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 4ape_1_A DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.668 174.600 0.113 0.000 1.055 -2 S CA 0.000 58.235 58.200 0.059 0.000 1.107 -2 S CB 0.000 63.225 63.200 0.042 0.000 0.593 -1 T N 0.602 115.224 114.554 0.113 0.000 2.910 -1 T HA 0.969 5.302 4.350 -0.027 0.000 0.287 -1 T C 0.221 175.066 174.700 0.241 0.000 1.050 -1 T CA -0.372 61.857 62.100 0.215 0.000 1.011 -1 T CB 1.424 70.344 68.868 0.086 0.000 1.195 -1 T HN 1.544 nan 8.240 nan 0.000 0.540 0 G N -0.068 108.978 108.800 0.409 0.000 2.742 0 G HA2 0.570 4.513 3.960 -0.027 0.000 0.296 0 G HA3 0.570 4.513 3.960 -0.027 0.000 0.296 0 G C -1.417 173.810 174.900 0.546 0.000 1.436 0 G CA -0.905 44.425 45.100 0.384 0.000 0.928 0 G HN 0.915 nan 8.290 nan 0.000 0.520 1 S N -0.613 115.334 115.700 0.412 0.000 2.538 1 S HA 0.881 5.335 4.470 -0.027 0.000 0.288 1 S C -0.209 174.561 174.600 0.284 0.000 1.108 1 S CA -0.514 57.926 58.200 0.401 0.000 0.971 1 S CB 1.962 65.396 63.200 0.390 0.000 1.041 1 S HN 1.629 nan 8.310 nan 0.000 0.483 2 A N 1.728 124.712 122.820 0.275 0.000 2.401 2 A HA 0.813 5.117 4.320 -0.027 0.000 0.310 2 A C -0.222 177.427 177.584 0.108 0.000 1.075 2 A CA -0.772 51.365 52.037 0.167 0.000 0.746 2 A CB 1.128 20.217 19.000 0.150 0.000 1.277 2 A HN 0.608 nan 8.150 nan 0.000 0.425 3 T N 1.859 116.447 114.554 0.057 0.000 2.780 3 T HA 0.454 4.788 4.350 -0.027 0.000 0.294 3 T C 0.188 174.891 174.700 0.004 0.000 0.949 3 T CA 0.439 62.558 62.100 0.031 0.000 1.074 3 T CB 0.619 69.505 68.868 0.030 0.000 0.910 3 T HN 0.698 nan 8.240 nan 0.000 0.501 4 T N 3.252 117.813 114.554 0.011 0.000 2.794 4 T HA 0.546 4.880 4.350 -0.027 0.000 0.280 4 T C -0.517 174.248 174.700 0.108 0.000 0.987 4 T CA -0.473 61.648 62.100 0.036 0.000 0.993 4 T CB 0.600 69.522 68.868 0.091 0.000 0.939 4 T HN 0.544 nan 8.240 nan 0.000 0.449 5 T N 7.927 122.551 114.554 0.117 0.000 2.848 5 T HA 0.598 4.932 4.350 -0.027 0.000 0.285 5 T C -2.595 172.131 174.700 0.043 0.000 0.995 5 T CA -1.068 61.086 62.100 0.090 0.000 0.970 5 T CB 1.962 70.841 68.868 0.018 0.000 0.976 5 T HN 0.504 nan 8.240 nan 0.000 0.441 6 P HA 0.406 nan 4.420 nan 0.000 0.279 6 P C 0.472 177.638 177.300 -0.223 0.000 1.276 6 P CA -0.699 62.179 63.100 -0.370 0.000 0.801 6 P CB 1.090 32.407 31.700 -0.638 0.000 1.127 7 I N -3.226 117.203 120.570 -0.234 0.000 4.070 7 I HA 0.298 4.451 4.170 -0.027 0.000 0.328 7 I C -0.070 175.974 176.117 -0.122 0.000 1.298 7 I CA 0.063 61.282 61.300 -0.135 0.000 1.173 7 I CB 0.017 37.957 38.000 -0.099 0.000 1.051 7 I HN 0.169 nan 8.210 nan 0.000 0.409 8 D N 0.320 120.629 120.400 -0.152 0.000 2.713 8 D HA 0.049 4.672 4.640 -0.027 0.000 0.306 8 D C 0.287 176.476 176.300 -0.185 0.000 1.299 8 D CA 0.198 54.116 54.000 -0.137 0.000 0.823 8 D CB 0.875 41.618 40.800 -0.093 0.000 1.353 8 D HN -0.027 nan 8.370 nan 0.000 0.447 9 S N -0.788 114.791 115.700 -0.202 0.000 2.515 9 S HA -0.024 4.429 4.470 -0.027 0.000 0.231 9 S C 1.650 176.010 174.600 -0.399 0.000 0.987 9 S CA 0.196 58.191 58.200 -0.340 0.000 0.936 9 S CB -0.536 62.482 63.200 -0.303 0.000 0.766 9 S HN 0.512 nan 8.310 nan 0.000 0.528 10 L N 0.728 121.836 121.223 -0.192 0.000 2.592 10 L HA 0.205 4.529 4.340 -0.027 0.000 0.227 10 L C -0.475 176.362 176.870 -0.055 0.000 1.127 10 L CA -0.030 54.748 54.840 -0.104 0.000 0.884 10 L CB -0.969 41.111 42.059 0.035 0.000 1.065 10 L HN 0.120 nan 8.230 nan 0.000 0.457 11 D N 1.128 121.466 120.400 -0.104 0.000 2.812 11 D HA -0.205 4.419 4.640 -0.027 0.000 0.237 11 D C 0.495 176.780 176.300 -0.024 0.000 1.162 11 D CA 0.796 54.693 54.000 -0.172 0.000 0.740 11 D CB -0.878 39.897 40.800 -0.041 0.000 1.000 11 D HN 0.361 nan 8.370 nan 0.000 0.416 12 D N -0.511 119.881 120.400 -0.014 0.000 2.103 12 D HA 0.176 4.800 4.640 -0.027 0.000 0.199 12 D C 1.161 177.507 176.300 0.077 0.000 0.978 12 D CA 1.707 55.773 54.000 0.110 0.000 0.829 12 D CB 0.291 41.136 40.800 0.073 0.000 0.981 12 D HN 0.528 nan 8.370 nan 0.000 0.464 13 A N -1.328 121.465 122.820 -0.044 0.000 2.524 13 A HA 0.672 4.975 4.320 -0.027 0.000 0.286 13 A C -1.698 175.758 177.584 -0.215 0.000 1.203 13 A CA -0.627 51.421 52.037 0.017 0.000 0.736 13 A CB 0.816 19.863 19.000 0.079 0.000 1.322 13 A HN 0.081 nan 8.150 nan 0.000 0.424 14 Y N -0.556 119.783 120.300 0.065 0.000 2.446 14 Y HA 0.634 5.167 4.550 -0.028 0.000 0.345 14 Y C 0.092 175.986 175.900 -0.010 0.000 0.984 14 Y CA -0.557 57.565 58.100 0.036 0.000 1.058 14 Y CB 1.964 40.467 38.460 0.071 0.000 1.220 14 Y HN 0.677 nan 8.280 nan 0.000 0.455 15 I N -0.542 120.074 120.570 0.076 0.000 2.569 15 I HA 0.812 4.966 4.170 -0.027 0.000 0.296 15 I C -0.924 175.128 176.117 -0.108 0.000 1.028 15 I CA -0.716 60.569 61.300 -0.026 0.000 1.082 15 I CB 2.305 40.284 38.000 -0.036 0.000 1.264 15 I HN 0.420 nan 8.210 nan 0.000 0.429 16 T N 5.282 119.690 114.554 -0.243 0.000 2.848 16 T HA 0.504 4.838 4.350 -0.027 0.000 0.285 16 T C -2.721 171.869 174.700 -0.183 0.000 0.995 16 T CA -1.182 60.699 62.100 -0.365 0.000 0.970 16 T CB 1.933 70.149 68.868 -1.086 0.000 0.976 16 T HN 0.520 nan 8.240 nan 0.000 0.441 17 P HA 0.523 nan 4.420 nan 0.000 0.282 17 P C -1.196 176.089 177.300 -0.025 0.000 1.249 17 P CA -0.490 62.581 63.100 -0.048 0.000 0.806 17 P CB 1.228 32.911 31.700 -0.028 0.000 0.984 18 V N 2.839 122.739 119.914 -0.024 0.000 2.733 18 V HA 0.238 4.341 4.120 -0.027 0.000 0.306 18 V C -0.360 175.710 176.094 -0.040 0.000 1.084 18 V CA -0.628 61.647 62.300 -0.043 0.000 0.905 18 V CB 2.007 33.784 31.823 -0.077 0.000 1.010 18 V HN 0.424 nan 8.190 nan 0.000 0.424 19 Q N 3.849 123.630 119.800 -0.032 0.000 2.303 19 Q HA 0.696 5.019 4.340 -0.027 0.000 0.257 19 Q C -0.888 175.107 176.000 -0.008 0.000 0.941 19 Q CA 0.174 55.973 55.803 -0.006 0.000 0.931 19 Q CB 1.621 30.366 28.738 0.011 0.000 1.215 19 Q HN 0.655 nan 8.270 nan 0.000 0.437 20 I N 1.835 122.415 120.570 0.016 0.000 2.465 20 I HA 0.812 4.966 4.170 -0.027 0.000 0.291 20 I C 0.455 176.652 176.117 0.133 0.000 1.014 20 I CA -0.723 60.593 61.300 0.027 0.000 1.093 20 I CB 1.774 39.729 38.000 -0.075 0.000 1.267 20 I HN 0.695 nan 8.210 nan 0.000 0.431 21 G N 4.132 113.010 108.800 0.131 0.000 2.631 21 G HA2 -0.068 3.876 3.960 -0.027 0.000 0.504 21 G HA3 -0.068 3.876 3.960 -0.027 0.000 0.504 21 G C -0.765 174.182 174.900 0.078 0.000 1.306 21 G CA -0.876 44.316 45.100 0.153 0.000 0.897 21 G HN 0.624 nan 8.290 nan 0.000 0.520 22 T N 2.896 117.484 114.554 0.056 0.000 2.991 22 T HA 0.717 5.051 4.350 -0.027 0.000 0.303 22 T C -2.194 172.515 174.700 0.016 0.000 1.015 22 T CA -0.284 61.836 62.100 0.032 0.000 1.007 22 T CB 3.051 71.937 68.868 0.030 0.000 1.034 22 T HN 0.687 nan 8.240 nan 0.000 0.446 23 P HA 0.495 nan 4.420 nan 0.000 0.307 23 P C -0.880 176.435 177.300 0.024 0.000 1.306 23 P CA -0.579 62.531 63.100 0.016 0.000 0.742 23 P CB 0.703 32.409 31.700 0.010 0.000 1.349 24 A N 0.105 122.941 122.820 0.026 0.000 2.320 24 A HA 0.263 4.567 4.320 -0.027 0.000 0.287 24 A C 0.078 177.684 177.584 0.037 0.000 1.181 24 A CA -0.350 51.709 52.037 0.036 0.000 0.831 24 A CB -0.374 18.644 19.000 0.029 0.000 1.102 24 A HN 0.415 nan 8.150 nan 0.000 0.513 25 Q N 1.651 121.487 119.800 0.060 0.000 2.325 25 Q HA 0.411 4.734 4.340 -0.027 0.000 0.262 25 Q C -0.845 175.189 176.000 0.057 0.000 0.968 25 Q CA -0.297 55.544 55.803 0.064 0.000 0.877 25 Q CB 1.591 30.391 28.738 0.104 0.000 1.253 25 Q HN 0.615 nan 8.270 nan 0.000 0.448 26 T N 3.715 118.288 114.554 0.032 0.000 2.733 26 T HA 0.437 4.771 4.350 -0.027 0.000 0.294 26 T C -0.644 174.060 174.700 0.006 0.000 0.956 26 T CA -0.400 61.708 62.100 0.013 0.000 0.987 26 T CB 0.226 69.098 68.868 0.006 0.000 0.920 26 T HN 0.244 nan 8.240 nan 0.000 0.470 27 L N 4.226 125.445 121.223 -0.007 0.000 2.341 27 L HA 0.399 4.723 4.340 -0.027 0.000 0.278 27 L C 0.333 177.181 176.870 -0.037 0.000 1.005 27 L CA -0.434 54.395 54.840 -0.018 0.000 0.818 27 L CB 1.479 43.526 42.059 -0.020 0.000 1.259 27 L HN 0.568 nan 8.230 nan 0.000 0.418 28 N N 4.219 122.893 118.700 -0.043 0.000 2.405 28 N HA 0.356 5.080 4.740 -0.027 0.000 0.260 28 N C -1.081 174.393 175.510 -0.059 0.000 1.152 28 N CA -0.221 52.798 53.050 -0.052 0.000 0.948 28 N CB 0.502 38.958 38.487 -0.052 0.000 1.111 28 N HN 0.344 nan 8.380 nan 0.000 0.485 29 L N 1.202 122.402 121.223 -0.038 0.000 2.331 29 L HA 0.316 4.640 4.340 -0.027 0.000 0.275 29 L C 0.039 176.936 176.870 0.045 0.000 1.022 29 L CA -0.849 53.976 54.840 -0.025 0.000 0.812 29 L CB 1.542 43.604 42.059 0.005 0.000 1.257 29 L HN 0.440 nan 8.230 nan 0.000 0.435 30 D N 2.774 123.178 120.400 0.006 0.000 2.453 30 D HA 0.170 4.793 4.640 -0.027 0.000 0.223 30 D C -0.342 176.042 176.300 0.140 0.000 1.183 30 D CA -0.197 53.841 54.000 0.064 0.000 0.933 30 D CB 0.055 40.864 40.800 0.017 0.000 1.038 30 D HN 0.150 nan 8.370 nan 0.000 0.513 31 F N 2.216 122.049 119.950 -0.195 0.000 2.557 31 F HA -0.010 4.501 4.527 -0.027 0.000 0.384 31 F C 1.147 176.842 175.800 -0.175 0.000 1.057 31 F CA -0.191 57.623 58.000 -0.311 0.000 1.169 31 F CB 0.619 39.221 39.000 -0.662 0.000 1.070 31 F HN 0.191 nan 8.300 nan 0.000 0.554 32 D N 3.129 123.516 120.400 -0.021 0.000 2.454 32 D HA 0.080 4.704 4.640 -0.027 0.000 0.247 32 D C 0.757 177.113 176.300 0.094 0.000 1.129 32 D CA -0.417 53.632 54.000 0.081 0.000 0.877 32 D CB 1.123 41.999 40.800 0.127 0.000 1.082 32 D HN 0.523 nan 8.370 nan 0.000 0.537 33 T N -0.092 114.541 114.554 0.132 0.000 3.194 33 T HA 0.203 4.537 4.350 -0.027 0.000 0.251 33 T C 1.242 176.216 174.700 0.457 0.000 1.132 33 T CA 0.128 62.355 62.100 0.213 0.000 1.028 33 T CB 0.191 69.116 68.868 0.095 0.000 0.976 33 T HN 0.285 nan 8.240 nan 0.000 0.535 34 G N 0.652 109.698 108.800 0.410 0.000 3.735 34 G HA2 0.464 4.408 3.960 -0.027 0.000 0.283 34 G HA3 0.464 4.408 3.960 -0.027 0.000 0.283 34 G C 0.129 175.357 174.900 0.548 0.000 1.007 34 G CA 0.028 45.458 45.100 0.550 0.000 0.821 34 G HN 0.700 nan 8.290 nan 0.000 0.505 35 S N -1.498 114.442 115.700 0.400 0.000 2.697 35 S HA 0.717 5.171 4.470 -0.027 0.000 0.289 35 S C -0.010 174.717 174.600 0.212 0.000 1.149 35 S CA -0.478 57.926 58.200 0.340 0.000 0.850 35 S CB 2.041 65.511 63.200 0.451 0.000 1.151 35 S HN -0.055 nan 8.310 nan 0.000 0.491 36 S N 0.066 115.859 115.700 0.155 0.000 2.952 36 S HA 0.382 4.836 4.470 -0.027 0.000 0.251 36 S C -1.445 173.188 174.600 0.055 0.000 1.021 36 S CA -0.427 57.827 58.200 0.089 0.000 1.067 36 S CB -0.074 63.170 63.200 0.074 0.000 1.002 36 S HN 0.681 nan 8.310 nan 0.000 0.574 37 D N 1.608 122.055 120.400 0.078 0.000 2.278 37 D HA 0.350 4.974 4.640 -0.027 0.000 0.245 37 D C -0.830 175.453 176.300 -0.029 0.000 1.052 37 D CA -0.313 53.703 54.000 0.025 0.000 0.834 37 D CB 1.449 42.297 40.800 0.080 0.000 1.194 37 D HN 0.113 nan 8.370 nan 0.000 0.481 38 L N 4.861 126.006 121.223 -0.130 0.000 2.282 38 L HA 0.392 4.716 4.340 -0.027 0.000 0.287 38 L C -0.889 175.833 176.870 -0.246 0.000 1.075 38 L CA -0.509 54.199 54.840 -0.220 0.000 0.839 38 L CB -0.087 41.845 42.059 -0.212 0.000 1.219 38 L HN 0.420 nan 8.230 nan 0.000 0.434 39 W N 5.723 126.785 121.300 -0.397 0.000 2.864 39 W HA 0.731 5.375 4.660 -0.027 0.000 0.343 39 W C -1.723 174.648 176.519 -0.247 0.000 1.109 39 W CA -1.067 55.991 57.345 -0.478 0.000 1.192 39 W CB 0.951 29.897 29.460 -0.857 0.000 1.426 39 W HN 0.228 nan 8.180 nan 0.000 0.529 40 V N -0.598 119.384 119.914 0.113 0.000 3.007 40 V HA 0.568 4.672 4.120 -0.027 0.000 0.311 40 V C -0.784 175.507 176.094 0.328 0.000 1.120 40 V CA -1.300 61.042 62.300 0.071 0.000 0.980 40 V CB 1.773 33.584 31.823 -0.020 0.000 1.033 40 V HN 0.494 nan 8.190 nan 0.000 0.429 41 F N 2.713 122.780 119.950 0.195 0.000 2.563 41 F HA 0.574 5.084 4.527 -0.027 0.000 0.363 41 F C 1.164 177.088 175.800 0.206 0.000 1.123 41 F CA 1.575 59.715 58.000 0.233 0.000 1.307 41 F CB 1.210 40.305 39.000 0.160 0.000 1.115 41 F HN 1.016 nan 8.300 nan 0.000 0.592 42 S N 0.101 116.001 115.700 0.333 0.000 2.671 42 S HA 0.293 4.746 4.470 -0.027 0.000 0.277 42 S C 0.598 175.298 174.600 0.167 0.000 1.165 42 S CA -0.227 58.122 58.200 0.250 0.000 0.822 42 S CB 1.206 64.566 63.200 0.267 0.000 1.150 42 S HN 0.514 nan 8.310 nan 0.000 0.479 43 S N 0.420 116.171 115.700 0.084 0.000 2.409 43 S HA -0.242 4.212 4.470 -0.027 0.000 0.237 43 S C 1.288 175.927 174.600 0.065 0.000 1.060 43 S CA 2.434 60.655 58.200 0.035 0.000 1.052 43 S CB -0.777 62.396 63.200 -0.045 0.000 0.871 43 S HN 0.762 nan 8.310 nan 0.000 0.465 44 E N -0.410 119.848 120.200 0.097 0.000 2.400 44 E HA 0.084 4.417 4.350 -0.027 0.000 0.195 44 E C 0.411 177.063 176.600 0.087 0.000 1.012 44 E CA 0.012 56.471 56.400 0.098 0.000 0.875 44 E CB -0.002 29.780 29.700 0.136 0.000 0.859 44 E HN 0.287 nan 8.360 nan 0.000 0.498 45 T N 2.480 117.097 114.554 0.107 0.000 2.908 45 T HA -0.002 4.332 4.350 -0.027 0.000 0.301 45 T C 0.188 174.942 174.700 0.090 0.000 1.019 45 T CA 0.302 62.458 62.100 0.093 0.000 1.152 45 T CB 0.716 69.675 68.868 0.153 0.000 0.966 45 T HN -0.001 nan 8.240 nan 0.000 0.540 46 T N 3.638 118.229 114.554 0.061 0.000 2.831 46 T HA 0.185 4.519 4.350 -0.027 0.000 0.291 46 T C 1.451 176.205 174.700 0.089 0.000 0.981 46 T CA -0.192 61.943 62.100 0.059 0.000 1.174 46 T CB 0.523 69.412 68.868 0.035 0.000 0.929 46 T HN 0.691 nan 8.240 nan 0.000 0.532 47 A N 3.190 126.056 122.820 0.077 0.000 2.239 47 A HA 0.056 4.359 4.320 -0.027 0.000 0.209 47 A C 2.172 179.802 177.584 0.077 0.000 1.171 47 A CA 0.794 52.880 52.037 0.083 0.000 0.768 47 A CB -0.303 18.734 19.000 0.061 0.000 0.790 47 A HN 0.741 nan 8.150 nan 0.000 0.478 48 S N -0.620 115.123 115.700 0.072 0.000 2.710 48 S HA 0.122 4.575 4.470 -0.027 0.000 0.224 48 S C 0.539 175.195 174.600 0.094 0.000 0.948 48 S CA 0.427 58.667 58.200 0.067 0.000 0.949 48 S CB -0.278 62.951 63.200 0.049 0.000 0.778 48 S HN 0.592 nan 8.310 nan 0.000 0.498 49 E N -0.242 120.039 120.200 0.134 0.000 2.744 49 E HA 0.215 4.549 4.350 -0.027 0.000 0.210 49 E C -1.121 175.680 176.600 0.335 0.000 0.950 49 E CA -0.057 56.465 56.400 0.204 0.000 1.282 49 E CB 1.489 31.291 29.700 0.171 0.000 1.123 49 E HN 0.285 nan 8.360 nan 0.000 0.544 50 V N 1.711 121.773 119.914 0.246 0.000 2.540 50 V HA 0.191 4.294 4.120 -0.027 0.000 0.302 50 V C -0.065 176.081 176.094 0.087 0.000 1.035 50 V CA -0.477 61.960 62.300 0.228 0.000 0.873 50 V CB 2.198 34.160 31.823 0.231 0.000 0.992 50 V HN 0.125 nan 8.190 nan 0.000 0.428 51 D N 4.070 124.468 120.400 -0.003 0.000 2.871 51 D HA 0.268 4.892 4.640 -0.027 0.000 0.223 51 D C 1.479 177.751 176.300 -0.046 0.000 1.225 51 D CA 0.697 54.682 54.000 -0.026 0.000 1.188 51 D CB 0.803 41.572 40.800 -0.051 0.000 1.105 51 D HN 0.534 nan 8.370 nan 0.000 0.444 52 G N -0.485 108.275 108.800 -0.067 0.000 3.233 52 G HA2 0.096 4.040 3.960 -0.027 0.000 0.227 52 G HA3 0.096 4.040 3.960 -0.027 0.000 0.227 52 G C 0.167 175.005 174.900 -0.103 0.000 1.175 52 G CA -0.109 44.952 45.100 -0.065 0.000 0.781 52 G HN 0.290 nan 8.290 nan 0.000 0.542 53 Q N 0.881 120.572 119.800 -0.182 0.000 2.349 53 Q HA 0.241 4.564 4.340 -0.027 0.000 0.287 53 Q C 0.287 176.206 176.000 -0.135 0.000 1.044 53 Q CA 0.589 56.232 55.803 -0.267 0.000 0.918 53 Q CB 0.586 28.925 28.738 -0.665 0.000 1.242 53 Q HN 0.091 nan 8.270 nan 0.000 0.405 54 T N 2.663 117.162 114.554 -0.091 0.000 2.869 54 T HA 0.427 4.760 4.350 -0.027 0.000 0.295 54 T C -0.126 174.602 174.700 0.048 0.000 0.987 54 T CA -0.290 61.800 62.100 -0.017 0.000 1.109 54 T CB 0.366 69.228 68.868 -0.011 0.000 0.932 54 T HN 0.323 nan 8.240 nan 0.000 0.518 55 I N 2.270 122.888 120.570 0.079 0.000 2.493 55 I HA 0.331 4.484 4.170 -0.027 0.000 0.298 55 I C -0.651 175.558 176.117 0.153 0.000 0.998 55 I CA -1.013 60.375 61.300 0.148 0.000 1.137 55 I CB 1.469 39.545 38.000 0.125 0.000 1.310 55 I HN 0.637 nan 8.210 nan 0.000 0.445 56 Y N 5.520 125.852 120.300 0.054 0.000 2.404 56 Y HA 0.341 4.874 4.550 -0.027 0.000 0.344 56 Y C -0.339 175.543 175.900 -0.030 0.000 0.995 56 Y CA -0.333 57.768 58.100 0.001 0.000 1.201 56 Y CB 0.689 39.145 38.460 -0.007 0.000 1.151 56 Y HN 0.492 nan 8.280 nan 0.000 0.517 57 T N 9.347 123.609 114.554 -0.488 0.000 2.781 57 T HA 0.226 4.560 4.350 -0.027 0.000 0.305 57 T C -2.275 171.971 174.700 -0.756 0.000 1.001 57 T CA -1.409 60.398 62.100 -0.488 0.000 0.950 57 T CB 1.145 69.873 68.868 -0.233 0.000 0.955 57 T HN 0.537 nan 8.240 nan 0.000 0.471 58 P HA 0.075 nan 4.420 nan 0.000 0.255 58 P C 1.338 178.393 177.300 -0.408 0.000 1.248 58 P CA -0.026 62.544 63.100 -0.885 0.000 0.807 58 P CB 0.148 31.219 31.700 -1.048 0.000 1.150 59 S N -0.472 115.056 115.700 -0.287 0.000 2.527 59 S HA 0.046 4.500 4.470 -0.027 0.000 0.222 59 S C 1.449 175.978 174.600 -0.118 0.000 0.985 59 S CA 0.357 58.473 58.200 -0.141 0.000 0.921 59 S CB -0.617 62.529 63.200 -0.089 0.000 0.772 59 S HN 0.150 nan 8.310 nan 0.000 0.529 60 K N 1.291 121.597 120.400 -0.157 0.000 2.404 60 K HA 0.242 4.546 4.320 -0.027 0.000 0.194 60 K C 0.376 176.924 176.600 -0.087 0.000 1.023 60 K CA 0.051 56.275 56.287 -0.105 0.000 1.094 60 K CB 0.330 32.769 32.500 -0.102 0.000 0.841 60 K HN 0.278 nan 8.250 nan 0.000 0.523 61 S N 2.015 117.649 115.700 -0.110 0.000 2.438 61 S HA 0.067 4.521 4.470 -0.027 0.000 0.293 61 S C 0.570 175.166 174.600 -0.008 0.000 1.141 61 S CA -0.753 57.423 58.200 -0.040 0.000 1.080 61 S CB 0.808 64.004 63.200 -0.007 0.000 0.978 61 S HN 0.307 nan 8.310 nan 0.000 0.479 62 T N 2.873 117.432 114.554 0.008 0.000 3.792 62 T HA 0.526 4.860 4.350 -0.027 0.000 0.233 62 T C 0.585 175.306 174.700 0.034 0.000 0.860 62 T CA 0.102 62.213 62.100 0.018 0.000 0.915 62 T CB -1.520 67.356 68.868 0.014 0.000 1.216 62 T HN 1.667 nan 8.240 nan 0.000 0.664 63 A N -0.126 122.754 122.820 0.100 0.000 2.434 63 A HA 0.095 4.399 4.320 -0.027 0.000 0.686 63 A C -0.155 177.547 177.584 0.198 0.000 0.138 63 A CA 0.119 52.254 52.037 0.163 0.000 0.027 63 A CB -1.343 17.724 19.000 0.111 0.000 3.972 63 A HN 0.944 nan 8.150 nan 0.000 0.548 64 K N 1.812 122.380 120.400 0.280 0.000 2.525 64 K HA 0.664 4.968 4.320 -0.027 0.000 0.254 64 K C -0.353 176.377 176.600 0.216 0.000 0.934 64 K CA -0.705 55.723 56.287 0.235 0.000 0.802 64 K CB 1.351 33.920 32.500 0.116 0.000 1.295 64 K HN 1.076 nan 8.250 nan 0.000 0.433 65 L N 4.084 125.336 121.223 0.049 0.000 2.601 65 L HA 0.005 4.329 4.340 -0.027 0.000 0.277 65 L C -0.275 176.495 176.870 -0.166 0.000 1.219 65 L CA -0.086 54.565 54.840 -0.315 0.000 0.915 65 L CB 0.235 42.162 42.059 -0.220 0.000 1.160 65 L HN 0.590 nan 8.230 nan 0.000 0.494 66 L N 5.508 126.612 121.223 -0.199 0.000 2.404 66 L HA 0.091 4.415 4.340 -0.027 0.000 0.277 66 L C 0.506 177.317 176.870 -0.099 0.000 1.184 66 L CA 0.155 54.935 54.840 -0.100 0.000 1.013 66 L CB 0.053 42.074 42.059 -0.063 0.000 1.318 66 L HN 0.636 nan 8.230 nan 0.000 0.435 67 S N 1.872 117.526 115.700 -0.077 0.000 2.525 67 S HA 0.447 4.901 4.470 -0.027 0.000 0.285 67 S C 1.319 175.892 174.600 -0.045 0.000 1.283 67 S CA 0.009 58.170 58.200 -0.065 0.000 1.072 67 S CB 0.650 63.825 63.200 -0.043 0.000 0.867 67 S HN 1.181 nan 8.310 nan 0.000 0.492 68 G N 1.918 110.692 108.800 -0.043 0.000 2.241 68 G HA2 -0.091 3.853 3.960 -0.027 0.000 0.244 68 G HA3 -0.091 3.853 3.960 -0.027 0.000 0.244 68 G C 0.325 175.213 174.900 -0.020 0.000 0.998 68 G CA -0.032 45.052 45.100 -0.028 0.000 0.621 68 G HN 1.689 nan 8.290 nan 0.000 0.519 69 A N -0.337 122.470 122.820 -0.021 0.000 2.371 69 A HA 0.777 5.080 4.320 -0.027 0.000 0.257 69 A C 0.377 177.984 177.584 0.039 0.000 1.089 69 A CA 1.270 53.312 52.037 0.007 0.000 0.794 69 A CB 1.008 20.011 19.000 0.004 0.000 1.029 69 A HN 1.133 nan 8.150 nan 0.000 0.488 70 T N 2.618 117.219 114.554 0.078 0.000 2.942 70 T HA 0.599 4.932 4.350 -0.027 0.000 0.327 70 T C -1.656 173.146 174.700 0.170 0.000 1.360 70 T CA -0.392 61.760 62.100 0.087 0.000 1.055 70 T CB 0.679 69.543 68.868 -0.006 0.000 1.261 70 T HN 0.963 nan 8.240 nan 0.000 0.485 71 W N 1.798 123.064 121.300 -0.057 0.000 2.950 71 W HA 0.831 5.474 4.660 -0.027 0.000 0.340 71 W C -1.381 175.076 176.519 -0.103 0.000 1.139 71 W CA -1.224 56.079 57.345 -0.070 0.000 1.188 71 W CB 1.008 30.432 29.460 -0.060 0.000 1.426 71 W HN 0.722 nan 8.180 nan 0.000 0.531 72 S N 2.762 118.451 115.700 -0.018 0.000 2.649 72 S HA 0.653 5.107 4.470 -0.027 0.000 0.274 72 S C -1.112 173.460 174.600 -0.047 0.000 1.176 72 S CA -0.600 57.472 58.200 -0.214 0.000 0.988 72 S CB 0.238 63.312 63.200 -0.211 0.000 1.071 72 S HN 0.452 nan 8.310 nan 0.000 0.478 73 I N 2.050 122.577 120.570 -0.073 0.000 2.693 73 I HA 0.708 4.861 4.170 -0.027 0.000 0.303 73 I C 0.068 176.067 176.117 -0.197 0.000 1.025 73 I CA -0.915 60.317 61.300 -0.113 0.000 1.086 73 I CB 2.218 40.140 38.000 -0.130 0.000 1.268 73 I HN 0.446 nan 8.210 nan 0.000 0.440 74 S N 2.397 117.951 115.700 -0.243 0.000 2.532 74 S HA 0.599 5.053 4.470 -0.027 0.000 0.299 74 S C -1.077 173.377 174.600 -0.243 0.000 1.105 74 S CA -0.420 57.681 58.200 -0.166 0.000 1.018 74 S CB 0.860 64.026 63.200 -0.057 0.000 1.021 74 S HN 0.394 nan 8.310 nan 0.000 0.483 75 Y N 0.630 121.026 120.300 0.161 0.000 2.403 75 Y HA 0.412 4.945 4.550 -0.027 0.000 0.323 75 Y C 1.721 177.681 175.900 0.099 0.000 1.226 75 Y CA -0.478 57.725 58.100 0.171 0.000 1.235 75 Y CB 0.844 39.438 38.460 0.223 0.000 1.248 75 Y HN 0.803 nan 8.280 nan 0.000 0.489 76 G N 0.153 109.113 108.800 0.266 0.000 2.470 76 G HA2 -0.278 3.666 3.960 -0.027 0.000 0.220 76 G HA3 -0.278 3.666 3.960 -0.027 0.000 0.220 76 G C 0.906 175.849 174.900 0.072 0.000 1.121 76 G CA 1.091 46.261 45.100 0.116 0.000 0.766 76 G HN 0.833 nan 8.290 nan 0.000 0.553 77 D N -1.150 119.318 120.400 0.114 0.000 2.363 77 D HA 0.259 4.883 4.640 -0.027 0.000 0.226 77 D C 1.716 178.043 176.300 0.046 0.000 1.020 77 D CA 0.823 54.855 54.000 0.052 0.000 0.892 77 D CB -0.376 40.443 40.800 0.030 0.000 0.900 77 D HN 0.360 nan 8.370 nan 0.000 0.531 78 G N -0.945 107.905 108.800 0.083 0.000 2.157 78 G HA2 -0.295 3.649 3.960 -0.027 0.000 0.248 78 G HA3 -0.295 3.649 3.960 -0.027 0.000 0.248 78 G C 0.519 175.471 174.900 0.088 0.000 0.979 78 G CA 0.264 45.400 45.100 0.061 0.000 0.650 78 G HN 0.494 nan 8.290 nan 0.000 0.529 79 S N -0.898 114.913 115.700 0.186 0.000 2.633 79 S HA 0.744 5.198 4.470 -0.027 0.000 0.257 79 S C 0.512 175.330 174.600 0.363 0.000 1.265 79 S CA 1.129 59.464 58.200 0.225 0.000 0.980 79 S CB 1.167 64.532 63.200 0.275 0.000 1.017 79 S HN 1.899 nan 8.310 nan 0.000 0.577 80 S N -0.628 115.009 115.700 -0.104 0.000 2.798 80 S HA 0.406 4.859 4.470 -0.027 0.000 0.277 80 S C -1.667 172.382 174.600 -0.918 0.000 0.840 80 S CA -0.039 57.884 58.200 -0.462 0.000 0.967 80 S CB -0.413 62.319 63.200 -0.781 0.000 1.219 80 S HN 1.595 nan 8.310 nan 0.000 0.481 81 S N 1.667 116.570 115.700 -1.328 0.000 2.578 81 S HA 0.926 5.380 4.470 -0.027 0.000 0.272 81 S C -0.044 173.691 174.600 -1.441 0.000 1.145 81 S CA 0.312 57.428 58.200 -1.807 0.000 0.835 81 S CB 0.749 63.406 63.200 -0.906 0.000 1.104 81 S HN 2.377 nan 8.310 nan 0.000 0.458 82 G N 1.251 109.136 108.800 -1.525 0.000 2.392 82 G HA2 0.499 4.442 3.960 -0.027 0.000 0.260 82 G HA3 0.499 4.442 3.960 -0.027 0.000 0.260 82 G C -2.064 172.772 174.900 -0.107 0.000 1.226 82 G CA 0.099 44.933 45.100 -0.444 0.000 0.913 82 G HN 1.162 nan 8.290 nan 0.000 0.483 83 D N -1.219 119.301 120.400 0.200 0.000 2.442 83 D HA 0.660 5.283 4.640 -0.027 0.000 0.254 83 D C -0.228 176.260 176.300 0.314 0.000 1.069 83 D CA -0.800 53.327 54.000 0.211 0.000 1.017 83 D CB 1.772 42.611 40.800 0.065 0.000 1.172 83 D HN 0.514 nan 8.370 nan 0.000 0.561 84 V N -0.094 119.881 119.914 0.102 0.000 2.680 84 V HA 0.453 4.557 4.120 -0.027 0.000 0.309 84 V C -1.054 174.969 176.094 -0.119 0.000 1.052 84 V CA -0.760 61.593 62.300 0.087 0.000 0.908 84 V CB 1.066 32.925 31.823 0.060 0.000 1.001 84 V HN 0.557 nan 8.190 nan 0.000 0.431 85 Y N 0.440 120.787 120.300 0.078 0.000 2.598 85 Y HA 0.633 5.166 4.550 -0.027 0.000 0.340 85 Y C 0.489 176.413 175.900 0.040 0.000 1.038 85 Y CA -0.750 57.401 58.100 0.086 0.000 1.100 85 Y CB 2.449 41.011 38.460 0.171 0.000 1.281 85 Y HN 0.481 nan 8.280 nan 0.000 0.488 86 T N 1.906 116.585 114.554 0.208 0.000 2.786 86 T HA 0.353 4.687 4.350 -0.027 0.000 0.283 86 T C -1.467 173.312 174.700 0.132 0.000 0.992 86 T CA -0.461 61.708 62.100 0.116 0.000 0.954 86 T CB 0.561 69.468 68.868 0.066 0.000 0.934 86 T HN 0.487 nan 8.240 nan 0.000 0.440 87 D N 1.015 121.467 120.400 0.087 0.000 2.596 87 D HA 0.349 4.973 4.640 -0.027 0.000 0.262 87 D C -0.680 175.647 176.300 0.046 0.000 1.210 87 D CA -0.361 53.691 54.000 0.088 0.000 0.873 87 D CB 2.236 43.112 40.800 0.127 0.000 1.408 87 D HN 0.277 nan 8.370 nan 0.000 0.441 88 T N 0.728 115.312 114.554 0.050 0.000 2.779 88 T HA 0.425 4.759 4.350 -0.027 0.000 0.296 88 T C -0.195 174.528 174.700 0.038 0.000 0.938 88 T CA -0.175 61.947 62.100 0.038 0.000 1.119 88 T CB 0.530 69.420 68.868 0.037 0.000 0.891 88 T HN 0.074 nan 8.240 nan 0.000 0.526 89 V N 3.381 123.328 119.914 0.056 0.000 2.540 89 V HA 0.527 4.631 4.120 -0.027 0.000 0.302 89 V C -0.023 176.155 176.094 0.140 0.000 1.035 89 V CA -0.661 61.678 62.300 0.064 0.000 0.873 89 V CB 2.255 34.115 31.823 0.061 0.000 0.992 89 V HN 0.845 nan 8.190 nan 0.000 0.428 90 S N 3.066 118.802 115.700 0.061 0.000 2.473 90 S HA 0.746 5.200 4.470 -0.027 0.000 0.307 90 S C -0.778 173.817 174.600 -0.009 0.000 1.094 90 S CA -0.449 57.796 58.200 0.074 0.000 1.070 90 S CB 1.691 64.920 63.200 0.049 0.000 1.019 90 S HN 0.469 nan 8.310 nan 0.000 0.480 91 V N 3.058 122.979 119.914 0.010 0.000 2.380 91 V HA 0.558 4.662 4.120 -0.027 0.000 0.286 91 V C 0.901 177.044 176.094 0.081 0.000 1.015 91 V CA -0.164 62.104 62.300 -0.053 0.000 0.834 91 V CB 0.716 32.336 31.823 -0.339 0.000 1.009 91 V HN 1.196 nan 8.190 nan 0.000 0.428 92 G N 3.485 112.345 108.800 0.100 0.000 2.258 92 G HA2 0.022 3.966 3.960 -0.027 0.000 0.274 92 G HA3 0.022 3.966 3.960 -0.027 0.000 0.274 92 G C 1.141 176.118 174.900 0.128 0.000 1.021 92 G CA 0.802 45.985 45.100 0.138 0.000 0.798 92 G HN 2.329 nan 8.290 nan 0.000 0.507 93 G N -2.156 106.702 108.800 0.096 0.000 2.157 93 G HA2 -0.010 3.933 3.960 -0.027 0.000 0.239 93 G HA3 -0.010 3.933 3.960 -0.027 0.000 0.239 93 G C 0.370 175.323 174.900 0.087 0.000 0.982 93 G CA 0.452 45.600 45.100 0.080 0.000 0.650 93 G HN 1.807 nan 8.290 nan 0.000 0.527 94 L N 2.874 124.165 121.223 0.112 0.000 2.268 94 L HA 0.679 5.003 4.340 -0.027 0.000 0.289 94 L C 0.408 177.337 176.870 0.097 0.000 1.064 94 L CA -0.073 54.825 54.840 0.097 0.000 0.824 94 L CB 0.824 42.947 42.059 0.108 0.000 1.202 94 L HN 0.076 nan 8.230 nan 0.000 0.433 95 T N 4.497 119.076 114.554 0.042 0.000 2.780 95 T HA 0.475 4.809 4.350 -0.027 0.000 0.294 95 T C -0.353 174.323 174.700 -0.040 0.000 0.949 95 T CA -0.282 61.837 62.100 0.033 0.000 1.074 95 T CB 1.067 69.947 68.868 0.020 0.000 0.910 95 T HN 0.325 nan 8.240 nan 0.000 0.501 96 V N 4.304 124.197 119.914 -0.036 0.000 2.444 96 V HA 0.370 4.474 4.120 -0.027 0.000 0.294 96 V C 0.375 176.437 176.094 -0.054 0.000 1.022 96 V CA -0.847 61.369 62.300 -0.140 0.000 0.850 96 V CB 1.878 33.471 31.823 -0.383 0.000 0.992 96 V HN 0.945 nan 8.190 nan 0.000 0.426 97 T N 2.768 117.289 114.554 -0.056 0.000 2.909 97 T HA 0.536 4.870 4.350 -0.027 0.000 0.286 97 T C 0.983 175.668 174.700 -0.026 0.000 1.002 97 T CA 0.554 62.640 62.100 -0.024 0.000 1.074 97 T CB 1.327 70.184 68.868 -0.019 0.000 0.984 97 T HN 1.441 nan 8.240 nan 0.000 0.495 98 G N 1.960 110.757 108.800 -0.004 0.000 2.246 98 G HA2 -0.232 3.712 3.960 -0.027 0.000 0.273 98 G HA3 -0.232 3.712 3.960 -0.027 0.000 0.273 98 G C -0.076 174.818 174.900 -0.011 0.000 1.055 98 G CA 0.256 45.356 45.100 -0.001 0.000 0.851 98 G HN 0.821 nan 8.290 nan 0.000 0.500 99 Q N 0.245 120.041 119.800 -0.007 0.000 2.288 99 Q HA 0.683 5.007 4.340 -0.027 0.000 0.254 99 Q C 0.558 176.551 176.000 -0.012 0.000 0.932 99 Q CA 0.297 56.093 55.803 -0.011 0.000 0.902 99 Q CB 1.035 29.785 28.738 0.020 0.000 1.203 99 Q HN 1.294 nan 8.270 nan 0.000 0.415 100 A N 4.150 126.956 122.820 -0.023 0.000 2.484 100 A HA 0.394 4.698 4.320 -0.027 0.000 0.268 100 A C -0.722 176.819 177.584 -0.071 0.000 1.114 100 A CA -0.360 51.658 52.037 -0.031 0.000 0.780 100 A CB -0.010 18.965 19.000 -0.041 0.000 1.061 100 A HN 0.565 nan 8.150 nan 0.000 0.505 101 V N 4.683 124.562 119.914 -0.058 0.000 2.326 101 V HA 0.189 4.293 4.120 -0.027 0.000 0.281 101 V C -0.054 175.992 176.094 -0.080 0.000 1.015 101 V CA -0.417 61.799 62.300 -0.140 0.000 0.823 101 V CB 1.022 32.690 31.823 -0.260 0.000 1.009 101 V HN 0.946 nan 8.190 nan 0.000 0.436 102 E N 2.856 122.932 120.200 -0.207 0.000 2.001 102 E HA 0.244 4.578 4.350 -0.027 0.000 0.279 102 E C 0.158 176.746 176.600 -0.020 0.000 1.045 102 E CA -0.085 56.116 56.400 -0.332 0.000 0.833 102 E CB 1.113 30.132 29.700 -1.135 0.000 1.077 102 E HN 0.610 nan 8.360 nan 0.000 0.397 103 S N 2.744 118.654 115.700 0.351 0.000 2.474 103 S HA 0.377 4.830 4.470 -0.027 0.000 0.276 103 S C 0.101 175.038 174.600 0.563 0.000 1.227 103 S CA -0.758 57.709 58.200 0.445 0.000 1.050 103 S CB 0.626 64.121 63.200 0.491 0.000 0.939 103 S HN 0.503 nan 8.310 nan 0.000 0.490 104 A N 4.723 127.824 122.820 0.468 0.000 2.409 104 A HA 0.411 4.714 4.320 -0.027 0.000 0.262 104 A C 0.879 178.518 177.584 0.091 0.000 1.113 104 A CA -0.517 51.689 52.037 0.281 0.000 0.790 104 A CB 0.309 19.358 19.000 0.082 0.000 1.046 104 A HN 1.019 nan 8.150 nan 0.000 0.496 105 K N 0.735 121.120 120.400 -0.026 0.000 2.284 105 K HA 0.097 4.401 4.320 -0.027 0.000 0.198 105 K C 0.380 176.925 176.600 -0.091 0.000 1.048 105 K CA 0.889 57.152 56.287 -0.039 0.000 0.987 105 K CB 0.246 32.714 32.500 -0.053 0.000 0.800 105 K HN 0.606 nan 8.250 nan 0.000 0.486 106 K N 1.100 121.389 120.400 -0.186 0.000 2.443 106 K HA 0.298 4.602 4.320 -0.027 0.000 0.252 106 K C -1.490 174.976 176.600 -0.222 0.000 0.933 106 K CA -0.645 55.536 56.287 -0.176 0.000 0.792 106 K CB 2.227 34.610 32.500 -0.195 0.000 1.185 106 K HN -0.124 nan 8.250 nan 0.000 0.425 107 V N -0.977 118.871 119.914 -0.111 0.000 3.078 107 V HA 0.566 4.669 4.120 -0.027 0.000 0.311 107 V C -0.185 175.984 176.094 0.125 0.000 1.138 107 V CA -0.886 61.399 62.300 -0.024 0.000 1.007 107 V CB 1.794 33.576 31.823 -0.068 0.000 1.045 107 V HN 0.652 nan 8.190 nan 0.000 0.432 108 S N 1.188 117.040 115.700 0.253 0.000 2.614 108 S HA 0.303 4.756 4.470 -0.027 0.000 0.265 108 S C 1.504 176.196 174.600 0.154 0.000 1.303 108 S CA 0.241 58.536 58.200 0.159 0.000 1.000 108 S CB 1.266 64.525 63.200 0.099 0.000 0.935 108 S HN 1.043 nan 8.310 nan 0.000 0.551 109 S N 1.962 117.706 115.700 0.073 0.000 2.372 109 S HA -0.164 4.290 4.470 -0.027 0.000 0.227 109 S C 2.218 176.845 174.600 0.044 0.000 1.044 109 S CA 1.729 59.965 58.200 0.059 0.000 1.050 109 S CB -0.670 62.542 63.200 0.021 0.000 0.901 109 S HN 0.745 nan 8.310 nan 0.000 0.447 110 S N 0.748 116.414 115.700 -0.057 0.000 2.359 110 S HA -0.130 4.323 4.470 -0.027 0.000 0.223 110 S C 1.603 176.169 174.600 -0.057 0.000 1.039 110 S CA 1.430 59.534 58.200 -0.159 0.000 1.042 110 S CB -0.527 62.438 63.200 -0.391 0.000 0.915 110 S HN 0.418 nan 8.310 nan 0.000 0.439 111 F N 1.805 121.898 119.950 0.239 0.000 2.186 111 F HA 0.029 4.539 4.527 -0.028 0.000 0.299 111 F C 2.845 178.880 175.800 0.392 0.000 1.090 111 F CA 1.356 59.586 58.000 0.383 0.000 1.307 111 F CB -1.431 37.914 39.000 0.575 0.000 1.019 111 F HN 0.206 nan 8.300 nan 0.000 0.489 112 T N -1.158 113.688 114.554 0.487 0.000 2.867 112 T HA -0.173 4.160 4.350 -0.027 0.000 0.268 112 T C 1.634 176.441 174.700 0.177 0.000 1.057 112 T CA 1.068 63.381 62.100 0.355 0.000 1.136 112 T CB -0.222 68.808 68.868 0.270 0.000 0.874 112 T HN 0.271 nan 8.240 nan 0.000 0.466 113 E N 1.008 121.288 120.200 0.132 0.000 2.403 113 E HA -0.016 4.318 4.350 -0.027 0.000 0.187 113 E C -0.448 176.184 176.600 0.052 0.000 1.073 113 E CA -0.004 56.435 56.400 0.065 0.000 0.888 113 E CB 0.200 29.923 29.700 0.038 0.000 1.035 113 E HN 0.267 nan 8.360 nan 0.000 0.471 114 D N 0.109 120.558 120.400 0.081 0.000 2.462 114 D HA 0.057 4.681 4.640 -0.027 0.000 0.249 114 D C 0.425 176.718 176.300 -0.011 0.000 1.117 114 D CA -0.050 53.984 54.000 0.057 0.000 0.900 114 D CB 1.656 42.537 40.800 0.135 0.000 1.039 114 D HN -0.023 nan 8.370 nan 0.000 0.516 115 S N 1.306 116.985 115.700 -0.036 0.000 2.359 115 S HA -0.179 4.274 4.470 -0.027 0.000 0.224 115 S C 2.129 176.675 174.600 -0.089 0.000 1.035 115 S CA 2.303 60.460 58.200 -0.073 0.000 1.018 115 S CB 0.166 63.334 63.200 -0.053 0.000 0.876 115 S HN 0.667 nan 8.310 nan 0.000 0.448 116 T N 0.295 114.813 114.554 -0.060 0.000 2.708 116 T HA 0.086 4.419 4.350 -0.027 0.000 0.266 116 T C 0.988 175.647 174.700 -0.068 0.000 1.037 116 T CA 0.695 62.759 62.100 -0.060 0.000 1.146 116 T CB -0.634 68.204 68.868 -0.049 0.000 0.865 116 T HN 0.362 nan 8.240 nan 0.000 0.435 117 I N 2.510 123.050 120.570 -0.050 0.000 2.474 117 I HA 0.179 4.333 4.170 -0.027 0.000 0.287 117 I C 0.460 176.519 176.117 -0.095 0.000 1.048 117 I CA -0.258 61.017 61.300 -0.043 0.000 1.383 117 I CB 0.964 38.980 38.000 0.028 0.000 1.412 117 I HN 0.103 nan 8.210 nan 0.000 0.531 118 D N 4.245 124.590 120.400 -0.092 0.000 2.433 118 D HA 0.302 4.926 4.640 -0.027 0.000 0.211 118 D C 0.551 176.860 176.300 0.016 0.000 1.114 118 D CA 0.339 54.303 54.000 -0.061 0.000 0.837 118 D CB 1.292 42.062 40.800 -0.049 0.000 0.984 118 D HN 0.799 nan 8.370 nan 0.000 0.505 119 G N 0.071 108.732 108.800 -0.231 0.000 2.359 119 G HA2 0.304 4.248 3.960 -0.027 0.000 0.293 119 G HA3 0.304 4.248 3.960 -0.027 0.000 0.293 119 G C -2.150 172.278 174.900 -0.785 0.000 1.300 119 G CA -0.944 43.703 45.100 -0.754 0.000 0.888 119 G HN 0.004 nan 8.290 nan 0.000 0.541 120 L N -0.302 120.244 121.223 -1.127 0.000 2.365 120 L HA 0.769 5.092 4.340 -0.027 0.000 0.273 120 L C -0.391 176.195 176.870 -0.475 0.000 1.000 120 L CA -0.682 53.766 54.840 -0.653 0.000 0.819 120 L CB 2.046 43.774 42.059 -0.552 0.000 1.284 120 L HN 0.625 nan 8.230 nan 0.000 0.418 121 L N 2.505 123.521 121.223 -0.345 0.000 2.301 121 L HA 0.700 5.024 4.340 -0.027 0.000 0.278 121 L C 0.296 176.941 176.870 -0.374 0.000 1.022 121 L CA -0.139 54.432 54.840 -0.447 0.000 0.854 121 L CB 0.905 42.490 42.059 -0.791 0.000 1.226 121 L HN 0.662 nan 8.230 nan 0.000 0.429 122 G N 4.689 113.365 108.800 -0.206 0.000 2.370 122 G HA2 0.425 4.368 3.960 -0.027 0.000 0.272 122 G HA3 0.425 4.368 3.960 -0.027 0.000 0.272 122 G C 0.115 174.944 174.900 -0.118 0.000 1.208 122 G CA -0.408 44.646 45.100 -0.076 0.000 0.856 122 G HN 0.705 nan 8.290 nan 0.000 0.500 123 L N 1.797 122.963 121.223 -0.094 0.000 3.229 123 L HA 0.306 4.630 4.340 -0.027 0.000 0.286 123 L C 1.544 178.502 176.870 0.147 0.000 1.239 123 L CA -0.353 54.410 54.840 -0.128 0.000 1.035 123 L CB 0.177 41.921 42.059 -0.525 0.000 1.408 123 L HN 0.619 nan 8.230 nan 0.000 0.593 124 A N -0.010 122.923 122.820 0.188 0.000 2.262 124 A HA 0.470 4.774 4.320 -0.027 0.000 0.273 124 A C -0.296 177.252 177.584 -0.058 0.000 1.202 124 A CA -0.079 52.043 52.037 0.142 0.000 0.811 124 A CB 0.061 19.210 19.000 0.247 0.000 1.159 124 A HN 0.097 nan 8.150 nan 0.000 0.505 125 F N -0.484 119.471 119.950 0.007 0.000 2.418 125 F HA 0.278 4.789 4.527 -0.028 0.000 0.341 125 F C 1.878 177.670 175.800 -0.014 0.000 1.120 125 F CA 0.814 58.798 58.000 -0.027 0.000 1.232 125 F CB 1.170 40.079 39.000 -0.150 0.000 1.175 125 F HN 0.523 nan 8.300 nan 0.000 0.569 126 S N 0.328 116.141 115.700 0.188 0.000 2.474 126 S HA -0.147 4.307 4.470 -0.027 0.000 0.235 126 S C 1.925 176.559 174.600 0.057 0.000 0.997 126 S CA 1.422 59.679 58.200 0.094 0.000 0.949 126 S CB -0.710 62.533 63.200 0.072 0.000 0.766 126 S HN 0.852 nan 8.310 nan 0.000 0.517 127 T N 0.084 114.669 114.554 0.052 0.000 3.077 127 T HA 0.092 4.426 4.350 -0.027 0.000 0.269 127 T C 1.478 176.168 174.700 -0.015 0.000 1.146 127 T CA 0.713 62.815 62.100 0.002 0.000 1.091 127 T CB -0.332 68.517 68.868 -0.030 0.000 0.892 127 T HN 0.410 nan 8.240 nan 0.000 0.533 128 L N 0.151 121.370 121.223 -0.007 0.000 2.416 128 L HA 0.282 4.606 4.340 -0.027 0.000 0.216 128 L C 1.188 178.065 176.870 0.012 0.000 1.098 128 L CA -0.300 54.525 54.840 -0.025 0.000 0.840 128 L CB -0.346 41.685 42.059 -0.046 0.000 0.981 128 L HN 0.268 nan 8.230 nan 0.000 0.462 129 N N -0.605 118.110 118.700 0.025 0.000 2.454 129 N HA -0.103 4.620 4.740 -0.027 0.000 0.254 129 N C 0.759 176.290 175.510 0.036 0.000 1.228 129 N CA 0.474 53.543 53.050 0.032 0.000 0.900 129 N CB 0.937 39.438 38.487 0.022 0.000 1.089 129 N HN -0.189 nan 8.380 nan 0.000 0.449 130 T N 2.067 116.657 114.554 0.061 0.000 3.069 130 T HA 0.134 4.468 4.350 -0.027 0.000 0.252 130 T C -0.147 174.616 174.700 0.105 0.000 1.053 130 T CA -0.277 61.874 62.100 0.085 0.000 0.964 130 T CB 0.090 69.039 68.868 0.136 0.000 1.005 130 T HN 0.230 nan 8.240 nan 0.000 0.532 131 V N 1.895 121.864 119.914 0.092 0.000 2.530 131 V HA 0.433 4.537 4.120 -0.027 0.000 0.282 131 V C 0.148 176.279 176.094 0.062 0.000 1.048 131 V CA -0.051 62.313 62.300 0.107 0.000 0.997 131 V CB 1.473 33.338 31.823 0.071 0.000 0.987 131 V HN 0.214 nan 8.190 nan 0.000 0.477 132 S N 6.227 121.962 115.700 0.059 0.000 2.536 132 S HA 0.636 5.090 4.470 -0.027 0.000 0.298 132 S C -2.711 171.901 174.600 0.020 0.000 1.083 132 S CA -1.105 57.112 58.200 0.028 0.000 0.995 132 S CB 2.258 65.468 63.200 0.016 0.000 1.058 132 S HN 0.607 nan 8.310 nan 0.000 0.488 133 P HA 0.375 nan 4.420 nan 0.000 0.227 133 P C -1.386 175.917 177.300 0.005 0.000 1.815 133 P CA -0.289 62.814 63.100 0.005 0.000 1.134 133 P CB 0.194 31.892 31.700 -0.002 0.000 1.795 134 Q N 1.381 121.184 119.800 0.006 0.000 2.340 134 Q HA 0.383 4.707 4.340 -0.027 0.000 0.276 134 Q C -1.264 174.739 176.000 0.005 0.000 1.048 134 Q CA -0.724 55.085 55.803 0.009 0.000 0.832 134 Q CB 1.703 30.445 28.738 0.007 0.000 1.373 134 Q HN 0.114 nan 8.270 nan 0.000 0.409 135 Q N 1.527 121.330 119.800 0.005 0.000 2.333 135 Q HA 0.549 4.873 4.340 -0.027 0.000 0.266 135 Q C -1.035 174.964 176.000 -0.002 0.000 1.053 135 Q CA -0.633 55.167 55.803 -0.004 0.000 0.890 135 Q CB 1.942 30.673 28.738 -0.013 0.000 1.337 135 Q HN 0.570 nan 8.270 nan 0.000 0.474 136 K N 0.471 120.865 120.400 -0.009 0.000 2.166 136 K HA 0.420 4.724 4.320 -0.027 0.000 0.245 136 K C 0.028 176.626 176.600 -0.003 0.000 0.967 136 K CA -0.524 55.760 56.287 -0.005 0.000 0.863 136 K CB 1.283 33.770 32.500 -0.021 0.000 1.107 136 K HN 0.711 nan 8.250 nan 0.000 0.436 137 T N -1.613 112.952 114.554 0.019 0.000 2.868 137 T HA 0.069 4.402 4.350 -0.027 0.000 0.292 137 T C 1.143 175.862 174.700 0.031 0.000 1.028 137 T CA -0.486 61.636 62.100 0.038 0.000 1.059 137 T CB 0.324 69.241 68.868 0.083 0.000 0.991 137 T HN 0.533 nan 8.240 nan 0.000 0.531 138 F N 1.332 121.214 119.950 -0.113 0.000 2.087 138 F HA -0.106 4.405 4.527 -0.028 0.000 0.299 138 F C 1.823 177.576 175.800 -0.078 0.000 1.100 138 F CA 1.806 59.715 58.000 -0.151 0.000 1.226 138 F CB -0.481 38.359 39.000 -0.268 0.000 0.983 138 F HN 0.747 nan 8.300 nan 0.000 0.479 139 F N 0.844 120.781 119.950 -0.023 0.000 2.134 139 F HA -0.223 4.288 4.527 -0.026 0.000 0.299 139 F C 2.200 177.976 175.800 -0.041 0.000 1.097 139 F CA 1.651 59.639 58.000 -0.020 0.000 1.264 139 F CB -0.411 38.617 39.000 0.048 0.000 1.001 139 F HN -0.096 nan 8.300 nan 0.000 0.479 140 D N 0.310 120.641 120.400 -0.115 0.000 2.149 140 D HA -0.209 4.414 4.640 -0.027 0.000 0.198 140 D C 1.666 177.826 176.300 -0.234 0.000 0.990 140 D CA 1.498 55.392 54.000 -0.178 0.000 0.839 140 D CB -0.549 40.228 40.800 -0.039 0.000 0.948 140 D HN 0.441 nan 8.370 nan 0.000 0.460 141 N N -0.659 117.890 118.700 -0.251 0.000 2.457 141 N HA 0.030 4.753 4.740 -0.027 0.000 0.180 141 N C 1.410 176.710 175.510 -0.351 0.000 1.050 141 N CA 0.625 53.511 53.050 -0.273 0.000 0.906 141 N CB 0.273 38.593 38.487 -0.278 0.000 0.968 141 N HN 0.077 nan 8.380 nan 0.000 0.445 142 A N 0.507 123.057 122.820 -0.449 0.000 2.063 142 A HA 0.083 4.387 4.320 -0.027 0.000 0.211 142 A C 1.908 179.335 177.584 -0.261 0.000 1.177 142 A CA 0.441 52.235 52.037 -0.404 0.000 0.759 142 A CB 0.026 18.745 19.000 -0.467 0.000 0.857 142 A HN 0.032 nan 8.150 nan 0.000 0.468 143 K N 0.185 120.374 120.400 -0.351 0.000 2.020 143 K HA -0.184 4.119 4.320 -0.027 0.000 0.212 143 K C 2.135 178.654 176.600 -0.134 0.000 1.050 143 K CA 1.658 57.742 56.287 -0.337 0.000 0.929 143 K CB -0.268 31.982 32.500 -0.418 0.000 0.714 143 K HN 0.427 nan 8.250 nan 0.000 0.443 144 A N -0.208 122.542 122.820 -0.117 0.000 1.968 144 A HA -0.070 4.234 4.320 -0.027 0.000 0.217 144 A C 2.080 179.642 177.584 -0.036 0.000 1.169 144 A CA 1.553 53.554 52.037 -0.059 0.000 0.638 144 A CB -0.324 18.640 19.000 -0.060 0.000 0.812 144 A HN 0.213 nan 8.150 nan 0.000 0.446 145 S N -0.608 115.060 115.700 -0.053 0.000 2.474 145 S HA 0.138 4.592 4.470 -0.027 0.000 0.235 145 S C 0.686 175.293 174.600 0.011 0.000 0.997 145 S CA 0.126 58.307 58.200 -0.031 0.000 0.949 145 S CB -0.449 62.714 63.200 -0.061 0.000 0.766 145 S HN 0.451 nan 8.310 nan 0.000 0.517 146 L N 1.440 122.682 121.223 0.032 0.000 2.418 146 L HA 0.175 4.499 4.340 -0.027 0.000 0.265 146 L C 1.117 178.052 176.870 0.108 0.000 1.143 146 L CA -0.658 54.247 54.840 0.108 0.000 0.809 146 L CB 0.507 42.670 42.059 0.174 0.000 1.124 146 L HN 0.003 nan 8.230 nan 0.000 0.456 147 D N 0.076 120.558 120.400 0.137 0.000 2.104 147 D HA -0.082 4.542 4.640 -0.027 0.000 0.194 147 D C 0.160 176.543 176.300 0.138 0.000 0.994 147 D CA 1.344 55.419 54.000 0.125 0.000 0.830 147 D CB 0.169 41.053 40.800 0.140 0.000 0.959 147 D HN 0.426 nan 8.370 nan 0.000 0.452 148 S N -0.200 115.612 115.700 0.188 0.000 2.542 148 S HA 0.449 4.903 4.470 -0.027 0.000 0.293 148 S C -2.612 172.127 174.600 0.233 0.000 1.089 148 S CA -1.220 57.091 58.200 0.184 0.000 0.961 148 S CB 2.862 66.172 63.200 0.184 0.000 1.062 148 S HN -0.011 nan 8.310 nan 0.000 0.483 149 P HA 0.274 nan 4.420 nan 0.000 0.214 149 P C -0.570 177.041 177.300 0.518 0.000 1.849 149 P CA -0.227 63.046 63.100 0.290 0.000 1.022 149 P CB -0.079 31.723 31.700 0.168 0.000 1.912 150 V N 1.064 121.276 119.914 0.496 0.000 3.074 150 V HA 0.866 4.970 4.120 -0.027 0.000 0.314 150 V C -0.867 175.430 176.094 0.339 0.000 1.117 150 V CA -1.363 61.150 62.300 0.355 0.000 1.014 150 V CB 2.126 34.017 31.823 0.113 0.000 1.057 150 V HN 0.176 nan 8.190 nan 0.000 0.438 151 F N 0.325 120.121 119.950 -0.257 0.000 2.611 151 F HA 0.972 5.483 4.527 -0.027 0.000 0.324 151 F C -0.051 175.489 175.800 -0.434 0.000 1.061 151 F CA -0.313 57.403 58.000 -0.474 0.000 0.954 151 F CB 1.751 40.161 39.000 -0.983 0.000 1.301 151 F HN 0.803 nan 8.300 nan 0.000 0.482 152 T N -0.307 113.988 114.554 -0.432 0.000 2.885 152 T HA 0.843 5.177 4.350 -0.027 0.000 0.285 152 T C -0.825 173.583 174.700 -0.486 0.000 1.019 152 T CA -0.673 61.073 62.100 -0.590 0.000 1.010 152 T CB 1.541 70.028 68.868 -0.635 0.000 1.022 152 T HN 1.174 nan 8.240 nan 0.000 0.466 153 A N 1.679 124.151 122.820 -0.579 0.000 2.330 153 A HA 0.667 4.970 4.320 -0.027 0.000 0.313 153 A C -0.582 176.637 177.584 -0.609 0.000 1.124 153 A CA -0.674 51.000 52.037 -0.605 0.000 0.774 153 A CB 1.170 20.001 19.000 -0.282 0.000 1.198 153 A HN 0.848 nan 8.150 nan 0.000 0.465 154 D N 3.335 123.388 120.400 -0.578 0.000 2.739 154 D HA 0.249 4.872 4.640 -0.027 0.000 0.335 154 D C -0.521 175.614 176.300 -0.275 0.000 1.216 154 D CA -0.150 53.675 54.000 -0.292 0.000 0.808 154 D CB -0.176 40.575 40.800 -0.083 0.000 1.121 154 D HN 0.461 nan 8.370 nan 0.000 0.499 155 L N 0.752 121.782 121.223 -0.322 0.000 2.461 155 L HA 0.456 4.780 4.340 -0.027 0.000 0.272 155 L C 1.349 178.136 176.870 -0.139 0.000 1.197 155 L CA -0.266 54.339 54.840 -0.391 0.000 0.836 155 L CB 0.892 42.635 42.059 -0.527 0.000 1.105 155 L HN 0.234 nan 8.230 nan 0.000 0.477 156 G N 1.105 109.877 108.800 -0.047 0.000 2.410 156 G HA2 0.337 4.280 3.960 -0.027 0.000 0.330 156 G HA3 0.337 4.280 3.960 -0.027 0.000 0.330 156 G C -1.581 173.423 174.900 0.173 0.000 1.142 156 G CA -0.339 44.820 45.100 0.097 0.000 0.902 156 G HN 0.506 nan 8.290 nan 0.000 0.491 157 Y N 1.760 122.029 120.300 -0.050 0.000 2.454 157 Y HA 0.346 4.882 4.550 -0.023 0.000 0.345 157 Y C 0.461 176.291 175.900 -0.117 0.000 0.970 157 Y CA -0.538 57.401 58.100 -0.269 0.000 1.204 157 Y CB -0.111 37.938 38.460 -0.684 0.000 1.122 157 Y HN 0.798 nan 8.280 nan 0.000 0.514 158 H N 2.361 121.106 119.070 -0.542 0.000 2.791 158 H HA -0.114 4.427 4.556 -0.025 0.000 0.302 158 H C -0.424 174.786 175.328 -0.196 0.000 1.198 158 H CA 0.426 56.203 56.048 -0.451 0.000 1.145 158 H CB -1.552 27.821 29.762 -0.648 0.000 1.385 158 H HN 0.839 nan 8.280 nan 0.000 0.409 163 G N -0.438 108.369 108.800 0.012 0.000 2.976 163 G HA2 0.740 4.683 3.960 -0.027 0.000 0.276 163 G HA3 0.740 4.683 3.960 -0.027 0.000 0.276 163 G C -1.600 173.245 174.900 -0.091 0.000 1.207 163 G CA -0.448 44.620 45.100 -0.053 0.000 0.803 163 G HN 0.651 nan 8.290 nan 0.000 0.572 164 T N -0.152 114.292 114.554 -0.185 0.000 2.916 164 T HA 0.529 4.863 4.350 -0.027 0.000 0.298 164 T C -1.840 172.644 174.700 -0.359 0.000 1.031 164 T CA -0.156 61.860 62.100 -0.140 0.000 0.993 164 T CB 1.686 70.536 68.868 -0.029 0.000 1.045 164 T HN 0.309 nan 8.240 nan 0.000 0.454 165 Y N 2.122 122.378 120.300 -0.074 0.000 2.342 165 Y HA 0.415 4.950 4.550 -0.025 0.000 0.338 165 Y C 0.611 176.486 175.900 -0.042 0.000 0.965 165 Y CA -0.724 57.311 58.100 -0.109 0.000 1.159 165 Y CB 0.909 39.341 38.460 -0.048 0.000 1.157 165 Y HN 0.585 nan 8.280 nan 0.000 0.486 166 N N 3.457 122.121 118.700 -0.059 0.000 2.399 166 N HA 0.501 5.225 4.740 -0.027 0.000 0.295 166 N C -1.686 173.755 175.510 -0.116 0.000 1.048 166 N CA -0.631 52.412 53.050 -0.011 0.000 0.886 166 N CB 1.308 39.552 38.487 -0.405 0.000 1.185 166 N HN 0.308 nan 8.380 nan 0.000 0.487 167 F N 0.991 121.145 119.950 0.340 0.000 2.427 167 F HA 0.522 5.033 4.527 -0.026 0.000 0.348 167 F C 1.266 177.342 175.800 0.459 0.000 1.125 167 F CA -0.166 58.067 58.000 0.389 0.000 0.989 167 F CB 1.772 41.008 39.000 0.393 0.000 1.165 167 F HN 0.733 nan 8.300 nan 0.000 0.442 168 G N 2.991 112.117 108.800 0.544 0.000 2.307 168 G HA2 -0.224 3.720 3.960 -0.027 0.000 0.210 168 G HA3 -0.224 3.720 3.960 -0.027 0.000 0.210 168 G C -0.271 174.914 174.900 0.476 0.000 1.005 168 G CA 0.040 45.431 45.100 0.486 0.000 0.634 168 G HN 0.763 nan 8.290 nan 0.000 0.496 169 F N -0.828 119.240 119.950 0.196 0.000 2.643 169 F HA 0.858 5.369 4.527 -0.027 0.000 0.314 169 F C -0.941 174.960 175.800 0.168 0.000 1.096 169 F CA -1.997 56.099 58.000 0.161 0.000 0.953 169 F CB 1.233 40.319 39.000 0.144 0.000 1.345 169 F HN -0.042 nan 8.300 nan 0.000 0.468 170 I N 2.168 122.765 120.570 0.046 0.000 2.354 170 I HA 0.191 4.345 4.170 -0.027 0.000 0.286 170 I C -0.529 175.662 176.117 0.122 0.000 1.007 170 I CA -0.262 61.051 61.300 0.023 0.000 1.167 170 I CB 0.993 39.090 38.000 0.161 0.000 1.320 170 I HN 0.523 nan 8.210 nan 0.000 0.458 171 D N 4.765 125.185 120.400 0.033 0.000 2.383 171 D HA -0.047 4.576 4.640 -0.027 0.000 0.275 171 D C 1.322 177.646 176.300 0.040 0.000 1.344 171 D CA 0.279 54.344 54.000 0.108 0.000 0.984 171 D CB 0.707 41.551 40.800 0.075 0.000 1.104 171 D HN 0.623 nan 8.370 nan 0.000 0.524 172 T N -0.163 114.417 114.554 0.044 0.000 3.400 172 T HA -0.020 4.314 4.350 -0.027 0.000 0.254 172 T C 1.182 175.635 174.700 -0.412 0.000 1.153 172 T CA 0.249 62.245 62.100 -0.173 0.000 1.012 172 T CB 0.016 68.850 68.868 -0.056 0.000 0.994 172 T HN 0.149 nan 8.240 nan 0.000 0.555 173 T N 0.000 114.384 114.554 -0.284 0.000 3.040 173 T HA 0.563 4.897 4.350 -0.027 0.000 0.266 173 T C 1.804 176.357 174.700 -0.245 0.000 1.005 173 T CA 0.249 62.212 62.100 -0.228 0.000 0.906 173 T CB 0.205 69.023 68.868 -0.082 0.000 1.082 173 T HN 0.540 nan 8.240 nan 0.000 0.531 174 A N 0.636 123.256 122.820 -0.333 0.000 2.167 174 A HA 0.461 4.765 4.320 -0.027 0.000 0.208 174 A C 0.444 177.877 177.584 -0.252 0.000 1.198 174 A CA -0.001 51.896 52.037 -0.232 0.000 0.863 174 A CB 0.039 18.931 19.000 -0.180 0.000 0.904 174 A HN 0.565 nan 8.150 nan 0.000 0.484 175 Y N -2.355 117.639 120.300 -0.509 0.000 2.659 175 Y HA 0.788 5.321 4.550 -0.029 0.000 0.333 175 Y C -0.399 175.371 175.900 -0.217 0.000 1.064 175 Y CA -1.403 56.479 58.100 -0.364 0.000 1.141 175 Y CB 0.380 38.542 38.460 -0.498 0.000 1.316 175 Y HN -0.180 nan 8.280 nan 0.000 0.509 176 T N 1.660 116.197 114.554 -0.029 0.000 2.823 176 T HA 0.586 4.920 4.350 -0.027 0.000 0.279 176 T C 0.497 175.216 174.700 0.032 0.000 0.998 176 T CA 0.161 62.215 62.100 -0.076 0.000 0.994 176 T CB 0.815 69.656 68.868 -0.045 0.000 0.960 176 T HN 1.435 nan 8.240 nan 0.000 0.448 177 G N 3.256 112.042 108.800 -0.023 0.000 2.514 177 G HA2 -0.210 3.733 3.960 -0.027 0.000 0.265 177 G HA3 -0.210 3.733 3.960 -0.027 0.000 0.265 177 G C 0.000 174.979 174.900 0.132 0.000 1.150 177 G CA -0.099 45.018 45.100 0.028 0.000 0.959 177 G HN 0.881 nan 8.290 nan 0.000 0.556 178 S N -0.140 115.622 115.700 0.104 0.000 2.537 178 S HA 0.690 5.144 4.470 -0.027 0.000 0.301 178 S C 0.342 174.946 174.600 0.006 0.000 1.092 178 S CA -0.462 57.795 58.200 0.094 0.000 1.048 178 S CB 1.119 64.343 63.200 0.040 0.000 1.053 178 S HN 0.620 nan 8.310 nan 0.000 0.501 179 I N 2.621 123.139 120.570 -0.086 0.000 2.352 179 I HA 0.207 4.360 4.170 -0.027 0.000 0.290 179 I C 0.075 176.027 176.117 -0.275 0.000 1.036 179 I CA -0.124 60.981 61.300 -0.326 0.000 1.336 179 I CB 1.101 38.773 38.000 -0.548 0.000 1.407 179 I HN 0.413 nan 8.210 nan 0.000 0.497 180 T N 6.053 120.440 114.554 -0.277 0.000 2.832 180 T HA 0.346 4.680 4.350 -0.027 0.000 0.313 180 T C -0.445 174.127 174.700 -0.212 0.000 1.035 180 T CA -0.312 61.702 62.100 -0.143 0.000 0.950 180 T CB -0.209 68.620 68.868 -0.065 0.000 0.984 180 T HN 0.151 nan 8.240 nan 0.000 0.486 181 Y N 1.939 122.224 120.300 -0.026 0.000 2.319 181 Y HA 0.480 5.015 4.550 -0.025 0.000 0.328 181 Y C 1.165 177.074 175.900 0.015 0.000 1.133 181 Y CA -0.194 57.882 58.100 -0.040 0.000 1.265 181 Y CB 1.231 39.666 38.460 -0.041 0.000 1.218 181 Y HN 0.449 nan 8.280 nan 0.000 0.508 182 T N 2.059 116.710 114.554 0.162 0.000 2.900 182 T HA 0.761 5.095 4.350 -0.027 0.000 0.295 182 T C -0.038 174.784 174.700 0.204 0.000 1.044 182 T CA -0.563 61.649 62.100 0.186 0.000 0.995 182 T CB 0.673 69.679 68.868 0.230 0.000 1.072 182 T HN 0.861 nan 8.240 nan 0.000 0.473 183 A N 2.332 125.274 122.820 0.204 0.000 2.250 183 A HA 0.607 4.911 4.320 -0.027 0.000 0.284 183 A C 0.508 178.236 177.584 0.240 0.000 1.269 183 A CA 0.266 52.415 52.037 0.187 0.000 0.834 183 A CB -0.447 18.642 19.000 0.148 0.000 1.146 183 A HN 1.475 nan 8.150 nan 0.000 0.509 184 S N -2.383 113.394 115.700 0.128 0.000 2.626 184 S HA 0.428 4.882 4.470 -0.027 0.000 0.275 184 S C -0.085 174.477 174.600 -0.064 0.000 1.175 184 S CA 0.267 58.486 58.200 0.032 0.000 0.982 184 S CB 1.022 64.263 63.200 0.069 0.000 1.093 184 S HN 1.633 nan 8.310 nan 0.000 0.472 185 T N 1.392 115.803 114.554 -0.237 0.000 3.145 185 T HA 0.318 4.652 4.350 -0.027 0.000 0.255 185 T C 1.182 175.664 174.700 -0.363 0.000 1.039 185 T CA -0.108 61.652 62.100 -0.566 0.000 0.928 185 T CB -0.009 68.395 68.868 -0.774 0.000 1.029 185 T HN 0.590 nan 8.240 nan 0.000 0.554 186 K N 1.287 121.584 120.400 -0.171 0.000 2.025 186 K HA 0.029 4.333 4.320 -0.027 0.000 0.207 186 K C 2.317 178.859 176.600 -0.098 0.000 1.049 186 K CA 1.195 57.416 56.287 -0.110 0.000 0.933 186 K CB 0.027 32.499 32.500 -0.047 0.000 0.714 186 K HN 0.389 nan 8.250 nan 0.000 0.438 187 Q N -1.197 118.568 119.800 -0.059 0.000 2.425 187 Q HA 0.076 4.400 4.340 -0.027 0.000 0.204 187 Q C 0.629 176.450 176.000 -0.298 0.000 0.933 187 Q CA 0.697 56.450 55.803 -0.082 0.000 0.939 187 Q CB 0.928 29.737 28.738 0.119 0.000 1.044 187 Q HN 0.593 nan 8.270 nan 0.000 0.513 188 G N 0.803 109.463 108.800 -0.234 0.000 2.141 188 G HA2 -0.259 3.685 3.960 -0.027 0.000 0.242 188 G HA3 -0.259 3.685 3.960 -0.027 0.000 0.242 188 G C -0.152 174.737 174.900 -0.019 0.000 0.982 188 G CA -0.258 44.732 45.100 -0.182 0.000 0.662 188 G HN 0.273 nan 8.290 nan 0.000 0.527 189 F N -1.277 118.818 119.950 0.242 0.000 2.403 189 F HA 0.585 5.096 4.527 -0.027 0.000 0.326 189 F C 0.820 176.855 175.800 0.392 0.000 1.081 189 F CA -1.374 56.819 58.000 0.321 0.000 1.041 189 F CB 0.748 39.917 39.000 0.283 0.000 1.234 189 F HN 0.043 nan 8.300 nan 0.000 0.503 190 W N 2.296 124.057 121.300 0.769 0.000 1.282 190 W HA 0.099 4.744 4.660 -0.026 0.000 0.527 190 W C 0.125 176.951 176.519 0.511 0.000 0.616 190 W CA 0.013 57.719 57.345 0.601 0.000 2.357 190 W CB -0.433 29.312 29.460 0.475 0.000 1.453 190 W HN 0.289 nan 8.180 nan 0.000 0.188 191 E N 3.590 124.152 120.200 0.604 0.000 2.134 191 E HA 0.194 4.527 4.350 -0.027 0.000 0.278 191 E C -0.272 176.599 176.600 0.451 0.000 0.959 191 E CA -0.706 55.981 56.400 0.479 0.000 0.783 191 E CB 0.900 30.820 29.700 0.368 0.000 1.095 191 E HN 0.333 nan 8.360 nan 0.000 0.399 192 W N 2.599 123.989 121.300 0.150 0.000 3.040 192 W HA 0.545 5.188 4.660 -0.029 0.000 0.344 192 W C -1.657 174.889 176.519 0.044 0.000 1.201 192 W CA -1.130 56.274 57.345 0.097 0.000 1.119 192 W CB 0.717 30.235 29.460 0.095 0.000 1.478 192 W HN 0.197 nan 8.180 nan 0.000 0.586 193 T N 2.281 116.777 114.554 -0.097 0.000 2.833 193 T HA 0.272 4.606 4.350 -0.027 0.000 0.297 193 T C -0.248 174.202 174.700 -0.417 0.000 1.015 193 T CA -0.138 61.771 62.100 -0.319 0.000 0.963 193 T CB 1.084 69.922 68.868 -0.049 0.000 0.955 193 T HN 0.509 nan 8.240 nan 0.000 0.449 194 S N 1.837 117.037 115.700 -0.833 0.000 2.601 194 S HA 0.295 4.748 4.470 -0.027 0.000 0.271 194 S C 1.490 176.076 174.600 -0.023 0.000 1.305 194 S CA -0.341 57.572 58.200 -0.477 0.000 1.022 194 S CB 0.615 63.515 63.200 -0.500 0.000 0.940 194 S HN 0.806 nan 8.310 nan 0.000 0.525 195 T N 0.753 115.412 114.554 0.176 0.000 3.086 195 T HA 0.568 4.902 4.350 -0.027 0.000 0.250 195 T C 0.915 175.777 174.700 0.269 0.000 1.074 195 T CA 0.278 62.506 62.100 0.213 0.000 0.988 195 T CB -0.295 68.715 68.868 0.236 0.000 0.988 195 T HN 1.268 nan 8.240 nan 0.000 0.530 196 G N 0.794 109.714 108.800 0.201 0.000 2.320 196 G HA2 0.386 4.330 3.960 -0.027 0.000 0.274 196 G HA3 0.386 4.330 3.960 -0.027 0.000 0.274 196 G C -1.798 172.900 174.900 -0.337 0.000 1.324 196 G CA -0.460 44.525 45.100 -0.192 0.000 0.957 196 G HN 0.853 nan 8.290 nan 0.000 0.481 197 Y N -2.242 117.452 120.300 -1.010 0.000 2.638 197 Y HA 0.918 5.451 4.550 -0.028 0.000 0.335 197 Y C -0.339 175.138 175.900 -0.704 0.000 1.155 197 Y CA -0.962 56.742 58.100 -0.660 0.000 1.046 197 Y CB 1.193 39.453 38.460 -0.334 0.000 1.303 197 Y HN 1.947 nan 8.280 nan 0.000 0.460 198 A N 1.136 123.700 122.820 -0.426 0.000 2.515 198 A HA 0.796 5.100 4.320 -0.027 0.000 0.298 198 A C -1.995 175.487 177.584 -0.170 0.000 1.059 198 A CA -0.867 51.007 52.037 -0.272 0.000 0.698 198 A CB 1.678 20.619 19.000 -0.098 0.000 1.289 198 A HN 0.887 nan 8.150 nan 0.000 0.404 199 V N 2.161 122.071 119.914 -0.006 0.000 2.417 199 V HA 0.644 4.747 4.120 -0.027 0.000 0.291 199 V C 1.260 177.348 176.094 -0.009 0.000 1.024 199 V CA 0.580 62.927 62.300 0.078 0.000 0.861 199 V CB 0.265 32.176 31.823 0.146 0.000 0.985 199 V HN 2.201 nan 8.190 nan 0.000 0.436 200 G N 5.128 113.923 108.800 -0.008 0.000 2.652 200 G HA2 -0.310 3.634 3.960 -0.027 0.000 0.318 200 G HA3 -0.310 3.634 3.960 -0.027 0.000 0.318 200 G C 0.882 175.752 174.900 -0.051 0.000 1.295 200 G CA 0.535 45.609 45.100 -0.042 0.000 0.999 200 G HN 0.818 nan 8.290 nan 0.000 0.548 201 S N 1.927 117.596 115.700 -0.052 0.000 2.743 201 S HA 0.394 4.847 4.470 -0.027 0.000 0.230 201 S C 1.702 176.274 174.600 -0.046 0.000 0.950 201 S CA 0.997 59.167 58.200 -0.049 0.000 0.976 201 S CB -0.159 63.014 63.200 -0.045 0.000 0.779 201 S HN 1.063 nan 8.310 nan 0.000 0.487 202 G N 1.294 110.065 108.800 -0.048 0.000 2.830 202 G HA2 0.290 4.234 3.960 -0.027 0.000 0.172 202 G HA3 0.290 4.234 3.960 -0.027 0.000 0.172 202 G C 0.062 174.932 174.900 -0.050 0.000 1.782 202 G CA 0.324 45.395 45.100 -0.049 0.000 0.900 202 G HN 0.436 nan 8.290 nan 0.000 0.389 203 F N -0.954 118.876 119.950 -0.199 0.000 2.979 203 F HA 0.677 5.188 4.527 -0.027 0.000 0.370 203 F C -0.801 174.821 175.800 -0.297 0.000 1.320 203 F CA -0.946 56.892 58.000 -0.269 0.000 1.095 203 F CB 1.718 40.598 39.000 -0.199 0.000 1.553 203 F HN 0.230 nan 8.300 nan 0.000 0.493 204 S N 1.056 116.630 115.700 -0.210 0.000 2.736 204 S HA 0.550 5.004 4.470 -0.027 0.000 0.285 204 S C -1.196 173.374 174.600 -0.050 0.000 1.163 204 S CA -0.572 57.623 58.200 -0.008 0.000 1.025 204 S CB 1.280 64.559 63.200 0.132 0.000 1.030 204 S HN 0.719 nan 8.310 nan 0.000 0.486 205 T N 1.840 116.376 114.554 -0.029 0.000 3.933 205 T HA 0.265 4.599 4.350 -0.027 0.000 0.379 205 T C -1.120 173.602 174.700 0.037 0.000 1.232 205 T CA -0.461 61.647 62.100 0.014 0.000 1.122 205 T CB 0.671 69.558 68.868 0.032 0.000 1.239 205 T HN 0.392 nan 8.240 nan 0.000 0.475 206 S N 5.203 120.920 115.700 0.029 0.000 2.481 206 S HA 0.374 4.828 4.470 -0.027 0.000 0.282 206 S C 0.539 175.133 174.600 -0.010 0.000 1.243 206 S CA -0.277 57.927 58.200 0.007 0.000 1.078 206 S CB -0.411 62.791 63.200 0.004 0.000 0.916 206 S HN 0.547 nan 8.310 nan 0.000 0.495 212 G N 1.721 110.412 108.800 -0.182 0.000 2.684 212 G HA2 0.631 4.575 3.960 -0.027 0.000 0.290 212 G HA3 0.631 4.575 3.960 -0.027 0.000 0.290 212 G C -0.608 174.370 174.900 0.129 0.000 1.425 212 G CA -0.839 44.300 45.100 0.064 0.000 0.822 212 G HN 0.527 nan 8.290 nan 0.000 0.482 213 I N -1.245 119.482 120.570 0.262 0.000 2.437 213 I HA 0.766 4.920 4.170 -0.027 0.000 0.298 213 I C 0.530 176.953 176.117 0.510 0.000 0.984 213 I CA -1.101 60.409 61.300 0.350 0.000 1.214 213 I CB 2.026 40.059 38.000 0.055 0.000 1.365 213 I HN 0.571 nan 8.210 nan 0.000 0.469 214 A N 3.893 127.057 122.820 0.573 0.000 2.444 214 A HA 0.259 4.563 4.320 -0.027 0.000 0.273 214 A C -0.417 177.448 177.584 0.469 0.000 1.136 214 A CA 0.113 52.434 52.037 0.474 0.000 0.799 214 A CB -0.179 18.980 19.000 0.264 0.000 1.081 214 A HN 0.769 nan 8.150 nan 0.000 0.509 215 D N 2.535 123.168 120.400 0.389 0.000 2.330 215 D HA 0.182 4.806 4.640 -0.027 0.000 0.249 215 D C 1.288 177.759 176.300 0.286 0.000 1.306 215 D CA 0.316 54.510 54.000 0.323 0.000 0.956 215 D CB 0.760 41.710 40.800 0.251 0.000 1.261 215 D HN 0.497 nan 8.370 nan 0.000 0.544 216 T N -0.575 114.138 114.554 0.264 0.000 3.025 216 T HA -0.017 4.317 4.350 -0.027 0.000 0.270 216 T C 1.647 176.491 174.700 0.241 0.000 1.126 216 T CA 0.922 63.164 62.100 0.237 0.000 1.105 216 T CB 0.052 69.052 68.868 0.221 0.000 0.884 216 T HN 0.291 nan 8.240 nan 0.000 0.522 217 G N 0.262 109.199 108.800 0.229 0.000 2.939 217 G HA2 0.231 4.174 3.960 -0.027 0.000 0.210 217 G HA3 0.231 4.174 3.960 -0.027 0.000 0.210 217 G C 0.378 175.396 174.900 0.197 0.000 1.160 217 G CA -0.114 45.108 45.100 0.203 0.000 0.770 217 G HN 0.511 nan 8.290 nan 0.000 0.543 218 T N 0.590 115.276 114.554 0.219 0.000 2.794 218 T HA 0.371 4.704 4.350 -0.027 0.000 0.280 218 T C 1.408 176.254 174.700 0.244 0.000 0.987 218 T CA -0.331 61.902 62.100 0.221 0.000 0.993 218 T CB 1.895 70.902 68.868 0.231 0.000 0.939 218 T HN -0.014 nan 8.240 nan 0.000 0.449 219 T N 3.189 117.877 114.554 0.224 0.000 2.674 219 T HA 0.047 4.380 4.350 -0.027 0.000 0.265 219 T C 1.041 175.829 174.700 0.146 0.000 1.039 219 T CA 1.042 63.272 62.100 0.216 0.000 1.150 219 T CB -0.132 68.830 68.868 0.158 0.000 0.864 219 T HN 0.331 nan 8.240 nan 0.000 0.427 220 L N 0.416 121.673 121.223 0.057 0.000 2.472 220 L HA 0.548 4.872 4.340 -0.027 0.000 0.256 220 L C -0.399 176.332 176.870 -0.232 0.000 1.111 220 L CA -1.189 53.508 54.840 -0.238 0.000 0.800 220 L CB 0.601 42.351 42.059 -0.514 0.000 1.286 220 L HN 0.140 nan 8.230 nan 0.000 0.479 221 L N 0.744 121.696 121.223 -0.451 0.000 2.265 221 L HA 0.353 4.676 4.340 -0.027 0.000 0.289 221 L C -1.329 175.146 176.870 -0.658 0.000 1.033 221 L CA 0.117 54.680 54.840 -0.462 0.000 0.814 221 L CB 0.377 42.155 42.059 -0.468 0.000 1.203 221 L HN 0.180 nan 8.230 nan 0.000 0.423 222 Y N 6.043 126.149 120.300 -0.323 0.000 2.356 222 Y HA 0.637 5.171 4.550 -0.026 0.000 0.334 222 Y C -0.424 175.290 175.900 -0.310 0.000 0.958 222 Y CA -0.462 57.491 58.100 -0.245 0.000 1.196 222 Y CB 1.342 39.720 38.460 -0.137 0.000 1.137 222 Y HN 0.463 nan 8.280 nan 0.000 0.485 223 L N 5.757 126.868 121.223 -0.187 0.000 2.303 223 L HA 0.706 5.030 4.340 -0.027 0.000 0.256 223 L C -2.485 174.310 176.870 -0.125 0.000 1.034 223 L CA -2.868 51.833 54.840 -0.233 0.000 0.832 223 L CB 2.268 44.089 42.059 -0.396 0.000 1.403 223 L HN 0.295 nan 8.230 nan 0.000 0.419 224 P HA 0.318 nan 4.420 nan 0.000 0.278 224 P C -0.266 177.005 177.300 -0.049 0.000 1.266 224 P CA -0.387 62.680 63.100 -0.055 0.000 0.807 224 P CB 0.622 32.298 31.700 -0.041 0.000 1.094 225 A N 0.482 123.303 122.820 0.002 0.000 1.908 225 A HA -0.191 4.113 4.320 -0.027 0.000 0.218 225 A C 1.991 179.591 177.584 0.027 0.000 1.181 225 A CA 2.787 54.849 52.037 0.042 0.000 0.627 225 A CB -2.314 16.720 19.000 0.056 0.000 0.818 225 A HN 0.678 nan 8.150 nan 0.000 0.445 226 T N -1.896 112.661 114.554 0.004 0.000 2.652 226 T HA -0.175 4.158 4.350 -0.027 0.000 0.267 226 T C 1.699 176.370 174.700 -0.048 0.000 1.039 226 T CA 1.874 63.977 62.100 0.004 0.000 1.153 226 T CB -1.083 67.794 68.868 0.015 0.000 0.863 226 T HN 0.129 nan 8.240 nan 0.000 0.428 227 V N 1.350 121.173 119.914 -0.152 0.000 2.343 227 V HA -0.090 4.013 4.120 -0.027 0.000 0.247 227 V C 2.940 178.868 176.094 -0.277 0.000 1.051 227 V CA 1.401 63.475 62.300 -0.376 0.000 1.036 227 V CB -0.683 30.820 31.823 -0.532 0.000 0.654 227 V HN 0.424 nan 8.190 nan 0.000 0.451 228 V N -0.742 119.051 119.914 -0.202 0.000 2.719 228 V HA -0.147 3.957 4.120 -0.027 0.000 0.252 228 V C 2.561 178.574 176.094 -0.135 0.000 1.065 228 V CA 1.775 63.955 62.300 -0.200 0.000 1.086 228 V CB -0.139 31.612 31.823 -0.120 0.000 0.700 228 V HN 0.571 nan 8.190 nan 0.000 0.467 229 S N 0.503 116.185 115.700 -0.029 0.000 2.356 229 S HA -0.188 4.266 4.470 -0.027 0.000 0.223 229 S C 2.186 176.795 174.600 0.016 0.000 1.032 229 S CA 1.700 59.925 58.200 0.042 0.000 1.005 229 S CB -0.270 62.991 63.200 0.102 0.000 0.867 229 S HN 0.615 nan 8.310 nan 0.000 0.449 230 A N -0.237 122.589 122.820 0.010 0.000 1.972 230 A HA -0.039 4.265 4.320 -0.027 0.000 0.219 230 A C 1.963 179.547 177.584 -0.000 0.000 1.169 230 A CA 1.566 53.627 52.037 0.039 0.000 0.635 230 A CB -1.027 18.044 19.000 0.118 0.000 0.810 230 A HN 0.762 nan 8.150 nan 0.000 0.446 231 Y N -1.282 118.904 120.300 -0.191 0.000 2.089 231 Y HA -0.241 4.291 4.550 -0.030 0.000 0.282 231 Y C 2.087 177.745 175.900 -0.403 0.000 1.139 231 Y CA 2.062 59.951 58.100 -0.352 0.000 1.123 231 Y CB -0.390 37.678 38.460 -0.654 0.000 0.980 231 Y HN 0.420 nan 8.280 nan 0.000 0.493 232 W N -0.283 120.885 121.300 -0.221 0.000 2.800 232 W HA 0.069 4.715 4.660 -0.023 0.000 0.249 232 W C 2.365 178.764 176.519 -0.200 0.000 1.294 232 W CA 0.591 57.758 57.345 -0.296 0.000 1.402 232 W CB -0.168 29.011 29.460 -0.468 0.000 1.126 232 W HN 0.164 nan 8.180 nan 0.000 0.652 233 A N -0.296 122.541 122.820 0.028 0.000 2.121 233 A HA -0.174 4.129 4.320 -0.027 0.000 0.218 233 A C 1.842 179.403 177.584 -0.039 0.000 1.154 233 A CA 1.032 53.085 52.037 0.027 0.000 0.679 233 A CB -0.244 18.770 19.000 0.025 0.000 0.795 233 A HN 0.197 nan 8.150 nan 0.000 0.458 234 Q N -0.536 119.170 119.800 -0.157 0.000 2.360 234 Q HA 0.155 4.478 4.340 -0.027 0.000 0.202 234 Q C -0.422 175.474 176.000 -0.173 0.000 0.915 234 Q CA 0.327 56.018 55.803 -0.186 0.000 0.943 234 Q CB 0.304 28.874 28.738 -0.281 0.000 1.064 234 Q HN 0.367 nan 8.270 nan 0.000 0.511 235 V N 2.437 122.288 119.914 -0.104 0.000 2.313 235 V HA 0.160 4.263 4.120 -0.027 0.000 0.278 235 V C 0.079 176.225 176.094 0.086 0.000 1.017 235 V CA -0.809 61.486 62.300 -0.009 0.000 0.823 235 V CB 1.356 33.226 31.823 0.079 0.000 1.010 235 V HN 0.158 nan 8.190 nan 0.000 0.443 236 S N 3.105 118.843 115.700 0.064 0.000 2.546 236 S HA 0.467 4.920 4.470 -0.027 0.000 0.290 236 S C 0.739 175.409 174.600 0.116 0.000 1.262 236 S CA 0.254 58.500 58.200 0.077 0.000 1.083 236 S CB 0.474 63.708 63.200 0.057 0.000 0.859 236 S HN 2.119 nan 8.310 nan 0.000 0.495 237 G N 2.458 111.324 108.800 0.110 0.000 2.860 237 G HA2 0.184 4.128 3.960 -0.027 0.000 0.547 237 G HA3 0.184 4.128 3.960 -0.027 0.000 0.547 237 G C -0.709 174.272 174.900 0.134 0.000 1.103 237 G CA -0.516 44.652 45.100 0.112 0.000 1.126 237 G HN 1.399 nan 8.290 nan 0.000 0.490 238 K N -1.330 119.115 120.400 0.074 0.000 2.991 238 K HA 0.544 4.848 4.320 -0.027 0.000 0.309 238 K C -0.793 175.701 176.600 -0.176 0.000 1.122 238 K CA -0.709 55.590 56.287 0.020 0.000 0.879 238 K CB 0.154 32.646 32.500 -0.013 0.000 1.418 238 K HN 0.806 nan 8.250 nan 0.000 0.369 239 S N 0.748 116.196 115.700 -0.421 0.000 2.499 239 S HA 0.395 4.849 4.470 -0.027 0.000 0.275 239 S C -0.725 173.685 174.600 -0.316 0.000 1.257 239 S CA -0.359 57.425 58.200 -0.692 0.000 1.050 239 S CB 0.720 63.378 63.200 -0.904 0.000 0.937 239 S HN 0.461 nan 8.310 nan 0.000 0.490 240 S N 2.883 118.439 115.700 -0.241 0.000 2.454 240 S HA 0.317 4.770 4.470 -0.027 0.000 0.306 240 S C 1.123 175.666 174.600 -0.094 0.000 1.100 240 S CA -0.824 57.301 58.200 -0.124 0.000 1.087 240 S CB 1.535 64.688 63.200 -0.077 0.000 1.019 240 S HN 0.798 nan 8.310 nan 0.000 0.480 241 S N 2.534 118.192 115.700 -0.070 0.000 2.356 241 S HA -0.100 4.354 4.470 -0.027 0.000 0.223 241 S C 2.079 176.658 174.600 -0.034 0.000 1.032 241 S CA 1.289 59.460 58.200 -0.049 0.000 1.005 241 S CB -0.345 62.831 63.200 -0.039 0.000 0.867 241 S HN 0.623 nan 8.310 nan 0.000 0.449 242 S N 0.729 116.410 115.700 -0.031 0.000 2.329 242 S HA -0.036 4.418 4.470 -0.027 0.000 0.215 242 S C 2.023 176.611 174.600 -0.019 0.000 1.031 242 S CA 1.205 59.391 58.200 -0.024 0.000 0.985 242 S CB -0.412 62.775 63.200 -0.023 0.000 0.917 242 S HN 0.316 nan 8.310 nan 0.000 0.441 243 V N 0.570 120.476 119.914 -0.013 0.000 2.427 243 V HA 0.105 4.208 4.120 -0.027 0.000 0.248 243 V C 1.497 177.607 176.094 0.027 0.000 1.051 243 V CA 1.046 63.347 62.300 0.003 0.000 1.048 243 V CB -1.363 30.480 31.823 0.034 0.000 0.666 243 V HN 0.760 nan 8.190 nan 0.000 0.456 244 G N -0.451 108.363 108.800 0.024 0.000 2.520 244 G HA2 0.361 4.304 3.960 -0.027 0.000 0.264 244 G HA3 0.361 4.304 3.960 -0.027 0.000 0.264 244 G C 0.158 175.114 174.900 0.092 0.000 1.140 244 G CA -0.161 44.958 45.100 0.031 0.000 1.012 244 G HN 1.504 nan 8.290 nan 0.000 0.511 245 G N -1.324 107.491 108.800 0.025 0.000 2.350 245 G HA2 0.506 4.450 3.960 -0.027 0.000 0.305 245 G HA3 0.506 4.450 3.960 -0.027 0.000 0.305 245 G C -0.575 174.211 174.900 -0.191 0.000 1.479 245 G CA -0.638 44.465 45.100 0.005 0.000 0.949 245 G HN 0.908 nan 8.290 nan 0.000 0.651 246 Y N 0.085 120.195 120.300 -0.317 0.000 2.632 246 Y HA 0.335 4.870 4.550 -0.025 0.000 0.329 246 Y C 1.454 176.990 175.900 -0.606 0.000 1.174 246 Y CA 0.741 58.502 58.100 -0.564 0.000 1.469 246 Y CB 0.818 38.641 38.460 -1.062 0.000 1.242 246 Y HN 0.624 nan 8.280 nan 0.000 0.540 247 V N 2.570 122.324 119.914 -0.267 0.000 3.019 247 V HA 0.836 4.940 4.120 -0.027 0.000 0.317 247 V C -0.742 175.305 176.094 -0.080 0.000 1.094 247 V CA -1.257 60.935 62.300 -0.180 0.000 1.000 247 V CB 1.949 33.726 31.823 -0.077 0.000 1.060 247 V HN 0.575 nan 8.190 nan 0.000 0.443 248 F N -0.338 119.518 119.950 -0.156 0.000 2.692 248 F HA 1.044 5.556 4.527 -0.025 0.000 0.320 248 F C -3.225 172.594 175.800 0.031 0.000 1.123 248 F CA -3.135 54.840 58.000 -0.042 0.000 0.961 248 F CB 0.968 39.992 39.000 0.042 0.000 1.383 248 F HN 0.347 nan 8.300 nan 0.000 0.483 249 P HA 0.277 nan 4.420 nan 0.000 0.285 249 P C -0.091 177.247 177.300 0.064 0.000 1.259 249 P CA -0.414 62.712 63.100 0.043 0.000 0.794 249 P CB 1.309 33.070 31.700 0.102 0.000 0.940 250 c N 0.987 119.541 118.600 -0.076 0.000 2.419 250 c HA -0.097 4.456 4.570 -0.027 0.000 0.283 250 c C 2.413 176.590 174.090 0.145 0.000 1.373 250 c CA 1.732 58.038 56.329 -0.038 0.000 1.781 250 c CB -1.714 40.764 42.510 -0.052 0.000 1.886 250 c HN 0.670 nan 8.230 nan 0.000 0.520 251 S N 0.304 116.080 115.700 0.126 0.000 2.607 251 S HA 0.338 4.791 4.470 -0.027 0.000 0.224 251 S C 0.605 175.303 174.600 0.163 0.000 0.969 251 S CA 0.522 58.797 58.200 0.124 0.000 0.927 251 S CB -0.191 63.060 63.200 0.085 0.000 0.772 251 S HN 0.552 nan 8.310 nan 0.000 0.533 252 A N 0.726 123.701 122.820 0.259 0.000 2.298 252 A HA 0.755 5.059 4.320 -0.027 0.000 0.302 252 A C -0.016 177.688 177.584 0.200 0.000 1.177 252 A CA -0.624 51.561 52.037 0.247 0.000 0.912 252 A CB 0.602 19.816 19.000 0.357 0.000 1.331 252 A HN 0.350 nan 8.150 nan 0.000 0.504 253 T N 1.013 115.626 114.554 0.098 0.000 2.841 253 T HA 0.470 4.804 4.350 -0.027 0.000 0.285 253 T C -1.093 173.570 174.700 -0.061 0.000 0.991 253 T CA -0.296 61.825 62.100 0.035 0.000 0.966 253 T CB 0.837 69.717 68.868 0.021 0.000 0.962 253 T HN 0.291 nan 8.240 nan 0.000 0.438 254 L N 6.018 127.202 121.223 -0.066 0.000 2.261 254 L HA 0.431 4.755 4.340 -0.027 0.000 0.289 254 L C -2.115 174.702 176.870 -0.089 0.000 1.059 254 L CA -2.522 52.242 54.840 -0.126 0.000 0.816 254 L CB 0.159 42.180 42.059 -0.063 0.000 1.191 254 L HN 0.398 nan 8.230 nan 0.000 0.431 255 P HA 0.324 nan 4.420 nan 0.000 0.286 255 P C -0.340 176.981 177.300 0.034 0.000 1.261 255 P CA -0.689 62.345 63.100 -0.110 0.000 0.821 255 P CB 0.993 32.580 31.700 -0.188 0.000 1.013 256 S N 2.091 117.809 115.700 0.031 0.000 2.580 256 S HA 0.256 4.709 4.470 -0.027 0.000 0.261 256 S C -0.446 174.277 174.600 0.205 0.000 1.366 256 S CA -0.056 58.181 58.200 0.061 0.000 0.996 256 S CB -0.187 62.993 63.200 -0.034 0.000 0.902 256 S HN 0.370 nan 8.310 nan 0.000 0.566 257 F N 0.075 120.020 119.950 -0.008 0.000 2.540 257 F HA 0.542 5.054 4.527 -0.026 0.000 0.317 257 F C -0.324 175.508 175.800 0.053 0.000 1.104 257 F CA -0.316 57.694 58.000 0.018 0.000 0.913 257 F CB 2.192 41.116 39.000 -0.126 0.000 1.170 257 F HN 0.699 nan 8.300 nan 0.000 0.450 258 T N 6.830 121.017 114.554 -0.612 0.000 2.807 258 T HA 0.584 4.917 4.350 -0.027 0.000 0.279 258 T C -1.206 173.351 174.700 -0.238 0.000 0.993 258 T CA -0.269 61.642 62.100 -0.315 0.000 0.970 258 T CB 0.736 69.493 68.868 -0.184 0.000 0.950 258 T HN 0.400 nan 8.240 nan 0.000 0.441 259 F N -0.149 119.800 119.950 -0.002 0.000 2.551 259 F HA 0.838 5.352 4.527 -0.021 0.000 0.316 259 F C 0.201 176.123 175.800 0.203 0.000 1.089 259 F CA -1.520 56.582 58.000 0.170 0.000 0.915 259 F CB 0.978 40.212 39.000 0.389 0.000 1.186 259 F HN 0.611 nan 8.300 nan 0.000 0.456 260 G N 1.738 110.838 108.800 0.500 0.000 2.339 260 G HA2 0.509 4.452 3.960 -0.027 0.000 0.287 260 G HA3 0.509 4.452 3.960 -0.027 0.000 0.287 260 G C -1.427 173.645 174.900 0.287 0.000 1.163 260 G CA -0.661 44.649 45.100 0.350 0.000 0.872 260 G HN 0.682 nan 8.290 nan 0.000 0.464 261 V N 3.854 123.805 119.914 0.062 0.000 2.304 261 V HA 0.553 4.656 4.120 -0.027 0.000 0.278 261 V C 1.311 177.437 176.094 0.052 0.000 1.018 261 V CA 0.452 62.790 62.300 0.063 0.000 0.814 261 V CB 0.154 31.840 31.823 -0.228 0.000 1.021 261 V HN 1.364 nan 8.190 nan 0.000 0.440 262 G N 5.318 114.193 108.800 0.125 0.000 2.699 262 G HA2 -0.371 3.572 3.960 -0.027 0.000 0.347 262 G HA3 -0.371 3.572 3.960 -0.027 0.000 0.347 262 G C 1.299 176.202 174.900 0.004 0.000 1.225 262 G CA 1.116 46.262 45.100 0.077 0.000 0.973 262 G HN 0.695 nan 8.290 nan 0.000 0.551 263 S N 1.223 116.904 115.700 -0.032 0.000 2.496 263 S HA 0.502 4.956 4.470 -0.027 0.000 0.224 263 S C 1.237 175.750 174.600 -0.146 0.000 0.996 263 S CA 1.097 59.244 58.200 -0.089 0.000 0.927 263 S CB -0.028 63.134 63.200 -0.063 0.000 0.774 263 S HN 1.247 nan 8.310 nan 0.000 0.524 264 A N 1.575 124.320 122.820 -0.124 0.000 2.242 264 A HA 0.771 5.075 4.320 -0.027 0.000 0.304 264 A C 0.161 177.616 177.584 -0.215 0.000 1.100 264 A CA -0.567 51.375 52.037 -0.159 0.000 0.860 264 A CB 0.657 19.583 19.000 -0.124 0.000 1.168 264 A HN 0.332 nan 8.150 nan 0.000 0.503 265 R N -0.081 120.271 120.500 -0.246 0.000 2.564 265 R HA 0.462 4.785 4.340 -0.027 0.000 0.284 265 R C -1.584 174.502 176.300 -0.357 0.000 1.031 265 R CA -0.514 55.410 56.100 -0.293 0.000 0.904 265 R CB 1.772 31.906 30.300 -0.277 0.000 1.199 265 R HN 0.595 nan 8.270 nan 0.000 0.443 266 I N 3.736 123.953 120.570 -0.589 0.000 2.382 266 I HA 0.257 4.411 4.170 -0.027 0.000 0.285 266 I C 0.117 175.940 176.117 -0.490 0.000 1.007 266 I CA -0.911 60.008 61.300 -0.635 0.000 1.142 266 I CB 1.602 38.988 38.000 -1.023 0.000 1.289 266 I HN 0.286 nan 8.210 nan 0.000 0.453 267 V N 7.227 126.980 119.914 -0.269 0.000 2.470 267 V HA 0.195 4.299 4.120 -0.027 0.000 0.276 267 V C 0.575 176.578 176.094 -0.151 0.000 1.040 267 V CA -0.288 61.907 62.300 -0.176 0.000 1.008 267 V CB 0.906 32.631 31.823 -0.163 0.000 0.990 267 V HN 0.438 nan 8.190 nan 0.000 0.477 268 I N 8.523 129.068 120.570 -0.041 0.000 2.396 268 I HA 0.278 4.432 4.170 -0.027 0.000 0.289 268 I C -2.193 173.744 176.117 -0.300 0.000 1.056 268 I CA -1.506 59.699 61.300 -0.159 0.000 1.365 268 I CB 0.660 38.721 38.000 0.103 0.000 1.407 268 I HN 0.456 nan 8.210 nan 0.000 0.509 269 P HA 0.199 nan 4.420 nan 0.000 0.278 269 P C 0.885 178.036 177.300 -0.249 0.000 1.258 269 P CA -0.513 62.328 63.100 -0.430 0.000 0.811 269 P CB 0.912 32.320 31.700 -0.488 0.000 1.063 270 G N -0.044 108.701 108.800 -0.091 0.000 2.471 270 G HA2 -0.194 3.750 3.960 -0.027 0.000 0.219 270 G HA3 -0.194 3.750 3.960 -0.027 0.000 0.219 270 G C 1.041 175.979 174.900 0.064 0.000 1.125 270 G CA 0.330 45.435 45.100 0.007 0.000 0.775 270 G HN 0.396 nan 8.290 nan 0.000 0.548 271 D N 0.187 120.620 120.400 0.055 0.000 2.158 271 D HA -0.146 4.478 4.640 -0.027 0.000 0.197 271 D C 1.883 178.284 176.300 0.167 0.000 0.995 271 D CA 0.947 55.014 54.000 0.111 0.000 0.846 271 D CB -0.105 40.703 40.800 0.013 0.000 0.941 271 D HN 0.363 nan 8.370 nan 0.000 0.456 272 Y N 0.290 120.467 120.300 -0.207 0.000 2.421 272 Y HA 0.007 4.543 4.550 -0.023 0.000 0.292 272 Y C 2.282 178.247 175.900 0.108 0.000 1.136 272 Y CA 0.183 58.218 58.100 -0.108 0.000 1.255 272 Y CB -0.356 38.048 38.460 -0.095 0.000 0.991 272 Y HN 0.030 nan 8.280 nan 0.000 0.552 273 I N -0.954 119.796 120.570 0.299 0.000 3.860 273 I HA -0.017 4.137 4.170 -0.027 0.000 0.319 273 I C 0.255 176.691 176.117 0.533 0.000 1.279 273 I CA 0.161 61.677 61.300 0.359 0.000 1.220 273 I CB 0.101 38.152 38.000 0.085 0.000 1.027 273 I HN -0.112 nan 8.210 nan 0.000 0.428 274 D N 0.674 121.322 120.400 0.413 0.000 2.336 274 D HA 0.077 4.701 4.640 -0.027 0.000 0.249 274 D C -0.090 176.404 176.300 0.324 0.000 1.213 274 D CA 0.060 54.380 54.000 0.533 0.000 0.870 274 D CB 0.531 41.597 40.800 0.444 0.000 1.076 274 D HN 0.018 nan 8.370 nan 0.000 0.483 275 F N 2.296 122.483 119.950 0.395 0.000 2.735 275 F HA 0.355 4.866 4.527 -0.027 0.000 0.304 275 F C 1.466 177.417 175.800 0.253 0.000 1.119 275 F CA 0.331 58.526 58.000 0.326 0.000 1.280 275 F CB 0.457 39.702 39.000 0.407 0.000 0.994 275 F HN 0.622 nan 8.300 nan 0.000 0.520 276 G N 1.115 110.095 108.800 0.300 0.000 2.693 276 G HA2 -0.207 3.736 3.960 -0.027 0.000 0.226 276 G HA3 -0.207 3.736 3.960 -0.027 0.000 0.226 276 G C -3.053 171.902 174.900 0.091 0.000 1.354 276 G CA -1.227 43.958 45.100 0.142 0.000 0.873 276 G HN 0.036 nan 8.290 nan 0.000 0.562 277 P HA 0.418 nan 4.420 nan 0.000 0.286 277 P C 1.494 178.801 177.300 0.012 0.000 1.261 277 P CA -0.275 62.822 63.100 -0.005 0.000 0.821 277 P CB 0.662 32.351 31.700 -0.018 0.000 1.013 278 I N -1.820 118.753 120.570 0.004 0.000 2.423 278 I HA -0.079 4.075 4.170 -0.027 0.000 0.254 278 I C 0.215 176.310 176.117 -0.037 0.000 1.151 278 I CA 1.618 62.915 61.300 -0.006 0.000 1.421 278 I CB -0.161 37.843 38.000 0.006 0.000 1.079 278 I HN 0.070 nan 8.210 nan 0.000 0.431 279 S N -0.326 115.357 115.700 -0.027 0.000 2.607 279 S HA 0.371 4.825 4.470 -0.027 0.000 0.273 279 S C -0.389 174.198 174.600 -0.021 0.000 1.148 279 S CA -0.564 57.618 58.200 -0.029 0.000 0.833 279 S CB 2.050 65.233 63.200 -0.029 0.000 1.130 279 S HN 0.227 nan 8.310 nan 0.000 0.470 280 T N 2.040 116.581 114.554 -0.020 0.000 2.831 280 T HA 0.421 4.755 4.350 -0.027 0.000 0.291 280 T C 1.141 175.832 174.700 -0.015 0.000 0.981 280 T CA 1.354 63.444 62.100 -0.017 0.000 1.174 280 T CB 0.006 68.864 68.868 -0.017 0.000 0.929 280 T HN 1.225 nan 8.240 nan 0.000 0.532 281 G N 2.808 111.601 108.800 -0.013 0.000 2.134 281 G HA2 -0.189 3.754 3.960 -0.027 0.000 0.209 281 G HA3 -0.189 3.754 3.960 -0.027 0.000 0.209 281 G C 0.183 175.075 174.900 -0.013 0.000 0.993 281 G CA -0.274 44.819 45.100 -0.011 0.000 0.669 281 G HN 1.094 nan 8.290 nan 0.000 0.519 282 S N -1.621 114.032 115.700 -0.079 0.000 3.574 282 S HA -0.189 4.265 4.470 -0.027 0.000 0.855 282 S C 0.646 175.134 174.600 -0.186 0.000 1.158 282 S CA 0.685 58.808 58.200 -0.129 0.000 1.026 282 S CB -0.799 62.355 63.200 -0.076 0.000 1.064 282 S HN 1.410 nan 8.310 nan 0.000 0.286 283 c N 4.444 122.793 118.600 -0.418 0.000 2.399 283 c HA 0.791 5.345 4.570 -0.027 0.000 0.348 283 c C 0.188 174.052 174.090 -0.376 0.000 1.183 283 c CA -0.605 55.434 56.329 -0.483 0.000 2.023 283 c CB 0.844 42.824 42.510 -0.883 0.000 2.361 283 c HN 0.768 nan 8.230 nan 0.000 0.521 284 F N 1.403 121.272 119.950 -0.135 0.000 2.420 284 F HA 0.598 5.110 4.527 -0.027 0.000 0.342 284 F C 0.575 176.577 175.800 0.336 0.000 1.113 284 F CA -0.185 57.848 58.000 0.056 0.000 1.059 284 F CB 0.784 39.828 39.000 0.074 0.000 1.128 284 F HN 0.664 nan 8.300 nan 0.000 0.475 285 G N 2.499 110.990 108.800 -0.515 0.000 2.448 285 G HA2 0.412 4.355 3.960 -0.027 0.000 0.285 285 G HA3 0.412 4.355 3.960 -0.027 0.000 0.285 285 G C 0.614 175.422 174.900 -0.153 0.000 1.176 285 G CA -0.313 44.827 45.100 0.068 0.000 0.852 285 G HN 1.019 nan 8.290 nan 0.000 0.530 286 G N -0.235 108.671 108.800 0.175 0.000 2.986 286 G HA2 0.230 4.173 3.960 -0.027 0.000 0.213 286 G HA3 0.230 4.173 3.960 -0.027 0.000 0.213 286 G C 0.475 175.204 174.900 -0.285 0.000 1.156 286 G CA -0.172 44.848 45.100 -0.133 0.000 0.763 286 G HN 0.511 nan 8.290 nan 0.000 0.547 287 I N 1.556 121.992 120.570 -0.224 0.000 2.354 287 I HA 0.350 4.503 4.170 -0.027 0.000 0.286 287 I C -0.774 175.221 176.117 -0.202 0.000 1.007 287 I CA -0.574 60.473 61.300 -0.423 0.000 1.167 287 I CB 1.510 39.018 38.000 -0.820 0.000 1.320 287 I HN -0.042 nan 8.210 nan 0.000 0.458 288 Q N 3.342 122.922 119.800 -0.367 0.000 2.416 288 Q HA 0.462 4.786 4.340 -0.027 0.000 0.279 288 Q C -0.294 175.680 176.000 -0.044 0.000 1.101 288 Q CA -0.629 55.089 55.803 -0.143 0.000 0.830 288 Q CB 2.452 31.083 28.738 -0.178 0.000 1.402 288 Q HN 0.615 nan 8.270 nan 0.000 0.445 295 A N 1.239 124.089 122.820 0.050 0.000 2.032 295 A HA 0.227 4.530 4.320 -0.027 0.000 0.221 295 A C 2.028 179.626 177.584 0.023 0.000 1.165 295 A CA 1.971 54.027 52.037 0.033 0.000 0.645 295 A CB -1.257 17.766 19.000 0.038 0.000 0.807 295 A HN 1.033 nan 8.150 nan 0.000 0.453 296 G N -0.990 107.824 108.800 0.023 0.000 2.838 296 G HA2 0.254 4.198 3.960 -0.027 0.000 0.210 296 G HA3 0.254 4.198 3.960 -0.027 0.000 0.210 296 G C 1.130 176.024 174.900 -0.010 0.000 1.153 296 G CA 0.835 45.941 45.100 0.010 0.000 0.778 296 G HN 0.535 nan 8.290 nan 0.000 0.539 297 I N -1.384 119.169 120.570 -0.029 0.000 4.187 297 I HA 0.373 4.526 4.170 -0.027 0.000 0.326 297 I C 1.865 177.967 176.117 -0.025 0.000 1.302 297 I CA 0.516 61.786 61.300 -0.051 0.000 1.196 297 I CB 0.718 38.640 38.000 -0.130 0.000 1.095 297 I HN 0.123 nan 8.210 nan 0.000 0.411 298 G N 1.843 110.636 108.800 -0.011 0.000 2.195 298 G HA2 -0.216 3.728 3.960 -0.027 0.000 0.246 298 G HA3 -0.216 3.728 3.960 -0.027 0.000 0.246 298 G C 0.125 175.031 174.900 0.010 0.000 0.984 298 G CA 0.086 45.191 45.100 0.008 0.000 0.633 298 G HN 0.313 nan 8.290 nan 0.000 0.525 299 I N 0.510 121.074 120.570 -0.011 0.000 2.769 299 I HA 0.329 4.483 4.170 -0.027 0.000 0.298 299 I C -0.931 175.175 176.117 -0.019 0.000 1.128 299 I CA -1.066 60.227 61.300 -0.012 0.000 1.031 299 I CB 1.929 39.910 38.000 -0.033 0.000 1.235 299 I HN 0.146 nan 8.210 nan 0.000 0.423 300 N N 6.367 125.070 118.700 0.005 0.000 2.458 300 N HA 0.432 5.155 4.740 -0.027 0.000 0.270 300 N C -1.105 174.444 175.510 0.065 0.000 1.102 300 N CA -0.217 52.843 53.050 0.015 0.000 0.967 300 N CB 1.079 39.572 38.487 0.010 0.000 1.078 300 N HN 0.308 nan 8.380 nan 0.000 0.471 301 I N 2.775 123.385 120.570 0.066 0.000 2.355 301 I HA 0.221 4.375 4.170 -0.027 0.000 0.288 301 I C -0.608 175.562 176.117 0.089 0.000 0.999 301 I CA -0.576 60.812 61.300 0.145 0.000 1.163 301 I CB 0.722 38.802 38.000 0.133 0.000 1.316 301 I HN 0.422 nan 8.210 nan 0.000 0.454 302 F N 5.344 125.369 119.950 0.124 0.000 2.509 302 F HA 0.331 4.841 4.527 -0.029 0.000 0.350 302 F C 1.277 177.177 175.800 0.166 0.000 1.220 302 F CA -0.158 57.910 58.000 0.114 0.000 1.151 302 F CB 0.265 39.373 39.000 0.180 0.000 1.379 302 F HN 0.529 nan 8.300 nan 0.000 0.610 303 G N 1.494 110.429 108.800 0.226 0.000 2.574 303 G HA2 0.045 3.989 3.960 -0.027 0.000 0.248 303 G HA3 0.045 3.989 3.960 -0.027 0.000 0.248 303 G C 0.598 175.646 174.900 0.247 0.000 1.422 303 G CA -0.385 44.863 45.100 0.247 0.000 1.051 303 G HN 0.367 nan 8.290 nan 0.000 0.560 304 D N -0.793 119.767 120.400 0.267 0.000 2.144 304 D HA -0.130 4.494 4.640 -0.027 0.000 0.199 304 D C 2.736 179.224 176.300 0.313 0.000 0.984 304 D CA 0.835 55.013 54.000 0.297 0.000 0.834 304 D CB -0.373 40.679 40.800 0.420 0.000 0.955 304 D HN 0.063 nan 8.370 nan 0.000 0.465 305 V N 1.291 121.396 119.914 0.317 0.000 2.380 305 V HA -0.258 3.846 4.120 -0.027 0.000 0.251 305 V C 2.441 178.743 176.094 0.347 0.000 1.063 305 V CA 2.011 64.523 62.300 0.354 0.000 1.055 305 V CB -0.767 31.208 31.823 0.253 0.000 0.657 305 V HN 0.220 nan 8.190 nan 0.000 0.455 306 A N -0.583 122.407 122.820 0.283 0.000 1.924 306 A HA 0.136 4.440 4.320 -0.027 0.000 0.211 306 A C 2.120 179.967 177.584 0.439 0.000 1.198 306 A CA 0.757 53.005 52.037 0.353 0.000 0.657 306 A CB -0.314 18.805 19.000 0.198 0.000 0.852 306 A HN 0.449 nan 8.150 nan 0.000 0.454 307 L N 0.324 121.756 121.223 0.350 0.000 2.141 307 L HA -0.134 4.189 4.340 -0.027 0.000 0.209 307 L C 2.369 179.367 176.870 0.212 0.000 1.094 307 L CA 1.673 56.684 54.840 0.284 0.000 0.763 307 L CB -0.394 41.784 42.059 0.198 0.000 0.908 307 L HN 0.557 nan 8.230 nan 0.000 0.437 308 K N 0.750 121.290 120.400 0.233 0.000 2.525 308 K HA 0.057 4.361 4.320 -0.027 0.000 0.192 308 K C 1.265 178.072 176.600 0.345 0.000 1.029 308 K CA 0.837 57.242 56.287 0.198 0.000 1.029 308 K CB 0.198 32.810 32.500 0.186 0.000 0.814 308 K HN 0.182 nan 8.250 nan 0.000 0.503 309 A N 0.509 123.550 122.820 0.368 0.000 2.390 309 A HA 0.526 4.829 4.320 -0.027 0.000 0.232 309 A C 0.412 178.117 177.584 0.201 0.000 1.233 309 A CA 0.067 52.282 52.037 0.295 0.000 0.907 309 A CB 0.362 19.481 19.000 0.198 0.000 0.967 309 A HN 0.403 nan 8.150 nan 0.000 0.512 310 A N -1.041 121.914 122.820 0.225 0.000 2.539 310 A HA 0.629 4.932 4.320 -0.027 0.000 0.296 310 A C -1.167 176.493 177.584 0.127 0.000 1.073 310 A CA -0.533 51.624 52.037 0.199 0.000 0.700 310 A CB 0.572 19.779 19.000 0.344 0.000 1.296 310 A HN 0.681 nan 8.150 nan 0.000 0.405 311 F N 2.891 122.808 119.950 -0.054 0.000 2.368 311 F HA 0.531 5.042 4.527 -0.027 0.000 0.362 311 F C -0.407 175.191 175.800 -0.337 0.000 1.137 311 F CA -0.225 57.679 58.000 -0.161 0.000 1.161 311 F CB 0.378 39.309 39.000 -0.115 0.000 1.265 311 F HN 0.322 nan 8.300 nan 0.000 0.530 312 V N 6.227 125.634 119.914 -0.845 0.000 2.617 312 V HA 0.490 4.593 4.120 -0.027 0.000 0.298 312 V C -0.357 175.102 176.094 -1.058 0.000 1.048 312 V CA -0.847 60.872 62.300 -0.969 0.000 0.964 312 V CB 1.556 32.906 31.823 -0.790 0.000 1.004 312 V HN 0.450 nan 8.190 nan 0.000 0.466 313 V N 3.906 123.201 119.914 -1.033 0.000 2.482 313 V HA 0.415 4.519 4.120 -0.027 0.000 0.295 313 V C -0.975 174.579 176.094 -0.900 0.000 1.026 313 V CA -0.395 61.439 62.300 -0.776 0.000 0.856 313 V CB 1.486 33.025 31.823 -0.474 0.000 1.001 313 V HN 0.682 nan 8.190 nan 0.000 0.424 314 F N 3.469 122.656 119.950 -1.272 0.000 2.462 314 F HA 0.328 4.838 4.527 -0.028 0.000 0.354 314 F C 1.128 176.507 175.800 -0.702 0.000 1.192 314 F CA -0.738 56.407 58.000 -1.424 0.000 1.173 314 F CB -0.096 37.361 39.000 -2.572 0.000 1.402 314 F HN 0.414 nan 8.300 nan 0.000 0.595 315 N N 2.169 120.794 118.700 -0.125 0.000 2.427 315 N HA 0.048 4.772 4.740 -0.027 0.000 0.269 315 N C 0.815 176.589 175.510 0.440 0.000 1.235 315 N CA 0.175 53.315 53.050 0.150 0.000 0.934 315 N CB 1.062 39.618 38.487 0.115 0.000 1.121 315 N HN 0.830 nan 8.380 nan 0.000 0.480 316 G N 1.978 111.108 108.800 0.551 0.000 4.125 316 G HA2 0.361 4.304 3.960 -0.027 0.000 0.301 316 G HA3 0.361 4.304 3.960 -0.027 0.000 0.301 316 G C 0.882 176.040 174.900 0.429 0.000 1.273 316 G CA -0.215 45.328 45.100 0.739 0.000 1.095 316 G HN 0.631 nan 8.290 nan 0.000 0.582 317 A N 0.242 123.246 122.820 0.307 0.000 3.155 317 A HA 0.522 4.825 4.320 -0.027 0.000 0.161 317 A C 1.061 178.749 177.584 0.172 0.000 1.282 317 A CA 0.823 52.972 52.037 0.188 0.000 1.112 317 A CB -0.123 18.954 19.000 0.128 0.000 1.427 317 A HN 0.326 nan 8.150 nan 0.000 0.696 318 T N 1.372 115.996 114.554 0.116 0.000 3.542 318 T HA 0.605 4.939 4.350 -0.027 0.000 0.276 318 T C -2.826 171.910 174.700 0.060 0.000 1.412 318 T CA -0.625 61.527 62.100 0.086 0.000 1.664 318 T CB -0.372 68.527 68.868 0.051 0.000 0.863 318 T HN 0.641 nan 8.240 nan 0.000 0.661 319 P HA 0.463 nan 4.420 nan 0.000 0.396 319 P C -1.785 175.683 177.300 0.280 0.000 1.467 319 P CA -0.391 62.869 63.100 0.268 0.000 1.457 319 P CB 2.181 34.092 31.700 0.352 0.000 2.971 320 T N 1.781 116.511 114.554 0.292 0.000 2.881 320 T HA 0.620 4.954 4.350 -0.027 0.000 0.290 320 T C -0.902 173.898 174.700 0.167 0.000 1.000 320 T CA -0.500 61.731 62.100 0.219 0.000 0.978 320 T CB 0.528 69.479 68.868 0.139 0.000 0.997 320 T HN 0.242 nan 8.240 nan 0.000 0.443 321 L N 3.845 125.094 121.223 0.042 0.000 2.272 321 L HA 0.651 4.974 4.340 -0.027 0.000 0.289 321 L C 0.908 177.509 176.870 -0.448 0.000 1.032 321 L CA -0.643 53.974 54.840 -0.371 0.000 0.810 321 L CB 1.250 43.003 42.059 -0.510 0.000 1.205 321 L HN 0.729 nan 8.230 nan 0.000 0.422 322 G N 2.846 111.201 108.800 -0.741 0.000 2.371 322 G HA2 0.616 4.559 3.960 -0.027 0.000 0.326 322 G HA3 0.616 4.559 3.960 -0.027 0.000 0.326 322 G C -1.242 173.029 174.900 -1.049 0.000 1.127 322 G CA -0.262 44.205 45.100 -1.054 0.000 0.885 322 G HN 0.293 nan 8.290 nan 0.000 0.477 323 F N 0.711 120.298 119.950 -0.604 0.000 2.508 323 F HA 0.718 5.228 4.527 -0.029 0.000 0.325 323 F C 0.510 176.109 175.800 -0.334 0.000 1.090 323 F CA -0.487 57.264 58.000 -0.416 0.000 0.945 323 F CB 2.688 41.492 39.000 -0.328 0.000 1.156 323 F HN 0.678 nan 8.300 nan 0.000 0.463 324 A N 1.341 124.135 122.820 -0.043 0.000 2.469 324 A HA 0.650 4.954 4.320 -0.027 0.000 0.299 324 A C -0.482 177.144 177.584 0.071 0.000 1.098 324 A CA -0.837 51.189 52.037 -0.017 0.000 0.737 324 A CB 1.419 20.345 19.000 -0.124 0.000 1.312 324 A HN 0.623 nan 8.150 nan 0.000 0.414 325 S N 0.153 115.879 115.700 0.043 0.000 2.554 325 S HA 0.282 4.735 4.470 -0.027 0.000 0.290 325 S C 0.240 174.899 174.600 0.097 0.000 1.309 325 S CA 0.722 58.947 58.200 0.041 0.000 1.047 325 S CB -0.175 63.026 63.200 0.002 0.000 0.828 325 S HN 0.755 nan 8.310 nan 0.000 0.509 326 K N 0.000 120.451 120.400 0.084 0.000 2.780 326 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 326 K CA 0.000 56.333 56.287 0.076 0.000 0.838 326 K CB 0.000 32.574 32.500 0.123 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543