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 1epm_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 0.000 174.687 174.600 0.145 0.000 1.055 -2 S CA 0.000 58.250 58.200 0.083 0.000 1.107 -2 S CB 0.000 63.242 63.200 0.070 0.000 0.593 -1 T N -1.851 112.798 114.554 0.159 0.000 2.841 -1 T HA 0.928 5.262 4.350 -0.027 0.000 0.296 -1 T C -0.096 174.780 174.700 0.293 0.000 1.166 -1 T CA -0.443 61.827 62.100 0.283 0.000 1.007 -1 T CB 1.322 70.332 68.868 0.236 0.000 1.253 -1 T HN 1.883 nan 8.240 nan 0.000 0.511 0 G N -0.586 108.485 108.800 0.452 0.000 2.667 0 G HA2 0.617 4.560 3.960 -0.027 0.000 0.298 0 G HA3 0.617 4.560 3.960 -0.027 0.000 0.298 0 G C -1.482 173.743 174.900 0.541 0.000 1.377 0 G CA -0.748 44.599 45.100 0.411 0.000 0.964 0 G HN 0.914 nan 8.290 nan 0.000 0.493 1 S N -0.703 115.235 115.700 0.397 0.000 2.668 1 S HA 0.791 5.245 4.470 -0.027 0.000 0.277 1 S C -0.476 174.271 174.600 0.246 0.000 1.170 1 S CA 0.053 58.472 58.200 0.366 0.000 0.994 1 S CB 1.031 64.456 63.200 0.375 0.000 1.051 1 S HN 1.782 nan 8.310 nan 0.000 0.484 2 A N 3.250 126.205 122.820 0.226 0.000 2.435 2 A HA 0.812 5.116 4.320 -0.027 0.000 0.304 2 A C -0.281 177.353 177.584 0.082 0.000 1.064 2 A CA -0.675 51.443 52.037 0.135 0.000 0.727 2 A CB 1.605 20.670 19.000 0.107 0.000 1.284 2 A HN 0.626 nan 8.150 nan 0.000 0.415 3 T N 1.635 116.213 114.554 0.040 0.000 2.817 3 T HA 0.492 4.826 4.350 -0.027 0.000 0.293 3 T C 0.129 174.821 174.700 -0.014 0.000 0.964 3 T CA 0.323 62.431 62.100 0.012 0.000 1.085 3 T CB 0.868 69.746 68.868 0.017 0.000 0.921 3 T HN 0.681 nan 8.240 nan 0.000 0.502 4 T N 2.813 117.352 114.554 -0.024 0.000 2.797 4 T HA 0.630 4.964 4.350 -0.027 0.000 0.279 4 T C -0.280 174.468 174.700 0.080 0.000 0.991 4 T CA -0.655 61.443 62.100 -0.003 0.000 0.979 4 T CB 0.603 69.454 68.868 -0.027 0.000 0.943 4 T HN 0.770 nan 8.240 nan 0.000 0.444 5 T N 3.413 118.033 114.554 0.111 0.000 2.876 5 T HA 0.726 5.060 4.350 -0.027 0.000 0.289 5 T C -3.097 171.636 174.700 0.056 0.000 1.014 5 T CA -2.188 59.976 62.100 0.106 0.000 0.986 5 T CB 1.716 70.598 68.868 0.024 0.000 1.021 5 T HN 0.304 nan 8.240 nan 0.000 0.458 6 P HA 0.251 nan 4.420 nan 0.000 0.271 6 P C 1.238 178.419 177.300 -0.198 0.000 1.218 6 P CA -0.692 62.175 63.100 -0.389 0.000 0.780 6 P CB 0.433 31.926 31.700 -0.345 0.000 0.901 7 I N -1.059 119.391 120.570 -0.201 0.000 3.428 7 I HA 0.068 4.222 4.170 -0.027 0.000 0.286 7 I C -0.005 176.053 176.117 -0.097 0.000 1.287 7 I CA 0.537 61.774 61.300 -0.105 0.000 1.396 7 I CB -0.479 37.481 38.000 -0.067 0.000 1.062 7 I HN 0.199 nan 8.210 nan 0.000 0.471 8 D N -0.252 120.074 120.400 -0.123 0.000 2.825 8 D HA 0.126 4.750 4.640 -0.027 0.000 0.327 8 D C 0.537 176.754 176.300 -0.137 0.000 1.277 8 D CA 0.057 53.992 54.000 -0.108 0.000 0.950 8 D CB 0.571 41.323 40.800 -0.081 0.000 1.438 8 D HN -0.070 nan 8.370 nan 0.000 0.526 9 S N -1.159 114.447 115.700 -0.158 0.000 2.527 9 S HA 0.074 4.527 4.470 -0.027 0.000 0.222 9 S C 1.464 175.895 174.600 -0.283 0.000 0.985 9 S CA 0.086 58.145 58.200 -0.236 0.000 0.921 9 S CB -0.462 62.585 63.200 -0.254 0.000 0.772 9 S HN 0.467 nan 8.310 nan 0.000 0.529 10 L N 0.846 121.942 121.223 -0.213 0.000 2.640 10 L HA 0.218 4.541 4.340 -0.027 0.000 0.230 10 L C -0.367 176.370 176.870 -0.222 0.000 1.123 10 L CA 0.012 54.657 54.840 -0.324 0.000 0.900 10 L CB -0.259 41.574 42.059 -0.377 0.000 1.146 10 L HN 0.131 nan 8.230 nan 0.000 0.484 11 D N -0.256 120.072 120.400 -0.121 0.000 2.835 11 D HA -0.204 4.420 4.640 -0.027 0.000 0.230 11 D C 0.676 176.971 176.300 -0.009 0.000 1.130 11 D CA 0.683 54.580 54.000 -0.172 0.000 0.738 11 D CB -1.140 39.612 40.800 -0.081 0.000 1.090 11 D HN 0.292 nan 8.370 nan 0.000 0.433 12 D N -0.478 119.936 120.400 0.023 0.000 2.149 12 D HA 0.025 4.649 4.640 -0.027 0.000 0.198 12 D C 1.086 177.441 176.300 0.092 0.000 0.990 12 D CA 1.921 56.020 54.000 0.165 0.000 0.839 12 D CB 0.355 41.227 40.800 0.121 0.000 0.948 12 D HN 0.584 nan 8.370 nan 0.000 0.460 13 A N -1.198 121.578 122.820 -0.072 0.000 2.586 13 A HA 0.539 4.842 4.320 -0.027 0.000 0.290 13 A C -1.943 175.515 177.584 -0.210 0.000 1.086 13 A CA -0.699 51.344 52.037 0.010 0.000 0.665 13 A CB 0.701 19.740 19.000 0.065 0.000 1.279 13 A HN 0.006 nan 8.150 nan 0.000 0.423 14 Y N -0.156 120.186 120.300 0.069 0.000 2.409 14 Y HA 0.676 5.209 4.550 -0.028 0.000 0.343 14 Y C 0.320 176.226 175.900 0.009 0.000 0.973 14 Y CA -0.565 57.557 58.100 0.037 0.000 1.064 14 Y CB 1.821 40.309 38.460 0.047 0.000 1.207 14 Y HN 0.724 nan 8.280 nan 0.000 0.452 15 I N -0.679 119.948 120.570 0.095 0.000 2.693 15 I HA 0.885 5.039 4.170 -0.027 0.000 0.303 15 I C -0.753 175.318 176.117 -0.077 0.000 1.025 15 I CA -0.805 60.499 61.300 0.007 0.000 1.086 15 I CB 2.439 40.431 38.000 -0.013 0.000 1.268 15 I HN 0.418 nan 8.210 nan 0.000 0.440 16 T N 3.367 117.803 114.554 -0.198 0.000 2.916 16 T HA 0.487 4.821 4.350 -0.027 0.000 0.298 16 T C -2.820 171.791 174.700 -0.149 0.000 1.031 16 T CA -1.110 60.811 62.100 -0.298 0.000 0.993 16 T CB 2.154 70.447 68.868 -0.958 0.000 1.045 16 T HN 0.465 nan 8.240 nan 0.000 0.454 17 P HA 0.492 nan 4.420 nan 0.000 0.279 17 P C -1.098 176.181 177.300 -0.035 0.000 1.239 17 P CA -0.423 62.649 63.100 -0.048 0.000 0.789 17 P CB 0.868 32.548 31.700 -0.033 0.000 0.933 18 V N 3.499 123.386 119.914 -0.045 0.000 2.709 18 V HA 0.267 4.371 4.120 -0.027 0.000 0.308 18 V C -0.304 175.735 176.094 -0.091 0.000 1.062 18 V CA -0.606 61.641 62.300 -0.089 0.000 0.901 18 V CB 2.117 33.860 31.823 -0.134 0.000 1.003 18 V HN 0.379 nan 8.190 nan 0.000 0.425 19 Q N 3.726 123.472 119.800 -0.090 0.000 2.314 19 Q HA 0.673 4.997 4.340 -0.027 0.000 0.259 19 Q C -0.932 175.021 176.000 -0.078 0.000 0.951 19 Q CA 0.152 55.920 55.803 -0.059 0.000 0.909 19 Q CB 1.635 30.357 28.738 -0.028 0.000 1.236 19 Q HN 0.638 nan 8.270 nan 0.000 0.444 20 I N 1.823 122.346 120.570 -0.078 0.000 2.433 20 I HA 0.790 4.944 4.170 -0.027 0.000 0.292 20 I C 0.592 176.713 176.117 0.008 0.000 1.001 20 I CA -0.664 60.570 61.300 -0.111 0.000 1.119 20 I CB 1.701 39.518 38.000 -0.305 0.000 1.289 20 I HN 0.685 nan 8.210 nan 0.000 0.438 21 G N 4.049 112.864 108.800 0.026 0.000 2.757 21 G HA2 -0.120 3.823 3.960 -0.027 0.000 0.638 21 G HA3 -0.120 3.823 3.960 -0.027 0.000 0.638 21 G C -0.632 174.305 174.900 0.062 0.000 1.344 21 G CA -0.857 44.304 45.100 0.102 0.000 0.855 21 G HN 0.620 nan 8.290 nan 0.000 0.537 22 T N 3.359 117.949 114.554 0.060 0.000 2.881 22 T HA 0.675 5.009 4.350 -0.027 0.000 0.291 22 T C -2.299 172.419 174.700 0.030 0.000 0.990 22 T CA -0.529 61.594 62.100 0.037 0.000 0.976 22 T CB 2.562 71.449 68.868 0.032 0.000 0.970 22 T HN 0.646 nan 8.240 nan 0.000 0.438 23 P HA 0.351 nan 4.420 nan 0.000 0.273 23 P C -0.512 176.807 177.300 0.031 0.000 1.250 23 P CA -0.576 62.537 63.100 0.022 0.000 0.793 23 P CB 0.446 32.156 31.700 0.016 0.000 1.011 24 A N 1.530 124.365 122.820 0.025 0.000 2.477 24 A HA 0.102 4.406 4.320 -0.027 0.000 0.246 24 A C 0.184 177.787 177.584 0.031 0.000 1.078 24 A CA 0.085 52.137 52.037 0.026 0.000 0.770 24 A CB -0.524 18.483 19.000 0.013 0.000 1.011 24 A HN 0.496 nan 8.150 nan 0.000 0.494 25 Q N 1.355 121.183 119.800 0.046 0.000 2.333 25 Q HA 0.372 4.696 4.340 -0.027 0.000 0.265 25 Q C -0.830 175.185 176.000 0.024 0.000 0.989 25 Q CA -0.292 55.544 55.803 0.055 0.000 0.842 25 Q CB 1.790 30.606 28.738 0.130 0.000 1.262 25 Q HN 0.709 nan 8.270 nan 0.000 0.451 26 T N 3.408 117.968 114.554 0.010 0.000 2.771 26 T HA 0.480 4.814 4.350 -0.027 0.000 0.291 26 T C -0.651 174.042 174.700 -0.013 0.000 0.954 26 T CA -0.339 61.754 62.100 -0.010 0.000 1.045 26 T CB 0.339 69.201 68.868 -0.010 0.000 0.917 26 T HN 0.215 nan 8.240 nan 0.000 0.484 27 L N 3.797 125.001 121.223 -0.032 0.000 2.381 27 L HA 0.434 4.758 4.340 -0.027 0.000 0.268 27 L C 0.056 176.896 176.870 -0.051 0.000 0.997 27 L CA -0.478 54.339 54.840 -0.039 0.000 0.818 27 L CB 1.950 43.981 42.059 -0.047 0.000 1.310 27 L HN 0.562 nan 8.230 nan 0.000 0.416 28 N N 2.832 121.500 118.700 -0.052 0.000 2.439 28 N HA 0.591 5.314 4.740 -0.027 0.000 0.249 28 N C -1.224 174.255 175.510 -0.051 0.000 1.003 28 N CA -0.376 52.644 53.050 -0.049 0.000 0.942 28 N CB 0.780 39.239 38.487 -0.047 0.000 1.115 28 N HN 0.346 nan 8.380 nan 0.000 0.505 29 L N 0.764 121.973 121.223 -0.022 0.000 2.330 29 L HA 0.423 4.747 4.340 -0.027 0.000 0.271 29 L C -0.123 176.789 176.870 0.070 0.000 1.013 29 L CA -0.976 53.852 54.840 -0.020 0.000 0.816 29 L CB 1.458 43.502 42.059 -0.025 0.000 1.287 29 L HN 0.419 nan 8.230 nan 0.000 0.435 30 D N 1.590 122.018 120.400 0.047 0.000 2.380 30 D HA 0.174 4.798 4.640 -0.027 0.000 0.230 30 D C -0.740 175.679 176.300 0.198 0.000 1.154 30 D CA -0.357 53.713 54.000 0.117 0.000 0.859 30 D CB 0.526 41.371 40.800 0.074 0.000 1.045 30 D HN 0.014 nan 8.370 nan 0.000 0.495 31 F N 2.735 122.598 119.950 -0.145 0.000 2.494 31 F HA 0.140 4.651 4.527 -0.027 0.000 0.369 31 F C 0.888 176.602 175.800 -0.142 0.000 1.098 31 F CA -0.713 57.112 58.000 -0.291 0.000 1.154 31 F CB 0.167 38.745 39.000 -0.703 0.000 1.103 31 F HN 0.245 nan 8.300 nan 0.000 0.549 32 D N 2.053 122.461 120.400 0.013 0.000 2.461 32 D HA 0.134 4.758 4.640 -0.027 0.000 0.240 32 D C 0.944 177.307 176.300 0.104 0.000 1.094 32 D CA -0.363 53.693 54.000 0.093 0.000 0.868 32 D CB 0.921 41.784 40.800 0.105 0.000 1.062 32 D HN 0.490 nan 8.370 nan 0.000 0.530 33 T N 0.089 114.719 114.554 0.126 0.000 3.163 33 T HA 0.096 4.430 4.350 -0.027 0.000 0.260 33 T C 1.458 176.416 174.700 0.430 0.000 1.156 33 T CA 0.320 62.542 62.100 0.203 0.000 1.072 33 T CB 0.060 68.941 68.868 0.022 0.000 0.937 33 T HN 0.321 nan 8.240 nan 0.000 0.528 34 G N 0.592 109.620 108.800 0.380 0.000 3.233 34 G HA2 0.465 4.409 3.960 -0.027 0.000 0.234 34 G HA3 0.465 4.409 3.960 -0.027 0.000 0.234 34 G C 0.225 175.461 174.900 0.560 0.000 1.137 34 G CA 0.105 45.506 45.100 0.502 0.000 0.763 34 G HN 0.803 nan 8.290 nan 0.000 0.549 35 S N -1.937 114.010 115.700 0.412 0.000 2.643 35 S HA 0.597 5.051 4.470 -0.027 0.000 0.270 35 S C -0.286 174.449 174.600 0.225 0.000 1.166 35 S CA -0.300 58.115 58.200 0.358 0.000 0.815 35 S CB 1.579 65.069 63.200 0.483 0.000 1.139 35 S HN -0.009 nan 8.310 nan 0.000 0.472 36 S N 0.122 115.921 115.700 0.166 0.000 2.952 36 S HA 0.399 4.853 4.470 -0.027 0.000 0.251 36 S C -1.430 173.200 174.600 0.051 0.000 1.021 36 S CA -0.445 57.808 58.200 0.088 0.000 1.067 36 S CB -0.171 63.068 63.200 0.065 0.000 1.002 36 S HN 0.675 nan 8.310 nan 0.000 0.574 37 D N 1.748 122.192 120.400 0.075 0.000 2.217 37 D HA 0.382 5.006 4.640 -0.027 0.000 0.243 37 D C -0.832 175.451 176.300 -0.029 0.000 1.054 37 D CA -0.281 53.728 54.000 0.015 0.000 0.838 37 D CB 1.414 42.242 40.800 0.047 0.000 1.162 37 D HN 0.129 nan 8.370 nan 0.000 0.472 38 L N 5.124 126.268 121.223 -0.133 0.000 2.272 38 L HA 0.478 4.801 4.340 -0.027 0.000 0.284 38 L C -1.173 175.563 176.870 -0.223 0.000 1.045 38 L CA -0.555 54.161 54.840 -0.206 0.000 0.842 38 L CB 0.100 42.038 42.059 -0.201 0.000 1.224 38 L HN 0.494 nan 8.230 nan 0.000 0.430 39 W N 6.138 127.236 121.300 -0.336 0.000 2.936 39 W HA 0.730 5.374 4.660 -0.027 0.000 0.338 39 W C -1.880 174.534 176.519 -0.175 0.000 1.121 39 W CA -0.935 56.172 57.345 -0.396 0.000 1.209 39 W CB 1.101 30.118 29.460 -0.739 0.000 1.420 39 W HN 0.261 nan 8.180 nan 0.000 0.516 40 V N -0.497 119.540 119.914 0.203 0.000 3.130 40 V HA 0.597 4.701 4.120 -0.027 0.000 0.310 40 V C -0.842 175.499 176.094 0.412 0.000 1.158 40 V CA -1.288 61.063 62.300 0.087 0.000 1.029 40 V CB 1.851 33.699 31.823 0.043 0.000 1.057 40 V HN 0.510 nan 8.190 nan 0.000 0.436 41 F N 2.173 122.248 119.950 0.207 0.000 2.506 41 F HA 0.646 5.157 4.527 -0.027 0.000 0.351 41 F C 1.109 177.044 175.800 0.225 0.000 1.136 41 F CA 1.292 59.451 58.000 0.265 0.000 1.298 41 F CB 1.371 40.473 39.000 0.171 0.000 1.145 41 F HN 1.003 nan 8.300 nan 0.000 0.593 42 S N -0.639 115.275 115.700 0.358 0.000 2.776 42 S HA 0.343 4.796 4.470 -0.027 0.000 0.292 42 S C 0.387 175.080 174.600 0.155 0.000 1.187 42 S CA -0.151 58.196 58.200 0.245 0.000 0.834 42 S CB 1.017 64.364 63.200 0.245 0.000 1.199 42 S HN 0.498 nan 8.310 nan 0.000 0.514 43 S N -0.169 115.563 115.700 0.052 0.000 2.507 43 S HA 0.012 4.466 4.470 -0.027 0.000 0.235 43 S C 0.949 175.580 174.600 0.051 0.000 0.988 43 S CA 0.840 59.058 58.200 0.030 0.000 0.944 43 S CB -0.696 62.481 63.200 -0.037 0.000 0.762 43 S HN 0.741 nan 8.310 nan 0.000 0.526 44 E N 1.160 121.406 120.200 0.077 0.000 2.442 44 E HA 0.060 4.394 4.350 -0.027 0.000 0.195 44 E C -0.192 176.453 176.600 0.076 0.000 1.030 44 E CA 0.160 56.610 56.400 0.083 0.000 0.869 44 E CB 0.051 29.827 29.700 0.125 0.000 0.857 44 E HN 0.393 nan 8.360 nan 0.000 0.505 45 T N 2.127 116.738 114.554 0.095 0.000 2.888 45 T HA 0.029 4.363 4.350 -0.027 0.000 0.301 45 T C 0.214 174.957 174.700 0.072 0.000 1.001 45 T CA 0.080 62.224 62.100 0.073 0.000 1.147 45 T CB 0.982 69.924 68.868 0.123 0.000 0.931 45 T HN -0.057 nan 8.240 nan 0.000 0.541 46 T N 3.729 118.306 114.554 0.038 0.000 2.849 46 T HA 0.102 4.436 4.350 -0.027 0.000 0.289 46 T C 1.700 176.443 174.700 0.071 0.000 1.010 46 T CA 0.125 62.249 62.100 0.039 0.000 1.161 46 T CB 0.357 69.237 68.868 0.019 0.000 0.989 46 T HN 0.731 nan 8.240 nan 0.000 0.523 47 A N 3.939 126.798 122.820 0.065 0.000 1.892 47 A HA -0.160 4.144 4.320 -0.027 0.000 0.218 47 A C 2.467 180.100 177.584 0.083 0.000 1.188 47 A CA 2.210 54.291 52.037 0.074 0.000 0.631 47 A CB -0.986 18.048 19.000 0.055 0.000 0.822 47 A HN 0.919 nan 8.150 nan 0.000 0.447 48 S N -0.483 115.257 115.700 0.067 0.000 2.555 48 S HA -0.053 4.401 4.470 -0.027 0.000 0.230 48 S C 1.131 175.788 174.600 0.095 0.000 0.978 48 S CA 1.137 59.378 58.200 0.069 0.000 0.934 48 S CB -0.307 62.923 63.200 0.049 0.000 0.766 48 S HN 0.693 nan 8.310 nan 0.000 0.533 49 E N 0.525 120.797 120.200 0.120 0.000 2.474 49 E HA 0.203 4.537 4.350 -0.027 0.000 0.195 49 E C -0.715 176.061 176.600 0.295 0.000 1.039 49 E CA -0.131 56.371 56.400 0.170 0.000 0.881 49 E CB 0.749 30.529 29.700 0.134 0.000 0.970 49 E HN 0.327 nan 8.360 nan 0.000 0.486 50 V N 2.622 122.690 119.914 0.256 0.000 2.407 50 V HA 0.158 4.262 4.120 -0.027 0.000 0.278 50 V C -0.418 175.767 176.094 0.152 0.000 1.037 50 V CA -0.461 62.016 62.300 0.296 0.000 0.900 50 V CB 1.249 33.223 31.823 0.252 0.000 0.983 50 V HN 0.165 nan 8.190 nan 0.000 0.459 51 D N 3.374 123.824 120.400 0.083 0.000 2.668 51 D HA 0.458 5.081 4.640 -0.027 0.000 0.247 51 D C 0.545 176.826 176.300 -0.030 0.000 1.268 51 D CA 0.352 54.371 54.000 0.031 0.000 0.842 51 D CB 0.567 41.406 40.800 0.066 0.000 1.399 51 D HN 0.773 nan 8.370 nan 0.000 0.530 52 G N 1.444 110.215 108.800 -0.049 0.000 2.232 52 G HA2 -0.280 3.664 3.960 -0.027 0.000 0.226 52 G HA3 -0.280 3.664 3.960 -0.027 0.000 0.226 52 G C 0.284 175.110 174.900 -0.123 0.000 0.996 52 G CA 0.025 45.084 45.100 -0.068 0.000 0.626 52 G HN 0.579 nan 8.290 nan 0.000 0.509 53 Q N 1.020 120.683 119.800 -0.228 0.000 2.382 53 Q HA 0.614 4.937 4.340 -0.027 0.000 0.229 53 Q C 0.427 176.318 176.000 -0.180 0.000 1.006 53 Q CA 0.564 56.170 55.803 -0.329 0.000 0.916 53 Q CB 0.680 28.914 28.738 -0.839 0.000 1.235 53 Q HN 0.200 nan 8.270 nan 0.000 0.512 54 T N 1.979 116.454 114.554 -0.131 0.000 2.845 54 T HA 0.561 4.895 4.350 -0.027 0.000 0.288 54 T C -0.004 174.711 174.700 0.026 0.000 0.980 54 T CA -0.535 61.542 62.100 -0.038 0.000 1.071 54 T CB 0.101 68.952 68.868 -0.028 0.000 0.941 54 T HN 0.475 nan 8.240 nan 0.000 0.487 55 I N 0.295 120.909 120.570 0.073 0.000 2.863 55 I HA 0.663 4.817 4.170 -0.027 0.000 0.311 55 I C -0.938 175.282 176.117 0.173 0.000 1.026 55 I CA -1.484 59.916 61.300 0.166 0.000 1.077 55 I CB 1.468 39.570 38.000 0.170 0.000 1.262 55 I HN 0.463 nan 8.210 nan 0.000 0.461 56 Y N 2.492 122.829 120.300 0.061 0.000 2.327 56 Y HA 0.471 5.005 4.550 -0.027 0.000 0.336 56 Y C -0.597 175.298 175.900 -0.009 0.000 1.035 56 Y CA -0.425 57.681 58.100 0.010 0.000 1.165 56 Y CB 1.251 39.713 38.460 0.004 0.000 1.181 56 Y HN 0.611 nan 8.280 nan 0.000 0.494 57 T N 10.157 124.447 114.554 -0.440 0.000 2.821 57 T HA 0.213 4.547 4.350 -0.027 0.000 0.307 57 T C -1.941 172.266 174.700 -0.822 0.000 1.034 57 T CA -1.284 60.516 62.100 -0.502 0.000 0.953 57 T CB 1.193 69.927 68.868 -0.223 0.000 0.968 57 T HN 0.537 nan 8.240 nan 0.000 0.462 58 P HA -0.087 nan 4.420 nan 0.000 0.221 58 P C 1.566 178.606 177.300 -0.433 0.000 1.150 58 P CA 0.722 63.271 63.100 -0.919 0.000 0.800 58 P CB 0.111 31.037 31.700 -1.292 0.000 0.787 59 S N -0.980 114.535 115.700 -0.308 0.000 2.515 59 S HA 0.010 4.464 4.470 -0.027 0.000 0.231 59 S C 1.627 176.158 174.600 -0.116 0.000 0.987 59 S CA 0.524 58.636 58.200 -0.146 0.000 0.936 59 S CB -0.644 62.497 63.200 -0.098 0.000 0.766 59 S HN 0.024 nan 8.310 nan 0.000 0.528 60 K N 1.425 121.740 120.400 -0.142 0.000 2.374 60 K HA 0.277 4.581 4.320 -0.027 0.000 0.196 60 K C 0.364 176.931 176.600 -0.054 0.000 1.023 60 K CA 0.072 56.309 56.287 -0.082 0.000 1.103 60 K CB 0.470 32.926 32.500 -0.072 0.000 0.848 60 K HN 0.377 nan 8.250 nan 0.000 0.528 61 S N 1.716 117.380 115.700 -0.061 0.000 2.438 61 S HA 0.082 4.536 4.470 -0.027 0.000 0.293 61 S C 0.696 175.301 174.600 0.008 0.000 1.141 61 S CA -0.546 57.654 58.200 0.001 0.000 1.080 61 S CB 0.781 64.015 63.200 0.056 0.000 0.978 61 S HN 0.317 nan 8.310 nan 0.000 0.479 62 T N 3.181 117.746 114.554 0.018 0.000 3.722 62 T HA 0.463 4.797 4.350 -0.027 0.000 0.247 62 T C 0.734 175.455 174.700 0.036 0.000 1.004 62 T CA 0.123 62.236 62.100 0.022 0.000 0.947 62 T CB -1.630 67.249 68.868 0.019 0.000 1.114 62 T HN 1.576 nan 8.240 nan 0.000 0.633 63 A N 0.878 123.755 122.820 0.096 0.000 2.596 63 A HA -0.087 4.217 4.320 -0.027 0.000 0.587 63 A C 0.030 177.728 177.584 0.190 0.000 1.658 63 A CA 0.430 52.560 52.037 0.155 0.000 1.880 63 A CB -0.574 18.480 19.000 0.090 0.000 2.368 63 A HN 0.738 nan 8.150 nan 0.000 0.550 64 K N 0.692 121.248 120.400 0.259 0.000 2.443 64 K HA 0.559 4.863 4.320 -0.027 0.000 0.252 64 K C -0.817 175.926 176.600 0.238 0.000 0.933 64 K CA -0.946 55.467 56.287 0.210 0.000 0.792 64 K CB 2.130 34.696 32.500 0.111 0.000 1.185 64 K HN 0.705 nan 8.250 nan 0.000 0.425 65 L N 3.446 124.736 121.223 0.113 0.000 2.380 65 L HA 0.206 4.530 4.340 -0.027 0.000 0.273 65 L C -0.774 176.008 176.870 -0.147 0.000 1.138 65 L CA -0.284 54.409 54.840 -0.245 0.000 0.832 65 L CB 0.425 42.343 42.059 -0.234 0.000 1.124 65 L HN 0.515 nan 8.230 nan 0.000 0.454 66 L N 5.058 126.172 121.223 -0.180 0.000 2.270 66 L HA 0.382 4.705 4.340 -0.027 0.000 0.286 66 L C 0.023 176.842 176.870 -0.085 0.000 1.059 66 L CA 0.233 55.025 54.840 -0.079 0.000 0.839 66 L CB 0.235 42.267 42.059 -0.044 0.000 1.221 66 L HN 0.777 nan 8.230 nan 0.000 0.431 67 S N 4.141 119.804 115.700 -0.062 0.000 2.673 67 S HA 0.306 4.759 4.470 -0.027 0.000 0.308 67 S C 1.373 175.951 174.600 -0.038 0.000 1.246 67 S CA 0.375 58.544 58.200 -0.051 0.000 1.077 67 S CB -0.011 63.169 63.200 -0.033 0.000 0.814 67 S HN 1.199 nan 8.310 nan 0.000 0.503 68 G N 1.738 110.513 108.800 -0.041 0.000 2.168 68 G HA2 -0.169 3.775 3.960 -0.027 0.000 0.263 68 G HA3 -0.169 3.775 3.960 -0.027 0.000 0.263 68 G C 0.166 175.056 174.900 -0.016 0.000 0.977 68 G CA 0.040 45.124 45.100 -0.027 0.000 0.659 68 G HN 1.292 nan 8.290 nan 0.000 0.533 69 A N -0.018 122.794 122.820 -0.013 0.000 2.310 69 A HA 0.908 5.212 4.320 -0.027 0.000 0.299 69 A C 0.550 178.162 177.584 0.047 0.000 1.147 69 A CA 0.888 52.936 52.037 0.019 0.000 0.818 69 A CB 0.997 20.011 19.000 0.023 0.000 1.096 69 A HN 1.684 nan 8.150 nan 0.000 0.495 70 T N -0.735 113.860 114.554 0.069 0.000 2.887 70 T HA 0.846 5.179 4.350 -0.027 0.000 0.292 70 T C -0.719 174.094 174.700 0.188 0.000 1.087 70 T CA -0.684 61.463 62.100 0.078 0.000 1.009 70 T CB 1.610 70.458 68.868 -0.033 0.000 1.203 70 T HN 1.418 nan 8.240 nan 0.000 0.518 71 W N -0.302 120.963 121.300 -0.058 0.000 3.167 71 W HA 0.763 5.407 4.660 -0.027 0.000 0.324 71 W C -1.818 174.637 176.519 -0.107 0.000 1.230 71 W CA -1.171 56.132 57.345 -0.070 0.000 1.184 71 W CB 1.009 30.436 29.460 -0.055 0.000 1.414 71 W HN 0.994 nan 8.180 nan 0.000 0.551 72 S N 2.893 118.592 115.700 -0.001 0.000 2.626 72 S HA 0.657 5.111 4.470 -0.027 0.000 0.275 72 S C -1.905 172.667 174.600 -0.047 0.000 1.175 72 S CA -0.496 57.575 58.200 -0.215 0.000 0.982 72 S CB 1.077 64.151 63.200 -0.210 0.000 1.093 72 S HN 0.588 nan 8.310 nan 0.000 0.472 73 I N 3.810 124.326 120.570 -0.089 0.000 2.769 73 I HA 0.745 4.899 4.170 -0.027 0.000 0.298 73 I C -0.919 175.042 176.117 -0.260 0.000 1.128 73 I CA -0.303 60.914 61.300 -0.138 0.000 1.031 73 I CB 2.281 40.225 38.000 -0.092 0.000 1.235 73 I HN 0.811 nan 8.210 nan 0.000 0.423 74 S N 4.428 119.941 115.700 -0.311 0.000 2.549 74 S HA 0.681 5.135 4.470 -0.027 0.000 0.280 74 S C -1.390 173.039 174.600 -0.285 0.000 1.109 74 S CA -0.640 57.429 58.200 -0.218 0.000 0.905 74 S CB 1.590 64.751 63.200 -0.066 0.000 1.081 74 S HN 0.480 nan 8.310 nan 0.000 0.477 75 Y N 0.400 120.802 120.300 0.169 0.000 2.602 75 Y HA 0.658 5.192 4.550 -0.027 0.000 0.330 75 Y C 1.781 177.748 175.900 0.112 0.000 1.114 75 Y CA -0.370 57.836 58.100 0.176 0.000 1.182 75 Y CB 0.786 39.387 38.460 0.236 0.000 1.305 75 Y HN 0.825 nan 8.280 nan 0.000 0.502 76 G N 0.146 109.126 108.800 0.299 0.000 2.469 76 G HA2 -0.316 3.628 3.960 -0.027 0.000 0.219 76 G HA3 -0.316 3.628 3.960 -0.027 0.000 0.219 76 G C 0.893 175.850 174.900 0.094 0.000 1.150 76 G CA 1.418 46.603 45.100 0.143 0.000 0.763 76 G HN 0.794 nan 8.290 nan 0.000 0.561 77 D N -0.508 119.961 120.400 0.115 0.000 2.352 77 D HA 0.244 4.868 4.640 -0.027 0.000 0.232 77 D C 1.725 178.060 176.300 0.058 0.000 1.055 77 D CA 0.825 54.861 54.000 0.059 0.000 0.891 77 D CB -0.553 40.267 40.800 0.034 0.000 0.897 77 D HN 0.580 nan 8.370 nan 0.000 0.529 78 G N -0.157 108.698 108.800 0.092 0.000 2.199 78 G HA2 -0.319 3.624 3.960 -0.027 0.000 0.254 78 G HA3 -0.319 3.624 3.960 -0.027 0.000 0.254 78 G C 0.591 175.550 174.900 0.098 0.000 0.982 78 G CA 0.545 45.688 45.100 0.072 0.000 0.632 78 G HN 0.829 nan 8.290 nan 0.000 0.529 79 S N -0.174 115.613 115.700 0.145 0.000 2.633 79 S HA 0.803 5.256 4.470 -0.027 0.000 0.257 79 S C 0.321 175.130 174.600 0.347 0.000 1.265 79 S CA 0.976 59.281 58.200 0.176 0.000 0.980 79 S CB 1.755 64.911 63.200 -0.073 0.000 1.017 79 S HN 2.266 nan 8.310 nan 0.000 0.577 80 S N -1.401 114.165 115.700 -0.222 0.000 2.633 80 S HA 0.645 5.098 4.470 -0.027 0.000 0.271 80 S C -0.965 173.140 174.600 -0.826 0.000 1.112 80 S CA -0.403 57.459 58.200 -0.563 0.000 0.828 80 S CB 0.577 63.136 63.200 -1.068 0.000 1.086 80 S HN 2.049 nan 8.310 nan 0.000 0.461 81 S N -0.257 114.743 115.700 -1.167 0.000 2.615 81 S HA 1.033 5.486 4.470 -0.027 0.000 0.269 81 S C 0.006 173.664 174.600 -1.570 0.000 1.161 81 S CA -0.254 56.985 58.200 -1.600 0.000 0.817 81 S CB 0.950 63.647 63.200 -0.839 0.000 1.131 81 S HN 2.540 nan 8.310 nan 0.000 0.467 82 G N 0.589 108.387 108.800 -1.671 0.000 2.356 82 G HA2 0.483 4.427 3.960 -0.027 0.000 0.281 82 G HA3 0.483 4.427 3.960 -0.027 0.000 0.281 82 G C -2.153 172.598 174.900 -0.248 0.000 1.246 82 G CA 0.044 44.771 45.100 -0.622 0.000 0.889 82 G HN 1.055 nan 8.290 nan 0.000 0.486 83 D N -1.487 119.039 120.400 0.210 0.000 2.616 83 D HA 0.712 5.336 4.640 -0.027 0.000 0.260 83 D C -0.357 176.156 176.300 0.354 0.000 1.158 83 D CA -0.936 53.200 54.000 0.226 0.000 1.085 83 D CB 1.475 42.301 40.800 0.044 0.000 1.222 83 D HN 0.717 nan 8.370 nan 0.000 0.626 84 V N -0.407 119.575 119.914 0.114 0.000 2.686 84 V HA 0.429 4.533 4.120 -0.027 0.000 0.306 84 V C -1.331 174.687 176.094 -0.127 0.000 1.065 84 V CA -0.789 61.563 62.300 0.087 0.000 0.894 84 V CB 1.175 33.041 31.823 0.072 0.000 1.004 84 V HN 0.536 nan 8.190 nan 0.000 0.424 85 Y N 1.046 121.413 120.300 0.112 0.000 2.598 85 Y HA 0.721 5.255 4.550 -0.027 0.000 0.340 85 Y C 0.713 176.651 175.900 0.064 0.000 1.038 85 Y CA -0.759 57.406 58.100 0.108 0.000 1.100 85 Y CB 2.387 40.958 38.460 0.184 0.000 1.281 85 Y HN 0.722 nan 8.280 nan 0.000 0.488 86 T N -1.199 113.488 114.554 0.222 0.000 2.895 86 T HA 0.684 5.018 4.350 -0.027 0.000 0.283 86 T C -1.115 173.667 174.700 0.136 0.000 1.014 86 T CA -0.548 61.627 62.100 0.124 0.000 1.037 86 T CB 2.122 71.032 68.868 0.071 0.000 1.006 86 T HN 0.550 nan 8.240 nan 0.000 0.468 87 D N -0.102 120.343 120.400 0.075 0.000 2.692 87 D HA 0.354 4.978 4.640 -0.027 0.000 0.290 87 D C -1.001 175.314 176.300 0.025 0.000 1.281 87 D CA -0.378 53.661 54.000 0.065 0.000 0.804 87 D CB 2.229 43.078 40.800 0.083 0.000 1.331 87 D HN 0.577 nan 8.370 nan 0.000 0.432 88 T N 0.518 115.087 114.554 0.025 0.000 2.869 88 T HA 0.534 4.867 4.350 -0.027 0.000 0.295 88 T C -0.260 174.439 174.700 -0.001 0.000 0.987 88 T CA -0.261 61.850 62.100 0.018 0.000 1.109 88 T CB 0.840 69.722 68.868 0.023 0.000 0.932 88 T HN 0.119 nan 8.240 nan 0.000 0.518 89 V N 2.887 122.816 119.914 0.024 0.000 2.709 89 V HA 0.592 4.695 4.120 -0.027 0.000 0.308 89 V C -0.342 175.797 176.094 0.076 0.000 1.062 89 V CA -0.715 61.583 62.300 -0.003 0.000 0.901 89 V CB 2.423 34.244 31.823 -0.003 0.000 1.003 89 V HN 0.925 nan 8.190 nan 0.000 0.425 90 S N 2.713 118.404 115.700 -0.016 0.000 2.536 90 S HA 0.763 5.217 4.470 -0.027 0.000 0.287 90 S C -0.907 173.634 174.600 -0.099 0.000 1.101 90 S CA -0.571 57.642 58.200 0.022 0.000 0.950 90 S CB 2.099 65.310 63.200 0.019 0.000 1.056 90 S HN 0.451 nan 8.310 nan 0.000 0.481 91 V N 2.034 121.895 119.914 -0.088 0.000 2.443 91 V HA 0.609 4.712 4.120 -0.027 0.000 0.293 91 V C 0.805 176.917 176.094 0.030 0.000 1.021 91 V CA -0.184 62.037 62.300 -0.131 0.000 0.848 91 V CB 0.873 32.439 31.823 -0.429 0.000 0.998 91 V HN 1.258 nan 8.190 nan 0.000 0.424 92 G N 3.700 112.539 108.800 0.065 0.000 2.341 92 G HA2 0.041 3.984 3.960 -0.027 0.000 0.292 92 G HA3 0.041 3.984 3.960 -0.027 0.000 0.292 92 G C 1.203 176.176 174.900 0.121 0.000 1.021 92 G CA 0.991 46.161 45.100 0.118 0.000 0.905 92 G HN 2.290 nan 8.290 nan 0.000 0.508 93 G N -2.194 106.657 108.800 0.085 0.000 2.213 93 G HA2 -0.020 3.923 3.960 -0.027 0.000 0.236 93 G HA3 -0.020 3.923 3.960 -0.027 0.000 0.236 93 G C 0.430 175.384 174.900 0.089 0.000 0.991 93 G CA 0.501 45.649 45.100 0.081 0.000 0.629 93 G HN 1.919 nan 8.290 nan 0.000 0.517 94 L N 2.825 124.116 121.223 0.113 0.000 2.257 94 L HA 0.784 5.108 4.340 -0.027 0.000 0.290 94 L C 0.027 176.973 176.870 0.127 0.000 1.044 94 L CA -0.178 54.732 54.840 0.115 0.000 0.810 94 L CB 1.365 43.511 42.059 0.145 0.000 1.193 94 L HN 0.073 nan 8.230 nan 0.000 0.425 95 T N 4.480 119.075 114.554 0.069 0.000 2.824 95 T HA 0.618 4.952 4.350 -0.027 0.000 0.280 95 T C -0.624 174.076 174.700 0.000 0.000 0.995 95 T CA -0.407 61.732 62.100 0.064 0.000 1.009 95 T CB 1.602 70.493 68.868 0.037 0.000 0.955 95 T HN 0.352 nan 8.240 nan 0.000 0.452 96 V N 3.882 123.804 119.914 0.014 0.000 2.448 96 V HA 0.503 4.606 4.120 -0.027 0.000 0.295 96 V C 0.572 176.654 176.094 -0.019 0.000 1.025 96 V CA -0.940 61.313 62.300 -0.077 0.000 0.859 96 V CB 1.810 33.499 31.823 -0.223 0.000 0.988 96 V HN 1.113 nan 8.190 nan 0.000 0.431 97 T N 0.672 115.208 114.554 -0.029 0.000 2.909 97 T HA 0.590 4.924 4.350 -0.027 0.000 0.286 97 T C 1.029 175.719 174.700 -0.016 0.000 1.002 97 T CA 0.242 62.335 62.100 -0.011 0.000 1.074 97 T CB 1.465 70.329 68.868 -0.006 0.000 0.984 97 T HN 1.823 nan 8.240 nan 0.000 0.495 98 G N 1.056 109.857 108.800 0.001 0.000 2.160 98 G HA2 -0.256 3.688 3.960 -0.027 0.000 0.251 98 G HA3 -0.256 3.688 3.960 -0.027 0.000 0.251 98 G C -0.084 174.813 174.900 -0.005 0.000 1.008 98 G CA 0.385 45.487 45.100 0.003 0.000 0.724 98 G HN 1.111 nan 8.290 nan 0.000 0.514 99 Q N 0.452 120.250 119.800 -0.003 0.000 2.314 99 Q HA 0.676 5.000 4.340 -0.027 0.000 0.258 99 Q C 0.494 176.490 176.000 -0.006 0.000 0.954 99 Q CA 0.434 56.233 55.803 -0.007 0.000 0.890 99 Q CB 0.963 29.716 28.738 0.024 0.000 1.210 99 Q HN 1.207 nan 8.270 nan 0.000 0.410 100 A N 3.957 126.766 122.820 -0.018 0.000 2.409 100 A HA 0.484 4.788 4.320 -0.027 0.000 0.267 100 A C -0.845 176.706 177.584 -0.055 0.000 1.127 100 A CA -0.529 51.496 52.037 -0.019 0.000 0.795 100 A CB 0.438 19.417 19.000 -0.034 0.000 1.061 100 A HN 0.576 nan 8.150 nan 0.000 0.502 101 V N 4.440 124.339 119.914 -0.025 0.000 2.326 101 V HA 0.189 4.293 4.120 -0.027 0.000 0.281 101 V C -0.078 176.018 176.094 0.004 0.000 1.015 101 V CA -0.439 61.807 62.300 -0.088 0.000 0.823 101 V CB 1.088 32.802 31.823 -0.181 0.000 1.009 101 V HN 0.989 nan 8.190 nan 0.000 0.436 102 E N 2.533 122.641 120.200 -0.153 0.000 2.223 102 E HA 0.281 4.614 4.350 -0.027 0.000 0.282 102 E C -0.090 176.577 176.600 0.113 0.000 1.046 102 E CA -0.081 56.161 56.400 -0.262 0.000 0.857 102 E CB 1.310 30.236 29.700 -1.290 0.000 1.055 102 E HN 0.544 nan 8.360 nan 0.000 0.409 103 S N 2.562 118.547 115.700 0.475 0.000 2.410 103 S HA 0.404 4.857 4.470 -0.027 0.000 0.304 103 S C -0.233 174.742 174.600 0.626 0.000 1.095 103 S CA -0.729 57.803 58.200 0.554 0.000 1.089 103 S CB 0.369 63.914 63.200 0.575 0.000 0.968 103 S HN 0.570 nan 8.310 nan 0.000 0.480 104 A N 5.310 128.453 122.820 0.539 0.000 2.451 104 A HA 0.325 4.628 4.320 -0.027 0.000 0.266 104 A C 1.080 178.698 177.584 0.057 0.000 1.119 104 A CA -0.189 52.004 52.037 0.261 0.000 0.786 104 A CB 0.202 19.258 19.000 0.094 0.000 1.061 104 A HN 0.986 nan 8.150 nan 0.000 0.503 105 K N 1.104 121.457 120.400 -0.078 0.000 2.211 105 K HA 0.040 4.344 4.320 -0.027 0.000 0.201 105 K C 0.009 176.539 176.600 -0.115 0.000 1.052 105 K CA 1.012 57.254 56.287 -0.076 0.000 0.973 105 K CB 0.109 32.538 32.500 -0.118 0.000 0.766 105 K HN 0.704 nan 8.250 nan 0.000 0.466 106 K N 0.487 120.760 120.400 -0.211 0.000 2.532 106 K HA 0.348 4.652 4.320 -0.027 0.000 0.265 106 K C -1.305 175.139 176.600 -0.260 0.000 0.948 106 K CA -0.791 55.385 56.287 -0.185 0.000 0.842 106 K CB 2.942 35.340 32.500 -0.170 0.000 1.392 106 K HN -0.148 nan 8.250 nan 0.000 0.436 107 V N -1.685 118.128 119.914 -0.168 0.000 2.971 107 V HA 0.636 4.739 4.120 -0.027 0.000 0.309 107 V C -0.105 176.040 176.094 0.086 0.000 1.130 107 V CA -0.888 61.336 62.300 -0.127 0.000 0.964 107 V CB 1.643 33.353 31.823 -0.188 0.000 1.029 107 V HN 0.909 nan 8.190 nan 0.000 0.427 108 S N 2.309 118.151 115.700 0.237 0.000 2.624 108 S HA 0.288 4.741 4.470 -0.027 0.000 0.263 108 S C 1.237 175.968 174.600 0.218 0.000 1.287 108 S CA 0.334 58.652 58.200 0.196 0.000 0.990 108 S CB 1.063 64.373 63.200 0.184 0.000 0.950 108 S HN 1.187 nan 8.310 nan 0.000 0.561 109 S N 1.753 117.528 115.700 0.124 0.000 2.372 109 S HA -0.195 4.258 4.470 -0.027 0.000 0.227 109 S C 2.271 176.931 174.600 0.100 0.000 1.044 109 S CA 1.847 60.111 58.200 0.106 0.000 1.050 109 S CB -1.104 62.133 63.200 0.062 0.000 0.901 109 S HN 0.993 nan 8.310 nan 0.000 0.447 110 S N 1.089 116.799 115.700 0.016 0.000 2.399 110 S HA -0.048 4.406 4.470 -0.027 0.000 0.231 110 S C 1.550 176.136 174.600 -0.023 0.000 1.022 110 S CA 0.913 59.071 58.200 -0.070 0.000 0.983 110 S CB -0.677 62.400 63.200 -0.206 0.000 0.803 110 S HN 0.378 nan 8.310 nan 0.000 0.480 111 F N 2.598 122.699 119.950 0.251 0.000 2.206 111 F HA 0.062 4.572 4.527 -0.027 0.000 0.298 111 F C 2.893 178.960 175.800 0.445 0.000 1.090 111 F CA 1.007 59.251 58.000 0.406 0.000 1.323 111 F CB -1.385 37.920 39.000 0.508 0.000 1.028 111 F HN 0.175 nan 8.300 nan 0.000 0.492 112 T N -0.580 114.290 114.554 0.527 0.000 2.746 112 T HA -0.181 4.152 4.350 -0.027 0.000 0.267 112 T C 1.716 176.549 174.700 0.221 0.000 1.039 112 T CA 1.532 63.868 62.100 0.394 0.000 1.142 112 T CB -0.304 68.735 68.868 0.285 0.000 0.866 112 T HN 0.293 nan 8.240 nan 0.000 0.444 113 E N 0.628 120.929 120.200 0.168 0.000 2.338 113 E HA -0.051 4.283 4.350 -0.027 0.000 0.197 113 E C 0.398 177.041 176.600 0.072 0.000 1.007 113 E CA 0.406 56.862 56.400 0.093 0.000 0.849 113 E CB 0.146 29.881 29.700 0.059 0.000 0.774 113 E HN 0.246 nan 8.360 nan 0.000 0.506 114 D N -0.340 120.125 120.400 0.109 0.000 2.427 114 D HA 0.041 4.664 4.640 -0.027 0.000 0.226 114 D C 0.711 177.029 176.300 0.030 0.000 1.076 114 D CA -0.224 53.816 54.000 0.066 0.000 0.849 114 D CB 1.163 42.025 40.800 0.103 0.000 1.052 114 D HN -0.071 nan 8.370 nan 0.000 0.515 115 S N 1.469 117.162 115.700 -0.012 0.000 2.474 115 S HA -0.165 4.289 4.470 -0.027 0.000 0.235 115 S C 1.665 176.219 174.600 -0.077 0.000 0.997 115 S CA 1.380 59.542 58.200 -0.063 0.000 0.949 115 S CB -0.409 62.763 63.200 -0.047 0.000 0.766 115 S HN 0.518 nan 8.310 nan 0.000 0.517 116 T N -0.727 113.802 114.554 -0.042 0.000 3.067 116 T HA 0.360 4.694 4.350 -0.027 0.000 0.257 116 T C 0.587 175.263 174.700 -0.040 0.000 1.105 116 T CA -0.083 61.991 62.100 -0.042 0.000 1.104 116 T CB -0.506 68.345 68.868 -0.030 0.000 0.925 116 T HN 0.433 nan 8.240 nan 0.000 0.498 117 I N 2.535 123.096 120.570 -0.016 0.000 2.330 117 I HA 0.298 4.452 4.170 -0.027 0.000 0.289 117 I C -0.022 176.062 176.117 -0.054 0.000 1.001 117 I CA -0.738 60.565 61.300 0.005 0.000 1.193 117 I CB 1.731 39.803 38.000 0.119 0.000 1.345 117 I HN 0.032 nan 8.210 nan 0.000 0.461 118 D N 5.178 125.523 120.400 -0.093 0.000 2.339 118 D HA 0.237 4.861 4.640 -0.027 0.000 0.217 118 D C 0.795 177.070 176.300 -0.042 0.000 1.050 118 D CA 0.409 54.351 54.000 -0.097 0.000 0.856 118 D CB 1.031 41.782 40.800 -0.082 0.000 0.922 118 D HN 0.776 nan 8.370 nan 0.000 0.518 119 G N -0.201 108.438 108.800 -0.268 0.000 2.341 119 G HA2 0.324 4.268 3.960 -0.027 0.000 0.293 119 G HA3 0.324 4.268 3.960 -0.027 0.000 0.293 119 G C -2.148 172.312 174.900 -0.733 0.000 1.298 119 G CA -0.914 43.670 45.100 -0.861 0.000 0.868 119 G HN 0.019 nan 8.290 nan 0.000 0.540 120 L N -0.578 120.043 121.223 -1.002 0.000 2.341 120 L HA 0.872 5.196 4.340 -0.027 0.000 0.267 120 L C -0.561 176.073 176.870 -0.393 0.000 1.009 120 L CA -0.828 53.726 54.840 -0.477 0.000 0.819 120 L CB 2.079 43.952 42.059 -0.309 0.000 1.323 120 L HN 0.670 nan 8.230 nan 0.000 0.425 121 L N 1.309 122.356 121.223 -0.293 0.000 2.372 121 L HA 0.736 5.059 4.340 -0.027 0.000 0.273 121 L C 0.014 176.689 176.870 -0.325 0.000 0.989 121 L CA -0.225 54.370 54.840 -0.409 0.000 0.841 121 L CB 1.313 42.895 42.059 -0.795 0.000 1.225 121 L HN 0.649 nan 8.230 nan 0.000 0.414 122 G N 4.609 113.301 108.800 -0.179 0.000 2.390 122 G HA2 0.467 4.410 3.960 -0.027 0.000 0.270 122 G HA3 0.467 4.410 3.960 -0.027 0.000 0.270 122 G C -0.096 174.750 174.900 -0.091 0.000 1.211 122 G CA -0.337 44.730 45.100 -0.055 0.000 0.842 122 G HN 0.680 nan 8.290 nan 0.000 0.519 123 L N 1.712 122.917 121.223 -0.031 0.000 3.431 123 L HA 0.340 4.663 4.340 -0.027 0.000 0.316 123 L C 1.233 178.258 176.870 0.258 0.000 1.305 123 L CA -0.333 54.501 54.840 -0.011 0.000 0.995 123 L CB 0.228 42.108 42.059 -0.298 0.000 1.411 123 L HN 0.637 nan 8.230 nan 0.000 0.610 124 A N -0.354 122.595 122.820 0.215 0.000 2.388 124 A HA 0.681 4.985 4.320 -0.027 0.000 0.280 124 A C -0.395 177.100 177.584 -0.148 0.000 1.377 124 A CA -0.248 51.898 52.037 0.182 0.000 0.863 124 A CB 0.191 19.359 19.000 0.279 0.000 1.416 124 A HN 0.063 nan 8.150 nan 0.000 0.517 125 F N -0.283 119.649 119.950 -0.030 0.000 2.410 125 F HA 0.233 4.743 4.527 -0.028 0.000 0.334 125 F C 1.800 177.582 175.800 -0.031 0.000 1.134 125 F CA 0.561 58.520 58.000 -0.067 0.000 1.227 125 F CB 0.982 39.877 39.000 -0.176 0.000 1.194 125 F HN 0.436 nan 8.300 nan 0.000 0.571 126 S N -0.095 115.685 115.700 0.133 0.000 2.469 126 S HA -0.178 4.275 4.470 -0.027 0.000 0.238 126 S C 2.140 176.769 174.600 0.048 0.000 0.998 126 S CA 1.338 59.578 58.200 0.065 0.000 0.957 126 S CB -0.348 62.877 63.200 0.042 0.000 0.764 126 S HN 0.848 nan 8.310 nan 0.000 0.514 127 T N 1.597 116.184 114.554 0.055 0.000 2.977 127 T HA 0.075 4.409 4.350 -0.027 0.000 0.271 127 T C 1.188 175.884 174.700 -0.008 0.000 1.105 127 T CA 0.695 62.802 62.100 0.011 0.000 1.116 127 T CB -0.342 68.520 68.868 -0.010 0.000 0.878 127 T HN 0.345 nan 8.240 nan 0.000 0.509 128 L N 0.846 122.064 121.223 -0.008 0.000 2.592 128 L HA 0.256 4.580 4.340 -0.027 0.000 0.227 128 L C 0.942 177.822 176.870 0.016 0.000 1.127 128 L CA -0.351 54.475 54.840 -0.024 0.000 0.884 128 L CB -0.497 41.528 42.059 -0.057 0.000 1.065 128 L HN 0.192 nan 8.230 nan 0.000 0.457 129 N N 0.673 119.386 118.700 0.022 0.000 2.412 129 N HA -0.105 4.619 4.740 -0.027 0.000 0.258 129 N C 1.387 176.917 175.510 0.035 0.000 1.236 129 N CA 0.525 53.591 53.050 0.027 0.000 0.882 129 N CB 0.904 39.400 38.487 0.015 0.000 1.066 129 N HN 0.093 nan 8.380 nan 0.000 0.465 130 T N 0.264 114.852 114.554 0.057 0.000 3.113 130 T HA 0.053 4.386 4.350 -0.027 0.000 0.256 130 T C 0.563 175.333 174.700 0.115 0.000 1.131 130 T CA -0.080 62.073 62.100 0.089 0.000 1.074 130 T CB -0.261 68.684 68.868 0.130 0.000 0.944 130 T HN 0.149 nan 8.240 nan 0.000 0.516 131 V N 2.025 121.997 119.914 0.096 0.000 2.740 131 V HA 0.461 4.565 4.120 -0.027 0.000 0.303 131 V C 0.521 176.656 176.094 0.069 0.000 1.054 131 V CA -0.339 62.028 62.300 0.112 0.000 1.106 131 V CB 1.145 33.007 31.823 0.064 0.000 0.957 131 V HN 0.505 nan 8.190 nan 0.000 0.486 132 S N 4.079 119.821 115.700 0.069 0.000 2.570 132 S HA 0.594 5.047 4.470 -0.027 0.000 0.286 132 S C -2.544 172.071 174.600 0.025 0.000 1.099 132 S CA -1.371 56.850 58.200 0.035 0.000 0.913 132 S CB 2.326 65.542 63.200 0.026 0.000 1.085 132 S HN 0.654 nan 8.310 nan 0.000 0.480 133 P HA 0.180 nan 4.420 nan 0.000 0.246 133 P C -0.767 176.537 177.300 0.007 0.000 1.686 133 P CA 0.127 63.232 63.100 0.007 0.000 0.867 133 P CB -0.376 31.325 31.700 0.001 0.000 1.733 134 Q N -0.118 119.687 119.800 0.008 0.000 2.433 134 Q HA 0.398 4.722 4.340 -0.027 0.000 0.279 134 Q C -0.293 175.708 176.000 0.002 0.000 1.105 134 Q CA -0.874 54.935 55.803 0.009 0.000 0.815 134 Q CB 2.014 30.757 28.738 0.008 0.000 1.403 134 Q HN 0.091 nan 8.270 nan 0.000 0.435 135 Q N 1.029 120.828 119.800 -0.002 0.000 2.266 135 Q HA 0.413 4.736 4.340 -0.027 0.000 0.261 135 Q C -0.973 175.019 176.000 -0.014 0.000 0.985 135 Q CA -0.482 55.314 55.803 -0.012 0.000 0.873 135 Q CB 1.832 30.556 28.738 -0.023 0.000 1.306 135 Q HN 0.371 nan 8.270 nan 0.000 0.447 136 K N 0.943 121.331 120.400 -0.020 0.000 2.237 136 K HA 0.222 4.526 4.320 -0.027 0.000 0.270 136 K C 0.419 177.006 176.600 -0.022 0.000 1.015 136 K CA -0.139 56.135 56.287 -0.022 0.000 0.949 136 K CB 0.649 33.124 32.500 -0.041 0.000 0.976 136 K HN 0.698 nan 8.250 nan 0.000 0.472 137 T N -0.952 113.598 114.554 -0.006 0.000 2.766 137 T HA 0.017 4.351 4.350 -0.027 0.000 0.295 137 T C 1.073 175.781 174.700 0.013 0.000 1.024 137 T CA -0.438 61.669 62.100 0.012 0.000 1.018 137 T CB 0.290 69.187 68.868 0.048 0.000 1.002 137 T HN 0.517 nan 8.240 nan 0.000 0.532 138 F N 0.636 120.511 119.950 -0.126 0.000 2.171 138 F HA -0.004 4.507 4.527 -0.028 0.000 0.300 138 F C 1.779 177.549 175.800 -0.050 0.000 1.090 138 F CA 1.128 59.030 58.000 -0.163 0.000 1.293 138 F CB -0.506 38.309 39.000 -0.309 0.000 1.013 138 F HN 0.628 nan 8.300 nan 0.000 0.486 139 F N 1.423 121.308 119.950 -0.107 0.000 2.146 139 F HA -0.131 4.380 4.527 -0.026 0.000 0.298 139 F C 2.123 177.877 175.800 -0.077 0.000 1.096 139 F CA 1.930 59.890 58.000 -0.067 0.000 1.275 139 F CB -0.991 38.069 39.000 0.101 0.000 1.008 139 F HN -0.079 nan 8.300 nan 0.000 0.480 140 D N -0.012 120.303 120.400 -0.141 0.000 2.117 140 D HA -0.183 4.441 4.640 -0.027 0.000 0.197 140 D C 1.912 178.076 176.300 -0.227 0.000 0.987 140 D CA 1.494 55.352 54.000 -0.238 0.000 0.829 140 D CB -0.571 40.167 40.800 -0.103 0.000 0.961 140 D HN 0.429 nan 8.370 nan 0.000 0.460 141 N N -0.367 118.204 118.700 -0.215 0.000 2.396 141 N HA -0.037 4.687 4.740 -0.027 0.000 0.180 141 N C 1.540 176.883 175.510 -0.278 0.000 1.028 141 N CA 0.698 53.616 53.050 -0.219 0.000 0.893 141 N CB 0.156 38.509 38.487 -0.222 0.000 0.967 141 N HN 0.078 nan 8.380 nan 0.000 0.440 142 A N 1.166 123.761 122.820 -0.374 0.000 1.970 142 A HA -0.035 4.268 4.320 -0.027 0.000 0.216 142 A C 1.908 179.385 177.584 -0.178 0.000 1.170 142 A CA 0.799 52.634 52.037 -0.337 0.000 0.645 142 A CB -0.091 18.634 19.000 -0.458 0.000 0.816 142 A HN 0.109 nan 8.150 nan 0.000 0.447 143 K N -0.020 120.247 120.400 -0.222 0.000 2.107 143 K HA -0.245 4.058 4.320 -0.027 0.000 0.211 143 K C 2.229 178.779 176.600 -0.083 0.000 1.049 143 K CA 1.448 57.629 56.287 -0.177 0.000 0.927 143 K CB -0.370 31.954 32.500 -0.292 0.000 0.714 143 K HN 0.470 nan 8.250 nan 0.000 0.452 144 A N 1.090 123.858 122.820 -0.086 0.000 1.940 144 A HA -0.183 4.121 4.320 -0.027 0.000 0.219 144 A C 2.126 179.695 177.584 -0.025 0.000 1.176 144 A CA 2.286 54.293 52.037 -0.049 0.000 0.631 144 A CB -0.477 18.489 19.000 -0.055 0.000 0.814 144 A HN 0.450 nan 8.150 nan 0.000 0.446 145 S N -1.131 114.553 115.700 -0.027 0.000 2.503 145 S HA 0.291 4.745 4.470 -0.027 0.000 0.217 145 S C 0.611 175.233 174.600 0.036 0.000 0.999 145 S CA -0.381 57.818 58.200 -0.002 0.000 0.914 145 S CB -0.546 62.642 63.200 -0.019 0.000 0.782 145 S HN 0.348 nan 8.310 nan 0.000 0.520 146 L N 2.417 123.675 121.223 0.060 0.000 2.456 146 L HA 0.162 4.485 4.340 -0.027 0.000 0.272 146 L C 1.127 178.075 176.870 0.129 0.000 1.189 146 L CA -0.375 54.545 54.840 0.135 0.000 0.846 146 L CB 0.315 42.500 42.059 0.210 0.000 1.111 146 L HN 0.081 nan 8.230 nan 0.000 0.475 147 D N 0.107 120.602 120.400 0.158 0.000 2.178 147 D HA -0.072 4.551 4.640 -0.027 0.000 0.201 147 D C 0.563 176.950 176.300 0.144 0.000 0.980 147 D CA 1.046 55.127 54.000 0.135 0.000 0.842 147 D CB 0.298 41.191 40.800 0.156 0.000 0.948 147 D HN 0.378 nan 8.370 nan 0.000 0.472 148 S N -1.161 114.652 115.700 0.189 0.000 2.540 148 S HA 0.396 4.850 4.470 -0.027 0.000 0.275 148 S C -2.761 171.975 174.600 0.227 0.000 1.123 148 S CA -1.320 56.989 58.200 0.181 0.000 0.907 148 S CB 2.149 65.457 63.200 0.180 0.000 1.081 148 S HN -0.210 nan 8.310 nan 0.000 0.476 149 P HA 0.293 nan 4.420 nan 0.000 0.225 149 P C -0.595 177.003 177.300 0.497 0.000 1.830 149 P CA -0.169 63.103 63.100 0.287 0.000 1.051 149 P CB -0.345 31.443 31.700 0.146 0.000 1.929 150 V N 0.407 120.635 119.914 0.524 0.000 3.188 150 V HA 0.865 4.969 4.120 -0.027 0.000 0.305 150 V C -1.176 175.040 176.094 0.204 0.000 1.232 150 V CA -1.452 61.049 62.300 0.336 0.000 1.043 150 V CB 2.317 34.225 31.823 0.143 0.000 1.068 150 V HN 0.201 nan 8.190 nan 0.000 0.439 151 F N -0.165 119.602 119.950 -0.305 0.000 2.601 151 F HA 0.968 5.479 4.527 -0.027 0.000 0.309 151 F C -0.401 175.123 175.800 -0.460 0.000 1.089 151 F CA -0.184 57.455 58.000 -0.603 0.000 0.940 151 F CB 1.673 39.952 39.000 -1.201 0.000 1.273 151 F HN 0.915 nan 8.300 nan 0.000 0.450 152 T N 0.225 114.572 114.554 -0.344 0.000 2.908 152 T HA 0.891 5.225 4.350 -0.027 0.000 0.290 152 T C -0.938 173.554 174.700 -0.346 0.000 1.034 152 T CA -0.653 61.139 62.100 -0.514 0.000 1.010 152 T CB 1.639 70.067 68.868 -0.733 0.000 1.068 152 T HN 1.357 nan 8.240 nan 0.000 0.481 153 A N 1.521 124.058 122.820 -0.472 0.000 2.319 153 A HA 0.649 4.952 4.320 -0.027 0.000 0.310 153 A C -0.848 176.404 177.584 -0.554 0.000 1.152 153 A CA -0.646 51.100 52.037 -0.486 0.000 0.783 153 A CB 0.990 19.857 19.000 -0.222 0.000 1.184 153 A HN 0.814 nan 8.150 nan 0.000 0.474 154 D N 3.464 123.561 120.400 -0.505 0.000 2.404 154 D HA 0.387 5.011 4.640 -0.027 0.000 0.267 154 D C -0.679 175.443 176.300 -0.297 0.000 1.194 154 D CA -0.047 53.804 54.000 -0.248 0.000 0.910 154 D CB 0.259 41.044 40.800 -0.026 0.000 1.090 154 D HN 0.465 nan 8.370 nan 0.000 0.511 155 L N 1.700 122.721 121.223 -0.337 0.000 2.349 155 L HA 0.617 4.941 4.340 -0.027 0.000 0.275 155 L C 1.323 178.091 176.870 -0.170 0.000 1.115 155 L CA -0.772 53.804 54.840 -0.440 0.000 0.820 155 L CB 1.489 43.147 42.059 -0.667 0.000 1.135 155 L HN 0.237 nan 8.230 nan 0.000 0.445 156 G N 0.856 109.613 108.800 -0.072 0.000 2.434 156 G HA2 0.336 4.280 3.960 -0.027 0.000 0.330 156 G HA3 0.336 4.280 3.960 -0.027 0.000 0.330 156 G C -1.632 173.341 174.900 0.122 0.000 1.155 156 G CA -0.358 44.782 45.100 0.066 0.000 0.917 156 G HN 0.466 nan 8.290 nan 0.000 0.493 157 Y N 1.450 121.673 120.300 -0.129 0.000 2.404 157 Y HA 0.296 4.833 4.550 -0.022 0.000 0.344 157 Y C 0.664 176.421 175.900 -0.239 0.000 0.995 157 Y CA -0.578 57.284 58.100 -0.396 0.000 1.201 157 Y CB -0.240 37.779 38.460 -0.735 0.000 1.151 157 Y HN 0.763 nan 8.280 nan 0.000 0.517 158 H N 2.614 121.454 119.070 -0.384 0.000 2.713 158 H HA -0.137 4.402 4.556 -0.027 0.000 0.311 158 H C -0.356 174.862 175.328 -0.183 0.000 1.175 158 H CA 0.650 56.469 56.048 -0.382 0.000 1.143 158 H CB -1.440 27.957 29.762 -0.608 0.000 1.434 158 H HN 0.805 nan 8.280 nan 0.000 0.418 163 G N -1.011 107.787 108.800 -0.003 0.000 3.058 163 G HA2 0.761 4.704 3.960 -0.027 0.000 0.282 163 G HA3 0.761 4.704 3.960 -0.027 0.000 0.282 163 G C -1.663 173.170 174.900 -0.111 0.000 1.248 163 G CA -0.549 44.505 45.100 -0.075 0.000 0.822 163 G HN 0.643 nan 8.290 nan 0.000 0.579 164 T N -0.475 113.968 114.554 -0.186 0.000 2.916 164 T HA 0.526 4.859 4.350 -0.027 0.000 0.305 164 T C -1.912 172.603 174.700 -0.308 0.000 1.119 164 T CA -0.183 61.831 62.100 -0.142 0.000 1.008 164 T CB 1.680 70.533 68.868 -0.026 0.000 1.129 164 T HN 0.318 nan 8.240 nan 0.000 0.480 165 Y N 1.855 122.108 120.300 -0.078 0.000 2.335 165 Y HA 0.462 4.997 4.550 -0.026 0.000 0.338 165 Y C 0.624 176.502 175.900 -0.036 0.000 0.977 165 Y CA -0.635 57.404 58.100 -0.101 0.000 1.114 165 Y CB 1.275 39.720 38.460 -0.026 0.000 1.182 165 Y HN 0.567 nan 8.280 nan 0.000 0.463 166 N N 3.002 121.682 118.700 -0.034 0.000 2.361 166 N HA 0.549 5.273 4.740 -0.027 0.000 0.302 166 N C -1.770 173.631 175.510 -0.181 0.000 1.074 166 N CA -0.646 52.361 53.050 -0.073 0.000 0.850 166 N CB 1.400 39.590 38.487 -0.495 0.000 1.228 166 N HN 0.295 nan 8.380 nan 0.000 0.491 167 F N 0.463 120.530 119.950 0.196 0.000 2.493 167 F HA 0.466 4.978 4.527 -0.026 0.000 0.329 167 F C 1.111 177.119 175.800 0.346 0.000 1.126 167 F CA -0.339 57.822 58.000 0.270 0.000 0.937 167 F CB 2.000 41.180 39.000 0.300 0.000 1.146 167 F HN 0.696 nan 8.300 nan 0.000 0.442 168 G N 2.664 111.733 108.800 0.449 0.000 2.176 168 G HA2 -0.244 3.699 3.960 -0.027 0.000 0.253 168 G HA3 -0.244 3.699 3.960 -0.027 0.000 0.253 168 G C -0.408 174.777 174.900 0.475 0.000 0.979 168 G CA 0.216 45.579 45.100 0.438 0.000 0.641 168 G HN 1.072 nan 8.290 nan 0.000 0.530 169 F N -1.833 118.233 119.950 0.193 0.000 2.719 169 F HA 0.769 5.280 4.527 -0.027 0.000 0.309 169 F C -1.161 174.750 175.800 0.184 0.000 1.138 169 F CA -2.447 55.654 58.000 0.168 0.000 0.943 169 F CB 0.802 39.892 39.000 0.150 0.000 1.304 169 F HN 0.021 nan 8.300 nan 0.000 0.445 170 I N 2.456 123.144 120.570 0.198 0.000 2.355 170 I HA 0.225 4.379 4.170 -0.027 0.000 0.288 170 I C -0.829 175.450 176.117 0.270 0.000 0.999 170 I CA -0.461 60.946 61.300 0.179 0.000 1.163 170 I CB 1.232 39.383 38.000 0.252 0.000 1.316 170 I HN 0.570 nan 8.210 nan 0.000 0.454 171 D N 4.986 125.507 120.400 0.202 0.000 2.374 171 D HA 0.012 4.635 4.640 -0.027 0.000 0.240 171 D C 1.454 177.744 176.300 -0.017 0.000 1.229 171 D CA -0.115 54.008 54.000 0.204 0.000 0.895 171 D CB 1.044 41.957 40.800 0.188 0.000 1.046 171 D HN 0.663 nan 8.370 nan 0.000 0.498 172 T N -0.258 114.262 114.554 -0.055 0.000 2.977 172 T HA -0.188 4.146 4.350 -0.027 0.000 0.271 172 T C 1.570 175.935 174.700 -0.557 0.000 1.105 172 T CA 1.533 63.414 62.100 -0.365 0.000 1.116 172 T CB -0.404 68.363 68.868 -0.169 0.000 0.878 172 T HN 0.385 nan 8.240 nan 0.000 0.509 173 T N -1.751 112.618 114.554 -0.308 0.000 3.100 173 T HA 0.514 4.848 4.350 -0.027 0.000 0.253 173 T C 1.917 176.443 174.700 -0.291 0.000 1.118 173 T CA 0.291 62.228 62.100 -0.272 0.000 1.058 173 T CB -0.234 68.559 68.868 -0.125 0.000 0.953 173 T HN 0.450 nan 8.240 nan 0.000 0.515 174 A N 0.464 123.077 122.820 -0.345 0.000 2.251 174 A HA 0.480 4.784 4.320 -0.027 0.000 0.209 174 A C 0.481 177.907 177.584 -0.264 0.000 1.187 174 A CA -0.262 51.637 52.037 -0.230 0.000 0.823 174 A CB -0.476 18.401 19.000 -0.206 0.000 0.846 174 A HN 0.836 nan 8.150 nan 0.000 0.486 175 Y N -2.500 117.540 120.300 -0.432 0.000 2.669 175 Y HA 0.720 5.252 4.550 -0.030 0.000 0.335 175 Y C -0.256 175.519 175.900 -0.208 0.000 1.116 175 Y CA -0.846 57.055 58.100 -0.332 0.000 1.081 175 Y CB 0.595 38.739 38.460 -0.526 0.000 1.297 175 Y HN -0.001 nan 8.280 nan 0.000 0.484 176 T N -1.024 113.567 114.554 0.062 0.000 2.908 176 T HA 0.770 5.104 4.350 -0.027 0.000 0.290 176 T C 0.362 175.114 174.700 0.086 0.000 1.034 176 T CA -0.174 61.916 62.100 -0.018 0.000 1.010 176 T CB 1.036 69.885 68.868 -0.031 0.000 1.068 176 T HN 2.238 nan 8.240 nan 0.000 0.481 177 G N 1.696 110.514 108.800 0.029 0.000 2.593 177 G HA2 0.097 4.041 3.960 -0.027 0.000 0.237 177 G HA3 0.097 4.041 3.960 -0.027 0.000 0.237 177 G C -0.098 174.883 174.900 0.135 0.000 1.312 177 G CA -0.113 45.016 45.100 0.048 0.000 0.896 177 G HN 2.103 nan 8.290 nan 0.000 0.574 178 S N -1.141 114.610 115.700 0.085 0.000 2.600 178 S HA 0.787 5.241 4.470 -0.027 0.000 0.300 178 S C -0.037 174.533 174.600 -0.050 0.000 1.087 178 S CA -0.703 57.554 58.200 0.096 0.000 0.965 178 S CB 2.027 65.259 63.200 0.054 0.000 1.089 178 S HN 0.956 nan 8.310 nan 0.000 0.496 179 I N 1.759 122.225 120.570 -0.172 0.000 2.474 179 I HA 0.244 4.398 4.170 -0.027 0.000 0.287 179 I C 0.127 176.041 176.117 -0.337 0.000 1.048 179 I CA 0.027 61.085 61.300 -0.403 0.000 1.383 179 I CB 1.238 38.874 38.000 -0.606 0.000 1.412 179 I HN 0.617 nan 8.210 nan 0.000 0.531 180 T N 5.702 120.058 114.554 -0.330 0.000 2.771 180 T HA 0.431 4.764 4.350 -0.027 0.000 0.281 180 T C -0.699 173.838 174.700 -0.272 0.000 0.982 180 T CA -0.321 61.661 62.100 -0.196 0.000 0.978 180 T CB 0.370 69.172 68.868 -0.111 0.000 0.930 180 T HN 0.140 nan 8.240 nan 0.000 0.447 181 Y N 1.461 121.742 120.300 -0.032 0.000 2.310 181 Y HA 0.557 5.092 4.550 -0.025 0.000 0.326 181 Y C 1.044 176.952 175.900 0.013 0.000 1.151 181 Y CA -0.500 57.581 58.100 -0.032 0.000 1.195 181 Y CB 1.569 40.010 38.460 -0.033 0.000 1.210 181 Y HN 0.454 nan 8.280 nan 0.000 0.483 182 T N 1.631 116.295 114.554 0.184 0.000 2.900 182 T HA 0.750 5.084 4.350 -0.027 0.000 0.295 182 T C -0.004 174.822 174.700 0.210 0.000 1.044 182 T CA -0.518 61.695 62.100 0.189 0.000 0.995 182 T CB 0.712 69.708 68.868 0.213 0.000 1.072 182 T HN 0.860 nan 8.240 nan 0.000 0.473 183 A N 2.461 125.406 122.820 0.208 0.000 2.311 183 A HA 0.684 4.988 4.320 -0.027 0.000 0.269 183 A C 0.459 178.197 177.584 0.256 0.000 1.514 183 A CA -0.058 52.094 52.037 0.190 0.000 0.827 183 A CB -0.381 18.711 19.000 0.153 0.000 1.358 183 A HN 1.021 nan 8.150 nan 0.000 0.549 184 S N -2.507 113.277 115.700 0.140 0.000 2.614 184 S HA 0.453 4.907 4.470 -0.027 0.000 0.275 184 S C 0.007 174.571 174.600 -0.061 0.000 1.161 184 S CA 0.152 58.374 58.200 0.037 0.000 0.969 184 S CB 1.104 64.352 63.200 0.081 0.000 1.059 184 S HN 1.283 nan 8.310 nan 0.000 0.482 185 T N 1.690 116.108 114.554 -0.227 0.000 3.145 185 T HA 0.311 4.645 4.350 -0.027 0.000 0.255 185 T C 1.260 175.819 174.700 -0.234 0.000 1.039 185 T CA -0.275 61.569 62.100 -0.427 0.000 0.928 185 T CB -0.070 68.308 68.868 -0.818 0.000 1.029 185 T HN 0.600 nan 8.240 nan 0.000 0.554 186 K N 1.283 121.619 120.400 -0.108 0.000 2.160 186 K HA -0.112 4.192 4.320 -0.027 0.000 0.206 186 K C 2.011 178.584 176.600 -0.046 0.000 1.047 186 K CA 1.505 57.755 56.287 -0.062 0.000 0.930 186 K CB -0.008 32.484 32.500 -0.013 0.000 0.720 186 K HN 0.488 nan 8.250 nan 0.000 0.450 187 Q N -1.669 118.123 119.800 -0.014 0.000 2.282 187 Q HA 0.110 4.434 4.340 -0.027 0.000 0.206 187 Q C 0.642 176.503 176.000 -0.232 0.000 0.878 187 Q CA 0.378 56.171 55.803 -0.016 0.000 0.944 187 Q CB 1.343 30.197 28.738 0.193 0.000 1.100 187 Q HN 0.497 nan 8.270 nan 0.000 0.509 188 G N 0.547 109.236 108.800 -0.186 0.000 2.179 188 G HA2 -0.266 3.677 3.960 -0.027 0.000 0.260 188 G HA3 -0.266 3.677 3.960 -0.027 0.000 0.260 188 G C -0.141 174.714 174.900 -0.075 0.000 0.977 188 G CA -0.037 44.950 45.100 -0.187 0.000 0.641 188 G HN 0.228 nan 8.290 nan 0.000 0.533 189 F N -1.281 118.820 119.950 0.252 0.000 2.457 189 F HA 0.723 5.235 4.527 -0.026 0.000 0.330 189 F C 0.460 176.531 175.800 0.451 0.000 1.069 189 F CA -1.559 56.665 58.000 0.374 0.000 1.009 189 F CB 0.583 39.786 39.000 0.339 0.000 1.276 189 F HN 0.008 nan 8.300 nan 0.000 0.492 190 W N 1.792 123.565 121.300 0.790 0.000 1.864 190 W HA 0.315 4.960 4.660 -0.026 0.000 0.425 190 W C -0.004 176.871 176.519 0.594 0.000 0.791 190 W CA -0.291 57.471 57.345 0.695 0.000 1.650 190 W CB -0.072 29.758 29.460 0.617 0.000 1.791 190 W HN 0.318 nan 8.180 nan 0.000 0.266 191 E N 4.021 124.624 120.200 0.671 0.000 2.227 191 E HA 0.269 4.603 4.350 -0.027 0.000 0.282 191 E C -0.341 176.590 176.600 0.551 0.000 1.015 191 E CA -0.566 56.159 56.400 0.540 0.000 0.823 191 E CB 1.090 31.018 29.700 0.379 0.000 1.081 191 E HN 0.348 nan 8.360 nan 0.000 0.396 192 W N 1.941 123.378 121.300 0.227 0.000 3.018 192 W HA 0.461 5.103 4.660 -0.030 0.000 0.352 192 W C -1.629 174.971 176.519 0.136 0.000 1.230 192 W CA -1.129 56.318 57.345 0.170 0.000 1.162 192 W CB 0.325 29.882 29.460 0.162 0.000 1.483 192 W HN 0.215 nan 8.180 nan 0.000 0.584 193 T N 2.001 116.596 114.554 0.069 0.000 2.791 193 T HA 0.300 4.634 4.350 -0.027 0.000 0.288 193 T C -0.116 174.463 174.700 -0.202 0.000 0.999 193 T CA -0.175 61.822 62.100 -0.171 0.000 0.952 193 T CB 1.303 70.180 68.868 0.016 0.000 0.938 193 T HN 0.515 nan 8.240 nan 0.000 0.444 194 S N 2.018 117.386 115.700 -0.554 0.000 2.576 194 S HA 0.175 4.628 4.470 -0.027 0.000 0.276 194 S C 1.473 176.117 174.600 0.073 0.000 1.339 194 S CA -0.438 57.651 58.200 -0.185 0.000 1.039 194 S CB 0.413 63.493 63.200 -0.200 0.000 0.902 194 S HN 0.802 nan 8.310 nan 0.000 0.516 195 T N 1.346 116.026 114.554 0.209 0.000 3.219 195 T HA 0.537 4.871 4.350 -0.027 0.000 0.249 195 T C 0.866 175.721 174.700 0.259 0.000 1.099 195 T CA 0.104 62.336 62.100 0.220 0.000 0.988 195 T CB -0.575 68.437 68.868 0.240 0.000 0.999 195 T HN 1.208 nan 8.240 nan 0.000 0.550 196 G N 0.669 109.579 108.800 0.183 0.000 2.369 196 G HA2 0.411 4.355 3.960 -0.027 0.000 0.293 196 G HA3 0.411 4.355 3.960 -0.027 0.000 0.293 196 G C -1.810 172.897 174.900 -0.322 0.000 1.301 196 G CA -0.592 44.353 45.100 -0.258 0.000 0.913 196 G HN 0.728 nan 8.290 nan 0.000 0.540 197 Y N -2.558 117.198 120.300 -0.908 0.000 2.656 197 Y HA 0.910 5.443 4.550 -0.029 0.000 0.334 197 Y C -0.388 175.121 175.900 -0.652 0.000 1.179 197 Y CA -1.098 56.642 58.100 -0.599 0.000 1.050 197 Y CB 1.193 39.438 38.460 -0.359 0.000 1.308 197 Y HN 1.911 nan 8.280 nan 0.000 0.456 198 A N 1.292 123.842 122.820 -0.451 0.000 2.449 198 A HA 0.784 5.087 4.320 -0.027 0.000 0.302 198 A C -2.021 175.454 177.584 -0.182 0.000 1.048 198 A CA -0.858 51.006 52.037 -0.288 0.000 0.708 198 A CB 1.679 20.624 19.000 -0.092 0.000 1.274 198 A HN 0.801 nan 8.150 nan 0.000 0.410 199 V N 2.445 122.337 119.914 -0.036 0.000 2.417 199 V HA 0.651 4.755 4.120 -0.027 0.000 0.291 199 V C 1.236 177.320 176.094 -0.017 0.000 1.024 199 V CA 0.857 63.196 62.300 0.064 0.000 0.861 199 V CB 0.668 32.551 31.823 0.100 0.000 0.985 199 V HN 2.154 nan 8.190 nan 0.000 0.436 200 G N 5.052 113.847 108.800 -0.008 0.000 2.652 200 G HA2 -0.326 3.618 3.960 -0.027 0.000 0.318 200 G HA3 -0.326 3.618 3.960 -0.027 0.000 0.318 200 G C 0.879 175.751 174.900 -0.047 0.000 1.295 200 G CA 0.665 45.742 45.100 -0.039 0.000 0.999 200 G HN 1.528 nan 8.290 nan 0.000 0.548 201 S N 0.985 116.655 115.700 -0.050 0.000 2.679 201 S HA 0.526 4.980 4.470 -0.027 0.000 0.233 201 S C 1.513 176.085 174.600 -0.047 0.000 0.951 201 S CA 0.790 58.962 58.200 -0.047 0.000 0.973 201 S CB 0.432 63.606 63.200 -0.043 0.000 0.778 201 S HN 1.496 nan 8.310 nan 0.000 0.477 202 G N 1.552 110.322 108.800 -0.051 0.000 2.948 202 G HA2 0.452 4.396 3.960 -0.027 0.000 0.174 202 G HA3 0.452 4.396 3.960 -0.027 0.000 0.174 202 G C -0.214 174.652 174.900 -0.056 0.000 1.839 202 G CA -0.098 44.970 45.100 -0.053 0.000 0.908 202 G HN 0.465 nan 8.290 nan 0.000 0.419 203 F N -1.172 118.654 119.950 -0.206 0.000 2.814 203 F HA 0.681 5.189 4.527 -0.032 0.000 0.353 203 F C -0.569 175.064 175.800 -0.278 0.000 1.177 203 F CA -0.741 57.096 58.000 -0.271 0.000 1.036 203 F CB 2.096 40.978 39.000 -0.196 0.000 1.455 203 F HN 0.376 nan 8.300 nan 0.000 0.520 204 S N 1.700 117.252 115.700 -0.247 0.000 2.750 204 S HA 0.533 4.987 4.470 -0.027 0.000 0.276 204 S C -1.449 173.116 174.600 -0.059 0.000 1.165 204 S CA -0.188 57.972 58.200 -0.067 0.000 1.047 204 S CB 0.833 64.087 63.200 0.089 0.000 1.056 204 S HN 0.951 nan 8.310 nan 0.000 0.481 205 T N 3.214 117.737 114.554 -0.051 0.000 3.105 205 T HA 0.483 4.817 4.350 -0.027 0.000 0.321 205 T C -0.832 173.891 174.700 0.038 0.000 1.135 205 T CA -0.336 61.769 62.100 0.008 0.000 1.053 205 T CB 1.393 70.280 68.868 0.033 0.000 1.133 205 T HN 0.488 nan 8.240 nan 0.000 0.463 206 S N 4.430 120.151 115.700 0.036 0.000 2.531 206 S HA 0.528 4.982 4.470 -0.027 0.000 0.279 206 S C 0.065 174.672 174.600 0.012 0.000 1.305 206 S CA -0.280 57.937 58.200 0.028 0.000 1.058 206 S CB -0.144 63.071 63.200 0.025 0.000 0.899 206 S HN 0.549 nan 8.310 nan 0.000 0.493 212 G N 1.361 110.083 108.800 -0.130 0.000 2.645 212 G HA2 0.648 4.591 3.960 -0.027 0.000 0.292 212 G HA3 0.648 4.591 3.960 -0.027 0.000 0.292 212 G C -0.895 174.114 174.900 0.182 0.000 1.415 212 G CA -0.734 44.384 45.100 0.030 0.000 0.785 212 G HN 0.644 nan 8.290 nan 0.000 0.483 213 I N -2.130 118.615 120.570 0.291 0.000 2.603 213 I HA 0.855 5.009 4.170 -0.027 0.000 0.300 213 I C 0.135 176.626 176.117 0.623 0.000 1.017 213 I CA -1.320 60.250 61.300 0.450 0.000 1.098 213 I CB 2.414 40.508 38.000 0.157 0.000 1.279 213 I HN 0.653 nan 8.210 nan 0.000 0.437 214 A N 3.577 126.819 122.820 0.702 0.000 2.279 214 A HA 0.424 4.728 4.320 -0.027 0.000 0.306 214 A C -0.807 177.069 177.584 0.487 0.000 1.300 214 A CA -0.166 52.211 52.037 0.567 0.000 0.925 214 A CB -0.009 19.172 19.000 0.302 0.000 1.152 214 A HN 0.738 nan 8.150 nan 0.000 0.544 215 D N 2.660 123.297 120.400 0.394 0.000 2.440 215 D HA 0.253 4.877 4.640 -0.027 0.000 0.252 215 D C 1.339 177.805 176.300 0.277 0.000 1.180 215 D CA 0.226 54.419 54.000 0.322 0.000 0.894 215 D CB 1.183 42.135 40.800 0.252 0.000 1.111 215 D HN 0.459 nan 8.370 nan 0.000 0.544 216 T N -0.112 114.593 114.554 0.253 0.000 3.051 216 T HA 0.035 4.369 4.350 -0.027 0.000 0.269 216 T C 1.539 176.383 174.700 0.241 0.000 1.127 216 T CA 0.563 62.803 62.100 0.234 0.000 1.107 216 T CB 0.091 69.104 68.868 0.243 0.000 0.898 216 T HN 0.324 nan 8.240 nan 0.000 0.517 217 G N 0.480 109.412 108.800 0.220 0.000 3.371 217 G HA2 0.342 4.286 3.960 -0.027 0.000 0.248 217 G HA3 0.342 4.286 3.960 -0.027 0.000 0.248 217 G C -0.012 174.995 174.900 0.178 0.000 1.161 217 G CA -0.362 44.853 45.100 0.192 0.000 0.796 217 G HN 0.459 nan 8.290 nan 0.000 0.539 218 T N 0.087 114.762 114.554 0.201 0.000 2.792 218 T HA 0.336 4.669 4.350 -0.027 0.000 0.280 218 T C 1.359 176.182 174.700 0.205 0.000 0.990 218 T CA -0.347 61.874 62.100 0.200 0.000 0.960 218 T CB 1.922 70.920 68.868 0.216 0.000 0.939 218 T HN -0.007 nan 8.240 nan 0.000 0.439 219 T N 3.299 117.959 114.554 0.177 0.000 2.737 219 T HA 0.082 4.416 4.350 -0.027 0.000 0.265 219 T C 1.031 175.767 174.700 0.060 0.000 1.038 219 T CA 1.043 63.231 62.100 0.148 0.000 1.144 219 T CB -0.120 68.795 68.868 0.078 0.000 0.866 219 T HN 0.349 nan 8.240 nan 0.000 0.434 220 L N 0.406 121.602 121.223 -0.044 0.000 2.440 220 L HA 0.555 4.878 4.340 -0.027 0.000 0.262 220 L C -0.386 176.313 176.870 -0.285 0.000 1.072 220 L CA -1.240 53.430 54.840 -0.284 0.000 0.798 220 L CB 0.358 42.030 42.059 -0.645 0.000 1.307 220 L HN 0.082 nan 8.230 nan 0.000 0.475 221 L N 0.827 121.788 121.223 -0.436 0.000 2.262 221 L HA 0.371 4.695 4.340 -0.027 0.000 0.288 221 L C -1.302 175.215 176.870 -0.588 0.000 1.035 221 L CA -0.038 54.558 54.840 -0.406 0.000 0.820 221 L CB 0.190 42.009 42.059 -0.401 0.000 1.204 221 L HN 0.181 nan 8.230 nan 0.000 0.424 222 Y N 6.049 126.172 120.300 -0.295 0.000 2.369 222 Y HA 0.614 5.149 4.550 -0.025 0.000 0.337 222 Y C -0.137 175.555 175.900 -0.347 0.000 0.961 222 Y CA -0.360 57.591 58.100 -0.249 0.000 1.186 222 Y CB 1.178 39.543 38.460 -0.158 0.000 1.139 222 Y HN 0.471 nan 8.280 nan 0.000 0.494 223 L N 4.836 125.936 121.223 -0.205 0.000 2.257 223 L HA 0.632 4.956 4.340 -0.027 0.000 0.257 223 L C -2.474 174.306 176.870 -0.150 0.000 1.033 223 L CA -2.727 51.948 54.840 -0.276 0.000 0.835 223 L CB 2.568 44.393 42.059 -0.390 0.000 1.398 223 L HN 0.308 nan 8.230 nan 0.000 0.429 224 P HA 0.008 nan 4.420 nan 0.000 0.268 224 P C -0.065 177.200 177.300 -0.057 0.000 1.208 224 P CA 0.089 63.141 63.100 -0.080 0.000 0.777 224 P CB 0.689 32.342 31.700 -0.078 0.000 0.875 225 A N 2.641 125.457 122.820 -0.007 0.000 1.940 225 A HA -0.196 4.108 4.320 -0.027 0.000 0.219 225 A C 1.944 179.547 177.584 0.032 0.000 1.176 225 A CA 2.572 54.633 52.037 0.040 0.000 0.631 225 A CB -1.973 17.063 19.000 0.060 0.000 0.814 225 A HN 0.636 nan 8.150 nan 0.000 0.446 226 T N -3.368 111.190 114.554 0.007 0.000 2.995 226 T HA 0.001 4.335 4.350 -0.027 0.000 0.269 226 T C 1.603 176.282 174.700 -0.035 0.000 1.091 226 T CA 1.248 63.356 62.100 0.014 0.000 1.128 226 T CB -0.329 68.555 68.868 0.027 0.000 0.891 226 T HN 0.052 nan 8.240 nan 0.000 0.492 227 V N 1.106 120.940 119.914 -0.134 0.000 2.407 227 V HA -0.048 4.055 4.120 -0.027 0.000 0.245 227 V C 2.872 178.824 176.094 -0.237 0.000 1.041 227 V CA 0.977 63.069 62.300 -0.345 0.000 1.040 227 V CB -0.329 31.183 31.823 -0.518 0.000 0.671 227 V HN 0.379 nan 8.190 nan 0.000 0.455 228 V N -0.411 119.398 119.914 -0.174 0.000 2.407 228 V HA -0.238 3.866 4.120 -0.027 0.000 0.248 228 V C 2.623 178.684 176.094 -0.055 0.000 1.055 228 V CA 2.324 64.534 62.300 -0.150 0.000 1.049 228 V CB -0.588 31.207 31.823 -0.046 0.000 0.662 228 V HN 0.606 nan 8.190 nan 0.000 0.455 229 S N -0.117 115.602 115.700 0.030 0.000 2.387 229 S HA -0.102 4.352 4.470 -0.027 0.000 0.226 229 S C 2.118 176.751 174.600 0.055 0.000 1.026 229 S CA 1.324 59.581 58.200 0.094 0.000 0.972 229 S CB -0.247 63.035 63.200 0.135 0.000 0.814 229 S HN 0.602 nan 8.310 nan 0.000 0.477 230 A N -0.151 122.691 122.820 0.037 0.000 1.972 230 A HA -0.028 4.276 4.320 -0.027 0.000 0.219 230 A C 1.952 179.543 177.584 0.012 0.000 1.169 230 A CA 1.493 53.562 52.037 0.054 0.000 0.635 230 A CB -0.920 18.156 19.000 0.127 0.000 0.810 230 A HN 0.768 nan 8.150 nan 0.000 0.446 231 Y N -1.238 118.957 120.300 -0.175 0.000 2.184 231 Y HA -0.147 4.384 4.550 -0.031 0.000 0.290 231 Y C 1.956 177.607 175.900 -0.416 0.000 1.129 231 Y CA 1.591 59.495 58.100 -0.325 0.000 1.144 231 Y CB -0.468 37.615 38.460 -0.628 0.000 0.995 231 Y HN 0.411 nan 8.280 nan 0.000 0.513 232 W N 0.107 121.290 121.300 -0.195 0.000 2.465 232 W HA -0.017 4.631 4.660 -0.020 0.000 0.268 232 W C 2.444 178.850 176.519 -0.190 0.000 1.242 232 W CA 0.973 58.152 57.345 -0.277 0.000 1.248 232 W CB -0.421 28.788 29.460 -0.418 0.000 1.118 232 W HN 0.153 nan 8.180 nan 0.000 0.587 233 A N -0.263 122.568 122.820 0.018 0.000 2.121 233 A HA -0.140 4.164 4.320 -0.027 0.000 0.218 233 A C 1.814 179.374 177.584 -0.040 0.000 1.154 233 A CA 0.931 52.985 52.037 0.029 0.000 0.679 233 A CB -0.247 18.765 19.000 0.021 0.000 0.795 233 A HN 0.179 nan 8.150 nan 0.000 0.458 234 Q N -0.490 119.214 119.800 -0.161 0.000 2.320 234 Q HA 0.182 4.505 4.340 -0.027 0.000 0.201 234 Q C -0.597 175.299 176.000 -0.173 0.000 0.910 234 Q CA 0.346 56.035 55.803 -0.191 0.000 0.946 234 Q CB 0.402 28.965 28.738 -0.293 0.000 1.062 234 Q HN 0.345 nan 8.270 nan 0.000 0.503 235 V N 1.630 121.490 119.914 -0.089 0.000 2.409 235 V HA 0.082 4.186 4.120 -0.027 0.000 0.290 235 V C 1.273 177.424 176.094 0.096 0.000 1.017 235 V CA -0.080 62.223 62.300 0.005 0.000 0.841 235 V CB 1.598 33.478 31.823 0.095 0.000 1.003 235 V HN 0.223 nan 8.190 nan 0.000 0.426 236 S N 3.319 119.062 115.700 0.071 0.000 2.387 236 S HA -0.085 4.369 4.470 -0.027 0.000 0.230 236 S C 1.216 175.877 174.600 0.102 0.000 1.035 236 S CA 1.095 59.340 58.200 0.075 0.000 1.014 236 S CB -0.178 63.054 63.200 0.054 0.000 0.836 236 S HN 1.058 nan 8.310 nan 0.000 0.466 237 G N 2.080 110.965 108.800 0.141 0.000 2.741 237 G HA2 0.579 4.522 3.960 -0.027 0.000 0.336 237 G HA3 0.579 4.522 3.960 -0.027 0.000 0.336 237 G C -0.645 174.356 174.900 0.168 0.000 1.022 237 G CA -0.802 44.382 45.100 0.139 0.000 1.193 237 G HN 0.777 nan 8.290 nan 0.000 0.455 238 K N -0.915 119.537 120.400 0.088 0.000 3.120 238 K HA 0.178 4.481 4.320 -0.027 0.000 0.337 238 K C -1.399 175.130 176.600 -0.118 0.000 1.147 238 K CA -0.913 55.397 56.287 0.039 0.000 0.901 238 K CB 0.015 32.516 32.500 0.000 0.000 1.386 238 K HN 0.182 nan 8.250 nan 0.000 0.391 239 S N 0.879 116.391 115.700 -0.313 0.000 2.474 239 S HA 0.283 4.737 4.470 -0.027 0.000 0.276 239 S C -0.578 173.839 174.600 -0.305 0.000 1.227 239 S CA -0.231 57.578 58.200 -0.650 0.000 1.050 239 S CB 0.524 63.301 63.200 -0.705 0.000 0.939 239 S HN 0.557 nan 8.310 nan 0.000 0.490 240 S N 3.822 119.389 115.700 -0.221 0.000 2.433 240 S HA 0.368 4.822 4.470 -0.027 0.000 0.310 240 S C 1.021 175.574 174.600 -0.078 0.000 1.097 240 S CA -0.772 57.365 58.200 -0.104 0.000 1.103 240 S CB 0.986 64.160 63.200 -0.044 0.000 0.992 240 S HN 0.758 nan 8.310 nan 0.000 0.469 241 S N 3.790 119.451 115.700 -0.064 0.000 2.436 241 S HA -0.091 4.363 4.470 -0.027 0.000 0.228 241 S C 2.157 176.742 174.600 -0.024 0.000 1.014 241 S CA 0.989 59.161 58.200 -0.046 0.000 0.950 241 S CB -0.418 62.757 63.200 -0.043 0.000 0.784 241 S HN 0.929 nan 8.310 nan 0.000 0.504 242 S N 1.880 117.568 115.700 -0.021 0.000 2.368 242 S HA -0.028 4.426 4.470 -0.027 0.000 0.224 242 S C 1.805 176.400 174.600 -0.008 0.000 1.029 242 S CA 1.058 59.249 58.200 -0.015 0.000 0.988 242 S CB -0.750 62.441 63.200 -0.015 0.000 0.838 242 S HN 0.319 nan 8.310 nan 0.000 0.462 243 V N 1.260 121.180 119.914 0.009 0.000 2.788 243 V HA 0.340 4.443 4.120 -0.027 0.000 0.251 243 V C 1.899 178.025 176.094 0.054 0.000 1.068 243 V CA 0.875 63.189 62.300 0.024 0.000 1.090 243 V CB -0.810 31.072 31.823 0.098 0.000 0.710 243 V HN 0.849 nan 8.190 nan 0.000 0.467 244 G N -0.903 107.945 108.800 0.080 0.000 2.138 244 G HA2 0.179 4.123 3.960 -0.027 0.000 0.193 244 G HA3 0.179 4.123 3.960 -0.027 0.000 0.193 244 G C 0.292 175.323 174.900 0.218 0.000 0.998 244 G CA -0.250 44.916 45.100 0.108 0.000 0.668 244 G HN 1.331 nan 8.290 nan 0.000 0.516 245 G N -1.772 107.123 108.800 0.158 0.000 2.315 245 G HA2 0.531 4.475 3.960 -0.027 0.000 0.294 245 G HA3 0.531 4.475 3.960 -0.027 0.000 0.294 245 G C -0.991 173.762 174.900 -0.245 0.000 1.300 245 G CA -0.602 44.502 45.100 0.007 0.000 0.843 245 G HN 0.639 nan 8.290 nan 0.000 0.527 246 Y N -0.020 120.011 120.300 -0.447 0.000 2.425 246 Y HA 0.428 4.963 4.550 -0.024 0.000 0.331 246 Y C 1.162 176.656 175.900 -0.678 0.000 1.157 246 Y CA 0.422 58.128 58.100 -0.656 0.000 1.372 246 Y CB 1.418 39.111 38.460 -1.279 0.000 1.253 246 Y HN 0.578 nan 8.280 nan 0.000 0.536 247 V N 2.408 122.166 119.914 -0.261 0.000 2.914 247 V HA 0.875 4.978 4.120 -0.027 0.000 0.314 247 V C -1.024 175.067 176.094 -0.004 0.000 1.084 247 V CA -1.218 61.007 62.300 -0.126 0.000 0.963 247 V CB 1.894 33.686 31.823 -0.051 0.000 1.025 247 V HN 0.637 nan 8.190 nan 0.000 0.432 248 F N 0.646 120.551 119.950 -0.076 0.000 2.686 248 F HA 0.997 5.510 4.527 -0.023 0.000 0.311 248 F C -3.247 172.592 175.800 0.066 0.000 1.128 248 F CA -2.849 55.161 58.000 0.017 0.000 0.946 248 F CB 1.095 40.160 39.000 0.107 0.000 1.336 248 F HN 0.360 nan 8.300 nan 0.000 0.457 249 P HA 0.182 nan 4.420 nan 0.000 0.271 249 P C 0.329 177.647 177.300 0.029 0.000 1.220 249 P CA -0.246 62.859 63.100 0.009 0.000 0.768 249 P CB 0.929 32.698 31.700 0.116 0.000 0.848 250 c N 1.494 120.032 118.600 -0.104 0.000 2.403 250 c HA -0.140 4.413 4.570 -0.027 0.000 0.282 250 c C 2.856 177.040 174.090 0.158 0.000 1.297 250 c CA 1.687 58.011 56.329 -0.009 0.000 1.785 250 c CB -1.685 40.809 42.510 -0.028 0.000 1.963 250 c HN 0.635 nan 8.230 nan 0.000 0.507 251 S N 0.241 116.019 115.700 0.129 0.000 2.419 251 S HA 0.041 4.494 4.470 -0.027 0.000 0.233 251 S C 1.053 175.758 174.600 0.174 0.000 1.016 251 S CA 0.893 59.171 58.200 0.130 0.000 0.974 251 S CB -0.288 62.971 63.200 0.097 0.000 0.786 251 S HN 0.649 nan 8.310 nan 0.000 0.492 252 A N 0.766 123.735 122.820 0.249 0.000 2.386 252 A HA 0.470 4.774 4.320 -0.027 0.000 0.248 252 A C 0.199 177.896 177.584 0.189 0.000 1.082 252 A CA -0.049 52.120 52.037 0.221 0.000 0.789 252 A CB 0.189 19.363 19.000 0.291 0.000 1.025 252 A HN 0.331 nan 8.150 nan 0.000 0.490 253 T N 3.250 117.870 114.554 0.110 0.000 2.762 253 T HA 0.443 4.776 4.350 -0.027 0.000 0.303 253 T C 0.079 174.792 174.700 0.022 0.000 0.977 253 T CA 0.059 62.205 62.100 0.076 0.000 0.961 253 T CB -0.240 68.660 68.868 0.054 0.000 0.944 253 T HN 0.421 nan 8.240 nan 0.000 0.481 254 L N 5.719 126.944 121.223 0.002 0.000 2.418 254 L HA 0.414 4.737 4.340 -0.027 0.000 0.265 254 L C -1.657 175.176 176.870 -0.063 0.000 1.143 254 L CA -2.080 52.710 54.840 -0.083 0.000 0.809 254 L CB 0.317 42.313 42.059 -0.106 0.000 1.124 254 L HN 0.356 nan 8.230 nan 0.000 0.456 255 P HA 0.156 nan 4.420 nan 0.000 0.276 255 P C -0.776 176.556 177.300 0.054 0.000 1.252 255 P CA -0.643 62.411 63.100 -0.077 0.000 0.802 255 P CB 0.837 32.418 31.700 -0.198 0.000 1.035 256 S N 0.102 115.830 115.700 0.047 0.000 2.614 256 S HA 0.471 4.924 4.470 -0.027 0.000 0.265 256 S C -0.602 174.131 174.600 0.221 0.000 1.303 256 S CA -0.380 57.866 58.200 0.077 0.000 1.000 256 S CB 0.063 63.254 63.200 -0.014 0.000 0.935 256 S HN 0.407 nan 8.310 nan 0.000 0.551 257 F N 0.488 120.452 119.950 0.022 0.000 2.507 257 F HA 0.513 5.024 4.527 -0.026 0.000 0.328 257 F C -0.404 175.442 175.800 0.077 0.000 1.136 257 F CA -0.227 57.804 58.000 0.053 0.000 0.930 257 F CB 1.893 40.831 39.000 -0.105 0.000 1.166 257 F HN 0.671 nan 8.300 nan 0.000 0.436 258 T N 6.958 121.256 114.554 -0.428 0.000 2.855 258 T HA 0.557 4.891 4.350 -0.027 0.000 0.281 258 T C -1.126 173.445 174.700 -0.215 0.000 1.007 258 T CA -0.246 61.719 62.100 -0.225 0.000 1.009 258 T CB 0.850 69.632 68.868 -0.144 0.000 0.983 258 T HN 0.402 nan 8.240 nan 0.000 0.455 259 F N -0.068 119.885 119.950 0.005 0.000 2.532 259 F HA 0.846 5.360 4.527 -0.022 0.000 0.321 259 F C 0.212 176.119 175.800 0.177 0.000 1.089 259 F CA -1.432 56.666 58.000 0.164 0.000 0.926 259 F CB 0.847 40.069 39.000 0.370 0.000 1.168 259 F HN 0.616 nan 8.300 nan 0.000 0.459 260 G N 1.415 110.501 108.800 0.478 0.000 2.400 260 G HA2 0.546 4.489 3.960 -0.027 0.000 0.301 260 G HA3 0.546 4.489 3.960 -0.027 0.000 0.301 260 G C -1.622 173.436 174.900 0.263 0.000 1.154 260 G CA -0.858 44.425 45.100 0.306 0.000 0.852 260 G HN 0.729 nan 8.290 nan 0.000 0.511 261 V N 2.426 122.379 119.914 0.066 0.000 2.445 261 V HA 0.642 4.746 4.120 -0.027 0.000 0.283 261 V C 0.960 177.079 176.094 0.042 0.000 1.014 261 V CA 0.501 62.849 62.300 0.081 0.000 0.852 261 V CB 0.259 31.972 31.823 -0.185 0.000 1.021 261 V HN 1.704 nan 8.190 nan 0.000 0.435 262 G N 4.932 113.799 108.800 0.111 0.000 2.574 262 G HA2 -0.302 3.642 3.960 -0.027 0.000 0.286 262 G HA3 -0.302 3.642 3.960 -0.027 0.000 0.286 262 G C 1.062 175.960 174.900 -0.003 0.000 1.212 262 G CA 0.710 45.846 45.100 0.060 0.000 0.979 262 G HN 1.514 nan 8.290 nan 0.000 0.557 263 S N 0.429 116.104 115.700 -0.042 0.000 2.603 263 S HA 0.614 5.068 4.470 -0.027 0.000 0.220 263 S C 1.087 175.589 174.600 -0.162 0.000 0.967 263 S CA 1.291 59.429 58.200 -0.104 0.000 0.920 263 S CB 0.015 63.169 63.200 -0.077 0.000 0.773 263 S HN 2.062 nan 8.310 nan 0.000 0.529 264 A N 1.914 124.648 122.820 -0.143 0.000 2.252 264 A HA 0.803 5.106 4.320 -0.027 0.000 0.305 264 A C 0.109 177.552 177.584 -0.236 0.000 1.097 264 A CA -0.917 51.013 52.037 -0.179 0.000 0.849 264 A CB 0.745 19.654 19.000 -0.152 0.000 1.142 264 A HN 0.369 nan 8.150 nan 0.000 0.499 265 R N 0.400 120.744 120.500 -0.260 0.000 2.628 265 R HA 0.517 4.841 4.340 -0.027 0.000 0.288 265 R C -1.600 174.482 176.300 -0.364 0.000 0.980 265 R CA -0.605 55.313 56.100 -0.303 0.000 0.891 265 R CB 1.529 31.660 30.300 -0.281 0.000 1.188 265 R HN 0.537 nan 8.270 nan 0.000 0.450 266 I N 2.952 123.172 120.570 -0.583 0.000 2.389 266 I HA 0.299 4.453 4.170 -0.027 0.000 0.288 266 I C -0.040 175.758 176.117 -0.532 0.000 0.999 266 I CA -0.942 59.966 61.300 -0.654 0.000 1.129 266 I CB 1.916 39.247 38.000 -1.115 0.000 1.288 266 I HN 0.200 nan 8.210 nan 0.000 0.444 267 V N 7.382 127.121 119.914 -0.293 0.000 2.370 267 V HA 0.395 4.498 4.120 -0.027 0.000 0.279 267 V C 0.429 176.439 176.094 -0.141 0.000 1.029 267 V CA -0.582 61.609 62.300 -0.182 0.000 0.870 267 V CB 1.803 33.533 31.823 -0.155 0.000 0.984 267 V HN 0.413 nan 8.190 nan 0.000 0.451 268 I N 8.205 128.751 120.570 -0.039 0.000 2.322 268 I HA 0.253 4.407 4.170 -0.027 0.000 0.292 268 I C -2.124 173.859 176.117 -0.224 0.000 1.060 268 I CA -1.653 59.601 61.300 -0.078 0.000 1.309 268 I CB 1.014 39.098 38.000 0.139 0.000 1.415 268 I HN 0.401 nan 8.210 nan 0.000 0.492 269 P HA 0.042 nan 4.420 nan 0.000 0.269 269 P C 1.053 178.221 177.300 -0.220 0.000 1.215 269 P CA -0.089 62.775 63.100 -0.392 0.000 0.780 269 P CB 0.789 32.101 31.700 -0.646 0.000 0.898 270 G N 1.285 110.034 108.800 -0.086 0.000 2.450 270 G HA2 -0.253 3.690 3.960 -0.027 0.000 0.220 270 G HA3 -0.253 3.690 3.960 -0.027 0.000 0.220 270 G C 0.950 175.886 174.900 0.060 0.000 1.130 270 G CA 0.627 45.730 45.100 0.004 0.000 0.760 270 G HN 0.399 nan 8.290 nan 0.000 0.557 271 D N -0.486 119.959 120.400 0.076 0.000 2.218 271 D HA -0.079 4.545 4.640 -0.027 0.000 0.204 271 D C 1.841 178.290 176.300 0.248 0.000 0.976 271 D CA 0.594 54.711 54.000 0.195 0.000 0.853 271 D CB -0.171 40.758 40.800 0.215 0.000 0.939 271 D HN 0.374 nan 8.370 nan 0.000 0.481 272 Y N 0.067 120.249 120.300 -0.198 0.000 2.439 272 Y HA 0.078 4.617 4.550 -0.018 0.000 0.292 272 Y C 2.005 177.964 175.900 0.099 0.000 1.130 272 Y CA -0.082 57.926 58.100 -0.152 0.000 1.254 272 Y CB -0.542 37.792 38.460 -0.209 0.000 1.000 272 Y HN 0.064 nan 8.280 nan 0.000 0.554 273 I N -0.621 120.089 120.570 0.232 0.000 2.928 273 I HA -0.105 4.049 4.170 -0.027 0.000 0.266 273 I C 0.556 176.859 176.117 0.311 0.000 1.234 273 I CA 0.676 62.067 61.300 0.153 0.000 1.483 273 I CB -0.041 37.904 38.000 -0.092 0.000 1.097 273 I HN -0.060 nan 8.210 nan 0.000 0.455 274 D N 0.749 121.378 120.400 0.382 0.000 2.422 274 D HA -0.035 4.589 4.640 -0.027 0.000 0.227 274 D C 0.868 177.510 176.300 0.570 0.000 1.190 274 D CA -0.175 54.187 54.000 0.603 0.000 0.905 274 D CB 0.387 41.516 40.800 0.549 0.000 1.034 274 D HN 0.052 nan 8.370 nan 0.000 0.507 275 F N 3.335 123.542 119.950 0.428 0.000 2.113 275 F HA 0.155 4.664 4.527 -0.029 0.000 0.297 275 F C 1.370 177.354 175.800 0.308 0.000 1.103 275 F CA 1.736 59.947 58.000 0.353 0.000 1.248 275 F CB 0.022 39.248 39.000 0.376 0.000 0.999 275 F HN 0.500 nan 8.300 nan 0.000 0.475 276 G N -1.456 107.530 108.800 0.310 0.000 2.339 276 G HA2 0.243 4.187 3.960 -0.027 0.000 0.302 276 G HA3 0.243 4.187 3.960 -0.027 0.000 0.302 276 G C -3.132 171.838 174.900 0.117 0.000 1.425 276 G CA -0.974 44.192 45.100 0.110 0.000 0.899 276 G HN -0.110 nan 8.290 nan 0.000 0.619 277 P HA 0.296 nan 4.420 nan 0.000 0.269 277 P C 1.037 178.357 177.300 0.033 0.000 1.209 277 P CA -0.302 62.802 63.100 0.006 0.000 0.776 277 P CB 1.023 32.714 31.700 -0.014 0.000 0.876 278 I N -0.021 120.562 120.570 0.022 0.000 2.264 278 I HA -0.175 3.978 4.170 -0.027 0.000 0.248 278 I C 1.430 177.540 176.117 -0.011 0.000 1.111 278 I CA 1.912 63.223 61.300 0.019 0.000 1.382 278 I CB -0.082 37.932 38.000 0.022 0.000 1.060 278 I HN 0.387 nan 8.210 nan 0.000 0.418 279 S N -1.502 114.190 115.700 -0.014 0.000 2.564 279 S HA 0.357 4.810 4.470 -0.027 0.000 0.274 279 S C -0.282 174.305 174.600 -0.021 0.000 1.124 279 S CA -0.729 57.459 58.200 -0.020 0.000 0.869 279 S CB 1.392 64.579 63.200 -0.021 0.000 1.105 279 S HN 0.021 nan 8.310 nan 0.000 0.472 280 T N 2.233 116.773 114.554 -0.024 0.000 2.928 280 T HA 0.481 4.815 4.350 -0.027 0.000 0.305 280 T C 0.969 175.656 174.700 -0.022 0.000 1.035 280 T CA 1.254 63.338 62.100 -0.026 0.000 1.145 280 T CB 0.366 69.217 68.868 -0.029 0.000 0.963 280 T HN 1.640 nan 8.240 nan 0.000 0.545 281 G N 2.727 111.515 108.800 -0.021 0.000 2.255 281 G HA2 -0.177 3.766 3.960 -0.027 0.000 0.239 281 G HA3 -0.177 3.766 3.960 -0.027 0.000 0.239 281 G C 0.198 175.088 174.900 -0.017 0.000 1.083 281 G CA -0.231 44.859 45.100 -0.017 0.000 0.826 281 G HN 1.029 nan 8.290 nan 0.000 0.493 282 S N -2.061 113.589 115.700 -0.083 0.000 3.804 282 S HA -0.181 4.273 4.470 -0.027 0.000 0.831 282 S C 0.850 175.329 174.600 -0.202 0.000 1.286 282 S CA 0.791 58.900 58.200 -0.152 0.000 0.746 282 S CB -0.187 62.960 63.200 -0.089 0.000 0.947 282 S HN 1.431 nan 8.310 nan 0.000 0.314 283 c N 3.616 121.957 118.600 -0.431 0.000 2.529 283 c HA 0.719 5.273 4.570 -0.027 0.000 0.329 283 c C 0.025 173.933 174.090 -0.303 0.000 1.194 283 c CA -0.712 55.364 56.329 -0.423 0.000 1.779 283 c CB 0.971 43.029 42.510 -0.753 0.000 2.322 283 c HN 0.770 nan 8.230 nan 0.000 0.500 284 F N 1.787 121.715 119.950 -0.038 0.000 2.394 284 F HA 0.566 5.078 4.527 -0.026 0.000 0.340 284 F C 0.769 176.799 175.800 0.383 0.000 1.105 284 F CA -0.062 58.009 58.000 0.117 0.000 1.124 284 F CB 0.743 39.840 39.000 0.162 0.000 1.145 284 F HN 0.695 nan 8.300 nan 0.000 0.505 285 G N 2.710 111.356 108.800 -0.257 0.000 2.467 285 G HA2 0.380 4.324 3.960 -0.027 0.000 0.257 285 G HA3 0.380 4.324 3.960 -0.027 0.000 0.257 285 G C 0.781 175.704 174.900 0.039 0.000 1.227 285 G CA -0.221 44.981 45.100 0.171 0.000 0.835 285 G HN 1.033 nan 8.290 nan 0.000 0.556 286 G N 0.269 109.202 108.800 0.221 0.000 2.712 286 G HA2 0.172 4.116 3.960 -0.027 0.000 0.212 286 G HA3 0.172 4.116 3.960 -0.027 0.000 0.212 286 G C 0.537 175.324 174.900 -0.188 0.000 1.142 286 G CA -0.006 45.113 45.100 0.032 0.000 0.789 286 G HN 0.508 nan 8.290 nan 0.000 0.535 287 I N 0.818 121.291 120.570 -0.162 0.000 2.406 287 I HA 0.388 4.542 4.170 -0.027 0.000 0.290 287 I C -0.852 175.187 176.117 -0.131 0.000 0.999 287 I CA -0.660 60.413 61.300 -0.378 0.000 1.124 287 I CB 1.978 39.516 38.000 -0.770 0.000 1.289 287 I HN -0.030 nan 8.210 nan 0.000 0.441 288 Q N 3.418 123.065 119.800 -0.254 0.000 2.495 288 Q HA 0.425 4.749 4.340 -0.027 0.000 0.287 288 Q C -0.582 175.456 176.000 0.063 0.000 1.078 288 Q CA -0.682 55.105 55.803 -0.026 0.000 0.793 288 Q CB 2.278 30.984 28.738 -0.054 0.000 1.459 288 Q HN 0.634 nan 8.270 nan 0.000 0.422 295 A N 2.117 124.944 122.820 0.012 0.000 1.892 295 A HA 0.232 4.536 4.320 -0.027 0.000 0.218 295 A C 2.195 179.772 177.584 -0.012 0.000 1.188 295 A CA 2.143 54.181 52.037 0.001 0.000 0.631 295 A CB -1.604 17.406 19.000 0.016 0.000 0.822 295 A HN 1.153 nan 8.150 nan 0.000 0.447 296 G N -0.946 107.845 108.800 -0.015 0.000 2.534 296 G HA2 0.015 3.958 3.960 -0.027 0.000 0.217 296 G HA3 0.015 3.958 3.960 -0.027 0.000 0.217 296 G C 1.394 176.263 174.900 -0.052 0.000 1.128 296 G CA 0.917 46.001 45.100 -0.026 0.000 0.784 296 G HN 0.500 nan 8.290 nan 0.000 0.542 297 I N -0.364 120.154 120.570 -0.087 0.000 2.703 297 I HA 0.176 4.330 4.170 -0.027 0.000 0.259 297 I C 2.240 178.316 176.117 -0.068 0.000 1.151 297 I CA 0.904 62.135 61.300 -0.115 0.000 1.470 297 I CB 0.289 38.154 38.000 -0.225 0.000 1.112 297 I HN 0.319 nan 8.210 nan 0.000 0.437 298 G N 1.826 110.595 108.800 -0.052 0.000 2.213 298 G HA2 -0.205 3.739 3.960 -0.027 0.000 0.226 298 G HA3 -0.205 3.739 3.960 -0.027 0.000 0.226 298 G C 0.386 175.269 174.900 -0.028 0.000 0.992 298 G CA 0.196 45.281 45.100 -0.026 0.000 0.632 298 G HN 0.393 nan 8.290 nan 0.000 0.511 299 I N -2.409 118.126 120.570 -0.058 0.000 2.913 299 I HA 0.528 4.681 4.170 -0.027 0.000 0.302 299 I C -0.765 175.300 176.117 -0.086 0.000 1.246 299 I CA -1.413 59.852 61.300 -0.058 0.000 1.010 299 I CB 1.558 39.517 38.000 -0.067 0.000 1.259 299 I HN -0.014 nan 8.210 nan 0.000 0.434 300 N N 3.234 121.880 118.700 -0.090 0.000 2.530 300 N HA 0.657 5.380 4.740 -0.027 0.000 0.277 300 N C -1.119 174.311 175.510 -0.133 0.000 1.168 300 N CA -0.400 52.560 53.050 -0.149 0.000 0.979 300 N CB 1.775 40.128 38.487 -0.223 0.000 1.141 300 N HN 0.446 nan 8.380 nan 0.000 0.459 301 I N 2.082 122.562 120.570 -0.150 0.000 2.468 301 I HA 0.222 4.375 4.170 -0.027 0.000 0.284 301 I C -0.994 175.061 176.117 -0.102 0.000 1.038 301 I CA -0.522 60.767 61.300 -0.020 0.000 1.083 301 I CB 1.101 39.160 38.000 0.098 0.000 1.223 301 I HN 0.410 nan 8.210 nan 0.000 0.443 302 F N 5.043 125.054 119.950 0.100 0.000 2.515 302 F HA 0.360 4.869 4.527 -0.030 0.000 0.353 302 F C 1.330 177.217 175.800 0.145 0.000 1.213 302 F CA -0.144 57.904 58.000 0.080 0.000 1.194 302 F CB 0.392 39.505 39.000 0.189 0.000 1.488 302 F HN 0.479 nan 8.300 nan 0.000 0.619 303 G N 1.294 110.218 108.800 0.205 0.000 2.508 303 G HA2 0.009 3.952 3.960 -0.027 0.000 0.278 303 G HA3 0.009 3.952 3.960 -0.027 0.000 0.278 303 G C 0.704 175.731 174.900 0.212 0.000 1.389 303 G CA -0.430 44.794 45.100 0.206 0.000 1.050 303 G HN 0.391 nan 8.290 nan 0.000 0.522 304 D N -1.051 119.480 120.400 0.219 0.000 2.182 304 D HA -0.137 4.486 4.640 -0.027 0.000 0.201 304 D C 2.660 179.106 176.300 0.243 0.000 0.986 304 D CA 0.674 54.823 54.000 0.248 0.000 0.847 304 D CB -0.318 40.699 40.800 0.361 0.000 0.942 304 D HN 0.058 nan 8.370 nan 0.000 0.467 305 V N 1.120 121.160 119.914 0.211 0.000 2.392 305 V HA -0.254 3.849 4.120 -0.027 0.000 0.249 305 V C 2.406 178.654 176.094 0.256 0.000 1.059 305 V CA 1.954 64.385 62.300 0.220 0.000 1.051 305 V CB -0.577 31.312 31.823 0.110 0.000 0.658 305 V HN 0.235 nan 8.190 nan 0.000 0.455 306 A N -0.683 122.278 122.820 0.236 0.000 1.911 306 A HA 0.070 4.374 4.320 -0.027 0.000 0.212 306 A C 2.101 179.923 177.584 0.396 0.000 1.189 306 A CA 0.860 53.105 52.037 0.347 0.000 0.639 306 A CB -0.303 18.876 19.000 0.299 0.000 0.839 306 A HN 0.475 nan 8.150 nan 0.000 0.449 307 L N 0.329 121.738 121.223 0.310 0.000 2.141 307 L HA -0.176 4.148 4.340 -0.027 0.000 0.209 307 L C 2.461 179.434 176.870 0.173 0.000 1.094 307 L CA 1.763 56.751 54.840 0.247 0.000 0.763 307 L CB -0.534 41.623 42.059 0.162 0.000 0.908 307 L HN 0.571 nan 8.230 nan 0.000 0.437 308 K N 1.001 121.506 120.400 0.175 0.000 2.442 308 K HA -0.029 4.275 4.320 -0.027 0.000 0.198 308 K C 1.628 178.396 176.600 0.281 0.000 1.042 308 K CA 1.098 57.469 56.287 0.139 0.000 0.958 308 K CB -0.115 32.449 32.500 0.107 0.000 0.766 308 K HN 0.192 nan 8.250 nan 0.000 0.474 309 A N 0.775 123.811 122.820 0.359 0.000 2.278 309 A HA 0.457 4.761 4.320 -0.027 0.000 0.212 309 A C 0.641 178.334 177.584 0.180 0.000 1.213 309 A CA 0.243 52.458 52.037 0.296 0.000 0.840 309 A CB -0.125 18.980 19.000 0.175 0.000 0.866 309 A HN 0.501 nan 8.150 nan 0.000 0.489 310 A N -1.292 121.639 122.820 0.186 0.000 2.564 310 A HA 0.684 4.988 4.320 -0.027 0.000 0.288 310 A C -1.211 176.442 177.584 0.113 0.000 1.164 310 A CA -0.587 51.541 52.037 0.151 0.000 0.712 310 A CB 0.529 19.677 19.000 0.247 0.000 1.303 310 A HN 0.685 nan 8.150 nan 0.000 0.418 311 F N 1.087 120.983 119.950 -0.090 0.000 2.415 311 F HA 0.653 5.163 4.527 -0.028 0.000 0.348 311 F C -0.854 174.730 175.800 -0.359 0.000 1.119 311 F CA -0.481 57.410 58.000 -0.182 0.000 1.069 311 F CB 1.464 40.379 39.000 -0.142 0.000 1.124 311 F HN 0.318 nan 8.300 nan 0.000 0.472 312 V N 6.748 126.125 119.914 -0.895 0.000 2.540 312 V HA 0.483 4.587 4.120 -0.027 0.000 0.302 312 V C -0.788 174.612 176.094 -1.158 0.000 1.035 312 V CA -0.926 60.735 62.300 -1.066 0.000 0.873 312 V CB 1.610 32.852 31.823 -0.968 0.000 0.992 312 V HN 0.608 nan 8.190 nan 0.000 0.428 313 V N 4.858 124.087 119.914 -1.142 0.000 2.384 313 V HA 0.461 4.564 4.120 -0.027 0.000 0.287 313 V C -0.717 174.760 176.094 -1.027 0.000 1.020 313 V CA -0.359 61.424 62.300 -0.861 0.000 0.850 313 V CB 1.403 32.940 31.823 -0.477 0.000 0.987 313 V HN 0.706 nan 8.190 nan 0.000 0.436 314 F N 3.748 123.043 119.950 -1.091 0.000 2.351 314 F HA 0.349 4.860 4.527 -0.027 0.000 0.362 314 F C 0.758 176.174 175.800 -0.640 0.000 1.131 314 F CA -0.504 56.680 58.000 -1.359 0.000 1.187 314 F CB 0.402 37.869 39.000 -2.554 0.000 1.434 314 F HN 0.466 nan 8.300 nan 0.000 0.553 315 N N 2.093 120.771 118.700 -0.037 0.000 2.415 315 N HA 0.136 4.860 4.740 -0.027 0.000 0.250 315 N C 0.983 176.795 175.510 0.503 0.000 1.127 315 N CA -0.081 53.097 53.050 0.214 0.000 0.945 315 N CB 1.092 39.657 38.487 0.129 0.000 1.196 315 N HN 0.638 nan 8.380 nan 0.000 0.499 316 G N 2.078 111.264 108.800 0.644 0.000 3.210 316 G HA2 0.253 4.197 3.960 -0.027 0.000 0.220 316 G HA3 0.253 4.197 3.960 -0.027 0.000 0.220 316 G C 0.617 175.713 174.900 0.328 0.000 1.200 316 G CA 0.109 45.616 45.100 0.678 0.000 0.834 316 G HN 0.769 nan 8.290 nan 0.000 0.524 317 A N -0.318 122.652 122.820 0.250 0.000 2.387 317 A HA 0.389 4.693 4.320 -0.027 0.000 0.251 317 A C 1.537 179.192 177.584 0.117 0.000 1.113 317 A CA 0.345 52.464 52.037 0.137 0.000 0.794 317 A CB 0.004 19.058 19.000 0.091 0.000 1.069 317 A HN 0.156 nan 8.150 nan 0.000 0.506 318 T N 2.189 116.783 114.554 0.066 0.000 3.890 318 T HA 0.168 4.502 4.350 -0.027 0.000 0.263 318 T C -1.960 172.764 174.700 0.040 0.000 1.166 318 T CA 0.878 63.005 62.100 0.044 0.000 0.978 318 T CB -1.436 67.445 68.868 0.022 0.000 1.040 318 T HN 0.642 nan 8.240 nan 0.000 0.595 319 P HA 0.527 nan 4.420 nan 0.000 0.361 319 P C -1.323 176.128 177.300 0.253 0.000 1.322 319 P CA -0.593 62.661 63.100 0.257 0.000 1.419 319 P CB 2.308 34.198 31.700 0.317 0.000 2.650 320 T N -1.600 113.141 114.554 0.310 0.000 2.865 320 T HA 0.705 5.038 4.350 -0.027 0.000 0.294 320 T C -1.257 173.595 174.700 0.253 0.000 1.119 320 T CA -0.798 61.455 62.100 0.254 0.000 1.007 320 T CB 1.368 70.331 68.868 0.159 0.000 1.225 320 T HN 0.290 nan 8.240 nan 0.000 0.515 321 L N 1.078 122.361 121.223 0.101 0.000 2.333 321 L HA 0.807 5.130 4.340 -0.027 0.000 0.280 321 L C 0.140 176.811 176.870 -0.332 0.000 1.004 321 L CA -0.161 54.489 54.840 -0.316 0.000 0.820 321 L CB 1.328 43.126 42.059 -0.436 0.000 1.247 321 L HN 1.145 nan 8.230 nan 0.000 0.416 322 G N 3.421 111.822 108.800 -0.666 0.000 2.416 322 G HA2 0.643 4.587 3.960 -0.027 0.000 0.329 322 G HA3 0.643 4.587 3.960 -0.027 0.000 0.329 322 G C -1.587 172.773 174.900 -0.900 0.000 1.173 322 G CA -0.242 44.311 45.100 -0.913 0.000 0.929 322 G HN 0.318 nan 8.290 nan 0.000 0.475 323 F N 0.516 120.088 119.950 -0.630 0.000 2.565 323 F HA 0.759 5.270 4.527 -0.027 0.000 0.313 323 F C 0.355 175.925 175.800 -0.383 0.000 1.091 323 F CA -0.775 56.947 58.000 -0.464 0.000 0.915 323 F CB 2.786 41.560 39.000 -0.377 0.000 1.208 323 F HN 0.707 nan 8.300 nan 0.000 0.453 324 A N 1.267 124.028 122.820 -0.097 0.000 2.475 324 A HA 0.773 5.077 4.320 -0.027 0.000 0.301 324 A C -0.795 176.786 177.584 -0.006 0.000 1.059 324 A CA -0.717 51.252 52.037 -0.114 0.000 0.710 324 A CB 1.255 20.059 19.000 -0.326 0.000 1.288 324 A HN 0.610 nan 8.150 nan 0.000 0.408 325 S N 0.588 116.280 115.700 -0.013 0.000 2.600 325 S HA 0.520 4.974 4.470 -0.027 0.000 0.265 325 S C 0.228 174.866 174.600 0.062 0.000 1.325 325 S CA -0.179 58.021 58.200 -0.000 0.000 1.002 325 S CB 0.597 63.777 63.200 -0.034 0.000 0.921 325 S HN 0.800 nan 8.310 nan 0.000 0.554 326 K N 0.000 120.434 120.400 0.057 0.000 2.780 326 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 326 K CA 0.000 56.329 56.287 0.069 0.000 0.838 326 K CB 0.000 32.573 32.500 0.122 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543