176 63.200 0.108 0.000 1.116 214 S HN 0.454 nan 8.310 nan 0.000 0.472 215 I N 2.154 122.709 120.570 -0.025 0.000 2.362 215 I HA 0.424 4.593 4.170 -0.003 0.000 0.289 215 I C -0.780 175.274 176.117 -0.104 0.000 0.994 215 I CA -0.691 60.563 61.300 -0.077 0.000 1.158 215 I CB 1.417 39.336 38.000 -0.135 0.000 1.315 215 I HN 0.589 nan 8.210 nan 0.000 0.451 216 N N 8.268 126.909 118.700 -0.099 0.000 2.399 216 N HA 0.561 5.299 4.740 -0.003 0.000 0.284 216 N C -1.035 174.265 175.510 -0.350 0.000 1.025 216 N CA -0.427 52.513 53.050 -0.183 0.000 0.885 216 N CB 2.836 41.303 38.487 -0.033 0.000 1.339 216 N HN 0.423 nan 8.380 nan 0.000 0.487 217 I N 2.068 122.308 120.570 -0.550 0.000 2.406 217 I HA 0.427 4.596 4.170 -0.003 0.000 0.290 217 I C -0.815 174.786 176.117 -0.859 0.000 0.999 217 I CA -0.717 60.226 61.300 -0.595 0.000 1.124 217 I CB 0.946 38.634 38.000 -0.519 0.000 1.289 217 I HN 0.232 nan 8.210 nan 0.000 0.441 218 F N 5.731 125.365 119.950 -0.526 0.000 2.427 218 F HA 0.528 5.053 4.527 -0.002 0.000 0.346 218 F C -0.439 174.981 175.800 -0.634 0.000 1.120 218 F CA -0.544 57.204 58.000 -0.420 0.000 1.033 218 F CB 1.111 39.983 39.000 -0.212 0.000 1.126 218 F HN 0.185 nan 8.300 nan 0.000 0.462 219 F N 4.374 124.434 119.950 0.183 0.000 2.445 219 F HA 0.463 4.989 4.527 -0.003 0.000 0.348 219 F C -2.299 173.597 175.800 0.160 0.000 1.125 219 F CA -2.317 55.791 58.000 0.179 0.000 0.983 219 F CB 1.131 40.259 39.000 0.213 0.000 1.198 219 F HN 0.227 nan 8.300 nan 0.000 0.436 220 P HA 0.332 nan 4.420 nan 0.000 0.302 220 P C -2.772 174.555 177.300 0.045 0.000 1.307 220 P CA -2.019 61.191 63.100 0.182 0.000 0.754 220 P CB 0.184 31.968 31.700 0.139 0.000 1.298 221 P HA 0.070 nan 4.420 nan 0.000 0.265 221 P C 0.699 177.835 177.300 -0.274 0.000 1.187 221 P CA 0.468 63.474 63.100 -0.156 0.000 0.766 221 P CB 0.374 31.963 31.700 -0.184 0.000 0.820 222 R N 2.183 122.373 120.500 -0.518 0.000 2.142 222 R HA 0.070 4.408 4.340 -0.003 0.000 0.204 222 R C 0.967 176.782 176.300 -0.807 0.000 1.059 222 R CA 0.883 56.507 56.100 -0.793 0.000 1.055 222 R CB -0.095 29.364 30.300 -1.401 0.000 0.976 222 R HN 0.393 nan 8.270 nan 0.000 0.483 223 Y N -0.120 119.865 120.300 -0.526 0.000 2.500 223 Y HA 0.325 4.873 4.550 -0.003 0.000 0.284 223 Y C 0.198 175.808 175.900 -0.483 0.000 1.118 223 Y CA -0.131 57.682 58.100 -0.479 0.000 1.241 223 Y CB 0.564 38.700 38.460 -0.540 0.000 1.171 223 Y HN -0.072 nan 8.280 nan 0.000 0.540 224 N N 1.865 120.302 118.700 -0.439 0.000 2.817 224 N HA 0.235 4.973 4.740 -0.003 0.000 0.234 224 N C -0.592 174.706 175.510 -0.354 0.000 1.066 224 N CA -0.125 52.654 53.050 -0.453 0.000 0.926 224 N CB 1.307 39.340 38.487 -0.757 0.000 1.176 224 N HN 0.272 nan 8.380 nan 0.000 0.506 225 R N 0.000 120.356 120.500 -0.239 0.000 2.786 225 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 225 R CA 0.000 55.994 56.100 -0.177 0.000 0.921 225 R CB 0.000 30.205 30.300 -0.158 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535