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 1lde_1_D DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 T N 1.262 115.801 114.554 -0.026 0.000 3.065 2 T HA 0.649 4.998 4.350 -0.002 0.000 0.252 2 T C 0.880 175.549 174.700 -0.052 0.000 1.099 2 T CA 0.667 62.733 62.100 -0.056 0.000 1.063 2 T CB -0.109 68.698 68.868 -0.102 0.000 0.948 2 T HN 0.854 nan 8.240 nan 0.000 0.506 3 A N 1.143 123.945 122.820 -0.031 0.000 2.587 3 A HA 0.446 4.765 4.320 -0.002 0.000 0.235 3 A C 1.838 179.403 177.584 -0.032 0.000 1.044 3 A CA 0.487 52.508 52.037 -0.027 0.000 0.754 3 A CB -1.148 17.842 19.000 -0.017 0.000 0.968 3 A HN 1.470 nan 8.150 nan 0.000 0.509 4 G N 1.416 110.196 108.800 -0.034 0.000 2.189 4 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.267 4 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.267 4 G C 0.227 175.104 174.900 -0.037 0.000 0.975 4 G CA 1.275 46.355 45.100 -0.034 0.000 0.644 4 G HN 0.962 nan 8.290 nan 0.000 0.537 5 K N -0.710 119.662 120.400 -0.047 0.000 2.350 5 K HA 0.684 5.003 4.320 -0.002 0.000 0.241 5 K C 0.289 176.850 176.600 -0.065 0.000 0.994 5 K CA -1.030 55.227 56.287 -0.049 0.000 0.839 5 K CB 2.555 35.026 32.500 -0.049 0.000 1.244 5 K HN 0.034 nan 8.250 nan 0.000 0.443 6 V N 2.504 122.385 119.914 -0.055 0.000 2.673 6 V HA 0.045 4.164 4.120 -0.002 0.000 0.303 6 V C 0.194 176.236 176.094 -0.087 0.000 1.046 6 V CA 0.407 62.671 62.300 -0.059 0.000 1.126 6 V CB -0.000 31.802 31.823 -0.034 0.000 0.934 6 V HN 0.512 nan 8.190 nan 0.000 0.487 7 I N 4.825 125.325 120.570 -0.117 0.000 2.474 7 I HA 0.450 4.619 4.170 -0.002 0.000 0.294 7 I C -0.000 176.059 176.117 -0.097 0.000 1.005 7 I CA -0.740 60.449 61.300 -0.184 0.000 1.113 7 I CB 1.888 39.647 38.000 -0.401 0.000 1.289 7 I HN 0.524 nan 8.210 nan 0.000 0.436 8 K N 5.119 125.482 120.400 -0.061 0.000 2.206 8 K HA 0.678 4.997 4.320 -0.002 0.000 0.264 8 K C -0.968 175.656 176.600 0.039 0.000 0.967 8 K CA -0.442 55.851 56.287 0.010 0.000 0.844 8 K CB 1.678 34.190 32.500 0.020 0.000 1.099 8 K HN 0.808 nan 8.250 nan 0.000 0.441 9 C N -0.349 119.014 119.300 0.105 0.000 3.314 9 C HA 0.497 4.956 4.460 -0.002 0.000 0.344 9 C C -1.396 173.714 174.990 0.200 0.000 1.461 9 C CA -1.329 57.789 59.018 0.167 0.000 1.249 9 C CB 0.885 28.770 27.740 0.241 0.000 1.632 9 C HN 0.709 nan 8.230 nan 0.000 0.452 10 K N 0.995 121.547 120.400 0.253 0.000 2.143 10 K HA 0.737 5.056 4.320 -0.002 0.000 0.272 10 K C -0.270 176.556 176.600 0.377 0.000 1.001 10 K CA 0.195 56.655 56.287 0.289 0.000 0.915 10 K CB 1.753 34.440 32.500 0.311 0.000 1.047 10 K HN 1.068 nan 8.250 nan 0.000 0.458 11 A N 1.163 124.180 122.820 0.329 0.000 2.549 11 A HA 0.664 4.983 4.320 -0.002 0.000 0.297 11 A C -1.434 176.305 177.584 0.259 0.000 1.061 11 A CA -0.808 51.428 52.037 0.332 0.000 0.690 11 A CB 1.697 20.765 19.000 0.113 0.000 1.287 11 A HN 0.677 nan 8.150 nan 0.000 0.402 12 A N 1.447 124.440 122.820 0.289 0.000 2.316 12 A HA 0.580 4.899 4.320 -0.002 0.000 0.311 12 A C -0.165 177.477 177.584 0.098 0.000 1.339 12 A CA -0.240 51.858 52.037 0.102 0.000 0.960 12 A CB -0.365 18.570 19.000 -0.107 0.000 1.152 12 A HN 1.125 nan 8.150 nan 0.000 0.547 13 V N 3.095 123.005 119.914 -0.007 0.000 2.617 13 V HA 0.376 4.495 4.120 -0.002 0.000 0.298 13 V C -0.172 175.786 176.094 -0.228 0.000 1.048 13 V CA -0.559 61.590 62.300 -0.253 0.000 0.964 13 V CB 1.510 32.934 31.823 -0.665 0.000 1.004 13 V HN 0.769 nan 8.190 nan 0.000 0.466 14 L N 3.240 124.281 121.223 -0.303 0.000 2.318 14 L HA 0.456 4.795 4.340 -0.002 0.000 0.277 14 L C -0.194 176.490 176.870 -0.308 0.000 1.008 14 L CA 0.159 54.827 54.840 -0.287 0.000 0.846 14 L CB 1.067 42.953 42.059 -0.287 0.000 1.220 14 L HN 0.730 nan 8.230 nan 0.000 0.423 15 W N 2.770 124.019 121.300 -0.086 0.000 2.523 15 W HA 0.151 4.810 4.660 -0.001 0.000 0.278 15 W C 0.525 177.008 176.519 -0.060 0.000 1.236 15 W CA 0.357 57.672 57.345 -0.050 0.000 1.306 15 W CB 0.364 29.799 29.460 -0.041 0.000 1.101 15 W HN 0.570 nan 8.180 nan 0.000 0.577 16 E N 0.214 120.473 120.200 0.098 0.000 2.407 16 E HA 0.169 4.518 4.350 -0.002 0.000 0.279 16 E C -0.779 175.788 176.600 -0.055 0.000 1.012 16 E CA -0.975 55.444 56.400 0.033 0.000 0.800 16 E CB 1.077 30.813 29.700 0.060 0.000 1.276 16 E HN 0.119 nan 8.360 nan 0.000 0.452 17 E N 1.332 121.499 120.200 -0.055 0.000 2.425 17 E HA 0.070 4.419 4.350 -0.002 0.000 0.258 17 E C -0.518 176.029 176.600 -0.089 0.000 1.151 17 E CA -0.402 55.945 56.400 -0.089 0.000 0.958 17 E CB 0.460 30.122 29.700 -0.065 0.000 0.968 17 E HN 0.612 nan 8.360 nan 0.000 0.451 18 K N -1.005 119.330 120.400 -0.108 0.000 3.407 18 K HA -0.137 4.182 4.320 -0.002 0.000 0.312 18 K C -0.854 175.678 176.600 -0.113 0.000 1.302 18 K CA 1.401 57.632 56.287 -0.092 0.000 0.931 18 K CB -0.809 31.660 32.500 -0.051 0.000 1.257 18 K HN 0.434 nan 8.250 nan 0.000 0.454 19 K N 0.046 120.352 120.400 -0.157 0.000 2.156 19 K HA 0.481 4.800 4.320 -0.002 0.000 0.250 19 K C -2.426 174.015 176.600 -0.265 0.000 0.955 19 K CA -2.355 53.840 56.287 -0.153 0.000 0.855 19 K CB 0.918 33.356 32.500 -0.102 0.000 1.101 19 K HN -0.226 nan 8.250 nan 0.000 0.434 20 P HA 0.144 nan 4.420 nan 0.000 0.272 20 P C -0.428 176.709 177.300 -0.271 0.000 1.240 20 P CA -0.157 62.813 63.100 -0.216 0.000 0.791 20 P CB 0.288 31.941 31.700 -0.078 0.000 0.978 21 F N -0.417 119.414 119.950 -0.199 0.000 2.418 21 F HA 0.256 4.782 4.527 -0.002 0.000 0.341 21 F C 1.340 177.086 175.800 -0.089 0.000 1.120 21 F CA 0.403 58.297 58.000 -0.177 0.000 1.232 21 F CB 0.537 39.367 39.000 -0.283 0.000 1.175 21 F HN 0.072 nan 8.300 nan 0.000 0.569 22 S N 4.282 120.079 115.700 0.163 0.000 2.520 22 S HA 0.427 4.896 4.470 -0.002 0.000 0.324 22 S C -0.494 174.180 174.600 0.123 0.000 1.069 22 S CA -0.890 57.408 58.200 0.164 0.000 1.121 22 S CB -0.215 63.186 63.200 0.334 0.000 0.971 22 S HN 0.391 nan 8.310 nan 0.000 0.463 23 I N 5.326 125.920 120.570 0.039 0.000 2.671 23 I HA 0.185 4.354 4.170 -0.002 0.000 0.285 23 I C 0.795 176.960 176.117 0.081 0.000 1.148 23 I CA 0.876 62.174 61.300 -0.003 0.000 1.386 23 I CB -0.610 37.334 38.000 -0.094 0.000 1.406 23 I HN 0.731 nan 8.210 nan 0.000 0.540 24 E N 4.697 124.972 120.200 0.125 0.000 2.433 24 E HA 0.306 4.655 4.350 -0.002 0.000 0.273 24 E C -0.836 175.854 176.600 0.150 0.000 0.950 24 E CA -0.884 55.608 56.400 0.153 0.000 0.796 24 E CB 2.426 32.264 29.700 0.230 0.000 1.330 24 E HN 0.460 nan 8.360 nan 0.000 0.455 25 E N 1.785 122.069 120.200 0.141 0.000 2.194 25 E HA 0.310 4.659 4.350 -0.002 0.000 0.284 25 E C -0.748 175.935 176.600 0.138 0.000 1.035 25 E CA -0.487 55.992 56.400 0.131 0.000 0.836 25 E CB 0.959 30.722 29.700 0.105 0.000 1.070 25 E HN 0.329 nan 8.360 nan 0.000 0.401 26 V N 1.009 121.009 119.914 0.143 0.000 3.046 26 V HA 0.605 4.724 4.120 -0.002 0.000 0.316 26 V C -0.799 175.380 176.094 0.141 0.000 1.104 26 V CA -0.973 61.417 62.300 0.149 0.000 1.006 26 V CB 1.892 33.816 31.823 0.167 0.000 1.058 26 V HN 0.671 nan 8.190 nan 0.000 0.440 27 E N 1.008 121.291 120.200 0.139 0.000 2.158 27 E HA 0.603 4.952 4.350 -0.002 0.000 0.271 27 E C -1.283 175.377 176.600 0.100 0.000 0.911 27 E CA -0.724 55.731 56.400 0.092 0.000 0.767 27 E CB 2.233 31.967 29.700 0.056 0.000 1.120 27 E HN 0.606 nan 8.360 nan 0.000 0.405 28 V N 3.073 123.019 119.914 0.053 0.000 2.334 28 V HA 0.344 4.463 4.120 -0.002 0.000 0.267 28 V C 0.483 176.528 176.094 -0.081 0.000 1.040 28 V CA -0.656 61.623 62.300 -0.035 0.000 0.866 28 V CB 0.639 32.471 31.823 0.015 0.000 1.019 28 V HN 0.819 nan 8.190 nan 0.000 0.468 29 A N 8.998 131.760 122.820 -0.096 0.000 2.448 29 A HA 0.512 4.831 4.320 -0.002 0.000 0.239 29 A C -1.942 175.593 177.584 -0.081 0.000 1.080 29 A CA -0.755 51.238 52.037 -0.074 0.000 0.779 29 A CB -0.193 18.770 19.000 -0.062 0.000 1.026 29 A HN 0.645 nan 8.150 nan 0.000 0.499 30 P HA 0.279 nan 4.420 nan 0.000 0.276 30 P C -2.732 174.536 177.300 -0.054 0.000 1.244 30 P CA -1.500 61.566 63.100 -0.057 0.000 0.801 30 P CB -0.268 31.403 31.700 -0.048 0.000 1.006 31 P HA 0.137 nan 4.420 nan 0.000 0.268 31 P C -0.057 177.214 177.300 -0.047 0.000 1.204 31 P CA 0.398 63.471 63.100 -0.045 0.000 0.768 31 P CB 0.675 32.353 31.700 -0.037 0.000 0.842 32 K N 1.318 121.691 120.400 -0.045 0.000 2.632 32 K HA 0.608 4.927 4.320 -0.002 0.000 0.267 32 K C 0.289 176.853 176.600 -0.060 0.000 1.028 32 K CA -0.964 55.296 56.287 -0.045 0.000 1.045 32 K CB 0.369 32.850 32.500 -0.033 0.000 1.400 32 K HN 0.441 nan 8.250 nan 0.000 0.522 33 A N 1.477 124.256 122.820 -0.068 0.000 2.567 33 A HA -0.049 4.270 4.320 -0.002 0.000 0.240 33 A C -0.124 177.406 177.584 -0.091 0.000 1.053 33 A CA 0.425 52.368 52.037 -0.156 0.000 0.755 33 A CB -0.596 18.355 19.000 -0.082 0.000 0.978 33 A HN 0.864 nan 8.150 nan 0.000 0.507 34 H N -0.156 118.898 119.070 -0.026 0.000 2.861 34 H HA -0.134 4.421 4.556 -0.002 0.000 0.289 34 H C -0.032 175.276 175.328 -0.033 0.000 1.176 34 H CA 1.628 57.659 56.048 -0.028 0.000 1.146 34 H CB -1.472 28.272 29.762 -0.029 0.000 1.330 34 H HN 0.893 nan 8.280 nan 0.000 0.379 35 E N -0.171 120.041 120.200 0.021 0.000 2.244 35 E HA 0.667 5.016 4.350 -0.002 0.000 0.266 35 E C -0.227 176.368 176.600 -0.009 0.000 0.914 35 E CA -0.998 55.403 56.400 0.001 0.000 0.794 35 E CB 2.877 32.564 29.700 -0.020 0.000 1.210 35 E HN -0.041 nan 8.360 nan 0.000 0.414 36 V N 1.849 121.760 119.914 -0.006 0.000 2.588 36 V HA 0.392 4.511 4.120 -0.002 0.000 0.304 36 V C -0.503 175.592 176.094 0.001 0.000 1.042 36 V CA -0.801 61.497 62.300 -0.004 0.000 0.877 36 V CB 1.816 33.639 31.823 -0.000 0.000 0.996 36 V HN 0.557 nan 8.190 nan 0.000 0.425 37 R N 4.443 124.950 120.500 0.011 0.000 2.294 37 R HA 0.774 5.113 4.340 -0.002 0.000 0.319 37 R C -1.384 174.945 176.300 0.050 0.000 0.984 37 R CA -0.408 55.714 56.100 0.037 0.000 0.861 37 R CB 1.071 31.394 30.300 0.038 0.000 1.104 37 R HN 0.713 nan 8.270 nan 0.000 0.451 38 I N 3.097 123.689 120.570 0.036 0.000 2.646 38 I HA 0.318 4.487 4.170 -0.002 0.000 0.299 38 I C -0.323 175.690 176.117 -0.174 0.000 1.036 38 I CA -0.891 60.385 61.300 -0.040 0.000 1.074 38 I CB 2.132 40.092 38.000 -0.068 0.000 1.258 38 I HN 0.463 nan 8.210 nan 0.000 0.430 39 K N 5.684 125.895 120.400 -0.314 0.000 2.253 39 K HA 0.405 4.724 4.320 -0.002 0.000 0.277 39 K C -0.745 175.508 176.600 -0.579 0.000 1.053 39 K CA -0.779 55.069 56.287 -0.732 0.000 0.892 39 K CB 0.962 33.119 32.500 -0.572 0.000 1.102 39 K HN 0.455 nan 8.250 nan 0.000 0.469 40 M N 4.037 123.164 119.600 -0.787 0.000 2.228 40 M HA 0.011 4.490 4.480 -0.002 0.000 0.351 40 M C 0.278 176.165 176.300 -0.689 0.000 1.233 40 M CA 0.339 55.127 55.300 -0.854 0.000 1.129 40 M CB 1.355 33.069 32.600 -1.478 0.000 1.604 40 M HN 0.519 nan 8.290 nan 0.000 0.457 41 V N 2.259 121.981 119.914 -0.320 0.000 3.359 41 V HA 0.552 4.671 4.120 -0.002 0.000 0.245 41 V C 0.016 176.204 176.094 0.156 0.000 1.247 41 V CA 0.650 62.917 62.300 -0.054 0.000 1.145 41 V CB 0.449 32.245 31.823 -0.045 0.000 0.906 41 V HN 0.890 nan 8.190 nan 0.000 0.464 42 A N -0.686 122.219 122.820 0.141 0.000 2.513 42 A HA 0.705 5.024 4.320 -0.002 0.000 0.296 42 A C -0.717 176.987 177.584 0.201 0.000 1.052 42 A CA -0.072 52.084 52.037 0.199 0.000 0.714 42 A CB 1.937 20.992 19.000 0.092 0.000 1.279 42 A HN 0.018 nan 8.150 nan 0.000 0.397 43 T N 0.846 115.553 114.554 0.255 0.000 2.952 43 T HA 0.673 5.022 4.350 -0.002 0.000 0.305 43 T C 0.196 175.006 174.700 0.182 0.000 1.064 43 T CA 0.356 62.597 62.100 0.236 0.000 1.008 43 T CB 1.246 70.337 68.868 0.372 0.000 1.078 43 T HN 1.653 nan 8.240 nan 0.000 0.459 44 G N 2.886 111.748 108.800 0.104 0.000 2.451 44 G HA2 0.637 4.596 3.960 -0.002 0.000 0.303 44 G HA3 0.637 4.596 3.960 -0.002 0.000 0.303 44 G C -0.523 174.426 174.900 0.082 0.000 1.166 44 G CA -0.699 44.438 45.100 0.061 0.000 0.884 44 G HN 0.827 nan 8.290 nan 0.000 0.514 45 I N 1.035 121.597 120.570 -0.013 0.000 2.291 45 I HA 0.194 4.363 4.170 -0.002 0.000 0.290 45 I C 0.249 176.291 176.117 -0.125 0.000 1.050 45 I CA -0.342 60.888 61.300 -0.116 0.000 1.245 45 I CB 0.893 38.600 38.000 -0.489 0.000 1.405 45 I HN 0.354 nan 8.210 nan 0.000 0.478 46 C N 6.365 125.647 119.300 -0.029 0.000 2.366 46 C HA 0.373 4.832 4.460 -0.002 0.000 0.345 46 C C 2.003 177.002 174.990 0.016 0.000 1.209 46 C CA -0.688 58.338 59.018 0.013 0.000 2.050 46 C CB 1.245 29.036 27.740 0.085 0.000 2.359 46 C HN 0.958 nan 8.230 nan 0.000 0.527 47 R N 2.367 122.846 120.500 -0.035 0.000 2.154 47 R HA -0.096 4.243 4.340 -0.002 0.000 0.248 47 R C 2.010 178.115 176.300 -0.326 0.000 1.155 47 R CA 2.549 58.554 56.100 -0.159 0.000 0.979 47 R CB -0.545 29.679 30.300 -0.125 0.000 0.869 47 R HN 0.840 nan 8.270 nan 0.000 0.452 48 S N 0.535 116.169 115.700 -0.111 0.000 2.469 48 S HA -0.082 4.387 4.470 -0.002 0.000 0.238 48 S C 1.029 175.709 174.600 0.134 0.000 0.998 48 S CA 1.150 59.337 58.200 -0.021 0.000 0.957 48 S CB -0.167 63.072 63.200 0.065 0.000 0.764 48 S HN 0.430 nan 8.310 nan 0.000 0.514 49 D N 1.388 121.949 120.400 0.268 0.000 2.149 49 D HA -0.077 4.562 4.640 -0.002 0.000 0.201 49 D C 1.619 178.152 176.300 0.388 0.000 0.972 49 D CA 0.942 55.165 54.000 0.371 0.000 0.835 49 D CB -0.313 40.855 40.800 0.614 0.000 0.966 49 D HN 0.311 nan 8.370 nan 0.000 0.476 50 D N 0.076 120.718 120.400 0.404 0.000 2.144 50 D HA -0.160 4.479 4.640 -0.002 0.000 0.200 50 D C 1.818 178.211 176.300 0.154 0.000 0.978 50 D CA 0.995 55.198 54.000 0.339 0.000 0.833 50 D CB 0.039 40.991 40.800 0.253 0.000 0.961 50 D HN 0.167 nan 8.370 nan 0.000 0.470 51 H N -0.587 118.571 119.070 0.147 0.000 2.456 51 H HA -0.027 4.528 4.556 -0.002 0.000 0.296 51 H C 2.251 177.591 175.328 0.020 0.000 1.079 51 H CA 0.848 56.941 56.048 0.074 0.000 1.322 51 H CB -0.401 29.401 29.762 0.068 0.000 1.388 51 H HN 0.140 nan 8.280 nan 0.000 0.538 52 V N 0.342 120.304 119.914 0.080 0.000 2.427 52 V HA -0.167 3.952 4.120 -0.002 0.000 0.248 52 V C 2.693 178.744 176.094 -0.073 0.000 1.051 52 V CA 1.006 63.264 62.300 -0.069 0.000 1.048 52 V CB -0.617 31.023 31.823 -0.306 0.000 0.666 52 V HN 0.177 nan 8.190 nan 0.000 0.456 53 V N 1.198 121.074 119.914 -0.064 0.000 2.261 53 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 53 V C 2.712 178.764 176.094 -0.069 0.000 1.047 53 V CA 2.408 64.620 62.300 -0.146 0.000 1.015 53 V CB -0.955 30.737 31.823 -0.218 0.000 0.642 53 V HN 0.752 nan 8.190 nan 0.000 0.446 54 S N -0.045 115.663 115.700 0.014 0.000 2.447 54 S HA 0.100 4.569 4.470 -0.002 0.000 0.233 54 S C 1.734 176.349 174.600 0.024 0.000 1.006 54 S CA 1.325 59.547 58.200 0.037 0.000 0.957 54 S CB 0.250 63.509 63.200 0.098 0.000 0.773 54 S HN 1.289 nan 8.310 nan 0.000 0.507 55 G N -0.215 108.598 108.800 0.021 0.000 2.213 55 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.226 55 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.226 55 G C 0.881 175.785 174.900 0.006 0.000 0.992 55 G CA 0.476 45.578 45.100 0.003 0.000 0.632 55 G HN 0.468 nan 8.290 nan 0.000 0.511 56 T N -0.199 114.367 114.554 0.020 0.000 2.720 56 T HA 0.050 4.399 4.350 -0.002 0.000 0.268 56 T C 0.759 175.428 174.700 -0.052 0.000 1.037 56 T CA 1.610 63.677 62.100 -0.056 0.000 1.144 56 T CB 0.017 68.786 68.868 -0.165 0.000 0.864 56 T HN 0.352 nan 8.240 nan 0.000 0.444 57 L N 2.205 123.451 121.223 0.039 0.000 2.294 57 L HA 0.476 4.815 4.340 -0.002 0.000 0.283 57 L C -0.931 175.967 176.870 0.047 0.000 1.015 57 L CA -0.654 54.224 54.840 0.064 0.000 0.831 57 L CB 1.309 43.468 42.059 0.166 0.000 1.217 57 L HN -0.137 nan 8.230 nan 0.000 0.420 58 V N 4.220 124.153 119.914 0.031 0.000 2.407 58 V HA 0.688 4.807 4.120 -0.002 0.000 0.278 58 V C 0.276 176.389 176.094 0.031 0.000 1.037 58 V CA -0.216 62.093 62.300 0.014 0.000 0.900 58 V CB 1.287 33.111 31.823 0.002 0.000 0.983 58 V HN 0.856 nan 8.190 nan 0.000 0.459 59 T N 5.776 120.332 114.554 0.004 0.000 2.885 59 T HA 0.516 4.865 4.350 -0.002 0.000 0.322 59 T C -2.994 171.656 174.700 -0.083 0.000 1.387 59 T CA -1.187 60.918 62.100 0.008 0.000 1.041 59 T CB 2.181 71.122 68.868 0.122 0.000 1.287 59 T HN 0.456 nan 8.240 nan 0.000 0.491 60 P HA 0.363 nan 4.420 nan 0.000 0.265 60 P C -0.910 176.213 177.300 -0.295 0.000 1.193 60 P CA -0.156 62.710 63.100 -0.389 0.000 0.765 60 P CB 0.290 31.521 31.700 -0.782 0.000 0.823 61 L N 4.367 125.534 121.223 -0.094 0.000 2.333 61 L HA 0.565 4.904 4.340 -0.002 0.000 0.269 61 L C -1.982 175.018 176.870 0.216 0.000 1.010 61 L CA -2.391 52.479 54.840 0.050 0.000 0.818 61 L CB 1.743 43.804 42.059 0.004 0.000 1.306 61 L HN 0.264 nan 8.230 nan 0.000 0.430 62 P HA 0.258 nan 4.420 nan 0.000 0.274 62 P C -0.989 176.272 177.300 -0.066 0.000 1.237 62 P CA -0.196 62.879 63.100 -0.041 0.000 0.793 62 P CB 2.272 33.809 31.700 -0.272 0.000 0.977 63 V N 1.852 121.662 119.914 -0.172 0.000 3.188 63 V HA 0.452 4.571 4.120 -0.002 0.000 0.305 63 V C -1.119 174.862 176.094 -0.188 0.000 1.232 63 V CA -1.102 61.130 62.300 -0.114 0.000 1.043 63 V CB 2.371 34.163 31.823 -0.051 0.000 1.068 63 V HN 0.341 nan 8.190 nan 0.000 0.439 64 I N 3.966 124.414 120.570 -0.202 0.000 2.328 64 I HA 0.644 4.814 4.170 -0.002 0.000 0.287 64 I C 0.633 176.722 176.117 -0.047 0.000 1.012 64 I CA -0.088 61.092 61.300 -0.200 0.000 1.195 64 I CB 1.362 39.032 38.000 -0.550 0.000 1.350 64 I HN 0.831 nan 8.210 nan 0.000 0.464 65 A N 4.833 127.669 122.820 0.028 0.000 2.710 65 A HA 0.915 5.234 4.320 -0.002 0.000 0.253 65 A C 0.476 177.876 177.584 -0.307 0.000 1.658 65 A CA 0.006 51.991 52.037 -0.087 0.000 0.851 65 A CB 0.039 18.970 19.000 -0.115 0.000 1.658 65 A HN 0.993 nan 8.150 nan 0.000 0.585 66 G N -1.748 106.678 108.800 -0.624 0.000 3.225 66 G HA2 0.287 4.246 3.960 -0.002 0.000 0.686 66 G HA3 0.287 4.246 3.960 -0.002 0.000 0.686 66 G C -0.316 174.495 174.900 -0.149 0.000 1.105 66 G CA 0.411 44.812 45.100 -1.165 0.000 0.831 66 G HN 2.207 nan 8.290 nan 0.000 0.578 67 H N 0.058 119.027 119.070 -0.169 0.000 3.881 67 H HA 0.251 4.806 4.556 -0.002 0.000 0.266 67 H C 0.143 175.493 175.328 0.037 0.000 1.153 67 H CA 0.467 56.478 56.048 -0.061 0.000 1.181 67 H CB 0.704 30.349 29.762 -0.196 0.000 1.555 67 H HN 0.578 nan 8.280 nan 0.000 0.800 68 E N 1.728 121.635 120.200 -0.490 0.000 2.070 68 E HA 0.629 4.978 4.350 -0.002 0.000 0.261 68 E C -1.005 175.559 176.600 -0.060 0.000 0.926 68 E CA -0.474 55.805 56.400 -0.201 0.000 0.760 68 E CB 0.764 30.314 29.700 -0.250 0.000 1.133 68 E HN 0.507 nan 8.360 nan 0.000 0.420 69 A N 2.814 125.634 122.820 -0.001 0.000 2.588 69 A HA 0.915 5.234 4.320 -0.002 0.000 0.290 69 A C -1.580 176.005 177.584 0.001 0.000 1.136 69 A CA -0.301 51.745 52.037 0.015 0.000 0.681 69 A CB 1.754 20.758 19.000 0.006 0.000 1.282 69 A HN 0.567 nan 8.150 nan 0.000 0.421 70 A N -0.618 122.194 122.820 -0.014 0.000 2.427 70 A HA 0.867 5.186 4.320 -0.002 0.000 0.298 70 A C -0.082 177.459 177.584 -0.071 0.000 1.036 70 A CA 0.181 52.199 52.037 -0.031 0.000 0.701 70 A CB 1.282 20.269 19.000 -0.022 0.000 1.250 70 A HN 2.344 nan 8.150 nan 0.000 0.412 71 G N 0.134 108.881 108.800 -0.089 0.000 2.975 71 G HA2 0.671 4.630 3.960 -0.002 0.000 0.291 71 G HA3 0.671 4.630 3.960 -0.002 0.000 0.291 71 G C -1.381 173.461 174.900 -0.098 0.000 1.334 71 G CA -0.631 44.389 45.100 -0.134 0.000 0.843 71 G HN 0.718 nan 8.290 nan 0.000 0.548 72 I N 0.549 121.048 120.570 -0.119 0.000 2.465 72 I HA 0.297 4.466 4.170 -0.002 0.000 0.291 72 I C -0.137 175.943 176.117 -0.062 0.000 1.014 72 I CA -0.971 60.284 61.300 -0.075 0.000 1.093 72 I CB 2.340 40.301 38.000 -0.066 0.000 1.267 72 I HN 0.108 nan 8.210 nan 0.000 0.431 73 V N 5.989 125.883 119.914 -0.032 0.000 2.540 73 V HA -0.028 4.091 4.120 -0.002 0.000 0.297 73 V C 1.278 177.377 176.094 0.008 0.000 1.024 73 V CA 0.276 62.569 62.300 -0.013 0.000 1.105 73 V CB 0.709 32.528 31.823 -0.007 0.000 0.938 73 V HN 0.865 nan 8.190 nan 0.000 0.482 74 E N 3.476 123.700 120.200 0.039 0.000 2.127 74 E HA 0.005 4.354 4.350 -0.002 0.000 0.191 74 E C 0.761 177.388 176.600 0.045 0.000 0.964 74 E CA 1.130 57.577 56.400 0.079 0.000 0.832 74 E CB 0.759 30.579 29.700 0.199 0.000 0.790 74 E HN 0.846 nan 8.360 nan 0.000 0.465 75 S N -0.229 115.490 115.700 0.031 0.000 2.625 75 S HA 0.603 5.072 4.470 -0.002 0.000 0.271 75 S C -0.371 174.228 174.600 -0.002 0.000 1.161 75 S CA -0.906 57.299 58.200 0.009 0.000 0.820 75 S CB 1.214 64.414 63.200 -0.001 0.000 1.137 75 S HN 0.250 nan 8.310 nan 0.000 0.470 76 I N -0.968 119.594 120.570 -0.013 0.000 2.689 76 I HA 0.909 5.078 4.170 -0.002 0.000 0.299 76 I C 0.390 176.483 176.117 -0.040 0.000 1.059 76 I CA -1.129 60.158 61.300 -0.022 0.000 1.055 76 I CB 1.587 39.575 38.000 -0.020 0.000 1.243 76 I HN 0.854 nan 8.210 nan 0.000 0.425 77 G N 2.433 111.202 108.800 -0.053 0.000 2.580 77 G HA2 0.271 4.230 3.960 -0.002 0.000 0.278 77 G HA3 0.271 4.230 3.960 -0.002 0.000 0.278 77 G C -0.671 174.155 174.900 -0.124 0.000 1.212 77 G CA -0.549 44.502 45.100 -0.081 0.000 0.939 77 G HN 0.869 nan 8.290 nan 0.000 0.513 78 E N -0.938 119.170 120.200 -0.154 0.000 2.392 78 E HA 0.367 4.716 4.350 -0.002 0.000 0.264 78 E C 1.350 177.742 176.600 -0.348 0.000 1.024 78 E CA 0.994 57.284 56.400 -0.183 0.000 0.903 78 E CB 0.248 29.855 29.700 -0.155 0.000 0.963 78 E HN 0.969 nan 8.360 nan 0.000 0.432 79 G N 2.493 111.137 108.800 -0.260 0.000 2.199 79 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.254 79 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.254 79 G C 0.194 175.007 174.900 -0.145 0.000 0.982 79 G CA 0.149 45.067 45.100 -0.304 0.000 0.632 79 G HN 0.519 nan 8.290 nan 0.000 0.529 80 V N 1.948 121.794 119.914 -0.113 0.000 2.572 80 V HA 0.461 4.580 4.120 -0.002 0.000 0.291 80 V C 1.596 177.708 176.094 0.028 0.000 1.039 80 V CA 1.450 63.763 62.300 0.021 0.000 1.055 80 V CB 1.279 33.100 31.823 -0.003 0.000 0.969 80 V HN 0.799 nan 8.190 nan 0.000 0.482 81 T N -1.500 113.086 114.554 0.053 0.000 3.004 81 T HA -0.023 4.326 4.350 -0.002 0.000 0.266 81 T C 1.322 176.035 174.700 0.022 0.000 0.986 81 T CA 0.464 62.582 62.100 0.030 0.000 0.902 81 T CB 0.152 69.042 68.868 0.037 0.000 1.118 81 T HN 0.695 nan 8.240 nan 0.000 0.522 82 T N 0.957 115.527 114.554 0.025 0.000 3.067 82 T HA 0.378 4.727 4.350 -0.002 0.000 0.257 82 T C 0.689 175.394 174.700 0.008 0.000 1.105 82 T CA 0.469 62.577 62.100 0.014 0.000 1.104 82 T CB -0.403 68.472 68.868 0.012 0.000 0.925 82 T HN 0.590 nan 8.240 nan 0.000 0.498 83 V N -2.090 117.828 119.914 0.007 0.000 3.130 83 V HA 0.821 4.940 4.120 -0.002 0.000 0.310 83 V C -1.151 174.943 176.094 -0.000 0.000 1.158 83 V CA -1.743 60.558 62.300 0.002 0.000 1.029 83 V CB 2.186 34.008 31.823 -0.001 0.000 1.057 83 V HN 0.163 nan 8.190 nan 0.000 0.436 84 R N 0.996 121.495 120.500 -0.002 0.000 2.837 84 R HA 0.637 4.976 4.340 -0.002 0.000 0.271 84 R C -2.992 173.306 176.300 -0.003 0.000 0.993 84 R CA -2.104 53.994 56.100 -0.003 0.000 0.931 84 R CB 2.525 32.823 30.300 -0.003 0.000 1.206 84 R HN 0.515 nan 8.270 nan 0.000 0.474 85 P HA -0.061 nan 4.420 nan 0.000 0.261 85 P C 0.467 177.767 177.300 -0.000 0.000 1.173 85 P CA 1.364 64.464 63.100 0.001 0.000 0.760 85 P CB 0.484 32.186 31.700 0.003 0.000 0.783 86 G N 1.845 110.644 108.800 -0.001 0.000 2.234 86 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.235 86 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.235 86 G C 0.046 174.941 174.900 -0.008 0.000 0.997 86 G CA -0.291 44.807 45.100 -0.004 0.000 0.623 86 G HN 0.499 nan 8.290 nan 0.000 0.514 87 D N 1.247 121.642 120.400 -0.008 0.000 2.372 87 D HA 0.439 5.078 4.640 -0.002 0.000 0.243 87 D C 0.685 176.976 176.300 -0.015 0.000 1.121 87 D CA 0.205 54.199 54.000 -0.009 0.000 0.898 87 D CB 0.695 41.491 40.800 -0.007 0.000 1.202 87 D HN 0.304 nan 8.370 nan 0.000 0.428 88 K N 0.739 121.131 120.400 -0.013 0.000 2.276 88 K HA 0.398 4.717 4.320 -0.002 0.000 0.283 88 K C -0.317 176.273 176.600 -0.017 0.000 1.044 88 K CA -0.581 55.696 56.287 -0.018 0.000 0.944 88 K CB 1.037 33.529 32.500 -0.012 0.000 1.012 88 K HN 0.231 nan 8.250 nan 0.000 0.472 89 V N 0.327 120.226 119.914 -0.025 0.000 3.130 89 V HA 0.627 4.746 4.120 -0.002 0.000 0.310 89 V C -0.590 175.489 176.094 -0.025 0.000 1.158 89 V CA -1.125 61.162 62.300 -0.021 0.000 1.029 89 V CB 1.892 33.700 31.823 -0.024 0.000 1.057 89 V HN 0.603 nan 8.190 nan 0.000 0.436 90 I N 2.632 123.192 120.570 -0.018 0.000 2.447 90 I HA 0.496 4.665 4.170 -0.002 0.000 0.287 90 I C -2.621 173.482 176.117 -0.023 0.000 1.023 90 I CA -2.095 59.197 61.300 -0.014 0.000 1.083 90 I CB 2.872 40.874 38.000 0.003 0.000 1.245 90 I HN 0.516 nan 8.210 nan 0.000 0.434 91 P HA 0.208 nan 4.420 nan 0.000 0.271 91 P C -1.035 176.235 177.300 -0.049 0.000 1.218 91 P CA -0.116 62.973 63.100 -0.019 0.000 0.780 91 P CB 0.608 32.313 31.700 0.007 0.000 0.901 92 L N 3.454 124.623 121.223 -0.090 0.000 2.318 92 L HA 0.350 4.689 4.340 -0.002 0.000 0.277 92 L C 1.370 178.119 176.870 -0.202 0.000 1.008 92 L CA -0.682 54.022 54.840 -0.227 0.000 0.846 92 L CB 0.632 42.550 42.059 -0.236 0.000 1.220 92 L HN 0.367 nan 8.230 nan 0.000 0.423 93 F N 0.114 119.931 119.950 -0.221 0.000 2.333 93 F HA 0.019 4.545 4.527 -0.002 0.000 0.300 93 F C 0.763 176.452 175.800 -0.185 0.000 1.083 93 F CA 0.163 58.038 58.000 -0.208 0.000 1.395 93 F CB -0.560 38.304 39.000 -0.226 0.000 1.056 93 F HN 0.252 nan 8.300 nan 0.000 0.529 94 T N 4.124 118.391 114.554 -0.478 0.000 2.772 94 T HA 0.374 4.723 4.350 -0.002 0.000 0.288 94 T C -2.470 172.086 174.700 -0.240 0.000 0.994 94 T CA -1.506 60.443 62.100 -0.252 0.000 0.951 94 T CB 1.833 70.543 68.868 -0.263 0.000 0.933 94 T HN -0.112 nan 8.240 nan 0.000 0.447 95 P HA 0.224 nan 4.420 nan 0.000 0.277 95 P C -0.660 176.582 177.300 -0.097 0.000 1.276 95 P CA -0.564 62.461 63.100 -0.125 0.000 0.788 95 P CB 0.705 32.342 31.700 -0.105 0.000 1.114 96 Q N -0.191 119.566 119.800 -0.071 0.000 3.244 96 Q HA 0.210 4.549 4.340 -0.002 0.000 0.249 96 Q C 0.737 176.711 176.000 -0.043 0.000 0.951 96 Q CA -0.346 55.432 55.803 -0.041 0.000 0.740 96 Q CB -0.238 28.491 28.738 -0.014 0.000 1.334 96 Q HN 0.603 nan 8.270 nan 0.000 0.448 97 C N 0.289 119.556 119.300 -0.055 0.000 2.422 97 C HA 0.208 4.667 4.460 -0.002 0.000 0.286 97 C C 1.705 176.669 174.990 -0.042 0.000 1.412 97 C CA 0.913 59.897 59.018 -0.057 0.000 1.786 97 C CB -1.264 26.435 27.740 -0.069 0.000 1.835 97 C HN 1.002 nan 8.230 nan 0.000 0.533 98 G N 0.600 109.384 108.800 -0.027 0.000 2.196 98 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.268 98 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.268 98 G C 0.870 175.761 174.900 -0.015 0.000 0.975 98 G CA 1.087 46.179 45.100 -0.013 0.000 0.648 98 G HN 0.674 nan 8.290 nan 0.000 0.538 99 K N -0.845 119.541 120.400 -0.024 0.000 2.464 99 K HA 0.252 4.571 4.320 -0.002 0.000 0.206 99 K C 1.678 178.267 176.600 -0.019 0.000 1.186 99 K CA 0.367 56.641 56.287 -0.022 0.000 0.990 99 K CB 0.506 32.985 32.500 -0.035 0.000 1.003 99 K HN 0.656 nan 8.250 nan 0.000 0.562 100 C N 0.854 120.140 119.300 -0.023 0.000 2.480 100 C HA 0.286 4.745 4.460 -0.002 0.000 0.358 100 C C 2.031 177.022 174.990 0.002 0.000 1.309 100 C CA -0.816 58.190 59.018 -0.020 0.000 2.465 100 C CB 1.007 28.723 27.740 -0.041 0.000 2.379 100 C HN 0.573 nan 8.230 nan 0.000 0.642 101 R N 0.877 121.381 120.500 0.007 0.000 2.139 101 R HA -0.085 4.254 4.340 -0.002 0.000 0.243 101 R C 1.300 177.638 176.300 0.062 0.000 1.145 101 R CA 2.240 58.361 56.100 0.035 0.000 0.976 101 R CB -0.811 29.509 30.300 0.033 0.000 0.866 101 R HN 0.652 nan 8.270 nan 0.000 0.449 102 V N 0.846 120.779 119.914 0.032 0.000 2.453 102 V HA -0.216 3.903 4.120 -0.002 0.000 0.247 102 V C 2.592 178.732 176.094 0.076 0.000 1.048 102 V CA 1.539 63.866 62.300 0.044 0.000 1.049 102 V CB -0.364 31.462 31.823 0.005 0.000 0.672 102 V HN 0.532 nan 8.190 nan 0.000 0.457 103 C N -0.078 119.246 119.300 0.041 0.000 2.435 103 C HA -0.050 4.409 4.460 -0.002 0.000 0.279 103 C C 2.674 177.699 174.990 0.058 0.000 1.321 103 C CA 0.354 59.398 59.018 0.043 0.000 1.752 103 C CB -0.874 26.873 27.740 0.012 0.000 1.959 103 C HN 0.471 nan 8.230 nan 0.000 0.500 104 K N 0.184 120.619 120.400 0.058 0.000 2.228 104 K HA -0.014 4.305 4.320 -0.002 0.000 0.202 104 K C 0.916 177.556 176.600 0.067 0.000 1.051 104 K CA 0.481 56.797 56.287 0.049 0.000 0.960 104 K CB -0.607 31.916 32.500 0.037 0.000 0.743 104 K HN 0.615 nan 8.250 nan 0.000 0.458 105 H N 3.304 122.383 119.070 0.014 0.000 2.886 105 H HA 0.012 4.567 4.556 -0.002 0.000 0.329 105 H C -1.708 173.633 175.328 0.023 0.000 1.044 105 H CA -1.310 54.749 56.048 0.018 0.000 1.456 105 H CB 1.442 31.216 29.762 0.020 0.000 1.464 105 H HN -0.139 nan 8.280 nan 0.000 0.573 106 P HA -0.094 nan 4.420 nan 0.000 0.222 106 P C 0.486 177.884 177.300 0.164 0.000 1.147 106 P CA 1.101 64.198 63.100 -0.006 0.000 0.790 106 P CB 0.566 32.199 31.700 -0.111 0.000 0.780 107 E N -0.855 119.638 120.200 0.488 0.000 2.490 107 E HA 0.172 4.521 4.350 -0.002 0.000 0.209 107 E C 1.323 178.026 176.600 0.172 0.000 0.971 107 E CA 0.085 56.654 56.400 0.283 0.000 0.988 107 E CB 0.279 30.141 29.700 0.270 0.000 1.029 107 E HN 0.149 nan 8.360 nan 0.000 0.496 108 G N 2.130 111.040 108.800 0.183 0.000 2.537 108 G HA2 0.178 4.137 3.960 -0.002 0.000 0.273 108 G HA3 0.178 4.137 3.960 -0.002 0.000 0.273 108 G C 0.587 175.544 174.900 0.096 0.000 1.189 108 G CA -0.081 45.045 45.100 0.044 0.000 0.881 108 G HN 0.165 nan 8.290 nan 0.000 0.535 109 N N -1.364 117.402 118.700 0.111 0.000 2.028 109 N HA -0.002 4.737 4.740 -0.002 0.000 0.230 109 N C 0.008 175.626 175.510 0.181 0.000 1.354 109 N CA -0.353 52.781 53.050 0.141 0.000 0.855 109 N CB 0.175 38.758 38.487 0.160 0.000 1.111 109 N HN 0.288 nan 8.380 nan 0.000 0.480 110 F N 3.698 123.650 119.950 0.003 0.000 2.662 110 F HA 0.316 4.842 4.527 -0.002 0.000 0.365 110 F C 0.619 176.411 175.800 -0.014 0.000 1.222 110 F CA -1.595 56.402 58.000 -0.005 0.000 1.315 110 F CB -1.083 37.912 39.000 -0.009 0.000 1.711 110 F HN 0.149 nan 8.300 nan 0.000 0.651 111 C N 5.046 124.274 119.300 -0.120 0.000 2.334 111 C HA -0.094 4.365 4.460 -0.002 0.000 0.395 111 C C 2.070 176.864 174.990 -0.326 0.000 1.507 111 C CA -0.238 58.673 59.018 -0.179 0.000 1.494 111 C CB -0.996 26.665 27.740 -0.132 0.000 2.509 111 C HN 0.809 nan 8.230 nan 0.000 0.599 112 L N 4.381 125.461 121.223 -0.237 0.000 2.551 112 L HA -0.092 4.247 4.340 -0.002 0.000 0.230 112 L C 2.157 178.892 176.870 -0.225 0.000 1.163 112 L CA 1.300 55.992 54.840 -0.247 0.000 0.826 112 L CB -0.617 41.357 42.059 -0.141 0.000 0.943 112 L HN 0.734 nan 8.230 nan 0.000 0.452 113 K N 0.684 120.966 120.400 -0.197 0.000 2.446 113 K HA 0.068 4.387 4.320 -0.002 0.000 0.203 113 K C 0.271 176.772 176.600 -0.165 0.000 1.027 113 K CA -0.282 55.914 56.287 -0.151 0.000 1.166 113 K CB -0.232 32.202 32.500 -0.111 0.000 0.869 113 K HN 0.478 nan 8.250 nan 0.000 0.504 114 N N 0.361 118.908 118.700 -0.255 0.000 2.381 114 N HA -0.095 4.644 4.740 -0.002 0.000 0.241 114 N C 0.032 175.465 175.510 -0.128 0.000 1.279 114 N CA -0.050 52.865 53.050 -0.224 0.000 0.896 114 N CB 0.550 38.797 38.487 -0.400 0.000 1.118 114 N HN -0.149 nan 8.380 nan 0.000 0.438 115 D N -0.370 120.000 120.400 -0.050 0.000 2.463 115 D HA 0.101 4.740 4.640 -0.002 0.000 0.224 115 D C 0.565 176.888 176.300 0.038 0.000 1.174 115 D CA -0.324 53.670 54.000 -0.009 0.000 0.829 115 D CB 0.023 40.826 40.800 0.004 0.000 0.993 115 D HN 0.536 nan 8.370 nan 0.000 0.497 116 L N -0.381 120.894 121.223 0.087 0.000 2.102 116 L HA 0.123 4.462 4.340 -0.002 0.000 0.202 116 L C 1.975 178.943 176.870 0.164 0.000 1.076 116 L CA 1.468 56.409 54.840 0.169 0.000 0.761 116 L CB -0.634 41.621 42.059 0.326 0.000 0.921 116 L HN -0.078 nan 8.230 nan 0.000 0.444 117 S N -0.282 115.530 115.700 0.186 0.000 2.356 117 S HA 0.006 4.475 4.470 -0.002 0.000 0.223 117 S C 0.877 175.519 174.600 0.069 0.000 1.032 117 S CA 1.161 59.442 58.200 0.136 0.000 1.005 117 S CB -0.169 63.108 63.200 0.128 0.000 0.867 117 S HN 0.268 nan 8.310 nan 0.000 0.449 118 M N 1.651 121.276 119.600 0.043 0.000 2.066 118 M HA 0.371 4.850 4.480 -0.002 0.000 0.264 118 M C -3.098 173.218 176.300 0.026 0.000 0.886 118 M CA -2.890 52.426 55.300 0.027 0.000 0.810 118 M CB 0.507 33.116 32.600 0.015 0.000 1.451 118 M HN -0.146 nan 8.290 nan 0.000 0.373 119 P HA 0.183 nan 4.420 nan 0.000 0.262 119 P C 0.385 177.699 177.300 0.024 0.000 1.199 119 P CA 0.225 63.349 63.100 0.039 0.000 0.763 119 P CB 0.632 32.364 31.700 0.053 0.000 0.790 120 R N 2.491 123.014 120.500 0.039 0.000 2.307 120 R HA 0.217 4.556 4.340 -0.002 0.000 0.200 120 R C 1.189 177.543 176.300 0.090 0.000 0.893 120 R CA 0.359 56.488 56.100 0.048 0.000 1.042 120 R CB 0.104 30.438 30.300 0.057 0.000 1.059 120 R HN 0.690 nan 8.270 nan 0.000 0.530 121 G N 2.576 111.447 108.800 0.119 0.000 2.323 121 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.292 121 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.292 121 G C 0.179 175.307 174.900 0.380 0.000 1.040 121 G CA 0.939 46.177 45.100 0.231 0.000 0.942 121 G HN 0.476 nan 8.290 nan 0.000 0.506 122 T N -3.878 110.807 114.554 0.219 0.000 2.645 122 T HA 0.827 5.176 4.350 -0.002 0.000 0.273 122 T C 0.542 175.177 174.700 -0.108 0.000 0.960 122 T CA -1.102 61.071 62.100 0.122 0.000 1.051 122 T CB 1.567 70.488 68.868 0.088 0.000 1.366 122 T HN 0.094 nan 8.240 nan 0.000 0.536 123 M N 1.171 120.632 119.600 -0.232 0.000 2.371 123 M HA 0.337 4.816 4.480 -0.002 0.000 0.301 123 M C 1.596 177.827 176.300 -0.116 0.000 1.173 123 M CA -0.620 54.517 55.300 -0.270 0.000 1.020 123 M CB 0.967 33.406 32.600 -0.268 0.000 1.490 123 M HN 0.701 nan 8.290 nan 0.000 0.485 124 Q N 1.106 120.849 119.800 -0.095 0.000 2.197 124 Q HA -0.191 4.148 4.340 -0.002 0.000 0.207 124 Q C 0.890 176.864 176.000 -0.044 0.000 0.984 124 Q CA 1.748 57.514 55.803 -0.061 0.000 0.869 124 Q CB -0.512 28.192 28.738 -0.058 0.000 0.906 124 Q HN 0.715 nan 8.270 nan 0.000 0.426 125 D N -1.273 119.101 120.400 -0.043 0.000 2.352 125 D HA 0.053 4.692 4.640 -0.002 0.000 0.232 125 D C 1.033 177.323 176.300 -0.016 0.000 1.055 125 D CA 0.767 54.752 54.000 -0.025 0.000 0.891 125 D CB -0.303 40.485 40.800 -0.020 0.000 0.897 125 D HN 0.269 nan 8.370 nan 0.000 0.529 126 G N -0.243 108.548 108.800 -0.015 0.000 2.159 126 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.256 126 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.256 126 G C 0.413 175.327 174.900 0.023 0.000 0.977 126 G CA 0.757 45.863 45.100 0.010 0.000 0.652 126 G HN 0.904 nan 8.290 nan 0.000 0.531 127 T N -2.631 111.927 114.554 0.007 0.000 2.926 127 T HA 0.768 5.117 4.350 -0.002 0.000 0.289 127 T C -0.162 174.552 174.700 0.024 0.000 1.054 127 T CA 0.347 62.459 62.100 0.021 0.000 1.015 127 T CB 2.247 71.120 68.868 0.008 0.000 1.167 127 T HN 1.081 nan 8.240 nan 0.000 0.526 128 S N -0.506 115.242 115.700 0.081 0.000 2.549 128 S HA 0.489 4.958 4.470 -0.002 0.000 0.297 128 S C 0.520 175.207 174.600 0.145 0.000 1.115 128 S CA -0.931 57.393 58.200 0.207 0.000 1.059 128 S CB 0.765 64.085 63.200 0.200 0.000 1.046 128 S HN 0.665 nan 8.310 nan 0.000 0.506 129 R N 2.244 122.856 120.500 0.187 0.000 2.432 129 R HA 0.232 4.571 4.340 -0.002 0.000 0.260 129 R C -1.046 175.129 176.300 -0.209 0.000 0.935 129 R CA 0.127 56.184 56.100 -0.072 0.000 1.080 129 R CB -0.259 29.912 30.300 -0.214 0.000 1.155 129 R HN 0.489 nan 8.270 nan 0.000 0.531 130 F N 0.056 120.034 119.950 0.047 0.000 2.480 130 F HA 0.420 4.946 4.527 -0.002 0.000 0.329 130 F C 0.496 176.285 175.800 -0.018 0.000 1.091 130 F CA -0.469 57.511 58.000 -0.033 0.000 0.972 130 F CB 2.104 41.017 39.000 -0.144 0.000 1.150 130 F HN -0.337 nan 8.300 nan 0.000 0.467 131 T N 1.876 116.551 114.554 0.200 0.000 2.952 131 T HA 0.477 4.826 4.350 -0.002 0.000 0.305 131 T C -1.735 173.046 174.700 0.135 0.000 1.064 131 T CA -0.626 61.552 62.100 0.129 0.000 1.008 131 T CB 1.539 70.463 68.868 0.093 0.000 1.078 131 T HN 0.774 nan 8.240 nan 0.000 0.459 132 C N 4.204 123.591 119.300 0.146 0.000 2.642 132 C HA 0.632 5.091 4.460 -0.002 0.000 0.344 132 C C 0.572 175.704 174.990 0.236 0.000 1.110 132 C CA -0.496 58.641 59.018 0.199 0.000 1.298 132 C CB -0.205 27.668 27.740 0.222 0.000 1.827 132 C HN 1.111 nan 8.230 nan 0.000 0.467 133 R N 3.832 124.437 120.500 0.176 0.000 3.758 133 R HA -0.178 4.161 4.340 -0.002 0.000 0.299 133 R C 1.216 177.573 176.300 0.096 0.000 1.182 133 R CA 1.387 57.557 56.100 0.117 0.000 0.809 133 R CB -1.830 28.526 30.300 0.093 0.000 1.249 133 R HN 2.185 nan 8.270 nan 0.000 0.497 134 G N -0.665 108.191 108.800 0.094 0.000 2.199 134 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.254 134 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.254 134 G C 0.013 174.964 174.900 0.084 0.000 0.982 134 G CA 0.750 45.894 45.100 0.073 0.000 0.632 134 G HN 0.356 nan 8.290 nan 0.000 0.529 135 K N 1.183 121.658 120.400 0.125 0.000 2.138 135 K HA 0.537 4.856 4.320 -0.002 0.000 0.263 135 K C -2.783 173.875 176.600 0.096 0.000 0.965 135 K CA -2.137 54.225 56.287 0.124 0.000 0.868 135 K CB 2.025 34.645 32.500 0.200 0.000 1.083 135 K HN -0.012 nan 8.250 nan 0.000 0.443 136 P HA 0.132 nan 4.420 nan 0.000 0.276 136 P C -0.705 176.552 177.300 -0.071 0.000 1.230 136 P CA -0.133 62.967 63.100 -0.001 0.000 0.776 136 P CB 0.467 32.144 31.700 -0.039 0.000 0.888 137 I N 3.033 123.567 120.570 -0.060 0.000 2.474 137 I HA 0.299 4.468 4.170 -0.002 0.000 0.294 137 I C 0.787 176.852 176.117 -0.086 0.000 1.005 137 I CA -0.889 60.326 61.300 -0.142 0.000 1.113 137 I CB 0.781 38.662 38.000 -0.199 0.000 1.289 137 I HN 0.430 nan 8.210 nan 0.000 0.436 138 H N 4.343 123.427 119.070 0.023 0.000 2.679 138 H HA 0.262 4.817 4.556 -0.002 0.000 0.369 138 H C 0.127 175.527 175.328 0.120 0.000 1.178 138 H CA 0.313 56.436 56.048 0.124 0.000 1.419 138 H CB 0.698 30.518 29.762 0.098 0.000 1.458 138 H HN 0.416 nan 8.280 nan 0.000 0.605 139 H N 0.503 119.784 119.070 0.352 0.000 2.517 139 H HA 0.168 4.723 4.556 -0.002 0.000 0.346 139 H C -0.869 174.652 175.328 0.321 0.000 1.222 139 H CA -0.411 55.838 56.048 0.334 0.000 1.314 139 H CB 1.426 31.371 29.762 0.304 0.000 1.609 139 H HN 0.365 nan 8.280 nan 0.000 0.571 140 F N 1.976 122.060 119.950 0.223 0.000 2.500 140 F HA 0.203 4.729 4.527 -0.002 0.000 0.349 140 F C -0.002 175.870 175.800 0.121 0.000 1.127 140 F CA -1.081 56.989 58.000 0.117 0.000 0.998 140 F CB -0.221 38.808 39.000 0.048 0.000 1.237 140 F HN 0.549 nan 8.300 nan 0.000 0.439 141 L N 6.055 127.226 121.223 -0.087 0.000 3.678 141 L HA -0.266 4.073 4.340 -0.002 0.000 0.425 141 L C 1.146 177.985 176.870 -0.051 0.000 1.240 141 L CA 0.910 55.636 54.840 -0.191 0.000 0.876 141 L CB -1.671 40.063 42.059 -0.542 0.000 1.766 141 L HN 1.153 nan 8.230 nan 0.000 0.917 142 G N -0.627 108.206 108.800 0.055 0.000 2.305 142 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.287 142 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.287 142 G C 0.666 175.629 174.900 0.104 0.000 1.036 142 G CA 1.394 46.531 45.100 0.061 0.000 0.887 142 G HN 0.765 nan 8.290 nan 0.000 0.505 143 T N -5.350 109.304 114.554 0.167 0.000 3.422 143 T HA 0.503 4.852 4.350 -0.002 0.000 0.179 143 T C 1.007 175.846 174.700 0.231 0.000 0.946 143 T CA 1.026 63.217 62.100 0.151 0.000 1.025 143 T CB 0.323 69.253 68.868 0.103 0.000 1.298 143 T HN 1.400 nan 8.240 nan 0.000 0.312 144 S N 1.903 117.735 115.700 0.219 0.000 3.578 144 S HA -0.113 4.356 4.470 -0.002 0.000 0.449 144 S C 0.741 175.403 174.600 0.104 0.000 0.853 144 S CA 0.693 58.992 58.200 0.165 0.000 1.348 144 S CB -1.705 61.615 63.200 0.199 0.000 0.907 144 S HN 1.203 nan 8.310 nan 0.000 0.627 145 T N -2.346 112.222 114.554 0.024 0.000 3.086 145 T HA 0.291 4.640 4.350 -0.002 0.000 0.250 145 T C 0.318 175.120 174.700 0.169 0.000 1.074 145 T CA -0.090 62.026 62.100 0.028 0.000 0.988 145 T CB -0.175 68.691 68.868 -0.004 0.000 0.988 145 T HN 0.325 nan 8.240 nan 0.000 0.530 146 F N 3.015 123.039 119.950 0.122 0.000 2.733 146 F HA 0.672 5.198 4.527 -0.002 0.000 0.344 146 F C 0.767 176.694 175.800 0.211 0.000 1.179 146 F CA -1.486 56.652 58.000 0.230 0.000 1.316 146 F CB -0.989 38.099 39.000 0.146 0.000 1.577 146 F HN 0.211 nan 8.300 nan 0.000 0.591 147 S N -0.416 115.396 115.700 0.186 0.000 2.537 147 S HA 0.269 4.738 4.470 -0.002 0.000 0.271 147 S C 0.541 175.016 174.600 -0.208 0.000 1.148 147 S CA -0.522 57.730 58.200 0.088 0.000 0.868 147 S CB 1.377 64.643 63.200 0.110 0.000 1.115 147 S HN 0.378 nan 8.310 nan 0.000 0.461 148 Q N 0.781 120.546 119.800 -0.058 0.000 2.167 148 Q HA 0.036 4.375 4.340 -0.002 0.000 0.202 148 Q C -0.662 175.077 176.000 -0.435 0.000 0.970 148 Q CA 1.348 56.986 55.803 -0.275 0.000 0.855 148 Q CB 0.089 28.919 28.738 0.154 0.000 0.911 148 Q HN 0.646 nan 8.270 nan 0.000 0.438 149 Y N -1.493 118.757 120.300 -0.084 0.000 2.477 149 Y HA 0.404 4.953 4.550 -0.002 0.000 0.347 149 Y C -0.133 175.799 175.900 0.053 0.000 0.981 149 Y CA -0.659 57.409 58.100 -0.053 0.000 1.033 149 Y CB 2.497 40.952 38.460 -0.009 0.000 1.245 149 Y HN -0.316 nan 8.280 nan 0.000 0.455 150 T N 1.638 116.285 114.554 0.155 0.000 2.901 150 T HA 0.768 5.117 4.350 -0.002 0.000 0.293 150 T C -1.838 172.908 174.700 0.077 0.000 1.084 150 T CA -0.560 61.662 62.100 0.203 0.000 1.008 150 T CB 1.146 70.158 68.868 0.240 0.000 1.170 150 T HN 0.318 nan 8.240 nan 0.000 0.509 151 V N 3.562 123.487 119.914 0.018 0.000 2.487 151 V HA 0.706 4.825 4.120 -0.002 0.000 0.298 151 V C 0.004 176.128 176.094 0.050 0.000 1.028 151 V CA -0.678 61.621 62.300 -0.002 0.000 0.860 151 V CB 1.210 32.984 31.823 -0.081 0.000 0.991 151 V HN 0.819 nan 8.190 nan 0.000 0.427 152 V N 0.538 120.466 119.914 0.024 0.000 3.046 152 V HA 0.681 4.800 4.120 -0.002 0.000 0.316 152 V C -0.330 175.754 176.094 -0.017 0.000 1.104 152 V CA -0.887 61.420 62.300 0.012 0.000 1.006 152 V CB 2.150 33.987 31.823 0.023 0.000 1.058 152 V HN 0.725 nan 8.190 nan 0.000 0.440 153 D N 1.199 121.580 120.400 -0.031 0.000 2.362 153 D HA 0.100 4.739 4.640 -0.002 0.000 0.242 153 D C 0.868 177.162 176.300 -0.010 0.000 1.132 153 D CA 0.318 54.304 54.000 -0.024 0.000 0.907 153 D CB 2.029 42.805 40.800 -0.039 0.000 1.195 153 D HN 0.923 nan 8.370 nan 0.000 0.429 154 E N 1.276 121.484 120.200 0.013 0.000 2.070 154 E HA -0.218 4.131 4.350 -0.002 0.000 0.197 154 E C 2.003 178.595 176.600 -0.013 0.000 1.004 154 E CA 1.200 57.610 56.400 0.016 0.000 0.805 154 E CB -0.083 29.653 29.700 0.059 0.000 0.744 154 E HN 0.616 nan 8.360 nan 0.000 0.451 155 I N -1.676 118.875 120.570 -0.032 0.000 3.010 155 I HA -0.072 4.097 4.170 -0.002 0.000 0.271 155 I C 1.015 177.099 176.117 -0.055 0.000 1.293 155 I CA 0.980 62.252 61.300 -0.047 0.000 1.452 155 I CB 0.107 38.069 38.000 -0.063 0.000 1.082 155 I HN -0.100 nan 8.210 nan 0.000 0.484 156 S N 0.442 116.112 115.700 -0.049 0.000 2.601 156 S HA 0.398 4.867 4.470 -0.002 0.000 0.244 156 S C -0.011 174.559 174.600 -0.050 0.000 1.001 156 S CA -0.300 57.865 58.200 -0.060 0.000 0.984 156 S CB 0.645 63.815 63.200 -0.050 0.000 0.842 156 S HN 0.339 nan 8.310 nan 0.000 0.474 157 V N 0.967 120.858 119.914 -0.039 0.000 3.007 157 V HA 0.921 5.040 4.120 -0.002 0.000 0.311 157 V C -1.652 174.426 176.094 -0.027 0.000 1.120 157 V CA -0.679 61.602 62.300 -0.031 0.000 0.980 157 V CB 1.996 33.808 31.823 -0.018 0.000 1.033 157 V HN 0.228 nan 8.190 nan 0.000 0.429 158 A N 4.694 127.500 122.820 -0.023 0.000 2.414 158 A HA 0.735 5.054 4.320 -0.002 0.000 0.306 158 A C -0.794 176.786 177.584 -0.008 0.000 1.054 158 A CA -0.801 51.228 52.037 -0.013 0.000 0.724 158 A CB 1.584 20.579 19.000 -0.008 0.000 1.267 158 A HN 0.935 nan 8.150 nan 0.000 0.418 159 K N 2.554 122.952 120.400 -0.003 0.000 2.339 159 K HA 0.524 4.843 4.320 -0.002 0.000 0.286 159 K C -0.381 176.220 176.600 0.002 0.000 1.050 159 K CA -0.158 56.129 56.287 -0.002 0.000 0.956 159 K CB 0.121 32.621 32.500 0.000 0.000 0.990 159 K HN 0.678 nan 8.250 nan 0.000 0.475 160 I N -0.756 119.815 120.570 0.002 0.000 3.264 160 I HA 0.397 4.566 4.170 -0.002 0.000 0.309 160 I C -0.428 175.693 176.117 0.006 0.000 1.099 160 I CA -1.324 59.980 61.300 0.007 0.000 0.989 160 I CB 1.062 39.068 38.000 0.010 0.000 1.250 160 I HN 0.483 nan 8.210 nan 0.000 0.478 161 D N 1.637 122.043 120.400 0.010 0.000 2.531 161 D HA 0.100 4.739 4.640 -0.002 0.000 0.239 161 D C 1.063 177.367 176.300 0.006 0.000 1.144 161 D CA 0.673 54.678 54.000 0.008 0.000 0.869 161 D CB 1.585 42.392 40.800 0.010 0.000 1.160 161 D HN 0.729 nan 8.370 nan 0.000 0.484 162 A N 3.803 126.624 122.820 0.001 0.000 2.125 162 A HA 0.036 4.355 4.320 -0.002 0.000 0.219 162 A C 1.763 179.348 177.584 0.001 0.000 1.156 162 A CA 1.539 53.576 52.037 -0.000 0.000 0.671 162 A CB -0.205 18.794 19.000 -0.003 0.000 0.794 162 A HN 0.628 nan 8.150 nan 0.000 0.459 163 A N 0.117 122.938 122.820 0.002 0.000 2.460 163 A HA 0.462 4.781 4.320 -0.002 0.000 0.258 163 A C 0.962 178.556 177.584 0.017 0.000 1.300 163 A CA 0.427 52.466 52.037 0.003 0.000 0.913 163 A CB -0.510 18.486 19.000 -0.007 0.000 1.031 163 A HN 0.527 nan 8.150 nan 0.000 0.512 164 S N 1.256 116.973 115.700 0.028 0.000 2.592 164 S HA 0.469 4.938 4.470 -0.002 0.000 0.271 164 S C -2.758 171.875 174.600 0.056 0.000 1.326 164 S CA -1.344 56.894 58.200 0.063 0.000 1.024 164 S CB 0.470 63.714 63.200 0.073 0.000 0.921 164 S HN 0.253 nan 8.310 nan 0.000 0.527 165 P HA 0.259 nan 4.420 nan 0.000 0.280 165 P C 0.620 177.930 177.300 0.016 0.000 1.386 165 P CA -0.438 62.697 63.100 0.058 0.000 0.899 165 P CB 0.350 32.111 31.700 0.101 0.000 1.098 166 L N 2.427 123.652 121.223 0.003 0.000 2.127 166 L HA -0.183 4.156 4.340 -0.002 0.000 0.211 166 L C 2.369 179.232 176.870 -0.012 0.000 1.089 166 L CA 1.534 56.367 54.840 -0.012 0.000 0.757 166 L CB -0.711 41.343 42.059 -0.008 0.000 0.899 166 L HN 0.384 nan 8.230 nan 0.000 0.434 167 E N 0.545 120.745 120.200 0.001 0.000 2.418 167 E HA -0.192 4.157 4.350 -0.002 0.000 0.197 167 E C 1.489 178.075 176.600 -0.023 0.000 1.026 167 E CA 0.991 57.396 56.400 0.008 0.000 0.862 167 E CB 0.213 29.925 29.700 0.020 0.000 0.799 167 E HN 0.354 nan 8.360 nan 0.000 0.518 168 K N 0.493 120.854 120.400 -0.065 0.000 2.267 168 K HA 0.062 4.381 4.320 -0.002 0.000 0.213 168 K C 2.049 178.484 176.600 -0.275 0.000 1.060 168 K CA 1.166 57.360 56.287 -0.156 0.000 0.935 168 K CB -0.226 32.169 32.500 -0.175 0.000 1.096 168 K HN 0.067 nan 8.250 nan 0.000 0.468 169 V N 0.733 120.463 119.914 -0.306 0.000 3.330 169 V HA -0.197 3.922 4.120 -0.002 0.000 0.273 169 V C 1.898 177.916 176.094 -0.126 0.000 1.179 169 V CA 1.483 63.611 62.300 -0.286 0.000 1.174 169 V CB -1.912 29.786 31.823 -0.208 0.000 0.794 169 V HN 0.453 nan 8.190 nan 0.000 0.527 170 C N -0.774 118.484 119.300 -0.071 0.000 2.435 170 C HA 0.034 4.493 4.460 -0.002 0.000 0.279 170 C C 2.428 177.427 174.990 0.016 0.000 1.321 170 C CA 0.424 59.435 59.018 -0.011 0.000 1.752 170 C CB -1.753 25.993 27.740 0.010 0.000 1.959 170 C HN 0.560 nan 8.230 nan 0.000 0.500 171 L N 0.884 122.102 121.223 -0.009 0.000 2.127 171 L HA -0.115 4.224 4.340 -0.002 0.000 0.211 171 L C 2.661 179.610 176.870 0.133 0.000 1.089 171 L CA 1.557 56.427 54.840 0.050 0.000 0.757 171 L CB -0.567 41.497 42.059 0.007 0.000 0.899 171 L HN 0.334 nan 8.230 nan 0.000 0.434 172 I N -0.066 120.550 120.570 0.076 0.000 2.850 172 I HA -0.169 4.000 4.170 -0.002 0.000 0.266 172 I C 2.373 178.659 176.117 0.282 0.000 1.257 172 I CA 0.988 62.382 61.300 0.158 0.000 1.465 172 I CB -0.499 37.542 38.000 0.068 0.000 1.091 172 I HN 0.237 nan 8.210 nan 0.000 0.467 173 G N -0.991 107.953 108.800 0.241 0.000 2.572 173 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.216 173 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.216 173 G C 1.080 176.253 174.900 0.455 0.000 1.133 173 G CA 0.848 46.095 45.100 0.245 0.000 0.791 173 G HN 0.486 nan 8.290 nan 0.000 0.538 174 C N -2.504 117.119 119.300 0.538 0.000 3.347 174 C HA 0.493 4.952 4.460 -0.002 0.000 0.136 174 C C 2.856 178.133 174.990 0.477 0.000 2.677 174 C CA 1.523 60.962 59.018 0.702 0.000 0.851 174 C CB -0.353 27.698 27.740 0.517 0.000 1.376 174 C HN 0.413 nan 8.230 nan 0.000 0.674 175 G N 1.123 110.100 108.800 0.295 0.000 2.766 175 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.222 175 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.222 175 G C 1.333 176.324 174.900 0.152 0.000 1.225 175 G CA 1.932 47.151 45.100 0.199 0.000 0.784 175 G HN 0.701 nan 8.290 nan 0.000 0.631 176 F N 2.066 122.036 119.950 0.033 0.000 2.046 176 F HA -0.129 4.398 4.527 -0.001 0.000 0.297 176 F C 3.077 178.836 175.800 -0.069 0.000 1.123 176 F CA 2.295 60.261 58.000 -0.057 0.000 1.199 176 F CB -0.510 38.393 39.000 -0.162 0.000 0.972 176 F HN 0.190 nan 8.300 nan 0.000 0.474 177 S N -0.209 115.455 115.700 -0.061 0.000 2.359 177 S HA -0.232 4.237 4.470 -0.002 0.000 0.224 177 S C 1.951 176.412 174.600 -0.233 0.000 1.035 177 S CA 1.909 59.965 58.200 -0.239 0.000 1.018 177 S CB -0.983 61.935 63.200 -0.469 0.000 0.876 177 S HN 0.517 nan 8.310 nan 0.000 0.448 178 T N 1.746 116.221 114.554 -0.131 0.000 2.652 178 T HA -0.072 4.277 4.350 -0.002 0.000 0.267 178 T C 2.106 176.739 174.700 -0.111 0.000 1.039 178 T CA 1.457 63.532 62.100 -0.042 0.000 1.153 178 T CB -1.072 67.899 68.868 0.171 0.000 0.863 178 T HN 0.556 nan 8.240 nan 0.000 0.428 179 G N -0.064 108.651 108.800 -0.143 0.000 2.514 179 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 179 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 179 G C 1.393 176.116 174.900 -0.295 0.000 1.198 179 G CA 0.987 45.967 45.100 -0.200 0.000 0.780 179 G HN 0.485 nan 8.290 nan 0.000 0.565 180 Y N 1.927 121.883 120.300 -0.574 0.000 2.128 180 Y HA -0.060 4.490 4.550 -0.001 0.000 0.284 180 Y C 2.895 178.586 175.900 -0.348 0.000 1.154 180 Y CA 1.663 59.422 58.100 -0.568 0.000 1.149 180 Y CB -0.573 37.277 38.460 -1.017 0.000 0.976 180 Y HN 0.152 nan 8.280 nan 0.000 0.505 181 G N -1.433 107.252 108.800 -0.192 0.000 2.433 181 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.216 181 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.216 181 G C 1.929 176.586 174.900 -0.404 0.000 1.186 181 G CA 1.047 45.826 45.100 -0.536 0.000 0.779 181 G HN 0.410 nan 8.290 nan 0.000 0.543 182 S N 1.028 116.561 115.700 -0.279 0.000 2.390 182 S HA -0.242 4.227 4.470 -0.002 0.000 0.234 182 S C 2.727 177.300 174.600 -0.044 0.000 1.063 182 S CA 1.846 59.978 58.200 -0.115 0.000 1.108 182 S CB -0.563 62.614 63.200 -0.038 0.000 0.975 182 S HN 0.662 nan 8.310 nan 0.000 0.442 183 A N 0.622 123.287 122.820 -0.258 0.000 1.832 183 A HA -0.014 4.305 4.320 -0.002 0.000 0.214 183 A C 2.386 179.814 177.584 -0.260 0.000 1.200 183 A CA 1.686 53.553 52.037 -0.283 0.000 0.610 183 A CB -0.965 17.719 19.000 -0.526 0.000 0.842 183 A HN 0.349 nan 8.150 nan 0.000 0.444 184 V N -0.092 119.593 119.914 -0.383 0.000 2.453 184 V HA -0.139 3.980 4.120 -0.002 0.000 0.247 184 V C 2.474 178.424 176.094 -0.240 0.000 1.048 184 V CA 2.319 64.417 62.300 -0.336 0.000 1.049 184 V CB -0.436 31.115 31.823 -0.453 0.000 0.672 184 V HN 0.654 nan 8.190 nan 0.000 0.457 185 K N -0.914 119.320 120.400 -0.277 0.000 2.350 185 K HA 0.071 4.390 4.320 -0.002 0.000 0.196 185 K C 1.903 178.396 176.600 -0.177 0.000 1.084 185 K CA 0.528 56.671 56.287 -0.240 0.000 0.967 185 K CB 0.722 32.973 32.500 -0.416 0.000 0.950 185 K HN 0.264 nan 8.250 nan 0.000 0.512 186 V N 1.050 120.867 119.914 -0.161 0.000 2.331 186 V HA -0.032 4.087 4.120 -0.002 0.000 0.242 186 V C 2.293 178.373 176.094 -0.023 0.000 1.034 186 V CA 1.867 64.119 62.300 -0.080 0.000 1.027 186 V CB 0.005 31.790 31.823 -0.064 0.000 0.667 186 V HN 0.385 nan 8.190 nan 0.000 0.457 187 A N -1.273 121.549 122.820 0.004 0.000 1.930 187 A HA -0.055 4.264 4.320 -0.002 0.000 0.215 187 A C 1.259 178.794 177.584 -0.082 0.000 1.176 187 A CA 1.003 53.048 52.037 0.014 0.000 0.632 187 A CB -0.259 18.760 19.000 0.032 0.000 0.819 187 A HN 0.548 nan 8.150 nan 0.000 0.445 188 K N -0.877 119.419 120.400 -0.173 0.000 3.239 188 K HA -0.100 4.219 4.320 -0.002 0.000 0.270 188 K C -0.445 175.901 176.600 -0.423 0.000 1.049 188 K CA 0.283 56.451 56.287 -0.199 0.000 0.769 188 K CB -2.089 30.375 32.500 -0.060 0.000 1.305 188 K HN 0.255 nan 8.250 nan 0.000 0.469 189 V N 1.462 120.956 119.914 -0.699 0.000 2.752 189 V HA -0.103 4.016 4.120 -0.002 0.000 0.306 189 V C 1.276 177.148 176.094 -0.371 0.000 1.099 189 V CA 1.210 62.919 62.300 -0.984 0.000 1.240 189 V CB 0.751 32.254 31.823 -0.534 0.000 0.887 189 V HN 0.531 nan 8.190 nan 0.000 0.499 190 T N 3.089 117.598 114.554 -0.074 0.000 2.945 190 T HA 0.427 4.776 4.350 -0.002 0.000 0.286 190 T C -0.303 174.438 174.700 0.069 0.000 1.025 190 T CA -0.772 61.370 62.100 0.071 0.000 1.039 190 T CB 1.421 70.405 68.868 0.193 0.000 1.068 190 T HN 0.665 nan 8.240 nan 0.000 0.497 191 Q N -0.023 119.802 119.800 0.042 0.000 2.330 191 Q HA 0.346 4.685 4.340 -0.002 0.000 0.279 191 Q C 1.413 177.445 176.000 0.053 0.000 1.024 191 Q CA 1.362 57.187 55.803 0.037 0.000 0.900 191 Q CB -0.056 28.697 28.738 0.024 0.000 1.221 191 Q HN 1.269 nan 8.270 nan 0.000 0.396 192 G N 2.244 111.075 108.800 0.051 0.000 2.205 192 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.261 192 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.261 192 G C 0.192 175.138 174.900 0.077 0.000 0.980 192 G CA 0.484 45.614 45.100 0.051 0.000 0.632 192 G HN 0.879 nan 8.290 nan 0.000 0.533 193 S N -0.579 115.195 115.700 0.124 0.000 2.617 193 S HA 0.629 5.098 4.470 -0.002 0.000 0.259 193 S C 0.136 174.831 174.600 0.158 0.000 1.301 193 S CA 0.674 58.978 58.200 0.174 0.000 0.984 193 S CB 1.554 64.976 63.200 0.369 0.000 0.954 193 S HN 0.615 nan 8.310 nan 0.000 0.572 194 T N 1.035 115.690 114.554 0.168 0.000 2.770 194 T HA 0.555 4.904 4.350 -0.002 0.000 0.283 194 T C -0.540 174.283 174.700 0.205 0.000 0.988 194 T CA -0.472 61.711 62.100 0.139 0.000 0.957 194 T CB 0.030 68.947 68.868 0.081 0.000 0.930 194 T HN 0.754 nan 8.240 nan 0.000 0.443 195 C N 2.558 121.986 119.300 0.213 0.000 2.562 195 C HA 0.968 5.427 4.460 -0.002 0.000 0.332 195 C C 0.303 175.423 174.990 0.216 0.000 1.201 195 C CA -0.866 58.329 59.018 0.296 0.000 1.803 195 C CB 0.996 28.951 27.740 0.359 0.000 2.328 195 C HN 0.990 nan 8.230 nan 0.000 0.500 196 A N 1.406 124.385 122.820 0.266 0.000 2.353 196 A HA 0.734 5.053 4.320 -0.002 0.000 0.299 196 A C -1.159 176.640 177.584 0.358 0.000 1.089 196 A CA -0.248 51.911 52.037 0.204 0.000 0.736 196 A CB 0.796 19.909 19.000 0.187 0.000 1.195 196 A HN 0.724 nan 8.150 nan 0.000 0.447 197 V N 3.005 123.047 119.914 0.214 0.000 2.357 197 V HA 0.444 4.563 4.120 -0.002 0.000 0.284 197 V C -1.054 175.148 176.094 0.180 0.000 1.018 197 V CA -0.260 62.204 62.300 0.274 0.000 0.841 197 V CB 0.639 32.535 31.823 0.122 0.000 0.991 197 V HN 0.693 nan 8.190 nan 0.000 0.437 198 F N 2.737 122.779 119.950 0.153 0.000 2.404 198 F HA 0.758 5.284 4.527 -0.002 0.000 0.354 198 F C 0.839 176.714 175.800 0.125 0.000 1.122 198 F CA -0.344 57.731 58.000 0.126 0.000 1.080 198 F CB 1.628 40.697 39.000 0.115 0.000 1.131 198 F HN 0.752 nan 8.300 nan 0.000 0.471 199 G N 4.159 113.099 108.800 0.234 0.000 3.380 199 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.685 199 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.685 199 G C -0.831 174.156 174.900 0.145 0.000 1.136 199 G CA -1.067 44.147 45.100 0.189 0.000 1.011 199 G HN 0.696 nan 8.290 nan 0.000 0.471 200 L N 2.661 123.964 121.223 0.134 0.000 3.073 200 L HA 0.455 4.794 4.340 -0.002 0.000 0.242 200 L C 1.613 178.540 176.870 0.096 0.000 1.317 200 L CA 0.064 54.975 54.840 0.119 0.000 1.081 200 L CB 0.086 42.239 42.059 0.155 0.000 1.456 200 L HN 0.705 nan 8.230 nan 0.000 0.525 201 G N -0.460 108.392 108.800 0.088 0.000 2.531 201 G HA2 0.328 4.287 3.960 -0.002 0.000 0.253 201 G HA3 0.328 4.287 3.960 -0.002 0.000 0.253 201 G C 1.047 175.989 174.900 0.071 0.000 1.439 201 G CA 0.225 45.368 45.100 0.072 0.000 1.056 201 G HN 0.252 nan 8.290 nan 0.000 0.555 202 G N -1.293 107.546 108.800 0.066 0.000 2.418 202 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.217 202 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.217 202 G C 1.643 176.586 174.900 0.072 0.000 1.158 202 G CA 1.549 46.693 45.100 0.073 0.000 0.771 202 G HN 0.413 nan 8.290 nan 0.000 0.545 203 V N 1.473 121.428 119.914 0.068 0.000 2.307 203 V HA -0.017 4.102 4.120 -0.002 0.000 0.245 203 V C 3.150 179.252 176.094 0.014 0.000 1.045 203 V CA 1.897 64.227 62.300 0.050 0.000 1.024 203 V CB -1.231 30.636 31.823 0.074 0.000 0.651 203 V HN 0.409 nan 8.190 nan 0.000 0.449 204 G N 0.125 108.949 108.800 0.039 0.000 2.442 204 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.219 204 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.219 204 G C 1.601 176.503 174.900 0.003 0.000 1.141 204 G CA 1.002 46.116 45.100 0.024 0.000 0.763 204 G HN 0.473 nan 8.290 nan 0.000 0.554 205 L N 0.800 122.044 121.223 0.035 0.000 2.083 205 L HA -0.078 4.261 4.340 -0.002 0.000 0.209 205 L C 3.148 180.039 176.870 0.036 0.000 1.083 205 L CA 1.226 56.095 54.840 0.048 0.000 0.752 205 L CB -0.337 41.769 42.059 0.078 0.000 0.899 205 L HN 0.157 nan 8.230 nan 0.000 0.433 206 S N -0.604 115.105 115.700 0.015 0.000 2.383 206 S HA -0.120 4.349 4.470 -0.002 0.000 0.227 206 S C 2.095 176.613 174.600 -0.137 0.000 1.026 206 S CA 0.959 59.134 58.200 -0.041 0.000 0.981 206 S CB -0.206 62.913 63.200 -0.134 0.000 0.818 206 S HN 0.137 nan 8.310 nan 0.000 0.472 207 V N 2.563 122.360 119.914 -0.194 0.000 2.252 207 V HA -0.221 3.898 4.120 -0.002 0.000 0.249 207 V C 2.093 178.000 176.094 -0.312 0.000 1.056 207 V CA 1.751 63.831 62.300 -0.368 0.000 1.022 207 V CB -0.681 30.864 31.823 -0.464 0.000 0.641 207 V HN 0.472 nan 8.190 nan 0.000 0.445 208 I N -0.930 119.544 120.570 -0.159 0.000 2.264 208 I HA -0.333 3.836 4.170 -0.002 0.000 0.248 208 I C 2.475 178.566 176.117 -0.043 0.000 1.111 208 I CA 1.810 63.055 61.300 -0.091 0.000 1.382 208 I CB -0.335 37.654 38.000 -0.019 0.000 1.060 208 I HN 0.311 nan 8.210 nan 0.000 0.418 209 M N 0.284 119.901 119.600 0.028 0.000 2.117 209 M HA -0.128 4.351 4.480 -0.002 0.000 0.262 209 M C 2.375 178.739 176.300 0.107 0.000 1.065 209 M CA 2.070 57.461 55.300 0.151 0.000 1.114 209 M CB -0.804 31.982 32.600 0.310 0.000 1.361 209 M HN 0.348 nan 8.290 nan 0.000 0.408 210 G N -0.497 108.236 108.800 -0.111 0.000 2.421 210 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.216 210 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.216 210 G C 1.518 176.216 174.900 -0.338 0.000 1.171 210 G CA 1.059 45.837 45.100 -0.536 0.000 0.775 210 G HN 0.469 nan 8.290 nan 0.000 0.543 211 C N 0.124 119.270 119.300 -0.257 0.000 2.413 211 C HA -0.006 4.453 4.460 -0.002 0.000 0.276 211 C C 2.755 177.695 174.990 -0.084 0.000 1.236 211 C CA 1.334 60.254 59.018 -0.165 0.000 1.735 211 C CB -0.673 27.002 27.740 -0.109 0.000 2.031 211 C HN 0.574 nan 8.230 nan 0.000 0.474 212 K N 0.821 121.197 120.400 -0.040 0.000 2.147 212 K HA -0.098 4.221 4.320 -0.002 0.000 0.205 212 K C 1.997 178.609 176.600 0.021 0.000 1.049 212 K CA 1.480 57.773 56.287 0.009 0.000 0.936 212 K CB -0.226 32.299 32.500 0.043 0.000 0.722 212 K HN 0.439 nan 8.250 nan 0.000 0.446 213 A N 0.643 123.474 122.820 0.019 0.000 1.970 213 A HA 0.059 4.378 4.320 -0.002 0.000 0.216 213 A C 2.197 179.773 177.584 -0.014 0.000 1.170 213 A CA 1.281 53.348 52.037 0.051 0.000 0.645 213 A CB -0.490 18.596 19.000 0.142 0.000 0.816 213 A HN 0.417 nan 8.150 nan 0.000 0.447 214 A N -1.541 121.227 122.820 -0.086 0.000 2.121 214 A HA 0.336 4.655 4.320 -0.002 0.000 0.218 214 A C 1.843 179.403 177.584 -0.040 0.000 1.154 214 A CA 1.579 53.559 52.037 -0.094 0.000 0.679 214 A CB -0.808 18.090 19.000 -0.169 0.000 0.795 214 A HN 1.859 nan 8.150 nan 0.000 0.458 215 G N -2.579 106.213 108.800 -0.014 0.000 2.138 215 G HA2 0.189 4.148 3.960 -0.002 0.000 0.193 215 G HA3 0.189 4.148 3.960 -0.002 0.000 0.193 215 G C 0.309 175.221 174.900 0.021 0.000 0.998 215 G CA 0.130 45.235 45.100 0.009 0.000 0.668 215 G HN 1.542 nan 8.290 nan 0.000 0.516 216 A N 0.082 122.914 122.820 0.020 0.000 2.511 216 A HA 0.726 5.045 4.320 -0.002 0.000 0.242 216 A C 1.605 179.217 177.584 0.047 0.000 1.069 216 A CA 1.177 53.243 52.037 0.049 0.000 0.763 216 A CB 0.594 19.629 19.000 0.059 0.000 1.001 216 A HN 1.773 nan 8.150 nan 0.000 0.498 217 A N 3.142 125.996 122.820 0.056 0.000 2.030 217 A HA 0.206 4.525 4.320 -0.002 0.000 0.215 217 A C 1.187 178.796 177.584 0.040 0.000 1.164 217 A CA 0.710 52.773 52.037 0.043 0.000 0.697 217 A CB 0.114 19.138 19.000 0.041 0.000 0.827 217 A HN 0.776 nan 8.150 nan 0.000 0.457 218 R N -1.129 119.402 120.500 0.051 0.000 2.628 218 R HA 0.698 5.037 4.340 -0.002 0.000 0.288 218 R C -1.840 174.491 176.300 0.051 0.000 0.980 218 R CA -0.370 55.754 56.100 0.040 0.000 0.891 218 R CB 1.875 32.196 30.300 0.036 0.000 1.188 218 R HN 0.211 nan 8.270 nan 0.000 0.450 219 I N 4.391 124.979 120.570 0.031 0.000 2.503 219 I HA 0.319 4.488 4.170 -0.002 0.000 0.282 219 I C -0.597 175.521 176.117 0.002 0.000 1.059 219 I CA -0.329 60.993 61.300 0.037 0.000 1.081 219 I CB 1.787 39.802 38.000 0.026 0.000 1.210 219 I HN 0.427 nan 8.210 nan 0.000 0.450 220 I N 5.535 126.102 120.570 -0.005 0.000 2.297 220 I HA 0.395 4.564 4.170 -0.002 0.000 0.291 220 I C 0.919 176.973 176.117 -0.106 0.000 1.033 220 I CA -0.223 61.034 61.300 -0.070 0.000 1.253 220 I CB 0.986 38.937 38.000 -0.082 0.000 1.396 220 I HN 0.589 nan 8.210 nan 0.000 0.476 221 G N 5.551 114.263 108.800 -0.146 0.000 2.400 221 G HA2 0.583 4.542 3.960 -0.002 0.000 0.301 221 G HA3 0.583 4.542 3.960 -0.002 0.000 0.301 221 G C -0.723 174.047 174.900 -0.217 0.000 1.154 221 G CA -0.305 44.718 45.100 -0.129 0.000 0.852 221 G HN 0.357 nan 8.290 nan 0.000 0.511 222 V N 2.456 122.253 119.914 -0.195 0.000 2.531 222 V HA 0.545 4.664 4.120 -0.002 0.000 0.301 222 V C -0.915 175.202 176.094 0.038 0.000 1.034 222 V CA -0.732 61.440 62.300 -0.215 0.000 0.865 222 V CB 1.773 33.183 31.823 -0.690 0.000 0.995 222 V HN 0.801 nan 8.190 nan 0.000 0.424 223 D N 2.406 122.966 120.400 0.267 0.000 2.655 223 D HA 0.385 5.024 4.640 -0.002 0.000 0.229 223 D C 0.532 176.972 176.300 0.233 0.000 1.229 223 D CA -0.498 53.660 54.000 0.263 0.000 0.807 223 D CB 2.647 43.628 40.800 0.303 0.000 1.514 223 D HN 0.522 nan 8.370 nan 0.000 0.444 224 I N -0.324 120.326 120.570 0.134 0.000 3.564 224 I HA 0.221 4.390 4.170 -0.002 0.000 0.294 224 I C 0.282 176.397 176.117 -0.003 0.000 1.289 224 I CA 0.182 61.537 61.300 0.091 0.000 1.325 224 I CB -0.165 37.884 38.000 0.082 0.000 1.039 224 I HN 0.081 nan 8.210 nan 0.000 0.474 225 N N 2.383 121.032 118.700 -0.084 0.000 2.626 225 N HA 0.155 4.894 4.740 -0.002 0.000 0.249 225 N C 1.006 176.216 175.510 -0.499 0.000 1.021 225 N CA -0.497 52.441 53.050 -0.187 0.000 0.886 225 N CB 0.901 39.324 38.487 -0.106 0.000 1.149 225 N HN 0.264 nan 8.380 nan 0.000 0.517 226 K N 1.849 121.855 120.400 -0.657 0.000 2.442 226 K HA -0.100 4.219 4.320 -0.002 0.000 0.198 226 K C 0.082 176.261 176.600 -0.701 0.000 1.044 226 K CA 1.087 56.678 56.287 -1.161 0.000 0.948 226 K CB 0.217 32.382 32.500 -0.559 0.000 0.762 226 K HN 0.380 nan 8.250 nan 0.000 0.472 227 D N 1.210 121.393 120.400 -0.360 0.000 2.312 227 D HA -0.062 4.577 4.640 -0.002 0.000 0.211 227 D C 1.233 177.459 176.300 -0.122 0.000 0.964 227 D CA 0.694 54.588 54.000 -0.176 0.000 0.877 227 D CB 0.162 40.903 40.800 -0.098 0.000 0.924 227 D HN 0.186 nan 8.370 nan 0.000 0.515 228 K N 0.068 120.367 120.400 -0.169 0.000 2.366 228 K HA 0.015 4.334 4.320 -0.002 0.000 0.198 228 K C 1.626 178.306 176.600 0.134 0.000 1.044 228 K CA 0.136 56.412 56.287 -0.019 0.000 0.973 228 K CB -0.237 32.260 32.500 -0.006 0.000 0.767 228 K HN 0.179 nan 8.250 nan 0.000 0.475 229 F N 1.350 121.313 119.950 0.022 0.000 2.146 229 F HA -0.020 4.507 4.527 -0.001 0.000 0.298 229 F C 2.419 178.231 175.800 0.020 0.000 1.096 229 F CA 0.278 58.290 58.000 0.019 0.000 1.275 229 F CB -1.417 37.593 39.000 0.017 0.000 1.008 229 F HN -0.035 nan 8.300 nan 0.000 0.480 230 A N 0.294 123.232 122.820 0.197 0.000 1.873 230 A HA -0.290 4.029 4.320 -0.002 0.000 0.218 230 A C 2.266 179.907 177.584 0.097 0.000 1.193 230 A CA 2.360 54.468 52.037 0.119 0.000 0.629 230 A CB -0.802 18.244 19.000 0.077 0.000 0.826 230 A HN 0.247 nan 8.150 nan 0.000 0.447 231 K N 0.085 120.539 120.400 0.091 0.000 2.097 231 K HA 0.050 4.369 4.320 -0.002 0.000 0.205 231 K C 1.953 178.605 176.600 0.087 0.000 1.050 231 K CA 1.654 57.987 56.287 0.077 0.000 0.938 231 K CB -0.613 31.929 32.500 0.069 0.000 0.718 231 K HN 0.329 nan 8.250 nan 0.000 0.442 232 A N 0.639 123.526 122.820 0.112 0.000 1.940 232 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 232 A C 1.979 179.602 177.584 0.067 0.000 1.176 232 A CA 1.925 54.019 52.037 0.095 0.000 0.631 232 A CB -0.505 18.567 19.000 0.119 0.000 0.814 232 A HN 0.252 nan 8.150 nan 0.000 0.446 233 K N 0.182 120.624 120.400 0.069 0.000 2.026 233 K HA -0.105 4.214 4.320 -0.002 0.000 0.208 233 K C 1.882 178.511 176.600 0.048 0.000 1.048 233 K CA 1.773 58.088 56.287 0.047 0.000 0.929 233 K CB -0.369 32.160 32.500 0.050 0.000 0.713 233 K HN 0.684 nan 8.250 nan 0.000 0.439 234 E N -0.200 120.033 120.200 0.056 0.000 2.070 234 E HA -0.174 4.175 4.350 -0.002 0.000 0.197 234 E C 1.492 178.128 176.600 0.059 0.000 1.004 234 E CA 1.745 58.177 56.400 0.054 0.000 0.805 234 E CB -0.132 29.600 29.700 0.054 0.000 0.744 234 E HN 0.270 nan 8.360 nan 0.000 0.451 235 V N -3.259 116.695 119.914 0.067 0.000 3.646 235 V HA 0.394 4.513 4.120 -0.002 0.000 0.277 235 V C 1.099 177.234 176.094 0.068 0.000 1.274 235 V CA 0.657 63.004 62.300 0.078 0.000 1.164 235 V CB 0.120 31.999 31.823 0.094 0.000 0.926 235 V HN 0.347 nan 8.190 nan 0.000 0.442 236 G N -0.719 108.111 108.800 0.051 0.000 2.485 236 G HA2 0.078 4.037 3.960 -0.002 0.000 0.181 236 G HA3 0.078 4.037 3.960 -0.002 0.000 0.181 236 G C 0.410 175.325 174.900 0.025 0.000 0.999 236 G CA -0.055 45.069 45.100 0.040 0.000 0.721 236 G HN 1.377 nan 8.290 nan 0.000 0.486 237 A N 1.199 124.030 122.820 0.019 0.000 2.488 237 A HA 0.579 4.898 4.320 -0.002 0.000 0.249 237 A C 1.567 179.147 177.584 -0.006 0.000 1.083 237 A CA 1.584 53.620 52.037 -0.001 0.000 0.768 237 A CB 0.284 19.274 19.000 -0.018 0.000 1.017 237 A HN 1.297 nan 8.150 nan 0.000 0.496 238 T N -0.211 114.336 114.554 -0.013 0.000 3.044 238 T HA 0.296 4.645 4.350 -0.002 0.000 0.250 238 T C 0.356 175.037 174.700 -0.032 0.000 1.081 238 T CA 0.762 62.855 62.100 -0.011 0.000 1.040 238 T CB -0.078 68.790 68.868 -0.000 0.000 0.962 238 T HN 0.713 nan 8.240 nan 0.000 0.506 239 E N -1.028 119.134 120.200 -0.063 0.000 2.412 239 E HA 0.639 4.988 4.350 -0.002 0.000 0.279 239 E C -1.789 174.690 176.600 -0.202 0.000 0.984 239 E CA -0.919 55.419 56.400 -0.103 0.000 0.788 239 E CB 2.364 32.010 29.700 -0.091 0.000 1.277 239 E HN 0.147 nan 8.360 nan 0.000 0.455 240 C N 1.401 120.508 119.300 -0.322 0.000 2.609 240 C HA 0.698 5.157 4.460 -0.002 0.000 0.313 240 C C -0.893 173.680 174.990 -0.694 0.000 1.175 240 C CA -0.541 58.069 59.018 -0.679 0.000 1.434 240 C CB 1.208 28.251 27.740 -1.163 0.000 2.005 240 C HN 0.444 nan 8.230 nan 0.000 0.471 241 V N 3.614 123.189 119.914 -0.565 0.000 2.656 241 V HA 0.529 4.648 4.120 -0.002 0.000 0.307 241 V C -0.644 175.489 176.094 0.066 0.000 1.051 241 V CA -0.403 61.795 62.300 -0.170 0.000 0.893 241 V CB 2.041 33.799 31.823 -0.108 0.000 0.999 241 V HN 0.820 nan 8.190 nan 0.000 0.426 242 N N 5.683 124.566 118.700 0.305 0.000 2.511 242 N HA 0.426 5.165 4.740 -0.002 0.000 0.249 242 N C -1.938 173.767 175.510 0.325 0.000 0.971 242 N CA -2.239 51.032 53.050 0.369 0.000 0.938 242 N CB 2.365 41.072 38.487 0.367 0.000 1.131 242 N HN 0.168 nan 8.380 nan 0.000 0.505 243 P HA -0.187 nan 4.420 nan 0.000 0.218 243 P C 0.610 178.062 177.300 0.254 0.000 1.150 243 P CA 1.529 64.787 63.100 0.264 0.000 0.841 243 P CB 0.349 32.156 31.700 0.178 0.000 0.784 244 Q N -1.274 118.629 119.800 0.172 0.000 2.369 244 Q HA -0.101 4.238 4.340 -0.002 0.000 0.206 244 Q C 1.081 177.110 176.000 0.049 0.000 0.963 244 Q CA 0.782 56.646 55.803 0.102 0.000 0.894 244 Q CB -0.347 28.433 28.738 0.070 0.000 0.965 244 Q HN 0.320 nan 8.270 nan 0.000 0.475 245 D N -0.673 119.729 120.400 0.003 0.000 2.347 245 D HA -0.027 4.612 4.640 -0.002 0.000 0.213 245 D C -0.409 175.651 176.300 -0.399 0.000 0.985 245 D CA 0.687 54.553 54.000 -0.223 0.000 0.879 245 D CB 0.198 40.773 40.800 -0.376 0.000 0.919 245 D HN 0.180 nan 8.370 nan 0.000 0.526 246 Y N 0.081 120.400 120.300 0.032 0.000 2.387 246 Y HA 0.319 4.869 4.550 -0.001 0.000 0.330 246 Y C 1.510 177.424 175.900 0.023 0.000 1.133 246 Y CA -0.716 57.398 58.100 0.025 0.000 1.152 246 Y CB 1.450 39.924 38.460 0.023 0.000 1.215 246 Y HN -0.397 nan 8.280 nan 0.000 0.466 247 K N 1.006 121.515 120.400 0.181 0.000 2.400 247 K HA 0.047 4.366 4.320 -0.002 0.000 0.194 247 K C -0.176 176.488 176.600 0.106 0.000 1.033 247 K CA 0.345 56.696 56.287 0.106 0.000 1.021 247 K CB 0.256 32.796 32.500 0.067 0.000 0.808 247 K HN 0.555 nan 8.250 nan 0.000 0.505 248 K N 0.626 121.107 120.400 0.135 0.000 2.238 248 K HA 0.420 4.739 4.320 -0.002 0.000 0.239 248 K C -2.930 173.702 176.600 0.052 0.000 0.987 248 K CA -2.407 53.922 56.287 0.070 0.000 0.857 248 K CB 0.655 33.183 32.500 0.046 0.000 1.154 248 K HN -0.360 nan 8.250 nan 0.000 0.439 249 P HA -0.063 nan 4.420 nan 0.000 0.265 249 P C 0.373 177.664 177.300 -0.016 0.000 1.187 249 P CA -0.190 62.921 63.100 0.019 0.000 0.766 249 P CB 0.301 32.004 31.700 0.006 0.000 0.820 250 I N 2.912 123.484 120.570 0.003 0.000 2.361 250 I HA -0.274 3.895 4.170 -0.002 0.000 0.251 250 I C 2.177 178.277 176.117 -0.028 0.000 1.133 250 I CA 1.542 62.814 61.300 -0.046 0.000 1.413 250 I CB -0.645 37.382 38.000 0.044 0.000 1.073 250 I HN 0.401 nan 8.210 nan 0.000 0.424 251 Q N 0.397 120.211 119.800 0.024 0.000 2.096 251 Q HA -0.273 4.066 4.340 -0.002 0.000 0.204 251 Q C 1.837 177.812 176.000 -0.042 0.000 0.982 251 Q CA 2.097 57.905 55.803 0.008 0.000 0.850 251 Q CB -0.946 27.782 28.738 -0.016 0.000 0.901 251 Q HN 0.619 nan 8.270 nan 0.000 0.422 252 E N 0.816 120.983 120.200 -0.055 0.000 2.038 252 E HA -0.141 4.208 4.350 -0.002 0.000 0.195 252 E C 2.332 178.874 176.600 -0.097 0.000 1.000 252 E CA 1.684 58.045 56.400 -0.065 0.000 0.803 252 E CB -0.113 29.555 29.700 -0.052 0.000 0.750 252 E HN 0.215 nan 8.360 nan 0.000 0.448 253 V N 1.638 121.454 119.914 -0.163 0.000 2.282 253 V HA -0.293 3.826 4.120 -0.002 0.000 0.249 253 V C 2.385 178.373 176.094 -0.177 0.000 1.057 253 V CA 1.690 63.841 62.300 -0.249 0.000 1.032 253 V CB -0.632 30.840 31.823 -0.585 0.000 0.645 253 V HN 0.254 nan 8.190 nan 0.000 0.447 254 L N -0.342 120.796 121.223 -0.143 0.000 2.046 254 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 254 L C 2.678 179.511 176.870 -0.062 0.000 1.077 254 L CA 2.010 56.797 54.840 -0.089 0.000 0.747 254 L CB -1.028 41.010 42.059 -0.036 0.000 0.896 254 L HN 0.351 nan 8.230 nan 0.000 0.432 255 T N -0.556 113.961 114.554 -0.061 0.000 2.708 255 T HA -0.184 4.165 4.350 -0.002 0.000 0.266 255 T C 1.710 176.377 174.700 -0.054 0.000 1.037 255 T CA 1.584 63.648 62.100 -0.059 0.000 1.146 255 T CB -0.201 68.627 68.868 -0.066 0.000 0.865 255 T HN 0.431 nan 8.240 nan 0.000 0.435 256 E N 1.703 121.869 120.200 -0.058 0.000 2.051 256 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 256 E C 2.299 178.876 176.600 -0.039 0.000 0.991 256 E CA 1.449 57.822 56.400 -0.045 0.000 0.799 256 E CB -0.428 29.247 29.700 -0.042 0.000 0.748 256 E HN 0.652 nan 8.360 nan 0.000 0.449 257 M N 0.579 120.149 119.600 -0.050 0.000 2.374 257 M HA 0.010 4.489 4.480 -0.002 0.000 0.264 257 M C 1.715 178.000 176.300 -0.025 0.000 1.067 257 M CA 1.680 56.959 55.300 -0.036 0.000 1.103 257 M CB -0.134 32.438 32.600 -0.046 0.000 1.402 257 M HN -0.048 nan 8.290 nan 0.000 0.444 258 S N -0.506 115.177 115.700 -0.027 0.000 2.577 258 S HA 0.229 4.698 4.470 -0.002 0.000 0.219 258 S C -0.015 174.577 174.600 -0.013 0.000 0.962 258 S CA -0.196 57.995 58.200 -0.014 0.000 0.921 258 S CB -0.900 62.291 63.200 -0.016 0.000 0.789 258 S HN 0.750 nan 8.310 nan 0.000 0.497 259 N N 1.177 119.866 118.700 -0.019 0.000 2.727 259 N HA -0.123 4.616 4.740 -0.002 0.000 0.251 259 N C 0.634 176.130 175.510 -0.024 0.000 1.040 259 N CA 0.434 53.475 53.050 -0.016 0.000 0.712 259 N CB -1.442 37.043 38.487 -0.004 0.000 0.912 259 N HN 0.826 nan 8.380 nan 0.000 0.545 260 G N -1.982 106.793 108.800 -0.042 0.000 2.229 260 G HA2 0.328 4.287 3.960 -0.002 0.000 0.189 260 G HA3 0.328 4.287 3.960 -0.002 0.000 0.189 260 G C 0.385 175.227 174.900 -0.097 0.000 1.000 260 G CA 0.050 45.112 45.100 -0.064 0.000 0.663 260 G HN 1.469 nan 8.290 nan 0.000 0.493 261 G N -1.681 107.069 108.800 -0.084 0.000 2.453 261 G HA2 0.512 4.471 3.960 -0.002 0.000 0.665 261 G HA3 0.512 4.471 3.960 -0.002 0.000 0.665 261 G C -0.082 174.767 174.900 -0.085 0.000 1.411 261 G CA 0.205 45.240 45.100 -0.108 0.000 0.889 261 G HN 1.879 nan 8.290 nan 0.000 0.651 262 V N -0.771 119.104 119.914 -0.065 0.000 3.083 262 V HA 0.591 4.710 4.120 -0.002 0.000 0.306 262 V C 1.101 177.140 176.094 -0.091 0.000 1.077 262 V CA 0.576 62.857 62.300 -0.030 0.000 1.073 262 V CB 1.563 33.400 31.823 0.023 0.000 1.081 262 V HN 0.733 nan 8.190 nan 0.000 0.474 263 D N 0.740 121.095 120.400 -0.075 0.000 2.183 263 D HA 0.085 4.724 4.640 -0.002 0.000 0.203 263 D C -0.224 175.660 176.300 -0.693 0.000 0.969 263 D CA 1.825 55.633 54.000 -0.319 0.000 0.842 263 D CB 0.149 40.722 40.800 -0.377 0.000 0.957 263 D HN 0.557 nan 8.370 nan 0.000 0.484 264 F N -0.071 119.877 119.950 -0.005 0.000 2.574 264 F HA 0.225 4.752 4.527 -0.001 0.000 0.313 264 F C -0.111 175.590 175.800 -0.165 0.000 1.130 264 F CA -1.037 56.887 58.000 -0.127 0.000 0.936 264 F CB 2.123 41.080 39.000 -0.072 0.000 1.219 264 F HN -0.322 nan 8.300 nan 0.000 0.445 265 S N 1.681 117.274 115.700 -0.178 0.000 2.570 265 S HA 0.886 5.355 4.470 -0.002 0.000 0.286 265 S C -1.488 172.862 174.600 -0.417 0.000 1.099 265 S CA -0.679 57.480 58.200 -0.067 0.000 0.913 265 S CB 1.771 64.994 63.200 0.039 0.000 1.085 265 S HN 0.346 nan 8.310 nan 0.000 0.480 266 F N 0.742 120.818 119.950 0.210 0.000 2.539 266 F HA 0.478 5.005 4.527 -0.001 0.000 0.318 266 F C 0.237 176.143 175.800 0.176 0.000 1.135 266 F CA -0.593 57.504 58.000 0.161 0.000 0.915 266 F CB 2.026 41.105 39.000 0.131 0.000 1.176 266 F HN 0.628 nan 8.300 nan 0.000 0.440 267 E N 3.245 123.584 120.200 0.231 0.000 2.046 267 E HA 0.363 4.712 4.350 -0.002 0.000 0.279 267 E C -0.816 175.900 176.600 0.194 0.000 0.989 267 E CA -0.119 56.374 56.400 0.154 0.000 0.798 267 E CB 1.388 31.117 29.700 0.048 0.000 1.086 267 E HN 0.517 nan 8.360 nan 0.000 0.399 268 V N 6.167 126.219 119.914 0.229 0.000 2.759 268 V HA 0.249 4.368 4.120 -0.002 0.000 0.342 268 V C 0.787 176.983 176.094 0.171 0.000 1.228 268 V CA -0.056 62.354 62.300 0.182 0.000 1.302 268 V CB -0.486 31.435 31.823 0.163 0.000 1.496 268 V HN 0.610 nan 8.190 nan 0.000 0.628 269 I N 0.464 121.133 120.570 0.164 0.000 3.746 269 I HA 0.573 4.742 4.170 -0.002 0.000 0.262 269 I C 1.605 177.813 176.117 0.151 0.000 1.153 269 I CA 0.761 62.158 61.300 0.161 0.000 1.395 269 I CB 0.770 38.870 38.000 0.166 0.000 1.589 269 I HN 0.441 nan 8.210 nan 0.000 0.441 270 G N 2.100 110.965 108.800 0.108 0.000 2.188 270 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.112 270 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.112 270 G C -0.188 174.727 174.900 0.025 0.000 1.048 270 G CA -0.692 44.443 45.100 0.058 0.000 0.720 270 G HN 0.154 nan 8.290 nan 0.000 0.487 271 R N -0.130 120.394 120.500 0.040 0.000 2.494 271 R HA 0.631 4.970 4.340 -0.002 0.000 0.305 271 R C 1.714 178.026 176.300 0.021 0.000 0.959 271 R CA -0.896 55.222 56.100 0.029 0.000 0.864 271 R CB 1.228 31.558 30.300 0.051 0.000 1.159 271 R HN 0.104 nan 8.270 nan 0.000 0.446 272 L N 2.108 123.339 121.223 0.013 0.000 2.013 272 L HA -0.305 4.034 4.340 -0.002 0.000 0.212 272 L C 2.106 178.994 176.870 0.029 0.000 1.073 272 L CA 1.697 56.550 54.840 0.022 0.000 0.753 272 L CB -0.477 41.592 42.059 0.016 0.000 0.890 272 L HN 0.798 nan 8.230 nan 0.000 0.432 273 D N -0.255 120.159 120.400 0.022 0.000 2.117 273 D HA -0.208 4.431 4.640 -0.002 0.000 0.197 273 D C 1.812 178.105 176.300 -0.012 0.000 0.987 273 D CA 2.169 56.176 54.000 0.013 0.000 0.829 273 D CB -0.641 40.172 40.800 0.022 0.000 0.961 273 D HN 0.424 nan 8.370 nan 0.000 0.460 274 T N -1.636 112.909 114.554 -0.014 0.000 3.035 274 T HA 0.015 4.364 4.350 -0.002 0.000 0.268 274 T C 2.250 176.829 174.700 -0.202 0.000 1.109 274 T CA 0.540 62.576 62.100 -0.107 0.000 1.119 274 T CB -0.273 68.593 68.868 -0.004 0.000 0.900 274 T HN 0.089 nan 8.240 nan 0.000 0.503 275 M N 0.879 120.450 119.600 -0.048 0.000 2.077 275 M HA -0.047 4.432 4.480 -0.002 0.000 0.261 275 M C 2.479 178.812 176.300 0.055 0.000 1.070 275 M CA 1.399 56.734 55.300 0.059 0.000 1.125 275 M CB -0.563 32.132 32.600 0.157 0.000 1.339 275 M HN 0.129 nan 8.290 nan 0.000 0.409 276 V N -0.056 119.874 119.914 0.027 0.000 2.255 276 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 276 V C 2.325 178.295 176.094 -0.205 0.000 1.051 276 V CA 2.400 64.642 62.300 -0.096 0.000 1.018 276 V CB -1.288 30.505 31.823 -0.049 0.000 0.641 276 V HN 0.519 nan 8.190 nan 0.000 0.445 277 T N 0.414 114.854 114.554 -0.190 0.000 2.684 277 T HA -0.218 4.131 4.350 -0.002 0.000 0.267 277 T C 2.041 176.541 174.700 -0.333 0.000 1.036 277 T CA 1.871 63.846 62.100 -0.209 0.000 1.148 277 T CB -0.497 68.280 68.868 -0.153 0.000 0.863 277 T HN 0.595 nan 8.240 nan 0.000 0.436 278 A N 1.003 123.483 122.820 -0.566 0.000 1.933 278 A HA 0.045 4.364 4.320 -0.002 0.000 0.218 278 A C 2.300 179.699 177.584 -0.308 0.000 1.175 278 A CA 1.020 52.694 52.037 -0.605 0.000 0.628 278 A CB -0.802 17.797 19.000 -0.669 0.000 0.814 278 A HN 0.488 nan 8.150 nan 0.000 0.444 279 L N -0.162 120.844 121.223 -0.361 0.000 2.017 279 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 279 L C 2.595 179.237 176.870 -0.380 0.000 1.073 279 L CA 2.102 56.639 54.840 -0.506 0.000 0.745 279 L CB -0.385 41.104 42.059 -0.951 0.000 0.894 279 L HN 0.405 nan 8.230 nan 0.000 0.432 280 S N -0.464 115.045 115.700 -0.318 0.000 2.399 280 S HA -0.227 4.242 4.470 -0.002 0.000 0.231 280 S C 2.001 176.500 174.600 -0.169 0.000 1.022 280 S CA 1.310 59.371 58.200 -0.232 0.000 0.983 280 S CB -0.823 62.270 63.200 -0.179 0.000 0.803 280 S HN 0.807 nan 8.310 nan 0.000 0.480 281 C N 2.076 121.301 119.300 -0.125 0.000 2.472 281 C HA 0.237 4.696 4.460 -0.002 0.000 0.278 281 C C 1.560 176.499 174.990 -0.085 0.000 1.447 281 C CA -1.130 57.854 59.018 -0.057 0.000 1.773 281 C CB -2.414 25.371 27.740 0.074 0.000 1.793 281 C HN 0.684 nan 8.230 nan 0.000 0.544 282 C N 1.130 120.344 119.300 -0.143 0.000 2.466 282 C HA 0.406 4.865 4.460 -0.002 0.000 0.379 282 C C 0.612 175.462 174.990 -0.234 0.000 1.251 282 C CA -0.681 58.234 59.018 -0.172 0.000 2.263 282 C CB 0.124 27.749 27.740 -0.191 0.000 2.511 282 C HN 0.666 nan 8.230 nan 0.000 0.573 283 Q N 2.267 121.892 119.800 -0.292 0.000 2.398 283 Q HA -0.078 4.261 4.340 -0.002 0.000 0.329 283 Q C 1.542 177.277 176.000 -0.440 0.000 1.079 283 Q CA 1.235 56.775 55.803 -0.439 0.000 1.041 283 Q CB 0.573 28.867 28.738 -0.740 0.000 1.084 283 Q HN 1.041 nan 8.270 nan 0.000 0.386 284 E N 3.269 123.262 120.200 -0.346 0.000 2.209 284 E HA -0.210 4.139 4.350 -0.002 0.000 0.196 284 E C 1.067 177.512 176.600 -0.258 0.000 0.993 284 E CA 1.342 57.582 56.400 -0.267 0.000 0.819 284 E CB -0.033 29.550 29.700 -0.196 0.000 0.745 284 E HN 0.594 nan 8.360 nan 0.000 0.477 285 A N 0.769 123.372 122.820 -0.360 0.000 1.943 285 A HA 0.003 4.322 4.320 -0.002 0.000 0.213 285 A C 1.187 178.695 177.584 -0.126 0.000 1.181 285 A CA 0.834 52.737 52.037 -0.222 0.000 0.653 285 A CB -0.258 18.660 19.000 -0.138 0.000 0.833 285 A HN 0.553 nan 8.150 nan 0.000 0.451 286 Y N -2.578 117.658 120.300 -0.108 0.000 2.779 286 Y HA 0.578 5.127 4.550 -0.002 0.000 0.251 286 Y C 0.512 176.298 175.900 -0.190 0.000 1.145 286 Y CA -1.282 56.743 58.100 -0.125 0.000 1.201 286 Y CB -0.761 37.630 38.460 -0.115 0.000 1.281 286 Y HN 0.107 nan 8.280 nan 0.000 0.563 287 G N 0.866 109.517 108.800 -0.247 0.000 2.507 287 G HA2 0.526 4.485 3.960 -0.002 0.000 0.271 287 G HA3 0.526 4.485 3.960 -0.002 0.000 0.271 287 G C -1.172 173.615 174.900 -0.189 0.000 1.189 287 G CA -0.504 44.450 45.100 -0.244 0.000 0.859 287 G HN 0.103 nan 8.290 nan 0.000 0.542 288 V N 0.145 119.925 119.914 -0.223 0.000 2.604 288 V HA 0.648 4.767 4.120 -0.002 0.000 0.305 288 V C -0.054 175.980 176.094 -0.099 0.000 1.043 288 V CA -0.708 61.537 62.300 -0.091 0.000 0.888 288 V CB 1.856 33.711 31.823 0.054 0.000 0.995 288 V HN 0.768 nan 8.190 nan 0.000 0.429 289 S N 3.260 118.927 115.700 -0.054 0.000 2.561 289 S HA 0.763 5.232 4.470 -0.002 0.000 0.303 289 S C -1.063 173.574 174.600 0.062 0.000 1.110 289 S CA -0.438 57.723 58.200 -0.065 0.000 1.034 289 S CB 1.556 64.698 63.200 -0.097 0.000 1.010 289 S HN 0.481 nan 8.310 nan 0.000 0.482 290 V N 6.352 126.217 119.914 -0.081 0.000 2.384 290 V HA 0.486 4.605 4.120 -0.002 0.000 0.287 290 V C -0.144 176.004 176.094 0.089 0.000 1.020 290 V CA -0.694 61.616 62.300 0.018 0.000 0.850 290 V CB 1.404 33.236 31.823 0.015 0.000 0.987 290 V HN 0.830 nan 8.190 nan 0.000 0.436 291 I N 4.836 125.438 120.570 0.054 0.000 2.379 291 I HA 0.172 4.341 4.170 -0.002 0.000 0.290 291 I C 0.801 176.943 176.117 0.042 0.000 1.063 291 I CA 0.152 61.473 61.300 0.036 0.000 1.351 291 I CB 1.375 39.324 38.000 -0.085 0.000 1.410 291 I HN 0.420 nan 8.210 nan 0.000 0.505 292 V N 5.386 125.356 119.914 0.092 0.000 3.307 292 V HA 0.142 4.261 4.120 -0.002 0.000 0.244 292 V C 1.363 177.504 176.094 0.077 0.000 1.196 292 V CA 0.277 62.630 62.300 0.088 0.000 1.132 292 V CB 0.196 32.093 31.823 0.124 0.000 0.875 292 V HN 0.866 nan 8.190 nan 0.000 0.468 293 G N 0.769 109.621 108.800 0.086 0.000 2.432 293 G HA2 0.342 4.301 3.960 -0.002 0.000 0.239 293 G HA3 0.342 4.301 3.960 -0.002 0.000 0.239 293 G C -0.470 174.456 174.900 0.042 0.000 1.291 293 G CA 0.092 45.246 45.100 0.089 0.000 0.863 293 G HN 0.097 nan 8.290 nan 0.000 0.560 294 V N 5.385 125.332 119.914 0.055 0.000 2.439 294 V HA 0.326 4.445 4.120 -0.002 0.000 0.282 294 V C -1.497 174.518 176.094 -0.131 0.000 1.039 294 V CA -1.146 61.132 62.300 -0.036 0.000 0.913 294 V CB 1.599 33.413 31.823 -0.015 0.000 0.983 294 V HN 0.698 nan 8.190 nan 0.000 0.460 295 P HA 0.412 nan 4.420 nan 0.000 0.281 295 P C -2.884 174.325 177.300 -0.152 0.000 1.264 295 P CA -2.468 60.563 63.100 -0.116 0.000 0.824 295 P CB 0.136 31.789 31.700 -0.079 0.000 1.092 296 P HA 0.049 nan 4.420 nan 0.000 0.264 296 P C -0.275 176.980 177.300 -0.075 0.000 1.193 296 P CA 0.381 63.419 63.100 -0.103 0.000 0.763 296 P CB -0.215 31.448 31.700 -0.060 0.000 0.810 297 D N 2.552 122.913 120.400 -0.066 0.000 2.583 297 D HA -0.064 4.575 4.640 -0.002 0.000 0.232 297 D C 0.213 176.493 176.300 -0.033 0.000 1.128 297 D CA 1.200 55.174 54.000 -0.044 0.000 0.859 297 D CB 0.003 40.786 40.800 -0.028 0.000 1.169 297 D HN 0.299 nan 8.370 nan 0.000 0.481 298 S N 0.379 116.061 115.700 -0.030 0.000 3.270 298 S HA -0.269 4.200 4.470 -0.002 0.000 0.293 298 S C -0.024 174.561 174.600 -0.024 0.000 1.278 298 S CA 0.777 58.962 58.200 -0.024 0.000 1.038 298 S CB -1.175 62.015 63.200 -0.016 0.000 1.218 298 S HN 0.730 nan 8.310 nan 0.000 0.659 299 Q N 0.755 120.538 119.800 -0.029 0.000 2.243 299 Q HA 0.401 4.740 4.340 -0.002 0.000 0.252 299 Q C 0.115 176.100 176.000 -0.025 0.000 0.909 299 Q CA -0.175 55.614 55.803 -0.023 0.000 0.922 299 Q CB 0.768 29.492 28.738 -0.024 0.000 1.215 299 Q HN 0.482 nan 8.270 nan 0.000 0.427 300 N N 1.321 120.011 118.700 -0.016 0.000 2.472 300 N HA 0.441 5.180 4.740 -0.002 0.000 0.289 300 N C -0.914 174.595 175.510 -0.001 0.000 1.156 300 N CA -0.608 52.434 53.050 -0.014 0.000 0.940 300 N CB 0.985 39.467 38.487 -0.009 0.000 1.200 300 N HN 0.279 nan 8.380 nan 0.000 0.511 301 L N -1.488 119.741 121.223 0.009 0.000 2.331 301 L HA 0.738 5.077 4.340 -0.002 0.000 0.268 301 L C -0.140 176.760 176.870 0.049 0.000 1.015 301 L CA -0.559 54.304 54.840 0.038 0.000 0.807 301 L CB 1.223 43.327 42.059 0.074 0.000 1.293 301 L HN 0.237 nan 8.230 nan 0.000 0.451 302 S N 1.100 116.832 115.700 0.054 0.000 2.561 302 S HA 0.902 5.371 4.470 -0.002 0.000 0.303 302 S C -0.654 173.974 174.600 0.046 0.000 1.110 302 S CA -0.567 57.659 58.200 0.043 0.000 1.034 302 S CB 1.271 64.484 63.200 0.021 0.000 1.010 302 S HN 0.760 nan 8.310 nan 0.000 0.482 303 M N 1.974 121.602 119.600 0.046 0.000 2.682 303 M HA 0.592 5.071 4.480 -0.002 0.000 0.272 303 M C -1.301 174.994 176.300 -0.008 0.000 1.232 303 M CA -0.777 54.526 55.300 0.005 0.000 0.849 303 M CB 0.960 33.562 32.600 0.005 0.000 1.695 303 M HN 0.292 nan 8.290 nan 0.000 0.481 304 N N 1.410 120.081 118.700 -0.049 0.000 2.414 304 N HA 0.456 5.195 4.740 -0.002 0.000 0.256 304 N C -2.109 173.368 175.510 -0.054 0.000 1.029 304 N CA -1.846 51.177 53.050 -0.046 0.000 0.948 304 N CB 1.402 39.855 38.487 -0.057 0.000 1.102 304 N HN 0.495 nan 8.380 nan 0.000 0.496 305 P HA -0.093 nan 4.420 nan 0.000 0.221 305 P C 1.529 178.804 177.300 -0.041 0.000 1.145 305 P CA 0.914 64.003 63.100 -0.018 0.000 0.795 305 P CB 0.244 31.944 31.700 0.001 0.000 0.775 306 M N -1.333 118.237 119.600 -0.050 0.000 2.358 306 M HA -0.069 4.410 4.480 -0.002 0.000 0.264 306 M C 1.956 178.204 176.300 -0.087 0.000 1.064 306 M CA 1.136 56.400 55.300 -0.059 0.000 1.093 306 M CB -1.357 31.209 32.600 -0.056 0.000 1.401 306 M HN 0.051 nan 8.290 nan 0.000 0.440 307 L N -0.755 120.397 121.223 -0.118 0.000 2.201 307 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 307 L C 2.157 178.930 176.870 -0.163 0.000 1.105 307 L CA 0.772 55.511 54.840 -0.169 0.000 0.775 307 L CB -0.364 41.547 42.059 -0.246 0.000 0.913 307 L HN 0.286 nan 8.230 nan 0.000 0.440 308 L N -1.615 119.538 121.223 -0.117 0.000 2.168 308 L HA -0.121 4.218 4.340 -0.002 0.000 0.203 308 L C 2.361 179.199 176.870 -0.054 0.000 1.078 308 L CA 0.236 55.030 54.840 -0.076 0.000 0.780 308 L CB -0.346 41.706 42.059 -0.011 0.000 0.939 308 L HN 0.120 nan 8.230 nan 0.000 0.451 309 L N 0.442 121.637 121.223 -0.046 0.000 2.089 309 L HA -0.263 4.076 4.340 -0.002 0.000 0.213 309 L C 2.698 179.542 176.870 -0.043 0.000 1.079 309 L CA 2.086 56.905 54.840 -0.036 0.000 0.758 309 L CB -0.405 41.635 42.059 -0.031 0.000 0.891 309 L HN 0.368 nan 8.230 nan 0.000 0.433 310 S N -1.731 113.932 115.700 -0.063 0.000 2.547 310 S HA 0.184 4.653 4.470 -0.002 0.000 0.235 310 S C 1.516 176.076 174.600 -0.066 0.000 0.980 310 S CA 0.538 58.698 58.200 -0.067 0.000 0.941 310 S CB -0.023 63.122 63.200 -0.091 0.000 0.763 310 S HN 0.674 nan 8.310 nan 0.000 0.532 311 G N 0.646 109.410 108.800 -0.061 0.000 2.367 311 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.181 311 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.181 311 G C 0.159 175.022 174.900 -0.061 0.000 1.000 311 G CA -0.601 44.470 45.100 -0.047 0.000 0.693 311 G HN 0.447 nan 8.290 nan 0.000 0.480 312 R N 0.640 121.079 120.500 -0.102 0.000 2.811 312 R HA 0.454 4.793 4.340 -0.002 0.000 0.265 312 R C -0.328 175.940 176.300 -0.053 0.000 1.026 312 R CA 1.056 57.085 56.100 -0.117 0.000 1.142 312 R CB 0.212 30.401 30.300 -0.185 0.000 1.027 312 R HN 0.160 nan 8.270 nan 0.000 0.465 313 T N 1.215 115.747 114.554 -0.036 0.000 2.824 313 T HA 0.261 4.610 4.350 -0.002 0.000 0.282 313 T C -1.431 173.337 174.700 0.113 0.000 0.993 313 T CA -0.516 61.608 62.100 0.040 0.000 0.967 313 T CB 0.987 69.878 68.868 0.038 0.000 0.960 313 T HN 0.389 nan 8.240 nan 0.000 0.441 314 W N 5.605 126.870 121.300 -0.058 0.000 2.683 314 W HA 0.607 5.266 4.660 -0.002 0.000 0.329 314 W C -0.691 175.795 176.519 -0.055 0.000 1.037 314 W CA -1.537 55.768 57.345 -0.066 0.000 1.232 314 W CB 1.049 30.470 29.460 -0.066 0.000 1.390 314 W HN 0.704 nan 8.180 nan 0.000 0.465 315 K N 3.646 124.122 120.400 0.126 0.000 2.522 315 K HA 0.923 5.242 4.320 -0.002 0.000 0.275 315 K C -0.672 175.862 176.600 -0.111 0.000 1.006 315 K CA -0.964 55.292 56.287 -0.051 0.000 0.890 315 K CB 1.826 34.325 32.500 -0.002 0.000 1.475 315 K HN 0.506 nan 8.250 nan 0.000 0.441 316 G N -0.529 108.189 108.800 -0.136 0.000 2.733 316 G HA2 0.824 4.783 3.960 -0.002 0.000 0.288 316 G HA3 0.824 4.783 3.960 -0.002 0.000 0.288 316 G C -1.677 173.165 174.900 -0.098 0.000 1.373 316 G CA -0.666 44.359 45.100 -0.125 0.000 0.895 316 G HN 0.817 nan 8.290 nan 0.000 0.479 317 A N -0.508 122.264 122.820 -0.081 0.000 2.605 317 A HA 0.630 4.949 4.320 -0.002 0.000 0.294 317 A C -1.549 176.013 177.584 -0.037 0.000 1.062 317 A CA -0.526 51.467 52.037 -0.073 0.000 0.682 317 A CB 1.256 20.225 19.000 -0.052 0.000 1.278 317 A HN 0.627 nan 8.150 nan 0.000 0.410 318 I N 1.403 121.961 120.570 -0.020 0.000 2.392 318 I HA 0.403 4.572 4.170 -0.002 0.000 0.295 318 I C 0.511 176.790 176.117 0.270 0.000 0.985 318 I CA -0.272 61.093 61.300 0.108 0.000 1.221 318 I CB 0.659 38.684 38.000 0.041 0.000 1.366 318 I HN 0.909 nan 8.210 nan 0.000 0.467 319 F N 6.031 126.088 119.950 0.178 0.000 2.943 319 F HA -0.240 4.286 4.527 -0.001 0.000 0.258 319 F C 1.301 177.175 175.800 0.123 0.000 0.995 319 F CA 0.889 58.994 58.000 0.175 0.000 0.896 319 F CB -1.090 37.908 39.000 -0.003 0.000 0.821 319 F HN 0.906 nan 8.300 nan 0.000 0.828 320 G N 0.464 109.221 108.800 -0.071 0.000 2.233 320 G HA2 0.051 4.010 3.960 -0.002 0.000 0.270 320 G HA3 0.051 4.010 3.960 -0.002 0.000 0.270 320 G C 2.253 176.882 174.900 -0.453 0.000 1.011 320 G CA 1.240 46.162 45.100 -0.297 0.000 0.762 320 G HN 2.408 nan 8.290 nan 0.000 0.511 321 G N -1.835 106.837 108.800 -0.214 0.000 2.257 321 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.267 321 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.267 321 G C 0.492 175.305 174.900 -0.145 0.000 0.984 321 G CA 0.586 45.577 45.100 -0.183 0.000 0.626 321 G HN 1.232 nan 8.290 nan 0.000 0.540 322 F N 1.742 121.683 119.950 -0.015 0.000 2.578 322 F HA 0.341 4.868 4.527 -0.001 0.000 0.381 322 F C 1.324 177.229 175.800 0.175 0.000 1.069 322 F CA 0.077 58.102 58.000 0.042 0.000 1.231 322 F CB 0.560 39.508 39.000 -0.085 0.000 1.086 322 F HN -0.041 nan 8.300 nan 0.000 0.564 323 K N 2.569 123.170 120.400 0.336 0.000 2.378 323 K HA 0.038 4.357 4.320 -0.002 0.000 0.288 323 K C 1.273 178.014 176.600 0.236 0.000 1.057 323 K CA 0.132 56.548 56.287 0.216 0.000 0.971 323 K CB 0.629 33.224 32.500 0.160 0.000 0.975 323 K HN 0.823 nan 8.250 nan 0.000 0.475 324 S N 3.712 119.519 115.700 0.178 0.000 2.365 324 S HA -0.289 4.180 4.470 -0.002 0.000 0.221 324 S C 1.872 176.508 174.600 0.060 0.000 1.037 324 S CA 1.310 59.573 58.200 0.105 0.000 1.060 324 S CB -0.159 62.943 63.200 -0.164 0.000 0.974 324 S HN 0.659 nan 8.310 nan 0.000 0.427 325 K N 0.926 121.337 120.400 0.017 0.000 2.147 325 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 325 K C 1.573 178.194 176.600 0.034 0.000 1.049 325 K CA 1.596 57.891 56.287 0.012 0.000 0.936 325 K CB -0.193 32.306 32.500 -0.002 0.000 0.722 325 K HN 0.396 nan 8.250 nan 0.000 0.446 326 D N -0.601 119.832 120.400 0.055 0.000 2.162 326 D HA -0.047 4.592 4.640 -0.002 0.000 0.203 326 D C 1.704 178.037 176.300 0.055 0.000 0.967 326 D CA 1.021 55.054 54.000 0.056 0.000 0.840 326 D CB 0.136 40.980 40.800 0.074 0.000 0.972 326 D HN 0.113 nan 8.370 nan 0.000 0.482 327 S N -0.035 115.704 115.700 0.065 0.000 2.439 327 S HA -0.008 4.461 4.470 -0.002 0.000 0.224 327 S C 2.336 176.896 174.600 -0.067 0.000 1.029 327 S CA -0.015 58.168 58.200 -0.029 0.000 0.946 327 S CB 0.061 63.168 63.200 -0.155 0.000 0.797 327 S HN 0.029 nan 8.310 nan 0.000 0.504 328 V N 3.461 123.387 119.914 0.019 0.000 2.231 328 V HA -0.171 3.948 4.120 -0.002 0.000 0.250 328 V C -0.638 175.469 176.094 0.023 0.000 1.058 328 V CA 2.126 64.451 62.300 0.042 0.000 1.022 328 V CB -1.760 30.105 31.823 0.069 0.000 0.640 328 V HN 0.341 nan 8.190 nan 0.000 0.445 329 P HA -0.151 nan 4.420 nan 0.000 0.216 329 P C 1.485 178.799 177.300 0.024 0.000 1.150 329 P CA 1.509 64.622 63.100 0.021 0.000 0.837 329 P CB -0.078 31.633 31.700 0.017 0.000 0.786 330 K N -0.546 119.865 120.400 0.019 0.000 2.057 330 K HA -0.035 4.284 4.320 -0.002 0.000 0.206 330 K C 2.167 178.800 176.600 0.055 0.000 1.050 330 K CA 1.013 57.319 56.287 0.031 0.000 0.935 330 K CB -0.752 31.769 32.500 0.034 0.000 0.715 330 K HN 0.123 nan 8.250 nan 0.000 0.439 331 L N 0.674 121.923 121.223 0.044 0.000 2.083 331 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 331 L C 2.307 179.309 176.870 0.220 0.000 1.083 331 L CA 0.883 55.825 54.840 0.170 0.000 0.752 331 L CB -0.424 41.653 42.059 0.030 0.000 0.899 331 L HN 0.003 nan 8.230 nan 0.000 0.433 332 V N -0.118 119.863 119.914 0.112 0.000 2.307 332 V HA -0.284 3.835 4.120 -0.002 0.000 0.245 332 V C 2.756 178.890 176.094 0.065 0.000 1.045 332 V CA 1.775 64.134 62.300 0.098 0.000 1.024 332 V CB -0.934 30.923 31.823 0.058 0.000 0.651 332 V HN 0.480 nan 8.190 nan 0.000 0.449 333 A N 0.031 122.871 122.820 0.033 0.000 1.892 333 A HA -0.298 4.021 4.320 -0.002 0.000 0.218 333 A C 1.991 179.540 177.584 -0.058 0.000 1.188 333 A CA 2.228 54.259 52.037 -0.010 0.000 0.631 333 A CB -0.730 18.269 19.000 -0.001 0.000 0.822 333 A HN 0.558 nan 8.150 nan 0.000 0.447 334 D N -1.325 119.051 120.400 -0.039 0.000 2.178 334 D HA -0.127 4.512 4.640 -0.002 0.000 0.201 334 D C 1.566 177.596 176.300 -0.450 0.000 0.980 334 D CA 1.181 55.099 54.000 -0.137 0.000 0.842 334 D CB -0.389 40.438 40.800 0.044 0.000 0.948 334 D HN 0.508 nan 8.370 nan 0.000 0.472 335 F N 1.325 120.827 119.950 -0.746 0.000 2.146 335 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 335 F C 2.113 177.629 175.800 -0.473 0.000 1.096 335 F CA 1.005 58.421 58.000 -0.973 0.000 1.275 335 F CB -0.150 38.444 39.000 -0.677 0.000 1.008 335 F HN -0.206 nan 8.300 nan 0.000 0.480 336 M N 0.683 120.079 119.600 -0.339 0.000 2.108 336 M HA -0.141 4.338 4.480 -0.002 0.000 0.261 336 M C 2.241 178.320 176.300 -0.367 0.000 1.066 336 M CA 1.644 56.743 55.300 -0.334 0.000 1.107 336 M CB -2.122 30.399 32.600 -0.133 0.000 1.356 336 M HN 0.302 nan 8.290 nan 0.000 0.406 337 A N -0.492 122.146 122.820 -0.304 0.000 2.276 337 A HA 0.037 4.356 4.320 -0.002 0.000 0.212 337 A C 0.881 178.298 177.584 -0.278 0.000 1.230 337 A CA 0.117 52.012 52.037 -0.236 0.000 0.844 337 A CB -0.537 18.373 19.000 -0.150 0.000 0.860 337 A HN 0.557 nan 8.150 nan 0.000 0.486 338 K N -1.177 118.959 120.400 -0.441 0.000 3.160 338 K HA -0.183 4.136 4.320 -0.002 0.000 0.280 338 K C 0.445 176.879 176.600 -0.276 0.000 1.154 338 K CA 0.892 56.937 56.287 -0.403 0.000 0.822 338 K CB -0.928 31.408 32.500 -0.275 0.000 1.239 338 K HN 0.410 nan 8.250 nan 0.000 0.489 339 K N -0.045 120.180 120.400 -0.293 0.000 2.217 339 K HA -0.019 4.300 4.320 -0.002 0.000 0.202 339 K C 1.005 177.631 176.600 0.042 0.000 1.051 339 K CA 1.289 57.520 56.287 -0.094 0.000 0.952 339 K CB -0.088 32.401 32.500 -0.018 0.000 0.736 339 K HN 0.406 nan 8.250 nan 0.000 0.453 340 F N -2.156 117.770 119.950 -0.040 0.000 2.685 340 F HA 0.708 5.234 4.527 -0.002 0.000 0.315 340 F C -1.308 174.479 175.800 -0.021 0.000 1.126 340 F CA -2.053 55.925 58.000 -0.036 0.000 0.950 340 F CB 0.922 39.835 39.000 -0.145 0.000 1.360 340 F HN -0.217 nan 8.300 nan 0.000 0.469 341 A N 1.305 124.295 122.820 0.283 0.000 2.365 341 A HA 0.787 5.106 4.320 -0.002 0.000 0.318 341 A C -0.695 176.995 177.584 0.176 0.000 1.091 341 A CA -0.678 51.492 52.037 0.222 0.000 0.763 341 A CB 1.427 20.512 19.000 0.141 0.000 1.248 341 A HN 0.992 nan 8.150 nan 0.000 0.442 342 L N 0.199 121.519 121.223 0.163 0.000 2.609 342 L HA 0.091 4.430 4.340 -0.002 0.000 0.230 342 L C 1.121 178.010 176.870 0.032 0.000 1.064 342 L CA 0.147 54.977 54.840 -0.017 0.000 0.873 342 L CB -0.062 41.830 42.059 -0.278 0.000 1.139 342 L HN 0.711 nan 8.230 nan 0.000 0.490 343 D N 1.181 121.626 120.400 0.075 0.000 2.149 343 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 343 D C -0.713 175.615 176.300 0.047 0.000 1.001 343 D CA 1.530 55.563 54.000 0.055 0.000 0.849 343 D CB -1.284 39.552 40.800 0.059 0.000 0.939 343 D HN 0.244 nan 8.370 nan 0.000 0.449 344 P HA -0.063 nan 4.420 nan 0.000 0.221 344 P C 1.263 178.602 177.300 0.064 0.000 1.145 344 P CA 0.794 63.932 63.100 0.064 0.000 0.795 344 P CB -0.042 31.707 31.700 0.082 0.000 0.775 345 L N -1.999 119.266 121.223 0.070 0.000 2.592 345 L HA 0.156 4.495 4.340 -0.002 0.000 0.227 345 L C 0.866 177.766 176.870 0.051 0.000 1.127 345 L CA 0.021 54.904 54.840 0.071 0.000 0.884 345 L CB -0.297 41.815 42.059 0.088 0.000 1.065 345 L HN -0.086 nan 8.230 nan 0.000 0.457 346 I N 0.749 121.339 120.570 0.034 0.000 2.306 346 I HA 0.077 4.246 4.170 -0.002 0.000 0.288 346 I C 1.115 177.230 176.117 -0.004 0.000 1.036 346 I CA -0.025 61.288 61.300 0.022 0.000 1.221 346 I CB 1.476 39.482 38.000 0.010 0.000 1.385 346 I HN 0.059 nan 8.210 nan 0.000 0.472 347 T N 0.212 114.771 114.554 0.009 0.000 2.971 347 T HA 0.235 4.584 4.350 -0.002 0.000 0.252 347 T C 0.301 174.740 174.700 -0.435 0.000 1.022 347 T CA 0.159 62.181 62.100 -0.131 0.000 0.980 347 T CB 0.023 68.869 68.868 -0.037 0.000 1.044 347 T HN 0.495 nan 8.240 nan 0.000 0.501 348 H N -0.208 118.853 119.070 -0.015 0.000 2.954 348 H HA 0.701 5.255 4.556 -0.002 0.000 0.361 348 H C -1.518 173.795 175.328 -0.025 0.000 1.122 348 H CA -0.729 55.306 56.048 -0.022 0.000 1.217 348 H CB 2.214 31.956 29.762 -0.032 0.000 1.776 348 H HN 0.036 nan 8.280 nan 0.000 0.533 349 V N 4.581 124.542 119.914 0.078 0.000 2.540 349 V HA 0.498 4.617 4.120 -0.002 0.000 0.302 349 V C -0.580 175.530 176.094 0.027 0.000 1.035 349 V CA -0.587 61.734 62.300 0.035 0.000 0.873 349 V CB 1.662 33.493 31.823 0.014 0.000 0.992 349 V HN 0.537 nan 8.190 nan 0.000 0.428 350 L N 5.659 126.881 121.223 -0.000 0.000 2.424 350 L HA 0.594 4.933 4.340 -0.002 0.000 0.258 350 L C -2.632 174.207 176.870 -0.052 0.000 0.995 350 L CA -1.883 52.942 54.840 -0.025 0.000 0.821 350 L CB 3.593 45.625 42.059 -0.045 0.000 1.383 350 L HN 0.400 nan 8.230 nan 0.000 0.410 351 P HA 0.001 nan 4.420 nan 0.000 0.271 351 P C 0.591 177.818 177.300 -0.122 0.000 1.218 351 P CA -0.219 62.840 63.100 -0.069 0.000 0.780 351 P CB 0.720 32.394 31.700 -0.044 0.000 0.901 352 F N 3.043 122.764 119.950 -0.382 0.000 2.147 352 F HA -0.247 4.278 4.527 -0.002 0.000 0.301 352 F C 1.563 177.166 175.800 -0.327 0.000 1.084 352 F CA 1.998 59.688 58.000 -0.518 0.000 1.268 352 F CB -0.660 37.767 39.000 -0.955 0.000 1.009 352 F HN 0.268 nan 8.300 nan 0.000 0.486 353 E N 0.193 120.141 120.200 -0.420 0.000 2.268 353 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 353 E C 1.345 177.740 176.600 -0.342 0.000 0.995 353 E CA 1.072 57.215 56.400 -0.428 0.000 0.836 353 E CB -0.346 29.239 29.700 -0.191 0.000 0.763 353 E HN 0.391 nan 8.360 nan 0.000 0.491 354 K N 0.525 120.766 120.400 -0.265 0.000 2.596 354 K HA 0.195 4.514 4.320 -0.002 0.000 0.211 354 K C 1.314 177.794 176.600 -0.200 0.000 1.046 354 K CA -0.158 56.017 56.287 -0.186 0.000 1.202 354 K CB 0.002 32.431 32.500 -0.118 0.000 0.925 354 K HN 0.158 nan 8.250 nan 0.000 0.486 355 I N 1.109 121.487 120.570 -0.320 0.000 2.151 355 I HA -0.401 3.768 4.170 -0.002 0.000 0.243 355 I C 1.477 177.554 176.117 -0.066 0.000 1.080 355 I CA 1.582 62.697 61.300 -0.308 0.000 1.339 355 I CB 0.102 37.729 38.000 -0.621 0.000 1.039 355 I HN 0.354 nan 8.210 nan 0.000 0.409 356 N N 0.765 119.427 118.700 -0.064 0.000 2.149 356 N HA -0.212 4.527 4.740 -0.002 0.000 0.188 356 N C 1.681 177.236 175.510 0.075 0.000 1.019 356 N CA 1.470 54.552 53.050 0.053 0.000 0.857 356 N CB -0.288 38.205 38.487 0.010 0.000 0.997 356 N HN 0.470 nan 8.380 nan 0.000 0.426 357 E N 0.179 120.379 120.200 -0.000 0.000 2.072 357 E HA -0.018 4.331 4.350 -0.002 0.000 0.191 357 E C 2.088 178.668 176.600 -0.035 0.000 0.985 357 E CA 0.979 57.367 56.400 -0.020 0.000 0.801 357 E CB -0.806 28.866 29.700 -0.047 0.000 0.750 357 E HN 0.385 nan 8.360 nan 0.000 0.452 358 G N -0.211 108.561 108.800 -0.047 0.000 2.442 358 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.219 358 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.219 358 G C 1.221 176.039 174.900 -0.138 0.000 1.141 358 G CA 0.557 45.584 45.100 -0.120 0.000 0.763 358 G HN 0.170 nan 8.290 nan 0.000 0.554 359 F N 1.385 121.288 119.950 -0.078 0.000 2.206 359 F HA 0.052 4.578 4.527 -0.002 0.000 0.298 359 F C 2.383 178.169 175.800 -0.023 0.000 1.090 359 F CA 1.180 59.171 58.000 -0.015 0.000 1.323 359 F CB -0.043 39.005 39.000 0.080 0.000 1.028 359 F HN 0.061 nan 8.300 nan 0.000 0.492 360 D N 0.184 120.659 120.400 0.124 0.000 2.144 360 D HA -0.123 4.516 4.640 -0.002 0.000 0.200 360 D C 2.448 178.732 176.300 -0.027 0.000 0.978 360 D CA 1.061 55.087 54.000 0.043 0.000 0.833 360 D CB -0.512 40.298 40.800 0.017 0.000 0.961 360 D HN 0.233 nan 8.370 nan 0.000 0.470 361 L N 0.149 121.314 121.223 -0.096 0.000 2.046 361 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 361 L C 2.404 179.191 176.870 -0.138 0.000 1.077 361 L CA 0.497 55.227 54.840 -0.183 0.000 0.747 361 L CB -0.411 41.416 42.059 -0.387 0.000 0.896 361 L HN 0.067 nan 8.230 nan 0.000 0.432 362 L N 0.166 121.309 121.223 -0.133 0.000 1.970 362 L HA -0.216 4.123 4.340 -0.002 0.000 0.212 362 L C 2.736 179.585 176.870 -0.035 0.000 1.071 362 L CA 1.803 56.581 54.840 -0.103 0.000 0.751 362 L CB -0.494 41.465 42.059 -0.167 0.000 0.889 362 L HN 0.066 nan 8.230 nan 0.000 0.432 363 R N -0.494 120.009 120.500 0.005 0.000 2.127 363 R HA -0.136 4.203 4.340 -0.002 0.000 0.238 363 R C 2.285 178.594 176.300 0.016 0.000 1.134 363 R CA 1.458 57.578 56.100 0.033 0.000 0.975 363 R CB -0.617 29.723 30.300 0.065 0.000 0.865 363 R HN 0.689 nan 8.270 nan 0.000 0.447 364 S N -1.039 114.659 115.700 -0.003 0.000 2.527 364 S HA 0.084 4.553 4.470 -0.002 0.000 0.222 364 S C 1.472 176.066 174.600 -0.009 0.000 0.985 364 S CA 0.486 58.682 58.200 -0.007 0.000 0.921 364 S CB 0.573 63.762 63.200 -0.017 0.000 0.772 364 S HN 0.512 nan 8.310 nan 0.000 0.529 365 G N 0.935 109.728 108.800 -0.011 0.000 2.157 365 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.248 365 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.248 365 G C 0.483 175.379 174.900 -0.007 0.000 0.979 365 G CA 0.403 45.499 45.100 -0.007 0.000 0.650 365 G HN 0.582 nan 8.290 nan 0.000 0.529 366 E N 0.183 120.372 120.200 -0.019 0.000 2.230 366 E HA 0.185 4.534 4.350 -0.002 0.000 0.192 366 E C 1.691 178.325 176.600 0.056 0.000 0.987 366 E CA 0.886 57.291 56.400 0.009 0.000 0.841 366 E CB 0.144 29.841 29.700 -0.004 0.000 0.783 366 E HN 0.697 nan 8.360 nan 0.000 0.481 367 S N -0.732 114.965 115.700 -0.006 0.000 2.739 367 S HA 0.387 4.856 4.470 -0.002 0.000 0.306 367 S C 0.572 175.207 174.600 0.059 0.000 1.115 367 S CA -0.912 57.338 58.200 0.084 0.000 0.985 367 S CB 1.431 64.589 63.200 -0.071 0.000 1.133 367 S HN -0.129 nan 8.310 nan 0.000 0.541 368 I N -0.130 120.497 120.570 0.095 0.000 5.146 368 I HA 0.377 4.546 4.170 -0.002 0.000 0.233 368 I C 0.552 176.694 176.117 0.041 0.000 0.965 368 I CA 0.295 61.632 61.300 0.062 0.000 1.750 368 I CB -0.631 37.411 38.000 0.069 0.000 1.492 368 I HN 0.502 nan 8.210 nan 0.000 0.465 369 R N 1.274 121.809 120.500 0.057 0.000 2.387 369 R HA 0.436 4.775 4.340 -0.002 0.000 0.314 369 R C -0.912 175.419 176.300 0.052 0.000 0.958 369 R CA -0.227 55.893 56.100 0.034 0.000 0.846 369 R CB 1.317 31.638 30.300 0.036 0.000 1.147 369 R HN 0.208 nan 8.270 nan 0.000 0.447 370 T N 4.362 118.917 114.554 0.001 0.000 2.767 370 T HA 0.416 4.765 4.350 -0.002 0.000 0.284 370 T C 0.299 174.997 174.700 -0.003 0.000 0.973 370 T CA -0.430 61.677 62.100 0.011 0.000 0.996 370 T CB 0.658 69.479 68.868 -0.079 0.000 0.927 370 T HN 0.189 nan 8.240 nan 0.000 0.456 371 I N 4.849 125.431 120.570 0.020 0.000 2.321 371 I HA 0.325 4.494 4.170 -0.002 0.000 0.291 371 I C 0.101 176.223 176.117 0.008 0.000 0.998 371 I CA -0.781 60.532 61.300 0.021 0.000 1.227 371 I CB 0.916 38.931 38.000 0.025 0.000 1.368 371 I HN 0.479 nan 8.210 nan 0.000 0.466 372 L N 6.560 127.789 121.223 0.010 0.000 2.276 372 L HA 0.375 4.714 4.340 -0.002 0.000 0.286 372 L C 0.557 177.391 176.870 -0.059 0.000 1.061 372 L CA -0.404 54.409 54.840 -0.045 0.000 0.807 372 L CB 1.222 43.245 42.059 -0.060 0.000 1.177 372 L HN 0.645 nan 8.230 nan 0.000 0.429 373 T N -0.713 113.789 114.554 -0.087 0.000 2.859 373 T HA 0.636 4.985 4.350 -0.002 0.000 0.281 373 T C -0.255 174.372 174.700 -0.122 0.000 1.005 373 T CA -0.620 61.472 62.100 -0.013 0.000 1.025 373 T CB 1.302 70.188 68.868 0.030 0.000 0.977 373 T HN 0.080 nan 8.240 nan 0.000 0.458 374 F N 0.000 119.949 119.950 -0.001 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 374 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 374 F CB 0.000 38.904 39.000 -0.160 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574