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 1oen_1_A DATA FIRST_RESID 6 DATA SEQUENCE GLTPQELEAY GISDVHDIVY NPSYDLLYQE ELDPSLTGYE RGVLTNLGAV DATA SEQUENCE AVDTGIFTGR SPKDKYIVRD DTTRDTFWWA DKGKGKNDNK PLSPETWQHL DATA SEQUENCE KGLVTRQLSG KRLFVVDAFC GANPDTRLSV RFITEVAWQA HFVKNMFIRP DATA SEQUENCE SDEELAGFKP DFIVMNGAKC TNPQWKEQGL NSENFVAFNL TERMQLIGGT DATA SEQUENCE WYGGEMKKGM FSMMNYLLPL KGIASMHCSA NVGEAGDVAV FFGLSGSGKT DATA SEQUENCE TLSTDPARRL IGDDEHGWDD DGVFNFEGGS YAKTIKLSKE AEPEIYAAIR DATA SEQUENCE RDALLENVTV RAGGTIDFDD GSKTENTRVS YPIYHIDNIV KPVSKAGHAT DATA SEQUENCE KVIFLTADAF GVLPPVSRLT ADQTQYHFLS GFTAAAAXXX XXXXXPTPTF DATA SEQUENCE SACFGAAFLS LHPTQYAEVL VKRMQAAGAQ AYLVNTGWNG TGKRISAADT DATA SEQUENCE RAIIDAILNG SLDNAETFTL PMFNLAIPTE LPGVDTGILD PRNTYAGXXX DATA SEQUENCE WQEKAETLAK LFIDNFDKYT DTPAGAALVA AGPAL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 6 G C 0.000 174.625 174.900 -0.459 0.000 0.946 6 G CA 0.000 44.922 45.100 -0.296 0.000 0.502 7 L N -0.926 119.928 121.223 -0.615 0.000 2.333 7 L HA 0.960 5.300 4.340 -0.001 0.000 0.269 7 L C 0.621 177.363 176.870 -0.214 0.000 1.010 7 L CA -0.918 53.690 54.840 -0.387 0.000 0.818 7 L CB 1.344 43.150 42.059 -0.422 0.000 1.306 7 L HN 0.795 nan 8.230 nan 0.000 0.430 8 T N -2.060 112.405 114.554 -0.148 0.000 2.902 8 T HA 0.569 4.918 4.350 -0.001 0.000 0.280 8 T C -1.980 172.665 174.700 -0.092 0.000 0.992 8 T CA -1.697 60.342 62.100 -0.102 0.000 1.015 8 T CB 1.261 70.079 68.868 -0.083 0.000 1.044 8 T HN 0.572 nan 8.240 nan 0.000 0.520 9 P HA -0.058 nan 4.420 nan 0.000 0.218 9 P C 1.536 178.789 177.300 -0.078 0.000 1.149 9 P CA 0.840 63.905 63.100 -0.059 0.000 0.817 9 P CB 0.020 31.697 31.700 -0.039 0.000 0.785 10 Q N -0.150 119.602 119.800 -0.081 0.000 2.181 10 Q HA -0.180 4.160 4.340 -0.001 0.000 0.205 10 Q C 1.992 177.908 176.000 -0.140 0.000 0.980 10 Q CA 1.486 57.233 55.803 -0.093 0.000 0.862 10 Q CB -0.865 27.827 28.738 -0.076 0.000 0.905 10 Q HN 0.429 nan 8.270 nan 0.000 0.429 11 E N -0.317 119.792 120.200 -0.153 0.000 2.106 11 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 11 E C 1.686 178.052 176.600 -0.389 0.000 0.984 11 E CA 0.715 56.982 56.400 -0.222 0.000 0.806 11 E CB -0.049 29.555 29.700 -0.161 0.000 0.750 11 E HN 0.346 nan 8.360 nan 0.000 0.458 12 L N 0.676 121.740 121.223 -0.265 0.000 2.217 12 L HA -0.101 4.238 4.340 -0.001 0.000 0.211 12 L C 1.929 178.642 176.870 -0.260 0.000 1.107 12 L CA 0.794 55.482 54.840 -0.253 0.000 0.783 12 L CB -0.272 41.767 42.059 -0.033 0.000 0.919 12 L HN 0.093 nan 8.230 nan 0.000 0.442 13 E N 0.607 120.686 120.200 -0.201 0.000 2.338 13 E HA -0.125 4.225 4.350 -0.001 0.000 0.197 13 E C 2.203 178.704 176.600 -0.165 0.000 1.007 13 E CA 0.757 57.076 56.400 -0.135 0.000 0.849 13 E CB -0.023 29.621 29.700 -0.093 0.000 0.774 13 E HN 0.470 nan 8.360 nan 0.000 0.506 14 A N 0.599 123.233 122.820 -0.310 0.000 2.067 14 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 14 A C 1.246 178.737 177.584 -0.155 0.000 1.158 14 A CA 0.947 52.822 52.037 -0.270 0.000 0.661 14 A CB -0.397 18.383 19.000 -0.368 0.000 0.801 14 A HN 0.233 nan 8.150 nan 0.000 0.452 15 Y N -1.346 118.942 120.300 -0.021 0.000 2.511 15 Y HA 0.358 4.908 4.550 -0.001 0.000 0.279 15 Y C 1.948 177.829 175.900 -0.031 0.000 1.157 15 Y CA -0.124 57.961 58.100 -0.024 0.000 1.300 15 Y CB -0.327 38.115 38.460 -0.030 0.000 1.052 15 Y HN 0.410 nan 8.280 nan 0.000 0.529 16 G N -0.206 108.635 108.800 0.070 0.000 2.211 16 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.201 16 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.201 16 G C 0.133 175.037 174.900 0.006 0.000 0.997 16 G CA -0.267 44.848 45.100 0.025 0.000 0.652 16 G HN 0.201 nan 8.290 nan 0.000 0.500 17 I N 2.386 122.967 120.570 0.019 0.000 2.575 17 I HA 0.494 4.664 4.170 -0.001 0.000 0.285 17 I C 0.963 177.068 176.117 -0.019 0.000 1.085 17 I CA 0.449 61.749 61.300 -0.000 0.000 1.403 17 I CB 1.450 39.462 38.000 0.020 0.000 1.409 17 I HN 0.399 nan 8.210 nan 0.000 0.557 18 S N 2.616 118.302 115.700 -0.023 0.000 2.661 18 S HA 0.417 4.887 4.470 -0.001 0.000 0.285 18 S C -0.344 174.249 174.600 -0.012 0.000 1.138 18 S CA -0.718 57.471 58.200 -0.018 0.000 0.855 18 S CB 1.844 65.035 63.200 -0.015 0.000 1.136 18 S HN 0.766 nan 8.310 nan 0.000 0.484 19 D N -0.143 120.265 120.400 0.014 0.000 2.689 19 D HA -0.139 4.500 4.640 -0.001 0.000 0.237 19 D C -0.459 175.898 176.300 0.094 0.000 1.148 19 D CA 0.596 54.635 54.000 0.066 0.000 0.656 19 D CB -1.579 39.264 40.800 0.070 0.000 1.050 19 D HN 0.644 nan 8.370 nan 0.000 0.426 20 V N 2.363 122.311 119.914 0.057 0.000 2.409 20 V HA 0.012 4.132 4.120 -0.001 0.000 0.270 20 V C 1.793 177.978 176.094 0.152 0.000 1.019 20 V CA -0.106 62.220 62.300 0.044 0.000 1.066 20 V CB 0.830 32.654 31.823 0.002 0.000 1.021 20 V HN 0.311 nan 8.190 nan 0.000 0.476 21 H N 2.290 121.335 119.070 -0.042 0.000 2.299 21 H HA 0.065 4.621 4.556 -0.001 0.000 0.302 21 H C 0.727 176.023 175.328 -0.053 0.000 1.078 21 H CA 1.608 57.631 56.048 -0.042 0.000 1.323 21 H CB 0.122 29.861 29.762 -0.039 0.000 1.381 21 H HN 0.769 nan 8.280 nan 0.000 0.498 22 D N -1.394 119.045 120.400 0.065 0.000 2.803 22 D HA 0.337 4.977 4.640 -0.001 0.000 0.218 22 D C -1.276 174.978 176.300 -0.076 0.000 1.245 22 D CA -0.474 53.517 54.000 -0.016 0.000 0.821 22 D CB 1.514 42.299 40.800 -0.026 0.000 1.626 22 D HN -0.025 nan 8.370 nan 0.000 0.487 23 I N 2.416 122.941 120.570 -0.074 0.000 2.465 23 I HA 0.403 4.572 4.170 -0.001 0.000 0.291 23 I C -0.364 175.705 176.117 -0.081 0.000 1.014 23 I CA -1.343 59.905 61.300 -0.087 0.000 1.093 23 I CB 2.133 40.113 38.000 -0.034 0.000 1.267 23 I HN 0.282 nan 8.210 nan 0.000 0.431 24 V N 6.728 126.559 119.914 -0.137 0.000 2.275 24 V HA 0.397 4.516 4.120 -0.001 0.000 0.272 24 V C -1.216 174.927 176.094 0.081 0.000 1.028 24 V CA -0.391 61.877 62.300 -0.053 0.000 0.810 24 V CB 0.709 32.455 31.823 -0.130 0.000 1.043 24 V HN 0.618 nan 8.190 nan 0.000 0.453 25 Y N 5.771 126.056 120.300 -0.025 0.000 2.335 25 Y HA 0.411 4.961 4.550 -0.000 0.000 0.331 25 Y C 1.005 176.896 175.900 -0.015 0.000 1.094 25 Y CA -0.197 57.892 58.100 -0.018 0.000 1.253 25 Y CB 0.519 38.960 38.460 -0.032 0.000 1.203 25 Y HN 0.944 nan 8.280 nan 0.000 0.508 26 N N 4.742 123.122 118.700 -0.533 0.000 2.691 26 N HA -0.189 4.550 4.740 -0.001 0.000 0.277 26 N C -2.748 172.633 175.510 -0.216 0.000 1.029 26 N CA 0.691 53.468 53.050 -0.455 0.000 0.798 26 N CB -0.789 37.289 38.487 -0.681 0.000 0.922 26 N HN 0.418 nan 8.380 nan 0.000 0.562 27 P HA 0.065 nan 4.420 nan 0.000 0.269 27 P C 0.029 177.253 177.300 -0.128 0.000 1.209 27 P CA -0.259 62.814 63.100 -0.044 0.000 0.776 27 P CB 0.817 32.554 31.700 0.062 0.000 0.876 28 S N 1.899 117.551 115.700 -0.080 0.000 2.624 28 S HA 0.117 4.587 4.470 -0.001 0.000 0.263 28 S C 1.015 175.548 174.600 -0.111 0.000 1.287 28 S CA -0.244 57.898 58.200 -0.097 0.000 0.990 28 S CB -0.022 63.177 63.200 -0.001 0.000 0.950 28 S HN 0.346 nan 8.310 nan 0.000 0.561 29 Y N 0.415 120.702 120.300 -0.022 0.000 2.274 29 Y HA -0.100 4.450 4.550 -0.001 0.000 0.290 29 Y C 2.497 178.389 175.900 -0.014 0.000 1.145 29 Y CA 1.548 59.612 58.100 -0.060 0.000 1.203 29 Y CB -0.476 37.973 38.460 -0.019 0.000 0.984 29 Y HN 0.850 nan 8.280 nan 0.000 0.533 30 D N 0.050 120.543 120.400 0.155 0.000 2.104 30 D HA -0.188 4.452 4.640 -0.001 0.000 0.194 30 D C 2.280 178.667 176.300 0.145 0.000 0.994 30 D CA 1.065 55.133 54.000 0.113 0.000 0.830 30 D CB -0.069 40.776 40.800 0.075 0.000 0.959 30 D HN 0.261 nan 8.370 nan 0.000 0.452 31 L N 0.861 122.148 121.223 0.107 0.000 2.017 31 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 31 L C 2.459 179.408 176.870 0.131 0.000 1.073 31 L CA 1.058 55.966 54.840 0.114 0.000 0.745 31 L CB -0.999 41.113 42.059 0.089 0.000 0.894 31 L HN 0.119 nan 8.230 nan 0.000 0.432 32 L N -0.539 120.733 121.223 0.082 0.000 2.079 32 L HA -0.270 4.070 4.340 -0.001 0.000 0.210 32 L C 2.518 179.462 176.870 0.122 0.000 1.081 32 L CA 1.736 56.603 54.840 0.044 0.000 0.752 32 L CB -1.703 40.283 42.059 -0.120 0.000 0.896 32 L HN 0.355 nan 8.230 nan 0.000 0.433 33 Y N 0.170 120.493 120.300 0.038 0.000 2.145 33 Y HA -0.283 4.267 4.550 -0.001 0.000 0.286 33 Y C 2.664 178.611 175.900 0.079 0.000 1.145 33 Y CA 1.714 59.858 58.100 0.074 0.000 1.148 33 Y CB 0.043 38.547 38.460 0.074 0.000 0.981 33 Y HN 0.221 nan 8.280 nan 0.000 0.507 34 Q N 0.410 120.334 119.800 0.207 0.000 2.050 34 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 34 Q C 2.111 178.150 176.000 0.065 0.000 0.980 34 Q CA 1.642 57.514 55.803 0.114 0.000 0.840 34 Q CB -0.394 28.434 28.738 0.151 0.000 0.898 34 Q HN 0.585 nan 8.270 nan 0.000 0.424 35 E N 0.980 121.242 120.200 0.103 0.000 2.058 35 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 35 E C 1.876 178.526 176.600 0.083 0.000 0.997 35 E CA 0.963 57.435 56.400 0.121 0.000 0.801 35 E CB -0.066 29.736 29.700 0.170 0.000 0.746 35 E HN 0.530 nan 8.360 nan 0.000 0.450 36 E N 0.095 120.330 120.200 0.057 0.000 2.204 36 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 36 E C 1.372 177.974 176.600 0.004 0.000 0.990 36 E CA 0.433 56.870 56.400 0.063 0.000 0.821 36 E CB 0.062 29.813 29.700 0.086 0.000 0.750 36 E HN 0.034 nan 8.360 nan 0.000 0.477 37 L N 1.029 122.214 121.223 -0.064 0.000 2.611 37 L HA 0.070 4.409 4.340 -0.001 0.000 0.229 37 L C 0.212 177.068 176.870 -0.023 0.000 1.137 37 L CA 0.314 55.102 54.840 -0.086 0.000 0.901 37 L CB -0.267 41.675 42.059 -0.196 0.000 1.098 37 L HN -0.054 nan 8.230 nan 0.000 0.456 38 D N 1.193 121.603 120.400 0.017 0.000 2.434 38 D HA -0.015 4.624 4.640 -0.001 0.000 0.252 38 D C -1.220 175.098 176.300 0.030 0.000 1.185 38 D CA -1.326 52.696 54.000 0.036 0.000 0.886 38 D CB 1.116 41.955 40.800 0.066 0.000 1.148 38 D HN 0.057 nan 8.370 nan 0.000 0.483 39 P HA -0.131 nan 4.420 nan 0.000 0.228 39 P C 0.742 178.054 177.300 0.021 0.000 1.151 39 P CA 0.627 63.737 63.100 0.016 0.000 0.770 39 P CB 0.062 31.770 31.700 0.012 0.000 0.786 40 S N -1.233 114.486 115.700 0.031 0.000 2.603 40 S HA 0.071 4.541 4.470 -0.001 0.000 0.220 40 S C 0.960 175.584 174.600 0.039 0.000 0.967 40 S CA -0.273 57.947 58.200 0.033 0.000 0.920 40 S CB -0.949 62.274 63.200 0.039 0.000 0.773 40 S HN 0.059 nan 8.310 nan 0.000 0.529 41 L N 2.863 124.114 121.223 0.046 0.000 2.397 41 L HA 0.429 4.768 4.340 -0.001 0.000 0.271 41 L C 0.706 177.594 176.870 0.030 0.000 1.148 41 L CA -0.306 54.568 54.840 0.058 0.000 0.825 41 L CB 0.935 43.045 42.059 0.085 0.000 1.117 41 L HN 0.329 nan 8.230 nan 0.000 0.456 42 T N -1.053 113.512 114.554 0.019 0.000 2.864 42 T HA 0.757 5.106 4.350 -0.001 0.000 0.289 42 T C 0.381 175.032 174.700 -0.081 0.000 1.082 42 T CA -0.112 61.971 62.100 -0.028 0.000 1.009 42 T CB 1.763 70.610 68.868 -0.036 0.000 1.234 42 T HN 0.964 nan 8.240 nan 0.000 0.526 43 G N 0.617 109.317 108.800 -0.168 0.000 2.594 43 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.297 43 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.297 43 G C 0.359 175.065 174.900 -0.323 0.000 1.273 43 G CA 0.777 45.649 45.100 -0.380 0.000 0.974 43 G HN 0.933 nan 8.290 nan 0.000 0.552 44 Y N 1.624 121.712 120.300 -0.354 0.000 2.574 44 Y HA 0.116 4.666 4.550 -0.001 0.000 0.294 44 Y C 2.821 178.686 175.900 -0.058 0.000 1.142 44 Y CA 1.509 59.330 58.100 -0.465 0.000 1.314 44 Y CB -0.350 37.345 38.460 -1.276 0.000 0.991 44 Y HN 0.618 nan 8.280 nan 0.000 0.555 45 E N 0.205 120.492 120.200 0.145 0.000 2.299 45 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 45 E C 0.979 177.758 176.600 0.297 0.000 0.998 45 E CA -0.126 56.501 56.400 0.377 0.000 0.851 45 E CB 0.088 29.942 29.700 0.256 0.000 0.795 45 E HN 0.234 nan 8.360 nan 0.000 0.492 46 R N 1.005 121.585 120.500 0.133 0.000 2.585 46 R HA 0.108 4.448 4.340 -0.001 0.000 0.275 46 R C -0.244 176.078 176.300 0.037 0.000 1.018 46 R CA 0.335 56.475 56.100 0.066 0.000 1.072 46 R CB 0.496 30.801 30.300 0.008 0.000 0.953 46 R HN 0.008 nan 8.270 nan 0.000 0.419 47 G N 1.909 110.720 108.800 0.019 0.000 2.482 47 G HA2 0.487 4.447 3.960 -0.001 0.000 0.317 47 G HA3 0.487 4.447 3.960 -0.001 0.000 0.317 47 G C -1.707 173.164 174.900 -0.049 0.000 1.241 47 G CA -0.550 44.533 45.100 -0.030 0.000 0.967 47 G HN 0.516 nan 8.290 nan 0.000 0.482 48 V N 2.989 122.862 119.914 -0.068 0.000 2.588 48 V HA 0.601 4.721 4.120 -0.001 0.000 0.304 48 V C -0.792 175.266 176.094 -0.059 0.000 1.042 48 V CA -0.955 61.308 62.300 -0.061 0.000 0.877 48 V CB 1.650 33.437 31.823 -0.060 0.000 0.996 48 V HN 0.744 nan 8.190 nan 0.000 0.425 49 L N 6.752 127.945 121.223 -0.050 0.000 2.367 49 L HA 0.606 4.946 4.340 -0.001 0.000 0.275 49 L C 0.660 177.522 176.870 -0.014 0.000 1.129 49 L CA 0.948 55.774 54.840 -0.024 0.000 0.839 49 L CB 1.422 43.473 42.059 -0.014 0.000 1.133 49 L HN 0.962 nan 8.230 nan 0.000 0.453 50 T N 0.528 115.080 114.554 -0.003 0.000 2.936 50 T HA 0.290 4.640 4.350 -0.001 0.000 0.282 50 T C 1.009 175.713 174.700 0.006 0.000 1.003 50 T CA -0.068 62.021 62.100 -0.018 0.000 1.005 50 T CB 0.640 69.481 68.868 -0.044 0.000 1.097 50 T HN 0.742 nan 8.240 nan 0.000 0.532 51 N N 0.362 119.061 118.700 -0.001 0.000 2.453 51 N HA -0.039 4.701 4.740 -0.001 0.000 0.183 51 N C 1.472 176.997 175.510 0.024 0.000 1.041 51 N CA 0.501 53.560 53.050 0.016 0.000 0.900 51 N CB -0.492 38.006 38.487 0.018 0.000 0.961 51 N HN 0.572 nan 8.380 nan 0.000 0.443 52 L N -0.893 120.339 121.223 0.015 0.000 2.591 52 L HA 0.296 4.636 4.340 -0.001 0.000 0.228 52 L C 1.481 178.360 176.870 0.015 0.000 1.133 52 L CA 0.492 55.336 54.840 0.006 0.000 0.880 52 L CB -0.174 41.869 42.059 -0.027 0.000 1.033 52 L HN 0.571 nan 8.230 nan 0.000 0.450 53 G N -0.132 108.694 108.800 0.042 0.000 2.213 53 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.236 53 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.236 53 G C 0.405 175.385 174.900 0.134 0.000 0.991 53 G CA -0.005 45.143 45.100 0.080 0.000 0.629 53 G HN 0.479 nan 8.290 nan 0.000 0.517 54 A N -0.039 122.838 122.820 0.095 0.000 2.286 54 A HA 0.787 5.106 4.320 -0.001 0.000 0.286 54 A C 0.470 178.113 177.584 0.099 0.000 1.097 54 A CA 0.166 52.275 52.037 0.121 0.000 0.821 54 A CB 1.295 20.342 19.000 0.079 0.000 1.076 54 A HN 1.101 nan 8.150 nan 0.000 0.490 55 V N 0.753 120.736 119.914 0.115 0.000 2.567 55 V HA 0.573 4.692 4.120 -0.001 0.000 0.289 55 V C 0.665 176.745 176.094 -0.024 0.000 1.049 55 V CA 0.189 62.513 62.300 0.040 0.000 0.969 55 V CB 1.216 33.078 31.823 0.064 0.000 0.995 55 V HN 1.148 nan 8.190 nan 0.000 0.471 56 A N 4.422 127.196 122.820 -0.076 0.000 2.365 56 A HA 0.913 5.233 4.320 -0.001 0.000 0.318 56 A C -0.614 176.853 177.584 -0.196 0.000 1.091 56 A CA -0.492 51.466 52.037 -0.130 0.000 0.763 56 A CB 1.820 20.748 19.000 -0.121 0.000 1.248 56 A HN 1.306 nan 8.150 nan 0.000 0.442 57 V N -1.031 118.700 119.914 -0.306 0.000 3.102 57 V HA 0.791 4.910 4.120 -0.001 0.000 0.312 57 V C -1.096 174.795 176.094 -0.338 0.000 1.135 57 V CA -0.840 61.203 62.300 -0.428 0.000 1.022 57 V CB 2.164 33.399 31.823 -0.980 0.000 1.056 57 V HN 0.810 nan 8.190 nan 0.000 0.436 58 D N 1.172 121.422 120.400 -0.250 0.000 2.629 58 D HA 0.413 5.053 4.640 -0.001 0.000 0.250 58 D C 0.396 176.599 176.300 -0.162 0.000 1.126 58 D CA 0.210 54.119 54.000 -0.151 0.000 0.852 58 D CB 2.478 43.245 40.800 -0.054 0.000 1.335 58 D HN 0.988 nan 8.370 nan 0.000 0.518 59 T N 0.535 114.975 114.554 -0.190 0.000 3.186 59 T HA 0.433 4.783 4.350 -0.001 0.000 0.257 59 T C 1.161 175.521 174.700 -0.568 0.000 1.029 59 T CA 0.434 62.382 62.100 -0.254 0.000 0.916 59 T CB 0.183 69.129 68.868 0.129 0.000 1.041 59 T HN 0.639 nan 8.240 nan 0.000 0.562 60 G N 3.322 111.756 108.800 -0.609 0.000 2.591 60 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.298 60 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.298 60 G C 0.786 175.512 174.900 -0.291 0.000 1.195 60 G CA 0.416 45.243 45.100 -0.455 0.000 0.989 60 G HN 1.102 nan 8.290 nan 0.000 0.551 61 I N -1.799 118.513 120.570 -0.430 0.000 3.684 61 I HA 0.446 4.616 4.170 -0.001 0.000 0.304 61 I C 0.784 176.579 176.117 -0.537 0.000 1.278 61 I CA 0.182 61.202 61.300 -0.466 0.000 1.272 61 I CB -0.134 37.560 38.000 -0.511 0.000 1.029 61 I HN 0.111 nan 8.210 nan 0.000 0.458 62 F N 1.861 121.752 119.950 -0.098 0.000 2.626 62 F HA 0.268 4.795 4.527 -0.001 0.000 0.353 62 F C 1.618 177.404 175.800 -0.024 0.000 1.230 62 F CA -0.190 57.794 58.000 -0.026 0.000 1.298 62 F CB -0.195 38.851 39.000 0.076 0.000 1.670 62 F HN -0.092 nan 8.300 nan 0.000 0.633 63 T N 0.010 114.534 114.554 -0.051 0.000 3.043 63 T HA 0.238 4.587 4.350 -0.001 0.000 0.263 63 T C 1.086 175.540 174.700 -0.411 0.000 1.094 63 T CA 1.004 63.039 62.100 -0.107 0.000 1.127 63 T CB -0.003 68.801 68.868 -0.107 0.000 0.905 63 T HN 0.672 nan 8.240 nan 0.000 0.490 64 G N -0.199 108.220 108.800 -0.634 0.000 2.749 64 G HA2 0.589 4.548 3.960 -0.001 0.000 0.300 64 G HA3 0.589 4.548 3.960 -0.001 0.000 0.300 64 G C -1.306 173.161 174.900 -0.723 0.000 1.352 64 G CA -1.028 43.460 45.100 -1.020 0.000 0.789 64 G HN 0.089 nan 8.290 nan 0.000 0.509 65 R N -0.512 119.804 120.500 -0.307 0.000 2.738 65 R HA 0.428 4.767 4.340 -0.001 0.000 0.268 65 R C -0.382 175.949 176.300 0.051 0.000 1.062 65 R CA 0.178 56.321 56.100 0.071 0.000 1.158 65 R CB 0.596 31.035 30.300 0.231 0.000 1.046 65 R HN 0.303 nan 8.270 nan 0.000 0.493 66 S N 2.547 118.312 115.700 0.109 0.000 2.150 66 S HA 0.182 4.652 4.470 -0.001 0.000 0.171 66 S C -2.002 172.638 174.600 0.067 0.000 1.620 66 S CA -1.115 57.132 58.200 0.079 0.000 1.190 66 S CB 1.382 64.641 63.200 0.099 0.000 1.102 66 S HN 0.483 nan 8.310 nan 0.000 0.464 67 P HA -0.099 nan 4.420 nan 0.000 0.218 67 P C 1.014 178.292 177.300 -0.036 0.000 1.148 67 P CA 1.058 64.167 63.100 0.015 0.000 0.822 67 P CB 0.152 31.848 31.700 -0.008 0.000 0.784 68 K N -0.867 119.517 120.400 -0.028 0.000 2.362 68 K HA -0.066 4.254 4.320 -0.001 0.000 0.200 68 K C 0.657 177.201 176.600 -0.093 0.000 1.046 68 K CA 0.903 57.162 56.287 -0.047 0.000 0.952 68 K CB -0.207 32.293 32.500 -0.000 0.000 0.753 68 K HN 0.183 nan 8.250 nan 0.000 0.466 69 D N 0.640 121.005 120.400 -0.058 0.000 2.424 69 D HA -0.008 4.632 4.640 -0.001 0.000 0.220 69 D C -0.295 175.947 176.300 -0.097 0.000 1.150 69 D CA 0.183 54.185 54.000 0.003 0.000 0.831 69 D CB 0.403 41.282 40.800 0.131 0.000 0.981 69 D HN 0.057 nan 8.370 nan 0.000 0.500 70 K N 1.085 121.327 120.400 -0.263 0.000 2.234 70 K HA 0.269 4.589 4.320 -0.001 0.000 0.277 70 K C -1.324 175.097 176.600 -0.299 0.000 1.038 70 K CA -0.275 55.971 56.287 -0.069 0.000 0.888 70 K CB 0.534 33.091 32.500 0.095 0.000 1.091 70 K HN -0.216 nan 8.250 nan 0.000 0.467 71 Y N 3.208 123.703 120.300 0.325 0.000 2.545 71 Y HA 0.483 5.033 4.550 -0.001 0.000 0.348 71 Y C -0.585 175.518 175.900 0.340 0.000 1.002 71 Y CA -1.126 57.145 58.100 0.286 0.000 1.039 71 Y CB 1.573 40.172 38.460 0.231 0.000 1.271 71 Y HN 0.338 nan 8.280 nan 0.000 0.467 72 I N 1.589 122.398 120.570 0.398 0.000 2.498 72 I HA 0.360 4.529 4.170 -0.001 0.000 0.290 72 I C -0.770 175.461 176.117 0.190 0.000 1.032 72 I CA -0.772 60.644 61.300 0.194 0.000 1.073 72 I CB 1.900 39.732 38.000 -0.281 0.000 1.251 72 I HN 0.275 nan 8.210 nan 0.000 0.426 73 V N 5.918 125.862 119.914 0.050 0.000 2.529 73 V HA 0.118 4.238 4.120 -0.001 0.000 0.292 73 V C 0.716 176.829 176.094 0.032 0.000 1.028 73 V CA -0.179 62.113 62.300 -0.013 0.000 1.074 73 V CB 0.327 32.020 31.823 -0.218 0.000 0.958 73 V HN 0.645 nan 8.190 nan 0.000 0.481 74 R N 4.438 124.918 120.500 -0.034 0.000 2.202 74 R HA 0.430 4.769 4.340 -0.001 0.000 0.334 74 R C -0.724 175.542 176.300 -0.056 0.000 1.036 74 R CA -0.301 55.740 56.100 -0.097 0.000 0.878 74 R CB 0.501 30.475 30.300 -0.544 0.000 1.067 74 R HN 1.006 nan 8.270 nan 0.000 0.457 75 D N 1.510 121.924 120.400 0.023 0.000 2.895 75 D HA 0.132 4.771 4.640 -0.001 0.000 0.320 75 D C -0.150 176.179 176.300 0.050 0.000 1.249 75 D CA -0.619 53.383 54.000 0.003 0.000 0.997 75 D CB 0.121 40.902 40.800 -0.032 0.000 1.430 75 D HN 0.189 nan 8.370 nan 0.000 0.558 76 D N -0.830 119.591 120.400 0.035 0.000 2.221 76 D HA -0.074 4.565 4.640 -0.001 0.000 0.204 76 D C 1.590 177.943 176.300 0.088 0.000 0.982 76 D CA 1.742 55.776 54.000 0.056 0.000 0.857 76 D CB -0.354 40.469 40.800 0.037 0.000 0.934 76 D HN 0.439 nan 8.370 nan 0.000 0.475 77 T N -0.711 113.892 114.554 0.082 0.000 2.770 77 T HA -0.090 4.260 4.350 -0.001 0.000 0.263 77 T C 2.064 176.876 174.700 0.186 0.000 1.039 77 T CA 1.908 64.077 62.100 0.115 0.000 1.142 77 T CB -0.292 68.618 68.868 0.070 0.000 0.868 77 T HN 0.341 nan 8.240 nan 0.000 0.435 78 T N -0.224 114.443 114.554 0.188 0.000 3.037 78 T HA 0.212 4.562 4.350 -0.001 0.000 0.252 78 T C 1.833 176.851 174.700 0.529 0.000 1.073 78 T CA -0.006 62.276 62.100 0.303 0.000 1.091 78 T CB 0.001 68.954 68.868 0.142 0.000 0.935 78 T HN 0.169 nan 8.240 nan 0.000 0.488 79 R N 1.555 122.313 120.500 0.430 0.000 2.162 79 R HA -0.189 4.150 4.340 -0.001 0.000 0.245 79 R C 1.068 177.665 176.300 0.495 0.000 1.129 79 R CA 2.470 58.820 56.100 0.417 0.000 0.940 79 R CB -0.371 30.032 30.300 0.173 0.000 0.875 79 R HN 0.362 nan 8.270 nan 0.000 0.437 80 D N -1.772 118.827 120.400 0.333 0.000 2.349 80 D HA 0.003 4.642 4.640 -0.001 0.000 0.214 80 D C 1.264 177.716 176.300 0.253 0.000 1.063 80 D CA 1.053 55.214 54.000 0.269 0.000 0.847 80 D CB 0.854 41.755 40.800 0.169 0.000 0.933 80 D HN 0.488 nan 8.370 nan 0.000 0.513 81 T N -2.708 112.026 114.554 0.300 0.000 3.018 81 T HA 0.129 4.479 4.350 -0.001 0.000 0.246 81 T C 0.737 175.570 174.700 0.222 0.000 1.026 81 T CA -0.344 61.907 62.100 0.252 0.000 1.081 81 T CB -0.039 69.023 68.868 0.323 0.000 0.970 81 T HN -0.165 nan 8.240 nan 0.000 0.475 82 F N 1.529 121.459 119.950 -0.033 0.000 2.450 82 F HA 0.431 4.958 4.527 -0.001 0.000 0.339 82 F C -0.007 175.563 175.800 -0.384 0.000 1.146 82 F CA -1.504 56.255 58.000 -0.401 0.000 1.267 82 F CB 0.623 38.897 39.000 -1.211 0.000 1.178 82 F HN 0.236 nan 8.300 nan 0.000 0.585 83 W N 7.025 128.075 121.300 -0.417 0.000 2.085 83 W HA 0.283 4.943 4.660 -0.001 0.000 0.392 83 W C -1.233 175.255 176.519 -0.052 0.000 0.862 83 W CA -1.738 55.520 57.345 -0.146 0.000 1.542 83 W CB -0.484 28.904 29.460 -0.119 0.000 1.672 83 W HN 0.386 nan 8.180 nan 0.000 0.309 84 W N 3.453 124.854 121.300 0.169 0.000 2.158 84 W HA 0.309 4.969 4.660 -0.001 0.000 0.339 84 W C 1.419 177.825 176.519 -0.189 0.000 1.294 84 W CA 0.030 57.397 57.345 0.036 0.000 1.231 84 W CB 0.597 30.104 29.460 0.077 0.000 1.143 84 W HN 0.470 nan 8.180 nan 0.000 0.571 85 A N 1.549 124.456 122.820 0.146 0.000 2.206 85 A HA -0.131 4.189 4.320 -0.001 0.000 0.211 85 A C 1.331 178.916 177.584 0.002 0.000 1.158 85 A CA 1.492 53.499 52.037 -0.050 0.000 0.761 85 A CB -0.472 18.515 19.000 -0.023 0.000 0.801 85 A HN 0.690 nan 8.150 nan 0.000 0.473 86 D N -1.781 118.669 120.400 0.083 0.000 2.500 86 D HA 0.102 4.742 4.640 -0.001 0.000 0.217 86 D C 0.147 176.479 176.300 0.052 0.000 1.159 86 D CA 0.054 54.079 54.000 0.041 0.000 0.828 86 D CB 0.159 40.967 40.800 0.013 0.000 1.039 86 D HN 0.047 nan 8.370 nan 0.000 0.512 87 K N 0.492 120.961 120.400 0.116 0.000 2.221 87 K HA 0.531 4.851 4.320 -0.001 0.000 0.243 87 K C 1.119 177.795 176.600 0.128 0.000 0.968 87 K CA -0.150 56.213 56.287 0.126 0.000 0.846 87 K CB 1.739 34.365 32.500 0.209 0.000 1.141 87 K HN 0.089 nan 8.250 nan 0.000 0.434 88 G N 2.217 111.083 108.800 0.110 0.000 2.793 88 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.334 88 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.334 88 G C 0.549 175.497 174.900 0.080 0.000 1.186 88 G CA 0.902 46.066 45.100 0.106 0.000 0.960 88 G HN 0.586 nan 8.290 nan 0.000 0.562 89 K N 1.517 121.979 120.400 0.103 0.000 2.438 89 K HA 0.422 4.741 4.320 -0.001 0.000 0.206 89 K C 1.656 178.267 176.600 0.018 0.000 1.081 89 K CA 0.806 57.125 56.287 0.054 0.000 1.053 89 K CB 1.030 33.558 32.500 0.047 0.000 0.908 89 K HN 1.369 nan 8.250 nan 0.000 0.556 90 G N 2.943 111.743 108.800 -0.001 0.000 2.660 90 G HA2 -0.460 3.499 3.960 -0.001 0.000 0.321 90 G HA3 -0.460 3.499 3.960 -0.001 0.000 0.321 90 G C 0.098 174.841 174.900 -0.262 0.000 1.246 90 G CA 1.053 46.066 45.100 -0.145 0.000 1.000 90 G HN 0.289 nan 8.290 nan 0.000 0.550 91 K N -0.400 119.872 120.400 -0.212 0.000 3.241 91 K HA -0.131 4.188 4.320 -0.001 0.000 0.270 91 K C -0.161 176.222 176.600 -0.362 0.000 1.118 91 K CA 2.313 58.489 56.287 -0.186 0.000 0.792 91 K CB -1.755 30.714 32.500 -0.052 0.000 1.283 91 K HN 2.201 nan 8.250 nan 0.000 0.480 92 N N -1.745 116.708 118.700 -0.412 0.000 3.227 92 N HA 0.325 5.065 4.740 -0.001 0.000 0.241 92 N C -0.840 174.519 175.510 -0.251 0.000 1.480 92 N CA -0.461 52.321 53.050 -0.447 0.000 0.886 92 N CB 0.454 38.337 38.487 -1.006 0.000 1.406 92 N HN -0.067 nan 8.380 nan 0.000 0.514 93 D N -0.875 119.419 120.400 -0.176 0.000 2.328 93 D HA 0.059 4.699 4.640 -0.001 0.000 0.221 93 D C -0.545 175.732 176.300 -0.039 0.000 1.072 93 D CA 0.211 54.154 54.000 -0.095 0.000 0.850 93 D CB -0.417 40.339 40.800 -0.073 0.000 0.922 93 D HN 0.490 nan 8.370 nan 0.000 0.516 94 N N 1.857 120.541 118.700 -0.026 0.000 3.103 94 N HA 0.026 4.766 4.740 -0.001 0.000 0.305 94 N C -0.312 175.349 175.510 0.252 0.000 1.232 94 N CA 0.082 53.202 53.050 0.117 0.000 1.190 94 N CB 0.261 38.840 38.487 0.153 0.000 1.461 94 N HN -0.054 nan 8.380 nan 0.000 0.538 95 K N 2.427 122.940 120.400 0.188 0.000 2.339 95 K HA 0.157 4.476 4.320 -0.001 0.000 0.286 95 K C -2.152 174.690 176.600 0.404 0.000 1.050 95 K CA -1.450 54.990 56.287 0.256 0.000 0.956 95 K CB 0.559 33.152 32.500 0.156 0.000 0.990 95 K HN 0.209 nan 8.250 nan 0.000 0.475 96 P HA 0.079 nan 4.420 nan 0.000 0.274 96 P C -1.037 176.328 177.300 0.108 0.000 1.231 96 P CA -0.441 62.691 63.100 0.054 0.000 0.790 96 P CB 0.839 32.264 31.700 -0.459 0.000 0.951 97 L N 2.036 123.299 121.223 0.067 0.000 2.401 97 L HA 0.435 4.775 4.340 -0.001 0.000 0.266 97 L C -0.153 176.712 176.870 -0.009 0.000 0.991 97 L CA -0.463 54.401 54.840 0.040 0.000 0.818 97 L CB 2.056 44.189 42.059 0.124 0.000 1.321 97 L HN 0.466 nan 8.230 nan 0.000 0.413 98 S N 3.007 118.694 115.700 -0.021 0.000 2.584 98 S HA 0.465 4.934 4.470 -0.001 0.000 0.273 98 S C -2.106 172.517 174.600 0.038 0.000 1.311 98 S CA -0.888 57.299 58.200 -0.020 0.000 1.034 98 S CB 0.998 64.178 63.200 -0.033 0.000 0.939 98 S HN 0.613 nan 8.310 nan 0.000 0.513 99 P HA -0.163 nan 4.420 nan 0.000 0.218 99 P C 1.703 179.085 177.300 0.137 0.000 1.148 99 P CA 1.191 64.339 63.100 0.079 0.000 0.822 99 P CB 0.016 31.729 31.700 0.021 0.000 0.784 100 E N -0.793 119.447 120.200 0.067 0.000 2.072 100 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 100 E C 1.395 178.027 176.600 0.053 0.000 0.985 100 E CA 1.714 58.144 56.400 0.050 0.000 0.801 100 E CB -1.743 27.960 29.700 0.005 0.000 0.750 100 E HN 0.140 nan 8.360 nan 0.000 0.452 101 T N 1.184 115.762 114.554 0.039 0.000 2.867 101 T HA -0.133 4.216 4.350 -0.001 0.000 0.268 101 T C 1.248 175.965 174.700 0.028 0.000 1.057 101 T CA 1.127 63.236 62.100 0.014 0.000 1.136 101 T CB -0.504 68.339 68.868 -0.042 0.000 0.874 101 T HN 0.403 nan 8.240 nan 0.000 0.466 102 W N 2.197 123.453 121.300 -0.075 0.000 2.335 102 W HA -0.187 4.473 4.660 -0.001 0.000 0.311 102 W C 1.657 178.129 176.519 -0.078 0.000 1.213 102 W CA 1.134 58.430 57.345 -0.083 0.000 1.274 102 W CB -0.286 29.143 29.460 -0.051 0.000 1.148 102 W HN 0.206 nan 8.180 nan 0.000 0.498 103 Q N -0.281 119.497 119.800 -0.037 0.000 2.181 103 Q HA -0.254 4.086 4.340 -0.001 0.000 0.205 103 Q C 1.923 177.811 176.000 -0.188 0.000 0.980 103 Q CA 2.149 57.875 55.803 -0.129 0.000 0.862 103 Q CB -1.081 27.681 28.738 0.040 0.000 0.905 103 Q HN 0.611 nan 8.270 nan 0.000 0.429 104 H N 0.661 119.597 119.070 -0.224 0.000 2.333 104 H HA 0.032 4.587 4.556 -0.001 0.000 0.302 104 H C 1.972 177.102 175.328 -0.329 0.000 1.075 104 H CA 1.244 57.158 56.048 -0.223 0.000 1.348 104 H CB -0.175 29.480 29.762 -0.178 0.000 1.393 104 H HN 0.093 nan 8.280 nan 0.000 0.509 105 L N 0.196 121.046 121.223 -0.621 0.000 2.056 105 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 105 L C 2.656 179.118 176.870 -0.680 0.000 1.078 105 L CA 1.742 56.064 54.840 -0.864 0.000 0.749 105 L CB -0.466 41.001 42.059 -0.987 0.000 0.901 105 L HN 0.294 nan 8.230 nan 0.000 0.433 106 K N 0.502 120.439 120.400 -0.772 0.000 2.057 106 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 106 K C 2.066 178.444 176.600 -0.369 0.000 1.049 106 K CA 1.448 57.343 56.287 -0.652 0.000 0.931 106 K CB -0.301 31.704 32.500 -0.825 0.000 0.714 106 K HN 0.291 nan 8.250 nan 0.000 0.440 107 G N 1.313 109.912 108.800 -0.335 0.000 2.422 107 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 107 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 107 G C 1.479 176.254 174.900 -0.208 0.000 1.146 107 G CA 0.755 45.724 45.100 -0.218 0.000 0.769 107 G HN 0.223 nan 8.290 nan 0.000 0.547 108 L N 0.145 121.193 121.223 -0.292 0.000 2.046 108 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 108 L C 2.984 179.789 176.870 -0.109 0.000 1.077 108 L CA 0.560 55.280 54.840 -0.200 0.000 0.747 108 L CB -0.440 41.478 42.059 -0.235 0.000 0.896 108 L HN 0.105 nan 8.230 nan 0.000 0.432 109 V N -0.352 119.496 119.914 -0.109 0.000 2.323 109 V HA -0.248 3.872 4.120 -0.001 0.000 0.244 109 V C 2.725 178.761 176.094 -0.097 0.000 1.041 109 V CA 2.244 64.490 62.300 -0.091 0.000 1.025 109 V CB -0.978 30.788 31.823 -0.096 0.000 0.656 109 V HN 0.663 nan 8.190 nan 0.000 0.451 110 T N -0.946 113.546 114.554 -0.103 0.000 2.788 110 T HA -0.230 4.119 4.350 -0.001 0.000 0.268 110 T C 1.953 176.616 174.700 -0.062 0.000 1.044 110 T CA 1.386 63.445 62.100 -0.069 0.000 1.139 110 T CB -0.368 68.468 68.868 -0.053 0.000 0.867 110 T HN 0.412 nan 8.240 nan 0.000 0.454 111 R N 0.757 121.215 120.500 -0.071 0.000 2.092 111 R HA -0.004 4.336 4.340 -0.001 0.000 0.231 111 R C 2.753 179.019 176.300 -0.058 0.000 1.119 111 R CA 1.371 57.436 56.100 -0.058 0.000 0.970 111 R CB -0.363 29.904 30.300 -0.056 0.000 0.864 111 R HN 0.389 nan 8.270 nan 0.000 0.440 112 Q N 1.165 120.926 119.800 -0.064 0.000 2.124 112 Q HA -0.071 4.269 4.340 -0.001 0.000 0.202 112 Q C 1.584 177.540 176.000 -0.072 0.000 0.977 112 Q CA 1.535 57.299 55.803 -0.065 0.000 0.850 112 Q CB -0.047 28.645 28.738 -0.076 0.000 0.901 112 Q HN 0.360 nan 8.270 nan 0.000 0.429 113 L N 0.055 121.234 121.223 -0.074 0.000 2.558 113 L HA 0.191 4.530 4.340 -0.001 0.000 0.225 113 L C 0.385 177.209 176.870 -0.076 0.000 1.128 113 L CA -0.280 54.517 54.840 -0.071 0.000 0.868 113 L CB 0.058 42.082 42.059 -0.058 0.000 1.006 113 L HN -0.052 nan 8.230 nan 0.000 0.454 114 S N 0.096 115.751 115.700 -0.075 0.000 2.565 114 S HA 0.394 4.863 4.470 -0.001 0.000 0.276 114 S C 1.137 175.654 174.600 -0.138 0.000 1.326 114 S CA 0.239 58.390 58.200 -0.082 0.000 1.045 114 S CB 1.208 64.374 63.200 -0.056 0.000 0.918 114 S HN 0.518 nan 8.310 nan 0.000 0.505 115 G N 1.819 110.502 108.800 -0.195 0.000 2.160 115 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.251 115 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.251 115 G C -0.132 174.342 174.900 -0.711 0.000 1.008 115 G CA 0.129 44.970 45.100 -0.433 0.000 0.724 115 G HN 0.477 nan 8.290 nan 0.000 0.514 116 K N -0.918 119.224 120.400 -0.431 0.000 2.346 116 K HA 0.583 4.902 4.320 -0.001 0.000 0.238 116 K C 0.141 176.630 176.600 -0.184 0.000 1.039 116 K CA -1.204 54.908 56.287 -0.292 0.000 0.861 116 K CB 1.424 33.837 32.500 -0.144 0.000 1.278 116 K HN 0.236 nan 8.250 nan 0.000 0.460 117 R N 1.364 121.798 120.500 -0.111 0.000 2.254 117 R HA 0.283 4.622 4.340 -0.001 0.000 0.318 117 R C -0.869 175.312 176.300 -0.197 0.000 1.031 117 R CA -0.474 55.550 56.100 -0.125 0.000 0.905 117 R CB 0.320 30.548 30.300 -0.120 0.000 1.050 117 R HN 0.218 nan 8.270 nan 0.000 0.456 118 L N 5.220 126.312 121.223 -0.219 0.000 2.334 118 L HA 0.506 4.846 4.340 -0.001 0.000 0.273 118 L C -0.844 175.842 176.870 -0.307 0.000 1.013 118 L CA -0.690 54.046 54.840 -0.174 0.000 0.816 118 L CB 1.435 43.462 42.059 -0.053 0.000 1.278 118 L HN 0.578 nan 8.230 nan 0.000 0.431 119 F N 1.745 121.699 119.950 0.007 0.000 2.427 119 F HA 0.574 5.101 4.527 -0.001 0.000 0.346 119 F C 0.117 175.936 175.800 0.032 0.000 1.120 119 F CA -0.763 57.246 58.000 0.014 0.000 1.033 119 F CB 1.619 40.613 39.000 -0.009 0.000 1.126 119 F HN -0.037 nan 8.300 nan 0.000 0.462 120 V N 4.652 124.685 119.914 0.199 0.000 2.444 120 V HA 0.510 4.629 4.120 -0.001 0.000 0.294 120 V C -0.680 175.468 176.094 0.090 0.000 1.022 120 V CA -0.794 61.616 62.300 0.183 0.000 0.850 120 V CB 1.867 33.843 31.823 0.255 0.000 0.992 120 V HN 0.471 nan 8.190 nan 0.000 0.426 121 V N 3.859 123.817 119.914 0.073 0.000 2.407 121 V HA 0.463 4.583 4.120 -0.001 0.000 0.291 121 V C -0.729 175.346 176.094 -0.031 0.000 1.018 121 V CA -0.665 61.609 62.300 -0.044 0.000 0.842 121 V CB 1.804 33.618 31.823 -0.014 0.000 0.996 121 V HN 0.789 nan 8.190 nan 0.000 0.426 122 D N 3.762 123.972 120.400 -0.317 0.000 2.177 122 D HA 0.823 5.463 4.640 -0.001 0.000 0.247 122 D C 0.082 176.091 176.300 -0.485 0.000 1.063 122 D CA 0.306 53.956 54.000 -0.583 0.000 0.867 122 D CB 2.167 42.200 40.800 -1.277 0.000 1.168 122 D HN 0.806 nan 8.370 nan 0.000 0.445 123 A N 1.434 124.096 122.820 -0.264 0.000 2.568 123 A HA 0.740 5.059 4.320 -0.001 0.000 0.291 123 A C -1.674 175.858 177.584 -0.086 0.000 1.159 123 A CA -0.692 51.272 52.037 -0.123 0.000 0.679 123 A CB 0.927 20.024 19.000 0.162 0.000 1.285 123 A HN 0.324 nan 8.150 nan 0.000 0.428 124 F N -0.708 119.439 119.950 0.327 0.000 2.522 124 F HA 0.632 5.158 4.527 -0.001 0.000 0.324 124 F C 0.236 176.229 175.800 0.322 0.000 1.077 124 F CA -0.868 57.302 58.000 0.284 0.000 0.944 124 F CB 2.054 41.188 39.000 0.224 0.000 1.175 124 F HN 0.596 nan 8.300 nan 0.000 0.468 125 C N 2.580 122.159 119.300 0.465 0.000 2.316 125 C HA 0.847 5.306 4.460 -0.001 0.000 0.324 125 C C -0.123 175.029 174.990 0.270 0.000 1.226 125 C CA -0.031 59.233 59.018 0.410 0.000 1.450 125 C CB -0.609 27.317 27.740 0.310 0.000 2.123 125 C HN 1.186 nan 8.230 nan 0.000 0.454 126 G N 4.374 113.381 108.800 0.346 0.000 3.187 126 G HA2 0.375 4.335 3.960 -0.001 0.000 0.682 126 G HA3 0.375 4.335 3.960 -0.001 0.000 0.682 126 G C 0.139 175.161 174.900 0.204 0.000 1.266 126 G CA -0.182 45.151 45.100 0.387 0.000 0.902 126 G HN 1.645 nan 8.290 nan 0.000 0.589 127 A N 1.894 124.868 122.820 0.256 0.000 2.123 127 A HA 0.270 4.590 4.320 -0.001 0.000 0.214 127 A C 1.095 178.631 177.584 -0.081 0.000 1.152 127 A CA 1.134 53.235 52.037 0.107 0.000 0.728 127 A CB -0.008 19.110 19.000 0.198 0.000 0.814 127 A HN 0.797 nan 8.150 nan 0.000 0.464 128 N N 0.264 118.770 118.700 -0.324 0.000 2.414 128 N HA 0.220 4.960 4.740 -0.001 0.000 0.256 128 N C -2.104 173.221 175.510 -0.309 0.000 1.029 128 N CA -1.790 51.057 53.050 -0.339 0.000 0.948 128 N CB 1.375 39.554 38.487 -0.513 0.000 1.102 128 N HN -0.103 nan 8.380 nan 0.000 0.496 129 P HA -0.177 nan 4.420 nan 0.000 0.216 129 P C 0.323 177.510 177.300 -0.188 0.000 1.157 129 P CA 1.232 64.190 63.100 -0.238 0.000 0.880 129 P CB 0.264 31.855 31.700 -0.182 0.000 0.791 130 D N -1.850 118.462 120.400 -0.147 0.000 2.263 130 D HA -0.075 4.565 4.640 -0.001 0.000 0.208 130 D C 1.465 177.705 176.300 -0.099 0.000 0.971 130 D CA 1.642 55.582 54.000 -0.100 0.000 0.867 130 D CB -0.493 40.269 40.800 -0.063 0.000 0.929 130 D HN 0.329 nan 8.370 nan 0.000 0.492 131 T N -2.544 111.912 114.554 -0.163 0.000 3.091 131 T HA 0.132 4.482 4.350 -0.001 0.000 0.277 131 T C 0.783 175.410 174.700 -0.120 0.000 0.996 131 T CA -0.709 61.316 62.100 -0.125 0.000 0.897 131 T CB 0.472 69.267 68.868 -0.122 0.000 1.109 131 T HN 0.107 nan 8.240 nan 0.000 0.534 132 R N 0.900 121.311 120.500 -0.149 0.000 2.707 132 R HA 0.562 4.902 4.340 -0.001 0.000 0.270 132 R C -0.496 175.827 176.300 0.039 0.000 1.083 132 R CA -0.838 55.226 56.100 -0.060 0.000 1.182 132 R CB 0.521 30.762 30.300 -0.100 0.000 1.084 132 R HN 0.159 nan 8.270 nan 0.000 0.528 133 L N 1.619 122.912 121.223 0.115 0.000 2.322 133 L HA 0.307 4.646 4.340 -0.001 0.000 0.281 133 L C -0.806 176.202 176.870 0.230 0.000 1.014 133 L CA -0.449 54.465 54.840 0.124 0.000 0.815 133 L CB 2.168 44.267 42.059 0.067 0.000 1.247 133 L HN 0.825 nan 8.230 nan 0.000 0.421 134 S N 3.485 119.275 115.700 0.150 0.000 2.475 134 S HA 0.573 5.042 4.470 -0.001 0.000 0.281 134 S C -0.279 174.378 174.600 0.094 0.000 1.198 134 S CA -0.488 57.753 58.200 0.068 0.000 1.063 134 S CB 1.409 64.346 63.200 -0.437 0.000 0.972 134 S HN 0.387 nan 8.310 nan 0.000 0.486 135 V N 3.827 123.844 119.914 0.171 0.000 2.604 135 V HA 0.569 4.689 4.120 -0.001 0.000 0.305 135 V C -0.038 175.999 176.094 -0.094 0.000 1.043 135 V CA -1.018 61.246 62.300 -0.061 0.000 0.888 135 V CB 1.830 33.420 31.823 -0.389 0.000 0.995 135 V HN 0.804 nan 8.190 nan 0.000 0.429 136 R N 2.988 123.361 120.500 -0.212 0.000 2.387 136 R HA 0.660 5.000 4.340 -0.001 0.000 0.314 136 R C -1.864 174.215 176.300 -0.368 0.000 0.958 136 R CA -0.375 55.639 56.100 -0.142 0.000 0.846 136 R CB 1.014 31.330 30.300 0.027 0.000 1.147 136 R HN 0.550 nan 8.270 nan 0.000 0.447 137 F N 5.180 125.099 119.950 -0.052 0.000 2.469 137 F HA 0.515 5.041 4.527 -0.000 0.000 0.332 137 F C 0.001 175.785 175.800 -0.027 0.000 1.103 137 F CA -0.773 57.193 58.000 -0.057 0.000 0.979 137 F CB 1.695 40.652 39.000 -0.072 0.000 1.137 137 F HN 0.252 nan 8.300 nan 0.000 0.463 138 I N 2.584 123.226 120.570 0.120 0.000 2.447 138 I HA 0.530 4.699 4.170 -0.001 0.000 0.287 138 I C -0.482 175.661 176.117 0.044 0.000 1.023 138 I CA -0.452 60.897 61.300 0.081 0.000 1.083 138 I CB 2.161 40.182 38.000 0.035 0.000 1.245 138 I HN 0.684 nan 8.210 nan 0.000 0.434 139 T N 0.683 115.278 114.554 0.068 0.000 2.864 139 T HA 0.391 4.741 4.350 -0.001 0.000 0.299 139 T C 0.013 174.775 174.700 0.102 0.000 1.166 139 T CA -0.715 61.386 62.100 0.001 0.000 1.007 139 T CB 2.019 70.838 68.868 -0.082 0.000 1.219 139 T HN 0.760 nan 8.240 nan 0.000 0.506 140 E N 0.176 120.394 120.200 0.029 0.000 2.501 140 E HA 0.418 4.768 4.350 -0.001 0.000 0.201 140 E C -0.414 176.298 176.600 0.188 0.000 1.016 140 E CA -0.470 56.006 56.400 0.127 0.000 0.920 140 E CB 0.601 30.308 29.700 0.013 0.000 1.023 140 E HN 0.352 nan 8.360 nan 0.000 0.474 141 V N 1.578 121.485 119.914 -0.010 0.000 2.448 141 V HA 0.395 4.514 4.120 -0.001 0.000 0.295 141 V C 1.087 176.863 176.094 -0.531 0.000 1.025 141 V CA -0.166 62.020 62.300 -0.191 0.000 0.859 141 V CB 1.344 32.952 31.823 -0.359 0.000 0.988 141 V HN 0.303 nan 8.190 nan 0.000 0.431 142 A N 6.075 128.491 122.820 -0.673 0.000 1.883 142 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 142 A C 1.824 179.216 177.584 -0.320 0.000 1.186 142 A CA 2.232 53.708 52.037 -0.935 0.000 0.624 142 A CB -0.538 18.155 19.000 -0.512 0.000 0.822 142 A HN 1.079 nan 8.150 nan 0.000 0.444 143 W N -0.053 121.178 121.300 -0.115 0.000 2.392 143 W HA -0.164 4.495 4.660 -0.000 0.000 0.279 143 W C 1.456 177.992 176.519 0.027 0.000 1.225 143 W CA 1.031 58.391 57.345 0.025 0.000 1.233 143 W CB -0.736 28.759 29.460 0.059 0.000 1.122 143 W HN 0.457 nan 8.180 nan 0.000 0.561 144 Q N 1.101 120.672 119.800 -0.383 0.000 2.123 144 Q HA -0.070 4.270 4.340 -0.001 0.000 0.199 144 Q C 2.779 178.712 176.000 -0.112 0.000 0.966 144 Q CA 1.844 57.417 55.803 -0.382 0.000 0.845 144 Q CB -0.380 27.967 28.738 -0.651 0.000 0.907 144 Q HN 0.349 nan 8.270 nan 0.000 0.439 145 A N 0.647 123.367 122.820 -0.166 0.000 1.930 145 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 145 A C 1.878 179.469 177.584 0.012 0.000 1.175 145 A CA 1.582 53.558 52.037 -0.101 0.000 0.627 145 A CB -0.644 18.247 19.000 -0.182 0.000 0.815 145 A HN 0.357 nan 8.150 nan 0.000 0.443 146 H N -0.991 118.059 119.070 -0.033 0.000 2.321 146 H HA -0.148 4.408 4.556 -0.001 0.000 0.300 146 H C 1.730 177.111 175.328 0.088 0.000 1.087 146 H CA 1.755 57.834 56.048 0.052 0.000 1.319 146 H CB -0.724 29.130 29.762 0.153 0.000 1.379 146 H HN 0.460 nan 8.280 nan 0.000 0.501 147 F N 1.092 121.086 119.950 0.073 0.000 2.095 147 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 147 F C 2.593 178.330 175.800 -0.105 0.000 1.104 147 F CA 2.337 60.305 58.000 -0.053 0.000 1.232 147 F CB -0.600 38.388 39.000 -0.020 0.000 0.987 147 F HN 0.097 nan 8.300 nan 0.000 0.475 148 V N -1.251 118.681 119.914 0.029 0.000 2.626 148 V HA -0.197 3.923 4.120 -0.001 0.000 0.252 148 V C 2.272 178.309 176.094 -0.095 0.000 1.067 148 V CA 2.048 64.256 62.300 -0.153 0.000 1.081 148 V CB -1.073 30.318 31.823 -0.720 0.000 0.686 148 V HN 0.443 nan 8.190 nan 0.000 0.468 149 K N 0.562 120.921 120.400 -0.069 0.000 2.057 149 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 149 K C 2.085 178.683 176.600 -0.003 0.000 1.050 149 K CA 1.861 58.113 56.287 -0.058 0.000 0.935 149 K CB -0.164 32.243 32.500 -0.156 0.000 0.715 149 K HN 0.526 nan 8.250 nan 0.000 0.439 150 N N 0.327 119.018 118.700 -0.015 0.000 2.106 150 N HA -0.105 4.635 4.740 -0.001 0.000 0.188 150 N C 1.619 176.959 175.510 -0.284 0.000 1.029 150 N CA 1.287 54.279 53.050 -0.097 0.000 0.848 150 N CB -0.119 38.236 38.487 -0.220 0.000 1.007 150 N HN 0.190 nan 8.380 nan 0.000 0.423 151 M N -0.468 118.832 119.600 -0.500 0.000 2.394 151 M HA 0.102 4.581 4.480 -0.001 0.000 0.264 151 M C -0.001 175.858 176.300 -0.735 0.000 1.073 151 M CA 0.580 55.449 55.300 -0.717 0.000 1.111 151 M CB -0.677 31.267 32.600 -1.093 0.000 1.401 151 M HN -0.091 nan 8.290 nan 0.000 0.448 152 F N -0.687 119.183 119.950 -0.133 0.000 2.557 152 F HA 0.494 5.021 4.527 -0.000 0.000 0.336 152 F C 0.538 176.378 175.800 0.066 0.000 1.058 152 F CA -1.289 56.720 58.000 0.015 0.000 0.988 152 F CB 0.704 39.758 39.000 0.089 0.000 1.275 152 F HN -0.270 nan 8.300 nan 0.000 0.488 153 I N 2.023 122.800 120.570 0.344 0.000 2.452 153 I HA 0.167 4.337 4.170 -0.001 0.000 0.287 153 I C -0.199 176.098 176.117 0.299 0.000 1.079 153 I CA -0.200 61.284 61.300 0.307 0.000 1.387 153 I CB 0.405 38.620 38.000 0.358 0.000 1.404 153 I HN 0.373 nan 8.210 nan 0.000 0.522 154 R N 7.160 127.792 120.500 0.220 0.000 2.316 154 R HA 0.308 4.648 4.340 -0.001 0.000 0.314 154 R C -2.312 174.104 176.300 0.193 0.000 1.069 154 R CA -1.341 54.844 56.100 0.143 0.000 0.959 154 R CB -0.156 30.210 30.300 0.111 0.000 0.987 154 R HN 0.331 nan 8.270 nan 0.000 0.446 155 P HA 0.045 nan 4.420 nan 0.000 0.274 155 P C -0.547 176.850 177.300 0.162 0.000 1.237 155 P CA -0.489 62.769 63.100 0.263 0.000 0.793 155 P CB 0.978 32.739 31.700 0.102 0.000 0.977 156 S N -0.168 115.648 115.700 0.194 0.000 2.669 156 S HA 0.194 4.664 4.470 -0.001 0.000 0.270 156 S C 0.757 175.424 174.600 0.112 0.000 1.225 156 S CA -0.502 57.772 58.200 0.123 0.000 0.991 156 S CB 0.533 63.803 63.200 0.116 0.000 0.987 156 S HN 0.337 nan 8.310 nan 0.000 0.552 157 D N 0.568 121.017 120.400 0.081 0.000 2.182 157 D HA -0.137 4.503 4.640 -0.001 0.000 0.201 157 D C 1.633 177.995 176.300 0.103 0.000 0.986 157 D CA 1.368 55.416 54.000 0.080 0.000 0.847 157 D CB -0.152 40.686 40.800 0.063 0.000 0.942 157 D HN 0.841 nan 8.370 nan 0.000 0.467 158 E N 0.789 121.051 120.200 0.104 0.000 2.047 158 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 158 E C 1.692 178.382 176.600 0.150 0.000 0.987 158 E CA 0.749 57.214 56.400 0.108 0.000 0.799 158 E CB 0.179 29.932 29.700 0.089 0.000 0.752 158 E HN 0.286 nan 8.360 nan 0.000 0.449 159 E N 0.117 120.435 120.200 0.197 0.000 2.150 159 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 159 E C 2.001 178.809 176.600 0.347 0.000 0.985 159 E CA 0.416 56.999 56.400 0.306 0.000 0.814 159 E CB 0.054 30.020 29.700 0.444 0.000 0.752 159 E HN 0.186 nan 8.360 nan 0.000 0.466 160 L N 0.682 122.054 121.223 0.248 0.000 2.201 160 L HA -0.077 4.262 4.340 -0.001 0.000 0.212 160 L C 2.184 179.198 176.870 0.239 0.000 1.105 160 L CA 1.360 56.331 54.840 0.217 0.000 0.775 160 L CB -0.858 41.274 42.059 0.122 0.000 0.913 160 L HN 0.035 nan 8.230 nan 0.000 0.440 161 A N -0.837 122.096 122.820 0.189 0.000 1.902 161 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 161 A C 1.946 179.624 177.584 0.158 0.000 1.181 161 A CA 1.561 53.687 52.037 0.147 0.000 0.623 161 A CB -1.015 18.052 19.000 0.111 0.000 0.818 161 A HN 0.429 nan 8.150 nan 0.000 0.443 162 G N -1.887 107.023 108.800 0.183 0.000 3.702 162 G HA2 0.397 4.356 3.960 -0.001 0.000 0.288 162 G HA3 0.397 4.356 3.960 -0.001 0.000 0.288 162 G C -0.177 174.837 174.900 0.191 0.000 1.193 162 G CA -0.472 44.721 45.100 0.155 0.000 0.952 162 G HN 0.252 nan 8.290 nan 0.000 0.544 163 F N 1.446 121.460 119.950 0.106 0.000 2.456 163 F HA 0.473 5.000 4.527 -0.001 0.000 0.358 163 F C 0.545 176.392 175.800 0.078 0.000 1.095 163 F CA -0.237 57.824 58.000 0.101 0.000 1.216 163 F CB 0.985 40.035 39.000 0.083 0.000 1.125 163 F HN -0.034 nan 8.300 nan 0.000 0.549 164 K N 8.676 128.878 120.400 -0.331 0.000 2.668 164 K HA 0.351 4.670 4.320 -0.001 0.000 0.246 164 K C -2.902 173.497 176.600 -0.334 0.000 0.976 164 K CA -2.015 54.184 56.287 -0.147 0.000 0.902 164 K CB 1.450 33.903 32.500 -0.079 0.000 1.172 164 K HN 0.268 nan 8.250 nan 0.000 0.452 165 P HA 0.055 nan 4.420 nan 0.000 0.268 165 P C -0.623 176.661 177.300 -0.025 0.000 1.204 165 P CA 0.071 63.152 63.100 -0.030 0.000 0.768 165 P CB 1.017 32.827 31.700 0.183 0.000 0.842 166 D N 1.164 121.562 120.400 -0.004 0.000 2.346 166 D HA 0.106 4.746 4.640 -0.001 0.000 0.206 166 D C 0.001 176.383 176.300 0.137 0.000 1.001 166 D CA 0.950 54.985 54.000 0.058 0.000 0.871 166 D CB 0.219 41.068 40.800 0.082 0.000 0.943 166 D HN 0.312 nan 8.370 nan 0.000 0.518 167 F N 0.445 120.358 119.950 -0.062 0.000 2.608 167 F HA 0.419 4.946 4.527 -0.000 0.000 0.309 167 F C -1.506 174.187 175.800 -0.178 0.000 1.103 167 F CA -0.889 57.058 58.000 -0.089 0.000 0.954 167 F CB 1.834 40.790 39.000 -0.074 0.000 1.267 167 F HN -0.369 nan 8.300 nan 0.000 0.444 168 I N 5.885 126.210 120.570 -0.408 0.000 2.436 168 I HA 0.515 4.684 4.170 -0.001 0.000 0.289 168 I C -1.130 174.816 176.117 -0.285 0.000 1.010 168 I CA -1.191 59.897 61.300 -0.355 0.000 1.098 168 I CB 1.951 39.659 38.000 -0.487 0.000 1.266 168 I HN 0.395 nan 8.210 nan 0.000 0.434 169 V N 6.452 126.217 119.914 -0.249 0.000 2.448 169 V HA 0.620 4.740 4.120 -0.001 0.000 0.295 169 V C -0.599 175.443 176.094 -0.086 0.000 1.025 169 V CA -0.396 61.844 62.300 -0.100 0.000 0.859 169 V CB 1.694 33.523 31.823 0.010 0.000 0.988 169 V HN 0.730 nan 8.190 nan 0.000 0.431 170 M N 6.158 125.705 119.600 -0.089 0.000 2.167 170 M HA 0.459 4.938 4.480 -0.001 0.000 0.333 170 M C -0.434 175.798 176.300 -0.112 0.000 1.030 170 M CA -0.315 54.927 55.300 -0.097 0.000 0.963 170 M CB 1.511 34.036 32.600 -0.125 0.000 1.589 170 M HN 0.754 nan 8.290 nan 0.000 0.431 171 N N 2.328 120.954 118.700 -0.124 0.000 2.462 171 N HA 0.324 5.064 4.740 -0.001 0.000 0.242 171 N C -0.377 174.964 175.510 -0.282 0.000 1.010 171 N CA 0.059 52.978 53.050 -0.218 0.000 0.939 171 N CB 1.355 39.700 38.487 -0.237 0.000 1.127 171 N HN 0.928 nan 8.380 nan 0.000 0.509 172 G N 2.126 110.730 108.800 -0.327 0.000 4.804 172 G HA2 0.364 4.323 3.960 -0.001 0.000 0.310 172 G HA3 0.364 4.323 3.960 -0.001 0.000 0.310 172 G C 1.053 175.672 174.900 -0.468 0.000 1.389 172 G CA -0.056 44.847 45.100 -0.330 0.000 1.106 172 G HN 0.634 nan 8.290 nan 0.000 0.595 173 A N 1.001 123.418 122.820 -0.672 0.000 1.986 173 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 173 A C 2.177 179.332 177.584 -0.715 0.000 1.171 173 A CA 1.391 52.856 52.037 -0.953 0.000 0.640 173 A CB -0.127 17.852 19.000 -1.700 0.000 0.811 173 A HN 0.432 nan 8.150 nan 0.000 0.451 174 K N -0.826 119.285 120.400 -0.482 0.000 2.365 174 K HA -0.019 4.301 4.320 -0.001 0.000 0.199 174 K C 0.788 177.352 176.600 -0.060 0.000 1.045 174 K CA 0.649 56.863 56.287 -0.121 0.000 0.962 174 K CB -0.483 31.994 32.500 -0.038 0.000 0.759 174 K HN 0.810 nan 8.250 nan 0.000 0.469 175 C N -0.114 119.109 119.300 -0.127 0.000 2.399 175 C HA 0.727 5.187 4.460 -0.001 0.000 0.348 175 C C 0.344 175.318 174.990 -0.027 0.000 1.183 175 C CA -0.840 58.151 59.018 -0.045 0.000 2.023 175 C CB 1.292 29.013 27.740 -0.031 0.000 2.361 175 C HN 0.288 nan 8.230 nan 0.000 0.521 176 T N -0.918 113.682 114.554 0.075 0.000 2.865 176 T HA 0.450 4.799 4.350 -0.001 0.000 0.294 176 T C -1.037 173.801 174.700 0.230 0.000 1.119 176 T CA -0.473 61.719 62.100 0.153 0.000 1.007 176 T CB 1.334 70.271 68.868 0.116 0.000 1.225 176 T HN 0.959 nan 8.240 nan 0.000 0.515 177 N N 1.341 120.217 118.700 0.295 0.000 2.589 177 N HA 0.279 5.019 4.740 -0.001 0.000 0.232 177 N C -1.983 173.734 175.510 0.345 0.000 1.015 177 N CA -2.317 50.884 53.050 0.251 0.000 0.931 177 N CB 1.340 39.931 38.487 0.173 0.000 1.150 177 N HN 0.273 nan 8.380 nan 0.000 0.512 178 P HA -0.082 nan 4.420 nan 0.000 0.220 178 P C 0.220 177.652 177.300 0.221 0.000 1.148 178 P CA 1.100 64.370 63.100 0.282 0.000 0.803 178 P CB 0.302 32.104 31.700 0.170 0.000 0.782 179 Q N -1.234 118.671 119.800 0.175 0.000 2.282 179 Q HA -0.005 4.335 4.340 -0.001 0.000 0.205 179 Q C 1.463 177.467 176.000 0.008 0.000 0.915 179 Q CA 0.057 55.867 55.803 0.012 0.000 0.949 179 Q CB -1.083 27.602 28.738 -0.087 0.000 1.035 179 Q HN 0.534 nan 8.270 nan 0.000 0.484 180 W N 0.689 122.005 121.300 0.028 0.000 2.318 180 W HA -0.241 4.418 4.660 -0.001 0.000 0.313 180 W C 0.678 177.201 176.519 0.006 0.000 1.221 180 W CA 1.040 58.398 57.345 0.022 0.000 1.266 180 W CB -0.693 28.809 29.460 0.071 0.000 1.150 180 W HN 0.117 nan 8.180 nan 0.000 0.496 181 K N 0.897 120.716 120.400 -0.969 0.000 2.032 181 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 181 K C 1.943 178.323 176.600 -0.367 0.000 1.048 181 K CA 2.594 58.347 56.287 -0.889 0.000 0.927 181 K CB -0.296 31.562 32.500 -1.070 0.000 0.712 181 K HN 0.050 nan 8.250 nan 0.000 0.441 182 E N 0.663 120.688 120.200 -0.291 0.000 2.204 182 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 182 E C 1.649 178.169 176.600 -0.133 0.000 0.990 182 E CA 1.037 57.327 56.400 -0.183 0.000 0.821 182 E CB 0.043 29.644 29.700 -0.165 0.000 0.750 182 E HN 0.314 nan 8.360 nan 0.000 0.477 183 Q N -0.671 119.060 119.800 -0.114 0.000 2.451 183 Q HA 0.117 4.457 4.340 -0.001 0.000 0.206 183 Q C 0.703 176.674 176.000 -0.048 0.000 0.947 183 Q CA 0.419 56.174 55.803 -0.081 0.000 0.937 183 Q CB 0.554 29.249 28.738 -0.072 0.000 1.025 183 Q HN 0.371 nan 8.270 nan 0.000 0.511 184 G N 0.853 109.638 108.800 -0.025 0.000 2.176 184 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.252 184 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.252 184 G C -0.304 174.658 174.900 0.103 0.000 1.024 184 G CA -0.208 44.907 45.100 0.025 0.000 0.755 184 G HN 0.093 nan 8.290 nan 0.000 0.507 185 L N -0.442 120.892 121.223 0.186 0.000 2.431 185 L HA 0.539 4.879 4.340 -0.001 0.000 0.260 185 L C 1.606 178.762 176.870 0.476 0.000 1.098 185 L CA -0.202 54.796 54.840 0.265 0.000 0.800 185 L CB 0.731 42.896 42.059 0.177 0.000 1.210 185 L HN 0.200 nan 8.230 nan 0.000 0.465 186 N N -0.839 118.126 118.700 0.441 0.000 2.135 186 N HA -0.088 4.652 4.740 -0.001 0.000 0.186 186 N C 0.189 175.712 175.510 0.022 0.000 1.027 186 N CA 1.246 54.470 53.050 0.289 0.000 0.849 186 N CB 0.396 39.014 38.487 0.219 0.000 1.002 186 N HN 0.732 nan 8.380 nan 0.000 0.425 187 S N -1.809 113.777 115.700 -0.190 0.000 2.790 187 S HA 0.160 4.629 4.470 -0.001 0.000 0.292 187 S C 0.136 174.258 174.600 -0.797 0.000 1.197 187 S CA -0.584 57.061 58.200 -0.925 0.000 0.851 187 S CB 0.672 63.590 63.200 -0.470 0.000 1.217 187 S HN 0.257 nan 8.310 nan 0.000 0.526 188 E N 0.591 120.254 120.200 -0.894 0.000 2.481 188 E HA 0.052 4.401 4.350 -0.001 0.000 0.195 188 E C -0.238 176.393 176.600 0.052 0.000 1.047 188 E CA 0.195 56.401 56.400 -0.323 0.000 0.867 188 E CB -0.582 29.000 29.700 -0.197 0.000 0.858 188 E HN 0.591 nan 8.360 nan 0.000 0.513 189 N N 0.475 119.191 118.700 0.026 0.000 2.476 189 N HA 0.542 5.281 4.740 -0.001 0.000 0.276 189 N C -0.826 174.833 175.510 0.249 0.000 1.204 189 N CA -0.707 52.370 53.050 0.046 0.000 0.974 189 N CB 0.760 39.246 38.487 -0.002 0.000 1.204 189 N HN 0.110 nan 8.380 nan 0.000 0.543 190 F N -3.030 116.938 119.950 0.031 0.000 2.708 190 F HA 0.552 5.078 4.527 -0.001 0.000 0.309 190 F C -1.893 173.938 175.800 0.052 0.000 1.120 190 F CA -1.155 56.909 58.000 0.108 0.000 0.978 190 F CB 0.751 39.813 39.000 0.104 0.000 1.283 190 F HN 0.098 nan 8.300 nan 0.000 0.439 191 V N 2.433 122.504 119.914 0.261 0.000 2.385 191 V HA 0.825 4.944 4.120 -0.001 0.000 0.277 191 V C -0.238 175.955 176.094 0.166 0.000 1.012 191 V CA -0.371 61.987 62.300 0.097 0.000 0.832 191 V CB 0.766 32.668 31.823 0.131 0.000 1.028 191 V HN 1.220 nan 8.190 nan 0.000 0.436 192 A N 4.571 127.449 122.820 0.098 0.000 2.355 192 A HA 1.009 5.329 4.320 -0.001 0.000 0.324 192 A C -1.235 176.321 177.584 -0.047 0.000 1.117 192 A CA -0.398 51.780 52.037 0.235 0.000 0.785 192 A CB 1.255 20.537 19.000 0.470 0.000 1.254 192 A HN 0.555 nan 8.150 nan 0.000 0.453 193 F N 1.102 121.272 119.950 0.366 0.000 2.551 193 F HA 0.531 5.057 4.527 -0.001 0.000 0.316 193 F C 0.204 175.900 175.800 -0.173 0.000 1.089 193 F CA -0.743 57.373 58.000 0.193 0.000 0.915 193 F CB 2.263 41.361 39.000 0.164 0.000 1.186 193 F HN 0.543 nan 8.300 nan 0.000 0.456 194 N N 3.028 121.559 118.700 -0.281 0.000 2.519 194 N HA 0.232 4.971 4.740 -0.001 0.000 0.286 194 N C -0.296 175.035 175.510 -0.298 0.000 1.079 194 N CA -0.277 52.380 53.050 -0.654 0.000 0.878 194 N CB 1.448 38.953 38.487 -1.638 0.000 1.375 194 N HN 0.536 nan 8.380 nan 0.000 0.514 195 L N 2.274 123.387 121.223 -0.183 0.000 2.478 195 L HA 0.055 4.394 4.340 -0.001 0.000 0.223 195 L C 1.643 178.473 176.870 -0.066 0.000 1.140 195 L CA 0.921 55.725 54.840 -0.059 0.000 0.842 195 L CB -0.920 41.068 42.059 -0.118 0.000 0.953 195 L HN 0.514 nan 8.230 nan 0.000 0.452 196 T N -0.698 113.769 114.554 -0.145 0.000 2.852 196 T HA -0.062 4.288 4.350 -0.001 0.000 0.256 196 T C 1.550 176.181 174.700 -0.115 0.000 1.038 196 T CA 0.826 62.865 62.100 -0.102 0.000 1.141 196 T CB 0.139 68.939 68.868 -0.114 0.000 0.869 196 T HN 0.350 nan 8.240 nan 0.000 0.439 197 E N 0.769 120.851 120.200 -0.198 0.000 2.489 197 E HA 0.146 4.495 4.350 -0.001 0.000 0.193 197 E C -0.177 176.295 176.600 -0.214 0.000 1.057 197 E CA -0.186 56.123 56.400 -0.152 0.000 0.866 197 E CB 0.126 29.762 29.700 -0.107 0.000 0.916 197 E HN 0.317 nan 8.360 nan 0.000 0.500 198 R N 0.537 120.870 120.500 -0.279 0.000 3.146 198 R HA -0.181 4.159 4.340 -0.001 0.000 0.250 198 R C -0.572 175.056 176.300 -1.120 0.000 0.912 198 R CA 0.620 56.402 56.100 -0.531 0.000 0.633 198 R CB -1.724 28.409 30.300 -0.278 0.000 1.180 198 R HN 0.214 nan 8.270 nan 0.000 0.464 199 M N 0.056 119.131 119.600 -0.876 0.000 2.569 199 M HA 0.319 4.798 4.480 -0.001 0.000 0.279 199 M C -0.679 175.593 176.300 -0.047 0.000 1.253 199 M CA -0.732 54.221 55.300 -0.578 0.000 0.867 199 M CB 2.962 35.511 32.600 -0.085 0.000 1.727 199 M HN 0.240 nan 8.290 nan 0.000 0.467 200 Q N 2.210 122.071 119.800 0.103 0.000 2.356 200 Q HA 0.772 5.111 4.340 -0.001 0.000 0.270 200 Q C -2.252 173.746 176.000 -0.004 0.000 1.058 200 Q CA -0.631 55.218 55.803 0.077 0.000 0.802 200 Q CB 2.288 31.107 28.738 0.135 0.000 1.303 200 Q HN 0.747 nan 8.270 nan 0.000 0.444 201 L N 4.255 125.447 121.223 -0.052 0.000 2.362 201 L HA 0.642 4.982 4.340 -0.001 0.000 0.271 201 L C -0.655 176.142 176.870 -0.121 0.000 1.002 201 L CA -0.879 53.925 54.840 -0.060 0.000 0.818 201 L CB 2.034 44.079 42.059 -0.022 0.000 1.298 201 L HN 0.609 nan 8.230 nan 0.000 0.420 202 I N 1.488 121.918 120.570 -0.232 0.000 2.466 202 I HA 0.606 4.776 4.170 -0.001 0.000 0.289 202 I C -0.047 175.665 176.117 -0.676 0.000 1.026 202 I CA -0.378 60.689 61.300 -0.390 0.000 1.078 202 I CB 2.145 39.966 38.000 -0.299 0.000 1.249 202 I HN 0.672 nan 8.210 nan 0.000 0.429 203 G N 2.560 110.659 108.800 -1.169 0.000 2.617 203 G HA2 0.538 4.497 3.960 -0.001 0.000 0.306 203 G HA3 0.538 4.497 3.960 -0.001 0.000 0.306 203 G C 0.474 174.865 174.900 -0.848 0.000 1.360 203 G CA 0.035 44.345 45.100 -1.318 0.000 0.983 203 G HN 0.954 nan 8.290 nan 0.000 0.496 204 G N 0.716 109.180 108.800 -0.561 0.000 2.609 204 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.235 204 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.235 204 G C 0.981 175.497 174.900 -0.641 0.000 1.177 204 G CA 1.234 46.099 45.100 -0.392 0.000 0.707 204 G HN 1.680 nan 8.290 nan 0.000 0.513 205 T N -0.313 113.854 114.554 -0.646 0.000 2.817 205 T HA 0.461 4.811 4.350 -0.001 0.000 0.293 205 T C 0.620 174.962 174.700 -0.597 0.000 0.964 205 T CA 0.356 61.985 62.100 -0.785 0.000 1.085 205 T CB 0.525 69.261 68.868 -0.220 0.000 0.921 205 T HN 0.351 nan 8.240 nan 0.000 0.502 206 W N 3.409 124.310 121.300 -0.666 0.000 3.278 206 W HA 0.282 4.942 4.660 -0.000 0.000 0.308 206 W C -0.015 176.545 176.519 0.068 0.000 1.253 206 W CA -0.850 56.370 57.345 -0.209 0.000 1.759 206 W CB -0.205 29.204 29.460 -0.084 0.000 1.093 206 W HN 0.694 nan 8.180 nan 0.000 0.648 207 Y N 1.485 121.873 120.300 0.147 0.000 2.605 207 Y HA 0.271 4.820 4.550 -0.001 0.000 0.336 207 Y C 1.587 177.479 175.900 -0.014 0.000 1.111 207 Y CA 0.213 58.395 58.100 0.138 0.000 1.422 207 Y CB 0.674 39.226 38.460 0.154 0.000 1.193 207 Y HN 0.055 nan 8.280 nan 0.000 0.526 208 G N 4.162 112.642 108.800 -0.533 0.000 2.469 208 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.219 208 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.219 208 G C 1.690 175.827 174.900 -1.271 0.000 1.150 208 G CA 0.727 45.169 45.100 -1.097 0.000 0.763 208 G HN 0.955 nan 8.290 nan 0.000 0.561 209 G N 0.444 108.461 108.800 -1.306 0.000 2.499 209 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.221 209 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.221 209 G C 1.576 176.427 174.900 -0.083 0.000 1.109 209 G CA 1.029 45.783 45.100 -0.576 0.000 0.749 209 G HN 0.426 nan 8.290 nan 0.000 0.568 210 E N 0.096 120.280 120.200 -0.026 0.000 2.153 210 E HA -0.060 4.290 4.350 -0.001 0.000 0.194 210 E C 2.531 179.225 176.600 0.156 0.000 0.988 210 E CA 0.680 57.175 56.400 0.159 0.000 0.811 210 E CB -0.235 29.545 29.700 0.132 0.000 0.746 210 E HN 0.527 nan 8.360 nan 0.000 0.466 211 M N 0.349 119.983 119.600 0.057 0.000 2.156 211 M HA -0.096 4.383 4.480 -0.001 0.000 0.264 211 M C 2.425 178.973 176.300 0.413 0.000 1.067 211 M CA 1.120 56.557 55.300 0.230 0.000 1.131 211 M CB -0.171 32.529 32.600 0.165 0.000 1.368 211 M HN -0.077 nan 8.290 nan 0.000 0.416 212 K N 0.734 121.324 120.400 0.316 0.000 1.985 212 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 212 K C 1.866 178.609 176.600 0.238 0.000 1.047 212 K CA 1.301 57.736 56.287 0.247 0.000 0.932 212 K CB 0.059 32.567 32.500 0.014 0.000 0.716 212 K HN 0.043 nan 8.250 nan 0.000 0.439 213 K N 0.132 120.643 120.400 0.185 0.000 2.211 213 K HA -0.038 4.282 4.320 -0.001 0.000 0.203 213 K C 2.099 178.889 176.600 0.317 0.000 1.050 213 K CA 1.120 57.508 56.287 0.169 0.000 0.945 213 K CB -0.506 32.085 32.500 0.151 0.000 0.732 213 K HN 0.438 nan 8.250 nan 0.000 0.451 214 G N 0.931 109.970 108.800 0.397 0.000 2.404 214 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.215 214 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.215 214 G C 1.486 176.608 174.900 0.370 0.000 1.174 214 G CA 0.371 45.791 45.100 0.533 0.000 0.780 214 G HN 0.116 nan 8.290 nan 0.000 0.537 215 M N -0.198 119.620 119.600 0.363 0.000 2.229 215 M HA 0.143 4.623 4.480 -0.001 0.000 0.264 215 M C 2.200 178.657 176.300 0.261 0.000 1.063 215 M CA 0.327 55.771 55.300 0.239 0.000 1.114 215 M CB -1.035 31.796 32.600 0.385 0.000 1.387 215 M HN 0.262 nan 8.290 nan 0.000 0.420 216 F N 1.200 121.241 119.950 0.153 0.000 2.134 216 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 216 F C 2.388 178.267 175.800 0.132 0.000 1.097 216 F CA 1.358 59.447 58.000 0.149 0.000 1.264 216 F CB -0.669 38.340 39.000 0.014 0.000 1.001 216 F HN 0.095 nan 8.300 nan 0.000 0.479 217 S N 0.177 115.889 115.700 0.021 0.000 2.382 217 S HA -0.192 4.278 4.470 -0.001 0.000 0.228 217 S C 2.056 176.604 174.600 -0.086 0.000 1.027 217 S CA 1.457 59.598 58.200 -0.098 0.000 0.991 217 S CB -0.247 62.883 63.200 -0.116 0.000 0.823 217 S HN 0.292 nan 8.310 nan 0.000 0.469 218 M N 0.547 120.093 119.600 -0.090 0.000 2.200 218 M HA 0.107 4.586 4.480 -0.001 0.000 0.265 218 M C 1.974 178.280 176.300 0.010 0.000 1.066 218 M CA 1.169 56.421 55.300 -0.080 0.000 1.127 218 M CB -1.093 31.311 32.600 -0.327 0.000 1.379 218 M HN 0.297 nan 8.290 nan 0.000 0.420 219 M N -0.163 119.433 119.600 -0.006 0.000 2.159 219 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 219 M C 1.597 177.957 176.300 0.101 0.000 1.063 219 M CA 1.357 56.656 55.300 -0.002 0.000 1.110 219 M CB -1.745 30.782 32.600 -0.122 0.000 1.374 219 M HN 0.398 nan 8.290 nan 0.000 0.411 220 N N -1.027 117.721 118.700 0.081 0.000 2.443 220 N HA -0.193 4.547 4.740 -0.001 0.000 0.184 220 N C 1.534 177.139 175.510 0.157 0.000 1.037 220 N CA 0.663 53.802 53.050 0.149 0.000 0.896 220 N CB 0.029 38.485 38.487 -0.051 0.000 0.959 220 N HN 0.308 nan 8.380 nan 0.000 0.442 221 Y N 0.889 121.174 120.300 -0.024 0.000 2.266 221 Y HA 0.140 4.689 4.550 -0.001 0.000 0.294 221 Y C 1.822 177.704 175.900 -0.031 0.000 1.127 221 Y CA 0.665 58.719 58.100 -0.077 0.000 1.140 221 Y CB -0.218 38.212 38.460 -0.050 0.000 1.071 221 Y HN -0.114 nan 8.280 nan 0.000 0.525 222 L N -0.526 120.722 121.223 0.042 0.000 2.017 222 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 222 L C 2.232 179.070 176.870 -0.054 0.000 1.073 222 L CA 0.939 55.770 54.840 -0.015 0.000 0.745 222 L CB -0.756 41.367 42.059 0.106 0.000 0.894 222 L HN 0.261 nan 8.230 nan 0.000 0.432 223 L N -0.217 121.016 121.223 0.017 0.000 1.994 223 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 223 L C -0.184 176.695 176.870 0.015 0.000 1.071 223 L CA 2.191 57.074 54.840 0.071 0.000 0.745 223 L CB -2.001 40.177 42.059 0.199 0.000 0.892 223 L HN 0.091 nan 8.230 nan 0.000 0.431 224 P HA -0.154 nan 4.420 nan 0.000 0.218 224 P C 1.808 179.008 177.300 -0.166 0.000 1.148 224 P CA 0.889 63.909 63.100 -0.133 0.000 0.822 224 P CB 0.075 31.581 31.700 -0.324 0.000 0.784 225 L N -0.627 120.469 121.223 -0.211 0.000 2.191 225 L HA -0.114 4.225 4.340 -0.001 0.000 0.212 225 L C 1.702 178.509 176.870 -0.105 0.000 1.103 225 L CA 1.870 56.590 54.840 -0.199 0.000 0.769 225 L CB -1.104 40.784 42.059 -0.285 0.000 0.908 225 L HN -0.045 nan 8.230 nan 0.000 0.438 226 K N -1.166 119.197 120.400 -0.062 0.000 2.374 226 K HA 0.295 4.615 4.320 -0.001 0.000 0.196 226 K C 1.021 177.618 176.600 -0.004 0.000 1.023 226 K CA 0.557 56.834 56.287 -0.017 0.000 1.103 226 K CB 0.218 32.728 32.500 0.017 0.000 0.848 226 K HN 0.301 nan 8.250 nan 0.000 0.528 227 G N 1.891 110.677 108.800 -0.023 0.000 2.137 227 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.237 227 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.237 227 G C -0.057 174.855 174.900 0.020 0.000 1.002 227 G CA -0.248 44.841 45.100 -0.019 0.000 0.702 227 G HN 0.231 nan 8.290 nan 0.000 0.515 228 I N 1.153 121.764 120.570 0.068 0.000 2.354 228 I HA 0.606 4.776 4.170 -0.001 0.000 0.292 228 I C 0.881 177.105 176.117 0.178 0.000 0.989 228 I CA -0.701 60.694 61.300 0.159 0.000 1.188 228 I CB 1.798 39.949 38.000 0.252 0.000 1.342 228 I HN 0.273 nan 8.210 nan 0.000 0.457 229 A N 4.599 127.538 122.820 0.198 0.000 2.440 229 A HA 0.409 4.729 4.320 -0.001 0.000 0.251 229 A C 0.084 177.878 177.584 0.349 0.000 1.089 229 A CA 0.028 52.215 52.037 0.250 0.000 0.779 229 A CB 0.512 19.664 19.000 0.254 0.000 1.022 229 A HN 0.617 nan 8.150 nan 0.000 0.492 230 S N 2.020 117.973 115.700 0.422 0.000 2.596 230 S HA 0.699 5.169 4.470 -0.001 0.000 0.318 230 S C -0.540 174.362 174.600 0.503 0.000 1.097 230 S CA -0.549 57.959 58.200 0.515 0.000 1.080 230 S CB -0.049 63.486 63.200 0.558 0.000 0.991 230 S HN 0.601 nan 8.310 nan 0.000 0.471 231 M N 4.069 123.911 119.600 0.403 0.000 2.457 231 M HA 0.360 4.839 4.480 -0.001 0.000 0.300 231 M C -0.586 176.003 176.300 0.482 0.000 1.141 231 M CA -0.676 54.942 55.300 0.530 0.000 0.901 231 M CB 2.233 35.127 32.600 0.489 0.000 1.687 231 M HN 0.654 nan 8.290 nan 0.000 0.449 232 H N 3.014 122.403 119.070 0.533 0.000 2.818 232 H HA 0.531 5.086 4.556 -0.001 0.000 0.269 232 H C -1.383 174.016 175.328 0.118 0.000 1.277 232 H CA -0.537 55.724 56.048 0.354 0.000 1.290 232 H CB 0.456 30.547 29.762 0.549 0.000 1.479 232 H HN 0.943 nan 8.280 nan 0.000 0.507 233 C N 2.087 121.247 119.300 -0.234 0.000 3.295 233 C HA 0.635 5.095 4.460 -0.001 0.000 0.341 233 C C -0.264 174.571 174.990 -0.258 0.000 1.418 233 C CA -0.824 57.905 59.018 -0.482 0.000 1.240 233 C CB 1.335 28.433 27.740 -1.069 0.000 1.562 233 C HN 0.707 nan 8.230 nan 0.000 0.457 234 S N 0.961 116.500 115.700 -0.269 0.000 2.681 234 S HA 0.933 5.402 4.470 -0.001 0.000 0.299 234 S C -0.431 173.989 174.600 -0.301 0.000 1.113 234 S CA 0.145 58.233 58.200 -0.186 0.000 1.013 234 S CB 1.581 64.664 63.200 -0.194 0.000 1.076 234 S HN 2.553 nan 8.310 nan 0.000 0.534 235 A N 1.522 124.126 122.820 -0.360 0.000 2.517 235 A HA 0.747 5.067 4.320 -0.001 0.000 0.297 235 A C -0.734 176.748 177.584 -0.171 0.000 1.050 235 A CA -1.020 50.804 52.037 -0.354 0.000 0.694 235 A CB 0.924 19.444 19.000 -0.800 0.000 1.277 235 A HN 1.109 nan 8.150 nan 0.000 0.400 236 N N -0.173 118.494 118.700 -0.056 0.000 2.571 236 N HA 0.786 5.525 4.740 -0.001 0.000 0.273 236 N C -1.404 174.086 175.510 -0.033 0.000 1.340 236 N CA -0.909 52.119 53.050 -0.037 0.000 0.789 236 N CB 2.184 40.653 38.487 -0.030 0.000 1.514 236 N HN 0.376 nan 8.380 nan 0.000 0.499 237 V N -0.492 119.405 119.914 -0.030 0.000 2.789 237 V HA 0.674 4.793 4.120 -0.001 0.000 0.311 237 V C 0.704 176.787 176.094 -0.018 0.000 1.073 237 V CA -0.757 61.524 62.300 -0.031 0.000 0.921 237 V CB 1.311 33.115 31.823 -0.032 0.000 1.009 237 V HN 0.916 nan 8.190 nan 0.000 0.426 238 G N 0.855 109.645 108.800 -0.017 0.000 2.535 238 G HA2 0.442 4.401 3.960 -0.001 0.000 0.303 238 G HA3 0.442 4.401 3.960 -0.001 0.000 0.303 238 G C 0.497 175.390 174.900 -0.011 0.000 1.237 238 G CA -0.264 44.828 45.100 -0.013 0.000 0.986 238 G HN 0.666 nan 8.290 nan 0.000 0.494 239 E N 0.075 120.269 120.200 -0.010 0.000 2.118 239 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 239 E C 2.453 179.050 176.600 -0.005 0.000 0.992 239 E CA 1.349 57.744 56.400 -0.008 0.000 0.804 239 E CB -0.361 29.335 29.700 -0.008 0.000 0.741 239 E HN 0.441 nan 8.360 nan 0.000 0.458 240 A N -0.103 122.714 122.820 -0.006 0.000 2.238 240 A HA 0.325 4.644 4.320 -0.001 0.000 0.208 240 A C 1.630 179.214 177.584 -0.001 0.000 1.177 240 A CA 0.946 52.981 52.037 -0.002 0.000 0.804 240 A CB -0.250 18.749 19.000 -0.003 0.000 0.823 240 A HN 0.272 nan 8.150 nan 0.000 0.482 241 G N 0.578 109.376 108.800 -0.005 0.000 2.143 241 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.249 241 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.249 241 G C -0.259 174.634 174.900 -0.012 0.000 0.981 241 G CA 0.154 45.251 45.100 -0.005 0.000 0.665 241 G HN 0.860 nan 8.290 nan 0.000 0.528 242 D N 0.108 120.499 120.400 -0.015 0.000 2.351 242 D HA 0.430 5.069 4.640 -0.001 0.000 0.251 242 D C 0.487 176.759 176.300 -0.048 0.000 1.137 242 D CA 0.083 54.069 54.000 -0.024 0.000 0.879 242 D CB 2.210 42.997 40.800 -0.022 0.000 1.181 242 D HN 0.788 nan 8.370 nan 0.000 0.448 243 V N 0.190 120.058 119.914 -0.077 0.000 2.581 243 V HA 0.776 4.895 4.120 -0.001 0.000 0.303 243 V C -0.869 175.123 176.094 -0.170 0.000 1.041 243 V CA -0.505 61.720 62.300 -0.126 0.000 0.907 243 V CB 1.069 32.788 31.823 -0.173 0.000 0.994 243 V HN 0.929 nan 8.190 nan 0.000 0.442 244 A N 5.472 128.189 122.820 -0.171 0.000 2.386 244 A HA 0.897 5.217 4.320 -0.001 0.000 0.311 244 A C -0.588 176.817 177.584 -0.297 0.000 1.068 244 A CA -0.194 51.682 52.037 -0.268 0.000 0.743 244 A CB 1.962 20.776 19.000 -0.308 0.000 1.258 244 A HN 2.098 nan 8.150 nan 0.000 0.429 245 V N -0.961 118.710 119.914 -0.406 0.000 2.555 245 V HA 0.891 5.011 4.120 -0.001 0.000 0.302 245 V C -1.150 174.697 176.094 -0.411 0.000 1.038 245 V CA -0.810 61.278 62.300 -0.354 0.000 0.887 245 V CB 0.944 32.547 31.823 -0.367 0.000 0.991 245 V HN 0.592 nan 8.190 nan 0.000 0.434 246 F N 3.816 123.558 119.950 -0.346 0.000 2.467 246 F HA 0.780 5.307 4.527 -0.001 0.000 0.336 246 F C -0.398 175.192 175.800 -0.350 0.000 1.123 246 F CA -0.865 57.004 58.000 -0.218 0.000 0.964 246 F CB 1.717 40.614 39.000 -0.171 0.000 1.136 246 F HN 0.411 nan 8.300 nan 0.000 0.447 247 F N 1.136 121.108 119.950 0.036 0.000 2.480 247 F HA 0.831 5.358 4.527 -0.001 0.000 0.329 247 F C 0.419 175.989 175.800 -0.383 0.000 1.091 247 F CA -0.978 56.884 58.000 -0.231 0.000 0.972 247 F CB 2.338 41.080 39.000 -0.431 0.000 1.150 247 F HN 0.584 nan 8.300 nan 0.000 0.467 248 G N 2.642 111.332 108.800 -0.183 0.000 2.433 248 G HA2 0.413 4.373 3.960 -0.001 0.000 0.306 248 G HA3 0.413 4.373 3.960 -0.001 0.000 0.306 248 G C -1.571 173.386 174.900 0.095 0.000 1.627 248 G CA -0.986 44.088 45.100 -0.042 0.000 0.893 248 G HN 0.603 nan 8.290 nan 0.000 0.648 249 L N 0.649 121.992 121.223 0.200 0.000 2.543 249 L HA 0.518 4.857 4.340 -0.001 0.000 0.231 249 L C 1.310 178.240 176.870 0.101 0.000 1.194 249 L CA -0.856 54.095 54.840 0.184 0.000 0.823 249 L CB 0.481 42.651 42.059 0.186 0.000 1.374 249 L HN 0.528 nan 8.230 nan 0.000 0.507 250 S N 0.092 115.845 115.700 0.088 0.000 2.558 250 S HA 0.226 4.696 4.470 -0.001 0.000 0.288 250 S C 0.983 175.606 174.600 0.038 0.000 1.318 250 S CA 0.503 58.736 58.200 0.056 0.000 1.056 250 S CB 0.582 63.814 63.200 0.052 0.000 0.853 250 S HN 0.992 nan 8.310 nan 0.000 0.505 251 G N 2.283 111.101 108.800 0.029 0.000 2.253 251 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.251 251 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.251 251 G C 1.121 176.042 174.900 0.035 0.000 0.998 251 G CA 0.504 45.620 45.100 0.027 0.000 0.621 251 G HN 0.662 nan 8.290 nan 0.000 0.524 252 S N 0.190 115.916 115.700 0.043 0.000 2.447 252 S HA 0.315 4.785 4.470 -0.001 0.000 0.233 252 S C 2.185 176.812 174.600 0.045 0.000 1.006 252 S CA 1.728 59.964 58.200 0.059 0.000 0.957 252 S CB -0.273 62.975 63.200 0.081 0.000 0.773 252 S HN 2.289 nan 8.310 nan 0.000 0.507 253 G N 1.483 110.294 108.800 0.018 0.000 2.132 253 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.228 253 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.228 253 G C 0.687 175.567 174.900 -0.033 0.000 1.000 253 G CA 0.655 45.751 45.100 -0.007 0.000 0.693 253 G HN 0.439 nan 8.290 nan 0.000 0.515 254 K N -0.271 120.110 120.400 -0.030 0.000 1.987 254 K HA -0.171 4.149 4.320 -0.001 0.000 0.216 254 K C 2.590 179.086 176.600 -0.175 0.000 1.051 254 K CA 2.400 58.644 56.287 -0.071 0.000 0.942 254 K CB -0.476 31.988 32.500 -0.060 0.000 0.722 254 K HN 0.347 nan 8.250 nan 0.000 0.444 255 T N -0.021 114.449 114.554 -0.141 0.000 2.635 255 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 255 T C 1.931 176.526 174.700 -0.176 0.000 1.040 255 T CA 2.121 64.126 62.100 -0.159 0.000 1.156 255 T CB -0.664 68.142 68.868 -0.103 0.000 0.863 255 T HN 0.462 nan 8.240 nan 0.000 0.430 256 T N 1.403 115.877 114.554 -0.133 0.000 2.746 256 T HA 0.011 4.361 4.350 -0.001 0.000 0.267 256 T C 1.898 176.501 174.700 -0.161 0.000 1.039 256 T CA 0.909 62.936 62.100 -0.123 0.000 1.142 256 T CB -0.474 68.345 68.868 -0.082 0.000 0.866 256 T HN 0.283 nan 8.240 nan 0.000 0.444 257 L N 1.373 122.486 121.223 -0.184 0.000 2.275 257 L HA 0.015 4.355 4.340 -0.001 0.000 0.215 257 L C 2.657 179.256 176.870 -0.452 0.000 1.119 257 L CA 1.328 56.041 54.840 -0.212 0.000 0.790 257 L CB -0.451 41.549 42.059 -0.098 0.000 0.919 257 L HN 0.382 nan 8.230 nan 0.000 0.443 258 S N -2.650 112.655 115.700 -0.657 0.000 2.593 258 S HA 0.019 4.488 4.470 -0.001 0.000 0.217 258 S C 0.856 175.202 174.600 -0.424 0.000 0.966 258 S CA -0.251 57.411 58.200 -0.896 0.000 0.914 258 S CB -0.368 62.256 63.200 -0.960 0.000 0.776 258 S HN 0.203 nan 8.310 nan 0.000 0.523 259 T N 3.446 117.831 114.554 -0.281 0.000 2.738 259 T HA 0.448 4.798 4.350 -0.001 0.000 0.298 259 T C -1.086 173.533 174.700 -0.134 0.000 0.962 259 T CA -0.380 61.617 62.100 -0.171 0.000 0.972 259 T CB 0.734 69.523 68.868 -0.132 0.000 0.928 259 T HN 0.216 nan 8.240 nan 0.000 0.474 260 D N 3.826 124.162 120.400 -0.106 0.000 2.855 260 D HA 0.248 4.888 4.640 -0.001 0.000 0.241 260 D C -1.797 174.470 176.300 -0.054 0.000 1.277 260 D CA -2.116 51.840 54.000 -0.073 0.000 0.918 260 D CB 2.628 43.390 40.800 -0.063 0.000 1.462 260 D HN 0.105 nan 8.370 nan 0.000 0.559 261 P HA -0.090 nan 4.420 nan 0.000 0.221 261 P C 0.766 178.048 177.300 -0.030 0.000 1.145 261 P CA 0.582 63.660 63.100 -0.037 0.000 0.795 261 P CB 0.367 32.046 31.700 -0.035 0.000 0.775 262 A N -0.630 122.173 122.820 -0.028 0.000 2.275 262 A HA 0.141 4.461 4.320 -0.001 0.000 0.212 262 A C 0.961 178.533 177.584 -0.020 0.000 1.201 262 A CA -0.064 51.960 52.037 -0.022 0.000 0.843 262 A CB -0.256 18.732 19.000 -0.020 0.000 0.873 262 A HN 0.124 nan 8.150 nan 0.000 0.492 263 R N 0.341 120.826 120.500 -0.025 0.000 2.502 263 R HA 0.390 4.730 4.340 -0.001 0.000 0.300 263 R C -1.010 175.273 176.300 -0.028 0.000 0.984 263 R CA -0.628 55.459 56.100 -0.022 0.000 0.882 263 R CB 1.761 32.052 30.300 -0.015 0.000 1.180 263 R HN 0.271 nan 8.270 nan 0.000 0.444 264 R N 1.756 122.244 120.500 -0.021 0.000 2.491 264 R HA 0.139 4.479 4.340 -0.001 0.000 0.283 264 R C -0.119 176.167 176.300 -0.024 0.000 1.072 264 R CA -0.581 55.508 56.100 -0.017 0.000 1.048 264 R CB 0.502 30.797 30.300 -0.007 0.000 0.983 264 R HN 0.261 nan 8.270 nan 0.000 0.450 265 L N 3.837 125.047 121.223 -0.022 0.000 2.331 265 L HA 0.147 4.486 4.340 -0.001 0.000 0.278 265 L C 0.715 177.587 176.870 0.002 0.000 1.106 265 L CA 0.527 55.351 54.840 -0.026 0.000 0.824 265 L CB 0.760 42.802 42.059 -0.027 0.000 1.142 265 L HN 0.684 nan 8.230 nan 0.000 0.443 266 I N 3.233 123.805 120.570 0.003 0.000 2.429 266 I HA 0.279 4.449 4.170 -0.001 0.000 0.247 266 I C 1.075 177.277 176.117 0.142 0.000 1.099 266 I CA 0.699 62.035 61.300 0.061 0.000 1.422 266 I CB -0.162 37.855 38.000 0.028 0.000 1.112 266 I HN 0.745 nan 8.210 nan 0.000 0.430 267 G N 0.228 109.147 108.800 0.198 0.000 2.547 267 G HA2 0.210 4.170 3.960 -0.001 0.000 0.291 267 G HA3 0.210 4.170 3.960 -0.001 0.000 0.291 267 G C -1.071 173.909 174.900 0.133 0.000 1.471 267 G CA -0.014 45.179 45.100 0.154 0.000 0.798 267 G HN 0.120 nan 8.290 nan 0.000 0.504 268 D N -1.475 118.924 120.400 -0.003 0.000 2.407 268 D HA 0.172 4.812 4.640 -0.001 0.000 0.208 268 D C 0.615 176.858 176.300 -0.094 0.000 1.083 268 D CA 0.584 54.551 54.000 -0.054 0.000 0.844 268 D CB 1.261 42.008 40.800 -0.088 0.000 0.967 268 D HN 0.343 nan 8.370 nan 0.000 0.506 269 D N -0.525 119.790 120.400 -0.142 0.000 2.097 269 D HA 0.095 4.734 4.640 -0.001 0.000 0.325 269 D C -0.604 175.511 176.300 -0.308 0.000 1.087 269 D CA 0.259 54.132 54.000 -0.212 0.000 0.917 269 D CB 0.874 41.556 40.800 -0.198 0.000 1.784 269 D HN 0.066 nan 8.370 nan 0.000 0.532 270 E N -0.303 119.570 120.200 -0.545 0.000 2.241 270 E HA 0.499 4.849 4.350 -0.001 0.000 0.263 270 E C -1.256 174.613 176.600 -1.218 0.000 0.882 270 E CA -0.560 55.370 56.400 -0.785 0.000 0.769 270 E CB 2.052 31.255 29.700 -0.828 0.000 1.185 270 E HN 0.185 nan 8.360 nan 0.000 0.415 271 H N 0.170 118.687 119.070 -0.921 0.000 2.928 271 H HA 0.693 5.249 4.556 -0.001 0.000 0.371 271 H C -0.233 174.516 175.328 -0.965 0.000 1.186 271 H CA -0.830 54.666 56.048 -0.919 0.000 1.134 271 H CB 2.201 31.662 29.762 -0.501 0.000 1.824 271 H HN 0.575 nan 8.280 nan 0.000 0.554 272 G N -0.241 108.040 108.800 -0.866 0.000 2.537 272 G HA2 0.404 4.364 3.960 -0.001 0.000 0.308 272 G HA3 0.404 4.364 3.960 -0.001 0.000 0.308 272 G C -1.856 172.802 174.900 -0.403 0.000 1.237 272 G CA -0.587 44.168 45.100 -0.575 0.000 0.968 272 G HN 0.467 nan 8.290 nan 0.000 0.481 273 W N 2.657 123.898 121.300 -0.098 0.000 2.664 273 W HA 0.416 5.076 4.660 -0.001 0.000 0.314 273 W C -1.154 175.497 176.519 0.220 0.000 1.010 273 W CA -1.698 55.688 57.345 0.068 0.000 1.306 273 W CB 1.187 30.684 29.460 0.062 0.000 1.254 273 W HN 0.783 nan 8.180 nan 0.000 0.404 274 D N 1.467 122.269 120.400 0.670 0.000 2.624 274 D HA 0.265 4.905 4.640 -0.001 0.000 0.257 274 D C 0.776 177.300 176.300 0.373 0.000 1.167 274 D CA -0.201 54.063 54.000 0.440 0.000 1.086 274 D CB 0.598 41.645 40.800 0.411 0.000 1.210 274 D HN 0.051 nan 8.370 nan 0.000 0.631 275 D N -0.824 119.736 120.400 0.266 0.000 2.221 275 D HA -0.107 4.532 4.640 -0.001 0.000 0.204 275 D C 0.818 177.316 176.300 0.331 0.000 0.982 275 D CA 1.107 55.276 54.000 0.282 0.000 0.857 275 D CB -0.103 40.797 40.800 0.167 0.000 0.934 275 D HN 0.362 nan 8.370 nan 0.000 0.475 276 D N -0.662 119.848 120.400 0.183 0.000 2.305 276 D HA 0.231 4.871 4.640 -0.001 0.000 0.206 276 D C 1.404 177.596 176.300 -0.180 0.000 0.974 276 D CA 0.870 54.916 54.000 0.077 0.000 0.871 276 D CB 0.931 41.767 40.800 0.060 0.000 0.947 276 D HN 0.273 nan 8.370 nan 0.000 0.516 277 G N -0.706 107.951 108.800 -0.239 0.000 2.278 277 G HA2 0.005 3.965 3.960 -0.001 0.000 0.265 277 G HA3 0.005 3.965 3.960 -0.001 0.000 0.265 277 G C -1.430 173.426 174.900 -0.073 0.000 1.329 277 G CA -0.582 44.273 45.100 -0.410 0.000 1.017 277 G HN -0.018 nan 8.290 nan 0.000 0.472 278 V N 1.283 121.041 119.914 -0.261 0.000 2.465 278 V HA 0.684 4.803 4.120 -0.001 0.000 0.279 278 V C -0.032 176.106 176.094 0.074 0.000 1.045 278 V CA 0.083 62.245 62.300 -0.231 0.000 0.938 278 V CB 0.276 31.804 31.823 -0.491 0.000 0.986 278 V HN 1.066 nan 8.190 nan 0.000 0.467 279 F N 1.937 121.937 119.950 0.083 0.000 2.576 279 F HA 0.558 5.085 4.527 -0.001 0.000 0.313 279 F C -0.406 175.498 175.800 0.173 0.000 1.078 279 F CA -1.284 56.800 58.000 0.140 0.000 0.921 279 F CB 1.372 40.462 39.000 0.149 0.000 1.232 279 F HN 0.428 nan 8.300 nan 0.000 0.459 280 N N 1.703 120.562 118.700 0.265 0.000 2.530 280 N HA 0.186 4.925 4.740 -0.001 0.000 0.273 280 N C 0.122 175.781 175.510 0.248 0.000 1.173 280 N CA -0.595 52.403 53.050 -0.087 0.000 0.967 280 N CB 0.589 39.052 38.487 -0.039 0.000 1.109 280 N HN 0.584 nan 8.380 nan 0.000 0.453 281 F N 1.173 121.068 119.950 -0.091 0.000 2.416 281 F HA 0.117 4.644 4.527 -0.000 0.000 0.296 281 F C 0.822 176.648 175.800 0.043 0.000 1.099 281 F CA 0.483 58.537 58.000 0.091 0.000 1.427 281 F CB -0.334 38.692 39.000 0.045 0.000 1.079 281 F HN 0.489 nan 8.300 nan 0.000 0.536 282 E N -1.167 119.073 120.200 0.068 0.000 2.250 282 E HA 0.485 4.834 4.350 -0.001 0.000 0.265 282 E C 0.808 177.377 176.600 -0.052 0.000 1.033 282 E CA -0.128 56.211 56.400 -0.102 0.000 0.888 282 E CB 1.025 30.559 29.700 -0.278 0.000 1.151 282 E HN 0.077 nan 8.360 nan 0.000 0.412 283 G N 0.283 109.022 108.800 -0.101 0.000 3.324 283 G HA2 0.428 4.387 3.960 -0.001 0.000 0.251 283 G HA3 0.428 4.387 3.960 -0.001 0.000 0.251 283 G C 0.187 175.025 174.900 -0.105 0.000 1.072 283 G CA 0.352 45.438 45.100 -0.023 0.000 0.787 283 G HN 0.557 nan 8.290 nan 0.000 0.537 284 G N -0.744 107.922 108.800 -0.223 0.000 2.663 284 G HA2 0.517 4.477 3.960 -0.001 0.000 0.299 284 G HA3 0.517 4.477 3.960 -0.001 0.000 0.299 284 G C -1.534 173.144 174.900 -0.370 0.000 1.372 284 G CA -0.345 44.576 45.100 -0.298 0.000 0.781 284 G HN 0.183 nan 8.290 nan 0.000 0.491 285 S N -0.947 114.426 115.700 -0.545 0.000 2.521 285 S HA 0.507 4.977 4.470 -0.001 0.000 0.295 285 S C -1.757 172.498 174.600 -0.575 0.000 1.098 285 S CA -0.374 57.502 58.200 -0.539 0.000 0.999 285 S CB 1.642 64.529 63.200 -0.522 0.000 1.034 285 S HN 0.569 nan 8.310 nan 0.000 0.483 286 Y N 3.029 123.058 120.300 -0.451 0.000 2.854 286 Y HA 0.620 5.169 4.550 -0.001 0.000 0.330 286 Y C -0.133 175.656 175.900 -0.186 0.000 1.037 286 Y CA -1.386 56.530 58.100 -0.305 0.000 1.263 286 Y CB -0.178 38.171 38.460 -0.185 0.000 1.120 286 Y HN 0.770 nan 8.280 nan 0.000 0.532 287 A N 5.360 128.050 122.820 -0.217 0.000 2.304 287 A HA 0.522 4.841 4.320 -0.001 0.000 0.301 287 A C -0.292 177.189 177.584 -0.172 0.000 1.132 287 A CA -0.868 51.077 52.037 -0.155 0.000 0.819 287 A CB 0.583 19.563 19.000 -0.033 0.000 1.094 287 A HN 0.670 nan 8.150 nan 0.000 0.492 288 K N 0.813 121.137 120.400 -0.127 0.000 2.270 288 K HA 0.300 4.620 4.320 -0.001 0.000 0.276 288 K C 0.546 177.126 176.600 -0.032 0.000 1.023 288 K CA 0.546 56.779 56.287 -0.090 0.000 0.955 288 K CB 0.666 33.133 32.500 -0.056 0.000 0.975 288 K HN 0.802 nan 8.250 nan 0.000 0.471 289 T N -1.448 113.117 114.554 0.019 0.000 3.084 289 T HA 0.185 4.534 4.350 -0.001 0.000 0.270 289 T C 0.742 175.522 174.700 0.134 0.000 1.008 289 T CA -0.544 61.603 62.100 0.079 0.000 0.900 289 T CB -0.546 68.470 68.868 0.246 0.000 1.084 289 T HN 0.535 nan 8.240 nan 0.000 0.538 290 I N 0.452 121.072 120.570 0.082 0.000 2.618 290 I HA 0.323 4.492 4.170 -0.001 0.000 0.284 290 I C 0.403 176.558 176.117 0.063 0.000 1.146 290 I CA -0.530 60.822 61.300 0.087 0.000 1.425 290 I CB 0.142 38.170 38.000 0.047 0.000 1.383 290 I HN 0.138 nan 8.210 nan 0.000 0.562 291 K N 1.936 122.391 120.400 0.091 0.000 3.130 291 K HA -0.211 4.108 4.320 -0.001 0.000 0.282 291 K C -0.131 176.475 176.600 0.010 0.000 1.145 291 K CA 0.472 56.793 56.287 0.056 0.000 0.831 291 K CB -1.476 31.040 32.500 0.026 0.000 1.226 291 K HN 0.617 nan 8.250 nan 0.000 0.478 292 L N 1.669 122.874 121.223 -0.031 0.000 2.513 292 L HA 0.088 4.428 4.340 -0.001 0.000 0.272 292 L C 0.344 177.121 176.870 -0.156 0.000 1.187 292 L CA 0.872 55.602 54.840 -0.183 0.000 0.895 292 L CB 0.787 42.545 42.059 -0.501 0.000 1.147 292 L HN 0.246 nan 8.230 nan 0.000 0.483 293 S N 3.278 118.904 115.700 -0.124 0.000 2.526 293 S HA 0.386 4.855 4.470 -0.001 0.000 0.293 293 S C 0.534 174.993 174.600 -0.236 0.000 1.092 293 S CA -0.789 57.322 58.200 -0.147 0.000 0.980 293 S CB 1.556 64.692 63.200 -0.107 0.000 1.048 293 S HN 0.731 nan 8.310 nan 0.000 0.483 294 K N 0.792 120.898 120.400 -0.490 0.000 2.209 294 K HA -0.100 4.219 4.320 -0.001 0.000 0.204 294 K C 1.254 177.675 176.600 -0.299 0.000 1.048 294 K CA 1.364 57.265 56.287 -0.643 0.000 0.940 294 K CB -0.012 31.903 32.500 -0.975 0.000 0.729 294 K HN 0.662 nan 8.250 nan 0.000 0.451 295 E N 0.230 120.297 120.200 -0.222 0.000 2.028 295 E HA -0.132 4.218 4.350 -0.001 0.000 0.190 295 E C 1.978 178.512 176.600 -0.111 0.000 0.984 295 E CA 1.278 57.592 56.400 -0.143 0.000 0.800 295 E CB -0.265 29.366 29.700 -0.115 0.000 0.758 295 E HN 0.401 nan 8.360 nan 0.000 0.448 296 A N 1.157 123.915 122.820 -0.103 0.000 1.874 296 A HA -0.082 4.237 4.320 -0.001 0.000 0.214 296 A C 0.703 178.242 177.584 -0.076 0.000 1.189 296 A CA 0.882 52.870 52.037 -0.080 0.000 0.615 296 A CB -0.029 18.929 19.000 -0.070 0.000 0.830 296 A HN 0.038 nan 8.150 nan 0.000 0.443 297 E N -0.325 119.828 120.200 -0.079 0.000 3.167 297 E HA 0.211 4.560 4.350 -0.001 0.000 0.212 297 E C -2.110 174.465 176.600 -0.041 0.000 1.143 297 E CA -1.825 54.539 56.400 -0.059 0.000 1.002 297 E CB 1.160 30.828 29.700 -0.054 0.000 1.315 297 E HN 0.357 nan 8.360 nan 0.000 0.422 298 P HA -0.162 nan 4.420 nan 0.000 0.218 298 P C 0.549 177.842 177.300 -0.012 0.000 1.149 298 P CA 1.086 64.164 63.100 -0.037 0.000 0.817 298 P CB 0.621 32.286 31.700 -0.059 0.000 0.785 299 E N 0.243 120.424 120.200 -0.033 0.000 2.051 299 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 299 E C 2.269 178.827 176.600 -0.070 0.000 0.991 299 E CA 1.062 57.434 56.400 -0.046 0.000 0.799 299 E CB -1.020 28.656 29.700 -0.040 0.000 0.748 299 E HN 0.287 nan 8.360 nan 0.000 0.449 300 I N -0.309 120.235 120.570 -0.043 0.000 2.202 300 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 300 I C 2.146 178.196 176.117 -0.110 0.000 1.091 300 I CA 1.101 62.367 61.300 -0.056 0.000 1.368 300 I CB -0.293 37.711 38.000 0.006 0.000 1.058 300 I HN 0.125 nan 8.210 nan 0.000 0.410 301 Y N 1.833 122.029 120.300 -0.172 0.000 2.114 301 Y HA -0.334 4.215 4.550 -0.001 0.000 0.282 301 Y C 2.599 178.412 175.900 -0.145 0.000 1.165 301 Y CA 1.863 59.854 58.100 -0.181 0.000 1.148 301 Y CB -0.278 38.078 38.460 -0.173 0.000 0.972 301 Y HN 0.133 nan 8.280 nan 0.000 0.504 302 A N -0.129 122.705 122.820 0.023 0.000 2.067 302 A HA -0.046 4.274 4.320 -0.001 0.000 0.219 302 A C 2.275 179.742 177.584 -0.196 0.000 1.158 302 A CA 1.402 53.407 52.037 -0.053 0.000 0.661 302 A CB -1.252 17.727 19.000 -0.034 0.000 0.801 302 A HN 0.567 nan 8.150 nan 0.000 0.452 303 A N -0.258 122.378 122.820 -0.306 0.000 2.066 303 A HA 0.178 4.497 4.320 -0.001 0.000 0.218 303 A C 1.007 178.405 177.584 -0.309 0.000 1.157 303 A CA 0.343 52.089 52.037 -0.485 0.000 0.670 303 A CB -0.432 17.855 19.000 -1.189 0.000 0.804 303 A HN 0.459 nan 8.150 nan 0.000 0.453 304 I N 1.966 122.380 120.570 -0.260 0.000 2.311 304 I HA 0.215 4.385 4.170 -0.001 0.000 0.297 304 I C 0.679 176.732 176.117 -0.106 0.000 1.131 304 I CA -0.039 61.179 61.300 -0.136 0.000 1.289 304 I CB -0.315 37.589 38.000 -0.160 0.000 1.446 304 I HN 0.487 nan 8.210 nan 0.000 0.524 305 R N 4.468 124.955 120.500 -0.022 0.000 2.902 305 R HA 0.486 4.826 4.340 -0.001 0.000 0.264 305 R C -0.574 175.763 176.300 0.061 0.000 1.059 305 R CA -1.197 54.891 56.100 -0.020 0.000 0.935 305 R CB 0.849 31.086 30.300 -0.105 0.000 1.325 305 R HN 0.271 nan 8.270 nan 0.000 0.438 306 R N 0.483 121.006 120.500 0.039 0.000 2.583 306 R HA -0.052 4.287 4.340 -0.001 0.000 0.274 306 R C -0.706 175.656 176.300 0.102 0.000 0.998 306 R CA 1.798 57.941 56.100 0.071 0.000 1.081 306 R CB -0.030 30.240 30.300 -0.050 0.000 0.940 306 R HN 0.794 nan 8.270 nan 0.000 0.413 307 D N -0.291 120.202 120.400 0.155 0.000 2.277 307 D HA -0.144 4.495 4.640 -0.001 0.000 0.167 307 D C -0.565 175.843 176.300 0.179 0.000 0.974 307 D CA 1.544 55.590 54.000 0.076 0.000 1.013 307 D CB -1.283 39.299 40.800 -0.364 0.000 1.086 307 D HN 0.665 nan 8.370 nan 0.000 0.498 308 A N 0.007 122.919 122.820 0.154 0.000 2.304 308 A HA 0.644 4.963 4.320 -0.001 0.000 0.271 308 A C -0.275 177.348 177.584 0.064 0.000 1.091 308 A CA -0.159 51.931 52.037 0.089 0.000 0.812 308 A CB 0.795 19.875 19.000 0.133 0.000 1.056 308 A HN 0.224 nan 8.150 nan 0.000 0.489 309 L N 1.553 122.748 121.223 -0.047 0.000 2.406 309 L HA 0.516 4.856 4.340 -0.001 0.000 0.270 309 L C -1.052 175.796 176.870 -0.036 0.000 0.982 309 L CA -0.088 54.685 54.840 -0.112 0.000 0.843 309 L CB 1.077 42.930 42.059 -0.344 0.000 1.225 309 L HN 0.623 nan 8.230 nan 0.000 0.412 310 L N 4.039 125.239 121.223 -0.037 0.000 2.349 310 L HA 0.471 4.811 4.340 -0.001 0.000 0.275 310 L C 0.143 176.954 176.870 -0.099 0.000 1.115 310 L CA 0.018 54.838 54.840 -0.033 0.000 0.820 310 L CB 1.072 43.103 42.059 -0.046 0.000 1.135 310 L HN 0.618 nan 8.230 nan 0.000 0.445 311 E N 2.863 123.027 120.200 -0.060 0.000 2.216 311 E HA 0.243 4.593 4.350 -0.001 0.000 0.260 311 E C -0.357 176.207 176.600 -0.060 0.000 0.880 311 E CA -0.404 55.938 56.400 -0.097 0.000 0.765 311 E CB 0.705 30.399 29.700 -0.010 0.000 1.174 311 E HN 0.685 nan 8.360 nan 0.000 0.417 312 N N 0.911 119.552 118.700 -0.098 0.000 2.778 312 N HA -0.222 4.517 4.740 -0.001 0.000 0.249 312 N C 0.013 175.481 175.510 -0.070 0.000 1.069 312 N CA 0.803 53.811 53.050 -0.071 0.000 0.831 312 N CB -1.195 37.276 38.487 -0.026 0.000 1.142 312 N HN 0.325 nan 8.380 nan 0.000 0.573 313 V N -2.347 117.511 119.914 -0.094 0.000 2.834 313 V HA 0.456 4.576 4.120 -0.001 0.000 0.301 313 V C 0.930 176.936 176.094 -0.147 0.000 1.066 313 V CA -0.291 61.933 62.300 -0.127 0.000 1.052 313 V CB 1.635 33.331 31.823 -0.211 0.000 1.021 313 V HN 0.061 nan 8.190 nan 0.000 0.480 314 T N 4.048 118.511 114.554 -0.151 0.000 2.761 314 T HA 0.513 4.862 4.350 -0.001 0.000 0.296 314 T C -0.085 174.520 174.700 -0.158 0.000 0.934 314 T CA 0.050 62.075 62.100 -0.126 0.000 1.091 314 T CB 0.749 69.562 68.868 -0.091 0.000 0.896 314 T HN 1.346 nan 8.240 nan 0.000 0.515 315 V N 2.774 122.612 119.914 -0.125 0.000 2.540 315 V HA 0.679 4.799 4.120 -0.001 0.000 0.302 315 V C -0.241 175.806 176.094 -0.079 0.000 1.035 315 V CA -1.334 60.895 62.300 -0.119 0.000 0.873 315 V CB 1.487 33.240 31.823 -0.117 0.000 0.992 315 V HN 0.774 nan 8.190 nan 0.000 0.428 316 R N 3.656 124.117 120.500 -0.066 0.000 2.528 316 R HA 0.692 5.031 4.340 -0.001 0.000 0.271 316 R C 1.529 177.807 176.300 -0.037 0.000 1.056 316 R CA -0.091 55.982 56.100 -0.045 0.000 1.117 316 R CB 1.185 31.463 30.300 -0.035 0.000 1.085 316 R HN 0.926 nan 8.270 nan 0.000 0.530 317 A N 1.433 124.237 122.820 -0.028 0.000 1.917 317 A HA -0.069 4.251 4.320 -0.001 0.000 0.219 317 A C 1.048 178.621 177.584 -0.018 0.000 1.182 317 A CA 1.880 53.904 52.037 -0.022 0.000 0.633 317 A CB -0.513 18.477 19.000 -0.017 0.000 0.819 317 A HN 0.761 nan 8.150 nan 0.000 0.448 318 G N -5.620 103.171 108.800 -0.016 0.000 2.605 318 G HA2 0.544 4.503 3.960 -0.001 0.000 0.296 318 G HA3 0.544 4.503 3.960 -0.001 0.000 0.296 318 G C 0.840 175.734 174.900 -0.011 0.000 1.304 318 G CA 0.106 45.200 45.100 -0.010 0.000 0.941 318 G HN 1.475 nan 8.290 nan 0.000 0.475 319 G N -0.415 108.382 108.800 -0.005 0.000 2.377 319 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.250 319 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.250 319 G C 1.694 176.587 174.900 -0.012 0.000 1.039 319 G CA 2.058 47.157 45.100 -0.002 0.000 0.625 319 G HN 2.851 nan 8.290 nan 0.000 0.526 320 T N -0.246 114.291 114.554 -0.028 0.000 13.962 320 T HA -0.397 3.953 4.350 -0.001 0.000 0.419 320 T C 1.106 175.749 174.700 -0.095 0.000 1.441 320 T CA 1.869 63.936 62.100 -0.055 0.000 2.338 320 T CB -1.511 67.327 68.868 -0.050 0.000 2.769 320 T HN 1.667 nan 8.240 nan 0.000 0.367 321 I N 3.379 123.863 120.570 -0.142 0.000 2.668 321 I HA 0.302 4.472 4.170 -0.001 0.000 0.285 321 I C 0.423 176.403 176.117 -0.229 0.000 1.168 321 I CA 0.416 61.540 61.300 -0.293 0.000 1.424 321 I CB -0.006 37.653 38.000 -0.567 0.000 1.377 321 I HN 0.503 nan 8.210 nan 0.000 0.560 322 D N 6.748 127.000 120.400 -0.247 0.000 2.460 322 D HA 0.211 4.851 4.640 -0.001 0.000 0.268 322 D C 0.535 176.773 176.300 -0.103 0.000 1.153 322 D CA -0.522 53.416 54.000 -0.103 0.000 0.929 322 D CB 0.365 41.128 40.800 -0.062 0.000 1.015 322 D HN 0.306 nan 8.370 nan 0.000 0.502 323 F N 0.663 120.625 119.950 0.021 0.000 2.408 323 F HA -0.072 4.455 4.527 -0.001 0.000 0.300 323 F C 1.871 177.678 175.800 0.012 0.000 1.090 323 F CA 0.774 58.786 58.000 0.020 0.000 1.427 323 F CB 0.168 39.196 39.000 0.047 0.000 1.070 323 F HN 0.290 nan 8.300 nan 0.000 0.549 324 D N -0.771 119.727 120.400 0.164 0.000 2.249 324 D HA -0.091 4.549 4.640 -0.001 0.000 0.205 324 D C 0.525 176.856 176.300 0.052 0.000 0.962 324 D CA 0.583 54.641 54.000 0.096 0.000 0.860 324 D CB -0.368 40.475 40.800 0.072 0.000 0.955 324 D HN 0.157 nan 8.370 nan 0.000 0.505 325 D N 0.354 120.771 120.400 0.029 0.000 2.349 325 D HA 0.138 4.778 4.640 -0.001 0.000 0.266 325 D C 0.871 177.174 176.300 0.004 0.000 1.293 325 D CA 0.166 54.169 54.000 0.005 0.000 0.926 325 D CB 0.499 41.288 40.800 -0.018 0.000 1.090 325 D HN 0.048 nan 8.370 nan 0.000 0.502 326 G N 2.022 110.825 108.800 0.006 0.000 3.899 326 G HA2 0.022 3.981 3.960 -0.001 0.000 0.293 326 G HA3 0.022 3.981 3.960 -0.001 0.000 0.293 326 G C 1.268 176.164 174.900 -0.007 0.000 1.054 326 G CA 0.220 45.321 45.100 0.003 0.000 0.846 326 G HN 0.445 nan 8.290 nan 0.000 0.525 327 S N 0.363 116.056 115.700 -0.012 0.000 2.368 327 S HA -0.124 4.345 4.470 -0.001 0.000 0.225 327 S C 1.977 176.564 174.600 -0.022 0.000 1.030 327 S CA 1.375 59.566 58.200 -0.016 0.000 0.999 327 S CB -0.058 63.132 63.200 -0.016 0.000 0.844 327 S HN 0.391 nan 8.310 nan 0.000 0.459 328 K N 1.092 121.476 120.400 -0.027 0.000 2.044 328 K HA 0.053 4.372 4.320 -0.001 0.000 0.204 328 K C 0.622 177.200 176.600 -0.037 0.000 1.049 328 K CA 1.390 57.656 56.287 -0.035 0.000 0.945 328 K CB 0.107 32.584 32.500 -0.040 0.000 0.724 328 K HN 0.423 nan 8.250 nan 0.000 0.440 329 T N -1.324 113.213 114.554 -0.028 0.000 2.830 329 T HA 0.157 4.506 4.350 -0.001 0.000 0.322 329 T C -0.995 173.697 174.700 -0.012 0.000 1.501 329 T CA -0.707 61.377 62.100 -0.026 0.000 1.036 329 T CB 1.676 70.525 68.868 -0.032 0.000 1.379 329 T HN 0.192 nan 8.240 nan 0.000 0.493 330 E N 1.150 121.345 120.200 -0.009 0.000 2.472 330 E HA 0.127 4.477 4.350 -0.001 0.000 0.196 330 E C 0.733 177.336 176.600 0.005 0.000 1.033 330 E CA -0.124 56.278 56.400 0.002 0.000 0.886 330 E CB 0.231 29.933 29.700 0.002 0.000 0.944 330 E HN 0.499 nan 8.360 nan 0.000 0.492 331 N N 2.302 121.002 118.700 -0.000 0.000 2.802 331 N HA 0.004 4.744 4.740 -0.001 0.000 0.288 331 N C -0.514 175.008 175.510 0.021 0.000 1.268 331 N CA -0.164 52.891 53.050 0.008 0.000 1.035 331 N CB 0.293 38.780 38.487 0.001 0.000 1.353 331 N HN 0.005 nan 8.380 nan 0.000 0.522 332 T N -0.742 113.821 114.554 0.015 0.000 2.907 332 T HA 0.374 4.724 4.350 -0.001 0.000 0.298 332 T C 0.172 174.866 174.700 -0.009 0.000 1.017 332 T CA -0.524 61.588 62.100 0.020 0.000 1.118 332 T CB 1.544 70.436 68.868 0.040 0.000 0.948 332 T HN 0.126 nan 8.240 nan 0.000 0.531 333 R N 1.016 121.501 120.500 -0.026 0.000 2.855 333 R HA 0.853 5.193 4.340 -0.001 0.000 0.266 333 R C -1.411 174.885 176.300 -0.008 0.000 1.034 333 R CA -1.075 54.952 56.100 -0.122 0.000 0.944 333 R CB 1.707 31.763 30.300 -0.407 0.000 1.219 333 R HN 0.583 nan 8.270 nan 0.000 0.474 334 V N 0.585 120.494 119.914 -0.009 0.000 2.817 334 V HA 0.510 4.629 4.120 -0.001 0.000 0.303 334 V C -1.104 175.022 176.094 0.054 0.000 1.151 334 V CA -0.368 61.982 62.300 0.084 0.000 0.929 334 V CB 2.196 34.111 31.823 0.154 0.000 1.030 334 V HN 0.974 nan 8.190 nan 0.000 0.427 335 S N 6.171 121.896 115.700 0.041 0.000 2.532 335 S HA 0.979 5.448 4.470 -0.001 0.000 0.301 335 S C -1.095 173.384 174.600 -0.201 0.000 1.083 335 S CA -0.514 57.574 58.200 -0.186 0.000 1.025 335 S CB 1.918 64.958 63.200 -0.267 0.000 1.056 335 S HN 1.569 nan 8.310 nan 0.000 0.494 336 Y N -2.108 118.041 120.300 -0.251 0.000 2.592 336 Y HA 0.716 5.266 4.550 -0.001 0.000 0.334 336 Y C -3.358 172.252 175.900 -0.483 0.000 1.136 336 Y CA -2.732 55.123 58.100 -0.409 0.000 1.042 336 Y CB 0.224 38.433 38.460 -0.417 0.000 1.325 336 Y HN 0.491 nan 8.280 nan 0.000 0.457 337 P HA 0.112 nan 4.420 nan 0.000 0.269 337 P C 0.959 178.029 177.300 -0.383 0.000 1.209 337 P CA -0.060 62.755 63.100 -0.476 0.000 0.776 337 P CB 1.797 33.041 31.700 -0.760 0.000 0.876 338 I N 3.060 123.522 120.570 -0.180 0.000 2.315 338 I HA -0.318 3.852 4.170 -0.001 0.000 0.251 338 I C 1.880 178.020 176.117 0.037 0.000 1.125 338 I CA 1.458 62.746 61.300 -0.021 0.000 1.392 338 I CB -0.279 37.732 38.000 0.018 0.000 1.065 338 I HN 0.362 nan 8.210 nan 0.000 0.424 339 Y N -1.435 118.939 120.300 0.124 0.000 2.680 339 Y HA -0.125 4.425 4.550 -0.001 0.000 0.303 339 Y C 2.006 178.005 175.900 0.165 0.000 1.166 339 Y CA 0.753 58.927 58.100 0.124 0.000 1.344 339 Y CB -1.897 36.628 38.460 0.107 0.000 1.002 339 Y HN 0.276 nan 8.280 nan 0.000 0.537 340 H N 0.174 119.126 119.070 -0.198 0.000 2.559 340 H HA 0.115 4.670 4.556 -0.001 0.000 0.273 340 H C -0.109 175.124 175.328 -0.158 0.000 1.000 340 H CA -0.100 55.830 56.048 -0.196 0.000 1.195 340 H CB 0.405 29.940 29.762 -0.379 0.000 1.368 340 H HN 0.195 nan 8.280 nan 0.000 0.592 341 I N 1.395 121.995 120.570 0.049 0.000 2.354 341 I HA -0.016 4.153 4.170 -0.001 0.000 0.292 341 I C 0.630 176.769 176.117 0.036 0.000 0.989 341 I CA -0.408 60.902 61.300 0.016 0.000 1.188 341 I CB 1.682 39.713 38.000 0.052 0.000 1.342 341 I HN 0.097 nan 8.210 nan 0.000 0.457 342 D N 3.489 123.894 120.400 0.008 0.000 2.103 342 D HA -0.135 4.505 4.640 -0.001 0.000 0.199 342 D C 1.070 177.379 176.300 0.015 0.000 0.978 342 D CA 1.300 55.308 54.000 0.014 0.000 0.829 342 D CB 0.142 40.939 40.800 -0.006 0.000 0.981 342 D HN 0.541 nan 8.370 nan 0.000 0.464 343 N N 0.870 119.571 118.700 0.003 0.000 3.193 343 N HA 0.100 4.840 4.740 -0.001 0.000 0.312 343 N C -0.325 175.188 175.510 0.005 0.000 1.261 343 N CA -0.175 52.873 53.050 -0.002 0.000 1.208 343 N CB -0.432 38.045 38.487 -0.017 0.000 1.471 343 N HN 0.266 nan 8.380 nan 0.000 0.548 344 I N -2.374 118.209 120.570 0.021 0.000 3.108 344 I HA 0.479 4.648 4.170 -0.001 0.000 0.312 344 I C -0.338 175.797 176.117 0.030 0.000 1.095 344 I CA -1.115 60.203 61.300 0.029 0.000 1.000 344 I CB 1.518 39.549 38.000 0.053 0.000 1.229 344 I HN -0.304 nan 8.210 nan 0.000 0.454 345 V N 3.768 123.701 119.914 0.032 0.000 2.455 345 V HA 0.311 4.431 4.120 -0.001 0.000 0.273 345 V C 0.199 176.321 176.094 0.047 0.000 1.045 345 V CA -0.128 62.191 62.300 0.032 0.000 0.976 345 V CB 0.350 32.190 31.823 0.029 0.000 0.993 345 V HN 0.855 nan 8.190 nan 0.000 0.475 346 K N 6.008 126.434 120.400 0.042 0.000 2.482 346 K HA 0.625 4.945 4.320 -0.001 0.000 0.257 346 K C -2.244 174.378 176.600 0.037 0.000 0.969 346 K CA -1.435 54.882 56.287 0.049 0.000 0.842 346 K CB 1.834 34.365 32.500 0.052 0.000 1.359 346 K HN 0.323 nan 8.250 nan 0.000 0.441 347 P HA 0.075 nan 4.420 nan 0.000 0.236 347 P C -0.165 177.171 177.300 0.059 0.000 1.177 347 P CA 0.139 63.266 63.100 0.045 0.000 0.773 347 P CB 0.329 32.049 31.700 0.033 0.000 0.878 348 V N 0.399 120.346 119.914 0.055 0.000 2.555 348 V HA 0.202 4.321 4.120 -0.001 0.000 0.302 348 V C 0.436 176.575 176.094 0.074 0.000 1.038 348 V CA -0.527 61.811 62.300 0.064 0.000 0.887 348 V CB 1.884 33.734 31.823 0.045 0.000 0.991 348 V HN -0.102 nan 8.190 nan 0.000 0.434 349 S N 5.134 120.891 115.700 0.095 0.000 4.120 349 S HA 0.279 4.749 4.470 -0.001 0.000 0.215 349 S C -0.024 174.658 174.600 0.137 0.000 1.347 349 S CA -0.328 57.936 58.200 0.107 0.000 0.889 349 S CB -0.835 62.431 63.200 0.109 0.000 1.585 349 S HN 0.815 nan 8.310 nan 0.000 0.447 350 K N -0.613 119.851 120.400 0.107 0.000 2.607 350 K HA 0.827 5.147 4.320 -0.001 0.000 0.287 350 K C -1.121 175.510 176.600 0.051 0.000 0.996 350 K CA -1.101 55.257 56.287 0.119 0.000 0.876 350 K CB 1.082 33.674 32.500 0.154 0.000 1.496 350 K HN 0.177 nan 8.250 nan 0.000 0.415 351 A N 0.724 123.554 122.820 0.016 0.000 2.765 351 A HA 0.823 5.142 4.320 -0.001 0.000 0.305 351 A C -0.176 177.370 177.584 -0.063 0.000 1.229 351 A CA -0.411 51.611 52.037 -0.024 0.000 0.653 351 A CB 0.512 19.485 19.000 -0.046 0.000 1.375 351 A HN 0.907 nan 8.150 nan 0.000 0.540 352 G N -1.097 107.666 108.800 -0.063 0.000 2.486 352 G HA2 0.468 4.428 3.960 -0.001 0.000 0.272 352 G HA3 0.468 4.428 3.960 -0.001 0.000 0.272 352 G C -0.202 174.598 174.900 -0.167 0.000 1.426 352 G CA -0.370 44.691 45.100 -0.065 0.000 1.058 352 G HN 0.680 nan 8.290 nan 0.000 0.531 353 H N -0.235 118.848 119.070 0.021 0.000 2.652 353 H HA 0.371 4.926 4.556 -0.001 0.000 0.349 353 H C 0.670 175.912 175.328 -0.143 0.000 1.099 353 H CA 0.126 56.193 56.048 0.032 0.000 1.417 353 H CB 1.073 31.023 29.762 0.313 0.000 1.457 353 H HN 0.543 nan 8.280 nan 0.000 0.568 354 A N 2.143 124.723 122.820 -0.401 0.000 2.440 354 A HA 0.157 4.477 4.320 -0.001 0.000 0.251 354 A C 1.170 178.737 177.584 -0.028 0.000 1.089 354 A CA -0.024 51.783 52.037 -0.384 0.000 0.779 354 A CB 0.036 18.560 19.000 -0.792 0.000 1.022 354 A HN 0.868 nan 8.150 nan 0.000 0.492 355 T N -1.074 113.464 114.554 -0.026 0.000 3.010 355 T HA 0.285 4.635 4.350 -0.001 0.000 0.257 355 T C 0.298 175.008 174.700 0.016 0.000 1.020 355 T CA 0.025 62.149 62.100 0.041 0.000 0.938 355 T CB 0.154 69.042 68.868 0.033 0.000 1.049 355 T HN 0.452 nan 8.240 nan 0.000 0.522 356 K N 1.736 122.106 120.400 -0.051 0.000 2.541 356 K HA 0.611 4.931 4.320 -0.001 0.000 0.250 356 K C -1.611 174.900 176.600 -0.148 0.000 0.950 356 K CA -0.485 55.761 56.287 -0.068 0.000 0.805 356 K CB 2.914 35.338 32.500 -0.126 0.000 1.166 356 K HN 0.011 nan 8.250 nan 0.000 0.430 357 V N 5.022 124.871 119.914 -0.109 0.000 2.384 357 V HA 0.513 4.632 4.120 -0.001 0.000 0.287 357 V C -0.063 175.878 176.094 -0.255 0.000 1.020 357 V CA -0.776 61.427 62.300 -0.161 0.000 0.850 357 V CB 1.416 33.162 31.823 -0.128 0.000 0.987 357 V HN 0.575 nan 8.190 nan 0.000 0.436 358 I N 5.378 125.797 120.570 -0.252 0.000 2.389 358 I HA 0.459 4.629 4.170 -0.001 0.000 0.288 358 I C -1.072 175.115 176.117 0.116 0.000 0.999 358 I CA -0.326 60.872 61.300 -0.169 0.000 1.129 358 I CB 1.553 39.364 38.000 -0.315 0.000 1.288 358 I HN 0.352 nan 8.210 nan 0.000 0.444 359 F N 6.651 126.668 119.950 0.112 0.000 2.404 359 F HA 0.506 5.033 4.527 -0.001 0.000 0.354 359 F C 0.044 175.908 175.800 0.106 0.000 1.122 359 F CA -1.004 57.045 58.000 0.081 0.000 1.080 359 F CB 0.922 40.053 39.000 0.219 0.000 1.131 359 F HN 0.161 nan 8.300 nan 0.000 0.471 360 L N 2.579 123.947 121.223 0.242 0.000 2.322 360 L HA 0.725 5.065 4.340 -0.001 0.000 0.279 360 L C 0.299 177.307 176.870 0.230 0.000 1.036 360 L CA -0.357 54.608 54.840 0.208 0.000 0.807 360 L CB 2.151 44.302 42.059 0.154 0.000 1.226 360 L HN 0.617 nan 8.230 nan 0.000 0.433 361 T N 1.324 116.013 114.554 0.225 0.000 2.843 361 T HA 0.744 5.093 4.350 -0.001 0.000 0.302 361 T C -1.699 173.095 174.700 0.156 0.000 1.232 361 T CA -0.410 61.817 62.100 0.211 0.000 1.009 361 T CB 1.798 70.862 68.868 0.327 0.000 1.254 361 T HN 0.626 nan 8.240 nan 0.000 0.504 362 A N 2.594 125.468 122.820 0.089 0.000 2.586 362 A HA 0.530 4.850 4.320 -0.001 0.000 0.320 362 A C -0.686 176.965 177.584 0.111 0.000 1.281 362 A CA -0.514 51.582 52.037 0.099 0.000 0.775 362 A CB 0.438 19.475 19.000 0.061 0.000 1.122 362 A HN 0.691 nan 8.150 nan 0.000 0.470 363 D N 3.141 123.685 120.400 0.240 0.000 2.435 363 D HA 0.417 5.057 4.640 -0.001 0.000 0.230 363 D C 1.183 177.677 176.300 0.323 0.000 1.215 363 D CA 0.501 54.732 54.000 0.384 0.000 0.947 363 D CB 0.920 41.992 40.800 0.454 0.000 1.048 363 D HN 0.466 nan 8.370 nan 0.000 0.512 364 A N 3.335 126.313 122.820 0.264 0.000 2.168 364 A HA -0.065 4.255 4.320 -0.001 0.000 0.215 364 A C 1.470 179.094 177.584 0.067 0.000 1.152 364 A CA 0.463 52.562 52.037 0.103 0.000 0.716 364 A CB -0.527 18.457 19.000 -0.027 0.000 0.794 364 A HN 0.568 nan 8.150 nan 0.000 0.465 365 F N -0.368 119.684 119.950 0.172 0.000 2.615 365 F HA 0.254 4.780 4.527 -0.001 0.000 0.297 365 F C 1.894 177.804 175.800 0.183 0.000 1.124 365 F CA 0.648 58.742 58.000 0.158 0.000 1.451 365 F CB -0.203 38.905 39.000 0.181 0.000 1.103 365 F HN 0.344 nan 8.300 nan 0.000 0.569 366 G N 0.575 109.600 108.800 0.374 0.000 2.295 366 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.287 366 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.287 366 G C 0.662 175.848 174.900 0.476 0.000 1.055 366 G CA 0.444 45.768 45.100 0.374 0.000 0.922 366 G HN 0.271 nan 8.290 nan 0.000 0.503 367 V N -0.405 119.715 119.914 0.344 0.000 2.806 367 V HA 0.305 4.424 4.120 -0.001 0.000 0.239 367 V C 1.800 178.085 176.094 0.319 0.000 1.113 367 V CA 0.841 63.299 62.300 0.263 0.000 1.137 367 V CB -0.099 31.658 31.823 -0.109 0.000 0.865 367 V HN 0.407 nan 8.190 nan 0.000 0.482 368 L N 1.931 123.217 121.223 0.105 0.000 2.439 368 L HA 0.253 4.592 4.340 -0.001 0.000 0.269 368 L C -2.275 174.668 176.870 0.121 0.000 1.179 368 L CA -1.418 53.434 54.840 0.020 0.000 0.828 368 L CB -0.058 42.002 42.059 0.003 0.000 1.106 368 L HN 0.124 nan 8.230 nan 0.000 0.467 369 P HA 0.181 nan 4.420 nan 0.000 0.274 369 P C -2.179 175.167 177.300 0.077 0.000 1.237 369 P CA -1.372 61.768 63.100 0.067 0.000 0.793 369 P CB 0.237 31.939 31.700 0.003 0.000 0.977 370 P HA -0.092 nan 4.420 nan 0.000 0.216 370 P C 0.058 177.400 177.300 0.070 0.000 1.150 370 P CA 1.316 64.463 63.100 0.078 0.000 0.837 370 P CB 0.300 32.038 31.700 0.063 0.000 0.786 371 V N -2.048 117.899 119.914 0.054 0.000 2.891 371 V HA 0.534 4.653 4.120 -0.001 0.000 0.304 371 V C -1.604 174.516 176.094 0.044 0.000 1.171 371 V CA -0.524 61.815 62.300 0.065 0.000 0.943 371 V CB 2.364 34.219 31.823 0.054 0.000 1.037 371 V HN -0.175 nan 8.190 nan 0.000 0.427 372 S N 5.251 120.992 115.700 0.067 0.000 2.546 372 S HA 0.627 5.097 4.470 -0.001 0.000 0.274 372 S C -0.956 173.650 174.600 0.011 0.000 1.121 372 S CA -0.743 57.457 58.200 -0.000 0.000 0.887 372 S CB 2.037 65.201 63.200 -0.060 0.000 1.094 372 S HN 0.895 nan 8.310 nan 0.000 0.474 373 R N 1.922 122.369 120.500 -0.088 0.000 2.207 373 R HA 0.458 4.797 4.340 -0.001 0.000 0.334 373 R C -1.243 174.882 176.300 -0.291 0.000 1.013 373 R CA -0.606 55.281 56.100 -0.356 0.000 0.858 373 R CB 0.191 30.339 30.300 -0.253 0.000 1.094 373 R HN 0.410 nan 8.270 nan 0.000 0.457 374 L N 3.218 124.236 121.223 -0.341 0.000 2.395 374 L HA 0.273 4.613 4.340 -0.001 0.000 0.269 374 L C 0.844 177.625 176.870 -0.148 0.000 1.133 374 L CA 0.213 54.947 54.840 -0.176 0.000 0.812 374 L CB 1.467 43.460 42.059 -0.110 0.000 1.125 374 L HN 0.763 nan 8.230 nan 0.000 0.452 375 T N -1.016 113.500 114.554 -0.063 0.000 2.847 375 T HA 0.526 4.876 4.350 -0.001 0.000 0.279 375 T C 1.237 175.928 174.700 -0.015 0.000 0.984 375 T CA -0.161 61.911 62.100 -0.047 0.000 0.988 375 T CB 0.971 69.824 68.868 -0.025 0.000 1.040 375 T HN 0.602 nan 8.240 nan 0.000 0.528 376 A N 0.898 123.709 122.820 -0.015 0.000 1.908 376 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 376 A C 2.049 179.662 177.584 0.049 0.000 1.181 376 A CA 1.867 53.907 52.037 0.004 0.000 0.627 376 A CB -1.064 17.931 19.000 -0.008 0.000 0.818 376 A HN 0.929 nan 8.150 nan 0.000 0.445 377 D N -0.678 119.751 120.400 0.049 0.000 2.144 377 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 377 D C 2.144 178.525 176.300 0.135 0.000 0.978 377 D CA 1.286 55.332 54.000 0.078 0.000 0.833 377 D CB -0.348 40.477 40.800 0.042 0.000 0.961 377 D HN 0.636 nan 8.370 nan 0.000 0.470 378 Q N 0.070 119.951 119.800 0.135 0.000 2.167 378 Q HA -0.071 4.269 4.340 -0.001 0.000 0.202 378 Q C 2.067 178.312 176.000 0.409 0.000 0.970 378 Q CA 1.045 57.003 55.803 0.259 0.000 0.855 378 Q CB -0.001 28.857 28.738 0.200 0.000 0.911 378 Q HN 0.197 nan 8.270 nan 0.000 0.438 379 T N 1.055 115.780 114.554 0.285 0.000 2.708 379 T HA -0.184 4.166 4.350 -0.001 0.000 0.266 379 T C 1.759 176.727 174.700 0.446 0.000 1.037 379 T CA 1.189 63.511 62.100 0.370 0.000 1.146 379 T CB -0.132 68.824 68.868 0.146 0.000 0.865 379 T HN 0.311 nan 8.240 nan 0.000 0.435 380 Q N -0.498 119.478 119.800 0.294 0.000 2.050 380 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 380 Q C 2.122 178.294 176.000 0.288 0.000 0.980 380 Q CA 1.588 57.557 55.803 0.277 0.000 0.840 380 Q CB -0.338 28.517 28.738 0.195 0.000 0.898 380 Q HN 0.604 nan 8.270 nan 0.000 0.424 381 Y N 0.884 121.260 120.300 0.126 0.000 2.097 381 Y HA -0.299 4.251 4.550 -0.001 0.000 0.282 381 Y C 2.242 178.124 175.900 -0.031 0.000 1.152 381 Y CA 1.905 59.971 58.100 -0.056 0.000 1.136 381 Y CB -0.167 38.120 38.460 -0.287 0.000 0.975 381 Y HN 0.238 nan 8.280 nan 0.000 0.498 382 H N -1.799 117.488 119.070 0.361 0.000 2.462 382 H HA -0.135 4.421 4.556 -0.001 0.000 0.292 382 H C 2.015 177.356 175.328 0.021 0.000 1.049 382 H CA 1.378 57.611 56.048 0.309 0.000 1.334 382 H CB -0.447 29.599 29.762 0.473 0.000 1.404 382 H HN 0.429 nan 8.280 nan 0.000 0.544 383 F N 1.582 121.482 119.950 -0.083 0.000 2.146 383 F HA -0.107 4.419 4.527 -0.001 0.000 0.298 383 F C 2.190 177.741 175.800 -0.415 0.000 1.096 383 F CA 0.805 58.573 58.000 -0.387 0.000 1.275 383 F CB -0.573 38.345 39.000 -0.137 0.000 1.008 383 F HN -0.044 nan 8.300 nan 0.000 0.480 384 L N -0.803 120.251 121.223 -0.281 0.000 2.093 384 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 384 L C 2.496 179.134 176.870 -0.388 0.000 1.085 384 L CA 1.323 55.892 54.840 -0.452 0.000 0.755 384 L CB -0.854 41.028 42.059 -0.294 0.000 0.904 384 L HN 0.048 nan 8.230 nan 0.000 0.435 385 S N -0.136 115.422 115.700 -0.237 0.000 2.368 385 S HA -0.063 4.406 4.470 -0.001 0.000 0.224 385 S C 1.445 175.991 174.600 -0.089 0.000 1.029 385 S CA 0.884 59.060 58.200 -0.040 0.000 0.988 385 S CB -0.544 62.724 63.200 0.114 0.000 0.838 385 S HN 0.616 nan 8.310 nan 0.000 0.462 386 G N 1.929 110.441 108.800 -0.481 0.000 2.371 386 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.299 386 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.299 386 G C -0.131 174.588 174.900 -0.302 0.000 1.014 386 G CA 0.257 44.832 45.100 -0.875 0.000 1.097 386 G HN 0.450 nan 8.290 nan 0.000 0.512 387 F N 0.762 120.564 119.950 -0.247 0.000 2.382 387 F HA 0.724 5.250 4.527 -0.001 0.000 0.331 387 F C 0.507 176.240 175.800 -0.111 0.000 1.121 387 F CA 0.574 58.346 58.000 -0.379 0.000 1.183 387 F CB 1.970 40.728 39.000 -0.403 0.000 1.207 387 F HN 0.280 nan 8.300 nan 0.000 0.555 388 T N 3.260 116.979 114.554 -1.390 0.000 2.907 388 T HA 0.640 4.990 4.350 -0.001 0.000 0.344 388 T C -1.886 172.195 174.700 -1.033 0.000 1.675 388 T CA -0.151 61.340 62.100 -1.014 0.000 1.076 388 T CB 0.652 69.326 68.868 -0.324 0.000 1.483 388 T HN 1.117 nan 8.240 nan 0.000 0.487 389 A N 1.523 123.998 122.820 -0.576 0.000 2.515 389 A HA 1.044 5.364 4.320 -0.001 0.000 0.296 389 A C -0.651 176.882 177.584 -0.085 0.000 1.094 389 A CA -0.120 51.792 52.037 -0.209 0.000 0.718 389 A CB 1.600 20.680 19.000 0.133 0.000 1.307 389 A HN 1.484 nan 8.150 nan 0.000 0.408 390 A N -0.160 122.629 122.820 -0.051 0.000 2.486 390 A HA 0.963 5.283 4.320 -0.001 0.000 0.289 390 A C 0.387 177.938 177.584 -0.055 0.000 1.176 390 A CA -0.058 51.957 52.037 -0.037 0.000 0.757 390 A CB 0.591 19.575 19.000 -0.027 0.000 1.337 390 A HN 2.821 nan 8.150 nan 0.000 0.423 391 A N -1.322 121.473 122.820 -0.041 0.000 2.060 391 A HA 0.436 4.756 4.320 -0.001 0.000 0.267 391 A C 0.485 178.001 177.584 -0.112 0.000 1.378 391 A CA 1.480 53.482 52.037 -0.059 0.000 0.733 391 A CB -1.836 17.134 19.000 -0.050 0.000 1.188 391 A HN 2.863 nan 8.150 nan 0.000 0.311 402 T N 4.002 118.527 114.554 -0.048 0.000 2.788 402 T HA 0.522 4.872 4.350 -0.001 0.000 0.296 402 T C -2.468 172.296 174.700 0.107 0.000 1.009 402 T CA -1.099 61.034 62.100 0.055 0.000 0.949 402 T CB 1.500 70.380 68.868 0.021 0.000 0.946 402 T HN 0.292 nan 8.240 nan 0.000 0.453 403 P HA 0.406 nan 4.420 nan 0.000 0.277 403 P C -0.828 176.456 177.300 -0.026 0.000 1.240 403 P CA -0.372 62.818 63.100 0.151 0.000 0.798 403 P CB 0.939 32.865 31.700 0.376 0.000 0.979 404 T N 2.173 116.551 114.554 -0.293 0.000 2.921 404 T HA 0.530 4.879 4.350 -0.001 0.000 0.297 404 T C -1.017 173.439 174.700 -0.407 0.000 1.013 404 T CA -0.043 61.936 62.100 -0.203 0.000 0.990 404 T CB 0.475 69.248 68.868 -0.159 0.000 1.023 404 T HN 0.131 nan 8.240 nan 0.000 0.447 405 F N 1.770 121.693 119.950 -0.046 0.000 2.496 405 F HA 0.561 5.088 4.527 -0.001 0.000 0.341 405 F C 0.511 176.247 175.800 -0.107 0.000 1.134 405 F CA -0.721 57.228 58.000 -0.085 0.000 0.968 405 F CB 1.958 40.904 39.000 -0.090 0.000 1.205 405 F HN 0.422 nan 8.300 nan 0.000 0.436 406 S N 3.082 118.757 115.700 -0.042 0.000 2.594 406 S HA 0.732 5.201 4.470 -0.001 0.000 0.322 406 S C -0.161 174.290 174.600 -0.248 0.000 1.085 406 S CA -0.611 57.535 58.200 -0.090 0.000 1.116 406 S CB 0.410 63.579 63.200 -0.053 0.000 0.979 406 S HN 0.775 nan 8.310 nan 0.000 0.465 407 A N 3.050 125.740 122.820 -0.217 0.000 2.567 407 A HA 0.250 4.569 4.320 -0.001 0.000 0.240 407 A C 1.398 178.638 177.584 -0.574 0.000 1.053 407 A CA 0.416 52.207 52.037 -0.410 0.000 0.755 407 A CB -1.251 17.532 19.000 -0.361 0.000 0.978 407 A HN 1.727 nan 8.150 nan 0.000 0.507 408 C N 0.693 119.437 119.300 -0.927 0.000 4.297 408 C HA -0.232 4.228 4.460 -0.001 0.000 0.290 408 C C 0.731 175.449 174.990 -0.453 0.000 1.444 408 C CA 0.802 59.071 59.018 -1.249 0.000 1.982 408 C CB -3.254 23.897 27.740 -0.981 0.000 1.276 408 C HN 1.590 nan 8.230 nan 0.000 0.797 409 F N -2.348 117.437 119.950 -0.275 0.000 3.084 409 F HA -0.121 4.405 4.527 -0.001 0.000 0.286 409 F C 1.045 177.009 175.800 0.272 0.000 0.855 409 F CA 1.692 59.724 58.000 0.053 0.000 1.091 409 F CB -1.591 37.535 39.000 0.209 0.000 1.177 409 F HN 0.862 nan 8.300 nan 0.000 0.542 410 G N -1.577 107.331 108.800 0.179 0.000 4.918 410 G HA2 0.530 4.490 3.960 -0.001 0.000 0.220 410 G HA3 0.530 4.490 3.960 -0.001 0.000 0.220 410 G C 0.556 175.396 174.900 -0.100 0.000 2.090 410 G CA 0.015 45.223 45.100 0.181 0.000 0.632 410 G HN 0.639 nan 8.290 nan 0.000 0.234 411 A N 0.571 123.296 122.820 -0.158 0.000 1.948 411 A HA 0.196 4.515 4.320 -0.001 0.000 0.220 411 A C 2.661 180.110 177.584 -0.224 0.000 1.177 411 A CA 2.613 54.557 52.037 -0.156 0.000 0.636 411 A CB -0.300 18.663 19.000 -0.063 0.000 0.815 411 A HN 1.514 nan 8.150 nan 0.000 0.449 412 A N -1.826 120.691 122.820 -0.506 0.000 2.172 412 A HA 0.186 4.505 4.320 -0.001 0.000 0.216 412 A C 1.183 178.290 177.584 -0.795 0.000 1.154 412 A CA 1.109 52.722 52.037 -0.706 0.000 0.701 412 A CB -0.585 17.873 19.000 -0.903 0.000 0.789 412 A HN 0.531 nan 8.150 nan 0.000 0.465 413 F N -1.693 118.220 119.950 -0.061 0.000 2.688 413 F HA 0.383 4.910 4.527 -0.001 0.000 0.310 413 F C -0.106 175.546 175.800 -0.246 0.000 1.098 413 F CA -1.334 56.576 58.000 -0.149 0.000 1.228 413 F CB -0.017 38.859 39.000 -0.206 0.000 1.042 413 F HN -0.116 nan 8.300 nan 0.000 0.557 414 L N 0.302 121.459 121.223 -0.110 0.000 2.367 414 L HA 0.268 4.607 4.340 -0.001 0.000 0.275 414 L C 1.223 178.122 176.870 0.049 0.000 1.129 414 L CA 0.529 55.291 54.840 -0.131 0.000 0.839 414 L CB 1.109 43.050 42.059 -0.195 0.000 1.133 414 L HN -0.002 nan 8.230 nan 0.000 0.453 415 S N 2.182 117.879 115.700 -0.005 0.000 2.524 415 S HA 0.309 4.779 4.470 -0.001 0.000 0.222 415 S C 0.252 174.560 174.600 -0.486 0.000 1.040 415 S CA -0.199 57.747 58.200 -0.423 0.000 0.915 415 S CB 0.412 63.319 63.200 -0.490 0.000 0.831 415 S HN 0.216 nan 8.310 nan 0.000 0.492 416 L N 0.990 122.161 121.223 -0.087 0.000 2.298 416 L HA 0.500 4.840 4.340 -0.001 0.000 0.268 416 L C 0.057 176.834 176.870 -0.154 0.000 1.010 416 L CA -1.074 53.675 54.840 -0.152 0.000 0.812 416 L CB 0.214 42.048 42.059 -0.375 0.000 1.331 416 L HN 0.189 nan 8.230 nan 0.000 0.450 417 H N 1.854 120.718 119.070 -0.342 0.000 2.964 417 H HA 0.074 4.630 4.556 -0.001 0.000 0.328 417 H C -1.716 173.289 175.328 -0.538 0.000 1.030 417 H CA -0.404 55.245 56.048 -0.665 0.000 1.445 417 H CB 0.873 30.426 29.762 -0.349 0.000 1.449 417 H HN 0.317 nan 8.280 nan 0.000 0.581 418 P HA -0.254 nan 4.420 nan 0.000 0.218 418 P C 1.356 178.470 177.300 -0.310 0.000 1.152 418 P CA 2.629 65.331 63.100 -0.664 0.000 0.857 418 P CB 0.015 31.043 31.700 -1.120 0.000 0.787 419 T N -3.400 111.005 114.554 -0.248 0.000 2.849 419 T HA -0.226 4.124 4.350 -0.001 0.000 0.270 419 T C 1.800 176.480 174.700 -0.032 0.000 1.066 419 T CA 1.124 63.194 62.100 -0.050 0.000 1.130 419 T CB -0.943 67.977 68.868 0.085 0.000 0.864 419 T HN 0.251 nan 8.240 nan 0.000 0.481 420 Q N 0.007 119.742 119.800 -0.108 0.000 2.124 420 Q HA -0.090 4.249 4.340 -0.001 0.000 0.202 420 Q C 2.087 177.952 176.000 -0.225 0.000 0.977 420 Q CA 1.592 57.262 55.803 -0.220 0.000 0.850 420 Q CB -0.381 28.131 28.738 -0.377 0.000 0.901 420 Q HN 0.704 nan 8.270 nan 0.000 0.429 421 Y N 0.257 120.543 120.300 -0.023 0.000 2.200 421 Y HA -0.169 4.381 4.550 -0.001 0.000 0.290 421 Y C 2.471 178.491 175.900 0.199 0.000 1.137 421 Y CA 0.959 59.125 58.100 0.109 0.000 1.163 421 Y CB -0.512 38.042 38.460 0.158 0.000 0.988 421 Y HN 0.124 nan 8.280 nan 0.000 0.518 422 A N 0.084 123.113 122.820 0.349 0.000 1.902 422 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 422 A C 2.160 179.793 177.584 0.083 0.000 1.181 422 A CA 1.843 54.048 52.037 0.279 0.000 0.623 422 A CB -0.749 18.413 19.000 0.270 0.000 0.818 422 A HN 0.525 nan 8.150 nan 0.000 0.443 423 E N -0.163 120.063 120.200 0.042 0.000 2.058 423 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 423 E C 1.860 178.434 176.600 -0.043 0.000 0.997 423 E CA 1.712 58.107 56.400 -0.009 0.000 0.801 423 E CB -0.135 29.547 29.700 -0.029 0.000 0.746 423 E HN 0.342 nan 8.360 nan 0.000 0.450 424 V N 1.827 121.714 119.914 -0.046 0.000 2.427 424 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 424 V C 2.465 178.492 176.094 -0.111 0.000 1.051 424 V CA 1.336 63.593 62.300 -0.072 0.000 1.048 424 V CB -0.559 31.236 31.823 -0.046 0.000 0.666 424 V HN 0.402 nan 8.190 nan 0.000 0.456 425 L N 0.945 122.123 121.223 -0.075 0.000 1.970 425 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 425 L C 2.626 179.380 176.870 -0.194 0.000 1.071 425 L CA 2.663 57.424 54.840 -0.132 0.000 0.751 425 L CB -0.271 41.645 42.059 -0.239 0.000 0.889 425 L HN 0.441 nan 8.230 nan 0.000 0.432 426 V N -2.607 117.228 119.914 -0.132 0.000 2.626 426 V HA -0.245 3.875 4.120 -0.001 0.000 0.252 426 V C 2.491 178.496 176.094 -0.147 0.000 1.067 426 V CA 1.899 64.132 62.300 -0.112 0.000 1.081 426 V CB -0.865 30.928 31.823 -0.050 0.000 0.686 426 V HN 0.477 nan 8.190 nan 0.000 0.468 427 K N 0.523 120.826 120.400 -0.162 0.000 2.026 427 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 427 K C 2.474 178.918 176.600 -0.259 0.000 1.048 427 K CA 1.611 57.798 56.287 -0.167 0.000 0.929 427 K CB -0.138 32.277 32.500 -0.141 0.000 0.713 427 K HN 0.466 nan 8.250 nan 0.000 0.439 428 R N 0.032 120.268 120.500 -0.441 0.000 2.090 428 R HA -0.039 4.301 4.340 -0.001 0.000 0.228 428 R C 2.385 178.275 176.300 -0.683 0.000 1.110 428 R CA 1.206 56.848 56.100 -0.763 0.000 0.973 428 R CB -0.350 29.052 30.300 -1.496 0.000 0.869 428 R HN 0.322 nan 8.270 nan 0.000 0.440 429 M N 0.964 120.266 119.600 -0.497 0.000 2.117 429 M HA -0.192 4.288 4.480 -0.001 0.000 0.262 429 M C 2.293 178.555 176.300 -0.065 0.000 1.065 429 M CA 1.798 57.023 55.300 -0.125 0.000 1.114 429 M CB -0.212 32.364 32.600 -0.040 0.000 1.361 429 M HN 0.149 nan 8.290 nan 0.000 0.408 430 Q N -0.272 119.465 119.800 -0.106 0.000 2.124 430 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 430 Q C 2.138 178.096 176.000 -0.070 0.000 0.977 430 Q CA 1.541 57.301 55.803 -0.071 0.000 0.850 430 Q CB -0.287 28.407 28.738 -0.072 0.000 0.901 430 Q HN 0.583 nan 8.270 nan 0.000 0.429 431 A N 0.684 123.440 122.820 -0.107 0.000 2.067 431 A HA 0.013 4.332 4.320 -0.001 0.000 0.219 431 A C 2.034 179.562 177.584 -0.093 0.000 1.158 431 A CA 1.431 53.403 52.037 -0.108 0.000 0.661 431 A CB -0.255 18.658 19.000 -0.145 0.000 0.801 431 A HN 0.356 nan 8.150 nan 0.000 0.452 432 A N -2.017 120.786 122.820 -0.030 0.000 2.303 432 A HA 0.451 4.771 4.320 -0.001 0.000 0.217 432 A C 1.650 179.267 177.584 0.055 0.000 1.205 432 A CA 1.027 53.093 52.037 0.048 0.000 0.875 432 A CB -0.618 18.549 19.000 0.279 0.000 0.910 432 A HN 1.792 nan 8.150 nan 0.000 0.501 433 G N -0.621 108.195 108.800 0.026 0.000 2.221 433 G HA2 0.075 4.035 3.960 -0.001 0.000 0.265 433 G HA3 0.075 4.035 3.960 -0.001 0.000 0.265 433 G C 0.426 175.352 174.900 0.043 0.000 1.041 433 G CA 0.524 45.636 45.100 0.020 0.000 0.807 433 G HN 1.509 nan 8.290 nan 0.000 0.502 434 A N -0.819 122.046 122.820 0.076 0.000 2.351 434 A HA 0.706 5.026 4.320 -0.001 0.000 0.257 434 A C 0.475 178.076 177.584 0.028 0.000 1.087 434 A CA 0.108 52.199 52.037 0.090 0.000 0.798 434 A CB 0.645 19.762 19.000 0.195 0.000 1.033 434 A HN 0.382 nan 8.150 nan 0.000 0.488 435 Q N -0.232 119.580 119.800 0.021 0.000 2.337 435 Q HA 0.618 4.958 4.340 -0.001 0.000 0.266 435 Q C -0.656 175.275 176.000 -0.116 0.000 1.023 435 Q CA -0.336 55.433 55.803 -0.057 0.000 0.829 435 Q CB 1.981 30.735 28.738 0.027 0.000 1.306 435 Q HN 0.887 nan 8.270 nan 0.000 0.449 436 A N 3.079 125.711 122.820 -0.313 0.000 2.324 436 A HA 0.786 5.105 4.320 -0.001 0.000 0.330 436 A C -1.484 175.736 177.584 -0.606 0.000 1.165 436 A CA -0.292 51.516 52.037 -0.381 0.000 0.813 436 A CB 0.697 19.450 19.000 -0.412 0.000 1.197 436 A HN 0.636 nan 8.150 nan 0.000 0.484 437 Y N 0.311 120.453 120.300 -0.263 0.000 2.477 437 Y HA 0.496 5.046 4.550 -0.001 0.000 0.347 437 Y C -0.304 175.535 175.900 -0.101 0.000 0.981 437 Y CA -0.649 57.360 58.100 -0.152 0.000 1.033 437 Y CB 2.171 40.560 38.460 -0.119 0.000 1.245 437 Y HN 0.613 nan 8.280 nan 0.000 0.455 438 L N 4.225 125.517 121.223 0.116 0.000 2.280 438 L HA 0.661 5.001 4.340 -0.001 0.000 0.287 438 L C -1.437 175.529 176.870 0.160 0.000 1.023 438 L CA -0.838 54.105 54.840 0.171 0.000 0.819 438 L CB 0.778 42.886 42.059 0.082 0.000 1.212 438 L HN 0.471 nan 8.230 nan 0.000 0.420 439 V N 4.178 124.202 119.914 0.184 0.000 2.378 439 V HA 0.295 4.414 4.120 -0.001 0.000 0.288 439 V C -0.126 176.065 176.094 0.161 0.000 1.016 439 V CA -0.789 61.598 62.300 0.145 0.000 0.840 439 V CB 1.677 33.573 31.823 0.121 0.000 0.994 439 V HN 0.703 nan 8.190 nan 0.000 0.431 440 N N 3.078 121.864 118.700 0.144 0.000 2.485 440 N HA 0.228 4.967 4.740 -0.001 0.000 0.243 440 N C 0.742 176.334 175.510 0.137 0.000 0.987 440 N CA -0.118 53.029 53.050 0.162 0.000 0.940 440 N CB 1.584 40.175 38.487 0.173 0.000 1.122 440 N HN 0.726 nan 8.380 nan 0.000 0.509 441 T N -0.087 114.545 114.554 0.130 0.000 3.186 441 T HA 0.350 4.699 4.350 -0.001 0.000 0.257 441 T C 0.892 175.667 174.700 0.126 0.000 1.029 441 T CA -0.532 61.630 62.100 0.105 0.000 0.916 441 T CB -0.304 68.612 68.868 0.080 0.000 1.041 441 T HN 0.342 nan 8.240 nan 0.000 0.562 442 G N 0.579 109.479 108.800 0.166 0.000 2.580 442 G HA2 0.482 4.441 3.960 -0.001 0.000 0.278 442 G HA3 0.482 4.441 3.960 -0.001 0.000 0.278 442 G C -1.596 173.483 174.900 0.298 0.000 1.212 442 G CA -0.982 44.243 45.100 0.208 0.000 0.939 442 G HN 0.448 nan 8.290 nan 0.000 0.513 443 W N 0.657 121.996 121.300 0.065 0.000 3.274 443 W HA 0.352 5.012 4.660 -0.001 0.000 0.327 443 W C 0.231 176.781 176.519 0.051 0.000 1.172 443 W CA -1.264 56.111 57.345 0.050 0.000 1.217 443 W CB 1.235 30.710 29.460 0.025 0.000 1.376 443 W HN 0.522 nan 8.180 nan 0.000 0.507 444 N N 2.600 121.151 118.700 -0.249 0.000 2.461 444 N HA 0.196 4.936 4.740 -0.001 0.000 0.188 444 N C 1.223 176.301 175.510 -0.720 0.000 1.134 444 N CA 0.928 53.775 53.050 -0.339 0.000 0.878 444 N CB 0.187 38.607 38.487 -0.112 0.000 0.972 444 N HN 1.148 nan 8.380 nan 0.000 0.456 445 G N -1.807 105.982 108.800 -1.685 0.000 2.176 445 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.232 445 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.232 445 G C -0.191 173.986 174.900 -1.204 0.000 0.986 445 G CA 0.395 44.404 45.100 -1.820 0.000 0.643 445 G HN 0.528 nan 8.290 nan 0.000 0.522 446 T N 0.146 114.259 114.554 -0.736 0.000 2.886 446 T HA 0.781 5.130 4.350 -0.001 0.000 0.292 446 T C 0.673 175.499 174.700 0.210 0.000 1.012 446 T CA 0.791 62.822 62.100 -0.114 0.000 0.982 446 T CB 1.817 70.626 68.868 -0.099 0.000 1.018 446 T HN 2.090 nan 8.240 nan 0.000 0.451 447 G N 2.561 111.531 108.800 0.284 0.000 2.693 447 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.226 447 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.226 447 G C -0.615 174.467 174.900 0.304 0.000 1.354 447 G CA -0.820 44.426 45.100 0.243 0.000 0.873 447 G HN 0.744 nan 8.290 nan 0.000 0.562 448 K N 1.353 121.832 120.400 0.132 0.000 2.416 448 K HA 0.180 4.500 4.320 -0.001 0.000 0.283 448 K C 1.359 177.932 176.600 -0.045 0.000 1.037 448 K CA 0.160 56.450 56.287 0.006 0.000 0.995 448 K CB 0.303 32.796 32.500 -0.010 0.000 0.938 448 K HN 0.794 nan 8.250 nan 0.000 0.475 449 R N 2.300 122.581 120.500 -0.366 0.000 2.553 449 R HA 0.370 4.709 4.340 -0.001 0.000 0.263 449 R C 0.190 176.346 176.300 -0.241 0.000 1.066 449 R CA -0.866 54.918 56.100 -0.527 0.000 1.135 449 R CB 0.387 29.888 30.300 -1.333 0.000 1.148 449 R HN 0.344 nan 8.270 nan 0.000 0.558 450 I N 1.905 122.396 120.570 -0.132 0.000 2.533 450 I HA 0.013 4.183 4.170 -0.001 0.000 0.284 450 I C -0.219 175.839 176.117 -0.097 0.000 1.109 450 I CA 0.637 61.898 61.300 -0.064 0.000 1.412 450 I CB 0.954 38.957 38.000 0.005 0.000 1.396 450 I HN 0.811 nan 8.210 nan 0.000 0.543 451 S N 6.063 121.715 115.700 -0.081 0.000 2.610 451 S HA 0.560 5.029 4.470 -0.001 0.000 0.273 451 S C 1.272 175.838 174.600 -0.056 0.000 1.274 451 S CA -0.262 57.889 58.200 -0.082 0.000 1.023 451 S CB 1.493 64.648 63.200 -0.074 0.000 0.962 451 S HN 0.864 nan 8.310 nan 0.000 0.523 452 A N 2.524 125.310 122.820 -0.058 0.000 1.948 452 A HA 0.032 4.352 4.320 -0.001 0.000 0.220 452 A C 2.357 179.919 177.584 -0.037 0.000 1.177 452 A CA 1.982 53.993 52.037 -0.044 0.000 0.636 452 A CB -1.629 17.342 19.000 -0.048 0.000 0.815 452 A HN 1.371 nan 8.150 nan 0.000 0.449 453 A N -0.138 122.658 122.820 -0.040 0.000 1.877 453 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 453 A C 1.844 179.412 177.584 -0.028 0.000 1.186 453 A CA 1.829 53.845 52.037 -0.034 0.000 0.620 453 A CB -0.560 18.418 19.000 -0.036 0.000 0.822 453 A HN 0.491 nan 8.150 nan 0.000 0.443 454 D N -0.530 119.853 120.400 -0.027 0.000 2.117 454 D HA -0.098 4.542 4.640 -0.001 0.000 0.197 454 D C 2.053 178.346 176.300 -0.012 0.000 0.987 454 D CA 1.889 55.879 54.000 -0.018 0.000 0.829 454 D CB -0.644 40.146 40.800 -0.016 0.000 0.961 454 D HN 0.408 nan 8.370 nan 0.000 0.460 455 T N 1.359 115.907 114.554 -0.010 0.000 2.720 455 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 455 T C 1.953 176.651 174.700 -0.002 0.000 1.037 455 T CA 0.879 62.979 62.100 0.001 0.000 1.144 455 T CB 0.027 68.897 68.868 0.003 0.000 0.864 455 T HN 0.105 nan 8.240 nan 0.000 0.444 456 R N 0.993 121.486 120.500 -0.012 0.000 2.092 456 R HA 0.100 4.439 4.340 -0.001 0.000 0.231 456 R C 2.777 179.067 176.300 -0.018 0.000 1.119 456 R CA 1.242 57.333 56.100 -0.015 0.000 0.970 456 R CB -0.780 29.506 30.300 -0.024 0.000 0.864 456 R HN 0.439 nan 8.270 nan 0.000 0.440 457 A N 1.255 124.063 122.820 -0.020 0.000 1.933 457 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 457 A C 2.242 179.808 177.584 -0.030 0.000 1.175 457 A CA 1.030 53.053 52.037 -0.024 0.000 0.628 457 A CB -0.420 18.568 19.000 -0.021 0.000 0.814 457 A HN 0.159 nan 8.150 nan 0.000 0.444 458 I N 0.021 120.576 120.570 -0.026 0.000 2.179 458 I HA -0.229 3.940 4.170 -0.001 0.000 0.242 458 I C 2.174 178.250 176.117 -0.067 0.000 1.088 458 I CA 0.920 62.196 61.300 -0.039 0.000 1.357 458 I CB -0.283 37.708 38.000 -0.016 0.000 1.051 458 I HN 0.246 nan 8.210 nan 0.000 0.409 459 I N 0.662 121.210 120.570 -0.036 0.000 2.226 459 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 459 I C 2.179 178.262 176.117 -0.057 0.000 1.100 459 I CA 1.697 62.979 61.300 -0.030 0.000 1.374 459 I CB -1.397 36.631 38.000 0.047 0.000 1.057 459 I HN 0.273 nan 8.210 nan 0.000 0.413 460 D N 1.164 121.538 120.400 -0.043 0.000 2.123 460 D HA -0.131 4.508 4.640 -0.001 0.000 0.196 460 D C 2.273 178.530 176.300 -0.073 0.000 0.992 460 D CA 1.643 55.615 54.000 -0.047 0.000 0.833 460 D CB -0.073 40.706 40.800 -0.035 0.000 0.954 460 D HN 0.319 nan 8.370 nan 0.000 0.455 461 A N 0.600 123.369 122.820 -0.086 0.000 1.933 461 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 461 A C 2.379 179.860 177.584 -0.172 0.000 1.175 461 A CA 0.868 52.843 52.037 -0.103 0.000 0.628 461 A CB -0.600 18.346 19.000 -0.090 0.000 0.814 461 A HN 0.194 nan 8.150 nan 0.000 0.444 462 I N -0.437 119.980 120.570 -0.254 0.000 2.133 462 I HA -0.238 3.932 4.170 -0.001 0.000 0.238 462 I C 2.362 178.319 176.117 -0.267 0.000 1.074 462 I CA 1.178 62.217 61.300 -0.436 0.000 1.342 462 I CB -0.441 37.230 38.000 -0.549 0.000 1.053 462 I HN 0.270 nan 8.210 nan 0.000 0.404 463 L N 1.443 122.561 121.223 -0.175 0.000 2.079 463 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 463 L C 2.062 178.885 176.870 -0.078 0.000 1.081 463 L CA 1.552 56.326 54.840 -0.109 0.000 0.752 463 L CB -0.939 41.084 42.059 -0.059 0.000 0.896 463 L HN 0.521 nan 8.230 nan 0.000 0.433 464 N N 0.174 118.830 118.700 -0.074 0.000 2.461 464 N HA -0.016 4.723 4.740 -0.001 0.000 0.188 464 N C 1.275 176.759 175.510 -0.044 0.000 1.134 464 N CA 0.909 53.930 53.050 -0.049 0.000 0.878 464 N CB 0.163 38.626 38.487 -0.041 0.000 0.972 464 N HN 0.284 nan 8.380 nan 0.000 0.456 465 G N -1.022 107.743 108.800 -0.058 0.000 2.176 465 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.253 465 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.253 465 G C 1.103 175.990 174.900 -0.022 0.000 0.979 465 G CA 0.510 45.591 45.100 -0.031 0.000 0.641 465 G HN 0.365 nan 8.290 nan 0.000 0.530 466 S N 0.046 115.722 115.700 -0.040 0.000 2.359 466 S HA -0.040 4.430 4.470 -0.001 0.000 0.224 466 S C 2.226 176.822 174.600 -0.007 0.000 1.035 466 S CA 1.500 59.685 58.200 -0.025 0.000 1.018 466 S CB -0.232 62.947 63.200 -0.035 0.000 0.876 466 S HN 0.517 nan 8.310 nan 0.000 0.448 467 L N 1.286 122.495 121.223 -0.023 0.000 2.478 467 L HA -0.017 4.323 4.340 -0.001 0.000 0.223 467 L C 1.713 178.663 176.870 0.135 0.000 1.140 467 L CA 0.402 55.269 54.840 0.044 0.000 0.842 467 L CB -0.660 41.405 42.059 0.010 0.000 0.953 467 L HN 0.154 nan 8.230 nan 0.000 0.452 468 D N 1.273 121.744 120.400 0.118 0.000 2.133 468 D HA -0.192 4.448 4.640 -0.001 0.000 0.195 468 D C 1.016 177.358 176.300 0.069 0.000 0.997 468 D CA 1.515 55.591 54.000 0.127 0.000 0.840 468 D CB -0.139 40.710 40.800 0.083 0.000 0.947 468 D HN 0.443 nan 8.370 nan 0.000 0.452 469 N N -0.579 118.149 118.700 0.046 0.000 2.351 469 N HA 0.340 5.080 4.740 -0.001 0.000 0.254 469 N C -0.597 174.930 175.510 0.029 0.000 1.241 469 N CA -0.327 52.740 53.050 0.029 0.000 0.883 469 N CB 1.356 39.855 38.487 0.020 0.000 1.202 469 N HN -0.003 nan 8.380 nan 0.000 0.512 470 A N 0.488 123.331 122.820 0.038 0.000 2.351 470 A HA 0.185 4.505 4.320 -0.001 0.000 0.257 470 A C 0.482 178.088 177.584 0.036 0.000 1.087 470 A CA -0.125 51.935 52.037 0.037 0.000 0.798 470 A CB 0.502 19.528 19.000 0.044 0.000 1.033 470 A HN 0.127 nan 8.150 nan 0.000 0.488 471 E N 0.336 120.561 120.200 0.041 0.000 2.354 471 E HA 0.401 4.751 4.350 -0.001 0.000 0.269 471 E C 0.063 176.704 176.600 0.069 0.000 1.036 471 E CA 0.503 56.933 56.400 0.049 0.000 0.876 471 E CB 0.892 30.622 29.700 0.050 0.000 1.009 471 E HN 0.803 nan 8.360 nan 0.000 0.416 472 T N -0.060 114.535 114.554 0.068 0.000 2.838 472 T HA 0.735 5.085 4.350 -0.001 0.000 0.292 472 T C -0.497 174.286 174.700 0.137 0.000 1.113 472 T CA -0.905 61.232 62.100 0.063 0.000 1.008 472 T CB 0.820 69.660 68.868 -0.046 0.000 1.259 472 T HN 0.344 nan 8.240 nan 0.000 0.520 473 F N -1.183 118.764 119.950 -0.005 0.000 2.576 473 F HA 0.777 5.304 4.527 -0.001 0.000 0.313 473 F C -0.539 175.255 175.800 -0.009 0.000 1.078 473 F CA -1.076 56.917 58.000 -0.011 0.000 0.921 473 F CB 1.120 40.108 39.000 -0.020 0.000 1.232 473 F HN 0.617 nan 8.300 nan 0.000 0.459 474 T N 3.925 118.493 114.554 0.023 0.000 2.889 474 T HA 0.449 4.799 4.350 -0.001 0.000 0.291 474 T C -0.672 174.036 174.700 0.012 0.000 0.995 474 T CA -0.343 61.728 62.100 -0.049 0.000 1.092 474 T CB 1.326 70.200 68.868 0.010 0.000 0.954 474 T HN 0.708 nan 8.240 nan 0.000 0.506 475 L N 5.472 126.677 121.223 -0.031 0.000 2.276 475 L HA 0.441 4.781 4.340 -0.001 0.000 0.286 475 L C -2.449 174.521 176.870 0.166 0.000 1.061 475 L CA -2.081 52.791 54.840 0.053 0.000 0.807 475 L CB 0.548 42.638 42.059 0.052 0.000 1.177 475 L HN 0.359 nan 8.230 nan 0.000 0.429 476 P HA 0.181 nan 4.420 nan 0.000 0.268 476 P C 0.423 177.923 177.300 0.333 0.000 1.208 476 P CA 0.179 63.432 63.100 0.254 0.000 0.777 476 P CB 0.478 32.351 31.700 0.289 0.000 0.875 477 M N -1.068 118.620 119.600 0.146 0.000 2.804 477 M HA -0.342 4.138 4.480 -0.001 0.000 0.147 477 M C 1.088 177.303 176.300 -0.141 0.000 0.698 477 M CA 1.858 57.149 55.300 -0.015 0.000 0.560 477 M CB -1.745 30.831 32.600 -0.041 0.000 2.062 477 M HN 0.258 nan 8.290 nan 0.000 0.258 478 F N 0.774 120.708 119.950 -0.026 0.000 2.512 478 F HA 0.148 4.675 4.527 -0.001 0.000 0.296 478 F C 1.286 177.043 175.800 -0.072 0.000 1.110 478 F CA 1.113 59.058 58.000 -0.091 0.000 1.446 478 F CB -0.011 38.947 39.000 -0.071 0.000 1.092 478 F HN 0.294 nan 8.300 nan 0.000 0.554 479 N N 1.174 119.949 118.700 0.125 0.000 2.735 479 N HA -0.203 4.537 4.740 -0.001 0.000 0.248 479 N C -0.684 174.841 175.510 0.024 0.000 1.083 479 N CA 0.457 53.534 53.050 0.044 0.000 0.703 479 N CB -1.749 36.730 38.487 -0.014 0.000 1.005 479 N HN 0.256 nan 8.380 nan 0.000 0.550 480 L N 0.380 121.623 121.223 0.034 0.000 2.326 480 L HA 0.519 4.859 4.340 -0.001 0.000 0.278 480 L C 1.028 177.826 176.870 -0.119 0.000 1.092 480 L CA -0.584 54.234 54.840 -0.037 0.000 0.810 480 L CB 1.167 43.201 42.059 -0.042 0.000 1.153 480 L HN 0.163 nan 8.230 nan 0.000 0.439 481 A N 5.678 128.418 122.820 -0.133 0.000 2.302 481 A HA 0.589 4.909 4.320 -0.001 0.000 0.295 481 A C -0.293 177.146 177.584 -0.243 0.000 1.235 481 A CA -0.289 51.639 52.037 -0.182 0.000 0.876 481 A CB -0.259 18.671 19.000 -0.118 0.000 1.133 481 A HN 0.634 nan 8.150 nan 0.000 0.533 482 I N 5.100 125.388 120.570 -0.471 0.000 2.377 482 I HA 0.314 4.484 4.170 -0.001 0.000 0.293 482 I C -2.020 173.900 176.117 -0.328 0.000 0.987 482 I CA -2.439 58.563 61.300 -0.497 0.000 1.185 482 I CB 2.203 39.657 38.000 -0.911 0.000 1.341 482 I HN 0.470 nan 8.210 nan 0.000 0.455 483 P HA 0.003 nan 4.420 nan 0.000 0.268 483 P C 0.774 178.172 177.300 0.163 0.000 1.204 483 P CA -0.048 63.078 63.100 0.042 0.000 0.768 483 P CB 0.722 32.451 31.700 0.049 0.000 0.842 484 T N 0.332 115.003 114.554 0.195 0.000 2.759 484 T HA -0.159 4.191 4.350 -0.001 0.000 0.269 484 T C 0.588 175.368 174.700 0.132 0.000 1.042 484 T CA 1.002 63.234 62.100 0.220 0.000 1.140 484 T CB -0.439 68.509 68.868 0.134 0.000 0.864 484 T HN 0.690 nan 8.240 nan 0.000 0.455 485 E N -0.392 119.861 120.200 0.088 0.000 2.390 485 E HA 0.643 4.993 4.350 -0.001 0.000 0.280 485 E C -1.889 174.734 176.600 0.039 0.000 0.992 485 E CA -1.154 55.279 56.400 0.054 0.000 0.790 485 E CB 1.684 31.403 29.700 0.031 0.000 1.248 485 E HN 0.223 nan 8.360 nan 0.000 0.447 486 L N 2.249 123.488 121.223 0.026 0.000 2.439 486 L HA 0.472 4.811 4.340 -0.001 0.000 0.270 486 L C -2.534 174.337 176.870 0.002 0.000 0.972 486 L CA -2.138 52.709 54.840 0.011 0.000 0.836 486 L CB 2.293 44.358 42.059 0.010 0.000 1.255 486 L HN 0.481 nan 8.230 nan 0.000 0.404 487 P HA 0.118 nan 4.420 nan 0.000 0.262 487 P C 0.587 177.880 177.300 -0.011 0.000 1.199 487 P CA 0.968 64.063 63.100 -0.008 0.000 0.763 487 P CB 0.923 32.616 31.700 -0.011 0.000 0.790 488 G N 1.490 110.283 108.800 -0.010 0.000 2.157 488 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.239 488 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.239 488 G C -0.202 174.691 174.900 -0.011 0.000 0.982 488 G CA -0.110 44.982 45.100 -0.013 0.000 0.650 488 G HN 0.589 nan 8.290 nan 0.000 0.527 489 V N 0.542 120.452 119.914 -0.006 0.000 2.789 489 V HA 0.527 4.647 4.120 -0.001 0.000 0.311 489 V C -0.406 175.689 176.094 0.001 0.000 1.073 489 V CA -0.733 61.565 62.300 -0.003 0.000 0.921 489 V CB 1.997 33.821 31.823 0.002 0.000 1.009 489 V HN 0.303 nan 8.190 nan 0.000 0.426 490 D N 2.650 123.050 120.400 0.000 0.000 2.349 490 D HA 0.053 4.693 4.640 -0.001 0.000 0.266 490 D C 1.395 177.701 176.300 0.009 0.000 1.293 490 D CA 0.496 54.496 54.000 0.001 0.000 0.926 490 D CB 1.336 42.135 40.800 -0.003 0.000 1.090 490 D HN 0.629 nan 8.370 nan 0.000 0.502 491 T N 2.774 117.333 114.554 0.009 0.000 2.792 491 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 491 T C 1.832 176.540 174.700 0.014 0.000 1.059 491 T CA 1.427 63.536 62.100 0.016 0.000 1.136 491 T CB -0.306 68.564 68.868 0.003 0.000 0.846 491 T HN 0.621 nan 8.240 nan 0.000 0.489 492 G N 2.271 111.072 108.800 0.002 0.000 2.446 492 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 492 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 492 G C 1.509 176.417 174.900 0.014 0.000 1.168 492 G CA 0.981 46.080 45.100 -0.002 0.000 0.771 492 G HN 0.723 nan 8.290 nan 0.000 0.551 493 I N -1.301 119.282 120.570 0.022 0.000 2.916 493 I HA 0.090 4.260 4.170 -0.001 0.000 0.267 493 I C 2.149 178.299 176.117 0.056 0.000 1.263 493 I CA 0.591 61.911 61.300 0.033 0.000 1.471 493 I CB -0.166 37.850 38.000 0.027 0.000 1.089 493 I HN 0.078 nan 8.210 nan 0.000 0.468 494 L N 0.660 121.927 121.223 0.073 0.000 2.201 494 L HA -0.018 4.322 4.340 -0.001 0.000 0.212 494 L C 0.805 177.770 176.870 0.159 0.000 1.105 494 L CA 0.861 55.770 54.840 0.115 0.000 0.775 494 L CB -0.590 41.563 42.059 0.157 0.000 0.913 494 L HN 0.332 nan 8.230 nan 0.000 0.440 495 D N 0.455 120.942 120.400 0.146 0.000 2.317 495 D HA 0.119 4.758 4.640 -0.001 0.000 0.234 495 D C -1.540 174.778 176.300 0.029 0.000 1.112 495 D CA -2.255 51.823 54.000 0.130 0.000 0.840 495 D CB 1.737 42.574 40.800 0.061 0.000 1.078 495 D HN -0.085 nan 8.370 nan 0.000 0.486 496 P HA -0.115 nan 4.420 nan 0.000 0.222 496 P C 1.043 178.367 177.300 0.039 0.000 1.147 496 P CA 0.651 63.795 63.100 0.074 0.000 0.790 496 P CB 0.550 32.370 31.700 0.200 0.000 0.780 497 R N -0.267 120.078 120.500 -0.259 0.000 2.115 497 R HA -0.028 4.312 4.340 -0.001 0.000 0.230 497 R C 1.940 178.283 176.300 0.071 0.000 1.111 497 R CA 0.939 56.924 56.100 -0.191 0.000 0.976 497 R CB -0.673 29.366 30.300 -0.434 0.000 0.870 497 R HN 0.183 nan 8.270 nan 0.000 0.445 498 N N 0.226 118.930 118.700 0.006 0.000 2.519 498 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 498 N C 1.483 177.002 175.510 0.016 0.000 1.062 498 N CA 1.613 54.672 53.050 0.015 0.000 0.910 498 N CB -0.195 38.288 38.487 -0.007 0.000 0.958 498 N HN 0.391 nan 8.380 nan 0.000 0.445 499 T N -3.434 111.113 114.554 -0.010 0.000 3.088 499 T HA 0.070 4.420 4.350 -0.001 0.000 0.259 499 T C 1.064 175.590 174.700 -0.291 0.000 1.122 499 T CA 0.488 62.491 62.100 -0.163 0.000 1.095 499 T CB -0.036 68.678 68.868 -0.256 0.000 0.930 499 T HN 0.054 nan 8.240 nan 0.000 0.508 500 Y N 1.624 121.988 120.300 0.106 0.000 3.056 500 Y HA 0.688 5.238 4.550 -0.001 0.000 0.294 500 Y C 1.862 177.810 175.900 0.079 0.000 1.275 500 Y CA -0.738 57.428 58.100 0.111 0.000 1.148 500 Y CB -0.769 37.792 38.460 0.168 0.000 1.085 500 Y HN 0.263 nan 8.280 nan 0.000 0.747 501 A N 0.429 123.290 122.820 0.069 0.000 4.653 501 A HA 0.160 4.480 4.320 -0.001 0.000 0.986 501 A C 0.977 178.592 177.584 0.052 0.000 1.905 501 A CA 1.756 53.820 52.037 0.045 0.000 3.247 501 A CB -1.845 17.174 19.000 0.032 0.000 1.675 501 A HN 2.164 nan 8.150 nan 0.000 0.994 507 Q N 1.082 120.933 119.800 0.085 0.000 2.077 507 Q HA -0.262 4.077 4.340 -0.001 0.000 0.206 507 Q C 1.585 177.467 176.000 -0.197 0.000 0.989 507 Q CA 2.645 58.415 55.803 -0.056 0.000 0.853 507 Q CB -0.303 28.500 28.738 0.108 0.000 0.907 507 Q HN 0.495 nan 8.270 nan 0.000 0.418 508 E N 0.255 120.371 120.200 -0.140 0.000 2.110 508 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 508 E C 1.962 178.474 176.600 -0.145 0.000 0.988 508 E CA 0.773 57.105 56.400 -0.114 0.000 0.804 508 E CB 0.051 29.709 29.700 -0.069 0.000 0.745 508 E HN 0.226 nan 8.360 nan 0.000 0.458 509 K N 0.564 120.825 120.400 -0.232 0.000 2.062 509 K HA 0.001 4.321 4.320 -0.001 0.000 0.205 509 K C 2.235 178.694 176.600 -0.236 0.000 1.051 509 K CA 0.900 57.084 56.287 -0.172 0.000 0.941 509 K CB -0.176 32.206 32.500 -0.195 0.000 0.719 509 K HN 0.047 nan 8.250 nan 0.000 0.440 510 A N 2.006 124.517 122.820 -0.514 0.000 1.940 510 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 510 A C 2.013 179.476 177.584 -0.202 0.000 1.176 510 A CA 1.527 53.274 52.037 -0.483 0.000 0.631 510 A CB -0.370 17.989 19.000 -1.067 0.000 0.814 510 A HN 0.362 nan 8.150 nan 0.000 0.446 511 E N -0.876 119.205 120.200 -0.198 0.000 2.072 511 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 511 E C 2.076 178.627 176.600 -0.082 0.000 0.985 511 E CA 1.516 57.839 56.400 -0.129 0.000 0.801 511 E CB -0.282 29.360 29.700 -0.097 0.000 0.750 511 E HN 0.627 nan 8.360 nan 0.000 0.452 512 T N 1.726 116.247 114.554 -0.054 0.000 2.708 512 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 512 T C 1.842 176.520 174.700 -0.037 0.000 1.037 512 T CA 0.892 62.991 62.100 -0.002 0.000 1.146 512 T CB -0.247 68.671 68.868 0.083 0.000 0.865 512 T HN 0.023 nan 8.240 nan 0.000 0.435 513 L N 1.384 122.549 121.223 -0.097 0.000 2.056 513 L HA 0.169 4.508 4.340 -0.001 0.000 0.207 513 L C 2.643 179.593 176.870 0.133 0.000 1.078 513 L CA 1.712 56.480 54.840 -0.120 0.000 0.749 513 L CB -1.148 40.810 42.059 -0.167 0.000 0.901 513 L HN 0.234 nan 8.230 nan 0.000 0.433 514 A N -0.860 121.966 122.820 0.010 0.000 1.908 514 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 514 A C 2.328 179.876 177.584 -0.059 0.000 1.181 514 A CA 1.680 53.585 52.037 -0.220 0.000 0.627 514 A CB -0.531 18.198 19.000 -0.452 0.000 0.818 514 A HN 0.339 nan 8.150 nan 0.000 0.445 515 K N -0.759 119.620 120.400 -0.036 0.000 2.097 515 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 515 K C 1.843 178.455 176.600 0.020 0.000 1.049 515 K CA 0.903 57.182 56.287 -0.014 0.000 0.933 515 K CB -0.561 31.931 32.500 -0.013 0.000 0.717 515 K HN 0.379 nan 8.250 nan 0.000 0.442 516 L N 0.014 121.273 121.223 0.060 0.000 2.017 516 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 516 L C 2.262 179.096 176.870 -0.060 0.000 1.073 516 L CA 1.518 56.392 54.840 0.057 0.000 0.745 516 L CB -1.150 41.002 42.059 0.155 0.000 0.894 516 L HN 0.037 nan 8.230 nan 0.000 0.432 517 F N -0.216 119.712 119.950 -0.037 0.000 2.069 517 F HA -0.253 4.273 4.527 -0.001 0.000 0.298 517 F C 2.488 178.238 175.800 -0.084 0.000 1.113 517 F CA 1.571 59.537 58.000 -0.057 0.000 1.214 517 F CB -0.610 38.446 39.000 0.093 0.000 0.978 517 F HN -0.020 nan 8.300 nan 0.000 0.474 518 I N -0.063 120.599 120.570 0.154 0.000 2.151 518 I HA -0.350 3.819 4.170 -0.001 0.000 0.243 518 I C 2.244 178.380 176.117 0.032 0.000 1.080 518 I CA 1.956 63.313 61.300 0.094 0.000 1.339 518 I CB -0.577 37.435 38.000 0.019 0.000 1.039 518 I HN 0.149 nan 8.210 nan 0.000 0.409 519 D N 0.988 121.363 120.400 -0.043 0.000 2.104 519 D HA -0.267 4.372 4.640 -0.001 0.000 0.194 519 D C 1.973 178.173 176.300 -0.166 0.000 0.994 519 D CA 1.724 55.671 54.000 -0.089 0.000 0.830 519 D CB -0.291 40.456 40.800 -0.088 0.000 0.959 519 D HN 0.256 nan 8.370 nan 0.000 0.452 520 N N -0.992 117.519 118.700 -0.315 0.000 2.142 520 N HA -0.194 4.546 4.740 -0.001 0.000 0.186 520 N C 1.850 177.198 175.510 -0.270 0.000 1.023 520 N CA 0.716 53.495 53.050 -0.452 0.000 0.852 520 N CB -0.424 37.413 38.487 -1.082 0.000 0.998 520 N HN 0.211 nan 8.380 nan 0.000 0.424 521 F N 2.298 122.093 119.950 -0.258 0.000 2.333 521 F HA -0.094 4.433 4.527 -0.001 0.000 0.300 521 F C 1.791 177.517 175.800 -0.125 0.000 1.083 521 F CA 0.975 58.907 58.000 -0.113 0.000 1.395 521 F CB -0.242 38.753 39.000 -0.009 0.000 1.056 521 F HN 0.025 nan 8.300 nan 0.000 0.529 522 D N 0.343 120.701 120.400 -0.070 0.000 2.271 522 D HA -0.193 4.447 4.640 -0.001 0.000 0.207 522 D C 1.959 178.093 176.300 -0.276 0.000 0.983 522 D CA 0.989 54.922 54.000 -0.111 0.000 0.878 522 D CB -0.189 40.569 40.800 -0.070 0.000 0.920 522 D HN 0.370 nan 8.370 nan 0.000 0.479 523 K N -0.425 119.665 120.400 -0.517 0.000 2.280 523 K HA -0.149 4.171 4.320 -0.001 0.000 0.202 523 K C 0.865 177.008 176.600 -0.762 0.000 1.047 523 K CA 0.863 56.732 56.287 -0.697 0.000 0.942 523 K CB 0.008 31.902 32.500 -1.011 0.000 0.739 523 K HN 0.337 nan 8.250 nan 0.000 0.457 524 Y N -0.845 119.274 120.300 -0.301 0.000 2.500 524 Y HA 0.065 4.614 4.550 -0.001 0.000 0.246 524 Y C 1.940 177.729 175.900 -0.185 0.000 1.146 524 Y CA -0.039 57.919 58.100 -0.236 0.000 1.230 524 Y CB -0.268 37.893 38.460 -0.497 0.000 1.214 524 Y HN 0.032 nan 8.280 nan 0.000 0.526 525 T N -2.373 112.131 114.554 -0.084 0.000 3.051 525 T HA -0.180 4.169 4.350 -0.001 0.000 0.269 525 T C 1.418 176.126 174.700 0.014 0.000 1.127 525 T CA 1.246 63.352 62.100 0.009 0.000 1.107 525 T CB -0.274 68.617 68.868 0.037 0.000 0.898 525 T HN 0.483 nan 8.240 nan 0.000 0.517 526 D N 2.486 122.885 120.400 -0.002 0.000 2.117 526 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 526 D C 1.217 177.501 176.300 -0.028 0.000 0.987 526 D CA 1.233 55.228 54.000 -0.008 0.000 0.829 526 D CB -1.216 39.583 40.800 -0.002 0.000 0.961 526 D HN 0.585 nan 8.370 nan 0.000 0.460 527 T N -1.703 112.817 114.554 -0.058 0.000 2.913 527 T HA 0.254 4.604 4.350 -0.001 0.000 0.297 527 T C -1.953 172.731 174.700 -0.027 0.000 1.029 527 T CA -1.418 60.625 62.100 -0.095 0.000 1.104 527 T CB 1.835 70.573 68.868 -0.218 0.000 0.964 527 T HN -0.247 nan 8.240 nan 0.000 0.532 528 P HA -0.042 nan 4.420 nan 0.000 0.218 528 P C 1.605 178.921 177.300 0.026 0.000 1.148 528 P CA 1.329 64.431 63.100 0.003 0.000 0.822 528 P CB -0.187 31.509 31.700 -0.007 0.000 0.784 529 A N -0.093 122.738 122.820 0.018 0.000 1.841 529 A HA -0.057 4.263 4.320 -0.001 0.000 0.214 529 A C 2.523 180.171 177.584 0.108 0.000 1.195 529 A CA 2.070 54.136 52.037 0.049 0.000 0.611 529 A CB -1.904 17.112 19.000 0.026 0.000 0.835 529 A HN 0.251 nan 8.150 nan 0.000 0.443 530 G N -0.455 108.404 108.800 0.099 0.000 2.446 530 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.217 530 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.217 530 G C 1.782 176.835 174.900 0.255 0.000 1.168 530 G CA 1.810 46.998 45.100 0.147 0.000 0.771 530 G HN 0.856 nan 8.290 nan 0.000 0.551 531 A N 1.325 124.234 122.820 0.149 0.000 1.873 531 A HA 0.125 4.445 4.320 -0.001 0.000 0.218 531 A C 2.844 180.520 177.584 0.154 0.000 1.193 531 A CA 2.700 54.822 52.037 0.141 0.000 0.629 531 A CB -0.980 18.065 19.000 0.074 0.000 0.826 531 A HN 0.972 nan 8.150 nan 0.000 0.447 532 A N -1.296 121.599 122.820 0.125 0.000 2.019 532 A HA 0.033 4.352 4.320 -0.001 0.000 0.219 532 A C 1.897 179.558 177.584 0.128 0.000 1.164 532 A CA 1.572 53.670 52.037 0.101 0.000 0.644 532 A CB -0.400 18.644 19.000 0.073 0.000 0.805 532 A HN 0.395 nan 8.150 nan 0.000 0.449 533 L N -0.371 120.985 121.223 0.221 0.000 2.291 533 L HA -0.056 4.284 4.340 -0.001 0.000 0.214 533 L C 2.425 179.389 176.870 0.157 0.000 1.120 533 L CA 0.985 55.973 54.840 0.247 0.000 0.799 533 L CB -0.785 41.542 42.059 0.446 0.000 0.925 533 L HN 0.222 nan 8.230 nan 0.000 0.446 534 V N -0.026 120.020 119.914 0.219 0.000 2.380 534 V HA -0.324 3.796 4.120 -0.001 0.000 0.251 534 V C 2.624 178.665 176.094 -0.089 0.000 1.063 534 V CA 1.591 63.949 62.300 0.096 0.000 1.055 534 V CB -1.275 30.645 31.823 0.163 0.000 0.657 534 V HN 0.515 nan 8.190 nan 0.000 0.455 535 A N -0.474 122.312 122.820 -0.055 0.000 2.172 535 A HA 0.171 4.490 4.320 -0.001 0.000 0.216 535 A C 2.160 179.643 177.584 -0.170 0.000 1.154 535 A CA 1.445 53.424 52.037 -0.098 0.000 0.701 535 A CB -0.389 18.584 19.000 -0.046 0.000 0.789 535 A HN 0.596 nan 8.150 nan 0.000 0.465 536 A N -0.799 121.882 122.820 -0.231 0.000 2.267 536 A HA 0.509 4.828 4.320 -0.001 0.000 0.213 536 A C 1.375 178.567 177.584 -0.654 0.000 1.192 536 A CA 0.699 52.562 52.037 -0.291 0.000 0.851 536 A CB -0.424 18.494 19.000 -0.137 0.000 0.881 536 A HN 0.600 nan 8.150 nan 0.000 0.494 537 G N -0.086 108.109 108.800 -1.009 0.000 2.525 537 G HA2 0.489 4.449 3.960 -0.001 0.000 0.287 537 G HA3 0.489 4.449 3.960 -0.001 0.000 0.287 537 G C -2.853 171.585 174.900 -0.769 0.000 1.350 537 G CA -1.542 42.646 45.100 -1.521 0.000 1.039 537 G HN 0.100 nan 8.290 nan 0.000 0.513 538 P HA 0.336 nan 4.420 nan 0.000 0.268 538 P C -0.640 176.386 177.300 -0.458 0.000 1.204 538 P CA 0.202 62.863 63.100 -0.732 0.000 0.768 538 P CB 1.086 32.175 31.700 -1.019 0.000 0.842 539 A N 4.365 126.967 122.820 -0.364 0.000 2.277 539 A HA 0.588 4.908 4.320 -0.001 0.000 0.318 539 A C -0.253 177.213 177.584 -0.197 0.000 1.339 539 A CA -0.571 51.329 52.037 -0.228 0.000 0.875 539 A CB -0.317 18.585 19.000 -0.164 0.000 1.158 539 A HN 0.672 nan 8.150 nan 0.000 0.514 540 L N 0.000 121.121 121.223 -0.171 0.000 2.949 540 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 540 L CA 0.000 54.760 54.840 -0.133 0.000 0.813 540 L CB 0.000 41.971 42.059 -0.148 0.000 0.961 540 L HN 0.000 nan 8.230 nan 0.000 0.502