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 3em5_1_A DATA FIRST_RESID 2 DATA SEQUENCE VGVCYGMQGN NLPPVSEVIA LYKKSNITRM RIYDPNQAVL EALRGSNIEL DATA SEQUENCE ILGVPNSDLQ SLTNPSNAKS WVQKNVRGFW SSVRFRYIAV GNEISPVNRG DATA SEQUENCE TAWLAQFVLP AMRNIHDAIR SAGLQDQIKV STAIDLTLVG NSYPPSAGAF DATA SEQUENCE RDDVRSYLNP IIRFLSSIRS PLLANIYPYF TYAGNPRDIS LPYALFTSPS DATA SEQUENCE VVVWDGQRGY KNLFDATLDA LYSALERASG GSLEVVVSES GWPSAGAFAA DATA SEQUENCE TFDNGRTYLS NLIQHVKRGT PKRPKRAIET YLFAMFDENK KQPEVEKHFG DATA SEQUENCE LFFPNKWQKY NLNFS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.029 176.094 -0.108 0.000 1.182 2 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 2 V CB 0.000 31.853 31.823 0.050 0.000 1.184 3 G N 1.039 109.697 108.800 -0.237 0.000 2.537 3 G HA2 0.779 4.639 3.960 -0.167 0.000 0.323 3 G HA3 0.779 4.639 3.960 -0.167 0.000 0.323 3 G C -1.483 173.488 174.900 0.118 0.000 1.207 3 G CA -0.791 44.250 45.100 -0.099 0.000 0.976 3 G HN 0.773 nan 8.290 nan 0.000 0.487 4 V N -0.360 119.703 119.914 0.248 0.000 2.638 4 V HA 0.274 4.293 4.120 -0.167 0.000 0.306 4 V C -0.103 176.221 176.094 0.384 0.000 1.052 4 V CA -0.890 61.548 62.300 0.230 0.000 0.885 4 V CB 1.522 33.295 31.823 -0.083 0.000 0.999 4 V HN 0.973 nan 8.190 nan 0.000 0.424 5 C N 4.162 123.720 119.300 0.429 0.000 2.644 5 C HA 0.225 4.584 4.460 -0.167 0.000 0.417 5 C C 0.069 175.363 174.990 0.507 0.000 1.304 5 C CA -0.321 58.986 59.018 0.482 0.000 2.035 5 C CB -0.504 27.696 27.740 0.766 0.000 2.673 5 C HN 0.782 nan 8.230 nan 0.000 0.602 6 Y N 2.607 123.097 120.300 0.317 0.000 2.841 6 Y HA 0.502 4.951 4.550 -0.168 0.000 0.329 6 Y C 0.449 176.566 175.900 0.363 0.000 1.062 6 Y CA -1.089 57.194 58.100 0.305 0.000 1.281 6 Y CB 0.139 38.735 38.460 0.227 0.000 1.147 6 Y HN 0.796 nan 8.280 nan 0.000 0.521 7 G N 4.279 113.358 108.800 0.464 0.000 2.395 7 G HA2 0.421 4.281 3.960 -0.167 0.000 0.283 7 G HA3 0.421 4.281 3.960 -0.167 0.000 0.283 7 G C 0.046 175.036 174.900 0.151 0.000 1.178 7 G CA -0.677 44.604 45.100 0.303 0.000 0.837 7 G HN 0.709 nan 8.290 nan 0.000 0.518 8 M N 0.982 120.591 119.600 0.016 0.000 2.502 8 M HA 0.167 4.546 4.480 -0.167 0.000 0.351 8 M C 0.801 177.122 176.300 0.034 0.000 1.118 8 M CA 0.067 55.364 55.300 -0.005 0.000 0.952 8 M CB 0.935 33.449 32.600 -0.143 0.000 1.424 8 M HN 0.437 nan 8.290 nan 0.000 0.529 9 Q N 1.660 121.491 119.800 0.052 0.000 3.247 9 Q HA 0.316 4.556 4.340 -0.167 0.000 0.326 9 Q C 0.060 176.090 176.000 0.050 0.000 1.402 9 Q CA -0.333 55.495 55.803 0.041 0.000 0.994 9 Q CB 0.257 29.015 28.738 0.033 0.000 1.647 9 Q HN 0.413 nan 8.270 nan 0.000 0.523 10 G N 1.090 109.921 108.800 0.051 0.000 2.740 10 G HA2 0.169 4.029 3.960 -0.167 0.000 0.296 10 G HA3 0.169 4.029 3.960 -0.167 0.000 0.296 10 G C 0.087 175.005 174.900 0.031 0.000 1.439 10 G CA -0.784 44.344 45.100 0.047 0.000 1.066 10 G HN 0.370 nan 8.290 nan 0.000 0.527 11 N N 0.607 119.323 118.700 0.026 0.000 2.461 11 N HA -0.039 4.601 4.740 -0.167 0.000 0.188 11 N C 0.697 176.215 175.510 0.013 0.000 1.134 11 N CA 0.443 53.505 53.050 0.020 0.000 0.878 11 N CB 0.172 38.672 38.487 0.022 0.000 0.972 11 N HN 0.440 nan 8.380 nan 0.000 0.456 12 N N -0.214 118.491 118.700 0.008 0.000 2.299 12 N HA 0.134 4.774 4.740 -0.167 0.000 0.246 12 N C -0.759 174.723 175.510 -0.046 0.000 1.254 12 N CA -0.436 52.612 53.050 -0.003 0.000 0.879 12 N CB -0.234 38.265 38.487 0.020 0.000 1.214 12 N HN 0.107 nan 8.380 nan 0.000 0.510 13 L N 0.455 121.634 121.223 -0.074 0.000 2.417 13 L HA 0.467 4.707 4.340 -0.167 0.000 0.268 13 L C -1.681 175.076 176.870 -0.188 0.000 1.158 13 L CA -1.727 52.994 54.840 -0.198 0.000 0.819 13 L CB -0.022 41.951 42.059 -0.143 0.000 1.112 13 L HN -0.087 nan 8.230 nan 0.000 0.458 14 P HA 0.132 nan 4.420 nan 0.000 0.271 14 P C -2.479 174.778 177.300 -0.073 0.000 1.233 14 P CA -0.796 62.197 63.100 -0.178 0.000 0.789 14 P CB -0.220 31.338 31.700 -0.236 0.000 0.951 15 P HA -0.030 nan 4.420 nan 0.000 0.268 15 P C 0.979 178.310 177.300 0.050 0.000 1.205 15 P CA 0.052 63.162 63.100 0.017 0.000 0.771 15 P CB 0.322 32.030 31.700 0.013 0.000 0.858 16 V N 2.396 122.366 119.914 0.092 0.000 2.363 16 V HA -0.319 3.701 4.120 -0.167 0.000 0.254 16 V C 2.131 178.271 176.094 0.077 0.000 1.074 16 V CA 2.806 65.194 62.300 0.147 0.000 1.069 16 V CB -1.346 30.556 31.823 0.132 0.000 0.659 16 V HN 0.730 nan 8.190 nan 0.000 0.455 17 S N -0.953 114.772 115.700 0.041 0.000 2.436 17 S HA -0.135 4.235 4.470 -0.167 0.000 0.228 17 S C 1.748 176.351 174.600 0.005 0.000 1.014 17 S CA 1.149 59.359 58.200 0.015 0.000 0.950 17 S CB -0.269 62.938 63.200 0.012 0.000 0.784 17 S HN 0.719 nan 8.310 nan 0.000 0.504 18 E N 1.004 121.209 120.200 0.009 0.000 2.107 18 E HA -0.018 4.231 4.350 -0.167 0.000 0.191 18 E C 2.029 178.634 176.600 0.008 0.000 0.982 18 E CA 0.941 57.343 56.400 0.003 0.000 0.809 18 E CB -0.263 29.438 29.700 0.000 0.000 0.756 18 E HN 0.362 nan 8.360 nan 0.000 0.459 19 V N 1.850 121.778 119.914 0.024 0.000 2.332 19 V HA -0.269 3.751 4.120 -0.167 0.000 0.248 19 V C 2.179 178.297 176.094 0.040 0.000 1.055 19 V CA 1.242 63.571 62.300 0.047 0.000 1.038 19 V CB -0.407 31.380 31.823 -0.060 0.000 0.651 19 V HN 0.319 nan 8.190 nan 0.000 0.450 20 I N 0.561 121.115 120.570 -0.028 0.000 2.394 20 I HA -0.166 3.903 4.170 -0.167 0.000 0.251 20 I C 2.602 178.718 176.117 -0.002 0.000 1.136 20 I CA 1.759 63.025 61.300 -0.057 0.000 1.425 20 I CB -1.721 36.224 38.000 -0.091 0.000 1.079 20 I HN 0.316 nan 8.210 nan 0.000 0.425 21 A N 0.979 123.792 122.820 -0.011 0.000 1.854 21 A HA -0.165 4.055 4.320 -0.167 0.000 0.214 21 A C 2.276 179.838 177.584 -0.036 0.000 1.192 21 A CA 1.016 53.041 52.037 -0.020 0.000 0.611 21 A CB -0.967 18.020 19.000 -0.023 0.000 0.832 21 A HN 0.323 nan 8.150 nan 0.000 0.442 22 L N -1.053 120.127 121.223 -0.071 0.000 2.021 22 L HA -0.237 4.003 4.340 -0.167 0.000 0.215 22 L C 2.243 178.971 176.870 -0.237 0.000 1.074 22 L CA 2.077 56.800 54.840 -0.196 0.000 0.760 22 L CB -1.223 40.649 42.059 -0.312 0.000 0.889 22 L HN 0.510 nan 8.230 nan 0.000 0.433 23 Y N -0.277 119.855 120.300 -0.279 0.000 2.097 23 Y HA -0.329 4.123 4.550 -0.164 0.000 0.282 23 Y C 2.720 178.527 175.900 -0.155 0.000 1.152 23 Y CA 2.208 60.155 58.100 -0.254 0.000 1.136 23 Y CB -0.335 37.985 38.460 -0.233 0.000 0.975 23 Y HN 0.139 nan 8.280 nan 0.000 0.498 24 K N 0.676 121.108 120.400 0.054 0.000 2.063 24 K HA -0.231 3.989 4.320 -0.167 0.000 0.208 24 K C 2.041 178.638 176.600 -0.004 0.000 1.048 24 K CA 1.784 58.079 56.287 0.013 0.000 0.928 24 K CB -0.225 32.271 32.500 -0.007 0.000 0.713 24 K HN 0.152 nan 8.250 nan 0.000 0.442 25 K N -0.604 119.782 120.400 -0.024 0.000 2.148 25 K HA 0.004 4.223 4.320 -0.167 0.000 0.204 25 K C 1.031 177.635 176.600 0.006 0.000 1.050 25 K CA 1.475 57.748 56.287 -0.022 0.000 0.942 25 K CB 0.070 32.543 32.500 -0.045 0.000 0.724 25 K HN 0.006 nan 8.250 nan 0.000 0.446 26 S N 1.521 117.226 115.700 0.008 0.000 2.671 26 S HA 0.072 4.442 4.470 -0.167 0.000 0.220 26 S C -0.316 174.357 174.600 0.121 0.000 0.951 26 S CA -0.096 58.174 58.200 0.116 0.000 0.932 26 S CB -0.171 63.132 63.200 0.171 0.000 0.777 26 S HN 0.380 nan 8.310 nan 0.000 0.508 27 N N 1.448 120.181 118.700 0.054 0.000 2.714 27 N HA -0.164 4.476 4.740 -0.167 0.000 0.252 27 N C -0.798 174.747 175.510 0.058 0.000 1.014 27 N CA 0.652 53.733 53.050 0.053 0.000 0.735 27 N CB -1.516 37.006 38.487 0.058 0.000 0.924 27 N HN 0.508 nan 8.380 nan 0.000 0.540 28 I N 0.523 121.103 120.570 0.016 0.000 2.304 28 I HA 0.122 4.192 4.170 -0.167 0.000 0.291 28 I C 1.438 177.604 176.117 0.081 0.000 1.018 28 I CA -0.284 61.009 61.300 -0.011 0.000 1.260 28 I CB 1.250 39.123 38.000 -0.213 0.000 1.390 28 I HN 0.094 nan 8.210 nan 0.000 0.475 29 T N 2.656 117.243 114.554 0.054 0.000 3.214 29 T HA 0.385 4.635 4.350 -0.167 0.000 0.264 29 T C 0.428 175.156 174.700 0.047 0.000 1.012 29 T CA -0.415 61.708 62.100 0.038 0.000 0.901 29 T CB -0.075 68.800 68.868 0.012 0.000 1.070 29 T HN 0.544 nan 8.240 nan 0.000 0.561 30 R N 0.683 121.244 120.500 0.101 0.000 2.515 30 R HA 0.585 4.825 4.340 -0.167 0.000 0.278 30 R C -1.419 175.058 176.300 0.295 0.000 1.107 30 R CA -0.456 55.753 56.100 0.181 0.000 0.945 30 R CB 2.249 32.639 30.300 0.149 0.000 1.219 30 R HN 0.372 nan 8.270 nan 0.000 0.434 31 M N 2.558 122.286 119.600 0.214 0.000 2.530 31 M HA 0.556 4.936 4.480 -0.167 0.000 0.307 31 M C -1.466 174.883 176.300 0.082 0.000 1.161 31 M CA -0.811 54.575 55.300 0.142 0.000 0.903 31 M CB 2.486 34.943 32.600 -0.237 0.000 1.711 31 M HN 0.639 nan 8.290 nan 0.000 0.451 32 R N 5.060 125.601 120.500 0.068 0.000 2.599 32 R HA 0.797 5.037 4.340 -0.167 0.000 0.295 32 R C -1.488 174.743 176.300 -0.114 0.000 0.963 32 R CA -0.605 55.415 56.100 -0.133 0.000 0.883 32 R CB 1.497 31.616 30.300 -0.302 0.000 1.171 32 R HN 0.867 nan 8.270 nan 0.000 0.450 33 I N 0.435 120.878 120.570 -0.211 0.000 2.828 33 I HA 0.381 4.450 4.170 -0.167 0.000 0.302 33 I C -1.042 174.893 176.117 -0.304 0.000 1.101 33 I CA -1.076 60.130 61.300 -0.157 0.000 1.031 33 I CB 2.205 40.196 38.000 -0.015 0.000 1.231 33 I HN 0.726 nan 8.210 nan 0.000 0.427 34 Y N 1.229 121.555 120.300 0.043 0.000 2.458 34 Y HA 0.241 4.690 4.550 -0.169 0.000 0.256 34 Y C 0.147 176.083 175.900 0.060 0.000 1.159 34 Y CA -0.477 57.651 58.100 0.046 0.000 1.261 34 Y CB 0.239 38.722 38.460 0.039 0.000 1.119 34 Y HN 0.629 nan 8.280 nan 0.000 0.524 35 D N -1.276 119.222 120.400 0.163 0.000 2.583 35 D HA 0.184 4.723 4.640 -0.167 0.000 0.248 35 D C -3.102 173.266 176.300 0.113 0.000 1.209 35 D CA -2.208 51.884 54.000 0.153 0.000 0.848 35 D CB 2.261 43.135 40.800 0.122 0.000 1.431 35 D HN -0.234 nan 8.370 nan 0.000 0.436 36 P HA 0.091 nan 4.420 nan 0.000 0.225 36 P C -0.157 177.116 177.300 -0.046 0.000 1.813 36 P CA -0.427 62.667 63.100 -0.011 0.000 1.013 36 P CB -0.327 31.279 31.700 -0.156 0.000 1.961 37 N N 2.516 121.198 118.700 -0.030 0.000 2.438 37 N HA -0.040 4.600 4.740 -0.167 0.000 0.267 37 N C 1.165 176.634 175.510 -0.069 0.000 1.222 37 N CA 0.188 53.218 53.050 -0.033 0.000 0.930 37 N CB 0.810 39.279 38.487 -0.030 0.000 1.083 37 N HN 0.136 nan 8.380 nan 0.000 0.476 38 Q N 3.509 123.288 119.800 -0.035 0.000 2.096 38 Q HA -0.137 4.103 4.340 -0.167 0.000 0.204 38 Q C 1.705 177.699 176.000 -0.010 0.000 0.982 38 Q CA 1.766 57.562 55.803 -0.011 0.000 0.850 38 Q CB -0.618 28.155 28.738 0.058 0.000 0.901 38 Q HN 0.787 nan 8.270 nan 0.000 0.422 39 A N 0.407 123.230 122.820 0.007 0.000 1.933 39 A HA -0.108 4.112 4.320 -0.167 0.000 0.218 39 A C 2.471 180.058 177.584 0.004 0.000 1.175 39 A CA 1.510 53.559 52.037 0.020 0.000 0.628 39 A CB -0.591 18.428 19.000 0.032 0.000 0.814 39 A HN 0.207 nan 8.150 nan 0.000 0.444 40 V N 0.096 120.006 119.914 -0.007 0.000 2.307 40 V HA -0.240 3.780 4.120 -0.167 0.000 0.245 40 V C 2.545 178.578 176.094 -0.103 0.000 1.045 40 V CA 1.853 64.156 62.300 0.004 0.000 1.024 40 V CB -0.835 31.009 31.823 0.034 0.000 0.651 40 V HN 0.563 nan 8.190 nan 0.000 0.449 41 L N -0.276 120.812 121.223 -0.226 0.000 2.079 41 L HA -0.174 4.065 4.340 -0.167 0.000 0.210 41 L C 2.793 179.453 176.870 -0.350 0.000 1.081 41 L CA 1.433 55.980 54.840 -0.489 0.000 0.752 41 L CB -0.642 40.787 42.059 -1.050 0.000 0.896 41 L HN 0.362 nan 8.230 nan 0.000 0.433 42 E N 0.227 120.353 120.200 -0.123 0.000 2.051 42 E HA -0.199 4.051 4.350 -0.167 0.000 0.192 42 E C 2.317 178.921 176.600 0.007 0.000 0.991 42 E CA 1.422 57.858 56.400 0.061 0.000 0.799 42 E CB -0.269 29.490 29.700 0.099 0.000 0.748 42 E HN 0.475 nan 8.360 nan 0.000 0.449 43 A N 1.034 123.841 122.820 -0.022 0.000 2.019 43 A HA -0.106 4.114 4.320 -0.167 0.000 0.219 43 A C 2.275 179.820 177.584 -0.066 0.000 1.164 43 A CA 0.875 52.895 52.037 -0.028 0.000 0.644 43 A CB -0.551 18.441 19.000 -0.013 0.000 0.805 43 A HN 0.160 nan 8.150 nan 0.000 0.449 44 L N -0.809 120.349 121.223 -0.108 0.000 2.395 44 L HA 0.011 4.251 4.340 -0.167 0.000 0.218 44 L C 0.790 177.580 176.870 -0.133 0.000 1.130 44 L CA -0.131 54.618 54.840 -0.152 0.000 0.826 44 L CB -0.187 41.741 42.059 -0.217 0.000 0.941 44 L HN 0.270 nan 8.230 nan 0.000 0.451 45 R N 0.599 121.050 120.500 -0.082 0.000 2.494 45 R HA 0.022 4.262 4.340 -0.167 0.000 0.291 45 R C 1.247 177.506 176.300 -0.067 0.000 0.953 45 R CA 0.823 56.892 56.100 -0.051 0.000 1.098 45 R CB -0.235 30.076 30.300 0.019 0.000 0.911 45 R HN 0.348 nan 8.270 nan 0.000 0.407 46 G N 1.545 110.292 108.800 -0.088 0.000 2.168 46 G HA2 -0.374 3.486 3.960 -0.167 0.000 0.263 46 G HA3 -0.374 3.486 3.960 -0.167 0.000 0.263 46 G C 0.867 175.716 174.900 -0.085 0.000 0.977 46 G CA 0.794 45.845 45.100 -0.083 0.000 0.659 46 G HN 0.710 nan 8.290 nan 0.000 0.533 47 S N -0.496 115.143 115.700 -0.101 0.000 2.446 47 S HA 0.053 4.423 4.470 -0.167 0.000 0.225 47 S C 1.292 175.835 174.600 -0.094 0.000 1.016 47 S CA 1.246 59.389 58.200 -0.096 0.000 0.943 47 S CB -0.340 62.789 63.200 -0.118 0.000 0.786 47 S HN 1.194 nan 8.310 nan 0.000 0.508 48 N N -0.051 118.581 118.700 -0.114 0.000 2.909 48 N HA -0.119 4.521 4.740 -0.167 0.000 0.242 48 N C -0.904 174.548 175.510 -0.097 0.000 0.975 48 N CA 0.787 53.774 53.050 -0.106 0.000 0.921 48 N CB -1.670 36.770 38.487 -0.078 0.000 1.112 48 N HN 0.517 nan 8.380 nan 0.000 0.581 49 I N 2.173 122.674 120.570 -0.115 0.000 2.452 49 I HA 0.014 4.083 4.170 -0.167 0.000 0.287 49 I C 0.694 176.749 176.117 -0.104 0.000 1.079 49 I CA 0.199 61.437 61.300 -0.103 0.000 1.387 49 I CB 0.402 38.305 38.000 -0.162 0.000 1.404 49 I HN 0.057 nan 8.210 nan 0.000 0.522 50 E N 6.252 126.424 120.200 -0.047 0.000 2.376 50 E HA 0.213 4.463 4.350 -0.167 0.000 0.266 50 E C -0.718 175.891 176.600 0.014 0.000 1.009 50 E CA -0.388 55.997 56.400 -0.025 0.000 0.902 50 E CB 1.248 30.958 29.700 0.016 0.000 0.972 50 E HN 0.274 nan 8.360 nan 0.000 0.439 51 L N 3.821 125.040 121.223 -0.006 0.000 2.342 51 L HA 0.463 4.703 4.340 -0.167 0.000 0.271 51 L C -1.122 175.809 176.870 0.102 0.000 1.008 51 L CA -0.497 54.361 54.840 0.031 0.000 0.818 51 L CB 1.519 43.561 42.059 -0.029 0.000 1.296 51 L HN 0.502 nan 8.230 nan 0.000 0.427 52 I N 5.465 126.064 120.570 0.049 0.000 2.371 52 I HA 0.243 4.313 4.170 -0.167 0.000 0.282 52 I C -0.881 175.260 176.117 0.039 0.000 1.031 52 I CA -0.685 60.643 61.300 0.047 0.000 1.180 52 I CB 1.431 39.329 38.000 -0.171 0.000 1.336 52 I HN 0.437 nan 8.210 nan 0.000 0.467 53 L N 6.745 128.055 121.223 0.145 0.000 2.331 53 L HA 0.614 4.853 4.340 -0.167 0.000 0.278 53 L C 0.423 177.368 176.870 0.126 0.000 1.106 53 L CA 0.307 55.240 54.840 0.154 0.000 0.824 53 L CB 1.070 43.255 42.059 0.211 0.000 1.142 53 L HN 0.516 nan 8.230 nan 0.000 0.443 54 G N 4.240 113.098 108.800 0.096 0.000 2.417 54 G HA2 0.569 4.428 3.960 -0.167 0.000 0.334 54 G HA3 0.569 4.428 3.960 -0.167 0.000 0.334 54 G C -1.398 173.606 174.900 0.174 0.000 1.150 54 G CA -0.549 44.599 45.100 0.081 0.000 0.923 54 G HN 0.494 nan 8.290 nan 0.000 0.485 55 V N 3.307 123.258 119.914 0.061 0.000 2.350 55 V HA 0.273 4.292 4.120 -0.167 0.000 0.276 55 V C -1.917 174.191 176.094 0.023 0.000 1.028 55 V CA -1.425 60.867 62.300 -0.013 0.000 0.860 55 V CB 1.626 33.260 31.823 -0.315 0.000 0.990 55 V HN 0.576 nan 8.190 nan 0.000 0.453 56 P HA 0.121 nan 4.420 nan 0.000 0.267 56 P C 0.544 177.852 177.300 0.014 0.000 1.200 56 P CA -0.024 63.119 63.100 0.071 0.000 0.772 56 P CB 0.555 32.311 31.700 0.094 0.000 0.855 57 N N 0.713 119.414 118.700 0.003 0.000 2.205 57 N HA -0.140 4.499 4.740 -0.167 0.000 0.186 57 N C 1.541 177.042 175.510 -0.016 0.000 1.015 57 N CA 1.651 54.679 53.050 -0.037 0.000 0.862 57 N CB -0.740 37.700 38.487 -0.078 0.000 0.986 57 N HN 0.478 nan 8.380 nan 0.000 0.429 58 S N -0.271 115.444 115.700 0.025 0.000 2.507 58 S HA -0.041 4.329 4.470 -0.167 0.000 0.235 58 S C 0.851 175.463 174.600 0.021 0.000 0.988 58 S CA 0.799 59.034 58.200 0.058 0.000 0.944 58 S CB 0.059 63.304 63.200 0.076 0.000 0.762 58 S HN 0.108 nan 8.310 nan 0.000 0.526 59 D N 0.873 121.265 120.400 -0.014 0.000 2.369 59 D HA 0.302 4.841 4.640 -0.167 0.000 0.211 59 D C 1.625 177.838 176.300 -0.145 0.000 1.077 59 D CA -0.001 53.965 54.000 -0.057 0.000 0.842 59 D CB -0.088 40.694 40.800 -0.031 0.000 0.947 59 D HN 0.348 nan 8.370 nan 0.000 0.509 60 L N 0.663 121.803 121.223 -0.137 0.000 1.989 60 L HA -0.253 3.987 4.340 -0.167 0.000 0.211 60 L C 2.626 179.306 176.870 -0.316 0.000 1.071 60 L CA 1.496 56.238 54.840 -0.163 0.000 0.749 60 L CB -0.456 41.581 42.059 -0.036 0.000 0.890 60 L HN 0.045 nan 8.230 nan 0.000 0.431 61 Q N -0.248 119.219 119.800 -0.556 0.000 2.077 61 Q HA -0.291 3.949 4.340 -0.167 0.000 0.206 61 Q C 2.335 178.017 176.000 -0.531 0.000 0.989 61 Q CA 2.493 57.631 55.803 -1.109 0.000 0.853 61 Q CB -0.216 27.904 28.738 -1.030 0.000 0.907 61 Q HN 0.399 nan 8.270 nan 0.000 0.418 62 S N -0.600 114.914 115.700 -0.309 0.000 2.383 62 S HA -0.123 4.247 4.470 -0.167 0.000 0.229 62 S C 1.618 176.119 174.600 -0.164 0.000 1.030 62 S CA 1.061 59.151 58.200 -0.183 0.000 1.002 62 S CB -0.141 62.998 63.200 -0.102 0.000 0.829 62 S HN 0.454 nan 8.310 nan 0.000 0.467 63 L N 2.138 123.240 121.223 -0.202 0.000 2.599 63 L HA 0.142 4.381 4.340 -0.167 0.000 0.230 63 L C 2.471 179.251 176.870 -0.150 0.000 1.141 63 L CA 1.464 56.190 54.840 -0.190 0.000 0.877 63 L CB -1.126 40.757 42.059 -0.293 0.000 1.009 63 L HN 0.605 nan 8.230 nan 0.000 0.447 64 T N -4.106 110.356 114.554 -0.154 0.000 3.118 64 T HA -0.057 4.192 4.350 -0.167 0.000 0.260 64 T C 1.021 175.682 174.700 -0.066 0.000 1.139 64 T CA 0.026 62.074 62.100 -0.087 0.000 1.085 64 T CB -0.413 68.430 68.868 -0.042 0.000 0.934 64 T HN 0.229 nan 8.240 nan 0.000 0.518 65 N N 2.137 120.790 118.700 -0.077 0.000 2.439 65 N HA 0.198 4.838 4.740 -0.167 0.000 0.249 65 N C -2.169 173.319 175.510 -0.036 0.000 1.003 65 N CA -1.984 51.037 53.050 -0.048 0.000 0.942 65 N CB 1.986 40.444 38.487 -0.047 0.000 1.115 65 N HN -0.060 nan 8.380 nan 0.000 0.505 66 P HA -0.207 nan 4.420 nan 0.000 0.218 66 P C 1.478 178.775 177.300 -0.005 0.000 1.154 66 P CA 1.315 64.405 63.100 -0.017 0.000 0.872 66 P CB 0.297 31.989 31.700 -0.013 0.000 0.790 67 S N -1.279 114.420 115.700 -0.003 0.000 2.356 67 S HA -0.200 4.170 4.470 -0.167 0.000 0.223 67 S C 1.831 176.443 174.600 0.020 0.000 1.032 67 S CA 1.832 60.036 58.200 0.007 0.000 1.005 67 S CB -1.277 61.925 63.200 0.003 0.000 0.867 67 S HN 0.192 nan 8.310 nan 0.000 0.449 68 N N 0.826 119.534 118.700 0.013 0.000 2.205 68 N HA -0.067 4.572 4.740 -0.167 0.000 0.186 68 N C 1.940 177.493 175.510 0.071 0.000 1.015 68 N CA 0.998 54.068 53.050 0.033 0.000 0.862 68 N CB -0.268 38.220 38.487 0.000 0.000 0.986 68 N HN 0.525 nan 8.380 nan 0.000 0.429 69 A N 1.687 124.527 122.820 0.034 0.000 1.929 69 A HA -0.081 4.138 4.320 -0.167 0.000 0.216 69 A C 2.014 179.669 177.584 0.118 0.000 1.176 69 A CA 0.982 53.051 52.037 0.052 0.000 0.628 69 A CB -0.117 18.872 19.000 -0.019 0.000 0.816 69 A HN 0.135 nan 8.150 nan 0.000 0.444 70 K N -0.244 120.198 120.400 0.070 0.000 2.032 70 K HA -0.142 4.078 4.320 -0.167 0.000 0.209 70 K C 2.440 179.090 176.600 0.084 0.000 1.048 70 K CA 1.498 57.821 56.287 0.060 0.000 0.927 70 K CB -0.372 32.144 32.500 0.027 0.000 0.712 70 K HN 0.442 nan 8.250 nan 0.000 0.441 71 S N 0.486 116.239 115.700 0.088 0.000 2.353 71 S HA -0.210 4.160 4.470 -0.167 0.000 0.222 71 S C 1.711 176.385 174.600 0.123 0.000 1.035 71 S CA 1.363 59.613 58.200 0.083 0.000 1.025 71 S CB -0.386 62.861 63.200 0.077 0.000 0.902 71 S HN 0.494 nan 8.310 nan 0.000 0.440 72 W N 1.523 122.818 121.300 -0.009 0.000 2.317 72 W HA -0.158 4.401 4.660 -0.168 0.000 0.318 72 W C 2.166 178.681 176.519 -0.007 0.000 1.227 72 W CA 1.838 59.181 57.345 -0.004 0.000 1.269 72 W CB -0.713 28.739 29.460 -0.014 0.000 1.155 72 W HN 0.116 nan 8.180 nan 0.000 0.484 73 V N 0.263 120.390 119.914 0.356 0.000 2.626 73 V HA -0.300 3.719 4.120 -0.167 0.000 0.252 73 V C 2.162 178.261 176.094 0.009 0.000 1.067 73 V CA 2.190 64.605 62.300 0.192 0.000 1.081 73 V CB -0.844 31.090 31.823 0.186 0.000 0.686 73 V HN 0.225 nan 8.190 nan 0.000 0.468 74 Q N 0.464 120.272 119.800 0.014 0.000 2.083 74 Q HA -0.168 4.071 4.340 -0.167 0.000 0.198 74 Q C 2.280 178.250 176.000 -0.049 0.000 0.969 74 Q CA 1.862 57.654 55.803 -0.018 0.000 0.838 74 Q CB -0.294 28.440 28.738 -0.007 0.000 0.900 74 Q HN 0.584 nan 8.270 nan 0.000 0.436 75 K N -0.755 119.597 120.400 -0.081 0.000 2.116 75 K HA -0.029 4.191 4.320 -0.167 0.000 0.203 75 K C 0.982 177.543 176.600 -0.066 0.000 1.052 75 K CA 1.449 57.681 56.287 -0.092 0.000 0.952 75 K CB 0.045 32.477 32.500 -0.114 0.000 0.729 75 K HN 0.249 nan 8.250 nan 0.000 0.446 76 N N -0.982 117.559 118.700 -0.264 0.000 2.250 76 N HA 0.016 4.655 4.740 -0.167 0.000 0.190 76 N C 0.916 176.365 175.510 -0.101 0.000 1.116 76 N CA -0.181 52.697 53.050 -0.287 0.000 0.881 76 N CB 1.109 38.965 38.487 -1.051 0.000 1.006 76 N HN -0.083 nan 8.380 nan 0.000 0.491 77 V N 0.051 119.892 119.914 -0.122 0.000 2.950 77 V HA 0.116 4.135 4.120 -0.167 0.000 0.231 77 V C 1.871 178.104 176.094 0.232 0.000 1.205 77 V CA 0.421 62.625 62.300 -0.160 0.000 1.239 77 V CB -0.069 31.543 31.823 -0.351 0.000 1.050 77 V HN 0.031 nan 8.190 nan 0.000 0.498 78 R N 0.798 121.358 120.500 0.101 0.000 2.096 78 R HA -0.082 4.158 4.340 -0.167 0.000 0.235 78 R C 2.285 178.658 176.300 0.121 0.000 1.127 78 R CA 1.501 57.666 56.100 0.108 0.000 0.968 78 R CB -0.747 29.555 30.300 0.004 0.000 0.861 78 R HN 0.573 nan 8.270 nan 0.000 0.440 79 G N -0.354 108.447 108.800 0.002 0.000 2.479 79 G HA2 -0.219 3.641 3.960 -0.167 0.000 0.220 79 G HA3 -0.219 3.641 3.960 -0.167 0.000 0.220 79 G C 0.917 175.602 174.900 -0.358 0.000 1.115 79 G CA 0.621 45.569 45.100 -0.253 0.000 0.757 79 G HN 0.260 nan 8.290 nan 0.000 0.560 80 F N -3.011 117.072 119.950 0.221 0.000 2.728 80 F HA 0.300 4.727 4.527 -0.166 0.000 0.314 80 F C 1.827 177.780 175.800 0.255 0.000 1.094 80 F CA -1.456 56.668 58.000 0.208 0.000 1.217 80 F CB 0.081 39.219 39.000 0.231 0.000 1.056 80 F HN 0.140 nan 8.300 nan 0.000 0.577 81 W N 2.182 123.680 121.300 0.330 0.000 2.290 81 W HA -0.349 4.211 4.660 -0.167 0.000 0.323 81 W C 2.612 179.194 176.519 0.105 0.000 1.260 81 W CA 2.878 60.376 57.345 0.255 0.000 1.266 81 W CB -0.596 28.978 29.460 0.190 0.000 1.149 81 W HN 0.079 nan 8.180 nan 0.000 0.482 82 S N -1.758 113.961 115.700 0.033 0.000 2.515 82 S HA -0.079 4.290 4.470 -0.167 0.000 0.231 82 S C 1.718 176.192 174.600 -0.209 0.000 0.987 82 S CA 1.210 59.264 58.200 -0.242 0.000 0.936 82 S CB -0.201 62.990 63.200 -0.016 0.000 0.766 82 S HN 0.253 nan 8.310 nan 0.000 0.528 83 S N -0.417 115.219 115.700 -0.108 0.000 2.575 83 S HA 0.386 4.755 4.470 -0.167 0.000 0.230 83 S C 0.116 174.626 174.600 -0.151 0.000 1.062 83 S CA -0.267 57.879 58.200 -0.090 0.000 0.913 83 S CB 0.314 63.522 63.200 0.012 0.000 0.837 83 S HN 0.281 nan 8.310 nan 0.000 0.487 84 V N 2.734 122.515 119.914 -0.221 0.000 2.417 84 V HA 0.515 4.535 4.120 -0.167 0.000 0.291 84 V C 0.084 175.805 176.094 -0.621 0.000 1.024 84 V CA -0.770 61.245 62.300 -0.476 0.000 0.861 84 V CB 1.474 32.852 31.823 -0.743 0.000 0.985 84 V HN 0.218 nan 8.190 nan 0.000 0.436 85 R N 4.000 124.213 120.500 -0.477 0.000 3.266 85 R HA 0.288 4.527 4.340 -0.167 0.000 0.224 85 R C -0.932 175.221 176.300 -0.244 0.000 1.525 85 R CA -0.332 55.577 56.100 -0.318 0.000 1.364 85 R CB -0.261 29.912 30.300 -0.212 0.000 1.276 85 R HN 0.505 nan 8.270 nan 0.000 0.660 86 F N 1.512 121.461 119.950 -0.001 0.000 2.504 86 F HA 0.125 4.551 4.527 -0.168 0.000 0.369 86 F C 1.665 177.462 175.800 -0.005 0.000 1.082 86 F CA 0.013 58.031 58.000 0.030 0.000 1.216 86 F CB 0.878 39.949 39.000 0.119 0.000 1.108 86 F HN 0.326 nan 8.300 nan 0.000 0.554 87 R N 1.658 122.227 120.500 0.115 0.000 2.194 87 R HA 0.189 4.429 4.340 -0.167 0.000 0.194 87 R C -0.812 175.291 176.300 -0.328 0.000 0.985 87 R CA 0.390 56.392 56.100 -0.164 0.000 1.104 87 R CB 0.433 30.552 30.300 -0.303 0.000 1.092 87 R HN 0.532 nan 8.270 nan 0.000 0.555 88 Y N -0.465 119.922 120.300 0.145 0.000 2.545 88 Y HA 0.481 4.930 4.550 -0.168 0.000 0.348 88 Y C -0.608 175.344 175.900 0.086 0.000 1.002 88 Y CA -1.136 57.020 58.100 0.093 0.000 1.039 88 Y CB 1.799 40.284 38.460 0.042 0.000 1.271 88 Y HN -0.128 nan 8.280 nan 0.000 0.467 89 I N 2.300 123.021 120.570 0.252 0.000 2.437 89 I HA 0.449 4.519 4.170 -0.167 0.000 0.279 89 I C -0.483 175.690 176.117 0.092 0.000 1.028 89 I CA -0.799 60.595 61.300 0.156 0.000 1.142 89 I CB 1.182 39.262 38.000 0.134 0.000 1.266 89 I HN 0.768 nan 8.210 nan 0.000 0.461 90 A N 7.183 130.035 122.820 0.052 0.000 2.671 90 A HA 0.397 4.616 4.320 -0.167 0.000 0.306 90 A C 0.076 177.645 177.584 -0.025 0.000 1.473 90 A CA -0.290 51.745 52.037 -0.005 0.000 1.155 90 A CB -0.329 18.645 19.000 -0.044 0.000 1.123 90 A HN 0.466 nan 8.150 nan 0.000 0.545 91 V N 2.946 122.833 119.914 -0.044 0.000 2.364 91 V HA 0.515 4.535 4.120 -0.167 0.000 0.252 91 V C 1.032 177.091 176.094 -0.059 0.000 1.075 91 V CA 0.956 63.200 62.300 -0.092 0.000 1.033 91 V CB -1.094 30.660 31.823 -0.114 0.000 1.116 91 V HN 1.618 nan 8.190 nan 0.000 0.488 92 G N 4.101 112.871 108.800 -0.049 0.000 2.662 92 G HA2 -0.062 3.797 3.960 -0.167 0.000 0.686 92 G HA3 -0.062 3.797 3.960 -0.167 0.000 0.686 92 G C -0.960 173.936 174.900 -0.007 0.000 1.271 92 G CA -0.429 44.653 45.100 -0.030 0.000 0.816 92 G HN 0.955 nan 8.290 nan 0.000 0.608 93 N N 0.511 119.203 118.700 -0.012 0.000 2.542 93 N HA 0.467 5.107 4.740 -0.167 0.000 0.288 93 N C 0.173 175.658 175.510 -0.042 0.000 1.115 93 N CA 0.256 53.307 53.050 0.002 0.000 0.924 93 N CB 1.013 39.539 38.487 0.064 0.000 1.526 93 N HN 0.908 nan 8.380 nan 0.000 0.515 94 E N 1.558 121.734 120.200 -0.041 0.000 2.360 94 E HA -0.237 4.012 4.350 -0.167 0.000 0.238 94 E C -0.590 175.943 176.600 -0.111 0.000 1.186 94 E CA 0.553 56.912 56.400 -0.069 0.000 0.719 94 E CB -1.308 28.340 29.700 -0.088 0.000 1.236 94 E HN 0.549 nan 8.360 nan 0.000 0.386 95 I N 1.302 121.806 120.570 -0.109 0.000 2.325 95 I HA 0.129 4.199 4.170 -0.167 0.000 0.291 95 I C 0.543 176.495 176.117 -0.276 0.000 1.019 95 I CA -0.067 61.112 61.300 -0.201 0.000 1.302 95 I CB 1.422 39.321 38.000 -0.168 0.000 1.401 95 I HN 0.046 nan 8.210 nan 0.000 0.485 96 S N 8.259 123.752 115.700 -0.346 0.000 2.500 96 S HA 0.509 4.878 4.470 -0.167 0.000 0.301 96 S C -1.852 172.467 174.600 -0.468 0.000 1.092 96 S CA -1.616 56.359 58.200 -0.374 0.000 1.030 96 S CB 1.853 64.926 63.200 -0.213 0.000 1.031 96 S HN 0.424 nan 8.310 nan 0.000 0.483 97 P HA 0.042 nan 4.420 nan 0.000 0.237 97 P C 0.810 177.965 177.300 -0.241 0.000 1.178 97 P CA 0.656 63.493 63.100 -0.438 0.000 0.766 97 P CB -0.112 31.339 31.700 -0.416 0.000 0.876 98 V N -5.272 114.523 119.914 -0.197 0.000 3.252 98 V HA 0.436 4.456 4.120 -0.167 0.000 0.320 98 V C -0.076 175.957 176.094 -0.103 0.000 1.459 98 V CA -0.576 61.652 62.300 -0.119 0.000 1.095 98 V CB -0.606 31.165 31.823 -0.087 0.000 0.997 98 V HN -0.145 nan 8.190 nan 0.000 0.469 99 N N 1.904 120.525 118.700 -0.133 0.000 2.408 99 N HA 0.400 5.039 4.740 -0.167 0.000 0.280 99 N C 0.946 176.409 175.510 -0.078 0.000 1.002 99 N CA -0.296 52.690 53.050 -0.107 0.000 0.907 99 N CB 2.032 40.440 38.487 -0.132 0.000 1.161 99 N HN 0.354 nan 8.380 nan 0.000 0.488 100 R N 1.987 122.469 120.500 -0.030 0.000 2.185 100 R HA -0.147 4.093 4.340 -0.167 0.000 0.247 100 R C 1.478 177.830 176.300 0.086 0.000 1.159 100 R CA 2.024 58.141 56.100 0.030 0.000 0.988 100 R CB -0.204 30.111 30.300 0.025 0.000 0.871 100 R HN 0.666 nan 8.270 nan 0.000 0.458 101 G N -1.419 107.387 108.800 0.011 0.000 2.408 101 G HA2 -0.169 3.691 3.960 -0.167 0.000 0.215 101 G HA3 -0.169 3.691 3.960 -0.167 0.000 0.215 101 G C 1.054 175.880 174.900 -0.124 0.000 1.156 101 G CA 1.035 46.151 45.100 0.026 0.000 0.793 101 G HN 0.507 nan 8.290 nan 0.000 0.535 102 T N -3.497 110.858 114.554 -0.331 0.000 3.332 102 T HA 0.611 4.861 4.350 -0.167 0.000 0.304 102 T C 1.846 176.150 174.700 -0.660 0.000 0.971 102 T CA 0.911 62.610 62.100 -0.668 0.000 0.954 102 T CB 0.732 69.340 68.868 -0.434 0.000 1.175 102 T HN 0.218 nan 8.240 nan 0.000 0.519 103 A N 2.115 124.674 122.820 -0.434 0.000 1.877 103 A HA 0.022 4.242 4.320 -0.167 0.000 0.216 103 A C 2.063 179.489 177.584 -0.263 0.000 1.186 103 A CA 1.375 53.245 52.037 -0.278 0.000 0.620 103 A CB -1.189 17.759 19.000 -0.087 0.000 0.822 103 A HN 0.873 nan 8.150 nan 0.000 0.443 104 W N -0.628 120.592 121.300 -0.134 0.000 2.721 104 W HA 0.106 4.666 4.660 -0.167 0.000 0.245 104 W C 0.931 177.333 176.519 -0.195 0.000 1.276 104 W CA 0.292 57.552 57.345 -0.142 0.000 1.342 104 W CB -1.031 28.392 29.460 -0.061 0.000 1.135 104 W HN 0.257 nan 8.180 nan 0.000 0.654 105 L N 0.585 121.498 121.223 -0.517 0.000 2.470 105 L HA 0.171 4.411 4.340 -0.167 0.000 0.219 105 L C 2.852 179.513 176.870 -0.347 0.000 1.071 105 L CA 0.684 55.294 54.840 -0.383 0.000 0.850 105 L CB -0.877 40.854 42.059 -0.547 0.000 1.040 105 L HN -0.128 nan 8.230 nan 0.000 0.475 106 A N 1.308 123.878 122.820 -0.417 0.000 1.915 106 A HA -0.321 3.899 4.320 -0.167 0.000 0.220 106 A C 2.143 179.620 177.584 -0.178 0.000 1.198 106 A CA 2.421 54.216 52.037 -0.403 0.000 0.647 106 A CB -0.775 17.876 19.000 -0.582 0.000 0.825 106 A HN 0.669 nan 8.150 nan 0.000 0.456 107 Q N -2.235 117.365 119.800 -0.332 0.000 2.508 107 Q HA -0.073 4.167 4.340 -0.167 0.000 0.214 107 Q C 1.117 176.981 176.000 -0.227 0.000 0.979 107 Q CA 1.296 56.921 55.803 -0.296 0.000 0.911 107 Q CB -0.353 28.142 28.738 -0.406 0.000 0.969 107 Q HN 0.606 nan 8.270 nan 0.000 0.504 108 F N -0.105 119.832 119.950 -0.023 0.000 2.582 108 F HA 0.106 4.532 4.527 -0.168 0.000 0.290 108 F C 2.129 177.892 175.800 -0.061 0.000 1.115 108 F CA -0.515 57.459 58.000 -0.044 0.000 1.445 108 F CB -0.409 38.560 39.000 -0.051 0.000 1.126 108 F HN -0.135 nan 8.300 nan 0.000 0.574 109 V N 0.642 120.638 119.914 0.136 0.000 2.220 109 V HA -0.328 3.692 4.120 -0.167 0.000 0.250 109 V C 2.458 178.521 176.094 -0.052 0.000 1.056 109 V CA 1.996 64.326 62.300 0.051 0.000 1.016 109 V CB -0.989 30.906 31.823 0.120 0.000 0.639 109 V HN 0.271 nan 8.190 nan 0.000 0.446 110 L N 1.200 122.368 121.223 -0.092 0.000 1.989 110 L HA -0.069 4.171 4.340 -0.167 0.000 0.211 110 L C 0.026 176.758 176.870 -0.231 0.000 1.071 110 L CA 2.518 57.226 54.840 -0.221 0.000 0.749 110 L CB -2.014 39.914 42.059 -0.219 0.000 0.890 110 L HN 0.256 nan 8.230 nan 0.000 0.431 111 P HA -0.181 nan 4.420 nan 0.000 0.216 111 P C 1.535 178.765 177.300 -0.117 0.000 1.153 111 P CA 2.196 65.237 63.100 -0.097 0.000 0.858 111 P CB -0.207 31.494 31.700 0.001 0.000 0.789 112 A N -1.286 121.476 122.820 -0.097 0.000 1.930 112 A HA -0.167 4.052 4.320 -0.167 0.000 0.217 112 A C 2.188 179.679 177.584 -0.156 0.000 1.175 112 A CA 1.693 53.652 52.037 -0.131 0.000 0.627 112 A CB -1.400 17.519 19.000 -0.134 0.000 0.815 112 A HN 0.103 nan 8.150 nan 0.000 0.443 113 M N -1.050 118.440 119.600 -0.182 0.000 2.117 113 M HA -0.169 4.211 4.480 -0.167 0.000 0.262 113 M C 2.402 178.583 176.300 -0.198 0.000 1.065 113 M CA 1.588 56.783 55.300 -0.175 0.000 1.114 113 M CB -0.318 32.143 32.600 -0.232 0.000 1.361 113 M HN 0.357 nan 8.290 nan 0.000 0.408 114 R N 0.080 120.353 120.500 -0.380 0.000 2.066 114 R HA -0.085 4.155 4.340 -0.167 0.000 0.232 114 R C 2.001 178.292 176.300 -0.015 0.000 1.131 114 R CA 1.330 57.283 56.100 -0.245 0.000 0.955 114 R CB -0.499 29.636 30.300 -0.276 0.000 0.851 114 R HN 0.427 nan 8.270 nan 0.000 0.432 115 N N 0.952 119.617 118.700 -0.059 0.000 2.084 115 N HA -0.144 4.496 4.740 -0.167 0.000 0.190 115 N C 1.928 177.437 175.510 -0.001 0.000 1.030 115 N CA 1.312 54.344 53.050 -0.030 0.000 0.849 115 N CB -0.214 38.240 38.487 -0.053 0.000 1.012 115 N HN 0.220 nan 8.380 nan 0.000 0.423 116 I N 0.435 120.999 120.570 -0.010 0.000 2.226 116 I HA -0.275 3.794 4.170 -0.167 0.000 0.245 116 I C 2.402 178.579 176.117 0.101 0.000 1.100 116 I CA 1.134 62.448 61.300 0.023 0.000 1.374 116 I CB -0.358 37.615 38.000 -0.046 0.000 1.057 116 I HN 0.168 nan 8.210 nan 0.000 0.413 117 H N 1.454 120.566 119.070 0.070 0.000 2.352 117 H HA -0.208 4.248 4.556 -0.167 0.000 0.299 117 H C 1.788 177.170 175.328 0.089 0.000 1.097 117 H CA 2.032 58.160 56.048 0.135 0.000 1.311 117 H CB -0.194 29.763 29.762 0.325 0.000 1.377 117 H HN 0.261 nan 8.280 nan 0.000 0.504 118 D N 0.190 120.548 120.400 -0.070 0.000 2.084 118 D HA -0.129 4.410 4.640 -0.167 0.000 0.194 118 D C 2.328 178.559 176.300 -0.115 0.000 0.990 118 D CA 1.462 55.379 54.000 -0.138 0.000 0.826 118 D CB -0.802 39.973 40.800 -0.041 0.000 0.971 118 D HN 0.525 nan 8.370 nan 0.000 0.453 119 A N 1.551 124.342 122.820 -0.048 0.000 1.903 119 A HA -0.210 4.010 4.320 -0.167 0.000 0.219 119 A C 2.222 179.771 177.584 -0.057 0.000 1.191 119 A CA 1.267 53.286 52.037 -0.030 0.000 0.638 119 A CB -0.689 18.324 19.000 0.022 0.000 0.823 119 A HN 0.158 nan 8.150 nan 0.000 0.451 120 I N -0.680 119.858 120.570 -0.054 0.000 2.286 120 I HA -0.193 3.877 4.170 -0.167 0.000 0.248 120 I C 2.533 178.577 176.117 -0.121 0.000 1.115 120 I CA 1.756 63.018 61.300 -0.064 0.000 1.392 120 I CB -1.203 36.801 38.000 0.007 0.000 1.065 120 I HN 0.433 nan 8.210 nan 0.000 0.418 121 R N 0.452 120.836 120.500 -0.194 0.000 2.090 121 R HA -0.089 4.151 4.340 -0.167 0.000 0.228 121 R C 2.502 178.724 176.300 -0.130 0.000 1.110 121 R CA 1.363 57.350 56.100 -0.189 0.000 0.973 121 R CB 0.094 30.223 30.300 -0.285 0.000 0.869 121 R HN 0.202 nan 8.270 nan 0.000 0.440 122 S N 0.330 115.961 115.700 -0.116 0.000 2.370 122 S HA -0.146 4.224 4.470 -0.167 0.000 0.226 122 S C 1.717 176.256 174.600 -0.101 0.000 1.033 122 S CA 1.389 59.535 58.200 -0.089 0.000 1.011 122 S CB -0.100 63.059 63.200 -0.070 0.000 0.852 122 S HN 0.536 nan 8.310 nan 0.000 0.457 123 A N 0.453 123.199 122.820 -0.123 0.000 2.238 123 A HA 0.464 4.683 4.320 -0.167 0.000 0.208 123 A C 1.379 178.837 177.584 -0.209 0.000 1.177 123 A CA 0.589 52.524 52.037 -0.171 0.000 0.804 123 A CB -0.966 17.919 19.000 -0.193 0.000 0.823 123 A HN 0.838 nan 8.150 nan 0.000 0.482 124 G N -0.418 108.290 108.800 -0.154 0.000 2.386 124 G HA2 -0.215 3.644 3.960 -0.167 0.000 0.295 124 G HA3 -0.215 3.644 3.960 -0.167 0.000 0.295 124 G C 0.258 175.065 174.900 -0.155 0.000 0.979 124 G CA 0.656 45.678 45.100 -0.131 0.000 1.193 124 G HN 0.650 nan 8.290 nan 0.000 0.508 125 L N 0.072 121.215 121.223 -0.133 0.000 3.135 125 L HA 0.156 4.395 4.340 -0.167 0.000 0.279 125 L C 2.404 179.292 176.870 0.028 0.000 1.200 125 L CA 0.300 55.086 54.840 -0.090 0.000 1.016 125 L CB 0.317 42.269 42.059 -0.179 0.000 1.391 125 L HN 0.522 nan 8.230 nan 0.000 0.588 126 Q N -0.167 119.645 119.800 0.021 0.000 2.515 126 Q HA -0.202 4.038 4.340 -0.167 0.000 0.215 126 Q C 0.188 176.251 176.000 0.105 0.000 0.983 126 Q CA 1.680 57.536 55.803 0.089 0.000 0.905 126 Q CB -0.132 28.656 28.738 0.084 0.000 0.961 126 Q HN 0.421 nan 8.270 nan 0.000 0.503 127 D N 0.236 120.688 120.400 0.087 0.000 2.355 127 D HA 0.030 4.569 4.640 -0.167 0.000 0.206 127 D C 1.504 177.865 176.300 0.101 0.000 1.010 127 D CA 0.465 54.517 54.000 0.087 0.000 0.875 127 D CB 0.368 41.211 40.800 0.073 0.000 0.966 127 D HN 0.324 nan 8.370 nan 0.000 0.512 128 Q N -0.425 119.457 119.800 0.138 0.000 2.324 128 Q HA 0.277 4.516 4.340 -0.167 0.000 0.207 128 Q C 0.117 176.201 176.000 0.141 0.000 0.928 128 Q CA 0.475 56.372 55.803 0.157 0.000 0.890 128 Q CB 1.302 30.206 28.738 0.276 0.000 1.001 128 Q HN 0.211 nan 8.270 nan 0.000 0.517 129 I N 1.943 122.612 120.570 0.165 0.000 2.355 129 I HA 0.264 4.334 4.170 -0.167 0.000 0.288 129 I C -0.573 175.639 176.117 0.158 0.000 0.999 129 I CA -0.782 60.613 61.300 0.159 0.000 1.163 129 I CB 1.154 39.262 38.000 0.180 0.000 1.316 129 I HN -0.189 nan 8.210 nan 0.000 0.454 130 K N 5.932 126.439 120.400 0.178 0.000 2.213 130 K HA 0.474 4.694 4.320 -0.167 0.000 0.270 130 K C -0.642 176.106 176.600 0.247 0.000 1.002 130 K CA -0.703 55.719 56.287 0.225 0.000 0.868 130 K CB 2.491 35.176 32.500 0.308 0.000 1.093 130 K HN 0.280 nan 8.250 nan 0.000 0.454 131 V N 2.106 122.124 119.914 0.173 0.000 2.498 131 V HA 0.330 4.349 4.120 -0.167 0.000 0.279 131 V C 0.611 176.773 176.094 0.114 0.000 1.048 131 V CA 0.002 62.399 62.300 0.161 0.000 0.967 131 V CB 1.221 33.177 31.823 0.222 0.000 0.988 131 V HN 0.900 nan 8.190 nan 0.000 0.473 132 S N 3.273 119.024 115.700 0.087 0.000 2.800 132 S HA 0.699 5.069 4.470 -0.167 0.000 0.293 132 S C -0.768 173.837 174.600 0.007 0.000 1.209 132 S CA -0.041 58.180 58.200 0.035 0.000 0.884 132 S CB 2.173 65.350 63.200 -0.038 0.000 1.244 132 S HN 0.860 nan 8.310 nan 0.000 0.540 133 T N 0.375 114.915 114.554 -0.022 0.000 2.916 133 T HA 0.710 4.959 4.350 -0.167 0.000 0.305 133 T C -1.204 173.474 174.700 -0.037 0.000 1.119 133 T CA -0.011 62.073 62.100 -0.027 0.000 1.008 133 T CB 1.235 70.091 68.868 -0.020 0.000 1.129 133 T HN 1.136 nan 8.240 nan 0.000 0.480 134 A N 4.969 127.772 122.820 -0.029 0.000 2.269 134 A HA 0.676 4.896 4.320 -0.167 0.000 0.302 134 A C 0.347 177.927 177.584 -0.007 0.000 1.266 134 A CA -0.746 51.276 52.037 -0.025 0.000 0.894 134 A CB -0.577 18.411 19.000 -0.020 0.000 1.147 134 A HN 0.955 nan 8.150 nan 0.000 0.537 135 I N 0.219 120.787 120.570 -0.003 0.000 2.793 135 I HA 0.784 4.853 4.170 -0.167 0.000 0.313 135 I C -0.481 175.642 176.117 0.011 0.000 0.998 135 I CA -0.981 60.324 61.300 0.009 0.000 1.140 135 I CB 1.806 39.818 38.000 0.021 0.000 1.327 135 I HN 0.586 nan 8.210 nan 0.000 0.491 136 D N 3.798 124.202 120.400 0.006 0.000 2.392 136 D HA 0.290 4.829 4.640 -0.167 0.000 0.246 136 D C 0.187 176.501 176.300 0.024 0.000 1.013 136 D CA -0.815 53.192 54.000 0.010 0.000 0.993 136 D CB 1.617 42.404 40.800 -0.021 0.000 1.219 136 D HN 0.665 nan 8.370 nan 0.000 0.538 137 L N 0.441 121.678 121.223 0.023 0.000 2.645 137 L HA 0.056 4.295 4.340 -0.167 0.000 0.234 137 L C 1.635 178.511 176.870 0.010 0.000 1.165 137 L CA 0.358 55.212 54.840 0.023 0.000 0.944 137 L CB -0.811 41.250 42.059 0.005 0.000 1.149 137 L HN 0.580 nan 8.230 nan 0.000 0.446 138 T N -3.721 110.831 114.554 -0.003 0.000 3.023 138 T HA -0.041 4.208 4.350 -0.167 0.000 0.266 138 T C 1.747 176.456 174.700 0.015 0.000 1.093 138 T CA 0.426 62.515 62.100 -0.017 0.000 1.129 138 T CB -0.082 68.758 68.868 -0.046 0.000 0.899 138 T HN 0.288 nan 8.240 nan 0.000 0.491 139 L N 0.939 122.196 121.223 0.056 0.000 2.141 139 L HA 0.098 4.337 4.340 -0.167 0.000 0.209 139 L C 0.791 177.826 176.870 0.276 0.000 1.094 139 L CA 0.379 55.296 54.840 0.128 0.000 0.763 139 L CB -0.401 41.725 42.059 0.111 0.000 0.908 139 L HN 0.195 nan 8.230 nan 0.000 0.437 140 V N 0.689 120.720 119.914 0.194 0.000 2.427 140 V HA 0.160 4.179 4.120 -0.167 0.000 0.268 140 V C 1.204 177.294 176.094 -0.007 0.000 1.046 140 V CA 0.296 62.639 62.300 0.072 0.000 0.970 140 V CB 1.024 32.812 31.823 -0.058 0.000 1.001 140 V HN 0.297 nan 8.190 nan 0.000 0.476 141 G N 3.963 112.754 108.800 -0.016 0.000 3.088 141 G HA2 0.126 3.986 3.960 -0.167 0.000 0.217 141 G HA3 0.126 3.986 3.960 -0.167 0.000 0.217 141 G C 0.311 175.152 174.900 -0.098 0.000 1.159 141 G CA 0.013 45.087 45.100 -0.044 0.000 0.760 141 G HN 0.652 nan 8.290 nan 0.000 0.550 142 N N -0.722 117.893 118.700 -0.141 0.000 2.554 142 N HA 0.232 4.872 4.740 -0.167 0.000 0.271 142 N C 0.176 175.554 175.510 -0.221 0.000 1.081 142 N CA 0.042 52.980 53.050 -0.186 0.000 0.994 142 N CB 1.313 39.731 38.487 -0.115 0.000 1.641 142 N HN -0.097 nan 8.380 nan 0.000 0.511 143 S N 0.837 116.333 115.700 -0.339 0.000 2.733 143 S HA 0.249 4.619 4.470 -0.167 0.000 0.247 143 S C -0.558 173.992 174.600 -0.083 0.000 1.043 143 S CA -0.113 57.934 58.200 -0.256 0.000 1.066 143 S CB -0.017 63.018 63.200 -0.275 0.000 1.045 143 S HN 0.398 nan 8.310 nan 0.000 0.586 144 Y N 4.688 124.963 120.300 -0.043 0.000 2.404 144 Y HA 0.609 5.058 4.550 -0.169 0.000 0.344 144 Y C -2.005 173.885 175.900 -0.016 0.000 0.970 144 Y CA -3.439 54.643 58.100 -0.031 0.000 1.180 144 Y CB -0.139 38.312 38.460 -0.017 0.000 1.138 144 Y HN 0.192 nan 8.280 nan 0.000 0.510 145 P HA 0.309 nan 4.420 nan 0.000 0.282 145 P C -2.350 174.978 177.300 0.047 0.000 1.287 145 P CA -1.925 61.243 63.100 0.114 0.000 0.792 145 P CB 1.409 33.168 31.700 0.098 0.000 1.163 146 P HA -0.170 nan 4.420 nan 0.000 0.217 146 P C 1.663 178.954 177.300 -0.016 0.000 1.148 146 P CA 1.879 64.910 63.100 -0.115 0.000 0.828 146 P CB -0.341 31.127 31.700 -0.387 0.000 0.783 147 S N -1.225 114.507 115.700 0.052 0.000 2.555 147 S HA 0.047 4.417 4.470 -0.167 0.000 0.230 147 S C 1.634 176.253 174.600 0.032 0.000 0.978 147 S CA 0.749 58.992 58.200 0.072 0.000 0.934 147 S CB -0.906 62.360 63.200 0.109 0.000 0.766 147 S HN 0.112 nan 8.310 nan 0.000 0.533 148 A N 0.921 123.749 122.820 0.013 0.000 2.500 148 A HA 0.646 4.865 4.320 -0.167 0.000 0.267 148 A C 1.072 178.624 177.584 -0.053 0.000 1.290 148 A CA -0.074 51.959 52.037 -0.006 0.000 0.928 148 A CB -0.710 18.297 19.000 0.012 0.000 1.066 148 A HN 0.580 nan 8.150 nan 0.000 0.516 149 G N 0.003 108.756 108.800 -0.079 0.000 2.321 149 G HA2 0.496 4.356 3.960 -0.167 0.000 0.237 149 G HA3 0.496 4.356 3.960 -0.167 0.000 0.237 149 G C -0.011 174.770 174.900 -0.197 0.000 1.282 149 G CA 0.682 45.691 45.100 -0.151 0.000 0.886 149 G HN 1.273 nan 8.290 nan 0.000 0.528 150 A N 1.854 124.527 122.820 -0.244 0.000 2.589 150 A HA 0.673 4.893 4.320 -0.167 0.000 0.296 150 A C -0.870 176.561 177.584 -0.255 0.000 1.062 150 A CA -0.801 51.087 52.037 -0.248 0.000 0.686 150 A CB 0.977 19.916 19.000 -0.102 0.000 1.282 150 A HN 0.523 nan 8.150 nan 0.000 0.404 151 F N 1.363 121.303 119.950 -0.017 0.000 2.410 151 F HA 0.423 4.849 4.527 -0.168 0.000 0.334 151 F C 1.487 177.277 175.800 -0.018 0.000 1.134 151 F CA 0.140 58.130 58.000 -0.017 0.000 1.227 151 F CB 0.704 39.701 39.000 -0.004 0.000 1.194 151 F HN 0.564 nan 8.300 nan 0.000 0.571 152 R N 1.837 122.459 120.500 0.204 0.000 2.623 152 R HA -0.034 4.206 4.340 -0.167 0.000 0.271 152 R C 0.706 177.063 176.300 0.095 0.000 1.043 152 R CA -0.193 55.964 56.100 0.094 0.000 1.083 152 R CB 0.294 30.628 30.300 0.057 0.000 0.974 152 R HN 0.592 nan 8.270 nan 0.000 0.436 153 D N 1.986 122.421 120.400 0.058 0.000 2.144 153 D HA -0.160 4.380 4.640 -0.167 0.000 0.199 153 D C 1.059 177.379 176.300 0.034 0.000 0.984 153 D CA 1.486 55.515 54.000 0.049 0.000 0.834 153 D CB -0.166 40.652 40.800 0.030 0.000 0.955 153 D HN 0.627 nan 8.370 nan 0.000 0.465 154 D N 0.488 120.900 120.400 0.019 0.000 2.390 154 D HA -0.109 4.431 4.640 -0.167 0.000 0.235 154 D C 1.541 177.840 176.300 -0.002 0.000 1.040 154 D CA 0.307 54.309 54.000 0.003 0.000 0.923 154 D CB -0.304 40.490 40.800 -0.011 0.000 0.886 154 D HN 0.288 nan 8.370 nan 0.000 0.532 155 V N -4.319 115.604 119.914 0.017 0.000 3.432 155 V HA 0.340 4.360 4.120 -0.167 0.000 0.298 155 V C 1.830 177.935 176.094 0.018 0.000 1.464 155 V CA -0.534 61.776 62.300 0.017 0.000 1.046 155 V CB 0.327 32.154 31.823 0.007 0.000 0.887 155 V HN -0.116 nan 8.190 nan 0.000 0.441 156 R N 1.624 122.133 120.500 0.016 0.000 2.081 156 R HA 0.009 4.248 4.340 -0.167 0.000 0.235 156 R C 2.353 178.644 176.300 -0.015 0.000 1.131 156 R CA 1.646 57.745 56.100 -0.002 0.000 0.960 156 R CB -1.156 29.163 30.300 0.032 0.000 0.856 156 R HN 0.626 nan 8.270 nan 0.000 0.436 157 S N 0.725 116.429 115.700 0.007 0.000 2.383 157 S HA -0.181 4.188 4.470 -0.167 0.000 0.229 157 S C 1.693 176.297 174.600 0.008 0.000 1.030 157 S CA 1.348 59.550 58.200 0.003 0.000 1.002 157 S CB -0.414 62.792 63.200 0.009 0.000 0.829 157 S HN 0.390 nan 8.310 nan 0.000 0.467 158 Y N 1.970 122.206 120.300 -0.106 0.000 2.130 158 Y HA 0.028 4.477 4.550 -0.168 0.000 0.287 158 Y C 1.955 177.765 175.900 -0.150 0.000 1.124 158 Y CA 1.155 59.177 58.100 -0.130 0.000 1.118 158 Y CB -0.576 37.797 38.460 -0.146 0.000 0.994 158 Y HN 0.110 nan 8.280 nan 0.000 0.497 159 L N 0.148 121.187 121.223 -0.307 0.000 2.056 159 L HA -0.236 4.004 4.340 -0.167 0.000 0.207 159 L C 2.191 178.877 176.870 -0.307 0.000 1.078 159 L CA 1.200 55.764 54.840 -0.460 0.000 0.749 159 L CB -0.703 41.013 42.059 -0.571 0.000 0.901 159 L HN 0.318 nan 8.230 nan 0.000 0.433 160 N N 0.249 118.841 118.700 -0.180 0.000 2.021 160 N HA -0.197 4.443 4.740 -0.167 0.000 0.198 160 N C -0.682 174.773 175.510 -0.093 0.000 1.041 160 N CA 1.809 54.800 53.050 -0.097 0.000 0.862 160 N CB -1.888 36.570 38.487 -0.047 0.000 1.048 160 N HN 0.244 nan 8.380 nan 0.000 0.427 161 P HA -0.065 nan 4.420 nan 0.000 0.215 161 P C 1.683 178.943 177.300 -0.067 0.000 1.153 161 P CA 0.946 63.999 63.100 -0.079 0.000 0.853 161 P CB -0.019 31.620 31.700 -0.102 0.000 0.788 162 I N -1.303 119.168 120.570 -0.165 0.000 2.226 162 I HA -0.211 3.859 4.170 -0.167 0.000 0.245 162 I C 2.089 178.185 176.117 -0.036 0.000 1.100 162 I CA 1.128 62.355 61.300 -0.122 0.000 1.374 162 I CB -0.527 37.286 38.000 -0.312 0.000 1.057 162 I HN -0.115 nan 8.210 nan 0.000 0.413 163 I N 0.688 121.207 120.570 -0.086 0.000 2.179 163 I HA -0.270 3.799 4.170 -0.167 0.000 0.242 163 I C 2.661 178.771 176.117 -0.011 0.000 1.088 163 I CA 1.646 62.922 61.300 -0.040 0.000 1.357 163 I CB -1.294 36.689 38.000 -0.029 0.000 1.051 163 I HN 0.265 nan 8.210 nan 0.000 0.409 164 R N -0.100 120.401 120.500 0.002 0.000 2.080 164 R HA -0.226 4.014 4.340 -0.167 0.000 0.236 164 R C 2.365 178.681 176.300 0.027 0.000 1.137 164 R CA 1.769 57.878 56.100 0.015 0.000 0.943 164 R CB -0.756 29.559 30.300 0.024 0.000 0.846 164 R HN 0.232 nan 8.270 nan 0.000 0.431 165 F N 1.841 121.742 119.950 -0.082 0.000 2.065 165 F HA -0.225 4.202 4.527 -0.168 0.000 0.298 165 F C 1.981 177.716 175.800 -0.108 0.000 1.112 165 F CA 1.565 59.509 58.000 -0.094 0.000 1.212 165 F CB -0.443 38.492 39.000 -0.108 0.000 0.975 165 F HN -0.070 nan 8.300 nan 0.000 0.476 166 L N -0.708 120.392 121.223 -0.204 0.000 2.079 166 L HA -0.253 3.986 4.340 -0.167 0.000 0.210 166 L C 2.588 179.307 176.870 -0.252 0.000 1.081 166 L CA 1.474 56.138 54.840 -0.294 0.000 0.752 166 L CB -0.960 41.039 42.059 -0.099 0.000 0.896 166 L HN 0.144 nan 8.230 nan 0.000 0.433 167 S N -0.324 115.285 115.700 -0.152 0.000 2.356 167 S HA -0.173 4.196 4.470 -0.167 0.000 0.223 167 S C 2.206 176.727 174.600 -0.132 0.000 1.032 167 S CA 1.590 59.727 58.200 -0.105 0.000 1.005 167 S CB -0.181 62.988 63.200 -0.052 0.000 0.867 167 S HN 0.636 nan 8.310 nan 0.000 0.449 168 S N 2.464 118.066 115.700 -0.163 0.000 2.383 168 S HA -0.061 4.309 4.470 -0.167 0.000 0.227 168 S C 1.734 176.216 174.600 -0.197 0.000 1.026 168 S CA 1.191 59.305 58.200 -0.143 0.000 0.981 168 S CB -0.875 62.263 63.200 -0.103 0.000 0.818 168 S HN 0.725 nan 8.310 nan 0.000 0.472 169 I N -1.818 118.525 120.570 -0.378 0.000 3.735 169 I HA 0.376 4.446 4.170 -0.167 0.000 0.310 169 I C 0.148 176.133 176.117 -0.219 0.000 1.270 169 I CA -0.566 60.514 61.300 -0.365 0.000 1.207 169 I CB -0.584 36.944 38.000 -0.786 0.000 1.013 169 I HN 0.016 nan 8.210 nan 0.000 0.452 170 R N 1.141 121.542 120.500 -0.165 0.000 3.146 170 R HA -0.138 4.101 4.340 -0.167 0.000 0.250 170 R C -0.332 175.929 176.300 -0.065 0.000 0.912 170 R CA 0.588 56.639 56.100 -0.082 0.000 0.633 170 R CB -1.948 28.331 30.300 -0.035 0.000 1.180 170 R HN 0.558 nan 8.270 nan 0.000 0.464 171 S N 0.641 116.280 115.700 -0.102 0.000 2.500 171 S HA 0.637 5.007 4.470 -0.167 0.000 0.301 171 S C -2.212 172.370 174.600 -0.030 0.000 1.092 171 S CA -1.534 56.633 58.200 -0.056 0.000 1.030 171 S CB 1.648 64.762 63.200 -0.142 0.000 1.031 171 S HN 0.181 nan 8.310 nan 0.000 0.483 172 P HA 0.306 nan 4.420 nan 0.000 0.279 172 P C -1.103 176.151 177.300 -0.076 0.000 1.252 172 P CA -0.707 62.377 63.100 -0.026 0.000 0.811 172 P CB 0.744 32.423 31.700 -0.035 0.000 1.035 173 L N 2.535 123.734 121.223 -0.039 0.000 2.312 173 L HA 0.352 4.591 4.340 -0.167 0.000 0.281 173 L C -0.729 176.098 176.870 -0.072 0.000 1.070 173 L CA -0.562 54.252 54.840 -0.045 0.000 0.805 173 L CB 0.298 42.359 42.059 0.004 0.000 1.174 173 L HN 0.142 nan 8.230 nan 0.000 0.434 174 L N 5.011 126.176 121.223 -0.097 0.000 2.325 174 L HA 0.838 5.078 4.340 -0.167 0.000 0.279 174 L C -0.102 176.742 176.870 -0.042 0.000 1.054 174 L CA -0.043 54.739 54.840 -0.096 0.000 0.804 174 L CB 1.352 43.326 42.059 -0.141 0.000 1.200 174 L HN 0.806 nan 8.230 nan 0.000 0.436 175 A N 2.281 125.087 122.820 -0.022 0.000 2.488 175 A HA 0.701 4.921 4.320 -0.167 0.000 0.298 175 A C -1.201 176.387 177.584 0.007 0.000 1.044 175 A CA -0.799 51.233 52.037 -0.010 0.000 0.693 175 A CB 1.022 20.003 19.000 -0.030 0.000 1.272 175 A HN 0.602 nan 8.150 nan 0.000 0.402 176 N N 1.885 120.600 118.700 0.024 0.000 2.439 176 N HA 0.450 5.089 4.740 -0.167 0.000 0.249 176 N C -1.070 174.478 175.510 0.062 0.000 1.003 176 N CA 0.148 53.227 53.050 0.047 0.000 0.942 176 N CB 1.029 39.594 38.487 0.131 0.000 1.115 176 N HN 0.572 nan 8.380 nan 0.000 0.505 177 I N 2.636 123.178 120.570 -0.047 0.000 2.382 177 I HA 0.256 4.326 4.170 -0.167 0.000 0.286 177 I C -0.862 175.229 176.117 -0.043 0.000 1.002 177 I CA -0.711 60.591 61.300 0.003 0.000 1.135 177 I CB 0.827 38.791 38.000 -0.059 0.000 1.288 177 I HN 0.305 nan 8.210 nan 0.000 0.448 178 Y N 7.160 127.571 120.300 0.184 0.000 2.686 178 Y HA 0.315 4.763 4.550 -0.170 0.000 0.331 178 Y C -1.837 174.146 175.900 0.139 0.000 0.996 178 Y CA -1.754 56.478 58.100 0.221 0.000 1.293 178 Y CB 1.101 39.795 38.460 0.391 0.000 1.092 178 Y HN 0.449 nan 8.280 nan 0.000 0.524 179 P HA -0.214 nan 4.420 nan 0.000 0.222 179 P C 1.406 178.679 177.300 -0.045 0.000 1.147 179 P CA 1.248 64.399 63.100 0.085 0.000 0.790 179 P CB 0.076 31.852 31.700 0.126 0.000 0.780 180 Y N -0.777 119.256 120.300 -0.444 0.000 2.200 180 Y HA -0.162 4.282 4.550 -0.177 0.000 0.290 180 Y C 1.824 177.436 175.900 -0.481 0.000 1.137 180 Y CA 1.511 59.032 58.100 -0.966 0.000 1.163 180 Y CB -0.800 36.715 38.460 -1.574 0.000 0.988 180 Y HN -0.189 nan 8.280 nan 0.000 0.518 181 F N -0.183 119.695 119.950 -0.120 0.000 2.259 181 F HA -0.108 4.326 4.527 -0.155 0.000 0.298 181 F C 2.440 178.158 175.800 -0.137 0.000 1.088 181 F CA 1.671 59.582 58.000 -0.148 0.000 1.358 181 F CB -1.022 37.990 39.000 0.021 0.000 1.040 181 F HN -0.064 nan 8.300 nan 0.000 0.505 182 T N -0.847 113.770 114.554 0.105 0.000 2.746 182 T HA -0.263 3.987 4.350 -0.167 0.000 0.267 182 T C 1.711 176.435 174.700 0.040 0.000 1.039 182 T CA 1.661 63.808 62.100 0.079 0.000 1.142 182 T CB -0.641 68.289 68.868 0.105 0.000 0.866 182 T HN 0.347 nan 8.240 nan 0.000 0.444 183 Y N 2.077 122.313 120.300 -0.107 0.000 2.163 183 Y HA 0.066 4.534 4.550 -0.137 0.000 0.288 183 Y C 2.536 178.391 175.900 -0.074 0.000 1.136 183 Y CA 0.874 58.934 58.100 -0.065 0.000 1.147 183 Y CB -0.813 37.609 38.460 -0.063 0.000 0.987 183 Y HN 0.156 nan 8.280 nan 0.000 0.509 184 A N 0.200 122.796 122.820 -0.372 0.000 1.940 184 A HA -0.128 4.091 4.320 -0.167 0.000 0.219 184 A C 2.413 179.862 177.584 -0.225 0.000 1.176 184 A CA 1.804 53.660 52.037 -0.302 0.000 0.631 184 A CB -1.677 17.018 19.000 -0.508 0.000 0.814 184 A HN 0.625 nan 8.150 nan 0.000 0.446 185 G N -1.510 107.190 108.800 -0.166 0.000 2.430 185 G HA2 -0.070 3.790 3.960 -0.167 0.000 0.216 185 G HA3 -0.070 3.790 3.960 -0.167 0.000 0.216 185 G C 0.770 175.581 174.900 -0.149 0.000 1.146 185 G CA 0.808 45.839 45.100 -0.116 0.000 0.793 185 G HN 0.458 nan 8.290 nan 0.000 0.537 186 N N -0.110 118.486 118.700 -0.173 0.000 2.703 186 N HA 0.217 4.856 4.740 -0.167 0.000 0.283 186 N C -1.842 173.547 175.510 -0.203 0.000 1.851 186 N CA -1.456 51.508 53.050 -0.143 0.000 0.826 186 N CB 1.622 40.087 38.487 -0.037 0.000 1.239 186 N HN -0.001 nan 8.380 nan 0.000 0.495 187 P HA -0.169 nan 4.420 nan 0.000 0.221 187 P C 1.297 178.557 177.300 -0.066 0.000 1.145 187 P CA 0.753 63.650 63.100 -0.338 0.000 0.795 187 P CB 0.733 32.271 31.700 -0.270 0.000 0.775 188 R N 0.473 120.928 120.500 -0.075 0.000 2.062 188 R HA -0.105 4.134 4.340 -0.167 0.000 0.229 188 R C 1.596 177.892 176.300 -0.007 0.000 1.128 188 R CA 1.863 57.946 56.100 -0.028 0.000 0.960 188 R CB -0.412 29.859 30.300 -0.047 0.000 0.855 188 R HN 0.000 nan 8.270 nan 0.000 0.432 189 D N 0.064 120.455 120.400 -0.015 0.000 2.183 189 D HA 0.027 4.566 4.640 -0.167 0.000 0.205 189 D C 0.259 176.572 176.300 0.022 0.000 0.962 189 D CA 0.669 54.658 54.000 -0.019 0.000 0.849 189 D CB 0.239 41.018 40.800 -0.035 0.000 0.978 189 D HN 0.123 nan 8.370 nan 0.000 0.488 190 I N 1.696 122.325 120.570 0.098 0.000 2.304 190 I HA 0.121 4.191 4.170 -0.167 0.000 0.291 190 I C 0.569 176.901 176.117 0.358 0.000 1.018 190 I CA -0.737 60.719 61.300 0.259 0.000 1.260 190 I CB 0.685 38.882 38.000 0.329 0.000 1.390 190 I HN -0.167 nan 8.210 nan 0.000 0.475 191 S N 5.886 121.776 115.700 0.318 0.000 2.565 191 S HA 0.203 4.573 4.470 -0.167 0.000 0.274 191 S C 1.044 175.834 174.600 0.316 0.000 1.309 191 S CA -0.625 57.755 58.200 0.299 0.000 1.043 191 S CB 1.600 64.893 63.200 0.155 0.000 0.939 191 S HN 0.522 nan 8.310 nan 0.000 0.504 192 L N 3.721 125.084 121.223 0.234 0.000 2.013 192 L HA 0.089 4.328 4.340 -0.167 0.000 0.212 192 L C -1.095 175.712 176.870 -0.106 0.000 1.073 192 L CA 1.955 56.688 54.840 -0.179 0.000 0.753 192 L CB -1.781 40.172 42.059 -0.177 0.000 0.890 192 L HN 0.564 nan 8.230 nan 0.000 0.432 193 P HA -0.212 nan 4.420 nan 0.000 0.218 193 P C 1.254 178.581 177.300 0.046 0.000 1.148 193 P CA 1.279 64.379 63.100 -0.000 0.000 0.822 193 P CB -0.269 31.448 31.700 0.030 0.000 0.784 194 Y N 0.800 121.073 120.300 -0.044 0.000 2.242 194 Y HA -0.064 4.385 4.550 -0.167 0.000 0.291 194 Y C 2.201 178.039 175.900 -0.103 0.000 1.137 194 Y CA 1.143 59.214 58.100 -0.050 0.000 1.181 194 Y CB -0.994 37.468 38.460 0.004 0.000 0.989 194 Y HN -0.118 nan 8.280 nan 0.000 0.527 195 A N -0.689 122.069 122.820 -0.104 0.000 2.123 195 A HA 0.105 4.325 4.320 -0.167 0.000 0.214 195 A C 1.726 179.206 177.584 -0.175 0.000 1.152 195 A CA 0.934 52.880 52.037 -0.151 0.000 0.728 195 A CB -0.612 18.435 19.000 0.078 0.000 0.814 195 A HN 0.460 nan 8.150 nan 0.000 0.464 196 L N -2.448 118.647 121.223 -0.214 0.000 2.769 196 L HA 0.307 4.546 4.340 -0.167 0.000 0.240 196 L C -0.143 176.764 176.870 0.061 0.000 1.163 196 L CA -0.157 54.614 54.840 -0.115 0.000 0.962 196 L CB -0.049 41.872 42.059 -0.230 0.000 1.258 196 L HN 0.337 nan 8.230 nan 0.000 0.513 197 F N -0.767 119.137 119.950 -0.076 0.000 2.884 197 F HA -0.283 4.113 4.527 -0.217 0.000 0.294 197 F C 1.564 177.324 175.800 -0.068 0.000 0.723 197 F CA 1.050 58.988 58.000 -0.103 0.000 1.294 197 F CB -2.302 36.587 39.000 -0.184 0.000 1.551 197 F HN 0.249 nan 8.300 nan 0.000 0.363 198 T N -4.512 110.081 114.554 0.064 0.000 3.069 198 T HA 0.258 4.508 4.350 -0.167 0.000 0.252 198 T C 0.663 175.387 174.700 0.039 0.000 1.053 198 T CA 0.485 62.607 62.100 0.038 0.000 0.964 198 T CB 0.352 69.217 68.868 -0.006 0.000 1.005 198 T HN 0.301 nan 8.240 nan 0.000 0.532 199 S N 3.605 119.340 115.700 0.057 0.000 2.525 199 S HA 0.195 4.564 4.470 -0.167 0.000 0.285 199 S C -0.826 173.805 174.600 0.052 0.000 1.283 199 S CA -1.173 57.064 58.200 0.062 0.000 1.072 199 S CB 0.891 64.150 63.200 0.097 0.000 0.867 199 S HN 0.281 nan 8.310 nan 0.000 0.492 200 P HA 0.058 nan 4.420 nan 0.000 0.236 200 P C -0.102 177.222 177.300 0.041 0.000 1.177 200 P CA 0.206 63.329 63.100 0.037 0.000 0.773 200 P CB 0.078 31.797 31.700 0.031 0.000 0.878 201 S N -0.709 115.014 115.700 0.038 0.000 2.667 201 S HA 0.501 4.871 4.470 -0.167 0.000 0.292 201 S C -0.130 174.467 174.600 -0.005 0.000 1.126 201 S CA -0.915 57.305 58.200 0.034 0.000 0.881 201 S CB 1.634 64.865 63.200 0.051 0.000 1.132 201 S HN 0.002 nan 8.310 nan 0.000 0.492 202 V N 0.222 120.098 119.914 -0.064 0.000 2.715 202 V HA 0.448 4.467 4.120 -0.167 0.000 0.299 202 V C 0.512 176.497 176.094 -0.182 0.000 1.054 202 V CA -0.081 62.088 62.300 -0.218 0.000 1.077 202 V CB 0.785 32.205 31.823 -0.672 0.000 0.972 202 V HN 0.779 nan 8.190 nan 0.000 0.484 203 V N 3.831 123.635 119.914 -0.182 0.000 3.263 203 V HA 0.205 4.224 4.120 -0.167 0.000 0.248 203 V C 0.561 176.497 176.094 -0.264 0.000 1.145 203 V CA 0.756 62.890 62.300 -0.277 0.000 1.107 203 V CB 0.848 32.296 31.823 -0.626 0.000 0.797 203 V HN 0.750 nan 8.190 nan 0.000 0.467 204 V N -0.685 119.110 119.914 -0.199 0.000 2.569 204 V HA 0.385 4.404 4.120 -0.167 0.000 0.301 204 V C -1.588 174.477 176.094 -0.048 0.000 1.044 204 V CA -0.856 61.398 62.300 -0.076 0.000 0.874 204 V CB 1.786 33.604 31.823 -0.009 0.000 1.002 204 V HN 0.450 nan 8.190 nan 0.000 0.424 205 W N 3.184 124.546 121.300 0.103 0.000 2.308 205 W HA 0.477 5.041 4.660 -0.161 0.000 0.311 205 W C 0.097 176.692 176.519 0.127 0.000 1.088 205 W CA -0.193 57.218 57.345 0.110 0.000 1.309 205 W CB 1.092 30.585 29.460 0.055 0.000 1.229 205 W HN 0.498 nan 8.180 nan 0.000 0.427 206 D N 3.447 124.102 120.400 0.425 0.000 2.485 206 D HA 0.333 4.872 4.640 -0.167 0.000 0.229 206 D C 1.002 177.481 176.300 0.299 0.000 1.101 206 D CA 0.804 55.005 54.000 0.335 0.000 0.906 206 D CB 0.280 41.328 40.800 0.415 0.000 1.019 206 D HN 0.590 nan 8.370 nan 0.000 0.516 207 G N 3.968 112.912 108.800 0.240 0.000 2.596 207 G HA2 -0.349 3.511 3.960 -0.167 0.000 0.304 207 G HA3 -0.349 3.511 3.960 -0.167 0.000 0.304 207 G C 0.755 175.784 174.900 0.216 0.000 1.189 207 G CA 0.144 45.348 45.100 0.174 0.000 0.986 207 G HN 0.496 nan 8.290 nan 0.000 0.548 208 Q N 1.435 121.343 119.800 0.181 0.000 2.320 208 Q HA 0.188 4.427 4.340 -0.167 0.000 0.201 208 Q C 1.074 177.229 176.000 0.258 0.000 0.910 208 Q CA 0.433 56.353 55.803 0.194 0.000 0.946 208 Q CB 0.369 29.172 28.738 0.107 0.000 1.062 208 Q HN 0.543 nan 8.270 nan 0.000 0.503 209 R N -0.342 120.298 120.500 0.234 0.000 2.295 209 R HA 0.526 4.766 4.340 -0.167 0.000 0.324 209 R C 0.067 176.286 176.300 -0.134 0.000 0.968 209 R CA -0.283 55.816 56.100 -0.001 0.000 0.837 209 R CB 1.487 31.716 30.300 -0.118 0.000 1.133 209 R HN -0.045 nan 8.270 nan 0.000 0.450 210 G N 2.805 111.305 108.800 -0.500 0.000 2.384 210 G HA2 0.318 4.178 3.960 -0.167 0.000 0.316 210 G HA3 0.318 4.178 3.960 -0.167 0.000 0.316 210 G C -1.049 173.460 174.900 -0.652 0.000 1.160 210 G CA -0.337 44.130 45.100 -1.055 0.000 0.936 210 G HN 0.474 nan 8.290 nan 0.000 0.455 211 Y N 1.885 122.003 120.300 -0.303 0.000 2.367 211 Y HA 0.270 4.717 4.550 -0.171 0.000 0.342 211 Y C 1.548 177.443 175.900 -0.008 0.000 0.979 211 Y CA -0.498 57.564 58.100 -0.062 0.000 1.161 211 Y CB 2.099 40.593 38.460 0.057 0.000 1.155 211 Y HN 0.490 nan 8.280 nan 0.000 0.503 212 K N 1.943 122.427 120.400 0.141 0.000 2.314 212 K HA 0.018 4.238 4.320 -0.167 0.000 0.198 212 K C -0.181 176.557 176.600 0.230 0.000 1.045 212 K CA 0.525 56.892 56.287 0.134 0.000 0.988 212 K CB 0.144 32.694 32.500 0.084 0.000 0.783 212 K HN 0.775 nan 8.250 nan 0.000 0.484 213 N N -1.255 117.536 118.700 0.152 0.000 2.405 213 N HA 0.106 4.745 4.740 -0.167 0.000 0.285 213 N C 0.221 175.421 175.510 -0.516 0.000 1.262 213 N CA -0.661 52.257 53.050 -0.221 0.000 0.773 213 N CB 0.914 39.156 38.487 -0.409 0.000 1.490 213 N HN -0.259 nan 8.380 nan 0.000 0.486 214 L N 0.066 120.682 121.223 -1.011 0.000 2.109 214 L HA 0.247 4.486 4.340 -0.167 0.000 0.207 214 L C 1.542 178.260 176.870 -0.253 0.000 1.086 214 L CA 1.346 55.682 54.840 -0.839 0.000 0.760 214 L CB -0.940 40.681 42.059 -0.729 0.000 0.910 214 L HN 0.773 nan 8.230 nan 0.000 0.437 215 F N 0.725 120.484 119.950 -0.319 0.000 2.065 215 F HA -0.290 4.145 4.527 -0.153 0.000 0.298 215 F C 2.158 177.977 175.800 0.033 0.000 1.112 215 F CA 2.232 60.202 58.000 -0.050 0.000 1.212 215 F CB -0.429 38.629 39.000 0.096 0.000 0.975 215 F HN 0.193 nan 8.300 nan 0.000 0.476 216 D N 0.410 120.963 120.400 0.255 0.000 2.104 216 D HA -0.182 4.358 4.640 -0.167 0.000 0.194 216 D C 2.310 178.688 176.300 0.130 0.000 0.994 216 D CA 1.671 55.851 54.000 0.300 0.000 0.830 216 D CB -0.809 40.293 40.800 0.503 0.000 0.959 216 D HN 0.381 nan 8.370 nan 0.000 0.452 217 A N -0.193 122.623 122.820 -0.007 0.000 2.125 217 A HA -0.113 4.107 4.320 -0.167 0.000 0.219 217 A C 2.197 179.655 177.584 -0.210 0.000 1.156 217 A CA 1.760 53.614 52.037 -0.305 0.000 0.671 217 A CB -0.406 18.502 19.000 -0.153 0.000 0.794 217 A HN 0.238 nan 8.150 nan 0.000 0.459 218 T N -0.702 113.750 114.554 -0.169 0.000 2.953 218 T HA 0.030 4.279 4.350 -0.167 0.000 0.247 218 T C 1.757 176.308 174.700 -0.248 0.000 1.029 218 T CA 0.913 62.906 62.100 -0.179 0.000 1.144 218 T CB -0.267 68.507 68.868 -0.157 0.000 0.870 218 T HN 0.264 nan 8.240 nan 0.000 0.446 219 L N 2.092 123.110 121.223 -0.341 0.000 2.046 219 L HA -0.046 4.193 4.340 -0.167 0.000 0.208 219 L C 1.538 178.175 176.870 -0.388 0.000 1.077 219 L CA 1.886 56.454 54.840 -0.454 0.000 0.747 219 L CB -0.760 40.973 42.059 -0.544 0.000 0.896 219 L HN 0.053 nan 8.230 nan 0.000 0.432 220 D N -0.580 119.757 120.400 -0.105 0.000 2.269 220 D HA -0.024 4.515 4.640 -0.167 0.000 0.208 220 D C 2.158 178.455 176.300 -0.005 0.000 0.963 220 D CA 1.084 55.147 54.000 0.105 0.000 0.864 220 D CB 0.079 41.050 40.800 0.285 0.000 0.936 220 D HN 0.485 nan 8.370 nan 0.000 0.505 221 A N 0.373 123.119 122.820 -0.123 0.000 1.929 221 A HA -0.091 4.129 4.320 -0.167 0.000 0.216 221 A C 2.044 179.518 177.584 -0.183 0.000 1.176 221 A CA 0.701 52.652 52.037 -0.143 0.000 0.628 221 A CB -0.460 18.439 19.000 -0.167 0.000 0.816 221 A HN 0.249 nan 8.150 nan 0.000 0.444 222 L N -1.578 119.513 121.223 -0.220 0.000 2.056 222 L HA -0.062 4.178 4.340 -0.167 0.000 0.207 222 L C 2.194 178.982 176.870 -0.135 0.000 1.078 222 L CA 1.795 56.494 54.840 -0.234 0.000 0.749 222 L CB -0.949 40.962 42.059 -0.247 0.000 0.901 222 L HN 0.426 nan 8.230 nan 0.000 0.433 223 Y N -0.255 120.005 120.300 -0.067 0.000 2.207 223 Y HA -0.171 4.278 4.550 -0.167 0.000 0.287 223 Y C 2.840 178.708 175.900 -0.054 0.000 1.156 223 Y CA 1.312 59.393 58.100 -0.032 0.000 1.182 223 Y CB -1.107 37.354 38.460 0.002 0.000 0.979 223 Y HN 0.229 nan 8.280 nan 0.000 0.521 224 S N -0.563 115.179 115.700 0.071 0.000 2.406 224 S HA -0.072 4.298 4.470 -0.167 0.000 0.228 224 S C 2.310 176.843 174.600 -0.113 0.000 1.020 224 S CA 0.697 58.894 58.200 -0.005 0.000 0.965 224 S CB -0.420 62.771 63.200 -0.015 0.000 0.798 224 S HN 0.479 nan 8.310 nan 0.000 0.488 225 A N 1.790 124.443 122.820 -0.279 0.000 1.855 225 A HA 0.030 4.250 4.320 -0.167 0.000 0.215 225 A C 2.084 179.474 177.584 -0.322 0.000 1.191 225 A CA 1.041 52.712 52.037 -0.611 0.000 0.613 225 A CB -0.819 17.316 19.000 -1.442 0.000 0.829 225 A HN 0.417 nan 8.150 nan 0.000 0.442 226 L N -0.486 120.680 121.223 -0.094 0.000 1.990 226 L HA -0.256 3.984 4.340 -0.167 0.000 0.213 226 L C 2.570 179.508 176.870 0.114 0.000 1.072 226 L CA 1.946 56.892 54.840 0.178 0.000 0.755 226 L CB -0.698 41.483 42.059 0.203 0.000 0.889 226 L HN 0.484 nan 8.230 nan 0.000 0.432 227 E N -0.516 119.724 120.200 0.067 0.000 2.331 227 E HA -0.215 4.035 4.350 -0.167 0.000 0.199 227 E C 2.193 178.816 176.600 0.039 0.000 1.008 227 E CA 0.675 57.104 56.400 0.048 0.000 0.843 227 E CB -0.019 29.703 29.700 0.036 0.000 0.761 227 E HN 0.385 nan 8.360 nan 0.000 0.507 228 R N -0.322 120.197 120.500 0.031 0.000 2.246 228 R HA 0.135 4.374 4.340 -0.167 0.000 0.199 228 R C 1.120 177.464 176.300 0.073 0.000 0.984 228 R CA 0.562 56.682 56.100 0.033 0.000 1.015 228 R CB 0.463 30.763 30.300 -0.000 0.000 0.930 228 R HN -0.037 nan 8.270 nan 0.000 0.475 229 A N 0.170 123.062 122.820 0.120 0.000 2.630 229 A HA 0.215 4.435 4.320 -0.167 0.000 0.290 229 A C 0.244 177.883 177.584 0.092 0.000 1.267 229 A CA -0.207 51.914 52.037 0.139 0.000 0.950 229 A CB 0.313 19.466 19.000 0.255 0.000 1.144 229 A HN 0.124 nan 8.150 nan 0.000 0.527 230 S N -1.804 113.936 115.700 0.067 0.000 3.586 230 S HA -0.178 4.191 4.470 -0.167 0.000 0.309 230 S C 1.040 175.668 174.600 0.046 0.000 1.195 230 S CA 0.918 59.145 58.200 0.045 0.000 0.895 230 S CB -1.566 61.653 63.200 0.032 0.000 0.983 230 S HN 1.408 nan 8.310 nan 0.000 0.563 231 G N 0.048 108.889 108.800 0.069 0.000 3.393 231 G HA2 0.463 4.322 3.960 -0.167 0.000 0.255 231 G HA3 0.463 4.322 3.960 -0.167 0.000 0.255 231 G C 1.135 176.072 174.900 0.062 0.000 1.097 231 G CA 0.581 45.723 45.100 0.070 0.000 0.780 231 G HN 0.696 nan 8.290 nan 0.000 0.540 232 G N 1.597 110.424 108.800 0.044 0.000 2.545 232 G HA2 -0.296 3.564 3.960 -0.167 0.000 0.222 232 G HA3 -0.296 3.564 3.960 -0.167 0.000 0.222 232 G C 1.974 176.875 174.900 0.002 0.000 1.126 232 G CA 1.718 46.831 45.100 0.022 0.000 0.754 232 G HN 0.768 nan 8.290 nan 0.000 0.583 233 S N -0.463 115.240 115.700 0.004 0.000 2.603 233 S HA 0.359 4.728 4.470 -0.167 0.000 0.220 233 S C 0.801 175.403 174.600 0.003 0.000 0.967 233 S CA -0.458 57.738 58.200 -0.006 0.000 0.920 233 S CB -0.143 63.052 63.200 -0.008 0.000 0.773 233 S HN 0.202 nan 8.310 nan 0.000 0.529 234 L N 2.157 123.396 121.223 0.027 0.000 2.349 234 L HA 0.400 4.640 4.340 -0.167 0.000 0.275 234 L C 0.559 177.479 176.870 0.083 0.000 1.115 234 L CA -0.291 54.579 54.840 0.049 0.000 0.820 234 L CB 0.889 42.990 42.059 0.070 0.000 1.135 234 L HN 0.403 nan 8.230 nan 0.000 0.445 235 E N 2.474 122.724 120.200 0.084 0.000 2.283 235 E HA 0.454 4.703 4.350 -0.167 0.000 0.267 235 E C -1.502 175.201 176.600 0.172 0.000 1.045 235 E CA -0.689 55.788 56.400 0.130 0.000 0.884 235 E CB 1.966 31.725 29.700 0.099 0.000 1.106 235 E HN 0.291 nan 8.360 nan 0.000 0.408 236 V N 3.736 123.804 119.914 0.257 0.000 2.448 236 V HA 0.265 4.285 4.120 -0.167 0.000 0.295 236 V C -0.461 175.696 176.094 0.104 0.000 1.025 236 V CA -0.797 61.588 62.300 0.142 0.000 0.859 236 V CB 1.727 33.577 31.823 0.044 0.000 0.988 236 V HN 0.513 nan 8.190 nan 0.000 0.431 237 V N 5.629 125.565 119.914 0.038 0.000 2.394 237 V HA 0.331 4.350 4.120 -0.167 0.000 0.282 237 V C 0.078 176.227 176.094 0.091 0.000 1.031 237 V CA -0.619 61.726 62.300 0.075 0.000 0.881 237 V CB 1.994 33.803 31.823 -0.024 0.000 0.982 237 V HN 0.614 nan 8.190 nan 0.000 0.451 238 V N 5.381 125.393 119.914 0.163 0.000 2.370 238 V HA 0.071 4.091 4.120 -0.167 0.000 0.257 238 V C 1.395 177.635 176.094 0.244 0.000 1.064 238 V CA 0.558 62.957 62.300 0.166 0.000 0.975 238 V CB 0.870 32.844 31.823 0.252 0.000 1.067 238 V HN 1.115 nan 8.190 nan 0.000 0.485 239 S N 2.857 118.641 115.700 0.140 0.000 2.607 239 S HA 0.169 4.539 4.470 -0.167 0.000 0.224 239 S C 0.409 175.078 174.600 0.115 0.000 0.969 239 S CA 0.022 58.283 58.200 0.101 0.000 0.927 239 S CB 0.014 63.190 63.200 -0.040 0.000 0.772 239 S HN 0.800 nan 8.310 nan 0.000 0.533 240 E N -0.413 119.850 120.200 0.106 0.000 2.451 240 E HA 0.507 4.757 4.350 -0.167 0.000 0.295 240 E C -1.901 174.599 176.600 -0.167 0.000 0.966 240 E CA -0.270 56.150 56.400 0.033 0.000 0.808 240 E CB 2.068 31.741 29.700 -0.045 0.000 1.242 240 E HN 0.099 nan 8.360 nan 0.000 0.412 241 S N 0.923 116.566 115.700 -0.096 0.000 2.570 241 S HA 0.788 5.157 4.470 -0.167 0.000 0.286 241 S C -1.088 173.658 174.600 0.244 0.000 1.143 241 S CA 0.068 58.161 58.200 -0.178 0.000 0.921 241 S CB 1.508 64.816 63.200 0.179 0.000 1.108 241 S HN 0.751 nan 8.310 nan 0.000 0.456 242 G N 2.349 111.369 108.800 0.367 0.000 2.488 242 G HA2 0.564 4.423 3.960 -0.167 0.000 0.301 242 G HA3 0.564 4.423 3.960 -0.167 0.000 0.301 242 G C -2.487 172.793 174.900 0.634 0.000 1.339 242 G CA -0.471 45.037 45.100 0.679 0.000 0.803 242 G HN 0.560 nan 8.290 nan 0.000 0.482 243 W N 1.812 123.299 121.300 0.312 0.000 2.957 243 W HA 0.544 5.190 4.660 -0.024 0.000 0.336 243 W C -2.582 173.648 176.519 -0.481 0.000 1.087 243 W CA -1.982 55.269 57.345 -0.157 0.000 1.235 243 W CB 2.497 31.817 29.460 -0.233 0.000 1.399 243 W HN 0.476 nan 8.180 nan 0.000 0.480 244 P HA 0.050 nan 4.420 nan 0.000 0.275 244 P C 0.466 177.501 177.300 -0.441 0.000 1.228 244 P CA 0.199 62.627 63.100 -1.120 0.000 0.786 244 P CB 1.455 32.346 31.700 -1.348 0.000 0.927 245 S N 1.131 116.613 115.700 -0.363 0.000 2.548 245 S HA 0.473 4.843 4.470 -0.167 0.000 0.215 245 S C 0.628 175.049 174.600 -0.298 0.000 0.976 245 S CA 0.221 58.174 58.200 -0.412 0.000 0.908 245 S CB -0.265 62.442 63.200 -0.822 0.000 0.781 245 S HN 0.827 nan 8.310 nan 0.000 0.519 246 A N -1.216 121.415 122.820 -0.316 0.000 2.522 246 A HA 0.642 4.862 4.320 -0.167 0.000 0.291 246 A C 0.519 177.893 177.584 -0.351 0.000 1.039 246 A CA -0.221 51.613 52.037 -0.339 0.000 0.643 246 A CB -0.229 18.489 19.000 -0.471 0.000 1.310 246 A HN 1.388 nan 8.150 nan 0.000 0.436 247 G N -1.731 106.963 108.800 -0.176 0.000 2.201 247 G HA2 0.520 4.379 3.960 -0.167 0.000 0.212 247 G HA3 0.520 4.379 3.960 -0.167 0.000 0.212 247 G C 0.559 175.511 174.900 0.087 0.000 0.994 247 G CA 1.209 46.311 45.100 0.003 0.000 0.644 247 G HN 2.820 nan 8.290 nan 0.000 0.508 248 A N -1.363 121.515 122.820 0.097 0.000 2.483 248 A HA 0.671 4.890 4.320 -0.167 0.000 0.294 248 A C -0.593 177.132 177.584 0.235 0.000 1.077 248 A CA -0.089 52.059 52.037 0.184 0.000 0.633 248 A CB -0.075 19.066 19.000 0.235 0.000 1.318 248 A HN 1.612 nan 8.150 nan 0.000 0.455 249 F N 1.406 121.432 119.950 0.127 0.000 2.604 249 F HA 0.331 4.767 4.527 -0.152 0.000 0.393 249 F C 1.358 177.303 175.800 0.241 0.000 1.043 249 F CA 1.708 59.786 58.000 0.130 0.000 1.227 249 F CB 0.254 39.283 39.000 0.047 0.000 1.016 249 F HN 2.233 nan 8.300 nan 0.000 0.556 250 A N 3.275 125.826 122.820 -0.449 0.000 3.413 250 A HA -0.185 4.035 4.320 -0.167 0.000 0.268 250 A C 0.761 178.513 177.584 0.280 0.000 1.128 250 A CA 0.937 52.887 52.037 -0.146 0.000 1.062 250 A CB -2.476 16.533 19.000 0.014 0.000 1.121 250 A HN 2.022 nan 8.150 nan 0.000 0.895 251 A N 0.768 123.702 122.820 0.190 0.000 2.671 251 A HA 0.595 4.815 4.320 -0.167 0.000 0.306 251 A C 0.641 178.255 177.584 0.049 0.000 1.473 251 A CA 1.099 53.183 52.037 0.079 0.000 1.155 251 A CB -0.666 18.285 19.000 -0.081 0.000 1.123 251 A HN 1.989 nan 8.150 nan 0.000 0.545 252 T N -2.124 112.479 114.554 0.083 0.000 2.865 252 T HA 0.582 4.831 4.350 -0.167 0.000 0.294 252 T C 0.439 175.181 174.700 0.071 0.000 1.119 252 T CA -0.454 61.704 62.100 0.098 0.000 1.007 252 T CB 0.568 69.488 68.868 0.087 0.000 1.225 252 T HN 0.157 nan 8.240 nan 0.000 0.515 253 F N 0.552 120.535 119.950 0.056 0.000 2.234 253 F HA 0.030 4.451 4.527 -0.177 0.000 0.299 253 F C 2.256 178.093 175.800 0.061 0.000 1.087 253 F CA 0.988 59.077 58.000 0.148 0.000 1.340 253 F CB 0.006 39.093 39.000 0.144 0.000 1.031 253 F HN 0.580 nan 8.300 nan 0.000 0.500 254 D N -0.236 120.243 120.400 0.131 0.000 2.123 254 D HA -0.122 4.418 4.640 -0.167 0.000 0.200 254 D C 1.838 178.022 176.300 -0.193 0.000 0.976 254 D CA 0.822 54.817 54.000 -0.009 0.000 0.831 254 D CB -0.403 40.388 40.800 -0.016 0.000 0.974 254 D HN 0.197 nan 8.370 nan 0.000 0.469 255 N N 0.783 119.318 118.700 -0.275 0.000 2.120 255 N HA -0.103 4.536 4.740 -0.167 0.000 0.188 255 N C 1.954 176.933 175.510 -0.884 0.000 1.024 255 N CA 1.271 53.946 53.050 -0.625 0.000 0.852 255 N CB -0.649 37.496 38.487 -0.570 0.000 1.003 255 N HN 0.215 nan 8.380 nan 0.000 0.424 256 G N 0.704 109.132 108.800 -0.621 0.000 2.418 256 G HA2 -0.269 3.591 3.960 -0.167 0.000 0.217 256 G HA3 -0.269 3.591 3.960 -0.167 0.000 0.217 256 G C 1.686 176.057 174.900 -0.881 0.000 1.158 256 G CA 0.699 45.404 45.100 -0.659 0.000 0.771 256 G HN 0.318 nan 8.290 nan 0.000 0.545 257 R N -0.212 119.842 120.500 -0.744 0.000 2.090 257 R HA -0.015 4.224 4.340 -0.167 0.000 0.228 257 R C 2.546 178.643 176.300 -0.338 0.000 1.110 257 R CA 1.719 57.509 56.100 -0.517 0.000 0.973 257 R CB -0.413 29.839 30.300 -0.081 0.000 0.869 257 R HN 0.294 nan 8.270 nan 0.000 0.440 258 T N 0.060 114.423 114.554 -0.318 0.000 2.777 258 T HA -0.180 4.069 4.350 -0.167 0.000 0.266 258 T C 1.286 175.856 174.700 -0.217 0.000 1.040 258 T CA 1.488 63.437 62.100 -0.251 0.000 1.141 258 T CB -0.476 68.237 68.868 -0.259 0.000 0.868 258 T HN 0.330 nan 8.240 nan 0.000 0.444 259 Y N 1.965 122.026 120.300 -0.398 0.000 2.089 259 Y HA -0.051 4.379 4.550 -0.201 0.000 0.282 259 Y C 2.070 177.895 175.900 -0.125 0.000 1.139 259 Y CA 1.082 59.071 58.100 -0.185 0.000 1.123 259 Y CB -0.679 37.684 38.460 -0.161 0.000 0.980 259 Y HN 0.082 nan 8.280 nan 0.000 0.493 260 L N -0.770 120.323 121.223 -0.217 0.000 2.013 260 L HA -0.284 3.956 4.340 -0.167 0.000 0.212 260 L C 2.830 179.497 176.870 -0.339 0.000 1.073 260 L CA 1.820 56.499 54.840 -0.270 0.000 0.753 260 L CB -1.084 40.860 42.059 -0.191 0.000 0.890 260 L HN 0.282 nan 8.230 nan 0.000 0.432 261 S N 0.171 115.683 115.700 -0.312 0.000 2.353 261 S HA -0.179 4.191 4.470 -0.167 0.000 0.222 261 S C 1.847 176.239 174.600 -0.346 0.000 1.035 261 S CA 1.710 59.736 58.200 -0.289 0.000 1.025 261 S CB -0.233 62.830 63.200 -0.229 0.000 0.902 261 S HN 0.444 nan 8.310 nan 0.000 0.440 262 N N 1.230 119.686 118.700 -0.407 0.000 2.270 262 N HA -0.038 4.602 4.740 -0.167 0.000 0.181 262 N C 1.684 176.637 175.510 -0.928 0.000 1.016 262 N CA 0.953 53.671 53.050 -0.553 0.000 0.870 262 N CB -0.672 37.544 38.487 -0.452 0.000 0.979 262 N HN 0.370 nan 8.380 nan 0.000 0.431 263 L N 1.667 122.258 121.223 -1.053 0.000 2.017 263 L HA -0.014 4.226 4.340 -0.167 0.000 0.208 263 L C 2.003 178.516 176.870 -0.596 0.000 1.073 263 L CA 1.244 55.435 54.840 -1.080 0.000 0.745 263 L CB -0.609 40.857 42.059 -0.988 0.000 0.894 263 L HN 0.045 nan 8.230 nan 0.000 0.432 264 I N -0.638 119.676 120.570 -0.426 0.000 2.194 264 I HA -0.324 3.746 4.170 -0.167 0.000 0.246 264 I C 2.413 178.388 176.117 -0.237 0.000 1.093 264 I CA 1.106 62.251 61.300 -0.258 0.000 1.355 264 I CB -0.415 37.464 38.000 -0.203 0.000 1.046 264 I HN 0.413 nan 8.210 nan 0.000 0.413 265 Q N -0.574 119.060 119.800 -0.276 0.000 2.137 265 Q HA -0.209 4.030 4.340 -0.167 0.000 0.198 265 Q C 2.101 177.978 176.000 -0.205 0.000 0.960 265 Q CA 1.477 57.153 55.803 -0.212 0.000 0.847 265 Q CB -0.675 27.943 28.738 -0.200 0.000 0.915 265 Q HN 0.586 nan 8.270 nan 0.000 0.448 266 H N 1.203 120.024 119.070 -0.415 0.000 2.319 266 H HA -0.095 4.364 4.556 -0.162 0.000 0.299 266 H C 1.808 177.014 175.328 -0.203 0.000 1.092 266 H CA 2.045 57.875 56.048 -0.362 0.000 1.302 266 H CB 0.051 29.413 29.762 -0.667 0.000 1.373 266 H HN 0.100 nan 8.280 nan 0.000 0.497 267 V N -0.916 118.862 119.914 -0.226 0.000 3.241 267 V HA -0.069 3.950 4.120 -0.167 0.000 0.269 267 V C 1.661 177.686 176.094 -0.114 0.000 1.151 267 V CA 1.470 63.686 62.300 -0.140 0.000 1.158 267 V CB -0.515 31.262 31.823 -0.077 0.000 0.764 267 V HN 0.297 nan 8.190 nan 0.000 0.508 268 K N -0.000 120.317 120.400 -0.137 0.000 2.365 268 K HA 0.079 4.299 4.320 -0.167 0.000 0.199 268 K C 1.053 177.598 176.600 -0.091 0.000 1.045 268 K CA 0.474 56.705 56.287 -0.095 0.000 0.962 268 K CB 0.055 32.500 32.500 -0.091 0.000 0.759 268 K HN 0.422 nan 8.250 nan 0.000 0.469 269 R N -0.636 119.778 120.500 -0.143 0.000 3.006 269 R HA 0.378 4.617 4.340 -0.167 0.000 0.235 269 R C 0.587 176.813 176.300 -0.122 0.000 1.362 269 R CA -0.486 55.537 56.100 -0.128 0.000 1.067 269 R CB 0.662 30.870 30.300 -0.153 0.000 1.396 269 R HN 0.121 nan 8.270 nan 0.000 0.504 270 G N -0.567 108.191 108.800 -0.070 0.000 2.945 270 G HA2 0.393 4.253 3.960 -0.167 0.000 0.156 270 G HA3 0.393 4.253 3.960 -0.167 0.000 0.156 270 G C -0.597 174.333 174.900 0.049 0.000 1.375 270 G CA 0.018 45.125 45.100 0.012 0.000 1.039 270 G HN 0.564 nan 8.290 nan 0.000 0.586 271 T N -2.779 111.858 114.554 0.139 0.000 2.907 271 T HA 0.555 4.804 4.350 -0.167 0.000 0.290 271 T C -2.189 172.581 174.700 0.117 0.000 1.066 271 T CA -1.417 60.809 62.100 0.210 0.000 1.012 271 T CB 2.202 71.272 68.868 0.337 0.000 1.184 271 T HN 0.080 nan 8.240 nan 0.000 0.522 272 P HA -0.084 nan 4.420 nan 0.000 0.216 272 P C 1.326 178.632 177.300 0.010 0.000 1.154 272 P CA 1.374 64.427 63.100 -0.077 0.000 0.865 272 P CB 0.074 31.514 31.700 -0.434 0.000 0.789 273 K N -1.154 119.309 120.400 0.105 0.000 2.148 273 K HA -0.030 4.190 4.320 -0.167 0.000 0.204 273 K C 0.588 177.193 176.600 0.007 0.000 1.050 273 K CA 0.955 57.294 56.287 0.086 0.000 0.942 273 K CB 0.044 32.638 32.500 0.158 0.000 0.724 273 K HN 0.121 nan 8.250 nan 0.000 0.446 274 R N 0.249 120.755 120.500 0.010 0.000 2.734 274 R HA 0.124 4.364 4.340 -0.167 0.000 0.268 274 R C -2.343 173.963 176.300 0.010 0.000 1.785 274 R CA -1.037 55.037 56.100 -0.044 0.000 1.461 274 R CB 1.320 31.517 30.300 -0.171 0.000 1.308 274 R HN 0.021 nan 8.270 nan 0.000 0.586 275 P HA -0.111 nan 4.420 nan 0.000 0.224 275 P C 0.455 177.751 177.300 -0.007 0.000 1.157 275 P CA 0.769 63.871 63.100 0.005 0.000 0.799 275 P CB 0.501 32.201 31.700 -0.000 0.000 0.809 276 K N 0.676 121.070 120.400 -0.010 0.000 1.973 276 K HA -0.010 4.209 4.320 -0.167 0.000 0.210 276 K C 1.405 177.999 176.600 -0.009 0.000 1.045 276 K CA 0.879 57.159 56.287 -0.012 0.000 0.937 276 K CB -0.762 31.731 32.500 -0.012 0.000 0.721 276 K HN 0.225 nan 8.250 nan 0.000 0.438 277 R N 0.909 121.407 120.500 -0.003 0.000 2.543 277 R HA 0.238 4.478 4.340 -0.167 0.000 0.277 277 R C 0.209 176.519 176.300 0.017 0.000 1.074 277 R CA -0.240 55.865 56.100 0.008 0.000 1.076 277 R CB 0.612 30.921 30.300 0.016 0.000 0.993 277 R HN 0.206 nan 8.270 nan 0.000 0.459 278 A N 3.250 126.079 122.820 0.014 0.000 2.366 278 A HA 0.251 4.471 4.320 -0.167 0.000 0.250 278 A C 0.217 177.835 177.584 0.056 0.000 1.099 278 A CA -0.189 51.855 52.037 0.011 0.000 0.794 278 A CB 0.263 19.261 19.000 -0.002 0.000 1.056 278 A HN 0.686 nan 8.150 nan 0.000 0.499 279 I N 0.925 121.537 120.570 0.070 0.000 2.371 279 I HA 0.162 4.232 4.170 -0.167 0.000 0.282 279 I C 0.356 176.537 176.117 0.106 0.000 1.031 279 I CA -0.073 61.309 61.300 0.135 0.000 1.180 279 I CB 1.111 39.249 38.000 0.230 0.000 1.336 279 I HN 0.768 nan 8.210 nan 0.000 0.467 280 E N 4.966 125.230 120.200 0.106 0.000 2.498 280 E HA 0.064 4.314 4.350 -0.167 0.000 0.252 280 E C -0.706 175.932 176.600 0.064 0.000 1.025 280 E CA 0.546 56.984 56.400 0.063 0.000 0.938 280 E CB 0.595 30.389 29.700 0.156 0.000 0.947 280 E HN 0.480 nan 8.360 nan 0.000 0.478 281 T N 3.937 118.451 114.554 -0.066 0.000 2.893 281 T HA 0.390 4.640 4.350 -0.167 0.000 0.291 281 T C -1.370 173.217 174.700 -0.188 0.000 1.028 281 T CA -0.481 61.625 62.100 0.011 0.000 0.995 281 T CB 0.618 69.523 68.868 0.062 0.000 1.051 281 T HN 0.279 nan 8.240 nan 0.000 0.470 282 Y N 1.851 122.233 120.300 0.137 0.000 2.426 282 Y HA 0.446 4.896 4.550 -0.167 0.000 0.325 282 Y C 0.182 176.195 175.900 0.188 0.000 0.989 282 Y CA -0.913 57.277 58.100 0.150 0.000 1.284 282 Y CB 0.718 39.263 38.460 0.142 0.000 1.104 282 Y HN 0.391 nan 8.280 nan 0.000 0.481 283 L N 3.381 124.779 121.223 0.291 0.000 2.467 283 L HA 0.130 4.370 4.340 -0.167 0.000 0.270 283 L C -0.620 176.512 176.870 0.437 0.000 1.205 283 L CA 0.176 55.204 54.840 0.313 0.000 0.828 283 L CB 0.423 42.638 42.059 0.260 0.000 1.101 283 L HN 0.506 nan 8.230 nan 0.000 0.479 284 F N 1.897 122.012 119.950 0.275 0.000 2.612 284 F HA 0.680 5.104 4.527 -0.171 0.000 0.332 284 F C -0.227 175.809 175.800 0.392 0.000 1.167 284 F CA -0.455 57.724 58.000 0.298 0.000 0.970 284 F CB 1.183 40.342 39.000 0.265 0.000 1.234 284 F HN 0.494 nan 8.300 nan 0.000 0.453 285 A N 5.127 127.889 122.820 -0.096 0.000 2.524 285 A HA 0.596 4.815 4.320 -0.167 0.000 0.289 285 A C 0.491 178.070 177.584 -0.007 0.000 1.248 285 A CA -0.508 51.473 52.037 -0.094 0.000 0.712 285 A CB 1.110 19.801 19.000 -0.514 0.000 1.312 285 A HN 0.790 nan 8.150 nan 0.000 0.441 286 M N -0.100 119.474 119.600 -0.044 0.000 2.115 286 M HA 0.055 4.435 4.480 -0.167 0.000 0.258 286 M C -0.373 175.707 176.300 -0.367 0.000 1.071 286 M CA 2.078 57.188 55.300 -0.316 0.000 1.100 286 M CB -0.673 31.557 32.600 -0.617 0.000 1.292 286 M HN 0.515 nan 8.290 nan 0.000 0.415 287 F N 0.114 120.152 119.950 0.147 0.000 2.556 287 F HA 0.372 4.801 4.527 -0.164 0.000 0.327 287 F C 0.501 176.346 175.800 0.074 0.000 1.059 287 F CA -1.723 56.357 58.000 0.133 0.000 0.953 287 F CB 0.336 39.429 39.000 0.156 0.000 1.227 287 F HN -0.049 nan 8.300 nan 0.000 0.478 288 D N 0.575 121.138 120.400 0.271 0.000 2.371 288 D HA 0.153 4.693 4.640 -0.167 0.000 0.242 288 D C -0.651 175.726 176.300 0.130 0.000 1.218 288 D CA 0.239 54.313 54.000 0.124 0.000 0.945 288 D CB 0.662 41.504 40.800 0.070 0.000 1.137 288 D HN 0.555 nan 8.370 nan 0.000 0.464 289 E N 0.327 120.564 120.200 0.062 0.000 2.914 289 E HA 0.053 4.303 4.350 -0.167 0.000 0.246 289 E C 0.049 176.662 176.600 0.023 0.000 1.146 289 E CA -0.327 56.113 56.400 0.066 0.000 0.803 289 E CB 0.411 30.160 29.700 0.083 0.000 1.409 289 E HN 0.299 nan 8.360 nan 0.000 0.392 290 N N 1.442 120.148 118.700 0.010 0.000 2.635 290 N HA -0.166 4.474 4.740 -0.167 0.000 0.191 290 N C 0.767 176.285 175.510 0.014 0.000 1.155 290 N CA 0.702 53.746 53.050 -0.009 0.000 0.927 290 N CB 0.111 38.601 38.487 0.006 0.000 0.976 290 N HN 0.208 nan 8.380 nan 0.000 0.448 291 K N -0.464 119.951 120.400 0.026 0.000 2.374 291 K HA 0.130 4.349 4.320 -0.167 0.000 0.196 291 K C 0.024 176.643 176.600 0.032 0.000 1.023 291 K CA 0.103 56.407 56.287 0.029 0.000 1.103 291 K CB 0.426 32.943 32.500 0.029 0.000 0.848 291 K HN 0.283 nan 8.250 nan 0.000 0.528 292 K N 1.047 121.470 120.400 0.039 0.000 2.109 292 K HA 0.240 4.460 4.320 -0.167 0.000 0.243 292 K C 0.116 176.748 176.600 0.053 0.000 1.006 292 K CA -0.569 55.746 56.287 0.047 0.000 0.917 292 K CB 0.884 33.423 32.500 0.067 0.000 1.081 292 K HN -0.182 nan 8.250 nan 0.000 0.468 293 Q N 0.942 120.773 119.800 0.053 0.000 2.451 293 Q HA 0.423 4.662 4.340 -0.167 0.000 0.281 293 Q C -2.265 173.772 176.000 0.061 0.000 1.099 293 Q CA -1.819 54.019 55.803 0.059 0.000 0.806 293 Q CB 1.515 30.279 28.738 0.044 0.000 1.419 293 Q HN 0.538 nan 8.270 nan 0.000 0.427 294 P HA 0.117 nan 4.420 nan 0.000 0.297 294 P C 0.554 177.925 177.300 0.118 0.000 1.303 294 P CA -0.202 62.950 63.100 0.087 0.000 0.753 294 P CB 0.968 32.719 31.700 0.085 0.000 1.281 295 E N -0.037 120.236 120.200 0.122 0.000 2.086 295 E HA -0.213 4.037 4.350 -0.167 0.000 0.205 295 E C 1.738 178.461 176.600 0.205 0.000 1.027 295 E CA 1.895 58.386 56.400 0.151 0.000 0.830 295 E CB -1.287 28.502 29.700 0.148 0.000 0.751 295 E HN 0.134 nan 8.360 nan 0.000 0.456 296 V N 0.392 120.434 119.914 0.213 0.000 2.568 296 V HA -0.223 3.796 4.120 -0.167 0.000 0.253 296 V C 1.873 178.101 176.094 0.224 0.000 1.072 296 V CA 2.358 64.786 62.300 0.213 0.000 1.084 296 V CB -0.450 31.514 31.823 0.235 0.000 0.676 296 V HN 0.285 nan 8.190 nan 0.000 0.469 297 E N 0.123 120.498 120.200 0.291 0.000 2.478 297 E HA -0.089 4.160 4.350 -0.167 0.000 0.198 297 E C 1.859 178.616 176.600 0.262 0.000 1.046 297 E CA 0.687 57.323 56.400 0.394 0.000 0.870 297 E CB -0.116 29.745 29.700 0.268 0.000 0.818 297 E HN 0.628 nan 8.360 nan 0.000 0.527 298 K N -0.631 119.805 120.400 0.060 0.000 2.444 298 K HA 0.075 4.295 4.320 -0.167 0.000 0.193 298 K C 0.193 176.490 176.600 -0.506 0.000 1.024 298 K CA 0.244 56.413 56.287 -0.196 0.000 1.077 298 K CB 0.361 32.670 32.500 -0.318 0.000 0.833 298 K HN 0.183 nan 8.250 nan 0.000 0.517 299 H N -0.945 118.100 119.070 -0.042 0.000 2.492 299 H HA 0.130 4.585 4.556 -0.168 0.000 0.264 299 H C -0.108 175.027 175.328 -0.322 0.000 1.150 299 H CA -0.205 55.741 56.048 -0.169 0.000 0.962 299 H CB 0.171 29.810 29.762 -0.206 0.000 1.766 299 H HN 0.089 nan 8.280 nan 0.000 0.589 300 F N 0.964 120.911 119.950 -0.004 0.000 2.692 300 F HA 0.211 4.636 4.527 -0.170 0.000 0.303 300 F C 1.862 177.626 175.800 -0.061 0.000 1.114 300 F CA -0.246 57.734 58.000 -0.034 0.000 1.361 300 F CB 0.356 39.292 39.000 -0.107 0.000 1.063 300 F HN 0.132 nan 8.300 nan 0.000 0.550 301 G N 0.076 108.920 108.800 0.073 0.000 2.491 301 G HA2 0.231 4.091 3.960 -0.167 0.000 0.242 301 G HA3 0.231 4.091 3.960 -0.167 0.000 0.242 301 G C 0.517 175.441 174.900 0.041 0.000 1.266 301 G CA -0.239 44.899 45.100 0.063 0.000 0.844 301 G HN 0.172 nan 8.290 nan 0.000 0.571 302 L N 0.755 122.011 121.223 0.055 0.000 2.556 302 L HA 0.476 4.715 4.340 -0.167 0.000 0.226 302 L C 0.072 176.745 176.870 -0.328 0.000 1.089 302 L CA 0.335 55.190 54.840 0.025 0.000 0.864 302 L CB -0.202 41.977 42.059 0.199 0.000 1.067 302 L HN 0.446 nan 8.230 nan 0.000 0.477 303 F N -2.307 117.528 119.950 -0.191 0.000 2.561 303 F HA 0.448 4.882 4.527 -0.155 0.000 0.321 303 F C -0.061 175.754 175.800 0.025 0.000 1.065 303 F CA -0.976 56.959 58.000 -0.108 0.000 0.934 303 F CB 1.413 40.366 39.000 -0.077 0.000 1.215 303 F HN -0.353 nan 8.300 nan 0.000 0.471 304 F N 2.469 122.678 119.950 0.431 0.000 2.382 304 F HA 0.314 4.742 4.527 -0.165 0.000 0.331 304 F C -1.355 174.683 175.800 0.397 0.000 1.121 304 F CA -1.876 56.334 58.000 0.351 0.000 1.183 304 F CB 0.290 39.461 39.000 0.284 0.000 1.207 304 F HN 0.307 nan 8.300 nan 0.000 0.555 305 P HA -0.210 nan 4.420 nan 0.000 0.218 305 P C 0.649 178.080 177.300 0.218 0.000 1.146 305 P CA 1.452 64.688 63.100 0.226 0.000 0.820 305 P CB -0.048 31.741 31.700 0.149 0.000 0.778 306 N N -0.640 118.258 118.700 0.331 0.000 2.421 306 N HA -0.051 4.589 4.740 -0.167 0.000 0.201 306 N C 0.107 175.886 175.510 0.448 0.000 1.198 306 N CA 0.163 53.411 53.050 0.330 0.000 0.838 306 N CB -0.892 37.774 38.487 0.299 0.000 1.011 306 N HN 0.039 nan 8.380 nan 0.000 0.463 307 K N -2.103 118.573 120.400 0.460 0.000 3.274 307 K HA -0.195 4.024 4.320 -0.167 0.000 0.300 307 K C -1.193 175.706 176.600 0.497 0.000 1.230 307 K CA 0.774 57.318 56.287 0.429 0.000 0.884 307 K CB -1.735 30.867 32.500 0.171 0.000 1.242 307 K HN 0.302 nan 8.250 nan 0.000 0.467 308 W N 2.053 123.662 121.300 0.516 0.000 2.417 308 W HA 0.276 4.832 4.660 -0.174 0.000 0.317 308 W C 1.034 177.796 176.519 0.406 0.000 1.121 308 W CA -0.465 57.149 57.345 0.448 0.000 1.208 308 W CB 0.735 30.396 29.460 0.335 0.000 1.253 308 W HN 0.035 nan 8.180 nan 0.000 0.533 309 Q N 1.715 121.631 119.800 0.193 0.000 2.651 309 Q HA 0.016 4.255 4.340 -0.167 0.000 0.224 309 Q C 0.795 176.658 176.000 -0.230 0.000 1.094 309 Q CA 0.517 56.058 55.803 -0.436 0.000 1.018 309 Q CB 0.762 29.203 28.738 -0.495 0.000 1.292 309 Q HN 0.501 nan 8.270 nan 0.000 0.588 310 K N -0.459 119.539 120.400 -0.669 0.000 2.436 310 K HA 0.069 4.288 4.320 -0.167 0.000 0.198 310 K C 0.477 176.709 176.600 -0.613 0.000 1.174 310 K CA 0.357 56.164 56.287 -0.799 0.000 0.951 310 K CB 0.732 32.324 32.500 -1.513 0.000 1.040 310 K HN 0.439 nan 8.250 nan 0.000 0.536 311 Y N 0.138 120.365 120.300 -0.121 0.000 2.557 311 Y HA 0.246 4.717 4.550 -0.131 0.000 0.247 311 Y C -0.120 175.697 175.900 -0.138 0.000 1.164 311 Y CA -1.317 56.724 58.100 -0.099 0.000 1.218 311 Y CB -0.103 38.268 38.460 -0.149 0.000 1.210 311 Y HN -0.009 nan 8.280 nan 0.000 0.529 312 N N 1.266 119.918 118.700 -0.080 0.000 2.705 312 N HA -0.204 4.435 4.740 -0.167 0.000 0.255 312 N C -0.849 174.551 175.510 -0.184 0.000 1.008 312 N CA 0.260 53.251 53.050 -0.099 0.000 0.742 312 N CB -1.027 37.451 38.487 -0.014 0.000 0.906 312 N HN 0.380 nan 8.380 nan 0.000 0.541 313 L N -0.296 120.720 121.223 -0.346 0.000 2.472 313 L HA 0.226 4.465 4.340 -0.167 0.000 0.260 313 L C 1.191 177.696 176.870 -0.609 0.000 1.209 313 L CA -0.348 54.168 54.840 -0.541 0.000 0.817 313 L CB 0.391 41.923 42.059 -0.878 0.000 1.106 313 L HN 0.319 nan 8.230 nan 0.000 0.479 314 N N 0.738 119.124 118.700 -0.523 0.000 2.800 314 N HA 0.175 4.814 4.740 -0.167 0.000 0.240 314 N C -0.143 175.203 175.510 -0.273 0.000 1.096 314 N CA -0.343 52.516 53.050 -0.319 0.000 0.877 314 N CB 0.483 38.860 38.487 -0.183 0.000 1.138 314 N HN 0.358 nan 8.380 nan 0.000 0.509 315 F N 0.689 120.615 119.950 -0.041 0.000 2.772 315 F HA 0.040 4.473 4.527 -0.156 0.000 0.302 315 F C 1.512 177.288 175.800 -0.039 0.000 1.225 315 F CA -0.142 57.834 58.000 -0.040 0.000 1.429 315 F CB -0.462 38.526 39.000 -0.020 0.000 1.104 315 F HN 0.225 nan 8.300 nan 0.000 0.550 316 S N 0.000 115.748 115.700 0.079 0.000 2.498 316 S HA 0.000 4.370 4.470 -0.167 0.000 0.327 316 S CA 0.000 58.226 58.200 0.043 0.000 1.107 316 S CB 0.000 63.223 63.200 0.038 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517