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 2cvz_1_D DATA FIRST_RESID 2 DATA SEQUENCE EKVAFIGLGA XGYPXAGHLA RRFPTLVWNR TFEKALRHQE EFGSEAVPLE DATA SEQUENCE RVAEARVIFT CLPTTREVYE VAEALYPYLR EGTYWVDATS GEPEASRRLA DATA SEQUENCE ERLREKGVTY LDAPVSGGTS GAEAGTLTVX LGGPEEAVER VRPFLAYAKK DATA SEQUENCE VVHVGPVGAG HAVKAINNAL LAVNLWAAGE GLLALVKQGV SAEKALEVIN DATA SEQUENCE ASSGRSNATE NLIPQRVLTR AFPKTFALGL LVKDLGIAXG VLDGEKAPSP DATA SEQUENCE LLRLAREVYE XAKRELGPDA DHVEALRLLE RWGGVEIR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.694 176.600 0.156 0.000 1.382 2 E CA 0.000 56.497 56.400 0.162 0.000 0.976 2 E CB 0.000 29.808 29.700 0.180 0.000 0.812 3 K N 1.643 122.101 120.400 0.097 0.000 2.218 3 K HA 0.465 4.785 4.320 -0.000 0.000 0.276 3 K C -0.424 176.196 176.600 0.034 0.000 1.022 3 K CA -0.403 55.939 56.287 0.091 0.000 0.946 3 K CB 0.976 33.516 32.500 0.067 0.000 1.000 3 K HN 0.384 nan 8.250 nan 0.000 0.468 4 V N -0.419 119.550 119.914 0.091 0.000 3.046 4 V HA 0.936 5.056 4.120 -0.000 0.000 0.316 4 V C -1.019 175.153 176.094 0.131 0.000 1.104 4 V CA -0.958 61.400 62.300 0.096 0.000 1.006 4 V CB 1.514 33.466 31.823 0.214 0.000 1.058 4 V HN 0.878 nan 8.190 nan 0.000 0.440 5 A N 2.153 125.059 122.820 0.144 0.000 2.449 5 A HA 0.887 5.207 4.320 -0.000 0.000 0.302 5 A C -1.537 176.161 177.584 0.190 0.000 1.048 5 A CA -0.443 51.663 52.037 0.116 0.000 0.708 5 A CB 1.679 20.677 19.000 -0.002 0.000 1.274 5 A HN 1.251 nan 8.150 nan 0.000 0.410 6 F N 2.069 122.039 119.950 0.033 0.000 2.518 6 F HA 0.677 5.204 4.527 -0.000 0.000 0.323 6 F C -0.712 175.119 175.800 0.052 0.000 1.129 6 F CA -0.564 57.452 58.000 0.027 0.000 0.920 6 F CB 1.400 40.340 39.000 -0.100 0.000 1.160 6 F HN 0.450 nan 8.300 nan 0.000 0.440 7 I N 5.253 125.790 120.570 -0.056 0.000 2.339 7 I HA 0.593 4.763 4.170 -0.000 0.000 0.290 7 I C 0.006 176.271 176.117 0.246 0.000 0.994 7 I CA -0.594 60.824 61.300 0.197 0.000 1.191 7 I CB 1.333 39.363 38.000 0.050 0.000 1.343 7 I HN 0.825 nan 8.210 nan 0.000 0.458 8 G N 6.507 115.541 108.800 0.391 0.000 3.238 8 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.684 8 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.684 8 G C -0.732 174.362 174.900 0.324 0.000 1.156 8 G CA -0.924 44.360 45.100 0.307 0.000 1.048 8 G HN 0.571 nan 8.290 nan 0.000 0.462 9 L N 2.830 124.156 121.223 0.172 0.000 3.048 9 L HA 0.455 4.795 4.340 -0.000 0.000 0.234 9 L C 1.579 178.550 176.870 0.168 0.000 1.318 9 L CA -0.035 54.889 54.840 0.140 0.000 1.109 9 L CB 0.104 42.223 42.059 0.099 0.000 1.480 9 L HN 0.676 nan 8.230 nan 0.000 0.495 10 G N 0.047 108.936 108.800 0.148 0.000 2.489 10 G HA2 0.533 4.493 3.960 -0.000 0.000 0.271 10 G HA3 0.533 4.493 3.960 -0.000 0.000 0.271 10 G C 0.434 175.397 174.900 0.104 0.000 1.427 10 G CA 0.114 45.278 45.100 0.108 0.000 1.057 10 G HN 0.423 nan 8.290 nan 0.000 0.532 14 Y N 3.014 123.211 120.300 -0.171 0.000 2.070 14 Y HA 0.088 4.638 4.550 -0.000 0.000 0.280 14 Y C -0.786 175.018 175.900 -0.161 0.000 1.148 14 Y CA 2.490 60.521 58.100 -0.115 0.000 1.125 14 Y CB -0.639 37.841 38.460 0.034 0.000 0.975 14 Y HN 0.212 nan 8.280 nan 0.000 0.492 18 G N -0.559 107.752 108.800 -0.815 0.000 2.408 18 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.217 18 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.217 18 G C 1.297 175.694 174.900 -0.838 0.000 1.150 18 G CA 1.462 45.588 45.100 -1.624 0.000 0.776 18 G HN 0.579 nan 8.290 nan 0.000 0.542 19 H N 0.289 119.128 119.070 -0.385 0.000 2.389 19 H HA 0.087 4.643 4.556 -0.000 0.000 0.299 19 H C 2.694 177.926 175.328 -0.161 0.000 1.081 19 H CA 0.814 56.752 56.048 -0.184 0.000 1.345 19 H CB -0.113 29.615 29.762 -0.057 0.000 1.393 19 H HN 0.273 nan 8.280 nan 0.000 0.520 20 L N 0.095 121.297 121.223 -0.036 0.000 2.056 20 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 20 L C 2.880 179.751 176.870 0.002 0.000 1.078 20 L CA 0.868 55.736 54.840 0.046 0.000 0.749 20 L CB -0.517 41.573 42.059 0.052 0.000 0.901 20 L HN 0.181 nan 8.230 nan 0.000 0.433 21 A N 0.170 122.946 122.820 -0.072 0.000 1.978 21 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 21 A C 2.336 179.890 177.584 -0.050 0.000 1.170 21 A CA 1.488 53.508 52.037 -0.028 0.000 0.636 21 A CB -0.504 18.472 19.000 -0.041 0.000 0.810 21 A HN 0.357 nan 8.150 nan 0.000 0.448 22 R N -1.093 119.346 120.500 -0.102 0.000 2.189 22 R HA -0.006 4.334 4.340 -0.000 0.000 0.218 22 R C 2.024 178.207 176.300 -0.196 0.000 1.074 22 R CA 1.253 57.294 56.100 -0.098 0.000 0.991 22 R CB -0.089 30.169 30.300 -0.069 0.000 0.883 22 R HN 0.526 nan 8.270 nan 0.000 0.457 23 R N -1.259 119.015 120.500 -0.377 0.000 2.221 23 R HA 0.189 4.529 4.340 -0.000 0.000 0.195 23 R C -0.195 175.633 176.300 -0.787 0.000 0.956 23 R CA 0.396 56.047 56.100 -0.749 0.000 1.064 23 R CB 0.581 30.073 30.300 -1.346 0.000 1.049 23 R HN -0.029 nan 8.270 nan 0.000 0.534 24 F N 0.321 120.302 119.950 0.051 0.000 2.620 24 F HA 0.448 4.974 4.527 -0.000 0.000 0.320 24 F C -2.455 173.391 175.800 0.077 0.000 1.069 24 F CA -3.557 54.493 58.000 0.083 0.000 0.953 24 F CB 0.415 39.512 39.000 0.162 0.000 1.322 24 F HN -0.368 nan 8.300 nan 0.000 0.479 25 P HA 0.204 nan 4.420 nan 0.000 0.271 25 P C -0.883 176.533 177.300 0.195 0.000 1.233 25 P CA 0.147 63.355 63.100 0.180 0.000 0.764 25 P CB 0.537 32.326 31.700 0.149 0.000 0.825 26 T N 4.531 119.180 114.554 0.158 0.000 2.824 26 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 26 T C -0.175 174.597 174.700 0.121 0.000 0.993 26 T CA -0.542 61.649 62.100 0.151 0.000 0.967 26 T CB 0.621 69.573 68.868 0.140 0.000 0.960 26 T HN 0.109 nan 8.240 nan 0.000 0.441 27 L N 3.520 124.812 121.223 0.115 0.000 2.309 27 L HA 0.833 5.173 4.340 -0.000 0.000 0.282 27 L C 0.005 176.945 176.870 0.116 0.000 1.036 27 L CA -1.177 53.728 54.840 0.108 0.000 0.806 27 L CB 1.487 43.600 42.059 0.090 0.000 1.220 27 L HN 0.449 nan 8.230 nan 0.000 0.429 28 V N -0.761 119.221 119.914 0.113 0.000 2.914 28 V HA 0.684 4.804 4.120 -0.000 0.000 0.314 28 V C -1.569 174.655 176.094 0.217 0.000 1.084 28 V CA -0.786 61.575 62.300 0.102 0.000 0.963 28 V CB 2.105 33.858 31.823 -0.116 0.000 1.025 28 V HN 0.884 nan 8.190 nan 0.000 0.432 29 W N 3.122 124.443 121.300 0.035 0.000 3.256 29 W HA 0.783 5.443 4.660 -0.000 0.000 0.324 29 W C -1.328 175.238 176.519 0.078 0.000 1.196 29 W CA -0.243 57.143 57.345 0.068 0.000 1.206 29 W CB 2.000 31.496 29.460 0.061 0.000 1.385 29 W HN 0.976 nan 8.180 nan 0.000 0.522 30 N N 2.673 120.855 118.700 -0.864 0.000 2.277 30 N HA 0.304 5.044 4.740 -0.000 0.000 0.286 30 N C 0.714 175.397 175.510 -1.378 0.000 1.140 30 N CA -0.622 51.944 53.050 -0.807 0.000 0.799 30 N CB 1.898 40.193 38.487 -0.320 0.000 1.596 30 N HN 0.569 nan 8.380 nan 0.000 0.473 31 R N 0.192 120.139 120.500 -0.923 0.000 2.113 31 R HA -0.108 4.232 4.340 -0.000 0.000 0.244 31 R C -0.072 176.036 176.300 -0.320 0.000 1.142 31 R CA 2.009 57.797 56.100 -0.521 0.000 0.953 31 R CB -0.534 29.701 30.300 -0.109 0.000 0.860 31 R HN 0.737 nan 8.270 nan 0.000 0.438 32 T N -2.784 111.632 114.554 -0.231 0.000 2.749 32 T HA 0.154 4.504 4.350 -0.000 0.000 0.287 32 T C 0.565 175.216 174.700 -0.082 0.000 0.970 32 T CA -0.780 61.263 62.100 -0.095 0.000 0.980 32 T CB 1.233 70.074 68.868 -0.045 0.000 0.924 32 T HN 0.236 nan 8.240 nan 0.000 0.456 33 F N 2.864 122.719 119.950 -0.157 0.000 2.161 33 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 33 F C 2.355 178.120 175.800 -0.057 0.000 1.089 33 F CA 2.050 59.979 58.000 -0.119 0.000 1.282 33 F CB -0.058 38.905 39.000 -0.063 0.000 1.010 33 F HN 0.867 nan 8.300 nan 0.000 0.485 34 E N 0.682 120.856 120.200 -0.044 0.000 2.108 34 E HA -0.319 4.031 4.350 -0.000 0.000 0.203 34 E C 1.870 178.381 176.600 -0.149 0.000 1.022 34 E CA 2.230 58.570 56.400 -0.100 0.000 0.823 34 E CB -0.766 28.920 29.700 -0.022 0.000 0.744 34 E HN 0.406 nan 8.360 nan 0.000 0.456 35 K N 0.379 120.719 120.400 -0.100 0.000 2.097 35 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 35 K C 2.342 178.959 176.600 0.027 0.000 1.050 35 K CA 1.123 57.413 56.287 0.005 0.000 0.938 35 K CB -0.224 32.296 32.500 0.033 0.000 0.718 35 K HN 0.293 nan 8.250 nan 0.000 0.442 36 A N 1.440 124.152 122.820 -0.180 0.000 1.898 36 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 36 A C 2.097 179.533 177.584 -0.248 0.000 1.181 36 A CA 1.018 52.931 52.037 -0.208 0.000 0.620 36 A CB -0.471 18.357 19.000 -0.287 0.000 0.819 36 A HN 0.220 nan 8.150 nan 0.000 0.442 37 L N 0.027 120.931 121.223 -0.532 0.000 2.017 37 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 37 L C 2.435 179.233 176.870 -0.120 0.000 1.073 37 L CA 2.396 56.996 54.840 -0.400 0.000 0.745 37 L CB -0.661 41.100 42.059 -0.497 0.000 0.894 37 L HN 0.467 nan 8.230 nan 0.000 0.432 38 R N -1.570 118.901 120.500 -0.047 0.000 2.091 38 R HA -0.242 4.098 4.340 -0.000 0.000 0.238 38 R C 2.518 178.911 176.300 0.156 0.000 1.136 38 R CA 1.717 57.856 56.100 0.065 0.000 0.959 38 R CB -0.609 29.757 30.300 0.110 0.000 0.856 38 R HN 0.604 nan 8.270 nan 0.000 0.437 39 H N 0.467 119.612 119.070 0.125 0.000 2.321 39 H HA -0.174 4.382 4.556 -0.000 0.000 0.300 39 H C 2.009 177.357 175.328 0.033 0.000 1.087 39 H CA 2.217 58.271 56.048 0.010 0.000 1.319 39 H CB 0.044 29.673 29.762 -0.223 0.000 1.379 39 H HN 0.405 nan 8.280 nan 0.000 0.501 40 Q N 0.654 120.519 119.800 0.109 0.000 2.061 40 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 40 Q C 1.975 177.969 176.000 -0.010 0.000 0.984 40 Q CA 1.939 57.778 55.803 0.060 0.000 0.846 40 Q CB 0.042 28.801 28.738 0.035 0.000 0.902 40 Q HN 0.609 nan 8.270 nan 0.000 0.421 41 E N -0.027 120.152 120.200 -0.035 0.000 2.204 41 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 41 E C 1.788 178.303 176.600 -0.142 0.000 0.989 41 E CA 1.168 57.529 56.400 -0.066 0.000 0.824 41 E CB 0.042 29.710 29.700 -0.053 0.000 0.756 41 E HN 0.510 nan 8.360 nan 0.000 0.477 42 E N -0.094 119.967 120.200 -0.232 0.000 2.102 42 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 42 E C 1.196 177.379 176.600 -0.694 0.000 0.971 42 E CA 0.512 56.612 56.400 -0.500 0.000 0.821 42 E CB 0.154 29.450 29.700 -0.675 0.000 0.777 42 E HN 0.183 nan 8.360 nan 0.000 0.460 43 F N -0.910 118.857 119.950 -0.304 0.000 2.720 43 F HA 0.393 4.920 4.527 -0.000 0.000 0.301 43 F C 1.412 177.118 175.800 -0.157 0.000 1.103 43 F CA 0.318 58.146 58.000 -0.287 0.000 1.291 43 F CB 1.558 40.265 39.000 -0.489 0.000 1.086 43 F HN 0.229 nan 8.300 nan 0.000 0.592 44 G N 0.810 109.629 108.800 0.031 0.000 2.141 44 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.242 44 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.242 44 G C 0.374 175.320 174.900 0.078 0.000 0.982 44 G CA 0.215 45.339 45.100 0.040 0.000 0.662 44 G HN 0.455 nan 8.290 nan 0.000 0.527 45 S N -0.885 114.889 115.700 0.122 0.000 2.641 45 S HA 0.622 5.092 4.470 -0.000 0.000 0.261 45 S C 0.052 174.723 174.600 0.119 0.000 1.257 45 S CA 0.052 58.341 58.200 0.148 0.000 0.983 45 S CB 2.124 65.480 63.200 0.261 0.000 0.990 45 S HN 0.549 nan 8.310 nan 0.000 0.572 46 E N -0.135 120.132 120.200 0.113 0.000 2.185 46 E HA 0.523 4.873 4.350 -0.000 0.000 0.261 46 E C -0.857 175.813 176.600 0.116 0.000 0.879 46 E CA -0.892 55.569 56.400 0.103 0.000 0.756 46 E CB 1.438 31.194 29.700 0.094 0.000 1.152 46 E HN 0.849 nan 8.360 nan 0.000 0.416 47 A N 3.509 126.399 122.820 0.115 0.000 2.450 47 A HA 0.457 4.777 4.320 -0.000 0.000 0.255 47 A C -0.039 177.691 177.584 0.244 0.000 1.096 47 A CA -0.219 51.906 52.037 0.147 0.000 0.778 47 A CB 0.217 19.244 19.000 0.045 0.000 1.031 47 A HN 0.492 nan 8.150 nan 0.000 0.494 48 V N -0.023 120.059 119.914 0.279 0.000 3.159 48 V HA 0.784 4.904 4.120 -0.000 0.000 0.308 48 V C -3.135 173.164 176.094 0.343 0.000 1.190 48 V CA -2.524 59.928 62.300 0.254 0.000 1.037 48 V CB 1.479 33.397 31.823 0.157 0.000 1.060 48 V HN 0.636 nan 8.190 nan 0.000 0.437 49 P HA 0.296 nan 4.420 nan 0.000 0.272 49 P C 0.707 178.083 177.300 0.127 0.000 1.223 49 P CA -0.364 62.874 63.100 0.230 0.000 0.784 49 P CB 0.747 32.493 31.700 0.077 0.000 0.923 50 L N 2.548 123.752 121.223 -0.031 0.000 2.089 50 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 50 L C 2.058 178.752 176.870 -0.294 0.000 1.079 50 L CA 1.954 56.498 54.840 -0.493 0.000 0.758 50 L CB -1.087 40.523 42.059 -0.749 0.000 0.891 50 L HN 0.509 nan 8.230 nan 0.000 0.433 51 E N -0.636 119.414 120.200 -0.251 0.000 2.097 51 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 51 E C 2.200 178.611 176.600 -0.316 0.000 1.000 51 E CA 1.340 57.493 56.400 -0.412 0.000 0.804 51 E CB -0.091 29.244 29.700 -0.609 0.000 0.740 51 E HN 0.531 nan 8.360 nan 0.000 0.454 52 R N -0.066 120.323 120.500 -0.184 0.000 2.237 52 R HA -0.060 4.280 4.340 -0.000 0.000 0.219 52 R C 2.277 178.529 176.300 -0.080 0.000 1.080 52 R CA 0.643 56.678 56.100 -0.108 0.000 0.995 52 R CB -0.017 30.260 30.300 -0.037 0.000 0.875 52 R HN 0.140 nan 8.270 nan 0.000 0.462 53 V N 1.066 120.919 119.914 -0.102 0.000 2.568 53 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 53 V C 2.269 178.298 176.094 -0.108 0.000 1.072 53 V CA 1.849 64.088 62.300 -0.103 0.000 1.084 53 V CB -0.518 31.201 31.823 -0.174 0.000 0.676 53 V HN 0.367 nan 8.190 nan 0.000 0.469 54 A N -0.629 122.136 122.820 -0.092 0.000 2.216 54 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 54 A C 2.048 179.607 177.584 -0.043 0.000 1.160 54 A CA 1.131 53.138 52.037 -0.050 0.000 0.725 54 A CB -0.396 18.615 19.000 0.019 0.000 0.784 54 A HN 0.642 nan 8.150 nan 0.000 0.472 55 E N 0.027 120.201 120.200 -0.045 0.000 2.358 55 E HA 0.148 4.498 4.350 -0.000 0.000 0.195 55 E C 0.970 177.554 176.600 -0.026 0.000 1.010 55 E CA 0.208 56.592 56.400 -0.026 0.000 0.856 55 E CB -0.067 29.623 29.700 -0.016 0.000 0.795 55 E HN 0.647 nan 8.360 nan 0.000 0.504 56 A N 0.983 123.777 122.820 -0.043 0.000 2.332 56 A HA 0.231 4.551 4.320 -0.000 0.000 0.258 56 A C 1.060 178.596 177.584 -0.080 0.000 1.087 56 A CA -0.265 51.742 52.037 -0.051 0.000 0.802 56 A CB 0.804 19.769 19.000 -0.058 0.000 1.042 56 A HN 0.034 nan 8.150 nan 0.000 0.489 57 R N 0.216 120.658 120.500 -0.097 0.000 2.100 57 R HA 0.107 4.447 4.340 -0.000 0.000 0.220 57 R C -0.340 175.852 176.300 -0.181 0.000 1.091 57 R CA 1.519 57.553 56.100 -0.109 0.000 0.986 57 R CB -0.176 30.065 30.300 -0.099 0.000 0.888 57 R HN 0.450 nan 8.270 nan 0.000 0.444 58 V N 1.858 121.592 119.914 -0.301 0.000 2.483 58 V HA 0.396 4.516 4.120 -0.000 0.000 0.297 58 V C -0.464 175.425 176.094 -0.341 0.000 1.027 58 V CA -0.845 61.206 62.300 -0.416 0.000 0.855 58 V CB 1.896 33.253 31.823 -0.776 0.000 0.995 58 V HN 0.064 nan 8.190 nan 0.000 0.424 59 I N 4.874 125.177 120.570 -0.445 0.000 2.359 59 I HA 0.504 4.674 4.170 -0.000 0.000 0.294 59 I C -0.903 174.784 176.117 -0.717 0.000 0.987 59 I CA -0.208 60.778 61.300 -0.523 0.000 1.225 59 I CB 1.384 38.914 38.000 -0.784 0.000 1.366 59 I HN 0.411 nan 8.210 nan 0.000 0.466 60 F N 3.135 122.761 119.950 -0.541 0.000 2.469 60 F HA 0.507 5.034 4.527 -0.000 0.000 0.332 60 F C 0.401 175.726 175.800 -0.793 0.000 1.103 60 F CA -0.590 57.052 58.000 -0.596 0.000 0.979 60 F CB 2.235 40.883 39.000 -0.587 0.000 1.137 60 F HN 0.325 nan 8.300 nan 0.000 0.463 61 T N -0.803 113.534 114.554 -0.361 0.000 2.848 61 T HA 0.481 4.831 4.350 -0.000 0.000 0.285 61 T C -1.206 173.435 174.700 -0.097 0.000 0.995 61 T CA -0.807 61.173 62.100 -0.199 0.000 0.970 61 T CB 1.195 70.170 68.868 0.179 0.000 0.976 61 T HN 0.777 nan 8.240 nan 0.000 0.441 62 C N 5.700 124.969 119.300 -0.052 0.000 2.978 62 C HA 0.709 5.169 4.460 -0.000 0.000 0.274 62 C C -0.746 174.343 174.990 0.166 0.000 1.087 62 C CA -0.531 58.554 59.018 0.112 0.000 1.453 62 C CB -1.930 25.959 27.740 0.250 0.000 1.838 62 C HN 0.956 nan 8.230 nan 0.000 0.470 63 L N 4.979 126.301 121.223 0.166 0.000 2.279 63 L HA 0.579 4.919 4.340 -0.000 0.000 0.262 63 L C -1.474 175.477 176.870 0.134 0.000 1.019 63 L CA -1.978 52.962 54.840 0.167 0.000 0.823 63 L CB 1.504 43.678 42.059 0.191 0.000 1.358 63 L HN 0.171 nan 8.230 nan 0.000 0.432 64 P HA -0.096 nan 4.420 nan 0.000 0.214 64 P C 0.002 177.342 177.300 0.066 0.000 1.163 64 P CA 1.245 64.396 63.100 0.086 0.000 0.883 64 P CB 0.132 31.875 31.700 0.072 0.000 0.788 65 T N -7.704 106.884 114.554 0.056 0.000 2.787 65 T HA 0.291 4.641 4.350 -0.000 0.000 0.297 65 T C 0.878 175.584 174.700 0.011 0.000 1.221 65 T CA -0.503 61.605 62.100 0.014 0.000 1.006 65 T CB 0.736 69.594 68.868 -0.016 0.000 1.328 65 T HN -0.299 nan 8.240 nan 0.000 0.509 66 T N 0.330 114.850 114.554 -0.055 0.000 2.849 66 T HA -0.074 4.276 4.350 -0.000 0.000 0.270 66 T C 1.914 176.557 174.700 -0.095 0.000 1.066 66 T CA 1.525 63.584 62.100 -0.068 0.000 1.130 66 T CB -0.365 68.394 68.868 -0.181 0.000 0.864 66 T HN 0.636 nan 8.240 nan 0.000 0.481 67 R N 1.019 121.442 120.500 -0.127 0.000 2.083 67 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 67 R C 2.109 178.431 176.300 0.037 0.000 1.137 67 R CA 1.747 57.780 56.100 -0.111 0.000 0.951 67 R CB -0.074 30.180 30.300 -0.078 0.000 0.851 67 R HN 0.286 nan 8.270 nan 0.000 0.434 68 E N -0.279 119.966 120.200 0.075 0.000 2.150 68 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 68 E C 1.891 178.605 176.600 0.190 0.000 0.985 68 E CA 1.067 57.549 56.400 0.136 0.000 0.814 68 E CB 0.015 29.803 29.700 0.146 0.000 0.752 68 E HN 0.136 nan 8.360 nan 0.000 0.466 69 V N 0.146 120.185 119.914 0.208 0.000 2.427 69 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 69 V C 1.699 177.943 176.094 0.250 0.000 1.051 69 V CA 1.599 64.066 62.300 0.278 0.000 1.048 69 V CB -0.581 31.413 31.823 0.285 0.000 0.666 69 V HN 0.362 nan 8.190 nan 0.000 0.456 70 Y N 0.711 121.007 120.300 -0.007 0.000 2.200 70 Y HA -0.211 4.339 4.550 0.000 0.000 0.290 70 Y C 2.715 178.603 175.900 -0.019 0.000 1.137 70 Y CA 1.545 59.608 58.100 -0.062 0.000 1.163 70 Y CB 0.043 38.459 38.460 -0.073 0.000 0.988 70 Y HN 0.337 nan 8.280 nan 0.000 0.518 71 E N -0.589 119.724 120.200 0.188 0.000 2.051 71 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 71 E C 2.188 178.849 176.600 0.101 0.000 0.991 71 E CA 1.613 58.087 56.400 0.123 0.000 0.799 71 E CB -0.347 29.428 29.700 0.126 0.000 0.748 71 E HN 0.249 nan 8.360 nan 0.000 0.449 72 V N 1.484 121.478 119.914 0.133 0.000 2.427 72 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 72 V C 2.350 178.563 176.094 0.198 0.000 1.051 72 V CA 1.708 64.075 62.300 0.111 0.000 1.048 72 V CB -0.645 31.265 31.823 0.144 0.000 0.666 72 V HN 0.310 nan 8.190 nan 0.000 0.456 73 A N -0.187 122.750 122.820 0.194 0.000 1.902 73 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 73 A C 2.155 179.776 177.584 0.060 0.000 1.181 73 A CA 1.935 54.023 52.037 0.085 0.000 0.623 73 A CB -0.457 18.369 19.000 -0.289 0.000 0.818 73 A HN 0.631 nan 8.150 nan 0.000 0.443 74 E N -0.304 119.890 120.200 -0.010 0.000 2.106 74 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 74 E C 2.253 178.887 176.600 0.057 0.000 0.984 74 E CA 0.868 57.251 56.400 -0.029 0.000 0.806 74 E CB -0.263 29.405 29.700 -0.053 0.000 0.750 74 E HN 0.633 nan 8.360 nan 0.000 0.458 75 A N 0.980 123.845 122.820 0.075 0.000 1.929 75 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 75 A C 2.110 179.795 177.584 0.168 0.000 1.176 75 A CA 0.862 52.955 52.037 0.094 0.000 0.628 75 A CB -0.344 18.681 19.000 0.041 0.000 0.816 75 A HN 0.121 nan 8.150 nan 0.000 0.444 76 L N -2.393 118.939 121.223 0.182 0.000 2.341 76 L HA -0.040 4.300 4.340 -0.000 0.000 0.214 76 L C 2.316 179.315 176.870 0.215 0.000 1.115 76 L CA 0.497 55.487 54.840 0.249 0.000 0.820 76 L CB -0.487 41.698 42.059 0.211 0.000 0.944 76 L HN 0.494 nan 8.230 nan 0.000 0.452 77 Y N 2.244 122.561 120.300 0.028 0.000 2.096 77 Y HA -0.259 4.291 4.550 0.000 0.000 0.276 77 Y C -0.499 175.325 175.900 -0.126 0.000 1.209 77 Y CA 2.227 60.298 58.100 -0.048 0.000 1.137 77 Y CB -1.415 36.992 38.460 -0.088 0.000 0.956 77 Y HN 0.169 nan 8.280 nan 0.000 0.506 78 P HA -0.103 nan 4.420 nan 0.000 0.230 78 P C 0.228 177.148 177.300 -0.633 0.000 1.158 78 P CA 1.656 64.451 63.100 -0.508 0.000 0.769 78 P CB -0.148 31.155 31.700 -0.663 0.000 0.807 79 Y N -2.180 118.073 120.300 -0.078 0.000 2.430 79 Y HA 0.241 4.791 4.550 -0.000 0.000 0.248 79 Y C 1.093 176.940 175.900 -0.088 0.000 1.108 79 Y CA -0.627 57.429 58.100 -0.072 0.000 1.264 79 Y CB -0.548 37.884 38.460 -0.047 0.000 1.172 79 Y HN -0.231 nan 8.280 nan 0.000 0.520 80 L N 2.673 123.897 121.223 0.001 0.000 2.540 80 L HA 0.043 4.383 4.340 -0.000 0.000 0.276 80 L C 0.242 177.066 176.870 -0.076 0.000 1.212 80 L CA 0.622 55.445 54.840 -0.028 0.000 0.893 80 L CB 0.281 42.313 42.059 -0.045 0.000 1.138 80 L HN 0.128 nan 8.230 nan 0.000 0.491 81 R N 2.728 123.195 120.500 -0.054 0.000 2.540 81 R HA 0.341 4.681 4.340 -0.000 0.000 0.287 81 R C -0.493 175.754 176.300 -0.088 0.000 0.980 81 R CA -0.900 55.160 56.100 -0.067 0.000 0.966 81 R CB 1.330 31.603 30.300 -0.045 0.000 1.106 81 R HN 0.542 nan 8.270 nan 0.000 0.480 82 E N 0.366 120.511 120.200 -0.092 0.000 2.415 82 E HA 0.078 4.428 4.350 -0.000 0.000 0.262 82 E C 0.728 177.255 176.600 -0.123 0.000 1.038 82 E CA 0.766 57.103 56.400 -0.106 0.000 0.921 82 E CB 0.395 30.044 29.700 -0.086 0.000 0.950 82 E HN 0.883 nan 8.360 nan 0.000 0.438 83 G N 2.508 111.200 108.800 -0.179 0.000 2.157 83 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 83 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 83 G C 0.349 175.039 174.900 -0.351 0.000 0.979 83 G CA 0.314 45.276 45.100 -0.230 0.000 0.650 83 G HN 0.501 nan 8.290 nan 0.000 0.529 84 T N 0.189 114.548 114.554 -0.325 0.000 2.922 84 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 84 T C -0.432 173.985 174.700 -0.472 0.000 1.005 84 T CA 0.091 62.019 62.100 -0.285 0.000 1.061 84 T CB 1.122 69.909 68.868 -0.134 0.000 1.007 84 T HN 0.210 nan 8.240 nan 0.000 0.502 85 Y N 0.403 120.623 120.300 -0.133 0.000 2.468 85 Y HA 0.507 5.057 4.550 -0.000 0.000 0.342 85 Y C -0.445 175.375 175.900 -0.132 0.000 1.021 85 Y CA -1.012 57.005 58.100 -0.138 0.000 1.079 85 Y CB 1.483 39.794 38.460 -0.248 0.000 1.226 85 Y HN 0.568 nan 8.280 nan 0.000 0.460 86 W N 4.426 125.649 121.300 -0.128 0.000 2.499 86 W HA 0.624 5.284 4.660 -0.000 0.000 0.320 86 W C -2.032 174.270 176.519 -0.362 0.000 1.010 86 W CA -1.201 56.021 57.345 -0.205 0.000 1.267 86 W CB 1.446 30.880 29.460 -0.043 0.000 1.316 86 W HN 0.242 nan 8.180 nan 0.000 0.431 87 V N 6.156 125.902 119.914 -0.280 0.000 2.328 87 V HA 0.073 4.193 4.120 -0.000 0.000 0.278 87 V C -0.310 175.733 176.094 -0.084 0.000 1.021 87 V CA -0.253 61.862 62.300 -0.308 0.000 0.838 87 V CB 1.324 32.766 31.823 -0.634 0.000 0.999 87 V HN 0.376 nan 8.190 nan 0.000 0.447 88 D N 4.323 124.708 120.400 -0.025 0.000 2.443 88 D HA 0.503 5.143 4.640 -0.000 0.000 0.221 88 D C 0.711 177.110 176.300 0.165 0.000 1.097 88 D CA -0.253 53.848 54.000 0.168 0.000 0.865 88 D CB 1.807 42.777 40.800 0.283 0.000 1.034 88 D HN 0.562 nan 8.370 nan 0.000 0.511 89 A N 3.166 126.090 122.820 0.175 0.000 2.251 89 A HA 0.120 4.440 4.320 -0.000 0.000 0.209 89 A C 1.088 178.791 177.584 0.200 0.000 1.187 89 A CA 0.010 52.154 52.037 0.179 0.000 0.823 89 A CB -0.245 18.846 19.000 0.152 0.000 0.846 89 A HN 0.483 nan 8.150 nan 0.000 0.486 90 T N 1.199 115.900 114.554 0.244 0.000 2.932 90 T HA 0.161 4.511 4.350 -0.000 0.000 0.312 90 T C 0.542 175.379 174.700 0.229 0.000 1.071 90 T CA 0.359 62.586 62.100 0.212 0.000 1.128 90 T CB 0.707 69.694 68.868 0.198 0.000 0.984 90 T HN 0.189 nan 8.240 nan 0.000 0.549 91 S N 2.470 118.253 115.700 0.139 0.000 3.036 91 S HA 0.396 4.866 4.470 -0.000 0.000 0.301 91 S C 0.895 175.469 174.600 -0.044 0.000 1.205 91 S CA -0.859 57.413 58.200 0.119 0.000 0.999 91 S CB -0.087 63.176 63.200 0.105 0.000 1.337 91 S HN 0.838 nan 8.310 nan 0.000 0.515 92 G N 1.541 110.114 108.800 -0.380 0.000 2.557 92 G HA2 0.468 4.428 3.960 -0.000 0.000 0.302 92 G HA3 0.468 4.428 3.960 -0.000 0.000 0.302 92 G C -0.747 173.851 174.900 -0.504 0.000 1.311 92 G CA -0.836 43.885 45.100 -0.631 0.000 1.030 92 G HN 0.544 nan 8.290 nan 0.000 0.509 93 E N 0.580 120.584 120.200 -0.326 0.000 2.200 93 E HA 0.156 4.506 4.350 -0.000 0.000 0.283 93 E C -1.769 174.801 176.600 -0.050 0.000 1.015 93 E CA -1.539 54.776 56.400 -0.141 0.000 0.819 93 E CB 2.293 31.922 29.700 -0.119 0.000 1.081 93 E HN 0.097 nan 8.360 nan 0.000 0.397 94 P HA -0.235 nan 4.420 nan 0.000 0.214 94 P C 1.216 178.567 177.300 0.084 0.000 1.163 94 P CA 1.198 64.384 63.100 0.144 0.000 0.889 94 P CB 0.363 32.131 31.700 0.114 0.000 0.790 95 E N -0.538 119.681 120.200 0.033 0.000 2.031 95 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 95 E C 2.068 178.670 176.600 0.003 0.000 0.994 95 E CA 1.661 58.069 56.400 0.013 0.000 0.800 95 E CB -1.240 28.459 29.700 -0.003 0.000 0.752 95 E HN 0.042 nan 8.360 nan 0.000 0.447 96 A N -0.266 122.541 122.820 -0.022 0.000 1.978 96 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 96 A C 2.379 179.997 177.584 0.058 0.000 1.170 96 A CA 1.948 53.973 52.037 -0.019 0.000 0.636 96 A CB -0.573 18.315 19.000 -0.188 0.000 0.810 96 A HN 0.247 nan 8.150 nan 0.000 0.448 97 S N -0.666 115.043 115.700 0.016 0.000 2.406 97 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 97 S C 2.020 176.511 174.600 -0.181 0.000 1.020 97 S CA 1.022 59.186 58.200 -0.059 0.000 0.965 97 S CB -0.232 63.097 63.200 0.216 0.000 0.798 97 S HN 0.625 nan 8.310 nan 0.000 0.488 98 R N 0.942 121.415 120.500 -0.044 0.000 2.092 98 R HA 0.088 4.428 4.340 -0.000 0.000 0.231 98 R C 2.357 178.595 176.300 -0.103 0.000 1.119 98 R CA 0.778 56.847 56.100 -0.051 0.000 0.970 98 R CB -0.162 30.139 30.300 0.002 0.000 0.864 98 R HN 0.192 nan 8.270 nan 0.000 0.440 99 R N 0.799 121.253 120.500 -0.076 0.000 2.096 99 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 99 R C 2.241 178.418 176.300 -0.204 0.000 1.127 99 R CA 0.846 56.894 56.100 -0.087 0.000 0.968 99 R CB -0.808 29.490 30.300 -0.003 0.000 0.861 99 R HN 0.187 nan 8.270 nan 0.000 0.440 100 L N 0.911 121.959 121.223 -0.292 0.000 2.027 100 L HA -0.010 4.330 4.340 -0.000 0.000 0.206 100 L C 2.210 178.760 176.870 -0.533 0.000 1.074 100 L CA 2.001 56.513 54.840 -0.547 0.000 0.745 100 L CB -0.841 40.829 42.059 -0.649 0.000 0.898 100 L HN 0.139 nan 8.230 nan 0.000 0.433 101 A N -0.763 121.734 122.820 -0.538 0.000 1.940 101 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 101 A C 2.178 179.663 177.584 -0.165 0.000 1.176 101 A CA 1.962 53.809 52.037 -0.316 0.000 0.631 101 A CB -0.658 18.265 19.000 -0.129 0.000 0.814 101 A HN 0.625 nan 8.150 nan 0.000 0.446 102 E N -1.070 119.037 120.200 -0.156 0.000 2.072 102 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 102 E C 2.279 178.813 176.600 -0.109 0.000 0.985 102 E CA 1.277 57.615 56.400 -0.103 0.000 0.801 102 E CB -0.111 29.535 29.700 -0.091 0.000 0.750 102 E HN 0.520 nan 8.360 nan 0.000 0.452 103 R N 1.120 121.518 120.500 -0.169 0.000 2.081 103 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 103 R C 2.007 178.282 176.300 -0.042 0.000 1.131 103 R CA 1.331 57.336 56.100 -0.158 0.000 0.960 103 R CB -0.517 29.597 30.300 -0.309 0.000 0.856 103 R HN 0.160 nan 8.270 nan 0.000 0.436 104 L N -0.237 120.923 121.223 -0.105 0.000 2.141 104 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 104 L C 2.649 179.507 176.870 -0.020 0.000 1.094 104 L CA 1.354 56.170 54.840 -0.039 0.000 0.763 104 L CB -0.381 41.607 42.059 -0.118 0.000 0.908 104 L HN 0.207 nan 8.230 nan 0.000 0.437 105 R N 0.658 121.136 120.500 -0.036 0.000 2.152 105 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 105 R C 1.964 178.246 176.300 -0.030 0.000 1.117 105 R CA 1.146 57.226 56.100 -0.034 0.000 0.981 105 R CB -0.026 30.256 30.300 -0.031 0.000 0.870 105 R HN 0.428 nan 8.270 nan 0.000 0.451 106 E N -0.251 119.946 120.200 -0.004 0.000 2.338 106 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 106 E C 0.962 177.536 176.600 -0.044 0.000 1.007 106 E CA 0.642 57.045 56.400 0.006 0.000 0.849 106 E CB 0.220 29.968 29.700 0.080 0.000 0.774 106 E HN 0.108 nan 8.360 nan 0.000 0.506 107 K N -0.478 119.874 120.400 -0.080 0.000 2.373 107 K HA 0.120 4.440 4.320 -0.000 0.000 0.202 107 K C 0.736 177.266 176.600 -0.118 0.000 1.025 107 K CA 0.451 56.642 56.287 -0.160 0.000 1.115 107 K CB 1.347 33.687 32.500 -0.266 0.000 0.858 107 K HN 0.216 nan 8.250 nan 0.000 0.525 108 G N 1.451 110.196 108.800 -0.091 0.000 2.147 108 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 108 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 108 G C -0.011 174.810 174.900 -0.132 0.000 1.005 108 G CA 0.217 45.257 45.100 -0.102 0.000 0.713 108 G HN 0.104 nan 8.290 nan 0.000 0.515 109 V N 0.887 120.741 119.914 -0.100 0.000 2.394 109 V HA 0.598 4.718 4.120 -0.000 0.000 0.282 109 V C 0.620 176.673 176.094 -0.069 0.000 1.031 109 V CA -0.098 62.147 62.300 -0.091 0.000 0.881 109 V CB 1.797 33.630 31.823 0.015 0.000 0.982 109 V HN 0.284 nan 8.190 nan 0.000 0.451 110 T N 5.401 119.876 114.554 -0.132 0.000 2.738 110 T HA 0.343 4.693 4.350 -0.000 0.000 0.298 110 T C -0.644 174.129 174.700 0.121 0.000 0.962 110 T CA -0.014 62.074 62.100 -0.020 0.000 0.972 110 T CB 0.077 68.913 68.868 -0.053 0.000 0.928 110 T HN 0.541 nan 8.240 nan 0.000 0.474 111 Y N 4.570 124.872 120.300 0.005 0.000 2.308 111 Y HA 0.610 5.160 4.550 -0.000 0.000 0.329 111 Y C -0.933 174.983 175.900 0.027 0.000 1.111 111 Y CA -1.012 57.092 58.100 0.007 0.000 1.179 111 Y CB 0.545 38.927 38.460 -0.130 0.000 1.201 111 Y HN 0.499 nan 8.280 nan 0.000 0.483 112 L N 6.741 127.632 121.223 -0.554 0.000 2.439 112 L HA 0.301 4.641 4.340 -0.000 0.000 0.270 112 L C -1.309 175.179 176.870 -0.637 0.000 0.972 112 L CA -1.183 53.426 54.840 -0.386 0.000 0.836 112 L CB 1.882 43.819 42.059 -0.204 0.000 1.255 112 L HN 0.667 nan 8.230 nan 0.000 0.404 113 D N 2.759 122.899 120.400 -0.433 0.000 2.308 113 D HA 0.371 5.011 4.640 -0.000 0.000 0.251 113 D C 0.013 176.133 176.300 -0.299 0.000 1.127 113 D CA -0.428 53.292 54.000 -0.467 0.000 0.876 113 D CB 2.394 42.739 40.800 -0.757 0.000 1.176 113 D HN 0.528 nan 8.370 nan 0.000 0.446 114 A N 3.080 125.795 122.820 -0.175 0.000 3.410 114 A HA 0.432 4.752 4.320 -0.000 0.000 0.276 114 A C -2.671 174.958 177.584 0.074 0.000 0.995 114 A CA -1.174 50.849 52.037 -0.023 0.000 0.934 114 A CB 0.315 19.338 19.000 0.039 0.000 1.191 114 A HN 0.329 nan 8.150 nan 0.000 0.511 115 P HA 0.306 nan 4.420 nan 0.000 0.270 115 P C 0.145 177.511 177.300 0.111 0.000 1.227 115 P CA 0.065 63.246 63.100 0.135 0.000 0.788 115 P CB 0.969 32.771 31.700 0.169 0.000 0.926 116 V N -2.043 117.930 119.914 0.098 0.000 3.074 116 V HA 0.909 5.029 4.120 -0.000 0.000 0.314 116 V C -0.672 175.445 176.094 0.037 0.000 1.117 116 V CA -0.953 61.398 62.300 0.083 0.000 1.014 116 V CB 1.970 33.847 31.823 0.090 0.000 1.057 116 V HN 0.640 nan 8.190 nan 0.000 0.438 117 S N 0.033 115.749 115.700 0.027 0.000 2.541 117 S HA 0.937 5.407 4.470 -0.000 0.000 0.280 117 S C 0.340 174.939 174.600 -0.003 0.000 1.112 117 S CA 0.083 58.275 58.200 -0.013 0.000 0.925 117 S CB 1.432 64.623 63.200 -0.016 0.000 1.067 117 S HN 2.692 nan 8.310 nan 0.000 0.479 118 G N 0.454 109.238 108.800 -0.025 0.000 2.672 118 G HA2 0.427 4.387 3.960 -0.000 0.000 0.197 118 G HA3 0.427 4.387 3.960 -0.000 0.000 0.197 118 G C 1.068 175.964 174.900 -0.008 0.000 0.995 118 G CA 0.425 45.521 45.100 -0.006 0.000 0.754 118 G HN 2.327 nan 8.290 nan 0.000 0.505 119 G N -0.522 108.263 108.800 -0.025 0.000 2.697 119 G HA2 0.080 4.040 3.960 -0.000 0.000 0.240 119 G HA3 0.080 4.040 3.960 -0.000 0.000 0.240 119 G C 1.309 176.222 174.900 0.022 0.000 1.346 119 G CA 1.679 46.772 45.100 -0.011 0.000 0.887 119 G HN 1.822 nan 8.290 nan 0.000 0.569 120 T N -2.231 112.346 114.554 0.038 0.000 2.821 120 T HA -0.072 4.277 4.350 -0.000 0.000 0.267 120 T C 2.768 177.501 174.700 0.055 0.000 1.046 120 T CA 2.810 64.941 62.100 0.051 0.000 1.139 120 T CB -0.729 68.172 68.868 0.055 0.000 0.871 120 T HN 1.995 nan 8.240 nan 0.000 0.454 121 S N 1.785 117.514 115.700 0.048 0.000 2.368 121 S HA 0.045 4.515 4.470 -0.000 0.000 0.225 121 S C 2.431 177.063 174.600 0.053 0.000 1.030 121 S CA 1.043 59.273 58.200 0.049 0.000 0.999 121 S CB -1.458 61.765 63.200 0.039 0.000 0.844 121 S HN 0.669 nan 8.310 nan 0.000 0.459 122 G N 1.277 110.102 108.800 0.042 0.000 2.408 122 G HA2 0.163 4.123 3.960 -0.000 0.000 0.217 122 G HA3 0.163 4.123 3.960 -0.000 0.000 0.217 122 G C 1.650 176.584 174.900 0.057 0.000 1.150 122 G CA 0.716 45.840 45.100 0.040 0.000 0.776 122 G HN 0.774 nan 8.290 nan 0.000 0.542 123 A N 0.743 123.603 122.820 0.067 0.000 1.898 123 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 123 A C 2.235 179.939 177.584 0.200 0.000 1.181 123 A CA 1.791 53.884 52.037 0.093 0.000 0.620 123 A CB -0.286 18.744 19.000 0.051 0.000 0.819 123 A HN 0.255 nan 8.150 nan 0.000 0.442 124 E N -0.021 120.278 120.200 0.165 0.000 2.077 124 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 124 E C 2.206 178.981 176.600 0.291 0.000 0.989 124 E CA 1.335 57.856 56.400 0.202 0.000 0.800 124 E CB -0.494 29.278 29.700 0.121 0.000 0.746 124 E HN 0.572 nan 8.360 nan 0.000 0.452 125 A N -0.069 122.855 122.820 0.173 0.000 2.119 125 A HA 0.202 4.522 4.320 -0.000 0.000 0.216 125 A C 1.651 179.230 177.584 -0.009 0.000 1.152 125 A CA 1.171 53.275 52.037 0.112 0.000 0.708 125 A CB -0.223 18.809 19.000 0.053 0.000 0.805 125 A HN 0.285 nan 8.150 nan 0.000 0.460 126 G N -0.593 108.120 108.800 -0.145 0.000 2.212 126 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.255 126 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.255 126 G C 0.511 175.286 174.900 -0.209 0.000 1.062 126 G CA 1.125 45.890 45.100 -0.558 0.000 0.815 126 G HN 1.393 nan 8.290 nan 0.000 0.497 127 T N -1.947 112.565 114.554 -0.069 0.000 3.200 127 T HA 0.575 4.925 4.350 -0.000 0.000 0.284 127 T C 1.019 175.729 174.700 0.016 0.000 1.009 127 T CA -0.348 61.736 62.100 -0.026 0.000 0.907 127 T CB 0.324 69.184 68.868 -0.013 0.000 1.120 127 T HN 0.466 nan 8.240 nan 0.000 0.534 128 L N 2.199 123.455 121.223 0.054 0.000 2.506 128 L HA 0.206 4.546 4.340 -0.000 0.000 0.281 128 L C 0.531 177.453 176.870 0.087 0.000 1.228 128 L CA 0.192 55.086 54.840 0.089 0.000 0.850 128 L CB 0.181 42.336 42.059 0.160 0.000 1.110 128 L HN 0.190 nan 8.230 nan 0.000 0.496 129 T N 2.445 117.041 114.554 0.070 0.000 2.799 129 T HA 0.482 4.832 4.350 -0.000 0.000 0.286 129 T C 0.124 174.876 174.700 0.087 0.000 0.973 129 T CA -0.447 61.690 62.100 0.061 0.000 1.035 129 T CB 1.571 70.462 68.868 0.038 0.000 0.932 129 T HN 0.240 nan 8.240 nan 0.000 0.469 133 G N 0.619 109.436 108.800 0.028 0.000 2.530 133 G HA2 0.834 4.794 3.960 -0.000 0.000 0.316 133 G HA3 0.834 4.794 3.960 -0.000 0.000 0.316 133 G C -0.387 174.552 174.900 0.066 0.000 1.298 133 G CA -0.052 45.100 45.100 0.087 0.000 0.948 133 G HN 1.021 nan 8.290 nan 0.000 0.486 134 G N 1.722 110.616 108.800 0.157 0.000 2.359 134 G HA2 0.405 4.365 3.960 -0.000 0.000 0.293 134 G HA3 0.405 4.365 3.960 -0.000 0.000 0.293 134 G C -3.447 171.530 174.900 0.129 0.000 1.300 134 G CA -0.835 44.323 45.100 0.096 0.000 0.888 134 G HN 0.605 nan 8.290 nan 0.000 0.541 135 P HA 0.243 nan 4.420 nan 0.000 0.268 135 P C 0.756 178.067 177.300 0.018 0.000 1.204 135 P CA 0.017 63.162 63.100 0.075 0.000 0.768 135 P CB 1.257 32.995 31.700 0.063 0.000 0.842 136 E N 2.517 122.778 120.200 0.101 0.000 2.097 136 E HA -0.303 4.047 4.350 -0.000 0.000 0.196 136 E C 1.527 178.117 176.600 -0.017 0.000 1.000 136 E CA 1.430 57.872 56.400 0.070 0.000 0.804 136 E CB 0.026 29.807 29.700 0.135 0.000 0.740 136 E HN 0.543 nan 8.360 nan 0.000 0.454 137 E N -0.487 119.719 120.200 0.010 0.000 2.106 137 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 137 E C 1.875 178.462 176.600 -0.022 0.000 0.984 137 E CA 0.935 57.338 56.400 0.005 0.000 0.806 137 E CB -0.123 29.598 29.700 0.034 0.000 0.750 137 E HN 0.358 nan 8.360 nan 0.000 0.458 138 A N 0.298 123.113 122.820 -0.009 0.000 1.930 138 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 138 A C 2.350 179.826 177.584 -0.179 0.000 1.175 138 A CA 1.096 53.115 52.037 -0.031 0.000 0.627 138 A CB -0.474 18.587 19.000 0.102 0.000 0.815 138 A HN 0.212 nan 8.150 nan 0.000 0.443 139 V N 0.247 120.041 119.914 -0.201 0.000 2.295 139 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 139 V C 2.559 178.546 176.094 -0.178 0.000 1.049 139 V CA 2.332 64.475 62.300 -0.262 0.000 1.024 139 V CB -0.681 30.849 31.823 -0.488 0.000 0.648 139 V HN 0.816 nan 8.190 nan 0.000 0.447 140 E N -0.102 120.018 120.200 -0.133 0.000 2.153 140 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 140 E C 2.447 178.988 176.600 -0.098 0.000 0.988 140 E CA 0.979 57.327 56.400 -0.087 0.000 0.811 140 E CB -0.063 29.606 29.700 -0.052 0.000 0.746 140 E HN 0.273 nan 8.360 nan 0.000 0.466 141 R N 0.596 121.007 120.500 -0.148 0.000 2.075 141 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 141 R C 2.410 178.622 176.300 -0.147 0.000 1.126 141 R CA 1.500 57.485 56.100 -0.191 0.000 0.963 141 R CB -0.480 29.590 30.300 -0.384 0.000 0.858 141 R HN 0.347 nan 8.270 nan 0.000 0.435 142 V N -2.284 117.511 119.914 -0.199 0.000 3.235 142 V HA 0.102 4.222 4.120 -0.000 0.000 0.259 142 V C 2.143 178.285 176.094 0.079 0.000 1.133 142 V CA 0.464 62.742 62.300 -0.038 0.000 1.128 142 V CB -0.383 31.312 31.823 -0.212 0.000 0.757 142 V HN 0.060 nan 8.190 nan 0.000 0.469 143 R N 1.685 122.176 120.500 -0.014 0.000 2.113 143 R HA -0.103 4.237 4.340 -0.000 0.000 0.244 143 R C 0.093 176.386 176.300 -0.012 0.000 1.142 143 R CA 2.459 58.549 56.100 -0.017 0.000 0.953 143 R CB -1.818 28.457 30.300 -0.042 0.000 0.860 143 R HN 0.576 nan 8.270 nan 0.000 0.438 144 P HA -0.134 nan 4.420 nan 0.000 0.230 144 P C 0.546 177.776 177.300 -0.117 0.000 1.158 144 P CA 1.242 64.259 63.100 -0.138 0.000 0.769 144 P CB -0.005 31.544 31.700 -0.253 0.000 0.807 145 F N -0.412 119.562 119.950 0.040 0.000 2.754 145 F HA 0.178 4.705 4.527 -0.000 0.000 0.297 145 F C 1.619 177.510 175.800 0.151 0.000 1.122 145 F CA 0.190 58.252 58.000 0.103 0.000 1.400 145 F CB -0.386 38.611 39.000 -0.004 0.000 1.117 145 F HN -0.270 nan 8.300 nan 0.000 0.587 146 L N 0.706 122.003 121.223 0.124 0.000 2.416 146 L HA 0.190 4.530 4.340 -0.000 0.000 0.243 146 L C 1.666 178.294 176.870 -0.403 0.000 1.373 146 L CA -0.332 54.348 54.840 -0.268 0.000 1.227 146 L CB -0.579 41.355 42.059 -0.207 0.000 1.428 146 L HN 0.103 nan 8.230 nan 0.000 0.425 147 A N 0.898 123.559 122.820 -0.265 0.000 2.070 147 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 147 A C 1.733 179.183 177.584 -0.224 0.000 1.159 147 A CA 1.304 53.241 52.037 -0.166 0.000 0.656 147 A CB -0.525 18.454 19.000 -0.036 0.000 0.800 147 A HN 0.768 nan 8.150 nan 0.000 0.453 148 Y N -2.574 117.684 120.300 -0.070 0.000 2.466 148 Y HA 0.685 5.235 4.550 -0.000 0.000 0.272 148 Y C 0.679 176.482 175.900 -0.162 0.000 1.169 148 Y CA -0.933 57.038 58.100 -0.215 0.000 1.285 148 Y CB -0.952 37.480 38.460 -0.047 0.000 1.078 148 Y HN 0.260 nan 8.280 nan 0.000 0.523 149 A N 0.443 123.176 122.820 -0.144 0.000 2.322 149 A HA 0.751 5.071 4.320 -0.000 0.000 0.327 149 A C 0.481 178.030 177.584 -0.059 0.000 1.134 149 A CA -0.593 51.429 52.037 -0.025 0.000 0.831 149 A CB 1.909 20.895 19.000 -0.024 0.000 1.288 149 A HN 0.175 nan 8.150 nan 0.000 0.472 150 K N 0.561 120.950 120.400 -0.019 0.000 2.446 150 K HA 0.239 4.559 4.320 -0.000 0.000 0.238 150 K C 0.467 177.062 176.600 -0.009 0.000 1.193 150 K CA 0.699 56.972 56.287 -0.024 0.000 0.782 150 K CB -0.136 32.355 32.500 -0.016 0.000 1.506 150 K HN 0.517 nan 8.250 nan 0.000 0.417 151 K N 1.638 122.042 120.400 0.007 0.000 2.312 151 K HA 0.285 4.605 4.320 -0.000 0.000 0.287 151 K C -1.346 175.268 176.600 0.024 0.000 1.062 151 K CA -0.370 55.924 56.287 0.013 0.000 0.934 151 K CB 0.866 33.376 32.500 0.017 0.000 1.027 151 K HN 0.057 nan 8.250 nan 0.000 0.478 152 V N 5.416 125.342 119.914 0.020 0.000 2.407 152 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 152 V C -0.729 175.388 176.094 0.038 0.000 1.018 152 V CA -0.906 61.411 62.300 0.029 0.000 0.842 152 V CB 1.669 33.499 31.823 0.012 0.000 0.996 152 V HN 0.513 nan 8.190 nan 0.000 0.426 153 V N 4.031 123.977 119.914 0.053 0.000 2.487 153 V HA 0.371 4.491 4.120 -0.000 0.000 0.298 153 V C -0.119 176.045 176.094 0.116 0.000 1.028 153 V CA -0.700 61.642 62.300 0.069 0.000 0.860 153 V CB 1.626 33.479 31.823 0.050 0.000 0.991 153 V HN 0.934 nan 8.190 nan 0.000 0.427 154 H N 4.048 123.119 119.070 0.002 0.000 2.934 154 H HA 0.305 4.861 4.556 -0.000 0.000 0.273 154 H C 0.798 176.127 175.328 0.002 0.000 1.121 154 H CA -0.402 55.645 56.048 -0.001 0.000 1.451 154 H CB 1.658 31.419 29.762 -0.002 0.000 1.469 154 H HN 0.644 nan 8.280 nan 0.000 0.476 155 V N 1.953 121.919 119.914 0.088 0.000 3.590 155 V HA 0.475 4.595 4.120 -0.000 0.000 0.265 155 V C 0.924 176.956 176.094 -0.104 0.000 1.239 155 V CA 0.765 63.048 62.300 -0.027 0.000 1.117 155 V CB 0.132 31.966 31.823 0.020 0.000 0.818 155 V HN 0.887 nan 8.190 nan 0.000 0.451 156 G N -0.406 108.312 108.800 -0.135 0.000 2.344 156 G HA2 0.354 4.314 3.960 -0.000 0.000 0.282 156 G HA3 0.354 4.314 3.960 -0.000 0.000 0.282 156 G C -3.490 171.437 174.900 0.045 0.000 1.281 156 G CA -0.336 44.694 45.100 -0.118 0.000 0.877 156 G HN 0.155 nan 8.290 nan 0.000 0.494 157 P HA 0.394 nan 4.420 nan 0.000 0.274 157 P C 0.383 177.743 177.300 0.100 0.000 1.260 157 P CA -0.506 62.651 63.100 0.095 0.000 0.793 157 P CB 0.479 32.214 31.700 0.058 0.000 1.048 158 V N 0.870 120.849 119.914 0.108 0.000 2.681 158 V HA 0.145 4.265 4.120 -0.000 0.000 0.306 158 V C 1.732 177.897 176.094 0.119 0.000 1.077 158 V CA 2.340 64.718 62.300 0.130 0.000 1.224 158 V CB -0.821 31.098 31.823 0.160 0.000 0.879 158 V HN 1.060 nan 8.190 nan 0.000 0.494 159 G N 3.751 112.628 108.800 0.128 0.000 2.254 159 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.225 159 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.225 159 G C 0.992 175.954 174.900 0.102 0.000 1.003 159 G CA 0.467 45.656 45.100 0.148 0.000 0.622 159 G HN 1.350 nan 8.290 nan 0.000 0.507 160 A N 0.698 123.557 122.820 0.065 0.000 1.933 160 A HA 0.360 4.680 4.320 -0.000 0.000 0.218 160 A C 2.747 180.355 177.584 0.041 0.000 1.175 160 A CA 2.380 54.447 52.037 0.051 0.000 0.628 160 A CB -0.992 18.031 19.000 0.038 0.000 0.814 160 A HN 1.642 nan 8.150 nan 0.000 0.444 161 G N -1.126 107.673 108.800 -0.002 0.000 2.433 161 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 161 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 161 G C 1.487 176.400 174.900 0.022 0.000 1.186 161 G CA 1.080 46.163 45.100 -0.028 0.000 0.779 161 G HN 0.616 nan 8.290 nan 0.000 0.543 162 H N 0.987 120.108 119.070 0.084 0.000 2.352 162 H HA -0.005 4.551 4.556 -0.000 0.000 0.299 162 H C 2.919 178.281 175.328 0.056 0.000 1.097 162 H CA 1.220 57.314 56.048 0.077 0.000 1.311 162 H CB -0.675 29.141 29.762 0.091 0.000 1.377 162 H HN 0.380 nan 8.280 nan 0.000 0.504 163 A N 0.589 123.514 122.820 0.174 0.000 1.902 163 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 163 A C 2.855 180.485 177.584 0.076 0.000 1.181 163 A CA 1.662 53.761 52.037 0.104 0.000 0.623 163 A CB -0.823 18.224 19.000 0.078 0.000 0.818 163 A HN 0.232 nan 8.150 nan 0.000 0.443 164 V N 0.243 120.197 119.914 0.067 0.000 2.427 164 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 164 V C 2.560 178.684 176.094 0.050 0.000 1.051 164 V CA 2.379 64.708 62.300 0.049 0.000 1.048 164 V CB -0.600 31.247 31.823 0.040 0.000 0.666 164 V HN 0.651 nan 8.190 nan 0.000 0.456 165 K N 1.396 121.838 120.400 0.070 0.000 2.026 165 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 165 K C 2.058 178.688 176.600 0.049 0.000 1.048 165 K CA 1.950 58.275 56.287 0.063 0.000 0.929 165 K CB -0.761 31.802 32.500 0.104 0.000 0.713 165 K HN 0.361 nan 8.250 nan 0.000 0.439 166 A N 0.779 123.638 122.820 0.064 0.000 1.898 166 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 166 A C 2.106 179.708 177.584 0.031 0.000 1.181 166 A CA 1.550 53.615 52.037 0.047 0.000 0.620 166 A CB -0.570 18.459 19.000 0.049 0.000 0.819 166 A HN 0.314 nan 8.150 nan 0.000 0.442 167 I N 0.619 121.209 120.570 0.033 0.000 2.226 167 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 167 I C 2.216 178.345 176.117 0.020 0.000 1.100 167 I CA 1.851 63.166 61.300 0.026 0.000 1.374 167 I CB -1.743 36.273 38.000 0.028 0.000 1.057 167 I HN 0.528 nan 8.210 nan 0.000 0.413 168 N N 1.675 120.386 118.700 0.019 0.000 2.069 168 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 168 N C 1.505 177.016 175.510 0.001 0.000 1.031 168 N CA 1.849 54.906 53.050 0.010 0.000 0.852 168 N CB -0.105 38.384 38.487 0.003 0.000 1.018 168 N HN 0.190 nan 8.380 nan 0.000 0.423 169 N N -0.155 118.541 118.700 -0.007 0.000 2.309 169 N HA -0.015 4.725 4.740 -0.000 0.000 0.182 169 N C 1.357 176.861 175.510 -0.010 0.000 1.018 169 N CA 1.042 54.083 53.050 -0.015 0.000 0.876 169 N CB -0.496 37.988 38.487 -0.005 0.000 0.972 169 N HN 0.440 nan 8.380 nan 0.000 0.434 170 A N 0.652 123.469 122.820 -0.004 0.000 1.930 170 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 170 A C 2.220 179.811 177.584 0.012 0.000 1.175 170 A CA 0.756 52.787 52.037 -0.010 0.000 0.627 170 A CB -0.550 18.452 19.000 0.004 0.000 0.815 170 A HN 0.203 nan 8.150 nan 0.000 0.443 171 L N -0.917 120.321 121.223 0.025 0.000 2.093 171 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 171 L C 2.554 179.461 176.870 0.061 0.000 1.085 171 L CA 1.081 55.947 54.840 0.045 0.000 0.755 171 L CB -0.576 41.506 42.059 0.038 0.000 0.904 171 L HN 0.486 nan 8.230 nan 0.000 0.435 172 L N 0.514 121.766 121.223 0.049 0.000 2.012 172 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 172 L C 2.637 179.574 176.870 0.112 0.000 1.073 172 L CA 2.084 56.970 54.840 0.077 0.000 0.748 172 L CB -0.785 41.312 42.059 0.063 0.000 0.891 172 L HN 0.130 nan 8.230 nan 0.000 0.431 173 A N -0.883 121.961 122.820 0.039 0.000 1.865 173 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 173 A C 2.266 180.017 177.584 0.278 0.000 1.191 173 A CA 2.276 54.299 52.037 -0.023 0.000 0.623 173 A CB -1.243 17.515 19.000 -0.403 0.000 0.826 173 A HN 0.328 nan 8.150 nan 0.000 0.444 174 V N 1.036 121.069 119.914 0.200 0.000 2.295 174 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 174 V C 2.329 178.578 176.094 0.258 0.000 1.049 174 V CA 2.248 64.694 62.300 0.243 0.000 1.024 174 V CB -1.127 30.783 31.823 0.146 0.000 0.648 174 V HN 0.567 nan 8.190 nan 0.000 0.447 175 N N 0.196 119.008 118.700 0.187 0.000 2.104 175 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 175 N C 1.623 177.242 175.510 0.182 0.000 1.024 175 N CA 1.457 54.601 53.050 0.157 0.000 0.853 175 N CB -0.647 37.908 38.487 0.113 0.000 1.008 175 N HN 0.407 nan 8.380 nan 0.000 0.424 176 L N 0.186 121.547 121.223 0.231 0.000 2.027 176 L HA -0.057 4.283 4.340 -0.000 0.000 0.206 176 L C 2.154 179.176 176.870 0.253 0.000 1.074 176 L CA 1.516 56.496 54.840 0.232 0.000 0.745 176 L CB -0.666 41.567 42.059 0.290 0.000 0.898 176 L HN 0.331 nan 8.230 nan 0.000 0.433 177 W N 0.343 121.766 121.300 0.205 0.000 2.381 177 W HA -0.172 4.488 4.660 -0.000 0.000 0.301 177 W C 2.245 178.811 176.519 0.079 0.000 1.205 177 W CA 2.058 59.469 57.345 0.110 0.000 1.285 177 W CB -0.340 29.182 29.460 0.104 0.000 1.133 177 W HN 0.364 nan 8.180 nan 0.000 0.521 178 A N 1.032 124.048 122.820 0.327 0.000 1.902 178 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 178 A C 2.195 179.820 177.584 0.068 0.000 1.181 178 A CA 2.795 54.954 52.037 0.203 0.000 0.623 178 A CB -1.350 17.764 19.000 0.191 0.000 0.818 178 A HN 0.284 nan 8.150 nan 0.000 0.443 179 A N -0.469 122.388 122.820 0.061 0.000 1.940 179 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 179 A C 2.410 179.967 177.584 -0.045 0.000 1.176 179 A CA 2.055 54.102 52.037 0.017 0.000 0.631 179 A CB -1.412 17.606 19.000 0.030 0.000 0.814 179 A HN 0.748 nan 8.150 nan 0.000 0.446 180 G N -0.450 108.280 108.800 -0.115 0.000 2.421 180 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 180 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 180 G C 1.419 176.188 174.900 -0.218 0.000 1.171 180 G CA 0.984 45.953 45.100 -0.219 0.000 0.775 180 G HN 0.661 nan 8.290 nan 0.000 0.543 181 E N 0.159 120.217 120.200 -0.237 0.000 2.085 181 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 181 E C 2.768 179.341 176.600 -0.046 0.000 0.994 181 E CA 0.726 57.053 56.400 -0.122 0.000 0.801 181 E CB -0.347 29.341 29.700 -0.021 0.000 0.743 181 E HN 0.397 nan 8.360 nan 0.000 0.453 182 G N 1.343 110.126 108.800 -0.027 0.000 2.414 182 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.215 182 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.215 182 G C 1.604 176.494 174.900 -0.016 0.000 1.188 182 G CA 0.452 45.548 45.100 -0.007 0.000 0.783 182 G HN 0.070 nan 8.290 nan 0.000 0.537 183 L N 0.168 121.373 121.223 -0.030 0.000 2.083 183 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 183 L C 2.732 179.583 176.870 -0.031 0.000 1.083 183 L CA 0.265 55.087 54.840 -0.030 0.000 0.752 183 L CB -0.406 41.631 42.059 -0.038 0.000 0.899 183 L HN 0.149 nan 8.230 nan 0.000 0.433 184 L N 0.323 121.519 121.223 -0.045 0.000 2.042 184 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 184 L C 2.689 179.551 176.870 -0.014 0.000 1.076 184 L CA 2.332 57.151 54.840 -0.035 0.000 0.749 184 L CB -0.963 41.066 42.059 -0.049 0.000 0.893 184 L HN 0.257 nan 8.230 nan 0.000 0.432 185 A N -0.175 122.640 122.820 -0.009 0.000 1.902 185 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 185 A C 2.294 179.878 177.584 0.000 0.000 1.181 185 A CA 1.538 53.575 52.037 0.001 0.000 0.623 185 A CB -0.612 18.392 19.000 0.006 0.000 0.818 185 A HN 0.500 nan 8.150 nan 0.000 0.443 186 L N -0.577 120.645 121.223 -0.003 0.000 2.017 186 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 186 L C 2.546 179.413 176.870 -0.004 0.000 1.073 186 L CA 1.130 55.968 54.840 -0.002 0.000 0.745 186 L CB -0.632 41.425 42.059 -0.004 0.000 0.894 186 L HN 0.244 nan 8.230 nan 0.000 0.432 187 V N -0.313 119.596 119.914 -0.007 0.000 2.343 187 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 187 V C 2.595 178.688 176.094 -0.002 0.000 1.051 187 V CA 1.512 63.808 62.300 -0.006 0.000 1.036 187 V CB -0.547 31.270 31.823 -0.010 0.000 0.654 187 V HN 0.376 nan 8.190 nan 0.000 0.451 188 K N 0.681 121.081 120.400 -0.000 0.000 2.152 188 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 188 K C 2.021 178.623 176.600 0.004 0.000 1.048 188 K CA 1.766 58.055 56.287 0.004 0.000 0.933 188 K CB -0.434 32.071 32.500 0.007 0.000 0.721 188 K HN 0.829 nan 8.250 nan 0.000 0.447 189 Q N -1.021 118.781 119.800 0.003 0.000 2.280 189 Q HA 0.155 4.495 4.340 -0.000 0.000 0.202 189 Q C 0.693 176.694 176.000 0.002 0.000 0.903 189 Q CA 0.690 56.495 55.803 0.003 0.000 0.948 189 Q CB 0.453 29.193 28.738 0.003 0.000 1.058 189 Q HN 0.234 nan 8.270 nan 0.000 0.493 190 G N -0.033 108.768 108.800 0.001 0.000 2.213 190 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.226 190 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.226 190 G C 0.092 174.992 174.900 -0.001 0.000 0.992 190 G CA -0.069 45.031 45.100 -0.000 0.000 0.632 190 G HN 0.246 nan 8.290 nan 0.000 0.511 191 V N 1.900 121.813 119.914 -0.002 0.000 2.637 191 V HA 0.507 4.627 4.120 -0.000 0.000 0.296 191 V C 1.359 177.450 176.094 -0.005 0.000 1.046 191 V CA 0.611 62.909 62.300 -0.003 0.000 1.066 191 V CB 1.561 33.383 31.823 -0.002 0.000 0.968 191 V HN 0.680 nan 8.190 nan 0.000 0.483 192 S N 3.914 119.610 115.700 -0.006 0.000 2.533 192 S HA 0.298 4.768 4.470 -0.000 0.000 0.282 192 S C 1.325 175.918 174.600 -0.010 0.000 1.304 192 S CA -0.075 58.121 58.200 -0.008 0.000 1.063 192 S CB 1.090 64.285 63.200 -0.007 0.000 0.881 192 S HN 0.987 nan 8.310 nan 0.000 0.493 193 A N 4.285 127.097 122.820 -0.014 0.000 1.933 193 A HA -0.088 4.231 4.320 -0.000 0.000 0.218 193 A C 2.041 179.613 177.584 -0.019 0.000 1.175 193 A CA 1.756 53.782 52.037 -0.018 0.000 0.628 193 A CB -0.861 18.125 19.000 -0.024 0.000 0.814 193 A HN 0.994 nan 8.150 nan 0.000 0.444 194 E N -0.056 120.133 120.200 -0.019 0.000 2.051 194 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 194 E C 1.964 178.556 176.600 -0.014 0.000 0.991 194 E CA 1.507 57.896 56.400 -0.018 0.000 0.799 194 E CB -0.113 29.576 29.700 -0.018 0.000 0.748 194 E HN 0.613 nan 8.360 nan 0.000 0.449 195 K N -0.099 120.295 120.400 -0.011 0.000 2.097 195 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 195 K C 2.143 178.739 176.600 -0.006 0.000 1.050 195 K CA 0.815 57.098 56.287 -0.007 0.000 0.938 195 K CB -0.066 32.431 32.500 -0.006 0.000 0.718 195 K HN 0.130 nan 8.250 nan 0.000 0.442 196 A N 1.451 124.266 122.820 -0.007 0.000 1.902 196 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 196 A C 2.085 179.666 177.584 -0.006 0.000 1.181 196 A CA 1.295 53.329 52.037 -0.006 0.000 0.623 196 A CB -0.607 18.388 19.000 -0.007 0.000 0.818 196 A HN 0.164 nan 8.150 nan 0.000 0.443 197 L N -0.954 120.264 121.223 -0.009 0.000 2.141 197 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 197 L C 2.610 179.476 176.870 -0.006 0.000 1.094 197 L CA 1.515 56.349 54.840 -0.009 0.000 0.763 197 L CB -0.363 41.687 42.059 -0.016 0.000 0.908 197 L HN 0.606 nan 8.230 nan 0.000 0.437 198 E N 0.029 120.225 120.200 -0.007 0.000 2.077 198 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 198 E C 2.180 178.779 176.600 -0.002 0.000 0.989 198 E CA 1.419 57.816 56.400 -0.005 0.000 0.800 198 E CB 0.183 29.880 29.700 -0.005 0.000 0.746 198 E HN 0.254 nan 8.360 nan 0.000 0.452 199 V N 1.257 121.170 119.914 -0.001 0.000 2.270 199 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 199 V C 2.424 178.520 176.094 0.003 0.000 1.043 199 V CA 1.745 64.046 62.300 0.001 0.000 1.014 199 V CB -0.416 31.408 31.823 0.002 0.000 0.645 199 V HN 0.337 nan 8.190 nan 0.000 0.447 200 I N 0.613 121.185 120.570 0.004 0.000 2.208 200 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 200 I C 2.035 178.157 176.117 0.008 0.000 1.097 200 I CA 2.076 63.380 61.300 0.007 0.000 1.363 200 I CB -0.621 37.383 38.000 0.007 0.000 1.051 200 I HN 0.424 nan 8.210 nan 0.000 0.413 201 N N 0.313 119.017 118.700 0.005 0.000 2.550 201 N HA -0.006 4.734 4.740 -0.000 0.000 0.186 201 N C 1.146 176.660 175.510 0.006 0.000 1.110 201 N CA 0.601 53.654 53.050 0.006 0.000 0.912 201 N CB 0.079 38.567 38.487 0.003 0.000 0.968 201 N HN 0.316 nan 8.380 nan 0.000 0.448 202 A N -0.504 122.319 122.820 0.005 0.000 2.538 202 A HA 0.357 4.677 4.320 -0.000 0.000 0.269 202 A C 0.302 177.890 177.584 0.007 0.000 1.231 202 A CA -0.250 51.790 52.037 0.005 0.000 0.948 202 A CB 0.536 19.539 19.000 0.004 0.000 1.110 202 A HN 0.013 nan 8.150 nan 0.000 0.529 203 S N -1.065 114.640 115.700 0.008 0.000 2.810 203 S HA 0.381 4.851 4.470 -0.000 0.000 0.315 203 S C 1.401 176.008 174.600 0.013 0.000 1.138 203 S CA 0.115 58.321 58.200 0.010 0.000 0.889 203 S CB 1.504 64.710 63.200 0.010 0.000 1.236 203 S HN 0.599 nan 8.310 nan 0.000 0.548 204 S N 0.376 116.084 115.700 0.014 0.000 2.442 204 S HA -0.039 4.431 4.470 -0.000 0.000 0.236 204 S C 1.594 176.206 174.600 0.020 0.000 1.007 204 S CA 1.060 59.270 58.200 0.016 0.000 0.965 204 S CB -0.792 62.417 63.200 0.016 0.000 0.773 204 S HN 0.877 nan 8.310 nan 0.000 0.504 205 G N 2.185 110.998 108.800 0.020 0.000 2.920 205 G HA2 0.085 4.045 3.960 -0.000 0.000 0.208 205 G HA3 0.085 4.045 3.960 -0.000 0.000 0.208 205 G C 0.581 175.497 174.900 0.026 0.000 1.159 205 G CA -0.555 44.560 45.100 0.025 0.000 0.784 205 G HN 0.766 nan 8.290 nan 0.000 0.535 206 R N 0.358 120.871 120.500 0.022 0.000 2.734 206 R HA 0.436 4.775 4.340 -0.000 0.000 0.266 206 R C -0.342 175.974 176.300 0.027 0.000 1.044 206 R CA 0.425 56.538 56.100 0.022 0.000 1.128 206 R CB 0.372 30.682 30.300 0.017 0.000 1.010 206 R HN 0.154 nan 8.270 nan 0.000 0.461 207 S N -0.238 115.479 115.700 0.029 0.000 2.615 207 S HA 0.105 4.575 4.470 -0.000 0.000 0.269 207 S C 0.122 174.742 174.600 0.033 0.000 1.161 207 S CA -0.614 57.607 58.200 0.035 0.000 0.817 207 S CB 1.366 64.594 63.200 0.047 0.000 1.131 207 S HN 0.789 nan 8.310 nan 0.000 0.467 208 N N 0.950 119.672 118.700 0.036 0.000 2.205 208 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 208 N C 1.758 177.293 175.510 0.041 0.000 1.015 208 N CA 2.179 55.250 53.050 0.035 0.000 0.862 208 N CB -0.551 37.957 38.487 0.036 0.000 0.986 208 N HN 0.775 nan 8.380 nan 0.000 0.429 209 A N -0.489 122.363 122.820 0.053 0.000 1.877 209 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 209 A C 2.369 179.973 177.584 0.033 0.000 1.186 209 A CA 2.381 54.453 52.037 0.058 0.000 0.620 209 A CB -1.507 17.543 19.000 0.083 0.000 0.822 209 A HN 0.617 nan 8.150 nan 0.000 0.443 210 T N -2.442 112.129 114.554 0.028 0.000 2.985 210 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 210 T C 1.554 176.257 174.700 0.005 0.000 1.076 210 T CA 1.366 63.474 62.100 0.013 0.000 1.135 210 T CB -0.200 68.677 68.868 0.015 0.000 0.890 210 T HN 0.610 nan 8.240 nan 0.000 0.480 211 E N 1.498 121.704 120.200 0.011 0.000 2.051 211 E HA 0.034 4.384 4.350 -0.000 0.000 0.189 211 E C 1.605 178.207 176.600 0.003 0.000 0.979 211 E CA 0.875 57.279 56.400 0.007 0.000 0.803 211 E CB 0.089 29.796 29.700 0.011 0.000 0.761 211 E HN 0.469 nan 8.360 nan 0.000 0.451 212 N N -0.595 118.111 118.700 0.009 0.000 2.171 212 N HA 0.157 4.897 4.740 -0.000 0.000 0.212 212 N C 1.184 176.698 175.510 0.007 0.000 1.184 212 N CA 0.222 53.277 53.050 0.009 0.000 0.888 212 N CB 1.281 39.778 38.487 0.018 0.000 1.038 212 N HN 0.107 nan 8.380 nan 0.000 0.517 213 L N -0.200 121.024 121.223 0.003 0.000 2.588 213 L HA 0.332 4.672 4.340 -0.000 0.000 0.194 213 L C 1.891 178.727 176.870 -0.056 0.000 1.070 213 L CA 0.163 54.996 54.840 -0.011 0.000 0.852 213 L CB 0.035 42.102 42.059 0.014 0.000 1.199 213 L HN -0.106 nan 8.230 nan 0.000 0.486 214 I N 1.390 121.931 120.570 -0.048 0.000 2.142 214 I HA -0.158 4.012 4.170 -0.000 0.000 0.240 214 I C -0.390 175.666 176.117 -0.102 0.000 1.078 214 I CA 1.411 62.665 61.300 -0.077 0.000 1.343 214 I CB -1.414 36.558 38.000 -0.047 0.000 1.046 214 I HN 0.220 nan 8.210 nan 0.000 0.405 215 P HA -0.155 nan 4.420 nan 0.000 0.217 215 P C 1.258 178.503 177.300 -0.092 0.000 1.150 215 P CA 1.556 64.613 63.100 -0.073 0.000 0.832 215 P CB -0.002 31.671 31.700 -0.045 0.000 0.787 216 Q N -0.486 119.262 119.800 -0.086 0.000 2.245 216 Q HA 0.029 4.369 4.340 -0.000 0.000 0.201 216 Q C 2.271 178.186 176.000 -0.142 0.000 0.955 216 Q CA 1.272 57.022 55.803 -0.087 0.000 0.870 216 Q CB -0.260 28.447 28.738 -0.052 0.000 0.945 216 Q HN 0.334 nan 8.270 nan 0.000 0.461 217 R N -1.236 119.141 120.500 -0.205 0.000 2.221 217 R HA 0.204 4.544 4.340 -0.000 0.000 0.195 217 R C 1.759 177.607 176.300 -0.752 0.000 0.956 217 R CA 0.520 56.408 56.100 -0.353 0.000 1.064 217 R CB 0.438 30.587 30.300 -0.251 0.000 1.049 217 R HN 0.032 nan 8.270 nan 0.000 0.534 218 V N 0.962 120.525 119.914 -0.585 0.000 2.436 218 V HA -0.079 4.041 4.120 -0.000 0.000 0.240 218 V C 1.956 177.830 176.094 -0.367 0.000 1.040 218 V CA 1.002 62.912 62.300 -0.650 0.000 1.052 218 V CB -0.272 31.391 31.823 -0.267 0.000 0.707 218 V HN 0.054 nan 8.190 nan 0.000 0.469 219 L N 1.278 122.372 121.223 -0.216 0.000 2.127 219 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 219 L C 2.658 179.456 176.870 -0.121 0.000 1.089 219 L CA 2.592 57.356 54.840 -0.127 0.000 0.757 219 L CB -1.193 40.813 42.059 -0.089 0.000 0.899 219 L HN 0.647 nan 8.230 nan 0.000 0.434 220 T N -4.917 109.539 114.554 -0.163 0.000 3.067 220 T HA -0.013 4.337 4.350 -0.000 0.000 0.261 220 T C 1.031 175.664 174.700 -0.112 0.000 1.110 220 T CA -0.066 61.963 62.100 -0.119 0.000 1.113 220 T CB 0.070 68.871 68.868 -0.112 0.000 0.917 220 T HN 0.215 nan 8.240 nan 0.000 0.499 221 R N -0.382 119.993 120.500 -0.208 0.000 3.963 221 R HA -0.156 4.184 4.340 -0.000 0.000 0.394 221 R C 1.315 177.624 176.300 0.014 0.000 1.131 221 R CA 0.897 56.960 56.100 -0.062 0.000 1.059 221 R CB -2.573 27.783 30.300 0.094 0.000 1.614 221 R HN 0.646 nan 8.270 nan 0.000 0.546 222 A N 0.386 123.115 122.820 -0.152 0.000 1.897 222 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 222 A C 0.819 178.453 177.584 0.084 0.000 1.181 222 A CA 1.066 53.084 52.037 -0.031 0.000 0.620 222 A CB -0.422 18.537 19.000 -0.068 0.000 0.821 222 A HN 0.356 nan 8.150 nan 0.000 0.443 223 F N -0.268 119.679 119.950 -0.006 0.000 2.694 223 F HA -0.144 4.383 4.527 -0.000 0.000 0.215 223 F C -1.748 174.060 175.800 0.014 0.000 1.032 223 F CA 0.098 58.095 58.000 -0.005 0.000 0.871 223 F CB -1.607 37.385 39.000 -0.013 0.000 0.776 223 F HN 0.264 nan 8.300 nan 0.000 0.850 224 P HA 0.104 nan 4.420 nan 0.000 0.271 224 P C -0.520 176.865 177.300 0.142 0.000 1.218 224 P CA -0.255 62.912 63.100 0.112 0.000 0.780 224 P CB 0.898 32.642 31.700 0.072 0.000 0.901 225 K N 1.334 121.808 120.400 0.124 0.000 2.267 225 K HA 0.261 4.581 4.320 -0.000 0.000 0.282 225 K C 0.990 177.676 176.600 0.144 0.000 1.078 225 K CA -0.131 56.237 56.287 0.135 0.000 0.903 225 K CB 0.475 33.032 32.500 0.094 0.000 1.111 225 K HN 0.535 nan 8.250 nan 0.000 0.475 226 T N -0.579 114.099 114.554 0.207 0.000 3.010 226 T HA 0.158 4.508 4.350 -0.000 0.000 0.253 226 T C -0.193 174.671 174.700 0.272 0.000 0.939 226 T CA -0.169 62.054 62.100 0.205 0.000 0.910 226 T CB 0.156 69.146 68.868 0.203 0.000 1.226 226 T HN 0.317 nan 8.240 nan 0.000 0.508 227 F N 2.542 122.541 119.950 0.080 0.000 2.831 227 F HA 0.750 5.277 4.527 -0.000 0.000 0.346 227 F C -0.328 175.498 175.800 0.043 0.000 1.224 227 F CA -1.765 56.199 58.000 -0.060 0.000 1.048 227 F CB 1.031 39.786 39.000 -0.408 0.000 1.339 227 F HN 0.369 nan 8.300 nan 0.000 0.514 228 A N 4.768 127.407 122.820 -0.302 0.000 2.531 228 A HA 0.203 4.523 4.320 -0.000 0.000 0.236 228 A C 1.134 178.525 177.584 -0.322 0.000 1.062 228 A CA -0.027 51.870 52.037 -0.234 0.000 0.760 228 A CB 0.220 19.105 19.000 -0.191 0.000 0.995 228 A HN 1.059 nan 8.150 nan 0.000 0.501 229 L N 3.536 124.713 121.223 -0.075 0.000 2.079 229 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 229 L C 2.275 179.104 176.870 -0.069 0.000 1.081 229 L CA 2.850 57.696 54.840 0.009 0.000 0.752 229 L CB -1.049 41.062 42.059 0.086 0.000 0.896 229 L HN 0.799 nan 8.230 nan 0.000 0.433 230 G N -0.575 108.167 108.800 -0.096 0.000 2.422 230 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 230 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 230 G C 1.594 176.405 174.900 -0.147 0.000 1.146 230 G CA 1.056 46.103 45.100 -0.088 0.000 0.769 230 G HN 0.455 nan 8.290 nan 0.000 0.547 231 L N -0.457 120.587 121.223 -0.299 0.000 2.156 231 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 231 L C 2.629 179.309 176.870 -0.317 0.000 1.095 231 L CA 0.255 54.876 54.840 -0.366 0.000 0.770 231 L CB -0.324 41.349 42.059 -0.643 0.000 0.914 231 L HN 0.225 nan 8.230 nan 0.000 0.439 232 L N -0.478 120.501 121.223 -0.405 0.000 2.056 232 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 232 L C 2.325 179.168 176.870 -0.045 0.000 1.078 232 L CA 1.583 56.383 54.840 -0.065 0.000 0.749 232 L CB -0.348 41.715 42.059 0.007 0.000 0.901 232 L HN -0.093 nan 8.230 nan 0.000 0.433 233 V N 0.309 120.195 119.914 -0.047 0.000 2.407 233 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 233 V C 2.733 178.818 176.094 -0.015 0.000 1.055 233 V CA 1.908 64.202 62.300 -0.009 0.000 1.049 233 V CB -0.880 30.955 31.823 0.021 0.000 0.662 233 V HN 0.513 nan 8.190 nan 0.000 0.455 234 K N 0.238 120.622 120.400 -0.026 0.000 2.057 234 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 234 K C 1.745 178.347 176.600 0.005 0.000 1.049 234 K CA 2.000 58.278 56.287 -0.015 0.000 0.931 234 K CB -0.436 32.051 32.500 -0.022 0.000 0.714 234 K HN 0.426 nan 8.250 nan 0.000 0.440 235 D N 1.012 121.431 120.400 0.031 0.000 2.144 235 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 235 D C 2.105 178.417 176.300 0.020 0.000 0.978 235 D CA 0.637 54.667 54.000 0.051 0.000 0.833 235 D CB -0.083 40.787 40.800 0.117 0.000 0.961 235 D HN 0.207 nan 8.370 nan 0.000 0.470 236 L N 0.562 121.783 121.223 -0.002 0.000 2.083 236 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 236 L C 2.517 179.384 176.870 -0.006 0.000 1.083 236 L CA 1.288 56.118 54.840 -0.017 0.000 0.752 236 L CB -0.549 41.486 42.059 -0.041 0.000 0.899 236 L HN 0.084 nan 8.230 nan 0.000 0.433 237 G N 0.227 109.024 108.800 -0.005 0.000 2.418 237 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 237 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 237 G C 1.564 176.460 174.900 -0.007 0.000 1.158 237 G CA 0.641 45.737 45.100 -0.007 0.000 0.771 237 G HN 0.302 nan 8.290 nan 0.000 0.545 238 I N 1.582 122.149 120.570 -0.005 0.000 2.286 238 I HA -0.014 4.156 4.170 -0.000 0.000 0.248 238 I C 2.358 178.479 176.117 0.006 0.000 1.115 238 I CA 0.254 61.552 61.300 -0.005 0.000 1.392 238 I CB -0.386 37.613 38.000 -0.002 0.000 1.065 238 I HN 0.215 nan 8.210 nan 0.000 0.418 242 V N 2.175 122.096 119.914 0.013 0.000 2.358 242 V HA -0.012 4.108 4.120 -0.000 0.000 0.246 242 V C 2.797 178.900 176.094 0.015 0.000 1.047 242 V CA 1.792 64.103 62.300 0.019 0.000 1.035 242 V CB -0.529 31.310 31.823 0.027 0.000 0.658 242 V HN 0.345 nan 8.190 nan 0.000 0.452 243 L N -0.138 121.092 121.223 0.012 0.000 2.131 243 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 243 L C 2.113 178.987 176.870 0.007 0.000 1.092 243 L CA 1.447 56.293 54.840 0.010 0.000 0.759 243 L CB -0.720 41.344 42.059 0.009 0.000 0.903 243 L HN 0.361 nan 8.230 nan 0.000 0.435 244 D N -0.002 120.401 120.400 0.005 0.000 2.348 244 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 244 D C 2.045 178.347 176.300 0.003 0.000 0.970 244 D CA 0.953 54.955 54.000 0.002 0.000 0.889 244 D CB -0.039 40.760 40.800 -0.001 0.000 0.912 244 D HN 0.296 nan 8.370 nan 0.000 0.524 245 G N 0.705 109.509 108.800 0.006 0.000 2.421 245 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 245 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 245 G C 1.648 176.551 174.900 0.006 0.000 1.171 245 G CA 0.879 45.983 45.100 0.007 0.000 0.775 245 G HN 0.259 nan 8.290 nan 0.000 0.543 246 E N -0.531 119.672 120.200 0.006 0.000 2.434 246 E HA 0.125 4.475 4.350 -0.000 0.000 0.207 246 E C 0.989 177.592 176.600 0.005 0.000 0.929 246 E CA -0.049 56.355 56.400 0.006 0.000 1.001 246 E CB -0.058 29.646 29.700 0.007 0.000 1.016 246 E HN 0.249 nan 8.360 nan 0.000 0.502 247 K N -0.038 120.365 120.400 0.005 0.000 3.071 247 K HA -0.204 4.116 4.320 -0.000 0.000 0.265 247 K C -0.393 176.210 176.600 0.005 0.000 1.060 247 K CA 0.378 56.667 56.287 0.004 0.000 0.767 247 K CB -2.225 30.277 32.500 0.003 0.000 1.241 247 K HN 0.288 nan 8.250 nan 0.000 0.486 248 A N 1.167 123.991 122.820 0.006 0.000 2.407 248 A HA 0.367 4.687 4.320 -0.000 0.000 0.248 248 A C -1.948 175.640 177.584 0.008 0.000 1.082 248 A CA -1.008 51.033 52.037 0.007 0.000 0.785 248 A CB -0.027 18.978 19.000 0.008 0.000 1.020 248 A HN 0.004 nan 8.150 nan 0.000 0.489 249 P HA 0.063 nan 4.420 nan 0.000 0.256 249 P C -0.457 176.850 177.300 0.011 0.000 1.173 249 P CA 0.846 63.951 63.100 0.009 0.000 0.768 249 P CB 0.374 32.079 31.700 0.009 0.000 0.758 250 S N 5.243 120.949 115.700 0.011 0.000 2.399 250 S HA 0.176 4.646 4.470 -0.000 0.000 0.198 250 S C -1.387 173.221 174.600 0.013 0.000 1.294 250 S CA -0.789 57.419 58.200 0.013 0.000 1.237 250 S CB 0.549 63.757 63.200 0.013 0.000 1.286 250 S HN 0.447 nan 8.310 nan 0.000 0.404 251 P HA -0.147 nan 4.420 nan 0.000 0.215 251 P C 1.377 178.687 177.300 0.016 0.000 1.157 251 P CA 1.050 64.158 63.100 0.013 0.000 0.874 251 P CB 0.079 31.787 31.700 0.015 0.000 0.790 252 L N -1.134 120.104 121.223 0.025 0.000 2.027 252 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 252 L C 2.931 179.819 176.870 0.030 0.000 1.074 252 L CA 1.287 56.147 54.840 0.033 0.000 0.745 252 L CB -0.995 41.091 42.059 0.046 0.000 0.898 252 L HN -0.083 nan 8.230 nan 0.000 0.433 253 L N -0.806 120.434 121.223 0.028 0.000 2.141 253 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 253 L C 2.945 179.823 176.870 0.013 0.000 1.094 253 L CA 0.737 55.592 54.840 0.024 0.000 0.763 253 L CB -0.507 41.565 42.059 0.022 0.000 0.908 253 L HN 0.252 nan 8.230 nan 0.000 0.437 254 R N -0.057 120.448 120.500 0.008 0.000 2.075 254 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 254 R C 2.169 178.464 176.300 -0.009 0.000 1.126 254 R CA 1.141 57.241 56.100 0.001 0.000 0.963 254 R CB -0.925 29.375 30.300 0.001 0.000 0.858 254 R HN 0.237 nan 8.270 nan 0.000 0.435 255 L N 1.069 122.284 121.223 -0.013 0.000 2.083 255 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 255 L C 2.235 179.062 176.870 -0.073 0.000 1.083 255 L CA 1.847 56.664 54.840 -0.039 0.000 0.752 255 L CB -0.762 41.279 42.059 -0.029 0.000 0.899 255 L HN 0.151 nan 8.230 nan 0.000 0.433 256 A N -0.479 122.321 122.820 -0.033 0.000 1.908 256 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 256 A C 2.554 180.172 177.584 0.056 0.000 1.181 256 A CA 1.920 53.961 52.037 0.006 0.000 0.627 256 A CB -0.697 18.348 19.000 0.074 0.000 0.818 256 A HN 0.488 nan 8.150 nan 0.000 0.445 257 R N -0.526 119.987 120.500 0.022 0.000 2.081 257 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 257 R C 1.825 178.133 176.300 0.012 0.000 1.131 257 R CA 1.622 57.739 56.100 0.029 0.000 0.960 257 R CB -0.206 30.098 30.300 0.007 0.000 0.856 257 R HN 0.523 nan 8.270 nan 0.000 0.436 258 E N 0.293 120.472 120.200 -0.034 0.000 2.072 258 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 258 E C 2.088 178.617 176.600 -0.119 0.000 0.985 258 E CA 1.486 57.853 56.400 -0.055 0.000 0.801 258 E CB -0.430 29.239 29.700 -0.053 0.000 0.750 258 E HN 0.399 nan 8.360 nan 0.000 0.452 259 V N -1.357 118.393 119.914 -0.272 0.000 2.515 259 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 259 V C 2.048 177.785 176.094 -0.596 0.000 1.058 259 V CA 1.311 63.258 62.300 -0.587 0.000 1.064 259 V CB -1.039 29.988 31.823 -1.327 0.000 0.675 259 V HN 0.049 nan 8.190 nan 0.000 0.461 260 Y N 1.167 121.266 120.300 -0.335 0.000 2.373 260 Y HA 0.169 4.719 4.550 0.000 0.000 0.293 260 Y C 1.885 177.752 175.900 -0.055 0.000 1.129 260 Y CA 1.169 59.194 58.100 -0.126 0.000 1.226 260 Y CB -0.096 38.336 38.460 -0.046 0.000 1.000 260 Y HN 0.406 nan 8.280 nan 0.000 0.549 264 K N 0.697 121.122 120.400 0.042 0.000 2.057 264 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 264 K C 1.934 178.542 176.600 0.014 0.000 1.049 264 K CA 1.652 57.959 56.287 0.034 0.000 0.931 264 K CB -0.185 32.341 32.500 0.043 0.000 0.714 264 K HN 0.450 nan 8.250 nan 0.000 0.440 265 R N 0.089 120.600 120.500 0.017 0.000 2.148 265 R HA -0.033 4.307 4.340 -0.000 0.000 0.223 265 R C 1.913 178.218 176.300 0.008 0.000 1.088 265 R CA 0.810 56.919 56.100 0.015 0.000 0.985 265 R CB -0.005 30.310 30.300 0.025 0.000 0.880 265 R HN 0.300 nan 8.270 nan 0.000 0.451 266 E N 0.611 120.811 120.200 0.001 0.000 2.140 266 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 266 E C 1.996 178.570 176.600 -0.043 0.000 0.973 266 E CA 0.760 57.149 56.400 -0.018 0.000 0.829 266 E CB 0.248 29.923 29.700 -0.041 0.000 0.781 266 E HN 0.300 nan 8.360 nan 0.000 0.466 267 L N -0.764 120.430 121.223 -0.047 0.000 2.556 267 L HA 0.305 4.645 4.340 -0.000 0.000 0.226 267 L C 0.896 177.742 176.870 -0.040 0.000 1.089 267 L CA 0.255 55.059 54.840 -0.060 0.000 0.864 267 L CB 0.264 42.275 42.059 -0.079 0.000 1.067 267 L HN 0.046 nan 8.230 nan 0.000 0.477 268 G N 0.495 109.282 108.800 -0.022 0.000 2.675 268 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 268 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 268 G C -2.538 172.355 174.900 -0.011 0.000 1.215 268 G CA -0.712 44.378 45.100 -0.016 0.000 0.777 268 G HN -0.092 nan 8.290 nan 0.000 0.638 269 P HA 0.055 nan 4.420 nan 0.000 0.219 269 P C 1.169 178.453 177.300 -0.026 0.000 1.150 269 P CA 1.359 64.448 63.100 -0.019 0.000 0.814 269 P CB 0.148 31.834 31.700 -0.023 0.000 0.787 270 D N -0.671 119.717 120.400 -0.020 0.000 2.348 270 D HA 0.024 4.664 4.640 -0.000 0.000 0.216 270 D C 1.011 177.307 176.300 -0.006 0.000 0.970 270 D CA 0.420 54.410 54.000 -0.016 0.000 0.889 270 D CB -0.607 40.186 40.800 -0.012 0.000 0.912 270 D HN 0.102 nan 8.370 nan 0.000 0.524 271 A N 0.662 123.478 122.820 -0.008 0.000 2.406 271 A HA 0.131 4.451 4.320 -0.000 0.000 0.243 271 A C 0.281 177.889 177.584 0.039 0.000 1.082 271 A CA -0.303 51.733 52.037 -0.002 0.000 0.786 271 A CB 0.228 19.211 19.000 -0.027 0.000 1.029 271 A HN 0.036 nan 8.150 nan 0.000 0.495 272 D N -0.924 119.523 120.400 0.078 0.000 2.362 272 D HA 0.143 4.783 4.640 -0.000 0.000 0.242 272 D C 1.664 178.089 176.300 0.209 0.000 1.132 272 D CA 0.270 54.373 54.000 0.172 0.000 0.907 272 D CB 0.448 41.373 40.800 0.209 0.000 1.195 272 D HN 0.629 nan 8.370 nan 0.000 0.429 273 H N 2.038 121.183 119.070 0.126 0.000 2.422 273 H HA -0.104 4.452 4.556 0.000 0.000 0.298 273 H C 1.534 177.022 175.328 0.267 0.000 1.098 273 H CA 1.366 57.529 56.048 0.191 0.000 1.315 273 H CB -0.830 29.076 29.762 0.240 0.000 1.382 273 H HN 0.232 nan 8.280 nan 0.000 0.523 274 V N 1.460 121.191 119.914 -0.306 0.000 2.970 274 V HA -0.137 3.983 4.120 -0.000 0.000 0.260 274 V C 2.097 178.269 176.094 0.129 0.000 1.100 274 V CA 1.505 63.723 62.300 -0.136 0.000 1.122 274 V CB -0.517 31.199 31.823 -0.180 0.000 0.721 274 V HN 0.403 nan 8.190 nan 0.000 0.483 275 E N 0.440 120.714 120.200 0.123 0.000 2.478 275 E HA -0.048 4.302 4.350 -0.000 0.000 0.198 275 E C 2.244 178.816 176.600 -0.047 0.000 1.046 275 E CA 0.698 57.088 56.400 -0.017 0.000 0.870 275 E CB -0.110 29.506 29.700 -0.141 0.000 0.818 275 E HN 0.638 nan 8.360 nan 0.000 0.527 276 A N 0.787 123.642 122.820 0.058 0.000 1.978 276 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 276 A C 1.952 179.473 177.584 -0.106 0.000 1.170 276 A CA 0.978 53.044 52.037 0.048 0.000 0.636 276 A CB -0.270 18.843 19.000 0.188 0.000 0.810 276 A HN 0.155 nan 8.150 nan 0.000 0.448 277 L N -0.428 120.729 121.223 -0.110 0.000 2.353 277 L HA -0.074 4.266 4.340 -0.000 0.000 0.220 277 L C 2.443 179.174 176.870 -0.230 0.000 1.133 277 L CA 1.347 56.050 54.840 -0.229 0.000 0.798 277 L CB -0.630 41.375 42.059 -0.090 0.000 0.922 277 L HN 0.344 nan 8.230 nan 0.000 0.445 278 R N -1.274 119.100 120.500 -0.210 0.000 2.120 278 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 278 R C 2.057 178.160 176.300 -0.327 0.000 1.123 278 R CA 0.984 56.927 56.100 -0.263 0.000 0.975 278 R CB -0.428 29.668 30.300 -0.340 0.000 0.866 278 R HN 0.219 nan 8.270 nan 0.000 0.446 279 L N 0.898 121.879 121.223 -0.403 0.000 2.056 279 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 279 L C 1.831 178.193 176.870 -0.847 0.000 1.078 279 L CA 1.598 56.041 54.840 -0.662 0.000 0.749 279 L CB -0.285 41.391 42.059 -0.639 0.000 0.901 279 L HN 0.128 nan 8.230 nan 0.000 0.433 280 L N -0.888 119.975 121.223 -0.600 0.000 2.093 280 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 280 L C 2.461 179.219 176.870 -0.186 0.000 1.085 280 L CA 1.223 55.847 54.840 -0.359 0.000 0.755 280 L CB -0.509 41.287 42.059 -0.440 0.000 0.904 280 L HN 0.340 nan 8.230 nan 0.000 0.435 281 E N -0.248 119.828 120.200 -0.208 0.000 2.072 281 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 281 E C 2.261 178.807 176.600 -0.090 0.000 0.985 281 E CA 0.754 57.087 56.400 -0.111 0.000 0.801 281 E CB -0.056 29.588 29.700 -0.094 0.000 0.750 281 E HN 0.314 nan 8.360 nan 0.000 0.452 282 R N 0.432 120.826 120.500 -0.176 0.000 2.080 282 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 282 R C 1.958 178.277 176.300 0.031 0.000 1.137 282 R CA 1.668 57.691 56.100 -0.128 0.000 0.943 282 R CB -0.164 29.984 30.300 -0.253 0.000 0.846 282 R HN 0.239 nan 8.270 nan 0.000 0.431 283 W N -0.063 121.222 121.300 -0.026 0.000 2.355 283 W HA 0.037 4.697 4.660 0.001 0.000 0.309 283 W C 2.275 178.782 176.519 -0.020 0.000 1.206 283 W CA 1.217 58.553 57.345 -0.016 0.000 1.284 283 W CB -1.304 28.152 29.460 -0.007 0.000 1.145 283 W HN 0.346 nan 8.180 nan 0.000 0.502 284 G N -0.598 108.322 108.800 0.200 0.000 2.471 284 G HA2 0.127 4.087 3.960 -0.000 0.000 0.219 284 G HA3 0.127 4.087 3.960 -0.000 0.000 0.219 284 G C 1.380 176.319 174.900 0.064 0.000 1.125 284 G CA 0.978 46.140 45.100 0.103 0.000 0.775 284 G HN 0.540 nan 8.290 nan 0.000 0.548 285 G N -1.831 107.003 108.800 0.056 0.000 2.176 285 G HA2 0.012 3.972 3.960 -0.000 0.000 0.252 285 G HA3 0.012 3.972 3.960 -0.000 0.000 0.252 285 G C -0.048 174.862 174.900 0.018 0.000 1.024 285 G CA 0.506 45.627 45.100 0.035 0.000 0.755 285 G HN 1.483 nan 8.290 nan 0.000 0.507 286 V N -0.972 118.948 119.914 0.009 0.000 3.077 286 V HA 0.600 4.720 4.120 -0.000 0.000 0.299 286 V C -0.621 175.471 176.094 -0.003 0.000 1.276 286 V CA -0.871 61.431 62.300 0.004 0.000 0.993 286 V CB 1.933 33.759 31.823 0.005 0.000 1.076 286 V HN 0.366 nan 8.190 nan 0.000 0.434 287 E N 4.780 124.981 120.200 0.002 0.000 2.313 287 E HA 0.450 4.800 4.350 -0.000 0.000 0.272 287 E C -0.596 176.007 176.600 0.005 0.000 1.038 287 E CA -0.578 55.829 56.400 0.011 0.000 0.863 287 E CB 2.043 31.760 29.700 0.028 0.000 1.060 287 E HN 0.584 nan 8.360 nan 0.000 0.402 288 I N 4.662 125.235 120.570 0.006 0.000 2.278 288 I HA 0.113 4.283 4.170 -0.000 0.000 0.300 288 I C 0.458 176.565 176.117 -0.017 0.000 1.174 288 I CA 0.227 61.520 61.300 -0.013 0.000 1.347 288 I CB -0.694 37.291 38.000 -0.026 0.000 1.473 288 I HN 0.397 nan 8.210 nan 0.000 0.595 289 R N 0.000 120.491 120.500 -0.015 0.000 2.786 289 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 289 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 289 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535