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 3bfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GANKTVVVTT ILESPYVMMK KNHEMLEGNE RYEGYCVDLA AEIAKHCGFK DATA SEQUENCE YKLTIVGDGK YGARDADTKI WNGMVGELVY GKADIAIAPL TITLVREEVI DATA SEQUENCE DFSKPFMSLG ISIMIKKGTP IESAEDLSKQ TEIAYGTLDS GSTKEFFRRS DATA SEQUENCE KIAVFDKMWT YMRSAEPSVF VRTTAEGVAR VRKSKGKYAY LLESTMNEYI DATA SEQUENCE EQRKPcDTMK VGGNLDSKGY GIATPKGSSL GNAVNLAVLK LNEQGLLDKL DATA SEQUENCE KNKWWYDKGE cG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 A N -0.263 122.561 122.820 0.007 0.000 2.346 2 A HA 0.572 4.893 4.320 0.001 0.000 0.252 2 A C 0.679 178.271 177.584 0.014 0.000 1.089 2 A CA -0.371 51.673 52.037 0.011 0.000 0.797 2 A CB -0.059 18.948 19.000 0.011 0.000 1.047 2 A HN 0.643 nan 8.150 nan 0.000 0.494 3 N N 0.356 119.070 118.700 0.023 0.000 2.395 3 N HA 0.210 4.951 4.740 0.001 0.000 0.246 3 N C -0.299 175.226 175.510 0.026 0.000 1.246 3 N CA 0.547 53.616 53.050 0.032 0.000 0.879 3 N CB 0.550 39.070 38.487 0.054 0.000 1.098 3 N HN 0.542 nan 8.380 nan 0.000 0.444 4 K N -0.329 120.084 120.400 0.022 0.000 2.482 4 K HA 0.331 4.651 4.320 0.001 0.000 0.257 4 K C -1.049 175.563 176.600 0.021 0.000 0.969 4 K CA -0.553 55.742 56.287 0.013 0.000 0.842 4 K CB 1.241 33.739 32.500 -0.004 0.000 1.359 4 K HN 0.305 nan 8.250 nan 0.000 0.441 5 T N 1.601 116.170 114.554 0.024 0.000 2.829 5 T HA 0.116 4.466 4.350 0.001 0.000 0.293 5 T C -0.275 174.435 174.700 0.015 0.000 0.970 5 T CA -0.261 61.864 62.100 0.041 0.000 1.168 5 T CB 0.074 68.958 68.868 0.028 0.000 0.911 5 T HN 0.228 nan 8.240 nan 0.000 0.535 6 V N 5.334 125.259 119.914 0.018 0.000 2.508 6 V HA 0.109 4.229 4.120 0.001 0.000 0.281 6 V C 0.521 176.614 176.094 -0.002 0.000 1.041 6 V CA -0.531 61.709 62.300 -0.099 0.000 1.016 6 V CB 1.083 32.649 31.823 -0.429 0.000 0.984 6 V HN 0.653 nan 8.190 nan 0.000 0.478 7 V N 6.730 126.623 119.914 -0.035 0.000 2.389 7 V HA 0.197 4.317 4.120 0.001 0.000 0.264 7 V C 0.162 176.247 176.094 -0.015 0.000 1.049 7 V CA -0.246 62.053 62.300 -0.001 0.000 0.932 7 V CB 1.298 33.113 31.823 -0.014 0.000 1.011 7 V HN 0.617 nan 8.190 nan 0.000 0.475 8 V N 4.506 124.439 119.914 0.032 0.000 2.383 8 V HA 0.320 4.441 4.120 0.001 0.000 0.275 8 V C 0.509 176.588 176.094 -0.025 0.000 1.036 8 V CA -0.183 62.117 62.300 -0.001 0.000 0.889 8 V CB 1.680 33.525 31.823 0.036 0.000 0.985 8 V HN 0.889 nan 8.190 nan 0.000 0.459 9 T N 3.983 118.506 114.554 -0.051 0.000 2.799 9 T HA 0.584 4.934 4.350 0.001 0.000 0.286 9 T C -0.194 174.455 174.700 -0.084 0.000 0.973 9 T CA 0.072 62.133 62.100 -0.064 0.000 1.035 9 T CB 1.169 70.004 68.868 -0.056 0.000 0.932 9 T HN 0.936 nan 8.240 nan 0.000 0.469 10 T N 3.674 118.156 114.554 -0.120 0.000 2.681 10 T HA 0.703 5.054 4.350 0.001 0.000 0.296 10 T C -1.644 172.943 174.700 -0.188 0.000 1.157 10 T CA -0.707 61.306 62.100 -0.145 0.000 1.025 10 T CB 1.203 69.975 68.868 -0.160 0.000 1.441 10 T HN 0.669 nan 8.240 nan 0.000 0.504 11 I N 1.423 121.866 120.570 -0.212 0.000 2.769 11 I HA 0.524 4.694 4.170 0.001 0.000 0.298 11 I C -1.118 174.882 176.117 -0.195 0.000 1.128 11 I CA -1.321 59.831 61.300 -0.247 0.000 1.031 11 I CB 1.774 39.527 38.000 -0.412 0.000 1.235 11 I HN 0.590 nan 8.210 nan 0.000 0.423 12 L N 6.061 127.186 121.223 -0.163 0.000 2.454 12 L HA 0.251 4.592 4.340 0.001 0.000 0.284 12 L C -0.635 176.198 176.870 -0.062 0.000 1.139 12 L CA 0.384 55.160 54.840 -0.107 0.000 0.911 12 L CB -0.176 41.839 42.059 -0.074 0.000 1.262 12 L HN 0.483 nan 8.230 nan 0.000 0.453 13 E N 2.068 122.251 120.200 -0.027 0.000 2.281 13 E HA 0.272 4.622 4.350 0.001 0.000 0.266 13 E C -0.998 175.627 176.600 0.042 0.000 0.893 13 E CA -0.380 56.056 56.400 0.060 0.000 0.798 13 E CB 1.441 31.220 29.700 0.132 0.000 1.245 13 E HN 0.327 nan 8.360 nan 0.000 0.410 14 S N 5.699 121.353 115.700 -0.077 0.000 2.564 14 S HA 0.239 4.710 4.470 0.001 0.000 0.278 14 S C -1.873 172.231 174.600 -0.827 0.000 1.333 14 S CA -0.742 57.229 58.200 -0.381 0.000 1.048 14 S CB 0.890 63.947 63.200 -0.238 0.000 0.900 14 S HN 0.523 nan 8.310 nan 0.000 0.505 15 P HA 0.212 nan 4.420 nan 0.000 0.266 15 P C -0.126 176.637 177.300 -0.896 0.000 1.561 15 P CA -0.110 62.297 63.100 -1.156 0.000 1.089 15 P CB -0.019 30.841 31.700 -1.399 0.000 1.534 16 Y N 0.157 120.193 120.300 -0.441 0.000 2.153 16 Y HA -0.010 4.541 4.550 0.001 0.000 0.289 16 Y C 1.427 177.150 175.900 -0.295 0.000 1.127 16 Y CA 1.074 59.028 58.100 -0.244 0.000 1.131 16 Y CB -0.352 38.038 38.460 -0.116 0.000 0.995 16 Y HN -0.243 nan 8.280 nan 0.000 0.505 17 V N 1.390 121.241 119.914 -0.105 0.000 2.567 17 V HA 0.360 4.481 4.120 0.001 0.000 0.298 17 V C -0.629 175.386 176.094 -0.132 0.000 1.047 17 V CA -0.874 61.334 62.300 -0.152 0.000 0.880 17 V CB 1.534 33.259 31.823 -0.163 0.000 1.009 17 V HN 0.108 nan 8.190 nan 0.000 0.429 18 M N 4.535 124.069 119.600 -0.111 0.000 2.593 18 M HA 0.660 5.140 4.480 0.001 0.000 0.290 18 M C -0.906 175.409 176.300 0.025 0.000 1.244 18 M CA -0.816 54.450 55.300 -0.057 0.000 0.857 18 M CB 2.459 35.003 32.600 -0.093 0.000 1.738 18 M HN 0.322 nan 8.290 nan 0.000 0.461 19 M N 1.908 121.488 119.600 -0.033 0.000 2.188 19 M HA 0.299 4.780 4.480 0.001 0.000 0.354 19 M C -0.192 176.078 176.300 -0.049 0.000 1.342 19 M CA 0.155 55.359 55.300 -0.159 0.000 1.117 19 M CB -0.078 32.171 32.600 -0.585 0.000 1.670 19 M HN 0.551 nan 8.290 nan 0.000 0.466 20 K N 2.023 122.438 120.400 0.024 0.000 2.336 20 K HA -0.033 4.288 4.320 0.001 0.000 0.262 20 K C 1.244 177.951 176.600 0.177 0.000 0.992 20 K CA -0.032 56.315 56.287 0.100 0.000 0.927 20 K CB 0.803 33.357 32.500 0.090 0.000 0.956 20 K HN 0.560 nan 8.250 nan 0.000 0.495 21 K N 1.138 121.621 120.400 0.138 0.000 2.152 21 K HA -0.184 4.136 4.320 0.001 0.000 0.206 21 K C 0.735 177.405 176.600 0.115 0.000 1.048 21 K CA 1.752 58.120 56.287 0.134 0.000 0.933 21 K CB -0.160 32.391 32.500 0.084 0.000 0.721 21 K HN 0.555 nan 8.250 nan 0.000 0.447 22 N N 1.475 120.220 118.700 0.075 0.000 2.380 22 N HA -0.050 4.691 4.740 0.001 0.000 0.255 22 N C 1.126 176.608 175.510 -0.047 0.000 1.158 22 N CA -0.224 52.820 53.050 -0.010 0.000 0.878 22 N CB -0.436 38.047 38.487 -0.006 0.000 1.138 22 N HN 0.459 nan 8.380 nan 0.000 0.509 23 H N 1.635 120.680 119.070 -0.043 0.000 2.422 23 H HA -0.115 4.441 4.556 0.001 0.000 0.298 23 H C 1.082 176.364 175.328 -0.077 0.000 1.098 23 H CA 1.458 57.454 56.048 -0.086 0.000 1.315 23 H CB -0.154 29.537 29.762 -0.118 0.000 1.382 23 H HN 0.388 nan 8.280 nan 0.000 0.523 24 E N 0.922 120.709 120.200 -0.688 0.000 2.267 24 E HA -0.163 4.188 4.350 0.001 0.000 0.197 24 E C 1.533 178.019 176.600 -0.191 0.000 0.998 24 E CA 0.793 56.935 56.400 -0.430 0.000 0.830 24 E CB -0.334 29.125 29.700 -0.403 0.000 0.751 24 E HN 0.442 nan 8.360 nan 0.000 0.491 25 M N 0.403 119.914 119.600 -0.147 0.000 2.371 25 M HA 0.333 4.814 4.480 0.001 0.000 0.246 25 M C 0.550 176.813 176.300 -0.062 0.000 1.103 25 M CA 0.089 55.339 55.300 -0.085 0.000 1.010 25 M CB 0.110 32.671 32.600 -0.066 0.000 1.457 25 M HN 0.003 nan 8.290 nan 0.000 0.486 26 L N 0.099 121.283 121.223 -0.065 0.000 2.271 26 L HA 0.557 4.897 4.340 0.001 0.000 0.265 26 L C 0.036 176.870 176.870 -0.061 0.000 1.013 26 L CA -0.762 54.046 54.840 -0.053 0.000 0.820 26 L CB 1.855 43.885 42.059 -0.048 0.000 1.352 26 L HN 0.107 nan 8.230 nan 0.000 0.443 27 E N -0.941 119.224 120.200 -0.059 0.000 2.449 27 E HA 0.665 5.016 4.350 0.001 0.000 0.278 27 E C -0.233 176.335 176.600 -0.054 0.000 0.992 27 E CA -0.544 55.822 56.400 -0.057 0.000 0.807 27 E CB 1.845 31.525 29.700 -0.033 0.000 1.350 27 E HN 0.764 nan 8.360 nan 0.000 0.462 28 G N 1.545 110.325 108.800 -0.032 0.000 2.569 28 G HA2 -0.337 3.624 3.960 0.001 0.000 0.259 28 G HA3 -0.337 3.624 3.960 0.001 0.000 0.259 28 G C 0.275 175.188 174.900 0.021 0.000 1.263 28 G CA 0.311 45.412 45.100 0.000 0.000 0.928 28 G HN 0.606 nan 8.290 nan 0.000 0.572 29 N N 1.275 120.007 118.700 0.054 0.000 2.381 29 N HA -0.034 4.707 4.740 0.001 0.000 0.182 29 N C 1.794 177.362 175.510 0.096 0.000 1.025 29 N CA 1.506 54.646 53.050 0.149 0.000 0.888 29 N CB -0.205 38.331 38.487 0.081 0.000 0.965 29 N HN 0.594 nan 8.380 nan 0.000 0.438 30 E N 0.711 120.913 120.200 0.003 0.000 2.515 30 E HA -0.059 4.292 4.350 0.001 0.000 0.201 30 E C 1.486 178.041 176.600 -0.075 0.000 1.071 30 E CA 0.241 56.635 56.400 -0.010 0.000 0.880 30 E CB -0.125 29.566 29.700 -0.014 0.000 0.828 30 E HN 0.441 nan 8.360 nan 0.000 0.540 31 R N -0.380 119.974 120.500 -0.243 0.000 2.193 31 R HA 0.006 4.347 4.340 0.001 0.000 0.213 31 R C 0.194 176.239 176.300 -0.425 0.000 1.055 31 R CA 0.555 56.417 56.100 -0.396 0.000 0.995 31 R CB 0.104 29.985 30.300 -0.699 0.000 0.893 31 R HN 0.126 nan 8.270 nan 0.000 0.459 32 Y N 0.634 120.947 120.300 0.021 0.000 2.496 32 Y HA 0.317 4.868 4.550 0.001 0.000 0.331 32 Y C 0.256 176.150 175.900 -0.010 0.000 1.140 32 Y CA -1.402 56.689 58.100 -0.015 0.000 1.166 32 Y CB 1.083 39.527 38.460 -0.027 0.000 1.249 32 Y HN 0.003 nan 8.280 nan 0.000 0.479 33 E N 0.038 120.299 120.200 0.101 0.000 2.430 33 E HA 0.795 5.146 4.350 0.001 0.000 0.279 33 E C -0.759 175.628 176.600 -0.356 0.000 1.003 33 E CA -1.104 55.292 56.400 -0.007 0.000 0.801 33 E CB 2.481 32.258 29.700 0.129 0.000 1.313 33 E HN 0.933 nan 8.360 nan 0.000 0.459 34 G N 0.108 108.398 108.800 -0.850 0.000 2.361 34 G HA2 -0.145 3.816 3.960 0.001 0.000 0.331 34 G HA3 -0.145 3.816 3.960 0.001 0.000 0.331 34 G C -0.507 173.611 174.900 -1.303 0.000 1.324 34 G CA -0.312 43.781 45.100 -1.679 0.000 0.984 34 G HN 0.673 nan 8.290 nan 0.000 0.586 35 Y N -0.149 119.300 120.300 -1.419 0.000 2.081 35 Y HA -0.199 4.352 4.550 0.001 0.000 0.280 35 Y C 3.036 178.848 175.900 -0.147 0.000 1.163 35 Y CA 3.255 61.083 58.100 -0.453 0.000 1.135 35 Y CB -0.323 38.122 38.460 -0.024 0.000 0.970 35 Y HN 0.564 nan 8.280 nan 0.000 0.498 36 C N -0.996 118.378 119.300 0.123 0.000 2.448 36 C HA -0.067 4.394 4.460 0.001 0.000 0.280 36 C C 2.707 177.636 174.990 -0.101 0.000 1.398 36 C CA 0.760 59.798 59.018 0.034 0.000 1.774 36 C CB -1.073 26.726 27.740 0.099 0.000 1.888 36 C HN 0.525 nan 8.230 nan 0.000 0.519 37 V N 1.057 120.902 119.914 -0.115 0.000 2.358 37 V HA -0.166 3.954 4.120 0.001 0.000 0.246 37 V C 2.083 178.162 176.094 -0.025 0.000 1.047 37 V CA 2.075 64.348 62.300 -0.045 0.000 1.035 37 V CB -0.570 31.242 31.823 -0.017 0.000 0.658 37 V HN 0.462 nan 8.190 nan 0.000 0.452 38 D N -0.145 120.226 120.400 -0.048 0.000 2.117 38 D HA -0.107 4.533 4.640 0.001 0.000 0.198 38 D C 1.944 178.177 176.300 -0.112 0.000 0.982 38 D CA 0.927 54.923 54.000 -0.006 0.000 0.828 38 D CB -0.212 40.646 40.800 0.097 0.000 0.967 38 D HN 0.317 nan 8.370 nan 0.000 0.464 39 L N 1.097 122.177 121.223 -0.239 0.000 2.046 39 L HA -0.041 4.300 4.340 0.001 0.000 0.208 39 L C 2.119 178.851 176.870 -0.230 0.000 1.077 39 L CA 1.640 56.309 54.840 -0.286 0.000 0.747 39 L CB -0.891 40.914 42.059 -0.424 0.000 0.896 39 L HN -0.036 nan 8.230 nan 0.000 0.432 40 A N -0.386 122.294 122.820 -0.232 0.000 1.908 40 A HA -0.184 4.137 4.320 0.001 0.000 0.218 40 A C 2.471 179.817 177.584 -0.397 0.000 1.181 40 A CA 2.113 53.949 52.037 -0.336 0.000 0.627 40 A CB -1.239 17.547 19.000 -0.357 0.000 0.818 40 A HN 0.588 nan 8.150 nan 0.000 0.445 41 A N -0.607 122.110 122.820 -0.171 0.000 1.877 41 A HA -0.169 4.152 4.320 0.001 0.000 0.216 41 A C 1.986 179.528 177.584 -0.071 0.000 1.186 41 A CA 1.738 53.765 52.037 -0.017 0.000 0.620 41 A CB -0.450 18.600 19.000 0.084 0.000 0.822 41 A HN 0.485 nan 8.150 nan 0.000 0.443 42 E N -0.113 120.046 120.200 -0.067 0.000 2.077 42 E HA -0.143 4.208 4.350 0.001 0.000 0.193 42 E C 2.015 178.621 176.600 0.011 0.000 0.989 42 E CA 1.149 57.552 56.400 0.004 0.000 0.800 42 E CB -0.395 29.306 29.700 0.002 0.000 0.746 42 E HN 0.737 nan 8.360 nan 0.000 0.452 43 I N 1.177 121.680 120.570 -0.112 0.000 2.179 43 I HA -0.263 3.908 4.170 0.001 0.000 0.242 43 I C 2.552 178.476 176.117 -0.323 0.000 1.088 43 I CA 1.203 62.426 61.300 -0.127 0.000 1.357 43 I CB -0.385 37.551 38.000 -0.106 0.000 1.051 43 I HN -0.007 nan 8.210 nan 0.000 0.409 44 A N 0.622 123.085 122.820 -0.595 0.000 1.902 44 A HA -0.271 4.049 4.320 0.001 0.000 0.217 44 A C 2.400 179.620 177.584 -0.607 0.000 1.181 44 A CA 1.988 53.326 52.037 -1.165 0.000 0.623 44 A CB -0.569 18.009 19.000 -0.703 0.000 0.818 44 A HN 0.375 nan 8.150 nan 0.000 0.443 45 K N -1.197 119.027 120.400 -0.293 0.000 2.002 45 K HA -0.214 4.106 4.320 0.001 0.000 0.209 45 K C 1.987 178.437 176.600 -0.250 0.000 1.048 45 K CA 1.633 57.787 56.287 -0.222 0.000 0.930 45 K CB -0.353 32.036 32.500 -0.185 0.000 0.714 45 K HN 0.663 nan 8.250 nan 0.000 0.438 46 H N -0.739 118.236 119.070 -0.157 0.000 2.423 46 H HA -0.058 4.499 4.556 0.001 0.000 0.297 46 H C 2.035 177.311 175.328 -0.087 0.000 1.075 46 H CA 1.372 57.361 56.048 -0.098 0.000 1.342 46 H CB 0.099 29.818 29.762 -0.072 0.000 1.395 46 H HN 0.341 nan 8.280 nan 0.000 0.530 47 C N -0.252 119.022 119.300 -0.043 0.000 2.673 47 C HA 0.251 4.712 4.460 0.001 0.000 0.264 47 C C 1.511 176.515 174.990 0.023 0.000 1.304 47 C CA 0.563 59.595 59.018 0.024 0.000 1.727 47 C CB -0.467 27.366 27.740 0.155 0.000 1.932 47 C HN 0.783 nan 8.230 nan 0.000 0.563 48 G N 1.821 110.552 108.800 -0.115 0.000 2.326 48 G HA2 -0.199 3.762 3.960 0.001 0.000 0.286 48 G HA3 -0.199 3.762 3.960 0.001 0.000 0.286 48 G C -0.419 174.530 174.900 0.083 0.000 1.096 48 G CA 0.466 45.543 45.100 -0.037 0.000 1.003 48 G HN 0.807 nan 8.290 nan 0.000 0.503 49 F N -2.051 117.936 119.950 0.062 0.000 2.645 49 F HA 0.875 5.403 4.527 0.001 0.000 0.310 49 F C -0.414 175.473 175.800 0.145 0.000 1.102 49 F CA -2.391 55.657 58.000 0.080 0.000 0.952 49 F CB 1.146 40.187 39.000 0.070 0.000 1.326 49 F HN 0.056 nan 8.300 nan 0.000 0.456 50 K N 1.351 122.028 120.400 0.463 0.000 2.118 50 K HA 0.619 4.939 4.320 0.001 0.000 0.254 50 K C -1.675 175.198 176.600 0.454 0.000 0.961 50 K CA -0.867 55.613 56.287 0.322 0.000 0.876 50 K CB 2.178 34.738 32.500 0.100 0.000 1.077 50 K HN 0.845 nan 8.250 nan 0.000 0.440 51 Y N -1.636 118.794 120.300 0.217 0.000 2.625 51 Y HA 0.518 5.069 4.550 0.001 0.000 0.338 51 Y C -1.253 174.706 175.900 0.099 0.000 1.123 51 Y CA -1.361 56.842 58.100 0.171 0.000 1.046 51 Y CB 1.428 40.050 38.460 0.269 0.000 1.299 51 Y HN 0.333 nan 8.280 nan 0.000 0.464 52 K N 2.792 123.286 120.400 0.157 0.000 2.413 52 K HA 0.542 4.863 4.320 0.001 0.000 0.257 52 K C -1.838 174.868 176.600 0.176 0.000 0.946 52 K CA -0.586 55.754 56.287 0.088 0.000 0.823 52 K CB 1.224 33.755 32.500 0.051 0.000 1.109 52 K HN 0.901 nan 8.250 nan 0.000 0.427 53 L N 3.670 125.008 121.223 0.192 0.000 2.331 53 L HA 0.339 4.680 4.340 0.001 0.000 0.278 53 L C 0.118 177.019 176.870 0.050 0.000 1.106 53 L CA -0.368 54.549 54.840 0.129 0.000 0.824 53 L CB 1.355 43.487 42.059 0.121 0.000 1.142 53 L HN 0.769 nan 8.230 nan 0.000 0.443 54 T N 0.555 115.093 114.554 -0.027 0.000 2.928 54 T HA 0.507 4.858 4.350 0.001 0.000 0.296 54 T C -0.408 174.227 174.700 -0.109 0.000 1.000 54 T CA -0.809 61.270 62.100 -0.035 0.000 0.989 54 T CB 1.457 70.325 68.868 -0.000 0.000 1.005 54 T HN 0.137 nan 8.240 nan 0.000 0.442 55 I N 3.586 124.079 120.570 -0.128 0.000 2.452 55 I HA 0.137 4.307 4.170 0.001 0.000 0.287 55 I C 1.216 177.281 176.117 -0.087 0.000 1.079 55 I CA -0.842 60.368 61.300 -0.150 0.000 1.387 55 I CB 0.920 38.836 38.000 -0.140 0.000 1.404 55 I HN 0.689 nan 8.210 nan 0.000 0.522 56 V N 8.094 127.949 119.914 -0.100 0.000 2.625 56 V HA -0.037 4.083 4.120 0.001 0.000 0.305 56 V C 1.670 177.735 176.094 -0.049 0.000 1.055 56 V CA 1.015 63.274 62.300 -0.070 0.000 1.209 56 V CB 0.861 32.630 31.823 -0.091 0.000 0.877 56 V HN 1.041 nan 8.190 nan 0.000 0.489 57 G N 5.093 113.879 108.800 -0.022 0.000 2.469 57 G HA2 -0.265 3.696 3.960 0.001 0.000 0.219 57 G HA3 -0.265 3.696 3.960 0.001 0.000 0.219 57 G C 0.877 175.771 174.900 -0.010 0.000 1.150 57 G CA 0.979 46.073 45.100 -0.011 0.000 0.763 57 G HN 1.037 nan 8.290 nan 0.000 0.561 58 D N -0.847 119.548 120.400 -0.008 0.000 2.339 58 D HA 0.233 4.874 4.640 0.001 0.000 0.217 58 D C 1.711 178.002 176.300 -0.016 0.000 1.050 58 D CA 0.560 54.558 54.000 -0.003 0.000 0.856 58 D CB -0.631 40.177 40.800 0.014 0.000 0.922 58 D HN 0.525 nan 8.370 nan 0.000 0.518 59 G N 0.229 109.002 108.800 -0.045 0.000 2.168 59 G HA2 -0.336 3.624 3.960 0.001 0.000 0.257 59 G HA3 -0.336 3.624 3.960 0.001 0.000 0.257 59 G C 0.045 174.882 174.900 -0.106 0.000 0.997 59 G CA 0.513 45.566 45.100 -0.079 0.000 0.708 59 G HN 0.499 nan 8.290 nan 0.000 0.520 60 K N -1.540 118.812 120.400 -0.079 0.000 2.166 60 K HA 0.600 4.920 4.320 0.001 0.000 0.245 60 K C 0.628 177.171 176.600 -0.094 0.000 0.967 60 K CA -1.069 55.193 56.287 -0.042 0.000 0.863 60 K CB 1.126 33.659 32.500 0.055 0.000 1.107 60 K HN 0.003 nan 8.250 nan 0.000 0.436 61 Y N 0.585 120.921 120.300 0.059 0.000 2.220 61 Y HA 0.043 4.594 4.550 0.001 0.000 0.291 61 Y C 1.121 177.081 175.900 0.100 0.000 1.129 61 Y CA 1.209 59.345 58.100 0.060 0.000 1.161 61 Y CB 0.484 38.980 38.460 0.061 0.000 0.997 61 Y HN 0.821 nan 8.280 nan 0.000 0.522 62 G N -0.766 108.209 108.800 0.292 0.000 2.380 62 G HA2 0.482 4.443 3.960 0.001 0.000 0.250 62 G HA3 0.482 4.443 3.960 0.001 0.000 0.250 62 G C -1.693 173.424 174.900 0.361 0.000 1.578 62 G CA -0.527 44.759 45.100 0.310 0.000 0.974 62 G HN 0.457 nan 8.290 nan 0.000 0.680 63 A N 2.138 125.149 122.820 0.318 0.000 2.594 63 A HA 0.909 5.230 4.320 0.001 0.000 0.295 63 A C -0.274 177.170 177.584 -0.232 0.000 1.071 63 A CA -0.743 51.356 52.037 0.104 0.000 0.685 63 A CB 1.648 20.668 19.000 0.034 0.000 1.285 63 A HN 1.272 nan 8.150 nan 0.000 0.405 64 R N 1.209 121.224 120.500 -0.809 0.000 2.216 64 R HA 0.300 4.641 4.340 0.001 0.000 0.332 64 R C -0.871 175.151 176.300 -0.463 0.000 1.056 64 R CA -0.231 55.225 56.100 -1.073 0.000 0.901 64 R CB 0.260 29.657 30.300 -1.505 0.000 1.039 64 R HN 0.781 nan 8.270 nan 0.000 0.456 65 D N 3.343 123.569 120.400 -0.291 0.000 2.434 65 D HA 0.011 4.652 4.640 0.001 0.000 0.252 65 D C 1.030 177.240 176.300 -0.150 0.000 1.185 65 D CA 0.471 54.377 54.000 -0.156 0.000 0.886 65 D CB 1.150 41.896 40.800 -0.089 0.000 1.148 65 D HN 0.643 nan 8.370 nan 0.000 0.483 66 A N 3.743 126.494 122.820 -0.115 0.000 2.024 66 A HA -0.204 4.116 4.320 0.001 0.000 0.220 66 A C 1.784 179.330 177.584 -0.063 0.000 1.164 66 A CA 1.475 53.459 52.037 -0.089 0.000 0.643 66 A CB -0.250 18.714 19.000 -0.060 0.000 0.806 66 A HN 0.739 nan 8.150 nan 0.000 0.451 67 D N -0.506 119.863 120.400 -0.053 0.000 2.178 67 D HA -0.115 4.526 4.640 0.001 0.000 0.217 67 D C 2.227 178.505 176.300 -0.036 0.000 0.992 67 D CA 2.585 56.563 54.000 -0.036 0.000 0.895 67 D CB -0.525 40.258 40.800 -0.028 0.000 1.031 67 D HN 0.384 nan 8.370 nan 0.000 0.453 68 T N -1.967 112.564 114.554 -0.038 0.000 3.035 68 T HA -0.008 4.343 4.350 0.001 0.000 0.268 68 T C 0.930 175.612 174.700 -0.030 0.000 1.109 68 T CA 0.961 63.043 62.100 -0.030 0.000 1.119 68 T CB -0.009 68.842 68.868 -0.029 0.000 0.900 68 T HN 0.179 nan 8.240 nan 0.000 0.503 69 K N 0.006 120.369 120.400 -0.062 0.000 3.500 69 K HA -0.122 4.199 4.320 0.001 0.000 0.313 69 K C -0.051 176.515 176.600 -0.056 0.000 1.338 69 K CA 0.580 56.818 56.287 -0.082 0.000 0.963 69 K CB -2.647 29.838 32.500 -0.025 0.000 1.267 69 K HN 0.567 nan 8.250 nan 0.000 0.448 70 I N 0.675 121.234 120.570 -0.018 0.000 2.428 70 I HA 0.158 4.329 4.170 0.001 0.000 0.289 70 I C 0.639 176.825 176.117 0.115 0.000 1.019 70 I CA -0.645 60.727 61.300 0.120 0.000 1.351 70 I CB 0.414 38.438 38.000 0.041 0.000 1.412 70 I HN -0.054 nan 8.210 nan 0.000 0.513 71 W N 6.153 127.632 121.300 0.299 0.000 2.287 71 W HA 0.169 4.831 4.660 0.002 0.000 0.313 71 W C 0.500 177.148 176.519 0.215 0.000 1.267 71 W CA -0.107 57.356 57.345 0.197 0.000 1.201 71 W CB 0.393 29.906 29.460 0.089 0.000 1.196 71 W HN 0.522 nan 8.180 nan 0.000 0.536 72 N N 1.824 120.720 118.700 0.327 0.000 2.671 72 N HA 0.780 5.520 4.740 0.001 0.000 0.303 72 N C 0.617 176.256 175.510 0.214 0.000 1.277 72 N CA 0.050 53.231 53.050 0.220 0.000 0.933 72 N CB 0.029 38.587 38.487 0.119 0.000 1.190 72 N HN 0.681 nan 8.380 nan 0.000 0.600 73 G N -0.775 108.103 108.800 0.131 0.000 2.641 73 G HA2 -0.314 3.646 3.960 0.001 0.000 0.254 73 G HA3 -0.314 3.646 3.960 0.001 0.000 0.254 73 G C 0.666 175.611 174.900 0.074 0.000 1.315 73 G CA 0.524 45.676 45.100 0.086 0.000 0.907 73 G HN 0.674 nan 8.290 nan 0.000 0.572 74 M N -0.626 118.995 119.600 0.034 0.000 2.159 74 M HA -0.111 4.370 4.480 0.001 0.000 0.263 74 M C 2.797 179.099 176.300 0.004 0.000 1.063 74 M CA 2.045 57.348 55.300 0.005 0.000 1.110 74 M CB -0.565 32.027 32.600 -0.013 0.000 1.374 74 M HN 0.381 nan 8.290 nan 0.000 0.411 75 V N 0.285 120.225 119.914 0.042 0.000 2.332 75 V HA -0.210 3.910 4.120 0.001 0.000 0.248 75 V C 2.586 178.632 176.094 -0.081 0.000 1.055 75 V CA 2.201 64.467 62.300 -0.058 0.000 1.038 75 V CB -1.676 30.146 31.823 -0.001 0.000 0.651 75 V HN 0.633 nan 8.190 nan 0.000 0.450 76 G N -0.431 108.437 108.800 0.113 0.000 2.418 76 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 76 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 76 G C 1.447 176.439 174.900 0.154 0.000 1.158 76 G CA 0.621 45.850 45.100 0.215 0.000 0.771 76 G HN 0.479 nan 8.290 nan 0.000 0.545 77 E N 0.417 120.672 120.200 0.091 0.000 2.118 77 E HA -0.078 4.273 4.350 0.001 0.000 0.195 77 E C 2.630 179.221 176.600 -0.016 0.000 0.992 77 E CA 0.576 57.009 56.400 0.056 0.000 0.804 77 E CB -0.257 29.451 29.700 0.014 0.000 0.741 77 E HN 0.471 nan 8.360 nan 0.000 0.458 78 L N -0.038 121.126 121.223 -0.098 0.000 2.049 78 L HA -0.100 4.241 4.340 0.001 0.000 0.203 78 L C 2.549 179.283 176.870 -0.227 0.000 1.074 78 L CA 0.526 55.267 54.840 -0.164 0.000 0.749 78 L CB -0.527 41.399 42.059 -0.222 0.000 0.907 78 L HN -0.049 nan 8.230 nan 0.000 0.439 79 V N -0.828 118.870 119.914 -0.361 0.000 2.380 79 V HA -0.304 3.816 4.120 0.001 0.000 0.251 79 V C 1.617 177.374 176.094 -0.562 0.000 1.063 79 V CA 1.813 63.773 62.300 -0.567 0.000 1.055 79 V CB -0.695 30.600 31.823 -0.881 0.000 0.657 79 V HN 0.391 nan 8.190 nan 0.000 0.455 80 Y N -0.038 120.237 120.300 -0.041 0.000 2.524 80 Y HA 0.497 5.047 4.550 0.001 0.000 0.266 80 Y C 1.756 177.640 175.900 -0.027 0.000 1.180 80 Y CA -0.033 58.057 58.100 -0.017 0.000 1.244 80 Y CB -0.106 38.360 38.460 0.010 0.000 1.125 80 Y HN 0.273 nan 8.280 nan 0.000 0.524 81 G N 0.388 109.203 108.800 0.024 0.000 2.160 81 G HA2 -0.322 3.639 3.960 0.001 0.000 0.251 81 G HA3 -0.322 3.639 3.960 0.001 0.000 0.251 81 G C 1.351 176.261 174.900 0.017 0.000 1.008 81 G CA 0.516 45.619 45.100 0.005 0.000 0.724 81 G HN 0.337 nan 8.290 nan 0.000 0.514 82 K N -0.446 119.976 120.400 0.036 0.000 2.305 82 K HA 0.426 4.747 4.320 0.001 0.000 0.199 82 K C 1.207 177.806 176.600 -0.002 0.000 1.047 82 K CA 1.227 57.530 56.287 0.027 0.000 0.976 82 K CB 0.372 32.902 32.500 0.049 0.000 0.765 82 K HN 0.940 nan 8.250 nan 0.000 0.474 83 A N 0.632 123.438 122.820 -0.023 0.000 2.556 83 A HA 0.374 4.694 4.320 0.001 0.000 0.294 83 A C -0.530 177.011 177.584 -0.072 0.000 1.091 83 A CA -0.687 51.324 52.037 -0.043 0.000 0.704 83 A CB 1.254 20.227 19.000 -0.045 0.000 1.300 83 A HN -0.069 nan 8.150 nan 0.000 0.406 84 D N -0.115 120.230 120.400 -0.090 0.000 2.327 84 D HA 0.217 4.858 4.640 0.001 0.000 0.205 84 D C 0.124 176.336 176.300 -0.145 0.000 0.989 84 D CA 1.136 55.061 54.000 -0.124 0.000 0.873 84 D CB 0.796 41.504 40.800 -0.153 0.000 0.955 84 D HN 0.475 nan 8.370 nan 0.000 0.515 85 I N -0.464 120.028 120.570 -0.130 0.000 2.882 85 I HA 0.426 4.596 4.170 0.001 0.000 0.298 85 I C -2.087 173.973 176.117 -0.094 0.000 1.462 85 I CA -0.828 60.398 61.300 -0.125 0.000 1.000 85 I CB 2.124 40.040 38.000 -0.140 0.000 1.340 85 I HN -0.203 nan 8.210 nan 0.000 0.462 86 A N 7.473 130.244 122.820 -0.082 0.000 2.304 86 A HA 0.795 5.115 4.320 0.001 0.000 0.314 86 A C -1.138 176.437 177.584 -0.015 0.000 1.187 86 A CA -0.403 51.602 52.037 -0.052 0.000 0.810 86 A CB 0.746 19.716 19.000 -0.050 0.000 1.183 86 A HN 0.544 nan 8.150 nan 0.000 0.487 87 I N 2.609 123.159 120.570 -0.033 0.000 2.464 87 I HA 0.608 4.779 4.170 0.001 0.000 0.277 87 I C 0.242 176.339 176.117 -0.033 0.000 1.040 87 I CA 0.120 61.392 61.300 -0.046 0.000 1.153 87 I CB 1.189 39.121 38.000 -0.113 0.000 1.274 87 I HN 0.833 nan 8.210 nan 0.000 0.469 88 A N 7.600 130.449 122.820 0.048 0.000 2.511 88 A HA 0.671 4.992 4.320 0.001 0.000 0.293 88 A C -2.802 174.773 177.584 -0.014 0.000 1.098 88 A CA -0.806 51.231 52.037 -0.001 0.000 0.643 88 A CB 1.128 20.097 19.000 -0.053 0.000 1.302 88 A HN 0.331 nan 8.150 nan 0.000 0.446 89 P HA 0.298 nan 4.420 nan 0.000 0.226 89 P C -0.805 176.058 177.300 -0.729 0.000 1.783 89 P CA 0.140 62.478 63.100 -1.270 0.000 0.980 89 P CB -0.398 30.094 31.700 -2.013 0.000 1.967 90 L N 1.966 123.110 121.223 -0.131 0.000 2.260 90 L HA 0.305 4.645 4.340 0.001 0.000 0.289 90 L C 0.107 177.091 176.870 0.189 0.000 1.057 90 L CA 0.188 55.117 54.840 0.149 0.000 0.811 90 L CB 0.621 42.869 42.059 0.315 0.000 1.184 90 L HN -0.042 nan 8.230 nan 0.000 0.429 91 T N 6.474 121.093 114.554 0.108 0.000 2.870 91 T HA 0.308 4.659 4.350 0.001 0.000 0.300 91 T C 0.536 175.062 174.700 -0.290 0.000 0.989 91 T CA 0.047 62.130 62.100 -0.029 0.000 1.139 91 T CB -0.017 68.801 68.868 -0.084 0.000 0.920 91 T HN 0.406 nan 8.240 nan 0.000 0.537 92 I N 4.513 124.748 120.570 -0.559 0.000 2.436 92 I HA 0.210 4.381 4.170 0.001 0.000 0.289 92 I C 1.137 176.969 176.117 -0.476 0.000 1.083 92 I CA -0.050 60.661 61.300 -0.981 0.000 1.372 92 I CB 0.132 37.631 38.000 -0.834 0.000 1.408 92 I HN 0.711 nan 8.210 nan 0.000 0.516 93 T N 2.796 117.156 114.554 -0.324 0.000 2.901 93 T HA 0.338 4.688 4.350 0.001 0.000 0.293 93 T C 0.486 175.171 174.700 -0.024 0.000 1.084 93 T CA -0.895 61.138 62.100 -0.112 0.000 1.008 93 T CB 1.835 70.690 68.868 -0.021 0.000 1.170 93 T HN 0.355 nan 8.240 nan 0.000 0.509 94 L N 2.557 123.778 121.223 -0.004 0.000 1.989 94 L HA -0.026 4.315 4.340 0.001 0.000 0.211 94 L C 2.760 179.678 176.870 0.080 0.000 1.071 94 L CA 2.696 57.552 54.840 0.027 0.000 0.749 94 L CB -1.124 40.942 42.059 0.011 0.000 0.890 94 L HN 0.807 nan 8.230 nan 0.000 0.431 95 V N -2.034 117.947 119.914 0.111 0.000 2.469 95 V HA -0.276 3.845 4.120 0.001 0.000 0.251 95 V C 2.565 178.810 176.094 0.251 0.000 1.064 95 V CA 2.110 64.531 62.300 0.202 0.000 1.066 95 V CB -1.056 30.911 31.823 0.239 0.000 0.667 95 V HN 0.523 nan 8.190 nan 0.000 0.461 96 R N 0.296 120.923 120.500 0.211 0.000 2.075 96 R HA -0.026 4.314 4.340 0.001 0.000 0.226 96 R C 2.422 178.792 176.300 0.116 0.000 1.114 96 R CA 1.389 57.569 56.100 0.133 0.000 0.972 96 R CB -0.331 30.169 30.300 0.332 0.000 0.869 96 R HN 0.638 nan 8.270 nan 0.000 0.437 97 E N 1.259 121.595 120.200 0.227 0.000 2.333 97 E HA -0.176 4.175 4.350 0.001 0.000 0.198 97 E C 1.172 177.802 176.600 0.050 0.000 1.007 97 E CA 1.094 57.612 56.400 0.197 0.000 0.845 97 E CB 0.175 29.975 29.700 0.167 0.000 0.766 97 E HN 0.328 nan 8.360 nan 0.000 0.507 98 E N -0.782 119.436 120.200 0.030 0.000 2.285 98 E HA -0.092 4.259 4.350 0.001 0.000 0.194 98 E C 1.736 178.300 176.600 -0.061 0.000 0.997 98 E CA 1.114 57.519 56.400 0.007 0.000 0.845 98 E CB 0.470 30.203 29.700 0.056 0.000 0.782 98 E HN 0.370 nan 8.360 nan 0.000 0.491 99 V N -1.602 118.210 119.914 -0.169 0.000 3.612 99 V HA 0.281 4.402 4.120 0.001 0.000 0.268 99 V C 0.691 176.572 176.094 -0.356 0.000 1.365 99 V CA -0.290 61.824 62.300 -0.310 0.000 1.044 99 V CB -0.211 31.251 31.823 -0.601 0.000 0.820 99 V HN 0.110 nan 8.190 nan 0.000 0.444 100 I N -2.844 117.526 120.570 -0.333 0.000 3.191 100 I HA 0.726 4.897 4.170 0.001 0.000 0.313 100 I C -1.608 174.322 176.117 -0.313 0.000 1.193 100 I CA -0.842 60.238 61.300 -0.368 0.000 0.968 100 I CB 2.178 39.868 38.000 -0.517 0.000 1.262 100 I HN -0.188 nan 8.210 nan 0.000 0.456 101 D N 1.747 121.960 120.400 -0.312 0.000 2.229 101 D HA 0.581 5.222 4.640 0.001 0.000 0.249 101 D C -1.340 174.774 176.300 -0.309 0.000 1.027 101 D CA 0.273 54.158 54.000 -0.193 0.000 0.923 101 D CB 1.976 42.709 40.800 -0.110 0.000 1.174 101 D HN 0.295 nan 8.370 nan 0.000 0.443 102 F N 0.301 120.237 119.950 -0.024 0.000 2.551 102 F HA 0.227 4.755 4.527 0.001 0.000 0.316 102 F C 0.890 176.701 175.800 0.018 0.000 1.089 102 F CA -0.803 57.198 58.000 0.002 0.000 0.915 102 F CB 1.631 40.629 39.000 -0.004 0.000 1.186 102 F HN 0.140 nan 8.300 nan 0.000 0.456 103 S N 2.339 118.198 115.700 0.264 0.000 2.634 103 S HA 0.428 4.898 4.470 0.001 0.000 0.261 103 S C -0.093 174.607 174.600 0.167 0.000 1.271 103 S CA -1.035 57.272 58.200 0.178 0.000 0.985 103 S CB 0.662 63.971 63.200 0.180 0.000 0.968 103 S HN 0.399 nan 8.310 nan 0.000 0.568 104 K N 1.934 122.401 120.400 0.111 0.000 2.380 104 K HA 0.223 4.544 4.320 0.001 0.000 0.267 104 K C -2.280 174.370 176.600 0.083 0.000 0.990 104 K CA -1.618 54.710 56.287 0.068 0.000 0.946 104 K CB -0.420 32.110 32.500 0.049 0.000 0.937 104 K HN 0.551 nan 8.250 nan 0.000 0.491 105 P HA -0.060 nan 4.420 nan 0.000 0.265 105 P C 0.090 177.410 177.300 0.032 0.000 1.193 105 P CA 0.243 63.302 63.100 -0.069 0.000 0.765 105 P CB 0.114 31.713 31.700 -0.168 0.000 0.823 106 F N 0.937 120.946 119.950 0.098 0.000 2.695 106 F HA 0.533 5.061 4.527 0.001 0.000 0.303 106 F C 0.520 176.405 175.800 0.142 0.000 1.091 106 F CA -0.526 57.553 58.000 0.132 0.000 1.300 106 F CB 0.237 39.350 39.000 0.188 0.000 1.071 106 F HN 0.141 nan 8.300 nan 0.000 0.578 107 M N 0.250 119.740 119.600 -0.184 0.000 2.490 107 M HA 0.453 4.934 4.480 0.001 0.000 0.286 107 M C -1.604 174.492 176.300 -0.341 0.000 1.185 107 M CA -0.241 54.972 55.300 -0.146 0.000 0.912 107 M CB 2.090 34.680 32.600 -0.017 0.000 1.744 107 M HN -0.101 nan 8.290 nan 0.000 0.494 108 S N 3.551 119.082 115.700 -0.282 0.000 2.638 108 S HA 0.973 5.443 4.470 0.001 0.000 0.298 108 S C -1.023 173.351 174.600 -0.376 0.000 1.111 108 S CA -0.768 57.236 58.200 -0.327 0.000 1.027 108 S CB 1.619 64.693 63.200 -0.209 0.000 1.064 108 S HN 0.655 nan 8.310 nan 0.000 0.525 109 L N -1.541 119.447 121.223 -0.392 0.000 3.041 109 L HA 1.007 5.348 4.340 0.001 0.000 0.278 109 L C -0.686 176.008 176.870 -0.294 0.000 1.051 109 L CA -1.060 53.575 54.840 -0.342 0.000 0.957 109 L CB 1.235 43.009 42.059 -0.474 0.000 1.538 109 L HN 0.780 nan 8.230 nan 0.000 0.393 110 G N 0.172 108.828 108.800 -0.240 0.000 2.720 110 G HA2 0.615 4.576 3.960 0.001 0.000 0.295 110 G HA3 0.615 4.576 3.960 0.001 0.000 0.295 110 G C -1.291 173.462 174.900 -0.246 0.000 1.437 110 G CA -0.922 44.027 45.100 -0.251 0.000 0.886 110 G HN 0.731 nan 8.290 nan 0.000 0.509 111 I N 1.613 121.972 120.570 -0.351 0.000 2.752 111 I HA 0.271 4.442 4.170 0.001 0.000 0.287 111 I C 0.994 176.980 176.117 -0.218 0.000 1.188 111 I CA 0.685 61.785 61.300 -0.334 0.000 1.427 111 I CB 0.947 38.597 38.000 -0.583 0.000 1.365 111 I HN 0.618 nan 8.210 nan 0.000 0.585 112 S N 6.107 121.729 115.700 -0.130 0.000 2.685 112 S HA 0.713 5.184 4.470 0.001 0.000 0.282 112 S C -0.770 173.803 174.600 -0.045 0.000 1.159 112 S CA -0.996 57.163 58.200 -0.069 0.000 0.833 112 S CB 1.720 64.905 63.200 -0.025 0.000 1.151 112 S HN 0.391 nan 8.310 nan 0.000 0.485 113 I N 1.480 122.038 120.570 -0.019 0.000 2.377 113 I HA 0.419 4.590 4.170 0.001 0.000 0.293 113 I C -0.403 175.729 176.117 0.024 0.000 0.987 113 I CA -0.508 60.783 61.300 -0.015 0.000 1.185 113 I CB 1.749 39.733 38.000 -0.027 0.000 1.341 113 I HN 0.610 nan 8.210 nan 0.000 0.455 114 M N 8.498 128.131 119.600 0.054 0.000 2.227 114 M HA 0.612 5.093 4.480 0.001 0.000 0.335 114 M C -1.182 175.170 176.300 0.085 0.000 1.053 114 M CA -0.553 54.807 55.300 0.100 0.000 0.973 114 M CB 1.417 34.129 32.600 0.185 0.000 1.623 114 M HN 0.618 nan 8.290 nan 0.000 0.434 115 I N 1.053 121.664 120.570 0.068 0.000 3.002 115 I HA 0.660 4.831 4.170 0.001 0.000 0.310 115 I C -1.042 175.115 176.117 0.066 0.000 1.087 115 I CA -1.190 60.144 61.300 0.057 0.000 1.017 115 I CB 1.869 39.889 38.000 0.033 0.000 1.226 115 I HN 0.607 nan 8.210 nan 0.000 0.443 116 K N 2.908 123.348 120.400 0.067 0.000 2.298 116 K HA 0.261 4.582 4.320 0.001 0.000 0.280 116 K C -0.475 176.153 176.600 0.045 0.000 1.032 116 K CA -0.100 56.223 56.287 0.061 0.000 0.958 116 K CB 0.755 33.294 32.500 0.065 0.000 0.978 116 K HN 0.574 nan 8.250 nan 0.000 0.472 117 K N 2.352 122.775 120.400 0.039 0.000 2.511 117 K HA 0.027 4.348 4.320 0.001 0.000 0.280 117 K C 0.748 177.365 176.600 0.027 0.000 1.008 117 K CA 1.336 57.641 56.287 0.031 0.000 1.050 117 K CB 0.131 32.647 32.500 0.027 0.000 0.889 117 K HN 0.930 nan 8.250 nan 0.000 0.484 118 G N 2.178 110.992 108.800 0.023 0.000 2.254 118 G HA2 -0.245 3.715 3.960 0.001 0.000 0.225 118 G HA3 -0.245 3.715 3.960 0.001 0.000 0.225 118 G C 0.224 175.136 174.900 0.020 0.000 1.003 118 G CA -0.072 45.040 45.100 0.020 0.000 0.622 118 G HN 0.586 nan 8.290 nan 0.000 0.507 119 T N 4.331 118.899 114.554 0.024 0.000 2.871 119 T HA 0.418 4.768 4.350 0.001 0.000 0.296 119 T C -1.461 173.247 174.700 0.013 0.000 0.998 119 T CA 0.499 62.612 62.100 0.022 0.000 1.162 119 T CB 1.452 70.336 68.868 0.027 0.000 0.947 119 T HN 0.268 nan 8.240 nan 0.000 0.536 120 P HA 0.253 nan 4.420 nan 0.000 0.225 120 P C -0.852 176.446 177.300 -0.003 0.000 1.768 120 P CA -0.021 63.081 63.100 0.004 0.000 0.943 120 P CB -0.250 31.452 31.700 0.004 0.000 1.936 121 I N 1.217 121.783 120.570 -0.006 0.000 2.534 121 I HA 0.220 4.390 4.170 0.001 0.000 0.288 121 I C 0.841 176.950 176.117 -0.014 0.000 1.077 121 I CA -0.601 60.688 61.300 -0.018 0.000 1.051 121 I CB 2.375 40.357 38.000 -0.031 0.000 1.234 121 I HN 0.051 nan 8.210 nan 0.000 0.425 122 E N 2.983 123.173 120.200 -0.015 0.000 2.572 122 E HA 0.149 4.499 4.350 0.001 0.000 0.220 122 E C -0.013 176.583 176.600 -0.007 0.000 0.945 122 E CA -0.008 56.387 56.400 -0.008 0.000 1.070 122 E CB 1.099 30.796 29.700 -0.004 0.000 1.090 122 E HN 0.685 nan 8.360 nan 0.000 0.506 123 S N -1.204 114.487 115.700 -0.015 0.000 2.636 123 S HA 0.597 5.068 4.470 0.001 0.000 0.268 123 S C 0.616 175.207 174.600 -0.014 0.000 1.159 123 S CA -0.377 57.822 58.200 -0.002 0.000 0.815 123 S CB 1.181 64.386 63.200 0.009 0.000 1.130 123 S HN -0.032 nan 8.310 nan 0.000 0.471 124 A N 0.681 123.526 122.820 0.041 0.000 1.898 124 A HA -0.010 4.311 4.320 0.001 0.000 0.216 124 A C 1.950 179.549 177.584 0.025 0.000 1.181 124 A CA 1.860 53.938 52.037 0.069 0.000 0.620 124 A CB -1.249 17.942 19.000 0.317 0.000 0.819 124 A HN 0.986 nan 8.150 nan 0.000 0.442 125 E N -0.077 120.142 120.200 0.030 0.000 2.085 125 E HA -0.281 4.070 4.350 0.001 0.000 0.194 125 E C 1.364 177.949 176.600 -0.025 0.000 0.994 125 E CA 1.592 57.991 56.400 -0.002 0.000 0.801 125 E CB -0.194 29.499 29.700 -0.012 0.000 0.743 125 E HN 0.521 nan 8.360 nan 0.000 0.453 126 D N 0.405 120.785 120.400 -0.034 0.000 2.104 126 D HA -0.179 4.462 4.640 0.001 0.000 0.194 126 D C 2.045 178.298 176.300 -0.077 0.000 0.994 126 D CA 1.036 55.009 54.000 -0.045 0.000 0.830 126 D CB -0.227 40.548 40.800 -0.041 0.000 0.959 126 D HN 0.244 nan 8.370 nan 0.000 0.452 127 L N 0.636 121.769 121.223 -0.150 0.000 2.017 127 L HA -0.170 4.171 4.340 0.001 0.000 0.208 127 L C 2.474 179.237 176.870 -0.179 0.000 1.073 127 L CA 1.454 56.119 54.840 -0.291 0.000 0.745 127 L CB -0.606 41.023 42.059 -0.717 0.000 0.894 127 L HN 0.101 nan 8.230 nan 0.000 0.432 128 S N -0.607 115.028 115.700 -0.108 0.000 2.442 128 S HA -0.165 4.306 4.470 0.001 0.000 0.236 128 S C 1.581 176.191 174.600 0.017 0.000 1.007 128 S CA 0.827 59.043 58.200 0.027 0.000 0.965 128 S CB -0.286 62.954 63.200 0.068 0.000 0.773 128 S HN 0.404 nan 8.310 nan 0.000 0.504 129 K N 1.059 121.453 120.400 -0.012 0.000 2.446 129 K HA 0.190 4.511 4.320 0.001 0.000 0.203 129 K C 0.005 176.594 176.600 -0.019 0.000 1.027 129 K CA -0.129 56.151 56.287 -0.011 0.000 1.166 129 K CB 0.260 32.753 32.500 -0.012 0.000 0.869 129 K HN 0.694 nan 8.250 nan 0.000 0.504 130 Q N -1.858 117.925 119.800 -0.027 0.000 2.511 130 Q HA 0.251 4.592 4.340 0.001 0.000 0.289 130 Q C 0.183 176.141 176.000 -0.070 0.000 1.021 130 Q CA -0.890 54.892 55.803 -0.034 0.000 0.785 130 Q CB 1.196 29.920 28.738 -0.023 0.000 1.472 130 Q HN -0.018 nan 8.270 nan 0.000 0.411 131 T N -3.943 110.566 114.554 -0.074 0.000 2.986 131 T HA 0.178 4.529 4.350 0.001 0.000 0.264 131 T C 1.047 175.707 174.700 -0.067 0.000 0.964 131 T CA 0.435 62.460 62.100 -0.125 0.000 0.895 131 T CB 0.018 68.828 68.868 -0.096 0.000 1.163 131 T HN 0.649 nan 8.240 nan 0.000 0.517 132 E N 1.153 121.337 120.200 -0.026 0.000 2.110 132 E HA 0.034 4.384 4.350 0.001 0.000 0.193 132 E C -0.018 176.594 176.600 0.021 0.000 0.988 132 E CA 0.717 57.117 56.400 -0.000 0.000 0.804 132 E CB -0.076 29.627 29.700 0.005 0.000 0.745 132 E HN 0.616 nan 8.360 nan 0.000 0.458 133 I N 1.625 122.212 120.570 0.028 0.000 2.307 133 I HA 0.249 4.419 4.170 0.001 0.000 0.289 133 I C 0.080 176.260 176.117 0.105 0.000 1.021 133 I CA -0.795 60.546 61.300 0.070 0.000 1.224 133 I CB 1.365 39.402 38.000 0.063 0.000 1.376 133 I HN 0.044 nan 8.210 nan 0.000 0.470 134 A N 7.087 129.982 122.820 0.124 0.000 2.313 134 A HA 0.650 4.971 4.320 0.001 0.000 0.261 134 A C -0.808 176.856 177.584 0.133 0.000 1.090 134 A CA 0.111 52.228 52.037 0.134 0.000 0.807 134 A CB 0.370 19.508 19.000 0.230 0.000 1.055 134 A HN 0.722 nan 8.150 nan 0.000 0.492 135 Y N -2.503 117.850 120.300 0.089 0.000 2.581 135 Y HA 0.741 5.292 4.550 0.001 0.000 0.337 135 Y C -0.021 175.824 175.900 -0.092 0.000 1.108 135 Y CA -0.530 57.447 58.100 -0.206 0.000 1.033 135 Y CB 0.701 39.065 38.460 -0.160 0.000 1.318 135 Y HN 1.140 nan 8.280 nan 0.000 0.459 136 G N -0.037 108.770 108.800 0.010 0.000 2.706 136 G HA2 0.652 4.613 3.960 0.001 0.000 0.307 136 G HA3 0.652 4.613 3.960 0.001 0.000 0.307 136 G C -1.246 173.740 174.900 0.143 0.000 1.307 136 G CA -0.363 44.739 45.100 0.003 0.000 0.790 136 G HN 1.242 nan 8.290 nan 0.000 0.503 137 T N -2.708 112.028 114.554 0.303 0.000 2.716 137 T HA 0.664 5.015 4.350 0.001 0.000 0.286 137 T C -0.632 174.416 174.700 0.581 0.000 1.052 137 T CA -0.633 61.638 62.100 0.284 0.000 1.024 137 T CB 1.361 70.412 68.868 0.305 0.000 1.349 137 T HN 0.999 nan 8.240 nan 0.000 0.525 138 L N 1.402 122.879 121.223 0.422 0.000 2.461 138 L HA 0.328 4.669 4.340 0.001 0.000 0.272 138 L C 1.168 178.249 176.870 0.352 0.000 1.197 138 L CA 0.387 55.487 54.840 0.432 0.000 0.836 138 L CB 0.228 42.484 42.059 0.328 0.000 1.105 138 L HN 0.901 nan 8.230 nan 0.000 0.477 139 D N 0.547 121.112 120.400 0.275 0.000 2.378 139 D HA 0.041 4.681 4.640 0.001 0.000 0.227 139 D C -0.299 176.013 176.300 0.019 0.000 1.012 139 D CA 0.993 55.053 54.000 0.100 0.000 0.905 139 D CB 0.157 41.024 40.800 0.111 0.000 0.895 139 D HN 0.617 nan 8.370 nan 0.000 0.532 140 S N -2.928 112.832 115.700 0.101 0.000 2.595 140 S HA 0.682 5.153 4.470 0.001 0.000 0.270 140 S C -0.067 174.616 174.600 0.138 0.000 1.145 140 S CA -0.390 57.863 58.200 0.088 0.000 0.825 140 S CB 1.447 64.700 63.200 0.088 0.000 1.107 140 S HN 0.468 nan 8.310 nan 0.000 0.461 141 G N 0.946 109.816 108.800 0.115 0.000 2.384 141 G HA2 0.214 4.174 3.960 0.001 0.000 0.668 141 G HA3 0.214 4.174 3.960 0.001 0.000 0.668 141 G C 0.572 175.501 174.900 0.049 0.000 1.280 141 G CA 0.490 45.650 45.100 0.099 0.000 0.992 141 G HN 2.057 nan 8.290 nan 0.000 0.512 142 S N -1.379 114.318 115.700 -0.004 0.000 2.419 142 S HA -0.092 4.378 4.470 0.001 0.000 0.233 142 S C 2.139 176.741 174.600 0.004 0.000 1.016 142 S CA 2.622 60.813 58.200 -0.014 0.000 0.974 142 S CB -0.484 62.675 63.200 -0.068 0.000 0.786 142 S HN 1.064 nan 8.310 nan 0.000 0.492 143 T N 2.126 116.687 114.554 0.011 0.000 2.770 143 T HA 0.039 4.390 4.350 0.001 0.000 0.258 143 T C 1.765 176.630 174.700 0.275 0.000 1.039 143 T CA 1.318 63.463 62.100 0.075 0.000 1.143 143 T CB -0.275 68.631 68.868 0.064 0.000 0.866 143 T HN 0.496 nan 8.240 nan 0.000 0.428 144 K N 1.093 121.639 120.400 0.244 0.000 2.063 144 K HA -0.161 4.160 4.320 0.001 0.000 0.208 144 K C 2.223 178.877 176.600 0.090 0.000 1.048 144 K CA 1.515 57.970 56.287 0.279 0.000 0.928 144 K CB -0.052 32.542 32.500 0.156 0.000 0.713 144 K HN 0.388 nan 8.250 nan 0.000 0.442 145 E N -0.403 119.807 120.200 0.017 0.000 2.110 145 E HA -0.202 4.148 4.350 0.001 0.000 0.193 145 E C 1.762 178.285 176.600 -0.129 0.000 0.988 145 E CA 1.175 57.519 56.400 -0.093 0.000 0.804 145 E CB -0.189 29.486 29.700 -0.041 0.000 0.745 145 E HN 0.331 nan 8.360 nan 0.000 0.458 146 F N 0.434 120.255 119.950 -0.215 0.000 2.095 146 F HA -0.248 4.280 4.527 0.002 0.000 0.298 146 F C 1.697 177.240 175.800 -0.428 0.000 1.104 146 F CA 1.501 59.291 58.000 -0.350 0.000 1.232 146 F CB -0.165 38.545 39.000 -0.482 0.000 0.987 146 F HN -0.072 nan 8.300 nan 0.000 0.475 147 F N 0.335 120.248 119.950 -0.063 0.000 2.163 147 F HA -0.014 4.514 4.527 0.001 0.000 0.297 147 F C 2.684 178.086 175.800 -0.663 0.000 1.094 147 F CA 1.549 59.471 58.000 -0.129 0.000 1.290 147 F CB -0.853 38.320 39.000 0.289 0.000 1.017 147 F HN -0.153 nan 8.300 nan 0.000 0.483 148 R N 0.322 120.207 120.500 -1.025 0.000 2.120 148 R HA -0.116 4.225 4.340 0.001 0.000 0.234 148 R C 2.170 178.013 176.300 -0.762 0.000 1.123 148 R CA 1.184 56.294 56.100 -1.651 0.000 0.975 148 R CB 0.042 29.615 30.300 -1.212 0.000 0.866 148 R HN 0.098 nan 8.270 nan 0.000 0.446 149 R N -0.000 120.199 120.500 -0.501 0.000 2.140 149 R HA 0.083 4.423 4.340 0.001 0.000 0.213 149 R C 0.969 177.088 176.300 -0.302 0.000 1.059 149 R CA 0.244 56.146 56.100 -0.330 0.000 1.000 149 R CB -0.549 29.588 30.300 -0.271 0.000 0.910 149 R HN 0.030 nan 8.270 nan 0.000 0.455 150 S N 1.549 117.002 115.700 -0.412 0.000 2.642 150 S HA -0.087 4.384 4.470 0.001 0.000 0.308 150 S C 0.809 175.328 174.600 -0.135 0.000 1.255 150 S CA 0.510 58.502 58.200 -0.346 0.000 1.057 150 S CB 0.401 63.357 63.200 -0.407 0.000 0.785 150 S HN 0.204 nan 8.310 nan 0.000 0.500 151 K N 3.469 123.807 120.400 -0.102 0.000 2.374 151 K HA 0.241 4.561 4.320 0.001 0.000 0.202 151 K C -0.249 176.331 176.600 -0.032 0.000 1.040 151 K CA -0.290 55.969 56.287 -0.046 0.000 1.085 151 K CB 0.334 32.805 32.500 -0.049 0.000 0.873 151 K HN 0.524 nan 8.250 nan 0.000 0.539 152 I N 1.698 122.248 120.570 -0.035 0.000 2.471 152 I HA 0.025 4.196 4.170 0.001 0.000 0.286 152 I C 1.738 177.796 176.117 -0.098 0.000 1.079 152 I CA 0.145 61.391 61.300 -0.089 0.000 1.398 152 I CB 0.488 38.402 38.000 -0.144 0.000 1.403 152 I HN 0.109 nan 8.210 nan 0.000 0.530 153 A N 7.003 129.763 122.820 -0.101 0.000 1.882 153 A HA -0.239 4.082 4.320 0.001 0.000 0.220 153 A C 2.299 179.856 177.584 -0.045 0.000 1.253 153 A CA 2.745 54.747 52.037 -0.058 0.000 0.664 153 A CB -1.060 17.900 19.000 -0.066 0.000 0.838 153 A HN 0.652 nan 8.150 nan 0.000 0.460 154 V N -1.138 118.676 119.914 -0.167 0.000 2.332 154 V HA -0.218 3.902 4.120 0.001 0.000 0.248 154 V C 2.291 178.460 176.094 0.124 0.000 1.055 154 V CA 2.663 64.900 62.300 -0.106 0.000 1.038 154 V CB -0.758 30.910 31.823 -0.259 0.000 0.651 154 V HN 0.504 nan 8.190 nan 0.000 0.450 155 F N 0.805 120.876 119.950 0.201 0.000 2.206 155 F HA 0.024 4.551 4.527 0.001 0.000 0.298 155 F C 2.228 178.262 175.800 0.390 0.000 1.090 155 F CA 1.460 59.667 58.000 0.345 0.000 1.323 155 F CB -1.298 37.789 39.000 0.145 0.000 1.028 155 F HN 0.342 nan 8.300 nan 0.000 0.492 156 D N 0.333 120.965 120.400 0.387 0.000 2.178 156 D HA -0.171 4.469 4.640 0.001 0.000 0.202 156 D C 2.197 178.721 176.300 0.373 0.000 0.974 156 D CA 1.127 55.339 54.000 0.355 0.000 0.841 156 D CB -0.074 40.846 40.800 0.201 0.000 0.953 156 D HN 0.176 nan 8.370 nan 0.000 0.478 157 K N -0.531 120.045 120.400 0.294 0.000 2.057 157 K HA -0.113 4.208 4.320 0.001 0.000 0.206 157 K C 2.146 178.949 176.600 0.338 0.000 1.050 157 K CA 0.994 57.431 56.287 0.251 0.000 0.935 157 K CB -0.060 32.545 32.500 0.175 0.000 0.715 157 K HN 0.183 nan 8.250 nan 0.000 0.439 158 M N -0.276 119.590 119.600 0.443 0.000 2.117 158 M HA -0.200 4.281 4.480 0.001 0.000 0.262 158 M C 2.087 178.678 176.300 0.485 0.000 1.065 158 M CA 1.610 57.236 55.300 0.542 0.000 1.114 158 M CB -0.469 32.466 32.600 0.558 0.000 1.361 158 M HN 0.422 nan 8.290 nan 0.000 0.408 159 W N 1.128 122.628 121.300 0.334 0.000 2.358 159 W HA -0.191 4.470 4.660 0.001 0.000 0.303 159 W C 1.686 178.307 176.519 0.171 0.000 1.208 159 W CA 1.774 59.273 57.345 0.256 0.000 1.274 159 W CB -0.407 29.238 29.460 0.307 0.000 1.138 159 W HN 0.155 nan 8.180 nan 0.000 0.515 160 T N 0.553 115.168 114.554 0.102 0.000 2.720 160 T HA -0.319 4.032 4.350 0.001 0.000 0.268 160 T C 1.330 175.953 174.700 -0.128 0.000 1.037 160 T CA 2.141 64.203 62.100 -0.064 0.000 1.144 160 T CB -0.846 68.078 68.868 0.093 0.000 0.864 160 T HN 0.409 nan 8.240 nan 0.000 0.444 161 Y N 1.465 121.700 120.300 -0.110 0.000 2.153 161 Y HA -0.013 4.538 4.550 0.001 0.000 0.289 161 Y C 2.269 177.993 175.900 -0.293 0.000 1.127 161 Y CA 1.157 59.155 58.100 -0.169 0.000 1.131 161 Y CB -0.555 37.825 38.460 -0.133 0.000 0.995 161 Y HN 0.091 nan 8.280 nan 0.000 0.505 162 M N -0.071 119.029 119.600 -0.833 0.000 2.080 162 M HA -0.217 4.264 4.480 0.001 0.000 0.260 162 M C 2.361 178.229 176.300 -0.721 0.000 1.068 162 M CA 2.151 56.865 55.300 -0.977 0.000 1.109 162 M CB -0.430 31.870 32.600 -0.499 0.000 1.342 162 M HN 0.156 nan 8.290 nan 0.000 0.405 163 R N 0.459 120.545 120.500 -0.690 0.000 2.105 163 R HA -0.066 4.275 4.340 0.001 0.000 0.239 163 R C 1.645 177.751 176.300 -0.324 0.000 1.135 163 R CA 1.915 57.675 56.100 -0.568 0.000 0.967 163 R CB -0.455 29.187 30.300 -1.097 0.000 0.861 163 R HN 0.225 nan 8.270 nan 0.000 0.442 164 S N -0.367 115.112 115.700 -0.367 0.000 2.540 164 S HA 0.401 4.872 4.470 0.001 0.000 0.218 164 S C 0.146 174.596 174.600 -0.250 0.000 0.977 164 S CA 0.025 58.081 58.200 -0.240 0.000 0.918 164 S CB 0.567 63.660 63.200 -0.180 0.000 0.806 164 S HN 0.482 nan 8.310 nan 0.000 0.496 165 A N 2.050 124.623 122.820 -0.413 0.000 2.511 165 A HA 0.341 4.662 4.320 0.001 0.000 0.242 165 A C 0.137 177.583 177.584 -0.229 0.000 1.069 165 A CA 0.234 52.037 52.037 -0.390 0.000 0.763 165 A CB 0.195 18.768 19.000 -0.712 0.000 1.001 165 A HN 0.405 nan 8.150 nan 0.000 0.498 166 E N 2.229 122.346 120.200 -0.139 0.000 2.246 166 E HA 0.422 4.773 4.350 0.001 0.000 0.266 166 E C -2.239 174.323 176.600 -0.064 0.000 0.880 166 E CA -1.526 54.821 56.400 -0.088 0.000 0.762 166 E CB 1.528 31.191 29.700 -0.061 0.000 1.180 166 E HN 0.769 nan 8.360 nan 0.000 0.416 167 P HA 0.047 nan 4.420 nan 0.000 0.272 167 P C -0.084 177.160 177.300 -0.093 0.000 1.240 167 P CA -0.484 62.579 63.100 -0.062 0.000 0.791 167 P CB 0.918 32.587 31.700 -0.051 0.000 0.978 168 S N -0.438 115.221 115.700 -0.069 0.000 2.561 168 S HA 0.001 4.472 4.470 0.001 0.000 0.294 168 S C 1.157 175.664 174.600 -0.155 0.000 1.294 168 S CA -0.167 57.986 58.200 -0.078 0.000 1.055 168 S CB -0.143 63.091 63.200 0.057 0.000 0.819 168 S HN 0.359 nan 8.310 nan 0.000 0.503 169 V N 3.061 122.759 119.914 -0.360 0.000 3.621 169 V HA 0.445 4.565 4.120 0.001 0.000 0.285 169 V C 0.120 176.081 176.094 -0.221 0.000 1.346 169 V CA -0.207 61.924 62.300 -0.282 0.000 1.104 169 V CB -1.033 30.548 31.823 -0.403 0.000 0.913 169 V HN 0.600 nan 8.190 nan 0.000 0.432 170 F N 1.718 121.725 119.950 0.096 0.000 2.371 170 F HA 0.715 5.242 4.527 0.001 0.000 0.329 170 F C 0.348 176.225 175.800 0.128 0.000 1.107 170 F CA -0.713 57.380 58.000 0.155 0.000 1.137 170 F CB 1.511 40.580 39.000 0.115 0.000 1.214 170 F HN 0.046 nan 8.300 nan 0.000 0.536 171 V N 0.132 120.273 119.914 0.378 0.000 3.074 171 V HA 0.591 4.712 4.120 0.001 0.000 0.314 171 V C 0.468 176.687 176.094 0.209 0.000 1.117 171 V CA -1.139 61.285 62.300 0.208 0.000 1.014 171 V CB 2.103 33.990 31.823 0.106 0.000 1.057 171 V HN 0.758 nan 8.190 nan 0.000 0.438 172 R N 0.604 121.182 120.500 0.131 0.000 2.127 172 R HA 0.201 4.542 4.340 0.001 0.000 0.217 172 R C 0.728 177.107 176.300 0.131 0.000 1.074 172 R CA 1.362 57.532 56.100 0.117 0.000 0.991 172 R CB 0.046 30.388 30.300 0.071 0.000 0.895 172 R HN 0.998 nan 8.270 nan 0.000 0.450 173 T N -4.917 109.712 114.554 0.124 0.000 2.864 173 T HA 0.201 4.552 4.350 0.001 0.000 0.299 173 T C 0.795 175.589 174.700 0.157 0.000 1.166 173 T CA -0.844 61.340 62.100 0.140 0.000 1.007 173 T CB 1.962 70.879 68.868 0.082 0.000 1.219 173 T HN -0.181 nan 8.240 nan 0.000 0.506 174 T N 1.227 115.909 114.554 0.214 0.000 2.759 174 T HA -0.043 4.307 4.350 0.001 0.000 0.269 174 T C 2.372 177.129 174.700 0.095 0.000 1.042 174 T CA 1.712 63.958 62.100 0.244 0.000 1.140 174 T CB -0.824 68.223 68.868 0.299 0.000 0.864 174 T HN 0.858 nan 8.240 nan 0.000 0.455 175 A N 1.570 124.438 122.820 0.080 0.000 1.908 175 A HA -0.171 4.149 4.320 0.001 0.000 0.218 175 A C 2.210 179.783 177.584 -0.019 0.000 1.181 175 A CA 1.706 53.767 52.037 0.041 0.000 0.627 175 A CB -0.541 18.485 19.000 0.043 0.000 0.818 175 A HN 0.569 nan 8.150 nan 0.000 0.445 176 E N -0.902 119.277 120.200 -0.035 0.000 2.106 176 E HA -0.085 4.266 4.350 0.001 0.000 0.192 176 E C 2.139 178.625 176.600 -0.190 0.000 0.984 176 E CA 0.645 56.998 56.400 -0.079 0.000 0.806 176 E CB -0.301 29.374 29.700 -0.042 0.000 0.750 176 E HN 0.627 nan 8.360 nan 0.000 0.458 177 G N 0.759 109.346 108.800 -0.356 0.000 2.402 177 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 177 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 177 G C 1.722 176.349 174.900 -0.455 0.000 1.162 177 G CA 0.602 45.187 45.100 -0.858 0.000 0.777 177 G HN 0.111 nan 8.290 nan 0.000 0.539 178 V N 1.662 121.435 119.914 -0.235 0.000 2.295 178 V HA -0.149 3.972 4.120 0.001 0.000 0.246 178 V C 3.351 179.433 176.094 -0.019 0.000 1.049 178 V CA 2.066 64.344 62.300 -0.036 0.000 1.024 178 V CB -0.913 30.929 31.823 0.032 0.000 0.648 178 V HN 0.470 nan 8.190 nan 0.000 0.447 179 A N -0.091 122.701 122.820 -0.046 0.000 1.908 179 A HA -0.287 4.034 4.320 0.001 0.000 0.218 179 A C 2.392 179.946 177.584 -0.049 0.000 1.181 179 A CA 2.233 54.248 52.037 -0.037 0.000 0.627 179 A CB -0.587 18.387 19.000 -0.044 0.000 0.818 179 A HN 0.501 nan 8.150 nan 0.000 0.445 180 R N -0.593 119.845 120.500 -0.103 0.000 2.081 180 R HA -0.083 4.258 4.340 0.001 0.000 0.235 180 R C 1.939 178.245 176.300 0.010 0.000 1.131 180 R CA 1.654 57.653 56.100 -0.168 0.000 0.960 180 R CB -0.389 29.628 30.300 -0.473 0.000 0.856 180 R HN 0.301 nan 8.270 nan 0.000 0.436 181 V N 0.841 120.858 119.914 0.170 0.000 2.295 181 V HA -0.230 3.891 4.120 0.001 0.000 0.246 181 V C 2.335 178.504 176.094 0.125 0.000 1.049 181 V CA 1.964 64.415 62.300 0.250 0.000 1.024 181 V CB -0.466 31.489 31.823 0.220 0.000 0.648 181 V HN 0.372 nan 8.190 nan 0.000 0.447 182 R N 0.564 121.107 120.500 0.072 0.000 2.115 182 R HA -0.129 4.211 4.340 0.001 0.000 0.230 182 R C 2.141 178.460 176.300 0.033 0.000 1.111 182 R CA 1.449 57.577 56.100 0.046 0.000 0.976 182 R CB -0.181 30.136 30.300 0.029 0.000 0.870 182 R HN 0.647 nan 8.270 nan 0.000 0.445 183 K N -0.987 119.426 120.400 0.021 0.000 2.358 183 K HA 0.195 4.516 4.320 0.001 0.000 0.197 183 K C 0.822 177.431 176.600 0.014 0.000 1.025 183 K CA 0.388 56.679 56.287 0.008 0.000 1.104 183 K CB 0.730 33.221 32.500 -0.014 0.000 0.855 183 K HN -0.166 nan 8.250 nan 0.000 0.531 184 S N 1.605 117.329 115.700 0.039 0.000 2.631 184 S HA 0.119 4.590 4.470 0.001 0.000 0.217 184 S C -0.408 174.230 174.600 0.064 0.000 0.958 184 S CA -0.218 58.016 58.200 0.057 0.000 0.920 184 S CB -0.195 63.075 63.200 0.117 0.000 0.776 184 S HN 0.358 nan 8.310 nan 0.000 0.517 185 K N 0.523 120.954 120.400 0.052 0.000 3.071 185 K HA -0.231 4.090 4.320 0.001 0.000 0.262 185 K C 0.860 177.493 176.600 0.054 0.000 0.977 185 K CA 0.278 56.591 56.287 0.045 0.000 0.721 185 K CB -2.163 30.357 32.500 0.033 0.000 1.293 185 K HN 0.578 nan 8.250 nan 0.000 0.475 186 G N -0.185 108.658 108.800 0.071 0.000 2.184 186 G HA2 -0.340 3.621 3.960 0.001 0.000 0.264 186 G HA3 -0.340 3.621 3.960 0.001 0.000 0.264 186 G C 0.612 175.563 174.900 0.084 0.000 0.975 186 G CA 0.602 45.745 45.100 0.071 0.000 0.642 186 G HN 0.248 nan 8.290 nan 0.000 0.536 187 K N -0.783 119.680 120.400 0.105 0.000 2.417 187 K HA 0.280 4.601 4.320 0.001 0.000 0.196 187 K C -0.118 176.601 176.600 0.200 0.000 1.023 187 K CA -0.085 56.272 56.287 0.117 0.000 1.122 187 K CB 0.226 32.781 32.500 0.091 0.000 0.850 187 K HN 0.586 nan 8.250 nan 0.000 0.521 188 Y N 0.045 120.384 120.300 0.065 0.000 2.433 188 Y HA 0.481 5.031 4.550 0.001 0.000 0.337 188 Y C -1.467 174.506 175.900 0.123 0.000 1.026 188 Y CA -1.362 56.794 58.100 0.093 0.000 1.037 188 Y CB 1.559 40.057 38.460 0.064 0.000 1.245 188 Y HN -0.030 nan 8.280 nan 0.000 0.443 189 A N 4.957 127.534 122.820 -0.405 0.000 2.355 189 A HA 0.669 4.989 4.320 0.001 0.000 0.324 189 A C -2.431 174.915 177.584 -0.397 0.000 1.117 189 A CA -0.583 51.315 52.037 -0.231 0.000 0.785 189 A CB 0.933 19.873 19.000 -0.099 0.000 1.254 189 A HN 0.697 nan 8.150 nan 0.000 0.453 190 Y N 1.604 121.759 120.300 -0.242 0.000 2.364 190 Y HA 0.615 5.166 4.550 0.001 0.000 0.340 190 Y C -0.995 174.900 175.900 -0.007 0.000 0.975 190 Y CA -1.142 56.889 58.100 -0.115 0.000 1.089 190 Y CB 1.492 40.008 38.460 0.093 0.000 1.192 190 Y HN 0.557 nan 8.280 nan 0.000 0.454 191 L N 8.169 129.127 121.223 -0.441 0.000 2.255 191 L HA 0.568 4.908 4.340 0.001 0.000 0.289 191 L C -0.585 175.954 176.870 -0.552 0.000 1.046 191 L CA -0.410 54.232 54.840 -0.330 0.000 0.816 191 L CB 0.452 42.434 42.059 -0.128 0.000 1.197 191 L HN 0.651 nan 8.230 nan 0.000 0.427 192 L N -0.221 120.814 121.223 -0.313 0.000 2.510 192 L HA 0.645 4.986 4.340 0.001 0.000 0.252 192 L C -0.851 175.980 176.870 -0.065 0.000 1.091 192 L CA -1.120 53.605 54.840 -0.192 0.000 0.888 192 L CB 1.823 43.850 42.059 -0.053 0.000 1.507 192 L HN 0.328 nan 8.230 nan 0.000 0.407 193 E N 0.670 120.866 120.200 -0.007 0.000 2.360 193 E HA 0.086 4.437 4.350 0.001 0.000 0.269 193 E C 0.884 177.525 176.600 0.068 0.000 1.022 193 E CA 0.406 56.803 56.400 -0.005 0.000 0.887 193 E CB 1.413 31.130 29.700 0.027 0.000 0.990 193 E HN 0.758 nan 8.360 nan 0.000 0.426 194 S N 2.083 117.792 115.700 0.014 0.000 2.392 194 S HA -0.290 4.180 4.470 0.001 0.000 0.232 194 S C 1.918 176.616 174.600 0.164 0.000 1.041 194 S CA 2.051 60.287 58.200 0.059 0.000 1.026 194 S CB -0.923 62.272 63.200 -0.007 0.000 0.845 194 S HN 0.720 nan 8.310 nan 0.000 0.465 195 T N 0.602 115.276 114.554 0.200 0.000 2.652 195 T HA -0.075 4.275 4.350 0.001 0.000 0.267 195 T C 1.771 176.829 174.700 0.596 0.000 1.039 195 T CA 1.663 63.992 62.100 0.382 0.000 1.153 195 T CB -0.633 68.517 68.868 0.471 0.000 0.863 195 T HN 0.319 nan 8.240 nan 0.000 0.428 196 M N 1.937 121.830 119.600 0.489 0.000 2.175 196 M HA 0.063 4.544 4.480 0.001 0.000 0.264 196 M C 2.314 178.844 176.300 0.383 0.000 1.063 196 M CA 0.998 56.561 55.300 0.439 0.000 1.119 196 M CB -1.005 31.822 32.600 0.379 0.000 1.377 196 M HN 0.217 nan 8.290 nan 0.000 0.415 197 N N 0.573 119.455 118.700 0.304 0.000 2.043 197 N HA -0.186 4.555 4.740 0.001 0.000 0.193 197 N C 1.592 177.249 175.510 0.246 0.000 1.037 197 N CA 1.701 54.894 53.050 0.237 0.000 0.851 197 N CB -0.134 38.456 38.487 0.171 0.000 1.027 197 N HN 0.459 nan 8.380 nan 0.000 0.422 198 E N -1.163 119.220 120.200 0.306 0.000 2.160 198 E HA -0.222 4.129 4.350 0.001 0.000 0.195 198 E C 1.746 178.581 176.600 0.391 0.000 0.991 198 E CA 1.026 57.639 56.400 0.356 0.000 0.810 198 E CB -0.227 29.719 29.700 0.409 0.000 0.742 198 E HN 0.497 nan 8.360 nan 0.000 0.466 199 Y N 1.128 121.588 120.300 0.266 0.000 2.133 199 Y HA -0.196 4.355 4.550 0.001 0.000 0.287 199 Y C 1.906 177.780 175.900 -0.042 0.000 1.134 199 Y CA 1.252 59.291 58.100 -0.102 0.000 1.133 199 Y CB -0.127 38.031 38.460 -0.504 0.000 0.987 199 Y HN -0.046 nan 8.280 nan 0.000 0.502 200 I N 1.107 121.590 120.570 -0.145 0.000 2.454 200 I HA -0.267 3.904 4.170 0.001 0.000 0.254 200 I C 2.345 178.382 176.117 -0.133 0.000 1.156 200 I CA 1.718 62.894 61.300 -0.206 0.000 1.433 200 I CB -1.336 36.691 38.000 0.045 0.000 1.082 200 I HN 0.467 nan 8.210 nan 0.000 0.432 201 E N 0.614 120.803 120.200 -0.019 0.000 2.268 201 E HA -0.201 4.150 4.350 0.001 0.000 0.195 201 E C 1.138 177.736 176.600 -0.003 0.000 0.995 201 E CA 0.766 57.181 56.400 0.024 0.000 0.836 201 E CB 0.282 30.038 29.700 0.094 0.000 0.763 201 E HN 0.395 nan 8.360 nan 0.000 0.491 202 Q N 0.502 120.266 119.800 -0.059 0.000 2.201 202 Q HA 0.157 4.498 4.340 0.001 0.000 0.217 202 Q C -0.498 175.416 176.000 -0.144 0.000 0.860 202 Q CA 0.097 55.873 55.803 -0.045 0.000 0.984 202 Q CB 0.705 29.471 28.738 0.047 0.000 1.095 202 Q HN 0.019 nan 8.270 nan 0.000 0.477 203 R N 0.527 120.909 120.500 -0.198 0.000 2.637 203 R HA 0.424 4.764 4.340 0.001 0.000 0.291 203 R C 0.062 176.307 176.300 -0.093 0.000 0.963 203 R CA -0.640 55.344 56.100 -0.194 0.000 0.901 203 R CB 1.621 31.729 30.300 -0.320 0.000 1.160 203 R HN -0.012 nan 8.270 nan 0.000 0.457 204 K N 2.668 123.034 120.400 -0.057 0.000 2.319 204 K HA 0.088 4.409 4.320 0.001 0.000 0.265 204 K C -1.365 175.221 176.600 -0.022 0.000 1.000 204 K CA -1.043 55.227 56.287 -0.027 0.000 0.943 204 K CB 0.464 32.956 32.500 -0.013 0.000 0.950 204 K HN 0.318 nan 8.250 nan 0.000 0.485 205 P HA 0.067 nan 4.420 nan 0.000 0.259 205 P C -0.752 176.548 177.300 -0.001 0.000 1.480 205 P CA -0.026 63.072 63.100 -0.002 0.000 0.842 205 P CB -0.583 31.119 31.700 0.004 0.000 1.513 206 c N 1.210 119.806 118.600 -0.008 0.000 3.899 206 c HA -0.122 4.449 4.570 0.001 0.000 0.297 206 c C 1.103 175.199 174.090 0.010 0.000 1.371 206 c CA 0.972 57.301 56.329 -0.001 0.000 2.088 206 c CB -3.063 39.449 42.510 0.003 0.000 1.346 206 c HN 0.533 nan 8.230 nan 0.000 0.658 207 D N -0.751 119.657 120.400 0.014 0.000 2.431 207 D HA 0.156 4.797 4.640 0.001 0.000 0.213 207 D C 0.545 176.865 176.300 0.033 0.000 1.130 207 D CA 0.680 54.694 54.000 0.023 0.000 0.834 207 D CB 0.029 40.842 40.800 0.022 0.000 0.985 207 D HN 0.690 nan 8.370 nan 0.000 0.504 208 T N -2.477 112.098 114.554 0.035 0.000 2.940 208 T HA 0.698 5.049 4.350 0.001 0.000 0.288 208 T C -0.245 174.486 174.700 0.051 0.000 1.033 208 T CA -0.934 61.197 62.100 0.051 0.000 1.033 208 T CB 2.468 71.373 68.868 0.063 0.000 1.079 208 T HN 0.087 nan 8.240 nan 0.000 0.496 209 M N 1.447 121.082 119.600 0.058 0.000 2.470 209 M HA 0.471 4.952 4.480 0.001 0.000 0.285 209 M C -1.506 174.831 176.300 0.061 0.000 1.213 209 M CA -0.788 54.545 55.300 0.056 0.000 0.901 209 M CB 2.418 35.043 32.600 0.042 0.000 1.718 209 M HN 0.881 nan 8.290 nan 0.000 0.469 210 K N 3.782 124.220 120.400 0.064 0.000 2.227 210 K HA 0.629 4.949 4.320 0.001 0.000 0.280 210 K C -1.409 175.215 176.600 0.039 0.000 1.041 210 K CA -0.592 55.731 56.287 0.060 0.000 0.905 210 K CB 0.936 33.481 32.500 0.075 0.000 1.068 210 K HN 0.538 nan 8.250 nan 0.000 0.470 211 V N 0.726 120.656 119.914 0.027 0.000 2.735 211 V HA 0.893 5.014 4.120 0.001 0.000 0.310 211 V C 0.158 176.257 176.094 0.009 0.000 1.061 211 V CA 0.055 62.365 62.300 0.016 0.000 0.913 211 V CB 0.710 32.540 31.823 0.011 0.000 1.005 211 V HN 1.105 nan 8.190 nan 0.000 0.428 212 G N 2.120 110.924 108.800 0.007 0.000 2.828 212 G HA2 0.353 4.314 3.960 0.001 0.000 0.463 212 G HA3 0.353 4.314 3.960 0.001 0.000 0.463 212 G C 0.161 175.063 174.900 0.003 0.000 1.394 212 G CA -0.071 45.033 45.100 0.006 0.000 0.862 212 G HN 2.102 nan 8.290 nan 0.000 0.540 213 G N -0.462 108.340 108.800 0.004 0.000 2.502 213 G HA2 0.550 4.510 3.960 0.001 0.000 0.305 213 G HA3 0.550 4.510 3.960 0.001 0.000 0.305 213 G C 0.084 174.974 174.900 -0.017 0.000 1.190 213 G CA -0.256 44.841 45.100 -0.006 0.000 0.933 213 G HN 0.834 nan 8.290 nan 0.000 0.503 214 N N -0.518 118.157 118.700 -0.041 0.000 2.479 214 N HA 0.059 4.800 4.740 0.001 0.000 0.257 214 N C 1.030 176.489 175.510 -0.085 0.000 1.232 214 N CA -0.557 52.442 53.050 -0.084 0.000 0.920 214 N CB 1.505 39.926 38.487 -0.111 0.000 1.105 214 N HN 0.129 nan 8.380 nan 0.000 0.444 215 L N 0.540 121.664 121.223 -0.166 0.000 2.395 215 L HA 0.042 4.382 4.340 0.001 0.000 0.218 215 L C 0.590 177.349 176.870 -0.184 0.000 1.130 215 L CA 1.169 55.910 54.840 -0.165 0.000 0.826 215 L CB -0.769 41.009 42.059 -0.468 0.000 0.941 215 L HN 0.674 nan 8.230 nan 0.000 0.451 216 D N -3.952 116.294 120.400 -0.257 0.000 2.692 216 D HA 0.334 4.975 4.640 0.001 0.000 0.303 216 D C -0.934 175.254 176.300 -0.186 0.000 1.278 216 D CA -0.651 53.232 54.000 -0.194 0.000 0.852 216 D CB 1.054 41.688 40.800 -0.276 0.000 1.375 216 D HN -0.254 nan 8.370 nan 0.000 0.453 217 S N -0.771 114.837 115.700 -0.153 0.000 2.672 217 S HA 0.684 5.154 4.470 0.001 0.000 0.291 217 S C -0.480 174.013 174.600 -0.179 0.000 1.145 217 S CA -0.919 57.184 58.200 -0.160 0.000 1.013 217 S CB 1.447 64.578 63.200 -0.116 0.000 1.017 217 S HN 0.665 nan 8.310 nan 0.000 0.487 218 K N 1.035 121.294 120.400 -0.235 0.000 2.228 218 K HA 0.876 5.197 4.320 0.001 0.000 0.261 218 K C -0.478 175.915 176.600 -0.345 0.000 0.941 218 K CA -1.261 54.869 56.287 -0.261 0.000 0.792 218 K CB 0.800 33.142 32.500 -0.264 0.000 1.495 218 K HN 0.641 nan 8.250 nan 0.000 0.387 219 G N -0.417 108.146 108.800 -0.395 0.000 2.660 219 G HA2 0.538 4.498 3.960 0.001 0.000 0.290 219 G HA3 0.538 4.498 3.960 0.001 0.000 0.290 219 G C -2.061 172.529 174.900 -0.517 0.000 1.432 219 G CA -0.658 44.141 45.100 -0.501 0.000 0.807 219 G HN 0.286 nan 8.290 nan 0.000 0.485 220 Y N -0.286 119.693 120.300 -0.534 0.000 2.334 220 Y HA 0.685 5.236 4.550 0.001 0.000 0.328 220 Y C 0.929 176.435 175.900 -0.657 0.000 1.130 220 Y CA -0.635 57.081 58.100 -0.640 0.000 1.163 220 Y CB 2.044 39.941 38.460 -0.938 0.000 1.207 220 Y HN 0.722 nan 8.280 nan 0.000 0.471 221 G N 2.123 110.929 108.800 0.011 0.000 2.574 221 G HA2 0.639 4.600 3.960 0.001 0.000 0.299 221 G HA3 0.639 4.600 3.960 0.001 0.000 0.299 221 G C -1.373 173.907 174.900 0.634 0.000 1.298 221 G CA -0.953 44.343 45.100 0.328 0.000 0.952 221 G HN 0.560 nan 8.290 nan 0.000 0.477 222 I N 1.427 122.323 120.570 0.542 0.000 2.371 222 I HA 0.431 4.602 4.170 0.001 0.000 0.290 222 I C 0.794 177.007 176.117 0.161 0.000 1.028 222 I CA -0.282 61.210 61.300 0.319 0.000 1.345 222 I CB 1.475 39.587 38.000 0.186 0.000 1.407 222 I HN 0.511 nan 8.210 nan 0.000 0.501 223 A N 5.048 127.865 122.820 -0.005 0.000 2.312 223 A HA 0.875 5.196 4.320 0.001 0.000 0.328 223 A C -0.112 177.338 177.584 -0.223 0.000 1.158 223 A CA -0.363 51.498 52.037 -0.295 0.000 0.821 223 A CB 1.099 19.768 19.000 -0.552 0.000 1.170 223 A HN 0.724 nan 8.150 nan 0.000 0.490 224 T N -0.643 113.752 114.554 -0.264 0.000 2.883 224 T HA 0.692 5.042 4.350 0.001 0.000 0.301 224 T C -3.230 171.334 174.700 -0.227 0.000 1.158 224 T CA -1.910 60.070 62.100 -0.199 0.000 1.007 224 T CB 1.394 70.178 68.868 -0.139 0.000 1.186 224 T HN 0.298 nan 8.240 nan 0.000 0.499 225 P HA 0.168 nan 4.420 nan 0.000 0.266 225 P C -0.301 176.896 177.300 -0.172 0.000 1.195 225 P CA -0.377 62.606 63.100 -0.195 0.000 0.768 225 P CB 0.363 31.971 31.700 -0.154 0.000 0.838 226 K N 2.326 122.617 120.400 -0.182 0.000 2.491 226 K HA 0.126 4.447 4.320 0.001 0.000 0.279 226 K C 1.270 177.809 176.600 -0.102 0.000 1.026 226 K CA 1.301 57.503 56.287 -0.141 0.000 1.070 226 K CB -0.775 31.641 32.500 -0.140 0.000 0.887 226 K HN 0.779 nan 8.250 nan 0.000 0.481 227 G N 2.115 110.867 108.800 -0.080 0.000 2.179 227 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 227 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 227 G C 0.149 175.015 174.900 -0.058 0.000 0.977 227 G CA 0.421 45.486 45.100 -0.059 0.000 0.641 227 G HN 0.740 nan 8.290 nan 0.000 0.533 228 S N 0.600 116.256 115.700 -0.073 0.000 2.558 228 S HA 0.382 4.853 4.470 0.001 0.000 0.293 228 S C 2.051 176.620 174.600 -0.052 0.000 1.292 228 S CA 1.038 59.196 58.200 -0.071 0.000 1.063 228 S CB 0.770 63.914 63.200 -0.093 0.000 0.831 228 S HN 1.628 nan 8.310 nan 0.000 0.499 229 S N 4.960 120.633 115.700 -0.045 0.000 2.399 229 S HA -0.133 4.338 4.470 0.001 0.000 0.231 229 S C 1.748 176.336 174.600 -0.021 0.000 1.022 229 S CA 1.005 59.189 58.200 -0.027 0.000 0.983 229 S CB -0.560 62.626 63.200 -0.022 0.000 0.803 229 S HN 0.697 nan 8.310 nan 0.000 0.480 230 L N 2.751 123.951 121.223 -0.039 0.000 2.265 230 L HA 0.196 4.537 4.340 0.001 0.000 0.215 230 L C 2.332 179.199 176.870 -0.005 0.000 1.117 230 L CA 1.302 56.124 54.840 -0.029 0.000 0.782 230 L CB -1.373 40.627 42.059 -0.099 0.000 0.914 230 L HN 0.392 nan 8.230 nan 0.000 0.441 231 G N -0.275 108.512 108.800 -0.022 0.000 2.529 231 G HA2 -0.432 3.529 3.960 0.001 0.000 0.219 231 G HA3 -0.432 3.529 3.960 0.001 0.000 0.219 231 G C 1.568 176.478 174.900 0.017 0.000 1.177 231 G CA 0.966 46.061 45.100 -0.009 0.000 0.773 231 G HN 0.539 nan 8.290 nan 0.000 0.573 232 N N 1.379 120.089 118.700 0.017 0.000 2.120 232 N HA -0.108 4.633 4.740 0.001 0.000 0.188 232 N C 2.523 178.056 175.510 0.038 0.000 1.024 232 N CA 1.569 54.634 53.050 0.025 0.000 0.852 232 N CB -0.264 38.235 38.487 0.019 0.000 1.003 232 N HN 0.267 nan 8.380 nan 0.000 0.424 233 A N 0.808 123.657 122.820 0.048 0.000 1.898 233 A HA -0.041 4.279 4.320 0.001 0.000 0.216 233 A C 2.542 180.171 177.584 0.076 0.000 1.181 233 A CA 1.208 53.285 52.037 0.067 0.000 0.620 233 A CB -0.740 18.315 19.000 0.091 0.000 0.819 233 A HN 0.197 nan 8.150 nan 0.000 0.442 234 V N 0.741 120.705 119.914 0.084 0.000 2.343 234 V HA -0.262 3.858 4.120 0.001 0.000 0.247 234 V C 2.429 178.561 176.094 0.064 0.000 1.051 234 V CA 2.337 64.689 62.300 0.086 0.000 1.036 234 V CB -1.065 30.808 31.823 0.084 0.000 0.654 234 V HN 0.765 nan 8.190 nan 0.000 0.451 235 N N 0.289 119.025 118.700 0.060 0.000 2.084 235 N HA -0.147 4.593 4.740 0.001 0.000 0.190 235 N C 1.681 177.215 175.510 0.041 0.000 1.030 235 N CA 1.664 54.750 53.050 0.060 0.000 0.849 235 N CB -0.276 38.242 38.487 0.053 0.000 1.012 235 N HN 0.433 nan 8.380 nan 0.000 0.423 236 L N -0.349 120.893 121.223 0.032 0.000 2.131 236 L HA -0.063 4.278 4.340 0.001 0.000 0.210 236 L C 2.435 179.298 176.870 -0.010 0.000 1.092 236 L CA 1.078 55.928 54.840 0.016 0.000 0.759 236 L CB -0.677 41.395 42.059 0.022 0.000 0.903 236 L HN 0.249 nan 8.230 nan 0.000 0.435 237 A N -0.091 122.722 122.820 -0.011 0.000 1.902 237 A HA -0.137 4.183 4.320 0.001 0.000 0.217 237 A C 2.361 179.882 177.584 -0.106 0.000 1.181 237 A CA 1.683 53.673 52.037 -0.080 0.000 0.623 237 A CB -0.764 18.222 19.000 -0.023 0.000 0.818 237 A HN 0.179 nan 8.150 nan 0.000 0.443 238 V N 0.226 120.128 119.914 -0.021 0.000 2.295 238 V HA -0.267 3.854 4.120 0.001 0.000 0.246 238 V C 2.579 178.681 176.094 0.013 0.000 1.049 238 V CA 2.001 64.313 62.300 0.020 0.000 1.024 238 V CB -0.776 31.110 31.823 0.105 0.000 0.648 238 V HN 0.574 nan 8.190 nan 0.000 0.447 239 L N -0.376 120.853 121.223 0.009 0.000 2.046 239 L HA -0.223 4.117 4.340 0.001 0.000 0.208 239 L C 2.587 179.443 176.870 -0.023 0.000 1.077 239 L CA 1.918 56.761 54.840 0.006 0.000 0.747 239 L CB -0.632 41.432 42.059 0.009 0.000 0.896 239 L HN 0.312 nan 8.230 nan 0.000 0.432 240 K N 0.602 120.963 120.400 -0.065 0.000 2.026 240 K HA -0.170 4.151 4.320 0.001 0.000 0.208 240 K C 2.162 178.692 176.600 -0.116 0.000 1.048 240 K CA 1.247 57.475 56.287 -0.098 0.000 0.929 240 K CB -0.071 32.330 32.500 -0.165 0.000 0.713 240 K HN 0.195 nan 8.250 nan 0.000 0.439 241 L N 0.852 121.980 121.223 -0.159 0.000 2.046 241 L HA -0.218 4.122 4.340 0.001 0.000 0.208 241 L C 2.361 179.216 176.870 -0.025 0.000 1.077 241 L CA 1.282 56.054 54.840 -0.114 0.000 0.747 241 L CB -0.618 41.371 42.059 -0.116 0.000 0.896 241 L HN 0.313 nan 8.230 nan 0.000 0.432 242 N N 0.468 119.170 118.700 0.004 0.000 2.084 242 N HA -0.204 4.536 4.740 0.001 0.000 0.190 242 N C 1.730 177.252 175.510 0.020 0.000 1.030 242 N CA 1.466 54.537 53.050 0.035 0.000 0.849 242 N CB 0.019 38.536 38.487 0.050 0.000 1.012 242 N HN 0.283 nan 8.380 nan 0.000 0.423 243 E N -0.427 119.776 120.200 0.006 0.000 2.268 243 E HA -0.124 4.227 4.350 0.001 0.000 0.195 243 E C 1.432 178.036 176.600 0.007 0.000 0.995 243 E CA 0.613 57.016 56.400 0.006 0.000 0.836 243 E CB -0.007 29.693 29.700 0.001 0.000 0.763 243 E HN 0.569 nan 8.360 nan 0.000 0.491 244 Q N -0.845 118.957 119.800 0.004 0.000 2.403 244 Q HA 0.069 4.409 4.340 0.001 0.000 0.203 244 Q C 1.041 177.053 176.000 0.021 0.000 0.932 244 Q CA 0.419 56.229 55.803 0.012 0.000 0.945 244 Q CB 0.803 29.548 28.738 0.011 0.000 1.045 244 Q HN 0.375 nan 8.270 nan 0.000 0.511 245 G N 1.229 110.044 108.800 0.024 0.000 2.162 245 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 245 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 245 G C 0.528 175.454 174.900 0.044 0.000 0.976 245 G CA 0.487 45.608 45.100 0.035 0.000 0.655 245 G HN 0.430 nan 8.290 nan 0.000 0.533 246 L N -0.108 121.137 121.223 0.036 0.000 2.056 246 L HA 0.193 4.534 4.340 0.001 0.000 0.207 246 L C 2.832 179.736 176.870 0.056 0.000 1.078 246 L CA 1.802 56.664 54.840 0.037 0.000 0.749 246 L CB -0.204 41.864 42.059 0.016 0.000 0.901 246 L HN 0.395 nan 8.230 nan 0.000 0.433 247 L N -0.503 120.766 121.223 0.077 0.000 2.046 247 L HA -0.223 4.117 4.340 0.001 0.000 0.208 247 L C 2.150 179.139 176.870 0.199 0.000 1.077 247 L CA 1.178 56.110 54.840 0.153 0.000 0.747 247 L CB -0.792 41.388 42.059 0.201 0.000 0.896 247 L HN 0.280 nan 8.230 nan 0.000 0.432 248 D N 0.324 120.805 120.400 0.134 0.000 2.117 248 D HA -0.165 4.476 4.640 0.001 0.000 0.197 248 D C 2.222 178.606 176.300 0.140 0.000 0.987 248 D CA 1.197 55.269 54.000 0.120 0.000 0.829 248 D CB -0.020 40.827 40.800 0.078 0.000 0.961 248 D HN 0.223 nan 8.370 nan 0.000 0.460 249 K N -0.058 120.413 120.400 0.118 0.000 2.097 249 K HA -0.003 4.318 4.320 0.001 0.000 0.205 249 K C 2.211 178.902 176.600 0.152 0.000 1.050 249 K CA 0.468 56.821 56.287 0.110 0.000 0.938 249 K CB -0.057 32.484 32.500 0.069 0.000 0.718 249 K HN 0.160 nan 8.250 nan 0.000 0.442 250 L N 0.857 122.194 121.223 0.190 0.000 2.093 250 L HA -0.177 4.164 4.340 0.001 0.000 0.208 250 L C 2.457 179.682 176.870 0.592 0.000 1.085 250 L CA 0.950 55.965 54.840 0.293 0.000 0.755 250 L CB -0.279 41.802 42.059 0.036 0.000 0.904 250 L HN 0.077 nan 8.230 nan 0.000 0.435 251 K N 0.628 121.336 120.400 0.514 0.000 2.002 251 K HA -0.160 4.161 4.320 0.001 0.000 0.209 251 K C 1.891 178.709 176.600 0.362 0.000 1.048 251 K CA 1.530 58.018 56.287 0.334 0.000 0.930 251 K CB -0.158 32.364 32.500 0.036 0.000 0.714 251 K HN 0.173 nan 8.250 nan 0.000 0.438 252 N N 0.795 119.670 118.700 0.292 0.000 2.120 252 N HA -0.174 4.567 4.740 0.001 0.000 0.188 252 N C 1.579 177.223 175.510 0.224 0.000 1.024 252 N CA 1.168 54.402 53.050 0.307 0.000 0.852 252 N CB -0.203 38.422 38.487 0.230 0.000 1.003 252 N HN 0.324 nan 8.380 nan 0.000 0.424 253 K N 0.024 120.503 120.400 0.130 0.000 2.044 253 K HA -0.156 4.165 4.320 0.001 0.000 0.210 253 K C 1.328 177.790 176.600 -0.230 0.000 1.049 253 K CA 1.448 57.657 56.287 -0.129 0.000 0.927 253 K CB -0.153 32.166 32.500 -0.302 0.000 0.713 253 K HN 0.210 nan 8.250 nan 0.000 0.443 254 W N -1.306 120.153 121.300 0.264 0.000 3.197 254 W HA 0.108 4.768 4.660 0.001 0.000 0.274 254 W C 1.688 178.211 176.519 0.005 0.000 1.297 254 W CA -0.848 56.574 57.345 0.128 0.000 1.662 254 W CB 0.210 29.722 29.460 0.088 0.000 1.106 254 W HN 0.208 nan 8.180 nan 0.000 0.663 255 W N -2.409 118.886 121.300 -0.008 0.000 3.127 255 W HA 0.012 4.672 4.660 0.001 0.000 0.248 255 W C 1.227 177.472 176.519 -0.456 0.000 1.058 255 W CA 0.611 57.757 57.345 -0.332 0.000 1.783 255 W CB -0.482 28.430 29.460 -0.913 0.000 1.030 255 W HN -0.140 nan 8.180 nan 0.000 0.653 256 Y N 0.082 120.596 120.300 0.357 0.000 2.581 256 Y HA 0.068 4.619 4.550 0.001 0.000 0.271 256 Y C 1.845 177.811 175.900 0.110 0.000 1.100 256 Y CA -0.022 58.196 58.100 0.196 0.000 1.281 256 Y CB -1.013 37.549 38.460 0.169 0.000 1.237 256 Y HN -0.248 nan 8.280 nan 0.000 0.514 257 D N 0.968 121.489 120.400 0.201 0.000 2.190 257 D HA -0.139 4.501 4.640 0.001 0.000 0.200 257 D C 0.817 177.150 176.300 0.054 0.000 0.992 257 D CA 1.557 55.614 54.000 0.095 0.000 0.854 257 D CB -0.075 40.737 40.800 0.020 0.000 0.936 257 D HN 0.272 nan 8.370 nan 0.000 0.462 258 K N 0.177 120.604 120.400 0.046 0.000 2.896 258 K HA 0.291 4.612 4.320 0.001 0.000 0.210 258 K C 0.326 176.952 176.600 0.043 0.000 1.116 258 K CA -0.311 55.993 56.287 0.028 0.000 1.050 258 K CB 1.433 33.929 32.500 -0.008 0.000 0.812 258 K HN -0.044 nan 8.250 nan 0.000 0.462 259 G N 0.880 109.725 108.800 0.075 0.000 2.491 259 G HA2 -0.044 3.917 3.960 0.001 0.000 0.238 259 G HA3 -0.044 3.917 3.960 0.001 0.000 0.238 259 G C 0.168 175.087 174.900 0.032 0.000 1.277 259 G CA -0.198 44.938 45.100 0.060 0.000 0.851 259 G HN 0.338 nan 8.290 nan 0.000 0.573 260 E N 0.356 120.556 120.200 0.000 0.000 2.465 260 E HA 0.097 4.448 4.350 0.001 0.000 0.195 260 E C 0.285 176.888 176.600 0.005 0.000 1.028 260 E CA -0.160 56.240 56.400 0.000 0.000 0.899 260 E CB 0.466 30.157 29.700 -0.015 0.000 1.032 260 E HN 0.354 nan 8.360 nan 0.000 0.468 261 c N 1.045 119.655 118.600 0.016 0.000 2.741 261 c HA 0.535 5.106 4.570 0.001 0.000 0.267 261 c C 1.005 175.112 174.090 0.029 0.000 1.549 261 c CA -0.299 56.042 56.329 0.019 0.000 1.772 261 c CB -0.815 41.706 42.510 0.018 0.000 2.962 261 c HN 0.596 nan 8.230 nan 0.000 0.514 262 G N 0.000 108.818 108.800 0.031 0.000 5.446 262 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 262 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 262 G CA 0.000 45.118 45.100 0.030 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925