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 5er2_1_E 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 0.000 174.683 174.600 0.138 0.000 1.055 -2 S CA 0.000 58.248 58.200 0.081 0.000 1.107 -2 S CB 0.000 63.240 63.200 0.066 0.000 0.593 -1 T N -1.220 113.420 114.554 0.142 0.000 2.883 -1 T HA 0.930 5.265 4.350 -0.026 0.000 0.296 -1 T C 0.012 174.867 174.700 0.259 0.000 1.117 -1 T CA -0.455 61.793 62.100 0.247 0.000 1.006 -1 T CB 1.375 70.325 68.868 0.135 0.000 1.191 -1 T HN 1.817 nan 8.240 nan 0.000 0.508 0 G N -0.467 108.586 108.800 0.420 0.000 2.620 0 G HA2 0.611 4.555 3.960 -0.026 0.000 0.301 0 G HA3 0.611 4.555 3.960 -0.026 0.000 0.301 0 G C -1.427 173.790 174.900 0.528 0.000 1.347 0 G CA -0.784 44.550 45.100 0.390 0.000 0.971 0 G HN 0.887 nan 8.290 nan 0.000 0.488 1 S N -0.613 115.319 115.700 0.387 0.000 2.619 1 S HA 0.791 5.246 4.470 -0.026 0.000 0.280 1 S C -0.479 174.277 174.600 0.259 0.000 1.150 1 S CA -0.066 58.361 58.200 0.379 0.000 0.978 1 S CB 1.104 64.526 63.200 0.369 0.000 1.041 1 S HN 1.719 nan 8.310 nan 0.000 0.485 2 A N 3.375 126.347 122.820 0.254 0.000 2.449 2 A HA 0.757 5.062 4.320 -0.026 0.000 0.302 2 A C -0.214 177.431 177.584 0.102 0.000 1.048 2 A CA -0.666 51.466 52.037 0.158 0.000 0.708 2 A CB 1.471 20.562 19.000 0.152 0.000 1.274 2 A HN 0.638 nan 8.150 nan 0.000 0.410 3 T N 1.949 116.535 114.554 0.053 0.000 2.814 3 T HA 0.420 4.754 4.350 -0.026 0.000 0.297 3 T C 0.246 174.939 174.700 -0.012 0.000 0.956 3 T CA 0.617 62.730 62.100 0.021 0.000 1.123 3 T CB 0.557 69.438 68.868 0.022 0.000 0.902 3 T HN 0.669 nan 8.240 nan 0.000 0.528 4 T N 3.317 117.859 114.554 -0.019 0.000 2.797 4 T HA 0.516 4.851 4.350 -0.026 0.000 0.279 4 T C -0.412 174.342 174.700 0.090 0.000 0.991 4 T CA -0.494 61.607 62.100 0.001 0.000 0.979 4 T CB 0.632 69.493 68.868 -0.011 0.000 0.943 4 T HN 0.555 nan 8.240 nan 0.000 0.444 5 T N 7.608 122.216 114.554 0.090 0.000 2.829 5 T HA 0.579 4.914 4.350 -0.026 0.000 0.280 5 T C -2.660 172.033 174.700 -0.012 0.000 0.999 5 T CA -1.294 60.842 62.100 0.061 0.000 0.983 5 T CB 1.748 70.616 68.868 0.001 0.000 0.968 5 T HN 0.417 nan 8.240 nan 0.000 0.446 6 P HA 0.226 nan 4.420 nan 0.000 0.271 6 P C 1.045 178.217 177.300 -0.214 0.000 1.218 6 P CA -0.472 62.365 63.100 -0.438 0.000 0.780 6 P CB 0.417 31.832 31.700 -0.475 0.000 0.901 7 I N -1.067 119.389 120.570 -0.189 0.000 3.111 7 I HA 0.044 4.198 4.170 -0.026 0.000 0.272 7 I C -0.089 175.973 176.117 -0.092 0.000 1.268 7 I CA 0.665 61.904 61.300 -0.101 0.000 1.467 7 I CB -0.501 37.461 38.000 -0.063 0.000 1.087 7 I HN 0.212 nan 8.210 nan 0.000 0.467 8 D N -0.500 119.830 120.400 -0.117 0.000 2.779 8 D HA 0.072 4.696 4.640 -0.026 0.000 0.331 8 D C 0.374 176.600 176.300 -0.124 0.000 1.331 8 D CA -0.007 53.933 54.000 -0.100 0.000 0.866 8 D CB 0.568 41.325 40.800 -0.072 0.000 1.409 8 D HN -0.066 nan 8.370 nan 0.000 0.486 9 S N -1.040 114.578 115.700 -0.135 0.000 2.603 9 S HA 0.043 4.497 4.470 -0.026 0.000 0.229 9 S C 1.374 175.841 174.600 -0.223 0.000 0.972 9 S CA 0.134 58.215 58.200 -0.197 0.000 0.935 9 S CB -0.533 62.535 63.200 -0.221 0.000 0.769 9 S HN 0.479 nan 8.310 nan 0.000 0.536 10 L N 0.596 121.715 121.223 -0.173 0.000 2.616 10 L HA 0.188 4.512 4.340 -0.026 0.000 0.229 10 L C -0.309 176.404 176.870 -0.263 0.000 1.110 10 L CA -0.055 54.612 54.840 -0.287 0.000 0.884 10 L CB -0.326 41.573 42.059 -0.267 0.000 1.115 10 L HN 0.123 nan 8.230 nan 0.000 0.481 11 D N 0.735 121.056 120.400 -0.132 0.000 2.686 11 D HA -0.238 4.386 4.640 -0.026 0.000 0.235 11 D C 0.808 177.115 176.300 0.013 0.000 1.160 11 D CA 0.710 54.593 54.000 -0.195 0.000 0.645 11 D CB -0.732 39.981 40.800 -0.146 0.000 1.039 11 D HN 0.310 nan 8.370 nan 0.000 0.423 12 D N -0.755 119.684 120.400 0.066 0.000 2.144 12 D HA 0.005 4.629 4.640 -0.026 0.000 0.199 12 D C 1.025 177.402 176.300 0.127 0.000 0.984 12 D CA 1.808 55.937 54.000 0.214 0.000 0.834 12 D CB 0.348 41.236 40.800 0.147 0.000 0.955 12 D HN 0.551 nan 8.370 nan 0.000 0.465 13 A N -1.130 121.675 122.820 -0.025 0.000 2.599 13 A HA 0.566 4.870 4.320 -0.026 0.000 0.290 13 A C -1.917 175.556 177.584 -0.185 0.000 1.101 13 A CA -0.681 51.379 52.037 0.037 0.000 0.674 13 A CB 0.751 19.804 19.000 0.087 0.000 1.277 13 A HN 0.033 nan 8.150 nan 0.000 0.419 14 Y N 0.144 120.482 120.300 0.063 0.000 2.376 14 Y HA 0.605 5.138 4.550 -0.027 0.000 0.340 14 Y C 0.296 176.195 175.900 -0.003 0.000 0.965 14 Y CA -0.588 57.529 58.100 0.028 0.000 1.078 14 Y CB 1.742 40.228 38.460 0.042 0.000 1.193 14 Y HN 0.691 nan 8.280 nan 0.000 0.452 15 I N -0.151 120.462 120.570 0.072 0.000 2.525 15 I HA 0.797 4.951 4.170 -0.026 0.000 0.301 15 I C -0.613 175.449 176.117 -0.092 0.000 0.992 15 I CA -0.644 60.651 61.300 -0.008 0.000 1.162 15 I CB 2.011 39.998 38.000 -0.021 0.000 1.332 15 I HN 0.424 nan 8.210 nan 0.000 0.458 16 T N 4.579 119.003 114.554 -0.217 0.000 2.879 16 T HA 0.448 4.782 4.350 -0.026 0.000 0.290 16 T C -2.726 171.887 174.700 -0.145 0.000 0.993 16 T CA -1.222 60.678 62.100 -0.334 0.000 0.975 16 T CB 1.734 69.962 68.868 -1.066 0.000 0.981 16 T HN 0.449 nan 8.240 nan 0.000 0.439 17 P HA 0.349 nan 4.420 nan 0.000 0.271 17 P C -0.750 176.535 177.300 -0.025 0.000 1.216 17 P CA -0.453 62.624 63.100 -0.040 0.000 0.771 17 P CB 0.805 32.487 31.700 -0.029 0.000 0.864 18 V N 2.247 122.137 119.914 -0.040 0.000 2.789 18 V HA 0.511 4.616 4.120 -0.026 0.000 0.311 18 V C -1.186 174.855 176.094 -0.087 0.000 1.073 18 V CA -0.887 61.363 62.300 -0.084 0.000 0.921 18 V CB 2.288 34.019 31.823 -0.153 0.000 1.009 18 V HN 0.213 nan 8.190 nan 0.000 0.426 19 Q N 4.624 124.372 119.800 -0.086 0.000 2.303 19 Q HA 0.721 5.045 4.340 -0.026 0.000 0.257 19 Q C -0.845 175.107 176.000 -0.081 0.000 0.941 19 Q CA 0.094 55.862 55.803 -0.059 0.000 0.931 19 Q CB 1.618 30.339 28.738 -0.029 0.000 1.215 19 Q HN 0.818 nan 8.270 nan 0.000 0.437 20 I N 1.969 122.493 120.570 -0.076 0.000 2.498 20 I HA 0.750 4.905 4.170 -0.026 0.000 0.290 20 I C 0.453 176.574 176.117 0.007 0.000 1.032 20 I CA -0.577 60.651 61.300 -0.119 0.000 1.073 20 I CB 1.884 39.682 38.000 -0.336 0.000 1.251 20 I HN 0.710 nan 8.210 nan 0.000 0.426 21 G N 4.154 112.973 108.800 0.032 0.000 2.760 21 G HA2 -0.127 3.818 3.960 -0.026 0.000 0.246 21 G HA3 -0.127 3.818 3.960 -0.026 0.000 0.246 21 G C -0.640 174.299 174.900 0.065 0.000 1.359 21 G CA -0.775 44.389 45.100 0.106 0.000 0.861 21 G HN 0.598 nan 8.290 nan 0.000 0.541 22 T N 3.141 117.733 114.554 0.063 0.000 2.881 22 T HA 0.669 5.004 4.350 -0.026 0.000 0.291 22 T C -2.354 172.366 174.700 0.033 0.000 0.990 22 T CA -0.545 61.580 62.100 0.041 0.000 0.976 22 T CB 2.502 71.391 68.868 0.035 0.000 0.970 22 T HN 0.611 nan 8.240 nan 0.000 0.438 23 P HA 0.364 nan 4.420 nan 0.000 0.275 23 P C -0.548 176.772 177.300 0.034 0.000 1.270 23 P CA -0.628 62.488 63.100 0.025 0.000 0.791 23 P CB 0.352 32.063 31.700 0.019 0.000 1.089 24 A N 0.633 123.470 122.820 0.028 0.000 2.440 24 A HA 0.160 4.464 4.320 -0.026 0.000 0.251 24 A C 0.010 177.614 177.584 0.033 0.000 1.089 24 A CA -0.005 52.049 52.037 0.028 0.000 0.779 24 A CB -0.553 18.456 19.000 0.015 0.000 1.022 24 A HN 0.476 nan 8.150 nan 0.000 0.492 25 Q N 1.469 121.298 119.800 0.048 0.000 2.348 25 Q HA 0.346 4.671 4.340 -0.026 0.000 0.265 25 Q C -0.851 175.166 176.000 0.028 0.000 0.998 25 Q CA -0.259 55.578 55.803 0.058 0.000 0.831 25 Q CB 1.713 30.529 28.738 0.131 0.000 1.251 25 Q HN 0.703 nan 8.270 nan 0.000 0.456 26 T N 3.715 118.277 114.554 0.013 0.000 2.749 26 T HA 0.414 4.748 4.350 -0.026 0.000 0.295 26 T C -0.519 174.176 174.700 -0.008 0.000 0.936 26 T CA -0.286 61.810 62.100 -0.007 0.000 1.060 26 T CB 0.210 69.073 68.868 -0.008 0.000 0.904 26 T HN 0.215 nan 8.240 nan 0.000 0.500 27 L N 3.911 125.119 121.223 -0.026 0.000 2.354 27 L HA 0.437 4.761 4.340 -0.026 0.000 0.269 27 L C 0.286 177.130 176.870 -0.043 0.000 1.005 27 L CA -0.498 54.324 54.840 -0.030 0.000 0.819 27 L CB 1.659 43.697 42.059 -0.034 0.000 1.311 27 L HN 0.549 nan 8.230 nan 0.000 0.423 28 N N 2.583 121.257 118.700 -0.043 0.000 2.500 28 N HA 0.514 5.238 4.740 -0.026 0.000 0.236 28 N C -1.243 174.240 175.510 -0.045 0.000 1.022 28 N CA -0.367 52.657 53.050 -0.043 0.000 0.935 28 N CB 0.621 39.083 38.487 -0.042 0.000 1.147 28 N HN 0.338 nan 8.380 nan 0.000 0.512 29 L N 0.774 121.984 121.223 -0.022 0.000 2.334 29 L HA 0.366 4.691 4.340 -0.026 0.000 0.275 29 L C 0.176 177.087 176.870 0.067 0.000 1.036 29 L CA -0.935 53.892 54.840 -0.021 0.000 0.807 29 L CB 1.139 43.172 42.059 -0.044 0.000 1.231 29 L HN 0.392 nan 8.230 nan 0.000 0.438 30 D N 2.372 122.792 120.400 0.033 0.000 2.352 30 D HA 0.148 4.773 4.640 -0.026 0.000 0.245 30 D C -0.451 175.955 176.300 0.176 0.000 1.224 30 D CA -0.045 54.014 54.000 0.099 0.000 0.879 30 D CB 0.191 41.024 40.800 0.055 0.000 1.057 30 D HN 0.160 nan 8.370 nan 0.000 0.491 31 F N 2.601 122.451 119.950 -0.168 0.000 2.533 31 F HA 0.021 4.532 4.527 -0.026 0.000 0.378 31 F C 1.072 176.769 175.800 -0.172 0.000 1.070 31 F CA -0.415 57.402 58.000 -0.305 0.000 1.172 31 F CB 0.631 39.222 39.000 -0.682 0.000 1.085 31 F HN 0.232 nan 8.300 nan 0.000 0.552 32 D N 3.030 123.420 120.400 -0.017 0.000 2.446 32 D HA 0.086 4.710 4.640 -0.026 0.000 0.251 32 D C 0.835 177.182 176.300 0.079 0.000 1.137 32 D CA -0.479 53.562 54.000 0.069 0.000 0.890 32 D CB 1.005 41.866 40.800 0.102 0.000 1.071 32 D HN 0.507 nan 8.370 nan 0.000 0.528 33 T N -0.229 114.383 114.554 0.096 0.000 3.160 33 T HA 0.111 4.445 4.350 -0.026 0.000 0.257 33 T C 1.523 176.457 174.700 0.391 0.000 1.147 33 T CA 0.245 62.444 62.100 0.166 0.000 1.064 33 T CB 0.153 69.038 68.868 0.028 0.000 0.949 33 T HN 0.292 nan 8.240 nan 0.000 0.526 34 G N 0.800 109.817 108.800 0.360 0.000 3.189 34 G HA2 0.441 4.385 3.960 -0.026 0.000 0.225 34 G HA3 0.441 4.385 3.960 -0.026 0.000 0.225 34 G C 0.269 175.505 174.900 0.559 0.000 1.159 34 G CA 0.103 45.490 45.100 0.478 0.000 0.763 34 G HN 0.792 nan 8.290 nan 0.000 0.549 35 S N -1.868 114.079 115.700 0.412 0.000 2.656 35 S HA 0.628 5.083 4.470 -0.026 0.000 0.273 35 S C -0.303 174.427 174.600 0.217 0.000 1.168 35 S CA -0.274 58.135 58.200 0.349 0.000 0.817 35 S CB 1.692 65.170 63.200 0.464 0.000 1.146 35 S HN 0.030 nan 8.310 nan 0.000 0.475 36 S N 0.165 115.961 115.700 0.159 0.000 3.021 36 S HA 0.394 4.848 4.470 -0.026 0.000 0.252 36 S C -1.546 173.085 174.600 0.051 0.000 0.996 36 S CA -0.493 57.758 58.200 0.086 0.000 1.084 36 S CB -0.122 63.121 63.200 0.071 0.000 1.021 36 S HN 0.680 nan 8.310 nan 0.000 0.566 37 D N 1.793 122.241 120.400 0.079 0.000 2.278 37 D HA 0.378 5.002 4.640 -0.026 0.000 0.245 37 D C -0.798 175.481 176.300 -0.035 0.000 1.052 37 D CA -0.304 53.703 54.000 0.011 0.000 0.834 37 D CB 1.395 42.228 40.800 0.055 0.000 1.194 37 D HN 0.153 nan 8.370 nan 0.000 0.481 38 L N 5.066 126.209 121.223 -0.133 0.000 2.268 38 L HA 0.451 4.776 4.340 -0.026 0.000 0.289 38 L C -1.016 175.732 176.870 -0.203 0.000 1.064 38 L CA -0.523 54.201 54.840 -0.194 0.000 0.824 38 L CB 0.038 41.978 42.059 -0.198 0.000 1.202 38 L HN 0.469 nan 8.230 nan 0.000 0.433 39 W N 6.158 127.269 121.300 -0.315 0.000 2.936 39 W HA 0.712 5.356 4.660 -0.026 0.000 0.338 39 W C -1.883 174.549 176.519 -0.144 0.000 1.121 39 W CA -1.043 56.092 57.345 -0.350 0.000 1.209 39 W CB 1.101 30.227 29.460 -0.557 0.000 1.420 39 W HN 0.305 nan 8.180 nan 0.000 0.516 40 V N -0.170 119.911 119.914 0.279 0.000 3.007 40 V HA 0.564 4.669 4.120 -0.026 0.000 0.311 40 V C -0.762 175.589 176.094 0.428 0.000 1.120 40 V CA -1.334 61.072 62.300 0.176 0.000 0.980 40 V CB 1.795 33.661 31.823 0.071 0.000 1.033 40 V HN 0.507 nan 8.190 nan 0.000 0.429 41 F N 3.095 123.214 119.950 0.282 0.000 2.629 41 F HA 0.488 4.999 4.527 -0.026 0.000 0.377 41 F C 1.211 177.143 175.800 0.220 0.000 1.101 41 F CA 1.810 59.968 58.000 0.262 0.000 1.301 41 F CB 0.796 39.901 39.000 0.176 0.000 1.062 41 F HN 1.010 nan 8.300 nan 0.000 0.583 42 S N -0.048 115.854 115.700 0.336 0.000 2.671 42 S HA 0.363 4.817 4.470 -0.026 0.000 0.277 42 S C 0.577 175.255 174.600 0.130 0.000 1.165 42 S CA -0.208 58.123 58.200 0.218 0.000 0.822 42 S CB 1.180 64.507 63.200 0.211 0.000 1.150 42 S HN 0.580 nan 8.310 nan 0.000 0.479 43 S N -0.004 115.712 115.700 0.027 0.000 2.465 43 S HA -0.092 4.363 4.470 -0.026 0.000 0.241 43 S C 0.918 175.540 174.600 0.038 0.000 1.000 43 S CA 1.204 59.411 58.200 0.012 0.000 0.964 43 S CB -0.788 62.380 63.200 -0.053 0.000 0.763 43 S HN 0.777 nan 8.310 nan 0.000 0.512 44 E N 0.993 121.229 120.200 0.061 0.000 2.447 44 E HA 0.065 4.400 4.350 -0.026 0.000 0.195 44 E C -0.168 176.473 176.600 0.068 0.000 1.028 44 E CA 0.179 56.622 56.400 0.072 0.000 0.876 44 E CB 0.069 29.836 29.700 0.111 0.000 0.885 44 E HN 0.445 nan 8.360 nan 0.000 0.500 45 T N 2.353 116.959 114.554 0.087 0.000 2.870 45 T HA 0.047 4.381 4.350 -0.026 0.000 0.300 45 T C 0.440 175.182 174.700 0.070 0.000 0.989 45 T CA -0.198 61.943 62.100 0.069 0.000 1.139 45 T CB 0.976 69.909 68.868 0.109 0.000 0.920 45 T HN 0.160 nan 8.240 nan 0.000 0.537 46 T N 1.133 115.712 114.554 0.040 0.000 2.822 46 T HA 0.213 4.548 4.350 -0.026 0.000 0.288 46 T C 1.660 176.404 174.700 0.072 0.000 0.991 46 T CA -0.321 61.804 62.100 0.042 0.000 1.176 46 T CB 0.417 69.298 68.868 0.021 0.000 0.951 46 T HN 0.656 nan 8.240 nan 0.000 0.526 47 A N 4.324 127.183 122.820 0.065 0.000 1.896 47 A HA -0.159 4.145 4.320 -0.026 0.000 0.220 47 A C 2.688 180.320 177.584 0.080 0.000 1.206 47 A CA 2.564 54.645 52.037 0.073 0.000 0.647 47 A CB -1.537 17.493 19.000 0.050 0.000 0.828 47 A HN 1.524 nan 8.150 nan 0.000 0.455 48 S N -0.607 115.132 115.700 0.065 0.000 2.537 48 S HA -0.096 4.358 4.470 -0.026 0.000 0.240 48 S C 1.235 175.887 174.600 0.088 0.000 0.981 48 S CA 1.343 59.581 58.200 0.063 0.000 0.948 48 S CB -0.327 62.901 63.200 0.046 0.000 0.759 48 S HN 0.706 nan 8.310 nan 0.000 0.531 49 E N 0.493 120.762 120.200 0.114 0.000 2.476 49 E HA 0.207 4.541 4.350 -0.026 0.000 0.199 49 E C 0.312 177.077 176.600 0.275 0.000 1.021 49 E CA 0.030 56.528 56.400 0.162 0.000 0.907 49 E CB 1.115 30.891 29.700 0.126 0.000 0.974 49 E HN 0.514 nan 8.360 nan 0.000 0.489 50 V N 0.202 120.263 119.914 0.245 0.000 2.532 50 V HA 0.367 4.472 4.120 -0.026 0.000 0.295 50 V C -1.055 175.113 176.094 0.123 0.000 1.041 50 V CA -0.255 62.211 62.300 0.277 0.000 0.926 50 V CB 1.762 33.761 31.823 0.294 0.000 0.992 50 V HN -0.055 nan 8.190 nan 0.000 0.457 51 D N 3.240 123.666 120.400 0.042 0.000 3.060 51 D HA 0.569 5.194 4.640 -0.026 0.000 0.326 51 D C 0.665 176.930 176.300 -0.058 0.000 1.253 51 D CA 0.855 54.859 54.000 0.008 0.000 0.737 51 D CB 0.445 41.273 40.800 0.046 0.000 1.260 51 D HN 1.277 nan 8.370 nan 0.000 0.542 52 G N 0.642 109.399 108.800 -0.072 0.000 2.232 52 G HA2 -0.289 3.655 3.960 -0.026 0.000 0.226 52 G HA3 -0.289 3.655 3.960 -0.026 0.000 0.226 52 G C 0.423 175.244 174.900 -0.132 0.000 0.996 52 G CA -0.414 44.638 45.100 -0.080 0.000 0.626 52 G HN 0.352 nan 8.290 nan 0.000 0.509 53 Q N 1.409 121.062 119.800 -0.245 0.000 2.421 53 Q HA 0.557 4.882 4.340 -0.026 0.000 0.255 53 Q C 0.457 176.346 176.000 -0.184 0.000 1.013 53 Q CA 0.699 56.299 55.803 -0.339 0.000 0.895 53 Q CB 0.638 28.854 28.738 -0.871 0.000 1.271 53 Q HN 0.237 nan 8.270 nan 0.000 0.460 54 T N 2.652 117.134 114.554 -0.120 0.000 2.832 54 T HA 0.485 4.819 4.350 -0.026 0.000 0.296 54 T C 0.191 174.911 174.700 0.033 0.000 0.968 54 T CA -0.500 61.581 62.100 -0.032 0.000 1.107 54 T CB -0.014 68.843 68.868 -0.018 0.000 0.916 54 T HN 0.489 nan 8.240 nan 0.000 0.517 55 I N 0.596 121.214 120.570 0.080 0.000 2.607 55 I HA 0.597 4.751 4.170 -0.026 0.000 0.305 55 I C -0.719 175.498 176.117 0.168 0.000 0.995 55 I CA -1.480 59.919 61.300 0.166 0.000 1.148 55 I CB 1.447 39.541 38.000 0.157 0.000 1.323 55 I HN 0.607 nan 8.210 nan 0.000 0.461 56 Y N 3.384 123.720 120.300 0.059 0.000 2.367 56 Y HA 0.409 4.944 4.550 -0.026 0.000 0.342 56 Y C -0.554 175.330 175.900 -0.028 0.000 0.979 56 Y CA -0.380 57.723 58.100 0.005 0.000 1.161 56 Y CB 1.143 39.602 38.460 -0.000 0.000 1.155 56 Y HN 0.635 nan 8.280 nan 0.000 0.503 57 T N 9.763 124.070 114.554 -0.411 0.000 2.929 57 T HA 0.179 4.514 4.350 -0.026 0.000 0.331 57 T C -1.944 172.320 174.700 -0.725 0.000 1.120 57 T CA -1.391 60.430 62.100 -0.464 0.000 0.973 57 T CB 0.958 69.703 68.868 -0.206 0.000 1.036 57 T HN 0.564 nan 8.240 nan 0.000 0.502 58 P HA -0.091 nan 4.420 nan 0.000 0.222 58 P C 1.618 178.680 177.300 -0.396 0.000 1.147 58 P CA 0.691 63.246 63.100 -0.910 0.000 0.790 58 P CB 0.029 30.973 31.700 -1.260 0.000 0.780 59 S N -0.709 114.820 115.700 -0.284 0.000 2.507 59 S HA -0.028 4.426 4.470 -0.026 0.000 0.235 59 S C 1.643 176.185 174.600 -0.096 0.000 0.988 59 S CA 0.705 58.828 58.200 -0.129 0.000 0.944 59 S CB -0.762 62.387 63.200 -0.085 0.000 0.762 59 S HN 0.174 nan 8.310 nan 0.000 0.526 60 K N 1.067 121.392 120.400 -0.126 0.000 2.374 60 K HA 0.243 4.547 4.320 -0.026 0.000 0.196 60 K C 0.254 176.827 176.600 -0.044 0.000 1.023 60 K CA -0.026 56.218 56.287 -0.072 0.000 1.103 60 K CB 0.407 32.865 32.500 -0.069 0.000 0.848 60 K HN 0.295 nan 8.250 nan 0.000 0.528 61 S N 1.232 116.900 115.700 -0.053 0.000 2.429 61 S HA 0.056 4.510 4.470 -0.026 0.000 0.302 61 S C 0.683 175.294 174.600 0.019 0.000 1.115 61 S CA -0.757 57.448 58.200 0.008 0.000 1.095 61 S CB 1.016 64.251 63.200 0.059 0.000 0.987 61 S HN 0.304 nan 8.310 nan 0.000 0.474 62 T N 2.937 117.507 114.554 0.026 0.000 3.745 62 T HA 0.449 4.784 4.350 -0.026 0.000 0.253 62 T C 0.735 175.460 174.700 0.041 0.000 1.088 62 T CA 0.171 62.288 62.100 0.028 0.000 0.969 62 T CB -1.608 67.274 68.868 0.023 0.000 1.075 62 T HN 1.676 nan 8.240 nan 0.000 0.608 63 A N 1.217 124.104 122.820 0.111 0.000 2.422 63 A HA -0.027 4.277 4.320 -0.026 0.000 0.669 63 A C 0.128 177.830 177.584 0.195 0.000 0.551 63 A CA 0.547 52.693 52.037 0.180 0.000 0.690 63 A CB -0.948 18.142 19.000 0.151 0.000 3.744 63 A HN 0.960 nan 8.150 nan 0.000 0.538 64 K N 3.240 123.775 120.400 0.225 0.000 2.422 64 K HA 0.756 5.060 4.320 -0.026 0.000 0.251 64 K C -0.348 176.343 176.600 0.153 0.000 0.933 64 K CA -1.003 55.392 56.287 0.181 0.000 0.798 64 K CB 2.003 34.557 32.500 0.091 0.000 1.238 64 K HN 0.681 nan 8.250 nan 0.000 0.428 65 L N 3.164 124.411 121.223 0.039 0.000 2.584 65 L HA -0.016 4.309 4.340 -0.026 0.000 0.272 65 L C -0.434 176.338 176.870 -0.162 0.000 1.195 65 L CA -0.310 54.378 54.840 -0.253 0.000 0.920 65 L CB 0.250 42.207 42.059 -0.169 0.000 1.173 65 L HN 0.576 nan 8.230 nan 0.000 0.489 66 L N 5.755 126.856 121.223 -0.202 0.000 2.385 66 L HA 0.133 4.457 4.340 -0.026 0.000 0.285 66 L C 0.377 177.191 176.870 -0.093 0.000 1.125 66 L CA 0.159 54.939 54.840 -0.099 0.000 0.890 66 L CB 0.558 42.579 42.059 -0.063 0.000 1.251 66 L HN 0.626 nan 8.230 nan 0.000 0.445 67 S N 2.451 118.111 115.700 -0.066 0.000 2.548 67 S HA 0.637 5.091 4.470 -0.026 0.000 0.277 67 S C 1.195 175.772 174.600 -0.039 0.000 1.315 67 S CA -0.142 58.023 58.200 -0.058 0.000 1.050 67 S CB 1.306 64.481 63.200 -0.042 0.000 0.918 67 S HN 1.158 nan 8.310 nan 0.000 0.497 68 G N 1.317 110.096 108.800 -0.035 0.000 2.284 68 G HA2 -0.100 3.845 3.960 -0.026 0.000 0.230 68 G HA3 -0.100 3.845 3.960 -0.026 0.000 0.230 68 G C 0.250 175.143 174.900 -0.012 0.000 1.021 68 G CA -0.167 44.920 45.100 -0.021 0.000 0.619 68 G HN 1.613 nan 8.290 nan 0.000 0.510 69 A N 1.099 123.913 122.820 -0.010 0.000 2.362 69 A HA 0.746 5.051 4.320 -0.026 0.000 0.276 69 A C 0.648 178.265 177.584 0.055 0.000 1.153 69 A CA 1.282 53.331 52.037 0.020 0.000 0.813 69 A CB 0.341 19.352 19.000 0.018 0.000 1.081 69 A HN 1.749 nan 8.150 nan 0.000 0.507 70 T N 0.094 114.694 114.554 0.076 0.000 2.916 70 T HA 0.846 5.181 4.350 -0.026 0.000 0.292 70 T C -0.511 174.310 174.700 0.203 0.000 1.064 70 T CA -0.724 61.434 62.100 0.097 0.000 1.011 70 T CB 1.604 70.462 68.868 -0.017 0.000 1.152 70 T HN 1.282 nan 8.240 nan 0.000 0.510 71 W N -0.366 120.903 121.300 -0.051 0.000 3.062 71 W HA 0.787 5.432 4.660 -0.026 0.000 0.336 71 W C -1.642 174.820 176.519 -0.095 0.000 1.224 71 W CA -1.281 56.027 57.345 -0.061 0.000 1.159 71 W CB 0.981 30.413 29.460 -0.046 0.000 1.454 71 W HN 1.000 nan 8.180 nan 0.000 0.569 72 S N 1.855 117.547 115.700 -0.015 0.000 2.584 72 S HA 0.632 5.086 4.470 -0.026 0.000 0.280 72 S C -1.996 172.574 174.600 -0.050 0.000 1.162 72 S CA -0.516 57.545 58.200 -0.231 0.000 0.951 72 S CB 1.127 64.188 63.200 -0.232 0.000 1.108 72 S HN 0.602 nan 8.310 nan 0.000 0.464 73 I N 3.059 123.568 120.570 -0.102 0.000 2.686 73 I HA 0.698 4.853 4.170 -0.026 0.000 0.295 73 I C -0.773 175.214 176.117 -0.217 0.000 1.114 73 I CA -0.115 61.114 61.300 -0.119 0.000 1.038 73 I CB 2.218 40.174 38.000 -0.074 0.000 1.238 73 I HN 0.630 nan 8.210 nan 0.000 0.420 74 S N 4.567 120.124 115.700 -0.238 0.000 2.542 74 S HA 0.671 5.125 4.470 -0.026 0.000 0.293 74 S C -1.318 173.134 174.600 -0.247 0.000 1.089 74 S CA -0.283 57.817 58.200 -0.167 0.000 0.961 74 S CB 0.995 64.170 63.200 -0.042 0.000 1.062 74 S HN 0.445 nan 8.310 nan 0.000 0.483 75 Y N 0.987 121.391 120.300 0.174 0.000 2.568 75 Y HA 0.445 4.979 4.550 -0.026 0.000 0.327 75 Y C 1.747 177.713 175.900 0.110 0.000 1.163 75 Y CA -0.229 57.978 58.100 0.179 0.000 1.219 75 Y CB 0.725 39.326 38.460 0.236 0.000 1.308 75 Y HN 0.785 nan 8.280 nan 0.000 0.503 76 G N 0.175 109.141 108.800 0.277 0.000 2.469 76 G HA2 -0.308 3.636 3.960 -0.026 0.000 0.220 76 G HA3 -0.308 3.636 3.960 -0.026 0.000 0.220 76 G C 1.081 176.033 174.900 0.087 0.000 1.136 76 G CA 1.358 46.536 45.100 0.131 0.000 0.759 76 G HN 0.825 nan 8.290 nan 0.000 0.562 77 D N -0.123 120.342 120.400 0.108 0.000 2.363 77 D HA 0.157 4.781 4.640 -0.026 0.000 0.226 77 D C 1.741 178.070 176.300 0.049 0.000 1.020 77 D CA 1.088 55.118 54.000 0.049 0.000 0.892 77 D CB -0.502 40.314 40.800 0.026 0.000 0.900 77 D HN 0.624 nan 8.370 nan 0.000 0.531 78 G N 0.200 109.052 108.800 0.087 0.000 2.176 78 G HA2 -0.283 3.662 3.960 -0.026 0.000 0.232 78 G HA3 -0.283 3.662 3.960 -0.026 0.000 0.232 78 G C 0.450 175.401 174.900 0.085 0.000 0.986 78 G CA 0.448 45.587 45.100 0.065 0.000 0.643 78 G HN 0.783 nan 8.290 nan 0.000 0.522 79 S N -0.185 115.592 115.700 0.128 0.000 2.661 79 S HA 0.865 5.320 4.470 -0.026 0.000 0.265 79 S C 0.250 175.067 174.600 0.360 0.000 1.225 79 S CA 0.842 59.128 58.200 0.143 0.000 0.986 79 S CB 2.025 65.141 63.200 -0.141 0.000 1.008 79 S HN 2.162 nan 8.310 nan 0.000 0.565 80 S N -1.021 114.554 115.700 -0.208 0.000 2.627 80 S HA 0.706 5.161 4.470 -0.026 0.000 0.268 80 S C -0.988 173.104 174.600 -0.847 0.000 1.130 80 S CA -0.406 57.467 58.200 -0.546 0.000 0.819 80 S CB 0.716 63.328 63.200 -0.979 0.000 1.100 80 S HN 1.992 nan 8.310 nan 0.000 0.465 81 S N -0.447 114.614 115.700 -1.064 0.000 2.596 81 S HA 1.026 5.481 4.470 -0.026 0.000 0.270 81 S C 0.025 173.843 174.600 -1.303 0.000 1.155 81 S CA -0.233 57.113 58.200 -1.422 0.000 0.827 81 S CB 0.990 63.740 63.200 -0.750 0.000 1.130 81 S HN 2.479 nan 8.310 nan 0.000 0.467 82 G N 0.831 108.790 108.800 -1.401 0.000 2.441 82 G HA2 0.486 4.430 3.960 -0.026 0.000 0.225 82 G HA3 0.486 4.430 3.960 -0.026 0.000 0.225 82 G C -2.040 172.751 174.900 -0.182 0.000 1.200 82 G CA 0.120 44.926 45.100 -0.490 0.000 0.947 82 G HN 1.019 nan 8.290 nan 0.000 0.484 83 D N -1.615 118.912 120.400 0.211 0.000 2.668 83 D HA 0.725 5.349 4.640 -0.026 0.000 0.249 83 D C -0.554 175.963 176.300 0.361 0.000 1.150 83 D CA -0.919 53.230 54.000 0.248 0.000 1.090 83 D CB 1.325 42.165 40.800 0.067 0.000 1.244 83 D HN 0.784 nan 8.370 nan 0.000 0.636 84 V N -0.376 119.593 119.914 0.091 0.000 2.668 84 V HA 0.347 4.451 4.120 -0.026 0.000 0.304 84 V C -1.432 174.555 176.094 -0.178 0.000 1.071 84 V CA -0.826 61.514 62.300 0.066 0.000 0.894 84 V CB 1.218 33.074 31.823 0.055 0.000 1.008 84 V HN 0.496 nan 8.190 nan 0.000 0.425 85 Y N 1.585 121.951 120.300 0.110 0.000 2.457 85 Y HA 0.663 5.198 4.550 -0.026 0.000 0.333 85 Y C 0.981 176.918 175.900 0.062 0.000 1.119 85 Y CA -0.610 57.555 58.100 0.109 0.000 1.143 85 Y CB 2.081 40.660 38.460 0.199 0.000 1.230 85 Y HN 0.717 nan 8.280 nan 0.000 0.469 86 T N -1.033 113.635 114.554 0.190 0.000 2.902 86 T HA 0.632 4.967 4.350 -0.026 0.000 0.283 86 T C -1.011 173.782 174.700 0.155 0.000 1.009 86 T CA -0.534 61.643 62.100 0.127 0.000 1.051 86 T CB 1.941 70.849 68.868 0.066 0.000 0.999 86 T HN 0.586 nan 8.240 nan 0.000 0.474 87 D N -0.092 120.365 120.400 0.095 0.000 2.671 87 D HA 0.305 4.929 4.640 -0.026 0.000 0.273 87 D C -1.004 175.317 176.300 0.035 0.000 1.264 87 D CA -0.391 53.660 54.000 0.085 0.000 0.788 87 D CB 2.152 43.020 40.800 0.113 0.000 1.324 87 D HN 0.600 nan 8.370 nan 0.000 0.424 88 T N 0.661 115.236 114.554 0.034 0.000 2.814 88 T HA 0.462 4.797 4.350 -0.026 0.000 0.297 88 T C -0.087 174.614 174.700 0.001 0.000 0.956 88 T CA -0.188 61.925 62.100 0.022 0.000 1.123 88 T CB 0.598 69.482 68.868 0.026 0.000 0.902 88 T HN 0.115 nan 8.240 nan 0.000 0.528 89 V N 3.275 123.202 119.914 0.022 0.000 2.588 89 V HA 0.520 4.625 4.120 -0.026 0.000 0.304 89 V C -0.169 175.963 176.094 0.064 0.000 1.042 89 V CA -0.765 61.534 62.300 -0.001 0.000 0.877 89 V CB 2.335 34.142 31.823 -0.026 0.000 0.996 89 V HN 0.905 nan 8.190 nan 0.000 0.425 90 S N 3.058 118.744 115.700 -0.024 0.000 2.502 90 S HA 0.739 5.193 4.470 -0.026 0.000 0.304 90 S C -0.682 173.846 174.600 -0.120 0.000 1.097 90 S CA -0.551 57.647 58.200 -0.002 0.000 1.045 90 S CB 1.874 65.079 63.200 0.009 0.000 1.019 90 S HN 0.464 nan 8.310 nan 0.000 0.481 91 V N 2.101 121.931 119.914 -0.140 0.000 2.407 91 V HA 0.628 4.732 4.120 -0.026 0.000 0.291 91 V C 0.868 176.965 176.094 0.004 0.000 1.018 91 V CA -0.352 61.842 62.300 -0.177 0.000 0.842 91 V CB 0.849 32.360 31.823 -0.520 0.000 0.996 91 V HN 1.209 nan 8.190 nan 0.000 0.426 92 G N 3.519 112.352 108.800 0.055 0.000 2.283 92 G HA2 0.053 3.997 3.960 -0.026 0.000 0.280 92 G HA3 0.053 3.997 3.960 -0.026 0.000 0.280 92 G C 1.170 176.139 174.900 0.115 0.000 1.029 92 G CA 0.901 46.070 45.100 0.115 0.000 0.840 92 G HN 2.335 nan 8.290 nan 0.000 0.505 93 G N -2.253 106.595 108.800 0.079 0.000 2.194 93 G HA2 -0.005 3.940 3.960 -0.026 0.000 0.236 93 G HA3 -0.005 3.940 3.960 -0.026 0.000 0.236 93 G C 0.404 175.355 174.900 0.085 0.000 0.987 93 G CA 0.467 45.612 45.100 0.074 0.000 0.635 93 G HN 1.903 nan 8.290 nan 0.000 0.520 94 L N 2.730 124.020 121.223 0.111 0.000 2.255 94 L HA 0.772 5.097 4.340 -0.026 0.000 0.289 94 L C 0.001 176.953 176.870 0.136 0.000 1.046 94 L CA -0.163 54.754 54.840 0.128 0.000 0.816 94 L CB 1.294 43.457 42.059 0.174 0.000 1.197 94 L HN 0.059 nan 8.230 nan 0.000 0.427 95 T N 4.707 119.307 114.554 0.077 0.000 2.771 95 T HA 0.607 4.942 4.350 -0.026 0.000 0.281 95 T C -0.571 174.140 174.700 0.018 0.000 0.982 95 T CA -0.371 61.770 62.100 0.068 0.000 0.978 95 T CB 1.437 70.329 68.868 0.040 0.000 0.930 95 T HN 0.347 nan 8.240 nan 0.000 0.447 96 V N 3.954 123.889 119.914 0.034 0.000 2.495 96 V HA 0.597 4.702 4.120 -0.026 0.000 0.298 96 V C 0.585 176.671 176.094 -0.012 0.000 1.031 96 V CA -0.908 61.356 62.300 -0.060 0.000 0.871 96 V CB 1.999 33.694 31.823 -0.214 0.000 0.988 96 V HN 1.088 nan 8.190 nan 0.000 0.432 97 T N 0.411 114.949 114.554 -0.026 0.000 2.929 97 T HA 0.605 4.940 4.350 -0.026 0.000 0.284 97 T C 0.966 175.658 174.700 -0.013 0.000 1.014 97 T CA 0.179 62.275 62.100 -0.007 0.000 1.051 97 T CB 1.496 70.362 68.868 -0.004 0.000 1.028 97 T HN 1.882 nan 8.240 nan 0.000 0.485 98 G N 1.053 109.855 108.800 0.004 0.000 2.283 98 G HA2 -0.265 3.679 3.960 -0.026 0.000 0.280 98 G HA3 -0.265 3.679 3.960 -0.026 0.000 0.280 98 G C -0.034 174.863 174.900 -0.004 0.000 1.029 98 G CA 0.499 45.602 45.100 0.005 0.000 0.840 98 G HN 1.113 nan 8.290 nan 0.000 0.505 99 Q N 0.313 120.112 119.800 -0.002 0.000 2.297 99 Q HA 0.613 4.937 4.340 -0.026 0.000 0.267 99 Q C 0.603 176.601 176.000 -0.004 0.000 1.006 99 Q CA 0.495 56.295 55.803 -0.005 0.000 0.896 99 Q CB 0.719 29.471 28.738 0.023 0.000 1.186 99 Q HN 1.180 nan 8.270 nan 0.000 0.392 100 A N 4.537 127.347 122.820 -0.016 0.000 2.484 100 A HA 0.378 4.683 4.320 -0.026 0.000 0.268 100 A C -0.667 176.887 177.584 -0.051 0.000 1.114 100 A CA -0.427 51.598 52.037 -0.020 0.000 0.780 100 A CB 0.107 19.084 19.000 -0.038 0.000 1.061 100 A HN 0.574 nan 8.150 nan 0.000 0.505 101 V N 4.792 124.698 119.914 -0.015 0.000 2.328 101 V HA 0.168 4.272 4.120 -0.026 0.000 0.278 101 V C 0.118 176.224 176.094 0.021 0.000 1.021 101 V CA -0.404 61.861 62.300 -0.058 0.000 0.838 101 V CB 0.920 32.661 31.823 -0.137 0.000 0.999 101 V HN 0.948 nan 8.190 nan 0.000 0.447 102 E N 2.763 122.879 120.200 -0.139 0.000 2.152 102 E HA 0.288 4.622 4.350 -0.026 0.000 0.285 102 E C -0.058 176.614 176.600 0.121 0.000 1.043 102 E CA -0.079 56.153 56.400 -0.280 0.000 0.839 102 E CB 1.298 30.269 29.700 -1.215 0.000 1.069 102 E HN 0.580 nan 8.360 nan 0.000 0.399 103 S N 2.676 118.664 115.700 0.479 0.000 2.438 103 S HA 0.454 4.908 4.470 -0.026 0.000 0.293 103 S C -0.222 174.724 174.600 0.576 0.000 1.141 103 S CA -0.732 57.789 58.200 0.534 0.000 1.080 103 S CB 0.626 64.155 63.200 0.548 0.000 0.978 103 S HN 0.553 nan 8.310 nan 0.000 0.479 104 A N 4.984 128.078 122.820 0.457 0.000 2.409 104 A HA 0.384 4.688 4.320 -0.026 0.000 0.267 104 A C 0.964 178.570 177.584 0.037 0.000 1.127 104 A CA -0.350 51.803 52.037 0.193 0.000 0.795 104 A CB 0.255 19.243 19.000 -0.020 0.000 1.061 104 A HN 1.013 nan 8.150 nan 0.000 0.502 105 K N 0.913 121.265 120.400 -0.081 0.000 2.166 105 K HA 0.044 4.348 4.320 -0.026 0.000 0.201 105 K C 0.096 176.633 176.600 -0.105 0.000 1.052 105 K CA 1.073 57.318 56.287 -0.070 0.000 0.969 105 K CB 0.102 32.544 32.500 -0.096 0.000 0.761 105 K HN 0.713 nan 8.250 nan 0.000 0.459 106 K N 0.256 120.540 120.400 -0.193 0.000 2.477 106 K HA 0.488 4.793 4.320 -0.026 0.000 0.255 106 K C -1.429 175.023 176.600 -0.248 0.000 0.952 106 K CA -0.816 55.367 56.287 -0.173 0.000 0.826 106 K CB 3.119 35.523 32.500 -0.159 0.000 1.331 106 K HN -0.271 nan 8.250 nan 0.000 0.437 107 V N 0.932 120.758 119.914 -0.147 0.000 2.971 107 V HA 0.286 4.391 4.120 -0.026 0.000 0.309 107 V C -0.261 175.885 176.094 0.088 0.000 1.130 107 V CA -0.954 61.283 62.300 -0.105 0.000 0.964 107 V CB 2.184 33.896 31.823 -0.186 0.000 1.029 107 V HN 1.022 nan 8.190 nan 0.000 0.427 108 S N 1.922 117.754 115.700 0.221 0.000 2.608 108 S HA 0.185 4.639 4.470 -0.026 0.000 0.261 108 S C 1.221 175.937 174.600 0.194 0.000 1.314 108 S CA 0.232 58.539 58.200 0.179 0.000 0.992 108 S CB 1.120 64.416 63.200 0.161 0.000 0.935 108 S HN 0.699 nan 8.310 nan 0.000 0.564 109 S N 1.388 117.153 115.700 0.108 0.000 2.382 109 S HA -0.101 4.354 4.470 -0.026 0.000 0.228 109 S C 2.174 176.826 174.600 0.087 0.000 1.027 109 S CA 1.368 59.625 58.200 0.095 0.000 0.991 109 S CB -0.755 62.477 63.200 0.053 0.000 0.823 109 S HN 0.733 nan 8.310 nan 0.000 0.469 110 S N 1.254 116.960 115.700 0.010 0.000 2.365 110 S HA -0.090 4.364 4.470 -0.026 0.000 0.225 110 S C 1.497 176.090 174.600 -0.011 0.000 1.039 110 S CA 1.440 59.590 58.200 -0.085 0.000 1.033 110 S CB -0.438 62.605 63.200 -0.262 0.000 0.887 110 S HN 0.514 nan 8.310 nan 0.000 0.447 111 F N 1.583 121.673 119.950 0.233 0.000 2.293 111 F HA 0.005 4.516 4.527 -0.026 0.000 0.297 111 F C 2.746 178.799 175.800 0.422 0.000 1.089 111 F CA 0.783 59.005 58.000 0.370 0.000 1.377 111 F CB -1.364 37.943 39.000 0.512 0.000 1.051 111 F HN 0.091 nan 8.300 nan 0.000 0.511 112 T N -0.258 114.607 114.554 0.519 0.000 2.720 112 T HA -0.205 4.130 4.350 -0.026 0.000 0.268 112 T C 1.605 176.429 174.700 0.207 0.000 1.037 112 T CA 1.697 64.023 62.100 0.377 0.000 1.144 112 T CB -0.343 68.686 68.868 0.268 0.000 0.864 112 T HN 0.332 nan 8.240 nan 0.000 0.444 113 E N 0.611 120.905 120.200 0.157 0.000 2.427 113 E HA 0.010 4.345 4.350 -0.026 0.000 0.196 113 E C 0.107 176.751 176.600 0.074 0.000 1.028 113 E CA 0.234 56.685 56.400 0.085 0.000 0.864 113 E CB 0.075 29.807 29.700 0.054 0.000 0.813 113 E HN 0.407 nan 8.360 nan 0.000 0.514 114 D N 0.166 120.637 120.400 0.119 0.000 2.479 114 D HA 0.025 4.649 4.640 -0.026 0.000 0.218 114 D C 0.851 177.175 176.300 0.040 0.000 1.131 114 D CA -0.102 53.955 54.000 0.094 0.000 0.916 114 D CB 0.789 41.685 40.800 0.159 0.000 1.022 114 D HN -0.025 nan 8.370 nan 0.000 0.515 115 S N 0.526 116.221 115.700 -0.007 0.000 2.423 115 S HA -0.169 4.285 4.470 -0.026 0.000 0.231 115 S C 1.747 176.302 174.600 -0.075 0.000 1.014 115 S CA 1.106 59.269 58.200 -0.061 0.000 0.965 115 S CB -0.194 62.978 63.200 -0.046 0.000 0.785 115 S HN 0.450 nan 8.310 nan 0.000 0.495 116 T N -0.065 114.466 114.554 -0.039 0.000 3.067 116 T HA 0.392 4.727 4.350 -0.026 0.000 0.257 116 T C 0.601 175.281 174.700 -0.034 0.000 1.105 116 T CA -0.007 62.070 62.100 -0.038 0.000 1.104 116 T CB -0.432 68.421 68.868 -0.026 0.000 0.925 116 T HN 0.400 nan 8.240 nan 0.000 0.498 117 I N 2.491 123.054 120.570 -0.011 0.000 2.355 117 I HA 0.295 4.449 4.170 -0.026 0.000 0.288 117 I C -0.084 176.025 176.117 -0.013 0.000 0.999 117 I CA -0.685 60.624 61.300 0.014 0.000 1.163 117 I CB 1.749 39.810 38.000 0.100 0.000 1.316 117 I HN -0.073 nan 8.210 nan 0.000 0.454 118 D N 5.102 125.473 120.400 -0.049 0.000 2.339 118 D HA 0.260 4.885 4.640 -0.026 0.000 0.217 118 D C 0.812 177.155 176.300 0.071 0.000 1.050 118 D CA 0.463 54.454 54.000 -0.014 0.000 0.856 118 D CB 0.935 41.716 40.800 -0.033 0.000 0.922 118 D HN 0.786 nan 8.370 nan 0.000 0.518 119 G N -0.265 108.402 108.800 -0.221 0.000 2.356 119 G HA2 0.263 4.207 3.960 -0.026 0.000 0.288 119 G HA3 0.263 4.207 3.960 -0.026 0.000 0.288 119 G C -2.108 172.333 174.900 -0.765 0.000 1.302 119 G CA -0.960 43.613 45.100 -0.878 0.000 0.887 119 G HN 0.025 nan 8.290 nan 0.000 0.521 120 L N -0.316 120.273 121.223 -1.056 0.000 2.354 120 L HA 0.838 5.162 4.340 -0.026 0.000 0.269 120 L C -0.393 176.227 176.870 -0.417 0.000 1.005 120 L CA -0.751 53.744 54.840 -0.576 0.000 0.819 120 L CB 1.943 43.724 42.059 -0.464 0.000 1.311 120 L HN 0.668 nan 8.230 nan 0.000 0.423 121 L N 2.014 123.051 121.223 -0.309 0.000 2.316 121 L HA 0.750 5.074 4.340 -0.026 0.000 0.280 121 L C 0.100 176.777 176.870 -0.322 0.000 1.006 121 L CA -0.236 54.360 54.840 -0.407 0.000 0.836 121 L CB 1.265 42.873 42.059 -0.752 0.000 1.221 121 L HN 0.671 nan 8.230 nan 0.000 0.418 122 G N 4.760 113.449 108.800 -0.185 0.000 2.372 122 G HA2 0.476 4.420 3.960 -0.026 0.000 0.283 122 G HA3 0.476 4.420 3.960 -0.026 0.000 0.283 122 G C -0.009 174.831 174.900 -0.099 0.000 1.177 122 G CA -0.395 44.669 45.100 -0.060 0.000 0.842 122 G HN 0.707 nan 8.290 nan 0.000 0.503 123 L N 1.692 122.878 121.223 -0.062 0.000 3.229 123 L HA 0.312 4.636 4.340 -0.026 0.000 0.286 123 L C 1.526 178.506 176.870 0.182 0.000 1.239 123 L CA -0.289 54.508 54.840 -0.072 0.000 1.035 123 L CB 0.246 42.072 42.059 -0.389 0.000 1.408 123 L HN 0.625 nan 8.230 nan 0.000 0.593 124 A N -0.069 122.862 122.820 0.185 0.000 2.296 124 A HA 0.534 4.838 4.320 -0.026 0.000 0.276 124 A C -0.350 177.163 177.584 -0.119 0.000 1.356 124 A CA -0.090 52.033 52.037 0.144 0.000 0.825 124 A CB 0.061 19.223 19.000 0.270 0.000 1.308 124 A HN 0.062 nan 8.150 nan 0.000 0.515 125 F N -0.777 119.187 119.950 0.023 0.000 2.371 125 F HA 0.291 4.802 4.527 -0.027 0.000 0.329 125 F C 1.728 177.520 175.800 -0.013 0.000 1.107 125 F CA 0.351 58.337 58.000 -0.023 0.000 1.137 125 F CB 1.350 40.273 39.000 -0.128 0.000 1.214 125 F HN 0.417 nan 8.300 nan 0.000 0.536 126 S N -0.082 115.724 115.700 0.177 0.000 2.474 126 S HA -0.160 4.294 4.470 -0.026 0.000 0.235 126 S C 2.160 176.793 174.600 0.055 0.000 0.997 126 S CA 1.191 59.442 58.200 0.084 0.000 0.949 126 S CB -0.303 62.934 63.200 0.061 0.000 0.766 126 S HN 0.853 nan 8.310 nan 0.000 0.517 127 T N 1.663 116.252 114.554 0.058 0.000 2.897 127 T HA 0.015 4.349 4.350 -0.026 0.000 0.271 127 T C 1.213 175.909 174.700 -0.007 0.000 1.084 127 T CA 0.856 62.963 62.100 0.011 0.000 1.123 127 T CB -0.303 68.557 68.868 -0.014 0.000 0.865 127 T HN 0.341 nan 8.240 nan 0.000 0.496 128 L N 0.641 121.863 121.223 -0.002 0.000 2.567 128 L HA 0.258 4.583 4.340 -0.026 0.000 0.225 128 L C 0.952 177.831 176.870 0.015 0.000 1.119 128 L CA -0.369 54.458 54.840 -0.022 0.000 0.871 128 L CB -0.340 41.688 42.059 -0.051 0.000 1.036 128 L HN 0.186 nan 8.230 nan 0.000 0.459 129 N N 0.483 119.197 118.700 0.024 0.000 2.454 129 N HA -0.091 4.633 4.740 -0.026 0.000 0.254 129 N C 1.139 176.672 175.510 0.037 0.000 1.228 129 N CA 0.619 53.686 53.050 0.028 0.000 0.900 129 N CB 0.850 39.347 38.487 0.016 0.000 1.089 129 N HN 0.063 nan 8.380 nan 0.000 0.449 130 T N -0.360 114.232 114.554 0.064 0.000 3.105 130 T HA 0.177 4.511 4.350 -0.026 0.000 0.253 130 T C 0.317 175.092 174.700 0.125 0.000 1.047 130 T CA -0.443 61.713 62.100 0.093 0.000 0.944 130 T CB -0.324 68.628 68.868 0.140 0.000 1.016 130 T HN 0.129 nan 8.240 nan 0.000 0.544 131 V N 3.321 123.297 119.914 0.103 0.000 2.715 131 V HA 0.533 4.637 4.120 -0.026 0.000 0.299 131 V C 0.604 176.740 176.094 0.070 0.000 1.054 131 V CA -0.050 62.319 62.300 0.116 0.000 1.077 131 V CB 0.934 32.793 31.823 0.059 0.000 0.972 131 V HN 0.772 nan 8.190 nan 0.000 0.484 132 S N 5.320 121.062 115.700 0.069 0.000 2.595 132 S HA 0.633 5.087 4.470 -0.026 0.000 0.281 132 S C -2.823 171.793 174.600 0.027 0.000 1.117 132 S CA -1.540 56.681 58.200 0.036 0.000 0.873 132 S CB 2.451 65.667 63.200 0.025 0.000 1.108 132 S HN 0.492 nan 8.310 nan 0.000 0.477 133 P HA 0.275 nan 4.420 nan 0.000 0.246 133 P C -0.786 176.518 177.300 0.007 0.000 1.686 133 P CA 0.166 63.271 63.100 0.007 0.000 0.867 133 P CB -0.543 31.158 31.700 0.001 0.000 1.733 134 Q N -0.147 119.657 119.800 0.007 0.000 2.413 134 Q HA 0.409 4.733 4.340 -0.026 0.000 0.276 134 Q C -0.370 175.630 176.000 0.001 0.000 1.099 134 Q CA -0.899 54.909 55.803 0.008 0.000 0.814 134 Q CB 2.106 30.849 28.738 0.008 0.000 1.379 134 Q HN 0.065 nan 8.270 nan 0.000 0.436 135 Q N 1.121 120.919 119.800 -0.004 0.000 2.306 135 Q HA 0.410 4.735 4.340 -0.026 0.000 0.265 135 Q C -0.851 175.141 176.000 -0.013 0.000 1.022 135 Q CA -0.534 55.261 55.803 -0.014 0.000 0.853 135 Q CB 1.777 30.500 28.738 -0.026 0.000 1.327 135 Q HN 0.371 nan 8.270 nan 0.000 0.449 136 K N 1.134 121.523 120.400 -0.018 0.000 2.237 136 K HA 0.184 4.489 4.320 -0.026 0.000 0.270 136 K C 0.516 177.106 176.600 -0.016 0.000 1.015 136 K CA -0.113 56.164 56.287 -0.017 0.000 0.949 136 K CB 0.442 32.920 32.500 -0.037 0.000 0.976 136 K HN 0.724 nan 8.250 nan 0.000 0.472 137 T N -1.012 113.544 114.554 0.004 0.000 2.748 137 T HA -0.020 4.314 4.350 -0.026 0.000 0.304 137 T C 1.124 175.837 174.700 0.022 0.000 1.041 137 T CA -0.385 61.728 62.100 0.022 0.000 1.033 137 T CB 0.251 69.157 68.868 0.063 0.000 0.995 137 T HN 0.525 nan 8.240 nan 0.000 0.536 138 F N 0.557 120.437 119.950 -0.116 0.000 2.171 138 F HA 0.003 4.514 4.527 -0.026 0.000 0.300 138 F C 1.868 177.642 175.800 -0.043 0.000 1.090 138 F CA 1.175 59.084 58.000 -0.151 0.000 1.293 138 F CB -0.452 38.370 39.000 -0.296 0.000 1.013 138 F HN 0.716 nan 8.300 nan 0.000 0.486 139 F N 0.735 120.649 119.950 -0.061 0.000 2.146 139 F HA -0.215 4.297 4.527 -0.025 0.000 0.298 139 F C 2.115 177.885 175.800 -0.050 0.000 1.096 139 F CA 1.555 59.549 58.000 -0.011 0.000 1.275 139 F CB -0.312 38.766 39.000 0.129 0.000 1.008 139 F HN -0.096 nan 8.300 nan 0.000 0.480 140 D N 0.318 120.645 120.400 -0.121 0.000 2.117 140 D HA -0.186 4.438 4.640 -0.026 0.000 0.197 140 D C 1.746 177.913 176.300 -0.222 0.000 0.987 140 D CA 1.478 55.350 54.000 -0.214 0.000 0.829 140 D CB -0.517 40.235 40.800 -0.079 0.000 0.961 140 D HN 0.392 nan 8.370 nan 0.000 0.460 141 N N -0.354 118.215 118.700 -0.218 0.000 2.309 141 N HA -0.056 4.668 4.740 -0.026 0.000 0.182 141 N C 1.521 176.864 175.510 -0.279 0.000 1.018 141 N CA 0.807 53.723 53.050 -0.224 0.000 0.876 141 N CB 0.112 38.465 38.487 -0.223 0.000 0.972 141 N HN 0.080 nan 8.380 nan 0.000 0.434 142 A N 0.895 123.486 122.820 -0.383 0.000 2.067 142 A HA -0.012 4.293 4.320 -0.026 0.000 0.217 142 A C 1.906 179.380 177.584 -0.182 0.000 1.156 142 A CA 0.857 52.685 52.037 -0.348 0.000 0.683 142 A CB -0.045 18.678 19.000 -0.462 0.000 0.808 142 A HN 0.117 nan 8.150 nan 0.000 0.455 143 K N 0.039 120.303 120.400 -0.225 0.000 2.147 143 K HA -0.050 4.254 4.320 -0.026 0.000 0.205 143 K C 2.122 178.670 176.600 -0.085 0.000 1.049 143 K CA 1.007 57.182 56.287 -0.186 0.000 0.936 143 K CB -0.254 32.066 32.500 -0.300 0.000 0.722 143 K HN 0.447 nan 8.250 nan 0.000 0.446 144 A N 0.932 123.699 122.820 -0.088 0.000 1.972 144 A HA -0.155 4.150 4.320 -0.026 0.000 0.219 144 A C 2.055 179.624 177.584 -0.024 0.000 1.169 144 A CA 2.076 54.083 52.037 -0.050 0.000 0.635 144 A CB -0.350 18.617 19.000 -0.055 0.000 0.810 144 A HN 0.378 nan 8.150 nan 0.000 0.446 145 S N -1.307 114.378 115.700 -0.026 0.000 2.511 145 S HA 0.346 4.800 4.470 -0.026 0.000 0.214 145 S C 0.537 175.161 174.600 0.040 0.000 0.997 145 S CA -0.469 57.731 58.200 0.001 0.000 0.908 145 S CB -0.495 62.697 63.200 -0.012 0.000 0.803 145 S HN 0.331 nan 8.310 nan 0.000 0.504 146 L N 2.599 123.860 121.223 0.064 0.000 2.483 146 L HA 0.107 4.432 4.340 -0.026 0.000 0.276 146 L C 1.116 178.065 176.870 0.131 0.000 1.213 146 L CA -0.299 54.625 54.840 0.141 0.000 0.843 146 L CB 0.277 42.464 42.059 0.213 0.000 1.107 146 L HN 0.102 nan 8.230 nan 0.000 0.487 147 D N 0.154 120.649 120.400 0.157 0.000 2.144 147 D HA -0.083 4.541 4.640 -0.026 0.000 0.199 147 D C 0.513 176.901 176.300 0.146 0.000 0.984 147 D CA 1.174 55.256 54.000 0.137 0.000 0.834 147 D CB 0.240 41.129 40.800 0.148 0.000 0.955 147 D HN 0.358 nan 8.370 nan 0.000 0.465 148 S N -1.084 114.731 115.700 0.192 0.000 2.572 148 S HA 0.356 4.810 4.470 -0.026 0.000 0.274 148 S C -2.741 172.002 174.600 0.237 0.000 1.150 148 S CA -1.310 57.000 58.200 0.184 0.000 0.944 148 S CB 1.934 65.247 63.200 0.188 0.000 1.071 148 S HN -0.248 nan 8.310 nan 0.000 0.479 149 P HA 0.191 nan 4.420 nan 0.000 0.235 149 P C -0.525 177.090 177.300 0.524 0.000 1.765 149 P CA 0.075 63.342 63.100 0.278 0.000 1.034 149 P CB -0.593 31.197 31.700 0.149 0.000 1.984 150 V N -0.732 119.519 119.914 0.562 0.000 3.206 150 V HA 0.894 4.998 4.120 -0.026 0.000 0.305 150 V C -1.353 174.846 176.094 0.175 0.000 1.257 150 V CA -1.585 60.930 62.300 0.357 0.000 1.057 150 V CB 2.478 34.370 31.823 0.114 0.000 1.075 150 V HN 0.144 nan 8.190 nan 0.000 0.443 151 F N -0.345 119.406 119.950 -0.332 0.000 2.622 151 F HA 0.852 5.363 4.527 -0.026 0.000 0.318 151 F C -0.601 174.909 175.800 -0.484 0.000 1.135 151 F CA -0.141 57.483 58.000 -0.627 0.000 1.015 151 F CB 1.148 39.403 39.000 -1.242 0.000 1.275 151 F HN 0.921 nan 8.300 nan 0.000 0.457 152 T N 1.062 115.394 114.554 -0.369 0.000 2.859 152 T HA 0.878 5.212 4.350 -0.026 0.000 0.281 152 T C -0.505 173.981 174.700 -0.356 0.000 1.005 152 T CA -0.378 61.412 62.100 -0.516 0.000 1.025 152 T CB 1.602 70.045 68.868 -0.709 0.000 0.977 152 T HN 1.365 nan 8.240 nan 0.000 0.458 153 A N 2.169 124.732 122.820 -0.428 0.000 2.287 153 A HA 0.607 4.912 4.320 -0.026 0.000 0.317 153 A C -0.407 176.834 177.584 -0.571 0.000 1.220 153 A CA -0.683 51.081 52.037 -0.455 0.000 0.835 153 A CB 0.774 19.699 19.000 -0.125 0.000 1.180 153 A HN 0.837 nan 8.150 nan 0.000 0.500 154 D N 3.383 123.448 120.400 -0.558 0.000 2.441 154 D HA 0.355 4.980 4.640 -0.026 0.000 0.287 154 D C -0.784 175.328 176.300 -0.312 0.000 1.198 154 D CA -0.020 53.800 54.000 -0.300 0.000 0.894 154 D CB 0.085 40.837 40.800 -0.080 0.000 1.070 154 D HN 0.453 nan 8.370 nan 0.000 0.499 155 L N 1.415 122.430 121.223 -0.347 0.000 2.326 155 L HA 0.570 4.895 4.340 -0.026 0.000 0.278 155 L C 1.355 178.141 176.870 -0.141 0.000 1.092 155 L CA -0.777 53.795 54.840 -0.446 0.000 0.810 155 L CB 1.608 43.257 42.059 -0.683 0.000 1.153 155 L HN 0.230 nan 8.230 nan 0.000 0.439 156 G N 1.101 109.902 108.800 0.002 0.000 2.448 156 G HA2 0.219 4.163 3.960 -0.026 0.000 0.285 156 G HA3 0.219 4.163 3.960 -0.026 0.000 0.285 156 G C -1.328 173.651 174.900 0.133 0.000 1.176 156 G CA -0.282 44.879 45.100 0.102 0.000 0.852 156 G HN 0.496 nan 8.290 nan 0.000 0.530 157 Y N 2.355 122.586 120.300 -0.116 0.000 2.556 157 Y HA 0.244 4.782 4.550 -0.020 0.000 0.352 157 Y C 0.747 176.515 175.900 -0.220 0.000 1.006 157 Y CA -0.614 57.266 58.100 -0.366 0.000 1.277 157 Y CB -0.523 37.571 38.460 -0.611 0.000 1.136 157 Y HN 0.780 nan 8.280 nan 0.000 0.523 158 H N 2.501 121.294 119.070 -0.462 0.000 2.741 158 H HA -0.184 4.356 4.556 -0.027 0.000 0.305 158 H C -0.255 174.945 175.328 -0.213 0.000 1.169 158 H CA 0.774 56.570 56.048 -0.420 0.000 1.144 158 H CB -1.450 27.937 29.762 -0.624 0.000 1.397 158 H HN 0.737 nan 8.280 nan 0.000 0.409 163 G N -0.981 107.830 108.800 0.019 0.000 3.021 163 G HA2 0.744 4.689 3.960 -0.026 0.000 0.290 163 G HA3 0.744 4.689 3.960 -0.026 0.000 0.290 163 G C -1.661 173.181 174.900 -0.096 0.000 1.291 163 G CA -0.555 44.509 45.100 -0.061 0.000 0.834 163 G HN 0.629 nan 8.290 nan 0.000 0.564 164 T N -0.267 114.178 114.554 -0.182 0.000 2.912 164 T HA 0.530 4.865 4.350 -0.026 0.000 0.299 164 T C -1.829 172.670 174.700 -0.335 0.000 1.052 164 T CA -0.148 61.870 62.100 -0.136 0.000 0.996 164 T CB 1.611 70.472 68.868 -0.013 0.000 1.070 164 T HN 0.303 nan 8.240 nan 0.000 0.465 165 Y N 1.935 122.202 120.300 -0.055 0.000 2.328 165 Y HA 0.436 4.971 4.550 -0.024 0.000 0.337 165 Y C 0.685 176.595 175.900 0.018 0.000 0.966 165 Y CA -0.708 57.358 58.100 -0.056 0.000 1.136 165 Y CB 1.177 39.660 38.460 0.037 0.000 1.170 165 Y HN 0.574 nan 8.280 nan 0.000 0.470 166 N N 2.991 121.689 118.700 -0.004 0.000 2.361 166 N HA 0.517 5.241 4.740 -0.026 0.000 0.302 166 N C -1.733 173.687 175.510 -0.150 0.000 1.074 166 N CA -0.671 52.382 53.050 0.005 0.000 0.850 166 N CB 1.301 39.542 38.487 -0.410 0.000 1.228 166 N HN 0.293 nan 8.380 nan 0.000 0.491 167 F N 0.594 120.727 119.950 0.305 0.000 2.449 167 F HA 0.451 4.963 4.527 -0.025 0.000 0.342 167 F C 1.161 177.219 175.800 0.431 0.000 1.127 167 F CA -0.311 57.898 58.000 0.349 0.000 0.975 167 F CB 1.850 41.070 39.000 0.368 0.000 1.146 167 F HN 0.713 nan 8.300 nan 0.000 0.444 168 G N 2.826 111.917 108.800 0.485 0.000 2.176 168 G HA2 -0.241 3.703 3.960 -0.026 0.000 0.232 168 G HA3 -0.241 3.703 3.960 -0.026 0.000 0.232 168 G C -0.340 174.853 174.900 0.488 0.000 0.986 168 G CA 0.098 45.476 45.100 0.463 0.000 0.643 168 G HN 0.909 nan 8.290 nan 0.000 0.522 169 F N -1.492 118.574 119.950 0.193 0.000 2.686 169 F HA 0.807 5.318 4.527 -0.026 0.000 0.311 169 F C -0.923 174.982 175.800 0.176 0.000 1.128 169 F CA -2.031 56.067 58.000 0.164 0.000 0.946 169 F CB 1.065 40.154 39.000 0.148 0.000 1.336 169 F HN -0.012 nan 8.300 nan 0.000 0.457 170 I N 2.193 122.830 120.570 0.111 0.000 2.355 170 I HA 0.207 4.362 4.170 -0.026 0.000 0.288 170 I C -0.909 175.317 176.117 0.183 0.000 0.999 170 I CA -0.505 60.845 61.300 0.082 0.000 1.163 170 I CB 1.297 39.412 38.000 0.192 0.000 1.316 170 I HN 0.544 nan 8.210 nan 0.000 0.454 171 D N 5.065 125.524 120.400 0.099 0.000 2.402 171 D HA 0.019 4.643 4.640 -0.026 0.000 0.235 171 D C 1.434 177.711 176.300 -0.038 0.000 1.226 171 D CA -0.103 53.986 54.000 0.149 0.000 0.918 171 D CB 1.017 41.914 40.800 0.161 0.000 1.043 171 D HN 0.662 nan 8.370 nan 0.000 0.506 172 T N -0.386 114.143 114.554 -0.042 0.000 3.098 172 T HA -0.159 4.175 4.350 -0.026 0.000 0.266 172 T C 1.555 175.954 174.700 -0.502 0.000 1.145 172 T CA 1.338 63.260 62.100 -0.297 0.000 1.092 172 T CB -0.364 68.415 68.868 -0.149 0.000 0.908 172 T HN 0.367 nan 8.240 nan 0.000 0.526 173 T N -1.718 112.665 114.554 -0.286 0.000 3.067 173 T HA 0.464 4.798 4.350 -0.026 0.000 0.257 173 T C 2.096 176.631 174.700 -0.275 0.000 1.105 173 T CA 0.356 62.310 62.100 -0.244 0.000 1.104 173 T CB -0.288 68.520 68.868 -0.100 0.000 0.925 173 T HN 0.445 nan 8.240 nan 0.000 0.498 174 A N 0.624 123.242 122.820 -0.337 0.000 2.123 174 A HA 0.419 4.724 4.320 -0.026 0.000 0.214 174 A C 0.700 178.133 177.584 -0.251 0.000 1.152 174 A CA 0.058 51.949 52.037 -0.244 0.000 0.728 174 A CB -0.425 18.447 19.000 -0.213 0.000 0.814 174 A HN 0.827 nan 8.150 nan 0.000 0.464 175 Y N -3.826 116.202 120.300 -0.453 0.000 2.665 175 Y HA 0.778 5.310 4.550 -0.029 0.000 0.336 175 Y C -0.349 175.430 175.900 -0.201 0.000 1.085 175 Y CA -1.314 56.598 58.100 -0.313 0.000 1.096 175 Y CB 0.427 38.638 38.460 -0.415 0.000 1.301 175 Y HN -0.211 nan 8.280 nan 0.000 0.493 176 T N 1.264 115.839 114.554 0.035 0.000 2.888 176 T HA 0.610 4.944 4.350 -0.026 0.000 0.284 176 T C 0.350 175.104 174.700 0.090 0.000 1.017 176 T CA 0.349 62.432 62.100 -0.028 0.000 1.022 176 T CB 0.984 69.836 68.868 -0.027 0.000 1.013 176 T HN 1.482 nan 8.240 nan 0.000 0.465 177 G N 2.710 111.525 108.800 0.025 0.000 2.528 177 G HA2 -0.173 3.771 3.960 -0.026 0.000 0.262 177 G HA3 -0.173 3.771 3.960 -0.026 0.000 0.262 177 G C -0.114 174.870 174.900 0.139 0.000 1.200 177 G CA -0.076 45.052 45.100 0.047 0.000 0.951 177 G HN 1.455 nan 8.290 nan 0.000 0.566 178 S N -0.792 114.963 115.700 0.091 0.000 2.600 178 S HA 0.767 5.221 4.470 -0.026 0.000 0.300 178 S C -0.119 174.435 174.600 -0.076 0.000 1.087 178 S CA -0.676 57.575 58.200 0.085 0.000 0.965 178 S CB 2.088 65.311 63.200 0.038 0.000 1.089 178 S HN 0.938 nan 8.310 nan 0.000 0.496 179 I N 1.948 122.395 120.570 -0.205 0.000 2.416 179 I HA 0.200 4.355 4.170 -0.026 0.000 0.288 179 I C 0.128 176.001 176.117 -0.407 0.000 1.051 179 I CA 0.064 61.097 61.300 -0.445 0.000 1.375 179 I CB 0.800 38.418 38.000 -0.637 0.000 1.407 179 I HN 0.581 nan 8.210 nan 0.000 0.516 180 T N 6.011 120.336 114.554 -0.381 0.000 2.744 180 T HA 0.382 4.716 4.350 -0.026 0.000 0.291 180 T C -0.522 173.954 174.700 -0.372 0.000 0.957 180 T CA -0.247 61.697 62.100 -0.260 0.000 1.002 180 T CB 0.168 68.953 68.868 -0.139 0.000 0.919 180 T HN 0.143 nan 8.240 nan 0.000 0.468 181 Y N 1.550 121.826 120.300 -0.040 0.000 2.310 181 Y HA 0.550 5.086 4.550 -0.024 0.000 0.326 181 Y C 1.064 176.967 175.900 0.006 0.000 1.151 181 Y CA -0.417 57.659 58.100 -0.040 0.000 1.195 181 Y CB 1.583 40.024 38.460 -0.032 0.000 1.210 181 Y HN 0.473 nan 8.280 nan 0.000 0.483 182 T N 1.360 116.016 114.554 0.170 0.000 2.903 182 T HA 0.760 5.095 4.350 -0.026 0.000 0.299 182 T C -0.138 174.686 174.700 0.207 0.000 1.093 182 T CA -0.494 61.712 62.100 0.176 0.000 1.002 182 T CB 0.760 69.735 68.868 0.179 0.000 1.127 182 T HN 0.846 nan 8.240 nan 0.000 0.488 183 A N 2.047 124.993 122.820 0.210 0.000 2.311 183 A HA 0.726 5.031 4.320 -0.026 0.000 0.272 183 A C 0.347 178.084 177.584 0.254 0.000 1.438 183 A CA -0.141 52.013 52.037 0.195 0.000 0.819 183 A CB -0.248 18.842 19.000 0.150 0.000 1.336 183 A HN 0.977 nan 8.150 nan 0.000 0.528 184 S N -2.337 113.448 115.700 0.141 0.000 2.668 184 S HA 0.432 4.886 4.470 -0.026 0.000 0.277 184 S C 0.054 174.629 174.600 -0.041 0.000 1.170 184 S CA 0.163 58.391 58.200 0.046 0.000 0.994 184 S CB 0.967 64.218 63.200 0.084 0.000 1.051 184 S HN 1.315 nan 8.310 nan 0.000 0.484 185 T N 1.726 116.154 114.554 -0.209 0.000 3.163 185 T HA 0.259 4.593 4.350 -0.026 0.000 0.252 185 T C 1.348 175.916 174.700 -0.220 0.000 1.056 185 T CA -0.156 61.702 62.100 -0.404 0.000 0.947 185 T CB 0.002 68.375 68.868 -0.826 0.000 1.016 185 T HN 0.467 nan 8.240 nan 0.000 0.554 186 K N 1.677 122.017 120.400 -0.100 0.000 2.113 186 K HA -0.030 4.274 4.320 -0.026 0.000 0.208 186 K C 2.214 178.786 176.600 -0.047 0.000 1.047 186 K CA 1.460 57.713 56.287 -0.058 0.000 0.928 186 K CB -0.119 32.375 32.500 -0.011 0.000 0.716 186 K HN 0.404 nan 8.250 nan 0.000 0.446 187 Q N -1.874 117.917 119.800 -0.016 0.000 2.219 187 Q HA 0.147 4.472 4.340 -0.026 0.000 0.209 187 Q C 0.240 176.090 176.000 -0.251 0.000 0.854 187 Q CA 0.487 56.265 55.803 -0.041 0.000 0.960 187 Q CB 1.109 29.932 28.738 0.142 0.000 1.116 187 Q HN 0.541 nan 8.270 nan 0.000 0.500 188 G N 0.690 109.379 108.800 -0.187 0.000 2.176 188 G HA2 -0.272 3.672 3.960 -0.026 0.000 0.253 188 G HA3 -0.272 3.672 3.960 -0.026 0.000 0.253 188 G C -0.048 174.846 174.900 -0.010 0.000 0.979 188 G CA -0.069 44.930 45.100 -0.167 0.000 0.641 188 G HN 0.308 nan 8.290 nan 0.000 0.530 189 F N -1.293 118.817 119.950 0.267 0.000 2.408 189 F HA 0.616 5.128 4.527 -0.025 0.000 0.325 189 F C 0.656 176.701 175.800 0.409 0.000 1.082 189 F CA -1.359 56.850 58.000 0.348 0.000 1.032 189 F CB 0.708 39.895 39.000 0.311 0.000 1.259 189 F HN 0.010 nan 8.300 nan 0.000 0.503 190 W N 2.223 123.977 121.300 0.756 0.000 1.839 190 W HA 0.167 4.812 4.660 -0.025 0.000 0.489 190 W C 0.040 176.907 176.519 0.580 0.000 0.789 190 W CA -0.034 57.700 57.345 0.648 0.000 1.900 190 W CB -0.345 29.453 29.460 0.563 0.000 1.773 190 W HN 0.275 nan 8.180 nan 0.000 0.251 191 E N 3.987 124.572 120.200 0.643 0.000 2.156 191 E HA 0.252 4.586 4.350 -0.026 0.000 0.279 191 E C -0.287 176.627 176.600 0.524 0.000 0.965 191 E CA -0.669 56.042 56.400 0.518 0.000 0.789 191 E CB 1.096 31.016 29.700 0.366 0.000 1.098 191 E HN 0.362 nan 8.360 nan 0.000 0.397 192 W N 2.186 123.626 121.300 0.234 0.000 3.038 192 W HA 0.526 5.169 4.660 -0.029 0.000 0.347 192 W C -1.652 174.952 176.519 0.142 0.000 1.219 192 W CA -1.045 56.404 57.345 0.174 0.000 1.142 192 W CB 0.567 30.127 29.460 0.168 0.000 1.484 192 W HN 0.220 nan 8.180 nan 0.000 0.586 193 T N 2.001 116.610 114.554 0.091 0.000 2.833 193 T HA 0.276 4.610 4.350 -0.026 0.000 0.297 193 T C -0.254 174.369 174.700 -0.128 0.000 1.015 193 T CA -0.215 61.787 62.100 -0.162 0.000 0.963 193 T CB 1.350 70.231 68.868 0.022 0.000 0.955 193 T HN 0.512 nan 8.240 nan 0.000 0.449 194 S N 1.843 117.222 115.700 -0.535 0.000 2.576 194 S HA 0.205 4.659 4.470 -0.026 0.000 0.276 194 S C 1.534 176.217 174.600 0.137 0.000 1.339 194 S CA -0.314 57.824 58.200 -0.104 0.000 1.039 194 S CB 0.443 63.574 63.200 -0.115 0.000 0.902 194 S HN 0.815 nan 8.310 nan 0.000 0.516 195 T N 1.315 116.033 114.554 0.273 0.000 3.107 195 T HA 0.539 4.874 4.350 -0.026 0.000 0.249 195 T C 0.953 175.847 174.700 0.324 0.000 1.096 195 T CA 0.220 62.483 62.100 0.271 0.000 1.012 195 T CB -0.270 68.760 68.868 0.270 0.000 0.977 195 T HN 1.173 nan 8.240 nan 0.000 0.527 196 G N 0.717 109.680 108.800 0.271 0.000 2.339 196 G HA2 0.406 4.351 3.960 -0.026 0.000 0.275 196 G HA3 0.406 4.351 3.960 -0.026 0.000 0.275 196 G C -1.959 172.818 174.900 -0.204 0.000 1.323 196 G CA -0.486 44.543 45.100 -0.119 0.000 0.927 196 G HN 0.834 nan 8.290 nan 0.000 0.486 197 Y N -2.111 117.604 120.300 -0.974 0.000 2.624 197 Y HA 0.889 5.423 4.550 -0.027 0.000 0.334 197 Y C -0.484 175.009 175.900 -0.678 0.000 1.155 197 Y CA -0.879 56.850 58.100 -0.618 0.000 1.046 197 Y CB 1.092 39.353 38.460 -0.332 0.000 1.316 197 Y HN 1.931 nan 8.280 nan 0.000 0.457 198 A N 1.603 124.128 122.820 -0.491 0.000 2.498 198 A HA 0.812 5.116 4.320 -0.026 0.000 0.298 198 A C -1.917 175.530 177.584 -0.228 0.000 1.075 198 A CA -0.902 50.917 52.037 -0.364 0.000 0.714 198 A CB 1.711 20.617 19.000 -0.156 0.000 1.299 198 A HN 0.868 nan 8.150 nan 0.000 0.407 199 V N 2.231 122.108 119.914 -0.061 0.000 2.398 199 V HA 0.610 4.715 4.120 -0.026 0.000 0.286 199 V C 1.343 177.423 176.094 -0.024 0.000 1.026 199 V CA 0.746 63.079 62.300 0.056 0.000 0.868 199 V CB 0.330 32.214 31.823 0.101 0.000 0.982 199 V HN 2.097 nan 8.190 nan 0.000 0.443 200 G N 5.101 113.897 108.800 -0.005 0.000 2.672 200 G HA2 -0.347 3.597 3.960 -0.026 0.000 0.324 200 G HA3 -0.347 3.597 3.960 -0.026 0.000 0.324 200 G C 0.929 175.797 174.900 -0.052 0.000 1.286 200 G CA 0.836 45.912 45.100 -0.040 0.000 1.004 200 G HN 1.564 nan 8.290 nan 0.000 0.548 201 S N 0.755 116.422 115.700 -0.056 0.000 2.582 201 S HA 0.563 5.018 4.470 -0.026 0.000 0.234 201 S C 1.376 175.944 174.600 -0.054 0.000 0.961 201 S CA 0.721 58.889 58.200 -0.053 0.000 0.953 201 S CB 0.594 63.766 63.200 -0.047 0.000 0.800 201 S HN 1.518 nan 8.310 nan 0.000 0.471 202 G N 1.281 110.044 108.800 -0.061 0.000 2.992 202 G HA2 0.523 4.468 3.960 -0.026 0.000 0.195 202 G HA3 0.523 4.468 3.960 -0.026 0.000 0.195 202 G C -0.312 174.545 174.900 -0.071 0.000 2.032 202 G CA -0.336 44.725 45.100 -0.064 0.000 0.831 202 G HN 0.429 nan 8.290 nan 0.000 0.647 203 F N -0.862 118.960 119.950 -0.213 0.000 2.782 203 F HA 0.723 5.232 4.527 -0.031 0.000 0.366 203 F C -0.486 175.151 175.800 -0.272 0.000 1.171 203 F CA -0.971 56.870 58.000 -0.266 0.000 1.064 203 F CB 2.137 41.024 39.000 -0.189 0.000 1.449 203 F HN 0.287 nan 8.300 nan 0.000 0.520 204 S N 1.473 117.071 115.700 -0.170 0.000 2.779 204 S HA 0.523 4.977 4.470 -0.026 0.000 0.293 204 S C -1.331 173.259 174.600 -0.017 0.000 1.150 204 S CA -0.251 57.954 58.200 0.008 0.000 1.057 204 S CB 0.673 63.956 63.200 0.138 0.000 1.021 204 S HN 0.862 nan 8.310 nan 0.000 0.485 205 T N 3.124 117.676 114.554 -0.003 0.000 3.105 205 T HA 0.477 4.812 4.350 -0.026 0.000 0.321 205 T C -0.797 173.941 174.700 0.064 0.000 1.135 205 T CA -0.383 61.743 62.100 0.043 0.000 1.053 205 T CB 1.284 70.194 68.868 0.070 0.000 1.133 205 T HN 0.414 nan 8.240 nan 0.000 0.463 206 S N 4.549 120.280 115.700 0.053 0.000 2.498 206 S HA 0.429 4.883 4.470 -0.026 0.000 0.281 206 S C 0.209 174.819 174.600 0.017 0.000 1.265 206 S CA -0.267 57.958 58.200 0.041 0.000 1.071 206 S CB -0.316 62.904 63.200 0.034 0.000 0.894 206 S HN 0.552 nan 8.310 nan 0.000 0.491 212 G N 1.424 110.128 108.800 -0.160 0.000 2.687 212 G HA2 0.680 4.625 3.960 -0.026 0.000 0.291 212 G HA3 0.680 4.625 3.960 -0.026 0.000 0.291 212 G C -1.116 173.869 174.900 0.142 0.000 1.420 212 G CA -0.742 44.369 45.100 0.018 0.000 0.796 212 G HN 0.597 nan 8.290 nan 0.000 0.485 213 I N -2.073 118.673 120.570 0.295 0.000 2.569 213 I HA 0.859 5.013 4.170 -0.026 0.000 0.296 213 I C 0.132 176.591 176.117 0.570 0.000 1.028 213 I CA -1.276 60.280 61.300 0.427 0.000 1.082 213 I CB 2.419 40.515 38.000 0.159 0.000 1.264 213 I HN 0.704 nan 8.210 nan 0.000 0.429 214 A N 3.772 126.991 122.820 0.665 0.000 2.310 214 A HA 0.433 4.737 4.320 -0.026 0.000 0.300 214 A C -0.722 177.140 177.584 0.462 0.000 1.269 214 A CA -0.080 52.288 52.037 0.552 0.000 0.909 214 A CB -0.171 19.055 19.000 0.376 0.000 1.144 214 A HN 0.736 nan 8.150 nan 0.000 0.540 215 D N 2.644 123.263 120.400 0.365 0.000 2.462 215 D HA 0.254 4.878 4.640 -0.026 0.000 0.245 215 D C 1.432 177.883 176.300 0.252 0.000 1.122 215 D CA 0.276 54.449 54.000 0.287 0.000 0.864 215 D CB 1.186 42.113 40.800 0.211 0.000 1.098 215 D HN 0.471 nan 8.370 nan 0.000 0.541 216 T N -0.011 114.680 114.554 0.229 0.000 2.977 216 T HA -0.025 4.310 4.350 -0.026 0.000 0.271 216 T C 1.641 176.471 174.700 0.218 0.000 1.105 216 T CA 0.840 63.065 62.100 0.209 0.000 1.116 216 T CB -0.009 68.983 68.868 0.206 0.000 0.878 216 T HN 0.327 nan 8.240 nan 0.000 0.509 217 G N 0.256 109.176 108.800 0.199 0.000 3.042 217 G HA2 0.292 4.236 3.960 -0.026 0.000 0.212 217 G HA3 0.292 4.236 3.960 -0.026 0.000 0.212 217 G C 0.228 175.230 174.900 0.170 0.000 1.166 217 G CA -0.187 45.020 45.100 0.177 0.000 0.767 217 G HN 0.497 nan 8.290 nan 0.000 0.546 218 T N 0.003 114.669 114.554 0.188 0.000 2.823 218 T HA 0.374 4.709 4.350 -0.026 0.000 0.279 218 T C 1.302 176.128 174.700 0.211 0.000 0.998 218 T CA -0.358 61.852 62.100 0.184 0.000 0.994 218 T CB 1.982 70.954 68.868 0.174 0.000 0.960 218 T HN -0.035 nan 8.240 nan 0.000 0.448 219 T N 2.929 117.599 114.554 0.193 0.000 2.770 219 T HA 0.143 4.477 4.350 -0.026 0.000 0.263 219 T C 0.969 175.725 174.700 0.093 0.000 1.039 219 T CA 0.924 63.124 62.100 0.166 0.000 1.142 219 T CB -0.055 68.868 68.868 0.091 0.000 0.868 219 T HN 0.307 nan 8.240 nan 0.000 0.435 220 L N 0.301 121.550 121.223 0.044 0.000 2.492 220 L HA 0.588 4.912 4.340 -0.026 0.000 0.263 220 L C -0.654 176.106 176.870 -0.184 0.000 1.062 220 L CA -1.255 53.467 54.840 -0.197 0.000 0.817 220 L CB 0.720 42.485 42.059 -0.489 0.000 1.441 220 L HN 0.092 nan 8.230 nan 0.000 0.493 221 L N 0.787 121.766 121.223 -0.407 0.000 2.277 221 L HA 0.376 4.700 4.340 -0.026 0.000 0.284 221 L C -1.364 175.164 176.870 -0.571 0.000 1.028 221 L CA -0.023 54.589 54.840 -0.381 0.000 0.835 221 L CB 0.202 42.038 42.059 -0.372 0.000 1.215 221 L HN 0.179 nan 8.230 nan 0.000 0.425 222 Y N 5.845 125.972 120.300 -0.289 0.000 2.342 222 Y HA 0.602 5.138 4.550 -0.024 0.000 0.338 222 Y C -0.116 175.576 175.900 -0.347 0.000 0.965 222 Y CA -0.393 57.557 58.100 -0.250 0.000 1.159 222 Y CB 1.250 39.615 38.460 -0.157 0.000 1.157 222 Y HN 0.462 nan 8.280 nan 0.000 0.486 223 L N 5.204 126.292 121.223 -0.225 0.000 2.279 223 L HA 0.629 4.953 4.340 -0.026 0.000 0.262 223 L C -2.379 174.396 176.870 -0.157 0.000 1.019 223 L CA -2.679 51.993 54.840 -0.281 0.000 0.823 223 L CB 2.369 44.185 42.059 -0.405 0.000 1.358 223 L HN 0.338 nan 8.230 nan 0.000 0.432 224 P HA 0.004 nan 4.420 nan 0.000 0.268 224 P C 0.043 177.305 177.300 -0.063 0.000 1.208 224 P CA 0.006 63.057 63.100 -0.082 0.000 0.777 224 P CB 0.651 32.304 31.700 -0.079 0.000 0.875 225 A N 3.118 125.934 122.820 -0.007 0.000 1.884 225 A HA -0.249 4.056 4.320 -0.026 0.000 0.219 225 A C 2.048 179.652 177.584 0.034 0.000 1.197 225 A CA 3.052 55.114 52.037 0.042 0.000 0.637 225 A CB -2.208 16.824 19.000 0.053 0.000 0.827 225 A HN 0.657 nan 8.150 nan 0.000 0.450 226 T N -2.817 111.742 114.554 0.008 0.000 2.951 226 T HA -0.036 4.299 4.350 -0.026 0.000 0.268 226 T C 1.657 176.334 174.700 -0.039 0.000 1.073 226 T CA 1.333 63.440 62.100 0.012 0.000 1.134 226 T CB -0.649 68.231 68.868 0.021 0.000 0.884 226 T HN 0.100 nan 8.240 nan 0.000 0.479 227 V N 1.493 121.323 119.914 -0.140 0.000 2.307 227 V HA -0.119 3.985 4.120 -0.026 0.000 0.245 227 V C 2.940 178.889 176.094 -0.240 0.000 1.045 227 V CA 1.378 63.476 62.300 -0.338 0.000 1.024 227 V CB -0.793 30.705 31.823 -0.541 0.000 0.651 227 V HN 0.385 nan 8.190 nan 0.000 0.449 228 V N -0.323 119.477 119.914 -0.190 0.000 2.392 228 V HA -0.270 3.835 4.120 -0.026 0.000 0.249 228 V C 2.666 178.706 176.094 -0.090 0.000 1.059 228 V CA 2.342 64.538 62.300 -0.173 0.000 1.051 228 V CB -0.744 31.050 31.823 -0.049 0.000 0.658 228 V HN 0.589 nan 8.190 nan 0.000 0.455 229 S N -0.262 115.447 115.700 0.016 0.000 2.368 229 S HA -0.193 4.262 4.470 -0.026 0.000 0.225 229 S C 2.181 176.806 174.600 0.043 0.000 1.030 229 S CA 1.565 59.819 58.200 0.089 0.000 0.999 229 S CB -0.360 62.922 63.200 0.136 0.000 0.844 229 S HN 0.633 nan 8.310 nan 0.000 0.459 230 A N -0.079 122.756 122.820 0.026 0.000 1.940 230 A HA -0.109 4.195 4.320 -0.026 0.000 0.219 230 A C 1.992 179.570 177.584 -0.009 0.000 1.176 230 A CA 1.805 53.869 52.037 0.045 0.000 0.631 230 A CB -1.090 17.990 19.000 0.133 0.000 0.814 230 A HN 0.776 nan 8.150 nan 0.000 0.446 231 Y N -1.294 118.873 120.300 -0.221 0.000 2.133 231 Y HA -0.215 4.317 4.550 -0.030 0.000 0.287 231 Y C 2.057 177.656 175.900 -0.501 0.000 1.134 231 Y CA 1.949 59.799 58.100 -0.417 0.000 1.133 231 Y CB -0.418 37.599 38.460 -0.738 0.000 0.987 231 Y HN 0.425 nan 8.280 nan 0.000 0.502 232 W N -0.144 121.033 121.300 -0.206 0.000 2.595 232 W HA 0.055 4.703 4.660 -0.020 0.000 0.257 232 W C 2.434 178.834 176.519 -0.198 0.000 1.267 232 W CA 0.658 57.831 57.345 -0.285 0.000 1.300 232 W CB -0.309 28.877 29.460 -0.456 0.000 1.120 232 W HN 0.146 nan 8.180 nan 0.000 0.618 233 A N 0.005 122.835 122.820 0.017 0.000 2.070 233 A HA -0.196 4.108 4.320 -0.026 0.000 0.220 233 A C 1.863 179.415 177.584 -0.053 0.000 1.159 233 A CA 1.147 53.193 52.037 0.015 0.000 0.656 233 A CB -0.292 18.716 19.000 0.013 0.000 0.800 233 A HN 0.259 nan 8.150 nan 0.000 0.453 234 Q N -0.547 119.146 119.800 -0.178 0.000 2.360 234 Q HA 0.161 4.485 4.340 -0.026 0.000 0.202 234 Q C -0.469 175.422 176.000 -0.181 0.000 0.915 234 Q CA 0.282 55.966 55.803 -0.199 0.000 0.943 234 Q CB 0.427 28.985 28.738 -0.300 0.000 1.064 234 Q HN 0.395 nan 8.270 nan 0.000 0.511 235 V N 2.334 122.176 119.914 -0.120 0.000 2.334 235 V HA 0.202 4.306 4.120 -0.026 0.000 0.281 235 V C 0.317 176.454 176.094 0.072 0.000 1.016 235 V CA -0.800 61.489 62.300 -0.018 0.000 0.832 235 V CB 1.280 33.138 31.823 0.058 0.000 0.999 235 V HN 0.158 nan 8.190 nan 0.000 0.439 236 S N 2.928 118.664 115.700 0.060 0.000 2.576 236 S HA 0.570 5.024 4.470 -0.026 0.000 0.276 236 S C 0.789 175.458 174.600 0.114 0.000 1.339 236 S CA 0.247 58.493 58.200 0.077 0.000 1.039 236 S CB 1.138 64.372 63.200 0.056 0.000 0.902 236 S HN 2.310 nan 8.310 nan 0.000 0.516 237 G N 1.816 110.682 108.800 0.110 0.000 2.734 237 G HA2 0.053 3.998 3.960 -0.026 0.000 0.277 237 G HA3 0.053 3.998 3.960 -0.026 0.000 0.277 237 G C -0.457 174.543 174.900 0.167 0.000 1.099 237 G CA -0.185 44.991 45.100 0.125 0.000 1.218 237 G HN 1.596 nan 8.290 nan 0.000 0.554 238 K N -2.257 118.208 120.400 0.109 0.000 3.468 238 K HA 0.401 4.706 4.320 -0.026 0.000 0.426 238 K C -0.711 175.819 176.600 -0.117 0.000 1.188 238 K CA -0.389 55.928 56.287 0.051 0.000 0.959 238 K CB -0.227 32.285 32.500 0.021 0.000 1.283 238 K HN 0.948 nan 8.250 nan 0.000 0.450 239 S N 0.748 116.269 115.700 -0.300 0.000 2.528 239 S HA 0.347 4.801 4.470 -0.026 0.000 0.277 239 S C -0.630 173.822 174.600 -0.248 0.000 1.297 239 S CA -0.108 57.763 58.200 -0.548 0.000 1.052 239 S CB 0.662 63.461 63.200 -0.668 0.000 0.917 239 S HN 0.568 nan 8.310 nan 0.000 0.492 240 S N 3.758 119.343 115.700 -0.191 0.000 2.530 240 S HA 0.355 4.810 4.470 -0.026 0.000 0.322 240 S C 1.034 175.595 174.600 -0.066 0.000 1.085 240 S CA -0.732 57.416 58.200 -0.087 0.000 1.096 240 S CB 1.240 64.421 63.200 -0.033 0.000 0.988 240 S HN 0.699 nan 8.310 nan 0.000 0.466 241 S N 3.233 118.897 115.700 -0.058 0.000 2.382 241 S HA -0.111 4.343 4.470 -0.026 0.000 0.228 241 S C 2.116 176.700 174.600 -0.025 0.000 1.027 241 S CA 1.830 60.005 58.200 -0.041 0.000 0.991 241 S CB -0.272 62.906 63.200 -0.036 0.000 0.823 241 S HN 0.943 nan 8.310 nan 0.000 0.469 242 S N 0.633 116.319 115.700 -0.023 0.000 2.395 242 S HA 0.024 4.479 4.470 -0.026 0.000 0.225 242 S C 1.751 176.337 174.600 -0.022 0.000 1.027 242 S CA 0.850 59.037 58.200 -0.021 0.000 0.965 242 S CB -0.375 62.813 63.200 -0.020 0.000 0.812 242 S HN 0.329 nan 8.310 nan 0.000 0.482 243 V N 1.021 120.929 119.914 -0.011 0.000 2.878 243 V HA 0.396 4.500 4.120 -0.026 0.000 0.250 243 V C 1.709 177.797 176.094 -0.010 0.000 1.075 243 V CA 0.614 62.903 62.300 -0.018 0.000 1.096 243 V CB -1.070 30.771 31.823 0.030 0.000 0.724 243 V HN 0.784 nan 8.190 nan 0.000 0.467 244 G N -0.437 108.390 108.800 0.044 0.000 2.215 244 G HA2 0.306 4.251 3.960 -0.026 0.000 0.198 244 G HA3 0.306 4.251 3.960 -0.026 0.000 0.198 244 G C 0.226 175.241 174.900 0.192 0.000 1.047 244 G CA -0.180 44.962 45.100 0.069 0.000 0.747 244 G HN 1.387 nan 8.290 nan 0.000 0.495 245 G N -1.742 107.151 108.800 0.155 0.000 2.327 245 G HA2 0.515 4.460 3.960 -0.026 0.000 0.291 245 G HA3 0.515 4.460 3.960 -0.026 0.000 0.291 245 G C -0.826 173.971 174.900 -0.172 0.000 1.290 245 G CA -0.609 44.522 45.100 0.052 0.000 0.857 245 G HN 0.746 nan 8.290 nan 0.000 0.520 246 Y N 0.354 120.422 120.300 -0.386 0.000 2.465 246 Y HA 0.409 4.945 4.550 -0.023 0.000 0.331 246 Y C 1.282 176.847 175.900 -0.559 0.000 1.102 246 Y CA 0.472 58.204 58.100 -0.613 0.000 1.358 246 Y CB 1.097 38.776 38.460 -1.301 0.000 1.213 246 Y HN 0.588 nan 8.280 nan 0.000 0.525 247 V N 2.305 122.133 119.914 -0.142 0.000 3.113 247 V HA 0.909 5.014 4.120 -0.026 0.000 0.316 247 V C -0.883 175.299 176.094 0.147 0.000 1.125 247 V CA -1.277 61.030 62.300 0.010 0.000 1.026 247 V CB 2.219 34.062 31.823 0.033 0.000 1.080 247 V HN 0.676 nan 8.190 nan 0.000 0.444 248 F N -1.343 118.586 119.950 -0.036 0.000 2.799 248 F HA 0.874 5.388 4.527 -0.023 0.000 0.316 248 F C -3.338 172.501 175.800 0.066 0.000 1.155 248 F CA -2.288 55.725 58.000 0.022 0.000 0.916 248 F CB 0.637 39.672 39.000 0.058 0.000 1.294 248 F HN 0.437 nan 8.300 nan 0.000 0.447 249 P HA 0.129 nan 4.420 nan 0.000 0.267 249 P C 0.498 177.805 177.300 0.011 0.000 1.209 249 P CA -0.038 63.077 63.100 0.025 0.000 0.763 249 P CB 0.776 32.560 31.700 0.141 0.000 0.816 250 c N 1.910 120.433 118.600 -0.129 0.000 2.409 250 c HA -0.120 4.434 4.570 -0.026 0.000 0.288 250 c C 2.578 176.748 174.090 0.133 0.000 1.395 250 c CA 1.589 57.898 56.329 -0.032 0.000 1.792 250 c CB -1.719 40.757 42.510 -0.057 0.000 1.847 250 c HN 0.594 nan 8.230 nan 0.000 0.534 251 S N 1.462 117.237 115.700 0.125 0.000 2.383 251 S HA 0.053 4.507 4.470 -0.026 0.000 0.227 251 S C 1.273 175.980 174.600 0.178 0.000 1.026 251 S CA 0.741 59.019 58.200 0.130 0.000 0.981 251 S CB -0.492 62.768 63.200 0.099 0.000 0.818 251 S HN 0.727 nan 8.310 nan 0.000 0.472 252 A N 2.100 125.078 122.820 0.264 0.000 2.586 252 A HA 0.294 4.598 4.320 -0.026 0.000 0.231 252 A C 0.417 178.124 177.584 0.206 0.000 1.055 252 A CA 0.294 52.480 52.037 0.248 0.000 0.756 252 A CB -0.147 19.057 19.000 0.341 0.000 0.988 252 A HN 0.265 nan 8.150 nan 0.000 0.509 253 T N 3.776 118.404 114.554 0.124 0.000 2.728 253 T HA 0.430 4.764 4.350 -0.026 0.000 0.296 253 T C 0.150 174.876 174.700 0.043 0.000 0.940 253 T CA -0.028 62.126 62.100 0.091 0.000 1.013 253 T CB -0.047 68.858 68.868 0.062 0.000 0.912 253 T HN 0.421 nan 8.240 nan 0.000 0.484 254 L N 6.205 127.453 121.223 0.042 0.000 2.371 254 L HA 0.361 4.686 4.340 -0.026 0.000 0.272 254 L C -1.708 175.151 176.870 -0.019 0.000 1.124 254 L CA -2.100 52.727 54.840 -0.022 0.000 0.816 254 L CB 0.597 42.666 42.059 0.017 0.000 1.129 254 L HN 0.354 nan 8.230 nan 0.000 0.448 255 P HA 0.107 nan 4.420 nan 0.000 0.274 255 P C -0.562 176.788 177.300 0.084 0.000 1.237 255 P CA -0.544 62.518 63.100 -0.064 0.000 0.793 255 P CB 0.783 32.364 31.700 -0.198 0.000 0.977 256 S N 0.951 116.687 115.700 0.059 0.000 2.608 256 S HA 0.479 4.933 4.470 -0.026 0.000 0.261 256 S C -0.588 174.142 174.600 0.218 0.000 1.314 256 S CA -0.340 57.912 58.200 0.086 0.000 0.992 256 S CB 0.094 63.288 63.200 -0.011 0.000 0.935 256 S HN 0.397 nan 8.310 nan 0.000 0.564 257 F N 0.305 120.268 119.950 0.022 0.000 2.547 257 F HA 0.529 5.041 4.527 -0.025 0.000 0.316 257 F C -0.498 175.346 175.800 0.074 0.000 1.121 257 F CA -0.246 57.784 58.000 0.050 0.000 0.911 257 F CB 2.018 40.965 39.000 -0.088 0.000 1.179 257 F HN 0.686 nan 8.300 nan 0.000 0.443 258 T N 6.969 121.211 114.554 -0.521 0.000 2.823 258 T HA 0.608 4.942 4.350 -0.026 0.000 0.279 258 T C -1.223 173.286 174.700 -0.318 0.000 0.998 258 T CA -0.268 61.642 62.100 -0.317 0.000 0.994 258 T CB 0.883 69.640 68.868 -0.186 0.000 0.960 258 T HN 0.412 nan 8.240 nan 0.000 0.448 259 F N -0.348 119.575 119.950 -0.045 0.000 2.565 259 F HA 0.815 5.329 4.527 -0.021 0.000 0.313 259 F C 0.197 176.098 175.800 0.169 0.000 1.091 259 F CA -1.532 56.551 58.000 0.139 0.000 0.915 259 F CB 0.829 40.060 39.000 0.386 0.000 1.208 259 F HN 0.639 nan 8.300 nan 0.000 0.453 260 G N 1.623 110.703 108.800 0.466 0.000 2.403 260 G HA2 0.500 4.445 3.960 -0.026 0.000 0.259 260 G HA3 0.500 4.445 3.960 -0.026 0.000 0.259 260 G C -1.387 173.661 174.900 0.246 0.000 1.244 260 G CA -0.620 44.665 45.100 0.308 0.000 0.849 260 G HN 0.716 nan 8.290 nan 0.000 0.532 261 V N 3.214 123.132 119.914 0.006 0.000 2.380 261 V HA 0.624 4.729 4.120 -0.026 0.000 0.286 261 V C 1.185 177.281 176.094 0.002 0.000 1.015 261 V CA 0.360 62.656 62.300 -0.007 0.000 0.834 261 V CB 0.300 31.954 31.823 -0.283 0.000 1.009 261 V HN 1.499 nan 8.190 nan 0.000 0.428 262 G N 5.265 114.116 108.800 0.085 0.000 2.698 262 G HA2 -0.364 3.581 3.960 -0.026 0.000 0.337 262 G HA3 -0.364 3.581 3.960 -0.026 0.000 0.337 262 G C 1.166 176.058 174.900 -0.014 0.000 1.286 262 G CA 0.994 46.126 45.100 0.052 0.000 1.000 262 G HN 1.368 nan 8.290 nan 0.000 0.547 263 S N 0.616 116.285 115.700 -0.051 0.000 2.593 263 S HA 0.619 5.074 4.470 -0.026 0.000 0.217 263 S C 1.016 175.516 174.600 -0.166 0.000 0.966 263 S CA 1.118 59.251 58.200 -0.112 0.000 0.914 263 S CB 0.129 63.278 63.200 -0.086 0.000 0.776 263 S HN 1.833 nan 8.310 nan 0.000 0.523 264 A N 2.075 124.808 122.820 -0.146 0.000 2.264 264 A HA 0.782 5.086 4.320 -0.026 0.000 0.304 264 A C 0.112 177.555 177.584 -0.234 0.000 1.100 264 A CA -0.838 51.091 52.037 -0.179 0.000 0.839 264 A CB 0.684 19.590 19.000 -0.157 0.000 1.121 264 A HN 0.312 nan 8.150 nan 0.000 0.496 265 R N 0.763 121.108 120.500 -0.258 0.000 2.575 265 R HA 0.466 4.790 4.340 -0.026 0.000 0.293 265 R C -1.561 174.521 176.300 -0.363 0.000 0.983 265 R CA -0.591 55.329 56.100 -0.300 0.000 0.887 265 R CB 1.411 31.552 30.300 -0.265 0.000 1.184 265 R HN 0.542 nan 8.270 nan 0.000 0.445 266 I N 3.205 123.418 120.570 -0.596 0.000 2.378 266 I HA 0.326 4.480 4.170 -0.026 0.000 0.291 266 I C 0.053 175.845 176.117 -0.543 0.000 0.992 266 I CA -1.001 59.900 61.300 -0.665 0.000 1.154 266 I CB 1.855 39.168 38.000 -1.144 0.000 1.315 266 I HN 0.181 nan 8.210 nan 0.000 0.448 267 V N 7.508 127.250 119.914 -0.288 0.000 2.357 267 V HA 0.405 4.509 4.120 -0.026 0.000 0.284 267 V C 0.355 176.369 176.094 -0.133 0.000 1.018 267 V CA -0.575 61.618 62.300 -0.178 0.000 0.841 267 V CB 1.793 33.523 31.823 -0.156 0.000 0.991 267 V HN 0.419 nan 8.190 nan 0.000 0.437 268 I N 8.363 128.921 120.570 -0.020 0.000 2.322 268 I HA 0.260 4.414 4.170 -0.026 0.000 0.292 268 I C -2.041 173.941 176.117 -0.226 0.000 1.060 268 I CA -1.754 59.506 61.300 -0.066 0.000 1.309 268 I CB 1.275 39.386 38.000 0.186 0.000 1.415 268 I HN 0.393 nan 8.210 nan 0.000 0.492 269 P HA 0.013 nan 4.420 nan 0.000 0.268 269 P C 1.087 178.252 177.300 -0.224 0.000 1.205 269 P CA 0.010 62.848 63.100 -0.438 0.000 0.771 269 P CB 0.789 32.089 31.700 -0.666 0.000 0.858 270 G N 2.611 111.370 108.800 -0.067 0.000 2.503 270 G HA2 -0.279 3.665 3.960 -0.026 0.000 0.221 270 G HA3 -0.279 3.665 3.960 -0.026 0.000 0.221 270 G C 0.924 175.888 174.900 0.105 0.000 1.131 270 G CA 0.698 45.822 45.100 0.040 0.000 0.756 270 G HN 0.458 nan 8.290 nan 0.000 0.572 271 D N -0.609 119.857 120.400 0.109 0.000 2.269 271 D HA -0.041 4.583 4.640 -0.026 0.000 0.208 271 D C 1.854 178.357 176.300 0.337 0.000 0.963 271 D CA 0.465 54.606 54.000 0.235 0.000 0.864 271 D CB -0.093 40.845 40.800 0.230 0.000 0.936 271 D HN 0.352 nan 8.370 nan 0.000 0.505 272 Y N 0.799 121.044 120.300 -0.091 0.000 2.373 272 Y HA 0.017 4.558 4.550 -0.016 0.000 0.293 272 Y C 2.305 178.308 175.900 0.172 0.000 1.129 272 Y CA 0.005 58.080 58.100 -0.042 0.000 1.226 272 Y CB -0.420 37.971 38.460 -0.116 0.000 1.000 272 Y HN -0.016 nan 8.280 nan 0.000 0.549 273 I N -0.697 120.049 120.570 0.293 0.000 3.226 273 I HA -0.086 4.069 4.170 -0.026 0.000 0.277 273 I C 0.507 176.841 176.117 0.361 0.000 1.243 273 I CA 0.452 61.879 61.300 0.211 0.000 1.459 273 I CB -0.031 37.955 38.000 -0.024 0.000 1.093 273 I HN -0.068 nan 8.210 nan 0.000 0.453 274 D N 0.927 121.576 120.400 0.416 0.000 2.383 274 D HA -0.064 4.561 4.640 -0.026 0.000 0.245 274 D C 0.816 177.442 176.300 0.543 0.000 1.263 274 D CA 0.072 54.421 54.000 0.582 0.000 0.936 274 D CB 0.409 41.527 40.800 0.530 0.000 1.053 274 D HN 0.036 nan 8.370 nan 0.000 0.507 275 F N 3.225 123.416 119.950 0.401 0.000 2.098 275 F HA 0.195 4.706 4.527 -0.028 0.000 0.294 275 F C 1.442 177.413 175.800 0.284 0.000 1.107 275 F CA 1.615 59.812 58.000 0.329 0.000 1.234 275 F CB -0.024 39.182 39.000 0.345 0.000 1.002 275 F HN 0.476 nan 8.300 nan 0.000 0.472 276 G N -1.546 107.425 108.800 0.286 0.000 2.338 276 G HA2 0.332 4.277 3.960 -0.026 0.000 0.295 276 G HA3 0.332 4.277 3.960 -0.026 0.000 0.295 276 G C -3.171 171.791 174.900 0.104 0.000 1.461 276 G CA -1.014 44.144 45.100 0.096 0.000 0.817 276 G HN -0.162 nan 8.290 nan 0.000 0.556 277 P HA 0.252 nan 4.420 nan 0.000 0.271 277 P C 1.480 178.793 177.300 0.023 0.000 1.218 277 P CA -0.501 62.594 63.100 -0.008 0.000 0.780 277 P CB 0.757 32.441 31.700 -0.027 0.000 0.901 278 I N -1.142 119.437 120.570 0.014 0.000 2.614 278 I HA -0.025 4.129 4.170 -0.026 0.000 0.258 278 I C 0.641 176.747 176.117 -0.019 0.000 1.189 278 I CA 1.179 62.485 61.300 0.009 0.000 1.462 278 I CB -0.096 37.906 38.000 0.004 0.000 1.092 278 I HN 0.162 nan 8.210 nan 0.000 0.442 279 S N -0.309 115.379 115.700 -0.019 0.000 2.541 279 S HA 0.400 4.855 4.470 -0.026 0.000 0.271 279 S C -0.248 174.337 174.600 -0.024 0.000 1.133 279 S CA -0.585 57.601 58.200 -0.024 0.000 0.876 279 S CB 1.667 64.852 63.200 -0.025 0.000 1.105 279 S HN 0.247 nan 8.310 nan 0.000 0.470 280 T N 2.693 117.232 114.554 -0.026 0.000 2.829 280 T HA 0.465 4.799 4.350 -0.026 0.000 0.293 280 T C 1.025 175.710 174.700 -0.025 0.000 0.970 280 T CA 1.171 63.254 62.100 -0.028 0.000 1.168 280 T CB 0.129 68.980 68.868 -0.029 0.000 0.911 280 T HN 1.505 nan 8.240 nan 0.000 0.535 281 G N 2.820 111.605 108.800 -0.025 0.000 2.237 281 G HA2 -0.122 3.822 3.960 -0.026 0.000 0.153 281 G HA3 -0.122 3.822 3.960 -0.026 0.000 0.153 281 G C 0.132 175.019 174.900 -0.022 0.000 1.039 281 G CA -0.404 44.683 45.100 -0.021 0.000 0.719 281 G HN 0.988 nan 8.290 nan 0.000 0.491 282 S N -1.813 113.830 115.700 -0.094 0.000 3.960 282 S HA -0.179 4.275 4.470 -0.026 0.000 0.852 282 S C 0.683 175.163 174.600 -0.200 0.000 1.254 282 S CA 0.810 58.916 58.200 -0.157 0.000 0.899 282 S CB -0.397 62.752 63.200 -0.085 0.000 1.369 282 S HN 1.456 nan 8.310 nan 0.000 0.298 283 c N 4.160 122.501 118.600 -0.432 0.000 2.561 283 c HA 0.715 5.269 4.570 -0.026 0.000 0.319 283 c C 0.048 173.980 174.090 -0.264 0.000 1.198 283 c CA -0.733 55.343 56.329 -0.421 0.000 1.665 283 c CB 1.014 43.070 42.510 -0.757 0.000 2.258 283 c HN 0.790 nan 8.230 nan 0.000 0.493 284 F N 1.911 121.848 119.950 -0.020 0.000 2.396 284 F HA 0.556 5.069 4.527 -0.024 0.000 0.343 284 F C 0.796 176.831 175.800 0.392 0.000 1.104 284 F CA -0.026 58.061 58.000 0.146 0.000 1.161 284 F CB 0.731 39.826 39.000 0.159 0.000 1.146 284 F HN 0.697 nan 8.300 nan 0.000 0.522 285 G N 2.738 111.299 108.800 -0.399 0.000 2.467 285 G HA2 0.388 4.332 3.960 -0.026 0.000 0.257 285 G HA3 0.388 4.332 3.960 -0.026 0.000 0.257 285 G C 0.758 175.558 174.900 -0.165 0.000 1.227 285 G CA -0.230 44.837 45.100 -0.054 0.000 0.835 285 G HN 1.024 nan 8.290 nan 0.000 0.556 286 G N 0.277 109.146 108.800 0.115 0.000 2.880 286 G HA2 0.196 4.140 3.960 -0.026 0.000 0.209 286 G HA3 0.196 4.140 3.960 -0.026 0.000 0.209 286 G C 0.529 175.289 174.900 -0.233 0.000 1.157 286 G CA -0.097 44.982 45.100 -0.035 0.000 0.779 286 G HN 0.517 nan 8.290 nan 0.000 0.539 287 I N 1.055 121.515 120.570 -0.184 0.000 2.362 287 I HA 0.385 4.540 4.170 -0.026 0.000 0.289 287 I C -0.796 175.229 176.117 -0.153 0.000 0.994 287 I CA -0.610 60.481 61.300 -0.350 0.000 1.158 287 I CB 1.797 39.389 38.000 -0.680 0.000 1.315 287 I HN -0.019 nan 8.210 nan 0.000 0.451 288 Q N 3.458 123.057 119.800 -0.336 0.000 2.495 288 Q HA 0.424 4.748 4.340 -0.026 0.000 0.287 288 Q C -0.587 175.405 176.000 -0.014 0.000 1.078 288 Q CA -0.677 55.052 55.803 -0.124 0.000 0.793 288 Q CB 2.372 30.994 28.738 -0.193 0.000 1.459 288 Q HN 0.632 nan 8.270 nan 0.000 0.422 295 A N 2.018 124.856 122.820 0.030 0.000 1.908 295 A HA 0.338 4.643 4.320 -0.026 0.000 0.218 295 A C 2.139 179.724 177.584 0.003 0.000 1.181 295 A CA 1.926 53.971 52.037 0.014 0.000 0.627 295 A CB -1.451 17.564 19.000 0.025 0.000 0.818 295 A HN 1.057 nan 8.150 nan 0.000 0.445 296 G N -1.046 107.756 108.800 0.003 0.000 2.572 296 G HA2 0.069 4.014 3.960 -0.026 0.000 0.216 296 G HA3 0.069 4.014 3.960 -0.026 0.000 0.216 296 G C 1.393 176.271 174.900 -0.036 0.000 1.133 296 G CA 0.818 45.912 45.100 -0.010 0.000 0.791 296 G HN 0.457 nan 8.290 nan 0.000 0.538 297 I N -0.414 120.117 120.570 -0.064 0.000 2.585 297 I HA 0.207 4.361 4.170 -0.026 0.000 0.254 297 I C 2.191 178.274 176.117 -0.057 0.000 1.129 297 I CA 1.165 62.406 61.300 -0.098 0.000 1.455 297 I CB 0.431 38.307 38.000 -0.206 0.000 1.111 297 I HN 0.304 nan 8.210 nan 0.000 0.433 298 G N 1.472 110.248 108.800 -0.040 0.000 2.201 298 G HA2 -0.180 3.764 3.960 -0.026 0.000 0.212 298 G HA3 -0.180 3.764 3.960 -0.026 0.000 0.212 298 G C 0.373 175.263 174.900 -0.016 0.000 0.994 298 G CA 0.089 45.179 45.100 -0.016 0.000 0.644 298 G HN 0.391 nan 8.290 nan 0.000 0.508 299 I N -2.388 118.158 120.570 -0.041 0.000 2.722 299 I HA 0.502 4.656 4.170 -0.026 0.000 0.292 299 I C -0.802 175.270 176.117 -0.075 0.000 1.267 299 I CA -1.301 59.971 61.300 -0.047 0.000 1.036 299 I CB 1.360 39.330 38.000 -0.050 0.000 1.281 299 I HN -0.030 nan 8.210 nan 0.000 0.423 300 N N 5.215 123.866 118.700 -0.082 0.000 2.513 300 N HA 0.517 5.241 4.740 -0.026 0.000 0.268 300 N C -1.080 174.355 175.510 -0.125 0.000 1.180 300 N CA -0.009 52.957 53.050 -0.139 0.000 0.948 300 N CB 1.141 39.505 38.487 -0.205 0.000 1.083 300 N HN 0.478 nan 8.380 nan 0.000 0.455 301 I N 2.590 123.079 120.570 -0.135 0.000 2.439 301 I HA 0.222 4.376 4.170 -0.026 0.000 0.283 301 I C -0.839 175.219 176.117 -0.098 0.000 1.023 301 I CA -0.540 60.748 61.300 -0.020 0.000 1.100 301 I CB 0.886 38.916 38.000 0.050 0.000 1.238 301 I HN 0.403 nan 8.210 nan 0.000 0.445 302 F N 5.171 125.184 119.950 0.105 0.000 2.541 302 F HA 0.382 4.892 4.527 -0.029 0.000 0.347 302 F C 1.283 177.174 175.800 0.153 0.000 1.242 302 F CA -0.066 57.995 58.000 0.102 0.000 1.123 302 F CB 0.181 39.302 39.000 0.202 0.000 1.354 302 F HN 0.497 nan 8.300 nan 0.000 0.621 303 G N 1.452 110.382 108.800 0.217 0.000 2.583 303 G HA2 0.080 4.025 3.960 -0.026 0.000 0.280 303 G HA3 0.080 4.025 3.960 -0.026 0.000 0.280 303 G C 0.521 175.551 174.900 0.215 0.000 1.376 303 G CA -0.465 44.767 45.100 0.219 0.000 1.043 303 G HN 0.360 nan 8.290 nan 0.000 0.538 304 D N -0.950 119.584 120.400 0.222 0.000 2.178 304 D HA -0.147 4.478 4.640 -0.026 0.000 0.201 304 D C 2.544 178.992 176.300 0.246 0.000 0.980 304 D CA 1.055 55.203 54.000 0.246 0.000 0.842 304 D CB -0.198 40.822 40.800 0.366 0.000 0.948 304 D HN 0.099 nan 8.370 nan 0.000 0.472 305 V N 0.790 120.838 119.914 0.224 0.000 2.407 305 V HA -0.217 3.887 4.120 -0.026 0.000 0.248 305 V C 2.063 178.321 176.094 0.272 0.000 1.055 305 V CA 2.297 64.740 62.300 0.238 0.000 1.049 305 V CB -0.376 31.535 31.823 0.146 0.000 0.662 305 V HN 0.171 nan 8.190 nan 0.000 0.455 306 A N -0.322 122.642 122.820 0.239 0.000 1.897 306 A HA 0.032 4.336 4.320 -0.026 0.000 0.215 306 A C 2.148 179.968 177.584 0.395 0.000 1.181 306 A CA 1.811 54.051 52.037 0.337 0.000 0.620 306 A CB -0.513 18.647 19.000 0.267 0.000 0.821 306 A HN 0.584 nan 8.150 nan 0.000 0.443 307 L N -0.210 121.194 121.223 0.302 0.000 2.240 307 L HA -0.089 4.235 4.340 -0.026 0.000 0.211 307 L C 2.338 179.310 176.870 0.170 0.000 1.106 307 L CA 1.420 56.407 54.840 0.245 0.000 0.793 307 L CB -0.277 41.876 42.059 0.156 0.000 0.927 307 L HN 0.560 nan 8.230 nan 0.000 0.446 308 K N 0.359 120.865 120.400 0.176 0.000 2.525 308 K HA 0.075 4.379 4.320 -0.026 0.000 0.192 308 K C 1.481 178.251 176.600 0.284 0.000 1.029 308 K CA 0.840 57.206 56.287 0.131 0.000 1.029 308 K CB 0.070 32.622 32.500 0.087 0.000 0.814 308 K HN 0.136 nan 8.250 nan 0.000 0.503 309 A N 0.802 123.846 122.820 0.372 0.000 2.275 309 A HA 0.438 4.743 4.320 -0.026 0.000 0.212 309 A C 0.764 178.476 177.584 0.213 0.000 1.201 309 A CA 0.189 52.443 52.037 0.362 0.000 0.843 309 A CB 0.074 19.236 19.000 0.270 0.000 0.873 309 A HN 0.445 nan 8.150 nan 0.000 0.492 310 A N -1.213 121.734 122.820 0.212 0.000 2.430 310 A HA 0.678 4.983 4.320 -0.026 0.000 0.300 310 A C -1.044 176.603 177.584 0.105 0.000 1.124 310 A CA -0.589 51.548 52.037 0.166 0.000 0.766 310 A CB 0.648 19.809 19.000 0.268 0.000 1.328 310 A HN 0.453 nan 8.150 nan 0.000 0.424 311 F N 1.884 121.784 119.950 -0.083 0.000 2.411 311 F HA 0.563 5.073 4.527 -0.027 0.000 0.355 311 F C -0.523 175.055 175.800 -0.370 0.000 1.117 311 F CA -0.146 57.742 58.000 -0.188 0.000 1.139 311 F CB 1.042 39.952 39.000 -0.149 0.000 1.120 311 F HN 0.287 nan 8.300 nan 0.000 0.493 312 V N 6.779 126.147 119.914 -0.910 0.000 2.540 312 V HA 0.461 4.565 4.120 -0.026 0.000 0.302 312 V C -0.715 174.712 176.094 -1.112 0.000 1.035 312 V CA -0.955 60.729 62.300 -1.027 0.000 0.873 312 V CB 1.532 32.790 31.823 -0.942 0.000 0.992 312 V HN 0.516 nan 8.190 nan 0.000 0.428 313 V N 4.784 124.049 119.914 -1.082 0.000 2.357 313 V HA 0.449 4.553 4.120 -0.026 0.000 0.284 313 V C -0.654 174.823 176.094 -1.028 0.000 1.018 313 V CA -0.360 61.442 62.300 -0.829 0.000 0.841 313 V CB 1.204 32.765 31.823 -0.436 0.000 0.991 313 V HN 0.699 nan 8.190 nan 0.000 0.437 314 F N 3.658 122.928 119.950 -1.134 0.000 2.406 314 F HA 0.336 4.848 4.527 -0.026 0.000 0.358 314 F C 0.752 176.160 175.800 -0.653 0.000 1.161 314 F CA -0.433 56.727 58.000 -1.400 0.000 1.185 314 F CB 0.307 37.690 39.000 -2.695 0.000 1.421 314 F HN 0.507 nan 8.300 nan 0.000 0.576 315 N N 2.065 120.742 118.700 -0.039 0.000 2.415 315 N HA 0.254 4.978 4.740 -0.026 0.000 0.246 315 N C 0.637 176.445 175.510 0.496 0.000 1.078 315 N CA -0.163 53.012 53.050 0.209 0.000 0.942 315 N CB 1.088 39.645 38.487 0.116 0.000 1.140 315 N HN 0.612 nan 8.380 nan 0.000 0.501 316 G N 2.120 111.297 108.800 0.628 0.000 3.609 316 G HA2 0.399 4.343 3.960 -0.026 0.000 0.280 316 G HA3 0.399 4.343 3.960 -0.026 0.000 0.280 316 G C 0.487 175.585 174.900 0.330 0.000 1.155 316 G CA -0.021 45.490 45.100 0.685 0.000 0.876 316 G HN 0.808 nan 8.290 nan 0.000 0.535 317 A N -0.160 122.803 122.820 0.238 0.000 2.567 317 A HA 0.283 4.588 4.320 -0.026 0.000 0.236 317 A C 1.570 179.222 177.584 0.114 0.000 1.088 317 A CA 0.671 52.786 52.037 0.130 0.000 0.776 317 A CB 0.018 19.072 19.000 0.090 0.000 1.033 317 A HN 0.210 nan 8.150 nan 0.000 0.513 318 T N 2.312 116.902 114.554 0.060 0.000 3.736 318 T HA 0.204 4.539 4.350 -0.026 0.000 0.263 318 T C -2.022 172.695 174.700 0.029 0.000 1.195 318 T CA 0.935 63.057 62.100 0.037 0.000 0.986 318 T CB -1.354 67.523 68.868 0.016 0.000 0.990 318 T HN 0.631 nan 8.240 nan 0.000 0.582 319 P HA 0.538 nan 4.420 nan 0.000 0.361 319 P C -1.335 176.108 177.300 0.239 0.000 1.322 319 P CA -0.592 62.648 63.100 0.234 0.000 1.419 319 P CB 2.293 34.141 31.700 0.247 0.000 2.650 320 T N -1.599 113.152 114.554 0.329 0.000 2.843 320 T HA 0.682 5.017 4.350 -0.026 0.000 0.302 320 T C -1.568 173.293 174.700 0.269 0.000 1.232 320 T CA -0.734 61.531 62.100 0.275 0.000 1.009 320 T CB 1.216 70.185 68.868 0.168 0.000 1.254 320 T HN 0.257 nan 8.240 nan 0.000 0.504 321 L N 1.574 122.873 121.223 0.126 0.000 2.313 321 L HA 0.804 5.128 4.340 -0.026 0.000 0.283 321 L C 0.306 176.981 176.870 -0.324 0.000 1.013 321 L CA -0.108 54.575 54.840 -0.263 0.000 0.816 321 L CB 1.144 42.993 42.059 -0.351 0.000 1.236 321 L HN 1.145 nan 8.230 nan 0.000 0.419 322 G N 3.632 112.066 108.800 -0.610 0.000 2.379 322 G HA2 0.591 4.535 3.960 -0.026 0.000 0.327 322 G HA3 0.591 4.535 3.960 -0.026 0.000 0.327 322 G C -1.475 172.883 174.900 -0.903 0.000 1.145 322 G CA -0.237 44.350 45.100 -0.854 0.000 0.905 322 G HN 0.343 nan 8.290 nan 0.000 0.466 323 F N 0.844 120.422 119.950 -0.620 0.000 2.529 323 F HA 0.704 5.216 4.527 -0.026 0.000 0.320 323 F C 0.441 176.006 175.800 -0.393 0.000 1.118 323 F CA -0.508 57.217 58.000 -0.460 0.000 0.915 323 F CB 2.738 41.502 39.000 -0.394 0.000 1.161 323 F HN 0.685 nan 8.300 nan 0.000 0.445 324 A N 1.606 124.347 122.820 -0.130 0.000 2.454 324 A HA 0.769 5.073 4.320 -0.026 0.000 0.302 324 A C -0.687 176.897 177.584 0.001 0.000 1.079 324 A CA -0.750 51.210 52.037 -0.129 0.000 0.731 324 A CB 1.085 19.864 19.000 -0.368 0.000 1.299 324 A HN 0.616 nan 8.150 nan 0.000 0.413 325 S N 0.797 116.496 115.700 -0.001 0.000 2.584 325 S HA 0.407 4.862 4.470 -0.026 0.000 0.270 325 S C 0.234 174.883 174.600 0.083 0.000 1.346 325 S CA -0.097 58.114 58.200 0.018 0.000 1.018 325 S CB 0.342 63.528 63.200 -0.024 0.000 0.899 325 S HN 0.744 nan 8.310 nan 0.000 0.542 326 K N 0.000 120.446 120.400 0.077 0.000 2.780 326 K HA 0.000 4.304 4.320 -0.026 0.000 0.191 326 K CA 0.000 56.338 56.287 0.086 0.000 0.838 326 K CB 0.000 32.582 32.500 0.136 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543