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 3f55_1_B 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 0.000 175.995 176.094 -0.166 0.000 1.182 2 V CA 0.000 62.251 62.300 -0.083 0.000 1.235 2 V CB 0.000 31.843 31.823 0.033 0.000 1.184 3 G N 0.607 109.194 108.800 -0.355 0.000 2.667 3 G HA2 0.816 4.777 3.960 0.001 0.000 0.310 3 G HA3 0.816 4.777 3.960 0.001 0.000 0.310 3 G C -1.477 173.438 174.900 0.025 0.000 1.259 3 G CA -0.949 43.969 45.100 -0.304 0.000 1.019 3 G HN 0.892 nan 8.290 nan 0.000 0.496 4 V N -0.615 119.437 119.914 0.230 0.000 2.686 4 V HA 0.273 4.393 4.120 0.001 0.000 0.306 4 V C -0.267 176.074 176.094 0.413 0.000 1.065 4 V CA -0.882 61.582 62.300 0.273 0.000 0.894 4 V CB 1.520 33.367 31.823 0.040 0.000 1.004 4 V HN 0.940 nan 8.190 nan 0.000 0.424 5 C N 4.217 123.772 119.300 0.426 0.000 2.632 5 C HA 0.233 4.694 4.460 0.001 0.000 0.415 5 C C 0.116 175.367 174.990 0.436 0.000 1.332 5 C CA -0.308 58.983 59.018 0.455 0.000 1.874 5 C CB -0.616 27.568 27.740 0.740 0.000 2.596 5 C HN 0.789 nan 8.230 nan 0.000 0.590 6 Y N 2.931 123.388 120.300 0.263 0.000 2.676 6 Y HA 0.477 5.028 4.550 0.001 0.000 0.338 6 Y C 0.635 176.724 175.900 0.316 0.000 1.057 6 Y CA -0.649 57.600 58.100 0.248 0.000 1.314 6 Y CB -0.036 38.531 38.460 0.179 0.000 1.164 6 Y HN 0.799 nan 8.280 nan 0.000 0.509 7 G N 4.899 113.773 108.800 0.123 0.000 2.415 7 G HA2 0.359 4.320 3.960 0.001 0.000 0.269 7 G HA3 0.359 4.320 3.960 0.001 0.000 0.269 7 G C 0.164 174.961 174.900 -0.172 0.000 1.209 7 G CA -0.645 44.492 45.100 0.062 0.000 0.835 7 G HN 0.773 nan 8.290 nan 0.000 0.534 8 M N 0.902 120.413 119.600 -0.149 0.000 2.347 8 M HA 0.153 4.633 4.480 0.001 0.000 0.324 8 M C 0.769 177.039 176.300 -0.049 0.000 1.028 8 M CA 0.102 55.292 55.300 -0.183 0.000 0.988 8 M CB 0.906 33.366 32.600 -0.234 0.000 1.528 8 M HN 0.464 nan 8.290 nan 0.000 0.550 9 Q N 1.782 121.578 119.800 -0.007 0.000 3.026 9 Q HA 0.333 4.674 4.340 0.001 0.000 0.258 9 Q C 0.022 176.034 176.000 0.019 0.000 1.388 9 Q CA -0.353 55.457 55.803 0.012 0.000 1.000 9 Q CB 0.244 28.996 28.738 0.022 0.000 1.634 9 Q HN 0.367 nan 8.270 nan 0.000 0.571 10 G N 1.106 109.913 108.800 0.010 0.000 2.739 10 G HA2 0.152 4.113 3.960 0.001 0.000 0.292 10 G HA3 0.152 4.113 3.960 0.001 0.000 0.292 10 G C -0.063 174.838 174.900 0.001 0.000 1.444 10 G CA -0.898 44.209 45.100 0.013 0.000 1.144 10 G HN 0.509 nan 8.290 nan 0.000 0.550 11 N N 0.536 119.240 118.700 0.007 0.000 2.575 11 N HA -0.026 4.715 4.740 0.001 0.000 0.192 11 N C 0.685 176.193 175.510 -0.004 0.000 1.200 11 N CA 0.526 53.579 53.050 0.005 0.000 0.897 11 N CB 0.117 38.610 38.487 0.011 0.000 0.990 11 N HN 0.465 nan 8.380 nan 0.000 0.449 12 N N -0.733 117.958 118.700 -0.014 0.000 2.387 12 N HA 0.144 4.885 4.740 0.001 0.000 0.259 12 N C -1.108 174.357 175.510 -0.076 0.000 1.369 12 N CA -0.443 52.591 53.050 -0.026 0.000 0.867 12 N CB -0.156 38.329 38.487 -0.004 0.000 1.341 12 N HN 0.071 nan 8.380 nan 0.000 0.495 13 L N 0.458 121.617 121.223 -0.106 0.000 2.350 13 L HA 0.558 4.899 4.340 0.001 0.000 0.275 13 L C -1.818 174.934 176.870 -0.197 0.000 1.099 13 L CA -1.900 52.795 54.840 -0.242 0.000 0.808 13 L CB 0.417 42.360 42.059 -0.194 0.000 1.149 13 L HN -0.079 nan 8.230 nan 0.000 0.442 14 P HA 0.065 nan 4.420 nan 0.000 0.267 14 P C -2.450 174.834 177.300 -0.028 0.000 1.201 14 P CA -0.673 62.347 63.100 -0.133 0.000 0.775 14 P CB -0.229 31.380 31.700 -0.151 0.000 0.854 15 P HA -0.071 nan 4.420 nan 0.000 0.265 15 P C 1.033 178.375 177.300 0.070 0.000 1.193 15 P CA 0.125 63.248 63.100 0.038 0.000 0.765 15 P CB 0.286 32.001 31.700 0.025 0.000 0.823 16 V N 2.534 122.507 119.914 0.098 0.000 2.311 16 V HA -0.365 3.755 4.120 0.001 0.000 0.259 16 V C 2.303 178.409 176.094 0.020 0.000 1.086 16 V CA 2.816 65.179 62.300 0.106 0.000 1.078 16 V CB -1.587 30.290 31.823 0.089 0.000 0.668 16 V HN 0.766 nan 8.190 nan 0.000 0.452 17 S N -0.436 115.272 115.700 0.014 0.000 2.368 17 S HA -0.254 4.217 4.470 0.001 0.000 0.225 17 S C 1.834 176.434 174.600 -0.000 0.000 1.030 17 S CA 1.656 59.851 58.200 -0.007 0.000 0.999 17 S CB -0.532 62.669 63.200 0.001 0.000 0.844 17 S HN 0.721 nan 8.310 nan 0.000 0.459 18 E N 0.798 121.012 120.200 0.023 0.000 2.110 18 E HA -0.075 4.276 4.350 0.001 0.000 0.193 18 E C 2.125 178.763 176.600 0.062 0.000 0.988 18 E CA 1.163 57.586 56.400 0.037 0.000 0.804 18 E CB -0.384 29.340 29.700 0.039 0.000 0.745 18 E HN 0.405 nan 8.360 nan 0.000 0.458 19 V N 1.771 121.740 119.914 0.090 0.000 2.233 19 V HA -0.301 3.820 4.120 0.001 0.000 0.247 19 V C 2.270 178.429 176.094 0.107 0.000 1.050 19 V CA 1.463 63.865 62.300 0.169 0.000 1.010 19 V CB -0.440 31.463 31.823 0.133 0.000 0.637 19 V HN 0.302 nan 8.190 nan 0.000 0.444 20 I N 0.644 121.174 120.570 -0.067 0.000 2.151 20 I HA -0.303 3.868 4.170 0.001 0.000 0.243 20 I C 2.744 178.857 176.117 -0.008 0.000 1.080 20 I CA 2.158 63.378 61.300 -0.134 0.000 1.339 20 I CB -1.865 36.024 38.000 -0.185 0.000 1.039 20 I HN 0.343 nan 8.210 nan 0.000 0.409 21 A N 0.913 123.731 122.820 -0.003 0.000 1.873 21 A HA -0.252 4.069 4.320 0.001 0.000 0.218 21 A C 2.367 179.960 177.584 0.014 0.000 1.193 21 A CA 1.921 53.962 52.037 0.006 0.000 0.629 21 A CB -1.140 17.868 19.000 0.013 0.000 0.826 21 A HN 0.377 nan 8.150 nan 0.000 0.447 22 L N -1.564 119.667 121.223 0.012 0.000 2.043 22 L HA -0.194 4.147 4.340 0.001 0.000 0.212 22 L C 2.284 179.074 176.870 -0.133 0.000 1.075 22 L CA 1.994 56.795 54.840 -0.065 0.000 0.752 22 L CB -0.970 40.998 42.059 -0.150 0.000 0.891 22 L HN 0.517 nan 8.230 nan 0.000 0.432 23 Y N 0.196 120.353 120.300 -0.239 0.000 2.014 23 Y HA -0.373 4.178 4.550 0.001 0.000 0.270 23 Y C 2.593 178.373 175.900 -0.200 0.000 1.145 23 Y CA 2.367 60.304 58.100 -0.272 0.000 1.106 23 Y CB -0.388 37.918 38.460 -0.257 0.000 0.968 23 Y HN 0.119 nan 8.280 nan 0.000 0.484 24 K N -0.019 120.406 120.400 0.042 0.000 2.228 24 K HA -0.257 4.064 4.320 0.001 0.000 0.205 24 K C 2.008 178.599 176.600 -0.015 0.000 1.045 24 K CA 1.781 58.064 56.287 -0.008 0.000 0.931 24 K CB -0.147 32.342 32.500 -0.018 0.000 0.727 24 K HN 0.210 nan 8.250 nan 0.000 0.458 25 K N -0.088 120.305 120.400 -0.012 0.000 2.314 25 K HA 0.042 4.363 4.320 0.001 0.000 0.198 25 K C 1.159 177.770 176.600 0.019 0.000 1.045 25 K CA 0.778 57.071 56.287 0.009 0.000 0.988 25 K CB 0.366 32.882 32.500 0.028 0.000 0.783 25 K HN -0.061 nan 8.250 nan 0.000 0.484 26 S N 1.103 116.787 115.700 -0.027 0.000 2.548 26 S HA -0.009 4.462 4.470 0.001 0.000 0.215 26 S C 0.068 174.653 174.600 -0.027 0.000 0.976 26 S CA 0.116 58.328 58.200 0.020 0.000 0.908 26 S CB -0.076 63.102 63.200 -0.036 0.000 0.781 26 S HN 0.513 nan 8.310 nan 0.000 0.519 27 N N 1.117 119.771 118.700 -0.077 0.000 2.780 27 N HA -0.171 4.570 4.740 0.001 0.000 0.247 27 N C -0.939 174.462 175.510 -0.180 0.000 1.076 27 N CA 0.286 53.300 53.050 -0.060 0.000 0.688 27 N CB -1.997 36.514 38.487 0.041 0.000 0.957 27 N HN 0.472 nan 8.380 nan 0.000 0.551 28 I N 1.288 121.667 120.570 -0.318 0.000 2.310 28 I HA 0.126 4.297 4.170 0.001 0.000 0.287 28 I C 1.678 177.749 176.117 -0.077 0.000 1.073 28 I CA -0.043 61.025 61.300 -0.386 0.000 1.216 28 I CB 0.649 38.246 38.000 -0.672 0.000 1.415 28 I HN 0.311 nan 8.210 nan 0.000 0.480 29 T N 2.161 116.672 114.554 -0.071 0.000 3.113 29 T HA 0.110 4.461 4.350 0.001 0.000 0.263 29 T C 0.890 175.575 174.700 -0.025 0.000 1.143 29 T CA 0.464 62.538 62.100 -0.042 0.000 1.090 29 T CB -0.024 68.816 68.868 -0.047 0.000 0.922 29 T HN 0.432 nan 8.240 nan 0.000 0.521 30 R N 0.134 120.632 120.500 -0.003 0.000 2.686 30 R HA 0.731 5.072 4.340 0.001 0.000 0.283 30 R C -1.034 175.395 176.300 0.215 0.000 0.978 30 R CA -0.645 55.493 56.100 0.063 0.000 0.897 30 R CB 2.249 32.493 30.300 -0.093 0.000 1.192 30 R HN 0.258 nan 8.270 nan 0.000 0.457 31 M N 1.759 121.513 119.600 0.256 0.000 2.550 31 M HA 0.518 4.999 4.480 0.001 0.000 0.292 31 M C -1.620 174.797 176.300 0.195 0.000 1.221 31 M CA -0.820 54.605 55.300 0.208 0.000 0.873 31 M CB 2.686 35.165 32.600 -0.202 0.000 1.727 31 M HN 0.618 nan 8.290 nan 0.000 0.459 32 R N 4.855 125.437 120.500 0.135 0.000 2.514 32 R HA 0.636 4.977 4.340 0.001 0.000 0.296 32 R C -1.748 174.481 176.300 -0.119 0.000 1.012 32 R CA -0.524 55.533 56.100 -0.072 0.000 0.897 32 R CB 1.263 31.425 30.300 -0.230 0.000 1.184 32 R HN 0.835 nan 8.270 nan 0.000 0.440 33 I N 1.344 121.837 120.570 -0.128 0.000 2.433 33 I HA 0.346 4.517 4.170 0.001 0.000 0.292 33 I C -0.654 175.367 176.117 -0.159 0.000 1.001 33 I CA -1.046 60.219 61.300 -0.060 0.000 1.119 33 I CB 1.680 39.748 38.000 0.114 0.000 1.289 33 I HN 0.666 nan 8.210 nan 0.000 0.438 34 Y N 3.224 123.611 120.300 0.145 0.000 2.553 34 Y HA 0.113 4.664 4.550 0.001 0.000 0.303 34 Y C 0.314 176.286 175.900 0.120 0.000 1.194 34 Y CA -0.155 58.014 58.100 0.115 0.000 1.305 34 Y CB -0.365 38.156 38.460 0.103 0.000 1.045 34 Y HN 0.681 nan 8.280 nan 0.000 0.514 35 D N -2.117 118.413 120.400 0.216 0.000 2.663 35 D HA 0.077 4.717 4.640 0.001 0.000 0.233 35 D C -3.314 173.093 176.300 0.178 0.000 1.240 35 D CA -1.987 52.139 54.000 0.211 0.000 0.774 35 D CB 2.090 43.003 40.800 0.188 0.000 1.443 35 D HN -0.222 nan 8.370 nan 0.000 0.441 36 P HA 0.082 nan 4.420 nan 0.000 0.237 36 P C -0.215 177.102 177.300 0.028 0.000 1.788 36 P CA -0.369 62.771 63.100 0.067 0.000 1.061 36 P CB -0.277 31.399 31.700 -0.040 0.000 1.967 37 N N 2.727 121.456 118.700 0.048 0.000 2.431 37 N HA -0.019 4.722 4.740 0.001 0.000 0.265 37 N C 1.170 176.672 175.510 -0.012 0.000 1.184 37 N CA 0.063 53.141 53.050 0.045 0.000 0.943 37 N CB 0.828 39.370 38.487 0.092 0.000 1.080 37 N HN 0.155 nan 8.380 nan 0.000 0.477 38 Q N 3.496 123.302 119.800 0.010 0.000 2.030 38 Q HA -0.138 4.203 4.340 0.001 0.000 0.204 38 Q C 1.796 177.799 176.000 0.005 0.000 0.986 38 Q CA 1.823 57.639 55.803 0.021 0.000 0.843 38 Q CB -0.891 27.899 28.738 0.087 0.000 0.904 38 Q HN 0.791 nan 8.270 nan 0.000 0.420 39 A N 0.485 123.324 122.820 0.033 0.000 1.997 39 A HA -0.172 4.149 4.320 0.001 0.000 0.221 39 A C 2.428 180.009 177.584 -0.005 0.000 1.172 39 A CA 1.936 53.992 52.037 0.032 0.000 0.645 39 A CB -0.640 18.391 19.000 0.053 0.000 0.813 39 A HN 0.230 nan 8.150 nan 0.000 0.454 40 V N -0.527 119.375 119.914 -0.020 0.000 2.407 40 V HA -0.159 3.962 4.120 0.001 0.000 0.245 40 V C 2.466 178.442 176.094 -0.197 0.000 1.041 40 V CA 1.583 63.840 62.300 -0.072 0.000 1.040 40 V CB -0.723 31.104 31.823 0.007 0.000 0.671 40 V HN 0.547 nan 8.190 nan 0.000 0.455 41 L N -0.260 120.782 121.223 -0.301 0.000 2.083 41 L HA -0.143 4.198 4.340 0.001 0.000 0.209 41 L C 2.737 179.328 176.870 -0.465 0.000 1.083 41 L CA 1.318 55.796 54.840 -0.603 0.000 0.752 41 L CB -0.606 40.731 42.059 -1.203 0.000 0.899 41 L HN 0.328 nan 8.230 nan 0.000 0.433 42 E N 0.408 120.492 120.200 -0.193 0.000 2.001 42 E HA -0.239 4.112 4.350 0.001 0.000 0.195 42 E C 2.358 178.941 176.600 -0.029 0.000 1.002 42 E CA 1.520 57.947 56.400 0.046 0.000 0.819 42 E CB -0.517 29.233 29.700 0.083 0.000 0.769 42 E HN 0.439 nan 8.360 nan 0.000 0.454 43 A N 1.287 124.067 122.820 -0.066 0.000 2.042 43 A HA -0.182 4.139 4.320 0.001 0.000 0.222 43 A C 2.345 179.847 177.584 -0.135 0.000 1.167 43 A CA 1.302 53.286 52.037 -0.088 0.000 0.649 43 A CB -0.776 18.164 19.000 -0.101 0.000 0.809 43 A HN 0.201 nan 8.150 nan 0.000 0.457 44 L N -0.981 120.129 121.223 -0.188 0.000 2.395 44 L HA -0.020 4.321 4.340 0.001 0.000 0.218 44 L C 0.817 177.572 176.870 -0.191 0.000 1.130 44 L CA -0.088 54.611 54.840 -0.235 0.000 0.826 44 L CB -0.236 41.631 42.059 -0.319 0.000 0.941 44 L HN 0.283 nan 8.230 nan 0.000 0.451 45 R N 0.787 121.218 120.500 -0.115 0.000 2.488 45 R HA 0.038 4.378 4.340 0.001 0.000 0.317 45 R C 1.224 177.472 176.300 -0.087 0.000 0.941 45 R CA 0.775 56.835 56.100 -0.066 0.000 1.076 45 R CB -0.274 30.036 30.300 0.016 0.000 0.917 45 R HN 0.352 nan 8.270 nan 0.000 0.407 46 G N 1.738 110.471 108.800 -0.112 0.000 2.168 46 G HA2 -0.376 3.585 3.960 0.001 0.000 0.263 46 G HA3 -0.376 3.585 3.960 0.001 0.000 0.263 46 G C 0.914 175.747 174.900 -0.112 0.000 0.977 46 G CA 0.743 45.780 45.100 -0.106 0.000 0.659 46 G HN 0.696 nan 8.290 nan 0.000 0.533 47 S N -0.083 115.535 115.700 -0.137 0.000 2.428 47 S HA 0.010 4.481 4.470 0.001 0.000 0.230 47 S C 1.429 175.950 174.600 -0.132 0.000 1.014 47 S CA 1.322 59.441 58.200 -0.135 0.000 0.957 47 S CB -0.303 62.794 63.200 -0.173 0.000 0.784 47 S HN 1.326 nan 8.310 nan 0.000 0.499 48 N N -0.109 118.500 118.700 -0.153 0.000 2.936 48 N HA -0.134 4.607 4.740 0.001 0.000 0.236 48 N C -0.778 174.649 175.510 -0.139 0.000 0.930 48 N CA 1.103 54.068 53.050 -0.142 0.000 0.966 48 N CB -1.948 36.476 38.487 -0.106 0.000 1.090 48 N HN 0.577 nan 8.380 nan 0.000 0.592 49 I N 2.133 122.607 120.570 -0.160 0.000 2.406 49 I HA 0.004 4.175 4.170 0.001 0.000 0.293 49 I C 0.615 176.642 176.117 -0.150 0.000 1.101 49 I CA 0.163 61.374 61.300 -0.149 0.000 1.334 49 I CB 0.150 38.020 38.000 -0.215 0.000 1.421 49 I HN 0.083 nan 8.210 nan 0.000 0.513 50 E N 5.881 126.025 120.200 -0.093 0.000 2.452 50 E HA 0.118 4.469 4.350 0.001 0.000 0.261 50 E C -0.618 175.971 176.600 -0.019 0.000 0.987 50 E CA -0.033 56.325 56.400 -0.069 0.000 0.926 50 E CB 0.925 30.611 29.700 -0.022 0.000 0.934 50 E HN 0.331 nan 8.360 nan 0.000 0.452 51 L N 3.921 125.121 121.223 -0.038 0.000 2.381 51 L HA 0.458 4.799 4.340 0.001 0.000 0.268 51 L C -1.203 175.731 176.870 0.105 0.000 0.997 51 L CA -0.421 54.425 54.840 0.011 0.000 0.818 51 L CB 1.420 43.423 42.059 -0.093 0.000 1.310 51 L HN 0.470 nan 8.230 nan 0.000 0.416 52 I N 5.356 125.975 120.570 0.082 0.000 2.312 52 I HA 0.275 4.446 4.170 0.001 0.000 0.290 52 I C -0.902 175.264 176.117 0.082 0.000 1.008 52 I CA -0.628 60.721 61.300 0.082 0.000 1.226 52 I CB 1.601 39.541 38.000 -0.101 0.000 1.371 52 I HN 0.445 nan 8.210 nan 0.000 0.468 53 L N 7.065 128.391 121.223 0.172 0.000 2.272 53 L HA 0.645 4.986 4.340 0.001 0.000 0.289 53 L C 0.260 177.227 176.870 0.162 0.000 1.032 53 L CA 0.127 55.082 54.840 0.191 0.000 0.810 53 L CB 1.212 43.428 42.059 0.262 0.000 1.205 53 L HN 0.565 nan 8.230 nan 0.000 0.422 54 G N 4.243 113.120 108.800 0.128 0.000 2.389 54 G HA2 0.543 4.504 3.960 0.001 0.000 0.328 54 G HA3 0.543 4.504 3.960 0.001 0.000 0.328 54 G C -1.229 173.772 174.900 0.168 0.000 1.133 54 G CA -0.531 44.633 45.100 0.107 0.000 0.891 54 G HN 0.449 nan 8.290 nan 0.000 0.485 55 V N 3.753 123.692 119.914 0.042 0.000 2.348 55 V HA 0.221 4.341 4.120 0.001 0.000 0.270 55 V C -1.857 174.244 176.094 0.011 0.000 1.037 55 V CA -1.346 60.922 62.300 -0.052 0.000 0.872 55 V CB 1.436 33.056 31.823 -0.337 0.000 1.002 55 V HN 0.554 nan 8.190 nan 0.000 0.464 56 P HA 0.107 nan 4.420 nan 0.000 0.266 56 P C 0.645 177.955 177.300 0.016 0.000 1.195 56 P CA 0.059 63.205 63.100 0.077 0.000 0.768 56 P CB 0.539 32.307 31.700 0.113 0.000 0.838 57 N N 1.070 119.775 118.700 0.008 0.000 2.094 57 N HA -0.158 4.582 4.740 0.001 0.000 0.191 57 N C 1.475 176.985 175.510 -0.000 0.000 1.023 57 N CA 1.882 54.918 53.050 -0.024 0.000 0.857 57 N CB -0.874 37.579 38.487 -0.056 0.000 1.013 57 N HN 0.459 nan 8.380 nan 0.000 0.426 58 S N -0.378 115.345 115.700 0.038 0.000 2.584 58 S HA -0.041 4.430 4.470 0.001 0.000 0.240 58 S C 0.671 175.284 174.600 0.022 0.000 0.975 58 S CA 0.796 59.036 58.200 0.066 0.000 0.949 58 S CB 0.058 63.311 63.200 0.087 0.000 0.761 58 S HN 0.189 nan 8.310 nan 0.000 0.536 59 D N 0.468 120.859 120.400 -0.015 0.000 2.433 59 D HA 0.306 4.947 4.640 0.001 0.000 0.211 59 D C 1.589 177.798 176.300 -0.153 0.000 1.114 59 D CA -0.066 53.899 54.000 -0.058 0.000 0.837 59 D CB 0.086 40.877 40.800 -0.016 0.000 0.984 59 D HN 0.341 nan 8.370 nan 0.000 0.505 60 L N 0.852 121.990 121.223 -0.142 0.000 1.955 60 L HA -0.260 4.081 4.340 0.001 0.000 0.213 60 L C 2.718 179.397 176.870 -0.319 0.000 1.072 60 L CA 1.597 56.338 54.840 -0.165 0.000 0.755 60 L CB -0.538 41.510 42.059 -0.020 0.000 0.888 60 L HN 0.029 nan 8.230 nan 0.000 0.432 61 Q N -0.145 119.292 119.800 -0.605 0.000 2.062 61 Q HA -0.316 4.024 4.340 0.001 0.000 0.209 61 Q C 2.341 178.038 176.000 -0.504 0.000 0.996 61 Q CA 2.799 57.936 55.803 -1.110 0.000 0.859 61 Q CB -0.274 27.759 28.738 -1.176 0.000 0.920 61 Q HN 0.401 nan 8.270 nan 0.000 0.415 62 S N -0.619 114.902 115.700 -0.299 0.000 2.380 62 S HA -0.164 4.307 4.470 0.001 0.000 0.229 62 S C 1.563 176.075 174.600 -0.146 0.000 1.043 62 S CA 1.357 59.458 58.200 -0.165 0.000 1.038 62 S CB -0.198 62.952 63.200 -0.083 0.000 0.872 62 S HN 0.442 nan 8.310 nan 0.000 0.456 63 L N 2.033 123.145 121.223 -0.185 0.000 2.599 63 L HA 0.158 4.499 4.340 0.001 0.000 0.230 63 L C 2.361 179.147 176.870 -0.141 0.000 1.141 63 L CA 1.311 56.050 54.840 -0.168 0.000 0.877 63 L CB -0.909 40.989 42.059 -0.270 0.000 1.009 63 L HN 0.593 nan 8.230 nan 0.000 0.447 64 T N -4.497 109.963 114.554 -0.156 0.000 3.085 64 T HA -0.026 4.325 4.350 0.001 0.000 0.263 64 T C 1.030 175.693 174.700 -0.061 0.000 1.127 64 T CA 0.019 62.061 62.100 -0.096 0.000 1.103 64 T CB -0.298 68.521 68.868 -0.081 0.000 0.921 64 T HN 0.192 nan 8.240 nan 0.000 0.510 65 N N 2.094 120.754 118.700 -0.068 0.000 2.426 65 N HA 0.239 4.980 4.740 0.001 0.000 0.257 65 N C -2.207 173.289 175.510 -0.023 0.000 1.002 65 N CA -2.060 50.968 53.050 -0.037 0.000 0.942 65 N CB 2.114 40.579 38.487 -0.037 0.000 1.112 65 N HN -0.081 nan 8.380 nan 0.000 0.499 66 P HA -0.195 nan 4.420 nan 0.000 0.216 66 P C 1.513 178.819 177.300 0.010 0.000 1.157 66 P CA 1.331 64.431 63.100 -0.000 0.000 0.880 66 P CB 0.264 31.966 31.700 0.003 0.000 0.791 67 S N -1.007 114.698 115.700 0.009 0.000 2.374 67 S HA -0.246 4.225 4.470 0.001 0.000 0.227 67 S C 1.754 176.373 174.600 0.031 0.000 1.037 67 S CA 2.078 60.288 58.200 0.017 0.000 1.024 67 S CB -1.311 61.896 63.200 0.011 0.000 0.861 67 S HN 0.236 nan 8.310 nan 0.000 0.456 68 N N 0.731 119.449 118.700 0.029 0.000 2.331 68 N HA 0.058 4.799 4.740 0.001 0.000 0.180 68 N C 1.982 177.552 175.510 0.099 0.000 1.019 68 N CA 0.798 53.880 53.050 0.054 0.000 0.881 68 N CB -0.251 38.251 38.487 0.025 0.000 0.972 68 N HN 0.507 nan 8.380 nan 0.000 0.435 69 A N 2.022 124.880 122.820 0.063 0.000 1.854 69 A HA -0.133 4.188 4.320 0.001 0.000 0.214 69 A C 2.086 179.756 177.584 0.144 0.000 1.192 69 A CA 1.111 53.198 52.037 0.083 0.000 0.611 69 A CB -0.460 18.547 19.000 0.012 0.000 0.832 69 A HN 0.134 nan 8.150 nan 0.000 0.442 70 K N -0.256 120.196 120.400 0.086 0.000 2.063 70 K HA -0.169 4.152 4.320 0.001 0.000 0.208 70 K C 2.310 178.961 176.600 0.086 0.000 1.048 70 K CA 1.719 58.048 56.287 0.070 0.000 0.928 70 K CB -0.225 32.296 32.500 0.035 0.000 0.713 70 K HN 0.413 nan 8.250 nan 0.000 0.442 71 S N -0.228 115.527 115.700 0.092 0.000 2.368 71 S HA -0.175 4.296 4.470 0.001 0.000 0.225 71 S C 1.596 176.265 174.600 0.115 0.000 1.030 71 S CA 1.242 59.491 58.200 0.081 0.000 0.999 71 S CB -0.419 62.825 63.200 0.074 0.000 0.844 71 S HN 0.602 nan 8.310 nan 0.000 0.459 72 W N 1.796 123.093 121.300 -0.005 0.000 2.354 72 W HA -0.154 4.507 4.660 0.002 0.000 0.315 72 W C 2.060 178.577 176.519 -0.004 0.000 1.206 72 W CA 1.805 59.150 57.345 -0.000 0.000 1.290 72 W CB -0.713 28.742 29.460 -0.008 0.000 1.152 72 W HN 0.094 nan 8.180 nan 0.000 0.489 73 V N 0.624 120.737 119.914 0.331 0.000 2.282 73 V HA -0.390 3.731 4.120 0.001 0.000 0.249 73 V C 2.290 178.378 176.094 -0.010 0.000 1.057 73 V CA 2.406 64.811 62.300 0.174 0.000 1.032 73 V CB -1.389 30.527 31.823 0.154 0.000 0.645 73 V HN 0.268 nan 8.190 nan 0.000 0.447 74 Q N 0.821 120.621 119.800 0.001 0.000 1.975 74 Q HA -0.253 4.088 4.340 0.001 0.000 0.205 74 Q C 2.297 178.265 176.000 -0.053 0.000 0.990 74 Q CA 2.482 58.270 55.803 -0.024 0.000 0.845 74 Q CB -0.533 28.195 28.738 -0.016 0.000 0.913 74 Q HN 0.605 nan 8.270 nan 0.000 0.420 75 K N -0.843 119.506 120.400 -0.084 0.000 2.063 75 K HA -0.163 4.158 4.320 0.001 0.000 0.208 75 K C 1.242 177.798 176.600 -0.073 0.000 1.048 75 K CA 1.728 57.957 56.287 -0.097 0.000 0.928 75 K CB -0.039 32.388 32.500 -0.122 0.000 0.713 75 K HN 0.301 nan 8.250 nan 0.000 0.442 76 N N -0.706 117.843 118.700 -0.251 0.000 2.414 76 N HA -0.018 4.723 4.740 0.001 0.000 0.177 76 N C 1.464 176.902 175.510 -0.120 0.000 1.062 76 N CA 0.630 53.517 53.050 -0.272 0.000 0.890 76 N CB 0.792 38.692 38.487 -0.978 0.000 1.070 76 N HN 0.035 nan 8.380 nan 0.000 0.454 77 V N 1.145 120.949 119.914 -0.183 0.000 2.854 77 V HA 0.119 4.240 4.120 0.001 0.000 0.236 77 V C 2.200 178.412 176.094 0.196 0.000 1.157 77 V CA 0.406 62.534 62.300 -0.285 0.000 1.187 77 V CB 0.082 31.667 31.823 -0.397 0.000 0.949 77 V HN 0.036 nan 8.190 nan 0.000 0.488 78 R N 1.059 121.622 120.500 0.105 0.000 2.070 78 R HA -0.092 4.249 4.340 0.001 0.000 0.232 78 R C 2.280 178.678 176.300 0.164 0.000 1.138 78 R CA 1.644 57.820 56.100 0.126 0.000 0.936 78 R CB -1.094 29.213 30.300 0.012 0.000 0.839 78 R HN 0.530 nan 8.270 nan 0.000 0.429 79 G N -0.394 108.429 108.800 0.038 0.000 2.601 79 G HA2 -0.198 3.763 3.960 0.001 0.000 0.214 79 G HA3 -0.198 3.763 3.960 0.001 0.000 0.214 79 G C 0.546 175.272 174.900 -0.290 0.000 1.132 79 G CA 0.614 45.624 45.100 -0.150 0.000 0.761 79 G HN 0.246 nan 8.290 nan 0.000 0.550 80 F N -3.537 116.549 119.950 0.225 0.000 2.915 80 F HA 0.301 4.829 4.527 0.002 0.000 0.347 80 F C 1.485 177.442 175.800 0.262 0.000 1.104 80 F CA -1.897 56.231 58.000 0.213 0.000 1.126 80 F CB -0.065 39.091 39.000 0.260 0.000 1.145 80 F HN 0.167 nan 8.300 nan 0.000 0.541 81 W N 1.091 122.595 121.300 0.340 0.000 2.304 81 W HA -0.267 4.394 4.660 0.001 0.000 0.328 81 W C 2.669 179.254 176.519 0.109 0.000 1.242 81 W CA 2.822 60.332 57.345 0.276 0.000 1.243 81 W CB -0.861 28.721 29.460 0.204 0.000 1.170 81 W HN -0.034 nan 8.180 nan 0.000 0.460 82 S N -0.604 115.228 115.700 0.219 0.000 2.420 82 S HA -0.210 4.261 4.470 0.001 0.000 0.237 82 S C 1.914 176.395 174.600 -0.198 0.000 1.023 82 S CA 1.973 60.101 58.200 -0.120 0.000 0.991 82 S CB -0.538 62.740 63.200 0.131 0.000 0.792 82 S HN 0.313 nan 8.310 nan 0.000 0.488 83 S N -0.469 115.179 115.700 -0.087 0.000 2.427 83 S HA 0.240 4.711 4.470 0.001 0.000 0.224 83 S C 0.287 174.760 174.600 -0.212 0.000 1.047 83 S CA 0.069 58.210 58.200 -0.099 0.000 0.953 83 S CB 0.403 63.618 63.200 0.024 0.000 0.824 83 S HN 0.299 nan 8.310 nan 0.000 0.502 84 V N 3.036 122.769 119.914 -0.301 0.000 2.383 84 V HA 0.357 4.478 4.120 0.001 0.000 0.275 84 V C 0.459 176.080 176.094 -0.788 0.000 1.036 84 V CA -0.510 61.413 62.300 -0.628 0.000 0.889 84 V CB 1.124 32.344 31.823 -1.005 0.000 0.985 84 V HN 0.222 nan 8.190 nan 0.000 0.459 85 R N 4.453 124.613 120.500 -0.566 0.000 4.576 85 R HA 0.168 4.509 4.340 0.001 0.000 0.185 85 R C -0.563 175.555 176.300 -0.302 0.000 1.837 85 R CA -0.359 55.493 56.100 -0.413 0.000 1.520 85 R CB -0.520 29.610 30.300 -0.283 0.000 1.403 85 R HN 0.515 nan 8.270 nan 0.000 0.831 86 F N 0.841 120.738 119.950 -0.089 0.000 2.612 86 F HA -0.050 4.478 4.527 0.001 0.000 0.389 86 F C 1.736 177.512 175.800 -0.041 0.000 1.055 86 F CA 0.485 58.475 58.000 -0.018 0.000 1.232 86 F CB 0.467 39.518 39.000 0.085 0.000 1.044 86 F HN 0.287 nan 8.300 nan 0.000 0.560 87 R N 1.562 122.123 120.500 0.101 0.000 2.243 87 R HA 0.189 4.530 4.340 0.001 0.000 0.193 87 R C -0.863 175.252 176.300 -0.308 0.000 0.933 87 R CA 0.323 56.314 56.100 -0.182 0.000 1.105 87 R CB 0.482 30.585 30.300 -0.328 0.000 1.169 87 R HN 0.553 nan 8.270 nan 0.000 0.599 88 Y N -0.386 120.001 120.300 0.146 0.000 2.562 88 Y HA 0.484 5.035 4.550 0.002 0.000 0.345 88 Y C -0.663 175.294 175.900 0.095 0.000 1.045 88 Y CA -1.082 57.079 58.100 0.101 0.000 1.028 88 Y CB 1.833 40.324 38.460 0.050 0.000 1.297 88 Y HN -0.130 nan 8.280 nan 0.000 0.463 89 I N 2.138 122.861 120.570 0.255 0.000 2.420 89 I HA 0.481 4.652 4.170 0.001 0.000 0.282 89 I C -0.361 175.809 176.117 0.089 0.000 1.019 89 I CA -0.957 60.438 61.300 0.158 0.000 1.130 89 I CB 1.547 39.626 38.000 0.132 0.000 1.262 89 I HN 0.769 nan 8.210 nan 0.000 0.454 90 A N 7.110 129.963 122.820 0.055 0.000 2.915 90 A HA 0.385 4.706 4.320 0.001 0.000 0.292 90 A C 0.170 177.740 177.584 -0.024 0.000 1.632 90 A CA -0.287 51.754 52.037 0.006 0.000 1.337 90 A CB -0.477 18.517 19.000 -0.009 0.000 1.111 90 A HN 0.501 nan 8.150 nan 0.000 0.569 91 V N 2.501 122.382 119.914 -0.055 0.000 2.390 91 V HA 0.460 4.581 4.120 0.001 0.000 0.260 91 V C 1.100 177.148 176.094 -0.076 0.000 1.043 91 V CA 1.011 63.244 62.300 -0.113 0.000 1.047 91 V CB -0.920 30.823 31.823 -0.134 0.000 1.066 91 V HN 1.594 nan 8.190 nan 0.000 0.481 92 G N 4.271 113.033 108.800 -0.065 0.000 2.767 92 G HA2 -0.168 3.793 3.960 0.001 0.000 0.686 92 G HA3 -0.168 3.793 3.960 0.001 0.000 0.686 92 G C -0.793 174.097 174.900 -0.016 0.000 1.213 92 G CA -0.207 44.869 45.100 -0.040 0.000 0.803 92 G HN 1.075 nan 8.290 nan 0.000 0.603 93 N N 0.615 119.307 118.700 -0.014 0.000 2.430 93 N HA 0.503 5.244 4.740 0.001 0.000 0.290 93 N C 0.173 175.659 175.510 -0.039 0.000 1.063 93 N CA -0.018 53.033 53.050 0.002 0.000 0.883 93 N CB 1.026 39.552 38.487 0.066 0.000 1.465 93 N HN 0.871 nan 8.380 nan 0.000 0.493 94 E N 1.589 121.764 120.200 -0.042 0.000 2.271 94 E HA -0.214 4.137 4.350 0.001 0.000 0.223 94 E C -0.730 175.803 176.600 -0.112 0.000 1.223 94 E CA 0.521 56.878 56.400 -0.071 0.000 0.704 94 E CB -1.053 28.596 29.700 -0.085 0.000 1.194 94 E HN 0.555 nan 8.360 nan 0.000 0.375 95 I N 0.588 121.090 120.570 -0.113 0.000 2.392 95 I HA 0.315 4.486 4.170 0.001 0.000 0.295 95 I C 0.407 176.346 176.117 -0.296 0.000 0.985 95 I CA -0.370 60.809 61.300 -0.202 0.000 1.221 95 I CB 1.830 39.730 38.000 -0.168 0.000 1.366 95 I HN 0.032 nan 8.210 nan 0.000 0.467 96 S N 6.634 122.091 115.700 -0.405 0.000 2.548 96 S HA 0.483 4.954 4.470 0.001 0.000 0.276 96 S C -2.203 172.080 174.600 -0.528 0.000 1.129 96 S CA -1.365 56.551 58.200 -0.473 0.000 0.931 96 S CB 2.001 65.040 63.200 -0.268 0.000 1.068 96 S HN 0.419 nan 8.310 nan 0.000 0.480 97 P HA 0.055 nan 4.420 nan 0.000 0.242 97 P C 0.942 178.099 177.300 -0.239 0.000 1.197 97 P CA 0.634 63.472 63.100 -0.437 0.000 0.765 97 P CB -0.057 31.399 31.700 -0.407 0.000 0.936 98 V N -5.488 114.302 119.914 -0.206 0.000 3.480 98 V HA 0.351 4.472 4.120 0.001 0.000 0.263 98 V C 0.534 176.565 176.094 -0.105 0.000 1.442 98 V CA -0.163 62.063 62.300 -0.123 0.000 1.053 98 V CB -0.695 31.072 31.823 -0.093 0.000 0.846 98 V HN -0.129 nan 8.190 nan 0.000 0.440 99 N N 2.524 121.142 118.700 -0.136 0.000 2.420 99 N HA 0.190 4.931 4.740 0.001 0.000 0.262 99 N C 1.169 176.633 175.510 -0.076 0.000 1.144 99 N CA 0.353 53.339 53.050 -0.107 0.000 0.952 99 N CB 1.467 39.875 38.487 -0.132 0.000 1.081 99 N HN 0.465 nan 8.380 nan 0.000 0.480 100 R N 2.811 123.298 120.500 -0.022 0.000 2.140 100 R HA -0.204 4.137 4.340 0.001 0.000 0.250 100 R C 1.740 178.120 176.300 0.134 0.000 1.150 100 R CA 2.221 58.351 56.100 0.051 0.000 0.966 100 R CB -0.427 29.895 30.300 0.038 0.000 0.869 100 R HN 0.667 nan 8.270 nan 0.000 0.445 101 G N -1.334 107.502 108.800 0.059 0.000 2.432 101 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 101 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 101 G C 1.088 175.970 174.900 -0.031 0.000 1.135 101 G CA 1.226 46.386 45.100 0.099 0.000 0.767 101 G HN 0.558 nan 8.290 nan 0.000 0.550 102 T N -3.304 111.092 114.554 -0.264 0.000 3.288 102 T HA 0.657 5.008 4.350 0.001 0.000 0.293 102 T C 1.859 176.154 174.700 -0.674 0.000 1.008 102 T CA 0.828 62.548 62.100 -0.633 0.000 0.929 102 T CB 0.855 69.454 68.868 -0.449 0.000 1.152 102 T HN 0.233 nan 8.240 nan 0.000 0.517 103 A N 2.445 125.007 122.820 -0.431 0.000 1.851 103 A HA -0.034 4.287 4.320 0.001 0.000 0.216 103 A C 2.084 179.486 177.584 -0.304 0.000 1.195 103 A CA 1.551 53.432 52.037 -0.261 0.000 0.622 103 A CB -1.284 17.709 19.000 -0.011 0.000 0.831 103 A HN 0.877 nan 8.150 nan 0.000 0.444 104 W N -0.478 120.733 121.300 -0.148 0.000 2.747 104 W HA 0.087 4.747 4.660 0.001 0.000 0.244 104 W C 0.989 177.363 176.519 -0.242 0.000 1.270 104 W CA 0.433 57.676 57.345 -0.171 0.000 1.333 104 W CB -1.117 28.288 29.460 -0.093 0.000 1.139 104 W HN 0.270 nan 8.180 nan 0.000 0.662 105 L N 0.681 121.491 121.223 -0.687 0.000 2.425 105 L HA 0.162 4.503 4.340 0.001 0.000 0.215 105 L C 2.885 179.527 176.870 -0.380 0.000 1.065 105 L CA 0.724 55.267 54.840 -0.495 0.000 0.842 105 L CB -0.959 40.747 42.059 -0.589 0.000 1.033 105 L HN -0.120 nan 8.230 nan 0.000 0.474 106 A N 0.138 122.718 122.820 -0.401 0.000 1.929 106 A HA -0.312 4.009 4.320 0.001 0.000 0.221 106 A C 2.110 179.668 177.584 -0.043 0.000 1.211 106 A CA 1.810 53.685 52.037 -0.270 0.000 0.657 106 A CB -0.516 18.148 19.000 -0.560 0.000 0.827 106 A HN 0.410 nan 8.150 nan 0.000 0.462 107 Q N -1.560 118.086 119.800 -0.257 0.000 2.439 107 Q HA -0.088 4.253 4.340 0.001 0.000 0.211 107 Q C 1.385 177.286 176.000 -0.165 0.000 0.978 107 Q CA 0.916 56.580 55.803 -0.230 0.000 0.897 107 Q CB -0.373 28.170 28.738 -0.325 0.000 0.956 107 Q HN 0.792 nan 8.270 nan 0.000 0.483 108 F N -1.306 118.630 119.950 -0.023 0.000 2.530 108 F HA -0.007 4.521 4.527 0.002 0.000 0.292 108 F C 2.231 177.981 175.800 -0.083 0.000 1.109 108 F CA -0.396 57.573 58.000 -0.053 0.000 1.450 108 F CB -0.906 38.059 39.000 -0.059 0.000 1.114 108 F HN -0.205 nan 8.300 nan 0.000 0.560 109 V N 0.499 120.477 119.914 0.106 0.000 2.220 109 V HA -0.327 3.794 4.120 0.001 0.000 0.250 109 V C 2.489 178.509 176.094 -0.124 0.000 1.056 109 V CA 2.048 64.346 62.300 -0.005 0.000 1.016 109 V CB -0.885 30.957 31.823 0.031 0.000 0.639 109 V HN 0.260 nan 8.190 nan 0.000 0.446 110 L N 0.977 122.089 121.223 -0.184 0.000 2.012 110 L HA -0.073 4.267 4.340 0.001 0.000 0.210 110 L C -0.069 176.637 176.870 -0.274 0.000 1.073 110 L CA 2.494 57.149 54.840 -0.309 0.000 0.748 110 L CB -2.012 39.862 42.059 -0.308 0.000 0.891 110 L HN 0.264 nan 8.230 nan 0.000 0.431 111 P HA -0.135 nan 4.420 nan 0.000 0.218 111 P C 1.492 178.721 177.300 -0.118 0.000 1.148 111 P CA 1.925 64.964 63.100 -0.102 0.000 0.822 111 P CB -0.156 31.538 31.700 -0.010 0.000 0.784 112 A N -0.940 121.811 122.820 -0.115 0.000 1.873 112 A HA -0.157 4.164 4.320 0.001 0.000 0.215 112 A C 2.189 179.672 177.584 -0.168 0.000 1.186 112 A CA 1.619 53.572 52.037 -0.139 0.000 0.616 112 A CB -1.443 17.473 19.000 -0.141 0.000 0.823 112 A HN 0.073 nan 8.150 nan 0.000 0.442 113 M N -1.008 118.456 119.600 -0.226 0.000 2.202 113 M HA -0.194 4.287 4.480 0.001 0.000 0.262 113 M C 2.376 178.528 176.300 -0.246 0.000 1.063 113 M CA 1.497 56.641 55.300 -0.259 0.000 1.097 113 M CB -0.309 32.035 32.600 -0.427 0.000 1.382 113 M HN 0.382 nan 8.290 nan 0.000 0.413 114 R N -0.082 120.220 120.500 -0.329 0.000 2.057 114 R HA -0.053 4.288 4.340 0.001 0.000 0.229 114 R C 1.967 178.316 176.300 0.081 0.000 1.136 114 R CA 1.268 57.306 56.100 -0.103 0.000 0.952 114 R CB -0.419 29.799 30.300 -0.138 0.000 0.848 114 R HN 0.400 nan 8.270 nan 0.000 0.430 115 N N 1.171 119.871 118.700 0.000 0.000 2.069 115 N HA -0.171 4.570 4.740 0.001 0.000 0.191 115 N C 1.890 177.425 175.510 0.042 0.000 1.031 115 N CA 1.378 54.438 53.050 0.017 0.000 0.852 115 N CB -0.315 38.159 38.487 -0.021 0.000 1.018 115 N HN 0.229 nan 8.380 nan 0.000 0.423 116 I N 0.202 120.789 120.570 0.028 0.000 2.286 116 I HA -0.266 3.904 4.170 0.001 0.000 0.248 116 I C 2.361 178.558 176.117 0.133 0.000 1.115 116 I CA 1.110 62.441 61.300 0.052 0.000 1.392 116 I CB -0.273 37.716 38.000 -0.018 0.000 1.065 116 I HN 0.174 nan 8.210 nan 0.000 0.418 117 H N 1.306 120.436 119.070 0.099 0.000 2.299 117 H HA -0.169 4.388 4.556 0.002 0.000 0.302 117 H C 1.833 177.216 175.328 0.092 0.000 1.078 117 H CA 1.872 58.006 56.048 0.143 0.000 1.323 117 H CB -0.178 29.767 29.762 0.304 0.000 1.381 117 H HN 0.164 nan 8.280 nan 0.000 0.498 118 D N 0.258 120.693 120.400 0.058 0.000 2.133 118 D HA -0.220 4.421 4.640 0.001 0.000 0.192 118 D C 2.172 178.432 176.300 -0.067 0.000 1.001 118 D CA 1.677 55.658 54.000 -0.033 0.000 0.844 118 D CB -0.671 40.150 40.800 0.034 0.000 0.944 118 D HN 0.560 nan 8.370 nan 0.000 0.447 119 A N 0.936 123.745 122.820 -0.018 0.000 1.873 119 A HA -0.123 4.198 4.320 0.001 0.000 0.215 119 A C 2.219 179.778 177.584 -0.041 0.000 1.186 119 A CA 0.790 52.819 52.037 -0.014 0.000 0.616 119 A CB -0.479 18.541 19.000 0.032 0.000 0.823 119 A HN 0.126 nan 8.150 nan 0.000 0.442 120 I N -0.121 120.430 120.570 -0.032 0.000 2.335 120 I HA -0.214 3.957 4.170 0.001 0.000 0.251 120 I C 2.497 178.548 176.117 -0.109 0.000 1.129 120 I CA 1.698 62.975 61.300 -0.039 0.000 1.402 120 I CB -1.159 36.855 38.000 0.025 0.000 1.069 120 I HN 0.457 nan 8.210 nan 0.000 0.424 121 R N 0.692 121.078 120.500 -0.191 0.000 2.062 121 R HA -0.104 4.237 4.340 0.001 0.000 0.229 121 R C 2.519 178.739 176.300 -0.134 0.000 1.128 121 R CA 1.573 57.545 56.100 -0.213 0.000 0.960 121 R CB 0.033 30.137 30.300 -0.326 0.000 0.855 121 R HN 0.181 nan 8.270 nan 0.000 0.432 122 S N 0.693 116.328 115.700 -0.108 0.000 2.368 122 S HA -0.208 4.263 4.470 0.001 0.000 0.226 122 S C 1.727 176.270 174.600 -0.096 0.000 1.044 122 S CA 1.601 59.751 58.200 -0.082 0.000 1.062 122 S CB -0.327 62.837 63.200 -0.060 0.000 0.931 122 S HN 0.579 nan 8.310 nan 0.000 0.440 123 A N 0.399 123.153 122.820 -0.111 0.000 2.250 123 A HA 0.442 4.763 4.320 0.001 0.000 0.208 123 A C 1.527 178.994 177.584 -0.195 0.000 1.254 123 A CA 0.753 52.697 52.037 -0.154 0.000 0.858 123 A CB -1.292 17.606 19.000 -0.170 0.000 0.820 123 A HN 0.960 nan 8.150 nan 0.000 0.484 124 G N -0.984 107.728 108.800 -0.147 0.000 2.258 124 G HA2 -0.281 3.680 3.960 0.001 0.000 0.274 124 G HA3 -0.281 3.680 3.960 0.001 0.000 0.274 124 G C 0.557 175.374 174.900 -0.139 0.000 1.021 124 G CA 0.757 45.777 45.100 -0.133 0.000 0.798 124 G HN 0.591 nan 8.290 nan 0.000 0.507 125 L N -0.217 120.925 121.223 -0.134 0.000 2.607 125 L HA 0.106 4.447 4.340 0.001 0.000 0.228 125 L C 2.796 179.682 176.870 0.026 0.000 1.123 125 L CA 0.825 55.624 54.840 -0.070 0.000 0.890 125 L CB -0.094 41.910 42.059 -0.092 0.000 1.103 125 L HN 0.617 nan 8.230 nan 0.000 0.468 126 Q N -0.138 119.657 119.800 -0.009 0.000 2.308 126 Q HA -0.257 4.083 4.340 0.001 0.000 0.209 126 Q C 0.855 176.909 176.000 0.090 0.000 0.985 126 Q CA 1.998 57.826 55.803 0.042 0.000 0.881 126 Q CB -0.298 28.426 28.738 -0.025 0.000 0.917 126 Q HN 0.344 nan 8.270 nan 0.000 0.443 127 D N 0.266 120.707 120.400 0.069 0.000 2.224 127 D HA -0.088 4.553 4.640 0.001 0.000 0.205 127 D C 1.194 177.556 176.300 0.104 0.000 0.965 127 D CA 1.055 55.102 54.000 0.079 0.000 0.852 127 D CB 0.279 41.117 40.800 0.064 0.000 0.947 127 D HN 0.384 nan 8.370 nan 0.000 0.494 128 Q N -0.806 119.079 119.800 0.142 0.000 2.369 128 Q HA 0.353 4.694 4.340 0.001 0.000 0.254 128 Q C 0.108 176.197 176.000 0.148 0.000 0.858 128 Q CA 0.233 56.133 55.803 0.161 0.000 0.961 128 Q CB 1.366 30.264 28.738 0.266 0.000 1.119 128 Q HN 0.168 nan 8.270 nan 0.000 0.538 129 I N 2.121 122.799 120.570 0.180 0.000 2.388 129 I HA 0.240 4.411 4.170 0.001 0.000 0.281 129 I C -0.530 175.693 176.117 0.177 0.000 1.046 129 I CA -0.831 60.574 61.300 0.176 0.000 1.187 129 I CB 0.722 38.851 38.000 0.215 0.000 1.351 129 I HN -0.177 nan 8.210 nan 0.000 0.472 130 K N 5.045 125.556 120.400 0.185 0.000 2.298 130 K HA 0.343 4.664 4.320 0.001 0.000 0.280 130 K C -0.283 176.473 176.600 0.261 0.000 1.032 130 K CA -0.373 56.059 56.287 0.242 0.000 0.958 130 K CB 1.889 34.582 32.500 0.320 0.000 0.978 130 K HN 0.241 nan 8.250 nan 0.000 0.472 131 V N 1.623 121.670 119.914 0.221 0.000 2.607 131 V HA 0.388 4.509 4.120 0.001 0.000 0.289 131 V C 0.717 176.907 176.094 0.161 0.000 1.053 131 V CA -0.240 62.181 62.300 0.202 0.000 0.996 131 V CB 1.363 33.339 31.823 0.255 0.000 0.995 131 V HN 0.906 nan 8.190 nan 0.000 0.476 132 S N 2.200 117.967 115.700 0.112 0.000 2.755 132 S HA 0.657 5.128 4.470 0.001 0.000 0.286 132 S C -0.927 173.678 174.600 0.007 0.000 1.207 132 S CA -0.118 58.117 58.200 0.058 0.000 0.892 132 S CB 2.078 65.284 63.200 0.011 0.000 1.240 132 S HN 0.911 nan 8.310 nan 0.000 0.525 133 T N 0.671 115.212 114.554 -0.022 0.000 2.952 133 T HA 0.706 5.057 4.350 0.001 0.000 0.305 133 T C -1.099 173.577 174.700 -0.039 0.000 1.064 133 T CA 0.074 62.153 62.100 -0.034 0.000 1.008 133 T CB 1.126 69.967 68.868 -0.044 0.000 1.078 133 T HN 1.077 nan 8.240 nan 0.000 0.459 134 A N 4.645 127.447 122.820 -0.030 0.000 2.289 134 A HA 0.760 5.080 4.320 0.001 0.000 0.298 134 A C 0.058 177.633 177.584 -0.015 0.000 1.208 134 A CA -0.682 51.338 52.037 -0.028 0.000 0.845 134 A CB -0.274 18.718 19.000 -0.013 0.000 1.125 134 A HN 0.966 nan 8.150 nan 0.000 0.517 135 I N 0.034 120.596 120.570 -0.014 0.000 2.603 135 I HA 0.751 4.922 4.170 0.001 0.000 0.300 135 I C -0.723 175.390 176.117 -0.006 0.000 1.017 135 I CA -0.962 60.335 61.300 -0.005 0.000 1.098 135 I CB 2.205 40.213 38.000 0.012 0.000 1.279 135 I HN 0.592 nan 8.210 nan 0.000 0.437 136 D N 5.049 125.440 120.400 -0.014 0.000 2.229 136 D HA 0.277 4.918 4.640 0.001 0.000 0.249 136 D C 0.195 176.495 176.300 -0.001 0.000 1.027 136 D CA -0.701 53.294 54.000 -0.009 0.000 0.923 136 D CB 1.789 42.566 40.800 -0.039 0.000 1.174 136 D HN 0.713 nan 8.370 nan 0.000 0.443 137 L N 1.312 122.537 121.223 0.003 0.000 2.693 137 L HA 0.025 4.365 4.340 0.001 0.000 0.242 137 L C 1.823 178.689 176.870 -0.007 0.000 1.157 137 L CA 0.410 55.252 54.840 0.003 0.000 0.929 137 L CB -0.896 41.150 42.059 -0.022 0.000 1.103 137 L HN 0.645 nan 8.230 nan 0.000 0.430 138 T N -3.352 111.190 114.554 -0.019 0.000 2.867 138 T HA -0.142 4.208 4.350 0.001 0.000 0.268 138 T C 1.786 176.487 174.700 0.002 0.000 1.057 138 T CA 0.643 62.723 62.100 -0.033 0.000 1.136 138 T CB -0.265 68.568 68.868 -0.059 0.000 0.874 138 T HN 0.300 nan 8.240 nan 0.000 0.466 139 L N 0.959 122.206 121.223 0.041 0.000 2.189 139 L HA 0.005 4.346 4.340 0.001 0.000 0.214 139 L C 0.891 177.911 176.870 0.251 0.000 1.097 139 L CA 0.514 55.426 54.840 0.119 0.000 0.764 139 L CB -0.665 41.473 42.059 0.130 0.000 0.900 139 L HN 0.216 nan 8.230 nan 0.000 0.436 140 V N 0.635 120.643 119.914 0.156 0.000 2.427 140 V HA 0.127 4.247 4.120 0.001 0.000 0.268 140 V C 1.264 177.332 176.094 -0.042 0.000 1.046 140 V CA 0.446 62.752 62.300 0.010 0.000 0.970 140 V CB 1.032 32.783 31.823 -0.120 0.000 1.001 140 V HN 0.298 nan 8.190 nan 0.000 0.476 141 G N 4.054 112.829 108.800 -0.041 0.000 2.986 141 G HA2 0.070 4.031 3.960 0.001 0.000 0.213 141 G HA3 0.070 4.031 3.960 0.001 0.000 0.213 141 G C 0.361 175.200 174.900 -0.103 0.000 1.156 141 G CA -0.035 45.031 45.100 -0.057 0.000 0.763 141 G HN 0.605 nan 8.290 nan 0.000 0.547 142 N N -0.707 117.907 118.700 -0.142 0.000 2.478 142 N HA 0.356 5.097 4.740 0.001 0.000 0.291 142 N C 0.200 175.579 175.510 -0.220 0.000 1.090 142 N CA -0.213 52.738 53.050 -0.166 0.000 0.911 142 N CB 1.811 40.237 38.487 -0.101 0.000 1.546 142 N HN -0.073 nan 8.380 nan 0.000 0.500 143 S N 0.606 116.105 115.700 -0.336 0.000 2.787 143 S HA 0.267 4.738 4.470 0.001 0.000 0.255 143 S C -0.725 173.760 174.600 -0.192 0.000 1.051 143 S CA -0.121 57.886 58.200 -0.322 0.000 1.124 143 S CB 0.083 63.055 63.200 -0.381 0.000 1.104 143 S HN 0.371 nan 8.310 nan 0.000 0.623 144 Y N 4.051 124.324 120.300 -0.044 0.000 2.356 144 Y HA 0.661 5.211 4.550 0.001 0.000 0.334 144 Y C -2.098 173.793 175.900 -0.015 0.000 0.958 144 Y CA -3.366 54.716 58.100 -0.031 0.000 1.196 144 Y CB 0.344 38.794 38.460 -0.017 0.000 1.137 144 Y HN 0.133 nan 8.280 nan 0.000 0.485 145 P HA 0.332 nan 4.420 nan 0.000 0.279 145 P C -2.381 174.956 177.300 0.062 0.000 1.282 145 P CA -1.698 61.479 63.100 0.129 0.000 0.788 145 P CB 1.394 33.164 31.700 0.117 0.000 1.139 146 P HA -0.148 nan 4.420 nan 0.000 0.216 146 P C 1.833 179.142 177.300 0.015 0.000 1.153 146 P CA 1.930 64.977 63.100 -0.088 0.000 0.848 146 P CB -0.335 31.149 31.700 -0.360 0.000 0.787 147 S N -0.577 115.179 115.700 0.093 0.000 2.465 147 S HA -0.092 4.379 4.470 0.001 0.000 0.241 147 S C 1.726 176.353 174.600 0.046 0.000 1.000 147 S CA 1.094 59.351 58.200 0.095 0.000 0.964 147 S CB -1.176 62.098 63.200 0.124 0.000 0.763 147 S HN 0.109 nan 8.310 nan 0.000 0.512 148 A N 0.975 123.810 122.820 0.026 0.000 2.415 148 A HA 0.606 4.927 4.320 0.001 0.000 0.248 148 A C 1.091 178.647 177.584 -0.047 0.000 1.299 148 A CA -0.006 52.031 52.037 0.001 0.000 0.899 148 A CB -0.842 18.168 19.000 0.016 0.000 0.997 148 A HN 0.604 nan 8.150 nan 0.000 0.506 149 G N 0.042 108.798 108.800 -0.074 0.000 2.305 149 G HA2 0.498 4.458 3.960 0.001 0.000 0.243 149 G HA3 0.498 4.458 3.960 0.001 0.000 0.243 149 G C -0.055 174.726 174.900 -0.198 0.000 1.288 149 G CA 0.662 45.669 45.100 -0.155 0.000 0.901 149 G HN 1.118 nan 8.290 nan 0.000 0.516 150 A N 2.207 124.882 122.820 -0.241 0.000 2.574 150 A HA 0.715 5.036 4.320 0.001 0.000 0.297 150 A C -0.863 176.573 177.584 -0.247 0.000 1.062 150 A CA -0.792 51.108 52.037 -0.228 0.000 0.686 150 A CB 1.055 20.005 19.000 -0.084 0.000 1.285 150 A HN 0.523 nan 8.150 nan 0.000 0.403 151 F N 1.334 121.272 119.950 -0.019 0.000 2.410 151 F HA 0.383 4.910 4.527 0.001 0.000 0.334 151 F C 1.484 177.271 175.800 -0.022 0.000 1.134 151 F CA 0.197 58.184 58.000 -0.021 0.000 1.227 151 F CB 0.725 39.721 39.000 -0.006 0.000 1.194 151 F HN 0.542 nan 8.300 nan 0.000 0.571 152 R N 2.261 122.877 120.500 0.193 0.000 2.504 152 R HA -0.097 4.244 4.340 0.001 0.000 0.291 152 R C 0.779 177.130 176.300 0.085 0.000 0.974 152 R CA -0.009 56.143 56.100 0.086 0.000 1.077 152 R CB 0.123 30.453 30.300 0.049 0.000 0.926 152 R HN 0.629 nan 8.270 nan 0.000 0.407 153 D N 2.368 122.800 120.400 0.054 0.000 2.203 153 D HA -0.179 4.462 4.640 0.001 0.000 0.199 153 D C 0.781 177.100 176.300 0.032 0.000 0.997 153 D CA 1.626 55.653 54.000 0.046 0.000 0.863 153 D CB -0.056 40.761 40.800 0.028 0.000 0.928 153 D HN 0.631 nan 8.370 nan 0.000 0.458 154 D N -0.374 120.037 120.400 0.017 0.000 2.400 154 D HA -0.043 4.598 4.640 0.001 0.000 0.243 154 D C 1.228 177.524 176.300 -0.006 0.000 1.184 154 D CA -0.023 53.977 54.000 0.001 0.000 0.853 154 D CB -0.124 40.667 40.800 -0.014 0.000 0.944 154 D HN 0.218 nan 8.370 nan 0.000 0.501 155 V N -4.575 115.346 119.914 0.012 0.000 3.432 155 V HA 0.325 4.446 4.120 0.001 0.000 0.290 155 V C 1.685 177.789 176.094 0.016 0.000 1.591 155 V CA -0.551 61.756 62.300 0.012 0.000 1.069 155 V CB 0.321 32.139 31.823 -0.008 0.000 0.892 155 V HN -0.054 nan 8.190 nan 0.000 0.436 156 R N 1.513 122.020 120.500 0.012 0.000 2.081 156 R HA 0.024 4.365 4.340 0.001 0.000 0.235 156 R C 2.306 178.593 176.300 -0.022 0.000 1.131 156 R CA 1.732 57.827 56.100 -0.008 0.000 0.960 156 R CB -1.149 29.168 30.300 0.027 0.000 0.856 156 R HN 0.612 nan 8.270 nan 0.000 0.436 157 S N 0.630 116.331 115.700 0.002 0.000 2.383 157 S HA -0.171 4.300 4.470 0.001 0.000 0.229 157 S C 1.671 176.269 174.600 -0.004 0.000 1.030 157 S CA 1.264 59.462 58.200 -0.004 0.000 1.002 157 S CB -0.359 62.844 63.200 0.006 0.000 0.829 157 S HN 0.395 nan 8.310 nan 0.000 0.467 158 Y N 1.995 122.229 120.300 -0.111 0.000 2.133 158 Y HA -0.007 4.543 4.550 0.001 0.000 0.287 158 Y C 1.898 177.703 175.900 -0.158 0.000 1.134 158 Y CA 1.244 59.263 58.100 -0.135 0.000 1.133 158 Y CB -0.535 37.836 38.460 -0.148 0.000 0.987 158 Y HN 0.113 nan 8.280 nan 0.000 0.502 159 L N 0.121 121.203 121.223 -0.235 0.000 2.005 159 L HA -0.258 4.083 4.340 0.001 0.000 0.207 159 L C 2.213 178.908 176.870 -0.291 0.000 1.072 159 L CA 1.386 55.995 54.840 -0.384 0.000 0.744 159 L CB -0.831 40.938 42.059 -0.484 0.000 0.895 159 L HN 0.264 nan 8.230 nan 0.000 0.433 160 N N 0.011 118.601 118.700 -0.183 0.000 2.073 160 N HA -0.214 4.527 4.740 0.001 0.000 0.199 160 N C -0.702 174.748 175.510 -0.101 0.000 1.023 160 N CA 1.937 54.924 53.050 -0.105 0.000 0.880 160 N CB -1.965 36.488 38.487 -0.057 0.000 1.052 160 N HN 0.245 nan 8.380 nan 0.000 0.449 161 P HA -0.067 nan 4.420 nan 0.000 0.215 161 P C 1.616 178.859 177.300 -0.094 0.000 1.153 161 P CA 0.984 64.022 63.100 -0.103 0.000 0.853 161 P CB 0.004 31.618 31.700 -0.142 0.000 0.788 162 I N -1.246 119.209 120.570 -0.192 0.000 2.202 162 I HA -0.194 3.977 4.170 0.001 0.000 0.242 162 I C 2.123 178.215 176.117 -0.042 0.000 1.091 162 I CA 1.145 62.348 61.300 -0.162 0.000 1.368 162 I CB -0.627 37.177 38.000 -0.327 0.000 1.058 162 I HN -0.122 nan 8.210 nan 0.000 0.410 163 I N 0.794 121.313 120.570 -0.084 0.000 2.208 163 I HA -0.271 3.900 4.170 0.001 0.000 0.245 163 I C 2.646 178.767 176.117 0.007 0.000 1.097 163 I CA 1.667 62.949 61.300 -0.031 0.000 1.363 163 I CB -1.252 36.730 38.000 -0.030 0.000 1.051 163 I HN 0.300 nan 8.210 nan 0.000 0.413 164 R N -0.200 120.306 120.500 0.010 0.000 2.092 164 R HA -0.179 4.162 4.340 0.001 0.000 0.231 164 R C 2.345 178.667 176.300 0.036 0.000 1.119 164 R CA 1.265 57.377 56.100 0.020 0.000 0.970 164 R CB -0.544 29.768 30.300 0.019 0.000 0.864 164 R HN 0.238 nan 8.270 nan 0.000 0.440 165 F N 1.831 121.727 119.950 -0.090 0.000 2.069 165 F HA -0.193 4.334 4.527 0.001 0.000 0.298 165 F C 1.984 177.715 175.800 -0.115 0.000 1.113 165 F CA 1.500 59.437 58.000 -0.106 0.000 1.214 165 F CB -0.318 38.606 39.000 -0.127 0.000 0.978 165 F HN -0.115 nan 8.300 nan 0.000 0.474 166 L N -0.555 120.657 121.223 -0.019 0.000 2.042 166 L HA -0.259 4.082 4.340 0.001 0.000 0.210 166 L C 2.494 179.279 176.870 -0.142 0.000 1.076 166 L CA 1.493 56.271 54.840 -0.104 0.000 0.749 166 L CB -1.071 40.992 42.059 0.008 0.000 0.893 166 L HN 0.091 nan 8.230 nan 0.000 0.432 167 S N -0.169 115.478 115.700 -0.088 0.000 2.382 167 S HA -0.176 4.295 4.470 0.001 0.000 0.228 167 S C 2.188 176.728 174.600 -0.100 0.000 1.027 167 S CA 1.625 59.786 58.200 -0.065 0.000 0.991 167 S CB -0.284 62.898 63.200 -0.030 0.000 0.823 167 S HN 0.640 nan 8.310 nan 0.000 0.469 168 S N 2.295 117.899 115.700 -0.160 0.000 2.414 168 S HA 0.063 4.534 4.470 0.001 0.000 0.227 168 S C 1.667 176.145 174.600 -0.204 0.000 1.022 168 S CA 0.655 58.758 58.200 -0.161 0.000 0.958 168 S CB -0.776 62.330 63.200 -0.158 0.000 0.797 168 S HN 0.736 nan 8.310 nan 0.000 0.493 169 I N -1.535 118.822 120.570 -0.355 0.000 3.810 169 I HA 0.400 4.570 4.170 0.001 0.000 0.322 169 I C 0.238 176.264 176.117 -0.153 0.000 1.288 169 I CA -0.609 60.499 61.300 -0.322 0.000 1.143 169 I CB -0.525 37.023 38.000 -0.754 0.000 1.012 169 I HN -0.008 nan 8.210 nan 0.000 0.423 170 R N 1.045 121.478 120.500 -0.112 0.000 3.322 170 R HA -0.153 4.188 4.340 0.001 0.000 0.253 170 R C -0.166 176.132 176.300 -0.003 0.000 0.987 170 R CA 0.593 56.671 56.100 -0.037 0.000 0.666 170 R CB -1.938 28.361 30.300 -0.002 0.000 1.072 170 R HN 0.557 nan 8.270 nan 0.000 0.447 171 S N 0.355 116.035 115.700 -0.033 0.000 2.475 171 S HA 0.541 5.012 4.470 0.001 0.000 0.298 171 S C -1.853 172.766 174.600 0.033 0.000 1.119 171 S CA -1.571 56.644 58.200 0.026 0.000 1.085 171 S CB 1.407 64.603 63.200 -0.008 0.000 1.028 171 S HN 0.115 nan 8.310 nan 0.000 0.489 172 P HA 0.257 nan 4.420 nan 0.000 0.275 172 P C -1.080 176.201 177.300 -0.032 0.000 1.266 172 P CA -0.653 62.455 63.100 0.015 0.000 0.793 172 P CB 0.546 32.240 31.700 -0.010 0.000 1.074 173 L N 0.516 121.727 121.223 -0.021 0.000 2.329 173 L HA 0.444 4.785 4.340 0.001 0.000 0.279 173 L C -1.019 175.806 176.870 -0.075 0.000 1.014 173 L CA -0.730 54.091 54.840 -0.032 0.000 0.814 173 L CB 0.788 42.857 42.059 0.016 0.000 1.257 173 L HN 0.101 nan 8.230 nan 0.000 0.424 174 L N 5.076 126.241 121.223 -0.097 0.000 2.307 174 L HA 0.873 5.214 4.340 0.001 0.000 0.284 174 L C -0.177 176.656 176.870 -0.061 0.000 1.023 174 L CA -0.031 54.743 54.840 -0.110 0.000 0.810 174 L CB 1.445 43.409 42.059 -0.158 0.000 1.231 174 L HN 0.790 nan 8.230 nan 0.000 0.423 175 A N 2.699 125.488 122.820 -0.052 0.000 2.475 175 A HA 0.778 5.099 4.320 0.001 0.000 0.301 175 A C -1.070 176.491 177.584 -0.039 0.000 1.059 175 A CA -0.797 51.215 52.037 -0.041 0.000 0.710 175 A CB 1.148 20.115 19.000 -0.056 0.000 1.288 175 A HN 0.594 nan 8.150 nan 0.000 0.408 176 N N 1.576 120.260 118.700 -0.027 0.000 2.426 176 N HA 0.463 5.204 4.740 0.001 0.000 0.257 176 N C -0.970 174.504 175.510 -0.060 0.000 1.002 176 N CA 0.105 53.130 53.050 -0.042 0.000 0.942 176 N CB 1.016 39.527 38.487 0.040 0.000 1.112 176 N HN 0.565 nan 8.380 nan 0.000 0.499 177 I N 2.081 122.545 120.570 -0.177 0.000 2.404 177 I HA 0.299 4.470 4.170 0.001 0.000 0.293 177 I C -0.793 175.181 176.117 -0.239 0.000 0.992 177 I CA -0.772 60.450 61.300 -0.131 0.000 1.149 177 I CB 0.956 38.864 38.000 -0.154 0.000 1.315 177 I HN 0.318 nan 8.210 nan 0.000 0.446 178 Y N 6.354 126.749 120.300 0.159 0.000 2.628 178 Y HA 0.289 4.840 4.550 0.001 0.000 0.354 178 Y C -1.974 173.990 175.900 0.108 0.000 1.061 178 Y CA -1.626 56.601 58.100 0.210 0.000 1.251 178 Y CB 0.943 39.643 38.460 0.399 0.000 1.098 178 Y HN 0.419 nan 8.280 nan 0.000 0.626 179 P HA -0.294 nan 4.420 nan 0.000 0.216 179 P C 1.648 178.926 177.300 -0.036 0.000 1.157 179 P CA 1.615 64.767 63.100 0.088 0.000 0.880 179 P CB 0.057 31.837 31.700 0.133 0.000 0.791 180 Y N -0.189 119.811 120.300 -0.500 0.000 2.030 180 Y HA -0.310 4.241 4.550 0.002 0.000 0.272 180 Y C 2.000 177.545 175.900 -0.591 0.000 1.185 180 Y CA 1.714 59.116 58.100 -1.164 0.000 1.120 180 Y CB -1.395 35.906 38.460 -1.932 0.000 0.955 180 Y HN -0.148 nan 8.280 nan 0.000 0.495 181 F N 0.143 119.774 119.950 -0.531 0.000 2.171 181 F HA -0.188 4.340 4.527 0.001 0.000 0.300 181 F C 2.520 178.134 175.800 -0.310 0.000 1.090 181 F CA 1.886 59.562 58.000 -0.539 0.000 1.293 181 F CB -1.288 37.573 39.000 -0.232 0.000 1.013 181 F HN 0.023 nan 8.300 nan 0.000 0.486 182 T N -0.872 113.696 114.554 0.022 0.000 2.684 182 T HA -0.292 4.059 4.350 0.001 0.000 0.267 182 T C 1.725 176.451 174.700 0.045 0.000 1.036 182 T CA 1.821 63.955 62.100 0.056 0.000 1.148 182 T CB -0.765 68.161 68.868 0.097 0.000 0.863 182 T HN 0.373 nan 8.240 nan 0.000 0.436 183 Y N 2.017 122.268 120.300 -0.082 0.000 2.242 183 Y HA 0.119 4.670 4.550 0.001 0.000 0.291 183 Y C 2.459 178.345 175.900 -0.024 0.000 1.137 183 Y CA 0.616 58.705 58.100 -0.019 0.000 1.181 183 Y CB -0.722 37.755 38.460 0.028 0.000 0.989 183 Y HN 0.166 nan 8.280 nan 0.000 0.527 184 A N -0.003 122.562 122.820 -0.425 0.000 2.015 184 A HA -0.027 4.294 4.320 0.001 0.000 0.219 184 A C 2.396 179.909 177.584 -0.118 0.000 1.163 184 A CA 1.527 53.353 52.037 -0.351 0.000 0.646 184 A CB -1.490 17.123 19.000 -0.645 0.000 0.806 184 A HN 0.593 nan 8.150 nan 0.000 0.448 185 G N -1.125 107.596 108.800 -0.131 0.000 2.411 185 G HA2 -0.076 3.885 3.960 0.001 0.000 0.213 185 G HA3 -0.076 3.885 3.960 0.001 0.000 0.213 185 G C 0.843 175.697 174.900 -0.076 0.000 1.166 185 G CA 0.458 45.516 45.100 -0.071 0.000 0.802 185 G HN 0.438 nan 8.290 nan 0.000 0.533 186 N N 0.532 119.188 118.700 -0.074 0.000 2.886 186 N HA 0.221 4.962 4.740 0.001 0.000 0.285 186 N C -1.830 173.640 175.510 -0.068 0.000 1.706 186 N CA -1.343 51.681 53.050 -0.043 0.000 0.904 186 N CB 1.788 40.293 38.487 0.031 0.000 1.224 186 N HN 0.082 nan 8.380 nan 0.000 0.488 187 P HA -0.135 nan 4.420 nan 0.000 0.225 187 P C 1.261 178.607 177.300 0.076 0.000 1.148 187 P CA 0.656 63.655 63.100 -0.169 0.000 0.779 187 P CB 0.607 32.241 31.700 -0.110 0.000 0.780 188 R N 0.725 121.241 120.500 0.026 0.000 2.062 188 R HA -0.072 4.269 4.340 0.001 0.000 0.226 188 R C 1.128 177.458 176.300 0.049 0.000 1.125 188 R CA 1.617 57.740 56.100 0.038 0.000 0.966 188 R CB -0.307 29.994 30.300 0.001 0.000 0.861 188 R HN 0.005 nan 8.270 nan 0.000 0.433 189 D N -0.087 120.337 120.400 0.040 0.000 2.354 189 D HA 0.102 4.742 4.640 0.001 0.000 0.209 189 D C 0.063 176.390 176.300 0.045 0.000 1.015 189 D CA 0.360 54.370 54.000 0.015 0.000 0.867 189 D CB 0.573 41.361 40.800 -0.019 0.000 0.933 189 D HN 0.122 nan 8.370 nan 0.000 0.520 190 I N 1.731 122.394 120.570 0.155 0.000 2.382 190 I HA 0.130 4.301 4.170 0.001 0.000 0.286 190 I C 0.470 176.816 176.117 0.381 0.000 1.002 190 I CA -0.978 60.494 61.300 0.286 0.000 1.135 190 I CB 1.208 39.437 38.000 0.382 0.000 1.288 190 I HN -0.211 nan 8.210 nan 0.000 0.448 191 S N 5.361 121.220 115.700 0.265 0.000 2.580 191 S HA 0.215 4.686 4.470 0.001 0.000 0.274 191 S C 1.061 175.709 174.600 0.081 0.000 1.329 191 S CA -0.599 57.725 58.200 0.206 0.000 1.036 191 S CB 1.691 64.955 63.200 0.106 0.000 0.919 191 S HN 0.531 nan 8.310 nan 0.000 0.515 192 L N 2.749 123.918 121.223 -0.090 0.000 2.042 192 L HA 0.106 4.447 4.340 0.001 0.000 0.210 192 L C -1.124 175.582 176.870 -0.273 0.000 1.076 192 L CA 1.731 56.267 54.840 -0.506 0.000 0.749 192 L CB -1.871 39.980 42.059 -0.348 0.000 0.893 192 L HN 0.544 nan 8.230 nan 0.000 0.432 193 P HA -0.235 nan 4.420 nan 0.000 0.215 193 P C 1.401 178.687 177.300 -0.022 0.000 1.157 193 P CA 1.414 64.477 63.100 -0.062 0.000 0.868 193 P CB -0.369 31.328 31.700 -0.005 0.000 0.788 194 Y N 0.667 120.909 120.300 -0.098 0.000 2.298 194 Y HA -0.211 4.340 4.550 0.001 0.000 0.287 194 Y C 2.130 177.947 175.900 -0.139 0.000 1.164 194 Y CA 1.254 59.303 58.100 -0.085 0.000 1.229 194 Y CB -0.975 37.461 38.460 -0.039 0.000 0.977 194 Y HN -0.115 nan 8.280 nan 0.000 0.538 195 A N -0.729 121.970 122.820 -0.202 0.000 1.984 195 A HA 0.115 4.436 4.320 0.001 0.000 0.214 195 A C 1.763 179.176 177.584 -0.285 0.000 1.173 195 A CA 0.747 52.633 52.037 -0.253 0.000 0.673 195 A CB -0.588 18.373 19.000 -0.064 0.000 0.830 195 A HN 0.382 nan 8.150 nan 0.000 0.453 196 L N -1.119 119.944 121.223 -0.267 0.000 2.688 196 L HA 0.234 4.575 4.340 0.001 0.000 0.234 196 L C -0.191 176.661 176.870 -0.030 0.000 1.192 196 L CA -0.206 54.521 54.840 -0.187 0.000 0.984 196 L CB -0.495 41.389 42.059 -0.292 0.000 1.232 196 L HN 0.349 nan 8.230 nan 0.000 0.465 197 F N -0.617 119.270 119.950 -0.106 0.000 3.048 197 F HA -0.279 4.249 4.527 0.002 0.000 0.287 197 F C 1.251 177.002 175.800 -0.082 0.000 0.796 197 F CA 1.241 59.171 58.000 -0.117 0.000 1.111 197 F CB -2.361 36.527 39.000 -0.187 0.000 1.320 197 F HN 0.293 nan 8.300 nan 0.000 0.430 198 T N -3.936 110.646 114.554 0.046 0.000 3.275 198 T HA 0.442 4.793 4.350 0.001 0.000 0.265 198 T C 0.192 174.908 174.700 0.025 0.000 0.978 198 T CA 0.209 62.322 62.100 0.021 0.000 0.923 198 T CB 0.714 69.566 68.868 -0.026 0.000 1.126 198 T HN 0.241 nan 8.240 nan 0.000 0.538 199 S N 2.913 118.646 115.700 0.056 0.000 2.499 199 S HA 0.438 4.908 4.470 0.001 0.000 0.279 199 S C -1.041 173.590 174.600 0.052 0.000 1.219 199 S CA -1.448 56.790 58.200 0.064 0.000 1.062 199 S CB 1.073 64.343 63.200 0.116 0.000 0.978 199 S HN 0.334 nan 8.310 nan 0.000 0.489 200 P HA 0.114 nan 4.420 nan 0.000 0.245 200 P C -0.198 177.123 177.300 0.034 0.000 1.212 200 P CA 0.099 63.218 63.100 0.031 0.000 0.774 200 P CB 0.034 31.748 31.700 0.024 0.000 0.999 201 S N -1.265 114.454 115.700 0.033 0.000 2.643 201 S HA 0.410 4.880 4.470 0.001 0.000 0.270 201 S C -0.472 174.123 174.600 -0.008 0.000 1.166 201 S CA -0.844 57.372 58.200 0.027 0.000 0.815 201 S CB 1.525 64.750 63.200 0.041 0.000 1.139 201 S HN -0.015 nan 8.310 nan 0.000 0.472 202 V N 0.345 120.217 119.914 -0.069 0.000 2.637 202 V HA 0.532 4.653 4.120 0.001 0.000 0.296 202 V C 0.605 176.594 176.094 -0.175 0.000 1.046 202 V CA -0.105 62.068 62.300 -0.213 0.000 1.066 202 V CB 0.766 32.202 31.823 -0.644 0.000 0.968 202 V HN 0.807 nan 8.190 nan 0.000 0.483 203 V N 4.178 123.992 119.914 -0.166 0.000 3.471 203 V HA 0.194 4.315 4.120 0.001 0.000 0.258 203 V C 0.561 176.506 176.094 -0.249 0.000 1.192 203 V CA 0.804 62.947 62.300 -0.262 0.000 1.116 203 V CB 0.736 32.205 31.823 -0.590 0.000 0.792 203 V HN 0.772 nan 8.190 nan 0.000 0.459 204 V N -1.125 118.680 119.914 -0.182 0.000 2.655 204 V HA 0.361 4.481 4.120 0.001 0.000 0.301 204 V C -1.716 174.347 176.094 -0.051 0.000 1.082 204 V CA -0.922 61.342 62.300 -0.060 0.000 0.899 204 V CB 1.932 33.765 31.823 0.016 0.000 1.014 204 V HN 0.429 nan 8.190 nan 0.000 0.429 205 W N 3.107 124.473 121.300 0.111 0.000 2.283 205 W HA 0.519 5.180 4.660 0.001 0.000 0.317 205 W C -0.041 176.556 176.519 0.131 0.000 1.042 205 W CA -0.146 57.262 57.345 0.105 0.000 1.348 205 W CB 1.189 30.680 29.460 0.052 0.000 1.216 205 W HN 0.568 nan 8.180 nan 0.000 0.404 206 D N 3.415 124.067 120.400 0.420 0.000 2.477 206 D HA 0.406 5.046 4.640 0.001 0.000 0.239 206 D C 0.888 177.364 176.300 0.293 0.000 1.102 206 D CA 0.850 55.059 54.000 0.349 0.000 0.901 206 D CB 0.129 41.212 40.800 0.472 0.000 1.026 206 D HN 0.558 nan 8.370 nan 0.000 0.515 207 G N 3.394 112.337 108.800 0.239 0.000 2.556 207 G HA2 -0.339 3.622 3.960 0.001 0.000 0.283 207 G HA3 -0.339 3.622 3.960 0.001 0.000 0.283 207 G C 0.760 175.782 174.900 0.203 0.000 1.177 207 G CA 0.022 45.224 45.100 0.170 0.000 0.978 207 G HN 0.469 nan 8.290 nan 0.000 0.554 208 Q N 1.359 121.252 119.800 0.155 0.000 2.444 208 Q HA 0.092 4.433 4.340 0.001 0.000 0.206 208 Q C 1.178 177.329 176.000 0.253 0.000 0.948 208 Q CA 0.707 56.609 55.803 0.165 0.000 0.946 208 Q CB 0.124 28.916 28.738 0.089 0.000 1.027 208 Q HN 0.553 nan 8.270 nan 0.000 0.513 209 R N -0.393 120.234 120.500 0.211 0.000 2.255 209 R HA 0.533 4.874 4.340 0.001 0.000 0.326 209 R C 0.196 176.418 176.300 -0.130 0.000 0.986 209 R CA -0.275 55.810 56.100 -0.026 0.000 0.847 209 R CB 1.288 31.447 30.300 -0.235 0.000 1.111 209 R HN -0.080 nan 8.270 nan 0.000 0.452 210 G N 2.834 111.312 108.800 -0.537 0.000 2.415 210 G HA2 0.290 4.250 3.960 0.001 0.000 0.317 210 G HA3 0.290 4.250 3.960 0.001 0.000 0.317 210 G C -1.051 173.421 174.900 -0.713 0.000 1.152 210 G CA -0.346 43.976 45.100 -1.296 0.000 0.956 210 G HN 0.440 nan 8.290 nan 0.000 0.458 211 Y N 1.587 121.680 120.300 -0.345 0.000 2.365 211 Y HA 0.263 4.813 4.550 0.001 0.000 0.340 211 Y C 1.526 177.433 175.900 0.013 0.000 1.016 211 Y CA -0.153 57.900 58.100 -0.078 0.000 1.196 211 Y CB 2.121 40.609 38.460 0.046 0.000 1.167 211 Y HN 0.496 nan 8.280 nan 0.000 0.509 212 K N 1.838 122.373 120.400 0.224 0.000 2.354 212 K HA 0.087 4.408 4.320 0.001 0.000 0.194 212 K C -0.552 176.209 176.600 0.269 0.000 1.038 212 K CA 0.248 56.661 56.287 0.211 0.000 1.052 212 K CB 0.301 32.876 32.500 0.124 0.000 0.861 212 K HN 0.786 nan 8.250 nan 0.000 0.535 213 N N -1.007 117.777 118.700 0.140 0.000 2.308 213 N HA 0.035 4.776 4.740 0.001 0.000 0.283 213 N C 0.100 175.214 175.510 -0.660 0.000 1.105 213 N CA -0.615 52.227 53.050 -0.347 0.000 0.840 213 N CB 0.947 39.264 38.487 -0.284 0.000 1.633 213 N HN -0.259 nan 8.380 nan 0.000 0.476 214 L N 0.902 121.413 121.223 -1.186 0.000 2.081 214 L HA 0.055 4.396 4.340 0.001 0.000 0.212 214 L C 1.512 178.219 176.870 -0.272 0.000 1.080 214 L CA 1.645 56.032 54.840 -0.755 0.000 0.754 214 L CB -0.868 40.866 42.059 -0.542 0.000 0.893 214 L HN 0.754 nan 8.230 nan 0.000 0.433 215 F N 0.741 120.464 119.950 -0.377 0.000 2.011 215 F HA -0.320 4.209 4.527 0.002 0.000 0.296 215 F C 2.331 178.114 175.800 -0.028 0.000 1.144 215 F CA 2.364 60.286 58.000 -0.131 0.000 1.185 215 F CB -0.647 38.320 39.000 -0.056 0.000 0.961 215 F HN 0.221 nan 8.300 nan 0.000 0.485 216 D N 0.537 121.080 120.400 0.238 0.000 2.116 216 D HA -0.244 4.396 4.640 0.001 0.000 0.193 216 D C 2.325 178.683 176.300 0.096 0.000 0.998 216 D CA 1.740 55.907 54.000 0.278 0.000 0.836 216 D CB -0.974 40.129 40.800 0.505 0.000 0.951 216 D HN 0.420 nan 8.370 nan 0.000 0.449 217 A N 0.404 123.190 122.820 -0.057 0.000 1.978 217 A HA -0.192 4.129 4.320 0.001 0.000 0.220 217 A C 2.369 179.804 177.584 -0.247 0.000 1.170 217 A CA 2.240 54.046 52.037 -0.386 0.000 0.636 217 A CB -0.768 18.114 19.000 -0.195 0.000 0.810 217 A HN 0.263 nan 8.150 nan 0.000 0.448 218 T N -0.141 114.300 114.554 -0.188 0.000 2.706 218 T HA -0.070 4.281 4.350 0.001 0.000 0.255 218 T C 1.849 176.399 174.700 -0.252 0.000 1.048 218 T CA 1.255 63.235 62.100 -0.201 0.000 1.153 218 T CB -0.509 68.236 68.868 -0.205 0.000 0.865 218 T HN 0.298 nan 8.240 nan 0.000 0.414 219 L N 2.012 123.029 121.223 -0.342 0.000 2.051 219 L HA -0.167 4.174 4.340 0.001 0.000 0.214 219 L C 1.685 178.383 176.870 -0.287 0.000 1.076 219 L CA 1.970 56.573 54.840 -0.395 0.000 0.758 219 L CB -0.957 40.839 42.059 -0.438 0.000 0.890 219 L HN 0.108 nan 8.230 nan 0.000 0.433 220 D N -0.677 119.694 120.400 -0.049 0.000 2.224 220 D HA -0.038 4.603 4.640 0.001 0.000 0.205 220 D C 2.184 178.494 176.300 0.018 0.000 0.965 220 D CA 1.159 55.239 54.000 0.134 0.000 0.852 220 D CB -0.005 40.982 40.800 0.311 0.000 0.947 220 D HN 0.514 nan 8.370 nan 0.000 0.494 221 A N 0.493 123.248 122.820 -0.109 0.000 1.930 221 A HA -0.125 4.195 4.320 0.001 0.000 0.217 221 A C 2.069 179.543 177.584 -0.183 0.000 1.175 221 A CA 0.823 52.778 52.037 -0.137 0.000 0.627 221 A CB -0.564 18.330 19.000 -0.177 0.000 0.815 221 A HN 0.267 nan 8.150 nan 0.000 0.443 222 L N -1.635 119.449 121.223 -0.232 0.000 2.083 222 L HA -0.106 4.235 4.340 0.001 0.000 0.209 222 L C 2.185 178.947 176.870 -0.180 0.000 1.083 222 L CA 1.828 56.500 54.840 -0.280 0.000 0.752 222 L CB -0.925 40.948 42.059 -0.309 0.000 0.899 222 L HN 0.432 nan 8.230 nan 0.000 0.433 223 Y N -0.335 119.927 120.300 -0.064 0.000 2.224 223 Y HA -0.151 4.400 4.550 0.001 0.000 0.289 223 Y C 2.825 178.706 175.900 -0.032 0.000 1.146 223 Y CA 1.270 59.358 58.100 -0.019 0.000 1.182 223 Y CB -0.934 37.537 38.460 0.017 0.000 0.983 223 Y HN 0.238 nan 8.280 nan 0.000 0.524 224 S N -0.506 115.251 115.700 0.096 0.000 2.387 224 S HA -0.092 4.379 4.470 0.001 0.000 0.226 224 S C 2.342 176.905 174.600 -0.063 0.000 1.026 224 S CA 0.763 58.979 58.200 0.027 0.000 0.972 224 S CB -0.510 62.695 63.200 0.008 0.000 0.814 224 S HN 0.470 nan 8.310 nan 0.000 0.477 225 A N 1.556 124.245 122.820 -0.218 0.000 1.933 225 A HA -0.003 4.318 4.320 0.001 0.000 0.218 225 A C 2.074 179.527 177.584 -0.220 0.000 1.175 225 A CA 1.096 52.842 52.037 -0.486 0.000 0.628 225 A CB -0.647 17.650 19.000 -1.171 0.000 0.814 225 A HN 0.444 nan 8.150 nan 0.000 0.444 226 L N -1.190 120.030 121.223 -0.006 0.000 2.044 226 L HA -0.152 4.189 4.340 0.001 0.000 0.205 226 L C 2.554 179.514 176.870 0.150 0.000 1.075 226 L CA 1.498 56.470 54.840 0.221 0.000 0.747 226 L CB -0.632 41.565 42.059 0.230 0.000 0.903 226 L HN 0.423 nan 8.230 nan 0.000 0.435 227 E N -0.075 120.186 120.200 0.102 0.000 2.160 227 E HA -0.257 4.094 4.350 0.001 0.000 0.195 227 E C 2.165 178.805 176.600 0.066 0.000 0.991 227 E CA 0.965 57.410 56.400 0.075 0.000 0.810 227 E CB -0.038 29.697 29.700 0.059 0.000 0.742 227 E HN 0.242 nan 8.360 nan 0.000 0.466 228 R N -0.316 120.221 120.500 0.061 0.000 2.313 228 R HA 0.090 4.431 4.340 0.001 0.000 0.199 228 R C 0.470 176.828 176.300 0.095 0.000 0.958 228 R CA 0.618 56.754 56.100 0.060 0.000 1.047 228 R CB 0.338 30.656 30.300 0.029 0.000 0.955 228 R HN 0.042 nan 8.270 nan 0.000 0.481 229 A N -0.443 122.458 122.820 0.135 0.000 2.616 229 A HA 0.243 4.563 4.320 0.001 0.000 0.294 229 A C 0.211 177.851 177.584 0.093 0.000 1.091 229 A CA -0.173 51.948 52.037 0.139 0.000 0.971 229 A CB 0.518 19.662 19.000 0.239 0.000 1.222 229 A HN 0.173 nan 8.150 nan 0.000 0.521 230 S N -1.406 114.339 115.700 0.076 0.000 3.586 230 S HA -0.183 4.288 4.470 0.001 0.000 0.309 230 S C 1.046 175.681 174.600 0.058 0.000 1.195 230 S CA 1.033 59.265 58.200 0.054 0.000 0.895 230 S CB -1.468 61.754 63.200 0.037 0.000 0.983 230 S HN 1.491 nan 8.310 nan 0.000 0.563 231 G N -0.114 108.738 108.800 0.087 0.000 3.575 231 G HA2 0.466 4.427 3.960 0.001 0.000 0.273 231 G HA3 0.466 4.427 3.960 0.001 0.000 0.273 231 G C 1.107 176.062 174.900 0.092 0.000 1.053 231 G CA 0.588 45.743 45.100 0.091 0.000 0.803 231 G HN 0.660 nan 8.290 nan 0.000 0.528 232 G N 1.700 110.543 108.800 0.072 0.000 2.503 232 G HA2 -0.310 3.651 3.960 0.001 0.000 0.221 232 G HA3 -0.310 3.651 3.960 0.001 0.000 0.221 232 G C 2.123 177.044 174.900 0.034 0.000 1.131 232 G CA 1.882 47.015 45.100 0.054 0.000 0.756 232 G HN 0.718 nan 8.290 nan 0.000 0.572 233 S N -0.129 115.590 115.700 0.030 0.000 2.453 233 S HA 0.206 4.677 4.470 0.001 0.000 0.231 233 S C 1.158 175.778 174.600 0.033 0.000 1.005 233 S CA -0.216 57.995 58.200 0.019 0.000 0.949 233 S CB -0.279 62.929 63.200 0.014 0.000 0.774 233 S HN 0.238 nan 8.310 nan 0.000 0.510 234 L N 2.340 123.600 121.223 0.061 0.000 2.490 234 L HA 0.207 4.548 4.340 0.001 0.000 0.274 234 L C 0.624 177.573 176.870 0.132 0.000 1.201 234 L CA 0.087 54.979 54.840 0.087 0.000 0.869 234 L CB 0.294 42.414 42.059 0.101 0.000 1.123 234 L HN 0.453 nan 8.230 nan 0.000 0.484 235 E N 3.036 123.313 120.200 0.127 0.000 2.175 235 E HA 0.362 4.713 4.350 0.001 0.000 0.278 235 E C -1.379 175.342 176.600 0.201 0.000 0.969 235 E CA -0.728 55.776 56.400 0.174 0.000 0.796 235 E CB 1.850 31.625 29.700 0.125 0.000 1.104 235 E HN 0.307 nan 8.360 nan 0.000 0.395 236 V N 4.794 124.893 119.914 0.308 0.000 2.439 236 V HA 0.206 4.327 4.120 0.001 0.000 0.282 236 V C -0.183 175.967 176.094 0.095 0.000 1.039 236 V CA -0.657 61.719 62.300 0.126 0.000 0.913 236 V CB 1.552 33.336 31.823 -0.065 0.000 0.983 236 V HN 0.537 nan 8.190 nan 0.000 0.460 237 V N 5.814 125.737 119.914 0.014 0.000 2.370 237 V HA 0.300 4.421 4.120 0.001 0.000 0.283 237 V C 0.023 176.146 176.094 0.047 0.000 1.023 237 V CA -0.670 61.653 62.300 0.038 0.000 0.857 237 V CB 1.830 33.589 31.823 -0.108 0.000 0.985 237 V HN 0.615 nan 8.190 nan 0.000 0.443 238 V N 4.979 124.978 119.914 0.142 0.000 2.352 238 V HA 0.069 4.190 4.120 0.001 0.000 0.253 238 V C 1.497 177.708 176.094 0.194 0.000 1.083 238 V CA 0.558 62.943 62.300 0.141 0.000 0.993 238 V CB 0.495 32.458 31.823 0.232 0.000 1.111 238 V HN 1.108 nan 8.190 nan 0.000 0.490 239 S N 2.749 118.491 115.700 0.070 0.000 2.515 239 S HA 0.089 4.560 4.470 0.001 0.000 0.231 239 S C 0.473 175.128 174.600 0.091 0.000 0.987 239 S CA 0.224 58.433 58.200 0.015 0.000 0.936 239 S CB 0.024 63.179 63.200 -0.076 0.000 0.766 239 S HN 0.801 nan 8.310 nan 0.000 0.528 240 E N -0.248 119.996 120.200 0.074 0.000 2.354 240 E HA 0.572 4.923 4.350 0.001 0.000 0.283 240 E C -1.789 174.742 176.600 -0.115 0.000 0.938 240 E CA -0.412 56.010 56.400 0.036 0.000 0.777 240 E CB 2.246 31.880 29.700 -0.110 0.000 1.222 240 E HN 0.099 nan 8.360 nan 0.000 0.423 241 S N 1.103 116.810 115.700 0.012 0.000 2.590 241 S HA 0.722 5.193 4.470 0.001 0.000 0.286 241 S C -1.218 173.596 174.600 0.358 0.000 1.147 241 S CA -0.074 58.126 58.200 -0.001 0.000 0.963 241 S CB 1.278 64.622 63.200 0.239 0.000 1.124 241 S HN 0.757 nan 8.310 nan 0.000 0.458 242 G N 2.959 112.073 108.800 0.523 0.000 2.547 242 G HA2 0.505 4.466 3.960 0.001 0.000 0.291 242 G HA3 0.505 4.466 3.960 0.001 0.000 0.291 242 G C -2.370 172.960 174.900 0.716 0.000 1.471 242 G CA -0.536 45.012 45.100 0.746 0.000 0.798 242 G HN 0.537 nan 8.290 nan 0.000 0.504 243 W N 2.391 123.849 121.300 0.264 0.000 2.656 243 W HA 0.578 5.239 4.660 0.001 0.000 0.327 243 W C -2.489 173.736 176.519 -0.489 0.000 1.041 243 W CA -2.143 55.062 57.345 -0.234 0.000 1.229 243 W CB 2.560 31.846 29.460 -0.291 0.000 1.397 243 W HN 0.425 nan 8.180 nan 0.000 0.479 244 P HA 0.061 nan 4.420 nan 0.000 0.284 244 P C 0.424 177.546 177.300 -0.296 0.000 1.253 244 P CA 0.052 62.563 63.100 -0.981 0.000 0.800 244 P CB 1.752 32.560 31.700 -1.487 0.000 0.961 245 S N 1.759 117.421 115.700 -0.065 0.000 2.562 245 S HA 0.408 4.879 4.470 0.001 0.000 0.221 245 S C 0.654 175.254 174.600 0.000 0.000 0.975 245 S CA 0.370 58.634 58.200 0.106 0.000 0.918 245 S CB -0.381 62.980 63.200 0.267 0.000 0.772 245 S HN 0.814 nan 8.310 nan 0.000 0.531 246 A N -1.519 121.209 122.820 -0.154 0.000 2.490 246 A HA 0.629 4.950 4.320 0.001 0.000 0.292 246 A C 0.581 178.041 177.584 -0.206 0.000 1.047 246 A CA -0.227 51.677 52.037 -0.222 0.000 0.632 246 A CB -0.345 18.430 19.000 -0.375 0.000 1.323 246 A HN 1.400 nan 8.150 nan 0.000 0.448 247 G N -1.859 106.882 108.800 -0.097 0.000 2.238 247 G HA2 0.475 4.436 3.960 0.001 0.000 0.217 247 G HA3 0.475 4.436 3.960 0.001 0.000 0.217 247 G C 0.590 175.550 174.900 0.099 0.000 0.996 247 G CA 1.174 46.297 45.100 0.037 0.000 0.632 247 G HN 2.694 nan 8.290 nan 0.000 0.503 248 A N -0.875 122.008 122.820 0.104 0.000 2.609 248 A HA 0.735 5.056 4.320 0.001 0.000 0.291 248 A C -0.403 177.315 177.584 0.223 0.000 1.096 248 A CA -0.162 51.985 52.037 0.184 0.000 0.684 248 A CB 0.702 19.847 19.000 0.242 0.000 1.282 248 A HN 1.637 nan 8.150 nan 0.000 0.412 249 F N 1.668 121.685 119.950 0.112 0.000 2.642 249 F HA 0.301 4.829 4.527 0.001 0.000 0.371 249 F C 1.312 177.242 175.800 0.217 0.000 1.120 249 F CA 1.452 59.519 58.000 0.112 0.000 1.331 249 F CB 0.182 39.205 39.000 0.037 0.000 1.044 249 F HN 2.167 nan 8.300 nan 0.000 0.594 250 A N 2.906 125.377 122.820 -0.581 0.000 3.132 250 A HA -0.148 4.173 4.320 0.001 0.000 0.266 250 A C 0.655 178.370 177.584 0.219 0.000 1.216 250 A CA 1.040 52.916 52.037 -0.268 0.000 0.985 250 A CB -2.520 16.301 19.000 -0.298 0.000 1.102 250 A HN 2.107 nan 8.150 nan 0.000 0.833 251 A N 0.596 123.481 122.820 0.108 0.000 2.391 251 A HA 0.636 4.956 4.320 0.001 0.000 0.316 251 A C 0.541 178.168 177.584 0.072 0.000 1.381 251 A CA 0.948 52.992 52.037 0.011 0.000 0.998 251 A CB -0.341 18.590 19.000 -0.115 0.000 1.147 251 A HN 1.997 nan 8.150 nan 0.000 0.545 252 T N -1.603 113.032 114.554 0.134 0.000 2.868 252 T HA 0.480 4.830 4.350 0.001 0.000 0.306 252 T C 0.443 175.246 174.700 0.171 0.000 1.224 252 T CA -0.432 61.746 62.100 0.130 0.000 1.012 252 T CB 0.602 69.530 68.868 0.101 0.000 1.221 252 T HN 0.312 nan 8.240 nan 0.000 0.499 253 F N 1.682 121.677 119.950 0.074 0.000 2.069 253 F HA -0.048 4.480 4.527 0.002 0.000 0.298 253 F C 1.798 177.659 175.800 0.103 0.000 1.113 253 F CA 2.166 60.260 58.000 0.156 0.000 1.214 253 F CB -0.409 38.668 39.000 0.128 0.000 0.978 253 F HN 0.684 nan 8.300 nan 0.000 0.474 254 D N -0.049 120.409 120.400 0.098 0.000 2.097 254 D HA -0.191 4.450 4.640 0.001 0.000 0.195 254 D C 1.969 178.105 176.300 -0.274 0.000 0.989 254 D CA 1.388 55.339 54.000 -0.083 0.000 0.827 254 D CB -0.785 40.011 40.800 -0.008 0.000 0.966 254 D HN 0.260 nan 8.370 nan 0.000 0.456 255 N N 0.562 119.083 118.700 -0.298 0.000 2.104 255 N HA -0.113 4.628 4.740 0.001 0.000 0.190 255 N C 1.939 176.905 175.510 -0.906 0.000 1.024 255 N CA 1.427 54.099 53.050 -0.631 0.000 0.853 255 N CB -0.722 37.414 38.487 -0.585 0.000 1.008 255 N HN 0.293 nan 8.380 nan 0.000 0.424 256 G N 0.915 109.332 108.800 -0.638 0.000 2.421 256 G HA2 -0.274 3.686 3.960 0.001 0.000 0.216 256 G HA3 -0.274 3.686 3.960 0.001 0.000 0.216 256 G C 1.644 175.904 174.900 -1.067 0.000 1.171 256 G CA 0.735 45.427 45.100 -0.680 0.000 0.775 256 G HN 0.303 nan 8.290 nan 0.000 0.543 257 R N -0.192 119.650 120.500 -1.097 0.000 2.080 257 R HA -0.097 4.244 4.340 0.001 0.000 0.236 257 R C 2.688 178.649 176.300 -0.564 0.000 1.137 257 R CA 2.108 57.663 56.100 -0.908 0.000 0.943 257 R CB -0.693 29.335 30.300 -0.453 0.000 0.846 257 R HN 0.324 nan 8.270 nan 0.000 0.431 258 T N 0.190 114.476 114.554 -0.446 0.000 2.684 258 T HA -0.215 4.136 4.350 0.001 0.000 0.267 258 T C 1.400 175.923 174.700 -0.296 0.000 1.036 258 T CA 1.687 63.589 62.100 -0.329 0.000 1.148 258 T CB -0.566 68.125 68.868 -0.294 0.000 0.863 258 T HN 0.386 nan 8.240 nan 0.000 0.436 259 Y N 1.923 121.944 120.300 -0.465 0.000 2.070 259 Y HA -0.099 4.452 4.550 0.001 0.000 0.279 259 Y C 2.116 177.912 175.900 -0.174 0.000 1.134 259 Y CA 1.189 59.124 58.100 -0.275 0.000 1.113 259 Y CB -0.716 37.517 38.460 -0.378 0.000 0.981 259 Y HN 0.089 nan 8.280 nan 0.000 0.487 260 L N -0.550 120.489 121.223 -0.306 0.000 2.081 260 L HA -0.283 4.058 4.340 0.001 0.000 0.212 260 L C 2.834 179.462 176.870 -0.403 0.000 1.080 260 L CA 1.689 56.322 54.840 -0.344 0.000 0.754 260 L CB -0.957 40.917 42.059 -0.308 0.000 0.893 260 L HN 0.332 nan 8.230 nan 0.000 0.433 261 S N 0.456 115.917 115.700 -0.398 0.000 2.344 261 S HA -0.185 4.286 4.470 0.001 0.000 0.217 261 S C 1.829 176.196 174.600 -0.387 0.000 1.033 261 S CA 1.721 59.708 58.200 -0.355 0.000 1.017 261 S CB -0.231 62.786 63.200 -0.305 0.000 0.941 261 S HN 0.438 nan 8.310 nan 0.000 0.430 262 N N 1.423 119.882 118.700 -0.402 0.000 2.272 262 N HA -0.074 4.667 4.740 0.001 0.000 0.185 262 N C 1.526 176.500 175.510 -0.893 0.000 1.014 262 N CA 0.869 53.606 53.050 -0.522 0.000 0.870 262 N CB -0.725 37.538 38.487 -0.373 0.000 0.975 262 N HN 0.380 nan 8.380 nan 0.000 0.433 263 L N 0.883 121.583 121.223 -0.871 0.000 2.156 263 L HA 0.092 4.433 4.340 0.001 0.000 0.208 263 L C 1.826 178.347 176.870 -0.581 0.000 1.095 263 L CA 1.060 55.341 54.840 -0.932 0.000 0.770 263 L CB -0.234 41.348 42.059 -0.795 0.000 0.914 263 L HN 0.078 nan 8.230 nan 0.000 0.439 264 I N -1.220 119.093 120.570 -0.428 0.000 2.439 264 I HA -0.193 3.978 4.170 0.001 0.000 0.251 264 I C 2.199 178.156 176.117 -0.267 0.000 1.139 264 I CA 0.430 61.557 61.300 -0.288 0.000 1.438 264 I CB -0.325 37.526 38.000 -0.248 0.000 1.085 264 I HN 0.309 nan 8.210 nan 0.000 0.427 265 Q N -0.146 119.469 119.800 -0.309 0.000 2.083 265 Q HA -0.203 4.138 4.340 0.001 0.000 0.198 265 Q C 2.042 177.883 176.000 -0.264 0.000 0.969 265 Q CA 1.548 57.199 55.803 -0.254 0.000 0.838 265 Q CB -0.569 28.022 28.738 -0.245 0.000 0.900 265 Q HN 0.566 nan 8.270 nan 0.000 0.436 266 H N 0.760 119.546 119.070 -0.474 0.000 2.256 266 H HA -0.107 4.449 4.556 0.001 0.000 0.299 266 H C 1.863 177.017 175.328 -0.289 0.000 1.071 266 H CA 2.452 58.223 56.048 -0.462 0.000 1.280 266 H CB -0.086 29.159 29.762 -0.861 0.000 1.370 266 H HN 0.088 nan 8.280 nan 0.000 0.490 267 V N -0.425 119.377 119.914 -0.187 0.000 3.099 267 V HA -0.203 3.918 4.120 0.001 0.000 0.269 267 V C 1.697 177.740 176.094 -0.085 0.000 1.150 267 V CA 1.903 64.153 62.300 -0.083 0.000 1.165 267 V CB -0.678 31.105 31.823 -0.066 0.000 0.756 267 V HN 0.340 nan 8.190 nan 0.000 0.527 268 K N 0.002 120.317 120.400 -0.141 0.000 2.442 268 K HA 0.086 4.407 4.320 0.001 0.000 0.198 268 K C 1.042 177.581 176.600 -0.101 0.000 1.042 268 K CA 0.638 56.860 56.287 -0.108 0.000 0.958 268 K CB 0.071 32.498 32.500 -0.121 0.000 0.766 268 K HN 0.610 nan 8.250 nan 0.000 0.474 269 R N -1.610 118.804 120.500 -0.143 0.000 3.003 269 R HA 0.350 4.690 4.340 0.001 0.000 0.251 269 R C 0.151 176.405 176.300 -0.078 0.000 1.265 269 R CA -0.804 55.226 56.100 -0.117 0.000 1.026 269 R CB 1.070 31.274 30.300 -0.159 0.000 1.307 269 R HN 0.036 nan 8.270 nan 0.000 0.475 270 G N -0.188 108.593 108.800 -0.032 0.000 2.606 270 G HA2 0.404 4.365 3.960 0.001 0.000 0.262 270 G HA3 0.404 4.365 3.960 0.001 0.000 0.262 270 G C -0.495 174.473 174.900 0.113 0.000 1.394 270 G CA -0.234 44.905 45.100 0.065 0.000 1.044 270 G HN 0.546 nan 8.290 nan 0.000 0.553 271 T N -2.516 112.158 114.554 0.199 0.000 2.950 271 T HA 0.536 4.887 4.350 0.001 0.000 0.288 271 T C -1.863 172.925 174.700 0.147 0.000 1.035 271 T CA -1.465 60.794 62.100 0.264 0.000 1.028 271 T CB 2.269 71.365 68.868 0.381 0.000 1.109 271 T HN 0.121 nan 8.240 nan 0.000 0.514 272 P HA -0.236 nan 4.420 nan 0.000 0.221 272 P C 1.412 178.714 177.300 0.003 0.000 1.160 272 P CA 1.758 64.822 63.100 -0.059 0.000 0.933 272 P CB 0.057 31.528 31.700 -0.381 0.000 0.793 273 K N -1.144 119.302 120.400 0.077 0.000 2.026 273 K HA -0.092 4.229 4.320 0.001 0.000 0.208 273 K C 0.799 177.399 176.600 0.001 0.000 1.048 273 K CA 1.160 57.484 56.287 0.061 0.000 0.929 273 K CB -0.128 32.443 32.500 0.117 0.000 0.713 273 K HN 0.170 nan 8.250 nan 0.000 0.439 274 R N 0.831 121.331 120.500 -0.000 0.000 2.477 274 R HA 0.152 4.493 4.340 0.001 0.000 0.285 274 R C -2.286 174.021 176.300 0.010 0.000 1.415 274 R CA -1.224 54.846 56.100 -0.050 0.000 1.446 274 R CB 1.123 31.310 30.300 -0.189 0.000 1.110 274 R HN 0.114 nan 8.270 nan 0.000 0.590 275 P HA -0.052 nan 4.420 nan 0.000 0.235 275 P C 0.550 177.848 177.300 -0.004 0.000 1.177 275 P CA 0.569 63.673 63.100 0.007 0.000 0.785 275 P CB 0.488 32.185 31.700 -0.004 0.000 0.885 276 K N 0.755 121.151 120.400 -0.007 0.000 1.984 276 K HA -0.004 4.316 4.320 0.001 0.000 0.209 276 K C 1.343 177.942 176.600 -0.001 0.000 1.046 276 K CA 0.930 57.212 56.287 -0.008 0.000 0.934 276 K CB -0.657 31.837 32.500 -0.010 0.000 0.717 276 K HN 0.243 nan 8.250 nan 0.000 0.438 277 R N 0.602 121.108 120.500 0.010 0.000 2.582 277 R HA 0.322 4.663 4.340 0.001 0.000 0.271 277 R C 0.040 176.363 176.300 0.039 0.000 1.078 277 R CA -0.271 55.845 56.100 0.027 0.000 1.127 277 R CB 0.729 31.053 30.300 0.040 0.000 1.038 277 R HN 0.146 nan 8.270 nan 0.000 0.500 278 A N 2.762 125.605 122.820 0.037 0.000 2.304 278 A HA 0.354 4.675 4.320 0.001 0.000 0.271 278 A C 0.076 177.714 177.584 0.091 0.000 1.091 278 A CA -0.527 51.531 52.037 0.036 0.000 0.812 278 A CB 0.295 19.302 19.000 0.012 0.000 1.056 278 A HN 0.674 nan 8.150 nan 0.000 0.489 279 I N 1.540 122.181 120.570 0.119 0.000 2.306 279 I HA 0.145 4.316 4.170 0.001 0.000 0.288 279 I C 0.575 176.790 176.117 0.163 0.000 1.036 279 I CA -0.065 61.350 61.300 0.192 0.000 1.221 279 I CB 0.837 39.026 38.000 0.314 0.000 1.385 279 I HN 0.738 nan 8.210 nan 0.000 0.472 280 E N 4.984 125.281 120.200 0.163 0.000 2.585 280 E HA 0.040 4.391 4.350 0.001 0.000 0.252 280 E C -0.740 175.968 176.600 0.181 0.000 0.981 280 E CA 0.548 57.038 56.400 0.150 0.000 0.943 280 E CB 0.591 30.432 29.700 0.235 0.000 0.923 280 E HN 0.497 nan 8.360 nan 0.000 0.486 281 T N 4.401 119.000 114.554 0.074 0.000 2.886 281 T HA 0.325 4.676 4.350 0.001 0.000 0.292 281 T C -1.222 173.479 174.700 0.001 0.000 1.012 281 T CA -0.515 61.666 62.100 0.135 0.000 0.982 281 T CB 0.520 69.449 68.868 0.101 0.000 1.018 281 T HN 0.280 nan 8.240 nan 0.000 0.451 282 Y N 2.615 123.006 120.300 0.151 0.000 2.388 282 Y HA 0.456 5.007 4.550 0.001 0.000 0.328 282 Y C 0.485 176.512 175.900 0.211 0.000 0.963 282 Y CA -1.160 57.043 58.100 0.172 0.000 1.240 282 Y CB 0.542 39.104 38.460 0.170 0.000 1.118 282 Y HN 0.426 nan 8.280 nan 0.000 0.484 283 L N 3.339 124.744 121.223 0.302 0.000 2.482 283 L HA 0.123 4.464 4.340 0.001 0.000 0.273 283 L C -0.565 176.572 176.870 0.444 0.000 1.228 283 L CA 0.204 55.241 54.840 0.328 0.000 0.827 283 L CB 0.313 42.524 42.059 0.253 0.000 1.099 283 L HN 0.554 nan 8.230 nan 0.000 0.494 284 F N 1.374 121.501 119.950 0.295 0.000 2.730 284 F HA 0.685 5.213 4.527 0.002 0.000 0.335 284 F C -0.412 175.608 175.800 0.366 0.000 1.212 284 F CA -0.262 57.922 58.000 0.306 0.000 1.016 284 F CB 1.035 40.206 39.000 0.284 0.000 1.290 284 F HN 0.557 nan 8.300 nan 0.000 0.495 285 A N 5.081 127.774 122.820 -0.213 0.000 2.701 285 A HA 0.602 4.923 4.320 0.001 0.000 0.290 285 A C 0.308 177.858 177.584 -0.056 0.000 1.267 285 A CA -0.490 51.435 52.037 -0.188 0.000 0.709 285 A CB 0.798 19.447 19.000 -0.585 0.000 1.352 285 A HN 0.738 nan 8.150 nan 0.000 0.519 286 M N -0.256 119.284 119.600 -0.100 0.000 2.126 286 M HA 0.157 4.637 4.480 0.001 0.000 0.259 286 M C -0.290 175.754 176.300 -0.427 0.000 1.073 286 M CA 1.860 56.941 55.300 -0.365 0.000 1.103 286 M CB -0.868 31.353 32.600 -0.632 0.000 1.284 286 M HN 0.500 nan 8.290 nan 0.000 0.420 287 F N -0.291 119.740 119.950 0.136 0.000 2.556 287 F HA 0.361 4.889 4.527 0.002 0.000 0.327 287 F C 0.109 175.944 175.800 0.059 0.000 1.059 287 F CA -1.907 56.168 58.000 0.125 0.000 0.953 287 F CB 0.277 39.355 39.000 0.130 0.000 1.227 287 F HN -0.120 nan 8.300 nan 0.000 0.478 288 D N 1.340 121.897 120.400 0.262 0.000 2.458 288 D HA 0.066 4.707 4.640 0.001 0.000 0.243 288 D C -0.409 175.964 176.300 0.120 0.000 1.146 288 D CA 0.318 54.397 54.000 0.131 0.000 0.877 288 D CB 0.615 41.477 40.800 0.104 0.000 1.176 288 D HN 0.562 nan 8.370 nan 0.000 0.461 289 E N 1.429 121.670 120.200 0.069 0.000 2.103 289 E HA 0.063 4.413 4.350 0.001 0.000 0.254 289 E C 0.655 177.269 176.600 0.022 0.000 0.940 289 E CA -0.397 56.036 56.400 0.055 0.000 0.771 289 E CB 0.331 30.063 29.700 0.054 0.000 1.153 289 E HN 0.336 nan 8.360 nan 0.000 0.428 290 N N 2.504 121.211 118.700 0.011 0.000 2.443 290 N HA -0.203 4.538 4.740 0.001 0.000 0.184 290 N C 1.018 176.538 175.510 0.017 0.000 1.037 290 N CA 0.857 53.905 53.050 -0.003 0.000 0.896 290 N CB 0.062 38.554 38.487 0.009 0.000 0.959 290 N HN 0.199 nan 8.380 nan 0.000 0.442 291 K N -0.075 120.339 120.400 0.024 0.000 2.365 291 K HA 0.049 4.370 4.320 0.001 0.000 0.199 291 K C 0.315 176.935 176.600 0.035 0.000 1.045 291 K CA 0.447 56.751 56.287 0.028 0.000 0.962 291 K CB 0.109 32.624 32.500 0.025 0.000 0.759 291 K HN 0.310 nan 8.250 nan 0.000 0.469 292 K N 1.040 121.465 120.400 0.043 0.000 2.149 292 K HA 0.123 4.444 4.320 0.001 0.000 0.245 292 K C 0.206 176.844 176.600 0.063 0.000 1.024 292 K CA 0.096 56.416 56.287 0.056 0.000 0.899 292 K CB 0.586 33.136 32.500 0.082 0.000 1.038 292 K HN -0.101 nan 8.250 nan 0.000 0.496 293 Q N 0.949 120.790 119.800 0.068 0.000 2.377 293 Q HA 0.344 4.685 4.340 0.001 0.000 0.279 293 Q C -2.277 173.771 176.000 0.080 0.000 1.049 293 Q CA -1.672 54.174 55.803 0.072 0.000 0.825 293 Q CB 1.942 30.711 28.738 0.052 0.000 1.401 293 Q HN 0.556 nan 8.270 nan 0.000 0.404 294 P HA 0.113 nan 4.420 nan 0.000 0.297 294 P C 0.545 177.927 177.300 0.138 0.000 1.303 294 P CA -0.132 63.030 63.100 0.104 0.000 0.753 294 P CB 0.994 32.756 31.700 0.103 0.000 1.281 295 E N -0.198 120.088 120.200 0.142 0.000 2.048 295 E HA -0.191 4.160 4.350 0.001 0.000 0.202 295 E C 1.817 178.569 176.600 0.253 0.000 1.021 295 E CA 1.714 58.224 56.400 0.182 0.000 0.825 295 E CB -1.292 28.509 29.700 0.169 0.000 0.756 295 E HN 0.141 nan 8.360 nan 0.000 0.454 296 V N 0.525 120.581 119.914 0.237 0.000 2.439 296 V HA -0.268 3.853 4.120 0.001 0.000 0.253 296 V C 1.709 177.973 176.094 0.283 0.000 1.074 296 V CA 2.463 64.904 62.300 0.235 0.000 1.076 296 V CB -0.425 31.541 31.823 0.238 0.000 0.664 296 V HN 0.303 nan 8.190 nan 0.000 0.461 297 E N -0.477 119.932 120.200 0.349 0.000 2.512 297 E HA -0.016 4.335 4.350 0.001 0.000 0.195 297 E C 1.636 178.423 176.600 0.311 0.000 1.083 297 E CA 0.413 57.086 56.400 0.455 0.000 0.873 297 E CB -0.032 29.851 29.700 0.305 0.000 0.897 297 E HN 0.606 nan 8.360 nan 0.000 0.514 298 K N -0.763 119.724 120.400 0.146 0.000 2.358 298 K HA 0.148 4.469 4.320 0.001 0.000 0.200 298 K C -0.085 176.268 176.600 -0.412 0.000 1.030 298 K CA 0.039 56.250 56.287 -0.126 0.000 1.097 298 K CB 0.650 32.993 32.500 -0.262 0.000 0.862 298 K HN 0.141 nan 8.250 nan 0.000 0.534 299 H N -0.868 118.260 119.070 0.095 0.000 2.676 299 H HA 0.144 4.701 4.556 0.001 0.000 0.238 299 H C -0.158 175.106 175.328 -0.105 0.000 1.276 299 H CA -0.218 55.836 56.048 0.010 0.000 0.983 299 H CB 0.135 29.882 29.762 -0.025 0.000 2.000 299 H HN 0.066 nan 8.280 nan 0.000 0.584 300 F N 0.661 120.666 119.950 0.091 0.000 2.746 300 F HA 0.203 4.731 4.527 0.001 0.000 0.297 300 F C 2.014 177.836 175.800 0.037 0.000 1.113 300 F CA -0.087 57.957 58.000 0.072 0.000 1.367 300 F CB 0.562 39.587 39.000 0.041 0.000 1.111 300 F HN 0.220 nan 8.300 nan 0.000 0.590 301 G N 0.162 109.054 108.800 0.154 0.000 2.630 301 G HA2 0.186 4.147 3.960 0.001 0.000 0.236 301 G HA3 0.186 4.147 3.960 0.001 0.000 0.236 301 G C 0.454 175.394 174.900 0.068 0.000 1.248 301 G CA -0.248 44.907 45.100 0.090 0.000 0.844 301 G HN 0.119 nan 8.290 nan 0.000 0.588 302 L N 0.082 121.348 121.223 0.070 0.000 2.556 302 L HA 0.433 4.774 4.340 0.001 0.000 0.226 302 L C 0.138 176.791 176.870 -0.361 0.000 1.089 302 L CA 0.406 55.238 54.840 -0.014 0.000 0.864 302 L CB -0.287 41.842 42.059 0.117 0.000 1.067 302 L HN 0.399 nan 8.230 nan 0.000 0.477 303 F N -2.124 117.724 119.950 -0.170 0.000 2.551 303 F HA 0.480 5.007 4.527 0.001 0.000 0.316 303 F C 0.168 176.004 175.800 0.061 0.000 1.089 303 F CA -1.022 56.948 58.000 -0.051 0.000 0.915 303 F CB 1.448 40.473 39.000 0.042 0.000 1.186 303 F HN -0.318 nan 8.300 nan 0.000 0.456 304 F N 2.544 122.746 119.950 0.420 0.000 2.399 304 F HA 0.286 4.814 4.527 0.002 0.000 0.313 304 F C -1.278 174.759 175.800 0.396 0.000 1.202 304 F CA -1.655 56.552 58.000 0.344 0.000 1.192 304 F CB 0.023 39.185 39.000 0.270 0.000 1.256 304 F HN 0.306 nan 8.300 nan 0.000 0.558 305 P HA -0.115 nan 4.420 nan 0.000 0.228 305 P C 0.019 177.399 177.300 0.133 0.000 1.151 305 P CA 1.098 64.304 63.100 0.176 0.000 0.770 305 P CB -0.123 31.642 31.700 0.108 0.000 0.786 306 N N -0.815 118.044 118.700 0.266 0.000 2.322 306 N HA 0.031 4.772 4.740 0.001 0.000 0.216 306 N C -0.092 175.612 175.510 0.323 0.000 1.144 306 N CA -0.288 52.891 53.050 0.215 0.000 0.830 306 N CB -0.727 37.857 38.487 0.162 0.000 1.034 306 N HN -0.103 nan 8.380 nan 0.000 0.484 307 K N -1.021 119.634 120.400 0.424 0.000 3.129 307 K HA -0.182 4.138 4.320 0.001 0.000 0.273 307 K C -1.245 175.766 176.600 0.685 0.000 1.123 307 K CA 0.621 57.225 56.287 0.529 0.000 0.800 307 K CB -1.477 31.219 32.500 0.326 0.000 1.238 307 K HN 0.589 nan 8.250 nan 0.000 0.492 308 W N 2.027 123.626 121.300 0.499 0.000 2.683 308 W HA 0.271 4.932 4.660 0.001 0.000 0.329 308 W C -0.321 176.331 176.519 0.221 0.000 1.037 308 W CA -0.666 56.898 57.345 0.364 0.000 1.232 308 W CB 0.984 30.607 29.460 0.272 0.000 1.390 308 W HN 0.050 nan 8.180 nan 0.000 0.465 309 Q N 3.759 123.156 119.800 -0.672 0.000 2.428 309 Q HA -0.095 4.246 4.340 0.001 0.000 0.276 309 Q C 0.991 176.665 176.000 -0.543 0.000 1.059 309 Q CA 0.843 56.080 55.803 -0.942 0.000 0.923 309 Q CB 1.446 29.563 28.738 -1.036 0.000 1.283 309 Q HN 0.502 nan 8.270 nan 0.000 0.447 310 K N 0.942 120.941 120.400 -0.668 0.000 2.168 310 K HA -0.042 4.279 4.320 0.001 0.000 0.201 310 K C 1.125 177.419 176.600 -0.510 0.000 1.049 310 K CA 0.991 56.951 56.287 -0.545 0.000 0.974 310 K CB 0.307 32.026 32.500 -1.301 0.000 0.792 310 K HN 0.499 nan 8.250 nan 0.000 0.463 311 Y N 0.184 120.312 120.300 -0.286 0.000 2.458 311 Y HA 0.189 4.740 4.550 0.002 0.000 0.254 311 Y C 0.176 175.893 175.900 -0.305 0.000 1.120 311 Y CA -0.665 57.228 58.100 -0.346 0.000 1.282 311 Y CB -0.144 38.061 38.460 -0.425 0.000 1.109 311 Y HN 0.076 nan 8.280 nan 0.000 0.526 312 N N 0.776 119.303 118.700 -0.288 0.000 2.756 312 N HA -0.191 4.550 4.740 0.001 0.000 0.248 312 N C -1.154 174.171 175.510 -0.309 0.000 1.062 312 N CA 0.246 53.106 53.050 -0.317 0.000 0.696 312 N CB -1.473 36.892 38.487 -0.202 0.000 0.946 312 N HN 0.372 nan 8.380 nan 0.000 0.548 313 L N -0.392 120.580 121.223 -0.418 0.000 2.439 313 L HA 0.367 4.708 4.340 0.001 0.000 0.261 313 L C 1.123 177.644 176.870 -0.582 0.000 1.153 313 L CA -0.703 53.830 54.840 -0.511 0.000 0.808 313 L CB 0.456 42.116 42.059 -0.664 0.000 1.126 313 L HN 0.262 nan 8.230 nan 0.000 0.460 314 N N 0.563 118.971 118.700 -0.487 0.000 2.437 314 N HA 0.229 4.970 4.740 0.001 0.000 0.259 314 N C -0.429 174.842 175.510 -0.398 0.000 0.983 314 N CA -0.352 52.476 53.050 -0.370 0.000 0.937 314 N CB 0.786 39.151 38.487 -0.203 0.000 1.122 314 N HN 0.334 nan 8.380 nan 0.000 0.499 315 F N 2.117 122.019 119.950 -0.080 0.000 2.757 315 F HA 0.264 4.792 4.527 0.001 0.000 0.292 315 F C 0.844 176.601 175.800 -0.072 0.000 1.204 315 F CA 0.003 57.957 58.000 -0.076 0.000 1.417 315 F CB -0.638 38.327 39.000 -0.059 0.000 1.001 315 F HN 0.360 nan 8.300 nan 0.000 0.508 316 S N 0.000 115.712 115.700 0.020 0.000 2.498 316 S HA 0.000 4.471 4.470 0.001 0.000 0.327 316 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 316 S CB 0.000 63.203 63.200 0.005 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517