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 1so0_1_D DATA FIRST_RESID 1 DATA SEQUENCE MASVTRAVFG ELPSGGGTVE KFQLQSDLLR VDIISWGCTI TALEVKDRQG DATA SEQUENCE RASDVVLGFA ELEGYLQKQP YFGAVIGRVA NRIAKGTFKV DGKEYHLAIN DATA SEQUENCE KEPNSLHGGV RGFDKVLWTP RVLSNGVQFS RISPDGEEGY PGELKVWVTY DATA SEQUENCE TLDGGELIVN YRAQASQATP VNLTNHSYFN LAGQASPNIN DHEVTIEADT DATA SEQUENCE YLPVDETLIP TGEVAPVQGT AFDLRKPVEL GKHLQDFHLN GFDHNFCLKG DATA SEQUENCE SKEKHFCARV HHAASGRVLE VYTTQPGVQF YTGNFLDGTL KGKNGAVYPK DATA SEQUENCE HSGFCLETQN WPDAVNQPRF PPVLLRPGEE YDHTTWFKFS VA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 A N 1.466 124.307 122.820 0.034 0.000 2.302 2 A HA 0.806 5.125 4.320 -0.001 0.000 0.285 2 A C -0.412 177.189 177.584 0.030 0.000 1.105 2 A CA 0.093 52.151 52.037 0.034 0.000 0.816 2 A CB 0.632 19.657 19.000 0.040 0.000 1.067 2 A HN 0.920 nan 8.150 nan 0.000 0.489 3 S N 0.615 116.333 115.700 0.030 0.000 2.501 3 S HA 0.706 5.175 4.470 -0.001 0.000 0.301 3 S C -0.853 173.769 174.600 0.037 0.000 1.096 3 S CA -0.547 57.670 58.200 0.029 0.000 1.063 3 S CB 1.361 64.576 63.200 0.023 0.000 1.042 3 S HN 0.918 nan 8.310 nan 0.000 0.494 4 V N 3.091 123.032 119.914 0.044 0.000 2.531 4 V HA 0.707 4.826 4.120 -0.001 0.000 0.301 4 V C 0.221 176.356 176.094 0.069 0.000 1.034 4 V CA -0.477 61.863 62.300 0.067 0.000 0.865 4 V CB 1.571 33.444 31.823 0.084 0.000 0.995 4 V HN 1.149 nan 8.190 nan 0.000 0.424 5 T N 2.225 116.816 114.554 0.061 0.000 2.908 5 T HA 0.850 5.199 4.350 -0.001 0.000 0.290 5 T C -0.609 174.079 174.700 -0.020 0.000 1.034 5 T CA -0.942 61.173 62.100 0.025 0.000 1.010 5 T CB 2.307 71.175 68.868 0.000 0.000 1.068 5 T HN 0.897 nan 8.240 nan 0.000 0.481 6 R N 0.712 121.160 120.500 -0.087 0.000 2.795 6 R HA 0.882 5.221 4.340 -0.001 0.000 0.275 6 R C -1.479 174.684 176.300 -0.229 0.000 0.981 6 R CA -1.073 54.852 56.100 -0.293 0.000 0.917 6 R CB 1.823 31.895 30.300 -0.380 0.000 1.202 6 R HN 1.019 nan 8.270 nan 0.000 0.469 7 A N 1.734 124.377 122.820 -0.294 0.000 2.564 7 A HA 0.503 4.823 4.320 -0.001 0.000 0.291 7 A C -1.299 176.215 177.584 -0.116 0.000 1.102 7 A CA -0.771 51.178 52.037 -0.147 0.000 0.660 7 A CB 1.576 20.531 19.000 -0.076 0.000 1.283 7 A HN 0.405 nan 8.150 nan 0.000 0.430 8 V N 0.910 120.805 119.914 -0.032 0.000 2.614 8 V HA 0.258 4.378 4.120 -0.001 0.000 0.291 8 V C 0.673 176.831 176.094 0.107 0.000 1.049 8 V CA 0.554 62.867 62.300 0.021 0.000 1.038 8 V CB 0.921 32.748 31.823 0.008 0.000 0.980 8 V HN 0.938 nan 8.190 nan 0.000 0.481 9 F N 2.631 122.555 119.950 -0.044 0.000 2.653 9 F HA 0.636 5.162 4.527 -0.001 0.000 0.288 9 F C 0.923 176.710 175.800 -0.023 0.000 1.121 9 F CA 0.447 58.430 58.000 -0.027 0.000 1.384 9 F CB 0.562 39.554 39.000 -0.014 0.000 1.115 9 F HN 0.666 nan 8.300 nan 0.000 0.599 10 G N 0.457 109.200 108.800 -0.095 0.000 2.320 10 G HA2 0.345 4.304 3.960 -0.001 0.000 0.297 10 G HA3 0.345 4.304 3.960 -0.001 0.000 0.297 10 G C -1.947 172.887 174.900 -0.110 0.000 1.344 10 G CA -0.902 44.065 45.100 -0.221 0.000 0.851 10 G HN 0.048 nan 8.290 nan 0.000 0.567 11 E N -0.288 119.832 120.200 -0.134 0.000 2.187 11 E HA 0.649 4.999 4.350 -0.001 0.000 0.268 11 E C -0.042 176.483 176.600 -0.125 0.000 0.896 11 E CA -0.663 55.683 56.400 -0.091 0.000 0.766 11 E CB 1.370 31.027 29.700 -0.072 0.000 1.142 11 E HN 0.518 nan 8.360 nan 0.000 0.408 12 L N 6.105 127.262 121.223 -0.110 0.000 2.426 12 L HA 0.354 4.693 4.340 -0.001 0.000 0.271 12 L C -1.737 175.071 176.870 -0.104 0.000 1.169 12 L CA -1.881 52.866 54.840 -0.156 0.000 0.836 12 L CB 0.232 42.209 42.059 -0.137 0.000 1.112 12 L HN 0.503 nan 8.230 nan 0.000 0.465 13 P HA 0.001 nan 4.420 nan 0.000 0.270 13 P C 0.028 177.302 177.300 -0.045 0.000 1.227 13 P CA -0.122 62.931 63.100 -0.079 0.000 0.788 13 P CB 0.503 32.154 31.700 -0.082 0.000 0.926 14 S N -0.536 115.146 115.700 -0.030 0.000 3.682 14 S HA -0.132 4.337 4.470 -0.001 0.000 0.354 14 S C 1.082 175.680 174.600 -0.003 0.000 1.034 14 S CA 0.886 59.079 58.200 -0.012 0.000 1.084 14 S CB -2.554 60.644 63.200 -0.003 0.000 0.903 14 S HN 1.186 nan 8.310 nan 0.000 0.470 15 G N -0.066 108.728 108.800 -0.009 0.000 2.296 15 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.282 15 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.282 15 G C 1.027 175.935 174.900 0.013 0.000 1.014 15 G CA 0.647 45.747 45.100 0.000 0.000 0.812 15 G HN 1.606 nan 8.290 nan 0.000 0.508 16 G N -0.666 108.141 108.800 0.011 0.000 2.498 16 G HA2 0.482 4.441 3.960 -0.001 0.000 0.219 16 G HA3 0.482 4.441 3.960 -0.001 0.000 0.219 16 G C 1.312 176.248 174.900 0.059 0.000 1.119 16 G CA 1.517 46.642 45.100 0.041 0.000 0.766 16 G HN 2.173 nan 8.290 nan 0.000 0.552 17 G N -2.162 106.660 108.800 0.037 0.000 2.423 17 G HA2 0.180 4.139 3.960 -0.001 0.000 0.684 17 G HA3 0.180 4.139 3.960 -0.001 0.000 0.684 17 G C -0.548 174.383 174.900 0.050 0.000 1.309 17 G CA -0.416 44.717 45.100 0.055 0.000 0.950 17 G HN 0.519 nan 8.290 nan 0.000 0.587 18 T N 0.325 114.920 114.554 0.069 0.000 2.806 18 T HA 0.555 4.904 4.350 -0.001 0.000 0.290 18 T C 0.509 175.286 174.700 0.128 0.000 0.966 18 T CA -0.317 61.824 62.100 0.069 0.000 1.060 18 T CB 1.615 70.520 68.868 0.063 0.000 0.927 18 T HN 0.914 nan 8.240 nan 0.000 0.485 19 V N 3.699 123.689 119.914 0.126 0.000 2.472 19 V HA 0.403 4.522 4.120 -0.001 0.000 0.290 19 V C 0.294 176.528 176.094 0.234 0.000 1.037 19 V CA -0.656 61.779 62.300 0.225 0.000 0.908 19 V CB 1.451 33.424 31.823 0.250 0.000 0.985 19 V HN 0.842 nan 8.190 nan 0.000 0.454 20 E N 2.577 122.933 120.200 0.260 0.000 2.244 20 E HA 0.519 4.868 4.350 -0.001 0.000 0.266 20 E C -0.895 175.727 176.600 0.036 0.000 0.914 20 E CA -0.934 55.528 56.400 0.104 0.000 0.794 20 E CB 2.610 32.320 29.700 0.017 0.000 1.210 20 E HN 0.557 nan 8.360 nan 0.000 0.414 21 K N 2.450 122.738 120.400 -0.186 0.000 2.244 21 K HA 0.394 4.714 4.320 -0.001 0.000 0.260 21 K C -1.545 174.767 176.600 -0.481 0.000 0.951 21 K CA -0.485 55.674 56.287 -0.214 0.000 0.826 21 K CB 0.640 33.026 32.500 -0.189 0.000 1.108 21 K HN 0.252 nan 8.250 nan 0.000 0.433 22 F N 2.409 122.364 119.950 0.009 0.000 2.444 22 F HA 0.312 4.838 4.527 -0.002 0.000 0.342 22 F C 0.159 175.940 175.800 -0.033 0.000 1.121 22 F CA -0.628 57.378 58.000 0.010 0.000 0.997 22 F CB 1.922 40.947 39.000 0.041 0.000 1.130 22 F HN 0.422 nan 8.300 nan 0.000 0.454 23 Q N 4.176 124.031 119.800 0.092 0.000 2.322 23 Q HA 0.606 4.945 4.340 -0.001 0.000 0.265 23 Q C -1.573 174.457 176.000 0.051 0.000 0.985 23 Q CA -0.583 55.242 55.803 0.037 0.000 0.849 23 Q CB 1.268 30.005 28.738 -0.002 0.000 1.274 23 Q HN 0.685 nan 8.270 nan 0.000 0.449 24 L N 3.479 124.720 121.223 0.030 0.000 2.296 24 L HA 0.539 4.878 4.340 -0.001 0.000 0.286 24 L C -0.556 176.325 176.870 0.017 0.000 1.023 24 L CA -0.663 54.196 54.840 0.032 0.000 0.812 24 L CB 1.628 43.706 42.059 0.032 0.000 1.223 24 L HN 0.652 nan 8.230 nan 0.000 0.421 25 Q N 2.261 122.074 119.800 0.022 0.000 2.323 25 Q HA 0.545 4.885 4.340 -0.001 0.000 0.271 25 Q C -0.875 175.138 176.000 0.023 0.000 1.048 25 Q CA -0.433 55.380 55.803 0.016 0.000 0.792 25 Q CB 2.552 31.297 28.738 0.011 0.000 1.280 25 Q HN 0.816 nan 8.270 nan 0.000 0.441 26 S N 1.150 116.864 115.700 0.023 0.000 2.823 26 S HA 0.365 4.834 4.470 -0.001 0.000 0.316 26 S C 0.317 174.932 174.600 0.025 0.000 1.116 26 S CA -0.112 58.106 58.200 0.030 0.000 0.911 26 S CB 0.892 64.118 63.200 0.043 0.000 1.276 26 S HN 0.791 nan 8.310 nan 0.000 0.565 27 D N -0.194 120.223 120.400 0.029 0.000 2.347 27 D HA 0.028 4.667 4.640 -0.001 0.000 0.213 27 D C 1.408 177.724 176.300 0.028 0.000 0.985 27 D CA 0.444 54.459 54.000 0.026 0.000 0.879 27 D CB -0.196 40.620 40.800 0.026 0.000 0.919 27 D HN 0.489 nan 8.370 nan 0.000 0.526 28 L N -0.874 120.369 121.223 0.034 0.000 2.609 28 L HA 0.337 4.676 4.340 -0.001 0.000 0.230 28 L C 0.705 177.583 176.870 0.014 0.000 1.064 28 L CA 0.159 55.021 54.840 0.037 0.000 0.873 28 L CB 0.574 42.672 42.059 0.064 0.000 1.139 28 L HN -0.106 nan 8.230 nan 0.000 0.490 29 L N -0.304 120.923 121.223 0.006 0.000 2.393 29 L HA 0.527 4.866 4.340 -0.001 0.000 0.260 29 L C -0.696 176.159 176.870 -0.026 0.000 1.002 29 L CA -0.599 54.221 54.840 -0.033 0.000 0.818 29 L CB 2.869 44.905 42.059 -0.038 0.000 1.369 29 L HN -0.042 nan 8.230 nan 0.000 0.412 30 R N 1.495 121.965 120.500 -0.051 0.000 2.483 30 R HA 0.717 5.056 4.340 -0.001 0.000 0.303 30 R C -2.030 174.235 176.300 -0.058 0.000 0.987 30 R CA -0.415 55.663 56.100 -0.038 0.000 0.881 30 R CB 1.791 32.073 30.300 -0.030 0.000 1.177 30 R HN 0.417 nan 8.270 nan 0.000 0.451 31 V N 3.013 122.898 119.914 -0.048 0.000 2.628 31 V HA 0.432 4.551 4.120 -0.001 0.000 0.306 31 V C -0.707 175.340 176.094 -0.078 0.000 1.045 31 V CA -0.843 61.412 62.300 -0.075 0.000 0.905 31 V CB 2.046 33.821 31.823 -0.081 0.000 0.997 31 V HN 0.767 nan 8.190 nan 0.000 0.436 32 D N 3.311 123.644 120.400 -0.111 0.000 2.375 32 D HA 0.758 5.397 4.640 -0.001 0.000 0.247 32 D C -0.789 175.401 176.300 -0.183 0.000 1.061 32 D CA -0.055 53.871 54.000 -0.123 0.000 0.834 32 D CB 1.819 42.540 40.800 -0.131 0.000 1.247 32 D HN 0.419 nan 8.370 nan 0.000 0.489 33 I N 2.790 123.275 120.570 -0.141 0.000 2.656 33 I HA 0.424 4.593 4.170 -0.001 0.000 0.292 33 I C -0.420 175.676 176.117 -0.035 0.000 1.144 33 I CA -1.064 60.123 61.300 -0.188 0.000 1.038 33 I CB 1.852 39.702 38.000 -0.249 0.000 1.244 33 I HN 0.265 nan 8.210 nan 0.000 0.420 34 I N 1.064 121.527 120.570 -0.179 0.000 2.750 34 I HA 0.452 4.621 4.170 -0.001 0.000 0.308 34 I C 1.051 177.136 176.117 -0.053 0.000 1.016 34 I CA -0.548 60.737 61.300 -0.024 0.000 1.098 34 I CB 2.141 40.057 38.000 -0.139 0.000 1.279 34 I HN 0.705 nan 8.210 nan 0.000 0.454 35 S N 2.619 118.480 115.700 0.268 0.000 2.603 35 S HA -0.044 4.425 4.470 -0.001 0.000 0.229 35 S C 0.248 174.995 174.600 0.247 0.000 0.972 35 S CA -0.271 58.088 58.200 0.266 0.000 0.935 35 S CB -0.250 63.303 63.200 0.590 0.000 0.769 35 S HN 0.779 nan 8.310 nan 0.000 0.536 36 W N 1.821 123.125 121.300 0.006 0.000 2.291 36 W HA 0.449 5.108 4.660 -0.001 0.000 0.312 36 W C 0.673 177.183 176.519 -0.015 0.000 1.061 36 W CA -0.175 57.214 57.345 0.072 0.000 1.296 36 W CB 0.674 30.187 29.460 0.089 0.000 1.223 36 W HN 0.441 nan 8.180 nan 0.000 0.421 37 G N 4.530 113.105 108.800 -0.376 0.000 2.203 37 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.263 37 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.263 37 G C 0.502 175.111 174.900 -0.484 0.000 1.012 37 G CA 0.019 44.906 45.100 -0.354 0.000 0.749 37 G HN 1.197 nan 8.290 nan 0.000 0.512 38 C N -0.779 118.054 119.300 -0.777 0.000 4.165 38 C HA -0.177 4.282 4.460 -0.001 0.000 0.299 38 C C 1.328 176.037 174.990 -0.469 0.000 1.445 38 C CA 0.587 59.032 59.018 -0.955 0.000 2.029 38 C CB -3.050 24.058 27.740 -1.054 0.000 1.288 38 C HN 1.059 nan 8.230 nan 0.000 0.752 39 T N 1.074 115.408 114.554 -0.367 0.000 2.834 39 T HA 0.395 4.744 4.350 -0.001 0.000 0.298 39 T C 0.451 174.964 174.700 -0.312 0.000 0.966 39 T CA 0.194 62.136 62.100 -0.264 0.000 1.141 39 T CB 0.738 69.436 68.868 -0.284 0.000 0.905 39 T HN 0.422 nan 8.240 nan 0.000 0.535 40 I N 4.130 124.561 120.570 -0.232 0.000 2.379 40 I HA 0.091 4.260 4.170 -0.001 0.000 0.290 40 I C 1.808 177.830 176.117 -0.158 0.000 1.063 40 I CA -0.246 60.906 61.300 -0.246 0.000 1.351 40 I CB 1.035 38.907 38.000 -0.214 0.000 1.410 40 I HN 0.833 nan 8.210 nan 0.000 0.505 41 T N 2.160 116.605 114.554 -0.182 0.000 3.037 41 T HA 0.443 4.792 4.350 -0.001 0.000 0.252 41 T C 0.470 175.137 174.700 -0.055 0.000 1.073 41 T CA 0.049 62.098 62.100 -0.086 0.000 1.091 41 T CB 0.451 69.190 68.868 -0.214 0.000 0.935 41 T HN 0.609 nan 8.240 nan 0.000 0.488 42 A N 0.331 123.094 122.820 -0.094 0.000 2.604 42 A HA 0.739 5.058 4.320 -0.001 0.000 0.295 42 A C -1.892 175.638 177.584 -0.090 0.000 1.067 42 A CA -0.824 51.168 52.037 -0.075 0.000 0.683 42 A CB 1.294 20.258 19.000 -0.061 0.000 1.281 42 A HN 0.416 nan 8.150 nan 0.000 0.407 43 L N 1.606 122.781 121.223 -0.080 0.000 2.620 43 L HA 0.386 4.725 4.340 -0.001 0.000 0.261 43 L C -1.015 175.784 176.870 -0.118 0.000 0.978 43 L CA -0.065 54.711 54.840 -0.107 0.000 0.897 43 L CB 1.479 43.483 42.059 -0.092 0.000 1.207 43 L HN 0.918 nan 8.230 nan 0.000 0.425 44 E N 3.352 123.480 120.200 -0.119 0.000 2.174 44 E HA 0.547 4.897 4.350 -0.001 0.000 0.282 44 E C -1.092 175.424 176.600 -0.140 0.000 0.992 44 E CA -0.478 55.863 56.400 -0.098 0.000 0.803 44 E CB 2.712 32.379 29.700 -0.054 0.000 1.090 44 E HN 0.203 nan 8.360 nan 0.000 0.396 45 V N 3.250 123.095 119.914 -0.115 0.000 2.962 45 V HA 0.295 4.414 4.120 -0.001 0.000 0.313 45 V C -0.467 175.626 176.094 -0.003 0.000 1.099 45 V CA -1.031 61.209 62.300 -0.100 0.000 0.971 45 V CB 2.323 34.048 31.823 -0.164 0.000 1.028 45 V HN 0.571 nan 8.190 nan 0.000 0.430 46 K N 2.137 122.553 120.400 0.026 0.000 2.156 46 K HA 0.442 4.761 4.320 -0.001 0.000 0.271 46 K C -0.509 176.137 176.600 0.076 0.000 0.995 46 K CA -0.665 55.650 56.287 0.048 0.000 0.890 46 K CB 1.193 33.719 32.500 0.044 0.000 1.073 46 K HN 0.866 nan 8.250 nan 0.000 0.454 47 D N 1.429 121.872 120.400 0.072 0.000 2.360 47 D HA 0.063 4.702 4.640 -0.001 0.000 0.289 47 D C 0.881 177.221 176.300 0.067 0.000 1.183 47 D CA -0.002 54.047 54.000 0.081 0.000 1.082 47 D CB 0.300 41.145 40.800 0.075 0.000 1.146 47 D HN 0.316 nan 8.370 nan 0.000 0.545 48 R N -1.309 119.225 120.500 0.056 0.000 2.100 48 R HA 0.068 4.407 4.340 -0.001 0.000 0.220 48 R C 1.817 178.139 176.300 0.037 0.000 1.091 48 R CA 0.732 56.859 56.100 0.046 0.000 0.986 48 R CB -0.181 30.141 30.300 0.037 0.000 0.888 48 R HN 0.461 nan 8.270 nan 0.000 0.444 49 Q N 0.258 120.079 119.800 0.035 0.000 2.291 49 Q HA 0.106 4.445 4.340 -0.001 0.000 0.211 49 Q C 0.392 176.410 176.000 0.030 0.000 0.925 49 Q CA 0.318 56.138 55.803 0.029 0.000 0.949 49 Q CB 0.657 29.411 28.738 0.026 0.000 1.015 49 Q HN 0.515 nan 8.270 nan 0.000 0.477 50 G N 2.008 110.829 108.800 0.034 0.000 2.233 50 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.270 50 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.270 50 G C -0.141 174.778 174.900 0.031 0.000 1.011 50 G CA 0.255 45.374 45.100 0.033 0.000 0.762 50 G HN 0.379 nan 8.290 nan 0.000 0.511 51 R N -0.056 120.464 120.500 0.034 0.000 2.390 51 R HA 0.623 4.962 4.340 -0.001 0.000 0.291 51 R C 0.405 176.724 176.300 0.033 0.000 1.070 51 R CA 0.165 56.284 56.100 0.032 0.000 1.014 51 R CB 1.006 31.326 30.300 0.033 0.000 1.007 51 R HN 0.441 nan 8.270 nan 0.000 0.466 52 A N 2.015 124.849 122.820 0.024 0.000 2.301 52 A HA 0.479 4.798 4.320 -0.001 0.000 0.312 52 A C -0.412 177.183 177.584 0.018 0.000 1.182 52 A CA -0.439 51.607 52.037 0.016 0.000 0.826 52 A CB 1.448 20.451 19.000 0.004 0.000 1.134 52 A HN 0.569 nan 8.150 nan 0.000 0.501 53 S N 0.487 116.198 115.700 0.018 0.000 2.547 53 S HA 0.408 4.877 4.470 -0.001 0.000 0.281 53 S C -1.356 173.251 174.600 0.011 0.000 1.118 53 S CA -0.562 57.653 58.200 0.025 0.000 0.947 53 S CB 1.329 64.558 63.200 0.049 0.000 1.053 53 S HN 0.815 nan 8.310 nan 0.000 0.482 54 D N 2.943 123.350 120.400 0.010 0.000 2.338 54 D HA 0.140 4.779 4.640 -0.001 0.000 0.255 54 D C 0.539 176.853 176.300 0.024 0.000 1.237 54 D CA 0.041 54.041 54.000 -0.000 0.000 0.883 54 D CB 1.104 41.900 40.800 -0.007 0.000 1.087 54 D HN 0.206 nan 8.370 nan 0.000 0.485 55 V N 4.111 124.043 119.914 0.030 0.000 3.649 55 V HA 0.062 4.181 4.120 -0.001 0.000 0.275 55 V C 0.312 176.463 176.094 0.096 0.000 1.281 55 V CA 0.487 62.846 62.300 0.098 0.000 1.143 55 V CB 0.190 32.099 31.823 0.143 0.000 0.892 55 V HN 0.551 nan 8.190 nan 0.000 0.441 56 V N -1.073 118.839 119.914 -0.003 0.000 2.604 56 V HA 0.563 4.682 4.120 -0.001 0.000 0.305 56 V C -0.232 175.784 176.094 -0.130 0.000 1.043 56 V CA -1.103 61.130 62.300 -0.111 0.000 0.888 56 V CB 1.859 33.557 31.823 -0.209 0.000 0.995 56 V HN 0.048 nan 8.190 nan 0.000 0.429 57 L N 4.422 125.518 121.223 -0.212 0.000 2.461 57 L HA 0.787 5.126 4.340 -0.001 0.000 0.272 57 L C 0.965 177.521 176.870 -0.522 0.000 1.197 57 L CA 0.951 55.502 54.840 -0.482 0.000 0.836 57 L CB 0.382 41.896 42.059 -0.908 0.000 1.105 57 L HN 1.150 nan 8.230 nan 0.000 0.477 58 G N 1.501 109.876 108.800 -0.707 0.000 2.348 58 G HA2 0.443 4.402 3.960 -0.001 0.000 0.296 58 G HA3 0.443 4.402 3.960 -0.001 0.000 0.296 58 G C -1.843 172.375 174.900 -1.137 0.000 1.258 58 G CA -0.710 43.851 45.100 -0.898 0.000 0.868 58 G HN 0.298 nan 8.290 nan 0.000 0.488 59 F N 0.188 119.979 119.950 -0.266 0.000 2.538 59 F HA 0.657 5.183 4.527 -0.001 0.000 0.325 59 F C 1.351 177.244 175.800 0.156 0.000 1.066 59 F CA -0.174 57.724 58.000 -0.170 0.000 0.946 59 F CB 2.372 41.099 39.000 -0.455 0.000 1.199 59 F HN 0.658 nan 8.300 nan 0.000 0.473 60 A N 0.930 123.927 122.820 0.295 0.000 1.929 60 A HA 0.086 4.405 4.320 -0.001 0.000 0.216 60 A C 0.298 178.129 177.584 0.413 0.000 1.176 60 A CA 1.078 53.275 52.037 0.267 0.000 0.628 60 A CB -0.338 18.749 19.000 0.145 0.000 0.816 60 A HN 0.806 nan 8.150 nan 0.000 0.444 61 E N -2.133 118.282 120.200 0.359 0.000 2.336 61 E HA 0.459 4.808 4.350 -0.001 0.000 0.267 61 E C 0.290 177.028 176.600 0.229 0.000 0.906 61 E CA -0.663 55.834 56.400 0.161 0.000 0.781 61 E CB 1.663 31.332 29.700 -0.052 0.000 1.261 61 E HN 0.071 nan 8.360 nan 0.000 0.436 62 L N 2.043 123.114 121.223 -0.252 0.000 2.043 62 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 62 L C 1.724 178.562 176.870 -0.052 0.000 1.075 62 L CA 1.918 56.721 54.840 -0.062 0.000 0.752 62 L CB -0.244 41.531 42.059 -0.473 0.000 0.891 62 L HN 0.588 nan 8.230 nan 0.000 0.432 63 E N -0.604 119.498 120.200 -0.163 0.000 2.265 63 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 63 E C 2.130 178.581 176.600 -0.247 0.000 0.996 63 E CA 1.029 57.317 56.400 -0.186 0.000 0.832 63 E CB -0.855 28.739 29.700 -0.176 0.000 0.756 63 E HN 0.648 nan 8.360 nan 0.000 0.491 64 G N 0.558 109.194 108.800 -0.275 0.000 2.422 64 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 64 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 64 G C 1.173 175.410 174.900 -1.105 0.000 1.146 64 G CA 0.464 45.071 45.100 -0.822 0.000 0.769 64 G HN 0.257 nan 8.290 nan 0.000 0.547 65 Y N 0.475 120.630 120.300 -0.243 0.000 2.395 65 Y HA 0.171 4.720 4.550 -0.001 0.000 0.293 65 Y C 2.578 178.482 175.900 0.007 0.000 1.123 65 Y CA 0.453 58.576 58.100 0.038 0.000 1.227 65 Y CB 0.010 38.665 38.460 0.325 0.000 1.012 65 Y HN 0.084 nan 8.280 nan 0.000 0.552 66 L N 0.186 121.393 121.223 -0.025 0.000 2.418 66 L HA -0.036 4.303 4.340 -0.001 0.000 0.218 66 L C 1.404 178.233 176.870 -0.069 0.000 1.125 66 L CA 0.091 54.907 54.840 -0.041 0.000 0.835 66 L CB -0.697 41.272 42.059 -0.150 0.000 0.953 66 L HN 0.267 nan 8.230 nan 0.000 0.454 67 Q N 1.998 121.692 119.800 -0.176 0.000 2.697 67 Q HA 0.006 4.345 4.340 -0.001 0.000 0.196 67 Q C 0.184 176.128 176.000 -0.092 0.000 1.121 67 Q CA -0.419 55.288 55.803 -0.159 0.000 1.151 67 Q CB 0.432 29.027 28.738 -0.239 0.000 1.250 67 Q HN 0.022 nan 8.270 nan 0.000 0.658 68 K N 1.414 121.776 120.400 -0.064 0.000 2.220 68 K HA 0.040 4.359 4.320 -0.001 0.000 0.283 68 K C -1.231 175.367 176.600 -0.003 0.000 1.098 68 K CA -0.056 56.213 56.287 -0.031 0.000 0.928 68 K CB 0.224 32.714 32.500 -0.018 0.000 1.214 68 K HN 0.630 nan 8.250 nan 0.000 0.442 69 Q N 3.196 123.004 119.800 0.014 0.000 2.423 69 Q HA 0.450 4.789 4.340 -0.001 0.000 0.278 69 Q C -2.586 173.424 176.000 0.016 0.000 1.097 69 Q CA -2.112 53.783 55.803 0.154 0.000 0.809 69 Q CB 1.208 30.175 28.738 0.381 0.000 1.391 69 Q HN 0.256 nan 8.270 nan 0.000 0.428 70 P HA 0.086 nan 4.420 nan 0.000 0.228 70 P C -1.106 176.160 177.300 -0.055 0.000 1.748 70 P CA -0.086 62.971 63.100 -0.071 0.000 0.909 70 P CB -0.663 31.073 31.700 0.060 0.000 1.882 71 Y N -3.285 117.008 120.300 -0.011 0.000 4.409 71 Y HA -0.247 4.302 4.550 -0.001 0.000 0.228 71 Y C 0.495 176.486 175.900 0.152 0.000 1.108 71 Y CA -0.391 57.671 58.100 -0.064 0.000 1.955 71 Y CB -3.259 34.847 38.460 -0.591 0.000 1.615 71 Y HN 0.077 nan 8.280 nan 0.000 0.665 72 F N 1.205 121.373 119.950 0.364 0.000 2.604 72 F HA 0.182 4.708 4.527 -0.002 0.000 0.393 72 F C 1.746 177.775 175.800 0.382 0.000 1.043 72 F CA 1.527 59.737 58.000 0.350 0.000 1.227 72 F CB 0.312 39.367 39.000 0.093 0.000 1.016 72 F HN 0.316 nan 8.300 nan 0.000 0.556 73 G N 2.760 111.843 108.800 0.471 0.000 2.320 73 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.291 73 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.291 73 G C 0.295 175.298 174.900 0.171 0.000 0.994 73 G CA 0.298 45.535 45.100 0.229 0.000 0.760 73 G HN 1.035 nan 8.290 nan 0.000 0.514 74 A N -1.326 121.630 122.820 0.226 0.000 2.252 74 A HA 0.797 5.116 4.320 -0.001 0.000 0.305 74 A C 0.456 178.111 177.584 0.117 0.000 1.097 74 A CA -0.216 51.897 52.037 0.127 0.000 0.849 74 A CB 1.409 20.500 19.000 0.152 0.000 1.142 74 A HN 0.873 nan 8.150 nan 0.000 0.499 75 V N 1.028 120.973 119.914 0.052 0.000 2.583 75 V HA 0.223 4.342 4.120 -0.001 0.000 0.287 75 V C -0.187 175.983 176.094 0.127 0.000 1.051 75 V CA 0.376 62.738 62.300 0.103 0.000 1.010 75 V CB 0.828 32.647 31.823 -0.006 0.000 0.988 75 V HN 0.594 nan 8.190 nan 0.000 0.478 76 I N 3.952 124.566 120.570 0.074 0.000 2.441 76 I HA 0.821 4.990 4.170 -0.001 0.000 0.295 76 I C 0.512 176.550 176.117 -0.133 0.000 0.994 76 I CA 0.316 61.591 61.300 -0.042 0.000 1.144 76 I CB 1.872 39.761 38.000 -0.185 0.000 1.314 76 I HN 0.787 nan 8.210 nan 0.000 0.445 77 G N 3.967 112.545 108.800 -0.370 0.000 2.466 77 G HA2 0.227 4.186 3.960 -0.001 0.000 0.291 77 G HA3 0.227 4.186 3.960 -0.001 0.000 0.291 77 G C -0.207 173.883 174.900 -1.350 0.000 1.460 77 G CA -0.745 43.698 45.100 -1.095 0.000 0.791 77 G HN 0.531 nan 8.290 nan 0.000 0.505 78 R N -1.282 118.303 120.500 -1.524 0.000 2.115 78 R HA 0.152 4.491 4.340 -0.001 0.000 0.230 78 R C 0.097 175.875 176.300 -0.869 0.000 1.111 78 R CA 1.199 56.430 56.100 -1.448 0.000 0.976 78 R CB -0.090 29.384 30.300 -1.377 0.000 0.870 78 R HN 0.251 nan 8.270 nan 0.000 0.445 79 V N 1.165 120.694 119.914 -0.641 0.000 2.482 79 V HA 0.425 4.544 4.120 -0.001 0.000 0.295 79 V C -0.388 175.595 176.094 -0.185 0.000 1.026 79 V CA -0.926 61.171 62.300 -0.337 0.000 0.856 79 V CB 1.317 33.019 31.823 -0.202 0.000 1.001 79 V HN 0.290 nan 8.190 nan 0.000 0.424 80 A N 4.488 127.230 122.820 -0.129 0.000 2.386 80 A HA 0.595 4.915 4.320 -0.001 0.000 0.248 80 A C 0.703 178.279 177.584 -0.013 0.000 1.082 80 A CA 0.539 52.593 52.037 0.028 0.000 0.789 80 A CB 0.100 19.112 19.000 0.020 0.000 1.025 80 A HN 1.111 nan 8.150 nan 0.000 0.490 81 N N -1.046 117.601 118.700 -0.087 0.000 5.393 81 N HA -0.166 4.574 4.740 -0.001 0.000 0.330 81 N C -0.520 174.811 175.510 -0.299 0.000 0.915 81 N CA 1.159 54.009 53.050 -0.334 0.000 1.070 81 N CB -0.397 38.031 38.487 -0.098 0.000 0.848 81 N HN 0.833 nan 8.380 nan 0.000 0.486 82 R N 0.778 121.165 120.500 -0.189 0.000 2.457 82 R HA 0.675 5.014 4.340 -0.001 0.000 0.284 82 R C -0.216 176.060 176.300 -0.039 0.000 1.024 82 R CA -0.279 55.752 56.100 -0.114 0.000 1.025 82 R CB 0.777 31.022 30.300 -0.092 0.000 1.063 82 R HN 0.393 nan 8.270 nan 0.000 0.493 83 I N 2.076 122.635 120.570 -0.018 0.000 2.411 83 I HA 0.255 4.424 4.170 -0.001 0.000 0.284 83 I C 0.075 176.211 176.117 0.031 0.000 1.012 83 I CA -0.867 60.443 61.300 0.017 0.000 1.119 83 I CB 1.856 39.879 38.000 0.039 0.000 1.261 83 I HN 0.776 nan 8.210 nan 0.000 0.448 84 A N 6.173 129.011 122.820 0.030 0.000 2.598 84 A HA 0.010 4.329 4.320 -0.001 0.000 0.239 84 A C 1.106 178.712 177.584 0.036 0.000 1.032 84 A CA 0.461 52.514 52.037 0.027 0.000 0.760 84 A CB -0.224 18.787 19.000 0.018 0.000 0.946 84 A HN 0.918 nan 8.150 nan 0.000 0.512 85 K N 1.265 121.685 120.400 0.032 0.000 2.971 85 K HA -0.260 4.059 4.320 -0.001 0.000 0.265 85 K C 0.904 177.538 176.600 0.057 0.000 1.052 85 K CA 0.915 57.227 56.287 0.042 0.000 0.780 85 K CB -2.251 30.274 32.500 0.041 0.000 1.214 85 K HN 2.300 nan 8.250 nan 0.000 0.478 86 G N 0.758 109.592 108.800 0.057 0.000 2.395 86 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.300 86 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.300 86 G C -0.125 174.804 174.900 0.048 0.000 0.998 86 G CA 1.103 46.245 45.100 0.070 0.000 1.046 86 G HN 0.432 nan 8.290 nan 0.000 0.513 87 T N -0.614 113.964 114.554 0.040 0.000 3.032 87 T HA 0.699 5.048 4.350 -0.001 0.000 0.312 87 T C -0.658 174.039 174.700 -0.004 0.000 1.078 87 T CA -0.102 61.910 62.100 -0.146 0.000 1.028 87 T CB 0.909 69.656 68.868 -0.201 0.000 1.091 87 T HN 1.348 nan 8.240 nan 0.000 0.457 88 F N 1.251 121.109 119.950 -0.153 0.000 2.685 88 F HA 0.869 5.395 4.527 -0.001 0.000 0.315 88 F C -1.328 174.463 175.800 -0.016 0.000 1.126 88 F CA -1.327 56.629 58.000 -0.075 0.000 0.950 88 F CB 1.316 40.283 39.000 -0.055 0.000 1.360 88 F HN 0.369 nan 8.300 nan 0.000 0.469 89 K N 1.282 121.779 120.400 0.162 0.000 2.318 89 K HA 0.806 5.125 4.320 -0.001 0.000 0.249 89 K C -1.802 174.964 176.600 0.277 0.000 0.942 89 K CA -1.144 55.215 56.287 0.120 0.000 0.808 89 K CB 2.916 35.431 32.500 0.025 0.000 1.189 89 K HN 0.548 nan 8.250 nan 0.000 0.428 90 V N 2.360 122.462 119.914 0.313 0.000 2.525 90 V HA 0.132 4.251 4.120 -0.001 0.000 0.299 90 V C -0.935 175.280 176.094 0.203 0.000 1.034 90 V CA -0.841 61.623 62.300 0.273 0.000 0.863 90 V CB 1.601 33.594 31.823 0.282 0.000 0.999 90 V HN 0.862 nan 8.190 nan 0.000 0.423 91 D N 4.314 124.788 120.400 0.124 0.000 2.704 91 D HA -0.182 4.457 4.640 -0.001 0.000 0.232 91 D C 1.377 177.720 176.300 0.072 0.000 1.183 91 D CA 1.934 55.987 54.000 0.089 0.000 0.647 91 D CB -0.959 39.899 40.800 0.096 0.000 1.013 91 D HN 1.456 nan 8.370 nan 0.000 0.415 92 G N -0.503 108.328 108.800 0.052 0.000 2.189 92 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.267 92 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.267 92 G C 0.432 175.321 174.900 -0.019 0.000 0.975 92 G CA 0.966 46.075 45.100 0.014 0.000 0.644 92 G HN 0.679 nan 8.290 nan 0.000 0.537 93 K N 0.769 121.169 120.400 0.001 0.000 2.164 93 K HA 0.554 4.873 4.320 -0.001 0.000 0.258 93 K C -0.151 176.280 176.600 -0.283 0.000 0.951 93 K CA -0.727 55.462 56.287 -0.163 0.000 0.844 93 K CB 1.020 33.384 32.500 -0.226 0.000 1.099 93 K HN 0.206 nan 8.250 nan 0.000 0.435 94 E N 3.341 123.292 120.200 -0.415 0.000 2.200 94 E HA 0.148 4.497 4.350 -0.001 0.000 0.283 94 E C -1.433 174.722 176.600 -0.742 0.000 1.015 94 E CA -0.551 55.582 56.400 -0.444 0.000 0.819 94 E CB 0.567 30.098 29.700 -0.281 0.000 1.081 94 E HN 0.418 nan 8.360 nan 0.000 0.397 95 Y N 2.180 122.030 120.300 -0.751 0.000 2.446 95 Y HA 0.359 4.908 4.550 -0.002 0.000 0.338 95 Y C -0.001 175.318 175.900 -0.969 0.000 1.055 95 Y CA -0.817 56.781 58.100 -0.836 0.000 1.101 95 Y CB 1.590 39.420 38.460 -1.050 0.000 1.221 95 Y HN 0.483 nan 8.280 nan 0.000 0.460 96 H N 3.434 122.362 119.070 -0.237 0.000 2.547 96 H HA 0.501 5.057 4.556 -0.001 0.000 0.342 96 H C -0.795 174.462 175.328 -0.119 0.000 1.048 96 H CA -0.490 55.459 56.048 -0.164 0.000 1.204 96 H CB 1.662 31.355 29.762 -0.116 0.000 1.493 96 H HN 0.543 nan 8.280 nan 0.000 0.511 97 L N 1.024 122.251 121.223 0.007 0.000 2.347 97 L HA 0.628 4.967 4.340 -0.001 0.000 0.268 97 L C 0.793 177.691 176.870 0.048 0.000 1.019 97 L CA -1.329 53.511 54.840 -0.000 0.000 0.806 97 L CB 0.814 42.865 42.059 -0.014 0.000 1.339 97 L HN 0.514 nan 8.230 nan 0.000 0.463 98 A N 0.860 123.712 122.820 0.054 0.000 2.440 98 A HA 0.385 4.704 4.320 -0.001 0.000 0.251 98 A C -0.077 177.539 177.584 0.054 0.000 1.089 98 A CA -0.225 51.847 52.037 0.058 0.000 0.779 98 A CB -0.110 18.933 19.000 0.073 0.000 1.022 98 A HN 0.472 nan 8.150 nan 0.000 0.492 99 I N 4.214 124.810 120.570 0.043 0.000 2.243 99 I HA 0.045 4.214 4.170 -0.001 0.000 0.289 99 I C 0.688 176.825 176.117 0.033 0.000 1.140 99 I CA -0.113 61.209 61.300 0.036 0.000 1.289 99 I CB -0.631 37.386 38.000 0.029 0.000 1.498 99 I HN 0.837 nan 8.210 nan 0.000 0.561 100 N N 3.068 121.792 118.700 0.042 0.000 2.467 100 N HA -0.096 4.643 4.740 -0.001 0.000 0.184 100 N C 0.546 176.073 175.510 0.028 0.000 1.106 100 N CA 0.434 53.511 53.050 0.046 0.000 0.892 100 N CB 0.472 39.004 38.487 0.076 0.000 0.969 100 N HN 0.324 nan 8.380 nan 0.000 0.454 101 K N 1.209 121.616 120.400 0.013 0.000 3.157 101 K HA 0.116 4.435 4.320 -0.001 0.000 0.173 101 K C -0.984 175.612 176.600 -0.006 0.000 1.127 101 K CA -0.280 56.002 56.287 -0.009 0.000 0.849 101 K CB 0.718 33.198 32.500 -0.034 0.000 1.038 101 K HN 0.163 nan 8.250 nan 0.000 0.603 102 E N 2.478 122.679 120.200 0.002 0.000 3.056 102 E HA -0.147 4.202 4.350 -0.001 0.000 0.264 102 E C -1.688 174.916 176.600 0.006 0.000 0.899 102 E CA -0.206 56.199 56.400 0.007 0.000 0.966 102 E CB 0.610 30.315 29.700 0.008 0.000 0.913 102 E HN 0.220 nan 8.360 nan 0.000 0.522 103 P HA 0.154 nan 4.420 nan 0.000 0.266 103 P C -0.945 176.365 177.300 0.017 0.000 1.561 103 P CA 0.032 63.141 63.100 0.014 0.000 1.089 103 P CB 0.519 32.229 31.700 0.016 0.000 1.534 104 N N -0.668 118.038 118.700 0.010 0.000 2.890 104 N HA 0.270 5.009 4.740 -0.001 0.000 0.317 104 N C -0.754 174.761 175.510 0.009 0.000 1.355 104 N CA -0.508 52.548 53.050 0.010 0.000 0.803 104 N CB 0.994 39.479 38.487 -0.003 0.000 1.465 104 N HN -0.223 nan 8.380 nan 0.000 0.591 105 S N 0.077 115.784 115.700 0.012 0.000 2.509 105 S HA 0.654 5.123 4.470 -0.001 0.000 0.297 105 S C -1.088 173.495 174.600 -0.029 0.000 1.118 105 S CA -0.578 57.633 58.200 0.017 0.000 1.074 105 S CB 0.367 63.597 63.200 0.049 0.000 1.038 105 S HN 0.390 nan 8.310 nan 0.000 0.498 106 L N 4.642 125.840 121.223 -0.043 0.000 2.381 106 L HA 0.574 4.913 4.340 -0.001 0.000 0.268 106 L C -0.337 176.472 176.870 -0.103 0.000 0.997 106 L CA -0.052 54.685 54.840 -0.172 0.000 0.818 106 L CB 1.157 43.100 42.059 -0.192 0.000 1.310 106 L HN 0.887 nan 8.230 nan 0.000 0.416 107 H N 4.505 123.483 119.070 -0.153 0.000 2.484 107 H HA -0.189 4.366 4.556 -0.002 0.000 0.321 107 H C 1.250 176.500 175.328 -0.129 0.000 1.065 107 H CA 1.199 57.106 56.048 -0.235 0.000 1.118 107 H CB -1.174 28.240 29.762 -0.581 0.000 1.511 107 H HN 1.066 nan 8.280 nan 0.000 0.403 108 G N -2.075 106.737 108.800 0.020 0.000 2.217 108 G HA2 0.004 3.963 3.960 -0.001 0.000 0.246 108 G HA3 0.004 3.963 3.960 -0.001 0.000 0.246 108 G C 0.984 175.974 174.900 0.151 0.000 0.990 108 G CA 0.896 45.996 45.100 0.000 0.000 0.627 108 G HN 1.760 nan 8.290 nan 0.000 0.522 109 G N -2.066 106.830 108.800 0.159 0.000 2.447 109 G HA2 0.128 4.087 3.960 -0.001 0.000 0.220 109 G HA3 0.128 4.087 3.960 -0.001 0.000 0.220 109 G C 0.758 175.753 174.900 0.157 0.000 1.261 109 G CA 0.599 45.797 45.100 0.162 0.000 1.000 109 G HN 1.250 nan 8.290 nan 0.000 0.515 110 V N 0.428 120.423 119.914 0.134 0.000 2.358 110 V HA 0.087 4.207 4.120 -0.001 0.000 0.246 110 V C 1.807 177.980 176.094 0.131 0.000 1.047 110 V CA 2.399 64.771 62.300 0.120 0.000 1.035 110 V CB -0.318 31.562 31.823 0.095 0.000 0.658 110 V HN 0.541 nan 8.190 nan 0.000 0.452 111 R N 0.229 120.812 120.500 0.137 0.000 2.564 111 R HA 0.397 4.736 4.340 -0.001 0.000 0.282 111 R C 0.327 176.720 176.300 0.154 0.000 1.573 111 R CA -0.003 56.179 56.100 0.136 0.000 1.588 111 R CB 0.894 31.265 30.300 0.117 0.000 1.154 111 R HN 0.455 nan 8.270 nan 0.000 0.606 112 G N 0.618 109.524 108.800 0.177 0.000 2.525 112 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.276 112 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.276 112 G C 0.593 175.672 174.900 0.298 0.000 1.388 112 G CA -0.384 44.833 45.100 0.194 0.000 1.050 112 G HN 0.361 nan 8.290 nan 0.000 0.520 113 F N 0.920 120.893 119.950 0.039 0.000 2.365 113 F HA -0.015 4.511 4.527 -0.002 0.000 0.300 113 F C 2.569 178.430 175.800 0.101 0.000 1.090 113 F CA 1.033 59.096 58.000 0.105 0.000 1.408 113 F CB -0.317 38.813 39.000 0.217 0.000 1.060 113 F HN 0.480 nan 8.300 nan 0.000 0.534 114 D N 0.742 121.264 120.400 0.204 0.000 2.277 114 D HA -0.149 4.491 4.640 -0.001 0.000 0.208 114 D C 0.675 176.814 176.300 -0.269 0.000 0.962 114 D CA 0.620 54.640 54.000 0.033 0.000 0.865 114 D CB -0.558 40.346 40.800 0.173 0.000 0.939 114 D HN 0.366 nan 8.370 nan 0.000 0.510 115 K N 1.026 121.282 120.400 -0.241 0.000 2.981 115 K HA 0.385 4.705 4.320 -0.001 0.000 0.213 115 K C 0.061 176.164 176.600 -0.828 0.000 1.154 115 K CA -0.520 55.451 56.287 -0.527 0.000 1.111 115 K CB 0.835 33.399 32.500 0.107 0.000 0.975 115 K HN 0.109 nan 8.250 nan 0.000 0.462 116 V N -2.524 116.816 119.914 -0.957 0.000 3.130 116 V HA 0.553 4.672 4.120 -0.001 0.000 0.310 116 V C -1.098 174.745 176.094 -0.418 0.000 1.158 116 V CA -1.416 60.557 62.300 -0.546 0.000 1.029 116 V CB 1.860 33.491 31.823 -0.320 0.000 1.057 116 V HN 0.220 nan 8.190 nan 0.000 0.436 117 L N 2.403 123.602 121.223 -0.040 0.000 2.275 117 L HA 0.710 5.049 4.340 -0.001 0.000 0.288 117 L C -0.870 176.028 176.870 0.048 0.000 1.046 117 L CA 0.194 55.160 54.840 0.210 0.000 0.805 117 L CB 0.872 43.151 42.059 0.367 0.000 1.193 117 L HN 0.831 nan 8.230 nan 0.000 0.426 118 W N 2.972 124.283 121.300 0.017 0.000 2.497 118 W HA 0.592 5.251 4.660 -0.002 0.000 0.359 118 W C 0.030 176.641 176.519 0.152 0.000 1.131 118 W CA -0.478 56.887 57.345 0.033 0.000 1.280 118 W CB 1.384 30.865 29.460 0.034 0.000 1.319 118 W HN 0.345 nan 8.180 nan 0.000 0.626 119 T N 4.326 119.088 114.554 0.346 0.000 2.767 119 T HA 0.410 4.759 4.350 -0.001 0.000 0.284 119 T C -2.426 172.417 174.700 0.238 0.000 0.973 119 T CA -1.279 60.968 62.100 0.244 0.000 0.996 119 T CB 1.135 70.067 68.868 0.107 0.000 0.927 119 T HN -0.017 nan 8.240 nan 0.000 0.456 120 P HA 0.529 nan 4.420 nan 0.000 0.287 120 P C -0.890 176.301 177.300 -0.182 0.000 1.279 120 P CA -1.018 61.959 63.100 -0.205 0.000 0.867 120 P CB 1.342 32.853 31.700 -0.315 0.000 1.127 121 R N 1.404 121.697 120.500 -0.345 0.000 2.533 121 R HA 0.383 4.722 4.340 -0.001 0.000 0.288 121 R C -1.347 174.809 176.300 -0.241 0.000 1.039 121 R CA -0.771 55.228 56.100 -0.169 0.000 0.909 121 R CB 1.982 32.236 30.300 -0.077 0.000 1.195 121 R HN 0.242 nan 8.270 nan 0.000 0.438 122 V N 6.043 125.888 119.914 -0.115 0.000 2.555 122 V HA 0.276 4.395 4.120 -0.001 0.000 0.286 122 V C 0.634 176.690 176.094 -0.064 0.000 1.044 122 V CA -0.123 62.127 62.300 -0.084 0.000 1.026 122 V CB 1.083 32.937 31.823 0.052 0.000 0.981 122 V HN 0.538 nan 8.190 nan 0.000 0.480 123 L N 3.615 124.794 121.223 -0.073 0.000 2.332 123 L HA 0.423 4.762 4.340 -0.001 0.000 0.269 123 L C 1.698 178.558 176.870 -0.017 0.000 1.016 123 L CA -0.338 54.474 54.840 -0.047 0.000 0.809 123 L CB 1.708 43.732 42.059 -0.058 0.000 1.280 123 L HN 0.755 nan 8.230 nan 0.000 0.447 124 S N 0.850 116.544 115.700 -0.009 0.000 2.374 124 S HA -0.201 4.268 4.470 -0.001 0.000 0.227 124 S C 0.937 175.542 174.600 0.009 0.000 1.037 124 S CA 1.804 60.006 58.200 0.003 0.000 1.024 124 S CB -0.431 62.770 63.200 0.002 0.000 0.861 124 S HN 0.908 nan 8.310 nan 0.000 0.456 125 N N 1.240 119.943 118.700 0.006 0.000 2.480 125 N HA 0.511 5.250 4.740 -0.001 0.000 0.281 125 N C 0.246 175.768 175.510 0.020 0.000 1.381 125 N CA 0.113 53.174 53.050 0.018 0.000 0.903 125 N CB 0.434 38.935 38.487 0.023 0.000 1.274 125 N HN 0.638 nan 8.380 nan 0.000 0.505 126 G N -1.186 107.617 108.800 0.006 0.000 2.404 126 G HA2 0.386 4.345 3.960 -0.001 0.000 0.253 126 G HA3 0.386 4.345 3.960 -0.001 0.000 0.253 126 G C -2.185 172.673 174.900 -0.070 0.000 1.253 126 G CA 0.002 45.103 45.100 0.001 0.000 0.917 126 G HN 0.568 nan 8.290 nan 0.000 0.480 127 V N -0.336 119.502 119.914 -0.127 0.000 3.087 127 V HA 0.842 4.961 4.120 -0.001 0.000 0.306 127 V C -1.339 174.496 176.094 -0.431 0.000 1.187 127 V CA -0.244 61.827 62.300 -0.381 0.000 0.999 127 V CB 1.941 33.372 31.823 -0.654 0.000 1.049 127 V HN 1.200 nan 8.190 nan 0.000 0.431 128 Q N 3.712 123.170 119.800 -0.569 0.000 2.353 128 Q HA 0.615 4.954 4.340 -0.001 0.000 0.268 128 Q C -2.167 173.508 176.000 -0.543 0.000 1.045 128 Q CA -0.575 54.997 55.803 -0.386 0.000 0.811 128 Q CB 2.055 30.722 28.738 -0.118 0.000 1.305 128 Q HN 0.705 nan 8.270 nan 0.000 0.447 129 F N 1.361 121.321 119.950 0.017 0.000 2.469 129 F HA 0.524 5.050 4.527 -0.001 0.000 0.332 129 F C 0.274 176.251 175.800 0.294 0.000 1.103 129 F CA -0.542 57.519 58.000 0.102 0.000 0.979 129 F CB 2.278 41.231 39.000 -0.078 0.000 1.137 129 F HN 0.541 nan 8.300 nan 0.000 0.463 130 S N 4.251 120.232 115.700 0.469 0.000 2.570 130 S HA 0.902 5.372 4.470 -0.001 0.000 0.286 130 S C -0.998 173.556 174.600 -0.077 0.000 1.099 130 S CA -0.692 57.573 58.200 0.109 0.000 0.913 130 S CB 2.656 65.782 63.200 -0.124 0.000 1.085 130 S HN 0.883 nan 8.310 nan 0.000 0.480 131 R N 1.251 121.437 120.500 -0.524 0.000 2.753 131 R HA 0.472 4.812 4.340 -0.001 0.000 0.272 131 R C -2.083 173.781 176.300 -0.725 0.000 1.034 131 R CA -0.649 54.990 56.100 -0.768 0.000 0.869 131 R CB 0.931 30.250 30.300 -1.636 0.000 1.264 131 R HN 0.800 nan 8.270 nan 0.000 0.481 132 I N 1.536 121.763 120.570 -0.572 0.000 2.406 132 I HA 0.232 4.401 4.170 -0.001 0.000 0.290 132 I C -0.247 175.626 176.117 -0.407 0.000 0.999 132 I CA -0.534 60.505 61.300 -0.435 0.000 1.124 132 I CB 2.070 39.900 38.000 -0.283 0.000 1.289 132 I HN 0.418 nan 8.210 nan 0.000 0.441 133 S N 8.545 124.038 115.700 -0.345 0.000 2.434 133 S HA 0.476 4.945 4.470 -0.001 0.000 0.318 133 S C -2.394 172.152 174.600 -0.089 0.000 1.062 133 S CA -1.640 56.428 58.200 -0.220 0.000 1.116 133 S CB 0.508 63.631 63.200 -0.129 0.000 0.977 133 S HN 0.236 nan 8.310 nan 0.000 0.480 134 P HA 0.095 nan 4.420 nan 0.000 0.270 134 P C -0.463 176.851 177.300 0.022 0.000 1.223 134 P CA -0.253 62.832 63.100 -0.026 0.000 0.785 134 P CB 0.269 31.955 31.700 -0.025 0.000 0.923 135 D N 0.597 121.013 120.400 0.027 0.000 2.493 135 D HA 0.246 4.885 4.640 -0.001 0.000 0.240 135 D C 1.394 177.738 176.300 0.074 0.000 1.142 135 D CA 1.655 55.688 54.000 0.055 0.000 0.872 135 D CB -0.425 40.406 40.800 0.051 0.000 1.173 135 D HN 0.688 nan 8.370 nan 0.000 0.467 136 G N 2.912 111.777 108.800 0.108 0.000 2.176 136 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.253 136 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.253 136 G C 0.291 175.272 174.900 0.136 0.000 0.979 136 G CA 0.236 45.408 45.100 0.119 0.000 0.641 136 G HN 0.714 nan 8.290 nan 0.000 0.530 137 E N 1.128 121.415 120.200 0.145 0.000 2.415 137 E HA 0.313 4.662 4.350 -0.001 0.000 0.260 137 E C 0.728 177.487 176.600 0.265 0.000 1.016 137 E CA 0.222 56.718 56.400 0.159 0.000 0.924 137 E CB 0.089 29.861 29.700 0.120 0.000 0.961 137 E HN 0.278 nan 8.360 nan 0.000 0.459 138 E N 2.828 123.158 120.200 0.217 0.000 2.722 138 E HA -0.286 4.063 4.350 -0.001 0.000 0.265 138 E C 0.657 177.368 176.600 0.186 0.000 1.081 138 E CA 1.030 57.579 56.400 0.250 0.000 0.781 138 E CB -1.820 28.087 29.700 0.345 0.000 1.372 138 E HN 1.046 nan 8.360 nan 0.000 0.423 139 G N -1.187 107.690 108.800 0.127 0.000 2.179 139 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.260 139 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.260 139 G C 0.056 174.944 174.900 -0.021 0.000 0.977 139 G CA 0.550 45.670 45.100 0.034 0.000 0.641 139 G HN 0.288 nan 8.290 nan 0.000 0.533 140 Y N 2.215 122.574 120.300 0.099 0.000 2.319 140 Y HA 0.458 5.007 4.550 -0.002 0.000 0.328 140 Y C -1.468 174.425 175.900 -0.011 0.000 1.133 140 Y CA -1.811 56.324 58.100 0.058 0.000 1.265 140 Y CB 1.003 39.477 38.460 0.024 0.000 1.218 140 Y HN 0.017 nan 8.280 nan 0.000 0.508 141 P HA 0.225 nan 4.420 nan 0.000 0.275 141 P C 0.090 177.411 177.300 0.034 0.000 1.227 141 P CA 0.162 63.237 63.100 -0.041 0.000 0.781 141 P CB 1.088 32.594 31.700 -0.323 0.000 0.906 142 G N 1.618 110.452 108.800 0.056 0.000 2.785 142 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.685 142 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.685 142 G C -0.743 174.181 174.900 0.040 0.000 1.480 142 G CA -0.601 44.527 45.100 0.047 0.000 0.915 142 G HN 0.754 nan 8.290 nan 0.000 0.576 143 E N -0.486 119.729 120.200 0.024 0.000 2.259 143 E HA 0.497 4.846 4.350 -0.001 0.000 0.281 143 E C -0.414 176.181 176.600 -0.009 0.000 1.037 143 E CA -0.780 55.620 56.400 0.000 0.000 0.854 143 E CB 0.800 30.495 29.700 -0.008 0.000 1.051 143 E HN 0.720 nan 8.360 nan 0.000 0.409 144 L N 5.132 126.334 121.223 -0.036 0.000 2.343 144 L HA 0.372 4.711 4.340 -0.001 0.000 0.278 144 L C -1.108 175.684 176.870 -0.129 0.000 0.996 144 L CA -0.418 54.398 54.840 -0.040 0.000 0.831 144 L CB 1.200 43.258 42.059 -0.003 0.000 1.232 144 L HN 0.399 nan 8.230 nan 0.000 0.413 145 K N 4.796 125.121 120.400 -0.124 0.000 2.258 145 K HA 0.605 4.924 4.320 -0.001 0.000 0.284 145 K C -1.112 175.271 176.600 -0.362 0.000 1.051 145 K CA -0.581 55.502 56.287 -0.339 0.000 0.923 145 K CB 1.602 33.917 32.500 -0.309 0.000 1.046 145 K HN 0.423 nan 8.250 nan 0.000 0.474 146 V N 2.557 122.135 119.914 -0.559 0.000 2.823 146 V HA 0.468 4.587 4.120 -0.001 0.000 0.312 146 V C -0.808 175.151 176.094 -0.225 0.000 1.072 146 V CA -1.126 61.074 62.300 -0.167 0.000 0.937 146 V CB 1.905 33.785 31.823 0.095 0.000 1.013 146 V HN 0.755 nan 8.190 nan 0.000 0.430 147 W N 1.927 123.389 121.300 0.270 0.000 2.900 147 W HA 0.675 5.335 4.660 -0.001 0.000 0.336 147 W C -1.460 175.130 176.519 0.118 0.000 1.064 147 W CA -0.644 56.827 57.345 0.210 0.000 1.237 147 W CB 2.312 31.830 29.460 0.097 0.000 1.391 147 W HN 0.313 nan 8.180 nan 0.000 0.468 148 V N 2.776 122.823 119.914 0.222 0.000 2.378 148 V HA 0.423 4.542 4.120 -0.001 0.000 0.288 148 V C -0.073 175.933 176.094 -0.146 0.000 1.016 148 V CA -0.350 61.866 62.300 -0.141 0.000 0.840 148 V CB 1.765 33.362 31.823 -0.376 0.000 0.994 148 V HN 0.447 nan 8.190 nan 0.000 0.431 149 T N 4.969 119.345 114.554 -0.296 0.000 2.792 149 T HA 0.628 4.977 4.350 -0.001 0.000 0.280 149 T C -1.014 173.488 174.700 -0.331 0.000 0.990 149 T CA -0.279 61.692 62.100 -0.215 0.000 0.960 149 T CB 0.769 69.548 68.868 -0.149 0.000 0.939 149 T HN 0.419 nan 8.240 nan 0.000 0.439 150 Y N 2.035 122.283 120.300 -0.088 0.000 2.352 150 Y HA 0.590 5.139 4.550 -0.001 0.000 0.339 150 Y C 1.030 176.899 175.900 -0.053 0.000 0.992 150 Y CA -0.735 57.330 58.100 -0.058 0.000 1.100 150 Y CB 1.846 40.309 38.460 0.004 0.000 1.192 150 Y HN 0.689 nan 8.280 nan 0.000 0.458 151 T N 1.179 115.808 114.554 0.125 0.000 2.903 151 T HA 0.687 5.037 4.350 -0.001 0.000 0.299 151 T C -1.739 173.026 174.700 0.109 0.000 1.093 151 T CA -0.858 61.290 62.100 0.081 0.000 1.002 151 T CB 1.769 70.655 68.868 0.029 0.000 1.127 151 T HN 0.465 nan 8.240 nan 0.000 0.488 152 L N 1.747 123.026 121.223 0.093 0.000 2.362 152 L HA 0.801 5.140 4.340 -0.001 0.000 0.275 152 L C -1.482 175.445 176.870 0.095 0.000 0.998 152 L CA -0.160 54.744 54.840 0.107 0.000 0.820 152 L CB 1.913 44.025 42.059 0.089 0.000 1.270 152 L HN 0.909 nan 8.230 nan 0.000 0.415 153 D N 4.131 124.601 120.400 0.116 0.000 2.363 153 D HA 0.585 5.224 4.640 -0.001 0.000 0.258 153 D C 0.445 176.811 176.300 0.109 0.000 1.259 153 D CA 0.844 54.905 54.000 0.101 0.000 0.921 153 D CB 0.776 41.639 40.800 0.106 0.000 1.201 153 D HN 0.915 nan 8.370 nan 0.000 0.524 154 G N 2.719 111.573 108.800 0.091 0.000 2.536 154 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.277 154 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.277 154 G C 0.885 175.856 174.900 0.118 0.000 1.155 154 G CA 0.067 45.223 45.100 0.092 0.000 0.960 154 G HN 0.945 nan 8.290 nan 0.000 0.544 155 G N 0.557 109.449 108.800 0.153 0.000 3.434 155 G HA2 0.500 4.459 3.960 -0.001 0.000 0.258 155 G HA3 0.500 4.459 3.960 -0.001 0.000 0.258 155 G C 0.251 175.353 174.900 0.338 0.000 1.128 155 G CA 1.071 46.303 45.100 0.220 0.000 0.792 155 G HN 0.719 nan 8.290 nan 0.000 0.539 156 E N 0.544 120.912 120.200 0.280 0.000 2.155 156 E HA 0.448 4.797 4.350 -0.001 0.000 0.264 156 E C -1.308 175.482 176.600 0.317 0.000 0.886 156 E CA -0.816 55.781 56.400 0.327 0.000 0.752 156 E CB 1.412 31.271 29.700 0.264 0.000 1.133 156 E HN 0.067 nan 8.360 nan 0.000 0.414 157 L N 6.373 127.844 121.223 0.412 0.000 2.257 157 L HA 0.484 4.823 4.340 -0.001 0.000 0.290 157 L C -1.391 175.698 176.870 0.366 0.000 1.044 157 L CA -0.184 54.880 54.840 0.372 0.000 0.810 157 L CB 0.831 43.134 42.059 0.406 0.000 1.193 157 L HN 0.510 nan 8.230 nan 0.000 0.425 158 I N 5.708 126.388 120.570 0.183 0.000 2.404 158 I HA 0.487 4.656 4.170 -0.001 0.000 0.293 158 I C -0.690 175.373 176.117 -0.090 0.000 0.992 158 I CA -0.589 60.674 61.300 -0.062 0.000 1.149 158 I CB 1.872 39.743 38.000 -0.216 0.000 1.315 158 I HN 0.253 nan 8.210 nan 0.000 0.446 159 V N 5.706 125.492 119.914 -0.214 0.000 2.495 159 V HA 0.517 4.636 4.120 -0.001 0.000 0.298 159 V C -0.349 175.433 176.094 -0.521 0.000 1.031 159 V CA -0.701 61.362 62.300 -0.396 0.000 0.871 159 V CB 1.659 33.301 31.823 -0.301 0.000 0.988 159 V HN 0.814 nan 8.190 nan 0.000 0.432 160 N N 2.907 121.240 118.700 -0.612 0.000 2.249 160 N HA 0.472 5.211 4.740 -0.001 0.000 0.296 160 N C -2.117 173.101 175.510 -0.485 0.000 1.051 160 N CA -0.376 52.416 53.050 -0.431 0.000 0.815 160 N CB 2.539 40.864 38.487 -0.271 0.000 1.487 160 N HN 0.571 nan 8.380 nan 0.000 0.475 161 Y N 1.468 121.777 120.300 0.015 0.000 2.341 161 Y HA 0.509 5.058 4.550 -0.002 0.000 0.338 161 Y C 0.273 176.328 175.900 0.258 0.000 0.965 161 Y CA -0.763 57.441 58.100 0.173 0.000 1.108 161 Y CB 1.613 40.259 38.460 0.311 0.000 1.180 161 Y HN 0.263 nan 8.280 nan 0.000 0.458 162 R N 1.767 122.557 120.500 0.484 0.000 2.750 162 R HA 0.958 5.297 4.340 -0.001 0.000 0.281 162 R C -1.328 175.355 176.300 0.637 0.000 0.972 162 R CA -1.088 55.300 56.100 0.480 0.000 0.912 162 R CB 2.270 32.713 30.300 0.239 0.000 1.187 162 R HN 0.795 nan 8.270 nan 0.000 0.464 163 A N 1.768 124.928 122.820 0.567 0.000 2.605 163 A HA 0.446 4.765 4.320 -0.001 0.000 0.294 163 A C -1.821 175.986 177.584 0.371 0.000 1.062 163 A CA -0.761 51.555 52.037 0.465 0.000 0.682 163 A CB 2.042 21.197 19.000 0.258 0.000 1.278 163 A HN 0.606 nan 8.150 nan 0.000 0.410 164 Q N 0.135 120.118 119.800 0.306 0.000 2.285 164 Q HA 0.643 4.982 4.340 -0.001 0.000 0.269 164 Q C -0.554 175.519 176.000 0.120 0.000 1.030 164 Q CA -0.572 55.361 55.803 0.217 0.000 0.788 164 Q CB 2.495 31.393 28.738 0.268 0.000 1.266 164 Q HN 1.219 nan 8.270 nan 0.000 0.438 165 A N 0.965 123.839 122.820 0.091 0.000 2.312 165 A HA 0.511 4.830 4.320 -0.001 0.000 0.326 165 A C 0.653 178.270 177.584 0.054 0.000 1.172 165 A CA -0.461 51.609 52.037 0.055 0.000 0.821 165 A CB 0.893 19.918 19.000 0.042 0.000 1.166 165 A HN 0.825 nan 8.150 nan 0.000 0.493 166 S N 0.808 116.533 115.700 0.041 0.000 2.548 166 S HA 0.234 4.703 4.470 -0.001 0.000 0.215 166 S C 0.423 175.048 174.600 0.042 0.000 0.976 166 S CA 0.221 58.446 58.200 0.042 0.000 0.908 166 S CB -0.041 63.179 63.200 0.034 0.000 0.781 166 S HN 0.733 nan 8.310 nan 0.000 0.519 167 Q N -0.106 119.719 119.800 0.042 0.000 2.386 167 Q HA 0.570 4.909 4.340 -0.001 0.000 0.274 167 Q C -1.434 174.588 176.000 0.037 0.000 1.011 167 Q CA -0.659 55.170 55.803 0.044 0.000 0.867 167 Q CB 2.276 31.043 28.738 0.049 0.000 1.409 167 Q HN 0.389 nan 8.270 nan 0.000 0.395 168 A N 1.590 124.434 122.820 0.041 0.000 2.591 168 A HA 0.240 4.559 4.320 -0.001 0.000 0.244 168 A C -0.020 177.571 177.584 0.013 0.000 1.031 168 A CA 1.374 53.432 52.037 0.035 0.000 0.767 168 A CB 0.066 19.096 19.000 0.050 0.000 0.942 168 A HN 0.504 nan 8.150 nan 0.000 0.514 169 T N 3.980 118.536 114.554 0.002 0.000 2.886 169 T HA 0.610 4.959 4.350 -0.001 0.000 0.330 169 T C -3.278 171.385 174.700 -0.060 0.000 1.488 169 T CA -1.092 60.996 62.100 -0.021 0.000 1.054 169 T CB 1.813 70.678 68.868 -0.004 0.000 1.348 169 T HN 0.408 nan 8.240 nan 0.000 0.489 170 P HA 0.524 nan 4.420 nan 0.000 0.279 170 P C -1.245 175.920 177.300 -0.224 0.000 1.239 170 P CA -0.357 62.635 63.100 -0.180 0.000 0.789 170 P CB 1.025 32.530 31.700 -0.325 0.000 0.933 171 V N 3.180 122.950 119.914 -0.239 0.000 2.733 171 V HA 0.513 4.632 4.120 -0.001 0.000 0.306 171 V C -0.437 175.441 176.094 -0.360 0.000 1.084 171 V CA -0.381 61.670 62.300 -0.415 0.000 0.905 171 V CB 1.950 33.395 31.823 -0.630 0.000 1.010 171 V HN 0.568 nan 8.190 nan 0.000 0.424 172 N N 4.008 122.485 118.700 -0.370 0.000 2.699 172 N HA 0.485 5.224 4.740 -0.001 0.000 0.271 172 N C -1.635 173.720 175.510 -0.258 0.000 1.216 172 N CA -0.259 52.667 53.050 -0.208 0.000 0.844 172 N CB 0.983 39.393 38.487 -0.128 0.000 1.462 172 N HN 0.641 nan 8.380 nan 0.000 0.555 173 L N 1.405 122.471 121.223 -0.261 0.000 2.329 173 L HA 0.776 5.115 4.340 -0.001 0.000 0.279 173 L C 0.542 177.045 176.870 -0.612 0.000 1.014 173 L CA -0.542 54.065 54.840 -0.389 0.000 0.814 173 L CB 2.032 43.877 42.059 -0.357 0.000 1.257 173 L HN 0.418 nan 8.230 nan 0.000 0.424 174 T N 0.769 115.080 114.554 -0.405 0.000 2.665 174 T HA 0.292 4.641 4.350 -0.001 0.000 0.303 174 T C -1.828 172.930 174.700 0.097 0.000 1.334 174 T CA -0.654 61.323 62.100 -0.206 0.000 1.011 174 T CB 1.955 70.777 68.868 -0.076 0.000 1.573 174 T HN 0.623 nan 8.240 nan 0.000 0.492 175 N N 0.842 119.677 118.700 0.226 0.000 2.354 175 N HA 0.227 4.966 4.740 -0.001 0.000 0.287 175 N C -0.903 174.692 175.510 0.141 0.000 1.016 175 N CA -0.241 52.955 53.050 0.243 0.000 0.871 175 N CB 1.237 39.923 38.487 0.332 0.000 1.299 175 N HN 0.673 nan 8.380 nan 0.000 0.482 176 H N 2.122 121.201 119.070 0.014 0.000 2.640 176 H HA 0.200 4.755 4.556 -0.001 0.000 0.312 176 H C -0.305 174.972 175.328 -0.085 0.000 1.110 176 H CA -0.006 55.999 56.048 -0.072 0.000 1.098 176 H CB 0.222 29.934 29.762 -0.083 0.000 1.485 176 H HN 0.371 nan 8.280 nan 0.000 0.526 177 S N 0.842 116.468 115.700 -0.123 0.000 2.562 177 S HA 0.093 4.562 4.470 -0.001 0.000 0.281 177 S C -0.633 173.654 174.600 -0.522 0.000 1.333 177 S CA -0.075 57.944 58.200 -0.302 0.000 1.052 177 S CB 0.265 63.074 63.200 -0.652 0.000 0.884 177 S HN 0.273 nan 8.310 nan 0.000 0.506 178 Y N 2.313 122.301 120.300 -0.520 0.000 2.331 178 Y HA 0.496 5.045 4.550 -0.001 0.000 0.338 178 Y C -0.167 175.329 175.900 -0.675 0.000 0.976 178 Y CA -0.943 56.867 58.100 -0.484 0.000 1.137 178 Y CB 0.472 38.787 38.460 -0.241 0.000 1.172 178 Y HN 0.484 nan 8.280 nan 0.000 0.478 179 F N 1.842 121.507 119.950 -0.475 0.000 2.483 179 F HA 0.481 5.007 4.527 -0.001 0.000 0.329 179 F C 0.295 175.821 175.800 -0.457 0.000 1.064 179 F CA -0.870 56.822 58.000 -0.514 0.000 0.986 179 F CB 1.358 39.867 39.000 -0.818 0.000 1.218 179 F HN 0.385 nan 8.300 nan 0.000 0.484 180 N N 2.177 120.951 118.700 0.123 0.000 2.664 180 N HA 0.178 4.917 4.740 -0.001 0.000 0.268 180 N C 0.109 175.812 175.510 0.322 0.000 1.222 180 N CA -0.105 53.074 53.050 0.215 0.000 0.805 180 N CB 0.857 39.414 38.487 0.117 0.000 1.399 180 N HN 0.617 nan 8.380 nan 0.000 0.547 181 L N 1.124 122.686 121.223 0.564 0.000 2.187 181 L HA -0.109 4.230 4.340 -0.001 0.000 0.213 181 L C 1.853 178.720 176.870 -0.004 0.000 1.100 181 L CA 1.591 56.596 54.840 0.276 0.000 0.765 181 L CB -0.283 41.895 42.059 0.198 0.000 0.904 181 L HN 0.519 nan 8.230 nan 0.000 0.437 182 A N -0.324 122.381 122.820 -0.191 0.000 2.251 182 A HA 0.414 4.733 4.320 -0.001 0.000 0.209 182 A C 1.072 178.668 177.584 0.021 0.000 1.187 182 A CA 0.694 52.584 52.037 -0.244 0.000 0.823 182 A CB -0.146 18.634 19.000 -0.368 0.000 0.846 182 A HN 0.470 nan 8.150 nan 0.000 0.486 183 G N -0.973 107.869 108.800 0.070 0.000 2.841 183 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.684 183 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.684 183 G C 0.198 175.152 174.900 0.090 0.000 1.273 183 G CA 0.091 45.239 45.100 0.080 0.000 0.811 183 G HN 0.251 nan 8.290 nan 0.000 0.631 184 Q N 0.802 120.652 119.800 0.084 0.000 2.217 184 Q HA -0.203 4.136 4.340 -0.001 0.000 0.209 184 Q C 2.399 178.495 176.000 0.159 0.000 0.988 184 Q CA 2.845 58.711 55.803 0.104 0.000 0.878 184 Q CB -0.144 28.639 28.738 0.075 0.000 0.909 184 Q HN 1.485 nan 8.270 nan 0.000 0.424 185 A N 0.260 123.141 122.820 0.101 0.000 2.251 185 A HA 0.115 4.434 4.320 -0.001 0.000 0.209 185 A C 0.714 178.346 177.584 0.081 0.000 1.187 185 A CA 0.113 52.195 52.037 0.075 0.000 0.823 185 A CB 0.137 19.156 19.000 0.031 0.000 0.846 185 A HN 0.272 nan 8.150 nan 0.000 0.486 186 S N 2.046 117.805 115.700 0.099 0.000 2.510 186 S HA 0.257 4.726 4.470 -0.001 0.000 0.279 186 S C -1.476 173.192 174.600 0.113 0.000 1.284 186 S CA -0.765 57.494 58.200 0.098 0.000 1.059 186 S CB 0.826 64.085 63.200 0.099 0.000 0.901 186 S HN 0.357 nan 8.310 nan 0.000 0.491 187 P HA -0.097 nan 4.420 nan 0.000 0.219 187 P C 0.095 177.462 177.300 0.111 0.000 1.146 187 P CA 1.250 64.409 63.100 0.097 0.000 0.808 187 P CB -0.111 31.633 31.700 0.073 0.000 0.779 188 N N -1.132 117.637 118.700 0.115 0.000 3.039 188 N HA 0.334 5.073 4.740 -0.001 0.000 0.257 188 N C -0.066 175.505 175.510 0.102 0.000 1.497 188 N CA -0.951 52.171 53.050 0.120 0.000 0.861 188 N CB 0.158 38.722 38.487 0.128 0.000 1.479 188 N HN -0.112 nan 8.380 nan 0.000 0.547 189 I N -4.007 116.596 120.570 0.055 0.000 3.966 189 I HA 0.501 4.670 4.170 -0.001 0.000 0.324 189 I C 0.192 176.378 176.117 0.115 0.000 1.517 189 I CA -0.511 60.745 61.300 -0.073 0.000 1.117 189 I CB 0.081 37.851 38.000 -0.382 0.000 1.190 189 I HN 0.239 nan 8.210 nan 0.000 0.466 190 N N 3.122 121.905 118.700 0.138 0.000 2.184 190 N HA -0.217 4.522 4.740 -0.001 0.000 0.190 190 N C 1.230 176.847 175.510 0.179 0.000 1.011 190 N CA 2.147 55.278 53.050 0.133 0.000 0.867 190 N CB -0.234 38.324 38.487 0.119 0.000 0.993 190 N HN 0.694 nan 8.380 nan 0.000 0.433 191 D N -1.462 119.094 120.400 0.260 0.000 2.349 191 D HA -0.038 4.601 4.640 -0.001 0.000 0.224 191 D C -0.172 176.283 176.300 0.259 0.000 1.029 191 D CA 0.095 54.235 54.000 0.233 0.000 0.879 191 D CB -0.746 40.205 40.800 0.251 0.000 0.906 191 D HN 0.219 nan 8.370 nan 0.000 0.528 192 H N 1.090 120.227 119.070 0.112 0.000 2.610 192 H HA 0.263 4.819 4.556 -0.001 0.000 0.336 192 H C 0.360 175.700 175.328 0.020 0.000 1.087 192 H CA -0.515 55.583 56.048 0.084 0.000 1.405 192 H CB 0.852 30.636 29.762 0.037 0.000 1.460 192 H HN 0.166 nan 8.280 nan 0.000 0.538 193 E N 3.112 123.362 120.200 0.082 0.000 2.156 193 E HA 0.471 4.820 4.350 -0.001 0.000 0.279 193 E C -1.369 175.211 176.600 -0.034 0.000 0.965 193 E CA -0.764 55.655 56.400 0.032 0.000 0.789 193 E CB 1.105 30.834 29.700 0.049 0.000 1.098 193 E HN 0.236 nan 8.360 nan 0.000 0.397 194 V N 3.334 123.174 119.914 -0.124 0.000 2.680 194 V HA 0.467 4.586 4.120 -0.001 0.000 0.309 194 V C -0.398 175.507 176.094 -0.314 0.000 1.052 194 V CA -0.608 61.529 62.300 -0.273 0.000 0.908 194 V CB 2.210 33.805 31.823 -0.380 0.000 1.001 194 V HN 0.857 nan 8.190 nan 0.000 0.431 195 T N 5.275 119.623 114.554 -0.343 0.000 2.881 195 T HA 0.695 5.044 4.350 -0.001 0.000 0.290 195 T C -0.727 173.733 174.700 -0.401 0.000 1.000 195 T CA -0.250 61.674 62.100 -0.294 0.000 0.978 195 T CB 1.261 70.055 68.868 -0.124 0.000 0.997 195 T HN 0.413 nan 8.240 nan 0.000 0.443 196 I N 1.984 122.292 120.570 -0.437 0.000 2.499 196 I HA 0.313 4.482 4.170 -0.001 0.000 0.288 196 I C 0.161 176.114 176.117 -0.273 0.000 1.048 196 I CA -0.711 60.279 61.300 -0.517 0.000 1.062 196 I CB 2.551 40.015 38.000 -0.894 0.000 1.238 196 I HN 0.625 nan 8.210 nan 0.000 0.426 197 E N 5.565 125.660 120.200 -0.175 0.000 1.852 197 E HA 0.470 4.819 4.350 -0.001 0.000 0.276 197 E C -0.644 175.935 176.600 -0.035 0.000 1.163 197 E CA -0.224 56.156 56.400 -0.033 0.000 1.117 197 E CB 0.408 30.175 29.700 0.112 0.000 1.124 197 E HN 0.661 nan 8.360 nan 0.000 0.458 198 A N 2.871 125.684 122.820 -0.011 0.000 2.422 198 A HA 0.339 4.658 4.320 -0.001 0.000 0.302 198 A C -0.340 177.279 177.584 0.059 0.000 1.041 198 A CA -0.745 51.321 52.037 0.048 0.000 0.708 198 A CB 1.428 20.529 19.000 0.169 0.000 1.257 198 A HN 0.394 nan 8.150 nan 0.000 0.414 199 D N 0.490 120.912 120.400 0.036 0.000 2.388 199 D HA 0.134 4.773 4.640 -0.001 0.000 0.208 199 D C 0.807 177.126 176.300 0.030 0.000 1.035 199 D CA 1.834 55.854 54.000 0.033 0.000 0.875 199 D CB 0.702 41.511 40.800 0.016 0.000 0.984 199 D HN 0.732 nan 8.370 nan 0.000 0.508 200 T N -1.927 112.624 114.554 -0.006 0.000 2.901 200 T HA 0.638 4.987 4.350 -0.001 0.000 0.293 200 T C -0.693 173.923 174.700 -0.139 0.000 1.084 200 T CA -0.968 61.084 62.100 -0.081 0.000 1.008 200 T CB 2.164 70.938 68.868 -0.158 0.000 1.170 200 T HN 0.103 nan 8.240 nan 0.000 0.509 201 Y N -0.543 119.519 120.300 -0.396 0.000 2.625 201 Y HA 0.743 5.293 4.550 -0.002 0.000 0.338 201 Y C -2.090 173.469 175.900 -0.568 0.000 1.123 201 Y CA -1.890 55.845 58.100 -0.608 0.000 1.046 201 Y CB 1.323 39.261 38.460 -0.870 0.000 1.299 201 Y HN 0.674 nan 8.280 nan 0.000 0.464 202 L N 4.173 125.004 121.223 -0.653 0.000 2.264 202 L HA 0.497 4.836 4.340 -0.001 0.000 0.287 202 L C -2.498 174.166 176.870 -0.344 0.000 1.039 202 L CA -1.951 52.552 54.840 -0.562 0.000 0.829 202 L CB 0.984 42.788 42.059 -0.426 0.000 1.211 202 L HN 0.422 nan 8.230 nan 0.000 0.427 203 P HA 0.199 nan 4.420 nan 0.000 0.272 203 P C -0.617 176.671 177.300 -0.018 0.000 1.223 203 P CA -0.221 62.796 63.100 -0.138 0.000 0.784 203 P CB 1.424 32.985 31.700 -0.231 0.000 0.923 204 V N -1.675 118.281 119.914 0.070 0.000 3.102 204 V HA 0.645 4.764 4.120 -0.001 0.000 0.312 204 V C -0.278 175.851 176.094 0.058 0.000 1.135 204 V CA -1.134 61.192 62.300 0.044 0.000 1.022 204 V CB 1.739 33.570 31.823 0.013 0.000 1.056 204 V HN 0.545 nan 8.190 nan 0.000 0.436 205 D N 0.926 121.353 120.400 0.044 0.000 2.440 205 D HA 0.153 4.792 4.640 -0.001 0.000 0.269 205 D C 1.202 177.534 176.300 0.054 0.000 1.249 205 D CA 0.270 54.298 54.000 0.047 0.000 1.055 205 D CB 0.258 41.079 40.800 0.035 0.000 1.104 205 D HN 0.748 nan 8.370 nan 0.000 0.561 206 E N -0.753 119.478 120.200 0.052 0.000 2.209 206 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 206 E C 1.139 177.772 176.600 0.055 0.000 0.993 206 E CA 1.763 58.197 56.400 0.056 0.000 0.819 206 E CB -1.095 28.634 29.700 0.048 0.000 0.745 206 E HN 0.612 nan 8.360 nan 0.000 0.477 207 T N -1.027 113.553 114.554 0.043 0.000 3.145 207 T HA 0.385 4.734 4.350 -0.001 0.000 0.255 207 T C 1.081 175.802 174.700 0.034 0.000 1.039 207 T CA -0.124 61.999 62.100 0.038 0.000 0.928 207 T CB -0.349 68.534 68.868 0.025 0.000 1.029 207 T HN 0.242 nan 8.240 nan 0.000 0.554 208 L N -0.385 120.861 121.223 0.040 0.000 4.291 208 L HA -0.111 4.228 4.340 -0.001 0.000 0.413 208 L C -0.524 176.352 176.870 0.009 0.000 1.162 208 L CA -0.022 54.832 54.840 0.023 0.000 0.961 208 L CB -1.822 40.256 42.059 0.032 0.000 2.095 208 L HN 0.391 nan 8.230 nan 0.000 0.838 209 I N 1.028 121.611 120.570 0.021 0.000 2.392 209 I HA 0.405 4.574 4.170 -0.001 0.000 0.295 209 I C -1.691 174.453 176.117 0.046 0.000 0.985 209 I CA -2.495 58.824 61.300 0.030 0.000 1.221 209 I CB 1.298 39.314 38.000 0.026 0.000 1.366 209 I HN -0.235 nan 8.210 nan 0.000 0.467 210 P HA 0.042 nan 4.420 nan 0.000 0.266 210 P C 0.987 178.336 177.300 0.081 0.000 1.195 210 P CA 0.113 63.277 63.100 0.107 0.000 0.768 210 P CB 0.287 32.141 31.700 0.256 0.000 0.838 211 T N -0.325 114.257 114.554 0.047 0.000 2.995 211 T HA 0.082 4.431 4.350 -0.001 0.000 0.269 211 T C 1.388 176.103 174.700 0.024 0.000 1.091 211 T CA 1.108 63.222 62.100 0.023 0.000 1.128 211 T CB -0.843 68.027 68.868 0.003 0.000 0.891 211 T HN 0.643 nan 8.240 nan 0.000 0.492 212 G N 0.708 109.561 108.800 0.089 0.000 2.218 212 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 212 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 212 G C -0.156 174.826 174.900 0.138 0.000 0.994 212 G CA 0.083 45.237 45.100 0.090 0.000 0.637 212 G HN 0.834 nan 8.290 nan 0.000 0.505 213 E N 0.654 120.881 120.200 0.046 0.000 2.331 213 E HA 0.497 4.846 4.350 -0.001 0.000 0.272 213 E C -0.185 176.362 176.600 -0.089 0.000 1.036 213 E CA -0.531 55.858 56.400 -0.018 0.000 0.864 213 E CB 1.200 30.849 29.700 -0.084 0.000 1.035 213 E HN 0.122 nan 8.360 nan 0.000 0.408 214 V N 4.153 124.013 119.914 -0.090 0.000 2.288 214 V HA 0.392 4.511 4.120 -0.001 0.000 0.266 214 V C 0.151 176.083 176.094 -0.270 0.000 1.048 214 V CA -0.455 61.720 62.300 -0.209 0.000 0.842 214 V CB 0.311 32.092 31.823 -0.069 0.000 1.064 214 V HN 0.708 nan 8.190 nan 0.000 0.472 215 A N 7.841 130.371 122.820 -0.483 0.000 2.303 215 A HA 0.895 5.214 4.320 -0.001 0.000 0.317 215 A C -2.639 174.790 177.584 -0.258 0.000 1.149 215 A CA -1.859 49.941 52.037 -0.395 0.000 0.822 215 A CB 0.854 19.552 19.000 -0.504 0.000 1.131 215 A HN 0.544 nan 8.150 nan 0.000 0.493 216 P HA 0.159 nan 4.420 nan 0.000 0.275 216 P C 1.035 178.419 177.300 0.141 0.000 1.227 216 P CA -0.154 62.960 63.100 0.023 0.000 0.781 216 P CB 0.870 32.589 31.700 0.032 0.000 0.906 217 V N -0.284 119.732 119.914 0.171 0.000 3.461 217 V HA -0.017 4.103 4.120 -0.001 0.000 0.267 217 V C 0.897 177.082 176.094 0.152 0.000 1.186 217 V CA 0.681 63.109 62.300 0.214 0.000 1.154 217 V CB -1.071 30.861 31.823 0.182 0.000 0.802 217 V HN 0.368 nan 8.190 nan 0.000 0.474 218 Q N 2.088 121.957 119.800 0.115 0.000 2.362 218 Q HA 0.143 4.482 4.340 -0.001 0.000 0.305 218 Q C 1.369 177.438 176.000 0.116 0.000 1.120 218 Q CA 1.589 57.450 55.803 0.096 0.000 1.011 218 Q CB 0.039 28.819 28.738 0.070 0.000 1.048 218 Q HN 1.094 nan 8.270 nan 0.000 0.386 219 G N 2.900 111.774 108.800 0.124 0.000 2.176 219 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.252 219 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.252 219 G C 0.227 175.242 174.900 0.192 0.000 1.024 219 G CA 0.664 45.854 45.100 0.150 0.000 0.755 219 G HN 0.766 nan 8.290 nan 0.000 0.507 220 T N -4.636 110.027 114.554 0.181 0.000 2.888 220 T HA 0.817 5.166 4.350 -0.001 0.000 0.288 220 T C 1.325 176.009 174.700 -0.026 0.000 1.063 220 T CA 0.249 62.462 62.100 0.188 0.000 1.010 220 T CB 1.693 70.725 68.868 0.273 0.000 1.214 220 T HN 1.378 nan 8.240 nan 0.000 0.533 221 A N -0.247 122.421 122.820 -0.253 0.000 2.168 221 A HA 0.246 4.565 4.320 -0.001 0.000 0.215 221 A C 1.220 178.498 177.584 -0.509 0.000 1.152 221 A CA 0.486 51.954 52.037 -0.947 0.000 0.716 221 A CB -1.084 17.405 19.000 -0.852 0.000 0.794 221 A HN 0.732 nan 8.150 nan 0.000 0.465 222 F N 0.042 119.850 119.950 -0.235 0.000 2.773 222 F HA 0.132 4.658 4.527 -0.002 0.000 0.304 222 F C 0.631 176.378 175.800 -0.089 0.000 1.129 222 F CA -0.445 57.417 58.000 -0.229 0.000 1.378 222 F CB 0.222 38.705 39.000 -0.862 0.000 1.095 222 F HN 0.076 nan 8.300 nan 0.000 0.565 223 D N 1.513 121.923 120.400 0.017 0.000 2.393 223 D HA 0.165 4.804 4.640 -0.001 0.000 0.232 223 D C 0.385 176.619 176.300 -0.110 0.000 1.192 223 D CA 0.199 54.204 54.000 0.009 0.000 0.882 223 D CB 0.585 41.401 40.800 0.027 0.000 1.038 223 D HN 0.247 nan 8.370 nan 0.000 0.499 224 L N 3.892 125.033 121.223 -0.137 0.000 2.965 224 L HA 0.269 4.608 4.340 -0.001 0.000 0.254 224 L C 2.074 178.813 176.870 -0.219 0.000 1.220 224 L CA -0.323 54.342 54.840 -0.291 0.000 1.023 224 L CB 0.261 42.015 42.059 -0.508 0.000 1.355 224 L HN 0.132 nan 8.230 nan 0.000 0.545 225 R N 0.619 121.047 120.500 -0.120 0.000 2.127 225 R HA -0.028 4.311 4.340 -0.001 0.000 0.238 225 R C 0.323 176.573 176.300 -0.084 0.000 1.134 225 R CA 1.013 57.065 56.100 -0.081 0.000 0.975 225 R CB 0.051 30.329 30.300 -0.036 0.000 0.865 225 R HN 0.256 nan 8.270 nan 0.000 0.447 226 K N 1.032 121.376 120.400 -0.093 0.000 2.270 226 K HA 0.308 4.627 4.320 -0.001 0.000 0.255 226 K C -2.577 173.957 176.600 -0.110 0.000 0.936 226 K CA -2.413 53.825 56.287 -0.082 0.000 0.809 226 K CB 1.832 34.302 32.500 -0.050 0.000 1.131 226 K HN -0.182 nan 8.250 nan 0.000 0.427 227 P HA -0.096 nan 4.420 nan 0.000 0.263 227 P C -0.534 176.712 177.300 -0.090 0.000 1.175 227 P CA -0.072 62.968 63.100 -0.100 0.000 0.761 227 P CB 0.401 32.064 31.700 -0.061 0.000 0.794 228 V N 0.019 119.860 119.914 -0.121 0.000 2.925 228 V HA 0.427 4.546 4.120 -0.001 0.000 0.311 228 V C -0.430 175.644 176.094 -0.034 0.000 1.104 228 V CA -0.998 61.248 62.300 -0.089 0.000 0.954 228 V CB 2.344 34.032 31.823 -0.226 0.000 1.022 228 V HN 0.450 nan 8.190 nan 0.000 0.427 229 E N 2.750 122.973 120.200 0.039 0.000 2.003 229 E HA 0.161 4.510 4.350 -0.001 0.000 0.279 229 E C 0.793 177.459 176.600 0.109 0.000 1.132 229 E CA -0.356 56.086 56.400 0.070 0.000 0.888 229 E CB 1.211 30.955 29.700 0.073 0.000 1.056 229 E HN 0.808 nan 8.360 nan 0.000 0.399 230 L N 5.603 126.887 121.223 0.101 0.000 2.064 230 L HA -0.316 4.023 4.340 -0.001 0.000 0.234 230 L C 1.942 178.888 176.870 0.126 0.000 1.103 230 L CA 2.893 57.811 54.840 0.129 0.000 0.824 230 L CB -1.122 40.995 42.059 0.096 0.000 0.919 230 L HN 0.763 nan 8.230 nan 0.000 0.447 231 G N -1.453 107.405 108.800 0.096 0.000 2.628 231 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.217 231 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.217 231 G C 1.647 176.589 174.900 0.070 0.000 1.240 231 G CA 1.122 46.266 45.100 0.074 0.000 0.792 231 G HN 0.476 nan 8.290 nan 0.000 0.593 232 K N -0.282 120.167 120.400 0.081 0.000 2.034 232 K HA -0.299 4.020 4.320 -0.001 0.000 0.214 232 K C 2.236 178.892 176.600 0.093 0.000 1.051 232 K CA 2.170 58.499 56.287 0.069 0.000 0.931 232 K CB -0.457 32.089 32.500 0.076 0.000 0.715 232 K HN 0.469 nan 8.250 nan 0.000 0.446 233 H N 0.581 119.693 119.070 0.070 0.000 2.289 233 H HA -0.122 4.433 4.556 -0.001 0.000 0.296 233 H C 2.069 177.466 175.328 0.114 0.000 1.091 233 H CA 2.318 58.444 56.048 0.131 0.000 1.274 233 H CB -0.297 29.513 29.762 0.079 0.000 1.364 233 H HN 0.165 nan 8.280 nan 0.000 0.490 234 L N -0.175 121.058 121.223 0.017 0.000 2.083 234 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 234 L C 2.775 179.555 176.870 -0.150 0.000 1.083 234 L CA 1.642 56.403 54.840 -0.131 0.000 0.752 234 L CB -0.465 41.516 42.059 -0.131 0.000 0.899 234 L HN 0.451 nan 8.230 nan 0.000 0.433 235 Q N 0.020 119.752 119.800 -0.113 0.000 2.020 235 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 235 Q C 1.746 177.506 176.000 -0.399 0.000 0.982 235 Q CA 1.877 57.575 55.803 -0.175 0.000 0.838 235 Q CB 0.069 28.752 28.738 -0.093 0.000 0.899 235 Q HN 0.410 nan 8.270 nan 0.000 0.423 236 D N -0.504 119.703 120.400 -0.322 0.000 2.221 236 D HA -0.150 4.489 4.640 -0.001 0.000 0.204 236 D C 0.821 176.646 176.300 -0.791 0.000 0.982 236 D CA 1.075 54.782 54.000 -0.489 0.000 0.857 236 D CB -0.027 40.575 40.800 -0.330 0.000 0.934 236 D HN 0.257 nan 8.370 nan 0.000 0.475 237 F N -0.422 119.186 119.950 -0.569 0.000 2.653 237 F HA 0.133 4.659 4.527 -0.001 0.000 0.304 237 F C 0.249 175.867 175.800 -0.302 0.000 1.092 237 F CA -0.259 57.487 58.000 -0.424 0.000 1.279 237 F CB -0.122 38.603 39.000 -0.457 0.000 1.044 237 F HN -0.052 nan 8.300 nan 0.000 0.564 238 H N 0.739 119.780 119.070 -0.048 0.000 2.592 238 H HA -0.154 4.401 4.556 -0.001 0.000 0.323 238 H C -0.166 175.128 175.328 -0.058 0.000 1.117 238 H CA 0.322 56.340 56.048 -0.049 0.000 1.120 238 H CB -1.466 28.270 29.762 -0.043 0.000 1.561 238 H HN 0.238 nan 8.280 nan 0.000 0.409 239 L N 1.340 122.522 121.223 -0.067 0.000 2.365 239 L HA 0.183 4.522 4.340 -0.001 0.000 0.273 239 L C 1.604 178.384 176.870 -0.149 0.000 1.000 239 L CA -0.307 54.436 54.840 -0.163 0.000 0.819 239 L CB 1.787 43.618 42.059 -0.379 0.000 1.284 239 L HN 0.305 nan 8.230 nan 0.000 0.418 240 N N 1.625 120.262 118.700 -0.107 0.000 2.270 240 N HA -0.022 4.717 4.740 -0.001 0.000 0.181 240 N C 0.417 175.900 175.510 -0.045 0.000 1.016 240 N CA 1.026 54.056 53.050 -0.034 0.000 0.870 240 N CB 0.749 39.231 38.487 -0.008 0.000 0.979 240 N HN 0.844 nan 8.380 nan 0.000 0.431 241 G N -0.992 107.654 108.800 -0.257 0.000 2.333 241 G HA2 0.310 4.269 3.960 -0.001 0.000 0.288 241 G HA3 0.310 4.269 3.960 -0.001 0.000 0.288 241 G C -1.860 172.722 174.900 -0.530 0.000 1.286 241 G CA -0.815 44.024 45.100 -0.436 0.000 0.865 241 G HN 0.067 nan 8.290 nan 0.000 0.506 242 F N -0.035 119.836 119.950 -0.132 0.000 2.538 242 F HA 0.720 5.247 4.527 -0.001 0.000 0.325 242 F C -0.008 175.896 175.800 0.174 0.000 1.066 242 F CA -0.282 57.781 58.000 0.105 0.000 0.946 242 F CB 2.676 41.736 39.000 0.099 0.000 1.199 242 F HN 0.370 nan 8.300 nan 0.000 0.473 243 D N 0.805 121.593 120.400 0.646 0.000 3.937 243 D HA 0.152 4.791 4.640 -0.001 0.000 0.250 243 D C -1.374 174.934 176.300 0.013 0.000 1.434 243 D CA -0.250 53.956 54.000 0.345 0.000 0.834 243 D CB -0.400 40.564 40.800 0.273 0.000 1.395 243 D HN 0.529 nan 8.370 nan 0.000 0.778 244 H N -0.657 118.642 119.070 0.380 0.000 2.894 244 H HA 0.521 5.076 4.556 -0.001 0.000 0.368 244 H C -0.437 175.007 175.328 0.195 0.000 1.181 244 H CA -0.974 55.204 56.048 0.216 0.000 1.146 244 H CB 1.287 31.133 29.762 0.138 0.000 1.839 244 H HN 0.032 nan 8.280 nan 0.000 0.557 245 N N 1.006 119.765 118.700 0.098 0.000 2.425 245 N HA 0.260 4.999 4.740 -0.001 0.000 0.268 245 N C -1.576 173.830 175.510 -0.174 0.000 0.991 245 N CA -0.359 52.702 53.050 0.018 0.000 0.931 245 N CB 0.486 38.879 38.487 -0.156 0.000 1.130 245 N HN 0.236 nan 8.380 nan 0.000 0.493 246 F N 2.741 122.630 119.950 -0.100 0.000 2.408 246 F HA 0.324 4.850 4.527 -0.002 0.000 0.344 246 F C 0.310 175.957 175.800 -0.256 0.000 1.112 246 F CA -0.886 57.026 58.000 -0.147 0.000 1.096 246 F CB 0.801 39.728 39.000 -0.122 0.000 1.129 246 F HN 0.400 nan 8.300 nan 0.000 0.486 247 C N 5.598 124.759 119.300 -0.230 0.000 2.442 247 C HA 0.350 4.809 4.460 -0.001 0.000 0.362 247 C C 0.545 175.535 174.990 -0.000 0.000 1.242 247 C CA -1.244 57.625 59.018 -0.249 0.000 1.741 247 C CB -1.425 26.017 27.740 -0.497 0.000 2.378 247 C HN 0.540 nan 8.230 nan 0.000 0.549 248 L N 4.245 125.519 121.223 0.085 0.000 2.380 248 L HA 0.194 4.533 4.340 -0.001 0.000 0.273 248 L C 0.839 177.677 176.870 -0.053 0.000 1.138 248 L CA 0.083 54.936 54.840 0.023 0.000 0.832 248 L CB 0.509 42.609 42.059 0.069 0.000 1.124 248 L HN 0.640 nan 8.230 nan 0.000 0.454 249 K N 3.457 123.788 120.400 -0.114 0.000 2.083 249 K HA 0.304 4.623 4.320 -0.001 0.000 0.246 249 K C 0.149 176.550 176.600 -0.331 0.000 1.160 249 K CA -0.135 56.072 56.287 -0.133 0.000 1.060 249 K CB -0.046 32.412 32.500 -0.071 0.000 1.417 249 K HN 0.760 nan 8.250 nan 0.000 0.329 250 G N 0.657 109.248 108.800 -0.348 0.000 2.680 250 G HA2 0.429 4.388 3.960 -0.001 0.000 0.290 250 G HA3 0.429 4.388 3.960 -0.001 0.000 0.290 250 G C -0.458 174.370 174.900 -0.119 0.000 1.355 250 G CA -0.640 44.158 45.100 -0.503 0.000 0.903 250 G HN 0.391 nan 8.290 nan 0.000 0.474 251 S N -0.376 115.329 115.700 0.008 0.000 2.496 251 S HA 0.494 4.963 4.470 -0.001 0.000 0.260 251 S C 0.500 175.202 174.600 0.170 0.000 1.122 251 S CA -0.506 57.742 58.200 0.079 0.000 1.019 251 S CB 0.893 64.146 63.200 0.089 0.000 1.226 251 S HN 0.372 nan 8.310 nan 0.000 0.502 252 K N 0.344 120.826 120.400 0.136 0.000 2.374 252 K HA 0.405 4.724 4.320 -0.001 0.000 0.202 252 K C -0.025 176.649 176.600 0.122 0.000 1.040 252 K CA -0.007 56.359 56.287 0.131 0.000 1.085 252 K CB 0.042 32.556 32.500 0.022 0.000 0.873 252 K HN 0.476 nan 8.250 nan 0.000 0.539 253 E N 1.817 122.105 120.200 0.146 0.000 2.408 253 E HA 0.010 4.359 4.350 -0.001 0.000 0.259 253 E C -0.262 176.388 176.600 0.083 0.000 1.110 253 E CA -0.200 56.263 56.400 0.104 0.000 0.929 253 E CB 0.548 30.301 29.700 0.089 0.000 0.971 253 E HN -0.010 nan 8.360 nan 0.000 0.438 254 K N 3.115 123.500 120.400 -0.024 0.000 2.472 254 K HA -0.048 4.271 4.320 -0.001 0.000 0.280 254 K C -0.664 175.897 176.600 -0.065 0.000 1.028 254 K CA 0.364 56.539 56.287 -0.186 0.000 1.045 254 K CB 0.056 32.242 32.500 -0.522 0.000 0.902 254 K HN 0.570 nan 8.250 nan 0.000 0.478 255 H N 2.316 121.436 119.070 0.084 0.000 2.851 255 H HA 0.228 4.783 4.556 -0.001 0.000 0.372 255 H C -0.891 174.527 175.328 0.150 0.000 1.158 255 H CA -0.975 55.144 56.048 0.119 0.000 1.159 255 H CB 0.639 30.449 29.762 0.080 0.000 1.757 255 H HN 0.405 nan 8.280 nan 0.000 0.546 256 F N 1.994 122.030 119.950 0.143 0.000 2.572 256 F HA 0.165 4.691 4.527 -0.001 0.000 0.370 256 F C 0.805 176.507 175.800 -0.164 0.000 1.103 256 F CA 0.081 57.954 58.000 -0.211 0.000 1.286 256 F CB 0.785 39.676 39.000 -0.183 0.000 1.105 256 F HN 0.754 nan 8.300 nan 0.000 0.583 257 C N 4.809 123.331 119.300 -1.296 0.000 2.485 257 C HA 0.859 5.318 4.460 -0.001 0.000 0.445 257 C C 0.377 174.617 174.990 -1.250 0.000 1.404 257 C CA 0.726 59.216 59.018 -0.880 0.000 2.577 257 C CB -0.528 26.930 27.740 -0.470 0.000 2.780 257 C HN 1.094 nan 8.230 nan 0.000 0.574 258 A N 0.551 122.449 122.820 -1.537 0.000 2.599 258 A HA 0.825 5.144 4.320 -0.001 0.000 0.290 258 A C -1.175 175.993 177.584 -0.693 0.000 1.101 258 A CA -0.548 50.862 52.037 -1.044 0.000 0.674 258 A CB 0.891 19.465 19.000 -0.710 0.000 1.277 258 A HN 0.632 nan 8.150 nan 0.000 0.419 259 R N 0.378 120.713 120.500 -0.275 0.000 2.533 259 R HA 0.665 5.004 4.340 -0.001 0.000 0.288 259 R C -2.284 173.926 176.300 -0.151 0.000 1.039 259 R CA -0.336 55.719 56.100 -0.074 0.000 0.909 259 R CB 1.993 32.380 30.300 0.145 0.000 1.195 259 R HN 0.618 nan 8.270 nan 0.000 0.438 260 V N 4.279 124.131 119.914 -0.105 0.000 2.531 260 V HA 0.421 4.541 4.120 -0.001 0.000 0.301 260 V C -0.697 175.451 176.094 0.089 0.000 1.034 260 V CA -0.714 61.547 62.300 -0.065 0.000 0.865 260 V CB 1.575 33.343 31.823 -0.092 0.000 0.995 260 V HN 0.771 nan 8.190 nan 0.000 0.424 261 H N 4.201 123.260 119.070 -0.019 0.000 2.529 261 H HA 0.442 4.997 4.556 -0.001 0.000 0.348 261 H C -1.381 173.948 175.328 0.002 0.000 1.079 261 H CA -0.623 55.425 56.048 -0.000 0.000 1.198 261 H CB 1.698 31.445 29.762 -0.025 0.000 1.521 261 H HN 0.844 nan 8.280 nan 0.000 0.514 262 H N 4.403 123.117 119.070 -0.594 0.000 2.632 262 H HA 0.262 4.817 4.556 -0.001 0.000 0.258 262 H C 0.393 175.304 175.328 -0.695 0.000 1.278 262 H CA 0.149 55.826 56.048 -0.618 0.000 1.352 262 H CB 0.843 30.357 29.762 -0.412 0.000 1.418 262 H HN 0.871 nan 8.280 nan 0.000 0.513 263 A N 3.906 126.058 122.820 -1.114 0.000 1.903 263 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 263 A C 2.429 179.735 177.584 -0.463 0.000 1.191 263 A CA 1.923 53.562 52.037 -0.663 0.000 0.638 263 A CB -0.740 18.075 19.000 -0.309 0.000 0.823 263 A HN 0.731 nan 8.150 nan 0.000 0.451 264 A N -0.473 121.940 122.820 -0.678 0.000 2.019 264 A HA -0.047 4.272 4.320 -0.001 0.000 0.219 264 A C 2.392 179.822 177.584 -0.256 0.000 1.164 264 A CA 2.401 54.194 52.037 -0.407 0.000 0.644 264 A CB -0.597 18.199 19.000 -0.340 0.000 0.805 264 A HN 1.144 nan 8.150 nan 0.000 0.449 265 S N -3.087 112.426 115.700 -0.312 0.000 2.505 265 S HA 0.400 4.869 4.470 -0.001 0.000 0.216 265 S C 1.470 176.078 174.600 0.012 0.000 1.018 265 S CA 1.176 59.370 58.200 -0.009 0.000 0.911 265 S CB 0.022 63.371 63.200 0.247 0.000 0.818 265 S HN 1.903 nan 8.310 nan 0.000 0.497 266 G N 1.648 110.416 108.800 -0.053 0.000 2.162 266 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.260 266 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.260 266 G C 0.126 175.139 174.900 0.188 0.000 0.976 266 G CA 0.155 45.315 45.100 0.101 0.000 0.655 266 G HN 0.610 nan 8.290 nan 0.000 0.533 267 R N -0.422 120.174 120.500 0.160 0.000 2.590 267 R HA 0.479 4.818 4.340 -0.001 0.000 0.274 267 R C -0.084 176.391 176.300 0.290 0.000 1.061 267 R CA 0.146 56.384 56.100 0.231 0.000 1.081 267 R CB 1.087 31.535 30.300 0.247 0.000 0.984 267 R HN 0.139 nan 8.270 nan 0.000 0.448 268 V N 4.338 124.411 119.914 0.264 0.000 2.709 268 V HA 0.384 4.503 4.120 -0.001 0.000 0.308 268 V C -1.109 175.025 176.094 0.068 0.000 1.062 268 V CA -0.960 61.457 62.300 0.195 0.000 0.901 268 V CB 1.871 33.773 31.823 0.133 0.000 1.003 268 V HN 0.484 nan 8.190 nan 0.000 0.425 269 L N 3.631 124.826 121.223 -0.046 0.000 2.381 269 L HA 0.743 5.082 4.340 -0.001 0.000 0.274 269 L C -0.619 176.124 176.870 -0.212 0.000 0.988 269 L CA 0.113 54.756 54.840 -0.327 0.000 0.824 269 L CB 1.952 43.741 42.059 -0.451 0.000 1.263 269 L HN 0.765 nan 8.230 nan 0.000 0.410 270 E N 4.168 124.242 120.200 -0.209 0.000 2.224 270 E HA 0.580 4.929 4.350 -0.001 0.000 0.265 270 E C -1.444 175.027 176.600 -0.216 0.000 0.878 270 E CA -0.872 55.456 56.400 -0.120 0.000 0.759 270 E CB 2.719 32.489 29.700 0.117 0.000 1.164 270 E HN 0.415 nan 8.360 nan 0.000 0.414 271 V N 3.835 123.461 119.914 -0.479 0.000 2.384 271 V HA 0.346 4.465 4.120 -0.001 0.000 0.287 271 V C -1.123 174.541 176.094 -0.717 0.000 1.020 271 V CA -0.691 61.309 62.300 -0.500 0.000 0.850 271 V CB 0.313 31.850 31.823 -0.477 0.000 0.987 271 V HN 0.566 nan 8.190 nan 0.000 0.436 272 Y N 2.378 122.585 120.300 -0.154 0.000 2.446 272 Y HA 0.780 5.329 4.550 -0.001 0.000 0.338 272 Y C 0.516 176.476 175.900 0.099 0.000 1.055 272 Y CA -0.534 57.516 58.100 -0.083 0.000 1.101 272 Y CB 2.326 40.675 38.460 -0.186 0.000 1.221 272 Y HN 0.608 nan 8.280 nan 0.000 0.460 273 T N -1.123 113.484 114.554 0.087 0.000 2.769 273 T HA 0.289 4.638 4.350 -0.001 0.000 0.306 273 T C 0.429 174.990 174.700 -0.232 0.000 1.400 273 T CA -0.007 62.151 62.100 0.096 0.000 1.007 273 T CB 1.070 69.922 68.868 -0.027 0.000 1.392 273 T HN 0.738 nan 8.240 nan 0.000 0.500 274 T N -0.421 114.153 114.554 0.033 0.000 3.037 274 T HA 0.258 4.607 4.350 -0.001 0.000 0.251 274 T C 0.605 175.458 174.700 0.254 0.000 1.079 274 T CA -0.123 62.017 62.100 0.066 0.000 1.067 274 T CB 0.089 69.079 68.868 0.204 0.000 0.948 274 T HN 0.496 nan 8.240 nan 0.000 0.496 275 Q N 2.284 122.183 119.800 0.166 0.000 2.392 275 Q HA 0.163 4.503 4.340 -0.001 0.000 0.262 275 Q C -1.834 174.333 176.000 0.278 0.000 1.003 275 Q CA -1.560 54.280 55.803 0.063 0.000 0.888 275 Q CB 1.037 29.739 28.738 -0.060 0.000 1.260 275 Q HN 0.228 nan 8.270 nan 0.000 0.435 276 P HA 0.056 nan 4.420 nan 0.000 0.249 276 P C 0.009 177.563 177.300 0.423 0.000 1.229 276 P CA 0.536 63.777 63.100 0.235 0.000 0.788 276 P CB 0.496 32.218 31.700 0.037 0.000 1.072 277 G N -1.468 107.530 108.800 0.331 0.000 2.684 277 G HA2 0.520 4.479 3.960 -0.001 0.000 0.290 277 G HA3 0.520 4.479 3.960 -0.001 0.000 0.290 277 G C -2.156 172.834 174.900 0.150 0.000 1.425 277 G CA -0.461 44.808 45.100 0.282 0.000 0.822 277 G HN -0.080 nan 8.290 nan 0.000 0.482 278 V N -0.037 119.947 119.914 0.116 0.000 2.655 278 V HA 0.574 4.693 4.120 -0.001 0.000 0.301 278 V C -1.172 175.042 176.094 0.200 0.000 1.082 278 V CA -0.687 61.679 62.300 0.110 0.000 0.899 278 V CB 1.882 33.716 31.823 0.019 0.000 1.014 278 V HN 0.856 nan 8.190 nan 0.000 0.429 279 Q N 4.831 124.747 119.800 0.193 0.000 2.307 279 Q HA 0.374 4.713 4.340 -0.001 0.000 0.259 279 Q C -1.278 174.945 176.000 0.371 0.000 0.998 279 Q CA 0.101 56.057 55.803 0.254 0.000 0.923 279 Q CB 0.819 29.657 28.738 0.167 0.000 1.196 279 Q HN 0.598 nan 8.270 nan 0.000 0.416 280 F N 5.978 126.102 119.950 0.289 0.000 2.385 280 F HA 0.392 4.918 4.527 -0.001 0.000 0.360 280 F C -1.700 174.332 175.800 0.387 0.000 1.122 280 F CA -1.182 56.955 58.000 0.230 0.000 1.090 280 F CB 0.418 39.425 39.000 0.011 0.000 1.150 280 F HN 0.547 nan 8.300 nan 0.000 0.472 281 Y N 4.541 124.758 120.300 -0.139 0.000 2.354 281 Y HA 0.309 4.858 4.550 -0.001 0.000 0.330 281 Y C 0.061 175.812 175.900 -0.248 0.000 1.011 281 Y CA -1.072 56.940 58.100 -0.148 0.000 1.099 281 Y CB 1.614 40.070 38.460 -0.006 0.000 1.179 281 Y HN 0.557 nan 8.280 nan 0.000 0.442 282 T N 1.471 115.604 114.554 -0.701 0.000 3.330 282 T HA 0.312 4.661 4.350 -0.001 0.000 0.249 282 T C 1.122 175.461 174.700 -0.600 0.000 0.980 282 T CA 0.038 61.771 62.100 -0.613 0.000 0.920 282 T CB -0.728 67.784 68.868 -0.593 0.000 1.065 282 T HN 1.563 nan 8.240 nan 0.000 0.588 283 G N 2.521 110.560 108.800 -1.269 0.000 2.395 283 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.300 283 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.300 283 G C 0.832 175.590 174.900 -0.236 0.000 0.998 283 G CA 0.213 44.880 45.100 -0.721 0.000 1.046 283 G HN 0.568 nan 8.290 nan 0.000 0.513 284 N N -0.454 118.016 118.700 -0.383 0.000 2.309 284 N HA -0.059 4.680 4.740 -0.001 0.000 0.182 284 N C 1.587 176.996 175.510 -0.167 0.000 1.018 284 N CA 1.226 54.185 53.050 -0.151 0.000 0.876 284 N CB -0.235 38.103 38.487 -0.248 0.000 0.972 284 N HN 0.613 nan 8.380 nan 0.000 0.434 285 F N 0.854 120.989 119.950 0.308 0.000 2.797 285 F HA 0.229 4.755 4.527 -0.001 0.000 0.302 285 F C 0.866 176.792 175.800 0.210 0.000 1.130 285 F CA -0.358 57.801 58.000 0.265 0.000 1.387 285 F CB -0.005 39.183 39.000 0.312 0.000 1.107 285 F HN -0.175 nan 8.300 nan 0.000 0.577 286 L N 1.712 123.131 121.223 0.327 0.000 2.426 286 L HA 0.069 4.408 4.340 -0.001 0.000 0.271 286 L C 0.400 177.382 176.870 0.186 0.000 1.169 286 L CA -0.007 54.988 54.840 0.257 0.000 0.836 286 L CB 0.426 42.619 42.059 0.222 0.000 1.112 286 L HN 0.155 nan 8.230 nan 0.000 0.465 287 D N 0.351 120.858 120.400 0.179 0.000 2.599 287 D HA 0.124 4.763 4.640 -0.001 0.000 0.249 287 D C 0.981 177.342 176.300 0.103 0.000 1.313 287 D CA 0.054 54.129 54.000 0.125 0.000 0.815 287 D CB 0.489 41.364 40.800 0.126 0.000 1.077 287 D HN 0.670 nan 8.370 nan 0.000 0.492 288 G N 1.240 110.115 108.800 0.124 0.000 2.321 288 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.287 288 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.287 288 G C 0.867 175.803 174.900 0.060 0.000 1.018 288 G CA 1.180 46.335 45.100 0.091 0.000 0.855 288 G HN 0.702 nan 8.290 nan 0.000 0.507 289 T N -2.526 112.078 114.554 0.083 0.000 3.134 289 T HA 0.601 4.950 4.350 -0.001 0.000 0.260 289 T C 0.735 175.472 174.700 0.061 0.000 1.027 289 T CA -0.281 61.853 62.100 0.057 0.000 0.913 289 T CB 0.424 69.328 68.868 0.061 0.000 1.046 289 T HN 0.344 nan 8.240 nan 0.000 0.553 290 L N 2.188 123.464 121.223 0.088 0.000 2.309 290 L HA 0.479 4.818 4.340 -0.001 0.000 0.282 290 L C 0.157 177.019 176.870 -0.014 0.000 1.036 290 L CA -1.142 53.768 54.840 0.117 0.000 0.806 290 L CB 1.731 43.971 42.059 0.302 0.000 1.220 290 L HN 0.206 nan 8.230 nan 0.000 0.429 291 K N 2.695 123.119 120.400 0.040 0.000 2.111 291 K HA 0.276 4.595 4.320 -0.001 0.000 0.249 291 K C 0.390 177.006 176.600 0.026 0.000 1.157 291 K CA -0.330 55.947 56.287 -0.016 0.000 1.048 291 K CB 0.183 32.687 32.500 0.007 0.000 1.498 291 K HN 0.684 nan 8.250 nan 0.000 0.344 292 G N 2.293 110.905 108.800 -0.313 0.000 2.485 292 G HA2 0.081 4.040 3.960 -0.001 0.000 0.260 292 G HA3 0.081 4.040 3.960 -0.001 0.000 0.260 292 G C -0.544 174.238 174.900 -0.196 0.000 1.459 292 G CA -0.781 44.074 45.100 -0.407 0.000 1.060 292 G HN 0.430 nan 8.290 nan 0.000 0.546 293 K N 0.486 120.785 120.400 -0.167 0.000 2.185 293 K HA 0.192 4.511 4.320 -0.001 0.000 0.271 293 K C -0.213 176.338 176.600 -0.082 0.000 1.013 293 K CA -0.333 55.912 56.287 -0.069 0.000 0.943 293 K CB 0.541 33.022 32.500 -0.032 0.000 0.998 293 K HN 0.406 nan 8.250 nan 0.000 0.468 294 N N 1.269 119.941 118.700 -0.047 0.000 2.725 294 N HA -0.201 4.538 4.740 -0.001 0.000 0.251 294 N C 0.612 176.080 175.510 -0.070 0.000 1.031 294 N CA 1.192 54.216 53.050 -0.043 0.000 0.720 294 N CB -1.599 36.871 38.487 -0.028 0.000 0.930 294 N HN 1.072 nan 8.380 nan 0.000 0.543 295 G N -1.602 107.148 108.800 -0.084 0.000 2.205 295 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.269 295 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.269 295 G C 0.448 175.248 174.900 -0.166 0.000 0.977 295 G CA 1.248 46.286 45.100 -0.102 0.000 0.652 295 G HN 1.387 nan 8.290 nan 0.000 0.539 296 A N -0.457 122.231 122.820 -0.219 0.000 2.546 296 A HA 0.537 4.856 4.320 -0.001 0.000 0.243 296 A C 0.542 177.759 177.584 -0.611 0.000 1.063 296 A CA 0.763 52.589 52.037 -0.351 0.000 0.757 296 A CB 0.748 19.547 19.000 -0.335 0.000 0.991 296 A HN 1.153 nan 8.150 nan 0.000 0.503 297 V N 3.344 122.974 119.914 -0.474 0.000 2.630 297 V HA 0.415 4.534 4.120 -0.001 0.000 0.305 297 V C -0.956 174.905 176.094 -0.388 0.000 1.046 297 V CA -0.338 61.710 62.300 -0.420 0.000 0.934 297 V CB 1.621 33.342 31.823 -0.170 0.000 1.003 297 V HN 0.761 nan 8.190 nan 0.000 0.451 298 Y N 5.818 126.116 120.300 -0.004 0.000 2.587 298 Y HA 0.402 4.951 4.550 -0.002 0.000 0.328 298 Y C -2.107 173.826 175.900 0.054 0.000 0.980 298 Y CA -2.625 55.488 58.100 0.022 0.000 1.272 298 Y CB 1.025 39.506 38.460 0.034 0.000 1.094 298 Y HN 0.511 nan 8.280 nan 0.000 0.503 299 P HA 0.012 nan 4.420 nan 0.000 0.274 299 P C -0.467 176.900 177.300 0.112 0.000 1.256 299 P CA -0.729 62.438 63.100 0.112 0.000 0.795 299 P CB 0.978 32.721 31.700 0.071 0.000 1.038 300 K N 0.784 121.206 120.400 0.036 0.000 2.484 300 K HA -0.114 4.205 4.320 -0.001 0.000 0.280 300 K C -0.181 176.399 176.600 -0.033 0.000 1.013 300 K CA 0.359 56.618 56.287 -0.047 0.000 1.029 300 K CB -0.463 31.910 32.500 -0.213 0.000 0.902 300 K HN 0.500 nan 8.250 nan 0.000 0.481 301 H N 0.618 119.676 119.070 -0.019 0.000 3.080 301 H HA -0.147 4.408 4.556 -0.001 0.000 0.254 301 H C 0.819 176.155 175.328 0.014 0.000 1.179 301 H CA 1.246 57.273 56.048 -0.036 0.000 1.144 301 H CB -2.166 27.573 29.762 -0.038 0.000 1.261 301 H HN 0.728 nan 8.280 nan 0.000 0.333 302 S N -1.218 114.581 115.700 0.164 0.000 2.562 302 S HA 0.397 4.866 4.470 -0.001 0.000 0.221 302 S C 1.248 175.912 174.600 0.107 0.000 0.975 302 S CA 0.475 58.763 58.200 0.146 0.000 0.918 302 S CB 1.112 64.430 63.200 0.197 0.000 0.772 302 S HN 0.829 nan 8.310 nan 0.000 0.531 303 G N 0.717 109.582 108.800 0.108 0.000 2.673 303 G HA2 0.551 4.510 3.960 -0.001 0.000 0.292 303 G HA3 0.551 4.510 3.960 -0.001 0.000 0.292 303 G C -1.265 173.709 174.900 0.123 0.000 1.450 303 G CA -1.052 44.102 45.100 0.090 0.000 0.837 303 G HN 0.392 nan 8.290 nan 0.000 0.505 304 F N -0.878 119.115 119.950 0.071 0.000 2.593 304 F HA 0.859 5.385 4.527 -0.001 0.000 0.320 304 F C -0.436 175.397 175.800 0.056 0.000 1.060 304 F CA -1.624 56.364 58.000 -0.020 0.000 0.940 304 F CB 1.234 40.240 39.000 0.010 0.000 1.268 304 F HN 0.553 nan 8.300 nan 0.000 0.475 305 C N 2.012 121.423 119.300 0.186 0.000 2.561 305 C HA 0.756 5.215 4.460 -0.001 0.000 0.319 305 C C -0.377 174.892 174.990 0.465 0.000 1.198 305 C CA -0.952 58.119 59.018 0.088 0.000 1.665 305 C CB 1.339 28.878 27.740 -0.334 0.000 2.258 305 C HN 0.826 nan 8.230 nan 0.000 0.493 306 L N 2.419 123.895 121.223 0.421 0.000 2.462 306 L HA 0.310 4.650 4.340 -0.001 0.000 0.255 306 L C -0.360 176.661 176.870 0.253 0.000 1.076 306 L CA 0.133 55.197 54.840 0.373 0.000 0.920 306 L CB 0.423 42.695 42.059 0.354 0.000 1.214 306 L HN 0.734 nan 8.230 nan 0.000 0.472 307 E N 1.729 122.023 120.200 0.156 0.000 1.963 307 E HA 0.187 4.536 4.350 -0.001 0.000 0.274 307 E C 0.098 176.755 176.600 0.095 0.000 1.061 307 E CA -0.486 55.977 56.400 0.105 0.000 0.847 307 E CB 0.501 30.219 29.700 0.029 0.000 1.083 307 E HN 0.415 nan 8.360 nan 0.000 0.402 308 T N 1.969 116.577 114.554 0.090 0.000 2.888 308 T HA 0.150 4.499 4.350 -0.001 0.000 0.301 308 T C 0.054 174.754 174.700 -0.001 0.000 1.001 308 T CA -0.501 61.623 62.100 0.039 0.000 1.147 308 T CB 0.702 69.579 68.868 0.015 0.000 0.931 308 T HN 0.639 nan 8.240 nan 0.000 0.541 309 Q N 1.328 121.131 119.800 0.006 0.000 2.973 309 Q HA 0.276 4.615 4.340 -0.001 0.000 0.313 309 Q C -1.740 174.274 176.000 0.024 0.000 0.860 309 Q CA -1.143 54.640 55.803 -0.034 0.000 0.780 309 Q CB 0.655 29.403 28.738 0.018 0.000 1.485 309 Q HN 0.506 nan 8.270 nan 0.000 0.453 310 N N 0.157 118.852 118.700 -0.010 0.000 2.515 310 N HA 0.284 5.023 4.740 -0.001 0.000 0.279 310 N C -0.910 174.712 175.510 0.188 0.000 1.164 310 N CA -0.134 52.925 53.050 0.015 0.000 0.982 310 N CB 0.438 38.886 38.487 -0.065 0.000 1.170 310 N HN 0.465 nan 8.380 nan 0.000 0.474 311 W N 2.008 123.256 121.300 -0.086 0.000 2.231 311 W HA 0.201 4.860 4.660 -0.002 0.000 0.341 311 W C -1.853 174.670 176.519 0.008 0.000 1.298 311 W CA -1.995 55.275 57.345 -0.125 0.000 1.266 311 W CB -1.505 27.686 29.460 -0.447 0.000 1.172 311 W HN 0.413 nan 8.180 nan 0.000 0.568 312 P HA -0.071 nan 4.420 nan 0.000 0.268 312 P C 0.414 177.871 177.300 0.262 0.000 1.205 312 P CA 0.587 63.790 63.100 0.173 0.000 0.771 312 P CB 0.495 32.251 31.700 0.094 0.000 0.858 313 D N 1.429 121.918 120.400 0.148 0.000 2.978 313 D HA -0.263 4.376 4.640 -0.001 0.000 0.205 313 D C 1.304 177.684 176.300 0.133 0.000 1.093 313 D CA 1.442 55.512 54.000 0.118 0.000 1.006 313 D CB -1.399 39.461 40.800 0.099 0.000 1.116 313 D HN 0.352 nan 8.370 nan 0.000 0.419 314 A N -0.103 122.876 122.820 0.265 0.000 1.971 314 A HA -0.242 4.077 4.320 -0.001 0.000 0.222 314 A C 2.456 180.057 177.584 0.029 0.000 1.182 314 A CA 2.182 54.370 52.037 0.253 0.000 0.649 314 A CB -0.743 18.387 19.000 0.217 0.000 0.818 314 A HN 0.678 nan 8.150 nan 0.000 0.458 315 V N 0.350 120.252 119.914 -0.020 0.000 2.688 315 V HA -0.191 3.928 4.120 -0.001 0.000 0.256 315 V C 1.167 177.251 176.094 -0.016 0.000 1.084 315 V CA 2.398 64.659 62.300 -0.066 0.000 1.103 315 V CB -0.628 31.064 31.823 -0.219 0.000 0.688 315 V HN 0.658 nan 8.190 nan 0.000 0.480 316 N N -0.343 118.336 118.700 -0.035 0.000 2.177 316 N HA 0.166 4.906 4.740 -0.001 0.000 0.218 316 N C -0.211 175.209 175.510 -0.150 0.000 1.182 316 N CA 0.015 53.036 53.050 -0.048 0.000 0.882 316 N CB 0.666 39.140 38.487 -0.022 0.000 1.052 316 N HN 0.516 nan 8.380 nan 0.000 0.519 317 Q N 0.593 120.245 119.800 -0.247 0.000 2.401 317 Q HA 0.317 4.656 4.340 -0.001 0.000 0.260 317 Q C -1.990 173.826 176.000 -0.307 0.000 1.034 317 Q CA -1.481 54.029 55.803 -0.487 0.000 0.737 317 Q CB 2.352 30.311 28.738 -1.298 0.000 1.227 317 Q HN 0.013 nan 8.270 nan 0.000 0.488 318 P HA -0.059 nan 4.420 nan 0.000 0.230 318 P C 0.830 178.107 177.300 -0.038 0.000 1.158 318 P CA 0.693 63.743 63.100 -0.084 0.000 0.769 318 P CB 0.511 32.177 31.700 -0.057 0.000 0.807 319 R N -1.555 118.927 120.500 -0.029 0.000 2.317 319 R HA 0.280 4.619 4.340 -0.001 0.000 0.208 319 R C 0.738 177.215 176.300 0.295 0.000 0.914 319 R CA -0.532 55.637 56.100 0.114 0.000 1.060 319 R CB -0.937 29.458 30.300 0.158 0.000 1.015 319 R HN 0.297 nan 8.270 nan 0.000 0.498 320 F N 1.373 121.276 119.950 -0.079 0.000 2.370 320 F HA 0.331 4.857 4.527 -0.002 0.000 0.324 320 F C -1.417 174.142 175.800 -0.403 0.000 1.116 320 F CA -2.674 55.160 58.000 -0.276 0.000 1.123 320 F CB 0.690 39.631 39.000 -0.097 0.000 1.238 320 F HN -0.219 nan 8.300 nan 0.000 0.536 321 P HA 0.057 nan 4.420 nan 0.000 0.267 321 P C -2.542 174.646 177.300 -0.186 0.000 1.200 321 P CA -1.001 61.865 63.100 -0.390 0.000 0.772 321 P CB -0.388 30.970 31.700 -0.570 0.000 0.855 322 P HA -0.037 nan 4.420 nan 0.000 0.265 322 P C 0.283 177.569 177.300 -0.023 0.000 1.193 322 P CA 0.382 63.455 63.100 -0.045 0.000 0.765 322 P CB 0.497 32.184 31.700 -0.022 0.000 0.823 323 V N 3.716 123.623 119.914 -0.012 0.000 3.398 323 V HA 0.190 4.309 4.120 -0.001 0.000 0.298 323 V C 0.350 176.442 176.094 -0.003 0.000 1.496 323 V CA -0.038 62.261 62.300 -0.002 0.000 1.044 323 V CB -0.118 31.679 31.823 -0.043 0.000 0.880 323 V HN 0.328 nan 8.190 nan 0.000 0.443 324 L N 1.593 122.818 121.223 0.003 0.000 2.349 324 L HA 0.388 4.727 4.340 -0.001 0.000 0.275 324 L C -0.374 176.522 176.870 0.044 0.000 1.115 324 L CA -0.181 54.663 54.840 0.006 0.000 0.820 324 L CB 1.547 43.614 42.059 0.012 0.000 1.135 324 L HN 0.228 nan 8.230 nan 0.000 0.445 325 L N 4.808 126.053 121.223 0.037 0.000 2.305 325 L HA 0.465 4.804 4.340 -0.001 0.000 0.284 325 L C -0.315 176.586 176.870 0.052 0.000 1.013 325 L CA -0.054 54.827 54.840 0.069 0.000 0.819 325 L CB 1.024 43.127 42.059 0.074 0.000 1.227 325 L HN 0.499 nan 8.230 nan 0.000 0.417 326 R N 4.454 124.989 120.500 0.059 0.000 2.758 326 R HA 0.576 4.915 4.340 -0.001 0.000 0.265 326 R C -2.477 173.856 176.300 0.056 0.000 1.016 326 R CA -2.016 54.114 56.100 0.051 0.000 1.040 326 R CB 0.935 31.262 30.300 0.045 0.000 1.152 326 R HN 0.435 nan 8.270 nan 0.000 0.503 327 P HA -0.016 nan 4.420 nan 0.000 0.266 327 P C 0.593 177.922 177.300 0.050 0.000 1.195 327 P CA 0.896 64.028 63.100 0.052 0.000 0.768 327 P CB 0.607 32.335 31.700 0.046 0.000 0.838 328 G N 1.562 110.394 108.800 0.053 0.000 2.358 328 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.224 328 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.224 328 G C 0.139 175.068 174.900 0.048 0.000 1.073 328 G CA 0.057 45.184 45.100 0.045 0.000 0.635 328 G HN 0.604 nan 8.290 nan 0.000 0.509 329 E N 0.747 120.981 120.200 0.057 0.000 2.602 329 E HA 0.666 5.015 4.350 -0.001 0.000 0.255 329 E C -0.070 176.580 176.600 0.083 0.000 1.268 329 E CA -0.500 55.935 56.400 0.059 0.000 1.007 329 E CB 0.992 30.728 29.700 0.060 0.000 1.208 329 E HN 0.390 nan 8.360 nan 0.000 0.584 330 E N 0.305 120.555 120.200 0.082 0.000 2.274 330 E HA 0.123 4.472 4.350 -0.001 0.000 0.269 330 E C -1.921 174.765 176.600 0.143 0.000 0.891 330 E CA -0.632 55.839 56.400 0.117 0.000 0.784 330 E CB 1.083 30.824 29.700 0.068 0.000 1.225 330 E HN 0.531 nan 8.360 nan 0.000 0.412 331 Y N 3.803 124.152 120.300 0.082 0.000 2.359 331 Y HA 0.318 4.868 4.550 -0.001 0.000 0.330 331 Y C -0.728 175.224 175.900 0.086 0.000 1.143 331 Y CA 0.495 58.650 58.100 0.092 0.000 1.318 331 Y CB 0.931 39.473 38.460 0.136 0.000 1.234 331 Y HN 0.504 nan 8.280 nan 0.000 0.522 332 D N 5.019 125.143 120.400 -0.460 0.000 2.419 332 D HA 0.205 4.844 4.640 -0.001 0.000 0.219 332 D C -1.821 174.148 176.300 -0.550 0.000 1.349 332 D CA -0.436 53.380 54.000 -0.305 0.000 0.964 332 D CB 0.226 40.917 40.800 -0.182 0.000 1.463 332 D HN 0.717 nan 8.370 nan 0.000 0.573 333 H N 1.573 120.517 119.070 -0.210 0.000 2.768 333 H HA 0.628 5.183 4.556 -0.001 0.000 0.371 333 H C -0.619 174.707 175.328 -0.003 0.000 1.151 333 H CA -0.443 55.531 56.048 -0.122 0.000 1.165 333 H CB 2.453 32.114 29.762 -0.169 0.000 1.722 333 H HN 0.203 nan 8.280 nan 0.000 0.543 334 T N 1.753 116.324 114.554 0.027 0.000 2.893 334 T HA 0.354 4.703 4.350 -0.001 0.000 0.293 334 T C -0.348 174.095 174.700 -0.427 0.000 1.027 334 T CA -0.520 61.398 62.100 -0.304 0.000 0.988 334 T CB 1.905 70.382 68.868 -0.652 0.000 1.043 334 T HN 0.467 nan 8.240 nan 0.000 0.461 335 T N 2.696 116.960 114.554 -0.484 0.000 2.861 335 T HA 0.487 4.836 4.350 -0.001 0.000 0.287 335 T C -1.121 173.283 174.700 -0.494 0.000 1.003 335 T CA -0.637 61.257 62.100 -0.344 0.000 0.977 335 T CB 0.925 69.699 68.868 -0.158 0.000 0.996 335 T HN 0.416 nan 8.240 nan 0.000 0.448 336 W N 2.919 124.091 121.300 -0.213 0.000 2.475 336 W HA 0.464 5.123 4.660 -0.001 0.000 0.317 336 W C -1.197 175.185 176.519 -0.229 0.000 1.046 336 W CA -0.973 56.319 57.345 -0.088 0.000 1.215 336 W CB 0.984 30.457 29.460 0.021 0.000 1.335 336 W HN 0.581 nan 8.180 nan 0.000 0.471 337 F N 2.628 122.763 119.950 0.307 0.000 2.291 337 F HA 0.226 4.752 4.527 -0.001 0.000 0.368 337 F C 0.652 176.531 175.800 0.131 0.000 1.085 337 F CA -0.570 57.525 58.000 0.159 0.000 1.165 337 F CB 0.749 39.902 39.000 0.255 0.000 1.429 337 F HN 0.025 nan 8.300 nan 0.000 0.503 338 K N 4.536 125.022 120.400 0.144 0.000 2.263 338 K HA 0.347 4.666 4.320 -0.001 0.000 0.282 338 K C -1.142 175.433 176.600 -0.041 0.000 1.089 338 K CA -0.315 56.063 56.287 0.153 0.000 0.907 338 K CB 0.352 32.984 32.500 0.220 0.000 1.148 338 K HN 0.318 nan 8.250 nan 0.000 0.470 339 F N 2.053 122.110 119.950 0.178 0.000 2.394 339 F HA 0.224 4.750 4.527 -0.001 0.000 0.340 339 F C 0.966 176.835 175.800 0.115 0.000 1.105 339 F CA 0.084 58.168 58.000 0.139 0.000 1.124 339 F CB 1.632 40.710 39.000 0.129 0.000 1.145 339 F HN 0.556 nan 8.300 nan 0.000 0.505 340 S N 1.391 117.250 115.700 0.265 0.000 2.903 340 S HA 0.891 5.360 4.470 -0.001 0.000 0.314 340 S C -1.525 173.179 174.600 0.174 0.000 1.177 340 S CA -0.809 57.500 58.200 0.182 0.000 0.859 340 S CB 1.808 65.076 63.200 0.114 0.000 1.265 340 S HN 0.335 nan 8.310 nan 0.000 0.584 341 V N 0.531 120.518 119.914 0.122 0.000 2.686 341 V HA 0.882 5.001 4.120 -0.001 0.000 0.306 341 V C -0.029 176.111 176.094 0.076 0.000 1.065 341 V CA 0.148 62.518 62.300 0.117 0.000 0.894 341 V CB 1.242 33.126 31.823 0.101 0.000 1.004 341 V HN 1.410 nan 8.190 nan 0.000 0.424 342 A N 0.000 122.874 122.820 0.090 0.000 2.254 342 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 342 A CA 0.000 52.047 52.037 0.016 0.000 0.836 342 A CB 0.000 18.915 19.000 -0.142 0.000 0.831 342 A HN 0.000 nan 8.150 nan 0.000 0.486