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 1oe3_1_A 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 APIPR 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 0.000 176.202 176.300 -0.163 0.000 2.045 2 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 2 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 3 A N 3.230 125.827 122.820 -0.372 0.000 2.024 3 A HA -0.145 4.176 4.320 0.002 0.000 0.220 3 A C 1.490 178.898 177.584 -0.293 0.000 1.164 3 A CA 1.492 53.161 52.037 -0.614 0.000 0.643 3 A CB -0.173 18.035 19.000 -1.320 0.000 0.806 3 A HN 0.594 nan 8.150 nan 0.000 0.451 4 D N -0.258 120.035 120.400 -0.178 0.000 2.263 4 D HA -0.087 4.554 4.640 0.002 0.000 0.208 4 D C 1.480 177.754 176.300 -0.043 0.000 0.971 4 D CA 1.129 55.083 54.000 -0.077 0.000 0.867 4 D CB -0.086 40.678 40.800 -0.061 0.000 0.929 4 D HN 0.532 nan 8.370 nan 0.000 0.492 5 K N -0.419 119.947 120.400 -0.057 0.000 2.358 5 K HA 0.204 4.526 4.320 0.002 0.000 0.197 5 K C 0.600 177.189 176.600 -0.018 0.000 1.025 5 K CA -0.143 56.124 56.287 -0.033 0.000 1.104 5 K CB 1.021 33.501 32.500 -0.034 0.000 0.855 5 K HN 0.056 nan 8.250 nan 0.000 0.531 6 L N 2.073 123.280 121.223 -0.026 0.000 2.421 6 L HA 0.277 4.618 4.340 0.002 0.000 0.263 6 L C -2.169 174.741 176.870 0.065 0.000 1.122 6 L CA -2.278 52.553 54.840 -0.014 0.000 0.804 6 L CB 0.327 42.340 42.059 -0.077 0.000 1.150 6 L HN -0.159 nan 8.230 nan 0.000 0.457 7 P HA 0.104 nan 4.420 nan 0.000 0.271 7 P C -1.086 176.273 177.300 0.097 0.000 1.218 7 P CA 0.050 63.196 63.100 0.078 0.000 0.780 7 P CB 0.358 32.072 31.700 0.023 0.000 0.901 8 H N 0.164 119.195 119.070 -0.065 0.000 2.463 8 H HA 0.478 5.035 4.556 0.002 0.000 0.332 8 H C 0.202 175.481 175.328 -0.082 0.000 1.127 8 H CA -0.415 55.586 56.048 -0.078 0.000 1.238 8 H CB 1.645 31.359 29.762 -0.081 0.000 1.478 8 H HN 0.419 nan 8.280 nan 0.000 0.499 9 T N 0.292 114.829 114.554 -0.028 0.000 2.900 9 T HA 0.455 4.806 4.350 0.002 0.000 0.295 9 T C -0.557 174.054 174.700 -0.148 0.000 1.044 9 T CA -1.239 60.817 62.100 -0.073 0.000 0.995 9 T CB 2.343 71.163 68.868 -0.079 0.000 1.072 9 T HN 0.449 nan 8.240 nan 0.000 0.473 10 K N 1.616 121.925 120.400 -0.151 0.000 2.182 10 K HA 0.693 5.015 4.320 0.002 0.000 0.262 10 K C -1.057 175.386 176.600 -0.262 0.000 0.957 10 K CA -0.959 55.198 56.287 -0.216 0.000 0.842 10 K CB 2.292 34.714 32.500 -0.129 0.000 1.099 10 K HN 0.423 nan 8.250 nan 0.000 0.438 11 V N 2.250 121.911 119.914 -0.422 0.000 2.459 11 V HA 0.208 4.329 4.120 0.002 0.000 0.295 11 V C -0.204 175.750 176.094 -0.234 0.000 1.029 11 V CA -0.760 61.299 62.300 -0.402 0.000 0.874 11 V CB 1.915 33.321 31.823 -0.695 0.000 0.985 11 V HN 0.770 nan 8.190 nan 0.000 0.438 12 T N 6.713 121.186 114.554 -0.135 0.000 2.729 12 T HA 0.478 4.830 4.350 0.002 0.000 0.296 12 T C 0.064 174.766 174.700 0.003 0.000 0.928 12 T CA -0.091 61.986 62.100 -0.038 0.000 1.045 12 T CB 0.132 68.996 68.868 -0.006 0.000 0.902 12 T HN 0.320 nan 8.240 nan 0.000 0.500 13 L N 3.622 124.885 121.223 0.067 0.000 2.453 13 L HA 0.578 4.919 4.340 0.002 0.000 0.261 13 L C 0.534 177.491 176.870 0.145 0.000 1.179 13 L CA -0.591 54.335 54.840 0.143 0.000 0.813 13 L CB 0.607 42.762 42.059 0.160 0.000 1.110 13 L HN 0.427 nan 8.230 nan 0.000 0.466 14 V N -0.695 119.329 119.914 0.184 0.000 3.001 14 V HA 0.859 4.981 4.120 0.002 0.000 0.314 14 V C -0.061 176.111 176.094 0.130 0.000 1.099 14 V CA -0.973 61.413 62.300 0.145 0.000 0.989 14 V CB 1.640 33.554 31.823 0.152 0.000 1.040 14 V HN 0.822 nan 8.190 nan 0.000 0.434 15 A N 3.266 126.148 122.820 0.103 0.000 2.425 15 A HA 0.740 5.062 4.320 0.002 0.000 0.249 15 A C -2.285 175.356 177.584 0.095 0.000 1.084 15 A CA -1.317 50.774 52.037 0.091 0.000 0.781 15 A CB -0.549 18.493 19.000 0.069 0.000 1.019 15 A HN 0.852 nan 8.150 nan 0.000 0.490 16 P HA 0.073 nan 4.420 nan 0.000 0.267 16 P C -1.861 175.484 177.300 0.076 0.000 1.201 16 P CA -0.621 62.529 63.100 0.083 0.000 0.775 16 P CB 0.176 31.916 31.700 0.067 0.000 0.854 17 P HA 0.018 nan 4.420 nan 0.000 0.255 17 P C -0.089 177.346 177.300 0.224 0.000 1.248 17 P CA 0.518 63.689 63.100 0.119 0.000 0.807 17 P CB 0.473 32.204 31.700 0.052 0.000 1.150 18 Q N 0.240 120.155 119.800 0.191 0.000 2.471 18 Q HA 0.302 4.644 4.340 0.002 0.000 0.223 18 Q C 0.018 176.087 176.000 0.115 0.000 1.045 18 Q CA -0.205 55.696 55.803 0.164 0.000 0.956 18 Q CB 0.977 29.797 28.738 0.135 0.000 1.249 18 Q HN -0.073 nan 8.270 nan 0.000 0.549 19 V N 0.783 120.746 119.914 0.082 0.000 2.656 19 V HA 0.157 4.279 4.120 0.002 0.000 0.307 19 V C -0.391 175.761 176.094 0.097 0.000 1.051 19 V CA -1.065 61.269 62.300 0.058 0.000 0.893 19 V CB 1.413 33.239 31.823 0.006 0.000 0.999 19 V HN 0.899 nan 8.190 nan 0.000 0.426 20 H N 4.247 123.418 119.070 0.169 0.000 2.929 20 H HA 0.320 4.877 4.556 0.002 0.000 0.358 20 H C -2.626 172.855 175.328 0.255 0.000 1.111 20 H CA -1.627 54.528 56.048 0.179 0.000 1.409 20 H CB -0.391 29.477 29.762 0.176 0.000 1.373 20 H HN 0.386 nan 8.280 nan 0.000 0.610 21 P HA 0.077 nan 4.420 nan 0.000 0.266 21 P C -0.570 176.918 177.300 0.314 0.000 1.195 21 P CA 0.628 63.840 63.100 0.187 0.000 0.768 21 P CB 0.345 32.120 31.700 0.125 0.000 0.838 22 H N -0.652 118.477 119.070 0.098 0.000 3.042 22 H HA 0.409 4.967 4.556 0.003 0.000 0.346 22 H C -1.121 174.260 175.328 0.089 0.000 1.294 22 H CA -0.891 55.230 56.048 0.123 0.000 1.141 22 H CB 0.936 30.742 29.762 0.072 0.000 1.872 22 H HN 0.327 nan 8.280 nan 0.000 0.541 23 E N 0.886 121.211 120.200 0.209 0.000 2.343 23 E HA 0.129 4.481 4.350 0.002 0.000 0.269 23 E C 0.270 177.040 176.600 0.283 0.000 1.047 23 E CA -0.392 56.089 56.400 0.135 0.000 0.874 23 E CB 2.200 31.955 29.700 0.092 0.000 1.033 23 E HN 0.529 nan 8.360 nan 0.000 0.409 24 Q N 0.857 120.715 119.800 0.097 0.000 1.786 24 Q HA 0.189 4.531 4.340 0.002 0.000 0.353 24 Q C 0.203 176.311 176.000 0.179 0.000 0.943 24 Q CA -0.013 55.849 55.803 0.098 0.000 0.879 24 Q CB -0.113 28.516 28.738 -0.182 0.000 1.049 24 Q HN 0.605 nan 8.270 nan 0.000 0.435 25 A N 0.845 123.699 122.820 0.056 0.000 2.498 25 A HA 0.301 4.622 4.320 0.002 0.000 0.239 25 A C -0.079 177.481 177.584 -0.040 0.000 1.068 25 A CA 0.498 52.545 52.037 0.017 0.000 0.766 25 A CB 0.399 19.395 19.000 -0.006 0.000 1.003 25 A HN 0.291 nan 8.150 nan 0.000 0.497 26 T N 0.487 114.970 114.554 -0.120 0.000 2.903 26 T HA 0.436 4.788 4.350 0.002 0.000 0.299 26 T C 0.561 175.185 174.700 -0.126 0.000 1.093 26 T CA -0.672 61.325 62.100 -0.172 0.000 1.002 26 T CB 1.149 69.792 68.868 -0.375 0.000 1.127 26 T HN 0.617 nan 8.240 nan 0.000 0.488 27 K N 1.276 121.618 120.400 -0.097 0.000 2.400 27 K HA 0.174 4.495 4.320 0.002 0.000 0.194 27 K C 0.973 177.530 176.600 -0.072 0.000 1.033 27 K CA -0.072 56.173 56.287 -0.071 0.000 1.021 27 K CB 0.215 32.684 32.500 -0.052 0.000 0.808 27 K HN 0.438 nan 8.250 nan 0.000 0.505 28 S N 0.672 116.314 115.700 -0.097 0.000 2.568 28 S HA 0.188 4.659 4.470 0.002 0.000 0.282 28 S C 0.513 175.072 174.600 -0.068 0.000 1.338 28 S CA -0.569 57.583 58.200 -0.080 0.000 1.045 28 S CB 0.589 63.731 63.200 -0.096 0.000 0.873 28 S HN 0.331 nan 8.310 nan 0.000 0.516 29 G N 3.401 112.177 108.800 -0.040 0.000 2.588 29 G HA2 0.493 4.454 3.960 0.002 0.000 0.281 29 G HA3 0.493 4.454 3.960 0.002 0.000 0.281 29 G C -2.782 172.111 174.900 -0.012 0.000 1.236 29 G CA -1.337 43.750 45.100 -0.022 0.000 0.969 29 G HN 0.591 nan 8.290 nan 0.000 0.504 30 P HA 0.236 nan 4.420 nan 0.000 0.268 30 P C -0.620 176.699 177.300 0.031 0.000 1.205 30 P CA 0.212 63.334 63.100 0.038 0.000 0.771 30 P CB 0.730 32.475 31.700 0.076 0.000 0.858 31 K N 0.709 121.127 120.400 0.030 0.000 2.482 31 K HA 0.503 4.824 4.320 0.002 0.000 0.257 31 K C -1.127 175.442 176.600 -0.051 0.000 0.969 31 K CA -1.143 55.130 56.287 -0.023 0.000 0.842 31 K CB 2.055 34.532 32.500 -0.038 0.000 1.359 31 K HN 0.023 nan 8.250 nan 0.000 0.441 32 V N 2.578 122.357 119.914 -0.226 0.000 2.389 32 V HA 0.148 4.269 4.120 0.002 0.000 0.264 32 V C -0.391 175.498 176.094 -0.342 0.000 1.049 32 V CA -0.677 61.398 62.300 -0.376 0.000 0.932 32 V CB 0.924 32.209 31.823 -0.897 0.000 1.011 32 V HN 0.404 nan 8.190 nan 0.000 0.475 33 V N 5.438 125.214 119.914 -0.230 0.000 2.350 33 V HA 0.331 4.453 4.120 0.002 0.000 0.276 33 V C 0.255 176.124 176.094 -0.375 0.000 1.028 33 V CA -0.644 61.479 62.300 -0.294 0.000 0.860 33 V CB 1.140 32.831 31.823 -0.219 0.000 0.990 33 V HN 0.877 nan 8.190 nan 0.000 0.453 34 E N 4.585 124.533 120.200 -0.420 0.000 2.197 34 E HA 0.606 4.958 4.350 0.002 0.000 0.281 34 E C -1.350 174.971 176.600 -0.466 0.000 0.995 34 E CA -0.199 56.028 56.400 -0.288 0.000 0.808 34 E CB 1.458 31.079 29.700 -0.132 0.000 1.093 34 E HN 0.540 nan 8.360 nan 0.000 0.394 35 F N 0.371 120.275 119.950 -0.077 0.000 2.588 35 F HA 0.417 4.946 4.527 0.002 0.000 0.314 35 F C 0.330 176.109 175.800 -0.034 0.000 1.069 35 F CA -0.888 57.072 58.000 -0.067 0.000 0.931 35 F CB 2.358 41.312 39.000 -0.077 0.000 1.260 35 F HN 0.186 nan 8.300 nan 0.000 0.465 36 T N 2.984 117.642 114.554 0.173 0.000 2.861 36 T HA 0.749 5.101 4.350 0.002 0.000 0.287 36 T C -1.004 173.758 174.700 0.104 0.000 1.003 36 T CA -0.512 61.655 62.100 0.111 0.000 0.977 36 T CB 0.687 69.599 68.868 0.072 0.000 0.996 36 T HN 0.574 nan 8.240 nan 0.000 0.448 37 M N 3.082 122.738 119.600 0.094 0.000 2.457 37 M HA 0.416 4.898 4.480 0.002 0.000 0.300 37 M C -0.799 175.572 176.300 0.118 0.000 1.141 37 M CA -0.780 54.583 55.300 0.105 0.000 0.901 37 M CB 2.841 35.502 32.600 0.102 0.000 1.687 37 M HN 0.508 nan 8.290 nan 0.000 0.449 38 T N 3.139 117.756 114.554 0.104 0.000 2.786 38 T HA 0.571 4.922 4.350 0.002 0.000 0.283 38 T C -0.125 174.598 174.700 0.039 0.000 0.992 38 T CA -0.517 61.623 62.100 0.068 0.000 0.954 38 T CB 0.721 69.617 68.868 0.046 0.000 0.934 38 T HN 0.425 nan 8.240 nan 0.000 0.440 39 I N 2.928 123.488 120.570 -0.017 0.000 2.588 39 I HA 0.192 4.364 4.170 0.002 0.000 0.283 39 I C 0.811 176.845 176.117 -0.138 0.000 1.119 39 I CA 0.145 61.346 61.300 -0.165 0.000 1.419 39 I CB 0.512 38.314 38.000 -0.331 0.000 1.394 39 I HN 0.560 nan 8.210 nan 0.000 0.562 40 E N 6.385 126.483 120.200 -0.171 0.000 2.255 40 E HA 0.282 4.634 4.350 0.002 0.000 0.256 40 E C -1.137 175.365 176.600 -0.164 0.000 0.887 40 E CA -0.640 55.686 56.400 -0.124 0.000 0.782 40 E CB 1.048 30.704 29.700 -0.074 0.000 1.214 40 E HN 0.525 nan 8.360 nan 0.000 0.417 41 E N 3.969 124.089 120.200 -0.134 0.000 2.289 41 E HA 0.235 4.587 4.350 0.002 0.000 0.278 41 E C -0.662 175.888 176.600 -0.084 0.000 1.032 41 E CA -0.069 56.257 56.400 -0.124 0.000 0.854 41 E CB 1.029 30.683 29.700 -0.077 0.000 1.046 41 E HN 0.391 nan 8.360 nan 0.000 0.409 42 K N 1.336 121.683 120.400 -0.088 0.000 2.587 42 K HA 0.329 4.651 4.320 0.002 0.000 0.276 42 K C -1.267 175.300 176.600 -0.055 0.000 0.956 42 K CA -1.105 55.146 56.287 -0.059 0.000 0.857 42 K CB 1.384 33.848 32.500 -0.059 0.000 1.431 42 K HN 0.161 nan 8.250 nan 0.000 0.420 43 K N 2.907 123.289 120.400 -0.029 0.000 2.322 43 K HA 0.265 4.586 4.320 0.002 0.000 0.283 43 K C -0.907 175.668 176.600 -0.041 0.000 1.042 43 K CA -0.130 56.145 56.287 -0.020 0.000 0.958 43 K CB 0.601 33.105 32.500 0.007 0.000 0.984 43 K HN 0.630 nan 8.250 nan 0.000 0.473 44 M N 3.592 123.158 119.600 -0.058 0.000 2.464 44 M HA 0.250 4.731 4.480 0.002 0.000 0.308 44 M C -0.914 175.337 176.300 -0.082 0.000 1.127 44 M CA -1.204 54.051 55.300 -0.075 0.000 0.913 44 M CB 2.308 34.845 32.600 -0.105 0.000 1.689 44 M HN 0.186 nan 8.290 nan 0.000 0.445 45 V N 3.920 123.789 119.914 -0.075 0.000 2.455 45 V HA 0.085 4.207 4.120 0.002 0.000 0.273 45 V C 0.644 176.672 176.094 -0.110 0.000 1.045 45 V CA -0.086 62.164 62.300 -0.083 0.000 0.976 45 V CB 0.550 32.340 31.823 -0.055 0.000 0.993 45 V HN 0.841 nan 8.190 nan 0.000 0.475 46 I N 1.003 121.475 120.570 -0.163 0.000 4.082 46 I HA 0.440 4.612 4.170 0.002 0.000 0.337 46 I C 0.277 176.289 176.117 -0.175 0.000 1.352 46 I CA -0.026 61.153 61.300 -0.202 0.000 1.097 46 I CB 0.064 37.880 38.000 -0.305 0.000 1.048 46 I HN 0.653 nan 8.210 nan 0.000 0.393 47 D N -0.433 119.895 120.400 -0.121 0.000 2.752 47 D HA 0.193 4.835 4.640 0.002 0.000 0.313 47 D C -0.079 176.210 176.300 -0.018 0.000 1.225 47 D CA -0.157 53.820 54.000 -0.038 0.000 0.976 47 D CB 0.298 41.127 40.800 0.048 0.000 1.443 47 D HN 0.010 nan 8.370 nan 0.000 0.515 48 D N -1.500 118.904 120.400 0.007 0.000 2.340 48 D HA -0.027 4.614 4.640 0.002 0.000 0.220 48 D C 0.679 176.990 176.300 0.018 0.000 1.039 48 D CA 0.386 54.390 54.000 0.007 0.000 0.866 48 D CB -0.158 40.648 40.800 0.011 0.000 0.913 48 D HN 0.550 nan 8.370 nan 0.000 0.523 49 K N -1.453 118.966 120.400 0.031 0.000 2.438 49 K HA 0.435 4.757 4.320 0.002 0.000 0.205 49 K C 1.133 177.755 176.600 0.036 0.000 1.033 49 K CA -0.039 56.273 56.287 0.041 0.000 1.089 49 K CB 0.270 32.810 32.500 0.067 0.000 0.857 49 K HN 0.024 nan 8.250 nan 0.000 0.522 50 G N 0.978 109.786 108.800 0.014 0.000 2.157 50 G HA2 -0.243 3.719 3.960 0.002 0.000 0.239 50 G HA3 -0.243 3.719 3.960 0.002 0.000 0.239 50 G C 0.032 174.927 174.900 -0.008 0.000 0.982 50 G CA 0.143 45.243 45.100 0.002 0.000 0.650 50 G HN 0.344 nan 8.290 nan 0.000 0.527 51 T N 2.129 116.671 114.554 -0.020 0.000 2.902 51 T HA 0.464 4.816 4.350 0.002 0.000 0.301 51 T C 0.910 175.536 174.700 -0.123 0.000 1.012 51 T CA 1.014 63.070 62.100 -0.074 0.000 1.151 51 T CB 1.135 69.881 68.868 -0.203 0.000 0.946 51 T HN 1.011 nan 8.240 nan 0.000 0.542 52 T N 1.071 115.573 114.554 -0.086 0.000 2.925 52 T HA 0.679 5.030 4.350 0.002 0.000 0.285 52 T C -0.669 173.991 174.700 -0.067 0.000 1.021 52 T CA -1.107 60.950 62.100 -0.072 0.000 1.042 52 T CB 1.336 70.191 68.868 -0.021 0.000 1.037 52 T HN 0.353 nan 8.240 nan 0.000 0.481 53 L N 1.714 122.898 121.223 -0.065 0.000 2.341 53 L HA 0.456 4.798 4.340 0.002 0.000 0.278 53 L C -0.240 176.635 176.870 0.009 0.000 1.005 53 L CA -0.469 54.352 54.840 -0.031 0.000 0.818 53 L CB 1.864 43.865 42.059 -0.098 0.000 1.259 53 L HN 0.629 nan 8.230 nan 0.000 0.418 54 Q N 4.474 124.318 119.800 0.074 0.000 2.431 54 Q HA 0.417 4.759 4.340 0.002 0.000 0.234 54 Q C -0.321 175.659 176.000 -0.033 0.000 1.203 54 Q CA 0.018 55.853 55.803 0.054 0.000 0.902 54 Q CB 0.828 29.640 28.738 0.123 0.000 1.455 54 Q HN 0.769 nan 8.270 nan 0.000 0.515 55 A N 3.377 126.143 122.820 -0.090 0.000 2.269 55 A HA 0.832 5.153 4.320 0.002 0.000 0.319 55 A C -0.153 177.298 177.584 -0.221 0.000 1.110 55 A CA -0.476 51.463 52.037 -0.162 0.000 0.847 55 A CB 0.920 19.821 19.000 -0.165 0.000 1.161 55 A HN 0.685 nan 8.150 nan 0.000 0.497 56 M N 1.371 120.802 119.600 -0.282 0.000 2.267 56 M HA 0.437 4.919 4.480 0.002 0.000 0.289 56 M C -0.639 175.458 176.300 -0.338 0.000 1.043 56 M CA -0.335 54.759 55.300 -0.342 0.000 0.928 56 M CB 2.510 34.840 32.600 -0.449 0.000 1.613 56 M HN 0.860 nan 8.290 nan 0.000 0.450 57 T N -0.878 113.468 114.554 -0.346 0.000 2.903 57 T HA 0.723 5.074 4.350 0.002 0.000 0.299 57 T C -0.967 173.547 174.700 -0.310 0.000 1.093 57 T CA -0.678 61.263 62.100 -0.265 0.000 1.002 57 T CB 1.255 70.031 68.868 -0.153 0.000 1.127 57 T HN 0.304 nan 8.240 nan 0.000 0.488 58 F N 2.415 122.330 119.950 -0.058 0.000 2.421 58 F HA 0.431 4.959 4.527 0.002 0.000 0.358 58 F C 1.295 177.095 175.800 -0.000 0.000 1.115 58 F CA -0.284 57.712 58.000 -0.008 0.000 1.160 58 F CB 0.280 39.341 39.000 0.102 0.000 1.123 58 F HN 0.760 nan 8.300 nan 0.000 0.508 59 N N 2.134 120.924 118.700 0.150 0.000 2.782 59 N HA -0.199 4.542 4.740 0.002 0.000 0.251 59 N C 0.986 176.528 175.510 0.052 0.000 1.101 59 N CA 1.330 54.440 53.050 0.099 0.000 0.764 59 N CB -1.179 37.381 38.487 0.122 0.000 1.122 59 N HN 1.077 nan 8.380 nan 0.000 0.561 60 G N -2.460 106.347 108.800 0.012 0.000 2.176 60 G HA2 -0.244 3.718 3.960 0.002 0.000 0.253 60 G HA3 -0.244 3.718 3.960 0.002 0.000 0.253 60 G C -0.014 174.869 174.900 -0.028 0.000 0.979 60 G CA 0.998 46.087 45.100 -0.018 0.000 0.641 60 G HN 1.498 nan 8.290 nan 0.000 0.530 61 S N -0.838 114.855 115.700 -0.012 0.000 2.599 61 S HA 0.852 5.324 4.470 0.002 0.000 0.294 61 S C -0.498 174.057 174.600 -0.074 0.000 1.094 61 S CA -0.867 57.315 58.200 -0.031 0.000 0.931 61 S CB 2.201 65.411 63.200 0.017 0.000 1.093 61 S HN 0.380 nan 8.310 nan 0.000 0.488 62 M N 2.923 122.426 119.600 -0.161 0.000 2.114 62 M HA 0.440 4.922 4.480 0.002 0.000 0.332 62 M C -2.498 173.744 176.300 -0.095 0.000 1.014 62 M CA -2.108 52.993 55.300 -0.332 0.000 0.956 62 M CB 2.104 34.249 32.600 -0.759 0.000 1.551 62 M HN 0.539 nan 8.290 nan 0.000 0.427 63 P HA 0.129 nan 4.420 nan 0.000 0.274 63 P C 0.171 177.545 177.300 0.124 0.000 1.260 63 P CA -0.142 63.105 63.100 0.246 0.000 0.793 63 P CB 0.351 32.194 31.700 0.239 0.000 1.048 64 G N 0.537 109.440 108.800 0.172 0.000 2.732 64 G HA2 0.219 4.181 3.960 0.002 0.000 0.244 64 G HA3 0.219 4.181 3.960 0.002 0.000 0.244 64 G C -2.206 172.801 174.900 0.178 0.000 1.226 64 G CA -0.781 44.457 45.100 0.230 0.000 0.860 64 G HN 0.445 nan 8.290 nan 0.000 0.583 65 P HA 0.119 nan 4.420 nan 0.000 0.269 65 P C -0.042 177.365 177.300 0.179 0.000 1.215 65 P CA -0.019 63.175 63.100 0.158 0.000 0.780 65 P CB 0.590 32.379 31.700 0.148 0.000 0.898 66 T N 2.889 117.523 114.554 0.134 0.000 2.794 66 T HA 0.295 4.646 4.350 0.002 0.000 0.296 66 T C 0.172 174.941 174.700 0.116 0.000 0.949 66 T CA 0.025 62.189 62.100 0.106 0.000 1.101 66 T CB -0.157 68.729 68.868 0.031 0.000 0.905 66 T HN 0.132 nan 8.240 nan 0.000 0.516 67 L N 4.550 125.795 121.223 0.036 0.000 2.275 67 L HA 0.500 4.842 4.340 0.002 0.000 0.288 67 L C -0.236 176.660 176.870 0.045 0.000 1.046 67 L CA -0.284 54.494 54.840 -0.102 0.000 0.805 67 L CB 1.449 43.107 42.059 -0.668 0.000 1.193 67 L HN 0.369 nan 8.230 nan 0.000 0.426 68 V N 4.436 124.544 119.914 0.323 0.000 2.448 68 V HA 0.788 4.909 4.120 0.002 0.000 0.295 68 V C -0.040 176.177 176.094 0.206 0.000 1.025 68 V CA -0.679 61.643 62.300 0.036 0.000 0.859 68 V CB 1.867 33.415 31.823 -0.458 0.000 0.988 68 V HN 0.579 nan 8.190 nan 0.000 0.431 69 V N 1.897 121.836 119.914 0.043 0.000 3.119 69 V HA 0.750 4.872 4.120 0.002 0.000 0.311 69 V C -1.023 174.971 176.094 -0.167 0.000 1.259 69 V CA -0.878 61.455 62.300 0.054 0.000 1.067 69 V CB 2.290 34.165 31.823 0.086 0.000 1.123 69 V HN 0.830 nan 8.190 nan 0.000 0.463 70 H N -0.349 118.750 119.070 0.047 0.000 2.573 70 H HA 0.554 5.112 4.556 0.002 0.000 0.351 70 H C -0.295 175.040 175.328 0.010 0.000 1.163 70 H CA -0.246 55.824 56.048 0.036 0.000 1.205 70 H CB 1.467 31.246 29.762 0.030 0.000 1.605 70 H HN 0.934 nan 8.280 nan 0.000 0.525 71 E N 0.993 121.270 120.200 0.129 0.000 2.529 71 E HA 0.085 4.437 4.350 0.002 0.000 0.259 71 E C 0.635 177.251 176.600 0.028 0.000 0.966 71 E CA 1.110 57.547 56.400 0.061 0.000 0.937 71 E CB -0.008 29.736 29.700 0.075 0.000 0.923 71 E HN 0.938 nan 8.360 nan 0.000 0.468 72 G N 4.070 112.839 108.800 -0.051 0.000 2.234 72 G HA2 -0.227 3.734 3.960 0.002 0.000 0.235 72 G HA3 -0.227 3.734 3.960 0.002 0.000 0.235 72 G C 0.010 174.842 174.900 -0.114 0.000 0.997 72 G CA 0.136 45.185 45.100 -0.084 0.000 0.623 72 G HN 0.650 nan 8.290 nan 0.000 0.514 73 D N -0.125 120.232 120.400 -0.072 0.000 2.363 73 D HA 0.476 5.118 4.640 0.002 0.000 0.240 73 D C 0.076 176.220 176.300 -0.261 0.000 1.236 73 D CA 0.428 54.399 54.000 -0.049 0.000 0.927 73 D CB 0.236 41.037 40.800 0.001 0.000 1.150 73 D HN 0.231 nan 8.370 nan 0.000 0.458 74 Y N -0.648 119.537 120.300 -0.190 0.000 2.377 74 Y HA 0.342 4.893 4.550 0.002 0.000 0.339 74 Y C 0.206 175.875 175.900 -0.385 0.000 1.011 74 Y CA -0.929 56.993 58.100 -0.297 0.000 1.093 74 Y CB 1.411 39.721 38.460 -0.250 0.000 1.201 74 Y HN -0.074 nan 8.280 nan 0.000 0.455 75 V N 3.775 123.342 119.914 -0.578 0.000 2.432 75 V HA 0.265 4.386 4.120 0.002 0.000 0.275 75 V C -0.350 175.474 176.094 -0.450 0.000 1.043 75 V CA -0.612 61.330 62.300 -0.598 0.000 0.925 75 V CB 1.232 32.334 31.823 -1.201 0.000 0.985 75 V HN 0.752 nan 8.190 nan 0.000 0.466 76 Q N 4.419 124.118 119.800 -0.168 0.000 2.454 76 Q HA 0.515 4.857 4.340 0.002 0.000 0.255 76 Q C -1.431 174.581 176.000 0.021 0.000 1.034 76 Q CA -0.643 55.107 55.803 -0.089 0.000 0.736 76 Q CB 1.522 30.213 28.738 -0.079 0.000 1.210 76 Q HN 0.708 nan 8.270 nan 0.000 0.500 77 L N 3.161 124.405 121.223 0.034 0.000 2.282 77 L HA 0.536 4.878 4.340 0.002 0.000 0.288 77 L C -0.803 176.126 176.870 0.099 0.000 1.033 77 L CA 0.286 55.189 54.840 0.105 0.000 0.807 77 L CB 1.913 44.053 42.059 0.135 0.000 1.209 77 L HN 0.482 nan 8.230 nan 0.000 0.423 78 T N 6.415 121.026 114.554 0.096 0.000 2.733 78 T HA 0.435 4.786 4.350 0.002 0.000 0.294 78 T C -0.614 174.143 174.700 0.096 0.000 0.956 78 T CA -0.101 62.050 62.100 0.085 0.000 0.987 78 T CB 0.569 69.477 68.868 0.065 0.000 0.920 78 T HN 0.446 nan 8.240 nan 0.000 0.470 79 L N 6.178 127.464 121.223 0.105 0.000 2.287 79 L HA 0.610 4.952 4.340 0.002 0.000 0.287 79 L C -0.856 176.077 176.870 0.105 0.000 1.022 79 L CA -0.411 54.503 54.840 0.124 0.000 0.814 79 L CB 1.019 43.172 42.059 0.156 0.000 1.217 79 L HN 0.388 nan 8.230 nan 0.000 0.420 80 V N 4.626 124.597 119.914 0.096 0.000 2.417 80 V HA 0.473 4.595 4.120 0.002 0.000 0.291 80 V C -0.285 175.849 176.094 0.067 0.000 1.024 80 V CA -0.682 61.662 62.300 0.073 0.000 0.861 80 V CB 1.523 33.381 31.823 0.059 0.000 0.985 80 V HN 0.760 nan 8.190 nan 0.000 0.436 81 N N 6.032 124.773 118.700 0.069 0.000 2.800 81 N HA 0.429 5.171 4.740 0.002 0.000 0.240 81 N C -2.846 172.699 175.510 0.059 0.000 1.096 81 N CA -2.031 51.065 53.050 0.076 0.000 0.877 81 N CB 1.481 40.044 38.487 0.126 0.000 1.138 81 N HN 0.295 nan 8.380 nan 0.000 0.509 82 P HA 0.050 nan 4.420 nan 0.000 0.268 82 P C 0.237 177.556 177.300 0.033 0.000 1.208 82 P CA -0.029 63.090 63.100 0.031 0.000 0.777 82 P CB 0.694 32.406 31.700 0.020 0.000 0.875 83 A N 1.908 124.744 122.820 0.027 0.000 2.178 83 A HA -0.133 4.189 4.320 0.002 0.000 0.218 83 A C 1.709 179.305 177.584 0.021 0.000 1.157 83 A CA 2.007 54.058 52.037 0.024 0.000 0.689 83 A CB -1.594 17.418 19.000 0.019 0.000 0.787 83 A HN 0.642 nan 8.150 nan 0.000 0.465 84 T N -2.053 112.512 114.554 0.019 0.000 3.085 84 T HA 0.015 4.366 4.350 0.002 0.000 0.263 84 T C 0.708 175.419 174.700 0.018 0.000 1.127 84 T CA 0.169 62.278 62.100 0.016 0.000 1.103 84 T CB -0.349 68.525 68.868 0.010 0.000 0.921 84 T HN 0.295 nan 8.240 nan 0.000 0.510 85 N N 0.995 119.712 118.700 0.028 0.000 2.445 85 N HA 0.587 5.329 4.740 0.002 0.000 0.264 85 N C 1.020 176.554 175.510 0.040 0.000 1.227 85 N CA 0.173 53.249 53.050 0.043 0.000 0.963 85 N CB 1.343 39.878 38.487 0.080 0.000 1.188 85 N HN 0.278 nan 8.380 nan 0.000 0.491 86 A N 0.621 123.463 122.820 0.038 0.000 2.085 86 A HA 0.221 4.542 4.320 0.002 0.000 0.208 86 A C 0.503 178.087 177.584 -0.000 0.000 1.191 86 A CA 0.679 52.730 52.037 0.023 0.000 0.799 86 A CB 0.198 19.217 19.000 0.031 0.000 0.877 86 A HN 0.473 nan 8.150 nan 0.000 0.473 87 M N 0.540 120.119 119.600 -0.034 0.000 2.578 87 M HA 0.401 4.882 4.480 0.002 0.000 0.321 87 M C -2.779 173.330 176.300 -0.319 0.000 1.182 87 M CA -2.760 52.447 55.300 -0.157 0.000 0.965 87 M CB 1.147 33.606 32.600 -0.235 0.000 1.694 87 M HN -0.066 nan 8.290 nan 0.000 0.461 88 P HA 0.252 nan 4.420 nan 0.000 0.274 88 P C -0.978 175.989 177.300 -0.554 0.000 1.237 88 P CA 0.257 63.198 63.100 -0.265 0.000 0.793 88 P CB 0.918 32.534 31.700 -0.140 0.000 0.977 89 H N 0.197 119.269 119.070 0.002 0.000 2.942 89 H HA 0.460 5.017 4.556 0.003 0.000 0.316 89 H C -0.017 175.313 175.328 0.004 0.000 1.323 89 H CA -0.264 55.776 56.048 -0.015 0.000 1.144 89 H CB 2.042 31.794 29.762 -0.015 0.000 1.866 89 H HN 0.571 nan 8.280 nan 0.000 0.545 90 N N -0.935 117.873 118.700 0.180 0.000 3.387 90 N HA 0.374 5.116 4.740 0.002 0.000 0.294 90 N C -1.891 173.743 175.510 0.207 0.000 1.519 90 N CA -0.670 52.470 53.050 0.150 0.000 0.875 90 N CB 1.764 40.300 38.487 0.082 0.000 1.657 90 N HN 0.381 nan 8.380 nan 0.000 0.527 91 V N -0.467 119.534 119.914 0.144 0.000 2.808 91 V HA 0.539 4.660 4.120 0.002 0.000 0.308 91 V C -1.781 174.287 176.094 -0.044 0.000 1.099 91 V CA -0.559 61.779 62.300 0.063 0.000 0.920 91 V CB 1.788 33.578 31.823 -0.055 0.000 1.014 91 V HN 0.908 nan 8.190 nan 0.000 0.425 92 D N 5.529 125.810 120.400 -0.197 0.000 2.414 92 D HA 0.354 4.995 4.640 0.002 0.000 0.232 92 D C -1.074 175.046 176.300 -0.299 0.000 1.070 92 D CA -0.154 53.709 54.000 -0.229 0.000 0.839 92 D CB 0.798 41.387 40.800 -0.350 0.000 1.079 92 D HN 0.297 nan 8.370 nan 0.000 0.521 93 F N 2.978 122.806 119.950 -0.204 0.000 2.390 93 F HA 0.237 4.765 4.527 0.002 0.000 0.361 93 F C 1.875 177.585 175.800 -0.149 0.000 1.124 93 F CA -0.430 57.434 58.000 -0.227 0.000 1.149 93 F CB 1.002 39.688 39.000 -0.523 0.000 1.160 93 F HN 0.515 nan 8.300 nan 0.000 0.501 94 H N 2.040 121.117 119.070 0.010 0.000 2.518 94 H HA -0.079 4.479 4.556 0.003 0.000 0.289 94 H C 2.044 177.296 175.328 -0.125 0.000 1.051 94 H CA 0.452 56.524 56.048 0.040 0.000 1.280 94 H CB 0.346 30.228 29.762 0.200 0.000 1.380 94 H HN 0.901 nan 8.280 nan 0.000 0.566 95 G N 0.218 108.849 108.800 -0.281 0.000 2.848 95 G HA2 0.184 4.145 3.960 0.002 0.000 0.208 95 G HA3 0.184 4.145 3.960 0.002 0.000 0.208 95 G C 0.433 174.946 174.900 -0.646 0.000 1.152 95 G CA 0.378 44.871 45.100 -1.011 0.000 0.789 95 G HN 0.336 nan 8.290 nan 0.000 0.531 96 A N -0.529 121.910 122.820 -0.635 0.000 2.311 96 A HA 0.747 5.068 4.320 0.002 0.000 0.334 96 A C -0.274 177.116 177.584 -0.323 0.000 1.139 96 A CA -0.364 51.234 52.037 -0.731 0.000 0.830 96 A CB 1.234 19.420 19.000 -1.357 0.000 1.234 96 A HN 0.030 nan 8.150 nan 0.000 0.483 97 T N 0.969 115.404 114.554 -0.199 0.000 2.772 97 T HA 0.672 5.023 4.350 0.002 0.000 0.288 97 T C 0.151 174.811 174.700 -0.066 0.000 0.994 97 T CA 0.616 62.655 62.100 -0.102 0.000 0.951 97 T CB 0.749 69.582 68.868 -0.057 0.000 0.933 97 T HN 2.156 nan 8.240 nan 0.000 0.447 98 G N 2.025 110.792 108.800 -0.056 0.000 2.515 98 G HA2 0.415 4.377 3.960 0.002 0.000 0.686 98 G HA3 0.415 4.377 3.960 0.002 0.000 0.686 98 G C 0.128 175.012 174.900 -0.027 0.000 1.274 98 G CA -0.319 44.764 45.100 -0.029 0.000 0.874 98 G HN 1.713 nan 8.290 nan 0.000 0.631 99 A N -0.537 122.278 122.820 -0.009 0.000 2.640 99 A HA 0.106 4.428 4.320 0.002 0.000 0.300 99 A C 1.421 179.004 177.584 -0.002 0.000 1.499 99 A CA 1.602 53.640 52.037 0.001 0.000 0.759 99 A CB -1.920 17.087 19.000 0.011 0.000 1.048 99 A HN 2.557 nan 8.150 nan 0.000 0.450 100 L N -3.714 117.505 121.223 -0.007 0.000 3.678 100 L HA -0.269 4.072 4.340 0.002 0.000 0.425 100 L C 1.597 178.458 176.870 -0.014 0.000 1.240 100 L CA 0.796 55.634 54.840 -0.003 0.000 0.876 100 L CB -2.028 40.038 42.059 0.012 0.000 1.766 100 L HN 2.375 nan 8.230 nan 0.000 0.917 101 G N -1.702 107.074 108.800 -0.039 0.000 2.162 101 G HA2 0.021 3.982 3.960 0.002 0.000 0.260 101 G HA3 0.021 3.982 3.960 0.002 0.000 0.260 101 G C 1.136 176.002 174.900 -0.057 0.000 0.976 101 G CA 0.666 45.725 45.100 -0.068 0.000 0.655 101 G HN 1.872 nan 8.290 nan 0.000 0.533 102 G N -1.384 107.405 108.800 -0.019 0.000 2.218 102 G HA2 0.157 4.119 3.960 0.002 0.000 0.216 102 G HA3 0.157 4.119 3.960 0.002 0.000 0.216 102 G C 1.613 176.546 174.900 0.055 0.000 0.994 102 G CA 1.198 46.321 45.100 0.038 0.000 0.637 102 G HN 1.977 nan 8.290 nan 0.000 0.505 103 A N 0.427 123.265 122.820 0.030 0.000 1.933 103 A HA 0.101 4.423 4.320 0.002 0.000 0.218 103 A C 2.048 179.653 177.584 0.036 0.000 1.175 103 A CA 2.253 54.310 52.037 0.034 0.000 0.628 103 A CB -0.397 18.615 19.000 0.020 0.000 0.814 103 A HN 0.442 nan 8.150 nan 0.000 0.444 104 K N -0.755 119.663 120.400 0.029 0.000 2.365 104 K HA 0.102 4.423 4.320 0.002 0.000 0.199 104 K C 0.997 177.617 176.600 0.033 0.000 1.045 104 K CA 0.681 56.983 56.287 0.026 0.000 0.962 104 K CB -0.144 32.368 32.500 0.020 0.000 0.759 104 K HN 0.504 nan 8.250 nan 0.000 0.469 105 L N -0.146 121.103 121.223 0.044 0.000 2.693 105 L HA 0.062 4.403 4.340 0.002 0.000 0.235 105 L C 1.041 177.949 176.870 0.063 0.000 1.127 105 L CA 0.326 55.197 54.840 0.051 0.000 0.914 105 L CB 0.542 42.635 42.059 0.057 0.000 1.193 105 L HN 0.088 nan 8.230 nan 0.000 0.502 106 T N -5.218 109.377 114.554 0.069 0.000 3.337 106 T HA 0.208 4.560 4.350 0.002 0.000 0.299 106 T C 0.410 175.157 174.700 0.078 0.000 0.998 106 T CA -0.511 61.640 62.100 0.085 0.000 0.948 106 T CB -0.264 68.674 68.868 0.116 0.000 1.170 106 T HN -0.051 nan 8.240 nan 0.000 0.508 107 N N 3.166 121.898 118.700 0.054 0.000 2.406 107 N HA 0.273 5.014 4.740 0.002 0.000 0.265 107 N C -0.180 175.356 175.510 0.043 0.000 1.203 107 N CA 0.125 53.199 53.050 0.040 0.000 0.945 107 N CB 1.507 40.006 38.487 0.020 0.000 1.165 107 N HN 0.522 nan 8.380 nan 0.000 0.485 108 V N 0.669 120.617 119.914 0.057 0.000 2.409 108 V HA 0.460 4.582 4.120 0.002 0.000 0.291 108 V C 0.203 176.325 176.094 0.047 0.000 1.020 108 V CA -1.243 61.093 62.300 0.060 0.000 0.848 108 V CB 1.455 33.329 31.823 0.085 0.000 0.990 108 V HN 0.313 nan 8.190 nan 0.000 0.430 109 N N 4.390 123.106 118.700 0.028 0.000 2.424 109 N HA 0.431 5.173 4.740 0.002 0.000 0.257 109 N C -2.692 172.838 175.510 0.034 0.000 1.250 109 N CA -1.627 51.432 53.050 0.014 0.000 0.946 109 N CB 0.643 39.133 38.487 0.005 0.000 1.175 109 N HN 0.442 nan 8.380 nan 0.000 0.477 110 P HA 0.041 nan 4.420 nan 0.000 0.262 110 P C 0.700 178.019 177.300 0.032 0.000 1.182 110 P CA 0.872 63.996 63.100 0.040 0.000 0.761 110 P CB 0.238 31.956 31.700 0.030 0.000 0.795 111 G N 1.576 110.397 108.800 0.035 0.000 2.175 111 G HA2 -0.199 3.763 3.960 0.002 0.000 0.244 111 G HA3 -0.199 3.763 3.960 0.002 0.000 0.244 111 G C -0.081 174.837 174.900 0.031 0.000 0.982 111 G CA -0.270 44.847 45.100 0.028 0.000 0.641 111 G HN 0.549 nan 8.290 nan 0.000 0.527 112 E N -0.030 120.193 120.200 0.038 0.000 2.299 112 E HA 0.630 4.981 4.350 0.002 0.000 0.265 112 E C 0.062 176.692 176.600 0.050 0.000 0.911 112 E CA -0.749 55.675 56.400 0.040 0.000 0.789 112 E CB 1.374 31.097 29.700 0.038 0.000 1.246 112 E HN 0.561 nan 8.360 nan 0.000 0.427 113 Q N -0.061 119.768 119.800 0.048 0.000 2.495 113 Q HA 0.861 5.202 4.340 0.002 0.000 0.287 113 Q C -1.621 174.413 176.000 0.056 0.000 1.078 113 Q CA -1.189 54.648 55.803 0.057 0.000 0.793 113 Q CB 2.240 31.010 28.738 0.052 0.000 1.459 113 Q HN 0.470 nan 8.270 nan 0.000 0.422 114 A N 0.562 123.422 122.820 0.066 0.000 2.587 114 A HA 0.810 5.131 4.320 0.002 0.000 0.293 114 A C -1.210 176.417 177.584 0.072 0.000 1.087 114 A CA -0.652 51.424 52.037 0.065 0.000 0.692 114 A CB 2.343 21.386 19.000 0.070 0.000 1.291 114 A HN 0.628 nan 8.150 nan 0.000 0.407 115 T N 1.332 115.925 114.554 0.065 0.000 2.840 115 T HA 0.542 4.893 4.350 0.002 0.000 0.287 115 T C -1.156 173.586 174.700 0.071 0.000 0.991 115 T CA -0.193 61.947 62.100 0.067 0.000 0.964 115 T CB 1.016 69.915 68.868 0.051 0.000 0.954 115 T HN 0.741 nan 8.240 nan 0.000 0.438 116 L N 3.305 124.581 121.223 0.088 0.000 2.322 116 L HA 0.717 5.058 4.340 0.002 0.000 0.281 116 L C -0.221 176.692 176.870 0.073 0.000 1.014 116 L CA -0.587 54.315 54.840 0.104 0.000 0.815 116 L CB 1.318 43.476 42.059 0.164 0.000 1.247 116 L HN 0.555 nan 8.230 nan 0.000 0.421 117 R N 4.382 124.925 120.500 0.072 0.000 2.637 117 R HA 0.729 5.071 4.340 0.002 0.000 0.291 117 R C -1.718 174.657 176.300 0.126 0.000 0.963 117 R CA -0.549 55.564 56.100 0.021 0.000 0.901 117 R CB 1.229 31.537 30.300 0.013 0.000 1.160 117 R HN 0.674 nan 8.270 nan 0.000 0.457 118 F N 0.105 120.031 119.950 -0.040 0.000 2.645 118 F HA 0.458 4.987 4.527 0.003 0.000 0.310 118 F C -1.297 174.432 175.800 -0.118 0.000 1.102 118 F CA -1.309 56.654 58.000 -0.062 0.000 0.952 118 F CB 1.185 40.089 39.000 -0.160 0.000 1.326 118 F HN 0.289 nan 8.300 nan 0.000 0.456 119 K N 1.906 122.282 120.400 -0.041 0.000 2.297 119 K HA 0.640 4.962 4.320 0.002 0.000 0.286 119 K C -0.263 176.201 176.600 -0.226 0.000 1.053 119 K CA -0.325 55.648 56.287 -0.524 0.000 0.940 119 K CB 1.077 33.243 32.500 -0.557 0.000 1.019 119 K HN 0.916 nan 8.250 nan 0.000 0.475 120 A N 4.823 127.435 122.820 -0.347 0.000 3.056 120 A HA 0.059 4.380 4.320 0.002 0.000 0.274 120 A C 0.147 177.640 177.584 -0.152 0.000 1.661 120 A CA -0.427 51.508 52.037 -0.171 0.000 1.363 120 A CB -0.375 18.519 19.000 -0.178 0.000 1.139 120 A HN 0.876 nan 8.150 nan 0.000 0.598 121 D N 0.249 120.571 120.400 -0.130 0.000 2.339 121 D HA 0.020 4.661 4.640 0.002 0.000 0.217 121 D C 0.383 176.672 176.300 -0.019 0.000 1.050 121 D CA 0.262 54.210 54.000 -0.087 0.000 0.856 121 D CB 0.130 40.877 40.800 -0.087 0.000 0.922 121 D HN 0.476 nan 8.370 nan 0.000 0.518 122 R N 0.393 120.895 120.500 0.003 0.000 2.513 122 R HA 0.411 4.753 4.340 0.002 0.000 0.301 122 R C -0.445 175.998 176.300 0.238 0.000 0.968 122 R CA -0.603 55.567 56.100 0.117 0.000 0.872 122 R CB 1.956 32.353 30.300 0.161 0.000 1.177 122 R HN 0.067 nan 8.270 nan 0.000 0.444 123 S N 1.129 116.953 115.700 0.206 0.000 2.580 123 S HA 0.808 5.279 4.470 0.002 0.000 0.274 123 S C 0.491 175.129 174.600 0.062 0.000 1.329 123 S CA 0.124 58.454 58.200 0.218 0.000 1.036 123 S CB 1.602 64.929 63.200 0.213 0.000 0.919 123 S HN 0.904 nan 8.310 nan 0.000 0.515 124 G N 1.007 109.708 108.800 -0.166 0.000 2.368 124 G HA2 0.355 4.317 3.960 0.002 0.000 0.302 124 G HA3 0.355 4.317 3.960 0.002 0.000 0.302 124 G C -0.645 173.806 174.900 -0.747 0.000 1.329 124 G CA -0.429 44.020 45.100 -1.085 0.000 0.935 124 G HN 1.400 nan 8.290 nan 0.000 0.590 125 T N -1.332 112.679 114.554 -0.905 0.000 2.806 125 T HA 0.723 5.075 4.350 0.002 0.000 0.290 125 T C -0.734 173.668 174.700 -0.496 0.000 0.966 125 T CA -0.314 61.541 62.100 -0.408 0.000 1.060 125 T CB 0.924 69.629 68.868 -0.273 0.000 0.927 125 T HN 0.632 nan 8.240 nan 0.000 0.485 126 F N 1.296 121.210 119.950 -0.061 0.000 2.556 126 F HA 0.503 5.031 4.527 0.002 0.000 0.314 126 F C 0.067 175.844 175.800 -0.038 0.000 1.106 126 F CA -1.382 56.617 58.000 -0.002 0.000 0.911 126 F CB 1.841 40.882 39.000 0.069 0.000 1.190 126 F HN 0.372 nan 8.300 nan 0.000 0.448 127 V N 3.191 123.124 119.914 0.032 0.000 2.843 127 V HA 0.045 4.167 4.120 0.002 0.000 0.305 127 V C -0.584 175.346 176.094 -0.273 0.000 1.065 127 V CA -0.112 62.053 62.300 -0.224 0.000 1.116 127 V CB 0.413 32.025 31.823 -0.351 0.000 0.968 127 V HN 0.649 nan 8.190 nan 0.000 0.487 128 Y N 2.947 123.049 120.300 -0.329 0.000 2.485 128 Y HA 0.869 5.420 4.550 0.002 0.000 0.345 128 Y C -0.468 175.233 175.900 -0.333 0.000 0.998 128 Y CA -1.356 56.413 58.100 -0.552 0.000 1.059 128 Y CB 1.416 39.266 38.460 -1.018 0.000 1.234 128 Y HN 0.857 nan 8.280 nan 0.000 0.461 129 H N 0.042 119.043 119.070 -0.116 0.000 3.042 129 H HA 0.488 5.046 4.556 0.002 0.000 0.346 129 H C -1.489 173.986 175.328 0.245 0.000 1.294 129 H CA -1.531 54.574 56.048 0.095 0.000 1.141 129 H CB 0.696 30.462 29.762 0.008 0.000 1.872 129 H HN 1.119 nan 8.280 nan 0.000 0.541 130 C N 1.639 121.240 119.300 0.502 0.000 2.657 130 C HA 0.762 5.223 4.460 0.002 0.000 0.404 130 C C 0.755 175.937 174.990 0.321 0.000 1.291 130 C CA 0.702 59.921 59.018 0.336 0.000 2.218 130 C CB -0.861 27.012 27.740 0.221 0.000 2.687 130 C HN 0.992 nan 8.230 nan 0.000 0.634 131 A N 5.962 128.878 122.820 0.159 0.000 3.399 131 A HA 0.500 4.822 4.320 0.002 0.000 0.262 131 A C -2.933 174.656 177.584 0.008 0.000 1.145 131 A CA -0.621 51.497 52.037 0.136 0.000 0.916 131 A CB 0.135 19.252 19.000 0.195 0.000 1.360 131 A HN 0.713 nan 8.150 nan 0.000 0.628 132 P HA 0.264 nan 4.420 nan 0.000 0.280 132 P C -0.082 177.170 177.300 -0.080 0.000 1.244 132 P CA -0.132 62.872 63.100 -0.161 0.000 0.784 132 P CB 0.704 32.175 31.700 -0.381 0.000 0.913 133 E N 2.026 122.205 120.200 -0.036 0.000 2.529 133 E HA 0.136 4.487 4.350 0.002 0.000 0.259 133 E C 1.170 177.771 176.600 0.002 0.000 0.966 133 E CA 1.197 57.594 56.400 -0.005 0.000 0.937 133 E CB -0.521 29.178 29.700 -0.003 0.000 0.923 133 E HN 0.788 nan 8.360 nan 0.000 0.468 134 G N 3.962 112.780 108.800 0.030 0.000 2.225 134 G HA2 -0.292 3.670 3.960 0.002 0.000 0.254 134 G HA3 -0.292 3.670 3.960 0.002 0.000 0.254 134 G C 0.500 175.461 174.900 0.103 0.000 0.988 134 G CA 0.604 45.734 45.100 0.049 0.000 0.625 134 G HN 0.646 nan 8.290 nan 0.000 0.527 135 M N -1.159 118.514 119.600 0.122 0.000 3.859 135 M HA 0.594 5.076 4.480 0.002 0.000 0.494 135 M C 0.876 177.345 176.300 0.281 0.000 1.804 135 M CA -0.498 54.971 55.300 0.283 0.000 0.670 135 M CB 0.407 33.264 32.600 0.427 0.000 1.466 135 M HN -0.089 nan 8.290 nan 0.000 0.548 136 V N 1.743 121.760 119.914 0.170 0.000 2.237 136 V HA -0.077 4.044 4.120 0.002 0.000 0.245 136 V C -0.278 175.937 176.094 0.202 0.000 1.046 136 V CA 2.218 64.609 62.300 0.152 0.000 1.007 136 V CB -1.626 30.270 31.823 0.121 0.000 0.638 136 V HN 0.431 nan 8.190 nan 0.000 0.445 137 P HA -0.200 nan 4.420 nan 0.000 0.217 137 P C 1.439 178.894 177.300 0.259 0.000 1.150 137 P CA 1.653 64.843 63.100 0.149 0.000 0.832 137 P CB -0.212 31.531 31.700 0.072 0.000 0.787 138 W N 1.419 122.805 121.300 0.143 0.000 2.335 138 W HA -0.188 4.473 4.660 0.002 0.000 0.311 138 W C 2.430 179.055 176.519 0.176 0.000 1.213 138 W CA 1.625 59.068 57.345 0.164 0.000 1.274 138 W CB -1.436 28.185 29.460 0.268 0.000 1.148 138 W HN 0.123 nan 8.180 nan 0.000 0.498 139 H N -1.319 117.767 119.070 0.028 0.000 2.389 139 H HA -0.132 4.426 4.556 0.003 0.000 0.299 139 H C 2.170 177.470 175.328 -0.045 0.000 1.081 139 H CA 1.894 57.854 56.048 -0.147 0.000 1.345 139 H CB -0.377 29.366 29.762 -0.030 0.000 1.393 139 H HN 0.027 nan 8.280 nan 0.000 0.520 140 V N 1.214 121.230 119.914 0.170 0.000 2.270 140 V HA -0.212 3.910 4.120 0.002 0.000 0.245 140 V C 2.856 179.043 176.094 0.156 0.000 1.043 140 V CA 1.702 64.079 62.300 0.130 0.000 1.014 140 V CB -0.582 31.254 31.823 0.022 0.000 0.645 140 V HN 0.393 nan 8.190 nan 0.000 0.447 141 V N -2.158 117.857 119.914 0.168 0.000 2.970 141 V HA -0.079 4.043 4.120 0.002 0.000 0.260 141 V C 1.964 178.174 176.094 0.193 0.000 1.100 141 V CA 2.000 64.447 62.300 0.246 0.000 1.122 141 V CB -0.503 31.522 31.823 0.336 0.000 0.721 141 V HN 0.464 nan 8.190 nan 0.000 0.483 142 S N 0.522 116.246 115.700 0.041 0.000 2.562 142 S HA 0.433 4.904 4.470 0.002 0.000 0.221 142 S C 1.520 176.032 174.600 -0.146 0.000 0.975 142 S CA 0.901 59.044 58.200 -0.095 0.000 0.918 142 S CB 0.387 63.377 63.200 -0.351 0.000 0.772 142 S HN 1.258 nan 8.310 nan 0.000 0.531 143 G N 0.875 109.641 108.800 -0.056 0.000 2.370 143 G HA2 -0.129 3.832 3.960 0.002 0.000 0.174 143 G HA3 -0.129 3.832 3.960 0.002 0.000 0.174 143 G C 0.121 175.020 174.900 -0.002 0.000 1.002 143 G CA -0.636 44.350 45.100 -0.189 0.000 0.730 143 G HN 0.382 nan 8.290 nan 0.000 0.497 144 M N 2.895 122.528 119.600 0.054 0.000 3.176 144 M HA 0.461 4.943 4.480 0.002 0.000 0.284 144 M C 0.380 176.923 176.300 0.406 0.000 1.392 144 M CA 0.359 55.707 55.300 0.080 0.000 1.520 144 M CB 0.228 32.725 32.600 -0.172 0.000 1.100 144 M HN 0.483 nan 8.290 nan 0.000 0.555 145 S N -0.017 115.920 115.700 0.396 0.000 2.588 145 S HA 0.988 5.459 4.470 0.002 0.000 0.269 145 S C -0.585 173.880 174.600 -0.225 0.000 1.157 145 S CA -0.485 57.761 58.200 0.076 0.000 0.824 145 S CB 2.403 65.603 63.200 -0.000 0.000 1.126 145 S HN 0.626 nan 8.310 nan 0.000 0.464 146 G N 0.024 108.252 108.800 -0.954 0.000 2.561 146 G HA2 0.636 4.598 3.960 0.002 0.000 0.310 146 G HA3 0.636 4.598 3.960 0.002 0.000 0.310 146 G C -1.589 172.774 174.900 -0.894 0.000 1.292 146 G CA -0.495 44.079 45.100 -0.877 0.000 0.811 146 G HN 0.906 nan 8.290 nan 0.000 0.482 147 T N 0.390 114.749 114.554 -0.325 0.000 2.841 147 T HA 0.549 4.900 4.350 0.002 0.000 0.283 147 T C -1.030 173.802 174.700 0.220 0.000 1.000 147 T CA -0.275 61.800 62.100 -0.042 0.000 0.977 147 T CB 1.741 70.585 68.868 -0.040 0.000 0.979 147 T HN 0.603 nan 8.240 nan 0.000 0.446 148 L N 3.908 125.304 121.223 0.288 0.000 2.272 148 L HA 0.677 5.018 4.340 0.002 0.000 0.289 148 L C -0.482 176.511 176.870 0.204 0.000 1.032 148 L CA -0.478 54.519 54.840 0.262 0.000 0.810 148 L CB 0.912 43.200 42.059 0.382 0.000 1.205 148 L HN 0.727 nan 8.230 nan 0.000 0.422 149 M N 5.897 125.554 119.600 0.095 0.000 2.149 149 M HA 0.496 4.978 4.480 0.002 0.000 0.342 149 M C -1.466 174.876 176.300 0.071 0.000 1.068 149 M CA -0.581 54.762 55.300 0.072 0.000 0.991 149 M CB 1.127 33.718 32.600 -0.016 0.000 1.596 149 M HN 0.418 nan 8.290 nan 0.000 0.439 150 V N 7.183 127.192 119.914 0.160 0.000 2.294 150 V HA 0.325 4.447 4.120 0.002 0.000 0.272 150 V C -0.011 176.172 176.094 0.148 0.000 1.027 150 V CA -0.610 61.763 62.300 0.120 0.000 0.823 150 V CB 0.640 32.572 31.823 0.180 0.000 1.030 150 V HN 0.830 nan 8.190 nan 0.000 0.457 151 L N 7.006 128.208 121.223 -0.036 0.000 2.417 151 L HA 0.369 4.710 4.340 0.002 0.000 0.268 151 L C -2.080 174.816 176.870 0.044 0.000 1.158 151 L CA -1.642 53.164 54.840 -0.056 0.000 0.819 151 L CB 1.098 43.000 42.059 -0.262 0.000 1.112 151 L HN 0.367 nan 8.230 nan 0.000 0.458 152 P HA 0.033 nan 4.420 nan 0.000 0.269 152 P C 0.048 177.442 177.300 0.157 0.000 1.209 152 P CA -0.168 62.981 63.100 0.082 0.000 0.776 152 P CB 0.531 32.244 31.700 0.022 0.000 0.876 153 R N 1.695 122.279 120.500 0.140 0.000 2.152 153 R HA -0.159 4.182 4.340 0.002 0.000 0.232 153 R C 0.793 177.124 176.300 0.053 0.000 1.117 153 R CA 1.509 57.680 56.100 0.117 0.000 0.981 153 R CB -0.243 30.080 30.300 0.039 0.000 0.870 153 R HN 0.426 nan 8.270 nan 0.000 0.451 154 D N -0.452 119.970 120.400 0.037 0.000 2.395 154 D HA 0.186 4.828 4.640 0.002 0.000 0.226 154 D C -0.151 176.152 176.300 0.005 0.000 1.146 154 D CA 0.789 54.795 54.000 0.010 0.000 0.830 154 D CB 0.528 41.327 40.800 -0.002 0.000 0.958 154 D HN 0.436 nan 8.370 nan 0.000 0.501 155 G N -0.069 108.742 108.800 0.018 0.000 2.828 155 G HA2 -0.239 3.723 3.960 0.002 0.000 0.463 155 G HA3 -0.239 3.723 3.960 0.002 0.000 0.463 155 G C -0.367 174.469 174.900 -0.106 0.000 1.394 155 G CA -0.530 44.551 45.100 -0.033 0.000 0.862 155 G HN 0.244 nan 8.290 nan 0.000 0.540 156 L N 0.478 121.597 121.223 -0.173 0.000 2.439 156 L HA 0.485 4.827 4.340 0.002 0.000 0.269 156 L C 0.621 177.451 176.870 -0.067 0.000 1.179 156 L CA -0.232 54.470 54.840 -0.230 0.000 0.828 156 L CB 0.625 42.517 42.059 -0.279 0.000 1.106 156 L HN 0.476 nan 8.230 nan 0.000 0.467 157 K N 1.319 121.719 120.400 -0.001 0.000 2.426 157 K HA 0.342 4.663 4.320 0.002 0.000 0.251 157 K C -1.056 175.493 176.600 -0.086 0.000 0.941 157 K CA -0.867 55.401 56.287 -0.030 0.000 0.808 157 K CB 2.194 34.681 32.500 -0.023 0.000 1.265 157 K HN 0.582 nan 8.250 nan 0.000 0.432 158 D N 0.689 120.898 120.400 -0.318 0.000 2.433 158 D HA 0.194 4.835 4.640 0.002 0.000 0.255 158 D C -1.755 174.304 176.300 -0.402 0.000 1.226 158 D CA -1.631 51.956 54.000 -0.690 0.000 1.015 158 D CB 0.234 40.448 40.800 -0.977 0.000 1.091 158 D HN 0.060 nan 8.370 nan 0.000 0.527 159 P HA -0.077 nan 4.420 nan 0.000 0.221 159 P C 0.644 177.890 177.300 -0.091 0.000 1.145 159 P CA 1.321 64.322 63.100 -0.165 0.000 0.795 159 P CB 0.166 31.815 31.700 -0.085 0.000 0.775 160 Q N -1.835 117.903 119.800 -0.104 0.000 2.319 160 Q HA 0.338 4.679 4.340 0.002 0.000 0.202 160 Q C 1.322 177.290 176.000 -0.053 0.000 0.896 160 Q CA 0.659 56.431 55.803 -0.052 0.000 0.942 160 Q CB -0.505 28.215 28.738 -0.031 0.000 1.083 160 Q HN 0.177 nan 8.270 nan 0.000 0.510 161 G N 0.436 109.191 108.800 -0.074 0.000 2.143 161 G HA2 -0.306 3.656 3.960 0.002 0.000 0.249 161 G HA3 -0.306 3.656 3.960 0.002 0.000 0.249 161 G C -0.182 174.682 174.900 -0.059 0.000 0.981 161 G CA -0.036 45.032 45.100 -0.054 0.000 0.665 161 G HN 0.260 nan 8.290 nan 0.000 0.528 162 K N 1.468 121.818 120.400 -0.082 0.000 2.237 162 K HA 0.413 4.734 4.320 0.002 0.000 0.270 162 K C -2.147 174.408 176.600 -0.075 0.000 1.015 162 K CA -1.472 54.774 56.287 -0.067 0.000 0.949 162 K CB 1.088 33.554 32.500 -0.056 0.000 0.976 162 K HN 0.115 nan 8.250 nan 0.000 0.472 163 P HA 0.092 nan 4.420 nan 0.000 0.271 163 P C -0.842 176.447 177.300 -0.017 0.000 1.216 163 P CA 0.084 63.166 63.100 -0.031 0.000 0.776 163 P CB 0.621 32.309 31.700 -0.021 0.000 0.881 164 L N 3.142 124.365 121.223 -0.001 0.000 2.334 164 L HA 0.519 4.860 4.340 0.002 0.000 0.276 164 L C 0.463 177.392 176.870 0.099 0.000 1.014 164 L CA -0.629 54.244 54.840 0.055 0.000 0.815 164 L CB 1.604 43.695 42.059 0.053 0.000 1.268 164 L HN 0.521 nan 8.230 nan 0.000 0.428 165 H N 2.473 121.545 119.070 0.003 0.000 2.806 165 H HA 0.396 4.953 4.556 0.003 0.000 0.367 165 H C -1.712 173.618 175.328 0.003 0.000 1.136 165 H CA -0.507 55.492 56.048 -0.081 0.000 1.178 165 H CB 2.283 31.982 29.762 -0.106 0.000 1.718 165 H HN 0.557 nan 8.280 nan 0.000 0.540 166 Y N 1.667 121.691 120.300 -0.460 0.000 2.509 166 Y HA 0.351 4.902 4.550 0.002 0.000 0.341 166 Y C 0.288 175.969 175.900 -0.364 0.000 1.038 166 Y CA -1.016 56.922 58.100 -0.269 0.000 1.089 166 Y CB 0.981 39.346 38.460 -0.158 0.000 1.241 166 Y HN 0.382 nan 8.280 nan 0.000 0.468 167 D N 0.835 121.256 120.400 0.034 0.000 2.305 167 D HA 0.054 4.696 4.640 0.002 0.000 0.206 167 D C 0.138 176.449 176.300 0.019 0.000 0.974 167 D CA 0.837 54.850 54.000 0.022 0.000 0.871 167 D CB 0.432 41.274 40.800 0.071 0.000 0.947 167 D HN 0.599 nan 8.370 nan 0.000 0.516 168 R N -0.115 120.427 120.500 0.070 0.000 2.594 168 R HA 0.544 4.886 4.340 0.002 0.000 0.265 168 R C -2.000 174.230 176.300 -0.118 0.000 1.070 168 R CA -0.479 55.575 56.100 -0.076 0.000 0.909 168 R CB 1.699 31.865 30.300 -0.223 0.000 1.243 168 R HN -0.107 nan 8.270 nan 0.000 0.455 169 A N 3.155 125.848 122.820 -0.211 0.000 2.342 169 A HA 0.728 5.050 4.320 0.002 0.000 0.323 169 A C -1.716 175.665 177.584 -0.339 0.000 1.125 169 A CA -0.427 51.442 52.037 -0.280 0.000 0.785 169 A CB 0.794 19.688 19.000 -0.176 0.000 1.221 169 A HN 0.557 nan 8.150 nan 0.000 0.463 170 Y N -0.120 120.143 120.300 -0.062 0.000 2.485 170 Y HA 0.663 5.215 4.550 0.002 0.000 0.345 170 Y C 0.602 176.454 175.900 -0.081 0.000 0.998 170 Y CA -0.593 57.474 58.100 -0.055 0.000 1.059 170 Y CB 2.564 40.986 38.460 -0.062 0.000 1.234 170 Y HN 0.572 nan 8.280 nan 0.000 0.461 171 T N 4.037 118.659 114.554 0.114 0.000 2.786 171 T HA 0.698 5.049 4.350 0.002 0.000 0.283 171 T C -1.205 173.466 174.700 -0.049 0.000 0.992 171 T CA -0.406 61.699 62.100 0.009 0.000 0.954 171 T CB -0.078 68.796 68.868 0.011 0.000 0.934 171 T HN 0.386 nan 8.240 nan 0.000 0.440 172 I N 4.384 124.858 120.570 -0.161 0.000 2.382 172 I HA 0.540 4.712 4.170 0.002 0.000 0.286 172 I C 0.713 176.575 176.117 -0.424 0.000 1.002 172 I CA -0.349 60.746 61.300 -0.341 0.000 1.135 172 I CB 1.922 39.590 38.000 -0.554 0.000 1.288 172 I HN 0.701 nan 8.210 nan 0.000 0.448 173 G N 4.330 112.991 108.800 -0.233 0.000 2.368 173 G HA2 0.556 4.518 3.960 0.002 0.000 0.320 173 G HA3 0.556 4.518 3.960 0.002 0.000 0.320 173 G C -0.990 173.795 174.900 -0.191 0.000 1.158 173 G CA -0.402 44.571 45.100 -0.211 0.000 0.912 173 G HN 0.585 nan 8.290 nan 0.000 0.456 174 E N 1.833 121.786 120.200 -0.412 0.000 2.151 174 E HA 0.535 4.886 4.350 0.002 0.000 0.275 174 E C -1.358 174.979 176.600 -0.438 0.000 0.936 174 E CA -0.712 55.627 56.400 -0.102 0.000 0.777 174 E CB 1.017 30.800 29.700 0.139 0.000 1.108 174 E HN 0.264 nan 8.360 nan 0.000 0.401 175 F N 3.973 123.964 119.950 0.069 0.000 2.496 175 F HA 0.164 4.693 4.527 0.002 0.000 0.341 175 F C -0.324 175.480 175.800 0.006 0.000 1.134 175 F CA -1.129 56.888 58.000 0.028 0.000 0.968 175 F CB 1.230 40.234 39.000 0.006 0.000 1.205 175 F HN 0.358 nan 8.300 nan 0.000 0.436 176 D N 5.042 125.499 120.400 0.095 0.000 2.338 176 D HA 0.200 4.841 4.640 0.002 0.000 0.255 176 D C -0.376 175.878 176.300 -0.076 0.000 1.237 176 D CA 0.064 54.053 54.000 -0.018 0.000 0.883 176 D CB 1.078 41.891 40.800 0.022 0.000 1.087 176 D HN 0.386 nan 8.370 nan 0.000 0.485 177 L N 1.839 122.931 121.223 -0.218 0.000 2.334 177 L HA 0.333 4.674 4.340 0.002 0.000 0.275 177 L C -0.531 176.070 176.870 -0.448 0.000 1.036 177 L CA -1.161 53.583 54.840 -0.160 0.000 0.807 177 L CB 0.989 43.010 42.059 -0.062 0.000 1.231 177 L HN 0.350 nan 8.230 nan 0.000 0.438 178 Y N 2.473 122.845 120.300 0.120 0.000 2.562 178 Y HA 0.360 4.912 4.550 0.003 0.000 0.363 178 Y C -0.159 175.829 175.900 0.147 0.000 0.991 178 Y CA -0.728 57.448 58.100 0.128 0.000 1.121 178 Y CB 0.436 38.957 38.460 0.103 0.000 1.159 178 Y HN 0.271 nan 8.280 nan 0.000 0.651 179 I N 3.663 124.365 120.570 0.221 0.000 2.352 179 I HA 0.248 4.419 4.170 0.002 0.000 0.290 179 I C -2.333 174.003 176.117 0.366 0.000 1.036 179 I CA -2.779 58.660 61.300 0.231 0.000 1.336 179 I CB 0.558 38.569 38.000 0.017 0.000 1.407 179 I HN 0.175 nan 8.210 nan 0.000 0.497 180 P HA 0.244 nan 4.420 nan 0.000 0.272 180 P C -0.589 176.876 177.300 0.276 0.000 1.223 180 P CA -0.321 62.951 63.100 0.287 0.000 0.784 180 P CB 0.831 32.703 31.700 0.286 0.000 0.923 181 K N 0.762 121.239 120.400 0.128 0.000 2.208 181 K HA 0.660 4.981 4.320 0.002 0.000 0.247 181 K C 0.471 177.068 176.600 -0.005 0.000 0.953 181 K CA -0.824 55.456 56.287 -0.012 0.000 0.837 181 K CB 1.689 34.097 32.500 -0.153 0.000 1.131 181 K HN 0.526 nan 8.250 nan 0.000 0.431 182 G N 0.674 109.452 108.800 -0.037 0.000 2.557 182 G HA2 0.246 4.207 3.960 0.002 0.000 0.302 182 G HA3 0.246 4.207 3.960 0.002 0.000 0.302 182 G C -1.796 173.081 174.900 -0.038 0.000 1.311 182 G CA -1.212 43.872 45.100 -0.027 0.000 1.030 182 G HN 0.331 nan 8.290 nan 0.000 0.509 183 P HA -0.012 nan 4.420 nan 0.000 0.225 183 P C 0.798 178.077 177.300 -0.035 0.000 1.148 183 P CA 1.006 64.089 63.100 -0.027 0.000 0.779 183 P CB 0.146 31.836 31.700 -0.017 0.000 0.780 184 D N -1.235 119.140 120.400 -0.041 0.000 2.349 184 D HA 0.062 4.703 4.640 0.002 0.000 0.224 184 D C 1.444 177.707 176.300 -0.062 0.000 1.029 184 D CA 0.510 54.484 54.000 -0.044 0.000 0.879 184 D CB -0.949 39.828 40.800 -0.038 0.000 0.906 184 D HN 0.211 nan 8.370 nan 0.000 0.528 185 G N 0.125 108.876 108.800 -0.082 0.000 2.184 185 G HA2 -0.313 3.649 3.960 0.002 0.000 0.264 185 G HA3 -0.313 3.649 3.960 0.002 0.000 0.264 185 G C 0.177 174.969 174.900 -0.179 0.000 0.975 185 G CA 0.308 45.335 45.100 -0.122 0.000 0.642 185 G HN 0.477 nan 8.290 nan 0.000 0.536 186 K N -0.273 120.041 120.400 -0.143 0.000 2.110 186 K HA 0.510 4.832 4.320 0.002 0.000 0.263 186 K C -0.082 176.426 176.600 -0.154 0.000 0.975 186 K CA -0.897 55.306 56.287 -0.140 0.000 0.895 186 K CB 0.883 33.351 32.500 -0.053 0.000 1.060 186 K HN 0.117 nan 8.250 nan 0.000 0.448 187 Y N 1.898 122.198 120.300 0.001 0.000 2.597 187 Y HA -0.056 4.495 4.550 0.002 0.000 0.336 187 Y C 0.839 176.705 175.900 -0.057 0.000 1.216 187 Y CA 0.472 58.574 58.100 0.004 0.000 1.463 187 Y CB 0.279 38.766 38.460 0.044 0.000 1.303 187 Y HN 0.231 nan 8.280 nan 0.000 0.576 188 K N 2.715 123.153 120.400 0.065 0.000 2.270 188 K HA 0.077 4.398 4.320 0.002 0.000 0.276 188 K C -0.564 175.862 176.600 -0.291 0.000 1.023 188 K CA -0.478 55.683 56.287 -0.210 0.000 0.955 188 K CB 0.567 32.815 32.500 -0.420 0.000 0.975 188 K HN 0.618 nan 8.250 nan 0.000 0.471 189 D N 2.465 122.657 120.400 -0.347 0.000 2.308 189 D HA 0.177 4.819 4.640 0.002 0.000 0.242 189 D C -1.245 174.854 176.300 -0.334 0.000 1.059 189 D CA -0.441 53.418 54.000 -0.236 0.000 0.830 189 D CB 0.708 41.450 40.800 -0.096 0.000 1.161 189 D HN 0.290 nan 8.370 nan 0.000 0.494 190 Y N 1.022 121.350 120.300 0.046 0.000 2.387 190 Y HA 0.417 4.968 4.550 0.003 0.000 0.336 190 Y C 1.236 177.160 175.900 0.040 0.000 1.067 190 Y CA -0.819 57.310 58.100 0.049 0.000 1.114 190 Y CB 2.131 40.631 38.460 0.067 0.000 1.208 190 Y HN 0.497 nan 8.280 nan 0.000 0.458 191 A N 1.340 124.277 122.820 0.195 0.000 2.014 191 A HA 0.064 4.385 4.320 0.002 0.000 0.218 191 A C 0.889 178.541 177.584 0.114 0.000 1.163 191 A CA 1.580 53.688 52.037 0.118 0.000 0.652 191 A CB -0.501 18.549 19.000 0.085 0.000 0.808 191 A HN 0.715 nan 8.150 nan 0.000 0.449 192 T N -5.131 109.506 114.554 0.139 0.000 2.896 192 T HA 0.480 4.831 4.350 0.002 0.000 0.297 192 T C 0.564 175.329 174.700 0.109 0.000 1.108 192 T CA -0.211 61.950 62.100 0.101 0.000 1.004 192 T CB 1.045 69.960 68.868 0.078 0.000 1.159 192 T HN 0.117 nan 8.240 nan 0.000 0.499 193 L N 2.006 123.287 121.223 0.097 0.000 2.017 193 L HA 0.166 4.508 4.340 0.002 0.000 0.208 193 L C 2.775 179.777 176.870 0.218 0.000 1.073 193 L CA 2.666 57.590 54.840 0.140 0.000 0.745 193 L CB -1.352 40.757 42.059 0.082 0.000 0.894 193 L HN 0.961 nan 8.230 nan 0.000 0.432 194 A N -0.911 122.006 122.820 0.162 0.000 1.972 194 A HA -0.231 4.091 4.320 0.002 0.000 0.219 194 A C 2.130 179.723 177.584 0.015 0.000 1.169 194 A CA 1.754 53.863 52.037 0.119 0.000 0.635 194 A CB -0.659 18.377 19.000 0.059 0.000 0.810 194 A HN 0.632 nan 8.150 nan 0.000 0.446 195 E N 0.243 120.441 120.200 -0.003 0.000 2.204 195 E HA -0.142 4.209 4.350 0.002 0.000 0.195 195 E C 2.144 178.544 176.600 -0.334 0.000 0.990 195 E CA 1.280 57.649 56.400 -0.051 0.000 0.821 195 E CB -0.146 29.606 29.700 0.086 0.000 0.750 195 E HN 0.815 nan 8.360 nan 0.000 0.477 196 S N -0.336 115.045 115.700 -0.531 0.000 2.522 196 S HA -0.129 4.343 4.470 0.002 0.000 0.227 196 S C 1.799 176.111 174.600 -0.481 0.000 0.986 196 S CA 0.083 57.687 58.200 -0.994 0.000 0.929 196 S CB -0.261 62.560 63.200 -0.631 0.000 0.769 196 S HN 0.369 nan 8.310 nan 0.000 0.529 197 Y N 2.903 122.885 120.300 -0.531 0.000 2.070 197 Y HA 0.032 4.583 4.550 0.002 0.000 0.280 197 Y C 2.500 178.074 175.900 -0.543 0.000 1.148 197 Y CA 1.619 59.221 58.100 -0.832 0.000 1.125 197 Y CB -1.098 36.768 38.460 -0.990 0.000 0.975 197 Y HN 0.279 nan 8.280 nan 0.000 0.492 198 G N -0.436 108.111 108.800 -0.421 0.000 2.418 198 G HA2 -0.248 3.714 3.960 0.002 0.000 0.217 198 G HA3 -0.248 3.714 3.960 0.002 0.000 0.217 198 G C 1.287 176.003 174.900 -0.307 0.000 1.158 198 G CA 1.123 45.989 45.100 -0.391 0.000 0.771 198 G HN 0.417 nan 8.290 nan 0.000 0.545 199 D N 0.275 120.561 120.400 -0.190 0.000 2.144 199 D HA -0.060 4.581 4.640 0.002 0.000 0.199 199 D C 2.703 178.952 176.300 -0.085 0.000 0.984 199 D CA 1.355 55.313 54.000 -0.070 0.000 0.834 199 D CB -0.515 40.337 40.800 0.087 0.000 0.955 199 D HN 0.222 nan 8.370 nan 0.000 0.465 200 T N 0.466 114.917 114.554 -0.171 0.000 2.777 200 T HA -0.077 4.274 4.350 0.002 0.000 0.266 200 T C 2.270 176.858 174.700 -0.186 0.000 1.040 200 T CA 0.618 62.658 62.100 -0.100 0.000 1.141 200 T CB -0.310 68.518 68.868 -0.067 0.000 0.868 200 T HN -0.029 nan 8.240 nan 0.000 0.444 201 V N 1.648 121.316 119.914 -0.410 0.000 2.392 201 V HA -0.239 3.882 4.120 0.002 0.000 0.249 201 V C 2.649 178.613 176.094 -0.216 0.000 1.059 201 V CA 1.849 63.924 62.300 -0.375 0.000 1.051 201 V CB -0.683 30.798 31.823 -0.570 0.000 0.658 201 V HN 0.514 nan 8.190 nan 0.000 0.455 202 Q N -0.342 119.356 119.800 -0.170 0.000 2.084 202 Q HA -0.183 4.159 4.340 0.002 0.000 0.202 202 Q C 2.232 178.208 176.000 -0.040 0.000 0.978 202 Q CA 2.113 57.863 55.803 -0.090 0.000 0.844 202 Q CB -0.043 28.659 28.738 -0.060 0.000 0.898 202 Q HN 0.555 nan 8.270 nan 0.000 0.426 203 V N 0.812 120.727 119.914 0.002 0.000 2.295 203 V HA -0.311 3.810 4.120 0.002 0.000 0.246 203 V C 2.356 178.485 176.094 0.058 0.000 1.049 203 V CA 1.950 64.306 62.300 0.092 0.000 1.024 203 V CB -0.577 31.364 31.823 0.197 0.000 0.648 203 V HN 0.434 nan 8.190 nan 0.000 0.447 204 M N -0.422 119.104 119.600 -0.123 0.000 2.082 204 M HA -0.249 4.233 4.480 0.002 0.000 0.258 204 M C 2.370 178.517 176.300 -0.256 0.000 1.069 204 M CA 2.029 57.050 55.300 -0.465 0.000 1.102 204 M CB -0.535 31.793 32.600 -0.452 0.000 1.336 204 M HN 0.175 nan 8.290 nan 0.000 0.404 205 R N -0.318 120.099 120.500 -0.138 0.000 2.237 205 R HA -0.080 4.261 4.340 0.002 0.000 0.219 205 R C 2.191 178.471 176.300 -0.032 0.000 1.080 205 R CA 1.641 57.691 56.100 -0.083 0.000 0.995 205 R CB -0.639 29.619 30.300 -0.070 0.000 0.875 205 R HN 0.557 nan 8.270 nan 0.000 0.462 206 T N -1.536 113.019 114.554 0.002 0.000 3.072 206 T HA 0.028 4.379 4.350 0.002 0.000 0.266 206 T C 1.148 175.890 174.700 0.069 0.000 1.127 206 T CA 0.439 62.564 62.100 0.041 0.000 1.107 206 T CB -0.172 68.738 68.868 0.069 0.000 0.910 206 T HN 0.307 nan 8.240 nan 0.000 0.513 207 L N -0.075 121.196 121.223 0.079 0.000 4.429 207 L HA -0.143 4.198 4.340 0.002 0.000 0.422 207 L C -0.367 176.642 176.870 0.231 0.000 1.149 207 L CA 0.680 55.600 54.840 0.133 0.000 0.972 207 L CB -2.897 39.206 42.059 0.074 0.000 2.059 207 L HN 0.363 nan 8.230 nan 0.000 0.870 208 T N 0.522 115.233 114.554 0.262 0.000 2.821 208 T HA 0.496 4.847 4.350 0.002 0.000 0.307 208 T C -2.203 172.586 174.700 0.147 0.000 1.034 208 T CA -1.160 61.044 62.100 0.174 0.000 0.953 208 T CB 1.595 70.525 68.868 0.102 0.000 0.968 208 T HN -0.113 nan 8.240 nan 0.000 0.462 209 P HA 0.144 nan 4.420 nan 0.000 0.271 209 P C 0.911 178.103 177.300 -0.180 0.000 1.218 209 P CA -0.322 62.512 63.100 -0.443 0.000 0.780 209 P CB 0.689 32.130 31.700 -0.432 0.000 0.901 210 S N 1.231 116.853 115.700 -0.130 0.000 2.406 210 S HA -0.047 4.425 4.470 0.002 0.000 0.228 210 S C 0.525 174.955 174.600 -0.283 0.000 1.020 210 S CA 0.804 58.982 58.200 -0.037 0.000 0.965 210 S CB -0.604 62.713 63.200 0.194 0.000 0.798 210 S HN 0.531 nan 8.310 nan 0.000 0.488 211 H N -0.615 118.357 119.070 -0.163 0.000 3.012 211 H HA 0.571 5.128 4.556 0.002 0.000 0.367 211 H C -1.447 173.789 175.328 -0.152 0.000 1.211 211 H CA -0.941 55.019 56.048 -0.147 0.000 1.139 211 H CB 1.738 31.403 29.762 -0.161 0.000 1.838 211 H HN 0.142 nan 8.280 nan 0.000 0.550 212 I N 2.667 123.235 120.570 -0.003 0.000 2.497 212 I HA 0.225 4.397 4.170 0.002 0.000 0.284 212 I C -0.257 175.841 176.117 -0.032 0.000 1.060 212 I CA -0.939 60.348 61.300 -0.021 0.000 1.071 212 I CB 1.917 39.884 38.000 -0.053 0.000 1.216 212 I HN 0.224 nan 8.210 nan 0.000 0.442 213 V N 2.053 122.000 119.914 0.055 0.000 2.769 213 V HA 0.620 4.742 4.120 0.002 0.000 0.312 213 V C -0.782 175.470 176.094 0.263 0.000 1.061 213 V CA -0.677 61.652 62.300 0.047 0.000 0.931 213 V CB 2.147 33.992 31.823 0.036 0.000 1.010 213 V HN 0.335 nan 8.190 nan 0.000 0.433 214 F N 2.899 122.866 119.950 0.030 0.000 2.410 214 F HA 0.534 5.062 4.527 0.002 0.000 0.348 214 F C 1.078 176.911 175.800 0.055 0.000 1.106 214 F CA -0.729 57.297 58.000 0.044 0.000 1.163 214 F CB 0.190 39.189 39.000 -0.003 0.000 1.129 214 F HN 0.843 nan 8.300 nan 0.000 0.516 215 N N 1.507 120.383 118.700 0.294 0.000 2.725 215 N HA -0.174 4.568 4.740 0.002 0.000 0.249 215 N C 0.910 176.432 175.510 0.021 0.000 1.103 215 N CA 1.316 54.444 53.050 0.131 0.000 0.707 215 N CB -1.276 37.266 38.487 0.091 0.000 1.043 215 N HN 1.083 nan 8.380 nan 0.000 0.553 216 G N -1.353 107.429 108.800 -0.031 0.000 2.213 216 G HA2 -0.308 3.653 3.960 0.002 0.000 0.236 216 G HA3 -0.308 3.653 3.960 0.002 0.000 0.236 216 G C -0.113 174.727 174.900 -0.101 0.000 0.991 216 G CA 0.719 45.732 45.100 -0.145 0.000 0.629 216 G HN 0.947 nan 8.290 nan 0.000 0.517 217 K N -0.953 119.417 120.400 -0.050 0.000 2.587 217 K HA 0.633 4.955 4.320 0.002 0.000 0.276 217 K C -0.438 176.130 176.600 -0.052 0.000 0.956 217 K CA -0.844 55.403 56.287 -0.067 0.000 0.857 217 K CB 1.458 33.920 32.500 -0.063 0.000 1.431 217 K HN 0.405 nan 8.250 nan 0.000 0.420 218 V N 2.175 122.052 119.914 -0.061 0.000 2.617 218 V HA 0.178 4.300 4.120 0.002 0.000 0.304 218 V C 1.544 177.592 176.094 -0.076 0.000 1.040 218 V CA 1.781 64.039 62.300 -0.070 0.000 1.149 218 V CB 0.137 31.938 31.823 -0.036 0.000 0.914 218 V HN 1.105 nan 8.190 nan 0.000 0.487 219 G N 3.848 112.579 108.800 -0.115 0.000 2.168 219 G HA2 -0.263 3.698 3.960 0.002 0.000 0.263 219 G HA3 -0.263 3.698 3.960 0.002 0.000 0.263 219 G C 1.029 175.885 174.900 -0.074 0.000 0.977 219 G CA 0.603 45.635 45.100 -0.114 0.000 0.659 219 G HN 1.434 nan 8.290 nan 0.000 0.533 220 A N -0.413 122.383 122.820 -0.041 0.000 1.917 220 A HA 0.166 4.487 4.320 0.002 0.000 0.219 220 A C 1.823 179.405 177.584 -0.004 0.000 1.182 220 A CA 1.665 53.696 52.037 -0.010 0.000 0.633 220 A CB -0.185 18.827 19.000 0.021 0.000 0.819 220 A HN 0.990 nan 8.150 nan 0.000 0.448 221 L N 1.110 122.335 121.223 0.003 0.000 3.064 221 L HA 0.236 4.577 4.340 0.002 0.000 0.233 221 L C 0.271 177.114 176.870 -0.045 0.000 1.333 221 L CA -0.046 54.796 54.840 0.003 0.000 1.140 221 L CB -0.439 41.660 42.059 0.066 0.000 1.519 221 L HN 0.489 nan 8.230 nan 0.000 0.493 222 T N -4.188 110.332 114.554 -0.056 0.000 2.865 222 T HA 0.797 5.148 4.350 0.002 0.000 0.294 222 T C 0.497 175.221 174.700 0.041 0.000 1.119 222 T CA 0.030 62.107 62.100 -0.039 0.000 1.007 222 T CB 2.571 71.326 68.868 -0.189 0.000 1.225 222 T HN 0.363 nan 8.240 nan 0.000 0.515 223 G N 1.248 110.113 108.800 0.108 0.000 2.556 223 G HA2 -0.029 3.932 3.960 0.002 0.000 0.283 223 G HA3 -0.029 3.932 3.960 0.002 0.000 0.283 223 G C 1.270 176.204 174.900 0.057 0.000 1.177 223 G CA 1.128 46.274 45.100 0.076 0.000 0.978 223 G HN 1.919 nan 8.290 nan 0.000 0.554 224 A N -0.307 122.536 122.820 0.039 0.000 2.024 224 A HA 0.009 4.331 4.320 0.002 0.000 0.220 224 A C 1.851 179.453 177.584 0.029 0.000 1.164 224 A CA 2.248 54.304 52.037 0.032 0.000 0.643 224 A CB -0.347 18.668 19.000 0.026 0.000 0.806 224 A HN 0.657 nan 8.150 nan 0.000 0.451 225 N N -0.004 118.710 118.700 0.024 0.000 2.235 225 N HA 0.265 5.007 4.740 0.002 0.000 0.209 225 N C 0.395 175.907 175.510 0.003 0.000 1.122 225 N CA 0.605 53.663 53.050 0.013 0.000 0.845 225 N CB 0.142 38.633 38.487 0.007 0.000 1.004 225 N HN 0.445 nan 8.380 nan 0.000 0.499 226 A N 1.060 123.895 122.820 0.025 0.000 2.520 226 A HA 0.189 4.510 4.320 0.002 0.000 0.235 226 A C 0.770 178.324 177.584 -0.050 0.000 1.065 226 A CA -0.117 51.937 52.037 0.028 0.000 0.764 226 A CB 0.186 19.242 19.000 0.092 0.000 1.002 226 A HN 0.262 nan 8.150 nan 0.000 0.502 227 L N 1.137 122.273 121.223 -0.145 0.000 2.482 227 L HA 0.358 4.699 4.340 0.002 0.000 0.273 227 L C 1.028 177.813 176.870 -0.142 0.000 1.228 227 L CA 0.188 54.812 54.840 -0.360 0.000 0.827 227 L CB 0.215 41.872 42.059 -0.669 0.000 1.099 227 L HN 0.925 nan 8.230 nan 0.000 0.494 228 T N -0.949 113.586 114.554 -0.031 0.000 2.906 228 T HA 0.881 5.233 4.350 0.002 0.000 0.295 228 T C -0.602 174.151 174.700 0.088 0.000 1.061 228 T CA -0.510 61.613 62.100 0.039 0.000 1.000 228 T CB 2.406 71.314 68.868 0.067 0.000 1.103 228 T HN 0.898 nan 8.240 nan 0.000 0.486 229 A N 1.438 124.219 122.820 -0.066 0.000 2.536 229 A HA 0.840 5.161 4.320 0.002 0.000 0.293 229 A C -1.713 175.798 177.584 -0.122 0.000 1.119 229 A CA -1.211 50.768 52.037 -0.097 0.000 0.654 229 A CB 1.202 20.056 19.000 -0.243 0.000 1.291 229 A HN 0.897 nan 8.150 nan 0.000 0.439 230 K N 0.075 120.438 120.400 -0.061 0.000 2.385 230 K HA 0.609 4.931 4.320 0.002 0.000 0.248 230 K C -1.011 175.616 176.600 0.045 0.000 0.955 230 K CA -0.936 55.347 56.287 -0.007 0.000 0.816 230 K CB 2.377 34.894 32.500 0.028 0.000 1.250 230 K HN 0.412 nan 8.250 nan 0.000 0.434 231 V N 2.045 122.004 119.914 0.075 0.000 2.644 231 V HA 0.022 4.144 4.120 0.002 0.000 0.305 231 V C 1.400 177.547 176.094 0.087 0.000 1.053 231 V CA 2.071 64.441 62.300 0.116 0.000 1.186 231 V CB 0.110 31.993 31.823 0.100 0.000 0.895 231 V HN 1.164 nan 8.190 nan 0.000 0.490 232 G N 3.507 112.358 108.800 0.084 0.000 2.234 232 G HA2 -0.228 3.734 3.960 0.002 0.000 0.235 232 G HA3 -0.228 3.734 3.960 0.002 0.000 0.235 232 G C 0.198 175.134 174.900 0.060 0.000 0.997 232 G CA 0.248 45.377 45.100 0.048 0.000 0.623 232 G HN 0.756 nan 8.290 nan 0.000 0.514 233 E N 1.175 121.440 120.200 0.108 0.000 2.313 233 E HA 0.544 4.896 4.350 0.002 0.000 0.276 233 E C -0.357 176.326 176.600 0.139 0.000 1.031 233 E CA -0.076 56.399 56.400 0.125 0.000 0.857 233 E CB 0.563 30.348 29.700 0.142 0.000 1.040 233 E HN 0.110 nan 8.360 nan 0.000 0.408 234 T N 3.352 117.971 114.554 0.108 0.000 2.767 234 T HA 0.352 4.704 4.350 0.002 0.000 0.284 234 T C -0.637 174.146 174.700 0.139 0.000 0.973 234 T CA -0.605 61.549 62.100 0.090 0.000 0.996 234 T CB 1.065 69.991 68.868 0.097 0.000 0.927 234 T HN 0.199 nan 8.240 nan 0.000 0.456 235 V N 4.127 124.125 119.914 0.140 0.000 2.581 235 V HA 0.507 4.629 4.120 0.002 0.000 0.303 235 V C -0.325 175.796 176.094 0.046 0.000 1.041 235 V CA -1.005 61.372 62.300 0.128 0.000 0.907 235 V CB 1.908 33.898 31.823 0.278 0.000 0.994 235 V HN 0.686 nan 8.190 nan 0.000 0.442 236 L N 5.514 126.667 121.223 -0.116 0.000 2.272 236 L HA 0.546 4.887 4.340 0.002 0.000 0.289 236 L C -0.708 176.096 176.870 -0.110 0.000 1.032 236 L CA 0.220 54.920 54.840 -0.233 0.000 0.810 236 L CB 0.802 42.395 42.059 -0.778 0.000 1.205 236 L HN 0.538 nan 8.230 nan 0.000 0.422 237 L N 7.112 128.330 121.223 -0.008 0.000 2.277 237 L HA 0.462 4.804 4.340 0.002 0.000 0.284 237 L C -0.436 176.489 176.870 0.092 0.000 1.028 237 L CA -0.359 54.494 54.840 0.021 0.000 0.835 237 L CB 0.976 43.014 42.059 -0.034 0.000 1.215 237 L HN 0.553 nan 8.230 nan 0.000 0.425 238 I N 2.438 123.036 120.570 0.047 0.000 2.371 238 I HA 0.197 4.368 4.170 0.002 0.000 0.290 238 I C -0.206 175.966 176.117 0.091 0.000 1.028 238 I CA -0.158 61.180 61.300 0.064 0.000 1.345 238 I CB 0.782 38.778 38.000 -0.006 0.000 1.407 238 I HN 0.536 nan 8.210 nan 0.000 0.501 239 H N 4.488 123.589 119.070 0.053 0.000 2.727 239 H HA 0.448 5.005 4.556 0.002 0.000 0.330 239 H C -0.738 174.558 175.328 -0.054 0.000 0.986 239 H CA -0.486 55.571 56.048 0.015 0.000 1.251 239 H CB 1.198 31.031 29.762 0.117 0.000 1.493 239 H HN 0.653 nan 8.280 nan 0.000 0.515 240 S N 4.528 120.181 115.700 -0.079 0.000 2.501 240 S HA 0.434 4.906 4.470 0.002 0.000 0.301 240 S C -0.696 173.809 174.600 -0.159 0.000 1.096 240 S CA -0.986 57.147 58.200 -0.112 0.000 1.063 240 S CB 2.267 65.352 63.200 -0.193 0.000 1.042 240 S HN 0.627 nan 8.310 nan 0.000 0.494 241 Q N 0.950 120.660 119.800 -0.149 0.000 2.483 241 Q HA 0.474 4.815 4.340 0.002 0.000 0.245 241 Q C 0.058 175.947 176.000 -0.185 0.000 0.902 241 Q CA -0.403 55.282 55.803 -0.197 0.000 0.767 241 Q CB 1.514 30.184 28.738 -0.114 0.000 1.341 241 Q HN 0.958 nan 8.270 nan 0.000 0.453 242 A N 3.047 125.724 122.820 -0.239 0.000 2.167 242 A HA -0.031 4.290 4.320 0.002 0.000 0.214 242 A C 1.222 178.716 177.584 -0.149 0.000 1.151 242 A CA 1.484 53.407 52.037 -0.190 0.000 0.735 242 A CB 0.165 19.036 19.000 -0.216 0.000 0.802 242 A HN 0.607 nan 8.150 nan 0.000 0.467 243 N N -1.768 116.866 118.700 -0.109 0.000 2.218 243 N HA 0.143 4.885 4.740 0.002 0.000 0.224 243 N C 0.136 175.637 175.510 -0.016 0.000 1.248 243 N CA 0.027 53.047 53.050 -0.049 0.000 0.875 243 N CB 0.560 39.050 38.487 0.005 0.000 1.165 243 N HN 0.335 nan 8.380 nan 0.000 0.485 244 R N 0.224 120.704 120.500 -0.033 0.000 2.643 244 R HA 0.230 4.571 4.340 0.002 0.000 0.269 244 R C -1.551 174.705 176.300 -0.073 0.000 1.037 244 R CA -0.616 55.476 56.100 -0.013 0.000 0.894 244 R CB 0.930 31.255 30.300 0.041 0.000 1.238 244 R HN 0.015 nan 8.270 nan 0.000 0.459 245 D N 1.285 121.633 120.400 -0.087 0.000 2.400 245 D HA 0.127 4.769 4.640 0.002 0.000 0.238 245 D C -0.119 176.067 176.300 -0.191 0.000 1.157 245 D CA 0.746 54.603 54.000 -0.238 0.000 0.889 245 D CB 1.506 42.217 40.800 -0.148 0.000 1.199 245 D HN 0.441 nan 8.370 nan 0.000 0.436 246 T N -0.540 113.818 114.554 -0.326 0.000 2.816 246 T HA 0.551 4.902 4.350 0.002 0.000 0.299 246 T C -1.507 173.051 174.700 -0.238 0.000 1.230 246 T CA -0.997 60.983 62.100 -0.199 0.000 1.007 246 T CB 1.130 69.914 68.868 -0.138 0.000 1.289 246 T HN 0.514 nan 8.240 nan 0.000 0.508 247 R N 1.928 122.333 120.500 -0.158 0.000 2.629 247 R HA 0.414 4.756 4.340 0.002 0.000 0.275 247 R C -3.208 172.881 176.300 -0.352 0.000 1.719 247 R CA -1.792 54.234 56.100 -0.123 0.000 1.472 247 R CB 0.768 31.113 30.300 0.074 0.000 1.237 247 R HN 0.311 nan 8.270 nan 0.000 0.589 248 P HA 0.062 nan 4.420 nan 0.000 0.269 248 P C -1.055 175.565 177.300 -1.135 0.000 1.209 248 P CA 0.115 62.608 63.100 -1.013 0.000 0.776 248 P CB 0.486 31.457 31.700 -1.216 0.000 0.876 249 H N 1.257 119.810 119.070 -0.861 0.000 3.038 249 H HA 0.557 5.115 4.556 0.002 0.000 0.362 249 H C -1.950 173.276 175.328 -0.170 0.000 1.167 249 H CA -0.836 54.911 56.048 -0.502 0.000 1.197 249 H CB 0.807 30.487 29.762 -0.135 0.000 1.840 249 H HN 0.176 nan 8.280 nan 0.000 0.540 250 L N 6.212 127.141 121.223 -0.491 0.000 2.276 250 L HA 0.448 4.789 4.340 0.002 0.000 0.286 250 L C -0.952 175.664 176.870 -0.423 0.000 1.024 250 L CA -0.304 54.433 54.840 -0.172 0.000 0.826 250 L CB 0.260 42.284 42.059 -0.058 0.000 1.211 250 L HN 0.635 nan 8.230 nan 0.000 0.422 251 I N 6.266 126.820 120.570 -0.028 0.000 2.587 251 I HA 0.233 4.404 4.170 0.002 0.000 0.284 251 I C 1.450 177.641 176.117 0.124 0.000 1.134 251 I CA 0.721 62.094 61.300 0.121 0.000 1.410 251 I CB 0.187 38.336 38.000 0.247 0.000 1.392 251 I HN 0.925 nan 8.210 nan 0.000 0.545 252 G N 4.191 113.030 108.800 0.066 0.000 2.179 252 G HA2 -0.178 3.783 3.960 0.002 0.000 0.260 252 G HA3 -0.178 3.783 3.960 0.002 0.000 0.260 252 G C 0.324 175.317 174.900 0.156 0.000 0.977 252 G CA -0.029 45.119 45.100 0.080 0.000 0.641 252 G HN 1.020 nan 8.290 nan 0.000 0.533 253 G N -1.613 107.142 108.800 -0.075 0.000 3.243 253 G HA2 0.783 4.745 3.960 0.002 0.000 0.248 253 G HA3 0.783 4.745 3.960 0.002 0.000 0.248 253 G C -0.953 173.443 174.900 -0.841 0.000 1.267 253 G CA -0.287 44.575 45.100 -0.397 0.000 0.906 253 G HN 0.596 nan 8.290 nan 0.000 0.592 254 H N -2.499 116.215 119.070 -0.594 0.000 2.966 254 H HA 0.555 5.112 4.556 0.002 0.000 0.330 254 H C 0.025 175.229 175.328 -0.207 0.000 1.292 254 H CA -0.121 55.813 56.048 -0.190 0.000 1.127 254 H CB 1.799 31.541 29.762 -0.034 0.000 1.863 254 H HN 0.787 nan 8.280 nan 0.000 0.543 255 G N 0.320 109.133 108.800 0.023 0.000 2.404 255 G HA2 0.124 4.086 3.960 0.002 0.000 0.316 255 G HA3 0.124 4.086 3.960 0.002 0.000 0.316 255 G C -0.153 174.615 174.900 -0.220 0.000 1.074 255 G CA -0.362 44.511 45.100 -0.379 0.000 0.989 255 G HN 0.589 nan 8.290 nan 0.000 0.430 256 D N 2.039 122.374 120.400 -0.108 0.000 2.097 256 D HA -0.049 4.592 4.640 0.002 0.000 0.195 256 D C -0.020 175.887 176.300 -0.656 0.000 0.989 256 D CA 1.232 55.059 54.000 -0.289 0.000 0.827 256 D CB 0.230 40.925 40.800 -0.175 0.000 0.966 256 D HN 0.572 nan 8.370 nan 0.000 0.456 257 W N -0.357 120.812 121.300 -0.219 0.000 2.900 257 W HA 0.490 5.151 4.660 0.002 0.000 0.336 257 W C -1.199 175.017 176.519 -0.506 0.000 1.064 257 W CA -0.751 56.358 57.345 -0.394 0.000 1.237 257 W CB 1.756 30.970 29.460 -0.410 0.000 1.391 257 W HN -0.461 nan 8.180 nan 0.000 0.468 258 V N 2.702 122.394 119.914 -0.370 0.000 2.638 258 V HA 0.389 4.510 4.120 0.002 0.000 0.306 258 V C -0.891 175.008 176.094 -0.326 0.000 1.052 258 V CA -0.979 61.098 62.300 -0.370 0.000 0.885 258 V CB 1.873 33.365 31.823 -0.551 0.000 0.999 258 V HN 0.556 nan 8.190 nan 0.000 0.424 259 W N 4.121 125.422 121.300 0.001 0.000 2.296 259 W HA 0.305 4.966 4.660 0.002 0.000 0.333 259 W C 1.205 177.723 176.519 -0.002 0.000 0.931 259 W CA -0.369 56.995 57.345 0.032 0.000 1.538 259 W CB 0.961 30.472 29.460 0.084 0.000 1.417 259 W HN 0.978 nan 8.180 nan 0.000 0.380 260 E N -0.152 120.149 120.200 0.169 0.000 2.150 260 E HA -0.179 4.173 4.350 0.002 0.000 0.193 260 E C 1.673 178.362 176.600 0.149 0.000 0.985 260 E CA 1.856 58.376 56.400 0.199 0.000 0.814 260 E CB -0.237 29.619 29.700 0.260 0.000 0.752 260 E HN 0.175 nan 8.360 nan 0.000 0.466 261 T N -3.014 111.611 114.554 0.117 0.000 3.118 261 T HA 0.259 4.610 4.350 0.002 0.000 0.260 261 T C 1.550 176.220 174.700 -0.050 0.000 1.139 261 T CA 0.312 62.440 62.100 0.048 0.000 1.085 261 T CB 0.163 69.063 68.868 0.053 0.000 0.934 261 T HN 0.491 nan 8.240 nan 0.000 0.518 262 G N 1.444 110.219 108.800 -0.043 0.000 2.137 262 G HA2 -0.188 3.773 3.960 0.002 0.000 0.237 262 G HA3 -0.188 3.773 3.960 0.002 0.000 0.237 262 G C -0.218 174.311 174.900 -0.619 0.000 1.002 262 G CA -0.168 44.766 45.100 -0.277 0.000 0.702 262 G HN 0.556 nan 8.290 nan 0.000 0.515 263 K N -0.036 120.133 120.400 -0.386 0.000 2.535 263 K HA 0.522 4.843 4.320 0.002 0.000 0.253 263 K C 0.295 176.778 176.600 -0.195 0.000 0.953 263 K CA -1.157 54.875 56.287 -0.426 0.000 0.863 263 K CB 0.797 33.169 32.500 -0.213 0.000 1.111 263 K HN -0.017 nan 8.250 nan 0.000 0.431 264 F N 0.783 120.581 119.950 -0.254 0.000 2.604 264 F HA -0.013 4.516 4.527 0.003 0.000 0.298 264 F C 1.918 177.700 175.800 -0.030 0.000 1.131 264 F CA 0.259 58.044 58.000 -0.359 0.000 1.457 264 F CB -0.563 38.141 39.000 -0.495 0.000 1.095 264 F HN 0.618 nan 8.300 nan 0.000 0.574 265 A N -0.758 122.161 122.820 0.165 0.000 2.167 265 A HA -0.019 4.303 4.320 0.002 0.000 0.214 265 A C 1.085 178.769 177.584 0.167 0.000 1.151 265 A CA 0.280 52.405 52.037 0.147 0.000 0.735 265 A CB -0.569 18.492 19.000 0.101 0.000 0.802 265 A HN 0.152 nan 8.150 nan 0.000 0.467 266 N N 1.308 120.141 118.700 0.221 0.000 2.498 266 N HA 0.313 5.054 4.740 0.002 0.000 0.287 266 N C -2.944 172.727 175.510 0.269 0.000 1.097 266 N CA -1.371 51.805 53.050 0.209 0.000 0.973 266 N CB 0.660 39.262 38.487 0.192 0.000 1.153 266 N HN 0.129 nan 8.380 nan 0.000 0.472 267 P HA 0.160 nan 4.420 nan 0.000 0.268 267 P C -2.464 174.782 177.300 -0.089 0.000 1.205 267 P CA -0.780 62.344 63.100 0.039 0.000 0.771 267 P CB -0.033 31.670 31.700 0.005 0.000 0.858 268 P HA 0.196 nan 4.420 nan 0.000 0.276 268 P C -0.410 176.811 177.300 -0.132 0.000 1.252 268 P CA -0.214 62.489 63.100 -0.662 0.000 0.802 268 P CB 0.943 31.822 31.700 -1.368 0.000 1.035 269 Q N 0.252 119.985 119.800 -0.111 0.000 2.214 269 Q HA 0.371 4.712 4.340 0.002 0.000 0.251 269 Q C 0.306 176.242 176.000 -0.107 0.000 0.936 269 Q CA -0.663 55.125 55.803 -0.025 0.000 0.894 269 Q CB 1.609 30.316 28.738 -0.052 0.000 1.252 269 Q HN 0.452 nan 8.270 nan 0.000 0.448 270 R N 0.398 120.734 120.500 -0.273 0.000 2.787 270 R HA 0.404 4.745 4.340 0.002 0.000 0.271 270 R C -0.777 175.302 176.300 -0.370 0.000 0.993 270 R CA -0.649 55.070 56.100 -0.635 0.000 0.993 270 R CB 1.038 30.644 30.300 -1.157 0.000 1.155 270 R HN 0.540 nan 8.270 nan 0.000 0.486 271 D N 0.246 120.418 120.400 -0.379 0.000 3.041 271 D HA -0.142 4.500 4.640 0.002 0.000 0.220 271 D C -0.285 175.991 176.300 -0.041 0.000 1.157 271 D CA 0.844 54.704 54.000 -0.235 0.000 0.876 271 D CB -1.008 39.644 40.800 -0.246 0.000 1.107 271 D HN 0.481 nan 8.370 nan 0.000 0.422 272 L N 1.099 122.315 121.223 -0.012 0.000 2.456 272 L HA 0.026 4.368 4.340 0.002 0.000 0.272 272 L C 2.254 179.324 176.870 0.334 0.000 1.189 272 L CA 0.358 55.287 54.840 0.147 0.000 0.846 272 L CB 0.478 42.632 42.059 0.158 0.000 1.111 272 L HN 0.139 nan 8.230 nan 0.000 0.475 273 E N 0.935 121.326 120.200 0.318 0.000 2.060 273 E HA 0.000 4.352 4.350 0.002 0.000 0.189 273 E C -0.172 176.671 176.600 0.406 0.000 0.974 273 E CA 0.572 57.166 56.400 0.323 0.000 0.808 273 E CB 0.244 30.068 29.700 0.207 0.000 0.768 273 E HN 0.602 nan 8.360 nan 0.000 0.453 274 T N 0.752 115.492 114.554 0.310 0.000 2.952 274 T HA 0.426 4.777 4.350 0.002 0.000 0.305 274 T C -1.447 173.431 174.700 0.297 0.000 1.064 274 T CA -0.868 61.312 62.100 0.133 0.000 1.008 274 T CB 1.054 69.889 68.868 -0.055 0.000 1.078 274 T HN 0.392 nan 8.240 nan 0.000 0.459 275 W N 1.659 123.012 121.300 0.088 0.000 3.075 275 W HA 0.886 5.547 4.660 0.002 0.000 0.334 275 W C -1.451 175.170 176.519 0.170 0.000 1.288 275 W CA -1.426 55.982 57.345 0.105 0.000 1.095 275 W CB 0.682 30.194 29.460 0.087 0.000 1.564 275 W HN 0.490 nan 8.180 nan 0.000 0.629 276 F N 2.544 122.613 119.950 0.198 0.000 2.579 276 F HA 0.488 5.016 4.527 0.002 0.000 0.325 276 F C -1.119 174.728 175.800 0.079 0.000 1.162 276 F CA -1.810 56.225 58.000 0.058 0.000 0.946 276 F CB 0.893 39.923 39.000 0.051 0.000 1.211 276 F HN 0.135 nan 8.300 nan 0.000 0.447 277 I N 6.252 126.583 120.570 -0.398 0.000 2.307 277 I HA 0.342 4.514 4.170 0.002 0.000 0.289 277 I C 0.229 175.978 176.117 -0.613 0.000 1.021 277 I CA -0.581 60.518 61.300 -0.334 0.000 1.224 277 I CB 1.042 38.923 38.000 -0.199 0.000 1.376 277 I HN 0.533 nan 8.210 nan 0.000 0.470 278 R N 3.444 123.689 120.500 -0.424 0.000 2.570 278 R HA 0.266 4.608 4.340 0.002 0.000 0.277 278 R C 0.885 177.070 176.300 -0.192 0.000 1.039 278 R CA -0.103 55.809 56.100 -0.315 0.000 1.065 278 R CB 0.321 30.584 30.300 -0.062 0.000 0.964 278 R HN 0.816 nan 8.270 nan 0.000 0.428 279 G N 0.758 109.466 108.800 -0.154 0.000 2.265 279 G HA2 0.303 4.264 3.960 0.002 0.000 0.240 279 G HA3 0.303 4.264 3.960 0.002 0.000 0.240 279 G C 0.844 175.728 174.900 -0.027 0.000 1.270 279 G CA 0.202 45.252 45.100 -0.083 0.000 0.901 279 G HN 0.829 nan 8.290 nan 0.000 0.507 280 G N 0.138 108.931 108.800 -0.012 0.000 2.142 280 G HA2 0.123 4.084 3.960 0.002 0.000 0.225 280 G HA3 0.123 4.084 3.960 0.002 0.000 0.225 280 G C 0.356 175.354 174.900 0.163 0.000 1.015 280 G CA 0.779 45.942 45.100 0.105 0.000 0.716 280 G HN 2.210 nan 8.290 nan 0.000 0.508 281 S N -1.716 114.006 115.700 0.036 0.000 2.625 281 S HA 0.967 5.439 4.470 0.002 0.000 0.271 281 S C -0.450 174.127 174.600 -0.038 0.000 1.161 281 S CA 0.225 58.444 58.200 0.031 0.000 0.820 281 S CB 2.034 65.239 63.200 0.008 0.000 1.137 281 S HN 2.005 nan 8.310 nan 0.000 0.470 282 A N 0.081 122.866 122.820 -0.058 0.000 2.365 282 A HA 0.966 5.287 4.320 0.002 0.000 0.318 282 A C 0.187 177.730 177.584 -0.068 0.000 1.091 282 A CA -0.366 51.636 52.037 -0.059 0.000 0.763 282 A CB 1.200 20.152 19.000 -0.080 0.000 1.248 282 A HN 1.666 nan 8.150 nan 0.000 0.442 283 G N -0.618 108.198 108.800 0.027 0.000 2.816 283 G HA2 0.880 4.841 3.960 0.002 0.000 0.288 283 G HA3 0.880 4.841 3.960 0.002 0.000 0.288 283 G C -0.728 174.259 174.900 0.146 0.000 1.334 283 G CA -0.178 44.966 45.100 0.074 0.000 0.978 283 G HN 1.862 nan 8.290 nan 0.000 0.493 284 A N -1.412 121.535 122.820 0.212 0.000 2.520 284 A HA 0.921 5.243 4.320 0.002 0.000 0.298 284 A C -0.618 177.121 177.584 0.257 0.000 1.051 284 A CA 0.030 52.215 52.037 0.247 0.000 0.690 284 A CB 1.562 20.717 19.000 0.258 0.000 1.281 284 A HN 2.184 nan 8.150 nan 0.000 0.402 285 A N 1.501 124.407 122.820 0.143 0.000 2.393 285 A HA 0.769 5.091 4.320 0.002 0.000 0.306 285 A C -1.061 176.563 177.584 0.066 0.000 1.050 285 A CA -0.405 51.602 52.037 -0.050 0.000 0.724 285 A CB 0.922 19.666 19.000 -0.426 0.000 1.248 285 A HN 0.869 nan 8.150 nan 0.000 0.424 286 L N 1.845 123.129 121.223 0.101 0.000 2.322 286 L HA 0.589 4.931 4.340 0.002 0.000 0.279 286 L C -0.942 175.991 176.870 0.105 0.000 1.036 286 L CA -0.629 54.291 54.840 0.133 0.000 0.807 286 L CB 1.490 43.699 42.059 0.249 0.000 1.226 286 L HN 0.778 nan 8.230 nan 0.000 0.433 287 Y N 1.035 121.276 120.300 -0.099 0.000 2.470 287 Y HA 0.385 4.936 4.550 0.002 0.000 0.341 287 Y C -0.692 175.059 175.900 -0.249 0.000 1.021 287 Y CA -0.886 57.079 58.100 -0.226 0.000 1.025 287 Y CB 2.128 40.357 38.460 -0.384 0.000 1.266 287 Y HN 0.451 nan 8.280 nan 0.000 0.448 288 T N 7.154 121.211 114.554 -0.829 0.000 2.743 288 T HA 0.377 4.728 4.350 0.002 0.000 0.292 288 T C -0.664 173.442 174.700 -0.989 0.000 0.972 288 T CA -0.241 61.482 62.100 -0.629 0.000 0.967 288 T CB -0.277 68.405 68.868 -0.310 0.000 0.926 288 T HN 0.348 nan 8.240 nan 0.000 0.459 289 F N 2.666 122.353 119.950 -0.438 0.000 2.529 289 F HA 0.221 4.750 4.527 0.003 0.000 0.365 289 F C 1.706 177.424 175.800 -0.136 0.000 1.102 289 F CA 0.129 57.982 58.000 -0.245 0.000 1.271 289 F CB 0.777 39.742 39.000 -0.058 0.000 1.120 289 F HN 0.487 nan 8.300 nan 0.000 0.579 290 K N 1.287 121.766 120.400 0.132 0.000 2.450 290 K HA 0.168 4.489 4.320 0.002 0.000 0.206 290 K C -0.176 176.471 176.600 0.079 0.000 1.148 290 K CA 0.026 56.351 56.287 0.064 0.000 1.014 290 K CB 0.822 33.320 32.500 -0.004 0.000 0.966 290 K HN 0.515 nan 8.250 nan 0.000 0.566 291 Q N 1.038 120.977 119.800 0.232 0.000 2.372 291 Q HA 0.364 4.706 4.340 0.002 0.000 0.273 291 Q C -2.731 173.498 176.000 0.381 0.000 1.078 291 Q CA -2.004 53.902 55.803 0.171 0.000 0.806 291 Q CB 2.614 31.389 28.738 0.063 0.000 1.332 291 Q HN -0.032 nan 8.270 nan 0.000 0.435 292 P HA 0.565 nan 4.420 nan 0.000 0.278 292 P C -0.074 177.429 177.300 0.337 0.000 1.266 292 P CA 0.200 63.493 63.100 0.321 0.000 0.807 292 P CB 1.187 33.039 31.700 0.255 0.000 1.094 293 G N -1.451 107.490 108.800 0.235 0.000 2.343 293 G HA2 0.054 4.016 3.960 0.002 0.000 0.465 293 G HA3 0.054 4.016 3.960 0.002 0.000 0.465 293 G C -1.648 173.330 174.900 0.130 0.000 1.282 293 G CA -0.672 44.501 45.100 0.121 0.000 0.996 293 G HN 0.390 nan 8.290 nan 0.000 0.521 294 V N 1.505 121.437 119.914 0.031 0.000 2.334 294 V HA 0.497 4.619 4.120 0.002 0.000 0.267 294 V C -0.295 175.816 176.094 0.028 0.000 1.040 294 V CA -0.545 61.783 62.300 0.045 0.000 0.866 294 V CB 0.138 31.919 31.823 -0.071 0.000 1.019 294 V HN 0.545 nan 8.190 nan 0.000 0.468 295 Y N 2.560 122.908 120.300 0.079 0.000 2.316 295 Y HA 0.640 5.192 4.550 0.002 0.000 0.324 295 Y C 0.692 176.691 175.900 0.165 0.000 1.267 295 Y CA -0.401 57.787 58.100 0.147 0.000 1.311 295 Y CB 1.073 39.680 38.460 0.246 0.000 1.267 295 Y HN 0.652 nan 8.280 nan 0.000 0.516 296 A N 1.999 125.025 122.820 0.344 0.000 2.312 296 A HA 0.556 4.877 4.320 0.002 0.000 0.326 296 A C -1.978 175.829 177.584 0.371 0.000 1.172 296 A CA -0.536 51.718 52.037 0.361 0.000 0.821 296 A CB 0.336 19.498 19.000 0.270 0.000 1.166 296 A HN 0.670 nan 8.150 nan 0.000 0.493 297 Y N 3.332 123.767 120.300 0.225 0.000 2.328 297 Y HA 0.588 5.139 4.550 0.002 0.000 0.336 297 Y C -1.080 174.979 175.900 0.266 0.000 0.960 297 Y CA -1.309 56.913 58.100 0.203 0.000 1.134 297 Y CB 1.271 39.853 38.460 0.203 0.000 1.166 297 Y HN 0.801 nan 8.280 nan 0.000 0.464 298 L N 3.025 124.094 121.223 -0.258 0.000 2.568 298 L HA 0.560 4.901 4.340 0.002 0.000 0.257 298 L C -1.285 175.460 176.870 -0.207 0.000 1.024 298 L CA -1.320 53.416 54.840 -0.174 0.000 0.854 298 L CB 1.167 43.067 42.059 -0.264 0.000 1.460 298 L HN 0.573 nan 8.230 nan 0.000 0.409 299 N N 0.579 119.202 118.700 -0.128 0.000 2.452 299 N HA 0.042 4.784 4.740 0.002 0.000 0.266 299 N C 0.114 175.555 175.510 -0.114 0.000 1.175 299 N CA 0.274 53.252 53.050 -0.120 0.000 0.945 299 N CB 0.187 38.636 38.487 -0.064 0.000 1.063 299 N HN 0.800 nan 8.380 nan 0.000 0.472 300 H N 3.157 122.141 119.070 -0.144 0.000 2.592 300 H HA 0.060 4.617 4.556 0.002 0.000 0.291 300 H C -0.308 174.975 175.328 -0.073 0.000 1.052 300 H CA -0.023 55.953 56.048 -0.119 0.000 1.175 300 H CB -0.149 29.495 29.762 -0.196 0.000 1.378 300 H HN 0.523 nan 8.280 nan 0.000 0.576 301 N N 1.550 120.269 118.700 0.031 0.000 2.415 301 N HA -0.020 4.721 4.740 0.002 0.000 0.250 301 N C 1.098 176.593 175.510 -0.026 0.000 1.127 301 N CA -0.132 52.930 53.050 0.020 0.000 0.945 301 N CB 0.364 38.861 38.487 0.017 0.000 1.196 301 N HN 0.368 nan 8.380 nan 0.000 0.499 302 L N 3.739 124.950 121.223 -0.020 0.000 2.275 302 L HA -0.088 4.254 4.340 0.002 0.000 0.215 302 L C 1.909 178.838 176.870 0.098 0.000 1.119 302 L CA 0.703 55.562 54.840 0.032 0.000 0.790 302 L CB -0.100 41.965 42.059 0.010 0.000 0.919 302 L HN 0.569 nan 8.230 nan 0.000 0.443 303 I N -0.245 120.344 120.570 0.032 0.000 2.202 303 I HA -0.246 3.925 4.170 0.002 0.000 0.242 303 I C 2.395 178.505 176.117 -0.012 0.000 1.091 303 I CA 1.299 62.611 61.300 0.019 0.000 1.368 303 I CB -0.334 37.666 38.000 0.001 0.000 1.058 303 I HN 0.236 nan 8.210 nan 0.000 0.410 304 E N 1.138 121.316 120.200 -0.037 0.000 2.118 304 E HA -0.234 4.118 4.350 0.002 0.000 0.195 304 E C 2.296 178.811 176.600 -0.143 0.000 0.992 304 E CA 1.385 57.740 56.400 -0.075 0.000 0.804 304 E CB -0.193 29.471 29.700 -0.060 0.000 0.741 304 E HN 0.551 nan 8.360 nan 0.000 0.458 305 A N 0.741 123.454 122.820 -0.177 0.000 1.832 305 A HA -0.106 4.216 4.320 0.002 0.000 0.214 305 A C 1.857 179.220 177.584 -0.369 0.000 1.204 305 A CA 1.106 52.923 52.037 -0.366 0.000 0.606 305 A CB -0.697 18.012 19.000 -0.486 0.000 0.849 305 A HN 0.160 nan 8.150 nan 0.000 0.445 306 F N -0.290 119.575 119.950 -0.142 0.000 2.335 306 F HA 0.052 4.581 4.527 0.002 0.000 0.296 306 F C 2.547 178.290 175.800 -0.095 0.000 1.091 306 F CA 1.124 59.058 58.000 -0.110 0.000 1.399 306 F CB 0.100 39.045 39.000 -0.092 0.000 1.067 306 F HN 0.156 nan 8.300 nan 0.000 0.520 307 E N 0.018 120.262 120.200 0.074 0.000 2.102 307 E HA 0.068 4.420 4.350 0.002 0.000 0.190 307 E C 2.191 178.760 176.600 -0.051 0.000 0.971 307 E CA 0.883 57.288 56.400 0.008 0.000 0.821 307 E CB -0.132 29.566 29.700 -0.002 0.000 0.777 307 E HN 0.364 nan 8.360 nan 0.000 0.460 308 L N -1.275 119.899 121.223 -0.082 0.000 2.556 308 L HA 0.284 4.626 4.340 0.002 0.000 0.226 308 L C 1.369 178.172 176.870 -0.111 0.000 1.089 308 L CA 0.601 55.373 54.840 -0.112 0.000 0.864 308 L CB 0.477 42.471 42.059 -0.108 0.000 1.067 308 L HN 0.249 nan 8.230 nan 0.000 0.477 309 G N -0.018 108.682 108.800 -0.166 0.000 2.227 309 G HA2 -0.150 3.811 3.960 0.002 0.000 0.168 309 G HA3 -0.150 3.811 3.960 0.002 0.000 0.168 309 G C 0.402 175.057 174.900 -0.409 0.000 1.006 309 G CA -0.157 44.813 45.100 -0.215 0.000 0.684 309 G HN 0.267 nan 8.290 nan 0.000 0.489 310 A N 0.310 122.832 122.820 -0.496 0.000 3.091 310 A HA 0.894 5.216 4.320 0.002 0.000 0.264 310 A C 0.617 177.454 177.584 -1.244 0.000 1.673 310 A CA 1.117 52.621 52.037 -0.888 0.000 1.362 310 A CB -0.682 18.065 19.000 -0.421 0.000 1.137 310 A HN 2.074 nan 8.150 nan 0.000 0.617 311 A N 0.130 122.166 122.820 -1.305 0.000 2.566 311 A HA 0.808 5.129 4.320 0.002 0.000 0.297 311 A C -0.110 177.221 177.584 -0.420 0.000 1.059 311 A CA 0.093 51.675 52.037 -0.759 0.000 0.691 311 A CB 0.915 19.527 19.000 -0.646 0.000 1.282 311 A HN 1.528 nan 8.150 nan 0.000 0.401 312 G N -0.158 108.651 108.800 0.015 0.000 2.798 312 G HA2 0.700 4.661 3.960 0.002 0.000 0.286 312 G HA3 0.700 4.661 3.960 0.002 0.000 0.286 312 G C -1.291 173.693 174.900 0.140 0.000 1.389 312 G CA -0.563 44.567 45.100 0.050 0.000 0.894 312 G HN 0.849 nan 8.290 nan 0.000 0.488 313 H N -1.262 117.889 119.070 0.134 0.000 2.622 313 H HA 0.568 5.125 4.556 0.003 0.000 0.363 313 H C -0.653 174.734 175.328 0.097 0.000 1.151 313 H CA -0.751 55.373 56.048 0.126 0.000 1.184 313 H CB 2.676 32.488 29.762 0.084 0.000 1.643 313 H HN 0.197 nan 8.280 nan 0.000 0.531 314 I N 2.358 123.087 120.570 0.266 0.000 2.411 314 I HA 0.206 4.378 4.170 0.002 0.000 0.284 314 I C -0.497 175.690 176.117 0.117 0.000 1.012 314 I CA -0.626 60.744 61.300 0.117 0.000 1.119 314 I CB 1.665 39.706 38.000 0.069 0.000 1.261 314 I HN 0.330 nan 8.210 nan 0.000 0.448 315 K N 6.291 126.720 120.400 0.048 0.000 2.262 315 K HA 0.568 4.889 4.320 0.002 0.000 0.282 315 K C -1.233 175.355 176.600 -0.020 0.000 1.066 315 K CA -0.385 55.930 56.287 0.047 0.000 0.901 315 K CB 1.165 33.691 32.500 0.042 0.000 1.089 315 K HN 0.442 nan 8.250 nan 0.000 0.476 316 V N 4.751 124.668 119.914 0.005 0.000 2.409 316 V HA 0.250 4.371 4.120 0.002 0.000 0.291 316 V C -0.332 175.781 176.094 0.033 0.000 1.020 316 V CA -0.969 61.284 62.300 -0.077 0.000 0.848 316 V CB 1.467 33.181 31.823 -0.181 0.000 0.990 316 V HN 0.763 nan 8.190 nan 0.000 0.430 317 E N 2.567 122.776 120.200 0.015 0.000 2.318 317 E HA 0.809 5.161 4.350 0.002 0.000 0.265 317 E C 0.522 177.163 176.600 0.070 0.000 1.069 317 E CA 0.323 56.752 56.400 0.050 0.000 0.893 317 E CB 1.947 31.669 29.700 0.037 0.000 1.076 317 E HN 1.027 nan 8.360 nan 0.000 0.414 318 G N 0.931 109.784 108.800 0.087 0.000 2.325 318 G HA2 -0.061 3.901 3.960 0.002 0.000 0.285 318 G HA3 -0.061 3.901 3.960 0.002 0.000 0.285 318 G C -1.183 173.790 174.900 0.122 0.000 1.303 318 G CA -0.878 44.278 45.100 0.093 0.000 0.970 318 G HN 0.372 nan 8.290 nan 0.000 0.490 319 K N 0.340 120.808 120.400 0.114 0.000 2.201 319 K HA 0.326 4.647 4.320 0.002 0.000 0.278 319 K C -0.013 176.689 176.600 0.170 0.000 1.027 319 K CA -0.789 55.579 56.287 0.134 0.000 0.909 319 K CB 0.808 33.362 32.500 0.091 0.000 1.062 319 K HN 0.570 nan 8.250 nan 0.000 0.465 320 W N 4.997 126.329 121.300 0.053 0.000 2.210 320 W HA 0.032 4.694 4.660 0.002 0.000 0.330 320 W C -0.509 176.043 176.519 0.054 0.000 1.334 320 W CA 0.065 57.444 57.345 0.057 0.000 1.227 320 W CB 0.682 30.168 29.460 0.043 0.000 1.178 320 W HN 0.558 nan 8.180 nan 0.000 0.560 321 N N 4.480 122.727 118.700 -0.755 0.000 2.558 321 N HA 0.038 4.780 4.740 0.002 0.000 0.242 321 N C 0.200 175.409 175.510 -0.501 0.000 0.979 321 N CA -0.152 52.620 53.050 -0.464 0.000 0.931 321 N CB 0.601 38.880 38.487 -0.346 0.000 1.122 321 N HN 0.312 nan 8.380 nan 0.000 0.508 322 D N 1.516 121.858 120.400 -0.097 0.000 2.310 322 D HA -0.128 4.514 4.640 0.002 0.000 0.212 322 D C 0.947 177.265 176.300 0.031 0.000 0.965 322 D CA 0.720 54.781 54.000 0.101 0.000 0.879 322 D CB 0.328 41.247 40.800 0.198 0.000 0.921 322 D HN 0.657 nan 8.370 nan 0.000 0.510 323 D N -0.167 120.217 120.400 -0.028 0.000 2.117 323 D HA -0.064 4.578 4.640 0.002 0.000 0.198 323 D C 2.124 178.404 176.300 -0.034 0.000 0.982 323 D CA 0.653 54.641 54.000 -0.019 0.000 0.828 323 D CB 0.027 40.813 40.800 -0.024 0.000 0.967 323 D HN 0.123 nan 8.370 nan 0.000 0.464 324 L N -0.996 120.171 121.223 -0.094 0.000 2.109 324 L HA 0.093 4.434 4.340 0.002 0.000 0.207 324 L C 1.082 177.931 176.870 -0.035 0.000 1.086 324 L CA 0.498 55.288 54.840 -0.083 0.000 0.760 324 L CB -0.040 41.931 42.059 -0.148 0.000 0.910 324 L HN 0.183 nan 8.230 nan 0.000 0.437 325 M N -0.599 118.985 119.600 -0.026 0.000 2.325 325 M HA 0.307 4.788 4.480 0.002 0.000 0.285 325 M C -1.739 174.769 176.300 0.347 0.000 1.119 325 M CA -0.531 54.862 55.300 0.156 0.000 0.959 325 M CB 2.063 34.801 32.600 0.231 0.000 1.737 325 M HN -0.222 nan 8.290 nan 0.000 0.486 326 K N 3.012 123.577 120.400 0.275 0.000 2.501 326 K HA 0.327 4.649 4.320 0.002 0.000 0.252 326 K C -1.454 175.241 176.600 0.159 0.000 0.934 326 K CA -0.531 55.915 56.287 0.265 0.000 0.797 326 K CB 2.482 35.093 32.500 0.184 0.000 1.270 326 K HN 0.831 nan 8.250 nan 0.000 0.431 327 Q N 5.716 125.579 119.800 0.105 0.000 2.324 327 Q HA 0.083 4.425 4.340 0.002 0.000 0.257 327 Q C 0.644 176.667 176.000 0.038 0.000 1.080 327 Q CA -0.259 55.569 55.803 0.042 0.000 0.907 327 Q CB 0.525 29.254 28.738 -0.015 0.000 1.274 327 Q HN 0.630 nan 8.270 nan 0.000 0.434 328 I N 2.458 123.051 120.570 0.039 0.000 2.333 328 I HA -0.049 4.123 4.170 0.002 0.000 0.246 328 I C 0.381 176.509 176.117 0.019 0.000 1.106 328 I CA 1.309 62.628 61.300 0.033 0.000 1.411 328 I CB -0.309 37.712 38.000 0.034 0.000 1.082 328 I HN 0.497 nan 8.210 nan 0.000 0.420 329 K N 1.157 121.565 120.400 0.013 0.000 2.541 329 K HA 0.548 4.869 4.320 0.002 0.000 0.250 329 K C -0.674 175.925 176.600 -0.002 0.000 0.950 329 K CA -0.398 55.892 56.287 0.005 0.000 0.805 329 K CB 2.693 35.197 32.500 0.005 0.000 1.166 329 K HN -0.042 nan 8.250 nan 0.000 0.430 330 A N 3.838 126.652 122.820 -0.009 0.000 2.406 330 A HA 0.389 4.711 4.320 0.002 0.000 0.243 330 A C -1.978 175.598 177.584 -0.014 0.000 1.082 330 A CA -0.775 51.251 52.037 -0.017 0.000 0.786 330 A CB -0.662 18.324 19.000 -0.024 0.000 1.029 330 A HN 0.391 nan 8.150 nan 0.000 0.495 331 P HA 0.357 nan 4.420 nan 0.000 0.261 331 P C -0.340 176.952 177.300 -0.013 0.000 1.183 331 P CA 1.022 64.114 63.100 -0.014 0.000 0.761 331 P CB 0.555 32.244 31.700 -0.018 0.000 0.785 332 A N 4.089 126.903 122.820 -0.010 0.000 2.599 332 A HA 0.673 4.994 4.320 0.002 0.000 0.290 332 A C -2.750 174.829 177.584 -0.007 0.000 1.101 332 A CA -1.176 50.856 52.037 -0.009 0.000 0.674 332 A CB -0.354 18.641 19.000 -0.007 0.000 1.277 332 A HN 0.358 nan 8.150 nan 0.000 0.419 333 P HA 0.330 nan 4.420 nan 0.000 0.266 333 P C -0.486 176.811 177.300 -0.005 0.000 1.195 333 P CA 0.091 63.187 63.100 -0.006 0.000 0.768 333 P CB 0.093 31.790 31.700 -0.005 0.000 0.838 334 I N 4.410 124.977 120.570 -0.004 0.000 2.668 334 I HA 0.003 4.174 4.170 0.002 0.000 0.285 334 I C -1.537 174.579 176.117 -0.003 0.000 1.168 334 I CA -1.389 59.909 61.300 -0.003 0.000 1.424 334 I CB -0.276 37.722 38.000 -0.004 0.000 1.377 334 I HN 0.291 nan 8.210 nan 0.000 0.560 335 P HA 0.172 nan 4.420 nan 0.000 0.265 335 P C -0.503 176.797 177.300 -0.001 0.000 1.193 335 P CA 0.094 63.193 63.100 -0.001 0.000 0.765 335 P CB 0.542 32.242 31.700 -0.000 0.000 0.823 336 R N 0.000 120.499 120.500 -0.001 0.000 2.786 336 R HA 0.000 4.341 4.340 0.002 0.000 0.208 336 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 336 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535