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 2v0o_1_A DATA FIRST_RESID 2 DATA SEQUENCE PMAYFVENFW GEKNSGFDVL YHNMKHGQIS TKELADFVRE RATIEEAYSR DATA SEQUENCE SMTKLAKSAS NYSQLGTFAP VWDVFKTSTE KLANCHLDLV RKLQELIKEV DATA SEQUENCE QKYGEEQVKS HKKTKEEVAG TLEAVQTIQS ITQALQKSKE NYNAKCVEQE DATA SEQUENCE RLKKEGATQR EIEKAAVKSK KATDTYKLYV EKYALAKADF EQKMTETAQK DATA SEQUENCE FQDIEETHLI HIKEIIGSLS NAIKEIHLQI GQVHEEFINN MANTTVESLI DATA SEQUENCE QKFAESKGTG KERPGLIEFE ECD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.118 63.100 0.030 0.000 0.800 2 P CB 0.000 31.708 31.700 0.014 0.000 0.726 3 M N 1.569 121.146 119.600 -0.038 0.000 2.243 3 M HA 0.489 4.966 4.480 -0.005 0.000 0.341 3 M C 0.166 176.339 176.300 -0.212 0.000 1.130 3 M CA 0.120 55.289 55.300 -0.219 0.000 1.162 3 M CB 1.170 33.464 32.600 -0.510 0.000 1.497 3 M HN 0.154 nan 8.290 nan 0.000 0.456 4 A N 4.712 127.436 122.820 -0.159 0.000 3.004 4 A HA 0.191 4.508 4.320 -0.005 0.000 0.286 4 A C -0.093 177.518 177.584 0.045 0.000 1.632 4 A CA -0.334 51.695 52.037 -0.013 0.000 1.339 4 A CB -0.839 18.183 19.000 0.036 0.000 1.136 4 A HN 0.980 nan 8.150 nan 0.000 0.577 5 Y N 0.412 120.821 120.300 0.180 0.000 2.242 5 Y HA -0.190 4.358 4.550 -0.005 0.000 0.291 5 Y C 1.719 177.910 175.900 0.485 0.000 1.137 5 Y CA 1.954 60.226 58.100 0.288 0.000 1.181 5 Y CB -0.370 38.267 38.460 0.296 0.000 0.989 5 Y HN 0.726 nan 8.280 nan 0.000 0.527 6 F N -1.634 118.513 119.950 0.329 0.000 2.206 6 F HA -0.186 4.339 4.527 -0.005 0.000 0.298 6 F C 2.161 178.096 175.800 0.225 0.000 1.090 6 F CA 0.320 58.508 58.000 0.312 0.000 1.323 6 F CB -0.244 38.803 39.000 0.078 0.000 1.028 6 F HN -0.157 nan 8.300 nan 0.000 0.492 7 V N 0.143 120.248 119.914 0.318 0.000 2.307 7 V HA -0.262 3.856 4.120 -0.005 0.000 0.245 7 V C 1.882 178.137 176.094 0.268 0.000 1.045 7 V CA 1.902 64.310 62.300 0.180 0.000 1.024 7 V CB -0.502 31.436 31.823 0.193 0.000 0.651 7 V HN 0.290 nan 8.190 nan 0.000 0.449 8 E N 0.106 120.484 120.200 0.297 0.000 2.204 8 E HA -0.117 4.230 4.350 -0.005 0.000 0.194 8 E C 1.469 178.250 176.600 0.301 0.000 0.989 8 E CA 0.940 57.533 56.400 0.321 0.000 0.824 8 E CB -0.043 29.771 29.700 0.189 0.000 0.756 8 E HN 0.565 nan 8.360 nan 0.000 0.477 9 N N -0.611 118.202 118.700 0.189 0.000 2.184 9 N HA 0.069 4.806 4.740 -0.005 0.000 0.206 9 N C -0.488 174.801 175.510 -0.368 0.000 1.151 9 N CA 0.167 53.191 53.050 -0.043 0.000 0.878 9 N CB 0.706 39.120 38.487 -0.121 0.000 1.014 9 N HN 0.029 nan 8.380 nan 0.000 0.512 10 F N -0.408 119.425 119.950 -0.194 0.000 2.664 10 F HA 0.327 4.851 4.527 -0.005 0.000 0.322 10 F C 0.412 175.978 175.800 -0.391 0.000 1.324 10 F CA -0.818 57.017 58.000 -0.276 0.000 1.154 10 F CB 0.042 38.853 39.000 -0.315 0.000 1.236 10 F HN -0.054 nan 8.300 nan 0.000 0.532 11 W N -0.120 121.287 121.300 0.179 0.000 4.432 11 W HA 0.648 5.306 4.660 -0.005 0.000 0.381 11 W C 1.211 177.835 176.519 0.174 0.000 3.372 11 W CA 0.613 58.088 57.345 0.217 0.000 1.285 11 W CB -0.882 28.682 29.460 0.173 0.000 2.109 11 W HN 0.263 nan 8.180 nan 0.000 0.373 12 G N 1.008 110.052 108.800 0.407 0.000 2.781 12 G HA2 -0.269 3.689 3.960 -0.005 0.000 0.683 12 G HA3 -0.269 3.689 3.960 -0.005 0.000 0.683 12 G C 0.421 175.443 174.900 0.203 0.000 1.390 12 G CA 0.008 45.244 45.100 0.227 0.000 0.850 12 G HN 0.567 nan 8.290 nan 0.000 0.557 13 E N -0.101 120.177 120.200 0.129 0.000 2.204 13 E HA -0.055 4.292 4.350 -0.005 0.000 0.194 13 E C 1.948 178.594 176.600 0.076 0.000 0.989 13 E CA 1.291 57.748 56.400 0.096 0.000 0.824 13 E CB -0.020 29.718 29.700 0.063 0.000 0.756 13 E HN 0.589 nan 8.360 nan 0.000 0.477 14 K N 0.460 120.907 120.400 0.079 0.000 2.418 14 K HA 0.044 4.361 4.320 -0.005 0.000 0.195 14 K C -0.122 176.508 176.600 0.049 0.000 1.035 14 K CA 0.580 56.902 56.287 0.057 0.000 1.003 14 K CB -0.126 32.411 32.500 0.062 0.000 0.793 14 K HN 0.155 nan 8.250 nan 0.000 0.494 15 N N 0.143 118.890 118.700 0.077 0.000 2.725 15 N HA -0.196 4.542 4.740 -0.005 0.000 0.249 15 N C 0.351 175.950 175.510 0.149 0.000 1.103 15 N CA 0.500 53.586 53.050 0.059 0.000 0.707 15 N CB -1.106 37.227 38.487 -0.258 0.000 1.043 15 N HN 0.290 nan 8.380 nan 0.000 0.553 16 S N -2.512 113.291 115.700 0.172 0.000 2.556 16 S HA 0.195 4.663 4.470 -0.005 0.000 0.216 16 S C 2.060 176.788 174.600 0.214 0.000 0.970 16 S CA 0.200 58.506 58.200 0.176 0.000 0.912 16 S CB 0.439 63.716 63.200 0.129 0.000 0.790 16 S HN 0.510 nan 8.310 nan 0.000 0.504 17 G N 1.715 110.669 108.800 0.256 0.000 2.469 17 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.219 17 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.219 17 G C 1.062 176.054 174.900 0.153 0.000 1.150 17 G CA 0.995 46.255 45.100 0.267 0.000 0.763 17 G HN 0.557 nan 8.290 nan 0.000 0.561 18 F N 1.728 121.725 119.950 0.079 0.000 2.095 18 F HA -0.092 4.432 4.527 -0.005 0.000 0.298 18 F C 2.175 177.952 175.800 -0.039 0.000 1.104 18 F CA 2.041 60.069 58.000 0.047 0.000 1.232 18 F CB -0.348 38.729 39.000 0.129 0.000 0.987 18 F HN 0.233 nan 8.300 nan 0.000 0.475 19 D N -0.099 120.340 120.400 0.066 0.000 2.092 19 D HA -0.190 4.447 4.640 -0.005 0.000 0.193 19 D C 2.281 178.522 176.300 -0.098 0.000 0.994 19 D CA 1.892 55.878 54.000 -0.024 0.000 0.828 19 D CB -0.319 40.592 40.800 0.184 0.000 0.963 19 D HN 0.187 nan 8.370 nan 0.000 0.450 20 V N 0.490 120.382 119.914 -0.036 0.000 2.255 20 V HA -0.256 3.861 4.120 -0.005 0.000 0.247 20 V C 2.672 178.559 176.094 -0.345 0.000 1.051 20 V CA 1.474 63.741 62.300 -0.055 0.000 1.018 20 V CB -0.582 31.296 31.823 0.091 0.000 0.641 20 V HN 0.329 nan 8.190 nan 0.000 0.445 21 L N -1.285 119.561 121.223 -0.628 0.000 2.042 21 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 21 L C 2.513 178.583 176.870 -1.334 0.000 1.076 21 L CA 2.266 56.483 54.840 -1.039 0.000 0.749 21 L CB -0.731 40.663 42.059 -1.109 0.000 0.893 21 L HN 0.465 nan 8.230 nan 0.000 0.432 22 Y N 0.125 119.523 120.300 -1.502 0.000 2.145 22 Y HA -0.269 4.279 4.550 -0.005 0.000 0.286 22 Y C 2.812 178.146 175.900 -0.944 0.000 1.145 22 Y CA 1.704 58.964 58.100 -1.401 0.000 1.148 22 Y CB -0.280 37.443 38.460 -1.227 0.000 0.981 22 Y HN 0.194 nan 8.280 nan 0.000 0.507 23 H N -0.767 117.902 119.070 -0.669 0.000 2.462 23 H HA -0.089 4.464 4.556 -0.005 0.000 0.292 23 H C 1.870 176.547 175.328 -1.084 0.000 1.049 23 H CA 1.301 56.889 56.048 -0.767 0.000 1.334 23 H CB -0.485 29.040 29.762 -0.396 0.000 1.404 23 H HN 0.419 nan 8.280 nan 0.000 0.544 24 N N 0.834 119.182 118.700 -0.586 0.000 2.166 24 N HA -0.128 4.609 4.740 -0.005 0.000 0.186 24 N C 2.044 177.311 175.510 -0.406 0.000 1.019 24 N CA 0.826 53.672 53.050 -0.339 0.000 0.856 24 N CB -0.154 38.184 38.487 -0.250 0.000 0.993 24 N HN 0.234 nan 8.380 nan 0.000 0.426 25 M N 0.017 119.254 119.600 -0.606 0.000 2.117 25 M HA -0.139 4.338 4.480 -0.005 0.000 0.262 25 M C 1.185 177.130 176.300 -0.592 0.000 1.065 25 M CA 1.392 56.335 55.300 -0.595 0.000 1.114 25 M CB 0.016 32.195 32.600 -0.701 0.000 1.361 25 M HN 0.008 nan 8.290 nan 0.000 0.408 26 K N -0.370 119.624 120.400 -0.676 0.000 2.211 26 K HA -0.138 4.179 4.320 -0.005 0.000 0.203 26 K C 1.460 177.951 176.600 -0.182 0.000 1.050 26 K CA 1.543 57.597 56.287 -0.387 0.000 0.945 26 K CB -0.974 31.251 32.500 -0.459 0.000 0.732 26 K HN 0.661 nan 8.250 nan 0.000 0.451 27 H N -0.723 118.269 119.070 -0.129 0.000 2.524 27 H HA 0.011 4.564 4.556 -0.005 0.000 0.282 27 H C 1.922 177.211 175.328 -0.065 0.000 1.016 27 H CA 0.438 56.440 56.048 -0.077 0.000 1.270 27 H CB 0.023 29.741 29.762 -0.073 0.000 1.394 27 H HN 0.300 nan 8.280 nan 0.000 0.568 28 G N 0.458 109.234 108.800 -0.040 0.000 2.498 28 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.219 28 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.219 28 G C 1.367 176.237 174.900 -0.050 0.000 1.119 28 G CA 0.293 45.282 45.100 -0.185 0.000 0.766 28 G HN 0.448 nan 8.290 nan 0.000 0.552 29 Q N -0.417 119.378 119.800 -0.009 0.000 2.137 29 Q HA 0.074 4.412 4.340 -0.005 0.000 0.198 29 Q C 2.523 178.535 176.000 0.020 0.000 0.960 29 Q CA 0.534 56.312 55.803 -0.042 0.000 0.847 29 Q CB -0.092 28.603 28.738 -0.071 0.000 0.915 29 Q HN 0.530 nan 8.270 nan 0.000 0.448 30 I N 0.616 121.216 120.570 0.051 0.000 2.118 30 I HA -0.329 3.838 4.170 -0.005 0.000 0.241 30 I C 2.290 178.451 176.117 0.073 0.000 1.070 30 I CA 1.186 62.519 61.300 0.056 0.000 1.327 30 I CB -0.354 37.678 38.000 0.054 0.000 1.034 30 I HN 0.073 nan 8.210 nan 0.000 0.405 31 S N 0.168 115.931 115.700 0.106 0.000 2.387 31 S HA -0.200 4.268 4.470 -0.005 0.000 0.230 31 S C 2.029 176.715 174.600 0.144 0.000 1.035 31 S CA 2.052 60.333 58.200 0.134 0.000 1.014 31 S CB -0.550 62.778 63.200 0.214 0.000 0.836 31 S HN 0.510 nan 8.310 nan 0.000 0.466 32 T N 2.036 116.695 114.554 0.175 0.000 2.777 32 T HA -0.036 4.311 4.350 -0.005 0.000 0.266 32 T C 1.762 176.530 174.700 0.113 0.000 1.040 32 T CA 1.040 63.247 62.100 0.179 0.000 1.141 32 T CB -0.160 68.816 68.868 0.180 0.000 0.868 32 T HN 0.399 nan 8.240 nan 0.000 0.444 33 K N 0.879 121.325 120.400 0.077 0.000 2.097 33 K HA -0.051 4.266 4.320 -0.005 0.000 0.205 33 K C 2.432 179.075 176.600 0.073 0.000 1.050 33 K CA 1.096 57.420 56.287 0.061 0.000 0.938 33 K CB -0.034 32.490 32.500 0.040 0.000 0.718 33 K HN 0.464 nan 8.250 nan 0.000 0.442 34 E N 0.617 120.863 120.200 0.076 0.000 2.152 34 E HA -0.165 4.182 4.350 -0.005 0.000 0.192 34 E C 1.979 178.647 176.600 0.113 0.000 0.983 34 E CA 0.581 57.031 56.400 0.084 0.000 0.818 34 E CB 0.007 29.745 29.700 0.064 0.000 0.758 34 E HN 0.103 nan 8.360 nan 0.000 0.467 35 L N 1.159 122.441 121.223 0.099 0.000 2.027 35 L HA -0.078 4.259 4.340 -0.005 0.000 0.206 35 L C 2.284 179.246 176.870 0.154 0.000 1.074 35 L CA 1.845 56.748 54.840 0.106 0.000 0.745 35 L CB -0.544 41.557 42.059 0.070 0.000 0.898 35 L HN 0.008 nan 8.230 nan 0.000 0.433 36 A N -0.759 122.134 122.820 0.122 0.000 1.908 36 A HA -0.315 4.003 4.320 -0.005 0.000 0.218 36 A C 2.076 179.723 177.584 0.104 0.000 1.181 36 A CA 2.052 54.152 52.037 0.106 0.000 0.627 36 A CB -1.086 17.964 19.000 0.083 0.000 0.818 36 A HN 0.613 nan 8.150 nan 0.000 0.445 37 D N -1.706 118.759 120.400 0.108 0.000 2.144 37 D HA -0.172 4.466 4.640 -0.005 0.000 0.199 37 D C 1.618 177.983 176.300 0.109 0.000 0.984 37 D CA 1.369 55.424 54.000 0.091 0.000 0.834 37 D CB -0.234 40.617 40.800 0.085 0.000 0.955 37 D HN 0.407 nan 8.370 nan 0.000 0.465 38 F N 0.166 120.127 119.950 0.018 0.000 2.146 38 F HA -0.117 4.407 4.527 -0.005 0.000 0.298 38 F C 2.010 177.818 175.800 0.013 0.000 1.096 38 F CA 1.059 59.067 58.000 0.014 0.000 1.275 38 F CB -0.132 38.876 39.000 0.013 0.000 1.008 38 F HN -0.099 nan 8.300 nan 0.000 0.480 39 V N 0.613 120.638 119.914 0.185 0.000 2.548 39 V HA -0.221 3.896 4.120 -0.005 0.000 0.249 39 V C 2.396 178.487 176.094 -0.004 0.000 1.055 39 V CA 1.777 64.130 62.300 0.089 0.000 1.065 39 V CB -0.727 31.171 31.823 0.123 0.000 0.681 39 V HN 0.253 nan 8.190 nan 0.000 0.462 40 R N 0.077 120.579 120.500 0.003 0.000 2.081 40 R HA -0.205 4.133 4.340 -0.005 0.000 0.235 40 R C 2.392 178.659 176.300 -0.055 0.000 1.131 40 R CA 1.718 57.810 56.100 -0.013 0.000 0.960 40 R CB -0.233 30.070 30.300 0.004 0.000 0.856 40 R HN 0.449 nan 8.270 nan 0.000 0.436 41 E N 0.713 120.848 120.200 -0.110 0.000 2.152 41 E HA -0.164 4.183 4.350 -0.005 0.000 0.192 41 E C 1.840 178.328 176.600 -0.186 0.000 0.983 41 E CA 1.133 57.443 56.400 -0.150 0.000 0.818 41 E CB -0.000 29.584 29.700 -0.193 0.000 0.758 41 E HN -0.002 nan 8.360 nan 0.000 0.467 42 R N 0.311 120.658 120.500 -0.255 0.000 2.092 42 R HA 0.076 4.413 4.340 -0.005 0.000 0.231 42 R C 2.035 178.285 176.300 -0.083 0.000 1.119 42 R CA 1.690 57.670 56.100 -0.200 0.000 0.970 42 R CB -0.841 29.332 30.300 -0.212 0.000 0.864 42 R HN 0.170 nan 8.270 nan 0.000 0.440 43 A N -0.796 121.991 122.820 -0.054 0.000 1.930 43 A HA -0.093 4.224 4.320 -0.005 0.000 0.217 43 A C 2.174 179.755 177.584 -0.006 0.000 1.175 43 A CA 1.891 53.920 52.037 -0.014 0.000 0.627 43 A CB -0.938 18.060 19.000 -0.003 0.000 0.815 43 A HN 0.455 nan 8.150 nan 0.000 0.443 44 T N 0.469 115.009 114.554 -0.024 0.000 2.708 44 T HA -0.117 4.230 4.350 -0.005 0.000 0.266 44 T C 1.764 176.462 174.700 -0.003 0.000 1.037 44 T CA 1.677 63.769 62.100 -0.015 0.000 1.146 44 T CB -0.422 68.430 68.868 -0.028 0.000 0.865 44 T HN 0.461 nan 8.240 nan 0.000 0.435 45 I N 0.828 121.387 120.570 -0.018 0.000 2.252 45 I HA -0.108 4.059 4.170 -0.005 0.000 0.245 45 I C 2.657 178.799 176.117 0.042 0.000 1.102 45 I CA 1.019 62.319 61.300 0.001 0.000 1.385 45 I CB -0.333 37.649 38.000 -0.031 0.000 1.064 45 I HN 0.117 nan 8.210 nan 0.000 0.414 46 E N 0.651 120.875 120.200 0.041 0.000 2.153 46 E HA -0.256 4.091 4.350 -0.005 0.000 0.194 46 E C 1.969 178.647 176.600 0.130 0.000 0.988 46 E CA 1.132 57.592 56.400 0.099 0.000 0.811 46 E CB -0.154 29.603 29.700 0.095 0.000 0.746 46 E HN 0.572 nan 8.360 nan 0.000 0.466 47 E N 0.345 120.593 120.200 0.080 0.000 2.112 47 E HA -0.037 4.311 4.350 -0.005 0.000 0.190 47 E C 1.982 178.615 176.600 0.056 0.000 0.979 47 E CA 0.691 57.132 56.400 0.068 0.000 0.814 47 E CB 0.059 29.782 29.700 0.039 0.000 0.762 47 E HN 0.159 nan 8.360 nan 0.000 0.460 48 A N 0.367 123.217 122.820 0.050 0.000 1.902 48 A HA -0.218 4.099 4.320 -0.005 0.000 0.217 48 A C 2.016 179.620 177.584 0.034 0.000 1.181 48 A CA 1.471 53.527 52.037 0.032 0.000 0.623 48 A CB -0.895 18.123 19.000 0.029 0.000 0.818 48 A HN 0.559 nan 8.150 nan 0.000 0.443 49 Y N 0.365 120.623 120.300 -0.070 0.000 2.200 49 Y HA -0.145 4.402 4.550 -0.005 0.000 0.290 49 Y C 2.974 178.790 175.900 -0.141 0.000 1.137 49 Y CA 1.781 59.800 58.100 -0.134 0.000 1.163 49 Y CB -0.325 38.001 38.460 -0.224 0.000 0.988 49 Y HN 0.334 nan 8.280 nan 0.000 0.518 50 S N -0.006 115.749 115.700 0.093 0.000 2.368 50 S HA -0.182 4.285 4.470 -0.005 0.000 0.225 50 S C 2.133 176.721 174.600 -0.020 0.000 1.030 50 S CA 1.428 59.668 58.200 0.066 0.000 0.999 50 S CB -0.259 63.022 63.200 0.135 0.000 0.844 50 S HN 0.522 nan 8.310 nan 0.000 0.459 51 R N 0.369 120.856 120.500 -0.021 0.000 2.092 51 R HA 0.058 4.395 4.340 -0.005 0.000 0.231 51 R C 2.627 178.882 176.300 -0.075 0.000 1.119 51 R CA 1.443 57.521 56.100 -0.036 0.000 0.970 51 R CB -0.473 29.814 30.300 -0.021 0.000 0.864 51 R HN 0.358 nan 8.270 nan 0.000 0.440 52 S N 0.421 116.050 115.700 -0.117 0.000 2.383 52 S HA -0.041 4.426 4.470 -0.005 0.000 0.227 52 S C 1.900 176.387 174.600 -0.189 0.000 1.026 52 S CA 0.911 59.020 58.200 -0.153 0.000 0.981 52 S CB 0.025 63.113 63.200 -0.186 0.000 0.818 52 S HN 0.178 nan 8.310 nan 0.000 0.472 53 M N 1.277 120.725 119.600 -0.253 0.000 2.175 53 M HA -0.046 4.431 4.480 -0.005 0.000 0.264 53 M C 2.212 178.447 176.300 -0.108 0.000 1.063 53 M CA 1.354 56.522 55.300 -0.219 0.000 1.119 53 M CB -1.990 30.457 32.600 -0.255 0.000 1.377 53 M HN 0.260 nan 8.290 nan 0.000 0.415 54 T N 0.629 115.135 114.554 -0.080 0.000 2.720 54 T HA -0.153 4.194 4.350 -0.005 0.000 0.268 54 T C 1.897 176.560 174.700 -0.061 0.000 1.037 54 T CA 1.223 63.294 62.100 -0.049 0.000 1.144 54 T CB -0.124 68.725 68.868 -0.032 0.000 0.864 54 T HN 0.381 nan 8.240 nan 0.000 0.444 55 K N 0.436 120.791 120.400 -0.074 0.000 2.147 55 K HA 0.006 4.324 4.320 -0.005 0.000 0.205 55 K C 2.189 178.731 176.600 -0.097 0.000 1.049 55 K CA 0.735 56.973 56.287 -0.081 0.000 0.936 55 K CB -0.350 32.103 32.500 -0.078 0.000 0.722 55 K HN 0.178 nan 8.250 nan 0.000 0.446 56 L N 0.977 122.143 121.223 -0.096 0.000 2.141 56 L HA -0.068 4.269 4.340 -0.005 0.000 0.209 56 L C 2.114 178.934 176.870 -0.083 0.000 1.094 56 L CA 1.504 56.290 54.840 -0.089 0.000 0.763 56 L CB -0.499 41.516 42.059 -0.074 0.000 0.908 56 L HN 0.065 nan 8.230 nan 0.000 0.437 57 A N -0.892 121.893 122.820 -0.059 0.000 1.929 57 A HA -0.168 4.150 4.320 -0.005 0.000 0.216 57 A C 2.264 179.797 177.584 -0.085 0.000 1.176 57 A CA 1.534 53.551 52.037 -0.033 0.000 0.628 57 A CB -0.404 18.593 19.000 -0.005 0.000 0.816 57 A HN 0.365 nan 8.150 nan 0.000 0.444 58 K N 0.746 121.083 120.400 -0.104 0.000 2.057 58 K HA -0.111 4.206 4.320 -0.005 0.000 0.207 58 K C 2.341 178.806 176.600 -0.224 0.000 1.049 58 K CA 1.698 57.908 56.287 -0.128 0.000 0.931 58 K CB -0.321 32.118 32.500 -0.101 0.000 0.714 58 K HN 0.646 nan 8.250 nan 0.000 0.440 59 S N -0.188 115.340 115.700 -0.286 0.000 2.428 59 S HA -0.016 4.452 4.470 -0.005 0.000 0.230 59 S C 2.146 176.145 174.600 -1.003 0.000 1.014 59 S CA 0.785 58.689 58.200 -0.492 0.000 0.957 59 S CB -0.172 62.808 63.200 -0.367 0.000 0.784 59 S HN 0.237 nan 8.310 nan 0.000 0.499 60 A N 2.245 124.653 122.820 -0.687 0.000 1.968 60 A HA 0.042 4.359 4.320 -0.005 0.000 0.217 60 A C 2.469 179.808 177.584 -0.408 0.000 1.169 60 A CA 1.576 53.225 52.037 -0.646 0.000 0.638 60 A CB -1.029 17.947 19.000 -0.041 0.000 0.812 60 A HN 0.794 nan 8.150 nan 0.000 0.446 61 S N -0.065 115.485 115.700 -0.250 0.000 2.461 61 S HA -0.042 4.425 4.470 -0.005 0.000 0.228 61 S C 0.952 175.460 174.600 -0.153 0.000 1.005 61 S CA 0.973 59.106 58.200 -0.112 0.000 0.942 61 S CB -0.359 62.805 63.200 -0.060 0.000 0.776 61 S HN 0.463 nan 8.310 nan 0.000 0.514 62 N N 0.819 119.342 118.700 -0.295 0.000 2.295 62 N HA 0.281 5.018 4.740 -0.005 0.000 0.221 62 N C -1.041 174.341 175.510 -0.213 0.000 1.129 62 N CA -0.116 52.802 53.050 -0.221 0.000 0.836 62 N CB -0.150 38.216 38.487 -0.202 0.000 1.040 62 N HN 0.398 nan 8.380 nan 0.000 0.494 63 Y N 0.686 120.839 120.300 -0.245 0.000 2.298 63 Y HA 0.182 4.729 4.550 -0.005 0.000 0.329 63 Y C 1.328 177.152 175.900 -0.127 0.000 1.293 63 Y CA -1.423 56.477 58.100 -0.334 0.000 1.388 63 Y CB 0.374 38.311 38.460 -0.872 0.000 1.309 63 Y HN -0.188 nan 8.280 nan 0.000 0.544 64 S N 1.167 116.944 115.700 0.129 0.000 2.549 64 S HA -0.030 4.437 4.470 -0.005 0.000 0.286 64 S C 0.836 175.546 174.600 0.183 0.000 1.314 64 S CA -0.455 57.819 58.200 0.124 0.000 1.062 64 S CB 0.332 63.590 63.200 0.097 0.000 0.865 64 S HN 0.622 nan 8.310 nan 0.000 0.498 65 Q N 2.844 122.731 119.800 0.144 0.000 2.403 65 Q HA 0.178 4.515 4.340 -0.005 0.000 0.203 65 Q C -0.067 176.023 176.000 0.149 0.000 0.932 65 Q CA 0.257 56.153 55.803 0.154 0.000 0.945 65 Q CB -0.040 28.768 28.738 0.117 0.000 1.045 65 Q HN 0.633 nan 8.270 nan 0.000 0.511 66 L N 0.365 121.668 121.223 0.133 0.000 2.371 66 L HA 0.468 4.805 4.340 -0.005 0.000 0.272 66 L C 0.775 177.702 176.870 0.094 0.000 1.124 66 L CA 0.073 54.981 54.840 0.115 0.000 0.816 66 L CB 0.765 42.877 42.059 0.088 0.000 1.129 66 L HN 0.192 nan 8.230 nan 0.000 0.448 67 G N 1.496 110.311 108.800 0.025 0.000 2.619 67 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.686 67 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.686 67 G C 0.215 175.027 174.900 -0.147 0.000 1.256 67 G CA -0.281 44.771 45.100 -0.079 0.000 0.826 67 G HN 0.589 nan 8.290 nan 0.000 0.619 68 T N 0.173 114.581 114.554 -0.244 0.000 2.985 68 T HA 0.026 4.373 4.350 -0.005 0.000 0.266 68 T C 1.931 176.611 174.700 -0.034 0.000 1.076 68 T CA 1.935 63.908 62.100 -0.212 0.000 1.135 68 T CB -0.051 68.676 68.868 -0.236 0.000 0.890 68 T HN 0.579 nan 8.240 nan 0.000 0.480 69 F N 2.010 121.874 119.950 -0.142 0.000 2.558 69 F HA 0.272 4.796 4.527 -0.005 0.000 0.298 69 F C 2.337 178.029 175.800 -0.180 0.000 1.119 69 F CA 0.161 58.053 58.000 -0.180 0.000 1.451 69 F CB -0.295 38.568 39.000 -0.229 0.000 1.091 69 F HN 0.147 nan 8.300 nan 0.000 0.563 70 A N 1.442 124.258 122.820 -0.007 0.000 1.915 70 A HA -0.239 4.079 4.320 -0.005 0.000 0.220 70 A C -0.294 177.286 177.584 -0.007 0.000 1.198 70 A CA 2.224 54.322 52.037 0.103 0.000 0.647 70 A CB -2.196 16.912 19.000 0.180 0.000 0.825 70 A HN 0.373 nan 8.150 nan 0.000 0.456 71 P HA -0.018 nan 4.420 nan 0.000 0.226 71 P C 1.291 178.489 177.300 -0.170 0.000 1.153 71 P CA 0.742 63.799 63.100 -0.072 0.000 0.777 71 P CB -0.091 31.576 31.700 -0.055 0.000 0.794 72 V N -2.071 117.546 119.914 -0.495 0.000 2.626 72 V HA -0.148 3.970 4.120 -0.005 0.000 0.252 72 V C 1.839 177.814 176.094 -0.200 0.000 1.067 72 V CA 1.234 63.191 62.300 -0.571 0.000 1.081 72 V CB -1.457 29.592 31.823 -1.290 0.000 0.686 72 V HN 0.181 nan 8.190 nan 0.000 0.468 73 W N 0.443 121.708 121.300 -0.058 0.000 2.387 73 W HA -0.184 4.473 4.660 -0.005 0.000 0.272 73 W C 2.157 178.807 176.519 0.218 0.000 1.224 73 W CA 1.035 58.476 57.345 0.160 0.000 1.210 73 W CB -0.215 29.339 29.460 0.157 0.000 1.125 73 W HN 0.309 nan 8.180 nan 0.000 0.572 74 D N -0.416 120.173 120.400 0.314 0.000 2.224 74 D HA -0.141 4.496 4.640 -0.005 0.000 0.205 74 D C 1.984 178.413 176.300 0.216 0.000 0.965 74 D CA 1.019 55.151 54.000 0.220 0.000 0.852 74 D CB 0.060 40.936 40.800 0.126 0.000 0.947 74 D HN -0.104 nan 8.370 nan 0.000 0.494 75 V N -0.037 120.006 119.914 0.216 0.000 2.427 75 V HA -0.167 3.950 4.120 -0.005 0.000 0.248 75 V C 1.860 178.167 176.094 0.355 0.000 1.051 75 V CA 1.182 63.594 62.300 0.187 0.000 1.048 75 V CB -0.607 31.224 31.823 0.013 0.000 0.666 75 V HN 0.210 nan 8.190 nan 0.000 0.456 76 F N 0.560 120.750 119.950 0.400 0.000 2.186 76 F HA -0.120 4.404 4.527 -0.005 0.000 0.299 76 F C 2.431 178.374 175.800 0.238 0.000 1.090 76 F CA 1.942 60.193 58.000 0.417 0.000 1.307 76 F CB -0.349 38.993 39.000 0.570 0.000 1.019 76 F HN 0.014 nan 8.300 nan 0.000 0.489 77 K N 0.214 120.851 120.400 0.396 0.000 2.002 77 K HA -0.186 4.131 4.320 -0.005 0.000 0.209 77 K C 2.188 178.873 176.600 0.142 0.000 1.048 77 K CA 2.113 58.529 56.287 0.215 0.000 0.930 77 K CB -0.433 32.168 32.500 0.168 0.000 0.714 77 K HN 0.367 nan 8.250 nan 0.000 0.438 78 T N -1.469 113.170 114.554 0.141 0.000 2.746 78 T HA -0.060 4.288 4.350 -0.005 0.000 0.267 78 T C 2.174 176.922 174.700 0.081 0.000 1.039 78 T CA 1.696 63.853 62.100 0.095 0.000 1.142 78 T CB -0.295 68.626 68.868 0.087 0.000 0.866 78 T HN 0.057 nan 8.240 nan 0.000 0.444 79 S N 1.250 117.012 115.700 0.103 0.000 2.368 79 S HA -0.058 4.409 4.470 -0.005 0.000 0.224 79 S C 2.365 176.961 174.600 -0.007 0.000 1.029 79 S CA 1.496 59.725 58.200 0.048 0.000 0.988 79 S CB -0.778 62.451 63.200 0.048 0.000 0.838 79 S HN 0.683 nan 8.310 nan 0.000 0.462 80 T N 2.086 116.645 114.554 0.008 0.000 2.821 80 T HA -0.062 4.285 4.350 -0.005 0.000 0.267 80 T C 1.655 176.367 174.700 0.020 0.000 1.046 80 T CA 1.071 63.178 62.100 0.011 0.000 1.139 80 T CB -0.257 68.638 68.868 0.045 0.000 0.871 80 T HN 0.468 nan 8.240 nan 0.000 0.454 81 E N 0.861 121.080 120.200 0.031 0.000 2.110 81 E HA -0.105 4.242 4.350 -0.005 0.000 0.193 81 E C 2.318 178.934 176.600 0.027 0.000 0.988 81 E CA 0.925 57.341 56.400 0.026 0.000 0.804 81 E CB -0.009 29.709 29.700 0.030 0.000 0.745 81 E HN 0.429 nan 8.360 nan 0.000 0.458 82 K N 0.427 120.841 120.400 0.023 0.000 2.103 82 K HA -0.064 4.253 4.320 -0.005 0.000 0.204 82 K C 2.235 178.845 176.600 0.016 0.000 1.052 82 K CA 0.497 56.792 56.287 0.013 0.000 0.945 82 K CB -0.036 32.466 32.500 0.004 0.000 0.722 82 K HN 0.115 nan 8.250 nan 0.000 0.443 83 L N 0.662 121.900 121.223 0.025 0.000 2.056 83 L HA -0.154 4.183 4.340 -0.005 0.000 0.207 83 L C 2.362 179.351 176.870 0.197 0.000 1.078 83 L CA 1.120 56.008 54.840 0.080 0.000 0.749 83 L CB -0.277 41.828 42.059 0.077 0.000 0.901 83 L HN 0.143 nan 8.230 nan 0.000 0.433 84 A N -0.133 122.760 122.820 0.122 0.000 1.933 84 A HA -0.226 4.091 4.320 -0.005 0.000 0.218 84 A C 1.893 179.554 177.584 0.128 0.000 1.175 84 A CA 1.962 54.070 52.037 0.119 0.000 0.628 84 A CB -0.634 18.387 19.000 0.034 0.000 0.814 84 A HN 0.530 nan 8.150 nan 0.000 0.444 85 N N -0.346 118.401 118.700 0.080 0.000 2.244 85 N HA -0.101 4.637 4.740 -0.005 0.000 0.183 85 N C 1.562 177.101 175.510 0.048 0.000 1.016 85 N CA 1.323 54.405 53.050 0.054 0.000 0.866 85 N CB -0.849 37.655 38.487 0.028 0.000 0.980 85 N HN 0.526 nan 8.380 nan 0.000 0.430 86 C N 0.255 119.580 119.300 0.043 0.000 2.432 86 C HA -0.062 4.395 4.460 -0.005 0.000 0.277 86 C C 2.458 177.414 174.990 -0.057 0.000 1.249 86 C CA 0.338 59.337 59.018 -0.033 0.000 1.725 86 C CB -1.125 26.558 27.740 -0.096 0.000 2.028 86 C HN 0.552 nan 8.230 nan 0.000 0.477 87 H N -0.467 118.630 119.070 0.044 0.000 2.389 87 H HA -0.078 4.475 4.556 -0.005 0.000 0.299 87 H C 2.132 177.487 175.328 0.044 0.000 1.081 87 H CA 1.320 57.401 56.048 0.056 0.000 1.345 87 H CB -0.323 29.525 29.762 0.144 0.000 1.393 87 H HN 0.338 nan 8.280 nan 0.000 0.520 88 L N 1.230 122.545 121.223 0.153 0.000 2.141 88 L HA -0.125 4.212 4.340 -0.005 0.000 0.209 88 L C 1.850 178.749 176.870 0.048 0.000 1.094 88 L CA 1.530 56.423 54.840 0.088 0.000 0.763 88 L CB -0.251 41.848 42.059 0.067 0.000 0.908 88 L HN 0.044 nan 8.230 nan 0.000 0.437 89 D N -1.383 119.035 120.400 0.030 0.000 2.183 89 D HA -0.171 4.467 4.640 -0.005 0.000 0.203 89 D C 2.059 178.359 176.300 0.000 0.000 0.969 89 D CA 0.686 54.691 54.000 0.008 0.000 0.842 89 D CB 0.054 40.851 40.800 -0.005 0.000 0.957 89 D HN 0.260 nan 8.370 nan 0.000 0.484 90 L N -0.066 121.152 121.223 -0.009 0.000 2.046 90 L HA -0.090 4.247 4.340 -0.005 0.000 0.208 90 L C 2.143 179.019 176.870 0.011 0.000 1.077 90 L CA 1.300 56.132 54.840 -0.013 0.000 0.747 90 L CB -0.591 41.443 42.059 -0.042 0.000 0.896 90 L HN -0.043 nan 8.230 nan 0.000 0.432 91 V N 0.178 120.110 119.914 0.029 0.000 2.287 91 V HA -0.295 3.822 4.120 -0.005 0.000 0.248 91 V C 2.823 178.930 176.094 0.021 0.000 1.053 91 V CA 1.903 64.221 62.300 0.030 0.000 1.027 91 V CB -0.827 31.021 31.823 0.042 0.000 0.646 91 V HN 0.451 nan 8.190 nan 0.000 0.447 92 R N 0.337 120.849 120.500 0.019 0.000 2.081 92 R HA -0.119 4.219 4.340 -0.005 0.000 0.235 92 R C 2.277 178.584 176.300 0.012 0.000 1.131 92 R CA 1.298 57.406 56.100 0.015 0.000 0.960 92 R CB -0.520 29.788 30.300 0.012 0.000 0.856 92 R HN 0.533 nan 8.270 nan 0.000 0.436 93 K N 0.550 120.955 120.400 0.008 0.000 2.097 93 K HA -0.001 4.316 4.320 -0.005 0.000 0.205 93 K C 2.257 178.863 176.600 0.011 0.000 1.050 93 K CA 0.859 57.150 56.287 0.006 0.000 0.938 93 K CB -0.112 32.387 32.500 -0.001 0.000 0.718 93 K HN 0.100 nan 8.250 nan 0.000 0.442 94 L N 0.899 122.130 121.223 0.014 0.000 2.093 94 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 94 L C 2.421 179.305 176.870 0.024 0.000 1.085 94 L CA 1.269 56.121 54.840 0.020 0.000 0.755 94 L CB -0.362 41.708 42.059 0.019 0.000 0.904 94 L HN 0.239 nan 8.230 nan 0.000 0.435 95 Q N -0.459 119.353 119.800 0.020 0.000 2.167 95 Q HA -0.174 4.163 4.340 -0.005 0.000 0.202 95 Q C 2.133 178.146 176.000 0.023 0.000 0.970 95 Q CA 0.995 56.811 55.803 0.021 0.000 0.855 95 Q CB 0.108 28.857 28.738 0.018 0.000 0.911 95 Q HN 0.374 nan 8.270 nan 0.000 0.438 96 E N 0.459 120.671 120.200 0.020 0.000 2.152 96 E HA -0.146 4.202 4.350 -0.005 0.000 0.192 96 E C 1.919 178.534 176.600 0.025 0.000 0.983 96 E CA 0.557 56.969 56.400 0.020 0.000 0.818 96 E CB -0.041 29.668 29.700 0.015 0.000 0.758 96 E HN 0.232 nan 8.360 nan 0.000 0.467 97 L N 0.773 122.011 121.223 0.026 0.000 2.093 97 L HA -0.067 4.270 4.340 -0.005 0.000 0.208 97 L C 2.150 179.046 176.870 0.045 0.000 1.085 97 L CA 1.119 55.978 54.840 0.030 0.000 0.755 97 L CB -0.259 41.817 42.059 0.027 0.000 0.904 97 L HN 0.011 nan 8.230 nan 0.000 0.435 98 I N -0.581 120.016 120.570 0.045 0.000 2.286 98 I HA -0.322 3.845 4.170 -0.005 0.000 0.248 98 I C 2.341 178.490 176.117 0.053 0.000 1.115 98 I CA 1.340 62.671 61.300 0.052 0.000 1.392 98 I CB -0.389 37.638 38.000 0.044 0.000 1.065 98 I HN 0.217 nan 8.210 nan 0.000 0.418 99 K N 0.756 121.183 120.400 0.044 0.000 2.147 99 K HA -0.218 4.100 4.320 -0.005 0.000 0.205 99 K C 1.946 178.580 176.600 0.057 0.000 1.049 99 K CA 1.738 58.051 56.287 0.043 0.000 0.936 99 K CB -0.140 32.380 32.500 0.034 0.000 0.722 99 K HN 0.535 nan 8.250 nan 0.000 0.446 100 E N 0.377 120.617 120.200 0.066 0.000 2.385 100 E HA -0.056 4.292 4.350 -0.005 0.000 0.194 100 E C 1.649 178.331 176.600 0.137 0.000 1.013 100 E CA 0.442 56.897 56.400 0.092 0.000 0.866 100 E CB 0.108 29.854 29.700 0.076 0.000 0.832 100 E HN -0.058 nan 8.360 nan 0.000 0.500 101 V N 1.562 121.549 119.914 0.121 0.000 2.323 101 V HA -0.230 3.887 4.120 -0.005 0.000 0.244 101 V C 2.420 178.607 176.094 0.154 0.000 1.041 101 V CA 2.025 64.421 62.300 0.160 0.000 1.025 101 V CB -0.597 31.300 31.823 0.122 0.000 0.656 101 V HN 0.279 nan 8.190 nan 0.000 0.451 102 Q N -0.169 119.688 119.800 0.095 0.000 2.170 102 Q HA -0.250 4.087 4.340 -0.005 0.000 0.203 102 Q C 2.354 178.381 176.000 0.044 0.000 0.976 102 Q CA 1.630 57.467 55.803 0.057 0.000 0.858 102 Q CB -0.196 28.567 28.738 0.041 0.000 0.907 102 Q HN 0.558 nan 8.270 nan 0.000 0.433 103 K N -0.042 120.400 120.400 0.070 0.000 2.057 103 K HA -0.196 4.121 4.320 -0.005 0.000 0.206 103 K C 1.981 178.619 176.600 0.063 0.000 1.050 103 K CA 1.057 57.380 56.287 0.060 0.000 0.935 103 K CB -0.115 32.432 32.500 0.079 0.000 0.715 103 K HN 0.170 nan 8.250 nan 0.000 0.439 104 Y N 0.708 120.995 120.300 -0.022 0.000 2.293 104 Y HA -0.037 4.510 4.550 -0.005 0.000 0.291 104 Y C 1.900 177.741 175.900 -0.099 0.000 1.137 104 Y CA 1.637 59.679 58.100 -0.096 0.000 1.202 104 Y CB -0.604 37.791 38.460 -0.109 0.000 0.990 104 Y HN 0.096 nan 8.280 nan 0.000 0.537 105 G N 0.228 108.937 108.800 -0.152 0.000 2.408 105 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.217 105 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.217 105 G C 1.428 176.179 174.900 -0.250 0.000 1.150 105 G CA 0.961 45.923 45.100 -0.229 0.000 0.776 105 G HN 0.663 nan 8.290 nan 0.000 0.542 106 E N 0.816 120.916 120.200 -0.166 0.000 2.385 106 E HA -0.007 4.340 4.350 -0.005 0.000 0.194 106 E C 1.943 178.448 176.600 -0.159 0.000 1.013 106 E CA 0.869 57.187 56.400 -0.137 0.000 0.866 106 E CB -0.260 29.397 29.700 -0.072 0.000 0.832 106 E HN 0.701 nan 8.360 nan 0.000 0.500 107 E N 1.067 121.153 120.200 -0.191 0.000 2.447 107 E HA -0.061 4.287 4.350 -0.005 0.000 0.195 107 E C 1.896 178.328 176.600 -0.280 0.000 1.028 107 E CA -0.047 56.248 56.400 -0.176 0.000 0.876 107 E CB 0.030 29.669 29.700 -0.102 0.000 0.885 107 E HN 0.259 nan 8.360 nan 0.000 0.500 108 Q N 0.875 120.392 119.800 -0.471 0.000 2.083 108 Q HA -0.084 4.253 4.340 -0.005 0.000 0.198 108 Q C 2.342 177.977 176.000 -0.608 0.000 0.969 108 Q CA 1.641 57.064 55.803 -0.634 0.000 0.838 108 Q CB 0.145 28.381 28.738 -0.838 0.000 0.900 108 Q HN 0.225 nan 8.270 nan 0.000 0.436 109 V N 1.434 121.096 119.914 -0.420 0.000 2.392 109 V HA -0.290 3.827 4.120 -0.005 0.000 0.249 109 V C 1.967 177.987 176.094 -0.124 0.000 1.059 109 V CA 1.835 63.983 62.300 -0.253 0.000 1.051 109 V CB -0.463 31.264 31.823 -0.161 0.000 0.658 109 V HN 0.301 nan 8.190 nan 0.000 0.455 110 K N 0.962 121.293 120.400 -0.115 0.000 2.062 110 K HA -0.108 4.209 4.320 -0.005 0.000 0.205 110 K C 2.371 178.964 176.600 -0.012 0.000 1.051 110 K CA 1.677 57.934 56.287 -0.050 0.000 0.941 110 K CB -0.343 32.128 32.500 -0.048 0.000 0.719 110 K HN 0.630 nan 8.250 nan 0.000 0.440 111 S N 0.086 115.773 115.700 -0.021 0.000 2.489 111 S HA -0.069 4.398 4.470 -0.005 0.000 0.228 111 S C 1.654 176.346 174.600 0.153 0.000 0.995 111 S CA 0.537 58.767 58.200 0.050 0.000 0.934 111 S CB -0.461 62.765 63.200 0.043 0.000 0.771 111 S HN 0.362 nan 8.310 nan 0.000 0.522 112 H N 0.799 119.837 119.070 -0.054 0.000 2.436 112 H HA 0.166 4.719 4.556 -0.005 0.000 0.294 112 H C 2.229 177.565 175.328 0.014 0.000 1.048 112 H CA 1.045 57.066 56.048 -0.044 0.000 1.353 112 H CB 0.084 29.782 29.762 -0.106 0.000 1.414 112 H HN 0.392 nan 8.280 nan 0.000 0.536 113 K N 1.548 122.030 120.400 0.136 0.000 2.097 113 K HA -0.101 4.216 4.320 -0.005 0.000 0.205 113 K C 1.911 178.560 176.600 0.082 0.000 1.050 113 K CA 0.991 57.336 56.287 0.097 0.000 0.938 113 K CB 0.216 32.750 32.500 0.056 0.000 0.718 113 K HN 0.125 nan 8.250 nan 0.000 0.442 114 K N -0.324 120.115 120.400 0.066 0.000 2.155 114 K HA -0.052 4.265 4.320 -0.005 0.000 0.203 114 K C 1.949 178.578 176.600 0.048 0.000 1.052 114 K CA 1.488 57.802 56.287 0.046 0.000 0.948 114 K CB 0.074 32.593 32.500 0.032 0.000 0.728 114 K HN 0.181 nan 8.250 nan 0.000 0.448 115 T N 1.296 115.888 114.554 0.064 0.000 2.777 115 T HA -0.135 4.213 4.350 -0.005 0.000 0.266 115 T C 1.772 176.535 174.700 0.104 0.000 1.040 115 T CA 1.133 63.265 62.100 0.054 0.000 1.141 115 T CB -0.006 68.893 68.868 0.051 0.000 0.868 115 T HN 0.251 nan 8.240 nan 0.000 0.444 116 K N 1.107 121.607 120.400 0.167 0.000 2.032 116 K HA -0.173 4.144 4.320 -0.005 0.000 0.209 116 K C 2.116 178.766 176.600 0.084 0.000 1.048 116 K CA 1.615 58.010 56.287 0.180 0.000 0.927 116 K CB -0.060 32.563 32.500 0.205 0.000 0.712 116 K HN 0.399 nan 8.250 nan 0.000 0.441 117 E N -0.022 120.215 120.200 0.062 0.000 2.274 117 E HA -0.145 4.203 4.350 -0.005 0.000 0.194 117 E C 1.672 178.283 176.600 0.018 0.000 0.996 117 E CA 0.946 57.366 56.400 0.033 0.000 0.840 117 E CB 0.179 29.896 29.700 0.028 0.000 0.772 117 E HN 0.401 nan 8.360 nan 0.000 0.491 118 E N 0.090 120.300 120.200 0.017 0.000 2.250 118 E HA -0.073 4.274 4.350 -0.005 0.000 0.192 118 E C 1.602 178.193 176.600 -0.015 0.000 0.986 118 E CA 0.787 57.182 56.400 -0.007 0.000 0.849 118 E CB 0.511 30.197 29.700 -0.023 0.000 0.797 118 E HN 0.175 nan 8.360 nan 0.000 0.482 119 V N -2.286 117.638 119.914 0.016 0.000 3.421 119 V HA 0.386 4.504 4.120 -0.005 0.000 0.316 119 V C 1.592 177.709 176.094 0.038 0.000 1.347 119 V CA 0.487 62.818 62.300 0.051 0.000 1.183 119 V CB 0.126 32.054 31.823 0.175 0.000 1.092 119 V HN 0.104 nan 8.190 nan 0.000 0.433 120 A N 1.551 124.371 122.820 0.000 0.000 1.972 120 A HA 0.096 4.413 4.320 -0.005 0.000 0.219 120 A C 2.246 179.785 177.584 -0.075 0.000 1.169 120 A CA 1.775 53.793 52.037 -0.032 0.000 0.635 120 A CB -1.002 17.986 19.000 -0.019 0.000 0.810 120 A HN 0.748 nan 8.150 nan 0.000 0.446 121 G N -1.091 107.668 108.800 -0.068 0.000 2.422 121 G HA2 -0.085 3.872 3.960 -0.005 0.000 0.218 121 G HA3 -0.085 3.872 3.960 -0.005 0.000 0.218 121 G C 1.485 176.314 174.900 -0.118 0.000 1.140 121 G CA 1.546 46.601 45.100 -0.075 0.000 0.775 121 G HN 0.457 nan 8.290 nan 0.000 0.545 122 T N 1.041 115.491 114.554 -0.172 0.000 2.985 122 T HA -0.024 4.323 4.350 -0.005 0.000 0.266 122 T C 2.175 176.534 174.700 -0.568 0.000 1.076 122 T CA 0.748 62.676 62.100 -0.288 0.000 1.135 122 T CB -0.054 68.668 68.868 -0.243 0.000 0.890 122 T HN 0.125 nan 8.240 nan 0.000 0.480 123 L N 1.542 122.397 121.223 -0.614 0.000 2.056 123 L HA 0.021 4.359 4.340 -0.005 0.000 0.207 123 L C 2.304 179.011 176.870 -0.272 0.000 1.078 123 L CA 1.742 56.233 54.840 -0.581 0.000 0.749 123 L CB -0.614 41.275 42.059 -0.283 0.000 0.901 123 L HN 0.193 nan 8.230 nan 0.000 0.433 124 E N -0.564 119.533 120.200 -0.171 0.000 2.051 124 E HA -0.221 4.126 4.350 -0.005 0.000 0.192 124 E C 2.151 178.711 176.600 -0.066 0.000 0.991 124 E CA 1.142 57.487 56.400 -0.091 0.000 0.799 124 E CB -0.257 29.406 29.700 -0.061 0.000 0.748 124 E HN 0.639 nan 8.360 nan 0.000 0.449 125 A N 0.792 123.579 122.820 -0.056 0.000 1.940 125 A HA -0.163 4.154 4.320 -0.005 0.000 0.219 125 A C 2.434 180.061 177.584 0.072 0.000 1.176 125 A CA 1.260 53.319 52.037 0.037 0.000 0.631 125 A CB -0.550 18.501 19.000 0.085 0.000 0.814 125 A HN 0.122 nan 8.150 nan 0.000 0.446 126 V N 1.001 120.918 119.914 0.005 0.000 2.283 126 V HA -0.291 3.827 4.120 -0.005 0.000 0.243 126 V C 2.789 178.826 176.094 -0.095 0.000 1.039 126 V CA 2.115 64.385 62.300 -0.050 0.000 1.016 126 V CB -0.944 30.846 31.823 -0.056 0.000 0.650 126 V HN 0.894 nan 8.190 nan 0.000 0.449 127 Q N 0.869 120.628 119.800 -0.070 0.000 2.297 127 Q HA -0.162 4.176 4.340 -0.005 0.000 0.204 127 Q C 1.988 177.968 176.000 -0.033 0.000 0.962 127 Q CA 1.919 57.696 55.803 -0.045 0.000 0.879 127 Q CB -0.766 27.952 28.738 -0.033 0.000 0.947 127 Q HN 0.729 nan 8.270 nan 0.000 0.462 128 T N -0.495 114.041 114.554 -0.030 0.000 2.851 128 T HA -0.033 4.315 4.350 -0.005 0.000 0.262 128 T C 1.910 176.603 174.700 -0.011 0.000 1.043 128 T CA 0.688 62.783 62.100 -0.008 0.000 1.140 128 T CB -0.384 68.485 68.868 0.002 0.000 0.872 128 T HN 0.307 nan 8.240 nan 0.000 0.446 129 I N 0.927 121.464 120.570 -0.055 0.000 2.394 129 I HA -0.176 3.991 4.170 -0.005 0.000 0.251 129 I C 2.706 178.795 176.117 -0.048 0.000 1.136 129 I CA 1.324 62.575 61.300 -0.083 0.000 1.425 129 I CB -0.150 37.703 38.000 -0.245 0.000 1.079 129 I HN 0.304 nan 8.210 nan 0.000 0.425 130 Q N -0.504 119.250 119.800 -0.076 0.000 2.119 130 Q HA -0.192 4.145 4.340 -0.005 0.000 0.201 130 Q C 2.347 178.335 176.000 -0.019 0.000 0.972 130 Q CA 1.769 57.544 55.803 -0.046 0.000 0.847 130 Q CB -0.058 28.651 28.738 -0.048 0.000 0.903 130 Q HN 0.440 nan 8.270 nan 0.000 0.433 131 S N 0.349 116.042 115.700 -0.012 0.000 2.357 131 S HA -0.076 4.391 4.470 -0.005 0.000 0.221 131 S C 1.861 176.454 174.600 -0.013 0.000 1.031 131 S CA 0.751 58.947 58.200 -0.008 0.000 0.982 131 S CB -0.079 63.125 63.200 0.008 0.000 0.853 131 S HN 0.292 nan 8.310 nan 0.000 0.458 132 I N 1.154 121.742 120.570 0.030 0.000 2.394 132 I HA -0.116 4.051 4.170 -0.005 0.000 0.251 132 I C 2.420 178.552 176.117 0.026 0.000 1.136 132 I CA 1.242 62.578 61.300 0.060 0.000 1.425 132 I CB -0.543 37.559 38.000 0.170 0.000 1.079 132 I HN 0.309 nan 8.210 nan 0.000 0.425 133 T N -0.299 114.297 114.554 0.071 0.000 2.788 133 T HA -0.260 4.088 4.350 -0.005 0.000 0.268 133 T C 1.849 176.500 174.700 -0.082 0.000 1.044 133 T CA 1.327 63.431 62.100 0.005 0.000 1.139 133 T CB -0.199 68.702 68.868 0.055 0.000 0.867 133 T HN 0.397 nan 8.240 nan 0.000 0.454 134 Q N 0.189 119.943 119.800 -0.077 0.000 2.137 134 Q HA 0.080 4.417 4.340 -0.005 0.000 0.198 134 Q C 2.465 178.369 176.000 -0.160 0.000 0.960 134 Q CA 1.003 56.749 55.803 -0.095 0.000 0.847 134 Q CB -0.183 28.515 28.738 -0.065 0.000 0.915 134 Q HN 0.545 nan 8.270 nan 0.000 0.448 135 A N 0.681 123.351 122.820 -0.249 0.000 1.929 135 A HA -0.126 4.192 4.320 -0.005 0.000 0.216 135 A C 1.957 179.150 177.584 -0.651 0.000 1.176 135 A CA 0.847 52.586 52.037 -0.495 0.000 0.628 135 A CB -0.619 17.961 19.000 -0.700 0.000 0.816 135 A HN 0.513 nan 8.150 nan 0.000 0.444 136 L N -0.893 120.059 121.223 -0.451 0.000 2.046 136 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 136 L C 2.628 179.458 176.870 -0.066 0.000 1.077 136 L CA 2.272 57.005 54.840 -0.178 0.000 0.747 136 L CB -0.246 41.770 42.059 -0.073 0.000 0.896 136 L HN 0.460 nan 8.230 nan 0.000 0.432 137 Q N 0.099 119.831 119.800 -0.113 0.000 2.124 137 Q HA -0.221 4.116 4.340 -0.005 0.000 0.202 137 Q C 2.138 178.081 176.000 -0.094 0.000 0.977 137 Q CA 1.675 57.424 55.803 -0.090 0.000 0.850 137 Q CB -0.075 28.611 28.738 -0.086 0.000 0.901 137 Q HN 0.261 nan 8.270 nan 0.000 0.429 138 K N -0.133 120.201 120.400 -0.110 0.000 2.097 138 K HA -0.069 4.249 4.320 -0.005 0.000 0.206 138 K C 2.152 178.719 176.600 -0.055 0.000 1.049 138 K CA 1.438 57.675 56.287 -0.084 0.000 0.933 138 K CB -0.356 32.088 32.500 -0.092 0.000 0.717 138 K HN 0.436 nan 8.250 nan 0.000 0.442 139 S N 0.561 116.237 115.700 -0.040 0.000 2.436 139 S HA -0.062 4.405 4.470 -0.005 0.000 0.228 139 S C 1.988 176.528 174.600 -0.100 0.000 1.014 139 S CA 0.810 59.052 58.200 0.071 0.000 0.950 139 S CB 0.090 63.475 63.200 0.309 0.000 0.784 139 S HN 0.213 nan 8.310 nan 0.000 0.504 140 K N 1.239 121.485 120.400 -0.256 0.000 2.031 140 K HA -0.058 4.259 4.320 -0.005 0.000 0.205 140 K C 2.067 178.514 176.600 -0.255 0.000 1.049 140 K CA 1.496 57.426 56.287 -0.596 0.000 0.939 140 K CB -0.180 32.107 32.500 -0.355 0.000 0.717 140 K HN 0.521 nan 8.250 nan 0.000 0.438 141 E N 0.156 120.275 120.200 -0.135 0.000 2.150 141 E HA -0.171 4.177 4.350 -0.005 0.000 0.193 141 E C 1.774 178.339 176.600 -0.057 0.000 0.985 141 E CA 1.047 57.399 56.400 -0.080 0.000 0.814 141 E CB -0.067 29.596 29.700 -0.062 0.000 0.752 141 E HN 0.306 nan 8.360 nan 0.000 0.466 142 N N 0.223 118.901 118.700 -0.037 0.000 2.142 142 N HA -0.212 4.525 4.740 -0.005 0.000 0.186 142 N C 1.715 177.229 175.510 0.007 0.000 1.023 142 N CA 0.929 53.975 53.050 -0.006 0.000 0.852 142 N CB -0.172 38.332 38.487 0.027 0.000 0.998 142 N HN 0.188 nan 8.380 nan 0.000 0.424 143 Y N 0.908 121.132 120.300 -0.127 0.000 2.165 143 Y HA -0.117 4.430 4.550 -0.005 0.000 0.286 143 Y C 1.668 177.507 175.900 -0.102 0.000 1.155 143 Y CA 1.754 59.783 58.100 -0.118 0.000 1.164 143 Y CB -0.454 37.865 38.460 -0.234 0.000 0.978 143 Y HN 0.166 nan 8.280 nan 0.000 0.513 144 N N 0.466 119.038 118.700 -0.212 0.000 2.331 144 N HA -0.076 4.661 4.740 -0.005 0.000 0.180 144 N C 1.928 177.325 175.510 -0.189 0.000 1.019 144 N CA 1.138 54.034 53.050 -0.257 0.000 0.881 144 N CB -0.486 37.936 38.487 -0.108 0.000 0.972 144 N HN 0.534 nan 8.380 nan 0.000 0.435 145 A N 1.569 124.313 122.820 -0.127 0.000 1.969 145 A HA -0.069 4.248 4.320 -0.005 0.000 0.218 145 A C 2.076 179.601 177.584 -0.098 0.000 1.169 145 A CA 1.085 53.068 52.037 -0.091 0.000 0.635 145 A CB -0.037 18.928 19.000 -0.057 0.000 0.810 145 A HN 0.038 nan 8.150 nan 0.000 0.445 146 K N -0.587 119.739 120.400 -0.124 0.000 2.228 146 K HA 0.002 4.319 4.320 -0.005 0.000 0.202 146 K C 1.953 178.461 176.600 -0.153 0.000 1.051 146 K CA 0.955 57.175 56.287 -0.112 0.000 0.960 146 K CB -0.931 31.517 32.500 -0.085 0.000 0.743 146 K HN 0.533 nan 8.250 nan 0.000 0.458 147 C N 0.726 119.879 119.300 -0.245 0.000 2.446 147 C HA -0.049 4.408 4.460 -0.005 0.000 0.277 147 C C 2.834 177.740 174.990 -0.141 0.000 1.275 147 C CA 0.432 59.308 59.018 -0.237 0.000 1.727 147 C CB -0.581 26.948 27.740 -0.350 0.000 2.010 147 C HN 0.158 nan 8.230 nan 0.000 0.486 148 V N 0.660 120.500 119.914 -0.122 0.000 2.358 148 V HA -0.171 3.947 4.120 -0.005 0.000 0.246 148 V C 2.472 178.528 176.094 -0.063 0.000 1.047 148 V CA 2.297 64.548 62.300 -0.081 0.000 1.035 148 V CB -0.686 31.095 31.823 -0.069 0.000 0.658 148 V HN 0.491 nan 8.190 nan 0.000 0.452 149 E N 0.184 120.345 120.200 -0.063 0.000 2.150 149 E HA -0.235 4.113 4.350 -0.005 0.000 0.193 149 E C 2.123 178.696 176.600 -0.044 0.000 0.985 149 E CA 1.380 57.752 56.400 -0.047 0.000 0.814 149 E CB -0.232 29.442 29.700 -0.042 0.000 0.752 149 E HN 0.644 nan 8.360 nan 0.000 0.466 150 Q N 0.323 120.090 119.800 -0.055 0.000 2.020 150 Q HA -0.152 4.185 4.340 -0.005 0.000 0.202 150 Q C 1.771 177.747 176.000 -0.039 0.000 0.982 150 Q CA 1.817 57.592 55.803 -0.047 0.000 0.838 150 Q CB -0.089 28.613 28.738 -0.060 0.000 0.899 150 Q HN 0.152 nan 8.270 nan 0.000 0.423 151 E N -0.120 120.052 120.200 -0.046 0.000 2.285 151 E HA -0.104 4.243 4.350 -0.005 0.000 0.194 151 E C 1.835 178.417 176.600 -0.029 0.000 0.997 151 E CA 0.431 56.810 56.400 -0.036 0.000 0.845 151 E CB -0.086 29.590 29.700 -0.040 0.000 0.782 151 E HN 0.386 nan 8.360 nan 0.000 0.491 152 R N 0.547 121.029 120.500 -0.031 0.000 2.075 152 R HA -0.023 4.315 4.340 -0.005 0.000 0.232 152 R C 2.292 178.580 176.300 -0.020 0.000 1.126 152 R CA 0.781 56.866 56.100 -0.025 0.000 0.963 152 R CB -0.084 30.201 30.300 -0.026 0.000 0.858 152 R HN 0.115 nan 8.270 nan 0.000 0.435 153 L N 0.449 121.660 121.223 -0.020 0.000 2.240 153 L HA -0.035 4.302 4.340 -0.005 0.000 0.211 153 L C 2.604 179.465 176.870 -0.014 0.000 1.106 153 L CA 0.977 55.807 54.840 -0.016 0.000 0.793 153 L CB -0.244 41.805 42.059 -0.016 0.000 0.927 153 L HN 0.182 nan 8.230 nan 0.000 0.446 154 K N 1.239 121.629 120.400 -0.016 0.000 2.076 154 K HA -0.162 4.155 4.320 -0.005 0.000 0.204 154 K C 2.185 178.778 176.600 -0.012 0.000 1.051 154 K CA 1.206 57.485 56.287 -0.013 0.000 0.949 154 K CB 0.168 32.659 32.500 -0.015 0.000 0.726 154 K HN 0.279 nan 8.250 nan 0.000 0.443 155 K N -0.035 120.357 120.400 -0.013 0.000 2.228 155 K HA -0.071 4.247 4.320 -0.005 0.000 0.202 155 K C 1.415 178.009 176.600 -0.010 0.000 1.051 155 K CA 1.283 57.564 56.287 -0.011 0.000 0.960 155 K CB 0.126 32.618 32.500 -0.013 0.000 0.743 155 K HN 0.130 nan 8.250 nan 0.000 0.458 156 E N 0.617 120.811 120.200 -0.010 0.000 2.122 156 E HA 0.071 4.418 4.350 -0.005 0.000 0.190 156 E C -0.055 176.541 176.600 -0.008 0.000 0.977 156 E CA 0.529 56.924 56.400 -0.009 0.000 0.820 156 E CB 0.360 30.054 29.700 -0.010 0.000 0.770 156 E HN 0.516 nan 8.360 nan 0.000 0.462 157 G N 0.507 109.303 108.800 -0.008 0.000 3.393 157 G HA2 0.275 4.233 3.960 -0.005 0.000 0.676 157 G HA3 0.275 4.233 3.960 -0.005 0.000 0.676 157 G C -0.959 173.937 174.900 -0.006 0.000 1.224 157 G CA -0.456 44.640 45.100 -0.006 0.000 1.109 157 G HN 0.365 nan 8.290 nan 0.000 0.519 158 A N 1.647 124.463 122.820 -0.006 0.000 2.602 158 A HA 0.983 5.300 4.320 -0.005 0.000 0.290 158 A C 0.271 177.853 177.584 -0.004 0.000 1.114 158 A CA 0.047 52.081 52.037 -0.005 0.000 0.683 158 A CB 1.040 20.036 19.000 -0.007 0.000 1.281 158 A HN 1.613 nan 8.150 nan 0.000 0.416 159 T N 0.918 115.469 114.554 -0.004 0.000 2.919 159 T HA 0.150 4.497 4.350 -0.005 0.000 0.302 159 T C 1.176 175.874 174.700 -0.003 0.000 1.031 159 T CA 0.164 62.262 62.100 -0.003 0.000 1.127 159 T CB 0.966 69.832 68.868 -0.002 0.000 0.952 159 T HN 0.653 nan 8.240 nan 0.000 0.540 160 Q N 0.822 120.621 119.800 -0.002 0.000 2.437 160 Q HA -0.086 4.251 4.340 -0.005 0.000 0.210 160 Q C 2.184 178.184 176.000 -0.001 0.000 0.972 160 Q CA 0.873 56.675 55.803 -0.001 0.000 0.903 160 Q CB 0.095 28.832 28.738 -0.001 0.000 0.967 160 Q HN 0.430 nan 8.270 nan 0.000 0.486 161 R N 0.834 121.333 120.500 -0.001 0.000 2.075 161 R HA -0.116 4.221 4.340 -0.005 0.000 0.226 161 R C 1.845 178.145 176.300 -0.000 0.000 1.114 161 R CA 1.788 57.889 56.100 0.000 0.000 0.972 161 R CB 0.073 30.373 30.300 0.000 0.000 0.869 161 R HN 0.395 nan 8.270 nan 0.000 0.437 162 E N -0.492 119.707 120.200 -0.001 0.000 2.371 162 E HA -0.080 4.267 4.350 -0.005 0.000 0.194 162 E C 1.666 178.263 176.600 -0.004 0.000 1.012 162 E CA 0.735 57.134 56.400 -0.002 0.000 0.860 162 E CB -0.059 29.639 29.700 -0.003 0.000 0.811 162 E HN 0.382 nan 8.360 nan 0.000 0.502 163 I N 1.439 122.007 120.570 -0.004 0.000 2.480 163 I HA -0.149 4.018 4.170 -0.005 0.000 0.251 163 I C 2.634 178.750 176.117 -0.003 0.000 1.124 163 I CA 0.926 62.223 61.300 -0.005 0.000 1.444 163 I CB -0.055 37.942 38.000 -0.005 0.000 1.098 163 I HN 0.146 nan 8.210 nan 0.000 0.428 164 E N 1.852 122.051 120.200 -0.000 0.000 2.106 164 E HA -0.256 4.091 4.350 -0.005 0.000 0.192 164 E C 2.103 178.705 176.600 0.004 0.000 0.984 164 E CA 1.167 57.569 56.400 0.003 0.000 0.806 164 E CB 0.117 29.819 29.700 0.003 0.000 0.750 164 E HN 0.482 nan 8.360 nan 0.000 0.458 165 K N -0.462 119.939 120.400 0.003 0.000 2.296 165 K HA 0.075 4.392 4.320 -0.005 0.000 0.200 165 K C 1.858 178.459 176.600 0.003 0.000 1.048 165 K CA 0.924 57.213 56.287 0.004 0.000 0.966 165 K CB 0.130 32.632 32.500 0.003 0.000 0.754 165 K HN 0.032 nan 8.250 nan 0.000 0.466 166 A N 1.430 124.249 122.820 -0.001 0.000 2.016 166 A HA 0.194 4.511 4.320 -0.005 0.000 0.217 166 A C 2.339 179.920 177.584 -0.005 0.000 1.162 166 A CA 1.013 53.047 52.037 -0.005 0.000 0.662 166 A CB -0.403 18.590 19.000 -0.011 0.000 0.812 166 A HN 0.447 nan 8.150 nan 0.000 0.450 167 A N -0.573 122.246 122.820 -0.000 0.000 1.968 167 A HA 0.122 4.439 4.320 -0.005 0.000 0.217 167 A C 2.075 179.669 177.584 0.017 0.000 1.169 167 A CA 1.460 53.500 52.037 0.006 0.000 0.638 167 A CB -0.546 18.458 19.000 0.007 0.000 0.812 167 A HN 0.304 nan 8.150 nan 0.000 0.446 168 V N 0.070 119.993 119.914 0.016 0.000 2.548 168 V HA -0.191 3.926 4.120 -0.005 0.000 0.249 168 V C 2.284 178.394 176.094 0.026 0.000 1.055 168 V CA 2.065 64.378 62.300 0.022 0.000 1.065 168 V CB -0.541 31.292 31.823 0.016 0.000 0.681 168 V HN 0.516 nan 8.190 nan 0.000 0.462 169 K N -0.081 120.331 120.400 0.019 0.000 2.283 169 K HA -0.077 4.240 4.320 -0.005 0.000 0.202 169 K C 2.271 178.888 176.600 0.030 0.000 1.048 169 K CA 1.388 57.688 56.287 0.021 0.000 0.948 169 K CB -0.128 32.377 32.500 0.009 0.000 0.742 169 K HN 0.363 nan 8.250 nan 0.000 0.458 170 S N 0.743 116.458 115.700 0.026 0.000 2.446 170 S HA -0.050 4.417 4.470 -0.005 0.000 0.225 170 S C 1.705 176.365 174.600 0.101 0.000 1.016 170 S CA 0.812 59.035 58.200 0.039 0.000 0.943 170 S CB 0.078 63.276 63.200 -0.003 0.000 0.786 170 S HN 0.161 nan 8.310 nan 0.000 0.508 171 K N 2.400 122.846 120.400 0.078 0.000 2.057 171 K HA 0.058 4.375 4.320 -0.005 0.000 0.206 171 K C 1.947 178.600 176.600 0.088 0.000 1.050 171 K CA 1.389 57.726 56.287 0.084 0.000 0.935 171 K CB -0.161 32.371 32.500 0.054 0.000 0.715 171 K HN 0.131 nan 8.250 nan 0.000 0.439 172 K N -0.630 119.814 120.400 0.072 0.000 2.217 172 K HA 0.001 4.319 4.320 -0.005 0.000 0.202 172 K C 1.769 178.429 176.600 0.101 0.000 1.051 172 K CA 0.981 57.309 56.287 0.069 0.000 0.952 172 K CB -0.085 32.445 32.500 0.050 0.000 0.736 172 K HN 0.236 nan 8.250 nan 0.000 0.453 173 A N 0.186 123.083 122.820 0.129 0.000 1.968 173 A HA -0.072 4.245 4.320 -0.005 0.000 0.217 173 A C 2.013 179.768 177.584 0.285 0.000 1.169 173 A CA 1.675 53.823 52.037 0.186 0.000 0.638 173 A CB -0.511 18.586 19.000 0.163 0.000 0.812 173 A HN 0.303 nan 8.150 nan 0.000 0.446 174 T N 0.150 114.878 114.554 0.290 0.000 2.770 174 T HA -0.087 4.260 4.350 -0.005 0.000 0.263 174 T C 1.469 176.248 174.700 0.130 0.000 1.039 174 T CA 1.330 63.585 62.100 0.258 0.000 1.142 174 T CB -0.341 68.675 68.868 0.248 0.000 0.868 174 T HN 0.409 nan 8.240 nan 0.000 0.435 175 D N 1.534 121.990 120.400 0.094 0.000 2.117 175 D HA -0.093 4.545 4.640 -0.005 0.000 0.197 175 D C 2.572 178.883 176.300 0.018 0.000 0.987 175 D CA 1.836 55.857 54.000 0.035 0.000 0.829 175 D CB -0.594 40.221 40.800 0.025 0.000 0.961 175 D HN 0.542 nan 8.370 nan 0.000 0.460 176 T N -1.575 113.018 114.554 0.065 0.000 2.904 176 T HA -0.193 4.155 4.350 -0.005 0.000 0.267 176 T C 2.056 176.851 174.700 0.159 0.000 1.059 176 T CA 0.707 62.838 62.100 0.052 0.000 1.137 176 T CB -0.666 68.266 68.868 0.107 0.000 0.879 176 T HN 0.115 nan 8.240 nan 0.000 0.467 177 Y N 2.127 122.475 120.300 0.080 0.000 2.263 177 Y HA 0.200 4.747 4.550 -0.005 0.000 0.292 177 Y C 2.319 178.224 175.900 0.009 0.000 1.130 177 Y CA 0.948 59.092 58.100 0.073 0.000 1.179 177 Y CB -0.380 38.056 38.460 -0.040 0.000 0.998 177 Y HN 0.057 nan 8.280 nan 0.000 0.532 178 K N 0.272 120.555 120.400 -0.195 0.000 2.148 178 K HA -0.090 4.227 4.320 -0.005 0.000 0.204 178 K C 2.141 178.636 176.600 -0.175 0.000 1.050 178 K CA 1.215 57.340 56.287 -0.269 0.000 0.942 178 K CB -0.441 31.968 32.500 -0.152 0.000 0.724 178 K HN 0.454 nan 8.250 nan 0.000 0.446 179 L N -0.721 120.426 121.223 -0.128 0.000 2.109 179 L HA -0.122 4.215 4.340 -0.005 0.000 0.207 179 L C 1.494 178.279 176.870 -0.142 0.000 1.086 179 L CA 1.014 55.761 54.840 -0.154 0.000 0.760 179 L CB -0.095 41.833 42.059 -0.218 0.000 0.910 179 L HN 0.241 nan 8.230 nan 0.000 0.437 180 Y N -1.424 118.855 120.300 -0.036 0.000 2.373 180 Y HA -0.159 4.389 4.550 -0.005 0.000 0.293 180 Y C 2.338 178.230 175.900 -0.013 0.000 1.129 180 Y CA 0.876 58.977 58.100 0.002 0.000 1.226 180 Y CB -0.495 37.994 38.460 0.048 0.000 1.000 180 Y HN -0.075 nan 8.280 nan 0.000 0.549 181 V N -0.211 119.712 119.914 0.015 0.000 2.427 181 V HA -0.272 3.846 4.120 -0.005 0.000 0.248 181 V C 2.263 178.382 176.094 0.042 0.000 1.051 181 V CA 2.153 64.428 62.300 -0.041 0.000 1.048 181 V CB -0.379 31.294 31.823 -0.250 0.000 0.666 181 V HN 0.376 nan 8.190 nan 0.000 0.456 182 E N -0.111 120.088 120.200 -0.002 0.000 2.152 182 E HA -0.191 4.156 4.350 -0.005 0.000 0.192 182 E C 2.253 178.874 176.600 0.035 0.000 0.983 182 E CA 0.860 57.262 56.400 0.003 0.000 0.818 182 E CB 0.050 29.730 29.700 -0.034 0.000 0.758 182 E HN 0.536 nan 8.360 nan 0.000 0.467 183 K N -0.445 119.994 120.400 0.065 0.000 2.148 183 K HA -0.165 4.153 4.320 -0.005 0.000 0.204 183 K C 2.007 178.688 176.600 0.136 0.000 1.050 183 K CA 1.101 57.444 56.287 0.094 0.000 0.942 183 K CB -0.188 32.392 32.500 0.134 0.000 0.724 183 K HN 0.192 nan 8.250 nan 0.000 0.446 184 Y N 1.220 121.555 120.300 0.058 0.000 2.163 184 Y HA -0.186 4.361 4.550 -0.005 0.000 0.288 184 Y C 2.108 178.023 175.900 0.026 0.000 1.136 184 Y CA 1.409 59.532 58.100 0.040 0.000 1.147 184 Y CB -0.335 38.142 38.460 0.030 0.000 0.987 184 Y HN 0.013 nan 8.280 nan 0.000 0.509 185 A N -0.230 122.611 122.820 0.033 0.000 2.019 185 A HA -0.160 4.157 4.320 -0.005 0.000 0.219 185 A C 2.131 179.665 177.584 -0.082 0.000 1.164 185 A CA 1.708 53.714 52.037 -0.052 0.000 0.644 185 A CB -1.030 17.986 19.000 0.026 0.000 0.805 185 A HN 0.557 nan 8.150 nan 0.000 0.449 186 L N -0.904 120.290 121.223 -0.048 0.000 2.095 186 L HA 0.143 4.481 4.340 -0.005 0.000 0.204 186 L C 2.615 179.457 176.870 -0.047 0.000 1.080 186 L CA 1.832 56.650 54.840 -0.036 0.000 0.759 186 L CB -0.490 41.562 42.059 -0.013 0.000 0.914 186 L HN 0.284 nan 8.230 nan 0.000 0.439 187 A N -0.884 121.895 122.820 -0.068 0.000 2.016 187 A HA -0.165 4.153 4.320 -0.005 0.000 0.217 187 A C 2.379 179.910 177.584 -0.087 0.000 1.162 187 A CA 1.458 53.460 52.037 -0.059 0.000 0.662 187 A CB -0.474 18.499 19.000 -0.044 0.000 0.812 187 A HN 0.438 nan 8.150 nan 0.000 0.450 188 K N -0.072 120.178 120.400 -0.249 0.000 2.057 188 K HA -0.024 4.293 4.320 -0.005 0.000 0.206 188 K C 2.060 178.640 176.600 -0.034 0.000 1.050 188 K CA 1.119 57.267 56.287 -0.232 0.000 0.935 188 K CB -0.279 31.902 32.500 -0.531 0.000 0.715 188 K HN 0.334 nan 8.250 nan 0.000 0.439 189 A N 0.994 123.780 122.820 -0.057 0.000 1.968 189 A HA -0.159 4.158 4.320 -0.005 0.000 0.217 189 A C 1.764 179.351 177.584 0.006 0.000 1.169 189 A CA 1.858 53.880 52.037 -0.025 0.000 0.638 189 A CB -0.474 18.506 19.000 -0.033 0.000 0.812 189 A HN 0.488 nan 8.150 nan 0.000 0.446 190 D N -1.317 119.097 120.400 0.022 0.000 2.123 190 D HA -0.112 4.526 4.640 -0.005 0.000 0.200 190 D C 1.614 177.962 176.300 0.080 0.000 0.976 190 D CA 1.148 55.169 54.000 0.036 0.000 0.831 190 D CB -0.276 40.542 40.800 0.029 0.000 0.974 190 D HN 0.340 nan 8.370 nan 0.000 0.469 191 F N 1.594 121.535 119.950 -0.015 0.000 2.102 191 F HA -0.048 4.476 4.527 -0.005 0.000 0.298 191 F C 2.065 177.945 175.800 0.134 0.000 1.105 191 F CA 1.540 59.561 58.000 0.034 0.000 1.239 191 F CB -0.275 38.743 39.000 0.031 0.000 0.991 191 F HN -0.055 nan 8.300 nan 0.000 0.474 192 E N -0.416 119.765 120.200 -0.032 0.000 2.153 192 E HA -0.246 4.101 4.350 -0.005 0.000 0.194 192 E C 2.188 178.789 176.600 0.001 0.000 0.988 192 E CA 1.008 57.380 56.400 -0.048 0.000 0.811 192 E CB -0.321 29.340 29.700 -0.066 0.000 0.746 192 E HN 0.473 nan 8.360 nan 0.000 0.466 193 Q N 0.927 120.716 119.800 -0.018 0.000 2.083 193 Q HA -0.139 4.198 4.340 -0.005 0.000 0.198 193 Q C 1.862 177.845 176.000 -0.029 0.000 0.969 193 Q CA 1.135 56.932 55.803 -0.010 0.000 0.838 193 Q CB 0.229 28.961 28.738 -0.010 0.000 0.900 193 Q HN 0.094 nan 8.270 nan 0.000 0.436 194 K N -0.005 120.357 120.400 -0.062 0.000 2.076 194 K HA -0.070 4.247 4.320 -0.005 0.000 0.204 194 K C 2.032 178.563 176.600 -0.116 0.000 1.051 194 K CA 0.739 56.979 56.287 -0.079 0.000 0.949 194 K CB -0.254 32.204 32.500 -0.071 0.000 0.726 194 K HN 0.168 nan 8.250 nan 0.000 0.443 195 M N 1.299 120.762 119.600 -0.228 0.000 2.175 195 M HA -0.086 4.391 4.480 -0.005 0.000 0.264 195 M C 1.772 177.967 176.300 -0.174 0.000 1.063 195 M CA 1.743 56.867 55.300 -0.293 0.000 1.119 195 M CB -0.646 31.516 32.600 -0.730 0.000 1.377 195 M HN 0.003 nan 8.290 nan 0.000 0.415 196 T N 0.500 115.042 114.554 -0.019 0.000 2.788 196 T HA -0.105 4.242 4.350 -0.005 0.000 0.268 196 T C 1.654 176.362 174.700 0.014 0.000 1.044 196 T CA 1.481 63.623 62.100 0.070 0.000 1.139 196 T CB -0.257 68.715 68.868 0.173 0.000 0.867 196 T HN 0.400 nan 8.240 nan 0.000 0.454 197 E N 0.826 121.016 120.200 -0.015 0.000 2.152 197 E HA -0.030 4.317 4.350 -0.005 0.000 0.192 197 E C 2.336 178.895 176.600 -0.067 0.000 0.983 197 E CA 1.043 57.423 56.400 -0.034 0.000 0.818 197 E CB -0.378 29.298 29.700 -0.040 0.000 0.758 197 E HN 0.458 nan 8.360 nan 0.000 0.467 198 T N 0.784 115.292 114.554 -0.077 0.000 2.976 198 T HA 0.105 4.452 4.350 -0.005 0.000 0.257 198 T C 1.958 176.604 174.700 -0.089 0.000 1.051 198 T CA 0.837 62.856 62.100 -0.135 0.000 1.141 198 T CB 0.024 68.871 68.868 -0.034 0.000 0.881 198 T HN 0.201 nan 8.240 nan 0.000 0.461 199 A N 1.502 124.334 122.820 0.021 0.000 1.902 199 A HA -0.163 4.155 4.320 -0.005 0.000 0.217 199 A C 2.272 179.957 177.584 0.168 0.000 1.181 199 A CA 1.833 53.942 52.037 0.120 0.000 0.623 199 A CB -0.655 18.337 19.000 -0.013 0.000 0.818 199 A HN 0.394 nan 8.150 nan 0.000 0.443 200 Q N 0.107 119.944 119.800 0.062 0.000 2.079 200 Q HA -0.163 4.174 4.340 -0.005 0.000 0.200 200 Q C 1.981 177.967 176.000 -0.023 0.000 0.974 200 Q CA 2.273 58.092 55.803 0.026 0.000 0.840 200 Q CB -0.290 28.452 28.738 0.007 0.000 0.898 200 Q HN 0.574 nan 8.270 nan 0.000 0.430 201 K N -0.578 119.770 120.400 -0.086 0.000 2.044 201 K HA -0.165 4.153 4.320 -0.005 0.000 0.210 201 K C 1.615 178.132 176.600 -0.138 0.000 1.049 201 K CA 1.802 57.987 56.287 -0.169 0.000 0.927 201 K CB -0.565 31.748 32.500 -0.312 0.000 0.713 201 K HN 0.226 nan 8.250 nan 0.000 0.443 202 F N 1.285 121.229 119.950 -0.010 0.000 2.171 202 F HA -0.093 4.431 4.527 -0.005 0.000 0.300 202 F C 2.619 178.401 175.800 -0.030 0.000 1.090 202 F CA 1.583 59.581 58.000 -0.004 0.000 1.293 202 F CB -0.804 38.203 39.000 0.012 0.000 1.013 202 F HN 0.291 nan 8.300 nan 0.000 0.486 203 Q N 0.283 120.098 119.800 0.024 0.000 2.084 203 Q HA -0.201 4.136 4.340 -0.005 0.000 0.202 203 Q C 1.639 177.499 176.000 -0.233 0.000 0.978 203 Q CA 1.897 57.395 55.803 -0.507 0.000 0.844 203 Q CB -0.076 28.282 28.738 -0.633 0.000 0.898 203 Q HN 0.259 nan 8.270 nan 0.000 0.426 204 D N 0.353 120.691 120.400 -0.103 0.000 2.117 204 D HA -0.143 4.494 4.640 -0.005 0.000 0.197 204 D C 1.831 178.127 176.300 -0.006 0.000 0.987 204 D CA 1.064 55.033 54.000 -0.052 0.000 0.829 204 D CB -0.176 40.601 40.800 -0.038 0.000 0.961 204 D HN 0.353 nan 8.370 nan 0.000 0.460 205 I N 0.539 121.120 120.570 0.019 0.000 2.286 205 I HA -0.232 3.935 4.170 -0.005 0.000 0.248 205 I C 2.236 178.415 176.117 0.104 0.000 1.115 205 I CA 1.026 62.366 61.300 0.066 0.000 1.392 205 I CB -0.034 38.012 38.000 0.077 0.000 1.065 205 I HN -0.117 nan 8.210 nan 0.000 0.418 206 E N 0.880 121.123 120.200 0.072 0.000 2.152 206 E HA -0.174 4.173 4.350 -0.005 0.000 0.192 206 E C 1.960 178.625 176.600 0.108 0.000 0.983 206 E CA 1.093 57.558 56.400 0.109 0.000 0.818 206 E CB 0.065 29.799 29.700 0.057 0.000 0.758 206 E HN 0.430 nan 8.360 nan 0.000 0.467 207 E N -0.995 119.218 120.200 0.020 0.000 2.072 207 E HA -0.095 4.252 4.350 -0.005 0.000 0.190 207 E C 1.907 178.536 176.600 0.047 0.000 0.982 207 E CA 1.492 57.898 56.400 0.009 0.000 0.803 207 E CB -0.008 29.675 29.700 -0.030 0.000 0.755 207 E HN 0.198 nan 8.360 nan 0.000 0.453 208 T N 0.159 114.759 114.554 0.077 0.000 2.759 208 T HA -0.228 4.119 4.350 -0.005 0.000 0.269 208 T C 1.704 176.506 174.700 0.170 0.000 1.042 208 T CA 1.821 63.987 62.100 0.110 0.000 1.140 208 T CB -0.405 68.534 68.868 0.119 0.000 0.864 208 T HN 0.312 nan 8.240 nan 0.000 0.455 209 H N 1.229 120.373 119.070 0.124 0.000 2.293 209 H HA 0.067 4.620 4.556 -0.005 0.000 0.300 209 H C 1.946 177.339 175.328 0.110 0.000 1.082 209 H CA 1.407 57.566 56.048 0.186 0.000 1.308 209 H CB -0.605 29.268 29.762 0.185 0.000 1.375 209 H HN 0.272 nan 8.280 nan 0.000 0.495 210 L N -0.393 120.756 121.223 -0.123 0.000 2.217 210 L HA -0.048 4.289 4.340 -0.005 0.000 0.211 210 L C 2.418 179.204 176.870 -0.142 0.000 1.107 210 L CA 0.668 55.386 54.840 -0.203 0.000 0.783 210 L CB -0.195 41.825 42.059 -0.065 0.000 0.919 210 L HN 0.342 nan 8.230 nan 0.000 0.442 211 I N -0.888 119.637 120.570 -0.075 0.000 2.233 211 I HA -0.309 3.858 4.170 -0.005 0.000 0.243 211 I C 2.521 178.573 176.117 -0.108 0.000 1.093 211 I CA 1.286 62.544 61.300 -0.070 0.000 1.380 211 I CB -0.233 37.749 38.000 -0.030 0.000 1.067 211 I HN 0.246 nan 8.210 nan 0.000 0.413 212 H N 0.606 119.551 119.070 -0.209 0.000 2.389 212 H HA -0.130 4.424 4.556 -0.005 0.000 0.299 212 H C 2.223 177.302 175.328 -0.415 0.000 1.081 212 H CA 1.508 57.360 56.048 -0.326 0.000 1.345 212 H CB 0.318 29.804 29.762 -0.461 0.000 1.393 212 H HN 0.100 nan 8.280 nan 0.000 0.520 213 I N 1.001 121.411 120.570 -0.267 0.000 2.179 213 I HA -0.236 3.931 4.170 -0.005 0.000 0.242 213 I C 2.005 178.014 176.117 -0.179 0.000 1.088 213 I CA 1.501 62.651 61.300 -0.251 0.000 1.357 213 I CB -0.729 37.087 38.000 -0.307 0.000 1.051 213 I HN 0.343 nan 8.210 nan 0.000 0.409 214 K N 0.357 120.657 120.400 -0.166 0.000 2.283 214 K HA -0.153 4.164 4.320 -0.005 0.000 0.202 214 K C 1.865 178.385 176.600 -0.132 0.000 1.048 214 K CA 0.869 57.079 56.287 -0.129 0.000 0.948 214 K CB -0.001 32.434 32.500 -0.108 0.000 0.742 214 K HN 0.413 nan 8.250 nan 0.000 0.458 215 E N 0.703 120.798 120.200 -0.176 0.000 2.107 215 E HA -0.109 4.238 4.350 -0.005 0.000 0.191 215 E C 1.945 178.443 176.600 -0.170 0.000 0.982 215 E CA 0.692 56.976 56.400 -0.192 0.000 0.809 215 E CB 0.017 29.542 29.700 -0.292 0.000 0.756 215 E HN 0.242 nan 8.360 nan 0.000 0.459 216 I N 0.850 121.316 120.570 -0.172 0.000 2.202 216 I HA -0.266 3.901 4.170 -0.005 0.000 0.242 216 I C 2.172 178.249 176.117 -0.068 0.000 1.091 216 I CA 1.062 62.299 61.300 -0.105 0.000 1.368 216 I CB -0.110 37.845 38.000 -0.075 0.000 1.058 216 I HN 0.098 nan 8.210 nan 0.000 0.410 217 I N 0.524 121.049 120.570 -0.075 0.000 2.454 217 I HA -0.185 3.982 4.170 -0.005 0.000 0.254 217 I C 2.582 178.667 176.117 -0.055 0.000 1.156 217 I CA 1.280 62.546 61.300 -0.058 0.000 1.433 217 I CB -0.827 37.129 38.000 -0.074 0.000 1.082 217 I HN 0.258 nan 8.210 nan 0.000 0.432 218 G N 0.305 109.063 108.800 -0.070 0.000 2.421 218 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.216 218 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.216 218 G C 1.748 176.617 174.900 -0.052 0.000 1.171 218 G CA 0.945 46.007 45.100 -0.063 0.000 0.775 218 G HN 0.388 nan 8.290 nan 0.000 0.543 219 S N 0.360 116.027 115.700 -0.055 0.000 2.423 219 S HA -0.076 4.391 4.470 -0.005 0.000 0.231 219 S C 2.119 176.705 174.600 -0.023 0.000 1.014 219 S CA 0.990 59.166 58.200 -0.040 0.000 0.965 219 S CB -0.193 62.980 63.200 -0.044 0.000 0.785 219 S HN 0.272 nan 8.310 nan 0.000 0.495 220 L N 1.890 123.103 121.223 -0.017 0.000 2.017 220 L HA -0.009 4.328 4.340 -0.005 0.000 0.208 220 L C 2.144 179.013 176.870 -0.003 0.000 1.073 220 L CA 1.762 56.604 54.840 0.003 0.000 0.745 220 L CB -0.966 41.105 42.059 0.019 0.000 0.894 220 L HN 0.114 nan 8.230 nan 0.000 0.432 221 S N 0.094 115.784 115.700 -0.016 0.000 2.402 221 S HA -0.112 4.355 4.470 -0.005 0.000 0.229 221 S C 1.710 176.296 174.600 -0.024 0.000 1.021 221 S CA 1.127 59.313 58.200 -0.023 0.000 0.974 221 S CB -0.507 62.674 63.200 -0.033 0.000 0.800 221 S HN 0.542 nan 8.310 nan 0.000 0.484 222 N N 1.930 120.616 118.700 -0.023 0.000 2.171 222 N HA 0.080 4.817 4.740 -0.005 0.000 0.184 222 N C 1.803 177.305 175.510 -0.014 0.000 1.021 222 N CA 1.202 54.240 53.050 -0.020 0.000 0.854 222 N CB -0.605 37.867 38.487 -0.024 0.000 0.994 222 N HN 0.397 nan 8.380 nan 0.000 0.426 223 A N 0.936 123.748 122.820 -0.013 0.000 1.898 223 A HA -0.014 4.303 4.320 -0.005 0.000 0.216 223 A C 2.290 179.867 177.584 -0.012 0.000 1.181 223 A CA 0.823 52.853 52.037 -0.011 0.000 0.620 223 A CB -0.591 18.405 19.000 -0.007 0.000 0.819 223 A HN 0.199 nan 8.150 nan 0.000 0.442 224 I N -0.647 119.916 120.570 -0.011 0.000 2.252 224 I HA -0.227 3.940 4.170 -0.005 0.000 0.245 224 I C 2.533 178.653 176.117 0.005 0.000 1.102 224 I CA 1.667 62.960 61.300 -0.012 0.000 1.385 224 I CB -0.173 37.817 38.000 -0.016 0.000 1.064 224 I HN 0.337 nan 8.210 nan 0.000 0.414 225 K N 0.969 121.367 120.400 -0.003 0.000 2.057 225 K HA -0.240 4.077 4.320 -0.005 0.000 0.206 225 K C 2.105 178.737 176.600 0.053 0.000 1.050 225 K CA 1.551 57.849 56.287 0.019 0.000 0.935 225 K CB -0.035 32.461 32.500 -0.008 0.000 0.715 225 K HN 0.273 nan 8.250 nan 0.000 0.439 226 E N 0.299 120.509 120.200 0.017 0.000 2.051 226 E HA -0.199 4.148 4.350 -0.005 0.000 0.192 226 E C 1.943 178.539 176.600 -0.006 0.000 0.991 226 E CA 1.207 57.610 56.400 0.005 0.000 0.799 226 E CB 0.001 29.696 29.700 -0.008 0.000 0.748 226 E HN 0.220 nan 8.360 nan 0.000 0.449 227 I N 0.372 120.931 120.570 -0.019 0.000 2.394 227 I HA -0.192 3.976 4.170 -0.005 0.000 0.251 227 I C 2.234 178.312 176.117 -0.065 0.000 1.136 227 I CA 1.280 62.541 61.300 -0.065 0.000 1.425 227 I CB -0.424 37.513 38.000 -0.105 0.000 1.079 227 I HN 0.236 nan 8.210 nan 0.000 0.425 228 H N -0.297 118.716 119.070 -0.095 0.000 2.387 228 H HA -0.179 4.375 4.556 -0.005 0.000 0.299 228 H C 2.050 177.349 175.328 -0.047 0.000 1.090 228 H CA 1.705 57.711 56.048 -0.070 0.000 1.332 228 H CB -0.032 29.705 29.762 -0.042 0.000 1.386 228 H HN 0.219 nan 8.280 nan 0.000 0.516 229 L N 0.331 121.555 121.223 0.001 0.000 2.056 229 L HA -0.131 4.206 4.340 -0.005 0.000 0.207 229 L C 2.219 179.036 176.870 -0.088 0.000 1.078 229 L CA 1.586 56.402 54.840 -0.039 0.000 0.749 229 L CB -0.472 41.592 42.059 0.009 0.000 0.901 229 L HN 0.367 nan 8.230 nan 0.000 0.433 230 Q N -0.715 119.032 119.800 -0.088 0.000 2.084 230 Q HA -0.189 4.149 4.340 -0.005 0.000 0.202 230 Q C 2.289 178.194 176.000 -0.158 0.000 0.978 230 Q CA 1.927 57.670 55.803 -0.100 0.000 0.844 230 Q CB -0.186 28.501 28.738 -0.086 0.000 0.898 230 Q HN 0.551 nan 8.270 nan 0.000 0.426 231 I N 0.251 120.692 120.570 -0.215 0.000 2.226 231 I HA -0.215 3.953 4.170 -0.005 0.000 0.245 231 I C 2.292 178.167 176.117 -0.405 0.000 1.100 231 I CA 1.208 62.318 61.300 -0.318 0.000 1.374 231 I CB -0.525 37.311 38.000 -0.273 0.000 1.057 231 I HN 0.288 nan 8.210 nan 0.000 0.413 232 G N -0.310 108.338 108.800 -0.253 0.000 2.448 232 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.219 232 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.219 232 G C 1.573 176.436 174.900 -0.062 0.000 1.127 232 G CA 0.362 45.400 45.100 -0.103 0.000 0.766 232 G HN 0.419 nan 8.290 nan 0.000 0.552 233 Q N -0.457 119.286 119.800 -0.096 0.000 2.245 233 Q HA 0.062 4.400 4.340 -0.005 0.000 0.201 233 Q C 2.744 178.712 176.000 -0.054 0.000 0.955 233 Q CA 0.544 56.315 55.803 -0.053 0.000 0.870 233 Q CB 0.084 28.793 28.738 -0.049 0.000 0.945 233 Q HN 0.394 nan 8.270 nan 0.000 0.461 234 V N 0.534 120.368 119.914 -0.133 0.000 2.358 234 V HA -0.242 3.875 4.120 -0.005 0.000 0.246 234 V C 1.926 177.995 176.094 -0.043 0.000 1.047 234 V CA 1.658 63.884 62.300 -0.123 0.000 1.035 234 V CB -0.558 31.139 31.823 -0.210 0.000 0.658 234 V HN 0.422 nan 8.190 nan 0.000 0.452 235 H N 0.063 119.147 119.070 0.023 0.000 2.353 235 H HA -0.072 4.481 4.556 -0.005 0.000 0.300 235 H C 2.420 177.806 175.328 0.096 0.000 1.090 235 H CA 1.473 57.554 56.048 0.055 0.000 1.327 235 H CB -0.125 29.648 29.762 0.019 0.000 1.383 235 H HN 0.412 nan 8.280 nan 0.000 0.508 236 E N 0.775 121.072 120.200 0.161 0.000 2.106 236 E HA -0.133 4.214 4.350 -0.005 0.000 0.192 236 E C 2.177 178.820 176.600 0.071 0.000 0.984 236 E CA 0.420 56.878 56.400 0.096 0.000 0.806 236 E CB -0.028 29.704 29.700 0.053 0.000 0.750 236 E HN 0.634 nan 8.360 nan 0.000 0.458 237 E N -0.141 120.101 120.200 0.070 0.000 2.077 237 E HA -0.176 4.171 4.350 -0.005 0.000 0.193 237 E C 1.931 178.574 176.600 0.072 0.000 0.989 237 E CA 0.611 57.043 56.400 0.052 0.000 0.800 237 E CB -0.163 29.562 29.700 0.043 0.000 0.746 237 E HN 0.153 nan 8.360 nan 0.000 0.452 238 F N 1.258 121.190 119.950 -0.030 0.000 2.134 238 F HA -0.133 4.392 4.527 -0.005 0.000 0.299 238 F C 1.917 177.676 175.800 -0.069 0.000 1.097 238 F CA 1.321 59.282 58.000 -0.066 0.000 1.264 238 F CB -0.139 38.821 39.000 -0.067 0.000 1.001 238 F HN 0.004 nan 8.300 nan 0.000 0.479 239 I N 0.916 121.480 120.570 -0.010 0.000 2.127 239 I HA -0.394 3.773 4.170 -0.005 0.000 0.241 239 I C 1.978 178.004 176.117 -0.151 0.000 1.075 239 I CA 2.053 63.296 61.300 -0.095 0.000 1.334 239 I CB -0.692 37.319 38.000 0.019 0.000 1.040 239 I HN 0.320 nan 8.210 nan 0.000 0.405 240 N N 0.083 118.728 118.700 -0.091 0.000 2.409 240 N HA -0.142 4.595 4.740 -0.005 0.000 0.179 240 N C 1.364 176.805 175.510 -0.115 0.000 1.032 240 N CA 0.922 53.921 53.050 -0.085 0.000 0.898 240 N CB -0.567 37.894 38.487 -0.044 0.000 0.971 240 N HN 0.200 nan 8.380 nan 0.000 0.441 241 N N 0.150 118.758 118.700 -0.153 0.000 2.244 241 N HA -0.006 4.732 4.740 -0.005 0.000 0.183 241 N C 1.244 176.609 175.510 -0.242 0.000 1.016 241 N CA 0.816 53.764 53.050 -0.171 0.000 0.866 241 N CB -0.134 38.260 38.487 -0.155 0.000 0.980 241 N HN 0.267 nan 8.380 nan 0.000 0.430 242 M N 0.109 119.488 119.600 -0.367 0.000 2.254 242 M HA 0.101 4.578 4.480 -0.005 0.000 0.265 242 M C 1.982 178.170 176.300 -0.186 0.000 1.066 242 M CA 0.543 55.637 55.300 -0.343 0.000 1.123 242 M CB -1.016 31.296 32.600 -0.481 0.000 1.388 242 M HN 0.084 nan 8.290 nan 0.000 0.425 243 A N 0.693 123.422 122.820 -0.151 0.000 1.929 243 A HA -0.136 4.181 4.320 -0.005 0.000 0.216 243 A C 1.949 179.488 177.584 -0.076 0.000 1.176 243 A CA 1.527 53.508 52.037 -0.092 0.000 0.628 243 A CB -0.605 18.351 19.000 -0.073 0.000 0.816 243 A HN 0.437 nan 8.150 nan 0.000 0.444 244 N N 0.204 118.854 118.700 -0.083 0.000 2.270 244 N HA -0.048 4.689 4.740 -0.005 0.000 0.181 244 N C 0.147 175.618 175.510 -0.065 0.000 1.016 244 N CA 1.168 54.180 53.050 -0.064 0.000 0.870 244 N CB -0.602 37.850 38.487 -0.059 0.000 0.979 244 N HN 0.325 nan 8.380 nan 0.000 0.431 245 T N 0.973 115.473 114.554 -0.089 0.000 3.474 245 T HA 0.064 4.411 4.350 -0.005 0.000 0.270 245 T C 0.491 175.150 174.700 -0.067 0.000 1.079 245 T CA 0.128 62.177 62.100 -0.086 0.000 1.110 245 T CB -0.034 68.759 68.868 -0.124 0.000 1.087 245 T HN 0.006 nan 8.240 nan 0.000 0.784 246 T N 1.391 115.918 114.554 -0.046 0.000 2.874 246 T HA 0.242 4.589 4.350 -0.005 0.000 0.281 246 T C 1.746 176.435 174.700 -0.020 0.000 0.994 246 T CA -0.809 61.273 62.100 -0.030 0.000 1.015 246 T CB 0.756 69.610 68.868 -0.023 0.000 1.028 246 T HN 0.199 nan 8.240 nan 0.000 0.523 247 V N 3.125 123.033 119.914 -0.010 0.000 2.343 247 V HA -0.124 3.993 4.120 -0.005 0.000 0.247 247 V C 2.449 178.545 176.094 0.005 0.000 1.051 247 V CA 2.142 64.442 62.300 -0.000 0.000 1.036 247 V CB -0.881 30.943 31.823 0.001 0.000 0.654 247 V HN 0.887 nan 8.190 nan 0.000 0.451 248 E N 1.178 121.380 120.200 0.003 0.000 2.070 248 E HA -0.229 4.119 4.350 -0.005 0.000 0.197 248 E C 2.354 178.962 176.600 0.013 0.000 1.004 248 E CA 1.938 58.343 56.400 0.008 0.000 0.805 248 E CB -0.366 29.336 29.700 0.003 0.000 0.744 248 E HN 0.769 nan 8.360 nan 0.000 0.451 249 S N 0.517 116.220 115.700 0.004 0.000 2.406 249 S HA -0.050 4.417 4.470 -0.005 0.000 0.228 249 S C 2.033 176.643 174.600 0.016 0.000 1.020 249 S CA 0.514 58.718 58.200 0.005 0.000 0.965 249 S CB -0.296 62.899 63.200 -0.008 0.000 0.798 249 S HN 0.133 nan 8.310 nan 0.000 0.488 250 L N 0.489 121.718 121.223 0.011 0.000 2.109 250 L HA 0.106 4.443 4.340 -0.005 0.000 0.207 250 L C 2.507 179.418 176.870 0.069 0.000 1.086 250 L CA 1.079 55.929 54.840 0.018 0.000 0.760 250 L CB -0.445 41.608 42.059 -0.010 0.000 0.910 250 L HN 0.295 nan 8.230 nan 0.000 0.437 251 I N -1.098 119.513 120.570 0.068 0.000 2.353 251 I HA -0.230 3.937 4.170 -0.005 0.000 0.248 251 I C 2.714 178.909 176.117 0.131 0.000 1.119 251 I CA 0.712 62.083 61.300 0.117 0.000 1.417 251 I CB -0.280 37.766 38.000 0.078 0.000 1.078 251 I HN 0.327 nan 8.210 nan 0.000 0.421 252 Q N 1.499 121.344 119.800 0.076 0.000 2.077 252 Q HA -0.286 4.051 4.340 -0.005 0.000 0.206 252 Q C 2.162 178.196 176.000 0.057 0.000 0.989 252 Q CA 1.904 57.739 55.803 0.053 0.000 0.853 252 Q CB -0.148 28.608 28.738 0.030 0.000 0.907 252 Q HN 0.413 nan 8.270 nan 0.000 0.418 253 K N -0.900 119.543 120.400 0.072 0.000 2.217 253 K HA -0.086 4.231 4.320 -0.005 0.000 0.202 253 K C 2.037 178.699 176.600 0.103 0.000 1.051 253 K CA 0.616 56.944 56.287 0.067 0.000 0.952 253 K CB -0.161 32.374 32.500 0.059 0.000 0.736 253 K HN 0.149 nan 8.250 nan 0.000 0.453 254 F N 0.667 120.619 119.950 0.004 0.000 2.163 254 F HA -0.081 4.444 4.527 -0.003 0.000 0.297 254 F C 1.911 177.717 175.800 0.010 0.000 1.094 254 F CA 1.246 59.252 58.000 0.010 0.000 1.290 254 F CB -0.078 38.931 39.000 0.015 0.000 1.017 254 F HN -0.003 nan 8.300 nan 0.000 0.483 255 A N 0.108 122.875 122.820 -0.087 0.000 1.930 255 A HA -0.138 4.179 4.320 -0.005 0.000 0.217 255 A C 2.107 179.594 177.584 -0.161 0.000 1.175 255 A CA 1.598 53.532 52.037 -0.172 0.000 0.627 255 A CB -0.666 18.323 19.000 -0.019 0.000 0.815 255 A HN 0.431 nan 8.150 nan 0.000 0.443 256 E N 0.289 120.436 120.200 -0.089 0.000 2.150 256 E HA -0.114 4.233 4.350 -0.005 0.000 0.193 256 E C 2.369 178.918 176.600 -0.085 0.000 0.985 256 E CA 1.532 57.892 56.400 -0.066 0.000 0.814 256 E CB -0.195 29.488 29.700 -0.028 0.000 0.752 256 E HN 0.779 nan 8.360 nan 0.000 0.466 257 S N -0.190 115.444 115.700 -0.110 0.000 2.468 257 S HA 0.098 4.566 4.470 -0.005 0.000 0.226 257 S C 1.643 176.150 174.600 -0.155 0.000 1.051 257 S CA 0.169 58.312 58.200 -0.095 0.000 0.943 257 S CB 0.188 63.364 63.200 -0.041 0.000 0.810 257 S HN -0.108 nan 8.310 nan 0.000 0.509 258 K N 1.942 122.151 120.400 -0.320 0.000 2.455 258 K HA 0.429 4.746 4.320 -0.005 0.000 0.206 258 K C 0.444 176.800 176.600 -0.405 0.000 1.027 258 K CA -0.038 56.017 56.287 -0.387 0.000 1.113 258 K CB 0.613 32.793 32.500 -0.533 0.000 0.850 258 K HN 0.444 nan 8.250 nan 0.000 0.503 259 G N 0.089 108.707 108.800 -0.303 0.000 2.403 259 G HA2 0.087 4.044 3.960 -0.005 0.000 0.259 259 G HA3 0.087 4.044 3.960 -0.005 0.000 0.259 259 G C 1.029 175.857 174.900 -0.120 0.000 1.244 259 G CA -0.150 44.829 45.100 -0.202 0.000 0.849 259 G HN 0.283 nan 8.290 nan 0.000 0.532 260 T N 0.082 114.584 114.554 -0.086 0.000 2.812 260 T HA 0.348 4.695 4.350 -0.005 0.000 0.264 260 T C 1.146 175.823 174.700 -0.039 0.000 1.042 260 T CA 0.855 62.924 62.100 -0.051 0.000 1.140 260 T CB 0.012 68.862 68.868 -0.031 0.000 0.870 260 T HN 1.556 nan 8.240 nan 0.000 0.445 261 G N -0.620 108.158 108.800 -0.037 0.000 2.473 261 G HA2 0.417 4.374 3.960 -0.005 0.000 0.298 261 G HA3 0.417 4.374 3.960 -0.005 0.000 0.298 261 G C -0.184 174.702 174.900 -0.022 0.000 1.575 261 G CA -0.636 44.448 45.100 -0.027 0.000 0.846 261 G HN 0.041 nan 8.290 nan 0.000 0.585 262 K N -0.159 120.230 120.400 -0.020 0.000 2.044 262 K HA 0.058 4.376 4.320 -0.005 0.000 0.204 262 K C 0.701 177.295 176.600 -0.009 0.000 1.049 262 K CA 0.649 56.927 56.287 -0.015 0.000 0.945 262 K CB 0.145 32.636 32.500 -0.014 0.000 0.724 262 K HN 0.554 nan 8.250 nan 0.000 0.440 263 E N 1.903 122.098 120.200 -0.009 0.000 2.290 263 E HA 0.059 4.406 4.350 -0.005 0.000 0.277 263 E C -0.553 176.045 176.600 -0.004 0.000 1.035 263 E CA -0.098 56.299 56.400 -0.006 0.000 0.873 263 E CB 0.893 30.590 29.700 -0.006 0.000 1.029 263 E HN 0.117 nan 8.360 nan 0.000 0.419 264 R N 3.209 123.708 120.500 -0.002 0.000 2.679 264 R HA 0.161 4.498 4.340 -0.005 0.000 0.269 264 R C -1.818 174.482 176.300 -0.000 0.000 1.076 264 R CA -1.404 54.696 56.100 -0.001 0.000 1.160 264 R CB -0.392 29.908 30.300 0.001 0.000 1.054 264 R HN 0.395 nan 8.270 nan 0.000 0.507 265 P HA -0.030 nan 4.420 nan 0.000 0.264 265 P C -0.041 177.261 177.300 0.002 0.000 1.183 265 P CA 0.031 63.132 63.100 0.001 0.000 0.763 265 P CB 0.378 32.080 31.700 0.002 0.000 0.807 266 G N 2.071 110.872 108.800 0.002 0.000 2.634 266 G HA2 0.308 4.265 3.960 -0.005 0.000 0.255 266 G HA3 0.308 4.265 3.960 -0.005 0.000 0.255 266 G C -0.753 174.150 174.900 0.005 0.000 1.205 266 G CA -0.734 44.368 45.100 0.003 0.000 0.884 266 G HN 0.585 nan 8.290 nan 0.000 0.549 267 L N 0.644 121.871 121.223 0.007 0.000 2.264 267 L HA 0.509 4.846 4.340 -0.005 0.000 0.289 267 L C -0.374 176.503 176.870 0.012 0.000 1.044 267 L CA -0.598 54.248 54.840 0.010 0.000 0.807 267 L CB 0.595 42.661 42.059 0.012 0.000 1.192 267 L HN 0.299 nan 8.230 nan 0.000 0.425 268 I N 4.565 125.143 120.570 0.014 0.000 2.377 268 I HA 0.355 4.522 4.170 -0.005 0.000 0.293 268 I C -0.035 176.100 176.117 0.030 0.000 0.987 268 I CA -0.440 60.869 61.300 0.015 0.000 1.185 268 I CB 1.601 39.606 38.000 0.008 0.000 1.341 268 I HN 0.633 nan 8.210 nan 0.000 0.455 269 E N 3.864 124.086 120.200 0.036 0.000 2.390 269 E HA 0.386 4.733 4.350 -0.005 0.000 0.249 269 E C -1.070 175.590 176.600 0.100 0.000 0.981 269 E CA -0.982 55.462 56.400 0.075 0.000 0.860 269 E CB 1.723 31.468 29.700 0.074 0.000 1.278 269 E HN 0.394 nan 8.360 nan 0.000 0.416 270 F N 1.955 121.905 119.950 0.000 0.000 2.543 270 F HA 0.033 4.560 4.527 -0.001 0.000 0.375 270 F C 0.092 175.892 175.800 -0.000 0.000 1.075 270 F CA 0.189 58.189 58.000 0.000 0.000 1.225 270 F CB 0.491 39.491 39.000 0.000 0.000 1.099 270 F HN 0.136 nan 8.300 nan 0.000 0.561 271 E N 5.336 125.141 120.200 -0.659 0.000 2.179 271 E HA 0.174 4.521 4.350 -0.005 0.000 0.275 271 E C -0.353 175.863 176.600 -0.640 0.000 0.945 271 E CA -0.725 55.398 56.400 -0.462 0.000 0.792 271 E CB 1.456 30.987 29.700 -0.281 0.000 1.125 271 E HN 0.586 nan 8.360 nan 0.000 0.397 272 E N 0.819 120.846 120.200 -0.289 0.000 2.371 272 E HA 0.052 4.400 4.350 -0.005 0.000 0.257 272 E C 0.823 177.338 176.600 -0.142 0.000 1.134 272 E CA -0.130 56.171 56.400 -0.164 0.000 0.919 272 E CB 1.059 30.742 29.700 -0.028 0.000 1.025 272 E HN 0.563 nan 8.360 nan 0.000 0.438 273 C N 0.608 119.860 119.300 -0.080 0.000 2.435 273 C HA -0.103 4.354 4.460 -0.005 0.000 0.279 273 C C 0.897 175.860 174.990 -0.044 0.000 1.321 273 C CA 0.425 59.407 59.018 -0.059 0.000 1.752 273 C CB -0.922 26.805 27.740 -0.022 0.000 1.959 273 C HN 0.909 nan 8.230 nan 0.000 0.500 274 D N 0.000 120.381 120.400 -0.031 0.000 6.856 274 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 274 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 274 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 274 D HN 0.000 nan 8.370 nan 0.000 0.683