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 2vw6_1_B DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGMSGTLMVL DATA SEQUENCE PRDGLKDPQG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP APIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.198 176.300 -0.170 0.000 2.045 2 D CA 0.000 53.963 54.000 -0.061 0.000 0.868 2 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 3 A N 2.728 125.315 122.820 -0.389 0.000 2.015 3 A HA -0.075 4.243 4.320 -0.004 0.000 0.219 3 A C 1.366 178.779 177.584 -0.285 0.000 1.163 3 A CA 1.282 52.921 52.037 -0.664 0.000 0.646 3 A CB -0.148 18.125 19.000 -1.212 0.000 0.806 3 A HN 0.630 nan 8.150 nan 0.000 0.448 4 D N -0.443 119.859 120.400 -0.164 0.000 2.363 4 D HA -0.018 4.620 4.640 -0.004 0.000 0.220 4 D C 1.437 177.714 176.300 -0.038 0.000 0.994 4 D CA 0.762 54.724 54.000 -0.062 0.000 0.890 4 D CB 0.020 40.784 40.800 -0.059 0.000 0.906 4 D HN 0.495 nan 8.370 nan 0.000 0.530 5 K N -0.210 120.160 120.400 -0.050 0.000 2.352 5 K HA 0.176 4.494 4.320 -0.004 0.000 0.194 5 K C 0.749 177.343 176.600 -0.010 0.000 1.038 5 K CA -0.025 56.244 56.287 -0.029 0.000 1.023 5 K CB 0.863 33.346 32.500 -0.028 0.000 0.840 5 K HN 0.049 nan 8.250 nan 0.000 0.519 6 L N 3.037 124.254 121.223 -0.009 0.000 2.399 6 L HA 0.235 4.573 4.340 -0.004 0.000 0.266 6 L C -2.077 174.849 176.870 0.092 0.000 1.114 6 L CA -2.230 52.616 54.840 0.011 0.000 0.804 6 L CB 0.281 42.319 42.059 -0.036 0.000 1.146 6 L HN -0.083 nan 8.230 nan 0.000 0.451 7 P HA 0.082 nan 4.420 nan 0.000 0.269 7 P C -1.174 176.231 177.300 0.175 0.000 1.215 7 P CA -0.060 63.105 63.100 0.109 0.000 0.780 7 P CB 0.537 32.258 31.700 0.036 0.000 0.898 8 H N -0.417 118.614 119.070 -0.065 0.000 2.499 8 H HA 0.585 5.139 4.556 -0.004 0.000 0.340 8 H C 0.342 175.620 175.328 -0.084 0.000 1.148 8 H CA -0.057 55.943 56.048 -0.079 0.000 1.215 8 H CB 1.082 30.793 29.762 -0.085 0.000 1.529 8 H HN 0.346 nan 8.280 nan 0.000 0.510 9 T N -1.106 113.428 114.554 -0.033 0.000 2.906 9 T HA 0.647 4.995 4.350 -0.004 0.000 0.295 9 T C -0.554 174.050 174.700 -0.159 0.000 1.061 9 T CA -1.135 60.917 62.100 -0.079 0.000 1.000 9 T CB 1.834 70.649 68.868 -0.088 0.000 1.103 9 T HN 0.239 nan 8.240 nan 0.000 0.486 10 K N 1.095 121.398 120.400 -0.161 0.000 2.292 10 K HA 0.727 5.045 4.320 -0.004 0.000 0.257 10 K C -0.644 175.789 176.600 -0.277 0.000 0.940 10 K CA -0.828 55.325 56.287 -0.223 0.000 0.811 10 K CB 1.893 34.314 32.500 -0.131 0.000 1.120 10 K HN 0.664 nan 8.250 nan 0.000 0.428 11 V N 2.307 121.951 119.914 -0.449 0.000 2.513 11 V HA 0.409 4.526 4.120 -0.004 0.000 0.299 11 V C 0.158 176.099 176.094 -0.254 0.000 1.035 11 V CA -0.659 61.375 62.300 -0.444 0.000 0.889 11 V CB 2.152 33.507 31.823 -0.781 0.000 0.988 11 V HN 0.953 nan 8.190 nan 0.000 0.440 12 T N 6.570 121.034 114.554 -0.150 0.000 2.728 12 T HA 0.524 4.872 4.350 -0.004 0.000 0.296 12 T C -0.026 174.682 174.700 0.015 0.000 0.940 12 T CA -0.150 61.927 62.100 -0.038 0.000 1.013 12 T CB 0.331 69.195 68.868 -0.006 0.000 0.912 12 T HN 0.321 nan 8.240 nan 0.000 0.484 13 L N 3.646 124.925 121.223 0.093 0.000 2.436 13 L HA 0.597 4.935 4.340 -0.004 0.000 0.265 13 L C 0.482 177.451 176.870 0.164 0.000 1.168 13 L CA -0.669 54.279 54.840 0.180 0.000 0.815 13 L CB 0.714 42.894 42.059 0.202 0.000 1.109 13 L HN 0.423 nan 8.230 nan 0.000 0.462 14 V N -0.403 119.630 119.914 0.199 0.000 2.960 14 V HA 0.853 4.971 4.120 -0.004 0.000 0.315 14 V C 0.033 176.211 176.094 0.139 0.000 1.087 14 V CA -0.978 61.415 62.300 0.154 0.000 0.982 14 V CB 1.611 33.528 31.823 0.158 0.000 1.039 14 V HN 0.824 nan 8.190 nan 0.000 0.437 15 A N 3.745 126.632 122.820 0.112 0.000 2.425 15 A HA 0.709 5.026 4.320 -0.004 0.000 0.249 15 A C -2.235 175.412 177.584 0.104 0.000 1.084 15 A CA -1.229 50.868 52.037 0.100 0.000 0.781 15 A CB -0.587 18.460 19.000 0.078 0.000 1.019 15 A HN 0.850 nan 8.150 nan 0.000 0.490 16 P HA 0.068 nan 4.420 nan 0.000 0.267 16 P C -1.828 175.528 177.300 0.092 0.000 1.201 16 P CA -0.691 62.467 63.100 0.096 0.000 0.775 16 P CB 0.143 31.891 31.700 0.080 0.000 0.854 17 P HA -0.008 nan 4.420 nan 0.000 0.249 17 P C -0.059 177.387 177.300 0.243 0.000 1.229 17 P CA 0.674 63.862 63.100 0.148 0.000 0.788 17 P CB 0.402 32.166 31.700 0.106 0.000 1.072 18 Q N 0.221 120.141 119.800 0.200 0.000 2.443 18 Q HA 0.318 4.656 4.340 -0.004 0.000 0.232 18 Q C 0.000 176.068 176.000 0.113 0.000 1.026 18 Q CA -0.226 55.672 55.803 0.160 0.000 0.924 18 Q CB 1.072 29.892 28.738 0.137 0.000 1.256 18 Q HN -0.074 nan 8.270 nan 0.000 0.519 19 V N 1.111 121.073 119.914 0.079 0.000 2.709 19 V HA 0.171 4.289 4.120 -0.004 0.000 0.308 19 V C 0.053 176.208 176.094 0.101 0.000 1.062 19 V CA -1.006 61.329 62.300 0.059 0.000 0.901 19 V CB 1.662 33.490 31.823 0.008 0.000 1.003 19 V HN 0.886 nan 8.190 nan 0.000 0.425 20 H N 3.118 122.296 119.070 0.179 0.000 2.948 20 H HA 0.181 4.735 4.556 -0.004 0.000 0.351 20 H C -2.596 172.891 175.328 0.265 0.000 1.079 20 H CA -1.531 54.632 56.048 0.191 0.000 1.407 20 H CB 0.370 30.244 29.762 0.188 0.000 1.373 20 H HN 0.322 nan 8.280 nan 0.000 0.605 21 P HA 0.031 nan 4.420 nan 0.000 0.266 21 P C -0.338 177.168 177.300 0.343 0.000 1.195 21 P CA 0.750 63.969 63.100 0.199 0.000 0.768 21 P CB 0.339 32.116 31.700 0.128 0.000 0.838 22 H N -0.492 118.658 119.070 0.133 0.000 3.014 22 H HA 0.428 4.982 4.556 -0.004 0.000 0.337 22 H C -1.132 174.261 175.328 0.108 0.000 1.320 22 H CA -0.888 55.254 56.048 0.156 0.000 1.128 22 H CB 0.981 30.815 29.762 0.120 0.000 1.862 22 H HN 0.317 nan 8.280 nan 0.000 0.536 23 E N 0.696 121.030 120.200 0.224 0.000 2.319 23 E HA 0.145 4.493 4.350 -0.004 0.000 0.268 23 E C 0.207 176.982 176.600 0.291 0.000 1.050 23 E CA -0.407 56.075 56.400 0.136 0.000 0.878 23 E CB 2.270 32.035 29.700 0.108 0.000 1.066 23 E HN 0.522 nan 8.360 nan 0.000 0.406 24 Q N 0.772 120.632 119.800 0.100 0.000 1.738 24 Q HA 0.228 4.566 4.340 -0.004 0.000 0.471 24 Q C 0.087 176.194 176.000 0.177 0.000 0.931 24 Q CA -0.150 55.722 55.803 0.115 0.000 0.869 24 Q CB -0.164 28.491 28.738 -0.137 0.000 1.561 24 Q HN 0.597 nan 8.270 nan 0.000 0.400 25 A N 1.086 123.920 122.820 0.024 0.000 2.546 25 A HA 0.204 4.522 4.320 -0.004 0.000 0.243 25 A C -0.077 177.483 177.584 -0.040 0.000 1.063 25 A CA 0.656 52.692 52.037 -0.002 0.000 0.757 25 A CB 0.036 19.012 19.000 -0.040 0.000 0.991 25 A HN 0.292 nan 8.150 nan 0.000 0.503 26 T N 1.174 115.667 114.554 -0.102 0.000 2.900 26 T HA 0.384 4.731 4.350 -0.004 0.000 0.295 26 T C 0.990 175.613 174.700 -0.129 0.000 1.044 26 T CA -0.481 61.518 62.100 -0.169 0.000 0.995 26 T CB 1.435 70.070 68.868 -0.389 0.000 1.072 26 T HN 0.422 nan 8.240 nan 0.000 0.473 27 K N 1.446 121.783 120.400 -0.104 0.000 2.361 27 K HA 0.208 4.525 4.320 -0.004 0.000 0.196 27 K C 1.291 177.843 176.600 -0.079 0.000 1.039 27 K CA 0.535 56.776 56.287 -0.077 0.000 1.001 27 K CB -0.122 32.343 32.500 -0.059 0.000 0.795 27 K HN 0.867 nan 8.250 nan 0.000 0.495 28 S N 0.286 115.923 115.700 -0.105 0.000 2.568 28 S HA 0.381 4.849 4.470 -0.004 0.000 0.282 28 S C 0.829 175.379 174.600 -0.084 0.000 1.338 28 S CA -0.315 57.830 58.200 -0.092 0.000 1.045 28 S CB 1.082 64.219 63.200 -0.105 0.000 0.873 28 S HN 0.389 nan 8.310 nan 0.000 0.516 29 G N 1.144 109.914 108.800 -0.050 0.000 2.557 29 G HA2 0.572 4.529 3.960 -0.004 0.000 0.292 29 G HA3 0.572 4.529 3.960 -0.004 0.000 0.292 29 G C -2.917 171.972 174.900 -0.017 0.000 1.237 29 G CA -1.967 43.115 45.100 -0.029 0.000 0.978 29 G HN 0.613 nan 8.290 nan 0.000 0.498 30 P HA 0.232 nan 4.420 nan 0.000 0.268 30 P C -0.569 176.756 177.300 0.041 0.000 1.205 30 P CA 0.262 63.386 63.100 0.040 0.000 0.771 30 P CB 0.678 32.426 31.700 0.080 0.000 0.858 31 K N 0.834 121.257 120.400 0.039 0.000 2.444 31 K HA 0.526 4.843 4.320 -0.004 0.000 0.252 31 K C -1.105 175.473 176.600 -0.037 0.000 0.993 31 K CA -1.160 55.122 56.287 -0.010 0.000 0.847 31 K CB 1.893 34.375 32.500 -0.030 0.000 1.340 31 K HN 0.014 nan 8.250 nan 0.000 0.446 32 V N 2.501 122.279 119.914 -0.227 0.000 2.408 32 V HA 0.133 4.251 4.120 -0.004 0.000 0.267 32 V C -0.376 175.514 176.094 -0.339 0.000 1.047 32 V CA -0.646 61.423 62.300 -0.384 0.000 0.937 32 V CB 0.934 32.205 31.823 -0.921 0.000 0.999 32 V HN 0.401 nan 8.190 nan 0.000 0.472 33 V N 5.272 125.051 119.914 -0.226 0.000 2.350 33 V HA 0.344 4.462 4.120 -0.004 0.000 0.276 33 V C 0.228 176.092 176.094 -0.384 0.000 1.028 33 V CA -0.639 61.490 62.300 -0.284 0.000 0.860 33 V CB 1.136 32.846 31.823 -0.189 0.000 0.990 33 V HN 0.867 nan 8.190 nan 0.000 0.453 34 E N 4.278 124.206 120.200 -0.453 0.000 2.174 34 E HA 0.596 4.944 4.350 -0.004 0.000 0.282 34 E C -1.357 174.928 176.600 -0.525 0.000 0.992 34 E CA -0.217 55.989 56.400 -0.324 0.000 0.803 34 E CB 1.479 31.082 29.700 -0.161 0.000 1.090 34 E HN 0.551 nan 8.360 nan 0.000 0.396 35 F N 0.493 120.393 119.950 -0.082 0.000 2.577 35 F HA 0.426 4.951 4.527 -0.004 0.000 0.318 35 F C 0.374 176.155 175.800 -0.031 0.000 1.065 35 F CA -0.803 57.158 58.000 -0.064 0.000 0.929 35 F CB 2.386 41.344 39.000 -0.070 0.000 1.237 35 F HN 0.180 nan 8.300 nan 0.000 0.468 36 T N 3.092 117.757 114.554 0.186 0.000 2.886 36 T HA 0.747 5.094 4.350 -0.004 0.000 0.292 36 T C -0.997 173.778 174.700 0.126 0.000 1.012 36 T CA -0.508 61.667 62.100 0.126 0.000 0.982 36 T CB 0.768 69.683 68.868 0.078 0.000 1.018 36 T HN 0.569 nan 8.240 nan 0.000 0.451 37 M N 2.777 122.448 119.600 0.118 0.000 2.501 37 M HA 0.422 4.899 4.480 -0.004 0.000 0.293 37 M C -0.884 175.499 176.300 0.139 0.000 1.192 37 M CA -0.768 54.611 55.300 0.133 0.000 0.886 37 M CB 2.880 35.565 32.600 0.141 0.000 1.710 37 M HN 0.495 nan 8.290 nan 0.000 0.457 38 T N 3.009 117.636 114.554 0.121 0.000 2.786 38 T HA 0.569 4.917 4.350 -0.004 0.000 0.283 38 T C -0.154 174.571 174.700 0.042 0.000 0.992 38 T CA -0.522 61.625 62.100 0.078 0.000 0.954 38 T CB 0.752 69.652 68.868 0.053 0.000 0.934 38 T HN 0.428 nan 8.240 nan 0.000 0.440 39 I N 3.029 123.587 120.570 -0.020 0.000 2.618 39 I HA 0.177 4.345 4.170 -0.004 0.000 0.284 39 I C 0.812 176.839 176.117 -0.151 0.000 1.146 39 I CA 0.231 61.420 61.300 -0.185 0.000 1.425 39 I CB 0.438 38.220 38.000 -0.363 0.000 1.383 39 I HN 0.559 nan 8.210 nan 0.000 0.562 40 E N 6.566 126.656 120.200 -0.183 0.000 2.255 40 E HA 0.283 4.630 4.350 -0.004 0.000 0.256 40 E C -1.129 175.371 176.600 -0.165 0.000 0.887 40 E CA -0.634 55.689 56.400 -0.128 0.000 0.782 40 E CB 1.069 30.724 29.700 -0.074 0.000 1.214 40 E HN 0.532 nan 8.360 nan 0.000 0.417 41 E N 4.030 124.149 120.200 -0.134 0.000 2.289 41 E HA 0.241 4.589 4.350 -0.004 0.000 0.278 41 E C -0.697 175.853 176.600 -0.083 0.000 1.032 41 E CA -0.069 56.257 56.400 -0.124 0.000 0.854 41 E CB 1.047 30.704 29.700 -0.072 0.000 1.046 41 E HN 0.383 nan 8.360 nan 0.000 0.409 42 K N 1.455 121.802 120.400 -0.089 0.000 2.587 42 K HA 0.362 4.679 4.320 -0.004 0.000 0.276 42 K C -1.213 175.354 176.600 -0.055 0.000 0.956 42 K CA -1.092 55.159 56.287 -0.059 0.000 0.857 42 K CB 1.408 33.873 32.500 -0.058 0.000 1.431 42 K HN 0.114 nan 8.250 nan 0.000 0.420 43 K N 2.692 123.075 120.400 -0.028 0.000 2.339 43 K HA 0.256 4.573 4.320 -0.004 0.000 0.286 43 K C -0.737 175.839 176.600 -0.039 0.000 1.050 43 K CA -0.031 56.245 56.287 -0.018 0.000 0.956 43 K CB 0.585 33.091 32.500 0.009 0.000 0.990 43 K HN 0.556 nan 8.250 nan 0.000 0.475 44 M N 3.443 123.008 119.600 -0.057 0.000 2.465 44 M HA 0.272 4.750 4.480 -0.004 0.000 0.316 44 M C -0.815 175.436 176.300 -0.082 0.000 1.121 44 M CA -1.270 53.984 55.300 -0.075 0.000 0.934 44 M CB 2.166 34.703 32.600 -0.106 0.000 1.692 44 M HN 0.167 nan 8.290 nan 0.000 0.444 45 V N 3.651 123.520 119.914 -0.075 0.000 2.461 45 V HA 0.143 4.260 4.120 -0.004 0.000 0.275 45 V C 0.746 176.772 176.094 -0.112 0.000 1.047 45 V CA -0.040 62.210 62.300 -0.083 0.000 0.955 45 V CB 0.714 32.505 31.823 -0.054 0.000 0.988 45 V HN 0.885 nan 8.190 nan 0.000 0.471 46 I N 0.625 121.096 120.570 -0.165 0.000 4.154 46 I HA 0.476 4.643 4.170 -0.004 0.000 0.334 46 I C 0.203 176.210 176.117 -0.183 0.000 1.371 46 I CA -0.027 61.147 61.300 -0.210 0.000 1.110 46 I CB 0.437 38.242 38.000 -0.325 0.000 1.085 46 I HN 0.656 nan 8.210 nan 0.000 0.398 47 D N -0.541 119.784 120.400 -0.125 0.000 2.677 47 D HA 0.318 4.955 4.640 -0.004 0.000 0.298 47 D C 0.297 176.589 176.300 -0.014 0.000 1.250 47 D CA 0.142 54.118 54.000 -0.040 0.000 0.888 47 D CB 0.570 41.397 40.800 0.045 0.000 1.397 47 D HN -0.099 nan 8.370 nan 0.000 0.461 48 D N -1.361 119.046 120.400 0.012 0.000 2.355 48 D HA 0.008 4.646 4.640 -0.004 0.000 0.218 48 D C 1.098 177.412 176.300 0.023 0.000 1.004 48 D CA 0.990 54.998 54.000 0.013 0.000 0.880 48 D CB -0.433 40.376 40.800 0.016 0.000 0.911 48 D HN 0.482 nan 8.370 nan 0.000 0.528 49 K N -1.756 118.667 120.400 0.039 0.000 2.440 49 K HA 0.438 4.755 4.320 -0.004 0.000 0.206 49 K C 1.378 178.005 176.600 0.045 0.000 1.025 49 K CA 0.359 56.676 56.287 0.050 0.000 1.135 49 K CB 0.255 32.802 32.500 0.079 0.000 0.856 49 K HN 0.339 nan 8.250 nan 0.000 0.502 50 G N 0.978 109.790 108.800 0.020 0.000 2.148 50 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.254 50 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.254 50 G C 0.024 174.924 174.900 0.000 0.000 0.981 50 G CA 0.373 45.477 45.100 0.007 0.000 0.670 50 G HN 0.406 nan 8.290 nan 0.000 0.528 51 T N 1.793 116.341 114.554 -0.010 0.000 2.928 51 T HA 0.474 4.821 4.350 -0.004 0.000 0.305 51 T C 0.921 175.552 174.700 -0.115 0.000 1.035 51 T CA 0.941 63.007 62.100 -0.057 0.000 1.145 51 T CB 1.158 69.918 68.868 -0.179 0.000 0.963 51 T HN 0.985 nan 8.240 nan 0.000 0.545 52 T N 0.920 115.427 114.554 -0.077 0.000 2.918 52 T HA 0.695 5.043 4.350 -0.004 0.000 0.286 52 T C -0.754 173.909 174.700 -0.062 0.000 1.026 52 T CA -1.097 60.962 62.100 -0.068 0.000 1.031 52 T CB 1.383 70.242 68.868 -0.015 0.000 1.046 52 T HN 0.363 nan 8.240 nan 0.000 0.479 53 L N 1.540 122.725 121.223 -0.063 0.000 2.362 53 L HA 0.461 4.799 4.340 -0.004 0.000 0.275 53 L C -0.346 176.526 176.870 0.004 0.000 0.998 53 L CA -0.507 54.314 54.840 -0.031 0.000 0.820 53 L CB 2.000 43.998 42.059 -0.101 0.000 1.270 53 L HN 0.625 nan 8.230 nan 0.000 0.415 54 Q N 4.362 124.203 119.800 0.068 0.000 2.431 54 Q HA 0.408 4.746 4.340 -0.004 0.000 0.234 54 Q C -0.269 175.708 176.000 -0.039 0.000 1.203 54 Q CA 0.077 55.910 55.803 0.049 0.000 0.902 54 Q CB 0.791 29.603 28.738 0.123 0.000 1.455 54 Q HN 0.766 nan 8.270 nan 0.000 0.515 55 A N 3.412 126.176 122.820 -0.094 0.000 2.269 55 A HA 0.801 5.118 4.320 -0.004 0.000 0.319 55 A C -0.140 177.308 177.584 -0.226 0.000 1.110 55 A CA -0.456 51.479 52.037 -0.169 0.000 0.847 55 A CB 0.951 19.848 19.000 -0.171 0.000 1.161 55 A HN 0.697 nan 8.150 nan 0.000 0.497 56 M N 1.390 120.816 119.600 -0.290 0.000 2.267 56 M HA 0.415 4.893 4.480 -0.004 0.000 0.289 56 M C -0.629 175.468 176.300 -0.337 0.000 1.043 56 M CA -0.285 54.807 55.300 -0.347 0.000 0.928 56 M CB 2.594 34.919 32.600 -0.459 0.000 1.613 56 M HN 0.896 nan 8.290 nan 0.000 0.450 57 T N -0.676 113.671 114.554 -0.345 0.000 2.906 57 T HA 0.698 5.046 4.350 -0.004 0.000 0.295 57 T C -0.906 173.594 174.700 -0.334 0.000 1.061 57 T CA -0.669 61.268 62.100 -0.271 0.000 1.000 57 T CB 1.191 69.968 68.868 -0.153 0.000 1.103 57 T HN 0.284 nan 8.240 nan 0.000 0.486 58 F N 2.418 122.342 119.950 -0.044 0.000 2.424 58 F HA 0.412 4.936 4.527 -0.004 0.000 0.356 58 F C 1.301 177.109 175.800 0.014 0.000 1.110 58 F CA -0.248 57.757 58.000 0.008 0.000 1.161 58 F CB 0.339 39.415 39.000 0.126 0.000 1.115 58 F HN 0.741 nan 8.300 nan 0.000 0.507 59 N N 2.131 120.927 118.700 0.160 0.000 2.741 59 N HA -0.207 4.531 4.740 -0.004 0.000 0.251 59 N C 1.012 176.556 175.510 0.056 0.000 1.112 59 N CA 1.343 54.457 53.050 0.107 0.000 0.750 59 N CB -1.203 37.367 38.487 0.138 0.000 1.119 59 N HN 1.085 nan 8.380 nan 0.000 0.561 60 G N -2.248 106.559 108.800 0.011 0.000 2.159 60 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.256 60 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.256 60 G C -0.008 174.877 174.900 -0.026 0.000 0.977 60 G CA 1.081 46.169 45.100 -0.019 0.000 0.652 60 G HN 1.506 nan 8.290 nan 0.000 0.531 61 S N -0.977 114.719 115.700 -0.007 0.000 2.568 61 S HA 0.848 5.316 4.470 -0.004 0.000 0.293 61 S C -0.503 174.057 174.600 -0.067 0.000 1.089 61 S CA -0.865 57.320 58.200 -0.025 0.000 0.945 61 S CB 2.194 65.409 63.200 0.025 0.000 1.077 61 S HN 0.393 nan 8.310 nan 0.000 0.485 62 M N 3.090 122.593 119.600 -0.161 0.000 2.114 62 M HA 0.450 4.927 4.480 -0.004 0.000 0.332 62 M C -2.486 173.762 176.300 -0.087 0.000 1.014 62 M CA -2.083 53.015 55.300 -0.338 0.000 0.956 62 M CB 2.120 34.211 32.600 -0.849 0.000 1.551 62 M HN 0.536 nan 8.290 nan 0.000 0.427 63 P HA 0.155 nan 4.420 nan 0.000 0.275 63 P C 0.134 177.520 177.300 0.144 0.000 1.266 63 P CA -0.185 63.088 63.100 0.289 0.000 0.793 63 P CB 0.367 32.217 31.700 0.250 0.000 1.074 64 G N 0.280 109.189 108.800 0.182 0.000 2.699 64 G HA2 0.270 4.227 3.960 -0.004 0.000 0.246 64 G HA3 0.270 4.227 3.960 -0.004 0.000 0.246 64 G C -2.254 172.764 174.900 0.196 0.000 1.219 64 G CA -0.877 44.373 45.100 0.249 0.000 0.866 64 G HN 0.426 nan 8.290 nan 0.000 0.572 65 P HA 0.143 nan 4.420 nan 0.000 0.272 65 P C -0.085 177.329 177.300 0.189 0.000 1.223 65 P CA -0.064 63.141 63.100 0.174 0.000 0.784 65 P CB 0.661 32.463 31.700 0.169 0.000 0.923 66 T N 2.976 117.612 114.554 0.138 0.000 2.794 66 T HA 0.283 4.631 4.350 -0.004 0.000 0.296 66 T C 0.230 174.990 174.700 0.100 0.000 0.949 66 T CA 0.048 62.211 62.100 0.105 0.000 1.101 66 T CB -0.184 68.700 68.868 0.026 0.000 0.905 66 T HN 0.139 nan 8.240 nan 0.000 0.516 67 L N 4.432 125.668 121.223 0.022 0.000 2.275 67 L HA 0.488 4.826 4.340 -0.004 0.000 0.288 67 L C -0.235 176.628 176.870 -0.011 0.000 1.046 67 L CA -0.308 54.450 54.840 -0.136 0.000 0.805 67 L CB 1.495 43.129 42.059 -0.709 0.000 1.193 67 L HN 0.376 nan 8.230 nan 0.000 0.426 68 V N 4.485 124.536 119.914 0.228 0.000 2.409 68 V HA 0.754 4.871 4.120 -0.004 0.000 0.291 68 V C -0.037 176.173 176.094 0.193 0.000 1.020 68 V CA -0.677 61.617 62.300 -0.010 0.000 0.848 68 V CB 1.774 33.278 31.823 -0.531 0.000 0.990 68 V HN 0.571 nan 8.190 nan 0.000 0.430 69 V N 1.817 121.761 119.914 0.050 0.000 3.156 69 V HA 0.735 4.852 4.120 -0.004 0.000 0.311 69 V C -0.884 175.139 176.094 -0.118 0.000 1.208 69 V CA -0.932 61.411 62.300 0.072 0.000 1.063 69 V CB 2.178 34.058 31.823 0.096 0.000 1.098 69 V HN 0.816 nan 8.190 nan 0.000 0.452 70 H N -0.271 118.831 119.070 0.053 0.000 2.533 70 H HA 0.531 5.085 4.556 -0.004 0.000 0.343 70 H C -0.166 175.167 175.328 0.010 0.000 1.160 70 H CA -0.236 55.836 56.048 0.039 0.000 1.218 70 H CB 1.295 31.076 29.762 0.031 0.000 1.566 70 H HN 0.921 nan 8.280 nan 0.000 0.522 71 E N 1.009 121.286 120.200 0.128 0.000 2.558 71 E HA 0.061 4.408 4.350 -0.004 0.000 0.255 71 E C 0.640 177.251 176.600 0.019 0.000 0.968 71 E CA 1.088 57.523 56.400 0.059 0.000 0.939 71 E CB -0.036 29.709 29.700 0.075 0.000 0.921 71 E HN 0.941 nan 8.360 nan 0.000 0.477 72 G N 4.088 112.848 108.800 -0.066 0.000 2.234 72 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.235 72 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.235 72 G C 0.036 174.832 174.900 -0.174 0.000 0.997 72 G CA 0.112 45.143 45.100 -0.115 0.000 0.623 72 G HN 0.643 nan 8.290 nan 0.000 0.514 73 D N -0.077 120.259 120.400 -0.106 0.000 2.361 73 D HA 0.486 5.124 4.640 -0.004 0.000 0.239 73 D C 0.012 176.142 176.300 -0.284 0.000 1.200 73 D CA 0.460 54.416 54.000 -0.073 0.000 0.915 73 D CB 0.223 41.021 40.800 -0.003 0.000 1.170 73 D HN 0.244 nan 8.370 nan 0.000 0.444 74 Y N -0.632 119.552 120.300 -0.192 0.000 2.352 74 Y HA 0.346 4.893 4.550 -0.004 0.000 0.339 74 Y C 0.117 175.783 175.900 -0.390 0.000 0.992 74 Y CA -0.945 56.974 58.100 -0.302 0.000 1.100 74 Y CB 1.433 39.740 38.460 -0.254 0.000 1.192 74 Y HN -0.071 nan 8.280 nan 0.000 0.458 75 V N 3.867 123.435 119.914 -0.575 0.000 2.432 75 V HA 0.255 4.372 4.120 -0.004 0.000 0.275 75 V C -0.316 175.493 176.094 -0.476 0.000 1.043 75 V CA -0.618 61.319 62.300 -0.605 0.000 0.925 75 V CB 1.220 32.303 31.823 -1.233 0.000 0.985 75 V HN 0.744 nan 8.190 nan 0.000 0.466 76 Q N 4.279 123.970 119.800 -0.182 0.000 2.401 76 Q HA 0.537 4.874 4.340 -0.004 0.000 0.260 76 Q C -1.351 174.658 176.000 0.014 0.000 1.034 76 Q CA -0.630 55.112 55.803 -0.101 0.000 0.737 76 Q CB 1.536 30.217 28.738 -0.096 0.000 1.227 76 Q HN 0.726 nan 8.270 nan 0.000 0.488 77 L N 3.139 124.376 121.223 0.024 0.000 2.282 77 L HA 0.552 4.889 4.340 -0.004 0.000 0.288 77 L C -0.861 176.068 176.870 0.097 0.000 1.033 77 L CA 0.213 55.113 54.840 0.100 0.000 0.807 77 L CB 1.985 44.111 42.059 0.112 0.000 1.209 77 L HN 0.454 nan 8.230 nan 0.000 0.423 78 T N 6.426 121.039 114.554 0.098 0.000 2.733 78 T HA 0.450 4.797 4.350 -0.004 0.000 0.294 78 T C -0.634 174.129 174.700 0.105 0.000 0.956 78 T CA -0.095 62.059 62.100 0.088 0.000 0.987 78 T CB 0.625 69.533 68.868 0.067 0.000 0.920 78 T HN 0.460 nan 8.240 nan 0.000 0.470 79 L N 6.011 127.303 121.223 0.115 0.000 2.287 79 L HA 0.635 4.972 4.340 -0.004 0.000 0.287 79 L C -0.920 176.019 176.870 0.115 0.000 1.022 79 L CA -0.459 54.464 54.840 0.138 0.000 0.814 79 L CB 1.128 43.291 42.059 0.173 0.000 1.217 79 L HN 0.395 nan 8.230 nan 0.000 0.420 80 V N 4.797 124.775 119.914 0.106 0.000 2.384 80 V HA 0.466 4.583 4.120 -0.004 0.000 0.287 80 V C -0.348 175.789 176.094 0.072 0.000 1.020 80 V CA -0.667 61.681 62.300 0.080 0.000 0.850 80 V CB 1.480 33.342 31.823 0.065 0.000 0.987 80 V HN 0.771 nan 8.190 nan 0.000 0.436 81 N N 6.553 125.298 118.700 0.075 0.000 2.707 81 N HA 0.431 5.168 4.740 -0.004 0.000 0.235 81 N C -2.840 172.709 175.510 0.064 0.000 1.028 81 N CA -2.065 51.034 53.050 0.081 0.000 0.906 81 N CB 1.579 40.148 38.487 0.137 0.000 1.131 81 N HN 0.281 nan 8.380 nan 0.000 0.509 82 P HA 0.060 nan 4.420 nan 0.000 0.268 82 P C 0.235 177.557 177.300 0.037 0.000 1.208 82 P CA -0.063 63.058 63.100 0.035 0.000 0.777 82 P CB 0.676 32.390 31.700 0.023 0.000 0.875 83 A N 1.926 124.763 122.820 0.030 0.000 2.125 83 A HA -0.144 4.174 4.320 -0.004 0.000 0.219 83 A C 1.722 179.320 177.584 0.024 0.000 1.156 83 A CA 2.081 54.134 52.037 0.027 0.000 0.671 83 A CB -1.665 17.348 19.000 0.021 0.000 0.794 83 A HN 0.645 nan 8.150 nan 0.000 0.459 84 T N -1.874 112.693 114.554 0.022 0.000 3.072 84 T HA 0.004 4.351 4.350 -0.004 0.000 0.266 84 T C 0.724 175.437 174.700 0.022 0.000 1.127 84 T CA 0.249 62.360 62.100 0.019 0.000 1.107 84 T CB -0.360 68.516 68.868 0.013 0.000 0.910 84 T HN 0.313 nan 8.240 nan 0.000 0.513 85 N N 1.010 119.729 118.700 0.032 0.000 2.483 85 N HA 0.582 5.320 4.740 -0.004 0.000 0.269 85 N C 0.988 176.525 175.510 0.046 0.000 1.209 85 N CA 0.167 53.247 53.050 0.049 0.000 0.969 85 N CB 1.347 39.891 38.487 0.094 0.000 1.173 85 N HN 0.279 nan 8.380 nan 0.000 0.475 86 A N 0.618 123.465 122.820 0.046 0.000 2.085 86 A HA 0.222 4.539 4.320 -0.004 0.000 0.208 86 A C 0.458 178.045 177.584 0.004 0.000 1.191 86 A CA 0.639 52.693 52.037 0.028 0.000 0.799 86 A CB 0.201 19.223 19.000 0.036 0.000 0.877 86 A HN 0.473 nan 8.150 nan 0.000 0.473 87 M N 0.511 120.095 119.600 -0.027 0.000 2.578 87 M HA 0.415 4.893 4.480 -0.004 0.000 0.321 87 M C -2.856 173.242 176.300 -0.337 0.000 1.182 87 M CA -2.820 52.383 55.300 -0.162 0.000 0.965 87 M CB 1.043 33.507 32.600 -0.226 0.000 1.694 87 M HN -0.087 nan 8.290 nan 0.000 0.461 88 P HA 0.333 nan 4.420 nan 0.000 0.277 88 P C -1.037 175.952 177.300 -0.517 0.000 1.240 88 P CA 0.135 63.072 63.100 -0.270 0.000 0.798 88 P CB 0.968 32.587 31.700 -0.135 0.000 0.979 89 H N 0.502 119.578 119.070 0.009 0.000 2.943 89 H HA 0.473 5.027 4.556 -0.004 0.000 0.323 89 H C -0.010 175.328 175.328 0.018 0.000 1.296 89 H CA -0.310 55.736 56.048 -0.004 0.000 1.155 89 H CB 2.092 31.851 29.762 -0.005 0.000 1.882 89 H HN 0.553 nan 8.280 nan 0.000 0.553 90 N N -0.975 117.844 118.700 0.198 0.000 3.449 90 N HA 0.406 5.144 4.740 -0.004 0.000 0.312 90 N C -1.851 173.797 175.510 0.230 0.000 1.557 90 N CA -0.713 52.437 53.050 0.167 0.000 0.864 90 N CB 1.795 40.337 38.487 0.092 0.000 1.799 90 N HN 0.359 nan 8.380 nan 0.000 0.554 91 V N -0.355 119.653 119.914 0.156 0.000 2.733 91 V HA 0.510 4.628 4.120 -0.004 0.000 0.306 91 V C -1.828 174.236 176.094 -0.049 0.000 1.084 91 V CA -0.553 61.786 62.300 0.066 0.000 0.905 91 V CB 1.705 33.510 31.823 -0.030 0.000 1.010 91 V HN 0.902 nan 8.190 nan 0.000 0.424 92 D N 5.740 126.011 120.400 -0.215 0.000 2.414 92 D HA 0.356 4.994 4.640 -0.004 0.000 0.232 92 D C -1.058 175.033 176.300 -0.348 0.000 1.070 92 D CA -0.161 53.691 54.000 -0.246 0.000 0.839 92 D CB 0.838 41.419 40.800 -0.364 0.000 1.079 92 D HN 0.293 nan 8.370 nan 0.000 0.521 93 F N 2.988 122.795 119.950 -0.237 0.000 2.404 93 F HA 0.236 4.761 4.527 -0.004 0.000 0.358 93 F C 1.923 177.619 175.800 -0.173 0.000 1.120 93 F CA -0.444 57.400 58.000 -0.261 0.000 1.144 93 F CB 1.025 39.658 39.000 -0.612 0.000 1.133 93 F HN 0.512 nan 8.300 nan 0.000 0.495 94 H N 2.148 121.203 119.070 -0.025 0.000 2.518 94 H HA -0.093 4.461 4.556 -0.004 0.000 0.289 94 H C 2.042 177.294 175.328 -0.127 0.000 1.051 94 H CA 0.518 56.583 56.048 0.029 0.000 1.280 94 H CB 0.346 30.227 29.762 0.199 0.000 1.380 94 H HN 0.903 nan 8.280 nan 0.000 0.566 95 G N 0.148 108.781 108.800 -0.277 0.000 2.744 95 G HA2 0.182 4.140 3.960 -0.004 0.000 0.211 95 G HA3 0.182 4.140 3.960 -0.004 0.000 0.211 95 G C 0.449 174.964 174.900 -0.641 0.000 1.143 95 G CA 0.392 44.854 45.100 -1.063 0.000 0.788 95 G HN 0.332 nan 8.290 nan 0.000 0.534 96 A N -0.530 121.941 122.820 -0.581 0.000 2.311 96 A HA 0.746 5.064 4.320 -0.004 0.000 0.334 96 A C -0.286 177.119 177.584 -0.299 0.000 1.139 96 A CA -0.350 51.303 52.037 -0.640 0.000 0.830 96 A CB 1.207 19.459 19.000 -1.248 0.000 1.234 96 A HN 0.030 nan 8.150 nan 0.000 0.483 97 T N 0.933 115.378 114.554 -0.183 0.000 2.791 97 T HA 0.668 5.015 4.350 -0.004 0.000 0.288 97 T C 0.160 174.824 174.700 -0.060 0.000 0.999 97 T CA 0.630 62.673 62.100 -0.094 0.000 0.952 97 T CB 0.736 69.573 68.868 -0.051 0.000 0.938 97 T HN 2.178 nan 8.240 nan 0.000 0.444 98 G N 2.063 110.831 108.800 -0.053 0.000 2.555 98 G HA2 0.399 4.356 3.960 -0.004 0.000 0.686 98 G HA3 0.399 4.356 3.960 -0.004 0.000 0.686 98 G C 0.194 175.077 174.900 -0.027 0.000 1.275 98 G CA -0.286 44.798 45.100 -0.028 0.000 0.871 98 G HN 1.744 nan 8.290 nan 0.000 0.603 99 A N -0.758 122.056 122.820 -0.010 0.000 2.704 99 A HA 0.089 4.406 4.320 -0.004 0.000 0.299 99 A C 1.411 178.992 177.584 -0.006 0.000 1.507 99 A CA 1.623 53.660 52.037 -0.001 0.000 0.776 99 A CB -1.942 17.063 19.000 0.010 0.000 1.027 99 A HN 2.560 nan 8.150 nan 0.000 0.475 100 L N -3.985 117.231 121.223 -0.011 0.000 3.678 100 L HA -0.265 4.073 4.340 -0.004 0.000 0.425 100 L C 1.591 178.446 176.870 -0.027 0.000 1.240 100 L CA 0.794 55.627 54.840 -0.011 0.000 0.876 100 L CB -2.033 40.030 42.059 0.006 0.000 1.766 100 L HN 2.332 nan 8.230 nan 0.000 0.917 101 G N -1.650 107.118 108.800 -0.053 0.000 2.162 101 G HA2 0.010 3.968 3.960 -0.004 0.000 0.260 101 G HA3 0.010 3.968 3.960 -0.004 0.000 0.260 101 G C 1.124 175.980 174.900 -0.074 0.000 0.976 101 G CA 0.693 45.740 45.100 -0.089 0.000 0.655 101 G HN 1.870 nan 8.290 nan 0.000 0.533 102 G N -1.452 107.331 108.800 -0.028 0.000 2.231 102 G HA2 0.179 4.137 3.960 -0.004 0.000 0.206 102 G HA3 0.179 4.137 3.960 -0.004 0.000 0.206 102 G C 1.610 176.540 174.900 0.050 0.000 0.996 102 G CA 1.180 46.298 45.100 0.030 0.000 0.645 102 G HN 1.948 nan 8.290 nan 0.000 0.498 103 A N 0.590 123.425 122.820 0.025 0.000 1.940 103 A HA 0.043 4.360 4.320 -0.004 0.000 0.219 103 A C 2.008 179.613 177.584 0.036 0.000 1.176 103 A CA 2.478 54.533 52.037 0.031 0.000 0.631 103 A CB -0.437 18.572 19.000 0.016 0.000 0.814 103 A HN 0.491 nan 8.150 nan 0.000 0.446 104 K N -0.644 119.773 120.400 0.028 0.000 2.360 104 K HA 0.019 4.337 4.320 -0.004 0.000 0.201 104 K C 1.059 177.679 176.600 0.033 0.000 1.046 104 K CA 0.937 57.239 56.287 0.026 0.000 0.945 104 K CB -0.174 32.338 32.500 0.020 0.000 0.750 104 K HN 0.549 nan 8.250 nan 0.000 0.464 105 L N -0.310 120.940 121.223 0.044 0.000 2.693 105 L HA 0.086 4.423 4.340 -0.004 0.000 0.235 105 L C 0.923 177.832 176.870 0.064 0.000 1.127 105 L CA 0.213 55.083 54.840 0.051 0.000 0.914 105 L CB 0.808 42.901 42.059 0.056 0.000 1.193 105 L HN 0.102 nan 8.230 nan 0.000 0.502 106 T N -5.091 109.506 114.554 0.072 0.000 3.288 106 T HA 0.213 4.561 4.350 -0.004 0.000 0.293 106 T C 0.458 175.208 174.700 0.083 0.000 1.008 106 T CA -0.510 61.644 62.100 0.090 0.000 0.929 106 T CB -0.286 68.655 68.868 0.123 0.000 1.152 106 T HN -0.054 nan 8.240 nan 0.000 0.517 107 N N 3.267 122.002 118.700 0.059 0.000 2.416 107 N HA 0.240 4.978 4.740 -0.004 0.000 0.271 107 N C -0.185 175.354 175.510 0.048 0.000 1.245 107 N CA 0.160 53.236 53.050 0.045 0.000 0.940 107 N CB 1.333 39.834 38.487 0.023 0.000 1.175 107 N HN 0.525 nan 8.380 nan 0.000 0.483 108 V N 0.673 120.625 119.914 0.063 0.000 2.378 108 V HA 0.446 4.563 4.120 -0.004 0.000 0.288 108 V C 0.234 176.359 176.094 0.052 0.000 1.016 108 V CA -1.271 61.068 62.300 0.066 0.000 0.840 108 V CB 1.405 33.284 31.823 0.093 0.000 0.994 108 V HN 0.315 nan 8.190 nan 0.000 0.431 109 N N 4.531 123.249 118.700 0.031 0.000 2.424 109 N HA 0.386 5.124 4.740 -0.004 0.000 0.257 109 N C -2.672 172.861 175.510 0.038 0.000 1.250 109 N CA -1.360 51.700 53.050 0.017 0.000 0.946 109 N CB 0.696 39.188 38.487 0.008 0.000 1.175 109 N HN 0.436 nan 8.380 nan 0.000 0.477 110 P HA 0.036 nan 4.420 nan 0.000 0.262 110 P C 0.724 178.046 177.300 0.036 0.000 1.182 110 P CA 0.786 63.913 63.100 0.046 0.000 0.761 110 P CB 0.234 31.955 31.700 0.035 0.000 0.795 111 G N 1.410 110.233 108.800 0.039 0.000 2.176 111 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.253 111 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.253 111 G C -0.067 174.853 174.900 0.034 0.000 0.979 111 G CA -0.228 44.891 45.100 0.032 0.000 0.641 111 G HN 0.552 nan 8.290 nan 0.000 0.530 112 E N -0.210 120.015 120.200 0.042 0.000 2.320 112 E HA 0.645 4.993 4.350 -0.004 0.000 0.264 112 E C 0.069 176.701 176.600 0.054 0.000 0.923 112 E CA -0.730 55.696 56.400 0.043 0.000 0.796 112 E CB 1.403 31.127 29.700 0.041 0.000 1.262 112 E HN 0.549 nan 8.360 nan 0.000 0.428 113 Q N -0.120 119.711 119.800 0.052 0.000 2.501 113 Q HA 0.852 5.190 4.340 -0.004 0.000 0.288 113 Q C -1.748 174.288 176.000 0.060 0.000 1.051 113 Q CA -1.166 54.674 55.803 0.061 0.000 0.788 113 Q CB 2.232 31.004 28.738 0.056 0.000 1.469 113 Q HN 0.470 nan 8.270 nan 0.000 0.416 114 A N 0.620 123.482 122.820 0.071 0.000 2.587 114 A HA 0.782 5.100 4.320 -0.004 0.000 0.293 114 A C -1.213 176.416 177.584 0.075 0.000 1.087 114 A CA -0.632 51.446 52.037 0.068 0.000 0.692 114 A CB 2.346 21.390 19.000 0.073 0.000 1.291 114 A HN 0.616 nan 8.150 nan 0.000 0.407 115 T N 1.415 116.009 114.554 0.065 0.000 2.812 115 T HA 0.570 4.917 4.350 -0.004 0.000 0.282 115 T C -1.038 173.703 174.700 0.069 0.000 0.990 115 T CA -0.179 61.960 62.100 0.065 0.000 0.960 115 T CB 0.987 69.883 68.868 0.047 0.000 0.948 115 T HN 0.760 nan 8.240 nan 0.000 0.438 116 L N 3.088 124.361 121.223 0.083 0.000 2.346 116 L HA 0.731 5.069 4.340 -0.004 0.000 0.276 116 L C -0.402 176.507 176.870 0.066 0.000 1.006 116 L CA -0.632 54.268 54.840 0.099 0.000 0.817 116 L CB 1.542 43.697 42.059 0.159 0.000 1.272 116 L HN 0.532 nan 8.230 nan 0.000 0.421 117 R N 4.152 124.692 120.500 0.066 0.000 2.562 117 R HA 0.709 5.046 4.340 -0.004 0.000 0.298 117 R C -1.795 174.577 176.300 0.118 0.000 0.961 117 R CA -0.550 55.555 56.100 0.008 0.000 0.881 117 R CB 1.332 31.627 30.300 -0.007 0.000 1.159 117 R HN 0.681 nan 8.270 nan 0.000 0.450 118 F N 0.191 120.113 119.950 -0.046 0.000 2.645 118 F HA 0.476 5.001 4.527 -0.004 0.000 0.310 118 F C -1.289 174.455 175.800 -0.093 0.000 1.102 118 F CA -1.273 56.691 58.000 -0.060 0.000 0.952 118 F CB 1.232 40.139 39.000 -0.154 0.000 1.326 118 F HN 0.264 nan 8.300 nan 0.000 0.456 119 K N 1.963 122.374 120.400 0.018 0.000 2.312 119 K HA 0.654 4.971 4.320 -0.004 0.000 0.287 119 K C -0.326 176.164 176.600 -0.184 0.000 1.062 119 K CA -0.419 55.627 56.287 -0.402 0.000 0.934 119 K CB 1.125 33.375 32.500 -0.417 0.000 1.027 119 K HN 0.913 nan 8.250 nan 0.000 0.478 120 A N 4.802 127.431 122.820 -0.319 0.000 3.056 120 A HA 0.059 4.376 4.320 -0.004 0.000 0.274 120 A C 0.169 177.665 177.584 -0.146 0.000 1.661 120 A CA -0.434 51.508 52.037 -0.159 0.000 1.363 120 A CB -0.370 18.527 19.000 -0.172 0.000 1.139 120 A HN 0.870 nan 8.150 nan 0.000 0.598 121 D N 0.201 120.526 120.400 -0.124 0.000 2.339 121 D HA 0.031 4.669 4.640 -0.004 0.000 0.217 121 D C 0.369 176.659 176.300 -0.016 0.000 1.050 121 D CA 0.240 54.188 54.000 -0.086 0.000 0.856 121 D CB 0.118 40.866 40.800 -0.087 0.000 0.922 121 D HN 0.469 nan 8.370 nan 0.000 0.518 122 R N 0.221 120.726 120.500 0.008 0.000 2.532 122 R HA 0.404 4.741 4.340 -0.004 0.000 0.297 122 R C -0.517 175.933 176.300 0.250 0.000 0.984 122 R CA -0.620 55.555 56.100 0.125 0.000 0.884 122 R CB 1.995 32.403 30.300 0.180 0.000 1.182 122 R HN 0.068 nan 8.270 nan 0.000 0.442 123 S N 1.081 116.908 115.700 0.211 0.000 2.580 123 S HA 0.821 5.288 4.470 -0.004 0.000 0.274 123 S C 0.443 175.072 174.600 0.048 0.000 1.329 123 S CA 0.155 58.488 58.200 0.222 0.000 1.036 123 S CB 1.579 64.912 63.200 0.221 0.000 0.919 123 S HN 0.900 nan 8.310 nan 0.000 0.515 124 G N 1.109 109.814 108.800 -0.158 0.000 2.368 124 G HA2 0.364 4.322 3.960 -0.004 0.000 0.302 124 G HA3 0.364 4.322 3.960 -0.004 0.000 0.302 124 G C -0.683 173.764 174.900 -0.754 0.000 1.329 124 G CA -0.401 44.039 45.100 -1.100 0.000 0.935 124 G HN 1.383 nan 8.290 nan 0.000 0.590 125 T N -1.328 112.679 114.554 -0.912 0.000 2.806 125 T HA 0.728 5.075 4.350 -0.004 0.000 0.290 125 T C -0.777 173.633 174.700 -0.483 0.000 0.966 125 T CA -0.358 61.502 62.100 -0.399 0.000 1.060 125 T CB 0.971 69.682 68.868 -0.262 0.000 0.927 125 T HN 0.588 nan 8.240 nan 0.000 0.485 126 F N 1.347 121.258 119.950 -0.065 0.000 2.556 126 F HA 0.489 5.014 4.527 -0.004 0.000 0.314 126 F C 0.076 175.847 175.800 -0.049 0.000 1.106 126 F CA -1.380 56.616 58.000 -0.006 0.000 0.911 126 F CB 1.876 40.920 39.000 0.072 0.000 1.190 126 F HN 0.363 nan 8.300 nan 0.000 0.448 127 V N 3.567 123.490 119.914 0.017 0.000 2.655 127 V HA -0.005 4.113 4.120 -0.004 0.000 0.300 127 V C -0.533 175.370 176.094 -0.317 0.000 1.044 127 V CA -0.037 62.103 62.300 -0.266 0.000 1.095 127 V CB 0.073 31.634 31.823 -0.438 0.000 0.952 127 V HN 0.634 nan 8.190 nan 0.000 0.485 128 Y N 3.545 123.626 120.300 -0.365 0.000 2.468 128 Y HA 0.862 5.410 4.550 -0.004 0.000 0.342 128 Y C -0.371 175.293 175.900 -0.395 0.000 1.021 128 Y CA -1.308 56.422 58.100 -0.615 0.000 1.079 128 Y CB 1.334 39.100 38.460 -1.158 0.000 1.226 128 Y HN 0.853 nan 8.280 nan 0.000 0.460 129 H N 0.043 119.001 119.070 -0.186 0.000 3.014 129 H HA 0.492 5.046 4.556 -0.004 0.000 0.337 129 H C -1.452 174.007 175.328 0.218 0.000 1.320 129 H CA -1.583 54.494 56.048 0.048 0.000 1.128 129 H CB 0.740 30.498 29.762 -0.007 0.000 1.862 129 H HN 1.108 nan 8.280 nan 0.000 0.536 130 C N 1.629 121.250 119.300 0.536 0.000 2.652 130 C HA 0.747 5.204 4.460 -0.004 0.000 0.412 130 C C 0.728 175.923 174.990 0.342 0.000 1.294 130 C CA 0.654 59.900 59.018 0.379 0.000 2.127 130 C CB -1.106 26.801 27.740 0.278 0.000 2.691 130 C HN 0.937 nan 8.230 nan 0.000 0.615 131 A N 6.741 129.666 122.820 0.175 0.000 3.409 131 A HA 0.528 4.846 4.320 -0.004 0.000 0.282 131 A C -2.888 174.705 177.584 0.014 0.000 1.064 131 A CA -0.726 51.396 52.037 0.142 0.000 0.889 131 A CB 0.196 19.311 19.000 0.192 0.000 1.251 131 A HN 0.728 nan 8.150 nan 0.000 0.538 132 P HA 0.207 nan 4.420 nan 0.000 0.276 132 P C -0.027 177.224 177.300 -0.081 0.000 1.235 132 P CA -0.055 62.948 63.100 -0.161 0.000 0.772 132 P CB 0.649 32.107 31.700 -0.403 0.000 0.871 133 E N 2.292 122.470 120.200 -0.037 0.000 2.608 133 E HA 0.095 4.443 4.350 -0.004 0.000 0.259 133 E C 1.207 177.808 176.600 0.001 0.000 0.951 133 E CA 1.129 57.526 56.400 -0.005 0.000 0.945 133 E CB -0.415 29.284 29.700 -0.002 0.000 0.916 133 E HN 0.791 nan 8.360 nan 0.000 0.477 134 G N 3.962 112.779 108.800 0.029 0.000 2.212 134 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.266 134 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.266 134 G C 0.559 175.518 174.900 0.097 0.000 0.978 134 G CA 0.764 45.893 45.100 0.048 0.000 0.632 134 G HN 0.632 nan 8.290 nan 0.000 0.537 135 M N -1.003 118.663 119.600 0.111 0.000 3.017 135 M HA 0.588 5.066 4.480 -0.004 0.000 0.423 135 M C 1.105 177.570 176.300 0.276 0.000 1.395 135 M CA -0.415 55.048 55.300 0.271 0.000 0.816 135 M CB 0.492 33.341 32.600 0.415 0.000 1.440 135 M HN -0.090 nan 8.290 nan 0.000 0.506 136 V N 1.794 121.808 119.914 0.167 0.000 2.237 136 V HA -0.100 4.018 4.120 -0.004 0.000 0.245 136 V C -0.289 175.921 176.094 0.194 0.000 1.046 136 V CA 2.209 64.600 62.300 0.152 0.000 1.007 136 V CB -1.765 30.132 31.823 0.123 0.000 0.638 136 V HN 0.395 nan 8.190 nan 0.000 0.445 137 P HA -0.197 nan 4.420 nan 0.000 0.216 137 P C 1.418 178.865 177.300 0.244 0.000 1.150 137 P CA 1.671 64.856 63.100 0.142 0.000 0.837 137 P CB -0.210 31.537 31.700 0.077 0.000 0.786 138 W N 1.078 122.462 121.300 0.139 0.000 2.335 138 W HA -0.176 4.481 4.660 -0.004 0.000 0.311 138 W C 2.447 179.065 176.519 0.166 0.000 1.213 138 W CA 1.624 59.064 57.345 0.159 0.000 1.274 138 W CB -1.378 28.247 29.460 0.275 0.000 1.148 138 W HN 0.108 nan 8.180 nan 0.000 0.498 139 H N -1.235 117.835 119.070 -0.000 0.000 2.357 139 H HA -0.139 4.414 4.556 -0.004 0.000 0.301 139 H C 2.182 177.473 175.328 -0.062 0.000 1.082 139 H CA 2.012 57.962 56.048 -0.163 0.000 1.342 139 H CB -0.437 29.306 29.762 -0.033 0.000 1.389 139 H HN 0.023 nan 8.280 nan 0.000 0.511 140 V N 1.227 121.230 119.914 0.149 0.000 2.261 140 V HA -0.222 3.895 4.120 -0.004 0.000 0.246 140 V C 2.889 179.060 176.094 0.128 0.000 1.047 140 V CA 1.750 64.111 62.300 0.101 0.000 1.015 140 V CB -0.635 31.174 31.823 -0.023 0.000 0.642 140 V HN 0.392 nan 8.190 nan 0.000 0.446 141 V N -2.027 117.973 119.914 0.144 0.000 2.759 141 V HA -0.114 4.004 4.120 -0.004 0.000 0.256 141 V C 2.014 178.211 176.094 0.172 0.000 1.080 141 V CA 2.085 64.519 62.300 0.223 0.000 1.101 141 V CB -0.682 31.331 31.823 0.315 0.000 0.698 141 V HN 0.471 nan 8.190 nan 0.000 0.477 142 S N 0.547 116.257 115.700 0.017 0.000 2.561 142 S HA 0.405 4.873 4.470 -0.004 0.000 0.225 142 S C 1.533 176.041 174.600 -0.154 0.000 0.977 142 S CA 0.947 59.077 58.200 -0.117 0.000 0.926 142 S CB 0.322 63.292 63.200 -0.384 0.000 0.769 142 S HN 1.297 nan 8.310 nan 0.000 0.533 143 G N 0.719 109.483 108.800 -0.059 0.000 2.273 143 G HA2 -0.126 3.831 3.960 -0.004 0.000 0.162 143 G HA3 -0.126 3.831 3.960 -0.004 0.000 0.162 143 G C 0.151 175.064 174.900 0.022 0.000 1.006 143 G CA -0.601 44.407 45.100 -0.153 0.000 0.704 143 G HN 0.319 nan 8.290 nan 0.000 0.487 144 M N 2.835 122.470 119.600 0.058 0.000 3.422 144 M HA 0.432 4.909 4.480 -0.004 0.000 0.248 144 M C 0.476 177.029 176.300 0.423 0.000 1.433 144 M CA 0.451 55.815 55.300 0.106 0.000 1.592 144 M CB -0.499 32.026 32.600 -0.124 0.000 1.078 144 M HN 0.621 nan 8.290 nan 0.000 0.578 145 S N -0.425 115.498 115.700 0.371 0.000 2.570 145 S HA 0.988 5.455 4.470 -0.004 0.000 0.270 145 S C -0.463 173.979 174.600 -0.264 0.000 1.149 145 S CA -0.387 57.831 58.200 0.030 0.000 0.837 145 S CB 2.650 65.837 63.200 -0.022 0.000 1.124 145 S HN 0.617 nan 8.310 nan 0.000 0.465 146 G N 0.016 108.242 108.800 -0.957 0.000 2.561 146 G HA2 0.632 4.589 3.960 -0.004 0.000 0.310 146 G HA3 0.632 4.589 3.960 -0.004 0.000 0.310 146 G C -1.620 172.750 174.900 -0.883 0.000 1.292 146 G CA -0.522 44.037 45.100 -0.903 0.000 0.811 146 G HN 0.899 nan 8.290 nan 0.000 0.482 147 T N 0.407 114.768 114.554 -0.322 0.000 2.841 147 T HA 0.538 4.885 4.350 -0.004 0.000 0.283 147 T C -1.048 173.782 174.700 0.217 0.000 1.000 147 T CA -0.281 61.791 62.100 -0.046 0.000 0.977 147 T CB 1.721 70.564 68.868 -0.042 0.000 0.979 147 T HN 0.605 nan 8.240 nan 0.000 0.446 148 L N 4.021 125.419 121.223 0.292 0.000 2.272 148 L HA 0.670 5.007 4.340 -0.004 0.000 0.289 148 L C -0.431 176.565 176.870 0.209 0.000 1.032 148 L CA -0.449 54.550 54.840 0.265 0.000 0.810 148 L CB 0.872 43.166 42.059 0.392 0.000 1.205 148 L HN 0.726 nan 8.230 nan 0.000 0.422 149 M N 5.821 125.478 119.600 0.096 0.000 2.129 149 M HA 0.497 4.974 4.480 -0.004 0.000 0.348 149 M C -1.459 174.892 176.300 0.085 0.000 1.116 149 M CA -0.558 54.791 55.300 0.081 0.000 1.022 149 M CB 1.083 33.679 32.600 -0.006 0.000 1.599 149 M HN 0.421 nan 8.290 nan 0.000 0.449 150 V N 7.163 127.186 119.914 0.182 0.000 2.311 150 V HA 0.352 4.470 4.120 -0.004 0.000 0.275 150 V C -0.136 176.068 176.094 0.183 0.000 1.022 150 V CA -0.622 61.765 62.300 0.145 0.000 0.830 150 V CB 0.874 32.820 31.823 0.204 0.000 1.012 150 V HN 0.816 nan 8.190 nan 0.000 0.452 151 L N 7.295 128.519 121.223 0.001 0.000 2.350 151 L HA 0.434 4.771 4.340 -0.004 0.000 0.275 151 L C -2.189 174.715 176.870 0.056 0.000 1.099 151 L CA -1.721 53.101 54.840 -0.030 0.000 0.808 151 L CB 1.432 43.348 42.059 -0.239 0.000 1.149 151 L HN 0.377 nan 8.230 nan 0.000 0.442 152 P HA 0.092 nan 4.420 nan 0.000 0.269 152 P C 0.091 177.473 177.300 0.136 0.000 1.209 152 P CA -0.277 62.873 63.100 0.083 0.000 0.776 152 P CB 0.623 32.341 31.700 0.030 0.000 0.876 153 R N 1.584 122.160 120.500 0.127 0.000 2.127 153 R HA -0.185 4.153 4.340 -0.004 0.000 0.238 153 R C 0.953 177.279 176.300 0.043 0.000 1.134 153 R CA 1.636 57.795 56.100 0.098 0.000 0.975 153 R CB -0.302 30.016 30.300 0.031 0.000 0.865 153 R HN 0.457 nan 8.270 nan 0.000 0.447 154 D N -0.546 119.870 120.400 0.027 0.000 2.358 154 D HA 0.167 4.805 4.640 -0.004 0.000 0.224 154 D C 0.002 176.295 176.300 -0.012 0.000 1.123 154 D CA 0.790 54.789 54.000 -0.002 0.000 0.833 154 D CB 0.338 41.133 40.800 -0.009 0.000 0.946 154 D HN 0.429 nan 8.370 nan 0.000 0.505 155 G N -0.088 108.712 108.800 0.000 0.000 2.782 155 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.228 155 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.228 155 G C -0.359 174.472 174.900 -0.115 0.000 1.372 155 G CA -0.413 44.655 45.100 -0.054 0.000 0.862 155 G HN 0.257 nan 8.290 nan 0.000 0.547 156 L N 0.366 121.483 121.223 -0.176 0.000 2.417 156 L HA 0.547 4.884 4.340 -0.004 0.000 0.268 156 L C 0.542 177.375 176.870 -0.062 0.000 1.158 156 L CA -0.389 54.325 54.840 -0.211 0.000 0.819 156 L CB 0.782 42.682 42.059 -0.264 0.000 1.112 156 L HN 0.439 nan 8.230 nan 0.000 0.458 157 K N 1.340 121.751 120.400 0.018 0.000 2.426 157 K HA 0.328 4.646 4.320 -0.004 0.000 0.251 157 K C -1.034 175.528 176.600 -0.064 0.000 0.941 157 K CA -0.841 55.434 56.287 -0.021 0.000 0.808 157 K CB 2.204 34.704 32.500 -0.001 0.000 1.265 157 K HN 0.601 nan 8.250 nan 0.000 0.432 158 D N 0.953 121.173 120.400 -0.299 0.000 2.433 158 D HA 0.191 4.829 4.640 -0.004 0.000 0.255 158 D C -1.737 174.393 176.300 -0.284 0.000 1.226 158 D CA -1.572 52.078 54.000 -0.585 0.000 1.015 158 D CB 0.166 40.368 40.800 -0.996 0.000 1.091 158 D HN 0.064 nan 8.370 nan 0.000 0.527 159 P HA -0.078 nan 4.420 nan 0.000 0.221 159 P C 0.619 177.893 177.300 -0.042 0.000 1.145 159 P CA 1.321 64.379 63.100 -0.070 0.000 0.795 159 P CB 0.147 31.849 31.700 0.003 0.000 0.775 160 Q N -1.634 118.126 119.800 -0.066 0.000 2.320 160 Q HA 0.343 4.680 4.340 -0.004 0.000 0.201 160 Q C 1.313 177.289 176.000 -0.040 0.000 0.910 160 Q CA 0.611 56.394 55.803 -0.035 0.000 0.946 160 Q CB -0.654 28.071 28.738 -0.021 0.000 1.062 160 Q HN 0.177 nan 8.270 nan 0.000 0.503 161 G N 0.304 109.071 108.800 -0.055 0.000 2.148 161 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.254 161 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.254 161 G C -0.044 174.822 174.900 -0.056 0.000 0.981 161 G CA 0.138 45.213 45.100 -0.042 0.000 0.670 161 G HN 0.278 nan 8.290 nan 0.000 0.528 162 K N 1.161 121.509 120.400 -0.087 0.000 2.154 162 K HA 0.458 4.775 4.320 -0.004 0.000 0.264 162 K C -2.190 174.348 176.600 -0.103 0.000 1.008 162 K CA -1.646 54.592 56.287 -0.083 0.000 0.937 162 K CB 1.016 33.470 32.500 -0.077 0.000 1.002 162 K HN 0.070 nan 8.250 nan 0.000 0.469 163 P HA 0.148 nan 4.420 nan 0.000 0.275 163 P C -0.880 176.385 177.300 -0.057 0.000 1.227 163 P CA 0.038 63.105 63.100 -0.056 0.000 0.781 163 P CB 0.647 32.327 31.700 -0.033 0.000 0.906 164 L N 3.088 124.281 121.223 -0.049 0.000 2.333 164 L HA 0.628 4.965 4.340 -0.004 0.000 0.263 164 L C 0.383 177.289 176.870 0.060 0.000 1.014 164 L CA -0.792 54.031 54.840 -0.028 0.000 0.820 164 L CB 2.049 44.039 42.059 -0.115 0.000 1.352 164 L HN 0.616 nan 8.230 nan 0.000 0.421 165 H N 0.122 119.178 119.070 -0.023 0.000 2.990 165 H HA 0.440 4.993 4.556 -0.004 0.000 0.336 165 H C -2.032 173.313 175.328 0.029 0.000 1.306 165 H CA -0.829 55.163 56.048 -0.094 0.000 1.118 165 H CB 1.635 31.295 29.762 -0.169 0.000 1.856 165 H HN 0.508 nan 8.280 nan 0.000 0.538 166 Y N -0.574 119.683 120.300 -0.071 0.000 2.485 166 Y HA 0.433 4.981 4.550 -0.004 0.000 0.345 166 Y C -0.002 175.943 175.900 0.075 0.000 0.998 166 Y CA -1.108 56.938 58.100 -0.089 0.000 1.059 166 Y CB 1.262 39.698 38.460 -0.041 0.000 1.234 166 Y HN 0.443 nan 8.280 nan 0.000 0.461 167 D N 0.755 121.257 120.400 0.170 0.000 2.346 167 D HA 0.056 4.693 4.640 -0.004 0.000 0.206 167 D C 0.128 176.484 176.300 0.094 0.000 1.001 167 D CA 0.743 54.816 54.000 0.120 0.000 0.871 167 D CB 0.442 41.314 40.800 0.120 0.000 0.943 167 D HN 0.482 nan 8.370 nan 0.000 0.518 168 R N 0.291 120.874 120.500 0.139 0.000 2.626 168 R HA 0.582 4.919 4.340 -0.004 0.000 0.274 168 R C -1.977 174.291 176.300 -0.052 0.000 1.031 168 R CA -0.539 55.553 56.100 -0.013 0.000 0.898 168 R CB 1.752 31.996 30.300 -0.093 0.000 1.222 168 R HN -0.127 nan 8.270 nan 0.000 0.455 169 A N 3.453 126.151 122.820 -0.203 0.000 2.343 169 A HA 0.741 5.059 4.320 -0.004 0.000 0.316 169 A C -1.705 175.637 177.584 -0.403 0.000 1.104 169 A CA -0.459 51.415 52.037 -0.272 0.000 0.768 169 A CB 0.787 19.686 19.000 -0.169 0.000 1.213 169 A HN 0.568 nan 8.150 nan 0.000 0.456 170 Y N -0.139 120.133 120.300 -0.047 0.000 2.485 170 Y HA 0.699 5.247 4.550 -0.004 0.000 0.345 170 Y C 0.597 176.454 175.900 -0.072 0.000 0.998 170 Y CA -0.565 57.510 58.100 -0.042 0.000 1.059 170 Y CB 2.601 41.032 38.460 -0.048 0.000 1.234 170 Y HN 0.572 nan 8.280 nan 0.000 0.461 171 T N 3.585 118.214 114.554 0.124 0.000 2.812 171 T HA 0.715 5.063 4.350 -0.004 0.000 0.282 171 T C -1.301 173.380 174.700 -0.031 0.000 0.990 171 T CA -0.394 61.718 62.100 0.020 0.000 0.960 171 T CB -0.006 68.871 68.868 0.014 0.000 0.948 171 T HN 0.397 nan 8.240 nan 0.000 0.438 172 I N 4.257 124.741 120.570 -0.143 0.000 2.418 172 I HA 0.551 4.719 4.170 -0.004 0.000 0.287 172 I C 0.685 176.563 176.117 -0.398 0.000 1.008 172 I CA -0.366 60.746 61.300 -0.313 0.000 1.104 172 I CB 2.015 39.689 38.000 -0.544 0.000 1.264 172 I HN 0.718 nan 8.210 nan 0.000 0.438 173 G N 4.222 112.895 108.800 -0.211 0.000 2.372 173 G HA2 0.562 4.520 3.960 -0.004 0.000 0.323 173 G HA3 0.562 4.520 3.960 -0.004 0.000 0.323 173 G C -0.987 173.777 174.900 -0.227 0.000 1.152 173 G CA -0.381 44.585 45.100 -0.223 0.000 0.906 173 G HN 0.592 nan 8.290 nan 0.000 0.460 174 E N 1.734 121.662 120.200 -0.454 0.000 2.166 174 E HA 0.540 4.887 4.350 -0.004 0.000 0.275 174 E C -1.370 174.973 176.600 -0.429 0.000 0.941 174 E CA -0.724 55.607 56.400 -0.116 0.000 0.784 174 E CB 1.049 30.837 29.700 0.148 0.000 1.115 174 E HN 0.266 nan 8.360 nan 0.000 0.399 175 F N 3.926 123.914 119.950 0.062 0.000 2.445 175 F HA 0.179 4.704 4.527 -0.004 0.000 0.348 175 F C -0.346 175.453 175.800 -0.002 0.000 1.125 175 F CA -1.126 56.886 58.000 0.021 0.000 0.983 175 F CB 1.228 40.228 39.000 -0.001 0.000 1.198 175 F HN 0.349 nan 8.300 nan 0.000 0.436 176 D N 4.978 125.435 120.400 0.094 0.000 2.339 176 D HA 0.249 4.886 4.640 -0.004 0.000 0.256 176 D C -0.384 175.859 176.300 -0.094 0.000 1.214 176 D CA 0.037 54.021 54.000 -0.027 0.000 0.877 176 D CB 1.216 42.023 40.800 0.012 0.000 1.111 176 D HN 0.381 nan 8.370 nan 0.000 0.478 177 L N 1.694 122.768 121.223 -0.247 0.000 2.334 177 L HA 0.365 4.702 4.340 -0.004 0.000 0.272 177 L C -0.632 175.960 176.870 -0.463 0.000 1.020 177 L CA -1.172 53.565 54.840 -0.173 0.000 0.812 177 L CB 1.168 43.188 42.059 -0.063 0.000 1.264 177 L HN 0.354 nan 8.230 nan 0.000 0.439 178 Y N 2.237 122.602 120.300 0.108 0.000 2.511 178 Y HA 0.352 4.900 4.550 -0.004 0.000 0.356 178 Y C -0.209 175.771 175.900 0.133 0.000 1.002 178 Y CA -0.711 57.458 58.100 0.115 0.000 1.127 178 Y CB 0.505 39.020 38.460 0.091 0.000 1.137 178 Y HN 0.253 nan 8.280 nan 0.000 0.652 179 I N 3.611 124.304 120.570 0.204 0.000 2.396 179 I HA 0.235 4.403 4.170 -0.004 0.000 0.289 179 I C -2.288 174.050 176.117 0.369 0.000 1.056 179 I CA -2.718 58.716 61.300 0.224 0.000 1.365 179 I CB 0.446 38.450 38.000 0.007 0.000 1.407 179 I HN 0.175 nan 8.210 nan 0.000 0.509 180 P HA 0.255 nan 4.420 nan 0.000 0.272 180 P C -0.626 176.849 177.300 0.291 0.000 1.230 180 P CA -0.345 62.935 63.100 0.301 0.000 0.788 180 P CB 0.835 32.716 31.700 0.302 0.000 0.949 181 K N 0.532 121.016 120.400 0.140 0.000 2.318 181 K HA 0.638 4.956 4.320 -0.004 0.000 0.249 181 K C 0.384 176.985 176.600 0.001 0.000 0.942 181 K CA -0.827 55.462 56.287 0.004 0.000 0.808 181 K CB 1.927 34.353 32.500 -0.123 0.000 1.189 181 K HN 0.540 nan 8.250 nan 0.000 0.428 182 G N 1.078 109.857 108.800 -0.034 0.000 2.557 182 G HA2 0.199 4.156 3.960 -0.004 0.000 0.292 182 G HA3 0.199 4.156 3.960 -0.004 0.000 0.292 182 G C -1.809 173.069 174.900 -0.036 0.000 1.237 182 G CA -1.197 43.887 45.100 -0.028 0.000 0.978 182 G HN 0.325 nan 8.290 nan 0.000 0.498 183 P HA -0.054 nan 4.420 nan 0.000 0.218 183 P C 1.200 178.478 177.300 -0.037 0.000 1.148 183 P CA 1.361 64.445 63.100 -0.027 0.000 0.822 183 P CB 0.122 31.811 31.700 -0.018 0.000 0.784 184 D N -1.225 119.151 120.400 -0.042 0.000 2.378 184 D HA -0.009 4.628 4.640 -0.004 0.000 0.227 184 D C 1.472 177.732 176.300 -0.068 0.000 1.012 184 D CA 0.943 54.914 54.000 -0.047 0.000 0.905 184 D CB -1.164 39.612 40.800 -0.041 0.000 0.895 184 D HN 0.245 nan 8.370 nan 0.000 0.532 185 G N -0.003 108.744 108.800 -0.087 0.000 2.184 185 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.264 185 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.264 185 G C 0.145 174.920 174.900 -0.208 0.000 0.975 185 G CA 0.395 45.414 45.100 -0.134 0.000 0.642 185 G HN 0.511 nan 8.290 nan 0.000 0.536 186 K N -0.279 120.024 120.400 -0.161 0.000 2.144 186 K HA 0.499 4.817 4.320 -0.004 0.000 0.270 186 K C -0.062 176.431 176.600 -0.178 0.000 1.005 186 K CA -0.848 55.339 56.287 -0.167 0.000 0.932 186 K CB 0.826 33.287 32.500 -0.066 0.000 1.021 186 K HN 0.130 nan 8.250 nan 0.000 0.462 187 Y N 1.837 122.142 120.300 0.010 0.000 2.597 187 Y HA -0.038 4.509 4.550 -0.004 0.000 0.336 187 Y C 0.877 176.753 175.900 -0.040 0.000 1.216 187 Y CA 0.382 58.494 58.100 0.019 0.000 1.463 187 Y CB 0.313 38.809 38.460 0.060 0.000 1.303 187 Y HN 0.221 nan 8.280 nan 0.000 0.576 188 K N 2.227 122.682 120.400 0.092 0.000 2.270 188 K HA 0.108 4.425 4.320 -0.004 0.000 0.276 188 K C -0.884 175.550 176.600 -0.276 0.000 1.023 188 K CA -0.491 55.685 56.287 -0.185 0.000 0.955 188 K CB 0.617 32.898 32.500 -0.364 0.000 0.975 188 K HN 0.569 nan 8.250 nan 0.000 0.471 189 D N 1.940 122.131 120.400 -0.349 0.000 2.308 189 D HA 0.209 4.846 4.640 -0.004 0.000 0.242 189 D C -1.471 174.614 176.300 -0.359 0.000 1.059 189 D CA -0.401 53.462 54.000 -0.228 0.000 0.830 189 D CB 0.541 41.286 40.800 -0.091 0.000 1.161 189 D HN 0.213 nan 8.370 nan 0.000 0.494 190 Y N 1.688 122.017 120.300 0.049 0.000 2.360 190 Y HA 0.490 5.038 4.550 -0.004 0.000 0.337 190 Y C 1.284 177.210 175.900 0.044 0.000 1.039 190 Y CA -0.911 57.220 58.100 0.052 0.000 1.109 190 Y CB 2.134 40.637 38.460 0.071 0.000 1.201 190 Y HN 0.512 nan 8.280 nan 0.000 0.458 191 A N 1.686 124.615 122.820 0.182 0.000 1.933 191 A HA -0.010 4.307 4.320 -0.004 0.000 0.218 191 A C 1.029 178.684 177.584 0.119 0.000 1.175 191 A CA 1.884 53.990 52.037 0.115 0.000 0.628 191 A CB -0.590 18.462 19.000 0.086 0.000 0.814 191 A HN 0.726 nan 8.150 nan 0.000 0.444 192 T N -5.313 109.332 114.554 0.151 0.000 2.901 192 T HA 0.488 4.836 4.350 -0.004 0.000 0.293 192 T C 0.604 175.386 174.700 0.136 0.000 1.084 192 T CA -0.141 62.030 62.100 0.119 0.000 1.008 192 T CB 1.023 69.947 68.868 0.093 0.000 1.170 192 T HN 0.177 nan 8.240 nan 0.000 0.509 193 L N 1.778 123.075 121.223 0.123 0.000 2.017 193 L HA 0.181 4.519 4.340 -0.004 0.000 0.208 193 L C 2.776 179.811 176.870 0.275 0.000 1.073 193 L CA 2.617 57.564 54.840 0.178 0.000 0.745 193 L CB -1.387 40.737 42.059 0.109 0.000 0.894 193 L HN 0.950 nan 8.230 nan 0.000 0.432 194 A N -0.922 122.016 122.820 0.196 0.000 1.940 194 A HA -0.234 4.084 4.320 -0.004 0.000 0.219 194 A C 2.174 179.775 177.584 0.028 0.000 1.176 194 A CA 1.848 53.965 52.037 0.134 0.000 0.631 194 A CB -0.647 18.394 19.000 0.069 0.000 0.814 194 A HN 0.631 nan 8.150 nan 0.000 0.446 195 E N 0.122 120.339 120.200 0.027 0.000 2.274 195 E HA -0.109 4.239 4.350 -0.004 0.000 0.194 195 E C 2.127 178.557 176.600 -0.284 0.000 0.996 195 E CA 1.025 57.416 56.400 -0.014 0.000 0.840 195 E CB -0.093 29.683 29.700 0.128 0.000 0.772 195 E HN 0.818 nan 8.360 nan 0.000 0.491 196 S N -0.254 115.160 115.700 -0.475 0.000 2.489 196 S HA -0.143 4.324 4.470 -0.004 0.000 0.228 196 S C 1.822 176.096 174.600 -0.545 0.000 0.995 196 S CA 0.138 57.716 58.200 -1.036 0.000 0.934 196 S CB -0.296 62.564 63.200 -0.567 0.000 0.771 196 S HN 0.378 nan 8.310 nan 0.000 0.522 197 Y N 2.974 122.943 120.300 -0.552 0.000 2.049 197 Y HA 0.020 4.568 4.550 -0.004 0.000 0.277 197 Y C 2.511 178.072 175.900 -0.565 0.000 1.143 197 Y CA 1.584 59.171 58.100 -0.856 0.000 1.115 197 Y CB -1.138 36.682 38.460 -1.066 0.000 0.975 197 Y HN 0.258 nan 8.280 nan 0.000 0.487 198 G N -0.181 108.370 108.800 -0.415 0.000 2.446 198 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.217 198 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.217 198 G C 1.328 176.037 174.900 -0.318 0.000 1.168 198 G CA 1.236 46.114 45.100 -0.369 0.000 0.771 198 G HN 0.434 nan 8.290 nan 0.000 0.551 199 D N 0.133 120.409 120.400 -0.207 0.000 2.117 199 D HA -0.071 4.567 4.640 -0.004 0.000 0.197 199 D C 2.751 178.985 176.300 -0.109 0.000 0.987 199 D CA 1.482 55.431 54.000 -0.086 0.000 0.829 199 D CB -0.620 40.223 40.800 0.071 0.000 0.961 199 D HN 0.237 nan 8.370 nan 0.000 0.460 200 T N 0.466 114.896 114.554 -0.208 0.000 2.746 200 T HA -0.086 4.261 4.350 -0.004 0.000 0.267 200 T C 2.251 176.830 174.700 -0.202 0.000 1.039 200 T CA 0.677 62.700 62.100 -0.128 0.000 1.142 200 T CB -0.308 68.502 68.868 -0.096 0.000 0.866 200 T HN -0.024 nan 8.240 nan 0.000 0.444 201 V N 1.534 121.190 119.914 -0.431 0.000 2.332 201 V HA -0.247 3.871 4.120 -0.004 0.000 0.248 201 V C 2.627 178.584 176.094 -0.228 0.000 1.055 201 V CA 1.938 64.000 62.300 -0.396 0.000 1.038 201 V CB -0.714 30.757 31.823 -0.587 0.000 0.651 201 V HN 0.501 nan 8.190 nan 0.000 0.450 202 Q N -0.196 119.498 119.800 -0.178 0.000 2.061 202 Q HA -0.198 4.139 4.340 -0.004 0.000 0.204 202 Q C 2.203 178.178 176.000 -0.042 0.000 0.984 202 Q CA 2.500 58.247 55.803 -0.092 0.000 0.846 202 Q CB -0.130 28.572 28.738 -0.061 0.000 0.902 202 Q HN 0.530 nan 8.270 nan 0.000 0.421 203 V N 0.745 120.660 119.914 0.001 0.000 2.295 203 V HA -0.326 3.791 4.120 -0.004 0.000 0.246 203 V C 2.381 178.508 176.094 0.057 0.000 1.049 203 V CA 2.123 64.481 62.300 0.096 0.000 1.024 203 V CB -0.651 31.297 31.823 0.208 0.000 0.648 203 V HN 0.461 nan 8.190 nan 0.000 0.447 204 M N -0.403 119.116 119.600 -0.135 0.000 2.089 204 M HA -0.261 4.216 4.480 -0.004 0.000 0.257 204 M C 2.392 178.526 176.300 -0.277 0.000 1.071 204 M CA 2.047 57.046 55.300 -0.502 0.000 1.096 204 M CB -0.572 31.748 32.600 -0.467 0.000 1.330 204 M HN 0.197 nan 8.290 nan 0.000 0.403 205 R N -0.284 120.125 120.500 -0.151 0.000 2.241 205 R HA -0.096 4.241 4.340 -0.004 0.000 0.224 205 R C 2.194 178.471 176.300 -0.038 0.000 1.101 205 R CA 1.686 57.732 56.100 -0.090 0.000 0.995 205 R CB -0.720 29.535 30.300 -0.074 0.000 0.870 205 R HN 0.569 nan 8.270 nan 0.000 0.463 206 T N -1.489 113.062 114.554 -0.004 0.000 3.072 206 T HA 0.025 4.372 4.350 -0.004 0.000 0.266 206 T C 1.178 175.918 174.700 0.067 0.000 1.127 206 T CA 0.448 62.572 62.100 0.039 0.000 1.107 206 T CB -0.179 68.730 68.868 0.068 0.000 0.910 206 T HN 0.316 nan 8.240 nan 0.000 0.513 207 L N -0.015 121.252 121.223 0.073 0.000 4.429 207 L HA -0.144 4.193 4.340 -0.004 0.000 0.422 207 L C -0.388 176.623 176.870 0.235 0.000 1.149 207 L CA 0.704 55.623 54.840 0.132 0.000 0.972 207 L CB -2.891 39.211 42.059 0.072 0.000 2.059 207 L HN 0.373 nan 8.230 nan 0.000 0.870 208 T N 0.288 115.006 114.554 0.272 0.000 2.821 208 T HA 0.492 4.839 4.350 -0.004 0.000 0.307 208 T C -2.248 172.545 174.700 0.154 0.000 1.034 208 T CA -1.194 61.014 62.100 0.181 0.000 0.953 208 T CB 1.645 70.576 68.868 0.105 0.000 0.968 208 T HN -0.133 nan 8.240 nan 0.000 0.462 209 P HA 0.132 nan 4.420 nan 0.000 0.271 209 P C 0.889 178.070 177.300 -0.198 0.000 1.216 209 P CA -0.277 62.542 63.100 -0.469 0.000 0.776 209 P CB 0.676 32.112 31.700 -0.439 0.000 0.881 210 S N 1.401 117.006 115.700 -0.157 0.000 2.414 210 S HA -0.037 4.430 4.470 -0.004 0.000 0.227 210 S C 0.526 174.927 174.600 -0.332 0.000 1.022 210 S CA 0.773 58.925 58.200 -0.080 0.000 0.958 210 S CB -0.567 62.710 63.200 0.128 0.000 0.797 210 S HN 0.517 nan 8.310 nan 0.000 0.493 211 H N -0.497 118.461 119.070 -0.187 0.000 2.961 211 H HA 0.571 5.125 4.556 -0.004 0.000 0.371 211 H C -1.404 173.825 175.328 -0.164 0.000 1.190 211 H CA -0.918 55.032 56.048 -0.163 0.000 1.138 211 H CB 1.763 31.419 29.762 -0.176 0.000 1.816 211 H HN 0.144 nan 8.280 nan 0.000 0.551 212 I N 2.772 123.330 120.570 -0.020 0.000 2.468 212 I HA 0.241 4.408 4.170 -0.004 0.000 0.284 212 I C -0.240 175.854 176.117 -0.038 0.000 1.038 212 I CA -0.977 60.305 61.300 -0.030 0.000 1.083 212 I CB 1.913 39.876 38.000 -0.062 0.000 1.223 212 I HN 0.221 nan 8.210 nan 0.000 0.443 213 V N 2.073 122.019 119.914 0.054 0.000 2.769 213 V HA 0.608 4.725 4.120 -0.004 0.000 0.312 213 V C -0.784 175.470 176.094 0.267 0.000 1.061 213 V CA -0.705 61.624 62.300 0.048 0.000 0.931 213 V CB 2.183 34.025 31.823 0.032 0.000 1.010 213 V HN 0.340 nan 8.190 nan 0.000 0.433 214 F N 3.034 123.001 119.950 0.028 0.000 2.420 214 F HA 0.520 5.045 4.527 -0.004 0.000 0.352 214 F C 1.089 176.925 175.800 0.060 0.000 1.108 214 F CA -0.679 57.345 58.000 0.040 0.000 1.162 214 F CB 0.233 39.228 39.000 -0.008 0.000 1.118 214 F HN 0.849 nan 8.300 nan 0.000 0.510 215 N N 1.743 120.629 118.700 0.310 0.000 2.721 215 N HA -0.183 4.555 4.740 -0.004 0.000 0.249 215 N C 0.944 176.464 175.510 0.018 0.000 1.072 215 N CA 1.311 54.450 53.050 0.148 0.000 0.710 215 N CB -1.274 37.274 38.487 0.101 0.000 0.993 215 N HN 1.064 nan 8.380 nan 0.000 0.547 216 G N -1.785 106.986 108.800 -0.048 0.000 2.194 216 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.236 216 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.236 216 G C -0.013 174.821 174.900 -0.110 0.000 0.987 216 G CA 0.557 45.555 45.100 -0.171 0.000 0.635 216 G HN 0.732 nan 8.290 nan 0.000 0.520 217 K N -0.248 120.122 120.400 -0.050 0.000 2.598 217 K HA 0.485 4.802 4.320 -0.004 0.000 0.271 217 K C -0.108 176.463 176.600 -0.048 0.000 0.947 217 K CA -0.674 55.574 56.287 -0.065 0.000 0.854 217 K CB 1.694 34.154 32.500 -0.066 0.000 1.401 217 K HN 0.270 nan 8.250 nan 0.000 0.415 218 V N 2.902 122.781 119.914 -0.058 0.000 2.584 218 V HA 0.124 4.242 4.120 -0.004 0.000 0.303 218 V C 1.421 177.474 176.094 -0.069 0.000 1.035 218 V CA 1.944 64.204 62.300 -0.067 0.000 1.172 218 V CB 0.336 32.139 31.823 -0.033 0.000 0.896 218 V HN 1.089 nan 8.190 nan 0.000 0.486 219 G N 3.978 112.716 108.800 -0.104 0.000 2.162 219 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.260 219 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.260 219 G C 0.999 175.866 174.900 -0.054 0.000 0.976 219 G CA 0.496 45.538 45.100 -0.097 0.000 0.655 219 G HN 1.415 nan 8.290 nan 0.000 0.533 220 A N -0.420 122.384 122.820 -0.026 0.000 1.948 220 A HA 0.178 4.495 4.320 -0.004 0.000 0.220 220 A C 1.819 179.412 177.584 0.016 0.000 1.177 220 A CA 1.704 53.744 52.037 0.005 0.000 0.636 220 A CB -0.185 18.834 19.000 0.031 0.000 0.815 220 A HN 1.020 nan 8.150 nan 0.000 0.449 221 L N 0.960 122.197 121.223 0.023 0.000 3.084 221 L HA 0.240 4.578 4.340 -0.004 0.000 0.238 221 L C 0.255 177.119 176.870 -0.011 0.000 1.327 221 L CA -0.057 54.799 54.840 0.025 0.000 1.094 221 L CB -0.237 41.873 42.059 0.085 0.000 1.477 221 L HN 0.468 nan 8.230 nan 0.000 0.514 222 T N -4.365 110.179 114.554 -0.016 0.000 2.865 222 T HA 0.785 5.132 4.350 -0.004 0.000 0.294 222 T C 0.611 175.364 174.700 0.088 0.000 1.119 222 T CA 0.017 62.134 62.100 0.028 0.000 1.007 222 T CB 2.446 71.246 68.868 -0.113 0.000 1.225 222 T HN 0.331 nan 8.240 nan 0.000 0.515 223 G N 1.316 110.211 108.800 0.158 0.000 2.611 223 G HA2 -0.091 3.866 3.960 -0.004 0.000 0.301 223 G HA3 -0.091 3.866 3.960 -0.004 0.000 0.301 223 G C 1.344 176.285 174.900 0.068 0.000 1.233 223 G CA 1.286 46.445 45.100 0.098 0.000 0.993 223 G HN 1.963 nan 8.290 nan 0.000 0.553 224 A N -0.224 122.625 122.820 0.048 0.000 2.084 224 A HA -0.042 4.275 4.320 -0.004 0.000 0.221 224 A C 1.901 179.508 177.584 0.038 0.000 1.161 224 A CA 2.247 54.308 52.037 0.039 0.000 0.653 224 A CB -0.376 18.643 19.000 0.032 0.000 0.802 224 A HN 0.657 nan 8.150 nan 0.000 0.457 225 N N -0.460 118.262 118.700 0.037 0.000 2.203 225 N HA 0.273 5.010 4.740 -0.004 0.000 0.207 225 N C 0.356 175.876 175.510 0.017 0.000 1.130 225 N CA 0.391 53.456 53.050 0.026 0.000 0.861 225 N CB 0.331 38.831 38.487 0.021 0.000 1.005 225 N HN 0.442 nan 8.380 nan 0.000 0.507 226 A N 1.302 124.146 122.820 0.041 0.000 2.520 226 A HA 0.180 4.498 4.320 -0.004 0.000 0.235 226 A C 0.717 178.275 177.584 -0.044 0.000 1.065 226 A CA 0.010 52.074 52.037 0.044 0.000 0.764 226 A CB 0.200 19.265 19.000 0.109 0.000 1.002 226 A HN 0.234 nan 8.150 nan 0.000 0.502 227 L N 1.173 122.311 121.223 -0.142 0.000 2.473 227 L HA 0.417 4.754 4.340 -0.004 0.000 0.268 227 L C 0.976 177.749 176.870 -0.162 0.000 1.215 227 L CA 0.084 54.692 54.840 -0.387 0.000 0.823 227 L CB 0.311 41.927 42.059 -0.737 0.000 1.099 227 L HN 0.904 nan 8.230 nan 0.000 0.483 228 T N -1.148 113.375 114.554 -0.053 0.000 2.909 228 T HA 0.865 5.212 4.350 -0.004 0.000 0.299 228 T C -0.646 174.121 174.700 0.112 0.000 1.073 228 T CA -0.566 61.559 62.100 0.043 0.000 0.999 228 T CB 2.308 71.221 68.868 0.074 0.000 1.098 228 T HN 0.897 nan 8.240 nan 0.000 0.477 229 A N 1.290 124.080 122.820 -0.049 0.000 2.557 229 A HA 0.899 5.216 4.320 -0.004 0.000 0.292 229 A C -1.212 176.305 177.584 -0.112 0.000 1.139 229 A CA -1.053 50.944 52.037 -0.067 0.000 0.665 229 A CB 1.275 20.173 19.000 -0.170 0.000 1.285 229 A HN 0.866 nan 8.150 nan 0.000 0.433 230 K N -0.315 120.063 120.400 -0.036 0.000 2.375 230 K HA 0.628 4.946 4.320 -0.004 0.000 0.249 230 K C -0.619 176.017 176.600 0.059 0.000 0.942 230 K CA -0.673 55.616 56.287 0.003 0.000 0.806 230 K CB 1.835 34.357 32.500 0.038 0.000 1.227 230 K HN 0.986 nan 8.250 nan 0.000 0.430 231 V N 1.998 121.958 119.914 0.076 0.000 2.681 231 V HA 0.218 4.336 4.120 -0.004 0.000 0.306 231 V C 1.708 177.855 176.094 0.089 0.000 1.077 231 V CA 2.110 64.481 62.300 0.118 0.000 1.224 231 V CB -0.003 31.878 31.823 0.096 0.000 0.879 231 V HN 1.248 nan 8.190 nan 0.000 0.494 232 G N 3.421 112.269 108.800 0.078 0.000 2.234 232 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.235 232 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.235 232 G C 0.171 175.106 174.900 0.058 0.000 0.997 232 G CA 0.233 45.361 45.100 0.046 0.000 0.623 232 G HN 0.701 nan 8.290 nan 0.000 0.514 233 E N 1.287 121.548 120.200 0.102 0.000 2.283 233 E HA 0.508 4.856 4.350 -0.004 0.000 0.278 233 E C -0.359 176.299 176.600 0.096 0.000 1.027 233 E CA -0.120 56.350 56.400 0.116 0.000 0.843 233 E CB 0.599 30.389 29.700 0.149 0.000 1.062 233 E HN 0.130 nan 8.360 nan 0.000 0.401 234 T N 3.195 117.772 114.554 0.038 0.000 2.744 234 T HA 0.284 4.631 4.350 -0.004 0.000 0.291 234 T C -0.362 174.381 174.700 0.072 0.000 0.957 234 T CA -0.687 61.394 62.100 -0.031 0.000 1.002 234 T CB 0.706 69.472 68.868 -0.170 0.000 0.919 234 T HN 0.330 nan 8.240 nan 0.000 0.468 235 V N 2.800 122.768 119.914 0.089 0.000 2.483 235 V HA 0.753 4.870 4.120 -0.004 0.000 0.295 235 V C -0.401 175.734 176.094 0.068 0.000 1.035 235 V CA -1.238 61.144 62.300 0.137 0.000 0.896 235 V CB 1.308 33.310 31.823 0.298 0.000 0.986 235 V HN 0.694 nan 8.190 nan 0.000 0.447 236 L N 5.833 127.035 121.223 -0.035 0.000 2.275 236 L HA 0.612 4.950 4.340 -0.004 0.000 0.288 236 L C -0.623 176.195 176.870 -0.086 0.000 1.046 236 L CA -0.066 54.671 54.840 -0.171 0.000 0.805 236 L CB 0.905 42.538 42.059 -0.709 0.000 1.193 236 L HN 0.750 nan 8.230 nan 0.000 0.426 237 L N 7.109 128.327 121.223 -0.009 0.000 2.295 237 L HA 0.468 4.806 4.340 -0.004 0.000 0.281 237 L C -0.466 176.456 176.870 0.085 0.000 1.018 237 L CA -0.351 54.496 54.840 0.011 0.000 0.841 237 L CB 1.129 43.144 42.059 -0.073 0.000 1.218 237 L HN 0.578 nan 8.230 nan 0.000 0.424 238 I N 2.460 123.054 120.570 0.041 0.000 2.371 238 I HA 0.185 4.353 4.170 -0.004 0.000 0.290 238 I C -0.217 175.954 176.117 0.090 0.000 1.028 238 I CA -0.134 61.202 61.300 0.060 0.000 1.345 238 I CB 0.770 38.765 38.000 -0.009 0.000 1.407 238 I HN 0.540 nan 8.210 nan 0.000 0.501 239 H N 4.606 123.707 119.070 0.051 0.000 2.727 239 H HA 0.433 4.986 4.556 -0.004 0.000 0.330 239 H C -0.731 174.561 175.328 -0.061 0.000 0.986 239 H CA -0.494 55.561 56.048 0.012 0.000 1.251 239 H CB 1.144 30.976 29.762 0.116 0.000 1.493 239 H HN 0.638 nan 8.280 nan 0.000 0.515 240 S N 4.583 120.233 115.700 -0.082 0.000 2.501 240 S HA 0.418 4.886 4.470 -0.004 0.000 0.301 240 S C -0.670 173.826 174.600 -0.174 0.000 1.096 240 S CA -0.985 57.145 58.200 -0.117 0.000 1.063 240 S CB 2.226 65.307 63.200 -0.198 0.000 1.042 240 S HN 0.631 nan 8.310 nan 0.000 0.494 241 Q N 1.175 120.881 119.800 -0.156 0.000 2.444 241 Q HA 0.475 4.813 4.340 -0.004 0.000 0.251 241 Q C 0.121 176.006 176.000 -0.191 0.000 0.939 241 Q CA -0.420 55.259 55.803 -0.207 0.000 0.740 241 Q CB 1.542 30.209 28.738 -0.119 0.000 1.308 241 Q HN 0.962 nan 8.270 nan 0.000 0.461 242 A N 3.089 125.762 122.820 -0.246 0.000 2.167 242 A HA -0.047 4.270 4.320 -0.004 0.000 0.214 242 A C 1.221 178.717 177.584 -0.147 0.000 1.151 242 A CA 1.532 53.452 52.037 -0.195 0.000 0.735 242 A CB 0.146 19.008 19.000 -0.230 0.000 0.802 242 A HN 0.615 nan 8.150 nan 0.000 0.467 243 N N -1.832 116.803 118.700 -0.108 0.000 2.272 243 N HA 0.140 4.877 4.740 -0.004 0.000 0.228 243 N C 0.168 175.671 175.510 -0.012 0.000 1.206 243 N CA 0.039 53.062 53.050 -0.046 0.000 0.855 243 N CB 0.553 39.043 38.487 0.006 0.000 1.248 243 N HN 0.327 nan 8.380 nan 0.000 0.476 244 R N 0.229 120.712 120.500 -0.029 0.000 2.668 244 R HA 0.258 4.596 4.340 -0.004 0.000 0.272 244 R C -1.535 174.723 176.300 -0.070 0.000 1.019 244 R CA -0.623 55.472 56.100 -0.008 0.000 0.894 244 R CB 0.982 31.309 30.300 0.045 0.000 1.228 244 R HN 0.023 nan 8.270 nan 0.000 0.460 245 D N 1.257 121.612 120.400 -0.074 0.000 2.423 245 D HA 0.125 4.763 4.640 -0.004 0.000 0.238 245 D C -0.153 176.045 176.300 -0.171 0.000 1.142 245 D CA 0.745 54.613 54.000 -0.220 0.000 0.884 245 D CB 1.597 42.347 40.800 -0.083 0.000 1.199 245 D HN 0.418 nan 8.370 nan 0.000 0.438 246 T N -0.305 114.065 114.554 -0.307 0.000 2.841 246 T HA 0.564 4.912 4.350 -0.004 0.000 0.296 246 T C -1.388 173.185 174.700 -0.211 0.000 1.166 246 T CA -1.000 60.992 62.100 -0.181 0.000 1.007 246 T CB 1.081 69.870 68.868 -0.132 0.000 1.253 246 T HN 0.493 nan 8.240 nan 0.000 0.511 247 R N 1.982 122.399 120.500 -0.138 0.000 2.547 247 R HA 0.414 4.751 4.340 -0.004 0.000 0.280 247 R C -3.165 172.919 176.300 -0.360 0.000 1.630 247 R CA -1.836 54.194 56.100 -0.116 0.000 1.470 247 R CB 0.700 31.048 30.300 0.080 0.000 1.178 247 R HN 0.312 nan 8.270 nan 0.000 0.591 248 P HA 0.009 nan 4.420 nan 0.000 0.268 248 P C -1.037 175.592 177.300 -1.118 0.000 1.205 248 P CA 0.210 62.698 63.100 -1.019 0.000 0.771 248 P CB 0.433 31.395 31.700 -1.230 0.000 0.858 249 H N 1.610 120.196 119.070 -0.808 0.000 3.026 249 H HA 0.541 5.094 4.556 -0.004 0.000 0.352 249 H C -1.886 173.376 175.328 -0.111 0.000 1.090 249 H CA -0.872 54.912 56.048 -0.441 0.000 1.268 249 H CB 0.777 30.484 29.762 -0.091 0.000 1.816 249 H HN 0.178 nan 8.280 nan 0.000 0.518 250 L N 6.585 127.537 121.223 -0.452 0.000 2.262 250 L HA 0.442 4.779 4.340 -0.004 0.000 0.288 250 L C -0.964 175.685 176.870 -0.369 0.000 1.035 250 L CA -0.284 54.473 54.840 -0.139 0.000 0.820 250 L CB 0.204 42.263 42.059 -0.000 0.000 1.204 250 L HN 0.650 nan 8.230 nan 0.000 0.424 251 I N 6.454 127.018 120.570 -0.010 0.000 2.505 251 I HA 0.251 4.418 4.170 -0.004 0.000 0.287 251 I C 1.414 177.613 176.117 0.136 0.000 1.104 251 I CA 0.716 62.091 61.300 0.126 0.000 1.387 251 I CB 0.158 38.309 38.000 0.252 0.000 1.404 251 I HN 0.931 nan 8.210 nan 0.000 0.528 252 G N 4.185 113.023 108.800 0.064 0.000 2.176 252 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.253 252 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.253 252 G C 0.293 175.303 174.900 0.183 0.000 0.979 252 G CA -0.125 45.021 45.100 0.076 0.000 0.641 252 G HN 1.000 nan 8.290 nan 0.000 0.530 253 G N -1.580 107.188 108.800 -0.054 0.000 3.222 253 G HA2 0.784 4.742 3.960 -0.004 0.000 0.263 253 G HA3 0.784 4.742 3.960 -0.004 0.000 0.263 253 G C -0.944 173.459 174.900 -0.829 0.000 1.312 253 G CA -0.317 44.518 45.100 -0.442 0.000 0.934 253 G HN 0.557 nan 8.290 nan 0.000 0.577 254 H N -2.530 116.090 119.070 -0.749 0.000 2.966 254 H HA 0.561 5.115 4.556 -0.004 0.000 0.330 254 H C 0.040 175.226 175.328 -0.236 0.000 1.292 254 H CA -0.096 55.800 56.048 -0.254 0.000 1.127 254 H CB 1.822 31.543 29.762 -0.068 0.000 1.863 254 H HN 0.784 nan 8.280 nan 0.000 0.543 255 G N 0.284 109.090 108.800 0.010 0.000 2.475 255 G HA2 0.125 4.083 3.960 -0.004 0.000 0.322 255 G HA3 0.125 4.083 3.960 -0.004 0.000 0.322 255 G C -0.190 174.554 174.900 -0.259 0.000 1.044 255 G CA -0.348 44.515 45.100 -0.394 0.000 1.047 255 G HN 0.569 nan 8.290 nan 0.000 0.436 256 D N 2.042 122.348 120.400 -0.157 0.000 2.097 256 D HA -0.049 4.588 4.640 -0.004 0.000 0.195 256 D C -0.026 175.793 176.300 -0.801 0.000 0.989 256 D CA 1.231 54.998 54.000 -0.388 0.000 0.827 256 D CB 0.224 40.865 40.800 -0.264 0.000 0.966 256 D HN 0.572 nan 8.370 nan 0.000 0.456 257 W N -0.287 120.865 121.300 -0.246 0.000 2.830 257 W HA 0.491 5.149 4.660 -0.004 0.000 0.335 257 W C -1.216 174.996 176.519 -0.512 0.000 1.043 257 W CA -0.736 56.365 57.345 -0.407 0.000 1.239 257 W CB 1.700 30.919 29.460 -0.403 0.000 1.378 257 W HN -0.459 nan 8.180 nan 0.000 0.456 258 V N 2.906 122.586 119.914 -0.390 0.000 2.577 258 V HA 0.382 4.499 4.120 -0.004 0.000 0.303 258 V C -0.829 175.067 176.094 -0.330 0.000 1.042 258 V CA -0.962 61.102 62.300 -0.395 0.000 0.872 258 V CB 1.743 33.203 31.823 -0.605 0.000 0.998 258 V HN 0.541 nan 8.190 nan 0.000 0.423 259 W N 4.271 125.567 121.300 -0.007 0.000 2.253 259 W HA 0.303 4.961 4.660 -0.004 0.000 0.348 259 W C 1.217 177.730 176.519 -0.011 0.000 0.920 259 W CA -0.375 56.983 57.345 0.022 0.000 1.518 259 W CB 0.962 30.461 29.460 0.064 0.000 1.446 259 W HN 0.963 nan 8.180 nan 0.000 0.361 260 E N -0.100 120.198 120.200 0.164 0.000 2.208 260 E HA -0.165 4.183 4.350 -0.004 0.000 0.193 260 E C 1.588 178.272 176.600 0.141 0.000 0.988 260 E CA 1.718 58.236 56.400 0.196 0.000 0.828 260 E CB -0.165 29.693 29.700 0.264 0.000 0.763 260 E HN 0.190 nan 8.360 nan 0.000 0.478 261 T N -3.054 111.565 114.554 0.109 0.000 3.100 261 T HA 0.301 4.649 4.350 -0.004 0.000 0.253 261 T C 1.514 176.176 174.700 -0.064 0.000 1.118 261 T CA 0.205 62.327 62.100 0.036 0.000 1.058 261 T CB 0.308 69.205 68.868 0.047 0.000 0.953 261 T HN 0.454 nan 8.240 nan 0.000 0.515 262 G N 1.673 110.443 108.800 -0.050 0.000 2.147 262 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.244 262 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.244 262 G C -0.229 174.289 174.900 -0.637 0.000 1.005 262 G CA -0.196 44.734 45.100 -0.284 0.000 0.713 262 G HN 0.550 nan 8.290 nan 0.000 0.515 263 K N -0.009 120.151 120.400 -0.401 0.000 2.483 263 K HA 0.524 4.842 4.320 -0.004 0.000 0.256 263 K C 0.381 176.829 176.600 -0.253 0.000 0.961 263 K CA -1.173 54.841 56.287 -0.454 0.000 0.873 263 K CB 0.792 33.154 32.500 -0.231 0.000 1.107 263 K HN -0.011 nan 8.250 nan 0.000 0.432 264 F N 0.827 120.589 119.950 -0.313 0.000 2.502 264 F HA -0.035 4.490 4.527 -0.004 0.000 0.298 264 F C 1.973 177.740 175.800 -0.054 0.000 1.111 264 F CA 0.406 58.125 58.000 -0.469 0.000 1.445 264 F CB -0.579 38.082 39.000 -0.565 0.000 1.081 264 F HN 0.622 nan 8.300 nan 0.000 0.558 265 A N -0.684 122.229 122.820 0.155 0.000 2.168 265 A HA -0.037 4.281 4.320 -0.004 0.000 0.215 265 A C 1.077 178.768 177.584 0.178 0.000 1.152 265 A CA 0.343 52.470 52.037 0.150 0.000 0.716 265 A CB -0.639 18.422 19.000 0.102 0.000 0.794 265 A HN 0.168 nan 8.150 nan 0.000 0.465 266 N N 1.155 119.997 118.700 0.236 0.000 2.509 266 N HA 0.315 5.053 4.740 -0.004 0.000 0.287 266 N C -2.960 172.736 175.510 0.310 0.000 1.121 266 N CA -1.417 51.772 53.050 0.233 0.000 0.977 266 N CB 0.639 39.252 38.487 0.209 0.000 1.167 266 N HN 0.115 nan 8.380 nan 0.000 0.476 267 P HA 0.163 nan 4.420 nan 0.000 0.271 267 P C -2.493 174.764 177.300 -0.072 0.000 1.216 267 P CA -0.823 62.324 63.100 0.078 0.000 0.776 267 P CB -0.073 31.649 31.700 0.037 0.000 0.881 268 P HA 0.183 nan 4.420 nan 0.000 0.276 268 P C -0.356 176.840 177.300 -0.174 0.000 1.244 268 P CA -0.172 62.523 63.100 -0.675 0.000 0.801 268 P CB 0.944 31.856 31.700 -1.313 0.000 1.006 269 Q N 0.723 120.419 119.800 -0.173 0.000 2.227 269 Q HA 0.334 4.671 4.340 -0.004 0.000 0.245 269 Q C 0.415 176.313 176.000 -0.169 0.000 0.926 269 Q CA -0.559 55.190 55.803 -0.090 0.000 0.895 269 Q CB 1.418 30.107 28.738 -0.081 0.000 1.230 269 Q HN 0.472 nan 8.270 nan 0.000 0.450 270 R N 0.286 120.624 120.500 -0.271 0.000 2.787 270 R HA 0.395 4.733 4.340 -0.004 0.000 0.271 270 R C -0.711 175.366 176.300 -0.373 0.000 0.993 270 R CA -0.668 55.085 56.100 -0.577 0.000 0.993 270 R CB 0.980 30.684 30.300 -0.993 0.000 1.155 270 R HN 0.519 nan 8.270 nan 0.000 0.486 271 D N 0.031 120.190 120.400 -0.402 0.000 3.012 271 D HA -0.148 4.489 4.640 -0.004 0.000 0.222 271 D C -0.297 175.966 176.300 -0.062 0.000 1.167 271 D CA 0.897 54.741 54.000 -0.261 0.000 0.854 271 D CB -1.038 39.606 40.800 -0.261 0.000 1.107 271 D HN 0.470 nan 8.370 nan 0.000 0.421 272 L N 1.038 122.244 121.223 -0.028 0.000 2.485 272 L HA 0.012 4.350 4.340 -0.004 0.000 0.275 272 L C 2.236 179.300 176.870 0.323 0.000 1.207 272 L CA 0.414 55.337 54.840 0.139 0.000 0.855 272 L CB 0.428 42.577 42.059 0.150 0.000 1.114 272 L HN 0.142 nan 8.230 nan 0.000 0.485 273 E N 0.767 121.154 120.200 0.312 0.000 2.102 273 E HA 0.018 4.365 4.350 -0.004 0.000 0.190 273 E C -0.175 176.671 176.600 0.410 0.000 0.971 273 E CA 0.497 57.087 56.400 0.317 0.000 0.821 273 E CB 0.298 30.125 29.700 0.213 0.000 0.777 273 E HN 0.604 nan 8.360 nan 0.000 0.460 274 T N 0.800 115.551 114.554 0.328 0.000 2.971 274 T HA 0.413 4.760 4.350 -0.004 0.000 0.304 274 T C -1.480 173.403 174.700 0.304 0.000 1.038 274 T CA -0.896 61.297 62.100 0.155 0.000 1.007 274 T CB 1.020 69.868 68.868 -0.033 0.000 1.055 274 T HN 0.381 nan 8.240 nan 0.000 0.451 275 W N 1.678 123.033 121.300 0.091 0.000 3.075 275 W HA 0.886 5.544 4.660 -0.004 0.000 0.334 275 W C -1.390 175.232 176.519 0.171 0.000 1.288 275 W CA -1.393 56.015 57.345 0.105 0.000 1.095 275 W CB 0.660 30.171 29.460 0.084 0.000 1.564 275 W HN 0.478 nan 8.180 nan 0.000 0.629 276 F N 2.551 122.618 119.950 0.194 0.000 2.539 276 F HA 0.491 5.015 4.527 -0.004 0.000 0.328 276 F C -1.064 174.779 175.800 0.073 0.000 1.148 276 F CA -1.949 56.083 58.000 0.052 0.000 0.940 276 F CB 0.836 39.865 39.000 0.048 0.000 1.194 276 F HN 0.118 nan 8.300 nan 0.000 0.438 277 I N 6.211 126.517 120.570 -0.439 0.000 2.312 277 I HA 0.344 4.511 4.170 -0.004 0.000 0.290 277 I C 0.256 175.971 176.117 -0.670 0.000 1.008 277 I CA -0.584 60.490 61.300 -0.378 0.000 1.226 277 I CB 1.141 39.002 38.000 -0.232 0.000 1.371 277 I HN 0.529 nan 8.210 nan 0.000 0.468 278 R N 3.399 123.618 120.500 -0.469 0.000 2.537 278 R HA 0.290 4.628 4.340 -0.004 0.000 0.280 278 R C 0.829 177.002 176.300 -0.212 0.000 1.058 278 R CA -0.145 55.741 56.100 -0.357 0.000 1.057 278 R CB 0.404 30.646 30.300 -0.096 0.000 0.973 278 R HN 0.826 nan 8.270 nan 0.000 0.438 279 G N 0.800 109.501 108.800 -0.165 0.000 2.225 279 G HA2 0.292 4.249 3.960 -0.004 0.000 0.245 279 G HA3 0.292 4.249 3.960 -0.004 0.000 0.245 279 G C 0.824 175.705 174.900 -0.031 0.000 1.249 279 G CA 0.276 45.324 45.100 -0.087 0.000 0.919 279 G HN 0.829 nan 8.290 nan 0.000 0.486 280 G N 0.337 109.126 108.800 -0.018 0.000 2.142 280 G HA2 0.129 4.087 3.960 -0.004 0.000 0.225 280 G HA3 0.129 4.087 3.960 -0.004 0.000 0.225 280 G C 0.340 175.334 174.900 0.156 0.000 1.015 280 G CA 0.732 45.891 45.100 0.099 0.000 0.716 280 G HN 2.205 nan 8.290 nan 0.000 0.508 281 S N -1.697 114.017 115.700 0.023 0.000 2.625 281 S HA 0.966 5.433 4.470 -0.004 0.000 0.271 281 S C -0.446 174.122 174.600 -0.053 0.000 1.161 281 S CA 0.206 58.416 58.200 0.016 0.000 0.820 281 S CB 2.086 65.282 63.200 -0.005 0.000 1.137 281 S HN 2.004 nan 8.310 nan 0.000 0.470 282 A N 0.194 122.972 122.820 -0.070 0.000 2.355 282 A HA 0.942 5.259 4.320 -0.004 0.000 0.317 282 A C 0.190 177.730 177.584 -0.073 0.000 1.094 282 A CA -0.369 51.627 52.037 -0.069 0.000 0.764 282 A CB 1.146 20.091 19.000 -0.092 0.000 1.230 282 A HN 1.605 nan 8.150 nan 0.000 0.448 283 G N -0.408 108.408 108.800 0.026 0.000 2.685 283 G HA2 0.837 4.795 3.960 -0.004 0.000 0.298 283 G HA3 0.837 4.795 3.960 -0.004 0.000 0.298 283 G C -0.663 174.326 174.900 0.148 0.000 1.277 283 G CA -0.180 44.970 45.100 0.083 0.000 0.986 283 G HN 1.799 nan 8.290 nan 0.000 0.487 284 A N -1.086 121.859 122.820 0.208 0.000 2.427 284 A HA 0.889 5.206 4.320 -0.004 0.000 0.298 284 A C -0.464 177.273 177.584 0.254 0.000 1.036 284 A CA 0.005 52.196 52.037 0.255 0.000 0.701 284 A CB 1.544 20.732 19.000 0.312 0.000 1.250 284 A HN 2.084 nan 8.150 nan 0.000 0.412 285 A N 2.066 124.964 122.820 0.129 0.000 2.386 285 A HA 0.781 5.099 4.320 -0.004 0.000 0.311 285 A C -1.011 176.595 177.584 0.036 0.000 1.068 285 A CA -0.435 51.550 52.037 -0.086 0.000 0.743 285 A CB 0.921 19.627 19.000 -0.491 0.000 1.258 285 A HN 0.861 nan 8.150 nan 0.000 0.429 286 L N 1.880 123.139 121.223 0.060 0.000 2.309 286 L HA 0.570 4.907 4.340 -0.004 0.000 0.282 286 L C -0.981 175.923 176.870 0.057 0.000 1.036 286 L CA -0.642 54.256 54.840 0.098 0.000 0.806 286 L CB 1.430 43.614 42.059 0.210 0.000 1.220 286 L HN 0.767 nan 8.230 nan 0.000 0.429 287 Y N 1.168 121.374 120.300 -0.157 0.000 2.421 287 Y HA 0.408 4.955 4.550 -0.004 0.000 0.339 287 Y C -0.594 175.104 175.900 -0.336 0.000 0.996 287 Y CA -0.848 57.077 58.100 -0.291 0.000 1.046 287 Y CB 2.197 40.392 38.460 -0.442 0.000 1.226 287 Y HN 0.458 nan 8.280 nan 0.000 0.445 288 T N 7.284 121.291 114.554 -0.911 0.000 2.743 288 T HA 0.366 4.714 4.350 -0.004 0.000 0.292 288 T C -0.653 173.408 174.700 -1.065 0.000 0.972 288 T CA -0.274 61.403 62.100 -0.705 0.000 0.967 288 T CB -0.336 68.311 68.868 -0.368 0.000 0.926 288 T HN 0.333 nan 8.240 nan 0.000 0.459 289 F N 2.670 122.317 119.950 -0.505 0.000 2.529 289 F HA 0.208 4.732 4.527 -0.004 0.000 0.365 289 F C 1.709 177.408 175.800 -0.169 0.000 1.102 289 F CA 0.153 57.975 58.000 -0.297 0.000 1.271 289 F CB 0.723 39.662 39.000 -0.101 0.000 1.120 289 F HN 0.490 nan 8.300 nan 0.000 0.579 290 K N 0.990 121.462 120.400 0.121 0.000 2.464 290 K HA 0.156 4.474 4.320 -0.004 0.000 0.206 290 K C -0.163 176.480 176.600 0.072 0.000 1.186 290 K CA 0.019 56.339 56.287 0.055 0.000 0.990 290 K CB 0.810 33.302 32.500 -0.013 0.000 1.003 290 K HN 0.502 nan 8.250 nan 0.000 0.562 291 Q N 1.208 121.144 119.800 0.227 0.000 2.356 291 Q HA 0.370 4.708 4.340 -0.004 0.000 0.270 291 Q C -2.691 173.537 176.000 0.380 0.000 1.058 291 Q CA -2.062 53.837 55.803 0.161 0.000 0.802 291 Q CB 2.463 31.214 28.738 0.021 0.000 1.303 291 Q HN -0.020 nan 8.270 nan 0.000 0.444 292 P HA 0.537 nan 4.420 nan 0.000 0.276 292 P C -0.007 177.501 177.300 0.347 0.000 1.261 292 P CA 0.225 63.514 63.100 0.316 0.000 0.800 292 P CB 1.070 32.921 31.700 0.251 0.000 1.066 293 G N -1.525 107.418 108.800 0.239 0.000 2.353 293 G HA2 0.040 3.998 3.960 -0.004 0.000 0.615 293 G HA3 0.040 3.998 3.960 -0.004 0.000 0.615 293 G C -1.584 173.393 174.900 0.129 0.000 1.280 293 G CA -0.638 44.541 45.100 0.130 0.000 1.000 293 G HN 0.417 nan 8.290 nan 0.000 0.516 294 V N 1.142 121.069 119.914 0.022 0.000 2.383 294 V HA 0.575 4.693 4.120 -0.004 0.000 0.275 294 V C -0.331 175.775 176.094 0.019 0.000 1.036 294 V CA -0.517 61.810 62.300 0.046 0.000 0.889 294 V CB 0.605 32.386 31.823 -0.071 0.000 0.985 294 V HN 0.580 nan 8.190 nan 0.000 0.459 295 Y N 2.396 122.747 120.300 0.086 0.000 2.403 295 Y HA 0.713 5.261 4.550 -0.004 0.000 0.323 295 Y C 0.576 176.594 175.900 0.196 0.000 1.226 295 Y CA -0.625 57.572 58.100 0.163 0.000 1.235 295 Y CB 1.439 40.051 38.460 0.254 0.000 1.248 295 Y HN 0.679 nan 8.280 nan 0.000 0.489 296 A N 1.747 124.789 122.820 0.371 0.000 2.324 296 A HA 0.563 4.881 4.320 -0.004 0.000 0.330 296 A C -2.052 175.760 177.584 0.379 0.000 1.165 296 A CA -0.553 51.715 52.037 0.386 0.000 0.813 296 A CB 0.356 19.532 19.000 0.293 0.000 1.197 296 A HN 0.661 nan 8.150 nan 0.000 0.484 297 Y N 3.566 124.003 120.300 0.228 0.000 2.328 297 Y HA 0.588 5.135 4.550 -0.004 0.000 0.333 297 Y C -1.032 175.038 175.900 0.284 0.000 0.958 297 Y CA -1.353 56.874 58.100 0.212 0.000 1.167 297 Y CB 1.149 39.736 38.460 0.211 0.000 1.151 297 Y HN 0.772 nan 8.280 nan 0.000 0.470 298 L N 2.977 124.067 121.223 -0.222 0.000 2.479 298 L HA 0.586 4.923 4.340 -0.004 0.000 0.255 298 L C -1.171 175.576 176.870 -0.206 0.000 1.026 298 L CA -1.317 53.415 54.840 -0.179 0.000 0.842 298 L CB 1.177 43.068 42.059 -0.281 0.000 1.444 298 L HN 0.547 nan 8.230 nan 0.000 0.409 299 N N 0.429 119.044 118.700 -0.142 0.000 2.420 299 N HA 0.053 4.791 4.740 -0.004 0.000 0.262 299 N C 0.139 175.575 175.510 -0.124 0.000 1.144 299 N CA 0.246 53.220 53.050 -0.127 0.000 0.952 299 N CB 0.194 38.636 38.487 -0.076 0.000 1.081 299 N HN 0.798 nan 8.380 nan 0.000 0.480 300 H N 3.102 122.080 119.070 -0.153 0.000 2.592 300 H HA 0.062 4.615 4.556 -0.004 0.000 0.291 300 H C -0.329 174.948 175.328 -0.085 0.000 1.052 300 H CA -0.009 55.959 56.048 -0.133 0.000 1.175 300 H CB -0.101 29.536 29.762 -0.210 0.000 1.378 300 H HN 0.522 nan 8.280 nan 0.000 0.576 301 N N 1.508 120.228 118.700 0.034 0.000 2.415 301 N HA -0.021 4.717 4.740 -0.004 0.000 0.250 301 N C 1.090 176.583 175.510 -0.027 0.000 1.127 301 N CA -0.121 52.943 53.050 0.023 0.000 0.945 301 N CB 0.399 38.895 38.487 0.015 0.000 1.196 301 N HN 0.355 nan 8.380 nan 0.000 0.499 302 L N 3.874 125.088 121.223 -0.016 0.000 2.275 302 L HA -0.078 4.259 4.340 -0.004 0.000 0.215 302 L C 1.935 178.865 176.870 0.101 0.000 1.119 302 L CA 0.681 55.539 54.840 0.031 0.000 0.790 302 L CB -0.098 41.978 42.059 0.029 0.000 0.919 302 L HN 0.576 nan 8.230 nan 0.000 0.443 303 I N -0.218 120.372 120.570 0.033 0.000 2.163 303 I HA -0.252 3.915 4.170 -0.004 0.000 0.240 303 I C 2.396 178.503 176.117 -0.016 0.000 1.081 303 I CA 1.338 62.649 61.300 0.019 0.000 1.353 303 I CB -0.367 37.633 38.000 -0.000 0.000 1.054 303 I HN 0.246 nan 8.210 nan 0.000 0.407 304 E N 1.189 121.363 120.200 -0.043 0.000 2.085 304 E HA -0.243 4.104 4.350 -0.004 0.000 0.194 304 E C 2.300 178.804 176.600 -0.159 0.000 0.994 304 E CA 1.416 57.764 56.400 -0.085 0.000 0.801 304 E CB -0.215 29.443 29.700 -0.069 0.000 0.743 304 E HN 0.550 nan 8.360 nan 0.000 0.453 305 A N 0.809 123.511 122.820 -0.197 0.000 1.832 305 A HA -0.130 4.187 4.320 -0.004 0.000 0.214 305 A C 1.888 179.230 177.584 -0.403 0.000 1.200 305 A CA 1.236 53.033 52.037 -0.400 0.000 0.610 305 A CB -0.744 17.941 19.000 -0.525 0.000 0.842 305 A HN 0.165 nan 8.150 nan 0.000 0.444 306 F N -0.388 119.470 119.950 -0.154 0.000 2.270 306 F HA 0.046 4.571 4.527 -0.004 0.000 0.295 306 F C 2.575 178.314 175.800 -0.102 0.000 1.087 306 F CA 1.172 59.100 58.000 -0.120 0.000 1.365 306 F CB 0.022 38.962 39.000 -0.099 0.000 1.056 306 F HN 0.145 nan 8.300 nan 0.000 0.506 307 E N 0.096 120.342 120.200 0.077 0.000 2.086 307 E HA 0.037 4.385 4.350 -0.004 0.000 0.190 307 E C 2.228 178.797 176.600 -0.052 0.000 0.975 307 E CA 0.932 57.338 56.400 0.009 0.000 0.813 307 E CB -0.176 29.523 29.700 -0.003 0.000 0.768 307 E HN 0.366 nan 8.360 nan 0.000 0.457 308 L N -1.377 119.794 121.223 -0.086 0.000 2.556 308 L HA 0.272 4.609 4.340 -0.004 0.000 0.226 308 L C 1.370 178.168 176.870 -0.120 0.000 1.089 308 L CA 0.613 55.380 54.840 -0.121 0.000 0.864 308 L CB 0.419 42.407 42.059 -0.119 0.000 1.067 308 L HN 0.249 nan 8.230 nan 0.000 0.477 309 G N 0.007 108.701 108.800 -0.176 0.000 2.227 309 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.168 309 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.168 309 G C 0.436 175.081 174.900 -0.425 0.000 1.006 309 G CA -0.151 44.814 45.100 -0.225 0.000 0.684 309 G HN 0.280 nan 8.290 nan 0.000 0.489 310 A N 0.263 122.775 122.820 -0.514 0.000 3.063 310 A HA 0.860 5.178 4.320 -0.004 0.000 0.263 310 A C 0.704 177.509 177.584 -1.299 0.000 1.736 310 A CA 1.227 52.710 52.037 -0.924 0.000 1.408 310 A CB -0.758 17.965 19.000 -0.461 0.000 1.108 310 A HN 2.075 nan 8.150 nan 0.000 0.621 311 A N 0.014 122.051 122.820 -1.304 0.000 2.517 311 A HA 0.800 5.118 4.320 -0.004 0.000 0.297 311 A C -0.043 177.266 177.584 -0.458 0.000 1.050 311 A CA 0.083 51.635 52.037 -0.808 0.000 0.694 311 A CB 0.963 19.539 19.000 -0.707 0.000 1.277 311 A HN 1.406 nan 8.150 nan 0.000 0.400 312 G N -0.209 108.582 108.800 -0.014 0.000 3.015 312 G HA2 0.703 4.661 3.960 -0.004 0.000 0.281 312 G HA3 0.703 4.661 3.960 -0.004 0.000 0.281 312 G C -1.239 173.700 174.900 0.066 0.000 1.386 312 G CA -0.553 44.578 45.100 0.052 0.000 0.959 312 G HN 0.842 nan 8.290 nan 0.000 0.522 313 H N -1.349 117.807 119.070 0.143 0.000 2.690 313 H HA 0.558 5.112 4.556 -0.004 0.000 0.368 313 H C -0.722 174.667 175.328 0.102 0.000 1.150 313 H CA -0.701 55.425 56.048 0.129 0.000 1.174 313 H CB 2.701 32.513 29.762 0.084 0.000 1.684 313 H HN 0.201 nan 8.280 nan 0.000 0.538 314 I N 2.386 123.122 120.570 0.276 0.000 2.439 314 I HA 0.210 4.378 4.170 -0.004 0.000 0.285 314 I C -0.573 175.614 176.117 0.117 0.000 1.021 314 I CA -0.639 60.736 61.300 0.126 0.000 1.091 314 I CB 1.825 39.884 38.000 0.098 0.000 1.242 314 I HN 0.325 nan 8.210 nan 0.000 0.439 315 K N 6.127 126.549 120.400 0.037 0.000 2.253 315 K HA 0.584 4.901 4.320 -0.004 0.000 0.277 315 K C -1.277 175.300 176.600 -0.038 0.000 1.053 315 K CA -0.394 55.913 56.287 0.033 0.000 0.892 315 K CB 1.154 33.672 32.500 0.030 0.000 1.102 315 K HN 0.428 nan 8.250 nan 0.000 0.469 316 V N 3.014 122.918 119.914 -0.017 0.000 2.448 316 V HA 0.213 4.330 4.120 -0.004 0.000 0.295 316 V C -0.406 175.694 176.094 0.009 0.000 1.025 316 V CA -0.917 61.310 62.300 -0.121 0.000 0.859 316 V CB 1.633 33.276 31.823 -0.300 0.000 0.988 316 V HN 0.722 nan 8.190 nan 0.000 0.431 317 E N 2.073 122.271 120.200 -0.002 0.000 2.283 317 E HA 0.837 5.184 4.350 -0.004 0.000 0.271 317 E C 0.515 177.152 176.600 0.062 0.000 1.031 317 E CA 0.165 56.589 56.400 0.041 0.000 0.868 317 E CB 1.800 31.520 29.700 0.033 0.000 1.094 317 E HN 1.507 nan 8.360 nan 0.000 0.401 318 G N 0.042 108.892 108.800 0.083 0.000 2.302 318 G HA2 0.144 4.101 3.960 -0.004 0.000 0.276 318 G HA3 0.144 4.101 3.960 -0.004 0.000 0.276 318 G C -1.125 173.846 174.900 0.119 0.000 1.316 318 G CA -0.675 44.479 45.100 0.090 0.000 0.988 318 G HN 0.515 nan 8.290 nan 0.000 0.479 319 K N 0.059 120.528 120.400 0.114 0.000 2.185 319 K HA 0.455 4.773 4.320 -0.004 0.000 0.269 319 K C -0.085 176.619 176.600 0.174 0.000 0.987 319 K CA -0.622 55.749 56.287 0.140 0.000 0.865 319 K CB 1.629 34.188 32.500 0.098 0.000 1.090 319 K HN 0.630 nan 8.250 nan 0.000 0.450 320 W N 3.727 125.060 121.300 0.055 0.000 2.223 320 W HA 0.065 4.723 4.660 -0.004 0.000 0.334 320 W C -0.089 176.463 176.519 0.056 0.000 1.334 320 W CA 0.372 57.752 57.345 0.059 0.000 1.246 320 W CB 0.405 29.892 29.460 0.045 0.000 1.184 320 W HN 0.577 nan 8.180 nan 0.000 0.563 321 N N 4.546 122.836 118.700 -0.684 0.000 2.511 321 N HA 0.031 4.768 4.740 -0.004 0.000 0.249 321 N C 0.192 175.414 175.510 -0.480 0.000 0.971 321 N CA -0.135 52.665 53.050 -0.417 0.000 0.938 321 N CB 0.722 39.017 38.487 -0.319 0.000 1.131 321 N HN 0.310 nan 8.380 nan 0.000 0.505 322 D N 1.521 121.883 120.400 -0.063 0.000 2.312 322 D HA -0.053 4.585 4.640 -0.004 0.000 0.211 322 D C 0.597 176.929 176.300 0.054 0.000 0.964 322 D CA 0.766 54.849 54.000 0.138 0.000 0.877 322 D CB 0.472 41.397 40.800 0.207 0.000 0.924 322 D HN 0.576 nan 8.370 nan 0.000 0.515 323 D N -0.217 120.174 120.400 -0.015 0.000 2.149 323 D HA -0.052 4.586 4.640 -0.004 0.000 0.201 323 D C 2.268 178.553 176.300 -0.026 0.000 0.972 323 D CA 0.354 54.348 54.000 -0.010 0.000 0.835 323 D CB 0.130 40.920 40.800 -0.018 0.000 0.966 323 D HN 0.281 nan 8.370 nan 0.000 0.476 324 L N -0.623 120.548 121.223 -0.087 0.000 2.072 324 L HA 0.045 4.383 4.340 -0.004 0.000 0.205 324 L C 1.270 178.121 176.870 -0.032 0.000 1.079 324 L CA 0.673 55.463 54.840 -0.082 0.000 0.752 324 L CB 0.079 42.047 42.059 -0.153 0.000 0.906 324 L HN 0.011 nan 8.230 nan 0.000 0.436 325 M N -0.627 118.958 119.600 -0.024 0.000 2.365 325 M HA 0.323 4.801 4.480 -0.004 0.000 0.288 325 M C -1.722 174.799 176.300 0.368 0.000 1.152 325 M CA -0.524 54.876 55.300 0.167 0.000 0.948 325 M CB 2.228 34.979 32.600 0.251 0.000 1.729 325 M HN -0.216 nan 8.290 nan 0.000 0.487 326 K N 3.058 123.630 120.400 0.287 0.000 2.535 326 K HA 0.293 4.610 4.320 -0.004 0.000 0.251 326 K C -1.515 175.176 176.600 0.152 0.000 0.942 326 K CA -0.508 55.937 56.287 0.263 0.000 0.798 326 K CB 2.431 35.043 32.500 0.186 0.000 1.267 326 K HN 0.833 nan 8.250 nan 0.000 0.434 327 Q N 5.959 125.818 119.800 0.097 0.000 2.348 327 Q HA 0.072 4.410 4.340 -0.004 0.000 0.251 327 Q C 0.775 176.796 176.000 0.035 0.000 1.113 327 Q CA -0.293 55.533 55.803 0.039 0.000 0.902 327 Q CB 0.473 29.200 28.738 -0.018 0.000 1.333 327 Q HN 0.618 nan 8.270 nan 0.000 0.457 328 I N 2.375 122.968 120.570 0.040 0.000 2.193 328 I HA -0.105 4.062 4.170 -0.004 0.000 0.240 328 I C 0.481 176.609 176.117 0.018 0.000 1.084 328 I CA 1.417 62.736 61.300 0.032 0.000 1.365 328 I CB -0.409 37.611 38.000 0.034 0.000 1.064 328 I HN 0.479 nan 8.210 nan 0.000 0.410 329 K N 1.408 121.816 120.400 0.013 0.000 2.535 329 K HA 0.540 4.858 4.320 -0.004 0.000 0.253 329 K C -0.544 176.055 176.600 -0.001 0.000 0.953 329 K CA -0.422 55.868 56.287 0.005 0.000 0.863 329 K CB 2.148 34.652 32.500 0.006 0.000 1.111 329 K HN 0.023 nan 8.250 nan 0.000 0.431 330 A N 4.175 126.989 122.820 -0.009 0.000 2.448 330 A HA 0.309 4.626 4.320 -0.004 0.000 0.239 330 A C -1.914 175.662 177.584 -0.013 0.000 1.080 330 A CA -0.682 51.345 52.037 -0.017 0.000 0.779 330 A CB -0.685 18.301 19.000 -0.024 0.000 1.026 330 A HN 0.397 nan 8.150 nan 0.000 0.499 331 P HA 0.374 nan 4.420 nan 0.000 0.263 331 P C -0.456 176.836 177.300 -0.013 0.000 1.195 331 P CA 0.882 63.974 63.100 -0.014 0.000 0.762 331 P CB 0.596 32.286 31.700 -0.017 0.000 0.799 332 A N 4.335 127.150 122.820 -0.010 0.000 2.606 332 A HA 0.687 5.005 4.320 -0.004 0.000 0.293 332 A C -2.704 174.876 177.584 -0.007 0.000 1.082 332 A CA -1.352 50.680 52.037 -0.009 0.000 0.685 332 A CB -0.178 18.818 19.000 -0.007 0.000 1.284 332 A HN 0.337 nan 8.150 nan 0.000 0.408 333 P HA 0.244 nan 4.420 nan 0.000 0.265 333 P C -0.515 176.783 177.300 -0.005 0.000 1.187 333 P CA 0.211 63.307 63.100 -0.006 0.000 0.766 333 P CB 0.081 31.777 31.700 -0.006 0.000 0.820 334 I N 4.396 124.963 120.570 -0.005 0.000 2.662 334 I HA -0.002 4.165 4.170 -0.004 0.000 0.285 334 I C -0.994 175.121 176.117 -0.003 0.000 1.161 334 I CA -1.257 60.041 61.300 -0.003 0.000 1.415 334 I CB -0.582 37.415 38.000 -0.004 0.000 1.385 334 I HN 0.404 nan 8.210 nan 0.000 0.552 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 335 P CB 0.000 31.700 31.700 -0.000 0.000 0.726