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 1erz_1_B DATA FIRST_RESID 1 DATA SEQUENCE TRQMILAVGQ QGPIARAETR EQVVVRLLDM LTKAASRGAN FIVFPELALT DATA SEQUENCE TFFPRWHFTD EAELDSFYET EMPGPVVRPL FEKAAELGIG FNLGYAELVV DATA SEQUENCE EGGVKRRFNT SILVDKSGKI VGKYRKIHLP GHKEYEAYRP FQHLEKRYFE DATA SEQUENCE PGDLGFPVYD VDAAKMGMFI CNDRRWPEAW RVMGLRGAEI ICGGYNTPTH DATA SEQUENCE NPPVPQHDHL TSFHHLLSMQ AGSYQNGAWS AAAGKVGMEE NCMLLGHSCI DATA SEQUENCE VAPTGEIVAL TTTLEDEVIT AAVDLDRCRE LREHIFNFKQ HRQPQHYGLI DATA SEQUENCE AEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.006 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 2 R N 0.561 121.053 120.500 -0.013 0.000 3.770 2 R HA -0.130 4.211 4.340 0.000 0.000 0.305 2 R C -0.958 175.318 176.300 -0.040 0.000 1.184 2 R CA 0.933 57.021 56.100 -0.020 0.000 0.823 2 R CB -1.656 28.644 30.300 -0.000 0.000 1.285 2 R HN 0.531 nan 8.270 nan 0.000 0.499 3 Q N 0.195 119.966 119.800 -0.048 0.000 2.348 3 Q HA 0.783 5.123 4.340 0.000 0.000 0.271 3 Q C 0.036 175.982 176.000 -0.090 0.000 1.067 3 Q CA -0.340 55.419 55.803 -0.074 0.000 0.839 3 Q CB 1.913 30.624 28.738 -0.046 0.000 1.354 3 Q HN 0.331 nan 8.270 nan 0.000 0.447 4 M N -0.725 118.797 119.600 -0.130 0.000 2.949 4 M HA 0.590 5.070 4.480 0.000 0.000 0.270 4 M C -1.582 174.638 176.300 -0.133 0.000 1.221 4 M CA -0.799 54.432 55.300 -0.114 0.000 0.818 4 M CB 1.474 34.001 32.600 -0.121 0.000 1.635 4 M HN 0.453 nan 8.290 nan 0.000 0.492 5 I N 2.340 122.859 120.570 -0.086 0.000 2.410 5 I HA 0.451 4.621 4.170 0.000 0.000 0.286 5 I C -1.417 174.673 176.117 -0.046 0.000 1.009 5 I CA -0.901 60.354 61.300 -0.074 0.000 1.111 5 I CB 1.968 39.945 38.000 -0.038 0.000 1.262 5 I HN 0.568 nan 8.210 nan 0.000 0.443 6 L N 7.132 128.318 121.223 -0.061 0.000 2.307 6 L HA 0.840 5.180 4.340 0.000 0.000 0.282 6 L C -0.212 176.671 176.870 0.023 0.000 1.051 6 L CA 0.124 54.965 54.840 0.001 0.000 0.804 6 L CB 1.368 43.411 42.059 -0.027 0.000 1.197 6 L HN 0.680 nan 8.230 nan 0.000 0.431 7 A N 4.228 127.068 122.820 0.033 0.000 2.423 7 A HA 0.862 5.182 4.320 0.000 0.000 0.304 7 A C -1.518 176.055 177.584 -0.019 0.000 1.104 7 A CA -0.593 51.443 52.037 -0.002 0.000 0.757 7 A CB 1.831 20.804 19.000 -0.045 0.000 1.313 7 A HN 0.501 nan 8.150 nan 0.000 0.423 8 V N 0.433 120.342 119.914 -0.009 0.000 2.588 8 V HA 0.655 4.775 4.120 0.000 0.000 0.304 8 V C 0.511 176.595 176.094 -0.016 0.000 1.042 8 V CA -0.022 62.274 62.300 -0.007 0.000 0.877 8 V CB 2.060 33.932 31.823 0.083 0.000 0.996 8 V HN 1.268 nan 8.190 nan 0.000 0.425 9 G N 3.477 112.251 108.800 -0.043 0.000 3.102 9 G HA2 0.400 4.360 3.960 0.000 0.000 0.345 9 G HA3 0.400 4.360 3.960 0.000 0.000 0.345 9 G C -0.307 174.698 174.900 0.176 0.000 1.200 9 G CA -0.306 44.859 45.100 0.109 0.000 1.163 9 G HN 0.662 nan 8.290 nan 0.000 0.465 10 Q N 1.699 121.557 119.800 0.097 0.000 2.352 10 Q HA 0.210 4.550 4.340 0.000 0.000 0.260 10 Q C -0.333 175.691 176.000 0.040 0.000 0.976 10 Q CA 0.128 55.962 55.803 0.051 0.000 0.881 10 Q CB 0.838 29.602 28.738 0.044 0.000 1.235 10 Q HN 0.524 nan 8.270 nan 0.000 0.419 11 Q N 1.799 121.597 119.800 -0.003 0.000 2.282 11 Q HA 0.485 4.825 4.340 0.000 0.000 0.260 11 Q C -0.152 175.831 176.000 -0.029 0.000 0.964 11 Q CA -0.595 55.198 55.803 -0.017 0.000 0.880 11 Q CB 1.968 30.686 28.738 -0.034 0.000 1.286 11 Q HN 0.867 nan 8.270 nan 0.000 0.445 12 G N 2.318 111.108 108.800 -0.017 0.000 2.588 12 G HA2 0.336 4.296 3.960 0.000 0.000 0.278 12 G HA3 0.336 4.296 3.960 0.000 0.000 0.278 12 G C -2.465 172.426 174.900 -0.016 0.000 1.307 12 G CA -1.072 44.019 45.100 -0.015 0.000 1.016 12 G HN 0.340 nan 8.290 nan 0.000 0.503 13 P HA 0.143 nan 4.420 nan 0.000 0.268 13 P C -0.486 176.829 177.300 0.025 0.000 1.208 13 P CA 0.360 63.462 63.100 0.004 0.000 0.777 13 P CB 0.623 32.328 31.700 0.010 0.000 0.875 14 I N 1.280 121.880 120.570 0.051 0.000 2.410 14 I HA 0.403 4.573 4.170 0.000 0.000 0.286 14 I C 0.373 176.565 176.117 0.124 0.000 1.009 14 I CA -0.938 60.409 61.300 0.078 0.000 1.111 14 I CB 1.608 39.662 38.000 0.091 0.000 1.262 14 I HN 0.329 nan 8.210 nan 0.000 0.443 15 A N 5.056 127.947 122.820 0.118 0.000 2.386 15 A HA 0.267 4.587 4.320 0.000 0.000 0.248 15 A C 1.321 179.032 177.584 0.212 0.000 1.082 15 A CA -0.216 51.912 52.037 0.152 0.000 0.789 15 A CB 0.474 19.538 19.000 0.107 0.000 1.025 15 A HN 0.851 nan 8.150 nan 0.000 0.490 16 R N 1.191 121.853 120.500 0.269 0.000 2.117 16 R HA -0.168 4.172 4.340 0.000 0.000 0.243 16 R C 1.682 178.103 176.300 0.203 0.000 1.143 16 R CA 2.660 58.956 56.100 0.327 0.000 0.968 16 R CB -0.624 29.834 30.300 0.262 0.000 0.863 16 R HN 0.785 nan 8.270 nan 0.000 0.444 17 A N -0.351 122.543 122.820 0.124 0.000 2.238 17 A HA 0.095 4.415 4.320 0.000 0.000 0.210 17 A C 0.427 178.043 177.584 0.053 0.000 1.179 17 A CA -0.123 51.953 52.037 0.066 0.000 0.827 17 A CB -0.350 18.675 19.000 0.041 0.000 0.856 17 A HN 0.448 nan 8.150 nan 0.000 0.488 18 E N 1.754 121.999 120.200 0.076 0.000 2.366 18 E HA 0.227 4.577 4.350 0.000 0.000 0.266 18 E C 0.336 176.960 176.600 0.041 0.000 1.015 18 E CA 0.138 56.570 56.400 0.053 0.000 0.906 18 E CB 0.497 30.234 29.700 0.063 0.000 0.979 18 E HN 0.449 nan 8.360 nan 0.000 0.443 19 T N 1.838 116.400 114.554 0.013 0.000 2.882 19 T HA 0.232 4.582 4.350 0.000 0.000 0.287 19 T C 1.080 175.777 174.700 -0.005 0.000 1.014 19 T CA -0.585 61.512 62.100 -0.004 0.000 1.049 19 T CB 1.309 70.167 68.868 -0.017 0.000 1.001 19 T HN 0.570 nan 8.240 nan 0.000 0.525 20 R N 0.540 121.032 120.500 -0.014 0.000 2.120 20 R HA -0.099 4.241 4.340 0.000 0.000 0.234 20 R C 2.435 178.717 176.300 -0.031 0.000 1.123 20 R CA 1.767 57.857 56.100 -0.017 0.000 0.975 20 R CB -0.247 30.041 30.300 -0.020 0.000 0.866 20 R HN 0.792 nan 8.270 nan 0.000 0.446 21 E N 0.590 120.772 120.200 -0.029 0.000 2.077 21 E HA -0.216 4.134 4.350 0.000 0.000 0.193 21 E C 2.088 178.668 176.600 -0.034 0.000 0.989 21 E CA 1.157 57.538 56.400 -0.032 0.000 0.800 21 E CB 0.054 29.738 29.700 -0.027 0.000 0.746 21 E HN 0.396 nan 8.360 nan 0.000 0.452 22 Q N 0.066 119.849 119.800 -0.027 0.000 2.119 22 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 22 Q C 2.322 178.299 176.000 -0.039 0.000 0.972 22 Q CA 1.110 56.897 55.803 -0.026 0.000 0.847 22 Q CB 0.114 28.844 28.738 -0.012 0.000 0.903 22 Q HN 0.159 nan 8.270 nan 0.000 0.433 23 V N 0.153 120.042 119.914 -0.042 0.000 2.427 23 V HA -0.201 3.919 4.120 0.000 0.000 0.248 23 V C 2.170 178.193 176.094 -0.118 0.000 1.051 23 V CA 1.262 63.522 62.300 -0.067 0.000 1.048 23 V CB -0.334 31.458 31.823 -0.051 0.000 0.666 23 V HN 0.179 nan 8.190 nan 0.000 0.456 24 V N -0.302 119.547 119.914 -0.108 0.000 2.407 24 V HA -0.202 3.918 4.120 0.000 0.000 0.248 24 V C 2.425 178.445 176.094 -0.124 0.000 1.055 24 V CA 1.657 63.875 62.300 -0.137 0.000 1.049 24 V CB -0.284 31.484 31.823 -0.092 0.000 0.662 24 V HN 0.415 nan 8.190 nan 0.000 0.455 25 V N -0.031 119.833 119.914 -0.084 0.000 2.332 25 V HA -0.289 3.832 4.120 0.000 0.000 0.248 25 V C 2.578 178.627 176.094 -0.076 0.000 1.055 25 V CA 2.190 64.451 62.300 -0.065 0.000 1.038 25 V CB -0.746 31.052 31.823 -0.043 0.000 0.651 25 V HN 0.490 nan 8.190 nan 0.000 0.450 26 R N -0.486 119.962 120.500 -0.088 0.000 2.075 26 R HA -0.062 4.278 4.340 0.000 0.000 0.232 26 R C 2.288 178.508 176.300 -0.133 0.000 1.126 26 R CA 1.311 57.358 56.100 -0.088 0.000 0.963 26 R CB -0.393 29.858 30.300 -0.081 0.000 0.858 26 R HN 0.409 nan 8.270 nan 0.000 0.435 27 L N 0.489 121.566 121.223 -0.243 0.000 2.056 27 L HA -0.179 4.161 4.340 0.000 0.000 0.207 27 L C 2.344 179.082 176.870 -0.221 0.000 1.078 27 L CA 1.119 55.701 54.840 -0.431 0.000 0.749 27 L CB -0.390 41.228 42.059 -0.734 0.000 0.901 27 L HN 0.204 nan 8.230 nan 0.000 0.433 28 L N -0.304 120.824 121.223 -0.159 0.000 2.046 28 L HA -0.265 4.075 4.340 0.000 0.000 0.208 28 L C 2.250 179.103 176.870 -0.029 0.000 1.077 28 L CA 1.499 56.291 54.840 -0.079 0.000 0.747 28 L CB -0.473 41.547 42.059 -0.064 0.000 0.896 28 L HN 0.299 nan 8.230 nan 0.000 0.432 29 D N -0.189 120.193 120.400 -0.030 0.000 2.104 29 D HA -0.228 4.412 4.640 0.000 0.000 0.194 29 D C 2.320 178.631 176.300 0.018 0.000 0.994 29 D CA 1.516 55.512 54.000 -0.007 0.000 0.830 29 D CB 0.058 40.851 40.800 -0.011 0.000 0.959 29 D HN 0.163 nan 8.370 nan 0.000 0.452 30 M N -0.350 119.274 119.600 0.040 0.000 2.175 30 M HA -0.064 4.416 4.480 0.000 0.000 0.264 30 M C 2.355 178.711 176.300 0.094 0.000 1.063 30 M CA 0.716 56.070 55.300 0.089 0.000 1.119 30 M CB -0.232 32.472 32.600 0.174 0.000 1.377 30 M HN 0.170 nan 8.290 nan 0.000 0.415 31 L N -0.132 121.167 121.223 0.127 0.000 2.083 31 L HA -0.170 4.170 4.340 0.000 0.000 0.209 31 L C 2.237 179.121 176.870 0.025 0.000 1.083 31 L CA 1.368 56.253 54.840 0.076 0.000 0.752 31 L CB -0.280 41.834 42.059 0.090 0.000 0.899 31 L HN 0.224 nan 8.230 nan 0.000 0.433 32 T N -0.457 114.110 114.554 0.023 0.000 2.812 32 T HA -0.157 4.193 4.350 0.000 0.000 0.264 32 T C 1.856 176.563 174.700 0.012 0.000 1.042 32 T CA 1.399 63.507 62.100 0.013 0.000 1.140 32 T CB -0.043 68.830 68.868 0.009 0.000 0.870 32 T HN 0.312 nan 8.240 nan 0.000 0.445 33 K N 1.103 121.512 120.400 0.016 0.000 2.057 33 K HA 0.026 4.346 4.320 0.000 0.000 0.207 33 K C 2.666 179.272 176.600 0.010 0.000 1.049 33 K CA 1.175 57.471 56.287 0.014 0.000 0.931 33 K CB -0.280 32.232 32.500 0.020 0.000 0.714 33 K HN 0.261 nan 8.250 nan 0.000 0.440 34 A N 1.523 124.346 122.820 0.005 0.000 1.902 34 A HA -0.151 4.169 4.320 0.000 0.000 0.217 34 A C 2.371 179.951 177.584 -0.007 0.000 1.181 34 A CA 1.939 53.971 52.037 -0.009 0.000 0.623 34 A CB -0.738 18.239 19.000 -0.039 0.000 0.818 34 A HN 0.349 nan 8.150 nan 0.000 0.443 35 A N 0.349 123.166 122.820 -0.005 0.000 1.933 35 A HA -0.114 4.206 4.320 0.000 0.000 0.218 35 A C 2.490 180.076 177.584 0.003 0.000 1.175 35 A CA 2.383 54.420 52.037 -0.001 0.000 0.628 35 A CB -1.013 17.989 19.000 0.004 0.000 0.814 35 A HN 1.089 nan 8.150 nan 0.000 0.444 36 S N -0.374 115.329 115.700 0.005 0.000 2.442 36 S HA -0.113 4.357 4.470 0.000 0.000 0.236 36 S C 1.615 176.219 174.600 0.006 0.000 1.007 36 S CA 1.149 59.353 58.200 0.006 0.000 0.965 36 S CB -0.335 62.870 63.200 0.008 0.000 0.773 36 S HN 0.601 nan 8.310 nan 0.000 0.504 37 R N 0.578 121.081 120.500 0.005 0.000 2.388 37 R HA 0.330 4.670 4.340 0.000 0.000 0.247 37 R C 1.369 177.671 176.300 0.003 0.000 0.931 37 R CA 0.376 56.480 56.100 0.006 0.000 1.082 37 R CB -0.006 30.299 30.300 0.008 0.000 1.135 37 R HN 0.577 nan 8.270 nan 0.000 0.525 38 G N 0.368 109.168 108.800 0.001 0.000 2.157 38 G HA2 -0.322 3.638 3.960 0.000 0.000 0.248 38 G HA3 -0.322 3.638 3.960 0.000 0.000 0.248 38 G C 0.278 175.176 174.900 -0.004 0.000 0.979 38 G CA 0.012 45.111 45.100 -0.002 0.000 0.650 38 G HN 0.499 nan 8.290 nan 0.000 0.529 39 A N -0.339 122.478 122.820 -0.005 0.000 2.445 39 A HA 0.632 4.952 4.320 0.000 0.000 0.242 39 A C 0.903 178.490 177.584 0.005 0.000 1.075 39 A CA 0.955 52.989 52.037 -0.004 0.000 0.777 39 A CB 0.177 19.169 19.000 -0.013 0.000 1.013 39 A HN 0.539 nan 8.150 nan 0.000 0.493 40 N N -0.670 118.045 118.700 0.026 0.000 2.197 40 N HA 0.320 5.060 4.740 0.000 0.000 0.201 40 N C -0.913 174.675 175.510 0.130 0.000 1.148 40 N CA 0.199 53.280 53.050 0.051 0.000 0.883 40 N CB 0.710 39.220 38.487 0.038 0.000 1.012 40 N HN 0.571 nan 8.380 nan 0.000 0.507 41 F N 0.725 120.634 119.950 -0.067 0.000 2.650 41 F HA 0.504 5.031 4.527 0.000 0.000 0.310 41 F C -1.997 173.737 175.800 -0.109 0.000 1.112 41 F CA -1.129 56.824 58.000 -0.078 0.000 0.986 41 F CB 1.575 40.525 39.000 -0.084 0.000 1.285 41 F HN -0.264 nan 8.300 nan 0.000 0.440 42 I N 6.091 126.276 120.570 -0.643 0.000 2.533 42 I HA 0.619 4.790 4.170 0.000 0.000 0.290 42 I C -1.614 174.075 176.117 -0.714 0.000 1.056 42 I CA -0.824 60.153 61.300 -0.537 0.000 1.057 42 I CB 1.745 39.383 38.000 -0.604 0.000 1.240 42 I HN 0.362 nan 8.210 nan 0.000 0.423 43 V N 7.982 127.673 119.914 -0.371 0.000 2.407 43 V HA 0.391 4.511 4.120 0.000 0.000 0.278 43 V C -0.190 175.733 176.094 -0.285 0.000 1.037 43 V CA -0.087 62.087 62.300 -0.210 0.000 0.900 43 V CB 0.982 32.829 31.823 0.040 0.000 0.983 43 V HN 0.500 nan 8.190 nan 0.000 0.459 44 F N 5.036 124.982 119.950 -0.005 0.000 2.509 44 F HA 0.551 5.078 4.527 0.000 0.000 0.334 44 F C -1.900 173.890 175.800 -0.018 0.000 1.060 44 F CA -2.573 55.406 58.000 -0.034 0.000 0.997 44 F CB 1.687 40.642 39.000 -0.074 0.000 1.271 44 F HN 0.324 nan 8.300 nan 0.000 0.488 45 P HA 0.019 nan 4.420 nan 0.000 0.275 45 P C -1.179 176.170 177.300 0.081 0.000 1.266 45 P CA -0.486 62.645 63.100 0.052 0.000 0.793 45 P CB 0.430 32.111 31.700 -0.032 0.000 1.074 46 E N 1.502 121.737 120.200 0.058 0.000 2.373 46 E HA 0.066 4.416 4.350 0.000 0.000 0.267 46 E C -0.171 176.493 176.600 0.106 0.000 1.032 46 E CA -0.334 56.120 56.400 0.090 0.000 0.889 46 E CB -0.227 29.541 29.700 0.114 0.000 0.984 46 E HN 0.343 nan 8.360 nan 0.000 0.425 47 L N 2.667 123.964 121.223 0.123 0.000 3.879 47 L HA -0.303 4.037 4.340 0.000 0.000 0.481 47 L C 0.868 177.834 176.870 0.160 0.000 1.232 47 L CA 0.379 55.320 54.840 0.167 0.000 0.736 47 L CB -1.465 40.706 42.059 0.187 0.000 1.511 47 L HN 0.679 nan 8.230 nan 0.000 0.830 48 A N -0.072 122.827 122.820 0.133 0.000 2.235 48 A HA 0.239 4.559 4.320 0.000 0.000 0.208 48 A C 1.703 179.310 177.584 0.039 0.000 1.172 48 A CA 0.665 52.739 52.037 0.061 0.000 0.786 48 A CB -0.045 18.961 19.000 0.011 0.000 0.804 48 A HN 0.627 nan 8.150 nan 0.000 0.479 49 L N -0.428 120.859 121.223 0.106 0.000 2.616 49 L HA 0.164 4.504 4.340 0.000 0.000 0.229 49 L C 0.974 177.922 176.870 0.129 0.000 1.110 49 L CA 0.672 55.562 54.840 0.082 0.000 0.884 49 L CB 0.094 42.208 42.059 0.092 0.000 1.115 49 L HN 0.513 nan 8.230 nan 0.000 0.481 50 T N -5.784 108.890 114.554 0.201 0.000 2.754 50 T HA 0.245 4.595 4.350 0.000 0.000 0.296 50 T C -0.207 174.672 174.700 0.298 0.000 1.205 50 T CA -0.510 61.765 62.100 0.292 0.000 1.009 50 T CB 2.064 71.224 68.868 0.487 0.000 1.368 50 T HN -0.204 nan 8.240 nan 0.000 0.509 51 T N 0.238 115.014 114.554 0.371 0.000 2.860 51 T HA 0.365 4.715 4.350 0.000 0.000 0.299 51 T C -0.506 174.344 174.700 0.250 0.000 1.045 51 T CA -0.485 61.797 62.100 0.303 0.000 1.071 51 T CB -0.297 68.806 68.868 0.393 0.000 0.985 51 T HN 0.482 nan 8.240 nan 0.000 0.537 52 F N 6.383 126.297 119.950 -0.060 0.000 2.662 52 F HA 0.216 4.743 4.527 0.000 0.000 0.343 52 F C 0.849 176.426 175.800 -0.372 0.000 1.302 52 F CA -1.580 56.283 58.000 -0.228 0.000 1.142 52 F CB -0.960 37.884 39.000 -0.261 0.000 1.524 52 F HN 0.641 nan 8.300 nan 0.000 0.668 53 F N 3.257 122.885 119.950 -0.537 0.000 2.333 53 F HA 0.110 4.637 4.527 0.000 0.000 0.300 53 F C -1.317 174.287 175.800 -0.327 0.000 1.083 53 F CA -0.228 57.470 58.000 -0.503 0.000 1.395 53 F CB -2.309 36.075 39.000 -1.028 0.000 1.056 53 F HN 0.190 nan 8.300 nan 0.000 0.529 54 P HA -0.125 nan 4.420 nan 0.000 0.236 54 P C 0.869 178.108 177.300 -0.102 0.000 1.172 54 P CA 1.230 64.095 63.100 -0.392 0.000 0.759 54 P CB -0.255 30.988 31.700 -0.761 0.000 0.843 55 R N -2.407 117.925 120.500 -0.281 0.000 2.276 55 R HA 0.008 4.348 4.340 0.000 0.000 0.203 55 R C 0.283 176.527 176.300 -0.093 0.000 1.017 55 R CA 0.386 56.376 56.100 -0.183 0.000 1.010 55 R CB -0.196 29.825 30.300 -0.466 0.000 0.900 55 R HN 0.103 nan 8.270 nan 0.000 0.469 56 W N 0.746 122.228 121.300 0.304 0.000 2.706 56 W HA 0.269 4.930 4.660 0.000 0.000 0.346 56 W C -0.596 176.163 176.519 0.399 0.000 1.071 56 W CA -1.689 55.796 57.345 0.233 0.000 1.206 56 W CB 0.757 30.172 29.460 -0.075 0.000 1.413 56 W HN -0.028 nan 8.180 nan 0.000 0.542 57 H N 1.164 120.495 119.070 0.435 0.000 2.552 57 H HA 0.391 4.947 4.556 0.000 0.000 0.311 57 H C -1.252 174.207 175.328 0.219 0.000 1.071 57 H CA -0.219 56.083 56.048 0.422 0.000 1.307 57 H CB 0.239 30.187 29.762 0.309 0.000 1.416 57 H HN 0.034 nan 8.280 nan 0.000 0.464 58 F N 2.577 122.471 119.950 -0.094 0.000 2.422 58 F HA 0.218 4.745 4.527 0.000 0.000 0.333 58 F C 1.538 177.155 175.800 -0.306 0.000 1.095 58 F CA -0.179 57.727 58.000 -0.156 0.000 1.038 58 F CB 2.094 41.020 39.000 -0.124 0.000 1.156 58 F HN 0.704 nan 8.300 nan 0.000 0.483 59 T N -3.215 111.322 114.554 -0.027 0.000 2.969 59 T HA 0.116 4.466 4.350 0.000 0.000 0.250 59 T C -0.021 174.690 174.700 0.018 0.000 1.021 59 T CA -0.039 62.043 62.100 -0.030 0.000 1.003 59 T CB -0.131 68.725 68.868 -0.020 0.000 1.040 59 T HN 0.391 nan 8.240 nan 0.000 0.492 60 D N 1.280 121.714 120.400 0.057 0.000 2.329 60 D HA 0.264 4.904 4.640 0.000 0.000 0.232 60 D C 1.021 177.338 176.300 0.029 0.000 1.088 60 D CA -0.456 53.567 54.000 0.039 0.000 0.835 60 D CB 1.570 42.395 40.800 0.040 0.000 1.078 60 D HN 0.237 nan 8.370 nan 0.000 0.495 61 E N 3.097 123.282 120.200 -0.025 0.000 2.110 61 E HA -0.223 4.127 4.350 0.000 0.000 0.193 61 E C 1.672 178.207 176.600 -0.107 0.000 0.988 61 E CA 1.105 57.454 56.400 -0.084 0.000 0.804 61 E CB 0.097 29.745 29.700 -0.087 0.000 0.745 61 E HN 0.609 nan 8.360 nan 0.000 0.458 62 A N 1.103 123.881 122.820 -0.070 0.000 1.902 62 A HA -0.262 4.059 4.320 0.000 0.000 0.217 62 A C 2.057 179.595 177.584 -0.077 0.000 1.181 62 A CA 1.775 53.766 52.037 -0.077 0.000 0.623 62 A CB -0.591 18.375 19.000 -0.055 0.000 0.818 62 A HN 0.457 nan 8.150 nan 0.000 0.443 63 E N -0.626 119.562 120.200 -0.019 0.000 2.072 63 E HA -0.189 4.161 4.350 0.000 0.000 0.191 63 E C 1.899 178.491 176.600 -0.012 0.000 0.985 63 E CA 1.282 57.712 56.400 0.049 0.000 0.801 63 E CB -0.207 29.625 29.700 0.220 0.000 0.750 63 E HN 0.444 nan 8.360 nan 0.000 0.452 64 L N 1.602 122.705 121.223 -0.199 0.000 2.017 64 L HA -0.168 4.173 4.340 0.000 0.000 0.208 64 L C 1.543 178.239 176.870 -0.291 0.000 1.073 64 L CA 2.092 56.576 54.840 -0.594 0.000 0.745 64 L CB -0.514 41.128 42.059 -0.695 0.000 0.894 64 L HN 0.074 nan 8.230 nan 0.000 0.432 65 D N -0.592 119.658 120.400 -0.250 0.000 2.182 65 D HA -0.176 4.464 4.640 0.000 0.000 0.201 65 D C 2.432 178.697 176.300 -0.057 0.000 0.986 65 D CA 1.420 55.300 54.000 -0.199 0.000 0.847 65 D CB -0.239 40.438 40.800 -0.204 0.000 0.942 65 D HN 0.610 nan 8.370 nan 0.000 0.467 66 S N -0.394 115.214 115.700 -0.155 0.000 2.440 66 S HA -0.161 4.310 4.470 0.000 0.000 0.238 66 S C 1.695 176.089 174.600 -0.342 0.000 1.010 66 S CA 0.535 58.578 58.200 -0.263 0.000 0.972 66 S CB -0.748 62.218 63.200 -0.390 0.000 0.774 66 S HN 0.212 nan 8.310 nan 0.000 0.501 67 F N 0.478 120.289 119.950 -0.233 0.000 2.797 67 F HA 0.383 4.910 4.527 0.000 0.000 0.302 67 F C 0.361 175.996 175.800 -0.275 0.000 1.130 67 F CA -0.519 57.260 58.000 -0.368 0.000 1.387 67 F CB -0.182 38.184 39.000 -1.055 0.000 1.107 67 F HN 0.128 nan 8.300 nan 0.000 0.577 68 Y N 0.217 120.490 120.300 -0.045 0.000 2.453 68 Y HA 0.420 4.971 4.550 0.000 0.000 0.326 68 Y C 0.404 176.360 175.900 0.092 0.000 1.186 68 Y CA -1.682 56.466 58.100 0.080 0.000 1.200 68 Y CB 0.636 39.119 38.460 0.038 0.000 1.247 68 Y HN -0.205 nan 8.280 nan 0.000 0.482 69 E N 0.331 120.735 120.200 0.340 0.000 2.175 69 E HA 0.221 4.571 4.350 0.000 0.000 0.278 69 E C 0.302 177.031 176.600 0.215 0.000 0.969 69 E CA -0.158 56.376 56.400 0.222 0.000 0.796 69 E CB 1.408 31.227 29.700 0.200 0.000 1.104 69 E HN 0.766 nan 8.360 nan 0.000 0.395 70 T N -1.165 113.456 114.554 0.113 0.000 3.040 70 T HA 0.223 4.573 4.350 0.000 0.000 0.250 70 T C 0.360 175.097 174.700 0.061 0.000 1.058 70 T CA -0.000 62.153 62.100 0.089 0.000 0.988 70 T CB 0.518 69.411 68.868 0.042 0.000 0.993 70 T HN 0.301 nan 8.240 nan 0.000 0.519 71 E N 0.306 120.524 120.200 0.030 0.000 2.408 71 E HA 0.661 5.011 4.350 0.000 0.000 0.275 71 E C -1.748 174.808 176.600 -0.073 0.000 0.935 71 E CA -1.051 55.340 56.400 -0.016 0.000 0.775 71 E CB 2.279 31.952 29.700 -0.045 0.000 1.277 71 E HN 0.098 nan 8.360 nan 0.000 0.455 72 M N 2.839 122.372 119.600 -0.111 0.000 2.272 72 M HA 0.289 4.769 4.480 0.000 0.000 0.240 72 M C -2.939 173.197 176.300 -0.272 0.000 0.991 72 M CA -1.614 53.563 55.300 -0.205 0.000 1.008 72 M CB 1.534 34.007 32.600 -0.211 0.000 2.221 72 M HN 0.236 nan 8.290 nan 0.000 0.469 73 P HA 0.661 nan 4.420 nan 0.000 0.284 73 P C -0.180 176.963 177.300 -0.263 0.000 1.258 73 P CA -0.282 62.547 63.100 -0.452 0.000 0.824 73 P CB 1.548 32.715 31.700 -0.888 0.000 1.038 74 G N 1.288 109.988 108.800 -0.167 0.000 2.537 74 G HA2 0.365 4.325 3.960 0.000 0.000 0.297 74 G HA3 0.365 4.325 3.960 0.000 0.000 0.297 74 G C -1.830 173.013 174.900 -0.096 0.000 1.310 74 G CA -1.308 43.726 45.100 -0.110 0.000 1.027 74 G HN 0.230 nan 8.290 nan 0.000 0.505 75 P HA -0.091 nan 4.420 nan 0.000 0.218 75 P C 1.967 179.243 177.300 -0.040 0.000 1.148 75 P CA 0.407 63.476 63.100 -0.053 0.000 0.822 75 P CB 0.161 31.835 31.700 -0.043 0.000 0.784 76 V N -0.619 119.271 119.914 -0.039 0.000 2.453 76 V HA -0.120 4.000 4.120 0.000 0.000 0.247 76 V C 1.866 177.948 176.094 -0.020 0.000 1.048 76 V CA 1.721 64.003 62.300 -0.030 0.000 1.049 76 V CB -0.545 31.258 31.823 -0.033 0.000 0.672 76 V HN -0.092 nan 8.190 nan 0.000 0.457 77 V N 0.271 120.175 119.914 -0.016 0.000 3.235 77 V HA 0.037 4.157 4.120 0.000 0.000 0.259 77 V C 2.423 178.589 176.094 0.121 0.000 1.133 77 V CA 1.224 63.546 62.300 0.037 0.000 1.128 77 V CB -0.563 31.291 31.823 0.052 0.000 0.757 77 V HN 0.555 nan 8.190 nan 0.000 0.469 78 R N 1.864 122.378 120.500 0.024 0.000 2.119 78 R HA -0.180 4.160 4.340 0.000 0.000 0.246 78 R C -0.343 176.043 176.300 0.144 0.000 1.146 78 R CA 2.345 58.461 56.100 0.026 0.000 0.962 78 R CB -1.758 28.517 30.300 -0.041 0.000 0.863 78 R HN 0.362 nan 8.270 nan 0.000 0.442 79 P HA -0.157 nan 4.420 nan 0.000 0.217 79 P C 1.111 178.468 177.300 0.094 0.000 1.148 79 P CA 0.985 64.128 63.100 0.071 0.000 0.828 79 P CB -0.084 31.630 31.700 0.023 0.000 0.783 80 L N -1.934 119.352 121.223 0.105 0.000 2.056 80 L HA -0.092 4.249 4.340 0.000 0.000 0.207 80 L C 2.015 178.960 176.870 0.124 0.000 1.078 80 L CA 1.828 56.667 54.840 -0.001 0.000 0.749 80 L CB -1.246 40.694 42.059 -0.198 0.000 0.901 80 L HN -0.148 nan 8.230 nan 0.000 0.433 81 F N 0.251 120.290 119.950 0.150 0.000 2.186 81 F HA -0.134 4.393 4.527 0.000 0.000 0.299 81 F C 2.435 178.317 175.800 0.136 0.000 1.090 81 F CA 1.480 59.623 58.000 0.239 0.000 1.307 81 F CB -0.611 38.484 39.000 0.157 0.000 1.019 81 F HN 0.185 nan 8.300 nan 0.000 0.489 82 E N -0.095 120.266 120.200 0.269 0.000 2.072 82 E HA -0.236 4.114 4.350 0.000 0.000 0.191 82 E C 2.032 178.699 176.600 0.110 0.000 0.985 82 E CA 1.187 57.678 56.400 0.152 0.000 0.801 82 E CB -0.164 29.598 29.700 0.102 0.000 0.750 82 E HN 0.085 nan 8.360 nan 0.000 0.452 83 K N 1.337 121.795 120.400 0.097 0.000 2.097 83 K HA -0.059 4.261 4.320 0.000 0.000 0.205 83 K C 1.852 178.496 176.600 0.072 0.000 1.050 83 K CA 1.298 57.623 56.287 0.063 0.000 0.938 83 K CB -0.380 32.141 32.500 0.035 0.000 0.718 83 K HN 0.097 nan 8.250 nan 0.000 0.442 84 A N 0.556 123.444 122.820 0.112 0.000 1.908 84 A HA -0.079 4.241 4.320 0.000 0.000 0.218 84 A C 2.381 180.013 177.584 0.079 0.000 1.181 84 A CA 2.140 54.251 52.037 0.124 0.000 0.627 84 A CB -1.088 18.063 19.000 0.252 0.000 0.818 84 A HN 0.410 nan 8.150 nan 0.000 0.445 85 A N -0.583 122.290 122.820 0.087 0.000 1.898 85 A HA -0.154 4.166 4.320 0.000 0.000 0.216 85 A C 2.045 179.658 177.584 0.048 0.000 1.181 85 A CA 1.720 53.794 52.037 0.063 0.000 0.620 85 A CB -0.530 18.515 19.000 0.076 0.000 0.819 85 A HN 0.672 nan 8.150 nan 0.000 0.442 86 E N -0.054 120.176 120.200 0.050 0.000 2.038 86 E HA -0.163 4.187 4.350 0.000 0.000 0.195 86 E C 1.598 178.215 176.600 0.029 0.000 1.000 86 E CA 1.328 57.750 56.400 0.037 0.000 0.803 86 E CB -0.182 29.540 29.700 0.035 0.000 0.750 86 E HN 0.620 nan 8.360 nan 0.000 0.448 87 L N -0.444 120.797 121.223 0.031 0.000 2.591 87 L HA 0.195 4.535 4.340 0.000 0.000 0.228 87 L C 1.169 178.052 176.870 0.021 0.000 1.133 87 L CA 0.305 55.158 54.840 0.023 0.000 0.880 87 L CB 0.101 42.173 42.059 0.021 0.000 1.033 87 L HN 0.372 nan 8.230 nan 0.000 0.450 88 G N 1.985 110.800 108.800 0.025 0.000 2.272 88 G HA2 -0.301 3.659 3.960 0.000 0.000 0.280 88 G HA3 -0.301 3.659 3.960 0.000 0.000 0.280 88 G C -0.200 174.714 174.900 0.023 0.000 1.067 88 G CA 0.344 45.458 45.100 0.023 0.000 0.902 88 G HN 0.381 nan 8.290 nan 0.000 0.500 89 I N 0.721 121.303 120.570 0.021 0.000 2.468 89 I HA 0.653 4.823 4.170 0.000 0.000 0.285 89 I C 0.706 176.809 176.117 -0.024 0.000 1.039 89 I CA -0.424 60.879 61.300 0.005 0.000 1.074 89 I CB 0.998 38.991 38.000 -0.011 0.000 1.228 89 I HN 0.212 nan 8.210 nan 0.000 0.436 90 G N 5.724 114.492 108.800 -0.053 0.000 2.580 90 G HA2 0.561 4.521 3.960 0.000 0.000 0.278 90 G HA3 0.561 4.521 3.960 0.000 0.000 0.278 90 G C -1.042 173.395 174.900 -0.773 0.000 1.212 90 G CA -0.338 44.625 45.100 -0.229 0.000 0.939 90 G HN 0.681 nan 8.290 nan 0.000 0.513 91 F N -2.323 117.044 119.950 -0.972 0.000 2.713 91 F HA 0.545 5.072 4.527 0.000 0.000 0.311 91 F C -1.117 174.325 175.800 -0.598 0.000 1.141 91 F CA -1.725 55.557 58.000 -1.196 0.000 0.939 91 F CB 1.719 40.347 39.000 -0.620 0.000 1.325 91 F HN 0.512 nan 8.300 nan 0.000 0.453 92 N N 1.605 120.266 118.700 -0.065 0.000 2.479 92 N HA 0.585 5.325 4.740 0.000 0.000 0.261 92 N C -2.144 173.569 175.510 0.338 0.000 0.979 92 N CA -0.610 52.569 53.050 0.215 0.000 0.930 92 N CB 1.419 40.054 38.487 0.247 0.000 1.172 92 N HN 0.804 nan 8.380 nan 0.000 0.499 93 L N 3.473 124.956 121.223 0.434 0.000 2.341 93 L HA 0.729 5.069 4.340 0.000 0.000 0.278 93 L C -0.078 177.020 176.870 0.381 0.000 1.005 93 L CA -0.347 54.750 54.840 0.429 0.000 0.818 93 L CB 1.547 43.880 42.059 0.455 0.000 1.259 93 L HN 0.546 nan 8.230 nan 0.000 0.418 94 G N 3.615 112.595 108.800 0.300 0.000 2.371 94 G HA2 0.595 4.555 3.960 0.000 0.000 0.326 94 G HA3 0.595 4.555 3.960 0.000 0.000 0.326 94 G C -1.714 173.382 174.900 0.327 0.000 1.127 94 G CA -0.263 44.975 45.100 0.231 0.000 0.885 94 G HN 0.813 nan 8.290 nan 0.000 0.477 95 Y N -1.389 118.977 120.300 0.110 0.000 2.713 95 Y HA 0.729 5.279 4.550 0.000 0.000 0.335 95 Y C -0.309 175.671 175.900 0.133 0.000 1.222 95 Y CA -1.734 56.440 58.100 0.124 0.000 1.061 95 Y CB 0.917 39.457 38.460 0.134 0.000 1.314 95 Y HN 0.828 nan 8.280 nan 0.000 0.453 96 A N 1.542 124.515 122.820 0.256 0.000 2.320 96 A HA 0.488 4.808 4.320 0.000 0.000 0.287 96 A C -0.503 177.306 177.584 0.374 0.000 1.181 96 A CA -0.408 51.750 52.037 0.202 0.000 0.831 96 A CB 0.488 19.459 19.000 -0.048 0.000 1.102 96 A HN 0.721 nan 8.150 nan 0.000 0.513 97 E N 2.289 122.727 120.200 0.396 0.000 2.166 97 E HA 0.525 4.875 4.350 0.000 0.000 0.275 97 E C -1.794 175.115 176.600 0.514 0.000 0.941 97 E CA -0.672 56.008 56.400 0.467 0.000 0.784 97 E CB 1.204 31.082 29.700 0.297 0.000 1.115 97 E HN 0.543 nan 8.360 nan 0.000 0.399 98 L N 5.954 127.402 121.223 0.374 0.000 2.343 98 L HA 0.553 4.893 4.340 0.000 0.000 0.278 98 L C -1.814 175.128 176.870 0.120 0.000 0.996 98 L CA -0.734 54.196 54.840 0.150 0.000 0.831 98 L CB 1.602 43.661 42.059 -0.000 0.000 1.232 98 L HN 0.394 nan 8.230 nan 0.000 0.413 99 V N 6.064 126.031 119.914 0.089 0.000 2.760 99 V HA 0.628 4.748 4.120 0.000 0.000 0.309 99 V C -1.234 174.881 176.094 0.035 0.000 1.077 99 V CA -0.488 61.866 62.300 0.090 0.000 0.910 99 V CB 2.571 34.494 31.823 0.167 0.000 1.008 99 V HN 0.493 nan 8.190 nan 0.000 0.424 100 V N 6.686 126.612 119.914 0.020 0.000 2.364 100 V HA 0.565 4.685 4.120 0.000 0.000 0.272 100 V C -0.143 175.961 176.094 0.017 0.000 1.036 100 V CA -0.328 61.971 62.300 -0.001 0.000 0.880 100 V CB 1.192 33.006 31.823 -0.014 0.000 0.991 100 V HN 0.945 nan 8.190 nan 0.000 0.460 101 E N 3.160 123.370 120.200 0.016 0.000 2.246 101 E HA 0.520 4.870 4.350 0.000 0.000 0.266 101 E C 0.617 177.224 176.600 0.013 0.000 0.880 101 E CA -0.498 55.917 56.400 0.026 0.000 0.762 101 E CB 1.942 31.673 29.700 0.051 0.000 1.180 101 E HN 0.909 nan 8.360 nan 0.000 0.416 102 G N 2.216 111.022 108.800 0.010 0.000 2.356 102 G HA2 -0.246 3.714 3.960 0.000 0.000 0.296 102 G HA3 -0.246 3.714 3.960 0.000 0.000 0.296 102 G C 0.914 175.812 174.900 -0.002 0.000 1.022 102 G CA 0.806 45.909 45.100 0.005 0.000 0.961 102 G HN 1.217 nan 8.290 nan 0.000 0.510 103 G N -3.373 105.423 108.800 -0.007 0.000 2.162 103 G HA2 -0.018 3.942 3.960 0.000 0.000 0.260 103 G HA3 -0.018 3.942 3.960 0.000 0.000 0.260 103 G C 0.329 175.216 174.900 -0.022 0.000 0.976 103 G CA 0.615 45.707 45.100 -0.014 0.000 0.655 103 G HN 1.702 nan 8.290 nan 0.000 0.533 104 V N 0.513 120.414 119.914 -0.023 0.000 2.495 104 V HA 0.454 4.574 4.120 0.000 0.000 0.298 104 V C 0.387 176.449 176.094 -0.054 0.000 1.031 104 V CA -0.963 61.315 62.300 -0.038 0.000 0.871 104 V CB 1.853 33.656 31.823 -0.033 0.000 0.988 104 V HN 0.248 nan 8.190 nan 0.000 0.432 105 K N 5.095 125.447 120.400 -0.080 0.000 2.250 105 K HA 0.390 4.710 4.320 0.000 0.000 0.285 105 K C -0.173 176.336 176.600 -0.152 0.000 1.097 105 K CA -0.259 55.962 56.287 -0.110 0.000 0.913 105 K CB 0.546 32.965 32.500 -0.135 0.000 1.179 105 K HN 0.536 nan 8.250 nan 0.000 0.462 106 R N 2.934 123.341 120.500 -0.155 0.000 2.308 106 R HA 0.284 4.624 4.340 0.000 0.000 0.305 106 R C -0.139 175.948 176.300 -0.355 0.000 1.053 106 R CA -0.450 55.471 56.100 -0.297 0.000 0.957 106 R CB 1.073 31.209 30.300 -0.274 0.000 1.022 106 R HN 0.336 nan 8.270 nan 0.000 0.461 107 R N 3.009 123.245 120.500 -0.440 0.000 2.393 107 R HA 0.401 4.741 4.340 0.000 0.000 0.315 107 R C -0.988 175.242 176.300 -0.116 0.000 0.952 107 R CA -0.394 55.626 56.100 -0.133 0.000 0.842 107 R CB 1.259 31.543 30.300 -0.027 0.000 1.163 107 R HN 0.417 nan 8.270 nan 0.000 0.450 108 F N 0.638 120.833 119.950 0.408 0.000 2.577 108 F HA 0.322 4.850 4.527 0.000 0.000 0.318 108 F C 0.418 176.204 175.800 -0.024 0.000 1.065 108 F CA -1.149 56.962 58.000 0.185 0.000 0.929 108 F CB 1.812 40.804 39.000 -0.014 0.000 1.237 108 F HN 0.333 nan 8.300 nan 0.000 0.468 109 N N 1.603 120.095 118.700 -0.346 0.000 2.462 109 N HA 0.283 5.023 4.740 0.000 0.000 0.242 109 N C -1.201 174.083 175.510 -0.376 0.000 1.010 109 N CA 0.136 52.719 53.050 -0.777 0.000 0.939 109 N CB 0.916 38.740 38.487 -1.104 0.000 1.127 109 N HN 0.617 nan 8.380 nan 0.000 0.509 110 T N 1.073 115.404 114.554 -0.372 0.000 2.932 110 T HA 0.623 4.974 4.350 0.000 0.000 0.289 110 T C -0.449 174.045 174.700 -0.343 0.000 1.039 110 T CA -0.682 61.163 62.100 -0.424 0.000 1.024 110 T CB 1.240 69.748 68.868 -0.600 0.000 1.090 110 T HN 0.537 nan 8.240 nan 0.000 0.496 111 S N 0.967 116.585 115.700 -0.136 0.000 2.540 111 S HA 0.814 5.285 4.470 0.000 0.000 0.275 111 S C -0.893 173.794 174.600 0.145 0.000 1.123 111 S CA -1.020 57.222 58.200 0.070 0.000 0.907 111 S CB 0.900 64.178 63.200 0.130 0.000 1.081 111 S HN 0.860 nan 8.310 nan 0.000 0.476 112 I N -0.491 120.219 120.570 0.233 0.000 2.689 112 I HA 0.665 4.835 4.170 0.000 0.000 0.299 112 I C -1.441 174.734 176.117 0.097 0.000 1.059 112 I CA -1.510 59.892 61.300 0.169 0.000 1.055 112 I CB 1.747 39.901 38.000 0.257 0.000 1.243 112 I HN 0.581 nan 8.210 nan 0.000 0.425 113 L N 5.261 126.477 121.223 -0.012 0.000 2.282 113 L HA 0.630 4.971 4.340 0.000 0.000 0.288 113 L C -0.695 176.091 176.870 -0.140 0.000 1.033 113 L CA -0.961 53.873 54.840 -0.010 0.000 0.807 113 L CB 1.809 43.854 42.059 -0.023 0.000 1.209 113 L HN 0.415 nan 8.230 nan 0.000 0.423 114 V N 1.882 121.604 119.914 -0.320 0.000 2.448 114 V HA 0.247 4.367 4.120 0.000 0.000 0.295 114 V C -0.305 175.609 176.094 -0.300 0.000 1.025 114 V CA -0.887 61.114 62.300 -0.499 0.000 0.859 114 V CB 1.857 32.885 31.823 -1.325 0.000 0.988 114 V HN 0.803 nan 8.190 nan 0.000 0.431 115 D N 4.044 124.363 120.400 -0.136 0.000 2.447 115 D HA 0.107 4.748 4.640 0.000 0.000 0.265 115 D C 1.001 177.274 176.300 -0.045 0.000 1.250 115 D CA -0.694 53.290 54.000 -0.026 0.000 1.046 115 D CB 0.625 41.421 40.800 -0.006 0.000 1.095 115 D HN 0.591 nan 8.370 nan 0.000 0.555 116 K N -1.005 119.402 120.400 0.013 0.000 2.555 116 K HA 0.034 4.354 4.320 0.000 0.000 0.193 116 K C 0.590 177.197 176.600 0.011 0.000 1.032 116 K CA 0.333 56.628 56.287 0.014 0.000 1.004 116 K CB -0.137 32.383 32.500 0.032 0.000 0.804 116 K HN 0.132 nan 8.250 nan 0.000 0.496 117 S N 0.155 115.858 115.700 0.006 0.000 2.539 117 S HA 0.203 4.674 4.470 0.000 0.000 0.221 117 S C 0.971 175.591 174.600 0.034 0.000 0.987 117 S CA 0.140 58.352 58.200 0.020 0.000 0.929 117 S CB 0.863 64.073 63.200 0.017 0.000 0.832 117 S HN 0.696 nan 8.310 nan 0.000 0.492 118 G N 2.288 111.096 108.800 0.015 0.000 2.136 118 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 118 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 118 G C -0.048 174.921 174.900 0.115 0.000 0.989 118 G CA 0.253 45.393 45.100 0.067 0.000 0.682 118 G HN 0.483 nan 8.290 nan 0.000 0.522 119 K N 0.420 120.842 120.400 0.035 0.000 2.156 119 K HA 0.647 4.967 4.320 0.000 0.000 0.271 119 K C 0.571 177.175 176.600 0.008 0.000 0.995 119 K CA -1.072 55.242 56.287 0.044 0.000 0.890 119 K CB 0.532 33.043 32.500 0.019 0.000 1.073 119 K HN 0.164 nan 8.250 nan 0.000 0.454 120 I N 5.353 125.952 120.570 0.048 0.000 2.436 120 I HA -0.038 4.132 4.170 0.000 0.000 0.289 120 I C 1.059 177.143 176.117 -0.055 0.000 1.083 120 I CA -0.228 61.078 61.300 0.011 0.000 1.372 120 I CB 0.959 38.999 38.000 0.067 0.000 1.408 120 I HN 0.510 nan 8.210 nan 0.000 0.516 121 V N 2.629 122.469 119.914 -0.123 0.000 3.528 121 V HA 0.623 4.743 4.120 0.000 0.000 0.294 121 V C 0.536 176.373 176.094 -0.429 0.000 1.404 121 V CA 0.049 62.252 62.300 -0.163 0.000 1.065 121 V CB -0.062 31.704 31.823 -0.096 0.000 0.904 121 V HN 0.846 nan 8.190 nan 0.000 0.435 122 G N 0.036 108.506 108.800 -0.551 0.000 2.473 122 G HA2 0.497 4.458 3.960 0.000 0.000 0.298 122 G HA3 0.497 4.458 3.960 0.000 0.000 0.298 122 G C -1.867 172.717 174.900 -0.527 0.000 1.575 122 G CA -0.683 43.699 45.100 -1.197 0.000 0.846 122 G HN 0.288 nan 8.290 nan 0.000 0.585 123 K N -0.252 119.979 120.400 -0.282 0.000 2.435 123 K HA 0.757 5.077 4.320 0.000 0.000 0.251 123 K C -2.043 174.672 176.600 0.191 0.000 0.954 123 K CA -1.051 55.240 56.287 0.008 0.000 0.820 123 K CB 2.612 35.116 32.500 0.007 0.000 1.292 123 K HN 0.646 nan 8.250 nan 0.000 0.436 124 Y N 1.567 121.868 120.300 0.000 0.000 2.534 124 Y HA 0.491 5.041 4.550 0.000 0.000 0.345 124 Y C -1.702 174.128 175.900 -0.117 0.000 1.031 124 Y CA -0.795 57.293 58.100 -0.021 0.000 1.022 124 Y CB 1.844 40.330 38.460 0.044 0.000 1.292 124 Y HN 0.594 nan 8.280 nan 0.000 0.459 125 R N 4.101 123.895 120.500 -1.177 0.000 2.513 125 R HA 0.328 4.668 4.340 0.000 0.000 0.301 125 R C -1.104 174.479 176.300 -1.195 0.000 0.968 125 R CA -1.196 54.332 56.100 -0.953 0.000 0.872 125 R CB 1.885 31.712 30.300 -0.788 0.000 1.177 125 R HN 0.638 nan 8.270 nan 0.000 0.444 126 K N 3.219 123.200 120.400 -0.698 0.000 2.440 126 K HA -0.085 4.236 4.320 0.000 0.000 0.275 126 K C 0.523 177.005 176.600 -0.197 0.000 1.082 126 K CA 0.457 56.571 56.287 -0.289 0.000 1.135 126 K CB 0.394 32.830 32.500 -0.107 0.000 0.864 126 K HN 0.598 nan 8.250 nan 0.000 0.479 127 I N 2.965 123.482 120.570 -0.087 0.000 2.731 127 I HA -0.084 4.086 4.170 0.000 0.000 0.260 127 I C 0.180 176.130 176.117 -0.277 0.000 1.138 127 I CA 0.196 61.358 61.300 -0.231 0.000 1.461 127 I CB 0.040 37.808 38.000 -0.386 0.000 1.128 127 I HN 0.603 nan 8.210 nan 0.000 0.438 128 H N 2.291 121.395 119.070 0.056 0.000 2.818 128 H HA 0.397 4.953 4.556 0.000 0.000 0.269 128 H C -0.575 174.800 175.328 0.078 0.000 1.277 128 H CA -0.236 55.791 56.048 -0.034 0.000 1.290 128 H CB 0.200 29.864 29.762 -0.163 0.000 1.479 128 H HN 0.066 nan 8.280 nan 0.000 0.507 129 L N 6.117 127.412 121.223 0.119 0.000 2.278 129 L HA 0.294 4.634 4.340 0.000 0.000 0.287 129 L C -1.905 175.035 176.870 0.118 0.000 1.072 129 L CA -1.898 53.018 54.840 0.127 0.000 0.819 129 L CB 0.682 42.802 42.059 0.102 0.000 1.176 129 L HN 0.437 nan 8.230 nan 0.000 0.435 130 P HA 0.441 nan 4.420 nan 0.000 0.282 130 P C 0.281 177.435 177.300 -0.242 0.000 1.287 130 P CA 0.175 63.303 63.100 0.047 0.000 0.792 130 P CB 1.620 33.425 31.700 0.176 0.000 1.163 131 G N -0.064 108.612 108.800 -0.208 0.000 2.488 131 G HA2 -0.096 3.864 3.960 0.000 0.000 0.237 131 G HA3 -0.096 3.864 3.960 0.000 0.000 0.237 131 G C -0.723 174.222 174.900 0.075 0.000 1.209 131 G CA 0.292 45.278 45.100 -0.190 0.000 0.929 131 G HN 1.104 nan 8.290 nan 0.000 0.578 132 H N -2.047 116.974 119.070 -0.081 0.000 2.943 132 H HA 0.856 5.413 4.556 0.000 0.000 0.323 132 H C 0.759 176.060 175.328 -0.045 0.000 1.296 132 H CA -0.503 55.528 56.048 -0.029 0.000 1.155 132 H CB 1.589 31.352 29.762 0.002 0.000 1.882 132 H HN 0.494 nan 8.280 nan 0.000 0.553 133 K N -0.691 119.725 120.400 0.027 0.000 2.313 133 K HA 0.128 4.449 4.320 0.000 0.000 0.197 133 K C -0.257 176.361 176.600 0.029 0.000 1.061 133 K CA 0.277 56.543 56.287 -0.035 0.000 0.980 133 K CB 0.607 33.116 32.500 0.014 0.000 0.888 133 K HN 0.528 nan 8.250 nan 0.000 0.502 134 E N 0.410 120.706 120.200 0.160 0.000 2.221 134 E HA 0.079 4.429 4.350 0.000 0.000 0.268 134 E C -1.081 175.699 176.600 0.300 0.000 0.933 134 E CA -0.849 55.668 56.400 0.194 0.000 0.809 134 E CB 1.066 30.854 29.700 0.147 0.000 1.190 134 E HN -0.011 nan 8.360 nan 0.000 0.406 135 Y N 1.644 121.985 120.300 0.068 0.000 2.717 135 Y HA -0.080 4.471 4.550 0.000 0.000 0.330 135 Y C -0.123 175.807 175.900 0.051 0.000 1.217 135 Y CA 0.773 58.888 58.100 0.025 0.000 1.506 135 Y CB 0.472 38.760 38.460 -0.287 0.000 1.268 135 Y HN 0.299 nan 8.280 nan 0.000 0.561 136 E N 5.596 125.425 120.200 -0.619 0.000 2.186 136 E HA 0.390 4.741 4.350 0.000 0.000 0.255 136 E C 0.251 176.425 176.600 -0.711 0.000 0.881 136 E CA -0.156 55.955 56.400 -0.482 0.000 0.752 136 E CB 1.527 30.999 29.700 -0.379 0.000 1.176 136 E HN 0.880 nan 8.360 nan 0.000 0.421 137 A N 3.190 125.752 122.820 -0.430 0.000 1.948 137 A HA -0.258 4.062 4.320 0.000 0.000 0.220 137 A C 1.879 179.390 177.584 -0.123 0.000 1.177 137 A CA 1.637 53.553 52.037 -0.201 0.000 0.636 137 A CB -0.818 18.236 19.000 0.090 0.000 0.815 137 A HN 0.789 nan 8.150 nan 0.000 0.449 138 Y N 0.016 120.211 120.300 -0.174 0.000 2.574 138 Y HA 0.122 4.672 4.550 0.000 0.000 0.294 138 Y C 0.790 176.599 175.900 -0.152 0.000 1.142 138 Y CA 0.069 58.091 58.100 -0.130 0.000 1.314 138 Y CB -0.436 37.952 38.460 -0.120 0.000 0.991 138 Y HN 0.167 nan 8.280 nan 0.000 0.555 139 R N 2.709 122.672 120.500 -0.894 0.000 2.357 139 R HA 0.166 4.506 4.340 0.000 0.000 0.296 139 R C -1.602 174.447 176.300 -0.418 0.000 1.052 139 R CA -1.553 54.051 56.100 -0.827 0.000 0.988 139 R CB 0.417 30.200 30.300 -0.862 0.000 1.025 139 R HN 0.126 nan 8.270 nan 0.000 0.469 140 P HA -0.102 nan 4.420 nan 0.000 0.221 140 P C -0.384 176.924 177.300 0.014 0.000 1.150 140 P CA 1.200 64.218 63.100 -0.136 0.000 0.800 140 P CB 0.175 31.818 31.700 -0.095 0.000 0.787 141 F N -2.509 117.447 119.950 0.009 0.000 2.641 141 F HA 0.587 5.114 4.527 0.000 0.000 0.308 141 F C -0.507 175.313 175.800 0.033 0.000 1.105 141 F CA -1.713 56.309 58.000 0.037 0.000 0.964 141 F CB 0.364 39.380 39.000 0.027 0.000 1.294 141 F HN -0.380 nan 8.300 nan 0.000 0.442 142 Q N 1.278 121.281 119.800 0.338 0.000 2.318 142 Q HA 0.254 4.594 4.340 0.000 0.000 0.222 142 Q C -0.991 175.287 176.000 0.463 0.000 1.003 142 Q CA -0.244 55.771 55.803 0.353 0.000 0.936 142 Q CB 1.125 30.063 28.738 0.333 0.000 1.204 142 Q HN 1.058 nan 8.270 nan 0.000 0.524 143 H N 0.450 119.701 119.070 0.301 0.000 2.600 143 H HA 0.276 4.832 4.556 0.000 0.000 0.224 143 H C -0.448 174.748 175.328 -0.219 0.000 1.413 143 H CA -0.104 56.054 56.048 0.182 0.000 1.401 143 H CB -0.136 29.814 29.762 0.314 0.000 1.772 143 H HN 0.372 nan 8.280 nan 0.000 0.528 144 L N 2.410 123.486 121.223 -0.245 0.000 2.922 144 L HA 0.084 4.424 4.340 0.000 0.000 0.244 144 L C 1.507 178.085 176.870 -0.485 0.000 1.324 144 L CA 0.188 54.675 54.840 -0.588 0.000 1.172 144 L CB -0.141 41.487 42.059 -0.719 0.000 1.545 144 L HN 0.584 nan 8.230 nan 0.000 0.438 145 E N 0.372 120.457 120.200 -0.193 0.000 2.153 145 E HA -0.203 4.147 4.350 0.000 0.000 0.194 145 E C 1.638 178.269 176.600 0.051 0.000 0.988 145 E CA 1.000 57.439 56.400 0.065 0.000 0.811 145 E CB 0.140 29.973 29.700 0.223 0.000 0.746 145 E HN 0.510 nan 8.360 nan 0.000 0.466 146 K N 0.360 120.711 120.400 -0.082 0.000 2.288 146 K HA -0.082 4.238 4.320 0.000 0.000 0.201 146 K C 2.136 178.694 176.600 -0.070 0.000 1.048 146 K CA 0.485 56.753 56.287 -0.033 0.000 0.956 146 K CB 0.053 32.530 32.500 -0.038 0.000 0.746 146 K HN -0.033 nan 8.250 nan 0.000 0.461 147 R N -0.129 120.242 120.500 -0.215 0.000 2.140 147 R HA -0.004 4.336 4.340 0.000 0.000 0.213 147 R C 1.185 177.432 176.300 -0.089 0.000 1.059 147 R CA 0.789 56.757 56.100 -0.220 0.000 1.000 147 R CB 0.221 30.271 30.300 -0.416 0.000 0.910 147 R HN 0.273 nan 8.270 nan 0.000 0.455 148 Y N -1.087 119.115 120.300 -0.165 0.000 2.457 148 Y HA 0.225 4.775 4.550 0.000 0.000 0.263 148 Y C -0.189 175.379 175.900 -0.552 0.000 1.164 148 Y CA -0.654 57.232 58.100 -0.357 0.000 1.274 148 Y CB 0.570 38.753 38.460 -0.463 0.000 1.097 148 Y HN -0.106 nan 8.280 nan 0.000 0.523 149 F N 0.108 120.162 119.950 0.174 0.000 2.626 149 F HA 0.310 4.837 4.527 0.000 0.000 0.311 149 F C -0.529 175.271 175.800 -0.001 0.000 1.088 149 F CA -1.477 56.577 58.000 0.089 0.000 0.949 149 F CB 1.722 40.789 39.000 0.112 0.000 1.322 149 F HN -0.198 nan 8.300 nan 0.000 0.461 150 E N 0.734 121.019 120.200 0.142 0.000 2.244 150 E HA 0.599 4.950 4.350 0.000 0.000 0.266 150 E C -3.042 173.638 176.600 0.134 0.000 0.914 150 E CA -2.538 53.895 56.400 0.054 0.000 0.794 150 E CB 1.822 31.480 29.700 -0.071 0.000 1.210 150 E HN 0.097 nan 8.360 nan 0.000 0.414 151 P HA 0.023 nan 4.420 nan 0.000 0.265 151 P C 0.075 177.434 177.300 0.098 0.000 1.187 151 P CA 0.362 63.486 63.100 0.040 0.000 0.766 151 P CB 0.482 32.162 31.700 -0.033 0.000 0.820 152 G N 2.313 111.080 108.800 -0.055 0.000 2.562 152 G HA2 0.084 4.045 3.960 0.000 0.000 0.233 152 G HA3 0.084 4.045 3.960 0.000 0.000 0.233 152 G C 0.251 175.028 174.900 -0.205 0.000 1.266 152 G CA -0.292 44.674 45.100 -0.222 0.000 0.852 152 G HN 0.615 nan 8.290 nan 0.000 0.581 153 D N 0.624 120.852 120.400 -0.285 0.000 2.538 153 D HA 0.048 4.688 4.640 0.000 0.000 0.231 153 D C 1.166 177.346 176.300 -0.199 0.000 1.229 153 D CA -0.169 53.725 54.000 -0.177 0.000 0.828 153 D CB -0.003 40.756 40.800 -0.068 0.000 1.035 153 D HN 0.340 nan 8.370 nan 0.000 0.495 154 L N -0.388 120.687 121.223 -0.247 0.000 2.858 154 L HA 0.415 4.755 4.340 0.000 0.000 0.251 154 L C 1.306 178.103 176.870 -0.123 0.000 1.149 154 L CA 0.081 54.830 54.840 -0.153 0.000 0.955 154 L CB 0.381 42.367 42.059 -0.122 0.000 1.289 154 L HN 0.268 nan 8.230 nan 0.000 0.542 155 G N 1.082 109.745 108.800 -0.227 0.000 2.598 155 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 155 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 155 G C -0.444 174.250 174.900 -0.344 0.000 1.302 155 G CA -0.261 44.656 45.100 -0.304 0.000 0.903 155 G HN 0.089 nan 8.290 nan 0.000 0.575 156 F N 2.695 122.690 119.950 0.076 0.000 2.371 156 F HA 0.444 4.971 4.527 0.000 0.000 0.343 156 F C -1.425 174.333 175.800 -0.070 0.000 1.150 156 F CA -1.262 56.741 58.000 0.005 0.000 1.220 156 F CB 1.678 40.659 39.000 -0.032 0.000 1.475 156 F HN 0.313 nan 8.300 nan 0.000 0.521 157 P HA 0.261 nan 4.420 nan 0.000 0.276 157 P C -0.690 176.437 177.300 -0.288 0.000 1.244 157 P CA -0.231 62.745 63.100 -0.208 0.000 0.801 157 P CB 2.547 34.017 31.700 -0.384 0.000 1.006 158 V N 2.409 122.093 119.914 -0.383 0.000 2.487 158 V HA 0.358 4.478 4.120 0.000 0.000 0.298 158 V C -0.576 175.300 176.094 -0.363 0.000 1.028 158 V CA -0.400 61.752 62.300 -0.246 0.000 0.860 158 V CB 1.026 32.787 31.823 -0.104 0.000 0.991 158 V HN 0.452 nan 8.190 nan 0.000 0.427 159 Y N 1.053 121.344 120.300 -0.014 0.000 2.549 159 Y HA 0.548 5.098 4.550 0.000 0.000 0.339 159 Y C 0.007 175.887 175.900 -0.034 0.000 1.053 159 Y CA -1.200 56.891 58.100 -0.016 0.000 1.105 159 Y CB 1.329 39.782 38.460 -0.012 0.000 1.258 159 Y HN 0.503 nan 8.280 nan 0.000 0.478 160 D N 1.628 122.121 120.400 0.155 0.000 2.316 160 D HA 0.366 5.006 4.640 0.000 0.000 0.245 160 D C -1.055 175.269 176.300 0.039 0.000 1.171 160 D CA 0.060 54.097 54.000 0.062 0.000 0.856 160 D CB 1.330 42.158 40.800 0.047 0.000 1.090 160 D HN 0.150 nan 8.370 nan 0.000 0.476 161 V N 3.378 123.283 119.914 -0.015 0.000 2.380 161 V HA 0.124 4.244 4.120 0.000 0.000 0.286 161 V C -0.315 175.744 176.094 -0.058 0.000 1.015 161 V CA -0.922 61.349 62.300 -0.049 0.000 0.834 161 V CB 1.286 33.031 31.823 -0.129 0.000 1.009 161 V HN 0.527 nan 8.190 nan 0.000 0.428 162 D N 4.795 125.182 120.400 -0.023 0.000 2.697 162 D HA -0.268 4.372 4.640 0.000 0.000 0.235 162 D C 1.155 177.437 176.300 -0.030 0.000 1.167 162 D CA 1.245 55.235 54.000 -0.017 0.000 0.656 162 D CB -0.709 40.089 40.800 -0.005 0.000 1.025 162 D HN 1.486 nan 8.370 nan 0.000 0.419 163 A N -2.354 120.452 122.820 -0.023 0.000 3.021 163 A HA -0.065 4.255 4.320 0.000 0.000 0.257 163 A C 0.763 178.325 177.584 -0.036 0.000 1.277 163 A CA 1.776 53.799 52.037 -0.023 0.000 1.012 163 A CB -1.568 17.421 19.000 -0.019 0.000 1.147 163 A HN 1.599 nan 8.150 nan 0.000 0.861 164 A N -0.137 122.648 122.820 -0.058 0.000 2.355 164 A HA 0.667 4.987 4.320 0.000 0.000 0.317 164 A C -0.111 177.437 177.584 -0.060 0.000 1.094 164 A CA -0.661 51.332 52.037 -0.074 0.000 0.764 164 A CB 0.823 19.741 19.000 -0.137 0.000 1.230 164 A HN 0.305 nan 8.150 nan 0.000 0.448 165 K N 2.719 123.099 120.400 -0.033 0.000 2.284 165 K HA 0.436 4.756 4.320 0.000 0.000 0.287 165 K C -0.718 175.866 176.600 -0.026 0.000 1.081 165 K CA 0.411 56.690 56.287 -0.014 0.000 0.910 165 K CB 0.697 33.198 32.500 0.002 0.000 1.088 165 K HN 0.755 nan 8.250 nan 0.000 0.478 166 M N 1.287 120.871 119.600 -0.027 0.000 2.383 166 M HA 0.429 4.909 4.480 0.000 0.000 0.325 166 M C 0.430 176.738 176.300 0.012 0.000 1.092 166 M CA -0.789 54.484 55.300 -0.045 0.000 0.961 166 M CB 2.425 34.935 32.600 -0.149 0.000 1.672 166 M HN 0.598 nan 8.290 nan 0.000 0.438 167 G N 2.834 111.624 108.800 -0.017 0.000 2.453 167 G HA2 0.843 4.803 3.960 0.000 0.000 0.323 167 G HA3 0.843 4.803 3.960 0.000 0.000 0.323 167 G C -1.152 173.701 174.900 -0.079 0.000 1.198 167 G CA -0.722 44.358 45.100 -0.033 0.000 0.959 167 G HN 0.625 nan 8.290 nan 0.000 0.482 168 M N 0.792 120.310 119.600 -0.137 0.000 2.508 168 M HA 0.609 5.089 4.480 0.000 0.000 0.327 168 M C -0.965 175.072 176.300 -0.438 0.000 1.160 168 M CA -0.697 54.456 55.300 -0.246 0.000 0.980 168 M CB 2.283 34.823 32.600 -0.101 0.000 1.693 168 M HN 0.597 nan 8.290 nan 0.000 0.452 169 F N 0.685 120.467 119.950 -0.280 0.000 2.613 169 F HA 0.892 5.419 4.527 0.000 0.000 0.314 169 F C -1.729 174.131 175.800 0.100 0.000 1.075 169 F CA -1.339 56.540 58.000 -0.203 0.000 0.945 169 F CB 1.109 39.946 39.000 -0.272 0.000 1.310 169 F HN 0.429 nan 8.300 nan 0.000 0.467 170 I N 3.284 124.192 120.570 0.562 0.000 2.478 170 I HA 0.328 4.498 4.170 0.000 0.000 0.287 170 I C 0.421 176.855 176.117 0.529 0.000 1.042 170 I CA -0.819 60.742 61.300 0.434 0.000 1.067 170 I CB 1.338 39.534 38.000 0.326 0.000 1.233 170 I HN 1.253 nan 8.210 nan 0.000 0.431 171 C N 4.838 124.465 119.300 0.545 0.000 0.606 171 C HA -0.363 4.098 4.460 0.000 0.000 0.037 171 C C 2.607 177.831 174.990 0.389 0.000 0.295 171 C CA 1.935 61.230 59.018 0.462 0.000 0.542 171 C CB -1.449 26.494 27.740 0.339 0.000 3.212 171 C HN 1.073 nan 8.230 nan 0.000 1.113 172 N N 0.963 119.870 118.700 0.345 0.000 2.247 172 N HA -0.186 4.554 4.740 0.000 0.000 0.189 172 N C 1.057 176.816 175.510 0.415 0.000 1.009 172 N CA 2.294 55.550 53.050 0.343 0.000 0.872 172 N CB -0.629 38.092 38.487 0.390 0.000 0.980 172 N HN 0.760 nan 8.380 nan 0.000 0.436 173 D N 0.753 121.430 120.400 0.463 0.000 2.190 173 D HA -0.210 4.431 4.640 0.000 0.000 0.200 173 D C 1.969 178.410 176.300 0.236 0.000 0.992 173 D CA 0.854 55.139 54.000 0.476 0.000 0.854 173 D CB -0.283 40.842 40.800 0.542 0.000 0.936 173 D HN 0.658 nan 8.370 nan 0.000 0.462 174 R N 0.913 121.430 120.500 0.028 0.000 2.241 174 R HA -0.024 4.316 4.340 0.000 0.000 0.224 174 R C 1.583 177.943 176.300 0.100 0.000 1.101 174 R CA 0.825 56.842 56.100 -0.139 0.000 0.995 174 R CB -0.252 29.756 30.300 -0.487 0.000 0.870 174 R HN 0.122 nan 8.270 nan 0.000 0.463 175 R N -0.376 120.108 120.500 -0.026 0.000 2.297 175 R HA 0.075 4.415 4.340 0.000 0.000 0.197 175 R C -0.471 175.541 176.300 -0.480 0.000 0.943 175 R CA 0.258 56.187 56.100 -0.285 0.000 1.038 175 R CB 0.173 30.229 30.300 -0.407 0.000 0.957 175 R HN 0.161 nan 8.270 nan 0.000 0.484 176 W N 2.309 123.530 121.300 -0.131 0.000 2.291 176 W HA 0.285 4.945 4.660 0.000 0.000 0.312 176 W C -1.550 174.929 176.519 -0.067 0.000 1.061 176 W CA -2.477 54.752 57.345 -0.194 0.000 1.296 176 W CB 1.027 30.193 29.460 -0.489 0.000 1.223 176 W HN -0.146 nan 8.180 nan 0.000 0.421 177 P HA -0.224 nan 4.420 nan 0.000 0.219 177 P C 0.729 178.048 177.300 0.032 0.000 1.146 177 P CA 1.712 64.805 63.100 -0.012 0.000 0.808 177 P CB 0.553 32.178 31.700 -0.125 0.000 0.779 178 E N 0.498 120.729 120.200 0.051 0.000 2.110 178 E HA -0.116 4.234 4.350 0.000 0.000 0.193 178 E C 2.348 178.831 176.600 -0.195 0.000 0.988 178 E CA 1.583 57.972 56.400 -0.019 0.000 0.804 178 E CB -0.992 28.747 29.700 0.065 0.000 0.745 178 E HN 0.223 nan 8.360 nan 0.000 0.458 179 A N 0.148 122.803 122.820 -0.273 0.000 1.877 179 A HA -0.175 4.145 4.320 0.000 0.000 0.216 179 A C 1.851 179.168 177.584 -0.446 0.000 1.186 179 A CA 1.396 52.960 52.037 -0.788 0.000 0.620 179 A CB -1.089 17.622 19.000 -0.483 0.000 0.822 179 A HN 0.368 nan 8.150 nan 0.000 0.443 180 W N -0.560 120.578 121.300 -0.270 0.000 2.355 180 W HA -0.117 4.543 4.660 0.000 0.000 0.309 180 W C 2.494 178.925 176.519 -0.146 0.000 1.206 180 W CA 1.709 58.949 57.345 -0.174 0.000 1.284 180 W CB -0.316 29.047 29.460 -0.161 0.000 1.145 180 W HN 0.273 nan 8.180 nan 0.000 0.502 181 R N 0.600 121.145 120.500 0.075 0.000 2.081 181 R HA -0.134 4.207 4.340 0.000 0.000 0.235 181 R C 1.874 178.169 176.300 -0.009 0.000 1.131 181 R CA 1.797 57.895 56.100 -0.002 0.000 0.960 181 R CB -1.144 29.096 30.300 -0.099 0.000 0.856 181 R HN 0.097 nan 8.270 nan 0.000 0.436 182 V N 0.567 120.442 119.914 -0.065 0.000 2.343 182 V HA -0.276 3.844 4.120 0.000 0.000 0.247 182 V C 2.306 178.413 176.094 0.021 0.000 1.051 182 V CA 2.235 64.524 62.300 -0.017 0.000 1.036 182 V CB -0.416 31.403 31.823 -0.007 0.000 0.654 182 V HN 0.359 nan 8.190 nan 0.000 0.451 183 M N -0.037 119.555 119.600 -0.014 0.000 2.254 183 M HA -0.021 4.459 4.480 0.000 0.000 0.265 183 M C 2.249 178.587 176.300 0.063 0.000 1.066 183 M CA 1.754 57.060 55.300 0.011 0.000 1.123 183 M CB -0.742 31.831 32.600 -0.045 0.000 1.388 183 M HN 0.482 nan 8.290 nan 0.000 0.425 184 G N 0.624 109.493 108.800 0.115 0.000 2.402 184 G HA2 -0.153 3.808 3.960 0.000 0.000 0.216 184 G HA3 -0.153 3.808 3.960 0.000 0.000 0.216 184 G C 1.475 176.527 174.900 0.253 0.000 1.162 184 G CA 0.482 45.698 45.100 0.193 0.000 0.777 184 G HN 0.341 nan 8.290 nan 0.000 0.539 185 L N -0.299 121.071 121.223 0.244 0.000 2.201 185 L HA 0.042 4.383 4.340 0.000 0.000 0.212 185 L C 2.782 179.736 176.870 0.140 0.000 1.105 185 L CA 0.602 55.586 54.840 0.239 0.000 0.775 185 L CB -0.130 41.999 42.059 0.118 0.000 0.913 185 L HN 0.127 nan 8.230 nan 0.000 0.440 186 R N 0.016 120.570 120.500 0.089 0.000 2.310 186 R HA 0.106 4.446 4.340 0.000 0.000 0.202 186 R C 1.130 177.450 176.300 0.034 0.000 0.933 186 R CA 0.571 56.698 56.100 0.045 0.000 1.054 186 R CB 0.136 30.444 30.300 0.013 0.000 0.985 186 R HN 0.416 nan 8.270 nan 0.000 0.489 187 G N 0.701 109.532 108.800 0.052 0.000 2.136 187 G HA2 -0.308 3.652 3.960 0.000 0.000 0.242 187 G HA3 -0.308 3.652 3.960 0.000 0.000 0.242 187 G C 0.212 175.128 174.900 0.027 0.000 0.989 187 G CA 0.000 45.118 45.100 0.029 0.000 0.682 187 G HN 0.491 nan 8.290 nan 0.000 0.522 188 A N -0.391 122.451 122.820 0.037 0.000 2.511 188 A HA 0.572 4.892 4.320 0.000 0.000 0.242 188 A C 1.065 178.690 177.584 0.067 0.000 1.069 188 A CA 1.271 53.331 52.037 0.038 0.000 0.763 188 A CB 0.225 19.246 19.000 0.035 0.000 1.001 188 A HN 0.572 nan 8.150 nan 0.000 0.498 189 E N 1.279 121.523 120.200 0.073 0.000 2.340 189 E HA 0.232 4.582 4.350 0.000 0.000 0.198 189 E C -0.437 176.285 176.600 0.203 0.000 0.961 189 E CA 0.469 56.949 56.400 0.134 0.000 0.905 189 E CB 0.386 30.148 29.700 0.102 0.000 0.884 189 E HN 0.724 nan 8.360 nan 0.000 0.491 190 I N 1.744 122.383 120.570 0.114 0.000 2.499 190 I HA 0.348 4.518 4.170 0.000 0.000 0.288 190 I C -0.929 175.229 176.117 0.069 0.000 1.048 190 I CA -0.603 60.770 61.300 0.122 0.000 1.062 190 I CB 2.238 40.234 38.000 -0.006 0.000 1.238 190 I HN -0.114 nan 8.210 nan 0.000 0.426 191 I N 6.344 126.984 120.570 0.116 0.000 2.382 191 I HA 0.452 4.622 4.170 0.000 0.000 0.286 191 I C -0.372 175.809 176.117 0.107 0.000 1.002 191 I CA -0.469 60.846 61.300 0.025 0.000 1.135 191 I CB 1.420 39.348 38.000 -0.119 0.000 1.288 191 I HN 0.684 nan 8.210 nan 0.000 0.448 192 C N 3.210 122.500 119.300 -0.018 0.000 3.171 192 C HA 1.075 5.535 4.460 0.000 0.000 0.308 192 C C 0.052 174.583 174.990 -0.766 0.000 1.334 192 C CA -0.495 58.451 59.018 -0.121 0.000 1.473 192 C CB 1.123 28.869 27.740 0.010 0.000 1.866 192 C HN 0.995 nan 8.230 nan 0.000 0.465 193 G N -0.512 107.723 108.800 -0.942 0.000 2.342 193 G HA2 0.722 4.682 3.960 0.000 0.000 0.297 193 G HA3 0.722 4.682 3.960 0.000 0.000 0.297 193 G C -0.800 173.905 174.900 -0.326 0.000 1.313 193 G CA 0.133 44.637 45.100 -0.994 0.000 0.830 193 G HN 1.742 nan 8.290 nan 0.000 0.506 194 G N -1.734 107.025 108.800 -0.069 0.000 2.788 194 G HA2 0.958 4.919 3.960 0.000 0.000 0.293 194 G HA3 0.958 4.919 3.960 0.000 0.000 0.293 194 G C -1.216 173.876 174.900 0.321 0.000 1.305 194 G CA -0.377 44.803 45.100 0.133 0.000 1.005 194 G HN 1.788 nan 8.290 nan 0.000 0.496 195 Y N -2.260 118.113 120.300 0.123 0.000 2.641 195 Y HA 0.626 5.176 4.550 0.000 0.000 0.333 195 Y C -1.294 174.585 175.900 -0.035 0.000 1.174 195 Y CA -1.573 56.577 58.100 0.084 0.000 1.057 195 Y CB 1.318 39.852 38.460 0.122 0.000 1.322 195 Y HN 0.366 nan 8.280 nan 0.000 0.457 196 N N 1.849 120.559 118.700 0.018 0.000 2.617 196 N HA 0.302 5.042 4.740 0.000 0.000 0.263 196 N C -1.587 173.793 175.510 -0.217 0.000 1.074 196 N CA -0.474 52.423 53.050 -0.256 0.000 0.841 196 N CB 2.093 40.193 38.487 -0.645 0.000 1.221 196 N HN 0.724 nan 8.380 nan 0.000 0.529 197 T N 2.394 116.925 114.554 -0.038 0.000 2.912 197 T HA 0.351 4.701 4.350 0.000 0.000 0.326 197 T C -2.554 172.093 174.700 -0.088 0.000 1.080 197 T CA -1.256 60.815 62.100 -0.048 0.000 1.000 197 T CB 1.812 70.690 68.868 0.016 0.000 1.008 197 T HN 0.112 nan 8.240 nan 0.000 0.473 198 P HA 0.100 nan 4.420 nan 0.000 0.269 198 P C 1.126 178.446 177.300 0.033 0.000 1.209 198 P CA -0.194 62.847 63.100 -0.098 0.000 0.776 198 P CB 0.434 32.072 31.700 -0.104 0.000 0.876 199 T N -1.962 112.630 114.554 0.063 0.000 3.148 199 T HA 0.005 4.355 4.350 0.000 0.000 0.253 199 T C 0.362 175.186 174.700 0.208 0.000 1.134 199 T CA 0.583 62.747 62.100 0.107 0.000 1.051 199 T CB -0.723 68.190 68.868 0.074 0.000 0.959 199 T HN 0.433 nan 8.240 nan 0.000 0.525 200 H N 1.129 120.299 119.070 0.166 0.000 2.547 200 H HA 0.616 5.173 4.556 0.000 0.000 0.342 200 H C -1.271 174.185 175.328 0.212 0.000 1.048 200 H CA -1.284 54.883 56.048 0.198 0.000 1.204 200 H CB 1.191 31.106 29.762 0.255 0.000 1.493 200 H HN 0.121 nan 8.280 nan 0.000 0.511 201 N N 6.061 124.527 118.700 -0.390 0.000 2.626 201 N HA 0.288 5.028 4.740 0.000 0.000 0.242 201 N C -2.204 172.977 175.510 -0.549 0.000 1.005 201 N CA -2.115 50.744 53.050 -0.319 0.000 0.905 201 N CB 1.687 40.136 38.487 -0.064 0.000 1.128 201 N HN 0.368 nan 8.380 nan 0.000 0.512 202 P HA -0.129 nan 4.420 nan 0.000 0.216 202 P C -1.459 175.808 177.300 -0.055 0.000 1.157 202 P CA 1.517 64.370 63.100 -0.412 0.000 0.880 202 P CB -0.418 30.961 31.700 -0.536 0.000 0.791 203 P HA -0.060 nan 4.420 nan 0.000 0.217 203 P C 0.026 177.308 177.300 -0.031 0.000 1.150 203 P CA 1.384 64.529 63.100 0.075 0.000 0.832 203 P CB 0.043 31.777 31.700 0.057 0.000 0.787 204 V N 0.414 120.273 119.914 -0.093 0.000 2.462 204 V HA 0.149 4.270 4.120 0.000 0.000 0.257 204 V C -1.738 174.275 176.094 -0.135 0.000 0.944 204 V CA -0.994 61.200 62.300 -0.177 0.000 0.903 204 V CB 1.391 32.997 31.823 -0.361 0.000 1.128 204 V HN 0.069 nan 8.190 nan 0.000 0.486 205 P HA -0.180 nan 4.420 nan 0.000 0.225 205 P C 1.256 178.633 177.300 0.129 0.000 1.148 205 P CA 0.962 64.099 63.100 0.062 0.000 0.779 205 P CB 0.373 32.165 31.700 0.154 0.000 0.780 206 Q N -0.551 119.298 119.800 0.082 0.000 2.515 206 Q HA -0.134 4.206 4.340 0.000 0.000 0.212 206 Q C 0.865 177.087 176.000 0.369 0.000 0.970 206 Q CA 1.115 57.035 55.803 0.195 0.000 0.941 206 Q CB -1.195 27.626 28.738 0.138 0.000 0.998 206 Q HN 0.555 nan 8.270 nan 0.000 0.518 207 H N -0.281 118.854 119.070 0.110 0.000 2.652 207 H HA 0.102 4.659 4.556 0.000 0.000 0.274 207 H C 0.524 175.842 175.328 -0.015 0.000 1.021 207 H CA -0.398 55.659 56.048 0.015 0.000 1.187 207 H CB 0.785 30.604 29.762 0.095 0.000 1.505 207 H HN 0.185 nan 8.280 nan 0.000 0.530 208 D N 0.840 121.378 120.400 0.231 0.000 2.133 208 D HA -0.184 4.456 4.640 0.000 0.000 0.195 208 D C 2.040 178.433 176.300 0.154 0.000 0.997 208 D CA 1.296 55.419 54.000 0.206 0.000 0.840 208 D CB -0.295 40.666 40.800 0.267 0.000 0.947 208 D HN 0.682 nan 8.370 nan 0.000 0.452 209 H N -0.323 118.789 119.070 0.070 0.000 2.563 209 H HA 0.078 4.634 4.556 0.000 0.000 0.272 209 H C 1.467 176.791 175.328 -0.007 0.000 1.005 209 H CA 0.319 56.385 56.048 0.029 0.000 1.171 209 H CB -0.516 29.253 29.762 0.011 0.000 1.351 209 H HN 0.213 nan 8.280 nan 0.000 0.602 210 L N 0.426 121.427 121.223 -0.371 0.000 2.728 210 L HA 0.117 4.457 4.340 0.000 0.000 0.238 210 L C 1.694 178.441 176.870 -0.205 0.000 1.143 210 L CA 0.017 54.625 54.840 -0.386 0.000 0.937 210 L CB 0.263 41.899 42.059 -0.705 0.000 1.225 210 L HN 0.074 nan 8.230 nan 0.000 0.507 211 T N -0.497 114.033 114.554 -0.041 0.000 2.665 211 T HA -0.255 4.095 4.350 0.000 0.000 0.268 211 T C 2.107 176.864 174.700 0.096 0.000 1.035 211 T CA 2.207 64.338 62.100 0.052 0.000 1.151 211 T CB -0.087 68.823 68.868 0.071 0.000 0.862 211 T HN 0.351 nan 8.240 nan 0.000 0.438 212 S N 0.507 116.284 115.700 0.129 0.000 2.356 212 S HA -0.115 4.356 4.470 0.000 0.000 0.223 212 S C 1.807 176.529 174.600 0.204 0.000 1.032 212 S CA 1.137 59.483 58.200 0.245 0.000 1.005 212 S CB -0.649 62.754 63.200 0.339 0.000 0.867 212 S HN 0.426 nan 8.310 nan 0.000 0.449 213 F N 2.133 122.067 119.950 -0.027 0.000 2.065 213 F HA -0.165 4.362 4.527 0.000 0.000 0.298 213 F C 2.088 177.861 175.800 -0.045 0.000 1.112 213 F CA 2.458 60.401 58.000 -0.094 0.000 1.212 213 F CB -1.097 37.771 39.000 -0.220 0.000 0.975 213 F HN 0.430 nan 8.300 nan 0.000 0.476 214 H N -2.652 116.278 119.070 -0.235 0.000 2.387 214 H HA -0.178 4.378 4.556 0.000 0.000 0.299 214 H C 2.129 177.296 175.328 -0.268 0.000 1.090 214 H CA 1.181 57.012 56.048 -0.362 0.000 1.332 214 H CB -0.266 29.397 29.762 -0.165 0.000 1.386 214 H HN 0.471 nan 8.280 nan 0.000 0.516 215 H N 0.925 119.935 119.070 -0.100 0.000 2.299 215 H HA -0.081 4.475 4.556 0.000 0.000 0.302 215 H C 2.122 177.344 175.328 -0.177 0.000 1.078 215 H CA 1.564 57.516 56.048 -0.160 0.000 1.323 215 H CB -0.428 29.237 29.762 -0.162 0.000 1.381 215 H HN 0.196 nan 8.280 nan 0.000 0.498 216 L N -0.356 120.618 121.223 -0.415 0.000 2.093 216 L HA -0.108 4.232 4.340 0.000 0.000 0.208 216 L C 2.548 179.190 176.870 -0.380 0.000 1.085 216 L CA 0.967 55.540 54.840 -0.446 0.000 0.755 216 L CB -0.483 41.431 42.059 -0.241 0.000 0.904 216 L HN 0.313 nan 8.230 nan 0.000 0.435 217 L N -0.477 120.490 121.223 -0.427 0.000 2.042 217 L HA -0.201 4.139 4.340 0.000 0.000 0.210 217 L C 2.568 179.197 176.870 -0.402 0.000 1.076 217 L CA 1.836 56.401 54.840 -0.460 0.000 0.749 217 L CB -0.520 41.114 42.059 -0.708 0.000 0.893 217 L HN 0.075 nan 8.230 nan 0.000 0.432 218 S N -0.795 114.674 115.700 -0.386 0.000 2.368 218 S HA -0.145 4.325 4.470 0.000 0.000 0.225 218 S C 1.898 176.247 174.600 -0.419 0.000 1.030 218 S CA 1.665 59.642 58.200 -0.372 0.000 0.999 218 S CB -0.264 62.775 63.200 -0.268 0.000 0.844 218 S HN 0.396 nan 8.310 nan 0.000 0.459 219 M N 1.418 120.818 119.600 -0.334 0.000 2.099 219 M HA -0.050 4.430 4.480 0.000 0.000 0.262 219 M C 2.216 178.319 176.300 -0.329 0.000 1.067 219 M CA 1.410 56.573 55.300 -0.228 0.000 1.124 219 M CB -1.496 31.009 32.600 -0.158 0.000 1.353 219 M HN 0.360 nan 8.290 nan 0.000 0.410 220 Q N -0.145 119.476 119.800 -0.298 0.000 2.050 220 Q HA -0.093 4.248 4.340 0.000 0.000 0.202 220 Q C 2.234 178.067 176.000 -0.278 0.000 0.980 220 Q CA 1.793 57.448 55.803 -0.246 0.000 0.840 220 Q CB -0.309 28.301 28.738 -0.214 0.000 0.898 220 Q HN 0.572 nan 8.270 nan 0.000 0.424 221 A N 0.925 123.533 122.820 -0.354 0.000 1.898 221 A HA -0.096 4.224 4.320 0.000 0.000 0.216 221 A C 2.297 179.557 177.584 -0.539 0.000 1.181 221 A CA 1.589 53.430 52.037 -0.327 0.000 0.620 221 A CB -1.217 17.578 19.000 -0.342 0.000 0.819 221 A HN 0.480 nan 8.150 nan 0.000 0.442 222 G N -0.771 107.398 108.800 -1.053 0.000 2.446 222 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 222 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 222 G C 1.873 176.174 174.900 -0.998 0.000 1.168 222 G CA 1.361 45.359 45.100 -1.836 0.000 0.771 222 G HN 0.470 nan 8.290 nan 0.000 0.551 223 S N -0.400 114.908 115.700 -0.653 0.000 2.348 223 S HA -0.131 4.339 4.470 0.000 0.000 0.221 223 S C 1.988 176.550 174.600 -0.063 0.000 1.033 223 S CA 1.326 59.451 58.200 -0.125 0.000 1.010 223 S CB -0.451 62.722 63.200 -0.045 0.000 0.891 223 S HN 0.502 nan 8.310 nan 0.000 0.442 224 Y N 2.428 122.611 120.300 -0.196 0.000 2.097 224 Y HA -0.185 4.365 4.550 0.000 0.000 0.282 224 Y C 2.196 178.110 175.900 0.023 0.000 1.152 224 Y CA 1.805 59.868 58.100 -0.062 0.000 1.136 224 Y CB -0.771 37.652 38.460 -0.061 0.000 0.975 224 Y HN 0.312 nan 8.280 nan 0.000 0.498 225 Q N -0.388 119.154 119.800 -0.431 0.000 2.488 225 Q HA -0.077 4.263 4.340 0.000 0.000 0.211 225 Q C 0.850 176.479 176.000 -0.618 0.000 0.967 225 Q CA 0.903 56.175 55.803 -0.885 0.000 0.926 225 Q CB -0.020 28.315 28.738 -0.673 0.000 0.992 225 Q HN 0.576 nan 8.270 nan 0.000 0.506 226 N N -0.665 117.894 118.700 -0.234 0.000 2.159 226 N HA 0.069 4.809 4.740 0.000 0.000 0.217 226 N C 0.293 175.793 175.510 -0.017 0.000 1.223 226 N CA 0.647 53.685 53.050 -0.020 0.000 0.896 226 N CB 1.587 40.148 38.487 0.123 0.000 1.064 226 N HN 0.246 nan 8.380 nan 0.000 0.518 227 G N 1.504 110.298 108.800 -0.010 0.000 2.323 227 G HA2 -0.198 3.762 3.960 0.000 0.000 0.292 227 G HA3 -0.198 3.762 3.960 0.000 0.000 0.292 227 G C -0.065 174.832 174.900 -0.004 0.000 1.040 227 G CA 0.618 45.719 45.100 0.002 0.000 0.942 227 G HN 0.538 nan 8.290 nan 0.000 0.506 228 A N -0.855 121.986 122.820 0.035 0.000 2.374 228 A HA 0.772 5.092 4.320 0.000 0.000 0.317 228 A C -0.154 177.496 177.584 0.110 0.000 1.094 228 A CA -0.883 51.224 52.037 0.117 0.000 0.765 228 A CB 1.097 20.229 19.000 0.219 0.000 1.268 228 A HN 0.575 nan 8.150 nan 0.000 0.438 229 W N 1.410 122.779 121.300 0.114 0.000 2.184 229 W HA 0.479 5.139 4.660 0.000 0.000 0.338 229 W C 0.873 177.493 176.519 0.167 0.000 1.257 229 W CA 1.087 58.500 57.345 0.114 0.000 1.243 229 W CB 1.215 30.718 29.460 0.070 0.000 1.122 229 W HN 0.890 nan 8.180 nan 0.000 0.585 230 S N 0.965 116.923 115.700 0.430 0.000 2.607 230 S HA 0.943 5.413 4.470 0.000 0.000 0.273 230 S C -1.076 173.741 174.600 0.361 0.000 1.148 230 S CA -0.970 57.474 58.200 0.406 0.000 0.833 230 S CB 1.992 65.528 63.200 0.559 0.000 1.130 230 S HN 1.045 nan 8.310 nan 0.000 0.470 231 A N 0.112 123.153 122.820 0.368 0.000 2.547 231 A HA 0.907 5.228 4.320 0.000 0.000 0.297 231 A C -0.823 177.009 177.584 0.413 0.000 1.056 231 A CA -0.377 51.856 52.037 0.326 0.000 0.688 231 A CB 1.188 20.329 19.000 0.235 0.000 1.282 231 A HN 2.063 nan 8.150 nan 0.000 0.400 232 A N 1.031 124.122 122.820 0.451 0.000 2.353 232 A HA 0.814 5.134 4.320 0.000 0.000 0.299 232 A C -0.128 177.778 177.584 0.536 0.000 1.089 232 A CA 0.163 52.578 52.037 0.631 0.000 0.736 232 A CB 0.958 20.437 19.000 0.798 0.000 1.195 232 A HN 2.360 nan 8.150 nan 0.000 0.447 233 A N 2.221 125.238 122.820 0.328 0.000 2.258 233 A HA 0.730 5.051 4.320 0.000 0.000 0.316 233 A C 0.485 177.897 177.584 -0.287 0.000 1.279 233 A CA 0.142 52.235 52.037 0.092 0.000 0.876 233 A CB 0.388 19.431 19.000 0.073 0.000 1.170 233 A HN 1.570 nan 8.150 nan 0.000 0.520 234 G N 1.027 109.459 108.800 -0.615 0.000 2.410 234 G HA2 0.523 4.483 3.960 0.000 0.000 0.330 234 G HA3 0.523 4.483 3.960 0.000 0.000 0.330 234 G C -0.417 174.200 174.900 -0.472 0.000 1.142 234 G CA -0.688 43.691 45.100 -1.200 0.000 0.902 234 G HN 0.772 nan 8.290 nan 0.000 0.491 235 K N 0.219 120.386 120.400 -0.389 0.000 2.240 235 K HA 0.547 4.867 4.320 0.000 0.000 0.271 235 K C -0.041 176.446 176.600 -0.187 0.000 1.018 235 K CA -0.612 55.562 56.287 -0.188 0.000 0.874 235 K CB 1.213 33.640 32.500 -0.121 0.000 1.098 235 K HN 0.490 nan 8.250 nan 0.000 0.458 236 V N 0.704 120.546 119.914 -0.120 0.000 3.164 236 V HA 0.965 5.085 4.120 0.000 0.000 0.313 236 V C 0.227 176.284 176.094 -0.061 0.000 1.188 236 V CA 0.101 62.346 62.300 -0.090 0.000 1.058 236 V CB 0.821 32.607 31.823 -0.062 0.000 1.110 236 V HN 1.050 nan 8.190 nan 0.000 0.453 237 G N 0.514 109.282 108.800 -0.053 0.000 2.660 237 G HA2 0.040 4.000 3.960 0.000 0.000 0.247 237 G HA3 0.040 4.000 3.960 0.000 0.000 0.247 237 G C -0.592 174.281 174.900 -0.046 0.000 1.328 237 G CA -0.010 45.066 45.100 -0.039 0.000 0.884 237 G HN 1.910 nan 8.290 nan 0.000 0.531 238 M N 1.481 121.064 119.600 -0.028 0.000 2.383 238 M HA 0.488 4.968 4.480 0.000 0.000 0.337 238 M C 0.239 176.529 176.300 -0.016 0.000 1.422 238 M CA 0.065 55.349 55.300 -0.026 0.000 1.333 238 M CB -0.109 32.487 32.600 -0.007 0.000 1.488 238 M HN 0.500 nan 8.290 nan 0.000 0.454 239 E N 3.926 124.103 120.200 -0.038 0.000 2.092 239 E HA 0.168 4.518 4.350 0.000 0.000 0.271 239 E C -0.561 176.042 176.600 0.004 0.000 0.919 239 E CA -0.153 56.242 56.400 -0.008 0.000 0.760 239 E CB 0.553 30.237 29.700 -0.025 0.000 1.106 239 E HN 0.560 nan 8.360 nan 0.000 0.408 240 E N 4.167 124.414 120.200 0.079 0.000 2.252 240 E HA -0.292 4.059 4.350 0.000 0.000 0.218 240 E C -0.436 176.220 176.600 0.093 0.000 1.253 240 E CA 0.801 57.289 56.400 0.148 0.000 0.705 240 E CB -1.555 28.306 29.700 0.267 0.000 1.172 240 E HN 0.877 nan 8.360 nan 0.000 0.369 241 N N -2.884 115.850 118.700 0.057 0.000 2.828 241 N HA -0.233 4.508 4.740 0.000 0.000 0.248 241 N C -0.115 175.387 175.510 -0.012 0.000 1.044 241 N CA 1.373 54.449 53.050 0.043 0.000 0.851 241 N CB -1.645 36.897 38.487 0.091 0.000 1.136 241 N HN 0.529 nan 8.380 nan 0.000 0.572 242 C N 1.550 120.790 119.300 -0.099 0.000 2.322 242 C HA 0.622 5.083 4.460 0.000 0.000 0.324 242 C C 0.502 175.380 174.990 -0.188 0.000 1.249 242 C CA -0.992 57.880 59.018 -0.243 0.000 1.453 242 C CB 0.313 27.730 27.740 -0.538 0.000 2.145 242 C HN 0.301 nan 8.230 nan 0.000 0.466 243 M N 6.774 126.300 119.600 -0.122 0.000 2.188 243 M HA 0.478 4.959 4.480 0.000 0.000 0.354 243 M C -0.992 175.243 176.300 -0.109 0.000 1.342 243 M CA 0.174 55.426 55.300 -0.081 0.000 1.117 243 M CB 0.151 32.737 32.600 -0.024 0.000 1.670 243 M HN 0.614 nan 8.290 nan 0.000 0.466 244 L N 5.690 126.847 121.223 -0.109 0.000 2.317 244 L HA 0.466 4.806 4.340 0.000 0.000 0.281 244 L C -0.477 176.358 176.870 -0.059 0.000 1.024 244 L CA -1.324 53.446 54.840 -0.117 0.000 0.810 244 L CB 1.485 43.450 42.059 -0.156 0.000 1.240 244 L HN 0.644 nan 8.230 nan 0.000 0.427 245 L N 2.124 123.332 121.223 -0.025 0.000 2.490 245 L HA 0.288 4.628 4.340 0.000 0.000 0.274 245 L C 0.733 177.629 176.870 0.044 0.000 1.201 245 L CA 0.736 55.579 54.840 0.004 0.000 0.869 245 L CB 0.895 42.958 42.059 0.007 0.000 1.123 245 L HN 0.668 nan 8.230 nan 0.000 0.484 246 G N 1.738 110.534 108.800 -0.006 0.000 3.137 246 G HA2 0.156 4.116 3.960 0.000 0.000 0.163 246 G HA3 0.156 4.116 3.960 0.000 0.000 0.163 246 G C -0.216 174.807 174.900 0.206 0.000 1.602 246 G CA 0.018 45.141 45.100 0.039 0.000 1.067 246 G HN 0.952 nan 8.290 nan 0.000 0.568 247 H N -0.966 118.210 119.070 0.176 0.000 2.756 247 H HA -0.138 4.418 4.556 0.000 0.000 0.315 247 H C 0.095 175.652 175.328 0.382 0.000 1.210 247 H CA -0.157 56.035 56.048 0.240 0.000 1.150 247 H CB -1.404 28.509 29.762 0.252 0.000 1.463 247 H HN 0.261 nan 8.280 nan 0.000 0.427 248 S N -0.012 115.951 115.700 0.439 0.000 2.579 248 S HA 0.348 4.818 4.470 0.000 0.000 0.275 248 S C 0.501 175.308 174.600 0.345 0.000 1.345 248 S CA 0.182 58.648 58.200 0.443 0.000 1.031 248 S CB 1.990 65.341 63.200 0.251 0.000 0.892 248 S HN 0.537 nan 8.310 nan 0.000 0.529 249 C N 2.781 122.281 119.300 0.333 0.000 3.321 249 C HA 0.714 5.174 4.460 0.000 0.000 0.329 249 C C -1.871 173.249 174.990 0.215 0.000 1.394 249 C CA -0.809 58.343 59.018 0.222 0.000 1.291 249 C CB 0.063 27.897 27.740 0.156 0.000 1.606 249 C HN 0.844 nan 8.230 nan 0.000 0.463 250 I N 2.932 123.609 120.570 0.179 0.000 2.498 250 I HA 0.626 4.796 4.170 0.000 0.000 0.290 250 I C -0.749 175.488 176.117 0.199 0.000 1.032 250 I CA -0.565 60.861 61.300 0.210 0.000 1.073 250 I CB 2.010 40.128 38.000 0.197 0.000 1.251 250 I HN 0.452 nan 8.210 nan 0.000 0.426 251 V N 4.421 124.475 119.914 0.232 0.000 2.735 251 V HA 0.690 4.810 4.120 0.000 0.000 0.310 251 V C 0.267 176.429 176.094 0.114 0.000 1.061 251 V CA -0.661 61.724 62.300 0.141 0.000 0.913 251 V CB 1.809 33.682 31.823 0.082 0.000 1.005 251 V HN 0.847 nan 8.190 nan 0.000 0.428 252 A N 4.913 127.657 122.820 -0.127 0.000 2.287 252 A HA 0.678 4.998 4.320 0.000 0.000 0.273 252 A C -1.755 175.490 177.584 -0.565 0.000 1.091 252 A CA -1.455 50.172 52.037 -0.683 0.000 0.817 252 A CB 0.227 18.850 19.000 -0.628 0.000 1.069 252 A HN 0.689 nan 8.150 nan 0.000 0.492 253 P HA -0.110 nan 4.420 nan 0.000 0.223 253 P C 1.212 178.425 177.300 -0.145 0.000 1.144 253 P CA 1.966 64.825 63.100 -0.402 0.000 0.783 253 P CB -0.019 31.415 31.700 -0.444 0.000 0.771 254 T N -5.937 108.511 114.554 -0.177 0.000 3.100 254 T HA 0.291 4.641 4.350 0.000 0.000 0.253 254 T C 1.622 176.288 174.700 -0.057 0.000 1.118 254 T CA 0.582 62.656 62.100 -0.042 0.000 1.058 254 T CB -0.614 68.183 68.868 -0.119 0.000 0.953 254 T HN 0.214 nan 8.240 nan 0.000 0.515 255 G N 1.242 109.990 108.800 -0.087 0.000 2.176 255 G HA2 -0.218 3.742 3.960 0.000 0.000 0.232 255 G HA3 -0.218 3.742 3.960 0.000 0.000 0.232 255 G C -0.240 174.580 174.900 -0.133 0.000 0.986 255 G CA -0.173 44.863 45.100 -0.107 0.000 0.643 255 G HN 0.628 nan 8.290 nan 0.000 0.522 256 E N 0.243 120.364 120.200 -0.132 0.000 2.344 256 E HA 0.429 4.780 4.350 0.000 0.000 0.270 256 E C 0.482 177.045 176.600 -0.062 0.000 1.021 256 E CA -0.329 56.009 56.400 -0.102 0.000 0.887 256 E CB 1.049 30.692 29.700 -0.095 0.000 0.997 256 E HN 0.398 nan 8.360 nan 0.000 0.429 257 I N 4.151 124.692 120.570 -0.048 0.000 2.363 257 I HA -0.062 4.108 4.170 0.000 0.000 0.292 257 I C 1.260 177.389 176.117 0.020 0.000 1.075 257 I CA -0.103 61.189 61.300 -0.013 0.000 1.333 257 I CB 0.564 38.541 38.000 -0.039 0.000 1.415 257 I HN 0.481 nan 8.210 nan 0.000 0.502 258 V N 3.297 123.253 119.914 0.069 0.000 3.608 258 V HA 0.496 4.617 4.120 0.000 0.000 0.269 258 V C 0.711 176.861 176.094 0.093 0.000 1.245 258 V CA 0.336 62.693 62.300 0.095 0.000 1.138 258 V CB -0.268 31.657 31.823 0.171 0.000 0.841 258 V HN 0.692 nan 8.190 nan 0.000 0.451 259 A N 0.451 123.326 122.820 0.091 0.000 2.540 259 A HA 0.828 5.148 4.320 0.000 0.000 0.297 259 A C -1.632 176.004 177.584 0.087 0.000 1.056 259 A CA -0.430 51.659 52.037 0.087 0.000 0.700 259 A CB 2.149 21.209 19.000 0.101 0.000 1.280 259 A HN 0.591 nan 8.150 nan 0.000 0.398 260 L N 1.742 123.013 121.223 0.081 0.000 2.482 260 L HA 0.751 5.091 4.340 0.000 0.000 0.263 260 L C 0.274 177.217 176.870 0.122 0.000 0.957 260 L CA 0.188 55.084 54.840 0.094 0.000 0.836 260 L CB 2.400 44.477 42.059 0.030 0.000 1.324 260 L HN 0.993 nan 8.230 nan 0.000 0.406 261 T N -0.532 114.123 114.554 0.168 0.000 2.904 261 T HA 0.460 4.810 4.350 0.000 0.000 0.290 261 T C 0.736 175.552 174.700 0.193 0.000 1.018 261 T CA 0.234 62.428 62.100 0.158 0.000 1.075 261 T CB 1.110 70.068 68.868 0.151 0.000 0.986 261 T HN 0.808 nan 8.240 nan 0.000 0.523 262 T N -2.618 112.018 114.554 0.137 0.000 3.043 262 T HA 0.271 4.622 4.350 0.000 0.000 0.272 262 T C 0.888 175.635 174.700 0.079 0.000 0.990 262 T CA 0.176 62.354 62.100 0.130 0.000 0.897 262 T CB -0.209 68.722 68.868 0.104 0.000 1.111 262 T HN 0.957 nan 8.240 nan 0.000 0.529 263 T N -0.069 114.524 114.554 0.065 0.000 2.937 263 T HA 0.700 5.050 4.350 0.000 0.000 0.283 263 T C 0.201 174.916 174.700 0.026 0.000 1.012 263 T CA -1.065 61.057 62.100 0.038 0.000 0.997 263 T CB 1.308 70.197 68.868 0.034 0.000 1.136 263 T HN 0.134 nan 8.240 nan 0.000 0.551 264 L N 0.706 121.936 121.223 0.011 0.000 3.154 264 L HA 0.453 4.793 4.340 0.000 0.000 0.266 264 L C 0.174 177.044 176.870 -0.000 0.000 1.300 264 L CA -0.316 54.523 54.840 -0.002 0.000 1.028 264 L CB -0.205 41.846 42.059 -0.013 0.000 1.412 264 L HN 0.729 nan 8.230 nan 0.000 0.564 265 E N -1.089 119.117 120.200 0.009 0.000 2.404 265 E HA 0.295 4.645 4.350 0.000 0.000 0.264 265 E C -1.074 175.533 176.600 0.013 0.000 0.946 265 E CA -1.144 55.261 56.400 0.009 0.000 0.806 265 E CB 1.260 30.968 29.700 0.012 0.000 1.334 265 E HN -0.062 nan 8.360 nan 0.000 0.429 266 D N 1.917 122.324 120.400 0.011 0.000 2.487 266 D HA 0.034 4.674 4.640 0.000 0.000 0.243 266 D C -0.600 175.719 176.300 0.030 0.000 1.154 266 D CA 1.089 55.100 54.000 0.018 0.000 0.876 266 D CB 0.389 41.196 40.800 0.011 0.000 1.161 266 D HN 0.277 nan 8.370 nan 0.000 0.478 267 E N 1.206 121.432 120.200 0.044 0.000 2.321 267 E HA 0.376 4.726 4.350 0.000 0.000 0.278 267 E C -1.690 174.944 176.600 0.058 0.000 0.902 267 E CA -0.733 55.697 56.400 0.049 0.000 0.758 267 E CB 1.655 31.386 29.700 0.052 0.000 1.213 267 E HN 0.074 nan 8.360 nan 0.000 0.426 268 V N 5.657 125.602 119.914 0.051 0.000 2.435 268 V HA 0.505 4.625 4.120 0.000 0.000 0.290 268 V C 0.167 176.288 176.094 0.045 0.000 1.030 268 V CA -0.511 61.816 62.300 0.045 0.000 0.881 268 V CB 1.094 32.938 31.823 0.034 0.000 0.983 268 V HN 0.538 nan 8.190 nan 0.000 0.445 269 I N 2.321 122.920 120.570 0.048 0.000 2.785 269 I HA 0.992 5.162 4.170 0.000 0.000 0.302 269 I C -0.205 175.939 176.117 0.045 0.000 1.069 269 I CA -0.439 60.894 61.300 0.055 0.000 1.045 269 I CB 2.668 40.715 38.000 0.077 0.000 1.236 269 I HN 0.658 nan 8.210 nan 0.000 0.429 270 T N 1.178 115.758 114.554 0.044 0.000 2.864 270 T HA 0.917 5.267 4.350 0.000 0.000 0.299 270 T C -0.846 173.879 174.700 0.042 0.000 1.166 270 T CA -0.658 61.463 62.100 0.034 0.000 1.007 270 T CB 1.913 70.791 68.868 0.017 0.000 1.219 270 T HN 1.440 nan 8.240 nan 0.000 0.506 271 A N 0.554 123.391 122.820 0.027 0.000 2.566 271 A HA 0.859 5.179 4.320 0.000 0.000 0.297 271 A C -0.270 177.289 177.584 -0.041 0.000 1.059 271 A CA -0.573 51.483 52.037 0.031 0.000 0.691 271 A CB 1.015 20.072 19.000 0.096 0.000 1.282 271 A HN 1.754 nan 8.150 nan 0.000 0.401 272 A N 1.055 123.852 122.820 -0.037 0.000 2.450 272 A HA 0.573 4.893 4.320 0.000 0.000 0.255 272 A C -0.207 177.215 177.584 -0.269 0.000 1.096 272 A CA -0.040 51.936 52.037 -0.101 0.000 0.778 272 A CB 0.018 18.998 19.000 -0.034 0.000 1.031 272 A HN 1.455 nan 8.150 nan 0.000 0.494 273 V N 3.510 123.151 119.914 -0.454 0.000 2.487 273 V HA 0.315 4.435 4.120 0.000 0.000 0.298 273 V C -0.697 175.051 176.094 -0.576 0.000 1.028 273 V CA -0.588 61.110 62.300 -1.002 0.000 0.860 273 V CB 1.837 32.985 31.823 -1.125 0.000 0.991 273 V HN 0.942 nan 8.190 nan 0.000 0.427 274 D N 4.234 124.421 120.400 -0.354 0.000 2.460 274 D HA 0.340 4.980 4.640 0.000 0.000 0.232 274 D C 0.948 177.341 176.300 0.156 0.000 1.079 274 D CA -0.338 53.664 54.000 0.003 0.000 0.864 274 D CB 1.582 42.484 40.800 0.170 0.000 1.048 274 D HN 0.408 nan 8.370 nan 0.000 0.523 275 L N 2.290 123.528 121.223 0.025 0.000 2.187 275 L HA -0.121 4.219 4.340 0.000 0.000 0.213 275 L C 1.411 178.395 176.870 0.190 0.000 1.100 275 L CA 0.809 55.721 54.840 0.119 0.000 0.765 275 L CB -0.032 42.038 42.059 0.018 0.000 0.904 275 L HN 0.352 nan 8.230 nan 0.000 0.437 276 D N -0.227 120.261 120.400 0.147 0.000 2.347 276 D HA -0.118 4.522 4.640 0.000 0.000 0.215 276 D C 2.163 178.549 176.300 0.143 0.000 0.976 276 D CA 0.463 54.535 54.000 0.119 0.000 0.884 276 D CB 0.095 40.943 40.800 0.080 0.000 0.915 276 D HN 0.113 nan 8.370 nan 0.000 0.526 277 R N 0.497 121.132 120.500 0.225 0.000 2.193 277 R HA -0.074 4.266 4.340 0.000 0.000 0.229 277 R C 1.945 178.292 176.300 0.078 0.000 1.110 277 R CA 0.727 56.928 56.100 0.168 0.000 0.988 277 R CB -0.712 29.745 30.300 0.262 0.000 0.871 277 R HN 0.112 nan 8.270 nan 0.000 0.458 278 C N -0.176 119.197 119.300 0.122 0.000 2.410 278 C HA -0.053 4.407 4.460 0.000 0.000 0.281 278 C C 2.276 177.285 174.990 0.032 0.000 1.318 278 C CA 0.744 59.792 59.018 0.051 0.000 1.776 278 C CB -0.924 26.872 27.740 0.095 0.000 1.942 278 C HN 0.511 nan 8.230 nan 0.000 0.508 279 R N 0.923 121.456 120.500 0.056 0.000 2.120 279 R HA -0.123 4.218 4.340 0.000 0.000 0.234 279 R C 1.984 178.356 176.300 0.120 0.000 1.123 279 R CA 1.117 57.257 56.100 0.067 0.000 0.975 279 R CB -0.344 30.001 30.300 0.075 0.000 0.866 279 R HN 0.684 nan 8.270 nan 0.000 0.446 280 E N 0.198 120.437 120.200 0.066 0.000 2.209 280 E HA -0.178 4.172 4.350 0.000 0.000 0.196 280 E C 1.494 178.115 176.600 0.035 0.000 0.993 280 E CA 0.786 57.192 56.400 0.011 0.000 0.819 280 E CB 0.128 29.795 29.700 -0.055 0.000 0.745 280 E HN 0.216 nan 8.360 nan 0.000 0.477 281 L N -0.364 120.886 121.223 0.044 0.000 2.435 281 L HA 0.084 4.424 4.340 0.000 0.000 0.195 281 L C 2.011 178.914 176.870 0.056 0.000 1.072 281 L CA 0.663 55.521 54.840 0.029 0.000 0.833 281 L CB -0.866 41.237 42.059 0.074 0.000 1.081 281 L HN -0.012 nan 8.230 nan 0.000 0.485 282 R N 0.930 121.431 120.500 0.001 0.000 2.328 282 R HA -0.054 4.286 4.340 0.000 0.000 0.207 282 R C 1.085 177.330 176.300 -0.092 0.000 1.056 282 R CA 0.486 56.518 56.100 -0.113 0.000 1.016 282 R CB -0.097 30.090 30.300 -0.190 0.000 0.872 282 R HN 0.543 nan 8.270 nan 0.000 0.471 283 E N -1.524 118.660 120.200 -0.028 0.000 2.562 283 E HA 0.090 4.440 4.350 0.000 0.000 0.214 283 E C 0.086 176.439 176.600 -0.411 0.000 0.979 283 E CA 0.048 56.342 56.400 -0.177 0.000 1.002 283 E CB 0.514 30.111 29.700 -0.172 0.000 1.048 283 E HN 0.396 nan 8.360 nan 0.000 0.488 284 H N -0.292 118.773 119.070 -0.008 0.000 5.310 284 H HA 0.242 4.798 4.556 0.000 0.000 0.095 284 H C 1.447 176.815 175.328 0.067 0.000 1.316 284 H CA -0.423 55.635 56.048 0.017 0.000 0.281 284 H CB -0.020 29.723 29.762 -0.031 0.000 1.682 284 H HN -0.131 nan 8.280 nan 0.000 0.128 285 I N 0.242 120.840 120.570 0.046 0.000 2.315 285 I HA -0.225 3.945 4.170 0.000 0.000 0.251 285 I C 0.111 176.126 176.117 -0.169 0.000 1.125 285 I CA 1.688 62.850 61.300 -0.230 0.000 1.392 285 I CB 0.113 37.764 38.000 -0.582 0.000 1.065 285 I HN 0.224 nan 8.210 nan 0.000 0.424 286 F N 0.346 120.362 119.950 0.109 0.000 2.928 286 F HA 0.245 4.772 4.527 0.000 0.000 0.337 286 F C 0.444 176.290 175.800 0.076 0.000 1.259 286 F CA -0.814 57.263 58.000 0.129 0.000 1.267 286 F CB -0.089 38.903 39.000 -0.013 0.000 0.986 286 F HN -0.013 nan 8.300 nan 0.000 0.507 287 N N 1.861 120.741 118.700 0.300 0.000 2.421 287 N HA 0.027 4.767 4.740 0.000 0.000 0.260 287 N C 1.108 176.739 175.510 0.201 0.000 1.173 287 N CA 0.279 53.367 53.050 0.063 0.000 0.960 287 N CB -0.002 38.425 38.487 -0.100 0.000 1.273 287 N HN 0.371 nan 8.380 nan 0.000 0.497 288 F N 1.831 121.824 119.950 0.072 0.000 2.063 288 F HA -0.280 4.247 4.527 0.000 0.000 0.298 288 F C 2.051 177.861 175.800 0.018 0.000 1.109 288 F CA 0.693 58.733 58.000 0.066 0.000 1.212 288 F CB 0.079 39.109 39.000 0.050 0.000 0.973 288 F HN 0.374 nan 8.300 nan 0.000 0.480 289 K N 0.063 120.571 120.400 0.180 0.000 2.211 289 K HA -0.162 4.159 4.320 0.000 0.000 0.204 289 K C 1.791 178.384 176.600 -0.011 0.000 1.047 289 K CA 1.038 57.364 56.287 0.064 0.000 0.935 289 K CB -0.477 32.037 32.500 0.023 0.000 0.728 289 K HN 0.379 nan 8.250 nan 0.000 0.452 290 Q N -0.848 118.887 119.800 -0.108 0.000 2.339 290 Q HA 0.017 4.357 4.340 0.000 0.000 0.205 290 Q C 1.345 177.193 176.000 -0.253 0.000 0.925 290 Q CA 1.072 56.716 55.803 -0.266 0.000 0.898 290 Q CB 0.255 28.687 28.738 -0.509 0.000 1.013 290 Q HN 0.637 nan 8.270 nan 0.000 0.504 291 H N -1.191 117.953 119.070 0.123 0.000 2.927 291 H HA 0.262 4.818 4.556 0.000 0.000 0.255 291 H C 0.205 175.611 175.328 0.130 0.000 0.974 291 H CA -0.457 55.667 56.048 0.128 0.000 1.199 291 H CB 0.920 30.780 29.762 0.164 0.000 1.447 291 H HN -0.124 nan 8.280 nan 0.000 0.467 292 R N 2.062 122.705 120.500 0.238 0.000 2.590 292 R HA 0.059 4.399 4.340 0.000 0.000 0.274 292 R C -0.321 176.014 176.300 0.057 0.000 1.061 292 R CA 0.268 56.471 56.100 0.171 0.000 1.081 292 R CB 0.477 30.827 30.300 0.084 0.000 0.984 292 R HN 0.258 nan 8.270 nan 0.000 0.448 293 Q N 3.152 122.917 119.800 -0.058 0.000 2.965 293 Q HA 0.180 4.520 4.340 0.000 0.000 0.288 293 Q C -2.112 173.367 176.000 -0.868 0.000 0.974 293 Q CA -1.744 53.901 55.803 -0.262 0.000 0.849 293 Q CB 1.470 30.194 28.738 -0.024 0.000 1.280 293 Q HN 0.421 nan 8.270 nan 0.000 0.441 294 P HA -0.240 nan 4.420 nan 0.000 0.220 294 P C 1.438 178.423 177.300 -0.524 0.000 1.144 294 P CA 1.323 64.017 63.100 -0.676 0.000 0.800 294 P CB 0.317 31.889 31.700 -0.212 0.000 0.772 295 Q N -1.329 118.190 119.800 -0.469 0.000 2.439 295 Q HA -0.194 4.146 4.340 0.000 0.000 0.211 295 Q C 0.816 176.516 176.000 -0.500 0.000 0.978 295 Q CA 1.578 57.121 55.803 -0.433 0.000 0.897 295 Q CB -0.988 27.468 28.738 -0.469 0.000 0.956 295 Q HN 0.463 nan 8.270 nan 0.000 0.483 296 H N -1.092 117.793 119.070 -0.309 0.000 2.652 296 H HA 0.126 4.682 4.556 0.000 0.000 0.274 296 H C 0.173 175.550 175.328 0.082 0.000 1.021 296 H CA -0.035 55.940 56.048 -0.122 0.000 1.187 296 H CB 0.512 30.222 29.762 -0.086 0.000 1.505 296 H HN 0.250 nan 8.280 nan 0.000 0.530 297 Y N -0.302 120.031 120.300 0.055 0.000 2.458 297 Y HA 0.272 4.822 4.550 0.000 0.000 0.256 297 Y C 2.322 178.228 175.900 0.011 0.000 1.159 297 Y CA -0.376 57.738 58.100 0.023 0.000 1.261 297 Y CB -0.432 38.023 38.460 -0.009 0.000 1.119 297 Y HN 0.120 nan 8.280 nan 0.000 0.524 298 G N 1.036 109.912 108.800 0.127 0.000 2.547 298 G HA2 -0.335 3.625 3.960 0.000 0.000 0.221 298 G HA3 -0.335 3.625 3.960 0.000 0.000 0.221 298 G C 1.723 176.668 174.900 0.074 0.000 1.140 298 G CA 1.292 46.436 45.100 0.074 0.000 0.760 298 G HN 0.403 nan 8.290 nan 0.000 0.583 299 L N 0.819 122.091 121.223 0.081 0.000 2.187 299 L HA 0.015 4.355 4.340 0.000 0.000 0.213 299 L C 2.610 179.518 176.870 0.063 0.000 1.100 299 L CA 1.215 56.094 54.840 0.065 0.000 0.765 299 L CB -0.268 41.829 42.059 0.064 0.000 0.904 299 L HN 0.335 nan 8.230 nan 0.000 0.437 300 I N -0.719 119.894 120.570 0.071 0.000 2.454 300 I HA -0.224 3.946 4.170 0.000 0.000 0.254 300 I C 2.104 178.257 176.117 0.061 0.000 1.156 300 I CA 1.118 62.454 61.300 0.059 0.000 1.433 300 I CB -0.461 37.563 38.000 0.039 0.000 1.082 300 I HN 0.355 nan 8.210 nan 0.000 0.432 301 A N -0.179 122.678 122.820 0.062 0.000 2.308 301 A HA 0.129 4.450 4.320 0.000 0.000 0.217 301 A C 0.652 178.263 177.584 0.045 0.000 1.216 301 A CA -0.216 51.854 52.037 0.055 0.000 0.864 301 A CB -0.241 18.791 19.000 0.053 0.000 0.902 301 A HN 0.275 nan 8.150 nan 0.000 0.499 302 E N 0.446 120.673 120.200 0.044 0.000 2.360 302 E HA 0.335 4.685 4.350 0.000 0.000 0.269 302 E C -0.467 176.154 176.600 0.034 0.000 1.022 302 E CA -0.152 56.269 56.400 0.036 0.000 0.887 302 E CB 0.830 30.551 29.700 0.035 0.000 0.990 302 E HN 0.424 nan 8.360 nan 0.000 0.426 303 L N 0.000 121.239 121.223 0.027 0.000 2.949 303 L HA 0.000 4.340 4.340 0.000 0.000 0.249 303 L CA 0.000 54.854 54.840 0.023 0.000 0.813 303 L CB 0.000 42.070 42.059 0.018 0.000 0.961 303 L HN 0.000 nan 8.230 nan 0.000 0.502