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 1cin_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.339 175.328 0.018 0.000 0.993 4 H CA 0.000 56.066 56.048 0.031 0.000 1.023 4 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 5 W N 1.659 122.994 121.300 0.059 0.000 2.160 5 W HA 0.463 5.134 4.660 0.018 0.000 0.352 5 W C -0.415 176.072 176.519 -0.053 0.000 1.288 5 W CA 0.507 57.849 57.345 -0.004 0.000 1.279 5 W CB -0.170 29.129 29.460 -0.269 0.000 1.181 5 W HN 0.731 nan 8.180 nan 0.000 0.593 6 G N 1.175 110.074 108.800 0.164 0.000 2.604 6 G HA2 0.385 4.332 3.960 -0.021 0.000 0.242 6 G HA3 0.385 4.332 3.960 -0.021 0.000 0.242 6 G C -1.720 173.071 174.900 -0.182 0.000 1.208 6 G CA -0.666 44.305 45.100 -0.215 0.000 0.912 6 G HN 0.469 nan 8.290 nan 0.000 0.502 7 Y N 0.612 120.858 120.300 -0.089 0.000 2.626 7 Y HA 0.442 4.971 4.550 -0.034 0.000 0.248 7 Y C 1.587 177.408 175.900 -0.131 0.000 1.147 7 Y CA -0.138 57.923 58.100 -0.066 0.000 1.219 7 Y CB 1.060 39.484 38.460 -0.060 0.000 1.279 7 Y HN 0.674 nan 8.280 nan 0.000 0.541 8 G N 0.128 108.906 108.800 -0.037 0.000 2.563 8 G HA2 0.156 4.103 3.960 -0.021 0.000 0.283 8 G HA3 0.156 4.103 3.960 -0.021 0.000 0.283 8 G C 0.695 175.550 174.900 -0.076 0.000 1.309 8 G CA -0.324 44.751 45.100 -0.040 0.000 1.022 8 G HN -0.009 nan 8.290 nan 0.000 0.501 9 K N -0.793 119.525 120.400 -0.136 0.000 2.074 9 K HA -0.084 4.223 4.320 -0.021 0.000 0.209 9 K C 2.044 178.427 176.600 -0.362 0.000 1.048 9 K CA 1.651 57.769 56.287 -0.282 0.000 0.926 9 K CB -0.406 31.809 32.500 -0.475 0.000 0.713 9 K HN 0.655 nan 8.250 nan 0.000 0.444 10 H N -1.142 117.887 119.070 -0.069 0.000 2.563 10 H HA 0.118 4.660 4.556 -0.024 0.000 0.264 10 H C 0.367 175.341 175.328 -0.590 0.000 0.957 10 H CA 0.766 56.658 56.048 -0.261 0.000 1.173 10 H CB 0.276 29.946 29.762 -0.154 0.000 1.420 10 H HN 0.285 nan 8.280 nan 0.000 0.551 11 N N -0.535 118.027 118.700 -0.231 0.000 2.167 11 N HA 0.090 4.817 4.740 -0.021 0.000 0.234 11 N C 0.596 176.178 175.510 0.120 0.000 1.312 11 N CA 0.200 53.190 53.050 -0.100 0.000 0.861 11 N CB -0.038 38.441 38.487 -0.012 0.000 1.217 11 N HN 0.144 nan 8.380 nan 0.000 0.504 12 G N 1.289 110.115 108.800 0.043 0.000 2.588 12 G HA2 0.333 4.280 3.960 -0.021 0.000 0.278 12 G HA3 0.333 4.280 3.960 -0.021 0.000 0.278 12 G C -1.543 172.998 174.900 -0.597 0.000 1.307 12 G CA -1.154 43.869 45.100 -0.128 0.000 1.016 12 G HN -0.094 nan 8.290 nan 0.000 0.503 13 P HA -0.138 nan 4.420 nan 0.000 0.216 13 P C 1.774 178.563 177.300 -0.852 0.000 1.150 13 P CA 1.585 63.643 63.100 -1.736 0.000 0.843 13 P CB 0.177 31.224 31.700 -1.087 0.000 0.787 14 E N -1.374 118.552 120.200 -0.457 0.000 2.338 14 E HA -0.201 4.136 4.350 -0.021 0.000 0.197 14 E C 1.297 177.810 176.600 -0.145 0.000 1.007 14 E CA 1.360 57.609 56.400 -0.251 0.000 0.849 14 E CB -1.253 28.291 29.700 -0.260 0.000 0.774 14 E HN 0.483 nan 8.360 nan 0.000 0.506 15 H N -1.478 117.544 119.070 -0.081 0.000 2.592 15 H HA 0.061 4.606 4.556 -0.020 0.000 0.265 15 H C 0.922 176.309 175.328 0.099 0.000 0.955 15 H CA 0.118 56.174 56.048 0.012 0.000 1.175 15 H CB 0.063 29.843 29.762 0.030 0.000 1.433 15 H HN 0.192 nan 8.280 nan 0.000 0.537 16 W N 1.837 123.217 121.300 0.133 0.000 2.392 16 W HA -0.121 4.525 4.660 -0.022 0.000 0.279 16 W C 2.340 178.934 176.519 0.126 0.000 1.225 16 W CA 1.246 58.668 57.345 0.128 0.000 1.233 16 W CB -1.069 28.424 29.460 0.055 0.000 1.122 16 W HN 0.578 nan 8.180 nan 0.000 0.561 17 H N -0.938 118.297 119.070 0.275 0.000 2.422 17 H HA -0.052 4.492 4.556 -0.021 0.000 0.298 17 H C 1.879 177.264 175.328 0.095 0.000 1.098 17 H CA 1.831 57.976 56.048 0.161 0.000 1.315 17 H CB -0.684 29.129 29.762 0.086 0.000 1.382 17 H HN 0.012 nan 8.280 nan 0.000 0.523 18 K N 0.097 120.240 120.400 -0.429 0.000 2.097 18 K HA -0.123 4.185 4.320 -0.021 0.000 0.206 18 K C 1.204 177.686 176.600 -0.196 0.000 1.049 18 K CA 1.638 57.744 56.287 -0.302 0.000 0.933 18 K CB 0.114 32.432 32.500 -0.302 0.000 0.717 18 K HN 0.491 nan 8.250 nan 0.000 0.442 19 D N -0.978 119.280 120.400 -0.237 0.000 2.355 19 D HA 0.031 4.658 4.640 -0.021 0.000 0.206 19 D C -0.280 175.498 176.300 -0.870 0.000 1.010 19 D CA 0.611 54.279 54.000 -0.552 0.000 0.875 19 D CB 0.489 40.853 40.800 -0.726 0.000 0.966 19 D HN 0.033 nan 8.370 nan 0.000 0.512 20 F N 1.391 121.320 119.950 -0.035 0.000 2.564 20 F HA 0.274 4.787 4.527 -0.023 0.000 0.361 20 F C -1.678 174.136 175.800 0.023 0.000 1.161 20 F CA -2.016 55.961 58.000 -0.038 0.000 1.198 20 F CB 1.710 40.643 39.000 -0.111 0.000 1.424 20 F HN -0.226 nan 8.300 nan 0.000 0.517 21 P HA -0.189 nan 4.420 nan 0.000 0.223 21 P C 1.843 179.216 177.300 0.121 0.000 1.144 21 P CA 1.247 64.414 63.100 0.112 0.000 0.783 21 P CB 0.620 32.355 31.700 0.058 0.000 0.771 22 I N -0.561 120.082 120.570 0.123 0.000 2.916 22 I HA -0.172 3.985 4.170 -0.021 0.000 0.267 22 I C 2.013 178.198 176.117 0.113 0.000 1.263 22 I CA 0.511 61.871 61.300 0.100 0.000 1.471 22 I CB -0.212 37.838 38.000 0.084 0.000 1.089 22 I HN -0.117 nan 8.210 nan 0.000 0.468 23 A N 0.642 123.559 122.820 0.161 0.000 2.032 23 A HA -0.205 4.103 4.320 -0.021 0.000 0.221 23 A C 1.825 179.478 177.584 0.116 0.000 1.165 23 A CA 1.441 53.583 52.037 0.175 0.000 0.645 23 A CB -0.248 18.915 19.000 0.272 0.000 0.807 23 A HN 0.334 nan 8.150 nan 0.000 0.453 24 K N 0.241 120.694 120.400 0.088 0.000 2.493 24 K HA 0.195 4.502 4.320 -0.021 0.000 0.207 24 K C 0.900 177.524 176.600 0.040 0.000 1.033 24 K CA 0.465 56.775 56.287 0.039 0.000 1.161 24 K CB -0.204 32.301 32.500 0.008 0.000 0.873 24 K HN 0.363 nan 8.250 nan 0.000 0.491 25 G N 1.074 109.907 108.800 0.056 0.000 2.525 25 G HA2 0.008 3.955 3.960 -0.021 0.000 0.276 25 G HA3 0.008 3.955 3.960 -0.021 0.000 0.276 25 G C 0.656 175.585 174.900 0.049 0.000 1.388 25 G CA -0.272 44.859 45.100 0.051 0.000 1.050 25 G HN 0.019 nan 8.290 nan 0.000 0.520 26 E N -0.412 119.819 120.200 0.051 0.000 2.250 26 E HA -0.021 4.316 4.350 -0.021 0.000 0.192 26 E C 1.330 177.975 176.600 0.074 0.000 0.986 26 E CA 0.459 56.890 56.400 0.053 0.000 0.849 26 E CB 0.228 29.956 29.700 0.046 0.000 0.797 26 E HN 0.622 nan 8.360 nan 0.000 0.482 27 R N 1.017 121.572 120.500 0.093 0.000 2.886 27 R HA 0.304 4.631 4.340 -0.021 0.000 0.306 27 R C -0.054 176.343 176.300 0.161 0.000 1.300 27 R CA -0.377 55.804 56.100 0.136 0.000 1.441 27 R CB 0.453 30.836 30.300 0.138 0.000 1.328 27 R HN -0.206 nan 8.270 nan 0.000 0.629 28 Q N 0.947 120.828 119.800 0.135 0.000 2.259 28 Q HA 0.364 4.691 4.340 -0.021 0.000 0.246 28 Q C -0.374 175.719 176.000 0.155 0.000 0.920 28 Q CA -0.087 55.797 55.803 0.136 0.000 0.895 28 Q CB 2.099 30.894 28.738 0.095 0.000 1.220 28 Q HN 0.335 nan 8.270 nan 0.000 0.439 29 S N 2.244 118.034 115.700 0.150 0.000 2.648 29 S HA 0.650 5.107 4.470 -0.021 0.000 0.305 29 S C -2.328 172.245 174.600 -0.044 0.000 1.094 29 S CA -1.158 57.074 58.200 0.054 0.000 0.983 29 S CB 1.931 65.162 63.200 0.051 0.000 1.101 29 S HN 0.460 nan 8.310 nan 0.000 0.514 30 P HA 0.445 nan 4.420 nan 0.000 0.277 30 P C -0.976 176.121 177.300 -0.337 0.000 1.271 30 P CA -0.413 62.329 63.100 -0.597 0.000 0.795 30 P CB 0.631 31.820 31.700 -0.852 0.000 1.101 31 V N -3.778 115.925 119.914 -0.352 0.000 3.102 31 V HA 0.537 4.644 4.120 -0.021 0.000 0.312 31 V C -0.603 175.388 176.094 -0.172 0.000 1.135 31 V CA -1.143 61.011 62.300 -0.243 0.000 1.022 31 V CB 1.468 33.063 31.823 -0.380 0.000 1.056 31 V HN 0.429 nan 8.190 nan 0.000 0.436 32 D N 1.141 121.455 120.400 -0.143 0.000 2.351 32 D HA 0.371 4.998 4.640 -0.021 0.000 0.251 32 D C -0.256 175.938 176.300 -0.177 0.000 1.137 32 D CA -0.069 53.860 54.000 -0.118 0.000 0.879 32 D CB 0.794 41.536 40.800 -0.097 0.000 1.181 32 D HN 0.628 nan 8.370 nan 0.000 0.448 33 I N 3.536 123.979 120.570 -0.212 0.000 2.291 33 I HA 0.098 4.255 4.170 -0.021 0.000 0.292 33 I C 0.197 176.124 176.117 -0.315 0.000 1.064 33 I CA -0.470 60.612 61.300 -0.364 0.000 1.269 33 I CB 0.793 38.406 38.000 -0.644 0.000 1.418 33 I HN 0.366 nan 8.210 nan 0.000 0.485 34 D N 5.608 125.873 120.400 -0.225 0.000 2.365 34 D HA 0.029 4.656 4.640 -0.021 0.000 0.237 34 D C 1.425 177.638 176.300 -0.145 0.000 1.190 34 D CA -0.215 53.706 54.000 -0.132 0.000 0.867 34 D CB 1.316 42.076 40.800 -0.066 0.000 1.050 34 D HN 0.665 nan 8.370 nan 0.000 0.491 35 T N 1.351 115.809 114.554 -0.160 0.000 2.881 35 T HA -0.190 4.148 4.350 -0.021 0.000 0.270 35 T C 1.400 175.965 174.700 -0.225 0.000 1.068 35 T CA 1.042 63.050 62.100 -0.153 0.000 1.131 35 T CB -0.237 68.543 68.868 -0.146 0.000 0.871 35 T HN 0.493 nan 8.240 nan 0.000 0.479 36 H N 0.447 119.530 119.070 0.023 0.000 2.548 36 H HA 0.223 4.766 4.556 -0.021 0.000 0.265 36 H C 1.320 176.653 175.328 0.008 0.000 0.969 36 H CA 1.063 57.123 56.048 0.020 0.000 1.155 36 H CB 0.284 30.053 29.762 0.011 0.000 1.394 36 H HN 0.466 nan 8.280 nan 0.000 0.570 37 T N -0.540 114.054 114.554 0.066 0.000 2.975 37 T HA 0.281 4.618 4.350 -0.021 0.000 0.257 37 T C 1.016 175.727 174.700 0.018 0.000 1.003 37 T CA -0.015 62.108 62.100 0.038 0.000 0.932 37 T CB 0.506 69.385 68.868 0.018 0.000 1.087 37 T HN 0.273 nan 8.240 nan 0.000 0.512 38 A N 1.993 124.818 122.820 0.008 0.000 2.440 38 A HA 0.466 4.773 4.320 -0.021 0.000 0.251 38 A C 0.229 177.842 177.584 0.048 0.000 1.089 38 A CA -0.108 51.949 52.037 0.034 0.000 0.779 38 A CB 0.231 19.279 19.000 0.079 0.000 1.022 38 A HN 0.253 nan 8.150 nan 0.000 0.492 39 K N 2.021 122.450 120.400 0.049 0.000 2.211 39 K HA 0.266 4.574 4.320 -0.021 0.000 0.275 39 K C -1.072 175.543 176.600 0.024 0.000 1.024 39 K CA -0.518 55.791 56.287 0.037 0.000 0.887 39 K CB 0.588 33.100 32.500 0.020 0.000 1.084 39 K HN 0.687 nan 8.250 nan 0.000 0.463 40 Y N 3.510 123.755 120.300 -0.091 0.000 2.544 40 Y HA 0.020 4.557 4.550 -0.022 0.000 0.330 40 Y C -0.547 175.305 175.900 -0.079 0.000 1.136 40 Y CA -0.011 58.006 58.100 -0.138 0.000 1.417 40 Y CB 0.495 38.872 38.460 -0.140 0.000 1.229 40 Y HN 0.522 nan 8.280 nan 0.000 0.532 41 D N 8.997 128.946 120.400 -0.752 0.000 2.440 41 D HA 0.287 4.914 4.640 -0.021 0.000 0.239 41 D C -2.027 173.774 176.300 -0.831 0.000 1.084 41 D CA -2.477 51.158 54.000 -0.608 0.000 0.843 41 D CB 1.796 42.442 40.800 -0.257 0.000 1.097 41 D HN 0.386 nan 8.370 nan 0.000 0.531 42 P HA -0.081 nan 4.420 nan 0.000 0.226 42 P C 0.744 177.931 177.300 -0.187 0.000 1.153 42 P CA 0.512 63.352 63.100 -0.434 0.000 0.777 42 P CB 0.259 31.840 31.700 -0.199 0.000 0.794 43 S N -1.635 113.970 115.700 -0.159 0.000 2.593 43 S HA 0.103 4.560 4.470 -0.021 0.000 0.217 43 S C 0.773 175.346 174.600 -0.046 0.000 0.966 43 S CA -0.384 57.771 58.200 -0.075 0.000 0.914 43 S CB -0.774 62.392 63.200 -0.057 0.000 0.776 43 S HN -0.057 nan 8.310 nan 0.000 0.523 44 L N 3.081 124.265 121.223 -0.064 0.000 2.361 44 L HA 0.361 4.688 4.340 -0.021 0.000 0.278 44 L C 0.186 177.083 176.870 0.044 0.000 1.113 44 L CA 0.153 54.999 54.840 0.010 0.000 0.849 44 L CB 0.320 42.375 42.059 -0.008 0.000 1.155 44 L HN 0.134 nan 8.230 nan 0.000 0.452 45 K N 6.268 126.709 120.400 0.069 0.000 2.168 45 K HA 0.297 4.604 4.320 -0.021 0.000 0.258 45 K C -2.141 174.531 176.600 0.119 0.000 1.010 45 K CA -1.453 54.872 56.287 0.064 0.000 0.929 45 K CB 0.197 32.716 32.500 0.031 0.000 0.998 45 K HN 0.461 nan 8.250 nan 0.000 0.479 46 P HA -0.035 nan 4.420 nan 0.000 0.267 46 P C -0.475 176.860 177.300 0.058 0.000 1.200 46 P CA 0.176 63.340 63.100 0.107 0.000 0.772 46 P CB 0.486 32.215 31.700 0.048 0.000 0.855 47 L N 1.280 122.530 121.223 0.046 0.000 2.439 47 L HA 0.205 4.532 4.340 -0.021 0.000 0.269 47 L C 1.114 177.917 176.870 -0.111 0.000 1.179 47 L CA 0.272 55.047 54.840 -0.109 0.000 0.828 47 L CB 0.492 42.435 42.059 -0.193 0.000 1.106 47 L HN 0.415 nan 8.230 nan 0.000 0.467 48 S N 2.100 117.709 115.700 -0.151 0.000 2.733 48 S HA 0.491 4.948 4.470 -0.021 0.000 0.307 48 S C -0.802 173.673 174.600 -0.208 0.000 1.127 48 S CA -0.609 57.505 58.200 -0.143 0.000 1.097 48 S CB 0.959 64.097 63.200 -0.103 0.000 1.003 48 S HN 0.263 nan 8.310 nan 0.000 0.477 49 V N 5.092 124.848 119.914 -0.264 0.000 2.347 49 V HA 0.466 4.573 4.120 -0.021 0.000 0.280 49 V C -0.181 175.693 176.094 -0.367 0.000 1.021 49 V CA -0.500 61.531 62.300 -0.448 0.000 0.847 49 V CB 1.485 32.967 31.823 -0.570 0.000 0.990 49 V HN 0.887 nan 8.190 nan 0.000 0.444 50 S N 5.472 121.022 115.700 -0.249 0.000 2.516 50 S HA 0.448 4.905 4.470 -0.021 0.000 0.268 50 S C -0.348 174.312 174.600 0.100 0.000 1.251 50 S CA -0.396 57.758 58.200 -0.077 0.000 1.153 50 S CB 0.186 63.372 63.200 -0.023 0.000 1.009 50 S HN 0.645 nan 8.310 nan 0.000 0.479 51 Y N 1.827 122.117 120.300 -0.017 0.000 2.636 51 Y HA 0.137 4.675 4.550 -0.019 0.000 0.260 51 Y C 1.772 177.676 175.900 0.007 0.000 1.177 51 Y CA -1.545 56.550 58.100 -0.009 0.000 1.209 51 Y CB -0.210 38.240 38.460 -0.016 0.000 1.166 51 Y HN 0.615 nan 8.280 nan 0.000 0.531 52 D N -0.829 119.654 120.400 0.138 0.000 2.224 52 D HA -0.140 4.487 4.640 -0.021 0.000 0.205 52 D C 0.831 177.177 176.300 0.076 0.000 0.965 52 D CA 0.992 55.042 54.000 0.083 0.000 0.852 52 D CB 0.186 41.013 40.800 0.045 0.000 0.947 52 D HN 0.196 nan 8.370 nan 0.000 0.494 53 Q N 0.538 120.388 119.800 0.083 0.000 2.222 53 Q HA 0.341 4.668 4.340 -0.021 0.000 0.206 53 Q C 0.277 176.334 176.000 0.095 0.000 0.877 53 Q CA -0.228 55.619 55.803 0.073 0.000 0.958 53 Q CB 0.577 29.350 28.738 0.058 0.000 1.075 53 Q HN 0.361 nan 8.270 nan 0.000 0.483 54 A N 0.936 123.828 122.820 0.120 0.000 2.520 54 A HA 0.242 4.549 4.320 -0.021 0.000 0.235 54 A C 0.064 177.775 177.584 0.211 0.000 1.065 54 A CA 0.513 52.653 52.037 0.171 0.000 0.764 54 A CB 0.290 19.397 19.000 0.179 0.000 1.002 54 A HN 0.116 nan 8.150 nan 0.000 0.502 55 T N 2.246 116.967 114.554 0.278 0.000 2.963 55 T HA 0.442 4.779 4.350 -0.021 0.000 0.328 55 T C 0.099 174.839 174.700 0.067 0.000 1.048 55 T CA -0.050 62.142 62.100 0.152 0.000 1.033 55 T CB 0.524 69.452 68.868 0.099 0.000 1.010 55 T HN 0.961 nan 8.240 nan 0.000 0.469 56 S N 3.189 118.810 115.700 -0.131 0.000 2.601 56 S HA 0.579 5.036 4.470 -0.021 0.000 0.271 56 S C 0.788 175.237 174.600 -0.250 0.000 1.305 56 S CA -0.797 57.074 58.200 -0.549 0.000 1.022 56 S CB 0.976 63.880 63.200 -0.493 0.000 0.940 56 S HN 0.578 nan 8.310 nan 0.000 0.525 57 L N 0.415 121.492 121.223 -0.243 0.000 2.638 57 L HA 0.462 4.789 4.340 -0.021 0.000 0.195 57 L C 1.201 178.042 176.870 -0.048 0.000 1.065 57 L CA 0.003 54.779 54.840 -0.106 0.000 0.859 57 L CB 0.156 42.168 42.059 -0.078 0.000 1.269 57 L HN 0.561 nan 8.230 nan 0.000 0.484 58 R N -0.185 120.275 120.500 -0.066 0.000 2.774 58 R HA 0.601 4.928 4.340 -0.021 0.000 0.272 58 R C -1.677 174.560 176.300 -0.105 0.000 1.000 58 R CA -0.648 55.428 56.100 -0.041 0.000 0.906 58 R CB 3.392 33.653 30.300 -0.066 0.000 1.227 58 R HN -0.062 nan 8.270 nan 0.000 0.468 59 I N 2.073 122.547 120.570 -0.160 0.000 2.545 59 I HA 0.481 4.638 4.170 -0.021 0.000 0.292 59 I C -1.785 174.226 176.117 -0.177 0.000 1.040 59 I CA -1.035 60.094 61.300 -0.284 0.000 1.068 59 I CB 1.912 39.536 38.000 -0.627 0.000 1.251 59 I HN 0.478 nan 8.210 nan 0.000 0.424 60 L N 7.722 128.871 121.223 -0.122 0.000 2.431 60 L HA 0.546 4.873 4.340 -0.021 0.000 0.266 60 L C -1.500 175.344 176.870 -0.045 0.000 0.978 60 L CA -0.294 54.495 54.840 -0.086 0.000 0.822 60 L CB 1.833 43.842 42.059 -0.082 0.000 1.310 60 L HN 0.631 nan 8.230 nan 0.000 0.409 61 N N 2.684 121.356 118.700 -0.047 0.000 2.426 61 N HA 0.209 4.936 4.740 -0.021 0.000 0.257 61 N C -0.349 175.119 175.510 -0.070 0.000 1.002 61 N CA -0.191 52.847 53.050 -0.019 0.000 0.942 61 N CB 0.939 39.416 38.487 -0.017 0.000 1.112 61 N HN 0.798 nan 8.380 nan 0.000 0.499 62 N N 2.936 121.549 118.700 -0.146 0.000 2.235 62 N HA 0.178 4.905 4.740 -0.021 0.000 0.209 62 N C 1.002 176.370 175.510 -0.236 0.000 1.122 62 N CA 0.212 53.131 53.050 -0.220 0.000 0.845 62 N CB 0.143 38.432 38.487 -0.331 0.000 1.004 62 N HN 0.685 nan 8.380 nan 0.000 0.499 63 G N 0.719 109.453 108.800 -0.110 0.000 2.225 63 G HA2 -0.331 3.616 3.960 -0.021 0.000 0.254 63 G HA3 -0.331 3.616 3.960 -0.021 0.000 0.254 63 G C 0.601 175.608 174.900 0.178 0.000 0.988 63 G CA 0.600 45.714 45.100 0.023 0.000 0.625 63 G HN 0.741 nan 8.290 nan 0.000 0.527 64 H N -1.384 117.780 119.070 0.158 0.000 3.535 64 H HA 0.708 5.268 4.556 0.006 0.000 0.260 64 H C 0.662 176.105 175.328 0.192 0.000 1.173 64 H CA 0.844 57.067 56.048 0.291 0.000 1.168 64 H CB 0.264 30.152 29.762 0.210 0.000 1.568 64 H HN 1.500 nan 8.280 nan 0.000 0.602 65 A N 1.123 123.940 122.820 -0.005 0.000 2.438 65 A HA 0.473 4.780 4.320 -0.021 0.000 0.301 65 A C -2.022 175.585 177.584 0.038 0.000 1.101 65 A CA -0.700 51.347 52.037 0.016 0.000 0.621 65 A CB 0.387 19.357 19.000 -0.050 0.000 1.350 65 A HN 0.225 nan 8.150 nan 0.000 0.496 66 F N -0.069 119.933 119.950 0.087 0.000 2.508 66 F HA 0.782 5.283 4.527 -0.043 0.000 0.325 66 F C -0.449 175.330 175.800 -0.035 0.000 1.090 66 F CA -0.949 57.022 58.000 -0.048 0.000 0.945 66 F CB 1.302 40.226 39.000 -0.127 0.000 1.156 66 F HN 0.505 nan 8.300 nan 0.000 0.463 67 N N 1.524 120.230 118.700 0.009 0.000 2.362 67 N HA 0.585 5.312 4.740 -0.021 0.000 0.298 67 N C -1.639 173.768 175.510 -0.170 0.000 1.048 67 N CA -1.042 51.964 53.050 -0.075 0.000 0.858 67 N CB 2.644 41.087 38.487 -0.073 0.000 1.218 67 N HN 0.432 nan 8.380 nan 0.000 0.488 68 V N 2.126 121.800 119.914 -0.401 0.000 2.383 68 V HA 0.192 4.299 4.120 -0.021 0.000 0.275 68 V C -0.006 175.874 176.094 -0.357 0.000 1.036 68 V CA -0.374 61.599 62.300 -0.545 0.000 0.889 68 V CB 0.842 32.019 31.823 -1.077 0.000 0.985 68 V HN 0.670 nan 8.190 nan 0.000 0.459 69 E N 3.875 123.914 120.200 -0.269 0.000 2.222 69 E HA 0.643 4.980 4.350 -0.021 0.000 0.272 69 E C -1.396 175.058 176.600 -0.243 0.000 0.982 69 E CA -0.417 55.915 56.400 -0.113 0.000 0.842 69 E CB 1.878 31.526 29.700 -0.086 0.000 1.144 69 E HN 0.490 nan 8.360 nan 0.000 0.397 70 F N 0.461 120.395 119.950 -0.026 0.000 2.561 70 F HA 0.178 4.692 4.527 -0.022 0.000 0.321 70 F C 0.163 175.979 175.800 0.027 0.000 1.065 70 F CA -1.077 56.928 58.000 0.009 0.000 0.934 70 F CB 1.370 40.370 39.000 0.001 0.000 1.215 70 F HN 0.285 nan 8.300 nan 0.000 0.471 71 D N 1.862 122.380 120.400 0.197 0.000 2.346 71 D HA 0.063 4.690 4.640 -0.021 0.000 0.260 71 D C -0.098 176.310 176.300 0.180 0.000 1.252 71 D CA 0.066 54.154 54.000 0.147 0.000 0.895 71 D CB 0.427 41.289 40.800 0.103 0.000 1.097 71 D HN 0.549 nan 8.370 nan 0.000 0.489 72 D N 1.091 121.611 120.400 0.199 0.000 2.643 72 D HA -0.038 4.589 4.640 -0.021 0.000 0.244 72 D C 0.501 176.953 176.300 0.252 0.000 1.257 72 D CA -0.287 53.855 54.000 0.236 0.000 0.831 72 D CB -0.377 40.658 40.800 0.391 0.000 1.043 72 D HN 0.165 nan 8.370 nan 0.000 0.488 73 S N -1.235 114.570 115.700 0.175 0.000 2.593 73 S HA 0.134 4.591 4.470 -0.021 0.000 0.217 73 S C 0.616 175.288 174.600 0.119 0.000 0.966 73 S CA -0.203 58.093 58.200 0.159 0.000 0.914 73 S CB 0.064 63.331 63.200 0.112 0.000 0.776 73 S HN 0.286 nan 8.310 nan 0.000 0.523 74 Q N 0.101 119.957 119.800 0.093 0.000 2.522 74 Q HA 0.266 4.593 4.340 -0.021 0.000 0.285 74 Q C -2.034 173.983 176.000 0.027 0.000 0.982 74 Q CA -0.855 54.980 55.803 0.053 0.000 0.805 74 Q CB 1.255 30.021 28.738 0.047 0.000 1.457 74 Q HN 0.034 nan 8.270 nan 0.000 0.394 75 D N 2.062 122.462 120.400 -0.001 0.000 2.482 75 D HA 0.027 4.654 4.640 -0.021 0.000 0.244 75 D C 0.238 176.546 176.300 0.013 0.000 1.242 75 D CA 0.679 54.668 54.000 -0.019 0.000 1.097 75 D CB 0.401 41.182 40.800 -0.032 0.000 1.109 75 D HN 0.285 nan 8.370 nan 0.000 0.510 76 K N 0.452 120.870 120.400 0.031 0.000 2.190 76 K HA 0.244 4.551 4.320 -0.021 0.000 0.202 76 K C 0.568 177.211 176.600 0.073 0.000 1.045 76 K CA 0.254 56.574 56.287 0.055 0.000 0.976 76 K CB 0.639 33.184 32.500 0.075 0.000 0.849 76 K HN 0.179 nan 8.250 nan 0.000 0.468 77 A N 2.031 124.890 122.820 0.066 0.000 2.323 77 A HA 0.498 4.805 4.320 -0.021 0.000 0.305 77 A C -0.503 177.180 177.584 0.164 0.000 1.275 77 A CA -0.651 51.462 52.037 0.127 0.000 0.804 77 A CB 0.641 19.574 19.000 -0.111 0.000 1.152 77 A HN 0.047 nan 8.150 nan 0.000 0.487 78 V N 0.499 120.535 119.914 0.205 0.000 3.074 78 V HA 0.919 5.026 4.120 -0.021 0.000 0.314 78 V C -1.011 175.141 176.094 0.096 0.000 1.117 78 V CA -1.052 61.332 62.300 0.140 0.000 1.014 78 V CB 1.761 33.599 31.823 0.024 0.000 1.057 78 V HN 0.992 nan 8.190 nan 0.000 0.438 79 L N 2.921 124.150 121.223 0.010 0.000 2.381 79 L HA 0.864 5.191 4.340 -0.021 0.000 0.274 79 L C -0.369 176.416 176.870 -0.142 0.000 0.988 79 L CA -0.047 54.681 54.840 -0.187 0.000 0.824 79 L CB 1.452 43.206 42.059 -0.507 0.000 1.263 79 L HN 1.097 nan 8.230 nan 0.000 0.410 80 K N 3.135 123.443 120.400 -0.153 0.000 2.466 80 K HA 0.931 5.238 4.320 -0.021 0.000 0.277 80 K C -0.059 176.461 176.600 -0.134 0.000 1.039 80 K CA -0.559 55.666 56.287 -0.102 0.000 0.904 80 K CB 1.033 33.503 32.500 -0.049 0.000 1.506 80 K HN 0.976 nan 8.250 nan 0.000 0.441 81 G N -0.493 108.251 108.800 -0.093 0.000 2.553 81 G HA2 0.129 4.076 3.960 -0.021 0.000 0.242 81 G HA3 0.129 4.076 3.960 -0.021 0.000 0.242 81 G C 0.583 175.412 174.900 -0.118 0.000 1.277 81 G CA 0.598 45.649 45.100 -0.082 0.000 0.910 81 G HN 1.761 nan 8.290 nan 0.000 0.576 82 G N -0.697 108.053 108.800 -0.083 0.000 2.574 82 G HA2 -0.036 3.912 3.960 -0.021 0.000 0.286 82 G HA3 -0.036 3.912 3.960 -0.021 0.000 0.286 82 G C -0.349 174.541 174.900 -0.016 0.000 1.212 82 G CA 1.654 46.699 45.100 -0.093 0.000 0.979 82 G HN 1.605 nan 8.290 nan 0.000 0.557 83 P HA 0.217 nan 4.420 nan 0.000 0.249 83 P C 0.679 177.947 177.300 -0.053 0.000 1.229 83 P CA 0.360 63.452 63.100 -0.014 0.000 0.788 83 P CB -0.041 31.669 31.700 0.017 0.000 1.072 84 L N 0.491 121.651 121.223 -0.105 0.000 2.375 84 L HA 0.368 4.695 4.340 -0.021 0.000 0.271 84 L C 0.342 177.225 176.870 0.021 0.000 1.107 84 L CA -0.405 54.390 54.840 -0.076 0.000 0.806 84 L CB 0.495 42.427 42.059 -0.213 0.000 1.146 84 L HN -0.220 nan 8.230 nan 0.000 0.447 85 D N 2.024 122.485 120.400 0.101 0.000 2.408 85 D HA 0.573 5.200 4.640 -0.021 0.000 0.243 85 D C 0.285 176.642 176.300 0.096 0.000 1.075 85 D CA 0.217 54.257 54.000 0.067 0.000 0.832 85 D CB 2.013 42.839 40.800 0.044 0.000 1.162 85 D HN 0.772 nan 8.370 nan 0.000 0.515 86 G N 1.713 110.536 108.800 0.039 0.000 2.655 86 G HA2 -0.129 3.818 3.960 -0.021 0.000 0.680 86 G HA3 -0.129 3.818 3.960 -0.021 0.000 0.680 86 G C -0.624 174.305 174.900 0.048 0.000 1.302 86 G CA -0.935 44.155 45.100 -0.017 0.000 0.872 86 G HN 0.428 nan 8.290 nan 0.000 0.540 87 T N 0.857 115.378 114.554 -0.055 0.000 2.794 87 T HA 0.621 4.958 4.350 -0.021 0.000 0.280 87 T C -0.990 173.651 174.700 -0.098 0.000 0.987 87 T CA 0.035 62.118 62.100 -0.027 0.000 0.993 87 T CB 1.130 69.944 68.868 -0.090 0.000 0.939 87 T HN 0.486 nan 8.240 nan 0.000 0.449 88 Y N 1.720 121.920 120.300 -0.167 0.000 2.341 88 Y HA 0.474 5.011 4.550 -0.023 0.000 0.338 88 Y C 0.824 176.617 175.900 -0.178 0.000 0.965 88 Y CA -1.082 56.911 58.100 -0.179 0.000 1.108 88 Y CB 1.241 39.633 38.460 -0.113 0.000 1.180 88 Y HN 0.373 nan 8.280 nan 0.000 0.458 89 R N 2.382 122.696 120.500 -0.310 0.000 2.349 89 R HA 0.366 4.693 4.340 -0.021 0.000 0.299 89 R C -0.966 175.267 176.300 -0.113 0.000 1.027 89 R CA -1.100 54.830 56.100 -0.283 0.000 0.958 89 R CB 1.015 30.970 30.300 -0.576 0.000 1.047 89 R HN 0.520 nan 8.270 nan 0.000 0.468 90 L N 4.318 125.496 121.223 -0.076 0.000 2.418 90 L HA 0.089 4.416 4.340 -0.021 0.000 0.274 90 L C 0.534 177.325 176.870 -0.131 0.000 1.135 90 L CA 0.824 55.456 54.840 -0.347 0.000 0.870 90 L CB 0.501 42.199 42.059 -0.601 0.000 1.154 90 L HN 0.783 nan 8.230 nan 0.000 0.462 91 I N 2.808 123.371 120.570 -0.012 0.000 3.616 91 I HA 0.161 4.318 4.170 -0.021 0.000 0.296 91 I C -0.170 176.042 176.117 0.158 0.000 1.226 91 I CA 0.088 61.479 61.300 0.151 0.000 1.394 91 I CB 0.262 38.398 38.000 0.226 0.000 1.171 91 I HN 0.895 nan 8.210 nan 0.000 0.442 92 Q N 0.290 120.149 119.800 0.097 0.000 2.702 92 Q HA 0.393 4.720 4.340 -0.021 0.000 0.289 92 Q C -1.299 174.811 176.000 0.183 0.000 0.923 92 Q CA -0.838 55.077 55.803 0.186 0.000 0.787 92 Q CB 1.353 30.140 28.738 0.081 0.000 1.476 92 Q HN 0.135 nan 8.270 nan 0.000 0.402 93 F N -1.334 118.717 119.950 0.168 0.000 2.599 93 F HA 0.913 5.430 4.527 -0.015 0.000 0.311 93 F C -0.910 174.895 175.800 0.009 0.000 1.076 93 F CA -0.652 57.358 58.000 0.016 0.000 0.937 93 F CB 1.865 40.828 39.000 -0.063 0.000 1.282 93 F HN 0.871 nan 8.300 nan 0.000 0.460 94 H N -0.621 118.513 119.070 0.106 0.000 2.942 94 H HA 0.654 5.200 4.556 -0.016 0.000 0.316 94 H C -2.244 172.928 175.328 -0.259 0.000 1.323 94 H CA -1.224 54.754 56.048 -0.118 0.000 1.144 94 H CB 1.808 31.517 29.762 -0.089 0.000 1.866 94 H HN 0.655 nan 8.280 nan 0.000 0.545 95 F N -0.290 119.576 119.950 -0.140 0.000 2.611 95 F HA 0.461 4.970 4.527 -0.029 0.000 0.324 95 F C 0.211 176.028 175.800 0.029 0.000 1.061 95 F CA -0.671 57.346 58.000 0.028 0.000 0.954 95 F CB 1.901 41.009 39.000 0.180 0.000 1.301 95 F HN 0.401 nan 8.300 nan 0.000 0.482 96 H N 0.222 119.558 119.070 0.443 0.000 2.538 96 H HA 0.361 4.908 4.556 -0.015 0.000 0.353 96 H C -1.405 174.193 175.328 0.451 0.000 1.109 96 H CA -0.826 55.378 56.048 0.260 0.000 1.192 96 H CB 2.025 31.916 29.762 0.215 0.000 1.555 96 H HN 0.808 nan 8.280 nan 0.000 0.518 97 W N 1.535 123.073 121.300 0.397 0.000 3.038 97 W HA 0.694 5.330 4.660 -0.041 0.000 0.347 97 W C -0.734 175.990 176.519 0.341 0.000 1.219 97 W CA -1.353 56.198 57.345 0.342 0.000 1.142 97 W CB 0.496 30.190 29.460 0.390 0.000 1.484 97 W HN 0.671 nan 8.180 nan 0.000 0.586 98 G N -0.310 108.765 108.800 0.459 0.000 2.667 98 G HA2 0.430 4.377 3.960 -0.021 0.000 0.310 98 G HA3 0.430 4.377 3.960 -0.021 0.000 0.310 98 G C 0.168 175.285 174.900 0.362 0.000 1.259 98 G CA -0.461 44.862 45.100 0.373 0.000 1.019 98 G HN 0.847 nan 8.290 nan 0.000 0.496 99 S N -1.364 114.506 115.700 0.283 0.000 2.527 99 S HA 0.271 4.729 4.470 -0.021 0.000 0.222 99 S C 0.598 175.299 174.600 0.168 0.000 0.985 99 S CA 0.171 58.504 58.200 0.221 0.000 0.921 99 S CB -0.290 63.019 63.200 0.181 0.000 0.772 99 S HN 0.315 nan 8.310 nan 0.000 0.529 100 L N 0.658 121.974 121.223 0.156 0.000 2.465 100 L HA 0.436 4.763 4.340 -0.021 0.000 0.257 100 L C -0.359 176.563 176.870 0.088 0.000 0.988 100 L CA -0.843 54.058 54.840 0.102 0.000 0.827 100 L CB 1.793 43.904 42.059 0.086 0.000 1.397 100 L HN -0.199 nan 8.230 nan 0.000 0.410 101 D N 1.367 121.799 120.400 0.055 0.000 2.351 101 D HA -0.073 4.555 4.640 -0.021 0.000 0.216 101 D C 1.538 177.848 176.300 0.018 0.000 0.968 101 D CA 1.162 55.185 54.000 0.039 0.000 0.899 101 D CB 0.169 40.980 40.800 0.018 0.000 0.907 101 D HN 0.794 nan 8.370 nan 0.000 0.514 102 G N -0.084 108.718 108.800 0.003 0.000 3.284 102 G HA2 0.086 4.033 3.960 -0.021 0.000 0.236 102 G HA3 0.086 4.033 3.960 -0.021 0.000 0.236 102 G C 0.285 175.144 174.900 -0.068 0.000 1.158 102 G CA -0.251 44.825 45.100 -0.040 0.000 0.774 102 G HN 0.309 nan 8.290 nan 0.000 0.545 103 Q N -2.712 117.056 119.800 -0.054 0.000 2.462 103 Q HA 0.652 4.980 4.340 -0.021 0.000 0.285 103 Q C 0.078 175.973 176.000 -0.175 0.000 1.035 103 Q CA -0.578 55.117 55.803 -0.179 0.000 0.799 103 Q CB 1.798 30.494 28.738 -0.069 0.000 1.452 103 Q HN 0.298 nan 8.270 nan 0.000 0.404 104 G N 0.782 109.276 108.800 -0.509 0.000 3.768 104 G HA2 -0.148 3.799 3.960 -0.021 0.000 0.214 104 G HA3 -0.148 3.799 3.960 -0.021 0.000 0.214 104 G C 0.066 174.839 174.900 -0.213 0.000 1.058 104 G CA 0.064 45.009 45.100 -0.259 0.000 0.890 104 G HN 1.097 nan 8.290 nan 0.000 0.393 105 S N 0.723 116.363 115.700 -0.100 0.000 2.584 105 S HA 0.512 4.969 4.470 -0.021 0.000 0.270 105 S C 0.853 175.438 174.600 -0.026 0.000 1.346 105 S CA 0.790 59.056 58.200 0.111 0.000 1.018 105 S CB 1.860 65.270 63.200 0.349 0.000 0.899 105 S HN 0.437 nan 8.310 nan 0.000 0.542 106 E N 0.730 121.004 120.200 0.123 0.000 2.065 106 E HA 0.034 4.371 4.350 -0.021 0.000 0.191 106 E C -0.106 176.473 176.600 -0.036 0.000 0.960 106 E CA 0.414 56.847 56.400 0.055 0.000 0.824 106 E CB -0.229 29.465 29.700 -0.009 0.000 0.793 106 E HN 0.781 nan 8.360 nan 0.000 0.459 107 H N 0.935 120.076 119.070 0.118 0.000 2.707 107 H HA 0.113 4.656 4.556 -0.022 0.000 0.359 107 H C 0.101 175.578 175.328 0.248 0.000 1.113 107 H CA 0.523 56.651 56.048 0.134 0.000 1.422 107 H CB 0.800 30.656 29.762 0.157 0.000 1.443 107 H HN 0.044 nan 8.280 nan 0.000 0.591 108 T N -0.909 113.759 114.554 0.191 0.000 2.916 108 T HA 0.623 4.961 4.350 -0.021 0.000 0.292 108 T C -0.764 173.931 174.700 -0.008 0.000 1.055 108 T CA -1.037 61.098 62.100 0.057 0.000 1.009 108 T CB 1.307 70.150 68.868 -0.041 0.000 1.118 108 T HN 0.275 nan 8.240 nan 0.000 0.497 109 V N 2.251 122.110 119.914 -0.092 0.000 2.378 109 V HA 0.358 4.465 4.120 -0.021 0.000 0.288 109 V C -0.546 175.481 176.094 -0.111 0.000 1.016 109 V CA -0.636 61.583 62.300 -0.135 0.000 0.840 109 V CB 0.841 32.618 31.823 -0.076 0.000 0.994 109 V HN 1.112 nan 8.190 nan 0.000 0.431 110 D N 4.915 125.251 120.400 -0.107 0.000 2.689 110 D HA -0.175 4.452 4.640 -0.021 0.000 0.237 110 D C 1.069 177.328 176.300 -0.067 0.000 1.148 110 D CA 0.868 54.831 54.000 -0.062 0.000 0.656 110 D CB -0.450 40.337 40.800 -0.021 0.000 1.050 110 D HN 0.824 nan 8.370 nan 0.000 0.426 111 K N -2.625 117.728 120.400 -0.079 0.000 3.495 111 K HA -0.278 4.029 4.320 -0.021 0.000 0.315 111 K C 0.603 177.136 176.600 -0.112 0.000 1.301 111 K CA 1.379 57.617 56.287 -0.080 0.000 0.985 111 K CB -1.243 31.221 32.500 -0.060 0.000 1.244 111 K HN 0.602 nan 8.250 nan 0.000 0.433 112 K N 2.397 122.707 120.400 -0.149 0.000 2.379 112 K HA 0.108 4.415 4.320 -0.021 0.000 0.284 112 K C -0.384 176.047 176.600 -0.281 0.000 1.044 112 K CA 0.134 56.277 56.287 -0.239 0.000 0.974 112 K CB 0.508 32.819 32.500 -0.314 0.000 0.962 112 K HN -0.013 nan 8.250 nan 0.000 0.474 113 K N 3.558 123.789 120.400 -0.281 0.000 2.156 113 K HA 0.196 4.503 4.320 -0.021 0.000 0.271 113 K C -0.848 175.587 176.600 -0.276 0.000 0.995 113 K CA -0.602 55.545 56.287 -0.232 0.000 0.890 113 K CB 0.907 33.260 32.500 -0.246 0.000 1.073 113 K HN 0.393 nan 8.250 nan 0.000 0.454 114 Y N -0.165 120.046 120.300 -0.150 0.000 2.496 114 Y HA 0.223 4.759 4.550 -0.022 0.000 0.325 114 Y C 1.390 177.281 175.900 -0.016 0.000 1.271 114 Y CA -0.257 57.802 58.100 -0.068 0.000 1.368 114 Y CB 0.989 39.440 38.460 -0.014 0.000 1.415 114 Y HN 0.718 nan 8.280 nan 0.000 0.527 115 A N 0.493 123.442 122.820 0.215 0.000 1.968 115 A HA 0.407 4.714 4.320 -0.021 0.000 0.217 115 A C 0.734 178.459 177.584 0.236 0.000 1.169 115 A CA 1.528 53.661 52.037 0.160 0.000 0.638 115 A CB -0.527 18.547 19.000 0.123 0.000 0.812 115 A HN 0.722 nan 8.150 nan 0.000 0.446 116 A N -1.604 121.401 122.820 0.309 0.000 2.599 116 A HA 0.668 4.975 4.320 -0.021 0.000 0.290 116 A C -1.068 176.765 177.584 0.415 0.000 1.101 116 A CA -0.326 51.962 52.037 0.418 0.000 0.674 116 A CB 0.784 20.088 19.000 0.508 0.000 1.277 116 A HN 0.193 nan 8.150 nan 0.000 0.419 117 E N 0.092 120.545 120.200 0.422 0.000 2.278 117 E HA 0.501 4.839 4.350 -0.021 0.000 0.272 117 E C -1.962 174.723 176.600 0.141 0.000 0.890 117 E CA -0.659 55.898 56.400 0.262 0.000 0.770 117 E CB 1.735 31.549 29.700 0.189 0.000 1.212 117 E HN 0.679 nan 8.360 nan 0.000 0.415 118 L N 4.866 126.113 121.223 0.040 0.000 2.276 118 L HA 0.379 4.707 4.340 -0.021 0.000 0.286 118 L C -1.388 175.411 176.870 -0.120 0.000 1.061 118 L CA -0.008 54.672 54.840 -0.267 0.000 0.807 118 L CB 0.733 42.609 42.059 -0.305 0.000 1.177 118 L HN 0.617 nan 8.230 nan 0.000 0.429 119 H N 5.623 124.537 119.070 -0.259 0.000 2.587 119 H HA 0.470 5.013 4.556 -0.023 0.000 0.325 119 H C -1.021 174.201 175.328 -0.178 0.000 1.012 119 H CA -0.884 55.069 56.048 -0.158 0.000 1.213 119 H CB 1.364 31.019 29.762 -0.178 0.000 1.431 119 H HN 0.490 nan 8.280 nan 0.000 0.492 120 L N 4.547 125.811 121.223 0.068 0.000 2.262 120 L HA 0.281 4.608 4.340 -0.021 0.000 0.288 120 L C -0.456 176.422 176.870 0.012 0.000 1.035 120 L CA -0.698 54.170 54.840 0.047 0.000 0.820 120 L CB 1.267 43.389 42.059 0.105 0.000 1.204 120 L HN 0.365 nan 8.230 nan 0.000 0.424 121 V N 2.890 122.769 119.914 -0.058 0.000 2.407 121 V HA 0.365 4.473 4.120 -0.021 0.000 0.278 121 V C -0.508 175.517 176.094 -0.114 0.000 1.037 121 V CA -0.617 61.701 62.300 0.029 0.000 0.900 121 V CB 0.900 32.825 31.823 0.171 0.000 0.983 121 V HN 0.631 nan 8.190 nan 0.000 0.459 122 H N 3.552 122.710 119.070 0.147 0.000 2.690 122 H HA 0.636 5.180 4.556 -0.019 0.000 0.368 122 H C -0.682 174.882 175.328 0.393 0.000 1.150 122 H CA -0.726 55.441 56.048 0.198 0.000 1.174 122 H CB 1.503 31.328 29.762 0.105 0.000 1.684 122 H HN 0.780 nan 8.280 nan 0.000 0.538 123 W N 1.204 122.737 121.300 0.388 0.000 2.689 123 W HA 0.442 5.089 4.660 -0.022 0.000 0.340 123 W C -0.722 175.820 176.519 0.039 0.000 1.060 123 W CA -0.913 56.595 57.345 0.271 0.000 1.218 123 W CB 1.000 30.619 29.460 0.264 0.000 1.410 123 W HN 0.443 nan 8.180 nan 0.000 0.528 124 N N 2.990 121.681 118.700 -0.016 0.000 2.416 124 N HA 0.023 4.751 4.740 -0.021 0.000 0.265 124 N C 0.561 175.971 175.510 -0.167 0.000 1.195 124 N CA 0.465 53.154 53.050 -0.602 0.000 0.943 124 N CB 0.867 39.037 38.487 -0.530 0.000 1.115 124 N HN 0.518 nan 8.380 nan 0.000 0.481 128 Y N 1.841 122.180 120.300 0.066 0.000 2.466 128 Y HA 0.343 4.880 4.550 -0.022 0.000 0.272 128 Y C 1.879 177.832 175.900 0.088 0.000 1.169 128 Y CA 0.581 58.715 58.100 0.056 0.000 1.285 128 Y CB 0.831 39.306 38.460 0.026 0.000 1.078 128 Y HN 0.466 nan 8.280 nan 0.000 0.523 129 G N 0.571 109.547 108.800 0.293 0.000 2.550 129 G HA2 -0.351 3.597 3.960 -0.021 0.000 0.233 129 G HA3 -0.351 3.597 3.960 -0.021 0.000 0.233 129 G C -0.054 174.939 174.900 0.156 0.000 1.170 129 G CA 0.725 45.968 45.100 0.239 0.000 0.693 129 G HN 0.507 nan 8.290 nan 0.000 0.512 130 D N -1.871 118.444 120.400 -0.141 0.000 2.583 130 D HA 0.582 5.209 4.640 -0.021 0.000 0.248 130 D C 0.573 176.369 176.300 -0.840 0.000 1.209 130 D CA -0.432 53.214 54.000 -0.591 0.000 0.848 130 D CB 0.054 40.705 40.800 -0.247 0.000 1.431 130 D HN 0.190 nan 8.370 nan 0.000 0.436 131 F N 1.092 120.309 119.950 -1.223 0.000 2.091 131 F HA 0.020 4.537 4.527 -0.017 0.000 0.299 131 F C 2.252 177.830 175.800 -0.370 0.000 1.103 131 F CA 2.648 60.134 58.000 -0.857 0.000 1.228 131 F CB -0.494 38.100 39.000 -0.675 0.000 0.984 131 F HN 0.547 nan 8.300 nan 0.000 0.477 132 G N 0.128 108.800 108.800 -0.212 0.000 2.450 132 G HA2 -0.244 3.703 3.960 -0.021 0.000 0.220 132 G HA3 -0.244 3.703 3.960 -0.021 0.000 0.220 132 G C 1.729 176.490 174.900 -0.232 0.000 1.130 132 G CA 0.828 45.822 45.100 -0.178 0.000 0.760 132 G HN 0.218 nan 8.290 nan 0.000 0.557 133 K N 0.756 121.025 120.400 -0.217 0.000 2.137 133 K HA 0.228 4.535 4.320 -0.021 0.000 0.202 133 K C 2.831 179.268 176.600 -0.271 0.000 1.052 133 K CA 0.924 57.104 56.287 -0.179 0.000 0.961 133 K CB -0.717 31.739 32.500 -0.073 0.000 0.741 133 K HN 0.238 nan 8.250 nan 0.000 0.452 134 A N 1.735 124.396 122.820 -0.265 0.000 1.940 134 A HA -0.128 4.179 4.320 -0.021 0.000 0.219 134 A C 2.134 179.498 177.584 -0.367 0.000 1.176 134 A CA 1.859 53.745 52.037 -0.252 0.000 0.631 134 A CB -0.824 18.147 19.000 -0.048 0.000 0.814 134 A HN 0.154 nan 8.150 nan 0.000 0.446 135 V N -2.784 116.857 119.914 -0.456 0.000 3.541 135 V HA -0.056 4.051 4.120 -0.021 0.000 0.272 135 V C 1.238 177.184 176.094 -0.248 0.000 1.215 135 V CA 1.571 63.660 62.300 -0.353 0.000 1.176 135 V CB -1.049 30.550 31.823 -0.374 0.000 0.854 135 V HN 0.617 nan 8.190 nan 0.000 0.496 136 Q N -0.177 119.460 119.800 -0.272 0.000 2.247 136 Q HA 0.276 4.603 4.340 -0.021 0.000 0.204 136 Q C -0.010 175.840 176.000 -0.250 0.000 0.872 136 Q CA -0.030 55.644 55.803 -0.216 0.000 0.951 136 Q CB 0.542 29.165 28.738 -0.192 0.000 1.099 136 Q HN 0.643 nan 8.270 nan 0.000 0.501 137 Q N 0.425 120.028 119.800 -0.328 0.000 2.345 137 Q HA 0.225 4.552 4.340 -0.021 0.000 0.268 137 Q C -1.974 173.934 176.000 -0.154 0.000 1.054 137 Q CA -2.041 53.565 55.803 -0.329 0.000 0.835 137 Q CB 1.601 29.893 28.738 -0.743 0.000 1.339 137 Q HN -0.064 nan 8.270 nan 0.000 0.447 138 P HA -0.112 nan 4.420 nan 0.000 0.230 138 P C 0.035 177.355 177.300 0.033 0.000 1.158 138 P CA 1.145 64.240 63.100 -0.008 0.000 0.769 138 P CB 0.425 32.131 31.700 0.010 0.000 0.807 139 D N -1.630 118.815 120.400 0.075 0.000 2.720 139 D HA 0.140 4.767 4.640 -0.021 0.000 0.285 139 D C 1.504 177.961 176.300 0.261 0.000 1.359 139 D CA -0.510 53.590 54.000 0.167 0.000 0.818 139 D CB -0.877 40.041 40.800 0.197 0.000 1.108 139 D HN -0.012 nan 8.370 nan 0.000 0.474 140 G N 0.231 109.109 108.800 0.131 0.000 2.448 140 G HA2 0.139 4.086 3.960 -0.021 0.000 0.218 140 G HA3 0.139 4.086 3.960 -0.021 0.000 0.218 140 G C 0.614 175.666 174.900 0.253 0.000 1.135 140 G CA 0.331 45.512 45.100 0.135 0.000 0.784 140 G HN 0.295 nan 8.290 nan 0.000 0.543 141 L N -0.315 121.052 121.223 0.241 0.000 2.354 141 L HA 0.754 5.081 4.340 -0.021 0.000 0.264 141 L C -0.643 176.296 176.870 0.115 0.000 1.008 141 L CA -1.150 53.846 54.840 0.261 0.000 0.819 141 L CB 2.492 44.605 42.059 0.090 0.000 1.339 141 L HN 0.015 nan 8.230 nan 0.000 0.420 142 A N 1.946 124.768 122.820 0.003 0.000 2.359 142 A HA 0.788 5.095 4.320 -0.021 0.000 0.303 142 A C -1.143 176.289 177.584 -0.254 0.000 1.066 142 A CA -0.468 51.352 52.037 -0.361 0.000 0.730 142 A CB 1.726 20.255 19.000 -0.786 0.000 1.211 142 A HN 0.347 nan 8.150 nan 0.000 0.439 143 V N 2.961 122.568 119.914 -0.512 0.000 2.495 143 V HA 0.424 4.532 4.120 -0.021 0.000 0.298 143 V C -0.668 175.226 176.094 -0.334 0.000 1.031 143 V CA -0.579 61.442 62.300 -0.465 0.000 0.871 143 V CB 1.559 32.739 31.823 -1.071 0.000 0.988 143 V HN 0.810 nan 8.190 nan 0.000 0.432 144 L N 4.680 125.860 121.223 -0.070 0.000 2.257 144 L HA 0.782 5.109 4.340 -0.021 0.000 0.290 144 L C 0.539 177.467 176.870 0.098 0.000 1.044 144 L CA 0.367 55.200 54.840 -0.012 0.000 0.810 144 L CB 0.821 42.896 42.059 0.026 0.000 1.193 144 L HN 0.732 nan 8.230 nan 0.000 0.425 145 G N 6.303 115.193 108.800 0.150 0.000 2.372 145 G HA2 0.635 4.583 3.960 -0.021 0.000 0.323 145 G HA3 0.635 4.583 3.960 -0.021 0.000 0.323 145 G C -0.913 173.942 174.900 -0.075 0.000 1.152 145 G CA -0.402 44.815 45.100 0.194 0.000 0.906 145 G HN 0.567 nan 8.290 nan 0.000 0.460 146 I N 1.529 122.039 120.570 -0.099 0.000 2.498 146 I HA 0.352 4.509 4.170 -0.021 0.000 0.290 146 I C -0.768 175.266 176.117 -0.138 0.000 1.032 146 I CA -0.698 60.522 61.300 -0.133 0.000 1.073 146 I CB 2.146 40.131 38.000 -0.025 0.000 1.251 146 I HN 0.260 nan 8.210 nan 0.000 0.426 147 F N 5.773 125.695 119.950 -0.047 0.000 2.389 147 F HA 0.435 4.949 4.527 -0.022 0.000 0.337 147 F C -0.094 175.659 175.800 -0.079 0.000 1.112 147 F CA -0.427 57.468 58.000 -0.176 0.000 1.192 147 F CB 0.686 39.249 39.000 -0.730 0.000 1.185 147 F HN 0.128 nan 8.300 nan 0.000 0.552 148 L N 2.768 124.139 121.223 0.247 0.000 2.362 148 L HA 0.485 4.812 4.340 -0.021 0.000 0.275 148 L C -0.592 176.428 176.870 0.250 0.000 0.998 148 L CA -0.731 54.242 54.840 0.222 0.000 0.820 148 L CB 1.893 44.098 42.059 0.243 0.000 1.270 148 L HN 0.609 nan 8.230 nan 0.000 0.415 149 K N 1.811 122.338 120.400 0.212 0.000 2.375 149 K HA 0.788 5.095 4.320 -0.021 0.000 0.249 149 K C -1.181 175.481 176.600 0.104 0.000 0.942 149 K CA -0.927 55.487 56.287 0.212 0.000 0.806 149 K CB 1.993 34.652 32.500 0.266 0.000 1.227 149 K HN 0.140 nan 8.250 nan 0.000 0.430 150 V N 2.073 122.025 119.914 0.064 0.000 2.572 150 V HA 0.459 4.566 4.120 -0.021 0.000 0.291 150 V C 0.702 176.809 176.094 0.022 0.000 1.039 150 V CA 1.050 63.363 62.300 0.020 0.000 1.055 150 V CB 0.325 32.150 31.823 0.004 0.000 0.969 150 V HN 1.088 nan 8.190 nan 0.000 0.482 151 G N 3.614 112.422 108.800 0.013 0.000 2.725 151 G HA2 0.229 4.176 3.960 -0.021 0.000 0.098 151 G HA3 0.229 4.176 3.960 -0.021 0.000 0.098 151 G C -0.405 174.500 174.900 0.008 0.000 1.188 151 G CA -0.099 45.010 45.100 0.015 0.000 1.237 151 G HN 0.586 nan 8.290 nan 0.000 0.596 152 S N 0.639 116.347 115.700 0.014 0.000 2.585 152 S HA 0.590 5.047 4.470 -0.021 0.000 0.273 152 S C 0.706 175.312 174.600 0.011 0.000 1.339 152 S CA 0.233 58.440 58.200 0.011 0.000 1.028 152 S CB 1.287 64.496 63.200 0.015 0.000 0.906 152 S HN 1.364 nan 8.310 nan 0.000 0.528 153 A N 1.642 124.467 122.820 0.008 0.000 2.498 153 A HA 0.361 4.668 4.320 -0.021 0.000 0.239 153 A C 0.219 177.819 177.584 0.027 0.000 1.068 153 A CA -0.102 51.941 52.037 0.010 0.000 0.766 153 A CB -0.044 18.962 19.000 0.009 0.000 1.003 153 A HN 0.575 nan 8.150 nan 0.000 0.497 154 K N 3.116 123.540 120.400 0.040 0.000 2.281 154 K HA 0.455 4.762 4.320 -0.021 0.000 0.272 154 K C -2.269 174.379 176.600 0.079 0.000 1.048 154 K CA -2.175 54.151 56.287 0.065 0.000 0.898 154 K CB 1.110 33.664 32.500 0.090 0.000 1.128 154 K HN 0.293 nan 8.250 nan 0.000 0.460 155 P HA -0.094 nan 4.420 nan 0.000 0.215 155 P C 0.933 178.300 177.300 0.112 0.000 1.153 155 P CA 1.135 64.279 63.100 0.073 0.000 0.853 155 P CB 0.225 31.955 31.700 0.051 0.000 0.788 156 G N -0.492 108.381 108.800 0.120 0.000 2.498 156 G HA2 -0.212 3.735 3.960 -0.021 0.000 0.219 156 G HA3 -0.212 3.735 3.960 -0.021 0.000 0.219 156 G C 1.331 176.432 174.900 0.337 0.000 1.119 156 G CA 0.253 45.452 45.100 0.165 0.000 0.766 156 G HN 0.234 nan 8.290 nan 0.000 0.552 157 L N -0.261 121.137 121.223 0.292 0.000 2.446 157 L HA 0.256 4.583 4.340 -0.021 0.000 0.219 157 L C 2.529 179.566 176.870 0.278 0.000 1.116 157 L CA 1.069 56.113 54.840 0.340 0.000 0.844 157 L CB 0.010 42.213 42.059 0.240 0.000 0.970 157 L HN 0.183 nan 8.230 nan 0.000 0.457 158 Q N 0.283 120.211 119.800 0.213 0.000 2.170 158 Q HA -0.251 4.077 4.340 -0.021 0.000 0.203 158 Q C 2.216 178.323 176.000 0.178 0.000 0.976 158 Q CA 1.809 57.702 55.803 0.151 0.000 0.858 158 Q CB -0.205 28.597 28.738 0.107 0.000 0.907 158 Q HN 0.512 nan 8.270 nan 0.000 0.433 159 K N -0.975 119.592 120.400 0.279 0.000 2.147 159 K HA -0.105 4.202 4.320 -0.021 0.000 0.205 159 K C 1.694 178.493 176.600 0.333 0.000 1.049 159 K CA 1.302 57.776 56.287 0.313 0.000 0.936 159 K CB 0.056 32.807 32.500 0.419 0.000 0.722 159 K HN 0.137 nan 8.250 nan 0.000 0.446 160 V N 0.564 120.639 119.914 0.269 0.000 2.270 160 V HA -0.208 3.899 4.120 -0.021 0.000 0.245 160 V C 2.306 178.324 176.094 -0.126 0.000 1.043 160 V CA 1.410 63.706 62.300 -0.006 0.000 1.014 160 V CB -0.155 31.689 31.823 0.035 0.000 0.645 160 V HN 0.143 nan 8.190 nan 0.000 0.447 161 V N 0.395 120.302 119.914 -0.011 0.000 2.392 161 V HA -0.282 3.826 4.120 -0.021 0.000 0.249 161 V C 2.237 178.283 176.094 -0.080 0.000 1.059 161 V CA 2.269 64.539 62.300 -0.050 0.000 1.051 161 V CB -0.670 31.163 31.823 0.016 0.000 0.658 161 V HN 0.586 nan 8.190 nan 0.000 0.455 162 D N -0.761 119.627 120.400 -0.020 0.000 2.219 162 D HA -0.098 4.529 4.640 -0.021 0.000 0.205 162 D C 1.925 178.192 176.300 -0.054 0.000 0.970 162 D CA 1.020 55.008 54.000 -0.021 0.000 0.851 162 D CB -0.032 40.785 40.800 0.029 0.000 0.943 162 D HN 0.369 nan 8.370 nan 0.000 0.488 163 V N 0.706 120.568 119.914 -0.086 0.000 3.306 163 V HA -0.022 4.085 4.120 -0.021 0.000 0.264 163 V C 2.020 177.974 176.094 -0.233 0.000 1.149 163 V CA 0.397 62.621 62.300 -0.127 0.000 1.143 163 V CB -0.267 31.485 31.823 -0.119 0.000 0.767 163 V HN 0.157 nan 8.190 nan 0.000 0.476 164 L N -0.381 120.658 121.223 -0.306 0.000 2.265 164 L HA -0.141 4.187 4.340 -0.021 0.000 0.215 164 L C 2.145 178.876 176.870 -0.233 0.000 1.117 164 L CA 1.407 56.024 54.840 -0.373 0.000 0.782 164 L CB -0.649 41.145 42.059 -0.441 0.000 0.914 164 L HN 0.341 nan 8.230 nan 0.000 0.441 165 D N -0.405 119.901 120.400 -0.157 0.000 2.219 165 D HA -0.113 4.514 4.640 -0.021 0.000 0.205 165 D C 2.221 178.462 176.300 -0.097 0.000 0.970 165 D CA 0.999 54.935 54.000 -0.107 0.000 0.851 165 D CB 0.187 40.942 40.800 -0.075 0.000 0.943 165 D HN 0.189 nan 8.370 nan 0.000 0.488 166 S N 0.088 115.722 115.700 -0.111 0.000 2.522 166 S HA 0.017 4.474 4.470 -0.021 0.000 0.227 166 S C 1.538 176.078 174.600 -0.100 0.000 0.986 166 S CA 0.100 58.245 58.200 -0.092 0.000 0.929 166 S CB 0.164 63.313 63.200 -0.084 0.000 0.769 166 S HN 0.428 nan 8.310 nan 0.000 0.529 167 I N -1.581 118.909 120.570 -0.134 0.000 3.061 167 I HA 0.473 4.630 4.170 -0.021 0.000 0.341 167 I C 0.853 176.908 176.117 -0.104 0.000 1.457 167 I CA -0.492 60.735 61.300 -0.122 0.000 0.921 167 I CB 0.440 38.343 38.000 -0.162 0.000 1.845 167 I HN -0.152 nan 8.210 nan 0.000 0.535 168 K N 1.658 122.008 120.400 -0.083 0.000 2.057 168 K HA -0.043 4.264 4.320 -0.021 0.000 0.207 168 K C 0.840 177.420 176.600 -0.034 0.000 1.049 168 K CA 1.911 58.160 56.287 -0.063 0.000 0.931 168 K CB 0.092 32.563 32.500 -0.048 0.000 0.714 168 K HN 0.712 nan 8.250 nan 0.000 0.440 169 T N -1.423 113.116 114.554 -0.026 0.000 2.952 169 T HA 0.235 4.572 4.350 -0.021 0.000 0.286 169 T C -0.573 174.123 174.700 -0.008 0.000 1.024 169 T CA -1.089 61.008 62.100 -0.006 0.000 1.029 169 T CB 1.708 70.574 68.868 -0.003 0.000 1.094 169 T HN 0.082 nan 8.240 nan 0.000 0.515 170 K N 0.239 120.643 120.400 0.008 0.000 2.504 170 K HA 0.268 4.575 4.320 -0.021 0.000 0.278 170 K C 1.415 178.001 176.600 -0.022 0.000 1.025 170 K CA 1.356 57.641 56.287 -0.004 0.000 1.093 170 K CB -0.740 31.765 32.500 0.009 0.000 0.873 170 K HN 1.129 nan 8.250 nan 0.000 0.483 171 G N 2.958 111.736 108.800 -0.037 0.000 2.199 171 G HA2 -0.214 3.733 3.960 -0.021 0.000 0.254 171 G HA3 -0.214 3.733 3.960 -0.021 0.000 0.254 171 G C -0.267 174.609 174.900 -0.041 0.000 0.982 171 G CA -0.009 45.067 45.100 -0.040 0.000 0.632 171 G HN 0.549 nan 8.290 nan 0.000 0.529 172 K N 1.192 121.566 120.400 -0.043 0.000 2.185 172 K HA 0.630 4.937 4.320 -0.021 0.000 0.271 172 K C 0.493 177.057 176.600 -0.061 0.000 1.013 172 K CA 0.533 56.791 56.287 -0.048 0.000 0.943 172 K CB 1.551 34.020 32.500 -0.051 0.000 0.998 172 K HN 0.743 nan 8.250 nan 0.000 0.468 173 S N -0.663 115.000 115.700 -0.061 0.000 2.618 173 S HA 0.866 5.324 4.470 -0.021 0.000 0.277 173 S C -1.186 173.374 174.600 -0.065 0.000 1.138 173 S CA -1.044 57.113 58.200 -0.072 0.000 0.844 173 S CB 2.147 65.310 63.200 -0.062 0.000 1.127 173 S HN 0.646 nan 8.310 nan 0.000 0.474 174 A N 0.690 123.468 122.820 -0.070 0.000 2.549 174 A HA 0.697 5.004 4.320 -0.021 0.000 0.297 174 A C -1.408 176.177 177.584 0.002 0.000 1.061 174 A CA -0.826 51.188 52.037 -0.038 0.000 0.690 174 A CB 0.952 19.921 19.000 -0.052 0.000 1.287 174 A HN 0.779 nan 8.150 nan 0.000 0.402 175 D N 0.342 120.759 120.400 0.029 0.000 2.414 175 D HA 0.366 4.993 4.640 -0.021 0.000 0.242 175 D C -1.240 175.151 176.300 0.152 0.000 1.129 175 D CA 1.251 55.281 54.000 0.050 0.000 0.885 175 D CB 0.833 41.647 40.800 0.022 0.000 1.198 175 D HN 0.333 nan 8.370 nan 0.000 0.437 176 F N 1.613 121.509 119.950 -0.090 0.000 3.065 176 F HA 0.073 4.595 4.527 -0.009 0.000 0.383 176 F C -0.328 175.422 175.800 -0.084 0.000 1.259 176 F CA -0.526 57.418 58.000 -0.092 0.000 1.217 176 F CB 0.474 39.383 39.000 -0.151 0.000 2.042 176 F HN 0.090 nan 8.300 nan 0.000 0.641 177 T N -0.992 113.447 114.554 -0.192 0.000 2.934 177 T HA 0.382 4.719 4.350 -0.021 0.000 0.283 177 T C 0.363 174.944 174.700 -0.199 0.000 1.005 177 T CA -0.390 61.614 62.100 -0.161 0.000 1.041 177 T CB 1.379 70.197 68.868 -0.084 0.000 1.042 177 T HN 0.472 nan 8.240 nan 0.000 0.505 178 N N -1.237 117.397 118.700 -0.111 0.000 2.725 178 N HA -0.183 4.544 4.740 -0.021 0.000 0.249 178 N C -0.963 174.502 175.510 -0.074 0.000 1.103 178 N CA 0.448 53.454 53.050 -0.073 0.000 0.707 178 N CB -1.736 36.709 38.487 -0.071 0.000 1.043 178 N HN 0.643 nan 8.380 nan 0.000 0.553 179 F N 1.482 121.305 119.950 -0.212 0.000 2.396 179 F HA 0.349 4.868 4.527 -0.013 0.000 0.343 179 F C 0.290 176.150 175.800 0.100 0.000 1.104 179 F CA -0.922 57.009 58.000 -0.114 0.000 1.161 179 F CB 0.789 39.717 39.000 -0.120 0.000 1.146 179 F HN -0.027 nan 8.300 nan 0.000 0.522 180 D N 7.983 127.981 120.400 -0.670 0.000 2.392 180 D HA 0.306 4.933 4.640 -0.021 0.000 0.228 180 D C -1.981 174.073 176.300 -0.410 0.000 1.074 180 D CA -2.307 51.494 54.000 -0.332 0.000 0.838 180 D CB 2.018 42.681 40.800 -0.230 0.000 1.067 180 D HN 0.263 nan 8.370 nan 0.000 0.511 181 P HA -0.024 nan 4.420 nan 0.000 0.222 181 P C 1.106 178.476 177.300 0.117 0.000 1.147 181 P CA 0.612 63.790 63.100 0.130 0.000 0.790 181 P CB 0.308 32.010 31.700 0.003 0.000 0.780 182 R N -0.564 120.002 120.500 0.110 0.000 2.193 182 R HA -0.013 4.314 4.340 -0.021 0.000 0.229 182 R C 2.234 178.552 176.300 0.030 0.000 1.110 182 R CA 1.268 57.423 56.100 0.093 0.000 0.988 182 R CB -1.063 29.272 30.300 0.059 0.000 0.871 182 R HN 0.233 nan 8.270 nan 0.000 0.458 183 G N 0.097 108.887 108.800 -0.017 0.000 2.848 183 G HA2 -0.038 3.909 3.960 -0.021 0.000 0.208 183 G HA3 -0.038 3.909 3.960 -0.021 0.000 0.208 183 G C 1.015 175.960 174.900 0.075 0.000 1.152 183 G CA 0.045 45.150 45.100 0.008 0.000 0.789 183 G HN 0.177 nan 8.290 nan 0.000 0.531 184 L N -0.089 121.187 121.223 0.088 0.000 2.766 184 L HA 0.408 4.736 4.340 -0.021 0.000 0.242 184 L C 0.336 177.245 176.870 0.066 0.000 1.136 184 L CA -0.177 54.726 54.840 0.105 0.000 0.933 184 L CB 0.294 42.401 42.059 0.080 0.000 1.241 184 L HN 0.032 nan 8.230 nan 0.000 0.522 185 L N 2.192 123.444 121.223 0.049 0.000 2.350 185 L HA 0.374 4.702 4.340 -0.021 0.000 0.275 185 L C -1.763 175.118 176.870 0.018 0.000 1.099 185 L CA -1.740 53.114 54.840 0.024 0.000 0.808 185 L CB 0.853 42.914 42.059 0.002 0.000 1.149 185 L HN -0.134 nan 8.230 nan 0.000 0.442 186 P HA 0.023 nan 4.420 nan 0.000 0.275 186 P C 0.138 177.429 177.300 -0.015 0.000 1.266 186 P CA -0.359 62.742 63.100 0.002 0.000 0.793 186 P CB 1.022 32.721 31.700 -0.002 0.000 1.074 187 E N -0.175 120.013 120.200 -0.020 0.000 2.072 187 E HA -0.069 4.268 4.350 -0.021 0.000 0.190 187 E C 0.559 177.131 176.600 -0.046 0.000 0.982 187 E CA 0.596 56.978 56.400 -0.029 0.000 0.803 187 E CB 0.019 29.704 29.700 -0.026 0.000 0.755 187 E HN 0.372 nan 8.360 nan 0.000 0.453 188 S N -0.400 115.262 115.700 -0.064 0.000 2.578 188 S HA 0.304 4.761 4.470 -0.021 0.000 0.283 188 S C 0.343 174.894 174.600 -0.082 0.000 1.195 188 S CA -0.664 57.483 58.200 -0.088 0.000 1.050 188 S CB 1.022 64.138 63.200 -0.141 0.000 1.012 188 S HN 0.293 nan 8.310 nan 0.000 0.511 189 L N 2.858 124.041 121.223 -0.066 0.000 2.872 189 L HA 0.327 4.654 4.340 -0.021 0.000 0.245 189 L C -0.167 176.724 176.870 0.035 0.000 1.211 189 L CA -0.250 54.578 54.840 -0.020 0.000 1.013 189 L CB 0.030 42.081 42.059 -0.013 0.000 1.326 189 L HN 0.549 nan 8.230 nan 0.000 0.525 190 D N 1.126 121.452 120.400 -0.124 0.000 2.414 190 D HA 0.261 4.888 4.640 -0.021 0.000 0.242 190 D C -0.540 175.636 176.300 -0.207 0.000 1.129 190 D CA 0.636 54.485 54.000 -0.252 0.000 0.885 190 D CB 1.073 41.483 40.800 -0.650 0.000 1.198 190 D HN 0.099 nan 8.370 nan 0.000 0.437 191 Y N -1.535 118.690 120.300 -0.125 0.000 2.638 191 Y HA 0.581 5.118 4.550 -0.021 0.000 0.335 191 Y C -1.401 174.497 175.900 -0.003 0.000 1.155 191 Y CA -1.437 56.607 58.100 -0.093 0.000 1.046 191 Y CB 0.987 39.438 38.460 -0.014 0.000 1.303 191 Y HN 0.245 nan 8.280 nan 0.000 0.460 192 W N 0.640 122.193 121.300 0.421 0.000 2.647 192 W HA 0.665 5.312 4.660 -0.023 0.000 0.353 192 W C -0.712 176.053 176.519 0.411 0.000 1.080 192 W CA -0.759 56.779 57.345 0.321 0.000 1.208 192 W CB 2.274 31.889 29.460 0.259 0.000 1.396 192 W HN 0.723 nan 8.180 nan 0.000 0.573 193 T N 1.706 116.610 114.554 0.584 0.000 2.923 193 T HA 0.616 4.953 4.350 -0.021 0.000 0.311 193 T C -1.787 173.172 174.700 0.433 0.000 1.183 193 T CA -0.261 62.100 62.100 0.436 0.000 1.020 193 T CB 1.345 70.420 68.868 0.345 0.000 1.165 193 T HN 0.340 nan 8.240 nan 0.000 0.482 194 Y N 1.773 122.206 120.300 0.221 0.000 2.624 194 Y HA 0.778 5.315 4.550 -0.022 0.000 0.334 194 Y C -3.263 172.763 175.900 0.210 0.000 1.155 194 Y CA -2.502 55.707 58.100 0.181 0.000 1.046 194 Y CB 0.667 39.219 38.460 0.154 0.000 1.316 194 Y HN 0.395 nan 8.280 nan 0.000 0.457 195 P HA 0.500 nan 4.420 nan 0.000 0.287 195 P C -0.467 176.897 177.300 0.106 0.000 1.281 195 P CA 0.411 63.539 63.100 0.048 0.000 0.781 195 P CB 1.879 33.640 31.700 0.102 0.000 0.903 196 G N 1.746 110.612 108.800 0.109 0.000 3.003 196 G HA2 0.661 4.608 3.960 -0.021 0.000 0.243 196 G HA3 0.661 4.608 3.960 -0.021 0.000 0.243 196 G C -0.956 174.103 174.900 0.264 0.000 1.176 196 G CA -0.393 44.880 45.100 0.289 0.000 0.812 196 G HN 0.642 nan 8.290 nan 0.000 0.584 197 S N -1.523 114.402 115.700 0.374 0.000 2.732 197 S HA 0.723 5.180 4.470 -0.021 0.000 0.293 197 S C -0.507 174.307 174.600 0.357 0.000 1.159 197 S CA -0.790 57.564 58.200 0.257 0.000 0.847 197 S CB 0.965 64.269 63.200 0.172 0.000 1.169 197 S HN 0.619 nan 8.310 nan 0.000 0.501 198 L N 1.399 122.738 121.223 0.194 0.000 2.467 198 L HA 0.284 4.611 4.340 -0.021 0.000 0.270 198 L C 1.623 178.616 176.870 0.205 0.000 1.205 198 L CA 0.033 54.991 54.840 0.197 0.000 0.828 198 L CB 0.579 42.671 42.059 0.055 0.000 1.101 198 L HN 1.092 nan 8.230 nan 0.000 0.479 199 T N -3.679 111.035 114.554 0.267 0.000 3.069 199 T HA 0.090 4.427 4.350 -0.021 0.000 0.252 199 T C 0.503 175.312 174.700 0.182 0.000 1.053 199 T CA 0.044 62.285 62.100 0.236 0.000 0.964 199 T CB -0.238 68.784 68.868 0.257 0.000 1.005 199 T HN 0.734 nan 8.240 nan 0.000 0.532 200 T N -1.139 113.366 114.554 -0.082 0.000 2.924 200 T HA 0.636 4.973 4.350 -0.021 0.000 0.291 200 T C -3.330 170.745 174.700 -1.043 0.000 1.045 200 T CA -2.536 59.175 62.100 -0.648 0.000 1.015 200 T CB 1.529 70.120 68.868 -0.462 0.000 1.103 200 T HN -0.242 nan 8.240 nan 0.000 0.496 201 P HA 0.064 nan 4.420 nan 0.000 0.263 201 P C -1.680 174.965 177.300 -1.093 0.000 1.168 201 P CA -0.732 61.249 63.100 -1.866 0.000 0.759 201 P CB 0.121 30.090 31.700 -2.884 0.000 0.782 202 P HA 0.079 nan 4.420 nan 0.000 0.253 202 P C 0.180 177.232 177.300 -0.412 0.000 1.260 202 P CA 0.216 62.917 63.100 -0.666 0.000 0.800 202 P CB 0.001 31.570 31.700 -0.219 0.000 1.162 203 L N -2.384 118.613 121.223 -0.376 0.000 3.843 203 L HA -0.203 4.124 4.340 -0.021 0.000 0.411 203 L C 0.231 177.073 176.870 -0.048 0.000 1.205 203 L CA 0.078 54.819 54.840 -0.165 0.000 0.945 203 L CB -2.234 39.748 42.059 -0.128 0.000 1.929 203 L HN 0.085 nan 8.230 nan 0.000 0.934 204 L N 0.639 121.831 121.223 -0.052 0.000 2.455 204 L HA 0.053 4.380 4.340 -0.021 0.000 0.272 204 L C 1.242 178.119 176.870 0.012 0.000 1.174 204 L CA 0.309 55.138 54.840 -0.020 0.000 0.869 204 L CB 0.219 42.251 42.059 -0.044 0.000 1.130 204 L HN 0.152 nan 8.230 nan 0.000 0.474 205 E N 2.724 122.937 120.200 0.021 0.000 1.979 205 E HA 0.102 4.439 4.350 -0.021 0.000 0.285 205 E C -0.206 176.404 176.600 0.017 0.000 1.188 205 E CA -0.232 56.194 56.400 0.043 0.000 1.214 205 E CB 0.095 29.826 29.700 0.051 0.000 1.210 205 E HN 0.649 nan 8.360 nan 0.000 0.477 206 C N 1.064 120.365 119.300 0.002 0.000 3.386 206 C HA 0.251 4.698 4.460 -0.021 0.000 0.279 206 C C 0.508 175.485 174.990 -0.022 0.000 1.508 206 C CA -0.554 58.450 59.018 -0.024 0.000 1.801 206 C CB -0.413 27.286 27.740 -0.069 0.000 2.798 206 C HN 0.251 nan 8.230 nan 0.000 0.605 207 V N 1.322 121.214 119.914 -0.037 0.000 2.513 207 V HA 0.462 4.569 4.120 -0.021 0.000 0.299 207 V C 0.038 176.015 176.094 -0.196 0.000 1.035 207 V CA 0.198 62.398 62.300 -0.166 0.000 0.889 207 V CB 1.916 33.544 31.823 -0.324 0.000 0.988 207 V HN 0.320 nan 8.190 nan 0.000 0.440 208 T N 4.025 118.418 114.554 -0.269 0.000 2.753 208 T HA 0.331 4.668 4.350 -0.021 0.000 0.297 208 T C -0.656 173.807 174.700 -0.395 0.000 0.981 208 T CA -0.065 61.886 62.100 -0.247 0.000 0.956 208 T CB 0.193 68.933 68.868 -0.213 0.000 0.936 208 T HN 0.563 nan 8.240 nan 0.000 0.463 209 W N 3.669 124.749 121.300 -0.367 0.000 2.316 209 W HA 0.556 5.201 4.660 -0.025 0.000 0.311 209 W C -0.034 176.355 176.519 -0.216 0.000 1.217 209 W CA -0.716 56.421 57.345 -0.347 0.000 1.199 209 W CB 0.550 29.655 29.460 -0.593 0.000 1.202 209 W HN 0.458 nan 8.180 nan 0.000 0.528 210 I N 4.811 125.409 120.570 0.048 0.000 2.437 210 I HA 0.190 4.347 4.170 -0.021 0.000 0.279 210 I C -0.738 175.451 176.117 0.120 0.000 1.028 210 I CA -0.807 60.502 61.300 0.014 0.000 1.142 210 I CB 0.855 38.690 38.000 -0.275 0.000 1.266 210 I HN -0.073 nan 8.210 nan 0.000 0.461 211 V N 7.178 127.239 119.914 0.245 0.000 2.350 211 V HA 0.353 4.460 4.120 -0.021 0.000 0.276 211 V C 0.383 176.636 176.094 0.265 0.000 1.028 211 V CA -0.575 61.830 62.300 0.174 0.000 0.860 211 V CB 1.485 33.388 31.823 0.133 0.000 0.990 211 V HN 0.490 nan 8.190 nan 0.000 0.453 212 L N 4.547 125.825 121.223 0.092 0.000 2.426 212 L HA 0.273 4.600 4.340 -0.021 0.000 0.271 212 L C 1.720 178.638 176.870 0.081 0.000 1.169 212 L CA -0.035 54.840 54.840 0.057 0.000 0.836 212 L CB 0.496 42.553 42.059 -0.003 0.000 1.112 212 L HN 0.692 nan 8.230 nan 0.000 0.465 213 K N 2.302 122.585 120.400 -0.195 0.000 2.026 213 K HA -0.110 4.197 4.320 -0.021 0.000 0.208 213 K C 0.653 177.247 176.600 -0.010 0.000 1.048 213 K CA 1.110 57.206 56.287 -0.319 0.000 0.929 213 K CB 0.212 32.188 32.500 -0.873 0.000 0.713 213 K HN 0.635 nan 8.250 nan 0.000 0.439 214 E N 2.292 122.455 120.200 -0.062 0.000 2.194 214 E HA 0.155 4.492 4.350 -0.021 0.000 0.284 214 E C -2.367 174.267 176.600 0.056 0.000 1.035 214 E CA -2.566 53.830 56.400 -0.006 0.000 0.836 214 E CB 1.056 30.721 29.700 -0.057 0.000 1.070 214 E HN 0.144 nan 8.360 nan 0.000 0.401 215 P HA 0.116 nan 4.420 nan 0.000 0.274 215 P C -0.226 177.117 177.300 0.071 0.000 1.237 215 P CA -0.164 62.976 63.100 0.068 0.000 0.793 215 P CB 0.722 32.429 31.700 0.011 0.000 0.977 216 I N -1.882 118.739 120.570 0.086 0.000 2.664 216 I HA 0.502 4.659 4.170 -0.021 0.000 0.308 216 I C -0.180 175.994 176.117 0.094 0.000 0.984 216 I CA -0.770 60.581 61.300 0.084 0.000 1.213 216 I CB 1.438 39.497 38.000 0.098 0.000 1.379 216 I HN 0.099 nan 8.210 nan 0.000 0.501 217 S N 3.592 119.338 115.700 0.076 0.000 2.541 217 S HA 0.706 5.163 4.470 -0.021 0.000 0.283 217 S C -0.165 174.467 174.600 0.052 0.000 1.196 217 S CA -0.733 57.507 58.200 0.067 0.000 1.062 217 S CB 1.700 64.930 63.200 0.050 0.000 1.009 217 S HN 0.688 nan 8.310 nan 0.000 0.502 218 V N -0.436 119.495 119.914 0.029 0.000 2.962 218 V HA 0.847 4.954 4.120 -0.021 0.000 0.313 218 V C 0.115 176.187 176.094 -0.036 0.000 1.099 218 V CA -1.169 61.124 62.300 -0.012 0.000 0.971 218 V CB 1.455 33.240 31.823 -0.063 0.000 1.028 218 V HN 0.921 nan 8.190 nan 0.000 0.430 219 S N 1.206 116.876 115.700 -0.050 0.000 2.614 219 S HA 0.244 4.701 4.470 -0.021 0.000 0.265 219 S C 1.426 175.977 174.600 -0.083 0.000 1.303 219 S CA 0.435 58.605 58.200 -0.050 0.000 1.000 219 S CB 1.238 64.414 63.200 -0.040 0.000 0.935 219 S HN 1.491 nan 8.310 nan 0.000 0.551 220 S N 1.000 116.662 115.700 -0.062 0.000 2.383 220 S HA -0.160 4.297 4.470 -0.021 0.000 0.229 220 S C 1.784 176.329 174.600 -0.093 0.000 1.030 220 S CA 1.552 59.711 58.200 -0.069 0.000 1.002 220 S CB -0.756 62.420 63.200 -0.040 0.000 0.829 220 S HN 0.817 nan 8.310 nan 0.000 0.467 221 E N 0.870 121.021 120.200 -0.081 0.000 2.216 221 E HA -0.102 4.235 4.350 -0.021 0.000 0.192 221 E C 2.081 178.605 176.600 -0.127 0.000 0.988 221 E CA 0.595 56.944 56.400 -0.085 0.000 0.834 221 E CB -0.683 28.983 29.700 -0.056 0.000 0.772 221 E HN 0.668 nan 8.360 nan 0.000 0.479 222 Q N 0.850 120.558 119.800 -0.154 0.000 2.020 222 Q HA -0.080 4.247 4.340 -0.021 0.000 0.202 222 Q C 2.463 178.186 176.000 -0.462 0.000 0.982 222 Q CA 1.640 57.306 55.803 -0.229 0.000 0.838 222 Q CB -0.089 28.532 28.738 -0.195 0.000 0.899 222 Q HN 0.126 nan 8.270 nan 0.000 0.423 223 V N 1.220 120.838 119.914 -0.494 0.000 2.407 223 V HA -0.247 3.860 4.120 -0.021 0.000 0.248 223 V C 2.193 178.034 176.094 -0.422 0.000 1.055 223 V CA 1.358 63.257 62.300 -0.668 0.000 1.049 223 V CB -0.446 31.155 31.823 -0.370 0.000 0.662 223 V HN 0.365 nan 8.190 nan 0.000 0.455 224 L N -0.507 120.581 121.223 -0.226 0.000 2.127 224 L HA -0.215 4.112 4.340 -0.021 0.000 0.211 224 L C 2.538 179.349 176.870 -0.100 0.000 1.089 224 L CA 1.628 56.397 54.840 -0.119 0.000 0.757 224 L CB -0.432 41.583 42.059 -0.074 0.000 0.899 224 L HN 0.328 nan 8.230 nan 0.000 0.434 225 K N -1.039 119.287 120.400 -0.124 0.000 2.217 225 K HA -0.103 4.204 4.320 -0.021 0.000 0.202 225 K C 1.976 178.550 176.600 -0.044 0.000 1.051 225 K CA 0.821 57.063 56.287 -0.075 0.000 0.952 225 K CB -0.050 32.407 32.500 -0.073 0.000 0.736 225 K HN 0.094 nan 8.250 nan 0.000 0.453 226 F N 1.681 121.378 119.950 -0.421 0.000 2.171 226 F HA -0.117 4.404 4.527 -0.010 0.000 0.300 226 F C 1.959 177.489 175.800 -0.450 0.000 1.090 226 F CA 1.163 58.725 58.000 -0.730 0.000 1.293 226 F CB -0.568 37.598 39.000 -1.390 0.000 1.013 226 F HN -0.051 nan 8.300 nan 0.000 0.486 227 R N 0.105 120.602 120.500 -0.004 0.000 2.316 227 R HA -0.070 4.257 4.340 -0.021 0.000 0.202 227 R C 1.604 177.967 176.300 0.106 0.000 1.029 227 R CA 0.546 56.756 56.100 0.183 0.000 1.018 227 R CB -0.243 30.149 30.300 0.154 0.000 0.888 227 R HN 0.265 nan 8.270 nan 0.000 0.471 228 K N 0.360 120.779 120.400 0.032 0.000 2.444 228 K HA 0.121 4.428 4.320 -0.021 0.000 0.193 228 K C 0.354 176.954 176.600 -0.001 0.000 1.024 228 K CA 0.071 56.363 56.287 0.008 0.000 1.077 228 K CB 0.265 32.752 32.500 -0.022 0.000 0.833 228 K HN 0.079 nan 8.250 nan 0.000 0.517 229 L N 0.992 122.225 121.223 0.016 0.000 2.466 229 L HA 0.087 4.414 4.340 -0.021 0.000 0.257 229 L C 0.063 176.926 176.870 -0.013 0.000 1.189 229 L CA -0.118 54.726 54.840 0.007 0.000 0.813 229 L CB 0.504 42.604 42.059 0.068 0.000 1.118 229 L HN 0.119 nan 8.230 nan 0.000 0.471 230 N N -0.328 118.360 118.700 -0.021 0.000 2.284 230 N HA 0.262 4.989 4.740 -0.021 0.000 0.300 230 N C -0.117 175.402 175.510 0.016 0.000 1.047 230 N CA -0.659 52.381 53.050 -0.016 0.000 0.821 230 N CB 1.738 40.238 38.487 0.023 0.000 1.337 230 N HN 0.359 nan 8.380 nan 0.000 0.482 231 F N 0.588 120.578 119.950 0.067 0.000 2.259 231 F HA -0.046 4.446 4.527 -0.058 0.000 0.298 231 F C 1.646 177.453 175.800 0.013 0.000 1.088 231 F CA 0.300 58.327 58.000 0.044 0.000 1.358 231 F CB -0.229 38.803 39.000 0.053 0.000 1.040 231 F HN 0.493 nan 8.300 nan 0.000 0.505 232 N N 0.852 119.673 118.700 0.203 0.000 2.467 232 N HA 0.166 4.893 4.740 -0.021 0.000 0.262 232 N C 0.430 175.977 175.510 0.061 0.000 1.234 232 N CA 0.279 53.394 53.050 0.108 0.000 0.952 232 N CB 0.926 39.466 38.487 0.089 0.000 1.158 232 N HN 0.100 nan 8.380 nan 0.000 0.463 233 G N -0.322 108.498 108.800 0.034 0.000 2.562 233 G HA2 0.123 4.070 3.960 -0.021 0.000 0.275 233 G HA3 0.123 4.070 3.960 -0.021 0.000 0.275 233 G C -0.333 174.574 174.900 0.012 0.000 1.196 233 G CA -0.559 44.550 45.100 0.014 0.000 0.908 233 G HN 0.791 nan 8.290 nan 0.000 0.524 234 E N -0.650 119.551 120.200 0.003 0.000 2.502 234 E HA 0.311 4.648 4.350 -0.021 0.000 0.261 234 E C 1.405 178.007 176.600 0.003 0.000 0.974 234 E CA 1.007 57.408 56.400 0.001 0.000 0.936 234 E CB 0.016 29.712 29.700 -0.006 0.000 0.926 234 E HN 1.139 nan 8.360 nan 0.000 0.459 235 G N 3.109 111.912 108.800 0.005 0.000 2.155 235 G HA2 -0.312 3.635 3.960 -0.021 0.000 0.257 235 G HA3 -0.312 3.635 3.960 -0.021 0.000 0.257 235 G C -0.029 174.877 174.900 0.010 0.000 0.983 235 G CA 0.623 45.726 45.100 0.006 0.000 0.676 235 G HN 0.589 nan 8.290 nan 0.000 0.528 236 E N 0.016 120.225 120.200 0.015 0.000 2.243 236 E HA 0.463 4.800 4.350 -0.021 0.000 0.260 236 E C -2.391 174.225 176.600 0.027 0.000 0.985 236 E CA -2.240 54.172 56.400 0.020 0.000 0.858 236 E CB 0.906 30.620 29.700 0.023 0.000 1.210 236 E HN 0.044 nan 8.360 nan 0.000 0.411 237 P HA -0.080 nan 4.420 nan 0.000 0.261 237 P C -0.826 176.505 177.300 0.052 0.000 1.183 237 P CA 0.516 63.638 63.100 0.038 0.000 0.761 237 P CB 0.274 31.996 31.700 0.037 0.000 0.785 238 E N 3.192 123.422 120.200 0.051 0.000 2.366 238 E HA 0.001 4.338 4.350 -0.021 0.000 0.266 238 E C -0.371 176.281 176.600 0.087 0.000 1.015 238 E CA 0.061 56.497 56.400 0.061 0.000 0.906 238 E CB 0.330 30.058 29.700 0.046 0.000 0.979 238 E HN 0.292 nan 8.360 nan 0.000 0.443 239 E N 4.775 125.049 120.200 0.123 0.000 2.255 239 E HA 0.200 4.537 4.350 -0.021 0.000 0.256 239 E C -0.622 176.073 176.600 0.159 0.000 0.887 239 E CA -0.604 55.906 56.400 0.185 0.000 0.782 239 E CB 1.229 31.093 29.700 0.273 0.000 1.214 239 E HN 0.596 nan 8.360 nan 0.000 0.417 240 L N 2.836 124.117 121.223 0.097 0.000 2.490 240 L HA 0.176 4.503 4.340 -0.021 0.000 0.274 240 L C 1.110 177.868 176.870 -0.188 0.000 1.201 240 L CA 0.275 55.119 54.840 0.006 0.000 0.869 240 L CB 0.296 42.388 42.059 0.055 0.000 1.123 240 L HN 0.393 nan 8.230 nan 0.000 0.484 241 M N 6.150 125.519 119.600 -0.386 0.000 2.383 241 M HA 0.337 4.805 4.480 -0.021 0.000 0.337 241 M C -0.830 175.328 176.300 -0.236 0.000 1.422 241 M CA -0.325 54.426 55.300 -0.916 0.000 1.333 241 M CB -0.074 32.204 32.600 -0.537 0.000 1.488 241 M HN 0.457 nan 8.290 nan 0.000 0.454 242 V N 1.058 120.826 119.914 -0.243 0.000 3.049 242 V HA 0.555 4.662 4.120 -0.021 0.000 0.309 242 V C -0.444 175.638 176.094 -0.020 0.000 1.148 242 V CA -0.979 61.317 62.300 -0.006 0.000 0.990 242 V CB 1.947 33.870 31.823 0.167 0.000 1.039 242 V HN 0.754 nan 8.190 nan 0.000 0.430 243 D N 2.262 122.667 120.400 0.008 0.000 2.699 243 D HA -0.147 4.480 4.640 -0.021 0.000 0.239 243 D C 0.170 176.273 176.300 -0.328 0.000 1.136 243 D CA 1.374 55.399 54.000 0.042 0.000 0.668 243 D CB -0.859 39.968 40.800 0.047 0.000 1.060 243 D HN 1.067 nan 8.370 nan 0.000 0.429 244 N N 0.546 118.989 118.700 -0.428 0.000 3.250 244 N HA 0.113 4.840 4.740 -0.021 0.000 0.307 244 N C -0.060 175.126 175.510 -0.541 0.000 1.355 244 N CA -0.558 51.887 53.050 -1.009 0.000 1.192 244 N CB -0.420 37.661 38.487 -0.677 0.000 1.478 244 N HN 0.462 nan 8.380 nan 0.000 0.543 245 W N -0.622 120.523 121.300 -0.258 0.000 2.950 245 W HA 0.542 5.189 4.660 -0.022 0.000 0.340 245 W C -0.756 175.894 176.519 0.220 0.000 1.139 245 W CA -1.039 56.360 57.345 0.090 0.000 1.188 245 W CB 0.904 30.404 29.460 0.066 0.000 1.426 245 W HN -0.118 nan 8.180 nan 0.000 0.531 246 R N 2.641 123.404 120.500 0.437 0.000 2.368 246 R HA 0.438 4.766 4.340 -0.021 0.000 0.302 246 R C -2.306 174.181 176.300 0.312 0.000 1.002 246 R CA -1.562 54.682 56.100 0.239 0.000 0.929 246 R CB 1.374 31.826 30.300 0.254 0.000 1.073 246 R HN 0.074 nan 8.270 nan 0.000 0.464 247 P HA -0.022 nan 4.420 nan 0.000 0.268 247 P C -1.043 176.318 177.300 0.101 0.000 1.208 247 P CA 0.025 63.268 63.100 0.238 0.000 0.777 247 P CB 0.643 32.401 31.700 0.097 0.000 0.875 248 A N 2.532 125.388 122.820 0.060 0.000 2.498 248 A HA 0.166 4.473 4.320 -0.021 0.000 0.239 248 A C 0.198 177.765 177.584 -0.028 0.000 1.068 248 A CA 0.176 52.197 52.037 -0.027 0.000 0.766 248 A CB -0.249 18.722 19.000 -0.048 0.000 1.003 248 A HN 0.422 nan 8.150 nan 0.000 0.497 249 Q N 0.567 120.339 119.800 -0.047 0.000 2.241 249 Q HA 0.481 4.808 4.340 -0.021 0.000 0.262 249 Q C -2.532 173.445 176.000 -0.039 0.000 1.014 249 Q CA -2.117 53.669 55.803 -0.028 0.000 0.885 249 Q CB 0.372 29.109 28.738 -0.002 0.000 1.311 249 Q HN 0.465 nan 8.270 nan 0.000 0.461 250 P HA 0.002 nan 4.420 nan 0.000 0.267 250 P C 0.528 177.811 177.300 -0.027 0.000 1.205 250 P CA -0.146 62.936 63.100 -0.029 0.000 0.765 250 P CB 0.509 32.198 31.700 -0.018 0.000 0.828 251 L N 3.925 125.120 121.223 -0.046 0.000 2.141 251 L HA -0.073 4.254 4.340 -0.021 0.000 0.209 251 L C 0.577 177.444 176.870 -0.005 0.000 1.094 251 L CA 1.356 56.167 54.840 -0.048 0.000 0.763 251 L CB -0.981 41.033 42.059 -0.075 0.000 0.908 251 L HN 0.384 nan 8.230 nan 0.000 0.437 252 K N 0.788 121.187 120.400 -0.002 0.000 3.451 252 K HA -0.335 3.972 4.320 -0.021 0.000 0.273 252 K C 0.565 177.177 176.600 0.020 0.000 0.944 252 K CA 0.706 56.999 56.287 0.011 0.000 0.734 252 K CB -1.821 30.692 32.500 0.021 0.000 1.437 252 K HN 0.669 nan 8.250 nan 0.000 0.454 253 N N -1.456 117.252 118.700 0.014 0.000 2.972 253 N HA -0.213 4.514 4.740 -0.021 0.000 0.225 253 N C -0.419 175.112 175.510 0.034 0.000 0.883 253 N CA 1.479 54.541 53.050 0.021 0.000 1.010 253 N CB -0.248 38.253 38.487 0.023 0.000 1.052 253 N HN 0.405 nan 8.380 nan 0.000 0.598 254 R N 1.201 121.730 120.500 0.048 0.000 2.734 254 R HA 0.163 4.490 4.340 -0.021 0.000 0.266 254 R C 0.193 176.529 176.300 0.060 0.000 1.044 254 R CA 0.388 56.534 56.100 0.076 0.000 1.128 254 R CB 0.494 30.868 30.300 0.124 0.000 1.010 254 R HN 0.216 nan 8.270 nan 0.000 0.461 255 Q N 1.631 121.478 119.800 0.078 0.000 2.309 255 Q HA 0.398 4.725 4.340 -0.021 0.000 0.264 255 Q C -1.011 175.050 176.000 0.102 0.000 1.008 255 Q CA -0.616 55.225 55.803 0.063 0.000 0.853 255 Q CB 1.407 30.178 28.738 0.055 0.000 1.314 255 Q HN 0.486 nan 8.270 nan 0.000 0.448 256 I N 3.337 123.952 120.570 0.075 0.000 2.331 256 I HA 0.325 4.482 4.170 -0.021 0.000 0.292 256 I C -0.297 175.908 176.117 0.145 0.000 0.998 256 I CA -0.496 60.882 61.300 0.129 0.000 1.267 256 I CB 1.280 39.291 38.000 0.018 0.000 1.386 256 I HN 0.419 nan 8.210 nan 0.000 0.476 257 K N 4.728 125.245 120.400 0.196 0.000 2.123 257 K HA 0.807 5.114 4.320 -0.021 0.000 0.259 257 K C -0.681 176.024 176.600 0.174 0.000 0.960 257 K CA -0.655 55.713 56.287 0.136 0.000 0.872 257 K CB 2.185 34.743 32.500 0.096 0.000 1.079 257 K HN 0.682 nan 8.250 nan 0.000 0.440 258 A N 0.571 123.408 122.820 0.028 0.000 2.355 258 A HA 0.329 4.636 4.320 -0.021 0.000 0.324 258 A C 0.354 177.787 177.584 -0.252 0.000 1.117 258 A CA -0.722 51.211 52.037 -0.173 0.000 0.785 258 A CB 1.087 19.793 19.000 -0.489 0.000 1.254 258 A HN 0.742 nan 8.150 nan 0.000 0.453 259 S N 0.229 115.707 115.700 -0.371 0.000 2.631 259 S HA 0.414 4.871 4.470 -0.021 0.000 0.217 259 S C 0.085 174.760 174.600 0.125 0.000 0.958 259 S CA 0.221 58.262 58.200 -0.265 0.000 0.920 259 S CB -0.982 61.768 63.200 -0.751 0.000 0.776 259 S HN 1.199 nan 8.310 nan 0.000 0.517 260 F N 0.000 119.958 119.950 0.013 0.000 2.286 260 F HA 0.000 4.514 4.527 -0.022 0.000 0.279 260 F CA 0.000 57.929 58.000 -0.119 0.000 1.383 260 F CB 0.000 38.872 39.000 -0.214 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574