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_A 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 0.561 121.763 121.223 -0.035 0.000 4.571 2 L HA -0.297 4.042 4.340 -0.001 0.000 0.543 2 L C 0.569 177.405 176.870 -0.057 0.000 0.906 2 L CA 1.588 56.398 54.840 -0.049 0.000 0.931 2 L CB -1.861 40.170 42.059 -0.045 0.000 1.866 2 L HN 0.439 nan 8.230 nan 0.000 1.040 3 K N 0.781 121.152 120.400 -0.049 0.000 2.447 3 K HA 0.273 4.592 4.320 -0.001 0.000 0.281 3 K C 1.489 178.055 176.600 -0.057 0.000 1.031 3 K CA 0.885 57.143 56.287 -0.048 0.000 1.019 3 K CB 0.082 32.561 32.500 -0.035 0.000 0.918 3 K HN 0.419 nan 8.250 nan 0.000 0.476 4 G N 2.768 111.530 108.800 -0.063 0.000 2.184 4 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.264 4 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.264 4 G C 0.129 174.981 174.900 -0.081 0.000 0.975 4 G CA 0.267 45.329 45.100 -0.063 0.000 0.642 4 G HN 0.464 nan 8.290 nan 0.000 0.536 5 K N 0.226 120.569 120.400 -0.096 0.000 2.154 5 K HA 0.602 4.921 4.320 -0.001 0.000 0.264 5 K C 0.367 176.889 176.600 -0.130 0.000 1.008 5 K CA -0.154 56.070 56.287 -0.104 0.000 0.937 5 K CB 2.121 34.563 32.500 -0.097 0.000 1.002 5 K HN 0.817 nan 8.250 nan 0.000 0.469 6 V N -0.803 119.044 119.914 -0.111 0.000 2.540 6 V HA 0.770 4.889 4.120 -0.001 0.000 0.302 6 V C -0.954 175.093 176.094 -0.079 0.000 1.035 6 V CA -0.655 61.560 62.300 -0.142 0.000 0.873 6 V CB 1.506 33.251 31.823 -0.131 0.000 0.992 6 V HN 0.778 nan 8.190 nan 0.000 0.428 7 A N 6.180 128.951 122.820 -0.082 0.000 2.331 7 A HA 0.836 5.156 4.320 -0.001 0.000 0.320 7 A C -1.019 176.564 177.584 -0.002 0.000 1.138 7 A CA -0.665 51.351 52.037 -0.034 0.000 0.790 7 A CB 1.457 20.437 19.000 -0.034 0.000 1.206 7 A HN 1.487 nan 8.150 nan 0.000 0.470 8 L N 3.880 125.110 121.223 0.011 0.000 2.276 8 L HA 0.623 4.962 4.340 -0.001 0.000 0.286 8 L C -0.995 175.889 176.870 0.024 0.000 1.024 8 L CA -0.164 54.692 54.840 0.025 0.000 0.826 8 L CB 1.305 43.372 42.059 0.014 0.000 1.211 8 L HN 0.371 nan 8.230 nan 0.000 0.422 9 V N 3.950 123.884 119.914 0.034 0.000 2.357 9 V HA 0.471 4.590 4.120 -0.001 0.000 0.284 9 V C 0.435 176.554 176.094 0.041 0.000 1.018 9 V CA -0.421 61.901 62.300 0.036 0.000 0.841 9 V CB 1.442 33.288 31.823 0.039 0.000 0.991 9 V HN 0.858 nan 8.190 nan 0.000 0.437 10 T N 0.951 115.526 114.554 0.034 0.000 2.889 10 T HA 0.549 4.898 4.350 -0.001 0.000 0.291 10 T C 0.940 175.667 174.700 0.045 0.000 0.995 10 T CA 0.315 62.435 62.100 0.033 0.000 1.092 10 T CB 1.338 70.218 68.868 0.019 0.000 0.954 10 T HN 1.902 nan 8.240 nan 0.000 0.506 11 G N 1.385 110.218 108.800 0.055 0.000 2.338 11 G HA2 0.007 3.966 3.960 -0.001 0.000 0.296 11 G HA3 0.007 3.966 3.960 -0.001 0.000 0.296 11 G C 0.601 175.542 174.900 0.068 0.000 1.040 11 G CA -0.053 45.086 45.100 0.066 0.000 1.004 11 G HN 1.564 nan 8.290 nan 0.000 0.509 12 A N -0.267 122.601 122.820 0.080 0.000 2.387 12 A HA 0.567 4.886 4.320 -0.001 0.000 0.234 12 A C 2.194 179.812 177.584 0.058 0.000 1.253 12 A CA 1.399 53.476 52.037 0.066 0.000 0.894 12 A CB -0.090 18.951 19.000 0.068 0.000 0.963 12 A HN 1.590 nan 8.150 nan 0.000 0.508 13 S N 0.177 115.915 115.700 0.063 0.000 2.527 13 S HA 0.174 4.643 4.470 -0.001 0.000 0.222 13 S C 0.762 175.370 174.600 0.013 0.000 0.985 13 S CA 0.224 58.442 58.200 0.029 0.000 0.921 13 S CB -0.203 63.011 63.200 0.022 0.000 0.772 13 S HN 0.797 nan 8.310 nan 0.000 0.529 14 R N -2.102 118.412 120.500 0.023 0.000 2.752 14 R HA 0.599 4.938 4.340 -0.001 0.000 0.277 14 R C 0.655 176.968 176.300 0.021 0.000 1.024 14 R CA -0.582 55.528 56.100 0.015 0.000 0.866 14 R CB -0.273 30.032 30.300 0.008 0.000 1.278 14 R HN 0.393 nan 8.270 nan 0.000 0.473 15 G N 1.081 109.891 108.800 0.016 0.000 2.591 15 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.298 15 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.298 15 G C 0.795 175.711 174.900 0.027 0.000 1.195 15 G CA 0.600 45.712 45.100 0.019 0.000 0.989 15 G HN 0.620 nan 8.290 nan 0.000 0.551 16 I N 1.730 122.321 120.570 0.035 0.000 2.142 16 I HA -0.047 4.122 4.170 -0.001 0.000 0.240 16 I C 3.143 179.285 176.117 0.041 0.000 1.078 16 I CA 2.018 63.343 61.300 0.042 0.000 1.343 16 I CB -0.727 37.305 38.000 0.053 0.000 1.046 16 I HN 0.624 nan 8.210 nan 0.000 0.405 17 G N 0.383 109.208 108.800 0.043 0.000 2.422 17 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 17 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 17 G C 1.776 176.699 174.900 0.038 0.000 1.146 17 G CA 0.703 45.829 45.100 0.044 0.000 0.769 17 G HN 0.302 nan 8.290 nan 0.000 0.547 18 R N 0.510 121.029 120.500 0.033 0.000 2.075 18 R HA 0.109 4.448 4.340 -0.001 0.000 0.232 18 R C 2.824 179.137 176.300 0.022 0.000 1.126 18 R CA 1.391 57.506 56.100 0.026 0.000 0.963 18 R CB -0.422 29.889 30.300 0.018 0.000 0.858 18 R HN 0.239 nan 8.270 nan 0.000 0.435 19 A N 1.240 124.074 122.820 0.023 0.000 1.933 19 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 19 A C 2.159 179.757 177.584 0.023 0.000 1.175 19 A CA 1.374 53.424 52.037 0.022 0.000 0.628 19 A CB -0.477 18.538 19.000 0.024 0.000 0.814 19 A HN 0.383 nan 8.150 nan 0.000 0.444 20 I N -0.442 120.146 120.570 0.029 0.000 2.202 20 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 20 I C 3.006 179.138 176.117 0.024 0.000 1.091 20 I CA 1.026 62.344 61.300 0.032 0.000 1.368 20 I CB -0.376 37.648 38.000 0.041 0.000 1.058 20 I HN 0.365 nan 8.210 nan 0.000 0.410 21 A N 1.063 123.897 122.820 0.024 0.000 1.883 21 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 21 A C 2.292 179.881 177.584 0.008 0.000 1.186 21 A CA 1.605 53.653 52.037 0.018 0.000 0.624 21 A CB -0.869 18.146 19.000 0.026 0.000 0.822 21 A HN 0.387 nan 8.150 nan 0.000 0.444 22 I N -0.663 119.913 120.570 0.010 0.000 2.286 22 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 22 I C 2.235 178.353 176.117 0.001 0.000 1.115 22 I CA 1.853 63.156 61.300 0.004 0.000 1.392 22 I CB -0.339 37.665 38.000 0.006 0.000 1.065 22 I HN 0.352 nan 8.210 nan 0.000 0.418 23 D N 0.477 120.881 120.400 0.006 0.000 2.123 23 D HA -0.141 4.498 4.640 -0.001 0.000 0.200 23 D C 2.070 178.369 176.300 -0.000 0.000 0.976 23 D CA 0.945 54.948 54.000 0.005 0.000 0.831 23 D CB 0.150 40.957 40.800 0.012 0.000 0.974 23 D HN -0.037 nan 8.370 nan 0.000 0.469 24 L N 0.829 122.051 121.223 -0.001 0.000 2.013 24 L HA -0.129 4.210 4.340 -0.001 0.000 0.212 24 L C 2.425 179.277 176.870 -0.030 0.000 1.073 24 L CA 1.913 56.746 54.840 -0.013 0.000 0.753 24 L CB -1.359 40.692 42.059 -0.012 0.000 0.890 24 L HN 0.086 nan 8.230 nan 0.000 0.432 25 A N -1.345 121.456 122.820 -0.031 0.000 1.933 25 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 25 A C 2.434 179.998 177.584 -0.033 0.000 1.175 25 A CA 1.751 53.762 52.037 -0.042 0.000 0.628 25 A CB -0.487 18.493 19.000 -0.033 0.000 0.814 25 A HN 0.366 nan 8.150 nan 0.000 0.444 26 K N -0.807 119.581 120.400 -0.020 0.000 2.103 26 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 26 K C 1.567 178.157 176.600 -0.017 0.000 1.048 26 K CA 1.356 57.634 56.287 -0.015 0.000 0.930 26 K CB -0.056 32.439 32.500 -0.008 0.000 0.716 26 K HN 0.416 nan 8.250 nan 0.000 0.444 27 Q N -1.093 118.696 119.800 -0.019 0.000 2.444 27 Q HA 0.046 4.385 4.340 -0.001 0.000 0.206 27 Q C 1.038 177.019 176.000 -0.031 0.000 0.948 27 Q CA 0.900 56.691 55.803 -0.020 0.000 0.946 27 Q CB 1.060 29.789 28.738 -0.015 0.000 1.027 27 Q HN 0.589 nan 8.270 nan 0.000 0.513 28 G N -0.312 108.463 108.800 -0.041 0.000 2.192 28 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.193 28 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.193 28 G C 0.304 175.157 174.900 -0.080 0.000 0.999 28 G CA -0.146 44.923 45.100 -0.053 0.000 0.659 28 G HN 0.552 nan 8.290 nan 0.000 0.503 29 A N 0.201 122.969 122.820 -0.086 0.000 2.407 29 A HA 0.604 4.923 4.320 -0.001 0.000 0.248 29 A C 0.366 177.838 177.584 -0.187 0.000 1.082 29 A CA 0.001 51.963 52.037 -0.125 0.000 0.785 29 A CB 0.241 19.183 19.000 -0.098 0.000 1.020 29 A HN 0.309 nan 8.150 nan 0.000 0.489 30 N N 0.264 118.776 118.700 -0.312 0.000 2.499 30 N HA 0.482 5.221 4.740 -0.001 0.000 0.281 30 N C -0.888 174.339 175.510 -0.472 0.000 1.098 30 N CA -0.118 52.597 53.050 -0.559 0.000 0.979 30 N CB 1.510 39.325 38.487 -1.121 0.000 1.121 30 N HN 0.311 nan 8.380 nan 0.000 0.466 31 V N 1.791 121.517 119.914 -0.314 0.000 2.588 31 V HA 0.329 4.448 4.120 -0.001 0.000 0.304 31 V C -0.102 176.062 176.094 0.116 0.000 1.042 31 V CA -0.915 61.341 62.300 -0.073 0.000 0.877 31 V CB 2.116 33.922 31.823 -0.028 0.000 0.996 31 V HN 0.274 nan 8.190 nan 0.000 0.425 32 V N 5.330 125.333 119.914 0.148 0.000 2.368 32 V HA 0.251 4.370 4.120 -0.001 0.000 0.266 32 V C 0.116 176.277 176.094 0.112 0.000 1.045 32 V CA -0.415 61.992 62.300 0.177 0.000 0.899 32 V CB 1.559 33.475 31.823 0.155 0.000 1.006 32 V HN 0.640 nan 8.190 nan 0.000 0.470 33 V N 6.393 126.380 119.914 0.123 0.000 2.322 33 V HA 0.184 4.303 4.120 -0.001 0.000 0.258 33 V C 0.710 176.908 176.094 0.172 0.000 1.074 33 V CA -0.331 62.041 62.300 0.120 0.000 0.909 33 V CB 0.378 32.264 31.823 0.105 0.000 1.090 33 V HN 0.919 nan 8.190 nan 0.000 0.486 34 N N 4.913 123.690 118.700 0.129 0.000 2.529 34 N HA 0.333 5.072 4.740 -0.001 0.000 0.278 34 N C -1.025 174.598 175.510 0.187 0.000 1.146 34 N CA -0.169 52.945 53.050 0.106 0.000 0.980 34 N CB 1.431 39.933 38.487 0.026 0.000 1.124 34 N HN 0.657 nan 8.380 nan 0.000 0.458 35 Y N -0.660 119.647 120.300 0.012 0.000 2.597 35 Y HA 0.661 5.210 4.550 -0.001 0.000 0.340 35 Y C -0.281 175.624 175.900 0.009 0.000 1.097 35 Y CA -0.945 57.161 58.100 0.011 0.000 1.037 35 Y CB 0.950 39.416 38.460 0.010 0.000 1.305 35 Y HN 0.368 nan 8.280 nan 0.000 0.463 36 A N 1.316 124.178 122.820 0.070 0.000 1.963 36 A HA 0.491 4.810 4.320 -0.001 0.000 0.207 36 A C 1.395 179.019 177.584 0.068 0.000 1.243 36 A CA 1.011 53.038 52.037 -0.016 0.000 0.728 36 A CB -0.765 18.247 19.000 0.021 0.000 0.895 36 A HN 1.142 nan 8.150 nan 0.000 0.467 37 G N -0.441 108.492 108.800 0.221 0.000 2.531 37 G HA2 0.202 4.161 3.960 -0.001 0.000 0.210 37 G HA3 0.202 4.161 3.960 -0.001 0.000 0.210 37 G C 0.068 175.131 174.900 0.271 0.000 1.547 37 G CA 0.192 45.408 45.100 0.193 0.000 0.740 37 G HN 0.372 nan 8.290 nan 0.000 0.611 38 N N 1.175 119.973 118.700 0.164 0.000 2.405 38 N HA 0.149 4.888 4.740 -0.001 0.000 0.260 38 N C 0.909 176.273 175.510 -0.244 0.000 1.152 38 N CA 0.022 53.078 53.050 0.010 0.000 0.948 38 N CB 1.439 39.914 38.487 -0.021 0.000 1.111 38 N HN 0.422 nan 8.380 nan 0.000 0.485 39 E N 2.297 122.324 120.200 -0.289 0.000 2.152 39 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 39 E C 1.178 177.531 176.600 -0.412 0.000 0.983 39 E CA 0.727 56.756 56.400 -0.618 0.000 0.818 39 E CB 0.212 29.787 29.700 -0.207 0.000 0.758 39 E HN 0.727 nan 8.360 nan 0.000 0.467 40 Q N 0.545 120.215 119.800 -0.217 0.000 2.079 40 Q HA -0.173 4.166 4.340 -0.001 0.000 0.200 40 Q C 1.911 177.830 176.000 -0.136 0.000 0.974 40 Q CA 1.160 56.880 55.803 -0.139 0.000 0.840 40 Q CB 0.152 28.841 28.738 -0.081 0.000 0.898 40 Q HN 0.140 nan 8.270 nan 0.000 0.430 41 K N -0.114 120.201 120.400 -0.142 0.000 2.057 41 K HA -0.071 4.249 4.320 -0.001 0.000 0.206 41 K C 2.099 178.625 176.600 -0.124 0.000 1.050 41 K CA 0.923 57.147 56.287 -0.105 0.000 0.935 41 K CB -0.132 32.324 32.500 -0.074 0.000 0.715 41 K HN 0.202 nan 8.250 nan 0.000 0.439 42 A N 2.303 124.990 122.820 -0.222 0.000 1.908 42 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 42 A C 1.794 179.297 177.584 -0.135 0.000 1.181 42 A CA 1.734 53.648 52.037 -0.205 0.000 0.627 42 A CB -0.508 18.213 19.000 -0.464 0.000 0.818 42 A HN 0.257 nan 8.150 nan 0.000 0.445 43 N N -0.023 118.579 118.700 -0.164 0.000 2.223 43 N HA -0.123 4.617 4.740 -0.001 0.000 0.185 43 N C 1.590 177.069 175.510 -0.052 0.000 1.016 43 N CA 1.499 54.496 53.050 -0.089 0.000 0.863 43 N CB -0.367 38.066 38.487 -0.090 0.000 0.983 43 N HN 0.698 nan 8.380 nan 0.000 0.429 44 E N 0.049 120.215 120.200 -0.056 0.000 2.072 44 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 44 E C 1.913 178.500 176.600 -0.021 0.000 0.985 44 E CA 0.759 57.139 56.400 -0.034 0.000 0.801 44 E CB 0.093 29.773 29.700 -0.035 0.000 0.750 44 E HN 0.057 nan 8.360 nan 0.000 0.452 45 V N 0.862 120.763 119.914 -0.021 0.000 2.343 45 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 45 V C 2.334 178.432 176.094 0.006 0.000 1.051 45 V CA 1.289 63.586 62.300 -0.004 0.000 1.036 45 V CB -0.458 31.366 31.823 0.002 0.000 0.654 45 V HN 0.137 nan 8.190 nan 0.000 0.451 46 V N 0.413 120.332 119.914 0.008 0.000 2.287 46 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 46 V C 2.333 178.437 176.094 0.018 0.000 1.053 46 V CA 2.379 64.693 62.300 0.025 0.000 1.027 46 V CB -0.740 31.102 31.823 0.030 0.000 0.646 46 V HN 0.562 nan 8.190 nan 0.000 0.447 47 D N -0.560 119.844 120.400 0.005 0.000 2.144 47 D HA -0.183 4.456 4.640 -0.001 0.000 0.199 47 D C 2.199 178.501 176.300 0.004 0.000 0.984 47 D CA 1.381 55.383 54.000 0.004 0.000 0.834 47 D CB -0.136 40.662 40.800 -0.004 0.000 0.955 47 D HN 0.556 nan 8.370 nan 0.000 0.465 48 E N -0.115 120.086 120.200 0.002 0.000 2.106 48 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 48 E C 2.232 178.833 176.600 0.003 0.000 0.984 48 E CA 0.345 56.746 56.400 0.001 0.000 0.806 48 E CB 0.032 29.732 29.700 -0.000 0.000 0.750 48 E HN 0.232 nan 8.360 nan 0.000 0.458 49 I N 0.828 121.401 120.570 0.006 0.000 2.226 49 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 49 I C 2.197 178.316 176.117 0.003 0.000 1.100 49 I CA 1.162 62.464 61.300 0.003 0.000 1.374 49 I CB -0.114 37.890 38.000 0.007 0.000 1.057 49 I HN 0.026 nan 8.210 nan 0.000 0.413 50 K N 0.657 121.064 120.400 0.012 0.000 2.097 50 K HA -0.149 4.170 4.320 -0.001 0.000 0.205 50 K C 2.115 178.719 176.600 0.007 0.000 1.050 50 K CA 1.010 57.306 56.287 0.014 0.000 0.938 50 K CB -0.105 32.409 32.500 0.022 0.000 0.718 50 K HN 0.211 nan 8.250 nan 0.000 0.442 51 K N 0.974 121.377 120.400 0.005 0.000 2.113 51 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 51 K C 1.667 178.267 176.600 -0.000 0.000 1.047 51 K CA 1.307 57.596 56.287 0.002 0.000 0.928 51 K CB -0.169 32.331 32.500 0.001 0.000 0.716 51 K HN 0.126 nan 8.250 nan 0.000 0.446 52 L N -2.943 118.279 121.223 -0.002 0.000 2.653 52 L HA 0.382 4.721 4.340 -0.001 0.000 0.232 52 L C 0.781 177.646 176.870 -0.008 0.000 1.169 52 L CA 0.761 55.598 54.840 -0.005 0.000 0.951 52 L CB 0.385 42.441 42.059 -0.006 0.000 1.181 52 L HN 0.214 nan 8.230 nan 0.000 0.460 53 G N -1.615 107.181 108.800 -0.006 0.000 2.176 53 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.232 53 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.232 53 G C 0.401 175.293 174.900 -0.014 0.000 0.986 53 G CA 0.227 45.322 45.100 -0.007 0.000 0.643 53 G HN 0.605 nan 8.290 nan 0.000 0.522 54 S N -0.647 115.041 115.700 -0.020 0.000 2.719 54 S HA 0.633 5.102 4.470 -0.001 0.000 0.285 54 S C -0.689 173.898 174.600 -0.022 0.000 1.137 54 S CA -0.051 58.126 58.200 -0.039 0.000 1.012 54 S CB 1.560 64.724 63.200 -0.059 0.000 1.134 54 S HN 0.332 nan 8.310 nan 0.000 0.544 55 D N -0.281 120.089 120.400 -0.050 0.000 2.340 55 D HA 0.770 5.409 4.640 -0.001 0.000 0.240 55 D C -1.106 175.222 176.300 0.046 0.000 1.001 55 D CA -0.212 53.808 54.000 0.033 0.000 0.888 55 D CB 1.851 42.723 40.800 0.119 0.000 1.310 55 D HN 0.687 nan 8.370 nan 0.000 0.474 56 A N 1.513 124.470 122.820 0.229 0.000 2.604 56 A HA 0.695 5.014 4.320 -0.001 0.000 0.295 56 A C -1.298 176.455 177.584 0.283 0.000 1.067 56 A CA -0.710 51.493 52.037 0.276 0.000 0.683 56 A CB 0.825 19.894 19.000 0.115 0.000 1.281 56 A HN 0.551 nan 8.150 nan 0.000 0.407 57 I N -1.628 119.098 120.570 0.260 0.000 2.828 57 I HA 0.904 5.073 4.170 -0.001 0.000 0.302 57 I C -0.054 176.137 176.117 0.123 0.000 1.101 57 I CA -1.139 60.231 61.300 0.118 0.000 1.031 57 I CB 2.332 40.327 38.000 -0.009 0.000 1.231 57 I HN 0.874 nan 8.210 nan 0.000 0.427 58 A N 4.570 127.459 122.820 0.115 0.000 2.274 58 A HA 0.771 5.090 4.320 -0.001 0.000 0.309 58 A C -0.629 177.101 177.584 0.244 0.000 1.226 58 A CA -0.549 51.607 52.037 0.198 0.000 0.853 58 A CB 1.019 20.108 19.000 0.148 0.000 1.146 58 A HN 0.581 nan 8.150 nan 0.000 0.518 59 V N 3.801 123.841 119.914 0.211 0.000 2.483 59 V HA 0.376 4.495 4.120 -0.001 0.000 0.297 59 V C 0.321 176.226 176.094 -0.315 0.000 1.027 59 V CA -0.736 61.571 62.300 0.012 0.000 0.855 59 V CB 1.551 33.362 31.823 -0.020 0.000 0.995 59 V HN 0.969 nan 8.190 nan 0.000 0.424 60 R N 3.425 123.583 120.500 -0.570 0.000 2.316 60 R HA 0.675 5.014 4.340 -0.001 0.000 0.314 60 R C -0.416 175.648 176.300 -0.393 0.000 1.069 60 R CA 0.218 55.788 56.100 -0.883 0.000 0.959 60 R CB 0.860 30.773 30.300 -0.645 0.000 0.987 60 R HN 0.903 nan 8.270 nan 0.000 0.446 61 A N 3.873 126.500 122.820 -0.322 0.000 2.555 61 A HA 0.157 4.477 4.320 -0.001 0.000 0.297 61 A C -1.665 175.849 177.584 -0.117 0.000 1.060 61 A CA -0.891 51.047 52.037 -0.165 0.000 0.710 61 A CB 1.585 20.515 19.000 -0.118 0.000 1.282 61 A HN 0.696 nan 8.150 nan 0.000 0.399 62 D N 2.188 122.543 120.400 -0.075 0.000 2.316 62 D HA 0.291 4.930 4.640 -0.001 0.000 0.245 62 D C 1.415 177.698 176.300 -0.028 0.000 1.171 62 D CA 0.345 54.320 54.000 -0.042 0.000 0.856 62 D CB 1.407 42.191 40.800 -0.026 0.000 1.090 62 D HN 0.811 nan 8.370 nan 0.000 0.476 63 V N 2.601 122.504 119.914 -0.019 0.000 2.913 63 V HA -0.007 4.112 4.120 -0.001 0.000 0.260 63 V C 1.666 177.764 176.094 0.005 0.000 1.098 63 V CA 1.494 63.788 62.300 -0.010 0.000 1.121 63 V CB -0.875 30.946 31.823 -0.003 0.000 0.714 63 V HN 0.514 nan 8.190 nan 0.000 0.487 64 A N 0.524 123.349 122.820 0.009 0.000 2.238 64 A HA 0.165 4.484 4.320 -0.001 0.000 0.208 64 A C 1.161 178.760 177.584 0.024 0.000 1.177 64 A CA 0.392 52.443 52.037 0.023 0.000 0.804 64 A CB -0.554 18.456 19.000 0.016 0.000 0.823 64 A HN 0.614 nan 8.150 nan 0.000 0.482 65 N N 0.179 118.884 118.700 0.010 0.000 2.476 65 N HA 0.433 5.172 4.740 -0.001 0.000 0.257 65 N C 0.862 176.374 175.510 0.003 0.000 0.970 65 N CA 0.516 53.570 53.050 0.007 0.000 0.938 65 N CB 1.629 40.113 38.487 -0.004 0.000 1.144 65 N HN 0.046 nan 8.380 nan 0.000 0.500 66 A N 3.587 126.415 122.820 0.013 0.000 1.902 66 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 66 A C 1.824 179.405 177.584 -0.004 0.000 1.181 66 A CA 1.289 53.330 52.037 0.006 0.000 0.623 66 A CB -0.394 18.620 19.000 0.022 0.000 0.818 66 A HN 0.852 nan 8.150 nan 0.000 0.443 67 E N -0.344 119.855 120.200 -0.002 0.000 2.072 67 E HA -0.228 4.121 4.350 -0.001 0.000 0.191 67 E C 1.336 177.928 176.600 -0.014 0.000 0.985 67 E CA 1.349 57.746 56.400 -0.005 0.000 0.801 67 E CB -0.144 29.554 29.700 -0.003 0.000 0.750 67 E HN 0.525 nan 8.360 nan 0.000 0.452 68 D N -0.013 120.375 120.400 -0.020 0.000 2.104 68 D HA -0.150 4.489 4.640 -0.001 0.000 0.194 68 D C 2.027 178.306 176.300 -0.035 0.000 0.994 68 D CA 1.032 55.012 54.000 -0.034 0.000 0.830 68 D CB -0.226 40.549 40.800 -0.043 0.000 0.959 68 D HN 0.060 nan 8.370 nan 0.000 0.452 69 V N 0.534 120.431 119.914 -0.029 0.000 2.295 69 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 69 V C 2.462 178.544 176.094 -0.019 0.000 1.049 69 V CA 1.990 64.272 62.300 -0.029 0.000 1.024 69 V CB -0.782 31.021 31.823 -0.034 0.000 0.648 69 V HN 0.245 nan 8.190 nan 0.000 0.447 70 T N 0.327 114.874 114.554 -0.011 0.000 2.746 70 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 70 T C 1.824 176.530 174.700 0.010 0.000 1.039 70 T CA 1.683 63.789 62.100 0.010 0.000 1.142 70 T CB -0.368 68.505 68.868 0.010 0.000 0.866 70 T HN 0.433 nan 8.240 nan 0.000 0.444 71 N N 0.804 119.499 118.700 -0.007 0.000 2.244 71 N HA 0.027 4.766 4.740 -0.001 0.000 0.183 71 N C 1.783 177.274 175.510 -0.032 0.000 1.016 71 N CA 0.719 53.759 53.050 -0.016 0.000 0.866 71 N CB -0.359 38.114 38.487 -0.023 0.000 0.980 71 N HN 0.428 nan 8.380 nan 0.000 0.430 72 M N 0.525 120.102 119.600 -0.038 0.000 2.077 72 M HA -0.109 4.370 4.480 -0.001 0.000 0.261 72 M C 1.662 177.930 176.300 -0.054 0.000 1.070 72 M CA 1.334 56.606 55.300 -0.048 0.000 1.125 72 M CB -0.002 32.569 32.600 -0.048 0.000 1.339 72 M HN -0.152 nan 8.290 nan 0.000 0.409 73 V N 0.828 120.714 119.914 -0.047 0.000 2.343 73 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 73 V C 2.366 178.363 176.094 -0.163 0.000 1.051 73 V CA 2.138 64.385 62.300 -0.087 0.000 1.036 73 V CB -0.897 30.914 31.823 -0.020 0.000 0.654 73 V HN 0.531 nan 8.190 nan 0.000 0.451 74 K N -0.448 119.906 120.400 -0.076 0.000 2.097 74 K HA -0.235 4.084 4.320 -0.001 0.000 0.206 74 K C 2.326 178.868 176.600 -0.097 0.000 1.049 74 K CA 1.621 57.868 56.287 -0.066 0.000 0.933 74 K CB -0.105 32.403 32.500 0.013 0.000 0.717 74 K HN 0.477 nan 8.250 nan 0.000 0.442 75 Q N -0.351 119.398 119.800 -0.086 0.000 2.084 75 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 75 Q C 1.696 177.616 176.000 -0.133 0.000 0.978 75 Q CA 1.973 57.716 55.803 -0.100 0.000 0.844 75 Q CB 0.097 28.785 28.738 -0.084 0.000 0.898 75 Q HN 0.344 nan 8.270 nan 0.000 0.426 76 T N -0.010 114.474 114.554 -0.117 0.000 2.684 76 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 76 T C 1.831 176.476 174.700 -0.092 0.000 1.036 76 T CA 1.561 63.616 62.100 -0.074 0.000 1.148 76 T CB -0.285 68.550 68.868 -0.055 0.000 0.863 76 T HN 0.093 nan 8.240 nan 0.000 0.436 77 V N 1.690 121.485 119.914 -0.198 0.000 2.427 77 V HA -0.124 3.995 4.120 -0.001 0.000 0.248 77 V C 2.309 178.337 176.094 -0.110 0.000 1.051 77 V CA 1.594 63.766 62.300 -0.214 0.000 1.048 77 V CB -0.592 30.947 31.823 -0.473 0.000 0.666 77 V HN 0.368 nan 8.190 nan 0.000 0.456 78 D N 0.072 120.405 120.400 -0.112 0.000 2.097 78 D HA -0.123 4.516 4.640 -0.001 0.000 0.195 78 D C 2.118 178.351 176.300 -0.113 0.000 0.989 78 D CA 1.301 55.250 54.000 -0.085 0.000 0.827 78 D CB -0.219 40.533 40.800 -0.080 0.000 0.966 78 D HN 0.293 nan 8.370 nan 0.000 0.456 79 V N -0.539 119.254 119.914 -0.201 0.000 2.346 79 V HA -0.075 4.045 4.120 -0.001 0.000 0.244 79 V C 1.682 177.588 176.094 -0.313 0.000 1.037 79 V CA 1.187 63.274 62.300 -0.355 0.000 1.029 79 V CB -0.313 31.126 31.823 -0.640 0.000 0.663 79 V HN 0.157 nan 8.190 nan 0.000 0.454 80 F N -0.470 119.455 119.950 -0.042 0.000 2.678 80 F HA 0.454 4.979 4.527 -0.002 0.000 0.305 80 F C 1.838 177.617 175.800 -0.035 0.000 1.090 80 F CA 0.521 58.499 58.000 -0.036 0.000 1.272 80 F CB 0.912 39.888 39.000 -0.039 0.000 1.060 80 F HN 0.295 nan 8.300 nan 0.000 0.576 81 G N 0.825 109.685 108.800 0.099 0.000 2.241 81 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.244 81 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.244 81 G C 0.057 174.979 174.900 0.037 0.000 0.998 81 G CA 0.346 45.482 45.100 0.059 0.000 0.621 81 G HN 0.441 nan 8.290 nan 0.000 0.519 82 Q N -2.013 117.803 119.800 0.027 0.000 2.874 82 Q HA 0.622 4.962 4.340 -0.001 0.000 0.303 82 Q C -2.079 173.904 176.000 -0.029 0.000 0.876 82 Q CA -0.509 55.293 55.803 -0.002 0.000 0.765 82 Q CB 1.648 30.424 28.738 0.064 0.000 1.478 82 Q HN 1.170 nan 8.270 nan 0.000 0.434 83 V N 1.145 121.035 119.914 -0.040 0.000 2.525 83 V HA 0.341 4.460 4.120 -0.001 0.000 0.299 83 V C -0.976 175.141 176.094 0.038 0.000 1.034 83 V CA -0.202 62.083 62.300 -0.025 0.000 0.863 83 V CB 1.680 33.452 31.823 -0.084 0.000 0.999 83 V HN 0.909 nan 8.190 nan 0.000 0.423 84 D N 5.392 125.801 120.400 0.015 0.000 2.431 84 D HA 0.306 4.946 4.640 -0.001 0.000 0.227 84 D C 0.091 176.392 176.300 0.002 0.000 1.030 84 D CA 0.809 54.814 54.000 0.008 0.000 0.897 84 D CB 1.396 42.158 40.800 -0.064 0.000 1.058 84 D HN 0.465 nan 8.370 nan 0.000 0.500 85 I N 1.395 121.962 120.570 -0.005 0.000 2.569 85 I HA 0.242 4.412 4.170 -0.001 0.000 0.290 85 I C -1.363 174.757 176.117 0.005 0.000 1.088 85 I CA -0.940 60.359 61.300 -0.002 0.000 1.047 85 I CB 3.031 41.024 38.000 -0.012 0.000 1.237 85 I HN -0.228 nan 8.210 nan 0.000 0.421 86 L N 8.055 129.284 121.223 0.010 0.000 2.325 86 L HA 0.687 5.027 4.340 -0.001 0.000 0.281 86 L C -1.041 175.837 176.870 0.014 0.000 1.004 86 L CA -0.562 54.285 54.840 0.010 0.000 0.823 86 L CB 1.750 43.814 42.059 0.008 0.000 1.236 86 L HN 0.423 nan 8.230 nan 0.000 0.415 87 V N 5.668 125.593 119.914 0.019 0.000 2.378 87 V HA 0.568 4.687 4.120 -0.001 0.000 0.288 87 V C -0.757 175.351 176.094 0.025 0.000 1.016 87 V CA -0.492 61.824 62.300 0.027 0.000 0.840 87 V CB 1.361 33.208 31.823 0.041 0.000 0.994 87 V HN 0.845 nan 8.190 nan 0.000 0.431 88 N N 5.340 124.052 118.700 0.020 0.000 2.482 88 N HA 0.197 4.936 4.740 -0.001 0.000 0.242 88 N C 0.252 175.777 175.510 0.025 0.000 1.100 88 N CA 0.281 53.342 53.050 0.017 0.000 0.946 88 N CB 0.963 39.455 38.487 0.009 0.000 1.227 88 N HN 0.924 nan 8.380 nan 0.000 0.508 89 N N 0.884 119.604 118.700 0.032 0.000 2.210 89 N HA 0.105 4.844 4.740 -0.001 0.000 0.203 89 N C 0.070 175.608 175.510 0.046 0.000 1.175 89 N CA -0.311 52.765 53.050 0.043 0.000 0.894 89 N CB 0.481 38.998 38.487 0.049 0.000 1.041 89 N HN 0.435 nan 8.380 nan 0.000 0.506 90 A N 0.051 122.894 122.820 0.038 0.000 2.520 90 A HA 0.544 4.864 4.320 -0.001 0.000 0.235 90 A C 0.589 178.200 177.584 0.045 0.000 1.065 90 A CA 0.735 52.796 52.037 0.040 0.000 0.764 90 A CB -0.280 18.737 19.000 0.027 0.000 1.002 90 A HN 0.380 nan 8.150 nan 0.000 0.502 91 G N -0.325 108.509 108.800 0.056 0.000 2.341 91 G HA2 0.584 4.543 3.960 -0.001 0.000 0.300 91 G HA3 0.584 4.543 3.960 -0.001 0.000 0.300 91 G C -0.879 174.078 174.900 0.095 0.000 1.706 91 G CA -0.027 45.122 45.100 0.081 0.000 0.916 91 G HN 2.066 nan 8.290 nan 0.000 0.716 92 V N -0.884 119.085 119.914 0.090 0.000 2.994 92 V HA 0.996 5.115 4.120 -0.001 0.000 0.318 92 V C 0.358 176.491 176.094 0.066 0.000 1.085 92 V CA -0.106 62.229 62.300 0.058 0.000 0.998 92 V CB 1.733 33.573 31.823 0.028 0.000 1.063 92 V HN 1.696 nan 8.190 nan 0.000 0.447 93 T N 0.143 114.672 114.554 -0.041 0.000 2.885 93 T HA 0.703 5.052 4.350 -0.001 0.000 0.285 93 T C -0.595 174.071 174.700 -0.057 0.000 1.019 93 T CA -0.773 61.254 62.100 -0.122 0.000 1.010 93 T CB 1.815 70.468 68.868 -0.358 0.000 1.022 93 T HN 0.808 nan 8.240 nan 0.000 0.466 94 K N 2.985 123.367 120.400 -0.029 0.000 2.865 94 K HA 0.254 4.573 4.320 -0.001 0.000 0.215 94 K C -1.348 175.259 176.600 0.011 0.000 1.120 94 K CA -0.545 55.740 56.287 -0.004 0.000 1.037 94 K CB 1.143 33.657 32.500 0.022 0.000 1.233 94 K HN 0.677 nan 8.250 nan 0.000 0.577 95 D N 1.504 121.896 120.400 -0.014 0.000 2.372 95 D HA 0.312 4.951 4.640 -0.001 0.000 0.243 95 D C 0.018 176.332 176.300 0.024 0.000 1.121 95 D CA 0.483 54.484 54.000 0.002 0.000 0.898 95 D CB 0.739 41.522 40.800 -0.028 0.000 1.202 95 D HN 0.208 nan 8.370 nan 0.000 0.428 96 N N 0.188 118.914 118.700 0.043 0.000 3.452 96 N HA 0.125 4.864 4.740 -0.001 0.000 0.231 96 N C -1.107 174.436 175.510 0.054 0.000 1.264 96 N CA -0.551 52.525 53.050 0.044 0.000 0.928 96 N CB 1.123 39.641 38.487 0.050 0.000 1.547 96 N HN 0.178 nan 8.380 nan 0.000 0.509 97 L N 2.387 123.635 121.223 0.042 0.000 2.490 97 L HA 0.019 4.358 4.340 -0.001 0.000 0.274 97 L C 2.042 178.941 176.870 0.048 0.000 1.201 97 L CA -0.457 54.409 54.840 0.043 0.000 0.869 97 L CB 0.349 42.426 42.059 0.030 0.000 1.123 97 L HN 0.538 nan 8.230 nan 0.000 0.484 98 L N 3.596 124.851 121.223 0.052 0.000 2.054 98 L HA -0.285 4.054 4.340 -0.001 0.000 0.220 98 L C 2.231 179.115 176.870 0.024 0.000 1.081 98 L CA 2.248 57.116 54.840 0.046 0.000 0.780 98 L CB -0.690 41.389 42.059 0.034 0.000 0.893 98 L HN 0.850 nan 8.230 nan 0.000 0.438 99 M N -1.350 118.260 119.600 0.017 0.000 2.374 99 M HA -0.164 4.315 4.480 -0.001 0.000 0.264 99 M C 1.904 178.211 176.300 0.012 0.000 1.067 99 M CA 1.440 56.745 55.300 0.008 0.000 1.103 99 M CB -0.200 32.405 32.600 0.008 0.000 1.402 99 M HN 0.021 nan 8.290 nan 0.000 0.444 100 R N -0.547 119.966 120.500 0.022 0.000 2.308 100 R HA 0.346 4.685 4.340 -0.001 0.000 0.202 100 R C 0.095 176.415 176.300 0.034 0.000 0.898 100 R CA 0.186 56.300 56.100 0.024 0.000 1.046 100 R CB -0.117 30.197 30.300 0.024 0.000 1.026 100 R HN 0.431 nan 8.270 nan 0.000 0.512 101 M N 2.048 121.676 119.600 0.046 0.000 2.184 101 M HA 0.166 4.645 4.480 -0.001 0.000 0.351 101 M C -0.572 175.769 176.300 0.069 0.000 1.395 101 M CA -0.290 55.054 55.300 0.073 0.000 1.117 101 M CB 0.472 33.141 32.600 0.114 0.000 1.708 101 M HN -0.224 nan 8.290 nan 0.000 0.468 102 K N 3.507 123.952 120.400 0.075 0.000 2.258 102 K HA -0.001 4.318 4.320 -0.001 0.000 0.264 102 K C 0.548 177.213 176.600 0.109 0.000 1.007 102 K CA 0.001 56.330 56.287 0.070 0.000 0.941 102 K CB 0.589 33.126 32.500 0.061 0.000 0.966 102 K HN 0.769 nan 8.250 nan 0.000 0.480 103 E N 1.948 122.198 120.200 0.082 0.000 2.077 103 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 103 E C 1.360 178.064 176.600 0.174 0.000 0.989 103 E CA 1.317 57.782 56.400 0.109 0.000 0.800 103 E CB 0.305 30.035 29.700 0.050 0.000 0.746 103 E HN 0.595 nan 8.360 nan 0.000 0.452 104 E N 0.670 120.942 120.200 0.118 0.000 2.150 104 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 104 E C 1.628 178.294 176.600 0.110 0.000 0.985 104 E CA 1.108 57.571 56.400 0.105 0.000 0.814 104 E CB -0.265 29.475 29.700 0.067 0.000 0.752 104 E HN 0.406 nan 8.360 nan 0.000 0.466 105 E N 0.393 120.664 120.200 0.119 0.000 2.077 105 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 105 E C 1.805 178.488 176.600 0.139 0.000 0.989 105 E CA 1.191 57.656 56.400 0.108 0.000 0.800 105 E CB -0.374 29.389 29.700 0.105 0.000 0.746 105 E HN 0.448 nan 8.360 nan 0.000 0.452 106 W N 2.265 123.582 121.300 0.028 0.000 2.354 106 W HA -0.198 4.460 4.660 -0.003 0.000 0.315 106 W C 1.162 177.699 176.519 0.029 0.000 1.206 106 W CA 1.492 58.855 57.345 0.030 0.000 1.290 106 W CB -0.211 29.262 29.460 0.022 0.000 1.152 106 W HN 0.045 nan 8.180 nan 0.000 0.489 107 D N -0.273 120.232 120.400 0.176 0.000 2.097 107 D HA -0.195 4.444 4.640 -0.001 0.000 0.195 107 D C 2.174 178.452 176.300 -0.037 0.000 0.989 107 D CA 2.578 56.622 54.000 0.073 0.000 0.827 107 D CB -0.972 39.911 40.800 0.138 0.000 0.966 107 D HN 0.140 nan 8.370 nan 0.000 0.456 108 T N 0.101 114.652 114.554 -0.004 0.000 2.720 108 T HA -0.121 4.228 4.350 -0.001 0.000 0.268 108 T C 2.066 176.737 174.700 -0.048 0.000 1.037 108 T CA 1.256 63.348 62.100 -0.013 0.000 1.144 108 T CB -0.298 68.577 68.868 0.011 0.000 0.864 108 T HN -0.087 nan 8.240 nan 0.000 0.444 109 V N 1.816 121.678 119.914 -0.087 0.000 2.379 109 V HA -0.059 4.060 4.120 -0.001 0.000 0.245 109 V C 2.663 178.647 176.094 -0.184 0.000 1.044 109 V CA 1.223 63.463 62.300 -0.099 0.000 1.036 109 V CB -0.469 31.306 31.823 -0.081 0.000 0.664 109 V HN 0.495 nan 8.190 nan 0.000 0.453 110 I N 0.767 121.135 120.570 -0.336 0.000 2.202 110 I HA -0.163 4.006 4.170 -0.001 0.000 0.242 110 I C 2.306 178.327 176.117 -0.160 0.000 1.091 110 I CA 1.527 62.621 61.300 -0.344 0.000 1.368 110 I CB -1.424 36.275 38.000 -0.502 0.000 1.058 110 I HN 0.385 nan 8.210 nan 0.000 0.410 111 N N 0.582 119.219 118.700 -0.106 0.000 2.142 111 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 111 N C 1.861 177.360 175.510 -0.019 0.000 1.023 111 N CA 1.709 54.737 53.050 -0.037 0.000 0.852 111 N CB -0.589 37.892 38.487 -0.012 0.000 0.998 111 N HN 0.320 nan 8.380 nan 0.000 0.424 112 T N 1.599 116.137 114.554 -0.026 0.000 2.701 112 T HA 0.011 4.360 4.350 -0.001 0.000 0.263 112 T C 1.597 176.292 174.700 -0.008 0.000 1.040 112 T CA 0.836 62.932 62.100 -0.006 0.000 1.147 112 T CB -0.099 68.771 68.868 0.004 0.000 0.865 112 T HN 0.303 nan 8.240 nan 0.000 0.426 113 N N 0.532 119.214 118.700 -0.030 0.000 2.290 113 N HA 0.047 4.786 4.740 -0.001 0.000 0.179 113 N C 1.649 177.126 175.510 -0.055 0.000 1.016 113 N CA 0.752 53.776 53.050 -0.044 0.000 0.871 113 N CB 0.013 38.449 38.487 -0.086 0.000 0.987 113 N HN 0.188 nan 8.380 nan 0.000 0.431 114 L N 1.314 122.500 121.223 -0.062 0.000 2.435 114 L HA 0.174 4.513 4.340 -0.001 0.000 0.195 114 L C 2.077 178.960 176.870 0.022 0.000 1.072 114 L CA 1.340 56.153 54.840 -0.045 0.000 0.833 114 L CB -0.579 41.427 42.059 -0.088 0.000 1.081 114 L HN -0.194 nan 8.230 nan 0.000 0.485 115 K N -0.479 119.936 120.400 0.025 0.000 2.147 115 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 115 K C 1.859 178.548 176.600 0.149 0.000 1.049 115 K CA 1.270 57.623 56.287 0.111 0.000 0.936 115 K CB -0.442 32.104 32.500 0.075 0.000 0.722 115 K HN 0.495 nan 8.250 nan 0.000 0.446 116 G N 0.583 109.425 108.800 0.069 0.000 2.440 116 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 116 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 116 G C 1.451 176.375 174.900 0.039 0.000 1.154 116 G CA 0.949 46.074 45.100 0.043 0.000 0.767 116 G HN 0.193 nan 8.290 nan 0.000 0.552 117 V N 0.593 120.537 119.914 0.050 0.000 2.295 117 V HA -0.143 3.976 4.120 -0.001 0.000 0.246 117 V C 2.327 178.461 176.094 0.067 0.000 1.049 117 V CA 1.886 64.212 62.300 0.042 0.000 1.024 117 V CB -0.691 31.152 31.823 0.034 0.000 0.648 117 V HN 0.401 nan 8.190 nan 0.000 0.447 118 F N 0.471 120.410 119.950 -0.019 0.000 2.069 118 F HA -0.216 4.308 4.527 -0.004 0.000 0.298 118 F C 2.034 177.831 175.800 -0.005 0.000 1.113 118 F CA 1.798 59.790 58.000 -0.013 0.000 1.214 118 F CB -0.561 38.430 39.000 -0.014 0.000 0.978 118 F HN 0.051 nan 8.300 nan 0.000 0.474 119 L N 0.317 121.383 121.223 -0.262 0.000 2.017 119 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 119 L C 2.690 179.412 176.870 -0.247 0.000 1.073 119 L CA 1.592 56.220 54.840 -0.353 0.000 0.745 119 L CB -1.578 40.434 42.059 -0.077 0.000 0.894 119 L HN 0.384 nan 8.230 nan 0.000 0.432 120 C N -1.643 117.580 119.300 -0.127 0.000 2.446 120 C HA -0.121 4.338 4.460 -0.001 0.000 0.277 120 C C 2.708 177.649 174.990 -0.081 0.000 1.275 120 C CA 1.155 60.126 59.018 -0.078 0.000 1.727 120 C CB -0.974 26.744 27.740 -0.035 0.000 2.010 120 C HN 0.550 nan 8.230 nan 0.000 0.486 121 T N 0.742 115.238 114.554 -0.097 0.000 2.708 121 T HA -0.232 4.117 4.350 -0.001 0.000 0.266 121 T C 1.899 176.532 174.700 -0.111 0.000 1.037 121 T CA 1.713 63.767 62.100 -0.077 0.000 1.146 121 T CB -0.278 68.561 68.868 -0.048 0.000 0.865 121 T HN 0.617 nan 8.240 nan 0.000 0.435 122 K N 1.041 121.297 120.400 -0.240 0.000 2.032 122 K HA -0.106 4.213 4.320 -0.001 0.000 0.209 122 K C 2.465 178.983 176.600 -0.135 0.000 1.048 122 K CA 1.427 57.561 56.287 -0.255 0.000 0.927 122 K CB -0.343 31.840 32.500 -0.528 0.000 0.712 122 K HN 0.288 nan 8.250 nan 0.000 0.441 123 A N 0.726 123.481 122.820 -0.108 0.000 1.930 123 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 123 A C 2.194 179.852 177.584 0.123 0.000 1.175 123 A CA 1.703 53.739 52.037 -0.003 0.000 0.627 123 A CB -0.652 18.345 19.000 -0.005 0.000 0.815 123 A HN 0.333 nan 8.150 nan 0.000 0.443 124 V N -3.087 116.885 119.914 0.096 0.000 2.871 124 V HA -0.060 4.059 4.120 -0.001 0.000 0.256 124 V C 2.019 178.219 176.094 0.177 0.000 1.082 124 V CA 2.014 64.425 62.300 0.184 0.000 1.105 124 V CB -0.790 31.085 31.823 0.087 0.000 0.713 124 V HN 0.319 nan 8.190 nan 0.000 0.473 125 S N 1.634 117.371 115.700 0.062 0.000 2.374 125 S HA -0.235 4.234 4.470 -0.001 0.000 0.227 125 S C 2.044 176.640 174.600 -0.007 0.000 1.037 125 S CA 2.493 60.703 58.200 0.017 0.000 1.024 125 S CB -0.388 62.797 63.200 -0.025 0.000 0.861 125 S HN 0.774 nan 8.310 nan 0.000 0.456 126 R N 0.289 120.742 120.500 -0.080 0.000 2.081 126 R HA -0.012 4.328 4.340 -0.001 0.000 0.235 126 R C 1.926 178.070 176.300 -0.261 0.000 1.131 126 R CA 1.526 57.488 56.100 -0.229 0.000 0.960 126 R CB -0.648 29.407 30.300 -0.408 0.000 0.856 126 R HN 0.374 nan 8.270 nan 0.000 0.436 127 F N 0.872 120.812 119.950 -0.017 0.000 2.146 127 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 127 F C 2.508 178.304 175.800 -0.007 0.000 1.096 127 F CA 1.127 59.122 58.000 -0.007 0.000 1.275 127 F CB -0.244 38.760 39.000 0.006 0.000 1.008 127 F HN -0.111 nan 8.300 nan 0.000 0.480 128 M N -0.811 118.900 119.600 0.185 0.000 2.156 128 M HA -0.194 4.285 4.480 -0.001 0.000 0.264 128 M C 2.245 178.558 176.300 0.022 0.000 1.067 128 M CA 1.603 56.968 55.300 0.109 0.000 1.131 128 M CB -0.465 32.198 32.600 0.105 0.000 1.368 128 M HN 0.175 nan 8.290 nan 0.000 0.416 129 M N -0.724 118.875 119.600 -0.001 0.000 2.117 129 M HA -0.196 4.283 4.480 -0.001 0.000 0.262 129 M C 2.336 178.602 176.300 -0.056 0.000 1.065 129 M CA 1.587 56.868 55.300 -0.032 0.000 1.114 129 M CB -0.592 31.984 32.600 -0.041 0.000 1.361 129 M HN 0.239 nan 8.290 nan 0.000 0.408 130 R N 1.122 121.586 120.500 -0.060 0.000 2.073 130 R HA -0.200 4.139 4.340 -0.001 0.000 0.234 130 R C 2.244 178.492 176.300 -0.086 0.000 1.134 130 R CA 2.033 58.093 56.100 -0.067 0.000 0.952 130 R CB -0.275 29.985 30.300 -0.066 0.000 0.850 130 R HN 0.581 nan 8.270 nan 0.000 0.433 131 Q N 0.176 119.910 119.800 -0.110 0.000 2.369 131 Q HA -0.070 4.269 4.340 -0.001 0.000 0.206 131 Q C 0.061 175.793 176.000 -0.447 0.000 0.963 131 Q CA 0.633 56.281 55.803 -0.259 0.000 0.894 131 Q CB 0.092 28.671 28.738 -0.264 0.000 0.965 131 Q HN 0.233 nan 8.270 nan 0.000 0.475 132 R N 1.100 121.439 120.500 -0.268 0.000 3.418 132 R HA -0.158 4.181 4.340 -0.001 0.000 0.274 132 R C -1.220 174.984 176.300 -0.160 0.000 1.108 132 R CA 1.090 57.082 56.100 -0.181 0.000 0.741 132 R CB -2.154 28.068 30.300 -0.129 0.000 1.223 132 R HN 0.840 nan 8.270 nan 0.000 0.434 133 H N -3.283 115.797 119.070 0.017 0.000 3.024 133 H HA 0.750 5.305 4.556 -0.001 0.000 0.324 133 H C -0.136 175.201 175.328 0.016 0.000 1.347 133 H CA -0.666 55.390 56.048 0.013 0.000 1.182 133 H CB 1.135 30.903 29.762 0.011 0.000 1.889 133 H HN 0.291 nan 8.280 nan 0.000 0.528 134 G N 0.371 109.290 108.800 0.198 0.000 2.340 134 G HA2 0.494 4.454 3.960 -0.001 0.000 0.298 134 G HA3 0.494 4.454 3.960 -0.001 0.000 0.298 134 G C -1.900 173.025 174.900 0.041 0.000 1.498 134 G CA -1.274 43.892 45.100 0.110 0.000 0.847 134 G HN 0.553 nan 8.290 nan 0.000 0.594 135 R N 0.021 120.532 120.500 0.019 0.000 2.532 135 R HA 0.559 4.898 4.340 -0.001 0.000 0.297 135 R C -0.911 175.388 176.300 -0.002 0.000 0.984 135 R CA -0.695 55.403 56.100 -0.002 0.000 0.884 135 R CB 1.800 32.097 30.300 -0.005 0.000 1.182 135 R HN 0.529 nan 8.270 nan 0.000 0.442 136 I N 2.500 123.058 120.570 -0.020 0.000 2.406 136 I HA 0.379 4.548 4.170 -0.001 0.000 0.290 136 I C -0.064 176.029 176.117 -0.040 0.000 0.999 136 I CA -1.217 60.071 61.300 -0.020 0.000 1.124 136 I CB 2.294 40.281 38.000 -0.021 0.000 1.289 136 I HN 0.182 nan 8.210 nan 0.000 0.441 137 V N 6.327 126.234 119.914 -0.011 0.000 2.483 137 V HA 0.547 4.666 4.120 -0.001 0.000 0.297 137 V C -1.035 175.065 176.094 0.009 0.000 1.027 137 V CA -0.348 61.949 62.300 -0.006 0.000 0.855 137 V CB 1.780 33.645 31.823 0.071 0.000 0.995 137 V HN 0.681 nan 8.190 nan 0.000 0.424 138 N N 6.766 125.461 118.700 -0.009 0.000 2.419 138 N HA 0.501 5.240 4.740 -0.001 0.000 0.277 138 N C -0.710 174.809 175.510 0.016 0.000 1.006 138 N CA -0.454 52.596 53.050 -0.001 0.000 0.923 138 N CB 1.853 40.328 38.487 -0.020 0.000 1.140 138 N HN 0.601 nan 8.380 nan 0.000 0.488 139 I N 2.028 122.613 120.570 0.025 0.000 2.301 139 I HA 0.265 4.434 4.170 -0.001 0.000 0.292 139 I C 1.089 177.212 176.117 0.009 0.000 1.046 139 I CA -0.522 60.800 61.300 0.036 0.000 1.282 139 I CB -0.277 37.755 38.000 0.052 0.000 1.409 139 I HN 0.460 nan 8.210 nan 0.000 0.484 140 A N 5.140 127.961 122.820 0.001 0.000 3.774 140 A HA 0.824 5.143 4.320 -0.001 0.000 0.171 140 A C 0.215 177.780 177.584 -0.030 0.000 1.655 140 A CA -0.232 51.779 52.037 -0.045 0.000 1.543 140 A CB 0.791 19.764 19.000 -0.045 0.000 1.659 140 A HN 0.586 nan 8.150 nan 0.000 0.636 141 S N -3.199 112.479 115.700 -0.037 0.000 2.558 141 S HA 0.301 4.770 4.470 -0.001 0.000 0.277 141 S C 0.119 174.718 174.600 -0.002 0.000 1.143 141 S CA 0.061 58.270 58.200 0.015 0.000 0.865 141 S CB 1.146 64.392 63.200 0.078 0.000 1.102 141 S HN 1.049 nan 8.310 nan 0.000 0.454 142 V N 4.136 124.048 119.914 -0.003 0.000 2.594 142 V HA -0.066 4.053 4.120 -0.001 0.000 0.253 142 V C 2.217 178.302 176.094 -0.015 0.000 1.069 142 V CA 2.300 64.581 62.300 -0.032 0.000 1.082 142 V CB -0.188 31.583 31.823 -0.086 0.000 0.680 142 V HN 0.745 nan 8.190 nan 0.000 0.469 143 V N 0.519 120.447 119.914 0.023 0.000 2.594 143 V HA -0.170 3.949 4.120 -0.001 0.000 0.253 143 V C 2.485 178.605 176.094 0.043 0.000 1.069 143 V CA 1.966 64.308 62.300 0.070 0.000 1.082 143 V CB -0.808 31.127 31.823 0.186 0.000 0.680 143 V HN 0.645 nan 8.190 nan 0.000 0.469 144 G N -0.820 107.978 108.800 -0.004 0.000 2.470 144 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.220 144 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.220 144 G C 1.499 176.391 174.900 -0.013 0.000 1.121 144 G CA 1.235 46.316 45.100 -0.033 0.000 0.766 144 G HN 0.459 nan 8.290 nan 0.000 0.553 145 V N 0.904 120.814 119.914 -0.006 0.000 2.599 145 V HA -0.023 4.096 4.120 -0.001 0.000 0.245 145 V C 2.902 179.000 176.094 0.007 0.000 1.046 145 V CA 2.156 64.454 62.300 -0.003 0.000 1.065 145 V CB -0.129 31.690 31.823 -0.006 0.000 0.703 145 V HN 0.574 nan 8.190 nan 0.000 0.464 146 T N -3.016 111.546 114.554 0.012 0.000 2.990 146 T HA 0.491 4.840 4.350 -0.001 0.000 0.250 146 T C 1.073 175.794 174.700 0.036 0.000 1.041 146 T CA 0.574 62.686 62.100 0.020 0.000 1.010 146 T CB 0.627 69.504 68.868 0.016 0.000 1.003 146 T HN 1.108 nan 8.240 nan 0.000 0.499 147 G N 1.032 109.859 108.800 0.045 0.000 2.814 147 G HA2 0.072 4.032 3.960 -0.001 0.000 0.677 147 G HA3 0.072 4.032 3.960 -0.001 0.000 0.677 147 G C -0.878 174.072 174.900 0.083 0.000 1.429 147 G CA -0.419 44.720 45.100 0.064 0.000 0.868 147 G HN 0.814 nan 8.290 nan 0.000 0.553 148 N N 0.113 118.872 118.700 0.098 0.000 2.718 148 N HA 0.516 5.255 4.740 -0.001 0.000 0.260 148 N C -1.309 174.262 175.510 0.102 0.000 1.089 148 N CA -0.699 52.419 53.050 0.113 0.000 1.021 148 N CB 1.755 40.332 38.487 0.151 0.000 1.618 148 N HN 0.178 nan 8.380 nan 0.000 0.554 149 P HA -0.058 nan 4.420 nan 0.000 0.216 149 P C 1.025 178.367 177.300 0.070 0.000 1.154 149 P CA 1.384 64.526 63.100 0.070 0.000 0.865 149 P CB 0.159 31.894 31.700 0.058 0.000 0.789 150 G N -1.474 107.367 108.800 0.068 0.000 2.920 150 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.208 150 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.208 150 G C 0.711 175.656 174.900 0.074 0.000 1.159 150 G CA 0.075 45.209 45.100 0.056 0.000 0.784 150 G HN 0.346 nan 8.290 nan 0.000 0.535 151 Q N -0.346 119.518 119.800 0.106 0.000 2.227 151 Q HA 0.397 4.736 4.340 -0.001 0.000 0.332 151 Q C 1.523 177.631 176.000 0.179 0.000 0.878 151 Q CA -0.114 55.775 55.803 0.142 0.000 1.120 151 Q CB 1.266 30.106 28.738 0.170 0.000 1.315 151 Q HN 0.245 nan 8.270 nan 0.000 0.414 152 A N 1.885 124.815 122.820 0.183 0.000 1.917 152 A HA -0.300 4.019 4.320 -0.001 0.000 0.219 152 A C 1.930 179.689 177.584 0.291 0.000 1.182 152 A CA 2.413 54.593 52.037 0.239 0.000 0.633 152 A CB -0.436 18.718 19.000 0.257 0.000 0.819 152 A HN 0.613 nan 8.150 nan 0.000 0.448 153 N N -1.342 117.510 118.700 0.253 0.000 2.084 153 N HA -0.213 4.526 4.740 -0.001 0.000 0.190 153 N C 1.652 177.094 175.510 -0.113 0.000 1.030 153 N CA 2.043 55.050 53.050 -0.072 0.000 0.849 153 N CB -0.945 37.503 38.487 -0.065 0.000 1.012 153 N HN 0.553 nan 8.380 nan 0.000 0.423 154 Y N 1.205 121.458 120.300 -0.077 0.000 2.220 154 Y HA 0.020 4.570 4.550 -0.000 0.000 0.291 154 Y C 2.344 178.221 175.900 -0.039 0.000 1.129 154 Y CA 0.927 58.989 58.100 -0.063 0.000 1.161 154 Y CB -0.255 38.196 38.460 -0.015 0.000 0.997 154 Y HN -0.081 nan 8.280 nan 0.000 0.522 155 V N 0.294 120.251 119.914 0.072 0.000 2.295 155 V HA -0.351 3.768 4.120 -0.001 0.000 0.246 155 V C 2.661 178.730 176.094 -0.042 0.000 1.049 155 V CA 1.897 64.205 62.300 0.013 0.000 1.024 155 V CB -1.582 30.296 31.823 0.092 0.000 0.648 155 V HN 0.538 nan 8.190 nan 0.000 0.447 156 A N -0.033 122.782 122.820 -0.007 0.000 1.883 156 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 156 A C 2.434 179.948 177.584 -0.116 0.000 1.186 156 A CA 2.450 54.479 52.037 -0.012 0.000 0.624 156 A CB -0.910 18.142 19.000 0.087 0.000 0.822 156 A HN 0.600 nan 8.150 nan 0.000 0.444 157 A N -0.589 122.100 122.820 -0.219 0.000 1.858 157 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 157 A C 2.082 179.537 177.584 -0.216 0.000 1.190 157 A CA 1.946 53.840 52.037 -0.238 0.000 0.617 157 A CB -0.349 18.482 19.000 -0.281 0.000 0.827 157 A HN 0.345 nan 8.150 nan 0.000 0.443 158 K N -0.104 120.121 120.400 -0.292 0.000 2.155 158 K HA 0.122 4.441 4.320 -0.001 0.000 0.203 158 K C 2.200 178.714 176.600 -0.142 0.000 1.052 158 K CA 1.198 57.327 56.287 -0.262 0.000 0.948 158 K CB -0.946 31.324 32.500 -0.384 0.000 0.728 158 K HN 0.440 nan 8.250 nan 0.000 0.448 159 A N 1.120 123.876 122.820 -0.108 0.000 1.902 159 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 159 A C 2.475 180.028 177.584 -0.050 0.000 1.181 159 A CA 2.093 54.096 52.037 -0.057 0.000 0.623 159 A CB -1.162 17.821 19.000 -0.028 0.000 0.818 159 A HN 0.354 nan 8.150 nan 0.000 0.443 160 G N -0.539 108.225 108.800 -0.059 0.000 2.440 160 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.218 160 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.218 160 G C 1.511 176.383 174.900 -0.047 0.000 1.154 160 G CA 1.262 46.333 45.100 -0.048 0.000 0.767 160 G HN 0.326 nan 8.290 nan 0.000 0.552 161 V N 1.061 120.938 119.914 -0.063 0.000 2.343 161 V HA -0.162 3.957 4.120 -0.001 0.000 0.247 161 V C 2.781 178.851 176.094 -0.041 0.000 1.051 161 V CA 1.558 63.829 62.300 -0.049 0.000 1.036 161 V CB -0.335 31.448 31.823 -0.066 0.000 0.654 161 V HN 0.408 nan 8.190 nan 0.000 0.451 162 I N 0.484 121.027 120.570 -0.046 0.000 2.226 162 I HA -0.151 4.018 4.170 -0.001 0.000 0.245 162 I C 2.550 178.648 176.117 -0.033 0.000 1.100 162 I CA 1.640 62.917 61.300 -0.039 0.000 1.374 162 I CB -0.827 37.152 38.000 -0.035 0.000 1.057 162 I HN 0.406 nan 8.210 nan 0.000 0.413 163 G N 0.876 109.659 108.800 -0.028 0.000 2.402 163 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 163 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 163 G C 1.615 176.504 174.900 -0.019 0.000 1.162 163 G CA 0.372 45.458 45.100 -0.023 0.000 0.777 163 G HN 0.228 nan 8.290 nan 0.000 0.539 164 L N 1.232 122.447 121.223 -0.014 0.000 2.083 164 L HA -0.005 4.334 4.340 -0.001 0.000 0.209 164 L C 2.849 179.717 176.870 -0.003 0.000 1.083 164 L CA 2.335 57.177 54.840 0.003 0.000 0.752 164 L CB -1.034 41.036 42.059 0.019 0.000 0.899 164 L HN 0.181 nan 8.230 nan 0.000 0.433 165 T N -0.416 114.125 114.554 -0.022 0.000 2.720 165 T HA -0.224 4.125 4.350 -0.001 0.000 0.268 165 T C 1.877 176.548 174.700 -0.047 0.000 1.037 165 T CA 1.887 63.963 62.100 -0.041 0.000 1.144 165 T CB -0.115 68.717 68.868 -0.059 0.000 0.864 165 T HN 0.391 nan 8.240 nan 0.000 0.444 166 K N 0.357 120.733 120.400 -0.040 0.000 2.031 166 K HA -0.012 4.307 4.320 -0.001 0.000 0.205 166 K C 2.672 179.254 176.600 -0.030 0.000 1.049 166 K CA 1.306 57.568 56.287 -0.041 0.000 0.939 166 K CB -0.333 32.146 32.500 -0.035 0.000 0.717 166 K HN 0.174 nan 8.250 nan 0.000 0.438 167 T N 0.965 115.508 114.554 -0.017 0.000 2.720 167 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 167 T C 2.063 176.760 174.700 -0.005 0.000 1.037 167 T CA 1.700 63.796 62.100 -0.007 0.000 1.144 167 T CB -0.194 68.677 68.868 0.006 0.000 0.864 167 T HN 0.148 nan 8.240 nan 0.000 0.444 168 S N 1.360 117.057 115.700 -0.004 0.000 2.356 168 S HA -0.028 4.441 4.470 -0.001 0.000 0.223 168 S C 2.616 177.202 174.600 -0.023 0.000 1.032 168 S CA 0.942 59.138 58.200 -0.006 0.000 1.005 168 S CB -0.674 62.523 63.200 -0.005 0.000 0.867 168 S HN 0.593 nan 8.310 nan 0.000 0.449 169 A N 1.951 124.747 122.820 -0.040 0.000 1.892 169 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 169 A C 2.070 179.628 177.584 -0.043 0.000 1.188 169 A CA 1.877 53.882 52.037 -0.054 0.000 0.631 169 A CB -0.544 18.410 19.000 -0.076 0.000 0.822 169 A HN 0.476 nan 8.150 nan 0.000 0.447 170 K N -0.735 119.644 120.400 -0.035 0.000 2.057 170 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 170 K C 1.982 178.571 176.600 -0.019 0.000 1.050 170 K CA 1.454 57.724 56.287 -0.028 0.000 0.935 170 K CB -0.144 32.342 32.500 -0.023 0.000 0.715 170 K HN 0.608 nan 8.250 nan 0.000 0.439 171 E N 0.080 120.273 120.200 -0.013 0.000 2.208 171 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 171 E C 1.144 177.738 176.600 -0.009 0.000 0.988 171 E CA 0.621 57.017 56.400 -0.007 0.000 0.828 171 E CB 0.278 29.978 29.700 0.001 0.000 0.763 171 E HN 0.070 nan 8.360 nan 0.000 0.478 172 L N -0.484 120.732 121.223 -0.012 0.000 2.664 172 L HA 0.228 4.568 4.340 -0.001 0.000 0.233 172 L C 1.926 178.790 176.870 -0.010 0.000 1.113 172 L CA 0.360 55.194 54.840 -0.011 0.000 0.896 172 L CB -0.423 41.630 42.059 -0.010 0.000 1.163 172 L HN -0.043 nan 8.230 nan 0.000 0.497 173 A N 0.165 122.976 122.820 -0.015 0.000 1.948 173 A HA -0.261 4.058 4.320 -0.001 0.000 0.220 173 A C 2.398 179.981 177.584 -0.001 0.000 1.177 173 A CA 2.211 54.240 52.037 -0.013 0.000 0.636 173 A CB -0.684 18.302 19.000 -0.023 0.000 0.815 173 A HN 0.530 nan 8.150 nan 0.000 0.449 174 S N -1.108 114.590 115.700 -0.003 0.000 2.474 174 S HA -0.034 4.435 4.470 -0.001 0.000 0.235 174 S C 1.246 175.846 174.600 -0.001 0.000 0.997 174 S CA 0.696 58.896 58.200 -0.000 0.000 0.949 174 S CB -0.098 63.099 63.200 -0.004 0.000 0.766 174 S HN 0.482 nan 8.310 nan 0.000 0.517 175 R N 1.632 122.130 120.500 -0.003 0.000 2.696 175 R HA 0.295 4.634 4.340 -0.001 0.000 0.355 175 R C -0.385 175.920 176.300 0.009 0.000 1.138 175 R CA -0.267 55.829 56.100 -0.007 0.000 1.059 175 R CB -1.003 29.288 30.300 -0.015 0.000 1.380 175 R HN 0.345 nan 8.270 nan 0.000 0.578 176 N N 0.993 119.706 118.700 0.021 0.000 2.716 176 N HA -0.218 4.521 4.740 -0.001 0.000 0.250 176 N C -0.497 175.044 175.510 0.052 0.000 1.033 176 N CA 0.959 54.034 53.050 0.042 0.000 0.727 176 N CB -1.363 37.161 38.487 0.061 0.000 0.950 176 N HN 0.399 nan 8.380 nan 0.000 0.541 177 I N 0.358 120.945 120.570 0.029 0.000 2.378 177 I HA 0.220 4.389 4.170 -0.001 0.000 0.291 177 I C 0.868 176.981 176.117 -0.006 0.000 0.992 177 I CA -0.634 60.680 61.300 0.023 0.000 1.154 177 I CB 1.781 39.793 38.000 0.020 0.000 1.315 177 I HN 0.059 nan 8.210 nan 0.000 0.448 178 T N 3.335 117.877 114.554 -0.019 0.000 2.902 178 T HA 0.764 5.113 4.350 -0.001 0.000 0.283 178 T C -0.523 174.128 174.700 -0.081 0.000 1.009 178 T CA -0.676 61.389 62.100 -0.059 0.000 1.051 178 T CB 1.774 70.599 68.868 -0.072 0.000 0.999 178 T HN 0.243 nan 8.240 nan 0.000 0.474 179 V N 3.620 123.464 119.914 -0.117 0.000 2.524 179 V HA 0.566 4.685 4.120 -0.001 0.000 0.297 179 V C -0.744 175.225 176.094 -0.207 0.000 1.035 179 V CA -0.908 61.315 62.300 -0.128 0.000 0.867 179 V CB 1.440 33.214 31.823 -0.081 0.000 1.004 179 V HN 0.988 nan 8.190 nan 0.000 0.426 180 N N 2.045 120.572 118.700 -0.288 0.000 2.455 180 N HA 0.860 5.599 4.740 -0.001 0.000 0.278 180 N C -0.862 174.471 175.510 -0.295 0.000 1.291 180 N CA -0.464 52.316 53.050 -0.449 0.000 0.780 180 N CB 2.845 40.684 38.487 -1.081 0.000 1.520 180 N HN 0.787 nan 8.380 nan 0.000 0.486 181 A N 0.759 123.442 122.820 -0.227 0.000 2.386 181 A HA 0.760 5.079 4.320 -0.001 0.000 0.311 181 A C -0.833 176.792 177.584 0.069 0.000 1.068 181 A CA -0.504 51.498 52.037 -0.058 0.000 0.743 181 A CB 0.768 19.743 19.000 -0.042 0.000 1.258 181 A HN 0.570 nan 8.150 nan 0.000 0.429 182 I N 1.516 122.161 120.570 0.125 0.000 2.378 182 I HA 0.532 4.701 4.170 -0.001 0.000 0.291 182 I C 0.484 176.653 176.117 0.086 0.000 0.992 182 I CA -0.167 61.232 61.300 0.164 0.000 1.154 182 I CB 2.079 40.194 38.000 0.191 0.000 1.315 182 I HN 0.698 nan 8.210 nan 0.000 0.448 183 A N 8.381 131.244 122.820 0.071 0.000 2.394 183 A HA 0.691 5.010 4.320 -0.001 0.000 0.333 183 A C -2.609 174.995 177.584 0.034 0.000 1.397 183 A CA -1.585 50.475 52.037 0.037 0.000 0.884 183 A CB -0.157 18.853 19.000 0.017 0.000 1.147 183 A HN 0.318 nan 8.150 nan 0.000 0.505 184 P HA 0.270 nan 4.420 nan 0.000 0.271 184 P C 0.882 178.188 177.300 0.009 0.000 1.218 184 P CA 0.264 63.390 63.100 0.044 0.000 0.780 184 P CB 1.285 33.030 31.700 0.075 0.000 0.901 185 G N 1.304 110.088 108.800 -0.026 0.000 3.137 185 G HA2 0.258 4.217 3.960 -0.001 0.000 0.163 185 G HA3 0.258 4.217 3.960 -0.001 0.000 0.163 185 G C -0.876 174.004 174.900 -0.034 0.000 1.602 185 G CA -0.199 44.803 45.100 -0.164 0.000 1.067 185 G HN 0.320 nan 8.290 nan 0.000 0.568 186 F N 1.324 121.359 119.950 0.142 0.000 2.368 186 F HA 0.460 4.987 4.527 -0.001 0.000 0.362 186 F C 0.084 175.983 175.800 0.164 0.000 1.137 186 F CA -1.394 56.699 58.000 0.155 0.000 1.161 186 F CB 0.737 39.920 39.000 0.306 0.000 1.265 186 F HN -0.133 nan 8.300 nan 0.000 0.530 187 I N 2.640 123.356 120.570 0.244 0.000 2.412 187 I HA 0.320 4.490 4.170 -0.001 0.000 0.296 187 I C 1.285 177.431 176.117 0.047 0.000 0.987 187 I CA -0.652 60.736 61.300 0.148 0.000 1.180 187 I CB 1.174 39.238 38.000 0.106 0.000 1.340 187 I HN 0.582 nan 8.210 nan 0.000 0.455 188 A N 4.802 127.652 122.820 0.049 0.000 1.892 188 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 188 A C 2.017 179.573 177.584 -0.046 0.000 1.188 188 A CA 2.714 54.736 52.037 -0.025 0.000 0.631 188 A CB -1.002 18.020 19.000 0.038 0.000 0.822 188 A HN 0.828 nan 8.150 nan 0.000 0.447 189 T N -2.373 112.176 114.554 -0.009 0.000 3.007 189 T HA -0.086 4.263 4.350 -0.001 0.000 0.270 189 T C 1.102 175.788 174.700 -0.023 0.000 1.107 189 T CA 1.291 63.383 62.100 -0.013 0.000 1.118 189 T CB -0.319 68.552 68.868 0.005 0.000 0.889 189 T HN 0.397 nan 8.240 nan 0.000 0.506 190 D N 1.359 121.746 120.400 -0.021 0.000 2.312 190 D HA 0.100 4.739 4.640 -0.001 0.000 0.211 190 D C 1.241 177.488 176.300 -0.088 0.000 0.964 190 D CA 0.799 54.780 54.000 -0.032 0.000 0.877 190 D CB -0.077 40.729 40.800 0.009 0.000 0.924 190 D HN 0.503 nan 8.370 nan 0.000 0.515 191 M N -0.130 119.388 119.600 -0.136 0.000 2.576 191 M HA 0.067 4.546 4.480 -0.001 0.000 0.322 191 M C 1.488 177.685 176.300 -0.172 0.000 1.184 191 M CA -0.096 55.076 55.300 -0.213 0.000 0.967 191 M CB 0.712 33.078 32.600 -0.390 0.000 1.372 191 M HN -0.172 nan 8.290 nan 0.000 0.509 192 T N -2.440 112.047 114.554 -0.112 0.000 2.803 192 T HA -0.209 4.141 4.350 -0.001 0.000 0.269 192 T C 1.357 176.007 174.700 -0.084 0.000 1.052 192 T CA 2.025 64.075 62.100 -0.083 0.000 1.136 192 T CB -0.334 68.501 68.868 -0.055 0.000 0.864 192 T HN 0.452 nan 8.240 nan 0.000 0.467 193 D N 1.731 122.076 120.400 -0.092 0.000 2.103 193 D HA -0.125 4.514 4.640 -0.001 0.000 0.190 193 D C 0.470 176.709 176.300 -0.101 0.000 0.997 193 D CA 1.131 55.077 54.000 -0.090 0.000 0.833 193 D CB -0.334 40.406 40.800 -0.099 0.000 0.961 193 D HN 0.372 nan 8.370 nan 0.000 0.447 194 V N 2.142 121.973 119.914 -0.138 0.000 2.267 194 V HA 0.121 4.240 4.120 -0.001 0.000 0.254 194 V C 0.593 176.608 176.094 -0.131 0.000 1.144 194 V CA -0.284 61.929 62.300 -0.144 0.000 0.992 194 V CB 0.962 32.664 31.823 -0.202 0.000 1.199 194 V HN 0.255 nan 8.190 nan 0.000 0.493 195 L N 1.161 122.331 121.223 -0.089 0.000 2.607 195 L HA 0.265 4.604 4.340 -0.001 0.000 0.228 195 L C 1.087 177.928 176.870 -0.047 0.000 1.123 195 L CA 0.644 55.445 54.840 -0.066 0.000 0.890 195 L CB -0.579 41.450 42.059 -0.050 0.000 1.103 195 L HN 0.604 nan 8.230 nan 0.000 0.468 196 D N 2.196 122.566 120.400 -0.049 0.000 2.363 196 D HA -0.061 4.578 4.640 -0.001 0.000 0.263 196 D C 0.136 176.424 176.300 -0.020 0.000 1.258 196 D CA 0.072 54.053 54.000 -0.031 0.000 0.907 196 D CB 0.979 41.760 40.800 -0.032 0.000 1.107 196 D HN 0.098 nan 8.370 nan 0.000 0.495 197 E N 3.695 123.890 120.200 -0.007 0.000 2.676 197 E HA 0.004 4.353 4.350 -0.001 0.000 0.318 197 E C 0.109 176.716 176.600 0.012 0.000 1.514 197 E CA 0.144 56.549 56.400 0.009 0.000 1.667 197 E CB 0.002 29.709 29.700 0.011 0.000 1.336 197 E HN 0.575 nan 8.360 nan 0.000 0.492 198 N N -0.843 117.862 118.700 0.009 0.000 2.223 198 N HA 0.063 4.802 4.740 -0.001 0.000 0.309 198 N C 1.263 176.778 175.510 0.009 0.000 0.844 198 N CA -0.114 52.942 53.050 0.010 0.000 0.672 198 N CB 0.062 38.552 38.487 0.004 0.000 2.157 198 N HN 0.005 nan 8.380 nan 0.000 0.984 199 I N 1.418 121.984 120.570 -0.007 0.000 2.264 199 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 199 I C 2.219 178.326 176.117 -0.017 0.000 1.111 199 I CA 1.159 62.446 61.300 -0.022 0.000 1.382 199 I CB -0.136 37.833 38.000 -0.051 0.000 1.060 199 I HN 0.202 nan 8.210 nan 0.000 0.418 200 K N 1.030 121.432 120.400 0.003 0.000 2.001 200 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 200 K C 2.276 178.981 176.600 0.176 0.000 1.048 200 K CA 1.422 57.758 56.287 0.082 0.000 0.932 200 K CB -0.192 32.354 32.500 0.076 0.000 0.715 200 K HN 0.275 nan 8.250 nan 0.000 0.437 201 A N 1.322 124.200 122.820 0.097 0.000 2.024 201 A HA -0.183 4.136 4.320 -0.001 0.000 0.220 201 A C 1.824 179.437 177.584 0.048 0.000 1.164 201 A CA 1.511 53.586 52.037 0.062 0.000 0.643 201 A CB -0.274 18.747 19.000 0.035 0.000 0.806 201 A HN 0.287 nan 8.150 nan 0.000 0.451 202 E N -0.606 119.627 120.200 0.055 0.000 2.042 202 E HA -0.054 4.295 4.350 -0.001 0.000 0.189 202 E C 2.085 178.738 176.600 0.088 0.000 0.974 202 E CA 0.909 57.341 56.400 0.053 0.000 0.806 202 E CB -0.468 29.257 29.700 0.042 0.000 0.769 202 E HN 0.687 nan 8.360 nan 0.000 0.451 203 M N 0.507 120.174 119.600 0.112 0.000 2.128 203 M HA -0.263 4.216 4.480 -0.001 0.000 0.253 203 M C 2.301 178.755 176.300 0.257 0.000 1.079 203 M CA 1.391 56.819 55.300 0.213 0.000 1.082 203 M CB -0.371 32.271 32.600 0.069 0.000 1.335 203 M HN 0.057 nan 8.290 nan 0.000 0.401 204 L N 0.144 121.426 121.223 0.098 0.000 2.141 204 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 204 L C 2.182 179.021 176.870 -0.051 0.000 1.094 204 L CA 1.791 56.556 54.840 -0.125 0.000 0.763 204 L CB -0.497 41.413 42.059 -0.250 0.000 0.908 204 L HN 0.159 nan 8.230 nan 0.000 0.437 205 K N -1.101 119.302 120.400 0.005 0.000 2.152 205 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 205 K C 1.752 178.368 176.600 0.026 0.000 1.048 205 K CA 0.907 57.200 56.287 0.010 0.000 0.933 205 K CB -0.219 32.295 32.500 0.022 0.000 0.721 205 K HN 0.190 nan 8.250 nan 0.000 0.447 206 L N 0.725 121.988 121.223 0.067 0.000 2.465 206 L HA 0.002 4.341 4.340 -0.001 0.000 0.224 206 L C 0.755 177.648 176.870 0.037 0.000 1.145 206 L CA 1.137 56.021 54.840 0.073 0.000 0.834 206 L CB -0.240 41.904 42.059 0.142 0.000 0.944 206 L HN 0.063 nan 8.230 nan 0.000 0.451 207 I N -0.023 120.559 120.570 0.020 0.000 2.328 207 I HA 0.170 4.339 4.170 -0.001 0.000 0.287 207 I C -1.295 174.804 176.117 -0.030 0.000 1.012 207 I CA -1.585 59.708 61.300 -0.011 0.000 1.195 207 I CB 1.418 39.404 38.000 -0.024 0.000 1.350 207 I HN -0.120 nan 8.210 nan 0.000 0.464 208 P HA -0.199 nan 4.420 nan 0.000 0.218 208 P C 1.472 178.753 177.300 -0.033 0.000 1.148 208 P CA 1.028 64.112 63.100 -0.025 0.000 0.822 208 P CB 0.291 31.979 31.700 -0.020 0.000 0.784 209 A N 0.125 122.923 122.820 -0.036 0.000 2.125 209 A HA 0.188 4.507 4.320 -0.001 0.000 0.219 209 A C 1.486 179.035 177.584 -0.058 0.000 1.156 209 A CA 1.302 53.315 52.037 -0.040 0.000 0.671 209 A CB -1.385 17.596 19.000 -0.032 0.000 0.794 209 A HN 0.204 nan 8.150 nan 0.000 0.459 210 A N -1.778 120.994 122.820 -0.080 0.000 2.860 210 A HA -0.158 4.161 4.320 -0.001 0.000 0.267 210 A C 0.250 177.734 177.584 -0.167 0.000 1.421 210 A CA 1.507 53.478 52.037 -0.111 0.000 0.831 210 A CB -2.453 16.502 19.000 -0.074 0.000 1.041 210 A HN 1.731 nan 8.150 nan 0.000 0.623 211 Q N -2.019 117.659 119.800 -0.204 0.000 2.527 211 Q HA 0.741 5.080 4.340 -0.001 0.000 0.280 211 Q C -0.607 175.255 176.000 -0.229 0.000 0.977 211 Q CA -1.088 54.569 55.803 -0.243 0.000 0.837 211 Q CB 0.836 29.520 28.738 -0.090 0.000 1.454 211 Q HN 0.521 nan 8.270 nan 0.000 0.387 212 F N 0.726 120.714 119.950 0.062 0.000 2.410 212 F HA 0.567 5.093 4.527 -0.002 0.000 0.334 212 F C 1.426 177.262 175.800 0.060 0.000 1.134 212 F CA 0.500 58.552 58.000 0.086 0.000 1.227 212 F CB 0.855 39.905 39.000 0.084 0.000 1.194 212 F HN 0.766 nan 8.300 nan 0.000 0.571 213 G N 0.567 109.533 108.800 0.275 0.000 2.588 213 G HA2 0.465 4.424 3.960 -0.001 0.000 0.281 213 G HA3 0.465 4.424 3.960 -0.001 0.000 0.281 213 G C -1.121 173.857 174.900 0.131 0.000 1.236 213 G CA -0.598 44.594 45.100 0.152 0.000 0.969 213 G HN 0.723 nan 8.290 nan 0.000 0.504 214 E N -1.618 118.633 120.200 0.084 0.000 2.336 214 E HA 0.589 4.938 4.350 -0.001 0.000 0.267 214 E C 0.804 177.435 176.600 0.051 0.000 0.906 214 E CA -0.477 55.962 56.400 0.064 0.000 0.781 214 E CB 1.784 31.514 29.700 0.049 0.000 1.261 214 E HN 0.402 nan 8.360 nan 0.000 0.436 215 A N 1.298 124.144 122.820 0.043 0.000 1.978 215 A HA -0.270 4.049 4.320 -0.001 0.000 0.220 215 A C 2.084 179.688 177.584 0.033 0.000 1.170 215 A CA 2.057 54.117 52.037 0.039 0.000 0.636 215 A CB -0.686 18.333 19.000 0.032 0.000 0.810 215 A HN 0.648 nan 8.150 nan 0.000 0.448 216 Q N 0.346 120.163 119.800 0.027 0.000 2.226 216 Q HA -0.161 4.179 4.340 -0.001 0.000 0.204 216 Q C 1.257 177.266 176.000 0.016 0.000 0.975 216 Q CA 1.867 57.682 55.803 0.020 0.000 0.866 216 Q CB -0.355 28.392 28.738 0.015 0.000 0.915 216 Q HN 0.647 nan 8.270 nan 0.000 0.440 217 D N -0.370 120.041 120.400 0.019 0.000 2.149 217 D HA -0.154 4.486 4.640 -0.001 0.000 0.198 217 D C 1.578 177.886 176.300 0.013 0.000 0.990 217 D CA 1.034 55.040 54.000 0.011 0.000 0.839 217 D CB 0.032 40.843 40.800 0.019 0.000 0.948 217 D HN 0.309 nan 8.370 nan 0.000 0.460 218 I N 1.158 121.746 120.570 0.029 0.000 2.286 218 I HA -0.107 4.062 4.170 -0.001 0.000 0.245 218 I C 2.566 178.709 176.117 0.042 0.000 1.104 218 I CA 0.437 61.762 61.300 0.041 0.000 1.397 218 I CB -1.451 36.581 38.000 0.054 0.000 1.072 218 I HN -0.141 nan 8.210 nan 0.000 0.417 219 A N 1.385 124.226 122.820 0.036 0.000 1.883 219 A HA -0.306 4.013 4.320 -0.001 0.000 0.217 219 A C 2.183 179.784 177.584 0.028 0.000 1.186 219 A CA 2.394 54.452 52.037 0.034 0.000 0.624 219 A CB -1.150 17.866 19.000 0.026 0.000 0.822 219 A HN 0.490 nan 8.150 nan 0.000 0.444 220 N N 0.273 118.980 118.700 0.012 0.000 2.061 220 N HA -0.164 4.575 4.740 -0.001 0.000 0.193 220 N C 1.690 177.196 175.510 -0.006 0.000 1.030 220 N CA 2.471 55.519 53.050 -0.004 0.000 0.856 220 N CB -0.412 38.057 38.487 -0.029 0.000 1.023 220 N HN 0.396 nan 8.380 nan 0.000 0.424 221 A N -0.270 122.538 122.820 -0.021 0.000 1.897 221 A HA -0.005 4.314 4.320 -0.001 0.000 0.215 221 A C 2.495 180.081 177.584 0.003 0.000 1.181 221 A CA 1.437 53.437 52.037 -0.063 0.000 0.620 221 A CB -0.816 18.156 19.000 -0.047 0.000 0.821 221 A HN 0.182 nan 8.150 nan 0.000 0.443 222 V N -0.232 119.733 119.914 0.084 0.000 2.295 222 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 222 V C 2.744 178.914 176.094 0.126 0.000 1.049 222 V CA 2.524 64.914 62.300 0.150 0.000 1.024 222 V CB -1.172 30.718 31.823 0.112 0.000 0.648 222 V HN 0.592 nan 8.190 nan 0.000 0.447 223 T N -0.037 114.566 114.554 0.082 0.000 2.788 223 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 223 T C 1.633 176.378 174.700 0.075 0.000 1.044 223 T CA 1.831 63.971 62.100 0.065 0.000 1.139 223 T CB -0.367 68.529 68.868 0.048 0.000 0.867 223 T HN 0.498 nan 8.240 nan 0.000 0.454 224 F N 1.040 120.939 119.950 -0.085 0.000 2.102 224 F HA 0.007 4.534 4.527 -0.001 0.000 0.298 224 F C 1.723 177.491 175.800 -0.053 0.000 1.105 224 F CA 1.085 59.004 58.000 -0.134 0.000 1.239 224 F CB -0.620 38.211 39.000 -0.282 0.000 0.991 224 F HN 0.190 nan 8.300 nan 0.000 0.474 225 F N 0.089 119.966 119.950 -0.121 0.000 2.234 225 F HA -0.082 4.445 4.527 0.001 0.000 0.299 225 F C 2.515 178.221 175.800 -0.158 0.000 1.087 225 F CA 0.474 58.354 58.000 -0.200 0.000 1.340 225 F CB -0.584 38.398 39.000 -0.031 0.000 1.031 225 F HN 0.090 nan 8.300 nan 0.000 0.500 226 A N -0.300 122.576 122.820 0.092 0.000 2.119 226 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 226 A C 1.311 178.880 177.584 -0.024 0.000 1.153 226 A CA 0.766 52.821 52.037 0.030 0.000 0.692 226 A CB -0.775 18.244 19.000 0.032 0.000 0.799 226 A HN 0.294 nan 8.150 nan 0.000 0.458 227 S N -0.522 115.141 115.700 -0.062 0.000 2.610 227 S HA 0.255 4.724 4.470 -0.001 0.000 0.273 227 S C 0.212 174.760 174.600 -0.087 0.000 1.274 227 S CA -0.233 57.922 58.200 -0.074 0.000 1.023 227 S CB 0.945 64.099 63.200 -0.077 0.000 0.962 227 S HN 0.250 nan 8.310 nan 0.000 0.523 228 D N 1.346 121.708 120.400 -0.063 0.000 2.221 228 D HA -0.087 4.552 4.640 -0.001 0.000 0.204 228 D C 1.794 178.067 176.300 -0.044 0.000 0.982 228 D CA 1.377 55.348 54.000 -0.048 0.000 0.857 228 D CB -0.223 40.555 40.800 -0.037 0.000 0.934 228 D HN 0.655 nan 8.370 nan 0.000 0.475 229 Q N -0.036 119.728 119.800 -0.059 0.000 2.172 229 Q HA -0.017 4.322 4.340 -0.001 0.000 0.200 229 Q C 1.676 177.635 176.000 -0.068 0.000 0.964 229 Q CA 0.866 56.644 55.803 -0.041 0.000 0.855 229 Q CB -0.055 28.676 28.738 -0.012 0.000 0.918 229 Q HN 0.202 nan 8.270 nan 0.000 0.444 230 S N 0.516 116.105 115.700 -0.186 0.000 2.840 230 S HA 0.006 4.475 4.470 -0.001 0.000 0.235 230 S C 1.246 175.821 174.600 -0.041 0.000 0.968 230 S CA -0.210 57.856 58.200 -0.222 0.000 1.026 230 S CB -0.274 62.573 63.200 -0.589 0.000 0.788 230 S HN 0.402 nan 8.310 nan 0.000 0.487 231 K N -0.274 120.131 120.400 0.009 0.000 2.211 231 K HA -0.176 4.144 4.320 -0.001 0.000 0.204 231 K C 1.191 177.871 176.600 0.133 0.000 1.047 231 K CA 1.166 57.486 56.287 0.056 0.000 0.935 231 K CB -0.537 31.999 32.500 0.060 0.000 0.728 231 K HN 0.498 nan 8.250 nan 0.000 0.452 232 Y N 1.656 121.954 120.300 -0.004 0.000 2.470 232 Y HA 0.347 4.897 4.550 -0.001 0.000 0.284 232 Y C -0.124 175.788 175.900 0.021 0.000 1.188 232 Y CA -1.197 56.909 58.100 0.010 0.000 1.269 232 Y CB 0.265 38.736 38.460 0.020 0.000 1.094 232 Y HN -0.073 nan 8.280 nan 0.000 0.518 233 I N 0.456 121.040 120.570 0.023 0.000 2.355 233 I HA 0.318 4.487 4.170 -0.001 0.000 0.288 233 I C -0.020 176.034 176.117 -0.104 0.000 0.999 233 I CA -0.333 60.961 61.300 -0.011 0.000 1.163 233 I CB 1.597 39.692 38.000 0.158 0.000 1.316 233 I HN -0.150 nan 8.210 nan 0.000 0.454 234 T N 3.495 117.958 114.554 -0.152 0.000 2.923 234 T HA 0.555 4.904 4.350 -0.001 0.000 0.311 234 T C 0.418 175.027 174.700 -0.153 0.000 1.183 234 T CA 0.314 62.314 62.100 -0.167 0.000 1.020 234 T CB 1.540 70.325 68.868 -0.139 0.000 1.165 234 T HN 0.961 nan 8.240 nan 0.000 0.482 235 G N 2.684 111.390 108.800 -0.158 0.000 2.148 235 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.254 235 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.254 235 G C -0.080 174.752 174.900 -0.113 0.000 0.981 235 G CA 0.170 45.197 45.100 -0.121 0.000 0.670 235 G HN 0.703 nan 8.290 nan 0.000 0.528 236 Q N 0.125 119.834 119.800 -0.151 0.000 2.226 236 Q HA 0.673 5.012 4.340 -0.001 0.000 0.256 236 Q C -0.218 175.725 176.000 -0.094 0.000 0.962 236 Q CA -0.111 55.637 55.803 -0.092 0.000 0.887 236 Q CB 1.642 30.360 28.738 -0.033 0.000 1.282 236 Q HN 0.205 nan 8.270 nan 0.000 0.449 237 T N 1.940 116.492 114.554 -0.005 0.000 2.809 237 T HA 0.438 4.787 4.350 -0.001 0.000 0.284 237 T C -0.758 174.006 174.700 0.106 0.000 0.992 237 T CA -0.518 61.603 62.100 0.034 0.000 0.957 237 T CB 0.689 69.565 68.868 0.012 0.000 0.942 237 T HN 0.259 nan 8.240 nan 0.000 0.439 238 L N 4.504 125.841 121.223 0.189 0.000 2.280 238 L HA 0.530 4.869 4.340 -0.001 0.000 0.287 238 L C -0.610 176.326 176.870 0.109 0.000 1.023 238 L CA -0.617 54.334 54.840 0.185 0.000 0.819 238 L CB 0.778 43.011 42.059 0.290 0.000 1.212 238 L HN 0.412 nan 8.230 nan 0.000 0.420 239 N N 4.264 122.999 118.700 0.057 0.000 2.442 239 N HA 0.238 4.977 4.740 -0.001 0.000 0.265 239 N C -0.893 174.625 175.510 0.014 0.000 1.138 239 N CA -0.143 52.923 53.050 0.026 0.000 0.956 239 N CB 1.518 40.006 38.487 0.002 0.000 1.067 239 N HN 0.362 nan 8.380 nan 0.000 0.474 240 V N 2.677 122.600 119.914 0.014 0.000 2.266 240 V HA 0.229 4.348 4.120 -0.001 0.000 0.271 240 V C -0.048 176.046 176.094 0.000 0.000 1.032 240 V CA -0.520 61.783 62.300 0.006 0.000 0.806 240 V CB 0.563 32.396 31.823 0.016 0.000 1.052 240 V HN 0.733 nan 8.190 nan 0.000 0.449 241 D N 2.066 122.458 120.400 -0.014 0.000 2.583 241 D HA 0.147 4.787 4.640 -0.001 0.000 0.282 241 D C 1.200 177.483 176.300 -0.028 0.000 1.485 241 D CA 0.369 54.348 54.000 -0.035 0.000 0.834 241 D CB 0.154 40.906 40.800 -0.080 0.000 1.258 241 D HN 0.682 nan 8.370 nan 0.000 0.470 242 G N 0.382 109.174 108.800 -0.015 0.000 2.187 242 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.261 242 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.261 242 G C 1.249 176.133 174.900 -0.025 0.000 1.000 242 G CA 0.833 45.923 45.100 -0.017 0.000 0.718 242 G HN 1.524 nan 8.290 nan 0.000 0.519 243 G N -1.417 107.366 108.800 -0.029 0.000 2.141 243 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.231 243 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.231 243 G C 0.959 175.840 174.900 -0.032 0.000 0.984 243 G CA 1.278 46.362 45.100 -0.027 0.000 0.660 243 G HN 1.293 nan 8.290 nan 0.000 0.525 244 M N -0.198 119.373 119.600 -0.048 0.000 2.132 244 M HA 0.196 4.675 4.480 -0.001 0.000 0.263 244 M C 0.548 176.817 176.300 -0.052 0.000 1.065 244 M CA 1.749 57.012 55.300 -0.060 0.000 1.122 244 M CB 0.219 32.744 32.600 -0.125 0.000 1.365 244 M HN 0.116 nan 8.290 nan 0.000 0.411 245 V N 2.006 121.887 119.914 -0.054 0.000 2.350 245 V HA 0.391 4.510 4.120 -0.001 0.000 0.285 245 V C -0.382 175.699 176.094 -0.023 0.000 1.014 245 V CA -0.395 61.883 62.300 -0.036 0.000 0.831 245 V CB 1.279 33.076 31.823 -0.042 0.000 1.000 245 V HN 0.362 nan 8.190 nan 0.000 0.433 246 M N 0.000 119.591 119.600 -0.014 0.000 2.572 246 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 246 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 246 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 246 M HN 0.000 nan 8.290 nan 0.000 0.411