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 2jfc_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 SGLSGTLMVL 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 0.000 176.212 176.300 -0.147 0.000 2.045 2 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 2 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 3 A N 3.025 125.666 122.820 -0.299 0.000 1.972 3 A HA -0.148 4.172 4.320 0.000 0.000 0.219 3 A C 1.576 178.987 177.584 -0.288 0.000 1.169 3 A CA 1.577 53.271 52.037 -0.572 0.000 0.635 3 A CB -0.164 18.152 19.000 -1.141 0.000 0.810 3 A HN 0.555 nan 8.150 nan 0.000 0.446 4 D N -0.109 120.207 120.400 -0.140 0.000 2.190 4 D HA -0.128 4.512 4.640 0.000 0.000 0.200 4 D C 1.572 177.892 176.300 0.034 0.000 0.992 4 D CA 1.388 55.378 54.000 -0.017 0.000 0.854 4 D CB -0.145 40.634 40.800 -0.035 0.000 0.936 4 D HN 0.515 nan 8.370 nan 0.000 0.462 5 K N -0.434 119.955 120.400 -0.019 0.000 2.374 5 K HA 0.191 4.511 4.320 0.000 0.000 0.196 5 K C 0.435 177.034 176.600 -0.002 0.000 1.023 5 K CA -0.190 56.093 56.287 -0.006 0.000 1.103 5 K CB 0.680 33.167 32.500 -0.021 0.000 0.848 5 K HN 0.104 nan 8.250 nan 0.000 0.528 6 L N 2.680 123.883 121.223 -0.034 0.000 2.453 6 L HA 0.196 4.536 4.340 0.000 0.000 0.261 6 L C -2.013 174.865 176.870 0.013 0.000 1.179 6 L CA -2.128 52.679 54.840 -0.056 0.000 0.813 6 L CB 0.246 42.215 42.059 -0.150 0.000 1.110 6 L HN -0.079 nan 8.230 nan 0.000 0.466 7 P HA 0.055 nan 4.420 nan 0.000 0.271 7 P C -1.158 176.143 177.300 0.000 0.000 1.216 7 P CA 0.180 63.307 63.100 0.046 0.000 0.771 7 P CB 0.368 32.072 31.700 0.006 0.000 0.864 8 H N 1.186 120.214 119.070 -0.070 0.000 2.458 8 H HA 0.429 4.985 4.556 0.000 0.000 0.330 8 H C 0.339 175.614 175.328 -0.089 0.000 1.111 8 H CA -0.317 55.680 56.048 -0.085 0.000 1.245 8 H CB 1.662 31.371 29.762 -0.089 0.000 1.456 8 H HN 0.424 nan 8.280 nan 0.000 0.488 9 T N 0.493 115.027 114.554 -0.033 0.000 2.909 9 T HA 0.400 4.750 4.350 0.000 0.000 0.299 9 T C -0.418 174.186 174.700 -0.160 0.000 1.073 9 T CA -1.284 60.769 62.100 -0.078 0.000 0.999 9 T CB 2.341 71.159 68.868 -0.084 0.000 1.098 9 T HN 0.413 nan 8.240 nan 0.000 0.477 10 K N 1.624 121.931 120.400 -0.155 0.000 2.183 10 K HA 0.638 4.958 4.320 0.000 0.000 0.274 10 K C -0.900 175.539 176.600 -0.268 0.000 1.009 10 K CA -0.875 55.281 56.287 -0.218 0.000 0.888 10 K CB 1.912 34.331 32.500 -0.134 0.000 1.078 10 K HN 0.389 nan 8.250 nan 0.000 0.459 11 V N 2.610 122.260 119.914 -0.440 0.000 2.435 11 V HA 0.175 4.295 4.120 0.000 0.000 0.290 11 V C -0.113 175.830 176.094 -0.252 0.000 1.030 11 V CA -0.697 61.352 62.300 -0.419 0.000 0.881 11 V CB 1.897 33.294 31.823 -0.710 0.000 0.983 11 V HN 0.767 nan 8.190 nan 0.000 0.445 12 T N 6.727 121.196 114.554 -0.141 0.000 2.749 12 T HA 0.509 4.859 4.350 0.000 0.000 0.295 12 T C 0.019 174.722 174.700 0.005 0.000 0.936 12 T CA -0.145 61.931 62.100 -0.039 0.000 1.060 12 T CB 0.350 69.215 68.868 -0.006 0.000 0.904 12 T HN 0.323 nan 8.240 nan 0.000 0.500 13 L N 3.527 124.797 121.223 0.078 0.000 2.436 13 L HA 0.590 4.930 4.340 0.000 0.000 0.265 13 L C 0.517 177.478 176.870 0.151 0.000 1.168 13 L CA -0.704 54.228 54.840 0.155 0.000 0.815 13 L CB 0.657 42.820 42.059 0.174 0.000 1.109 13 L HN 0.427 nan 8.230 nan 0.000 0.462 14 V N -0.563 119.464 119.914 0.189 0.000 2.960 14 V HA 0.841 4.961 4.120 0.000 0.000 0.315 14 V C 0.051 176.224 176.094 0.132 0.000 1.087 14 V CA -0.994 61.394 62.300 0.147 0.000 0.982 14 V CB 1.612 33.525 31.823 0.150 0.000 1.039 14 V HN 0.823 nan 8.190 nan 0.000 0.437 15 A N 3.601 126.484 122.820 0.106 0.000 2.440 15 A HA 0.686 5.006 4.320 0.000 0.000 0.251 15 A C -2.169 175.474 177.584 0.099 0.000 1.089 15 A CA -1.175 50.919 52.037 0.095 0.000 0.779 15 A CB -0.676 18.369 19.000 0.074 0.000 1.022 15 A HN 0.855 nan 8.150 nan 0.000 0.492 16 P HA 0.033 nan 4.420 nan 0.000 0.267 16 P C -1.775 175.579 177.300 0.089 0.000 1.201 16 P CA -0.615 62.540 63.100 0.092 0.000 0.775 16 P CB 0.116 31.863 31.700 0.078 0.000 0.854 17 P HA -0.021 nan 4.420 nan 0.000 0.245 17 P C -0.018 177.422 177.300 0.233 0.000 1.212 17 P CA 0.712 63.896 63.100 0.139 0.000 0.774 17 P CB 0.369 32.125 31.700 0.092 0.000 0.999 18 Q N 0.199 120.114 119.800 0.192 0.000 2.443 18 Q HA 0.283 4.623 4.340 0.000 0.000 0.232 18 Q C 0.009 176.071 176.000 0.103 0.000 1.026 18 Q CA -0.148 55.744 55.803 0.148 0.000 0.924 18 Q CB 1.062 29.875 28.738 0.126 0.000 1.256 18 Q HN -0.064 nan 8.270 nan 0.000 0.519 19 V N 1.357 121.312 119.914 0.068 0.000 2.680 19 V HA 0.170 4.290 4.120 0.000 0.000 0.309 19 V C 0.110 176.256 176.094 0.087 0.000 1.052 19 V CA -0.967 61.360 62.300 0.046 0.000 0.908 19 V CB 1.624 33.445 31.823 -0.003 0.000 1.001 19 V HN 0.867 nan 8.190 nan 0.000 0.431 20 H N 2.982 122.150 119.070 0.163 0.000 2.948 20 H HA 0.188 4.744 4.556 0.000 0.000 0.351 20 H C -2.607 172.872 175.328 0.252 0.000 1.079 20 H CA -1.667 54.486 56.048 0.175 0.000 1.407 20 H CB 0.258 30.123 29.762 0.173 0.000 1.373 20 H HN 0.316 nan 8.280 nan 0.000 0.605 21 P HA 0.002 nan 4.420 nan 0.000 0.264 21 P C -0.295 177.185 177.300 0.300 0.000 1.183 21 P CA 0.873 64.082 63.100 0.182 0.000 0.763 21 P CB 0.255 32.032 31.700 0.129 0.000 0.807 22 H N -0.246 118.876 119.070 0.085 0.000 3.042 22 H HA 0.407 4.964 4.556 0.000 0.000 0.346 22 H C -1.150 174.223 175.328 0.075 0.000 1.294 22 H CA -0.896 55.215 56.048 0.104 0.000 1.141 22 H CB 1.008 30.794 29.762 0.040 0.000 1.872 22 H HN 0.314 nan 8.280 nan 0.000 0.541 23 E N 0.819 121.149 120.200 0.217 0.000 2.313 23 E HA 0.114 4.464 4.350 0.000 0.000 0.272 23 E C 0.339 177.106 176.600 0.279 0.000 1.038 23 E CA -0.363 56.125 56.400 0.146 0.000 0.863 23 E CB 2.278 32.054 29.700 0.126 0.000 1.060 23 E HN 0.553 nan 8.360 nan 0.000 0.402 24 Q N 0.872 120.730 119.800 0.097 0.000 1.994 24 Q HA 0.135 4.475 4.340 0.000 0.000 0.197 24 Q C 0.217 176.319 176.000 0.170 0.000 0.981 24 Q CA 0.308 56.172 55.803 0.101 0.000 0.838 24 Q CB 0.028 28.650 28.738 -0.193 0.000 0.904 24 Q HN 0.558 nan 8.270 nan 0.000 0.460 25 A N 0.700 123.540 122.820 0.033 0.000 2.354 25 A HA 0.460 4.781 4.320 0.000 0.000 0.269 25 A C -0.244 177.287 177.584 -0.089 0.000 1.109 25 A CA 0.092 52.114 52.037 -0.025 0.000 0.800 25 A CB 1.000 19.982 19.000 -0.031 0.000 1.045 25 A HN 0.201 nan 8.150 nan 0.000 0.489 26 T N 0.268 114.715 114.554 -0.179 0.000 2.916 26 T HA 0.430 4.780 4.350 0.000 0.000 0.305 26 T C 0.322 174.935 174.700 -0.145 0.000 1.119 26 T CA -0.613 61.368 62.100 -0.197 0.000 1.008 26 T CB 1.170 69.817 68.868 -0.368 0.000 1.129 26 T HN 0.602 nan 8.240 nan 0.000 0.480 27 K N 1.348 121.687 120.400 -0.102 0.000 2.379 27 K HA 0.241 4.561 4.320 0.000 0.000 0.194 27 K C 0.636 177.193 176.600 -0.072 0.000 1.031 27 K CA -0.069 56.174 56.287 -0.075 0.000 1.037 27 K CB 0.319 32.787 32.500 -0.054 0.000 0.824 27 K HN 0.407 nan 8.250 nan 0.000 0.516 28 S N 1.004 116.651 115.700 -0.088 0.000 2.568 28 S HA 0.175 4.645 4.470 0.000 0.000 0.282 28 S C 0.614 175.175 174.600 -0.065 0.000 1.338 28 S CA -0.585 57.573 58.200 -0.070 0.000 1.045 28 S CB 1.147 64.305 63.200 -0.070 0.000 0.873 28 S HN 0.368 nan 8.310 nan 0.000 0.516 29 G N 1.678 110.456 108.800 -0.038 0.000 2.547 29 G HA2 0.499 4.459 3.960 0.000 0.000 0.291 29 G HA3 0.499 4.459 3.960 0.000 0.000 0.291 29 G C -2.851 172.043 174.900 -0.009 0.000 1.211 29 G CA -1.609 43.478 45.100 -0.022 0.000 0.950 29 G HN 0.415 nan 8.290 nan 0.000 0.504 30 P HA 0.139 nan 4.420 nan 0.000 0.264 30 P C -0.419 176.899 177.300 0.031 0.000 1.183 30 P CA 0.548 63.672 63.100 0.040 0.000 0.763 30 P CB 0.493 32.241 31.700 0.080 0.000 0.807 31 K N 1.088 121.504 120.400 0.027 0.000 2.443 31 K HA 0.493 4.813 4.320 0.000 0.000 0.251 31 K C -1.103 175.458 176.600 -0.066 0.000 0.972 31 K CA -1.149 55.114 56.287 -0.039 0.000 0.833 31 K CB 2.105 34.578 32.500 -0.044 0.000 1.317 31 K HN 0.023 nan 8.250 nan 0.000 0.441 32 V N 2.656 122.411 119.914 -0.265 0.000 2.389 32 V HA 0.124 4.244 4.120 0.000 0.000 0.264 32 V C -0.284 175.646 176.094 -0.274 0.000 1.049 32 V CA -0.646 61.437 62.300 -0.361 0.000 0.932 32 V CB 0.971 32.266 31.823 -0.880 0.000 1.011 32 V HN 0.398 nan 8.190 nan 0.000 0.475 33 V N 5.407 125.206 119.914 -0.191 0.000 2.350 33 V HA 0.335 4.455 4.120 0.000 0.000 0.276 33 V C 0.231 176.106 176.094 -0.364 0.000 1.028 33 V CA -0.650 61.490 62.300 -0.268 0.000 0.860 33 V CB 1.098 32.803 31.823 -0.197 0.000 0.990 33 V HN 0.876 nan 8.190 nan 0.000 0.453 34 E N 4.504 124.450 120.200 -0.423 0.000 2.174 34 E HA 0.595 4.945 4.350 0.000 0.000 0.282 34 E C -1.332 174.952 176.600 -0.527 0.000 0.992 34 E CA -0.203 56.012 56.400 -0.308 0.000 0.803 34 E CB 1.420 31.034 29.700 -0.144 0.000 1.090 34 E HN 0.544 nan 8.360 nan 0.000 0.396 35 F N 0.541 120.444 119.950 -0.078 0.000 2.577 35 F HA 0.405 4.932 4.527 0.000 0.000 0.318 35 F C 0.392 176.170 175.800 -0.036 0.000 1.065 35 F CA -0.868 57.091 58.000 -0.068 0.000 0.929 35 F CB 2.322 41.275 39.000 -0.079 0.000 1.237 35 F HN 0.196 nan 8.300 nan 0.000 0.468 36 T N 2.752 117.408 114.554 0.170 0.000 2.861 36 T HA 0.754 5.104 4.350 0.000 0.000 0.287 36 T C -0.954 173.815 174.700 0.114 0.000 1.003 36 T CA -0.561 61.609 62.100 0.117 0.000 0.977 36 T CB 0.816 69.727 68.868 0.071 0.000 0.996 36 T HN 0.594 nan 8.240 nan 0.000 0.448 37 M N 2.929 122.593 119.600 0.108 0.000 2.530 37 M HA 0.449 4.929 4.480 0.000 0.000 0.307 37 M C -0.818 175.565 176.300 0.138 0.000 1.161 37 M CA -0.760 54.616 55.300 0.126 0.000 0.903 37 M CB 2.901 35.576 32.600 0.124 0.000 1.711 37 M HN 0.614 nan 8.290 nan 0.000 0.451 38 T N 3.332 117.962 114.554 0.126 0.000 2.809 38 T HA 0.503 4.853 4.350 0.000 0.000 0.284 38 T C -0.093 174.628 174.700 0.035 0.000 0.992 38 T CA -0.634 61.511 62.100 0.076 0.000 0.957 38 T CB 0.980 69.877 68.868 0.048 0.000 0.942 38 T HN 0.371 nan 8.240 nan 0.000 0.439 39 I N 3.101 123.647 120.570 -0.040 0.000 2.618 39 I HA 0.184 4.354 4.170 0.000 0.000 0.284 39 I C 0.767 176.784 176.117 -0.166 0.000 1.146 39 I CA 0.298 61.465 61.300 -0.221 0.000 1.425 39 I CB 0.233 37.997 38.000 -0.394 0.000 1.383 39 I HN 0.754 nan 8.210 nan 0.000 0.562 40 E N 5.857 125.937 120.200 -0.200 0.000 2.279 40 E HA 0.290 4.640 4.350 0.000 0.000 0.252 40 E C -0.945 175.549 176.600 -0.176 0.000 0.894 40 E CA -0.517 55.800 56.400 -0.138 0.000 0.785 40 E CB 1.131 30.781 29.700 -0.083 0.000 1.237 40 E HN 0.541 nan 8.360 nan 0.000 0.418 41 E N 4.081 124.193 120.200 -0.147 0.000 2.289 41 E HA 0.236 4.586 4.350 0.000 0.000 0.278 41 E C -0.625 175.919 176.600 -0.094 0.000 1.032 41 E CA -0.065 56.251 56.400 -0.140 0.000 0.854 41 E CB 1.023 30.665 29.700 -0.097 0.000 1.046 41 E HN 0.363 nan 8.360 nan 0.000 0.409 42 K N 1.643 121.984 120.400 -0.097 0.000 2.578 42 K HA 0.315 4.635 4.320 0.000 0.000 0.269 42 K C -1.243 175.322 176.600 -0.059 0.000 0.941 42 K CA -1.045 55.202 56.287 -0.066 0.000 0.847 42 K CB 1.429 33.889 32.500 -0.068 0.000 1.397 42 K HN 0.171 nan 8.250 nan 0.000 0.422 43 K N 3.365 123.746 120.400 -0.031 0.000 2.312 43 K HA 0.264 4.584 4.320 0.000 0.000 0.287 43 K C -0.902 175.675 176.600 -0.038 0.000 1.062 43 K CA -0.181 56.095 56.287 -0.020 0.000 0.934 43 K CB 0.582 33.086 32.500 0.008 0.000 1.027 43 K HN 0.611 nan 8.250 nan 0.000 0.478 44 M N 3.652 123.217 119.600 -0.057 0.000 2.383 44 M HA 0.241 4.721 4.480 0.000 0.000 0.325 44 M C -0.702 175.551 176.300 -0.079 0.000 1.092 44 M CA -1.148 54.108 55.300 -0.073 0.000 0.961 44 M CB 2.243 34.782 32.600 -0.102 0.000 1.672 44 M HN 0.165 nan 8.290 nan 0.000 0.438 45 V N 4.312 124.184 119.914 -0.070 0.000 2.455 45 V HA 0.091 4.211 4.120 0.000 0.000 0.273 45 V C 0.801 176.834 176.094 -0.102 0.000 1.045 45 V CA 0.112 62.367 62.300 -0.076 0.000 0.976 45 V CB 0.368 32.161 31.823 -0.049 0.000 0.993 45 V HN 0.884 nan 8.190 nan 0.000 0.475 46 I N 0.785 121.265 120.570 -0.150 0.000 4.139 46 I HA 0.442 4.612 4.170 0.000 0.000 0.335 46 I C 0.307 176.329 176.117 -0.159 0.000 1.327 46 I CA -0.016 61.170 61.300 -0.189 0.000 1.112 46 I CB 0.426 38.245 38.000 -0.301 0.000 1.058 46 I HN 0.652 nan 8.210 nan 0.000 0.396 47 D N -1.134 119.199 120.400 -0.112 0.000 2.664 47 D HA 0.184 4.824 4.640 0.000 0.000 0.292 47 D C -0.196 176.097 176.300 -0.013 0.000 1.214 47 D CA -0.605 53.373 54.000 -0.036 0.000 0.932 47 D CB 0.390 41.214 40.800 0.040 0.000 1.420 47 D HN -0.101 nan 8.370 nan 0.000 0.471 48 D N -0.706 119.699 120.400 0.010 0.000 2.349 48 D HA 0.009 4.649 4.640 0.000 0.000 0.215 48 D C 0.904 177.216 176.300 0.021 0.000 1.016 48 D CA 0.364 54.370 54.000 0.010 0.000 0.870 48 D CB 0.501 41.307 40.800 0.010 0.000 0.917 48 D HN 0.352 nan 8.370 nan 0.000 0.524 49 K N 0.020 120.442 120.400 0.038 0.000 2.459 49 K HA 0.104 4.424 4.320 0.000 0.000 0.193 49 K C 1.157 177.780 176.600 0.038 0.000 1.030 49 K CA 0.403 56.719 56.287 0.049 0.000 1.026 49 K CB 0.629 33.182 32.500 0.088 0.000 0.809 49 K HN 0.093 nan 8.250 nan 0.000 0.504 50 G N 1.623 110.434 108.800 0.017 0.000 2.141 50 G HA2 -0.221 3.739 3.960 0.000 0.000 0.231 50 G HA3 -0.221 3.739 3.960 0.000 0.000 0.231 50 G C 0.101 174.999 174.900 -0.004 0.000 0.984 50 G CA 0.004 45.106 45.100 0.003 0.000 0.660 50 G HN 0.241 nan 8.290 nan 0.000 0.525 51 T N 2.070 116.617 114.554 -0.010 0.000 2.928 51 T HA 0.463 4.813 4.350 0.000 0.000 0.305 51 T C 0.937 175.568 174.700 -0.115 0.000 1.035 51 T CA 1.032 63.099 62.100 -0.056 0.000 1.145 51 T CB 1.063 69.840 68.868 -0.152 0.000 0.963 51 T HN 0.980 nan 8.240 nan 0.000 0.545 52 T N 1.141 115.645 114.554 -0.084 0.000 2.925 52 T HA 0.679 5.029 4.350 0.000 0.000 0.285 52 T C -0.625 174.032 174.700 -0.072 0.000 1.021 52 T CA -1.104 60.953 62.100 -0.072 0.000 1.042 52 T CB 1.358 70.215 68.868 -0.019 0.000 1.037 52 T HN 0.360 nan 8.240 nan 0.000 0.481 53 L N 1.587 122.767 121.223 -0.072 0.000 2.322 53 L HA 0.461 4.801 4.340 0.000 0.000 0.281 53 L C -0.265 176.611 176.870 0.010 0.000 1.014 53 L CA -0.494 54.327 54.840 -0.032 0.000 0.815 53 L CB 1.851 43.853 42.059 -0.095 0.000 1.247 53 L HN 0.606 nan 8.230 nan 0.000 0.421 54 Q N 4.476 124.323 119.800 0.079 0.000 2.431 54 Q HA 0.424 4.764 4.340 0.000 0.000 0.234 54 Q C -0.332 175.658 176.000 -0.018 0.000 1.203 54 Q CA 0.017 55.856 55.803 0.060 0.000 0.902 54 Q CB 0.865 29.681 28.738 0.130 0.000 1.455 54 Q HN 0.770 nan 8.270 nan 0.000 0.515 55 A N 3.423 126.193 122.820 -0.084 0.000 2.269 55 A HA 0.834 5.154 4.320 0.000 0.000 0.319 55 A C -0.167 177.282 177.584 -0.225 0.000 1.110 55 A CA -0.526 51.414 52.037 -0.161 0.000 0.847 55 A CB 0.924 19.821 19.000 -0.172 0.000 1.161 55 A HN 0.690 nan 8.150 nan 0.000 0.497 56 M N 1.496 120.917 119.600 -0.297 0.000 2.263 56 M HA 0.428 4.908 4.480 0.000 0.000 0.295 56 M C -0.578 175.498 176.300 -0.373 0.000 1.028 56 M CA -0.345 54.732 55.300 -0.372 0.000 0.921 56 M CB 2.385 34.689 32.600 -0.492 0.000 1.601 56 M HN 0.843 nan 8.290 nan 0.000 0.440 57 T N -0.897 113.435 114.554 -0.370 0.000 2.906 57 T HA 0.720 5.070 4.350 0.000 0.000 0.295 57 T C -0.878 173.616 174.700 -0.344 0.000 1.061 57 T CA -0.672 61.251 62.100 -0.295 0.000 1.000 57 T CB 1.264 70.032 68.868 -0.168 0.000 1.103 57 T HN 0.305 nan 8.240 nan 0.000 0.486 58 F N 2.469 122.386 119.950 -0.054 0.000 2.421 58 F HA 0.408 4.935 4.527 0.000 0.000 0.358 58 F C 1.233 177.036 175.800 0.004 0.000 1.115 58 F CA -0.276 57.723 58.000 -0.003 0.000 1.160 58 F CB 0.233 39.298 39.000 0.108 0.000 1.123 58 F HN 0.737 nan 8.300 nan 0.000 0.508 59 N N 2.010 120.800 118.700 0.149 0.000 2.828 59 N HA -0.200 4.541 4.740 0.000 0.000 0.248 59 N C 0.986 176.526 175.510 0.050 0.000 1.044 59 N CA 1.382 54.492 53.050 0.100 0.000 0.851 59 N CB -1.254 37.312 38.487 0.132 0.000 1.136 59 N HN 1.064 nan 8.380 nan 0.000 0.572 60 G N -2.294 106.511 108.800 0.008 0.000 2.175 60 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 60 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 60 G C -0.067 174.815 174.900 -0.030 0.000 0.982 60 G CA 0.874 45.961 45.100 -0.022 0.000 0.641 60 G HN 1.476 nan 8.290 nan 0.000 0.527 61 S N -0.726 114.967 115.700 -0.011 0.000 2.568 61 S HA 0.846 5.316 4.470 0.000 0.000 0.293 61 S C -0.498 174.067 174.600 -0.059 0.000 1.089 61 S CA -0.834 57.352 58.200 -0.023 0.000 0.945 61 S CB 2.209 65.426 63.200 0.028 0.000 1.077 61 S HN 0.373 nan 8.310 nan 0.000 0.485 62 M N 3.193 122.706 119.600 -0.145 0.000 2.114 62 M HA 0.447 4.927 4.480 0.000 0.000 0.332 62 M C -2.501 173.785 176.300 -0.024 0.000 1.014 62 M CA -2.040 53.085 55.300 -0.290 0.000 0.956 62 M CB 2.118 34.239 32.600 -0.799 0.000 1.551 62 M HN 0.537 nan 8.290 nan 0.000 0.427 63 P HA 0.211 nan 4.420 nan 0.000 0.277 63 P C 0.104 177.502 177.300 0.163 0.000 1.271 63 P CA -0.233 63.044 63.100 0.295 0.000 0.795 63 P CB 0.404 32.253 31.700 0.249 0.000 1.101 64 G N 0.502 109.429 108.800 0.212 0.000 2.690 64 G HA2 0.228 4.188 3.960 0.000 0.000 0.239 64 G HA3 0.228 4.188 3.960 0.000 0.000 0.239 64 G C -2.223 172.790 174.900 0.188 0.000 1.233 64 G CA -0.748 44.512 45.100 0.266 0.000 0.847 64 G HN 0.422 nan 8.290 nan 0.000 0.588 65 P HA 0.108 nan 4.420 nan 0.000 0.269 65 P C 0.021 177.423 177.300 0.170 0.000 1.215 65 P CA -0.003 63.193 63.100 0.160 0.000 0.780 65 P CB 0.499 32.291 31.700 0.155 0.000 0.898 66 T N 2.833 117.462 114.554 0.125 0.000 2.794 66 T HA 0.293 4.643 4.350 0.000 0.000 0.296 66 T C 0.197 174.954 174.700 0.095 0.000 0.949 66 T CA 0.018 62.173 62.100 0.092 0.000 1.101 66 T CB -0.183 68.694 68.868 0.016 0.000 0.905 66 T HN 0.125 nan 8.240 nan 0.000 0.516 67 L N 4.537 125.773 121.223 0.022 0.000 2.275 67 L HA 0.493 4.833 4.340 0.000 0.000 0.288 67 L C -0.249 176.611 176.870 -0.016 0.000 1.046 67 L CA -0.286 54.465 54.840 -0.148 0.000 0.805 67 L CB 1.498 43.152 42.059 -0.675 0.000 1.193 67 L HN 0.373 nan 8.230 nan 0.000 0.426 68 V N 4.598 124.643 119.914 0.219 0.000 2.409 68 V HA 0.748 4.868 4.120 0.000 0.000 0.291 68 V C -0.022 176.167 176.094 0.159 0.000 1.020 68 V CA -0.653 61.637 62.300 -0.017 0.000 0.848 68 V CB 1.772 33.290 31.823 -0.509 0.000 0.990 68 V HN 0.575 nan 8.190 nan 0.000 0.430 69 V N 1.943 121.866 119.914 0.015 0.000 3.119 69 V HA 0.736 4.856 4.120 0.000 0.000 0.311 69 V C -0.934 175.045 176.094 -0.190 0.000 1.259 69 V CA -0.932 61.377 62.300 0.015 0.000 1.067 69 V CB 2.205 34.067 31.823 0.065 0.000 1.123 69 V HN 0.813 nan 8.190 nan 0.000 0.463 70 H N -0.427 118.670 119.070 0.045 0.000 2.621 70 H HA 0.531 5.088 4.556 0.000 0.000 0.360 70 H C -0.316 175.015 175.328 0.006 0.000 1.163 70 H CA -0.306 55.761 56.048 0.032 0.000 1.194 70 H CB 1.580 31.357 29.762 0.025 0.000 1.649 70 H HN 0.917 nan 8.280 nan 0.000 0.532 71 E N 1.114 121.397 120.200 0.139 0.000 2.465 71 E HA 0.083 4.433 4.350 0.000 0.000 0.260 71 E C 0.580 177.190 176.600 0.018 0.000 0.980 71 E CA 1.083 57.520 56.400 0.062 0.000 0.927 71 E CB 0.056 29.802 29.700 0.077 0.000 0.934 71 E HN 0.958 nan 8.360 nan 0.000 0.459 72 G N 4.062 112.824 108.800 -0.063 0.000 2.213 72 G HA2 -0.213 3.747 3.960 0.000 0.000 0.236 72 G HA3 -0.213 3.747 3.960 0.000 0.000 0.236 72 G C -0.022 174.781 174.900 -0.162 0.000 0.991 72 G CA 0.121 45.154 45.100 -0.111 0.000 0.629 72 G HN 0.636 nan 8.290 nan 0.000 0.517 73 D N -0.124 120.210 120.400 -0.109 0.000 2.360 73 D HA 0.518 5.158 4.640 0.000 0.000 0.242 73 D C 0.050 176.179 176.300 -0.286 0.000 1.184 73 D CA 0.349 54.302 54.000 -0.079 0.000 0.930 73 D CB 0.302 41.096 40.800 -0.010 0.000 1.161 73 D HN 0.220 nan 8.370 nan 0.000 0.447 74 Y N -0.542 119.640 120.300 -0.196 0.000 2.377 74 Y HA 0.364 4.914 4.550 0.000 0.000 0.339 74 Y C 0.203 175.873 175.900 -0.383 0.000 1.011 74 Y CA -0.920 56.998 58.100 -0.302 0.000 1.093 74 Y CB 1.381 39.688 38.460 -0.254 0.000 1.201 74 Y HN -0.069 nan 8.280 nan 0.000 0.455 75 V N 3.735 123.305 119.914 -0.573 0.000 2.407 75 V HA 0.305 4.425 4.120 0.000 0.000 0.278 75 V C -0.415 175.392 176.094 -0.479 0.000 1.037 75 V CA -0.717 61.233 62.300 -0.583 0.000 0.900 75 V CB 1.310 32.460 31.823 -1.122 0.000 0.983 75 V HN 0.753 nan 8.190 nan 0.000 0.459 76 Q N 4.334 124.034 119.800 -0.167 0.000 2.401 76 Q HA 0.552 4.892 4.340 0.000 0.000 0.260 76 Q C -1.473 174.543 176.000 0.027 0.000 1.034 76 Q CA -0.620 55.135 55.803 -0.080 0.000 0.737 76 Q CB 1.619 30.326 28.738 -0.050 0.000 1.227 76 Q HN 0.721 nan 8.270 nan 0.000 0.488 77 L N 3.045 124.291 121.223 0.038 0.000 2.295 77 L HA 0.568 4.908 4.340 0.000 0.000 0.285 77 L C -0.838 176.093 176.870 0.101 0.000 1.035 77 L CA 0.194 55.099 54.840 0.109 0.000 0.806 77 L CB 2.074 44.210 42.059 0.128 0.000 1.214 77 L HN 0.493 nan 8.230 nan 0.000 0.426 78 T N 6.253 120.866 114.554 0.098 0.000 2.743 78 T HA 0.419 4.769 4.350 0.000 0.000 0.292 78 T C -0.619 174.141 174.700 0.100 0.000 0.972 78 T CA -0.130 62.021 62.100 0.085 0.000 0.967 78 T CB 0.571 69.476 68.868 0.062 0.000 0.926 78 T HN 0.449 nan 8.240 nan 0.000 0.459 79 L N 6.247 127.537 121.223 0.111 0.000 2.264 79 L HA 0.594 4.934 4.340 0.000 0.000 0.289 79 L C -0.797 176.136 176.870 0.106 0.000 1.044 79 L CA -0.325 54.593 54.840 0.130 0.000 0.807 79 L CB 0.825 42.981 42.059 0.162 0.000 1.192 79 L HN 0.380 nan 8.230 nan 0.000 0.425 80 V N 4.923 124.895 119.914 0.097 0.000 2.417 80 V HA 0.466 4.586 4.120 0.000 0.000 0.291 80 V C -0.307 175.826 176.094 0.064 0.000 1.024 80 V CA -0.663 61.680 62.300 0.071 0.000 0.861 80 V CB 1.506 33.364 31.823 0.058 0.000 0.985 80 V HN 0.786 nan 8.190 nan 0.000 0.436 81 N N 6.348 125.087 118.700 0.065 0.000 2.696 81 N HA 0.448 5.188 4.740 0.000 0.000 0.246 81 N C -2.880 172.662 175.510 0.053 0.000 1.057 81 N CA -1.969 51.123 53.050 0.071 0.000 0.867 81 N CB 1.779 40.339 38.487 0.122 0.000 1.141 81 N HN 0.278 nan 8.380 nan 0.000 0.517 82 P HA 0.118 nan 4.420 nan 0.000 0.272 82 P C 0.266 177.582 177.300 0.026 0.000 1.240 82 P CA -0.181 62.934 63.100 0.026 0.000 0.791 82 P CB 0.685 32.394 31.700 0.016 0.000 0.978 83 A N 1.249 124.081 122.820 0.020 0.000 2.125 83 A HA -0.139 4.181 4.320 0.000 0.000 0.219 83 A C 1.749 179.341 177.584 0.014 0.000 1.156 83 A CA 2.083 54.130 52.037 0.017 0.000 0.671 83 A CB -1.780 17.229 19.000 0.014 0.000 0.794 83 A HN 0.656 nan 8.150 nan 0.000 0.459 84 T N -1.848 112.714 114.554 0.012 0.000 3.035 84 T HA -0.016 4.334 4.350 0.000 0.000 0.268 84 T C 0.761 175.466 174.700 0.009 0.000 1.109 84 T CA 0.369 62.474 62.100 0.008 0.000 1.119 84 T CB -0.405 68.465 68.868 0.004 0.000 0.900 84 T HN 0.324 nan 8.240 nan 0.000 0.503 85 N N 1.192 119.901 118.700 0.016 0.000 2.445 85 N HA 0.567 5.307 4.740 0.000 0.000 0.264 85 N C 0.851 176.374 175.510 0.022 0.000 1.227 85 N CA 0.195 53.260 53.050 0.025 0.000 0.963 85 N CB 1.226 39.750 38.487 0.062 0.000 1.188 85 N HN 0.317 nan 8.380 nan 0.000 0.491 86 A N 0.303 123.133 122.820 0.017 0.000 2.288 86 A HA 0.251 4.571 4.320 0.000 0.000 0.216 86 A C 0.165 177.736 177.584 -0.022 0.000 1.199 86 A CA 0.471 52.510 52.037 0.003 0.000 0.891 86 A CB 0.205 19.211 19.000 0.011 0.000 0.923 86 A HN 0.475 nan 8.150 nan 0.000 0.500 87 M N 0.360 119.926 119.600 -0.057 0.000 2.662 87 M HA 0.447 4.927 4.480 0.000 0.000 0.310 87 M C -3.051 173.049 176.300 -0.332 0.000 1.204 87 M CA -2.773 52.418 55.300 -0.180 0.000 0.891 87 M CB 1.314 33.757 32.600 -0.261 0.000 1.732 87 M HN -0.141 nan 8.290 nan 0.000 0.467 88 P HA 0.385 nan 4.420 nan 0.000 0.279 88 P C -1.101 175.880 177.300 -0.532 0.000 1.252 88 P CA 0.107 63.038 63.100 -0.280 0.000 0.811 88 P CB 1.060 32.673 31.700 -0.145 0.000 1.035 89 H N 0.346 119.431 119.070 0.025 0.000 2.977 89 H HA 0.436 4.992 4.556 0.000 0.000 0.350 89 H C 0.022 175.369 175.328 0.032 0.000 1.238 89 H CA -0.267 55.799 56.048 0.030 0.000 1.124 89 H CB 2.161 31.927 29.762 0.007 0.000 1.866 89 H HN 0.565 nan 8.280 nan 0.000 0.550 90 N N -0.887 117.931 118.700 0.197 0.000 3.522 90 N HA 0.459 5.199 4.740 0.000 0.000 0.328 90 N C -1.749 173.881 175.510 0.200 0.000 1.623 90 N CA -0.742 52.403 53.050 0.157 0.000 0.812 90 N CB 1.790 40.331 38.487 0.089 0.000 2.008 90 N HN 0.326 nan 8.380 nan 0.000 0.601 91 V N -0.289 119.706 119.914 0.135 0.000 2.711 91 V HA 0.449 4.569 4.120 0.000 0.000 0.304 91 V C -1.867 174.194 176.094 -0.055 0.000 1.097 91 V CA -0.598 61.732 62.300 0.050 0.000 0.906 91 V CB 1.618 33.423 31.823 -0.029 0.000 1.015 91 V HN 0.876 nan 8.190 nan 0.000 0.427 92 D N 5.819 126.092 120.400 -0.212 0.000 2.392 92 D HA 0.365 5.005 4.640 0.000 0.000 0.228 92 D C -1.067 175.022 176.300 -0.351 0.000 1.074 92 D CA -0.111 53.742 54.000 -0.245 0.000 0.838 92 D CB 0.928 41.499 40.800 -0.381 0.000 1.067 92 D HN 0.299 nan 8.370 nan 0.000 0.511 93 F N 2.946 122.775 119.950 -0.201 0.000 2.391 93 F HA 0.247 4.774 4.527 0.000 0.000 0.359 93 F C 1.880 177.590 175.800 -0.150 0.000 1.122 93 F CA -0.492 57.373 58.000 -0.224 0.000 1.120 93 F CB 1.139 39.829 39.000 -0.516 0.000 1.142 93 F HN 0.518 nan 8.300 nan 0.000 0.483 94 H N 2.088 121.158 119.070 0.000 0.000 2.489 94 H HA -0.085 4.471 4.556 0.000 0.000 0.293 94 H C 2.026 177.281 175.328 -0.122 0.000 1.066 94 H CA 0.552 56.622 56.048 0.037 0.000 1.305 94 H CB 0.356 30.241 29.762 0.205 0.000 1.386 94 H HN 0.896 nan 8.280 nan 0.000 0.551 95 G N 0.102 108.740 108.800 -0.271 0.000 2.848 95 G HA2 0.195 4.155 3.960 0.000 0.000 0.208 95 G HA3 0.195 4.155 3.960 0.000 0.000 0.208 95 G C 0.396 174.919 174.900 -0.629 0.000 1.152 95 G CA 0.402 44.899 45.100 -1.004 0.000 0.789 95 G HN 0.338 nan 8.290 nan 0.000 0.531 96 A N -0.586 121.862 122.820 -0.621 0.000 2.311 96 A HA 0.765 5.085 4.320 0.000 0.000 0.334 96 A C -0.341 177.048 177.584 -0.325 0.000 1.139 96 A CA -0.387 51.217 52.037 -0.722 0.000 0.830 96 A CB 1.301 19.452 19.000 -1.416 0.000 1.234 96 A HN 0.031 nan 8.150 nan 0.000 0.483 97 T N 0.829 115.261 114.554 -0.202 0.000 2.791 97 T HA 0.684 5.034 4.350 0.000 0.000 0.288 97 T C 0.112 174.773 174.700 -0.064 0.000 0.999 97 T CA 0.532 62.572 62.100 -0.101 0.000 0.952 97 T CB 0.805 69.640 68.868 -0.055 0.000 0.938 97 T HN 2.187 nan 8.240 nan 0.000 0.444 98 G N 1.930 110.697 108.800 -0.054 0.000 2.497 98 G HA2 0.418 4.378 3.960 0.000 0.000 0.686 98 G HA3 0.418 4.378 3.960 0.000 0.000 0.686 98 G C 0.173 175.059 174.900 -0.024 0.000 1.288 98 G CA -0.279 44.806 45.100 -0.026 0.000 0.899 98 G HN 1.693 nan 8.290 nan 0.000 0.608 99 A N -0.774 122.042 122.820 -0.006 0.000 2.665 99 A HA 0.085 4.405 4.320 0.000 0.000 0.301 99 A C 1.446 179.030 177.584 -0.001 0.000 1.509 99 A CA 1.745 53.783 52.037 0.003 0.000 0.789 99 A CB -1.905 17.104 19.000 0.014 0.000 1.024 99 A HN 2.540 nan 8.150 nan 0.000 0.460 100 L N -4.127 117.092 121.223 -0.007 0.000 3.634 100 L HA -0.265 4.075 4.340 0.000 0.000 0.423 100 L C 1.571 178.431 176.870 -0.017 0.000 1.253 100 L CA 0.704 55.541 54.840 -0.005 0.000 0.885 100 L CB -2.064 40.001 42.059 0.010 0.000 1.789 100 L HN 2.320 nan 8.230 nan 0.000 0.904 101 G N -1.663 107.112 108.800 -0.043 0.000 2.162 101 G HA2 0.012 3.972 3.960 0.000 0.000 0.260 101 G HA3 0.012 3.972 3.960 0.000 0.000 0.260 101 G C 1.132 176.002 174.900 -0.051 0.000 0.976 101 G CA 0.696 45.752 45.100 -0.073 0.000 0.655 101 G HN 1.892 nan 8.290 nan 0.000 0.533 102 G N -1.418 107.376 108.800 -0.011 0.000 2.201 102 G HA2 0.183 4.144 3.960 0.000 0.000 0.212 102 G HA3 0.183 4.144 3.960 0.000 0.000 0.212 102 G C 1.573 176.509 174.900 0.060 0.000 0.994 102 G CA 1.175 46.302 45.100 0.046 0.000 0.644 102 G HN 1.955 nan 8.290 nan 0.000 0.508 103 A N 0.505 123.345 122.820 0.033 0.000 1.940 103 A HA 0.071 4.391 4.320 0.000 0.000 0.219 103 A C 2.109 179.715 177.584 0.037 0.000 1.176 103 A CA 2.257 54.315 52.037 0.035 0.000 0.631 103 A CB -0.412 18.600 19.000 0.019 0.000 0.814 103 A HN 0.404 nan 8.150 nan 0.000 0.446 104 K N -0.712 119.706 120.400 0.030 0.000 2.209 104 K HA -0.018 4.302 4.320 0.000 0.000 0.204 104 K C 1.144 177.765 176.600 0.034 0.000 1.048 104 K CA 1.074 57.377 56.287 0.027 0.000 0.940 104 K CB -0.219 32.294 32.500 0.021 0.000 0.729 104 K HN 0.543 nan 8.250 nan 0.000 0.451 105 L N -0.016 121.235 121.223 0.045 0.000 2.640 105 L HA 0.057 4.397 4.340 0.000 0.000 0.230 105 L C 1.060 177.967 176.870 0.063 0.000 1.123 105 L CA 0.271 55.142 54.840 0.052 0.000 0.900 105 L CB 0.456 42.550 42.059 0.058 0.000 1.146 105 L HN 0.079 nan 8.230 nan 0.000 0.484 106 T N -5.385 109.210 114.554 0.069 0.000 3.288 106 T HA 0.202 4.552 4.350 0.000 0.000 0.293 106 T C 0.468 175.214 174.700 0.077 0.000 1.008 106 T CA -0.512 61.639 62.100 0.085 0.000 0.929 106 T CB -0.252 68.686 68.868 0.117 0.000 1.152 106 T HN -0.051 nan 8.240 nan 0.000 0.517 107 N N 3.269 122.002 118.700 0.054 0.000 2.416 107 N HA 0.253 4.993 4.740 0.000 0.000 0.271 107 N C -0.198 175.336 175.510 0.041 0.000 1.245 107 N CA 0.190 53.264 53.050 0.040 0.000 0.940 107 N CB 1.318 39.817 38.487 0.019 0.000 1.175 107 N HN 0.534 nan 8.380 nan 0.000 0.483 108 V N 0.633 120.580 119.914 0.054 0.000 2.444 108 V HA 0.464 4.584 4.120 0.000 0.000 0.294 108 V C 0.160 176.278 176.094 0.040 0.000 1.022 108 V CA -1.273 61.060 62.300 0.055 0.000 0.850 108 V CB 1.591 33.462 31.823 0.080 0.000 0.992 108 V HN 0.319 nan 8.190 nan 0.000 0.426 109 N N 4.242 122.954 118.700 0.021 0.000 2.467 109 N HA 0.415 5.155 4.740 0.000 0.000 0.262 109 N C -2.723 172.801 175.510 0.024 0.000 1.234 109 N CA -1.438 51.615 53.050 0.005 0.000 0.952 109 N CB 0.807 39.294 38.487 -0.001 0.000 1.158 109 N HN 0.433 nan 8.380 nan 0.000 0.463 110 P HA 0.033 nan 4.420 nan 0.000 0.262 110 P C 0.748 178.063 177.300 0.025 0.000 1.182 110 P CA 0.856 63.975 63.100 0.031 0.000 0.761 110 P CB 0.214 31.926 31.700 0.020 0.000 0.795 111 G N 1.551 110.369 108.800 0.029 0.000 2.176 111 G HA2 -0.189 3.771 3.960 0.000 0.000 0.232 111 G HA3 -0.189 3.771 3.960 0.000 0.000 0.232 111 G C -0.066 174.849 174.900 0.026 0.000 0.986 111 G CA -0.321 44.794 45.100 0.024 0.000 0.643 111 G HN 0.542 nan 8.290 nan 0.000 0.522 112 E N -0.084 120.137 120.200 0.034 0.000 2.263 112 E HA 0.632 4.982 4.350 0.000 0.000 0.264 112 E C 0.051 176.679 176.600 0.046 0.000 0.923 112 E CA -0.718 55.704 56.400 0.036 0.000 0.802 112 E CB 1.401 31.122 29.700 0.034 0.000 1.228 112 E HN 0.562 nan 8.360 nan 0.000 0.417 113 Q N -0.179 119.648 119.800 0.045 0.000 2.501 113 Q HA 0.851 5.191 4.340 0.000 0.000 0.288 113 Q C -1.706 174.326 176.000 0.053 0.000 1.051 113 Q CA -1.166 54.669 55.803 0.054 0.000 0.788 113 Q CB 2.233 31.000 28.738 0.048 0.000 1.469 113 Q HN 0.467 nan 8.270 nan 0.000 0.416 114 A N 0.656 123.514 122.820 0.064 0.000 2.587 114 A HA 0.800 5.120 4.320 0.000 0.000 0.293 114 A C -1.204 176.422 177.584 0.071 0.000 1.087 114 A CA -0.658 51.417 52.037 0.063 0.000 0.692 114 A CB 2.329 21.371 19.000 0.070 0.000 1.291 114 A HN 0.629 nan 8.150 nan 0.000 0.407 115 T N 1.466 116.058 114.554 0.063 0.000 2.812 115 T HA 0.554 4.905 4.350 0.000 0.000 0.282 115 T C -1.038 173.705 174.700 0.072 0.000 0.990 115 T CA -0.209 61.930 62.100 0.065 0.000 0.960 115 T CB 1.032 69.927 68.868 0.046 0.000 0.948 115 T HN 0.744 nan 8.240 nan 0.000 0.438 116 L N 3.137 124.414 121.223 0.090 0.000 2.346 116 L HA 0.705 5.045 4.340 0.000 0.000 0.276 116 L C -0.254 176.663 176.870 0.079 0.000 1.006 116 L CA -0.618 54.287 54.840 0.108 0.000 0.817 116 L CB 1.391 43.552 42.059 0.169 0.000 1.272 116 L HN 0.546 nan 8.230 nan 0.000 0.421 117 R N 4.285 124.833 120.500 0.079 0.000 2.589 117 R HA 0.725 5.065 4.340 0.000 0.000 0.293 117 R C -1.726 174.661 176.300 0.144 0.000 0.963 117 R CA -0.555 55.565 56.100 0.033 0.000 0.905 117 R CB 1.284 31.594 30.300 0.018 0.000 1.144 117 R HN 0.683 nan 8.270 nan 0.000 0.459 118 F N 0.152 120.085 119.950 -0.028 0.000 2.668 118 F HA 0.447 4.974 4.527 0.000 0.000 0.309 118 F C -1.422 174.333 175.800 -0.076 0.000 1.117 118 F CA -1.286 56.689 58.000 -0.042 0.000 0.951 118 F CB 1.202 40.120 39.000 -0.136 0.000 1.323 118 F HN 0.298 nan 8.300 nan 0.000 0.451 119 K N 2.123 122.535 120.400 0.020 0.000 2.312 119 K HA 0.679 4.999 4.320 0.000 0.000 0.287 119 K C -0.383 176.122 176.600 -0.158 0.000 1.062 119 K CA -0.400 55.636 56.287 -0.418 0.000 0.934 119 K CB 1.103 33.315 32.500 -0.481 0.000 1.027 119 K HN 0.920 nan 8.250 nan 0.000 0.478 120 A N 4.841 127.489 122.820 -0.288 0.000 3.004 120 A HA 0.079 4.399 4.320 0.000 0.000 0.286 120 A C 0.036 177.541 177.584 -0.133 0.000 1.632 120 A CA -0.487 51.473 52.037 -0.129 0.000 1.339 120 A CB -0.336 18.578 19.000 -0.144 0.000 1.136 120 A HN 0.899 nan 8.150 nan 0.000 0.577 121 D N 0.462 120.795 120.400 -0.112 0.000 2.339 121 D HA 0.025 4.665 4.640 0.000 0.000 0.217 121 D C 0.439 176.731 176.300 -0.012 0.000 1.050 121 D CA 0.332 54.285 54.000 -0.079 0.000 0.856 121 D CB 0.136 40.888 40.800 -0.080 0.000 0.922 121 D HN 0.477 nan 8.370 nan 0.000 0.518 122 R N 0.360 120.865 120.500 0.008 0.000 2.513 122 R HA 0.458 4.798 4.340 0.000 0.000 0.301 122 R C -0.448 175.999 176.300 0.245 0.000 0.968 122 R CA -0.631 55.542 56.100 0.122 0.000 0.872 122 R CB 1.968 32.372 30.300 0.172 0.000 1.177 122 R HN 0.074 nan 8.270 nan 0.000 0.444 123 S N 1.144 116.979 115.700 0.225 0.000 2.584 123 S HA 0.829 5.300 4.470 0.000 0.000 0.273 123 S C 0.428 175.099 174.600 0.117 0.000 1.311 123 S CA 0.122 58.471 58.200 0.249 0.000 1.034 123 S CB 1.636 64.971 63.200 0.225 0.000 0.939 123 S HN 0.903 nan 8.310 nan 0.000 0.513 124 G N 1.109 109.877 108.800 -0.053 0.000 2.369 124 G HA2 0.347 4.307 3.960 0.000 0.000 0.307 124 G HA3 0.347 4.307 3.960 0.000 0.000 0.307 124 G C -0.648 173.843 174.900 -0.682 0.000 1.327 124 G CA -0.397 44.116 45.100 -0.978 0.000 0.963 124 G HN 1.431 nan 8.290 nan 0.000 0.590 125 T N -1.332 112.692 114.554 -0.884 0.000 2.806 125 T HA 0.733 5.083 4.350 0.000 0.000 0.290 125 T C -0.737 173.652 174.700 -0.518 0.000 0.966 125 T CA -0.350 61.507 62.100 -0.405 0.000 1.060 125 T CB 0.969 69.678 68.868 -0.266 0.000 0.927 125 T HN 0.626 nan 8.240 nan 0.000 0.485 126 F N 1.216 121.138 119.950 -0.048 0.000 2.556 126 F HA 0.515 5.042 4.527 0.000 0.000 0.314 126 F C 0.016 175.794 175.800 -0.037 0.000 1.106 126 F CA -1.393 56.613 58.000 0.009 0.000 0.911 126 F CB 1.897 40.948 39.000 0.086 0.000 1.190 126 F HN 0.363 nan 8.300 nan 0.000 0.448 127 V N 3.193 123.129 119.914 0.036 0.000 2.715 127 V HA 0.072 4.192 4.120 0.000 0.000 0.299 127 V C -0.605 175.299 176.094 -0.317 0.000 1.054 127 V CA -0.206 61.944 62.300 -0.251 0.000 1.077 127 V CB 0.311 31.911 31.823 -0.371 0.000 0.972 127 V HN 0.643 nan 8.190 nan 0.000 0.484 128 Y N 3.131 123.222 120.300 -0.347 0.000 2.485 128 Y HA 0.881 5.431 4.550 0.000 0.000 0.345 128 Y C -0.467 175.225 175.900 -0.346 0.000 0.998 128 Y CA -1.392 56.356 58.100 -0.586 0.000 1.059 128 Y CB 1.442 39.251 38.460 -1.085 0.000 1.234 128 Y HN 0.861 nan 8.280 nan 0.000 0.461 129 H N -0.085 118.925 119.070 -0.099 0.000 3.042 129 H HA 0.468 5.024 4.556 0.000 0.000 0.346 129 H C -1.542 173.923 175.328 0.228 0.000 1.294 129 H CA -1.585 54.530 56.048 0.113 0.000 1.141 129 H CB 0.689 30.458 29.762 0.011 0.000 1.872 129 H HN 1.123 nan 8.280 nan 0.000 0.541 130 C N 1.844 121.439 119.300 0.491 0.000 2.644 130 C HA 0.752 5.213 4.460 0.000 0.000 0.417 130 C C 0.738 175.932 174.990 0.341 0.000 1.304 130 C CA 0.659 59.883 59.018 0.344 0.000 2.035 130 C CB -1.204 26.702 27.740 0.276 0.000 2.673 130 C HN 0.944 nan 8.230 nan 0.000 0.602 131 A N 7.193 130.122 122.820 0.182 0.000 3.300 131 A HA 0.537 4.857 4.320 0.000 0.000 0.300 131 A C -2.876 174.722 177.584 0.024 0.000 1.099 131 A CA -0.728 51.397 52.037 0.147 0.000 0.846 131 A CB 0.291 19.397 19.000 0.175 0.000 1.255 131 A HN 0.748 nan 8.150 nan 0.000 0.519 132 P HA 0.242 nan 4.420 nan 0.000 0.286 132 P C -0.189 177.059 177.300 -0.086 0.000 1.269 132 P CA -0.160 62.855 63.100 -0.142 0.000 0.787 132 P CB 0.815 32.304 31.700 -0.352 0.000 0.920 133 E N 2.175 122.350 120.200 -0.041 0.000 2.558 133 E HA 0.167 4.517 4.350 0.000 0.000 0.255 133 E C 1.046 177.638 176.600 -0.012 0.000 0.968 133 E CA 1.025 57.417 56.400 -0.012 0.000 0.939 133 E CB -0.568 29.130 29.700 -0.004 0.000 0.921 133 E HN 0.814 nan 8.360 nan 0.000 0.477 134 G N 4.038 112.847 108.800 0.015 0.000 2.175 134 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 134 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 134 G C 0.455 175.400 174.900 0.075 0.000 0.982 134 G CA 0.449 45.570 45.100 0.036 0.000 0.641 134 G HN 0.642 nan 8.290 nan 0.000 0.527 135 M N -1.655 117.985 119.600 0.067 0.000 4.510 135 M HA 0.434 4.914 4.480 0.000 0.000 0.567 135 M C 0.973 177.363 176.300 0.149 0.000 2.034 135 M CA -0.280 55.122 55.300 0.170 0.000 0.564 135 M CB -0.177 32.553 32.600 0.216 0.000 1.478 135 M HN -0.065 nan 8.290 nan 0.000 0.607 136 V N 1.451 121.424 119.914 0.098 0.000 2.233 136 V HA -0.124 3.997 4.120 0.000 0.000 0.247 136 V C -0.379 175.808 176.094 0.155 0.000 1.050 136 V CA 2.391 64.757 62.300 0.110 0.000 1.010 136 V CB -1.792 30.095 31.823 0.106 0.000 0.637 136 V HN 0.364 nan 8.190 nan 0.000 0.444 137 P HA -0.192 nan 4.420 nan 0.000 0.215 137 P C 1.390 178.835 177.300 0.242 0.000 1.153 137 P CA 1.647 64.826 63.100 0.131 0.000 0.853 137 P CB -0.204 31.542 31.700 0.077 0.000 0.788 138 W N 0.555 121.938 121.300 0.139 0.000 2.338 138 W HA -0.172 4.488 4.660 0.000 0.000 0.304 138 W C 2.340 178.978 176.519 0.198 0.000 1.212 138 W CA 1.604 59.059 57.345 0.183 0.000 1.264 138 W CB -1.387 28.248 29.460 0.293 0.000 1.142 138 W HN 0.130 nan 8.180 nan 0.000 0.512 139 H N -1.311 117.751 119.070 -0.014 0.000 2.357 139 H HA -0.133 4.423 4.556 0.000 0.000 0.301 139 H C 2.188 177.478 175.328 -0.062 0.000 1.082 139 H CA 1.937 57.881 56.048 -0.173 0.000 1.342 139 H CB -0.305 29.421 29.762 -0.061 0.000 1.389 139 H HN 0.005 nan 8.280 nan 0.000 0.511 140 V N 1.186 121.190 119.914 0.149 0.000 2.307 140 V HA -0.201 3.919 4.120 0.000 0.000 0.245 140 V C 2.815 178.999 176.094 0.149 0.000 1.045 140 V CA 1.617 63.983 62.300 0.110 0.000 1.024 140 V CB -0.449 31.365 31.823 -0.016 0.000 0.651 140 V HN 0.392 nan 8.190 nan 0.000 0.449 141 V N -2.284 117.731 119.914 0.168 0.000 2.970 141 V HA -0.067 4.053 4.120 0.000 0.000 0.260 141 V C 1.948 178.164 176.094 0.203 0.000 1.100 141 V CA 1.947 64.400 62.300 0.255 0.000 1.122 141 V CB -0.471 31.554 31.823 0.337 0.000 0.721 141 V HN 0.465 nan 8.190 nan 0.000 0.483 142 S N 0.576 116.308 115.700 0.054 0.000 2.603 142 S HA 0.432 4.902 4.470 0.000 0.000 0.220 142 S C 1.532 176.040 174.600 -0.154 0.000 0.967 142 S CA 0.892 59.042 58.200 -0.083 0.000 0.920 142 S CB 0.382 63.393 63.200 -0.315 0.000 0.773 142 S HN 1.278 nan 8.310 nan 0.000 0.529 143 G N 0.701 109.452 108.800 -0.082 0.000 2.273 143 G HA2 -0.133 3.827 3.960 0.000 0.000 0.162 143 G HA3 -0.133 3.827 3.960 0.000 0.000 0.162 143 G C 0.021 174.909 174.900 -0.021 0.000 1.006 143 G CA -0.714 44.247 45.100 -0.231 0.000 0.704 143 G HN 0.387 nan 8.290 nan 0.000 0.487 144 L N 3.251 124.488 121.223 0.024 0.000 2.423 144 L HA 0.547 4.887 4.340 0.000 0.000 0.249 144 L C 0.749 177.861 176.870 0.403 0.000 1.276 144 L CA 0.484 55.351 54.840 0.045 0.000 1.199 144 L CB 0.110 42.056 42.059 -0.189 0.000 1.407 144 L HN 0.451 nan 8.230 nan 0.000 0.410 145 S N -0.302 115.654 115.700 0.428 0.000 2.596 145 S HA 0.969 5.439 4.470 0.000 0.000 0.270 145 S C -0.480 174.018 174.600 -0.171 0.000 1.155 145 S CA -0.213 58.065 58.200 0.129 0.000 0.827 145 S CB 2.511 65.721 63.200 0.017 0.000 1.130 145 S HN 0.363 nan 8.310 nan 0.000 0.467 146 G N -0.091 108.185 108.800 -0.873 0.000 2.561 146 G HA2 0.620 4.580 3.960 0.000 0.000 0.310 146 G HA3 0.620 4.580 3.960 0.000 0.000 0.310 146 G C -1.625 172.718 174.900 -0.928 0.000 1.292 146 G CA -0.485 44.067 45.100 -0.912 0.000 0.811 146 G HN 0.933 nan 8.290 nan 0.000 0.482 147 T N 0.400 114.712 114.554 -0.404 0.000 2.841 147 T HA 0.550 4.900 4.350 0.000 0.000 0.283 147 T C -1.009 173.798 174.700 0.178 0.000 1.000 147 T CA -0.295 61.748 62.100 -0.095 0.000 0.977 147 T CB 1.761 70.591 68.868 -0.063 0.000 0.979 147 T HN 0.666 nan 8.240 nan 0.000 0.446 148 L N 3.813 125.198 121.223 0.271 0.000 2.272 148 L HA 0.693 5.033 4.340 0.000 0.000 0.289 148 L C -0.501 176.497 176.870 0.214 0.000 1.032 148 L CA -0.551 54.450 54.840 0.269 0.000 0.810 148 L CB 0.996 43.296 42.059 0.401 0.000 1.205 148 L HN 0.747 nan 8.230 nan 0.000 0.422 149 M N 5.877 125.537 119.600 0.099 0.000 2.129 149 M HA 0.496 4.976 4.480 0.000 0.000 0.348 149 M C -1.466 174.886 176.300 0.086 0.000 1.116 149 M CA -0.561 54.791 55.300 0.087 0.000 1.022 149 M CB 1.097 33.692 32.600 -0.009 0.000 1.599 149 M HN 0.440 nan 8.290 nan 0.000 0.449 150 V N 7.183 127.212 119.914 0.193 0.000 2.294 150 V HA 0.336 4.456 4.120 0.000 0.000 0.272 150 V C -0.034 176.169 176.094 0.182 0.000 1.027 150 V CA -0.615 61.775 62.300 0.149 0.000 0.823 150 V CB 0.757 32.704 31.823 0.207 0.000 1.030 150 V HN 0.822 nan 8.190 nan 0.000 0.457 151 L N 7.085 128.312 121.223 0.006 0.000 2.395 151 L HA 0.396 4.736 4.340 0.000 0.000 0.269 151 L C -2.138 174.796 176.870 0.107 0.000 1.133 151 L CA -1.697 53.140 54.840 -0.006 0.000 0.812 151 L CB 1.280 43.230 42.059 -0.180 0.000 1.125 151 L HN 0.368 nan 8.230 nan 0.000 0.452 152 P HA 0.086 nan 4.420 nan 0.000 0.268 152 P C 0.114 177.503 177.300 0.148 0.000 1.205 152 P CA -0.233 62.922 63.100 0.091 0.000 0.771 152 P CB 0.509 32.218 31.700 0.016 0.000 0.858 153 R N 1.592 122.155 120.500 0.106 0.000 2.117 153 R HA -0.187 4.154 4.340 0.000 0.000 0.243 153 R C 0.818 177.104 176.300 -0.023 0.000 1.143 153 R CA 1.681 57.794 56.100 0.021 0.000 0.968 153 R CB -0.504 29.781 30.300 -0.025 0.000 0.863 153 R HN 0.546 nan 8.270 nan 0.000 0.444 154 D N -0.468 119.929 120.400 -0.005 0.000 2.358 154 D HA 0.148 4.788 4.640 0.000 0.000 0.224 154 D C 0.325 176.613 176.300 -0.021 0.000 1.123 154 D CA 0.591 54.578 54.000 -0.022 0.000 0.833 154 D CB 0.273 41.060 40.800 -0.021 0.000 0.946 154 D HN 0.363 nan 8.370 nan 0.000 0.505 155 G N -0.047 108.748 108.800 -0.008 0.000 2.741 155 G HA2 -0.251 3.709 3.960 0.000 0.000 0.222 155 G HA3 -0.251 3.709 3.960 0.000 0.000 0.222 155 G C -0.349 174.476 174.900 -0.124 0.000 1.364 155 G CA -0.419 44.650 45.100 -0.052 0.000 0.866 155 G HN 0.252 nan 8.290 nan 0.000 0.555 156 L N 0.537 121.647 121.223 -0.188 0.000 2.397 156 L HA 0.475 4.815 4.340 0.000 0.000 0.271 156 L C 0.591 177.421 176.870 -0.067 0.000 1.148 156 L CA -0.316 54.384 54.840 -0.234 0.000 0.825 156 L CB 0.706 42.586 42.059 -0.298 0.000 1.117 156 L HN 0.442 nan 8.230 nan 0.000 0.456 157 K N 1.578 121.978 120.400 0.001 0.000 2.375 157 K HA 0.358 4.678 4.320 0.000 0.000 0.249 157 K C -0.956 175.596 176.600 -0.080 0.000 0.942 157 K CA -0.865 55.405 56.287 -0.028 0.000 0.806 157 K CB 2.221 34.709 32.500 -0.021 0.000 1.227 157 K HN 0.577 nan 8.250 nan 0.000 0.430 158 D N 0.615 120.821 120.400 -0.323 0.000 2.433 158 D HA 0.184 4.824 4.640 0.000 0.000 0.255 158 D C -1.779 174.287 176.300 -0.389 0.000 1.226 158 D CA -1.693 51.887 54.000 -0.701 0.000 1.015 158 D CB 0.151 40.302 40.800 -1.082 0.000 1.091 158 D HN 0.053 nan 8.370 nan 0.000 0.527 159 P HA -0.098 nan 4.420 nan 0.000 0.221 159 P C 0.626 177.877 177.300 -0.083 0.000 1.145 159 P CA 1.362 64.373 63.100 -0.149 0.000 0.795 159 P CB 0.155 31.813 31.700 -0.070 0.000 0.775 160 Q N -1.775 117.966 119.800 -0.097 0.000 2.280 160 Q HA 0.349 4.689 4.340 0.000 0.000 0.201 160 Q C 1.297 177.266 176.000 -0.051 0.000 0.890 160 Q CA 0.596 56.370 55.803 -0.048 0.000 0.947 160 Q CB -0.615 28.108 28.738 -0.025 0.000 1.081 160 Q HN 0.197 nan 8.270 nan 0.000 0.502 161 G N 0.428 109.185 108.800 -0.072 0.000 2.132 161 G HA2 -0.299 3.661 3.960 0.000 0.000 0.234 161 G HA3 -0.299 3.661 3.960 0.000 0.000 0.234 161 G C -0.253 174.612 174.900 -0.059 0.000 0.989 161 G CA -0.124 44.944 45.100 -0.053 0.000 0.676 161 G HN 0.273 nan 8.290 nan 0.000 0.522 162 K N 1.719 122.068 120.400 -0.085 0.000 2.276 162 K HA 0.436 4.756 4.320 0.000 0.000 0.283 162 K C -2.154 174.399 176.600 -0.077 0.000 1.044 162 K CA -1.732 54.513 56.287 -0.069 0.000 0.944 162 K CB 1.328 33.793 32.500 -0.058 0.000 1.012 162 K HN 0.083 nan 8.250 nan 0.000 0.472 163 P HA -0.016 nan 4.420 nan 0.000 0.264 163 P C -0.876 176.415 177.300 -0.016 0.000 1.193 163 P CA 0.344 63.424 63.100 -0.033 0.000 0.763 163 P CB 0.510 32.195 31.700 -0.025 0.000 0.810 164 L N 3.710 124.933 121.223 -0.000 0.000 2.341 164 L HA 0.468 4.808 4.340 0.000 0.000 0.278 164 L C 0.504 177.429 176.870 0.092 0.000 1.005 164 L CA -0.603 54.270 54.840 0.055 0.000 0.818 164 L CB 1.656 43.752 42.059 0.062 0.000 1.259 164 L HN 0.512 nan 8.230 nan 0.000 0.418 165 H N 3.038 122.107 119.070 -0.002 0.000 2.637 165 H HA 0.434 4.990 4.556 0.000 0.000 0.363 165 H C -1.626 173.703 175.328 0.001 0.000 1.131 165 H CA -0.512 55.481 56.048 -0.090 0.000 1.183 165 H CB 2.218 31.913 29.762 -0.112 0.000 1.637 165 H HN 0.568 nan 8.280 nan 0.000 0.531 166 Y N 1.641 121.678 120.300 -0.438 0.000 2.468 166 Y HA 0.332 4.882 4.550 0.000 0.000 0.342 166 Y C 0.257 175.954 175.900 -0.338 0.000 1.021 166 Y CA -1.014 56.934 58.100 -0.252 0.000 1.079 166 Y CB 1.041 39.409 38.460 -0.153 0.000 1.226 166 Y HN 0.388 nan 8.280 nan 0.000 0.460 167 D N 1.010 121.439 120.400 0.049 0.000 2.305 167 D HA 0.032 4.673 4.640 0.000 0.000 0.206 167 D C 0.177 176.488 176.300 0.018 0.000 0.974 167 D CA 0.829 54.843 54.000 0.025 0.000 0.871 167 D CB 0.430 41.274 40.800 0.073 0.000 0.947 167 D HN 0.649 nan 8.370 nan 0.000 0.516 168 R N 0.059 120.605 120.500 0.077 0.000 2.561 168 R HA 0.533 4.873 4.340 0.000 0.000 0.266 168 R C -2.009 174.209 176.300 -0.137 0.000 1.091 168 R CA -0.574 55.488 56.100 -0.064 0.000 0.927 168 R CB 1.467 31.632 30.300 -0.225 0.000 1.240 168 R HN -0.137 nan 8.270 nan 0.000 0.449 169 A N 3.399 126.103 122.820 -0.194 0.000 2.305 169 A HA 0.695 5.015 4.320 0.000 0.000 0.322 169 A C -1.587 175.800 177.584 -0.327 0.000 1.187 169 A CA -0.420 51.446 52.037 -0.284 0.000 0.825 169 A CB 0.616 19.503 19.000 -0.188 0.000 1.164 169 A HN 0.578 nan 8.150 nan 0.000 0.498 170 Y N -0.079 120.182 120.300 -0.065 0.000 2.446 170 Y HA 0.624 5.174 4.550 0.000 0.000 0.345 170 Y C 0.627 176.482 175.900 -0.075 0.000 0.984 170 Y CA -0.506 57.563 58.100 -0.051 0.000 1.058 170 Y CB 2.538 40.965 38.460 -0.057 0.000 1.220 170 Y HN 0.577 nan 8.280 nan 0.000 0.455 171 T N 4.375 119.007 114.554 0.130 0.000 2.786 171 T HA 0.687 5.037 4.350 0.000 0.000 0.283 171 T C -1.170 173.507 174.700 -0.039 0.000 0.992 171 T CA -0.390 61.722 62.100 0.020 0.000 0.954 171 T CB -0.182 68.694 68.868 0.012 0.000 0.934 171 T HN 0.394 nan 8.240 nan 0.000 0.440 172 I N 4.394 124.873 120.570 -0.152 0.000 2.389 172 I HA 0.546 4.716 4.170 0.000 0.000 0.288 172 I C 0.738 176.598 176.117 -0.429 0.000 0.999 172 I CA -0.378 60.726 61.300 -0.326 0.000 1.129 172 I CB 1.982 39.661 38.000 -0.535 0.000 1.288 172 I HN 0.709 nan 8.210 nan 0.000 0.444 173 G N 4.402 113.052 108.800 -0.250 0.000 2.368 173 G HA2 0.517 4.477 3.960 0.000 0.000 0.320 173 G HA3 0.517 4.477 3.960 0.000 0.000 0.320 173 G C -0.917 173.841 174.900 -0.236 0.000 1.158 173 G CA -0.396 44.557 45.100 -0.245 0.000 0.912 173 G HN 0.600 nan 8.290 nan 0.000 0.456 174 E N 2.058 122.000 120.200 -0.430 0.000 2.156 174 E HA 0.515 4.866 4.350 0.000 0.000 0.279 174 E C -1.308 175.086 176.600 -0.343 0.000 0.965 174 E CA -0.693 55.650 56.400 -0.095 0.000 0.789 174 E CB 0.887 30.680 29.700 0.154 0.000 1.098 174 E HN 0.259 nan 8.360 nan 0.000 0.397 175 F N 4.081 124.080 119.950 0.083 0.000 2.445 175 F HA 0.168 4.695 4.527 0.000 0.000 0.348 175 F C -0.308 175.505 175.800 0.021 0.000 1.125 175 F CA -1.121 56.904 58.000 0.040 0.000 0.983 175 F CB 1.225 40.234 39.000 0.016 0.000 1.198 175 F HN 0.364 nan 8.300 nan 0.000 0.436 176 D N 5.006 125.487 120.400 0.136 0.000 2.339 176 D HA 0.263 4.903 4.640 0.000 0.000 0.256 176 D C -0.433 175.847 176.300 -0.033 0.000 1.214 176 D CA 0.032 54.043 54.000 0.018 0.000 0.877 176 D CB 1.250 42.078 40.800 0.046 0.000 1.111 176 D HN 0.384 nan 8.370 nan 0.000 0.478 177 L N 1.677 122.773 121.223 -0.212 0.000 2.334 177 L HA 0.370 4.710 4.340 0.000 0.000 0.272 177 L C -0.675 175.933 176.870 -0.438 0.000 1.020 177 L CA -1.207 53.551 54.840 -0.136 0.000 0.812 177 L CB 1.214 43.246 42.059 -0.046 0.000 1.264 177 L HN 0.339 nan 8.230 nan 0.000 0.439 178 Y N 2.251 122.626 120.300 0.126 0.000 2.658 178 Y HA 0.365 4.915 4.550 0.000 0.000 0.362 178 Y C -0.218 175.769 175.900 0.146 0.000 1.017 178 Y CA -0.738 57.441 58.100 0.132 0.000 1.134 178 Y CB 0.442 38.971 38.460 0.114 0.000 1.144 178 Y HN 0.249 nan 8.280 nan 0.000 0.655 179 I N 3.866 124.560 120.570 0.206 0.000 2.396 179 I HA 0.236 4.406 4.170 0.000 0.000 0.289 179 I C -2.301 174.025 176.117 0.348 0.000 1.056 179 I CA -2.754 58.669 61.300 0.206 0.000 1.365 179 I CB 0.486 38.458 38.000 -0.047 0.000 1.407 179 I HN 0.188 nan 8.210 nan 0.000 0.509 180 P HA 0.263 nan 4.420 nan 0.000 0.272 180 P C -0.635 176.835 177.300 0.284 0.000 1.230 180 P CA -0.345 62.931 63.100 0.293 0.000 0.788 180 P CB 0.853 32.737 31.700 0.307 0.000 0.949 181 K N 0.509 120.999 120.400 0.149 0.000 2.267 181 K HA 0.659 4.980 4.320 0.000 0.000 0.246 181 K C 0.374 176.976 176.600 0.003 0.000 0.954 181 K CA -0.843 55.457 56.287 0.022 0.000 0.824 181 K CB 1.762 34.205 32.500 -0.095 0.000 1.167 181 K HN 0.529 nan 8.250 nan 0.000 0.431 182 G N 0.822 109.601 108.800 -0.035 0.000 2.547 182 G HA2 0.195 4.155 3.960 0.000 0.000 0.291 182 G HA3 0.195 4.155 3.960 0.000 0.000 0.291 182 G C -1.579 173.299 174.900 -0.036 0.000 1.211 182 G CA -1.241 43.841 45.100 -0.030 0.000 0.950 182 G HN 0.359 nan 8.290 nan 0.000 0.504 183 P HA -0.112 nan 4.420 nan 0.000 0.218 183 P C 0.846 178.124 177.300 -0.036 0.000 1.146 183 P CA 1.429 64.513 63.100 -0.026 0.000 0.813 183 P CB 0.095 31.784 31.700 -0.018 0.000 0.778 184 D N -1.362 119.013 120.400 -0.042 0.000 2.363 184 D HA 0.057 4.697 4.640 0.000 0.000 0.226 184 D C 1.489 177.748 176.300 -0.069 0.000 1.020 184 D CA 0.703 54.675 54.000 -0.048 0.000 0.892 184 D CB -1.005 39.769 40.800 -0.043 0.000 0.900 184 D HN 0.270 nan 8.370 nan 0.000 0.531 185 G N -0.187 108.560 108.800 -0.088 0.000 2.179 185 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 185 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 185 G C 0.197 174.970 174.900 -0.212 0.000 0.977 185 G CA 0.158 45.178 45.100 -0.134 0.000 0.641 185 G HN 0.376 nan 8.290 nan 0.000 0.533 186 K N -0.080 120.219 120.400 -0.168 0.000 2.118 186 K HA 0.454 4.774 4.320 0.000 0.000 0.267 186 K C 0.002 176.493 176.600 -0.182 0.000 0.991 186 K CA -0.835 55.346 56.287 -0.177 0.000 0.916 186 K CB 0.792 33.247 32.500 -0.076 0.000 1.041 186 K HN 0.132 nan 8.250 nan 0.000 0.455 187 Y N 1.670 121.969 120.300 -0.001 0.000 2.610 187 Y HA -0.041 4.509 4.550 0.000 0.000 0.332 187 Y C 1.179 177.042 175.900 -0.061 0.000 1.201 187 Y CA 0.586 58.688 58.100 0.003 0.000 1.465 187 Y CB 0.295 38.783 38.460 0.047 0.000 1.283 187 Y HN 0.147 nan 8.280 nan 0.000 0.563 188 K N 2.853 123.292 120.400 0.066 0.000 2.350 188 K HA 0.030 4.350 4.320 0.000 0.000 0.279 188 K C -0.578 175.834 176.600 -0.313 0.000 1.027 188 K CA -0.304 55.847 56.287 -0.226 0.000 0.969 188 K CB 0.595 32.825 32.500 -0.450 0.000 0.954 188 K HN 0.609 nan 8.250 nan 0.000 0.474 189 D N 2.942 123.137 120.400 -0.341 0.000 2.381 189 D HA 0.154 4.795 4.640 0.000 0.000 0.235 189 D C -1.174 174.951 176.300 -0.292 0.000 1.068 189 D CA -0.458 53.408 54.000 -0.223 0.000 0.832 189 D CB 0.441 41.187 40.800 -0.090 0.000 1.101 189 D HN 0.248 nan 8.370 nan 0.000 0.515 190 Y N 1.279 121.607 120.300 0.047 0.000 2.334 190 Y HA 0.412 4.962 4.550 0.000 0.000 0.328 190 Y C 1.380 177.304 175.900 0.041 0.000 1.130 190 Y CA -0.767 57.363 58.100 0.049 0.000 1.163 190 Y CB 1.971 40.471 38.460 0.067 0.000 1.207 190 Y HN 0.482 nan 8.280 nan 0.000 0.471 191 A N 1.604 124.541 122.820 0.196 0.000 1.968 191 A HA 0.021 4.341 4.320 0.000 0.000 0.217 191 A C 1.027 178.681 177.584 0.116 0.000 1.169 191 A CA 1.651 53.760 52.037 0.119 0.000 0.638 191 A CB -0.540 18.513 19.000 0.088 0.000 0.812 191 A HN 0.719 nan 8.150 nan 0.000 0.446 192 T N -5.058 109.581 114.554 0.142 0.000 2.901 192 T HA 0.487 4.837 4.350 0.000 0.000 0.293 192 T C 0.642 175.409 174.700 0.111 0.000 1.084 192 T CA -0.181 61.981 62.100 0.103 0.000 1.008 192 T CB 1.063 69.978 68.868 0.079 0.000 1.170 192 T HN 0.144 nan 8.240 nan 0.000 0.509 193 L N 1.988 123.269 121.223 0.095 0.000 2.017 193 L HA 0.182 4.522 4.340 0.000 0.000 0.208 193 L C 2.808 179.802 176.870 0.207 0.000 1.073 193 L CA 2.640 57.559 54.840 0.132 0.000 0.745 193 L CB -1.462 40.640 42.059 0.072 0.000 0.894 193 L HN 0.955 nan 8.230 nan 0.000 0.432 194 A N -0.863 122.051 122.820 0.157 0.000 1.940 194 A HA -0.262 4.058 4.320 0.000 0.000 0.219 194 A C 2.174 179.777 177.584 0.031 0.000 1.176 194 A CA 1.940 54.053 52.037 0.127 0.000 0.631 194 A CB -0.703 18.341 19.000 0.074 0.000 0.814 194 A HN 0.634 nan 8.150 nan 0.000 0.446 195 E N 0.019 120.218 120.200 -0.001 0.000 2.268 195 E HA -0.127 4.223 4.350 0.000 0.000 0.195 195 E C 2.172 178.512 176.600 -0.433 0.000 0.995 195 E CA 1.156 57.517 56.400 -0.066 0.000 0.836 195 E CB -0.105 29.652 29.700 0.096 0.000 0.763 195 E HN 0.825 nan 8.360 nan 0.000 0.491 196 S N -0.339 114.991 115.700 -0.617 0.000 2.496 196 S HA -0.133 4.337 4.470 0.000 0.000 0.224 196 S C 1.842 176.127 174.600 -0.524 0.000 0.996 196 S CA 0.090 57.647 58.200 -1.072 0.000 0.927 196 S CB -0.260 62.615 63.200 -0.542 0.000 0.774 196 S HN 0.362 nan 8.310 nan 0.000 0.524 197 Y N 3.031 122.995 120.300 -0.560 0.000 2.070 197 Y HA 0.017 4.567 4.550 0.000 0.000 0.280 197 Y C 2.481 178.007 175.900 -0.622 0.000 1.148 197 Y CA 1.486 59.044 58.100 -0.904 0.000 1.125 197 Y CB -1.168 36.693 38.460 -0.998 0.000 0.975 197 Y HN 0.264 nan 8.280 nan 0.000 0.492 198 G N -0.440 107.983 108.800 -0.629 0.000 2.418 198 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 198 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 198 G C 1.317 175.981 174.900 -0.392 0.000 1.158 198 G CA 1.094 45.845 45.100 -0.582 0.000 0.771 198 G HN 0.427 nan 8.290 nan 0.000 0.545 199 D N 0.205 120.454 120.400 -0.251 0.000 2.144 199 D HA -0.049 4.591 4.640 0.000 0.000 0.200 199 D C 2.705 178.949 176.300 -0.092 0.000 0.978 199 D CA 1.303 55.247 54.000 -0.095 0.000 0.833 199 D CB -0.469 40.379 40.800 0.081 0.000 0.961 199 D HN 0.218 nan 8.370 nan 0.000 0.470 200 T N 0.442 114.890 114.554 -0.177 0.000 2.737 200 T HA -0.071 4.279 4.350 0.000 0.000 0.265 200 T C 2.278 176.890 174.700 -0.147 0.000 1.038 200 T CA 0.614 62.665 62.100 -0.081 0.000 1.144 200 T CB -0.306 68.543 68.868 -0.032 0.000 0.866 200 T HN -0.038 nan 8.240 nan 0.000 0.434 201 V N 1.725 121.426 119.914 -0.355 0.000 2.324 201 V HA -0.263 3.857 4.120 0.000 0.000 0.250 201 V C 2.641 178.616 176.094 -0.200 0.000 1.060 201 V CA 1.928 64.033 62.300 -0.325 0.000 1.042 201 V CB -0.718 30.790 31.823 -0.524 0.000 0.650 201 V HN 0.515 nan 8.190 nan 0.000 0.450 202 Q N -0.340 119.357 119.800 -0.171 0.000 2.084 202 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 202 Q C 2.219 178.200 176.000 -0.031 0.000 0.978 202 Q CA 2.262 58.010 55.803 -0.092 0.000 0.844 202 Q CB -0.056 28.638 28.738 -0.072 0.000 0.898 202 Q HN 0.560 nan 8.270 nan 0.000 0.426 203 V N 0.687 120.611 119.914 0.016 0.000 2.358 203 V HA -0.288 3.832 4.120 0.000 0.000 0.246 203 V C 2.350 178.501 176.094 0.094 0.000 1.047 203 V CA 1.832 64.198 62.300 0.111 0.000 1.035 203 V CB -0.555 31.399 31.823 0.218 0.000 0.658 203 V HN 0.436 nan 8.190 nan 0.000 0.452 204 M N -0.429 119.124 119.600 -0.077 0.000 2.106 204 M HA -0.230 4.250 4.480 0.000 0.000 0.259 204 M C 2.392 178.562 176.300 -0.217 0.000 1.068 204 M CA 1.935 56.993 55.300 -0.404 0.000 1.100 204 M CB -0.467 31.891 32.600 -0.404 0.000 1.351 204 M HN 0.210 nan 8.290 nan 0.000 0.404 205 R N -0.439 119.995 120.500 -0.110 0.000 2.189 205 R HA -0.082 4.258 4.340 0.000 0.000 0.223 205 R C 2.173 178.462 176.300 -0.019 0.000 1.092 205 R CA 1.695 57.756 56.100 -0.065 0.000 0.989 205 R CB -0.630 29.635 30.300 -0.059 0.000 0.876 205 R HN 0.537 nan 8.270 nan 0.000 0.457 206 T N -1.605 112.958 114.554 0.016 0.000 3.055 206 T HA 0.051 4.401 4.350 0.000 0.000 0.265 206 T C 1.185 175.931 174.700 0.077 0.000 1.111 206 T CA 0.421 62.550 62.100 0.049 0.000 1.118 206 T CB -0.121 68.791 68.868 0.072 0.000 0.909 206 T HN 0.297 nan 8.240 nan 0.000 0.501 207 L N -0.048 121.231 121.223 0.094 0.000 4.696 207 L HA -0.142 4.198 4.340 0.000 0.000 0.425 207 L C -0.388 176.629 176.870 0.245 0.000 1.115 207 L CA 0.725 55.654 54.840 0.147 0.000 0.996 207 L CB -2.828 39.280 42.059 0.082 0.000 2.077 207 L HN 0.367 nan 8.230 nan 0.000 0.792 208 T N 0.429 115.140 114.554 0.261 0.000 2.801 208 T HA 0.503 4.853 4.350 0.000 0.000 0.306 208 T C -2.205 172.574 174.700 0.131 0.000 1.020 208 T CA -1.210 60.992 62.100 0.171 0.000 0.948 208 T CB 1.488 70.415 68.868 0.099 0.000 0.962 208 T HN -0.117 nan 8.240 nan 0.000 0.465 209 P HA 0.142 nan 4.420 nan 0.000 0.271 209 P C 0.854 178.024 177.300 -0.217 0.000 1.218 209 P CA -0.338 62.458 63.100 -0.507 0.000 0.780 209 P CB 0.653 32.088 31.700 -0.442 0.000 0.901 210 S N 1.000 116.595 115.700 -0.175 0.000 2.436 210 S HA -0.014 4.456 4.470 0.000 0.000 0.228 210 S C 0.512 174.900 174.600 -0.353 0.000 1.014 210 S CA 0.677 58.822 58.200 -0.092 0.000 0.950 210 S CB -0.565 62.704 63.200 0.115 0.000 0.784 210 S HN 0.525 nan 8.310 nan 0.000 0.504 211 H N -0.540 118.423 119.070 -0.178 0.000 3.012 211 H HA 0.570 5.126 4.556 0.000 0.000 0.367 211 H C -1.438 173.799 175.328 -0.152 0.000 1.211 211 H CA -0.954 55.003 56.048 -0.152 0.000 1.139 211 H CB 1.717 31.379 29.762 -0.166 0.000 1.838 211 H HN 0.127 nan 8.280 nan 0.000 0.550 212 I N 2.581 123.151 120.570 0.001 0.000 2.529 212 I HA 0.213 4.383 4.170 0.000 0.000 0.284 212 I C -0.318 175.788 176.117 -0.019 0.000 1.088 212 I CA -0.943 60.351 61.300 -0.011 0.000 1.062 212 I CB 1.998 39.968 38.000 -0.049 0.000 1.218 212 I HN 0.230 nan 8.210 nan 0.000 0.442 213 V N 1.967 121.923 119.914 0.071 0.000 2.769 213 V HA 0.619 4.739 4.120 0.000 0.000 0.312 213 V C -0.728 175.536 176.094 0.284 0.000 1.061 213 V CA -0.681 61.657 62.300 0.062 0.000 0.931 213 V CB 2.190 34.041 31.823 0.046 0.000 1.010 213 V HN 0.336 nan 8.190 nan 0.000 0.433 214 F N 2.922 122.891 119.950 0.032 0.000 2.410 214 F HA 0.511 5.038 4.527 0.000 0.000 0.348 214 F C 1.116 176.955 175.800 0.065 0.000 1.106 214 F CA -0.673 57.353 58.000 0.043 0.000 1.163 214 F CB 0.188 39.190 39.000 0.004 0.000 1.129 214 F HN 0.850 nan 8.300 nan 0.000 0.516 215 N N 1.618 120.504 118.700 0.309 0.000 2.721 215 N HA -0.183 4.557 4.740 0.000 0.000 0.249 215 N C 0.933 176.473 175.510 0.050 0.000 1.072 215 N CA 1.325 54.474 53.050 0.166 0.000 0.710 215 N CB -1.257 37.295 38.487 0.109 0.000 0.993 215 N HN 1.065 nan 8.380 nan 0.000 0.547 216 G N -1.541 107.260 108.800 0.002 0.000 2.213 216 G HA2 -0.312 3.648 3.960 0.000 0.000 0.236 216 G HA3 -0.312 3.648 3.960 0.000 0.000 0.236 216 G C -0.099 174.745 174.900 -0.094 0.000 0.991 216 G CA 0.692 45.712 45.100 -0.135 0.000 0.629 216 G HN 0.928 nan 8.290 nan 0.000 0.517 217 K N -1.093 119.284 120.400 -0.039 0.000 2.597 217 K HA 0.655 4.976 4.320 0.000 0.000 0.282 217 K C -0.556 176.019 176.600 -0.042 0.000 0.975 217 K CA -0.909 55.344 56.287 -0.057 0.000 0.867 217 K CB 1.470 33.931 32.500 -0.064 0.000 1.465 217 K HN 0.365 nan 8.250 nan 0.000 0.417 218 V N 1.711 121.593 119.914 -0.052 0.000 2.540 218 V HA 0.221 4.342 4.120 0.000 0.000 0.297 218 V C 1.420 177.475 176.094 -0.066 0.000 1.024 218 V CA 1.634 63.897 62.300 -0.062 0.000 1.105 218 V CB 0.083 31.887 31.823 -0.032 0.000 0.938 218 V HN 1.082 nan 8.190 nan 0.000 0.482 219 G N 3.940 112.681 108.800 -0.099 0.000 2.153 219 G HA2 -0.236 3.725 3.960 0.000 0.000 0.252 219 G HA3 -0.236 3.725 3.960 0.000 0.000 0.252 219 G C 0.965 175.827 174.900 -0.063 0.000 0.994 219 G CA 0.515 45.555 45.100 -0.101 0.000 0.698 219 G HN 1.361 nan 8.290 nan 0.000 0.521 220 A N -0.505 122.295 122.820 -0.033 0.000 1.883 220 A HA 0.221 4.541 4.320 0.000 0.000 0.217 220 A C 1.825 179.413 177.584 0.007 0.000 1.186 220 A CA 1.591 53.627 52.037 -0.000 0.000 0.624 220 A CB -0.159 18.860 19.000 0.032 0.000 0.822 220 A HN 0.979 nan 8.150 nan 0.000 0.444 221 L N 1.238 122.470 121.223 0.016 0.000 3.029 221 L HA 0.239 4.580 4.340 0.000 0.000 0.231 221 L C 0.299 177.152 176.870 -0.029 0.000 1.327 221 L CA -0.068 54.782 54.840 0.017 0.000 1.166 221 L CB -0.515 41.590 42.059 0.076 0.000 1.532 221 L HN 0.492 nan 8.230 nan 0.000 0.473 222 T N -4.151 110.372 114.554 -0.051 0.000 2.865 222 T HA 0.802 5.152 4.350 0.000 0.000 0.294 222 T C 0.532 175.251 174.700 0.032 0.000 1.119 222 T CA 0.040 62.105 62.100 -0.057 0.000 1.007 222 T CB 2.523 71.253 68.868 -0.230 0.000 1.225 222 T HN 0.366 nan 8.240 nan 0.000 0.515 223 G N 1.229 110.088 108.800 0.098 0.000 2.556 223 G HA2 -0.045 3.915 3.960 0.000 0.000 0.283 223 G HA3 -0.045 3.915 3.960 0.000 0.000 0.283 223 G C 1.247 176.184 174.900 0.061 0.000 1.177 223 G CA 1.083 46.229 45.100 0.076 0.000 0.978 223 G HN 1.920 nan 8.290 nan 0.000 0.554 224 A N -0.250 122.595 122.820 0.043 0.000 2.121 224 A HA 0.082 4.402 4.320 0.000 0.000 0.218 224 A C 1.817 179.422 177.584 0.035 0.000 1.154 224 A CA 2.116 54.176 52.037 0.037 0.000 0.679 224 A CB -0.311 18.707 19.000 0.031 0.000 0.795 224 A HN 0.613 nan 8.150 nan 0.000 0.458 225 N N 0.123 118.842 118.700 0.030 0.000 2.235 225 N HA 0.254 4.994 4.740 0.000 0.000 0.209 225 N C 0.355 175.873 175.510 0.013 0.000 1.122 225 N CA 0.597 53.660 53.050 0.022 0.000 0.845 225 N CB 0.169 38.666 38.487 0.017 0.000 1.004 225 N HN 0.429 nan 8.380 nan 0.000 0.499 226 A N 0.980 123.819 122.820 0.031 0.000 2.483 226 A HA 0.225 4.545 4.320 0.000 0.000 0.238 226 A C 0.693 178.255 177.584 -0.038 0.000 1.070 226 A CA -0.180 51.878 52.037 0.036 0.000 0.770 226 A CB 0.185 19.247 19.000 0.103 0.000 1.008 226 A HN 0.266 nan 8.150 nan 0.000 0.497 227 L N 1.491 122.635 121.223 -0.132 0.000 2.467 227 L HA 0.341 4.681 4.340 0.000 0.000 0.270 227 L C 1.019 177.797 176.870 -0.154 0.000 1.205 227 L CA 0.123 54.747 54.840 -0.360 0.000 0.828 227 L CB 0.325 41.967 42.059 -0.695 0.000 1.101 227 L HN 0.913 nan 8.230 nan 0.000 0.479 228 T N -0.523 114.002 114.554 -0.048 0.000 2.907 228 T HA 0.887 5.237 4.350 0.000 0.000 0.292 228 T C -0.549 174.192 174.700 0.069 0.000 1.043 228 T CA -0.548 61.564 62.100 0.021 0.000 1.003 228 T CB 2.421 71.324 68.868 0.057 0.000 1.084 228 T HN 0.871 nan 8.240 nan 0.000 0.483 229 A N 1.516 124.289 122.820 -0.078 0.000 2.536 229 A HA 0.895 5.215 4.320 0.000 0.000 0.293 229 A C -1.518 175.977 177.584 -0.147 0.000 1.119 229 A CA -1.211 50.756 52.037 -0.117 0.000 0.654 229 A CB 1.349 20.153 19.000 -0.327 0.000 1.291 229 A HN 1.248 nan 8.150 nan 0.000 0.439 230 K N -0.349 120.002 120.400 -0.082 0.000 2.480 230 K HA 0.746 5.066 4.320 0.000 0.000 0.258 230 K C -1.085 175.539 176.600 0.040 0.000 0.990 230 K CA -0.890 55.380 56.287 -0.028 0.000 0.857 230 K CB 1.703 34.213 32.500 0.018 0.000 1.384 230 K HN 0.407 nan 8.250 nan 0.000 0.446 231 V N 1.674 121.631 119.914 0.071 0.000 2.557 231 V HA 0.165 4.285 4.120 0.000 0.000 0.301 231 V C 1.369 177.512 176.094 0.083 0.000 1.026 231 V CA 1.991 64.358 62.300 0.111 0.000 1.137 231 V CB -0.088 31.790 31.823 0.092 0.000 0.917 231 V HN 1.140 nan 8.190 nan 0.000 0.484 232 G N 3.618 112.465 108.800 0.079 0.000 2.232 232 G HA2 -0.209 3.751 3.960 0.000 0.000 0.226 232 G HA3 -0.209 3.751 3.960 0.000 0.000 0.226 232 G C 0.205 175.140 174.900 0.058 0.000 0.996 232 G CA 0.197 45.323 45.100 0.045 0.000 0.626 232 G HN 0.726 nan 8.290 nan 0.000 0.509 233 E N 1.263 121.529 120.200 0.109 0.000 2.313 233 E HA 0.534 4.884 4.350 0.000 0.000 0.276 233 E C -0.389 176.294 176.600 0.138 0.000 1.031 233 E CA -0.056 56.422 56.400 0.131 0.000 0.857 233 E CB 0.550 30.343 29.700 0.155 0.000 1.040 233 E HN 0.123 nan 8.360 nan 0.000 0.408 234 T N 3.535 118.154 114.554 0.109 0.000 2.767 234 T HA 0.351 4.701 4.350 0.000 0.000 0.284 234 T C -0.466 174.321 174.700 0.145 0.000 0.973 234 T CA -0.742 61.412 62.100 0.090 0.000 0.996 234 T CB 0.941 69.871 68.868 0.103 0.000 0.927 234 T HN 0.375 nan 8.240 nan 0.000 0.456 235 V N 2.251 122.252 119.914 0.145 0.000 2.581 235 V HA 0.783 4.904 4.120 0.000 0.000 0.303 235 V C -0.560 175.562 176.094 0.048 0.000 1.041 235 V CA -1.259 61.123 62.300 0.136 0.000 0.907 235 V CB 1.517 33.516 31.823 0.293 0.000 0.994 235 V HN 0.679 nan 8.190 nan 0.000 0.442 236 L N 5.280 126.425 121.223 -0.130 0.000 2.264 236 L HA 0.569 4.909 4.340 0.000 0.000 0.289 236 L C -0.496 176.316 176.870 -0.097 0.000 1.044 236 L CA -0.117 54.577 54.840 -0.244 0.000 0.807 236 L CB 0.830 42.393 42.059 -0.826 0.000 1.192 236 L HN 0.734 nan 8.230 nan 0.000 0.425 237 L N 7.190 128.417 121.223 0.007 0.000 2.272 237 L HA 0.443 4.783 4.340 0.000 0.000 0.284 237 L C -0.443 176.488 176.870 0.100 0.000 1.045 237 L CA -0.321 54.543 54.840 0.039 0.000 0.842 237 L CB 0.784 42.839 42.059 -0.007 0.000 1.224 237 L HN 0.556 nan 8.230 nan 0.000 0.430 238 I N 2.542 123.143 120.570 0.051 0.000 2.342 238 I HA 0.210 4.380 4.170 0.000 0.000 0.291 238 I C -0.183 175.986 176.117 0.086 0.000 1.010 238 I CA -0.187 61.152 61.300 0.065 0.000 1.308 238 I CB 0.828 38.825 38.000 -0.005 0.000 1.400 238 I HN 0.531 nan 8.210 nan 0.000 0.488 239 H N 4.705 123.802 119.070 0.045 0.000 2.727 239 H HA 0.462 5.018 4.556 0.000 0.000 0.330 239 H C -0.657 174.629 175.328 -0.070 0.000 0.986 239 H CA -0.502 55.546 56.048 0.001 0.000 1.251 239 H CB 1.183 31.009 29.762 0.108 0.000 1.493 239 H HN 0.655 nan 8.280 nan 0.000 0.515 240 S N 4.657 120.316 115.700 -0.069 0.000 2.501 240 S HA 0.429 4.899 4.470 0.000 0.000 0.301 240 S C -0.718 173.788 174.600 -0.156 0.000 1.096 240 S CA -0.953 57.183 58.200 -0.106 0.000 1.063 240 S CB 2.236 65.319 63.200 -0.196 0.000 1.042 240 S HN 0.652 nan 8.310 nan 0.000 0.494 241 Q N 1.031 120.741 119.800 -0.149 0.000 2.374 241 Q HA 0.465 4.805 4.340 0.000 0.000 0.250 241 Q C 0.146 176.037 176.000 -0.182 0.000 0.918 241 Q CA -0.406 55.275 55.803 -0.202 0.000 0.778 241 Q CB 1.639 30.306 28.738 -0.119 0.000 1.328 241 Q HN 0.961 nan 8.270 nan 0.000 0.445 242 A N 3.113 125.791 122.820 -0.237 0.000 2.119 242 A HA -0.062 4.258 4.320 0.000 0.000 0.216 242 A C 1.241 178.743 177.584 -0.138 0.000 1.152 242 A CA 1.647 53.573 52.037 -0.185 0.000 0.708 242 A CB 0.148 19.014 19.000 -0.222 0.000 0.805 242 A HN 0.623 nan 8.150 nan 0.000 0.460 243 N N -1.975 116.666 118.700 -0.098 0.000 2.266 243 N HA 0.157 4.897 4.740 0.000 0.000 0.217 243 N C 0.181 175.688 175.510 -0.005 0.000 1.211 243 N CA 0.037 53.064 53.050 -0.038 0.000 0.881 243 N CB 0.535 39.030 38.487 0.014 0.000 1.153 243 N HN 0.328 nan 8.380 nan 0.000 0.489 244 R N 0.061 120.547 120.500 -0.024 0.000 2.668 244 R HA 0.249 4.589 4.340 0.000 0.000 0.272 244 R C -1.572 174.686 176.300 -0.070 0.000 1.019 244 R CA -0.661 55.435 56.100 -0.006 0.000 0.894 244 R CB 0.984 31.311 30.300 0.044 0.000 1.228 244 R HN 0.038 nan 8.270 nan 0.000 0.460 245 D N 1.132 121.485 120.400 -0.078 0.000 2.399 245 D HA 0.125 4.765 4.640 0.000 0.000 0.241 245 D C -0.200 175.980 176.300 -0.200 0.000 1.133 245 D CA 0.732 54.594 54.000 -0.229 0.000 0.890 245 D CB 1.595 42.325 40.800 -0.117 0.000 1.201 245 D HN 0.381 nan 8.370 nan 0.000 0.432 246 T N -0.180 114.160 114.554 -0.356 0.000 2.864 246 T HA 0.573 4.923 4.350 0.000 0.000 0.299 246 T C -1.329 173.189 174.700 -0.302 0.000 1.166 246 T CA -1.001 60.952 62.100 -0.244 0.000 1.007 246 T CB 1.057 69.815 68.868 -0.183 0.000 1.219 246 T HN 0.508 nan 8.240 nan 0.000 0.506 247 R N 2.059 122.437 120.500 -0.204 0.000 2.629 247 R HA 0.409 4.750 4.340 0.000 0.000 0.275 247 R C -3.179 172.898 176.300 -0.372 0.000 1.719 247 R CA -1.814 54.192 56.100 -0.157 0.000 1.472 247 R CB 0.715 31.056 30.300 0.069 0.000 1.237 247 R HN 0.308 nan 8.270 nan 0.000 0.589 248 P HA 0.047 nan 4.420 nan 0.000 0.268 248 P C -1.079 175.529 177.300 -1.152 0.000 1.205 248 P CA 0.114 62.594 63.100 -1.033 0.000 0.771 248 P CB 0.485 31.444 31.700 -1.235 0.000 0.858 249 H N 1.500 120.061 119.070 -0.849 0.000 2.954 249 H HA 0.550 5.106 4.556 0.000 0.000 0.361 249 H C -1.855 173.385 175.328 -0.146 0.000 1.122 249 H CA -0.832 54.932 56.048 -0.473 0.000 1.217 249 H CB 0.835 30.531 29.762 -0.110 0.000 1.776 249 H HN 0.168 nan 8.280 nan 0.000 0.533 250 L N 6.440 127.410 121.223 -0.421 0.000 2.277 250 L HA 0.427 4.767 4.340 0.000 0.000 0.284 250 L C -0.898 175.836 176.870 -0.226 0.000 1.028 250 L CA -0.292 54.514 54.840 -0.057 0.000 0.835 250 L CB 0.257 42.343 42.059 0.045 0.000 1.215 250 L HN 0.638 nan 8.230 nan 0.000 0.425 251 I N 6.296 126.949 120.570 0.138 0.000 2.587 251 I HA 0.220 4.390 4.170 0.000 0.000 0.284 251 I C 1.428 177.617 176.117 0.120 0.000 1.134 251 I CA 0.807 62.238 61.300 0.218 0.000 1.410 251 I CB 0.089 38.251 38.000 0.270 0.000 1.392 251 I HN 0.921 nan 8.210 nan 0.000 0.545 252 G N 4.221 113.048 108.800 0.045 0.000 2.176 252 G HA2 -0.172 3.788 3.960 0.000 0.000 0.253 252 G HA3 -0.172 3.788 3.960 0.000 0.000 0.253 252 G C 0.314 175.275 174.900 0.102 0.000 0.979 252 G CA -0.112 44.993 45.100 0.007 0.000 0.641 252 G HN 0.997 nan 8.290 nan 0.000 0.530 253 G N -1.563 107.192 108.800 -0.076 0.000 3.222 253 G HA2 0.790 4.750 3.960 0.000 0.000 0.263 253 G HA3 0.790 4.750 3.960 0.000 0.000 0.263 253 G C -0.965 173.427 174.900 -0.847 0.000 1.312 253 G CA -0.274 44.594 45.100 -0.386 0.000 0.934 253 G HN 0.628 nan 8.290 nan 0.000 0.577 254 H N -2.577 116.075 119.070 -0.698 0.000 2.990 254 H HA 0.536 5.092 4.556 0.000 0.000 0.336 254 H C -0.003 175.158 175.328 -0.278 0.000 1.306 254 H CA -0.176 55.713 56.048 -0.264 0.000 1.118 254 H CB 1.765 31.479 29.762 -0.080 0.000 1.856 254 H HN 0.797 nan 8.280 nan 0.000 0.538 255 G N 0.349 109.134 108.800 -0.025 0.000 2.393 255 G HA2 0.118 4.078 3.960 0.000 0.000 0.311 255 G HA3 0.118 4.078 3.960 0.000 0.000 0.311 255 G C -0.158 174.597 174.900 -0.242 0.000 1.067 255 G CA -0.331 44.519 45.100 -0.418 0.000 1.000 255 G HN 0.585 nan 8.290 nan 0.000 0.422 256 D N 2.061 122.394 120.400 -0.111 0.000 2.097 256 D HA -0.050 4.590 4.640 0.000 0.000 0.195 256 D C -0.023 175.890 176.300 -0.645 0.000 0.989 256 D CA 1.242 55.068 54.000 -0.290 0.000 0.827 256 D CB 0.212 40.921 40.800 -0.151 0.000 0.966 256 D HN 0.582 nan 8.370 nan 0.000 0.456 257 W N -0.338 120.830 121.300 -0.220 0.000 2.830 257 W HA 0.473 5.133 4.660 0.000 0.000 0.335 257 W C -1.279 174.931 176.519 -0.514 0.000 1.043 257 W CA -0.745 56.363 57.345 -0.394 0.000 1.239 257 W CB 1.664 30.889 29.460 -0.392 0.000 1.378 257 W HN -0.459 nan 8.180 nan 0.000 0.456 258 V N 2.889 122.578 119.914 -0.374 0.000 2.531 258 V HA 0.387 4.507 4.120 0.000 0.000 0.301 258 V C -0.734 175.150 176.094 -0.351 0.000 1.034 258 V CA -0.906 61.158 62.300 -0.393 0.000 0.865 258 V CB 1.680 33.145 31.823 -0.595 0.000 0.995 258 V HN 0.534 nan 8.190 nan 0.000 0.424 259 W N 4.244 125.545 121.300 0.002 0.000 2.253 259 W HA 0.299 4.959 4.660 0.000 0.000 0.348 259 W C 1.218 177.728 176.519 -0.015 0.000 0.920 259 W CA -0.376 56.982 57.345 0.022 0.000 1.518 259 W CB 0.878 30.372 29.460 0.057 0.000 1.446 259 W HN 0.959 nan 8.180 nan 0.000 0.361 260 E N -0.141 120.153 120.200 0.156 0.000 2.152 260 E HA -0.175 4.175 4.350 0.000 0.000 0.192 260 E C 1.701 178.382 176.600 0.136 0.000 0.983 260 E CA 1.801 58.313 56.400 0.187 0.000 0.818 260 E CB -0.243 29.609 29.700 0.252 0.000 0.758 260 E HN 0.188 nan 8.360 nan 0.000 0.467 261 T N -3.104 111.512 114.554 0.104 0.000 3.113 261 T HA 0.266 4.616 4.350 0.000 0.000 0.256 261 T C 1.588 176.245 174.700 -0.071 0.000 1.131 261 T CA 0.337 62.457 62.100 0.034 0.000 1.074 261 T CB 0.181 69.075 68.868 0.043 0.000 0.944 261 T HN 0.485 nan 8.240 nan 0.000 0.516 262 G N 1.429 110.190 108.800 -0.065 0.000 2.143 262 G HA2 -0.198 3.762 3.960 0.000 0.000 0.249 262 G HA3 -0.198 3.762 3.960 0.000 0.000 0.249 262 G C -0.168 174.334 174.900 -0.663 0.000 0.981 262 G CA -0.101 44.815 45.100 -0.307 0.000 0.665 262 G HN 0.566 nan 8.290 nan 0.000 0.528 263 K N 0.135 120.296 120.400 -0.397 0.000 2.425 263 K HA 0.551 4.871 4.320 0.000 0.000 0.259 263 K C 0.362 176.831 176.600 -0.218 0.000 0.978 263 K CA -1.212 54.818 56.287 -0.429 0.000 0.883 263 K CB 0.758 33.134 32.500 -0.207 0.000 1.110 263 K HN -0.007 nan 8.250 nan 0.000 0.436 264 F N 0.798 120.602 119.950 -0.245 0.000 2.604 264 F HA -0.016 4.511 4.527 0.000 0.000 0.298 264 F C 1.887 177.663 175.800 -0.040 0.000 1.131 264 F CA 0.256 58.033 58.000 -0.370 0.000 1.457 264 F CB -0.545 38.167 39.000 -0.480 0.000 1.095 264 F HN 0.615 nan 8.300 nan 0.000 0.574 265 A N -0.827 122.093 122.820 0.165 0.000 2.167 265 A HA 0.010 4.330 4.320 0.000 0.000 0.214 265 A C 1.001 178.684 177.584 0.164 0.000 1.151 265 A CA 0.201 52.326 52.037 0.146 0.000 0.735 265 A CB -0.539 18.522 19.000 0.102 0.000 0.802 265 A HN 0.139 nan 8.150 nan 0.000 0.467 266 N N 1.380 120.213 118.700 0.221 0.000 2.498 266 N HA 0.319 5.059 4.740 0.000 0.000 0.287 266 N C -3.007 172.670 175.510 0.278 0.000 1.097 266 N CA -1.464 51.713 53.050 0.212 0.000 0.973 266 N CB 0.753 39.353 38.487 0.188 0.000 1.153 266 N HN 0.091 nan 8.380 nan 0.000 0.472 267 P HA 0.124 nan 4.420 nan 0.000 0.267 267 P C -2.406 174.854 177.300 -0.066 0.000 1.205 267 P CA -0.689 62.442 63.100 0.052 0.000 0.765 267 P CB -0.117 31.595 31.700 0.019 0.000 0.828 268 P HA 0.158 nan 4.420 nan 0.000 0.274 268 P C -0.344 176.877 177.300 -0.132 0.000 1.246 268 P CA -0.119 62.589 63.100 -0.654 0.000 0.795 268 P CB 0.948 31.831 31.700 -1.361 0.000 1.006 269 Q N 0.363 120.090 119.800 -0.121 0.000 2.214 269 Q HA 0.378 4.718 4.340 0.000 0.000 0.251 269 Q C 0.310 176.244 176.000 -0.110 0.000 0.936 269 Q CA -0.678 55.108 55.803 -0.029 0.000 0.894 269 Q CB 1.720 30.425 28.738 -0.056 0.000 1.252 269 Q HN 0.466 nan 8.270 nan 0.000 0.448 270 R N 0.219 120.558 120.500 -0.267 0.000 2.787 270 R HA 0.413 4.753 4.340 0.000 0.000 0.271 270 R C -0.755 175.313 176.300 -0.387 0.000 0.993 270 R CA -0.654 55.065 56.100 -0.635 0.000 0.993 270 R CB 0.987 30.554 30.300 -1.222 0.000 1.155 270 R HN 0.516 nan 8.270 nan 0.000 0.486 271 D N 0.144 120.303 120.400 -0.401 0.000 3.041 271 D HA -0.145 4.495 4.640 0.000 0.000 0.220 271 D C -0.359 175.894 176.300 -0.078 0.000 1.157 271 D CA 0.872 54.716 54.000 -0.260 0.000 0.876 271 D CB -1.009 39.634 40.800 -0.262 0.000 1.107 271 D HN 0.470 nan 8.370 nan 0.000 0.422 272 L N 1.073 122.272 121.223 -0.040 0.000 2.453 272 L HA 0.036 4.376 4.340 0.000 0.000 0.272 272 L C 2.225 179.276 176.870 0.302 0.000 1.182 272 L CA 0.327 55.242 54.840 0.125 0.000 0.858 272 L CB 0.513 42.658 42.059 0.143 0.000 1.120 272 L HN 0.144 nan 8.230 nan 0.000 0.474 273 E N 1.071 121.453 120.200 0.303 0.000 2.060 273 E HA 0.005 4.355 4.350 0.000 0.000 0.189 273 E C -0.159 176.670 176.600 0.383 0.000 0.974 273 E CA 0.524 57.112 56.400 0.313 0.000 0.808 273 E CB 0.254 30.097 29.700 0.238 0.000 0.768 273 E HN 0.588 nan 8.360 nan 0.000 0.453 274 T N 0.827 115.575 114.554 0.323 0.000 2.916 274 T HA 0.426 4.776 4.350 0.000 0.000 0.298 274 T C -1.393 173.485 174.700 0.296 0.000 1.031 274 T CA -0.877 61.321 62.100 0.162 0.000 0.993 274 T CB 1.049 69.913 68.868 -0.008 0.000 1.045 274 T HN 0.392 nan 8.240 nan 0.000 0.454 275 W N 1.712 123.065 121.300 0.089 0.000 3.075 275 W HA 0.885 5.545 4.660 0.000 0.000 0.334 275 W C -1.428 175.190 176.519 0.165 0.000 1.288 275 W CA -1.429 55.977 57.345 0.103 0.000 1.095 275 W CB 0.673 30.181 29.460 0.079 0.000 1.564 275 W HN 0.494 nan 8.180 nan 0.000 0.629 276 F N 2.509 122.575 119.950 0.193 0.000 2.579 276 F HA 0.465 4.992 4.527 0.000 0.000 0.325 276 F C -1.121 174.722 175.800 0.071 0.000 1.162 276 F CA -1.634 56.397 58.000 0.052 0.000 0.946 276 F CB 0.845 39.873 39.000 0.047 0.000 1.211 276 F HN 0.134 nan 8.300 nan 0.000 0.447 277 I N 6.136 126.429 120.570 -0.461 0.000 2.307 277 I HA 0.342 4.512 4.170 0.000 0.000 0.289 277 I C 0.228 175.956 176.117 -0.648 0.000 1.021 277 I CA -0.598 60.475 61.300 -0.378 0.000 1.224 277 I CB 0.988 38.844 38.000 -0.240 0.000 1.376 277 I HN 0.535 nan 8.210 nan 0.000 0.470 278 R N 3.444 123.678 120.500 -0.444 0.000 2.570 278 R HA 0.265 4.605 4.340 0.000 0.000 0.277 278 R C 0.907 177.100 176.300 -0.177 0.000 1.039 278 R CA -0.077 55.846 56.100 -0.295 0.000 1.065 278 R CB 0.256 30.533 30.300 -0.038 0.000 0.964 278 R HN 0.821 nan 8.270 nan 0.000 0.428 279 G N 0.805 109.524 108.800 -0.134 0.000 2.265 279 G HA2 0.297 4.257 3.960 0.000 0.000 0.240 279 G HA3 0.297 4.257 3.960 0.000 0.000 0.240 279 G C 0.842 175.734 174.900 -0.014 0.000 1.270 279 G CA 0.179 45.237 45.100 -0.070 0.000 0.901 279 G HN 0.840 nan 8.290 nan 0.000 0.507 280 G N 0.148 108.948 108.800 0.000 0.000 2.142 280 G HA2 0.126 4.086 3.960 0.000 0.000 0.225 280 G HA3 0.126 4.086 3.960 0.000 0.000 0.225 280 G C 0.363 175.368 174.900 0.176 0.000 1.015 280 G CA 0.804 45.977 45.100 0.123 0.000 0.716 280 G HN 2.236 nan 8.290 nan 0.000 0.508 281 S N -1.714 114.011 115.700 0.042 0.000 2.625 281 S HA 0.975 5.445 4.470 0.000 0.000 0.271 281 S C -0.459 174.116 174.600 -0.043 0.000 1.161 281 S CA 0.250 58.468 58.200 0.030 0.000 0.820 281 S CB 2.017 65.221 63.200 0.007 0.000 1.137 281 S HN 2.021 nan 8.310 nan 0.000 0.470 282 A N 0.089 122.870 122.820 -0.065 0.000 2.386 282 A HA 0.958 5.278 4.320 0.000 0.000 0.311 282 A C 0.146 177.688 177.584 -0.070 0.000 1.068 282 A CA -0.382 51.616 52.037 -0.065 0.000 0.743 282 A CB 1.233 20.181 19.000 -0.087 0.000 1.258 282 A HN 1.677 nan 8.150 nan 0.000 0.429 283 G N -0.567 108.248 108.800 0.025 0.000 2.714 283 G HA2 0.841 4.801 3.960 0.000 0.000 0.292 283 G HA3 0.841 4.801 3.960 0.000 0.000 0.292 283 G C -0.736 174.251 174.900 0.146 0.000 1.308 283 G CA -0.140 45.006 45.100 0.077 0.000 0.964 283 G HN 1.786 nan 8.290 nan 0.000 0.484 284 A N -1.022 121.921 122.820 0.205 0.000 2.455 284 A HA 0.914 5.234 4.320 0.000 0.000 0.300 284 A C -0.423 177.323 177.584 0.270 0.000 1.040 284 A CA -0.030 52.159 52.037 0.253 0.000 0.697 284 A CB 1.623 20.801 19.000 0.296 0.000 1.265 284 A HN 2.097 nan 8.150 nan 0.000 0.407 285 A N 1.910 124.819 122.820 0.149 0.000 2.386 285 A HA 0.775 5.095 4.320 0.000 0.000 0.311 285 A C -1.059 176.564 177.584 0.066 0.000 1.068 285 A CA -0.411 51.600 52.037 -0.044 0.000 0.743 285 A CB 0.959 19.704 19.000 -0.424 0.000 1.258 285 A HN 0.847 nan 8.150 nan 0.000 0.429 286 L N 1.907 123.187 121.223 0.096 0.000 2.309 286 L HA 0.585 4.925 4.340 0.000 0.000 0.282 286 L C -1.066 175.870 176.870 0.110 0.000 1.036 286 L CA -0.607 54.318 54.840 0.142 0.000 0.806 286 L CB 1.531 43.750 42.059 0.268 0.000 1.220 286 L HN 0.779 nan 8.230 nan 0.000 0.429 287 Y N 1.329 121.570 120.300 -0.099 0.000 2.441 287 Y HA 0.376 4.926 4.550 0.000 0.000 0.334 287 Y C -0.708 175.029 175.900 -0.272 0.000 1.061 287 Y CA -0.847 57.113 58.100 -0.232 0.000 1.032 287 Y CB 2.109 40.348 38.460 -0.369 0.000 1.266 287 Y HN 0.435 nan 8.280 nan 0.000 0.441 288 T N 7.288 121.321 114.554 -0.869 0.000 2.743 288 T HA 0.380 4.730 4.350 0.000 0.000 0.292 288 T C -0.691 173.384 174.700 -1.042 0.000 0.972 288 T CA -0.250 61.454 62.100 -0.660 0.000 0.967 288 T CB -0.288 68.395 68.868 -0.309 0.000 0.926 288 T HN 0.343 nan 8.240 nan 0.000 0.459 289 F N 2.606 122.262 119.950 -0.490 0.000 2.538 289 F HA 0.226 4.753 4.527 0.000 0.000 0.371 289 F C 1.605 177.316 175.800 -0.148 0.000 1.087 289 F CA 0.027 57.856 58.000 -0.284 0.000 1.250 289 F CB 0.750 39.688 39.000 -0.104 0.000 1.110 289 F HN 0.499 nan 8.300 nan 0.000 0.570 290 K N 0.881 121.355 120.400 0.123 0.000 2.412 290 K HA 0.162 4.482 4.320 0.000 0.000 0.202 290 K C -0.098 176.550 176.600 0.081 0.000 1.102 290 K CA 0.107 56.432 56.287 0.063 0.000 1.027 290 K CB 0.604 33.111 32.500 0.013 0.000 0.931 290 K HN 0.495 nan 8.250 nan 0.000 0.557 291 Q N 0.702 120.646 119.800 0.240 0.000 2.372 291 Q HA 0.358 4.698 4.340 0.000 0.000 0.273 291 Q C -2.710 173.526 176.000 0.393 0.000 1.078 291 Q CA -2.132 53.777 55.803 0.177 0.000 0.806 291 Q CB 2.290 31.062 28.738 0.056 0.000 1.332 291 Q HN -0.038 nan 8.270 nan 0.000 0.435 292 P HA 0.536 nan 4.420 nan 0.000 0.277 292 P C -0.089 177.443 177.300 0.387 0.000 1.271 292 P CA 0.188 63.489 63.100 0.336 0.000 0.795 292 P CB 0.979 32.842 31.700 0.271 0.000 1.101 293 G N -1.666 107.301 108.800 0.279 0.000 2.381 293 G HA2 0.046 4.006 3.960 0.000 0.000 0.672 293 G HA3 0.046 4.006 3.960 0.000 0.000 0.672 293 G C -1.475 173.542 174.900 0.195 0.000 1.324 293 G CA -0.720 44.486 45.100 0.176 0.000 0.975 293 G HN 0.387 nan 8.290 nan 0.000 0.593 294 V N 1.215 121.174 119.914 0.075 0.000 2.432 294 V HA 0.500 4.620 4.120 0.000 0.000 0.271 294 V C -0.221 175.914 176.094 0.069 0.000 1.046 294 V CA -0.304 62.035 62.300 0.066 0.000 0.945 294 V CB 0.277 32.048 31.823 -0.086 0.000 0.992 294 V HN 0.550 nan 8.190 nan 0.000 0.471 295 Y N 2.510 122.847 120.300 0.062 0.000 2.419 295 Y HA 0.696 5.247 4.550 0.000 0.000 0.328 295 Y C 0.534 176.534 175.900 0.166 0.000 1.162 295 Y CA -0.789 57.399 58.100 0.147 0.000 1.174 295 Y CB 1.520 40.136 38.460 0.260 0.000 1.228 295 Y HN 0.675 nan 8.280 nan 0.000 0.473 296 A N 2.374 125.408 122.820 0.355 0.000 2.317 296 A HA 0.544 4.864 4.320 0.000 0.000 0.327 296 A C -1.959 175.869 177.584 0.407 0.000 1.178 296 A CA -0.547 51.727 52.037 0.395 0.000 0.817 296 A CB 0.210 19.407 19.000 0.328 0.000 1.189 296 A HN 0.677 nan 8.150 nan 0.000 0.489 297 Y N 3.688 124.146 120.300 0.264 0.000 2.328 297 Y HA 0.598 5.148 4.550 0.000 0.000 0.337 297 Y C -0.986 175.088 175.900 0.291 0.000 0.966 297 Y CA -1.209 57.038 58.100 0.244 0.000 1.136 297 Y CB 1.181 39.790 38.460 0.249 0.000 1.170 297 Y HN 0.760 nan 8.280 nan 0.000 0.470 298 L N 2.974 124.059 121.223 -0.231 0.000 2.568 298 L HA 0.555 4.895 4.340 0.000 0.000 0.257 298 L C -1.140 175.596 176.870 -0.224 0.000 1.024 298 L CA -1.312 53.407 54.840 -0.202 0.000 0.854 298 L CB 1.162 43.028 42.059 -0.321 0.000 1.460 298 L HN 0.560 nan 8.230 nan 0.000 0.409 299 N N 0.515 119.128 118.700 -0.144 0.000 2.431 299 N HA 0.026 4.766 4.740 0.000 0.000 0.265 299 N C 0.147 175.564 175.510 -0.154 0.000 1.184 299 N CA 0.266 53.235 53.050 -0.134 0.000 0.943 299 N CB 0.179 38.621 38.487 -0.076 0.000 1.080 299 N HN 0.790 nan 8.380 nan 0.000 0.477 300 H N 3.113 122.081 119.070 -0.169 0.000 2.592 300 H HA 0.051 4.607 4.556 0.000 0.000 0.291 300 H C -0.331 174.944 175.328 -0.089 0.000 1.052 300 H CA -0.010 55.953 56.048 -0.142 0.000 1.175 300 H CB -0.140 29.506 29.762 -0.193 0.000 1.378 300 H HN 0.516 nan 8.280 nan 0.000 0.576 301 N N 1.416 120.123 118.700 0.012 0.000 2.415 301 N HA -0.011 4.729 4.740 0.000 0.000 0.246 301 N C 1.038 176.512 175.510 -0.061 0.000 1.078 301 N CA -0.151 52.903 53.050 0.006 0.000 0.942 301 N CB 0.534 39.024 38.487 0.005 0.000 1.140 301 N HN 0.329 nan 8.380 nan 0.000 0.501 302 L N 3.963 125.158 121.223 -0.046 0.000 2.217 302 L HA -0.044 4.296 4.340 0.000 0.000 0.211 302 L C 1.936 178.851 176.870 0.074 0.000 1.107 302 L CA 0.630 55.468 54.840 -0.003 0.000 0.783 302 L CB -0.110 41.966 42.059 0.029 0.000 0.919 302 L HN 0.570 nan 8.230 nan 0.000 0.442 303 I N -0.061 120.523 120.570 0.023 0.000 2.179 303 I HA -0.278 3.892 4.170 0.000 0.000 0.242 303 I C 2.395 178.492 176.117 -0.032 0.000 1.088 303 I CA 1.463 62.769 61.300 0.011 0.000 1.357 303 I CB -0.403 37.596 38.000 -0.002 0.000 1.051 303 I HN 0.256 nan 8.210 nan 0.000 0.409 304 E N 1.127 121.289 120.200 -0.063 0.000 2.110 304 E HA -0.217 4.133 4.350 0.000 0.000 0.193 304 E C 2.341 178.823 176.600 -0.196 0.000 0.988 304 E CA 1.335 57.672 56.400 -0.106 0.000 0.804 304 E CB -0.213 29.435 29.700 -0.085 0.000 0.745 304 E HN 0.558 nan 8.360 nan 0.000 0.458 305 A N 0.727 123.384 122.820 -0.271 0.000 1.841 305 A HA -0.116 4.204 4.320 0.000 0.000 0.214 305 A C 1.812 179.068 177.584 -0.547 0.000 1.195 305 A CA 1.190 52.910 52.037 -0.528 0.000 0.611 305 A CB -0.569 17.980 19.000 -0.752 0.000 0.835 305 A HN 0.165 nan 8.150 nan 0.000 0.443 306 F N -0.561 119.302 119.950 -0.145 0.000 2.446 306 F HA 0.121 4.648 4.527 0.000 0.000 0.292 306 F C 2.433 178.177 175.800 -0.094 0.000 1.096 306 F CA 0.897 58.830 58.000 -0.112 0.000 1.438 306 F CB 0.090 39.033 39.000 -0.095 0.000 1.107 306 F HN 0.123 nan 8.300 nan 0.000 0.546 307 E N 0.084 120.321 120.200 0.062 0.000 2.140 307 E HA 0.108 4.458 4.350 0.000 0.000 0.191 307 E C 2.156 178.726 176.600 -0.051 0.000 0.973 307 E CA 0.829 57.233 56.400 0.007 0.000 0.829 307 E CB -0.029 29.670 29.700 -0.001 0.000 0.781 307 E HN 0.358 nan 8.360 nan 0.000 0.466 308 L N -1.376 119.794 121.223 -0.089 0.000 2.556 308 L HA 0.302 4.642 4.340 0.000 0.000 0.226 308 L C 1.344 178.144 176.870 -0.115 0.000 1.089 308 L CA 0.591 55.361 54.840 -0.117 0.000 0.864 308 L CB 0.467 42.455 42.059 -0.117 0.000 1.067 308 L HN 0.235 nan 8.230 nan 0.000 0.477 309 G N 0.187 108.883 108.800 -0.173 0.000 2.205 309 G HA2 -0.181 3.779 3.960 0.000 0.000 0.180 309 G HA3 -0.181 3.779 3.960 0.000 0.000 0.180 309 G C 0.463 175.120 174.900 -0.405 0.000 1.004 309 G CA -0.138 44.833 45.100 -0.216 0.000 0.670 309 G HN 0.299 nan 8.290 nan 0.000 0.496 310 A N 0.231 122.754 122.820 -0.494 0.000 3.077 310 A HA 0.862 5.182 4.320 0.000 0.000 0.255 310 A C 0.728 177.549 177.584 -1.272 0.000 1.728 310 A CA 1.299 52.821 52.037 -0.858 0.000 1.383 310 A CB -0.794 17.956 19.000 -0.417 0.000 1.097 310 A HN 2.105 nan 8.150 nan 0.000 0.634 311 A N -0.111 121.933 122.820 -1.293 0.000 2.566 311 A HA 0.823 5.143 4.320 0.000 0.000 0.297 311 A C -0.094 177.230 177.584 -0.433 0.000 1.059 311 A CA 0.068 51.632 52.037 -0.788 0.000 0.691 311 A CB 0.965 19.571 19.000 -0.656 0.000 1.282 311 A HN 1.509 nan 8.150 nan 0.000 0.401 312 G N -0.263 108.535 108.800 -0.003 0.000 2.866 312 G HA2 0.694 4.655 3.960 0.000 0.000 0.289 312 G HA3 0.694 4.655 3.960 0.000 0.000 0.289 312 G C -1.380 173.640 174.900 0.200 0.000 1.396 312 G CA -0.539 44.612 45.100 0.087 0.000 0.848 312 G HN 0.845 nan 8.290 nan 0.000 0.515 313 H N -1.219 117.940 119.070 0.147 0.000 2.622 313 H HA 0.556 5.112 4.556 0.000 0.000 0.363 313 H C -0.709 174.678 175.328 0.097 0.000 1.151 313 H CA -0.707 55.424 56.048 0.138 0.000 1.184 313 H CB 2.687 32.508 29.762 0.098 0.000 1.643 313 H HN 0.196 nan 8.280 nan 0.000 0.531 314 I N 2.468 123.195 120.570 0.261 0.000 2.410 314 I HA 0.219 4.389 4.170 0.000 0.000 0.286 314 I C -0.501 175.667 176.117 0.086 0.000 1.009 314 I CA -0.604 60.755 61.300 0.097 0.000 1.111 314 I CB 1.739 39.773 38.000 0.056 0.000 1.262 314 I HN 0.303 nan 8.210 nan 0.000 0.443 315 K N 5.558 125.970 120.400 0.020 0.000 2.262 315 K HA 0.575 4.895 4.320 0.000 0.000 0.282 315 K C -1.137 175.430 176.600 -0.054 0.000 1.066 315 K CA -0.388 55.913 56.287 0.024 0.000 0.901 315 K CB 1.198 33.718 32.500 0.033 0.000 1.089 315 K HN 0.389 nan 8.250 nan 0.000 0.476 316 V N 4.604 124.501 119.914 -0.028 0.000 2.448 316 V HA 0.261 4.381 4.120 0.000 0.000 0.295 316 V C -0.229 175.874 176.094 0.014 0.000 1.025 316 V CA -0.952 61.277 62.300 -0.118 0.000 0.859 316 V CB 1.545 33.211 31.823 -0.262 0.000 0.988 316 V HN 0.737 nan 8.190 nan 0.000 0.431 317 E N 2.503 122.704 120.200 0.002 0.000 2.283 317 E HA 0.792 5.142 4.350 0.000 0.000 0.271 317 E C 0.428 177.068 176.600 0.066 0.000 1.031 317 E CA 0.180 56.607 56.400 0.044 0.000 0.868 317 E CB 2.170 31.890 29.700 0.033 0.000 1.094 317 E HN 1.011 nan 8.360 nan 0.000 0.401 318 G N -0.043 108.810 108.800 0.087 0.000 2.340 318 G HA2 -0.059 3.901 3.960 0.000 0.000 0.282 318 G HA3 -0.059 3.901 3.960 0.000 0.000 0.282 318 G C -1.255 173.719 174.900 0.123 0.000 1.312 318 G CA -0.619 44.537 45.100 0.093 0.000 0.942 318 G HN 0.334 nan 8.290 nan 0.000 0.495 319 K N 0.289 120.757 120.400 0.113 0.000 2.201 319 K HA 0.474 4.794 4.320 0.000 0.000 0.278 319 K C 0.122 176.823 176.600 0.169 0.000 1.027 319 K CA -0.516 55.853 56.287 0.136 0.000 0.909 319 K CB 0.783 33.337 32.500 0.091 0.000 1.062 319 K HN 0.805 nan 8.250 nan 0.000 0.465 320 W N 4.508 125.841 121.300 0.055 0.000 2.193 320 W HA 0.146 4.806 4.660 0.000 0.000 0.338 320 W C -0.067 176.485 176.519 0.055 0.000 1.310 320 W CA 0.187 57.567 57.345 0.058 0.000 1.243 320 W CB 0.526 30.013 29.460 0.045 0.000 1.165 320 W HN 0.665 nan 8.180 nan 0.000 0.566 321 N N 4.404 122.621 118.700 -0.806 0.000 2.564 321 N HA 0.038 4.778 4.740 0.000 0.000 0.248 321 N C 0.146 175.367 175.510 -0.482 0.000 0.986 321 N CA -0.166 52.601 53.050 -0.472 0.000 0.921 321 N CB 0.669 38.935 38.487 -0.369 0.000 1.136 321 N HN 0.312 nan 8.380 nan 0.000 0.509 322 D N 1.591 121.942 120.400 -0.082 0.000 2.312 322 D HA -0.115 4.525 4.640 0.000 0.000 0.211 322 D C 0.985 177.311 176.300 0.043 0.000 0.964 322 D CA 0.699 54.766 54.000 0.112 0.000 0.877 322 D CB 0.348 41.263 40.800 0.191 0.000 0.924 322 D HN 0.670 nan 8.370 nan 0.000 0.515 323 D N -0.300 120.088 120.400 -0.019 0.000 2.117 323 D HA -0.065 4.575 4.640 0.000 0.000 0.198 323 D C 2.138 178.422 176.300 -0.026 0.000 0.982 323 D CA 0.716 54.708 54.000 -0.014 0.000 0.828 323 D CB 0.058 40.843 40.800 -0.024 0.000 0.967 323 D HN 0.111 nan 8.370 nan 0.000 0.464 324 L N -0.981 120.191 121.223 -0.085 0.000 2.072 324 L HA 0.078 4.418 4.340 0.000 0.000 0.205 324 L C 1.073 177.927 176.870 -0.026 0.000 1.079 324 L CA 0.513 55.306 54.840 -0.078 0.000 0.752 324 L CB -0.077 41.895 42.059 -0.145 0.000 0.906 324 L HN 0.203 nan 8.230 nan 0.000 0.436 325 M N -0.502 119.089 119.600 -0.015 0.000 2.294 325 M HA 0.304 4.784 4.480 0.000 0.000 0.280 325 M C -1.663 174.858 176.300 0.369 0.000 1.085 325 M CA -0.480 54.924 55.300 0.173 0.000 0.969 325 M CB 2.064 34.817 32.600 0.255 0.000 1.770 325 M HN -0.218 nan 8.290 nan 0.000 0.485 326 K N 3.112 123.677 120.400 0.275 0.000 2.482 326 K HA 0.335 4.655 4.320 0.000 0.000 0.251 326 K C -1.363 175.329 176.600 0.152 0.000 0.936 326 K CA -0.524 55.919 56.287 0.259 0.000 0.791 326 K CB 2.442 35.050 32.500 0.181 0.000 1.213 326 K HN 0.837 nan 8.250 nan 0.000 0.428 327 Q N 5.620 125.479 119.800 0.097 0.000 2.324 327 Q HA 0.075 4.415 4.340 0.000 0.000 0.257 327 Q C 0.780 176.801 176.000 0.035 0.000 1.080 327 Q CA -0.250 55.575 55.803 0.036 0.000 0.907 327 Q CB 0.509 29.234 28.738 -0.022 0.000 1.274 327 Q HN 0.619 nan 8.270 nan 0.000 0.434 328 I N 2.361 122.953 120.570 0.038 0.000 2.277 328 I HA -0.074 4.096 4.170 0.000 0.000 0.243 328 I C 0.489 176.617 176.117 0.018 0.000 1.094 328 I CA 1.416 62.735 61.300 0.032 0.000 1.393 328 I CB -0.293 37.727 38.000 0.033 0.000 1.078 328 I HN 0.486 nan 8.210 nan 0.000 0.417 329 K N 1.225 121.632 120.400 0.012 0.000 2.507 329 K HA 0.552 4.872 4.320 0.000 0.000 0.252 329 K C -0.653 175.945 176.600 -0.003 0.000 0.943 329 K CA -0.401 55.889 56.287 0.004 0.000 0.808 329 K CB 2.733 35.236 32.500 0.005 0.000 1.142 329 K HN -0.021 nan 8.250 nan 0.000 0.426 330 A N 3.903 126.716 122.820 -0.010 0.000 2.406 330 A HA 0.369 4.689 4.320 0.000 0.000 0.243 330 A C -2.011 175.564 177.584 -0.015 0.000 1.082 330 A CA -0.869 51.156 52.037 -0.019 0.000 0.786 330 A CB -0.631 18.354 19.000 -0.025 0.000 1.029 330 A HN 0.391 nan 8.150 nan 0.000 0.495 331 P HA 0.306 nan 4.420 nan 0.000 0.258 331 P C -0.380 176.911 177.300 -0.015 0.000 1.172 331 P CA 1.139 64.229 63.100 -0.016 0.000 0.762 331 P CB 0.387 32.075 31.700 -0.021 0.000 0.764 332 A N 4.421 127.234 122.820 -0.012 0.000 2.609 332 A HA 0.672 4.992 4.320 0.000 0.000 0.291 332 A C -2.706 174.873 177.584 -0.009 0.000 1.096 332 A CA -1.283 50.748 52.037 -0.010 0.000 0.684 332 A CB -0.204 18.791 19.000 -0.008 0.000 1.282 332 A HN 0.339 nan 8.150 nan 0.000 0.412 333 P HA 0.277 nan 4.420 nan 0.000 0.264 333 P C -0.526 176.771 177.300 -0.006 0.000 1.183 333 P CA 0.222 63.318 63.100 -0.007 0.000 0.763 333 P CB 0.043 31.739 31.700 -0.006 0.000 0.807 334 I N 5.364 125.931 120.570 -0.006 0.000 2.662 334 I HA 0.021 4.191 4.170 0.000 0.000 0.285 334 I C -1.247 174.868 176.117 -0.004 0.000 1.161 334 I CA -1.362 59.935 61.300 -0.004 0.000 1.415 334 I CB -0.344 37.654 38.000 -0.005 0.000 1.385 334 I HN 0.317 nan 8.210 nan 0.000 0.552 335 P HA 0.114 nan 4.420 nan 0.000 0.268 335 P C -0.535 176.764 177.300 -0.002 0.000 1.204 335 P CA -0.354 62.745 63.100 -0.002 0.000 0.768 335 P CB 0.473 32.172 31.700 -0.001 0.000 0.842 336 R N 0.000 120.499 120.500 -0.002 0.000 2.786 336 R HA 0.000 4.340 4.340 0.000 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 -0.003 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535