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 1ht0_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWELKKP FSIEEVEVAP PKAHEVRIKM VAAGICRSDE DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RICKNPESNY CLKNDLGNPR GTLQDGTRRF TCSGKPIHHF VGVSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSVVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG QLDTMMASLL CCHEACGTSV IVGVPPDSQN DATA SEQUENCE LSINPMLLLT GRTWKGAIFG GFKSKESVPK LVADFMAKKF SLDALITNVL DATA SEQUENCE PFEKINEGFD LLRSGKSIRT VLTF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 T N -0.973 113.559 114.554 -0.037 0.000 3.001 2 T HA 0.539 4.765 4.350 -0.206 0.000 0.251 2 T C 0.661 175.324 174.700 -0.061 0.000 1.040 2 T CA 0.517 62.576 62.100 -0.067 0.000 0.985 2 T CB -0.145 68.652 68.868 -0.119 0.000 1.011 2 T HN 0.960 nan 8.240 nan 0.000 0.509 3 A N 1.237 124.033 122.820 -0.040 0.000 2.553 3 A HA 0.494 4.690 4.320 -0.206 0.000 0.258 3 A C 1.736 179.299 177.584 -0.036 0.000 1.069 3 A CA 0.412 52.428 52.037 -0.034 0.000 0.767 3 A CB -1.313 17.672 19.000 -0.024 0.000 0.997 3 A HN 1.520 nan 8.150 nan 0.000 0.512 4 G N 1.927 110.703 108.800 -0.039 0.000 2.159 4 G HA2 -0.198 3.638 3.960 -0.206 0.000 0.256 4 G HA3 -0.198 3.638 3.960 -0.206 0.000 0.256 4 G C 0.229 175.107 174.900 -0.038 0.000 0.977 4 G CA 0.681 45.759 45.100 -0.036 0.000 0.652 4 G HN 0.759 nan 8.290 nan 0.000 0.531 5 K N -0.245 120.127 120.400 -0.047 0.000 2.306 5 K HA 0.700 4.896 4.320 -0.206 0.000 0.236 5 K C 0.301 176.865 176.600 -0.059 0.000 1.013 5 K CA -0.845 55.413 56.287 -0.048 0.000 0.857 5 K CB 2.263 34.734 32.500 -0.048 0.000 1.214 5 K HN 0.061 nan 8.250 nan 0.000 0.449 6 V N 2.258 122.143 119.914 -0.048 0.000 2.686 6 V HA 0.254 4.250 4.120 -0.206 0.000 0.295 6 V C 0.429 176.480 176.094 -0.072 0.000 1.055 6 V CA -0.316 61.956 62.300 -0.047 0.000 1.050 6 V CB 0.607 32.417 31.823 -0.021 0.000 0.984 6 V HN 0.494 nan 8.190 nan 0.000 0.482 7 I N 4.763 125.276 120.570 -0.095 0.000 2.406 7 I HA 0.390 4.437 4.170 -0.206 0.000 0.290 7 I C 0.036 176.117 176.117 -0.060 0.000 0.999 7 I CA -0.627 60.583 61.300 -0.150 0.000 1.124 7 I CB 1.530 39.303 38.000 -0.379 0.000 1.289 7 I HN 0.497 nan 8.210 nan 0.000 0.441 8 K N 6.203 126.586 120.400 -0.027 0.000 2.262 8 K HA 0.501 4.697 4.320 -0.206 0.000 0.282 8 K C -0.631 176.008 176.600 0.065 0.000 1.066 8 K CA -0.397 55.910 56.287 0.034 0.000 0.901 8 K CB 1.245 33.767 32.500 0.036 0.000 1.089 8 K HN 0.767 nan 8.250 nan 0.000 0.476 9 C N 0.255 119.628 119.300 0.121 0.000 3.318 9 C HA 0.543 4.879 4.460 -0.206 0.000 0.329 9 C C -0.674 174.432 174.990 0.193 0.000 1.449 9 C CA -1.291 57.841 59.018 0.191 0.000 1.397 9 C CB 1.143 29.079 27.740 0.326 0.000 1.810 9 C HN 0.824 nan 8.230 nan 0.000 0.449 10 K N 0.972 121.512 120.400 0.234 0.000 2.205 10 K HA 0.687 4.884 4.320 -0.206 0.000 0.279 10 K C -0.337 176.468 176.600 0.341 0.000 1.027 10 K CA 0.194 56.639 56.287 0.263 0.000 0.932 10 K CB 1.057 33.740 32.500 0.306 0.000 1.032 10 K HN 1.170 nan 8.250 nan 0.000 0.466 11 A N 2.118 125.120 122.820 0.303 0.000 2.587 11 A HA 0.705 4.901 4.320 -0.206 0.000 0.293 11 A C -1.678 176.054 177.584 0.247 0.000 1.087 11 A CA -0.803 51.423 52.037 0.316 0.000 0.692 11 A CB 1.683 20.714 19.000 0.052 0.000 1.291 11 A HN 0.707 nan 8.150 nan 0.000 0.407 12 A N 0.901 123.888 122.820 0.279 0.000 2.253 12 A HA 0.612 4.808 4.320 -0.206 0.000 0.316 12 A C -0.533 177.072 177.584 0.036 0.000 1.327 12 A CA -0.341 51.714 52.037 0.030 0.000 0.917 12 A CB -0.026 18.829 19.000 -0.242 0.000 1.162 12 A HN 1.202 nan 8.150 nan 0.000 0.535 13 V N 3.273 123.196 119.914 0.016 0.000 2.472 13 V HA 0.403 4.399 4.120 -0.206 0.000 0.290 13 V C -0.301 175.721 176.094 -0.120 0.000 1.037 13 V CA -0.551 61.644 62.300 -0.174 0.000 0.908 13 V CB 1.481 33.033 31.823 -0.453 0.000 0.985 13 V HN 0.781 nan 8.190 nan 0.000 0.454 14 L N 3.995 125.108 121.223 -0.183 0.000 2.277 14 L HA 0.463 4.679 4.340 -0.206 0.000 0.284 14 L C -0.161 176.565 176.870 -0.239 0.000 1.028 14 L CA 0.265 55.011 54.840 -0.157 0.000 0.835 14 L CB 0.991 42.965 42.059 -0.141 0.000 1.215 14 L HN 0.737 nan 8.230 nan 0.000 0.425 15 W N 2.401 123.682 121.300 -0.031 0.000 2.704 15 W HA 0.268 4.809 4.660 -0.199 0.000 0.266 15 W C 0.750 177.252 176.519 -0.028 0.000 1.266 15 W CA -0.110 57.227 57.345 -0.013 0.000 1.377 15 W CB 0.471 29.923 29.460 -0.013 0.000 1.082 15 W HN 0.499 nan 8.180 nan 0.000 0.608 16 E N -0.141 120.142 120.200 0.138 0.000 2.390 16 E HA 0.303 4.529 4.350 -0.206 0.000 0.277 16 E C -0.883 175.696 176.600 -0.035 0.000 0.939 16 E CA -0.695 55.737 56.400 0.053 0.000 0.769 16 E CB 1.360 31.094 29.700 0.057 0.000 1.251 16 E HN -0.234 nan 8.360 nan 0.000 0.450 17 L N 3.240 124.441 121.223 -0.037 0.000 2.452 17 L HA 0.199 4.415 4.340 -0.206 0.000 0.267 17 L C 0.573 177.399 176.870 -0.074 0.000 1.188 17 L CA 0.049 54.850 54.840 -0.066 0.000 0.821 17 L CB 0.161 42.199 42.059 -0.036 0.000 1.102 17 L HN 0.820 nan 8.230 nan 0.000 0.470 18 K N -0.118 120.225 120.400 -0.095 0.000 3.020 18 K HA -0.180 4.016 4.320 -0.206 0.000 0.266 18 K C -0.699 175.842 176.600 -0.100 0.000 1.067 18 K CA 0.799 57.036 56.287 -0.084 0.000 0.780 18 K CB -0.898 31.577 32.500 -0.042 0.000 1.220 18 K HN 0.396 nan 8.250 nan 0.000 0.483 19 K N -0.166 120.143 120.400 -0.151 0.000 2.385 19 K HA 0.451 4.648 4.320 -0.206 0.000 0.248 19 K C -2.592 173.864 176.600 -0.240 0.000 0.955 19 K CA -2.239 53.965 56.287 -0.138 0.000 0.816 19 K CB 1.491 33.942 32.500 -0.082 0.000 1.250 19 K HN -0.251 nan 8.250 nan 0.000 0.434 20 P HA 0.124 nan 4.420 nan 0.000 0.270 20 P C -0.397 176.753 177.300 -0.250 0.000 1.223 20 P CA -0.067 62.902 63.100 -0.218 0.000 0.785 20 P CB 0.255 31.903 31.700 -0.086 0.000 0.923 21 F N -0.334 119.505 119.950 -0.186 0.000 2.459 21 F HA 0.180 4.581 4.527 -0.210 0.000 0.346 21 F C 1.461 177.207 175.800 -0.090 0.000 1.128 21 F CA 0.460 58.356 58.000 -0.174 0.000 1.268 21 F CB 0.386 39.212 39.000 -0.291 0.000 1.161 21 F HN 0.099 nan 8.300 nan 0.000 0.583 22 S N 2.990 118.807 115.700 0.196 0.000 2.422 22 S HA 0.498 4.844 4.470 -0.206 0.000 0.308 22 S C -0.569 174.103 174.600 0.119 0.000 1.097 22 S CA -0.682 57.624 58.200 0.177 0.000 1.099 22 S CB -0.103 63.307 63.200 0.350 0.000 0.976 22 S HN 0.363 nan 8.310 nan 0.000 0.471 23 I N 6.030 126.615 120.570 0.025 0.000 2.379 23 I HA 0.322 4.368 4.170 -0.206 0.000 0.290 23 I C 0.523 176.668 176.117 0.047 0.000 1.063 23 I CA 0.592 61.874 61.300 -0.030 0.000 1.351 23 I CB 0.325 38.240 38.000 -0.141 0.000 1.410 23 I HN 0.714 nan 8.210 nan 0.000 0.505 24 E N 3.995 124.249 120.200 0.091 0.000 2.449 24 E HA 0.394 4.620 4.350 -0.206 0.000 0.278 24 E C -1.235 175.440 176.600 0.124 0.000 1.059 24 E CA -1.071 55.397 56.400 0.113 0.000 0.854 24 E CB 1.031 30.822 29.700 0.153 0.000 1.465 24 E HN 0.392 nan 8.360 nan 0.000 0.462 25 E N 1.151 121.421 120.200 0.116 0.000 2.289 25 E HA 0.348 4.574 4.350 -0.206 0.000 0.278 25 E C -0.547 176.125 176.600 0.119 0.000 1.032 25 E CA -0.681 55.787 56.400 0.114 0.000 0.854 25 E CB 1.331 31.087 29.700 0.093 0.000 1.046 25 E HN 0.431 nan 8.360 nan 0.000 0.409 26 V N 1.070 121.054 119.914 0.117 0.000 3.001 26 V HA 0.598 4.595 4.120 -0.206 0.000 0.314 26 V C -1.018 175.151 176.094 0.125 0.000 1.099 26 V CA -1.020 61.349 62.300 0.116 0.000 0.989 26 V CB 1.935 33.806 31.823 0.081 0.000 1.040 26 V HN 0.610 nan 8.190 nan 0.000 0.434 27 E N 1.478 121.756 120.200 0.130 0.000 2.151 27 E HA 0.657 4.883 4.350 -0.206 0.000 0.275 27 E C -0.982 175.704 176.600 0.143 0.000 0.936 27 E CA -0.458 56.005 56.400 0.105 0.000 0.777 27 E CB 1.938 31.683 29.700 0.075 0.000 1.108 27 E HN 0.658 nan 8.360 nan 0.000 0.401 28 V N 2.667 122.646 119.914 0.108 0.000 2.357 28 V HA 0.576 4.573 4.120 -0.206 0.000 0.284 28 V C 0.306 176.394 176.094 -0.009 0.000 1.018 28 V CA -1.029 61.326 62.300 0.091 0.000 0.841 28 V CB 1.226 33.140 31.823 0.151 0.000 0.991 28 V HN 0.846 nan 8.190 nan 0.000 0.437 29 A N 8.532 131.328 122.820 -0.040 0.000 2.406 29 A HA 0.585 4.781 4.320 -0.206 0.000 0.243 29 A C -1.940 175.609 177.584 -0.059 0.000 1.082 29 A CA -0.895 51.113 52.037 -0.047 0.000 0.786 29 A CB -0.135 18.836 19.000 -0.048 0.000 1.029 29 A HN 0.656 nan 8.150 nan 0.000 0.495 30 P HA 0.248 nan 4.420 nan 0.000 0.274 30 P C -2.731 174.540 177.300 -0.048 0.000 1.237 30 P CA -1.203 61.867 63.100 -0.050 0.000 0.793 30 P CB 0.015 31.689 31.700 -0.044 0.000 0.977 31 P HA 0.261 nan 4.420 nan 0.000 0.278 31 P C -0.211 177.063 177.300 -0.043 0.000 1.238 31 P CA -0.182 62.892 63.100 -0.043 0.000 0.794 31 P CB 0.802 32.481 31.700 -0.035 0.000 0.955 32 K N 1.207 121.583 120.400 -0.040 0.000 2.273 32 K HA 0.377 4.573 4.320 -0.206 0.000 0.240 32 K C 1.780 178.347 176.600 -0.054 0.000 1.056 32 K CA 0.155 56.421 56.287 -0.036 0.000 0.910 32 K CB -0.627 31.861 32.500 -0.019 0.000 1.196 32 K HN 0.396 nan 8.250 nan 0.000 0.509 33 A N 0.307 123.087 122.820 -0.068 0.000 1.940 33 A HA -0.219 3.977 4.320 -0.206 0.000 0.221 33 A C 0.822 178.197 177.584 -0.348 0.000 1.190 33 A CA 2.000 53.928 52.037 -0.182 0.000 0.647 33 A CB -0.844 18.061 19.000 -0.158 0.000 0.821 33 A HN 0.705 nan 8.150 nan 0.000 0.457 34 H N -0.640 118.411 119.070 -0.032 0.000 2.490 34 H HA 0.444 4.876 4.556 -0.205 0.000 0.285 34 H C -0.470 174.836 175.328 -0.038 0.000 1.127 34 H CA -0.230 55.798 56.048 -0.033 0.000 0.993 34 H CB 0.247 29.989 29.762 -0.034 0.000 1.653 34 H HN 0.588 nan 8.280 nan 0.000 0.557 35 E N 0.104 120.309 120.200 0.007 0.000 2.320 35 E HA 0.607 4.833 4.350 -0.206 0.000 0.264 35 E C -0.904 175.684 176.600 -0.019 0.000 0.923 35 E CA -1.188 55.208 56.400 -0.006 0.000 0.796 35 E CB 3.078 32.765 29.700 -0.022 0.000 1.262 35 E HN -0.079 nan 8.360 nan 0.000 0.428 36 V N 1.496 121.401 119.914 -0.014 0.000 2.623 36 V HA 0.380 4.377 4.120 -0.206 0.000 0.304 36 V C -0.622 175.472 176.094 -0.001 0.000 1.054 36 V CA -0.778 61.516 62.300 -0.011 0.000 0.882 36 V CB 1.728 33.545 31.823 -0.010 0.000 1.002 36 V HN 0.530 nan 8.190 nan 0.000 0.424 37 R N 4.444 124.950 120.500 0.010 0.000 2.265 37 R HA 0.740 4.956 4.340 -0.206 0.000 0.319 37 R C -1.157 175.182 176.300 0.065 0.000 1.006 37 R CA -0.343 55.783 56.100 0.043 0.000 0.880 37 R CB 0.869 31.195 30.300 0.044 0.000 1.077 37 R HN 0.725 nan 8.270 nan 0.000 0.454 38 I N 3.611 124.219 120.570 0.062 0.000 2.474 38 I HA 0.291 4.337 4.170 -0.206 0.000 0.294 38 I C -0.318 175.738 176.117 -0.101 0.000 1.005 38 I CA -0.911 60.383 61.300 -0.009 0.000 1.113 38 I CB 2.060 40.023 38.000 -0.060 0.000 1.289 38 I HN 0.475 nan 8.210 nan 0.000 0.436 39 K N 6.110 126.377 120.400 -0.221 0.000 2.267 39 K HA 0.389 4.586 4.320 -0.206 0.000 0.282 39 K C -0.517 175.768 176.600 -0.525 0.000 1.078 39 K CA -0.703 55.212 56.287 -0.620 0.000 0.903 39 K CB 0.857 33.079 32.500 -0.463 0.000 1.111 39 K HN 0.458 nan 8.250 nan 0.000 0.475 40 M N 4.245 123.401 119.600 -0.739 0.000 2.238 40 M HA 0.017 4.373 4.480 -0.206 0.000 0.347 40 M C 0.132 176.036 176.300 -0.660 0.000 1.173 40 M CA 0.335 55.130 55.300 -0.843 0.000 1.147 40 M CB 1.461 33.111 32.600 -1.585 0.000 1.547 40 M HN 0.574 nan 8.290 nan 0.000 0.455 41 V N 2.340 122.074 119.914 -0.300 0.000 3.013 41 V HA 0.532 4.528 4.120 -0.206 0.000 0.238 41 V C 0.150 176.389 176.094 0.242 0.000 1.161 41 V CA 0.756 63.046 62.300 -0.016 0.000 1.170 41 V CB 0.403 32.204 31.823 -0.036 0.000 0.917 41 V HN 0.888 nan 8.190 nan 0.000 0.478 42 A N -0.290 122.648 122.820 0.196 0.000 2.486 42 A HA 0.910 5.107 4.320 -0.206 0.000 0.300 42 A C -0.973 176.776 177.584 0.275 0.000 1.048 42 A CA 0.095 52.284 52.037 0.253 0.000 0.696 42 A CB 1.779 20.841 19.000 0.103 0.000 1.278 42 A HN 0.665 nan 8.150 nan 0.000 0.405 43 A N 0.956 123.969 122.820 0.323 0.000 2.398 43 A HA 0.802 4.998 4.320 -0.206 0.000 0.301 43 A C 0.159 177.878 177.584 0.225 0.000 1.041 43 A CA 0.054 52.276 52.037 0.309 0.000 0.711 43 A CB 1.228 20.565 19.000 0.560 0.000 1.240 43 A HN 2.015 nan 8.150 nan 0.000 0.420 44 G N 0.622 109.509 108.800 0.145 0.000 2.448 44 G HA2 0.548 4.384 3.960 -0.206 0.000 0.285 44 G HA3 0.548 4.384 3.960 -0.206 0.000 0.285 44 G C -0.428 174.549 174.900 0.128 0.000 1.176 44 G CA -0.551 44.605 45.100 0.094 0.000 0.852 44 G HN 0.690 nan 8.290 nan 0.000 0.530 45 I N 0.993 121.588 120.570 0.042 0.000 2.307 45 I HA 0.213 4.260 4.170 -0.206 0.000 0.289 45 I C 0.179 176.245 176.117 -0.085 0.000 1.021 45 I CA -0.418 60.858 61.300 -0.040 0.000 1.224 45 I CB 1.082 38.872 38.000 -0.350 0.000 1.376 45 I HN 0.376 nan 8.210 nan 0.000 0.470 46 C N 6.274 125.568 119.300 -0.011 0.000 2.397 46 C HA 0.401 4.737 4.460 -0.206 0.000 0.343 46 C C 1.915 176.927 174.990 0.037 0.000 1.188 46 C CA -0.652 58.386 59.018 0.033 0.000 1.992 46 C CB 1.470 29.272 27.740 0.104 0.000 2.358 46 C HN 0.958 nan 8.230 nan 0.000 0.518 47 R N 2.161 122.651 120.500 -0.016 0.000 2.159 47 R HA -0.059 4.157 4.340 -0.206 0.000 0.237 47 R C 2.012 178.150 176.300 -0.269 0.000 1.131 47 R CA 2.372 58.383 56.100 -0.147 0.000 0.982 47 R CB -0.532 29.673 30.300 -0.159 0.000 0.868 47 R HN 0.825 nan 8.270 nan 0.000 0.453 48 S N 0.642 116.338 115.700 -0.008 0.000 2.402 48 S HA -0.093 4.253 4.470 -0.206 0.000 0.229 48 S C 1.109 175.857 174.600 0.247 0.000 1.021 48 S CA 1.294 59.571 58.200 0.129 0.000 0.974 48 S CB -0.218 63.057 63.200 0.124 0.000 0.800 48 S HN 0.456 nan 8.310 nan 0.000 0.484 49 D N 1.053 121.675 120.400 0.369 0.000 2.144 49 D HA -0.114 4.402 4.640 -0.206 0.000 0.200 49 D C 2.004 178.541 176.300 0.395 0.000 0.978 49 D CA 1.007 55.260 54.000 0.422 0.000 0.833 49 D CB -0.200 41.021 40.800 0.702 0.000 0.961 49 D HN 0.338 nan 8.370 nan 0.000 0.470 50 E N 0.679 121.101 120.200 0.369 0.000 2.150 50 E HA -0.180 4.046 4.350 -0.206 0.000 0.193 50 E C 1.825 178.523 176.600 0.165 0.000 0.985 50 E CA 1.087 57.670 56.400 0.305 0.000 0.814 50 E CB -0.198 29.610 29.700 0.179 0.000 0.752 50 E HN 0.304 nan 8.360 nan 0.000 0.466 51 H N -0.585 118.578 119.070 0.156 0.000 2.421 51 H HA -0.052 4.378 4.556 -0.210 0.000 0.298 51 H C 2.070 177.430 175.328 0.054 0.000 1.087 51 H CA 1.489 57.594 56.048 0.096 0.000 1.330 51 H CB -0.305 29.514 29.762 0.096 0.000 1.388 51 H HN 0.110 nan 8.280 nan 0.000 0.526 52 V N 0.161 120.164 119.914 0.148 0.000 2.379 52 V HA -0.172 3.824 4.120 -0.206 0.000 0.245 52 V C 2.721 178.803 176.094 -0.019 0.000 1.044 52 V CA 1.148 63.457 62.300 0.015 0.000 1.036 52 V CB -0.603 31.124 31.823 -0.160 0.000 0.664 52 V HN 0.179 nan 8.190 nan 0.000 0.453 53 V N 1.230 121.129 119.914 -0.026 0.000 2.287 53 V HA -0.242 3.754 4.120 -0.206 0.000 0.248 53 V C 2.676 178.742 176.094 -0.048 0.000 1.053 53 V CA 2.408 64.640 62.300 -0.113 0.000 1.027 53 V CB -0.979 30.735 31.823 -0.181 0.000 0.646 53 V HN 0.757 nan 8.190 nan 0.000 0.447 54 S N -0.090 115.627 115.700 0.029 0.000 2.453 54 S HA 0.130 4.476 4.470 -0.206 0.000 0.231 54 S C 1.731 176.351 174.600 0.034 0.000 1.005 54 S CA 1.110 59.336 58.200 0.044 0.000 0.949 54 S CB 0.264 63.523 63.200 0.099 0.000 0.774 54 S HN 1.279 nan 8.310 nan 0.000 0.510 55 G N 1.200 110.021 108.800 0.036 0.000 2.179 55 G HA2 -0.270 3.566 3.960 -0.206 0.000 0.220 55 G HA3 -0.270 3.566 3.960 -0.206 0.000 0.220 55 G C 0.568 175.485 174.900 0.028 0.000 0.990 55 G CA 0.245 45.359 45.100 0.022 0.000 0.646 55 G HN 0.547 nan 8.290 nan 0.000 0.517 56 N N -0.807 117.923 118.700 0.050 0.000 2.270 56 N HA 0.148 4.764 4.740 -0.206 0.000 0.181 56 N C 0.641 176.137 175.510 -0.023 0.000 1.016 56 N CA 0.884 53.933 53.050 -0.000 0.000 0.870 56 N CB 0.158 38.626 38.487 -0.032 0.000 0.979 56 N HN 0.423 nan 8.380 nan 0.000 0.431 57 L N 1.336 122.586 121.223 0.045 0.000 2.319 57 L HA 0.385 4.601 4.340 -0.206 0.000 0.281 57 L C -1.011 175.897 176.870 0.064 0.000 1.005 57 L CA -0.647 54.231 54.840 0.063 0.000 0.828 57 L CB 1.386 43.538 42.059 0.154 0.000 1.227 57 L HN -0.269 nan 8.230 nan 0.000 0.415 58 V N 4.557 124.499 119.914 0.045 0.000 2.488 58 V HA 0.562 4.558 4.120 -0.206 0.000 0.277 58 V C 0.449 176.574 176.094 0.053 0.000 1.046 58 V CA -0.001 62.319 62.300 0.034 0.000 0.986 58 V CB 0.953 32.787 31.823 0.018 0.000 0.989 58 V HN 0.899 nan 8.190 nan 0.000 0.475 59 T N 6.133 120.706 114.554 0.032 0.000 2.932 59 T HA 0.471 4.697 4.350 -0.206 0.000 0.318 59 T C -2.958 171.711 174.700 -0.051 0.000 1.265 59 T CA -1.035 61.088 62.100 0.038 0.000 1.036 59 T CB 2.176 71.133 68.868 0.148 0.000 1.209 59 T HN 0.548 nan 8.240 nan 0.000 0.484 60 P HA 0.362 nan 4.420 nan 0.000 0.268 60 P C -1.138 175.986 177.300 -0.293 0.000 1.204 60 P CA -0.431 62.468 63.100 -0.335 0.000 0.768 60 P CB 0.576 31.852 31.700 -0.707 0.000 0.842 61 L N 5.425 126.591 121.223 -0.095 0.000 2.322 61 L HA 0.561 4.777 4.340 -0.206 0.000 0.269 61 L C -1.934 175.072 176.870 0.226 0.000 1.012 61 L CA -2.083 52.792 54.840 0.057 0.000 0.815 61 L CB 1.014 43.087 42.059 0.023 0.000 1.295 61 L HN 0.343 nan 8.230 nan 0.000 0.438 62 P HA 0.244 nan 4.420 nan 0.000 0.275 62 P C -1.155 176.140 177.300 -0.008 0.000 1.228 62 P CA -0.121 62.945 63.100 -0.058 0.000 0.786 62 P CB 1.887 33.366 31.700 -0.369 0.000 0.927 63 V N 3.243 123.084 119.914 -0.121 0.000 3.114 63 V HA 0.457 4.454 4.120 -0.206 0.000 0.308 63 V C -0.941 175.082 176.094 -0.119 0.000 1.168 63 V CA -1.130 61.148 62.300 -0.037 0.000 1.015 63 V CB 2.350 34.190 31.823 0.028 0.000 1.050 63 V HN 0.358 nan 8.190 nan 0.000 0.433 64 I N 5.904 126.409 120.570 -0.108 0.000 2.330 64 I HA 0.356 4.402 4.170 -0.206 0.000 0.286 64 I C 0.203 176.333 176.117 0.022 0.000 1.025 64 I CA -0.194 61.029 61.300 -0.130 0.000 1.197 64 I CB 1.214 38.948 38.000 -0.443 0.000 1.358 64 I HN 0.473 nan 8.210 nan 0.000 0.467 65 L N 5.140 126.408 121.223 0.074 0.000 2.598 65 L HA 0.675 4.891 4.340 -0.206 0.000 0.202 65 L C 0.747 177.474 176.870 -0.238 0.000 1.190 65 L CA -0.450 54.387 54.840 -0.006 0.000 0.869 65 L CB 0.174 42.237 42.059 0.007 0.000 1.529 65 L HN 0.762 nan 8.230 nan 0.000 0.520 66 G N -0.285 108.186 108.800 -0.549 0.000 3.055 66 G HA2 -0.058 3.778 3.960 -0.206 0.000 0.686 66 G HA3 -0.058 3.778 3.960 -0.206 0.000 0.686 66 G C -0.407 174.371 174.900 -0.204 0.000 1.087 66 G CA -0.070 44.270 45.100 -1.266 0.000 0.779 66 G HN 1.113 nan 8.290 nan 0.000 0.599 67 H N -0.199 118.745 119.070 -0.211 0.000 3.943 67 H HA 0.243 4.681 4.556 -0.197 0.000 0.265 67 H C 0.200 175.544 175.328 0.027 0.000 1.133 67 H CA 0.492 56.497 56.048 -0.072 0.000 1.188 67 H CB 0.644 30.295 29.762 -0.186 0.000 1.486 67 H HN 0.636 nan 8.280 nan 0.000 0.795 68 E N 1.744 121.706 120.200 -0.397 0.000 2.063 68 E HA 0.634 4.860 4.350 -0.206 0.000 0.265 68 E C -0.992 175.584 176.600 -0.041 0.000 0.919 68 E CA -0.463 55.856 56.400 -0.135 0.000 0.756 68 E CB 0.833 30.421 29.700 -0.187 0.000 1.120 68 E HN 0.500 nan 8.360 nan 0.000 0.414 69 A N 2.909 125.733 122.820 0.006 0.000 2.515 69 A HA 0.918 5.114 4.320 -0.206 0.000 0.299 69 A C -1.645 175.934 177.584 -0.008 0.000 1.179 69 A CA -0.208 51.837 52.037 0.013 0.000 0.656 69 A CB 1.474 20.471 19.000 -0.006 0.000 1.306 69 A HN 0.663 nan 8.150 nan 0.000 0.459 70 A N -1.134 121.668 122.820 -0.031 0.000 2.566 70 A HA 0.893 5.089 4.320 -0.206 0.000 0.297 70 A C -0.187 177.340 177.584 -0.096 0.000 1.059 70 A CA 0.266 52.270 52.037 -0.054 0.000 0.691 70 A CB 1.137 20.109 19.000 -0.047 0.000 1.282 70 A HN 2.542 nan 8.150 nan 0.000 0.401 71 G N -0.201 108.535 108.800 -0.107 0.000 2.782 71 G HA2 0.653 4.489 3.960 -0.206 0.000 0.304 71 G HA3 0.653 4.489 3.960 -0.206 0.000 0.304 71 G C -1.600 173.236 174.900 -0.105 0.000 1.315 71 G CA -0.546 44.466 45.100 -0.147 0.000 0.791 71 G HN 0.813 nan 8.290 nan 0.000 0.519 72 I N 0.647 121.148 120.570 -0.114 0.000 2.498 72 I HA 0.311 4.357 4.170 -0.206 0.000 0.290 72 I C -0.108 175.977 176.117 -0.053 0.000 1.032 72 I CA -0.997 60.261 61.300 -0.070 0.000 1.073 72 I CB 2.307 40.272 38.000 -0.059 0.000 1.251 72 I HN 0.131 nan 8.210 nan 0.000 0.426 73 V N 6.034 125.930 119.914 -0.029 0.000 2.493 73 V HA -0.048 3.948 4.120 -0.206 0.000 0.292 73 V C 1.319 177.423 176.094 0.016 0.000 1.016 73 V CA 0.452 62.747 62.300 -0.008 0.000 1.097 73 V CB 0.680 32.498 31.823 -0.009 0.000 0.947 73 V HN 0.860 nan 8.190 nan 0.000 0.479 74 E N 3.452 123.683 120.200 0.050 0.000 2.127 74 E HA 0.020 4.247 4.350 -0.206 0.000 0.191 74 E C 0.634 177.258 176.600 0.039 0.000 0.964 74 E CA 1.063 57.512 56.400 0.082 0.000 0.832 74 E CB 0.794 30.614 29.700 0.200 0.000 0.790 74 E HN 0.845 nan 8.360 nan 0.000 0.465 75 S N -0.458 115.257 115.700 0.025 0.000 2.552 75 S HA 0.500 4.846 4.470 -0.206 0.000 0.272 75 S C -0.650 173.945 174.600 -0.009 0.000 1.150 75 S CA -0.438 57.762 58.200 0.001 0.000 0.849 75 S CB 1.459 64.654 63.200 -0.010 0.000 1.113 75 S HN 0.194 nan 8.310 nan 0.000 0.458 76 V N -0.434 119.468 119.914 -0.021 0.000 3.001 76 V HA 1.021 5.017 4.120 -0.206 0.000 0.314 76 V C 0.593 176.657 176.094 -0.050 0.000 1.099 76 V CA -0.184 62.096 62.300 -0.032 0.000 0.989 76 V CB 1.153 32.957 31.823 -0.032 0.000 1.040 76 V HN 1.491 nan 8.190 nan 0.000 0.434 77 G N 1.475 110.233 108.800 -0.069 0.000 2.606 77 G HA2 0.333 4.169 3.960 -0.206 0.000 0.252 77 G HA3 0.333 4.169 3.960 -0.206 0.000 0.252 77 G C 0.683 175.507 174.900 -0.127 0.000 1.206 77 G CA 0.396 45.436 45.100 -0.100 0.000 0.861 77 G HN 1.172 nan 8.290 nan 0.000 0.561 78 E N 0.520 120.639 120.200 -0.134 0.000 2.204 78 E HA -0.090 4.136 4.350 -0.206 0.000 0.195 78 E C 1.906 178.401 176.600 -0.174 0.000 0.990 78 E CA 1.273 57.598 56.400 -0.124 0.000 0.821 78 E CB -0.437 29.205 29.700 -0.096 0.000 0.750 78 E HN 0.494 nan 8.360 nan 0.000 0.477 79 G N 1.393 109.992 108.800 -0.335 0.000 2.813 79 G HA2 0.101 3.937 3.960 -0.206 0.000 0.209 79 G HA3 0.101 3.937 3.960 -0.206 0.000 0.209 79 G C 0.631 175.368 174.900 -0.272 0.000 1.150 79 G CA -0.102 44.721 45.100 -0.462 0.000 0.785 79 G HN 0.101 nan 8.290 nan 0.000 0.535 80 V N 1.577 121.380 119.914 -0.184 0.000 2.572 80 V HA 0.303 4.300 4.120 -0.206 0.000 0.291 80 V C 1.434 177.511 176.094 -0.029 0.000 1.039 80 V CA 1.190 63.454 62.300 -0.059 0.000 1.055 80 V CB 1.232 33.025 31.823 -0.050 0.000 0.969 80 V HN 0.409 nan 8.190 nan 0.000 0.482 81 T N -1.550 113.006 114.554 0.003 0.000 3.009 81 T HA -0.026 4.200 4.350 -0.206 0.000 0.267 81 T C 1.292 175.994 174.700 0.004 0.000 0.942 81 T CA 0.501 62.602 62.100 0.003 0.000 0.883 81 T CB 0.188 69.064 68.868 0.014 0.000 1.192 81 T HN 0.691 nan 8.240 nan 0.000 0.524 82 T N 0.857 115.415 114.554 0.006 0.000 3.057 82 T HA 0.436 4.662 4.350 -0.206 0.000 0.254 82 T C 0.594 175.293 174.700 -0.002 0.000 1.094 82 T CA 0.458 62.560 62.100 0.003 0.000 1.088 82 T CB -0.268 68.603 68.868 0.005 0.000 0.934 82 T HN 0.693 nan 8.240 nan 0.000 0.497 83 V N -2.540 117.371 119.914 -0.005 0.000 3.114 83 V HA 0.816 4.812 4.120 -0.206 0.000 0.308 83 V C -1.591 174.497 176.094 -0.011 0.000 1.168 83 V CA -1.484 60.811 62.300 -0.009 0.000 1.015 83 V CB 2.355 34.171 31.823 -0.011 0.000 1.050 83 V HN 0.143 nan 8.190 nan 0.000 0.433 84 K N 1.841 122.235 120.400 -0.011 0.000 2.477 84 K HA 0.641 4.837 4.320 -0.206 0.000 0.255 84 K C -3.045 173.549 176.600 -0.009 0.000 0.952 84 K CA -2.055 54.226 56.287 -0.011 0.000 0.826 84 K CB 2.697 35.192 32.500 -0.009 0.000 1.331 84 K HN 0.481 nan 8.250 nan 0.000 0.437 85 P HA -0.090 nan 4.420 nan 0.000 0.263 85 P C 0.491 177.790 177.300 -0.002 0.000 1.175 85 P CA 1.402 64.501 63.100 -0.001 0.000 0.761 85 P CB 0.434 32.134 31.700 0.000 0.000 0.794 86 G N 1.858 110.657 108.800 -0.002 0.000 2.234 86 G HA2 -0.182 3.654 3.960 -0.206 0.000 0.235 86 G HA3 -0.182 3.654 3.960 -0.206 0.000 0.235 86 G C -0.024 174.870 174.900 -0.010 0.000 0.997 86 G CA -0.322 44.775 45.100 -0.005 0.000 0.623 86 G HN 0.498 nan 8.290 nan 0.000 0.514 87 D N 1.306 121.698 120.400 -0.012 0.000 2.345 87 D HA 0.440 4.956 4.640 -0.206 0.000 0.247 87 D C 0.607 176.893 176.300 -0.023 0.000 1.108 87 D CA 0.176 54.167 54.000 -0.015 0.000 0.894 87 D CB 0.872 41.663 40.800 -0.014 0.000 1.203 87 D HN 0.293 nan 8.370 nan 0.000 0.430 88 K N 0.837 121.223 120.400 -0.025 0.000 2.276 88 K HA 0.417 4.613 4.320 -0.206 0.000 0.283 88 K C -0.260 176.320 176.600 -0.033 0.000 1.044 88 K CA -0.579 55.688 56.287 -0.033 0.000 0.944 88 K CB 1.097 33.578 32.500 -0.032 0.000 1.012 88 K HN 0.259 nan 8.250 nan 0.000 0.472 89 V N 0.243 120.132 119.914 -0.041 0.000 3.159 89 V HA 0.611 4.608 4.120 -0.206 0.000 0.308 89 V C -0.745 175.324 176.094 -0.042 0.000 1.190 89 V CA -1.120 61.158 62.300 -0.037 0.000 1.037 89 V CB 1.859 33.661 31.823 -0.034 0.000 1.060 89 V HN 0.619 nan 8.190 nan 0.000 0.437 90 I N 3.469 124.018 120.570 -0.034 0.000 2.418 90 I HA 0.490 4.537 4.170 -0.206 0.000 0.287 90 I C -2.501 173.596 176.117 -0.034 0.000 1.008 90 I CA -2.118 59.165 61.300 -0.029 0.000 1.104 90 I CB 3.045 41.038 38.000 -0.010 0.000 1.264 90 I HN 0.572 nan 8.210 nan 0.000 0.438 91 P HA 0.189 nan 4.420 nan 0.000 0.275 91 P C -1.182 176.079 177.300 -0.065 0.000 1.228 91 P CA -0.177 62.901 63.100 -0.036 0.000 0.786 91 P CB 0.928 32.620 31.700 -0.014 0.000 0.927 92 L N 4.116 125.266 121.223 -0.122 0.000 2.294 92 L HA 0.356 4.573 4.340 -0.206 0.000 0.283 92 L C 1.660 178.363 176.870 -0.279 0.000 1.015 92 L CA -0.765 53.901 54.840 -0.290 0.000 0.831 92 L CB 0.489 42.375 42.059 -0.289 0.000 1.217 92 L HN 0.365 nan 8.230 nan 0.000 0.420 93 F N -0.017 119.778 119.950 -0.259 0.000 2.365 93 F HA 0.037 4.418 4.527 -0.243 0.000 0.300 93 F C 0.773 176.432 175.800 -0.236 0.000 1.090 93 F CA 0.093 57.955 58.000 -0.231 0.000 1.408 93 F CB -0.334 38.530 39.000 -0.226 0.000 1.060 93 F HN 0.283 nan 8.300 nan 0.000 0.534 94 T N 4.543 118.628 114.554 -0.782 0.000 2.821 94 T HA 0.323 4.549 4.350 -0.206 0.000 0.307 94 T C -2.397 172.090 174.700 -0.356 0.000 1.034 94 T CA -1.469 60.343 62.100 -0.481 0.000 0.953 94 T CB 1.614 70.148 68.868 -0.556 0.000 0.968 94 T HN -0.020 nan 8.240 nan 0.000 0.462 95 P HA 0.224 nan 4.420 nan 0.000 0.279 95 P C -0.779 176.449 177.300 -0.120 0.000 1.282 95 P CA -0.589 62.413 63.100 -0.163 0.000 0.788 95 P CB 0.987 32.608 31.700 -0.132 0.000 1.139 96 Q N -0.183 119.566 119.800 -0.086 0.000 3.244 96 Q HA 0.216 4.432 4.340 -0.206 0.000 0.249 96 Q C 0.972 176.943 176.000 -0.049 0.000 0.951 96 Q CA -0.422 55.350 55.803 -0.051 0.000 0.740 96 Q CB -0.294 28.430 28.738 -0.023 0.000 1.334 96 Q HN 0.578 nan 8.270 nan 0.000 0.448 97 C N 0.279 119.543 119.300 -0.060 0.000 2.411 97 C HA 0.137 4.473 4.460 -0.206 0.000 0.279 97 C C 1.767 176.730 174.990 -0.045 0.000 1.288 97 C CA 1.034 60.017 59.018 -0.060 0.000 1.764 97 C CB -1.210 26.487 27.740 -0.071 0.000 1.974 97 C HN 1.029 nan 8.230 nan 0.000 0.498 98 G N 0.407 109.186 108.800 -0.034 0.000 2.184 98 G HA2 -0.316 3.520 3.960 -0.206 0.000 0.264 98 G HA3 -0.316 3.520 3.960 -0.206 0.000 0.264 98 G C 0.837 175.722 174.900 -0.024 0.000 0.975 98 G CA 0.916 46.003 45.100 -0.022 0.000 0.642 98 G HN 0.680 nan 8.290 nan 0.000 0.536 99 K N -0.715 119.666 120.400 -0.033 0.000 2.425 99 K HA 0.268 4.464 4.320 -0.206 0.000 0.201 99 K C 1.692 178.274 176.600 -0.029 0.000 1.128 99 K CA 0.426 56.694 56.287 -0.032 0.000 1.000 99 K CB 0.560 33.035 32.500 -0.042 0.000 0.961 99 K HN 0.684 nan 8.250 nan 0.000 0.555 100 C N 0.288 119.568 119.300 -0.033 0.000 2.500 100 C HA 0.342 4.678 4.460 -0.206 0.000 0.367 100 C C 1.928 176.907 174.990 -0.018 0.000 1.283 100 C CA -0.850 58.150 59.018 -0.030 0.000 2.456 100 C CB 1.349 29.063 27.740 -0.042 0.000 2.457 100 C HN 0.509 nan 8.230 nan 0.000 0.632 101 R N 0.418 120.909 120.500 -0.014 0.000 2.113 101 R HA -0.143 4.073 4.340 -0.206 0.000 0.244 101 R C 1.862 178.163 176.300 0.002 0.000 1.142 101 R CA 2.196 58.293 56.100 -0.005 0.000 0.953 101 R CB -0.216 30.083 30.300 -0.002 0.000 0.860 101 R HN 0.849 nan 8.270 nan 0.000 0.438 102 I N 0.531 121.103 120.570 0.003 0.000 2.252 102 I HA -0.257 3.789 4.170 -0.206 0.000 0.245 102 I C 2.480 178.605 176.117 0.014 0.000 1.102 102 I CA 0.889 62.199 61.300 0.016 0.000 1.385 102 I CB -1.356 36.661 38.000 0.028 0.000 1.064 102 I HN 0.356 nan 8.210 nan 0.000 0.414 103 C N 0.781 120.081 119.300 -0.000 0.000 2.432 103 C HA -0.093 4.243 4.460 -0.206 0.000 0.280 103 C C 2.671 177.665 174.990 0.007 0.000 1.353 103 C CA 0.467 59.486 59.018 0.002 0.000 1.766 103 C CB -0.828 26.905 27.740 -0.012 0.000 1.924 103 C HN 0.447 nan 8.230 nan 0.000 0.509 104 K N 0.483 120.885 120.400 0.003 0.000 2.228 104 K HA -0.040 4.157 4.320 -0.206 0.000 0.202 104 K C 0.738 177.343 176.600 0.010 0.000 1.051 104 K CA 0.343 56.633 56.287 0.005 0.000 0.960 104 K CB -0.201 32.300 32.500 0.001 0.000 0.743 104 K HN 0.366 nan 8.250 nan 0.000 0.458 105 N N 1.918 120.626 118.700 0.012 0.000 2.405 105 N HA 0.023 4.639 4.740 -0.206 0.000 0.260 105 N C -2.227 173.294 175.510 0.019 0.000 1.152 105 N CA -1.676 51.383 53.050 0.015 0.000 0.948 105 N CB 1.355 39.851 38.487 0.016 0.000 1.111 105 N HN -0.151 nan 8.380 nan 0.000 0.485 106 P HA -0.062 nan 4.420 nan 0.000 0.221 106 P C 0.333 177.644 177.300 0.018 0.000 1.145 106 P CA 1.047 64.159 63.100 0.021 0.000 0.795 106 P CB 0.445 32.156 31.700 0.018 0.000 0.775 107 E N -0.937 119.270 120.200 0.012 0.000 2.474 107 E HA 0.093 4.319 4.350 -0.206 0.000 0.195 107 E C 0.705 177.309 176.600 0.006 0.000 1.039 107 E CA 0.341 56.743 56.400 0.004 0.000 0.881 107 E CB 0.133 29.833 29.700 -0.000 0.000 0.970 107 E HN 0.309 nan 8.360 nan 0.000 0.486 108 S N 1.054 116.767 115.700 0.021 0.000 2.638 108 S HA 0.485 4.832 4.470 -0.206 0.000 0.302 108 S C 0.443 175.078 174.600 0.058 0.000 1.096 108 S CA -0.740 57.482 58.200 0.037 0.000 0.953 108 S CB 1.629 64.856 63.200 0.044 0.000 1.107 108 S HN 0.071 nan 8.310 nan 0.000 0.503 109 N N -0.577 118.178 118.700 0.092 0.000 2.036 109 N HA -0.032 4.584 4.740 -0.206 0.000 0.228 109 N C -0.728 174.875 175.510 0.155 0.000 1.368 109 N CA -0.151 52.968 53.050 0.116 0.000 0.846 109 N CB -0.286 38.286 38.487 0.141 0.000 1.145 109 N HN 0.635 nan 8.380 nan 0.000 0.502 110 Y N 2.962 123.271 120.300 0.016 0.000 2.724 110 Y HA 0.289 4.823 4.550 -0.026 0.000 0.354 110 Y C 0.526 176.422 175.900 -0.007 0.000 1.270 110 Y CA -1.326 56.779 58.100 0.008 0.000 1.902 110 Y CB -0.972 37.495 38.460 0.011 0.000 1.981 110 Y HN 0.252 nan 8.280 nan 0.000 0.428 111 C N 4.811 124.047 119.300 -0.107 0.000 2.502 111 C HA -0.089 4.248 4.460 -0.206 0.000 0.404 111 C C 1.911 176.735 174.990 -0.276 0.000 1.409 111 C CA -0.095 58.831 59.018 -0.153 0.000 1.648 111 C CB -0.797 26.867 27.740 -0.126 0.000 2.571 111 C HN 0.939 nan 8.230 nan 0.000 0.601 112 L N 3.653 124.765 121.223 -0.185 0.000 2.549 112 L HA -0.055 4.161 4.340 -0.206 0.000 0.230 112 L C 2.082 178.843 176.870 -0.182 0.000 1.162 112 L CA 1.084 55.812 54.840 -0.187 0.000 0.834 112 L CB -0.478 41.520 42.059 -0.101 0.000 0.947 112 L HN 0.692 nan 8.230 nan 0.000 0.452 113 K N 0.203 120.499 120.400 -0.174 0.000 2.444 113 K HA 0.025 4.221 4.320 -0.206 0.000 0.193 113 K C 0.442 176.944 176.600 -0.163 0.000 1.024 113 K CA -0.178 56.023 56.287 -0.144 0.000 1.077 113 K CB -0.367 32.063 32.500 -0.117 0.000 0.833 113 K HN 0.441 nan 8.250 nan 0.000 0.517 114 N N -0.136 118.421 118.700 -0.239 0.000 2.340 114 N HA -0.061 4.555 4.740 -0.206 0.000 0.236 114 N C -0.145 175.275 175.510 -0.150 0.000 1.296 114 N CA 0.012 52.924 53.050 -0.229 0.000 0.896 114 N CB 0.655 38.896 38.487 -0.410 0.000 1.127 114 N HN -0.166 nan 8.380 nan 0.000 0.442 115 D N -0.064 120.281 120.400 -0.092 0.000 2.788 115 D HA 0.238 4.755 4.640 -0.206 0.000 0.289 115 D C 0.029 176.318 176.300 -0.018 0.000 1.340 115 D CA -0.194 53.777 54.000 -0.048 0.000 0.831 115 D CB -0.041 40.737 40.800 -0.036 0.000 1.103 115 D HN 0.494 nan 8.370 nan 0.000 0.476 116 L N -0.625 120.608 121.223 0.018 0.000 2.269 116 L HA 0.362 4.579 4.340 -0.206 0.000 0.200 116 L C 2.499 179.442 176.870 0.122 0.000 1.069 116 L CA 1.118 56.009 54.840 0.086 0.000 0.804 116 L CB -0.728 41.460 42.059 0.214 0.000 0.987 116 L HN 0.225 nan 8.230 nan 0.000 0.468 117 G N -0.520 108.384 108.800 0.174 0.000 2.480 117 G HA2 -0.297 3.539 3.960 -0.206 0.000 0.216 117 G HA3 -0.297 3.539 3.960 -0.206 0.000 0.216 117 G C 0.658 175.603 174.900 0.075 0.000 1.200 117 G CA 0.833 46.023 45.100 0.149 0.000 0.782 117 G HN 0.398 nan 8.290 nan 0.000 0.554 118 N N 0.438 119.170 118.700 0.053 0.000 2.727 118 N HA 0.402 5.018 4.740 -0.206 0.000 0.252 118 N C -2.927 172.600 175.510 0.028 0.000 1.283 118 N CA -1.137 51.934 53.050 0.035 0.000 0.782 118 N CB 1.656 40.158 38.487 0.026 0.000 1.199 118 N HN -0.068 nan 8.380 nan 0.000 0.520 119 P HA -0.003 nan 4.420 nan 0.000 0.260 119 P C 0.266 177.581 177.300 0.024 0.000 1.172 119 P CA 0.264 63.386 63.100 0.038 0.000 0.760 119 P CB 0.730 32.470 31.700 0.066 0.000 0.773 120 R N 2.470 122.990 120.500 0.033 0.000 2.225 120 R HA 0.155 4.371 4.340 -0.206 0.000 0.194 120 R C 1.209 177.565 176.300 0.093 0.000 0.957 120 R CA 0.614 56.742 56.100 0.045 0.000 1.042 120 R CB -0.003 30.320 30.300 0.038 0.000 1.004 120 R HN 0.779 nan 8.270 nan 0.000 0.509 121 G N 2.408 111.277 108.800 0.115 0.000 2.246 121 G HA2 -0.284 3.553 3.960 -0.206 0.000 0.273 121 G HA3 -0.284 3.553 3.960 -0.206 0.000 0.273 121 G C 0.141 175.226 174.900 0.308 0.000 1.055 121 G CA 0.833 46.073 45.100 0.232 0.000 0.851 121 G HN 0.479 nan 8.290 nan 0.000 0.500 122 T N -3.152 111.475 114.554 0.122 0.000 2.742 122 T HA 0.799 5.026 4.350 -0.206 0.000 0.282 122 T C 0.435 174.986 174.700 -0.248 0.000 1.025 122 T CA -1.038 61.039 62.100 -0.038 0.000 1.020 122 T CB 2.088 70.955 68.868 -0.002 0.000 1.317 122 T HN 0.423 nan 8.240 nan 0.000 0.538 123 L N 0.676 121.677 121.223 -0.371 0.000 2.448 123 L HA 0.373 4.589 4.340 -0.206 0.000 0.258 123 L C 2.126 178.901 176.870 -0.159 0.000 1.104 123 L CA -0.864 53.787 54.840 -0.315 0.000 0.800 123 L CB 0.493 42.351 42.059 -0.335 0.000 1.241 123 L HN 0.847 nan 8.230 nan 0.000 0.472 124 Q N 0.252 119.979 119.800 -0.123 0.000 2.297 124 Q HA -0.214 4.002 4.340 -0.206 0.000 0.208 124 Q C 0.768 176.725 176.000 -0.072 0.000 0.981 124 Q CA 1.565 57.315 55.803 -0.089 0.000 0.876 124 Q CB -0.083 28.605 28.738 -0.083 0.000 0.921 124 Q HN 0.634 nan 8.270 nan 0.000 0.446 125 D N -1.473 118.884 120.400 -0.072 0.000 2.328 125 D HA 0.036 4.552 4.640 -0.206 0.000 0.226 125 D C 1.005 177.279 176.300 -0.044 0.000 1.066 125 D CA 0.714 54.683 54.000 -0.052 0.000 0.861 125 D CB -0.020 40.755 40.800 -0.042 0.000 0.912 125 D HN 0.241 nan 8.370 nan 0.000 0.521 126 G N -0.014 108.755 108.800 -0.051 0.000 2.162 126 G HA2 -0.265 3.571 3.960 -0.206 0.000 0.260 126 G HA3 -0.265 3.571 3.960 -0.206 0.000 0.260 126 G C 0.448 175.335 174.900 -0.021 0.000 0.976 126 G CA 0.806 45.889 45.100 -0.029 0.000 0.655 126 G HN 0.853 nan 8.290 nan 0.000 0.533 127 T N -2.731 111.795 114.554 -0.046 0.000 2.927 127 T HA 0.816 5.042 4.350 -0.206 0.000 0.286 127 T C -0.071 174.600 174.700 -0.049 0.000 1.040 127 T CA -0.827 61.255 62.100 -0.030 0.000 1.010 127 T CB 2.263 71.116 68.868 -0.025 0.000 1.177 127 T HN 0.420 nan 8.240 nan 0.000 0.546 128 R N -0.169 120.340 120.500 0.014 0.000 2.711 128 R HA 0.555 4.771 4.340 -0.206 0.000 0.284 128 R C 0.746 177.097 176.300 0.085 0.000 0.968 128 R CA -1.102 55.070 56.100 0.120 0.000 0.924 128 R CB 1.407 31.808 30.300 0.168 0.000 1.162 128 R HN 0.472 nan 8.270 nan 0.000 0.465 129 R N 1.105 121.674 120.500 0.114 0.000 2.365 129 R HA 0.193 4.409 4.340 -0.206 0.000 0.223 129 R C -0.313 175.848 176.300 -0.232 0.000 0.899 129 R CA 0.261 56.271 56.100 -0.149 0.000 1.059 129 R CB 0.369 30.503 30.300 -0.277 0.000 1.086 129 R HN 0.314 nan 8.270 nan 0.000 0.522 130 F N 1.136 121.091 119.950 0.009 0.000 2.422 130 F HA 0.398 4.797 4.527 -0.212 0.000 0.333 130 F C 0.806 176.589 175.800 -0.028 0.000 1.095 130 F CA -0.734 57.233 58.000 -0.056 0.000 1.038 130 F CB 1.680 40.584 39.000 -0.161 0.000 1.156 130 F HN -0.188 nan 8.300 nan 0.000 0.483 131 T N -0.967 113.714 114.554 0.211 0.000 2.923 131 T HA 0.592 4.818 4.350 -0.206 0.000 0.311 131 T C -1.488 173.292 174.700 0.133 0.000 1.183 131 T CA -0.904 61.275 62.100 0.132 0.000 1.020 131 T CB 1.276 70.203 68.868 0.098 0.000 1.165 131 T HN 0.876 nan 8.240 nan 0.000 0.482 132 C N 2.095 121.485 119.300 0.150 0.000 2.642 132 C HA 0.676 5.012 4.460 -0.206 0.000 0.344 132 C C 0.579 175.709 174.990 0.233 0.000 1.110 132 C CA 0.095 59.231 59.018 0.197 0.000 1.298 132 C CB 0.157 28.044 27.740 0.246 0.000 1.827 132 C HN 1.390 nan 8.230 nan 0.000 0.467 133 S N 3.517 119.315 115.700 0.163 0.000 3.581 133 S HA -0.133 4.213 4.470 -0.206 0.000 0.354 133 S C 1.309 175.969 174.600 0.100 0.000 1.059 133 S CA 1.832 60.099 58.200 0.112 0.000 1.060 133 S CB -1.467 61.787 63.200 0.090 0.000 0.908 133 S HN 2.657 nan 8.310 nan 0.000 0.475 134 G N -0.145 108.712 108.800 0.096 0.000 2.458 134 G HA2 -0.345 3.492 3.960 -0.206 0.000 0.237 134 G HA3 -0.345 3.492 3.960 -0.206 0.000 0.237 134 G C 0.067 175.022 174.900 0.091 0.000 1.113 134 G CA 0.603 45.750 45.100 0.078 0.000 0.655 134 G HN 0.545 nan 8.290 nan 0.000 0.513 135 K N 2.204 122.682 120.400 0.130 0.000 2.401 135 K HA 0.383 4.579 4.320 -0.206 0.000 0.278 135 K C -2.311 174.354 176.600 0.108 0.000 1.018 135 K CA -1.474 54.896 56.287 0.139 0.000 0.981 135 K CB 0.816 33.456 32.500 0.233 0.000 0.933 135 K HN 0.202 nan 8.250 nan 0.000 0.477 136 P HA 0.166 nan 4.420 nan 0.000 0.271 136 P C -0.450 176.819 177.300 -0.051 0.000 1.218 136 P CA -0.087 63.017 63.100 0.008 0.000 0.780 136 P CB 0.577 32.255 31.700 -0.035 0.000 0.901 137 I N 2.082 122.635 120.570 -0.028 0.000 2.465 137 I HA 0.283 4.330 4.170 -0.206 0.000 0.291 137 I C 0.493 176.615 176.117 0.008 0.000 1.014 137 I CA -0.750 60.498 61.300 -0.086 0.000 1.093 137 I CB 1.040 38.964 38.000 -0.126 0.000 1.267 137 I HN 0.439 nan 8.210 nan 0.000 0.431 138 H N 4.413 123.542 119.070 0.097 0.000 2.707 138 H HA 0.244 4.675 4.556 -0.207 0.000 0.359 138 H C 0.192 175.679 175.328 0.264 0.000 1.113 138 H CA 0.263 56.433 56.048 0.203 0.000 1.422 138 H CB 0.633 30.479 29.762 0.140 0.000 1.443 138 H HN 0.416 nan 8.280 nan 0.000 0.591 139 H N 1.364 120.670 119.070 0.393 0.000 2.509 139 H HA 0.154 4.589 4.556 -0.201 0.000 0.359 139 H C -0.709 174.835 175.328 0.360 0.000 1.253 139 H CA -0.339 55.944 56.048 0.391 0.000 1.373 139 H CB 1.282 31.216 29.762 0.288 0.000 1.555 139 H HN 0.468 nan 8.280 nan 0.000 0.586 140 F N 1.036 121.143 119.950 0.262 0.000 2.507 140 F HA 0.160 4.585 4.527 -0.170 0.000 0.328 140 F C 0.554 176.429 175.800 0.125 0.000 1.136 140 F CA -0.889 57.196 58.000 0.141 0.000 0.930 140 F CB 0.743 39.795 39.000 0.087 0.000 1.166 140 F HN 0.423 nan 8.300 nan 0.000 0.436 141 V N 3.326 123.057 119.914 -0.306 0.000 4.614 141 V HA -0.250 3.746 4.120 -0.206 0.000 0.246 141 V C 0.920 176.961 176.094 -0.088 0.000 0.564 141 V CA 1.237 63.352 62.300 -0.309 0.000 0.790 141 V CB -2.420 29.045 31.823 -0.595 0.000 0.747 141 V HN 2.076 nan 8.190 nan 0.000 1.119 142 G N -1.531 107.276 108.800 0.011 0.000 2.196 142 G HA2 -0.244 3.592 3.960 -0.206 0.000 0.268 142 G HA3 -0.244 3.592 3.960 -0.206 0.000 0.268 142 G C 1.015 175.978 174.900 0.105 0.000 0.975 142 G CA 1.294 46.413 45.100 0.030 0.000 0.648 142 G HN 2.265 nan 8.290 nan 0.000 0.538 143 V N -4.022 115.972 119.914 0.133 0.000 3.307 143 V HA 0.543 4.539 4.120 -0.206 0.000 0.244 143 V C 1.468 177.686 176.094 0.208 0.000 1.196 143 V CA 1.102 63.489 62.300 0.145 0.000 1.132 143 V CB -0.162 31.713 31.823 0.086 0.000 0.875 143 V HN 1.133 nan 8.190 nan 0.000 0.468 144 S N 2.424 118.270 115.700 0.244 0.000 3.231 144 S HA -0.176 4.170 4.470 -0.206 0.000 0.334 144 S C 1.174 175.829 174.600 0.092 0.000 0.910 144 S CA 1.131 59.455 58.200 0.208 0.000 1.342 144 S CB -1.350 62.029 63.200 0.299 0.000 0.950 144 S HN 1.172 nan 8.310 nan 0.000 0.526 145 T N -2.070 112.469 114.554 -0.025 0.000 3.148 145 T HA 0.175 4.401 4.350 -0.206 0.000 0.253 145 T C 0.519 175.259 174.700 0.067 0.000 1.134 145 T CA 0.108 62.172 62.100 -0.059 0.000 1.051 145 T CB -0.333 68.481 68.868 -0.090 0.000 0.959 145 T HN 0.587 nan 8.240 nan 0.000 0.525 146 F N 2.495 122.486 119.950 0.067 0.000 2.833 146 F HA 0.478 4.887 4.527 -0.195 0.000 0.327 146 F C 0.909 176.738 175.800 0.049 0.000 1.184 146 F CA -0.847 57.227 58.000 0.122 0.000 1.328 146 F CB -0.028 39.029 39.000 0.095 0.000 1.440 146 F HN 0.194 nan 8.300 nan 0.000 0.569 147 S N -0.215 115.508 115.700 0.039 0.000 2.537 147 S HA 0.181 4.527 4.470 -0.206 0.000 0.270 147 S C 0.456 174.886 174.600 -0.283 0.000 1.142 147 S CA -0.645 57.532 58.200 -0.037 0.000 0.870 147 S CB 1.874 65.046 63.200 -0.045 0.000 1.112 147 S HN 0.436 nan 8.310 nan 0.000 0.466 148 Q N 0.938 120.657 119.800 -0.134 0.000 2.170 148 Q HA -0.018 4.198 4.340 -0.206 0.000 0.203 148 Q C -0.669 174.996 176.000 -0.558 0.000 0.976 148 Q CA 1.462 57.080 55.803 -0.309 0.000 0.858 148 Q CB 0.042 28.808 28.738 0.046 0.000 0.907 148 Q HN 0.667 nan 8.270 nan 0.000 0.433 149 Y N -1.708 118.528 120.300 -0.107 0.000 2.492 149 Y HA 0.407 4.833 4.550 -0.208 0.000 0.346 149 Y C -0.204 175.738 175.900 0.070 0.000 0.997 149 Y CA -0.726 57.346 58.100 -0.047 0.000 1.025 149 Y CB 2.537 41.002 38.460 0.008 0.000 1.263 149 Y HN -0.328 nan 8.280 nan 0.000 0.454 150 T N 1.597 116.267 114.554 0.193 0.000 2.883 150 T HA 0.747 4.974 4.350 -0.206 0.000 0.301 150 T C -1.963 172.800 174.700 0.105 0.000 1.158 150 T CA -0.542 61.700 62.100 0.236 0.000 1.007 150 T CB 1.211 70.207 68.868 0.215 0.000 1.186 150 T HN 0.341 nan 8.240 nan 0.000 0.499 151 V N 3.844 123.773 119.914 0.024 0.000 2.448 151 V HA 0.782 4.778 4.120 -0.206 0.000 0.295 151 V C -0.007 176.101 176.094 0.024 0.000 1.025 151 V CA -0.580 61.716 62.300 -0.007 0.000 0.859 151 V CB 1.291 33.068 31.823 -0.076 0.000 0.988 151 V HN 0.853 nan 8.190 nan 0.000 0.431 152 V N 0.831 120.750 119.914 0.009 0.000 3.040 152 V HA 0.676 4.672 4.120 -0.206 0.000 0.312 152 V C -0.458 175.622 176.094 -0.022 0.000 1.115 152 V CA -0.886 61.414 62.300 0.000 0.000 0.998 152 V CB 2.261 34.090 31.823 0.010 0.000 1.042 152 V HN 0.735 nan 8.190 nan 0.000 0.433 153 D N 1.728 122.106 120.400 -0.037 0.000 2.399 153 D HA 0.067 4.584 4.640 -0.206 0.000 0.241 153 D C 0.890 177.179 176.300 -0.018 0.000 1.133 153 D CA 0.531 54.513 54.000 -0.030 0.000 0.890 153 D CB 1.836 42.607 40.800 -0.048 0.000 1.201 153 D HN 0.930 nan 8.370 nan 0.000 0.432 154 E N 1.665 121.869 120.200 0.006 0.000 2.118 154 E HA -0.244 3.982 4.350 -0.206 0.000 0.195 154 E C 1.181 177.776 176.600 -0.010 0.000 0.992 154 E CA 1.119 57.526 56.400 0.010 0.000 0.804 154 E CB 0.109 29.840 29.700 0.051 0.000 0.741 154 E HN 0.429 nan 8.360 nan 0.000 0.458 155 N N -0.042 118.644 118.700 -0.023 0.000 2.521 155 N HA -0.040 4.577 4.740 -0.206 0.000 0.188 155 N C 0.495 175.970 175.510 -0.059 0.000 1.146 155 N CA 0.881 53.907 53.050 -0.040 0.000 0.893 155 N CB 0.371 38.828 38.487 -0.051 0.000 0.975 155 N HN 0.101 nan 8.380 nan 0.000 0.451 156 A N -0.416 122.369 122.820 -0.059 0.000 2.630 156 A HA 0.519 4.715 4.320 -0.206 0.000 0.290 156 A C -0.290 177.255 177.584 -0.066 0.000 1.267 156 A CA -0.465 51.525 52.037 -0.078 0.000 0.950 156 A CB 0.155 19.110 19.000 -0.074 0.000 1.144 156 A HN 0.167 nan 8.150 nan 0.000 0.527 157 V N -0.337 119.546 119.914 -0.051 0.000 2.777 157 V HA 0.759 4.755 4.120 -0.206 0.000 0.306 157 V C -1.095 174.979 176.094 -0.033 0.000 1.112 157 V CA -0.061 62.214 62.300 -0.041 0.000 0.917 157 V CB 1.693 33.498 31.823 -0.029 0.000 1.018 157 V HN 0.801 nan 8.190 nan 0.000 0.426 158 A N 5.735 128.537 122.820 -0.031 0.000 2.342 158 A HA 0.759 4.955 4.320 -0.206 0.000 0.323 158 A C -0.540 177.034 177.584 -0.017 0.000 1.125 158 A CA -0.792 51.233 52.037 -0.019 0.000 0.785 158 A CB 1.401 20.393 19.000 -0.013 0.000 1.221 158 A HN 0.943 nan 8.150 nan 0.000 0.463 159 K N 2.817 123.210 120.400 -0.012 0.000 2.276 159 K HA 0.536 4.732 4.320 -0.206 0.000 0.283 159 K C -0.404 176.189 176.600 -0.011 0.000 1.044 159 K CA -0.235 56.044 56.287 -0.013 0.000 0.944 159 K CB 0.257 32.752 32.500 -0.009 0.000 1.012 159 K HN 0.711 nan 8.250 nan 0.000 0.472 160 I N -0.712 119.849 120.570 -0.015 0.000 3.170 160 I HA 0.383 4.429 4.170 -0.206 0.000 0.312 160 I C -0.247 175.862 176.117 -0.013 0.000 1.085 160 I CA -1.176 60.115 61.300 -0.015 0.000 0.999 160 I CB 1.360 39.344 38.000 -0.025 0.000 1.233 160 I HN 0.503 nan 8.210 nan 0.000 0.467 161 D N 1.845 122.240 120.400 -0.009 0.000 2.531 161 D HA 0.014 4.530 4.640 -0.206 0.000 0.239 161 D C 1.098 177.393 176.300 -0.008 0.000 1.144 161 D CA 0.711 54.708 54.000 -0.004 0.000 0.869 161 D CB 1.669 42.473 40.800 0.006 0.000 1.160 161 D HN 0.742 nan 8.370 nan 0.000 0.484 162 A N 3.950 126.766 122.820 -0.007 0.000 2.070 162 A HA -0.049 4.147 4.320 -0.206 0.000 0.220 162 A C 1.869 179.450 177.584 -0.005 0.000 1.159 162 A CA 1.651 53.683 52.037 -0.008 0.000 0.656 162 A CB -0.090 18.906 19.000 -0.007 0.000 0.800 162 A HN 0.612 nan 8.150 nan 0.000 0.453 163 A N -0.498 122.322 122.820 -0.000 0.000 2.275 163 A HA 0.410 4.607 4.320 -0.206 0.000 0.212 163 A C 0.951 178.545 177.584 0.016 0.000 1.201 163 A CA 0.114 52.154 52.037 0.006 0.000 0.843 163 A CB -0.297 18.706 19.000 0.005 0.000 0.873 163 A HN 0.269 nan 8.150 nan 0.000 0.492 164 S N 2.848 118.553 115.700 0.008 0.000 2.533 164 S HA 0.280 4.627 4.470 -0.206 0.000 0.282 164 S C -2.459 172.135 174.600 -0.011 0.000 1.304 164 S CA -0.483 57.718 58.200 0.003 0.000 1.063 164 S CB 0.379 63.551 63.200 -0.047 0.000 0.881 164 S HN 0.374 nan 8.310 nan 0.000 0.493 165 P HA 0.160 nan 4.420 nan 0.000 0.273 165 P C 0.552 177.812 177.300 -0.067 0.000 1.428 165 P CA -0.235 62.866 63.100 0.002 0.000 0.995 165 P CB 0.290 32.031 31.700 0.069 0.000 1.286 166 L N 2.663 123.854 121.223 -0.052 0.000 2.127 166 L HA -0.188 4.028 4.340 -0.206 0.000 0.211 166 L C 2.435 179.276 176.870 -0.048 0.000 1.089 166 L CA 1.501 56.303 54.840 -0.062 0.000 0.757 166 L CB -0.881 41.155 42.059 -0.039 0.000 0.899 166 L HN 0.369 nan 8.230 nan 0.000 0.434 167 E N 1.162 121.349 120.200 -0.022 0.000 2.409 167 E HA -0.190 4.037 4.350 -0.206 0.000 0.198 167 E C 1.374 177.961 176.600 -0.022 0.000 1.024 167 E CA 1.059 57.457 56.400 -0.002 0.000 0.861 167 E CB 0.101 29.809 29.700 0.013 0.000 0.788 167 E HN 0.554 nan 8.360 nan 0.000 0.521 168 K N 0.357 120.712 120.400 -0.074 0.000 2.309 168 K HA 0.066 4.262 4.320 -0.206 0.000 0.210 168 K C 2.194 178.638 176.600 -0.261 0.000 1.114 168 K CA 0.832 57.048 56.287 -0.118 0.000 0.912 168 K CB 0.121 32.581 32.500 -0.066 0.000 1.198 168 K HN 0.072 nan 8.250 nan 0.000 0.471 169 V N 1.161 120.816 119.914 -0.432 0.000 3.186 169 V HA -0.205 3.791 4.120 -0.206 0.000 0.270 169 V C 2.287 178.273 176.094 -0.180 0.000 1.149 169 V CA 1.429 63.458 62.300 -0.451 0.000 1.160 169 V CB -1.842 29.672 31.823 -0.515 0.000 0.758 169 V HN 0.463 nan 8.190 nan 0.000 0.516 170 C N -0.372 118.869 119.300 -0.100 0.000 2.419 170 C HA -0.008 4.329 4.460 -0.206 0.000 0.281 170 C C 2.432 177.439 174.990 0.028 0.000 1.336 170 C CA 0.448 59.454 59.018 -0.020 0.000 1.770 170 C CB -1.878 25.868 27.740 0.010 0.000 1.929 170 C HN 0.575 nan 8.230 nan 0.000 0.509 171 L N 0.734 121.971 121.223 0.023 0.000 2.265 171 L HA -0.053 4.163 4.340 -0.206 0.000 0.215 171 L C 2.595 179.576 176.870 0.184 0.000 1.117 171 L CA 1.366 56.267 54.840 0.101 0.000 0.782 171 L CB -0.611 41.507 42.059 0.098 0.000 0.914 171 L HN 0.368 nan 8.230 nan 0.000 0.441 172 I N 0.023 120.675 120.570 0.136 0.000 2.830 172 I HA -0.119 3.927 4.170 -0.206 0.000 0.263 172 I C 2.413 178.704 176.117 0.292 0.000 1.230 172 I CA 0.859 62.280 61.300 0.201 0.000 1.480 172 I CB -0.487 37.575 38.000 0.103 0.000 1.095 172 I HN 0.230 nan 8.210 nan 0.000 0.455 173 G N -0.677 108.268 108.800 0.242 0.000 2.534 173 G HA2 -0.156 3.680 3.960 -0.206 0.000 0.217 173 G HA3 -0.156 3.680 3.960 -0.206 0.000 0.217 173 G C 1.154 176.348 174.900 0.490 0.000 1.128 173 G CA 0.916 46.176 45.100 0.267 0.000 0.784 173 G HN 0.496 nan 8.290 nan 0.000 0.542 174 C N -2.612 117.009 119.300 0.534 0.000 3.301 174 C HA 0.457 4.794 4.460 -0.206 0.000 0.172 174 C C 2.871 178.141 174.990 0.466 0.000 2.629 174 C CA 1.535 60.963 59.018 0.683 0.000 0.959 174 C CB -0.467 27.578 27.740 0.509 0.000 1.292 174 C HN 0.397 nan 8.230 nan 0.000 0.693 175 G N 0.938 109.920 108.800 0.303 0.000 2.681 175 G HA2 -0.328 3.508 3.960 -0.206 0.000 0.220 175 G HA3 -0.328 3.508 3.960 -0.206 0.000 0.220 175 G C 1.364 176.380 174.900 0.195 0.000 1.210 175 G CA 1.815 47.051 45.100 0.226 0.000 0.783 175 G HN 0.690 nan 8.290 nan 0.000 0.609 176 F N 1.772 121.771 119.950 0.083 0.000 2.051 176 F HA -0.092 4.311 4.527 -0.206 0.000 0.296 176 F C 3.076 178.866 175.800 -0.017 0.000 1.122 176 F CA 2.152 60.158 58.000 0.010 0.000 1.201 176 F CB -0.313 38.655 39.000 -0.053 0.000 0.978 176 F HN 0.177 nan 8.300 nan 0.000 0.472 177 S N -0.213 115.407 115.700 -0.133 0.000 2.374 177 S HA -0.230 4.116 4.470 -0.206 0.000 0.227 177 S C 1.913 176.391 174.600 -0.203 0.000 1.037 177 S CA 1.879 59.888 58.200 -0.318 0.000 1.024 177 S CB -0.811 62.098 63.200 -0.484 0.000 0.861 177 S HN 0.509 nan 8.310 nan 0.000 0.456 178 T N 1.460 115.972 114.554 -0.070 0.000 2.674 178 T HA -0.049 4.178 4.350 -0.206 0.000 0.265 178 T C 2.080 176.757 174.700 -0.038 0.000 1.039 178 T CA 1.407 63.529 62.100 0.036 0.000 1.150 178 T CB -0.915 68.088 68.868 0.226 0.000 0.864 178 T HN 0.551 nan 8.240 nan 0.000 0.427 179 G N -0.357 108.395 108.800 -0.081 0.000 2.433 179 G HA2 -0.226 3.610 3.960 -0.206 0.000 0.216 179 G HA3 -0.226 3.610 3.960 -0.206 0.000 0.216 179 G C 1.393 176.149 174.900 -0.240 0.000 1.186 179 G CA 0.707 45.724 45.100 -0.139 0.000 0.779 179 G HN 0.510 nan 8.290 nan 0.000 0.543 180 Y N 1.727 121.706 120.300 -0.534 0.000 2.145 180 Y HA -0.064 4.361 4.550 -0.208 0.000 0.286 180 Y C 2.907 178.618 175.900 -0.316 0.000 1.145 180 Y CA 1.828 59.603 58.100 -0.543 0.000 1.148 180 Y CB -0.420 37.441 38.460 -0.999 0.000 0.981 180 Y HN 0.163 nan 8.280 nan 0.000 0.507 181 G N -1.258 107.519 108.800 -0.039 0.000 2.440 181 G HA2 -0.276 3.560 3.960 -0.206 0.000 0.218 181 G HA3 -0.276 3.560 3.960 -0.206 0.000 0.218 181 G C 1.846 176.583 174.900 -0.271 0.000 1.154 181 G CA 1.119 46.054 45.100 -0.275 0.000 0.767 181 G HN 0.429 nan 8.290 nan 0.000 0.552 182 S N 0.834 116.439 115.700 -0.159 0.000 2.402 182 S HA -0.084 4.262 4.470 -0.206 0.000 0.233 182 S C 2.612 177.251 174.600 0.065 0.000 1.030 182 S CA 1.420 59.607 58.200 -0.021 0.000 1.003 182 S CB -0.240 62.992 63.200 0.054 0.000 0.813 182 S HN 0.635 nan 8.310 nan 0.000 0.477 183 A N 0.448 123.162 122.820 -0.176 0.000 1.887 183 A HA 0.169 4.365 4.320 -0.206 0.000 0.212 183 A C 2.247 179.693 177.584 -0.229 0.000 1.198 183 A CA 0.771 52.692 52.037 -0.193 0.000 0.628 183 A CB -0.512 18.190 19.000 -0.495 0.000 0.847 183 A HN 0.327 nan 8.150 nan 0.000 0.449 184 V N 0.056 119.769 119.914 -0.335 0.000 2.591 184 V HA -0.090 3.906 4.120 -0.206 0.000 0.249 184 V C 2.356 178.327 176.094 -0.205 0.000 1.053 184 V CA 2.239 64.366 62.300 -0.287 0.000 1.068 184 V CB -0.326 31.299 31.823 -0.331 0.000 0.689 184 V HN 0.667 nan 8.190 nan 0.000 0.462 185 K N -0.730 119.523 120.400 -0.246 0.000 2.329 185 K HA 0.068 4.265 4.320 -0.206 0.000 0.198 185 K C 1.876 178.375 176.600 -0.170 0.000 1.085 185 K CA 0.595 56.736 56.287 -0.244 0.000 0.961 185 K CB 0.659 32.887 32.500 -0.454 0.000 0.971 185 K HN 0.222 nan 8.250 nan 0.000 0.502 186 V N 1.314 121.142 119.914 -0.143 0.000 2.278 186 V HA -0.038 3.959 4.120 -0.206 0.000 0.238 186 V C 2.363 178.449 176.094 -0.013 0.000 1.039 186 V CA 1.939 64.201 62.300 -0.064 0.000 1.017 186 V CB -0.418 31.388 31.823 -0.028 0.000 0.657 186 V HN 0.418 nan 8.190 nan 0.000 0.462 187 A N -1.239 121.598 122.820 0.028 0.000 1.968 187 A HA -0.107 4.089 4.320 -0.206 0.000 0.217 187 A C 1.244 178.807 177.584 -0.035 0.000 1.169 187 A CA 1.081 53.137 52.037 0.032 0.000 0.638 187 A CB -0.399 18.622 19.000 0.034 0.000 0.812 187 A HN 0.610 nan 8.150 nan 0.000 0.446 188 K N -0.820 119.510 120.400 -0.118 0.000 3.244 188 K HA -0.114 4.082 4.320 -0.206 0.000 0.270 188 K C -0.480 175.938 176.600 -0.304 0.000 1.016 188 K CA 0.341 56.543 56.287 -0.142 0.000 0.754 188 K CB -2.192 30.285 32.500 -0.038 0.000 1.326 188 K HN 0.270 nan 8.250 nan 0.000 0.465 189 V N 1.593 121.159 119.914 -0.580 0.000 2.681 189 V HA -0.085 3.911 4.120 -0.206 0.000 0.306 189 V C 1.342 177.202 176.094 -0.391 0.000 1.077 189 V CA 1.054 62.778 62.300 -0.960 0.000 1.224 189 V CB 0.676 32.132 31.823 -0.613 0.000 0.879 189 V HN 0.508 nan 8.190 nan 0.000 0.494 190 T N 4.227 118.676 114.554 -0.175 0.000 2.943 190 T HA 0.553 4.780 4.350 -0.206 0.000 0.284 190 T C -2.717 172.003 174.700 0.033 0.000 1.015 190 T CA -2.437 59.673 62.100 0.017 0.000 1.042 190 T CB 1.702 70.651 68.868 0.135 0.000 1.055 190 T HN 0.421 nan 8.240 nan 0.000 0.500 191 P HA 0.276 nan 4.420 nan 0.000 0.265 191 P C 1.149 178.475 177.300 0.043 0.000 1.193 191 P CA 1.138 64.252 63.100 0.023 0.000 0.765 191 P CB 0.172 31.882 31.700 0.017 0.000 0.823 192 G N 1.724 110.547 108.800 0.039 0.000 2.184 192 G HA2 -0.256 3.581 3.960 -0.206 0.000 0.264 192 G HA3 -0.256 3.581 3.960 -0.206 0.000 0.264 192 G C 0.456 175.395 174.900 0.065 0.000 0.975 192 G CA 0.418 45.544 45.100 0.043 0.000 0.642 192 G HN 0.773 nan 8.290 nan 0.000 0.536 193 S N -0.309 115.456 115.700 0.108 0.000 2.655 193 S HA 0.722 5.069 4.470 -0.206 0.000 0.265 193 S C 0.300 174.992 174.600 0.152 0.000 1.240 193 S CA 0.601 58.901 58.200 0.167 0.000 0.986 193 S CB 1.668 65.093 63.200 0.374 0.000 0.985 193 S HN 1.584 nan 8.310 nan 0.000 0.562 194 T N -1.611 113.041 114.554 0.162 0.000 2.823 194 T HA 0.677 4.903 4.350 -0.206 0.000 0.279 194 T C -0.407 174.420 174.700 0.212 0.000 0.998 194 T CA -0.805 61.375 62.100 0.133 0.000 0.994 194 T CB 0.023 68.935 68.868 0.073 0.000 0.960 194 T HN 0.771 nan 8.240 nan 0.000 0.448 195 C N 2.143 121.558 119.300 0.192 0.000 2.712 195 C HA 0.964 5.300 4.460 -0.206 0.000 0.308 195 C C 0.245 175.346 174.990 0.185 0.000 1.201 195 C CA -0.867 58.310 59.018 0.266 0.000 1.554 195 C CB 1.025 28.949 27.740 0.307 0.000 2.117 195 C HN 1.241 nan 8.230 nan 0.000 0.480 196 A N 1.563 124.528 122.820 0.241 0.000 2.343 196 A HA 0.803 5.000 4.320 -0.206 0.000 0.308 196 A C -1.162 176.587 177.584 0.274 0.000 1.092 196 A CA -0.300 51.827 52.037 0.151 0.000 0.751 196 A CB 0.900 19.982 19.000 0.137 0.000 1.203 196 A HN 0.767 nan 8.150 nan 0.000 0.452 197 V N 2.951 122.933 119.914 0.114 0.000 2.350 197 V HA 0.349 4.345 4.120 -0.206 0.000 0.285 197 V C -1.034 175.104 176.094 0.073 0.000 1.014 197 V CA -0.188 62.219 62.300 0.178 0.000 0.831 197 V CB 0.698 32.553 31.823 0.053 0.000 1.000 197 V HN 0.740 nan 8.190 nan 0.000 0.433 198 F N 3.377 123.417 119.950 0.150 0.000 2.390 198 F HA 0.669 5.073 4.527 -0.206 0.000 0.361 198 F C 0.967 176.842 175.800 0.125 0.000 1.124 198 F CA 0.304 58.381 58.000 0.128 0.000 1.149 198 F CB 1.377 40.450 39.000 0.122 0.000 1.160 198 F HN 0.741 nan 8.300 nan 0.000 0.501 199 G N 4.357 113.290 108.800 0.221 0.000 3.444 199 G HA2 -0.115 3.721 3.960 -0.206 0.000 0.685 199 G HA3 -0.115 3.721 3.960 -0.206 0.000 0.685 199 G C -0.904 174.077 174.900 0.136 0.000 1.145 199 G CA -1.109 44.100 45.100 0.181 0.000 0.973 199 G HN 0.671 nan 8.290 nan 0.000 0.525 200 L N 2.795 124.091 121.223 0.122 0.000 3.141 200 L HA 0.470 4.686 4.340 -0.206 0.000 0.263 200 L C 1.543 178.465 176.870 0.086 0.000 1.312 200 L CA 0.050 54.955 54.840 0.107 0.000 1.012 200 L CB 0.275 42.417 42.059 0.140 0.000 1.408 200 L HN 0.757 nan 8.230 nan 0.000 0.559 201 G N -0.536 108.313 108.800 0.082 0.000 2.509 201 G HA2 0.335 4.171 3.960 -0.206 0.000 0.269 201 G HA3 0.335 4.171 3.960 -0.206 0.000 0.269 201 G C 1.040 175.984 174.900 0.073 0.000 1.416 201 G CA 0.242 45.382 45.100 0.067 0.000 1.052 201 G HN 0.257 nan 8.290 nan 0.000 0.542 202 G N -1.359 107.484 108.800 0.071 0.000 2.422 202 G HA2 -0.116 3.720 3.960 -0.206 0.000 0.218 202 G HA3 -0.116 3.720 3.960 -0.206 0.000 0.218 202 G C 1.611 176.573 174.900 0.104 0.000 1.146 202 G CA 1.468 46.623 45.100 0.091 0.000 0.769 202 G HN 0.400 nan 8.290 nan 0.000 0.547 203 V N 1.393 121.364 119.914 0.096 0.000 2.323 203 V HA 0.001 3.997 4.120 -0.206 0.000 0.244 203 V C 3.139 179.264 176.094 0.051 0.000 1.041 203 V CA 1.872 64.224 62.300 0.086 0.000 1.025 203 V CB -1.105 30.781 31.823 0.105 0.000 0.656 203 V HN 0.409 nan 8.190 nan 0.000 0.451 204 G N -0.078 108.760 108.800 0.064 0.000 2.418 204 G HA2 -0.205 3.631 3.960 -0.206 0.000 0.217 204 G HA3 -0.205 3.631 3.960 -0.206 0.000 0.217 204 G C 1.611 176.521 174.900 0.017 0.000 1.158 204 G CA 0.868 45.994 45.100 0.044 0.000 0.771 204 G HN 0.454 nan 8.290 nan 0.000 0.545 205 L N 0.791 122.045 121.223 0.052 0.000 2.131 205 L HA -0.060 4.156 4.340 -0.206 0.000 0.210 205 L C 3.095 180.000 176.870 0.059 0.000 1.092 205 L CA 0.983 55.859 54.840 0.060 0.000 0.759 205 L CB -0.185 41.928 42.059 0.090 0.000 0.903 205 L HN 0.174 nan 8.230 nan 0.000 0.435 206 S N -0.786 114.950 115.700 0.061 0.000 2.406 206 S HA -0.109 4.238 4.470 -0.206 0.000 0.228 206 S C 2.021 176.563 174.600 -0.096 0.000 1.020 206 S CA 0.811 59.040 58.200 0.047 0.000 0.965 206 S CB -0.033 63.171 63.200 0.008 0.000 0.798 206 S HN 0.158 nan 8.310 nan 0.000 0.488 207 V N 1.502 121.317 119.914 -0.165 0.000 2.343 207 V HA -0.135 3.862 4.120 -0.206 0.000 0.247 207 V C 2.311 178.204 176.094 -0.334 0.000 1.051 207 V CA 1.345 63.429 62.300 -0.360 0.000 1.036 207 V CB -0.724 30.823 31.823 -0.460 0.000 0.654 207 V HN 0.331 nan 8.190 nan 0.000 0.451 208 V N -0.335 119.472 119.914 -0.178 0.000 2.287 208 V HA -0.375 3.621 4.120 -0.206 0.000 0.248 208 V C 2.391 178.436 176.094 -0.083 0.000 1.053 208 V CA 2.597 64.829 62.300 -0.113 0.000 1.027 208 V CB -0.623 31.182 31.823 -0.030 0.000 0.646 208 V HN 0.471 nan 8.190 nan 0.000 0.447 209 M N 0.161 119.755 119.600 -0.011 0.000 2.108 209 M HA -0.115 4.241 4.480 -0.206 0.000 0.261 209 M C 2.269 178.543 176.300 -0.044 0.000 1.066 209 M CA 2.172 57.522 55.300 0.084 0.000 1.107 209 M CB -0.913 31.859 32.600 0.286 0.000 1.356 209 M HN 0.492 nan 8.290 nan 0.000 0.406 210 G N -0.511 108.117 108.800 -0.287 0.000 2.402 210 G HA2 -0.194 3.643 3.960 -0.206 0.000 0.216 210 G HA3 -0.194 3.643 3.960 -0.206 0.000 0.216 210 G C 1.491 176.115 174.900 -0.460 0.000 1.162 210 G CA 0.976 45.639 45.100 -0.728 0.000 0.777 210 G HN 0.479 nan 8.290 nan 0.000 0.539 211 C N 0.201 119.301 119.300 -0.334 0.000 2.425 211 C HA 0.035 4.371 4.460 -0.206 0.000 0.277 211 C C 2.747 177.654 174.990 -0.139 0.000 1.280 211 C CA 1.214 60.097 59.018 -0.226 0.000 1.744 211 C CB -0.489 27.148 27.740 -0.172 0.000 1.989 211 C HN 0.541 nan 8.230 nan 0.000 0.491 212 K N 1.864 122.204 120.400 -0.101 0.000 2.025 212 K HA -0.003 4.194 4.320 -0.206 0.000 0.207 212 K C 2.045 178.628 176.600 -0.029 0.000 1.049 212 K CA 1.814 58.080 56.287 -0.036 0.000 0.933 212 K CB -0.539 31.965 32.500 0.007 0.000 0.714 212 K HN 0.311 nan 8.250 nan 0.000 0.438 213 A N 0.504 123.299 122.820 -0.043 0.000 1.978 213 A HA -0.042 4.154 4.320 -0.206 0.000 0.220 213 A C 2.239 179.794 177.584 -0.048 0.000 1.170 213 A CA 1.872 53.907 52.037 -0.002 0.000 0.636 213 A CB -0.896 18.121 19.000 0.028 0.000 0.810 213 A HN 0.445 nan 8.150 nan 0.000 0.448 214 A N -1.831 120.916 122.820 -0.123 0.000 2.206 214 A HA 0.400 4.597 4.320 -0.206 0.000 0.211 214 A C 1.754 179.300 177.584 -0.064 0.000 1.158 214 A CA 1.209 53.178 52.037 -0.114 0.000 0.761 214 A CB -0.914 17.973 19.000 -0.189 0.000 0.801 214 A HN 1.922 nan 8.150 nan 0.000 0.473 215 G N -1.658 107.117 108.800 -0.041 0.000 2.149 215 G HA2 0.112 3.948 3.960 -0.206 0.000 0.235 215 G HA3 0.112 3.948 3.960 -0.206 0.000 0.235 215 G C 0.382 175.278 174.900 -0.006 0.000 1.018 215 G CA 0.267 45.358 45.100 -0.014 0.000 0.728 215 G HN 1.583 nan 8.290 nan 0.000 0.508 216 A N -0.274 122.537 122.820 -0.015 0.000 2.531 216 A HA 0.715 4.911 4.320 -0.206 0.000 0.236 216 A C 1.682 179.279 177.584 0.022 0.000 1.062 216 A CA 1.092 53.138 52.037 0.014 0.000 0.760 216 A CB 0.450 19.459 19.000 0.014 0.000 0.995 216 A HN 1.825 nan 8.150 nan 0.000 0.501 217 A N 2.893 125.734 122.820 0.036 0.000 1.970 217 A HA 0.165 4.362 4.320 -0.206 0.000 0.216 217 A C 1.159 178.757 177.584 0.024 0.000 1.170 217 A CA 0.842 52.895 52.037 0.027 0.000 0.645 217 A CB 0.056 19.074 19.000 0.029 0.000 0.816 217 A HN 0.776 nan 8.150 nan 0.000 0.447 218 R N -1.071 119.449 120.500 0.034 0.000 2.621 218 R HA 0.665 4.881 4.340 -0.206 0.000 0.284 218 R C -1.777 174.543 176.300 0.034 0.000 0.998 218 R CA -0.341 55.774 56.100 0.026 0.000 0.895 218 R CB 1.819 32.134 30.300 0.024 0.000 1.195 218 R HN 0.199 nan 8.270 nan 0.000 0.450 219 I N 4.635 125.212 120.570 0.013 0.000 2.517 219 I HA 0.329 4.375 4.170 -0.206 0.000 0.280 219 I C -0.471 175.635 176.117 -0.019 0.000 1.061 219 I CA -0.436 60.870 61.300 0.011 0.000 1.091 219 I CB 1.601 39.598 38.000 -0.006 0.000 1.205 219 I HN 0.451 nan 8.210 nan 0.000 0.459 220 I N 5.519 126.075 120.570 -0.023 0.000 2.291 220 I HA 0.397 4.443 4.170 -0.206 0.000 0.292 220 I C 0.784 176.833 176.117 -0.113 0.000 1.064 220 I CA -0.272 60.981 61.300 -0.079 0.000 1.269 220 I CB 1.116 39.066 38.000 -0.084 0.000 1.418 220 I HN 0.567 nan 8.210 nan 0.000 0.485 221 A N 7.140 129.878 122.820 -0.137 0.000 2.362 221 A HA 0.604 4.800 4.320 -0.206 0.000 0.276 221 A C -0.215 177.255 177.584 -0.189 0.000 1.153 221 A CA -0.287 51.675 52.037 -0.125 0.000 0.813 221 A CB 0.421 19.375 19.000 -0.076 0.000 1.081 221 A HN 0.494 nan 8.150 nan 0.000 0.507 222 V N 3.627 123.437 119.914 -0.173 0.000 2.495 222 V HA 0.632 4.628 4.120 -0.206 0.000 0.298 222 V C -0.430 175.694 176.094 0.049 0.000 1.031 222 V CA -0.530 61.661 62.300 -0.181 0.000 0.871 222 V CB 1.666 33.123 31.823 -0.610 0.000 0.988 222 V HN 0.995 nan 8.190 nan 0.000 0.432 223 D N 2.297 122.839 120.400 0.238 0.000 2.706 223 D HA 0.274 4.791 4.640 -0.206 0.000 0.227 223 D C 0.298 176.736 176.300 0.229 0.000 1.233 223 D CA -0.446 53.702 54.000 0.247 0.000 0.768 223 D CB 2.307 43.267 40.800 0.266 0.000 1.490 223 D HN 0.498 nan 8.370 nan 0.000 0.458 224 I N -0.398 120.249 120.570 0.128 0.000 3.684 224 I HA 0.237 4.284 4.170 -0.206 0.000 0.304 224 I C 0.524 176.629 176.117 -0.019 0.000 1.278 224 I CA -0.001 61.350 61.300 0.085 0.000 1.272 224 I CB -0.119 37.931 38.000 0.082 0.000 1.029 224 I HN -0.049 nan 8.210 nan 0.000 0.458 225 N N 2.929 121.570 118.700 -0.098 0.000 2.609 225 N HA 0.121 4.737 4.740 -0.206 0.000 0.234 225 N C 0.936 176.129 175.510 -0.528 0.000 1.001 225 N CA -0.440 52.489 53.050 -0.203 0.000 0.926 225 N CB 0.967 39.381 38.487 -0.121 0.000 1.130 225 N HN 0.380 nan 8.380 nan 0.000 0.510 226 K N 1.232 121.264 120.400 -0.613 0.000 2.360 226 K HA -0.086 4.111 4.320 -0.206 0.000 0.201 226 K C -0.020 176.152 176.600 -0.714 0.000 1.046 226 K CA 1.001 56.649 56.287 -1.065 0.000 0.945 226 K CB 0.265 32.504 32.500 -0.436 0.000 0.750 226 K HN 0.211 nan 8.250 nan 0.000 0.464 227 D N 1.348 121.518 120.400 -0.383 0.000 2.310 227 D HA -0.064 4.452 4.640 -0.206 0.000 0.212 227 D C 1.247 177.453 176.300 -0.157 0.000 0.965 227 D CA 0.789 54.671 54.000 -0.198 0.000 0.879 227 D CB 0.163 40.892 40.800 -0.119 0.000 0.921 227 D HN 0.190 nan 8.370 nan 0.000 0.510 228 K N -0.050 120.212 120.400 -0.231 0.000 2.400 228 K HA 0.041 4.237 4.320 -0.206 0.000 0.194 228 K C 1.558 178.234 176.600 0.126 0.000 1.033 228 K CA -0.005 56.251 56.287 -0.051 0.000 1.021 228 K CB -0.162 32.329 32.500 -0.014 0.000 0.808 228 K HN 0.160 nan 8.250 nan 0.000 0.505 229 F N 1.659 121.619 119.950 0.017 0.000 2.134 229 F HA -0.091 4.312 4.527 -0.207 0.000 0.299 229 F C 2.454 178.263 175.800 0.016 0.000 1.097 229 F CA 0.499 58.508 58.000 0.015 0.000 1.264 229 F CB -1.431 37.577 39.000 0.013 0.000 1.001 229 F HN -0.007 nan 8.300 nan 0.000 0.479 230 A N 0.181 123.119 122.820 0.196 0.000 1.892 230 A HA -0.252 3.944 4.320 -0.206 0.000 0.218 230 A C 2.312 179.953 177.584 0.096 0.000 1.188 230 A CA 2.043 54.150 52.037 0.117 0.000 0.631 230 A CB -0.771 18.274 19.000 0.075 0.000 0.822 230 A HN 0.354 nan 8.150 nan 0.000 0.447 231 K N -0.591 119.866 120.400 0.094 0.000 2.097 231 K HA 0.032 4.228 4.320 -0.206 0.000 0.205 231 K C 2.313 178.967 176.600 0.089 0.000 1.050 231 K CA 0.898 57.234 56.287 0.082 0.000 0.938 231 K CB -0.288 32.256 32.500 0.072 0.000 0.718 231 K HN 0.454 nan 8.250 nan 0.000 0.442 232 A N 1.923 124.810 122.820 0.113 0.000 1.877 232 A HA -0.211 3.985 4.320 -0.206 0.000 0.216 232 A C 1.924 179.544 177.584 0.060 0.000 1.186 232 A CA 1.541 53.633 52.037 0.093 0.000 0.620 232 A CB -0.294 18.778 19.000 0.120 0.000 0.822 232 A HN 0.163 nan 8.150 nan 0.000 0.443 233 K N -0.749 119.688 120.400 0.061 0.000 2.026 233 K HA -0.191 4.005 4.320 -0.206 0.000 0.208 233 K C 2.172 178.797 176.600 0.041 0.000 1.048 233 K CA 1.535 57.845 56.287 0.038 0.000 0.929 233 K CB -0.175 32.350 32.500 0.041 0.000 0.713 233 K HN 0.702 nan 8.250 nan 0.000 0.439 234 E N 0.971 121.202 120.200 0.051 0.000 2.118 234 E HA -0.189 4.037 4.350 -0.206 0.000 0.195 234 E C 1.657 178.290 176.600 0.054 0.000 0.992 234 E CA 0.940 57.369 56.400 0.049 0.000 0.804 234 E CB 0.070 29.801 29.700 0.052 0.000 0.741 234 E HN 0.257 nan 8.360 nan 0.000 0.458 235 L N -1.253 120.007 121.223 0.061 0.000 2.558 235 L HA 0.180 4.396 4.340 -0.206 0.000 0.225 235 L C 1.557 178.461 176.870 0.056 0.000 1.128 235 L CA 0.679 55.562 54.840 0.071 0.000 0.868 235 L CB 0.405 42.516 42.059 0.087 0.000 1.006 235 L HN 0.461 nan 8.230 nan 0.000 0.454 236 G N -0.677 108.146 108.800 0.038 0.000 2.485 236 G HA2 -0.120 3.716 3.960 -0.206 0.000 0.181 236 G HA3 -0.120 3.716 3.960 -0.206 0.000 0.181 236 G C 0.387 175.291 174.900 0.006 0.000 0.999 236 G CA -0.193 44.921 45.100 0.022 0.000 0.721 236 G HN 0.318 nan 8.290 nan 0.000 0.486 237 A N 1.138 123.960 122.820 0.002 0.000 2.520 237 A HA 0.552 4.748 4.320 -0.206 0.000 0.245 237 A C 1.665 179.236 177.584 -0.023 0.000 1.072 237 A CA 1.674 53.700 52.037 -0.019 0.000 0.761 237 A CB 0.262 19.243 19.000 -0.031 0.000 1.004 237 A HN 1.304 nan 8.150 nan 0.000 0.499 238 T N -0.004 114.533 114.554 -0.028 0.000 3.035 238 T HA 0.212 4.438 4.350 -0.206 0.000 0.259 238 T C 0.461 175.134 174.700 -0.045 0.000 1.078 238 T CA 1.010 63.095 62.100 -0.025 0.000 1.132 238 T CB -0.042 68.817 68.868 -0.014 0.000 0.900 238 T HN 0.717 nan 8.240 nan 0.000 0.480 239 E N -0.880 119.275 120.200 -0.075 0.000 2.383 239 E HA 0.590 4.816 4.350 -0.206 0.000 0.275 239 E C -1.744 174.730 176.600 -0.209 0.000 0.918 239 E CA -1.017 55.314 56.400 -0.115 0.000 0.764 239 E CB 2.449 32.095 29.700 -0.089 0.000 1.252 239 E HN 0.161 nan 8.360 nan 0.000 0.449 240 C N 2.710 121.809 119.300 -0.334 0.000 2.431 240 C HA 0.643 4.980 4.460 -0.206 0.000 0.321 240 C C -0.541 174.038 174.990 -0.685 0.000 1.202 240 C CA -0.691 57.904 59.018 -0.704 0.000 1.398 240 C CB -0.261 26.767 27.740 -1.185 0.000 2.047 240 C HN 0.591 nan 8.230 nan 0.000 0.465 241 I N 0.977 121.241 120.570 -0.510 0.000 2.647 241 I HA 0.625 4.671 4.170 -0.206 0.000 0.295 241 I C -0.968 175.203 176.117 0.090 0.000 1.078 241 I CA -0.375 60.849 61.300 -0.126 0.000 1.048 241 I CB 1.834 39.849 38.000 0.024 0.000 1.239 241 I HN 0.454 nan 8.210 nan 0.000 0.421 242 N N 5.913 124.798 118.700 0.309 0.000 2.444 242 N HA 0.453 5.069 4.740 -0.206 0.000 0.262 242 N C -2.123 173.582 175.510 0.326 0.000 0.974 242 N CA -2.417 50.847 53.050 0.358 0.000 0.933 242 N CB 2.049 40.743 38.487 0.345 0.000 1.137 242 N HN 0.363 nan 8.380 nan 0.000 0.498 243 P HA -0.165 nan 4.420 nan 0.000 0.217 243 P C 0.746 178.200 177.300 0.257 0.000 1.151 243 P CA 1.540 64.796 63.100 0.259 0.000 0.849 243 P CB 0.340 32.152 31.700 0.186 0.000 0.787 244 Q N -1.081 118.824 119.800 0.174 0.000 2.364 244 Q HA -0.151 4.065 4.340 -0.206 0.000 0.209 244 Q C 1.054 177.095 176.000 0.068 0.000 0.977 244 Q CA 0.917 56.786 55.803 0.111 0.000 0.885 244 Q CB -0.460 28.323 28.738 0.076 0.000 0.941 244 Q HN 0.356 nan 8.270 nan 0.000 0.464 245 D N -0.816 119.607 120.400 0.040 0.000 2.355 245 D HA -0.019 4.498 4.640 -0.206 0.000 0.218 245 D C -0.390 175.706 176.300 -0.341 0.000 1.004 245 D CA 0.702 54.595 54.000 -0.179 0.000 0.880 245 D CB 0.201 40.812 40.800 -0.315 0.000 0.911 245 D HN 0.179 nan 8.370 nan 0.000 0.528 246 Y N -0.036 120.285 120.300 0.034 0.000 2.487 246 Y HA 0.308 4.734 4.550 -0.206 0.000 0.337 246 Y C 1.546 177.461 175.900 0.025 0.000 1.076 246 Y CA -0.864 57.252 58.100 0.026 0.000 1.115 246 Y CB 1.598 40.073 38.460 0.025 0.000 1.235 246 Y HN -0.404 nan 8.280 nan 0.000 0.468 247 K N 0.911 121.420 120.400 0.182 0.000 2.243 247 K HA 0.022 4.218 4.320 -0.206 0.000 0.201 247 K C 0.265 176.925 176.600 0.099 0.000 1.051 247 K CA 0.552 56.903 56.287 0.107 0.000 0.970 247 K CB 0.216 32.760 32.500 0.073 0.000 0.755 247 K HN 0.502 nan 8.250 nan 0.000 0.465 248 K N 1.732 122.201 120.400 0.115 0.000 2.139 248 K HA 0.348 4.544 4.320 -0.206 0.000 0.243 248 K C -2.931 173.700 176.600 0.052 0.000 0.983 248 K CA -2.194 54.130 56.287 0.063 0.000 0.890 248 K CB 0.583 33.105 32.500 0.037 0.000 1.090 248 K HN -0.334 nan 8.250 nan 0.000 0.445 249 P HA -0.028 nan 4.420 nan 0.000 0.266 249 P C 0.683 177.983 177.300 0.000 0.000 1.195 249 P CA -0.260 62.854 63.100 0.024 0.000 0.768 249 P CB 0.328 32.033 31.700 0.008 0.000 0.838 250 I N 2.744 123.333 120.570 0.032 0.000 2.264 250 I HA -0.283 3.763 4.170 -0.206 0.000 0.248 250 I C 2.081 178.206 176.117 0.013 0.000 1.111 250 I CA 1.640 62.944 61.300 0.007 0.000 1.382 250 I CB -0.625 37.450 38.000 0.125 0.000 1.060 250 I HN 0.402 nan 8.210 nan 0.000 0.418 251 Q N 0.056 119.887 119.800 0.053 0.000 2.170 251 Q HA -0.228 3.988 4.340 -0.206 0.000 0.203 251 Q C 1.560 177.542 176.000 -0.029 0.000 0.976 251 Q CA 1.564 57.387 55.803 0.033 0.000 0.858 251 Q CB -0.821 27.913 28.738 -0.007 0.000 0.907 251 Q HN 0.510 nan 8.270 nan 0.000 0.433 252 E N 0.923 121.094 120.200 -0.048 0.000 2.107 252 E HA -0.022 4.204 4.350 -0.206 0.000 0.191 252 E C 2.411 178.954 176.600 -0.094 0.000 0.982 252 E CA 0.863 57.225 56.400 -0.063 0.000 0.809 252 E CB -0.305 29.366 29.700 -0.049 0.000 0.756 252 E HN 0.225 nan 8.360 nan 0.000 0.459 253 V N 1.633 121.454 119.914 -0.155 0.000 2.295 253 V HA -0.241 3.755 4.120 -0.206 0.000 0.246 253 V C 2.511 178.484 176.094 -0.203 0.000 1.049 253 V CA 1.436 63.571 62.300 -0.275 0.000 1.024 253 V CB -0.536 30.910 31.823 -0.628 0.000 0.648 253 V HN 0.177 nan 8.190 nan 0.000 0.447 254 L N -0.682 120.451 121.223 -0.151 0.000 2.056 254 L HA -0.181 4.035 4.340 -0.206 0.000 0.207 254 L C 2.576 179.411 176.870 -0.058 0.000 1.078 254 L CA 1.673 56.457 54.840 -0.093 0.000 0.749 254 L CB -0.556 41.480 42.059 -0.038 0.000 0.901 254 L HN 0.258 nan 8.230 nan 0.000 0.433 255 K N -0.034 120.333 120.400 -0.055 0.000 2.097 255 K HA -0.183 4.014 4.320 -0.206 0.000 0.206 255 K C 1.973 178.547 176.600 -0.042 0.000 1.049 255 K CA 1.360 57.616 56.287 -0.051 0.000 0.933 255 K CB -0.078 32.379 32.500 -0.073 0.000 0.717 255 K HN 0.349 nan 8.250 nan 0.000 0.442 256 E N 0.262 120.431 120.200 -0.051 0.000 2.204 256 E HA -0.120 4.107 4.350 -0.206 0.000 0.194 256 E C 1.804 178.388 176.600 -0.028 0.000 0.989 256 E CA 0.963 57.341 56.400 -0.037 0.000 0.824 256 E CB 0.022 29.698 29.700 -0.039 0.000 0.756 256 E HN 0.318 nan 8.360 nan 0.000 0.477 257 M N -0.149 119.428 119.600 -0.039 0.000 2.506 257 M HA -0.031 4.326 4.480 -0.206 0.000 0.260 257 M C 1.297 177.589 176.300 -0.014 0.000 1.104 257 M CA 0.991 56.275 55.300 -0.028 0.000 1.112 257 M CB 0.415 32.988 32.600 -0.045 0.000 1.401 257 M HN 0.012 nan 8.290 nan 0.000 0.473 258 T N -4.198 110.351 114.554 -0.008 0.000 3.380 258 T HA 0.212 4.439 4.350 -0.206 0.000 0.289 258 T C -0.079 174.637 174.700 0.027 0.000 1.012 258 T CA -0.508 61.597 62.100 0.008 0.000 0.944 258 T CB -0.081 68.795 68.868 0.013 0.000 1.172 258 T HN 0.254 nan 8.240 nan 0.000 0.502 259 D N 0.984 121.397 120.400 0.023 0.000 2.705 259 D HA -0.115 4.402 4.640 -0.206 0.000 0.240 259 D C 1.305 177.663 176.300 0.097 0.000 1.137 259 D CA 1.930 55.955 54.000 0.042 0.000 0.677 259 D CB -1.485 39.334 40.800 0.033 0.000 1.049 259 D HN 1.167 nan 8.370 nan 0.000 0.427 260 G N -1.297 107.531 108.800 0.046 0.000 2.195 260 G HA2 0.258 4.095 3.960 -0.206 0.000 0.246 260 G HA3 0.258 4.095 3.960 -0.206 0.000 0.246 260 G C 1.007 175.868 174.900 -0.064 0.000 0.984 260 G CA 0.598 45.690 45.100 -0.013 0.000 0.633 260 G HN 1.835 nan 8.290 nan 0.000 0.525 261 G N -2.148 106.675 108.800 0.037 0.000 2.335 261 G HA2 0.527 4.363 3.960 -0.206 0.000 0.592 261 G HA3 0.527 4.363 3.960 -0.206 0.000 0.592 261 G C -0.065 174.869 174.900 0.056 0.000 1.442 261 G CA 0.275 45.386 45.100 0.019 0.000 0.976 261 G HN 1.884 nan 8.290 nan 0.000 0.652 262 V N -1.109 118.823 119.914 0.031 0.000 3.133 262 V HA 0.561 4.558 4.120 -0.206 0.000 0.305 262 V C 0.957 177.030 176.094 -0.035 0.000 1.084 262 V CA 0.637 62.954 62.300 0.029 0.000 1.089 262 V CB 1.501 33.366 31.823 0.071 0.000 1.073 262 V HN 0.680 nan 8.190 nan 0.000 0.477 263 D N 0.626 120.977 120.400 -0.082 0.000 2.194 263 D HA 0.125 4.641 4.640 -0.206 0.000 0.204 263 D C -0.084 175.801 176.300 -0.692 0.000 0.964 263 D CA 1.674 55.452 54.000 -0.370 0.000 0.846 263 D CB 0.119 40.703 40.800 -0.360 0.000 0.962 263 D HN 0.587 nan 8.370 nan 0.000 0.490 264 F N 0.128 120.067 119.950 -0.018 0.000 2.585 264 F HA 0.227 4.630 4.527 -0.207 0.000 0.319 264 F C -0.108 175.632 175.800 -0.102 0.000 1.165 264 F CA -1.005 56.928 58.000 -0.113 0.000 0.949 264 F CB 1.965 40.932 39.000 -0.055 0.000 1.218 264 F HN -0.341 nan 8.300 nan 0.000 0.453 265 S N 1.928 117.581 115.700 -0.078 0.000 2.536 265 S HA 0.874 5.221 4.470 -0.206 0.000 0.298 265 S C -1.313 173.185 174.600 -0.170 0.000 1.083 265 S CA -0.681 57.553 58.200 0.056 0.000 0.995 265 S CB 1.702 64.977 63.200 0.126 0.000 1.058 265 S HN 0.335 nan 8.310 nan 0.000 0.488 266 F N 0.619 120.713 119.950 0.241 0.000 2.547 266 F HA 0.504 4.905 4.527 -0.209 0.000 0.316 266 F C 0.204 176.147 175.800 0.239 0.000 1.121 266 F CA -0.637 57.479 58.000 0.194 0.000 0.911 266 F CB 1.955 41.041 39.000 0.142 0.000 1.179 266 F HN 0.616 nan 8.300 nan 0.000 0.443 267 E N 2.857 123.246 120.200 0.314 0.000 2.109 267 E HA 0.464 4.690 4.350 -0.206 0.000 0.278 267 E C -1.076 175.668 176.600 0.240 0.000 0.954 267 E CA -0.237 56.301 56.400 0.230 0.000 0.779 267 E CB 1.738 31.485 29.700 0.077 0.000 1.093 267 E HN 0.514 nan 8.360 nan 0.000 0.401 268 V N 6.715 126.780 119.914 0.252 0.000 2.666 268 V HA 0.255 4.252 4.120 -0.206 0.000 0.306 268 V C 0.715 176.919 176.094 0.184 0.000 1.156 268 V CA -0.095 62.324 62.300 0.198 0.000 1.274 268 V CB -0.336 31.589 31.823 0.170 0.000 1.536 268 V HN 0.652 nan 8.190 nan 0.000 0.640 269 I N 0.508 121.187 120.570 0.182 0.000 3.746 269 I HA 0.540 4.586 4.170 -0.206 0.000 0.262 269 I C 1.676 177.902 176.117 0.181 0.000 1.153 269 I CA 0.765 62.170 61.300 0.176 0.000 1.395 269 I CB 0.773 38.879 38.000 0.176 0.000 1.589 269 I HN 0.476 nan 8.210 nan 0.000 0.441 270 G N 1.896 110.779 108.800 0.138 0.000 2.145 270 G HA2 -0.135 3.701 3.960 -0.206 0.000 0.145 270 G HA3 -0.135 3.701 3.960 -0.206 0.000 0.145 270 G C -0.228 174.703 174.900 0.051 0.000 1.017 270 G CA -0.531 44.626 45.100 0.096 0.000 0.682 270 G HN 0.344 nan 8.290 nan 0.000 0.504 271 Q N -0.561 119.276 119.800 0.062 0.000 2.342 271 Q HA 0.669 4.886 4.340 -0.206 0.000 0.267 271 Q C 1.538 177.555 176.000 0.029 0.000 1.038 271 Q CA -0.971 54.859 55.803 0.045 0.000 0.832 271 Q CB 1.888 30.665 28.738 0.064 0.000 1.323 271 Q HN 0.141 nan 8.270 nan 0.000 0.448 272 L N 1.208 122.444 121.223 0.022 0.000 1.989 272 L HA -0.267 3.949 4.340 -0.206 0.000 0.211 272 L C 1.731 178.606 176.870 0.009 0.000 1.071 272 L CA 1.724 56.577 54.840 0.022 0.000 0.749 272 L CB -0.599 41.472 42.059 0.020 0.000 0.890 272 L HN 0.824 nan 8.230 nan 0.000 0.431 273 D N -0.665 119.740 120.400 0.008 0.000 2.149 273 D HA -0.198 4.319 4.640 -0.206 0.000 0.198 273 D C 1.876 178.150 176.300 -0.042 0.000 0.990 273 D CA 1.945 55.941 54.000 -0.005 0.000 0.839 273 D CB -0.879 39.931 40.800 0.016 0.000 0.948 273 D HN 0.413 nan 8.370 nan 0.000 0.460 274 T N -2.185 112.345 114.554 -0.040 0.000 2.985 274 T HA 0.040 4.266 4.350 -0.206 0.000 0.266 274 T C 2.145 176.678 174.700 -0.278 0.000 1.076 274 T CA 0.570 62.584 62.100 -0.143 0.000 1.135 274 T CB -0.395 68.473 68.868 -0.001 0.000 0.890 274 T HN 0.084 nan 8.240 nan 0.000 0.480 275 M N -0.033 119.500 119.600 -0.111 0.000 2.175 275 M HA 0.090 4.446 4.480 -0.206 0.000 0.264 275 M C 2.415 178.653 176.300 -0.102 0.000 1.063 275 M CA 1.492 56.764 55.300 -0.047 0.000 1.119 275 M CB -0.432 32.222 32.600 0.090 0.000 1.377 275 M HN 0.250 nan 8.290 nan 0.000 0.415 276 M N 0.670 120.202 119.600 -0.113 0.000 2.099 276 M HA -0.022 4.334 4.480 -0.206 0.000 0.262 276 M C 2.229 178.392 176.300 -0.229 0.000 1.067 276 M CA 2.063 57.268 55.300 -0.158 0.000 1.124 276 M CB -0.615 31.928 32.600 -0.094 0.000 1.353 276 M HN 0.188 nan 8.290 nan 0.000 0.410 277 A N -1.282 121.391 122.820 -0.246 0.000 1.908 277 A HA -0.188 4.008 4.320 -0.206 0.000 0.218 277 A C 2.365 179.714 177.584 -0.392 0.000 1.181 277 A CA 2.335 54.221 52.037 -0.252 0.000 0.627 277 A CB -1.416 17.473 19.000 -0.186 0.000 0.818 277 A HN 0.597 nan 8.150 nan 0.000 0.445 278 S N -0.947 114.328 115.700 -0.709 0.000 2.368 278 S HA -0.127 4.219 4.470 -0.206 0.000 0.224 278 S C 1.930 176.365 174.600 -0.276 0.000 1.029 278 S CA 1.483 59.324 58.200 -0.599 0.000 0.988 278 S CB -0.432 62.422 63.200 -0.578 0.000 0.838 278 S HN 0.511 nan 8.310 nan 0.000 0.462 279 L N 1.768 122.788 121.223 -0.338 0.000 2.027 279 L HA 0.108 4.324 4.340 -0.206 0.000 0.206 279 L C 2.070 178.737 176.870 -0.338 0.000 1.074 279 L CA 1.735 56.300 54.840 -0.460 0.000 0.745 279 L CB -0.700 40.864 42.059 -0.826 0.000 0.898 279 L HN 0.379 nan 8.230 nan 0.000 0.433 280 L N -0.486 120.570 121.223 -0.278 0.000 2.191 280 L HA -0.219 3.997 4.340 -0.206 0.000 0.212 280 L C 2.748 179.535 176.870 -0.138 0.000 1.103 280 L CA 1.155 55.874 54.840 -0.201 0.000 0.769 280 L CB -0.906 41.055 42.059 -0.164 0.000 0.908 280 L HN 0.651 nan 8.230 nan 0.000 0.438 281 C N -1.236 118.012 119.300 -0.087 0.000 2.539 281 C HA 0.118 4.454 4.460 -0.206 0.000 0.268 281 C C 1.782 176.757 174.990 -0.025 0.000 1.395 281 C CA -1.344 57.666 59.018 -0.013 0.000 1.757 281 C CB -1.830 25.989 27.740 0.131 0.000 1.851 281 C HN 0.623 nan 8.230 nan 0.000 0.545 282 C N 0.982 120.242 119.300 -0.066 0.000 2.459 282 C HA 0.423 4.759 4.460 -0.206 0.000 0.374 282 C C 0.704 175.651 174.990 -0.072 0.000 1.241 282 C CA -0.791 58.189 59.018 -0.063 0.000 2.352 282 C CB -0.447 27.231 27.740 -0.102 0.000 2.490 282 C HN 0.670 nan 8.230 nan 0.000 0.583 283 H N 2.256 121.256 119.070 -0.117 0.000 3.070 283 H HA 0.005 4.437 4.556 -0.207 0.000 0.313 283 H C 1.495 176.754 175.328 -0.115 0.000 0.997 283 H CA 1.616 57.600 56.048 -0.106 0.000 1.438 283 H CB 0.751 30.451 29.762 -0.102 0.000 1.455 283 H HN 0.979 nan 8.280 nan 0.000 0.575 284 E N 3.351 123.435 120.200 -0.193 0.000 2.273 284 E HA -0.162 4.065 4.350 -0.206 0.000 0.198 284 E C 1.247 177.877 176.600 0.050 0.000 1.002 284 E CA 1.227 57.574 56.400 -0.088 0.000 0.828 284 E CB 0.106 29.715 29.700 -0.151 0.000 0.747 284 E HN 0.541 nan 8.360 nan 0.000 0.491 285 A N 0.528 123.524 122.820 0.294 0.000 2.140 285 A HA 0.159 4.355 4.320 -0.206 0.000 0.209 285 A C 2.042 179.632 177.584 0.009 0.000 1.181 285 A CA 0.463 52.582 52.037 0.137 0.000 0.824 285 A CB 0.158 19.239 19.000 0.134 0.000 0.879 285 A HN 0.613 nan 8.150 nan 0.000 0.480 286 C N -2.962 116.329 119.300 -0.016 0.000 3.911 286 C HA 0.570 4.906 4.460 -0.206 0.000 0.318 286 C C 1.183 176.067 174.990 -0.177 0.000 1.643 286 C CA -0.328 58.613 59.018 -0.128 0.000 1.845 286 C CB -0.787 26.828 27.740 -0.208 0.000 2.981 286 C HN 0.497 nan 8.230 nan 0.000 0.656 287 G N 1.172 109.897 108.800 -0.125 0.000 2.503 287 G HA2 0.521 4.357 3.960 -0.206 0.000 0.257 287 G HA3 0.521 4.357 3.960 -0.206 0.000 0.257 287 G C -0.717 174.057 174.900 -0.210 0.000 1.214 287 G CA 0.292 45.271 45.100 -0.202 0.000 0.839 287 G HN 0.349 nan 8.290 nan 0.000 0.559 288 T N 0.171 114.561 114.554 -0.273 0.000 2.841 288 T HA 0.520 4.746 4.350 -0.206 0.000 0.285 288 T C -0.418 174.212 174.700 -0.117 0.000 0.991 288 T CA -0.305 61.706 62.100 -0.147 0.000 0.966 288 T CB 1.582 70.394 68.868 -0.094 0.000 0.962 288 T HN 0.489 nan 8.240 nan 0.000 0.438 289 S N 2.497 118.172 115.700 -0.042 0.000 2.498 289 S HA 0.647 4.993 4.470 -0.206 0.000 0.317 289 S C -0.559 174.089 174.600 0.080 0.000 1.090 289 S CA -0.557 57.624 58.200 -0.033 0.000 1.089 289 S CB 0.563 63.728 63.200 -0.058 0.000 0.997 289 S HN 0.480 nan 8.310 nan 0.000 0.470 290 V N 6.720 126.576 119.914 -0.096 0.000 2.398 290 V HA 0.461 4.457 4.120 -0.206 0.000 0.286 290 V C -0.032 176.125 176.094 0.105 0.000 1.026 290 V CA -0.655 61.640 62.300 -0.008 0.000 0.868 290 V CB 1.368 33.152 31.823 -0.065 0.000 0.982 290 V HN 0.805 nan 8.190 nan 0.000 0.443 291 I N 5.163 125.782 120.570 0.080 0.000 2.337 291 I HA 0.196 4.242 4.170 -0.206 0.000 0.291 291 I C 0.723 176.888 176.117 0.081 0.000 1.046 291 I CA 0.091 61.437 61.300 0.076 0.000 1.324 291 I CB 1.391 39.374 38.000 -0.028 0.000 1.409 291 I HN 0.427 nan 8.210 nan 0.000 0.494 292 V N 5.265 125.259 119.914 0.133 0.000 3.151 292 V HA 0.151 4.148 4.120 -0.206 0.000 0.241 292 V C 1.362 177.529 176.094 0.121 0.000 1.173 292 V CA 0.262 62.642 62.300 0.134 0.000 1.154 292 V CB 0.040 31.966 31.823 0.171 0.000 0.898 292 V HN 0.839 nan 8.190 nan 0.000 0.473 293 G N 0.860 109.737 108.800 0.129 0.000 2.432 293 G HA2 0.336 4.172 3.960 -0.206 0.000 0.239 293 G HA3 0.336 4.172 3.960 -0.206 0.000 0.239 293 G C -0.389 174.563 174.900 0.087 0.000 1.291 293 G CA 0.032 45.211 45.100 0.132 0.000 0.863 293 G HN 0.116 nan 8.290 nan 0.000 0.560 294 V N 5.807 125.781 119.914 0.101 0.000 2.408 294 V HA 0.196 4.192 4.120 -0.206 0.000 0.267 294 V C -1.274 174.762 176.094 -0.096 0.000 1.047 294 V CA -1.189 61.118 62.300 0.012 0.000 0.937 294 V CB 1.113 32.967 31.823 0.053 0.000 0.999 294 V HN 0.692 nan 8.190 nan 0.000 0.472 295 P HA 0.220 nan 4.420 nan 0.000 0.272 295 P C -2.610 174.610 177.300 -0.133 0.000 1.223 295 P CA -1.438 61.612 63.100 -0.084 0.000 0.784 295 P CB 0.109 31.776 31.700 -0.054 0.000 0.923 296 P HA 0.073 nan 4.420 nan 0.000 0.271 296 P C -0.208 177.054 177.300 -0.063 0.000 1.216 296 P CA 0.189 63.228 63.100 -0.100 0.000 0.771 296 P CB 0.236 31.904 31.700 -0.054 0.000 0.864 297 D N 2.015 122.383 120.400 -0.054 0.000 2.525 297 D HA -0.034 4.482 4.640 -0.206 0.000 0.235 297 D C -0.002 176.286 176.300 -0.020 0.000 1.137 297 D CA 0.803 54.785 54.000 -0.030 0.000 0.868 297 D CB -0.039 40.751 40.800 -0.017 0.000 1.180 297 D HN 0.296 nan 8.370 nan 0.000 0.465 298 S N 1.155 116.845 115.700 -0.017 0.000 3.628 298 S HA -0.224 4.122 4.470 -0.206 0.000 0.373 298 S C -0.702 173.892 174.600 -0.010 0.000 0.968 298 S CA 0.451 58.644 58.200 -0.011 0.000 1.215 298 S CB -1.217 61.979 63.200 -0.006 0.000 0.912 298 S HN 0.615 nan 8.310 nan 0.000 0.495 299 Q N 0.378 120.170 119.800 -0.013 0.000 2.331 299 Q HA 0.463 4.679 4.340 -0.206 0.000 0.272 299 Q C -0.721 175.275 176.000 -0.006 0.000 1.062 299 Q CA -0.916 54.883 55.803 -0.008 0.000 0.806 299 Q CB 1.540 30.274 28.738 -0.008 0.000 1.312 299 Q HN 0.312 nan 8.270 nan 0.000 0.431 300 N N 1.642 120.344 118.700 0.002 0.000 2.404 300 N HA 0.572 5.189 4.740 -0.206 0.000 0.297 300 N C -0.884 174.642 175.510 0.026 0.000 1.163 300 N CA -0.519 52.537 53.050 0.010 0.000 0.864 300 N CB 1.640 40.133 38.487 0.010 0.000 1.247 300 N HN 0.374 nan 8.380 nan 0.000 0.510 301 L N 0.148 121.401 121.223 0.049 0.000 2.344 301 L HA 0.386 4.603 4.340 -0.206 0.000 0.272 301 L C 0.565 177.475 176.870 0.066 0.000 1.035 301 L CA -0.593 54.292 54.840 0.076 0.000 0.807 301 L CB 1.634 43.789 42.059 0.160 0.000 1.237 301 L HN 0.411 nan 8.230 nan 0.000 0.442 302 S N 3.256 118.984 115.700 0.047 0.000 2.532 302 S HA 0.580 4.926 4.470 -0.206 0.000 0.318 302 S C -0.682 173.932 174.600 0.024 0.000 1.083 302 S CA -0.644 57.575 58.200 0.031 0.000 1.131 302 S CB 0.084 63.292 63.200 0.013 0.000 0.973 302 S HN 0.426 nan 8.310 nan 0.000 0.468 303 I N 3.173 123.767 120.570 0.041 0.000 2.509 303 I HA 0.615 4.661 4.170 -0.206 0.000 0.293 303 I C -0.509 175.609 176.117 0.003 0.000 1.020 303 I CA -0.787 60.521 61.300 0.013 0.000 1.088 303 I CB 1.740 39.763 38.000 0.039 0.000 1.267 303 I HN 0.426 nan 8.210 nan 0.000 0.430 304 N N 6.994 125.676 118.700 -0.030 0.000 2.408 304 N HA 0.339 4.955 4.740 -0.206 0.000 0.257 304 N C -1.917 173.576 175.510 -0.028 0.000 1.064 304 N CA -1.943 51.091 53.050 -0.027 0.000 0.952 304 N CB 1.538 40.001 38.487 -0.040 0.000 1.093 304 N HN 0.473 nan 8.380 nan 0.000 0.490 305 P HA -0.135 nan 4.420 nan 0.000 0.218 305 P C 1.539 178.828 177.300 -0.018 0.000 1.146 305 P CA 1.069 64.170 63.100 0.001 0.000 0.820 305 P CB 0.228 31.933 31.700 0.008 0.000 0.778 306 M N -1.783 117.799 119.600 -0.030 0.000 2.358 306 M HA -0.081 4.275 4.480 -0.206 0.000 0.264 306 M C 1.912 178.177 176.300 -0.058 0.000 1.064 306 M CA 1.295 56.572 55.300 -0.038 0.000 1.093 306 M CB -1.342 31.235 32.600 -0.038 0.000 1.401 306 M HN 0.075 nan 8.290 nan 0.000 0.440 307 L N -0.771 120.404 121.223 -0.081 0.000 2.131 307 L HA -0.202 4.015 4.340 -0.206 0.000 0.210 307 L C 2.179 178.981 176.870 -0.113 0.000 1.092 307 L CA 0.901 55.666 54.840 -0.125 0.000 0.759 307 L CB -0.475 41.469 42.059 -0.192 0.000 0.903 307 L HN 0.293 nan 8.230 nan 0.000 0.435 308 L N -1.653 119.529 121.223 -0.069 0.000 2.253 308 L HA -0.090 4.126 4.340 -0.206 0.000 0.205 308 L C 2.359 179.216 176.870 -0.022 0.000 1.078 308 L CA 0.049 54.869 54.840 -0.033 0.000 0.805 308 L CB -0.281 41.791 42.059 0.022 0.000 0.963 308 L HN 0.152 nan 8.230 nan 0.000 0.459 309 L N 0.663 121.874 121.223 -0.020 0.000 2.081 309 L HA -0.221 3.995 4.340 -0.206 0.000 0.212 309 L C 2.706 179.566 176.870 -0.018 0.000 1.080 309 L CA 2.466 57.297 54.840 -0.015 0.000 0.754 309 L CB -0.726 41.325 42.059 -0.014 0.000 0.893 309 L HN 0.439 nan 8.230 nan 0.000 0.433 310 T N -3.984 110.554 114.554 -0.026 0.000 2.962 310 T HA 0.132 4.359 4.350 -0.206 0.000 0.270 310 T C 1.396 176.089 174.700 -0.013 0.000 1.088 310 T CA 0.820 62.908 62.100 -0.020 0.000 1.127 310 T CB -0.240 68.611 68.868 -0.027 0.000 0.883 310 T HN 0.559 nan 8.240 nan 0.000 0.493 311 G N 0.412 109.201 108.800 -0.019 0.000 2.456 311 G HA2 -0.040 3.796 3.960 -0.206 0.000 0.208 311 G HA3 -0.040 3.796 3.960 -0.206 0.000 0.208 311 G C 0.015 174.898 174.900 -0.029 0.000 1.004 311 G CA -0.785 44.304 45.100 -0.019 0.000 0.791 311 G HN 0.516 nan 8.290 nan 0.000 0.537 312 R N 0.395 120.873 120.500 -0.038 0.000 2.560 312 R HA 0.614 4.830 4.340 -0.206 0.000 0.270 312 R C -0.526 175.764 176.300 -0.017 0.000 1.074 312 R CA 0.169 56.237 56.100 -0.053 0.000 1.140 312 R CB 0.831 31.074 30.300 -0.095 0.000 1.073 312 R HN 0.109 nan 8.270 nan 0.000 0.527 313 T N 1.514 116.063 114.554 -0.009 0.000 2.812 313 T HA 0.242 4.469 4.350 -0.206 0.000 0.282 313 T C -1.519 173.256 174.700 0.126 0.000 0.990 313 T CA -0.530 61.598 62.100 0.046 0.000 0.960 313 T CB 0.881 69.760 68.868 0.018 0.000 0.948 313 T HN 0.412 nan 8.240 nan 0.000 0.438 314 W N 6.022 127.286 121.300 -0.061 0.000 2.538 314 W HA 0.609 5.151 4.660 -0.197 0.000 0.322 314 W C -0.770 175.716 176.519 -0.055 0.000 1.028 314 W CA -1.568 55.738 57.345 -0.066 0.000 1.228 314 W CB 0.812 30.235 29.460 -0.062 0.000 1.356 314 W HN 0.687 nan 8.180 nan 0.000 0.452 315 K N 4.108 124.540 120.400 0.053 0.000 2.522 315 K HA 0.940 5.137 4.320 -0.206 0.000 0.275 315 K C -0.672 175.852 176.600 -0.126 0.000 1.006 315 K CA -1.061 55.171 56.287 -0.091 0.000 0.890 315 K CB 1.835 34.318 32.500 -0.028 0.000 1.475 315 K HN 0.536 nan 8.250 nan 0.000 0.441 316 G N -0.578 108.138 108.800 -0.141 0.000 2.733 316 G HA2 0.817 4.653 3.960 -0.206 0.000 0.288 316 G HA3 0.817 4.653 3.960 -0.206 0.000 0.288 316 G C -1.698 173.156 174.900 -0.077 0.000 1.373 316 G CA -0.639 44.395 45.100 -0.109 0.000 0.895 316 G HN 0.810 nan 8.290 nan 0.000 0.479 317 A N -0.634 122.160 122.820 -0.042 0.000 2.608 317 A HA 0.740 4.937 4.320 -0.206 0.000 0.292 317 A C -1.575 176.027 177.584 0.031 0.000 1.066 317 A CA -0.548 51.474 52.037 -0.024 0.000 0.676 317 A CB 0.974 19.968 19.000 -0.010 0.000 1.277 317 A HN 0.736 nan 8.150 nan 0.000 0.413 318 I N 0.756 121.371 120.570 0.074 0.000 2.433 318 I HA 0.478 4.524 4.170 -0.206 0.000 0.292 318 I C 0.052 176.378 176.117 0.348 0.000 1.001 318 I CA -0.391 61.038 61.300 0.215 0.000 1.119 318 I CB 1.470 39.603 38.000 0.221 0.000 1.289 318 I HN 0.826 nan 8.210 nan 0.000 0.438 319 F N 6.088 126.188 119.950 0.249 0.000 3.091 319 F HA -0.251 4.161 4.527 -0.190 0.000 0.288 319 F C 1.182 177.098 175.800 0.192 0.000 0.907 319 F CA 0.866 59.008 58.000 0.237 0.000 1.028 319 F CB -1.257 37.772 39.000 0.049 0.000 1.022 319 F HN 0.854 nan 8.300 nan 0.000 0.665 320 G N -0.007 108.819 108.800 0.043 0.000 2.203 320 G HA2 0.080 3.916 3.960 -0.206 0.000 0.263 320 G HA3 0.080 3.916 3.960 -0.206 0.000 0.263 320 G C 2.249 176.958 174.900 -0.318 0.000 1.012 320 G CA 1.207 46.221 45.100 -0.144 0.000 0.749 320 G HN 2.338 nan 8.290 nan 0.000 0.512 321 G N -2.046 106.677 108.800 -0.127 0.000 2.189 321 G HA2 -0.245 3.591 3.960 -0.206 0.000 0.267 321 G HA3 -0.245 3.591 3.960 -0.206 0.000 0.267 321 G C 0.397 175.211 174.900 -0.144 0.000 0.975 321 G CA 0.544 45.563 45.100 -0.135 0.000 0.644 321 G HN 1.189 nan 8.290 nan 0.000 0.537 322 F N 1.463 121.384 119.950 -0.048 0.000 2.495 322 F HA 0.378 4.777 4.527 -0.213 0.000 0.365 322 F C 1.336 177.208 175.800 0.121 0.000 1.090 322 F CA -0.048 57.934 58.000 -0.029 0.000 1.235 322 F CB 0.762 39.627 39.000 -0.225 0.000 1.119 322 F HN -0.088 nan 8.300 nan 0.000 0.562 323 K N 2.920 123.498 120.400 0.296 0.000 2.336 323 K HA 0.052 4.249 4.320 -0.206 0.000 0.290 323 K C 1.257 177.996 176.600 0.230 0.000 1.067 323 K CA 0.111 56.518 56.287 0.200 0.000 0.962 323 K CB 0.604 33.181 32.500 0.129 0.000 1.008 323 K HN 0.838 nan 8.250 nan 0.000 0.467 324 S N 3.667 119.501 115.700 0.223 0.000 2.404 324 S HA -0.337 4.009 4.470 -0.206 0.000 0.230 324 S C 1.929 176.585 174.600 0.095 0.000 1.046 324 S CA 1.555 59.867 58.200 0.187 0.000 1.135 324 S CB -0.212 62.925 63.200 -0.105 0.000 1.056 324 S HN 0.679 nan 8.310 nan 0.000 0.426 325 K N 1.862 122.278 120.400 0.028 0.000 2.097 325 K HA -0.176 4.020 4.320 -0.206 0.000 0.206 325 K C 2.476 179.094 176.600 0.030 0.000 1.049 325 K CA 1.680 57.974 56.287 0.012 0.000 0.933 325 K CB -0.227 32.269 32.500 -0.007 0.000 0.717 325 K HN 0.850 nan 8.250 nan 0.000 0.442 326 E N -0.972 119.257 120.200 0.048 0.000 2.230 326 E HA -0.048 4.179 4.350 -0.206 0.000 0.192 326 E C 1.613 178.242 176.600 0.050 0.000 0.987 326 E CA 1.088 57.517 56.400 0.048 0.000 0.841 326 E CB 0.149 29.882 29.700 0.055 0.000 0.783 326 E HN 0.073 nan 8.360 nan 0.000 0.481 327 S N 0.835 116.574 115.700 0.065 0.000 2.388 327 S HA -0.031 4.315 4.470 -0.206 0.000 0.223 327 S C 2.141 176.689 174.600 -0.086 0.000 1.034 327 S CA 0.665 58.859 58.200 -0.009 0.000 0.963 327 S CB -0.039 63.159 63.200 -0.003 0.000 0.827 327 S HN 0.101 nan 8.310 nan 0.000 0.481 328 V N 3.158 123.066 119.914 -0.010 0.000 2.282 328 V HA -0.154 3.842 4.120 -0.206 0.000 0.249 328 V C -0.776 175.315 176.094 -0.006 0.000 1.057 328 V CA 1.970 64.273 62.300 0.005 0.000 1.032 328 V CB -1.739 30.123 31.823 0.067 0.000 0.645 328 V HN 0.337 nan 8.190 nan 0.000 0.447 329 P HA -0.117 nan 4.420 nan 0.000 0.217 329 P C 1.580 178.886 177.300 0.009 0.000 1.150 329 P CA 1.344 64.446 63.100 0.004 0.000 0.832 329 P CB -0.042 31.662 31.700 0.006 0.000 0.787 330 K N -0.655 119.748 120.400 0.005 0.000 2.103 330 K HA -0.021 4.176 4.320 -0.206 0.000 0.204 330 K C 2.032 178.653 176.600 0.034 0.000 1.052 330 K CA 1.015 57.313 56.287 0.018 0.000 0.945 330 K CB -0.647 31.866 32.500 0.021 0.000 0.722 330 K HN 0.158 nan 8.250 nan 0.000 0.443 331 L N 0.682 121.904 121.223 -0.000 0.000 2.093 331 L HA -0.164 4.053 4.340 -0.206 0.000 0.208 331 L C 2.279 179.262 176.870 0.189 0.000 1.085 331 L CA 0.746 55.634 54.840 0.081 0.000 0.755 331 L CB -0.323 41.691 42.059 -0.074 0.000 0.904 331 L HN -0.016 nan 8.230 nan 0.000 0.435 332 V N -0.145 119.817 119.914 0.081 0.000 2.379 332 V HA -0.225 3.771 4.120 -0.206 0.000 0.245 332 V C 2.717 178.849 176.094 0.063 0.000 1.044 332 V CA 1.639 63.969 62.300 0.050 0.000 1.036 332 V CB -0.708 31.110 31.823 -0.008 0.000 0.664 332 V HN 0.461 nan 8.190 nan 0.000 0.453 333 A N -0.100 122.746 122.820 0.043 0.000 1.933 333 A HA -0.256 3.940 4.320 -0.206 0.000 0.218 333 A C 1.969 179.555 177.584 0.003 0.000 1.175 333 A CA 2.071 54.122 52.037 0.023 0.000 0.628 333 A CB -0.567 18.445 19.000 0.020 0.000 0.814 333 A HN 0.536 nan 8.150 nan 0.000 0.444 334 D N -1.116 119.304 120.400 0.033 0.000 2.097 334 D HA -0.119 4.398 4.640 -0.206 0.000 0.197 334 D C 1.619 177.758 176.300 -0.269 0.000 0.984 334 D CA 1.251 55.250 54.000 -0.002 0.000 0.826 334 D CB -0.496 40.430 40.800 0.210 0.000 0.973 334 D HN 0.485 nan 8.370 nan 0.000 0.460 335 F N 1.191 120.771 119.950 -0.616 0.000 2.095 335 F HA -0.214 4.191 4.527 -0.204 0.000 0.298 335 F C 2.096 177.603 175.800 -0.489 0.000 1.104 335 F CA 1.287 58.704 58.000 -0.972 0.000 1.232 335 F CB -0.127 38.439 39.000 -0.723 0.000 0.987 335 F HN -0.174 nan 8.300 nan 0.000 0.475 336 M N 0.181 119.735 119.600 -0.076 0.000 2.446 336 M HA -0.025 4.331 4.480 -0.206 0.000 0.263 336 M C 1.940 178.131 176.300 -0.182 0.000 1.066 336 M CA 1.207 56.450 55.300 -0.094 0.000 1.087 336 M CB -1.831 30.783 32.600 0.023 0.000 1.406 336 M HN 0.364 nan 8.290 nan 0.000 0.459 337 A N -0.405 122.294 122.820 -0.201 0.000 2.387 337 A HA 0.152 4.348 4.320 -0.206 0.000 0.234 337 A C 0.832 178.284 177.584 -0.219 0.000 1.253 337 A CA -0.139 51.801 52.037 -0.161 0.000 0.894 337 A CB -0.199 18.745 19.000 -0.094 0.000 0.963 337 A HN 0.503 nan 8.150 nan 0.000 0.508 338 K N -0.590 119.586 120.400 -0.373 0.000 3.071 338 K HA -0.210 3.987 4.320 -0.206 0.000 0.265 338 K C 0.559 176.984 176.600 -0.292 0.000 1.060 338 K CA 1.115 57.151 56.287 -0.417 0.000 0.767 338 K CB -1.308 31.013 32.500 -0.297 0.000 1.241 338 K HN 0.598 nan 8.250 nan 0.000 0.486 339 K N -0.084 120.143 120.400 -0.289 0.000 2.296 339 K HA -0.023 4.173 4.320 -0.206 0.000 0.200 339 K C 0.556 177.196 176.600 0.067 0.000 1.048 339 K CA 1.176 57.424 56.287 -0.065 0.000 0.966 339 K CB 0.004 32.532 32.500 0.046 0.000 0.754 339 K HN 0.399 nan 8.250 nan 0.000 0.466 340 F N -3.089 116.784 119.950 -0.128 0.000 2.693 340 F HA 0.474 4.878 4.527 -0.206 0.000 0.309 340 F C -0.855 174.820 175.800 -0.209 0.000 1.129 340 F CA -1.360 56.568 58.000 -0.120 0.000 0.948 340 F CB 1.330 40.257 39.000 -0.122 0.000 1.315 340 F HN -0.384 nan 8.300 nan 0.000 0.447 341 S N 1.063 116.806 115.700 0.073 0.000 2.532 341 S HA 0.706 5.052 4.470 -0.206 0.000 0.301 341 S C -0.374 174.305 174.600 0.132 0.000 1.083 341 S CA -0.724 57.466 58.200 -0.017 0.000 1.025 341 S CB 1.532 64.716 63.200 -0.027 0.000 1.056 341 S HN 0.828 nan 8.310 nan 0.000 0.494 342 L N 2.410 123.734 121.223 0.169 0.000 2.817 342 L HA 0.265 4.481 4.340 -0.206 0.000 0.248 342 L C 1.047 177.988 176.870 0.117 0.000 1.133 342 L CA -0.088 54.844 54.840 0.153 0.000 0.935 342 L CB -0.031 42.128 42.059 0.167 0.000 1.266 342 L HN 0.544 nan 8.230 nan 0.000 0.535 343 D N 1.772 122.231 120.400 0.098 0.000 2.106 343 D HA -0.230 4.286 4.640 -0.206 0.000 0.191 343 D C 2.219 178.556 176.300 0.061 0.000 0.997 343 D CA 1.816 55.857 54.000 0.068 0.000 0.834 343 D CB 0.037 40.863 40.800 0.043 0.000 0.956 343 D HN 0.303 nan 8.370 nan 0.000 0.448 344 A N 0.470 123.329 122.820 0.065 0.000 2.024 344 A HA -0.143 4.053 4.320 -0.206 0.000 0.220 344 A C 2.382 180.008 177.584 0.070 0.000 1.164 344 A CA 0.993 53.068 52.037 0.064 0.000 0.643 344 A CB -0.705 18.338 19.000 0.071 0.000 0.806 344 A HN 0.254 nan 8.150 nan 0.000 0.451 345 L N -0.775 120.498 121.223 0.085 0.000 2.240 345 L HA 0.089 4.306 4.340 -0.206 0.000 0.211 345 L C 0.287 177.194 176.870 0.063 0.000 1.106 345 L CA 0.265 55.157 54.840 0.086 0.000 0.793 345 L CB -0.302 41.828 42.059 0.118 0.000 0.927 345 L HN 0.261 nan 8.230 nan 0.000 0.446 346 I N 0.633 121.236 120.570 0.055 0.000 2.281 346 I HA 0.007 4.053 4.170 -0.206 0.000 0.293 346 I C 1.339 177.473 176.117 0.028 0.000 1.085 346 I CA -0.083 61.240 61.300 0.038 0.000 1.257 346 I CB 0.989 39.011 38.000 0.037 0.000 1.430 346 I HN 0.112 nan 8.210 nan 0.000 0.489 347 T N 0.904 115.470 114.554 0.020 0.000 3.037 347 T HA 0.194 4.420 4.350 -0.206 0.000 0.252 347 T C 0.538 175.240 174.700 0.004 0.000 1.073 347 T CA 0.126 62.234 62.100 0.013 0.000 1.091 347 T CB -0.113 68.761 68.868 0.010 0.000 0.935 347 T HN 0.485 nan 8.240 nan 0.000 0.488 348 N N 0.026 118.725 118.700 -0.001 0.000 2.287 348 N HA 0.617 5.233 4.740 -0.206 0.000 0.289 348 N C -1.985 173.520 175.510 -0.009 0.000 1.066 348 N CA -0.712 52.333 53.050 -0.008 0.000 0.841 348 N CB 2.785 41.261 38.487 -0.017 0.000 1.599 348 N HN 0.003 nan 8.380 nan 0.000 0.476 349 V N 2.317 122.225 119.914 -0.010 0.000 2.443 349 V HA 0.556 4.552 4.120 -0.206 0.000 0.293 349 V C -0.618 175.464 176.094 -0.020 0.000 1.021 349 V CA -0.556 61.738 62.300 -0.011 0.000 0.848 349 V CB 0.963 32.784 31.823 -0.002 0.000 0.998 349 V HN 0.493 nan 8.190 nan 0.000 0.424 350 L N 6.239 127.443 121.223 -0.033 0.000 2.333 350 L HA 0.680 4.896 4.340 -0.206 0.000 0.263 350 L C -2.473 174.361 176.870 -0.060 0.000 1.014 350 L CA -2.062 52.751 54.840 -0.045 0.000 0.820 350 L CB 3.300 45.325 42.059 -0.055 0.000 1.352 350 L HN 0.373 nan 8.230 nan 0.000 0.421 351 P HA 0.023 nan 4.420 nan 0.000 0.274 351 P C 0.621 177.854 177.300 -0.113 0.000 1.231 351 P CA -0.247 62.811 63.100 -0.071 0.000 0.790 351 P CB 0.774 32.444 31.700 -0.051 0.000 0.951 352 F N 2.164 121.894 119.950 -0.368 0.000 2.147 352 F HA -0.290 4.113 4.527 -0.207 0.000 0.301 352 F C 1.761 177.369 175.800 -0.319 0.000 1.084 352 F CA 1.703 59.392 58.000 -0.517 0.000 1.268 352 F CB -0.118 38.368 39.000 -0.857 0.000 1.009 352 F HN 0.269 nan 8.300 nan 0.000 0.486 353 E N 0.491 120.477 120.200 -0.357 0.000 2.209 353 E HA -0.195 4.032 4.350 -0.206 0.000 0.196 353 E C 1.140 177.544 176.600 -0.326 0.000 0.993 353 E CA 1.244 57.415 56.400 -0.382 0.000 0.819 353 E CB -0.219 29.377 29.700 -0.173 0.000 0.745 353 E HN 0.392 nan 8.360 nan 0.000 0.477 354 K N 0.337 120.588 120.400 -0.248 0.000 2.684 354 K HA 0.205 4.402 4.320 -0.206 0.000 0.215 354 K C 1.253 177.753 176.600 -0.168 0.000 1.073 354 K CA -0.176 56.009 56.287 -0.169 0.000 1.197 354 K CB 0.083 32.521 32.500 -0.103 0.000 0.955 354 K HN 0.157 nan 8.250 nan 0.000 0.473 355 I N 0.876 121.271 120.570 -0.292 0.000 2.163 355 I HA -0.376 3.670 4.170 -0.206 0.000 0.243 355 I C 1.460 177.583 176.117 0.010 0.000 1.085 355 I CA 1.526 62.676 61.300 -0.250 0.000 1.347 355 I CB 0.129 37.765 38.000 -0.607 0.000 1.044 355 I HN 0.363 nan 8.210 nan 0.000 0.408 356 N N 0.826 119.516 118.700 -0.017 0.000 2.149 356 N HA -0.230 4.386 4.740 -0.206 0.000 0.188 356 N C 1.709 177.292 175.510 0.122 0.000 1.019 356 N CA 1.568 54.678 53.050 0.100 0.000 0.857 356 N CB -0.301 38.203 38.487 0.030 0.000 0.997 356 N HN 0.458 nan 8.380 nan 0.000 0.426 357 E N 0.223 120.449 120.200 0.043 0.000 2.051 357 E HA -0.049 4.177 4.350 -0.206 0.000 0.192 357 E C 2.081 178.709 176.600 0.047 0.000 0.991 357 E CA 1.142 57.559 56.400 0.030 0.000 0.799 357 E CB -0.743 28.951 29.700 -0.010 0.000 0.748 357 E HN 0.407 nan 8.360 nan 0.000 0.449 358 G N -0.419 108.406 108.800 0.041 0.000 2.442 358 G HA2 -0.258 3.578 3.960 -0.206 0.000 0.219 358 G HA3 -0.258 3.578 3.960 -0.206 0.000 0.219 358 G C 1.240 176.128 174.900 -0.020 0.000 1.141 358 G CA 0.572 45.669 45.100 -0.005 0.000 0.763 358 G HN 0.167 nan 8.290 nan 0.000 0.554 359 F N 1.242 121.191 119.950 -0.002 0.000 2.259 359 F HA 0.058 4.459 4.527 -0.210 0.000 0.298 359 F C 2.380 178.197 175.800 0.028 0.000 1.088 359 F CA 1.124 59.153 58.000 0.048 0.000 1.358 359 F CB 0.035 39.114 39.000 0.132 0.000 1.040 359 F HN 0.066 nan 8.300 nan 0.000 0.505 360 D N 0.123 120.623 120.400 0.165 0.000 2.144 360 D HA -0.126 4.391 4.640 -0.206 0.000 0.200 360 D C 2.482 178.805 176.300 0.039 0.000 0.978 360 D CA 0.968 55.020 54.000 0.086 0.000 0.833 360 D CB -0.361 40.475 40.800 0.059 0.000 0.961 360 D HN 0.250 nan 8.370 nan 0.000 0.470 361 L N 0.183 121.415 121.223 0.015 0.000 2.017 361 L HA -0.176 4.040 4.340 -0.206 0.000 0.208 361 L C 2.449 179.305 176.870 -0.023 0.000 1.073 361 L CA 0.521 55.355 54.840 -0.011 0.000 0.745 361 L CB -0.329 41.714 42.059 -0.025 0.000 0.894 361 L HN 0.073 nan 8.230 nan 0.000 0.432 362 L N 0.018 121.210 121.223 -0.052 0.000 1.989 362 L HA -0.218 3.999 4.340 -0.206 0.000 0.211 362 L C 2.736 179.596 176.870 -0.017 0.000 1.071 362 L CA 1.756 56.558 54.840 -0.064 0.000 0.749 362 L CB -0.462 41.508 42.059 -0.150 0.000 0.890 362 L HN 0.078 nan 8.230 nan 0.000 0.431 363 R N -0.617 119.892 120.500 0.014 0.000 2.105 363 R HA -0.146 4.070 4.340 -0.206 0.000 0.239 363 R C 2.273 178.587 176.300 0.023 0.000 1.135 363 R CA 1.590 57.711 56.100 0.035 0.000 0.967 363 R CB -0.625 29.711 30.300 0.060 0.000 0.861 363 R HN 0.664 nan 8.270 nan 0.000 0.442 364 S N -0.937 114.771 115.700 0.014 0.000 2.527 364 S HA 0.074 4.420 4.470 -0.206 0.000 0.222 364 S C 1.468 176.067 174.600 -0.001 0.000 0.985 364 S CA 0.455 58.659 58.200 0.008 0.000 0.921 364 S CB 0.503 63.706 63.200 0.005 0.000 0.772 364 S HN 0.523 nan 8.310 nan 0.000 0.529 365 G N 1.593 110.391 108.800 -0.003 0.000 2.143 365 G HA2 -0.251 3.585 3.960 -0.206 0.000 0.248 365 G HA3 -0.251 3.585 3.960 -0.206 0.000 0.248 365 G C 0.809 175.699 174.900 -0.016 0.000 0.991 365 G CA 0.458 45.553 45.100 -0.009 0.000 0.689 365 G HN 0.447 nan 8.290 nan 0.000 0.522 366 K N 0.200 120.591 120.400 -0.015 0.000 2.365 366 K HA 0.163 4.359 4.320 -0.206 0.000 0.197 366 K C 1.469 178.060 176.600 -0.015 0.000 1.042 366 K CA 1.179 57.457 56.287 -0.016 0.000 0.987 366 K CB 0.261 32.753 32.500 -0.013 0.000 0.779 366 K HN 0.877 nan 8.250 nan 0.000 0.484 367 S N -1.064 114.626 115.700 -0.017 0.000 2.634 367 S HA 0.559 4.905 4.470 -0.206 0.000 0.296 367 S C 0.885 175.479 174.600 -0.010 0.000 1.104 367 S CA -0.948 57.243 58.200 -0.015 0.000 0.920 367 S CB 1.662 64.846 63.200 -0.027 0.000 1.111 367 S HN -0.078 nan 8.310 nan 0.000 0.493 368 I N -0.051 120.520 120.570 0.001 0.000 4.682 368 I HA 0.330 4.376 4.170 -0.206 0.000 0.229 368 I C 0.467 176.587 176.117 0.005 0.000 0.980 368 I CA -0.414 60.895 61.300 0.015 0.000 1.588 368 I CB 0.044 38.065 38.000 0.035 0.000 1.448 368 I HN 0.372 nan 8.210 nan 0.000 0.457 369 R N 1.581 122.090 120.500 0.015 0.000 2.295 369 R HA 0.410 4.627 4.340 -0.206 0.000 0.324 369 R C -1.098 175.199 176.300 -0.006 0.000 0.968 369 R CA -0.311 55.793 56.100 0.007 0.000 0.837 369 R CB 1.294 31.615 30.300 0.035 0.000 1.133 369 R HN 0.192 nan 8.270 nan 0.000 0.450 370 T N 2.622 117.156 114.554 -0.033 0.000 2.767 370 T HA 0.354 4.580 4.350 -0.206 0.000 0.284 370 T C -0.067 174.621 174.700 -0.019 0.000 0.973 370 T CA -0.359 61.720 62.100 -0.035 0.000 0.996 370 T CB 1.395 70.223 68.868 -0.068 0.000 0.927 370 T HN 0.094 nan 8.240 nan 0.000 0.456 371 V N 5.570 125.482 119.914 -0.004 0.000 2.435 371 V HA 0.430 4.426 4.120 -0.206 0.000 0.290 371 V C -0.016 176.077 176.094 -0.002 0.000 1.030 371 V CA -0.843 61.467 62.300 0.016 0.000 0.881 371 V CB 1.357 33.194 31.823 0.024 0.000 0.983 371 V HN 0.717 nan 8.190 nan 0.000 0.445 372 L N 4.790 126.013 121.223 0.000 0.000 2.292 372 L HA 0.548 4.764 4.340 -0.206 0.000 0.284 372 L C 0.495 177.303 176.870 -0.103 0.000 1.065 372 L CA -0.302 54.493 54.840 -0.076 0.000 0.806 372 L CB 1.674 43.662 42.059 -0.117 0.000 1.175 372 L HN 0.743 nan 8.230 nan 0.000 0.431 373 T N -0.806 113.680 114.554 -0.114 0.000 2.795 373 T HA 0.590 4.817 4.350 -0.206 0.000 0.282 373 T C -0.208 174.414 174.700 -0.129 0.000 0.980 373 T CA -0.586 61.486 62.100 -0.045 0.000 1.012 373 T CB 0.953 69.823 68.868 0.004 0.000 0.936 373 T HN 0.088 nan 8.240 nan 0.000 0.457 374 F N 0.000 119.941 119.950 -0.015 0.000 2.286 374 F HA 0.000 4.403 4.527 -0.207 0.000 0.279 374 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 374 F CB 0.000 38.895 39.000 -0.175 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574