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 1z7y_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRIAKDVTEL IGNTPLVYLN NVAEGCVGRV AAKLEMMEPC SSVADRIGFS DATA SEQUENCE MISDAEKKGL IKPGESVLIE PTSGNTGVGL AFTAAAKGYK LIITMPASMS DATA SEQUENCE TERRIILLAF GVELVLTDPA KGMKGAIAKA EEILAKTPNG YMLQQFENPA DATA SEQUENCE NPKIHYETTG PEIWKGTGGK IDGFVSGIGT GGTITGAGKY LKEQNANVKL DATA SEQUENCE YGVEPVESAI LSGGKPGPHK IQGIGAGFIP SVLNVDLIDE VVQVSSDESI DATA SEQUENCE DMARQLALKE GLLVGISSGA AAAAAIKLAQ RPENAGKLFV AIFPSFGERY DATA SEQUENCE LSTVLFDATR KEAEAMTFEA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.595 174.600 -0.008 0.000 1.055 3 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 3 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 4 R N 3.838 124.333 120.500 -0.009 0.000 2.855 4 R HA 0.627 4.967 4.340 -0.000 0.000 0.266 4 R C -1.374 174.921 176.300 -0.009 0.000 1.034 4 R CA -0.818 55.277 56.100 -0.008 0.000 0.944 4 R CB 0.271 30.568 30.300 -0.006 0.000 1.219 4 R HN 0.603 nan 8.270 nan 0.000 0.474 5 I N 1.761 122.327 120.570 -0.007 0.000 2.395 5 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 5 I C 0.737 176.849 176.117 -0.008 0.000 1.023 5 I CA -0.787 60.509 61.300 -0.007 0.000 1.350 5 I CB 1.525 39.523 38.000 -0.005 0.000 1.409 5 I HN 0.717 nan 8.210 nan 0.000 0.507 6 A N 5.941 128.755 122.820 -0.010 0.000 2.388 6 A HA 0.139 4.459 4.320 -0.000 0.000 0.257 6 A C 1.372 178.952 177.584 -0.007 0.000 1.095 6 A CA -0.422 51.607 52.037 -0.013 0.000 0.791 6 A CB 0.406 19.393 19.000 -0.021 0.000 1.029 6 A HN 0.938 nan 8.150 nan 0.000 0.489 7 K N 0.653 121.050 120.400 -0.005 0.000 2.152 7 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 7 K C -0.091 176.512 176.600 0.004 0.000 1.048 7 K CA 2.031 58.319 56.287 0.001 0.000 0.933 7 K CB -0.115 32.388 32.500 0.006 0.000 0.721 7 K HN 0.976 nan 8.250 nan 0.000 0.447 8 D N -4.271 116.129 120.400 -0.001 0.000 2.764 8 D HA -0.101 4.539 4.640 -0.000 0.000 0.293 8 D C 0.350 176.652 176.300 0.004 0.000 1.287 8 D CA -0.354 53.651 54.000 0.008 0.000 0.768 8 D CB 0.810 41.619 40.800 0.014 0.000 1.288 8 D HN -0.227 nan 8.370 nan 0.000 0.426 9 V N 0.349 120.285 119.914 0.037 0.000 2.511 9 V HA -0.256 3.864 4.120 -0.000 0.000 0.257 9 V C 1.911 178.031 176.094 0.044 0.000 1.088 9 V CA 3.493 65.838 62.300 0.076 0.000 1.098 9 V CB -0.981 30.958 31.823 0.193 0.000 0.674 9 V HN 0.868 nan 8.190 nan 0.000 0.470 10 T N -3.627 110.888 114.554 -0.065 0.000 3.055 10 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 10 T C 1.538 176.003 174.700 -0.393 0.000 1.111 10 T CA 1.279 63.192 62.100 -0.310 0.000 1.118 10 T CB -0.344 68.271 68.868 -0.422 0.000 0.909 10 T HN 0.636 nan 8.240 nan 0.000 0.501 11 E N 0.089 120.175 120.200 -0.191 0.000 2.482 11 E HA 0.156 4.506 4.350 -0.000 0.000 0.196 11 E C 1.137 177.665 176.600 -0.120 0.000 1.047 11 E CA 0.031 56.342 56.400 -0.148 0.000 0.869 11 E CB -0.062 29.596 29.700 -0.070 0.000 0.836 11 E HN 0.325 nan 8.360 nan 0.000 0.520 12 L N 0.589 121.751 121.223 -0.103 0.000 2.558 12 L HA 0.109 4.449 4.340 -0.000 0.000 0.225 12 L C 0.562 177.387 176.870 -0.076 0.000 1.128 12 L CA 0.453 55.252 54.840 -0.069 0.000 0.868 12 L CB 0.088 42.122 42.059 -0.040 0.000 1.006 12 L HN 0.059 nan 8.230 nan 0.000 0.454 13 I N -0.226 120.271 120.570 -0.123 0.000 2.634 13 I HA 0.362 4.532 4.170 -0.000 0.000 0.284 13 I C 1.252 177.323 176.117 -0.078 0.000 1.124 13 I CA 0.332 61.574 61.300 -0.096 0.000 1.417 13 I CB -0.160 37.735 38.000 -0.175 0.000 1.396 13 I HN 0.320 nan 8.210 nan 0.000 0.571 14 G N 4.835 113.615 108.800 -0.033 0.000 2.725 14 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 14 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 14 G C 0.032 174.920 174.900 -0.021 0.000 1.357 14 G CA -0.264 44.823 45.100 -0.020 0.000 0.866 14 G HN 0.847 nan 8.290 nan 0.000 0.548 15 N N -0.712 117.978 118.700 -0.018 0.000 2.740 15 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 15 N C 0.724 176.225 175.510 -0.015 0.000 1.062 15 N CA 2.084 55.122 53.050 -0.020 0.000 0.704 15 N CB -1.982 36.489 38.487 -0.028 0.000 0.968 15 N HN 1.807 nan 8.380 nan 0.000 0.547 16 T N -1.424 113.129 114.554 -0.001 0.000 2.899 16 T HA 0.497 4.847 4.350 -0.000 0.000 0.295 16 T C -1.715 172.979 174.700 -0.010 0.000 1.033 16 T CA -1.192 60.910 62.100 0.002 0.000 1.084 16 T CB 2.139 71.024 68.868 0.029 0.000 0.979 16 T HN 0.021 nan 8.240 nan 0.000 0.532 17 P HA 0.382 nan 4.420 nan 0.000 0.276 17 P C -1.230 176.029 177.300 -0.068 0.000 1.252 17 P CA -0.728 62.346 63.100 -0.044 0.000 0.802 17 P CB 0.637 32.313 31.700 -0.041 0.000 1.035 18 L N 1.500 122.660 121.223 -0.104 0.000 2.372 18 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 18 L C -0.491 176.248 176.870 -0.218 0.000 0.989 18 L CA -0.711 54.033 54.840 -0.160 0.000 0.841 18 L CB 1.236 43.194 42.059 -0.168 0.000 1.225 18 L HN 0.130 nan 8.230 nan 0.000 0.414 19 V N 5.319 125.097 119.914 -0.227 0.000 2.680 19 V HA 0.540 4.660 4.120 -0.000 0.000 0.309 19 V C -0.684 175.297 176.094 -0.188 0.000 1.052 19 V CA -0.474 61.709 62.300 -0.195 0.000 0.908 19 V CB 1.816 33.572 31.823 -0.112 0.000 1.001 19 V HN 0.573 nan 8.190 nan 0.000 0.431 20 Y N 4.948 125.214 120.300 -0.057 0.000 2.299 20 Y HA 0.468 5.018 4.550 0.000 0.000 0.335 20 Y C 0.467 176.341 175.900 -0.043 0.000 1.287 20 Y CA -0.252 57.824 58.100 -0.041 0.000 1.424 20 Y CB 0.692 39.142 38.460 -0.017 0.000 1.326 20 Y HN 0.439 nan 8.280 nan 0.000 0.567 21 L N 2.640 123.974 121.223 0.185 0.000 2.287 21 L HA 0.343 4.683 4.340 -0.000 0.000 0.287 21 L C 0.209 177.126 176.870 0.079 0.000 1.022 21 L CA -0.475 54.427 54.840 0.103 0.000 0.814 21 L CB 0.973 43.092 42.059 0.100 0.000 1.217 21 L HN 0.732 nan 8.230 nan 0.000 0.420 22 N N 1.712 120.446 118.700 0.056 0.000 2.429 22 N HA 0.021 4.761 4.740 -0.000 0.000 0.220 22 N C 0.948 176.465 175.510 0.012 0.000 1.024 22 N CA 0.640 53.703 53.050 0.022 0.000 1.105 22 N CB -0.147 38.352 38.487 0.021 0.000 1.376 22 N HN 0.525 nan 8.380 nan 0.000 0.565 23 N N 1.172 119.881 118.700 0.015 0.000 2.289 23 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 23 N C 1.796 177.309 175.510 0.006 0.000 1.016 23 N CA 0.958 54.012 53.050 0.007 0.000 0.872 23 N CB 0.213 38.705 38.487 0.009 0.000 0.973 23 N HN 0.117 nan 8.380 nan 0.000 0.433 24 V N -1.769 118.155 119.914 0.016 0.000 2.788 24 V HA 0.205 4.325 4.120 -0.000 0.000 0.251 24 V C 1.884 177.979 176.094 0.001 0.000 1.068 24 V CA 1.168 63.474 62.300 0.010 0.000 1.090 24 V CB -0.592 31.247 31.823 0.027 0.000 0.710 24 V HN 0.118 nan 8.190 nan 0.000 0.467 25 A N 0.635 123.458 122.820 0.006 0.000 2.261 25 A HA 0.093 4.413 4.320 -0.000 0.000 0.208 25 A C 1.118 178.691 177.584 -0.020 0.000 1.223 25 A CA 0.188 52.220 52.037 -0.008 0.000 0.833 25 A CB -0.909 18.094 19.000 0.005 0.000 0.830 25 A HN 0.755 nan 8.150 nan 0.000 0.483 26 E N 0.139 120.328 120.200 -0.017 0.000 2.765 26 E HA 0.127 4.477 4.350 -0.000 0.000 0.256 26 E C 1.143 177.728 176.600 -0.025 0.000 0.935 26 E CA 0.852 57.240 56.400 -0.020 0.000 0.954 26 E CB -0.156 29.533 29.700 -0.018 0.000 0.908 26 E HN 0.869 nan 8.360 nan 0.000 0.500 27 G N 3.147 111.933 108.800 -0.024 0.000 2.179 27 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 27 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 27 G C 0.234 175.118 174.900 -0.027 0.000 0.977 27 G CA 0.058 45.143 45.100 -0.024 0.000 0.641 27 G HN 0.668 nan 8.290 nan 0.000 0.533 28 C N 0.331 119.613 119.300 -0.030 0.000 2.539 28 C HA 0.515 4.975 4.460 -0.000 0.000 0.392 28 C C 2.244 177.228 174.990 -0.010 0.000 1.269 28 C CA 0.071 59.070 59.018 -0.032 0.000 2.250 28 C CB 1.151 28.867 27.740 -0.040 0.000 2.584 28 C HN 0.845 nan 8.230 nan 0.000 0.589 29 V N 0.841 120.758 119.914 0.006 0.000 3.590 29 V HA 0.345 4.465 4.120 -0.000 0.000 0.265 29 V C 0.973 177.103 176.094 0.060 0.000 1.239 29 V CA 0.842 63.157 62.300 0.025 0.000 1.117 29 V CB -1.054 30.788 31.823 0.031 0.000 0.818 29 V HN 0.909 nan 8.190 nan 0.000 0.451 30 G N 0.228 109.083 108.800 0.090 0.000 2.601 30 G HA2 0.727 4.687 3.960 -0.000 0.000 0.317 30 G HA3 0.727 4.687 3.960 -0.000 0.000 0.317 30 G C -0.795 174.193 174.900 0.147 0.000 1.246 30 G CA -1.099 44.118 45.100 0.194 0.000 1.012 30 G HN 0.364 nan 8.290 nan 0.000 0.494 31 R N -1.894 118.740 120.500 0.223 0.000 2.873 31 R HA 0.686 5.026 4.340 -0.000 0.000 0.264 31 R C -1.166 175.305 176.300 0.284 0.000 1.026 31 R CA -0.681 55.524 56.100 0.176 0.000 1.002 31 R CB 2.420 32.802 30.300 0.137 0.000 1.174 31 R HN 0.274 nan 8.270 nan 0.000 0.488 32 V N 1.308 121.372 119.914 0.250 0.000 2.488 32 V HA 0.586 4.706 4.120 -0.000 0.000 0.293 32 V C -0.812 175.414 176.094 0.219 0.000 1.027 32 V CA -0.856 61.583 62.300 0.232 0.000 0.862 32 V CB 1.651 33.549 31.823 0.125 0.000 1.008 32 V HN 0.916 nan 8.190 nan 0.000 0.428 33 A N 4.017 126.928 122.820 0.152 0.000 2.290 33 A HA 0.897 5.217 4.320 -0.000 0.000 0.310 33 A C 0.288 177.822 177.584 -0.083 0.000 1.202 33 A CA -0.154 51.862 52.037 -0.034 0.000 0.837 33 A CB 1.102 20.018 19.000 -0.141 0.000 1.139 33 A HN 1.308 nan 8.150 nan 0.000 0.509 34 A N 2.385 125.054 122.820 -0.251 0.000 2.260 34 A HA 0.590 4.910 4.320 -0.000 0.000 0.308 34 A C 0.065 177.462 177.584 -0.312 0.000 1.254 34 A CA -0.635 51.105 52.037 -0.494 0.000 0.874 34 A CB 0.238 18.544 19.000 -1.157 0.000 1.153 34 A HN 0.705 nan 8.150 nan 0.000 0.527 35 K N 3.242 123.567 120.400 -0.126 0.000 2.273 35 K HA 0.393 4.713 4.320 -0.000 0.000 0.287 35 K C -0.950 175.655 176.600 0.009 0.000 1.089 35 K CA 0.094 56.376 56.287 -0.008 0.000 0.909 35 K CB -0.149 32.425 32.500 0.123 0.000 1.123 35 K HN 0.616 nan 8.250 nan 0.000 0.473 36 L N 5.325 126.537 121.223 -0.017 0.000 2.334 36 L HA 0.178 4.518 4.340 -0.000 0.000 0.286 36 L C 0.893 177.823 176.870 0.101 0.000 1.108 36 L CA -0.307 54.565 54.840 0.053 0.000 0.875 36 L CB 0.736 42.807 42.059 0.020 0.000 1.246 36 L HN 0.660 nan 8.230 nan 0.000 0.439 37 E N 3.010 123.302 120.200 0.154 0.000 2.435 37 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 37 E C 1.916 178.597 176.600 0.135 0.000 1.029 37 E CA 0.562 57.046 56.400 0.139 0.000 0.865 37 E CB 0.162 29.960 29.700 0.164 0.000 0.833 37 E HN 0.776 nan 8.360 nan 0.000 0.510 38 M N -1.544 118.167 119.600 0.184 0.000 2.346 38 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 38 M C 1.736 178.072 176.300 0.061 0.000 1.064 38 M CA 1.347 56.771 55.300 0.207 0.000 1.083 38 M CB -0.310 32.525 32.600 0.393 0.000 1.399 38 M HN -0.096 nan 8.290 nan 0.000 0.435 39 M N 0.456 120.081 119.600 0.043 0.000 2.619 39 M HA 0.166 4.646 4.480 -0.000 0.000 0.251 39 M C 0.322 176.599 176.300 -0.039 0.000 1.106 39 M CA 0.523 55.811 55.300 -0.021 0.000 1.086 39 M CB -0.944 31.652 32.600 -0.006 0.000 1.465 39 M HN 0.252 nan 8.290 nan 0.000 0.506 40 E N 1.591 121.782 120.200 -0.015 0.000 2.438 40 E HA -0.038 4.312 4.350 -0.000 0.000 0.261 40 E C -1.363 175.176 176.600 -0.103 0.000 1.103 40 E CA -1.038 55.342 56.400 -0.034 0.000 0.959 40 E CB 0.162 29.864 29.700 0.003 0.000 0.958 40 E HN 0.087 nan 8.360 nan 0.000 0.447 41 P HA -0.175 nan 4.420 nan 0.000 0.216 41 P C 0.511 177.621 177.300 -0.316 0.000 1.154 41 P CA 1.392 64.355 63.100 -0.229 0.000 0.865 41 P CB 0.254 31.799 31.700 -0.257 0.000 0.789 42 C N 0.004 119.069 119.300 -0.391 0.000 2.469 42 C HA 0.315 4.775 4.460 -0.000 0.000 0.298 42 C C 0.831 175.744 174.990 -0.128 0.000 1.436 42 C CA -0.118 58.718 59.018 -0.304 0.000 1.783 42 C CB -2.001 25.468 27.740 -0.451 0.000 2.726 42 C HN 0.237 nan 8.230 nan 0.000 0.541 43 S N 1.149 116.786 115.700 -0.104 0.000 3.491 43 S HA -0.176 4.294 4.470 -0.000 0.000 0.371 43 S C 0.043 174.697 174.600 0.091 0.000 0.980 43 S CA 1.181 59.373 58.200 -0.014 0.000 1.204 43 S CB -1.061 62.113 63.200 -0.043 0.000 0.915 43 S HN 0.918 nan 8.310 nan 0.000 0.482 44 S N -1.376 114.369 115.700 0.075 0.000 2.547 44 S HA 0.536 5.006 4.470 -0.000 0.000 0.270 44 S C 0.482 175.156 174.600 0.124 0.000 1.150 44 S CA -0.085 58.191 58.200 0.126 0.000 0.850 44 S CB 1.806 65.081 63.200 0.125 0.000 1.118 44 S HN 0.521 nan 8.310 nan 0.000 0.461 45 V N 3.789 123.793 119.914 0.150 0.000 2.667 45 V HA 0.121 4.241 4.120 -0.000 0.000 0.252 45 V C 2.399 178.599 176.094 0.176 0.000 1.065 45 V CA 2.566 64.969 62.300 0.171 0.000 1.083 45 V CB -0.807 31.129 31.823 0.188 0.000 0.692 45 V HN 1.005 nan 8.190 nan 0.000 0.468 46 A N -0.287 122.627 122.820 0.155 0.000 2.024 46 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 46 A C 1.733 179.415 177.584 0.164 0.000 1.164 46 A CA 1.889 54.014 52.037 0.147 0.000 0.643 46 A CB -0.711 18.367 19.000 0.130 0.000 0.806 46 A HN 0.611 nan 8.150 nan 0.000 0.451 47 D N -0.442 120.070 120.400 0.187 0.000 2.315 47 D HA -0.136 4.504 4.640 -0.000 0.000 0.211 47 D C 2.064 178.491 176.300 0.212 0.000 0.977 47 D CA 0.931 55.098 54.000 0.278 0.000 0.894 47 D CB -0.179 40.750 40.800 0.215 0.000 0.910 47 D HN 0.542 nan 8.370 nan 0.000 0.490 48 R N -0.021 120.558 120.500 0.132 0.000 2.090 48 R HA 0.127 4.467 4.340 -0.000 0.000 0.219 48 R C 2.487 178.818 176.300 0.051 0.000 1.100 48 R CA 0.671 56.809 56.100 0.064 0.000 0.991 48 R CB -0.209 30.052 30.300 -0.064 0.000 0.893 48 R HN 0.333 nan 8.270 nan 0.000 0.443 49 I N -1.914 118.682 120.570 0.043 0.000 2.617 49 I HA 0.123 4.293 4.170 -0.000 0.000 0.256 49 I C 1.959 178.091 176.117 0.026 0.000 1.167 49 I CA 1.212 62.526 61.300 0.024 0.000 1.469 49 I CB -0.567 37.463 38.000 0.050 0.000 1.098 49 I HN -0.012 nan 8.210 nan 0.000 0.436 50 G N 1.838 110.675 108.800 0.062 0.000 2.511 50 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.216 50 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.216 50 G C 1.498 176.382 174.900 -0.027 0.000 1.218 50 G CA 1.217 46.330 45.100 0.020 0.000 0.788 50 G HN 0.513 nan 8.290 nan 0.000 0.560 51 F N 1.721 121.572 119.950 -0.164 0.000 2.134 51 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 51 F C 2.926 178.639 175.800 -0.145 0.000 1.097 51 F CA 1.849 59.732 58.000 -0.195 0.000 1.264 51 F CB -0.560 38.337 39.000 -0.171 0.000 1.001 51 F HN 0.206 nan 8.300 nan 0.000 0.479 52 S N 0.675 116.335 115.700 -0.067 0.000 2.359 52 S HA -0.299 4.171 4.470 -0.000 0.000 0.222 52 S C 2.150 176.597 174.600 -0.256 0.000 1.038 52 S CA 2.174 60.262 58.200 -0.186 0.000 1.051 52 S CB -0.454 62.715 63.200 -0.051 0.000 0.944 52 S HN 0.532 nan 8.310 nan 0.000 0.433 53 M N 0.316 119.812 119.600 -0.173 0.000 2.149 53 M HA -0.086 4.394 4.480 -0.000 0.000 0.261 53 M C 2.157 178.293 176.300 -0.273 0.000 1.064 53 M CA 1.519 56.721 55.300 -0.163 0.000 1.102 53 M CB -0.675 31.869 32.600 -0.093 0.000 1.369 53 M HN 0.394 nan 8.290 nan 0.000 0.408 54 I N -0.653 119.703 120.570 -0.357 0.000 2.110 54 I HA -0.258 3.912 4.170 -0.000 0.000 0.236 54 I C 2.779 178.628 176.117 -0.448 0.000 1.068 54 I CA 1.251 62.272 61.300 -0.466 0.000 1.333 54 I CB -0.638 37.071 38.000 -0.485 0.000 1.054 54 I HN 0.284 nan 8.210 nan 0.000 0.402 55 S N 0.577 115.920 115.700 -0.596 0.000 2.389 55 S HA -0.346 4.124 4.470 -0.000 0.000 0.231 55 S C 1.730 176.122 174.600 -0.348 0.000 1.052 55 S CA 2.545 60.390 58.200 -0.592 0.000 1.053 55 S CB -0.464 62.106 63.200 -1.048 0.000 0.886 55 S HN 0.496 nan 8.310 nan 0.000 0.456 56 D N 0.351 120.567 120.400 -0.307 0.000 2.077 56 D HA 0.050 4.690 4.640 -0.000 0.000 0.196 56 D C 2.110 178.319 176.300 -0.152 0.000 0.986 56 D CA 1.507 55.395 54.000 -0.186 0.000 0.829 56 D CB -0.546 40.169 40.800 -0.141 0.000 0.983 56 D HN 0.437 nan 8.370 nan 0.000 0.453 57 A N 0.206 122.909 122.820 -0.195 0.000 2.076 57 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 57 A C 2.042 179.531 177.584 -0.160 0.000 1.160 57 A CA 1.340 53.265 52.037 -0.187 0.000 0.653 57 A CB -0.498 18.242 19.000 -0.433 0.000 0.801 57 A HN 0.315 nan 8.150 nan 0.000 0.455 58 E N -0.119 119.980 120.200 -0.169 0.000 2.033 58 E HA -0.129 4.221 4.350 -0.000 0.000 0.189 58 E C 1.951 178.512 176.600 -0.064 0.000 0.979 58 E CA 1.073 57.416 56.400 -0.094 0.000 0.802 58 E CB -0.155 29.494 29.700 -0.085 0.000 0.763 58 E HN 0.616 nan 8.360 nan 0.000 0.449 59 K N 0.977 121.329 120.400 -0.080 0.000 2.103 59 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 59 K C 2.015 178.594 176.600 -0.035 0.000 1.048 59 K CA 1.020 57.275 56.287 -0.053 0.000 0.930 59 K CB -0.065 32.398 32.500 -0.061 0.000 0.716 59 K HN -0.026 nan 8.250 nan 0.000 0.444 60 K N -0.324 120.054 120.400 -0.037 0.000 2.442 60 K HA -0.043 4.277 4.320 -0.000 0.000 0.198 60 K C 0.982 177.581 176.600 -0.002 0.000 1.042 60 K CA 0.708 56.986 56.287 -0.015 0.000 0.958 60 K CB 0.126 32.623 32.500 -0.005 0.000 0.766 60 K HN 0.419 nan 8.250 nan 0.000 0.474 61 G N 1.376 110.171 108.800 -0.008 0.000 2.143 61 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 61 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 61 G C 0.598 175.512 174.900 0.024 0.000 0.991 61 G CA 0.212 45.315 45.100 0.005 0.000 0.689 61 G HN 0.252 nan 8.290 nan 0.000 0.522 62 L N -0.450 120.792 121.223 0.032 0.000 2.446 62 L HA 0.410 4.750 4.340 -0.000 0.000 0.219 62 L C 1.526 178.448 176.870 0.087 0.000 1.116 62 L CA 0.924 55.820 54.840 0.093 0.000 0.844 62 L CB -0.400 41.770 42.059 0.186 0.000 0.970 62 L HN 0.622 nan 8.230 nan 0.000 0.457 63 I N -3.072 117.502 120.570 0.008 0.000 2.994 63 I HA 0.567 4.737 4.170 -0.000 0.000 0.306 63 I C -1.315 174.854 176.117 0.086 0.000 1.195 63 I CA -0.918 60.399 61.300 0.028 0.000 1.001 63 I CB 2.595 40.521 38.000 -0.123 0.000 1.244 63 I HN -0.178 nan 8.210 nan 0.000 0.437 64 K N 3.458 123.936 120.400 0.130 0.000 2.535 64 K HA 0.469 4.789 4.320 -0.000 0.000 0.251 64 K C -2.835 173.710 176.600 -0.092 0.000 0.942 64 K CA -1.633 54.679 56.287 0.041 0.000 0.798 64 K CB 2.406 34.905 32.500 -0.001 0.000 1.267 64 K HN 0.338 nan 8.250 nan 0.000 0.434 65 P HA -0.235 nan 4.420 nan 0.000 0.261 65 P C 0.829 177.913 177.300 -0.360 0.000 1.140 65 P CA 1.895 64.532 63.100 -0.771 0.000 0.757 65 P CB 0.304 31.676 31.700 -0.547 0.000 0.735 66 G N 3.371 111.991 108.800 -0.300 0.000 2.623 66 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.241 66 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.241 66 G C 1.230 176.107 174.900 -0.040 0.000 1.114 66 G CA 0.746 45.779 45.100 -0.112 0.000 0.682 66 G HN 0.548 nan 8.290 nan 0.000 0.524 67 E N 0.666 120.840 120.200 -0.044 0.000 2.047 67 E HA 0.108 4.458 4.350 -0.000 0.000 0.191 67 E C 1.385 178.015 176.600 0.050 0.000 0.987 67 E CA 0.957 57.358 56.400 0.003 0.000 0.799 67 E CB -0.030 29.669 29.700 -0.003 0.000 0.752 67 E HN 0.505 nan 8.360 nan 0.000 0.449 68 S N 0.161 115.919 115.700 0.097 0.000 2.652 68 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 68 S C -0.196 174.507 174.600 0.171 0.000 1.243 68 S CA -0.689 57.602 58.200 0.153 0.000 0.999 68 S CB 2.017 65.335 63.200 0.197 0.000 0.973 68 S HN -0.059 nan 8.310 nan 0.000 0.544 69 V N 2.852 122.857 119.914 0.152 0.000 2.380 69 V HA 0.245 4.365 4.120 -0.000 0.000 0.268 69 V C -0.337 175.832 176.094 0.124 0.000 1.008 69 V CA -0.493 61.886 62.300 0.131 0.000 0.823 69 V CB 0.181 32.062 31.823 0.095 0.000 1.053 69 V HN 0.686 nan 8.190 nan 0.000 0.446 70 L N 4.851 126.128 121.223 0.089 0.000 2.543 70 L HA 0.324 4.664 4.340 -0.000 0.000 0.285 70 L C -0.209 176.705 176.870 0.074 0.000 1.236 70 L CA 0.862 55.730 54.840 0.046 0.000 0.871 70 L CB 0.071 42.072 42.059 -0.097 0.000 1.121 70 L HN 0.442 nan 8.230 nan 0.000 0.501 71 I N 1.502 122.129 120.570 0.095 0.000 2.994 71 I HA 0.633 4.803 4.170 -0.000 0.000 0.306 71 I C -0.860 175.307 176.117 0.083 0.000 1.195 71 I CA -0.728 60.620 61.300 0.079 0.000 1.001 71 I CB 2.414 40.457 38.000 0.071 0.000 1.244 71 I HN 0.479 nan 8.210 nan 0.000 0.437 72 E N 4.053 124.298 120.200 0.076 0.000 2.748 72 E HA 0.292 4.642 4.350 -0.000 0.000 0.320 72 E C -3.004 173.651 176.600 0.091 0.000 0.996 72 E CA -1.118 55.335 56.400 0.089 0.000 0.835 72 E CB 2.253 32.007 29.700 0.089 0.000 1.265 72 E HN 0.219 nan 8.360 nan 0.000 0.420 73 P HA 0.385 nan 4.420 nan 0.000 0.293 73 P C -0.863 176.523 177.300 0.143 0.000 1.313 73 P CA -0.242 62.917 63.100 0.100 0.000 0.787 73 P CB 1.444 33.189 31.700 0.075 0.000 0.910 74 T N 0.850 115.480 114.554 0.128 0.000 2.983 74 T HA 0.257 4.607 4.350 -0.000 0.000 0.357 74 T C 0.023 174.792 174.700 0.116 0.000 1.830 74 T CA -0.252 61.939 62.100 0.152 0.000 1.080 74 T CB 0.165 69.133 68.868 0.165 0.000 1.675 74 T HN 0.083 nan 8.240 nan 0.000 0.497 75 S N 1.227 116.997 115.700 0.116 0.000 2.559 75 S HA 0.391 4.861 4.470 -0.000 0.000 0.226 75 S C 1.089 175.745 174.600 0.093 0.000 1.030 75 S CA 0.141 58.396 58.200 0.091 0.000 0.956 75 S CB 0.556 63.803 63.200 0.079 0.000 0.900 75 S HN 0.991 nan 8.310 nan 0.000 0.510 76 G N 1.907 110.775 108.800 0.114 0.000 2.531 76 G HA2 0.183 4.143 3.960 -0.000 0.000 0.253 76 G HA3 0.183 4.143 3.960 -0.000 0.000 0.253 76 G C 0.520 175.482 174.900 0.104 0.000 1.439 76 G CA -0.319 44.849 45.100 0.113 0.000 1.056 76 G HN 0.206 nan 8.290 nan 0.000 0.555 77 N N -0.396 118.370 118.700 0.110 0.000 2.309 77 N HA -0.084 4.656 4.740 -0.000 0.000 0.182 77 N C 2.232 177.813 175.510 0.120 0.000 1.018 77 N CA 1.212 54.329 53.050 0.110 0.000 0.876 77 N CB -0.448 38.112 38.487 0.123 0.000 0.972 77 N HN 0.367 nan 8.380 nan 0.000 0.434 78 T N -0.066 114.555 114.554 0.111 0.000 2.897 78 T HA -0.086 4.264 4.350 -0.000 0.000 0.271 78 T C 1.867 176.632 174.700 0.107 0.000 1.084 78 T CA 1.220 63.383 62.100 0.104 0.000 1.123 78 T CB -0.487 68.428 68.868 0.079 0.000 0.865 78 T HN 0.406 nan 8.240 nan 0.000 0.496 79 G N 0.846 109.713 108.800 0.112 0.000 2.418 79 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 79 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 79 G C 1.652 176.634 174.900 0.138 0.000 1.158 79 G CA 0.700 45.868 45.100 0.113 0.000 0.771 79 G HN 0.449 nan 8.290 nan 0.000 0.545 80 V N 1.431 121.443 119.914 0.164 0.000 2.323 80 V HA -0.003 4.117 4.120 -0.000 0.000 0.244 80 V C 3.157 179.414 176.094 0.272 0.000 1.041 80 V CA 1.863 64.299 62.300 0.227 0.000 1.025 80 V CB -0.949 30.996 31.823 0.205 0.000 0.656 80 V HN 0.429 nan 8.190 nan 0.000 0.451 81 G N -0.444 108.509 108.800 0.255 0.000 2.475 81 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 81 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 81 G C 1.604 176.625 174.900 0.201 0.000 1.125 81 G CA 1.024 46.352 45.100 0.380 0.000 0.755 81 G HN 0.460 nan 8.290 nan 0.000 0.565 82 L N 0.144 121.410 121.223 0.072 0.000 2.127 82 L HA 0.149 4.489 4.340 -0.000 0.000 0.203 82 L C 3.367 180.166 176.870 -0.118 0.000 1.080 82 L CA 0.707 55.511 54.840 -0.060 0.000 0.768 82 L CB -0.302 41.745 42.059 -0.021 0.000 0.924 82 L HN 0.277 nan 8.230 nan 0.000 0.444 83 A N 0.959 123.760 122.820 -0.031 0.000 1.892 83 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 83 A C 2.091 179.420 177.584 -0.424 0.000 1.188 83 A CA 2.260 54.248 52.037 -0.082 0.000 0.631 83 A CB -0.971 18.106 19.000 0.129 0.000 0.822 83 A HN 0.580 nan 8.150 nan 0.000 0.447 84 F N -0.793 118.655 119.950 -0.837 0.000 2.512 84 F HA 0.083 4.610 4.527 -0.000 0.000 0.296 84 F C 1.863 177.430 175.800 -0.389 0.000 1.110 84 F CA 1.379 58.753 58.000 -1.044 0.000 1.446 84 F CB -0.785 37.615 39.000 -1.000 0.000 1.092 84 F HN 0.030 nan 8.300 nan 0.000 0.554 85 T N 0.648 114.586 114.554 -1.027 0.000 2.896 85 T HA 0.083 4.433 4.350 -0.000 0.000 0.263 85 T C 2.258 176.797 174.700 -0.269 0.000 1.050 85 T CA 1.118 62.776 62.100 -0.737 0.000 1.140 85 T CB -0.386 68.143 68.868 -0.564 0.000 0.877 85 T HN 0.411 nan 8.240 nan 0.000 0.457 86 A N 1.382 124.085 122.820 -0.195 0.000 1.968 86 A HA 0.343 4.663 4.320 -0.000 0.000 0.217 86 A C 2.589 180.194 177.584 0.035 0.000 1.169 86 A CA 1.446 53.496 52.037 0.021 0.000 0.638 86 A CB -0.927 18.082 19.000 0.014 0.000 0.812 86 A HN 0.468 nan 8.150 nan 0.000 0.446 87 A N 0.173 122.952 122.820 -0.068 0.000 1.865 87 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 87 A C 2.484 180.076 177.584 0.012 0.000 1.191 87 A CA 2.218 54.252 52.037 -0.005 0.000 0.623 87 A CB -1.052 17.930 19.000 -0.030 0.000 0.826 87 A HN 1.065 nan 8.150 nan 0.000 0.444 88 A N -0.991 121.816 122.820 -0.021 0.000 2.014 88 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 88 A C 1.903 179.488 177.584 0.002 0.000 1.163 88 A CA 1.389 53.428 52.037 0.004 0.000 0.652 88 A CB -0.219 18.780 19.000 -0.002 0.000 0.808 88 A HN 0.491 nan 8.150 nan 0.000 0.449 89 K N -0.674 119.735 120.400 0.016 0.000 2.387 89 K HA 0.245 4.565 4.320 -0.000 0.000 0.198 89 K C 0.517 177.035 176.600 -0.137 0.000 1.022 89 K CA 0.337 56.630 56.287 0.011 0.000 1.128 89 K CB 0.064 32.666 32.500 0.170 0.000 0.853 89 K HN 0.528 nan 8.250 nan 0.000 0.523 90 G N 2.095 110.843 108.800 -0.087 0.000 2.363 90 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.286 90 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.286 90 G C -0.965 173.761 174.900 -0.289 0.000 0.975 90 G CA 0.088 45.100 45.100 -0.146 0.000 1.309 90 G HN 0.262 nan 8.290 nan 0.000 0.491 91 Y N -0.284 119.995 120.300 -0.036 0.000 2.391 91 Y HA 0.489 5.039 4.550 0.000 0.000 0.341 91 Y C 0.547 176.437 175.900 -0.016 0.000 0.965 91 Y CA -1.145 56.932 58.100 -0.038 0.000 1.067 91 Y CB 1.765 40.185 38.460 -0.067 0.000 1.199 91 Y HN 0.324 nan 8.280 nan 0.000 0.450 92 K N 3.539 124.035 120.400 0.160 0.000 2.368 92 K HA 0.424 4.744 4.320 -0.000 0.000 0.282 92 K C -1.491 175.179 176.600 0.116 0.000 1.035 92 K CA -0.288 56.064 56.287 0.108 0.000 0.973 92 K CB 0.495 33.043 32.500 0.080 0.000 0.957 92 K HN 0.639 nan 8.250 nan 0.000 0.474 93 L N 5.566 126.844 121.223 0.091 0.000 2.370 93 L HA 0.571 4.911 4.340 -0.000 0.000 0.266 93 L C -1.341 175.571 176.870 0.070 0.000 1.002 93 L CA -0.532 54.352 54.840 0.073 0.000 0.818 93 L CB 1.807 43.903 42.059 0.060 0.000 1.325 93 L HN 0.615 nan 8.230 nan 0.000 0.418 94 I N 5.380 125.988 120.570 0.064 0.000 2.529 94 I HA 0.387 4.557 4.170 -0.000 0.000 0.284 94 I C -1.141 175.013 176.117 0.062 0.000 1.088 94 I CA -0.451 60.886 61.300 0.062 0.000 1.062 94 I CB 1.704 39.738 38.000 0.056 0.000 1.218 94 I HN 0.295 nan 8.210 nan 0.000 0.442 95 I N 5.128 125.738 120.570 0.066 0.000 2.330 95 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 95 I C 0.573 176.727 176.117 0.063 0.000 1.001 95 I CA -0.336 61.006 61.300 0.069 0.000 1.193 95 I CB 1.712 39.759 38.000 0.079 0.000 1.345 95 I HN 0.555 nan 8.210 nan 0.000 0.461 96 T N 5.410 120.001 114.554 0.060 0.000 2.845 96 T HA 0.818 5.168 4.350 -0.000 0.000 0.288 96 T C -0.260 174.473 174.700 0.054 0.000 0.980 96 T CA -0.702 61.429 62.100 0.051 0.000 1.071 96 T CB 1.357 70.251 68.868 0.043 0.000 0.941 96 T HN 0.610 nan 8.240 nan 0.000 0.487 97 M N 0.792 120.420 119.600 0.047 0.000 2.426 97 M HA 0.542 5.022 4.480 -0.000 0.000 0.289 97 M C -3.363 172.959 176.300 0.036 0.000 1.168 97 M CA -2.163 53.164 55.300 0.046 0.000 0.933 97 M CB 1.441 34.073 32.600 0.053 0.000 1.750 97 M HN 0.193 nan 8.290 nan 0.000 0.494 98 P HA 0.100 nan 4.420 nan 0.000 0.269 98 P C 0.319 177.634 177.300 0.024 0.000 1.211 98 P CA 0.196 63.311 63.100 0.025 0.000 0.781 98 P CB 0.586 32.300 31.700 0.023 0.000 0.877 99 A N 1.648 124.480 122.820 0.020 0.000 2.248 99 A HA -0.108 4.212 4.320 -0.000 0.000 0.210 99 A C 1.963 179.558 177.584 0.017 0.000 1.174 99 A CA 1.553 53.600 52.037 0.018 0.000 0.750 99 A CB -1.402 17.607 19.000 0.015 0.000 0.780 99 A HN 0.603 nan 8.150 nan 0.000 0.478 100 S N -0.578 115.133 115.700 0.019 0.000 2.335 100 S HA 0.003 4.473 4.470 -0.000 0.000 0.217 100 S C 0.892 175.504 174.600 0.020 0.000 1.032 100 S CA 0.537 58.748 58.200 0.018 0.000 0.985 100 S CB -0.605 62.606 63.200 0.018 0.000 0.896 100 S HN 0.306 nan 8.310 nan 0.000 0.445 101 M N 3.934 123.549 119.600 0.024 0.000 2.243 101 M HA 0.092 4.572 4.480 -0.000 0.000 0.365 101 M C 0.747 177.059 176.300 0.019 0.000 1.327 101 M CA -0.242 55.074 55.300 0.026 0.000 0.918 101 M CB -0.492 32.127 32.600 0.032 0.000 1.894 101 M HN 0.597 nan 8.290 nan 0.000 0.473 102 S N 2.080 117.789 115.700 0.016 0.000 2.536 102 S HA -0.101 4.369 4.470 -0.000 0.000 0.294 102 S C 1.092 175.694 174.600 0.003 0.000 1.289 102 S CA 0.275 58.480 58.200 0.008 0.000 1.035 102 S CB -0.236 62.965 63.200 0.001 0.000 0.783 102 S HN 0.767 nan 8.310 nan 0.000 0.497 103 T N 1.559 116.113 114.554 -0.000 0.000 3.035 103 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 103 T C 1.345 176.039 174.700 -0.010 0.000 1.109 103 T CA 1.488 63.587 62.100 -0.002 0.000 1.119 103 T CB -0.363 68.503 68.868 -0.003 0.000 0.900 103 T HN 0.754 nan 8.240 nan 0.000 0.503 104 E N 1.228 121.417 120.200 -0.018 0.000 2.072 104 E HA 0.019 4.369 4.350 -0.000 0.000 0.190 104 E C 2.211 178.794 176.600 -0.028 0.000 0.982 104 E CA 0.562 56.943 56.400 -0.031 0.000 0.803 104 E CB -0.180 29.493 29.700 -0.045 0.000 0.755 104 E HN 0.060 nan 8.360 nan 0.000 0.453 105 R N 0.627 121.115 120.500 -0.020 0.000 2.328 105 R HA 0.098 4.438 4.340 -0.000 0.000 0.207 105 R C 1.723 178.031 176.300 0.014 0.000 1.056 105 R CA 0.846 56.941 56.100 -0.008 0.000 1.016 105 R CB -0.072 30.226 30.300 -0.003 0.000 0.872 105 R HN 0.050 nan 8.270 nan 0.000 0.471 106 R N -0.753 119.752 120.500 0.009 0.000 2.128 106 R HA 0.123 4.463 4.340 -0.000 0.000 0.211 106 R C 1.592 177.898 176.300 0.010 0.000 1.067 106 R CA 0.501 56.611 56.100 0.018 0.000 1.010 106 R CB 0.083 30.391 30.300 0.014 0.000 0.922 106 R HN 0.101 nan 8.270 nan 0.000 0.457 107 I N 1.089 121.653 120.570 -0.009 0.000 2.113 107 I HA -0.280 3.890 4.170 -0.000 0.000 0.238 107 I C 2.423 178.513 176.117 -0.046 0.000 1.070 107 I CA 1.387 62.670 61.300 -0.028 0.000 1.332 107 I CB -0.984 36.991 38.000 -0.042 0.000 1.044 107 I HN 0.223 nan 8.210 nan 0.000 0.402 108 I N 0.567 121.107 120.570 -0.051 0.000 2.236 108 I HA -0.340 3.830 4.170 -0.000 0.000 0.249 108 I C 2.475 178.580 176.117 -0.021 0.000 1.102 108 I CA 1.597 62.851 61.300 -0.077 0.000 1.365 108 I CB 0.060 38.044 38.000 -0.026 0.000 1.051 108 I HN 0.202 nan 8.210 nan 0.000 0.420 109 L N -0.770 120.496 121.223 0.072 0.000 2.249 109 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 109 L C 2.288 179.237 176.870 0.131 0.000 1.090 109 L CA 0.504 55.447 54.840 0.172 0.000 0.802 109 L CB -0.279 41.865 42.059 0.141 0.000 0.947 109 L HN 0.194 nan 8.230 nan 0.000 0.453 110 L N -0.024 121.232 121.223 0.055 0.000 2.083 110 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 110 L C 2.829 179.710 176.870 0.018 0.000 1.083 110 L CA 1.113 55.977 54.840 0.040 0.000 0.752 110 L CB -0.641 41.427 42.059 0.014 0.000 0.899 110 L HN 0.240 nan 8.230 nan 0.000 0.433 111 A N -0.679 122.105 122.820 -0.060 0.000 2.076 111 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 111 A C 1.896 179.390 177.584 -0.151 0.000 1.160 111 A CA 1.406 53.345 52.037 -0.163 0.000 0.653 111 A CB -0.685 18.123 19.000 -0.318 0.000 0.801 111 A HN 0.454 nan 8.150 nan 0.000 0.455 112 F N -1.139 118.839 119.950 0.047 0.000 2.664 112 F HA 0.330 4.857 4.527 -0.000 0.000 0.303 112 F C 1.713 177.548 175.800 0.057 0.000 1.092 112 F CA 0.353 58.392 58.000 0.064 0.000 1.305 112 F CB 0.479 39.534 39.000 0.092 0.000 1.054 112 F HN 0.378 nan 8.300 nan 0.000 0.565 113 G N 0.990 109.908 108.800 0.198 0.000 2.143 113 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 113 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 113 G C 0.044 175.021 174.900 0.128 0.000 0.991 113 G CA 0.035 45.216 45.100 0.134 0.000 0.689 113 G HN 0.105 nan 8.290 nan 0.000 0.522 114 V N 0.892 120.897 119.914 0.152 0.000 2.446 114 V HA 0.186 4.306 4.120 -0.000 0.000 0.276 114 V C 1.189 177.337 176.094 0.090 0.000 1.030 114 V CA 0.452 62.827 62.300 0.125 0.000 1.033 114 V CB 1.507 33.419 31.823 0.147 0.000 0.993 114 V HN 0.468 nan 8.190 nan 0.000 0.477 115 E N 5.354 125.600 120.200 0.076 0.000 2.053 115 E HA 0.092 4.442 4.350 -0.000 0.000 0.297 115 E C 0.078 176.712 176.600 0.057 0.000 1.173 115 E CA -0.332 56.105 56.400 0.060 0.000 1.219 115 E CB 0.088 29.821 29.700 0.054 0.000 1.103 115 E HN 0.654 nan 8.360 nan 0.000 0.476 116 L N 3.706 124.964 121.223 0.058 0.000 2.499 116 L HA 0.079 4.419 4.340 -0.000 0.000 0.273 116 L C -0.841 176.055 176.870 0.043 0.000 1.195 116 L CA -0.180 54.693 54.840 0.054 0.000 0.882 116 L CB 0.680 42.772 42.059 0.053 0.000 1.133 116 L HN 0.153 nan 8.230 nan 0.000 0.483 117 V N 6.671 126.610 119.914 0.042 0.000 2.444 117 V HA 0.355 4.475 4.120 -0.000 0.000 0.294 117 V C 0.127 176.240 176.094 0.032 0.000 1.022 117 V CA -0.575 61.746 62.300 0.034 0.000 0.850 117 V CB 1.668 33.511 31.823 0.033 0.000 0.992 117 V HN 0.598 nan 8.190 nan 0.000 0.426 118 L N 4.731 125.970 121.223 0.027 0.000 2.357 118 L HA 0.716 5.056 4.340 -0.000 0.000 0.273 118 L C 0.746 177.629 176.870 0.021 0.000 1.080 118 L CA -0.035 54.819 54.840 0.025 0.000 0.803 118 L CB 1.810 43.883 42.059 0.022 0.000 1.174 118 L HN 0.855 nan 8.230 nan 0.000 0.443 119 T N -3.106 111.460 114.554 0.020 0.000 2.773 119 T HA 0.240 4.590 4.350 -0.000 0.000 0.278 119 T C -0.460 174.248 174.700 0.014 0.000 1.011 119 T CA -0.899 61.210 62.100 0.016 0.000 1.014 119 T CB 1.516 70.393 68.868 0.016 0.000 1.293 119 T HN 0.470 nan 8.240 nan 0.000 0.554 120 D N 1.666 122.072 120.400 0.010 0.000 2.412 120 D HA 0.141 4.781 4.640 -0.000 0.000 0.257 120 D C -1.715 174.591 176.300 0.010 0.000 1.217 120 D CA -1.240 52.766 54.000 0.009 0.000 0.897 120 D CB 1.190 41.993 40.800 0.006 0.000 1.132 120 D HN 0.210 nan 8.370 nan 0.000 0.493 121 P HA 0.066 nan 4.420 nan 0.000 0.252 121 P C 0.049 177.355 177.300 0.009 0.000 1.265 121 P CA 0.282 63.389 63.100 0.012 0.000 0.775 121 P CB 0.455 32.162 31.700 0.012 0.000 1.128 122 A N -0.777 122.048 122.820 0.007 0.000 2.211 122 A HA 0.119 4.439 4.320 -0.000 0.000 0.208 122 A C 1.783 179.369 177.584 0.004 0.000 1.250 122 A CA 0.249 52.289 52.037 0.005 0.000 0.935 122 A CB -0.050 18.953 19.000 0.004 0.000 0.982 122 A HN 0.018 nan 8.150 nan 0.000 0.490 123 K N -0.090 120.312 120.400 0.003 0.000 2.432 123 K HA 0.261 4.581 4.320 -0.000 0.000 0.196 123 K C 1.371 177.972 176.600 0.001 0.000 1.038 123 K CA 0.467 56.754 56.287 0.000 0.000 0.986 123 K CB -0.052 32.447 32.500 -0.001 0.000 0.782 123 K HN 0.568 nan 8.250 nan 0.000 0.485 124 G N 1.782 110.586 108.800 0.006 0.000 2.556 124 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.283 124 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.283 124 G C 0.681 175.589 174.900 0.013 0.000 1.177 124 G CA 0.268 45.375 45.100 0.011 0.000 0.978 124 G HN 0.032 nan 8.290 nan 0.000 0.554 125 M N 0.917 120.525 119.600 0.013 0.000 2.200 125 M HA 0.070 4.550 4.480 -0.000 0.000 0.265 125 M C 2.578 178.875 176.300 -0.006 0.000 1.066 125 M CA 2.190 57.498 55.300 0.013 0.000 1.127 125 M CB -1.204 31.406 32.600 0.016 0.000 1.379 125 M HN 0.629 nan 8.290 nan 0.000 0.420 126 K N -0.821 119.568 120.400 -0.019 0.000 2.063 126 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 126 K C 1.946 178.536 176.600 -0.016 0.000 1.048 126 K CA 1.509 57.778 56.287 -0.030 0.000 0.928 126 K CB -0.709 31.771 32.500 -0.034 0.000 0.713 126 K HN 0.458 nan 8.250 nan 0.000 0.442 127 G N 1.149 109.946 108.800 -0.007 0.000 2.448 127 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 127 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 127 G C 1.567 176.470 174.900 0.005 0.000 1.127 127 G CA 0.971 46.070 45.100 -0.001 0.000 0.766 127 G HN 0.365 nan 8.290 nan 0.000 0.552 128 A N 0.819 123.645 122.820 0.009 0.000 1.843 128 A HA 0.209 4.529 4.320 -0.000 0.000 0.213 128 A C 2.344 179.937 177.584 0.014 0.000 1.202 128 A CA 0.934 52.982 52.037 0.019 0.000 0.607 128 A CB -0.374 18.644 19.000 0.030 0.000 0.847 128 A HN 0.273 nan 8.150 nan 0.000 0.445 129 I N 0.054 120.626 120.570 0.005 0.000 2.248 129 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 129 I C 2.973 179.085 176.117 -0.008 0.000 1.107 129 I CA 1.017 62.315 61.300 -0.003 0.000 1.373 129 I CB -0.448 37.535 38.000 -0.029 0.000 1.055 129 I HN 0.419 nan 8.210 nan 0.000 0.418 130 A N 0.944 123.757 122.820 -0.012 0.000 1.842 130 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 130 A C 2.342 179.924 177.584 -0.003 0.000 1.206 130 A CA 1.846 53.876 52.037 -0.011 0.000 0.630 130 A CB -0.654 18.340 19.000 -0.011 0.000 0.839 130 A HN 0.196 nan 8.150 nan 0.000 0.447 131 K N -0.388 120.014 120.400 0.003 0.000 2.059 131 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 131 K C 2.302 178.910 176.600 0.013 0.000 1.050 131 K CA 1.633 57.926 56.287 0.009 0.000 0.927 131 K CB -1.036 31.472 32.500 0.014 0.000 0.714 131 K HN 0.511 nan 8.250 nan 0.000 0.447 132 A N 1.556 124.386 122.820 0.016 0.000 1.837 132 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 132 A C 2.116 179.707 177.584 0.012 0.000 1.210 132 A CA 2.281 54.331 52.037 0.022 0.000 0.632 132 A CB -0.845 18.172 19.000 0.028 0.000 0.843 132 A HN 0.480 nan 8.150 nan 0.000 0.448 133 E N -0.817 119.384 120.200 0.001 0.000 2.086 133 E HA -0.285 4.065 4.350 -0.000 0.000 0.200 133 E C 2.109 178.704 176.600 -0.007 0.000 1.012 133 E CA 1.468 57.863 56.400 -0.009 0.000 0.812 133 E CB -0.262 29.427 29.700 -0.018 0.000 0.743 133 E HN 0.792 nan 8.360 nan 0.000 0.453 134 E N 0.621 120.819 120.200 -0.004 0.000 2.035 134 E HA -0.242 4.108 4.350 -0.000 0.000 0.204 134 E C 2.104 178.706 176.600 0.003 0.000 1.025 134 E CA 1.478 57.877 56.400 -0.002 0.000 0.835 134 E CB -0.033 29.668 29.700 0.001 0.000 0.764 134 E HN 0.147 nan 8.360 nan 0.000 0.457 135 I N 1.156 121.732 120.570 0.009 0.000 2.399 135 I HA -0.257 3.913 4.170 -0.000 0.000 0.254 135 I C 2.567 178.693 176.117 0.015 0.000 1.146 135 I CA 0.855 62.164 61.300 0.015 0.000 1.412 135 I CB -1.230 36.784 38.000 0.023 0.000 1.076 135 I HN 0.318 nan 8.210 nan 0.000 0.432 136 L N 1.613 122.840 121.223 0.008 0.000 2.023 136 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 136 L C 2.587 179.454 176.870 -0.005 0.000 1.073 136 L CA 2.145 56.986 54.840 0.001 0.000 0.745 136 L CB -0.882 41.168 42.059 -0.015 0.000 0.900 136 L HN 0.137 nan 8.230 nan 0.000 0.435 137 A N -0.711 122.104 122.820 -0.010 0.000 2.070 137 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 137 A C 2.235 179.817 177.584 -0.003 0.000 1.159 137 A CA 1.922 53.953 52.037 -0.011 0.000 0.656 137 A CB -0.510 18.482 19.000 -0.013 0.000 0.800 137 A HN 0.572 nan 8.150 nan 0.000 0.453 138 K N -0.712 119.689 120.400 0.002 0.000 2.067 138 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 138 K C 0.136 176.743 176.600 0.011 0.000 1.048 138 K CA 1.002 57.293 56.287 0.006 0.000 0.954 138 K CB -0.151 32.354 32.500 0.008 0.000 0.737 138 K HN 0.311 nan 8.250 nan 0.000 0.444 139 T N 3.093 117.656 114.554 0.015 0.000 2.794 139 T HA 0.085 4.435 4.350 -0.000 0.000 0.296 139 T C -2.012 172.702 174.700 0.022 0.000 0.949 139 T CA -1.319 60.794 62.100 0.022 0.000 1.101 139 T CB 1.379 70.267 68.868 0.033 0.000 0.905 139 T HN -0.066 nan 8.240 nan 0.000 0.516 140 P HA -0.101 nan 4.420 nan 0.000 0.213 140 P C 0.966 178.285 177.300 0.031 0.000 1.170 140 P CA 1.079 64.192 63.100 0.022 0.000 0.902 140 P CB 0.193 31.905 31.700 0.021 0.000 0.789 141 N N -0.762 117.964 118.700 0.044 0.000 2.320 141 N HA 0.122 4.862 4.740 -0.000 0.000 0.237 141 N C 0.708 176.274 175.510 0.093 0.000 1.129 141 N CA 0.085 53.175 53.050 0.066 0.000 0.854 141 N CB 0.271 38.798 38.487 0.066 0.000 1.083 141 N HN 0.086 nan 8.380 nan 0.000 0.504 142 G N 0.253 109.098 108.800 0.074 0.000 2.544 142 G HA2 0.146 4.106 3.960 -0.000 0.000 0.242 142 G HA3 0.146 4.106 3.960 -0.000 0.000 0.242 142 G C -1.230 173.744 174.900 0.124 0.000 1.247 142 G CA 0.123 45.277 45.100 0.089 0.000 0.840 142 G HN 0.223 nan 8.290 nan 0.000 0.578 143 Y N 1.419 121.722 120.300 0.005 0.000 2.354 143 Y HA 0.511 5.061 4.550 -0.000 0.000 0.330 143 Y C -0.458 175.435 175.900 -0.013 0.000 1.011 143 Y CA -1.363 56.731 58.100 -0.009 0.000 1.099 143 Y CB 2.250 40.695 38.460 -0.026 0.000 1.179 143 Y HN 0.526 nan 8.280 nan 0.000 0.442 144 M N 7.126 126.661 119.600 -0.108 0.000 2.077 144 M HA 0.353 4.833 4.480 -0.000 0.000 0.348 144 M C -0.777 175.577 176.300 0.091 0.000 1.252 144 M CA 0.269 55.571 55.300 0.002 0.000 1.096 144 M CB 0.433 32.988 32.600 -0.074 0.000 1.568 144 M HN 0.878 nan 8.290 nan 0.000 0.456 145 L N 2.541 123.901 121.223 0.228 0.000 2.023 145 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 145 L C 0.363 177.327 176.870 0.157 0.000 1.073 145 L CA 0.467 55.449 54.840 0.237 0.000 0.745 145 L CB -0.458 41.680 42.059 0.132 0.000 0.900 145 L HN 0.754 nan 8.230 nan 0.000 0.435 146 Q N 0.423 120.312 119.800 0.149 0.000 2.438 146 Q HA -0.250 4.090 4.340 -0.000 0.000 0.356 146 Q C 0.855 176.976 176.000 0.203 0.000 1.438 146 Q CA 0.593 56.510 55.803 0.189 0.000 0.973 146 Q CB -1.078 27.745 28.738 0.141 0.000 1.151 146 Q HN 0.625 nan 8.270 nan 0.000 0.328 147 Q N -0.464 119.454 119.800 0.197 0.000 2.368 147 Q HA -0.162 4.178 4.340 -0.000 0.000 0.210 147 Q C 0.720 176.698 176.000 -0.037 0.000 0.982 147 Q CA 1.693 57.519 55.803 0.037 0.000 0.884 147 Q CB -0.092 28.596 28.738 -0.084 0.000 0.933 147 Q HN 0.659 nan 8.270 nan 0.000 0.460 148 F N 1.113 121.126 119.950 0.105 0.000 2.569 148 F HA 0.102 4.629 4.527 -0.000 0.000 0.295 148 F C 1.999 177.863 175.800 0.107 0.000 1.115 148 F CA 0.480 58.553 58.000 0.121 0.000 1.450 148 F CB 0.313 39.431 39.000 0.197 0.000 1.107 148 F HN 0.038 nan 8.300 nan 0.000 0.563 149 E N -0.679 119.680 120.200 0.265 0.000 2.175 149 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 149 E C 0.499 177.164 176.600 0.109 0.000 0.934 149 E CA 0.031 56.529 56.400 0.164 0.000 0.870 149 E CB -0.779 28.998 29.700 0.128 0.000 0.838 149 E HN 0.116 nan 8.360 nan 0.000 0.474 150 N N 2.751 121.513 118.700 0.102 0.000 2.356 150 N HA -0.044 4.696 4.740 -0.000 0.000 0.252 150 N C -1.897 173.648 175.510 0.058 0.000 1.241 150 N CA -0.672 52.422 53.050 0.074 0.000 0.861 150 N CB 1.338 39.870 38.487 0.075 0.000 1.075 150 N HN -0.190 nan 8.380 nan 0.000 0.461 151 P HA 0.114 nan 4.420 nan 0.000 0.235 151 P C 0.692 178.008 177.300 0.026 0.000 1.177 151 P CA 0.452 63.572 63.100 0.033 0.000 0.785 151 P CB 0.180 31.891 31.700 0.018 0.000 0.885 152 A N 0.507 123.335 122.820 0.013 0.000 1.978 152 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 152 A C 2.277 179.866 177.584 0.009 0.000 1.170 152 A CA 1.894 53.926 52.037 -0.007 0.000 0.636 152 A CB -1.636 17.340 19.000 -0.040 0.000 0.810 152 A HN 0.155 nan 8.150 nan 0.000 0.448 153 N N 0.535 119.253 118.700 0.031 0.000 2.020 153 N HA -0.160 4.580 4.740 -0.000 0.000 0.199 153 N C -0.694 174.908 175.510 0.154 0.000 1.059 153 N CA 2.386 55.478 53.050 0.069 0.000 0.877 153 N CB -1.115 37.410 38.487 0.064 0.000 1.078 153 N HN 0.307 nan 8.380 nan 0.000 0.452 154 P HA -0.124 nan 4.420 nan 0.000 0.222 154 P C 1.285 178.707 177.300 0.204 0.000 1.147 154 P CA 1.329 64.574 63.100 0.241 0.000 0.790 154 P CB 0.007 31.797 31.700 0.149 0.000 0.780 155 K N 0.085 120.551 120.400 0.111 0.000 1.978 155 K HA -0.183 4.137 4.320 -0.000 0.000 0.214 155 K C 2.145 178.809 176.600 0.107 0.000 1.049 155 K CA 1.399 57.745 56.287 0.098 0.000 0.939 155 K CB -0.844 31.677 32.500 0.035 0.000 0.721 155 K HN -0.125 nan 8.250 nan 0.000 0.441 156 I N 1.820 122.393 120.570 0.005 0.000 2.181 156 I HA -0.353 3.817 4.170 -0.000 0.000 0.247 156 I C 1.989 178.040 176.117 -0.110 0.000 1.081 156 I CA 1.884 63.137 61.300 -0.079 0.000 1.340 156 I CB -0.392 37.508 38.000 -0.166 0.000 1.036 156 I HN 0.368 nan 8.210 nan 0.000 0.417 157 H N -1.857 117.263 119.070 0.082 0.000 2.457 157 H HA -0.157 4.399 4.556 0.000 0.000 0.294 157 H C 1.832 177.183 175.328 0.038 0.000 1.064 157 H CA 1.688 57.777 56.048 0.068 0.000 1.330 157 H CB -0.433 29.394 29.762 0.108 0.000 1.395 157 H HN 0.533 nan 8.280 nan 0.000 0.541 158 Y N 1.761 122.100 120.300 0.065 0.000 2.457 158 Y HA -0.055 4.495 4.550 -0.000 0.000 0.292 158 Y C 1.632 177.442 175.900 -0.151 0.000 1.125 158 Y CA 0.945 59.048 58.100 0.006 0.000 1.254 158 Y CB 0.422 38.910 38.460 0.047 0.000 1.012 158 Y HN 0.126 nan 8.280 nan 0.000 0.555 159 E N -1.493 118.647 120.200 -0.100 0.000 2.431 159 E HA 0.034 4.384 4.350 -0.000 0.000 0.200 159 E C 1.467 177.923 176.600 -0.241 0.000 0.995 159 E CA 1.042 57.327 56.400 -0.192 0.000 0.915 159 E CB 0.371 30.061 29.700 -0.018 0.000 0.930 159 E HN 0.547 nan 8.360 nan 0.000 0.496 160 T N -3.052 111.388 114.554 -0.188 0.000 3.400 160 T HA 0.014 4.364 4.350 -0.000 0.000 0.228 160 T C 2.078 176.705 174.700 -0.121 0.000 0.992 160 T CA 0.598 62.612 62.100 -0.144 0.000 1.222 160 T CB -0.529 68.295 68.868 -0.074 0.000 1.236 160 T HN -0.162 nan 8.240 nan 0.000 0.357 161 T N 2.119 116.658 114.554 -0.024 0.000 2.597 161 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 161 T C 2.147 176.819 174.700 -0.047 0.000 1.053 161 T CA 2.083 64.215 62.100 0.055 0.000 1.165 161 T CB -1.420 67.616 68.868 0.279 0.000 0.863 161 T HN 0.647 nan 8.240 nan 0.000 0.427 162 G N 2.788 111.518 108.800 -0.117 0.000 2.672 162 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 162 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 162 G C -0.644 174.153 174.900 -0.172 0.000 1.238 162 G CA 1.274 46.264 45.100 -0.182 0.000 0.791 162 G HN 0.406 nan 8.290 nan 0.000 0.606 163 P HA -0.057 nan 4.420 nan 0.000 0.214 163 P C 1.693 179.009 177.300 0.028 0.000 1.163 163 P CA 1.665 64.613 63.100 -0.254 0.000 0.889 163 P CB -0.118 31.310 31.700 -0.454 0.000 0.790 164 E N -0.758 119.415 120.200 -0.044 0.000 2.114 164 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 164 E C 1.999 178.613 176.600 0.024 0.000 1.008 164 E CA 1.116 57.512 56.400 -0.007 0.000 0.810 164 E CB -0.624 29.067 29.700 -0.014 0.000 0.739 164 E HN 0.278 nan 8.360 nan 0.000 0.456 165 I N 0.143 120.737 120.570 0.039 0.000 2.233 165 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 165 I C 2.400 178.588 176.117 0.119 0.000 1.093 165 I CA 0.836 62.164 61.300 0.047 0.000 1.380 165 I CB -0.361 37.627 38.000 -0.020 0.000 1.067 165 I HN 0.368 nan 8.210 nan 0.000 0.413 166 W N 2.761 124.056 121.300 -0.008 0.000 2.329 166 W HA -0.320 4.340 4.660 -0.000 0.000 0.324 166 W C 2.558 179.081 176.519 0.006 0.000 1.222 166 W CA 1.845 59.204 57.345 0.023 0.000 1.270 166 W CB -0.227 29.320 29.460 0.145 0.000 1.167 166 W HN 0.036 nan 8.180 nan 0.000 0.467 167 K N 0.394 120.839 120.400 0.074 0.000 2.281 167 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 167 K C 2.060 178.582 176.600 -0.129 0.000 1.046 167 K CA 1.750 57.985 56.287 -0.087 0.000 0.938 167 K CB -0.678 31.839 32.500 0.028 0.000 0.737 167 K HN 0.217 nan 8.250 nan 0.000 0.458 168 G N 0.119 108.868 108.800 -0.085 0.000 2.434 168 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.214 168 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.214 168 G C 1.443 176.259 174.900 -0.140 0.000 1.202 168 G CA 1.264 46.306 45.100 -0.096 0.000 0.788 168 G HN 0.507 nan 8.290 nan 0.000 0.539 169 T N -1.600 112.861 114.554 -0.155 0.000 3.160 169 T HA 0.331 4.681 4.350 -0.000 0.000 0.257 169 T C 1.774 176.315 174.700 -0.265 0.000 1.147 169 T CA 0.949 62.946 62.100 -0.171 0.000 1.064 169 T CB -0.284 68.511 68.868 -0.120 0.000 0.949 169 T HN 1.432 nan 8.240 nan 0.000 0.526 170 G N 0.752 109.339 108.800 -0.355 0.000 2.273 170 G HA2 0.088 4.048 3.960 -0.000 0.000 0.280 170 G HA3 0.088 4.048 3.960 -0.000 0.000 0.280 170 G C 1.115 175.627 174.900 -0.646 0.000 1.047 170 G CA 0.423 45.270 45.100 -0.421 0.000 0.869 170 G HN 1.737 nan 8.290 nan 0.000 0.502 171 G N -0.876 107.213 108.800 -1.185 0.000 2.245 171 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 171 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 171 G C 1.263 175.779 174.900 -0.641 0.000 0.985 171 G CA 1.236 45.317 45.100 -1.698 0.000 0.625 171 G HN 0.933 nan 8.290 nan 0.000 0.536 172 K N 0.256 120.440 120.400 -0.359 0.000 2.504 172 K HA 0.227 4.547 4.320 -0.000 0.000 0.195 172 K C 1.460 178.018 176.600 -0.069 0.000 1.036 172 K CA -0.044 56.155 56.287 -0.146 0.000 0.984 172 K CB 0.031 32.467 32.500 -0.105 0.000 0.788 172 K HN 0.693 nan 8.250 nan 0.000 0.488 173 I N 2.171 122.710 120.570 -0.052 0.000 2.845 173 I HA -0.200 3.970 4.170 -0.000 0.000 0.296 173 I C 0.114 176.252 176.117 0.034 0.000 1.216 173 I CA 0.749 62.068 61.300 0.032 0.000 1.438 173 I CB 0.556 38.635 38.000 0.130 0.000 1.342 173 I HN 0.054 nan 8.210 nan 0.000 0.577 174 D N 4.722 125.082 120.400 -0.066 0.000 2.455 174 D HA 0.283 4.923 4.640 -0.000 0.000 0.228 174 D C 0.147 176.376 176.300 -0.119 0.000 1.070 174 D CA 0.372 54.288 54.000 -0.141 0.000 0.881 174 D CB 0.872 41.483 40.800 -0.315 0.000 1.087 174 D HN 0.642 nan 8.370 nan 0.000 0.498 175 G N -0.113 108.636 108.800 -0.085 0.000 2.759 175 G HA2 0.413 4.373 3.960 -0.000 0.000 0.297 175 G HA3 0.413 4.373 3.960 -0.000 0.000 0.297 175 G C -1.951 173.198 174.900 0.415 0.000 1.434 175 G CA -0.687 44.549 45.100 0.227 0.000 0.980 175 G HN -0.056 nan 8.290 nan 0.000 0.531 176 F N 3.148 123.282 119.950 0.307 0.000 2.402 176 F HA 0.648 5.175 4.527 -0.000 0.000 0.355 176 F C -0.468 175.514 175.800 0.303 0.000 1.123 176 F CA -1.385 56.764 58.000 0.249 0.000 1.021 176 F CB 1.812 40.916 39.000 0.173 0.000 1.160 176 F HN 0.276 nan 8.300 nan 0.000 0.451 177 V N 5.385 125.269 119.914 -0.051 0.000 2.370 177 V HA 0.572 4.692 4.120 -0.000 0.000 0.279 177 V C -0.306 175.538 176.094 -0.417 0.000 1.029 177 V CA -0.387 61.831 62.300 -0.137 0.000 0.870 177 V CB 1.159 32.973 31.823 -0.014 0.000 0.984 177 V HN 0.798 nan 8.190 nan 0.000 0.451 178 S N 3.511 118.981 115.700 -0.385 0.000 2.540 178 S HA 0.736 5.206 4.470 -0.000 0.000 0.275 178 S C -0.073 174.420 174.600 -0.178 0.000 1.123 178 S CA -0.169 57.821 58.200 -0.350 0.000 0.907 178 S CB 1.733 64.618 63.200 -0.525 0.000 1.081 178 S HN 1.053 nan 8.310 nan 0.000 0.476 179 G N 2.927 111.648 108.800 -0.130 0.000 2.390 179 G HA2 0.537 4.497 3.960 -0.000 0.000 0.270 179 G HA3 0.537 4.497 3.960 -0.000 0.000 0.270 179 G C -0.507 174.339 174.900 -0.089 0.000 1.211 179 G CA -0.541 44.499 45.100 -0.100 0.000 0.842 179 G HN 0.762 nan 8.290 nan 0.000 0.519 180 I N 2.946 123.468 120.570 -0.079 0.000 2.291 180 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 180 I C 1.291 177.370 176.117 -0.065 0.000 1.050 180 I CA -0.209 61.048 61.300 -0.071 0.000 1.245 180 I CB 1.407 39.370 38.000 -0.060 0.000 1.405 180 I HN 0.634 nan 8.210 nan 0.000 0.478 181 G N 3.113 111.871 108.800 -0.069 0.000 2.651 181 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.226 181 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.226 181 G C 1.294 176.121 174.900 -0.122 0.000 1.542 181 G CA 0.853 45.916 45.100 -0.062 0.000 0.868 181 G HN 0.499 nan 8.290 nan 0.000 0.588 182 T N -2.289 112.116 114.554 -0.248 0.000 3.081 182 T HA 0.360 4.710 4.350 -0.000 0.000 0.255 182 T C 1.924 176.541 174.700 -0.138 0.000 1.113 182 T CA 1.081 62.943 62.100 -0.397 0.000 1.082 182 T CB 0.156 68.663 68.868 -0.601 0.000 0.939 182 T HN 1.688 nan 8.240 nan 0.000 0.506 183 G N 0.275 109.016 108.800 -0.098 0.000 2.179 183 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 183 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 183 G C 1.207 176.088 174.900 -0.031 0.000 0.977 183 G CA 0.146 45.218 45.100 -0.047 0.000 0.641 183 G HN 0.931 nan 8.290 nan 0.000 0.533 184 G N -0.092 108.680 108.800 -0.046 0.000 2.459 184 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.217 184 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.217 184 G C 1.681 176.539 174.900 -0.071 0.000 1.183 184 G CA 2.437 47.548 45.100 0.017 0.000 0.776 184 G HN 0.647 nan 8.290 nan 0.000 0.552 185 T N 1.140 115.486 114.554 -0.346 0.000 2.595 185 T HA -0.173 4.177 4.350 -0.000 0.000 0.264 185 T C 2.300 176.961 174.700 -0.065 0.000 1.058 185 T CA 1.304 63.041 62.100 -0.606 0.000 1.166 185 T CB -0.300 68.310 68.868 -0.429 0.000 0.863 185 T HN 0.144 nan 8.240 nan 0.000 0.415 186 I N 1.152 121.725 120.570 0.005 0.000 2.145 186 I HA -0.247 3.923 4.170 -0.000 0.000 0.244 186 I C 2.305 178.538 176.117 0.194 0.000 1.075 186 I CA 1.742 63.120 61.300 0.129 0.000 1.332 186 I CB -0.705 37.300 38.000 0.009 0.000 1.033 186 I HN 0.277 nan 8.210 nan 0.000 0.410 187 T N 0.087 114.709 114.554 0.113 0.000 2.590 187 T HA -0.023 4.327 4.350 -0.000 0.000 0.257 187 T C 1.768 176.572 174.700 0.172 0.000 1.080 187 T CA 1.312 63.485 62.100 0.122 0.000 1.180 187 T CB -1.379 67.540 68.868 0.085 0.000 0.865 187 T HN 0.529 nan 8.240 nan 0.000 0.403 188 G N 1.648 110.562 108.800 0.191 0.000 2.777 188 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 188 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 188 G C 1.879 176.965 174.900 0.309 0.000 1.295 188 G CA 1.494 46.767 45.100 0.288 0.000 0.800 188 G HN 0.613 nan 8.290 nan 0.000 0.637 189 A N 0.561 123.533 122.820 0.253 0.000 1.986 189 A HA 0.084 4.404 4.320 -0.000 0.000 0.220 189 A C 2.705 180.319 177.584 0.051 0.000 1.171 189 A CA 2.380 54.482 52.037 0.109 0.000 0.640 189 A CB -1.138 17.891 19.000 0.049 0.000 0.811 189 A HN 0.772 nan 8.150 nan 0.000 0.451 190 G N -0.370 108.535 108.800 0.174 0.000 2.433 190 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 190 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 190 G C 1.634 176.608 174.900 0.124 0.000 1.186 190 G CA 1.202 46.410 45.100 0.182 0.000 0.779 190 G HN 0.598 nan 8.290 nan 0.000 0.543 191 K N -0.584 119.925 120.400 0.182 0.000 2.063 191 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 191 K C 2.194 178.908 176.600 0.191 0.000 1.048 191 K CA 1.524 57.924 56.287 0.188 0.000 0.928 191 K CB -0.388 32.255 32.500 0.238 0.000 0.713 191 K HN 0.392 nan 8.250 nan 0.000 0.442 192 Y N 1.346 121.691 120.300 0.075 0.000 2.224 192 Y HA -0.158 4.392 4.550 0.000 0.000 0.289 192 Y C 1.672 177.389 175.900 -0.304 0.000 1.146 192 Y CA 1.385 59.356 58.100 -0.215 0.000 1.182 192 Y CB -0.021 38.107 38.460 -0.553 0.000 0.983 192 Y HN 0.015 nan 8.280 nan 0.000 0.524 193 L N -0.145 120.909 121.223 -0.281 0.000 2.044 193 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 193 L C 2.500 179.118 176.870 -0.420 0.000 1.075 193 L CA 1.171 55.750 54.840 -0.435 0.000 0.747 193 L CB -0.568 41.378 42.059 -0.187 0.000 0.903 193 L HN 0.043 nan 8.230 nan 0.000 0.435 194 K N 0.567 120.837 120.400 -0.215 0.000 2.103 194 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 194 K C 1.822 178.287 176.600 -0.224 0.000 1.048 194 K CA 1.390 57.582 56.287 -0.158 0.000 0.930 194 K CB -0.207 32.254 32.500 -0.064 0.000 0.716 194 K HN 0.446 nan 8.250 nan 0.000 0.444 195 E N 0.350 120.383 120.200 -0.279 0.000 2.338 195 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 195 E C 1.557 177.895 176.600 -0.438 0.000 1.007 195 E CA 0.572 56.800 56.400 -0.287 0.000 0.849 195 E CB 0.252 29.819 29.700 -0.222 0.000 0.774 195 E HN 0.242 nan 8.360 nan 0.000 0.506 196 Q N -0.231 119.158 119.800 -0.685 0.000 2.352 196 Q HA 0.131 4.471 4.340 -0.000 0.000 0.212 196 Q C 0.140 175.808 176.000 -0.554 0.000 0.888 196 Q CA 0.247 55.538 55.803 -0.853 0.000 0.934 196 Q CB 0.732 28.378 28.738 -1.819 0.000 1.093 196 Q HN 0.020 nan 8.270 nan 0.000 0.523 197 N N -0.690 117.779 118.700 -0.384 0.000 2.999 197 N HA 0.169 4.909 4.740 -0.000 0.000 0.244 197 N C -0.904 174.534 175.510 -0.120 0.000 1.106 197 N CA 0.356 53.308 53.050 -0.163 0.000 1.018 197 N CB 0.931 39.391 38.487 -0.045 0.000 1.600 197 N HN -0.106 nan 8.380 nan 0.000 0.621 198 A N 2.943 125.717 122.820 -0.077 0.000 2.167 198 A HA 0.050 4.370 4.320 -0.000 0.000 0.214 198 A C 1.320 178.885 177.584 -0.031 0.000 1.151 198 A CA 0.570 52.573 52.037 -0.056 0.000 0.735 198 A CB -0.158 18.815 19.000 -0.046 0.000 0.802 198 A HN 0.707 nan 8.150 nan 0.000 0.467 199 N N 0.083 118.773 118.700 -0.016 0.000 2.467 199 N HA 0.014 4.754 4.740 -0.000 0.000 0.184 199 N C 0.174 175.689 175.510 0.009 0.000 1.106 199 N CA 0.241 53.291 53.050 -0.001 0.000 0.892 199 N CB 0.149 38.643 38.487 0.011 0.000 0.969 199 N HN 0.220 nan 8.380 nan 0.000 0.454 200 V N 1.987 121.907 119.914 0.010 0.000 2.655 200 V HA -0.035 4.085 4.120 -0.000 0.000 0.300 200 V C 0.391 176.503 176.094 0.030 0.000 1.044 200 V CA 0.270 62.593 62.300 0.039 0.000 1.095 200 V CB 0.814 32.658 31.823 0.035 0.000 0.952 200 V HN 0.003 nan 8.190 nan 0.000 0.485 201 K N 4.828 125.267 120.400 0.065 0.000 2.235 201 K HA 0.553 4.873 4.320 -0.000 0.000 0.266 201 K C -0.815 175.791 176.600 0.010 0.000 0.980 201 K CA -0.218 56.037 56.287 -0.054 0.000 0.849 201 K CB 1.270 33.674 32.500 -0.160 0.000 1.098 201 K HN 0.503 nan 8.250 nan 0.000 0.445 202 L N 5.291 126.471 121.223 -0.071 0.000 2.259 202 L HA 0.354 4.694 4.340 -0.000 0.000 0.288 202 L C -0.747 176.077 176.870 -0.076 0.000 1.051 202 L CA -0.828 54.055 54.840 0.072 0.000 0.824 202 L CB 0.132 42.258 42.059 0.112 0.000 1.206 202 L HN 0.511 nan 8.230 nan 0.000 0.429 203 Y N 1.495 121.833 120.300 0.065 0.000 2.367 203 Y HA 0.432 4.982 4.550 -0.000 0.000 0.342 203 Y C 1.059 176.937 175.900 -0.038 0.000 0.979 203 Y CA -0.553 57.564 58.100 0.029 0.000 1.161 203 Y CB 1.449 39.943 38.460 0.058 0.000 1.155 203 Y HN 0.553 nan 8.280 nan 0.000 0.503 204 G N 2.374 111.222 108.800 0.079 0.000 2.372 204 G HA2 0.503 4.463 3.960 -0.000 0.000 0.283 204 G HA3 0.503 4.463 3.960 -0.000 0.000 0.283 204 G C -1.092 173.812 174.900 0.007 0.000 1.177 204 G CA -0.487 44.620 45.100 0.012 0.000 0.842 204 G HN 0.451 nan 8.290 nan 0.000 0.503 205 V N 2.255 122.148 119.914 -0.036 0.000 2.495 205 V HA 0.663 4.783 4.120 -0.000 0.000 0.298 205 V C -0.214 175.834 176.094 -0.077 0.000 1.031 205 V CA -0.691 61.576 62.300 -0.054 0.000 0.871 205 V CB 1.157 32.934 31.823 -0.076 0.000 0.988 205 V HN 1.034 nan 8.190 nan 0.000 0.432 206 E N 4.193 124.341 120.200 -0.086 0.000 2.392 206 E HA 0.577 4.927 4.350 -0.000 0.000 0.279 206 E C -3.235 173.274 176.600 -0.151 0.000 0.964 206 E CA -2.530 53.798 56.400 -0.121 0.000 0.777 206 E CB 2.299 31.945 29.700 -0.090 0.000 1.249 206 E HN 0.344 nan 8.360 nan 0.000 0.449 207 P HA -0.110 nan 4.420 nan 0.000 0.261 207 P C 0.760 177.976 177.300 -0.141 0.000 1.183 207 P CA -0.063 62.873 63.100 -0.273 0.000 0.761 207 P CB 0.842 32.183 31.700 -0.599 0.000 0.785 208 V N 3.739 123.596 119.914 -0.095 0.000 2.469 208 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 208 V C 1.359 177.435 176.094 -0.031 0.000 1.064 208 V CA 2.112 64.381 62.300 -0.052 0.000 1.066 208 V CB -0.761 31.037 31.823 -0.041 0.000 0.667 208 V HN 0.518 nan 8.190 nan 0.000 0.461 209 E N -0.232 119.954 120.200 -0.024 0.000 2.502 209 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 209 E C 1.260 177.885 176.600 0.040 0.000 1.062 209 E CA 0.760 57.171 56.400 0.018 0.000 0.867 209 E CB 0.269 30.001 29.700 0.052 0.000 0.888 209 E HN 0.458 nan 8.360 nan 0.000 0.510 210 S N -0.084 115.620 115.700 0.007 0.000 2.924 210 S HA 0.382 4.852 4.470 -0.000 0.000 0.244 210 S C -0.324 174.272 174.600 -0.007 0.000 0.842 210 S CA -0.279 57.944 58.200 0.037 0.000 1.086 210 S CB -0.022 63.256 63.200 0.129 0.000 1.295 210 S HN 0.207 nan 8.310 nan 0.000 0.500 211 A N 2.298 125.109 122.820 -0.016 0.000 3.026 211 A HA 0.348 4.668 4.320 -0.000 0.000 0.272 211 A C 1.400 178.985 177.584 0.001 0.000 1.782 211 A CA -0.310 51.715 52.037 -0.020 0.000 1.451 211 A CB -1.343 17.645 19.000 -0.020 0.000 1.081 211 A HN 0.901 nan 8.150 nan 0.000 0.611 212 I N -1.580 118.996 120.570 0.011 0.000 2.394 212 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 212 I C 1.258 177.388 176.117 0.022 0.000 1.136 212 I CA 1.276 62.592 61.300 0.026 0.000 1.425 212 I CB -0.224 37.804 38.000 0.047 0.000 1.079 212 I HN 0.414 nan 8.210 nan 0.000 0.425 213 L N 0.936 122.166 121.223 0.012 0.000 2.610 213 L HA 0.080 4.420 4.340 -0.000 0.000 0.232 213 L C 1.494 178.369 176.870 0.009 0.000 1.149 213 L CA 0.277 55.124 54.840 0.012 0.000 0.872 213 L CB -0.367 41.694 42.059 0.005 0.000 0.992 213 L HN 0.231 nan 8.230 nan 0.000 0.447 214 S N -0.648 115.056 115.700 0.007 0.000 2.578 214 S HA 0.338 4.808 4.470 -0.000 0.000 0.231 214 S C 1.453 176.058 174.600 0.009 0.000 0.994 214 S CA 0.434 58.638 58.200 0.006 0.000 0.956 214 S CB 1.086 64.287 63.200 0.000 0.000 0.870 214 S HN 0.572 nan 8.310 nan 0.000 0.494 215 G N 1.406 110.213 108.800 0.013 0.000 2.234 215 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.235 215 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.235 215 G C 0.430 175.339 174.900 0.015 0.000 0.997 215 G CA -0.328 44.781 45.100 0.014 0.000 0.623 215 G HN 0.835 nan 8.290 nan 0.000 0.514 216 G N 0.470 109.278 108.800 0.014 0.000 2.606 216 G HA2 0.496 4.456 3.960 -0.000 0.000 0.252 216 G HA3 0.496 4.456 3.960 -0.000 0.000 0.252 216 G C 0.121 175.035 174.900 0.024 0.000 1.206 216 G CA -0.088 45.021 45.100 0.015 0.000 0.861 216 G HN 0.396 nan 8.290 nan 0.000 0.561 217 K N 1.583 121.998 120.400 0.026 0.000 2.143 217 K HA 0.317 4.637 4.320 -0.000 0.000 0.272 217 K C -2.442 174.185 176.600 0.045 0.000 1.001 217 K CA -2.154 54.153 56.287 0.034 0.000 0.915 217 K CB 1.394 33.911 32.500 0.029 0.000 1.047 217 K HN 0.303 nan 8.250 nan 0.000 0.458 218 P HA 0.033 nan 4.420 nan 0.000 0.262 218 P C -0.131 177.214 177.300 0.075 0.000 1.182 218 P CA 0.180 63.328 63.100 0.079 0.000 0.761 218 P CB 0.566 32.323 31.700 0.096 0.000 0.795 219 G N 3.307 112.166 108.800 0.098 0.000 2.725 219 G HA2 0.661 4.621 3.960 -0.000 0.000 0.288 219 G HA3 0.661 4.621 3.960 -0.000 0.000 0.288 219 G C -3.081 171.888 174.900 0.115 0.000 1.399 219 G CA -1.313 43.840 45.100 0.088 0.000 0.859 219 G HN 0.350 nan 8.290 nan 0.000 0.479 220 P HA 0.368 nan 4.420 nan 0.000 0.281 220 P C -1.158 176.163 177.300 0.035 0.000 1.249 220 P CA -0.095 62.995 63.100 -0.017 0.000 0.810 220 P CB 1.540 33.225 31.700 -0.025 0.000 1.008 221 H N -0.896 118.182 119.070 0.014 0.000 2.981 221 H HA 0.354 4.910 4.556 0.000 0.000 0.327 221 H C -0.459 174.872 175.328 0.006 0.000 1.342 221 H CA -0.836 55.214 56.048 0.003 0.000 1.123 221 H CB 0.869 30.628 29.762 -0.004 0.000 1.851 221 H HN 0.209 nan 8.280 nan 0.000 0.531 222 K N 0.417 120.901 120.400 0.139 0.000 2.379 222 K HA 0.304 4.624 4.320 -0.000 0.000 0.194 222 K C 0.659 177.344 176.600 0.142 0.000 1.031 222 K CA 0.084 56.417 56.287 0.077 0.000 1.037 222 K CB 0.358 32.881 32.500 0.039 0.000 0.824 222 K HN 0.391 nan 8.250 nan 0.000 0.516 223 I N 3.400 124.155 120.570 0.309 0.000 2.856 223 I HA -0.076 4.094 4.170 -0.000 0.000 0.312 223 I C 0.240 176.498 176.117 0.236 0.000 1.186 223 I CA -0.082 61.322 61.300 0.173 0.000 2.036 223 I CB -0.790 37.210 38.000 0.001 0.000 1.589 223 I HN 0.157 nan 8.210 nan 0.000 0.968 224 Q N 4.528 124.402 119.800 0.124 0.000 2.274 224 Q HA 0.250 4.590 4.340 -0.000 0.000 0.280 224 Q C 1.037 177.119 176.000 0.137 0.000 1.047 224 Q CA 1.256 57.144 55.803 0.141 0.000 0.907 224 Q CB 0.623 29.475 28.738 0.190 0.000 1.171 224 Q HN 0.796 nan 8.270 nan 0.000 0.381 225 G N 3.233 112.126 108.800 0.154 0.000 2.231 225 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.206 225 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.206 225 G C -0.035 174.920 174.900 0.091 0.000 0.996 225 G CA -0.017 45.157 45.100 0.123 0.000 0.645 225 G HN 0.981 nan 8.290 nan 0.000 0.498 226 I N -4.391 116.248 120.570 0.115 0.000 3.279 226 I HA 0.763 4.933 4.170 -0.000 0.000 0.315 226 I C 0.921 177.094 176.117 0.092 0.000 1.225 226 I CA -0.653 60.677 61.300 0.051 0.000 0.947 226 I CB 1.763 39.742 38.000 -0.034 0.000 1.293 226 I HN 1.637 nan 8.210 nan 0.000 0.468 227 G N 1.582 110.381 108.800 -0.003 0.000 2.289 227 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.280 227 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.280 227 G C 0.693 175.674 174.900 0.134 0.000 1.089 227 G CA 0.328 45.436 45.100 0.014 0.000 0.939 227 G HN 1.540 nan 8.290 nan 0.000 0.499 228 A N -0.272 122.547 122.820 -0.002 0.000 2.272 228 A HA 0.434 4.754 4.320 -0.000 0.000 0.213 228 A C 2.774 180.338 177.584 -0.032 0.000 1.183 228 A CA 1.887 53.876 52.037 -0.079 0.000 0.719 228 A CB -0.545 18.230 19.000 -0.375 0.000 0.771 228 A HN 2.664 nan 8.150 nan 0.000 0.484 229 G N -2.271 106.550 108.800 0.035 0.000 2.153 229 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.252 229 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.252 229 G C 0.055 175.107 174.900 0.252 0.000 0.994 229 G CA 0.826 46.012 45.100 0.143 0.000 0.698 229 G HN 1.893 nan 8.290 nan 0.000 0.521 230 F N -3.003 116.981 119.950 0.057 0.000 2.858 230 F HA 0.680 5.207 4.527 -0.000 0.000 0.319 230 F C -0.734 175.107 175.800 0.069 0.000 1.166 230 F CA -2.278 55.747 58.000 0.043 0.000 0.899 230 F CB 0.609 39.615 39.000 0.010 0.000 1.332 230 F HN -0.017 nan 8.300 nan 0.000 0.461 231 I N 2.986 123.755 120.570 0.332 0.000 2.256 231 I HA 0.304 4.474 4.170 -0.000 0.000 0.294 231 I C -2.291 174.015 176.117 0.315 0.000 1.127 231 I CA -1.597 59.825 61.300 0.204 0.000 1.247 231 I CB 0.147 38.242 38.000 0.157 0.000 1.460 231 I HN 0.272 nan 8.210 nan 0.000 0.511 232 P HA 0.025 nan 4.420 nan 0.000 0.265 232 P C 0.713 178.175 177.300 0.270 0.000 1.187 232 P CA 0.284 63.620 63.100 0.392 0.000 0.766 232 P CB 0.699 32.594 31.700 0.326 0.000 0.820 233 S N 1.595 117.457 115.700 0.270 0.000 2.383 233 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 233 S C 1.742 176.418 174.600 0.127 0.000 1.030 233 S CA 1.629 59.929 58.200 0.166 0.000 1.002 233 S CB -0.900 62.385 63.200 0.141 0.000 0.829 233 S HN 0.561 nan 8.310 nan 0.000 0.467 234 V N -0.044 119.951 119.914 0.135 0.000 2.913 234 V HA 0.144 4.264 4.120 -0.000 0.000 0.260 234 V C 0.913 177.051 176.094 0.072 0.000 1.098 234 V CA 0.529 62.883 62.300 0.090 0.000 1.121 234 V CB -0.986 30.882 31.823 0.076 0.000 0.714 234 V HN 0.395 nan 8.190 nan 0.000 0.487 235 L N 3.050 124.320 121.223 0.079 0.000 2.319 235 L HA 0.405 4.745 4.340 -0.000 0.000 0.280 235 L C -0.138 176.766 176.870 0.056 0.000 1.099 235 L CA 0.490 55.364 54.840 0.057 0.000 0.828 235 L CB 0.806 42.894 42.059 0.049 0.000 1.150 235 L HN 0.397 nan 8.230 nan 0.000 0.442 236 N N 4.763 123.491 118.700 0.047 0.000 3.044 236 N HA -0.014 4.726 4.740 -0.000 0.000 0.254 236 N C 1.036 176.566 175.510 0.034 0.000 1.253 236 N CA -0.090 52.984 53.050 0.040 0.000 0.944 236 N CB 0.702 39.212 38.487 0.038 0.000 1.217 236 N HN 0.637 nan 8.380 nan 0.000 0.498 237 V N 1.391 121.324 119.914 0.032 0.000 2.527 237 V HA -0.241 3.879 4.120 -0.000 0.000 0.255 237 V C 1.122 177.226 176.094 0.016 0.000 1.081 237 V CA 2.093 64.406 62.300 0.023 0.000 1.092 237 V CB -0.175 31.662 31.823 0.024 0.000 0.673 237 V HN 0.412 nan 8.190 nan 0.000 0.470 238 D N 0.137 120.547 120.400 0.016 0.000 2.218 238 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 238 D C 2.089 178.393 176.300 0.006 0.000 0.976 238 D CA 1.644 55.650 54.000 0.009 0.000 0.853 238 D CB -0.142 40.663 40.800 0.009 0.000 0.939 238 D HN 0.511 nan 8.370 nan 0.000 0.481 239 L N 0.734 121.966 121.223 0.015 0.000 2.201 239 L HA -0.016 4.324 4.340 -0.000 0.000 0.212 239 L C 1.064 177.939 176.870 0.008 0.000 1.105 239 L CA 0.288 55.140 54.840 0.019 0.000 0.775 239 L CB -0.078 42.008 42.059 0.044 0.000 0.913 239 L HN -0.077 nan 8.230 nan 0.000 0.440 240 I N 0.639 121.210 120.570 0.003 0.000 2.598 240 I HA -0.116 4.054 4.170 -0.000 0.000 0.284 240 I C 0.874 176.958 176.117 -0.053 0.000 1.140 240 I CA 0.202 61.491 61.300 -0.018 0.000 1.420 240 I CB 0.565 38.560 38.000 -0.009 0.000 1.387 240 I HN 0.134 nan 8.210 nan 0.000 0.553 241 D N 4.759 125.088 120.400 -0.117 0.000 2.271 241 D HA 0.045 4.685 4.640 -0.000 0.000 0.206 241 D C 0.602 176.809 176.300 -0.156 0.000 0.967 241 D CA 1.013 54.916 54.000 -0.162 0.000 0.867 241 D CB 0.756 41.396 40.800 -0.266 0.000 0.960 241 D HN 0.605 nan 8.370 nan 0.000 0.509 242 E N -0.026 120.085 120.200 -0.149 0.000 2.388 242 E HA 0.230 4.580 4.350 -0.000 0.000 0.282 242 E C -1.880 174.740 176.600 0.033 0.000 1.026 242 E CA -0.383 55.994 56.400 -0.038 0.000 0.820 242 E CB 2.580 32.289 29.700 0.015 0.000 1.226 242 E HN -0.302 nan 8.360 nan 0.000 0.432 243 V N 3.139 123.079 119.914 0.044 0.000 2.326 243 V HA 0.296 4.416 4.120 -0.000 0.000 0.281 243 V C -0.139 175.980 176.094 0.043 0.000 1.015 243 V CA -0.702 61.622 62.300 0.040 0.000 0.823 243 V CB 1.416 33.246 31.823 0.012 0.000 1.009 243 V HN 0.434 nan 8.190 nan 0.000 0.436 244 V N 5.872 125.816 119.914 0.050 0.000 2.465 244 V HA 0.355 4.475 4.120 -0.000 0.000 0.279 244 V C 0.108 176.191 176.094 -0.018 0.000 1.045 244 V CA -0.382 61.930 62.300 0.020 0.000 0.938 244 V CB 1.524 33.355 31.823 0.013 0.000 0.986 244 V HN 0.904 nan 8.190 nan 0.000 0.467 245 Q N 3.241 123.025 119.800 -0.028 0.000 2.274 245 Q HA 0.765 5.105 4.340 -0.000 0.000 0.260 245 Q C -0.887 175.078 176.000 -0.058 0.000 0.974 245 Q CA -0.674 55.101 55.803 -0.047 0.000 0.876 245 Q CB 2.524 31.240 28.738 -0.038 0.000 1.297 245 Q HN 0.725 nan 8.270 nan 0.000 0.446 246 V N -1.460 118.408 119.914 -0.076 0.000 2.841 246 V HA 0.726 4.846 4.120 -0.000 0.000 0.310 246 V C -0.231 175.813 176.094 -0.083 0.000 1.090 246 V CA -0.953 61.300 62.300 -0.079 0.000 0.930 246 V CB 1.761 33.529 31.823 -0.092 0.000 1.014 246 V HN 0.862 nan 8.190 nan 0.000 0.425 247 S N 2.443 118.103 115.700 -0.066 0.000 2.617 247 S HA 0.337 4.807 4.470 -0.000 0.000 0.269 247 S C 1.112 175.679 174.600 -0.056 0.000 1.292 247 S CA 0.192 58.359 58.200 -0.054 0.000 1.010 247 S CB 1.249 64.426 63.200 -0.038 0.000 0.944 247 S HN 1.055 nan 8.310 nan 0.000 0.536 248 S N 1.144 116.825 115.700 -0.032 0.000 2.419 248 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 248 S C 1.048 175.621 174.600 -0.045 0.000 1.019 248 S CA 1.721 59.907 58.200 -0.023 0.000 0.982 248 S CB -0.614 62.599 63.200 0.021 0.000 0.789 248 S HN 0.810 nan 8.310 nan 0.000 0.490 249 D N 1.275 121.649 120.400 -0.043 0.000 2.091 249 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 249 D C 2.120 178.380 176.300 -0.067 0.000 0.980 249 D CA 1.121 55.091 54.000 -0.051 0.000 0.831 249 D CB -0.230 40.547 40.800 -0.039 0.000 0.987 249 D HN 0.513 nan 8.370 nan 0.000 0.460 250 E N 0.524 120.684 120.200 -0.067 0.000 2.038 250 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 250 E C 2.145 178.686 176.600 -0.098 0.000 1.000 250 E CA 1.284 57.637 56.400 -0.077 0.000 0.803 250 E CB -0.194 29.461 29.700 -0.075 0.000 0.750 250 E HN 0.055 nan 8.360 nan 0.000 0.448 251 S N 1.329 116.965 115.700 -0.106 0.000 2.369 251 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 251 S C 2.083 176.592 174.600 -0.152 0.000 1.043 251 S CA 1.314 59.433 58.200 -0.134 0.000 1.074 251 S CB -0.423 62.702 63.200 -0.125 0.000 0.962 251 S HN 0.201 nan 8.310 nan 0.000 0.433 252 I N 1.378 121.868 120.570 -0.133 0.000 2.076 252 I HA -0.272 3.898 4.170 -0.000 0.000 0.237 252 I C 2.544 178.568 176.117 -0.155 0.000 1.059 252 I CA 1.983 63.191 61.300 -0.152 0.000 1.317 252 I CB -0.653 37.273 38.000 -0.122 0.000 1.037 252 I HN 0.298 nan 8.210 nan 0.000 0.398 253 D N 0.689 121.016 120.400 -0.121 0.000 2.127 253 D HA -0.309 4.331 4.640 -0.000 0.000 0.190 253 D C 2.080 178.311 176.300 -0.114 0.000 1.000 253 D CA 2.000 55.935 54.000 -0.108 0.000 0.839 253 D CB -0.122 40.628 40.800 -0.083 0.000 0.955 253 D HN 0.117 nan 8.370 nan 0.000 0.446 254 M N 0.471 120.001 119.600 -0.116 0.000 2.149 254 M HA -0.059 4.421 4.480 -0.000 0.000 0.261 254 M C 1.916 178.130 176.300 -0.144 0.000 1.064 254 M CA 2.003 57.233 55.300 -0.117 0.000 1.102 254 M CB -0.831 31.694 32.600 -0.126 0.000 1.369 254 M HN 0.120 nan 8.290 nan 0.000 0.408 255 A N -0.503 122.205 122.820 -0.188 0.000 2.019 255 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 255 A C 2.268 179.738 177.584 -0.189 0.000 1.164 255 A CA 1.641 53.544 52.037 -0.223 0.000 0.644 255 A CB -0.550 18.288 19.000 -0.270 0.000 0.805 255 A HN 0.614 nan 8.150 nan 0.000 0.449 256 R N -1.271 119.125 120.500 -0.174 0.000 2.066 256 R HA -0.036 4.304 4.340 -0.000 0.000 0.224 256 R C 2.288 178.532 176.300 -0.093 0.000 1.122 256 R CA 1.006 57.014 56.100 -0.155 0.000 0.974 256 R CB -0.229 29.975 30.300 -0.160 0.000 0.871 256 R HN 0.397 nan 8.270 nan 0.000 0.435 257 Q N 0.977 120.731 119.800 -0.076 0.000 2.096 257 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 257 Q C 2.198 178.186 176.000 -0.020 0.000 0.982 257 Q CA 1.368 57.145 55.803 -0.043 0.000 0.850 257 Q CB -0.377 28.338 28.738 -0.038 0.000 0.901 257 Q HN 0.371 nan 8.270 nan 0.000 0.422 258 L N -0.120 121.091 121.223 -0.021 0.000 2.081 258 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 258 L C 2.277 179.166 176.870 0.032 0.000 1.080 258 L CA 1.264 56.123 54.840 0.031 0.000 0.754 258 L CB -0.537 41.543 42.059 0.035 0.000 0.893 258 L HN 0.173 nan 8.230 nan 0.000 0.433 259 A N -0.267 122.547 122.820 -0.010 0.000 1.872 259 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 259 A C 2.087 179.677 177.584 0.010 0.000 1.187 259 A CA 0.992 53.028 52.037 -0.003 0.000 0.614 259 A CB -0.470 18.511 19.000 -0.032 0.000 0.826 259 A HN 0.365 nan 8.150 nan 0.000 0.442 260 L N -1.443 119.778 121.223 -0.003 0.000 2.478 260 L HA 0.012 4.352 4.340 -0.000 0.000 0.223 260 L C 1.757 178.633 176.870 0.010 0.000 1.140 260 L CA 0.981 55.823 54.840 0.003 0.000 0.842 260 L CB -0.247 41.807 42.059 -0.008 0.000 0.953 260 L HN 0.384 nan 8.230 nan 0.000 0.452 261 K N -1.033 119.376 120.400 0.015 0.000 2.464 261 K HA 0.111 4.431 4.320 -0.000 0.000 0.206 261 K C 1.020 177.639 176.600 0.032 0.000 1.186 261 K CA 0.012 56.310 56.287 0.019 0.000 0.990 261 K CB 0.854 33.362 32.500 0.013 0.000 1.003 261 K HN 0.059 nan 8.250 nan 0.000 0.562 262 E N -0.302 119.924 120.200 0.044 0.000 2.508 262 E HA 0.096 4.446 4.350 -0.000 0.000 0.217 262 E C 0.745 177.380 176.600 0.059 0.000 0.896 262 E CA 0.535 56.968 56.400 0.056 0.000 1.118 262 E CB 1.320 31.067 29.700 0.079 0.000 1.133 262 E HN 0.310 nan 8.360 nan 0.000 0.526 263 G N 2.222 111.055 108.800 0.056 0.000 2.198 263 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 263 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 263 G C 0.030 174.981 174.900 0.085 0.000 1.042 263 G CA 0.306 45.443 45.100 0.062 0.000 0.791 263 G HN 0.179 nan 8.290 nan 0.000 0.502 264 L N 0.236 121.515 121.223 0.092 0.000 2.283 264 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 264 L C 0.367 177.279 176.870 0.070 0.000 1.033 264 L CA -1.055 53.864 54.840 0.132 0.000 0.848 264 L CB 1.414 43.595 42.059 0.204 0.000 1.226 264 L HN 0.147 nan 8.230 nan 0.000 0.429 265 L N 6.461 127.678 121.223 -0.010 0.000 2.363 265 L HA 0.371 4.711 4.340 -0.000 0.000 0.286 265 L C -0.106 176.588 176.870 -0.293 0.000 1.106 265 L CA 0.047 54.761 54.840 -0.210 0.000 0.859 265 L CB 0.802 42.600 42.059 -0.435 0.000 1.223 265 L HN 0.381 nan 8.230 nan 0.000 0.446 266 V N 2.317 122.145 119.914 -0.143 0.000 3.001 266 V HA 0.950 5.070 4.120 -0.000 0.000 0.314 266 V C 0.507 176.493 176.094 -0.179 0.000 1.099 266 V CA -0.317 61.920 62.300 -0.105 0.000 0.989 266 V CB 1.211 32.995 31.823 -0.066 0.000 1.040 266 V HN 0.709 nan 8.190 nan 0.000 0.434 267 G N 0.755 109.432 108.800 -0.206 0.000 2.636 267 G HA2 0.340 4.300 3.960 -0.000 0.000 0.246 267 G HA3 0.340 4.300 3.960 -0.000 0.000 0.246 267 G C 0.628 175.231 174.900 -0.495 0.000 1.216 267 G CA 0.038 44.786 45.100 -0.586 0.000 0.854 267 G HN 1.362 nan 8.290 nan 0.000 0.572 268 I N 0.506 120.744 120.570 -0.552 0.000 2.423 268 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 268 I C 2.647 178.595 176.117 -0.282 0.000 1.151 268 I CA 2.007 63.098 61.300 -0.349 0.000 1.421 268 I CB 0.071 37.912 38.000 -0.265 0.000 1.079 268 I HN 0.528 nan 8.210 nan 0.000 0.431 269 S N -0.537 115.001 115.700 -0.271 0.000 2.406 269 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 269 S C 1.930 176.387 174.600 -0.239 0.000 1.020 269 S CA 1.168 59.257 58.200 -0.186 0.000 0.965 269 S CB -0.436 62.702 63.200 -0.103 0.000 0.798 269 S HN 0.502 nan 8.310 nan 0.000 0.488 270 S N 1.782 117.285 115.700 -0.329 0.000 2.387 270 S HA 0.131 4.601 4.470 -0.000 0.000 0.226 270 S C 2.137 176.303 174.600 -0.722 0.000 1.026 270 S CA 0.865 58.724 58.200 -0.567 0.000 0.972 270 S CB -1.027 61.790 63.200 -0.638 0.000 0.814 270 S HN 0.737 nan 8.310 nan 0.000 0.477 271 G N 1.788 110.288 108.800 -0.499 0.000 2.421 271 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 271 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 271 G C 1.606 176.333 174.900 -0.287 0.000 1.171 271 G CA 0.928 45.796 45.100 -0.385 0.000 0.775 271 G HN 0.563 nan 8.290 nan 0.000 0.543 272 A N 1.330 124.006 122.820 -0.240 0.000 1.892 272 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 272 A C 2.848 180.334 177.584 -0.165 0.000 1.188 272 A CA 2.657 54.587 52.037 -0.178 0.000 0.631 272 A CB -0.983 17.921 19.000 -0.159 0.000 0.822 272 A HN 0.941 nan 8.150 nan 0.000 0.447 273 A N -0.465 122.244 122.820 -0.185 0.000 1.978 273 A HA 0.138 4.458 4.320 -0.000 0.000 0.220 273 A C 2.460 179.996 177.584 -0.080 0.000 1.170 273 A CA 2.194 54.157 52.037 -0.124 0.000 0.636 273 A CB -0.884 18.058 19.000 -0.097 0.000 0.810 273 A HN 1.078 nan 8.150 nan 0.000 0.448 274 A N -0.270 122.469 122.820 -0.135 0.000 1.897 274 A HA 0.267 4.587 4.320 -0.000 0.000 0.215 274 A C 2.514 180.064 177.584 -0.056 0.000 1.181 274 A CA 1.793 53.819 52.037 -0.019 0.000 0.620 274 A CB -1.033 17.931 19.000 -0.060 0.000 0.821 274 A HN 0.992 nan 8.150 nan 0.000 0.443 275 A N 0.217 122.976 122.820 -0.102 0.000 1.865 275 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 275 A C 2.555 180.071 177.584 -0.112 0.000 1.191 275 A CA 2.515 54.493 52.037 -0.099 0.000 0.623 275 A CB -1.318 17.620 19.000 -0.103 0.000 0.826 275 A HN 1.165 nan 8.150 nan 0.000 0.444 276 A N -0.065 122.687 122.820 -0.114 0.000 1.881 276 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 276 A C 2.584 180.052 177.584 -0.192 0.000 1.215 276 A CA 3.165 55.125 52.037 -0.129 0.000 0.648 276 A CB -1.385 17.552 19.000 -0.104 0.000 0.832 276 A HN 1.347 nan 8.150 nan 0.000 0.455 277 A N -0.584 122.134 122.820 -0.171 0.000 1.940 277 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 277 A C 2.166 179.544 177.584 -0.343 0.000 1.176 277 A CA 1.740 53.629 52.037 -0.247 0.000 0.631 277 A CB -0.645 18.315 19.000 -0.067 0.000 0.814 277 A HN 0.562 nan 8.150 nan 0.000 0.446 278 I N -0.920 119.527 120.570 -0.205 0.000 2.233 278 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 278 I C 2.451 178.432 176.117 -0.227 0.000 1.093 278 I CA 1.431 62.618 61.300 -0.188 0.000 1.380 278 I CB -0.318 37.621 38.000 -0.100 0.000 1.067 278 I HN 0.271 nan 8.210 nan 0.000 0.413 279 K N 0.805 121.085 120.400 -0.200 0.000 2.074 279 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 279 K C 2.081 178.541 176.600 -0.234 0.000 1.048 279 K CA 1.420 57.603 56.287 -0.175 0.000 0.926 279 K CB -0.216 32.201 32.500 -0.137 0.000 0.713 279 K HN 0.295 nan 8.250 nan 0.000 0.444 280 L N 0.074 121.067 121.223 -0.383 0.000 2.027 280 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 280 L C 2.492 179.010 176.870 -0.586 0.000 1.074 280 L CA 0.995 55.525 54.840 -0.516 0.000 0.745 280 L CB -0.537 40.994 42.059 -0.881 0.000 0.898 280 L HN 0.170 nan 8.230 nan 0.000 0.433 281 A N -0.417 121.955 122.820 -0.746 0.000 2.131 281 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 281 A C 2.118 179.600 177.584 -0.171 0.000 1.158 281 A CA 1.421 53.172 52.037 -0.476 0.000 0.665 281 A CB -0.373 18.421 19.000 -0.343 0.000 0.795 281 A HN 0.571 nan 8.150 nan 0.000 0.460 282 Q N -0.643 119.060 119.800 -0.162 0.000 2.408 282 Q HA 0.080 4.420 4.340 -0.000 0.000 0.205 282 Q C 0.080 176.053 176.000 -0.045 0.000 0.919 282 Q CA -0.158 55.597 55.803 -0.081 0.000 0.932 282 Q CB 0.200 28.890 28.738 -0.079 0.000 1.058 282 Q HN 0.542 nan 8.270 nan 0.000 0.517 283 R N 1.988 122.461 120.500 -0.046 0.000 2.399 283 R HA 0.011 4.351 4.340 -0.000 0.000 0.324 283 R C -1.925 174.391 176.300 0.028 0.000 1.030 283 R CA -1.153 54.946 56.100 -0.002 0.000 0.984 283 R CB -0.067 30.244 30.300 0.018 0.000 0.961 283 R HN -0.009 nan 8.270 nan 0.000 0.433 284 P HA -0.361 nan 4.420 nan 0.000 0.219 284 P C 1.030 178.359 177.300 0.048 0.000 1.159 284 P CA 1.567 64.685 63.100 0.029 0.000 0.944 284 P CB 0.040 31.753 31.700 0.022 0.000 0.792 285 E N -1.096 119.136 120.200 0.054 0.000 2.444 285 E HA -0.238 4.112 4.350 -0.000 0.000 0.204 285 E C 0.548 177.204 176.600 0.093 0.000 1.049 285 E CA 1.268 57.708 56.400 0.066 0.000 0.872 285 E CB -1.011 28.730 29.700 0.068 0.000 0.791 285 E HN 0.330 nan 8.360 nan 0.000 0.548 286 N N 0.635 119.406 118.700 0.119 0.000 2.204 286 N HA 0.177 4.917 4.740 -0.000 0.000 0.219 286 N C -0.193 175.412 175.510 0.158 0.000 1.151 286 N CA 0.466 53.626 53.050 0.182 0.000 0.867 286 N CB 0.899 39.592 38.487 0.342 0.000 1.043 286 N HN 0.212 nan 8.380 nan 0.000 0.516 287 A N 0.094 122.972 122.820 0.097 0.000 2.567 287 A HA 0.383 4.703 4.320 -0.000 0.000 0.240 287 A C 1.508 179.134 177.584 0.070 0.000 1.053 287 A CA 1.085 53.166 52.037 0.074 0.000 0.755 287 A CB -0.324 18.703 19.000 0.044 0.000 0.978 287 A HN 0.475 nan 8.150 nan 0.000 0.507 288 G N 1.735 110.575 108.800 0.068 0.000 2.253 288 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 288 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 288 G C 0.436 175.364 174.900 0.047 0.000 0.998 288 G CA 0.758 45.887 45.100 0.047 0.000 0.621 288 G HN 0.874 nan 8.290 nan 0.000 0.524 289 K N -0.118 120.322 120.400 0.066 0.000 2.258 289 K HA 0.534 4.854 4.320 -0.000 0.000 0.264 289 K C -0.351 176.219 176.600 -0.050 0.000 1.007 289 K CA -0.532 55.726 56.287 -0.047 0.000 0.941 289 K CB 1.412 33.809 32.500 -0.171 0.000 0.966 289 K HN 0.204 nan 8.250 nan 0.000 0.480 290 L N 3.539 124.649 121.223 -0.188 0.000 2.280 290 L HA 0.394 4.734 4.340 -0.000 0.000 0.287 290 L C -1.519 175.245 176.870 -0.177 0.000 1.023 290 L CA -0.120 54.691 54.840 -0.048 0.000 0.819 290 L CB 0.258 42.327 42.059 0.017 0.000 1.212 290 L HN 0.336 nan 8.230 nan 0.000 0.420 291 F N 4.403 124.408 119.950 0.091 0.000 2.450 291 F HA 0.618 5.145 4.527 -0.000 0.000 0.332 291 F C 0.015 175.884 175.800 0.116 0.000 1.093 291 F CA -0.897 57.159 58.000 0.094 0.000 1.003 291 F CB 1.824 40.829 39.000 0.009 0.000 1.151 291 F HN 0.047 nan 8.300 nan 0.000 0.474 292 V N 2.934 123.053 119.914 0.341 0.000 2.350 292 V HA 0.722 4.842 4.120 -0.000 0.000 0.285 292 V C -0.205 176.072 176.094 0.305 0.000 1.014 292 V CA -0.808 61.667 62.300 0.292 0.000 0.831 292 V CB 1.096 33.107 31.823 0.313 0.000 1.000 292 V HN 0.909 nan 8.190 nan 0.000 0.433 293 A N 6.239 129.186 122.820 0.210 0.000 2.317 293 A HA 0.822 5.142 4.320 -0.000 0.000 0.327 293 A C -0.405 177.326 177.584 0.245 0.000 1.178 293 A CA -0.583 51.568 52.037 0.189 0.000 0.817 293 A CB 0.594 19.737 19.000 0.239 0.000 1.189 293 A HN 0.787 nan 8.150 nan 0.000 0.489 294 I N 2.309 122.994 120.570 0.192 0.000 2.396 294 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 294 I C -0.889 175.449 176.117 0.369 0.000 1.056 294 I CA 0.024 61.470 61.300 0.242 0.000 1.365 294 I CB 0.462 38.545 38.000 0.138 0.000 1.407 294 I HN 0.476 nan 8.210 nan 0.000 0.509 295 F N 8.746 128.725 119.950 0.049 0.000 2.384 295 F HA 0.339 4.866 4.527 -0.000 0.000 0.359 295 F C -1.480 174.361 175.800 0.068 0.000 1.143 295 F CA -2.614 55.411 58.000 0.042 0.000 1.216 295 F CB 0.297 39.328 39.000 0.051 0.000 1.512 295 F HN 0.335 nan 8.300 nan 0.000 0.573 296 P HA -0.128 nan 4.420 nan 0.000 0.217 296 P C -0.099 177.312 177.300 0.184 0.000 1.148 296 P CA 1.370 64.561 63.100 0.151 0.000 0.828 296 P CB 0.280 32.033 31.700 0.089 0.000 0.783 297 S N -3.504 112.316 115.700 0.200 0.000 2.625 297 S HA 0.521 4.991 4.470 -0.000 0.000 0.271 297 S C -1.096 173.712 174.600 0.347 0.000 1.161 297 S CA -0.986 57.385 58.200 0.285 0.000 0.820 297 S CB 0.805 64.229 63.200 0.374 0.000 1.137 297 S HN -0.131 nan 8.310 nan 0.000 0.470 298 F N 1.368 121.452 119.950 0.224 0.000 2.371 298 F HA 0.648 5.175 4.527 0.000 0.000 0.329 298 F C 1.416 177.408 175.800 0.319 0.000 1.107 298 F CA 0.040 58.163 58.000 0.206 0.000 1.137 298 F CB 1.249 40.333 39.000 0.139 0.000 1.214 298 F HN 0.849 nan 8.300 nan 0.000 0.536 299 G N 2.175 110.802 108.800 -0.288 0.000 2.650 299 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.214 299 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.214 299 G C 1.177 176.168 174.900 0.152 0.000 1.136 299 G CA 0.513 45.647 45.100 0.057 0.000 0.789 299 G HN 0.753 nan 8.290 nan 0.000 0.536 300 E N 0.472 120.652 120.200 -0.032 0.000 2.268 300 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 300 E C 2.089 178.703 176.600 0.023 0.000 0.995 300 E CA 0.276 56.716 56.400 0.067 0.000 0.836 300 E CB -0.072 29.846 29.700 0.363 0.000 0.763 300 E HN 0.393 nan 8.360 nan 0.000 0.491 301 R N -0.501 120.033 120.500 0.056 0.000 2.547 301 R HA 0.009 4.349 4.340 -0.000 0.000 0.258 301 R C -0.431 175.525 176.300 -0.573 0.000 1.115 301 R CA 0.148 56.112 56.100 -0.226 0.000 1.152 301 R CB 0.068 30.212 30.300 -0.260 0.000 1.221 301 R HN 0.240 nan 8.270 nan 0.000 0.539 302 Y N -1.614 118.698 120.300 0.019 0.000 2.890 302 Y HA 0.142 4.692 4.550 0.000 0.000 0.266 302 Y C 0.966 176.875 175.900 0.014 0.000 1.090 302 Y CA -0.460 57.705 58.100 0.109 0.000 1.258 302 Y CB 0.477 39.099 38.460 0.270 0.000 1.346 302 Y HN 0.005 nan 8.280 nan 0.000 0.578 303 L N 0.128 121.163 121.223 -0.314 0.000 2.187 303 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 303 L C 1.686 178.470 176.870 -0.143 0.000 1.100 303 L CA 1.864 56.304 54.840 -0.667 0.000 0.765 303 L CB -0.230 41.501 42.059 -0.547 0.000 0.904 303 L HN 0.276 nan 8.230 nan 0.000 0.437 304 S N -1.463 114.221 115.700 -0.027 0.000 2.582 304 S HA 0.174 4.644 4.470 -0.000 0.000 0.249 304 S C 0.389 175.052 174.600 0.105 0.000 1.072 304 S CA -0.287 57.932 58.200 0.032 0.000 1.115 304 S CB -0.578 62.621 63.200 -0.003 0.000 0.790 304 S HN 0.393 nan 8.310 nan 0.000 0.459 305 T N -3.880 110.796 114.554 0.204 0.000 2.865 305 T HA 0.474 4.824 4.350 -0.000 0.000 0.294 305 T C 0.852 175.665 174.700 0.188 0.000 1.119 305 T CA -0.140 62.084 62.100 0.206 0.000 1.007 305 T CB 1.054 70.091 68.868 0.283 0.000 1.225 305 T HN 0.262 nan 8.240 nan 0.000 0.515 306 V N 1.448 121.430 119.914 0.114 0.000 2.428 306 V HA -0.157 3.963 4.120 -0.000 0.000 0.255 306 V C 2.141 178.251 176.094 0.026 0.000 1.080 306 V CA 2.566 64.902 62.300 0.060 0.000 1.083 306 V CB -1.023 30.819 31.823 0.032 0.000 0.665 306 V HN 0.831 nan 8.190 nan 0.000 0.461 307 L N -0.691 120.548 121.223 0.025 0.000 2.191 307 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 307 L C 1.731 178.379 176.870 -0.369 0.000 1.103 307 L CA 2.193 56.930 54.840 -0.171 0.000 0.769 307 L CB -0.511 41.431 42.059 -0.195 0.000 0.908 307 L HN 0.428 nan 8.230 nan 0.000 0.438 308 F N -1.613 118.344 119.950 0.012 0.000 2.706 308 F HA 0.133 4.660 4.527 0.000 0.000 0.308 308 F C 1.867 177.671 175.800 0.007 0.000 1.095 308 F CA -0.322 57.683 58.000 0.008 0.000 1.244 308 F CB -0.171 38.840 39.000 0.019 0.000 1.063 308 F HN 0.013 nan 8.300 nan 0.000 0.582 309 D N 1.225 121.706 120.400 0.135 0.000 2.133 309 D HA -0.267 4.373 4.640 -0.000 0.000 0.192 309 D C 2.337 178.670 176.300 0.055 0.000 1.001 309 D CA 1.603 55.654 54.000 0.085 0.000 0.844 309 D CB -0.606 40.225 40.800 0.051 0.000 0.944 309 D HN 0.278 nan 8.370 nan 0.000 0.447 310 A N 1.163 123.995 122.820 0.020 0.000 1.849 310 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 310 A C 2.461 180.060 177.584 0.024 0.000 1.225 310 A CA 3.686 55.724 52.037 0.003 0.000 0.653 310 A CB -1.551 17.428 19.000 -0.035 0.000 0.844 310 A HN 0.407 nan 8.150 nan 0.000 0.453 311 T N -1.884 112.689 114.554 0.031 0.000 2.897 311 T HA -0.213 4.137 4.350 -0.000 0.000 0.271 311 T C 1.850 176.600 174.700 0.084 0.000 1.084 311 T CA 1.741 63.876 62.100 0.058 0.000 1.123 311 T CB -0.427 68.490 68.868 0.082 0.000 0.865 311 T HN 0.563 nan 8.240 nan 0.000 0.496 312 R N 1.163 121.726 120.500 0.106 0.000 2.096 312 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 312 R C 2.578 178.913 176.300 0.057 0.000 1.127 312 R CA 1.621 57.778 56.100 0.093 0.000 0.968 312 R CB -0.271 30.092 30.300 0.106 0.000 0.861 312 R HN 0.512 nan 8.270 nan 0.000 0.440 313 K N 0.398 120.826 120.400 0.046 0.000 2.062 313 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 313 K C 1.869 178.487 176.600 0.029 0.000 1.051 313 K CA 1.675 57.981 56.287 0.032 0.000 0.941 313 K CB -0.036 32.478 32.500 0.023 0.000 0.719 313 K HN 0.116 nan 8.250 nan 0.000 0.440 314 E N 0.714 120.932 120.200 0.031 0.000 2.284 314 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 314 E C 1.054 177.674 176.600 0.032 0.000 1.008 314 E CA 1.407 57.824 56.400 0.028 0.000 0.829 314 E CB -0.077 29.640 29.700 0.030 0.000 0.744 314 E HN 0.411 nan 8.360 nan 0.000 0.491 315 A N 0.757 123.600 122.820 0.038 0.000 1.991 315 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 315 A C 1.951 179.555 177.584 0.034 0.000 1.487 315 A CA 0.886 52.946 52.037 0.039 0.000 0.603 315 A CB -0.824 18.201 19.000 0.042 0.000 1.112 315 A HN 0.300 nan 8.150 nan 0.000 0.492 316 E N 0.374 120.593 120.200 0.031 0.000 2.136 316 E HA -0.292 4.058 4.350 -0.000 0.000 0.208 316 E C 2.137 178.752 176.600 0.025 0.000 1.035 316 E CA 1.475 57.892 56.400 0.028 0.000 0.838 316 E CB -0.518 29.196 29.700 0.024 0.000 0.748 316 E HN 0.573 nan 8.360 nan 0.000 0.459 317 A N 2.608 125.440 122.820 0.020 0.000 1.837 317 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 317 A C 1.625 179.215 177.584 0.010 0.000 1.210 317 A CA 1.502 53.546 52.037 0.012 0.000 0.632 317 A CB -1.087 17.919 19.000 0.011 0.000 0.843 317 A HN 0.450 nan 8.150 nan 0.000 0.448 318 M N 1.762 121.371 119.600 0.014 0.000 2.323 318 M HA 0.180 4.660 4.480 -0.000 0.000 0.386 318 M C -0.065 176.246 176.300 0.018 0.000 1.525 318 M CA 0.909 56.217 55.300 0.013 0.000 0.914 318 M CB -0.707 31.907 32.600 0.024 0.000 2.042 318 M HN 0.483 nan 8.290 nan 0.000 0.483 319 T N 2.424 116.970 114.554 -0.012 0.000 2.929 319 T HA 0.618 4.968 4.350 -0.000 0.000 0.284 319 T C -0.028 174.653 174.700 -0.031 0.000 1.014 319 T CA -1.003 61.072 62.100 -0.041 0.000 1.051 319 T CB 1.018 69.802 68.868 -0.139 0.000 1.028 319 T HN 0.601 nan 8.240 nan 0.000 0.485 320 F N 0.170 120.123 119.950 0.005 0.000 2.545 320 F HA 0.484 5.011 4.527 0.000 0.000 0.348 320 F C 0.338 176.141 175.800 0.004 0.000 1.163 320 F CA -0.979 57.023 58.000 0.004 0.000 1.331 320 F CB 0.210 39.212 39.000 0.004 0.000 1.138 320 F HN 0.823 nan 8.300 nan 0.000 0.602 321 E N 1.940 122.343 120.200 0.339 0.000 2.195 321 E HA 0.667 5.017 4.350 -0.000 0.000 0.271 321 E C -1.219 175.573 176.600 0.319 0.000 0.923 321 E CA -1.156 55.362 56.400 0.197 0.000 0.790 321 E CB 1.721 31.481 29.700 0.101 0.000 1.155 321 E HN 1.013 nan 8.360 nan 0.000 0.402 322 A N 0.000 122.955 122.820 0.225 0.000 2.254 322 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 322 A CA 0.000 52.157 52.037 0.200 0.000 0.836 322 A CB 0.000 19.146 19.000 0.244 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486