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 1jd2_1_Q DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QDSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYKNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ 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 0.000 176.343 176.300 0.071 0.000 1.140 -1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 -1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 I N 1.091 121.605 120.570 -0.094 0.000 2.378 2 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 2 I C -0.890 175.174 176.117 -0.089 0.000 0.992 2 I CA -0.718 60.491 61.300 -0.152 0.000 1.154 2 I CB 1.113 38.866 38.000 -0.412 0.000 1.315 2 I HN 0.154 nan 8.210 nan 0.000 0.448 3 I N 7.833 128.386 120.570 -0.028 0.000 2.500 3 I HA 0.477 4.647 4.170 -0.000 0.000 0.286 3 I C -0.464 175.667 176.117 0.024 0.000 1.063 3 I CA -0.401 60.903 61.300 0.007 0.000 1.062 3 I CB 1.595 39.645 38.000 0.082 0.000 1.223 3 I HN 0.413 nan 8.210 nan 0.000 0.435 4 L N 4.844 126.068 121.223 0.002 0.000 2.354 4 L HA 0.984 5.324 4.340 -0.000 0.000 0.264 4 L C 0.154 177.035 176.870 0.020 0.000 1.008 4 L CA -0.645 54.211 54.840 0.027 0.000 0.819 4 L CB 2.721 44.789 42.059 0.016 0.000 1.339 4 L HN 0.665 nan 8.230 nan 0.000 0.420 5 G N 1.293 110.117 108.800 0.040 0.000 2.733 5 G HA2 0.693 4.653 3.960 -0.000 0.000 0.297 5 G HA3 0.693 4.653 3.960 -0.000 0.000 0.297 5 G C -2.312 172.615 174.900 0.045 0.000 1.422 5 G CA -0.349 44.767 45.100 0.027 0.000 0.942 5 G HN 0.402 nan 8.290 nan 0.000 0.510 6 I N 0.266 120.863 120.570 0.045 0.000 2.649 6 I HA 0.619 4.789 4.170 -0.000 0.000 0.289 6 I C -0.461 175.696 176.117 0.067 0.000 1.222 6 I CA -1.049 60.298 61.300 0.080 0.000 1.046 6 I CB 2.049 40.128 38.000 0.132 0.000 1.272 6 I HN 0.658 nan 8.210 nan 0.000 0.425 7 R N 7.816 128.345 120.500 0.049 0.000 2.255 7 R HA 0.750 5.090 4.340 -0.000 0.000 0.326 7 R C -0.573 175.807 176.300 0.133 0.000 0.986 7 R CA -0.550 55.575 56.100 0.041 0.000 0.847 7 R CB 1.291 31.564 30.300 -0.046 0.000 1.111 7 R HN 0.589 nan 8.270 nan 0.000 0.452 8 V N 1.869 121.838 119.914 0.092 0.000 4.635 8 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 8 V C 1.252 177.359 176.094 0.021 0.000 1.265 8 V CA 0.162 62.509 62.300 0.079 0.000 0.747 8 V CB 0.281 32.137 31.823 0.055 0.000 1.246 8 V HN 0.946 nan 8.190 nan 0.000 0.404 9 Q N -1.050 118.746 119.800 -0.007 0.000 2.204 9 Q HA 0.001 4.341 4.340 -0.000 0.000 0.198 9 Q C 0.831 176.804 176.000 -0.045 0.000 0.946 9 Q CA 1.307 57.091 55.803 -0.031 0.000 0.859 9 Q CB 0.260 28.979 28.738 -0.031 0.000 0.946 9 Q HN 0.872 nan 8.270 nan 0.000 0.474 10 D N 0.407 120.798 120.400 -0.014 0.000 2.593 10 D HA 0.178 4.818 4.640 -0.000 0.000 0.241 10 D C -0.724 175.600 176.300 0.040 0.000 1.257 10 D CA 0.302 54.306 54.000 0.007 0.000 0.828 10 D CB 1.043 41.882 40.800 0.064 0.000 1.049 10 D HN 0.231 nan 8.370 nan 0.000 0.490 11 S N -2.072 113.627 115.700 -0.002 0.000 2.655 11 S HA 0.463 4.933 4.470 -0.000 0.000 0.263 11 S C -1.438 173.177 174.600 0.025 0.000 1.091 11 S CA -0.830 57.397 58.200 0.046 0.000 0.865 11 S CB 1.739 64.999 63.200 0.099 0.000 1.146 11 S HN -0.181 nan 8.310 nan 0.000 0.482 12 V N 1.178 121.123 119.914 0.051 0.000 2.668 12 V HA 0.549 4.669 4.120 -0.000 0.000 0.304 12 V C -1.032 175.090 176.094 0.046 0.000 1.071 12 V CA -0.513 61.810 62.300 0.039 0.000 0.894 12 V CB 1.484 33.324 31.823 0.028 0.000 1.008 12 V HN 0.836 nan 8.190 nan 0.000 0.425 13 I N 5.492 126.086 120.570 0.041 0.000 2.441 13 I HA 0.540 4.710 4.170 -0.000 0.000 0.295 13 I C -0.782 175.340 176.117 0.009 0.000 0.994 13 I CA -0.609 60.708 61.300 0.028 0.000 1.144 13 I CB 1.798 39.821 38.000 0.038 0.000 1.314 13 I HN 0.297 nan 8.210 nan 0.000 0.445 14 L N 5.456 126.671 121.223 -0.014 0.000 2.362 14 L HA 0.758 5.098 4.340 -0.000 0.000 0.275 14 L C -0.278 176.546 176.870 -0.077 0.000 0.998 14 L CA -0.624 54.197 54.840 -0.031 0.000 0.820 14 L CB 1.988 44.034 42.059 -0.021 0.000 1.270 14 L HN 0.677 nan 8.230 nan 0.000 0.415 15 A N 2.224 124.992 122.820 -0.086 0.000 2.355 15 A HA 0.884 5.204 4.320 -0.000 0.000 0.317 15 A C -0.715 176.807 177.584 -0.103 0.000 1.094 15 A CA -0.435 51.520 52.037 -0.137 0.000 0.764 15 A CB 1.604 20.509 19.000 -0.159 0.000 1.230 15 A HN 0.594 nan 8.150 nan 0.000 0.448 16 S N 0.917 116.554 115.700 -0.104 0.000 2.603 16 S HA 0.490 4.960 4.470 -0.000 0.000 0.274 16 S C -0.141 174.437 174.600 -0.035 0.000 1.168 16 S CA -0.591 57.558 58.200 -0.085 0.000 0.963 16 S CB 1.568 64.696 63.200 -0.120 0.000 1.078 16 S HN 1.177 nan 8.310 nan 0.000 0.477 17 S N 2.357 118.055 115.700 -0.003 0.000 2.559 17 S HA 0.100 4.570 4.470 -0.000 0.000 0.282 17 S C 0.318 174.978 174.600 0.100 0.000 1.336 17 S CA -0.320 57.962 58.200 0.138 0.000 1.037 17 S CB 0.224 63.511 63.200 0.146 0.000 0.853 17 S HN 0.717 nan 8.310 nan 0.000 0.523 18 K N 0.655 121.133 120.400 0.130 0.000 2.570 18 K HA 0.397 4.717 4.320 -0.000 0.000 0.210 18 K C -0.056 176.587 176.600 0.070 0.000 1.048 18 K CA -0.073 56.257 56.287 0.072 0.000 1.167 18 K CB 0.405 32.937 32.500 0.053 0.000 0.892 18 K HN 0.674 nan 8.250 nan 0.000 0.480 19 A N 0.750 123.626 122.820 0.093 0.000 2.386 19 A HA 0.606 4.926 4.320 -0.000 0.000 0.311 19 A C -0.746 176.884 177.584 0.076 0.000 1.068 19 A CA -0.626 51.459 52.037 0.080 0.000 0.743 19 A CB 1.501 20.556 19.000 0.091 0.000 1.258 19 A HN 0.013 nan 8.150 nan 0.000 0.429 20 V N 2.042 121.993 119.914 0.062 0.000 2.407 20 V HA 0.531 4.651 4.120 -0.000 0.000 0.291 20 V C -0.100 176.025 176.094 0.052 0.000 1.018 20 V CA -0.348 61.988 62.300 0.060 0.000 0.842 20 V CB 1.362 33.219 31.823 0.057 0.000 0.996 20 V HN 0.919 nan 8.190 nan 0.000 0.426 21 T N 5.432 120.017 114.554 0.053 0.000 2.824 21 T HA 0.630 4.980 4.350 -0.000 0.000 0.280 21 T C -0.291 174.432 174.700 0.039 0.000 0.995 21 T CA -0.751 61.376 62.100 0.045 0.000 1.009 21 T CB 1.326 70.225 68.868 0.051 0.000 0.955 21 T HN 0.396 nan 8.240 nan 0.000 0.452 22 R N 1.959 122.478 120.500 0.032 0.000 2.468 22 R HA 0.557 4.897 4.340 -0.000 0.000 0.302 22 R C 0.974 177.288 176.300 0.023 0.000 1.041 22 R CA -0.113 56.004 56.100 0.027 0.000 0.899 22 R CB 0.770 31.085 30.300 0.025 0.000 1.167 22 R HN 1.017 nan 8.270 nan 0.000 0.483 23 G N 3.326 112.139 108.800 0.022 0.000 2.677 23 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.321 23 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.321 23 G C 0.842 175.754 174.900 0.019 0.000 1.181 23 G CA 0.594 45.705 45.100 0.019 0.000 0.965 23 G HN 0.571 nan 8.290 nan 0.000 0.548 24 I N 1.349 121.929 120.570 0.017 0.000 3.427 24 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 24 I C 0.619 176.746 176.117 0.016 0.000 1.249 24 I CA 1.126 62.435 61.300 0.016 0.000 1.421 24 I CB -0.030 37.977 38.000 0.012 0.000 1.086 24 I HN 0.331 nan 8.210 nan 0.000 0.448 25 S N -0.285 115.426 115.700 0.018 0.000 2.689 25 S HA 0.496 4.966 4.470 -0.000 0.000 0.306 25 S C -0.548 174.065 174.600 0.023 0.000 1.104 25 S CA -0.537 57.674 58.200 0.018 0.000 0.973 25 S CB 2.500 65.709 63.200 0.016 0.000 1.121 25 S HN -0.113 nan 8.310 nan 0.000 0.523 26 V N 2.802 122.729 119.914 0.021 0.000 2.311 26 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 26 V C 0.751 176.860 176.094 0.024 0.000 1.022 26 V CA -0.198 62.118 62.300 0.026 0.000 0.830 26 V CB 0.431 32.267 31.823 0.023 0.000 1.012 26 V HN 0.789 nan 8.190 nan 0.000 0.452 27 L N 3.029 124.269 121.223 0.027 0.000 2.156 27 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 27 L C 1.149 178.034 176.870 0.026 0.000 1.095 27 L CA 1.237 56.092 54.840 0.026 0.000 0.770 27 L CB 0.026 42.102 42.059 0.028 0.000 0.914 27 L HN 0.487 nan 8.230 nan 0.000 0.439 28 K N 0.103 120.521 120.400 0.031 0.000 2.525 28 K HA 0.116 4.436 4.320 -0.000 0.000 0.254 28 K C -1.167 175.451 176.600 0.031 0.000 0.934 28 K CA -0.447 55.858 56.287 0.030 0.000 0.802 28 K CB 1.657 34.177 32.500 0.034 0.000 1.295 28 K HN -0.109 nan 8.250 nan 0.000 0.433 29 D N 1.247 121.662 120.400 0.024 0.000 2.525 29 D HA 0.030 4.670 4.640 -0.000 0.000 0.229 29 D C -0.273 176.042 176.300 0.024 0.000 1.202 29 D CA -0.228 53.785 54.000 0.021 0.000 0.828 29 D CB 0.265 41.071 40.800 0.009 0.000 1.008 29 D HN 0.312 nan 8.370 nan 0.000 0.493 30 S N -1.346 114.371 115.700 0.028 0.000 2.801 30 S HA 0.168 4.638 4.470 -0.000 0.000 0.236 30 S C -0.716 173.901 174.600 0.029 0.000 0.852 30 S CA -0.901 57.315 58.200 0.027 0.000 1.089 30 S CB -0.111 63.103 63.200 0.023 0.000 1.376 30 S HN -0.052 nan 8.310 nan 0.000 0.470 31 D N 2.136 122.556 120.400 0.033 0.000 2.302 31 D HA 0.385 5.025 4.640 -0.000 0.000 0.248 31 D C -0.887 175.422 176.300 0.014 0.000 1.094 31 D CA 0.470 54.491 54.000 0.035 0.000 0.897 31 D CB 1.058 41.887 40.800 0.048 0.000 1.200 31 D HN 0.239 nan 8.370 nan 0.000 0.429 32 D N 2.587 122.996 120.400 0.014 0.000 2.472 32 D HA 0.111 4.751 4.640 -0.000 0.000 0.234 32 D C -0.521 175.743 176.300 -0.059 0.000 1.088 32 D CA -0.441 53.548 54.000 -0.020 0.000 0.882 32 D CB 0.422 41.224 40.800 0.004 0.000 1.037 32 D HN 0.241 nan 8.370 nan 0.000 0.520 33 K N 1.950 122.239 120.400 -0.185 0.000 3.322 33 K HA 0.137 4.457 4.320 -0.000 0.000 0.291 33 K C 0.058 176.041 176.600 -1.029 0.000 1.131 33 K CA 0.096 56.060 56.287 -0.537 0.000 1.185 33 K CB 0.384 32.604 32.500 -0.468 0.000 1.338 33 K HN 0.155 nan 8.250 nan 0.000 0.380 34 T N -0.196 114.098 114.554 -0.435 0.000 2.885 34 T HA 0.386 4.736 4.350 -0.000 0.000 0.322 34 T C -1.719 173.043 174.700 0.104 0.000 1.387 34 T CA -0.940 61.029 62.100 -0.217 0.000 1.041 34 T CB 1.079 69.843 68.868 -0.174 0.000 1.287 34 T HN 0.079 nan 8.240 nan 0.000 0.491 35 R N 2.205 122.815 120.500 0.183 0.000 2.686 35 R HA 0.359 4.699 4.340 -0.000 0.000 0.283 35 R C -0.857 175.490 176.300 0.077 0.000 0.978 35 R CA -0.818 55.366 56.100 0.141 0.000 0.897 35 R CB 1.872 32.272 30.300 0.166 0.000 1.192 35 R HN 0.719 nan 8.270 nan 0.000 0.457 36 Q N 3.408 123.232 119.800 0.040 0.000 2.337 36 Q HA 0.183 4.523 4.340 -0.000 0.000 0.255 36 Q C 0.461 176.463 176.000 0.003 0.000 0.997 36 Q CA -0.104 55.708 55.803 0.015 0.000 0.925 36 Q CB 0.719 29.455 28.738 -0.003 0.000 1.212 36 Q HN 0.617 nan 8.270 nan 0.000 0.436 37 L N 2.204 123.428 121.223 0.001 0.000 2.023 37 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 37 L C 0.940 177.788 176.870 -0.038 0.000 1.073 37 L CA 0.790 55.616 54.840 -0.025 0.000 0.745 37 L CB -0.323 41.719 42.059 -0.028 0.000 0.900 37 L HN 0.625 nan 8.230 nan 0.000 0.435 38 S N -2.764 112.917 115.700 -0.032 0.000 2.595 38 S HA 0.393 4.863 4.470 -0.000 0.000 0.281 38 S C -2.251 172.318 174.600 -0.052 0.000 1.117 38 S CA -1.336 56.841 58.200 -0.039 0.000 0.873 38 S CB 1.591 64.766 63.200 -0.041 0.000 1.108 38 S HN -0.155 nan 8.310 nan 0.000 0.477 39 P HA -0.147 nan 4.420 nan 0.000 0.225 39 P C 0.017 177.089 177.300 -0.380 0.000 1.141 39 P CA 1.573 64.537 63.100 -0.228 0.000 0.774 39 P CB -0.391 31.147 31.700 -0.270 0.000 0.760 40 H N -2.769 116.286 119.070 -0.025 0.000 2.777 40 H HA 0.315 4.871 4.556 -0.000 0.000 0.244 40 H C -0.448 174.896 175.328 0.026 0.000 1.185 40 H CA -0.094 55.951 56.048 -0.004 0.000 0.945 40 H CB 0.809 30.558 29.762 -0.021 0.000 1.994 40 H HN -0.127 nan 8.280 nan 0.000 0.638 41 T N 1.302 115.909 114.554 0.088 0.000 3.172 41 T HA 0.354 4.704 4.350 -0.000 0.000 0.320 41 T C -1.631 173.097 174.700 0.047 0.000 1.085 41 T CA -0.530 61.613 62.100 0.073 0.000 1.052 41 T CB 1.950 70.846 68.868 0.046 0.000 1.107 41 T HN -0.010 nan 8.240 nan 0.000 0.458 42 L N 3.402 124.661 121.223 0.061 0.000 2.370 42 L HA 0.860 5.200 4.340 -0.000 0.000 0.266 42 L C -1.079 175.834 176.870 0.072 0.000 1.002 42 L CA -0.790 54.082 54.840 0.054 0.000 0.818 42 L CB 1.952 44.037 42.059 0.042 0.000 1.325 42 L HN 0.790 nan 8.230 nan 0.000 0.418 43 M N 3.120 122.772 119.600 0.085 0.000 2.326 43 M HA 0.615 5.095 4.480 -0.000 0.000 0.292 43 M C -1.203 175.172 176.300 0.125 0.000 1.081 43 M CA -0.274 55.102 55.300 0.127 0.000 0.919 43 M CB 1.924 34.620 32.600 0.160 0.000 1.634 43 M HN 0.754 nan 8.290 nan 0.000 0.451 44 S N 3.546 119.288 115.700 0.071 0.000 2.621 44 S HA 0.929 5.399 4.470 -0.000 0.000 0.302 44 S C -0.886 173.727 174.600 0.021 0.000 1.093 44 S CA -0.634 57.486 58.200 -0.132 0.000 1.017 44 S CB 1.423 64.552 63.200 -0.118 0.000 1.077 44 S HN 0.634 nan 8.310 nan 0.000 0.517 45 F N -1.828 118.168 119.950 0.076 0.000 2.631 45 F HA 0.953 5.480 4.527 -0.000 0.000 0.308 45 F C -0.667 175.158 175.800 0.042 0.000 1.097 45 F CA -1.350 56.694 58.000 0.073 0.000 0.952 45 F CB 1.253 40.310 39.000 0.094 0.000 1.307 45 F HN 0.921 nan 8.300 nan 0.000 0.450 46 A N 0.974 123.934 122.820 0.234 0.000 2.520 46 A HA 0.989 5.309 4.320 -0.000 0.000 0.298 46 A C -0.377 177.238 177.584 0.052 0.000 1.051 46 A CA -0.116 51.999 52.037 0.129 0.000 0.690 46 A CB 1.323 20.354 19.000 0.053 0.000 1.281 46 A HN 2.258 nan 8.150 nan 0.000 0.402 47 G N 0.215 109.038 108.800 0.039 0.000 2.404 47 G HA2 0.459 4.419 3.960 -0.000 0.000 0.253 47 G HA3 0.459 4.419 3.960 -0.000 0.000 0.253 47 G C -0.898 173.992 174.900 -0.017 0.000 1.253 47 G CA -0.044 45.036 45.100 -0.033 0.000 0.917 47 G HN 1.064 nan 8.290 nan 0.000 0.480 48 E N 0.793 120.967 120.200 -0.043 0.000 2.415 48 E HA 0.533 4.883 4.350 -0.000 0.000 0.262 48 E C 1.580 178.184 176.600 0.007 0.000 1.038 48 E CA 1.110 57.494 56.400 -0.027 0.000 0.921 48 E CB 1.068 30.740 29.700 -0.046 0.000 0.950 48 E HN 1.343 nan 8.360 nan 0.000 0.438 49 A N 3.956 126.784 122.820 0.012 0.000 1.879 49 A HA -0.331 3.989 4.320 -0.000 0.000 0.234 49 A C 1.911 179.513 177.584 0.030 0.000 1.742 49 A CA 2.932 54.984 52.037 0.025 0.000 0.775 49 A CB -1.741 17.270 19.000 0.018 0.000 0.849 49 A HN 0.798 nan 8.150 nan 0.000 0.487 50 G N -2.134 106.680 108.800 0.024 0.000 2.490 50 G HA2 0.060 4.020 3.960 -0.000 0.000 0.211 50 G HA3 0.060 4.020 3.960 -0.000 0.000 0.211 50 G C 0.998 175.919 174.900 0.035 0.000 1.159 50 G CA 1.121 46.238 45.100 0.029 0.000 0.819 50 G HN 0.461 nan 8.290 nan 0.000 0.539 51 D N 0.492 120.926 120.400 0.056 0.000 2.203 51 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 51 D C 2.442 178.754 176.300 0.021 0.000 0.997 51 D CA 1.369 55.436 54.000 0.112 0.000 0.863 51 D CB -0.418 40.459 40.800 0.128 0.000 0.928 51 D HN 0.207 nan 8.370 nan 0.000 0.458 52 T N -0.319 114.224 114.554 -0.018 0.000 2.595 52 T HA -0.147 4.203 4.350 -0.000 0.000 0.264 52 T C 2.066 176.564 174.700 -0.336 0.000 1.058 52 T CA 1.476 63.519 62.100 -0.095 0.000 1.166 52 T CB -0.388 68.506 68.868 0.043 0.000 0.863 52 T HN -0.059 nan 8.240 nan 0.000 0.415 53 V N 1.680 121.454 119.914 -0.234 0.000 2.307 53 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 53 V C 2.831 178.800 176.094 -0.209 0.000 1.045 53 V CA 1.543 63.669 62.300 -0.290 0.000 1.024 53 V CB -0.673 31.101 31.823 -0.081 0.000 0.651 53 V HN 0.427 nan 8.190 nan 0.000 0.449 54 Q N -0.650 119.099 119.800 -0.084 0.000 2.062 54 Q HA -0.286 4.054 4.340 -0.000 0.000 0.209 54 Q C 2.138 178.091 176.000 -0.078 0.000 0.996 54 Q CA 2.509 58.295 55.803 -0.029 0.000 0.859 54 Q CB -0.728 28.049 28.738 0.065 0.000 0.920 54 Q HN 0.699 nan 8.270 nan 0.000 0.415 55 F N 0.600 120.332 119.950 -0.364 0.000 2.134 55 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 55 F C 2.150 177.784 175.800 -0.277 0.000 1.097 55 F CA 1.330 59.028 58.000 -0.503 0.000 1.264 55 F CB -0.090 38.524 39.000 -0.644 0.000 1.001 55 F HN 0.094 nan 8.300 nan 0.000 0.479 56 A N 0.354 122.958 122.820 -0.359 0.000 1.858 56 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 56 A C 2.080 179.515 177.584 -0.249 0.000 1.190 56 A CA 1.865 53.664 52.037 -0.396 0.000 0.617 56 A CB -0.961 17.671 19.000 -0.614 0.000 0.827 56 A HN 0.532 nan 8.150 nan 0.000 0.443 57 E N -1.584 118.514 120.200 -0.170 0.000 2.118 57 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 57 E C 1.869 178.445 176.600 -0.040 0.000 0.992 57 E CA 1.540 57.896 56.400 -0.073 0.000 0.804 57 E CB -0.353 29.328 29.700 -0.032 0.000 0.741 57 E HN 0.794 nan 8.360 nan 0.000 0.458 58 Y N 1.661 121.842 120.300 -0.199 0.000 2.145 58 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 58 Y C 2.051 177.850 175.900 -0.167 0.000 1.145 58 Y CA 1.288 59.292 58.100 -0.160 0.000 1.148 58 Y CB -0.136 38.216 38.460 -0.181 0.000 0.981 58 Y HN -0.055 nan 8.280 nan 0.000 0.507 59 I N 0.815 121.190 120.570 -0.325 0.000 2.286 59 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 59 I C 2.452 178.448 176.117 -0.202 0.000 1.115 59 I CA 1.683 62.791 61.300 -0.321 0.000 1.392 59 I CB -1.481 36.288 38.000 -0.386 0.000 1.065 59 I HN 0.440 nan 8.210 nan 0.000 0.418 60 Q N 0.989 120.694 119.800 -0.158 0.000 1.975 60 Q HA -0.232 4.108 4.340 -0.000 0.000 0.205 60 Q C 2.375 178.308 176.000 -0.112 0.000 0.990 60 Q CA 2.620 58.362 55.803 -0.100 0.000 0.845 60 Q CB -0.076 28.628 28.738 -0.058 0.000 0.913 60 Q HN 0.457 nan 8.270 nan 0.000 0.420 61 A N 1.046 123.800 122.820 -0.110 0.000 1.859 61 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 61 A C 1.797 179.296 177.584 -0.143 0.000 1.209 61 A CA 2.227 54.205 52.037 -0.098 0.000 0.639 61 A CB -1.287 17.674 19.000 -0.064 0.000 0.835 61 A HN 0.609 nan 8.150 nan 0.000 0.450 62 N N -0.464 118.089 118.700 -0.245 0.000 2.348 62 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 62 N C 1.324 176.676 175.510 -0.264 0.000 1.019 62 N CA 1.321 54.220 53.050 -0.252 0.000 0.880 62 N CB -0.114 38.190 38.487 -0.306 0.000 0.965 62 N HN 0.479 nan 8.380 nan 0.000 0.437 63 I N 0.307 120.735 120.570 -0.238 0.000 2.494 63 I HA -0.067 4.103 4.170 -0.000 0.000 0.250 63 I C 1.900 177.957 176.117 -0.100 0.000 1.112 63 I CA 0.829 61.993 61.300 -0.227 0.000 1.438 63 I CB -0.944 36.931 38.000 -0.209 0.000 1.111 63 I HN 0.219 nan 8.210 nan 0.000 0.431 64 Q N 0.449 120.203 119.800 -0.077 0.000 2.096 64 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 64 Q C 2.252 178.244 176.000 -0.013 0.000 0.982 64 Q CA 1.526 57.307 55.803 -0.036 0.000 0.850 64 Q CB -0.325 28.391 28.738 -0.036 0.000 0.901 64 Q HN 0.304 nan 8.270 nan 0.000 0.422 65 L N -0.076 121.130 121.223 -0.028 0.000 2.013 65 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 65 L C 2.148 179.024 176.870 0.009 0.000 1.073 65 L CA 1.918 56.746 54.840 -0.020 0.000 0.753 65 L CB -0.843 41.194 42.059 -0.036 0.000 0.890 65 L HN 0.232 nan 8.230 nan 0.000 0.432 66 Y N -0.330 119.895 120.300 -0.126 0.000 2.145 66 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 66 Y C 2.672 178.534 175.900 -0.064 0.000 1.145 66 Y CA 1.962 59.995 58.100 -0.111 0.000 1.148 66 Y CB -0.264 38.092 38.460 -0.174 0.000 0.981 66 Y HN 0.275 nan 8.280 nan 0.000 0.507 67 S N 0.637 116.480 115.700 0.237 0.000 2.392 67 S HA -0.267 4.203 4.470 -0.000 0.000 0.232 67 S C 1.922 176.569 174.600 0.078 0.000 1.041 67 S CA 1.844 60.139 58.200 0.159 0.000 1.026 67 S CB -0.480 62.759 63.200 0.065 0.000 0.845 67 S HN 0.487 nan 8.310 nan 0.000 0.465 68 I N 0.519 121.104 120.570 0.025 0.000 2.277 68 I HA -0.084 4.086 4.170 -0.000 0.000 0.243 68 I C 2.681 178.773 176.117 -0.042 0.000 1.094 68 I CA 0.788 62.084 61.300 -0.006 0.000 1.393 68 I CB -0.320 37.672 38.000 -0.013 0.000 1.078 68 I HN 0.221 nan 8.210 nan 0.000 0.417 69 R N 0.963 121.409 120.500 -0.089 0.000 2.170 69 R HA -0.227 4.113 4.340 -0.000 0.000 0.242 69 R C 1.130 177.333 176.300 -0.160 0.000 1.145 69 R CA 1.682 57.699 56.100 -0.139 0.000 0.984 69 R CB 0.112 30.289 30.300 -0.204 0.000 0.869 69 R HN 0.260 nan 8.270 nan 0.000 0.455 70 E N -0.488 119.618 120.200 -0.157 0.000 2.601 70 E HA 0.028 4.378 4.350 -0.000 0.000 0.219 70 E C -0.923 175.682 176.600 0.008 0.000 0.964 70 E CA 0.183 56.518 56.400 -0.108 0.000 1.050 70 E CB 0.666 30.261 29.700 -0.176 0.000 1.068 70 E HN 0.272 nan 8.360 nan 0.000 0.496 71 D N 0.256 120.680 120.400 0.040 0.000 2.735 71 D HA -0.278 4.362 4.640 -0.000 0.000 0.235 71 D C -1.289 175.133 176.300 0.203 0.000 1.175 71 D CA 0.765 54.813 54.000 0.081 0.000 0.683 71 D CB -0.668 40.153 40.800 0.034 0.000 1.008 71 D HN 0.185 nan 8.370 nan 0.000 0.416 72 Y N -0.343 119.987 120.300 0.050 0.000 2.702 72 Y HA 0.395 4.945 4.550 -0.000 0.000 0.336 72 Y C -1.520 174.445 175.900 0.108 0.000 1.203 72 Y CA -1.208 56.938 58.100 0.077 0.000 1.072 72 Y CB 1.212 39.728 38.460 0.094 0.000 1.327 72 Y HN 0.073 nan 8.280 nan 0.000 0.456 73 E N 3.935 123.976 120.200 -0.265 0.000 2.176 73 E HA 0.479 4.829 4.350 -0.000 0.000 0.267 73 E C -1.404 174.964 176.600 -0.387 0.000 0.893 73 E CA -0.631 55.635 56.400 -0.224 0.000 0.761 73 E CB 1.163 30.780 29.700 -0.138 0.000 1.133 73 E HN 0.726 nan 8.360 nan 0.000 0.409 74 L N 3.292 124.348 121.223 -0.278 0.000 2.461 74 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 74 L C 0.583 177.319 176.870 -0.223 0.000 1.197 74 L CA 0.033 54.689 54.840 -0.307 0.000 0.836 74 L CB 0.834 42.611 42.059 -0.471 0.000 1.105 74 L HN 0.670 nan 8.230 nan 0.000 0.477 75 S N 2.475 118.073 115.700 -0.170 0.000 2.593 75 S HA 0.209 4.679 4.470 -0.000 0.000 0.269 75 S C -1.925 172.621 174.600 -0.089 0.000 1.334 75 S CA -1.136 57.002 58.200 -0.103 0.000 1.015 75 S CB 1.076 64.240 63.200 -0.059 0.000 0.912 75 S HN 0.414 nan 8.310 nan 0.000 0.541 76 P HA -0.151 nan 4.420 nan 0.000 0.214 76 P C 1.845 179.043 177.300 -0.170 0.000 1.163 76 P CA 0.965 64.050 63.100 -0.025 0.000 0.883 76 P CB -0.040 31.737 31.700 0.129 0.000 0.788 77 Q N -0.568 119.163 119.800 -0.115 0.000 2.268 77 Q HA -0.238 4.102 4.340 -0.000 0.000 0.210 77 Q C 1.761 177.617 176.000 -0.239 0.000 0.988 77 Q CA 2.162 57.824 55.803 -0.234 0.000 0.883 77 Q CB -0.548 28.186 28.738 -0.005 0.000 0.911 77 Q HN 0.156 nan 8.270 nan 0.000 0.430 78 A N -0.873 121.849 122.820 -0.163 0.000 1.862 78 A HA -0.023 4.297 4.320 -0.000 0.000 0.211 78 A C 2.271 179.777 177.584 -0.130 0.000 1.220 78 A CA 0.909 52.867 52.037 -0.132 0.000 0.616 78 A CB -0.673 18.244 19.000 -0.137 0.000 0.878 78 A HN 0.188 nan 8.150 nan 0.000 0.453 79 V N 1.524 121.342 119.914 -0.159 0.000 2.278 79 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 79 V C 3.076 179.148 176.094 -0.037 0.000 1.062 79 V CA 2.711 64.947 62.300 -0.106 0.000 1.038 79 V CB -1.181 30.576 31.823 -0.109 0.000 0.646 79 V HN 0.822 nan 8.190 nan 0.000 0.447 80 S N -0.253 115.338 115.700 -0.182 0.000 2.348 80 S HA -0.233 4.237 4.470 -0.000 0.000 0.221 80 S C 2.073 176.601 174.600 -0.120 0.000 1.033 80 S CA 1.886 59.957 58.200 -0.215 0.000 1.010 80 S CB -0.752 62.063 63.200 -0.641 0.000 0.891 80 S HN 0.501 nan 8.310 nan 0.000 0.442 81 S N 1.110 116.723 115.700 -0.145 0.000 2.402 81 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 81 S C 1.301 175.916 174.600 0.025 0.000 1.030 81 S CA 1.518 59.686 58.200 -0.054 0.000 1.003 81 S CB -0.712 62.461 63.200 -0.044 0.000 0.813 81 S HN 0.632 nan 8.310 nan 0.000 0.477 82 F N 1.906 121.802 119.950 -0.091 0.000 2.084 82 F HA -0.128 4.399 4.527 -0.000 0.000 0.296 82 F C 2.166 177.957 175.800 -0.015 0.000 1.111 82 F CA 1.155 59.119 58.000 -0.061 0.000 1.224 82 F CB -0.380 38.557 39.000 -0.105 0.000 0.991 82 F HN -0.049 nan 8.300 nan 0.000 0.471 83 V N 1.436 121.335 119.914 -0.025 0.000 2.332 83 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 83 V C 2.564 178.650 176.094 -0.015 0.000 1.055 83 V CA 2.310 64.579 62.300 -0.052 0.000 1.038 83 V CB -0.863 31.010 31.823 0.084 0.000 0.651 83 V HN 0.365 nan 8.190 nan 0.000 0.450 84 R N -0.242 120.250 120.500 -0.012 0.000 2.080 84 R HA -0.258 4.082 4.340 -0.000 0.000 0.236 84 R C 2.461 178.744 176.300 -0.030 0.000 1.137 84 R CA 2.319 58.419 56.100 -0.001 0.000 0.943 84 R CB -0.368 29.930 30.300 -0.003 0.000 0.846 84 R HN 0.613 nan 8.270 nan 0.000 0.431 85 Q N -0.036 119.722 119.800 -0.071 0.000 2.061 85 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 85 Q C 1.847 177.800 176.000 -0.079 0.000 0.984 85 Q CA 1.764 57.523 55.803 -0.074 0.000 0.846 85 Q CB 0.042 28.733 28.738 -0.079 0.000 0.902 85 Q HN 0.337 nan 8.270 nan 0.000 0.421 86 E N 0.408 120.510 120.200 -0.162 0.000 2.097 86 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 86 E C 2.105 178.769 176.600 0.106 0.000 1.000 86 E CA 1.033 57.419 56.400 -0.024 0.000 0.804 86 E CB -0.279 29.408 29.700 -0.020 0.000 0.740 86 E HN 0.438 nan 8.360 nan 0.000 0.454 87 L N 0.180 121.454 121.223 0.085 0.000 1.988 87 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 87 L C 2.548 179.418 176.870 -0.000 0.000 1.071 87 L CA 1.163 56.018 54.840 0.025 0.000 0.744 87 L CB -0.607 41.444 42.059 -0.014 0.000 0.893 87 L HN 0.058 nan 8.230 nan 0.000 0.433 88 A N -0.427 122.385 122.820 -0.014 0.000 2.084 88 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 88 A C 1.572 179.145 177.584 -0.018 0.000 1.161 88 A CA 1.155 53.175 52.037 -0.028 0.000 0.653 88 A CB -0.524 18.460 19.000 -0.027 0.000 0.802 88 A HN 0.256 nan 8.150 nan 0.000 0.457 89 K N 0.050 120.450 120.400 0.000 0.000 2.360 89 K HA 0.157 4.477 4.320 -0.000 0.000 0.225 89 K C 0.107 176.706 176.600 -0.001 0.000 1.246 89 K CA -0.080 56.211 56.287 0.007 0.000 1.198 89 K CB -0.420 32.097 32.500 0.029 0.000 1.348 89 K HN 0.415 nan 8.250 nan 0.000 0.232 90 R N -0.240 120.236 120.500 -0.040 0.000 3.847 90 R HA -0.207 4.133 4.340 -0.000 0.000 0.304 90 R C 0.366 176.642 176.300 -0.040 0.000 1.203 90 R CA 0.940 57.018 56.100 -0.036 0.000 0.835 90 R CB -1.709 28.573 30.300 -0.030 0.000 1.253 90 R HN 0.563 nan 8.270 nan 0.000 0.516 91 S N -0.894 114.773 115.700 -0.055 0.000 2.686 91 S HA 0.263 4.733 4.470 -0.000 0.000 0.270 91 S C 1.218 175.774 174.600 -0.074 0.000 1.194 91 S CA -0.252 57.907 58.200 -0.069 0.000 0.990 91 S CB 1.791 64.930 63.200 -0.102 0.000 1.029 91 S HN 0.400 nan 8.310 nan 0.000 0.560 92 R N 0.207 120.658 120.500 -0.081 0.000 2.096 92 R HA 0.076 4.416 4.340 -0.000 0.000 0.235 92 R C 0.763 177.009 176.300 -0.090 0.000 1.127 92 R CA 1.119 57.174 56.100 -0.075 0.000 0.968 92 R CB -0.014 30.243 30.300 -0.072 0.000 0.861 92 R HN 0.679 nan 8.270 nan 0.000 0.440 93 R N 0.587 121.007 120.500 -0.134 0.000 2.850 93 R HA 0.282 4.622 4.340 -0.000 0.000 0.266 93 R C -2.664 173.500 176.300 -0.227 0.000 1.782 93 R CA -1.728 54.281 56.100 -0.152 0.000 1.310 93 R CB 1.501 31.709 30.300 -0.152 0.000 1.337 93 R HN 0.050 nan 8.270 nan 0.000 0.546 94 P HA -0.100 nan 4.420 nan 0.000 0.264 94 P C -0.968 176.245 177.300 -0.145 0.000 1.183 94 P CA 0.251 63.270 63.100 -0.134 0.000 0.763 94 P CB 0.315 32.003 31.700 -0.020 0.000 0.807 95 Y N 1.646 121.872 120.300 -0.122 0.000 2.465 95 Y HA 0.046 4.596 4.550 -0.000 0.000 0.331 95 Y C 1.383 177.182 175.900 -0.169 0.000 1.102 95 Y CA 0.617 58.597 58.100 -0.199 0.000 1.358 95 Y CB 0.240 38.460 38.460 -0.399 0.000 1.213 95 Y HN 0.300 nan 8.280 nan 0.000 0.525 96 Q N 3.751 123.551 119.800 0.000 0.000 2.901 96 Q HA 0.393 4.733 4.340 -0.000 0.000 0.265 96 Q C -1.166 174.758 176.000 -0.128 0.000 1.263 96 Q CA -0.275 55.467 55.803 -0.101 0.000 1.088 96 Q CB 0.624 29.262 28.738 -0.165 0.000 1.339 96 Q HN 0.359 nan 8.270 nan 0.000 0.546 97 V N 1.307 121.145 119.914 -0.126 0.000 2.841 97 V HA 0.416 4.536 4.120 -0.000 0.000 0.310 97 V C -0.485 175.540 176.094 -0.116 0.000 1.090 97 V CA -1.013 61.208 62.300 -0.132 0.000 0.930 97 V CB 2.467 34.172 31.823 -0.196 0.000 1.014 97 V HN 0.539 nan 8.190 nan 0.000 0.425 98 N N 2.007 120.629 118.700 -0.130 0.000 2.321 98 N HA 0.754 5.494 4.740 -0.000 0.000 0.299 98 N C -0.953 174.498 175.510 -0.098 0.000 1.048 98 N CA -0.303 52.568 53.050 -0.300 0.000 0.836 98 N CB 2.834 40.855 38.487 -0.777 0.000 1.269 98 N HN 0.609 nan 8.380 nan 0.000 0.486 99 V N -0.817 119.134 119.914 0.061 0.000 3.040 99 V HA 0.665 4.785 4.120 -0.000 0.000 0.312 99 V C -0.628 175.671 176.094 0.341 0.000 1.115 99 V CA -0.924 61.528 62.300 0.253 0.000 0.998 99 V CB 2.373 34.377 31.823 0.301 0.000 1.042 99 V HN 0.440 nan 8.190 nan 0.000 0.433 100 L N 3.123 124.508 121.223 0.270 0.000 2.362 100 L HA 0.656 4.996 4.340 -0.000 0.000 0.275 100 L C -1.045 175.926 176.870 0.168 0.000 0.998 100 L CA -0.502 54.460 54.840 0.203 0.000 0.820 100 L CB 1.999 44.140 42.059 0.137 0.000 1.270 100 L HN 0.622 nan 8.230 nan 0.000 0.415 101 I N 2.309 122.983 120.570 0.174 0.000 2.447 101 I HA 0.524 4.694 4.170 -0.000 0.000 0.287 101 I C -0.014 176.206 176.117 0.171 0.000 1.023 101 I CA -0.389 61.011 61.300 0.168 0.000 1.083 101 I CB 2.180 40.285 38.000 0.175 0.000 1.245 101 I HN 0.618 nan 8.210 nan 0.000 0.434 102 G N 3.684 112.559 108.800 0.124 0.000 2.643 102 G HA2 0.760 4.720 3.960 -0.000 0.000 0.305 102 G HA3 0.760 4.720 3.960 -0.000 0.000 0.305 102 G C -0.897 174.069 174.900 0.111 0.000 1.387 102 G CA -0.647 44.515 45.100 0.104 0.000 0.982 102 G HN 0.810 nan 8.290 nan 0.000 0.501 103 G N -0.379 108.494 108.800 0.123 0.000 2.684 103 G HA2 0.548 4.508 3.960 -0.000 0.000 0.290 103 G HA3 0.548 4.508 3.960 -0.000 0.000 0.290 103 G C -2.144 172.849 174.900 0.155 0.000 1.425 103 G CA -0.717 44.470 45.100 0.145 0.000 0.822 103 G HN 0.618 nan 8.290 nan 0.000 0.482 104 Y N 0.224 120.554 120.300 0.050 0.000 2.487 104 Y HA 0.501 5.051 4.550 -0.000 0.000 0.337 104 Y C 1.448 177.314 175.900 -0.057 0.000 1.076 104 Y CA -0.722 57.380 58.100 0.004 0.000 1.115 104 Y CB 1.766 40.234 38.460 0.012 0.000 1.235 104 Y HN 0.824 nan 8.280 nan 0.000 0.468 105 K N 1.474 121.897 120.400 0.037 0.000 3.548 105 K HA -0.412 3.908 4.320 -0.000 0.000 0.303 105 K C -0.227 176.391 176.600 0.029 0.000 1.234 105 K CA 1.353 57.654 56.287 0.023 0.000 1.024 105 K CB -0.786 31.716 32.500 0.004 0.000 1.306 105 K HN 0.914 nan 8.250 nan 0.000 0.423 106 N N 0.948 119.701 118.700 0.088 0.000 2.667 106 N HA -0.172 4.568 4.740 -0.000 0.000 0.263 106 N C -1.162 174.324 175.510 -0.041 0.000 1.038 106 N CA 1.664 54.812 53.050 0.163 0.000 0.749 106 N CB -0.390 38.177 38.487 0.133 0.000 0.892 106 N HN 0.395 nan 8.380 nan 0.000 0.546 107 K N -0.258 119.989 120.400 -0.255 0.000 2.562 107 K HA 0.399 4.719 4.320 -0.000 0.000 0.267 107 K C -2.750 173.526 176.600 -0.541 0.000 0.938 107 K CA -1.121 54.955 56.287 -0.351 0.000 0.840 107 K CB 3.305 35.707 32.500 -0.163 0.000 1.390 107 K HN -0.080 nan 8.250 nan 0.000 0.428 108 P HA 0.349 nan 4.420 nan 0.000 0.285 108 P C -1.354 175.835 177.300 -0.186 0.000 1.269 108 P CA -0.454 62.426 63.100 -0.366 0.000 0.844 108 P CB 1.499 33.024 31.700 -0.292 0.000 1.094 109 E N 0.389 120.523 120.200 -0.111 0.000 2.366 109 E HA 0.563 4.913 4.350 -0.000 0.000 0.278 109 E C -1.456 175.076 176.600 -0.113 0.000 0.923 109 E CA -0.855 55.467 56.400 -0.130 0.000 0.761 109 E CB 2.174 31.841 29.700 -0.055 0.000 1.231 109 E HN 0.220 nan 8.360 nan 0.000 0.443 110 L N 2.436 123.492 121.223 -0.279 0.000 2.409 110 L HA 0.487 4.827 4.340 -0.000 0.000 0.272 110 L C -2.007 174.628 176.870 -0.391 0.000 0.980 110 L CA -0.398 54.323 54.840 -0.199 0.000 0.826 110 L CB 1.001 42.967 42.059 -0.156 0.000 1.268 110 L HN 0.485 nan 8.230 nan 0.000 0.407 111 Y N 3.014 123.305 120.300 -0.016 0.000 2.393 111 Y HA 0.590 5.140 4.550 -0.000 0.000 0.341 111 Y C -0.237 175.674 175.900 0.018 0.000 0.988 111 Y CA -0.383 57.714 58.100 -0.005 0.000 1.078 111 Y CB 2.004 40.474 38.460 0.017 0.000 1.203 111 Y HN 0.522 nan 8.280 nan 0.000 0.453 112 Q N 3.811 123.690 119.800 0.133 0.000 2.333 112 Q HA 0.745 5.085 4.340 -0.000 0.000 0.267 112 Q C -1.764 174.349 176.000 0.188 0.000 1.012 112 Q CA -0.634 55.235 55.803 0.110 0.000 0.824 112 Q CB 1.279 29.983 28.738 -0.057 0.000 1.290 112 Q HN 0.747 nan 8.270 nan 0.000 0.449 113 I N 3.336 124.083 120.570 0.294 0.000 2.534 113 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 113 I C -0.837 175.428 176.117 0.247 0.000 1.077 113 I CA -0.959 60.477 61.300 0.226 0.000 1.051 113 I CB 1.879 39.981 38.000 0.170 0.000 1.234 113 I HN 0.644 nan 8.210 nan 0.000 0.425 114 D N 4.248 124.754 120.400 0.178 0.000 2.387 114 D HA 0.098 4.738 4.640 -0.000 0.000 0.255 114 D C 0.974 177.298 176.300 0.039 0.000 1.081 114 D CA -0.621 53.441 54.000 0.103 0.000 0.994 114 D CB 0.484 41.378 40.800 0.156 0.000 1.127 114 D HN 0.672 nan 8.370 nan 0.000 0.513 115 Y N -1.095 119.138 120.300 -0.112 0.000 2.516 115 Y HA -0.090 4.460 4.550 -0.000 0.000 0.284 115 Y C 1.032 176.885 175.900 -0.079 0.000 1.166 115 Y CA 0.937 58.966 58.100 -0.119 0.000 1.350 115 Y CB -0.527 37.859 38.460 -0.122 0.000 0.967 115 Y HN 0.224 nan 8.280 nan 0.000 0.568 116 L N 0.855 121.820 121.223 -0.430 0.000 2.607 116 L HA 0.414 4.754 4.340 -0.000 0.000 0.228 116 L C 1.321 178.089 176.870 -0.169 0.000 1.123 116 L CA 0.279 54.893 54.840 -0.377 0.000 0.890 116 L CB -0.084 41.701 42.059 -0.457 0.000 1.103 116 L HN 0.460 nan 8.230 nan 0.000 0.468 117 G N 1.075 109.816 108.800 -0.098 0.000 2.291 117 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.271 117 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.271 117 G C -0.011 174.874 174.900 -0.025 0.000 1.099 117 G CA 0.043 45.120 45.100 -0.038 0.000 0.919 117 G HN 0.215 nan 8.290 nan 0.000 0.496 118 T N 0.768 115.315 114.554 -0.011 0.000 2.770 118 T HA 0.539 4.889 4.350 -0.000 0.000 0.297 118 T C 0.199 174.929 174.700 0.051 0.000 0.997 118 T CA -0.274 61.830 62.100 0.007 0.000 0.949 118 T CB 1.821 70.691 68.868 0.003 0.000 0.941 118 T HN 0.460 nan 8.240 nan 0.000 0.457 119 K N 2.442 122.874 120.400 0.053 0.000 2.203 119 K HA 0.815 5.135 4.320 -0.000 0.000 0.251 119 K C -1.502 175.149 176.600 0.085 0.000 0.944 119 K CA -0.821 55.521 56.287 0.092 0.000 0.829 119 K CB 1.903 34.461 32.500 0.097 0.000 1.125 119 K HN 0.391 nan 8.250 nan 0.000 0.430 120 V N 2.164 122.141 119.914 0.104 0.000 3.023 120 V HA 0.177 4.297 4.120 -0.000 0.000 0.294 120 V C -1.634 174.454 176.094 -0.011 0.000 1.324 120 V CA -0.752 61.574 62.300 0.043 0.000 0.979 120 V CB 2.078 33.897 31.823 -0.007 0.000 1.093 120 V HN 0.945 nan 8.190 nan 0.000 0.434 121 E N 5.067 125.206 120.200 -0.102 0.000 2.227 121 E HA 0.694 5.044 4.350 -0.000 0.000 0.282 121 E C -1.610 174.810 176.600 -0.300 0.000 1.015 121 E CA -0.384 55.818 56.400 -0.330 0.000 0.823 121 E CB 1.209 30.701 29.700 -0.347 0.000 1.081 121 E HN 0.609 nan 8.360 nan 0.000 0.396 122 L N 4.491 125.496 121.223 -0.364 0.000 2.465 122 L HA 0.328 4.667 4.340 -0.000 0.000 0.257 122 L C -2.126 174.460 176.870 -0.473 0.000 0.988 122 L CA -1.971 52.623 54.840 -0.410 0.000 0.827 122 L CB 2.185 44.000 42.059 -0.406 0.000 1.397 122 L HN 0.428 nan 8.230 nan 0.000 0.410 123 P HA -0.062 nan 4.420 nan 0.000 0.216 123 P C -1.247 175.654 177.300 -0.667 0.000 1.153 123 P CA 1.284 63.959 63.100 -0.709 0.000 0.844 123 P CB 0.154 31.171 31.700 -1.137 0.000 0.787 124 Y N -4.370 115.650 120.300 -0.467 0.000 2.552 124 Y HA 0.780 5.330 4.550 -0.000 0.000 0.337 124 Y C -0.247 175.426 175.900 -0.378 0.000 1.094 124 Y CA -1.486 56.392 58.100 -0.371 0.000 1.028 124 Y CB 0.882 39.097 38.460 -0.409 0.000 1.321 124 Y HN -0.109 nan 8.280 nan 0.000 0.456 125 G N 0.134 108.923 108.800 -0.018 0.000 2.682 125 G HA2 0.881 4.841 3.960 -0.000 0.000 0.290 125 G HA3 0.881 4.841 3.960 -0.000 0.000 0.290 125 G C -1.952 173.057 174.900 0.183 0.000 1.425 125 G CA -0.543 44.572 45.100 0.024 0.000 0.807 125 G HN 1.387 nan 8.290 nan 0.000 0.482 126 A N -0.576 122.367 122.820 0.205 0.000 2.564 126 A HA 0.835 5.155 4.320 -0.000 0.000 0.291 126 A C -1.772 175.738 177.584 -0.122 0.000 1.102 126 A CA -0.648 51.438 52.037 0.081 0.000 0.660 126 A CB 1.513 20.615 19.000 0.171 0.000 1.283 126 A HN 0.821 nan 8.150 nan 0.000 0.430 127 H N -0.773 118.313 119.070 0.026 0.000 2.747 127 H HA 0.662 5.218 4.556 -0.000 0.000 0.371 127 H C 0.860 176.157 175.328 -0.052 0.000 1.161 127 H CA 0.571 56.613 56.048 -0.009 0.000 1.167 127 H CB 1.683 31.455 29.762 0.017 0.000 1.732 127 H HN 1.960 nan 8.280 nan 0.000 0.544 128 G N 1.099 109.944 108.800 0.075 0.000 2.527 128 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.268 128 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.268 128 G C 0.271 175.137 174.900 -0.056 0.000 1.175 128 G CA 0.776 45.818 45.100 -0.096 0.000 0.962 128 G HN 0.574 nan 8.290 nan 0.000 0.560 129 Y N 1.622 122.034 120.300 0.186 0.000 2.490 129 Y HA 0.184 4.734 4.550 -0.000 0.000 0.285 129 Y C 3.266 179.355 175.900 0.316 0.000 1.117 129 Y CA 1.392 59.702 58.100 0.349 0.000 1.262 129 Y CB -0.405 38.212 38.460 0.263 0.000 1.043 129 Y HN 0.381 nan 8.280 nan 0.000 0.553 130 S N 0.059 115.970 115.700 0.351 0.000 2.380 130 S HA -0.255 4.215 4.470 -0.000 0.000 0.229 130 S C 2.480 177.184 174.600 0.173 0.000 1.043 130 S CA 1.433 59.806 58.200 0.289 0.000 1.038 130 S CB -1.052 62.194 63.200 0.078 0.000 0.872 130 S HN 0.656 nan 8.310 nan 0.000 0.456 131 G N 0.744 109.447 108.800 -0.162 0.000 2.442 131 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 131 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 131 G C 1.082 175.588 174.900 -0.658 0.000 1.141 131 G CA 0.633 45.269 45.100 -0.774 0.000 0.763 131 G HN 0.466 nan 8.290 nan 0.000 0.554 132 F N 0.200 119.941 119.950 -0.348 0.000 2.154 132 F HA -0.103 4.424 4.527 -0.000 0.000 0.301 132 F C 2.382 178.020 175.800 -0.271 0.000 1.087 132 F CA 1.396 59.183 58.000 -0.355 0.000 1.274 132 F CB -0.407 38.319 39.000 -0.456 0.000 1.009 132 F HN 0.295 nan 8.300 nan 0.000 0.485 133 Y N -1.500 118.861 120.300 0.101 0.000 2.343 133 Y HA -0.044 4.506 4.550 -0.000 0.000 0.294 133 Y C 2.637 178.584 175.900 0.077 0.000 1.122 133 Y CA 0.818 58.967 58.100 0.083 0.000 1.173 133 Y CB -1.257 37.246 38.460 0.072 0.000 1.077 133 Y HN -0.014 nan 8.280 nan 0.000 0.542 134 T N -1.603 113.116 114.554 0.275 0.000 2.812 134 T HA -0.145 4.205 4.350 -0.000 0.000 0.264 134 T C 1.634 176.502 174.700 0.280 0.000 1.042 134 T CA 0.864 63.105 62.100 0.234 0.000 1.140 134 T CB -0.831 68.175 68.868 0.230 0.000 0.870 134 T HN 0.049 nan 8.240 nan 0.000 0.445 135 F N 3.369 123.314 119.950 -0.009 0.000 2.087 135 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 135 F C 3.075 178.836 175.800 -0.066 0.000 1.100 135 F CA 0.884 58.842 58.000 -0.069 0.000 1.226 135 F CB -1.519 37.465 39.000 -0.027 0.000 0.983 135 F HN 0.394 nan 8.300 nan 0.000 0.479 136 S N 0.142 115.962 115.700 0.200 0.000 2.374 136 S HA -0.229 4.241 4.470 -0.000 0.000 0.227 136 S C 2.208 176.856 174.600 0.079 0.000 1.037 136 S CA 1.442 59.708 58.200 0.110 0.000 1.024 136 S CB -1.154 62.100 63.200 0.089 0.000 0.861 136 S HN 0.413 nan 8.310 nan 0.000 0.456 137 L N 0.853 122.137 121.223 0.101 0.000 1.994 137 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 137 L C 2.732 179.651 176.870 0.082 0.000 1.071 137 L CA 1.408 56.330 54.840 0.137 0.000 0.745 137 L CB -0.583 41.579 42.059 0.172 0.000 0.892 137 L HN 0.328 nan 8.230 nan 0.000 0.431 138 L N -0.769 120.397 121.223 -0.095 0.000 1.989 138 L HA -0.273 4.067 4.340 -0.000 0.000 0.211 138 L C 2.264 178.955 176.870 -0.298 0.000 1.071 138 L CA 1.255 55.861 54.840 -0.390 0.000 0.749 138 L CB -0.865 40.516 42.059 -1.130 0.000 0.890 138 L HN 0.276 nan 8.230 nan 0.000 0.431 139 D N -1.019 119.250 120.400 -0.219 0.000 2.172 139 D HA -0.246 4.394 4.640 -0.000 0.000 0.196 139 D C 1.970 178.322 176.300 0.086 0.000 0.999 139 D CA 1.590 55.594 54.000 0.005 0.000 0.856 139 D CB -0.079 40.754 40.800 0.055 0.000 0.934 139 D HN 0.408 nan 8.370 nan 0.000 0.453 140 H N -0.489 118.546 119.070 -0.059 0.000 2.266 140 H HA 0.040 4.596 4.556 -0.000 0.000 0.308 140 H C 1.105 176.368 175.328 -0.109 0.000 1.057 140 H CA 1.685 57.655 56.048 -0.130 0.000 1.330 140 H CB -0.372 29.221 29.762 -0.282 0.000 1.400 140 H HN 0.221 nan 8.280 nan 0.000 0.503 141 H N -1.262 117.776 119.070 -0.053 0.000 2.566 141 H HA 0.071 4.627 4.556 -0.000 0.000 0.280 141 H C -0.677 174.641 175.328 -0.016 0.000 1.042 141 H CA -0.153 55.828 56.048 -0.111 0.000 1.168 141 H CB -0.207 29.548 29.762 -0.011 0.000 1.340 141 H HN 0.276 nan 8.280 nan 0.000 0.597 142 Y N 1.409 121.711 120.300 0.004 0.000 2.334 142 Y HA 0.424 4.974 4.550 -0.000 0.000 0.328 142 Y C -0.552 175.369 175.900 0.035 0.000 1.130 142 Y CA -1.156 56.966 58.100 0.036 0.000 1.163 142 Y CB 0.665 39.180 38.460 0.092 0.000 1.207 142 Y HN -0.031 nan 8.280 nan 0.000 0.471 143 R N 6.060 125.963 120.500 -0.996 0.000 2.522 143 R HA 0.225 4.565 4.340 -0.000 0.000 0.283 143 R C -2.453 173.334 176.300 -0.855 0.000 1.074 143 R CA -1.975 53.689 56.100 -0.727 0.000 0.925 143 R CB 1.570 31.678 30.300 -0.319 0.000 1.205 143 R HN 0.468 nan 8.270 nan 0.000 0.436 144 P HA -0.182 nan 4.420 nan 0.000 0.216 144 P C 0.322 177.521 177.300 -0.169 0.000 1.153 144 P CA 1.390 64.349 63.100 -0.235 0.000 0.858 144 P CB 0.194 31.843 31.700 -0.084 0.000 0.789 145 D N -1.350 118.958 120.400 -0.153 0.000 2.870 145 D HA 0.032 4.672 4.640 -0.000 0.000 0.241 145 D C 0.096 176.337 176.300 -0.099 0.000 1.234 145 D CA 0.033 53.974 54.000 -0.099 0.000 0.844 145 D CB -1.230 39.526 40.800 -0.072 0.000 1.051 145 D HN 0.150 nan 8.370 nan 0.000 0.469 146 M N 0.787 120.315 119.600 -0.120 0.000 2.216 146 M HA 0.168 4.648 4.480 -0.000 0.000 0.356 146 M C 0.951 177.230 176.300 -0.036 0.000 1.205 146 M CA -0.477 54.771 55.300 -0.087 0.000 1.122 146 M CB 1.595 34.131 32.600 -0.107 0.000 1.571 146 M HN 0.132 nan 8.290 nan 0.000 0.464 147 T N -0.252 114.289 114.554 -0.022 0.000 2.726 147 T HA 0.113 4.463 4.350 -0.000 0.000 0.294 147 T C 1.025 175.734 174.700 0.015 0.000 1.013 147 T CA -0.232 61.867 62.100 -0.001 0.000 0.996 147 T CB 0.722 69.590 68.868 0.000 0.000 1.016 147 T HN 0.708 nan 8.240 nan 0.000 0.529 148 T N 0.375 114.946 114.554 0.028 0.000 2.737 148 T HA -0.045 4.305 4.350 -0.000 0.000 0.265 148 T C 1.852 176.579 174.700 0.045 0.000 1.038 148 T CA 1.574 63.700 62.100 0.043 0.000 1.144 148 T CB -0.540 68.358 68.868 0.050 0.000 0.866 148 T HN 0.812 nan 8.240 nan 0.000 0.434 149 E N 1.409 121.630 120.200 0.035 0.000 2.130 149 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 149 E C 2.120 178.738 176.600 0.029 0.000 0.998 149 E CA 1.392 57.812 56.400 0.033 0.000 0.806 149 E CB -0.143 29.568 29.700 0.019 0.000 0.738 149 E HN 0.554 nan 8.360 nan 0.000 0.459 150 E N -0.930 119.280 120.200 0.017 0.000 2.110 150 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 150 E C 2.055 178.673 176.600 0.030 0.000 0.988 150 E CA 0.877 57.282 56.400 0.007 0.000 0.804 150 E CB -0.277 29.415 29.700 -0.013 0.000 0.745 150 E HN 0.436 nan 8.360 nan 0.000 0.458 151 G N 1.623 110.454 108.800 0.052 0.000 2.414 151 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 151 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 151 G C 1.624 176.588 174.900 0.107 0.000 1.188 151 G CA 0.441 45.592 45.100 0.086 0.000 0.783 151 G HN 0.080 nan 8.290 nan 0.000 0.537 152 L N 0.582 121.876 121.223 0.119 0.000 2.081 152 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 152 L C 2.492 179.469 176.870 0.179 0.000 1.080 152 L CA 1.320 56.276 54.840 0.194 0.000 0.754 152 L CB -0.431 41.745 42.059 0.196 0.000 0.893 152 L HN 0.106 nan 8.230 nan 0.000 0.433 153 D N -0.177 120.273 120.400 0.083 0.000 2.117 153 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 153 D C 2.076 178.405 176.300 0.049 0.000 0.982 153 D CA 0.907 54.926 54.000 0.032 0.000 0.828 153 D CB -0.137 40.656 40.800 -0.012 0.000 0.967 153 D HN 0.096 nan 8.370 nan 0.000 0.464 154 L N 0.789 122.047 121.223 0.058 0.000 2.012 154 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 154 L C 2.184 179.118 176.870 0.108 0.000 1.073 154 L CA 1.392 56.270 54.840 0.063 0.000 0.748 154 L CB -0.666 41.443 42.059 0.084 0.000 0.891 154 L HN 0.060 nan 8.230 nan 0.000 0.431 155 L N -0.692 120.622 121.223 0.152 0.000 2.017 155 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 155 L C 2.629 179.662 176.870 0.273 0.000 1.073 155 L CA 1.750 56.702 54.840 0.187 0.000 0.745 155 L CB -0.710 41.456 42.059 0.179 0.000 0.894 155 L HN 0.374 nan 8.230 nan 0.000 0.432 156 K N 0.377 120.984 120.400 0.344 0.000 2.034 156 K HA -0.278 4.042 4.320 -0.000 0.000 0.214 156 K C 2.156 178.836 176.600 0.134 0.000 1.051 156 K CA 1.767 58.196 56.287 0.236 0.000 0.931 156 K CB -0.223 32.257 32.500 -0.033 0.000 0.715 156 K HN 0.067 nan 8.250 nan 0.000 0.446 157 L N 1.192 122.466 121.223 0.084 0.000 2.127 157 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 157 L C 2.176 179.105 176.870 0.098 0.000 1.089 157 L CA 1.573 56.450 54.840 0.062 0.000 0.757 157 L CB -0.589 41.483 42.059 0.022 0.000 0.899 157 L HN 0.356 nan 8.230 nan 0.000 0.434 158 C N -2.332 117.040 119.300 0.121 0.000 2.496 158 C HA -0.119 4.341 4.460 -0.000 0.000 0.281 158 C C 2.668 177.731 174.990 0.122 0.000 1.250 158 C CA 0.823 59.912 59.018 0.119 0.000 1.717 158 C CB -0.797 27.011 27.740 0.112 0.000 2.082 158 C HN 0.427 nan 8.230 nan 0.000 0.472 159 V N 0.918 120.933 119.914 0.169 0.000 2.277 159 V HA -0.380 3.740 4.120 -0.000 0.000 0.253 159 V C 2.482 178.689 176.094 0.188 0.000 1.067 159 V CA 2.277 64.712 62.300 0.225 0.000 1.047 159 V CB -0.966 31.068 31.823 0.352 0.000 0.649 159 V HN 0.641 nan 8.190 nan 0.000 0.447 160 Q N -0.716 119.167 119.800 0.140 0.000 2.014 160 Q HA -0.325 4.015 4.340 -0.000 0.000 0.207 160 Q C 2.352 178.398 176.000 0.076 0.000 0.993 160 Q CA 2.184 58.040 55.803 0.089 0.000 0.850 160 Q CB -0.308 28.466 28.738 0.060 0.000 0.916 160 Q HN 0.672 nan 8.270 nan 0.000 0.417 161 E N 0.865 121.110 120.200 0.076 0.000 2.097 161 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 161 E C 1.832 178.436 176.600 0.007 0.000 1.000 161 E CA 1.212 57.649 56.400 0.061 0.000 0.804 161 E CB -0.284 29.471 29.700 0.092 0.000 0.740 161 E HN 0.302 nan 8.360 nan 0.000 0.454 162 L N 0.317 121.527 121.223 -0.022 0.000 1.994 162 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 162 L C 2.501 179.404 176.870 0.054 0.000 1.071 162 L CA 1.754 56.514 54.840 -0.132 0.000 0.745 162 L CB -0.536 41.441 42.059 -0.137 0.000 0.892 162 L HN 0.185 nan 8.230 nan 0.000 0.431 163 E N -0.012 120.288 120.200 0.167 0.000 2.209 163 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 163 E C 2.043 178.662 176.600 0.031 0.000 0.993 163 E CA 1.209 57.663 56.400 0.090 0.000 0.819 163 E CB -0.017 29.692 29.700 0.014 0.000 0.745 163 E HN 0.395 nan 8.360 nan 0.000 0.477 164 K N 0.631 121.048 120.400 0.028 0.000 2.029 164 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 164 K C 1.775 178.389 176.600 0.023 0.000 1.042 164 K CA 0.612 56.912 56.287 0.021 0.000 0.949 164 K CB 0.336 32.854 32.500 0.029 0.000 0.740 164 K HN -0.125 nan 8.250 nan 0.000 0.442 165 R N 0.164 120.675 120.500 0.018 0.000 2.317 165 R HA 0.205 4.545 4.340 -0.000 0.000 0.208 165 R C 0.274 176.604 176.300 0.051 0.000 0.914 165 R CA 0.080 56.212 56.100 0.053 0.000 1.060 165 R CB 0.161 30.544 30.300 0.138 0.000 1.015 165 R HN 0.325 nan 8.270 nan 0.000 0.498 166 M N 1.207 120.783 119.600 -0.039 0.000 2.180 166 M HA 0.229 4.709 4.480 -0.000 0.000 0.350 166 M C -1.486 174.847 176.300 0.054 0.000 1.125 166 M CA -2.015 53.273 55.300 -0.020 0.000 1.031 166 M CB 1.856 34.346 32.600 -0.184 0.000 1.623 166 M HN -0.218 nan 8.290 nan 0.000 0.451 167 P HA -0.125 nan 4.420 nan 0.000 0.215 167 P C -0.234 177.102 177.300 0.060 0.000 1.163 167 P CA 1.501 64.630 63.100 0.049 0.000 0.894 167 P CB 0.165 31.884 31.700 0.032 0.000 0.791 168 M N -0.495 119.159 119.600 0.090 0.000 2.277 168 M HA 0.142 4.622 4.480 -0.000 0.000 0.350 168 M C 0.017 176.413 176.300 0.160 0.000 1.180 168 M CA -0.618 54.747 55.300 0.108 0.000 1.103 168 M CB 0.756 33.425 32.600 0.116 0.000 1.577 168 M HN -0.240 nan 8.290 nan 0.000 0.459 169 D N 2.660 123.118 120.400 0.097 0.000 2.316 169 D HA 0.141 4.781 4.640 -0.000 0.000 0.245 169 D C -0.289 176.056 176.300 0.075 0.000 1.171 169 D CA -0.205 53.808 54.000 0.022 0.000 0.856 169 D CB 0.371 41.146 40.800 -0.042 0.000 1.090 169 D HN 0.435 nan 8.370 nan 0.000 0.476 170 F N 1.432 121.384 119.950 0.003 0.000 2.645 170 F HA 0.361 4.888 4.527 -0.000 0.000 0.300 170 F C 0.950 176.755 175.800 0.009 0.000 1.115 170 F CA -0.921 57.084 58.000 0.008 0.000 1.355 170 F CB 0.015 39.018 39.000 0.005 0.000 1.026 170 F HN 0.023 nan 8.300 nan 0.000 0.536 171 K N 1.133 121.391 120.400 -0.237 0.000 2.960 171 K HA -0.185 4.135 4.320 -0.000 0.000 0.259 171 K C 0.793 177.305 176.600 -0.145 0.000 1.025 171 K CA 0.872 57.058 56.287 -0.168 0.000 0.756 171 K CB -2.004 30.472 32.500 -0.040 0.000 1.221 171 K HN 1.146 nan 8.250 nan 0.000 0.483 172 G N -2.075 106.539 108.800 -0.310 0.000 2.728 172 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.294 172 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.294 172 G C -0.248 174.764 174.900 0.187 0.000 1.342 172 G CA -0.002 45.067 45.100 -0.052 0.000 0.866 172 G HN 1.015 nan 8.290 nan 0.000 0.534 173 V N -2.535 117.472 119.914 0.156 0.000 3.158 173 V HA 0.914 5.034 4.120 -0.000 0.000 0.311 173 V C 0.171 176.250 176.094 -0.025 0.000 1.181 173 V CA -1.322 61.020 62.300 0.070 0.000 1.054 173 V CB 2.103 33.915 31.823 -0.019 0.000 1.085 173 V HN 1.192 nan 8.190 nan 0.000 0.446 174 I N 1.258 121.784 120.570 -0.075 0.000 2.436 174 I HA 0.610 4.780 4.170 -0.000 0.000 0.289 174 I C -0.906 175.120 176.117 -0.152 0.000 1.010 174 I CA -0.820 60.430 61.300 -0.083 0.000 1.098 174 I CB 2.126 40.101 38.000 -0.043 0.000 1.266 174 I HN 0.506 nan 8.210 nan 0.000 0.434 175 V N 6.674 126.481 119.914 -0.178 0.000 2.667 175 V HA 0.547 4.667 4.120 -0.000 0.000 0.308 175 V C -0.276 175.769 176.094 -0.082 0.000 1.048 175 V CA -0.715 61.471 62.300 -0.191 0.000 0.928 175 V CB 2.148 33.788 31.823 -0.306 0.000 1.004 175 V HN 0.632 nan 8.190 nan 0.000 0.444 176 K N 3.700 124.066 120.400 -0.057 0.000 2.502 176 K HA 0.692 5.012 4.320 -0.000 0.000 0.257 176 K C -1.637 174.964 176.600 0.002 0.000 0.938 176 K CA -0.660 55.616 56.287 -0.018 0.000 0.819 176 K CB 2.846 35.335 32.500 -0.018 0.000 1.333 176 K HN 0.477 nan 8.250 nan 0.000 0.434 177 I N 1.927 122.511 120.570 0.023 0.000 2.530 177 I HA 0.389 4.559 4.170 -0.000 0.000 0.297 177 I C -0.659 175.492 176.117 0.057 0.000 1.011 177 I CA -1.306 60.020 61.300 0.043 0.000 1.107 177 I CB 2.115 40.147 38.000 0.053 0.000 1.285 177 I HN 0.153 nan 8.210 nan 0.000 0.436 178 V N 4.404 124.367 119.914 0.082 0.000 2.409 178 V HA 0.531 4.651 4.120 -0.000 0.000 0.291 178 V C -0.749 175.459 176.094 0.189 0.000 1.020 178 V CA -0.440 61.930 62.300 0.117 0.000 0.848 178 V CB 1.435 33.331 31.823 0.122 0.000 0.990 178 V HN 0.869 nan 8.190 nan 0.000 0.430 179 D N 3.258 123.780 120.400 0.204 0.000 2.664 179 D HA 0.229 4.869 4.640 -0.000 0.000 0.292 179 D C 0.877 177.203 176.300 0.044 0.000 1.214 179 D CA -0.628 53.542 54.000 0.284 0.000 0.932 179 D CB 1.321 42.234 40.800 0.188 0.000 1.420 179 D HN 0.401 nan 8.370 nan 0.000 0.471 180 K N -0.431 119.808 120.400 -0.267 0.000 2.144 180 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 180 K C -0.185 176.348 176.600 -0.112 0.000 1.047 180 K CA 1.282 57.248 56.287 -0.535 0.000 0.927 180 K CB -0.455 31.800 32.500 -0.408 0.000 0.716 180 K HN 0.327 nan 8.250 nan 0.000 0.454 184 I N 1.180 121.726 120.570 -0.041 0.000 2.545 184 I HA 0.623 4.793 4.170 -0.000 0.000 0.292 184 I C -0.080 176.034 176.117 -0.005 0.000 1.040 184 I CA -0.829 60.467 61.300 -0.006 0.000 1.068 184 I CB 2.347 40.338 38.000 -0.014 0.000 1.251 184 I HN 0.757 nan 8.210 nan 0.000 0.424 185 R N 4.591 125.097 120.500 0.010 0.000 2.740 185 R HA 0.574 4.914 4.340 -0.000 0.000 0.273 185 R C -1.449 174.859 176.300 0.014 0.000 0.998 185 R CA -0.971 55.136 56.100 0.010 0.000 0.900 185 R CB 1.842 32.151 30.300 0.015 0.000 1.223 185 R HN 0.523 nan 8.270 nan 0.000 0.466 186 Q N 1.974 121.782 119.800 0.013 0.000 2.307 186 Q HA 0.299 4.639 4.340 -0.000 0.000 0.262 186 Q C -0.966 175.051 176.000 0.028 0.000 0.961 186 Q CA -0.910 54.901 55.803 0.014 0.000 0.882 186 Q CB 2.025 30.768 28.738 0.009 0.000 1.264 186 Q HN 0.567 nan 8.270 nan 0.000 0.446 187 V N 5.702 125.639 119.914 0.039 0.000 2.364 187 V HA -0.050 4.070 4.120 -0.000 0.000 0.252 187 V C 0.824 176.967 176.094 0.081 0.000 1.075 187 V CA 0.133 62.476 62.300 0.071 0.000 1.033 187 V CB 0.184 32.075 31.823 0.113 0.000 1.116 187 V HN 0.863 nan 8.190 nan 0.000 0.488 188 D N 3.353 123.792 120.400 0.064 0.000 2.392 188 D HA -0.115 4.525 4.640 -0.000 0.000 0.228 188 D C 0.364 176.711 176.300 0.079 0.000 1.003 188 D CA 0.207 54.243 54.000 0.061 0.000 0.917 188 D CB -0.107 40.717 40.800 0.040 0.000 0.890 188 D HN 0.785 nan 8.370 nan 0.000 0.532 189 D N -1.568 118.894 120.400 0.103 0.000 2.462 189 D HA 0.316 4.956 4.640 -0.000 0.000 0.249 189 D C -0.607 175.789 176.300 0.161 0.000 1.117 189 D CA -0.960 53.097 54.000 0.095 0.000 0.900 189 D CB 0.241 41.068 40.800 0.045 0.000 1.039 189 D HN 0.004 nan 8.370 nan 0.000 0.516 190 F N 0.690 120.646 119.950 0.010 0.000 2.975 190 F HA 0.136 4.663 4.527 -0.000 0.000 0.366 190 F C 1.318 177.124 175.800 0.009 0.000 1.071 190 F CA -0.146 57.862 58.000 0.014 0.000 1.102 190 F CB 0.776 39.790 39.000 0.023 0.000 1.176 190 F HN 0.088 nan 8.300 nan 0.000 0.545 191 Q N 1.457 121.321 119.800 0.107 0.000 2.437 191 Q HA 0.317 4.657 4.340 -0.000 0.000 0.210 191 Q C -0.039 175.939 176.000 -0.036 0.000 0.972 191 Q CA 0.916 56.749 55.803 0.051 0.000 0.903 191 Q CB 0.192 28.952 28.738 0.038 0.000 0.967 191 Q HN 0.269 nan 8.270 nan 0.000 0.486 192 A N -0.414 122.345 122.820 -0.101 0.000 2.573 192 A HA 0.479 4.799 4.320 -0.000 0.000 0.312 192 A C -1.422 176.060 177.584 -0.169 0.000 1.041 192 A CA -0.810 51.145 52.037 -0.136 0.000 0.880 192 A CB 0.796 19.751 19.000 -0.075 0.000 1.249 192 A HN 0.038 nan 8.150 nan 0.000 0.385 193 Q N 0.000 119.668 119.800 -0.219 0.000 2.315 193 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 193 Q CA 0.000 55.690 55.803 -0.189 0.000 1.022 193 Q CB 0.000 28.565 28.738 -0.288 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481