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 3k52_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTILKLGGS ILSDKNVPYS IKWDNLERIA MEIKNALDYY KNQNKEIKLI DATA SEQUENCE LVHGGGAFGH PVAKKYLKIE DGKKIFINME KGFWEIQRAM RRFNNIIIDT DATA SEQUENCE LQSYDIPAVS IQPSSFVVFG DKLIFDTSAI KEMLKRNLVP VIHGDIVIDD DATA SEQUENCE KNGYRIISGD DIVPYLANEL KADLILYATD VDGVLIDNKP IKRIDKNNIY DATA SEQUENCE KILNYLSXXX XXXXXXGMKY KIEMIRKNKC RGFVFNGNKA NNIYKALLGE DATA SEQUENCE VEGTEIDF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 L N 2.502 123.689 121.223 -0.061 0.000 2.275 2 L HA 0.639 4.978 4.340 -0.001 0.000 0.288 2 L C -0.924 175.919 176.870 -0.044 0.000 1.046 2 L CA 0.712 55.522 54.840 -0.052 0.000 0.805 2 L CB 1.428 43.464 42.059 -0.040 0.000 1.193 2 L HN 0.184 nan 8.230 nan 0.000 0.426 3 T N 6.082 120.610 114.554 -0.044 0.000 2.893 3 T HA 0.616 4.965 4.350 -0.001 0.000 0.291 3 T C -0.334 174.357 174.700 -0.015 0.000 1.028 3 T CA -0.292 61.793 62.100 -0.025 0.000 0.995 3 T CB 1.451 70.298 68.868 -0.035 0.000 1.051 3 T HN 0.441 nan 8.240 nan 0.000 0.470 4 I N 3.250 123.816 120.570 -0.006 0.000 2.420 4 I HA 0.321 4.490 4.170 -0.001 0.000 0.282 4 I C -0.762 175.339 176.117 -0.028 0.000 1.019 4 I CA -0.776 60.511 61.300 -0.022 0.000 1.130 4 I CB 1.394 39.370 38.000 -0.041 0.000 1.262 4 I HN 0.263 nan 8.210 nan 0.000 0.454 5 L N 7.523 128.740 121.223 -0.009 0.000 2.265 5 L HA 0.426 4.765 4.340 -0.001 0.000 0.289 5 L C -0.344 176.505 176.870 -0.035 0.000 1.033 5 L CA -0.252 54.594 54.840 0.011 0.000 0.814 5 L CB 1.275 43.370 42.059 0.059 0.000 1.203 5 L HN 0.645 nan 8.230 nan 0.000 0.423 6 K N 6.307 126.639 120.400 -0.113 0.000 2.211 6 K HA 0.413 4.732 4.320 -0.001 0.000 0.275 6 K C -1.106 175.468 176.600 -0.044 0.000 1.024 6 K CA -0.634 55.581 56.287 -0.121 0.000 0.887 6 K CB 0.983 33.305 32.500 -0.296 0.000 1.084 6 K HN 0.670 nan 8.250 nan 0.000 0.463 7 L N 4.433 125.666 121.223 0.016 0.000 2.288 7 L HA 0.318 4.658 4.340 -0.001 0.000 0.283 7 L C 0.801 177.719 176.870 0.081 0.000 1.072 7 L CA -0.815 54.047 54.840 0.036 0.000 0.862 7 L CB 1.137 43.222 42.059 0.043 0.000 1.245 7 L HN 0.734 nan 8.230 nan 0.000 0.432 8 G N 1.576 110.414 108.800 0.062 0.000 2.507 8 G HA2 0.402 4.361 3.960 -0.001 0.000 0.271 8 G HA3 0.402 4.361 3.960 -0.001 0.000 0.271 8 G C 0.425 175.396 174.900 0.119 0.000 1.189 8 G CA -0.394 44.769 45.100 0.105 0.000 0.859 8 G HN 0.635 nan 8.290 nan 0.000 0.542 9 G N -1.147 107.741 108.800 0.147 0.000 2.178 9 G HA2 0.359 4.318 3.960 -0.001 0.000 0.244 9 G HA3 0.359 4.318 3.960 -0.001 0.000 0.244 9 G C 0.873 175.818 174.900 0.076 0.000 1.213 9 G CA 0.989 46.172 45.100 0.139 0.000 0.912 9 G HN 1.577 nan 8.290 nan 0.000 0.474 10 S N 0.244 115.988 115.700 0.074 0.000 2.130 10 S HA -0.233 4.236 4.470 -0.001 0.000 0.254 10 S C 1.515 176.134 174.600 0.031 0.000 1.284 10 S CA 0.808 59.027 58.200 0.031 0.000 1.237 10 S CB -1.657 61.547 63.200 0.006 0.000 1.537 10 S HN 1.351 nan 8.310 nan 0.000 0.622 11 I N -1.187 119.411 120.570 0.046 0.000 3.427 11 I HA 0.301 4.470 4.170 -0.001 0.000 0.288 11 I C 1.497 177.640 176.117 0.044 0.000 1.249 11 I CA 0.535 61.856 61.300 0.035 0.000 1.421 11 I CB -0.200 37.815 38.000 0.024 0.000 1.086 11 I HN 0.310 nan 8.210 nan 0.000 0.448 12 L N 0.233 121.506 121.223 0.083 0.000 2.425 12 L HA 0.281 4.620 4.340 -0.001 0.000 0.215 12 L C 0.871 177.798 176.870 0.095 0.000 1.065 12 L CA 0.274 55.178 54.840 0.107 0.000 0.842 12 L CB 0.309 42.491 42.059 0.205 0.000 1.033 12 L HN 0.308 nan 8.230 nan 0.000 0.474 13 S N -0.344 115.401 115.700 0.076 0.000 2.566 13 S HA 0.200 4.669 4.470 -0.001 0.000 0.273 13 S C -1.426 173.147 174.600 -0.046 0.000 1.157 13 S CA -0.833 57.351 58.200 -0.028 0.000 0.938 13 S CB 1.645 64.761 63.200 -0.141 0.000 1.087 13 S HN 0.137 nan 8.310 nan 0.000 0.474 14 D N 3.388 123.746 120.400 -0.070 0.000 2.383 14 D HA 0.195 4.834 4.640 -0.001 0.000 0.252 14 D C 1.318 177.553 176.300 -0.109 0.000 1.166 14 D CA -0.093 53.863 54.000 -0.072 0.000 0.879 14 D CB 1.235 41.997 40.800 -0.062 0.000 1.164 14 D HN 0.721 nan 8.370 nan 0.000 0.462 15 K N 3.006 123.344 120.400 -0.105 0.000 2.097 15 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 15 K C 0.877 177.387 176.600 -0.151 0.000 1.050 15 K CA 0.608 56.810 56.287 -0.141 0.000 0.938 15 K CB -0.026 32.379 32.500 -0.158 0.000 0.718 15 K HN 0.243 nan 8.250 nan 0.000 0.442 16 N N 1.298 119.924 118.700 -0.123 0.000 2.421 16 N HA 0.018 4.757 4.740 -0.001 0.000 0.201 16 N C -0.800 174.634 175.510 -0.126 0.000 1.198 16 N CA 0.400 53.380 53.050 -0.116 0.000 0.838 16 N CB 0.753 39.188 38.487 -0.086 0.000 1.011 16 N HN -0.010 nan 8.380 nan 0.000 0.463 17 V N 2.026 121.846 119.914 -0.156 0.000 2.443 17 V HA 0.231 4.350 4.120 -0.001 0.000 0.272 17 V C -2.429 173.501 176.094 -0.274 0.000 1.002 17 V CA -1.701 60.498 62.300 -0.169 0.000 0.840 17 V CB 1.889 33.643 31.823 -0.114 0.000 1.042 17 V HN -0.159 nan 8.190 nan 0.000 0.446 18 P HA 0.012 nan 4.420 nan 0.000 0.260 18 P C -0.393 176.465 177.300 -0.736 0.000 1.172 18 P CA 0.717 63.395 63.100 -0.704 0.000 0.760 18 P CB -0.110 31.159 31.700 -0.719 0.000 0.773 19 Y N -0.328 119.533 120.300 -0.733 0.000 3.689 19 Y HA -0.230 4.319 4.550 -0.002 0.000 0.221 19 Y C 0.821 176.390 175.900 -0.552 0.000 1.247 19 Y CA 0.708 58.172 58.100 -1.060 0.000 1.671 19 Y CB -2.953 35.162 38.460 -0.575 0.000 1.521 19 Y HN 0.376 nan 8.280 nan 0.000 0.632 20 S N -0.010 115.483 115.700 -0.344 0.000 2.617 20 S HA 0.900 5.369 4.470 -0.001 0.000 0.283 20 S C -0.306 174.236 174.600 -0.096 0.000 1.189 20 S CA -0.780 57.342 58.200 -0.130 0.000 1.036 20 S CB 2.430 65.556 63.200 -0.123 0.000 1.014 20 S HN 0.222 nan 8.310 nan 0.000 0.522 21 I N 1.354 121.835 120.570 -0.149 0.000 2.569 21 I HA 0.318 4.487 4.170 -0.001 0.000 0.290 21 I C -0.646 175.196 176.117 -0.459 0.000 1.088 21 I CA -0.568 60.489 61.300 -0.405 0.000 1.047 21 I CB 2.288 39.694 38.000 -0.991 0.000 1.237 21 I HN 0.812 nan 8.210 nan 0.000 0.421 22 K N 5.120 125.352 120.400 -0.279 0.000 2.180 22 K HA 0.166 4.485 4.320 -0.001 0.000 0.250 22 K C 0.323 176.882 176.600 -0.069 0.000 1.135 22 K CA -0.165 56.055 56.287 -0.112 0.000 1.037 22 K CB 0.365 32.849 32.500 -0.028 0.000 1.624 22 K HN 0.486 nan 8.250 nan 0.000 0.382 23 W N 1.401 122.750 121.300 0.081 0.000 2.332 23 W HA -0.211 4.450 4.660 0.002 0.000 0.321 23 W C 1.544 178.102 176.519 0.066 0.000 1.219 23 W CA 0.875 58.266 57.345 0.077 0.000 1.277 23 W CB -0.140 29.363 29.460 0.072 0.000 1.161 23 W HN 0.504 nan 8.180 nan 0.000 0.476 24 D N -0.394 120.180 120.400 0.289 0.000 2.116 24 D HA -0.238 4.401 4.640 -0.001 0.000 0.193 24 D C 1.686 178.062 176.300 0.127 0.000 0.998 24 D CA 1.573 55.682 54.000 0.182 0.000 0.836 24 D CB -0.991 39.890 40.800 0.135 0.000 0.951 24 D HN 0.305 nan 8.370 nan 0.000 0.449 25 N N -0.221 118.538 118.700 0.098 0.000 2.084 25 N HA -0.154 4.585 4.740 -0.001 0.000 0.190 25 N C 1.897 177.433 175.510 0.042 0.000 1.030 25 N CA 0.405 53.490 53.050 0.058 0.000 0.849 25 N CB -0.032 38.481 38.487 0.043 0.000 1.012 25 N HN 0.005 nan 8.380 nan 0.000 0.423 26 L N 1.943 123.192 121.223 0.044 0.000 2.046 26 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 26 L C 2.011 178.900 176.870 0.032 0.000 1.077 26 L CA 1.776 56.628 54.840 0.020 0.000 0.747 26 L CB -0.745 41.314 42.059 0.001 0.000 0.896 26 L HN 0.095 nan 8.230 nan 0.000 0.432 27 E N -0.538 119.726 120.200 0.107 0.000 2.077 27 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 27 E C 2.428 179.004 176.600 -0.040 0.000 0.989 27 E CA 1.355 57.825 56.400 0.117 0.000 0.800 27 E CB -0.173 29.661 29.700 0.224 0.000 0.746 27 E HN 0.433 nan 8.360 nan 0.000 0.452 28 R N 0.155 120.654 120.500 -0.002 0.000 2.066 28 R HA -0.083 4.257 4.340 -0.001 0.000 0.232 28 R C 2.284 178.536 176.300 -0.080 0.000 1.131 28 R CA 1.437 57.518 56.100 -0.032 0.000 0.955 28 R CB -0.328 29.982 30.300 0.016 0.000 0.851 28 R HN 0.204 nan 8.270 nan 0.000 0.432 29 I N 1.070 121.610 120.570 -0.050 0.000 2.194 29 I HA -0.292 3.878 4.170 -0.001 0.000 0.246 29 I C 2.583 178.638 176.117 -0.102 0.000 1.093 29 I CA 1.452 62.729 61.300 -0.038 0.000 1.355 29 I CB -0.422 37.570 38.000 -0.014 0.000 1.046 29 I HN 0.332 nan 8.210 nan 0.000 0.413 30 A N 0.252 122.949 122.820 -0.205 0.000 1.933 30 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 30 A C 2.407 179.692 177.584 -0.499 0.000 1.175 30 A CA 1.725 53.564 52.037 -0.331 0.000 0.628 30 A CB -0.595 18.157 19.000 -0.413 0.000 0.814 30 A HN 0.440 nan 8.150 nan 0.000 0.444 31 M N -0.484 118.738 119.600 -0.630 0.000 2.086 31 M HA -0.176 4.303 4.480 -0.001 0.000 0.261 31 M C 1.936 178.167 176.300 -0.115 0.000 1.067 31 M CA 1.998 57.041 55.300 -0.427 0.000 1.116 31 M CB -0.270 32.195 32.600 -0.225 0.000 1.348 31 M HN 0.538 nan 8.290 nan 0.000 0.407 32 E N 0.301 120.465 120.200 -0.060 0.000 2.153 32 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 32 E C 1.887 178.575 176.600 0.147 0.000 0.988 32 E CA 1.464 57.904 56.400 0.067 0.000 0.811 32 E CB -0.240 29.520 29.700 0.100 0.000 0.746 32 E HN 0.608 nan 8.360 nan 0.000 0.466 33 I N 1.062 121.669 120.570 0.063 0.000 2.315 33 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 33 I C 2.463 178.644 176.117 0.108 0.000 1.117 33 I CA 0.842 62.190 61.300 0.080 0.000 1.404 33 I CB -0.197 37.824 38.000 0.035 0.000 1.071 33 I HN -0.013 nan 8.210 nan 0.000 0.419 34 K N 1.727 122.176 120.400 0.081 0.000 1.984 34 K HA -0.138 4.181 4.320 -0.001 0.000 0.209 34 K C 1.785 178.483 176.600 0.164 0.000 1.046 34 K CA 1.650 58.012 56.287 0.125 0.000 0.934 34 K CB -0.417 32.171 32.500 0.146 0.000 0.717 34 K HN 0.131 nan 8.250 nan 0.000 0.438 35 N N 0.657 119.453 118.700 0.160 0.000 2.192 35 N HA -0.169 4.571 4.740 -0.001 0.000 0.188 35 N C 1.517 177.259 175.510 0.386 0.000 1.013 35 N CA 1.434 54.599 53.050 0.192 0.000 0.863 35 N CB -0.481 38.018 38.487 0.020 0.000 0.990 35 N HN 0.359 nan 8.380 nan 0.000 0.430 36 A N 1.194 124.256 122.820 0.402 0.000 1.841 36 A HA -0.021 4.298 4.320 -0.001 0.000 0.214 36 A C 2.370 180.150 177.584 0.325 0.000 1.195 36 A CA 0.835 53.038 52.037 0.278 0.000 0.611 36 A CB -0.834 18.241 19.000 0.125 0.000 0.835 36 A HN 0.200 nan 8.150 nan 0.000 0.443 37 L N -0.368 121.017 121.223 0.270 0.000 2.043 37 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 37 L C 2.238 179.262 176.870 0.256 0.000 1.075 37 L CA 1.653 56.649 54.840 0.260 0.000 0.752 37 L CB -0.816 41.340 42.059 0.162 0.000 0.891 37 L HN 0.358 nan 8.230 nan 0.000 0.432 38 D N -0.739 119.791 120.400 0.218 0.000 2.092 38 D HA -0.260 4.380 4.640 -0.001 0.000 0.193 38 D C 1.871 178.272 176.300 0.168 0.000 0.994 38 D CA 1.407 55.509 54.000 0.170 0.000 0.828 38 D CB -0.419 40.470 40.800 0.149 0.000 0.963 38 D HN 0.315 nan 8.370 nan 0.000 0.450 39 Y N 0.405 120.748 120.300 0.071 0.000 2.096 39 Y HA -0.380 4.169 4.550 -0.002 0.000 0.278 39 Y C 2.186 178.023 175.900 -0.104 0.000 1.192 39 Y CA 1.866 59.942 58.100 -0.040 0.000 1.143 39 Y CB -0.677 37.712 38.460 -0.119 0.000 0.963 39 Y HN 0.080 nan 8.280 nan 0.000 0.505 40 Y N -0.223 120.156 120.300 0.132 0.000 2.314 40 Y HA -0.150 4.399 4.550 -0.001 0.000 0.293 40 Y C 2.193 178.066 175.900 -0.044 0.000 1.129 40 Y CA 1.145 59.256 58.100 0.018 0.000 1.201 40 Y CB -0.174 38.346 38.460 0.101 0.000 0.999 40 Y HN -0.015 nan 8.280 nan 0.000 0.541 41 K N 0.487 120.964 120.400 0.129 0.000 2.209 41 K HA -0.126 4.193 4.320 -0.001 0.000 0.204 41 K C 1.329 177.929 176.600 -0.000 0.000 1.048 41 K CA 1.147 57.473 56.287 0.064 0.000 0.940 41 K CB -0.425 32.115 32.500 0.067 0.000 0.729 41 K HN 0.337 nan 8.250 nan 0.000 0.451 42 N N 0.518 119.179 118.700 -0.066 0.000 2.092 42 N HA -0.106 4.633 4.740 -0.001 0.000 0.189 42 N C 1.320 176.755 175.510 -0.125 0.000 1.040 42 N CA 0.878 53.863 53.050 -0.109 0.000 0.845 42 N CB -0.412 37.975 38.487 -0.168 0.000 1.017 42 N HN 0.113 nan 8.380 nan 0.000 0.426 43 Q N 1.005 120.680 119.800 -0.208 0.000 2.515 43 Q HA -0.123 4.216 4.340 -0.001 0.000 0.215 43 Q C -0.111 175.867 176.000 -0.037 0.000 0.983 43 Q CA 0.433 56.149 55.803 -0.145 0.000 0.905 43 Q CB -1.269 27.359 28.738 -0.184 0.000 0.961 43 Q HN 0.503 nan 8.270 nan 0.000 0.503 44 N N 0.638 119.329 118.700 -0.015 0.000 2.725 44 N HA -0.171 4.568 4.740 -0.001 0.000 0.251 44 N C -1.092 174.440 175.510 0.037 0.000 1.031 44 N CA 0.558 53.615 53.050 0.013 0.000 0.720 44 N CB -0.463 38.023 38.487 -0.000 0.000 0.930 44 N HN 0.019 nan 8.380 nan 0.000 0.543 45 K N 1.360 121.809 120.400 0.082 0.000 2.265 45 K HA 0.230 4.549 4.320 -0.001 0.000 0.267 45 K C -0.621 176.000 176.600 0.035 0.000 0.994 45 K CA -0.604 55.732 56.287 0.082 0.000 0.860 45 K CB 1.206 33.812 32.500 0.177 0.000 1.099 45 K HN 0.370 nan 8.250 nan 0.000 0.448 46 E N 5.031 125.229 120.200 -0.003 0.000 2.220 46 E HA 0.034 4.383 4.350 -0.001 0.000 0.272 46 E C -0.727 175.823 176.600 -0.083 0.000 1.099 46 E CA 0.102 56.486 56.400 -0.027 0.000 0.907 46 E CB -0.096 29.593 29.700 -0.019 0.000 1.022 46 E HN 0.563 nan 8.360 nan 0.000 0.428 47 I N 4.577 125.080 120.570 -0.113 0.000 2.420 47 I HA 0.324 4.494 4.170 -0.001 0.000 0.282 47 I C -0.986 175.066 176.117 -0.109 0.000 1.019 47 I CA -0.887 60.298 61.300 -0.192 0.000 1.130 47 I CB 0.607 38.363 38.000 -0.408 0.000 1.262 47 I HN 0.387 nan 8.210 nan 0.000 0.454 48 K N 7.126 127.476 120.400 -0.083 0.000 2.297 48 K HA 0.420 4.739 4.320 -0.001 0.000 0.286 48 K C -0.953 175.620 176.600 -0.044 0.000 1.053 48 K CA -0.527 55.732 56.287 -0.047 0.000 0.940 48 K CB 1.588 34.067 32.500 -0.035 0.000 1.019 48 K HN 0.447 nan 8.250 nan 0.000 0.475 49 L N 4.657 125.867 121.223 -0.022 0.000 2.362 49 L HA 0.537 4.876 4.340 -0.001 0.000 0.275 49 L C -1.223 175.651 176.870 0.006 0.000 0.998 49 L CA -0.500 54.333 54.840 -0.011 0.000 0.820 49 L CB 1.264 43.322 42.059 -0.001 0.000 1.270 49 L HN 0.592 nan 8.230 nan 0.000 0.415 50 I N 5.038 125.612 120.570 0.006 0.000 2.693 50 I HA 0.477 4.646 4.170 -0.001 0.000 0.303 50 I C -0.937 175.193 176.117 0.021 0.000 1.025 50 I CA -0.831 60.480 61.300 0.019 0.000 1.086 50 I CB 2.088 40.097 38.000 0.015 0.000 1.268 50 I HN 0.480 nan 8.210 nan 0.000 0.440 51 L N 5.308 126.553 121.223 0.036 0.000 2.386 51 L HA 0.659 4.999 4.340 -0.001 0.000 0.271 51 L C -1.164 175.736 176.870 0.050 0.000 0.993 51 L CA -0.881 53.983 54.840 0.041 0.000 0.819 51 L CB 2.326 44.417 42.059 0.053 0.000 1.294 51 L HN 0.226 nan 8.230 nan 0.000 0.414 52 V N 1.022 120.956 119.914 0.033 0.000 2.638 52 V HA 0.486 4.605 4.120 -0.001 0.000 0.306 52 V C -0.882 175.249 176.094 0.061 0.000 1.052 52 V CA -0.738 61.571 62.300 0.015 0.000 0.885 52 V CB 1.705 33.515 31.823 -0.021 0.000 0.999 52 V HN 0.925 nan 8.190 nan 0.000 0.424 53 H N 1.506 120.585 119.070 0.014 0.000 2.834 53 H HA 0.916 5.472 4.556 -0.001 0.000 0.369 53 H C 0.190 175.579 175.328 0.101 0.000 1.174 53 H CA -0.216 55.842 56.048 0.016 0.000 1.165 53 H CB 1.818 31.511 29.762 -0.115 0.000 1.820 53 H HN 0.741 nan 8.280 nan 0.000 0.558 54 G N -0.892 108.071 108.800 0.272 0.000 2.574 54 G HA2 0.379 4.338 3.960 -0.001 0.000 0.248 54 G HA3 0.379 4.338 3.960 -0.001 0.000 0.248 54 G C 0.716 175.852 174.900 0.393 0.000 1.422 54 G CA -0.690 44.566 45.100 0.259 0.000 1.051 54 G HN 0.894 nan 8.290 nan 0.000 0.560 55 G N -1.271 107.700 108.800 0.285 0.000 2.986 55 G HA2 0.416 4.376 3.960 -0.001 0.000 0.213 55 G HA3 0.416 4.376 3.960 -0.001 0.000 0.213 55 G C 1.258 176.318 174.900 0.266 0.000 1.156 55 G CA 1.011 46.227 45.100 0.195 0.000 0.763 55 G HN 1.449 nan 8.290 nan 0.000 0.547 56 G N 0.906 109.932 108.800 0.376 0.000 2.616 56 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.361 56 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.361 56 G C 1.382 176.332 174.900 0.083 0.000 1.361 56 G CA 1.082 46.292 45.100 0.184 0.000 0.969 56 G HN 1.254 nan 8.290 nan 0.000 0.528 57 A N -0.938 121.781 122.820 -0.169 0.000 2.310 57 A HA 0.618 4.937 4.320 -0.001 0.000 0.230 57 A C 1.392 178.669 177.584 -0.512 0.000 1.294 57 A CA 1.303 53.154 52.037 -0.310 0.000 0.898 57 A CB -0.315 18.455 19.000 -0.383 0.000 0.917 57 A HN 0.514 nan 8.150 nan 0.000 0.491 58 F N -1.991 117.784 119.950 -0.292 0.000 2.362 58 F HA 0.250 4.776 4.527 -0.002 0.000 0.264 58 F C 2.451 178.196 175.800 -0.091 0.000 0.905 58 F CA 0.694 58.591 58.000 -0.172 0.000 1.142 58 F CB -0.639 38.239 39.000 -0.203 0.000 1.250 58 F HN 0.240 nan 8.300 nan 0.000 0.771 59 G N 0.552 109.420 108.800 0.113 0.000 2.545 59 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 59 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 59 G C 1.485 176.321 174.900 -0.107 0.000 1.218 59 G CA 1.508 46.578 45.100 -0.050 0.000 0.787 59 G HN 0.359 nan 8.290 nan 0.000 0.571 60 H N 1.738 120.807 119.070 -0.002 0.000 2.254 60 H HA -0.082 4.473 4.556 -0.002 0.000 0.294 60 H C 0.539 175.828 175.328 -0.065 0.000 1.071 60 H CA 1.913 57.943 56.048 -0.031 0.000 1.228 60 H CB -1.719 28.012 29.762 -0.053 0.000 1.358 60 H HN 0.247 nan 8.280 nan 0.000 0.495 61 P HA -0.173 nan 4.420 nan 0.000 0.217 61 P C 2.087 179.349 177.300 -0.062 0.000 1.162 61 P CA 1.367 64.390 63.100 -0.128 0.000 0.901 61 P CB -0.157 31.323 31.700 -0.367 0.000 0.793 62 V N -0.510 119.394 119.914 -0.017 0.000 2.427 62 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 62 V C 2.429 178.620 176.094 0.161 0.000 1.051 62 V CA 2.057 64.411 62.300 0.090 0.000 1.048 62 V CB -1.759 30.138 31.823 0.124 0.000 0.666 62 V HN 0.120 nan 8.190 nan 0.000 0.456 63 A N 0.454 123.343 122.820 0.116 0.000 1.834 63 A HA -0.307 4.012 4.320 -0.001 0.000 0.216 63 A C 2.172 179.853 177.584 0.162 0.000 1.203 63 A CA 2.342 54.485 52.037 0.178 0.000 0.621 63 A CB -0.700 18.375 19.000 0.125 0.000 0.841 63 A HN 0.531 nan 8.150 nan 0.000 0.446 64 K N -0.066 120.372 120.400 0.063 0.000 2.296 64 K HA -0.277 4.043 4.320 -0.001 0.000 0.206 64 K C 1.764 178.345 176.600 -0.032 0.000 1.042 64 K CA 2.051 58.335 56.287 -0.004 0.000 0.934 64 K CB -0.288 32.194 32.500 -0.029 0.000 0.727 64 K HN 0.555 nan 8.250 nan 0.000 0.480 65 K N -0.623 119.766 120.400 -0.018 0.000 2.288 65 K HA -0.087 4.232 4.320 -0.001 0.000 0.201 65 K C 0.810 177.180 176.600 -0.383 0.000 1.048 65 K CA 1.008 57.169 56.287 -0.210 0.000 0.956 65 K CB 0.166 32.499 32.500 -0.278 0.000 0.746 65 K HN 0.284 nan 8.250 nan 0.000 0.461 66 Y N 0.039 120.350 120.300 0.018 0.000 2.612 66 Y HA 0.272 4.821 4.550 -0.002 0.000 0.250 66 Y C 0.041 175.944 175.900 0.006 0.000 1.175 66 Y CA -0.482 57.648 58.100 0.050 0.000 1.205 66 Y CB 0.661 39.187 38.460 0.110 0.000 1.201 66 Y HN -0.170 nan 8.280 nan 0.000 0.532 67 L N 2.138 123.353 121.223 -0.013 0.000 2.280 67 L HA 0.389 4.728 4.340 -0.001 0.000 0.287 67 L C -0.262 176.524 176.870 -0.141 0.000 1.023 67 L CA -0.487 54.224 54.840 -0.215 0.000 0.819 67 L CB 1.407 43.284 42.059 -0.304 0.000 1.212 67 L HN 0.028 nan 8.230 nan 0.000 0.420 68 K N 4.383 124.709 120.400 -0.123 0.000 2.221 68 K HA 0.462 4.782 4.320 -0.001 0.000 0.258 68 K C -0.770 175.778 176.600 -0.087 0.000 0.944 68 K CA -0.779 55.458 56.287 -0.084 0.000 0.823 68 K CB 1.621 34.093 32.500 -0.046 0.000 1.113 68 K HN 0.363 nan 8.250 nan 0.000 0.431 69 I N 3.561 124.087 120.570 -0.074 0.000 2.416 69 I HA 0.156 4.325 4.170 -0.001 0.000 0.288 69 I C -0.240 175.851 176.117 -0.044 0.000 1.051 69 I CA 0.364 61.625 61.300 -0.064 0.000 1.375 69 I CB 0.945 38.909 38.000 -0.060 0.000 1.407 69 I HN 0.822 nan 8.210 nan 0.000 0.516 70 E N 6.138 126.315 120.200 -0.038 0.000 2.313 70 E HA 0.194 4.543 4.350 -0.001 0.000 0.280 70 E C -1.202 175.387 176.600 -0.020 0.000 0.898 70 E CA -0.438 55.948 56.400 -0.024 0.000 0.803 70 E CB 0.850 30.541 29.700 -0.015 0.000 1.286 70 E HN 0.552 nan 8.360 nan 0.000 0.401 71 D N 3.491 123.881 120.400 -0.017 0.000 2.772 71 D HA -0.187 4.452 4.640 -0.001 0.000 0.233 71 D C 0.682 176.972 176.300 -0.018 0.000 1.143 71 D CA 1.838 55.830 54.000 -0.014 0.000 0.700 71 D CB -1.475 39.320 40.800 -0.008 0.000 1.076 71 D HN 1.027 nan 8.370 nan 0.000 0.430 72 G N -0.430 108.355 108.800 -0.025 0.000 2.198 72 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.260 72 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.260 72 G C 0.032 174.912 174.900 -0.033 0.000 1.025 72 G CA 0.776 45.858 45.100 -0.030 0.000 0.769 72 G HN 0.525 nan 8.290 nan 0.000 0.507 73 K N 0.280 120.659 120.400 -0.035 0.000 2.413 73 K HA 0.401 4.720 4.320 -0.001 0.000 0.257 73 K C 0.285 176.847 176.600 -0.064 0.000 0.946 73 K CA -0.910 55.354 56.287 -0.037 0.000 0.823 73 K CB 1.623 34.112 32.500 -0.018 0.000 1.109 73 K HN 0.414 nan 8.250 nan 0.000 0.427 74 K N 3.522 123.868 120.400 -0.090 0.000 2.419 74 K HA 0.113 4.432 4.320 -0.001 0.000 0.282 74 K C -0.422 176.068 176.600 -0.183 0.000 1.056 74 K CA 0.047 56.236 56.287 -0.164 0.000 1.035 74 K CB 0.230 32.614 32.500 -0.194 0.000 0.921 74 K HN 0.343 nan 8.250 nan 0.000 0.472 75 I N 4.788 125.237 120.570 -0.201 0.000 2.418 75 I HA 0.272 4.441 4.170 -0.001 0.000 0.287 75 I C -0.561 175.465 176.117 -0.151 0.000 1.008 75 I CA -1.116 60.120 61.300 -0.108 0.000 1.104 75 I CB 0.778 38.768 38.000 -0.016 0.000 1.264 75 I HN 0.552 nan 8.210 nan 0.000 0.438 76 F N 6.660 126.662 119.950 0.087 0.000 2.412 76 F HA 0.425 4.951 4.527 -0.002 0.000 0.348 76 F C 0.465 176.319 175.800 0.091 0.000 1.102 76 F CA -0.093 57.956 58.000 0.082 0.000 1.196 76 F CB 1.033 40.074 39.000 0.068 0.000 1.144 76 F HN 0.335 nan 8.300 nan 0.000 0.541 77 I N 2.206 122.943 120.570 0.278 0.000 3.239 77 I HA 0.406 4.576 4.170 -0.001 0.000 0.314 77 I C -0.297 175.964 176.117 0.241 0.000 1.126 77 I CA -1.046 60.379 61.300 0.207 0.000 0.973 77 I CB 1.569 39.651 38.000 0.136 0.000 1.252 77 I HN 0.609 nan 8.210 nan 0.000 0.463 78 N N 3.463 122.277 118.700 0.189 0.000 2.701 78 N HA -0.201 4.538 4.740 -0.001 0.000 0.250 78 N C 0.642 176.236 175.510 0.140 0.000 1.046 78 N CA 0.809 53.980 53.050 0.203 0.000 0.733 78 N CB -0.784 37.877 38.487 0.290 0.000 0.973 78 N HN 0.553 nan 8.380 nan 0.000 0.541 79 M N -0.084 119.521 119.600 0.009 0.000 2.549 79 M HA -0.048 4.431 4.480 -0.001 0.000 0.260 79 M C 1.635 177.888 176.300 -0.080 0.000 1.076 79 M CA 0.991 56.172 55.300 -0.198 0.000 1.090 79 M CB -0.391 31.846 32.600 -0.604 0.000 1.418 79 M HN 0.144 nan 8.290 nan 0.000 0.486 80 E N 0.427 120.636 120.200 0.014 0.000 2.219 80 E HA -0.182 4.167 4.350 -0.001 0.000 0.198 80 E C 1.751 178.385 176.600 0.056 0.000 0.998 80 E CA 1.004 57.429 56.400 0.041 0.000 0.818 80 E CB -0.070 29.665 29.700 0.058 0.000 0.741 80 E HN 0.464 nan 8.360 nan 0.000 0.477 81 K N -0.852 119.574 120.400 0.043 0.000 2.387 81 K HA 0.124 4.443 4.320 -0.001 0.000 0.197 81 K C 2.040 178.525 176.600 -0.193 0.000 1.127 81 K CA 0.707 57.031 56.287 0.061 0.000 0.950 81 K CB 0.405 33.021 32.500 0.193 0.000 1.017 81 K HN 0.138 nan 8.250 nan 0.000 0.519 82 G N 0.513 108.981 108.800 -0.552 0.000 2.408 82 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 82 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 82 G C 1.441 176.003 174.900 -0.564 0.000 1.150 82 G CA 0.263 44.614 45.100 -1.248 0.000 0.776 82 G HN 0.173 nan 8.290 nan 0.000 0.542 83 F N 0.002 119.719 119.950 -0.388 0.000 2.102 83 F HA 0.008 4.535 4.527 -0.001 0.000 0.298 83 F C 2.394 178.165 175.800 -0.048 0.000 1.105 83 F CA 1.676 59.540 58.000 -0.226 0.000 1.239 83 F CB -0.103 38.815 39.000 -0.137 0.000 0.991 83 F HN 0.291 nan 8.300 nan 0.000 0.474 84 W N 1.370 122.717 121.300 0.079 0.000 2.379 84 W HA -0.179 4.481 4.660 -0.001 0.000 0.307 84 W C 1.912 178.414 176.519 -0.029 0.000 1.200 84 W CA 1.646 59.025 57.345 0.056 0.000 1.297 84 W CB -0.372 29.120 29.460 0.054 0.000 1.140 84 W HN 0.071 nan 8.180 nan 0.000 0.507 85 E N 0.539 120.561 120.200 -0.297 0.000 2.153 85 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 85 E C 2.037 178.433 176.600 -0.341 0.000 0.988 85 E CA 1.677 57.838 56.400 -0.398 0.000 0.811 85 E CB -0.292 29.323 29.700 -0.141 0.000 0.746 85 E HN 0.438 nan 8.360 nan 0.000 0.466 86 I N 0.547 120.925 120.570 -0.319 0.000 2.333 86 I HA -0.218 3.952 4.170 -0.001 0.000 0.246 86 I C 2.515 178.471 176.117 -0.269 0.000 1.106 86 I CA 0.761 61.908 61.300 -0.255 0.000 1.411 86 I CB -0.390 37.433 38.000 -0.296 0.000 1.082 86 I HN 0.066 nan 8.210 nan 0.000 0.420 87 Q N 0.892 120.501 119.800 -0.318 0.000 2.045 87 Q HA -0.287 4.052 4.340 -0.001 0.000 0.206 87 Q C 2.398 178.205 176.000 -0.322 0.000 0.991 87 Q CA 2.045 57.719 55.803 -0.215 0.000 0.851 87 Q CB -0.235 28.514 28.738 0.018 0.000 0.911 87 Q HN 0.363 nan 8.270 nan 0.000 0.418 88 R N 0.010 120.083 120.500 -0.713 0.000 2.091 88 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 88 R C 2.140 178.254 176.300 -0.309 0.000 1.136 88 R CA 1.425 57.070 56.100 -0.757 0.000 0.959 88 R CB -0.299 29.309 30.300 -1.155 0.000 0.856 88 R HN 0.266 nan 8.270 nan 0.000 0.437 89 A N 0.716 123.421 122.820 -0.192 0.000 1.877 89 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 89 A C 2.129 179.733 177.584 0.034 0.000 1.186 89 A CA 1.540 53.610 52.037 0.056 0.000 0.620 89 A CB -0.372 18.720 19.000 0.154 0.000 0.822 89 A HN 0.297 nan 8.150 nan 0.000 0.443 90 M N -0.782 118.789 119.600 -0.049 0.000 2.296 90 M HA -0.052 4.427 4.480 -0.001 0.000 0.265 90 M C 2.080 178.204 176.300 -0.294 0.000 1.064 90 M CA 1.236 56.464 55.300 -0.119 0.000 1.109 90 M CB -1.184 31.364 32.600 -0.087 0.000 1.396 90 M HN 0.404 nan 8.290 nan 0.000 0.430 91 R N -0.683 119.698 120.500 -0.199 0.000 2.066 91 R HA -0.031 4.308 4.340 -0.001 0.000 0.232 91 R C 2.470 178.685 176.300 -0.142 0.000 1.131 91 R CA 0.853 56.863 56.100 -0.150 0.000 0.955 91 R CB -0.122 30.148 30.300 -0.050 0.000 0.851 91 R HN 0.222 nan 8.270 nan 0.000 0.432 92 R N 0.085 120.505 120.500 -0.134 0.000 2.103 92 R HA -0.187 4.153 4.340 -0.001 0.000 0.234 92 R C 2.126 178.256 176.300 -0.283 0.000 1.132 92 R CA 1.659 57.669 56.100 -0.150 0.000 0.925 92 R CB -0.850 29.401 30.300 -0.083 0.000 0.842 92 R HN 0.193 nan 8.270 nan 0.000 0.430 93 F N 2.126 121.611 119.950 -0.775 0.000 2.192 93 F HA -0.232 4.293 4.527 -0.002 0.000 0.301 93 F C 2.076 177.576 175.800 -0.499 0.000 1.079 93 F CA 1.719 59.191 58.000 -0.880 0.000 1.303 93 F CB -0.683 37.785 39.000 -0.888 0.000 1.024 93 F HN 0.107 nan 8.300 nan 0.000 0.494 94 N N 0.118 118.609 118.700 -0.349 0.000 2.171 94 N HA -0.151 4.588 4.740 -0.001 0.000 0.184 94 N C 1.636 177.027 175.510 -0.198 0.000 1.021 94 N CA 1.576 54.451 53.050 -0.292 0.000 0.854 94 N CB -0.461 37.882 38.487 -0.240 0.000 0.994 94 N HN 0.361 nan 8.380 nan 0.000 0.426 95 N N -0.074 118.543 118.700 -0.138 0.000 2.058 95 N HA -0.105 4.634 4.740 -0.001 0.000 0.191 95 N C 1.712 177.185 175.510 -0.062 0.000 1.037 95 N CA 1.296 54.308 53.050 -0.064 0.000 0.848 95 N CB -0.101 38.372 38.487 -0.024 0.000 1.021 95 N HN 0.258 nan 8.380 nan 0.000 0.422 96 I N 1.381 121.900 120.570 -0.085 0.000 2.151 96 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 96 I C 2.130 178.198 176.117 -0.082 0.000 1.080 96 I CA 1.256 62.543 61.300 -0.020 0.000 1.339 96 I CB -0.226 37.759 38.000 -0.026 0.000 1.039 96 I HN 0.135 nan 8.210 nan 0.000 0.409 97 I N 0.286 120.690 120.570 -0.278 0.000 2.202 97 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 97 I C 2.408 178.441 176.117 -0.139 0.000 1.091 97 I CA 1.567 62.681 61.300 -0.311 0.000 1.368 97 I CB -0.228 37.377 38.000 -0.658 0.000 1.058 97 I HN 0.144 nan 8.210 nan 0.000 0.410 98 I N 0.410 120.916 120.570 -0.106 0.000 2.315 98 I HA -0.264 3.905 4.170 -0.001 0.000 0.248 98 I C 2.033 178.163 176.117 0.021 0.000 1.117 98 I CA 1.174 62.460 61.300 -0.023 0.000 1.404 98 I CB -0.446 37.553 38.000 -0.001 0.000 1.071 98 I HN 0.220 nan 8.210 nan 0.000 0.419 99 D N 0.644 121.060 120.400 0.028 0.000 2.104 99 D HA -0.161 4.478 4.640 -0.001 0.000 0.194 99 D C 2.207 178.565 176.300 0.097 0.000 0.994 99 D CA 1.749 55.785 54.000 0.060 0.000 0.830 99 D CB -0.453 40.388 40.800 0.069 0.000 0.959 99 D HN 0.243 nan 8.370 nan 0.000 0.452 100 T N 1.237 115.862 114.554 0.120 0.000 2.684 100 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 100 T C 2.239 177.086 174.700 0.245 0.000 1.036 100 T CA 0.676 62.895 62.100 0.198 0.000 1.148 100 T CB -0.363 68.620 68.868 0.191 0.000 0.863 100 T HN 0.133 nan 8.240 nan 0.000 0.436 101 L N 0.745 122.048 121.223 0.134 0.000 2.079 101 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 101 L C 3.029 179.999 176.870 0.166 0.000 1.081 101 L CA 1.110 56.027 54.840 0.128 0.000 0.752 101 L CB -0.606 41.486 42.059 0.055 0.000 0.896 101 L HN 0.189 nan 8.230 nan 0.000 0.433 102 Q N -0.116 119.757 119.800 0.121 0.000 2.167 102 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 102 Q C 2.510 178.565 176.000 0.091 0.000 0.970 102 Q CA 1.791 57.651 55.803 0.094 0.000 0.855 102 Q CB -0.230 28.546 28.738 0.063 0.000 0.911 102 Q HN 0.634 nan 8.270 nan 0.000 0.438 103 S N -0.991 114.771 115.700 0.102 0.000 2.474 103 S HA -0.098 4.371 4.470 -0.001 0.000 0.235 103 S C 1.157 175.687 174.600 -0.117 0.000 0.997 103 S CA 0.493 58.688 58.200 -0.007 0.000 0.949 103 S CB -0.283 62.897 63.200 -0.034 0.000 0.766 103 S HN 0.350 nan 8.310 nan 0.000 0.517 104 Y N 1.769 122.090 120.300 0.036 0.000 2.625 104 Y HA 0.285 4.834 4.550 -0.001 0.000 0.285 104 Y C 0.123 176.046 175.900 0.038 0.000 1.168 104 Y CA -0.580 57.543 58.100 0.038 0.000 1.250 104 Y CB -0.032 38.455 38.460 0.045 0.000 1.130 104 Y HN 0.135 nan 8.280 nan 0.000 0.526 105 D N 0.617 121.091 120.400 0.123 0.000 2.837 105 D HA -0.224 4.416 4.640 -0.001 0.000 0.230 105 D C -0.367 175.996 176.300 0.104 0.000 1.152 105 D CA 0.829 54.883 54.000 0.090 0.000 0.736 105 D CB -1.230 39.611 40.800 0.068 0.000 1.084 105 D HN 0.388 nan 8.370 nan 0.000 0.429 106 I N 1.576 122.219 120.570 0.122 0.000 2.312 106 I HA 0.113 4.282 4.170 -0.001 0.000 0.291 106 I C -1.484 174.677 176.117 0.074 0.000 1.031 106 I CA -1.731 59.627 61.300 0.097 0.000 1.293 106 I CB 1.093 39.151 38.000 0.098 0.000 1.403 106 I HN -0.272 nan 8.210 nan 0.000 0.484 107 P HA 0.069 nan 4.420 nan 0.000 0.232 107 P C -0.119 177.210 177.300 0.047 0.000 1.738 107 P CA -0.052 63.078 63.100 0.050 0.000 0.948 107 P CB -0.235 31.491 31.700 0.043 0.000 1.943 108 A N 1.479 124.330 122.820 0.051 0.000 2.407 108 A HA 0.500 4.819 4.320 -0.001 0.000 0.248 108 A C 0.374 177.987 177.584 0.048 0.000 1.082 108 A CA -0.209 51.858 52.037 0.049 0.000 0.785 108 A CB 0.502 19.531 19.000 0.048 0.000 1.020 108 A HN 0.324 nan 8.150 nan 0.000 0.489 109 V N -0.410 119.537 119.914 0.054 0.000 3.049 109 V HA 0.779 4.898 4.120 -0.001 0.000 0.309 109 V C -0.062 176.077 176.094 0.075 0.000 1.148 109 V CA -0.234 62.099 62.300 0.056 0.000 0.990 109 V CB 1.345 33.196 31.823 0.046 0.000 1.039 109 V HN 1.235 nan 8.190 nan 0.000 0.430 110 S N 4.049 119.797 115.700 0.081 0.000 2.523 110 S HA 0.640 5.109 4.470 -0.001 0.000 0.275 110 S C -0.376 174.295 174.600 0.119 0.000 1.281 110 S CA -0.539 57.733 58.200 0.119 0.000 1.050 110 S CB 0.056 63.329 63.200 0.121 0.000 0.937 110 S HN 0.676 nan 8.310 nan 0.000 0.492 111 I N 4.957 125.612 120.570 0.143 0.000 2.382 111 I HA 0.310 4.479 4.170 -0.001 0.000 0.286 111 I C 0.016 176.174 176.117 0.068 0.000 1.002 111 I CA -0.229 61.147 61.300 0.127 0.000 1.135 111 I CB 1.341 39.430 38.000 0.149 0.000 1.288 111 I HN 0.781 nan 8.210 nan 0.000 0.448 112 Q N 8.477 128.359 119.800 0.137 0.000 2.462 112 Q HA 0.366 4.705 4.340 -0.001 0.000 0.247 112 Q C -2.034 174.017 176.000 0.086 0.000 1.044 112 Q CA -1.540 54.310 55.803 0.079 0.000 0.803 112 Q CB 2.017 30.896 28.738 0.236 0.000 1.190 112 Q HN 0.295 nan 8.270 nan 0.000 0.507 113 P HA -0.229 nan 4.420 nan 0.000 0.215 113 P C 1.273 178.373 177.300 -0.334 0.000 1.153 113 P CA 1.787 64.583 63.100 -0.507 0.000 0.853 113 P CB 0.135 31.542 31.700 -0.487 0.000 0.788 114 S N -1.403 114.227 115.700 -0.117 0.000 2.441 114 S HA -0.191 4.279 4.470 -0.001 0.000 0.242 114 S C 1.960 176.676 174.600 0.193 0.000 1.018 114 S CA 1.892 60.121 58.200 0.048 0.000 0.988 114 S CB -1.551 61.671 63.200 0.037 0.000 0.778 114 S HN 0.062 nan 8.310 nan 0.000 0.498 115 S N 0.631 116.449 115.700 0.197 0.000 2.470 115 S HA 0.262 4.732 4.470 -0.001 0.000 0.225 115 S C 1.144 175.914 174.600 0.283 0.000 1.006 115 S CA 0.858 59.214 58.200 0.260 0.000 0.934 115 S CB -0.274 63.087 63.200 0.269 0.000 0.778 115 S HN 0.931 nan 8.310 nan 0.000 0.517 116 F N -1.807 118.107 119.950 -0.059 0.000 2.897 116 F HA 0.501 5.027 4.527 -0.002 0.000 0.364 116 F C -0.091 175.628 175.800 -0.135 0.000 0.940 116 F CA -0.556 57.391 58.000 -0.089 0.000 1.106 116 F CB 0.306 39.247 39.000 -0.098 0.000 1.034 116 F HN -0.255 nan 8.300 nan 0.000 0.583 117 V N 3.229 122.627 119.914 -0.861 0.000 2.649 117 V HA 0.423 4.542 4.120 -0.001 0.000 0.292 117 V C -0.036 175.888 176.094 -0.283 0.000 1.055 117 V CA -0.632 61.225 62.300 -0.738 0.000 1.023 117 V CB 1.490 32.722 31.823 -0.985 0.000 0.992 117 V HN 0.092 nan 8.190 nan 0.000 0.480 118 V N 5.392 125.198 119.914 -0.180 0.000 2.483 118 V HA 0.425 4.544 4.120 -0.001 0.000 0.297 118 V C -0.408 175.667 176.094 -0.032 0.000 1.027 118 V CA -0.484 61.781 62.300 -0.059 0.000 0.855 118 V CB 1.540 33.336 31.823 -0.046 0.000 0.995 118 V HN 0.687 nan 8.190 nan 0.000 0.424 119 F N 2.831 122.734 119.950 -0.077 0.000 2.251 119 F HA 0.860 5.386 4.527 -0.001 0.000 0.302 119 F C 1.109 176.891 175.800 -0.031 0.000 1.143 119 F CA 1.490 59.460 58.000 -0.049 0.000 1.104 119 F CB 1.391 40.373 39.000 -0.030 0.000 1.516 119 F HN 0.808 nan 8.300 nan 0.000 0.511 120 G N 1.451 110.427 108.800 0.294 0.000 2.582 120 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.222 120 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.222 120 G C -0.112 174.797 174.900 0.015 0.000 1.311 120 G CA -0.301 44.895 45.100 0.159 0.000 0.915 120 G HN 0.706 nan 8.290 nan 0.000 0.528 121 D N 0.216 120.629 120.400 0.021 0.000 1.702 121 D HA -0.184 4.455 4.640 -0.001 0.000 0.598 121 D C 1.564 177.831 176.300 -0.056 0.000 0.885 121 D CA 1.961 55.958 54.000 -0.006 0.000 1.652 121 D CB -0.034 40.763 40.800 -0.004 0.000 1.098 121 D HN 0.613 nan 8.370 nan 0.000 0.374 122 K N -0.354 120.008 120.400 -0.063 0.000 2.179 122 K HA 0.315 4.634 4.320 -0.001 0.000 0.238 122 K C -0.489 176.001 176.600 -0.183 0.000 1.033 122 K CA -0.746 55.486 56.287 -0.090 0.000 0.926 122 K CB 0.570 33.046 32.500 -0.041 0.000 1.151 122 K HN 0.091 nan 8.250 nan 0.000 0.492 123 L N 3.314 124.410 121.223 -0.212 0.000 2.287 123 L HA 0.315 4.654 4.340 -0.001 0.000 0.280 123 L C -0.715 176.040 176.870 -0.192 0.000 1.055 123 L CA 0.091 54.724 54.840 -0.344 0.000 0.863 123 L CB -0.163 41.605 42.059 -0.485 0.000 1.245 123 L HN 0.399 nan 8.230 nan 0.000 0.432 124 I N 5.829 126.318 120.570 -0.135 0.000 2.406 124 I HA 0.151 4.320 4.170 -0.001 0.000 0.293 124 I C -0.500 175.613 176.117 -0.007 0.000 1.101 124 I CA 0.407 61.688 61.300 -0.031 0.000 1.334 124 I CB -0.146 37.837 38.000 -0.028 0.000 1.421 124 I HN 0.580 nan 8.210 nan 0.000 0.513 125 F N 6.160 126.053 119.950 -0.096 0.000 3.358 125 F HA 0.181 4.707 4.527 -0.002 0.000 0.396 125 F C -0.396 175.515 175.800 0.185 0.000 1.225 125 F CA -1.117 56.832 58.000 -0.085 0.000 1.280 125 F CB 0.675 39.441 39.000 -0.389 0.000 2.012 125 F HN 0.352 nan 8.300 nan 0.000 0.685 126 D N 3.646 124.410 120.400 0.605 0.000 2.349 126 D HA 0.025 4.664 4.640 -0.001 0.000 0.266 126 D C 1.288 177.910 176.300 0.536 0.000 1.293 126 D CA 0.408 54.686 54.000 0.463 0.000 0.926 126 D CB 1.414 42.391 40.800 0.295 0.000 1.090 126 D HN 0.576 nan 8.370 nan 0.000 0.502 127 T N -0.055 114.733 114.554 0.391 0.000 3.169 127 T HA 0.009 4.358 4.350 -0.001 0.000 0.250 127 T C 1.752 176.547 174.700 0.157 0.000 1.111 127 T CA 0.026 62.297 62.100 0.286 0.000 1.010 127 T CB 0.025 68.957 68.868 0.106 0.000 0.984 127 T HN 0.127 nan 8.240 nan 0.000 0.537 128 S N 2.086 117.864 115.700 0.130 0.000 2.368 128 S HA -0.123 4.346 4.470 -0.001 0.000 0.226 128 S C 2.565 177.190 174.600 0.042 0.000 1.044 128 S CA 1.473 59.712 58.200 0.065 0.000 1.062 128 S CB -0.940 62.289 63.200 0.048 0.000 0.931 128 S HN 0.834 nan 8.310 nan 0.000 0.440 129 A N 1.135 123.972 122.820 0.027 0.000 1.908 129 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 129 A C 2.096 179.696 177.584 0.026 0.000 1.181 129 A CA 1.369 53.403 52.037 -0.004 0.000 0.627 129 A CB -0.755 18.200 19.000 -0.074 0.000 0.818 129 A HN 0.509 nan 8.150 nan 0.000 0.445 130 I N -0.428 120.185 120.570 0.071 0.000 2.226 130 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 130 I C 2.443 178.587 176.117 0.044 0.000 1.100 130 I CA 1.580 62.927 61.300 0.078 0.000 1.374 130 I CB -0.303 37.773 38.000 0.128 0.000 1.057 130 I HN 0.324 nan 8.210 nan 0.000 0.413 131 K N 0.402 120.824 120.400 0.036 0.000 2.026 131 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 131 K C 2.070 178.677 176.600 0.012 0.000 1.048 131 K CA 1.182 57.479 56.287 0.016 0.000 0.929 131 K CB -0.192 32.315 32.500 0.011 0.000 0.713 131 K HN 0.256 nan 8.250 nan 0.000 0.439 132 E N 0.968 121.176 120.200 0.013 0.000 2.038 132 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 132 E C 2.066 178.672 176.600 0.009 0.000 1.000 132 E CA 1.428 57.832 56.400 0.008 0.000 0.803 132 E CB -0.247 29.456 29.700 0.005 0.000 0.750 132 E HN 0.332 nan 8.360 nan 0.000 0.448 133 M N 0.310 119.919 119.600 0.014 0.000 2.106 133 M HA -0.206 4.273 4.480 -0.001 0.000 0.259 133 M C 2.443 178.752 176.300 0.016 0.000 1.068 133 M CA 1.358 56.668 55.300 0.017 0.000 1.100 133 M CB -0.391 32.224 32.600 0.025 0.000 1.351 133 M HN 0.065 nan 8.290 nan 0.000 0.404 134 L N -0.290 120.942 121.223 0.014 0.000 2.093 134 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 134 L C 2.376 179.248 176.870 0.004 0.000 1.085 134 L CA 1.250 56.095 54.840 0.008 0.000 0.755 134 L CB -0.641 41.420 42.059 0.003 0.000 0.904 134 L HN 0.288 nan 8.230 nan 0.000 0.435 135 K N -0.119 120.283 120.400 0.003 0.000 2.281 135 K HA -0.133 4.186 4.320 -0.001 0.000 0.203 135 K C 1.799 178.402 176.600 0.004 0.000 1.046 135 K CA 0.813 57.101 56.287 0.002 0.000 0.938 135 K CB 0.022 32.523 32.500 0.002 0.000 0.737 135 K HN 0.238 nan 8.250 nan 0.000 0.458 136 R N 0.162 120.666 120.500 0.007 0.000 2.317 136 R HA 0.098 4.438 4.340 -0.001 0.000 0.208 136 R C 0.096 176.403 176.300 0.012 0.000 0.914 136 R CA 0.105 56.211 56.100 0.010 0.000 1.060 136 R CB -0.788 29.518 30.300 0.011 0.000 1.015 136 R HN 0.329 nan 8.270 nan 0.000 0.498 137 N N 0.286 118.992 118.700 0.011 0.000 2.776 137 N HA -0.165 4.574 4.740 -0.001 0.000 0.250 137 N C -0.832 174.690 175.510 0.020 0.000 1.112 137 N CA 0.053 53.110 53.050 0.013 0.000 0.733 137 N CB -1.115 37.381 38.487 0.015 0.000 1.097 137 N HN 0.135 nan 8.380 nan 0.000 0.558 138 L N 0.602 121.837 121.223 0.021 0.000 2.439 138 L HA 0.399 4.739 4.340 -0.001 0.000 0.261 138 L C 0.740 177.628 176.870 0.030 0.000 1.153 138 L CA -0.497 54.359 54.840 0.027 0.000 0.808 138 L CB 1.014 43.089 42.059 0.027 0.000 1.126 138 L HN -0.158 nan 8.230 nan 0.000 0.460 139 V N 2.878 122.814 119.914 0.037 0.000 2.275 139 V HA 0.241 4.360 4.120 -0.001 0.000 0.272 139 V C -2.188 173.935 176.094 0.048 0.000 1.028 139 V CA -1.661 60.662 62.300 0.039 0.000 0.810 139 V CB 0.999 32.846 31.823 0.041 0.000 1.043 139 V HN 0.565 nan 8.190 nan 0.000 0.453 140 P HA 0.129 nan 4.420 nan 0.000 0.267 140 P C -0.544 176.803 177.300 0.077 0.000 1.205 140 P CA 0.154 63.294 63.100 0.068 0.000 0.765 140 P CB 0.769 32.514 31.700 0.075 0.000 0.828 141 V N 5.809 125.779 119.914 0.094 0.000 2.334 141 V HA 0.327 4.447 4.120 -0.001 0.000 0.281 141 V C 0.437 176.610 176.094 0.133 0.000 1.016 141 V CA -0.427 61.944 62.300 0.117 0.000 0.832 141 V CB 0.643 32.543 31.823 0.128 0.000 0.999 141 V HN 0.386 nan 8.190 nan 0.000 0.439 142 I N 5.076 125.695 120.570 0.081 0.000 2.488 142 I HA 0.626 4.795 4.170 -0.001 0.000 0.299 142 I C -0.176 175.850 176.117 -0.151 0.000 0.984 142 I CA -0.614 60.685 61.300 -0.003 0.000 1.250 142 I CB 1.643 39.673 38.000 0.051 0.000 1.389 142 I HN 0.841 nan 8.210 nan 0.000 0.488 143 H N 1.513 120.432 119.070 -0.251 0.000 2.851 143 H HA 0.659 5.214 4.556 -0.001 0.000 0.372 143 H C -0.154 175.029 175.328 -0.241 0.000 1.158 143 H CA -0.915 54.805 56.048 -0.547 0.000 1.159 143 H CB 0.978 30.319 29.762 -0.701 0.000 1.757 143 H HN 0.718 nan 8.280 nan 0.000 0.546 144 G N 1.061 109.813 108.800 -0.080 0.000 2.474 144 G HA2 0.329 4.288 3.960 -0.001 0.000 0.233 144 G HA3 0.329 4.288 3.960 -0.001 0.000 0.233 144 G C -0.702 174.225 174.900 0.045 0.000 1.278 144 G CA 0.451 45.539 45.100 -0.020 0.000 0.861 144 G HN 0.817 nan 8.290 nan 0.000 0.567 145 D N -0.258 120.116 120.400 -0.045 0.000 2.639 145 D HA 0.309 4.948 4.640 -0.001 0.000 0.271 145 D C -0.828 175.375 176.300 -0.161 0.000 1.254 145 D CA -0.703 53.261 54.000 -0.060 0.000 0.810 145 D CB 1.867 42.604 40.800 -0.106 0.000 1.351 145 D HN 0.261 nan 8.370 nan 0.000 0.427 146 I N 1.620 122.027 120.570 -0.273 0.000 2.575 146 I HA 0.465 4.634 4.170 -0.001 0.000 0.285 146 I C -0.519 175.394 176.117 -0.340 0.000 1.085 146 I CA 0.037 61.088 61.300 -0.415 0.000 1.403 146 I CB 0.793 38.351 38.000 -0.736 0.000 1.409 146 I HN 0.249 nan 8.210 nan 0.000 0.557 147 V N 6.184 125.997 119.914 -0.167 0.000 3.048 147 V HA 0.526 4.645 4.120 -0.001 0.000 0.303 147 V C -0.398 175.791 176.094 0.158 0.000 1.214 147 V CA -1.048 61.276 62.300 0.039 0.000 0.984 147 V CB 1.508 33.321 31.823 -0.016 0.000 1.054 147 V HN 0.582 nan 8.190 nan 0.000 0.430 148 I N 2.662 123.357 120.570 0.208 0.000 2.752 148 I HA 0.290 4.460 4.170 -0.001 0.000 0.287 148 I C 0.067 176.202 176.117 0.029 0.000 1.188 148 I CA 0.892 62.240 61.300 0.081 0.000 1.427 148 I CB 0.711 38.712 38.000 0.002 0.000 1.365 148 I HN 0.937 nan 8.210 nan 0.000 0.585 149 D N 5.238 125.608 120.400 -0.049 0.000 2.469 149 D HA 0.081 4.720 4.640 -0.001 0.000 0.251 149 D C 0.465 176.741 176.300 -0.039 0.000 1.173 149 D CA -0.385 53.625 54.000 0.016 0.000 0.882 149 D CB 1.087 41.919 40.800 0.054 0.000 1.129 149 D HN 0.515 nan 8.370 nan 0.000 0.549 150 D N 3.001 123.390 120.400 -0.018 0.000 2.403 150 D HA -0.159 4.480 4.640 -0.001 0.000 0.227 150 D C 0.995 177.282 176.300 -0.021 0.000 0.995 150 D CA 0.940 54.919 54.000 -0.035 0.000 0.928 150 D CB 0.356 41.142 40.800 -0.023 0.000 0.887 150 D HN 0.401 nan 8.370 nan 0.000 0.529 151 K N -0.832 119.568 120.400 -0.001 0.000 2.412 151 K HA 0.144 4.463 4.320 -0.001 0.000 0.201 151 K C 1.125 177.730 176.600 0.009 0.000 1.275 151 K CA -0.185 56.108 56.287 0.011 0.000 0.910 151 K CB 0.459 32.980 32.500 0.035 0.000 1.346 151 K HN -0.140 nan 8.250 nan 0.000 0.490 152 N N 0.022 118.735 118.700 0.021 0.000 2.280 152 N HA 0.082 4.821 4.740 -0.001 0.000 0.192 152 N C 0.845 176.350 175.510 -0.009 0.000 1.109 152 N CA 0.972 54.042 53.050 0.034 0.000 0.855 152 N CB 1.452 39.984 38.487 0.075 0.000 0.974 152 N HN 0.496 nan 8.380 nan 0.000 0.482 153 G N 0.547 109.271 108.800 -0.126 0.000 3.329 153 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.220 153 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.220 153 G C -0.344 174.141 174.900 -0.692 0.000 1.358 153 G CA 0.327 45.180 45.100 -0.412 0.000 0.856 153 G HN 0.360 nan 8.290 nan 0.000 0.551 154 Y N 0.138 120.450 120.300 0.019 0.000 2.553 154 Y HA 0.875 5.425 4.550 -0.001 0.000 0.347 154 Y C 0.384 176.213 175.900 -0.119 0.000 1.019 154 Y CA -0.565 57.444 58.100 -0.151 0.000 1.032 154 Y CB 2.120 40.319 38.460 -0.436 0.000 1.284 154 Y HN 0.641 nan 8.280 nan 0.000 0.466 155 R N 1.433 121.876 120.500 -0.094 0.000 2.728 155 R HA 0.537 4.877 4.340 -0.001 0.000 0.259 155 R C -2.403 173.799 176.300 -0.164 0.000 1.057 155 R CA -0.571 55.504 56.100 -0.041 0.000 0.908 155 R CB 1.359 31.556 30.300 -0.172 0.000 1.259 155 R HN 0.829 nan 8.270 nan 0.000 0.472 156 I N 5.074 125.585 120.570 -0.097 0.000 2.307 156 I HA 0.270 4.440 4.170 -0.001 0.000 0.287 156 I C 0.528 176.536 176.117 -0.183 0.000 1.054 156 I CA -0.563 60.669 61.300 -0.114 0.000 1.218 156 I CB 1.115 39.112 38.000 -0.005 0.000 1.398 156 I HN 0.520 nan 8.210 nan 0.000 0.475 157 I N 6.558 127.033 120.570 -0.158 0.000 2.648 157 I HA 0.046 4.215 4.170 -0.001 0.000 0.284 157 I C 0.720 176.841 176.117 0.006 0.000 1.153 157 I CA 0.580 61.856 61.300 -0.039 0.000 1.426 157 I CB 0.702 38.760 38.000 0.097 0.000 1.381 157 I HN 0.659 nan 8.210 nan 0.000 0.571 158 S N 4.461 120.211 115.700 0.083 0.000 2.751 158 S HA 0.528 4.997 4.470 -0.001 0.000 0.310 158 S C 0.906 175.586 174.600 0.133 0.000 1.128 158 S CA -0.188 58.069 58.200 0.096 0.000 0.931 158 S CB 1.285 64.558 63.200 0.122 0.000 1.177 158 S HN 0.756 nan 8.310 nan 0.000 0.530 159 G N 0.440 109.315 108.800 0.126 0.000 2.422 159 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.218 159 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.218 159 G C 0.777 175.781 174.900 0.174 0.000 1.146 159 G CA 0.880 46.050 45.100 0.117 0.000 0.769 159 G HN 0.749 nan 8.290 nan 0.000 0.547 160 D N 0.936 121.484 120.400 0.247 0.000 2.182 160 D HA -0.075 4.565 4.640 -0.001 0.000 0.201 160 D C 1.918 178.354 176.300 0.226 0.000 0.986 160 D CA 0.856 55.029 54.000 0.289 0.000 0.847 160 D CB -0.114 40.901 40.800 0.359 0.000 0.942 160 D HN 0.244 nan 8.370 nan 0.000 0.467 161 D N -0.034 120.527 120.400 0.269 0.000 2.162 161 D HA -0.005 4.635 4.640 -0.001 0.000 0.203 161 D C 2.336 178.749 176.300 0.188 0.000 0.967 161 D CA 0.322 54.478 54.000 0.260 0.000 0.840 161 D CB 0.197 41.230 40.800 0.389 0.000 0.972 161 D HN 0.296 nan 8.370 nan 0.000 0.482 162 I N 0.494 121.169 120.570 0.174 0.000 2.235 162 I HA -0.164 4.005 4.170 -0.001 0.000 0.241 162 I C 2.481 178.667 176.117 0.115 0.000 1.085 162 I CA 0.402 61.794 61.300 0.153 0.000 1.378 162 I CB -0.291 37.800 38.000 0.152 0.000 1.076 162 I HN -0.161 nan 8.210 nan 0.000 0.415 163 V N 2.319 122.283 119.914 0.082 0.000 2.214 163 V HA -0.196 3.924 4.120 -0.001 0.000 0.247 163 V C -0.174 175.950 176.094 0.050 0.000 1.051 163 V CA 2.453 64.768 62.300 0.025 0.000 1.003 163 V CB -2.240 29.545 31.823 -0.063 0.000 0.635 163 V HN 0.286 nan 8.190 nan 0.000 0.447 164 P HA -0.277 nan 4.420 nan 0.000 0.216 164 P C 1.588 178.907 177.300 0.031 0.000 1.167 164 P CA 2.254 65.397 63.100 0.072 0.000 0.914 164 P CB -0.338 31.401 31.700 0.065 0.000 0.793 165 Y N 0.895 121.153 120.300 -0.070 0.000 2.014 165 Y HA -0.259 4.290 4.550 -0.001 0.000 0.272 165 Y C 2.552 178.350 175.900 -0.169 0.000 1.164 165 Y CA 1.823 59.844 58.100 -0.131 0.000 1.114 165 Y CB -1.314 37.041 38.460 -0.175 0.000 0.961 165 Y HN -0.242 nan 8.280 nan 0.000 0.489 166 L N -0.353 120.772 121.223 -0.163 0.000 2.042 166 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 166 L C 2.822 179.563 176.870 -0.216 0.000 1.076 166 L CA 1.171 55.852 54.840 -0.265 0.000 0.749 166 L CB -1.140 40.844 42.059 -0.125 0.000 0.893 166 L HN 0.418 nan 8.230 nan 0.000 0.432 167 A N 0.317 123.063 122.820 -0.125 0.000 1.917 167 A HA -0.305 4.014 4.320 -0.001 0.000 0.219 167 A C 2.059 179.573 177.584 -0.116 0.000 1.182 167 A CA 2.559 54.545 52.037 -0.086 0.000 0.633 167 A CB -0.740 18.244 19.000 -0.028 0.000 0.819 167 A HN 0.495 nan 8.150 nan 0.000 0.448 168 N N -0.802 117.799 118.700 -0.164 0.000 2.173 168 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 168 N C 1.707 177.075 175.510 -0.236 0.000 1.025 168 N CA 1.536 54.483 53.050 -0.173 0.000 0.852 168 N CB -0.268 38.117 38.487 -0.169 0.000 0.998 168 N HN 0.419 nan 8.380 nan 0.000 0.427 169 E N 0.006 119.965 120.200 -0.403 0.000 2.160 169 E HA -0.035 4.314 4.350 -0.001 0.000 0.195 169 E C 1.104 177.558 176.600 -0.243 0.000 0.991 169 E CA 1.110 57.257 56.400 -0.421 0.000 0.810 169 E CB -0.073 29.173 29.700 -0.757 0.000 0.742 169 E HN 0.469 nan 8.360 nan 0.000 0.466 170 L N -0.884 120.220 121.223 -0.200 0.000 2.766 170 L HA 0.273 4.612 4.340 -0.001 0.000 0.242 170 L C 0.310 177.128 176.870 -0.088 0.000 1.136 170 L CA -0.269 54.498 54.840 -0.121 0.000 0.933 170 L CB 0.281 42.279 42.059 -0.102 0.000 1.241 170 L HN -0.001 nan 8.230 nan 0.000 0.522 171 K N 1.738 122.082 120.400 -0.093 0.000 3.239 171 K HA -0.178 4.141 4.320 -0.001 0.000 0.270 171 K C 0.100 176.671 176.600 -0.047 0.000 1.049 171 K CA 0.658 56.907 56.287 -0.063 0.000 0.769 171 K CB -1.324 31.145 32.500 -0.052 0.000 1.305 171 K HN 0.377 nan 8.250 nan 0.000 0.469 172 A N 1.080 123.872 122.820 -0.047 0.000 2.520 172 A HA 0.163 4.483 4.320 -0.001 0.000 0.245 172 A C 0.841 178.418 177.584 -0.013 0.000 1.072 172 A CA 0.365 52.384 52.037 -0.030 0.000 0.761 172 A CB 0.271 19.255 19.000 -0.026 0.000 1.004 172 A HN 0.444 nan 8.150 nan 0.000 0.499 173 D N -0.139 120.254 120.400 -0.012 0.000 2.277 173 D HA 0.214 4.854 4.640 -0.001 0.000 0.208 173 D C -0.068 176.246 176.300 0.023 0.000 0.962 173 D CA 1.124 55.123 54.000 -0.001 0.000 0.865 173 D CB 0.098 40.890 40.800 -0.015 0.000 0.939 173 D HN 0.355 nan 8.370 nan 0.000 0.510 174 L N 0.293 121.533 121.223 0.029 0.000 2.641 174 L HA 0.370 4.709 4.340 -0.001 0.000 0.261 174 L C -2.109 174.808 176.870 0.078 0.000 0.926 174 L CA -1.141 53.742 54.840 0.071 0.000 0.917 174 L CB 1.603 43.697 42.059 0.058 0.000 1.361 174 L HN -0.091 nan 8.230 nan 0.000 0.417 175 I N 3.601 124.248 120.570 0.130 0.000 2.465 175 I HA 0.790 4.959 4.170 -0.001 0.000 0.291 175 I C -1.797 174.454 176.117 0.223 0.000 1.014 175 I CA -0.808 60.564 61.300 0.120 0.000 1.093 175 I CB 1.872 39.935 38.000 0.106 0.000 1.267 175 I HN 0.517 nan 8.210 nan 0.000 0.431 176 L N 6.637 127.954 121.223 0.156 0.000 2.386 176 L HA 0.514 4.853 4.340 -0.001 0.000 0.271 176 L C -1.437 175.520 176.870 0.145 0.000 0.993 176 L CA -0.668 54.375 54.840 0.338 0.000 0.819 176 L CB 1.866 44.153 42.059 0.380 0.000 1.294 176 L HN 0.565 nan 8.230 nan 0.000 0.414 177 Y N 1.612 122.049 120.300 0.229 0.000 2.464 177 Y HA 0.538 5.087 4.550 -0.001 0.000 0.326 177 Y C 0.454 176.099 175.900 -0.426 0.000 0.969 177 Y CA -0.645 57.446 58.100 -0.015 0.000 1.270 177 Y CB 1.840 40.314 38.460 0.024 0.000 1.103 177 Y HN 0.642 nan 8.280 nan 0.000 0.491 178 A N 3.166 125.758 122.820 -0.379 0.000 2.347 178 A HA 0.585 4.904 4.320 -0.001 0.000 0.287 178 A C 0.405 177.820 177.584 -0.283 0.000 1.199 178 A CA 0.047 51.693 52.037 -0.652 0.000 0.851 178 A CB -0.100 18.701 19.000 -0.331 0.000 1.118 178 A HN 0.698 nan 8.150 nan 0.000 0.525 179 T N -1.177 113.206 114.554 -0.285 0.000 2.742 179 T HA 0.561 4.910 4.350 -0.001 0.000 0.282 179 T C -0.034 174.626 174.700 -0.066 0.000 1.025 179 T CA 0.102 62.143 62.100 -0.099 0.000 1.020 179 T CB 1.404 70.245 68.868 -0.045 0.000 1.317 179 T HN 0.438 nan 8.240 nan 0.000 0.538 180 D N -0.302 120.087 120.400 -0.019 0.000 2.363 180 D HA 0.237 4.876 4.640 -0.001 0.000 0.214 180 D C 0.788 177.094 176.300 0.011 0.000 1.093 180 D CA -0.238 53.761 54.000 -0.001 0.000 0.837 180 D CB -0.350 40.453 40.800 0.005 0.000 0.948 180 D HN 0.633 nan 8.370 nan 0.000 0.507 181 V N -3.071 116.849 119.914 0.011 0.000 2.864 181 V HA 0.421 4.540 4.120 -0.001 0.000 0.314 181 V C 0.250 176.371 176.094 0.045 0.000 1.073 181 V CA -0.914 61.401 62.300 0.027 0.000 0.956 181 V CB 2.111 33.949 31.823 0.025 0.000 1.023 181 V HN -0.287 nan 8.190 nan 0.000 0.435 182 D N 2.159 122.594 120.400 0.058 0.000 2.379 182 D HA 0.370 5.009 4.640 -0.001 0.000 0.243 182 D C 0.893 177.257 176.300 0.106 0.000 1.088 182 D CA 1.812 55.864 54.000 0.087 0.000 0.925 182 D CB 0.089 40.931 40.800 0.071 0.000 0.888 182 D HN 1.275 nan 8.370 nan 0.000 0.529 183 G N -1.221 107.632 108.800 0.088 0.000 2.293 183 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.282 183 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.282 183 G C -1.098 173.832 174.900 0.050 0.000 1.299 183 G CA -0.743 44.413 45.100 0.094 0.000 1.018 183 G HN -0.006 nan 8.290 nan 0.000 0.478 184 V N 1.421 121.357 119.914 0.036 0.000 2.439 184 V HA 0.351 4.470 4.120 -0.001 0.000 0.271 184 V C 0.797 176.896 176.094 0.008 0.000 1.040 184 V CA 0.049 62.358 62.300 0.015 0.000 1.002 184 V CB 0.505 32.327 31.823 -0.000 0.000 1.000 184 V HN 0.535 nan 8.190 nan 0.000 0.477 185 L N 6.828 128.061 121.223 0.017 0.000 2.281 185 L HA 0.463 4.803 4.340 -0.001 0.000 0.285 185 L C -0.340 176.522 176.870 -0.014 0.000 1.074 185 L CA -0.230 54.618 54.840 0.013 0.000 0.817 185 L CB 0.751 42.831 42.059 0.035 0.000 1.168 185 L HN 0.402 nan 8.230 nan 0.000 0.434 186 I N 3.383 123.901 120.570 -0.085 0.000 2.389 186 I HA 0.225 4.394 4.170 -0.001 0.000 0.288 186 I C 0.181 176.216 176.117 -0.137 0.000 0.999 186 I CA -0.238 60.915 61.300 -0.245 0.000 1.129 186 I CB 1.410 39.197 38.000 -0.355 0.000 1.288 186 I HN 0.635 nan 8.210 nan 0.000 0.444 187 D N 4.228 124.605 120.400 -0.038 0.000 2.983 187 D HA -0.291 4.348 4.640 -0.001 0.000 0.225 187 D C 0.788 177.114 176.300 0.043 0.000 1.174 187 D CA 1.442 55.477 54.000 0.058 0.000 0.831 187 D CB -1.002 39.802 40.800 0.006 0.000 1.104 187 D HN 1.016 nan 8.370 nan 0.000 0.421 188 N N -1.228 117.498 118.700 0.043 0.000 2.994 188 N HA -0.222 4.517 4.740 -0.001 0.000 0.246 188 N C -0.488 175.032 175.510 0.016 0.000 1.061 188 N CA 1.091 54.162 53.050 0.034 0.000 0.845 188 N CB -0.430 38.078 38.487 0.034 0.000 1.119 188 N HN 0.451 nan 8.380 nan 0.000 0.551 189 K N 0.964 121.364 120.400 -0.000 0.000 2.464 189 K HA 0.468 4.787 4.320 -0.001 0.000 0.253 189 K C -2.977 173.617 176.600 -0.010 0.000 0.933 189 K CA -1.678 54.607 56.287 -0.004 0.000 0.801 189 K CB 2.170 34.664 32.500 -0.011 0.000 1.271 189 K HN -0.151 nan 8.250 nan 0.000 0.430 190 P HA 0.157 nan 4.420 nan 0.000 0.286 190 P C 0.055 177.358 177.300 0.006 0.000 1.321 190 P CA -0.351 62.758 63.100 0.015 0.000 0.790 190 P CB 0.028 31.752 31.700 0.040 0.000 0.897 191 I N 0.362 120.925 120.570 -0.013 0.000 2.692 191 I HA 0.108 4.277 4.170 -0.001 0.000 0.284 191 I C 1.390 177.510 176.117 0.005 0.000 1.159 191 I CA -0.250 61.039 61.300 -0.018 0.000 1.423 191 I CB 0.716 38.691 38.000 -0.042 0.000 1.380 191 I HN 0.284 nan 8.210 nan 0.000 0.580 192 K N 4.462 124.866 120.400 0.006 0.000 2.288 192 K HA 0.016 4.336 4.320 -0.001 0.000 0.201 192 K C 0.771 177.376 176.600 0.008 0.000 1.048 192 K CA 0.726 57.029 56.287 0.026 0.000 0.956 192 K CB 0.290 32.804 32.500 0.024 0.000 0.746 192 K HN 0.821 nan 8.250 nan 0.000 0.461 193 R N -0.371 120.113 120.500 -0.026 0.000 2.734 193 R HA 0.419 4.759 4.340 -0.001 0.000 0.271 193 R C -1.769 174.483 176.300 -0.079 0.000 1.021 193 R CA -0.670 55.390 56.100 -0.067 0.000 0.893 193 R CB 1.278 31.535 30.300 -0.072 0.000 1.244 193 R HN -0.001 nan 8.270 nan 0.000 0.464 194 I N 2.940 123.436 120.570 -0.123 0.000 2.611 194 I HA 0.219 4.388 4.170 -0.001 0.000 0.287 194 I C -1.116 174.840 176.117 -0.268 0.000 1.184 194 I CA -0.571 60.658 61.300 -0.118 0.000 1.054 194 I CB 1.990 39.964 38.000 -0.042 0.000 1.257 194 I HN 0.822 nan 8.210 nan 0.000 0.435 195 D N 5.365 125.609 120.400 -0.260 0.000 3.535 195 D HA 0.263 4.902 4.640 -0.001 0.000 0.189 195 D C 0.680 176.766 176.300 -0.358 0.000 1.133 195 D CA -0.234 53.516 54.000 -0.416 0.000 1.280 195 D CB 0.316 40.975 40.800 -0.235 0.000 1.013 195 D HN 0.467 nan 8.370 nan 0.000 0.328 196 K N -1.336 118.976 120.400 -0.146 0.000 2.402 196 K HA 0.349 4.668 4.320 -0.001 0.000 0.204 196 K C 0.431 177.059 176.600 0.045 0.000 1.056 196 K CA -0.307 55.995 56.287 0.024 0.000 1.069 196 K CB 0.258 32.772 32.500 0.024 0.000 0.888 196 K HN -0.024 nan 8.250 nan 0.000 0.546 197 N N 2.382 121.088 118.700 0.009 0.000 2.335 197 N HA -0.108 4.631 4.740 -0.001 0.000 0.197 197 N C 1.288 176.834 175.510 0.060 0.000 1.045 197 N CA 1.486 54.550 53.050 0.025 0.000 0.928 197 N CB -0.645 37.841 38.487 -0.003 0.000 1.118 197 N HN 0.341 nan 8.380 nan 0.000 0.471 198 N N 1.877 120.598 118.700 0.036 0.000 2.550 198 N HA -0.062 4.677 4.740 -0.001 0.000 0.186 198 N C 1.502 177.055 175.510 0.072 0.000 1.110 198 N CA 0.158 53.235 53.050 0.045 0.000 0.912 198 N CB -0.467 38.022 38.487 0.004 0.000 0.968 198 N HN 0.402 nan 8.380 nan 0.000 0.448 199 I N -0.225 120.407 120.570 0.104 0.000 2.127 199 I HA -0.340 3.829 4.170 -0.001 0.000 0.241 199 I C 2.194 178.401 176.117 0.150 0.000 1.075 199 I CA 1.375 62.762 61.300 0.145 0.000 1.334 199 I CB -0.286 37.859 38.000 0.241 0.000 1.040 199 I HN 0.035 nan 8.210 nan 0.000 0.405 200 Y N 2.126 122.463 120.300 0.060 0.000 2.062 200 Y HA -0.360 4.190 4.550 -0.001 0.000 0.276 200 Y C 2.381 178.311 175.900 0.050 0.000 1.189 200 Y CA 2.216 60.345 58.100 0.049 0.000 1.130 200 Y CB -0.422 38.061 38.460 0.039 0.000 0.959 200 Y HN 0.133 nan 8.280 nan 0.000 0.499 201 K N -0.325 120.090 120.400 0.026 0.000 2.442 201 K HA -0.063 4.256 4.320 -0.001 0.000 0.198 201 K C 1.860 178.444 176.600 -0.026 0.000 1.042 201 K CA 1.177 57.435 56.287 -0.048 0.000 0.958 201 K CB -0.095 32.429 32.500 0.040 0.000 0.766 201 K HN 0.446 nan 8.250 nan 0.000 0.474 202 I N 0.178 120.746 120.570 -0.003 0.000 2.628 202 I HA -0.168 4.002 4.170 -0.001 0.000 0.255 202 I C 1.691 177.838 176.117 0.050 0.000 1.119 202 I CA 0.295 61.612 61.300 0.028 0.000 1.448 202 I CB 0.071 38.086 38.000 0.025 0.000 1.133 202 I HN 0.047 nan 8.210 nan 0.000 0.438 203 L N 0.924 122.148 121.223 0.002 0.000 2.083 203 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 203 L C 2.309 179.155 176.870 -0.041 0.000 1.083 203 L CA 1.720 56.553 54.840 -0.012 0.000 0.752 203 L CB -1.768 40.278 42.059 -0.022 0.000 0.899 203 L HN 0.373 nan 8.230 nan 0.000 0.433 204 N N 0.011 118.644 118.700 -0.111 0.000 2.106 204 N HA -0.273 4.466 4.740 -0.001 0.000 0.188 204 N C 2.018 177.515 175.510 -0.022 0.000 1.029 204 N CA 1.343 54.327 53.050 -0.110 0.000 0.848 204 N CB -0.371 37.995 38.487 -0.202 0.000 1.007 204 N HN 0.329 nan 8.380 nan 0.000 0.423 205 Y N 0.956 121.204 120.300 -0.086 0.000 2.207 205 Y HA -0.079 4.470 4.550 -0.001 0.000 0.287 205 Y C 2.044 177.921 175.900 -0.038 0.000 1.156 205 Y CA 1.567 59.636 58.100 -0.052 0.000 1.182 205 Y CB -0.153 38.283 38.460 -0.039 0.000 0.979 205 Y HN 0.099 nan 8.280 nan 0.000 0.521 206 L N -0.126 121.164 121.223 0.113 0.000 2.446 206 L HA -0.009 4.330 4.340 -0.001 0.000 0.219 206 L C 1.535 178.389 176.870 -0.026 0.000 1.116 206 L CA 0.381 55.251 54.840 0.050 0.000 0.844 206 L CB -0.845 41.273 42.059 0.098 0.000 0.970 206 L HN 0.266 nan 8.230 nan 0.000 0.457 218 M N 1.057 120.693 119.600 0.061 0.000 2.202 218 M HA -0.030 4.449 4.480 -0.001 0.000 0.262 218 M C 2.520 178.839 176.300 0.031 0.000 1.063 218 M CA 2.182 57.500 55.300 0.029 0.000 1.097 218 M CB -0.002 32.614 32.600 0.025 0.000 1.382 218 M HN 0.306 nan 8.290 nan 0.000 0.413 219 K N -0.988 119.449 120.400 0.062 0.000 1.973 219 K HA -0.185 4.134 4.320 -0.001 0.000 0.210 219 K C 2.012 178.659 176.600 0.079 0.000 1.045 219 K CA 2.156 58.480 56.287 0.062 0.000 0.937 219 K CB -2.090 30.452 32.500 0.069 0.000 0.721 219 K HN 0.472 nan 8.250 nan 0.000 0.438 220 Y N 2.007 122.302 120.300 -0.007 0.000 2.096 220 Y HA -0.372 4.178 4.550 -0.001 0.000 0.278 220 Y C 2.535 178.433 175.900 -0.005 0.000 1.192 220 Y CA 2.697 60.798 58.100 0.003 0.000 1.143 220 Y CB -0.085 38.388 38.460 0.021 0.000 0.963 220 Y HN 0.241 nan 8.280 nan 0.000 0.505 221 K N 0.402 120.821 120.400 0.032 0.000 2.009 221 K HA -0.229 4.090 4.320 -0.001 0.000 0.210 221 K C 1.942 178.447 176.600 -0.158 0.000 1.049 221 K CA 2.281 58.512 56.287 -0.094 0.000 0.929 221 K CB -0.452 31.973 32.500 -0.124 0.000 0.714 221 K HN 0.478 nan 8.250 nan 0.000 0.440 222 I N 0.943 121.447 120.570 -0.111 0.000 2.264 222 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 222 I C 2.105 178.131 176.117 -0.152 0.000 1.111 222 I CA 1.480 62.727 61.300 -0.089 0.000 1.382 222 I CB -0.224 37.762 38.000 -0.023 0.000 1.060 222 I HN 0.329 nan 8.210 nan 0.000 0.418 223 E N 0.096 120.195 120.200 -0.168 0.000 2.112 223 E HA -0.141 4.208 4.350 -0.001 0.000 0.190 223 E C 2.283 178.725 176.600 -0.264 0.000 0.979 223 E CA 0.887 57.153 56.400 -0.223 0.000 0.814 223 E CB 0.023 29.636 29.700 -0.145 0.000 0.762 223 E HN 0.305 nan 8.360 nan 0.000 0.460 224 M N 0.521 119.946 119.600 -0.290 0.000 2.159 224 M HA -0.122 4.358 4.480 -0.001 0.000 0.263 224 M C 2.534 178.741 176.300 -0.155 0.000 1.063 224 M CA 1.079 56.219 55.300 -0.266 0.000 1.110 224 M CB -0.769 31.623 32.600 -0.347 0.000 1.374 224 M HN 0.230 nan 8.290 nan 0.000 0.411 225 I N 0.210 120.703 120.570 -0.129 0.000 2.406 225 I HA -0.176 3.994 4.170 -0.001 0.000 0.249 225 I C 2.404 178.462 176.117 -0.098 0.000 1.122 225 I CA 1.402 62.677 61.300 -0.042 0.000 1.431 225 I CB -0.606 37.418 38.000 0.039 0.000 1.087 225 I HN 0.293 nan 8.210 nan 0.000 0.424 226 R N 1.335 121.620 120.500 -0.358 0.000 2.073 226 R HA -0.101 4.238 4.340 -0.001 0.000 0.229 226 R C 2.241 178.313 176.300 -0.379 0.000 1.120 226 R CA 1.484 57.112 56.100 -0.785 0.000 0.967 226 R CB -0.930 28.224 30.300 -1.912 0.000 0.862 226 R HN 0.367 nan 8.270 nan 0.000 0.436 227 K N 0.885 121.116 120.400 -0.283 0.000 2.589 227 K HA -0.088 4.231 4.320 -0.001 0.000 0.195 227 K C -0.156 176.387 176.600 -0.095 0.000 1.040 227 K CA 1.250 57.440 56.287 -0.162 0.000 0.950 227 K CB -0.127 32.293 32.500 -0.133 0.000 0.781 227 K HN 0.526 nan 8.250 nan 0.000 0.486 228 N N -0.080 118.573 118.700 -0.079 0.000 2.307 228 N HA 0.000 4.739 4.740 -0.001 0.000 0.248 228 N C -0.706 174.807 175.510 0.005 0.000 1.322 228 N CA -0.219 52.810 53.050 -0.036 0.000 0.861 228 N CB 0.837 39.303 38.487 -0.035 0.000 1.303 228 N HN -0.020 nan 8.380 nan 0.000 0.498 229 K N 0.300 120.724 120.400 0.040 0.000 2.971 229 K HA -0.248 4.072 4.320 -0.001 0.000 0.265 229 K C -0.233 176.436 176.600 0.115 0.000 1.052 229 K CA 0.397 56.752 56.287 0.114 0.000 0.780 229 K CB -2.330 30.207 32.500 0.062 0.000 1.214 229 K HN 0.370 nan 8.250 nan 0.000 0.478 230 C N -0.215 119.150 119.300 0.109 0.000 2.911 230 C HA 0.312 4.771 4.460 -0.001 0.000 0.246 230 C C 0.927 175.979 174.990 0.104 0.000 1.912 230 C CA 0.442 59.514 59.018 0.091 0.000 1.819 230 C CB -0.012 27.780 27.740 0.087 0.000 1.940 230 C HN 0.740 nan 8.230 nan 0.000 0.604 231 R N -0.423 120.126 120.500 0.081 0.000 4.200 231 R HA 0.438 4.777 4.340 -0.001 0.000 0.288 231 R C -1.087 175.227 176.300 0.024 0.000 1.035 231 R CA 0.333 56.444 56.100 0.017 0.000 1.305 231 R CB 0.021 30.310 30.300 -0.019 0.000 1.269 231 R HN 1.039 nan 8.270 nan 0.000 0.508 232 G N 2.452 111.245 108.800 -0.011 0.000 2.694 232 G HA2 0.690 4.649 3.960 -0.001 0.000 0.290 232 G HA3 0.690 4.649 3.960 -0.001 0.000 0.290 232 G C -1.808 173.056 174.900 -0.060 0.000 1.386 232 G CA -0.617 44.541 45.100 0.098 0.000 0.872 232 G HN 0.203 nan 8.290 nan 0.000 0.475 233 F N 0.276 120.381 119.950 0.258 0.000 2.467 233 F HA 0.497 5.023 4.527 -0.001 0.000 0.336 233 F C 0.160 176.208 175.800 0.413 0.000 1.123 233 F CA -0.648 57.511 58.000 0.265 0.000 0.964 233 F CB 2.588 41.708 39.000 0.199 0.000 1.136 233 F HN 0.159 nan 8.300 nan 0.000 0.447 234 V N 6.145 126.321 119.914 0.436 0.000 2.333 234 V HA 0.421 4.540 4.120 -0.001 0.000 0.274 234 V C -0.322 175.996 176.094 0.373 0.000 1.028 234 V CA -0.578 61.907 62.300 0.308 0.000 0.851 234 V CB 0.054 31.928 31.823 0.086 0.000 1.000 234 V HN 0.618 nan 8.190 nan 0.000 0.456 235 F N 2.324 122.375 119.950 0.168 0.000 2.764 235 F HA 0.669 5.195 4.527 -0.002 0.000 0.347 235 F C -0.261 175.596 175.800 0.095 0.000 1.151 235 F CA -1.352 56.719 58.000 0.119 0.000 1.021 235 F CB 1.435 40.495 39.000 0.100 0.000 1.438 235 F HN 0.236 nan 8.300 nan 0.000 0.516 236 N N 0.185 119.011 118.700 0.209 0.000 2.422 236 N HA 0.285 5.025 4.740 -0.001 0.000 0.266 236 N C 0.520 176.090 175.510 0.101 0.000 1.007 236 N CA 0.119 53.217 53.050 0.080 0.000 0.941 236 N CB 1.699 40.252 38.487 0.110 0.000 1.115 236 N HN 0.962 nan 8.380 nan 0.000 0.492 237 G N 2.655 111.435 108.800 -0.033 0.000 2.683 237 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.213 237 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.213 237 G C 0.996 175.933 174.900 0.062 0.000 1.142 237 G CA -0.032 45.076 45.100 0.014 0.000 0.793 237 G HN 0.578 nan 8.290 nan 0.000 0.534 238 N N 0.360 119.090 118.700 0.051 0.000 2.467 238 N HA 0.008 4.747 4.740 -0.001 0.000 0.184 238 N C 0.571 176.117 175.510 0.060 0.000 1.106 238 N CA 0.274 53.354 53.050 0.049 0.000 0.892 238 N CB 0.400 38.909 38.487 0.037 0.000 0.969 238 N HN 0.285 nan 8.380 nan 0.000 0.454 239 K N 1.807 122.256 120.400 0.082 0.000 2.263 239 K HA 0.323 4.643 4.320 -0.001 0.000 0.282 239 K C -0.499 176.148 176.600 0.077 0.000 1.089 239 K CA -0.362 55.971 56.287 0.077 0.000 0.907 239 K CB 0.677 33.228 32.500 0.086 0.000 1.148 239 K HN -0.047 nan 8.250 nan 0.000 0.470 240 A N 4.669 127.522 122.820 0.056 0.000 2.592 240 A HA -0.089 4.230 4.320 -0.001 0.000 0.250 240 A C 0.505 178.119 177.584 0.050 0.000 1.017 240 A CA 0.653 52.718 52.037 0.046 0.000 0.794 240 A CB -0.215 18.801 19.000 0.027 0.000 0.917 240 A HN 1.137 nan 8.150 nan 0.000 0.515 241 N N 1.047 119.787 118.700 0.066 0.000 2.940 241 N HA -0.184 4.556 4.740 -0.001 0.000 0.188 241 N C 0.962 176.537 175.510 0.109 0.000 1.042 241 N CA 1.444 54.546 53.050 0.088 0.000 1.014 241 N CB -1.617 36.900 38.487 0.049 0.000 0.981 241 N HN 0.868 nan 8.380 nan 0.000 0.565 242 N N 1.187 119.950 118.700 0.104 0.000 2.069 242 N HA -0.009 4.730 4.740 -0.001 0.000 0.191 242 N C 1.875 177.408 175.510 0.039 0.000 1.031 242 N CA 1.673 54.772 53.050 0.082 0.000 0.852 242 N CB -0.077 38.559 38.487 0.248 0.000 1.018 242 N HN 0.302 nan 8.380 nan 0.000 0.423 243 I N 0.085 120.780 120.570 0.207 0.000 2.163 243 I HA -0.315 3.854 4.170 -0.001 0.000 0.243 243 I C 2.237 178.393 176.117 0.065 0.000 1.085 243 I CA 1.154 62.577 61.300 0.205 0.000 1.347 243 I CB -0.330 37.800 38.000 0.217 0.000 1.044 243 I HN 0.252 nan 8.210 nan 0.000 0.408 244 Y N 2.023 122.307 120.300 -0.027 0.000 2.181 244 Y HA -0.273 4.277 4.550 0.000 0.000 0.288 244 Y C 2.422 178.240 175.900 -0.136 0.000 1.146 244 Y CA 1.678 59.738 58.100 -0.066 0.000 1.164 244 Y CB -0.170 38.251 38.460 -0.065 0.000 0.982 244 Y HN -0.005 nan 8.280 nan 0.000 0.515 245 K N 0.113 120.411 120.400 -0.171 0.000 2.001 245 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 245 K C 2.433 178.788 176.600 -0.407 0.000 1.048 245 K CA 1.147 57.246 56.287 -0.313 0.000 0.932 245 K CB -0.548 31.842 32.500 -0.182 0.000 0.715 245 K HN 0.370 nan 8.250 nan 0.000 0.437 246 A N 1.724 124.273 122.820 -0.453 0.000 1.903 246 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 246 A C 2.190 179.560 177.584 -0.358 0.000 1.191 246 A CA 1.625 53.305 52.037 -0.596 0.000 0.638 246 A CB -0.838 17.586 19.000 -0.960 0.000 0.823 246 A HN 0.187 nan 8.150 nan 0.000 0.451 247 L N -1.550 119.523 121.223 -0.249 0.000 2.072 247 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 247 L C 2.395 179.205 176.870 -0.100 0.000 1.079 247 L CA 0.595 55.358 54.840 -0.129 0.000 0.752 247 L CB -0.423 41.598 42.059 -0.063 0.000 0.906 247 L HN 0.278 nan 8.230 nan 0.000 0.436 248 L N -0.858 120.181 121.223 -0.307 0.000 2.141 248 L HA -0.068 4.271 4.340 -0.001 0.000 0.209 248 L C 1.740 178.502 176.870 -0.181 0.000 1.094 248 L CA 2.070 56.692 54.840 -0.364 0.000 0.763 248 L CB -0.609 40.942 42.059 -0.846 0.000 0.908 248 L HN 0.378 nan 8.230 nan 0.000 0.437 249 G N -2.868 105.797 108.800 -0.224 0.000 4.137 249 G HA2 0.072 4.031 3.960 -0.001 0.000 0.194 249 G HA3 0.072 4.031 3.960 -0.001 0.000 0.194 249 G C -0.106 174.622 174.900 -0.287 0.000 0.891 249 G CA 0.278 45.272 45.100 -0.178 0.000 0.946 249 G HN 0.151 nan 8.290 nan 0.000 0.332 250 E N -0.855 119.128 120.200 -0.361 0.000 2.418 250 E HA 0.400 4.749 4.350 -0.001 0.000 0.283 250 E C -2.130 174.231 176.600 -0.399 0.000 1.178 250 E CA -0.178 55.915 56.400 -0.512 0.000 0.929 250 E CB 1.514 30.890 29.700 -0.541 0.000 1.177 250 E HN 0.731 nan 8.360 nan 0.000 0.429 251 V N 1.184 120.829 119.914 -0.447 0.000 3.087 251 V HA 0.517 4.637 4.120 -0.001 0.000 0.311 251 V C -1.176 174.799 176.094 -0.199 0.000 1.333 251 V CA -0.522 61.614 62.300 -0.273 0.000 1.054 251 V CB 1.996 33.670 31.823 -0.249 0.000 1.123 251 V HN 0.706 nan 8.190 nan 0.000 0.473 252 E N 0.928 121.081 120.200 -0.079 0.000 2.392 252 E HA 0.584 4.933 4.350 -0.001 0.000 0.264 252 E C 0.124 176.778 176.600 0.090 0.000 1.024 252 E CA 1.024 57.431 56.400 0.012 0.000 0.903 252 E CB 0.777 30.496 29.700 0.031 0.000 0.963 252 E HN 1.232 nan 8.360 nan 0.000 0.432 253 G N 1.040 109.934 108.800 0.156 0.000 2.336 253 G HA2 0.049 4.008 3.960 -0.001 0.000 0.300 253 G HA3 0.049 4.008 3.960 -0.001 0.000 0.300 253 G C -0.957 174.098 174.900 0.258 0.000 1.375 253 G CA -0.903 44.348 45.100 0.251 0.000 0.885 253 G HN 0.354 nan 8.290 nan 0.000 0.599 254 T N 0.966 115.650 114.554 0.218 0.000 2.869 254 T HA 0.475 4.825 4.350 -0.001 0.000 0.295 254 T C 0.150 174.890 174.700 0.067 0.000 0.987 254 T CA 0.061 62.232 62.100 0.119 0.000 1.109 254 T CB 1.394 70.297 68.868 0.057 0.000 0.932 254 T HN 0.569 nan 8.240 nan 0.000 0.518 255 E N 3.034 123.187 120.200 -0.078 0.000 2.191 255 E HA 0.450 4.799 4.350 -0.001 0.000 0.278 255 E C -1.041 175.397 176.600 -0.271 0.000 0.972 255 E CA -0.612 55.554 56.400 -0.391 0.000 0.804 255 E CB 0.744 30.166 29.700 -0.464 0.000 1.110 255 E HN 0.539 nan 8.360 nan 0.000 0.394 256 I N 3.874 124.269 120.570 -0.292 0.000 2.448 256 I HA 0.205 4.374 4.170 -0.001 0.000 0.281 256 I C -0.853 175.146 176.117 -0.197 0.000 1.027 256 I CA -0.719 60.481 61.300 -0.166 0.000 1.111 256 I CB 1.607 39.600 38.000 -0.012 0.000 1.236 256 I HN 0.374 nan 8.210 nan 0.000 0.452 257 D N 7.028 127.196 120.400 -0.387 0.000 2.425 257 D HA 0.552 5.191 4.640 -0.001 0.000 0.240 257 D C -1.148 174.765 176.300 -0.644 0.000 1.080 257 D CA 0.051 53.830 54.000 -0.368 0.000 0.836 257 D CB 1.164 41.784 40.800 -0.300 0.000 1.125 257 D HN 0.136 nan 8.370 nan 0.000 0.525 258 F N 0.000 119.921 119.950 -0.048 0.000 2.286 258 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 258 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 258 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 258 F HN 0.000 nan 8.300 nan 0.000 0.574