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 1nxq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNRLDGKVAI ITGGTLGIGL AIATKFVEEG AKVMITGRHS DVGEKAAKSV DATA SEQUENCE GTPDQIQFFQ HDSSDEDGWT KLFDATEKAF GPVSTLVNNA GIAVNKSVEE DATA SEQUENCE TTTAEWRKLL AVNLDGVFFG TRLGIQRMKN KGLGASIINM SSIEGFVGDP DATA SEQUENCE SLGAYNASKG AVRIMSKSAA LDCALKDYDV RVNTVHPGYI KTPLVDDLPG DATA SEQUENCE AEEAMSQRTK TPMGHIGEPN DIAYICVYLA SNESKFATGS EFVVDGGYTA DATA SEQUENCE Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.213 58.200 0.022 0.000 1.107 1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 2 N N 0.077 118.773 118.700 -0.006 0.000 2.909 2 N HA -0.197 4.591 4.740 0.081 0.000 0.242 2 N C 0.862 176.354 175.510 -0.030 0.000 0.975 2 N CA 1.074 54.113 53.050 -0.019 0.000 0.921 2 N CB -1.027 37.453 38.487 -0.012 0.000 1.112 2 N HN 0.724 nan 8.380 nan 0.000 0.581 3 R N 0.314 120.796 120.500 -0.029 0.000 2.237 3 R HA 0.091 4.479 4.340 0.081 0.000 0.219 3 R C 0.842 177.088 176.300 -0.091 0.000 1.080 3 R CA 0.876 56.952 56.100 -0.041 0.000 0.995 3 R CB 0.041 30.332 30.300 -0.015 0.000 0.875 3 R HN 0.379 nan 8.270 nan 0.000 0.462 4 L N 0.514 121.666 121.223 -0.119 0.000 3.168 4 L HA 0.214 4.602 4.340 0.081 0.000 0.277 4 L C -0.686 176.105 176.870 -0.132 0.000 1.245 4 L CA -0.532 54.200 54.840 -0.178 0.000 1.035 4 L CB 0.474 42.349 42.059 -0.307 0.000 1.399 4 L HN -0.071 nan 8.230 nan 0.000 0.580 5 D N 1.456 121.803 120.400 -0.087 0.000 2.533 5 D HA 0.220 4.908 4.640 0.081 0.000 0.236 5 D C 1.333 177.593 176.300 -0.067 0.000 1.137 5 D CA 1.720 55.680 54.000 -0.067 0.000 0.867 5 D CB 1.195 41.969 40.800 -0.044 0.000 1.170 5 D HN 0.389 nan 8.370 nan 0.000 0.474 6 G N 2.067 110.830 108.800 -0.063 0.000 2.225 6 G HA2 -0.268 3.740 3.960 0.081 0.000 0.254 6 G HA3 -0.268 3.740 3.960 0.081 0.000 0.254 6 G C 0.411 175.273 174.900 -0.064 0.000 0.988 6 G CA 0.053 45.121 45.100 -0.052 0.000 0.625 6 G HN 0.436 nan 8.290 nan 0.000 0.527 7 K N 0.376 120.719 120.400 -0.095 0.000 2.237 7 K HA 0.610 4.978 4.320 0.081 0.000 0.270 7 K C 0.016 176.552 176.600 -0.107 0.000 1.015 7 K CA -0.324 55.900 56.287 -0.104 0.000 0.949 7 K CB 2.039 34.442 32.500 -0.161 0.000 0.976 7 K HN 0.231 nan 8.250 nan 0.000 0.472 8 V N 1.642 121.511 119.914 -0.075 0.000 2.443 8 V HA 0.478 4.647 4.120 0.081 0.000 0.293 8 V C -0.464 175.607 176.094 -0.039 0.000 1.021 8 V CA -0.973 61.280 62.300 -0.080 0.000 0.848 8 V CB 1.506 33.321 31.823 -0.013 0.000 0.998 8 V HN 0.851 nan 8.190 nan 0.000 0.424 9 A N 5.958 128.760 122.820 -0.030 0.000 2.350 9 A HA 0.938 5.307 4.320 0.081 0.000 0.324 9 A C -0.880 176.706 177.584 0.003 0.000 1.118 9 A CA -0.596 51.473 52.037 0.054 0.000 0.783 9 A CB 1.154 20.313 19.000 0.266 0.000 1.236 9 A HN 0.753 nan 8.150 nan 0.000 0.457 10 I N 2.004 122.558 120.570 -0.026 0.000 2.404 10 I HA 0.412 4.630 4.170 0.081 0.000 0.293 10 I C -0.854 175.252 176.117 -0.019 0.000 0.992 10 I CA -0.264 60.989 61.300 -0.078 0.000 1.149 10 I CB 1.623 39.497 38.000 -0.210 0.000 1.315 10 I HN 0.477 nan 8.210 nan 0.000 0.446 11 I N 5.325 125.872 120.570 -0.038 0.000 2.439 11 I HA 0.220 4.438 4.170 0.081 0.000 0.283 11 I C 0.239 176.348 176.117 -0.014 0.000 1.023 11 I CA -0.540 60.734 61.300 -0.043 0.000 1.100 11 I CB 1.958 39.883 38.000 -0.124 0.000 1.238 11 I HN 0.550 nan 8.210 nan 0.000 0.445 12 T N 1.548 116.118 114.554 0.026 0.000 2.897 12 T HA 0.454 4.852 4.350 0.081 0.000 0.294 12 T C 1.057 175.778 174.700 0.036 0.000 1.004 12 T CA 0.111 62.233 62.100 0.035 0.000 1.106 12 T CB 1.459 70.383 68.868 0.094 0.000 0.949 12 T HN 1.056 nan 8.240 nan 0.000 0.520 13 G N 1.450 110.274 108.800 0.040 0.000 2.323 13 G HA2 -0.110 3.898 3.960 0.081 0.000 0.292 13 G HA3 -0.110 3.898 3.960 0.081 0.000 0.292 13 G C 0.693 175.612 174.900 0.032 0.000 1.040 13 G CA -0.036 45.089 45.100 0.041 0.000 0.942 13 G HN 1.483 nan 8.290 nan 0.000 0.506 14 G N -0.829 107.996 108.800 0.043 0.000 3.284 14 G HA2 0.355 4.364 3.960 0.081 0.000 0.236 14 G HA3 0.355 4.364 3.960 0.081 0.000 0.236 14 G C 1.344 176.264 174.900 0.034 0.000 1.158 14 G CA 1.371 46.481 45.100 0.016 0.000 0.774 14 G HN 1.177 nan 8.290 nan 0.000 0.545 15 T N -1.690 112.897 114.554 0.054 0.000 3.065 15 T HA 0.457 4.855 4.350 0.081 0.000 0.252 15 T C 0.578 175.279 174.700 0.001 0.000 1.099 15 T CA 0.097 62.214 62.100 0.028 0.000 1.063 15 T CB 0.123 69.002 68.868 0.020 0.000 0.948 15 T HN 0.082 nan 8.240 nan 0.000 0.506 16 L N -0.882 120.344 121.223 0.005 0.000 2.479 16 L HA 0.660 5.048 4.340 0.081 0.000 0.255 16 L C 1.191 178.059 176.870 -0.003 0.000 1.026 16 L CA -0.739 54.101 54.840 -0.001 0.000 0.842 16 L CB 1.310 43.374 42.059 0.008 0.000 1.444 16 L HN 0.255 nan 8.230 nan 0.000 0.409 17 G N 0.602 109.399 108.800 -0.004 0.000 2.634 17 G HA2 -0.336 3.673 3.960 0.081 0.000 0.309 17 G HA3 -0.336 3.673 3.960 0.081 0.000 0.309 17 G C 0.836 175.728 174.900 -0.013 0.000 1.265 17 G CA 0.752 45.850 45.100 -0.002 0.000 0.998 17 G HN 0.642 nan 8.290 nan 0.000 0.551 18 I N 1.704 122.270 120.570 -0.007 0.000 2.179 18 I HA -0.096 4.122 4.170 0.081 0.000 0.242 18 I C 3.156 179.241 176.117 -0.052 0.000 1.088 18 I CA 1.918 63.206 61.300 -0.021 0.000 1.357 18 I CB -0.833 37.166 38.000 -0.001 0.000 1.051 18 I HN 0.632 nan 8.210 nan 0.000 0.409 19 G N 1.023 109.797 108.800 -0.044 0.000 2.440 19 G HA2 -0.281 3.727 3.960 0.081 0.000 0.218 19 G HA3 -0.281 3.727 3.960 0.081 0.000 0.218 19 G C 1.643 176.489 174.900 -0.090 0.000 1.154 19 G CA 0.715 45.773 45.100 -0.070 0.000 0.767 19 G HN 0.262 nan 8.290 nan 0.000 0.552 20 L N 1.294 122.483 121.223 -0.057 0.000 2.093 20 L HA 0.213 4.601 4.340 0.081 0.000 0.208 20 L C 3.027 179.850 176.870 -0.078 0.000 1.085 20 L CA 2.002 56.810 54.840 -0.054 0.000 0.755 20 L CB -0.717 41.323 42.059 -0.030 0.000 0.904 20 L HN 0.231 nan 8.230 nan 0.000 0.435 21 A N -0.327 122.444 122.820 -0.083 0.000 1.933 21 A HA -0.165 4.204 4.320 0.081 0.000 0.218 21 A C 2.260 179.753 177.584 -0.152 0.000 1.175 21 A CA 1.997 53.974 52.037 -0.101 0.000 0.628 21 A CB -0.801 18.144 19.000 -0.091 0.000 0.814 21 A HN 0.502 nan 8.150 nan 0.000 0.444 22 I N -0.276 120.172 120.570 -0.202 0.000 2.179 22 I HA -0.271 3.947 4.170 0.081 0.000 0.242 22 I C 2.995 178.845 176.117 -0.446 0.000 1.088 22 I CA 1.032 62.115 61.300 -0.361 0.000 1.357 22 I CB -0.400 37.324 38.000 -0.461 0.000 1.051 22 I HN 0.353 nan 8.210 nan 0.000 0.409 23 A N 0.494 123.124 122.820 -0.317 0.000 1.883 23 A HA -0.229 4.139 4.320 0.081 0.000 0.217 23 A C 2.393 179.940 177.584 -0.063 0.000 1.186 23 A CA 2.605 54.525 52.037 -0.196 0.000 0.624 23 A CB -1.181 17.755 19.000 -0.106 0.000 0.822 23 A HN 0.397 nan 8.150 nan 0.000 0.444 24 T N 0.076 114.594 114.554 -0.060 0.000 2.652 24 T HA -0.130 4.268 4.350 0.081 0.000 0.267 24 T C 1.975 176.683 174.700 0.012 0.000 1.039 24 T CA 1.579 63.666 62.100 -0.021 0.000 1.153 24 T CB -0.164 68.682 68.868 -0.037 0.000 0.863 24 T HN 0.336 nan 8.240 nan 0.000 0.428 25 K N 0.596 120.996 120.400 0.001 0.000 2.148 25 K HA 0.085 4.453 4.320 0.081 0.000 0.204 25 K C 2.030 178.758 176.600 0.212 0.000 1.050 25 K CA 1.003 57.323 56.287 0.055 0.000 0.942 25 K CB -0.661 31.816 32.500 -0.040 0.000 0.724 25 K HN 0.463 nan 8.250 nan 0.000 0.446 26 F N 0.649 120.566 119.950 -0.055 0.000 2.102 26 F HA -0.231 4.343 4.527 0.079 0.000 0.298 26 F C 2.419 178.185 175.800 -0.056 0.000 1.105 26 F CA 0.456 58.425 58.000 -0.052 0.000 1.239 26 F CB -0.177 38.786 39.000 -0.061 0.000 0.991 26 F HN -0.240 nan 8.300 nan 0.000 0.474 27 V N 0.067 120.066 119.914 0.142 0.000 2.343 27 V HA -0.288 3.880 4.120 0.081 0.000 0.247 27 V C 1.938 178.049 176.094 0.028 0.000 1.051 27 V CA 1.903 64.229 62.300 0.044 0.000 1.036 27 V CB -0.567 31.270 31.823 0.024 0.000 0.654 27 V HN 0.331 nan 8.190 nan 0.000 0.451 28 E N -0.306 119.921 120.200 0.044 0.000 2.204 28 E HA -0.189 4.210 4.350 0.081 0.000 0.195 28 E C 1.775 178.392 176.600 0.027 0.000 0.990 28 E CA 0.949 57.371 56.400 0.036 0.000 0.821 28 E CB -0.010 29.719 29.700 0.048 0.000 0.750 28 E HN 0.561 nan 8.360 nan 0.000 0.477 29 E N -0.842 119.371 120.200 0.021 0.000 2.463 29 E HA 0.070 4.469 4.350 0.081 0.000 0.193 29 E C 0.910 177.482 176.600 -0.046 0.000 1.041 29 E CA 0.448 56.842 56.400 -0.009 0.000 0.879 29 E CB 1.171 30.857 29.700 -0.023 0.000 0.997 29 E HN 0.369 nan 8.360 nan 0.000 0.478 30 G N 0.982 109.758 108.800 -0.041 0.000 2.179 30 G HA2 -0.248 3.760 3.960 0.081 0.000 0.220 30 G HA3 -0.248 3.760 3.960 0.081 0.000 0.220 30 G C 0.523 175.371 174.900 -0.087 0.000 0.990 30 G CA 0.023 45.090 45.100 -0.055 0.000 0.646 30 G HN 0.479 nan 8.290 nan 0.000 0.517 31 A N -0.003 122.755 122.820 -0.104 0.000 2.351 31 A HA 0.710 5.078 4.320 0.081 0.000 0.257 31 A C 0.441 177.925 177.584 -0.167 0.000 1.087 31 A CA 0.241 52.196 52.037 -0.137 0.000 0.798 31 A CB 0.471 19.381 19.000 -0.150 0.000 1.033 31 A HN 0.380 nan 8.150 nan 0.000 0.488 32 K N 0.358 120.587 120.400 -0.283 0.000 2.156 32 K HA 0.578 4.946 4.320 0.081 0.000 0.271 32 K C -1.231 175.017 176.600 -0.587 0.000 0.995 32 K CA -0.335 55.589 56.287 -0.605 0.000 0.890 32 K CB 1.760 33.703 32.500 -0.927 0.000 1.073 32 K HN 0.382 nan 8.250 nan 0.000 0.454 33 V N 3.313 122.893 119.914 -0.557 0.000 2.709 33 V HA 0.384 4.552 4.120 0.081 0.000 0.308 33 V C -0.983 175.113 176.094 0.003 0.000 1.062 33 V CA -0.941 61.245 62.300 -0.190 0.000 0.901 33 V CB 1.767 33.566 31.823 -0.039 0.000 1.003 33 V HN 0.722 nan 8.190 nan 0.000 0.425 34 M N 6.563 126.216 119.600 0.087 0.000 2.114 34 M HA 0.646 5.174 4.480 0.081 0.000 0.332 34 M C -0.749 175.578 176.300 0.044 0.000 1.014 34 M CA -0.350 55.032 55.300 0.137 0.000 0.956 34 M CB 1.007 33.651 32.600 0.074 0.000 1.551 34 M HN 0.658 nan 8.290 nan 0.000 0.427 35 I N 1.938 122.562 120.570 0.091 0.000 2.498 35 I HA 0.829 5.048 4.170 0.081 0.000 0.301 35 I C -0.184 175.994 176.117 0.101 0.000 0.984 35 I CA -0.570 60.785 61.300 0.092 0.000 1.204 35 I CB 1.763 39.844 38.000 0.135 0.000 1.362 35 I HN 0.736 nan 8.210 nan 0.000 0.471 36 T N 1.566 116.162 114.554 0.071 0.000 2.942 36 T HA 0.941 5.340 4.350 0.081 0.000 0.289 36 T C -0.124 174.696 174.700 0.200 0.000 1.044 36 T CA -0.493 61.634 62.100 0.045 0.000 1.023 36 T CB 1.785 70.653 68.868 -0.002 0.000 1.123 36 T HN 1.251 nan 8.240 nan 0.000 0.512 37 G N -0.130 108.829 108.800 0.265 0.000 2.451 37 G HA2 0.426 4.434 3.960 0.081 0.000 0.292 37 G HA3 0.426 4.434 3.960 0.081 0.000 0.292 37 G C -0.193 174.811 174.900 0.174 0.000 1.427 37 G CA -0.581 44.670 45.100 0.252 0.000 0.792 37 G HN 0.812 nan 8.290 nan 0.000 0.498 38 R N -1.083 119.411 120.500 -0.011 0.000 2.173 38 R HA 0.129 4.518 4.340 0.081 0.000 0.208 38 R C -0.134 176.040 176.300 -0.210 0.000 1.035 38 R CA 0.404 56.389 56.100 -0.192 0.000 1.004 38 R CB 0.035 30.084 30.300 -0.419 0.000 0.917 38 R HN 0.486 nan 8.270 nan 0.000 0.462 39 H N 0.054 119.170 119.070 0.077 0.000 2.511 39 H HA 0.111 4.716 4.556 0.081 0.000 0.328 39 H C 0.752 176.025 175.328 -0.091 0.000 1.044 39 H CA -0.031 56.019 56.048 0.003 0.000 1.212 39 H CB 2.267 32.005 29.762 -0.041 0.000 1.428 39 H HN 0.168 nan 8.280 nan 0.000 0.483 40 S N 1.882 117.627 115.700 0.075 0.000 2.402 40 S HA -0.177 4.341 4.470 0.081 0.000 0.229 40 S C 1.356 175.811 174.600 -0.243 0.000 1.021 40 S CA 1.215 59.359 58.200 -0.092 0.000 0.974 40 S CB 0.014 63.283 63.200 0.115 0.000 0.800 40 S HN 0.734 nan 8.310 nan 0.000 0.484 41 D N 1.624 121.953 120.400 -0.118 0.000 2.144 41 D HA -0.110 4.579 4.640 0.081 0.000 0.199 41 D C 1.990 178.187 176.300 -0.171 0.000 0.984 41 D CA 1.265 55.190 54.000 -0.125 0.000 0.834 41 D CB -0.544 40.202 40.800 -0.090 0.000 0.955 41 D HN 0.461 nan 8.370 nan 0.000 0.465 42 V N 1.467 121.274 119.914 -0.178 0.000 2.323 42 V HA -0.060 4.108 4.120 0.081 0.000 0.244 42 V C 2.889 178.797 176.094 -0.309 0.000 1.041 42 V CA 1.899 64.094 62.300 -0.175 0.000 1.025 42 V CB -0.905 30.869 31.823 -0.082 0.000 0.656 42 V HN 0.391 nan 8.190 nan 0.000 0.451 43 G N -0.329 108.085 108.800 -0.644 0.000 2.418 43 G HA2 -0.202 3.806 3.960 0.081 0.000 0.217 43 G HA3 -0.202 3.806 3.960 0.081 0.000 0.217 43 G C 1.477 175.954 174.900 -0.706 0.000 1.158 43 G CA 0.637 45.068 45.100 -1.115 0.000 0.771 43 G HN 0.476 nan 8.290 nan 0.000 0.545 44 E N 0.633 120.482 120.200 -0.584 0.000 2.106 44 E HA -0.054 4.344 4.350 0.081 0.000 0.192 44 E C 2.440 178.969 176.600 -0.120 0.000 0.984 44 E CA 0.675 56.951 56.400 -0.207 0.000 0.806 44 E CB -0.183 29.446 29.700 -0.117 0.000 0.750 44 E HN 0.414 nan 8.360 nan 0.000 0.458 45 K N 0.551 120.866 120.400 -0.140 0.000 2.057 45 K HA -0.056 4.312 4.320 0.081 0.000 0.206 45 K C 2.183 178.743 176.600 -0.066 0.000 1.050 45 K CA 1.017 57.254 56.287 -0.085 0.000 0.935 45 K CB -0.100 32.350 32.500 -0.084 0.000 0.715 45 K HN 0.025 nan 8.250 nan 0.000 0.439 46 A N 1.517 124.284 122.820 -0.088 0.000 1.883 46 A HA -0.187 4.182 4.320 0.081 0.000 0.217 46 A C 2.358 179.934 177.584 -0.013 0.000 1.186 46 A CA 2.079 54.087 52.037 -0.050 0.000 0.624 46 A CB -0.823 18.144 19.000 -0.055 0.000 0.822 46 A HN 0.368 nan 8.150 nan 0.000 0.444 47 A N -0.262 122.561 122.820 0.004 0.000 1.865 47 A HA -0.233 4.135 4.320 0.081 0.000 0.217 47 A C 2.164 179.770 177.584 0.037 0.000 1.191 47 A CA 2.223 54.291 52.037 0.053 0.000 0.623 47 A CB -0.558 18.506 19.000 0.108 0.000 0.826 47 A HN 0.565 nan 8.150 nan 0.000 0.444 48 K N 0.246 120.658 120.400 0.020 0.000 2.147 48 K HA -0.148 4.220 4.320 0.081 0.000 0.205 48 K C 2.123 178.729 176.600 0.010 0.000 1.049 48 K CA 1.686 57.983 56.287 0.016 0.000 0.936 48 K CB -0.190 32.313 32.500 0.005 0.000 0.722 48 K HN 0.621 nan 8.250 nan 0.000 0.446 49 S N -0.683 115.017 115.700 0.001 0.000 2.481 49 S HA -0.044 4.474 4.470 0.081 0.000 0.231 49 S C 1.690 176.292 174.600 0.004 0.000 0.996 49 S CA 0.889 59.088 58.200 -0.002 0.000 0.942 49 S CB 0.185 63.379 63.200 -0.010 0.000 0.768 49 S HN 0.118 nan 8.310 nan 0.000 0.520 50 V N 0.352 120.273 119.914 0.010 0.000 2.672 50 V HA 0.499 4.668 4.120 0.081 0.000 0.242 50 V C 1.403 177.508 176.094 0.019 0.000 1.059 50 V CA 0.943 63.251 62.300 0.013 0.000 1.081 50 V CB -0.096 31.735 31.823 0.014 0.000 0.752 50 V HN 0.752 nan 8.190 nan 0.000 0.472 51 G N -0.354 108.463 108.800 0.027 0.000 2.490 51 G HA2 0.459 4.468 3.960 0.081 0.000 0.308 51 G HA3 0.459 4.468 3.960 0.081 0.000 0.308 51 G C -0.628 174.298 174.900 0.044 0.000 1.286 51 G CA 0.208 45.327 45.100 0.032 0.000 0.825 51 G HN 0.186 nan 8.290 nan 0.000 0.479 52 T N -1.218 113.365 114.554 0.049 0.000 2.847 52 T HA 0.549 4.947 4.350 0.081 0.000 0.279 52 T C -1.810 172.947 174.700 0.094 0.000 0.984 52 T CA -1.266 60.870 62.100 0.060 0.000 0.988 52 T CB 1.985 70.883 68.868 0.050 0.000 1.040 52 T HN 0.134 nan 8.240 nan 0.000 0.528 53 P HA -0.071 nan 4.420 nan 0.000 0.221 53 P C 1.121 178.544 177.300 0.205 0.000 1.145 53 P CA 0.843 64.023 63.100 0.132 0.000 0.795 53 P CB -0.074 31.672 31.700 0.076 0.000 0.775 54 D N -1.075 119.426 120.400 0.168 0.000 2.347 54 D HA -0.132 4.556 4.640 0.081 0.000 0.215 54 D C 1.551 177.989 176.300 0.231 0.000 0.976 54 D CA 0.946 55.074 54.000 0.213 0.000 0.884 54 D CB -0.401 40.469 40.800 0.117 0.000 0.915 54 D HN 0.278 nan 8.370 nan 0.000 0.526 55 Q N -0.386 119.504 119.800 0.151 0.000 2.462 55 Q HA 0.374 4.762 4.340 0.081 0.000 0.224 55 Q C 0.563 176.536 176.000 -0.044 0.000 0.911 55 Q CA 0.123 55.932 55.803 0.011 0.000 0.925 55 Q CB 1.859 30.605 28.738 0.014 0.000 1.063 55 Q HN 0.236 nan 8.270 nan 0.000 0.572 56 I N 0.510 121.158 120.570 0.131 0.000 2.722 56 I HA 0.261 4.479 4.170 0.081 0.000 0.292 56 I C -1.905 174.376 176.117 0.274 0.000 1.267 56 I CA -0.478 60.920 61.300 0.163 0.000 1.036 56 I CB 2.035 40.079 38.000 0.074 0.000 1.281 56 I HN 0.032 nan 8.210 nan 0.000 0.423 57 Q N 4.890 124.893 119.800 0.338 0.000 2.528 57 Q HA 0.484 4.873 4.340 0.081 0.000 0.289 57 Q C -1.818 174.342 176.000 0.266 0.000 1.091 57 Q CA -0.729 55.231 55.803 0.261 0.000 0.797 57 Q CB 3.371 32.218 28.738 0.183 0.000 1.466 57 Q HN 0.573 nan 8.270 nan 0.000 0.436 58 F N 1.028 121.035 119.950 0.096 0.000 2.480 58 F HA 0.680 5.255 4.527 0.080 0.000 0.329 58 F C -1.760 174.118 175.800 0.130 0.000 1.091 58 F CA -0.999 57.053 58.000 0.086 0.000 0.972 58 F CB 0.999 40.023 39.000 0.041 0.000 1.150 58 F HN 0.461 nan 8.300 nan 0.000 0.467 59 F N 5.529 124.803 119.950 -1.127 0.000 2.539 59 F HA 0.363 4.939 4.527 0.080 0.000 0.318 59 F C -0.557 174.494 175.800 -1.249 0.000 1.135 59 F CA -0.577 56.850 58.000 -0.956 0.000 0.915 59 F CB 1.457 40.164 39.000 -0.488 0.000 1.176 59 F HN 0.589 nan 8.300 nan 0.000 0.440 60 Q N 5.036 124.047 119.800 -1.315 0.000 2.286 60 Q HA 0.249 4.637 4.340 0.081 0.000 0.267 60 Q C -1.558 174.237 176.000 -0.343 0.000 1.028 60 Q CA 0.307 55.740 55.803 -0.617 0.000 0.901 60 Q CB 0.328 28.895 28.738 -0.285 0.000 1.183 60 Q HN 0.779 nan 8.270 nan 0.000 0.392 61 H N 1.993 120.926 119.070 -0.227 0.000 3.123 61 H HA 0.199 4.803 4.556 0.080 0.000 0.346 61 H C -2.053 173.199 175.328 -0.127 0.000 1.138 61 H CA -0.800 55.162 56.048 -0.144 0.000 1.273 61 H CB 1.352 31.051 29.762 -0.104 0.000 1.926 61 H HN 0.666 nan 8.280 nan 0.000 0.524 62 D N 2.485 122.488 120.400 -0.661 0.000 2.256 62 D HA 0.122 4.811 4.640 0.081 0.000 0.240 62 D C 0.616 176.411 176.300 -0.841 0.000 1.062 62 D CA 0.066 53.758 54.000 -0.513 0.000 0.832 62 D CB 1.459 42.105 40.800 -0.256 0.000 1.135 62 D HN 0.637 nan 8.370 nan 0.000 0.484 63 S N 1.738 117.183 115.700 -0.425 0.000 2.500 63 S HA -0.181 4.337 4.470 0.081 0.000 0.239 63 S C 1.721 176.512 174.600 0.318 0.000 0.989 63 S CA 1.005 59.168 58.200 -0.061 0.000 0.951 63 S CB -0.261 63.068 63.200 0.216 0.000 0.759 63 S HN 0.444 nan 8.310 nan 0.000 0.523 64 S N 0.672 116.458 115.700 0.144 0.000 2.562 64 S HA 0.034 4.552 4.470 0.081 0.000 0.221 64 S C 0.342 175.158 174.600 0.360 0.000 0.975 64 S CA 0.195 58.561 58.200 0.277 0.000 0.918 64 S CB -0.457 62.823 63.200 0.134 0.000 0.772 64 S HN 0.449 nan 8.310 nan 0.000 0.531 65 D N 2.065 122.587 120.400 0.204 0.000 2.411 65 D HA 0.201 4.889 4.640 0.081 0.000 0.225 65 D C 0.870 177.340 176.300 0.284 0.000 1.156 65 D CA -0.269 53.828 54.000 0.163 0.000 0.874 65 D CB 0.929 41.746 40.800 0.028 0.000 1.034 65 D HN 0.408 nan 8.370 nan 0.000 0.502 66 E N 2.662 122.874 120.200 0.021 0.000 2.058 66 E HA -0.220 4.179 4.350 0.081 0.000 0.194 66 E C 0.627 177.213 176.600 -0.024 0.000 0.997 66 E CA 1.198 57.399 56.400 -0.332 0.000 0.801 66 E CB 0.295 29.479 29.700 -0.861 0.000 0.746 66 E HN 0.484 nan 8.360 nan 0.000 0.450 67 D N -0.490 119.908 120.400 -0.003 0.000 2.144 67 D HA -0.112 4.577 4.640 0.081 0.000 0.199 67 D C 1.842 178.206 176.300 0.107 0.000 0.984 67 D CA 1.237 55.258 54.000 0.034 0.000 0.834 67 D CB -0.560 40.252 40.800 0.020 0.000 0.955 67 D HN 0.377 nan 8.370 nan 0.000 0.465 68 G N -0.293 108.617 108.800 0.183 0.000 2.448 68 G HA2 -0.242 3.766 3.960 0.081 0.000 0.219 68 G HA3 -0.242 3.766 3.960 0.081 0.000 0.219 68 G C 1.464 176.362 174.900 -0.004 0.000 1.127 68 G CA 0.227 45.456 45.100 0.214 0.000 0.766 68 G HN 0.281 nan 8.290 nan 0.000 0.552 69 W N 1.151 122.476 121.300 0.042 0.000 2.363 69 W HA -0.041 4.668 4.660 0.081 0.000 0.296 69 W C 2.986 179.476 176.519 -0.048 0.000 1.212 69 W CA 1.663 58.964 57.345 -0.074 0.000 1.260 69 W CB -0.322 29.166 29.460 0.048 0.000 1.131 69 W HN 0.078 nan 8.180 nan 0.000 0.530 70 T N 0.078 114.733 114.554 0.167 0.000 2.737 70 T HA -0.196 4.202 4.350 0.081 0.000 0.265 70 T C 1.626 176.339 174.700 0.022 0.000 1.038 70 T CA 1.582 63.725 62.100 0.072 0.000 1.144 70 T CB -0.275 68.603 68.868 0.017 0.000 0.866 70 T HN 0.111 nan 8.240 nan 0.000 0.434 71 K N 0.581 120.972 120.400 -0.015 0.000 2.097 71 K HA -0.045 4.323 4.320 0.081 0.000 0.206 71 K C 2.223 178.595 176.600 -0.379 0.000 1.049 71 K CA 0.896 57.148 56.287 -0.059 0.000 0.933 71 K CB -0.404 32.165 32.500 0.115 0.000 0.717 71 K HN 0.146 nan 8.250 nan 0.000 0.442 72 L N 0.521 121.387 121.223 -0.596 0.000 2.012 72 L HA -0.144 4.245 4.340 0.081 0.000 0.210 72 L C 1.927 178.422 176.870 -0.625 0.000 1.073 72 L CA 1.723 55.900 54.840 -1.105 0.000 0.748 72 L CB -0.576 40.890 42.059 -0.988 0.000 0.891 72 L HN 0.010 nan 8.230 nan 0.000 0.431 73 F N 0.324 120.078 119.950 -0.326 0.000 2.146 73 F HA -0.185 4.389 4.527 0.079 0.000 0.298 73 F C 2.320 178.011 175.800 -0.181 0.000 1.096 73 F CA 1.767 59.659 58.000 -0.179 0.000 1.275 73 F CB -0.529 38.428 39.000 -0.071 0.000 1.008 73 F HN 0.199 nan 8.300 nan 0.000 0.480 74 D N -0.065 120.329 120.400 -0.010 0.000 2.117 74 D HA -0.154 4.534 4.640 0.081 0.000 0.197 74 D C 2.328 178.556 176.300 -0.120 0.000 0.987 74 D CA 1.401 55.374 54.000 -0.045 0.000 0.829 74 D CB -0.627 40.150 40.800 -0.038 0.000 0.961 74 D HN 0.253 nan 8.370 nan 0.000 0.460 75 A N 0.260 122.937 122.820 -0.238 0.000 1.930 75 A HA -0.138 4.230 4.320 0.081 0.000 0.217 75 A C 2.354 179.785 177.584 -0.256 0.000 1.175 75 A CA 1.918 53.804 52.037 -0.251 0.000 0.627 75 A CB -0.756 18.012 19.000 -0.386 0.000 0.815 75 A HN 0.207 nan 8.150 nan 0.000 0.443 76 T N -0.059 114.322 114.554 -0.288 0.000 2.812 76 T HA -0.092 4.306 4.350 0.081 0.000 0.264 76 T C 1.728 176.364 174.700 -0.107 0.000 1.042 76 T CA 1.482 63.466 62.100 -0.194 0.000 1.140 76 T CB -0.224 68.514 68.868 -0.217 0.000 0.870 76 T HN 0.646 nan 8.240 nan 0.000 0.445 77 E N 0.977 121.130 120.200 -0.079 0.000 2.110 77 E HA -0.157 4.241 4.350 0.081 0.000 0.193 77 E C 2.209 178.776 176.600 -0.054 0.000 0.988 77 E CA 0.948 57.334 56.400 -0.023 0.000 0.804 77 E CB -0.096 29.608 29.700 0.006 0.000 0.745 77 E HN 0.417 nan 8.360 nan 0.000 0.458 78 K N 0.624 120.966 120.400 -0.097 0.000 2.148 78 K HA -0.080 4.288 4.320 0.081 0.000 0.204 78 K C 1.968 178.469 176.600 -0.167 0.000 1.050 78 K CA 1.091 57.315 56.287 -0.105 0.000 0.942 78 K CB 0.027 32.469 32.500 -0.096 0.000 0.724 78 K HN 0.078 nan 8.250 nan 0.000 0.446 79 A N -0.354 122.284 122.820 -0.303 0.000 1.935 79 A HA 0.105 4.473 4.320 0.081 0.000 0.214 79 A C 1.438 178.689 177.584 -0.555 0.000 1.178 79 A CA 0.729 52.422 52.037 -0.574 0.000 0.640 79 A CB -0.146 18.242 19.000 -1.021 0.000 0.825 79 A HN 0.367 nan 8.150 nan 0.000 0.447 80 F N -1.874 118.057 119.950 -0.032 0.000 2.834 80 F HA 0.448 5.023 4.527 0.081 0.000 0.332 80 F C 1.251 177.037 175.800 -0.023 0.000 1.056 80 F CA 0.364 58.349 58.000 -0.026 0.000 1.178 80 F CB 0.911 39.892 39.000 -0.032 0.000 1.037 80 F HN 0.496 nan 8.300 nan 0.000 0.580 81 G N 0.745 109.618 108.800 0.122 0.000 2.498 81 G HA2 -0.089 3.920 3.960 0.081 0.000 0.651 81 G HA3 -0.089 3.920 3.960 0.081 0.000 0.651 81 G C -3.056 171.886 174.900 0.070 0.000 1.284 81 G CA -1.523 43.621 45.100 0.074 0.000 0.950 81 G HN -0.191 nan 8.290 nan 0.000 0.511 82 P HA 0.328 nan 4.420 nan 0.000 0.264 82 P C 0.380 177.714 177.300 0.058 0.000 1.183 82 P CA -0.255 62.877 63.100 0.053 0.000 0.763 82 P CB 0.721 32.442 31.700 0.036 0.000 0.807 83 V N 3.264 123.225 119.914 0.078 0.000 2.555 83 V HA 0.076 4.244 4.120 0.081 0.000 0.286 83 V C 1.445 177.584 176.094 0.075 0.000 1.044 83 V CA 0.906 63.242 62.300 0.061 0.000 1.026 83 V CB 0.789 32.638 31.823 0.044 0.000 0.981 83 V HN 0.738 nan 8.190 nan 0.000 0.480 84 S N 2.045 117.769 115.700 0.040 0.000 2.520 84 S HA 0.186 4.704 4.470 0.081 0.000 0.219 84 S C 0.546 175.168 174.600 0.037 0.000 1.028 84 S CA -0.090 58.128 58.200 0.030 0.000 0.921 84 S CB 0.533 63.730 63.200 -0.005 0.000 0.844 84 S HN 0.674 nan 8.310 nan 0.000 0.495 85 T N 2.444 117.027 114.554 0.048 0.000 3.032 85 T HA 0.641 5.039 4.350 0.081 0.000 0.312 85 T C -1.913 172.848 174.700 0.103 0.000 1.078 85 T CA -0.474 61.669 62.100 0.072 0.000 1.028 85 T CB 1.935 70.840 68.868 0.061 0.000 1.091 85 T HN 0.235 nan 8.240 nan 0.000 0.457 86 L N 3.657 124.957 121.223 0.128 0.000 2.409 86 L HA 0.777 5.165 4.340 0.081 0.000 0.272 86 L C -1.422 175.530 176.870 0.137 0.000 0.980 86 L CA -0.647 54.279 54.840 0.143 0.000 0.826 86 L CB 1.773 43.957 42.059 0.208 0.000 1.268 86 L HN 0.505 nan 8.230 nan 0.000 0.407 87 V N 5.030 125.014 119.914 0.116 0.000 2.313 87 V HA 0.447 4.615 4.120 0.081 0.000 0.278 87 V C -0.046 176.109 176.094 0.101 0.000 1.017 87 V CA -0.654 61.695 62.300 0.080 0.000 0.823 87 V CB 1.064 32.885 31.823 -0.003 0.000 1.010 87 V HN 0.706 nan 8.190 nan 0.000 0.443 88 N N 4.707 123.477 118.700 0.117 0.000 2.663 88 N HA 0.117 4.906 4.740 0.081 0.000 0.250 88 N C 0.850 176.414 175.510 0.089 0.000 1.129 88 N CA 0.115 53.257 53.050 0.152 0.000 0.995 88 N CB 0.553 39.122 38.487 0.136 0.000 1.324 88 N HN 0.731 nan 8.380 nan 0.000 0.512 89 N N 0.994 119.741 118.700 0.078 0.000 2.348 89 N HA 0.014 4.802 4.740 0.081 0.000 0.183 89 N C 0.125 175.666 175.510 0.052 0.000 1.094 89 N CA -0.141 52.934 53.050 0.042 0.000 0.885 89 N CB 0.540 39.032 38.487 0.010 0.000 1.065 89 N HN 0.300 nan 8.380 nan 0.000 0.472 90 A N 0.541 123.404 122.820 0.072 0.000 2.511 90 A HA 0.525 4.894 4.320 0.081 0.000 0.242 90 A C 0.461 178.083 177.584 0.064 0.000 1.069 90 A CA 0.570 52.645 52.037 0.064 0.000 0.763 90 A CB 0.052 19.091 19.000 0.065 0.000 1.001 90 A HN 0.389 nan 8.150 nan 0.000 0.498 91 G N 0.320 109.159 108.800 0.064 0.000 2.632 91 G HA2 0.594 4.602 3.960 0.081 0.000 0.292 91 G HA3 0.594 4.602 3.960 0.081 0.000 0.292 91 G C -0.934 174.026 174.900 0.099 0.000 1.465 91 G CA -0.073 45.076 45.100 0.081 0.000 0.824 91 G HN 1.591 nan 8.290 nan 0.000 0.509 92 I N -1.906 118.738 120.570 0.122 0.000 3.042 92 I HA 0.985 5.203 4.170 0.081 0.000 0.310 92 I C -0.173 176.042 176.117 0.163 0.000 1.117 92 I CA -1.481 59.882 61.300 0.104 0.000 1.003 92 I CB 2.440 40.475 38.000 0.059 0.000 1.228 92 I HN 0.953 nan 8.210 nan 0.000 0.443 93 A N 3.188 126.040 122.820 0.053 0.000 2.435 93 A HA 0.864 5.232 4.320 0.081 0.000 0.304 93 A C -1.178 176.398 177.584 -0.014 0.000 1.064 93 A CA -0.688 51.328 52.037 -0.034 0.000 0.727 93 A CB 1.872 20.670 19.000 -0.336 0.000 1.284 93 A HN 0.588 nan 8.150 nan 0.000 0.415 94 V N 1.686 121.607 119.914 0.013 0.000 2.555 94 V HA 0.353 4.521 4.120 0.081 0.000 0.302 94 V C -0.186 175.914 176.094 0.011 0.000 1.038 94 V CA -0.720 61.596 62.300 0.026 0.000 0.887 94 V CB 1.914 33.778 31.823 0.068 0.000 0.991 94 V HN 0.887 nan 8.190 nan 0.000 0.434 95 N N 4.429 123.132 118.700 0.005 0.000 3.229 95 N HA 0.279 5.068 4.740 0.081 0.000 0.275 95 N C -0.698 174.829 175.510 0.028 0.000 1.225 95 N CA -0.107 52.946 53.050 0.004 0.000 1.119 95 N CB -0.018 38.462 38.487 -0.010 0.000 1.392 95 N HN 0.522 nan 8.380 nan 0.000 0.520 96 K N 0.049 120.479 120.400 0.050 0.000 2.502 96 K HA 0.321 4.690 4.320 0.081 0.000 0.257 96 K C -0.412 176.232 176.600 0.074 0.000 0.938 96 K CA -0.674 55.649 56.287 0.059 0.000 0.819 96 K CB 1.534 34.076 32.500 0.070 0.000 1.333 96 K HN 0.394 nan 8.250 nan 0.000 0.434 97 S N -0.355 115.382 115.700 0.062 0.000 2.600 97 S HA 0.126 4.644 4.470 0.081 0.000 0.265 97 S C 1.515 176.156 174.600 0.069 0.000 1.325 97 S CA -0.701 57.537 58.200 0.065 0.000 1.002 97 S CB 0.774 64.002 63.200 0.046 0.000 0.921 97 S HN 0.275 nan 8.310 nan 0.000 0.554 98 V N 1.335 121.290 119.914 0.068 0.000 2.324 98 V HA -0.214 3.954 4.120 0.081 0.000 0.250 98 V C 2.792 178.891 176.094 0.008 0.000 1.060 98 V CA 2.453 64.781 62.300 0.048 0.000 1.042 98 V CB -1.250 30.590 31.823 0.028 0.000 0.650 98 V HN 1.062 nan 8.190 nan 0.000 0.450 99 E N 0.138 120.343 120.200 0.009 0.000 2.118 99 E HA -0.255 4.143 4.350 0.081 0.000 0.195 99 E C 1.788 178.388 176.600 0.000 0.000 0.992 99 E CA 1.624 58.022 56.400 -0.004 0.000 0.804 99 E CB -0.029 29.673 29.700 0.003 0.000 0.741 99 E HN 0.735 nan 8.360 nan 0.000 0.458 100 E N 0.007 120.218 120.200 0.018 0.000 2.465 100 E HA 0.069 4.467 4.350 0.081 0.000 0.195 100 E C -0.511 176.110 176.600 0.036 0.000 1.028 100 E CA -0.137 56.276 56.400 0.022 0.000 0.899 100 E CB 0.868 30.583 29.700 0.026 0.000 1.032 100 E HN 0.016 nan 8.360 nan 0.000 0.468 101 T N 2.225 116.805 114.554 0.044 0.000 2.794 101 T HA 0.099 4.497 4.350 0.081 0.000 0.296 101 T C 0.448 175.184 174.700 0.059 0.000 0.949 101 T CA -0.273 61.875 62.100 0.080 0.000 1.101 101 T CB 1.011 69.963 68.868 0.140 0.000 0.905 101 T HN 0.161 nan 8.240 nan 0.000 0.516 102 T N 1.065 115.665 114.554 0.077 0.000 2.868 102 T HA 0.153 4.552 4.350 0.081 0.000 0.292 102 T C 1.620 176.383 174.700 0.104 0.000 1.028 102 T CA -0.634 61.505 62.100 0.064 0.000 1.059 102 T CB 0.771 69.675 68.868 0.060 0.000 0.991 102 T HN 0.421 nan 8.240 nan 0.000 0.531 103 T N 1.677 116.275 114.554 0.074 0.000 2.746 103 T HA -0.032 4.367 4.350 0.081 0.000 0.267 103 T C 2.392 177.202 174.700 0.183 0.000 1.039 103 T CA 1.360 63.529 62.100 0.115 0.000 1.142 103 T CB -0.808 68.093 68.868 0.055 0.000 0.866 103 T HN 0.814 nan 8.240 nan 0.000 0.444 104 A N 1.634 124.527 122.820 0.121 0.000 1.883 104 A HA -0.181 4.187 4.320 0.081 0.000 0.217 104 A C 2.192 179.849 177.584 0.122 0.000 1.186 104 A CA 1.842 53.943 52.037 0.108 0.000 0.624 104 A CB -0.591 18.453 19.000 0.073 0.000 0.822 104 A HN 0.577 nan 8.150 nan 0.000 0.444 105 E N -1.268 119.012 120.200 0.134 0.000 2.077 105 E HA -0.202 4.196 4.350 0.081 0.000 0.193 105 E C 1.863 178.566 176.600 0.172 0.000 0.989 105 E CA 1.063 57.541 56.400 0.131 0.000 0.800 105 E CB -0.300 29.476 29.700 0.126 0.000 0.746 105 E HN 0.846 nan 8.360 nan 0.000 0.452 106 W N 2.182 123.498 121.300 0.026 0.000 2.317 106 W HA -0.255 4.451 4.660 0.077 0.000 0.318 106 W C 1.874 178.405 176.519 0.021 0.000 1.227 106 W CA 1.569 58.928 57.345 0.024 0.000 1.269 106 W CB -0.182 29.288 29.460 0.017 0.000 1.155 106 W HN -0.002 nan 8.180 nan 0.000 0.484 107 R N 0.110 120.692 120.500 0.136 0.000 2.081 107 R HA -0.182 4.206 4.340 0.081 0.000 0.235 107 R C 2.122 178.398 176.300 -0.039 0.000 1.131 107 R CA 1.716 57.823 56.100 0.011 0.000 0.960 107 R CB -0.632 29.734 30.300 0.109 0.000 0.856 107 R HN -0.029 nan 8.270 nan 0.000 0.436 108 K N 1.634 122.037 120.400 0.005 0.000 2.057 108 K HA -0.088 4.280 4.320 0.081 0.000 0.206 108 K C 1.906 178.487 176.600 -0.032 0.000 1.050 108 K CA 1.095 57.383 56.287 0.001 0.000 0.935 108 K CB -0.466 32.050 32.500 0.026 0.000 0.715 108 K HN 0.138 nan 8.250 nan 0.000 0.439 109 L N 0.063 121.253 121.223 -0.054 0.000 2.056 109 L HA -0.056 4.332 4.340 0.081 0.000 0.207 109 L C 2.078 178.856 176.870 -0.154 0.000 1.078 109 L CA 1.221 56.019 54.840 -0.071 0.000 0.749 109 L CB -0.152 41.876 42.059 -0.051 0.000 0.901 109 L HN 0.206 nan 8.230 nan 0.000 0.433 110 L N -0.558 120.496 121.223 -0.281 0.000 2.141 110 L HA -0.144 4.245 4.340 0.081 0.000 0.209 110 L C 2.757 179.513 176.870 -0.191 0.000 1.094 110 L CA 0.843 55.490 54.840 -0.321 0.000 0.763 110 L CB -0.664 41.092 42.059 -0.505 0.000 0.908 110 L HN 0.358 nan 8.230 nan 0.000 0.437 111 A N -0.376 122.372 122.820 -0.119 0.000 1.908 111 A HA -0.158 4.210 4.320 0.081 0.000 0.218 111 A C 2.255 179.827 177.584 -0.020 0.000 1.181 111 A CA 2.028 54.038 52.037 -0.045 0.000 0.627 111 A CB -0.633 18.373 19.000 0.011 0.000 0.818 111 A HN 0.216 nan 8.150 nan 0.000 0.445 112 V N 0.130 120.032 119.914 -0.020 0.000 2.379 112 V HA -0.120 4.048 4.120 0.081 0.000 0.243 112 V C 2.039 178.131 176.094 -0.004 0.000 1.035 112 V CA 1.901 64.209 62.300 0.013 0.000 1.035 112 V CB -0.898 30.935 31.823 0.017 0.000 0.673 112 V HN 0.499 nan 8.190 nan 0.000 0.457 113 N N -0.308 118.360 118.700 -0.054 0.000 2.354 113 N HA -0.010 4.779 4.740 0.081 0.000 0.179 113 N C 1.284 176.724 175.510 -0.117 0.000 1.021 113 N CA 0.864 53.864 53.050 -0.083 0.000 0.887 113 N CB 0.179 38.587 38.487 -0.131 0.000 0.974 113 N HN 0.385 nan 8.380 nan 0.000 0.437 114 L N -0.203 120.931 121.223 -0.148 0.000 2.614 114 L HA 0.269 4.657 4.340 0.081 0.000 0.185 114 L C 0.992 177.748 176.870 -0.189 0.000 1.098 114 L CA 1.120 55.858 54.840 -0.170 0.000 0.852 114 L CB -0.647 41.283 42.059 -0.216 0.000 1.213 114 L HN -0.198 nan 8.230 nan 0.000 0.491 115 D N 0.346 120.595 120.400 -0.252 0.000 2.116 115 D HA -0.156 4.533 4.640 0.081 0.000 0.193 115 D C 2.030 177.977 176.300 -0.589 0.000 0.998 115 D CA 1.678 55.388 54.000 -0.482 0.000 0.836 115 D CB -0.644 39.891 40.800 -0.442 0.000 0.951 115 D HN 0.519 nan 8.370 nan 0.000 0.449 116 G N 0.572 109.267 108.800 -0.175 0.000 2.469 116 G HA2 -0.239 3.770 3.960 0.081 0.000 0.219 116 G HA3 -0.239 3.770 3.960 0.081 0.000 0.219 116 G C 1.844 176.788 174.900 0.072 0.000 1.150 116 G CA 0.988 46.175 45.100 0.146 0.000 0.763 116 G HN 0.280 nan 8.290 nan 0.000 0.561 117 V N 0.296 120.202 119.914 -0.014 0.000 2.453 117 V HA -0.049 4.120 4.120 0.081 0.000 0.247 117 V C 2.279 178.309 176.094 -0.106 0.000 1.048 117 V CA 1.539 63.823 62.300 -0.027 0.000 1.049 117 V CB -0.565 31.247 31.823 -0.018 0.000 0.672 117 V HN 0.394 nan 8.190 nan 0.000 0.457 118 F N 0.902 120.680 119.950 -0.287 0.000 2.102 118 F HA -0.170 4.405 4.527 0.080 0.000 0.298 118 F C 2.076 177.717 175.800 -0.265 0.000 1.105 118 F CA 1.485 59.314 58.000 -0.284 0.000 1.239 118 F CB -0.633 38.160 39.000 -0.344 0.000 0.991 118 F HN 0.154 nan 8.300 nan 0.000 0.474 119 F N 0.317 119.927 119.950 -0.567 0.000 2.134 119 F HA -0.114 4.463 4.527 0.083 0.000 0.299 119 F C 2.685 177.751 175.800 -1.222 0.000 1.097 119 F CA 0.665 58.133 58.000 -0.887 0.000 1.264 119 F CB -1.089 37.524 39.000 -0.646 0.000 1.001 119 F HN 0.132 nan 8.300 nan 0.000 0.479 120 G N -0.633 107.402 108.800 -1.276 0.000 2.403 120 G HA2 -0.162 3.846 3.960 0.081 0.000 0.216 120 G HA3 -0.162 3.846 3.960 0.081 0.000 0.216 120 G C 1.603 176.159 174.900 -0.573 0.000 1.154 120 G CA 1.214 45.418 45.100 -1.493 0.000 0.784 120 G HN 0.216 nan 8.290 nan 0.000 0.538 121 T N 0.222 114.543 114.554 -0.387 0.000 2.737 121 T HA -0.074 4.324 4.350 0.081 0.000 0.265 121 T C 2.309 176.857 174.700 -0.254 0.000 1.038 121 T CA 1.228 63.201 62.100 -0.212 0.000 1.144 121 T CB -0.096 68.706 68.868 -0.109 0.000 0.866 121 T HN 0.295 nan 8.240 nan 0.000 0.434 122 R N 0.362 120.622 120.500 -0.399 0.000 2.080 122 R HA -0.081 4.307 4.340 0.081 0.000 0.236 122 R C 2.397 178.485 176.300 -0.355 0.000 1.137 122 R CA 1.366 57.236 56.100 -0.384 0.000 0.943 122 R CB -0.523 29.399 30.300 -0.630 0.000 0.846 122 R HN 0.272 nan 8.270 nan 0.000 0.431 123 L N 0.576 121.522 121.223 -0.461 0.000 2.093 123 L HA 0.043 4.431 4.340 0.081 0.000 0.208 123 L C 2.167 178.683 176.870 -0.590 0.000 1.085 123 L CA 2.255 56.778 54.840 -0.528 0.000 0.755 123 L CB -0.995 40.697 42.059 -0.613 0.000 0.904 123 L HN 0.329 nan 8.230 nan 0.000 0.435 124 G N -0.121 108.420 108.800 -0.433 0.000 2.446 124 G HA2 -0.274 3.735 3.960 0.081 0.000 0.217 124 G HA3 -0.274 3.735 3.960 0.081 0.000 0.217 124 G C 1.648 176.461 174.900 -0.145 0.000 1.168 124 G CA 1.254 46.245 45.100 -0.183 0.000 0.771 124 G HN 0.471 nan 8.290 nan 0.000 0.551 125 I N 0.305 120.792 120.570 -0.140 0.000 2.163 125 I HA -0.260 3.959 4.170 0.081 0.000 0.243 125 I C 3.070 179.070 176.117 -0.196 0.000 1.085 125 I CA 1.459 62.697 61.300 -0.103 0.000 1.347 125 I CB -0.357 37.625 38.000 -0.030 0.000 1.044 125 I HN 0.243 nan 8.210 nan 0.000 0.408 126 Q N 0.124 119.788 119.800 -0.227 0.000 2.096 126 Q HA -0.184 4.204 4.340 0.081 0.000 0.204 126 Q C 2.318 178.176 176.000 -0.235 0.000 0.982 126 Q CA 1.323 56.982 55.803 -0.240 0.000 0.850 126 Q CB -0.087 28.511 28.738 -0.232 0.000 0.901 126 Q HN 0.401 nan 8.270 nan 0.000 0.422 127 R N -0.482 119.865 120.500 -0.255 0.000 2.210 127 R HA 0.127 4.516 4.340 0.081 0.000 0.203 127 R C 1.728 177.980 176.300 -0.080 0.000 1.010 127 R CA 0.728 56.722 56.100 -0.176 0.000 1.008 127 R CB 0.168 30.329 30.300 -0.231 0.000 0.923 127 R HN 0.375 nan 8.270 nan 0.000 0.469 128 M N 0.854 120.408 119.600 -0.078 0.000 2.461 128 M HA 0.063 4.591 4.480 0.081 0.000 0.255 128 M C 0.398 176.652 176.300 -0.076 0.000 1.137 128 M CA 0.154 55.437 55.300 -0.028 0.000 1.086 128 M CB 0.383 33.001 32.600 0.030 0.000 1.356 128 M HN -0.100 nan 8.290 nan 0.000 0.487 129 K N 1.231 121.524 120.400 -0.178 0.000 2.355 129 K HA 0.112 4.480 4.320 0.081 0.000 0.270 129 K C -0.384 176.107 176.600 -0.183 0.000 1.003 129 K CA 0.199 56.328 56.287 -0.263 0.000 0.957 129 K CB -0.025 32.020 32.500 -0.758 0.000 0.939 129 K HN 0.265 nan 8.250 nan 0.000 0.482 130 N N 0.955 119.601 118.700 -0.089 0.000 2.741 130 N HA -0.183 4.605 4.740 0.081 0.000 0.250 130 N C -0.717 174.775 175.510 -0.030 0.000 1.115 130 N CA 0.896 53.923 53.050 -0.039 0.000 0.724 130 N CB -0.613 37.836 38.487 -0.063 0.000 1.090 130 N HN 0.673 nan 8.380 nan 0.000 0.558 131 K N -0.236 120.150 120.400 -0.023 0.000 2.413 131 K HA 0.211 4.580 4.320 0.081 0.000 0.204 131 K C 1.141 177.739 176.600 -0.003 0.000 1.041 131 K CA 0.452 56.730 56.287 -0.014 0.000 1.082 131 K CB 0.934 33.424 32.500 -0.017 0.000 0.871 131 K HN 0.315 nan 8.250 nan 0.000 0.535 132 G N 2.046 110.848 108.800 0.004 0.000 2.249 132 G HA2 -0.270 3.738 3.960 0.081 0.000 0.273 132 G HA3 -0.270 3.738 3.960 0.081 0.000 0.273 132 G C 0.532 175.434 174.900 0.003 0.000 1.036 132 G CA 0.223 45.328 45.100 0.007 0.000 0.824 132 G HN 0.294 nan 8.290 nan 0.000 0.504 133 L N -0.187 121.038 121.223 0.003 0.000 2.509 133 L HA 0.329 4.718 4.340 0.081 0.000 0.222 133 L C 2.095 178.961 176.870 -0.007 0.000 1.123 133 L CA 0.539 55.378 54.840 -0.001 0.000 0.856 133 L CB -0.128 41.933 42.059 0.005 0.000 0.985 133 L HN 0.928 nan 8.230 nan 0.000 0.456 134 G N 1.367 110.167 108.800 -0.001 0.000 2.333 134 G HA2 -0.227 3.782 3.960 0.081 0.000 0.296 134 G HA3 -0.227 3.782 3.960 0.081 0.000 0.296 134 G C 0.305 175.199 174.900 -0.011 0.000 1.059 134 G CA 0.141 45.237 45.100 -0.007 0.000 1.050 134 G HN 0.486 nan 8.290 nan 0.000 0.508 135 A N -0.367 122.457 122.820 0.007 0.000 2.407 135 A HA 0.828 5.197 4.320 0.081 0.000 0.248 135 A C 0.785 178.378 177.584 0.015 0.000 1.082 135 A CA 0.782 52.828 52.037 0.015 0.000 0.785 135 A CB 1.167 20.185 19.000 0.030 0.000 1.020 135 A HN 1.880 nan 8.150 nan 0.000 0.489 136 S N 1.050 116.762 115.700 0.020 0.000 2.572 136 S HA 0.589 5.107 4.470 0.081 0.000 0.274 136 S C -1.098 173.532 174.600 0.049 0.000 1.150 136 S CA -0.537 57.674 58.200 0.018 0.000 0.944 136 S CB 0.412 63.600 63.200 -0.020 0.000 1.071 136 S HN 0.551 nan 8.310 nan 0.000 0.479 137 I N 5.189 125.791 120.570 0.053 0.000 2.362 137 I HA 0.479 4.697 4.170 0.081 0.000 0.289 137 I C -0.749 175.405 176.117 0.063 0.000 0.994 137 I CA -0.629 60.712 61.300 0.068 0.000 1.158 137 I CB 1.563 39.598 38.000 0.059 0.000 1.315 137 I HN 0.554 nan 8.210 nan 0.000 0.451 138 I N 6.427 127.042 120.570 0.074 0.000 2.354 138 I HA 0.286 4.505 4.170 0.081 0.000 0.286 138 I C -0.493 175.658 176.117 0.056 0.000 1.007 138 I CA -0.505 60.835 61.300 0.067 0.000 1.167 138 I CB 0.895 38.941 38.000 0.078 0.000 1.320 138 I HN 0.484 nan 8.210 nan 0.000 0.458 139 N N 7.390 126.114 118.700 0.041 0.000 2.419 139 N HA 0.388 5.176 4.740 0.081 0.000 0.277 139 N C -0.533 174.960 175.510 -0.029 0.000 1.006 139 N CA -0.551 52.507 53.050 0.012 0.000 0.923 139 N CB 1.594 40.082 38.487 0.002 0.000 1.140 139 N HN 0.383 nan 8.380 nan 0.000 0.488 140 M N 1.244 120.825 119.600 -0.033 0.000 2.156 140 M HA 0.140 4.668 4.480 0.081 0.000 0.345 140 M C 1.027 177.244 176.300 -0.138 0.000 1.398 140 M CA 0.182 55.442 55.300 -0.067 0.000 1.148 140 M CB 0.146 32.733 32.600 -0.021 0.000 1.663 140 M HN 0.452 nan 8.290 nan 0.000 0.464 141 S N 2.541 118.076 115.700 -0.276 0.000 3.006 141 S HA 0.714 5.233 4.470 0.081 0.000 0.225 141 S C -0.050 174.421 174.600 -0.215 0.000 1.097 141 S CA -0.197 57.800 58.200 -0.338 0.000 1.260 141 S CB 1.230 64.079 63.200 -0.586 0.000 1.085 141 S HN 0.765 nan 8.310 nan 0.000 0.568 142 S N -1.576 114.063 115.700 -0.102 0.000 2.611 142 S HA 0.261 4.779 4.470 0.081 0.000 0.270 142 S C 0.728 175.507 174.600 0.298 0.000 1.131 142 S CA -0.080 58.179 58.200 0.098 0.000 0.826 142 S CB 0.021 63.285 63.200 0.106 0.000 1.095 142 S HN 0.855 nan 8.310 nan 0.000 0.461 143 I N 0.468 121.136 120.570 0.163 0.000 2.530 143 I HA 0.018 4.237 4.170 0.081 0.000 0.257 143 I C 1.441 177.652 176.117 0.157 0.000 1.179 143 I CA 1.299 62.666 61.300 0.112 0.000 1.440 143 I CB -0.331 37.510 38.000 -0.265 0.000 1.087 143 I HN 0.477 nan 8.210 nan 0.000 0.440 144 E N 1.841 122.120 120.200 0.132 0.000 2.516 144 E HA 0.017 4.415 4.350 0.081 0.000 0.199 144 E C 1.981 178.648 176.600 0.111 0.000 1.069 144 E CA 0.874 57.365 56.400 0.151 0.000 0.876 144 E CB 0.014 29.884 29.700 0.283 0.000 0.843 144 E HN 0.732 nan 8.360 nan 0.000 0.530 145 G N -1.162 107.723 108.800 0.142 0.000 3.088 145 G HA2 0.043 4.051 3.960 0.081 0.000 0.217 145 G HA3 0.043 4.051 3.960 0.081 0.000 0.217 145 G C 0.983 175.826 174.900 -0.094 0.000 1.159 145 G CA -0.219 44.900 45.100 0.031 0.000 0.760 145 G HN 0.118 nan 8.290 nan 0.000 0.550 146 F N -0.130 119.844 119.950 0.040 0.000 2.557 146 F HA 0.297 4.796 4.527 -0.045 0.000 0.278 146 F C 0.851 176.667 175.800 0.025 0.000 1.051 146 F CA 0.067 58.068 58.000 0.000 0.000 1.357 146 F CB 0.806 39.783 39.000 -0.038 0.000 1.104 146 F HN 0.011 nan 8.300 nan 0.000 0.654 147 V N -1.906 118.155 119.914 0.246 0.000 3.001 147 V HA 0.898 5.066 4.120 0.081 0.000 0.314 147 V C 0.146 176.332 176.094 0.153 0.000 1.099 147 V CA -1.041 61.370 62.300 0.185 0.000 0.989 147 V CB 0.840 32.793 31.823 0.216 0.000 1.040 147 V HN 0.089 nan 8.190 nan 0.000 0.434 148 G N 0.386 109.267 108.800 0.134 0.000 2.537 148 G HA2 0.511 4.519 3.960 0.081 0.000 0.273 148 G HA3 0.511 4.519 3.960 0.081 0.000 0.273 148 G C -1.118 173.871 174.900 0.147 0.000 1.189 148 G CA -0.064 45.112 45.100 0.127 0.000 0.881 148 G HN 0.964 nan 8.290 nan 0.000 0.535 149 D N 0.518 121.003 120.400 0.143 0.000 2.863 149 D HA 0.271 4.959 4.640 0.081 0.000 0.245 149 D C -1.658 174.712 176.300 0.116 0.000 1.211 149 D CA -1.624 52.463 54.000 0.145 0.000 0.888 149 D CB 2.812 43.707 40.800 0.158 0.000 1.483 149 D HN 0.100 nan 8.370 nan 0.000 0.533 150 P HA -0.038 nan 4.420 nan 0.000 0.222 150 P C 0.639 177.984 177.300 0.075 0.000 1.147 150 P CA 0.513 63.660 63.100 0.079 0.000 0.790 150 P CB 0.460 32.199 31.700 0.065 0.000 0.780 151 S N -0.794 114.952 115.700 0.077 0.000 2.575 151 S HA 0.299 4.818 4.470 0.081 0.000 0.237 151 S C 0.800 175.441 174.600 0.069 0.000 0.975 151 S CA -0.225 58.014 58.200 0.064 0.000 0.960 151 S CB -0.141 63.087 63.200 0.047 0.000 0.822 151 S HN 0.104 nan 8.310 nan 0.000 0.472 152 L N 0.762 122.044 121.223 0.099 0.000 3.193 152 L HA 0.362 4.750 4.340 0.081 0.000 0.305 152 L C 1.740 178.722 176.870 0.186 0.000 1.299 152 L CA -0.420 54.497 54.840 0.128 0.000 0.904 152 L CB 0.159 42.295 42.059 0.129 0.000 1.331 152 L HN 0.331 nan 8.230 nan 0.000 0.588 153 G N 0.736 109.637 108.800 0.167 0.000 2.514 153 G HA2 -0.330 3.679 3.960 0.081 0.000 0.217 153 G HA3 -0.330 3.679 3.960 0.081 0.000 0.217 153 G C 1.616 176.671 174.900 0.258 0.000 1.198 153 G CA 1.237 46.453 45.100 0.194 0.000 0.780 153 G HN 0.498 nan 8.290 nan 0.000 0.565 154 A N -0.365 122.631 122.820 0.292 0.000 1.877 154 A HA -0.034 4.334 4.320 0.081 0.000 0.216 154 A C 2.255 179.894 177.584 0.091 0.000 1.186 154 A CA 1.819 53.998 52.037 0.237 0.000 0.620 154 A CB -0.770 18.353 19.000 0.205 0.000 0.822 154 A HN 0.471 nan 8.150 nan 0.000 0.443 155 Y N 1.140 121.450 120.300 0.017 0.000 2.114 155 Y HA -0.305 4.294 4.550 0.081 0.000 0.282 155 Y C 2.208 178.110 175.900 0.004 0.000 1.165 155 Y CA 2.241 60.338 58.100 -0.004 0.000 1.148 155 Y CB -0.683 37.789 38.460 0.021 0.000 0.972 155 Y HN 0.488 nan 8.280 nan 0.000 0.504 156 N N -0.362 118.439 118.700 0.170 0.000 2.036 156 N HA -0.289 4.499 4.740 0.081 0.000 0.195 156 N C 2.022 177.530 175.510 -0.003 0.000 1.037 156 N CA 1.468 54.567 53.050 0.083 0.000 0.855 156 N CB -0.477 38.087 38.487 0.129 0.000 1.033 156 N HN 0.479 nan 8.380 nan 0.000 0.423 157 A N 0.771 123.610 122.820 0.032 0.000 1.873 157 A HA -0.251 4.117 4.320 0.081 0.000 0.218 157 A C 2.321 179.838 177.584 -0.112 0.000 1.193 157 A CA 2.379 54.420 52.037 0.006 0.000 0.629 157 A CB -1.137 17.918 19.000 0.091 0.000 0.826 157 A HN 0.482 nan 8.150 nan 0.000 0.447 158 S N -0.568 115.013 115.700 -0.199 0.000 2.368 158 S HA -0.160 4.359 4.470 0.081 0.000 0.225 158 S C 1.832 176.288 174.600 -0.239 0.000 1.030 158 S CA 1.450 59.501 58.200 -0.249 0.000 0.999 158 S CB -0.250 62.774 63.200 -0.293 0.000 0.844 158 S HN 0.460 nan 8.310 nan 0.000 0.459 159 K N 1.366 121.596 120.400 -0.284 0.000 2.167 159 K HA 0.166 4.534 4.320 0.081 0.000 0.203 159 K C 2.372 178.884 176.600 -0.146 0.000 1.052 159 K CA 1.105 57.240 56.287 -0.253 0.000 0.956 159 K CB -1.242 31.066 32.500 -0.320 0.000 0.735 159 K HN 0.534 nan 8.250 nan 0.000 0.451 160 G N 1.241 109.971 108.800 -0.117 0.000 2.408 160 G HA2 -0.194 3.814 3.960 0.081 0.000 0.217 160 G HA3 -0.194 3.814 3.960 0.081 0.000 0.217 160 G C 1.695 176.536 174.900 -0.097 0.000 1.150 160 G CA 1.016 46.057 45.100 -0.098 0.000 0.776 160 G HN 0.347 nan 8.290 nan 0.000 0.542 161 A N 0.270 123.028 122.820 -0.103 0.000 1.873 161 A HA 0.081 4.450 4.320 0.081 0.000 0.215 161 A C 2.591 180.117 177.584 -0.097 0.000 1.186 161 A CA 1.770 53.747 52.037 -0.101 0.000 0.616 161 A CB -0.699 18.228 19.000 -0.121 0.000 0.823 161 A HN 0.235 nan 8.150 nan 0.000 0.442 162 V N 0.230 120.079 119.914 -0.109 0.000 2.343 162 V HA -0.275 3.894 4.120 0.081 0.000 0.247 162 V C 2.649 178.705 176.094 -0.064 0.000 1.051 162 V CA 2.315 64.561 62.300 -0.089 0.000 1.036 162 V CB -0.860 30.895 31.823 -0.112 0.000 0.654 162 V HN 0.682 nan 8.190 nan 0.000 0.451 163 R N -0.046 120.414 120.500 -0.066 0.000 2.083 163 R HA -0.175 4.214 4.340 0.081 0.000 0.237 163 R C 2.131 178.406 176.300 -0.041 0.000 1.137 163 R CA 2.022 58.104 56.100 -0.030 0.000 0.951 163 R CB -0.130 30.126 30.300 -0.074 0.000 0.851 163 R HN 0.392 nan 8.270 nan 0.000 0.434 164 I N 0.410 120.943 120.570 -0.063 0.000 2.585 164 I HA -0.143 4.075 4.170 0.081 0.000 0.254 164 I C 2.437 178.531 176.117 -0.038 0.000 1.129 164 I CA 0.745 62.012 61.300 -0.054 0.000 1.455 164 I CB -0.991 36.971 38.000 -0.063 0.000 1.111 164 I HN 0.366 nan 8.210 nan 0.000 0.433 165 M N 0.741 120.316 119.600 -0.041 0.000 2.149 165 M HA -0.215 4.313 4.480 0.081 0.000 0.261 165 M C 2.289 178.585 176.300 -0.005 0.000 1.064 165 M CA 1.676 56.959 55.300 -0.027 0.000 1.102 165 M CB 0.039 32.620 32.600 -0.033 0.000 1.369 165 M HN 0.099 nan 8.290 nan 0.000 0.408 166 S N 0.696 116.394 115.700 -0.004 0.000 2.382 166 S HA -0.128 4.390 4.470 0.081 0.000 0.228 166 S C 1.655 176.264 174.600 0.016 0.000 1.027 166 S CA 1.275 59.483 58.200 0.014 0.000 0.991 166 S CB -0.221 62.994 63.200 0.025 0.000 0.823 166 S HN 0.527 nan 8.310 nan 0.000 0.469 167 K N 1.052 121.454 120.400 0.004 0.000 2.097 167 K HA -0.029 4.340 4.320 0.081 0.000 0.205 167 K C 2.504 179.100 176.600 -0.008 0.000 1.050 167 K CA 1.234 57.520 56.287 -0.002 0.000 0.938 167 K CB -0.310 32.182 32.500 -0.015 0.000 0.718 167 K HN 0.270 nan 8.250 nan 0.000 0.442 168 S N 0.941 116.635 115.700 -0.009 0.000 2.356 168 S HA -0.165 4.353 4.470 0.081 0.000 0.223 168 S C 2.140 176.739 174.600 -0.002 0.000 1.032 168 S CA 1.292 59.487 58.200 -0.009 0.000 1.005 168 S CB -0.208 62.987 63.200 -0.008 0.000 0.867 168 S HN 0.360 nan 8.310 nan 0.000 0.449 169 A N 1.655 124.482 122.820 0.012 0.000 1.883 169 A HA 0.141 4.509 4.320 0.081 0.000 0.217 169 A C 2.533 180.125 177.584 0.013 0.000 1.186 169 A CA 2.080 54.130 52.037 0.022 0.000 0.624 169 A CB -1.582 17.437 19.000 0.032 0.000 0.822 169 A HN 0.838 nan 8.150 nan 0.000 0.444 170 A N -0.246 122.580 122.820 0.011 0.000 1.892 170 A HA -0.135 4.234 4.320 0.081 0.000 0.218 170 A C 2.213 179.785 177.584 -0.019 0.000 1.188 170 A CA 1.721 53.762 52.037 0.006 0.000 0.631 170 A CB -0.717 18.289 19.000 0.009 0.000 0.822 170 A HN 0.495 nan 8.150 nan 0.000 0.447 171 L N -0.920 120.287 121.223 -0.028 0.000 2.017 171 L HA -0.204 4.184 4.340 0.081 0.000 0.208 171 L C 2.454 179.281 176.870 -0.071 0.000 1.073 171 L CA 1.833 56.646 54.840 -0.045 0.000 0.745 171 L CB -0.610 41.425 42.059 -0.039 0.000 0.894 171 L HN 0.457 nan 8.230 nan 0.000 0.432 172 D N -0.637 119.720 120.400 -0.072 0.000 2.117 172 D HA -0.180 4.509 4.640 0.081 0.000 0.197 172 D C 2.208 178.363 176.300 -0.242 0.000 0.987 172 D CA 1.277 55.200 54.000 -0.127 0.000 0.829 172 D CB 0.014 40.767 40.800 -0.078 0.000 0.961 172 D HN 0.303 nan 8.370 nan 0.000 0.460 173 C N 0.165 119.376 119.300 -0.147 0.000 2.440 173 C HA 0.113 4.621 4.460 0.081 0.000 0.278 173 C C 2.849 177.757 174.990 -0.137 0.000 1.295 173 C CA 0.774 59.709 59.018 -0.139 0.000 1.738 173 C CB -1.187 26.602 27.740 0.080 0.000 1.987 173 C HN 0.460 nan 8.230 nan 0.000 0.492 174 A N 0.423 123.190 122.820 -0.088 0.000 1.872 174 A HA -0.035 4.333 4.320 0.081 0.000 0.214 174 A C 2.077 179.609 177.584 -0.086 0.000 1.187 174 A CA 1.258 53.259 52.037 -0.060 0.000 0.614 174 A CB -0.589 18.383 19.000 -0.047 0.000 0.826 174 A HN 0.583 nan 8.150 nan 0.000 0.442 175 L N -0.953 120.199 121.223 -0.118 0.000 2.201 175 L HA -0.114 4.274 4.340 0.081 0.000 0.212 175 L C 1.971 178.753 176.870 -0.146 0.000 1.105 175 L CA 1.267 56.041 54.840 -0.110 0.000 0.775 175 L CB -0.241 41.756 42.059 -0.104 0.000 0.913 175 L HN 0.306 nan 8.230 nan 0.000 0.440 176 K N -0.673 119.564 120.400 -0.272 0.000 2.387 176 K HA 0.025 4.393 4.320 0.081 0.000 0.198 176 K C -0.396 176.105 176.600 -0.165 0.000 1.022 176 K CA -0.072 56.017 56.287 -0.330 0.000 1.128 176 K CB 0.318 32.346 32.500 -0.786 0.000 0.853 176 K HN 0.072 nan 8.250 nan 0.000 0.523 177 D N 0.040 120.391 120.400 -0.082 0.000 2.708 177 D HA -0.238 4.450 4.640 0.081 0.000 0.236 177 D C 0.015 176.410 176.300 0.158 0.000 1.146 177 D CA 0.919 54.940 54.000 0.035 0.000 0.662 177 D CB -1.554 39.270 40.800 0.040 0.000 1.059 177 D HN 0.498 nan 8.370 nan 0.000 0.428 178 Y N -0.227 120.074 120.300 0.002 0.000 2.509 178 Y HA -0.138 4.461 4.550 0.081 0.000 0.293 178 Y C 1.413 177.314 175.900 0.001 0.000 1.133 178 Y CA 0.327 58.426 58.100 -0.002 0.000 1.283 178 Y CB 0.344 38.800 38.460 -0.007 0.000 1.001 178 Y HN 0.067 nan 8.280 nan 0.000 0.555 179 D N 0.405 120.899 120.400 0.158 0.000 2.746 179 D HA -0.166 4.522 4.640 0.081 0.000 0.236 179 D C -1.519 174.829 176.300 0.079 0.000 1.129 179 D CA 0.334 54.388 54.000 0.089 0.000 0.691 179 D CB -1.222 39.614 40.800 0.061 0.000 1.077 179 D HN -0.029 nan 8.370 nan 0.000 0.432 180 V N 1.244 121.221 119.914 0.104 0.000 2.577 180 V HA 0.554 4.722 4.120 0.081 0.000 0.303 180 V C 0.555 176.688 176.094 0.066 0.000 1.042 180 V CA -0.787 61.562 62.300 0.082 0.000 0.872 180 V CB 2.070 33.955 31.823 0.104 0.000 0.998 180 V HN 0.112 nan 8.190 nan 0.000 0.423 181 R N 2.638 123.163 120.500 0.043 0.000 2.604 181 R HA 0.887 5.275 4.340 0.081 0.000 0.287 181 R C -1.470 174.853 176.300 0.039 0.000 0.970 181 R CA -0.756 55.364 56.100 0.032 0.000 0.946 181 R CB 2.388 32.696 30.300 0.014 0.000 1.127 181 R HN 0.505 nan 8.270 nan 0.000 0.473 182 V N 2.532 122.472 119.914 0.045 0.000 2.623 182 V HA 0.436 4.604 4.120 0.081 0.000 0.304 182 V C -0.658 175.484 176.094 0.080 0.000 1.054 182 V CA -0.967 61.365 62.300 0.054 0.000 0.882 182 V CB 1.843 33.693 31.823 0.045 0.000 1.002 182 V HN 0.787 nan 8.190 nan 0.000 0.424 183 N N 1.476 120.238 118.700 0.104 0.000 2.416 183 N HA 0.651 5.439 4.740 0.081 0.000 0.276 183 N C -0.797 174.820 175.510 0.179 0.000 1.261 183 N CA -0.518 52.644 53.050 0.187 0.000 0.790 183 N CB 2.913 41.550 38.487 0.250 0.000 1.554 183 N HN 0.783 nan 8.380 nan 0.000 0.481 184 T N -2.163 112.545 114.554 0.258 0.000 2.888 184 T HA 0.660 5.059 4.350 0.081 0.000 0.284 184 T C -0.225 174.638 174.700 0.272 0.000 1.017 184 T CA -0.622 61.579 62.100 0.168 0.000 1.022 184 T CB 1.403 70.332 68.868 0.102 0.000 1.013 184 T HN 0.094 nan 8.240 nan 0.000 0.465 185 V N 2.853 122.810 119.914 0.072 0.000 2.513 185 V HA 0.408 4.576 4.120 0.081 0.000 0.299 185 V C -0.323 175.733 176.094 -0.064 0.000 1.035 185 V CA -0.829 61.566 62.300 0.158 0.000 0.889 185 V CB 1.389 33.284 31.823 0.120 0.000 0.988 185 V HN 0.957 nan 8.190 nan 0.000 0.440 186 H N 4.067 123.244 119.070 0.179 0.000 2.675 186 H HA 0.305 4.926 4.556 0.109 0.000 0.258 186 H C -2.650 172.728 175.328 0.083 0.000 1.271 186 H CA -1.771 54.367 56.048 0.150 0.000 1.462 186 H CB 1.547 31.461 29.762 0.254 0.000 1.467 186 H HN 0.437 nan 8.280 nan 0.000 0.501 187 P HA 0.048 nan 4.420 nan 0.000 0.271 187 P C 0.900 178.199 177.300 -0.001 0.000 1.218 187 P CA 0.007 63.148 63.100 0.069 0.000 0.780 187 P CB 1.260 32.998 31.700 0.064 0.000 0.901 188 G N 1.255 110.020 108.800 -0.059 0.000 2.666 188 G HA2 0.224 4.232 3.960 0.081 0.000 0.207 188 G HA3 0.224 4.232 3.960 0.081 0.000 0.207 188 G C -0.800 174.015 174.900 -0.142 0.000 1.481 188 G CA -0.631 44.324 45.100 -0.242 0.000 1.071 188 G HN 0.419 nan 8.290 nan 0.000 0.572 189 Y N -0.036 120.251 120.300 -0.021 0.000 2.465 189 Y HA 0.326 4.929 4.550 0.088 0.000 0.331 189 Y C 0.427 176.346 175.900 0.032 0.000 1.102 189 Y CA -0.475 57.629 58.100 0.006 0.000 1.358 189 Y CB 0.726 39.203 38.460 0.029 0.000 1.213 189 Y HN -0.078 nan 8.280 nan 0.000 0.525 190 I N 3.739 124.429 120.570 0.201 0.000 2.545 190 I HA 0.184 4.403 4.170 0.081 0.000 0.292 190 I C -0.276 175.900 176.117 0.098 0.000 1.040 190 I CA -1.410 59.967 61.300 0.130 0.000 1.068 190 I CB 1.944 40.002 38.000 0.096 0.000 1.251 190 I HN 0.554 nan 8.210 nan 0.000 0.424 191 K N 4.964 125.415 120.400 0.084 0.000 2.363 191 K HA 0.305 4.673 4.320 0.081 0.000 0.289 191 K C -0.152 176.472 176.600 0.040 0.000 1.063 191 K CA 0.107 56.427 56.287 0.056 0.000 0.967 191 K CB 0.400 32.933 32.500 0.056 0.000 0.987 191 K HN 0.874 nan 8.250 nan 0.000 0.473 192 T N 0.932 115.503 114.554 0.028 0.000 2.907 192 T HA 0.409 4.807 4.350 0.081 0.000 0.290 192 T C -1.887 172.819 174.700 0.010 0.000 1.066 192 T CA -1.795 60.316 62.100 0.019 0.000 1.012 192 T CB 1.611 70.492 68.868 0.021 0.000 1.184 192 T HN 0.301 nan 8.240 nan 0.000 0.522 193 P HA -0.109 nan 4.420 nan 0.000 0.216 193 P C 1.815 179.115 177.300 -0.000 0.000 1.153 193 P CA 1.045 64.146 63.100 0.002 0.000 0.858 193 P CB -0.081 31.619 31.700 0.001 0.000 0.789 194 L N -0.520 120.704 121.223 0.001 0.000 1.963 194 L HA -0.215 4.173 4.340 0.081 0.000 0.220 194 L C 2.793 179.656 176.870 -0.011 0.000 1.076 194 L CA 1.787 56.624 54.840 -0.004 0.000 0.772 194 L CB -1.568 40.489 42.059 -0.004 0.000 0.892 194 L HN -0.159 nan 8.230 nan 0.000 0.435 195 V N -0.111 119.796 119.914 -0.011 0.000 2.317 195 V HA -0.352 3.817 4.120 0.081 0.000 0.251 195 V C 2.108 178.191 176.094 -0.018 0.000 1.065 195 V CA 2.164 64.452 62.300 -0.021 0.000 1.049 195 V CB -0.680 31.134 31.823 -0.015 0.000 0.651 195 V HN 0.482 nan 8.190 nan 0.000 0.450 196 D N -0.128 120.267 120.400 -0.009 0.000 2.178 196 D HA -0.133 4.556 4.640 0.081 0.000 0.201 196 D C 1.696 177.990 176.300 -0.010 0.000 0.980 196 D CA 1.144 55.140 54.000 -0.007 0.000 0.842 196 D CB -0.371 40.427 40.800 -0.003 0.000 0.948 196 D HN 0.451 nan 8.370 nan 0.000 0.472 197 D N -0.183 120.210 120.400 -0.010 0.000 2.363 197 D HA 0.020 4.708 4.640 0.081 0.000 0.226 197 D C 0.245 176.536 176.300 -0.014 0.000 1.020 197 D CA 0.205 54.199 54.000 -0.011 0.000 0.892 197 D CB 0.301 41.096 40.800 -0.009 0.000 0.900 197 D HN 0.254 nan 8.370 nan 0.000 0.531 198 L N 1.797 123.009 121.223 -0.019 0.000 2.387 198 L HA 0.329 4.717 4.340 0.081 0.000 0.259 198 L C -2.417 174.438 176.870 -0.024 0.000 1.050 198 L CA -1.874 52.952 54.840 -0.023 0.000 0.922 198 L CB 1.378 43.418 42.059 -0.033 0.000 1.280 198 L HN -0.415 nan 8.230 nan 0.000 0.449 199 P HA 0.022 nan 4.420 nan 0.000 0.261 199 P C 1.064 178.352 177.300 -0.020 0.000 1.173 199 P CA 0.917 64.007 63.100 -0.016 0.000 0.760 199 P CB 0.842 32.535 31.700 -0.012 0.000 0.783 200 G N 2.640 111.428 108.800 -0.020 0.000 2.234 200 G HA2 -0.355 3.653 3.960 0.081 0.000 0.260 200 G HA3 -0.355 3.653 3.960 0.081 0.000 0.260 200 G C 1.198 176.076 174.900 -0.037 0.000 0.987 200 G CA 0.564 45.650 45.100 -0.022 0.000 0.625 200 G HN 0.684 nan 8.290 nan 0.000 0.532 201 A N 0.374 123.165 122.820 -0.048 0.000 1.873 201 A HA 0.138 4.506 4.320 0.081 0.000 0.215 201 A C 1.985 179.512 177.584 -0.096 0.000 1.186 201 A CA 2.377 54.365 52.037 -0.081 0.000 0.616 201 A CB -0.490 18.460 19.000 -0.083 0.000 0.823 201 A HN 0.735 nan 8.150 nan 0.000 0.442 202 E N -0.358 119.806 120.200 -0.060 0.000 2.085 202 E HA -0.264 4.134 4.350 0.081 0.000 0.194 202 E C 2.025 178.609 176.600 -0.026 0.000 0.994 202 E CA 1.447 57.822 56.400 -0.042 0.000 0.801 202 E CB -0.158 29.538 29.700 -0.007 0.000 0.743 202 E HN 0.753 nan 8.360 nan 0.000 0.453 203 E N -0.250 119.939 120.200 -0.018 0.000 2.077 203 E HA -0.202 4.196 4.350 0.081 0.000 0.193 203 E C 1.904 178.497 176.600 -0.011 0.000 0.989 203 E CA 1.007 57.405 56.400 -0.004 0.000 0.800 203 E CB -0.140 29.559 29.700 -0.002 0.000 0.746 203 E HN 0.338 nan 8.360 nan 0.000 0.452 204 A N 0.694 123.493 122.820 -0.035 0.000 1.930 204 A HA -0.148 4.221 4.320 0.081 0.000 0.217 204 A C 2.139 179.697 177.584 -0.044 0.000 1.175 204 A CA 1.490 53.505 52.037 -0.037 0.000 0.627 204 A CB -0.430 18.537 19.000 -0.054 0.000 0.815 204 A HN 0.302 nan 8.150 nan 0.000 0.443 205 M N -0.394 119.134 119.600 -0.120 0.000 2.394 205 M HA -0.048 4.481 4.480 0.081 0.000 0.264 205 M C 1.746 178.102 176.300 0.093 0.000 1.073 205 M CA 1.144 56.344 55.300 -0.167 0.000 1.111 205 M CB -0.015 32.312 32.600 -0.455 0.000 1.401 205 M HN 0.324 nan 8.290 nan 0.000 0.448 206 S N -0.611 115.124 115.700 0.058 0.000 2.524 206 S HA 0.076 4.595 4.470 0.081 0.000 0.216 206 S C 0.615 175.253 174.600 0.064 0.000 0.987 206 S CA -0.003 58.246 58.200 0.083 0.000 0.909 206 S CB 0.039 63.286 63.200 0.078 0.000 0.781 206 S HN 0.367 nan 8.310 nan 0.000 0.521 207 Q N 1.753 121.584 119.800 0.052 0.000 2.333 207 Q HA 0.101 4.489 4.340 0.081 0.000 0.299 207 Q C 1.035 177.052 176.000 0.029 0.000 1.067 207 Q CA 0.257 56.081 55.803 0.035 0.000 0.943 207 Q CB 0.277 29.031 28.738 0.027 0.000 1.233 207 Q HN 0.232 nan 8.270 nan 0.000 0.401 208 R N 1.150 121.657 120.500 0.011 0.000 2.193 208 R HA -0.085 4.303 4.340 0.081 0.000 0.229 208 R C 1.744 178.024 176.300 -0.033 0.000 1.110 208 R CA 1.521 57.617 56.100 -0.007 0.000 0.988 208 R CB -0.701 29.594 30.300 -0.007 0.000 0.871 208 R HN 0.769 nan 8.270 nan 0.000 0.458 209 T N -1.290 113.245 114.554 -0.031 0.000 3.072 209 T HA 0.049 4.447 4.350 0.081 0.000 0.266 209 T C 1.560 176.193 174.700 -0.111 0.000 1.127 209 T CA 0.642 62.706 62.100 -0.059 0.000 1.107 209 T CB 0.193 69.040 68.868 -0.035 0.000 0.910 209 T HN 0.012 nan 8.240 nan 0.000 0.513 210 K N 1.055 121.413 120.400 -0.071 0.000 2.313 210 K HA 0.208 4.576 4.320 0.081 0.000 0.215 210 K C 0.461 176.991 176.600 -0.117 0.000 1.109 210 K CA 0.718 56.941 56.287 -0.106 0.000 0.895 210 K CB -0.057 32.568 32.500 0.208 0.000 1.234 210 K HN 0.203 nan 8.250 nan 0.000 0.463 211 T N 4.146 118.746 114.554 0.077 0.000 2.874 211 T HA 0.241 4.639 4.350 0.081 0.000 0.321 211 T C -2.272 172.423 174.700 -0.009 0.000 1.075 211 T CA -1.497 60.650 62.100 0.077 0.000 0.966 211 T CB 1.895 70.861 68.868 0.164 0.000 1.001 211 T HN -0.119 nan 8.240 nan 0.000 0.476 212 P HA -0.058 nan 4.420 nan 0.000 0.218 212 P C 1.428 178.701 177.300 -0.045 0.000 1.146 212 P CA 1.105 64.178 63.100 -0.044 0.000 0.813 212 P CB 0.027 31.698 31.700 -0.049 0.000 0.778 213 M N -2.576 116.971 119.600 -0.088 0.000 2.557 213 M HA 0.072 4.601 4.480 0.081 0.000 0.259 213 M C 1.244 177.484 176.300 -0.100 0.000 1.086 213 M CA 1.233 56.453 55.300 -0.133 0.000 1.096 213 M CB -0.692 31.719 32.600 -0.314 0.000 1.424 213 M HN 0.079 nan 8.290 nan 0.000 0.488 214 G N 1.607 110.369 108.800 -0.064 0.000 2.143 214 G HA2 -0.246 3.762 3.960 0.081 0.000 0.248 214 G HA3 -0.246 3.762 3.960 0.081 0.000 0.248 214 G C 0.002 174.964 174.900 0.103 0.000 0.991 214 G CA 0.598 45.716 45.100 0.030 0.000 0.689 214 G HN 0.735 nan 8.290 nan 0.000 0.522 215 H N -1.873 117.238 119.070 0.067 0.000 3.042 215 H HA 0.631 5.237 4.556 0.083 0.000 0.346 215 H C -0.001 175.385 175.328 0.097 0.000 1.294 215 H CA -0.718 55.371 56.048 0.068 0.000 1.141 215 H CB 1.205 30.997 29.762 0.051 0.000 1.872 215 H HN 0.607 nan 8.280 nan 0.000 0.541 216 I N -0.240 120.467 120.570 0.230 0.000 3.062 216 I HA 0.746 4.965 4.170 0.081 0.000 0.318 216 I C 0.550 176.822 176.117 0.259 0.000 1.026 216 I CA -0.746 60.672 61.300 0.197 0.000 1.096 216 I CB 1.384 39.496 38.000 0.186 0.000 1.348 216 I HN 0.650 nan 8.210 nan 0.000 0.543 217 G N 1.464 110.377 108.800 0.189 0.000 2.532 217 G HA2 0.568 4.576 3.960 0.081 0.000 0.291 217 G HA3 0.568 4.576 3.960 0.081 0.000 0.291 217 G C -1.050 173.933 174.900 0.137 0.000 1.349 217 G CA -0.530 44.676 45.100 0.176 0.000 1.038 217 G HN 0.888 nan 8.290 nan 0.000 0.518 218 E N -1.290 118.979 120.200 0.114 0.000 2.369 218 E HA 0.486 4.884 4.350 0.081 0.000 0.270 218 E C -2.459 174.178 176.600 0.063 0.000 0.909 218 E CA -1.747 54.702 56.400 0.080 0.000 0.775 218 E CB 2.124 31.867 29.700 0.071 0.000 1.270 218 E HN 0.087 nan 8.360 nan 0.000 0.445 219 P HA -0.175 nan 4.420 nan 0.000 0.216 219 P C 0.500 177.792 177.300 -0.014 0.000 1.150 219 P CA 1.165 64.271 63.100 0.010 0.000 0.843 219 P CB 0.089 31.785 31.700 -0.007 0.000 0.787 220 N N -0.665 118.023 118.700 -0.021 0.000 2.289 220 N HA -0.135 4.653 4.740 0.081 0.000 0.184 220 N C 1.193 176.711 175.510 0.014 0.000 1.016 220 N CA 1.035 54.029 53.050 -0.093 0.000 0.872 220 N CB -0.822 37.624 38.487 -0.069 0.000 0.973 220 N HN 0.204 nan 8.380 nan 0.000 0.433 221 D N 0.458 120.923 120.400 0.108 0.000 2.182 221 D HA -0.099 4.590 4.640 0.081 0.000 0.201 221 D C 1.739 178.122 176.300 0.137 0.000 0.986 221 D CA 0.636 54.736 54.000 0.166 0.000 0.847 221 D CB 0.101 40.982 40.800 0.136 0.000 0.942 221 D HN 0.232 nan 8.370 nan 0.000 0.467 222 I N 0.842 121.457 120.570 0.076 0.000 2.480 222 I HA -0.019 4.200 4.170 0.081 0.000 0.251 222 I C 2.491 178.631 176.117 0.040 0.000 1.124 222 I CA 0.224 61.563 61.300 0.065 0.000 1.444 222 I CB -1.361 36.664 38.000 0.041 0.000 1.098 222 I HN -0.160 nan 8.210 nan 0.000 0.428 223 A N 0.417 123.213 122.820 -0.040 0.000 1.908 223 A HA -0.242 4.126 4.320 0.081 0.000 0.218 223 A C 2.281 179.860 177.584 -0.008 0.000 1.181 223 A CA 1.560 53.537 52.037 -0.100 0.000 0.627 223 A CB -1.115 17.737 19.000 -0.247 0.000 0.818 223 A HN 0.417 nan 8.150 nan 0.000 0.445 224 Y N -1.499 118.859 120.300 0.097 0.000 2.242 224 Y HA -0.130 4.468 4.550 0.079 0.000 0.291 224 Y C 2.232 178.204 175.900 0.119 0.000 1.137 224 Y CA 0.989 59.151 58.100 0.104 0.000 1.181 224 Y CB -0.146 38.358 38.460 0.073 0.000 0.989 224 Y HN 0.365 nan 8.280 nan 0.000 0.527 225 I N -0.851 119.870 120.570 0.252 0.000 2.439 225 I HA -0.251 3.968 4.170 0.081 0.000 0.251 225 I C 1.983 178.212 176.117 0.187 0.000 1.139 225 I CA 1.051 62.467 61.300 0.193 0.000 1.438 225 I CB -0.407 37.685 38.000 0.153 0.000 1.085 225 I HN 0.238 nan 8.210 nan 0.000 0.427 226 C N -0.844 118.568 119.300 0.187 0.000 2.435 226 C HA -0.084 4.424 4.460 0.081 0.000 0.279 226 C C 2.801 177.989 174.990 0.330 0.000 1.321 226 C CA 0.792 59.947 59.018 0.228 0.000 1.752 226 C CB -0.893 26.960 27.740 0.188 0.000 1.959 226 C HN 0.401 nan 8.230 nan 0.000 0.500 227 V N 0.101 120.220 119.914 0.341 0.000 2.295 227 V HA -0.263 3.905 4.120 0.081 0.000 0.246 227 V C 2.139 178.271 176.094 0.063 0.000 1.049 227 V CA 2.421 64.817 62.300 0.161 0.000 1.024 227 V CB -0.975 30.966 31.823 0.198 0.000 0.648 227 V HN 0.618 nan 8.190 nan 0.000 0.447 228 Y N 0.683 120.995 120.300 0.020 0.000 2.128 228 Y HA -0.245 4.352 4.550 0.078 0.000 0.284 228 Y C 2.161 178.011 175.900 -0.083 0.000 1.154 228 Y CA 1.819 59.899 58.100 -0.033 0.000 1.149 228 Y CB -0.372 38.066 38.460 -0.036 0.000 0.976 228 Y HN 0.165 nan 8.280 nan 0.000 0.505 229 L N -0.286 120.789 121.223 -0.246 0.000 2.201 229 L HA -0.111 4.277 4.340 0.081 0.000 0.212 229 L C 2.659 179.390 176.870 -0.231 0.000 1.105 229 L CA 0.929 55.552 54.840 -0.362 0.000 0.775 229 L CB -0.764 41.164 42.059 -0.218 0.000 0.913 229 L HN 0.363 nan 8.230 nan 0.000 0.440 230 A N -0.437 122.291 122.820 -0.153 0.000 2.016 230 A HA -0.018 4.351 4.320 0.081 0.000 0.217 230 A C 1.527 178.978 177.584 -0.223 0.000 1.162 230 A CA 0.718 52.651 52.037 -0.174 0.000 0.662 230 A CB -0.290 18.529 19.000 -0.303 0.000 0.812 230 A HN 0.434 nan 8.150 nan 0.000 0.450 231 S N -0.563 114.993 115.700 -0.240 0.000 2.632 231 S HA 0.160 4.678 4.470 0.081 0.000 0.267 231 S C 0.415 174.909 174.600 -0.178 0.000 1.276 231 S CA 0.051 58.133 58.200 -0.196 0.000 0.998 231 S CB 0.254 63.364 63.200 -0.149 0.000 0.953 231 S HN 0.454 nan 8.310 nan 0.000 0.547 232 N N 0.635 119.265 118.700 -0.118 0.000 2.573 232 N HA -0.050 4.739 4.740 0.081 0.000 0.187 232 N C 1.240 176.704 175.510 -0.075 0.000 1.107 232 N CA 0.588 53.588 53.050 -0.083 0.000 0.918 232 N CB -0.111 38.346 38.487 -0.049 0.000 0.966 232 N HN 0.713 nan 8.380 nan 0.000 0.448 233 E N 0.307 120.451 120.200 -0.092 0.000 2.204 233 E HA -0.112 4.286 4.350 0.081 0.000 0.195 233 E C 1.093 177.646 176.600 -0.078 0.000 0.990 233 E CA 1.046 57.429 56.400 -0.028 0.000 0.821 233 E CB 0.062 29.803 29.700 0.069 0.000 0.750 233 E HN 0.366 nan 8.360 nan 0.000 0.477 234 S N 0.616 116.122 115.700 -0.323 0.000 2.573 234 S HA 0.100 4.619 4.470 0.081 0.000 0.244 234 S C 1.279 175.819 174.600 -0.100 0.000 0.984 234 S CA -0.523 57.451 58.200 -0.377 0.000 1.001 234 S CB -0.036 62.593 63.200 -0.952 0.000 0.788 234 S HN 0.227 nan 8.310 nan 0.000 0.456 235 K N 0.080 120.471 120.400 -0.014 0.000 2.360 235 K HA -0.068 4.301 4.320 0.081 0.000 0.201 235 K C 0.908 177.610 176.600 0.170 0.000 1.046 235 K CA 0.980 57.298 56.287 0.051 0.000 0.940 235 K CB -0.393 32.137 32.500 0.050 0.000 0.748 235 K HN 0.447 nan 8.250 nan 0.000 0.465 236 F N 1.439 121.401 119.950 0.020 0.000 2.653 236 F HA 0.412 4.991 4.527 0.085 0.000 0.304 236 F C -0.127 175.721 175.800 0.079 0.000 1.092 236 F CA -1.327 56.701 58.000 0.047 0.000 1.279 236 F CB 0.653 39.685 39.000 0.055 0.000 1.044 236 F HN 0.027 nan 8.300 nan 0.000 0.564 237 A N 0.713 123.580 122.820 0.079 0.000 2.258 237 A HA 0.656 5.024 4.320 0.081 0.000 0.316 237 A C -0.265 177.352 177.584 0.055 0.000 1.279 237 A CA -0.162 51.929 52.037 0.090 0.000 0.876 237 A CB 0.568 19.730 19.000 0.271 0.000 1.170 237 A HN 0.183 nan 8.150 nan 0.000 0.520 238 T N 0.762 115.325 114.554 0.016 0.000 2.932 238 T HA 0.537 4.935 4.350 0.081 0.000 0.318 238 T C 0.648 175.363 174.700 0.025 0.000 1.265 238 T CA 0.826 62.944 62.100 0.030 0.000 1.036 238 T CB 0.964 69.824 68.868 -0.013 0.000 1.209 238 T HN 2.373 nan 8.240 nan 0.000 0.484 239 G N 2.221 111.054 108.800 0.054 0.000 2.155 239 G HA2 -0.204 3.804 3.960 0.081 0.000 0.257 239 G HA3 -0.204 3.804 3.960 0.081 0.000 0.257 239 G C 0.164 175.093 174.900 0.048 0.000 0.983 239 G CA 0.539 45.661 45.100 0.036 0.000 0.676 239 G HN 0.963 nan 8.290 nan 0.000 0.528 240 S N -0.457 115.308 115.700 0.109 0.000 2.681 240 S HA 0.675 5.193 4.470 0.081 0.000 0.299 240 S C -0.258 174.405 174.600 0.105 0.000 1.113 240 S CA -0.676 57.545 58.200 0.035 0.000 1.013 240 S CB 1.810 64.972 63.200 -0.064 0.000 1.076 240 S HN 0.382 nan 8.310 nan 0.000 0.534 241 E N 0.661 120.825 120.200 -0.061 0.000 2.158 241 E HA 0.461 4.860 4.350 0.081 0.000 0.271 241 E C -1.534 174.991 176.600 -0.125 0.000 0.911 241 E CA -0.197 56.280 56.400 0.129 0.000 0.767 241 E CB 0.954 30.709 29.700 0.091 0.000 1.120 241 E HN 0.352 nan 8.360 nan 0.000 0.405 242 F N 1.999 122.128 119.950 0.298 0.000 2.402 242 F HA 0.365 4.953 4.527 0.102 0.000 0.355 242 F C -0.424 175.502 175.800 0.211 0.000 1.123 242 F CA -0.992 57.130 58.000 0.203 0.000 1.021 242 F CB 1.153 40.270 39.000 0.195 0.000 1.160 242 F HN 0.147 nan 8.300 nan 0.000 0.451 243 V N 4.504 124.530 119.914 0.187 0.000 2.398 243 V HA 0.531 4.699 4.120 0.081 0.000 0.286 243 V C -0.458 175.686 176.094 0.083 0.000 1.026 243 V CA -0.761 61.597 62.300 0.097 0.000 0.868 243 V CB 1.791 33.531 31.823 -0.139 0.000 0.982 243 V HN 0.462 nan 8.190 nan 0.000 0.443 244 V N 4.850 124.820 119.914 0.093 0.000 2.380 244 V HA 0.406 4.575 4.120 0.081 0.000 0.272 244 V C -0.218 175.901 176.094 0.041 0.000 1.011 244 V CA -0.339 62.006 62.300 0.075 0.000 0.826 244 V CB 1.266 33.154 31.823 0.108 0.000 1.040 244 V HN 1.072 nan 8.190 nan 0.000 0.441 245 D N 2.200 122.606 120.400 0.010 0.000 2.594 245 D HA 0.163 4.852 4.640 0.081 0.000 0.256 245 D C 1.246 177.547 176.300 0.002 0.000 1.393 245 D CA 0.359 54.349 54.000 -0.016 0.000 0.797 245 D CB 0.544 41.313 40.800 -0.053 0.000 1.110 245 D HN 0.720 nan 8.370 nan 0.000 0.495 246 G N 0.415 109.213 108.800 -0.002 0.000 2.233 246 G HA2 -0.071 3.937 3.960 0.081 0.000 0.270 246 G HA3 -0.071 3.937 3.960 0.081 0.000 0.270 246 G C 1.263 176.150 174.900 -0.023 0.000 1.011 246 G CA 0.864 45.946 45.100 -0.030 0.000 0.762 246 G HN 1.504 nan 8.290 nan 0.000 0.511 247 G N -2.043 106.752 108.800 -0.008 0.000 2.175 247 G HA2 -0.301 3.707 3.960 0.081 0.000 0.244 247 G HA3 -0.301 3.707 3.960 0.081 0.000 0.244 247 G C 0.910 175.811 174.900 0.001 0.000 0.982 247 G CA 1.242 46.332 45.100 -0.017 0.000 0.641 247 G HN 1.415 nan 8.290 nan 0.000 0.527 248 Y N 2.025 122.262 120.300 -0.104 0.000 2.069 248 Y HA -0.218 4.374 4.550 0.071 0.000 0.278 248 Y C 3.058 178.894 175.900 -0.106 0.000 1.175 248 Y CA 3.401 61.434 58.100 -0.111 0.000 1.134 248 Y CB -0.026 38.326 38.460 -0.179 0.000 0.965 248 Y HN 0.502 nan 8.280 nan 0.000 0.498 249 T N -2.306 112.336 114.554 0.147 0.000 3.129 249 T HA 0.261 4.660 4.350 0.081 0.000 0.251 249 T C 1.562 176.225 174.700 -0.062 0.000 1.117 249 T CA 0.352 62.472 62.100 0.033 0.000 1.034 249 T CB -0.122 68.668 68.868 -0.130 0.000 0.968 249 T HN 0.366 nan 8.240 nan 0.000 0.526 250 A N 1.324 124.107 122.820 -0.063 0.000 2.119 250 A HA 0.184 4.553 4.320 0.081 0.000 0.216 250 A C 1.362 178.909 177.584 -0.061 0.000 1.152 250 A CA 0.129 52.125 52.037 -0.069 0.000 0.708 250 A CB -0.252 18.712 19.000 -0.061 0.000 0.805 250 A HN 0.819 nan 8.150 nan 0.000 0.460 251 Q N 0.000 119.756 119.800 -0.073 0.000 2.315 251 Q HA 0.000 4.388 4.340 0.081 0.000 0.214 251 Q CA 0.000 55.758 55.803 -0.074 0.000 1.022 251 Q CB 0.000 28.683 28.738 -0.092 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481