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_A 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 KILNYLSGSN SIDVTGGMKY KIEMIRKNKC RGFVFNGNKA NNIYKALLGE DATA SEQUENCE VEGTEIDFSE 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 L N 3.480 124.687 121.223 -0.027 0.000 2.275 2 L HA 0.738 5.079 4.340 0.002 0.000 0.288 2 L C -1.298 175.545 176.870 -0.045 0.000 1.046 2 L CA 0.583 55.399 54.840 -0.041 0.000 0.805 2 L CB 1.509 43.546 42.059 -0.037 0.000 1.193 2 L HN 1.038 nan 8.230 nan 0.000 0.426 3 T N 6.382 120.899 114.554 -0.063 0.000 2.918 3 T HA 0.618 4.969 4.350 0.002 0.000 0.286 3 T C -0.008 174.661 174.700 -0.052 0.000 1.026 3 T CA -0.329 61.736 62.100 -0.059 0.000 1.031 3 T CB 1.738 70.554 68.868 -0.087 0.000 1.046 3 T HN 0.520 nan 8.240 nan 0.000 0.479 4 I N 3.220 123.760 120.570 -0.051 0.000 2.439 4 I HA 0.320 4.491 4.170 0.002 0.000 0.283 4 I C -1.135 174.948 176.117 -0.058 0.000 1.023 4 I CA -0.891 60.379 61.300 -0.050 0.000 1.100 4 I CB 1.620 39.585 38.000 -0.058 0.000 1.238 4 I HN 0.255 nan 8.210 nan 0.000 0.445 5 L N 7.845 129.054 121.223 -0.022 0.000 2.264 5 L HA 0.429 4.770 4.340 0.002 0.000 0.289 5 L C -0.268 176.610 176.870 0.013 0.000 1.044 5 L CA -0.112 54.733 54.840 0.009 0.000 0.807 5 L CB 0.735 42.818 42.059 0.039 0.000 1.192 5 L HN 0.378 nan 8.230 nan 0.000 0.425 6 K N 5.927 126.323 120.400 -0.007 0.000 2.281 6 K HA 0.337 4.658 4.320 0.002 0.000 0.272 6 K C -0.073 176.570 176.600 0.072 0.000 1.048 6 K CA -0.208 56.107 56.287 0.047 0.000 0.898 6 K CB 0.872 33.413 32.500 0.067 0.000 1.128 6 K HN 0.782 nan 8.250 nan 0.000 0.460 7 L N 1.888 123.166 121.223 0.091 0.000 2.737 7 L HA 0.384 4.725 4.340 0.002 0.000 0.182 7 L C 0.864 177.807 176.870 0.121 0.000 1.361 7 L CA 0.205 55.092 54.840 0.079 0.000 0.955 7 L CB -0.612 41.483 42.059 0.060 0.000 1.267 7 L HN 0.872 nan 8.230 nan 0.000 0.572 8 G N -0.611 108.300 108.800 0.185 0.000 2.716 8 G HA2 -0.031 3.930 3.960 0.002 0.000 0.686 8 G HA3 -0.031 3.930 3.960 0.002 0.000 0.686 8 G C 0.430 175.480 174.900 0.250 0.000 1.337 8 G CA -0.475 44.780 45.100 0.258 0.000 0.829 8 G HN 0.730 nan 8.290 nan 0.000 0.599 9 G N 0.907 109.925 108.800 0.364 0.000 3.706 9 G HA2 0.134 4.095 3.960 0.002 0.000 0.909 9 G HA3 0.134 4.095 3.960 0.002 0.000 0.909 9 G C 1.807 176.804 174.900 0.163 0.000 0.900 9 G CA 2.765 48.042 45.100 0.295 0.000 0.743 9 G HN 2.499 nan 8.290 nan 0.000 1.337 10 S N -0.458 115.295 115.700 0.088 0.000 4.157 10 S HA -0.418 4.053 4.470 0.002 0.000 0.538 10 S C 2.105 176.735 174.600 0.050 0.000 1.717 10 S CA 3.490 61.717 58.200 0.045 0.000 4.089 10 S CB -1.497 61.723 63.200 0.033 0.000 1.082 10 S HN 1.694 nan 8.310 nan 0.000 0.457 11 I N 0.647 121.244 120.570 0.046 0.000 2.502 11 I HA -0.127 4.044 4.170 0.002 0.000 0.258 11 I C 1.778 177.924 176.117 0.048 0.000 1.172 11 I CA 1.990 63.314 61.300 0.039 0.000 1.430 11 I CB -0.492 37.524 38.000 0.027 0.000 1.086 11 I HN 0.411 nan 8.210 nan 0.000 0.440 12 L N -0.224 121.049 121.223 0.083 0.000 2.515 12 L HA 0.261 4.602 4.340 0.002 0.000 0.223 12 L C 0.912 177.872 176.870 0.151 0.000 1.079 12 L CA 0.125 55.026 54.840 0.101 0.000 0.857 12 L CB 0.262 42.399 42.059 0.130 0.000 1.050 12 L HN 0.294 nan 8.230 nan 0.000 0.476 13 S N -0.787 114.992 115.700 0.132 0.000 2.543 13 S HA 0.215 4.686 4.470 0.002 0.000 0.273 13 S C -1.692 172.913 174.600 0.010 0.000 1.152 13 S CA -0.729 57.509 58.200 0.062 0.000 0.910 13 S CB 1.757 64.958 63.200 0.001 0.000 1.105 13 S HN 0.042 nan 8.310 nan 0.000 0.465 14 D N 3.142 123.529 120.400 -0.021 0.000 2.411 14 D HA 0.293 4.934 4.640 0.002 0.000 0.225 14 D C 1.077 177.328 176.300 -0.082 0.000 1.156 14 D CA -0.187 53.790 54.000 -0.039 0.000 0.874 14 D CB 0.887 41.670 40.800 -0.028 0.000 1.034 14 D HN 0.565 nan 8.370 nan 0.000 0.502 15 K N 2.260 122.606 120.400 -0.090 0.000 2.286 15 K HA -0.175 4.146 4.320 0.002 0.000 0.203 15 K C 1.171 177.690 176.600 -0.136 0.000 1.045 15 K CA 0.774 56.984 56.287 -0.128 0.000 0.935 15 K CB 0.232 32.638 32.500 -0.156 0.000 0.737 15 K HN 0.365 nan 8.250 nan 0.000 0.460 16 N N 0.634 119.271 118.700 -0.106 0.000 2.135 16 N HA -0.078 4.663 4.740 0.002 0.000 0.186 16 N C 0.434 175.879 175.510 -0.108 0.000 1.027 16 N CA 0.711 53.704 53.050 -0.096 0.000 0.849 16 N CB -0.064 38.383 38.487 -0.067 0.000 1.002 16 N HN -0.094 nan 8.380 nan 0.000 0.425 17 V N 4.303 124.156 119.914 -0.102 0.000 2.372 17 V HA 0.187 4.308 4.120 0.002 0.000 0.261 17 V C -2.133 173.848 176.094 -0.189 0.000 1.055 17 V CA -1.497 60.740 62.300 -0.105 0.000 0.930 17 V CB 0.830 32.619 31.823 -0.056 0.000 1.031 17 V HN 0.036 nan 8.190 nan 0.000 0.479 18 P HA 0.043 nan 4.420 nan 0.000 0.264 18 P C -0.343 176.637 177.300 -0.534 0.000 1.183 18 P CA 0.314 63.097 63.100 -0.529 0.000 0.763 18 P CB -0.017 31.378 31.700 -0.507 0.000 0.807 19 Y N -0.910 119.000 120.300 -0.649 0.000 4.079 19 Y HA -0.252 4.299 4.550 0.002 0.000 0.223 19 Y C 0.987 176.631 175.900 -0.428 0.000 1.155 19 Y CA 0.884 58.370 58.100 -1.023 0.000 1.805 19 Y CB -2.771 35.258 38.460 -0.720 0.000 1.571 19 Y HN 0.308 nan 8.280 nan 0.000 0.654 20 S N 0.890 116.473 115.700 -0.194 0.000 2.562 20 S HA 0.567 5.038 4.470 0.002 0.000 0.281 20 S C -0.046 174.575 174.600 0.035 0.000 1.333 20 S CA -0.468 57.710 58.200 -0.036 0.000 1.052 20 S CB 0.363 63.529 63.200 -0.057 0.000 0.884 20 S HN 0.257 nan 8.310 nan 0.000 0.506 21 I N 4.346 124.911 120.570 -0.007 0.000 2.497 21 I HA 0.249 4.420 4.170 0.002 0.000 0.284 21 I C -0.218 175.756 176.117 -0.238 0.000 1.060 21 I CA -0.467 60.699 61.300 -0.223 0.000 1.071 21 I CB 1.884 39.432 38.000 -0.754 0.000 1.216 21 I HN 0.755 nan 8.210 nan 0.000 0.442 22 K N 5.251 125.583 120.400 -0.113 0.000 2.243 22 K HA 0.059 4.380 4.320 0.002 0.000 0.232 22 K C 0.510 177.120 176.600 0.017 0.000 1.237 22 K CA 0.002 56.287 56.287 -0.003 0.000 1.161 22 K CB 0.098 32.614 32.500 0.028 0.000 1.505 22 K HN 0.514 nan 8.250 nan 0.000 0.271 23 W N 1.044 122.396 121.300 0.088 0.000 2.317 23 W HA -0.277 4.383 4.660 0.001 0.000 0.318 23 W C 1.932 178.488 176.519 0.062 0.000 1.227 23 W CA 1.408 58.800 57.345 0.077 0.000 1.269 23 W CB -0.357 29.148 29.460 0.074 0.000 1.155 23 W HN 0.530 nan 8.180 nan 0.000 0.484 24 D N -0.214 120.365 120.400 0.299 0.000 2.106 24 D HA -0.260 4.381 4.640 0.002 0.000 0.191 24 D C 1.818 178.193 176.300 0.125 0.000 0.997 24 D CA 1.934 56.044 54.000 0.183 0.000 0.834 24 D CB -0.718 40.166 40.800 0.139 0.000 0.956 24 D HN 0.110 nan 8.370 nan 0.000 0.448 25 N N -0.903 117.856 118.700 0.099 0.000 2.166 25 N HA -0.153 4.588 4.740 0.002 0.000 0.186 25 N C 1.890 177.423 175.510 0.038 0.000 1.019 25 N CA 0.623 53.709 53.050 0.059 0.000 0.856 25 N CB -0.085 38.432 38.487 0.050 0.000 0.993 25 N HN 0.165 nan 8.380 nan 0.000 0.426 26 L N 1.758 123.004 121.223 0.039 0.000 2.093 26 L HA -0.072 4.269 4.340 0.002 0.000 0.208 26 L C 1.777 178.657 176.870 0.016 0.000 1.085 26 L CA 1.649 56.488 54.840 -0.002 0.000 0.755 26 L CB -0.474 41.552 42.059 -0.055 0.000 0.904 26 L HN 0.117 nan 8.230 nan 0.000 0.435 27 E N -0.498 119.754 120.200 0.087 0.000 2.046 27 E HA -0.237 4.114 4.350 0.002 0.000 0.190 27 E C 2.274 178.822 176.600 -0.087 0.000 0.982 27 E CA 1.051 57.498 56.400 0.078 0.000 0.800 27 E CB -0.255 29.573 29.700 0.214 0.000 0.756 27 E HN 0.449 nan 8.360 nan 0.000 0.449 28 R N 1.113 121.598 120.500 -0.026 0.000 2.103 28 R HA -0.181 4.160 4.340 0.002 0.000 0.242 28 R C 2.240 178.478 176.300 -0.103 0.000 1.142 28 R CA 1.329 57.395 56.100 -0.058 0.000 0.960 28 R CB -0.286 30.012 30.300 -0.002 0.000 0.858 28 R HN 0.164 nan 8.270 nan 0.000 0.439 29 I N 0.729 121.255 120.570 -0.072 0.000 2.226 29 I HA -0.257 3.914 4.170 0.002 0.000 0.245 29 I C 2.573 178.616 176.117 -0.122 0.000 1.100 29 I CA 1.280 62.545 61.300 -0.058 0.000 1.374 29 I CB -0.354 37.631 38.000 -0.026 0.000 1.057 29 I HN 0.346 nan 8.210 nan 0.000 0.413 30 A N 0.679 123.367 122.820 -0.220 0.000 1.877 30 A HA -0.249 4.072 4.320 0.002 0.000 0.216 30 A C 2.335 179.646 177.584 -0.455 0.000 1.186 30 A CA 1.690 53.534 52.037 -0.322 0.000 0.620 30 A CB -0.590 18.170 19.000 -0.401 0.000 0.822 30 A HN 0.319 nan 8.150 nan 0.000 0.443 31 M N -0.669 118.544 119.600 -0.645 0.000 2.115 31 M HA -0.257 4.224 4.480 0.002 0.000 0.258 31 M C 2.127 178.333 176.300 -0.155 0.000 1.071 31 M CA 2.252 57.300 55.300 -0.421 0.000 1.100 31 M CB -0.793 31.646 32.600 -0.267 0.000 1.292 31 M HN 0.479 nan 8.290 nan 0.000 0.415 32 E N 0.530 120.671 120.200 -0.100 0.000 2.070 32 E HA -0.213 4.138 4.350 0.002 0.000 0.197 32 E C 1.959 178.619 176.600 0.100 0.000 1.004 32 E CA 1.514 57.925 56.400 0.018 0.000 0.805 32 E CB -0.410 29.323 29.700 0.056 0.000 0.744 32 E HN 0.545 nan 8.360 nan 0.000 0.451 33 I N 1.047 121.637 120.570 0.032 0.000 2.248 33 I HA -0.299 3.872 4.170 0.002 0.000 0.248 33 I C 2.511 178.669 176.117 0.069 0.000 1.107 33 I CA 1.093 62.417 61.300 0.042 0.000 1.373 33 I CB -0.203 37.798 38.000 0.002 0.000 1.055 33 I HN 0.025 nan 8.210 nan 0.000 0.418 34 K N 1.500 121.927 120.400 0.045 0.000 1.984 34 K HA -0.138 4.183 4.320 0.002 0.000 0.209 34 K C 1.786 178.466 176.600 0.133 0.000 1.046 34 K CA 1.592 57.929 56.287 0.084 0.000 0.934 34 K CB -0.340 32.210 32.500 0.083 0.000 0.717 34 K HN 0.130 nan 8.250 nan 0.000 0.438 35 N N 0.837 119.603 118.700 0.111 0.000 2.069 35 N HA -0.244 4.497 4.740 0.002 0.000 0.196 35 N C 1.644 177.396 175.510 0.403 0.000 1.024 35 N CA 1.879 55.009 53.050 0.134 0.000 0.869 35 N CB -0.736 37.660 38.487 -0.152 0.000 1.035 35 N HN 0.392 nan 8.380 nan 0.000 0.434 36 A N 1.026 124.127 122.820 0.467 0.000 1.873 36 A HA -0.026 4.295 4.320 0.002 0.000 0.215 36 A C 2.463 180.287 177.584 0.401 0.000 1.186 36 A CA 0.939 53.221 52.037 0.409 0.000 0.616 36 A CB -0.795 18.310 19.000 0.174 0.000 0.823 36 A HN 0.227 nan 8.150 nan 0.000 0.442 37 L N -0.428 120.935 121.223 0.234 0.000 2.079 37 L HA -0.214 4.127 4.340 0.002 0.000 0.210 37 L C 2.084 179.093 176.870 0.231 0.000 1.081 37 L CA 1.478 56.426 54.840 0.179 0.000 0.752 37 L CB -0.628 41.486 42.059 0.093 0.000 0.896 37 L HN 0.320 nan 8.230 nan 0.000 0.433 38 D N -1.023 119.511 120.400 0.223 0.000 2.144 38 D HA -0.233 4.408 4.640 0.002 0.000 0.199 38 D C 1.888 178.316 176.300 0.213 0.000 0.984 38 D CA 1.187 55.297 54.000 0.183 0.000 0.834 38 D CB -0.180 40.710 40.800 0.150 0.000 0.955 38 D HN 0.340 nan 8.370 nan 0.000 0.465 39 Y N 0.024 120.431 120.300 0.178 0.000 2.181 39 Y HA -0.301 4.250 4.550 0.002 0.000 0.288 39 Y C 1.920 177.846 175.900 0.044 0.000 1.146 39 Y CA 1.529 59.698 58.100 0.116 0.000 1.164 39 Y CB -0.313 38.236 38.460 0.147 0.000 0.982 39 Y HN -0.044 nan 8.280 nan 0.000 0.515 40 Y N 0.493 120.940 120.300 0.244 0.000 2.421 40 Y HA -0.133 4.418 4.550 0.002 0.000 0.292 40 Y C 2.477 178.390 175.900 0.021 0.000 1.136 40 Y CA 1.518 59.696 58.100 0.130 0.000 1.255 40 Y CB -0.277 38.252 38.460 0.116 0.000 0.991 40 Y HN 0.108 nan 8.280 nan 0.000 0.552 41 K N 0.120 120.612 120.400 0.153 0.000 2.044 41 K HA -0.143 4.178 4.320 0.002 0.000 0.204 41 K C 1.715 178.309 176.600 -0.009 0.000 1.049 41 K CA 1.220 57.549 56.287 0.069 0.000 0.945 41 K CB -0.038 32.504 32.500 0.069 0.000 0.724 41 K HN 0.187 nan 8.250 nan 0.000 0.440 42 N N 1.206 119.869 118.700 -0.062 0.000 2.061 42 N HA -0.162 4.579 4.740 0.002 0.000 0.193 42 N C 1.449 176.854 175.510 -0.176 0.000 1.030 42 N CA 1.198 54.172 53.050 -0.128 0.000 0.856 42 N CB -0.243 38.136 38.487 -0.181 0.000 1.023 42 N HN 0.277 nan 8.380 nan 0.000 0.424 43 Q N 1.175 120.807 119.800 -0.280 0.000 2.466 43 Q HA 0.079 4.420 4.340 0.002 0.000 0.210 43 Q C -0.443 175.487 176.000 -0.116 0.000 0.961 43 Q CA -0.118 55.533 55.803 -0.253 0.000 0.953 43 Q CB -0.560 27.941 28.738 -0.395 0.000 1.011 43 Q HN 0.285 nan 8.270 nan 0.000 0.516 44 N N 2.078 120.740 118.700 -0.063 0.000 2.629 44 N HA -0.171 4.570 4.740 0.002 0.000 0.278 44 N C -0.540 174.981 175.510 0.018 0.000 1.102 44 N CA 0.877 53.921 53.050 -0.010 0.000 0.759 44 N CB -0.301 38.176 38.487 -0.018 0.000 0.911 44 N HN 0.136 nan 8.380 nan 0.000 0.553 45 K N 1.648 122.092 120.400 0.074 0.000 2.443 45 K HA 0.248 4.569 4.320 0.002 0.000 0.252 45 K C -0.495 176.210 176.600 0.175 0.000 0.933 45 K CA -0.436 55.928 56.287 0.129 0.000 0.792 45 K CB 1.191 33.791 32.500 0.167 0.000 1.185 45 K HN 0.032 nan 8.250 nan 0.000 0.425 46 E N 3.842 124.109 120.200 0.112 0.000 2.217 46 E HA 0.152 4.504 4.350 0.002 0.000 0.279 46 E C -0.253 176.378 176.600 0.053 0.000 1.068 46 E CA -0.142 56.300 56.400 0.071 0.000 0.882 46 E CB 0.795 30.519 29.700 0.041 0.000 1.039 46 E HN 0.481 nan 8.360 nan 0.000 0.418 47 I N 2.651 123.220 120.570 -0.002 0.000 2.466 47 I HA 0.218 4.389 4.170 0.002 0.000 0.289 47 I C -0.754 175.309 176.117 -0.090 0.000 1.026 47 I CA -0.779 60.455 61.300 -0.109 0.000 1.078 47 I CB 1.098 38.878 38.000 -0.367 0.000 1.249 47 I HN 0.164 nan 8.210 nan 0.000 0.429 48 K N 7.438 127.792 120.400 -0.077 0.000 2.235 48 K HA 0.516 4.837 4.320 0.002 0.000 0.266 48 K C -1.366 175.190 176.600 -0.073 0.000 0.980 48 K CA -0.692 55.561 56.287 -0.058 0.000 0.849 48 K CB 2.092 34.572 32.500 -0.035 0.000 1.098 48 K HN 0.339 nan 8.250 nan 0.000 0.445 49 L N 4.826 126.011 121.223 -0.064 0.000 2.356 49 L HA 0.542 4.883 4.340 0.002 0.000 0.277 49 L C -1.333 175.521 176.870 -0.027 0.000 0.996 49 L CA -0.480 54.322 54.840 -0.063 0.000 0.822 49 L CB 1.195 43.204 42.059 -0.084 0.000 1.256 49 L HN 0.589 nan 8.230 nan 0.000 0.413 50 I N 5.860 126.419 120.570 -0.018 0.000 2.433 50 I HA 0.401 4.572 4.170 0.002 0.000 0.292 50 I C -0.778 175.350 176.117 0.018 0.000 1.001 50 I CA -0.684 60.621 61.300 0.008 0.000 1.119 50 I CB 1.820 39.827 38.000 0.012 0.000 1.289 50 I HN 0.495 nan 8.210 nan 0.000 0.438 51 L N 6.449 127.696 121.223 0.041 0.000 2.325 51 L HA 0.689 5.030 4.340 0.002 0.000 0.278 51 L C -0.700 176.225 176.870 0.091 0.000 1.023 51 L CA -0.953 53.921 54.840 0.058 0.000 0.811 51 L CB 1.987 44.080 42.059 0.057 0.000 1.249 51 L HN 0.249 nan 8.230 nan 0.000 0.431 52 V N 0.884 120.857 119.914 0.100 0.000 2.709 52 V HA 0.468 4.589 4.120 0.002 0.000 0.308 52 V C -0.957 175.236 176.094 0.164 0.000 1.062 52 V CA -0.701 61.665 62.300 0.109 0.000 0.901 52 V CB 1.840 33.718 31.823 0.091 0.000 1.003 52 V HN 0.947 nan 8.190 nan 0.000 0.425 53 H N 1.233 120.354 119.070 0.084 0.000 2.821 53 H HA 0.879 5.436 4.556 0.002 0.000 0.373 53 H C 0.085 175.513 175.328 0.166 0.000 1.165 53 H CA -0.208 55.895 56.048 0.091 0.000 1.154 53 H CB 1.854 31.606 29.762 -0.017 0.000 1.765 53 H HN 0.762 nan 8.280 nan 0.000 0.549 54 G N -0.276 108.679 108.800 0.257 0.000 2.509 54 G HA2 0.362 4.323 3.960 0.002 0.000 0.269 54 G HA3 0.362 4.323 3.960 0.002 0.000 0.269 54 G C 0.840 175.943 174.900 0.339 0.000 1.416 54 G CA -0.642 44.596 45.100 0.230 0.000 1.052 54 G HN 0.895 nan 8.290 nan 0.000 0.542 55 G N -1.403 107.543 108.800 0.243 0.000 2.683 55 G HA2 0.407 4.368 3.960 0.002 0.000 0.213 55 G HA3 0.407 4.368 3.960 0.002 0.000 0.213 55 G C 1.255 176.240 174.900 0.142 0.000 1.142 55 G CA 0.981 46.166 45.100 0.141 0.000 0.793 55 G HN 1.719 nan 8.290 nan 0.000 0.534 56 G N 0.385 109.332 108.800 0.244 0.000 2.602 56 G HA2 0.003 3.964 3.960 0.002 0.000 0.306 56 G HA3 0.003 3.964 3.960 0.002 0.000 0.306 56 G C 1.225 176.130 174.900 0.007 0.000 1.301 56 G CA 0.860 45.992 45.100 0.053 0.000 0.974 56 G HN 1.281 nan 8.290 nan 0.000 0.547 57 A N -0.736 121.996 122.820 -0.147 0.000 2.310 57 A HA 0.643 4.964 4.320 0.002 0.000 0.230 57 A C 1.474 178.742 177.584 -0.527 0.000 1.294 57 A CA 1.365 53.224 52.037 -0.295 0.000 0.898 57 A CB -0.371 18.416 19.000 -0.354 0.000 0.917 57 A HN 0.564 nan 8.150 nan 0.000 0.491 58 F N -1.720 117.993 119.950 -0.395 0.000 2.539 58 F HA 0.230 4.758 4.527 0.002 0.000 0.277 58 F C 2.495 178.182 175.800 -0.189 0.000 0.925 58 F CA 0.794 58.623 58.000 -0.285 0.000 1.193 58 F CB -0.553 38.282 39.000 -0.276 0.000 1.128 58 F HN 0.265 nan 8.300 nan 0.000 0.740 59 G N -0.133 108.683 108.800 0.027 0.000 2.414 59 G HA2 -0.175 3.786 3.960 0.002 0.000 0.215 59 G HA3 -0.175 3.786 3.960 0.002 0.000 0.215 59 G C 1.452 176.262 174.900 -0.150 0.000 1.188 59 G CA 0.955 45.991 45.100 -0.107 0.000 0.783 59 G HN 0.331 nan 8.290 nan 0.000 0.537 60 H N 1.605 120.649 119.070 -0.043 0.000 2.293 60 H HA -0.066 4.491 4.556 0.002 0.000 0.300 60 H C 0.318 175.605 175.328 -0.068 0.000 1.082 60 H CA 1.776 57.798 56.048 -0.044 0.000 1.308 60 H CB -1.405 28.323 29.762 -0.056 0.000 1.375 60 H HN 0.285 nan 8.280 nan 0.000 0.495 61 P HA -0.131 nan 4.420 nan 0.000 0.215 61 P C 2.046 179.308 177.300 -0.064 0.000 1.157 61 P CA 0.974 64.009 63.100 -0.109 0.000 0.874 61 P CB -0.063 31.457 31.700 -0.301 0.000 0.790 62 V N -0.035 119.851 119.914 -0.047 0.000 2.358 62 V HA -0.210 3.911 4.120 0.002 0.000 0.246 62 V C 2.500 178.673 176.094 0.132 0.000 1.047 62 V CA 2.116 64.443 62.300 0.045 0.000 1.035 62 V CB -1.750 30.102 31.823 0.048 0.000 0.658 62 V HN 0.091 nan 8.190 nan 0.000 0.452 63 A N -0.130 122.746 122.820 0.093 0.000 1.908 63 A HA -0.248 4.073 4.320 0.002 0.000 0.218 63 A C 2.268 180.000 177.584 0.248 0.000 1.181 63 A CA 1.930 54.080 52.037 0.188 0.000 0.627 63 A CB -0.458 18.617 19.000 0.126 0.000 0.818 63 A HN 0.540 nan 8.150 nan 0.000 0.445 64 K N -0.074 120.395 120.400 0.116 0.000 2.152 64 K HA -0.164 4.157 4.320 0.002 0.000 0.206 64 K C 1.827 178.435 176.600 0.013 0.000 1.048 64 K CA 1.597 57.913 56.287 0.049 0.000 0.933 64 K CB -0.194 32.308 32.500 0.003 0.000 0.721 64 K HN 0.487 nan 8.250 nan 0.000 0.447 65 K N -0.172 120.220 120.400 -0.013 0.000 2.280 65 K HA -0.138 4.183 4.320 0.002 0.000 0.202 65 K C 0.812 177.223 176.600 -0.316 0.000 1.047 65 K CA 1.180 57.349 56.287 -0.196 0.000 0.942 65 K CB 0.010 32.328 32.500 -0.304 0.000 0.739 65 K HN 0.235 nan 8.250 nan 0.000 0.457 66 Y N 0.181 120.526 120.300 0.074 0.000 2.636 66 Y HA 0.278 4.829 4.550 0.001 0.000 0.260 66 Y C 0.088 176.075 175.900 0.146 0.000 1.177 66 Y CA -0.412 57.765 58.100 0.129 0.000 1.209 66 Y CB 0.503 39.059 38.460 0.159 0.000 1.166 66 Y HN -0.130 nan 8.280 nan 0.000 0.531 67 L N 1.462 122.731 121.223 0.076 0.000 2.329 67 L HA 0.536 4.877 4.340 0.002 0.000 0.279 67 L C -0.515 176.290 176.870 -0.109 0.000 1.014 67 L CA -0.823 53.926 54.840 -0.152 0.000 0.814 67 L CB 1.475 43.375 42.059 -0.264 0.000 1.257 67 L HN -0.097 nan 8.230 nan 0.000 0.424 68 K N 3.578 123.902 120.400 -0.127 0.000 2.435 68 K HA 0.553 4.874 4.320 0.002 0.000 0.251 68 K C -1.055 175.491 176.600 -0.091 0.000 0.954 68 K CA -0.735 55.503 56.287 -0.082 0.000 0.820 68 K CB 2.843 35.318 32.500 -0.042 0.000 1.292 68 K HN 0.322 nan 8.250 nan 0.000 0.436 69 I N 1.794 122.323 120.570 -0.068 0.000 2.315 69 I HA 0.259 4.430 4.170 0.002 0.000 0.291 69 I C 0.151 176.243 176.117 -0.041 0.000 1.006 69 I CA -0.234 61.031 61.300 -0.060 0.000 1.265 69 I CB 0.925 38.893 38.000 -0.053 0.000 1.387 69 I HN 0.590 nan 8.210 nan 0.000 0.475 70 E N 5.913 126.091 120.200 -0.037 0.000 2.244 70 E HA 0.203 4.554 4.350 0.002 0.000 0.260 70 E C -0.804 175.784 176.600 -0.019 0.000 0.884 70 E CA -0.388 55.999 56.400 -0.022 0.000 0.777 70 E CB 0.912 30.604 29.700 -0.013 0.000 1.197 70 E HN 0.538 nan 8.360 nan 0.000 0.416 71 D N 3.820 124.211 120.400 -0.016 0.000 2.705 71 D HA -0.169 4.472 4.640 0.002 0.000 0.240 71 D C 0.393 176.683 176.300 -0.017 0.000 1.137 71 D CA 1.935 55.927 54.000 -0.013 0.000 0.677 71 D CB -1.224 39.572 40.800 -0.008 0.000 1.049 71 D HN 1.007 nan 8.370 nan 0.000 0.427 72 G N 0.480 109.267 108.800 -0.021 0.000 2.323 72 G HA2 -0.305 3.656 3.960 0.002 0.000 0.292 72 G HA3 -0.305 3.656 3.960 0.002 0.000 0.292 72 G C 0.233 175.115 174.900 -0.029 0.000 1.040 72 G CA 1.037 46.123 45.100 -0.025 0.000 0.942 72 G HN 0.660 nan 8.290 nan 0.000 0.506 73 K N -1.348 119.030 120.400 -0.037 0.000 2.571 73 K HA 0.407 4.728 4.320 0.002 0.000 0.289 73 K C -0.512 176.047 176.600 -0.069 0.000 1.028 73 K CA -1.134 55.126 56.287 -0.046 0.000 0.895 73 K CB 1.538 34.018 32.500 -0.033 0.000 1.534 73 K HN 0.183 nan 8.250 nan 0.000 0.421 74 K N 1.186 121.530 120.400 -0.094 0.000 2.138 74 K HA 0.638 4.959 4.320 0.002 0.000 0.263 74 K C -0.712 175.792 176.600 -0.161 0.000 0.965 74 K CA -0.647 55.546 56.287 -0.156 0.000 0.868 74 K CB 1.572 33.946 32.500 -0.210 0.000 1.083 74 K HN 0.473 nan 8.250 nan 0.000 0.443 75 I N 2.189 122.643 120.570 -0.194 0.000 2.722 75 I HA 0.320 4.491 4.170 0.002 0.000 0.292 75 I C -1.480 174.552 176.117 -0.142 0.000 1.267 75 I CA -0.976 60.254 61.300 -0.116 0.000 1.036 75 I CB 1.186 39.182 38.000 -0.008 0.000 1.281 75 I HN 0.457 nan 8.210 nan 0.000 0.423 76 F N 7.430 127.425 119.950 0.074 0.000 2.399 76 F HA 0.550 5.078 4.527 0.001 0.000 0.342 76 F C 0.466 176.304 175.800 0.063 0.000 1.106 76 F CA -0.130 57.900 58.000 0.051 0.000 1.196 76 F CB 1.117 40.106 39.000 -0.018 0.000 1.163 76 F HN 0.241 nan 8.300 nan 0.000 0.547 77 I N -0.627 120.118 120.570 0.290 0.000 2.969 77 I HA 0.547 4.718 4.170 0.002 0.000 0.307 77 I C -0.554 175.713 176.117 0.250 0.000 1.149 77 I CA -1.241 60.183 61.300 0.207 0.000 1.008 77 I CB 2.097 40.182 38.000 0.142 0.000 1.232 77 I HN 0.532 nan 8.210 nan 0.000 0.435 78 N N 2.503 121.310 118.700 0.179 0.000 2.725 78 N HA -0.154 4.587 4.740 0.002 0.000 0.249 78 N C 0.467 176.034 175.510 0.095 0.000 1.103 78 N CA 0.955 54.121 53.050 0.193 0.000 0.707 78 N CB -0.831 37.837 38.487 0.303 0.000 1.043 78 N HN 0.672 nan 8.380 nan 0.000 0.553 79 M N -0.046 119.524 119.600 -0.051 0.000 2.686 79 M HA -0.044 4.437 4.480 0.002 0.000 0.246 79 M C 1.814 178.038 176.300 -0.127 0.000 1.096 79 M CA 0.956 56.085 55.300 -0.284 0.000 1.076 79 M CB -0.509 31.666 32.600 -0.707 0.000 1.504 79 M HN 0.333 nan 8.290 nan 0.000 0.524 80 E N -0.034 120.157 120.200 -0.016 0.000 2.409 80 E HA -0.146 4.205 4.350 0.002 0.000 0.198 80 E C 1.157 177.782 176.600 0.041 0.000 1.024 80 E CA 0.857 57.271 56.400 0.023 0.000 0.861 80 E CB -0.067 29.658 29.700 0.042 0.000 0.788 80 E HN 0.353 nan 8.360 nan 0.000 0.521 81 K N 0.051 120.460 120.400 0.014 0.000 2.403 81 K HA 0.176 4.497 4.320 0.002 0.000 0.199 81 K C 2.130 178.593 176.600 -0.228 0.000 1.199 81 K CA 0.833 57.145 56.287 0.041 0.000 0.924 81 K CB -0.178 32.434 32.500 0.186 0.000 1.137 81 K HN 0.207 nan 8.250 nan 0.000 0.510 82 G N 1.265 109.628 108.800 -0.728 0.000 2.446 82 G HA2 -0.281 3.680 3.960 0.002 0.000 0.217 82 G HA3 -0.281 3.680 3.960 0.002 0.000 0.217 82 G C 1.505 176.001 174.900 -0.674 0.000 1.168 82 G CA 0.653 44.848 45.100 -1.509 0.000 0.771 82 G HN 0.188 nan 8.290 nan 0.000 0.551 83 F N 0.091 119.740 119.950 -0.503 0.000 2.046 83 F HA -0.103 4.425 4.527 0.001 0.000 0.297 83 F C 2.471 178.214 175.800 -0.095 0.000 1.123 83 F CA 2.116 59.937 58.000 -0.299 0.000 1.199 83 F CB -0.211 38.691 39.000 -0.165 0.000 0.972 83 F HN 0.304 nan 8.300 nan 0.000 0.474 84 W N 1.378 122.732 121.300 0.090 0.000 2.335 84 W HA -0.230 4.431 4.660 0.001 0.000 0.311 84 W C 2.121 178.618 176.519 -0.037 0.000 1.213 84 W CA 1.452 58.832 57.345 0.058 0.000 1.274 84 W CB -0.278 29.214 29.460 0.053 0.000 1.148 84 W HN 0.042 nan 8.180 nan 0.000 0.498 85 E N 0.885 120.913 120.200 -0.287 0.000 2.086 85 E HA -0.263 4.088 4.350 0.002 0.000 0.200 85 E C 1.955 178.343 176.600 -0.352 0.000 1.012 85 E CA 2.161 58.342 56.400 -0.364 0.000 0.812 85 E CB -0.912 28.709 29.700 -0.132 0.000 0.743 85 E HN 0.501 nan 8.360 nan 0.000 0.453 86 I N 0.763 121.135 120.570 -0.331 0.000 2.286 86 I HA -0.242 3.929 4.170 0.002 0.000 0.245 86 I C 2.662 178.606 176.117 -0.287 0.000 1.104 86 I CA 0.782 61.911 61.300 -0.285 0.000 1.397 86 I CB -0.248 37.537 38.000 -0.358 0.000 1.072 86 I HN 0.066 nan 8.210 nan 0.000 0.417 87 Q N 0.475 120.079 119.800 -0.327 0.000 2.045 87 Q HA -0.291 4.050 4.340 0.002 0.000 0.206 87 Q C 2.402 178.206 176.000 -0.326 0.000 0.991 87 Q CA 1.866 57.543 55.803 -0.209 0.000 0.851 87 Q CB -0.267 28.499 28.738 0.047 0.000 0.911 87 Q HN 0.388 nan 8.270 nan 0.000 0.418 88 R N 0.015 120.067 120.500 -0.747 0.000 2.094 88 R HA -0.207 4.134 4.340 0.002 0.000 0.239 88 R C 2.205 178.328 176.300 -0.294 0.000 1.137 88 R CA 1.510 57.137 56.100 -0.789 0.000 0.943 88 R CB -0.323 29.282 30.300 -1.158 0.000 0.850 88 R HN 0.272 nan 8.270 nan 0.000 0.433 89 A N 0.701 123.413 122.820 -0.180 0.000 1.877 89 A HA -0.182 4.139 4.320 0.002 0.000 0.216 89 A C 2.181 179.826 177.584 0.102 0.000 1.186 89 A CA 1.570 53.660 52.037 0.088 0.000 0.620 89 A CB -0.390 18.710 19.000 0.167 0.000 0.822 89 A HN 0.275 nan 8.150 nan 0.000 0.443 90 M N -0.609 118.968 119.600 -0.038 0.000 2.117 90 M HA -0.115 4.366 4.480 0.002 0.000 0.262 90 M C 2.154 178.305 176.300 -0.248 0.000 1.065 90 M CA 1.533 56.749 55.300 -0.140 0.000 1.114 90 M CB -1.304 31.193 32.600 -0.172 0.000 1.361 90 M HN 0.404 nan 8.290 nan 0.000 0.408 91 R N -0.487 119.919 120.500 -0.156 0.000 2.117 91 R HA -0.191 4.150 4.340 0.002 0.000 0.243 91 R C 2.337 178.598 176.300 -0.064 0.000 1.143 91 R CA 1.483 57.533 56.100 -0.083 0.000 0.968 91 R CB -0.398 29.908 30.300 0.010 0.000 0.863 91 R HN 0.165 nan 8.270 nan 0.000 0.444 92 R N 0.545 121.021 120.500 -0.041 0.000 2.070 92 R HA -0.141 4.200 4.340 0.002 0.000 0.232 92 R C 1.848 178.070 176.300 -0.130 0.000 1.138 92 R CA 1.580 57.673 56.100 -0.013 0.000 0.936 92 R CB -1.040 29.329 30.300 0.116 0.000 0.839 92 R HN 0.133 nan 8.270 nan 0.000 0.429 93 F N 1.589 121.181 119.950 -0.596 0.000 2.091 93 F HA -0.209 4.319 4.527 0.002 0.000 0.299 93 F C 2.012 177.546 175.800 -0.444 0.000 1.103 93 F CA 2.081 59.578 58.000 -0.839 0.000 1.228 93 F CB -1.060 37.370 39.000 -0.950 0.000 0.984 93 F HN 0.209 nan 8.300 nan 0.000 0.477 94 N N 0.528 119.079 118.700 -0.249 0.000 2.104 94 N HA -0.214 4.527 4.740 0.002 0.000 0.190 94 N C 1.698 177.112 175.510 -0.160 0.000 1.024 94 N CA 1.770 54.711 53.050 -0.180 0.000 0.853 94 N CB -0.568 37.872 38.487 -0.078 0.000 1.008 94 N HN 0.374 nan 8.380 nan 0.000 0.424 95 N N 0.000 118.638 118.700 -0.103 0.000 2.043 95 N HA -0.126 4.615 4.740 0.002 0.000 0.193 95 N C 1.826 177.299 175.510 -0.061 0.000 1.037 95 N CA 1.479 54.501 53.050 -0.045 0.000 0.851 95 N CB -0.180 38.308 38.487 0.001 0.000 1.027 95 N HN 0.309 nan 8.380 nan 0.000 0.422 96 I N 1.433 121.944 120.570 -0.097 0.000 2.163 96 I HA -0.283 3.888 4.170 0.002 0.000 0.243 96 I C 2.237 178.258 176.117 -0.160 0.000 1.085 96 I CA 1.157 62.414 61.300 -0.072 0.000 1.347 96 I CB -0.273 37.657 38.000 -0.116 0.000 1.044 96 I HN 0.125 nan 8.210 nan 0.000 0.408 97 I N 0.565 120.913 120.570 -0.370 0.000 2.179 97 I HA -0.294 3.877 4.170 0.002 0.000 0.242 97 I C 2.480 178.484 176.117 -0.188 0.000 1.088 97 I CA 1.651 62.711 61.300 -0.400 0.000 1.357 97 I CB -0.246 37.302 38.000 -0.752 0.000 1.051 97 I HN 0.150 nan 8.210 nan 0.000 0.409 98 I N 0.458 120.945 120.570 -0.138 0.000 2.252 98 I HA -0.282 3.889 4.170 0.002 0.000 0.245 98 I C 2.102 178.222 176.117 0.005 0.000 1.102 98 I CA 1.263 62.539 61.300 -0.041 0.000 1.385 98 I CB -0.528 37.467 38.000 -0.009 0.000 1.064 98 I HN 0.216 nan 8.210 nan 0.000 0.414 99 D N 0.748 121.157 120.400 0.014 0.000 2.116 99 D HA -0.161 4.480 4.640 0.002 0.000 0.193 99 D C 2.205 178.554 176.300 0.081 0.000 0.998 99 D CA 1.793 55.823 54.000 0.050 0.000 0.836 99 D CB -0.367 40.474 40.800 0.068 0.000 0.951 99 D HN 0.278 nan 8.370 nan 0.000 0.449 100 T N 1.112 115.726 114.554 0.099 0.000 2.643 100 T HA -0.105 4.246 4.350 0.002 0.000 0.264 100 T C 2.279 177.100 174.700 0.202 0.000 1.045 100 T CA 0.709 62.912 62.100 0.172 0.000 1.155 100 T CB -0.533 68.437 68.868 0.169 0.000 0.863 100 T HN 0.124 nan 8.240 nan 0.000 0.420 101 L N 0.947 122.235 121.223 0.108 0.000 2.089 101 L HA -0.205 4.136 4.340 0.002 0.000 0.213 101 L C 3.059 180.015 176.870 0.142 0.000 1.079 101 L CA 1.277 56.180 54.840 0.105 0.000 0.758 101 L CB -0.650 41.427 42.059 0.032 0.000 0.891 101 L HN 0.267 nan 8.230 nan 0.000 0.433 102 Q N -0.278 119.584 119.800 0.103 0.000 2.119 102 Q HA -0.139 4.202 4.340 0.002 0.000 0.201 102 Q C 2.443 178.490 176.000 0.078 0.000 0.972 102 Q CA 1.755 57.606 55.803 0.081 0.000 0.847 102 Q CB -0.290 28.479 28.738 0.052 0.000 0.903 102 Q HN 0.657 nan 8.270 nan 0.000 0.433 103 S N -0.757 114.990 115.700 0.078 0.000 2.584 103 S HA -0.117 4.354 4.470 0.002 0.000 0.240 103 S C 0.875 175.361 174.600 -0.190 0.000 0.975 103 S CA 0.624 58.800 58.200 -0.041 0.000 0.949 103 S CB -0.306 62.861 63.200 -0.055 0.000 0.761 103 S HN 0.352 nan 8.310 nan 0.000 0.536 104 Y N 1.154 121.469 120.300 0.026 0.000 2.696 104 Y HA 0.296 4.847 4.550 0.002 0.000 0.260 104 Y C 0.053 175.968 175.900 0.026 0.000 1.165 104 Y CA -0.817 57.298 58.100 0.026 0.000 1.189 104 Y CB 0.203 38.681 38.460 0.029 0.000 1.180 104 Y HN 0.112 nan 8.280 nan 0.000 0.538 105 D N 0.674 121.141 120.400 0.112 0.000 2.837 105 D HA -0.215 4.426 4.640 0.002 0.000 0.230 105 D C -0.292 176.060 176.300 0.087 0.000 1.152 105 D CA 0.857 54.904 54.000 0.078 0.000 0.736 105 D CB -1.160 39.676 40.800 0.060 0.000 1.084 105 D HN 0.400 nan 8.370 nan 0.000 0.429 106 I N 1.485 122.116 120.570 0.102 0.000 2.352 106 I HA 0.119 4.290 4.170 0.002 0.000 0.290 106 I C -1.522 174.629 176.117 0.056 0.000 1.036 106 I CA -1.733 59.613 61.300 0.076 0.000 1.336 106 I CB 1.060 39.105 38.000 0.074 0.000 1.407 106 I HN -0.288 nan 8.210 nan 0.000 0.497 107 P HA 0.083 nan 4.420 nan 0.000 0.231 107 P C -0.193 177.127 177.300 0.034 0.000 1.756 107 P CA -0.095 63.026 63.100 0.036 0.000 0.990 107 P CB -0.213 31.505 31.700 0.030 0.000 1.973 108 A N 1.847 124.690 122.820 0.037 0.000 2.401 108 A HA 0.474 4.795 4.320 0.002 0.000 0.259 108 A C 0.492 178.100 177.584 0.039 0.000 1.103 108 A CA -0.251 51.808 52.037 0.036 0.000 0.789 108 A CB 0.407 19.426 19.000 0.032 0.000 1.035 108 A HN 0.322 nan 8.150 nan 0.000 0.491 109 V N 0.132 120.073 119.914 0.045 0.000 3.001 109 V HA 0.840 4.961 4.120 0.002 0.000 0.314 109 V C 0.141 176.276 176.094 0.069 0.000 1.099 109 V CA -0.478 61.851 62.300 0.049 0.000 0.989 109 V CB 1.541 33.388 31.823 0.041 0.000 1.040 109 V HN 0.994 nan 8.190 nan 0.000 0.434 110 S N 2.593 118.339 115.700 0.075 0.000 2.457 110 S HA 0.696 5.167 4.470 0.002 0.000 0.289 110 S C -0.576 174.088 174.600 0.107 0.000 1.163 110 S CA -0.636 57.630 58.200 0.111 0.000 1.078 110 S CB 0.257 63.527 63.200 0.117 0.000 0.987 110 S HN 0.624 nan 8.310 nan 0.000 0.482 111 I N 4.947 125.595 120.570 0.130 0.000 2.382 111 I HA 0.342 4.513 4.170 0.002 0.000 0.286 111 I C 0.061 176.216 176.117 0.065 0.000 1.002 111 I CA -0.287 61.088 61.300 0.125 0.000 1.135 111 I CB 1.226 39.333 38.000 0.178 0.000 1.288 111 I HN 0.768 nan 8.210 nan 0.000 0.448 112 Q N 8.280 128.159 119.800 0.132 0.000 2.506 112 Q HA 0.361 4.702 4.340 0.002 0.000 0.242 112 Q C -1.940 174.156 176.000 0.159 0.000 1.060 112 Q CA -1.564 54.286 55.803 0.078 0.000 0.826 112 Q CB 1.866 30.729 28.738 0.208 0.000 1.169 112 Q HN 0.298 nan 8.270 nan 0.000 0.521 113 P HA -0.222 nan 4.420 nan 0.000 0.216 113 P C 1.178 178.291 177.300 -0.313 0.000 1.150 113 P CA 1.609 64.430 63.100 -0.464 0.000 0.843 113 P CB 0.175 31.570 31.700 -0.509 0.000 0.787 114 S N -1.659 113.985 115.700 -0.094 0.000 2.440 114 S HA -0.144 4.327 4.470 0.002 0.000 0.240 114 S C 1.898 176.621 174.600 0.205 0.000 1.014 114 S CA 1.706 59.932 58.200 0.043 0.000 0.980 114 S CB -1.371 61.854 63.200 0.042 0.000 0.775 114 S HN 0.079 nan 8.310 nan 0.000 0.499 115 S N 0.796 116.642 115.700 0.244 0.000 2.458 115 S HA 0.276 4.747 4.470 0.002 0.000 0.223 115 S C 1.166 175.961 174.600 0.325 0.000 1.019 115 S CA 0.738 59.117 58.200 0.299 0.000 0.937 115 S CB -0.272 63.098 63.200 0.283 0.000 0.788 115 S HN 0.921 nan 8.310 nan 0.000 0.511 116 F N -1.524 118.390 119.950 -0.060 0.000 2.925 116 F HA 0.529 5.057 4.527 0.001 0.000 0.359 116 F C -0.087 175.639 175.800 -0.124 0.000 1.038 116 F CA -0.573 57.383 58.000 -0.073 0.000 1.130 116 F CB 0.278 39.241 39.000 -0.061 0.000 1.093 116 F HN -0.249 nan 8.300 nan 0.000 0.561 117 V N 3.330 122.793 119.914 -0.752 0.000 2.498 117 V HA 0.366 4.487 4.120 0.002 0.000 0.279 117 V C 0.023 175.944 176.094 -0.288 0.000 1.048 117 V CA -0.723 61.152 62.300 -0.709 0.000 0.967 117 V CB 1.495 32.708 31.823 -1.017 0.000 0.988 117 V HN 0.087 nan 8.190 nan 0.000 0.473 118 V N 5.601 125.402 119.914 -0.188 0.000 2.448 118 V HA 0.362 4.483 4.120 0.002 0.000 0.295 118 V C -0.435 175.642 176.094 -0.029 0.000 1.025 118 V CA -0.580 61.682 62.300 -0.064 0.000 0.859 118 V CB 1.585 33.382 31.823 -0.042 0.000 0.988 118 V HN 0.720 nan 8.190 nan 0.000 0.431 119 F N 4.657 124.552 119.950 -0.092 0.000 2.423 119 F HA 0.682 5.210 4.527 0.002 0.000 0.356 119 F C 0.799 176.578 175.800 -0.035 0.000 1.170 119 F CA 0.033 57.994 58.000 -0.065 0.000 1.163 119 F CB 0.216 39.190 39.000 -0.044 0.000 1.318 119 F HN 0.580 nan 8.300 nan 0.000 0.569 120 G N 3.815 112.461 108.800 -0.256 0.000 2.820 120 G HA2 0.120 4.081 3.960 0.002 0.000 0.291 120 G HA3 0.120 4.081 3.960 0.002 0.000 0.291 120 G C 0.293 175.019 174.900 -0.289 0.000 1.323 120 G CA -0.521 44.490 45.100 -0.150 0.000 1.055 120 G HN 0.478 nan 8.290 nan 0.000 0.520 121 D N -0.266 120.062 120.400 -0.120 0.000 2.172 121 D HA -0.080 4.561 4.640 0.002 0.000 0.196 121 D C 0.551 176.765 176.300 -0.143 0.000 0.999 121 D CA 1.245 55.184 54.000 -0.101 0.000 0.856 121 D CB 0.235 41.016 40.800 -0.031 0.000 0.934 121 D HN 0.179 nan 8.370 nan 0.000 0.453 122 K N 0.474 120.797 120.400 -0.130 0.000 2.259 122 K HA 0.313 4.634 4.320 0.002 0.000 0.252 122 K C -0.579 175.922 176.600 -0.166 0.000 0.936 122 K CA -1.050 55.175 56.287 -0.104 0.000 0.810 122 K CB 2.358 34.845 32.500 -0.022 0.000 1.143 122 K HN -0.157 nan 8.250 nan 0.000 0.427 123 L N 3.038 124.162 121.223 -0.166 0.000 2.453 123 L HA 0.182 4.523 4.340 0.002 0.000 0.272 123 L C 0.145 176.959 176.870 -0.093 0.000 1.182 123 L CA 0.463 55.165 54.840 -0.231 0.000 0.858 123 L CB 0.073 41.895 42.059 -0.396 0.000 1.120 123 L HN 0.457 nan 8.230 nan 0.000 0.474 124 I N 5.080 125.591 120.570 -0.097 0.000 2.306 124 I HA 0.240 4.411 4.170 0.002 0.000 0.288 124 I C -0.549 175.552 176.117 -0.027 0.000 1.036 124 I CA 0.073 61.364 61.300 -0.015 0.000 1.221 124 I CB 0.157 38.147 38.000 -0.017 0.000 1.385 124 I HN 0.439 nan 8.210 nan 0.000 0.472 125 F N 6.058 125.941 119.950 -0.113 0.000 3.228 125 F HA 0.198 4.726 4.527 0.002 0.000 0.390 125 F C -0.353 175.527 175.800 0.134 0.000 1.235 125 F CA -1.073 56.831 58.000 -0.160 0.000 1.236 125 F CB 0.708 39.388 39.000 -0.534 0.000 1.855 125 F HN 0.372 nan 8.300 nan 0.000 0.647 126 D N 3.271 124.019 120.400 0.578 0.000 2.401 126 D HA 0.038 4.679 4.640 0.002 0.000 0.254 126 D C 0.968 177.589 176.300 0.536 0.000 1.192 126 D CA 0.484 54.761 54.000 0.461 0.000 0.885 126 D CB 1.562 42.570 40.800 0.346 0.000 1.147 126 D HN 0.559 nan 8.370 nan 0.000 0.478 127 T N -0.169 114.568 114.554 0.304 0.000 3.176 127 T HA 0.121 4.472 4.350 0.002 0.000 0.263 127 T C 1.501 176.275 174.700 0.122 0.000 1.021 127 T CA -0.281 61.940 62.100 0.201 0.000 0.905 127 T CB 0.053 68.944 68.868 0.038 0.000 1.057 127 T HN 0.137 nan 8.240 nan 0.000 0.558 128 S N 2.347 118.118 115.700 0.119 0.000 2.351 128 S HA -0.054 4.417 4.470 0.002 0.000 0.220 128 S C 2.560 177.188 174.600 0.047 0.000 1.035 128 S CA 1.310 59.549 58.200 0.066 0.000 1.031 128 S CB -0.894 62.340 63.200 0.057 0.000 0.928 128 S HN 0.788 nan 8.310 nan 0.000 0.433 129 A N 1.368 124.213 122.820 0.042 0.000 1.940 129 A HA -0.055 4.266 4.320 0.002 0.000 0.219 129 A C 2.123 179.725 177.584 0.031 0.000 1.176 129 A CA 1.255 53.301 52.037 0.015 0.000 0.631 129 A CB -0.809 18.173 19.000 -0.030 0.000 0.814 129 A HN 0.479 nan 8.150 nan 0.000 0.446 130 I N -0.558 120.051 120.570 0.064 0.000 2.163 130 I HA -0.314 3.857 4.170 0.002 0.000 0.243 130 I C 2.485 178.623 176.117 0.035 0.000 1.085 130 I CA 1.813 63.151 61.300 0.064 0.000 1.347 130 I CB -0.320 37.738 38.000 0.096 0.000 1.044 130 I HN 0.335 nan 8.210 nan 0.000 0.408 131 K N 0.384 120.800 120.400 0.028 0.000 2.032 131 K HA -0.199 4.122 4.320 0.002 0.000 0.209 131 K C 2.075 178.681 176.600 0.010 0.000 1.048 131 K CA 1.315 57.609 56.287 0.012 0.000 0.927 131 K CB -0.128 32.377 32.500 0.009 0.000 0.712 131 K HN 0.218 nan 8.250 nan 0.000 0.441 132 E N 0.655 120.863 120.200 0.013 0.000 2.077 132 E HA -0.151 4.200 4.350 0.002 0.000 0.193 132 E C 2.018 178.624 176.600 0.010 0.000 0.989 132 E CA 1.326 57.731 56.400 0.010 0.000 0.800 132 E CB -0.160 29.545 29.700 0.008 0.000 0.746 132 E HN 0.387 nan 8.360 nan 0.000 0.452 133 M N 0.146 119.754 119.600 0.013 0.000 2.117 133 M HA -0.140 4.341 4.480 0.002 0.000 0.262 133 M C 2.440 178.748 176.300 0.012 0.000 1.065 133 M CA 1.288 56.597 55.300 0.015 0.000 1.114 133 M CB -0.375 32.237 32.600 0.021 0.000 1.361 133 M HN 0.039 nan 8.290 nan 0.000 0.408 134 L N 0.040 121.269 121.223 0.011 0.000 2.046 134 L HA -0.213 4.128 4.340 0.002 0.000 0.208 134 L C 2.602 179.474 176.870 0.002 0.000 1.077 134 L CA 1.277 56.119 54.840 0.004 0.000 0.747 134 L CB -0.716 41.342 42.059 -0.001 0.000 0.896 134 L HN 0.323 nan 8.230 nan 0.000 0.432 135 K N 0.723 121.125 120.400 0.003 0.000 2.160 135 K HA -0.193 4.128 4.320 0.002 0.000 0.206 135 K C 1.618 178.221 176.600 0.005 0.000 1.047 135 K CA 1.494 57.783 56.287 0.003 0.000 0.930 135 K CB 0.069 32.571 32.500 0.004 0.000 0.720 135 K HN 0.251 nan 8.250 nan 0.000 0.450 136 R N -0.135 120.369 120.500 0.007 0.000 2.466 136 R HA 0.158 4.499 4.340 0.002 0.000 0.279 136 R C -0.016 176.289 176.300 0.010 0.000 0.976 136 R CA 0.101 56.206 56.100 0.008 0.000 1.081 136 R CB -0.058 30.247 30.300 0.009 0.000 1.215 136 R HN 0.348 nan 8.270 nan 0.000 0.546 137 N N 0.386 119.091 118.700 0.008 0.000 2.878 137 N HA -0.175 4.566 4.740 0.002 0.000 0.247 137 N C -0.601 174.916 175.510 0.011 0.000 1.021 137 N CA 0.034 53.089 53.050 0.008 0.000 0.873 137 N CB -0.531 37.963 38.487 0.012 0.000 1.128 137 N HN 0.166 nan 8.380 nan 0.000 0.571 138 L N 1.031 122.262 121.223 0.012 0.000 2.453 138 L HA 0.351 4.692 4.340 0.002 0.000 0.261 138 L C 0.810 177.689 176.870 0.016 0.000 1.179 138 L CA -0.458 54.392 54.840 0.017 0.000 0.813 138 L CB 1.177 43.248 42.059 0.019 0.000 1.110 138 L HN -0.193 nan 8.230 nan 0.000 0.466 139 V N 2.911 122.838 119.914 0.021 0.000 2.277 139 V HA 0.232 4.353 4.120 0.002 0.000 0.269 139 V C -2.171 173.944 176.094 0.035 0.000 1.036 139 V CA -1.598 60.715 62.300 0.021 0.000 0.821 139 V CB 0.953 32.787 31.823 0.019 0.000 1.052 139 V HN 0.567 nan 8.190 nan 0.000 0.462 140 P HA 0.150 nan 4.420 nan 0.000 0.271 140 P C -0.552 176.793 177.300 0.075 0.000 1.233 140 P CA 0.099 63.235 63.100 0.061 0.000 0.764 140 P CB 0.771 32.510 31.700 0.065 0.000 0.825 141 V N 6.182 126.153 119.914 0.094 0.000 2.313 141 V HA 0.261 4.382 4.120 0.002 0.000 0.278 141 V C 0.395 176.578 176.094 0.149 0.000 1.017 141 V CA -0.448 61.926 62.300 0.124 0.000 0.823 141 V CB 0.618 32.517 31.823 0.126 0.000 1.010 141 V HN 0.361 nan 8.190 nan 0.000 0.443 142 I N 5.203 125.844 120.570 0.119 0.000 2.488 142 I HA 0.548 4.719 4.170 0.002 0.000 0.299 142 I C 0.111 176.200 176.117 -0.047 0.000 0.984 142 I CA -0.059 61.271 61.300 0.050 0.000 1.250 142 I CB 1.314 39.374 38.000 0.100 0.000 1.389 142 I HN 0.862 nan 8.210 nan 0.000 0.488 143 H N 1.877 120.851 119.070 -0.162 0.000 2.865 143 H HA 0.799 5.356 4.556 0.002 0.000 0.372 143 H C -0.048 175.151 175.328 -0.215 0.000 1.173 143 H CA -1.299 54.484 56.048 -0.441 0.000 1.147 143 H CB 0.565 29.895 29.762 -0.721 0.000 1.805 143 H HN 0.693 nan 8.280 nan 0.000 0.553 144 G N 0.655 109.428 108.800 -0.044 0.000 2.559 144 G HA2 0.347 4.308 3.960 0.002 0.000 0.235 144 G HA3 0.347 4.308 3.960 0.002 0.000 0.235 144 G C -0.742 174.197 174.900 0.066 0.000 1.266 144 G CA 0.396 45.492 45.100 -0.007 0.000 0.847 144 G HN 0.793 nan 8.290 nan 0.000 0.583 145 D N -0.475 119.896 120.400 -0.049 0.000 2.671 145 D HA 0.278 4.919 4.640 0.002 0.000 0.273 145 D C -0.856 175.332 176.300 -0.186 0.000 1.264 145 D CA -0.657 53.297 54.000 -0.077 0.000 0.788 145 D CB 1.902 42.634 40.800 -0.113 0.000 1.324 145 D HN 0.272 nan 8.370 nan 0.000 0.424 146 I N 1.588 121.975 120.570 -0.306 0.000 2.638 146 I HA 0.468 4.639 4.170 0.002 0.000 0.286 146 I C -0.408 175.493 176.117 -0.360 0.000 1.088 146 I CA 0.130 61.164 61.300 -0.444 0.000 1.397 146 I CB 0.822 38.352 38.000 -0.783 0.000 1.414 146 I HN 0.251 nan 8.210 nan 0.000 0.566 147 V N 5.136 124.948 119.914 -0.170 0.000 3.147 147 V HA 0.598 4.719 4.120 0.002 0.000 0.306 147 V C -0.550 175.664 176.094 0.199 0.000 1.209 147 V CA -1.100 61.232 62.300 0.053 0.000 1.023 147 V CB 1.302 33.115 31.823 -0.017 0.000 1.059 147 V HN 0.752 nan 8.190 nan 0.000 0.435 148 I N 1.091 121.801 120.570 0.233 0.000 2.662 148 I HA 0.761 4.932 4.170 0.002 0.000 0.291 148 I C 0.171 176.301 176.117 0.022 0.000 1.046 148 I CA 0.119 61.444 61.300 0.041 0.000 1.361 148 I CB 0.183 38.137 38.000 -0.076 0.000 1.429 148 I HN 0.929 nan 8.210 nan 0.000 0.558 149 D N 2.079 122.463 120.400 -0.027 0.000 2.549 149 D HA 0.288 4.929 4.640 0.002 0.000 0.270 149 D C -0.169 176.131 176.300 0.001 0.000 1.181 149 D CA -0.554 53.485 54.000 0.066 0.000 1.070 149 D CB 0.431 41.301 40.800 0.117 0.000 1.154 149 D HN 0.684 nan 8.370 nan 0.000 0.602 150 D N -1.494 118.924 120.400 0.030 0.000 2.460 150 D HA 0.101 4.742 4.640 0.002 0.000 0.229 150 D C -0.194 176.105 176.300 -0.002 0.000 1.170 150 D CA -0.396 53.604 54.000 -0.000 0.000 0.827 150 D CB -0.073 40.730 40.800 0.004 0.000 0.973 150 D HN 0.101 nan 8.370 nan 0.000 0.496 151 K N 1.274 121.671 120.400 -0.005 0.000 3.253 151 K HA 0.155 4.476 4.320 0.002 0.000 0.174 151 K C -0.172 176.413 176.600 -0.024 0.000 1.071 151 K CA -0.502 55.784 56.287 -0.002 0.000 0.836 151 K CB 0.261 32.776 32.500 0.025 0.000 0.922 151 K HN -0.079 nan 8.250 nan 0.000 0.565 152 N N -0.392 118.274 118.700 -0.057 0.000 2.732 152 N HA -0.199 4.542 4.740 0.002 0.000 0.250 152 N C 0.421 175.863 175.510 -0.112 0.000 1.097 152 N CA 1.685 54.691 53.050 -0.074 0.000 0.812 152 N CB -0.878 37.595 38.487 -0.022 0.000 1.148 152 N HN 0.618 nan 8.380 nan 0.000 0.572 153 G N -1.779 106.928 108.800 -0.154 0.000 3.176 153 G HA2 0.730 4.691 3.960 0.002 0.000 0.272 153 G HA3 0.730 4.691 3.960 0.002 0.000 0.272 153 G C -1.303 173.387 174.900 -0.351 0.000 1.349 153 G CA -0.681 44.341 45.100 -0.131 0.000 0.953 153 G HN 0.083 nan 8.290 nan 0.000 0.559 154 Y N -1.420 118.965 120.300 0.141 0.000 2.605 154 Y HA 0.835 5.386 4.550 0.002 0.000 0.343 154 Y C 0.212 176.182 175.900 0.116 0.000 1.036 154 Y CA -0.965 57.191 58.100 0.093 0.000 1.065 154 Y CB 2.754 41.197 38.460 -0.029 0.000 1.288 154 Y HN 0.614 nan 8.280 nan 0.000 0.481 155 R N 0.997 121.570 120.500 0.123 0.000 2.604 155 R HA 0.524 4.865 4.340 0.002 0.000 0.270 155 R C -2.196 174.031 176.300 -0.122 0.000 1.052 155 R CA -0.458 55.593 56.100 -0.083 0.000 0.902 155 R CB 1.210 31.151 30.300 -0.599 0.000 1.233 155 R HN 0.630 nan 8.270 nan 0.000 0.455 156 I N 5.058 125.584 120.570 -0.074 0.000 2.352 156 I HA 0.299 4.470 4.170 0.002 0.000 0.290 156 I C 0.280 176.318 176.117 -0.131 0.000 1.036 156 I CA -0.357 60.890 61.300 -0.087 0.000 1.336 156 I CB 1.000 39.001 38.000 0.000 0.000 1.407 156 I HN 0.645 nan 8.210 nan 0.000 0.497 157 I N 7.224 127.743 120.570 -0.086 0.000 2.321 157 I HA 0.217 4.388 4.170 0.002 0.000 0.291 157 I C 0.543 176.663 176.117 0.005 0.000 0.998 157 I CA 0.062 61.363 61.300 0.002 0.000 1.227 157 I CB 0.857 38.868 38.000 0.018 0.000 1.368 157 I HN 0.728 nan 8.210 nan 0.000 0.466 158 S N 4.582 120.314 115.700 0.054 0.000 2.767 158 S HA 0.517 4.988 4.470 0.002 0.000 0.300 158 S C 1.157 175.820 174.600 0.105 0.000 1.123 158 S CA -0.142 58.098 58.200 0.067 0.000 0.992 158 S CB 1.334 64.584 63.200 0.082 0.000 1.138 158 S HN 0.752 nan 8.310 nan 0.000 0.550 159 G N 0.531 109.403 108.800 0.120 0.000 2.440 159 G HA2 -0.197 3.764 3.960 0.002 0.000 0.218 159 G HA3 -0.197 3.764 3.960 0.002 0.000 0.218 159 G C 0.885 175.911 174.900 0.209 0.000 1.154 159 G CA 1.015 46.207 45.100 0.153 0.000 0.767 159 G HN 0.767 nan 8.290 nan 0.000 0.552 160 D N 0.997 121.527 120.400 0.216 0.000 2.123 160 D HA -0.096 4.545 4.640 0.002 0.000 0.196 160 D C 2.038 178.543 176.300 0.342 0.000 0.992 160 D CA 1.120 55.300 54.000 0.299 0.000 0.833 160 D CB -0.182 40.739 40.800 0.201 0.000 0.954 160 D HN 0.257 nan 8.370 nan 0.000 0.455 161 D N 0.116 120.663 120.400 0.244 0.000 2.149 161 D HA -0.034 4.607 4.640 0.002 0.000 0.201 161 D C 2.359 178.808 176.300 0.249 0.000 0.972 161 D CA 0.332 54.484 54.000 0.253 0.000 0.835 161 D CB 0.001 40.944 40.800 0.238 0.000 0.966 161 D HN 0.300 nan 8.370 nan 0.000 0.476 162 I N 0.607 121.310 120.570 0.222 0.000 2.286 162 I HA -0.176 3.995 4.170 0.002 0.000 0.245 162 I C 2.439 178.684 176.117 0.215 0.000 1.104 162 I CA 0.404 61.843 61.300 0.233 0.000 1.397 162 I CB -0.036 38.083 38.000 0.198 0.000 1.072 162 I HN -0.152 nan 8.210 nan 0.000 0.417 163 V N 1.629 121.660 119.914 0.195 0.000 2.223 163 V HA -0.152 3.969 4.120 0.002 0.000 0.244 163 V C -0.228 175.934 176.094 0.114 0.000 1.045 163 V CA 2.177 64.561 62.300 0.141 0.000 1.000 163 V CB -1.960 29.964 31.823 0.169 0.000 0.635 163 V HN 0.277 nan 8.190 nan 0.000 0.445 164 P HA -0.228 nan 4.420 nan 0.000 0.215 164 P C 1.646 178.983 177.300 0.062 0.000 1.157 164 P CA 1.790 64.938 63.100 0.079 0.000 0.874 164 P CB -0.193 31.563 31.700 0.093 0.000 0.790 165 Y N 0.305 120.610 120.300 0.009 0.000 2.128 165 Y HA -0.216 4.335 4.550 0.002 0.000 0.284 165 Y C 2.112 177.942 175.900 -0.117 0.000 1.154 165 Y CA 1.620 59.693 58.100 -0.046 0.000 1.149 165 Y CB -1.040 37.401 38.460 -0.031 0.000 0.976 165 Y HN -0.208 nan 8.280 nan 0.000 0.505 166 L N -0.369 120.822 121.223 -0.054 0.000 2.093 166 L HA -0.176 4.165 4.340 0.002 0.000 0.208 166 L C 2.813 179.573 176.870 -0.184 0.000 1.085 166 L CA 0.937 55.667 54.840 -0.183 0.000 0.755 166 L CB -0.995 41.026 42.059 -0.064 0.000 0.904 166 L HN 0.383 nan 8.230 nan 0.000 0.435 167 A N 0.472 123.224 122.820 -0.113 0.000 1.917 167 A HA -0.303 4.018 4.320 0.002 0.000 0.219 167 A C 1.988 179.493 177.584 -0.132 0.000 1.182 167 A CA 2.502 54.482 52.037 -0.096 0.000 0.633 167 A CB -0.800 18.164 19.000 -0.059 0.000 0.819 167 A HN 0.508 nan 8.150 nan 0.000 0.448 168 N N -0.867 117.723 118.700 -0.184 0.000 2.048 168 N HA -0.174 4.567 4.740 0.002 0.000 0.193 168 N C 1.796 177.154 175.510 -0.254 0.000 1.061 168 N CA 1.661 54.587 53.050 -0.207 0.000 0.849 168 N CB -0.302 38.042 38.487 -0.239 0.000 1.044 168 N HN 0.369 nan 8.380 nan 0.000 0.429 169 E N 0.361 120.307 120.200 -0.424 0.000 2.086 169 E HA -0.178 4.173 4.350 0.002 0.000 0.205 169 E C 1.488 177.952 176.600 -0.226 0.000 1.027 169 E CA 1.605 57.765 56.400 -0.399 0.000 0.830 169 E CB -0.398 28.924 29.700 -0.630 0.000 0.751 169 E HN 0.510 nan 8.360 nan 0.000 0.456 170 L N -0.299 120.806 121.223 -0.197 0.000 2.607 170 L HA 0.124 4.465 4.340 0.002 0.000 0.228 170 L C 0.043 176.858 176.870 -0.092 0.000 1.123 170 L CA -0.177 54.591 54.840 -0.120 0.000 0.890 170 L CB 0.026 42.025 42.059 -0.100 0.000 1.103 170 L HN -0.002 nan 8.230 nan 0.000 0.468 171 K N 1.062 121.400 120.400 -0.102 0.000 4.387 171 K HA -0.152 4.169 4.320 0.002 0.000 0.290 171 K C 0.102 176.668 176.600 -0.056 0.000 0.936 171 K CA 0.760 57.003 56.287 -0.074 0.000 0.890 171 K CB -1.405 31.060 32.500 -0.058 0.000 1.617 171 K HN 0.328 nan 8.250 nan 0.000 0.437 172 A N 0.981 123.767 122.820 -0.058 0.000 2.346 172 A HA 0.274 4.595 4.320 0.002 0.000 0.252 172 A C 1.122 178.690 177.584 -0.027 0.000 1.089 172 A CA 0.066 52.077 52.037 -0.043 0.000 0.797 172 A CB 0.329 19.300 19.000 -0.048 0.000 1.047 172 A HN 0.413 nan 8.150 nan 0.000 0.494 173 D N -1.092 119.299 120.400 -0.015 0.000 2.431 173 D HA 0.167 4.808 4.640 0.002 0.000 0.227 173 D C -0.477 175.833 176.300 0.017 0.000 1.030 173 D CA 0.624 54.624 54.000 0.002 0.000 0.897 173 D CB 0.444 41.249 40.800 0.008 0.000 1.058 173 D HN 0.257 nan 8.370 nan 0.000 0.500 174 L N 1.463 122.695 121.223 0.014 0.000 2.436 174 L HA 0.358 4.699 4.340 0.002 0.000 0.268 174 L C -1.771 175.106 176.870 0.012 0.000 0.974 174 L CA -0.624 54.242 54.840 0.045 0.000 0.826 174 L CB 2.226 44.329 42.059 0.074 0.000 1.291 174 L HN -0.254 nan 8.230 nan 0.000 0.406 175 I N 6.188 126.764 120.570 0.011 0.000 2.362 175 I HA 0.393 4.565 4.170 0.002 0.000 0.289 175 I C -0.602 175.465 176.117 -0.083 0.000 0.994 175 I CA -0.506 60.731 61.300 -0.105 0.000 1.158 175 I CB 1.447 39.346 38.000 -0.167 0.000 1.315 175 I HN 0.504 nan 8.210 nan 0.000 0.451 176 L N 6.943 128.093 121.223 -0.121 0.000 2.298 176 L HA 0.380 4.721 4.340 0.002 0.000 0.284 176 L C -1.117 175.710 176.870 -0.073 0.000 1.013 176 L CA -0.763 54.147 54.840 0.115 0.000 0.824 176 L CB 0.997 43.196 42.059 0.233 0.000 1.221 176 L HN 0.379 nan 8.230 nan 0.000 0.418 177 Y N 2.268 122.701 120.300 0.222 0.000 2.717 177 Y HA 0.429 4.980 4.550 0.002 0.000 0.329 177 Y C 0.711 176.306 175.900 -0.508 0.000 1.017 177 Y CA -0.690 57.385 58.100 -0.042 0.000 1.275 177 Y CB 1.205 39.668 38.460 0.006 0.000 1.109 177 Y HN 0.607 nan 8.280 nan 0.000 0.511 178 A N 2.918 125.455 122.820 -0.472 0.000 2.396 178 A HA 0.537 4.858 4.320 0.002 0.000 0.279 178 A C 0.603 177.991 177.584 -0.326 0.000 1.165 178 A CA 0.157 51.721 52.037 -0.789 0.000 0.824 178 A CB -0.213 18.575 19.000 -0.353 0.000 1.100 178 A HN 0.680 nan 8.150 nan 0.000 0.516 179 T N -1.266 113.099 114.554 -0.316 0.000 2.773 179 T HA 0.477 4.828 4.350 0.002 0.000 0.278 179 T C -0.129 174.527 174.700 -0.074 0.000 1.011 179 T CA -0.436 61.591 62.100 -0.121 0.000 1.014 179 T CB 1.160 69.981 68.868 -0.079 0.000 1.293 179 T HN 0.281 nan 8.240 nan 0.000 0.554 180 D N 0.381 120.762 120.400 -0.031 0.000 2.340 180 D HA 0.223 4.864 4.640 0.002 0.000 0.220 180 D C 0.771 177.072 176.300 0.003 0.000 1.039 180 D CA 0.390 54.384 54.000 -0.009 0.000 0.866 180 D CB 0.144 40.942 40.800 -0.004 0.000 0.913 180 D HN 0.586 nan 8.370 nan 0.000 0.523 181 V N -2.703 117.212 119.914 0.002 0.000 3.040 181 V HA 0.377 4.498 4.120 0.002 0.000 0.312 181 V C 0.580 176.702 176.094 0.046 0.000 1.115 181 V CA -0.861 61.453 62.300 0.024 0.000 0.998 181 V CB 2.273 34.109 31.823 0.023 0.000 1.042 181 V HN -0.358 nan 8.190 nan 0.000 0.433 182 D N 1.442 121.881 120.400 0.064 0.000 2.310 182 D HA 0.343 4.984 4.640 0.002 0.000 0.212 182 D C 0.880 177.252 176.300 0.120 0.000 0.965 182 D CA 2.092 56.149 54.000 0.094 0.000 0.879 182 D CB 0.362 41.209 40.800 0.078 0.000 0.921 182 D HN 1.242 nan 8.370 nan 0.000 0.510 183 G N -1.295 107.562 108.800 0.095 0.000 2.345 183 G HA2 0.049 4.010 3.960 0.002 0.000 0.285 183 G HA3 0.049 4.010 3.960 0.002 0.000 0.285 183 G C -1.396 173.547 174.900 0.071 0.000 1.297 183 G CA -0.681 44.482 45.100 0.106 0.000 0.875 183 G HN -0.077 nan 8.290 nan 0.000 0.506 184 V N 1.411 121.365 119.914 0.067 0.000 2.400 184 V HA 0.222 4.343 4.120 0.002 0.000 0.263 184 V C 0.253 176.378 176.094 0.051 0.000 1.026 184 V CA -0.128 62.204 62.300 0.054 0.000 1.077 184 V CB 0.203 32.054 31.823 0.048 0.000 1.054 184 V HN 0.474 nan 8.190 nan 0.000 0.477 185 L N 6.960 128.220 121.223 0.061 0.000 2.361 185 L HA 0.337 4.678 4.340 0.002 0.000 0.278 185 L C -0.059 176.856 176.870 0.076 0.000 1.113 185 L CA 0.202 55.078 54.840 0.061 0.000 0.849 185 L CB 0.721 42.819 42.059 0.065 0.000 1.155 185 L HN 0.424 nan 8.230 nan 0.000 0.452 186 I N 4.332 124.904 120.570 0.002 0.000 2.437 186 I HA 0.316 4.487 4.170 0.002 0.000 0.279 186 I C -0.614 175.465 176.117 -0.063 0.000 1.028 186 I CA -0.234 60.998 61.300 -0.114 0.000 1.142 186 I CB 0.703 38.515 38.000 -0.314 0.000 1.266 186 I HN 0.578 nan 8.210 nan 0.000 0.461 187 D N 4.245 124.676 120.400 0.051 0.000 2.767 187 D HA -0.225 4.417 4.640 0.002 0.000 0.239 187 D C 0.385 176.710 176.300 0.041 0.000 1.103 187 D CA 0.562 54.595 54.000 0.055 0.000 0.710 187 D CB -1.545 39.260 40.800 0.008 0.000 1.084 187 D HN 0.790 nan 8.370 nan 0.000 0.435 188 N N -0.126 118.607 118.700 0.056 0.000 2.716 188 N HA -0.248 4.493 4.740 0.002 0.000 0.250 188 N C -1.311 174.217 175.510 0.031 0.000 1.033 188 N CA 1.277 54.353 53.050 0.043 0.000 0.727 188 N CB -0.088 38.421 38.487 0.037 0.000 0.950 188 N HN 0.363 nan 8.380 nan 0.000 0.541 189 K N 0.239 120.653 120.400 0.024 0.000 2.615 189 K HA 0.335 4.656 4.320 0.002 0.000 0.249 189 K C -2.831 173.777 176.600 0.014 0.000 0.977 189 K CA -1.525 54.771 56.287 0.016 0.000 0.833 189 K CB 2.134 34.635 32.500 0.002 0.000 1.208 189 K HN -0.011 nan 8.250 nan 0.000 0.443 190 P HA 0.072 nan 4.420 nan 0.000 0.265 190 P C 0.271 177.585 177.300 0.023 0.000 1.222 190 P CA -0.181 62.942 63.100 0.039 0.000 0.767 190 P CB 0.413 32.151 31.700 0.064 0.000 0.801 191 I N 3.422 123.997 120.570 0.008 0.000 2.618 191 I HA -0.053 4.118 4.170 0.002 0.000 0.284 191 I C 1.689 177.811 176.117 0.008 0.000 1.146 191 I CA -0.093 61.202 61.300 -0.008 0.000 1.425 191 I CB 0.715 38.697 38.000 -0.029 0.000 1.383 191 I HN 0.377 nan 8.210 nan 0.000 0.562 192 K N 7.002 127.403 120.400 0.002 0.000 1.985 192 K HA -0.088 4.233 4.320 0.002 0.000 0.210 192 K C 0.775 177.371 176.600 -0.007 0.000 1.047 192 K CA 1.120 57.414 56.287 0.012 0.000 0.932 192 K CB 0.149 32.652 32.500 0.005 0.000 0.716 192 K HN 0.664 nan 8.250 nan 0.000 0.439 193 R N 0.179 120.660 120.500 -0.032 0.000 2.750 193 R HA 0.461 4.802 4.340 0.002 0.000 0.281 193 R C -1.459 174.800 176.300 -0.068 0.000 0.972 193 R CA -0.589 55.471 56.100 -0.066 0.000 0.912 193 R CB 1.320 31.573 30.300 -0.079 0.000 1.187 193 R HN 0.131 nan 8.270 nan 0.000 0.464 194 I N 3.790 124.307 120.570 -0.088 0.000 2.478 194 I HA 0.324 4.495 4.170 0.002 0.000 0.287 194 I C -1.175 174.830 176.117 -0.185 0.000 1.042 194 I CA -0.587 60.677 61.300 -0.061 0.000 1.067 194 I CB 1.988 40.005 38.000 0.028 0.000 1.233 194 I HN 0.779 nan 8.210 nan 0.000 0.431 195 D N 3.690 123.942 120.400 -0.248 0.000 2.752 195 D HA 0.213 4.854 4.640 0.002 0.000 0.313 195 D C 0.002 176.106 176.300 -0.327 0.000 1.225 195 D CA -0.951 52.664 54.000 -0.641 0.000 0.976 195 D CB 0.649 41.150 40.800 -0.498 0.000 1.443 195 D HN 0.426 nan 8.370 nan 0.000 0.515 196 K N -0.820 119.363 120.400 -0.362 0.000 2.664 196 K HA 0.059 4.380 4.320 0.002 0.000 0.193 196 K C -0.023 176.585 176.600 0.013 0.000 1.028 196 K CA 0.528 56.838 56.287 0.038 0.000 1.005 196 K CB -0.483 32.065 32.500 0.080 0.000 0.815 196 K HN 0.151 nan 8.250 nan 0.000 0.496 197 N N 0.938 119.618 118.700 -0.033 0.000 2.177 197 N HA -0.008 4.733 4.740 0.002 0.000 0.218 197 N C -0.139 175.382 175.510 0.018 0.000 1.182 197 N CA 0.164 53.213 53.050 -0.002 0.000 0.882 197 N CB 0.701 39.171 38.487 -0.028 0.000 1.052 197 N HN 0.567 nan 8.380 nan 0.000 0.519 198 N N -0.560 118.154 118.700 0.024 0.000 1.899 198 N HA 0.003 4.744 4.740 0.002 0.000 0.223 198 N C 0.978 176.525 175.510 0.061 0.000 1.411 198 N CA -0.243 52.831 53.050 0.041 0.000 0.737 198 N CB -0.063 38.429 38.487 0.009 0.000 1.100 198 N HN 0.090 nan 8.380 nan 0.000 0.527 199 I N 0.931 121.536 120.570 0.058 0.000 2.069 199 I HA -0.329 3.842 4.170 0.002 0.000 0.237 199 I C 1.697 177.828 176.117 0.023 0.000 1.053 199 I CA 1.696 63.018 61.300 0.036 0.000 1.311 199 I CB -0.180 37.834 38.000 0.025 0.000 1.030 199 I HN -0.089 nan 8.210 nan 0.000 0.398 200 Y N 1.291 121.637 120.300 0.076 0.000 2.139 200 Y HA -0.338 4.213 4.550 0.002 0.000 0.282 200 Y C 2.636 178.571 175.900 0.058 0.000 1.179 200 Y CA 2.138 60.270 58.100 0.054 0.000 1.161 200 Y CB -0.962 37.524 38.460 0.044 0.000 0.970 200 Y HN 0.274 nan 8.280 nan 0.000 0.511 201 K N -0.108 120.421 120.400 0.214 0.000 2.211 201 K HA -0.165 4.156 4.320 0.002 0.000 0.204 201 K C 1.612 178.294 176.600 0.136 0.000 1.047 201 K CA 1.345 57.719 56.287 0.144 0.000 0.935 201 K CB -0.140 32.419 32.500 0.097 0.000 0.728 201 K HN 0.215 nan 8.250 nan 0.000 0.452 202 I N 1.152 121.795 120.570 0.121 0.000 2.429 202 I HA -0.167 4.004 4.170 0.002 0.000 0.247 202 I C 2.247 178.456 176.117 0.154 0.000 1.099 202 I CA 0.788 62.158 61.300 0.116 0.000 1.422 202 I CB -1.047 36.995 38.000 0.071 0.000 1.112 202 I HN 0.177 nan 8.210 nan 0.000 0.430 203 L N 0.853 122.155 121.223 0.132 0.000 1.990 203 L HA -0.294 4.047 4.340 0.002 0.000 0.213 203 L C 2.403 179.351 176.870 0.131 0.000 1.072 203 L CA 1.560 56.475 54.840 0.124 0.000 0.755 203 L CB -0.951 41.189 42.059 0.135 0.000 0.889 203 L HN 0.297 nan 8.230 nan 0.000 0.432 204 N N -0.492 118.295 118.700 0.145 0.000 2.061 204 N HA -0.280 4.461 4.740 0.002 0.000 0.193 204 N C 1.777 177.351 175.510 0.107 0.000 1.030 204 N CA 1.794 54.910 53.050 0.111 0.000 0.856 204 N CB -0.612 37.940 38.487 0.108 0.000 1.023 204 N HN 0.384 nan 8.380 nan 0.000 0.424 205 Y N 1.579 121.903 120.300 0.040 0.000 2.181 205 Y HA -0.076 4.475 4.550 0.002 0.000 0.288 205 Y C 2.302 178.217 175.900 0.025 0.000 1.146 205 Y CA 1.249 59.366 58.100 0.029 0.000 1.164 205 Y CB -0.419 38.058 38.460 0.028 0.000 0.982 205 Y HN -0.008 nan 8.280 nan 0.000 0.515 206 L N -0.664 120.657 121.223 0.164 0.000 2.187 206 L HA -0.256 4.085 4.340 0.002 0.000 0.213 206 L C 2.206 179.054 176.870 -0.037 0.000 1.100 206 L CA 1.611 56.494 54.840 0.072 0.000 0.765 206 L CB -0.494 41.629 42.059 0.106 0.000 0.904 206 L HN 0.189 nan 8.230 nan 0.000 0.437 207 S N -0.662 115.019 115.700 -0.031 0.000 2.528 207 S HA 0.082 4.553 4.470 0.002 0.000 0.219 207 S C 1.233 175.780 174.600 -0.089 0.000 0.985 207 S CA 0.337 58.513 58.200 -0.040 0.000 0.914 207 S CB -0.085 63.113 63.200 -0.003 0.000 0.776 207 S HN 0.518 nan 8.310 nan 0.000 0.526 208 G N 1.632 110.331 108.800 -0.169 0.000 2.529 208 G HA2 0.218 4.179 3.960 0.002 0.000 0.277 208 G HA3 0.218 4.179 3.960 0.002 0.000 0.277 208 G C 0.908 175.695 174.900 -0.188 0.000 1.383 208 G CA 0.289 45.271 45.100 -0.197 0.000 1.050 208 G HN 0.410 nan 8.290 nan 0.000 0.526 209 S N -2.373 113.225 115.700 -0.169 0.000 2.511 209 S HA 0.063 4.534 4.470 0.002 0.000 0.214 209 S C 1.184 175.706 174.600 -0.130 0.000 0.997 209 S CA 0.198 58.326 58.200 -0.120 0.000 0.908 209 S CB -0.064 63.091 63.200 -0.074 0.000 0.803 209 S HN 0.565 nan 8.310 nan 0.000 0.504 210 N N 1.640 120.217 118.700 -0.205 0.000 2.235 210 N HA 0.178 4.919 4.740 0.002 0.000 0.209 210 N C -0.195 175.200 175.510 -0.192 0.000 1.122 210 N CA -0.169 52.792 53.050 -0.148 0.000 0.845 210 N CB 0.618 39.067 38.487 -0.063 0.000 1.004 210 N HN 0.265 nan 8.380 nan 0.000 0.499 211 S N 0.532 116.054 115.700 -0.298 0.000 2.565 211 S HA 0.198 4.669 4.470 0.002 0.000 0.276 211 S C 1.158 175.741 174.600 -0.029 0.000 1.326 211 S CA -0.577 57.514 58.200 -0.180 0.000 1.045 211 S CB 0.632 63.708 63.200 -0.206 0.000 0.918 211 S HN 0.026 nan 8.310 nan 0.000 0.505 212 I N 2.681 123.280 120.570 0.048 0.000 2.716 212 I HA 0.178 4.349 4.170 0.002 0.000 0.259 212 I C 0.768 176.896 176.117 0.018 0.000 1.172 212 I CA 0.692 62.014 61.300 0.037 0.000 1.478 212 I CB -0.344 37.691 38.000 0.058 0.000 1.104 212 I HN 0.621 nan 8.210 nan 0.000 0.439 213 D N 0.106 120.519 120.400 0.022 0.000 2.454 213 D HA 0.241 4.882 4.640 0.002 0.000 0.225 213 D C 0.788 177.085 176.300 -0.006 0.000 1.081 213 D CA -0.170 53.835 54.000 0.008 0.000 0.864 213 D CB 1.042 41.852 40.800 0.016 0.000 1.040 213 D HN 0.001 nan 8.370 nan 0.000 0.517 214 V N 1.697 121.602 119.914 -0.017 0.000 3.542 214 V HA 0.167 4.288 4.120 0.002 0.000 0.296 214 V C 1.402 177.484 176.094 -0.021 0.000 1.364 214 V CA 0.702 62.987 62.300 -0.025 0.000 1.118 214 V CB -0.386 31.418 31.823 -0.032 0.000 0.972 214 V HN 0.592 nan 8.190 nan 0.000 0.430 215 T N -3.136 111.407 114.554 -0.018 0.000 3.129 215 T HA 0.307 4.658 4.350 0.002 0.000 0.251 215 T C 1.756 176.446 174.700 -0.017 0.000 1.117 215 T CA 0.921 63.008 62.100 -0.022 0.000 1.034 215 T CB -0.098 68.755 68.868 -0.025 0.000 0.968 215 T HN 1.609 nan 8.240 nan 0.000 0.526 216 G N 0.365 109.162 108.800 -0.005 0.000 2.153 216 G HA2 -0.220 3.741 3.960 0.002 0.000 0.252 216 G HA3 -0.220 3.741 3.960 0.002 0.000 0.252 216 G C 1.042 175.959 174.900 0.028 0.000 0.994 216 G CA 0.172 45.279 45.100 0.012 0.000 0.698 216 G HN 0.901 nan 8.290 nan 0.000 0.521 217 G N 0.087 108.894 108.800 0.010 0.000 2.484 217 G HA2 -0.063 3.898 3.960 0.002 0.000 0.215 217 G HA3 -0.063 3.898 3.960 0.002 0.000 0.215 217 G C 1.863 176.767 174.900 0.006 0.000 1.219 217 G CA 1.674 46.780 45.100 0.010 0.000 0.791 217 G HN 0.374 nan 8.290 nan 0.000 0.550 218 M N 0.759 120.351 119.600 -0.014 0.000 2.108 218 M HA -0.042 4.439 4.480 0.002 0.000 0.261 218 M C 2.400 178.690 176.300 -0.017 0.000 1.066 218 M CA 1.261 56.540 55.300 -0.035 0.000 1.107 218 M CB -1.067 31.532 32.600 -0.002 0.000 1.356 218 M HN 0.247 nan 8.290 nan 0.000 0.406 219 K N -0.949 119.466 120.400 0.026 0.000 2.074 219 K HA -0.228 4.093 4.320 0.002 0.000 0.209 219 K C 2.060 178.684 176.600 0.040 0.000 1.048 219 K CA 1.685 57.995 56.287 0.037 0.000 0.926 219 K CB -0.526 32.009 32.500 0.059 0.000 0.713 219 K HN 0.250 nan 8.250 nan 0.000 0.444 220 Y N 2.129 122.396 120.300 -0.054 0.000 2.200 220 Y HA -0.184 4.367 4.550 0.002 0.000 0.290 220 Y C 1.834 177.689 175.900 -0.075 0.000 1.137 220 Y CA 1.485 59.554 58.100 -0.051 0.000 1.163 220 Y CB 0.074 38.511 38.460 -0.038 0.000 0.988 220 Y HN -0.080 nan 8.280 nan 0.000 0.518 221 K N -0.006 120.287 120.400 -0.177 0.000 2.025 221 K HA -0.140 4.181 4.320 0.002 0.000 0.207 221 K C 2.044 178.532 176.600 -0.187 0.000 1.049 221 K CA 1.944 58.036 56.287 -0.324 0.000 0.933 221 K CB -0.297 31.836 32.500 -0.612 0.000 0.714 221 K HN 0.341 nan 8.250 nan 0.000 0.438 222 I N 1.276 121.768 120.570 -0.130 0.000 2.163 222 I HA -0.290 3.881 4.170 0.002 0.000 0.243 222 I C 2.058 178.064 176.117 -0.186 0.000 1.085 222 I CA 1.495 62.742 61.300 -0.088 0.000 1.347 222 I CB -0.308 37.665 38.000 -0.045 0.000 1.044 222 I HN 0.216 nan 8.210 nan 0.000 0.408 223 E N 0.201 120.271 120.200 -0.216 0.000 2.106 223 E HA -0.194 4.157 4.350 0.002 0.000 0.192 223 E C 2.250 178.674 176.600 -0.293 0.000 0.984 223 E CA 1.140 57.383 56.400 -0.261 0.000 0.806 223 E CB -0.026 29.570 29.700 -0.173 0.000 0.750 223 E HN 0.353 nan 8.360 nan 0.000 0.458 224 M N 0.108 119.514 119.600 -0.323 0.000 2.200 224 M HA -0.059 4.422 4.480 0.002 0.000 0.265 224 M C 2.281 178.481 176.300 -0.168 0.000 1.066 224 M CA 1.182 56.319 55.300 -0.271 0.000 1.127 224 M CB -0.652 31.740 32.600 -0.347 0.000 1.379 224 M HN 0.142 nan 8.290 nan 0.000 0.420 225 I N -0.295 120.203 120.570 -0.120 0.000 2.127 225 I HA -0.322 3.849 4.170 0.002 0.000 0.241 225 I C 2.803 178.839 176.117 -0.134 0.000 1.075 225 I CA 1.233 62.505 61.300 -0.048 0.000 1.334 225 I CB -0.514 37.516 38.000 0.051 0.000 1.040 225 I HN 0.304 nan 8.210 nan 0.000 0.405 226 R N 1.756 122.023 120.500 -0.388 0.000 2.096 226 R HA -0.211 4.130 4.340 0.002 0.000 0.235 226 R C 2.094 178.152 176.300 -0.402 0.000 1.127 226 R CA 1.730 57.344 56.100 -0.811 0.000 0.968 226 R CB -0.325 29.164 30.300 -1.352 0.000 0.861 226 R HN 0.332 nan 8.270 nan 0.000 0.440 227 K N 0.063 120.297 120.400 -0.276 0.000 2.217 227 K HA -0.041 4.280 4.320 0.002 0.000 0.202 227 K C 0.443 176.976 176.600 -0.113 0.000 1.051 227 K CA 1.241 57.425 56.287 -0.172 0.000 0.952 227 K CB 0.096 32.508 32.500 -0.146 0.000 0.736 227 K HN 0.208 nan 8.250 nan 0.000 0.453 228 N N 0.992 119.632 118.700 -0.100 0.000 2.376 228 N HA 0.074 4.815 4.740 0.002 0.000 0.249 228 N C -1.121 174.372 175.510 -0.028 0.000 1.140 228 N CA -0.123 52.889 53.050 -0.062 0.000 0.870 228 N CB 0.519 38.970 38.487 -0.059 0.000 1.124 228 N HN 0.006 nan 8.380 nan 0.000 0.505 229 K N 0.739 121.130 120.400 -0.016 0.000 4.082 229 K HA -0.254 4.067 4.320 0.002 0.000 0.273 229 K C -0.012 176.618 176.600 0.050 0.000 0.774 229 K CA 0.298 56.614 56.287 0.049 0.000 0.637 229 K CB -1.579 30.942 32.500 0.034 0.000 1.857 229 K HN 0.540 nan 8.250 nan 0.000 0.421 230 C N -2.066 117.271 119.300 0.063 0.000 3.567 230 C HA 0.784 5.245 4.460 0.002 0.000 0.347 230 C C -0.348 174.677 174.990 0.059 0.000 3.858 230 C CA -1.216 57.828 59.018 0.043 0.000 1.476 230 C CB 1.620 29.368 27.740 0.014 0.000 4.351 230 C HN 0.651 nan 8.230 nan 0.000 0.518 231 R N -0.152 120.365 120.500 0.029 0.000 2.725 231 R HA 0.670 5.011 4.340 0.002 0.000 0.277 231 R C -0.655 175.641 176.300 -0.007 0.000 0.987 231 R CA 0.402 56.497 56.100 -0.009 0.000 0.901 231 R CB 1.995 32.279 30.300 -0.028 0.000 1.207 231 R HN 1.467 nan 8.270 nan 0.000 0.463 232 G N 1.865 110.613 108.800 -0.087 0.000 2.692 232 G HA2 0.606 4.567 3.960 0.002 0.000 0.291 232 G HA3 0.606 4.567 3.960 0.002 0.000 0.291 232 G C -1.914 172.893 174.900 -0.156 0.000 1.423 232 G CA -0.556 44.548 45.100 0.006 0.000 0.843 232 G HN 0.324 nan 8.290 nan 0.000 0.486 233 F N -0.237 119.825 119.950 0.187 0.000 2.551 233 F HA 0.605 5.133 4.527 0.002 0.000 0.316 233 F C -0.049 176.017 175.800 0.444 0.000 1.089 233 F CA -0.851 57.304 58.000 0.260 0.000 0.915 233 F CB 2.950 42.051 39.000 0.168 0.000 1.186 233 F HN 0.264 nan 8.300 nan 0.000 0.456 234 V N 4.684 124.923 119.914 0.541 0.000 2.378 234 V HA 0.555 4.676 4.120 0.002 0.000 0.288 234 V C -0.712 175.635 176.094 0.421 0.000 1.016 234 V CA -0.751 61.789 62.300 0.401 0.000 0.840 234 V CB 0.795 32.742 31.823 0.207 0.000 0.994 234 V HN 0.626 nan 8.190 nan 0.000 0.431 235 F N 1.749 121.803 119.950 0.174 0.000 2.692 235 F HA 0.643 5.171 4.527 0.002 0.000 0.320 235 F C -0.432 175.425 175.800 0.095 0.000 1.123 235 F CA -1.262 56.811 58.000 0.123 0.000 0.961 235 F CB 1.594 40.657 39.000 0.105 0.000 1.383 235 F HN 0.262 nan 8.300 nan 0.000 0.483 236 N N 0.580 119.400 118.700 0.201 0.000 2.411 236 N HA 0.242 4.983 4.740 0.002 0.000 0.259 236 N C 0.621 176.216 175.510 0.142 0.000 1.103 236 N CA 0.282 53.386 53.050 0.090 0.000 0.954 236 N CB 1.595 40.145 38.487 0.106 0.000 1.085 236 N HN 0.984 nan 8.380 nan 0.000 0.485 237 G N 2.915 111.712 108.800 -0.005 0.000 2.985 237 G HA2 -0.075 3.886 3.960 0.002 0.000 0.209 237 G HA3 -0.075 3.886 3.960 0.002 0.000 0.209 237 G C 1.011 175.959 174.900 0.079 0.000 1.165 237 G CA -0.100 45.038 45.100 0.064 0.000 0.776 237 G HN 0.624 nan 8.290 nan 0.000 0.541 238 N N -0.570 118.169 118.700 0.065 0.000 2.373 238 N HA 0.086 4.827 4.740 0.002 0.000 0.181 238 N C 0.888 176.438 175.510 0.066 0.000 1.082 238 N CA 0.026 53.110 53.050 0.057 0.000 0.885 238 N CB 0.352 38.865 38.487 0.043 0.000 0.977 238 N HN 0.086 nan 8.380 nan 0.000 0.462 239 K N 1.637 122.090 120.400 0.088 0.000 2.201 239 K HA 0.382 4.703 4.320 0.002 0.000 0.278 239 K C -0.666 175.980 176.600 0.076 0.000 1.027 239 K CA -0.515 55.819 56.287 0.078 0.000 0.909 239 K CB 1.017 33.568 32.500 0.085 0.000 1.062 239 K HN -0.050 nan 8.250 nan 0.000 0.465 240 A N 4.281 127.133 122.820 0.053 0.000 2.537 240 A HA 0.018 4.339 4.320 0.002 0.000 0.260 240 A C 0.178 177.787 177.584 0.041 0.000 1.082 240 A CA 0.879 52.940 52.037 0.040 0.000 0.765 240 A CB -0.712 18.303 19.000 0.024 0.000 1.019 240 A HN 1.187 nan 8.150 nan 0.000 0.507 241 N N 1.020 119.750 118.700 0.050 0.000 2.955 241 N HA -0.216 4.525 4.740 0.002 0.000 0.199 241 N C 0.974 176.525 175.510 0.067 0.000 0.939 241 N CA 1.246 54.339 53.050 0.071 0.000 1.028 241 N CB -1.424 37.092 38.487 0.049 0.000 1.000 241 N HN 0.822 nan 8.380 nan 0.000 0.577 242 N N 0.791 119.524 118.700 0.054 0.000 2.149 242 N HA -0.017 4.724 4.740 0.002 0.000 0.188 242 N C 1.487 176.927 175.510 -0.118 0.000 1.019 242 N CA 1.329 54.377 53.050 -0.004 0.000 0.857 242 N CB 0.008 38.595 38.487 0.166 0.000 0.997 242 N HN 0.310 nan 8.380 nan 0.000 0.426 243 I N -0.216 120.395 120.570 0.067 0.000 2.353 243 I HA -0.246 3.925 4.170 0.002 0.000 0.248 243 I C 2.093 178.194 176.117 -0.027 0.000 1.119 243 I CA 0.725 62.071 61.300 0.077 0.000 1.417 243 I CB -0.138 37.967 38.000 0.176 0.000 1.078 243 I HN 0.224 nan 8.210 nan 0.000 0.421 244 Y N 2.129 122.368 120.300 -0.102 0.000 2.133 244 Y HA -0.251 4.300 4.550 0.002 0.000 0.287 244 Y C 2.433 178.217 175.900 -0.194 0.000 1.134 244 Y CA 1.641 59.671 58.100 -0.118 0.000 1.133 244 Y CB -0.220 38.184 38.460 -0.093 0.000 0.987 244 Y HN -0.068 nan 8.280 nan 0.000 0.502 245 K N 0.250 120.478 120.400 -0.286 0.000 2.009 245 K HA -0.199 4.123 4.320 0.002 0.000 0.210 245 K C 2.399 178.669 176.600 -0.551 0.000 1.049 245 K CA 1.385 57.411 56.287 -0.436 0.000 0.929 245 K CB -0.628 31.712 32.500 -0.266 0.000 0.714 245 K HN 0.408 nan 8.250 nan 0.000 0.440 246 A N 1.715 124.158 122.820 -0.629 0.000 1.903 246 A HA -0.224 4.098 4.320 0.002 0.000 0.219 246 A C 2.188 179.435 177.584 -0.561 0.000 1.191 246 A CA 1.670 53.203 52.037 -0.841 0.000 0.638 246 A CB -0.931 17.303 19.000 -1.277 0.000 0.823 246 A HN 0.226 nan 8.150 nan 0.000 0.451 247 L N -0.733 120.258 121.223 -0.387 0.000 2.131 247 L HA -0.169 4.172 4.340 0.002 0.000 0.210 247 L C 2.450 179.222 176.870 -0.163 0.000 1.092 247 L CA 0.900 55.597 54.840 -0.239 0.000 0.759 247 L CB -0.353 41.603 42.059 -0.172 0.000 0.903 247 L HN 0.414 nan 8.230 nan 0.000 0.435 248 L N -0.856 120.176 121.223 -0.318 0.000 2.240 248 L HA 0.023 4.364 4.340 0.002 0.000 0.211 248 L C 1.354 178.086 176.870 -0.231 0.000 1.106 248 L CA 0.983 55.650 54.840 -0.288 0.000 0.793 248 L CB -0.527 41.141 42.059 -0.652 0.000 0.927 248 L HN 0.529 nan 8.230 nan 0.000 0.446 249 G N 1.007 109.587 108.800 -0.366 0.000 2.181 249 G HA2 -0.177 3.784 3.960 0.002 0.000 0.152 249 G HA3 -0.177 3.784 3.960 0.002 0.000 0.152 249 G C 0.298 174.946 174.900 -0.419 0.000 1.026 249 G CA 0.189 45.062 45.100 -0.379 0.000 0.699 249 G HN 0.593 nan 8.290 nan 0.000 0.497 250 E N -1.086 118.810 120.200 -0.506 0.000 2.862 250 E HA 0.366 4.717 4.350 0.002 0.000 0.204 250 E C 0.275 176.669 176.600 -0.343 0.000 0.966 250 E CA -0.286 55.914 56.400 -0.334 0.000 1.257 250 E CB 0.844 30.404 29.700 -0.233 0.000 1.053 250 E HN 0.655 nan 8.360 nan 0.000 0.487 251 V N 1.910 121.494 119.914 -0.550 0.000 2.572 251 V HA 0.056 4.177 4.120 0.002 0.000 0.291 251 V C -0.146 175.841 176.094 -0.179 0.000 1.039 251 V CA 0.094 62.143 62.300 -0.418 0.000 1.055 251 V CB 0.891 32.295 31.823 -0.700 0.000 0.969 251 V HN 0.238 nan 8.190 nan 0.000 0.482 252 E N 5.887 126.049 120.200 -0.062 0.000 2.003 252 E HA 0.482 4.833 4.350 0.002 0.000 0.279 252 E C 0.452 177.112 176.600 0.101 0.000 1.132 252 E CA 0.466 56.888 56.400 0.036 0.000 0.888 252 E CB 1.089 30.804 29.700 0.025 0.000 1.056 252 E HN 0.949 nan 8.360 nan 0.000 0.399 253 G N 2.409 111.311 108.800 0.170 0.000 3.504 253 G HA2 0.135 4.096 3.960 0.002 0.000 0.162 253 G HA3 0.135 4.096 3.960 0.002 0.000 0.162 253 G C -0.454 174.554 174.900 0.180 0.000 1.311 253 G CA -0.137 45.086 45.100 0.205 0.000 1.322 253 G HN 0.339 nan 8.290 nan 0.000 0.738 254 T N 0.980 115.665 114.554 0.219 0.000 2.879 254 T HA 0.564 4.915 4.350 0.002 0.000 0.290 254 T C -1.216 173.521 174.700 0.062 0.000 0.993 254 T CA -0.372 61.802 62.100 0.124 0.000 0.975 254 T CB 2.501 71.425 68.868 0.093 0.000 0.981 254 T HN 0.416 nan 8.240 nan 0.000 0.439 255 E N 2.907 123.063 120.200 -0.073 0.000 2.231 255 E HA 0.592 4.943 4.350 0.002 0.000 0.277 255 E C -1.062 175.395 176.600 -0.239 0.000 0.999 255 E CA -0.710 55.477 56.400 -0.355 0.000 0.827 255 E CB 0.820 30.313 29.700 -0.344 0.000 1.101 255 E HN 0.530 nan 8.360 nan 0.000 0.393 256 I N 3.591 123.994 120.570 -0.280 0.000 2.476 256 I HA 0.235 4.406 4.170 0.002 0.000 0.281 256 I C -1.010 175.047 176.117 -0.101 0.000 1.040 256 I CA -0.680 60.568 61.300 -0.088 0.000 1.094 256 I CB 1.649 39.682 38.000 0.054 0.000 1.219 256 I HN 0.359 nan 8.210 nan 0.000 0.450 257 D N 6.157 126.412 120.400 -0.242 0.000 2.481 257 D HA 0.452 5.093 4.640 0.002 0.000 0.246 257 D C -0.776 175.193 176.300 -0.551 0.000 1.109 257 D CA -0.195 53.638 54.000 -0.279 0.000 0.845 257 D CB 1.178 41.816 40.800 -0.271 0.000 1.160 257 D HN 0.301 nan 8.370 nan 0.000 0.534 258 F N 1.202 121.106 119.950 -0.076 0.000 2.671 258 F HA 0.123 4.651 4.527 0.002 0.000 0.384 258 F C 0.408 176.177 175.800 -0.052 0.000 1.351 258 F CA -0.597 57.364 58.000 -0.065 0.000 1.151 258 F CB 0.581 39.538 39.000 -0.073 0.000 1.147 258 F HN 0.097 nan 8.300 nan 0.000 0.513 259 S N 0.145 115.873 115.700 0.046 0.000 2.480 259 S HA 0.758 5.229 4.470 0.002 0.000 0.286 259 S C -0.324 174.281 174.600 0.009 0.000 1.180 259 S CA -0.418 57.799 58.200 0.029 0.000 1.075 259 S CB 1.916 65.122 63.200 0.009 0.000 0.996 259 S HN 0.249 nan 8.310 nan 0.000 0.487 260 E N 0.000 120.209 120.200 0.014 0.000 2.725 260 E HA 0.000 4.351 4.350 0.002 0.000 0.291 260 E CA 0.000 56.404 56.400 0.006 0.000 0.976 260 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440