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 2uvd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVALVT GASRGIGRAI AIDLAKQGAN VVVNYAGNEQ KANEVVDEIK DATA SEQUENCE KLGSDAIAVR ADVANAEDVT NMVKQTVDVF GQVDILVNNA GVTKDNLLMR DATA SEQUENCE MKEEEWDTVI NTNLKGVFLC TKAVSRFMMR QRHGRIVNIA SVVGVTGNPG DATA SEQUENCE QANYVAAKAG VIGLTKTSAK ELASRNITVN AIAPGFIATD MTDVLDENIK DATA SEQUENCE AEMLKLIPAA QFGEAQDIAN AVTFFASDQS KYITGQTLNV DGGMVM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 L N 0.793 121.995 121.223 -0.034 0.000 4.749 2 L HA -0.299 4.051 4.340 0.017 0.000 0.570 2 L C 0.347 177.183 176.870 -0.057 0.000 0.848 2 L CA 1.353 56.164 54.840 -0.049 0.000 0.915 2 L CB -1.980 40.053 42.059 -0.045 0.000 1.889 2 L HN 0.355 nan 8.230 nan 0.000 1.004 3 K N 0.758 121.129 120.400 -0.049 0.000 2.447 3 K HA 0.261 4.591 4.320 0.017 0.000 0.281 3 K C 1.492 178.057 176.600 -0.058 0.000 1.031 3 K CA 0.877 57.134 56.287 -0.049 0.000 1.019 3 K CB 0.079 32.557 32.500 -0.036 0.000 0.918 3 K HN 0.416 nan 8.250 nan 0.000 0.476 4 G N 2.777 111.538 108.800 -0.065 0.000 2.189 4 G HA2 -0.257 3.714 3.960 0.017 0.000 0.267 4 G HA3 -0.257 3.714 3.960 0.017 0.000 0.267 4 G C 0.150 175.000 174.900 -0.084 0.000 0.975 4 G CA 0.290 45.351 45.100 -0.066 0.000 0.644 4 G HN 0.467 nan 8.290 nan 0.000 0.537 5 K N 0.216 120.557 120.400 -0.098 0.000 2.202 5 K HA 0.590 4.921 4.320 0.017 0.000 0.264 5 K C 0.384 176.905 176.600 -0.132 0.000 1.010 5 K CA -0.099 56.125 56.287 -0.105 0.000 0.940 5 K CB 2.074 34.516 32.500 -0.097 0.000 0.983 5 K HN 0.830 nan 8.250 nan 0.000 0.475 6 V N -0.871 118.976 119.914 -0.112 0.000 2.540 6 V HA 0.765 4.896 4.120 0.017 0.000 0.302 6 V C -0.946 175.102 176.094 -0.076 0.000 1.035 6 V CA -0.661 61.553 62.300 -0.143 0.000 0.873 6 V CB 1.514 33.253 31.823 -0.140 0.000 0.992 6 V HN 0.777 nan 8.190 nan 0.000 0.428 7 A N 6.204 128.977 122.820 -0.079 0.000 2.318 7 A HA 0.841 5.171 4.320 0.017 0.000 0.324 7 A C -1.025 176.562 177.584 0.006 0.000 1.170 7 A CA -0.672 51.347 52.037 -0.029 0.000 0.810 7 A CB 1.464 20.446 19.000 -0.030 0.000 1.198 7 A HN 1.474 nan 8.150 nan 0.000 0.484 8 L N 3.832 125.068 121.223 0.021 0.000 2.280 8 L HA 0.627 4.977 4.340 0.017 0.000 0.287 8 L C -0.983 175.906 176.870 0.032 0.000 1.023 8 L CA -0.230 54.632 54.840 0.036 0.000 0.819 8 L CB 1.282 43.359 42.059 0.030 0.000 1.212 8 L HN 0.364 nan 8.230 nan 0.000 0.420 9 V N 4.049 123.988 119.914 0.040 0.000 2.357 9 V HA 0.457 4.587 4.120 0.017 0.000 0.284 9 V C 0.463 176.585 176.094 0.046 0.000 1.018 9 V CA -0.435 61.890 62.300 0.041 0.000 0.841 9 V CB 1.440 33.288 31.823 0.042 0.000 0.991 9 V HN 0.866 nan 8.190 nan 0.000 0.437 10 T N 1.079 115.656 114.554 0.038 0.000 2.897 10 T HA 0.529 4.889 4.350 0.017 0.000 0.294 10 T C 0.974 175.703 174.700 0.048 0.000 1.004 10 T CA 0.372 62.495 62.100 0.037 0.000 1.106 10 T CB 1.300 70.181 68.868 0.023 0.000 0.949 10 T HN 1.930 nan 8.240 nan 0.000 0.520 11 G N 1.423 110.258 108.800 0.058 0.000 2.338 11 G HA2 0.004 3.975 3.960 0.017 0.000 0.296 11 G HA3 0.004 3.975 3.960 0.017 0.000 0.296 11 G C 0.594 175.537 174.900 0.070 0.000 1.040 11 G CA -0.042 45.099 45.100 0.068 0.000 1.004 11 G HN 1.578 nan 8.290 nan 0.000 0.509 12 A N -0.280 122.589 122.820 0.082 0.000 2.387 12 A HA 0.570 4.901 4.320 0.017 0.000 0.234 12 A C 2.197 179.817 177.584 0.060 0.000 1.253 12 A CA 1.394 53.472 52.037 0.068 0.000 0.894 12 A CB -0.109 18.933 19.000 0.070 0.000 0.963 12 A HN 1.575 nan 8.150 nan 0.000 0.508 13 S N 0.232 115.972 115.700 0.065 0.000 2.496 13 S HA 0.135 4.616 4.470 0.017 0.000 0.224 13 S C 0.835 175.445 174.600 0.015 0.000 0.996 13 S CA 0.293 58.513 58.200 0.032 0.000 0.927 13 S CB -0.178 63.037 63.200 0.026 0.000 0.774 13 S HN 0.795 nan 8.310 nan 0.000 0.524 14 R N -1.819 118.695 120.500 0.025 0.000 2.741 14 R HA 0.625 4.975 4.340 0.017 0.000 0.274 14 R C 0.716 177.030 176.300 0.022 0.000 1.029 14 R CA -0.579 55.531 56.100 0.016 0.000 0.880 14 R CB -0.219 30.087 30.300 0.009 0.000 1.264 14 R HN 0.343 nan 8.270 nan 0.000 0.465 15 G N 1.068 109.878 108.800 0.017 0.000 2.622 15 G HA2 -0.382 3.589 3.960 0.017 0.000 0.307 15 G HA3 -0.382 3.589 3.960 0.017 0.000 0.307 15 G C 0.804 175.721 174.900 0.028 0.000 1.226 15 G CA 0.630 45.742 45.100 0.020 0.000 0.997 15 G HN 0.624 nan 8.290 nan 0.000 0.551 16 I N 1.721 122.313 120.570 0.036 0.000 2.179 16 I HA -0.069 4.112 4.170 0.017 0.000 0.242 16 I C 3.146 179.288 176.117 0.042 0.000 1.088 16 I CA 2.033 63.359 61.300 0.043 0.000 1.357 16 I CB -0.742 37.291 38.000 0.054 0.000 1.051 16 I HN 0.633 nan 8.210 nan 0.000 0.409 17 G N 0.420 109.247 108.800 0.044 0.000 2.442 17 G HA2 -0.291 3.679 3.960 0.017 0.000 0.219 17 G HA3 -0.291 3.679 3.960 0.017 0.000 0.219 17 G C 1.770 176.694 174.900 0.040 0.000 1.141 17 G CA 0.807 45.934 45.100 0.045 0.000 0.763 17 G HN 0.306 nan 8.290 nan 0.000 0.554 18 R N 0.558 121.078 120.500 0.034 0.000 2.066 18 R HA 0.080 4.431 4.340 0.017 0.000 0.232 18 R C 2.835 179.150 176.300 0.024 0.000 1.131 18 R CA 1.461 57.578 56.100 0.027 0.000 0.955 18 R CB -0.446 29.866 30.300 0.020 0.000 0.851 18 R HN 0.251 nan 8.270 nan 0.000 0.432 19 A N 1.251 124.086 122.820 0.024 0.000 1.940 19 A HA -0.140 4.190 4.320 0.017 0.000 0.219 19 A C 2.170 179.769 177.584 0.024 0.000 1.176 19 A CA 1.448 53.498 52.037 0.022 0.000 0.631 19 A CB -0.506 18.509 19.000 0.025 0.000 0.814 19 A HN 0.389 nan 8.150 nan 0.000 0.446 20 I N -0.362 120.226 120.570 0.030 0.000 2.179 20 I HA -0.295 3.885 4.170 0.017 0.000 0.242 20 I C 3.017 179.149 176.117 0.025 0.000 1.088 20 I CA 1.089 62.409 61.300 0.033 0.000 1.357 20 I CB -0.405 37.620 38.000 0.042 0.000 1.051 20 I HN 0.370 nan 8.210 nan 0.000 0.409 21 A N 1.091 123.926 122.820 0.025 0.000 1.883 21 A HA -0.205 4.126 4.320 0.017 0.000 0.217 21 A C 2.300 179.890 177.584 0.009 0.000 1.186 21 A CA 1.689 53.738 52.037 0.019 0.000 0.624 21 A CB -0.925 18.092 19.000 0.028 0.000 0.822 21 A HN 0.392 nan 8.150 nan 0.000 0.444 22 I N -0.639 119.938 120.570 0.010 0.000 2.286 22 I HA -0.238 3.943 4.170 0.017 0.000 0.248 22 I C 2.238 178.356 176.117 0.001 0.000 1.115 22 I CA 1.868 63.171 61.300 0.005 0.000 1.392 22 I CB -0.362 37.642 38.000 0.007 0.000 1.065 22 I HN 0.366 nan 8.210 nan 0.000 0.418 23 D N 0.508 120.912 120.400 0.006 0.000 2.103 23 D HA -0.144 4.507 4.640 0.017 0.000 0.199 23 D C 2.068 178.368 176.300 -0.000 0.000 0.978 23 D CA 0.961 54.964 54.000 0.005 0.000 0.829 23 D CB 0.138 40.946 40.800 0.012 0.000 0.981 23 D HN -0.034 nan 8.370 nan 0.000 0.464 24 L N 0.786 122.009 121.223 -0.000 0.000 2.013 24 L HA -0.135 4.215 4.340 0.017 0.000 0.212 24 L C 2.404 179.256 176.870 -0.029 0.000 1.073 24 L CA 1.917 56.750 54.840 -0.012 0.000 0.753 24 L CB -1.310 40.742 42.059 -0.011 0.000 0.890 24 L HN 0.090 nan 8.230 nan 0.000 0.432 25 A N -1.417 121.385 122.820 -0.030 0.000 1.933 25 A HA -0.232 4.098 4.320 0.017 0.000 0.218 25 A C 2.424 179.989 177.584 -0.032 0.000 1.175 25 A CA 1.635 53.647 52.037 -0.041 0.000 0.628 25 A CB -0.464 18.516 19.000 -0.033 0.000 0.814 25 A HN 0.355 nan 8.150 nan 0.000 0.444 26 K N -0.747 119.642 120.400 -0.020 0.000 2.103 26 K HA -0.150 4.180 4.320 0.017 0.000 0.207 26 K C 1.544 178.133 176.600 -0.017 0.000 1.048 26 K CA 1.372 57.650 56.287 -0.015 0.000 0.930 26 K CB -0.051 32.445 32.500 -0.008 0.000 0.716 26 K HN 0.415 nan 8.250 nan 0.000 0.444 27 Q N -1.117 118.672 119.800 -0.019 0.000 2.444 27 Q HA 0.051 4.401 4.340 0.017 0.000 0.206 27 Q C 1.020 177.001 176.000 -0.031 0.000 0.948 27 Q CA 0.878 56.670 55.803 -0.020 0.000 0.946 27 Q CB 1.097 29.827 28.738 -0.015 0.000 1.027 27 Q HN 0.582 nan 8.270 nan 0.000 0.513 28 G N -0.231 108.545 108.800 -0.041 0.000 2.192 28 G HA2 -0.181 3.789 3.960 0.017 0.000 0.193 28 G HA3 -0.181 3.789 3.960 0.017 0.000 0.193 28 G C 0.293 175.145 174.900 -0.080 0.000 0.999 28 G CA -0.133 44.935 45.100 -0.053 0.000 0.659 28 G HN 0.550 nan 8.290 nan 0.000 0.503 29 A N 0.186 122.955 122.820 -0.086 0.000 2.407 29 A HA 0.613 4.944 4.320 0.017 0.000 0.248 29 A C 0.379 177.851 177.584 -0.186 0.000 1.082 29 A CA -0.076 51.886 52.037 -0.126 0.000 0.785 29 A CB 0.259 19.198 19.000 -0.100 0.000 1.020 29 A HN 0.305 nan 8.150 nan 0.000 0.489 30 N N 0.296 118.809 118.700 -0.312 0.000 2.514 30 N HA 0.467 5.218 4.740 0.017 0.000 0.277 30 N C -0.842 174.382 175.510 -0.476 0.000 1.126 30 N CA -0.080 52.639 53.050 -0.551 0.000 0.978 30 N CB 1.475 39.304 38.487 -1.096 0.000 1.106 30 N HN 0.316 nan 8.380 nan 0.000 0.461 31 V N 1.718 121.440 119.914 -0.319 0.000 2.588 31 V HA 0.337 4.468 4.120 0.017 0.000 0.304 31 V C -0.071 176.093 176.094 0.117 0.000 1.042 31 V CA -0.924 61.330 62.300 -0.077 0.000 0.877 31 V CB 2.138 33.944 31.823 -0.029 0.000 0.996 31 V HN 0.269 nan 8.190 nan 0.000 0.425 32 V N 5.175 125.180 119.914 0.151 0.000 2.348 32 V HA 0.261 4.392 4.120 0.017 0.000 0.270 32 V C 0.088 176.252 176.094 0.117 0.000 1.037 32 V CA -0.434 61.976 62.300 0.183 0.000 0.872 32 V CB 1.574 33.494 31.823 0.163 0.000 1.002 32 V HN 0.642 nan 8.190 nan 0.000 0.464 33 V N 6.376 126.367 119.914 0.129 0.000 2.322 33 V HA 0.189 4.319 4.120 0.017 0.000 0.258 33 V C 0.694 176.892 176.094 0.174 0.000 1.074 33 V CA -0.334 62.041 62.300 0.125 0.000 0.909 33 V CB 0.477 32.366 31.823 0.109 0.000 1.090 33 V HN 0.916 nan 8.190 nan 0.000 0.486 34 N N 5.009 123.788 118.700 0.132 0.000 2.529 34 N HA 0.331 5.081 4.740 0.017 0.000 0.278 34 N C -0.990 174.635 175.510 0.190 0.000 1.146 34 N CA -0.176 52.939 53.050 0.108 0.000 0.980 34 N CB 1.489 39.994 38.487 0.030 0.000 1.124 34 N HN 0.653 nan 8.380 nan 0.000 0.458 35 Y N -0.561 119.748 120.300 0.015 0.000 2.615 35 Y HA 0.694 5.254 4.550 0.017 0.000 0.341 35 Y C -0.182 175.725 175.900 0.012 0.000 1.089 35 Y CA -0.952 57.157 58.100 0.013 0.000 1.049 35 Y CB 0.981 39.448 38.460 0.012 0.000 1.296 35 Y HN 0.368 nan 8.280 nan 0.000 0.470 36 A N 1.250 124.113 122.820 0.071 0.000 1.963 36 A HA 0.519 4.849 4.320 0.017 0.000 0.207 36 A C 1.252 178.880 177.584 0.074 0.000 1.243 36 A CA 0.782 52.812 52.037 -0.011 0.000 0.728 36 A CB -0.862 18.150 19.000 0.019 0.000 0.895 36 A HN 1.083 nan 8.150 nan 0.000 0.467 37 G N -0.207 108.716 108.800 0.206 0.000 3.329 37 G HA2 0.218 4.188 3.960 0.017 0.000 0.180 37 G HA3 0.218 4.188 3.960 0.017 0.000 0.180 37 G C 0.031 175.084 174.900 0.255 0.000 1.640 37 G CA -0.279 44.924 45.100 0.172 0.000 1.018 37 G HN 0.341 nan 8.290 nan 0.000 0.581 38 N N 1.484 120.266 118.700 0.136 0.000 2.497 38 N HA 0.003 4.753 4.740 0.017 0.000 0.268 38 N C 1.271 176.733 175.510 -0.080 0.000 1.171 38 N CA 0.239 53.326 53.050 0.062 0.000 0.948 38 N CB 1.309 39.803 38.487 0.012 0.000 1.069 38 N HN 0.653 nan 8.380 nan 0.000 0.460 39 E N 2.164 122.263 120.200 -0.168 0.000 2.482 39 E HA -0.133 4.227 4.350 0.017 0.000 0.196 39 E C 1.287 177.616 176.600 -0.453 0.000 1.047 39 E CA 0.445 56.461 56.400 -0.641 0.000 0.869 39 E CB 0.080 29.605 29.700 -0.292 0.000 0.836 39 E HN 0.630 nan 8.360 nan 0.000 0.520 40 Q N 1.572 121.232 119.800 -0.232 0.000 2.020 40 Q HA -0.177 4.174 4.340 0.017 0.000 0.202 40 Q C 1.933 177.844 176.000 -0.147 0.000 0.982 40 Q CA 1.508 57.221 55.803 -0.150 0.000 0.838 40 Q CB 0.078 28.764 28.738 -0.087 0.000 0.899 40 Q HN 0.240 nan 8.270 nan 0.000 0.423 41 K N -0.160 120.156 120.400 -0.140 0.000 2.063 41 K HA -0.152 4.178 4.320 0.017 0.000 0.208 41 K C 2.048 178.578 176.600 -0.117 0.000 1.048 41 K CA 1.070 57.297 56.287 -0.100 0.000 0.928 41 K CB -0.194 32.264 32.500 -0.069 0.000 0.713 41 K HN 0.231 nan 8.250 nan 0.000 0.442 42 A N 2.164 124.856 122.820 -0.213 0.000 1.902 42 A HA -0.205 4.125 4.320 0.017 0.000 0.217 42 A C 1.807 179.313 177.584 -0.130 0.000 1.181 42 A CA 1.689 53.608 52.037 -0.196 0.000 0.623 42 A CB -0.477 18.261 19.000 -0.438 0.000 0.818 42 A HN 0.262 nan 8.150 nan 0.000 0.443 43 N N 0.057 118.660 118.700 -0.161 0.000 2.166 43 N HA -0.139 4.611 4.740 0.017 0.000 0.186 43 N C 1.608 177.088 175.510 -0.050 0.000 1.019 43 N CA 1.585 54.584 53.050 -0.086 0.000 0.856 43 N CB -0.412 38.022 38.487 -0.088 0.000 0.993 43 N HN 0.692 nan 8.380 nan 0.000 0.426 44 E N 0.106 120.274 120.200 -0.054 0.000 2.077 44 E HA -0.091 4.269 4.350 0.017 0.000 0.193 44 E C 1.944 178.532 176.600 -0.019 0.000 0.989 44 E CA 0.898 57.278 56.400 -0.032 0.000 0.800 44 E CB 0.040 29.721 29.700 -0.033 0.000 0.746 44 E HN 0.062 nan 8.360 nan 0.000 0.452 45 V N 0.818 120.721 119.914 -0.020 0.000 2.295 45 V HA -0.244 3.886 4.120 0.017 0.000 0.246 45 V C 2.338 178.436 176.094 0.007 0.000 1.049 45 V CA 1.350 63.648 62.300 -0.003 0.000 1.024 45 V CB -0.458 31.367 31.823 0.004 0.000 0.648 45 V HN 0.142 nan 8.190 nan 0.000 0.447 46 V N 0.390 120.310 119.914 0.009 0.000 2.332 46 V HA -0.297 3.834 4.120 0.017 0.000 0.248 46 V C 2.323 178.428 176.094 0.019 0.000 1.055 46 V CA 2.330 64.645 62.300 0.026 0.000 1.038 46 V CB -0.747 31.095 31.823 0.032 0.000 0.651 46 V HN 0.570 nan 8.190 nan 0.000 0.450 47 D N -0.491 119.913 120.400 0.007 0.000 2.123 47 D HA -0.190 4.460 4.640 0.017 0.000 0.196 47 D C 2.191 178.494 176.300 0.005 0.000 0.992 47 D CA 1.429 55.431 54.000 0.005 0.000 0.833 47 D CB -0.139 40.659 40.800 -0.003 0.000 0.954 47 D HN 0.556 nan 8.370 nan 0.000 0.455 48 E N -0.082 120.120 120.200 0.003 0.000 2.106 48 E HA -0.083 4.278 4.350 0.017 0.000 0.192 48 E C 2.252 178.854 176.600 0.003 0.000 0.984 48 E CA 0.390 56.791 56.400 0.002 0.000 0.806 48 E CB 0.012 29.712 29.700 0.001 0.000 0.750 48 E HN 0.231 nan 8.360 nan 0.000 0.458 49 I N 0.831 121.404 120.570 0.006 0.000 2.226 49 I HA -0.285 3.895 4.170 0.017 0.000 0.245 49 I C 2.205 178.324 176.117 0.003 0.000 1.100 49 I CA 1.161 62.463 61.300 0.003 0.000 1.374 49 I CB -0.126 37.879 38.000 0.007 0.000 1.057 49 I HN 0.035 nan 8.210 nan 0.000 0.413 50 K N 0.668 121.075 120.400 0.012 0.000 2.097 50 K HA -0.162 4.168 4.320 0.017 0.000 0.205 50 K C 2.121 178.725 176.600 0.007 0.000 1.050 50 K CA 1.056 57.352 56.287 0.014 0.000 0.938 50 K CB -0.122 32.392 32.500 0.022 0.000 0.718 50 K HN 0.216 nan 8.250 nan 0.000 0.442 51 K N 0.974 121.377 120.400 0.005 0.000 2.074 51 K HA -0.160 4.170 4.320 0.017 0.000 0.209 51 K C 1.716 178.316 176.600 -0.000 0.000 1.048 51 K CA 1.375 57.664 56.287 0.002 0.000 0.926 51 K CB -0.188 32.313 32.500 0.001 0.000 0.713 51 K HN 0.126 nan 8.250 nan 0.000 0.444 52 L N -2.883 118.339 121.223 -0.002 0.000 2.627 52 L HA 0.365 4.715 4.340 0.017 0.000 0.232 52 L C 0.817 177.682 176.870 -0.008 0.000 1.150 52 L CA 0.867 55.703 54.840 -0.005 0.000 0.917 52 L CB 0.379 42.434 42.059 -0.006 0.000 1.104 52 L HN 0.237 nan 8.230 nan 0.000 0.445 53 G N -1.657 107.139 108.800 -0.006 0.000 2.194 53 G HA2 -0.272 3.698 3.960 0.017 0.000 0.236 53 G HA3 -0.272 3.698 3.960 0.017 0.000 0.236 53 G C 0.431 175.322 174.900 -0.014 0.000 0.987 53 G CA 0.209 45.304 45.100 -0.008 0.000 0.635 53 G HN 0.597 nan 8.290 nan 0.000 0.520 54 S N -0.509 115.179 115.700 -0.020 0.000 2.719 54 S HA 0.619 5.099 4.470 0.017 0.000 0.285 54 S C -0.669 173.917 174.600 -0.024 0.000 1.137 54 S CA 0.022 58.198 58.200 -0.040 0.000 1.012 54 S CB 1.506 64.670 63.200 -0.060 0.000 1.134 54 S HN 0.348 nan 8.310 nan 0.000 0.544 55 D N -0.336 120.031 120.400 -0.055 0.000 2.433 55 D HA 0.764 5.415 4.640 0.017 0.000 0.236 55 D C -1.093 175.230 176.300 0.040 0.000 1.026 55 D CA -0.208 53.810 54.000 0.029 0.000 0.884 55 D CB 1.838 42.708 40.800 0.117 0.000 1.384 55 D HN 0.679 nan 8.370 nan 0.000 0.477 56 A N 1.581 124.539 122.820 0.230 0.000 2.612 56 A HA 0.736 5.067 4.320 0.017 0.000 0.293 56 A C -1.284 176.479 177.584 0.297 0.000 1.075 56 A CA -0.709 51.497 52.037 0.280 0.000 0.680 56 A CB 0.893 19.964 19.000 0.119 0.000 1.279 56 A HN 0.560 nan 8.150 nan 0.000 0.411 57 I N -1.879 118.852 120.570 0.267 0.000 2.865 57 I HA 0.891 5.072 4.170 0.017 0.000 0.302 57 I C -0.090 176.103 176.117 0.127 0.000 1.140 57 I CA -1.162 60.211 61.300 0.122 0.000 1.021 57 I CB 2.297 40.296 38.000 -0.003 0.000 1.233 57 I HN 0.864 nan 8.210 nan 0.000 0.427 58 A N 4.322 127.213 122.820 0.117 0.000 2.274 58 A HA 0.784 5.114 4.320 0.017 0.000 0.309 58 A C -0.637 177.095 177.584 0.245 0.000 1.226 58 A CA -0.546 51.611 52.037 0.200 0.000 0.853 58 A CB 1.046 20.134 19.000 0.146 0.000 1.146 58 A HN 0.573 nan 8.150 nan 0.000 0.518 59 V N 3.540 123.586 119.914 0.220 0.000 2.531 59 V HA 0.390 4.520 4.120 0.017 0.000 0.301 59 V C 0.301 176.220 176.094 -0.291 0.000 1.034 59 V CA -0.752 61.562 62.300 0.023 0.000 0.865 59 V CB 1.664 33.481 31.823 -0.011 0.000 0.995 59 V HN 0.983 nan 8.190 nan 0.000 0.424 60 R N 3.254 123.472 120.500 -0.470 0.000 2.347 60 R HA 0.668 5.018 4.340 0.017 0.000 0.304 60 R C -0.413 175.685 176.300 -0.338 0.000 1.072 60 R CA 0.206 55.873 56.100 -0.721 0.000 0.980 60 R CB 0.815 30.811 30.300 -0.506 0.000 0.986 60 R HN 0.914 nan 8.270 nan 0.000 0.448 61 A N 4.422 127.064 122.820 -0.296 0.000 2.532 61 A HA 0.215 4.545 4.320 0.017 0.000 0.296 61 A C -1.592 175.926 177.584 -0.109 0.000 1.058 61 A CA -0.951 50.995 52.037 -0.152 0.000 0.729 61 A CB 1.355 20.294 19.000 -0.102 0.000 1.285 61 A HN 0.693 nan 8.150 nan 0.000 0.396 62 D N 2.886 123.243 120.400 -0.071 0.000 2.338 62 D HA 0.212 4.862 4.640 0.017 0.000 0.255 62 D C 1.825 178.110 176.300 -0.025 0.000 1.237 62 D CA 0.274 54.251 54.000 -0.038 0.000 0.883 62 D CB 1.550 42.337 40.800 -0.022 0.000 1.087 62 D HN 0.673 nan 8.370 nan 0.000 0.485 63 V N 1.313 121.218 119.914 -0.017 0.000 2.913 63 V HA -0.104 4.026 4.120 0.017 0.000 0.260 63 V C 1.716 177.814 176.094 0.007 0.000 1.098 63 V CA 1.519 63.815 62.300 -0.007 0.000 1.121 63 V CB -0.581 31.242 31.823 -0.001 0.000 0.714 63 V HN 0.468 nan 8.190 nan 0.000 0.487 64 A N 0.528 123.354 122.820 0.011 0.000 2.238 64 A HA 0.148 4.479 4.320 0.017 0.000 0.208 64 A C 1.205 178.804 177.584 0.026 0.000 1.177 64 A CA 0.442 52.493 52.037 0.025 0.000 0.804 64 A CB -0.555 18.456 19.000 0.018 0.000 0.823 64 A HN 0.623 nan 8.150 nan 0.000 0.482 65 N N 0.182 118.889 118.700 0.012 0.000 2.446 65 N HA 0.430 5.180 4.740 0.017 0.000 0.265 65 N C 0.918 176.431 175.510 0.005 0.000 0.975 65 N CA 0.507 53.563 53.050 0.009 0.000 0.928 65 N CB 1.600 40.086 38.487 -0.003 0.000 1.160 65 N HN 0.051 nan 8.380 nan 0.000 0.495 66 A N 3.763 126.591 122.820 0.014 0.000 1.883 66 A HA -0.188 4.142 4.320 0.017 0.000 0.217 66 A C 1.841 179.422 177.584 -0.004 0.000 1.186 66 A CA 1.589 53.630 52.037 0.007 0.000 0.624 66 A CB -0.552 18.461 19.000 0.021 0.000 0.822 66 A HN 0.880 nan 8.150 nan 0.000 0.444 67 E N -0.358 119.841 120.200 -0.001 0.000 2.077 67 E HA -0.269 4.091 4.350 0.017 0.000 0.193 67 E C 1.410 178.003 176.600 -0.011 0.000 0.989 67 E CA 1.525 57.923 56.400 -0.004 0.000 0.800 67 E CB -0.227 29.472 29.700 -0.002 0.000 0.746 67 E HN 0.518 nan 8.360 nan 0.000 0.452 68 D N 0.052 120.442 120.400 -0.017 0.000 2.104 68 D HA -0.154 4.496 4.640 0.017 0.000 0.194 68 D C 2.046 178.328 176.300 -0.030 0.000 0.994 68 D CA 1.308 55.289 54.000 -0.030 0.000 0.830 68 D CB -0.215 40.562 40.800 -0.039 0.000 0.959 68 D HN 0.090 nan 8.370 nan 0.000 0.452 69 V N 0.453 120.352 119.914 -0.024 0.000 2.295 69 V HA -0.246 3.885 4.120 0.017 0.000 0.246 69 V C 2.466 178.554 176.094 -0.010 0.000 1.049 69 V CA 1.995 64.281 62.300 -0.023 0.000 1.024 69 V CB -0.799 31.006 31.823 -0.029 0.000 0.648 69 V HN 0.243 nan 8.190 nan 0.000 0.447 70 T N 0.421 114.972 114.554 -0.005 0.000 2.684 70 T HA -0.178 4.182 4.350 0.017 0.000 0.267 70 T C 1.833 176.547 174.700 0.022 0.000 1.036 70 T CA 1.725 63.835 62.100 0.016 0.000 1.148 70 T CB -0.400 68.474 68.868 0.010 0.000 0.863 70 T HN 0.435 nan 8.240 nan 0.000 0.436 71 N N 0.942 119.643 118.700 0.003 0.000 2.223 71 N HA -0.024 4.726 4.740 0.017 0.000 0.185 71 N C 1.778 177.277 175.510 -0.018 0.000 1.016 71 N CA 0.855 53.901 53.050 -0.006 0.000 0.863 71 N CB -0.403 38.073 38.487 -0.017 0.000 0.983 71 N HN 0.439 nan 8.380 nan 0.000 0.429 72 M N 0.419 120.006 119.600 -0.023 0.000 2.099 72 M HA -0.096 4.395 4.480 0.017 0.000 0.262 72 M C 1.600 177.883 176.300 -0.028 0.000 1.067 72 M CA 1.285 56.566 55.300 -0.031 0.000 1.124 72 M CB 0.060 32.639 32.600 -0.034 0.000 1.353 72 M HN -0.141 nan 8.290 nan 0.000 0.410 73 V N 0.737 120.645 119.914 -0.010 0.000 2.427 73 V HA -0.263 3.867 4.120 0.017 0.000 0.248 73 V C 2.348 178.389 176.094 -0.088 0.000 1.051 73 V CA 1.997 64.285 62.300 -0.020 0.000 1.048 73 V CB -0.836 31.030 31.823 0.072 0.000 0.666 73 V HN 0.524 nan 8.190 nan 0.000 0.456 74 K N -0.413 119.973 120.400 -0.023 0.000 2.097 74 K HA -0.219 4.111 4.320 0.017 0.000 0.205 74 K C 2.304 178.852 176.600 -0.087 0.000 1.050 74 K CA 1.495 57.760 56.287 -0.036 0.000 0.938 74 K CB -0.069 32.450 32.500 0.032 0.000 0.718 74 K HN 0.469 nan 8.250 nan 0.000 0.442 75 Q N -0.329 119.426 119.800 -0.075 0.000 2.079 75 Q HA -0.129 4.221 4.340 0.017 0.000 0.200 75 Q C 1.696 177.616 176.000 -0.132 0.000 0.974 75 Q CA 1.972 57.717 55.803 -0.096 0.000 0.840 75 Q CB 0.095 28.786 28.738 -0.079 0.000 0.898 75 Q HN 0.336 nan 8.270 nan 0.000 0.430 76 T N 0.088 114.578 114.554 -0.107 0.000 2.635 76 T HA -0.162 4.199 4.350 0.017 0.000 0.267 76 T C 1.833 176.474 174.700 -0.098 0.000 1.040 76 T CA 1.656 63.716 62.100 -0.066 0.000 1.156 76 T CB -0.364 68.484 68.868 -0.033 0.000 0.863 76 T HN 0.096 nan 8.240 nan 0.000 0.430 77 V N 1.693 121.481 119.914 -0.211 0.000 2.427 77 V HA -0.131 4.000 4.120 0.017 0.000 0.248 77 V C 2.305 178.309 176.094 -0.150 0.000 1.051 77 V CA 1.629 63.773 62.300 -0.260 0.000 1.048 77 V CB -0.607 30.861 31.823 -0.591 0.000 0.666 77 V HN 0.378 nan 8.190 nan 0.000 0.456 78 D N 0.014 120.330 120.400 -0.139 0.000 2.097 78 D HA -0.114 4.536 4.640 0.017 0.000 0.197 78 D C 2.125 178.349 176.300 -0.127 0.000 0.984 78 D CA 1.264 55.202 54.000 -0.104 0.000 0.826 78 D CB -0.208 40.537 40.800 -0.092 0.000 0.973 78 D HN 0.298 nan 8.370 nan 0.000 0.460 79 V N -0.435 119.350 119.914 -0.215 0.000 2.346 79 V HA -0.088 4.043 4.120 0.017 0.000 0.244 79 V C 1.737 177.649 176.094 -0.303 0.000 1.037 79 V CA 1.224 63.306 62.300 -0.363 0.000 1.029 79 V CB -0.368 31.065 31.823 -0.650 0.000 0.663 79 V HN 0.154 nan 8.190 nan 0.000 0.454 80 F N -0.348 119.571 119.950 -0.051 0.000 2.695 80 F HA 0.449 4.986 4.527 0.017 0.000 0.303 80 F C 1.852 177.623 175.800 -0.049 0.000 1.091 80 F CA 0.505 58.478 58.000 -0.045 0.000 1.300 80 F CB 0.830 39.803 39.000 -0.045 0.000 1.071 80 F HN 0.310 nan 8.300 nan 0.000 0.578 81 G N 0.826 109.674 108.800 0.081 0.000 2.268 81 G HA2 -0.247 3.724 3.960 0.017 0.000 0.240 81 G HA3 -0.247 3.724 3.960 0.017 0.000 0.240 81 G C 0.079 174.978 174.900 -0.000 0.000 1.010 81 G CA 0.393 45.513 45.100 0.034 0.000 0.618 81 G HN 0.449 nan 8.290 nan 0.000 0.516 82 Q N -2.051 117.745 119.800 -0.006 0.000 2.874 82 Q HA 0.633 4.984 4.340 0.017 0.000 0.303 82 Q C -2.069 173.903 176.000 -0.047 0.000 0.876 82 Q CA -0.499 55.279 55.803 -0.041 0.000 0.765 82 Q CB 1.682 30.441 28.738 0.036 0.000 1.478 82 Q HN 1.195 nan 8.270 nan 0.000 0.434 83 V N 1.091 120.977 119.914 -0.048 0.000 2.525 83 V HA 0.345 4.475 4.120 0.017 0.000 0.299 83 V C -1.047 175.072 176.094 0.042 0.000 1.034 83 V CA -0.209 62.082 62.300 -0.015 0.000 0.863 83 V CB 1.731 33.526 31.823 -0.048 0.000 0.999 83 V HN 0.916 nan 8.190 nan 0.000 0.423 84 D N 5.326 125.738 120.400 0.020 0.000 2.431 84 D HA 0.308 4.958 4.640 0.017 0.000 0.227 84 D C 0.084 176.389 176.300 0.009 0.000 1.030 84 D CA 0.818 54.827 54.000 0.014 0.000 0.897 84 D CB 1.399 42.163 40.800 -0.060 0.000 1.058 84 D HN 0.470 nan 8.370 nan 0.000 0.500 85 I N 1.550 122.121 120.570 0.001 0.000 2.499 85 I HA 0.224 4.405 4.170 0.017 0.000 0.288 85 I C -1.307 174.818 176.117 0.012 0.000 1.048 85 I CA -0.899 60.403 61.300 0.004 0.000 1.062 85 I CB 2.944 40.940 38.000 -0.007 0.000 1.238 85 I HN -0.220 nan 8.210 nan 0.000 0.426 86 L N 8.313 129.547 121.223 0.017 0.000 2.305 86 L HA 0.683 5.033 4.340 0.017 0.000 0.284 86 L C -0.889 175.992 176.870 0.019 0.000 1.013 86 L CA -0.528 54.322 54.840 0.018 0.000 0.819 86 L CB 1.712 43.781 42.059 0.016 0.000 1.227 86 L HN 0.429 nan 8.230 nan 0.000 0.417 87 V N 5.602 125.530 119.914 0.024 0.000 2.378 87 V HA 0.562 4.692 4.120 0.017 0.000 0.288 87 V C -0.710 175.400 176.094 0.028 0.000 1.016 87 V CA -0.529 61.789 62.300 0.030 0.000 0.840 87 V CB 1.352 33.201 31.823 0.044 0.000 0.994 87 V HN 0.841 nan 8.190 nan 0.000 0.431 88 N N 5.318 124.031 118.700 0.022 0.000 2.482 88 N HA 0.182 4.933 4.740 0.017 0.000 0.242 88 N C 0.271 175.797 175.510 0.027 0.000 1.100 88 N CA 0.317 53.379 53.050 0.019 0.000 0.946 88 N CB 0.937 39.430 38.487 0.010 0.000 1.227 88 N HN 0.931 nan 8.380 nan 0.000 0.508 89 N N 0.941 119.662 118.700 0.034 0.000 2.210 89 N HA 0.102 4.852 4.740 0.017 0.000 0.203 89 N C 0.096 175.635 175.510 0.048 0.000 1.175 89 N CA -0.313 52.763 53.050 0.044 0.000 0.894 89 N CB 0.468 38.985 38.487 0.050 0.000 1.041 89 N HN 0.441 nan 8.380 nan 0.000 0.506 90 A N 0.033 122.877 122.820 0.040 0.000 2.520 90 A HA 0.536 4.866 4.320 0.017 0.000 0.235 90 A C 0.595 178.207 177.584 0.046 0.000 1.065 90 A CA 0.749 52.811 52.037 0.041 0.000 0.764 90 A CB -0.307 18.710 19.000 0.029 0.000 1.002 90 A HN 0.394 nan 8.150 nan 0.000 0.502 91 G N -0.419 108.416 108.800 0.058 0.000 2.341 91 G HA2 0.583 4.553 3.960 0.017 0.000 0.300 91 G HA3 0.583 4.553 3.960 0.017 0.000 0.300 91 G C -0.883 174.074 174.900 0.096 0.000 1.706 91 G CA -0.036 45.114 45.100 0.083 0.000 0.916 91 G HN 2.081 nan 8.290 nan 0.000 0.716 92 V N -0.841 119.128 119.914 0.092 0.000 3.019 92 V HA 0.996 5.126 4.120 0.017 0.000 0.317 92 V C 0.348 176.483 176.094 0.070 0.000 1.094 92 V CA -0.120 62.216 62.300 0.060 0.000 1.000 92 V CB 1.747 33.587 31.823 0.029 0.000 1.060 92 V HN 1.688 nan 8.190 nan 0.000 0.443 93 T N 0.211 114.741 114.554 -0.040 0.000 2.885 93 T HA 0.697 5.057 4.350 0.017 0.000 0.285 93 T C -0.586 174.079 174.700 -0.058 0.000 1.019 93 T CA -0.779 61.248 62.100 -0.122 0.000 1.010 93 T CB 1.792 70.444 68.868 -0.360 0.000 1.022 93 T HN 0.804 nan 8.240 nan 0.000 0.466 94 K N 3.001 123.384 120.400 -0.029 0.000 2.814 94 K HA 0.254 4.585 4.320 0.017 0.000 0.205 94 K C -1.311 175.295 176.600 0.010 0.000 1.093 94 K CA -0.559 55.726 56.287 -0.003 0.000 1.035 94 K CB 1.145 33.659 32.500 0.023 0.000 1.220 94 K HN 0.672 nan 8.250 nan 0.000 0.576 95 D N 1.568 121.959 120.400 -0.015 0.000 2.372 95 D HA 0.286 4.937 4.640 0.017 0.000 0.243 95 D C 0.026 176.341 176.300 0.024 0.000 1.121 95 D CA 0.541 54.542 54.000 0.002 0.000 0.898 95 D CB 0.696 41.480 40.800 -0.027 0.000 1.202 95 D HN 0.213 nan 8.370 nan 0.000 0.428 96 N N 0.250 118.976 118.700 0.044 0.000 3.340 96 N HA 0.117 4.867 4.740 0.017 0.000 0.234 96 N C -1.052 174.491 175.510 0.055 0.000 1.196 96 N CA -0.551 52.525 53.050 0.044 0.000 0.958 96 N CB 1.141 39.659 38.487 0.051 0.000 1.608 96 N HN 0.182 nan 8.380 nan 0.000 0.515 97 L N 2.373 123.622 121.223 0.043 0.000 2.514 97 L HA -0.004 4.346 4.340 0.017 0.000 0.280 97 L C 2.043 178.943 176.870 0.049 0.000 1.223 97 L CA -0.418 54.448 54.840 0.044 0.000 0.864 97 L CB 0.345 42.423 42.059 0.031 0.000 1.118 97 L HN 0.538 nan 8.230 nan 0.000 0.494 98 L N 4.177 125.433 121.223 0.054 0.000 2.034 98 L HA -0.256 4.094 4.340 0.017 0.000 0.217 98 L C 2.168 179.053 176.870 0.024 0.000 1.077 98 L CA 2.477 57.345 54.840 0.048 0.000 0.769 98 L CB -0.640 41.441 42.059 0.036 0.000 0.890 98 L HN 0.884 nan 8.230 nan 0.000 0.435 99 M N -2.624 116.986 119.600 0.017 0.000 2.561 99 M HA 0.035 4.525 4.480 0.017 0.000 0.238 99 M C 1.220 177.526 176.300 0.010 0.000 1.131 99 M CA 0.828 56.132 55.300 0.006 0.000 1.046 99 M CB 0.017 32.618 32.600 0.002 0.000 1.532 99 M HN -0.026 nan 8.290 nan 0.000 0.497 100 R N 0.361 120.873 120.500 0.020 0.000 2.344 100 R HA 0.358 4.709 4.340 0.017 0.000 0.209 100 R C 0.359 176.678 176.300 0.032 0.000 0.886 100 R CA 0.075 56.188 56.100 0.022 0.000 1.040 100 R CB -0.083 30.230 30.300 0.022 0.000 1.114 100 R HN 0.482 nan 8.270 nan 0.000 0.547 101 M N 2.626 122.253 119.600 0.045 0.000 2.246 101 M HA 0.036 4.527 4.480 0.017 0.000 0.350 101 M C -0.249 176.091 176.300 0.067 0.000 1.406 101 M CA 0.344 55.687 55.300 0.072 0.000 1.089 101 M CB 0.484 33.152 32.600 0.114 0.000 1.782 101 M HN -0.340 nan 8.290 nan 0.000 0.457 102 K N 3.774 124.219 120.400 0.074 0.000 2.258 102 K HA 0.007 4.338 4.320 0.017 0.000 0.264 102 K C 0.520 177.184 176.600 0.107 0.000 1.007 102 K CA -0.045 56.283 56.287 0.068 0.000 0.941 102 K CB 0.609 33.145 32.500 0.060 0.000 0.966 102 K HN 0.762 nan 8.250 nan 0.000 0.480 103 E N 1.872 122.120 120.200 0.081 0.000 2.110 103 E HA -0.210 4.151 4.350 0.017 0.000 0.193 103 E C 1.328 178.030 176.600 0.170 0.000 0.988 103 E CA 1.194 57.658 56.400 0.107 0.000 0.804 103 E CB 0.331 30.059 29.700 0.047 0.000 0.745 103 E HN 0.586 nan 8.360 nan 0.000 0.458 104 E N 0.710 120.980 120.200 0.117 0.000 2.152 104 E HA -0.221 4.140 4.350 0.017 0.000 0.192 104 E C 1.579 178.246 176.600 0.110 0.000 0.983 104 E CA 1.037 57.500 56.400 0.105 0.000 0.818 104 E CB -0.245 29.496 29.700 0.067 0.000 0.758 104 E HN 0.399 nan 8.360 nan 0.000 0.467 105 E N 0.412 120.684 120.200 0.119 0.000 2.110 105 E HA -0.141 4.219 4.350 0.017 0.000 0.193 105 E C 1.794 178.480 176.600 0.144 0.000 0.988 105 E CA 1.167 57.634 56.400 0.111 0.000 0.804 105 E CB -0.369 29.395 29.700 0.107 0.000 0.745 105 E HN 0.437 nan 8.360 nan 0.000 0.458 106 W N 2.346 123.663 121.300 0.028 0.000 2.354 106 W HA -0.206 4.462 4.660 0.014 0.000 0.315 106 W C 1.233 177.770 176.519 0.030 0.000 1.206 106 W CA 1.566 58.929 57.345 0.030 0.000 1.290 106 W CB -0.289 29.184 29.460 0.022 0.000 1.152 106 W HN 0.045 nan 8.180 nan 0.000 0.489 107 D N -0.237 120.276 120.400 0.189 0.000 2.092 107 D HA -0.217 4.433 4.640 0.017 0.000 0.193 107 D C 2.142 178.421 176.300 -0.035 0.000 0.994 107 D CA 2.725 56.774 54.000 0.080 0.000 0.828 107 D CB -1.058 39.827 40.800 0.141 0.000 0.963 107 D HN 0.141 nan 8.370 nan 0.000 0.450 108 T N 0.227 114.780 114.554 -0.001 0.000 2.720 108 T HA -0.139 4.221 4.350 0.017 0.000 0.268 108 T C 2.084 176.757 174.700 -0.045 0.000 1.037 108 T CA 1.428 63.522 62.100 -0.010 0.000 1.144 108 T CB -0.342 68.534 68.868 0.013 0.000 0.864 108 T HN -0.077 nan 8.240 nan 0.000 0.444 109 V N 1.854 121.720 119.914 -0.080 0.000 2.358 109 V HA -0.078 4.053 4.120 0.017 0.000 0.246 109 V C 2.667 178.653 176.094 -0.179 0.000 1.047 109 V CA 1.302 63.546 62.300 -0.093 0.000 1.035 109 V CB -0.497 31.279 31.823 -0.078 0.000 0.658 109 V HN 0.495 nan 8.190 nan 0.000 0.452 110 I N 0.757 121.130 120.570 -0.329 0.000 2.179 110 I HA -0.173 4.007 4.170 0.017 0.000 0.242 110 I C 2.334 178.356 176.117 -0.159 0.000 1.088 110 I CA 1.556 62.654 61.300 -0.338 0.000 1.357 110 I CB -1.457 36.247 38.000 -0.493 0.000 1.051 110 I HN 0.390 nan 8.210 nan 0.000 0.409 111 N N 0.569 119.207 118.700 -0.103 0.000 2.084 111 N HA -0.127 4.624 4.740 0.017 0.000 0.190 111 N C 1.864 177.363 175.510 -0.018 0.000 1.030 111 N CA 1.790 54.819 53.050 -0.035 0.000 0.849 111 N CB -0.607 37.874 38.487 -0.010 0.000 1.012 111 N HN 0.323 nan 8.380 nan 0.000 0.423 112 T N 1.681 116.221 114.554 -0.024 0.000 2.737 112 T HA 0.008 4.369 4.350 0.017 0.000 0.265 112 T C 1.601 176.297 174.700 -0.007 0.000 1.038 112 T CA 0.834 62.931 62.100 -0.005 0.000 1.144 112 T CB -0.090 68.782 68.868 0.006 0.000 0.866 112 T HN 0.294 nan 8.240 nan 0.000 0.434 113 N N 0.514 119.196 118.700 -0.030 0.000 2.290 113 N HA 0.055 4.805 4.740 0.017 0.000 0.179 113 N C 1.630 177.107 175.510 -0.056 0.000 1.016 113 N CA 0.704 53.728 53.050 -0.045 0.000 0.871 113 N CB 0.026 38.459 38.487 -0.089 0.000 0.987 113 N HN 0.195 nan 8.380 nan 0.000 0.431 114 L N 1.320 122.505 121.223 -0.063 0.000 2.356 114 L HA 0.177 4.527 4.340 0.017 0.000 0.193 114 L C 2.095 178.978 176.870 0.021 0.000 1.087 114 L CA 1.337 56.150 54.840 -0.046 0.000 0.817 114 L CB -0.606 41.400 42.059 -0.089 0.000 1.035 114 L HN -0.195 nan 8.230 nan 0.000 0.482 115 K N -0.473 119.943 120.400 0.026 0.000 2.147 115 K HA -0.113 4.217 4.320 0.017 0.000 0.205 115 K C 1.863 178.552 176.600 0.149 0.000 1.049 115 K CA 1.349 57.703 56.287 0.111 0.000 0.936 115 K CB -0.477 32.068 32.500 0.075 0.000 0.722 115 K HN 0.500 nan 8.250 nan 0.000 0.446 116 G N 0.550 109.392 108.800 0.069 0.000 2.440 116 G HA2 -0.222 3.748 3.960 0.017 0.000 0.218 116 G HA3 -0.222 3.748 3.960 0.017 0.000 0.218 116 G C 1.460 176.382 174.900 0.038 0.000 1.154 116 G CA 0.944 46.070 45.100 0.043 0.000 0.767 116 G HN 0.196 nan 8.290 nan 0.000 0.552 117 V N 0.607 120.549 119.914 0.048 0.000 2.295 117 V HA -0.156 3.974 4.120 0.017 0.000 0.246 117 V C 2.331 178.462 176.094 0.063 0.000 1.049 117 V CA 1.926 64.250 62.300 0.041 0.000 1.024 117 V CB -0.694 31.149 31.823 0.032 0.000 0.648 117 V HN 0.400 nan 8.190 nan 0.000 0.447 118 F N 0.442 120.380 119.950 -0.020 0.000 2.069 118 F HA -0.222 4.315 4.527 0.017 0.000 0.298 118 F C 2.030 177.826 175.800 -0.008 0.000 1.113 118 F CA 1.820 59.810 58.000 -0.015 0.000 1.214 118 F CB -0.573 38.417 39.000 -0.016 0.000 0.978 118 F HN 0.052 nan 8.300 nan 0.000 0.474 119 L N 0.264 121.325 121.223 -0.270 0.000 2.017 119 L HA -0.232 4.118 4.340 0.017 0.000 0.208 119 L C 2.708 179.429 176.870 -0.248 0.000 1.073 119 L CA 1.609 56.237 54.840 -0.352 0.000 0.745 119 L CB -1.577 40.437 42.059 -0.076 0.000 0.894 119 L HN 0.378 nan 8.230 nan 0.000 0.432 120 C N -1.577 117.647 119.300 -0.128 0.000 2.446 120 C HA -0.123 4.347 4.460 0.017 0.000 0.277 120 C C 2.712 177.653 174.990 -0.081 0.000 1.275 120 C CA 1.188 60.160 59.018 -0.076 0.000 1.727 120 C CB -0.958 26.763 27.740 -0.032 0.000 2.010 120 C HN 0.557 nan 8.230 nan 0.000 0.486 121 T N 0.672 115.165 114.554 -0.101 0.000 2.708 121 T HA -0.222 4.138 4.350 0.017 0.000 0.266 121 T C 1.894 176.522 174.700 -0.121 0.000 1.037 121 T CA 1.636 63.687 62.100 -0.082 0.000 1.146 121 T CB -0.261 68.574 68.868 -0.055 0.000 0.865 121 T HN 0.612 nan 8.240 nan 0.000 0.435 122 K N 1.104 121.353 120.400 -0.251 0.000 2.044 122 K HA -0.115 4.215 4.320 0.017 0.000 0.210 122 K C 2.495 179.002 176.600 -0.155 0.000 1.049 122 K CA 1.451 57.577 56.287 -0.269 0.000 0.927 122 K CB -0.371 31.806 32.500 -0.539 0.000 0.713 122 K HN 0.283 nan 8.250 nan 0.000 0.443 123 A N 0.676 123.419 122.820 -0.127 0.000 1.933 123 A HA -0.117 4.213 4.320 0.017 0.000 0.218 123 A C 2.211 179.844 177.584 0.082 0.000 1.175 123 A CA 1.873 53.893 52.037 -0.028 0.000 0.628 123 A CB -0.656 18.338 19.000 -0.009 0.000 0.814 123 A HN 0.343 nan 8.150 nan 0.000 0.444 124 V N -3.525 116.435 119.914 0.077 0.000 2.725 124 V HA -0.045 4.086 4.120 0.017 0.000 0.247 124 V C 2.075 178.253 176.094 0.140 0.000 1.058 124 V CA 1.925 64.330 62.300 0.174 0.000 1.080 124 V CB -0.846 31.037 31.823 0.100 0.000 0.713 124 V HN 0.308 nan 8.190 nan 0.000 0.465 125 S N 0.697 116.418 115.700 0.035 0.000 2.372 125 S HA -0.308 4.172 4.470 0.017 0.000 0.227 125 S C 2.014 176.593 174.600 -0.035 0.000 1.044 125 S CA 2.543 60.742 58.200 -0.002 0.000 1.050 125 S CB -0.637 62.540 63.200 -0.038 0.000 0.901 125 S HN 0.758 nan 8.310 nan 0.000 0.447 126 R N 0.106 120.541 120.500 -0.109 0.000 2.136 126 R HA -0.214 4.136 4.340 0.017 0.000 0.242 126 R C 1.902 178.030 176.300 -0.287 0.000 1.131 126 R CA 2.354 58.288 56.100 -0.276 0.000 0.937 126 R CB -0.522 29.488 30.300 -0.484 0.000 0.863 126 R HN 0.456 nan 8.270 nan 0.000 0.435 127 F N -0.144 119.795 119.950 -0.018 0.000 2.234 127 F HA -0.022 4.515 4.527 0.017 0.000 0.296 127 F C 2.513 178.306 175.800 -0.011 0.000 1.089 127 F CA 0.971 58.965 58.000 -0.010 0.000 1.343 127 F CB -0.195 38.808 39.000 0.005 0.000 1.040 127 F HN 0.015 nan 8.300 nan 0.000 0.498 128 M N -0.716 118.988 119.600 0.174 0.000 2.175 128 M HA -0.202 4.288 4.480 0.017 0.000 0.264 128 M C 2.202 178.514 176.300 0.020 0.000 1.063 128 M CA 1.607 56.969 55.300 0.103 0.000 1.119 128 M CB -0.460 32.200 32.600 0.099 0.000 1.377 128 M HN 0.189 nan 8.290 nan 0.000 0.415 129 M N -0.786 118.813 119.600 -0.001 0.000 2.117 129 M HA -0.195 4.295 4.480 0.017 0.000 0.262 129 M C 2.331 178.601 176.300 -0.050 0.000 1.065 129 M CA 1.580 56.861 55.300 -0.031 0.000 1.114 129 M CB -0.569 32.006 32.600 -0.041 0.000 1.361 129 M HN 0.240 nan 8.290 nan 0.000 0.408 130 R N 1.137 121.608 120.500 -0.048 0.000 2.073 130 R HA -0.198 4.152 4.340 0.017 0.000 0.234 130 R C 2.237 178.491 176.300 -0.075 0.000 1.134 130 R CA 2.034 58.103 56.100 -0.051 0.000 0.952 130 R CB -0.293 29.987 30.300 -0.034 0.000 0.850 130 R HN 0.576 nan 8.270 nan 0.000 0.433 131 Q N 0.205 119.945 119.800 -0.101 0.000 2.369 131 Q HA -0.074 4.276 4.340 0.017 0.000 0.206 131 Q C 0.071 175.799 176.000 -0.453 0.000 0.963 131 Q CA 0.683 56.332 55.803 -0.256 0.000 0.894 131 Q CB 0.076 28.652 28.738 -0.270 0.000 0.965 131 Q HN 0.245 nan 8.270 nan 0.000 0.475 132 R N 1.029 121.367 120.500 -0.270 0.000 3.418 132 R HA -0.157 4.194 4.340 0.017 0.000 0.274 132 R C -1.216 174.992 176.300 -0.154 0.000 1.108 132 R CA 1.088 57.081 56.100 -0.178 0.000 0.741 132 R CB -2.178 28.046 30.300 -0.126 0.000 1.223 132 R HN 0.835 nan 8.270 nan 0.000 0.434 133 H N -3.251 115.830 119.070 0.018 0.000 3.060 133 H HA 0.762 5.328 4.556 0.017 0.000 0.330 133 H C -0.128 175.209 175.328 0.016 0.000 1.305 133 H CA -0.635 55.421 56.048 0.013 0.000 1.209 133 H CB 1.278 31.046 29.762 0.011 0.000 1.913 133 H HN 0.259 nan 8.280 nan 0.000 0.534 134 G N 0.451 109.369 108.800 0.196 0.000 2.387 134 G HA2 0.514 4.484 3.960 0.017 0.000 0.294 134 G HA3 0.514 4.484 3.960 0.017 0.000 0.294 134 G C -1.854 173.072 174.900 0.043 0.000 1.509 134 G CA -1.269 43.898 45.100 0.112 0.000 0.806 134 G HN 0.548 nan 8.290 nan 0.000 0.546 135 R N 0.126 120.639 120.500 0.022 0.000 2.538 135 R HA 0.526 4.876 4.340 0.017 0.000 0.292 135 R C -0.953 175.348 176.300 0.002 0.000 1.008 135 R CA -0.676 55.424 56.100 0.001 0.000 0.896 135 R CB 1.764 32.064 30.300 -0.001 0.000 1.187 135 R HN 0.526 nan 8.270 nan 0.000 0.440 136 I N 2.576 123.136 120.570 -0.016 0.000 2.406 136 I HA 0.377 4.558 4.170 0.017 0.000 0.290 136 I C -0.032 176.062 176.117 -0.037 0.000 0.999 136 I CA -1.207 60.082 61.300 -0.018 0.000 1.124 136 I CB 2.258 40.246 38.000 -0.020 0.000 1.289 136 I HN 0.173 nan 8.210 nan 0.000 0.441 137 V N 6.467 126.375 119.914 -0.009 0.000 2.531 137 V HA 0.541 4.672 4.120 0.017 0.000 0.301 137 V C -0.976 175.123 176.094 0.010 0.000 1.034 137 V CA -0.363 61.933 62.300 -0.006 0.000 0.865 137 V CB 1.793 33.659 31.823 0.071 0.000 0.995 137 V HN 0.676 nan 8.190 nan 0.000 0.424 138 N N 6.690 125.385 118.700 -0.010 0.000 2.421 138 N HA 0.503 5.253 4.740 0.017 0.000 0.285 138 N C -0.680 174.839 175.510 0.016 0.000 1.027 138 N CA -0.457 52.592 53.050 -0.002 0.000 0.918 138 N CB 1.856 40.330 38.487 -0.021 0.000 1.152 138 N HN 0.604 nan 8.380 nan 0.000 0.485 139 I N 2.007 122.592 120.570 0.025 0.000 2.291 139 I HA 0.263 4.443 4.170 0.017 0.000 0.292 139 I C 1.075 177.197 176.117 0.008 0.000 1.064 139 I CA -0.470 60.852 61.300 0.036 0.000 1.269 139 I CB -0.233 37.798 38.000 0.053 0.000 1.418 139 I HN 0.460 nan 8.210 nan 0.000 0.485 140 A N 5.235 128.055 122.820 0.000 0.000 3.699 140 A HA 0.811 5.141 4.320 0.017 0.000 0.167 140 A C 0.256 177.822 177.584 -0.029 0.000 1.780 140 A CA -0.216 51.794 52.037 -0.045 0.000 1.483 140 A CB 0.773 19.746 19.000 -0.046 0.000 1.720 140 A HN 0.595 nan 8.150 nan 0.000 0.671 141 S N -3.288 112.391 115.700 -0.036 0.000 2.558 141 S HA 0.301 4.781 4.470 0.017 0.000 0.277 141 S C 0.107 174.706 174.600 -0.001 0.000 1.143 141 S CA 0.075 58.285 58.200 0.017 0.000 0.865 141 S CB 1.097 64.346 63.200 0.082 0.000 1.102 141 S HN 1.042 nan 8.310 nan 0.000 0.454 142 V N 3.986 123.898 119.914 -0.003 0.000 2.594 142 V HA -0.058 4.073 4.120 0.017 0.000 0.253 142 V C 2.230 178.315 176.094 -0.016 0.000 1.069 142 V CA 2.244 64.525 62.300 -0.031 0.000 1.082 142 V CB -0.178 31.593 31.823 -0.087 0.000 0.680 142 V HN 0.742 nan 8.190 nan 0.000 0.469 143 V N 0.548 120.475 119.914 0.022 0.000 2.594 143 V HA -0.174 3.956 4.120 0.017 0.000 0.253 143 V C 2.479 178.597 176.094 0.040 0.000 1.069 143 V CA 1.994 64.336 62.300 0.069 0.000 1.082 143 V CB -0.803 31.132 31.823 0.186 0.000 0.680 143 V HN 0.644 nan 8.190 nan 0.000 0.469 144 G N -0.921 107.876 108.800 -0.006 0.000 2.471 144 G HA2 -0.144 3.827 3.960 0.017 0.000 0.219 144 G HA3 -0.144 3.827 3.960 0.017 0.000 0.219 144 G C 1.465 176.357 174.900 -0.014 0.000 1.125 144 G CA 1.205 46.284 45.100 -0.035 0.000 0.775 144 G HN 0.464 nan 8.290 nan 0.000 0.548 145 V N 0.835 120.745 119.914 -0.007 0.000 2.685 145 V HA -0.011 4.119 4.120 0.017 0.000 0.244 145 V C 2.876 178.974 176.094 0.006 0.000 1.054 145 V CA 2.101 64.399 62.300 -0.003 0.000 1.076 145 V CB -0.008 31.811 31.823 -0.006 0.000 0.725 145 V HN 0.560 nan 8.190 nan 0.000 0.467 146 T N -2.968 111.593 114.554 0.012 0.000 2.990 146 T HA 0.488 4.848 4.350 0.017 0.000 0.249 146 T C 1.117 175.839 174.700 0.035 0.000 1.039 146 T CA 0.596 62.708 62.100 0.020 0.000 1.036 146 T CB 0.645 69.522 68.868 0.016 0.000 0.994 146 T HN 1.100 nan 8.240 nan 0.000 0.489 147 G N 1.070 109.897 108.800 0.045 0.000 2.814 147 G HA2 0.079 4.050 3.960 0.017 0.000 0.677 147 G HA3 0.079 4.050 3.960 0.017 0.000 0.677 147 G C -0.880 174.070 174.900 0.082 0.000 1.429 147 G CA -0.407 44.731 45.100 0.064 0.000 0.868 147 G HN 0.811 nan 8.290 nan 0.000 0.553 148 N N 0.106 118.864 118.700 0.097 0.000 2.718 148 N HA 0.511 5.261 4.740 0.017 0.000 0.260 148 N C -1.274 174.297 175.510 0.102 0.000 1.089 148 N CA -0.681 52.436 53.050 0.112 0.000 1.021 148 N CB 1.740 40.316 38.487 0.149 0.000 1.618 148 N HN 0.180 nan 8.380 nan 0.000 0.554 149 P HA -0.076 nan 4.420 nan 0.000 0.218 149 P C 1.010 178.352 177.300 0.070 0.000 1.154 149 P CA 1.453 64.595 63.100 0.070 0.000 0.872 149 P CB 0.159 31.894 31.700 0.058 0.000 0.790 150 G N -1.547 107.294 108.800 0.069 0.000 2.985 150 G HA2 -0.075 3.895 3.960 0.017 0.000 0.209 150 G HA3 -0.075 3.895 3.960 0.017 0.000 0.209 150 G C 0.712 175.657 174.900 0.074 0.000 1.165 150 G CA 0.059 45.194 45.100 0.057 0.000 0.776 150 G HN 0.346 nan 8.290 nan 0.000 0.541 151 Q N -0.367 119.497 119.800 0.106 0.000 2.227 151 Q HA 0.386 4.737 4.340 0.017 0.000 0.332 151 Q C 1.565 177.673 176.000 0.179 0.000 0.878 151 Q CA -0.087 55.801 55.803 0.143 0.000 1.120 151 Q CB 1.245 30.084 28.738 0.169 0.000 1.315 151 Q HN 0.249 nan 8.270 nan 0.000 0.414 152 A N 1.947 124.876 122.820 0.183 0.000 1.892 152 A HA -0.303 4.027 4.320 0.017 0.000 0.218 152 A C 1.928 179.680 177.584 0.280 0.000 1.188 152 A CA 2.431 54.611 52.037 0.238 0.000 0.631 152 A CB -0.456 18.700 19.000 0.259 0.000 0.822 152 A HN 0.606 nan 8.150 nan 0.000 0.447 153 N N -1.397 117.448 118.700 0.242 0.000 2.120 153 N HA -0.210 4.540 4.740 0.017 0.000 0.188 153 N C 1.633 177.075 175.510 -0.113 0.000 1.024 153 N CA 2.033 55.033 53.050 -0.084 0.000 0.852 153 N CB -0.925 37.522 38.487 -0.066 0.000 1.003 153 N HN 0.555 nan 8.380 nan 0.000 0.424 154 Y N 1.097 121.349 120.300 -0.080 0.000 2.220 154 Y HA 0.041 4.602 4.550 0.019 0.000 0.291 154 Y C 2.315 178.190 175.900 -0.042 0.000 1.129 154 Y CA 0.849 58.910 58.100 -0.065 0.000 1.161 154 Y CB -0.201 38.249 38.460 -0.016 0.000 0.997 154 Y HN -0.079 nan 8.280 nan 0.000 0.522 155 V N 0.162 120.119 119.914 0.072 0.000 2.295 155 V HA -0.327 3.803 4.120 0.017 0.000 0.246 155 V C 2.642 178.707 176.094 -0.048 0.000 1.049 155 V CA 1.826 64.132 62.300 0.010 0.000 1.024 155 V CB -1.514 30.363 31.823 0.090 0.000 0.648 155 V HN 0.526 nan 8.190 nan 0.000 0.447 156 A N -0.036 122.774 122.820 -0.017 0.000 1.908 156 A HA -0.182 4.148 4.320 0.017 0.000 0.218 156 A C 2.421 179.931 177.584 -0.124 0.000 1.181 156 A CA 2.351 54.374 52.037 -0.023 0.000 0.627 156 A CB -0.840 18.199 19.000 0.065 0.000 0.818 156 A HN 0.587 nan 8.150 nan 0.000 0.445 157 A N -0.569 122.115 122.820 -0.226 0.000 1.877 157 A HA -0.130 4.200 4.320 0.017 0.000 0.216 157 A C 2.077 179.528 177.584 -0.222 0.000 1.186 157 A CA 1.864 53.754 52.037 -0.245 0.000 0.620 157 A CB -0.325 18.502 19.000 -0.289 0.000 0.822 157 A HN 0.336 nan 8.150 nan 0.000 0.443 158 K N -0.034 120.186 120.400 -0.300 0.000 2.155 158 K HA 0.120 4.450 4.320 0.017 0.000 0.203 158 K C 2.200 178.713 176.600 -0.145 0.000 1.052 158 K CA 1.197 57.324 56.287 -0.268 0.000 0.948 158 K CB -0.940 31.326 32.500 -0.390 0.000 0.728 158 K HN 0.435 nan 8.250 nan 0.000 0.448 159 A N 1.147 123.900 122.820 -0.111 0.000 1.877 159 A HA -0.084 4.246 4.320 0.017 0.000 0.216 159 A C 2.485 180.037 177.584 -0.053 0.000 1.186 159 A CA 2.115 54.116 52.037 -0.060 0.000 0.620 159 A CB -1.206 17.775 19.000 -0.031 0.000 0.822 159 A HN 0.354 nan 8.150 nan 0.000 0.443 160 G N -0.540 108.223 108.800 -0.062 0.000 2.440 160 G HA2 -0.156 3.814 3.960 0.017 0.000 0.218 160 G HA3 -0.156 3.814 3.960 0.017 0.000 0.218 160 G C 1.508 176.379 174.900 -0.049 0.000 1.154 160 G CA 1.309 46.378 45.100 -0.050 0.000 0.767 160 G HN 0.336 nan 8.290 nan 0.000 0.552 161 V N 1.080 120.955 119.914 -0.066 0.000 2.343 161 V HA -0.152 3.979 4.120 0.017 0.000 0.247 161 V C 2.783 178.851 176.094 -0.043 0.000 1.051 161 V CA 1.526 63.795 62.300 -0.052 0.000 1.036 161 V CB -0.352 31.430 31.823 -0.069 0.000 0.654 161 V HN 0.408 nan 8.190 nan 0.000 0.451 162 I N 0.626 121.167 120.570 -0.048 0.000 2.226 162 I HA -0.175 4.005 4.170 0.017 0.000 0.245 162 I C 2.547 178.643 176.117 -0.035 0.000 1.100 162 I CA 1.721 62.997 61.300 -0.041 0.000 1.374 162 I CB -0.841 37.137 38.000 -0.037 0.000 1.057 162 I HN 0.414 nan 8.210 nan 0.000 0.413 163 G N 0.805 109.587 108.800 -0.030 0.000 2.402 163 G HA2 -0.234 3.737 3.960 0.017 0.000 0.216 163 G HA3 -0.234 3.737 3.960 0.017 0.000 0.216 163 G C 1.611 176.499 174.900 -0.020 0.000 1.162 163 G CA 0.310 45.396 45.100 -0.024 0.000 0.777 163 G HN 0.225 nan 8.290 nan 0.000 0.539 164 L N 1.257 122.471 121.223 -0.016 0.000 2.131 164 L HA -0.015 4.335 4.340 0.017 0.000 0.210 164 L C 2.853 179.720 176.870 -0.005 0.000 1.092 164 L CA 2.298 57.139 54.840 0.002 0.000 0.759 164 L CB -0.994 41.075 42.059 0.017 0.000 0.903 164 L HN 0.179 nan 8.230 nan 0.000 0.435 165 T N -0.500 114.040 114.554 -0.024 0.000 2.720 165 T HA -0.216 4.144 4.350 0.017 0.000 0.268 165 T C 1.884 176.555 174.700 -0.048 0.000 1.037 165 T CA 1.845 63.919 62.100 -0.043 0.000 1.144 165 T CB -0.103 68.728 68.868 -0.062 0.000 0.864 165 T HN 0.381 nan 8.240 nan 0.000 0.444 166 K N 0.382 120.757 120.400 -0.042 0.000 2.062 166 K HA -0.020 4.310 4.320 0.017 0.000 0.205 166 K C 2.656 179.237 176.600 -0.032 0.000 1.051 166 K CA 1.321 57.583 56.287 -0.042 0.000 0.941 166 K CB -0.324 32.155 32.500 -0.036 0.000 0.719 166 K HN 0.183 nan 8.250 nan 0.000 0.440 167 T N 0.916 115.459 114.554 -0.019 0.000 2.720 167 T HA -0.131 4.229 4.350 0.017 0.000 0.268 167 T C 2.062 176.758 174.700 -0.007 0.000 1.037 167 T CA 1.690 63.785 62.100 -0.008 0.000 1.144 167 T CB -0.192 68.679 68.868 0.004 0.000 0.864 167 T HN 0.147 nan 8.240 nan 0.000 0.444 168 S N 1.355 117.051 115.700 -0.006 0.000 2.356 168 S HA -0.022 4.459 4.470 0.017 0.000 0.223 168 S C 2.612 177.197 174.600 -0.025 0.000 1.032 168 S CA 0.919 59.114 58.200 -0.009 0.000 1.005 168 S CB -0.645 62.550 63.200 -0.008 0.000 0.867 168 S HN 0.592 nan 8.310 nan 0.000 0.449 169 A N 1.936 124.730 122.820 -0.042 0.000 1.892 169 A HA -0.220 4.110 4.320 0.017 0.000 0.218 169 A C 2.068 179.625 177.584 -0.045 0.000 1.188 169 A CA 1.838 53.841 52.037 -0.056 0.000 0.631 169 A CB -0.517 18.437 19.000 -0.077 0.000 0.822 169 A HN 0.475 nan 8.150 nan 0.000 0.447 170 K N -0.738 119.640 120.400 -0.037 0.000 2.103 170 K HA -0.085 4.246 4.320 0.017 0.000 0.204 170 K C 1.944 178.532 176.600 -0.020 0.000 1.052 170 K CA 1.377 57.646 56.287 -0.030 0.000 0.945 170 K CB -0.112 32.373 32.500 -0.025 0.000 0.722 170 K HN 0.605 nan 8.250 nan 0.000 0.443 171 E N 0.070 120.261 120.200 -0.015 0.000 2.216 171 E HA -0.085 4.276 4.350 0.017 0.000 0.192 171 E C 1.085 177.678 176.600 -0.012 0.000 0.988 171 E CA 0.586 56.981 56.400 -0.009 0.000 0.834 171 E CB 0.298 29.997 29.700 -0.002 0.000 0.772 171 E HN 0.065 nan 8.360 nan 0.000 0.479 172 L N -0.423 120.791 121.223 -0.015 0.000 2.616 172 L HA 0.229 4.580 4.340 0.017 0.000 0.229 172 L C 1.907 178.770 176.870 -0.012 0.000 1.110 172 L CA 0.358 55.190 54.840 -0.013 0.000 0.884 172 L CB -0.395 41.657 42.059 -0.013 0.000 1.115 172 L HN -0.039 nan 8.230 nan 0.000 0.481 173 A N 0.124 122.934 122.820 -0.017 0.000 1.917 173 A HA -0.247 4.083 4.320 0.017 0.000 0.219 173 A C 2.390 179.972 177.584 -0.003 0.000 1.182 173 A CA 2.154 54.182 52.037 -0.015 0.000 0.633 173 A CB -0.690 18.296 19.000 -0.024 0.000 0.819 173 A HN 0.521 nan 8.150 nan 0.000 0.448 174 S N -1.247 114.451 115.700 -0.004 0.000 2.507 174 S HA -0.026 4.454 4.470 0.017 0.000 0.235 174 S C 1.326 175.925 174.600 -0.002 0.000 0.988 174 S CA 0.696 58.895 58.200 -0.001 0.000 0.944 174 S CB -0.117 63.081 63.200 -0.004 0.000 0.762 174 S HN 0.467 nan 8.310 nan 0.000 0.526 175 R N 1.387 121.885 120.500 -0.003 0.000 2.586 175 R HA 0.276 4.626 4.340 0.017 0.000 0.336 175 R C -0.378 175.927 176.300 0.008 0.000 1.060 175 R CA -0.161 55.935 56.100 -0.007 0.000 1.079 175 R CB -0.725 29.566 30.300 -0.015 0.000 1.317 175 R HN 0.358 nan 8.270 nan 0.000 0.568 176 N N 0.798 119.510 118.700 0.019 0.000 2.735 176 N HA -0.207 4.543 4.740 0.017 0.000 0.248 176 N C -0.556 174.984 175.510 0.050 0.000 1.083 176 N CA 0.928 54.002 53.050 0.040 0.000 0.703 176 N CB -1.576 36.945 38.487 0.057 0.000 1.005 176 N HN 0.364 nan 8.380 nan 0.000 0.550 177 I N 0.396 120.983 120.570 0.027 0.000 2.378 177 I HA 0.243 4.424 4.170 0.017 0.000 0.291 177 I C 0.814 176.927 176.117 -0.007 0.000 0.992 177 I CA -0.629 60.685 61.300 0.023 0.000 1.154 177 I CB 1.768 39.779 38.000 0.018 0.000 1.315 177 I HN 0.072 nan 8.210 nan 0.000 0.448 178 T N 3.358 117.900 114.554 -0.020 0.000 2.902 178 T HA 0.757 5.118 4.350 0.017 0.000 0.283 178 T C -0.520 174.131 174.700 -0.081 0.000 1.009 178 T CA -0.681 61.383 62.100 -0.059 0.000 1.051 178 T CB 1.740 70.565 68.868 -0.071 0.000 0.999 178 T HN 0.236 nan 8.240 nan 0.000 0.474 179 V N 3.816 123.661 119.914 -0.116 0.000 2.524 179 V HA 0.564 4.694 4.120 0.017 0.000 0.297 179 V C -0.707 175.263 176.094 -0.207 0.000 1.035 179 V CA -0.907 61.316 62.300 -0.128 0.000 0.867 179 V CB 1.417 33.191 31.823 -0.081 0.000 1.004 179 V HN 0.979 nan 8.190 nan 0.000 0.426 180 N N 2.069 120.597 118.700 -0.287 0.000 2.571 180 N HA 0.863 5.613 4.740 0.017 0.000 0.273 180 N C -0.838 174.497 175.510 -0.291 0.000 1.340 180 N CA -0.475 52.308 53.050 -0.445 0.000 0.789 180 N CB 2.801 40.642 38.487 -1.076 0.000 1.514 180 N HN 0.776 nan 8.380 nan 0.000 0.499 181 A N 0.704 123.386 122.820 -0.230 0.000 2.386 181 A HA 0.755 5.086 4.320 0.017 0.000 0.311 181 A C -0.832 176.786 177.584 0.058 0.000 1.068 181 A CA -0.503 51.496 52.037 -0.063 0.000 0.743 181 A CB 0.740 19.713 19.000 -0.044 0.000 1.258 181 A HN 0.566 nan 8.150 nan 0.000 0.429 182 I N 1.522 122.163 120.570 0.118 0.000 2.377 182 I HA 0.528 4.709 4.170 0.017 0.000 0.293 182 I C 0.514 176.682 176.117 0.086 0.000 0.987 182 I CA -0.157 61.240 61.300 0.163 0.000 1.185 182 I CB 2.092 40.208 38.000 0.193 0.000 1.341 182 I HN 0.697 nan 8.210 nan 0.000 0.455 183 A N 8.354 131.217 122.820 0.071 0.000 2.511 183 A HA 0.673 5.003 4.320 0.017 0.000 0.340 183 A C -2.580 175.025 177.584 0.036 0.000 1.396 183 A CA -1.584 50.476 52.037 0.038 0.000 0.887 183 A CB -0.270 18.741 19.000 0.019 0.000 1.145 183 A HN 0.323 nan 8.150 nan 0.000 0.497 184 P HA 0.231 nan 4.420 nan 0.000 0.269 184 P C 0.927 178.233 177.300 0.010 0.000 1.209 184 P CA 0.336 63.464 63.100 0.046 0.000 0.776 184 P CB 1.149 32.895 31.700 0.077 0.000 0.876 185 G N 1.268 110.055 108.800 -0.022 0.000 3.086 185 G HA2 0.255 4.225 3.960 0.017 0.000 0.159 185 G HA3 0.255 4.225 3.960 0.017 0.000 0.159 185 G C -0.868 174.010 174.900 -0.038 0.000 1.654 185 G CA -0.221 44.784 45.100 -0.159 0.000 1.078 185 G HN 0.322 nan 8.290 nan 0.000 0.558 186 F N 1.276 121.313 119.950 0.145 0.000 2.368 186 F HA 0.451 4.994 4.527 0.026 0.000 0.362 186 F C 0.105 176.004 175.800 0.166 0.000 1.137 186 F CA -1.381 56.714 58.000 0.158 0.000 1.161 186 F CB 0.714 39.899 39.000 0.308 0.000 1.265 186 F HN -0.134 nan 8.300 nan 0.000 0.530 187 I N 2.753 123.468 120.570 0.242 0.000 2.377 187 I HA 0.304 4.484 4.170 0.017 0.000 0.293 187 I C 1.324 177.466 176.117 0.042 0.000 0.987 187 I CA -0.634 60.753 61.300 0.145 0.000 1.185 187 I CB 1.135 39.199 38.000 0.106 0.000 1.341 187 I HN 0.592 nan 8.210 nan 0.000 0.455 188 A N 4.919 127.765 122.820 0.043 0.000 1.903 188 A HA -0.242 4.088 4.320 0.017 0.000 0.219 188 A C 2.041 179.594 177.584 -0.053 0.000 1.191 188 A CA 2.840 54.858 52.037 -0.033 0.000 0.638 188 A CB -1.040 17.980 19.000 0.032 0.000 0.823 188 A HN 0.836 nan 8.150 nan 0.000 0.451 189 T N -3.232 111.314 114.554 -0.013 0.000 3.072 189 T HA -0.053 4.308 4.350 0.017 0.000 0.266 189 T C 0.958 175.642 174.700 -0.027 0.000 1.127 189 T CA 1.370 63.460 62.100 -0.017 0.000 1.107 189 T CB -0.277 68.593 68.868 0.004 0.000 0.910 189 T HN 0.337 nan 8.240 nan 0.000 0.513 190 D N 0.775 121.158 120.400 -0.028 0.000 2.355 190 D HA 0.209 4.860 4.640 0.017 0.000 0.218 190 D C 1.119 177.364 176.300 -0.092 0.000 1.004 190 D CA 0.572 54.552 54.000 -0.034 0.000 0.880 190 D CB 0.011 40.820 40.800 0.015 0.000 0.911 190 D HN 0.488 nan 8.370 nan 0.000 0.528 191 M N -0.598 118.918 119.600 -0.139 0.000 2.596 191 M HA 0.093 4.583 4.480 0.017 0.000 0.364 191 M C 1.164 177.359 176.300 -0.176 0.000 1.158 191 M CA -0.034 55.138 55.300 -0.214 0.000 0.940 191 M CB 0.916 33.288 32.600 -0.380 0.000 1.388 191 M HN -0.230 nan 8.290 nan 0.000 0.522 192 T N 0.067 114.550 114.554 -0.118 0.000 2.635 192 T HA -0.155 4.205 4.350 0.017 0.000 0.267 192 T C 1.185 175.830 174.700 -0.092 0.000 1.040 192 T CA 1.469 63.515 62.100 -0.091 0.000 1.156 192 T CB -0.181 68.650 68.868 -0.061 0.000 0.863 192 T HN 0.378 nan 8.240 nan 0.000 0.430 193 D N 1.036 121.380 120.400 -0.092 0.000 2.363 193 D HA 0.044 4.695 4.640 0.017 0.000 0.226 193 D C 0.283 176.525 176.300 -0.096 0.000 1.020 193 D CA 0.222 54.173 54.000 -0.082 0.000 0.892 193 D CB -0.048 40.708 40.800 -0.072 0.000 0.900 193 D HN 0.229 nan 8.370 nan 0.000 0.531 194 V N 2.852 122.688 119.914 -0.130 0.000 2.071 194 V HA -0.009 4.121 4.120 0.017 0.000 0.254 194 V C 1.539 177.566 176.094 -0.113 0.000 1.456 194 V CA -0.012 62.203 62.300 -0.141 0.000 1.383 194 V CB 0.309 32.001 31.823 -0.218 0.000 1.433 194 V HN 0.063 nan 8.190 nan 0.000 0.499 195 L N 0.764 121.940 121.223 -0.078 0.000 2.240 195 L HA 0.108 4.458 4.340 0.017 0.000 0.211 195 L C 1.344 178.189 176.870 -0.042 0.000 1.106 195 L CA 1.143 55.949 54.840 -0.055 0.000 0.793 195 L CB -0.584 41.450 42.059 -0.042 0.000 0.927 195 L HN 0.613 nan 8.230 nan 0.000 0.446 196 D N 0.891 121.266 120.400 -0.042 0.000 2.371 196 D HA -0.054 4.597 4.640 0.017 0.000 0.256 196 D C 0.829 177.118 176.300 -0.018 0.000 1.193 196 D CA 0.090 54.074 54.000 -0.027 0.000 0.881 196 D CB 1.421 42.204 40.800 -0.028 0.000 1.143 196 D HN 0.211 nan 8.370 nan 0.000 0.473 197 E N 2.837 123.034 120.200 -0.005 0.000 2.160 197 E HA -0.236 4.125 4.350 0.017 0.000 0.195 197 E C 1.518 178.126 176.600 0.013 0.000 0.991 197 E CA 1.174 57.579 56.400 0.009 0.000 0.810 197 E CB 0.059 29.765 29.700 0.010 0.000 0.742 197 E HN 0.560 nan 8.360 nan 0.000 0.466 198 N N 0.252 118.955 118.700 0.005 0.000 2.080 198 N HA -0.098 4.652 4.740 0.017 0.000 0.189 198 N C 1.647 177.162 175.510 0.008 0.000 1.036 198 N CA 0.970 54.024 53.050 0.007 0.000 0.846 198 N CB 0.067 38.556 38.487 0.003 0.000 1.015 198 N HN 0.043 nan 8.380 nan 0.000 0.423 199 I N 0.290 120.857 120.570 -0.006 0.000 2.493 199 I HA -0.195 3.985 4.170 0.017 0.000 0.254 199 I C 2.305 178.413 176.117 -0.015 0.000 1.160 199 I CA 0.798 62.086 61.300 -0.019 0.000 1.445 199 I CB -0.124 37.850 38.000 -0.044 0.000 1.086 199 I HN 0.202 nan 8.210 nan 0.000 0.433 200 K N 1.172 121.576 120.400 0.007 0.000 2.007 200 K HA -0.110 4.220 4.320 0.017 0.000 0.206 200 K C 2.296 178.985 176.600 0.150 0.000 1.047 200 K CA 1.350 57.684 56.287 0.079 0.000 0.937 200 K CB -0.163 32.386 32.500 0.081 0.000 0.718 200 K HN 0.250 nan 8.250 nan 0.000 0.438 201 A N 0.964 123.835 122.820 0.084 0.000 1.986 201 A HA -0.223 4.107 4.320 0.017 0.000 0.220 201 A C 1.923 179.535 177.584 0.047 0.000 1.171 201 A CA 1.939 54.009 52.037 0.055 0.000 0.640 201 A CB -0.442 18.577 19.000 0.032 0.000 0.811 201 A HN 0.337 nan 8.150 nan 0.000 0.451 202 E N -0.568 119.664 120.200 0.053 0.000 2.051 202 E HA -0.031 4.330 4.350 0.017 0.000 0.189 202 E C 2.050 178.705 176.600 0.091 0.000 0.979 202 E CA 1.166 57.599 56.400 0.055 0.000 0.803 202 E CB -0.362 29.364 29.700 0.043 0.000 0.761 202 E HN 0.622 nan 8.360 nan 0.000 0.451 203 M N -0.291 119.377 119.600 0.113 0.000 2.089 203 M HA -0.237 4.254 4.480 0.017 0.000 0.257 203 M C 2.042 178.491 176.300 0.249 0.000 1.071 203 M CA 1.316 56.746 55.300 0.217 0.000 1.096 203 M CB -0.390 32.257 32.600 0.078 0.000 1.330 203 M HN 0.152 nan 8.290 nan 0.000 0.403 204 L N 0.343 121.623 121.223 0.095 0.000 2.083 204 L HA -0.160 4.190 4.340 0.017 0.000 0.209 204 L C 2.235 179.071 176.870 -0.056 0.000 1.083 204 L CA 1.843 56.601 54.840 -0.136 0.000 0.752 204 L CB -0.549 41.357 42.059 -0.255 0.000 0.899 204 L HN 0.174 nan 8.230 nan 0.000 0.433 205 K N -1.135 119.266 120.400 0.000 0.000 2.152 205 K HA -0.162 4.168 4.320 0.017 0.000 0.206 205 K C 1.745 178.360 176.600 0.024 0.000 1.048 205 K CA 0.921 57.213 56.287 0.008 0.000 0.933 205 K CB -0.232 32.280 32.500 0.021 0.000 0.721 205 K HN 0.196 nan 8.250 nan 0.000 0.447 206 L N 0.661 121.922 121.223 0.064 0.000 2.465 206 L HA 0.021 4.371 4.340 0.017 0.000 0.224 206 L C 0.720 177.611 176.870 0.035 0.000 1.145 206 L CA 1.084 55.966 54.840 0.070 0.000 0.834 206 L CB -0.201 41.941 42.059 0.138 0.000 0.944 206 L HN 0.057 nan 8.230 nan 0.000 0.451 207 I N -0.059 120.521 120.570 0.016 0.000 2.354 207 I HA 0.178 4.358 4.170 0.017 0.000 0.286 207 I C -1.302 174.795 176.117 -0.032 0.000 1.007 207 I CA -1.597 59.695 61.300 -0.014 0.000 1.167 207 I CB 1.430 39.414 38.000 -0.027 0.000 1.320 207 I HN -0.122 nan 8.210 nan 0.000 0.458 208 P HA -0.207 nan 4.420 nan 0.000 0.217 208 P C 1.468 178.748 177.300 -0.034 0.000 1.148 208 P CA 1.059 64.143 63.100 -0.026 0.000 0.828 208 P CB 0.293 31.981 31.700 -0.021 0.000 0.783 209 A N 0.052 122.850 122.820 -0.037 0.000 2.125 209 A HA 0.203 4.533 4.320 0.017 0.000 0.219 209 A C 1.489 179.037 177.584 -0.060 0.000 1.156 209 A CA 1.267 53.280 52.037 -0.040 0.000 0.671 209 A CB -1.364 17.616 19.000 -0.032 0.000 0.794 209 A HN 0.201 nan 8.150 nan 0.000 0.459 210 A N -1.766 121.005 122.820 -0.082 0.000 2.860 210 A HA -0.167 4.164 4.320 0.017 0.000 0.267 210 A C 0.260 177.742 177.584 -0.171 0.000 1.421 210 A CA 1.515 53.484 52.037 -0.114 0.000 0.831 210 A CB -2.457 16.497 19.000 -0.076 0.000 1.041 210 A HN 1.696 nan 8.150 nan 0.000 0.623 211 Q N -1.987 117.689 119.800 -0.207 0.000 2.527 211 Q HA 0.754 5.104 4.340 0.017 0.000 0.280 211 Q C -0.575 175.284 176.000 -0.236 0.000 0.977 211 Q CA -1.094 54.563 55.803 -0.244 0.000 0.837 211 Q CB 0.885 29.570 28.738 -0.089 0.000 1.454 211 Q HN 0.507 nan 8.270 nan 0.000 0.387 212 F N 0.662 120.650 119.950 0.062 0.000 2.406 212 F HA 0.566 5.091 4.527 -0.004 0.000 0.327 212 F C 1.411 177.247 175.800 0.060 0.000 1.153 212 F CA 0.483 58.534 58.000 0.085 0.000 1.218 212 F CB 0.849 39.898 39.000 0.082 0.000 1.215 212 F HN 0.764 nan 8.300 nan 0.000 0.570 213 G N 0.442 109.409 108.800 0.278 0.000 2.588 213 G HA2 0.470 4.441 3.960 0.017 0.000 0.281 213 G HA3 0.470 4.441 3.960 0.017 0.000 0.281 213 G C -1.144 173.836 174.900 0.134 0.000 1.236 213 G CA -0.611 44.582 45.100 0.154 0.000 0.969 213 G HN 0.715 nan 8.290 nan 0.000 0.504 214 E N -1.525 118.726 120.200 0.085 0.000 2.299 214 E HA 0.591 4.952 4.350 0.017 0.000 0.265 214 E C 0.845 177.477 176.600 0.052 0.000 0.911 214 E CA -0.458 55.981 56.400 0.065 0.000 0.789 214 E CB 1.811 31.541 29.700 0.050 0.000 1.246 214 E HN 0.394 nan 8.360 nan 0.000 0.427 215 A N 1.279 124.124 122.820 0.043 0.000 1.940 215 A HA -0.273 4.057 4.320 0.017 0.000 0.219 215 A C 2.091 179.695 177.584 0.034 0.000 1.176 215 A CA 2.069 54.129 52.037 0.039 0.000 0.631 215 A CB -0.711 18.308 19.000 0.032 0.000 0.814 215 A HN 0.650 nan 8.150 nan 0.000 0.446 216 Q N 0.309 120.126 119.800 0.028 0.000 2.226 216 Q HA -0.161 4.189 4.340 0.017 0.000 0.204 216 Q C 1.215 177.225 176.000 0.017 0.000 0.975 216 Q CA 1.842 57.657 55.803 0.020 0.000 0.866 216 Q CB -0.371 28.376 28.738 0.015 0.000 0.915 216 Q HN 0.647 nan 8.270 nan 0.000 0.440 217 D N -0.441 119.972 120.400 0.020 0.000 2.144 217 D HA -0.143 4.507 4.640 0.017 0.000 0.199 217 D C 1.562 177.871 176.300 0.014 0.000 0.984 217 D CA 0.966 54.974 54.000 0.013 0.000 0.834 217 D CB 0.056 40.869 40.800 0.021 0.000 0.955 217 D HN 0.308 nan 8.370 nan 0.000 0.465 218 I N 1.213 121.802 120.570 0.031 0.000 2.233 218 I HA -0.113 4.067 4.170 0.017 0.000 0.243 218 I C 2.581 178.723 176.117 0.043 0.000 1.093 218 I CA 0.466 61.791 61.300 0.043 0.000 1.380 218 I CB -1.487 36.547 38.000 0.055 0.000 1.067 218 I HN -0.141 nan 8.210 nan 0.000 0.413 219 A N 1.358 124.200 122.820 0.036 0.000 1.892 219 A HA -0.303 4.027 4.320 0.017 0.000 0.218 219 A C 2.242 179.843 177.584 0.028 0.000 1.188 219 A CA 2.271 54.329 52.037 0.035 0.000 0.631 219 A CB -1.310 17.706 19.000 0.027 0.000 0.822 219 A HN 0.589 nan 8.150 nan 0.000 0.447 220 N N 0.116 118.823 118.700 0.012 0.000 2.037 220 N HA -0.240 4.510 4.740 0.017 0.000 0.196 220 N C 1.916 177.421 175.510 -0.008 0.000 1.034 220 N CA 1.896 54.943 53.050 -0.005 0.000 0.861 220 N CB -0.252 38.217 38.487 -0.030 0.000 1.039 220 N HN 0.424 nan 8.380 nan 0.000 0.427 221 A N 0.636 123.443 122.820 -0.021 0.000 1.897 221 A HA -0.007 4.324 4.320 0.017 0.000 0.215 221 A C 2.490 180.076 177.584 0.002 0.000 1.181 221 A CA 1.053 53.052 52.037 -0.063 0.000 0.620 221 A CB -0.649 18.324 19.000 -0.045 0.000 0.821 221 A HN 0.231 nan 8.150 nan 0.000 0.443 222 V N -0.224 119.741 119.914 0.085 0.000 2.295 222 V HA -0.235 3.895 4.120 0.017 0.000 0.246 222 V C 2.750 178.919 176.094 0.125 0.000 1.049 222 V CA 2.526 64.916 62.300 0.150 0.000 1.024 222 V CB -1.219 30.672 31.823 0.113 0.000 0.648 222 V HN 0.590 nan 8.190 nan 0.000 0.447 223 T N 0.087 114.690 114.554 0.081 0.000 2.788 223 T HA -0.204 4.157 4.350 0.017 0.000 0.268 223 T C 1.652 176.398 174.700 0.077 0.000 1.044 223 T CA 1.960 64.099 62.100 0.066 0.000 1.139 223 T CB -0.396 68.501 68.868 0.048 0.000 0.867 223 T HN 0.487 nan 8.240 nan 0.000 0.454 224 F N 1.095 120.991 119.950 -0.090 0.000 2.102 224 F HA -0.021 4.516 4.527 0.017 0.000 0.298 224 F C 1.751 177.511 175.800 -0.067 0.000 1.105 224 F CA 1.090 59.005 58.000 -0.141 0.000 1.239 224 F CB -0.663 38.163 39.000 -0.290 0.000 0.991 224 F HN 0.191 nan 8.300 nan 0.000 0.474 225 F N 0.121 120.006 119.950 -0.107 0.000 2.186 225 F HA -0.098 4.439 4.527 0.016 0.000 0.299 225 F C 2.528 178.233 175.800 -0.157 0.000 1.090 225 F CA 0.528 58.410 58.000 -0.196 0.000 1.307 225 F CB -0.643 38.337 39.000 -0.033 0.000 1.019 225 F HN 0.086 nan 8.300 nan 0.000 0.489 226 A N -0.281 122.595 122.820 0.093 0.000 2.168 226 A HA -0.057 4.273 4.320 0.017 0.000 0.215 226 A C 1.297 178.868 177.584 -0.023 0.000 1.152 226 A CA 0.771 52.827 52.037 0.031 0.000 0.716 226 A CB -0.809 18.211 19.000 0.032 0.000 0.794 226 A HN 0.298 nan 8.150 nan 0.000 0.465 227 S N -0.531 115.133 115.700 -0.060 0.000 2.610 227 S HA 0.262 4.742 4.470 0.017 0.000 0.273 227 S C 0.207 174.756 174.600 -0.084 0.000 1.274 227 S CA -0.238 57.919 58.200 -0.072 0.000 1.023 227 S CB 0.961 64.117 63.200 -0.073 0.000 0.962 227 S HN 0.247 nan 8.310 nan 0.000 0.523 228 D N 1.319 121.682 120.400 -0.061 0.000 2.221 228 D HA -0.088 4.562 4.640 0.017 0.000 0.204 228 D C 1.808 178.082 176.300 -0.043 0.000 0.982 228 D CA 1.389 55.361 54.000 -0.047 0.000 0.857 228 D CB -0.243 40.534 40.800 -0.037 0.000 0.934 228 D HN 0.656 nan 8.370 nan 0.000 0.475 229 Q N -0.043 119.723 119.800 -0.057 0.000 2.230 229 Q HA -0.020 4.331 4.340 0.017 0.000 0.202 229 Q C 1.682 177.642 176.000 -0.067 0.000 0.963 229 Q CA 0.893 56.672 55.803 -0.039 0.000 0.866 229 Q CB -0.067 28.665 28.738 -0.010 0.000 0.931 229 Q HN 0.209 nan 8.270 nan 0.000 0.452 230 S N 0.474 116.063 115.700 -0.184 0.000 2.803 230 S HA 0.006 4.487 4.470 0.017 0.000 0.228 230 S C 1.264 175.839 174.600 -0.041 0.000 0.953 230 S CA -0.214 57.855 58.200 -0.218 0.000 0.983 230 S CB -0.261 62.596 63.200 -0.571 0.000 0.784 230 S HN 0.404 nan 8.310 nan 0.000 0.498 231 K N -0.220 120.184 120.400 0.007 0.000 2.218 231 K HA -0.196 4.135 4.320 0.017 0.000 0.205 231 K C 1.232 177.909 176.600 0.129 0.000 1.046 231 K CA 1.272 57.591 56.287 0.054 0.000 0.933 231 K CB -0.574 31.962 32.500 0.061 0.000 0.728 231 K HN 0.503 nan 8.250 nan 0.000 0.454 232 Y N 1.617 121.914 120.300 -0.005 0.000 2.470 232 Y HA 0.339 4.900 4.550 0.017 0.000 0.284 232 Y C -0.073 175.839 175.900 0.020 0.000 1.188 232 Y CA -1.110 56.995 58.100 0.009 0.000 1.269 232 Y CB 0.282 38.753 38.460 0.018 0.000 1.094 232 Y HN -0.070 nan 8.280 nan 0.000 0.518 233 I N 0.474 121.056 120.570 0.020 0.000 2.330 233 I HA 0.317 4.497 4.170 0.017 0.000 0.289 233 I C -0.013 176.040 176.117 -0.106 0.000 1.001 233 I CA -0.304 60.988 61.300 -0.013 0.000 1.193 233 I CB 1.551 39.640 38.000 0.149 0.000 1.345 233 I HN -0.151 nan 8.210 nan 0.000 0.461 234 T N 3.490 117.952 114.554 -0.154 0.000 2.932 234 T HA 0.548 4.908 4.350 0.017 0.000 0.318 234 T C 0.409 175.017 174.700 -0.154 0.000 1.265 234 T CA 0.308 62.307 62.100 -0.169 0.000 1.036 234 T CB 1.534 70.318 68.868 -0.141 0.000 1.209 234 T HN 0.957 nan 8.240 nan 0.000 0.484 235 G N 2.668 111.373 108.800 -0.158 0.000 2.148 235 G HA2 -0.174 3.796 3.960 0.017 0.000 0.254 235 G HA3 -0.174 3.796 3.960 0.017 0.000 0.254 235 G C -0.063 174.768 174.900 -0.115 0.000 0.981 235 G CA 0.198 45.225 45.100 -0.122 0.000 0.670 235 G HN 0.704 nan 8.290 nan 0.000 0.528 236 Q N 0.133 119.841 119.800 -0.154 0.000 2.226 236 Q HA 0.667 5.018 4.340 0.017 0.000 0.256 236 Q C -0.177 175.762 176.000 -0.101 0.000 0.962 236 Q CA -0.079 55.666 55.803 -0.096 0.000 0.887 236 Q CB 1.587 30.301 28.738 -0.039 0.000 1.282 236 Q HN 0.209 nan 8.270 nan 0.000 0.449 237 T N 1.906 116.452 114.554 -0.013 0.000 2.786 237 T HA 0.447 4.807 4.350 0.017 0.000 0.283 237 T C -0.767 173.994 174.700 0.101 0.000 0.992 237 T CA -0.526 61.590 62.100 0.027 0.000 0.954 237 T CB 0.724 69.598 68.868 0.009 0.000 0.934 237 T HN 0.264 nan 8.240 nan 0.000 0.440 238 L N 4.420 125.754 121.223 0.185 0.000 2.287 238 L HA 0.541 4.892 4.340 0.017 0.000 0.287 238 L C -0.649 176.288 176.870 0.112 0.000 1.022 238 L CA -0.614 54.338 54.840 0.187 0.000 0.814 238 L CB 0.839 43.080 42.059 0.304 0.000 1.217 238 L HN 0.410 nan 8.230 nan 0.000 0.420 239 N N 4.242 122.978 118.700 0.060 0.000 2.430 239 N HA 0.259 5.010 4.740 0.017 0.000 0.265 239 N C -0.926 174.595 175.510 0.018 0.000 1.100 239 N CA -0.162 52.905 53.050 0.029 0.000 0.961 239 N CB 1.582 40.072 38.487 0.005 0.000 1.075 239 N HN 0.365 nan 8.380 nan 0.000 0.478 240 V N 2.778 122.703 119.914 0.018 0.000 2.257 240 V HA 0.238 4.369 4.120 0.017 0.000 0.269 240 V C -0.066 176.030 176.094 0.004 0.000 1.040 240 V CA -0.500 61.805 62.300 0.009 0.000 0.813 240 V CB 0.621 32.455 31.823 0.019 0.000 1.065 240 V HN 0.749 nan 8.190 nan 0.000 0.457 241 D N 2.231 122.624 120.400 -0.011 0.000 2.583 241 D HA 0.133 4.783 4.640 0.017 0.000 0.282 241 D C 1.152 177.436 176.300 -0.026 0.000 1.485 241 D CA 0.375 54.357 54.000 -0.030 0.000 0.834 241 D CB 0.047 40.803 40.800 -0.074 0.000 1.258 241 D HN 0.702 nan 8.370 nan 0.000 0.470 242 G N 0.404 109.197 108.800 -0.013 0.000 2.187 242 G HA2 -0.001 3.970 3.960 0.017 0.000 0.261 242 G HA3 -0.001 3.970 3.960 0.017 0.000 0.261 242 G C 1.257 176.142 174.900 -0.024 0.000 1.000 242 G CA 0.871 45.962 45.100 -0.016 0.000 0.718 242 G HN 1.531 nan 8.290 nan 0.000 0.519 243 G N -1.428 107.355 108.800 -0.027 0.000 2.141 243 G HA2 -0.222 3.749 3.960 0.017 0.000 0.231 243 G HA3 -0.222 3.749 3.960 0.017 0.000 0.231 243 G C 0.971 175.853 174.900 -0.030 0.000 0.984 243 G CA 1.296 46.381 45.100 -0.026 0.000 0.660 243 G HN 1.311 nan 8.290 nan 0.000 0.525 244 M N -0.222 119.350 119.600 -0.046 0.000 2.132 244 M HA 0.180 4.670 4.480 0.017 0.000 0.263 244 M C 0.600 176.870 176.300 -0.050 0.000 1.065 244 M CA 1.765 57.030 55.300 -0.058 0.000 1.122 244 M CB 0.209 32.737 32.600 -0.120 0.000 1.365 244 M HN 0.117 nan 8.290 nan 0.000 0.411 245 V N 2.244 122.126 119.914 -0.053 0.000 2.326 245 V HA 0.359 4.490 4.120 0.017 0.000 0.281 245 V C -0.202 175.879 176.094 -0.021 0.000 1.015 245 V CA -0.386 61.893 62.300 -0.035 0.000 0.823 245 V CB 1.160 32.959 31.823 -0.041 0.000 1.009 245 V HN 0.352 nan 8.190 nan 0.000 0.436 246 M N 0.000 119.592 119.600 -0.013 0.000 2.572 246 M HA 0.000 4.490 4.480 0.017 0.000 0.227 246 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 246 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 246 M HN 0.000 nan 8.290 nan 0.000 0.411