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 3huj_1_A DATA FIRST_RESID 6 DATA SEQUENCE RLFPLRCLQI SSFANSSWTR TDGLAWLGEL QTHSWSNDSD TVRSLKPWSQ DATA SEQUENCE GTFSDQQWET LQHIFRVYRS SFTRDVKEFA KMLRLSYPLE LQVSAGcEVH DATA SEQUENCE PGNASNNFFH VAFQGKDILS FQGTSWEPTQ EAPLWVNLAI QVLNQDKWTR DATA SEQUENCE ETVQWLLNGT cPQFVSGLLE SGKSELKKQV KPKAWLSRGP SPGPGRLLLV DATA SEQUENCE cHVSGFYPKP VWVKWMRGEQ EQQGTQPGDI LPNADETWYL RATLDVVAGE DATA SEQUENCE AAGLScRVKH SSLEGQDIVL YWHHH 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.077 176.300 -0.372 0.000 0.893 6 R CA 0.000 55.952 56.100 -0.247 0.000 0.921 6 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 7 L N -0.293 120.541 121.223 -0.648 0.000 2.393 7 L HA 0.899 5.240 4.340 0.003 0.000 0.260 7 L C -1.202 175.169 176.870 -0.832 0.000 1.002 7 L CA -1.356 53.144 54.840 -0.567 0.000 0.818 7 L CB 2.709 44.573 42.059 -0.325 0.000 1.369 7 L HN 0.194 nan 8.230 nan 0.000 0.412 8 F N 1.772 121.711 119.950 -0.018 0.000 2.809 8 F HA 0.351 4.882 4.527 0.007 0.000 0.369 8 F C -2.289 173.556 175.800 0.075 0.000 1.225 8 F CA -1.696 56.328 58.000 0.040 0.000 1.201 8 F CB 0.845 39.876 39.000 0.052 0.000 1.527 8 F HN 0.125 nan 8.300 nan 0.000 0.565 9 P HA 0.068 nan 4.420 nan 0.000 0.268 9 P C -0.564 176.917 177.300 0.302 0.000 1.205 9 P CA -0.204 63.039 63.100 0.238 0.000 0.771 9 P CB 1.075 32.903 31.700 0.213 0.000 0.858 10 L N 4.337 125.736 121.223 0.293 0.000 2.265 10 L HA 0.344 4.686 4.340 0.003 0.000 0.288 10 L C -0.010 177.056 176.870 0.327 0.000 1.058 10 L CA 0.107 55.123 54.840 0.293 0.000 0.809 10 L CB 0.155 42.354 42.059 0.234 0.000 1.179 10 L HN 0.238 nan 8.230 nan 0.000 0.429 11 R N 4.604 125.328 120.500 0.374 0.000 2.337 11 R HA 0.447 4.789 4.340 0.003 0.000 0.319 11 R C -1.238 175.257 176.300 0.324 0.000 0.954 11 R CA -0.601 55.743 56.100 0.407 0.000 0.840 11 R CB 0.924 31.466 30.300 0.404 0.000 1.164 11 R HN 0.639 nan 8.270 nan 0.000 0.472 12 C N 4.822 124.235 119.300 0.188 0.000 2.325 12 C HA 0.465 4.927 4.460 0.003 0.000 0.347 12 C C -0.426 174.633 174.990 0.115 0.000 1.263 12 C CA -0.836 58.233 59.018 0.085 0.000 1.806 12 C CB -0.296 27.416 27.740 -0.046 0.000 2.405 12 C HN 0.516 nan 8.230 nan 0.000 0.537 13 L N 3.599 124.913 121.223 0.151 0.000 2.341 13 L HA 0.587 4.929 4.340 0.003 0.000 0.278 13 L C -0.141 176.812 176.870 0.139 0.000 1.005 13 L CA 0.177 55.123 54.840 0.177 0.000 0.818 13 L CB 1.404 43.632 42.059 0.281 0.000 1.259 13 L HN 0.724 nan 8.230 nan 0.000 0.418 14 Q N 3.078 122.949 119.800 0.117 0.000 2.323 14 Q HA 0.668 5.010 4.340 0.003 0.000 0.271 14 Q C -1.726 174.321 176.000 0.078 0.000 1.048 14 Q CA -0.649 55.207 55.803 0.088 0.000 0.792 14 Q CB 2.067 30.851 28.738 0.077 0.000 1.280 14 Q HN 0.551 nan 8.270 nan 0.000 0.441 15 I N 2.277 122.874 120.570 0.046 0.000 2.389 15 I HA 0.358 4.530 4.170 0.003 0.000 0.288 15 I C -0.766 175.367 176.117 0.026 0.000 0.999 15 I CA -0.099 61.240 61.300 0.066 0.000 1.129 15 I CB 2.190 40.230 38.000 0.066 0.000 1.288 15 I HN 0.426 nan 8.210 nan 0.000 0.444 16 S N 3.556 119.327 115.700 0.117 0.000 2.561 16 S HA 0.626 5.097 4.470 0.003 0.000 0.303 16 S C -0.600 174.139 174.600 0.231 0.000 1.110 16 S CA -0.703 57.568 58.200 0.118 0.000 1.034 16 S CB 1.701 65.070 63.200 0.282 0.000 1.010 16 S HN 0.499 nan 8.310 nan 0.000 0.482 17 S N 2.284 117.986 115.700 0.002 0.000 2.519 17 S HA 0.675 5.147 4.470 0.003 0.000 0.309 17 S C -1.384 173.222 174.600 0.010 0.000 1.100 17 S CA -0.540 57.754 58.200 0.157 0.000 1.059 17 S CB 0.300 63.614 63.200 0.190 0.000 1.008 17 S HN 0.526 nan 8.310 nan 0.000 0.478 18 F N 1.861 121.999 119.950 0.313 0.000 2.434 18 F HA 0.512 5.040 4.527 0.003 0.000 0.355 18 F C 0.870 176.916 175.800 0.411 0.000 1.115 18 F CA -0.949 57.287 58.000 0.393 0.000 1.010 18 F CB 0.992 40.275 39.000 0.472 0.000 1.234 18 F HN 0.697 nan 8.300 nan 0.000 0.439 19 A N 3.095 126.182 122.820 0.446 0.000 1.878 19 A HA 0.111 4.433 4.320 0.003 0.000 0.213 19 A C 0.604 178.271 177.584 0.139 0.000 1.192 19 A CA 1.359 53.529 52.037 0.223 0.000 0.619 19 A CB -0.369 18.620 19.000 -0.018 0.000 0.837 19 A HN 0.782 nan 8.150 nan 0.000 0.446 20 N N -3.592 115.090 118.700 -0.030 0.000 3.204 20 N HA 0.279 5.020 4.740 0.003 0.000 0.285 20 N C 0.194 175.228 175.510 -0.794 0.000 1.536 20 N CA 0.090 52.830 53.050 -0.518 0.000 0.832 20 N CB 0.704 39.054 38.487 -0.228 0.000 1.645 20 N HN -0.148 nan 8.380 nan 0.000 0.586 21 S N -1.328 113.841 115.700 -0.885 0.000 2.537 21 S HA -0.038 4.434 4.470 0.003 0.000 0.240 21 S C 0.293 174.835 174.600 -0.097 0.000 0.981 21 S CA 1.347 59.302 58.200 -0.409 0.000 0.948 21 S CB -0.701 62.386 63.200 -0.189 0.000 0.759 21 S HN 0.522 nan 8.310 nan 0.000 0.531 22 S N -1.513 114.148 115.700 -0.065 0.000 2.604 22 S HA 0.269 4.740 4.470 0.003 0.000 0.235 22 S C -0.516 174.132 174.600 0.079 0.000 1.043 22 S CA -0.623 57.586 58.200 0.015 0.000 0.997 22 S CB 0.306 63.517 63.200 0.019 0.000 0.956 22 S HN 0.662 nan 8.310 nan 0.000 0.535 23 W N 2.916 124.164 121.300 -0.086 0.000 2.554 23 W HA 0.574 5.236 4.660 0.003 0.000 0.324 23 W C -0.442 176.021 176.519 -0.094 0.000 1.018 23 W CA -0.231 57.068 57.345 -0.078 0.000 1.243 23 W CB 1.393 30.813 29.460 -0.067 0.000 1.345 23 W HN 0.043 nan 8.180 nan 0.000 0.441 24 T N 2.975 117.294 114.554 -0.391 0.000 2.816 24 T HA 0.791 5.143 4.350 0.003 0.000 0.299 24 T C -1.119 173.145 174.700 -0.727 0.000 1.230 24 T CA -1.151 60.675 62.100 -0.457 0.000 1.007 24 T CB 2.175 70.675 68.868 -0.615 0.000 1.289 24 T HN 0.657 nan 8.240 nan 0.000 0.508 25 R N 0.114 120.294 120.500 -0.533 0.000 2.668 25 R HA 0.723 5.065 4.340 0.003 0.000 0.272 25 R C -1.752 174.337 176.300 -0.351 0.000 1.019 25 R CA -0.898 54.938 56.100 -0.439 0.000 0.894 25 R CB 1.716 31.812 30.300 -0.339 0.000 1.228 25 R HN 0.604 nan 8.270 nan 0.000 0.460 26 T N 1.785 116.121 114.554 -0.364 0.000 2.881 26 T HA 0.377 4.729 4.350 0.003 0.000 0.291 26 T C -1.347 173.073 174.700 -0.466 0.000 0.990 26 T CA -0.684 61.193 62.100 -0.371 0.000 0.976 26 T CB 1.246 69.864 68.868 -0.417 0.000 0.970 26 T HN 0.507 nan 8.240 nan 0.000 0.438 27 D N 1.354 121.559 120.400 -0.325 0.000 2.419 27 D HA 0.705 5.347 4.640 0.003 0.000 0.234 27 D C -0.142 176.064 176.300 -0.157 0.000 1.014 27 D CA -0.471 53.354 54.000 -0.293 0.000 0.919 27 D CB 2.733 43.445 40.800 -0.147 0.000 1.366 27 D HN 0.693 nan 8.370 nan 0.000 0.490 28 G N -0.244 108.539 108.800 -0.029 0.000 2.682 28 G HA2 0.709 4.671 3.960 0.003 0.000 0.290 28 G HA3 0.709 4.671 3.960 0.003 0.000 0.290 28 G C -1.409 173.571 174.900 0.132 0.000 1.425 28 G CA -0.735 44.451 45.100 0.145 0.000 0.807 28 G HN 0.501 nan 8.290 nan 0.000 0.482 29 L N -2.947 118.328 121.223 0.087 0.000 2.671 29 L HA 0.967 5.309 4.340 0.003 0.000 0.259 29 L C -0.804 176.031 176.870 -0.058 0.000 1.021 29 L CA -1.427 53.395 54.840 -0.031 0.000 0.871 29 L CB 1.718 43.699 42.059 -0.130 0.000 1.472 29 L HN 1.150 nan 8.230 nan 0.000 0.410 30 A N 0.399 123.127 122.820 -0.153 0.000 2.374 30 A HA 0.817 5.138 4.320 0.003 0.000 0.305 30 A C -2.161 175.338 177.584 -0.142 0.000 1.053 30 A CA -0.292 51.723 52.037 -0.036 0.000 0.726 30 A CB 0.970 19.999 19.000 0.048 0.000 1.229 30 A HN 0.688 nan 8.150 nan 0.000 0.431 31 W N 1.785 123.186 121.300 0.169 0.000 2.532 31 W HA 0.571 5.233 4.660 0.004 0.000 0.321 31 W C -0.471 176.179 176.519 0.219 0.000 1.037 31 W CA -0.493 56.964 57.345 0.186 0.000 1.220 31 W CB 1.830 31.397 29.460 0.179 0.000 1.361 31 W HN 0.509 nan 8.180 nan 0.000 0.468 32 L N 5.032 126.525 121.223 0.450 0.000 2.272 32 L HA 0.681 5.023 4.340 0.003 0.000 0.284 32 L C 0.832 177.971 176.870 0.449 0.000 1.045 32 L CA 0.915 55.997 54.840 0.405 0.000 0.842 32 L CB -0.083 42.192 42.059 0.361 0.000 1.224 32 L HN 0.795 nan 8.230 nan 0.000 0.430 33 G N 4.122 113.186 108.800 0.439 0.000 2.602 33 G HA2 -0.416 3.546 3.960 0.003 0.000 0.310 33 G HA3 -0.416 3.546 3.960 0.003 0.000 0.310 33 G C 0.718 175.848 174.900 0.382 0.000 1.183 33 G CA 0.688 46.035 45.100 0.412 0.000 0.979 33 G HN 0.808 nan 8.290 nan 0.000 0.545 34 E N 0.225 120.679 120.200 0.424 0.000 2.340 34 E HA 0.331 4.683 4.350 0.003 0.000 0.194 34 E C 0.858 177.886 176.600 0.714 0.000 0.996 34 E CA -0.049 56.630 56.400 0.466 0.000 0.869 34 E CB 0.041 30.025 29.700 0.473 0.000 0.835 34 E HN 0.407 nan 8.360 nan 0.000 0.493 35 L N 2.470 124.076 121.223 0.638 0.000 2.380 35 L HA 0.138 4.479 4.340 0.003 0.000 0.273 35 L C 0.238 177.357 176.870 0.415 0.000 1.138 35 L CA 0.143 55.303 54.840 0.532 0.000 0.832 35 L CB 1.138 43.460 42.059 0.439 0.000 1.124 35 L HN 0.126 nan 8.230 nan 0.000 0.454 36 Q N 1.016 120.830 119.800 0.023 0.000 2.307 36 Q HA 0.130 4.472 4.340 0.003 0.000 0.259 36 Q C 0.581 176.366 176.000 -0.357 0.000 0.998 36 Q CA 0.064 55.521 55.803 -0.576 0.000 0.923 36 Q CB 0.907 29.029 28.738 -1.028 0.000 1.196 36 Q HN 0.858 nan 8.270 nan 0.000 0.416 37 T N 0.127 114.504 114.554 -0.296 0.000 3.037 37 T HA 0.137 4.489 4.350 0.003 0.000 0.252 37 T C 0.007 174.330 174.700 -0.628 0.000 1.073 37 T CA 0.401 62.249 62.100 -0.420 0.000 1.091 37 T CB 0.138 68.880 68.868 -0.210 0.000 0.935 37 T HN 0.624 nan 8.240 nan 0.000 0.488 38 H N -0.117 118.800 119.070 -0.256 0.000 2.980 38 H HA 0.788 5.345 4.556 0.002 0.000 0.367 38 H C -1.178 174.046 175.328 -0.173 0.000 1.206 38 H CA -0.693 55.253 56.048 -0.170 0.000 1.126 38 H CB 2.192 31.901 29.762 -0.088 0.000 1.838 38 H HN 0.158 nan 8.280 nan 0.000 0.552 39 S N 0.511 116.237 115.700 0.044 0.000 2.569 39 S HA 0.567 5.038 4.470 0.003 0.000 0.280 39 S C -2.170 172.541 174.600 0.184 0.000 1.111 39 S CA -0.616 57.609 58.200 0.043 0.000 0.887 39 S CB 0.945 64.134 63.200 -0.018 0.000 1.095 39 S HN 0.566 nan 8.310 nan 0.000 0.476 40 W N 4.142 125.397 121.300 -0.075 0.000 2.822 40 W HA 0.481 5.144 4.660 0.005 0.000 0.317 40 W C -0.765 175.713 176.519 -0.069 0.000 1.033 40 W CA -0.688 56.609 57.345 -0.079 0.000 1.252 40 W CB 0.953 30.328 29.460 -0.143 0.000 1.186 40 W HN 0.660 nan 8.180 nan 0.000 0.383 41 S N 3.407 119.065 115.700 -0.070 0.000 2.617 41 S HA 0.240 4.711 4.470 0.003 0.000 0.283 41 S C 0.885 175.281 174.600 -0.339 0.000 1.189 41 S CA -0.117 57.968 58.200 -0.191 0.000 1.036 41 S CB 1.707 64.856 63.200 -0.085 0.000 1.014 41 S HN 0.492 nan 8.310 nan 0.000 0.522 42 N N 1.465 119.960 118.700 -0.342 0.000 2.192 42 N HA -0.131 4.611 4.740 0.003 0.000 0.188 42 N C 0.520 175.882 175.510 -0.246 0.000 1.013 42 N CA 1.890 54.727 53.050 -0.355 0.000 0.863 42 N CB -0.247 38.051 38.487 -0.315 0.000 0.990 42 N HN 0.700 nan 8.380 nan 0.000 0.430 43 D N -1.349 118.950 120.400 -0.169 0.000 2.340 43 D HA 0.057 4.699 4.640 0.003 0.000 0.217 43 D C -0.070 176.196 176.300 -0.057 0.000 1.081 43 D CA 0.152 54.087 54.000 -0.109 0.000 0.842 43 D CB 0.096 40.844 40.800 -0.087 0.000 0.934 43 D HN 0.076 nan 8.370 nan 0.000 0.511 44 S N 0.295 115.969 115.700 -0.043 0.000 2.565 44 S HA 0.127 4.599 4.470 0.003 0.000 0.290 44 S C 0.732 175.387 174.600 0.091 0.000 1.150 44 S CA -0.603 57.620 58.200 0.038 0.000 1.058 44 S CB 2.181 65.435 63.200 0.089 0.000 1.032 44 S HN -0.190 nan 8.310 nan 0.000 0.510 45 D N 1.957 122.417 120.400 0.101 0.000 2.123 45 D HA 0.026 4.667 4.640 0.003 0.000 0.200 45 D C 0.934 177.339 176.300 0.175 0.000 0.976 45 D CA 1.374 55.444 54.000 0.116 0.000 0.831 45 D CB 0.042 40.890 40.800 0.079 0.000 0.974 45 D HN 0.703 nan 8.370 nan 0.000 0.469 46 T N -2.404 112.254 114.554 0.173 0.000 2.942 46 T HA 0.578 4.930 4.350 0.003 0.000 0.289 46 T C 0.099 174.914 174.700 0.190 0.000 1.044 46 T CA -0.991 61.193 62.100 0.140 0.000 1.023 46 T CB 1.668 70.596 68.868 0.100 0.000 1.123 46 T HN -0.198 nan 8.240 nan 0.000 0.512 47 V N 1.876 121.758 119.914 -0.053 0.000 2.740 47 V HA 0.268 4.390 4.120 0.003 0.000 0.303 47 V C 0.988 177.196 176.094 0.190 0.000 1.054 47 V CA -0.283 61.977 62.300 -0.068 0.000 1.106 47 V CB 0.364 31.945 31.823 -0.403 0.000 0.957 47 V HN 0.747 nan 8.190 nan 0.000 0.486 48 R N 2.127 122.747 120.500 0.201 0.000 2.368 48 R HA 0.411 4.752 4.340 0.003 0.000 0.302 48 R C -0.410 175.951 176.300 0.101 0.000 1.002 48 R CA -0.350 55.840 56.100 0.150 0.000 0.929 48 R CB 1.494 31.838 30.300 0.074 0.000 1.073 48 R HN 0.726 nan 8.270 nan 0.000 0.464 49 S N 4.021 119.721 115.700 -0.000 0.000 2.411 49 S HA 0.188 4.660 4.470 0.003 0.000 0.294 49 S C 1.314 175.715 174.600 -0.331 0.000 1.115 49 S CA -0.435 57.596 58.200 -0.281 0.000 1.071 49 S CB 0.702 63.744 63.200 -0.264 0.000 0.967 49 S HN 0.521 nan 8.310 nan 0.000 0.488 50 L N 1.961 122.906 121.223 -0.463 0.000 2.446 50 L HA 0.176 4.518 4.340 0.003 0.000 0.219 50 L C 0.744 177.356 176.870 -0.429 0.000 1.116 50 L CA 0.709 55.324 54.840 -0.375 0.000 0.844 50 L CB 0.033 41.880 42.059 -0.353 0.000 0.970 50 L HN 0.346 nan 8.230 nan 0.000 0.457 51 K N -0.243 119.779 120.400 -0.629 0.000 2.328 51 K HA 0.334 4.656 4.320 0.003 0.000 0.246 51 K C -1.846 174.392 176.600 -0.602 0.000 0.955 51 K CA -1.964 53.879 56.287 -0.741 0.000 0.817 51 K CB 1.431 33.027 32.500 -1.507 0.000 1.208 51 K HN -0.368 nan 8.250 nan 0.000 0.432 52 P HA -0.116 nan 4.420 nan 0.000 0.222 52 P C 0.535 177.758 177.300 -0.128 0.000 1.147 52 P CA 1.303 64.297 63.100 -0.177 0.000 0.790 52 P CB 0.070 31.756 31.700 -0.022 0.000 0.780 53 W N -1.526 119.684 121.300 -0.149 0.000 3.223 53 W HA 0.433 5.092 4.660 -0.003 0.000 0.389 53 W C 0.436 176.827 176.519 -0.215 0.000 1.118 53 W CA -0.424 56.824 57.345 -0.162 0.000 1.902 53 W CB -1.292 28.085 29.460 -0.137 0.000 1.094 53 W HN -0.192 nan 8.180 nan 0.000 0.666 54 S N 1.188 116.568 115.700 -0.533 0.000 2.469 54 S HA -0.219 4.252 4.470 0.003 0.000 0.238 54 S C 1.755 176.155 174.600 -0.335 0.000 0.998 54 S CA 1.408 59.246 58.200 -0.603 0.000 0.957 54 S CB -0.111 62.573 63.200 -0.860 0.000 0.764 54 S HN 0.406 nan 8.310 nan 0.000 0.514 55 Q N -0.206 119.395 119.800 -0.332 0.000 2.402 55 Q HA 0.238 4.580 4.340 0.003 0.000 0.206 55 Q C 1.276 177.099 176.000 -0.294 0.000 0.919 55 Q CA 0.432 56.008 55.803 -0.378 0.000 0.923 55 Q CB 0.139 28.657 28.738 -0.366 0.000 1.048 55 Q HN 0.523 nan 8.270 nan 0.000 0.515 56 G N 0.016 108.673 108.800 -0.239 0.000 2.527 56 G HA2 -0.369 3.592 3.960 0.003 0.000 0.268 56 G HA3 -0.369 3.592 3.960 0.003 0.000 0.268 56 G C 0.482 175.356 174.900 -0.042 0.000 1.175 56 G CA 0.432 45.401 45.100 -0.219 0.000 0.962 56 G HN 0.355 nan 8.290 nan 0.000 0.560 57 T N 0.284 114.864 114.554 0.044 0.000 3.107 57 T HA 0.407 4.759 4.350 0.003 0.000 0.249 57 T C 0.777 175.619 174.700 0.237 0.000 1.096 57 T CA 0.361 62.533 62.100 0.120 0.000 1.012 57 T CB 0.066 68.994 68.868 0.101 0.000 0.977 57 T HN 0.351 nan 8.240 nan 0.000 0.527 58 F N 4.255 124.225 119.950 0.033 0.000 2.578 58 F HA 0.274 4.800 4.527 -0.001 0.000 0.376 58 F C 1.428 177.307 175.800 0.131 0.000 1.085 58 F CA -1.316 56.772 58.000 0.146 0.000 1.260 58 F CB 0.189 39.383 39.000 0.324 0.000 1.095 58 F HN 0.088 nan 8.300 nan 0.000 0.573 59 S N 1.898 117.720 115.700 0.203 0.000 2.600 59 S HA 0.082 4.554 4.470 0.003 0.000 0.265 59 S C 0.921 175.672 174.600 0.251 0.000 1.325 59 S CA -0.773 57.525 58.200 0.164 0.000 1.002 59 S CB 0.820 64.071 63.200 0.086 0.000 0.921 59 S HN 0.573 nan 8.310 nan 0.000 0.554 60 D N 1.262 121.783 120.400 0.202 0.000 2.133 60 D HA -0.195 4.446 4.640 0.003 0.000 0.195 60 D C 2.217 178.664 176.300 0.245 0.000 0.997 60 D CA 2.246 56.389 54.000 0.239 0.000 0.840 60 D CB -0.513 40.384 40.800 0.161 0.000 0.947 60 D HN 0.912 nan 8.370 nan 0.000 0.452 61 Q N 0.357 120.257 119.800 0.167 0.000 2.119 61 Q HA -0.137 4.205 4.340 0.003 0.000 0.201 61 Q C 2.006 178.100 176.000 0.157 0.000 0.972 61 Q CA 1.196 57.077 55.803 0.129 0.000 0.847 61 Q CB -0.396 28.388 28.738 0.077 0.000 0.903 61 Q HN 0.252 nan 8.270 nan 0.000 0.433 62 Q N -0.299 119.615 119.800 0.191 0.000 2.119 62 Q HA -0.109 4.233 4.340 0.003 0.000 0.201 62 Q C 1.716 177.974 176.000 0.430 0.000 0.972 62 Q CA 1.375 57.317 55.803 0.232 0.000 0.847 62 Q CB -0.287 28.491 28.738 0.066 0.000 0.903 62 Q HN 0.584 nan 8.270 nan 0.000 0.433 63 W N 1.364 122.834 121.300 0.283 0.000 2.381 63 W HA -0.204 4.461 4.660 0.008 0.000 0.301 63 W C 1.733 178.349 176.519 0.162 0.000 1.205 63 W CA 1.515 59.016 57.345 0.260 0.000 1.285 63 W CB 0.233 29.841 29.460 0.246 0.000 1.133 63 W HN 0.168 nan 8.180 nan 0.000 0.521 64 E N 0.390 120.656 120.200 0.111 0.000 2.153 64 E HA -0.164 4.188 4.350 0.003 0.000 0.194 64 E C 1.959 178.538 176.600 -0.035 0.000 0.988 64 E CA 2.390 58.779 56.400 -0.020 0.000 0.811 64 E CB -0.626 29.114 29.700 0.067 0.000 0.746 64 E HN 0.023 nan 8.360 nan 0.000 0.466 65 T N 1.025 115.596 114.554 0.028 0.000 2.652 65 T HA -0.150 4.201 4.350 0.003 0.000 0.267 65 T C 1.529 176.215 174.700 -0.024 0.000 1.039 65 T CA 1.311 63.435 62.100 0.040 0.000 1.153 65 T CB -0.326 68.604 68.868 0.103 0.000 0.863 65 T HN 0.088 nan 8.240 nan 0.000 0.428 66 L N 1.092 122.243 121.223 -0.120 0.000 2.079 66 L HA -0.088 4.254 4.340 0.003 0.000 0.210 66 L C 2.601 179.161 176.870 -0.516 0.000 1.081 66 L CA 1.611 56.200 54.840 -0.418 0.000 0.752 66 L CB -1.326 40.443 42.059 -0.484 0.000 0.896 66 L HN 0.230 nan 8.230 nan 0.000 0.433 67 Q N -1.210 118.324 119.800 -0.444 0.000 2.061 67 Q HA -0.257 4.085 4.340 0.003 0.000 0.204 67 Q C 2.339 178.272 176.000 -0.113 0.000 0.984 67 Q CA 2.040 57.650 55.803 -0.321 0.000 0.846 67 Q CB -0.224 28.315 28.738 -0.332 0.000 0.902 67 Q HN 0.661 nan 8.270 nan 0.000 0.421 68 H N -0.741 118.253 119.070 -0.126 0.000 2.357 68 H HA -0.051 4.507 4.556 0.002 0.000 0.301 68 H C 1.742 177.058 175.328 -0.020 0.000 1.082 68 H CA 1.880 57.903 56.048 -0.042 0.000 1.342 68 H CB -0.146 29.600 29.762 -0.027 0.000 1.389 68 H HN 0.288 nan 8.280 nan 0.000 0.511 69 I N -0.246 120.292 120.570 -0.053 0.000 2.091 69 I HA -0.340 3.832 4.170 0.003 0.000 0.239 69 I C 1.888 177.942 176.117 -0.105 0.000 1.061 69 I CA 1.718 62.957 61.300 -0.102 0.000 1.317 69 I CB -0.459 37.432 38.000 -0.183 0.000 1.031 69 I HN 0.278 nan 8.210 nan 0.000 0.401 70 F N 0.242 120.115 119.950 -0.127 0.000 2.161 70 F HA -0.262 4.266 4.527 0.001 0.000 0.300 70 F C 2.800 178.663 175.800 0.105 0.000 1.089 70 F CA 1.114 59.023 58.000 -0.152 0.000 1.282 70 F CB -0.366 38.222 39.000 -0.685 0.000 1.010 70 F HN -0.041 nan 8.300 nan 0.000 0.485 71 R N 0.351 120.954 120.500 0.173 0.000 2.073 71 R HA -0.146 4.196 4.340 0.003 0.000 0.234 71 R C 2.111 178.478 176.300 0.110 0.000 1.134 71 R CA 1.611 57.807 56.100 0.161 0.000 0.952 71 R CB -0.500 29.808 30.300 0.013 0.000 0.850 71 R HN 0.127 nan 8.270 nan 0.000 0.433 72 V N 0.134 120.032 119.914 -0.027 0.000 2.427 72 V HA -0.237 3.885 4.120 0.003 0.000 0.248 72 V C 1.911 178.118 176.094 0.188 0.000 1.051 72 V CA 1.656 63.961 62.300 0.009 0.000 1.048 72 V CB -0.672 31.095 31.823 -0.093 0.000 0.666 72 V HN 0.406 nan 8.190 nan 0.000 0.456 73 Y N 1.609 122.013 120.300 0.174 0.000 2.128 73 Y HA -0.284 4.268 4.550 0.003 0.000 0.284 73 Y C 2.737 178.844 175.900 0.344 0.000 1.154 73 Y CA 2.322 60.594 58.100 0.288 0.000 1.149 73 Y CB -0.364 38.295 38.460 0.331 0.000 0.976 73 Y HN 0.115 nan 8.280 nan 0.000 0.505 74 R N 0.112 120.750 120.500 0.231 0.000 2.070 74 R HA -0.159 4.183 4.340 0.003 0.000 0.233 74 R C 2.354 178.669 176.300 0.026 0.000 1.137 74 R CA 2.217 58.354 56.100 0.061 0.000 0.945 74 R CB -0.491 29.924 30.300 0.190 0.000 0.845 74 R HN 0.516 nan 8.270 nan 0.000 0.430 75 S N -0.206 115.532 115.700 0.065 0.000 2.383 75 S HA -0.054 4.417 4.470 0.003 0.000 0.227 75 S C 2.061 176.700 174.600 0.064 0.000 1.026 75 S CA 1.329 59.556 58.200 0.046 0.000 0.981 75 S CB -0.069 63.151 63.200 0.032 0.000 0.818 75 S HN 0.271 nan 8.310 nan 0.000 0.472 76 S N 1.357 117.104 115.700 0.079 0.000 2.371 76 S HA 0.110 4.582 4.470 0.003 0.000 0.224 76 S C 1.387 176.040 174.600 0.088 0.000 1.029 76 S CA 0.757 59.005 58.200 0.080 0.000 0.978 76 S CB -0.560 62.708 63.200 0.112 0.000 0.833 76 S HN 0.514 nan 8.310 nan 0.000 0.466 77 F N 2.845 122.738 119.950 -0.094 0.000 2.065 77 F HA -0.244 4.285 4.527 0.004 0.000 0.298 77 F C 2.481 178.321 175.800 0.066 0.000 1.112 77 F CA 1.908 59.857 58.000 -0.085 0.000 1.212 77 F CB -1.041 37.743 39.000 -0.359 0.000 0.975 77 F HN 0.113 nan 8.300 nan 0.000 0.476 78 T N 0.487 115.262 114.554 0.368 0.000 2.665 78 T HA -0.267 4.085 4.350 0.003 0.000 0.268 78 T C 2.163 177.023 174.700 0.266 0.000 1.035 78 T CA 1.803 64.151 62.100 0.413 0.000 1.151 78 T CB -0.389 68.600 68.868 0.202 0.000 0.862 78 T HN 0.246 nan 8.240 nan 0.000 0.438 79 R N 0.502 121.071 120.500 0.114 0.000 2.092 79 R HA -0.105 4.236 4.340 0.003 0.000 0.231 79 R C 2.033 178.300 176.300 -0.055 0.000 1.119 79 R CA 1.470 57.593 56.100 0.039 0.000 0.970 79 R CB -0.204 30.101 30.300 0.009 0.000 0.864 79 R HN 0.335 nan 8.270 nan 0.000 0.440 80 D N -0.104 120.227 120.400 -0.115 0.000 2.117 80 D HA -0.139 4.502 4.640 0.003 0.000 0.197 80 D C 1.924 178.081 176.300 -0.238 0.000 0.987 80 D CA 1.046 54.891 54.000 -0.258 0.000 0.829 80 D CB -0.227 40.432 40.800 -0.234 0.000 0.961 80 D HN 0.041 nan 8.370 nan 0.000 0.460 81 V N 1.323 121.101 119.914 -0.226 0.000 2.332 81 V HA -0.259 3.863 4.120 0.003 0.000 0.248 81 V C 2.344 178.298 176.094 -0.233 0.000 1.055 81 V CA 1.609 63.736 62.300 -0.289 0.000 1.038 81 V CB -0.353 31.060 31.823 -0.683 0.000 0.651 81 V HN 0.217 nan 8.190 nan 0.000 0.450 82 K N -0.195 120.145 120.400 -0.099 0.000 2.032 82 K HA -0.271 4.051 4.320 0.003 0.000 0.209 82 K C 2.205 178.792 176.600 -0.022 0.000 1.048 82 K CA 1.934 58.244 56.287 0.037 0.000 0.927 82 K CB -0.189 32.399 32.500 0.146 0.000 0.712 82 K HN 0.416 nan 8.250 nan 0.000 0.441 83 E N 0.608 120.746 120.200 -0.103 0.000 2.107 83 E HA -0.082 4.270 4.350 0.003 0.000 0.191 83 E C 1.670 178.171 176.600 -0.165 0.000 0.982 83 E CA 1.060 57.368 56.400 -0.152 0.000 0.809 83 E CB -0.222 29.340 29.700 -0.229 0.000 0.756 83 E HN 0.247 nan 8.360 nan 0.000 0.459 84 F N 0.418 120.264 119.950 -0.174 0.000 2.126 84 F HA -0.241 4.288 4.527 0.003 0.000 0.299 84 F C 2.339 177.980 175.800 -0.266 0.000 1.096 84 F CA 0.814 58.685 58.000 -0.215 0.000 1.255 84 F CB -0.340 38.499 39.000 -0.268 0.000 0.997 84 F HN 0.167 nan 8.300 nan 0.000 0.479 85 A N 0.122 122.874 122.820 -0.113 0.000 1.908 85 A HA -0.237 4.085 4.320 0.003 0.000 0.218 85 A C 2.186 179.685 177.584 -0.141 0.000 1.181 85 A CA 1.795 53.688 52.037 -0.239 0.000 0.627 85 A CB -0.595 18.198 19.000 -0.345 0.000 0.818 85 A HN 0.295 nan 8.150 nan 0.000 0.445 86 K N -1.206 119.158 120.400 -0.059 0.000 2.026 86 K HA -0.137 4.184 4.320 0.003 0.000 0.208 86 K C 2.219 178.793 176.600 -0.044 0.000 1.048 86 K CA 1.576 57.844 56.287 -0.032 0.000 0.929 86 K CB -0.314 32.177 32.500 -0.016 0.000 0.713 86 K HN 0.649 nan 8.250 nan 0.000 0.439 87 M N 0.881 120.459 119.600 -0.037 0.000 2.086 87 M HA -0.140 4.342 4.480 0.003 0.000 0.261 87 M C 1.515 177.799 176.300 -0.028 0.000 1.067 87 M CA 1.685 56.978 55.300 -0.010 0.000 1.116 87 M CB 0.069 32.694 32.600 0.042 0.000 1.348 87 M HN 0.047 nan 8.290 nan 0.000 0.407 88 L N 0.017 121.192 121.223 -0.080 0.000 2.611 88 L HA 0.174 4.516 4.340 0.003 0.000 0.229 88 L C 0.290 177.019 176.870 -0.234 0.000 1.137 88 L CA -0.157 54.583 54.840 -0.166 0.000 0.901 88 L CB -0.293 41.578 42.059 -0.314 0.000 1.098 88 L HN 0.330 nan 8.230 nan 0.000 0.456 89 R N 0.548 120.947 120.500 -0.169 0.000 3.333 89 R HA -0.169 4.172 4.340 0.003 0.000 0.256 89 R C -0.574 175.601 176.300 -0.208 0.000 1.010 89 R CA 0.412 56.426 56.100 -0.144 0.000 0.680 89 R CB -2.370 27.877 30.300 -0.089 0.000 1.102 89 R HN 0.363 nan 8.270 nan 0.000 0.440 90 L N 0.522 121.563 121.223 -0.303 0.000 2.312 90 L HA 0.286 4.628 4.340 0.003 0.000 0.281 90 L C 0.804 177.518 176.870 -0.259 0.000 1.070 90 L CA -0.426 54.212 54.840 -0.336 0.000 0.805 90 L CB 1.756 43.512 42.059 -0.504 0.000 1.174 90 L HN 0.004 nan 8.230 nan 0.000 0.434 91 S N 1.198 116.806 115.700 -0.153 0.000 2.545 91 S HA 0.387 4.858 4.470 0.003 0.000 0.275 91 S C -0.434 174.111 174.600 -0.093 0.000 1.299 91 S CA -0.494 57.665 58.200 -0.068 0.000 1.048 91 S CB 0.390 63.589 63.200 -0.002 0.000 0.938 91 S HN 0.190 nan 8.310 nan 0.000 0.496 92 Y N 2.987 123.309 120.300 0.036 0.000 2.357 92 Y HA 0.263 4.815 4.550 0.003 0.000 0.340 92 Y C -1.252 174.676 175.900 0.046 0.000 1.260 92 Y CA -1.447 56.693 58.100 0.068 0.000 1.425 92 Y CB -0.160 38.353 38.460 0.089 0.000 1.326 92 Y HN 0.443 nan 8.280 nan 0.000 0.580 93 P HA 0.297 nan 4.420 nan 0.000 0.276 93 P C -1.316 176.093 177.300 0.181 0.000 1.244 93 P CA -0.259 63.000 63.100 0.266 0.000 0.801 93 P CB 1.067 32.866 31.700 0.164 0.000 1.006 94 L N 1.233 122.628 121.223 0.286 0.000 2.365 94 L HA 0.479 4.821 4.340 0.003 0.000 0.273 94 L C 0.326 177.391 176.870 0.324 0.000 1.000 94 L CA -0.632 54.345 54.840 0.228 0.000 0.819 94 L CB 2.070 44.218 42.059 0.150 0.000 1.284 94 L HN 0.237 nan 8.230 nan 0.000 0.418 95 E N 3.899 124.199 120.200 0.168 0.000 2.182 95 E HA 0.548 4.899 4.350 0.003 0.000 0.258 95 E C -1.401 175.368 176.600 0.283 0.000 0.879 95 E CA -0.457 56.067 56.400 0.207 0.000 0.754 95 E CB 2.485 32.224 29.700 0.065 0.000 1.162 95 E HN 0.390 nan 8.360 nan 0.000 0.419 96 L N 2.693 124.165 121.223 0.416 0.000 2.362 96 L HA 0.407 4.749 4.340 0.003 0.000 0.275 96 L C -0.111 176.979 176.870 0.367 0.000 0.998 96 L CA -0.421 54.696 54.840 0.462 0.000 0.820 96 L CB 1.767 44.203 42.059 0.628 0.000 1.270 96 L HN 0.269 nan 8.230 nan 0.000 0.415 97 Q N 2.105 122.097 119.800 0.319 0.000 2.397 97 Q HA 0.779 5.121 4.340 0.003 0.000 0.275 97 Q C -1.520 174.633 176.000 0.255 0.000 1.090 97 Q CA -0.913 55.033 55.803 0.239 0.000 0.809 97 Q CB 3.518 32.368 28.738 0.187 0.000 1.362 97 Q HN 0.307 nan 8.270 nan 0.000 0.431 98 V N 0.940 120.966 119.914 0.186 0.000 2.588 98 V HA 0.479 4.600 4.120 0.003 0.000 0.304 98 V C -0.889 175.262 176.094 0.095 0.000 1.042 98 V CA -0.606 61.781 62.300 0.145 0.000 0.877 98 V CB 1.994 33.859 31.823 0.071 0.000 0.996 98 V HN 0.733 nan 8.190 nan 0.000 0.425 99 S N 3.296 119.074 115.700 0.129 0.000 2.566 99 S HA 0.847 5.319 4.470 0.003 0.000 0.324 99 S C -0.316 174.419 174.600 0.224 0.000 1.081 99 S CA 0.020 58.333 58.200 0.189 0.000 1.105 99 S CB 0.771 64.085 63.200 0.191 0.000 0.981 99 S HN 1.170 nan 8.310 nan 0.000 0.464 100 A N 3.318 126.174 122.820 0.059 0.000 2.469 100 A HA 1.057 5.379 4.320 0.003 0.000 0.299 100 A C 0.331 177.728 177.584 -0.311 0.000 1.098 100 A CA -0.199 51.724 52.037 -0.190 0.000 0.737 100 A CB 1.355 20.001 19.000 -0.591 0.000 1.312 100 A HN 1.686 nan 8.150 nan 0.000 0.414 101 G N -1.500 106.822 108.800 -0.798 0.000 2.340 101 G HA2 0.537 4.499 3.960 0.003 0.000 0.282 101 G HA3 0.537 4.499 3.960 0.003 0.000 0.282 101 G C -0.383 173.899 174.900 -1.030 0.000 1.312 101 G CA 0.399 45.068 45.100 -0.718 0.000 0.942 101 G HN 2.569 nan 8.290 nan 0.000 0.495 102 c N -1.524 116.838 118.600 -0.396 0.000 3.340 102 c HA 1.008 5.579 4.570 0.003 0.000 0.333 102 c C -0.963 173.231 174.090 0.173 0.000 1.464 102 c CA -0.311 55.963 56.329 -0.092 0.000 1.337 102 c CB 1.162 43.644 42.510 -0.046 0.000 1.740 102 c HN 1.473 nan 8.230 nan 0.000 0.450 103 E N 0.273 120.590 120.200 0.196 0.000 2.278 103 E HA 0.593 4.945 4.350 0.003 0.000 0.272 103 E C -1.605 175.054 176.600 0.097 0.000 0.890 103 E CA -0.721 55.763 56.400 0.141 0.000 0.770 103 E CB 1.785 31.550 29.700 0.108 0.000 1.212 103 E HN 0.546 nan 8.360 nan 0.000 0.415 104 V N 3.333 123.285 119.914 0.063 0.000 2.455 104 V HA 0.146 4.268 4.120 0.003 0.000 0.273 104 V C -0.254 175.842 176.094 0.004 0.000 1.045 104 V CA -0.135 62.207 62.300 0.069 0.000 0.976 104 V CB -0.068 31.798 31.823 0.072 0.000 0.993 104 V HN 0.669 nan 8.190 nan 0.000 0.475 105 H N 5.132 124.242 119.070 0.066 0.000 2.488 105 H HA 0.411 4.969 4.556 0.003 0.000 0.347 105 H C -2.077 173.277 175.328 0.043 0.000 1.174 105 H CA -1.340 54.738 56.048 0.051 0.000 1.307 105 H CB 0.979 30.767 29.762 0.043 0.000 1.517 105 H HN 0.482 nan 8.280 nan 0.000 0.554 106 P HA -0.022 nan 4.420 nan 0.000 0.267 106 P C 0.888 178.245 177.300 0.095 0.000 1.201 106 P CA 1.344 64.508 63.100 0.107 0.000 0.775 106 P CB 0.451 32.207 31.700 0.093 0.000 0.854 107 G N 1.624 110.463 108.800 0.064 0.000 4.766 107 G HA2 -0.368 3.594 3.960 0.003 0.000 0.314 107 G HA3 -0.368 3.594 3.960 0.003 0.000 0.314 107 G C 1.040 175.972 174.900 0.053 0.000 1.427 107 G CA 0.792 45.922 45.100 0.050 0.000 1.024 107 G HN 0.639 nan 8.290 nan 0.000 0.754 108 N N 0.343 119.080 118.700 0.061 0.000 2.496 108 N HA 0.368 5.110 4.740 0.003 0.000 0.262 108 N C 1.284 176.836 175.510 0.072 0.000 0.981 108 N CA 1.452 54.536 53.050 0.056 0.000 0.903 108 N CB -0.246 38.265 38.487 0.040 0.000 1.737 108 N HN 1.297 nan 8.380 nan 0.000 0.715 109 A N 0.940 123.805 122.820 0.075 0.000 2.429 109 A HA 0.497 4.818 4.320 0.003 0.000 0.242 109 A C 0.039 177.707 177.584 0.140 0.000 1.088 109 A CA 0.519 52.604 52.037 0.079 0.000 0.784 109 A CB 0.018 19.037 19.000 0.031 0.000 1.038 109 A HN 0.520 nan 8.150 nan 0.000 0.501 110 S N 0.681 116.461 115.700 0.133 0.000 2.566 110 S HA 0.473 4.945 4.470 0.003 0.000 0.273 110 S C -0.972 173.726 174.600 0.163 0.000 1.157 110 S CA -0.844 57.463 58.200 0.180 0.000 0.938 110 S CB 0.935 64.209 63.200 0.124 0.000 1.087 110 S HN 1.049 nan 8.310 nan 0.000 0.474 111 N N 1.775 120.611 118.700 0.228 0.000 2.492 111 N HA 0.535 5.277 4.740 0.003 0.000 0.289 111 N C -0.845 174.803 175.510 0.229 0.000 1.133 111 N CA -0.601 52.575 53.050 0.211 0.000 0.961 111 N CB 1.127 39.752 38.487 0.231 0.000 1.186 111 N HN 0.832 nan 8.380 nan 0.000 0.493 112 N N -0.740 118.086 118.700 0.210 0.000 2.571 112 N HA 0.704 5.446 4.740 0.003 0.000 0.273 112 N C -1.557 174.115 175.510 0.271 0.000 1.340 112 N CA -0.850 52.259 53.050 0.099 0.000 0.789 112 N CB 1.365 39.842 38.487 -0.018 0.000 1.514 112 N HN 0.604 nan 8.380 nan 0.000 0.499 113 F N -3.496 116.586 119.950 0.219 0.000 2.665 113 F HA 0.654 5.182 4.527 0.003 0.000 0.308 113 F C -1.849 174.169 175.800 0.363 0.000 1.112 113 F CA -1.343 56.847 58.000 0.317 0.000 0.972 113 F CB 1.473 40.737 39.000 0.439 0.000 1.295 113 F HN 0.509 nan 8.300 nan 0.000 0.440 114 F N 2.803 122.964 119.950 0.352 0.000 3.090 114 F HA 0.491 5.020 4.527 0.003 0.000 0.381 114 F C -1.458 174.535 175.800 0.321 0.000 1.231 114 F CA -0.346 57.853 58.000 0.332 0.000 1.177 114 F CB 0.556 39.679 39.000 0.205 0.000 1.598 114 F HN 0.678 nan 8.300 nan 0.000 0.589 115 H N 3.237 122.613 119.070 0.510 0.000 2.457 115 H HA 0.664 5.222 4.556 0.003 0.000 0.335 115 H C -0.826 174.740 175.328 0.397 0.000 1.115 115 H CA -0.794 55.513 56.048 0.432 0.000 1.219 115 H CB 2.140 32.071 29.762 0.282 0.000 1.471 115 H HN 0.358 nan 8.280 nan 0.000 0.491 116 V N 0.976 121.189 119.914 0.499 0.000 2.735 116 V HA 0.938 5.060 4.120 0.003 0.000 0.310 116 V C -0.925 175.365 176.094 0.327 0.000 1.061 116 V CA -0.626 61.924 62.300 0.417 0.000 0.913 116 V CB 1.526 33.636 31.823 0.479 0.000 1.005 116 V HN 0.973 nan 8.190 nan 0.000 0.428 117 A N 5.188 128.196 122.820 0.313 0.000 2.374 117 A HA 0.933 5.254 4.320 0.003 0.000 0.317 117 A C -1.422 176.376 177.584 0.356 0.000 1.094 117 A CA -0.561 51.644 52.037 0.280 0.000 0.765 117 A CB 1.644 20.771 19.000 0.211 0.000 1.268 117 A HN 1.600 nan 8.150 nan 0.000 0.438 118 F N 1.708 121.757 119.950 0.165 0.000 2.536 118 F HA 0.445 4.973 4.527 0.003 0.000 0.322 118 F C 0.383 176.273 175.800 0.149 0.000 1.144 118 F CA -0.516 57.589 58.000 0.174 0.000 0.924 118 F CB 1.652 40.794 39.000 0.235 0.000 1.181 118 F HN 0.710 nan 8.300 nan 0.000 0.438 119 Q N 4.319 123.822 119.800 -0.494 0.000 2.435 119 Q HA -0.227 4.115 4.340 0.003 0.000 0.286 119 Q C 1.117 177.042 176.000 -0.124 0.000 1.229 119 Q CA 1.438 57.007 55.803 -0.390 0.000 0.884 119 Q CB -2.022 26.358 28.738 -0.597 0.000 1.245 119 Q HN 1.638 nan 8.270 nan 0.000 0.488 120 G N -1.176 107.613 108.800 -0.017 0.000 2.213 120 G HA2 -0.297 3.665 3.960 0.003 0.000 0.236 120 G HA3 -0.297 3.665 3.960 0.003 0.000 0.236 120 G C 0.059 174.995 174.900 0.059 0.000 0.991 120 G CA 0.397 45.515 45.100 0.030 0.000 0.629 120 G HN 0.358 nan 8.290 nan 0.000 0.517 121 K N 1.024 121.473 120.400 0.082 0.000 2.203 121 K HA 0.522 4.844 4.320 0.003 0.000 0.251 121 K C -1.106 175.581 176.600 0.144 0.000 0.944 121 K CA -0.936 55.411 56.287 0.101 0.000 0.829 121 K CB 1.466 34.023 32.500 0.095 0.000 1.125 121 K HN 0.135 nan 8.250 nan 0.000 0.430 122 D N 1.888 122.364 120.400 0.127 0.000 2.458 122 D HA 0.016 4.658 4.640 0.003 0.000 0.243 122 D C 0.939 177.309 176.300 0.117 0.000 1.146 122 D CA 0.217 54.308 54.000 0.151 0.000 0.877 122 D CB 0.468 41.358 40.800 0.151 0.000 1.176 122 D HN 0.548 nan 8.370 nan 0.000 0.461 123 I N -0.599 120.043 120.570 0.121 0.000 3.971 123 I HA 0.276 4.448 4.170 0.003 0.000 0.303 123 I C -0.219 175.893 176.117 -0.008 0.000 1.233 123 I CA -0.260 61.044 61.300 0.007 0.000 1.346 123 I CB 0.078 38.052 38.000 -0.043 0.000 1.273 123 I HN 0.254 nan 8.210 nan 0.000 0.448 124 L N -0.252 121.025 121.223 0.089 0.000 2.720 124 L HA 0.907 5.248 4.340 0.003 0.000 0.261 124 L C -0.734 176.278 176.870 0.237 0.000 1.046 124 L CA -0.335 54.578 54.840 0.122 0.000 0.886 124 L CB 1.567 43.678 42.059 0.088 0.000 1.493 124 L HN 0.204 nan 8.230 nan 0.000 0.407 125 S N -0.650 115.202 115.700 0.253 0.000 2.671 125 S HA 0.771 5.243 4.470 0.003 0.000 0.277 125 S C -1.273 173.537 174.600 0.350 0.000 1.165 125 S CA -0.582 57.791 58.200 0.288 0.000 0.822 125 S CB 1.407 64.561 63.200 -0.076 0.000 1.150 125 S HN 0.773 nan 8.310 nan 0.000 0.479 126 F N 2.082 122.066 119.950 0.057 0.000 2.371 126 F HA 0.506 5.035 4.527 0.003 0.000 0.363 126 F C -0.170 175.526 175.800 -0.173 0.000 1.122 126 F CA -0.227 57.596 58.000 -0.296 0.000 1.129 126 F CB 1.029 39.627 39.000 -0.669 0.000 1.173 126 F HN 0.449 nan 8.300 nan 0.000 0.489 127 Q N 5.023 124.517 119.800 -0.509 0.000 2.394 127 Q HA 0.395 4.737 4.340 0.003 0.000 0.259 127 Q C 0.828 176.540 176.000 -0.479 0.000 1.021 127 Q CA 0.245 55.848 55.803 -0.333 0.000 0.805 127 Q CB 1.298 29.921 28.738 -0.192 0.000 1.226 127 Q HN 1.014 nan 8.270 nan 0.000 0.476 128 G N 3.091 111.704 108.800 -0.312 0.000 5.206 128 G HA2 -0.447 3.515 3.960 0.003 0.000 0.328 128 G HA3 -0.447 3.515 3.960 0.003 0.000 0.328 128 G C 0.782 175.479 174.900 -0.338 0.000 1.382 128 G CA 1.306 46.264 45.100 -0.236 0.000 0.994 128 G HN 0.646 nan 8.290 nan 0.000 0.800 129 T N -2.926 111.315 114.554 -0.521 0.000 2.975 129 T HA 0.637 4.989 4.350 0.003 0.000 0.261 129 T C 0.589 174.854 174.700 -0.725 0.000 0.984 129 T CA 1.264 63.115 62.100 -0.415 0.000 0.911 129 T CB 0.783 69.536 68.868 -0.191 0.000 1.127 129 T HN 1.218 nan 8.240 nan 0.000 0.514 130 S N -0.248 114.766 115.700 -1.143 0.000 2.607 130 S HA 0.560 5.032 4.470 0.003 0.000 0.273 130 S C -1.827 172.286 174.600 -0.812 0.000 1.148 130 S CA -1.177 56.551 58.200 -0.786 0.000 0.833 130 S CB 1.055 64.067 63.200 -0.314 0.000 1.130 130 S HN 0.438 nan 8.310 nan 0.000 0.470 131 W N 1.936 123.128 121.300 -0.180 0.000 2.266 131 W HA 0.423 5.085 4.660 0.003 0.000 0.317 131 W C 0.505 176.974 176.519 -0.085 0.000 1.310 131 W CA -0.126 57.185 57.345 -0.056 0.000 1.207 131 W CB 0.356 29.848 29.460 0.053 0.000 1.199 131 W HN 0.442 nan 8.180 nan 0.000 0.544 132 E N 5.092 125.390 120.200 0.164 0.000 2.224 132 E HA 0.259 4.611 4.350 0.003 0.000 0.265 132 E C -2.261 174.379 176.600 0.067 0.000 0.878 132 E CA -2.090 54.347 56.400 0.062 0.000 0.759 132 E CB 2.070 31.763 29.700 -0.012 0.000 1.164 132 E HN 0.010 nan 8.360 nan 0.000 0.414 133 P HA -0.037 nan 4.420 nan 0.000 0.270 133 P C -0.077 177.218 177.300 -0.008 0.000 1.223 133 P CA -0.169 62.916 63.100 -0.025 0.000 0.785 133 P CB 0.443 32.098 31.700 -0.076 0.000 0.923 134 T N -1.342 113.204 114.554 -0.012 0.000 2.899 134 T HA 0.117 4.469 4.350 0.003 0.000 0.284 134 T C 1.528 176.219 174.700 -0.016 0.000 1.004 134 T CA -0.656 61.450 62.100 0.010 0.000 1.043 134 T CB 0.487 69.381 68.868 0.043 0.000 1.013 134 T HN 0.326 nan 8.240 nan 0.000 0.518 135 Q N 0.814 120.614 119.800 -0.001 0.000 2.112 135 Q HA -0.110 4.231 4.340 0.003 0.000 0.206 135 Q C 1.984 177.970 176.000 -0.022 0.000 0.987 135 Q CA 2.363 58.160 55.803 -0.010 0.000 0.858 135 Q CB -0.670 28.069 28.738 0.002 0.000 0.905 135 Q HN 1.037 nan 8.270 nan 0.000 0.420 136 E N 0.254 120.442 120.200 -0.019 0.000 2.496 136 E HA 0.499 4.850 4.350 0.003 0.000 0.202 136 E C 0.124 176.695 176.600 -0.048 0.000 1.021 136 E CA 0.358 56.744 56.400 -0.024 0.000 1.015 136 E CB 0.181 29.878 29.700 -0.005 0.000 1.102 136 E HN 0.381 nan 8.360 nan 0.000 0.452 137 A N 1.640 124.407 122.820 -0.088 0.000 2.371 137 A HA 0.624 4.946 4.320 0.003 0.000 0.257 137 A C -2.133 175.310 177.584 -0.236 0.000 1.089 137 A CA -1.098 50.835 52.037 -0.173 0.000 0.794 137 A CB 0.105 18.971 19.000 -0.223 0.000 1.029 137 A HN 0.275 nan 8.150 nan 0.000 0.488 138 P HA 0.164 nan 4.420 nan 0.000 0.271 138 P C 0.797 177.845 177.300 -0.421 0.000 1.244 138 P CA -0.422 62.477 63.100 -0.335 0.000 0.793 138 P CB 0.384 31.869 31.700 -0.358 0.000 0.984 139 L N 0.038 121.135 121.223 -0.210 0.000 2.131 139 L HA -0.118 4.224 4.340 0.003 0.000 0.210 139 L C 2.386 179.181 176.870 -0.125 0.000 1.092 139 L CA 1.123 55.883 54.840 -0.132 0.000 0.759 139 L CB -0.792 41.253 42.059 -0.022 0.000 0.903 139 L HN 0.625 nan 8.230 nan 0.000 0.435 140 W N -1.049 120.216 121.300 -0.058 0.000 2.364 140 W HA -0.122 4.539 4.660 0.003 0.000 0.281 140 W C 1.603 178.039 176.519 -0.138 0.000 1.219 140 W CA 0.626 57.916 57.345 -0.091 0.000 1.220 140 W CB -1.265 28.130 29.460 -0.108 0.000 1.127 140 W HN -0.041 nan 8.180 nan 0.000 0.556 141 V N 2.766 122.269 119.914 -0.685 0.000 2.407 141 V HA -0.364 3.757 4.120 0.003 0.000 0.248 141 V C 2.249 178.181 176.094 -0.270 0.000 1.055 141 V CA 2.533 64.448 62.300 -0.642 0.000 1.049 141 V CB -1.206 30.133 31.823 -0.807 0.000 0.662 141 V HN 0.273 nan 8.190 nan 0.000 0.455 142 N N 0.415 119.003 118.700 -0.186 0.000 2.061 142 N HA -0.209 4.532 4.740 0.003 0.000 0.193 142 N C 1.811 177.301 175.510 -0.033 0.000 1.030 142 N CA 1.439 54.438 53.050 -0.085 0.000 0.856 142 N CB -0.329 38.125 38.487 -0.055 0.000 1.023 142 N HN 0.389 nan 8.380 nan 0.000 0.424 143 L N 0.726 121.950 121.223 0.002 0.000 2.079 143 L HA -0.157 4.184 4.340 0.003 0.000 0.210 143 L C 2.592 179.500 176.870 0.064 0.000 1.081 143 L CA 0.982 55.855 54.840 0.055 0.000 0.752 143 L CB -0.503 41.615 42.059 0.098 0.000 0.896 143 L HN 0.236 nan 8.230 nan 0.000 0.433 144 A N -0.099 122.692 122.820 -0.048 0.000 1.897 144 A HA -0.133 4.189 4.320 0.003 0.000 0.215 144 A C 2.176 179.703 177.584 -0.095 0.000 1.181 144 A CA 1.268 53.162 52.037 -0.238 0.000 0.620 144 A CB -0.497 18.066 19.000 -0.729 0.000 0.821 144 A HN 0.237 nan 8.150 nan 0.000 0.443 145 I N -0.172 120.350 120.570 -0.080 0.000 2.163 145 I HA -0.306 3.865 4.170 0.003 0.000 0.243 145 I C 2.622 178.787 176.117 0.080 0.000 1.085 145 I CA 1.868 63.173 61.300 0.008 0.000 1.347 145 I CB -0.373 37.632 38.000 0.008 0.000 1.044 145 I HN 0.500 nan 8.210 nan 0.000 0.408 146 Q N -0.035 119.805 119.800 0.066 0.000 2.082 146 Q HA -0.259 4.083 4.340 0.003 0.000 0.211 146 Q C 2.251 178.320 176.000 0.115 0.000 1.002 146 Q CA 2.758 58.610 55.803 0.082 0.000 0.868 146 Q CB -0.078 28.701 28.738 0.068 0.000 0.931 146 Q HN 0.398 nan 8.270 nan 0.000 0.414 147 V N 0.460 120.464 119.914 0.151 0.000 2.488 147 V HA -0.205 3.917 4.120 0.003 0.000 0.246 147 V C 2.270 178.472 176.094 0.180 0.000 1.046 147 V CA 1.088 63.486 62.300 0.163 0.000 1.053 147 V CB -0.382 31.558 31.823 0.194 0.000 0.679 147 V HN 0.373 nan 8.190 nan 0.000 0.458 148 L N 0.332 121.681 121.223 0.209 0.000 2.012 148 L HA -0.177 4.165 4.340 0.003 0.000 0.210 148 L C 2.233 179.301 176.870 0.331 0.000 1.073 148 L CA 1.484 56.437 54.840 0.188 0.000 0.748 148 L CB -0.634 41.360 42.059 -0.109 0.000 0.891 148 L HN 0.375 nan 8.230 nan 0.000 0.431 149 N N -0.160 118.727 118.700 0.312 0.000 2.573 149 N HA -0.136 4.606 4.740 0.003 0.000 0.187 149 N C 1.676 177.299 175.510 0.189 0.000 1.107 149 N CA 0.624 53.845 53.050 0.285 0.000 0.918 149 N CB 0.012 38.620 38.487 0.202 0.000 0.966 149 N HN 0.487 nan 8.380 nan 0.000 0.448 150 Q N -0.218 119.682 119.800 0.167 0.000 2.230 150 Q HA -0.052 4.290 4.340 0.003 0.000 0.202 150 Q C -0.069 176.017 176.000 0.144 0.000 0.963 150 Q CA 0.535 56.415 55.803 0.127 0.000 0.866 150 Q CB 0.119 28.917 28.738 0.099 0.000 0.931 150 Q HN 0.184 nan 8.270 nan 0.000 0.452 151 D N 0.899 121.414 120.400 0.192 0.000 2.422 151 D HA 0.021 4.663 4.640 0.003 0.000 0.227 151 D C 0.473 176.911 176.300 0.230 0.000 1.190 151 D CA 0.161 54.288 54.000 0.212 0.000 0.905 151 D CB 0.735 41.684 40.800 0.247 0.000 1.034 151 D HN -0.012 nan 8.370 nan 0.000 0.507 152 K N 3.024 123.540 120.400 0.195 0.000 2.062 152 K HA -0.129 4.193 4.320 0.003 0.000 0.205 152 K C 1.710 178.422 176.600 0.187 0.000 1.051 152 K CA 0.615 57.001 56.287 0.165 0.000 0.941 152 K CB -0.093 32.485 32.500 0.130 0.000 0.719 152 K HN 0.478 nan 8.250 nan 0.000 0.440 153 W N 1.572 122.910 121.300 0.063 0.000 2.338 153 W HA -0.185 4.477 4.660 0.002 0.000 0.304 153 W C 1.890 178.447 176.519 0.063 0.000 1.212 153 W CA 2.205 59.578 57.345 0.047 0.000 1.264 153 W CB -0.412 29.069 29.460 0.035 0.000 1.142 153 W HN 0.026 nan 8.180 nan 0.000 0.512 154 T N 0.416 115.184 114.554 0.357 0.000 2.737 154 T HA -0.173 4.179 4.350 0.003 0.000 0.265 154 T C 1.797 176.520 174.700 0.037 0.000 1.038 154 T CA 1.592 63.841 62.100 0.248 0.000 1.144 154 T CB -0.283 68.824 68.868 0.399 0.000 0.866 154 T HN 0.139 nan 8.240 nan 0.000 0.434 155 R N 0.937 121.505 120.500 0.113 0.000 2.091 155 R HA -0.106 4.236 4.340 0.003 0.000 0.238 155 R C 2.468 178.758 176.300 -0.017 0.000 1.136 155 R CA 1.495 57.644 56.100 0.082 0.000 0.959 155 R CB -0.239 30.157 30.300 0.158 0.000 0.856 155 R HN 0.566 nan 8.270 nan 0.000 0.437 156 E N -0.525 119.620 120.200 -0.092 0.000 2.106 156 E HA -0.112 4.240 4.350 0.003 0.000 0.192 156 E C 1.913 178.360 176.600 -0.256 0.000 0.984 156 E CA 1.504 57.809 56.400 -0.159 0.000 0.806 156 E CB 0.005 29.580 29.700 -0.208 0.000 0.750 156 E HN 0.286 nan 8.360 nan 0.000 0.458 157 T N 0.830 115.114 114.554 -0.450 0.000 2.737 157 T HA -0.121 4.231 4.350 0.003 0.000 0.265 157 T C 2.136 176.701 174.700 -0.223 0.000 1.038 157 T CA 1.075 62.910 62.100 -0.440 0.000 1.144 157 T CB -0.212 68.211 68.868 -0.742 0.000 0.866 157 T HN -0.024 nan 8.240 nan 0.000 0.434 158 V N 1.645 121.333 119.914 -0.377 0.000 2.332 158 V HA -0.260 3.862 4.120 0.003 0.000 0.248 158 V C 2.649 178.457 176.094 -0.476 0.000 1.055 158 V CA 1.710 63.647 62.300 -0.604 0.000 1.038 158 V CB -0.790 30.206 31.823 -1.379 0.000 0.651 158 V HN 0.500 nan 8.190 nan 0.000 0.450 159 Q N -1.483 118.140 119.800 -0.296 0.000 2.077 159 Q HA -0.306 4.036 4.340 0.003 0.000 0.206 159 Q C 2.072 178.071 176.000 -0.001 0.000 0.989 159 Q CA 2.529 58.319 55.803 -0.022 0.000 0.853 159 Q CB -0.322 28.457 28.738 0.069 0.000 0.907 159 Q HN 0.821 nan 8.270 nan 0.000 0.418 160 W N 1.052 122.247 121.300 -0.175 0.000 2.358 160 W HA -0.169 4.492 4.660 0.001 0.000 0.303 160 W C 1.470 177.920 176.519 -0.116 0.000 1.208 160 W CA 1.283 58.545 57.345 -0.139 0.000 1.274 160 W CB -0.277 29.076 29.460 -0.179 0.000 1.138 160 W HN 0.044 nan 8.180 nan 0.000 0.515 161 L N -0.014 121.061 121.223 -0.246 0.000 2.005 161 L HA -0.230 4.111 4.340 0.003 0.000 0.207 161 L C 2.613 179.287 176.870 -0.328 0.000 1.072 161 L CA 1.338 55.918 54.840 -0.433 0.000 0.744 161 L CB -1.148 40.756 42.059 -0.259 0.000 0.895 161 L HN 0.020 nan 8.230 nan 0.000 0.433 162 L N -0.499 120.599 121.223 -0.208 0.000 2.027 162 L HA -0.179 4.163 4.340 0.003 0.000 0.206 162 L C 2.174 178.979 176.870 -0.108 0.000 1.074 162 L CA 1.351 56.108 54.840 -0.138 0.000 0.745 162 L CB -0.447 41.572 42.059 -0.067 0.000 0.898 162 L HN 0.319 nan 8.230 nan 0.000 0.433 163 N N -0.620 118.024 118.700 -0.093 0.000 2.368 163 N HA -0.034 4.707 4.740 0.003 0.000 0.176 163 N C 1.435 176.897 175.510 -0.080 0.000 1.021 163 N CA 1.059 54.080 53.050 -0.048 0.000 0.888 163 N CB 0.375 38.860 38.487 -0.002 0.000 0.995 163 N HN 0.209 nan 8.380 nan 0.000 0.437 164 G N -1.479 107.207 108.800 -0.190 0.000 2.808 164 G HA2 -0.021 3.940 3.960 0.003 0.000 0.210 164 G HA3 -0.021 3.940 3.960 0.003 0.000 0.210 164 G C 1.317 176.038 174.900 -0.298 0.000 1.177 164 G CA 0.531 45.492 45.100 -0.233 0.000 0.853 164 G HN 0.227 nan 8.290 nan 0.000 0.625 165 T N 0.688 114.878 114.554 -0.608 0.000 2.643 165 T HA -0.206 4.146 4.350 0.003 0.000 0.264 165 T C 2.335 176.964 174.700 -0.118 0.000 1.045 165 T CA 1.416 63.253 62.100 -0.439 0.000 1.155 165 T CB -0.808 67.551 68.868 -0.849 0.000 0.863 165 T HN 0.330 nan 8.240 nan 0.000 0.420 166 c N 2.480 120.968 118.600 -0.186 0.000 2.367 166 c HA -0.080 4.491 4.570 0.003 0.000 0.276 166 c C -0.323 173.795 174.090 0.046 0.000 1.195 166 c CA 1.190 57.475 56.329 -0.073 0.000 1.756 166 c CB -1.390 41.046 42.510 -0.124 0.000 2.046 166 c HN 0.404 nan 8.230 nan 0.000 0.453 167 P HA -0.131 nan 4.420 nan 0.000 0.216 167 P C 1.590 178.951 177.300 0.102 0.000 1.150 167 P CA 1.687 64.824 63.100 0.061 0.000 0.837 167 P CB -0.271 31.453 31.700 0.041 0.000 0.786 168 Q N -1.960 117.921 119.800 0.135 0.000 2.050 168 Q HA -0.179 4.163 4.340 0.003 0.000 0.202 168 Q C 2.027 178.223 176.000 0.327 0.000 0.980 168 Q CA 1.262 57.202 55.803 0.229 0.000 0.840 168 Q CB -0.678 28.222 28.738 0.271 0.000 0.898 168 Q HN 0.198 nan 8.270 nan 0.000 0.424 169 F N 0.656 120.664 119.950 0.096 0.000 2.075 169 F HA -0.227 4.305 4.527 0.007 0.000 0.297 169 F C 2.069 177.817 175.800 -0.086 0.000 1.113 169 F CA 1.195 59.060 58.000 -0.226 0.000 1.218 169 F CB -0.301 38.405 39.000 -0.489 0.000 0.984 169 F HN -0.193 nan 8.300 nan 0.000 0.472 170 V N -0.755 119.209 119.914 0.084 0.000 2.469 170 V HA -0.303 3.819 4.120 0.003 0.000 0.251 170 V C 2.439 178.527 176.094 -0.010 0.000 1.064 170 V CA 1.983 64.307 62.300 0.041 0.000 1.066 170 V CB -1.065 30.828 31.823 0.117 0.000 0.667 170 V HN 0.333 nan 8.190 nan 0.000 0.461 171 S N 0.518 116.229 115.700 0.018 0.000 2.382 171 S HA -0.103 4.369 4.470 0.003 0.000 0.228 171 S C 2.073 176.657 174.600 -0.027 0.000 1.027 171 S CA 1.371 59.580 58.200 0.015 0.000 0.991 171 S CB -0.517 62.714 63.200 0.051 0.000 0.823 171 S HN 0.705 nan 8.310 nan 0.000 0.469 172 G N 1.243 110.010 108.800 -0.055 0.000 2.403 172 G HA2 -0.055 3.907 3.960 0.003 0.000 0.216 172 G HA3 -0.055 3.907 3.960 0.003 0.000 0.216 172 G C 1.349 176.151 174.900 -0.164 0.000 1.154 172 G CA 0.303 45.350 45.100 -0.088 0.000 0.784 172 G HN 0.397 nan 8.290 nan 0.000 0.538 173 L N -0.155 120.915 121.223 -0.254 0.000 2.017 173 L HA -0.010 4.332 4.340 0.003 0.000 0.208 173 L C 2.917 179.701 176.870 -0.143 0.000 1.073 173 L CA 0.677 55.429 54.840 -0.146 0.000 0.745 173 L CB -0.383 41.614 42.059 -0.103 0.000 0.894 173 L HN 0.183 nan 8.230 nan 0.000 0.432 174 L N -0.403 120.742 121.223 -0.130 0.000 2.079 174 L HA -0.264 4.078 4.340 0.003 0.000 0.210 174 L C 2.633 179.382 176.870 -0.201 0.000 1.081 174 L CA 1.434 56.173 54.840 -0.167 0.000 0.752 174 L CB -0.376 41.641 42.059 -0.071 0.000 0.896 174 L HN 0.362 nan 8.230 nan 0.000 0.433 175 E N -0.869 119.242 120.200 -0.147 0.000 2.051 175 E HA -0.207 4.145 4.350 0.003 0.000 0.189 175 E C 2.297 178.786 176.600 -0.186 0.000 0.979 175 E CA 1.184 57.503 56.400 -0.136 0.000 0.803 175 E CB 0.077 29.730 29.700 -0.079 0.000 0.761 175 E HN 0.253 nan 8.360 nan 0.000 0.451 176 S N -0.968 114.624 115.700 -0.180 0.000 2.428 176 S HA -0.014 4.457 4.470 0.003 0.000 0.230 176 S C 1.541 175.888 174.600 -0.420 0.000 1.014 176 S CA 1.098 59.197 58.200 -0.168 0.000 0.957 176 S CB 0.030 63.214 63.200 -0.027 0.000 0.784 176 S HN 0.379 nan 8.310 nan 0.000 0.499 177 G N 0.196 108.536 108.800 -0.768 0.000 3.393 177 G HA2 0.165 4.126 3.960 0.003 0.000 0.255 177 G HA3 0.165 4.126 3.960 0.003 0.000 0.255 177 G C 0.991 175.349 174.900 -0.903 0.000 1.097 177 G CA -0.165 43.982 45.100 -1.588 0.000 0.780 177 G HN 0.352 nan 8.290 nan 0.000 0.540 178 K N 1.993 122.072 120.400 -0.535 0.000 2.032 178 K HA -0.254 4.068 4.320 0.003 0.000 0.218 178 K C 2.896 179.320 176.600 -0.293 0.000 1.054 178 K CA 2.457 58.534 56.287 -0.350 0.000 0.941 178 K CB -0.286 32.080 32.500 -0.224 0.000 0.720 178 K HN 0.356 nan 8.250 nan 0.000 0.449 179 S N -0.059 115.488 115.700 -0.256 0.000 2.359 179 S HA -0.242 4.229 4.470 0.003 0.000 0.224 179 S C 2.114 176.630 174.600 -0.139 0.000 1.035 179 S CA 1.641 59.745 58.200 -0.160 0.000 1.018 179 S CB -0.563 62.561 63.200 -0.128 0.000 0.876 179 S HN 0.510 nan 8.310 nan 0.000 0.448 180 E N 0.270 120.333 120.200 -0.229 0.000 2.150 180 E HA -0.078 4.274 4.350 0.003 0.000 0.193 180 E C 1.925 178.526 176.600 0.002 0.000 0.985 180 E CA 0.778 57.111 56.400 -0.111 0.000 0.814 180 E CB -0.157 29.490 29.700 -0.088 0.000 0.752 180 E HN 0.455 nan 8.360 nan 0.000 0.466 181 L N 1.281 122.403 121.223 -0.169 0.000 2.131 181 L HA -0.088 4.254 4.340 0.003 0.000 0.206 181 L C 2.023 178.881 176.870 -0.021 0.000 1.087 181 L CA 1.598 56.340 54.840 -0.164 0.000 0.767 181 L CB -0.094 41.633 42.059 -0.554 0.000 0.917 181 L HN 0.075 nan 8.230 nan 0.000 0.441 182 K N -0.714 119.681 120.400 -0.009 0.000 2.372 182 K HA 0.049 4.371 4.320 0.003 0.000 0.200 182 K C 0.612 177.297 176.600 0.142 0.000 1.022 182 K CA -0.293 56.037 56.287 0.072 0.000 1.125 182 K CB 0.097 32.614 32.500 0.028 0.000 0.855 182 K HN 0.010 nan 8.250 nan 0.000 0.524 183 K N 1.898 122.438 120.400 0.234 0.000 2.414 183 K HA -0.016 4.306 4.320 0.003 0.000 0.272 183 K C -0.549 176.288 176.600 0.395 0.000 0.993 183 K CA 0.389 56.839 56.287 0.272 0.000 0.964 183 K CB 0.579 33.217 32.500 0.230 0.000 0.925 183 K HN 0.147 nan 8.250 nan 0.000 0.487 184 Q N 2.640 122.614 119.800 0.290 0.000 2.330 184 Q HA 0.336 4.678 4.340 0.003 0.000 0.269 184 Q C -1.219 174.956 176.000 0.291 0.000 1.022 184 Q CA -0.776 55.220 55.803 0.323 0.000 0.796 184 Q CB 2.222 31.093 28.738 0.222 0.000 1.271 184 Q HN 0.315 nan 8.270 nan 0.000 0.450 185 V N 2.935 123.065 119.914 0.361 0.000 2.444 185 V HA 0.331 4.453 4.120 0.003 0.000 0.294 185 V C -0.048 176.179 176.094 0.221 0.000 1.022 185 V CA -0.975 61.471 62.300 0.244 0.000 0.850 185 V CB 1.788 33.734 31.823 0.206 0.000 0.992 185 V HN 0.567 nan 8.190 nan 0.000 0.426 186 K N 6.110 126.608 120.400 0.164 0.000 2.350 186 K HA 0.318 4.640 4.320 0.003 0.000 0.279 186 K C -2.359 174.316 176.600 0.126 0.000 1.027 186 K CA -1.178 55.189 56.287 0.134 0.000 0.969 186 K CB 0.624 33.193 32.500 0.115 0.000 0.954 186 K HN 0.424 nan 8.250 nan 0.000 0.474 187 P HA 0.160 nan 4.420 nan 0.000 0.276 187 P C -1.031 176.368 177.300 0.165 0.000 1.261 187 P CA -0.427 62.777 63.100 0.173 0.000 0.800 187 P CB 0.898 32.659 31.700 0.100 0.000 1.066 188 K N 0.185 120.726 120.400 0.234 0.000 2.397 188 K HA 0.713 5.035 4.320 0.003 0.000 0.253 188 K C -0.937 175.878 176.600 0.358 0.000 0.932 188 K CA -0.754 55.687 56.287 0.257 0.000 0.795 188 K CB 2.695 35.346 32.500 0.252 0.000 1.159 188 K HN 0.547 nan 8.250 nan 0.000 0.424 189 A N 2.917 125.918 122.820 0.301 0.000 2.386 189 A HA 0.795 5.117 4.320 0.003 0.000 0.311 189 A C -1.749 176.079 177.584 0.407 0.000 1.068 189 A CA -0.723 51.462 52.037 0.246 0.000 0.743 189 A CB 0.680 19.696 19.000 0.026 0.000 1.258 189 A HN 0.824 nan 8.150 nan 0.000 0.429 190 W N 1.371 122.759 121.300 0.147 0.000 3.107 190 W HA 0.719 5.381 4.660 0.002 0.000 0.331 190 W C -2.115 174.583 176.519 0.298 0.000 1.204 190 W CA -1.043 56.408 57.345 0.177 0.000 1.184 190 W CB 0.742 30.280 29.460 0.130 0.000 1.421 190 W HN 0.543 nan 8.180 nan 0.000 0.544 191 L N 3.589 125.068 121.223 0.426 0.000 2.344 191 L HA 0.833 5.175 4.340 0.003 0.000 0.272 191 L C 0.502 177.684 176.870 0.520 0.000 1.035 191 L CA -0.815 54.292 54.840 0.445 0.000 0.807 191 L CB 1.599 43.962 42.059 0.507 0.000 1.237 191 L HN 0.716 nan 8.230 nan 0.000 0.442 192 S N 0.983 116.988 115.700 0.508 0.000 2.656 192 S HA 0.572 5.044 4.470 0.003 0.000 0.273 192 S C -1.112 173.723 174.600 0.393 0.000 1.168 192 S CA -1.056 57.410 58.200 0.444 0.000 0.817 192 S CB 2.155 65.679 63.200 0.541 0.000 1.146 192 S HN 0.660 nan 8.310 nan 0.000 0.475 193 R N 0.758 121.452 120.500 0.324 0.000 2.288 193 R HA 0.557 4.899 4.340 0.003 0.000 0.326 193 R C 0.491 176.889 176.300 0.165 0.000 0.959 193 R CA -0.274 55.981 56.100 0.259 0.000 0.834 193 R CB 0.682 31.174 30.300 0.320 0.000 1.157 193 R HN 0.941 nan 8.270 nan 0.000 0.470 194 G N 3.820 112.672 108.800 0.086 0.000 2.588 194 G HA2 0.287 4.249 3.960 0.003 0.000 0.278 194 G HA3 0.287 4.249 3.960 0.003 0.000 0.278 194 G C -2.290 172.633 174.900 0.039 0.000 1.307 194 G CA -1.086 44.053 45.100 0.066 0.000 1.016 194 G HN 0.444 nan 8.290 nan 0.000 0.503 195 P HA 0.147 nan 4.420 nan 0.000 0.266 195 P C -0.005 177.290 177.300 -0.007 0.000 1.195 195 P CA -0.084 63.027 63.100 0.019 0.000 0.768 195 P CB 0.908 32.619 31.700 0.018 0.000 0.838 196 S N 3.407 119.102 115.700 -0.007 0.000 2.498 196 S HA 0.177 4.649 4.470 0.003 0.000 0.281 196 S C -1.356 173.225 174.600 -0.032 0.000 1.265 196 S CA -0.955 57.229 58.200 -0.026 0.000 1.071 196 S CB -0.322 62.869 63.200 -0.016 0.000 0.894 196 S HN 0.273 nan 8.310 nan 0.000 0.491 197 P HA 0.235 nan 4.420 nan 0.000 0.255 197 P C 0.846 178.118 177.300 -0.046 0.000 1.248 197 P CA -0.029 63.041 63.100 -0.049 0.000 0.807 197 P CB -0.013 31.646 31.700 -0.068 0.000 1.150 198 G N 1.541 110.314 108.800 -0.044 0.000 2.928 198 G HA2 0.370 4.332 3.960 0.003 0.000 0.163 198 G HA3 0.370 4.332 3.960 0.003 0.000 0.163 198 G C -1.931 172.953 174.900 -0.026 0.000 1.573 198 G CA -0.460 44.617 45.100 -0.039 0.000 1.084 198 G HN 0.102 nan 8.290 nan 0.000 0.569 199 P HA 0.349 nan 4.420 nan 0.000 0.278 199 P C -0.387 176.897 177.300 -0.026 0.000 1.258 199 P CA -0.157 62.929 63.100 -0.023 0.000 0.811 199 P CB 1.388 33.079 31.700 -0.015 0.000 1.063 200 G N 1.503 110.287 108.800 -0.028 0.000 4.126 200 G HA2 0.236 4.198 3.960 0.003 0.000 0.282 200 G HA3 0.236 4.198 3.960 0.003 0.000 0.282 200 G C 0.189 175.063 174.900 -0.045 0.000 1.221 200 G CA -0.513 44.569 45.100 -0.029 0.000 1.527 200 G HN 0.307 nan 8.290 nan 0.000 0.612 201 R N 0.568 121.034 120.500 -0.055 0.000 2.604 201 R HA 0.550 4.892 4.340 0.003 0.000 0.287 201 R C -1.014 175.227 176.300 -0.099 0.000 0.970 201 R CA -0.767 55.283 56.100 -0.083 0.000 0.946 201 R CB 2.415 32.663 30.300 -0.085 0.000 1.127 201 R HN 0.245 nan 8.270 nan 0.000 0.473 202 L N 2.637 123.770 121.223 -0.150 0.000 2.334 202 L HA 0.440 4.782 4.340 0.003 0.000 0.276 202 L C -1.096 175.617 176.870 -0.262 0.000 1.014 202 L CA -1.131 53.596 54.840 -0.189 0.000 0.815 202 L CB 1.768 43.685 42.059 -0.236 0.000 1.268 202 L HN 0.398 nan 8.230 nan 0.000 0.428 203 L N 5.136 126.219 121.223 -0.233 0.000 2.277 203 L HA 0.468 4.810 4.340 0.003 0.000 0.284 203 L C -0.916 175.745 176.870 -0.347 0.000 1.028 203 L CA -0.008 54.676 54.840 -0.260 0.000 0.835 203 L CB 0.911 42.883 42.059 -0.145 0.000 1.215 203 L HN 0.413 nan 8.230 nan 0.000 0.425 204 L N 5.687 126.572 121.223 -0.564 0.000 2.307 204 L HA 0.625 4.966 4.340 0.003 0.000 0.282 204 L C -0.664 176.031 176.870 -0.292 0.000 1.051 204 L CA -0.908 53.510 54.840 -0.704 0.000 0.804 204 L CB 1.562 42.792 42.059 -1.382 0.000 1.197 204 L HN 0.245 nan 8.230 nan 0.000 0.431 205 V N 2.003 121.953 119.914 0.061 0.000 2.483 205 V HA 0.205 4.326 4.120 0.003 0.000 0.297 205 V C -0.467 175.759 176.094 0.219 0.000 1.027 205 V CA -0.584 61.784 62.300 0.114 0.000 0.855 205 V CB 1.998 33.780 31.823 -0.068 0.000 0.995 205 V HN 0.921 nan 8.190 nan 0.000 0.424 206 c N 6.704 125.376 118.600 0.120 0.000 2.239 206 c HA 0.504 5.076 4.570 0.003 0.000 0.325 206 c C 0.280 174.078 174.090 -0.486 0.000 1.231 206 c CA -0.413 55.783 56.329 -0.222 0.000 1.652 206 c CB -1.093 41.048 42.510 -0.614 0.000 2.284 206 c HN 0.897 nan 8.230 nan 0.000 0.499 207 H N 4.447 123.160 119.070 -0.596 0.000 2.527 207 H HA 0.476 5.034 4.556 0.003 0.000 0.321 207 H C -0.521 174.344 175.328 -0.772 0.000 1.087 207 H CA -0.316 55.195 56.048 -0.895 0.000 1.337 207 H CB 1.392 30.129 29.762 -1.708 0.000 1.440 207 H HN 0.466 nan 8.280 nan 0.000 0.490 208 V N 2.624 122.269 119.914 -0.449 0.000 2.483 208 V HA 0.267 4.388 4.120 0.003 0.000 0.297 208 V C 0.019 176.209 176.094 0.160 0.000 1.027 208 V CA -0.558 61.669 62.300 -0.122 0.000 0.855 208 V CB 1.656 33.383 31.823 -0.159 0.000 0.995 208 V HN 0.730 nan 8.190 nan 0.000 0.424 209 S N 2.569 118.531 115.700 0.437 0.000 2.549 209 S HA 0.772 5.244 4.470 0.003 0.000 0.280 209 S C 0.487 175.340 174.600 0.420 0.000 1.109 209 S CA 0.527 59.063 58.200 0.559 0.000 0.905 209 S CB 1.738 65.413 63.200 0.792 0.000 1.081 209 S HN 1.977 nan 8.310 nan 0.000 0.477 210 G N 2.277 111.229 108.800 0.253 0.000 2.148 210 G HA2 -0.144 3.818 3.960 0.003 0.000 0.203 210 G HA3 -0.144 3.818 3.960 0.003 0.000 0.203 210 G C -0.219 174.775 174.900 0.158 0.000 0.993 210 G CA 0.131 45.325 45.100 0.157 0.000 0.661 210 G HN 1.206 nan 8.290 nan 0.000 0.518 211 F N -0.344 119.671 119.950 0.108 0.000 2.397 211 F HA 0.867 5.395 4.527 0.003 0.000 0.331 211 F C -0.290 175.679 175.800 0.281 0.000 1.090 211 F CA -2.485 55.506 58.000 -0.015 0.000 1.065 211 F CB 1.067 39.815 39.000 -0.421 0.000 1.184 211 F HN 0.185 nan 8.300 nan 0.000 0.499 212 Y N 3.940 124.424 120.300 0.308 0.000 2.442 212 Y HA 0.518 5.070 4.550 0.002 0.000 0.330 212 Y C -2.979 173.253 175.900 0.552 0.000 1.100 212 Y CA -2.353 56.006 58.100 0.433 0.000 1.034 212 Y CB 2.390 41.000 38.460 0.250 0.000 1.285 212 Y HN 0.530 nan 8.280 nan 0.000 0.440 213 P HA 0.240 nan 4.420 nan 0.000 0.306 213 P C -0.055 177.378 177.300 0.222 0.000 1.309 213 P CA -0.241 62.677 63.100 -0.304 0.000 0.759 213 P CB 1.543 32.997 31.700 -0.411 0.000 1.314 214 K N -0.493 119.874 120.400 -0.055 0.000 2.063 214 K HA -0.035 4.287 4.320 0.003 0.000 0.208 214 K C -1.236 175.345 176.600 -0.031 0.000 1.048 214 K CA 1.217 57.259 56.287 -0.408 0.000 0.928 214 K CB -1.698 30.268 32.500 -0.889 0.000 0.713 214 K HN 0.447 nan 8.250 nan 0.000 0.442 215 P HA 0.015 nan 4.420 nan 0.000 0.271 215 P C -1.163 176.129 177.300 -0.012 0.000 1.220 215 P CA 0.163 63.229 63.100 -0.056 0.000 0.768 215 P CB 1.482 33.120 31.700 -0.104 0.000 0.848 216 V N 4.341 124.241 119.914 -0.024 0.000 3.216 216 V HA 0.680 4.802 4.120 0.003 0.000 0.302 216 V C -2.109 173.987 176.094 0.003 0.000 1.286 216 V CA -0.711 61.554 62.300 -0.058 0.000 1.048 216 V CB 2.316 33.932 31.823 -0.344 0.000 1.081 216 V HN 0.586 nan 8.190 nan 0.000 0.442 217 W N 4.047 125.230 121.300 -0.195 0.000 2.715 217 W HA 0.797 5.459 4.660 0.002 0.000 0.331 217 W C -1.741 174.659 176.519 -0.199 0.000 1.031 217 W CA -0.339 56.904 57.345 -0.169 0.000 1.237 217 W CB 1.927 31.306 29.460 -0.136 0.000 1.378 217 W HN 0.480 nan 8.180 nan 0.000 0.454 218 V N 6.095 125.598 119.914 -0.685 0.000 2.623 218 V HA 0.564 4.686 4.120 0.003 0.000 0.304 218 V C -0.758 174.769 176.094 -0.945 0.000 1.054 218 V CA -1.088 60.822 62.300 -0.650 0.000 0.882 218 V CB 1.865 33.405 31.823 -0.471 0.000 1.002 218 V HN 0.460 nan 8.190 nan 0.000 0.424 219 K N 2.748 122.639 120.400 -0.849 0.000 2.562 219 K HA 0.450 4.772 4.320 0.003 0.000 0.267 219 K C -1.873 174.491 176.600 -0.394 0.000 0.938 219 K CA -0.640 55.263 56.287 -0.641 0.000 0.840 219 K CB 1.863 33.895 32.500 -0.779 0.000 1.390 219 K HN 0.555 nan 8.250 nan 0.000 0.428 220 W N 4.464 125.643 121.300 -0.203 0.000 2.218 220 W HA 0.412 5.074 4.660 0.004 0.000 0.326 220 W C 0.053 176.534 176.519 -0.063 0.000 1.276 220 W CA -0.124 57.149 57.345 -0.121 0.000 1.210 220 W CB 0.789 30.171 29.460 -0.130 0.000 1.143 220 W HN 0.205 nan 8.180 nan 0.000 0.563 221 M N 2.787 122.540 119.600 0.256 0.000 2.470 221 M HA 0.330 4.811 4.480 0.003 0.000 0.285 221 M C -0.641 175.771 176.300 0.186 0.000 1.213 221 M CA -1.051 54.353 55.300 0.173 0.000 0.901 221 M CB 2.831 35.507 32.600 0.127 0.000 1.718 221 M HN 0.311 nan 8.290 nan 0.000 0.469 222 R N 1.218 121.803 120.500 0.142 0.000 2.278 222 R HA 0.559 4.901 4.340 0.003 0.000 0.322 222 R C 0.463 176.836 176.300 0.122 0.000 1.058 222 R CA 0.876 57.058 56.100 0.136 0.000 0.991 222 R CB 0.490 30.849 30.300 0.098 0.000 1.140 222 R HN 0.964 nan 8.270 nan 0.000 0.518 223 G N 2.144 111.033 108.800 0.147 0.000 2.543 223 G HA2 -0.486 3.476 3.960 0.003 0.000 0.286 223 G HA3 -0.486 3.476 3.960 0.003 0.000 0.286 223 G C 0.474 175.438 174.900 0.106 0.000 1.153 223 G CA 0.391 45.568 45.100 0.128 0.000 0.968 223 G HN 0.621 nan 8.290 nan 0.000 0.544 224 E N 0.253 120.501 120.200 0.079 0.000 2.474 224 E HA 0.594 4.946 4.350 0.003 0.000 0.195 224 E C 1.401 178.039 176.600 0.065 0.000 1.039 224 E CA 1.986 58.424 56.400 0.063 0.000 0.881 224 E CB -0.361 29.363 29.700 0.041 0.000 0.970 224 E HN 1.927 nan 8.360 nan 0.000 0.486 225 Q N 0.700 120.545 119.800 0.074 0.000 2.257 225 Q HA 0.522 4.863 4.340 0.003 0.000 0.255 225 Q C -0.166 175.890 176.000 0.094 0.000 0.920 225 Q CA -0.610 55.237 55.803 0.072 0.000 0.927 225 Q CB 0.051 28.824 28.738 0.058 0.000 1.229 225 Q HN 0.658 nan 8.270 nan 0.000 0.433 226 E N 1.655 121.915 120.200 0.101 0.000 2.383 226 E HA 0.124 4.475 4.350 0.003 0.000 0.264 226 E C -0.535 176.112 176.600 0.078 0.000 1.050 226 E CA -0.447 56.021 56.400 0.114 0.000 0.896 226 E CB 0.769 30.549 29.700 0.134 0.000 0.982 226 E HN 0.554 nan 8.360 nan 0.000 0.424 227 Q N 1.918 121.764 119.800 0.077 0.000 2.503 227 Q HA 0.110 4.452 4.340 0.003 0.000 0.227 227 Q C -0.277 175.734 176.000 0.019 0.000 1.109 227 Q CA -0.201 55.630 55.803 0.047 0.000 0.922 227 Q CB 0.677 29.450 28.738 0.059 0.000 1.249 227 Q HN 0.589 nan 8.270 nan 0.000 0.530 228 Q N 0.402 120.208 119.800 0.010 0.000 2.244 228 Q HA 0.418 4.760 4.340 0.003 0.000 0.278 228 Q C 1.086 177.072 176.000 -0.023 0.000 1.093 228 Q CA 0.607 56.407 55.803 -0.005 0.000 0.916 228 Q CB 0.170 28.907 28.738 -0.001 0.000 1.159 228 Q HN 0.908 nan 8.270 nan 0.000 0.384 229 G N 1.248 110.028 108.800 -0.033 0.000 2.336 229 G HA2 -0.154 3.808 3.960 0.003 0.000 0.194 229 G HA3 -0.154 3.808 3.960 0.003 0.000 0.194 229 G C 0.571 175.436 174.900 -0.059 0.000 0.999 229 G CA -0.012 45.058 45.100 -0.050 0.000 0.669 229 G HN 1.137 nan 8.290 nan 0.000 0.482 230 T N 2.354 116.885 114.554 -0.038 0.000 2.793 230 T HA 0.514 4.866 4.350 0.003 0.000 0.289 230 T C 0.527 175.201 174.700 -0.043 0.000 0.956 230 T CA 1.214 63.308 62.100 -0.010 0.000 1.177 230 T CB 1.110 70.008 68.868 0.050 0.000 0.897 230 T HN 1.071 nan 8.240 nan 0.000 0.533 231 Q N 5.426 125.198 119.800 -0.046 0.000 2.390 231 Q HA 0.419 4.761 4.340 0.003 0.000 0.249 231 Q C -2.497 173.460 176.000 -0.072 0.000 0.996 231 Q CA -2.253 53.513 55.803 -0.062 0.000 0.899 231 Q CB -0.086 28.617 28.738 -0.059 0.000 1.216 231 Q HN 0.495 nan 8.270 nan 0.000 0.465 232 P HA 0.419 nan 4.420 nan 0.000 0.274 232 P C 0.243 177.484 177.300 -0.098 0.000 1.237 232 P CA 0.222 63.241 63.100 -0.136 0.000 0.793 232 P CB 1.331 32.920 31.700 -0.185 0.000 0.977 233 G N 0.880 109.622 108.800 -0.096 0.000 2.532 233 G HA2 0.231 4.193 3.960 0.003 0.000 0.291 233 G HA3 0.231 4.193 3.960 0.003 0.000 0.291 233 G C -0.643 174.237 174.900 -0.034 0.000 1.349 233 G CA -0.553 44.517 45.100 -0.050 0.000 1.038 233 G HN 0.407 nan 8.290 nan 0.000 0.518 234 D N -0.194 120.209 120.400 0.006 0.000 2.372 234 D HA 0.107 4.748 4.640 0.003 0.000 0.243 234 D C 0.383 176.718 176.300 0.059 0.000 1.121 234 D CA 0.355 54.369 54.000 0.023 0.000 0.898 234 D CB 1.664 42.492 40.800 0.047 0.000 1.202 234 D HN 0.098 nan 8.370 nan 0.000 0.428 235 I N 2.376 122.976 120.570 0.051 0.000 2.421 235 I HA -0.047 4.125 4.170 0.003 0.000 0.291 235 I C -0.162 176.111 176.117 0.259 0.000 1.089 235 I CA -0.377 60.999 61.300 0.128 0.000 1.354 235 I CB 0.218 38.224 38.000 0.010 0.000 1.413 235 I HN -0.004 nan 8.210 nan 0.000 0.513 236 L N 10.148 131.595 121.223 0.372 0.000 2.325 236 L HA 0.505 4.846 4.340 0.003 0.000 0.279 236 L C -2.072 175.058 176.870 0.434 0.000 1.054 236 L CA -2.456 52.620 54.840 0.393 0.000 0.804 236 L CB 0.768 43.056 42.059 0.382 0.000 1.200 236 L HN 0.319 nan 8.230 nan 0.000 0.436 237 P HA 0.163 nan 4.420 nan 0.000 0.280 237 P C -0.915 176.330 177.300 -0.092 0.000 1.244 237 P CA -0.430 62.626 63.100 -0.074 0.000 0.784 237 P CB 0.870 32.521 31.700 -0.081 0.000 0.913 238 N N 1.280 119.852 118.700 -0.214 0.000 2.482 238 N HA 0.253 4.995 4.740 0.003 0.000 0.279 238 N C 1.394 176.802 175.510 -0.170 0.000 1.182 238 N CA -0.521 52.442 53.050 -0.145 0.000 0.969 238 N CB 1.001 39.416 38.487 -0.119 0.000 1.201 238 N HN 0.339 nan 8.380 nan 0.000 0.523 239 A N 0.343 123.098 122.820 -0.109 0.000 2.019 239 A HA -0.158 4.164 4.320 0.003 0.000 0.219 239 A C 0.923 178.441 177.584 -0.111 0.000 1.164 239 A CA 1.464 53.445 52.037 -0.094 0.000 0.644 239 A CB -0.327 18.634 19.000 -0.065 0.000 0.805 239 A HN 0.742 nan 8.150 nan 0.000 0.449 240 D N -1.055 119.270 120.400 -0.125 0.000 2.395 240 D HA 0.103 4.745 4.640 0.003 0.000 0.226 240 D C 0.128 176.324 176.300 -0.173 0.000 1.146 240 D CA 0.354 54.279 54.000 -0.125 0.000 0.830 240 D CB -0.678 40.062 40.800 -0.099 0.000 0.958 240 D HN 0.553 nan 8.370 nan 0.000 0.501 241 E N -0.822 119.240 120.200 -0.230 0.000 3.496 241 E HA -0.202 4.150 4.350 0.003 0.000 0.300 241 E C -0.097 176.266 176.600 -0.396 0.000 0.877 241 E CA 1.097 57.316 56.400 -0.302 0.000 1.050 241 E CB -2.059 27.554 29.700 -0.144 0.000 1.532 241 E HN 0.679 nan 8.360 nan 0.000 0.447 242 T N -2.628 111.704 114.554 -0.370 0.000 2.862 242 T HA 0.533 4.885 4.350 0.003 0.000 0.276 242 T C 0.081 174.393 174.700 -0.646 0.000 0.974 242 T CA -0.608 61.285 62.100 -0.345 0.000 0.966 242 T CB 0.981 69.771 68.868 -0.130 0.000 1.072 242 T HN 0.246 nan 8.240 nan 0.000 0.538 243 W N -0.674 120.347 121.300 -0.464 0.000 2.799 243 W HA 0.653 5.314 4.660 0.002 0.000 0.349 243 W C -0.975 175.243 176.519 -0.502 0.000 1.100 243 W CA -1.092 55.896 57.345 -0.595 0.000 1.174 243 W CB 1.271 30.205 29.460 -0.876 0.000 1.427 243 W HN 0.817 nan 8.180 nan 0.000 0.547 244 Y N 1.899 122.242 120.300 0.072 0.000 2.512 244 Y HA 0.764 5.315 4.550 0.002 0.000 0.348 244 Y C -1.856 174.229 175.900 0.308 0.000 0.990 244 Y CA -1.401 56.836 58.100 0.228 0.000 1.033 244 Y CB 1.423 39.990 38.460 0.178 0.000 1.259 244 Y HN 0.365 nan 8.280 nan 0.000 0.461 245 L N 5.345 126.209 121.223 -0.598 0.000 2.472 245 L HA 0.604 4.946 4.340 0.003 0.000 0.260 245 L C -1.595 174.809 176.870 -0.777 0.000 0.963 245 L CA -0.790 53.760 54.840 -0.483 0.000 0.829 245 L CB 2.296 44.268 42.059 -0.144 0.000 1.348 245 L HN 0.798 nan 8.230 nan 0.000 0.408 246 R N 3.375 123.602 120.500 -0.455 0.000 2.407 246 R HA 0.817 5.158 4.340 0.003 0.000 0.298 246 R C -1.369 174.788 176.300 -0.238 0.000 1.166 246 R CA -0.358 55.517 56.100 -0.376 0.000 1.006 246 R CB 1.136 31.333 30.300 -0.171 0.000 1.145 246 R HN 0.793 nan 8.270 nan 0.000 0.538 247 A N 3.107 125.780 122.820 -0.244 0.000 2.276 247 A HA 0.416 4.737 4.320 0.003 0.000 0.300 247 A C 0.059 177.709 177.584 0.109 0.000 1.235 247 A CA -0.449 51.523 52.037 -0.109 0.000 0.867 247 A CB 0.760 19.633 19.000 -0.212 0.000 1.137 247 A HN 0.748 nan 8.150 nan 0.000 0.527 248 T N 0.439 115.030 114.554 0.063 0.000 2.945 248 T HA 0.738 5.090 4.350 0.003 0.000 0.286 248 T C -0.427 174.199 174.700 -0.124 0.000 1.025 248 T CA -0.794 61.303 62.100 -0.004 0.000 1.039 248 T CB 1.287 70.107 68.868 -0.080 0.000 1.068 248 T HN 0.588 nan 8.240 nan 0.000 0.497 249 L N 1.522 122.499 121.223 -0.410 0.000 2.516 249 L HA 0.384 4.726 4.340 0.003 0.000 0.267 249 L C -1.631 174.970 176.870 -0.448 0.000 0.957 249 L CA -0.763 53.777 54.840 -0.499 0.000 0.860 249 L CB 2.136 43.674 42.059 -0.869 0.000 1.265 249 L HN 0.817 nan 8.230 nan 0.000 0.403 250 D N 3.837 124.060 120.400 -0.295 0.000 2.428 250 D HA 0.346 4.988 4.640 0.003 0.000 0.221 250 D C -1.086 175.072 176.300 -0.237 0.000 1.123 250 D CA 0.147 53.998 54.000 -0.247 0.000 0.869 250 D CB 1.468 42.169 40.800 -0.165 0.000 1.032 250 D HN 0.162 nan 8.370 nan 0.000 0.506 251 V N 4.854 124.600 119.914 -0.279 0.000 2.628 251 V HA 0.442 4.563 4.120 0.003 0.000 0.306 251 V C 0.003 175.988 176.094 -0.182 0.000 1.045 251 V CA -0.729 61.431 62.300 -0.234 0.000 0.905 251 V CB 2.103 33.753 31.823 -0.288 0.000 0.997 251 V HN 0.347 nan 8.190 nan 0.000 0.436 252 V N 6.447 126.285 119.914 -0.128 0.000 3.237 252 V HA 0.560 4.682 4.120 0.003 0.000 0.305 252 V C 1.093 177.137 176.094 -0.085 0.000 1.096 252 V CA 1.203 63.447 62.300 -0.092 0.000 1.130 252 V CB 0.925 32.709 31.823 -0.065 0.000 1.048 252 V HN 2.020 nan 8.190 nan 0.000 0.484 253 A N 2.455 125.241 122.820 -0.058 0.000 5.691 253 A HA 0.221 4.542 4.320 0.003 0.000 0.271 253 A C 1.284 178.843 177.584 -0.041 0.000 2.133 253 A CA 0.901 52.917 52.037 -0.036 0.000 0.713 253 A CB -1.869 17.120 19.000 -0.020 0.000 1.115 253 A HN 2.913 nan 8.150 nan 0.000 0.356 254 G N -3.198 105.598 108.800 -0.008 0.000 2.464 254 G HA2 0.538 4.499 3.960 0.003 0.000 0.216 254 G HA3 0.538 4.499 3.960 0.003 0.000 0.216 254 G C 0.595 175.512 174.900 0.028 0.000 1.186 254 G CA 1.417 46.531 45.100 0.023 0.000 1.010 254 G HN 2.931 nan 8.290 nan 0.000 0.585 255 E N -0.195 120.020 120.200 0.026 0.000 2.344 255 E HA 0.716 5.068 4.350 0.003 0.000 0.270 255 E C 0.476 177.063 176.600 -0.022 0.000 1.021 255 E CA 0.851 57.267 56.400 0.026 0.000 0.887 255 E CB 0.865 30.584 29.700 0.031 0.000 0.997 255 E HN 2.283 nan 8.360 nan 0.000 0.429 256 A N 1.135 123.932 122.820 -0.038 0.000 2.312 256 A HA 0.841 5.163 4.320 0.003 0.000 0.326 256 A C 0.661 178.247 177.584 0.003 0.000 1.172 256 A CA 0.153 52.202 52.037 0.020 0.000 0.821 256 A CB 0.412 19.433 19.000 0.036 0.000 1.166 256 A HN 2.500 nan 8.150 nan 0.000 0.493 257 A N 0.797 123.731 122.820 0.191 0.000 1.758 257 A HA 0.420 4.742 4.320 0.003 0.000 0.226 257 A C 1.505 179.212 177.584 0.205 0.000 1.327 257 A CA 1.269 53.465 52.037 0.264 0.000 0.681 257 A CB -1.551 17.568 19.000 0.199 0.000 1.173 257 A HN 3.144 nan 8.150 nan 0.000 0.234 258 G N -0.946 108.010 108.800 0.260 0.000 2.130 258 G HA2 0.134 4.096 3.960 0.003 0.000 0.216 258 G HA3 0.134 4.096 3.960 0.003 0.000 0.216 258 G C -0.155 174.902 174.900 0.263 0.000 0.999 258 G CA 0.470 45.705 45.100 0.226 0.000 0.686 258 G HN 1.990 nan 8.290 nan 0.000 0.515 259 L N 0.892 122.310 121.223 0.325 0.000 2.331 259 L HA 0.897 5.239 4.340 0.003 0.000 0.275 259 L C 0.154 177.310 176.870 0.476 0.000 1.022 259 L CA -0.531 54.505 54.840 0.326 0.000 0.812 259 L CB 2.189 44.357 42.059 0.181 0.000 1.257 259 L HN 0.245 nan 8.230 nan 0.000 0.435 260 S N 2.606 118.552 115.700 0.409 0.000 2.619 260 S HA 0.368 4.840 4.470 0.003 0.000 0.280 260 S C -1.051 173.524 174.600 -0.041 0.000 1.150 260 S CA -0.616 57.684 58.200 0.167 0.000 0.978 260 S CB 0.811 63.992 63.200 -0.032 0.000 1.041 260 S HN 0.818 nan 8.310 nan 0.000 0.485 261 c N 5.593 123.906 118.600 -0.478 0.000 2.499 261 c HA 0.706 5.277 4.570 0.003 0.000 0.386 261 c C 0.229 174.029 174.090 -0.484 0.000 1.293 261 c CA -0.330 55.462 56.329 -0.895 0.000 1.884 261 c CB -0.676 40.965 42.510 -1.448 0.000 2.509 261 c HN 0.970 nan 8.230 nan 0.000 0.566 262 R N 4.246 124.535 120.500 -0.351 0.000 2.437 262 R HA 0.712 5.054 4.340 0.003 0.000 0.310 262 R C -1.430 174.817 176.300 -0.087 0.000 0.955 262 R CA -0.405 55.614 56.100 -0.135 0.000 0.851 262 R CB 1.446 31.788 30.300 0.069 0.000 1.161 262 R HN 0.698 nan 8.270 nan 0.000 0.446 263 V N 4.834 124.709 119.914 -0.064 0.000 2.417 263 V HA 0.423 4.545 4.120 0.003 0.000 0.291 263 V C -0.491 175.633 176.094 0.049 0.000 1.024 263 V CA -0.777 61.494 62.300 -0.049 0.000 0.861 263 V CB 1.726 33.473 31.823 -0.126 0.000 0.985 263 V HN 0.703 nan 8.190 nan 0.000 0.436 264 K N 4.402 124.880 120.400 0.130 0.000 2.450 264 K HA 0.565 4.887 4.320 0.003 0.000 0.257 264 K C -0.931 175.717 176.600 0.079 0.000 0.953 264 K CA -0.667 55.677 56.287 0.095 0.000 0.844 264 K CB 1.994 34.537 32.500 0.072 0.000 1.103 264 K HN 0.783 nan 8.250 nan 0.000 0.429 265 H N 0.371 119.408 119.070 -0.055 0.000 2.941 265 H HA 0.179 4.737 4.556 0.002 0.000 0.344 265 H C 0.074 175.393 175.328 -0.015 0.000 1.235 265 H CA -0.401 55.611 56.048 -0.059 0.000 1.149 265 H CB 2.258 31.972 29.762 -0.081 0.000 1.885 265 H HN 0.601 nan 8.280 nan 0.000 0.558 266 S N 0.366 115.799 115.700 -0.444 0.000 2.710 266 S HA 0.047 4.519 4.470 0.003 0.000 0.224 266 S C 1.041 175.668 174.600 0.044 0.000 0.948 266 S CA 0.131 58.217 58.200 -0.189 0.000 0.949 266 S CB 0.027 63.065 63.200 -0.270 0.000 0.778 266 S HN 0.394 nan 8.310 nan 0.000 0.498 267 S N 1.629 117.480 115.700 0.251 0.000 2.336 267 S HA 0.225 4.696 4.470 0.003 0.000 0.216 267 S C 0.669 175.356 174.600 0.145 0.000 1.032 267 S CA 0.526 58.888 58.200 0.270 0.000 0.973 267 S CB -0.468 62.934 63.200 0.336 0.000 0.888 267 S HN 0.581 nan 8.310 nan 0.000 0.455 268 L N 1.691 122.978 121.223 0.108 0.000 2.991 268 L HA -0.094 4.247 4.340 0.003 0.000 0.650 268 L C -1.260 175.644 176.870 0.056 0.000 1.327 268 L CA 0.265 55.163 54.840 0.097 0.000 1.153 268 L CB -1.719 40.432 42.059 0.153 0.000 1.914 268 L HN 0.271 nan 8.230 nan 0.000 0.856 269 E N 0.976 121.197 120.200 0.035 0.000 1.972 269 E HA 0.495 4.847 4.350 0.003 0.000 0.292 269 E C 1.428 178.026 176.600 -0.004 0.000 1.193 269 E CA 0.885 57.292 56.400 0.011 0.000 1.228 269 E CB -0.211 29.495 29.700 0.011 0.000 1.167 269 E HN 0.653 nan 8.360 nan 0.000 0.479 270 G N 1.256 110.048 108.800 -0.014 0.000 2.196 270 G HA2 -0.423 3.538 3.960 0.003 0.000 0.268 270 G HA3 -0.423 3.538 3.960 0.003 0.000 0.268 270 G C 0.653 175.541 174.900 -0.020 0.000 0.975 270 G CA 0.522 45.603 45.100 -0.032 0.000 0.648 270 G HN 0.639 nan 8.290 nan 0.000 0.538 271 Q N 0.792 120.592 119.800 -0.000 0.000 3.027 271 Q HA 0.513 4.854 4.340 0.003 0.000 0.260 271 Q C 0.311 176.317 176.000 0.010 0.000 1.379 271 Q CA 0.385 56.192 55.803 0.006 0.000 1.038 271 Q CB -0.331 28.417 28.738 0.017 0.000 1.578 271 Q HN 0.565 nan 8.270 nan 0.000 0.571 272 D N 0.622 121.021 120.400 -0.002 0.000 2.478 272 D HA 0.093 4.735 4.640 0.003 0.000 0.234 272 D C 0.140 176.436 176.300 -0.006 0.000 1.154 272 D CA 0.208 54.205 54.000 -0.004 0.000 0.874 272 D CB 0.774 41.566 40.800 -0.014 0.000 1.198 272 D HN 0.639 nan 8.370 nan 0.000 0.455 273 I N 1.745 122.307 120.570 -0.015 0.000 2.337 273 I HA 0.095 4.267 4.170 0.003 0.000 0.291 273 I C -0.238 175.829 176.117 -0.084 0.000 1.046 273 I CA -0.568 60.715 61.300 -0.028 0.000 1.324 273 I CB 0.678 38.670 38.000 -0.013 0.000 1.409 273 I HN -0.081 nan 8.210 nan 0.000 0.494 274 V N 7.813 127.663 119.914 -0.106 0.000 2.435 274 V HA 0.515 4.636 4.120 0.003 0.000 0.290 274 V C -0.086 175.823 176.094 -0.309 0.000 1.030 274 V CA -0.629 61.523 62.300 -0.247 0.000 0.881 274 V CB 1.799 33.467 31.823 -0.259 0.000 0.983 274 V HN 0.484 nan 8.190 nan 0.000 0.445 275 L N 4.759 125.733 121.223 -0.415 0.000 2.409 275 L HA 0.576 4.918 4.340 0.003 0.000 0.272 275 L C -1.386 175.319 176.870 -0.275 0.000 0.980 275 L CA -0.518 54.173 54.840 -0.247 0.000 0.826 275 L CB 2.034 44.053 42.059 -0.065 0.000 1.268 275 L HN 0.552 nan 8.230 nan 0.000 0.407 276 Y N 1.169 121.557 120.300 0.146 0.000 2.361 276 Y HA 0.271 4.823 4.550 0.003 0.000 0.332 276 Y C -0.190 176.028 175.900 0.529 0.000 1.101 276 Y CA -0.369 57.901 58.100 0.284 0.000 1.137 276 Y CB 1.688 40.225 38.460 0.129 0.000 1.207 276 Y HN 0.521 nan 8.280 nan 0.000 0.463 277 W N 6.537 128.144 121.300 0.512 0.000 2.322 277 W HA 0.163 4.825 4.660 0.003 0.000 0.307 277 W C -0.799 175.925 176.519 0.342 0.000 1.220 277 W CA -0.353 57.255 57.345 0.438 0.000 1.210 277 W CB 0.668 30.328 29.460 0.332 0.000 1.223 277 W HN 0.670 nan 8.180 nan 0.000 0.511 278 H N 3.628 122.597 119.070 -0.168 0.000 2.638 278 H HA 0.295 4.853 4.556 0.003 0.000 0.303 278 H C -1.442 173.657 175.328 -0.382 0.000 1.034 278 H CA -0.651 55.011 56.048 -0.643 0.000 1.225 278 H CB 0.224 29.232 29.762 -1.257 0.000 1.394 278 H HN 0.422 nan 8.280 nan 0.000 0.477 279 H N 5.043 124.158 119.070 0.074 0.000 2.675 279 H HA 0.221 4.778 4.556 0.003 0.000 0.258 279 H C -0.019 175.419 175.328 0.184 0.000 1.271 279 H CA -0.409 55.692 56.048 0.088 0.000 1.462 279 H CB 0.331 30.162 29.762 0.115 0.000 1.467 279 H HN 0.827 nan 8.280 nan 0.000 0.501 280 H N 0.000 119.099 119.070 0.049 0.000 2.539 280 H HA 0.000 4.558 4.556 0.003 0.000 0.296 280 H CA 0.000 56.106 56.048 0.097 0.000 1.023 280 H CB 0.000 29.813 29.762 0.084 0.000 1.292 280 H HN 0.000 nan 8.280 nan 0.000 0.496