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 1i2p_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVAATGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLISPFVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPALLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 3 D N 0.199 120.598 120.400 -0.003 0.000 2.348 3 D HA 0.381 5.021 4.640 -0.000 0.000 0.249 3 D C 0.771 177.067 176.300 -0.007 0.000 1.110 3 D CA -0.652 53.348 54.000 -0.001 0.000 0.967 3 D CB 1.656 42.460 40.800 0.007 0.000 1.139 3 D HN 0.480 nan 8.370 nan 0.000 0.466 4 K N 0.004 120.399 120.400 -0.009 0.000 2.032 4 K HA -0.051 4.269 4.320 -0.000 0.000 0.209 4 K C 1.930 178.515 176.600 -0.025 0.000 1.048 4 K CA 0.703 56.981 56.287 -0.015 0.000 0.927 4 K CB -0.470 32.016 32.500 -0.023 0.000 0.712 4 K HN 0.415 nan 8.250 nan 0.000 0.441 5 L N 0.423 121.631 121.223 -0.026 0.000 1.989 5 L HA -0.280 4.060 4.340 -0.000 0.000 0.211 5 L C 1.865 178.719 176.870 -0.027 0.000 1.071 5 L CA 1.879 56.700 54.840 -0.031 0.000 0.749 5 L CB -0.558 41.495 42.059 -0.010 0.000 0.890 5 L HN 0.320 nan 8.230 nan 0.000 0.431 6 T N -1.429 113.114 114.554 -0.019 0.000 2.759 6 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 6 T C 2.055 176.715 174.700 -0.067 0.000 1.042 6 T CA 1.653 63.734 62.100 -0.032 0.000 1.140 6 T CB -0.140 68.715 68.868 -0.023 0.000 0.864 6 T HN 0.344 nan 8.240 nan 0.000 0.455 7 S N 0.671 116.334 115.700 -0.063 0.000 2.368 7 S HA -0.043 4.426 4.470 -0.000 0.000 0.224 7 S C 1.979 176.490 174.600 -0.148 0.000 1.029 7 S CA 0.761 58.902 58.200 -0.098 0.000 0.988 7 S CB -0.448 62.734 63.200 -0.031 0.000 0.838 7 S HN 0.342 nan 8.310 nan 0.000 0.462 8 L N 2.213 123.402 121.223 -0.057 0.000 2.079 8 L HA 0.020 4.359 4.340 -0.000 0.000 0.210 8 L C 2.266 179.097 176.870 -0.065 0.000 1.081 8 L CA 1.713 56.548 54.840 -0.008 0.000 0.752 8 L CB -0.559 41.493 42.059 -0.013 0.000 0.896 8 L HN 0.231 nan 8.230 nan 0.000 0.433 9 R N -0.833 119.613 120.500 -0.091 0.000 2.249 9 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 9 R C 2.060 178.278 176.300 -0.137 0.000 1.121 9 R CA 1.332 57.383 56.100 -0.081 0.000 0.997 9 R CB -0.306 29.959 30.300 -0.059 0.000 0.867 9 R HN 0.632 nan 8.270 nan 0.000 0.465 10 Q N -0.923 118.694 119.800 -0.306 0.000 2.172 10 Q HA -0.129 4.210 4.340 -0.000 0.000 0.200 10 Q C 0.800 176.607 176.000 -0.322 0.000 0.964 10 Q CA 1.272 56.826 55.803 -0.416 0.000 0.855 10 Q CB 0.166 28.456 28.738 -0.746 0.000 0.918 10 Q HN 0.483 nan 8.270 nan 0.000 0.444 11 Y N -0.882 119.416 120.300 -0.003 0.000 2.535 11 Y HA 0.273 4.823 4.550 -0.000 0.000 0.266 11 Y C 0.589 176.491 175.900 0.004 0.000 1.088 11 Y CA 0.038 58.138 58.100 0.000 0.000 1.285 11 Y CB 0.761 39.213 38.460 -0.014 0.000 1.166 11 Y HN -0.218 nan 8.280 nan 0.000 0.525 12 T N 0.209 114.842 114.554 0.132 0.000 2.886 12 T HA 0.325 4.675 4.350 -0.000 0.000 0.292 12 T C -0.373 174.353 174.700 0.043 0.000 1.012 12 T CA -0.748 61.402 62.100 0.083 0.000 0.982 12 T CB 1.855 70.760 68.868 0.063 0.000 1.018 12 T HN -0.194 nan 8.240 nan 0.000 0.451 13 T N 2.723 117.306 114.554 0.048 0.000 2.779 13 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 13 T C 0.387 175.105 174.700 0.030 0.000 0.938 13 T CA -0.287 61.837 62.100 0.039 0.000 1.119 13 T CB 0.311 69.210 68.868 0.051 0.000 0.891 13 T HN 0.316 nan 8.240 nan 0.000 0.526 14 V N 5.238 125.163 119.914 0.018 0.000 2.498 14 V HA 0.334 4.453 4.120 -0.000 0.000 0.279 14 V C 0.211 176.318 176.094 0.023 0.000 1.048 14 V CA -0.352 61.953 62.300 0.009 0.000 0.967 14 V CB 1.318 33.139 31.823 -0.004 0.000 0.988 14 V HN 0.646 nan 8.190 nan 0.000 0.473 15 V N 3.932 123.859 119.914 0.023 0.000 2.735 15 V HA 0.770 4.890 4.120 -0.000 0.000 0.310 15 V C 0.185 176.295 176.094 0.027 0.000 1.061 15 V CA -0.729 61.590 62.300 0.033 0.000 0.913 15 V CB 2.019 33.868 31.823 0.042 0.000 1.005 15 V HN 0.954 nan 8.190 nan 0.000 0.428 16 A N 3.002 125.844 122.820 0.037 0.000 2.292 16 A HA 0.818 5.138 4.320 -0.000 0.000 0.319 16 A C 0.273 177.881 177.584 0.040 0.000 1.206 16 A CA -0.208 51.853 52.037 0.039 0.000 0.835 16 A CB 0.985 20.030 19.000 0.074 0.000 1.164 16 A HN 1.376 nan 8.150 nan 0.000 0.505 17 A N 2.759 125.599 122.820 0.034 0.000 2.774 17 A HA 0.646 4.966 4.320 -0.000 0.000 0.326 17 A C 0.183 177.792 177.584 0.043 0.000 1.478 17 A CA 0.225 52.282 52.037 0.033 0.000 1.099 17 A CB -0.354 18.660 19.000 0.023 0.000 1.148 17 A HN 1.494 nan 8.150 nan 0.000 0.519 18 T N -0.143 114.442 114.554 0.052 0.000 2.843 18 T HA 0.447 4.797 4.350 -0.000 0.000 0.337 18 T C 0.576 175.321 174.700 0.076 0.000 1.754 18 T CA 0.323 62.461 62.100 0.063 0.000 1.052 18 T CB 0.637 69.547 68.868 0.069 0.000 1.588 18 T HN 0.824 nan 8.240 nan 0.000 0.493 19 G N 0.930 109.787 108.800 0.095 0.000 3.126 19 G HA2 0.235 4.195 3.960 -0.000 0.000 0.224 19 G HA3 0.235 4.195 3.960 -0.000 0.000 0.224 19 G C -0.004 175.029 174.900 0.222 0.000 1.142 19 G CA -0.023 45.163 45.100 0.142 0.000 0.759 19 G HN 0.670 nan 8.290 nan 0.000 0.550 20 D N 1.246 121.726 120.400 0.134 0.000 2.339 20 D HA 0.137 4.777 4.640 -0.000 0.000 0.241 20 D C 2.063 178.426 176.300 0.105 0.000 1.183 20 D CA -0.748 53.300 54.000 0.080 0.000 0.859 20 D CB 0.631 41.428 40.800 -0.006 0.000 1.067 20 D HN 0.227 nan 8.370 nan 0.000 0.484 21 I N 1.658 122.322 120.570 0.157 0.000 2.567 21 I HA -0.140 4.029 4.170 -0.000 0.000 0.257 21 I C 1.773 177.923 176.117 0.056 0.000 1.184 21 I CA 0.856 62.227 61.300 0.118 0.000 1.451 21 I CB -0.299 37.791 38.000 0.150 0.000 1.089 21 I HN 0.291 nan 8.210 nan 0.000 0.441 22 A N 1.743 124.577 122.820 0.024 0.000 1.940 22 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 22 A C 2.574 180.149 177.584 -0.015 0.000 1.176 22 A CA 1.966 53.998 52.037 -0.009 0.000 0.631 22 A CB -0.858 18.127 19.000 -0.026 0.000 0.814 22 A HN 0.611 nan 8.150 nan 0.000 0.446 23 A N -1.034 121.810 122.820 0.040 0.000 1.968 23 A HA -0.026 4.293 4.320 -0.000 0.000 0.217 23 A C 2.079 179.718 177.584 0.093 0.000 1.169 23 A CA 1.671 53.772 52.037 0.106 0.000 0.638 23 A CB -0.417 18.711 19.000 0.213 0.000 0.812 23 A HN 0.431 nan 8.150 nan 0.000 0.446 24 M N 0.120 119.760 119.600 0.068 0.000 2.159 24 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 24 M C 1.750 178.054 176.300 0.007 0.000 1.063 24 M CA 1.518 56.853 55.300 0.058 0.000 1.110 24 M CB -1.235 31.396 32.600 0.051 0.000 1.374 24 M HN 0.401 nan 8.290 nan 0.000 0.411 25 K N 0.103 120.484 120.400 -0.032 0.000 2.155 25 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 25 K C 2.108 178.627 176.600 -0.136 0.000 1.052 25 K CA 0.818 57.068 56.287 -0.062 0.000 0.948 25 K CB -0.105 32.363 32.500 -0.054 0.000 0.728 25 K HN 0.273 nan 8.250 nan 0.000 0.448 26 L N -0.586 120.479 121.223 -0.264 0.000 2.095 26 L HA -0.103 4.236 4.340 -0.000 0.000 0.204 26 L C 1.459 177.976 176.870 -0.588 0.000 1.080 26 L CA 1.144 55.668 54.840 -0.527 0.000 0.759 26 L CB -0.078 41.442 42.059 -0.899 0.000 0.914 26 L HN 0.169 nan 8.230 nan 0.000 0.439 27 Y N -1.312 118.988 120.300 -0.000 0.000 2.467 27 Y HA 0.193 4.743 4.550 -0.000 0.000 0.250 27 Y C 0.539 176.438 175.900 -0.003 0.000 1.155 27 Y CA -1.008 57.090 58.100 -0.003 0.000 1.249 27 Y CB -0.212 38.246 38.460 -0.003 0.000 1.146 27 Y HN 0.077 nan 8.280 nan 0.000 0.524 28 Q N 1.368 121.217 119.800 0.083 0.000 2.437 28 Q HA -0.182 4.157 4.340 -0.000 0.000 0.354 28 Q C -2.415 173.627 176.000 0.069 0.000 1.402 28 Q CA -0.128 55.709 55.803 0.056 0.000 1.020 28 Q CB -1.144 27.612 28.738 0.029 0.000 1.220 28 Q HN 0.325 nan 8.270 nan 0.000 0.368 29 P HA -0.068 nan 4.420 nan 0.000 0.276 29 P C 0.123 177.449 177.300 0.043 0.000 1.252 29 P CA -0.124 63.015 63.100 0.064 0.000 0.802 29 P CB 0.926 32.668 31.700 0.071 0.000 1.035 30 Q N 0.031 119.853 119.800 0.037 0.000 2.062 30 Q HA -0.041 4.298 4.340 -0.000 0.000 0.196 30 Q C -0.093 175.924 176.000 0.028 0.000 0.967 30 Q CA 1.185 57.006 55.803 0.031 0.000 0.832 30 Q CB 0.251 29.010 28.738 0.034 0.000 0.899 30 Q HN 0.479 nan 8.270 nan 0.000 0.442 31 D N -1.353 119.066 120.400 0.032 0.000 2.533 31 D HA 0.620 5.260 4.640 -0.000 0.000 0.247 31 D C -1.392 174.925 176.300 0.029 0.000 1.056 31 D CA -0.400 53.614 54.000 0.024 0.000 1.054 31 D CB 1.816 42.634 40.800 0.030 0.000 1.400 31 D HN 0.226 nan 8.370 nan 0.000 0.533 32 A N 0.006 122.838 122.820 0.021 0.000 2.475 32 A HA 0.710 5.030 4.320 -0.000 0.000 0.301 32 A C -0.562 177.034 177.584 0.019 0.000 1.059 32 A CA -0.639 51.415 52.037 0.028 0.000 0.710 32 A CB 1.612 20.633 19.000 0.034 0.000 1.288 32 A HN 0.498 nan 8.150 nan 0.000 0.408 33 T N -0.804 113.764 114.554 0.023 0.000 2.887 33 T HA 0.848 5.197 4.350 -0.000 0.000 0.288 33 T C -0.092 174.617 174.700 0.015 0.000 1.021 33 T CA -0.002 62.107 62.100 0.015 0.000 1.000 33 T CB 1.536 70.414 68.868 0.015 0.000 1.034 33 T HN 1.569 nan 8.240 nan 0.000 0.467 34 T N -0.275 114.279 114.554 0.001 0.000 2.887 34 T HA 0.840 5.189 4.350 -0.000 0.000 0.292 34 T C -0.951 173.714 174.700 -0.059 0.000 1.087 34 T CA -0.922 61.172 62.100 -0.010 0.000 1.009 34 T CB 1.760 70.626 68.868 -0.002 0.000 1.203 34 T HN 1.060 nan 8.240 nan 0.000 0.518 35 N N -1.316 117.319 118.700 -0.108 0.000 2.934 35 N HA 0.510 5.249 4.740 -0.000 0.000 0.253 35 N C -2.826 172.506 175.510 -0.296 0.000 1.466 35 N CA -1.888 50.985 53.050 -0.295 0.000 0.858 35 N CB 0.592 38.840 38.487 -0.398 0.000 1.459 35 N HN 0.251 nan 8.380 nan 0.000 0.532 36 P HA -0.119 nan 4.420 nan 0.000 0.216 36 P C 0.730 177.993 177.300 -0.061 0.000 1.153 36 P CA 1.814 64.773 63.100 -0.235 0.000 0.858 36 P CB 0.127 31.677 31.700 -0.250 0.000 0.789 37 S N -0.803 114.902 115.700 0.008 0.000 2.368 37 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 37 S C 1.838 176.484 174.600 0.077 0.000 1.029 37 S CA 1.013 59.287 58.200 0.124 0.000 0.988 37 S CB -1.047 62.304 63.200 0.253 0.000 0.838 37 S HN 0.129 nan 8.310 nan 0.000 0.462 38 L N 1.012 122.265 121.223 0.050 0.000 2.141 38 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 38 L C 2.048 178.949 176.870 0.050 0.000 1.094 38 L CA 0.625 55.495 54.840 0.052 0.000 0.763 38 L CB -0.491 41.594 42.059 0.043 0.000 0.908 38 L HN 0.292 nan 8.230 nan 0.000 0.437 39 I N -0.361 120.223 120.570 0.023 0.000 2.353 39 I HA -0.229 3.940 4.170 -0.000 0.000 0.248 39 I C 2.458 178.605 176.117 0.049 0.000 1.119 39 I CA 1.197 62.516 61.300 0.030 0.000 1.417 39 I CB -0.727 37.268 38.000 -0.010 0.000 1.078 39 I HN 0.258 nan 8.210 nan 0.000 0.421 40 L N 1.641 122.890 121.223 0.044 0.000 2.017 40 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 40 L C 2.157 179.063 176.870 0.059 0.000 1.073 40 L CA 1.888 56.759 54.840 0.052 0.000 0.745 40 L CB -0.882 41.210 42.059 0.056 0.000 0.894 40 L HN 0.196 nan 8.230 nan 0.000 0.432 41 N N 0.354 119.090 118.700 0.061 0.000 2.084 41 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 41 N C 1.851 177.393 175.510 0.054 0.000 1.030 41 N CA 1.618 54.700 53.050 0.053 0.000 0.849 41 N CB -0.587 37.930 38.487 0.050 0.000 1.012 41 N HN 0.518 nan 8.380 nan 0.000 0.423 42 A N 1.121 123.994 122.820 0.088 0.000 1.978 42 A HA 0.016 4.336 4.320 -0.000 0.000 0.220 42 A C 2.292 180.003 177.584 0.213 0.000 1.170 42 A CA 1.760 53.885 52.037 0.147 0.000 0.636 42 A CB -0.683 18.489 19.000 0.287 0.000 0.810 42 A HN 0.328 nan 8.150 nan 0.000 0.448 43 A N -0.999 121.917 122.820 0.160 0.000 2.121 43 A HA -0.113 4.206 4.320 -0.000 0.000 0.218 43 A C 1.969 179.612 177.584 0.098 0.000 1.154 43 A CA 1.375 53.497 52.037 0.141 0.000 0.679 43 A CB -0.283 18.767 19.000 0.084 0.000 0.795 43 A HN 0.554 nan 8.150 nan 0.000 0.458 44 Q N -0.301 119.534 119.800 0.060 0.000 2.331 44 Q HA 0.145 4.485 4.340 -0.000 0.000 0.203 44 Q C 0.440 176.438 176.000 -0.003 0.000 0.944 44 Q CA 0.230 56.050 55.803 0.028 0.000 0.892 44 Q CB -0.241 28.508 28.738 0.018 0.000 0.983 44 Q HN 0.687 nan 8.270 nan 0.000 0.482 45 I N 5.253 125.794 120.570 -0.049 0.000 2.664 45 I HA -0.095 4.074 4.170 -0.000 0.000 0.284 45 I C -0.983 175.089 176.117 -0.075 0.000 1.154 45 I CA -0.849 60.362 61.300 -0.148 0.000 1.402 45 I CB 0.328 38.058 38.000 -0.450 0.000 1.395 45 I HN -0.011 nan 8.210 nan 0.000 0.545 46 P HA -0.275 nan 4.420 nan 0.000 0.217 46 P C 1.104 178.417 177.300 0.021 0.000 1.158 46 P CA 1.786 64.883 63.100 -0.006 0.000 0.887 46 P CB -0.012 31.679 31.700 -0.014 0.000 0.792 47 E N -1.656 118.541 120.200 -0.005 0.000 2.338 47 E HA -0.187 4.162 4.350 -0.000 0.000 0.197 47 E C 1.359 178.090 176.600 0.220 0.000 1.007 47 E CA 0.721 57.159 56.400 0.063 0.000 0.849 47 E CB -0.806 28.911 29.700 0.029 0.000 0.774 47 E HN 0.216 nan 8.360 nan 0.000 0.506 48 Y N 0.853 121.153 120.300 0.001 0.000 2.529 48 Y HA 0.166 4.716 4.550 -0.000 0.000 0.290 48 Y C 2.114 178.013 175.900 -0.001 0.000 1.177 48 Y CA -0.120 57.979 58.100 -0.001 0.000 1.305 48 Y CB -0.256 38.204 38.460 -0.001 0.000 1.047 48 Y HN 0.051 nan 8.280 nan 0.000 0.522 49 R N 1.383 121.975 120.500 0.153 0.000 2.103 49 R HA -0.188 4.151 4.340 -0.000 0.000 0.242 49 R C 1.902 178.236 176.300 0.056 0.000 1.142 49 R CA 1.794 57.945 56.100 0.084 0.000 0.960 49 R CB -0.230 30.106 30.300 0.060 0.000 0.858 49 R HN 0.193 nan 8.270 nan 0.000 0.439 50 K N -0.058 120.375 120.400 0.054 0.000 2.103 50 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 50 K C 2.046 178.644 176.600 -0.003 0.000 1.048 50 K CA 1.738 58.041 56.287 0.026 0.000 0.930 50 K CB -0.258 32.257 32.500 0.025 0.000 0.716 50 K HN 0.241 nan 8.250 nan 0.000 0.444 51 L N 0.654 121.861 121.223 -0.027 0.000 2.093 51 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 51 L C 2.338 179.173 176.870 -0.058 0.000 1.085 51 L CA 1.051 55.838 54.840 -0.089 0.000 0.755 51 L CB -0.472 41.462 42.059 -0.210 0.000 0.904 51 L HN 0.172 nan 8.230 nan 0.000 0.435 52 I N -0.206 120.354 120.570 -0.016 0.000 2.252 52 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 52 I C 2.117 178.242 176.117 0.013 0.000 1.102 52 I CA 1.096 62.397 61.300 0.001 0.000 1.385 52 I CB -0.401 37.614 38.000 0.025 0.000 1.064 52 I HN 0.253 nan 8.210 nan 0.000 0.414 53 D N 1.023 121.433 120.400 0.017 0.000 2.144 53 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 53 D C 1.714 178.033 176.300 0.032 0.000 0.984 53 D CA 1.260 55.275 54.000 0.025 0.000 0.834 53 D CB -0.358 40.456 40.800 0.023 0.000 0.955 53 D HN 0.361 nan 8.370 nan 0.000 0.465 54 D N 0.852 121.263 120.400 0.019 0.000 2.117 54 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 54 D C 2.070 178.409 176.300 0.066 0.000 0.987 54 D CA 1.033 55.051 54.000 0.031 0.000 0.829 54 D CB -0.101 40.693 40.800 -0.010 0.000 0.961 54 D HN 0.114 nan 8.370 nan 0.000 0.460 55 A N 1.020 123.856 122.820 0.027 0.000 1.883 55 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 55 A C 2.604 180.276 177.584 0.147 0.000 1.186 55 A CA 1.355 53.424 52.037 0.053 0.000 0.624 55 A CB -0.847 18.147 19.000 -0.009 0.000 0.822 55 A HN 0.134 nan 8.150 nan 0.000 0.444 56 V N -0.139 119.830 119.914 0.092 0.000 2.295 56 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 56 V C 3.066 179.213 176.094 0.089 0.000 1.049 56 V CA 1.999 64.348 62.300 0.082 0.000 1.024 56 V CB -1.311 30.541 31.823 0.049 0.000 0.648 56 V HN 0.631 nan 8.190 nan 0.000 0.447 57 A N -0.900 121.974 122.820 0.090 0.000 1.877 57 A HA -0.294 4.025 4.320 -0.000 0.000 0.216 57 A C 1.976 179.620 177.584 0.100 0.000 1.186 57 A CA 2.060 54.142 52.037 0.075 0.000 0.620 57 A CB -0.988 18.054 19.000 0.070 0.000 0.822 57 A HN 0.738 nan 8.150 nan 0.000 0.443 58 W N 0.686 121.970 121.300 -0.027 0.000 2.358 58 W HA -0.136 4.524 4.660 -0.000 0.000 0.303 58 W C 2.429 178.931 176.519 -0.028 0.000 1.208 58 W CA 2.283 59.610 57.345 -0.030 0.000 1.274 58 W CB -0.214 29.222 29.460 -0.040 0.000 1.138 58 W HN 0.370 nan 8.180 nan 0.000 0.515 59 A N 0.672 123.577 122.820 0.142 0.000 1.883 59 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 59 A C 1.947 179.424 177.584 -0.178 0.000 1.186 59 A CA 2.133 54.142 52.037 -0.048 0.000 0.624 59 A CB -0.855 18.211 19.000 0.110 0.000 0.822 59 A HN 0.381 nan 8.150 nan 0.000 0.444 60 K N -0.656 119.689 120.400 -0.093 0.000 2.360 60 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 60 K C 1.805 178.317 176.600 -0.146 0.000 1.046 60 K CA 1.012 57.242 56.287 -0.095 0.000 0.945 60 K CB -0.019 32.454 32.500 -0.046 0.000 0.750 60 K HN 0.427 nan 8.250 nan 0.000 0.464 61 Q N -0.056 119.611 119.800 -0.222 0.000 2.424 61 Q HA -0.007 4.333 4.340 -0.000 0.000 0.204 61 Q C 1.557 177.356 176.000 -0.336 0.000 0.933 61 Q CA 0.742 56.398 55.803 -0.245 0.000 0.929 61 Q CB 0.634 29.228 28.738 -0.239 0.000 1.037 61 Q HN 0.313 nan 8.270 nan 0.000 0.511 62 Q N -0.253 119.271 119.800 -0.459 0.000 2.297 62 Q HA 0.091 4.430 4.340 -0.000 0.000 0.203 62 Q C 1.015 176.862 176.000 -0.255 0.000 0.931 62 Q CA 0.448 55.978 55.803 -0.455 0.000 0.885 62 Q CB 0.753 29.058 28.738 -0.721 0.000 0.991 62 Q HN 0.248 nan 8.270 nan 0.000 0.498 63 S N -0.772 114.808 115.700 -0.199 0.000 2.615 63 S HA 0.426 4.896 4.470 -0.000 0.000 0.269 63 S C -0.500 174.045 174.600 -0.091 0.000 1.161 63 S CA -0.833 57.293 58.200 -0.122 0.000 0.817 63 S CB 0.840 63.981 63.200 -0.098 0.000 1.131 63 S HN 0.016 nan 8.310 nan 0.000 0.467 64 N N 1.013 119.675 118.700 -0.064 0.000 2.234 64 N HA 0.197 4.937 4.740 -0.000 0.000 0.227 64 N C -1.209 174.280 175.510 -0.035 0.000 1.151 64 N CA -0.073 52.948 53.050 -0.048 0.000 0.865 64 N CB 0.401 38.863 38.487 -0.041 0.000 1.066 64 N HN 0.693 nan 8.380 nan 0.000 0.515 65 D N 1.043 121.422 120.400 -0.035 0.000 2.373 65 D HA 0.125 4.765 4.640 -0.000 0.000 0.227 65 D C 1.161 177.450 176.300 -0.018 0.000 1.091 65 D CA -0.349 53.637 54.000 -0.023 0.000 0.840 65 D CB 1.548 42.335 40.800 -0.021 0.000 1.060 65 D HN -0.018 nan 8.370 nan 0.000 0.502 66 R N 3.210 123.703 120.500 -0.012 0.000 2.117 66 R HA -0.207 4.133 4.340 -0.000 0.000 0.243 66 R C 1.789 178.089 176.300 0.000 0.000 1.143 66 R CA 1.955 58.052 56.100 -0.005 0.000 0.968 66 R CB 0.024 30.323 30.300 -0.002 0.000 0.863 66 R HN 0.499 nan 8.270 nan 0.000 0.444 67 A N 0.406 123.226 122.820 0.001 0.000 1.877 67 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 67 A C 2.070 179.659 177.584 0.008 0.000 1.186 67 A CA 1.595 53.636 52.037 0.006 0.000 0.620 67 A CB -0.626 18.378 19.000 0.006 0.000 0.822 67 A HN 0.579 nan 8.150 nan 0.000 0.443 68 Q N -0.704 119.097 119.800 0.001 0.000 2.230 68 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 68 Q C 2.067 178.071 176.000 0.006 0.000 0.963 68 Q CA 1.317 57.122 55.803 0.002 0.000 0.866 68 Q CB -0.117 28.614 28.738 -0.012 0.000 0.931 68 Q HN 0.802 nan 8.270 nan 0.000 0.452 69 Q N 0.052 119.851 119.800 -0.001 0.000 2.119 69 Q HA -0.110 4.229 4.340 -0.000 0.000 0.201 69 Q C 2.085 178.104 176.000 0.032 0.000 0.972 69 Q CA 1.234 57.040 55.803 0.005 0.000 0.847 69 Q CB 0.028 28.762 28.738 -0.007 0.000 0.903 69 Q HN 0.471 nan 8.270 nan 0.000 0.433 70 I N 0.102 120.687 120.570 0.026 0.000 2.226 70 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 70 I C 2.169 178.308 176.117 0.038 0.000 1.100 70 I CA 0.849 62.168 61.300 0.031 0.000 1.374 70 I CB -0.212 37.802 38.000 0.023 0.000 1.057 70 I HN 0.035 nan 8.210 nan 0.000 0.413 71 V N 0.522 120.459 119.914 0.038 0.000 2.379 71 V HA -0.245 3.874 4.120 -0.000 0.000 0.245 71 V C 2.046 178.180 176.094 0.067 0.000 1.044 71 V CA 1.799 64.124 62.300 0.042 0.000 1.036 71 V CB -0.589 31.256 31.823 0.036 0.000 0.664 71 V HN 0.372 nan 8.190 nan 0.000 0.453 72 D N 0.419 120.878 120.400 0.099 0.000 2.144 72 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 72 D C 2.218 178.649 176.300 0.218 0.000 0.978 72 D CA 1.587 55.711 54.000 0.206 0.000 0.833 72 D CB -0.158 40.775 40.800 0.221 0.000 0.961 72 D HN 0.431 nan 8.370 nan 0.000 0.470 73 A N 0.236 123.143 122.820 0.145 0.000 1.898 73 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 73 A C 2.376 179.986 177.584 0.044 0.000 1.181 73 A CA 1.846 53.949 52.037 0.111 0.000 0.620 73 A CB -0.794 18.254 19.000 0.079 0.000 0.819 73 A HN 0.175 nan 8.150 nan 0.000 0.442 74 T N 0.211 114.784 114.554 0.032 0.000 2.777 74 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 74 T C 1.481 176.165 174.700 -0.026 0.000 1.040 74 T CA 1.535 63.638 62.100 0.004 0.000 1.141 74 T CB -0.362 68.513 68.868 0.011 0.000 0.868 74 T HN 0.445 nan 8.240 nan 0.000 0.444 75 D N 0.740 121.127 120.400 -0.022 0.000 2.117 75 D HA -0.031 4.609 4.640 -0.000 0.000 0.198 75 D C 2.180 178.387 176.300 -0.155 0.000 0.982 75 D CA 0.969 54.928 54.000 -0.068 0.000 0.828 75 D CB -0.191 40.585 40.800 -0.040 0.000 0.967 75 D HN 0.191 nan 8.370 nan 0.000 0.464 76 K N 0.670 120.972 120.400 -0.163 0.000 2.148 76 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 76 K C 1.916 178.362 176.600 -0.256 0.000 1.050 76 K CA 0.381 56.478 56.287 -0.317 0.000 0.942 76 K CB -0.451 31.851 32.500 -0.331 0.000 0.724 76 K HN 0.034 nan 8.250 nan 0.000 0.446 77 L N 0.257 121.389 121.223 -0.151 0.000 2.046 77 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 77 L C 2.037 178.815 176.870 -0.154 0.000 1.077 77 L CA 2.161 56.922 54.840 -0.132 0.000 0.747 77 L CB -1.021 40.996 42.059 -0.069 0.000 0.896 77 L HN 0.191 nan 8.230 nan 0.000 0.432 78 A N -1.114 121.624 122.820 -0.138 0.000 1.902 78 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 78 A C 2.253 179.734 177.584 -0.173 0.000 1.181 78 A CA 2.079 54.044 52.037 -0.121 0.000 0.623 78 A CB -1.096 17.849 19.000 -0.092 0.000 0.818 78 A HN 0.323 nan 8.150 nan 0.000 0.443 79 V N 0.783 120.513 119.914 -0.307 0.000 2.379 79 V HA -0.213 3.906 4.120 -0.000 0.000 0.245 79 V C 2.240 178.110 176.094 -0.374 0.000 1.044 79 V CA 1.983 63.959 62.300 -0.539 0.000 1.036 79 V CB -0.961 30.382 31.823 -0.799 0.000 0.664 79 V HN 0.531 nan 8.190 nan 0.000 0.453 80 N N 0.331 118.844 118.700 -0.312 0.000 2.166 80 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 80 N C 1.727 177.102 175.510 -0.225 0.000 1.019 80 N CA 1.490 54.387 53.050 -0.255 0.000 0.856 80 N CB -0.320 38.024 38.487 -0.239 0.000 0.993 80 N HN 0.434 nan 8.380 nan 0.000 0.426 81 I N 0.238 120.671 120.570 -0.228 0.000 2.315 81 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 81 I C 2.299 178.354 176.117 -0.104 0.000 1.117 81 I CA 1.038 62.194 61.300 -0.239 0.000 1.404 81 I CB -0.467 37.417 38.000 -0.194 0.000 1.071 81 I HN 0.140 nan 8.210 nan 0.000 0.419 82 G N 0.848 109.630 108.800 -0.029 0.000 2.408 82 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 82 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 82 G C 1.544 176.497 174.900 0.089 0.000 1.150 82 G CA 0.306 45.462 45.100 0.094 0.000 0.776 82 G HN 0.130 nan 8.290 nan 0.000 0.542 83 L N 0.813 122.063 121.223 0.044 0.000 2.046 83 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 83 L C 2.758 179.619 176.870 -0.015 0.000 1.077 83 L CA 1.325 56.177 54.840 0.020 0.000 0.747 83 L CB -0.619 41.409 42.059 -0.051 0.000 0.896 83 L HN 0.158 nan 8.230 nan 0.000 0.432 84 E N -0.509 119.660 120.200 -0.052 0.000 2.077 84 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 84 E C 2.400 179.000 176.600 -0.000 0.000 0.989 84 E CA 1.145 57.521 56.400 -0.040 0.000 0.800 84 E CB -0.197 29.451 29.700 -0.086 0.000 0.746 84 E HN 0.480 nan 8.360 nan 0.000 0.452 85 I N 0.820 121.394 120.570 0.008 0.000 2.252 85 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 85 I C 2.340 178.467 176.117 0.017 0.000 1.102 85 I CA 0.692 62.008 61.300 0.027 0.000 1.385 85 I CB -0.217 37.803 38.000 0.035 0.000 1.064 85 I HN 0.032 nan 8.210 nan 0.000 0.414 86 L N 0.536 121.765 121.223 0.011 0.000 2.353 86 L HA -0.195 4.145 4.340 -0.000 0.000 0.220 86 L C 2.245 179.115 176.870 -0.001 0.000 1.133 86 L CA 1.205 56.044 54.840 -0.001 0.000 0.798 86 L CB -0.476 41.581 42.059 -0.004 0.000 0.922 86 L HN 0.234 nan 8.230 nan 0.000 0.445 87 K N -0.121 120.282 120.400 0.004 0.000 2.296 87 K HA -0.000 4.319 4.320 -0.000 0.000 0.200 87 K C 1.609 178.212 176.600 0.006 0.000 1.048 87 K CA 0.759 57.047 56.287 0.003 0.000 0.966 87 K CB 0.193 32.694 32.500 0.003 0.000 0.754 87 K HN 0.321 nan 8.250 nan 0.000 0.466 88 L N 0.513 121.743 121.223 0.011 0.000 2.693 88 L HA 0.149 4.488 4.340 -0.000 0.000 0.235 88 L C 0.117 176.995 176.870 0.014 0.000 1.127 88 L CA -0.398 54.449 54.840 0.013 0.000 0.914 88 L CB 0.887 42.958 42.059 0.021 0.000 1.193 88 L HN -0.105 nan 8.230 nan 0.000 0.502 89 V N -4.114 115.806 119.914 0.011 0.000 2.735 89 V HA 0.487 4.606 4.120 -0.000 0.000 0.310 89 V C -2.052 174.043 176.094 0.002 0.000 1.061 89 V CA -1.371 60.936 62.300 0.011 0.000 0.913 89 V CB 1.819 33.651 31.823 0.015 0.000 1.005 89 V HN -0.149 nan 8.190 nan 0.000 0.428 90 P HA 0.174 nan 4.420 nan 0.000 0.231 90 P C 0.811 178.108 177.300 -0.005 0.000 1.168 90 P CA 1.154 64.254 63.100 0.000 0.000 0.779 90 P CB 0.475 32.178 31.700 0.005 0.000 0.844 91 G N 0.381 109.180 108.800 -0.002 0.000 3.182 91 G HA2 0.322 4.282 3.960 -0.000 0.000 0.167 91 G HA3 0.322 4.282 3.960 -0.000 0.000 0.167 91 G C 0.043 174.922 174.900 -0.036 0.000 1.537 91 G CA -0.485 44.611 45.100 -0.008 0.000 1.046 91 G HN 0.019 nan 8.290 nan 0.000 0.580 92 R N -1.169 119.308 120.500 -0.039 0.000 2.758 92 R HA 0.612 4.951 4.340 -0.000 0.000 0.265 92 R C -1.379 174.878 176.300 -0.071 0.000 1.016 92 R CA -0.697 55.352 56.100 -0.084 0.000 1.040 92 R CB 2.013 32.246 30.300 -0.111 0.000 1.152 92 R HN 0.355 nan 8.270 nan 0.000 0.503 93 I N -0.299 120.202 120.570 -0.115 0.000 2.474 93 I HA 0.267 4.437 4.170 -0.000 0.000 0.294 93 I C -0.923 175.135 176.117 -0.099 0.000 1.005 93 I CA -0.111 61.140 61.300 -0.083 0.000 1.113 93 I CB 2.271 40.226 38.000 -0.075 0.000 1.289 93 I HN 0.414 nan 8.210 nan 0.000 0.436 94 S N 4.533 120.205 115.700 -0.047 0.000 2.433 94 S HA 0.649 5.119 4.470 -0.000 0.000 0.310 94 S C -0.577 174.012 174.600 -0.017 0.000 1.097 94 S CA -0.451 57.725 58.200 -0.040 0.000 1.103 94 S CB 0.960 64.152 63.200 -0.014 0.000 0.992 94 S HN 0.693 nan 8.310 nan 0.000 0.469 95 T N 2.803 117.353 114.554 -0.008 0.000 2.812 95 T HA 0.349 4.699 4.350 -0.000 0.000 0.282 95 T C -0.438 174.255 174.700 -0.012 0.000 0.990 95 T CA -0.621 61.491 62.100 0.020 0.000 0.960 95 T CB 1.490 70.434 68.868 0.127 0.000 0.948 95 T HN 0.608 nan 8.240 nan 0.000 0.438 96 E N 2.396 122.565 120.200 -0.052 0.000 2.266 96 E HA 0.475 4.825 4.350 -0.000 0.000 0.277 96 E C 0.211 176.775 176.600 -0.060 0.000 1.018 96 E CA -0.862 55.494 56.400 -0.074 0.000 0.840 96 E CB 0.921 30.526 29.700 -0.158 0.000 1.082 96 E HN 0.533 nan 8.360 nan 0.000 0.395 97 V N 1.709 121.598 119.914 -0.042 0.000 2.881 97 V HA 0.142 4.262 4.120 -0.000 0.000 0.303 97 V C 0.423 176.501 176.094 -0.028 0.000 1.070 97 V CA -0.905 61.378 62.300 -0.028 0.000 1.074 97 V CB 1.300 33.110 31.823 -0.021 0.000 1.012 97 V HN 0.757 nan 8.190 nan 0.000 0.482 98 D N 2.679 123.070 120.400 -0.014 0.000 2.662 98 D HA -0.001 4.639 4.640 -0.000 0.000 0.237 98 D C 1.170 177.479 176.300 0.015 0.000 1.154 98 D CA 0.998 54.999 54.000 0.002 0.000 0.861 98 D CB 1.323 42.130 40.800 0.012 0.000 1.146 98 D HN 0.957 nan 8.370 nan 0.000 0.518 99 A N 5.337 128.182 122.820 0.042 0.000 2.125 99 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 99 A C 2.068 179.683 177.584 0.052 0.000 1.156 99 A CA 0.863 52.942 52.037 0.070 0.000 0.671 99 A CB -0.096 19.012 19.000 0.179 0.000 0.794 99 A HN 0.676 nan 8.150 nan 0.000 0.459 100 R N -0.551 119.984 120.500 0.059 0.000 2.285 100 R HA 0.073 4.413 4.340 -0.000 0.000 0.213 100 R C 0.791 177.130 176.300 0.065 0.000 1.068 100 R CA 0.738 56.881 56.100 0.071 0.000 1.004 100 R CB -0.250 30.089 30.300 0.066 0.000 0.873 100 R HN 0.512 nan 8.270 nan 0.000 0.467 101 L N -0.285 120.957 121.223 0.031 0.000 2.667 101 L HA 0.159 4.499 4.340 -0.000 0.000 0.232 101 L C 1.403 178.259 176.870 -0.023 0.000 1.138 101 L CA -0.057 54.797 54.840 0.023 0.000 0.921 101 L CB 0.303 42.369 42.059 0.012 0.000 1.180 101 L HN 0.028 nan 8.230 nan 0.000 0.487 102 S N -0.052 115.587 115.700 -0.102 0.000 2.420 102 S HA -0.178 4.291 4.470 -0.000 0.000 0.237 102 S C 1.063 175.421 174.600 -0.403 0.000 1.023 102 S CA 1.589 59.610 58.200 -0.298 0.000 0.991 102 S CB -0.270 62.642 63.200 -0.481 0.000 0.792 102 S HN 0.479 nan 8.310 nan 0.000 0.488 103 Y N 0.446 120.769 120.300 0.038 0.000 2.658 103 Y HA 0.404 4.954 4.550 -0.000 0.000 0.276 103 Y C 0.179 176.102 175.900 0.038 0.000 1.167 103 Y CA -0.900 57.226 58.100 0.044 0.000 1.230 103 Y CB 0.409 38.898 38.460 0.048 0.000 1.144 103 Y HN 0.033 nan 8.280 nan 0.000 0.529 104 D N -0.505 119.960 120.400 0.108 0.000 2.440 104 D HA 0.164 4.804 4.640 -0.000 0.000 0.252 104 D C 0.715 177.033 176.300 0.029 0.000 1.180 104 D CA 0.047 54.092 54.000 0.076 0.000 0.894 104 D CB 1.466 42.307 40.800 0.068 0.000 1.111 104 D HN 0.055 nan 8.370 nan 0.000 0.544 105 T N 2.206 116.774 114.554 0.024 0.000 2.684 105 T HA -0.143 4.206 4.350 -0.000 0.000 0.267 105 T C 1.518 176.211 174.700 -0.012 0.000 1.036 105 T CA 1.010 63.103 62.100 -0.012 0.000 1.148 105 T CB 0.240 69.096 68.868 -0.019 0.000 0.863 105 T HN 0.390 nan 8.240 nan 0.000 0.436 106 E N 1.169 121.371 120.200 0.003 0.000 2.077 106 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 106 E C 2.535 179.137 176.600 0.003 0.000 0.989 106 E CA 1.165 57.566 56.400 0.002 0.000 0.800 106 E CB -0.573 29.133 29.700 0.010 0.000 0.746 106 E HN 0.509 nan 8.360 nan 0.000 0.452 107 A N 0.800 123.626 122.820 0.010 0.000 1.969 107 A HA -0.113 4.206 4.320 -0.000 0.000 0.218 107 A C 2.483 180.068 177.584 0.002 0.000 1.169 107 A CA 1.614 53.658 52.037 0.011 0.000 0.635 107 A CB -0.368 18.644 19.000 0.021 0.000 0.810 107 A HN 0.157 nan 8.150 nan 0.000 0.445 108 S N -0.264 115.432 115.700 -0.006 0.000 2.368 108 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 108 S C 1.789 176.377 174.600 -0.020 0.000 1.029 108 S CA 1.242 59.431 58.200 -0.018 0.000 0.988 108 S CB -0.416 62.764 63.200 -0.034 0.000 0.838 108 S HN 0.552 nan 8.310 nan 0.000 0.462 109 I N 1.633 122.190 120.570 -0.021 0.000 2.226 109 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 109 I C 2.678 178.788 176.117 -0.011 0.000 1.100 109 I CA 1.125 62.412 61.300 -0.021 0.000 1.374 109 I CB -0.464 37.522 38.000 -0.023 0.000 1.057 109 I HN 0.266 nan 8.210 nan 0.000 0.413 110 A N 0.583 123.400 122.820 -0.005 0.000 1.902 110 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 110 A C 2.270 179.856 177.584 0.004 0.000 1.181 110 A CA 1.950 53.988 52.037 0.002 0.000 0.623 110 A CB -0.445 18.559 19.000 0.006 0.000 0.818 110 A HN 0.221 nan 8.150 nan 0.000 0.443 111 K N 0.137 120.539 120.400 0.003 0.000 2.057 111 K HA 0.045 4.364 4.320 -0.000 0.000 0.206 111 K C 2.000 178.602 176.600 0.003 0.000 1.050 111 K CA 1.535 57.825 56.287 0.004 0.000 0.935 111 K CB -0.586 31.915 32.500 0.002 0.000 0.715 111 K HN 0.334 nan 8.250 nan 0.000 0.439 112 A N 0.869 123.687 122.820 -0.003 0.000 1.902 112 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 112 A C 1.929 179.517 177.584 0.006 0.000 1.181 112 A CA 1.830 53.865 52.037 -0.002 0.000 0.623 112 A CB -0.424 18.567 19.000 -0.015 0.000 0.818 112 A HN 0.339 nan 8.150 nan 0.000 0.443 113 K N -1.025 119.377 120.400 0.003 0.000 2.148 113 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 113 K C 2.283 178.894 176.600 0.018 0.000 1.050 113 K CA 1.307 57.599 56.287 0.008 0.000 0.942 113 K CB -0.099 32.404 32.500 0.004 0.000 0.724 113 K HN 0.332 nan 8.250 nan 0.000 0.446 114 R N 1.691 122.201 120.500 0.017 0.000 2.075 114 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 114 R C 1.903 178.211 176.300 0.014 0.000 1.126 114 R CA 1.321 57.434 56.100 0.022 0.000 0.963 114 R CB -0.634 29.680 30.300 0.023 0.000 0.858 114 R HN 0.121 nan 8.270 nan 0.000 0.435 115 L N -0.059 121.173 121.223 0.015 0.000 2.056 115 L HA -0.134 4.205 4.340 -0.000 0.000 0.207 115 L C 2.187 179.112 176.870 0.091 0.000 1.078 115 L CA 0.763 55.613 54.840 0.017 0.000 0.749 115 L CB -0.445 41.644 42.059 0.049 0.000 0.901 115 L HN 0.193 nan 8.230 nan 0.000 0.433 116 I N 0.344 120.971 120.570 0.095 0.000 2.286 116 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 116 I C 2.584 178.753 176.117 0.086 0.000 1.115 116 I CA 1.373 62.739 61.300 0.110 0.000 1.392 116 I CB -0.820 37.202 38.000 0.038 0.000 1.065 116 I HN 0.249 nan 8.210 nan 0.000 0.418 117 K N 1.621 122.048 120.400 0.045 0.000 2.032 117 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 117 K C 2.074 178.679 176.600 0.008 0.000 1.048 117 K CA 1.485 57.792 56.287 0.032 0.000 0.927 117 K CB -0.508 32.014 32.500 0.036 0.000 0.712 117 K HN 0.259 nan 8.250 nan 0.000 0.441 118 L N -0.560 120.633 121.223 -0.050 0.000 2.083 118 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 118 L C 2.149 178.891 176.870 -0.213 0.000 1.083 118 L CA 1.272 55.998 54.840 -0.189 0.000 0.752 118 L CB -0.529 41.329 42.059 -0.336 0.000 0.899 118 L HN 0.188 nan 8.230 nan 0.000 0.433 119 Y N 0.552 120.788 120.300 -0.107 0.000 2.200 119 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 119 Y C 2.599 178.453 175.900 -0.077 0.000 1.137 119 Y CA 1.255 59.295 58.100 -0.100 0.000 1.163 119 Y CB -0.402 38.006 38.460 -0.087 0.000 0.988 119 Y HN 0.238 nan 8.280 nan 0.000 0.518 120 N N 0.140 118.901 118.700 0.103 0.000 2.120 120 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 120 N C 1.234 176.758 175.510 0.024 0.000 1.024 120 N CA 1.566 54.646 53.050 0.049 0.000 0.852 120 N CB -0.519 37.989 38.487 0.035 0.000 1.003 120 N HN 0.335 nan 8.380 nan 0.000 0.424 121 D N 0.326 120.730 120.400 0.008 0.000 2.263 121 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 121 D C 1.210 177.501 176.300 -0.016 0.000 0.971 121 D CA 0.619 54.623 54.000 0.007 0.000 0.867 121 D CB -0.091 40.721 40.800 0.020 0.000 0.929 121 D HN 0.273 nan 8.370 nan 0.000 0.492 122 A N -0.647 122.149 122.820 -0.040 0.000 2.275 122 A HA 0.467 4.787 4.320 -0.000 0.000 0.212 122 A C 1.713 179.292 177.584 -0.008 0.000 1.201 122 A CA 0.850 52.859 52.037 -0.047 0.000 0.843 122 A CB 0.071 19.016 19.000 -0.090 0.000 0.873 122 A HN 0.206 nan 8.150 nan 0.000 0.492 123 G N -0.848 107.957 108.800 0.007 0.000 2.157 123 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.239 123 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.239 123 G C -0.073 174.835 174.900 0.013 0.000 0.982 123 G CA 0.116 45.221 45.100 0.009 0.000 0.650 123 G HN 0.310 nan 8.290 nan 0.000 0.527 124 I N 2.510 123.101 120.570 0.034 0.000 2.342 124 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 124 I C 1.235 177.348 176.117 -0.007 0.000 1.010 124 I CA -0.567 60.745 61.300 0.020 0.000 1.308 124 I CB 0.890 38.930 38.000 0.066 0.000 1.400 124 I HN 0.381 nan 8.210 nan 0.000 0.488 125 S N 4.838 120.515 115.700 -0.038 0.000 2.632 125 S HA 0.249 4.719 4.470 -0.000 0.000 0.267 125 S C 0.914 175.458 174.600 -0.093 0.000 1.276 125 S CA -0.602 57.568 58.200 -0.050 0.000 0.998 125 S CB 0.904 64.078 63.200 -0.043 0.000 0.953 125 S HN 0.535 nan 8.310 nan 0.000 0.547 126 N N 1.868 120.515 118.700 -0.089 0.000 2.272 126 N HA -0.116 4.623 4.740 -0.000 0.000 0.185 126 N C 1.141 176.550 175.510 -0.169 0.000 1.014 126 N CA 1.394 54.368 53.050 -0.126 0.000 0.870 126 N CB -0.497 37.932 38.487 -0.096 0.000 0.975 126 N HN 0.860 nan 8.380 nan 0.000 0.433 127 D N -0.449 119.867 120.400 -0.141 0.000 2.378 127 D HA -0.090 4.550 4.640 -0.000 0.000 0.227 127 D C 0.774 176.970 176.300 -0.175 0.000 1.012 127 D CA 0.397 54.303 54.000 -0.158 0.000 0.905 127 D CB 0.079 40.821 40.800 -0.098 0.000 0.895 127 D HN 0.135 nan 8.370 nan 0.000 0.532 128 R N -0.006 120.382 120.500 -0.188 0.000 2.472 128 R HA 0.382 4.722 4.340 -0.000 0.000 0.279 128 R C 0.114 176.252 176.300 -0.270 0.000 0.953 128 R CA -0.156 55.829 56.100 -0.190 0.000 1.088 128 R CB 1.057 31.264 30.300 -0.155 0.000 1.197 128 R HN 0.260 nan 8.270 nan 0.000 0.536 129 I N 0.758 121.139 120.570 -0.316 0.000 2.785 129 I HA 0.412 4.582 4.170 -0.000 0.000 0.302 129 I C -0.657 175.280 176.117 -0.299 0.000 1.069 129 I CA -0.930 60.147 61.300 -0.372 0.000 1.045 129 I CB 2.523 40.221 38.000 -0.504 0.000 1.236 129 I HN -0.295 nan 8.210 nan 0.000 0.429 130 L N 5.414 126.495 121.223 -0.237 0.000 2.439 130 L HA 0.490 4.830 4.340 -0.000 0.000 0.270 130 L C -0.938 175.867 176.870 -0.108 0.000 0.972 130 L CA -0.739 53.999 54.840 -0.170 0.000 0.836 130 L CB 2.035 44.025 42.059 -0.115 0.000 1.255 130 L HN 0.352 nan 8.230 nan 0.000 0.404 131 I N 3.218 123.738 120.570 -0.082 0.000 2.371 131 I HA 0.204 4.373 4.170 -0.000 0.000 0.290 131 I C 0.316 176.416 176.117 -0.029 0.000 1.028 131 I CA -0.152 61.121 61.300 -0.044 0.000 1.345 131 I CB 1.277 39.255 38.000 -0.036 0.000 1.407 131 I HN 0.559 nan 8.210 nan 0.000 0.501 132 K N 6.909 127.296 120.400 -0.022 0.000 2.211 132 K HA 0.669 4.989 4.320 -0.000 0.000 0.275 132 K C -1.254 175.336 176.600 -0.016 0.000 1.024 132 K CA -0.405 55.874 56.287 -0.012 0.000 0.887 132 K CB 0.893 33.385 32.500 -0.014 0.000 1.084 132 K HN 0.454 nan 8.250 nan 0.000 0.463 133 L N 2.673 123.889 121.223 -0.012 0.000 2.388 133 L HA 0.556 4.896 4.340 -0.000 0.000 0.264 133 L C -0.398 176.462 176.870 -0.017 0.000 0.998 133 L CA -1.136 53.690 54.840 -0.024 0.000 0.817 133 L CB 2.008 44.038 42.059 -0.048 0.000 1.338 133 L HN 0.651 nan 8.230 nan 0.000 0.414 134 A N 0.620 123.425 122.820 -0.026 0.000 2.425 134 A HA 0.352 4.672 4.320 -0.000 0.000 0.249 134 A C 0.588 178.130 177.584 -0.070 0.000 1.084 134 A CA -0.158 51.859 52.037 -0.034 0.000 0.781 134 A CB 0.213 19.179 19.000 -0.056 0.000 1.019 134 A HN 0.698 nan 8.150 nan 0.000 0.490 135 S N 1.718 117.384 115.700 -0.056 0.000 3.227 135 S HA 0.143 4.613 4.470 -0.000 0.000 0.249 135 S C 0.912 175.502 174.600 -0.018 0.000 1.322 135 S CA 0.357 58.527 58.200 -0.050 0.000 1.253 135 S CB -1.204 61.979 63.200 -0.028 0.000 1.076 135 S HN 0.967 nan 8.310 nan 0.000 0.471 136 T N -1.789 112.732 114.554 -0.056 0.000 2.788 136 T HA 0.163 4.513 4.350 -0.000 0.000 0.280 136 T C 0.992 175.676 174.700 -0.028 0.000 0.984 136 T CA -0.875 61.237 62.100 0.019 0.000 0.972 136 T CB 0.678 69.510 68.868 -0.061 0.000 1.039 136 T HN 0.542 nan 8.240 nan 0.000 0.530 137 W N 0.812 121.996 121.300 -0.194 0.000 2.363 137 W HA -0.183 4.478 4.660 0.000 0.000 0.296 137 W C 1.693 178.077 176.519 -0.226 0.000 1.212 137 W CA 1.488 58.575 57.345 -0.431 0.000 1.260 137 W CB -0.268 28.970 29.460 -0.369 0.000 1.131 137 W HN 0.701 nan 8.180 nan 0.000 0.530 138 Q N -0.059 119.744 119.800 0.006 0.000 2.119 138 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 138 Q C 2.539 178.441 176.000 -0.163 0.000 0.972 138 Q CA 2.160 57.928 55.803 -0.060 0.000 0.847 138 Q CB -1.256 27.522 28.738 0.067 0.000 0.903 138 Q HN 0.338 nan 8.270 nan 0.000 0.433 139 G N 0.101 108.803 108.800 -0.163 0.000 2.408 139 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 139 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 139 G C 1.398 176.172 174.900 -0.209 0.000 1.150 139 G CA 0.517 45.521 45.100 -0.161 0.000 0.776 139 G HN 0.304 nan 8.290 nan 0.000 0.542 140 I N 0.099 120.485 120.570 -0.308 0.000 2.252 140 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 140 I C 2.925 178.792 176.117 -0.417 0.000 1.102 140 I CA 0.663 61.737 61.300 -0.376 0.000 1.385 140 I CB -0.120 37.563 38.000 -0.530 0.000 1.064 140 I HN 0.013 nan 8.210 nan 0.000 0.414 141 R N 0.904 121.089 120.500 -0.525 0.000 2.115 141 R HA -0.066 4.273 4.340 -0.000 0.000 0.230 141 R C 2.317 178.473 176.300 -0.239 0.000 1.111 141 R CA 1.437 57.280 56.100 -0.428 0.000 0.976 141 R CB -0.715 29.320 30.300 -0.441 0.000 0.870 141 R HN 0.371 nan 8.270 nan 0.000 0.445 142 A N 1.264 123.968 122.820 -0.195 0.000 1.873 142 A HA -0.035 4.284 4.320 -0.000 0.000 0.215 142 A C 2.405 179.922 177.584 -0.112 0.000 1.186 142 A CA 1.661 53.624 52.037 -0.123 0.000 0.616 142 A CB -0.541 18.400 19.000 -0.098 0.000 0.823 142 A HN 0.325 nan 8.150 nan 0.000 0.442 143 A N -0.239 122.504 122.820 -0.128 0.000 1.933 143 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 143 A C 2.018 179.545 177.584 -0.094 0.000 1.175 143 A CA 1.865 53.843 52.037 -0.099 0.000 0.628 143 A CB -0.568 18.373 19.000 -0.099 0.000 0.814 143 A HN 0.698 nan 8.150 nan 0.000 0.444 144 E N -0.803 119.319 120.200 -0.130 0.000 2.085 144 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 144 E C 2.143 178.695 176.600 -0.080 0.000 0.994 144 E CA 1.613 57.946 56.400 -0.113 0.000 0.801 144 E CB -0.122 29.485 29.700 -0.154 0.000 0.743 144 E HN 0.615 nan 8.360 nan 0.000 0.453 145 Q N 0.587 120.338 119.800 -0.082 0.000 2.083 145 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 145 Q C 2.159 178.133 176.000 -0.044 0.000 0.969 145 Q CA 1.419 57.187 55.803 -0.058 0.000 0.838 145 Q CB -0.255 28.449 28.738 -0.057 0.000 0.900 145 Q HN 0.406 nan 8.270 nan 0.000 0.436 146 L N 0.485 121.680 121.223 -0.047 0.000 2.046 146 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 146 L C 2.377 179.229 176.870 -0.030 0.000 1.077 146 L CA 1.367 56.185 54.840 -0.037 0.000 0.747 146 L CB -0.540 41.494 42.059 -0.041 0.000 0.896 146 L HN 0.255 nan 8.230 nan 0.000 0.432 147 E N 0.526 120.710 120.200 -0.026 0.000 2.110 147 E HA -0.225 4.124 4.350 -0.000 0.000 0.193 147 E C 2.114 178.709 176.600 -0.008 0.000 0.988 147 E CA 1.162 57.557 56.400 -0.008 0.000 0.804 147 E CB -0.138 29.565 29.700 0.005 0.000 0.745 147 E HN 0.504 nan 8.360 nan 0.000 0.458 148 K N 0.612 121.002 120.400 -0.016 0.000 2.283 148 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 148 K C 1.455 178.048 176.600 -0.012 0.000 1.048 148 K CA 0.774 57.053 56.287 -0.013 0.000 0.948 148 K CB 0.036 32.525 32.500 -0.018 0.000 0.742 148 K HN 0.146 nan 8.250 nan 0.000 0.458 149 E N -0.353 119.837 120.200 -0.016 0.000 2.444 149 E HA 0.069 4.418 4.350 -0.000 0.000 0.191 149 E C 0.372 176.961 176.600 -0.018 0.000 1.041 149 E CA 0.068 56.458 56.400 -0.016 0.000 0.883 149 E CB 0.693 30.383 29.700 -0.017 0.000 1.024 149 E HN 0.426 nan 8.360 nan 0.000 0.470 150 G N 1.747 110.536 108.800 -0.019 0.000 2.136 150 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.242 150 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.242 150 G C 0.117 174.989 174.900 -0.046 0.000 0.989 150 G CA -0.174 44.911 45.100 -0.026 0.000 0.682 150 G HN 0.269 nan 8.290 nan 0.000 0.522 151 I N 1.387 121.930 120.570 -0.046 0.000 2.354 151 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 151 I C -0.318 175.756 176.117 -0.073 0.000 1.007 151 I CA -1.001 60.259 61.300 -0.066 0.000 1.167 151 I CB 1.128 39.098 38.000 -0.049 0.000 1.320 151 I HN -0.028 nan 8.210 nan 0.000 0.458 152 N N 5.392 124.013 118.700 -0.131 0.000 2.529 152 N HA 0.329 5.068 4.740 -0.000 0.000 0.278 152 N C -0.800 174.649 175.510 -0.101 0.000 1.146 152 N CA -0.213 52.748 53.050 -0.148 0.000 0.980 152 N CB 1.617 39.831 38.487 -0.454 0.000 1.124 152 N HN 0.489 nan 8.380 nan 0.000 0.458 153 C N 1.062 120.361 119.300 -0.000 0.000 2.562 153 C HA 0.437 4.897 4.460 -0.000 0.000 0.332 153 C C 0.431 175.462 174.990 0.068 0.000 1.201 153 C CA -0.904 58.120 59.018 0.009 0.000 1.803 153 C CB 1.326 29.064 27.740 -0.003 0.000 2.328 153 C HN 0.673 nan 8.230 nan 0.000 0.500 154 N N 1.965 120.689 118.700 0.040 0.000 2.524 154 N HA 0.320 5.060 4.740 -0.000 0.000 0.261 154 N C -1.360 174.173 175.510 0.039 0.000 0.998 154 N CA -0.316 52.772 53.050 0.063 0.000 0.915 154 N CB 0.515 39.031 38.487 0.049 0.000 1.187 154 N HN 0.544 nan 8.380 nan 0.000 0.507 155 L N 2.769 124.014 121.223 0.036 0.000 2.295 155 L HA 0.275 4.615 4.340 -0.000 0.000 0.288 155 L C 1.121 178.005 176.870 0.025 0.000 1.079 155 L CA 0.118 54.963 54.840 0.010 0.000 0.830 155 L CB 0.252 42.303 42.059 -0.013 0.000 1.200 155 L HN 0.524 nan 8.230 nan 0.000 0.438 156 T N 3.305 117.881 114.554 0.037 0.000 2.893 156 T HA 0.536 4.885 4.350 -0.000 0.000 0.279 156 T C 0.925 175.573 174.700 -0.088 0.000 0.991 156 T CA -0.481 61.667 62.100 0.080 0.000 0.950 156 T CB 0.669 69.659 68.868 0.203 0.000 1.223 156 T HN 0.562 nan 8.240 nan 0.000 0.585 157 L N 0.225 121.231 121.223 -0.363 0.000 3.678 157 L HA -0.133 4.207 4.340 -0.000 0.000 0.425 157 L C -0.129 176.328 176.870 -0.689 0.000 1.240 157 L CA -0.025 54.316 54.840 -0.831 0.000 0.876 157 L CB -1.436 40.463 42.059 -0.267 0.000 1.766 157 L HN 0.487 nan 8.230 nan 0.000 0.917 158 L N -0.649 120.161 121.223 -0.688 0.000 2.260 158 L HA 0.322 4.662 4.340 -0.000 0.000 0.289 158 L C 0.654 177.167 176.870 -0.595 0.000 1.057 158 L CA -0.163 54.443 54.840 -0.391 0.000 0.811 158 L CB 0.670 42.626 42.059 -0.172 0.000 1.184 158 L HN 0.062 nan 8.230 nan 0.000 0.429 159 F N 0.818 120.741 119.950 -0.045 0.000 2.619 159 F HA 0.160 4.687 4.527 -0.000 0.000 0.281 159 F C 1.390 177.178 175.800 -0.020 0.000 1.065 159 F CA -0.133 57.840 58.000 -0.045 0.000 1.304 159 F CB 0.069 39.010 39.000 -0.100 0.000 1.059 159 F HN 0.489 nan 8.300 nan 0.000 0.648 160 S N -0.396 115.424 115.700 0.200 0.000 2.687 160 S HA 0.217 4.687 4.470 -0.000 0.000 0.283 160 S C 0.578 175.247 174.600 0.115 0.000 1.170 160 S CA -0.552 57.719 58.200 0.120 0.000 1.008 160 S CB 0.979 64.228 63.200 0.081 0.000 1.026 160 S HN 0.193 nan 8.310 nan 0.000 0.541 161 F N 1.663 121.605 119.950 -0.014 0.000 2.234 161 F HA 0.100 4.627 4.527 -0.000 0.000 0.299 161 F C 2.360 178.150 175.800 -0.016 0.000 1.087 161 F CA 1.312 59.290 58.000 -0.037 0.000 1.340 161 F CB -0.828 38.127 39.000 -0.074 0.000 1.031 161 F HN 0.777 nan 8.300 nan 0.000 0.500 162 A N -0.082 122.759 122.820 0.034 0.000 1.933 162 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 162 A C 2.154 179.826 177.584 0.147 0.000 1.175 162 A CA 1.820 53.874 52.037 0.028 0.000 0.628 162 A CB -0.755 18.201 19.000 -0.074 0.000 0.814 162 A HN 0.570 nan 8.150 nan 0.000 0.444 163 Q N -0.762 119.140 119.800 0.170 0.000 2.046 163 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 163 Q C 2.480 178.506 176.000 0.043 0.000 0.975 163 Q CA 1.316 57.275 55.803 0.260 0.000 0.836 163 Q CB -0.375 28.473 28.738 0.184 0.000 0.896 163 Q HN 0.683 nan 8.270 nan 0.000 0.428 164 A N 1.347 124.105 122.820 -0.103 0.000 1.908 164 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 164 A C 2.035 179.517 177.584 -0.169 0.000 1.181 164 A CA 1.674 53.627 52.037 -0.138 0.000 0.627 164 A CB -0.553 18.291 19.000 -0.260 0.000 0.818 164 A HN 0.255 nan 8.150 nan 0.000 0.445 165 R N -0.428 119.804 120.500 -0.447 0.000 2.073 165 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 165 R C 2.307 178.484 176.300 -0.205 0.000 1.134 165 R CA 1.489 57.341 56.100 -0.414 0.000 0.952 165 R CB -0.452 29.556 30.300 -0.487 0.000 0.850 165 R HN 0.413 nan 8.270 nan 0.000 0.433 166 A N 0.356 123.140 122.820 -0.060 0.000 1.940 166 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 166 A C 2.456 179.938 177.584 -0.171 0.000 1.176 166 A CA 1.609 53.616 52.037 -0.049 0.000 0.631 166 A CB -0.896 18.122 19.000 0.030 0.000 0.814 166 A HN 0.604 nan 8.150 nan 0.000 0.446 167 C N -1.254 117.961 119.300 -0.142 0.000 2.446 167 C HA 0.093 4.552 4.460 -0.000 0.000 0.277 167 C C 3.331 178.192 174.990 -0.216 0.000 1.275 167 C CA 0.732 59.666 59.018 -0.139 0.000 1.727 167 C CB -1.264 26.453 27.740 -0.037 0.000 2.010 167 C HN 0.713 nan 8.230 nan 0.000 0.486 168 A N 0.553 123.147 122.820 -0.377 0.000 1.902 168 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 168 A C 1.952 179.168 177.584 -0.613 0.000 1.181 168 A CA 1.687 53.239 52.037 -0.808 0.000 0.623 168 A CB -0.585 17.396 19.000 -1.699 0.000 0.818 168 A HN 0.719 nan 8.150 nan 0.000 0.443 169 E N -0.417 119.532 120.200 -0.418 0.000 2.268 169 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 169 E C 1.851 178.373 176.600 -0.130 0.000 0.995 169 E CA 0.659 56.950 56.400 -0.181 0.000 0.836 169 E CB -0.177 29.468 29.700 -0.092 0.000 0.763 169 E HN 0.621 nan 8.360 nan 0.000 0.491 170 A N 0.367 123.082 122.820 -0.175 0.000 2.251 170 A HA 0.255 4.575 4.320 -0.000 0.000 0.209 170 A C 1.665 179.186 177.584 -0.106 0.000 1.187 170 A CA 0.631 52.575 52.037 -0.155 0.000 0.823 170 A CB -0.267 18.606 19.000 -0.211 0.000 0.846 170 A HN 0.281 nan 8.150 nan 0.000 0.486 171 G N -0.066 108.673 108.800 -0.101 0.000 2.221 171 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.265 171 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.265 171 G C 0.416 175.298 174.900 -0.029 0.000 1.041 171 G CA 0.552 45.621 45.100 -0.053 0.000 0.807 171 G HN 1.756 nan 8.290 nan 0.000 0.502 172 V N -2.921 116.968 119.914 -0.041 0.000 2.963 172 V HA 0.625 4.744 4.120 -0.000 0.000 0.306 172 V C 1.574 177.710 176.094 0.070 0.000 1.077 172 V CA 0.402 62.713 62.300 0.017 0.000 1.124 172 V CB 0.921 32.745 31.823 0.001 0.000 0.987 172 V HN 0.422 nan 8.190 nan 0.000 0.487 173 F N 3.096 123.038 119.950 -0.013 0.000 2.146 173 F HA 0.240 4.767 4.527 -0.000 0.000 0.298 173 F C 0.644 176.461 175.800 0.027 0.000 1.096 173 F CA 1.891 59.893 58.000 0.004 0.000 1.275 173 F CB 0.274 39.270 39.000 -0.008 0.000 1.008 173 F HN 0.590 nan 8.300 nan 0.000 0.480 174 L N 0.392 121.734 121.223 0.198 0.000 2.556 174 L HA 0.430 4.770 4.340 -0.000 0.000 0.257 174 L C -1.417 175.514 176.870 0.101 0.000 0.955 174 L CA -1.045 53.871 54.840 0.126 0.000 0.850 174 L CB 2.084 44.291 42.059 0.247 0.000 1.398 174 L HN 0.052 nan 8.230 nan 0.000 0.412 175 I N -0.309 120.302 120.570 0.069 0.000 2.646 175 I HA 0.625 4.795 4.170 -0.000 0.000 0.299 175 I C -0.763 175.371 176.117 0.028 0.000 1.036 175 I CA -0.519 60.804 61.300 0.039 0.000 1.074 175 I CB 2.319 40.324 38.000 0.009 0.000 1.258 175 I HN 0.473 nan 8.210 nan 0.000 0.430 176 S N 5.125 120.851 115.700 0.042 0.000 2.217 176 S HA 0.380 4.850 4.470 -0.000 0.000 0.168 176 S C -2.464 172.197 174.600 0.101 0.000 1.526 176 S CA -1.059 57.179 58.200 0.062 0.000 1.150 176 S CB 0.150 63.420 63.200 0.116 0.000 1.158 176 S HN 0.548 nan 8.310 nan 0.000 0.473 177 P HA 0.203 nan 4.420 nan 0.000 0.271 177 P C -0.658 176.669 177.300 0.047 0.000 1.216 177 P CA -0.308 62.792 63.100 -0.001 0.000 0.771 177 P CB 0.400 32.065 31.700 -0.058 0.000 0.864 178 F N 1.971 121.692 119.950 -0.381 0.000 2.382 178 F HA 0.113 4.640 4.527 -0.000 0.000 0.331 178 F C 1.627 177.288 175.800 -0.233 0.000 1.121 178 F CA -0.346 57.444 58.000 -0.350 0.000 1.183 178 F CB 0.588 39.328 39.000 -0.433 0.000 1.207 178 F HN 0.089 nan 8.300 nan 0.000 0.555 179 V N 1.094 120.904 119.914 -0.172 0.000 3.001 179 V HA 0.122 4.241 4.120 -0.000 0.000 0.228 179 V C 2.058 178.130 176.094 -0.038 0.000 1.204 179 V CA 1.168 63.395 62.300 -0.123 0.000 1.247 179 V CB -0.656 31.025 31.823 -0.237 0.000 1.093 179 V HN 0.908 nan 8.190 nan 0.000 0.504 180 G N 0.600 109.328 108.800 -0.120 0.000 2.440 180 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 180 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 180 G C 1.613 176.578 174.900 0.108 0.000 1.154 180 G CA 0.859 45.957 45.100 -0.004 0.000 0.767 180 G HN 0.400 nan 8.290 nan 0.000 0.552 181 R N -0.213 120.414 120.500 0.213 0.000 2.189 181 R HA 0.105 4.445 4.340 -0.000 0.000 0.223 181 R C 2.464 178.945 176.300 0.301 0.000 1.092 181 R CA 0.641 56.921 56.100 0.300 0.000 0.989 181 R CB -0.286 30.311 30.300 0.495 0.000 0.876 181 R HN 0.417 nan 8.270 nan 0.000 0.457 182 I N 0.495 121.253 120.570 0.313 0.000 2.353 182 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 182 I C 2.285 178.588 176.117 0.309 0.000 1.119 182 I CA 0.641 62.127 61.300 0.309 0.000 1.417 182 I CB -0.166 37.983 38.000 0.247 0.000 1.078 182 I HN 0.118 nan 8.210 nan 0.000 0.421 183 L N 1.042 122.352 121.223 0.145 0.000 2.046 183 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 183 L C 1.952 178.903 176.870 0.133 0.000 1.077 183 L CA 2.024 56.886 54.840 0.037 0.000 0.747 183 L CB -0.764 41.279 42.059 -0.027 0.000 0.896 183 L HN 0.163 nan 8.230 nan 0.000 0.432 184 D N -1.110 119.381 120.400 0.152 0.000 2.123 184 D HA -0.282 4.358 4.640 -0.000 0.000 0.196 184 D C 1.781 178.162 176.300 0.135 0.000 0.992 184 D CA 1.698 55.774 54.000 0.127 0.000 0.833 184 D CB -0.539 40.330 40.800 0.116 0.000 0.954 184 D HN 0.599 nan 8.370 nan 0.000 0.455 185 W N 0.440 121.752 121.300 0.021 0.000 2.358 185 W HA -0.239 4.420 4.660 -0.001 0.000 0.303 185 W C 2.079 178.541 176.519 -0.095 0.000 1.208 185 W CA 1.302 58.606 57.345 -0.068 0.000 1.274 185 W CB -0.514 28.866 29.460 -0.134 0.000 1.138 185 W HN -0.031 nan 8.180 nan 0.000 0.515 186 Y N 0.491 120.931 120.300 0.233 0.000 2.242 186 Y HA -0.150 4.399 4.550 -0.001 0.000 0.291 186 Y C 2.425 178.342 175.900 0.029 0.000 1.137 186 Y CA 2.000 60.179 58.100 0.132 0.000 1.181 186 Y CB -0.710 37.821 38.460 0.119 0.000 0.989 186 Y HN -0.133 nan 8.280 nan 0.000 0.527 187 K N -0.587 119.920 120.400 0.177 0.000 2.147 187 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 187 K C 2.107 178.702 176.600 -0.009 0.000 1.049 187 K CA 1.075 57.447 56.287 0.141 0.000 0.936 187 K CB -0.174 32.403 32.500 0.128 0.000 0.722 187 K HN 0.272 nan 8.250 nan 0.000 0.446 188 A N 0.776 123.516 122.820 -0.133 0.000 2.095 188 A HA 0.037 4.356 4.320 -0.000 0.000 0.212 188 A C 1.197 178.569 177.584 -0.354 0.000 1.162 188 A CA 0.569 52.475 52.037 -0.218 0.000 0.753 188 A CB 0.198 19.061 19.000 -0.227 0.000 0.840 188 A HN 0.175 nan 8.150 nan 0.000 0.468 189 N N -0.697 117.662 118.700 -0.568 0.000 2.200 189 N HA 0.103 4.842 4.740 -0.000 0.000 0.224 189 N C -0.421 174.829 175.510 -0.433 0.000 1.179 189 N CA 0.278 52.923 53.050 -0.676 0.000 0.877 189 N CB 1.135 38.779 38.487 -1.406 0.000 1.072 189 N HN 0.265 nan 8.380 nan 0.000 0.519 190 T N -0.569 113.852 114.554 -0.223 0.000 2.865 190 T HA 0.118 4.468 4.350 -0.000 0.000 0.294 190 T C 0.476 175.174 174.700 -0.003 0.000 1.119 190 T CA -0.409 61.661 62.100 -0.049 0.000 1.007 190 T CB 2.398 71.344 68.868 0.131 0.000 1.225 190 T HN -0.056 nan 8.240 nan 0.000 0.515 191 D N 1.128 121.538 120.400 0.018 0.000 2.103 191 D HA 0.000 4.640 4.640 -0.000 0.000 0.199 191 D C 0.719 177.019 176.300 -0.000 0.000 0.978 191 D CA 1.161 55.161 54.000 0.001 0.000 0.829 191 D CB 0.106 40.904 40.800 -0.002 0.000 0.981 191 D HN 0.341 nan 8.370 nan 0.000 0.464 192 K N 0.217 120.619 120.400 0.002 0.000 2.402 192 K HA 0.000 4.320 4.320 -0.000 0.000 0.285 192 K C 0.307 176.885 176.600 -0.037 0.000 1.054 192 K CA 0.011 56.232 56.287 -0.109 0.000 1.001 192 K CB 0.447 32.782 32.500 -0.275 0.000 0.946 192 K HN -0.054 nan 8.250 nan 0.000 0.473 193 K N 2.888 123.259 120.400 -0.048 0.000 2.360 193 K HA 0.105 4.425 4.320 -0.000 0.000 0.196 193 K C -0.344 176.313 176.600 0.095 0.000 1.049 193 K CA 0.518 56.851 56.287 0.077 0.000 1.049 193 K CB 0.766 33.291 32.500 0.041 0.000 0.881 193 K HN 0.614 nan 8.250 nan 0.000 0.542 194 E N 0.351 120.496 120.200 -0.091 0.000 2.210 194 E HA 0.362 4.711 4.350 -0.000 0.000 0.266 194 E C -1.363 175.105 176.600 -0.220 0.000 0.883 194 E CA -0.679 55.703 56.400 -0.030 0.000 0.761 194 E CB 1.554 31.233 29.700 -0.036 0.000 1.156 194 E HN -0.099 nan 8.360 nan 0.000 0.412 195 Y N 0.457 120.770 120.300 0.021 0.000 2.425 195 Y HA 0.503 5.053 4.550 -0.001 0.000 0.344 195 Y C 0.184 176.090 175.900 0.010 0.000 0.969 195 Y CA -1.066 57.041 58.100 0.013 0.000 1.052 195 Y CB 1.841 40.306 38.460 0.007 0.000 1.215 195 Y HN 0.585 nan 8.280 nan 0.000 0.451 196 A N 4.431 127.326 122.820 0.125 0.000 2.371 196 A HA 0.367 4.687 4.320 -0.000 0.000 0.257 196 A C -1.739 175.901 177.584 0.093 0.000 1.089 196 A CA -1.278 50.806 52.037 0.079 0.000 0.794 196 A CB 0.174 19.199 19.000 0.042 0.000 1.029 196 A HN 0.656 nan 8.150 nan 0.000 0.488 197 P HA -0.278 nan 4.420 nan 0.000 0.217 197 P C 1.555 178.880 177.300 0.041 0.000 1.158 197 P CA 2.745 65.874 63.100 0.049 0.000 0.887 197 P CB 0.144 31.860 31.700 0.028 0.000 0.792 198 A N 0.001 122.842 122.820 0.034 0.000 2.067 198 A HA -0.182 4.137 4.320 -0.000 0.000 0.219 198 A C 1.884 179.489 177.584 0.035 0.000 1.158 198 A CA 1.533 53.585 52.037 0.025 0.000 0.661 198 A CB -0.987 18.023 19.000 0.017 0.000 0.801 198 A HN 0.441 nan 8.150 nan 0.000 0.452 199 E N -0.467 119.771 120.200 0.062 0.000 2.498 199 E HA 0.042 4.392 4.350 -0.000 0.000 0.203 199 E C -0.315 176.347 176.600 0.102 0.000 1.013 199 E CA -0.381 56.070 56.400 0.085 0.000 0.927 199 E CB -0.176 29.588 29.700 0.107 0.000 1.012 199 E HN 0.354 nan 8.360 nan 0.000 0.482 200 D N 2.607 123.041 120.400 0.056 0.000 2.472 200 D HA -0.003 4.637 4.640 -0.000 0.000 0.248 200 D C -1.454 174.751 176.300 -0.159 0.000 1.174 200 D CA -1.758 52.199 54.000 -0.071 0.000 0.883 200 D CB 1.545 42.330 40.800 -0.024 0.000 1.149 200 D HN -0.059 nan 8.370 nan 0.000 0.488 201 P HA -0.094 nan 4.420 nan 0.000 0.216 201 P C 1.256 178.451 177.300 -0.174 0.000 1.150 201 P CA 1.348 64.221 63.100 -0.378 0.000 0.843 201 P CB 0.146 31.318 31.700 -0.880 0.000 0.787 202 G N -0.548 108.179 108.800 -0.121 0.000 2.402 202 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 202 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 202 G C 1.612 176.509 174.900 -0.006 0.000 1.162 202 G CA 0.561 45.646 45.100 -0.025 0.000 0.777 202 G HN 0.157 nan 8.290 nan 0.000 0.539 203 V N 0.586 120.496 119.914 -0.006 0.000 2.358 203 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 203 V C 3.031 179.132 176.094 0.012 0.000 1.047 203 V CA 1.426 63.737 62.300 0.020 0.000 1.035 203 V CB -0.306 31.531 31.823 0.023 0.000 0.658 203 V HN 0.243 nan 8.190 nan 0.000 0.452 204 V N -0.299 119.611 119.914 -0.007 0.000 2.407 204 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 204 V C 2.661 178.770 176.094 0.025 0.000 1.055 204 V CA 2.300 64.602 62.300 0.004 0.000 1.049 204 V CB -0.704 31.108 31.823 -0.018 0.000 0.662 204 V HN 0.630 nan 8.190 nan 0.000 0.455 205 S N -0.146 115.566 115.700 0.021 0.000 2.348 205 S HA -0.177 4.292 4.470 -0.000 0.000 0.221 205 S C 2.000 176.640 174.600 0.067 0.000 1.033 205 S CA 2.059 60.290 58.200 0.051 0.000 1.010 205 S CB -0.243 62.987 63.200 0.050 0.000 0.891 205 S HN 0.324 nan 8.310 nan 0.000 0.442 206 V N 1.615 121.556 119.914 0.046 0.000 2.407 206 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 206 V C 2.690 178.834 176.094 0.084 0.000 1.055 206 V CA 2.079 64.406 62.300 0.046 0.000 1.049 206 V CB -1.025 30.818 31.823 0.033 0.000 0.662 206 V HN 0.500 nan 8.190 nan 0.000 0.455 207 S N -0.288 115.456 115.700 0.073 0.000 2.368 207 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 207 S C 1.908 176.612 174.600 0.174 0.000 1.030 207 S CA 1.638 59.895 58.200 0.095 0.000 0.999 207 S CB -0.278 62.953 63.200 0.052 0.000 0.844 207 S HN 0.716 nan 8.310 nan 0.000 0.459 208 E N 0.691 120.982 120.200 0.152 0.000 2.106 208 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 208 E C 1.976 178.752 176.600 0.294 0.000 0.984 208 E CA 0.878 57.392 56.400 0.191 0.000 0.806 208 E CB -0.259 29.518 29.700 0.129 0.000 0.750 208 E HN 0.483 nan 8.360 nan 0.000 0.458 209 I N 0.368 121.084 120.570 0.245 0.000 2.252 209 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 209 I C 2.429 178.635 176.117 0.148 0.000 1.102 209 I CA 1.032 62.446 61.300 0.189 0.000 1.385 209 I CB -0.263 37.719 38.000 -0.030 0.000 1.064 209 I HN 0.119 nan 8.210 nan 0.000 0.414 210 Y N 1.829 122.139 120.300 0.017 0.000 2.128 210 Y HA -0.324 4.226 4.550 -0.000 0.000 0.284 210 Y C 2.754 178.733 175.900 0.132 0.000 1.154 210 Y CA 1.694 59.814 58.100 0.032 0.000 1.149 210 Y CB -0.154 38.327 38.460 0.036 0.000 0.976 210 Y HN 0.140 nan 8.280 nan 0.000 0.505 211 Q N -0.733 119.251 119.800 0.306 0.000 2.061 211 Q HA -0.272 4.067 4.340 -0.000 0.000 0.204 211 Q C 2.185 178.240 176.000 0.092 0.000 0.984 211 Q CA 2.135 58.040 55.803 0.171 0.000 0.846 211 Q CB -1.183 27.696 28.738 0.235 0.000 0.902 211 Q HN 0.720 nan 8.270 nan 0.000 0.421 212 Y N 0.162 120.592 120.300 0.216 0.000 2.165 212 Y HA -0.296 4.253 4.550 -0.000 0.000 0.286 212 Y C 1.975 178.144 175.900 0.448 0.000 1.155 212 Y CA 1.485 59.815 58.100 0.383 0.000 1.164 212 Y CB -0.264 38.529 38.460 0.555 0.000 0.978 212 Y HN 0.052 nan 8.280 nan 0.000 0.513 213 Y N 0.532 120.954 120.300 0.203 0.000 2.163 213 Y HA -0.200 4.350 4.550 -0.001 0.000 0.288 213 Y C 2.324 178.180 175.900 -0.074 0.000 1.136 213 Y CA 1.531 59.718 58.100 0.145 0.000 1.147 213 Y CB -0.520 37.970 38.460 0.051 0.000 0.987 213 Y HN 0.007 nan 8.280 nan 0.000 0.509 214 K N 0.208 120.519 120.400 -0.148 0.000 2.097 214 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 214 K C 1.996 178.274 176.600 -0.537 0.000 1.050 214 K CA 1.184 57.280 56.287 -0.319 0.000 0.938 214 K CB -0.551 31.711 32.500 -0.398 0.000 0.718 214 K HN 0.449 nan 8.250 nan 0.000 0.442 215 E N 0.387 120.070 120.200 -0.862 0.000 2.160 215 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 215 E C 0.601 176.751 176.600 -0.749 0.000 0.991 215 E CA 1.146 56.908 56.400 -1.063 0.000 0.810 215 E CB 0.049 29.212 29.700 -0.894 0.000 0.742 215 E HN 0.466 nan 8.360 nan 0.000 0.466 216 H N -1.933 116.862 119.070 -0.458 0.000 2.542 216 H HA 0.294 4.849 4.556 -0.000 0.000 0.283 216 H C 0.771 175.745 175.328 -0.590 0.000 1.059 216 H CA 0.436 56.171 56.048 -0.522 0.000 1.162 216 H CB 1.273 30.625 29.762 -0.685 0.000 1.539 216 H HN 0.278 nan 8.280 nan 0.000 0.543 217 G N 0.320 108.927 108.800 -0.321 0.000 2.179 217 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.257 217 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.257 217 G C -0.449 174.295 174.900 -0.260 0.000 1.010 217 G CA -0.172 44.777 45.100 -0.251 0.000 0.736 217 G HN 0.335 nan 8.290 nan 0.000 0.513 218 Y N 0.442 120.650 120.300 -0.155 0.000 2.511 218 Y HA 0.307 4.857 4.550 -0.001 0.000 0.332 218 Y C 1.697 177.514 175.900 -0.138 0.000 1.177 218 Y CA 0.245 58.223 58.100 -0.204 0.000 1.422 218 Y CB 0.628 38.832 38.460 -0.426 0.000 1.271 218 Y HN 0.310 nan 8.280 nan 0.000 0.550 219 E N 0.755 120.982 120.200 0.044 0.000 2.478 219 E HA -0.009 4.340 4.350 -0.000 0.000 0.194 219 E C -0.004 176.557 176.600 -0.066 0.000 1.045 219 E CA 0.225 56.610 56.400 -0.025 0.000 0.868 219 E CB 0.123 29.793 29.700 -0.050 0.000 0.885 219 E HN 0.614 nan 8.360 nan 0.000 0.505 220 T N 1.955 116.499 114.554 -0.017 0.000 2.871 220 T HA 0.034 4.384 4.350 -0.000 0.000 0.296 220 T C 0.300 175.027 174.700 0.046 0.000 0.998 220 T CA -0.081 62.013 62.100 -0.010 0.000 1.162 220 T CB 1.148 70.075 68.868 0.099 0.000 0.947 220 T HN -0.173 nan 8.240 nan 0.000 0.536 221 V N 4.825 124.676 119.914 -0.105 0.000 2.572 221 V HA 0.103 4.223 4.120 -0.000 0.000 0.291 221 V C 0.479 176.591 176.094 0.030 0.000 1.039 221 V CA -0.364 61.904 62.300 -0.053 0.000 1.055 221 V CB 1.011 32.763 31.823 -0.119 0.000 0.969 221 V HN 0.650 nan 8.190 nan 0.000 0.482 222 V N 6.929 126.873 119.914 0.049 0.000 2.350 222 V HA 0.420 4.540 4.120 -0.000 0.000 0.276 222 V C -0.016 176.114 176.094 0.060 0.000 1.028 222 V CA -0.240 62.071 62.300 0.018 0.000 0.860 222 V CB 1.193 33.034 31.823 0.029 0.000 0.990 222 V HN 0.903 nan 8.190 nan 0.000 0.453 223 M N 5.010 124.633 119.600 0.039 0.000 2.046 223 M HA 0.628 5.107 4.480 -0.000 0.000 0.309 223 M C 0.397 176.718 176.300 0.036 0.000 0.935 223 M CA -0.338 54.995 55.300 0.055 0.000 0.915 223 M CB 1.008 33.644 32.600 0.059 0.000 1.474 223 M HN 0.736 nan 8.290 nan 0.000 0.415 224 G N 3.286 112.129 108.800 0.072 0.000 2.441 224 G HA2 0.568 4.528 3.960 -0.000 0.000 0.243 224 G HA3 0.568 4.528 3.960 -0.000 0.000 0.243 224 G C -0.762 174.119 174.900 -0.031 0.000 1.281 224 G CA -0.097 45.035 45.100 0.053 0.000 0.854 224 G HN 0.898 nan 8.290 nan 0.000 0.560 225 A N 1.120 123.697 122.820 -0.405 0.000 2.527 225 A HA 0.863 5.183 4.320 -0.000 0.000 0.293 225 A C 0.307 177.178 177.584 -1.189 0.000 1.117 225 A CA 0.136 51.771 52.037 -0.670 0.000 0.723 225 A CB 1.260 19.889 19.000 -0.619 0.000 1.313 225 A HN 2.447 nan 8.150 nan 0.000 0.411 226 S N -1.113 113.984 115.700 -1.006 0.000 3.179 226 S HA -0.055 4.415 4.470 -0.000 0.000 0.739 226 S C -0.960 173.098 174.600 -0.904 0.000 0.754 226 S CA 0.518 58.254 58.200 -0.774 0.000 1.436 226 S CB -1.440 61.320 63.200 -0.734 0.000 1.035 226 S HN 1.368 nan 8.310 nan 0.000 0.743 227 F N 4.671 124.569 119.950 -0.086 0.000 2.576 227 F HA 0.663 5.189 4.527 -0.000 0.000 0.313 227 F C 1.275 177.063 175.800 -0.020 0.000 1.078 227 F CA -1.050 56.921 58.000 -0.049 0.000 0.921 227 F CB 1.448 40.413 39.000 -0.058 0.000 1.232 227 F HN 0.372 nan 8.300 nan 0.000 0.459 228 R N 0.867 121.477 120.500 0.183 0.000 2.307 228 R HA 0.240 4.580 4.340 -0.000 0.000 0.200 228 R C -0.699 175.659 176.300 0.096 0.000 0.893 228 R CA 0.114 56.281 56.100 0.111 0.000 1.042 228 R CB -0.111 30.241 30.300 0.086 0.000 1.059 228 R HN 0.875 nan 8.270 nan 0.000 0.530 229 N N -1.413 117.350 118.700 0.105 0.000 2.961 229 N HA 0.078 4.818 4.740 -0.000 0.000 0.245 229 N C 0.598 176.118 175.510 0.017 0.000 1.404 229 N CA -0.703 52.379 53.050 0.053 0.000 0.880 229 N CB 0.354 38.871 38.487 0.050 0.000 1.461 229 N HN -0.113 nan 8.380 nan 0.000 0.510 230 I N -3.355 117.202 120.570 -0.023 0.000 2.614 230 I HA 0.170 4.340 4.170 -0.000 0.000 0.258 230 I C 1.621 177.699 176.117 -0.065 0.000 1.189 230 I CA 1.141 62.397 61.300 -0.075 0.000 1.462 230 I CB -0.622 37.338 38.000 -0.068 0.000 1.092 230 I HN 0.663 nan 8.210 nan 0.000 0.442 231 G N 1.566 110.354 108.800 -0.020 0.000 2.440 231 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 231 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 231 G C 1.495 176.390 174.900 -0.008 0.000 1.154 231 G CA 0.890 45.984 45.100 -0.009 0.000 0.767 231 G HN 0.565 nan 8.290 nan 0.000 0.552 232 E N 0.031 120.244 120.200 0.022 0.000 2.077 232 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 232 E C 2.499 179.088 176.600 -0.019 0.000 0.989 232 E CA 0.628 57.072 56.400 0.073 0.000 0.800 232 E CB -0.142 29.698 29.700 0.234 0.000 0.746 232 E HN 0.497 nan 8.360 nan 0.000 0.452 233 I N 1.069 121.510 120.570 -0.215 0.000 2.179 233 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 233 I C 2.356 178.349 176.117 -0.206 0.000 1.088 233 I CA 1.076 62.124 61.300 -0.420 0.000 1.357 233 I CB -0.259 37.414 38.000 -0.545 0.000 1.051 233 I HN 0.107 nan 8.210 nan 0.000 0.409 234 L N 0.180 121.323 121.223 -0.134 0.000 2.131 234 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 234 L C 2.392 179.220 176.870 -0.069 0.000 1.092 234 L CA 1.081 55.871 54.840 -0.082 0.000 0.759 234 L CB -0.555 41.471 42.059 -0.055 0.000 0.903 234 L HN 0.217 nan 8.230 nan 0.000 0.435 235 E N 0.409 120.575 120.200 -0.056 0.000 2.347 235 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 235 E C 1.609 178.172 176.600 -0.061 0.000 1.008 235 E CA 0.760 57.133 56.400 -0.044 0.000 0.852 235 E CB 0.063 29.754 29.700 -0.015 0.000 0.783 235 E HN 0.430 nan 8.360 nan 0.000 0.505 236 L N -0.166 121.016 121.223 -0.069 0.000 2.769 236 L HA 0.415 4.754 4.340 -0.000 0.000 0.240 236 L C 0.338 177.139 176.870 -0.116 0.000 1.163 236 L CA -0.430 54.359 54.840 -0.085 0.000 0.962 236 L CB 0.212 42.260 42.059 -0.017 0.000 1.258 236 L HN -0.019 nan 8.230 nan 0.000 0.513 237 A N 0.373 123.128 122.820 -0.109 0.000 2.545 237 A HA 0.416 4.736 4.320 -0.000 0.000 0.253 237 A C 1.317 178.812 177.584 -0.149 0.000 1.074 237 A CA 1.031 53.020 52.037 -0.081 0.000 0.760 237 A CB -0.181 18.784 19.000 -0.058 0.000 1.005 237 A HN 0.611 nan 8.150 nan 0.000 0.506 238 G N 0.703 109.461 108.800 -0.069 0.000 2.284 238 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.201 238 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.201 238 G C 0.622 175.455 174.900 -0.111 0.000 0.998 238 G CA 0.022 45.069 45.100 -0.090 0.000 0.651 238 G HN 1.399 nan 8.290 nan 0.000 0.489 239 C N 1.937 121.143 119.300 -0.156 0.000 2.679 239 C HA 0.413 4.873 4.460 -0.000 0.000 0.417 239 C C 2.106 177.150 174.990 0.091 0.000 1.302 239 C CA 0.701 59.661 59.018 -0.096 0.000 1.973 239 C CB -0.067 27.642 27.740 -0.051 0.000 2.715 239 C HN 0.522 nan 8.230 nan 0.000 0.628 240 D N 1.910 122.435 120.400 0.209 0.000 2.160 240 D HA -0.107 4.533 4.640 -0.000 0.000 0.189 240 D C 0.921 177.283 176.300 0.104 0.000 1.003 240 D CA 1.719 55.816 54.000 0.163 0.000 0.846 240 D CB 0.036 40.923 40.800 0.145 0.000 0.949 240 D HN 0.678 nan 8.370 nan 0.000 0.446 241 R N -1.313 119.241 120.500 0.091 0.000 2.781 241 R HA 0.716 5.056 4.340 -0.000 0.000 0.269 241 R C -0.968 175.376 176.300 0.074 0.000 1.025 241 R CA -0.753 55.391 56.100 0.073 0.000 0.914 241 R CB 1.977 32.321 30.300 0.075 0.000 1.236 241 R HN -0.087 nan 8.270 nan 0.000 0.465 242 L N 0.407 121.669 121.223 0.065 0.000 2.505 242 L HA 0.357 4.697 4.340 -0.000 0.000 0.266 242 L C -0.751 176.175 176.870 0.093 0.000 0.954 242 L CA -0.645 54.255 54.840 0.100 0.000 0.852 242 L CB 2.592 44.665 42.059 0.023 0.000 1.282 242 L HN 0.574 nan 8.230 nan 0.000 0.403 243 T N 4.514 119.154 114.554 0.144 0.000 2.749 243 T HA 0.719 5.069 4.350 -0.000 0.000 0.287 243 T C -0.540 174.259 174.700 0.164 0.000 0.970 243 T CA -0.141 62.016 62.100 0.096 0.000 0.980 243 T CB 0.049 68.943 68.868 0.044 0.000 0.924 243 T HN 0.335 nan 8.240 nan 0.000 0.456 244 I N 3.841 124.458 120.570 0.079 0.000 2.569 244 I HA 0.599 4.769 4.170 -0.000 0.000 0.296 244 I C 0.561 176.686 176.117 0.013 0.000 1.028 244 I CA -1.408 59.932 61.300 0.065 0.000 1.082 244 I CB 1.917 39.865 38.000 -0.085 0.000 1.264 244 I HN 0.661 nan 8.210 nan 0.000 0.429 245 A N 6.368 129.209 122.820 0.034 0.000 2.407 245 A HA 0.373 4.693 4.320 -0.000 0.000 0.248 245 A C -1.773 175.784 177.584 -0.045 0.000 1.082 245 A CA -0.992 51.052 52.037 0.012 0.000 0.785 245 A CB -0.177 18.844 19.000 0.034 0.000 1.020 245 A HN 0.591 nan 8.150 nan 0.000 0.489 246 P HA -0.244 nan 4.420 nan 0.000 0.216 246 P C 1.660 178.924 177.300 -0.059 0.000 1.154 246 P CA 2.521 65.603 63.100 -0.029 0.000 0.865 246 P CB 0.123 31.880 31.700 0.094 0.000 0.789 247 A N -0.846 121.966 122.820 -0.014 0.000 1.908 247 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 247 A C 2.176 179.733 177.584 -0.045 0.000 1.181 247 A CA 1.578 53.611 52.037 -0.007 0.000 0.627 247 A CB -1.614 17.393 19.000 0.013 0.000 0.818 247 A HN 0.145 nan 8.150 nan 0.000 0.445 248 L N -1.162 120.021 121.223 -0.067 0.000 2.240 248 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 248 L C 2.299 179.065 176.870 -0.173 0.000 1.106 248 L CA 0.104 54.889 54.840 -0.092 0.000 0.793 248 L CB -0.329 41.687 42.059 -0.072 0.000 0.927 248 L HN 0.270 nan 8.230 nan 0.000 0.446 249 L N 0.325 121.377 121.223 -0.284 0.000 2.093 249 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 249 L C 2.530 179.135 176.870 -0.443 0.000 1.085 249 L CA 1.696 56.221 54.840 -0.525 0.000 0.755 249 L CB -0.763 40.684 42.059 -1.019 0.000 0.904 249 L HN 0.193 nan 8.230 nan 0.000 0.435 250 K N -0.404 119.848 120.400 -0.247 0.000 2.026 250 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 250 K C 1.927 178.525 176.600 -0.002 0.000 1.048 250 K CA 1.516 57.811 56.287 0.014 0.000 0.929 250 K CB -0.015 32.538 32.500 0.088 0.000 0.713 250 K HN 0.347 nan 8.250 nan 0.000 0.439 251 E N 0.550 120.728 120.200 -0.037 0.000 2.118 251 E HA -0.192 4.157 4.350 -0.000 0.000 0.195 251 E C 2.078 178.657 176.600 -0.035 0.000 0.992 251 E CA 1.207 57.591 56.400 -0.027 0.000 0.804 251 E CB -0.041 29.639 29.700 -0.033 0.000 0.741 251 E HN 0.316 nan 8.360 nan 0.000 0.458 252 L N 0.237 121.420 121.223 -0.067 0.000 2.056 252 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 252 L C 2.488 179.342 176.870 -0.027 0.000 1.078 252 L CA 0.913 55.716 54.840 -0.062 0.000 0.749 252 L CB -0.334 41.663 42.059 -0.102 0.000 0.901 252 L HN 0.126 nan 8.230 nan 0.000 0.433 253 A N -0.480 122.337 122.820 -0.005 0.000 2.119 253 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 253 A C 1.961 179.569 177.584 0.039 0.000 1.153 253 A CA 1.133 53.197 52.037 0.046 0.000 0.692 253 A CB -0.253 18.831 19.000 0.140 0.000 0.799 253 A HN 0.480 nan 8.150 nan 0.000 0.458 254 E N 0.292 120.508 120.200 0.027 0.000 2.472 254 E HA 0.049 4.399 4.350 -0.000 0.000 0.196 254 E C 0.160 176.766 176.600 0.010 0.000 1.033 254 E CA 0.308 56.721 56.400 0.022 0.000 0.886 254 E CB 0.272 29.986 29.700 0.025 0.000 0.944 254 E HN 0.616 nan 8.360 nan 0.000 0.492 255 S N 1.104 116.806 115.700 0.003 0.000 2.508 255 S HA 0.312 4.782 4.470 -0.000 0.000 0.284 255 S C 0.009 174.609 174.600 0.000 0.000 1.192 255 S CA -0.918 57.282 58.200 -0.000 0.000 1.070 255 S CB 2.030 65.226 63.200 -0.007 0.000 1.004 255 S HN -0.111 nan 8.310 nan 0.000 0.493 256 E N 0.901 121.102 120.200 0.001 0.000 2.280 256 E HA 0.692 5.041 4.350 -0.000 0.000 0.264 256 E C 0.418 177.019 176.600 0.002 0.000 1.064 256 E CA -0.034 56.367 56.400 0.002 0.000 0.900 256 E CB 1.297 30.999 29.700 0.003 0.000 1.123 256 E HN 1.260 nan 8.360 nan 0.000 0.418 257 G N -0.149 108.652 108.800 0.003 0.000 3.069 257 G HA2 0.223 4.182 3.960 -0.000 0.000 0.686 257 G HA3 0.223 4.182 3.960 -0.000 0.000 0.686 257 G C -0.432 174.473 174.900 0.010 0.000 1.161 257 G CA -0.466 44.637 45.100 0.006 0.000 0.804 257 G HN 0.598 nan 8.290 nan 0.000 0.608 258 A N 1.778 124.607 122.820 0.015 0.000 2.313 258 A HA 0.898 5.217 4.320 -0.000 0.000 0.261 258 A C 0.921 178.533 177.584 0.047 0.000 1.090 258 A CA 0.252 52.306 52.037 0.028 0.000 0.807 258 A CB 0.386 19.404 19.000 0.030 0.000 1.055 258 A HN 2.171 nan 8.150 nan 0.000 0.492 259 I N -2.040 118.583 120.570 0.089 0.000 3.067 259 I HA 0.744 4.914 4.170 -0.000 0.000 0.312 259 I C -0.301 175.910 176.117 0.157 0.000 1.073 259 I CA -0.965 60.393 61.300 0.098 0.000 1.016 259 I CB 2.128 40.180 38.000 0.088 0.000 1.227 259 I HN 0.819 nan 8.210 nan 0.000 0.456 260 E N 2.446 122.670 120.200 0.040 0.000 2.202 260 E HA 0.407 4.757 4.350 -0.000 0.000 0.272 260 E C -0.830 175.581 176.600 -0.316 0.000 0.951 260 E CA -1.035 55.321 56.400 -0.074 0.000 0.813 260 E CB 1.995 31.657 29.700 -0.063 0.000 1.151 260 E HN 0.631 nan 8.360 nan 0.000 0.398 261 R N 1.499 121.583 120.500 -0.693 0.000 2.537 261 R HA 0.033 4.372 4.340 -0.000 0.000 0.280 261 R C 0.296 176.382 176.300 -0.356 0.000 1.058 261 R CA -0.000 55.621 56.100 -0.798 0.000 1.057 261 R CB 0.545 30.306 30.300 -0.900 0.000 0.973 261 R HN 0.540 nan 8.270 nan 0.000 0.438 262 K N 3.718 123.954 120.400 -0.272 0.000 2.344 262 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 262 K C 0.250 176.756 176.600 -0.156 0.000 1.132 262 K CA 0.525 56.710 56.287 -0.171 0.000 0.935 262 K CB 0.375 32.795 32.500 -0.133 0.000 1.089 262 K HN 0.511 nan 8.250 nan 0.000 0.496 263 L N 2.227 123.316 121.223 -0.223 0.000 2.264 263 L HA 0.263 4.602 4.340 -0.000 0.000 0.289 263 L C -0.449 176.323 176.870 -0.163 0.000 1.044 263 L CA -0.190 54.476 54.840 -0.291 0.000 0.807 263 L CB 1.451 43.102 42.059 -0.681 0.000 1.192 263 L HN -0.031 nan 8.230 nan 0.000 0.425 264 S N 1.938 117.682 115.700 0.074 0.000 2.565 264 S HA 0.494 4.964 4.470 -0.000 0.000 0.269 264 S C -1.803 173.009 174.600 0.352 0.000 1.153 264 S CA -0.617 57.720 58.200 0.228 0.000 0.835 264 S CB 2.112 65.358 63.200 0.075 0.000 1.122 264 S HN 0.404 nan 8.310 nan 0.000 0.462 265 Y N 1.756 122.173 120.300 0.196 0.000 2.322 265 Y HA 0.441 4.990 4.550 -0.000 0.000 0.324 265 Y C 0.772 176.703 175.900 0.052 0.000 1.027 265 Y CA -0.632 57.532 58.100 0.107 0.000 1.179 265 Y CB 1.311 39.806 38.460 0.058 0.000 1.136 265 Y HN 0.754 nan 8.280 nan 0.000 0.449 266 T N 0.737 114.970 114.554 -0.535 0.000 3.054 266 T HA 0.389 4.738 4.350 -0.000 0.000 0.255 266 T C 0.899 175.286 174.700 -0.521 0.000 1.035 266 T CA 0.285 62.148 62.100 -0.395 0.000 0.941 266 T CB 0.034 68.780 68.868 -0.202 0.000 1.026 266 T HN 0.704 nan 8.240 nan 0.000 0.533 267 G N 0.621 108.803 108.800 -1.030 0.000 2.508 267 G HA2 0.524 4.484 3.960 -0.000 0.000 0.278 267 G HA3 0.524 4.484 3.960 -0.000 0.000 0.278 267 G C -0.587 174.161 174.900 -0.254 0.000 1.389 267 G CA -0.729 44.027 45.100 -0.574 0.000 1.050 267 G HN 0.456 nan 8.290 nan 0.000 0.522 268 E N -1.609 118.570 120.200 -0.035 0.000 2.227 268 E HA 0.399 4.749 4.350 -0.000 0.000 0.268 268 E C -0.436 176.232 176.600 0.112 0.000 0.990 268 E CA -0.724 55.697 56.400 0.036 0.000 0.856 268 E CB 2.105 31.802 29.700 -0.005 0.000 1.159 268 E HN 0.116 nan 8.360 nan 0.000 0.401 269 V N 2.548 122.487 119.914 0.042 0.000 2.655 269 V HA 0.023 4.143 4.120 -0.000 0.000 0.300 269 V C 0.258 176.291 176.094 -0.101 0.000 1.044 269 V CA 0.386 62.656 62.300 -0.050 0.000 1.095 269 V CB 0.415 32.189 31.823 -0.081 0.000 0.952 269 V HN 0.556 nan 8.190 nan 0.000 0.485 270 K N 2.593 122.866 120.400 -0.212 0.000 2.211 270 K HA 0.769 5.089 4.320 -0.000 0.000 0.237 270 K C -0.055 176.469 176.600 -0.126 0.000 1.002 270 K CA -0.624 55.553 56.287 -0.183 0.000 0.885 270 K CB 1.483 33.816 32.500 -0.278 0.000 1.136 270 K HN 0.774 nan 8.250 nan 0.000 0.448 271 A N 1.506 124.301 122.820 -0.042 0.000 2.407 271 A HA 0.171 4.491 4.320 -0.000 0.000 0.248 271 A C -0.245 177.390 177.584 0.084 0.000 1.082 271 A CA -0.103 51.933 52.037 -0.002 0.000 0.785 271 A CB 0.141 19.146 19.000 0.007 0.000 1.020 271 A HN 0.638 nan 8.150 nan 0.000 0.489 272 R N 1.863 122.377 120.500 0.024 0.000 2.410 272 R HA 0.419 4.759 4.340 -0.000 0.000 0.288 272 R C -1.869 174.459 176.300 0.046 0.000 1.051 272 R CA -1.221 54.888 56.100 0.015 0.000 1.021 272 R CB 0.259 30.516 30.300 -0.072 0.000 1.032 272 R HN 0.710 nan 8.270 nan 0.000 0.481 273 P HA 0.200 nan 4.420 nan 0.000 0.289 273 P C -0.828 176.521 177.300 0.080 0.000 1.299 273 P CA -0.556 62.594 63.100 0.084 0.000 0.766 273 P CB 0.474 32.243 31.700 0.115 0.000 1.226 274 A N 0.323 123.191 122.820 0.079 0.000 2.366 274 A HA 0.237 4.556 4.320 -0.000 0.000 0.249 274 A C 0.558 178.195 177.584 0.089 0.000 1.084 274 A CA -0.413 51.667 52.037 0.073 0.000 0.794 274 A CB -0.162 18.877 19.000 0.064 0.000 1.034 274 A HN 0.456 nan 8.150 nan 0.000 0.491 275 R N 0.142 120.692 120.500 0.084 0.000 2.543 275 R HA 0.230 4.570 4.340 -0.000 0.000 0.277 275 R C -0.026 176.345 176.300 0.119 0.000 1.074 275 R CA -0.108 56.050 56.100 0.096 0.000 1.076 275 R CB 0.526 30.876 30.300 0.083 0.000 0.993 275 R HN 0.715 nan 8.270 nan 0.000 0.459 276 I N 1.971 122.630 120.570 0.149 0.000 2.575 276 I HA 0.012 4.182 4.170 -0.000 0.000 0.285 276 I C 0.641 176.891 176.117 0.222 0.000 1.085 276 I CA 0.157 61.566 61.300 0.181 0.000 1.403 276 I CB 1.021 39.156 38.000 0.224 0.000 1.409 276 I HN 0.728 nan 8.210 nan 0.000 0.557 277 T N 1.763 116.403 114.554 0.144 0.000 2.881 277 T HA 0.214 4.563 4.350 -0.000 0.000 0.278 277 T C 0.888 175.492 174.700 -0.162 0.000 0.982 277 T CA -0.478 61.669 62.100 0.079 0.000 0.989 277 T CB 1.480 70.365 68.868 0.028 0.000 1.058 277 T HN 0.775 nan 8.240 nan 0.000 0.529 278 E N 0.487 120.391 120.200 -0.493 0.000 2.085 278 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 278 E C 2.081 178.406 176.600 -0.458 0.000 0.994 278 E CA 1.567 57.280 56.400 -1.144 0.000 0.801 278 E CB -0.338 28.722 29.700 -1.066 0.000 0.743 278 E HN 0.666 nan 8.360 nan 0.000 0.453 279 S N 0.615 116.186 115.700 -0.215 0.000 2.368 279 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 279 S C 1.723 176.341 174.600 0.029 0.000 1.030 279 S CA 1.495 59.653 58.200 -0.070 0.000 0.999 279 S CB -0.265 62.908 63.200 -0.045 0.000 0.844 279 S HN 0.363 nan 8.310 nan 0.000 0.459 280 E N 0.199 120.422 120.200 0.040 0.000 2.106 280 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 280 E C 1.806 178.504 176.600 0.163 0.000 0.984 280 E CA 0.958 57.432 56.400 0.124 0.000 0.806 280 E CB -0.245 29.522 29.700 0.112 0.000 0.750 280 E HN 0.558 nan 8.360 nan 0.000 0.458 281 F N 1.791 121.721 119.950 -0.033 0.000 2.075 281 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 281 F C 1.938 177.756 175.800 0.029 0.000 1.113 281 F CA 1.393 59.395 58.000 0.003 0.000 1.218 281 F CB -0.200 38.752 39.000 -0.081 0.000 0.984 281 F HN -0.107 nan 8.300 nan 0.000 0.472 282 L N -0.550 120.669 121.223 -0.006 0.000 2.046 282 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 282 L C 2.574 179.408 176.870 -0.060 0.000 1.077 282 L CA 1.624 56.426 54.840 -0.063 0.000 0.747 282 L CB -1.080 41.001 42.059 0.037 0.000 0.896 282 L HN 0.522 nan 8.230 nan 0.000 0.432 283 W N 1.351 122.594 121.300 -0.097 0.000 2.354 283 W HA -0.236 4.424 4.660 0.000 0.000 0.315 283 W C 2.338 178.801 176.519 -0.093 0.000 1.206 283 W CA 1.748 59.047 57.345 -0.077 0.000 1.290 283 W CB -0.249 29.180 29.460 -0.052 0.000 1.152 283 W HN 0.267 nan 8.180 nan 0.000 0.489 284 Q N -1.031 118.703 119.800 -0.110 0.000 2.084 284 Q HA -0.291 4.049 4.340 -0.000 0.000 0.202 284 Q C 2.124 177.959 176.000 -0.275 0.000 0.978 284 Q CA 2.086 57.788 55.803 -0.168 0.000 0.844 284 Q CB -0.663 28.091 28.738 0.026 0.000 0.898 284 Q HN 0.427 nan 8.270 nan 0.000 0.426 285 H N 1.044 119.852 119.070 -0.437 0.000 2.353 285 H HA -0.022 4.534 4.556 -0.000 0.000 0.300 285 H C 1.471 176.581 175.328 -0.364 0.000 1.090 285 H CA 1.488 57.269 56.048 -0.445 0.000 1.327 285 H CB 0.101 29.443 29.762 -0.700 0.000 1.383 285 H HN 0.143 nan 8.280 nan 0.000 0.508 286 N N 0.303 118.757 118.700 -0.410 0.000 2.521 286 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 286 N C 1.018 176.224 175.510 -0.507 0.000 1.146 286 N CA 0.294 53.086 53.050 -0.430 0.000 0.893 286 N CB 0.164 38.472 38.487 -0.299 0.000 0.975 286 N HN 0.544 nan 8.380 nan 0.000 0.451 287 Q N 0.289 119.753 119.800 -0.560 0.000 2.432 287 Q HA -0.010 4.329 4.340 -0.000 0.000 0.205 287 Q C -0.130 175.658 176.000 -0.353 0.000 0.945 287 Q CA 0.529 56.036 55.803 -0.493 0.000 0.924 287 Q CB 0.109 28.570 28.738 -0.461 0.000 1.016 287 Q HN 0.224 nan 8.270 nan 0.000 0.503 288 D N 0.445 120.608 120.400 -0.396 0.000 2.443 288 D HA 0.140 4.779 4.640 -0.000 0.000 0.221 288 D C -1.929 174.096 176.300 -0.459 0.000 1.097 288 D CA -2.151 51.620 54.000 -0.382 0.000 0.865 288 D CB 1.654 42.229 40.800 -0.374 0.000 1.034 288 D HN -0.116 nan 8.370 nan 0.000 0.511 289 P HA -0.161 nan 4.420 nan 0.000 0.215 289 P C 1.666 178.547 177.300 -0.698 0.000 1.153 289 P CA 0.796 63.655 63.100 -0.403 0.000 0.853 289 P CB 0.127 31.700 31.700 -0.211 0.000 0.788 290 M N -0.098 118.764 119.600 -1.229 0.000 2.086 290 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 290 M C 1.920 177.632 176.300 -0.979 0.000 1.067 290 M CA 2.371 56.588 55.300 -1.805 0.000 1.116 290 M CB -1.286 30.314 32.600 -1.667 0.000 1.348 290 M HN -0.098 nan 8.290 nan 0.000 0.407 291 A N -0.275 122.143 122.820 -0.671 0.000 1.933 291 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 291 A C 2.228 179.539 177.584 -0.454 0.000 1.175 291 A CA 1.824 53.569 52.037 -0.486 0.000 0.628 291 A CB -1.069 17.701 19.000 -0.383 0.000 0.814 291 A HN 0.416 nan 8.150 nan 0.000 0.444 292 V N 0.579 120.199 119.914 -0.490 0.000 2.261 292 V HA -0.256 3.863 4.120 -0.000 0.000 0.246 292 V C 2.244 178.222 176.094 -0.193 0.000 1.047 292 V CA 2.397 64.529 62.300 -0.281 0.000 1.015 292 V CB -0.838 30.825 31.823 -0.266 0.000 0.642 292 V HN 0.503 nan 8.190 nan 0.000 0.446 293 D N -0.112 120.139 120.400 -0.249 0.000 2.078 293 D HA -0.129 4.511 4.640 -0.000 0.000 0.193 293 D C 2.286 178.447 176.300 -0.232 0.000 0.990 293 D CA 1.082 54.989 54.000 -0.155 0.000 0.827 293 D CB -0.317 40.477 40.800 -0.010 0.000 0.975 293 D HN 0.230 nan 8.370 nan 0.000 0.451 294 K N 0.318 120.435 120.400 -0.471 0.000 2.097 294 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 294 K C 2.108 178.358 176.600 -0.583 0.000 1.049 294 K CA 0.229 56.087 56.287 -0.715 0.000 0.933 294 K CB -0.654 30.948 32.500 -1.496 0.000 0.717 294 K HN 0.162 nan 8.250 nan 0.000 0.442 295 L N 1.099 122.095 121.223 -0.379 0.000 1.994 295 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 295 L C 2.193 179.064 176.870 0.002 0.000 1.071 295 L CA 2.145 56.986 54.840 0.001 0.000 0.745 295 L CB -0.969 41.195 42.059 0.175 0.000 0.892 295 L HN 0.131 nan 8.230 nan 0.000 0.431 296 A N -0.800 122.027 122.820 0.012 0.000 1.902 296 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 296 A C 2.347 179.933 177.584 0.003 0.000 1.181 296 A CA 1.853 53.926 52.037 0.059 0.000 0.623 296 A CB -0.820 18.211 19.000 0.052 0.000 0.818 296 A HN 0.662 nan 8.150 nan 0.000 0.443 297 E N -0.510 119.654 120.200 -0.059 0.000 2.051 297 E HA -0.122 4.227 4.350 -0.000 0.000 0.192 297 E C 2.096 178.628 176.600 -0.113 0.000 0.991 297 E CA 1.082 57.438 56.400 -0.072 0.000 0.799 297 E CB -0.471 29.176 29.700 -0.088 0.000 0.748 297 E HN 0.495 nan 8.360 nan 0.000 0.449 298 G N 1.332 110.037 108.800 -0.158 0.000 2.442 298 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 298 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 298 G C 1.600 176.304 174.900 -0.327 0.000 1.141 298 G CA 0.946 45.870 45.100 -0.294 0.000 0.763 298 G HN 0.270 nan 8.290 nan 0.000 0.554 299 I N -0.102 120.401 120.570 -0.112 0.000 2.252 299 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 299 I C 3.048 179.186 176.117 0.035 0.000 1.102 299 I CA 0.744 62.042 61.300 -0.003 0.000 1.385 299 I CB -0.204 37.810 38.000 0.023 0.000 1.064 299 I HN 0.090 nan 8.210 nan 0.000 0.414 300 R N 0.973 121.485 120.500 0.019 0.000 2.083 300 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 300 R C 2.328 178.649 176.300 0.035 0.000 1.137 300 R CA 1.448 57.571 56.100 0.038 0.000 0.951 300 R CB -0.299 30.015 30.300 0.023 0.000 0.851 300 R HN 0.358 nan 8.270 nan 0.000 0.434 301 K N -0.227 120.158 120.400 -0.024 0.000 2.026 301 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 301 K C 1.967 178.648 176.600 0.136 0.000 1.048 301 K CA 1.308 57.595 56.287 0.001 0.000 0.929 301 K CB -0.182 32.263 32.500 -0.091 0.000 0.713 301 K HN 0.050 nan 8.250 nan 0.000 0.439 302 F N 0.978 120.958 119.950 0.051 0.000 2.216 302 F HA -0.093 4.433 4.527 -0.000 0.000 0.300 302 F C 2.417 178.240 175.800 0.039 0.000 1.085 302 F CA 0.620 58.648 58.000 0.047 0.000 1.326 302 F CB -1.004 38.021 39.000 0.043 0.000 1.027 302 F HN 0.032 nan 8.300 nan 0.000 0.497 303 A N 0.121 123.075 122.820 0.224 0.000 1.929 303 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 303 A C 2.334 179.985 177.584 0.111 0.000 1.176 303 A CA 1.185 53.306 52.037 0.140 0.000 0.628 303 A CB -0.915 18.152 19.000 0.112 0.000 0.816 303 A HN 0.325 nan 8.150 nan 0.000 0.444 304 I N -0.076 120.559 120.570 0.108 0.000 2.252 304 I HA -0.214 3.955 4.170 -0.000 0.000 0.245 304 I C 1.626 177.797 176.117 0.089 0.000 1.102 304 I CA 1.368 62.718 61.300 0.085 0.000 1.385 304 I CB -0.379 37.664 38.000 0.072 0.000 1.064 304 I HN 0.237 nan 8.210 nan 0.000 0.414 305 D N 0.179 120.651 120.400 0.121 0.000 2.178 305 D HA -0.203 4.437 4.640 -0.000 0.000 0.202 305 D C 2.067 178.413 176.300 0.078 0.000 0.974 305 D CA 0.966 55.030 54.000 0.108 0.000 0.841 305 D CB -0.137 40.753 40.800 0.149 0.000 0.953 305 D HN 0.268 nan 8.370 nan 0.000 0.478 306 Q N 1.106 120.953 119.800 0.079 0.000 2.084 306 Q HA -0.136 4.203 4.340 -0.000 0.000 0.202 306 Q C 1.768 177.796 176.000 0.046 0.000 0.978 306 Q CA 1.453 57.287 55.803 0.051 0.000 0.844 306 Q CB -0.050 28.720 28.738 0.052 0.000 0.898 306 Q HN 0.275 nan 8.270 nan 0.000 0.426 307 E N -0.234 119.997 120.200 0.052 0.000 2.077 307 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 307 E C 1.911 178.535 176.600 0.040 0.000 0.989 307 E CA 1.188 57.615 56.400 0.044 0.000 0.800 307 E CB 0.012 29.739 29.700 0.046 0.000 0.746 307 E HN 0.282 nan 8.360 nan 0.000 0.452 308 K N 0.525 120.952 120.400 0.045 0.000 2.147 308 K HA -0.105 4.214 4.320 -0.000 0.000 0.205 308 K C 2.212 178.834 176.600 0.037 0.000 1.049 308 K CA 0.679 56.991 56.287 0.041 0.000 0.936 308 K CB -0.085 32.443 32.500 0.046 0.000 0.722 308 K HN 0.165 nan 8.250 nan 0.000 0.446 309 L N 1.322 122.568 121.223 0.037 0.000 2.056 309 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 309 L C 2.001 178.887 176.870 0.028 0.000 1.078 309 L CA 1.490 56.348 54.840 0.031 0.000 0.749 309 L CB -0.091 41.983 42.059 0.026 0.000 0.901 309 L HN 0.245 nan 8.230 nan 0.000 0.433 310 E N -0.493 119.724 120.200 0.028 0.000 2.110 310 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 310 E C 2.093 178.708 176.600 0.025 0.000 0.988 310 E CA 0.723 57.139 56.400 0.026 0.000 0.804 310 E CB 0.109 29.825 29.700 0.027 0.000 0.745 310 E HN 0.286 nan 8.360 nan 0.000 0.458 311 K N 0.803 121.219 120.400 0.027 0.000 1.985 311 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 311 K C 2.139 178.753 176.600 0.024 0.000 1.047 311 K CA 1.107 57.408 56.287 0.025 0.000 0.932 311 K CB -0.486 32.030 32.500 0.026 0.000 0.716 311 K HN 0.183 nan 8.250 nan 0.000 0.439 312 M N 0.590 120.205 119.600 0.026 0.000 2.082 312 M HA -0.215 4.264 4.480 -0.000 0.000 0.258 312 M C 1.730 178.045 176.300 0.025 0.000 1.069 312 M CA 1.613 56.928 55.300 0.026 0.000 1.102 312 M CB -0.011 32.607 32.600 0.029 0.000 1.336 312 M HN -0.008 nan 8.290 nan 0.000 0.404 313 I N 0.121 120.706 120.570 0.025 0.000 2.439 313 I HA -0.117 4.053 4.170 -0.000 0.000 0.251 313 I C 2.618 178.749 176.117 0.023 0.000 1.139 313 I CA 1.422 62.737 61.300 0.025 0.000 1.438 313 I CB -2.222 35.793 38.000 0.026 0.000 1.085 313 I HN 0.431 nan 8.210 nan 0.000 0.427 314 G N 0.984 109.797 108.800 0.022 0.000 2.422 314 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 314 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 314 G C 1.095 176.005 174.900 0.017 0.000 1.146 314 G CA 0.565 45.676 45.100 0.019 0.000 0.769 314 G HN 0.347 nan 8.290 nan 0.000 0.547 315 D N 0.109 120.520 120.400 0.018 0.000 2.363 315 D HA 0.060 4.699 4.640 -0.000 0.000 0.226 315 D C 1.988 178.298 176.300 0.016 0.000 1.020 315 D CA 0.284 54.294 54.000 0.016 0.000 0.892 315 D CB 0.334 41.144 40.800 0.017 0.000 0.900 315 D HN 0.353 nan 8.370 nan 0.000 0.531 316 L N -0.505 120.729 121.223 0.018 0.000 2.701 316 L HA 0.202 4.542 4.340 -0.000 0.000 0.238 316 L C 1.045 177.925 176.870 0.016 0.000 1.106 316 L CA 0.018 54.869 54.840 0.018 0.000 0.898 316 L CB 0.453 42.525 42.059 0.022 0.000 1.188 316 L HN -0.115 nan 8.230 nan 0.000 0.508 317 L N 0.000 121.232 121.223 0.015 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.847 54.840 0.012 0.000 0.813 317 L CB 0.000 42.066 42.059 0.011 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502