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 3kl9_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMTTLFSKIK EVTELAAVSG HEAPVRAYLR EKLTPHVDEV VTDGLGGIFG DATA SEQUENCE IKHSEAVDAP RVLVASHMDE VGFMVSEIKP DGTFRVVEIG GWNPMVVSSQ DATA SEQUENCE RFKLLTRDGH EIPVISGXXX XXXXXXXXXX XXPAIADIVF DGGFADKAEA DATA SEQUENCE ESFGIRPGDT IVPDSSAILT ANEKNIISKA WDNRYGVLMV SELAEALSGQ DATA SEQUENCE KLGNELYLGS NVQEEVGLRG AHTSTTKFDP EVFLAVDCSP AGDVYGGQGK DATA SEQUENCE IGDGTLIRFY DPGHLLLPGM KDFLLTTAEE AGIKYQYYCG KGGTDAGAAH DATA SEQUENCE LKNGGVPSTT IGVCARYIHS HQTLYAMDDF LEAQAFLQAL VKKLDRSTVD DATA SEQUENCE LIKHY 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.625 174.600 0.041 0.000 1.055 0 S CA 0.000 58.222 58.200 0.037 0.000 1.107 0 S CB 0.000 63.220 63.200 0.033 0.000 0.593 1 M N 2.782 122.400 119.600 0.031 0.000 2.200 1 M HA -0.013 4.451 4.480 -0.027 0.000 0.265 1 M C 2.343 178.670 176.300 0.046 0.000 1.066 1 M CA 2.302 57.619 55.300 0.029 0.000 1.127 1 M CB -2.134 30.468 32.600 0.002 0.000 1.379 1 M HN 0.944 nan 8.290 nan 0.000 0.420 2 T N -2.023 112.554 114.554 0.040 0.000 2.720 2 T HA -0.131 4.203 4.350 -0.027 0.000 0.268 2 T C 1.908 176.677 174.700 0.116 0.000 1.037 2 T CA 2.064 64.205 62.100 0.069 0.000 1.144 2 T CB -0.874 68.019 68.868 0.042 0.000 0.864 2 T HN 0.253 nan 8.240 nan 0.000 0.444 3 T N 1.674 116.272 114.554 0.074 0.000 2.770 3 T HA 0.169 4.503 4.350 -0.027 0.000 0.263 3 T C 1.853 176.580 174.700 0.045 0.000 1.039 3 T CA 0.656 62.790 62.100 0.058 0.000 1.142 3 T CB -0.509 68.385 68.868 0.043 0.000 0.868 3 T HN 0.234 nan 8.240 nan 0.000 0.435 4 L N 0.296 121.542 121.223 0.039 0.000 2.043 4 L HA -0.155 4.169 4.340 -0.027 0.000 0.212 4 L C 2.239 179.101 176.870 -0.013 0.000 1.075 4 L CA 1.940 56.770 54.840 -0.015 0.000 0.752 4 L CB -0.470 41.576 42.059 -0.022 0.000 0.891 4 L HN 0.344 nan 8.230 nan 0.000 0.432 5 F N -0.027 119.871 119.950 -0.087 0.000 2.095 5 F HA -0.279 4.231 4.527 -0.028 0.000 0.298 5 F C 2.632 178.396 175.800 -0.060 0.000 1.104 5 F CA 1.955 59.899 58.000 -0.093 0.000 1.232 5 F CB -0.215 38.732 39.000 -0.088 0.000 0.987 5 F HN -0.009 nan 8.300 nan 0.000 0.475 6 S N 0.539 116.131 115.700 -0.179 0.000 2.365 6 S HA -0.251 4.203 4.470 -0.027 0.000 0.225 6 S C 1.891 176.358 174.600 -0.221 0.000 1.039 6 S CA 1.792 59.846 58.200 -0.244 0.000 1.033 6 S CB -0.353 62.819 63.200 -0.046 0.000 0.887 6 S HN 0.404 nan 8.310 nan 0.000 0.447 7 K N 0.448 120.775 120.400 -0.122 0.000 2.057 7 K HA -0.026 4.278 4.320 -0.027 0.000 0.207 7 K C 2.003 178.542 176.600 -0.102 0.000 1.049 7 K CA 1.273 57.519 56.287 -0.067 0.000 0.931 7 K CB -0.328 32.158 32.500 -0.023 0.000 0.714 7 K HN 0.362 nan 8.250 nan 0.000 0.440 8 I N 1.231 121.711 120.570 -0.150 0.000 2.252 8 I HA -0.267 3.887 4.170 -0.027 0.000 0.245 8 I C 2.570 178.584 176.117 -0.173 0.000 1.102 8 I CA 1.093 62.342 61.300 -0.086 0.000 1.385 8 I CB -0.174 37.766 38.000 -0.100 0.000 1.064 8 I HN 0.146 nan 8.210 nan 0.000 0.414 9 K N 1.104 121.250 120.400 -0.423 0.000 2.063 9 K HA -0.278 4.026 4.320 -0.027 0.000 0.208 9 K C 2.098 178.569 176.600 -0.215 0.000 1.048 9 K CA 1.820 57.860 56.287 -0.412 0.000 0.928 9 K CB -0.104 31.981 32.500 -0.691 0.000 0.713 9 K HN 0.278 nan 8.250 nan 0.000 0.442 10 E N 0.121 120.205 120.200 -0.193 0.000 2.023 10 E HA -0.192 4.142 4.350 -0.027 0.000 0.196 10 E C 1.963 178.438 176.600 -0.208 0.000 1.003 10 E CA 2.017 58.326 56.400 -0.152 0.000 0.809 10 E CB 0.006 29.645 29.700 -0.101 0.000 0.755 10 E HN 0.330 nan 8.360 nan 0.000 0.449 11 V N -0.649 119.119 119.914 -0.244 0.000 2.453 11 V HA -0.149 3.954 4.120 -0.027 0.000 0.247 11 V C 2.460 178.465 176.094 -0.149 0.000 1.048 11 V CA 2.016 64.122 62.300 -0.322 0.000 1.049 11 V CB -1.367 30.275 31.823 -0.302 0.000 0.672 11 V HN 0.371 nan 8.190 nan 0.000 0.457 12 T N -1.932 112.600 114.554 -0.036 0.000 3.055 12 T HA 0.006 4.340 4.350 -0.027 0.000 0.265 12 T C 1.527 176.231 174.700 0.007 0.000 1.111 12 T CA 1.366 63.490 62.100 0.040 0.000 1.118 12 T CB -0.375 68.579 68.868 0.143 0.000 0.909 12 T HN 0.641 nan 8.240 nan 0.000 0.501 13 E N 0.294 120.474 120.200 -0.034 0.000 2.474 13 E HA 0.301 4.635 4.350 -0.027 0.000 0.195 13 E C 0.137 176.722 176.600 -0.024 0.000 1.039 13 E CA -0.313 56.074 56.400 -0.021 0.000 0.881 13 E CB 0.126 29.808 29.700 -0.030 0.000 0.970 13 E HN 0.524 nan 8.360 nan 0.000 0.486 14 L N 1.113 122.302 121.223 -0.056 0.000 2.467 14 L HA 0.174 4.498 4.340 -0.027 0.000 0.270 14 L C 0.139 177.004 176.870 -0.009 0.000 1.205 14 L CA -0.426 54.386 54.840 -0.046 0.000 0.828 14 L CB 0.645 42.642 42.059 -0.103 0.000 1.101 14 L HN 0.004 nan 8.230 nan 0.000 0.479 15 A N 2.950 125.780 122.820 0.015 0.000 2.323 15 A HA 0.758 5.062 4.320 -0.027 0.000 0.305 15 A C -0.459 177.153 177.584 0.047 0.000 1.275 15 A CA -0.320 51.740 52.037 0.039 0.000 0.804 15 A CB 0.926 19.958 19.000 0.054 0.000 1.152 15 A HN 0.714 nan 8.150 nan 0.000 0.487 16 A N 2.912 125.761 122.820 0.049 0.000 2.599 16 A HA 0.595 4.899 4.320 -0.027 0.000 0.281 16 A C -0.707 176.922 177.584 0.075 0.000 1.137 16 A CA -0.273 51.804 52.037 0.068 0.000 0.767 16 A CB 0.640 19.676 19.000 0.060 0.000 1.266 16 A HN 0.870 nan 8.150 nan 0.000 0.420 17 V N 1.747 121.711 119.914 0.083 0.000 2.785 17 V HA 0.299 4.403 4.120 -0.027 0.000 0.300 17 V C 1.051 177.228 176.094 0.138 0.000 1.062 17 V CA -0.221 62.126 62.300 0.078 0.000 1.029 17 V CB 1.823 33.658 31.823 0.020 0.000 1.024 17 V HN 0.960 nan 8.190 nan 0.000 0.477 18 S N 2.798 118.564 115.700 0.110 0.000 2.715 18 S HA 0.212 4.666 4.470 -0.027 0.000 0.318 18 S C 1.293 176.001 174.600 0.180 0.000 1.242 18 S CA 0.708 58.975 58.200 0.112 0.000 1.044 18 S CB -0.066 63.173 63.200 0.066 0.000 0.760 18 S HN 1.690 nan 8.310 nan 0.000 0.501 19 G N 2.152 110.997 108.800 0.075 0.000 2.184 19 G HA2 -0.246 3.698 3.960 -0.027 0.000 0.264 19 G HA3 -0.246 3.698 3.960 -0.027 0.000 0.264 19 G C 0.090 174.797 174.900 -0.322 0.000 0.975 19 G CA 0.329 45.379 45.100 -0.084 0.000 0.642 19 G HN 0.882 nan 8.290 nan 0.000 0.536 20 H N 0.080 119.163 119.070 0.022 0.000 2.790 20 H HA 0.152 4.692 4.556 -0.027 0.000 0.232 20 H C 0.683 176.027 175.328 0.027 0.000 1.313 20 H CA 0.305 56.366 56.048 0.023 0.000 1.011 20 H CB 0.469 30.243 29.762 0.020 0.000 2.105 20 H HN 0.595 nan 8.280 nan 0.000 0.580 21 E N 0.471 120.725 120.200 0.089 0.000 2.394 21 E HA 0.171 4.504 4.350 -0.027 0.000 0.191 21 E C 1.341 177.972 176.600 0.052 0.000 1.044 21 E CA -0.013 56.429 56.400 0.070 0.000 0.939 21 E CB 0.205 29.939 29.700 0.058 0.000 1.089 21 E HN 0.333 nan 8.360 nan 0.000 0.456 22 A N 2.515 125.367 122.820 0.054 0.000 1.883 22 A HA -0.112 4.192 4.320 -0.027 0.000 0.217 22 A C -0.152 177.463 177.584 0.052 0.000 1.186 22 A CA 1.268 53.332 52.037 0.045 0.000 0.624 22 A CB -1.379 17.647 19.000 0.044 0.000 0.822 22 A HN 0.271 nan 8.150 nan 0.000 0.444 23 P HA -0.119 nan 4.420 nan 0.000 0.215 23 P C 1.609 178.952 177.300 0.071 0.000 1.153 23 P CA 1.496 64.632 63.100 0.059 0.000 0.853 23 P CB -0.169 31.561 31.700 0.050 0.000 0.788 24 V N -0.088 119.860 119.914 0.056 0.000 2.358 24 V HA -0.201 3.903 4.120 -0.027 0.000 0.246 24 V C 2.698 178.854 176.094 0.104 0.000 1.047 24 V CA 1.789 64.127 62.300 0.064 0.000 1.035 24 V CB -1.057 30.776 31.823 0.016 0.000 0.658 24 V HN 0.056 nan 8.190 nan 0.000 0.452 25 R N 0.643 121.177 120.500 0.056 0.000 2.083 25 R HA -0.194 4.130 4.340 -0.027 0.000 0.237 25 R C 2.325 178.647 176.300 0.036 0.000 1.137 25 R CA 1.845 57.962 56.100 0.028 0.000 0.951 25 R CB -0.560 29.747 30.300 0.010 0.000 0.851 25 R HN 0.451 nan 8.270 nan 0.000 0.434 26 A N 0.320 123.171 122.820 0.053 0.000 1.892 26 A HA -0.269 4.035 4.320 -0.027 0.000 0.218 26 A C 2.089 179.707 177.584 0.056 0.000 1.188 26 A CA 1.682 53.747 52.037 0.046 0.000 0.631 26 A CB -1.116 17.916 19.000 0.054 0.000 0.822 26 A HN 0.695 nan 8.150 nan 0.000 0.447 27 Y N 0.209 120.500 120.300 -0.016 0.000 2.128 27 Y HA -0.199 4.334 4.550 -0.027 0.000 0.284 27 Y C 2.027 177.912 175.900 -0.024 0.000 1.154 27 Y CA 2.050 60.140 58.100 -0.017 0.000 1.149 27 Y CB -0.325 38.125 38.460 -0.015 0.000 0.976 27 Y HN 0.217 nan 8.280 nan 0.000 0.505 28 L N 0.167 121.381 121.223 -0.015 0.000 2.046 28 L HA -0.223 4.101 4.340 -0.027 0.000 0.208 28 L C 2.804 179.577 176.870 -0.163 0.000 1.077 28 L CA 1.786 56.547 54.840 -0.131 0.000 0.747 28 L CB -0.554 41.491 42.059 -0.024 0.000 0.896 28 L HN 0.248 nan 8.230 nan 0.000 0.432 29 R N 0.247 120.684 120.500 -0.105 0.000 2.103 29 R HA -0.250 4.074 4.340 -0.027 0.000 0.242 29 R C 2.216 178.445 176.300 -0.119 0.000 1.142 29 R CA 1.915 57.960 56.100 -0.092 0.000 0.960 29 R CB -0.289 29.979 30.300 -0.054 0.000 0.858 29 R HN 0.301 nan 8.270 nan 0.000 0.439 30 E N 0.266 120.379 120.200 -0.146 0.000 2.268 30 E HA -0.152 4.182 4.350 -0.027 0.000 0.195 30 E C 1.115 177.600 176.600 -0.192 0.000 0.995 30 E CA 0.963 57.271 56.400 -0.153 0.000 0.836 30 E CB 0.251 29.870 29.700 -0.136 0.000 0.763 30 E HN 0.387 nan 8.360 nan 0.000 0.491 31 K N -0.318 119.926 120.400 -0.261 0.000 2.334 31 K HA 0.013 4.317 4.320 -0.027 0.000 0.195 31 K C 1.943 178.508 176.600 -0.059 0.000 1.045 31 K CA -0.105 56.063 56.287 -0.198 0.000 1.004 31 K CB 0.297 32.583 32.500 -0.356 0.000 0.837 31 K HN 0.059 nan 8.250 nan 0.000 0.510 32 L N 1.327 122.491 121.223 -0.098 0.000 2.034 32 L HA -0.047 4.277 4.340 -0.027 0.000 0.203 32 L C 2.194 179.015 176.870 -0.082 0.000 1.074 32 L CA 1.850 56.657 54.840 -0.055 0.000 0.748 32 L CB -1.122 40.888 42.059 -0.082 0.000 0.905 32 L HN 0.076 nan 8.230 nan 0.000 0.439 33 T N 0.690 115.174 114.554 -0.118 0.000 2.620 33 T HA -0.174 4.160 4.350 -0.027 0.000 0.267 33 T C -0.540 174.045 174.700 -0.192 0.000 1.044 33 T CA 2.184 64.206 62.100 -0.130 0.000 1.161 33 T CB -1.327 67.475 68.868 -0.110 0.000 0.862 33 T HN 0.261 nan 8.240 nan 0.000 0.438 34 P HA -0.020 nan 4.420 nan 0.000 0.230 34 P C 0.600 177.565 177.300 -0.559 0.000 1.158 34 P CA 0.982 63.791 63.100 -0.485 0.000 0.769 34 P CB 0.006 31.308 31.700 -0.664 0.000 0.807 35 H N -2.402 116.632 119.070 -0.060 0.000 2.662 35 H HA 0.407 4.948 4.556 -0.026 0.000 0.268 35 H C -0.026 175.261 175.328 -0.069 0.000 1.152 35 H CA -0.089 55.925 56.048 -0.057 0.000 1.072 35 H CB 0.796 30.525 29.762 -0.055 0.000 1.660 35 H HN -0.053 nan 8.280 nan 0.000 0.584 36 V N 1.013 120.911 119.914 -0.026 0.000 3.049 36 V HA 0.038 4.142 4.120 -0.027 0.000 0.309 36 V C 0.395 176.438 176.094 -0.085 0.000 1.148 36 V CA -0.689 61.568 62.300 -0.071 0.000 0.990 36 V CB 3.201 34.967 31.823 -0.096 0.000 1.039 36 V HN 0.123 nan 8.190 nan 0.000 0.430 37 D N 1.550 121.883 120.400 -0.111 0.000 2.183 37 D HA -0.000 4.624 4.640 -0.027 0.000 0.203 37 D C 0.530 176.797 176.300 -0.056 0.000 0.969 37 D CA 1.178 55.147 54.000 -0.052 0.000 0.842 37 D CB 0.833 41.651 40.800 0.029 0.000 0.957 37 D HN 0.643 nan 8.370 nan 0.000 0.484 38 E N -0.332 119.791 120.200 -0.127 0.000 2.354 38 E HA 0.305 4.639 4.350 -0.027 0.000 0.283 38 E C -1.868 174.660 176.600 -0.120 0.000 0.938 38 E CA -0.388 55.954 56.400 -0.097 0.000 0.777 38 E CB 2.541 32.189 29.700 -0.086 0.000 1.222 38 E HN -0.305 nan 8.360 nan 0.000 0.423 39 V N 4.507 124.383 119.914 -0.064 0.000 2.350 39 V HA 0.419 4.523 4.120 -0.027 0.000 0.285 39 V C -0.015 176.085 176.094 0.010 0.000 1.014 39 V CA -0.535 61.739 62.300 -0.044 0.000 0.831 39 V CB 1.180 32.980 31.823 -0.039 0.000 1.000 39 V HN 0.489 nan 8.190 nan 0.000 0.433 40 V N 2.318 122.261 119.914 0.048 0.000 3.113 40 V HA 0.890 4.994 4.120 -0.027 0.000 0.316 40 V C -0.346 175.927 176.094 0.298 0.000 1.125 40 V CA -0.473 61.924 62.300 0.162 0.000 1.026 40 V CB 2.271 34.214 31.823 0.200 0.000 1.080 40 V HN 0.679 nan 8.190 nan 0.000 0.444 41 T N 1.522 116.282 114.554 0.344 0.000 2.912 41 T HA 0.514 4.848 4.350 -0.027 0.000 0.299 41 T C -1.221 173.668 174.700 0.314 0.000 1.052 41 T CA -0.295 61.998 62.100 0.321 0.000 0.996 41 T CB 1.451 70.416 68.868 0.163 0.000 1.070 41 T HN 1.254 nan 8.240 nan 0.000 0.465 42 D N 1.609 122.182 120.400 0.289 0.000 2.432 42 D HA 0.361 4.985 4.640 -0.027 0.000 0.258 42 D C 1.611 177.946 176.300 0.059 0.000 1.146 42 D CA -0.170 53.887 54.000 0.095 0.000 1.015 42 D CB 0.270 41.081 40.800 0.019 0.000 1.107 42 D HN 0.593 nan 8.370 nan 0.000 0.529 43 G N -0.712 108.089 108.800 0.002 0.000 2.462 43 G HA2 -0.170 3.774 3.960 -0.027 0.000 0.220 43 G HA3 -0.170 3.774 3.960 -0.027 0.000 0.220 43 G C 1.091 175.996 174.900 0.009 0.000 1.121 43 G CA 0.426 45.527 45.100 0.001 0.000 0.758 43 G HN 0.353 nan 8.290 nan 0.000 0.559 44 L N -0.383 120.853 121.223 0.022 0.000 2.616 44 L HA 0.399 4.723 4.340 -0.027 0.000 0.229 44 L C 1.887 178.772 176.870 0.026 0.000 1.110 44 L CA 0.697 55.546 54.840 0.016 0.000 0.884 44 L CB 0.220 42.289 42.059 0.016 0.000 1.115 44 L HN 0.393 nan 8.230 nan 0.000 0.481 45 G N -1.512 107.318 108.800 0.051 0.000 2.205 45 G HA2 -0.148 3.796 3.960 -0.027 0.000 0.180 45 G HA3 -0.148 3.796 3.960 -0.027 0.000 0.180 45 G C 0.710 175.647 174.900 0.062 0.000 1.004 45 G CA -0.334 44.794 45.100 0.047 0.000 0.670 45 G HN 0.569 nan 8.290 nan 0.000 0.496 46 G N 0.547 109.419 108.800 0.121 0.000 2.378 46 G HA2 0.624 4.568 3.960 -0.027 0.000 0.255 46 G HA3 0.624 4.568 3.960 -0.027 0.000 0.255 46 G C 0.130 175.070 174.900 0.067 0.000 1.270 46 G CA 0.219 45.388 45.100 0.114 0.000 0.876 46 G HN 1.059 nan 8.290 nan 0.000 0.521 47 I N -0.324 120.092 120.570 -0.257 0.000 2.437 47 I HA 0.775 4.929 4.170 -0.027 0.000 0.298 47 I C -0.809 174.902 176.117 -0.676 0.000 0.984 47 I CA -1.523 59.637 61.300 -0.234 0.000 1.214 47 I CB 1.418 39.322 38.000 -0.160 0.000 1.365 47 I HN 0.253 nan 8.210 nan 0.000 0.469 48 F N 2.384 122.356 119.950 0.037 0.000 2.588 48 F HA 0.687 5.197 4.527 -0.028 0.000 0.314 48 F C 0.544 176.252 175.800 -0.154 0.000 1.134 48 F CA -0.828 57.138 58.000 -0.057 0.000 0.961 48 F CB 2.257 41.187 39.000 -0.116 0.000 1.239 48 F HN 0.739 nan 8.300 nan 0.000 0.448 49 G N 3.307 112.098 108.800 -0.015 0.000 2.353 49 G HA2 0.587 4.531 3.960 -0.027 0.000 0.284 49 G HA3 0.587 4.531 3.960 -0.027 0.000 0.284 49 G C -0.647 174.089 174.900 -0.273 0.000 1.172 49 G CA -0.464 44.560 45.100 -0.127 0.000 0.854 49 G HN 0.591 nan 8.290 nan 0.000 0.485 50 I N 1.724 122.032 120.570 -0.438 0.000 2.331 50 I HA 0.265 4.419 4.170 -0.027 0.000 0.292 50 I C 0.385 176.153 176.117 -0.583 0.000 0.998 50 I CA -0.379 60.478 61.300 -0.738 0.000 1.267 50 I CB 1.698 39.127 38.000 -0.952 0.000 1.386 50 I HN 0.245 nan 8.210 nan 0.000 0.476 51 K N 6.467 126.582 120.400 -0.475 0.000 2.414 51 K HA 0.281 4.585 4.320 -0.027 0.000 0.251 51 K C -0.430 176.013 176.600 -0.261 0.000 1.037 51 K CA -0.679 55.425 56.287 -0.305 0.000 0.980 51 K CB 0.409 32.815 32.500 -0.157 0.000 1.280 51 K HN 0.535 nan 8.250 nan 0.000 0.451 52 H N 0.604 119.613 119.070 -0.101 0.000 2.871 52 H HA -0.023 4.517 4.556 -0.026 0.000 0.355 52 H C 0.067 175.373 175.328 -0.036 0.000 1.092 52 H CA 0.467 56.475 56.048 -0.066 0.000 1.420 52 H CB 1.466 31.195 29.762 -0.055 0.000 1.400 52 H HN 0.393 nan 8.280 nan 0.000 0.604 53 S N 0.906 116.673 115.700 0.113 0.000 2.501 53 S HA 0.133 4.587 4.470 -0.027 0.000 0.301 53 S C 0.937 175.565 174.600 0.046 0.000 1.096 53 S CA -0.764 57.470 58.200 0.058 0.000 1.063 53 S CB 1.058 64.283 63.200 0.041 0.000 1.042 53 S HN 0.643 nan 8.310 nan 0.000 0.494 54 E N 2.098 122.315 120.200 0.028 0.000 2.358 54 E HA 0.110 4.444 4.350 -0.027 0.000 0.195 54 E C 0.766 177.373 176.600 0.012 0.000 1.010 54 E CA 0.236 56.646 56.400 0.016 0.000 0.856 54 E CB 0.089 29.795 29.700 0.010 0.000 0.795 54 E HN 0.711 nan 8.360 nan 0.000 0.504 55 A N 0.792 123.621 122.820 0.015 0.000 2.498 55 A HA 0.057 4.361 4.320 -0.027 0.000 0.239 55 A C 1.496 179.086 177.584 0.011 0.000 1.068 55 A CA -0.219 51.825 52.037 0.011 0.000 0.766 55 A CB 0.589 19.595 19.000 0.010 0.000 1.003 55 A HN 0.010 nan 8.150 nan 0.000 0.497 56 V N 1.541 121.459 119.914 0.006 0.000 2.237 56 V HA -0.134 3.970 4.120 -0.027 0.000 0.245 56 V C 1.607 177.706 176.094 0.008 0.000 1.046 56 V CA 2.376 64.680 62.300 0.005 0.000 1.007 56 V CB -0.530 31.294 31.823 0.002 0.000 0.638 56 V HN 0.911 nan 8.190 nan 0.000 0.445 57 D N 0.124 120.527 120.400 0.006 0.000 2.615 57 D HA 0.309 4.933 4.640 -0.027 0.000 0.236 57 D C 0.535 176.840 176.300 0.008 0.000 1.233 57 D CA 0.055 54.059 54.000 0.006 0.000 0.829 57 D CB -0.217 40.583 40.800 -0.000 0.000 1.024 57 D HN 0.397 nan 8.370 nan 0.000 0.490 58 A N 2.245 125.074 122.820 0.015 0.000 2.572 58 A HA 0.147 4.450 4.320 -0.027 0.000 0.256 58 A C -2.075 175.523 177.584 0.024 0.000 1.041 58 A CA -0.416 51.633 52.037 0.020 0.000 0.790 58 A CB -0.231 18.789 19.000 0.034 0.000 0.947 58 A HN 0.211 nan 8.150 nan 0.000 0.518 59 P HA 0.248 nan 4.420 nan 0.000 0.284 59 P C -0.547 176.766 177.300 0.022 0.000 1.253 59 P CA -0.466 62.636 63.100 0.004 0.000 0.800 59 P CB 0.747 32.433 31.700 -0.023 0.000 0.961 60 R N 1.337 121.850 120.500 0.022 0.000 2.421 60 R HA 0.331 4.655 4.340 -0.027 0.000 0.305 60 R C -0.406 175.895 176.300 0.002 0.000 1.039 60 R CA -0.210 55.905 56.100 0.025 0.000 1.003 60 R CB 0.197 30.461 30.300 -0.059 0.000 0.959 60 R HN 0.306 nan 8.270 nan 0.000 0.427 61 V N 5.563 125.503 119.914 0.043 0.000 2.487 61 V HA 0.265 4.368 4.120 -0.027 0.000 0.298 61 V C -0.774 175.364 176.094 0.072 0.000 1.028 61 V CA -0.903 61.417 62.300 0.033 0.000 0.860 61 V CB 1.702 33.531 31.823 0.010 0.000 0.991 61 V HN 0.471 nan 8.190 nan 0.000 0.427 62 L N 6.855 128.130 121.223 0.087 0.000 2.296 62 L HA 0.760 5.084 4.340 -0.027 0.000 0.286 62 L C -0.640 176.313 176.870 0.138 0.000 1.023 62 L CA 0.015 54.947 54.840 0.154 0.000 0.812 62 L CB 1.769 43.932 42.059 0.174 0.000 1.223 62 L HN 0.420 nan 8.230 nan 0.000 0.421 63 V N 5.233 125.211 119.914 0.108 0.000 2.407 63 V HA 0.882 4.985 4.120 -0.027 0.000 0.291 63 V C -0.103 176.078 176.094 0.144 0.000 1.018 63 V CA -0.190 62.097 62.300 -0.021 0.000 0.842 63 V CB 1.068 32.854 31.823 -0.061 0.000 0.996 63 V HN 1.003 nan 8.190 nan 0.000 0.426 64 A N 3.859 126.749 122.820 0.117 0.000 2.398 64 A HA 0.879 5.183 4.320 -0.027 0.000 0.301 64 A C 0.013 177.687 177.584 0.149 0.000 1.041 64 A CA -0.252 51.983 52.037 0.329 0.000 0.711 64 A CB 1.873 21.294 19.000 0.702 0.000 1.240 64 A HN 0.893 nan 8.150 nan 0.000 0.420 65 S N 1.482 117.229 115.700 0.079 0.000 2.647 65 S HA 0.797 5.251 4.470 -0.027 0.000 0.284 65 S C -0.055 174.621 174.600 0.127 0.000 1.134 65 S CA -0.386 57.826 58.200 0.020 0.000 1.027 65 S CB 0.535 63.653 63.200 -0.138 0.000 1.180 65 S HN 1.196 nan 8.310 nan 0.000 0.521 66 H N -1.565 117.506 119.070 0.001 0.000 2.768 66 H HA 0.482 5.022 4.556 -0.027 0.000 0.371 66 H C -0.128 175.191 175.328 -0.016 0.000 1.151 66 H CA -0.993 55.063 56.048 0.013 0.000 1.165 66 H CB 1.283 31.068 29.762 0.038 0.000 1.722 66 H HN 0.589 nan 8.280 nan 0.000 0.543 67 M N 0.648 120.279 119.600 0.051 0.000 2.394 67 M HA -0.028 4.436 4.480 -0.027 0.000 0.266 67 M C 0.122 176.439 176.300 0.027 0.000 1.098 67 M CA 0.407 55.700 55.300 -0.012 0.000 1.149 67 M CB 0.043 32.649 32.600 0.010 0.000 1.369 67 M HN 0.619 nan 8.290 nan 0.000 0.450 68 D N 2.277 122.767 120.400 0.150 0.000 2.344 68 D HA 0.110 4.734 4.640 -0.027 0.000 0.244 68 D C -0.331 176.053 176.300 0.141 0.000 1.134 68 D CA -0.082 54.005 54.000 0.144 0.000 0.930 68 D CB 0.772 41.657 40.800 0.143 0.000 1.175 68 D HN 0.407 nan 8.370 nan 0.000 0.437 69 E N -0.990 119.253 120.200 0.072 0.000 2.359 69 E HA 0.466 4.800 4.350 -0.027 0.000 0.266 69 E C -0.104 176.478 176.600 -0.030 0.000 0.920 69 E CA -1.283 55.132 56.400 0.024 0.000 0.788 69 E CB 1.709 31.419 29.700 0.016 0.000 1.279 69 E HN 0.367 nan 8.360 nan 0.000 0.438 70 V N -0.816 118.996 119.914 -0.171 0.000 2.872 70 V HA 0.640 4.744 4.120 -0.027 0.000 0.307 70 V C 0.451 176.622 176.094 0.128 0.000 1.072 70 V CA 0.854 63.023 62.300 -0.217 0.000 1.148 70 V CB 0.232 31.558 31.823 -0.828 0.000 0.954 70 V HN 0.954 nan 8.190 nan 0.000 0.490 71 G N 2.384 111.306 108.800 0.203 0.000 2.578 71 G HA2 0.655 4.599 3.960 -0.027 0.000 0.302 71 G HA3 0.655 4.599 3.960 -0.027 0.000 0.302 71 G C -1.653 172.864 174.900 -0.639 0.000 1.243 71 G CA -0.857 44.235 45.100 -0.012 0.000 0.843 71 G HN 0.709 nan 8.290 nan 0.000 0.486 72 F N -0.548 119.315 119.950 -0.144 0.000 2.640 72 F HA 0.841 5.352 4.527 -0.027 0.000 0.324 72 F C 0.184 175.805 175.800 -0.298 0.000 1.077 72 F CA -0.876 56.926 58.000 -0.330 0.000 0.965 72 F CB 2.701 41.292 39.000 -0.681 0.000 1.351 72 F HN 0.470 nan 8.300 nan 0.000 0.487 73 M N 1.621 121.161 119.600 -0.101 0.000 2.324 73 M HA 0.533 4.997 4.480 -0.027 0.000 0.288 73 M C -1.741 174.449 176.300 -0.183 0.000 1.097 73 M CA -0.808 54.404 55.300 -0.147 0.000 0.928 73 M CB 1.746 34.292 32.600 -0.090 0.000 1.648 73 M HN 0.331 nan 8.290 nan 0.000 0.460 74 V N 4.191 123.982 119.914 -0.205 0.000 2.557 74 V HA 0.032 4.136 4.120 -0.027 0.000 0.301 74 V C 1.028 177.067 176.094 -0.091 0.000 1.026 74 V CA 0.915 63.111 62.300 -0.172 0.000 1.137 74 V CB 0.532 32.247 31.823 -0.181 0.000 0.917 74 V HN 1.061 nan 8.190 nan 0.000 0.484 75 S N 2.662 118.322 115.700 -0.068 0.000 2.499 75 S HA 0.175 4.629 4.470 -0.027 0.000 0.225 75 S C 0.394 174.990 174.600 -0.007 0.000 1.050 75 S CA 0.135 58.314 58.200 -0.035 0.000 0.928 75 S CB 0.144 63.322 63.200 -0.037 0.000 0.803 75 S HN 0.937 nan 8.310 nan 0.000 0.506 76 E N 0.000 120.209 120.200 0.014 0.000 2.392 76 E HA 0.560 4.894 4.350 -0.027 0.000 0.279 76 E C -1.695 174.957 176.600 0.087 0.000 0.964 76 E CA -1.081 55.340 56.400 0.034 0.000 0.777 76 E CB 1.080 30.788 29.700 0.014 0.000 1.249 76 E HN 0.236 nan 8.360 nan 0.000 0.449 77 I N 2.333 122.950 120.570 0.079 0.000 2.328 77 I HA 0.286 4.440 4.170 -0.027 0.000 0.287 77 I C 0.233 176.335 176.117 -0.024 0.000 1.012 77 I CA -1.114 60.227 61.300 0.068 0.000 1.195 77 I CB 1.071 39.127 38.000 0.094 0.000 1.350 77 I HN 0.294 nan 8.210 nan 0.000 0.464 78 K N 6.830 127.186 120.400 -0.072 0.000 2.336 78 K HA 0.123 4.427 4.320 -0.027 0.000 0.262 78 K C -1.568 174.987 176.600 -0.075 0.000 0.992 78 K CA -1.305 54.942 56.287 -0.067 0.000 0.927 78 K CB 0.512 32.967 32.500 -0.074 0.000 0.956 78 K HN 0.201 nan 8.250 nan 0.000 0.495 79 P HA -0.147 nan 4.420 nan 0.000 0.222 79 P C 0.410 177.680 177.300 -0.051 0.000 1.147 79 P CA 1.224 64.298 63.100 -0.043 0.000 0.790 79 P CB 0.141 31.824 31.700 -0.028 0.000 0.780 80 D N -1.918 118.445 120.400 -0.062 0.000 2.349 80 D HA 0.064 4.688 4.640 -0.027 0.000 0.224 80 D C 1.461 177.712 176.300 -0.082 0.000 1.029 80 D CA 0.673 54.638 54.000 -0.059 0.000 0.879 80 D CB -0.802 39.966 40.800 -0.053 0.000 0.906 80 D HN 0.223 nan 8.370 nan 0.000 0.528 81 G N -0.007 108.711 108.800 -0.136 0.000 2.213 81 G HA2 -0.275 3.669 3.960 -0.027 0.000 0.236 81 G HA3 -0.275 3.669 3.960 -0.027 0.000 0.236 81 G C 0.585 175.185 174.900 -0.500 0.000 0.991 81 G CA 0.428 45.404 45.100 -0.206 0.000 0.629 81 G HN 0.775 nan 8.290 nan 0.000 0.517 82 T N -0.643 113.664 114.554 -0.412 0.000 2.788 82 T HA 0.653 4.987 4.350 -0.027 0.000 0.287 82 T C 0.070 174.383 174.700 -0.645 0.000 1.007 82 T CA -0.147 61.649 62.100 -0.506 0.000 1.005 82 T CB 1.250 70.013 68.868 -0.175 0.000 1.012 82 T HN 0.487 nan 8.240 nan 0.000 0.530 83 F N -0.293 119.700 119.950 0.072 0.000 2.522 83 F HA 0.673 5.184 4.527 -0.027 0.000 0.324 83 F C 0.646 176.436 175.800 -0.016 0.000 1.077 83 F CA -1.394 56.614 58.000 0.014 0.000 0.944 83 F CB 1.512 40.510 39.000 -0.004 0.000 1.175 83 F HN 0.231 nan 8.300 nan 0.000 0.468 84 R N 1.440 122.000 120.500 0.101 0.000 2.589 84 R HA 0.746 5.070 4.340 -0.027 0.000 0.293 84 R C -0.865 175.354 176.300 -0.135 0.000 0.963 84 R CA -0.847 55.243 56.100 -0.016 0.000 0.905 84 R CB 1.839 32.135 30.300 -0.008 0.000 1.144 84 R HN 0.621 nan 8.270 nan 0.000 0.459 85 V N -0.966 118.770 119.914 -0.296 0.000 3.019 85 V HA 0.727 4.831 4.120 -0.027 0.000 0.317 85 V C -0.388 175.586 176.094 -0.200 0.000 1.094 85 V CA -0.933 61.127 62.300 -0.401 0.000 1.000 85 V CB 2.288 33.529 31.823 -0.970 0.000 1.060 85 V HN 0.335 nan 8.190 nan 0.000 0.443 86 V N 2.241 122.087 119.914 -0.114 0.000 2.604 86 V HA 0.500 4.604 4.120 -0.027 0.000 0.305 86 V C 0.064 176.208 176.094 0.082 0.000 1.043 86 V CA -0.392 61.905 62.300 -0.006 0.000 0.888 86 V CB 1.802 33.621 31.823 -0.006 0.000 0.995 86 V HN 1.246 nan 8.190 nan 0.000 0.429 87 E N 6.021 126.317 120.200 0.160 0.000 2.360 87 E HA 0.308 4.642 4.350 -0.027 0.000 0.269 87 E C -0.937 175.690 176.600 0.045 0.000 1.022 87 E CA -0.154 56.329 56.400 0.138 0.000 0.887 87 E CB 0.971 30.819 29.700 0.246 0.000 0.990 87 E HN 0.576 nan 8.360 nan 0.000 0.426 88 I N 3.598 124.146 120.570 -0.037 0.000 2.330 88 I HA 0.428 4.582 4.170 -0.027 0.000 0.286 88 I C 0.385 176.508 176.117 0.009 0.000 1.025 88 I CA 0.236 61.535 61.300 -0.002 0.000 1.197 88 I CB 1.121 39.112 38.000 -0.015 0.000 1.358 88 I HN 0.922 nan 8.210 nan 0.000 0.467 89 G N 3.881 112.684 108.800 0.005 0.000 2.730 89 G HA2 -0.016 3.928 3.960 -0.027 0.000 0.686 89 G HA3 -0.016 3.928 3.960 -0.027 0.000 0.686 89 G C -0.075 174.827 174.900 0.004 0.000 1.343 89 G CA -0.610 44.448 45.100 -0.070 0.000 0.826 89 G HN 0.935 nan 8.290 nan 0.000 0.582 90 G N -0.584 108.210 108.800 -0.009 0.000 2.358 90 G HA2 0.486 4.430 3.960 -0.027 0.000 0.273 90 G HA3 0.486 4.430 3.960 -0.027 0.000 0.273 90 G C -0.359 174.593 174.900 0.087 0.000 1.215 90 G CA -0.169 45.006 45.100 0.126 0.000 0.910 90 G HN 0.723 nan 8.290 nan 0.000 0.467 91 W N 1.407 122.787 121.300 0.135 0.000 2.632 91 W HA 0.333 4.978 4.660 -0.024 0.000 0.328 91 W C 0.146 176.787 176.519 0.202 0.000 1.044 91 W CA -0.998 56.461 57.345 0.189 0.000 1.225 91 W CB 1.634 31.230 29.460 0.227 0.000 1.396 91 W HN 0.399 nan 8.180 nan 0.000 0.499 92 N N 4.072 123.029 118.700 0.428 0.000 2.420 92 N HA 0.124 4.848 4.740 -0.027 0.000 0.262 92 N C -1.613 174.116 175.510 0.364 0.000 1.144 92 N CA -1.568 51.672 53.050 0.317 0.000 0.952 92 N CB 1.383 40.010 38.487 0.234 0.000 1.081 92 N HN 0.071 nan 8.380 nan 0.000 0.480 93 P HA -0.089 nan 4.420 nan 0.000 0.221 93 P C 1.478 178.893 177.300 0.192 0.000 1.145 93 P CA 0.876 64.120 63.100 0.240 0.000 0.795 93 P CB 0.209 32.011 31.700 0.170 0.000 0.775 94 M N -0.889 118.815 119.600 0.174 0.000 2.358 94 M HA -0.072 4.392 4.480 -0.027 0.000 0.264 94 M C 1.710 178.100 176.300 0.150 0.000 1.064 94 M CA 1.467 56.846 55.300 0.133 0.000 1.093 94 M CB -1.281 31.384 32.600 0.109 0.000 1.401 94 M HN -0.013 nan 8.290 nan 0.000 0.440 95 V N -4.192 115.863 119.914 0.234 0.000 3.578 95 V HA 0.115 4.219 4.120 -0.027 0.000 0.290 95 V C 1.774 178.043 176.094 0.292 0.000 1.376 95 V CA 0.155 62.614 62.300 0.266 0.000 1.083 95 V CB -0.412 31.627 31.823 0.359 0.000 0.911 95 V HN 0.093 nan 8.190 nan 0.000 0.433 96 V N 0.715 120.789 119.914 0.267 0.000 2.788 96 V HA 0.081 4.185 4.120 -0.027 0.000 0.251 96 V C 1.415 177.526 176.094 0.028 0.000 1.068 96 V CA 1.258 63.681 62.300 0.205 0.000 1.090 96 V CB -0.205 31.725 31.823 0.179 0.000 0.710 96 V HN 0.563 nan 8.190 nan 0.000 0.467 97 S N 0.359 116.057 115.700 -0.004 0.000 2.565 97 S HA 0.297 4.751 4.470 -0.027 0.000 0.276 97 S C 0.654 175.191 174.600 -0.104 0.000 1.326 97 S CA -0.077 58.074 58.200 -0.081 0.000 1.045 97 S CB 0.975 64.145 63.200 -0.050 0.000 0.918 97 S HN 0.552 nan 8.310 nan 0.000 0.505 98 S N 1.982 117.594 115.700 -0.148 0.000 3.667 98 S HA -0.109 4.345 4.470 -0.027 0.000 0.405 98 S C -0.574 173.906 174.600 -0.199 0.000 0.913 98 S CA 0.376 58.487 58.200 -0.148 0.000 1.288 98 S CB -1.076 62.060 63.200 -0.107 0.000 0.905 98 S HN 0.662 nan 8.310 nan 0.000 0.550 99 Q N 0.659 120.311 119.800 -0.247 0.000 2.331 99 Q HA 0.396 4.720 4.340 -0.027 0.000 0.272 99 Q C 0.068 175.803 176.000 -0.441 0.000 1.062 99 Q CA -0.687 54.833 55.803 -0.472 0.000 0.806 99 Q CB 1.593 29.919 28.738 -0.686 0.000 1.312 99 Q HN 0.408 nan 8.270 nan 0.000 0.431 100 R N 1.359 121.618 120.500 -0.402 0.000 2.490 100 R HA 0.527 4.851 4.340 -0.027 0.000 0.280 100 R C -0.628 175.446 176.300 -0.377 0.000 1.077 100 R CA 0.395 56.366 56.100 -0.216 0.000 1.065 100 R CB 0.450 30.699 30.300 -0.085 0.000 1.003 100 R HN 0.385 nan 8.270 nan 0.000 0.470 101 F N 0.207 120.256 119.950 0.165 0.000 2.664 101 F HA 0.401 4.912 4.527 -0.027 0.000 0.317 101 F C -0.166 175.711 175.800 0.129 0.000 1.108 101 F CA -0.919 57.197 58.000 0.194 0.000 0.957 101 F CB 1.538 40.685 39.000 0.246 0.000 1.365 101 F HN 0.103 nan 8.300 nan 0.000 0.475 102 K N 1.705 122.304 120.400 0.333 0.000 2.358 102 K HA 0.501 4.805 4.320 -0.027 0.000 0.260 102 K C -1.325 175.368 176.600 0.156 0.000 0.956 102 K CA -0.627 55.779 56.287 0.200 0.000 0.834 102 K CB 2.144 34.729 32.500 0.142 0.000 1.102 102 K HN 0.506 nan 8.250 nan 0.000 0.431 103 L N 4.585 125.871 121.223 0.105 0.000 2.319 103 L HA 0.242 4.566 4.340 -0.027 0.000 0.280 103 L C -1.174 175.713 176.870 0.029 0.000 1.099 103 L CA -0.713 54.133 54.840 0.010 0.000 0.828 103 L CB 0.384 42.393 42.059 -0.083 0.000 1.150 103 L HN 0.431 nan 8.230 nan 0.000 0.442 104 L N 5.433 126.652 121.223 -0.006 0.000 2.277 104 L HA 0.390 4.714 4.340 -0.027 0.000 0.284 104 L C 0.367 177.242 176.870 0.008 0.000 1.028 104 L CA 0.243 55.095 54.840 0.019 0.000 0.835 104 L CB 1.181 43.246 42.059 0.009 0.000 1.215 104 L HN 0.565 nan 8.230 nan 0.000 0.425 105 T N 2.659 117.249 114.554 0.059 0.000 2.899 105 T HA 0.140 4.474 4.350 -0.027 0.000 0.295 105 T C 1.453 176.191 174.700 0.062 0.000 1.033 105 T CA -0.227 61.904 62.100 0.053 0.000 1.084 105 T CB 1.068 69.995 68.868 0.097 0.000 0.979 105 T HN 0.555 nan 8.240 nan 0.000 0.532 106 R N 1.236 121.761 120.500 0.043 0.000 2.096 106 R HA -0.119 4.205 4.340 -0.027 0.000 0.235 106 R C 1.579 177.917 176.300 0.063 0.000 1.127 106 R CA 1.953 58.084 56.100 0.052 0.000 0.968 106 R CB -0.139 30.183 30.300 0.037 0.000 0.861 106 R HN 0.740 nan 8.270 nan 0.000 0.440 107 D N -1.597 118.847 120.400 0.073 0.000 2.363 107 D HA 0.030 4.653 4.640 -0.027 0.000 0.226 107 D C 0.937 177.322 176.300 0.141 0.000 1.020 107 D CA 0.948 55.006 54.000 0.097 0.000 0.892 107 D CB 0.355 41.210 40.800 0.092 0.000 0.900 107 D HN 0.402 nan 8.370 nan 0.000 0.531 108 G N -0.713 108.173 108.800 0.143 0.000 2.163 108 G HA2 -0.231 3.712 3.960 -0.027 0.000 0.213 108 G HA3 -0.231 3.712 3.960 -0.027 0.000 0.213 108 G C 0.018 175.000 174.900 0.136 0.000 0.991 108 G CA -0.172 44.999 45.100 0.119 0.000 0.653 108 G HN 0.551 nan 8.290 nan 0.000 0.518 109 H N 0.888 119.999 119.070 0.069 0.000 2.790 109 H HA 0.294 4.834 4.556 -0.027 0.000 0.358 109 H C -0.103 175.280 175.328 0.091 0.000 1.103 109 H CA 0.615 56.723 56.048 0.100 0.000 1.426 109 H CB 0.751 30.601 29.762 0.146 0.000 1.424 109 H HN 0.365 nan 8.280 nan 0.000 0.599 110 E N 3.313 123.617 120.200 0.175 0.000 2.683 110 E HA 0.141 4.475 4.350 -0.027 0.000 0.224 110 E C -0.520 176.174 176.600 0.158 0.000 1.046 110 E CA -0.489 55.993 56.400 0.138 0.000 0.811 110 E CB 0.561 30.314 29.700 0.088 0.000 1.296 110 E HN 0.388 nan 8.360 nan 0.000 0.421 111 I N -0.611 120.073 120.570 0.189 0.000 2.365 111 I HA 0.472 4.626 4.170 -0.027 0.000 0.291 111 I C -2.677 173.522 176.117 0.137 0.000 1.004 111 I CA -2.563 58.852 61.300 0.192 0.000 1.311 111 I CB 0.701 38.872 38.000 0.286 0.000 1.401 111 I HN 0.021 nan 8.210 nan 0.000 0.491 112 P HA 0.272 nan 4.420 nan 0.000 0.271 112 P C -1.006 176.357 177.300 0.105 0.000 1.216 112 P CA -0.141 63.011 63.100 0.087 0.000 0.771 112 P CB 1.027 32.749 31.700 0.036 0.000 0.864 113 V N 4.669 124.687 119.914 0.174 0.000 2.808 113 V HA 0.482 4.585 4.120 -0.027 0.000 0.308 113 V C 0.092 176.347 176.094 0.268 0.000 1.099 113 V CA -0.634 61.803 62.300 0.230 0.000 0.920 113 V CB 1.935 33.922 31.823 0.273 0.000 1.014 113 V HN 0.412 nan 8.190 nan 0.000 0.425 114 I N 1.637 122.299 120.570 0.153 0.000 2.693 114 I HA 0.866 5.020 4.170 -0.027 0.000 0.303 114 I C 0.214 176.224 176.117 -0.178 0.000 1.025 114 I CA -0.532 60.804 61.300 0.061 0.000 1.086 114 I CB 2.412 40.393 38.000 -0.032 0.000 1.268 114 I HN 0.596 nan 8.210 nan 0.000 0.440 115 S N 2.623 118.102 115.700 -0.369 0.000 2.586 115 S HA 0.726 5.180 4.470 -0.027 0.000 0.274 115 S C 0.273 174.659 174.600 -0.356 0.000 1.281 115 S CA -0.400 57.338 58.200 -0.770 0.000 1.035 115 S CB 1.298 63.936 63.200 -0.937 0.000 0.962 115 S HN 1.049 nan 8.310 nan 0.000 0.512 133 A N 1.713 124.562 122.820 0.049 0.000 2.290 133 A HA 0.585 4.889 4.320 -0.027 0.000 0.310 133 A C 1.488 179.105 177.584 0.055 0.000 1.202 133 A CA -0.783 51.288 52.037 0.056 0.000 0.837 133 A CB 0.579 19.606 19.000 0.045 0.000 1.139 133 A HN 0.397 nan 8.150 nan 0.000 0.509 134 I N 2.306 122.919 120.570 0.072 0.000 2.151 134 I HA -0.355 3.798 4.170 -0.027 0.000 0.243 134 I C 2.777 178.902 176.117 0.014 0.000 1.080 134 I CA 2.003 63.337 61.300 0.057 0.000 1.339 134 I CB -0.278 37.785 38.000 0.106 0.000 1.039 134 I HN 0.738 nan 8.210 nan 0.000 0.409 135 A N -0.087 122.744 122.820 0.017 0.000 2.139 135 A HA -0.227 4.077 4.320 -0.027 0.000 0.221 135 A C 1.694 179.282 177.584 0.007 0.000 1.159 135 A CA 2.034 54.071 52.037 0.000 0.000 0.662 135 A CB -0.503 18.503 19.000 0.010 0.000 0.796 135 A HN 0.454 nan 8.150 nan 0.000 0.463 136 D N -0.924 119.488 120.400 0.019 0.000 2.379 136 D HA 0.189 4.812 4.640 -0.027 0.000 0.208 136 D C 0.342 176.660 176.300 0.030 0.000 1.065 136 D CA -0.035 53.977 54.000 0.020 0.000 0.848 136 D CB 0.136 40.947 40.800 0.018 0.000 0.949 136 D HN 0.431 nan 8.370 nan 0.000 0.509 137 I N 1.809 122.407 120.570 0.047 0.000 2.556 137 I HA -0.035 4.119 4.170 -0.027 0.000 0.284 137 I C 0.372 176.570 176.117 0.134 0.000 1.114 137 I CA -0.251 61.086 61.300 0.061 0.000 1.418 137 I CB 1.256 39.293 38.000 0.061 0.000 1.394 137 I HN -0.353 nan 8.210 nan 0.000 0.552 138 V N 7.767 127.711 119.914 0.049 0.000 2.470 138 V HA 0.091 4.195 4.120 -0.027 0.000 0.276 138 V C -0.123 176.002 176.094 0.051 0.000 1.040 138 V CA 0.148 62.486 62.300 0.063 0.000 1.008 138 V CB 0.187 32.004 31.823 -0.009 0.000 0.990 138 V HN 0.312 nan 8.190 nan 0.000 0.477 139 F N 3.194 123.127 119.950 -0.028 0.000 2.458 139 F HA 0.555 5.066 4.527 -0.027 0.000 0.336 139 F C 0.121 176.011 175.800 0.149 0.000 1.114 139 F CA -0.816 57.207 58.000 0.039 0.000 0.987 139 F CB 1.726 40.735 39.000 0.014 0.000 1.130 139 F HN 0.407 nan 8.300 nan 0.000 0.458 140 D N 1.537 122.082 120.400 0.242 0.000 2.788 140 D HA 0.378 5.002 4.640 -0.027 0.000 0.247 140 D C 0.350 176.753 176.300 0.171 0.000 1.236 140 D CA -0.293 53.787 54.000 0.132 0.000 0.898 140 D CB 1.882 42.681 40.800 -0.002 0.000 1.401 140 D HN 0.670 nan 8.370 nan 0.000 0.549 141 G N 1.339 110.265 108.800 0.210 0.000 3.393 141 G HA2 0.412 4.356 3.960 -0.027 0.000 0.255 141 G HA3 0.412 4.356 3.960 -0.027 0.000 0.255 141 G C 0.940 175.476 174.900 -0.607 0.000 1.097 141 G CA 0.036 45.132 45.100 -0.007 0.000 0.780 141 G HN 0.913 nan 8.290 nan 0.000 0.540 142 G N -0.133 108.438 108.800 -0.383 0.000 2.246 142 G HA2 -0.279 3.665 3.960 -0.027 0.000 0.273 142 G HA3 -0.279 3.665 3.960 -0.027 0.000 0.273 142 G C 0.035 174.626 174.900 -0.516 0.000 1.055 142 G CA -0.097 44.763 45.100 -0.399 0.000 0.851 142 G HN 0.355 nan 8.290 nan 0.000 0.500 143 F N -0.985 118.903 119.950 -0.103 0.000 2.403 143 F HA 0.631 5.142 4.527 -0.027 0.000 0.326 143 F C 1.418 177.167 175.800 -0.085 0.000 1.081 143 F CA -0.352 57.585 58.000 -0.105 0.000 1.041 143 F CB 1.492 40.424 39.000 -0.114 0.000 1.234 143 F HN 0.061 nan 8.300 nan 0.000 0.503 144 A N 0.233 123.148 122.820 0.158 0.000 2.095 144 A HA 0.203 4.507 4.320 -0.027 0.000 0.212 144 A C -0.349 177.262 177.584 0.044 0.000 1.162 144 A CA 1.024 53.102 52.037 0.069 0.000 0.753 144 A CB -0.610 18.428 19.000 0.063 0.000 0.840 144 A HN 0.827 nan 8.150 nan 0.000 0.468 145 D N -3.760 116.671 120.400 0.052 0.000 2.738 145 D HA 0.142 4.766 4.640 -0.027 0.000 0.308 145 D C 0.259 176.537 176.300 -0.036 0.000 1.311 145 D CA -0.385 53.614 54.000 -0.001 0.000 0.799 145 D CB 0.337 41.138 40.800 0.002 0.000 1.332 145 D HN -0.156 nan 8.370 nan 0.000 0.441 146 K N -0.285 120.082 120.400 -0.055 0.000 2.063 146 K HA -0.122 4.182 4.320 -0.027 0.000 0.208 146 K C 1.932 178.495 176.600 -0.062 0.000 1.048 146 K CA 1.983 58.228 56.287 -0.070 0.000 0.928 146 K CB -0.550 31.921 32.500 -0.047 0.000 0.713 146 K HN 0.443 nan 8.250 nan 0.000 0.442 147 A N 1.024 123.825 122.820 -0.032 0.000 1.883 147 A HA -0.253 4.051 4.320 -0.027 0.000 0.217 147 A C 2.072 179.647 177.584 -0.015 0.000 1.186 147 A CA 1.982 54.008 52.037 -0.018 0.000 0.624 147 A CB -0.647 18.353 19.000 0.000 0.000 0.822 147 A HN 0.599 nan 8.150 nan 0.000 0.444 148 E N -0.343 119.860 120.200 0.006 0.000 2.072 148 E HA -0.080 4.254 4.350 -0.027 0.000 0.191 148 E C 2.185 178.721 176.600 -0.107 0.000 0.985 148 E CA 0.930 57.375 56.400 0.075 0.000 0.801 148 E CB -0.256 29.561 29.700 0.196 0.000 0.750 148 E HN 0.533 nan 8.360 nan 0.000 0.452 149 A N 1.282 123.832 122.820 -0.449 0.000 1.865 149 A HA -0.256 4.048 4.320 -0.027 0.000 0.217 149 A C 1.949 179.342 177.584 -0.318 0.000 1.191 149 A CA 1.856 53.370 52.037 -0.871 0.000 0.623 149 A CB -0.680 17.988 19.000 -0.552 0.000 0.826 149 A HN 0.336 nan 8.150 nan 0.000 0.444 150 E N 0.104 120.217 120.200 -0.146 0.000 2.118 150 E HA -0.180 4.154 4.350 -0.027 0.000 0.195 150 E C 2.217 178.778 176.600 -0.065 0.000 0.992 150 E CA 1.505 57.860 56.400 -0.074 0.000 0.804 150 E CB -0.206 29.466 29.700 -0.046 0.000 0.741 150 E HN 0.795 nan 8.360 nan 0.000 0.458 151 S N -0.202 115.476 115.700 -0.037 0.000 2.515 151 S HA -0.071 4.383 4.470 -0.027 0.000 0.231 151 S C 1.280 175.793 174.600 -0.145 0.000 0.987 151 S CA 0.430 58.597 58.200 -0.054 0.000 0.936 151 S CB -0.148 63.043 63.200 -0.014 0.000 0.766 151 S HN 0.136 nan 8.310 nan 0.000 0.528 152 F N 1.782 121.599 119.950 -0.221 0.000 2.693 152 F HA 0.439 4.950 4.527 -0.027 0.000 0.303 152 F C 1.852 177.331 175.800 -0.535 0.000 1.097 152 F CA 0.003 57.818 58.000 -0.309 0.000 1.330 152 F CB 0.298 39.219 39.000 -0.132 0.000 1.067 152 F HN 0.398 nan 8.300 nan 0.000 0.565 153 G N 0.710 109.381 108.800 -0.215 0.000 2.157 153 G HA2 -0.272 3.672 3.960 -0.027 0.000 0.239 153 G HA3 -0.272 3.672 3.960 -0.027 0.000 0.239 153 G C 0.273 175.111 174.900 -0.104 0.000 0.982 153 G CA -0.269 44.718 45.100 -0.188 0.000 0.650 153 G HN 0.249 nan 8.290 nan 0.000 0.527 154 I N 1.434 121.951 120.570 -0.089 0.000 2.441 154 I HA 0.547 4.701 4.170 -0.027 0.000 0.287 154 I C 0.622 176.712 176.117 -0.044 0.000 1.049 154 I CA -0.387 60.868 61.300 -0.074 0.000 1.381 154 I CB 0.803 38.755 38.000 -0.080 0.000 1.409 154 I HN -0.039 nan 8.210 nan 0.000 0.523 155 R N 5.509 125.980 120.500 -0.048 0.000 2.774 155 R HA 0.467 4.791 4.340 -0.027 0.000 0.272 155 R C -2.765 173.517 176.300 -0.031 0.000 1.000 155 R CA -2.437 53.648 56.100 -0.024 0.000 0.906 155 R CB 1.336 31.624 30.300 -0.020 0.000 1.227 155 R HN 0.168 nan 8.270 nan 0.000 0.468 156 P HA 0.060 nan 4.420 nan 0.000 0.261 156 P C 0.657 177.942 177.300 -0.025 0.000 1.183 156 P CA 1.157 64.247 63.100 -0.016 0.000 0.761 156 P CB 0.363 32.062 31.700 -0.002 0.000 0.785 157 G N 2.148 110.922 108.800 -0.044 0.000 2.231 157 G HA2 -0.166 3.778 3.960 -0.027 0.000 0.206 157 G HA3 -0.166 3.778 3.960 -0.027 0.000 0.206 157 G C -0.105 174.757 174.900 -0.063 0.000 0.996 157 G CA -0.481 44.602 45.100 -0.029 0.000 0.645 157 G HN 0.479 nan 8.290 nan 0.000 0.498 158 D N 1.555 121.895 120.400 -0.101 0.000 2.455 158 D HA 0.440 5.063 4.640 -0.027 0.000 0.241 158 D C 0.913 177.089 176.300 -0.207 0.000 1.138 158 D CA 1.155 55.069 54.000 -0.144 0.000 0.877 158 D CB 1.327 42.036 40.800 -0.152 0.000 1.187 158 D HN 0.269 nan 8.370 nan 0.000 0.451 159 T N 1.560 115.958 114.554 -0.260 0.000 2.832 159 T HA 0.446 4.780 4.350 -0.027 0.000 0.296 159 T C 0.079 174.683 174.700 -0.160 0.000 0.968 159 T CA -0.600 61.328 62.100 -0.287 0.000 1.107 159 T CB 0.054 68.636 68.868 -0.476 0.000 0.916 159 T HN 0.232 nan 8.240 nan 0.000 0.517 160 I N 5.570 126.068 120.570 -0.120 0.000 2.390 160 I HA 0.353 4.507 4.170 -0.027 0.000 0.283 160 I C -0.544 175.637 176.117 0.106 0.000 1.016 160 I CA -0.990 60.285 61.300 -0.041 0.000 1.151 160 I CB 1.755 39.650 38.000 -0.175 0.000 1.293 160 I HN 0.398 nan 8.210 nan 0.000 0.458 161 V N 7.802 127.847 119.914 0.217 0.000 2.472 161 V HA 0.385 4.489 4.120 -0.027 0.000 0.290 161 V C -2.210 174.175 176.094 0.485 0.000 1.037 161 V CA -2.182 60.288 62.300 0.285 0.000 0.908 161 V CB 1.361 33.277 31.823 0.156 0.000 0.985 161 V HN 0.495 nan 8.190 nan 0.000 0.454 162 P HA 0.084 nan 4.420 nan 0.000 0.266 162 P C -0.896 176.418 177.300 0.024 0.000 1.195 162 P CA 0.158 63.303 63.100 0.075 0.000 0.768 162 P CB 0.383 31.910 31.700 -0.287 0.000 0.838 163 D N 1.401 121.806 120.400 0.008 0.000 2.441 163 D HA 0.440 5.064 4.640 -0.027 0.000 0.231 163 D C -1.213 175.141 176.300 0.090 0.000 1.073 163 D CA -0.203 53.833 54.000 0.061 0.000 0.850 163 D CB 0.241 41.082 40.800 0.069 0.000 1.062 163 D HN 0.061 nan 8.370 nan 0.000 0.524 164 S N 2.300 118.046 115.700 0.076 0.000 2.605 164 S HA 0.419 4.873 4.470 -0.027 0.000 0.279 164 S C -0.771 173.872 174.600 0.072 0.000 1.166 164 S CA -0.689 57.569 58.200 0.097 0.000 0.975 164 S CB 0.425 63.708 63.200 0.138 0.000 1.111 164 S HN 0.424 nan 8.310 nan 0.000 0.465 165 S N 3.755 119.494 115.700 0.065 0.000 2.617 165 S HA 0.800 5.254 4.470 -0.027 0.000 0.269 165 S C 0.398 175.040 174.600 0.070 0.000 1.292 165 S CA -0.340 57.893 58.200 0.055 0.000 1.010 165 S CB 1.233 64.464 63.200 0.050 0.000 0.944 165 S HN 1.291 nan 8.310 nan 0.000 0.536 166 A N 1.839 124.695 122.820 0.059 0.000 2.328 166 A HA 0.698 5.002 4.320 -0.027 0.000 0.284 166 A C 0.116 177.843 177.584 0.237 0.000 1.160 166 A CA -0.971 51.123 52.037 0.096 0.000 0.818 166 A CB -0.464 18.529 19.000 -0.011 0.000 1.087 166 A HN 1.227 nan 8.150 nan 0.000 0.504 167 I N -0.338 120.362 120.570 0.216 0.000 2.802 167 I HA 0.632 4.786 4.170 -0.027 0.000 0.298 167 I C -1.226 174.856 176.117 -0.059 0.000 1.176 167 I CA -1.201 60.185 61.300 0.143 0.000 1.025 167 I CB 1.619 39.641 38.000 0.037 0.000 1.243 167 I HN 0.382 nan 8.210 nan 0.000 0.424 168 L N 3.632 124.654 121.223 -0.334 0.000 2.397 168 L HA 0.431 4.755 4.340 -0.027 0.000 0.271 168 L C 0.871 177.596 176.870 -0.242 0.000 1.148 168 L CA 0.603 55.197 54.840 -0.409 0.000 0.825 168 L CB 1.338 43.032 42.059 -0.609 0.000 1.117 168 L HN 0.942 nan 8.230 nan 0.000 0.456 169 T N 0.727 115.155 114.554 -0.211 0.000 2.828 169 T HA 0.411 4.745 4.350 -0.027 0.000 0.290 169 T C 1.355 175.974 174.700 -0.136 0.000 1.019 169 T CA -0.169 61.842 62.100 -0.149 0.000 1.031 169 T CB 0.827 69.615 68.868 -0.133 0.000 1.001 169 T HN 0.679 nan 8.240 nan 0.000 0.531 170 A N 2.266 125.025 122.820 -0.101 0.000 1.927 170 A HA -0.205 4.099 4.320 -0.027 0.000 0.220 170 A C 2.161 179.692 177.584 -0.088 0.000 1.185 170 A CA 2.117 54.102 52.037 -0.087 0.000 0.639 170 A CB -1.230 17.731 19.000 -0.064 0.000 0.820 170 A HN 1.002 nan 8.150 nan 0.000 0.451 171 N N -0.778 117.871 118.700 -0.085 0.000 2.461 171 N HA -0.059 4.665 4.740 -0.027 0.000 0.188 171 N C 0.155 175.611 175.510 -0.090 0.000 1.134 171 N CA 1.053 54.057 53.050 -0.076 0.000 0.878 171 N CB -0.507 37.943 38.487 -0.062 0.000 0.972 171 N HN 0.648 nan 8.380 nan 0.000 0.456 172 E N -1.502 118.626 120.200 -0.121 0.000 3.170 172 E HA -0.219 4.115 4.350 -0.027 0.000 0.284 172 E C 0.237 176.761 176.600 -0.128 0.000 0.967 172 E CA 0.687 56.999 56.400 -0.146 0.000 0.919 172 E CB -0.648 28.973 29.700 -0.131 0.000 1.469 172 E HN 0.321 nan 8.360 nan 0.000 0.444 173 K N 0.102 120.435 120.400 -0.112 0.000 2.284 173 K HA 0.154 4.458 4.320 -0.027 0.000 0.198 173 K C 0.694 177.220 176.600 -0.122 0.000 1.048 173 K CA 0.550 56.783 56.287 -0.091 0.000 0.987 173 K CB 0.245 32.706 32.500 -0.065 0.000 0.800 173 K HN 0.174 nan 8.250 nan 0.000 0.486 174 N N 0.276 118.874 118.700 -0.169 0.000 2.328 174 N HA 0.405 5.129 4.740 -0.027 0.000 0.299 174 N C -0.573 174.730 175.510 -0.345 0.000 1.179 174 N CA -0.559 52.343 53.050 -0.246 0.000 0.793 174 N CB 2.263 40.628 38.487 -0.203 0.000 1.366 174 N HN -0.157 nan 8.380 nan 0.000 0.493 175 I N 1.203 121.417 120.570 -0.594 0.000 2.530 175 I HA 0.451 4.605 4.170 -0.027 0.000 0.297 175 I C -0.370 175.334 176.117 -0.689 0.000 1.011 175 I CA -0.733 60.175 61.300 -0.653 0.000 1.107 175 I CB 2.039 39.564 38.000 -0.790 0.000 1.285 175 I HN 0.246 nan 8.210 nan 0.000 0.436 176 I N 4.978 125.358 120.570 -0.317 0.000 2.362 176 I HA 0.424 4.578 4.170 -0.027 0.000 0.289 176 I C -0.118 175.992 176.117 -0.012 0.000 0.994 176 I CA 0.149 61.370 61.300 -0.132 0.000 1.158 176 I CB 1.531 39.509 38.000 -0.037 0.000 1.315 176 I HN 0.713 nan 8.210 nan 0.000 0.451 177 S N 5.652 121.425 115.700 0.122 0.000 2.661 177 S HA 0.490 4.944 4.470 -0.027 0.000 0.268 177 S C -1.063 173.684 174.600 0.245 0.000 1.162 177 S CA -1.093 57.220 58.200 0.188 0.000 0.817 177 S CB 1.778 65.102 63.200 0.206 0.000 1.141 177 S HN 0.586 nan 8.310 nan 0.000 0.477 178 K N -0.162 120.350 120.400 0.186 0.000 2.098 178 K HA 0.647 4.951 4.320 -0.027 0.000 0.244 178 K C 0.761 177.465 176.600 0.174 0.000 1.014 178 K CA 0.122 56.501 56.287 0.154 0.000 0.917 178 K CB 0.734 33.275 32.500 0.067 0.000 1.072 178 K HN 2.147 nan 8.250 nan 0.000 0.477 179 A N 0.778 123.675 122.820 0.128 0.000 2.816 179 A HA -0.164 4.140 4.320 -0.027 0.000 0.270 179 A C 0.987 178.649 177.584 0.131 0.000 1.413 179 A CA 1.237 53.331 52.037 0.094 0.000 0.866 179 A CB -2.638 16.392 19.000 0.051 0.000 1.032 179 A HN 1.051 nan 8.150 nan 0.000 0.642 180 W N 0.321 121.554 121.300 -0.112 0.000 2.342 180 W HA -0.129 4.511 4.660 -0.033 0.000 0.297 180 W C 0.623 177.042 176.519 -0.167 0.000 1.213 180 W CA 1.383 58.548 57.345 -0.300 0.000 1.251 180 W CB 0.050 29.009 29.460 -0.835 0.000 1.136 180 W HN 0.678 nan 8.180 nan 0.000 0.526 181 D N 0.761 121.130 120.400 -0.052 0.000 2.365 181 D HA -0.012 4.612 4.640 -0.027 0.000 0.237 181 D C -0.468 175.797 176.300 -0.058 0.000 1.190 181 D CA 0.359 54.315 54.000 -0.072 0.000 0.867 181 D CB -0.375 40.463 40.800 0.063 0.000 1.050 181 D HN 0.059 nan 8.370 nan 0.000 0.491 182 N N 3.801 122.356 118.700 -0.241 0.000 2.644 182 N HA 0.070 4.793 4.740 -0.027 0.000 0.313 182 N C 0.489 175.764 175.510 -0.391 0.000 1.863 182 N CA -0.472 52.333 53.050 -0.410 0.000 0.918 182 N CB 0.130 38.114 38.487 -0.837 0.000 1.320 182 N HN 0.166 nan 8.380 nan 0.000 0.490 183 R N 0.039 120.369 120.500 -0.283 0.000 2.236 183 R HA -0.094 4.230 4.340 -0.027 0.000 0.208 183 R C 1.504 177.583 176.300 -0.368 0.000 1.036 183 R CA 0.311 56.278 56.100 -0.222 0.000 1.001 183 R CB -0.870 29.399 30.300 -0.051 0.000 0.896 183 R HN 0.559 nan 8.270 nan 0.000 0.464 184 Y N 1.004 120.675 120.300 -1.049 0.000 2.081 184 Y HA -0.220 4.315 4.550 -0.024 0.000 0.280 184 Y C 2.216 177.815 175.900 -0.501 0.000 1.163 184 Y CA 2.042 59.301 58.100 -1.401 0.000 1.135 184 Y CB -0.704 36.516 38.460 -2.066 0.000 0.970 184 Y HN 0.054 nan 8.280 nan 0.000 0.498 185 G N -0.259 108.088 108.800 -0.756 0.000 2.422 185 G HA2 -0.170 3.774 3.960 -0.027 0.000 0.218 185 G HA3 -0.170 3.774 3.960 -0.027 0.000 0.218 185 G C 1.558 176.235 174.900 -0.370 0.000 1.140 185 G CA 1.123 45.832 45.100 -0.651 0.000 0.775 185 G HN 0.415 nan 8.290 nan 0.000 0.545 186 V N 0.802 120.553 119.914 -0.272 0.000 2.307 186 V HA -0.097 4.007 4.120 -0.027 0.000 0.245 186 V C 2.693 178.778 176.094 -0.016 0.000 1.045 186 V CA 1.291 63.521 62.300 -0.117 0.000 1.024 186 V CB -0.515 31.251 31.823 -0.095 0.000 0.651 186 V HN 0.323 nan 8.190 nan 0.000 0.449 187 L N -0.970 120.249 121.223 -0.006 0.000 2.046 187 L HA -0.225 4.099 4.340 -0.027 0.000 0.208 187 L C 2.472 179.431 176.870 0.149 0.000 1.077 187 L CA 2.178 57.103 54.840 0.143 0.000 0.747 187 L CB -0.215 41.967 42.059 0.204 0.000 0.896 187 L HN 0.390 nan 8.230 nan 0.000 0.432 188 M N -1.115 118.466 119.600 -0.031 0.000 2.117 188 M HA -0.200 4.264 4.480 -0.027 0.000 0.262 188 M C 1.945 178.141 176.300 -0.174 0.000 1.065 188 M CA 1.653 56.808 55.300 -0.242 0.000 1.114 188 M CB -0.082 32.109 32.600 -0.682 0.000 1.361 188 M HN 0.009 nan 8.290 nan 0.000 0.408 189 V N -0.824 119.000 119.914 -0.150 0.000 2.358 189 V HA -0.226 3.878 4.120 -0.027 0.000 0.246 189 V C 2.484 178.547 176.094 -0.052 0.000 1.047 189 V CA 2.007 64.246 62.300 -0.101 0.000 1.035 189 V CB -0.598 31.168 31.823 -0.094 0.000 0.658 189 V HN 0.699 nan 8.190 nan 0.000 0.452 190 S N -0.450 115.246 115.700 -0.007 0.000 2.348 190 S HA -0.233 4.220 4.470 -0.027 0.000 0.221 190 S C 2.005 176.601 174.600 -0.006 0.000 1.033 190 S CA 1.734 59.938 58.200 0.006 0.000 1.010 190 S CB -0.307 62.938 63.200 0.074 0.000 0.891 190 S HN 0.619 nan 8.310 nan 0.000 0.442 191 E N 1.096 121.317 120.200 0.036 0.000 2.110 191 E HA -0.075 4.259 4.350 -0.027 0.000 0.193 191 E C 2.132 178.709 176.600 -0.039 0.000 0.988 191 E CA 0.689 57.109 56.400 0.033 0.000 0.804 191 E CB -0.590 29.197 29.700 0.145 0.000 0.745 191 E HN 0.495 nan 8.360 nan 0.000 0.458 192 L N 0.438 121.625 121.223 -0.060 0.000 2.017 192 L HA -0.194 4.130 4.340 -0.027 0.000 0.208 192 L C 2.349 179.166 176.870 -0.089 0.000 1.073 192 L CA 1.500 56.291 54.840 -0.082 0.000 0.745 192 L CB -0.486 41.516 42.059 -0.095 0.000 0.894 192 L HN 0.065 nan 8.230 nan 0.000 0.432 193 A N -0.454 122.315 122.820 -0.085 0.000 1.883 193 A HA -0.303 4.001 4.320 -0.027 0.000 0.217 193 A C 2.091 179.536 177.584 -0.231 0.000 1.186 193 A CA 2.030 54.015 52.037 -0.086 0.000 0.624 193 A CB -0.623 18.367 19.000 -0.016 0.000 0.822 193 A HN 0.531 nan 8.150 nan 0.000 0.444 194 E N -0.581 119.404 120.200 -0.358 0.000 2.058 194 E HA -0.146 4.188 4.350 -0.027 0.000 0.194 194 E C 2.243 178.665 176.600 -0.296 0.000 0.997 194 E CA 1.187 57.250 56.400 -0.562 0.000 0.801 194 E CB -0.255 29.248 29.700 -0.328 0.000 0.746 194 E HN 0.595 nan 8.360 nan 0.000 0.450 195 A N 0.056 122.779 122.820 -0.161 0.000 1.969 195 A HA -0.120 4.184 4.320 -0.027 0.000 0.218 195 A C 1.797 179.336 177.584 -0.076 0.000 1.169 195 A CA 0.956 52.938 52.037 -0.092 0.000 0.635 195 A CB -0.102 18.863 19.000 -0.058 0.000 0.810 195 A HN 0.194 nan 8.150 nan 0.000 0.445 196 L N -0.723 120.452 121.223 -0.080 0.000 2.592 196 L HA 0.186 4.510 4.340 -0.027 0.000 0.227 196 L C 2.294 179.141 176.870 -0.038 0.000 1.127 196 L CA 0.976 55.785 54.840 -0.051 0.000 0.884 196 L CB -0.686 41.345 42.059 -0.047 0.000 1.065 196 L HN 0.353 nan 8.230 nan 0.000 0.457 197 S N 0.094 115.762 115.700 -0.052 0.000 2.368 197 S HA -0.216 4.237 4.470 -0.027 0.000 0.226 197 S C 2.065 176.674 174.600 0.015 0.000 1.044 197 S CA 1.894 60.096 58.200 0.003 0.000 1.062 197 S CB -0.323 62.888 63.200 0.018 0.000 0.931 197 S HN 0.554 nan 8.310 nan 0.000 0.440 198 G N 1.574 110.375 108.800 0.002 0.000 2.422 198 G HA2 -0.050 3.894 3.960 -0.027 0.000 0.218 198 G HA3 -0.050 3.894 3.960 -0.027 0.000 0.218 198 G C 0.579 175.480 174.900 0.002 0.000 1.140 198 G CA 0.213 45.317 45.100 0.006 0.000 0.775 198 G HN 0.494 nan 8.290 nan 0.000 0.545 199 Q N 0.597 120.395 119.800 -0.004 0.000 2.454 199 Q HA 0.264 4.588 4.340 -0.027 0.000 0.247 199 Q C -0.265 175.735 176.000 -0.002 0.000 1.028 199 Q CA 0.303 56.103 55.803 -0.004 0.000 0.910 199 Q CB 0.715 29.447 28.738 -0.010 0.000 1.276 199 Q HN 0.542 nan 8.270 nan 0.000 0.489 200 K N 1.049 121.450 120.400 0.001 0.000 2.413 200 K HA 0.584 4.888 4.320 -0.027 0.000 0.257 200 K C -0.812 175.790 176.600 0.004 0.000 0.946 200 K CA -0.547 55.742 56.287 0.004 0.000 0.823 200 K CB 0.963 33.467 32.500 0.007 0.000 1.109 200 K HN 0.328 nan 8.250 nan 0.000 0.427 201 L N 1.419 122.644 121.223 0.003 0.000 2.375 201 L HA 0.425 4.749 4.340 -0.027 0.000 0.268 201 L C 1.384 178.259 176.870 0.008 0.000 1.058 201 L CA -0.742 54.100 54.840 0.003 0.000 0.803 201 L CB 1.311 43.369 42.059 -0.002 0.000 1.212 201 L HN 0.995 nan 8.230 nan 0.000 0.451 202 G N 0.303 109.108 108.800 0.008 0.000 3.181 202 G HA2 0.021 3.965 3.960 -0.027 0.000 0.219 202 G HA3 0.021 3.965 3.960 -0.027 0.000 0.219 202 G C 0.093 174.996 174.900 0.005 0.000 1.182 202 G CA -0.026 45.078 45.100 0.006 0.000 0.791 202 G HN 0.771 nan 8.290 nan 0.000 0.537 203 N N -1.642 117.063 118.700 0.008 0.000 2.284 203 N HA 0.398 5.122 4.740 -0.027 0.000 0.289 203 N C -1.092 174.436 175.510 0.029 0.000 1.179 203 N CA -1.030 52.028 53.050 0.014 0.000 0.774 203 N CB 1.545 40.033 38.487 0.001 0.000 1.548 203 N HN -0.152 nan 8.380 nan 0.000 0.473 204 E N 1.002 121.237 120.200 0.059 0.000 2.029 204 E HA 0.207 4.540 4.350 -0.027 0.000 0.276 204 E C -1.328 175.344 176.600 0.120 0.000 1.163 204 E CA -0.452 56.001 56.400 0.089 0.000 0.909 204 E CB 0.083 29.880 29.700 0.161 0.000 1.046 204 E HN 0.573 nan 8.360 nan 0.000 0.406 205 L N 6.097 127.327 121.223 0.013 0.000 2.276 205 L HA 0.346 4.670 4.340 -0.027 0.000 0.286 205 L C -1.575 175.261 176.870 -0.056 0.000 1.061 205 L CA -0.318 54.533 54.840 0.019 0.000 0.807 205 L CB 0.338 42.378 42.059 -0.031 0.000 1.177 205 L HN 0.466 nan 8.230 nan 0.000 0.429 206 Y N 6.164 126.398 120.300 -0.109 0.000 2.464 206 Y HA 0.489 5.022 4.550 -0.028 0.000 0.326 206 Y C -0.372 175.522 175.900 -0.009 0.000 0.969 206 Y CA -0.436 57.573 58.100 -0.151 0.000 1.270 206 Y CB 1.262 39.547 38.460 -0.291 0.000 1.103 206 Y HN 0.472 nan 8.280 nan 0.000 0.491 207 L N 3.330 124.627 121.223 0.123 0.000 2.322 207 L HA 0.924 5.248 4.340 -0.027 0.000 0.281 207 L C 0.169 177.154 176.870 0.190 0.000 1.014 207 L CA -0.033 54.886 54.840 0.132 0.000 0.815 207 L CB 1.417 43.483 42.059 0.012 0.000 1.247 207 L HN 0.800 nan 8.230 nan 0.000 0.421 208 G N 1.987 110.905 108.800 0.197 0.000 2.441 208 G HA2 0.254 4.198 3.960 -0.027 0.000 0.225 208 G HA3 0.254 4.198 3.960 -0.027 0.000 0.225 208 G C -1.769 173.000 174.900 -0.218 0.000 1.200 208 G CA -0.196 44.815 45.100 -0.149 0.000 0.947 208 G HN 0.529 nan 8.290 nan 0.000 0.484 209 S N -0.304 115.016 115.700 -0.635 0.000 2.546 209 S HA 0.595 5.049 4.470 -0.027 0.000 0.272 209 S C -1.006 173.455 174.600 -0.230 0.000 1.140 209 S CA -0.727 57.318 58.200 -0.258 0.000 0.920 209 S CB 1.244 64.345 63.200 -0.165 0.000 1.083 209 S HN 0.610 nan 8.310 nan 0.000 0.476 210 N N 1.395 120.170 118.700 0.126 0.000 2.467 210 N HA 0.297 5.021 4.740 -0.027 0.000 0.262 210 N C -0.414 175.183 175.510 0.145 0.000 1.234 210 N CA -0.210 52.979 53.050 0.231 0.000 0.952 210 N CB 1.313 39.971 38.487 0.285 0.000 1.158 210 N HN 0.424 nan 8.380 nan 0.000 0.463 211 V N 1.179 121.175 119.914 0.136 0.000 2.716 211 V HA 0.144 4.247 4.120 -0.027 0.000 0.304 211 V C 0.161 176.306 176.094 0.086 0.000 1.053 211 V CA -0.269 62.088 62.300 0.095 0.000 0.984 211 V CB 0.641 32.505 31.823 0.069 0.000 1.021 211 V HN 0.766 nan 8.190 nan 0.000 0.467 212 Q N 2.135 121.976 119.800 0.068 0.000 2.451 212 Q HA -0.214 4.110 4.340 -0.027 0.000 0.305 212 Q C 1.054 177.052 176.000 -0.003 0.000 1.345 212 Q CA 0.981 56.806 55.803 0.036 0.000 0.854 212 Q CB -0.642 28.112 28.738 0.027 0.000 1.162 212 Q HN 0.869 nan 8.270 nan 0.000 0.440 213 E N 0.841 120.999 120.200 -0.070 0.000 2.112 213 E HA -0.142 4.192 4.350 -0.027 0.000 0.190 213 E C 1.098 177.575 176.600 -0.205 0.000 0.979 213 E CA 0.853 57.121 56.400 -0.221 0.000 0.814 213 E CB 0.348 29.672 29.700 -0.626 0.000 0.762 213 E HN 0.407 nan 8.360 nan 0.000 0.460 214 E N 0.486 120.582 120.200 -0.172 0.000 2.333 214 E HA -0.101 4.233 4.350 -0.027 0.000 0.198 214 E C 1.932 178.506 176.600 -0.044 0.000 1.007 214 E CA 1.062 57.401 56.400 -0.102 0.000 0.845 214 E CB 0.104 29.750 29.700 -0.090 0.000 0.766 214 E HN 0.314 nan 8.360 nan 0.000 0.507 215 V N -3.969 115.929 119.914 -0.026 0.000 3.621 215 V HA 0.519 4.623 4.120 -0.027 0.000 0.285 215 V C 1.072 177.170 176.094 0.007 0.000 1.346 215 V CA 0.405 62.705 62.300 -0.000 0.000 1.104 215 V CB 0.435 32.263 31.823 0.009 0.000 0.913 215 V HN 0.133 nan 8.190 nan 0.000 0.432 216 G N 0.665 109.468 108.800 0.004 0.000 2.334 216 G HA2 -0.039 3.905 3.960 -0.027 0.000 0.222 216 G HA3 -0.039 3.905 3.960 -0.027 0.000 0.222 216 G C 0.022 174.955 174.900 0.055 0.000 1.077 216 G CA -0.331 44.785 45.100 0.026 0.000 0.861 216 G HN 0.810 nan 8.290 nan 0.000 0.508 217 L N -1.265 119.970 121.223 0.020 0.000 3.843 217 L HA -0.297 4.026 4.340 -0.027 0.000 0.411 217 L C 2.375 179.322 176.870 0.128 0.000 1.205 217 L CA 1.082 55.941 54.840 0.031 0.000 0.945 217 L CB -1.448 40.621 42.059 0.017 0.000 1.929 217 L HN 0.510 nan 8.230 nan 0.000 0.934 218 R N 0.664 121.226 120.500 0.104 0.000 2.066 218 R HA -0.071 4.253 4.340 -0.027 0.000 0.232 218 R C 2.209 178.585 176.300 0.126 0.000 1.131 218 R CA 1.539 57.713 56.100 0.122 0.000 0.955 218 R CB -0.346 29.972 30.300 0.029 0.000 0.851 218 R HN 0.574 nan 8.270 nan 0.000 0.432 219 G N 1.193 110.046 108.800 0.089 0.000 2.432 219 G HA2 -0.213 3.731 3.960 -0.027 0.000 0.219 219 G HA3 -0.213 3.731 3.960 -0.027 0.000 0.219 219 G C 1.572 176.526 174.900 0.090 0.000 1.135 219 G CA 0.751 45.911 45.100 0.101 0.000 0.767 219 G HN 0.409 nan 8.290 nan 0.000 0.550 220 A N -0.025 122.823 122.820 0.047 0.000 2.067 220 A HA 0.002 4.306 4.320 -0.027 0.000 0.219 220 A C 2.043 179.516 177.584 -0.184 0.000 1.158 220 A CA 1.280 53.266 52.037 -0.085 0.000 0.661 220 A CB -0.567 18.353 19.000 -0.134 0.000 0.801 220 A HN 0.485 nan 8.150 nan 0.000 0.452 221 H N 0.142 119.151 119.070 -0.101 0.000 2.321 221 H HA -0.112 4.428 4.556 -0.026 0.000 0.300 221 H C 2.577 177.821 175.328 -0.140 0.000 1.087 221 H CA 2.251 58.229 56.048 -0.116 0.000 1.319 221 H CB -0.321 29.391 29.762 -0.082 0.000 1.379 221 H HN 0.701 nan 8.280 nan 0.000 0.501 222 T N -1.165 113.397 114.554 0.014 0.000 2.937 222 T HA -0.081 4.253 4.350 -0.027 0.000 0.260 222 T C 2.389 176.969 174.700 -0.200 0.000 1.051 222 T CA 1.103 63.159 62.100 -0.073 0.000 1.141 222 T CB -0.365 68.481 68.868 -0.037 0.000 0.879 222 T HN 0.342 nan 8.240 nan 0.000 0.459 223 S N 1.545 117.140 115.700 -0.176 0.000 2.371 223 S HA -0.092 4.361 4.470 -0.027 0.000 0.224 223 S C 2.167 176.523 174.600 -0.408 0.000 1.029 223 S CA 1.215 59.215 58.200 -0.334 0.000 0.978 223 S CB -1.397 61.744 63.200 -0.098 0.000 0.833 223 S HN 0.530 nan 8.310 nan 0.000 0.466 224 T N 2.335 116.699 114.554 -0.316 0.000 2.788 224 T HA -0.063 4.271 4.350 -0.027 0.000 0.268 224 T C 1.942 176.477 174.700 -0.275 0.000 1.044 224 T CA 1.890 63.797 62.100 -0.323 0.000 1.139 224 T CB -0.937 67.684 68.868 -0.412 0.000 0.867 224 T HN 0.571 nan 8.240 nan 0.000 0.454 225 T N 1.700 116.098 114.554 -0.259 0.000 2.737 225 T HA -0.028 4.306 4.350 -0.027 0.000 0.265 225 T C 1.952 176.490 174.700 -0.270 0.000 1.038 225 T CA 0.911 62.882 62.100 -0.214 0.000 1.144 225 T CB -0.140 68.632 68.868 -0.160 0.000 0.866 225 T HN 0.321 nan 8.240 nan 0.000 0.434 226 K N 0.217 120.359 120.400 -0.429 0.000 2.103 226 K HA -0.039 4.265 4.320 -0.027 0.000 0.207 226 K C 1.404 177.707 176.600 -0.495 0.000 1.048 226 K CA 1.386 57.328 56.287 -0.575 0.000 0.930 226 K CB -0.170 31.743 32.500 -0.978 0.000 0.716 226 K HN 0.431 nan 8.250 nan 0.000 0.444 227 F N -0.103 119.697 119.950 -0.250 0.000 2.695 227 F HA 0.077 4.588 4.527 -0.027 0.000 0.303 227 F C 0.200 175.744 175.800 -0.427 0.000 1.091 227 F CA -0.565 57.191 58.000 -0.407 0.000 1.300 227 F CB 0.416 39.028 39.000 -0.646 0.000 1.071 227 F HN 0.034 nan 8.300 nan 0.000 0.578 228 D N 1.575 121.883 120.400 -0.153 0.000 2.686 228 D HA -0.149 4.474 4.640 -0.027 0.000 0.235 228 D C -2.373 173.844 176.300 -0.139 0.000 1.160 228 D CA 0.003 53.926 54.000 -0.129 0.000 0.645 228 D CB -0.314 40.435 40.800 -0.085 0.000 1.039 228 D HN 0.115 nan 8.370 nan 0.000 0.423 229 P HA 0.105 nan 4.420 nan 0.000 0.274 229 P C 0.545 177.817 177.300 -0.045 0.000 1.231 229 P CA -0.080 62.954 63.100 -0.110 0.000 0.790 229 P CB 0.815 32.473 31.700 -0.070 0.000 0.951 230 E N -0.086 120.099 120.200 -0.026 0.000 2.230 230 E HA 0.097 4.431 4.350 -0.027 0.000 0.192 230 E C 0.118 176.728 176.600 0.017 0.000 0.987 230 E CA 0.606 57.002 56.400 -0.008 0.000 0.841 230 E CB 0.374 30.064 29.700 -0.018 0.000 0.783 230 E HN 0.172 nan 8.360 nan 0.000 0.481 231 V N 0.427 120.358 119.914 0.028 0.000 3.012 231 V HA 0.367 4.471 4.120 -0.027 0.000 0.307 231 V C -1.644 174.529 176.094 0.131 0.000 1.166 231 V CA -0.899 61.433 62.300 0.053 0.000 0.974 231 V CB 2.386 34.191 31.823 -0.030 0.000 1.040 231 V HN 0.084 nan 8.190 nan 0.000 0.428 232 F N 5.171 125.106 119.950 -0.025 0.000 2.557 232 F HA 0.764 5.276 4.527 -0.025 0.000 0.316 232 F C -1.779 174.002 175.800 -0.032 0.000 1.141 232 F CA -0.712 57.270 58.000 -0.030 0.000 0.922 232 F CB 1.578 40.561 39.000 -0.028 0.000 1.194 232 F HN 0.290 nan 8.300 nan 0.000 0.443 233 L N 6.228 126.947 121.223 -0.840 0.000 2.318 233 L HA 0.616 4.940 4.340 -0.027 0.000 0.277 233 L C 0.121 176.325 176.870 -1.110 0.000 1.008 233 L CA -0.843 53.541 54.840 -0.760 0.000 0.846 233 L CB 0.788 42.616 42.059 -0.386 0.000 1.220 233 L HN 0.745 nan 8.230 nan 0.000 0.423 234 A N 3.634 125.834 122.820 -1.032 0.000 2.407 234 A HA 0.645 4.949 4.320 -0.027 0.000 0.248 234 A C -0.280 177.151 177.584 -0.256 0.000 1.082 234 A CA -0.277 51.456 52.037 -0.507 0.000 0.785 234 A CB 0.533 19.462 19.000 -0.119 0.000 1.020 234 A HN 0.405 nan 8.150 nan 0.000 0.489 235 V N 3.249 123.076 119.914 -0.146 0.000 2.376 235 V HA 0.548 4.652 4.120 -0.027 0.000 0.287 235 V C -0.788 175.287 176.094 -0.031 0.000 1.015 235 V CA -0.369 61.852 62.300 -0.132 0.000 0.834 235 V CB 1.249 32.918 31.823 -0.257 0.000 1.001 235 V HN 0.983 nan 8.190 nan 0.000 0.428 236 D N 2.359 122.835 120.400 0.128 0.000 2.706 236 D HA 0.386 5.009 4.640 -0.027 0.000 0.225 236 D C -1.038 175.305 176.300 0.072 0.000 1.241 236 D CA -0.242 53.840 54.000 0.138 0.000 0.784 236 D CB 2.280 43.142 40.800 0.104 0.000 1.521 236 D HN 0.746 nan 8.370 nan 0.000 0.461 237 C N 1.213 120.461 119.300 -0.086 0.000 2.399 237 C HA 0.982 5.426 4.460 -0.027 0.000 0.348 237 C C -0.140 174.734 174.990 -0.193 0.000 1.183 237 C CA -0.058 58.761 59.018 -0.332 0.000 2.023 237 C CB 0.940 28.298 27.740 -0.636 0.000 2.361 237 C HN 0.447 nan 8.230 nan 0.000 0.521 238 S N 1.655 117.214 115.700 -0.235 0.000 2.661 238 S HA 0.735 5.189 4.470 -0.027 0.000 0.285 238 S C -3.007 171.539 174.600 -0.089 0.000 1.138 238 S CA -0.568 57.542 58.200 -0.149 0.000 0.855 238 S CB 1.978 65.069 63.200 -0.182 0.000 1.136 238 S HN 0.754 nan 8.310 nan 0.000 0.484 239 P HA 0.315 nan 4.420 nan 0.000 0.271 239 P C -1.505 175.872 177.300 0.128 0.000 1.216 239 P CA -0.154 62.984 63.100 0.063 0.000 0.771 239 P CB 0.271 32.020 31.700 0.081 0.000 0.864 240 A N 3.054 125.912 122.820 0.062 0.000 2.252 240 A HA 0.526 4.829 4.320 -0.027 0.000 0.309 240 A C 1.332 178.980 177.584 0.105 0.000 1.285 240 A CA -0.121 51.963 52.037 0.078 0.000 0.900 240 A CB -0.074 18.918 19.000 -0.014 0.000 1.157 240 A HN 0.629 nan 8.150 nan 0.000 0.536 241 G N 1.708 110.606 108.800 0.163 0.000 3.088 241 G HA2 0.100 4.044 3.960 -0.027 0.000 0.217 241 G HA3 0.100 4.044 3.960 -0.027 0.000 0.217 241 G C 0.704 175.687 174.900 0.137 0.000 1.159 241 G CA 0.759 45.981 45.100 0.203 0.000 0.760 241 G HN 0.801 nan 8.290 nan 0.000 0.550 242 D N 0.800 121.242 120.400 0.069 0.000 2.149 242 D HA -0.198 4.426 4.640 -0.027 0.000 0.194 242 D C 2.113 178.409 176.300 -0.006 0.000 1.001 242 D CA 1.238 55.258 54.000 0.032 0.000 0.849 242 D CB -0.810 39.997 40.800 0.011 0.000 0.939 242 D HN 0.133 nan 8.370 nan 0.000 0.449 243 V N -1.085 118.774 119.914 -0.091 0.000 2.809 243 V HA -0.109 3.995 4.120 -0.027 0.000 0.256 243 V C 1.018 176.984 176.094 -0.213 0.000 1.080 243 V CA 1.017 63.201 62.300 -0.193 0.000 1.102 243 V CB -0.559 31.081 31.823 -0.305 0.000 0.705 243 V HN 0.261 nan 8.190 nan 0.000 0.475 244 Y N -0.369 119.977 120.300 0.077 0.000 2.524 244 Y HA 0.436 4.972 4.550 -0.024 0.000 0.266 244 Y C 1.753 177.685 175.900 0.054 0.000 1.180 244 Y CA 0.259 58.404 58.100 0.074 0.000 1.244 244 Y CB 0.563 39.074 38.460 0.086 0.000 1.125 244 Y HN 0.303 nan 8.280 nan 0.000 0.524 245 G N 0.244 109.134 108.800 0.150 0.000 2.184 245 G HA2 -0.288 3.656 3.960 -0.027 0.000 0.264 245 G HA3 -0.288 3.656 3.960 -0.027 0.000 0.264 245 G C 0.759 175.718 174.900 0.099 0.000 0.975 245 G CA 0.086 45.248 45.100 0.104 0.000 0.642 245 G HN 0.666 nan 8.290 nan 0.000 0.536 246 G N -0.716 108.161 108.800 0.128 0.000 2.525 246 G HA2 0.644 4.588 3.960 -0.027 0.000 0.287 246 G HA3 0.644 4.588 3.960 -0.027 0.000 0.287 246 G C 0.212 175.166 174.900 0.090 0.000 1.350 246 G CA 0.258 45.417 45.100 0.100 0.000 1.039 246 G HN 1.037 nan 8.290 nan 0.000 0.513 247 Q N -1.912 117.931 119.800 0.072 0.000 2.204 247 Q HA 0.572 4.896 4.340 -0.027 0.000 0.254 247 Q C -0.050 176.059 176.000 0.181 0.000 0.981 247 Q CA -0.434 55.425 55.803 0.093 0.000 0.897 247 Q CB 1.623 30.394 28.738 0.055 0.000 1.273 247 Q HN 1.769 nan 8.270 nan 0.000 0.464 248 G N 1.291 110.247 108.800 0.260 0.000 3.081 248 G HA2 -0.179 3.765 3.960 -0.027 0.000 0.603 248 G HA3 -0.179 3.765 3.960 -0.027 0.000 0.603 248 G C -1.156 173.834 174.900 0.150 0.000 1.106 248 G CA -0.185 45.110 45.100 0.324 0.000 1.001 248 G HN 0.638 nan 8.290 nan 0.000 0.445 249 K N 2.624 123.085 120.400 0.101 0.000 2.307 249 K HA 0.600 4.904 4.320 -0.027 0.000 0.263 249 K C 0.620 177.234 176.600 0.024 0.000 0.973 249 K CA -1.236 55.081 56.287 0.049 0.000 0.846 249 K CB 0.702 33.228 32.500 0.044 0.000 1.100 249 K HN 0.295 nan 8.250 nan 0.000 0.438 250 I N 3.801 124.373 120.570 0.003 0.000 2.826 250 I HA -0.031 4.123 4.170 -0.027 0.000 0.295 250 I C 1.390 177.509 176.117 0.003 0.000 1.213 250 I CA 1.731 63.031 61.300 -0.000 0.000 1.436 250 I CB 0.528 38.515 38.000 -0.022 0.000 1.348 250 I HN 1.012 nan 8.210 nan 0.000 0.570 251 G N 4.560 113.369 108.800 0.015 0.000 2.195 251 G HA2 -0.255 3.689 3.960 -0.027 0.000 0.246 251 G HA3 -0.255 3.689 3.960 -0.027 0.000 0.246 251 G C 0.770 175.674 174.900 0.007 0.000 0.984 251 G CA 0.244 45.352 45.100 0.013 0.000 0.633 251 G HN 0.544 nan 8.290 nan 0.000 0.525 252 D N 1.319 121.722 120.400 0.005 0.000 2.319 252 D HA 0.468 5.092 4.640 -0.027 0.000 0.230 252 D C 1.554 177.844 176.300 -0.016 0.000 1.094 252 D CA 1.904 55.899 54.000 -0.008 0.000 0.856 252 D CB -0.020 40.781 40.800 0.002 0.000 0.915 252 D HN 1.490 nan 8.370 nan 0.000 0.517 253 G N -0.312 108.488 108.800 0.000 0.000 2.548 253 G HA2 -0.197 3.747 3.960 -0.027 0.000 0.208 253 G HA3 -0.197 3.747 3.960 -0.027 0.000 0.208 253 G C 0.019 174.922 174.900 0.005 0.000 1.308 253 G CA -0.360 44.741 45.100 0.002 0.000 0.924 253 G HN 0.167 nan 8.290 nan 0.000 0.540 254 T N 0.044 114.602 114.554 0.006 0.000 2.868 254 T HA 0.570 4.904 4.350 -0.027 0.000 0.292 254 T C 0.717 175.426 174.700 0.015 0.000 1.028 254 T CA -0.148 61.961 62.100 0.015 0.000 1.059 254 T CB 0.043 68.947 68.868 0.061 0.000 0.991 254 T HN 0.726 nan 8.240 nan 0.000 0.531 255 L N 4.397 125.620 121.223 0.001 0.000 2.289 255 L HA 0.466 4.790 4.340 -0.027 0.000 0.285 255 L C -0.023 176.891 176.870 0.073 0.000 1.049 255 L CA -1.079 53.768 54.840 0.012 0.000 0.804 255 L CB 1.195 43.165 42.059 -0.148 0.000 1.195 255 L HN 0.489 nan 8.230 nan 0.000 0.428 256 I N 3.705 124.338 120.570 0.104 0.000 2.282 256 I HA 0.191 4.345 4.170 -0.027 0.000 0.290 256 I C 0.471 176.755 176.117 0.278 0.000 1.090 256 I CA -0.009 61.358 61.300 0.112 0.000 1.231 256 I CB 0.492 38.429 38.000 -0.105 0.000 1.434 256 I HN 0.683 nan 8.210 nan 0.000 0.487 257 R N 6.269 126.894 120.500 0.209 0.000 2.419 257 R HA 0.148 4.472 4.340 -0.027 0.000 0.305 257 R C 0.713 177.127 176.300 0.189 0.000 1.242 257 R CA -0.262 55.937 56.100 0.165 0.000 1.105 257 R CB 0.086 30.456 30.300 0.116 0.000 1.116 257 R HN 0.531 nan 8.270 nan 0.000 0.523 258 F N 2.623 122.736 119.950 0.272 0.000 2.512 258 F HA 0.198 4.705 4.527 -0.033 0.000 0.296 258 F C -0.338 175.615 175.800 0.255 0.000 1.110 258 F CA -0.451 57.699 58.000 0.250 0.000 1.446 258 F CB -0.067 39.095 39.000 0.270 0.000 1.092 258 F HN 0.289 nan 8.300 nan 0.000 0.554 259 Y N 1.631 121.701 120.300 -0.384 0.000 2.479 259 Y HA 0.480 5.012 4.550 -0.029 0.000 0.338 259 Y C -1.764 174.020 175.900 -0.194 0.000 1.055 259 Y CA -1.827 56.152 58.100 -0.202 0.000 1.023 259 Y CB 1.431 39.817 38.460 -0.123 0.000 1.287 259 Y HN 0.265 nan 8.280 nan 0.000 0.447 260 D N 4.337 124.157 120.400 -0.967 0.000 2.615 260 D HA 0.427 5.051 4.640 -0.027 0.000 0.267 260 D C -2.838 172.873 176.300 -0.981 0.000 1.236 260 D CA -1.971 51.543 54.000 -0.810 0.000 0.839 260 D CB 2.101 42.740 40.800 -0.269 0.000 1.380 260 D HN 0.194 nan 8.370 nan 0.000 0.433 261 P HA 0.096 nan 4.420 nan 0.000 0.225 261 P C 1.101 178.317 177.300 -0.141 0.000 1.148 261 P CA 1.467 64.439 63.100 -0.213 0.000 0.779 261 P CB 0.195 31.873 31.700 -0.037 0.000 0.780 262 G N -3.141 105.579 108.800 -0.133 0.000 3.044 262 G HA2 0.000 3.944 3.960 -0.027 0.000 0.223 262 G HA3 0.000 3.944 3.960 -0.027 0.000 0.223 262 G C 0.073 174.980 174.900 0.011 0.000 1.123 262 G CA 0.283 45.370 45.100 -0.022 0.000 0.765 262 G HN 0.287 nan 8.290 nan 0.000 0.546 263 H N -0.437 118.486 119.070 -0.244 0.000 3.029 263 H HA 0.411 4.950 4.556 -0.028 0.000 0.358 263 H C -1.755 173.428 175.328 -0.241 0.000 1.129 263 H CA -0.523 55.342 56.048 -0.306 0.000 1.230 263 H CB 1.757 31.306 29.762 -0.356 0.000 1.827 263 H HN -0.103 nan 8.280 nan 0.000 0.530 264 L N 5.289 126.090 121.223 -0.703 0.000 2.313 264 L HA 0.229 4.553 4.340 -0.027 0.000 0.283 264 L C -0.046 176.509 176.870 -0.524 0.000 1.013 264 L CA -1.144 53.472 54.840 -0.373 0.000 0.816 264 L CB 1.787 43.786 42.059 -0.100 0.000 1.236 264 L HN 0.366 nan 8.230 nan 0.000 0.419 265 L N 4.839 126.002 121.223 -0.101 0.000 2.562 265 L HA 0.170 4.493 4.340 -0.027 0.000 0.271 265 L C -0.194 176.726 176.870 0.083 0.000 1.167 265 L CA 0.583 55.476 54.840 0.089 0.000 0.917 265 L CB 0.065 42.271 42.059 0.246 0.000 1.187 265 L HN 0.403 nan 8.230 nan 0.000 0.482 266 L N 7.849 129.123 121.223 0.084 0.000 2.452 266 L HA 0.206 4.530 4.340 -0.027 0.000 0.267 266 L C -1.124 175.826 176.870 0.134 0.000 1.188 266 L CA -1.500 53.405 54.840 0.110 0.000 0.821 266 L CB 0.163 42.307 42.059 0.142 0.000 1.102 266 L HN 0.530 nan 8.230 nan 0.000 0.470 267 P HA -0.140 nan 4.420 nan 0.000 0.215 267 P C 1.418 178.792 177.300 0.123 0.000 1.153 267 P CA 1.315 64.488 63.100 0.121 0.000 0.853 267 P CB 0.146 31.911 31.700 0.108 0.000 0.788 268 G N -0.634 108.237 108.800 0.118 0.000 2.418 268 G HA2 -0.283 3.661 3.960 -0.027 0.000 0.217 268 G HA3 -0.283 3.661 3.960 -0.027 0.000 0.217 268 G C 1.542 176.510 174.900 0.113 0.000 1.158 268 G CA 1.215 46.370 45.100 0.091 0.000 0.771 268 G HN 0.185 nan 8.290 nan 0.000 0.545 269 M N 0.493 120.170 119.600 0.128 0.000 2.132 269 M HA 0.156 4.620 4.480 -0.027 0.000 0.263 269 M C 2.300 178.718 176.300 0.197 0.000 1.065 269 M CA 1.559 56.957 55.300 0.163 0.000 1.122 269 M CB -0.310 32.384 32.600 0.156 0.000 1.365 269 M HN 0.199 nan 8.290 nan 0.000 0.411 270 K N -0.192 120.310 120.400 0.169 0.000 2.032 270 K HA -0.223 4.081 4.320 -0.027 0.000 0.209 270 K C 1.507 178.187 176.600 0.133 0.000 1.048 270 K CA 1.969 58.351 56.287 0.158 0.000 0.927 270 K CB -0.311 32.286 32.500 0.163 0.000 0.712 270 K HN 0.366 nan 8.250 nan 0.000 0.441 271 D N 0.026 120.510 120.400 0.139 0.000 2.104 271 D HA -0.194 4.430 4.640 -0.027 0.000 0.194 271 D C 1.684 178.068 176.300 0.140 0.000 0.994 271 D CA 1.098 55.172 54.000 0.124 0.000 0.830 271 D CB -0.320 40.554 40.800 0.124 0.000 0.959 271 D HN 0.204 nan 8.370 nan 0.000 0.452 272 F N 1.178 121.144 119.950 0.027 0.000 2.146 272 F HA -0.066 4.447 4.527 -0.023 0.000 0.298 272 F C 2.211 178.029 175.800 0.030 0.000 1.096 272 F CA 0.845 58.855 58.000 0.016 0.000 1.275 272 F CB -0.269 38.731 39.000 -0.001 0.000 1.008 272 F HN -0.121 nan 8.300 nan 0.000 0.480 273 L N -0.321 120.936 121.223 0.057 0.000 2.017 273 L HA -0.250 4.074 4.340 -0.027 0.000 0.208 273 L C 2.448 179.283 176.870 -0.058 0.000 1.073 273 L CA 1.392 56.255 54.840 0.039 0.000 0.745 273 L CB -0.779 41.355 42.059 0.126 0.000 0.894 273 L HN 0.192 nan 8.230 nan 0.000 0.432 274 L N -1.301 119.848 121.223 -0.123 0.000 2.109 274 L HA -0.158 4.166 4.340 -0.027 0.000 0.207 274 L C 2.588 179.373 176.870 -0.143 0.000 1.086 274 L CA 1.084 55.791 54.840 -0.222 0.000 0.760 274 L CB -0.748 41.248 42.059 -0.105 0.000 0.910 274 L HN 0.237 nan 8.230 nan 0.000 0.437 275 T N -0.837 113.658 114.554 -0.100 0.000 2.674 275 T HA -0.175 4.159 4.350 -0.027 0.000 0.265 275 T C 1.904 176.526 174.700 -0.130 0.000 1.039 275 T CA 2.068 64.116 62.100 -0.087 0.000 1.150 275 T CB -0.183 68.653 68.868 -0.052 0.000 0.864 275 T HN 0.356 nan 8.240 nan 0.000 0.427 276 T N 1.911 116.323 114.554 -0.236 0.000 2.788 276 T HA 0.005 4.338 4.350 -0.027 0.000 0.268 276 T C 2.323 177.027 174.700 0.007 0.000 1.044 276 T CA 1.093 63.081 62.100 -0.187 0.000 1.139 276 T CB -0.473 68.153 68.868 -0.404 0.000 0.867 276 T HN 0.404 nan 8.240 nan 0.000 0.454 277 A N 1.295 124.097 122.820 -0.030 0.000 1.930 277 A HA -0.073 4.231 4.320 -0.027 0.000 0.217 277 A C 2.242 179.779 177.584 -0.079 0.000 1.175 277 A CA 1.546 53.438 52.037 -0.242 0.000 0.627 277 A CB -0.473 18.079 19.000 -0.746 0.000 0.815 277 A HN 0.376 nan 8.150 nan 0.000 0.443 278 E N 0.048 120.223 120.200 -0.042 0.000 2.107 278 E HA -0.109 4.225 4.350 -0.027 0.000 0.191 278 E C 1.958 178.560 176.600 0.003 0.000 0.982 278 E CA 1.436 57.845 56.400 0.014 0.000 0.809 278 E CB -0.141 29.571 29.700 0.020 0.000 0.756 278 E HN 0.743 nan 8.360 nan 0.000 0.459 279 E N -0.620 119.573 120.200 -0.011 0.000 2.107 279 E HA -0.026 4.308 4.350 -0.027 0.000 0.191 279 E C 1.429 178.031 176.600 0.002 0.000 0.982 279 E CA 0.872 57.268 56.400 -0.006 0.000 0.809 279 E CB 0.024 29.714 29.700 -0.016 0.000 0.756 279 E HN 0.210 nan 8.360 nan 0.000 0.459 280 A N 0.471 123.296 122.820 0.008 0.000 2.307 280 A HA 0.320 4.624 4.320 -0.027 0.000 0.218 280 A C 1.395 178.989 177.584 0.017 0.000 1.228 280 A CA 0.520 52.570 52.037 0.022 0.000 0.857 280 A CB -0.306 18.724 19.000 0.051 0.000 0.897 280 A HN 0.259 nan 8.150 nan 0.000 0.495 281 G N 0.170 108.975 108.800 0.007 0.000 2.295 281 G HA2 -0.197 3.747 3.960 -0.027 0.000 0.287 281 G HA3 -0.197 3.747 3.960 -0.027 0.000 0.287 281 G C -0.107 174.790 174.900 -0.006 0.000 1.055 281 G CA 0.290 45.392 45.100 0.002 0.000 0.922 281 G HN 0.313 nan 8.290 nan 0.000 0.503 282 I N -0.191 120.366 120.570 -0.021 0.000 2.396 282 I HA 0.303 4.457 4.170 -0.027 0.000 0.292 282 I C 0.782 176.879 176.117 -0.034 0.000 0.999 282 I CA -0.949 60.316 61.300 -0.057 0.000 1.310 282 I CB 1.529 39.400 38.000 -0.215 0.000 1.404 282 I HN 0.236 nan 8.210 nan 0.000 0.496 283 K N 7.391 127.758 120.400 -0.055 0.000 2.312 283 K HA 0.300 4.604 4.320 -0.027 0.000 0.287 283 K C -1.230 175.323 176.600 -0.078 0.000 1.062 283 K CA -0.208 56.020 56.287 -0.100 0.000 0.934 283 K CB 0.479 32.934 32.500 -0.075 0.000 1.027 283 K HN 0.530 nan 8.250 nan 0.000 0.478 284 Y N 0.619 120.801 120.300 -0.197 0.000 2.638 284 Y HA 0.420 4.971 4.550 0.002 0.000 0.339 284 Y C -1.473 174.342 175.900 -0.143 0.000 1.084 284 Y CA -1.214 56.753 58.100 -0.221 0.000 1.068 284 Y CB 1.166 39.401 38.460 -0.374 0.000 1.294 284 Y HN 0.552 nan 8.280 nan 0.000 0.480 285 Q N 0.447 120.289 119.800 0.070 0.000 2.345 285 Q HA 0.450 4.774 4.340 -0.027 0.000 0.275 285 Q C -2.063 174.059 176.000 0.203 0.000 1.063 285 Q CA -1.035 54.820 55.803 0.086 0.000 0.819 285 Q CB 2.306 31.104 28.738 0.100 0.000 1.356 285 Q HN 0.789 nan 8.270 nan 0.000 0.418 286 Y N 1.226 121.706 120.300 0.299 0.000 2.411 286 Y HA 0.236 4.768 4.550 -0.030 0.000 0.333 286 Y C -0.755 175.419 175.900 0.456 0.000 1.186 286 Y CA 0.462 58.807 58.100 0.408 0.000 1.381 286 Y CB 0.635 39.301 38.460 0.343 0.000 1.273 286 Y HN 0.630 nan 8.280 nan 0.000 0.546 287 Y N 2.605 123.178 120.300 0.455 0.000 2.361 287 Y HA 0.367 4.898 4.550 -0.032 0.000 0.328 287 Y C -1.235 174.540 175.900 -0.208 0.000 1.044 287 Y CA -1.597 56.597 58.100 0.157 0.000 1.085 287 Y CB 1.127 39.628 38.460 0.069 0.000 1.194 287 Y HN 0.730 nan 8.280 nan 0.000 0.438 288 C N 6.480 125.411 119.300 -0.616 0.000 2.200 288 C HA 0.736 5.180 4.460 -0.027 0.000 0.328 288 C C 0.934 175.555 174.990 -0.614 0.000 1.148 288 C CA -0.084 58.535 59.018 -0.665 0.000 1.624 288 C CB -1.727 25.874 27.740 -0.232 0.000 2.167 288 C HN 1.064 nan 8.230 nan 0.000 0.484 289 G N 4.558 113.149 108.800 -0.349 0.000 2.483 289 G HA2 0.306 4.250 3.960 -0.027 0.000 0.248 289 G HA3 0.306 4.250 3.960 -0.027 0.000 0.248 289 G C 0.386 175.248 174.900 -0.064 0.000 1.248 289 G CA -0.285 44.744 45.100 -0.118 0.000 0.838 289 G HN 0.881 nan 8.290 nan 0.000 0.566 290 K N 0.833 121.218 120.400 -0.025 0.000 2.370 290 K HA 0.214 4.518 4.320 -0.027 0.000 0.194 290 K C 1.363 177.964 176.600 0.001 0.000 1.070 290 K CA 0.387 56.677 56.287 0.006 0.000 0.998 290 K CB 0.967 33.469 32.500 0.003 0.000 0.911 290 K HN 0.531 nan 8.250 nan 0.000 0.533 291 G N -0.047 108.754 108.800 0.001 0.000 2.552 291 G HA2 0.557 4.501 3.960 -0.027 0.000 0.324 291 G HA3 0.557 4.501 3.960 -0.027 0.000 0.324 291 G C -0.639 174.249 174.900 -0.020 0.000 1.217 291 G CA -0.717 44.378 45.100 -0.009 0.000 0.989 291 G HN 0.122 nan 8.290 nan 0.000 0.490 292 G N -1.144 107.645 108.800 -0.018 0.000 2.410 292 G HA2 0.600 4.544 3.960 -0.027 0.000 0.330 292 G HA3 0.600 4.544 3.960 -0.027 0.000 0.330 292 G C 0.025 174.914 174.900 -0.019 0.000 1.142 292 G CA 0.266 45.351 45.100 -0.025 0.000 0.902 292 G HN 0.945 nan 8.290 nan 0.000 0.491 293 T N -1.816 112.722 114.554 -0.027 0.000 2.910 293 T HA 0.345 4.679 4.350 -0.027 0.000 0.287 293 T C 0.535 175.235 174.700 -0.001 0.000 1.050 293 T CA -0.522 61.572 62.100 -0.011 0.000 1.011 293 T CB 1.894 70.756 68.868 -0.009 0.000 1.195 293 T HN 0.208 nan 8.240 nan 0.000 0.540 294 D N 0.552 120.985 120.400 0.054 0.000 2.203 294 D HA -0.136 4.488 4.640 -0.027 0.000 0.199 294 D C 2.265 178.617 176.300 0.087 0.000 0.997 294 D CA 1.778 55.832 54.000 0.090 0.000 0.863 294 D CB -0.641 40.299 40.800 0.233 0.000 0.928 294 D HN 0.756 nan 8.370 nan 0.000 0.458 295 A N 0.628 123.540 122.820 0.153 0.000 1.986 295 A HA -0.110 4.194 4.320 -0.027 0.000 0.220 295 A C 2.416 179.958 177.584 -0.070 0.000 1.171 295 A CA 2.165 54.230 52.037 0.046 0.000 0.640 295 A CB -1.067 17.737 19.000 -0.326 0.000 0.811 295 A HN 0.324 nan 8.150 nan 0.000 0.451 296 G N -0.683 108.082 108.800 -0.058 0.000 2.469 296 G HA2 -0.053 3.891 3.960 -0.027 0.000 0.219 296 G HA3 -0.053 3.891 3.960 -0.027 0.000 0.219 296 G C 1.662 176.668 174.900 0.177 0.000 1.150 296 G CA 1.595 46.733 45.100 0.064 0.000 0.763 296 G HN 0.855 nan 8.290 nan 0.000 0.561 297 A N 0.613 123.412 122.820 -0.034 0.000 1.911 297 A HA 0.570 4.874 4.320 -0.027 0.000 0.212 297 A C 2.766 180.159 177.584 -0.318 0.000 1.189 297 A CA 1.597 53.459 52.037 -0.291 0.000 0.639 297 A CB -0.640 17.983 19.000 -0.629 0.000 0.839 297 A HN 0.711 nan 8.150 nan 0.000 0.449 298 A N 0.641 123.286 122.820 -0.292 0.000 1.883 298 A HA -0.239 4.065 4.320 -0.027 0.000 0.217 298 A C 2.042 179.500 177.584 -0.211 0.000 1.186 298 A CA 1.870 53.646 52.037 -0.436 0.000 0.624 298 A CB -1.094 17.300 19.000 -1.010 0.000 0.822 298 A HN 0.855 nan 8.150 nan 0.000 0.444 299 H N -0.234 118.747 119.070 -0.148 0.000 2.518 299 H HA 0.056 4.597 4.556 -0.025 0.000 0.289 299 H C 1.322 176.631 175.328 -0.032 0.000 1.051 299 H CA 1.391 57.432 56.048 -0.012 0.000 1.280 299 H CB -0.576 29.280 29.762 0.157 0.000 1.380 299 H HN 0.463 nan 8.280 nan 0.000 0.566 300 L N 0.162 121.104 121.223 -0.468 0.000 2.592 300 L HA 0.139 4.463 4.340 -0.027 0.000 0.227 300 L C 0.628 177.367 176.870 -0.219 0.000 1.127 300 L CA -0.050 54.544 54.840 -0.410 0.000 0.884 300 L CB 0.073 41.906 42.059 -0.377 0.000 1.065 300 L HN -0.038 nan 8.230 nan 0.000 0.457 301 K N 0.989 121.272 120.400 -0.195 0.000 2.090 301 K HA 0.267 4.571 4.320 -0.027 0.000 0.250 301 K C 0.288 176.818 176.600 -0.118 0.000 1.004 301 K CA -0.346 55.850 56.287 -0.151 0.000 0.919 301 K CB 0.895 33.284 32.500 -0.185 0.000 1.045 301 K HN 0.084 nan 8.250 nan 0.000 0.471 302 N N -0.048 118.594 118.700 -0.098 0.000 1.129 302 N HA -0.323 4.400 4.740 -0.027 0.000 0.117 302 N C 1.131 176.602 175.510 -0.064 0.000 0.722 302 N CA 1.676 54.680 53.050 -0.077 0.000 0.850 302 N CB -1.255 37.184 38.487 -0.080 0.000 1.124 302 N HN 0.794 nan 8.380 nan 0.000 0.607 303 G N -0.177 108.594 108.800 -0.049 0.000 2.848 303 G HA2 0.426 4.370 3.960 -0.027 0.000 0.208 303 G HA3 0.426 4.370 3.960 -0.027 0.000 0.208 303 G C 0.518 175.401 174.900 -0.029 0.000 1.152 303 G CA 0.824 45.904 45.100 -0.033 0.000 0.789 303 G HN 1.210 nan 8.290 nan 0.000 0.531 304 G N -1.638 107.137 108.800 -0.042 0.000 3.067 304 G HA2 0.159 4.103 3.960 -0.027 0.000 0.686 304 G HA3 0.159 4.103 3.960 -0.027 0.000 0.686 304 G C -0.982 173.930 174.900 0.021 0.000 1.119 304 G CA -0.478 44.605 45.100 -0.028 0.000 0.790 304 G HN 0.840 nan 8.290 nan 0.000 0.605 305 V N 4.490 124.434 119.914 0.050 0.000 2.398 305 V HA 0.444 4.548 4.120 -0.027 0.000 0.282 305 V C -1.981 174.227 176.094 0.190 0.000 1.014 305 V CA -1.475 60.880 62.300 0.092 0.000 0.838 305 V CB 2.084 33.932 31.823 0.042 0.000 1.018 305 V HN 0.653 nan 8.190 nan 0.000 0.432 306 P HA 0.213 nan 4.420 nan 0.000 0.264 306 P C -0.266 177.171 177.300 0.227 0.000 1.183 306 P CA 0.743 63.972 63.100 0.215 0.000 0.763 306 P CB 0.550 32.341 31.700 0.152 0.000 0.807 307 S N 1.016 116.889 115.700 0.289 0.000 2.618 307 S HA 0.816 5.270 4.470 -0.027 0.000 0.277 307 S C -0.476 174.195 174.600 0.117 0.000 1.138 307 S CA -0.550 57.775 58.200 0.209 0.000 0.844 307 S CB 2.055 65.408 63.200 0.255 0.000 1.127 307 S HN 0.508 nan 8.310 nan 0.000 0.474 308 T N -0.410 114.118 114.554 -0.044 0.000 2.645 308 T HA 0.661 4.995 4.350 -0.027 0.000 0.300 308 T C -1.374 173.217 174.700 -0.183 0.000 1.210 308 T CA -0.815 61.234 62.100 -0.086 0.000 1.034 308 T CB 1.320 70.205 68.868 0.029 0.000 1.537 308 T HN 0.458 nan 8.240 nan 0.000 0.492 309 T N 1.920 116.404 114.554 -0.117 0.000 2.847 309 T HA 0.483 4.817 4.350 -0.027 0.000 0.291 309 T C -0.599 174.068 174.700 -0.056 0.000 0.998 309 T CA -0.603 61.429 62.100 -0.114 0.000 0.967 309 T CB 0.480 69.299 68.868 -0.081 0.000 0.954 309 T HN 0.439 nan 8.240 nan 0.000 0.441 310 I N 3.839 124.364 120.570 -0.076 0.000 2.363 310 I HA 0.480 4.634 4.170 -0.027 0.000 0.292 310 I C 0.967 177.132 176.117 0.080 0.000 1.075 310 I CA -0.236 61.058 61.300 -0.009 0.000 1.333 310 I CB -0.006 37.931 38.000 -0.105 0.000 1.415 310 I HN 0.757 nan 8.210 nan 0.000 0.502 311 G N 5.092 113.938 108.800 0.077 0.000 2.605 311 G HA2 0.676 4.620 3.960 -0.027 0.000 0.296 311 G HA3 0.676 4.620 3.960 -0.027 0.000 0.296 311 G C -1.535 173.274 174.900 -0.152 0.000 1.304 311 G CA -0.424 44.665 45.100 -0.018 0.000 0.941 311 G HN 0.278 nan 8.290 nan 0.000 0.475 312 V N -0.218 119.420 119.914 -0.459 0.000 2.769 312 V HA 0.553 4.657 4.120 -0.027 0.000 0.312 312 V C 0.347 176.207 176.094 -0.390 0.000 1.061 312 V CA -0.723 61.317 62.300 -0.433 0.000 0.931 312 V CB 1.724 33.139 31.823 -0.680 0.000 1.010 312 V HN 1.215 nan 8.190 nan 0.000 0.433 313 C N 2.883 122.033 119.300 -0.248 0.000 2.349 313 C HA 1.035 5.479 4.460 -0.027 0.000 0.361 313 C C 0.102 175.060 174.990 -0.055 0.000 1.189 313 C CA -0.391 58.504 59.018 -0.204 0.000 2.155 313 C CB 0.536 28.158 27.740 -0.196 0.000 2.336 313 C HN 1.341 nan 8.230 nan 0.000 0.540 314 A N 1.712 124.518 122.820 -0.023 0.000 2.594 314 A HA 0.789 5.093 4.320 -0.027 0.000 0.295 314 A C -0.874 176.682 177.584 -0.047 0.000 1.071 314 A CA -0.805 51.263 52.037 0.052 0.000 0.685 314 A CB 1.021 20.134 19.000 0.189 0.000 1.285 314 A HN 0.919 nan 8.150 nan 0.000 0.405 315 R N 0.716 121.109 120.500 -0.179 0.000 2.357 315 R HA 0.485 4.809 4.340 -0.027 0.000 0.296 315 R C -1.140 174.876 176.300 -0.474 0.000 1.052 315 R CA -0.338 55.407 56.100 -0.592 0.000 0.988 315 R CB 0.214 29.813 30.300 -1.169 0.000 1.025 315 R HN 0.824 nan 8.270 nan 0.000 0.469 316 Y N -0.906 119.496 120.300 0.170 0.000 3.305 316 Y HA -0.212 4.325 4.550 -0.021 0.000 0.209 316 Y C 0.058 176.038 175.900 0.133 0.000 1.354 316 Y CA -0.671 57.530 58.100 0.168 0.000 1.392 316 Y CB -2.679 35.886 38.460 0.176 0.000 1.446 316 Y HN 0.534 nan 8.280 nan 0.000 0.553 317 I N 1.395 122.058 120.570 0.156 0.000 3.003 317 I HA -0.058 4.096 4.170 -0.027 0.000 0.294 317 I C 1.645 177.824 176.117 0.104 0.000 1.237 317 I CA 0.753 62.108 61.300 0.092 0.000 1.417 317 I CB -0.051 37.926 38.000 -0.038 0.000 1.340 317 I HN 0.547 nan 8.210 nan 0.000 0.594 318 H N 1.958 120.955 119.070 -0.121 0.000 2.819 318 H HA -0.144 4.396 4.556 -0.026 0.000 0.315 318 H C -0.008 175.037 175.328 -0.472 0.000 1.242 318 H CA 0.315 56.122 56.048 -0.401 0.000 1.157 318 H CB -1.134 28.373 29.762 -0.426 0.000 1.451 318 H HN 0.671 nan 8.280 nan 0.000 0.430 319 S N -1.686 113.983 115.700 -0.052 0.000 2.752 319 S HA 0.293 4.747 4.470 -0.027 0.000 0.284 319 S C 0.622 175.386 174.600 0.273 0.000 1.189 319 S CA -0.916 57.406 58.200 0.204 0.000 0.835 319 S CB 1.568 64.952 63.200 0.306 0.000 1.192 319 S HN 0.362 nan 8.310 nan 0.000 0.506 320 H N 0.226 119.454 119.070 0.264 0.000 2.512 320 H HA 0.208 4.747 4.556 -0.027 0.000 0.279 320 H C -0.047 175.379 175.328 0.164 0.000 0.999 320 H CA 0.554 56.718 56.048 0.192 0.000 1.283 320 H CB 0.289 30.125 29.762 0.122 0.000 1.421 320 H HN 0.374 nan 8.280 nan 0.000 0.554 321 Q N 1.477 121.460 119.800 0.304 0.000 2.965 321 Q HA 0.219 4.543 4.340 -0.027 0.000 0.288 321 Q C -0.477 175.726 176.000 0.339 0.000 0.974 321 Q CA -0.167 55.787 55.803 0.251 0.000 0.849 321 Q CB 1.005 29.844 28.738 0.169 0.000 1.280 321 Q HN 0.084 nan 8.270 nan 0.000 0.441 322 T N 1.492 116.246 114.554 0.334 0.000 2.832 322 T HA 0.484 4.818 4.350 -0.027 0.000 0.296 322 T C -0.025 174.885 174.700 0.349 0.000 0.968 322 T CA -0.214 62.110 62.100 0.373 0.000 1.107 322 T CB 0.874 69.957 68.868 0.358 0.000 0.916 322 T HN 0.326 nan 8.240 nan 0.000 0.517 323 L N 5.165 126.535 121.223 0.244 0.000 2.333 323 L HA 0.716 5.040 4.340 -0.027 0.000 0.280 323 L C -1.395 175.504 176.870 0.047 0.000 1.004 323 L CA -0.858 54.006 54.840 0.040 0.000 0.820 323 L CB 0.768 42.855 42.059 0.046 0.000 1.247 323 L HN 0.825 nan 8.230 nan 0.000 0.416 324 Y N 2.850 123.048 120.300 -0.170 0.000 2.638 324 Y HA 0.840 5.371 4.550 -0.032 0.000 0.335 324 Y C -0.874 174.917 175.900 -0.181 0.000 1.155 324 Y CA -1.229 56.759 58.100 -0.187 0.000 1.046 324 Y CB 1.040 39.329 38.460 -0.285 0.000 1.303 324 Y HN 0.569 nan 8.280 nan 0.000 0.460 325 A N 2.798 125.654 122.820 0.059 0.000 2.306 325 A HA 0.524 4.828 4.320 -0.027 0.000 0.314 325 A C 0.421 178.063 177.584 0.095 0.000 1.164 325 A CA -0.918 51.129 52.037 0.016 0.000 0.822 325 A CB 0.787 19.811 19.000 0.039 0.000 1.130 325 A HN 1.043 nan 8.150 nan 0.000 0.496 326 M N 0.541 120.162 119.600 0.036 0.000 2.236 326 M HA -0.092 4.372 4.480 -0.027 0.000 0.266 326 M C 1.244 177.663 176.300 0.199 0.000 1.070 326 M CA 1.608 56.969 55.300 0.101 0.000 1.137 326 M CB -0.286 32.325 32.600 0.018 0.000 1.378 326 M HN 1.002 nan 8.290 nan 0.000 0.426 327 D N 0.757 121.236 120.400 0.131 0.000 2.149 327 D HA -0.199 4.424 4.640 -0.027 0.000 0.198 327 D C 1.434 177.838 176.300 0.173 0.000 0.990 327 D CA 1.371 55.451 54.000 0.133 0.000 0.839 327 D CB 0.079 40.922 40.800 0.072 0.000 0.948 327 D HN 0.202 nan 8.370 nan 0.000 0.460 328 D N -0.736 119.773 120.400 0.182 0.000 2.133 328 D HA -0.196 4.428 4.640 -0.027 0.000 0.195 328 D C 1.714 178.178 176.300 0.273 0.000 0.997 328 D CA 0.587 54.696 54.000 0.182 0.000 0.840 328 D CB -0.447 40.452 40.800 0.165 0.000 0.947 328 D HN 0.293 nan 8.370 nan 0.000 0.452 329 F N 1.156 121.267 119.950 0.269 0.000 2.102 329 F HA -0.155 4.352 4.527 -0.032 0.000 0.298 329 F C 2.173 178.117 175.800 0.240 0.000 1.105 329 F CA 1.165 59.385 58.000 0.366 0.000 1.239 329 F CB -0.166 39.121 39.000 0.479 0.000 0.991 329 F HN -0.104 nan 8.300 nan 0.000 0.474 330 L N 0.048 121.527 121.223 0.425 0.000 2.012 330 L HA -0.224 4.100 4.340 -0.027 0.000 0.210 330 L C 2.575 179.511 176.870 0.110 0.000 1.073 330 L CA 1.462 56.456 54.840 0.258 0.000 0.748 330 L CB -0.961 41.234 42.059 0.226 0.000 0.891 330 L HN 0.164 nan 8.230 nan 0.000 0.431 331 E N 0.373 120.637 120.200 0.108 0.000 2.058 331 E HA -0.228 4.106 4.350 -0.027 0.000 0.194 331 E C 2.279 178.927 176.600 0.079 0.000 0.997 331 E CA 1.538 57.981 56.400 0.071 0.000 0.801 331 E CB -0.248 29.484 29.700 0.053 0.000 0.746 331 E HN 0.495 nan 8.360 nan 0.000 0.450 332 A N 1.212 124.074 122.820 0.070 0.000 1.898 332 A HA -0.236 4.068 4.320 -0.027 0.000 0.216 332 A C 2.208 179.772 177.584 -0.033 0.000 1.181 332 A CA 1.863 53.949 52.037 0.082 0.000 0.620 332 A CB -0.469 18.607 19.000 0.128 0.000 0.819 332 A HN 0.157 nan 8.150 nan 0.000 0.442 333 Q N 0.162 119.838 119.800 -0.205 0.000 2.020 333 Q HA -0.076 4.248 4.340 -0.027 0.000 0.202 333 Q C 2.082 178.035 176.000 -0.078 0.000 0.982 333 Q CA 2.531 58.186 55.803 -0.246 0.000 0.838 333 Q CB -0.772 27.780 28.738 -0.311 0.000 0.899 333 Q HN 0.528 nan 8.270 nan 0.000 0.423 334 A N -0.356 122.463 122.820 -0.001 0.000 1.940 334 A HA -0.180 4.124 4.320 -0.027 0.000 0.219 334 A C 2.163 179.802 177.584 0.091 0.000 1.176 334 A CA 1.513 53.574 52.037 0.041 0.000 0.631 334 A CB -1.117 17.918 19.000 0.059 0.000 0.814 334 A HN 0.609 nan 8.150 nan 0.000 0.446 335 F N -0.242 119.664 119.950 -0.073 0.000 2.146 335 F HA -0.094 4.426 4.527 -0.013 0.000 0.298 335 F C 2.051 177.794 175.800 -0.095 0.000 1.096 335 F CA 1.167 59.117 58.000 -0.084 0.000 1.275 335 F CB 0.000 38.954 39.000 -0.077 0.000 1.008 335 F HN 0.177 nan 8.300 nan 0.000 0.480 336 L N 0.199 121.319 121.223 -0.171 0.000 2.083 336 L HA -0.249 4.075 4.340 -0.027 0.000 0.209 336 L C 2.310 179.071 176.870 -0.182 0.000 1.083 336 L CA 1.523 56.210 54.840 -0.256 0.000 0.752 336 L CB -0.504 41.427 42.059 -0.213 0.000 0.899 336 L HN 0.322 nan 8.230 nan 0.000 0.433 337 Q N -0.694 119.038 119.800 -0.112 0.000 1.993 337 Q HA -0.217 4.107 4.340 -0.027 0.000 0.202 337 Q C 2.302 178.263 176.000 -0.064 0.000 0.984 337 Q CA 1.821 57.580 55.803 -0.074 0.000 0.837 337 Q CB -0.242 28.471 28.738 -0.042 0.000 0.902 337 Q HN 0.613 nan 8.270 nan 0.000 0.423 338 A N 0.916 123.704 122.820 -0.052 0.000 1.908 338 A HA -0.196 4.108 4.320 -0.027 0.000 0.218 338 A C 2.109 179.640 177.584 -0.089 0.000 1.181 338 A CA 1.245 53.255 52.037 -0.045 0.000 0.627 338 A CB -0.842 18.159 19.000 0.002 0.000 0.818 338 A HN 0.297 nan 8.150 nan 0.000 0.445 339 L N -0.154 120.949 121.223 -0.200 0.000 1.989 339 L HA -0.221 4.103 4.340 -0.027 0.000 0.211 339 L C 2.748 179.639 176.870 0.035 0.000 1.071 339 L CA 1.930 56.669 54.840 -0.169 0.000 0.749 339 L CB -0.717 41.121 42.059 -0.367 0.000 0.890 339 L HN 0.484 nan 8.230 nan 0.000 0.431 340 V N -3.037 116.854 119.914 -0.037 0.000 2.626 340 V HA -0.198 3.906 4.120 -0.027 0.000 0.252 340 V C 2.257 178.359 176.094 0.013 0.000 1.067 340 V CA 1.426 63.718 62.300 -0.012 0.000 1.081 340 V CB -0.672 31.123 31.823 -0.046 0.000 0.686 340 V HN 0.369 nan 8.190 nan 0.000 0.468 341 K N 0.300 120.705 120.400 0.009 0.000 2.148 341 K HA -0.043 4.261 4.320 -0.027 0.000 0.204 341 K C 2.256 178.887 176.600 0.050 0.000 1.050 341 K CA 1.470 57.768 56.287 0.018 0.000 0.942 341 K CB -0.153 32.351 32.500 0.006 0.000 0.724 341 K HN 0.452 nan 8.250 nan 0.000 0.446 342 K N 0.296 120.760 120.400 0.106 0.000 2.361 342 K HA 0.139 4.443 4.320 -0.027 0.000 0.194 342 K C -0.178 176.548 176.600 0.208 0.000 1.032 342 K CA -0.090 56.304 56.287 0.178 0.000 1.048 342 K CB 0.382 33.008 32.500 0.210 0.000 0.842 342 K HN 0.019 nan 8.250 nan 0.000 0.526 343 L N 3.032 124.340 121.223 0.142 0.000 2.369 343 L HA 0.038 4.361 4.340 -0.027 0.000 0.279 343 L C -0.357 176.489 176.870 -0.041 0.000 1.108 343 L CA -0.075 54.739 54.840 -0.043 0.000 0.852 343 L CB 0.314 42.326 42.059 -0.078 0.000 1.169 343 L HN 0.248 nan 8.230 nan 0.000 0.452 344 D N 1.075 121.434 120.400 -0.069 0.000 2.825 344 D HA 0.213 4.837 4.640 -0.027 0.000 0.327 344 D C 0.623 176.885 176.300 -0.062 0.000 1.277 344 D CA -0.871 53.103 54.000 -0.043 0.000 0.950 344 D CB 0.509 41.300 40.800 -0.015 0.000 1.438 344 D HN -0.008 nan 8.370 nan 0.000 0.526 345 R N 0.370 120.846 120.500 -0.040 0.000 2.094 345 R HA -0.117 4.206 4.340 -0.027 0.000 0.239 345 R C 1.709 177.975 176.300 -0.057 0.000 1.137 345 R CA 2.611 58.686 56.100 -0.042 0.000 0.943 345 R CB -1.190 29.095 30.300 -0.025 0.000 0.850 345 R HN 0.448 nan 8.270 nan 0.000 0.433 346 S N -0.595 115.076 115.700 -0.048 0.000 2.359 346 S HA -0.178 4.276 4.470 -0.027 0.000 0.224 346 S C 1.965 176.519 174.600 -0.075 0.000 1.035 346 S CA 1.893 60.063 58.200 -0.051 0.000 1.018 346 S CB -0.823 62.359 63.200 -0.029 0.000 0.876 346 S HN 0.754 nan 8.310 nan 0.000 0.448 347 T N 0.880 115.377 114.554 -0.096 0.000 2.896 347 T HA 0.011 4.345 4.350 -0.027 0.000 0.263 347 T C 2.030 176.567 174.700 -0.272 0.000 1.050 347 T CA 1.016 63.017 62.100 -0.164 0.000 1.140 347 T CB -0.908 67.852 68.868 -0.179 0.000 0.877 347 T HN 0.353 nan 8.240 nan 0.000 0.457 348 V N 1.065 120.830 119.914 -0.247 0.000 2.427 348 V HA -0.092 4.012 4.120 -0.027 0.000 0.248 348 V C 2.099 178.099 176.094 -0.156 0.000 1.051 348 V CA 2.173 64.340 62.300 -0.221 0.000 1.048 348 V CB -1.064 30.660 31.823 -0.167 0.000 0.666 348 V HN 0.180 nan 8.190 nan 0.000 0.456 349 D N 0.289 120.617 120.400 -0.120 0.000 2.158 349 D HA -0.144 4.480 4.640 -0.027 0.000 0.197 349 D C 2.088 178.324 176.300 -0.108 0.000 0.995 349 D CA 1.798 55.740 54.000 -0.098 0.000 0.846 349 D CB -0.304 40.452 40.800 -0.072 0.000 0.941 349 D HN 0.483 nan 8.370 nan 0.000 0.456 350 L N 0.268 121.425 121.223 -0.111 0.000 2.072 350 L HA -0.084 4.240 4.340 -0.027 0.000 0.205 350 L C 2.191 179.016 176.870 -0.075 0.000 1.079 350 L CA 0.807 55.596 54.840 -0.085 0.000 0.752 350 L CB -0.194 41.825 42.059 -0.066 0.000 0.906 350 L HN 0.062 nan 8.230 nan 0.000 0.436 351 I N 0.121 120.617 120.570 -0.124 0.000 2.264 351 I HA -0.322 3.832 4.170 -0.027 0.000 0.248 351 I C 1.470 177.484 176.117 -0.171 0.000 1.111 351 I CA 1.474 62.706 61.300 -0.113 0.000 1.382 351 I CB -0.121 37.782 38.000 -0.163 0.000 1.060 351 I HN 0.179 nan 8.210 nan 0.000 0.418 352 K N -0.230 120.013 120.400 -0.262 0.000 2.570 352 K HA 0.063 4.366 4.320 -0.027 0.000 0.210 352 K C -0.103 176.010 176.600 -0.813 0.000 1.048 352 K CA -0.208 55.733 56.287 -0.578 0.000 1.167 352 K CB -0.172 32.148 32.500 -0.299 0.000 0.892 352 K HN 0.141 nan 8.250 nan 0.000 0.480 353 H N 0.811 119.538 119.070 -0.571 0.000 3.160 353 H HA 0.045 4.585 4.556 -0.027 0.000 0.257 353 H C -0.875 174.240 175.328 -0.355 0.000 1.140 353 H CA 0.081 55.908 56.048 -0.368 0.000 1.492 353 H CB -0.199 29.465 29.762 -0.162 0.000 1.529 353 H HN -0.017 nan 8.280 nan 0.000 0.490 354 Y N 0.000 120.147 120.300 -0.255 0.000 2.660 354 Y HA 0.000 4.534 4.550 -0.027 0.000 0.201 354 Y CA 0.000 57.947 58.100 -0.255 0.000 1.940 354 Y CB 0.000 38.400 38.460 -0.101 0.000 1.050 354 Y HN 0.000 nan 8.280 nan 0.000 0.758