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 2c4k_1_A DATA FIRST_RESID 7 DATA SEQUENCE GYRVFSANST AACTELAKRI TERLGAELGK SVVYQETNGE TRVEIKESVR DATA SEQUENCE GQDIFIIQTI PRDVNTAVME LLIMAYALKT ACARNIIGVI PYFPYSKQSK DATA SEQUENCE MRKRGSIVCK LLASMLAKAG LTHIITMDLH QKEIQGFFSF PVDNLRASPF DATA SEQUENCE LLQYIQEEIP NYRNAVIVAK SPDAAKRAQS YAERLRLGLA VIHXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXPPITVVGD VGGRIAIIVD DATA SEQUENCE DIIDDVESFV AAAEILKERG AYKIYVMATH GILSAEAPRL IEESSVDEVV DATA SEQUENCE VTNTVPHEVQ KLQCPKIKTV DISLILSEAI RRIHNGESMA YLFR 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.791 174.900 -0.181 0.000 0.946 7 G CA 0.000 45.035 45.100 -0.109 0.000 0.502 8 Y N -0.262 119.944 120.300 -0.158 0.000 2.852 8 Y HA -0.151 4.399 4.550 0.000 0.000 0.052 8 Y C 0.151 176.067 175.900 0.026 0.000 2.087 8 Y CA -0.686 57.303 58.100 -0.185 0.000 1.143 8 Y CB -0.947 37.372 38.460 -0.235 0.000 1.819 8 Y HN 0.602 nan 8.280 nan 0.000 0.299 9 R N 1.963 122.676 120.500 0.355 0.000 2.239 9 R HA 0.736 5.075 4.340 -0.000 0.000 0.332 9 R C -0.567 176.027 176.300 0.490 0.000 0.988 9 R CA -0.825 55.496 56.100 0.369 0.000 0.859 9 R CB 1.836 32.369 30.300 0.389 0.000 1.148 9 R HN 0.326 nan 8.270 nan 0.000 0.482 10 V N 4.792 124.886 119.914 0.299 0.000 2.525 10 V HA 0.630 4.750 4.120 -0.000 0.000 0.299 10 V C -1.565 174.606 176.094 0.128 0.000 1.034 10 V CA -0.712 61.770 62.300 0.302 0.000 0.863 10 V CB 1.379 33.256 31.823 0.090 0.000 0.999 10 V HN 0.502 nan 8.190 nan 0.000 0.423 11 F N 3.517 123.517 119.950 0.083 0.000 2.538 11 F HA 0.705 5.231 4.527 -0.000 0.000 0.325 11 F C 0.549 176.371 175.800 0.036 0.000 1.066 11 F CA -0.569 57.459 58.000 0.045 0.000 0.946 11 F CB 2.335 41.357 39.000 0.037 0.000 1.199 11 F HN 0.485 nan 8.300 nan 0.000 0.473 12 S N 0.429 116.237 115.700 0.180 0.000 2.489 12 S HA 0.665 5.135 4.470 -0.000 0.000 0.291 12 S C 0.384 175.058 174.600 0.123 0.000 1.151 12 S CA -0.256 58.014 58.200 0.116 0.000 1.082 12 S CB 1.176 64.409 63.200 0.055 0.000 1.019 12 S HN 0.756 nan 8.310 nan 0.000 0.492 13 A N 4.528 127.405 122.820 0.094 0.000 2.307 13 A HA 0.282 4.602 4.320 -0.000 0.000 0.218 13 A C 0.588 178.204 177.584 0.053 0.000 1.228 13 A CA -0.274 51.805 52.037 0.070 0.000 0.857 13 A CB -0.242 18.794 19.000 0.059 0.000 0.897 13 A HN 0.759 nan 8.150 nan 0.000 0.495 14 N N 0.406 119.136 118.700 0.049 0.000 2.530 14 N HA 0.191 4.931 4.740 -0.000 0.000 0.277 14 N C 0.977 176.510 175.510 0.039 0.000 1.168 14 N CA 0.778 53.851 53.050 0.037 0.000 0.979 14 N CB 1.493 39.997 38.487 0.027 0.000 1.141 14 N HN 0.361 nan 8.380 nan 0.000 0.459 15 S N -0.860 114.862 115.700 0.037 0.000 2.599 15 S HA 0.053 4.523 4.470 -0.000 0.000 0.236 15 S C 0.671 175.291 174.600 0.034 0.000 1.077 15 S CA -0.089 58.136 58.200 0.043 0.000 0.906 15 S CB -0.117 63.114 63.200 0.052 0.000 0.804 15 S HN 0.447 nan 8.310 nan 0.000 0.497 16 T N 3.084 117.652 114.554 0.025 0.000 2.853 16 T HA 0.523 4.873 4.350 -0.000 0.000 0.298 16 T C 0.954 175.660 174.700 0.011 0.000 0.978 16 T CA 0.355 62.464 62.100 0.016 0.000 1.152 16 T CB 1.209 70.083 68.868 0.010 0.000 0.914 16 T HN 0.463 nan 8.240 nan 0.000 0.539 17 A N 2.406 125.231 122.820 0.009 0.000 2.302 17 A HA 0.510 4.829 4.320 -0.000 0.000 0.219 17 A C 1.910 179.491 177.584 -0.004 0.000 1.243 17 A CA 0.385 52.425 52.037 0.004 0.000 0.856 17 A CB -0.301 18.703 19.000 0.006 0.000 0.893 17 A HN 0.879 nan 8.150 nan 0.000 0.491 18 A N -2.343 120.472 122.820 -0.007 0.000 2.287 18 A HA 0.152 4.472 4.320 -0.000 0.000 0.214 18 A C 1.556 179.126 177.584 -0.024 0.000 1.228 18 A CA 0.675 52.702 52.037 -0.016 0.000 0.939 18 A CB -0.682 18.309 19.000 -0.015 0.000 0.992 18 A HN 0.495 nan 8.150 nan 0.000 0.502 19 C N 0.838 120.129 119.300 -0.016 0.000 2.546 19 C HA 0.160 4.620 4.460 -0.000 0.000 0.275 19 C C 1.494 176.477 174.990 -0.011 0.000 1.393 19 C CA 1.602 60.611 59.018 -0.015 0.000 1.703 19 C CB -1.561 26.177 27.740 -0.003 0.000 1.710 19 C HN 0.533 nan 8.230 nan 0.000 0.581 20 T N -1.078 113.469 114.554 -0.013 0.000 3.132 20 T HA 0.061 4.411 4.350 -0.000 0.000 0.274 20 T C 1.514 176.199 174.700 -0.025 0.000 1.011 20 T CA -0.091 62.002 62.100 -0.012 0.000 0.899 20 T CB 0.050 68.915 68.868 -0.005 0.000 1.089 20 T HN 0.436 nan 8.240 nan 0.000 0.543 21 E N 1.556 121.736 120.200 -0.033 0.000 2.028 21 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 21 E C 2.028 178.599 176.600 -0.049 0.000 0.988 21 E CA 0.869 57.245 56.400 -0.041 0.000 0.799 21 E CB -0.153 29.519 29.700 -0.047 0.000 0.755 21 E HN 0.336 nan 8.360 nan 0.000 0.447 22 L N 0.870 122.059 121.223 -0.057 0.000 2.083 22 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 22 L C 2.159 178.993 176.870 -0.061 0.000 1.083 22 L CA 2.210 57.011 54.840 -0.065 0.000 0.752 22 L CB -0.619 41.399 42.059 -0.067 0.000 0.899 22 L HN 0.042 nan 8.230 nan 0.000 0.433 23 A N -0.708 122.084 122.820 -0.047 0.000 1.897 23 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 23 A C 2.344 179.893 177.584 -0.059 0.000 1.181 23 A CA 1.650 53.660 52.037 -0.045 0.000 0.620 23 A CB -0.582 18.406 19.000 -0.020 0.000 0.821 23 A HN 0.409 nan 8.150 nan 0.000 0.443 24 K N -0.102 120.267 120.400 -0.051 0.000 2.044 24 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 24 K C 2.198 178.760 176.600 -0.063 0.000 1.049 24 K CA 1.961 58.215 56.287 -0.054 0.000 0.927 24 K CB -0.254 32.220 32.500 -0.043 0.000 0.713 24 K HN 0.434 nan 8.250 nan 0.000 0.443 25 R N -0.203 120.258 120.500 -0.063 0.000 2.073 25 R HA -0.009 4.331 4.340 -0.000 0.000 0.234 25 R C 2.338 178.587 176.300 -0.084 0.000 1.134 25 R CA 1.802 57.862 56.100 -0.067 0.000 0.952 25 R CB -0.374 29.886 30.300 -0.066 0.000 0.850 25 R HN 0.198 nan 8.270 nan 0.000 0.433 26 I N 0.323 120.833 120.570 -0.100 0.000 2.118 26 I HA -0.372 3.798 4.170 -0.000 0.000 0.241 26 I C 2.437 178.459 176.117 -0.158 0.000 1.070 26 I CA 2.098 63.319 61.300 -0.133 0.000 1.327 26 I CB -0.647 37.267 38.000 -0.144 0.000 1.034 26 I HN 0.419 nan 8.210 nan 0.000 0.405 27 T N -1.487 112.980 114.554 -0.146 0.000 2.833 27 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 27 T C 1.623 176.252 174.700 -0.120 0.000 1.054 27 T CA 1.113 63.120 62.100 -0.154 0.000 1.135 27 T CB -0.408 68.386 68.868 -0.124 0.000 0.869 27 T HN 0.352 nan 8.240 nan 0.000 0.466 28 E N 2.119 122.264 120.200 -0.092 0.000 2.058 28 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 28 E C 2.436 178.994 176.600 -0.071 0.000 0.997 28 E CA 1.167 57.526 56.400 -0.068 0.000 0.801 28 E CB -0.359 29.309 29.700 -0.053 0.000 0.746 28 E HN 0.675 nan 8.360 nan 0.000 0.450 29 R N 0.245 120.693 120.500 -0.087 0.000 2.189 29 R HA 0.035 4.375 4.340 -0.000 0.000 0.218 29 R C 1.831 178.066 176.300 -0.109 0.000 1.074 29 R CA 0.443 56.493 56.100 -0.084 0.000 0.991 29 R CB -0.012 30.238 30.300 -0.085 0.000 0.883 29 R HN 0.079 nan 8.270 nan 0.000 0.457 30 L N -0.032 121.093 121.223 -0.163 0.000 2.592 30 L HA 0.201 4.541 4.340 -0.000 0.000 0.227 30 L C 1.370 178.190 176.870 -0.084 0.000 1.127 30 L CA 1.039 55.744 54.840 -0.224 0.000 0.884 30 L CB -0.662 41.099 42.059 -0.498 0.000 1.065 30 L HN 0.477 nan 8.230 nan 0.000 0.457 31 G N 0.184 108.951 108.800 -0.055 0.000 2.205 31 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.269 31 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.269 31 G C 0.748 175.644 174.900 -0.008 0.000 0.977 31 G CA 0.670 45.761 45.100 -0.014 0.000 0.652 31 G HN 0.624 nan 8.290 nan 0.000 0.539 32 A N -0.488 122.312 122.820 -0.032 0.000 2.313 32 A HA 0.715 5.035 4.320 -0.000 0.000 0.261 32 A C 0.285 177.837 177.584 -0.053 0.000 1.090 32 A CA 0.527 52.553 52.037 -0.018 0.000 0.807 32 A CB 0.561 19.532 19.000 -0.049 0.000 1.055 32 A HN 0.549 nan 8.150 nan 0.000 0.492 33 E N 0.072 120.240 120.200 -0.053 0.000 2.222 33 E HA 0.522 4.872 4.350 -0.000 0.000 0.267 33 E C -0.954 175.568 176.600 -0.130 0.000 0.884 33 E CA -0.546 55.807 56.400 -0.078 0.000 0.764 33 E CB 1.178 30.841 29.700 -0.062 0.000 1.169 33 E HN 0.605 nan 8.360 nan 0.000 0.413 34 L N 2.282 123.415 121.223 -0.150 0.000 2.506 34 L HA 0.153 4.493 4.340 -0.000 0.000 0.281 34 L C 1.006 177.649 176.870 -0.379 0.000 1.228 34 L CA 0.214 54.915 54.840 -0.232 0.000 0.850 34 L CB 0.274 42.233 42.059 -0.166 0.000 1.110 34 L HN 0.642 nan 8.230 nan 0.000 0.496 35 G N 2.402 110.728 108.800 -0.791 0.000 2.442 35 G HA2 0.180 4.139 3.960 -0.000 0.000 0.249 35 G HA3 0.180 4.139 3.960 -0.000 0.000 0.249 35 G C -0.381 174.150 174.900 -0.615 0.000 1.263 35 G CA -0.719 43.627 45.100 -1.256 0.000 0.846 35 G HN 0.582 nan 8.290 nan 0.000 0.555 36 K N 0.508 120.760 120.400 -0.247 0.000 2.322 36 K HA 0.396 4.716 4.320 -0.000 0.000 0.283 36 K C -0.497 176.163 176.600 0.099 0.000 1.042 36 K CA -0.296 55.964 56.287 -0.046 0.000 0.958 36 K CB 0.944 33.438 32.500 -0.009 0.000 0.984 36 K HN 0.783 nan 8.250 nan 0.000 0.473 37 S N -0.303 115.449 115.700 0.087 0.000 2.546 37 S HA 0.136 4.606 4.470 -0.000 0.000 0.303 37 S C -0.414 174.212 174.600 0.043 0.000 1.067 37 S CA -1.074 57.196 58.200 0.116 0.000 0.944 37 S CB -0.129 63.238 63.200 0.278 0.000 1.155 37 S HN 0.590 nan 8.310 nan 0.000 0.449 38 V N 0.775 120.669 119.914 -0.032 0.000 2.614 38 V HA 0.811 4.931 4.120 -0.000 0.000 0.291 38 V C -0.030 175.974 176.094 -0.150 0.000 1.049 38 V CA -0.473 61.779 62.300 -0.080 0.000 1.038 38 V CB 1.134 32.873 31.823 -0.140 0.000 0.980 38 V HN 0.837 nan 8.190 nan 0.000 0.481 39 V N 6.397 126.291 119.914 -0.034 0.000 2.250 39 V HA 0.379 4.498 4.120 -0.000 0.000 0.268 39 V C -0.086 176.075 176.094 0.113 0.000 1.043 39 V CA -0.492 61.804 62.300 -0.006 0.000 0.814 39 V CB -0.622 31.222 31.823 0.034 0.000 1.072 39 V HN 0.875 nan 8.190 nan 0.000 0.451 40 Y N 1.716 122.033 120.300 0.028 0.000 2.223 40 Y HA 0.349 4.899 4.550 -0.000 0.000 0.352 40 Y C 0.908 176.819 175.900 0.019 0.000 1.293 40 Y CA -0.673 57.441 58.100 0.022 0.000 1.601 40 Y CB 0.657 39.129 38.460 0.020 0.000 1.407 40 Y HN 0.353 nan 8.280 nan 0.000 0.639 41 Q N 1.172 121.093 119.800 0.201 0.000 2.269 41 Q HA 0.163 4.503 4.340 -0.000 0.000 0.263 41 Q C -1.045 174.997 176.000 0.069 0.000 0.983 41 Q CA -0.570 55.298 55.803 0.109 0.000 0.777 41 Q CB 2.238 31.016 28.738 0.066 0.000 1.273 41 Q HN 0.635 nan 8.270 nan 0.000 0.440 42 E N 0.797 121.039 120.200 0.069 0.000 2.409 42 E HA 0.017 4.367 4.350 -0.000 0.000 0.257 42 E C 1.129 177.737 176.600 0.013 0.000 1.150 42 E CA 0.365 56.784 56.400 0.033 0.000 0.942 42 E CB 0.814 30.539 29.700 0.043 0.000 0.979 42 E HN 0.694 nan 8.360 nan 0.000 0.447 43 T N -1.093 113.461 114.554 -0.001 0.000 2.833 43 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 43 T C 1.122 175.824 174.700 0.004 0.000 1.054 43 T CA 1.350 63.448 62.100 -0.003 0.000 1.135 43 T CB -0.212 68.650 68.868 -0.010 0.000 0.869 43 T HN 0.412 nan 8.240 nan 0.000 0.466 44 N N 1.849 120.554 118.700 0.008 0.000 2.515 44 N HA 0.201 4.941 4.740 -0.000 0.000 0.185 44 N C 1.576 177.094 175.510 0.013 0.000 1.109 44 N CA 0.944 54.000 53.050 0.010 0.000 0.903 44 N CB -0.563 37.931 38.487 0.011 0.000 0.969 44 N HN 0.682 nan 8.380 nan 0.000 0.450 45 G N -0.609 108.201 108.800 0.018 0.000 2.259 45 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 45 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 45 G C -0.338 174.579 174.900 0.028 0.000 1.001 45 G CA -0.037 45.075 45.100 0.021 0.000 0.627 45 G HN 0.454 nan 8.290 nan 0.000 0.501 46 E N 1.661 121.879 120.200 0.030 0.000 2.442 46 E HA 0.337 4.687 4.350 -0.000 0.000 0.262 46 E C 0.198 176.830 176.600 0.053 0.000 1.004 46 E CA 0.778 57.199 56.400 0.036 0.000 0.928 46 E CB 0.409 30.131 29.700 0.036 0.000 0.937 46 E HN 0.235 nan 8.360 nan 0.000 0.446 47 T N 3.592 118.175 114.554 0.048 0.000 2.909 47 T HA 0.345 4.694 4.350 -0.000 0.000 0.289 47 T C 0.151 174.889 174.700 0.065 0.000 1.005 47 T CA -0.358 61.777 62.100 0.059 0.000 1.084 47 T CB 0.668 69.561 68.868 0.041 0.000 0.975 47 T HN 0.288 nan 8.240 nan 0.000 0.509 48 R N 1.168 121.715 120.500 0.078 0.000 2.673 48 R HA 0.689 5.029 4.340 -0.000 0.000 0.281 48 R C -1.654 174.599 176.300 -0.079 0.000 0.991 48 R CA -0.771 55.350 56.100 0.034 0.000 0.896 48 R CB 2.263 32.638 30.300 0.125 0.000 1.201 48 R HN 0.365 nan 8.270 nan 0.000 0.457 49 V N 1.763 121.611 119.914 -0.110 0.000 2.709 49 V HA 0.407 4.526 4.120 -0.000 0.000 0.308 49 V C -0.540 175.451 176.094 -0.172 0.000 1.062 49 V CA -0.767 61.450 62.300 -0.139 0.000 0.901 49 V CB 2.154 33.943 31.823 -0.056 0.000 1.003 49 V HN 0.655 nan 8.190 nan 0.000 0.425 50 E N 3.151 123.228 120.200 -0.205 0.000 2.241 50 E HA 0.480 4.830 4.350 -0.000 0.000 0.263 50 E C -1.653 174.903 176.600 -0.072 0.000 0.882 50 E CA -0.732 55.575 56.400 -0.155 0.000 0.769 50 E CB 2.162 31.729 29.700 -0.222 0.000 1.185 50 E HN 0.541 nan 8.360 nan 0.000 0.415 51 I N 4.422 124.965 120.570 -0.045 0.000 2.337 51 I HA 0.083 4.253 4.170 -0.000 0.000 0.291 51 I C 1.268 177.414 176.117 0.049 0.000 1.046 51 I CA -0.004 61.304 61.300 0.014 0.000 1.324 51 I CB 0.704 38.657 38.000 -0.078 0.000 1.409 51 I HN 0.111 nan 8.210 nan 0.000 0.494 52 K N 6.650 127.112 120.400 0.104 0.000 2.520 52 K HA 0.155 4.475 4.320 -0.000 0.000 0.205 52 K C -0.119 176.532 176.600 0.086 0.000 1.035 52 K CA 0.110 56.441 56.287 0.073 0.000 1.188 52 K CB -0.320 32.215 32.500 0.058 0.000 0.894 52 K HN 0.788 nan 8.250 nan 0.000 0.497 53 E N -1.843 118.427 120.200 0.118 0.000 2.407 53 E HA 0.228 4.578 4.350 -0.000 0.000 0.279 53 E C -1.252 175.405 176.600 0.095 0.000 1.012 53 E CA -0.737 55.729 56.400 0.111 0.000 0.800 53 E CB 0.982 30.767 29.700 0.141 0.000 1.276 53 E HN -0.181 nan 8.360 nan 0.000 0.452 54 S N 0.338 116.078 115.700 0.067 0.000 2.564 54 S HA 0.204 4.674 4.470 -0.000 0.000 0.278 54 S C 0.197 174.827 174.600 0.049 0.000 1.333 54 S CA -0.287 57.937 58.200 0.039 0.000 1.048 54 S CB 1.024 64.240 63.200 0.027 0.000 0.900 54 S HN 0.432 nan 8.310 nan 0.000 0.505 55 V N 4.799 124.720 119.914 0.012 0.000 3.562 55 V HA 0.230 4.350 4.120 -0.000 0.000 0.270 55 V C 0.574 176.662 176.094 -0.011 0.000 1.418 55 V CA -0.209 62.091 62.300 0.000 0.000 1.033 55 V CB -0.026 31.758 31.823 -0.065 0.000 0.820 55 V HN 0.743 nan 8.190 nan 0.000 0.441 56 R N 1.774 122.264 120.500 -0.017 0.000 4.082 56 R HA -0.139 4.200 4.340 -0.000 0.000 0.210 56 R C 1.448 177.739 176.300 -0.016 0.000 0.488 56 R CA 1.147 57.235 56.100 -0.020 0.000 0.946 56 R CB -1.245 29.047 30.300 -0.013 0.000 0.976 56 R HN 0.716 nan 8.270 nan 0.000 0.301 57 G N 1.939 110.723 108.800 -0.026 0.000 2.162 57 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 57 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 57 G C 0.160 175.049 174.900 -0.019 0.000 0.976 57 G CA 0.258 45.344 45.100 -0.024 0.000 0.655 57 G HN 0.588 nan 8.290 nan 0.000 0.533 58 Q N 0.186 119.980 119.800 -0.011 0.000 2.215 58 Q HA 0.418 4.758 4.340 -0.000 0.000 0.256 58 Q C -0.947 175.047 176.000 -0.011 0.000 0.972 58 Q CA -0.775 55.033 55.803 0.009 0.000 0.889 58 Q CB 1.109 29.875 28.738 0.048 0.000 1.281 58 Q HN 0.298 nan 8.270 nan 0.000 0.456 59 D N 2.002 122.407 120.400 0.008 0.000 2.313 59 D HA 0.288 4.928 4.640 -0.000 0.000 0.239 59 D C -0.334 175.926 176.300 -0.066 0.000 1.142 59 D CA -0.027 53.939 54.000 -0.058 0.000 0.847 59 D CB 0.916 41.687 40.800 -0.048 0.000 1.082 59 D HN 0.233 nan 8.370 nan 0.000 0.480 60 I N 2.031 122.498 120.570 -0.172 0.000 2.441 60 I HA 0.369 4.539 4.170 -0.000 0.000 0.295 60 I C -0.208 175.764 176.117 -0.242 0.000 0.994 60 I CA -0.831 60.420 61.300 -0.082 0.000 1.144 60 I CB 0.885 38.829 38.000 -0.093 0.000 1.314 60 I HN 0.120 nan 8.210 nan 0.000 0.445 61 F N 5.497 125.541 119.950 0.157 0.000 2.402 61 F HA 0.516 5.043 4.527 -0.000 0.000 0.355 61 F C 0.484 176.365 175.800 0.135 0.000 1.123 61 F CA -0.453 57.618 58.000 0.118 0.000 1.021 61 F CB 1.227 40.286 39.000 0.097 0.000 1.160 61 F HN 0.177 nan 8.300 nan 0.000 0.451 62 I N 4.658 125.362 120.570 0.224 0.000 2.440 62 I HA 0.374 4.544 4.170 -0.000 0.000 0.294 62 I C -0.237 175.978 176.117 0.162 0.000 0.995 62 I CA -0.557 60.851 61.300 0.179 0.000 1.306 62 I CB 1.369 39.425 38.000 0.092 0.000 1.407 62 I HN 0.415 nan 8.210 nan 0.000 0.501 63 I N 5.393 126.044 120.570 0.135 0.000 2.433 63 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 63 I C -0.539 175.622 176.117 0.074 0.000 1.001 63 I CA -0.703 60.651 61.300 0.089 0.000 1.119 63 I CB 1.552 39.585 38.000 0.056 0.000 1.289 63 I HN 0.441 nan 8.210 nan 0.000 0.438 64 Q N 4.510 124.350 119.800 0.066 0.000 2.285 64 Q HA 0.439 4.779 4.340 -0.000 0.000 0.269 64 Q C -0.749 175.282 176.000 0.051 0.000 1.030 64 Q CA -0.538 55.298 55.803 0.055 0.000 0.788 64 Q CB 2.795 31.565 28.738 0.054 0.000 1.266 64 Q HN 0.822 nan 8.270 nan 0.000 0.438 65 T N -0.798 113.781 114.554 0.041 0.000 2.945 65 T HA 0.796 5.146 4.350 -0.000 0.000 0.286 65 T C 0.311 175.039 174.700 0.047 0.000 1.025 65 T CA -0.857 61.272 62.100 0.048 0.000 1.039 65 T CB 1.041 69.922 68.868 0.022 0.000 1.068 65 T HN 0.497 nan 8.240 nan 0.000 0.497 66 I N -0.254 120.363 120.570 0.078 0.000 2.355 66 I HA 0.581 4.751 4.170 -0.000 0.000 0.288 66 I C -2.833 173.314 176.117 0.051 0.000 0.999 66 I CA -2.450 58.889 61.300 0.065 0.000 1.163 66 I CB 1.764 39.810 38.000 0.077 0.000 1.316 66 I HN 0.374 nan 8.210 nan 0.000 0.454 67 P HA 0.379 nan 4.420 nan 0.000 0.201 67 P C 0.043 177.345 177.300 0.004 0.000 1.882 67 P CA -0.428 62.677 63.100 0.008 0.000 1.129 67 P CB 1.273 32.974 31.700 0.003 0.000 1.794 68 R N 1.311 121.811 120.500 -0.001 0.000 1.354 68 R HA -0.183 4.157 4.340 -0.000 0.000 0.055 68 R C -0.009 176.285 176.300 -0.009 0.000 0.949 68 R CA 2.189 58.283 56.100 -0.010 0.000 1.971 68 R CB -2.626 27.669 30.300 -0.009 0.000 0.284 68 R HN 0.381 nan 8.270 nan 0.000 0.723 69 D N 1.533 121.934 120.400 0.000 0.000 2.545 69 D HA 0.123 4.763 4.640 -0.000 0.000 0.227 69 D C 1.205 177.512 176.300 0.011 0.000 1.150 69 D CA 0.759 54.763 54.000 0.007 0.000 1.046 69 D CB 0.448 41.255 40.800 0.012 0.000 1.098 69 D HN 0.229 nan 8.370 nan 0.000 0.502 70 V N 4.397 124.311 119.914 -0.000 0.000 2.379 70 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 70 V C 1.761 177.886 176.094 0.052 0.000 1.044 70 V CA 1.294 63.592 62.300 -0.004 0.000 1.036 70 V CB -0.209 31.558 31.823 -0.093 0.000 0.664 70 V HN 0.424 nan 8.190 nan 0.000 0.453 71 N N 0.238 118.985 118.700 0.080 0.000 2.192 71 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 71 N C 1.769 177.310 175.510 0.052 0.000 1.013 71 N CA 2.138 55.247 53.050 0.098 0.000 0.863 71 N CB -0.570 37.968 38.487 0.085 0.000 0.990 71 N HN 0.526 nan 8.380 nan 0.000 0.430 72 T N 0.262 114.838 114.554 0.038 0.000 2.937 72 T HA 0.151 4.501 4.350 -0.000 0.000 0.260 72 T C 1.929 176.645 174.700 0.028 0.000 1.051 72 T CA 0.775 62.893 62.100 0.030 0.000 1.141 72 T CB -0.143 68.742 68.868 0.028 0.000 0.879 72 T HN 0.297 nan 8.240 nan 0.000 0.459 73 A N 1.515 124.351 122.820 0.027 0.000 1.978 73 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 73 A C 2.565 180.160 177.584 0.018 0.000 1.170 73 A CA 1.875 53.926 52.037 0.022 0.000 0.636 73 A CB -0.940 18.070 19.000 0.016 0.000 0.810 73 A HN 0.490 nan 8.150 nan 0.000 0.448 74 V N -3.153 116.772 119.914 0.020 0.000 2.649 74 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 74 V C 2.099 178.198 176.094 0.009 0.000 1.054 74 V CA 1.713 64.019 62.300 0.009 0.000 1.073 74 V CB -0.570 31.258 31.823 0.007 0.000 0.699 74 V HN 0.400 nan 8.190 nan 0.000 0.463 75 M N 0.377 119.984 119.600 0.011 0.000 2.123 75 M HA -0.029 4.451 4.480 -0.000 0.000 0.263 75 M C 2.240 178.550 176.300 0.016 0.000 1.069 75 M CA 1.868 57.171 55.300 0.005 0.000 1.133 75 M CB -1.269 31.334 32.600 0.004 0.000 1.356 75 M HN 0.475 nan 8.290 nan 0.000 0.415 76 E N 0.529 120.742 120.200 0.022 0.000 2.108 76 E HA -0.269 4.081 4.350 -0.000 0.000 0.203 76 E C 1.957 178.575 176.600 0.030 0.000 1.022 76 E CA 1.490 57.907 56.400 0.027 0.000 0.823 76 E CB -0.323 29.396 29.700 0.031 0.000 0.744 76 E HN 0.207 nan 8.360 nan 0.000 0.456 77 L N 0.852 122.094 121.223 0.032 0.000 1.973 77 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 77 L C 2.154 179.050 176.870 0.043 0.000 1.073 77 L CA 1.541 56.405 54.840 0.041 0.000 0.746 77 L CB -0.744 41.343 42.059 0.046 0.000 0.891 77 L HN 0.126 nan 8.230 nan 0.000 0.433 78 L N -0.755 120.491 121.223 0.038 0.000 1.990 78 L HA -0.312 4.028 4.340 -0.000 0.000 0.213 78 L C 2.587 179.491 176.870 0.056 0.000 1.072 78 L CA 1.928 56.791 54.840 0.039 0.000 0.755 78 L CB -0.580 41.481 42.059 0.003 0.000 0.889 78 L HN 0.302 nan 8.230 nan 0.000 0.432 79 I N -0.887 119.708 120.570 0.042 0.000 2.151 79 I HA -0.396 3.774 4.170 -0.000 0.000 0.243 79 I C 2.654 178.814 176.117 0.072 0.000 1.080 79 I CA 1.754 63.095 61.300 0.068 0.000 1.339 79 I CB -0.187 37.837 38.000 0.039 0.000 1.039 79 I HN 0.382 nan 8.210 nan 0.000 0.409 80 M N 0.450 120.070 119.600 0.033 0.000 2.117 80 M HA -0.206 4.274 4.480 -0.000 0.000 0.262 80 M C 2.405 178.691 176.300 -0.024 0.000 1.065 80 M CA 2.131 57.427 55.300 -0.007 0.000 1.114 80 M CB -0.117 32.478 32.600 -0.007 0.000 1.361 80 M HN 0.265 nan 8.290 nan 0.000 0.408 81 A N -0.430 122.398 122.820 0.013 0.000 1.865 81 A HA -0.261 4.058 4.320 -0.000 0.000 0.217 81 A C 1.962 179.562 177.584 0.027 0.000 1.191 81 A CA 1.838 53.877 52.037 0.005 0.000 0.623 81 A CB -1.477 17.545 19.000 0.037 0.000 0.826 81 A HN 0.703 nan 8.150 nan 0.000 0.444 82 Y N 0.551 120.822 120.300 -0.049 0.000 2.207 82 Y HA -0.128 4.422 4.550 -0.000 0.000 0.287 82 Y C 2.685 178.552 175.900 -0.055 0.000 1.156 82 Y CA 1.085 59.160 58.100 -0.042 0.000 1.182 82 Y CB -0.516 37.928 38.460 -0.027 0.000 0.979 82 Y HN 0.314 nan 8.280 nan 0.000 0.521 83 A N -0.524 122.272 122.820 -0.039 0.000 1.969 83 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 83 A C 2.237 179.721 177.584 -0.167 0.000 1.169 83 A CA 1.507 53.471 52.037 -0.122 0.000 0.635 83 A CB -0.910 18.047 19.000 -0.071 0.000 0.810 83 A HN 0.514 nan 8.150 nan 0.000 0.445 84 L N -0.888 120.235 121.223 -0.167 0.000 2.179 84 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 84 L C 2.507 179.274 176.870 -0.171 0.000 1.096 84 L CA 1.556 56.277 54.840 -0.198 0.000 0.779 84 L CB -0.290 41.628 42.059 -0.235 0.000 0.922 84 L HN 0.454 nan 8.230 nan 0.000 0.443 85 K N 0.090 120.390 120.400 -0.167 0.000 2.026 85 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 85 K C 1.924 178.404 176.600 -0.200 0.000 1.048 85 K CA 1.938 58.126 56.287 -0.165 0.000 0.929 85 K CB -0.072 32.338 32.500 -0.150 0.000 0.713 85 K HN 0.163 nan 8.250 nan 0.000 0.439 86 T N 0.433 114.821 114.554 -0.277 0.000 2.833 86 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 86 T C 1.792 176.398 174.700 -0.156 0.000 1.054 86 T CA 1.149 63.102 62.100 -0.245 0.000 1.135 86 T CB -0.269 68.426 68.868 -0.288 0.000 0.869 86 T HN 0.378 nan 8.240 nan 0.000 0.466 87 A N 0.161 122.895 122.820 -0.145 0.000 2.239 87 A HA 0.269 4.589 4.320 -0.000 0.000 0.209 87 A C 1.369 178.898 177.584 -0.092 0.000 1.171 87 A CA 0.201 52.173 52.037 -0.108 0.000 0.768 87 A CB -1.044 17.888 19.000 -0.114 0.000 0.790 87 A HN 0.659 nan 8.150 nan 0.000 0.478 88 C N -1.870 117.370 119.300 -0.100 0.000 4.674 88 C HA -0.047 4.413 4.460 -0.000 0.000 0.304 88 C C 1.088 176.033 174.990 -0.075 0.000 1.240 88 C CA -0.747 58.223 59.018 -0.080 0.000 2.187 88 C CB -3.198 24.506 27.740 -0.060 0.000 1.202 88 C HN 1.174 nan 8.230 nan 0.000 0.756 89 A N 0.361 123.125 122.820 -0.094 0.000 2.488 89 A HA 0.464 4.784 4.320 -0.000 0.000 0.249 89 A C 1.358 178.894 177.584 -0.079 0.000 1.083 89 A CA 0.620 52.602 52.037 -0.092 0.000 0.768 89 A CB 0.333 19.260 19.000 -0.122 0.000 1.017 89 A HN 0.713 nan 8.150 nan 0.000 0.496 90 R N 2.310 122.770 120.500 -0.067 0.000 2.075 90 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 90 R C -0.101 176.152 176.300 -0.078 0.000 1.140 90 R CA 1.477 57.539 56.100 -0.062 0.000 0.928 90 R CB -0.110 30.158 30.300 -0.052 0.000 0.834 90 R HN 0.891 nan 8.270 nan 0.000 0.429 91 N N 0.220 118.862 118.700 -0.097 0.000 2.314 91 N HA 0.296 5.036 4.740 -0.000 0.000 0.294 91 N C -1.286 174.122 175.510 -0.169 0.000 1.029 91 N CA -0.415 52.560 53.050 -0.125 0.000 0.845 91 N CB 2.138 40.548 38.487 -0.128 0.000 1.321 91 N HN 0.093 nan 8.380 nan 0.000 0.481 92 I N 3.577 124.050 120.570 -0.162 0.000 2.359 92 I HA 0.346 4.516 4.170 -0.000 0.000 0.284 92 I C -0.749 175.263 176.117 -0.174 0.000 1.018 92 I CA -0.583 60.614 61.300 -0.172 0.000 1.173 92 I CB 0.838 38.754 38.000 -0.139 0.000 1.326 92 I HN 0.301 nan 8.210 nan 0.000 0.462 93 I N 5.570 126.016 120.570 -0.206 0.000 2.339 93 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 93 I C 0.789 176.888 176.117 -0.029 0.000 0.994 93 I CA -0.056 61.166 61.300 -0.130 0.000 1.191 93 I CB 1.633 39.521 38.000 -0.187 0.000 1.343 93 I HN 0.543 nan 8.210 nan 0.000 0.458 94 G N 5.933 114.703 108.800 -0.050 0.000 2.327 94 G HA2 0.495 4.455 3.960 -0.000 0.000 0.302 94 G HA3 0.495 4.455 3.960 -0.000 0.000 0.302 94 G C -0.469 174.459 174.900 0.047 0.000 1.113 94 G CA -0.320 44.797 45.100 0.029 0.000 0.921 94 G HN 0.382 nan 8.290 nan 0.000 0.425 95 V N 4.436 124.408 119.914 0.097 0.000 2.288 95 V HA 0.267 4.387 4.120 -0.000 0.000 0.266 95 V C -0.266 175.878 176.094 0.083 0.000 1.048 95 V CA -0.413 61.935 62.300 0.080 0.000 0.842 95 V CB 0.431 32.303 31.823 0.081 0.000 1.064 95 V HN 0.607 nan 8.190 nan 0.000 0.472 96 I N 7.403 128.031 120.570 0.098 0.000 2.621 96 I HA 0.327 4.497 4.170 -0.000 0.000 0.276 96 I C -1.734 174.467 176.117 0.140 0.000 1.118 96 I CA -1.609 59.772 61.300 0.134 0.000 1.159 96 I CB 1.435 39.578 38.000 0.237 0.000 1.357 96 I HN 0.337 nan 8.210 nan 0.000 0.513 97 P HA -0.213 nan 4.420 nan 0.000 0.212 97 P C 0.030 177.516 177.300 0.311 0.000 1.178 97 P CA 1.282 64.487 63.100 0.175 0.000 0.915 97 P CB 0.029 31.807 31.700 0.129 0.000 0.788 98 Y N 0.295 120.682 120.300 0.145 0.000 2.404 98 Y HA 0.356 4.906 4.550 -0.000 0.000 0.344 98 Y C -0.659 175.251 175.900 0.017 0.000 0.995 98 Y CA -1.930 56.139 58.100 -0.051 0.000 1.201 98 Y CB -0.569 37.854 38.460 -0.062 0.000 1.151 98 Y HN -0.200 nan 8.280 nan 0.000 0.517 99 F N 10.489 130.090 119.950 -0.582 0.000 2.444 99 F HA 0.403 4.930 4.527 -0.000 0.000 0.360 99 F C -1.967 173.311 175.800 -0.869 0.000 1.106 99 F CA -2.295 55.414 58.000 -0.484 0.000 1.170 99 F CB 0.538 39.449 39.000 -0.149 0.000 1.113 99 F HN 0.459 nan 8.300 nan 0.000 0.521 100 P HA 0.017 nan 4.420 nan 0.000 0.274 100 P C -0.606 176.468 177.300 -0.376 0.000 1.246 100 P CA 0.230 62.882 63.100 -0.747 0.000 0.795 100 P CB 0.528 31.975 31.700 -0.421 0.000 1.006 101 Y N -1.482 118.676 120.300 -0.236 0.000 4.705 101 Y HA -0.299 4.251 4.550 -0.000 0.000 0.226 101 Y C 1.998 177.905 175.900 0.012 0.000 1.039 101 Y CA 1.373 59.419 58.100 -0.090 0.000 1.968 101 Y CB -2.867 35.536 38.460 -0.095 0.000 1.614 101 Y HN 0.428 nan 8.280 nan 0.000 0.619 102 S N -1.187 114.569 115.700 0.093 0.000 2.453 102 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 102 S C 1.667 176.357 174.600 0.149 0.000 1.005 102 S CA 1.174 59.506 58.200 0.220 0.000 0.949 102 S CB -0.057 63.269 63.200 0.210 0.000 0.774 102 S HN 0.514 nan 8.310 nan 0.000 0.510 103 K N 1.489 121.896 120.400 0.011 0.000 2.288 103 K HA 0.101 4.420 4.320 -0.000 0.000 0.201 103 K C 1.301 177.953 176.600 0.086 0.000 1.048 103 K CA 0.679 56.909 56.287 -0.096 0.000 0.956 103 K CB -0.118 32.297 32.500 -0.141 0.000 0.746 103 K HN 0.521 nan 8.250 nan 0.000 0.461 104 Q N 0.530 120.418 119.800 0.146 0.000 2.945 104 Q HA 0.056 4.396 4.340 -0.000 0.000 0.323 104 Q C 0.447 176.577 176.000 0.215 0.000 1.188 104 Q CA 0.169 56.077 55.803 0.174 0.000 0.929 104 Q CB 0.293 29.155 28.738 0.207 0.000 1.531 104 Q HN 0.291 nan 8.270 nan 0.000 0.444 105 S N -1.138 114.724 115.700 0.270 0.000 2.499 105 S HA 0.072 4.542 4.470 -0.000 0.000 0.225 105 S C 0.676 175.460 174.600 0.307 0.000 1.050 105 S CA -0.244 58.195 58.200 0.399 0.000 0.928 105 S CB 0.382 63.852 63.200 0.450 0.000 0.803 105 S HN 0.181 nan 8.310 nan 0.000 0.506 106 K N 0.771 121.301 120.400 0.216 0.000 2.118 106 K HA 0.409 4.729 4.320 -0.000 0.000 0.240 106 K C -0.462 176.192 176.600 0.090 0.000 1.035 106 K CA -0.372 55.999 56.287 0.141 0.000 0.899 106 K CB 0.402 32.973 32.500 0.118 0.000 1.085 106 K HN 0.251 nan 8.250 nan 0.000 0.498 107 M N 1.937 121.569 119.600 0.054 0.000 2.129 107 M HA 0.164 4.644 4.480 -0.000 0.000 0.348 107 M C 0.378 176.699 176.300 0.035 0.000 1.116 107 M CA -0.468 54.851 55.300 0.030 0.000 1.022 107 M CB 0.852 33.455 32.600 0.005 0.000 1.599 107 M HN 0.456 nan 8.290 nan 0.000 0.449 108 R N 3.545 124.066 120.500 0.036 0.000 2.027 108 R HA 0.228 4.568 4.340 -0.000 0.000 0.191 108 R C 0.782 177.095 176.300 0.022 0.000 1.221 108 R CA 0.899 57.019 56.100 0.033 0.000 1.133 108 R CB -0.889 29.432 30.300 0.036 0.000 0.770 108 R HN 0.531 nan 8.270 nan 0.000 0.515 109 K N 0.337 120.747 120.400 0.018 0.000 3.844 109 K HA 0.259 4.579 4.320 -0.000 0.000 0.187 109 K C 1.740 178.344 176.600 0.007 0.000 1.145 109 K CA 0.050 56.345 56.287 0.012 0.000 1.712 109 K CB -0.220 32.287 32.500 0.012 0.000 2.385 109 K HN -0.016 nan 8.250 nan 0.000 0.570 110 R N 0.698 121.200 120.500 0.004 0.000 2.319 110 R HA 0.116 4.456 4.340 -0.000 0.000 0.204 110 R C 0.921 177.218 176.300 -0.004 0.000 0.954 110 R CA 0.161 56.260 56.100 -0.002 0.000 1.066 110 R CB -0.450 29.849 30.300 -0.003 0.000 0.991 110 R HN 0.532 nan 8.270 nan 0.000 0.486 111 G N -0.146 108.654 108.800 0.000 0.000 2.466 111 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.204 111 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.204 111 G C -0.349 174.543 174.900 -0.012 0.000 1.600 111 G CA 0.388 45.488 45.100 -0.001 0.000 1.038 111 G HN 0.390 nan 8.290 nan 0.000 0.515 112 S N -2.288 113.405 115.700 -0.012 0.000 2.567 112 S HA 0.414 4.884 4.470 -0.000 0.000 0.270 112 S C -0.614 173.968 174.600 -0.031 0.000 1.152 112 S CA -0.804 57.376 58.200 -0.034 0.000 0.835 112 S CB 1.252 64.420 63.200 -0.053 0.000 1.115 112 S HN 0.537 nan 8.310 nan 0.000 0.459 113 I N 3.239 123.767 120.570 -0.070 0.000 2.270 113 I HA 0.072 4.242 4.170 -0.000 0.000 0.294 113 I C 1.721 177.778 176.117 -0.100 0.000 1.164 113 I CA -0.367 60.882 61.300 -0.084 0.000 1.680 113 I CB 0.265 38.140 38.000 -0.208 0.000 1.494 113 I HN 0.702 nan 8.210 nan 0.000 0.767 114 V N 1.729 121.620 119.914 -0.038 0.000 3.078 114 V HA -0.207 3.913 4.120 -0.000 0.000 0.265 114 V C 2.040 178.098 176.094 -0.060 0.000 1.122 114 V CA 1.512 63.757 62.300 -0.092 0.000 1.141 114 V CB -0.353 31.383 31.823 -0.144 0.000 0.735 114 V HN 0.895 nan 8.190 nan 0.000 0.498 115 C N 0.590 119.939 119.300 0.081 0.000 2.435 115 C HA -0.030 4.430 4.460 -0.000 0.000 0.279 115 C C 2.686 177.771 174.990 0.159 0.000 1.321 115 C CA 1.543 60.711 59.018 0.249 0.000 1.752 115 C CB -0.811 27.216 27.740 0.479 0.000 1.959 115 C HN 0.809 nan 8.230 nan 0.000 0.500 116 K N 0.628 120.951 120.400 -0.129 0.000 2.044 116 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 116 K C 1.871 178.338 176.600 -0.223 0.000 1.049 116 K CA 1.540 57.620 56.287 -0.345 0.000 0.945 116 K CB -0.851 31.234 32.500 -0.692 0.000 0.724 116 K HN 0.354 nan 8.250 nan 0.000 0.440 117 L N 0.900 122.009 121.223 -0.189 0.000 1.997 117 L HA -0.165 4.174 4.340 -0.000 0.000 0.216 117 L C 2.065 178.861 176.870 -0.123 0.000 1.074 117 L CA 1.822 56.570 54.840 -0.153 0.000 0.763 117 L CB -0.991 40.972 42.059 -0.160 0.000 0.890 117 L HN 0.400 nan 8.230 nan 0.000 0.434 118 L N -0.109 121.049 121.223 -0.109 0.000 2.046 118 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 118 L C 2.469 179.366 176.870 0.044 0.000 1.077 118 L CA 2.082 56.891 54.840 -0.052 0.000 0.747 118 L CB -1.137 40.883 42.059 -0.064 0.000 0.896 118 L HN 0.338 nan 8.230 nan 0.000 0.432 119 A N -2.018 120.777 122.820 -0.043 0.000 2.067 119 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 119 A C 2.361 179.859 177.584 -0.144 0.000 1.158 119 A CA 1.662 53.532 52.037 -0.278 0.000 0.661 119 A CB -0.598 17.754 19.000 -1.080 0.000 0.801 119 A HN 0.518 nan 8.150 nan 0.000 0.452 120 S N -0.531 115.108 115.700 -0.101 0.000 2.377 120 S HA -0.038 4.432 4.470 -0.000 0.000 0.223 120 S C 2.006 176.626 174.600 0.034 0.000 1.030 120 S CA 1.465 59.641 58.200 -0.041 0.000 0.970 120 S CB -0.313 62.845 63.200 -0.071 0.000 0.830 120 S HN 0.602 nan 8.310 nan 0.000 0.473 121 M N 0.658 120.268 119.600 0.017 0.000 2.132 121 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 121 M C 1.719 178.069 176.300 0.083 0.000 1.065 121 M CA 0.962 56.274 55.300 0.019 0.000 1.122 121 M CB -0.526 32.059 32.600 -0.025 0.000 1.365 121 M HN 0.205 nan 8.290 nan 0.000 0.411 122 L N 0.601 121.917 121.223 0.156 0.000 2.081 122 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 122 L C 2.729 179.768 176.870 0.282 0.000 1.080 122 L CA 2.113 57.104 54.840 0.252 0.000 0.754 122 L CB -1.475 40.846 42.059 0.435 0.000 0.893 122 L HN 0.271 nan 8.230 nan 0.000 0.433 123 A N -1.688 121.348 122.820 0.360 0.000 1.898 123 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 123 A C 2.312 180.006 177.584 0.183 0.000 1.183 123 A CA 0.864 53.119 52.037 0.363 0.000 0.622 123 A CB -0.262 19.007 19.000 0.448 0.000 0.824 123 A HN 0.171 nan 8.150 nan 0.000 0.444 124 K N 0.213 120.692 120.400 0.132 0.000 2.074 124 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 124 K C 2.061 178.729 176.600 0.113 0.000 1.048 124 K CA 1.432 57.771 56.287 0.086 0.000 0.926 124 K CB -0.736 31.779 32.500 0.024 0.000 0.713 124 K HN 0.439 nan 8.250 nan 0.000 0.444 125 A N 0.190 123.072 122.820 0.102 0.000 2.225 125 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 125 A C 0.933 178.634 177.584 0.196 0.000 1.164 125 A CA 1.258 53.400 52.037 0.174 0.000 0.710 125 A CB -0.465 18.596 19.000 0.102 0.000 0.780 125 A HN 0.418 nan 8.150 nan 0.000 0.473 126 G N -1.541 107.331 108.800 0.120 0.000 2.756 126 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.272 126 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.272 126 G C -0.611 174.264 174.900 -0.042 0.000 1.128 126 G CA -0.009 45.118 45.100 0.045 0.000 1.145 126 G HN 0.573 nan 8.290 nan 0.000 0.545 127 L N 0.896 122.051 121.223 -0.114 0.000 2.305 127 L HA 0.661 5.001 4.340 -0.000 0.000 0.284 127 L C 1.619 178.141 176.870 -0.580 0.000 1.013 127 L CA 0.357 55.010 54.840 -0.311 0.000 0.819 127 L CB 1.581 43.449 42.059 -0.318 0.000 1.227 127 L HN 0.278 nan 8.230 nan 0.000 0.417 128 T N 2.411 116.735 114.554 -0.383 0.000 2.777 128 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 128 T C -0.089 174.416 174.700 -0.325 0.000 1.040 128 T CA 1.714 63.651 62.100 -0.270 0.000 1.141 128 T CB -0.213 68.582 68.868 -0.122 0.000 0.868 128 T HN 0.826 nan 8.240 nan 0.000 0.444 129 H N -1.580 117.152 119.070 -0.563 0.000 2.951 129 H HA 0.475 5.031 4.556 -0.000 0.000 0.292 129 H C -1.633 173.631 175.328 -0.106 0.000 1.412 129 H CA -1.428 54.449 56.048 -0.285 0.000 1.206 129 H CB 0.425 30.219 29.762 0.053 0.000 1.862 129 H HN 0.119 nan 8.280 nan 0.000 0.502 130 I N 0.788 121.210 120.570 -0.247 0.000 2.530 130 I HA 0.576 4.746 4.170 -0.000 0.000 0.297 130 I C -1.144 174.727 176.117 -0.410 0.000 1.011 130 I CA -0.902 60.213 61.300 -0.309 0.000 1.107 130 I CB 1.574 39.523 38.000 -0.084 0.000 1.285 130 I HN 0.605 nan 8.210 nan 0.000 0.436 131 I N 4.905 125.318 120.570 -0.262 0.000 2.385 131 I HA 0.568 4.737 4.170 -0.000 0.000 0.294 131 I C 0.320 176.400 176.117 -0.062 0.000 0.988 131 I CA -0.235 60.996 61.300 -0.115 0.000 1.265 131 I CB 1.710 39.695 38.000 -0.024 0.000 1.388 131 I HN 0.836 nan 8.210 nan 0.000 0.480 132 T N 5.997 120.524 114.554 -0.045 0.000 2.731 132 T HA 0.594 4.944 4.350 -0.000 0.000 0.300 132 T C -1.346 173.374 174.700 0.033 0.000 1.283 132 T CA -0.677 61.427 62.100 0.006 0.000 1.005 132 T CB 1.643 70.491 68.868 -0.032 0.000 1.420 132 T HN 0.461 nan 8.240 nan 0.000 0.503 133 M N 2.042 121.716 119.600 0.123 0.000 2.395 133 M HA 0.362 4.842 4.480 -0.000 0.000 0.307 133 M C -0.861 175.603 176.300 0.273 0.000 1.091 133 M CA -0.494 54.887 55.300 0.134 0.000 0.919 133 M CB 1.820 34.468 32.600 0.080 0.000 1.662 133 M HN 0.744 nan 8.290 nan 0.000 0.440 134 D N 2.824 123.327 120.400 0.172 0.000 2.810 134 D HA -0.171 4.469 4.640 -0.000 0.000 0.224 134 D C -0.487 176.003 176.300 0.317 0.000 1.222 134 D CA 0.777 54.909 54.000 0.220 0.000 0.698 134 D CB -0.936 39.968 40.800 0.174 0.000 0.961 134 D HN 0.558 nan 8.370 nan 0.000 0.403 135 L N 0.483 121.823 121.223 0.196 0.000 2.628 135 L HA -0.169 4.171 4.340 -0.000 0.000 0.292 135 L C 2.297 179.289 176.870 0.203 0.000 1.250 135 L CA 0.103 55.039 54.840 0.159 0.000 0.892 135 L CB 0.276 42.360 42.059 0.041 0.000 1.138 135 L HN 0.307 nan 8.230 nan 0.000 0.502 136 H N 1.937 121.084 119.070 0.128 0.000 2.357 136 H HA -0.110 4.446 4.556 -0.000 0.000 0.296 136 H C 0.037 175.416 175.328 0.085 0.000 1.108 136 H CA 1.666 57.792 56.048 0.129 0.000 1.273 136 H CB 0.356 30.202 29.762 0.139 0.000 1.367 136 H HN 0.464 nan 8.280 nan 0.000 0.498 137 Q N -0.623 119.174 119.800 -0.005 0.000 2.315 137 Q HA 0.195 4.535 4.340 -0.000 0.000 0.273 137 Q C 0.445 176.408 176.000 -0.062 0.000 1.053 137 Q CA -0.548 55.201 55.803 -0.090 0.000 0.817 137 Q CB 1.958 30.637 28.738 -0.098 0.000 1.326 137 Q HN 0.291 nan 8.270 nan 0.000 0.423 138 K N 0.921 121.295 120.400 -0.044 0.000 2.217 138 K HA -0.114 4.205 4.320 -0.000 0.000 0.202 138 K C 1.304 177.861 176.600 -0.073 0.000 1.051 138 K CA 1.117 57.386 56.287 -0.030 0.000 0.952 138 K CB 0.405 32.908 32.500 0.005 0.000 0.736 138 K HN 0.540 nan 8.250 nan 0.000 0.453 139 E N 1.437 121.587 120.200 -0.084 0.000 2.160 139 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 139 E C 1.931 178.361 176.600 -0.282 0.000 0.991 139 E CA 1.109 57.446 56.400 -0.105 0.000 0.810 139 E CB -0.554 29.121 29.700 -0.041 0.000 0.742 139 E HN 0.412 nan 8.360 nan 0.000 0.466 140 I N 1.588 121.877 120.570 -0.468 0.000 2.423 140 I HA -0.300 3.870 4.170 -0.000 0.000 0.254 140 I C 2.876 178.620 176.117 -0.621 0.000 1.151 140 I CA 1.296 61.928 61.300 -1.113 0.000 1.421 140 I CB -0.459 37.133 38.000 -0.680 0.000 1.079 140 I HN 0.122 nan 8.210 nan 0.000 0.431 141 Q N 1.246 120.905 119.800 -0.234 0.000 2.248 141 Q HA -0.213 4.127 4.340 -0.000 0.000 0.208 141 Q C 2.195 178.220 176.000 0.042 0.000 0.984 141 Q CA 1.778 57.541 55.803 -0.065 0.000 0.875 141 Q CB -0.274 28.417 28.738 -0.078 0.000 0.910 141 Q HN 0.601 nan 8.270 nan 0.000 0.433 142 G N -0.318 108.472 108.800 -0.016 0.000 2.448 142 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 142 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 142 G C 0.824 175.846 174.900 0.203 0.000 1.127 142 G CA 0.419 45.571 45.100 0.085 0.000 0.766 142 G HN 0.355 nan 8.290 nan 0.000 0.552 143 F N 0.508 120.447 119.950 -0.019 0.000 2.333 143 F HA 0.215 4.742 4.527 -0.000 0.000 0.300 143 F C 0.728 176.293 175.800 -0.392 0.000 1.083 143 F CA -0.822 57.042 58.000 -0.226 0.000 1.395 143 F CB -1.007 37.775 39.000 -0.365 0.000 1.056 143 F HN -0.055 nan 8.300 nan 0.000 0.529 144 F N 0.332 120.209 119.950 -0.122 0.000 2.411 144 F HA 0.205 4.732 4.527 -0.000 0.000 0.350 144 F C 1.503 177.062 175.800 -0.401 0.000 1.114 144 F CA -0.736 56.996 58.000 -0.447 0.000 1.135 144 F CB 0.847 39.451 39.000 -0.660 0.000 1.120 144 F HN -0.221 nan 8.300 nan 0.000 0.495 145 S N 2.343 117.864 115.700 -0.299 0.000 2.701 145 S HA 0.189 4.659 4.470 -0.000 0.000 0.220 145 S C -0.238 174.373 174.600 0.018 0.000 0.954 145 S CA -0.210 57.934 58.200 -0.095 0.000 0.936 145 S CB -1.156 62.035 63.200 -0.014 0.000 0.777 145 S HN 0.444 nan 8.310 nan 0.000 0.518 146 F N -2.070 117.988 119.950 0.180 0.000 2.664 146 F HA 0.864 5.391 4.527 -0.000 0.000 0.317 146 F C -3.393 172.493 175.800 0.144 0.000 1.108 146 F CA -3.481 54.606 58.000 0.144 0.000 0.957 146 F CB -0.343 38.749 39.000 0.154 0.000 1.365 146 F HN -0.296 nan 8.300 nan 0.000 0.475 147 P HA 0.330 nan 4.420 nan 0.000 0.268 147 P C -1.041 176.502 177.300 0.405 0.000 1.208 147 P CA -0.143 63.151 63.100 0.324 0.000 0.777 147 P CB 0.982 32.806 31.700 0.206 0.000 0.875 148 V N 1.840 121.877 119.914 0.205 0.000 2.925 148 V HA 0.369 4.489 4.120 -0.000 0.000 0.311 148 V C -0.743 175.426 176.094 0.126 0.000 1.104 148 V CA -0.526 61.799 62.300 0.041 0.000 0.954 148 V CB 2.533 34.230 31.823 -0.211 0.000 1.022 148 V HN 0.461 nan 8.190 nan 0.000 0.427 149 D N 2.829 123.292 120.400 0.105 0.000 2.462 149 D HA 0.207 4.847 4.640 -0.000 0.000 0.245 149 D C -0.850 175.538 176.300 0.148 0.000 1.122 149 D CA -0.268 53.896 54.000 0.274 0.000 0.864 149 D CB 1.828 42.809 40.800 0.303 0.000 1.098 149 D HN 0.549 nan 8.370 nan 0.000 0.541 150 N N 3.949 122.782 118.700 0.221 0.000 2.767 150 N HA 0.142 4.882 4.740 -0.000 0.000 0.238 150 N C -0.570 174.937 175.510 -0.006 0.000 1.083 150 N CA -0.252 52.848 53.050 0.083 0.000 0.964 150 N CB 0.164 38.700 38.487 0.082 0.000 1.252 150 N HN 0.325 nan 8.380 nan 0.000 0.512 151 L N 1.669 122.820 121.223 -0.121 0.000 2.436 151 L HA 0.403 4.743 4.340 -0.000 0.000 0.265 151 L C 1.217 178.010 176.870 -0.129 0.000 1.168 151 L CA -0.622 54.057 54.840 -0.269 0.000 0.815 151 L CB 0.587 42.516 42.059 -0.218 0.000 1.109 151 L HN 0.241 nan 8.230 nan 0.000 0.462 152 R N 0.825 121.238 120.500 -0.145 0.000 2.540 152 R HA 0.460 4.800 4.340 -0.000 0.000 0.287 152 R C 0.289 176.583 176.300 -0.010 0.000 0.980 152 R CA -0.243 55.833 56.100 -0.039 0.000 0.966 152 R CB 1.790 32.075 30.300 -0.025 0.000 1.106 152 R HN 0.803 nan 8.270 nan 0.000 0.480 153 A N 1.201 124.034 122.820 0.022 0.000 2.252 153 A HA 0.016 4.336 4.320 -0.000 0.000 0.213 153 A C 1.660 179.316 177.584 0.120 0.000 1.188 153 A CA 0.273 52.335 52.037 0.042 0.000 0.863 153 A CB 0.097 19.084 19.000 -0.023 0.000 0.893 153 A HN 0.725 nan 8.150 nan 0.000 0.495 154 S N 1.797 117.544 115.700 0.078 0.000 2.380 154 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 154 S C -0.359 174.209 174.600 -0.053 0.000 1.050 154 S CA 1.964 60.134 58.200 -0.050 0.000 1.100 154 S CB -1.751 61.333 63.200 -0.193 0.000 0.984 154 S HN 0.436 nan 8.310 nan 0.000 0.434 155 P HA -0.160 nan 4.420 nan 0.000 0.219 155 P C 1.095 178.351 177.300 -0.073 0.000 1.161 155 P CA 1.393 64.457 63.100 -0.061 0.000 0.909 155 P CB -0.178 31.503 31.700 -0.032 0.000 0.793 156 F N -1.601 118.320 119.950 -0.048 0.000 2.098 156 F HA -0.059 4.468 4.527 -0.000 0.000 0.294 156 F C 2.476 178.284 175.800 0.014 0.000 1.107 156 F CA 1.059 59.048 58.000 -0.018 0.000 1.234 156 F CB -1.395 37.593 39.000 -0.021 0.000 1.002 156 F HN -0.224 nan 8.300 nan 0.000 0.472 157 L N -0.736 120.623 121.223 0.226 0.000 2.042 157 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 157 L C 2.410 179.379 176.870 0.166 0.000 1.076 157 L CA 0.805 55.761 54.840 0.194 0.000 0.749 157 L CB -0.730 41.473 42.059 0.240 0.000 0.893 157 L HN 0.154 nan 8.230 nan 0.000 0.432 158 L N -0.640 120.589 121.223 0.009 0.000 2.012 158 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 158 L C 2.701 179.509 176.870 -0.105 0.000 1.073 158 L CA 1.664 56.438 54.840 -0.110 0.000 0.748 158 L CB -0.921 40.992 42.059 -0.243 0.000 0.891 158 L HN 0.282 nan 8.230 nan 0.000 0.431 159 Q N -1.350 118.402 119.800 -0.080 0.000 2.061 159 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 159 Q C 2.311 178.275 176.000 -0.059 0.000 0.984 159 Q CA 1.959 57.701 55.803 -0.101 0.000 0.846 159 Q CB -0.572 28.098 28.738 -0.112 0.000 0.902 159 Q HN 0.595 nan 8.270 nan 0.000 0.421 160 Y N 0.763 121.023 120.300 -0.066 0.000 2.207 160 Y HA -0.237 4.313 4.550 -0.000 0.000 0.287 160 Y C 2.010 177.862 175.900 -0.081 0.000 1.156 160 Y CA 1.198 59.278 58.100 -0.035 0.000 1.182 160 Y CB -0.179 38.298 38.460 0.028 0.000 0.979 160 Y HN 0.067 nan 8.280 nan 0.000 0.521 161 I N 0.529 121.051 120.570 -0.080 0.000 2.091 161 I HA -0.356 3.814 4.170 -0.000 0.000 0.239 161 I C 1.736 177.559 176.117 -0.491 0.000 1.061 161 I CA 1.848 62.998 61.300 -0.251 0.000 1.317 161 I CB -1.518 36.353 38.000 -0.215 0.000 1.031 161 I HN 0.400 nan 8.210 nan 0.000 0.401 162 Q N 0.069 119.508 119.800 -0.601 0.000 2.329 162 Q HA -0.062 4.278 4.340 -0.000 0.000 0.208 162 Q C 1.658 177.481 176.000 -0.294 0.000 0.934 162 Q CA 0.093 55.479 55.803 -0.696 0.000 0.951 162 Q CB 0.299 28.631 28.738 -0.676 0.000 1.017 162 Q HN 0.498 nan 8.270 nan 0.000 0.490 163 E N 1.101 121.128 120.200 -0.288 0.000 2.182 163 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 163 E C 0.331 176.807 176.600 -0.207 0.000 0.933 163 E CA 0.739 57.016 56.400 -0.204 0.000 0.940 163 E CB 0.778 30.369 29.700 -0.181 0.000 0.945 163 E HN 0.059 nan 8.360 nan 0.000 0.477 164 E N 0.815 120.790 120.200 -0.375 0.000 4.017 164 E HA 0.303 4.653 4.350 -0.000 0.000 0.205 164 E C -0.724 175.697 176.600 -0.299 0.000 1.054 164 E CA -0.145 56.097 56.400 -0.264 0.000 1.398 164 E CB 0.682 30.283 29.700 -0.165 0.000 1.164 164 E HN 0.276 nan 8.360 nan 0.000 0.445 165 I N 2.626 123.013 120.570 -0.304 0.000 2.306 165 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 165 I C -2.238 173.848 176.117 -0.051 0.000 1.036 165 I CA -2.026 59.137 61.300 -0.228 0.000 1.221 165 I CB 1.084 38.817 38.000 -0.444 0.000 1.385 165 I HN -0.248 nan 8.210 nan 0.000 0.472 166 P HA 0.020 nan 4.420 nan 0.000 0.263 166 P C -0.310 177.020 177.300 0.050 0.000 1.195 166 P CA 0.193 63.326 63.100 0.054 0.000 0.762 166 P CB 0.183 31.936 31.700 0.087 0.000 0.799 167 N N 1.559 120.278 118.700 0.031 0.000 2.740 167 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 167 N C 0.816 176.269 175.510 -0.096 0.000 1.062 167 N CA 0.832 53.853 53.050 -0.048 0.000 0.704 167 N CB -1.732 36.764 38.487 0.015 0.000 0.968 167 N HN 0.637 nan 8.380 nan 0.000 0.547 168 Y N 0.848 121.099 120.300 -0.082 0.000 2.193 168 Y HA -0.193 4.357 4.550 -0.000 0.000 0.285 168 Y C 2.173 178.035 175.900 -0.064 0.000 1.166 168 Y CA 1.582 59.613 58.100 -0.115 0.000 1.181 168 Y CB -0.372 38.009 38.460 -0.132 0.000 0.976 168 Y HN 0.173 nan 8.280 nan 0.000 0.520 169 R N 1.036 121.113 120.500 -0.704 0.000 2.159 169 R HA -0.232 4.108 4.340 -0.000 0.000 0.237 169 R C 1.458 177.664 176.300 -0.157 0.000 1.131 169 R CA 1.631 57.473 56.100 -0.430 0.000 0.982 169 R CB -1.386 28.605 30.300 -0.515 0.000 0.868 169 R HN 0.596 nan 8.270 nan 0.000 0.453 170 N N 1.176 119.809 118.700 -0.111 0.000 2.515 170 N HA -0.002 4.738 4.740 -0.000 0.000 0.185 170 N C 0.003 175.518 175.510 0.008 0.000 1.109 170 N CA 0.252 53.293 53.050 -0.015 0.000 0.903 170 N CB 0.244 38.760 38.487 0.048 0.000 0.969 170 N HN 0.260 nan 8.380 nan 0.000 0.450 171 A N 0.683 123.494 122.820 -0.015 0.000 2.346 171 A HA 0.378 4.698 4.320 -0.000 0.000 0.252 171 A C -0.257 177.335 177.584 0.013 0.000 1.089 171 A CA -0.259 51.769 52.037 -0.016 0.000 0.797 171 A CB 1.206 20.191 19.000 -0.025 0.000 1.047 171 A HN 0.048 nan 8.150 nan 0.000 0.494 172 V N 2.602 122.523 119.914 0.012 0.000 2.525 172 V HA 0.491 4.611 4.120 -0.000 0.000 0.299 172 V C -0.871 175.243 176.094 0.033 0.000 1.034 172 V CA -0.677 61.640 62.300 0.028 0.000 0.863 172 V CB 1.093 32.931 31.823 0.026 0.000 0.999 172 V HN 0.722 nan 8.190 nan 0.000 0.423 173 I N 7.162 127.760 120.570 0.047 0.000 2.618 173 I HA 0.265 4.434 4.170 -0.000 0.000 0.284 173 I C 0.193 176.327 176.117 0.027 0.000 1.146 173 I CA 0.946 62.274 61.300 0.046 0.000 1.425 173 I CB 1.233 39.278 38.000 0.075 0.000 1.383 173 I HN 0.426 nan 8.210 nan 0.000 0.562 174 V N 5.912 125.835 119.914 0.014 0.000 2.769 174 V HA 0.809 4.929 4.120 -0.000 0.000 0.312 174 V C -0.096 175.989 176.094 -0.014 0.000 1.061 174 V CA -0.945 61.359 62.300 0.007 0.000 0.931 174 V CB 1.815 33.646 31.823 0.014 0.000 1.010 174 V HN 0.793 nan 8.190 nan 0.000 0.433 175 A N 2.354 125.163 122.820 -0.018 0.000 2.273 175 A HA 0.484 4.804 4.320 -0.000 0.000 0.315 175 A C 0.954 178.505 177.584 -0.055 0.000 1.256 175 A CA -0.513 51.501 52.037 -0.038 0.000 0.851 175 A CB 0.796 19.779 19.000 -0.028 0.000 1.172 175 A HN 0.922 nan 8.150 nan 0.000 0.508 176 K N 1.535 121.867 120.400 -0.112 0.000 2.173 176 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 176 K C 0.688 177.216 176.600 -0.119 0.000 1.046 176 K CA 1.915 58.090 56.287 -0.185 0.000 0.929 176 K CB -0.074 32.175 32.500 -0.420 0.000 0.720 176 K HN 0.934 nan 8.250 nan 0.000 0.453 177 S N -2.981 112.670 115.700 -0.081 0.000 2.615 177 S HA 0.299 4.769 4.470 -0.000 0.000 0.269 177 S C -2.588 171.998 174.600 -0.023 0.000 1.161 177 S CA -1.327 56.853 58.200 -0.032 0.000 0.817 177 S CB 1.848 65.027 63.200 -0.036 0.000 1.131 177 S HN -0.218 nan 8.310 nan 0.000 0.467 178 P HA -0.149 nan 4.420 nan 0.000 0.216 178 P C 1.039 178.323 177.300 -0.027 0.000 1.157 178 P CA 2.009 65.087 63.100 -0.036 0.000 0.880 178 P CB -0.211 31.456 31.700 -0.056 0.000 0.791 179 D N -0.704 119.686 120.400 -0.018 0.000 2.203 179 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 179 D C 1.546 177.832 176.300 -0.023 0.000 0.997 179 D CA 1.420 55.410 54.000 -0.016 0.000 0.863 179 D CB -0.501 40.302 40.800 0.005 0.000 0.928 179 D HN 0.078 nan 8.370 nan 0.000 0.458 180 A N -0.594 122.213 122.820 -0.022 0.000 2.251 180 A HA 0.492 4.812 4.320 -0.000 0.000 0.209 180 A C 2.095 179.665 177.584 -0.023 0.000 1.187 180 A CA 0.823 52.846 52.037 -0.023 0.000 0.823 180 A CB -0.362 18.616 19.000 -0.036 0.000 0.846 180 A HN 0.297 nan 8.150 nan 0.000 0.486 181 A N 0.933 123.742 122.820 -0.020 0.000 1.940 181 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 181 A C 2.075 179.659 177.584 0.000 0.000 1.176 181 A CA 1.939 53.968 52.037 -0.012 0.000 0.631 181 A CB -0.325 18.666 19.000 -0.015 0.000 0.814 181 A HN 0.547 nan 8.150 nan 0.000 0.446 182 K N -0.649 119.752 120.400 0.001 0.000 2.031 182 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 182 K C 2.285 178.908 176.600 0.038 0.000 1.049 182 K CA 1.306 57.603 56.287 0.017 0.000 0.939 182 K CB -0.219 32.287 32.500 0.010 0.000 0.717 182 K HN 0.385 nan 8.250 nan 0.000 0.438 183 R N 0.696 121.211 120.500 0.025 0.000 2.091 183 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 183 R C 2.433 178.744 176.300 0.019 0.000 1.136 183 R CA 1.439 57.562 56.100 0.038 0.000 0.959 183 R CB -0.502 29.797 30.300 -0.001 0.000 0.856 183 R HN 0.211 nan 8.270 nan 0.000 0.437 184 A N 1.076 123.880 122.820 -0.026 0.000 1.898 184 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 184 A C 2.174 179.802 177.584 0.074 0.000 1.181 184 A CA 1.034 53.050 52.037 -0.034 0.000 0.620 184 A CB -0.466 18.515 19.000 -0.033 0.000 0.819 184 A HN 0.219 nan 8.150 nan 0.000 0.442 185 Q N 0.347 120.188 119.800 0.069 0.000 2.133 185 Q HA -0.211 4.129 4.340 -0.000 0.000 0.208 185 Q C 2.292 178.362 176.000 0.117 0.000 0.991 185 Q CA 2.214 58.064 55.803 0.078 0.000 0.867 185 Q CB -0.498 28.273 28.738 0.053 0.000 0.911 185 Q HN 0.590 nan 8.270 nan 0.000 0.417 186 S N -0.908 114.891 115.700 0.165 0.000 2.423 186 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 186 S C 1.646 176.361 174.600 0.191 0.000 1.014 186 S CA 0.769 59.072 58.200 0.172 0.000 0.965 186 S CB -0.164 63.153 63.200 0.195 0.000 0.785 186 S HN 0.452 nan 8.310 nan 0.000 0.495 187 Y N 1.454 121.769 120.300 0.026 0.000 2.231 187 Y HA 0.303 4.853 4.550 -0.000 0.000 0.294 187 Y C 2.745 178.660 175.900 0.025 0.000 1.120 187 Y CA 0.245 58.359 58.100 0.024 0.000 1.141 187 Y CB -1.218 37.260 38.460 0.029 0.000 1.022 187 Y HN 0.317 nan 8.280 nan 0.000 0.523 188 A N 0.160 123.096 122.820 0.193 0.000 1.873 188 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 188 A C 2.270 179.900 177.584 0.077 0.000 1.193 188 A CA 2.021 54.126 52.037 0.112 0.000 0.629 188 A CB -0.775 18.276 19.000 0.086 0.000 0.826 188 A HN 0.440 nan 8.150 nan 0.000 0.447 189 E N -0.111 120.130 120.200 0.069 0.000 2.085 189 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 189 E C 2.257 178.872 176.600 0.025 0.000 0.994 189 E CA 1.537 57.963 56.400 0.042 0.000 0.801 189 E CB -0.138 29.585 29.700 0.039 0.000 0.743 189 E HN 0.648 nan 8.360 nan 0.000 0.453 190 R N -0.456 120.051 120.500 0.012 0.000 2.100 190 R HA 0.091 4.431 4.340 -0.000 0.000 0.220 190 R C 2.468 178.760 176.300 -0.012 0.000 1.091 190 R CA 0.551 56.636 56.100 -0.024 0.000 0.986 190 R CB 0.014 30.263 30.300 -0.085 0.000 0.888 190 R HN 0.178 nan 8.270 nan 0.000 0.444 191 L N 0.219 121.451 121.223 0.015 0.000 2.558 191 L HA 0.142 4.482 4.340 -0.000 0.000 0.225 191 L C 0.153 177.073 176.870 0.083 0.000 1.128 191 L CA 0.185 55.059 54.840 0.056 0.000 0.868 191 L CB 0.002 42.112 42.059 0.086 0.000 1.006 191 L HN 0.141 nan 8.230 nan 0.000 0.454 192 R N -0.222 120.312 120.500 0.056 0.000 3.531 192 R HA -0.151 4.189 4.340 -0.000 0.000 0.280 192 R C -0.642 175.687 176.300 0.048 0.000 1.130 192 R CA 0.355 56.482 56.100 0.045 0.000 0.757 192 R CB -2.389 27.934 30.300 0.037 0.000 1.218 192 R HN 0.291 nan 8.270 nan 0.000 0.454 193 L N -1.184 120.075 121.223 0.060 0.000 2.286 193 L HA 0.677 5.017 4.340 -0.000 0.000 0.265 193 L C 1.478 178.377 176.870 0.048 0.000 1.012 193 L CA -0.851 54.023 54.840 0.056 0.000 0.818 193 L CB 1.074 43.180 42.059 0.077 0.000 1.337 193 L HN 0.134 nan 8.230 nan 0.000 0.438 194 G N 0.194 109.018 108.800 0.040 0.000 2.684 194 G HA2 0.406 4.366 3.960 -0.000 0.000 0.255 194 G HA3 0.406 4.366 3.960 -0.000 0.000 0.255 194 G C -1.199 173.725 174.900 0.040 0.000 1.219 194 G CA -0.100 45.021 45.100 0.035 0.000 0.901 194 G HN 0.404 nan 8.290 nan 0.000 0.548 195 L N -0.070 121.174 121.223 0.034 0.000 2.505 195 L HA 0.763 5.103 4.340 -0.000 0.000 0.266 195 L C -0.152 176.734 176.870 0.026 0.000 0.954 195 L CA -0.348 54.512 54.840 0.033 0.000 0.852 195 L CB 1.679 43.759 42.059 0.034 0.000 1.282 195 L HN 0.926 nan 8.230 nan 0.000 0.403 196 A N 3.609 126.444 122.820 0.024 0.000 2.435 196 A HA 0.950 5.270 4.320 -0.000 0.000 0.296 196 A C -1.598 175.998 177.584 0.020 0.000 1.147 196 A CA -0.407 51.645 52.037 0.024 0.000 0.775 196 A CB 2.126 21.142 19.000 0.026 0.000 1.340 196 A HN 1.156 nan 8.150 nan 0.000 0.427 197 V N 0.866 120.796 119.914 0.027 0.000 2.888 197 V HA 0.637 4.757 4.120 -0.000 0.000 0.309 197 V C -1.362 174.767 176.094 0.059 0.000 1.114 197 V CA -0.574 61.741 62.300 0.026 0.000 0.940 197 V CB 1.657 33.487 31.823 0.012 0.000 1.021 197 V HN 0.788 nan 8.190 nan 0.000 0.426 198 I N 6.179 126.778 120.570 0.049 0.000 2.577 198 I HA 0.765 4.935 4.170 -0.000 0.000 0.305 198 I C -0.180 176.024 176.117 0.146 0.000 0.986 198 I CA -0.225 61.113 61.300 0.063 0.000 1.189 198 I CB 1.720 39.721 38.000 0.002 0.000 1.355 198 I HN 1.068 nan 8.210 nan 0.000 0.476 240 P HA 0.157 nan 4.420 nan 0.000 0.236 240 P C 0.661 177.895 177.300 -0.110 0.000 1.172 240 P CA -0.015 63.040 63.100 -0.075 0.000 0.759 240 P CB -0.203 31.449 31.700 -0.080 0.000 0.843 241 I N 1.250 121.745 120.570 -0.125 0.000 3.017 241 I HA -0.238 3.932 4.170 -0.000 0.000 0.126 241 I C -0.432 175.603 176.117 -0.137 0.000 0.915 241 I CA 0.996 62.223 61.300 -0.122 0.000 2.774 241 I CB -0.748 37.212 38.000 -0.066 0.000 0.800 241 I HN 0.240 nan 8.210 nan 0.000 0.349 242 T N 4.666 119.099 114.554 -0.202 0.000 2.916 242 T HA 0.732 5.082 4.350 -0.000 0.000 0.305 242 T C -0.103 174.546 174.700 -0.086 0.000 1.119 242 T CA -0.438 61.575 62.100 -0.145 0.000 1.008 242 T CB 1.540 70.302 68.868 -0.176 0.000 1.129 242 T HN 1.411 nan 8.240 nan 0.000 0.480 243 V N 0.514 120.412 119.914 -0.026 0.000 2.607 243 V HA 0.807 4.927 4.120 -0.000 0.000 0.289 243 V C -0.415 175.703 176.094 0.041 0.000 1.053 243 V CA -0.618 61.691 62.300 0.016 0.000 0.996 243 V CB 1.132 32.964 31.823 0.014 0.000 0.995 243 V HN 0.821 nan 8.190 nan 0.000 0.476 244 V N 5.349 125.305 119.914 0.070 0.000 2.326 244 V HA 0.924 5.044 4.120 -0.000 0.000 0.281 244 V C 0.616 176.737 176.094 0.045 0.000 1.015 244 V CA 0.607 62.950 62.300 0.072 0.000 0.823 244 V CB 0.174 32.059 31.823 0.104 0.000 1.009 244 V HN 1.734 nan 8.190 nan 0.000 0.436 245 G N 3.913 112.735 108.800 0.036 0.000 2.348 245 G HA2 0.047 4.007 3.960 -0.000 0.000 0.606 245 G HA3 0.047 4.007 3.960 -0.000 0.000 0.606 245 G C -1.369 173.547 174.900 0.027 0.000 1.466 245 G CA -1.126 43.992 45.100 0.029 0.000 0.950 245 G HN 0.616 nan 8.290 nan 0.000 0.657 246 D N -0.277 120.139 120.400 0.026 0.000 2.383 246 D HA 0.366 5.006 4.640 -0.000 0.000 0.252 246 D C 0.982 177.299 176.300 0.029 0.000 1.166 246 D CA 0.472 54.488 54.000 0.026 0.000 0.879 246 D CB 2.203 43.019 40.800 0.025 0.000 1.164 246 D HN 0.546 nan 8.370 nan 0.000 0.462 247 V N 2.538 122.471 119.914 0.032 0.000 3.371 247 V HA 0.277 4.397 4.120 -0.000 0.000 0.246 247 V C 1.117 177.240 176.094 0.049 0.000 1.303 247 V CA 0.696 63.017 62.300 0.035 0.000 1.156 247 V CB 0.002 31.843 31.823 0.030 0.000 0.929 247 V HN 0.683 nan 8.190 nan 0.000 0.459 248 G N 0.138 108.969 108.800 0.050 0.000 2.614 248 G HA2 0.281 4.240 3.960 -0.000 0.000 0.229 248 G HA3 0.281 4.240 3.960 -0.000 0.000 0.229 248 G C 1.160 176.113 174.900 0.087 0.000 1.232 248 G CA 0.403 45.541 45.100 0.065 0.000 0.857 248 G HN 1.661 nan 8.290 nan 0.000 0.560 249 G N 0.538 109.409 108.800 0.120 0.000 2.187 249 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.261 249 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.261 249 G C 0.516 175.567 174.900 0.251 0.000 1.000 249 G CA 1.092 46.280 45.100 0.146 0.000 0.718 249 G HN 0.926 nan 8.290 nan 0.000 0.519 250 R N -0.968 119.689 120.500 0.261 0.000 2.771 250 R HA 0.605 4.945 4.340 -0.000 0.000 0.274 250 R C 0.135 176.385 176.300 -0.083 0.000 0.987 250 R CA -0.995 55.217 56.100 0.186 0.000 0.908 250 R CB 1.794 32.142 30.300 0.080 0.000 1.213 250 R HN 0.338 nan 8.270 nan 0.000 0.468 251 I N 1.540 121.917 120.570 -0.323 0.000 2.436 251 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 251 I C -0.208 175.816 176.117 -0.156 0.000 1.083 251 I CA 0.046 61.058 61.300 -0.479 0.000 1.372 251 I CB 0.629 38.356 38.000 -0.455 0.000 1.408 251 I HN 0.699 nan 8.210 nan 0.000 0.516 252 A N 8.438 131.208 122.820 -0.084 0.000 2.363 252 A HA 0.617 4.937 4.320 -0.000 0.000 0.270 252 A C -0.289 177.330 177.584 0.059 0.000 1.121 252 A CA -0.423 51.615 52.037 0.002 0.000 0.800 252 A CB 0.279 19.291 19.000 0.019 0.000 1.052 252 A HN 0.797 nan 8.150 nan 0.000 0.493 253 I N 3.647 124.249 120.570 0.054 0.000 2.439 253 I HA 0.266 4.435 4.170 -0.000 0.000 0.283 253 I C -0.658 175.500 176.117 0.069 0.000 1.023 253 I CA -0.145 61.207 61.300 0.087 0.000 1.100 253 I CB 1.343 39.372 38.000 0.048 0.000 1.238 253 I HN 0.502 nan 8.210 nan 0.000 0.445 254 I N 6.404 127.031 120.570 0.095 0.000 2.428 254 I HA 0.335 4.504 4.170 -0.000 0.000 0.289 254 I C -0.206 175.938 176.117 0.045 0.000 1.019 254 I CA -0.611 60.732 61.300 0.071 0.000 1.351 254 I CB 1.513 39.584 38.000 0.119 0.000 1.412 254 I HN 0.212 nan 8.210 nan 0.000 0.513 255 V N 5.542 125.433 119.914 -0.039 0.000 2.604 255 V HA 0.546 4.665 4.120 -0.000 0.000 0.305 255 V C -0.444 175.607 176.094 -0.072 0.000 1.043 255 V CA -0.413 61.793 62.300 -0.155 0.000 0.888 255 V CB 2.070 33.598 31.823 -0.491 0.000 0.995 255 V HN 0.735 nan 8.190 nan 0.000 0.429 256 D N 1.104 121.499 120.400 -0.008 0.000 2.692 256 D HA 0.189 4.829 4.640 -0.000 0.000 0.290 256 D C -0.245 176.117 176.300 0.102 0.000 1.281 256 D CA -0.198 53.854 54.000 0.086 0.000 0.804 256 D CB 2.639 43.589 40.800 0.250 0.000 1.331 256 D HN 0.622 nan 8.370 nan 0.000 0.432 257 D N -0.005 120.495 120.400 0.165 0.000 2.201 257 D HA 0.052 4.692 4.640 -0.000 0.000 0.209 257 D C 0.860 177.294 176.300 0.222 0.000 0.961 257 D CA 0.901 55.022 54.000 0.201 0.000 0.861 257 D CB 0.748 41.722 40.800 0.289 0.000 0.997 257 D HN 0.384 nan 8.370 nan 0.000 0.486 258 I N 0.184 120.894 120.570 0.234 0.000 2.689 258 I HA 0.366 4.536 4.170 -0.000 0.000 0.299 258 I C -0.599 175.586 176.117 0.113 0.000 1.059 258 I CA -1.123 60.264 61.300 0.144 0.000 1.055 258 I CB 2.807 40.863 38.000 0.094 0.000 1.243 258 I HN -0.205 nan 8.210 nan 0.000 0.425 259 I N 3.347 123.870 120.570 -0.079 0.000 2.502 259 I HA 0.260 4.430 4.170 -0.000 0.000 0.276 259 I C -0.081 175.946 176.117 -0.151 0.000 1.057 259 I CA -0.199 60.946 61.300 -0.257 0.000 1.163 259 I CB 0.985 38.664 38.000 -0.535 0.000 1.288 259 I HN 0.593 nan 8.210 nan 0.000 0.479 260 D N 3.448 123.823 120.400 -0.043 0.000 2.648 260 D HA -0.050 4.590 4.640 -0.000 0.000 0.261 260 D C 0.362 176.649 176.300 -0.021 0.000 1.261 260 D CA 0.953 54.922 54.000 -0.051 0.000 1.011 260 D CB 0.436 41.215 40.800 -0.035 0.000 1.092 260 D HN 0.406 nan 8.370 nan 0.000 0.417 261 D N 0.806 121.230 120.400 0.041 0.000 2.396 261 D HA 0.024 4.664 4.640 -0.000 0.000 0.225 261 D C 1.026 177.403 176.300 0.128 0.000 1.121 261 D CA -0.303 53.729 54.000 0.054 0.000 0.853 261 D CB 1.440 42.268 40.800 0.047 0.000 1.043 261 D HN 0.000 nan 8.370 nan 0.000 0.500 262 V N 4.709 124.673 119.914 0.083 0.000 2.867 262 V HA -0.149 3.971 4.120 -0.000 0.000 0.260 262 V C 2.055 178.260 176.094 0.184 0.000 1.099 262 V CA 1.538 63.916 62.300 0.131 0.000 1.122 262 V CB -0.309 31.518 31.823 0.007 0.000 0.708 262 V HN 0.606 nan 8.190 nan 0.000 0.490 263 E N 0.846 121.114 120.200 0.112 0.000 2.086 263 E HA -0.291 4.059 4.350 -0.000 0.000 0.205 263 E C 2.319 178.962 176.600 0.071 0.000 1.027 263 E CA 2.353 58.797 56.400 0.074 0.000 0.830 263 E CB -0.295 29.432 29.700 0.045 0.000 0.751 263 E HN 0.828 nan 8.360 nan 0.000 0.456 264 S N -0.908 114.828 115.700 0.060 0.000 2.461 264 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 264 S C 1.926 176.488 174.600 -0.063 0.000 1.005 264 S CA 0.394 58.579 58.200 -0.025 0.000 0.942 264 S CB -0.546 62.602 63.200 -0.087 0.000 0.776 264 S HN 0.186 nan 8.310 nan 0.000 0.514 265 F N 1.732 121.679 119.950 -0.005 0.000 2.234 265 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 265 F C 2.488 178.281 175.800 -0.011 0.000 1.087 265 F CA 0.837 58.831 58.000 -0.009 0.000 1.340 265 F CB -0.415 38.575 39.000 -0.017 0.000 1.031 265 F HN 0.082 nan 8.300 nan 0.000 0.500 266 V N -0.237 119.774 119.914 0.163 0.000 2.255 266 V HA -0.260 3.860 4.120 -0.000 0.000 0.243 266 V C 2.604 178.724 176.094 0.044 0.000 1.038 266 V CA 1.689 64.039 62.300 0.082 0.000 1.008 266 V CB -1.403 30.455 31.823 0.057 0.000 0.645 266 V HN 0.313 nan 8.190 nan 0.000 0.449 267 A N 0.252 123.088 122.820 0.027 0.000 1.927 267 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 267 A C 2.401 179.983 177.584 -0.004 0.000 1.185 267 A CA 2.651 54.691 52.037 0.004 0.000 0.639 267 A CB -0.952 18.044 19.000 -0.007 0.000 0.820 267 A HN 0.649 nan 8.150 nan 0.000 0.451 268 A N -0.514 122.299 122.820 -0.012 0.000 1.908 268 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 268 A C 2.484 180.074 177.584 0.009 0.000 1.181 268 A CA 2.236 54.263 52.037 -0.017 0.000 0.627 268 A CB -0.919 18.051 19.000 -0.051 0.000 0.818 268 A HN 1.154 nan 8.150 nan 0.000 0.445 269 A N -0.649 122.188 122.820 0.029 0.000 1.929 269 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 269 A C 1.929 179.527 177.584 0.022 0.000 1.176 269 A CA 1.444 53.501 52.037 0.033 0.000 0.628 269 A CB -0.287 18.739 19.000 0.043 0.000 0.816 269 A HN 0.439 nan 8.150 nan 0.000 0.444 270 E N -0.186 120.024 120.200 0.017 0.000 2.047 270 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 270 E C 1.893 178.500 176.600 0.010 0.000 0.987 270 E CA 1.142 57.550 56.400 0.013 0.000 0.799 270 E CB -0.638 29.067 29.700 0.009 0.000 0.752 270 E HN 0.580 nan 8.360 nan 0.000 0.449 271 I N 1.186 121.759 120.570 0.004 0.000 2.226 271 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 271 I C 2.228 178.349 176.117 0.007 0.000 1.100 271 I CA 0.979 62.279 61.300 0.000 0.000 1.374 271 I CB -0.287 37.706 38.000 -0.012 0.000 1.057 271 I HN 0.001 nan 8.210 nan 0.000 0.413 272 L N 0.045 121.275 121.223 0.011 0.000 1.990 272 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 272 L C 2.595 179.481 176.870 0.026 0.000 1.072 272 L CA 1.859 56.710 54.840 0.018 0.000 0.755 272 L CB -0.749 41.322 42.059 0.021 0.000 0.889 272 L HN 0.165 nan 8.230 nan 0.000 0.432 273 K N 0.261 120.677 120.400 0.027 0.000 2.020 273 K HA -0.259 4.061 4.320 -0.000 0.000 0.212 273 K C 2.014 178.634 176.600 0.034 0.000 1.050 273 K CA 1.625 57.933 56.287 0.035 0.000 0.929 273 K CB -0.252 32.266 32.500 0.030 0.000 0.714 273 K HN 0.173 nan 8.250 nan 0.000 0.443 274 E N -0.177 120.037 120.200 0.024 0.000 2.463 274 E HA -0.155 4.195 4.350 -0.000 0.000 0.201 274 E C 0.533 177.145 176.600 0.020 0.000 1.045 274 E CA 0.553 56.964 56.400 0.019 0.000 0.872 274 E CB 0.246 29.952 29.700 0.011 0.000 0.797 274 E HN 0.119 nan 8.360 nan 0.000 0.538 275 R N -0.786 119.729 120.500 0.025 0.000 2.546 275 R HA 0.126 4.466 4.340 -0.000 0.000 0.320 275 R C 0.586 176.910 176.300 0.039 0.000 1.021 275 R CA 0.531 56.646 56.100 0.026 0.000 1.088 275 R CB 0.825 31.138 30.300 0.022 0.000 1.278 275 R HN 0.187 nan 8.270 nan 0.000 0.557 276 G N 1.019 109.848 108.800 0.049 0.000 2.203 276 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.231 276 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.231 276 G C -0.033 174.929 174.900 0.103 0.000 1.058 276 G CA 0.106 45.250 45.100 0.073 0.000 0.781 276 G HN 0.423 nan 8.290 nan 0.000 0.496 277 A N 0.124 122.994 122.820 0.083 0.000 2.260 277 A HA 0.713 5.033 4.320 -0.000 0.000 0.312 277 A C 0.739 178.383 177.584 0.101 0.000 1.321 277 A CA 0.185 52.263 52.037 0.069 0.000 0.928 277 A CB 0.200 19.217 19.000 0.028 0.000 1.158 277 A HN 1.508 nan 8.150 nan 0.000 0.542 278 Y N 1.903 122.233 120.300 0.049 0.000 2.365 278 Y HA 0.333 4.883 4.550 -0.000 0.000 0.293 278 Y C 0.306 176.246 175.900 0.065 0.000 1.119 278 Y CA 0.374 58.503 58.100 0.048 0.000 1.203 278 Y CB 0.261 38.745 38.460 0.041 0.000 1.026 278 Y HN 0.305 nan 8.280 nan 0.000 0.549 279 K N 1.662 121.880 120.400 -0.304 0.000 2.378 279 K HA 0.392 4.712 4.320 -0.000 0.000 0.252 279 K C -1.457 175.132 176.600 -0.018 0.000 0.931 279 K CA -0.692 55.522 56.287 -0.123 0.000 0.794 279 K CB 2.853 35.300 32.500 -0.089 0.000 1.181 279 K HN 0.053 nan 8.250 nan 0.000 0.425 280 I N 3.342 123.924 120.570 0.020 0.000 2.382 280 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 280 I C -0.860 175.284 176.117 0.044 0.000 1.002 280 I CA -0.808 60.530 61.300 0.064 0.000 1.135 280 I CB 0.553 38.565 38.000 0.020 0.000 1.288 280 I HN 0.431 nan 8.210 nan 0.000 0.448 281 Y N 4.789 125.093 120.300 0.006 0.000 2.335 281 Y HA 0.465 5.015 4.550 -0.000 0.000 0.338 281 Y C 0.265 176.191 175.900 0.043 0.000 0.977 281 Y CA -0.951 57.169 58.100 0.034 0.000 1.114 281 Y CB 2.044 40.540 38.460 0.060 0.000 1.182 281 Y HN 0.215 nan 8.280 nan 0.000 0.463 282 V N 5.780 125.776 119.914 0.137 0.000 2.350 282 V HA 0.370 4.490 4.120 -0.000 0.000 0.276 282 V C -0.161 175.969 176.094 0.061 0.000 1.028 282 V CA -0.704 61.662 62.300 0.109 0.000 0.860 282 V CB 0.809 32.661 31.823 0.048 0.000 0.990 282 V HN 0.653 nan 8.190 nan 0.000 0.453 283 M N 4.423 124.068 119.600 0.075 0.000 2.336 283 M HA 0.858 5.338 4.480 -0.000 0.000 0.342 283 M C -0.135 176.161 176.300 -0.007 0.000 1.128 283 M CA -0.277 55.041 55.300 0.030 0.000 1.016 283 M CB 1.521 34.153 32.600 0.053 0.000 1.665 283 M HN 0.720 nan 8.290 nan 0.000 0.445 284 A N 1.861 124.658 122.820 -0.039 0.000 2.610 284 A HA 0.698 5.018 4.320 -0.000 0.000 0.291 284 A C 0.304 177.848 177.584 -0.066 0.000 1.086 284 A CA -0.496 51.520 52.037 -0.035 0.000 0.677 284 A CB 0.908 19.874 19.000 -0.057 0.000 1.278 284 A HN 0.743 nan 8.150 nan 0.000 0.414 285 T N 0.488 114.986 114.554 -0.093 0.000 2.814 285 T HA 0.115 4.465 4.350 -0.000 0.000 0.254 285 T C 0.313 174.793 174.700 -0.365 0.000 1.037 285 T CA 1.197 63.134 62.100 -0.272 0.000 1.143 285 T CB -0.269 68.336 68.868 -0.438 0.000 0.866 285 T HN 0.619 nan 8.240 nan 0.000 0.431 286 H N 1.036 120.090 119.070 -0.026 0.000 2.641 286 H HA 0.485 5.041 4.556 -0.000 0.000 0.295 286 H C 0.180 175.411 175.328 -0.162 0.000 1.070 286 H CA -0.502 55.478 56.048 -0.114 0.000 1.257 286 H CB 0.694 30.330 29.762 -0.210 0.000 1.393 286 H HN 0.284 nan 8.280 nan 0.000 0.464 287 G N 3.929 112.734 108.800 0.008 0.000 3.161 287 G HA2 0.279 4.239 3.960 -0.000 0.000 0.328 287 G HA3 0.279 4.239 3.960 -0.000 0.000 0.328 287 G C 1.231 176.134 174.900 0.005 0.000 1.037 287 G CA -0.435 44.656 45.100 -0.014 0.000 1.416 287 G HN 0.735 nan 8.290 nan 0.000 0.486 288 I N 0.434 120.934 120.570 -0.117 0.000 2.585 288 I HA 0.273 4.443 4.170 -0.000 0.000 0.254 288 I C 1.016 177.089 176.117 -0.074 0.000 1.129 288 I CA 0.072 61.302 61.300 -0.116 0.000 1.455 288 I CB -0.090 37.778 38.000 -0.220 0.000 1.111 288 I HN 0.220 nan 8.210 nan 0.000 0.433 289 L N 2.840 124.001 121.223 -0.103 0.000 3.677 289 L HA -0.195 4.144 4.340 -0.000 0.000 0.464 289 L C 0.502 177.334 176.870 -0.064 0.000 1.278 289 L CA 0.329 55.110 54.840 -0.098 0.000 0.806 289 L CB -2.099 39.893 42.059 -0.111 0.000 1.610 289 L HN 0.717 nan 8.230 nan 0.000 0.867 290 S N -0.294 115.372 115.700 -0.056 0.000 2.585 290 S HA 0.748 5.218 4.470 -0.000 0.000 0.273 290 S C 1.094 175.676 174.600 -0.031 0.000 1.339 290 S CA 0.268 58.444 58.200 -0.040 0.000 1.028 290 S CB 2.130 65.306 63.200 -0.040 0.000 0.906 290 S HN 1.932 nan 8.310 nan 0.000 0.528 291 A N 1.682 124.488 122.820 -0.024 0.000 5.553 291 A HA -0.186 4.134 4.320 -0.000 0.000 0.268 291 A C 0.897 178.470 177.584 -0.020 0.000 2.171 291 A CA 0.701 52.727 52.037 -0.018 0.000 0.714 291 A CB -2.003 16.989 19.000 -0.014 0.000 1.097 291 A HN 1.536 nan 8.150 nan 0.000 0.349 292 E N 1.383 121.573 120.200 -0.016 0.000 2.296 292 E HA 0.444 4.794 4.350 -0.000 0.000 0.196 292 E C 1.277 177.864 176.600 -0.023 0.000 1.143 292 E CA 1.026 57.415 56.400 -0.018 0.000 1.145 292 E CB -0.522 29.170 29.700 -0.012 0.000 1.215 292 E HN 1.417 nan 8.360 nan 0.000 0.447 293 A N 2.220 125.021 122.820 -0.031 0.000 1.902 293 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 293 A C -0.201 177.351 177.584 -0.054 0.000 1.181 293 A CA 0.985 52.996 52.037 -0.043 0.000 0.623 293 A CB -1.138 17.825 19.000 -0.061 0.000 0.818 293 A HN 0.328 nan 8.150 nan 0.000 0.443 294 P HA -0.124 nan 4.420 nan 0.000 0.218 294 P C 1.690 178.962 177.300 -0.047 0.000 1.149 294 P CA 1.164 64.226 63.100 -0.063 0.000 0.817 294 P CB -0.099 31.567 31.700 -0.057 0.000 0.785 295 R N 0.054 120.534 120.500 -0.035 0.000 2.070 295 R HA -0.068 4.272 4.340 -0.000 0.000 0.233 295 R C 2.214 178.499 176.300 -0.024 0.000 1.137 295 R CA 1.357 57.441 56.100 -0.026 0.000 0.945 295 R CB -1.015 29.273 30.300 -0.019 0.000 0.845 295 R HN 0.132 nan 8.270 nan 0.000 0.430 296 L N 0.569 121.779 121.223 -0.022 0.000 2.127 296 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 296 L C 2.362 179.221 176.870 -0.018 0.000 1.089 296 L CA 1.187 56.018 54.840 -0.014 0.000 0.757 296 L CB -0.349 41.706 42.059 -0.006 0.000 0.899 296 L HN 0.292 nan 8.230 nan 0.000 0.434 297 I N -0.982 119.567 120.570 -0.034 0.000 2.252 297 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 297 I C 2.619 178.712 176.117 -0.041 0.000 1.102 297 I CA 0.832 62.105 61.300 -0.044 0.000 1.385 297 I CB -0.307 37.648 38.000 -0.075 0.000 1.064 297 I HN 0.226 nan 8.210 nan 0.000 0.414 298 E N 1.048 121.224 120.200 -0.039 0.000 2.033 298 E HA -0.230 4.119 4.350 -0.000 0.000 0.199 298 E C 2.039 178.625 176.600 -0.024 0.000 1.011 298 E CA 1.399 57.780 56.400 -0.033 0.000 0.815 298 E CB -0.412 29.271 29.700 -0.029 0.000 0.755 298 E HN 0.451 nan 8.360 nan 0.000 0.451 299 E N 1.111 121.300 120.200 -0.018 0.000 2.267 299 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 299 E C 1.329 177.924 176.600 -0.008 0.000 0.998 299 E CA 0.472 56.865 56.400 -0.011 0.000 0.830 299 E CB -0.460 29.235 29.700 -0.008 0.000 0.751 299 E HN 0.205 nan 8.360 nan 0.000 0.491 300 S N 0.449 116.144 115.700 -0.009 0.000 2.681 300 S HA 0.226 4.696 4.470 -0.000 0.000 0.270 300 S C 1.124 175.719 174.600 -0.009 0.000 1.209 300 S CA -0.116 58.081 58.200 -0.004 0.000 0.988 300 S CB 1.536 64.738 63.200 0.003 0.000 1.006 300 S HN 0.098 nan 8.310 nan 0.000 0.558 301 S N -0.291 115.407 115.700 -0.003 0.000 2.593 301 S HA 0.081 4.551 4.470 -0.000 0.000 0.217 301 S C 0.564 175.153 174.600 -0.018 0.000 0.966 301 S CA -0.065 58.131 58.200 -0.006 0.000 0.914 301 S CB -0.627 62.576 63.200 0.005 0.000 0.776 301 S HN 0.924 nan 8.310 nan 0.000 0.523 302 V N 2.622 122.523 119.914 -0.020 0.000 2.540 302 V HA 0.089 4.209 4.120 -0.000 0.000 0.297 302 V C 0.533 176.572 176.094 -0.091 0.000 1.024 302 V CA 0.450 62.725 62.300 -0.041 0.000 1.105 302 V CB 0.415 32.226 31.823 -0.021 0.000 0.938 302 V HN 0.319 nan 8.190 nan 0.000 0.482 303 D N 4.316 124.624 120.400 -0.154 0.000 2.183 303 D HA 0.087 4.727 4.640 -0.000 0.000 0.205 303 D C 0.611 176.751 176.300 -0.266 0.000 0.962 303 D CA 1.027 54.902 54.000 -0.208 0.000 0.849 303 D CB 0.534 41.170 40.800 -0.273 0.000 0.978 303 D HN 0.826 nan 8.370 nan 0.000 0.488 304 E N -0.190 119.794 120.200 -0.360 0.000 2.343 304 E HA 0.396 4.746 4.350 -0.000 0.000 0.278 304 E C -1.774 174.719 176.600 -0.178 0.000 0.910 304 E CA -0.513 55.714 56.400 -0.290 0.000 0.757 304 E CB 2.526 31.970 29.700 -0.428 0.000 1.218 304 E HN -0.321 nan 8.360 nan 0.000 0.435 305 V N 3.792 123.627 119.914 -0.132 0.000 2.444 305 V HA 0.409 4.529 4.120 -0.000 0.000 0.294 305 V C -0.647 175.361 176.094 -0.144 0.000 1.022 305 V CA -0.769 61.451 62.300 -0.132 0.000 0.850 305 V CB 1.591 33.302 31.823 -0.187 0.000 0.992 305 V HN 0.484 nan 8.190 nan 0.000 0.426 306 V N 6.069 125.909 119.914 -0.124 0.000 2.378 306 V HA 0.693 4.813 4.120 -0.000 0.000 0.288 306 V C -0.050 175.926 176.094 -0.195 0.000 1.016 306 V CA -0.510 61.665 62.300 -0.208 0.000 0.840 306 V CB 1.542 33.202 31.823 -0.271 0.000 0.994 306 V HN 0.746 nan 8.190 nan 0.000 0.431 307 V N 1.531 121.316 119.914 -0.214 0.000 3.155 307 V HA 0.908 5.028 4.120 -0.000 0.000 0.313 307 V C 0.099 176.142 176.094 -0.085 0.000 1.162 307 V CA -0.543 61.669 62.300 -0.148 0.000 1.048 307 V CB 2.040 33.768 31.823 -0.159 0.000 1.092 307 V HN 0.840 nan 8.190 nan 0.000 0.447 308 T N -0.498 114.026 114.554 -0.050 0.000 2.934 308 T HA 0.354 4.704 4.350 -0.000 0.000 0.283 308 T C 0.541 175.247 174.700 0.010 0.000 1.005 308 T CA -0.058 62.005 62.100 -0.062 0.000 1.041 308 T CB 1.076 69.855 68.868 -0.148 0.000 1.042 308 T HN 1.094 nan 8.240 nan 0.000 0.505 309 N N 0.531 119.191 118.700 -0.067 0.000 2.466 309 N HA -0.015 4.725 4.740 -0.000 0.000 0.211 309 N C 1.170 176.586 175.510 -0.157 0.000 1.256 309 N CA 0.195 53.149 53.050 -0.159 0.000 0.840 309 N CB -0.532 37.873 38.487 -0.137 0.000 1.079 309 N HN 0.699 nan 8.380 nan 0.000 0.466 310 T N -0.877 113.615 114.554 -0.103 0.000 2.746 310 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 310 T C 0.655 175.365 174.700 0.017 0.000 1.039 310 T CA 1.331 63.423 62.100 -0.013 0.000 1.142 310 T CB -0.222 68.672 68.868 0.043 0.000 0.866 310 T HN 0.286 nan 8.240 nan 0.000 0.444 311 V N 0.245 120.121 119.914 -0.062 0.000 2.815 311 V HA 0.730 4.850 4.120 -0.000 0.000 0.314 311 V C -3.030 172.866 176.094 -0.330 0.000 1.064 311 V CA -2.736 59.506 62.300 -0.097 0.000 0.952 311 V CB 1.799 33.600 31.823 -0.038 0.000 1.020 311 V HN -0.013 nan 8.190 nan 0.000 0.439 312 P HA 0.348 nan 4.420 nan 0.000 0.268 312 P C -0.464 176.710 177.300 -0.211 0.000 1.204 312 P CA 0.205 63.144 63.100 -0.267 0.000 0.768 312 P CB 0.246 31.879 31.700 -0.112 0.000 0.842 313 H N 1.188 120.232 119.070 -0.043 0.000 2.927 313 H HA 0.058 4.614 4.556 -0.000 0.000 0.255 313 H C 1.345 176.648 175.328 -0.042 0.000 0.974 313 H CA 0.255 56.272 56.048 -0.051 0.000 1.199 313 H CB -0.061 29.665 29.762 -0.060 0.000 1.447 313 H HN 0.372 nan 8.280 nan 0.000 0.467 314 E N 1.239 121.493 120.200 0.090 0.000 2.136 314 E HA -0.129 4.221 4.350 -0.000 0.000 0.202 314 E C 2.276 178.897 176.600 0.035 0.000 1.019 314 E CA 0.872 57.306 56.400 0.058 0.000 0.819 314 E CB -0.566 29.146 29.700 0.020 0.000 0.739 314 E HN 0.207 nan 8.360 nan 0.000 0.458 315 V N 1.232 121.161 119.914 0.025 0.000 2.427 315 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 315 V C 2.165 178.259 176.094 -0.000 0.000 1.051 315 V CA 1.979 64.284 62.300 0.008 0.000 1.048 315 V CB -0.489 31.337 31.823 0.004 0.000 0.666 315 V HN 0.348 nan 8.190 nan 0.000 0.456 316 Q N 0.510 120.312 119.800 0.003 0.000 2.398 316 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 316 Q C 1.995 177.966 176.000 -0.049 0.000 0.932 316 Q CA 0.727 56.516 55.803 -0.023 0.000 0.916 316 Q CB -0.123 28.599 28.738 -0.025 0.000 1.024 316 Q HN 0.713 nan 8.270 nan 0.000 0.504 317 K N 0.149 120.526 120.400 -0.039 0.000 2.367 317 K HA 0.048 4.367 4.320 -0.000 0.000 0.194 317 K C 1.326 177.904 176.600 -0.038 0.000 1.027 317 K CA 0.035 56.284 56.287 -0.064 0.000 1.075 317 K CB 0.327 32.778 32.500 -0.083 0.000 0.845 317 K HN 0.002 nan 8.250 nan 0.000 0.529 318 L N 1.896 123.107 121.223 -0.021 0.000 2.095 318 L HA 0.027 4.367 4.340 -0.000 0.000 0.204 318 L C 2.326 179.183 176.870 -0.022 0.000 1.080 318 L CA 1.627 56.457 54.840 -0.017 0.000 0.759 318 L CB -0.791 41.262 42.059 -0.009 0.000 0.914 318 L HN 0.216 nan 8.230 nan 0.000 0.439 319 Q N -1.733 118.052 119.800 -0.025 0.000 2.077 319 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 319 Q C 0.740 176.719 176.000 -0.034 0.000 0.989 319 Q CA 1.672 57.458 55.803 -0.028 0.000 0.853 319 Q CB -0.073 28.647 28.738 -0.030 0.000 0.907 319 Q HN 0.467 nan 8.270 nan 0.000 0.418 320 C N 0.978 120.250 119.300 -0.047 0.000 2.386 320 C HA 0.420 4.880 4.460 -0.000 0.000 0.318 320 C C -1.959 172.994 174.990 -0.062 0.000 1.128 320 C CA -2.007 56.978 59.018 -0.056 0.000 1.438 320 C CB 1.040 28.738 27.740 -0.071 0.000 1.987 320 C HN 0.373 nan 8.230 nan 0.000 0.426 321 P HA -0.016 nan 4.420 nan 0.000 0.241 321 P C 1.127 178.396 177.300 -0.052 0.000 1.191 321 P CA 0.770 63.844 63.100 -0.044 0.000 0.771 321 P CB 0.150 31.833 31.700 -0.028 0.000 0.929 322 K N 0.280 120.641 120.400 -0.064 0.000 2.281 322 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 322 K C 0.861 177.402 176.600 -0.099 0.000 1.046 322 K CA 0.627 56.866 56.287 -0.080 0.000 0.938 322 K CB -0.521 31.928 32.500 -0.085 0.000 0.737 322 K HN 0.176 nan 8.250 nan 0.000 0.458 323 I N 2.277 122.779 120.570 -0.113 0.000 2.308 323 I HA 0.053 4.223 4.170 -0.000 0.000 0.293 323 I C -0.171 175.864 176.117 -0.137 0.000 1.078 323 I CA -0.705 60.501 61.300 -0.157 0.000 1.292 323 I CB 0.861 38.734 38.000 -0.212 0.000 1.423 323 I HN -0.065 nan 8.210 nan 0.000 0.493 324 K N 4.856 125.181 120.400 -0.124 0.000 2.118 324 K HA 0.438 4.758 4.320 -0.000 0.000 0.267 324 K C -0.396 176.095 176.600 -0.181 0.000 0.991 324 K CA -0.285 55.938 56.287 -0.106 0.000 0.916 324 K CB 1.501 33.981 32.500 -0.033 0.000 1.041 324 K HN 0.450 nan 8.250 nan 0.000 0.455 325 T N 2.980 117.455 114.554 -0.131 0.000 2.848 325 T HA 0.511 4.861 4.350 -0.000 0.000 0.285 325 T C -1.281 173.365 174.700 -0.090 0.000 0.995 325 T CA -0.717 61.325 62.100 -0.098 0.000 0.970 325 T CB 0.583 69.478 68.868 0.044 0.000 0.976 325 T HN 0.434 nan 8.240 nan 0.000 0.441 326 V N 2.741 122.586 119.914 -0.116 0.000 2.427 326 V HA 0.604 4.724 4.120 -0.000 0.000 0.286 326 V C 0.078 176.127 176.094 -0.073 0.000 1.034 326 V CA -0.986 61.266 62.300 -0.079 0.000 0.893 326 V CB 1.281 33.056 31.823 -0.080 0.000 0.982 326 V HN 0.877 nan 8.190 nan 0.000 0.452 327 D N 2.842 123.214 120.400 -0.047 0.000 2.389 327 D HA 0.316 4.956 4.640 -0.000 0.000 0.247 327 D C 0.091 176.221 176.300 -0.283 0.000 1.128 327 D CA 0.018 53.956 54.000 -0.104 0.000 0.884 327 D CB 1.594 42.370 40.800 -0.039 0.000 1.194 327 D HN 0.598 nan 8.370 nan 0.000 0.441 328 I N 1.962 122.324 120.570 -0.345 0.000 4.439 328 I HA -0.013 4.157 4.170 -0.000 0.000 0.331 328 I C 1.765 177.645 176.117 -0.396 0.000 1.345 328 I CA 0.255 61.209 61.300 -0.577 0.000 1.193 328 I CB 0.053 37.794 38.000 -0.432 0.000 1.221 328 I HN 0.473 nan 8.210 nan 0.000 0.429 329 S N 0.207 115.766 115.700 -0.235 0.000 2.462 329 S HA -0.214 4.256 4.470 -0.000 0.000 0.243 329 S C 1.946 176.465 174.600 -0.136 0.000 1.003 329 S CA 1.342 59.447 58.200 -0.159 0.000 0.970 329 S CB -0.757 62.374 63.200 -0.115 0.000 0.762 329 S HN 0.542 nan 8.310 nan 0.000 0.510 330 L N 0.597 121.747 121.223 -0.121 0.000 2.044 330 L HA 0.124 4.464 4.340 -0.000 0.000 0.205 330 L C 2.469 179.332 176.870 -0.011 0.000 1.075 330 L CA 1.294 56.125 54.840 -0.015 0.000 0.747 330 L CB -0.306 41.842 42.059 0.149 0.000 0.903 330 L HN 0.332 nan 8.230 nan 0.000 0.435 331 I N -0.343 120.197 120.570 -0.050 0.000 2.264 331 I HA -0.359 3.811 4.170 -0.000 0.000 0.248 331 I C 2.261 178.336 176.117 -0.070 0.000 1.111 331 I CA 1.368 62.657 61.300 -0.019 0.000 1.382 331 I CB 0.127 38.091 38.000 -0.060 0.000 1.060 331 I HN 0.288 nan 8.210 nan 0.000 0.418 332 L N -0.462 120.693 121.223 -0.114 0.000 2.044 332 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 332 L C 2.736 179.524 176.870 -0.138 0.000 1.075 332 L CA 1.381 56.153 54.840 -0.113 0.000 0.747 332 L CB -0.788 41.201 42.059 -0.116 0.000 0.903 332 L HN 0.312 nan 8.230 nan 0.000 0.435 333 S N -0.009 115.604 115.700 -0.145 0.000 2.380 333 S HA -0.284 4.186 4.470 -0.000 0.000 0.229 333 S C 1.942 176.437 174.600 -0.175 0.000 1.050 333 S CA 1.912 60.004 58.200 -0.181 0.000 1.100 333 S CB -0.218 62.900 63.200 -0.137 0.000 0.984 333 S HN 0.361 nan 8.310 nan 0.000 0.434 334 E N 1.343 121.482 120.200 -0.100 0.000 2.023 334 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 334 E C 2.604 179.172 176.600 -0.055 0.000 1.003 334 E CA 1.377 57.738 56.400 -0.065 0.000 0.809 334 E CB -1.190 28.497 29.700 -0.021 0.000 0.755 334 E HN 0.643 nan 8.360 nan 0.000 0.449 335 A N 1.244 124.039 122.820 -0.041 0.000 1.917 335 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 335 A C 2.422 180.011 177.584 0.008 0.000 1.182 335 A CA 1.681 53.722 52.037 0.006 0.000 0.633 335 A CB -0.849 18.151 19.000 0.001 0.000 0.819 335 A HN 0.236 nan 8.150 nan 0.000 0.448 336 I N -1.288 119.207 120.570 -0.126 0.000 2.226 336 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 336 I C 2.738 178.715 176.117 -0.233 0.000 1.100 336 I CA 1.751 62.845 61.300 -0.343 0.000 1.374 336 I CB -0.298 37.306 38.000 -0.660 0.000 1.057 336 I HN 0.389 nan 8.210 nan 0.000 0.413 337 R N 0.649 121.047 120.500 -0.168 0.000 2.096 337 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 337 R C 2.508 178.919 176.300 0.185 0.000 1.127 337 R CA 1.257 57.373 56.100 0.026 0.000 0.968 337 R CB 0.011 30.307 30.300 -0.007 0.000 0.861 337 R HN 0.195 nan 8.270 nan 0.000 0.440 338 R N 0.930 121.500 120.500 0.117 0.000 2.061 338 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 338 R C 2.437 178.850 176.300 0.188 0.000 1.140 338 R CA 1.821 57.998 56.100 0.128 0.000 0.940 338 R CB -1.077 29.281 30.300 0.098 0.000 0.839 338 R HN 0.494 nan 8.270 nan 0.000 0.429 339 I N -1.122 119.595 120.570 0.245 0.000 2.454 339 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 339 I C 2.419 178.721 176.117 0.308 0.000 1.156 339 I CA 1.665 63.124 61.300 0.265 0.000 1.433 339 I CB -0.454 37.753 38.000 0.344 0.000 1.082 339 I HN 0.082 nan 8.210 nan 0.000 0.432 340 H N 2.396 121.683 119.070 0.362 0.000 2.256 340 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 340 H C 1.894 177.327 175.328 0.176 0.000 1.071 340 H CA 2.405 58.673 56.048 0.366 0.000 1.280 340 H CB -0.203 29.877 29.762 0.531 0.000 1.370 340 H HN 0.281 nan 8.280 nan 0.000 0.490 341 N N 0.099 118.889 118.700 0.150 0.000 2.573 341 N HA -0.036 4.704 4.740 -0.000 0.000 0.187 341 N C 0.917 176.423 175.510 -0.005 0.000 1.107 341 N CA 1.148 54.208 53.050 0.015 0.000 0.918 341 N CB 0.065 38.615 38.487 0.105 0.000 0.966 341 N HN 0.697 nan 8.380 nan 0.000 0.448 342 G N 0.936 109.754 108.800 0.030 0.000 2.137 342 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.237 342 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.237 342 G C 0.017 174.938 174.900 0.036 0.000 1.002 342 G CA -0.061 45.051 45.100 0.021 0.000 0.702 342 G HN 0.296 nan 8.290 nan 0.000 0.515 343 E N 0.161 120.395 120.200 0.057 0.000 2.405 343 E HA 0.446 4.796 4.350 -0.000 0.000 0.253 343 E C 0.489 177.129 176.600 0.067 0.000 1.257 343 E CA 0.079 56.508 56.400 0.049 0.000 0.960 343 E CB 0.738 30.457 29.700 0.032 0.000 1.077 343 E HN 0.299 nan 8.360 nan 0.000 0.512 344 S N -0.116 115.627 115.700 0.072 0.000 2.525 344 S HA 0.257 4.727 4.470 -0.000 0.000 0.278 344 S C 0.350 175.043 174.600 0.155 0.000 1.234 344 S CA -0.545 57.723 58.200 0.112 0.000 1.058 344 S CB 0.282 63.561 63.200 0.131 0.000 0.983 344 S HN 0.415 nan 8.310 nan 0.000 0.495 345 M N 4.509 124.228 119.600 0.199 0.000 2.738 345 M HA 0.229 4.709 4.480 -0.000 0.000 0.295 345 M C 1.452 177.988 176.300 0.393 0.000 1.266 345 M CA -0.314 55.158 55.300 0.286 0.000 0.985 345 M CB -0.099 32.703 32.600 0.336 0.000 1.365 345 M HN 0.842 nan 8.290 nan 0.000 0.492 346 A N -0.366 122.659 122.820 0.342 0.000 1.969 346 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 346 A C 1.544 179.298 177.584 0.284 0.000 1.169 346 A CA 1.444 53.648 52.037 0.280 0.000 0.635 346 A CB -0.498 18.609 19.000 0.179 0.000 0.810 346 A HN 0.511 nan 8.150 nan 0.000 0.445 347 Y N -0.081 120.290 120.300 0.119 0.000 2.224 347 Y HA -0.118 4.432 4.550 -0.000 0.000 0.289 347 Y C 2.033 177.972 175.900 0.066 0.000 1.146 347 Y CA 0.908 59.055 58.100 0.078 0.000 1.182 347 Y CB -0.188 38.306 38.460 0.056 0.000 0.983 347 Y HN 0.150 nan 8.280 nan 0.000 0.524 348 L N -2.255 119.115 121.223 0.244 0.000 2.418 348 L HA -0.054 4.286 4.340 -0.000 0.000 0.218 348 L C 1.315 178.105 176.870 -0.134 0.000 1.125 348 L CA 1.324 56.183 54.840 0.032 0.000 0.835 348 L CB -1.249 40.780 42.059 -0.050 0.000 0.953 348 L HN 0.204 nan 8.230 nan 0.000 0.454 349 F N 0.052 120.050 119.950 0.079 0.000 2.515 349 F HA 0.179 4.706 4.527 -0.000 0.000 0.267 349 F C 1.868 177.682 175.800 0.024 0.000 0.923 349 F CA -0.192 57.838 58.000 0.049 0.000 1.107 349 F CB -0.219 38.809 39.000 0.047 0.000 1.175 349 F HN -0.117 nan 8.300 nan 0.000 0.742 350 R N 0.000 120.638 120.500 0.231 0.000 2.786 350 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 350 R CA 0.000 56.155 56.100 0.092 0.000 0.921 350 R CB 0.000 30.332 30.300 0.054 0.000 0.687 350 R HN 0.000 nan 8.270 nan 0.000 0.535