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 3gfu_1_B DATA FIRST_RESID 11 DATA SEQUENCE RQKWEWKVGT GLNGFXXVLN DLTNGGTKLT ITVTGNKPIL LGRTKEAFAT DATA SEQUENCE PVTGGVDGIP HIAFTDYEGA SVVLRKPXXX XXKNGLAYFV LPMKNAGGTK DATA SEQUENCE VGSVKVNASY AGVLGRGGVT SADGELLSLF AXXXSSIFYG GLPRGSELSA DATA SEQUENCE GSAAAARTKL FGSLSRDDIL GQIQRVNANV TSLVDVXXXX XXXXXXXDGN DATA SEQUENCE VVSAAYALGI ANGQTIEATF NQAVTTSTQW SAPLNVAITY Y 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.278 176.300 -0.037 0.000 0.893 11 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 11 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 12 Q N 1.057 120.839 119.800 -0.030 0.000 2.289 12 Q HA 0.386 4.724 4.340 -0.004 0.000 0.273 12 Q C 1.282 177.253 176.000 -0.048 0.000 1.029 12 Q CA 1.009 56.795 55.803 -0.029 0.000 0.896 12 Q CB 1.217 29.953 28.738 -0.004 0.000 1.182 12 Q HN 0.956 nan 8.270 nan 0.000 0.385 13 K N 3.971 124.329 120.400 -0.070 0.000 2.005 13 K HA -0.035 4.282 4.320 -0.004 0.000 0.206 13 K C -0.229 176.251 176.600 -0.200 0.000 1.044 13 K CA 1.166 57.338 56.287 -0.192 0.000 0.942 13 K CB -0.208 32.111 32.500 -0.302 0.000 0.727 13 K HN 0.704 nan 8.250 nan 0.000 0.439 14 W N -0.236 121.075 121.300 0.018 0.000 2.647 14 W HA 0.533 5.192 4.660 -0.001 0.000 0.353 14 W C -0.024 176.509 176.519 0.022 0.000 1.080 14 W CA -0.698 56.680 57.345 0.054 0.000 1.208 14 W CB 1.559 31.201 29.460 0.303 0.000 1.396 14 W HN 0.317 nan 8.180 nan 0.000 0.573 15 E N 1.601 121.895 120.200 0.158 0.000 2.218 15 E HA 0.327 4.675 4.350 -0.004 0.000 0.263 15 E C -1.871 174.658 176.600 -0.119 0.000 0.879 15 E CA -0.625 55.820 56.400 0.075 0.000 0.762 15 E CB 1.011 30.727 29.700 0.026 0.000 1.166 15 E HN 0.478 nan 8.360 nan 0.000 0.415 16 W N 4.308 125.688 121.300 0.134 0.000 2.785 16 W HA 0.430 5.091 4.660 0.002 0.000 0.333 16 W C -0.492 176.055 176.519 0.047 0.000 1.062 16 W CA -0.578 56.806 57.345 0.064 0.000 1.233 16 W CB 1.698 31.152 29.460 -0.009 0.000 1.413 16 W HN 0.374 nan 8.180 nan 0.000 0.489 17 K N 0.488 121.044 120.400 0.259 0.000 2.568 17 K HA 0.706 5.024 4.320 -0.004 0.000 0.273 17 K C -1.005 175.693 176.600 0.163 0.000 0.951 17 K CA -1.043 55.347 56.287 0.172 0.000 0.854 17 K CB 1.448 34.020 32.500 0.121 0.000 1.424 17 K HN 0.319 nan 8.250 nan 0.000 0.427 18 V N -0.878 119.113 119.914 0.128 0.000 2.997 18 V HA 0.728 4.846 4.120 -0.004 0.000 0.311 18 V C 0.580 176.736 176.094 0.104 0.000 1.066 18 V CA -0.069 62.302 62.300 0.119 0.000 1.039 18 V CB 1.078 32.958 31.823 0.094 0.000 1.081 18 V HN 0.888 nan 8.190 nan 0.000 0.467 19 G N 0.813 109.676 108.800 0.105 0.000 2.572 19 G HA2 0.487 4.445 3.960 -0.004 0.000 0.261 19 G HA3 0.487 4.445 3.960 -0.004 0.000 0.261 19 G C 0.502 175.446 174.900 0.074 0.000 1.197 19 G CA 0.195 45.352 45.100 0.094 0.000 0.870 19 G HN 1.605 nan 8.290 nan 0.000 0.548 20 T N -2.560 112.028 114.554 0.055 0.000 3.337 20 T HA 0.321 4.669 4.350 -0.004 0.000 0.299 20 T C 1.191 175.893 174.700 0.004 0.000 0.998 20 T CA 0.496 62.615 62.100 0.032 0.000 0.948 20 T CB 0.659 69.541 68.868 0.023 0.000 1.170 20 T HN 0.732 nan 8.240 nan 0.000 0.508 21 G N 1.069 109.876 108.800 0.011 0.000 3.502 21 G HA2 0.414 4.372 3.960 -0.004 0.000 0.267 21 G HA3 0.414 4.372 3.960 -0.004 0.000 0.267 21 G C 0.276 175.124 174.900 -0.087 0.000 1.090 21 G CA -0.357 44.720 45.100 -0.038 0.000 0.795 21 G HN 0.441 nan 8.290 nan 0.000 0.535 22 L N 3.109 124.321 121.223 -0.019 0.000 2.727 22 L HA 0.325 4.663 4.340 -0.004 0.000 0.237 22 L C 0.404 177.219 176.870 -0.093 0.000 1.370 22 L CA -0.414 54.457 54.840 0.053 0.000 1.248 22 L CB -1.305 40.888 42.059 0.224 0.000 1.556 22 L HN 0.434 nan 8.230 nan 0.000 0.420 23 N N -2.095 116.272 118.700 -0.555 0.000 3.517 23 N HA 0.275 5.013 4.740 -0.004 0.000 0.329 23 N C 0.474 175.511 175.510 -0.789 0.000 1.569 23 N CA -0.302 52.398 53.050 -0.583 0.000 0.852 23 N CB 0.555 38.904 38.487 -0.230 0.000 1.955 23 N HN -0.047 nan 8.380 nan 0.000 0.555 24 G N -0.297 108.271 108.800 -0.386 0.000 2.341 24 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.292 24 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.292 24 G C -0.473 174.287 174.900 -0.234 0.000 1.021 24 G CA 0.479 45.429 45.100 -0.249 0.000 0.905 24 G HN 0.412 nan 8.290 nan 0.000 0.508 29 L N 1.336 122.645 121.223 0.143 0.000 2.156 29 L HA -0.065 4.273 4.340 -0.004 0.000 0.208 29 L C 2.842 179.747 176.870 0.057 0.000 1.095 29 L CA 1.939 56.851 54.840 0.120 0.000 0.770 29 L CB -0.531 41.614 42.059 0.143 0.000 0.914 29 L HN 0.790 nan 8.230 nan 0.000 0.439 30 N N -0.414 118.317 118.700 0.053 0.000 2.503 30 N HA -0.235 4.503 4.740 -0.004 0.000 0.189 30 N C 1.221 176.745 175.510 0.025 0.000 1.048 30 N CA 1.680 54.748 53.050 0.031 0.000 0.905 30 N CB -0.482 nan 38.487 nan 0.000 0.951 30 N HN 0.342 nan 8.380 nan 0.000 0.446 31 D N -0.786 119.633 120.400 0.033 0.000 2.363 31 D HA 0.223 4.860 4.640 -0.004 0.000 0.214 31 D C 0.168 176.475 176.300 0.012 0.000 1.093 31 D CA -0.332 53.682 54.000 0.023 0.000 0.837 31 D CB -0.071 40.747 40.800 0.029 0.000 0.948 31 D HN 0.495 nan 8.370 nan 0.000 0.507 32 L N 1.167 122.392 121.223 0.004 0.000 2.543 32 L HA 0.021 4.359 4.340 -0.004 0.000 0.285 32 L C 1.219 178.081 176.870 -0.013 0.000 1.236 32 L CA 0.615 55.448 54.840 -0.012 0.000 0.871 32 L CB 0.363 42.389 42.059 -0.054 0.000 1.121 32 L HN 0.062 nan 8.230 nan 0.000 0.501 33 T N -0.969 113.579 114.554 -0.009 0.000 2.864 33 T HA 0.416 4.764 4.350 -0.004 0.000 0.289 33 T C -0.031 174.664 174.700 -0.009 0.000 1.082 33 T CA -0.825 61.269 62.100 -0.010 0.000 1.009 33 T CB 1.502 70.364 68.868 -0.009 0.000 1.234 33 T HN 0.597 nan 8.240 nan 0.000 0.526 34 N N 0.117 118.811 118.700 -0.010 0.000 2.746 34 N HA -0.044 4.694 4.740 -0.004 0.000 0.250 34 N C 0.697 176.202 175.510 -0.009 0.000 1.055 34 N CA 1.357 54.402 53.050 -0.008 0.000 0.699 34 N CB -1.552 36.932 38.487 -0.004 0.000 0.919 34 N HN 1.722 nan 8.380 nan 0.000 0.548 35 G N -1.139 107.651 108.800 -0.015 0.000 2.273 35 G HA2 0.104 4.062 3.960 -0.004 0.000 0.280 35 G HA3 0.104 4.062 3.960 -0.004 0.000 0.280 35 G C 1.035 175.916 174.900 -0.032 0.000 1.047 35 G CA 0.882 45.971 45.100 -0.020 0.000 0.869 35 G HN 1.762 nan 8.290 nan 0.000 0.502 36 G N -1.729 107.044 108.800 -0.045 0.000 2.176 36 G HA2 0.031 3.989 3.960 -0.004 0.000 0.252 36 G HA3 0.031 3.989 3.960 -0.004 0.000 0.252 36 G C 1.042 175.886 174.900 -0.093 0.000 1.024 36 G CA 1.680 46.724 45.100 -0.092 0.000 0.755 36 G HN 2.328 nan 8.290 nan 0.000 0.507 37 T N -5.288 109.268 114.554 0.004 0.000 2.975 37 T HA 0.670 5.018 4.350 -0.004 0.000 0.261 37 T C 0.755 175.572 174.700 0.195 0.000 0.984 37 T CA 1.558 63.727 62.100 0.116 0.000 0.911 37 T CB 0.585 69.496 68.868 0.072 0.000 1.127 37 T HN 1.527 nan 8.240 nan 0.000 0.514 38 K N 0.832 121.296 120.400 0.106 0.000 2.378 38 K HA 0.854 5.172 4.320 -0.004 0.000 0.252 38 K C -1.525 175.103 176.600 0.047 0.000 0.931 38 K CA -1.052 55.269 56.287 0.056 0.000 0.794 38 K CB 1.801 34.300 32.500 -0.002 0.000 1.181 38 K HN 0.378 nan 8.250 nan 0.000 0.425 39 L N 0.790 122.016 121.223 0.004 0.000 2.505 39 L HA 0.661 4.999 4.340 -0.004 0.000 0.266 39 L C -0.863 175.954 176.870 -0.089 0.000 0.954 39 L CA 0.096 54.927 54.840 -0.016 0.000 0.852 39 L CB 2.641 44.723 42.059 0.039 0.000 1.282 39 L HN 0.673 nan 8.230 nan 0.000 0.403 40 T N 6.386 120.900 114.554 -0.066 0.000 2.770 40 T HA 0.612 4.960 4.350 -0.004 0.000 0.283 40 T C -0.185 174.474 174.700 -0.069 0.000 0.988 40 T CA -0.056 61.994 62.100 -0.084 0.000 0.957 40 T CB 0.613 69.443 68.868 -0.063 0.000 0.930 40 T HN 0.420 nan 8.240 nan 0.000 0.443 41 I N 3.126 123.632 120.570 -0.106 0.000 2.321 41 I HA 0.256 4.424 4.170 -0.004 0.000 0.291 41 I C 0.431 176.518 176.117 -0.049 0.000 0.998 41 I CA -0.550 60.691 61.300 -0.098 0.000 1.227 41 I CB 1.442 39.277 38.000 -0.275 0.000 1.368 41 I HN 0.463 nan 8.210 nan 0.000 0.466 42 T N 6.056 120.616 114.554 0.009 0.000 2.738 42 T HA 0.276 4.624 4.350 -0.004 0.000 0.298 42 T C 0.126 174.878 174.700 0.086 0.000 0.962 42 T CA -0.352 61.768 62.100 0.033 0.000 0.972 42 T CB 0.941 69.826 68.868 0.028 0.000 0.928 42 T HN 0.161 nan 8.240 nan 0.000 0.474 43 V N 5.064 125.043 119.914 0.108 0.000 2.614 43 V HA 0.362 4.480 4.120 -0.004 0.000 0.291 43 V C 0.960 177.134 176.094 0.134 0.000 1.049 43 V CA -0.413 61.995 62.300 0.181 0.000 1.038 43 V CB 1.131 33.083 31.823 0.215 0.000 0.980 43 V HN 1.047 nan 8.190 nan 0.000 0.481 44 T N 1.525 116.160 114.554 0.134 0.000 2.823 44 T HA 0.779 5.127 4.350 -0.004 0.000 0.279 44 T C 0.056 174.802 174.700 0.077 0.000 0.998 44 T CA 0.111 62.264 62.100 0.087 0.000 0.994 44 T CB 1.335 70.246 68.868 0.071 0.000 0.960 44 T HN 1.847 nan 8.240 nan 0.000 0.448 45 G N 2.474 111.306 108.800 0.053 0.000 2.746 45 G HA2 -0.108 3.850 3.960 -0.004 0.000 0.685 45 G HA3 -0.108 3.850 3.960 -0.004 0.000 0.685 45 G C -1.086 173.850 174.900 0.060 0.000 1.350 45 G CA -1.138 43.986 45.100 0.039 0.000 0.837 45 G HN 0.948 nan 8.290 nan 0.000 0.564 46 N N 1.192 119.910 118.700 0.029 0.000 2.426 46 N HA 0.357 5.095 4.740 -0.004 0.000 0.257 46 N C -0.278 175.386 175.510 0.257 0.000 1.002 46 N CA -0.278 52.805 53.050 0.055 0.000 0.942 46 N CB 1.440 39.746 38.487 -0.300 0.000 1.112 46 N HN 0.405 nan 8.380 nan 0.000 0.499 47 K N 3.049 123.690 120.400 0.403 0.000 2.292 47 K HA 0.359 4.677 4.320 -0.004 0.000 0.270 47 K C -2.434 174.359 176.600 0.323 0.000 1.062 47 K CA -1.812 54.658 56.287 0.305 0.000 0.916 47 K CB 1.462 34.097 32.500 0.226 0.000 1.166 47 K HN 0.299 nan 8.250 nan 0.000 0.458 48 P HA 0.141 nan 4.420 nan 0.000 0.267 48 P C 0.459 177.809 177.300 0.083 0.000 1.205 48 P CA 0.002 63.188 63.100 0.144 0.000 0.765 48 P CB 0.827 32.642 31.700 0.191 0.000 0.828 49 I N 2.166 122.747 120.570 0.018 0.000 2.685 49 I HA 0.073 4.241 4.170 -0.004 0.000 0.251 49 I C 0.773 176.962 176.117 0.121 0.000 1.102 49 I CA 0.796 62.142 61.300 0.077 0.000 1.442 49 I CB 0.144 38.180 38.000 0.060 0.000 1.194 49 I HN 0.198 nan 8.210 nan 0.000 0.448 50 L N 1.022 122.342 121.223 0.161 0.000 2.464 50 L HA 0.571 4.909 4.340 -0.004 0.000 0.266 50 L C -1.513 175.560 176.870 0.339 0.000 0.965 50 L CA -0.280 54.723 54.840 0.271 0.000 0.833 50 L CB 1.757 44.037 42.059 0.369 0.000 1.296 50 L HN -0.086 nan 8.230 nan 0.000 0.405 51 L N 4.267 125.661 121.223 0.285 0.000 2.365 51 L HA 0.942 5.279 4.340 -0.004 0.000 0.273 51 L C 0.109 176.974 176.870 -0.008 0.000 1.000 51 L CA -0.652 54.314 54.840 0.210 0.000 0.819 51 L CB 2.112 44.251 42.059 0.133 0.000 1.284 51 L HN 0.766 nan 8.230 nan 0.000 0.418 52 G N 1.905 110.515 108.800 -0.317 0.000 2.591 52 G HA2 0.806 4.764 3.960 -0.004 0.000 0.306 52 G HA3 0.806 4.764 3.960 -0.004 0.000 0.306 52 G C -1.501 173.124 174.900 -0.460 0.000 1.334 52 G CA -0.602 43.737 45.100 -1.269 0.000 0.981 52 G HN 0.698 nan 8.290 nan 0.000 0.491 53 R N -0.357 119.955 120.500 -0.313 0.000 2.668 53 R HA 0.670 5.008 4.340 -0.004 0.000 0.272 53 R C -0.400 175.887 176.300 -0.022 0.000 1.019 53 R CA -0.829 55.243 56.100 -0.045 0.000 0.894 53 R CB 0.978 31.247 30.300 -0.052 0.000 1.228 53 R HN 0.601 nan 8.270 nan 0.000 0.460 54 T N -0.131 114.303 114.554 -0.200 0.000 2.930 54 T HA 0.183 4.530 4.350 -0.004 0.000 0.306 54 T C 0.632 175.231 174.700 -0.168 0.000 1.045 54 T CA -0.678 61.190 62.100 -0.386 0.000 1.134 54 T CB 1.245 69.882 68.868 -0.386 0.000 0.961 54 T HN 0.688 nan 8.240 nan 0.000 0.545 55 K N 0.951 121.268 120.400 -0.139 0.000 2.361 55 K HA 0.078 4.396 4.320 -0.004 0.000 0.196 55 K C 0.953 177.517 176.600 -0.059 0.000 1.039 55 K CA 0.424 56.669 56.287 -0.070 0.000 1.001 55 K CB 0.169 32.644 32.500 -0.042 0.000 0.795 55 K HN 0.865 nan 8.250 nan 0.000 0.495 56 E N -0.293 119.866 120.200 -0.068 0.000 2.447 56 E HA 0.391 4.739 4.350 -0.004 0.000 0.279 56 E C -1.548 175.031 176.600 -0.035 0.000 1.053 56 E CA -0.896 55.478 56.400 -0.043 0.000 0.840 56 E CB 0.761 30.447 29.700 -0.024 0.000 1.409 56 E HN -0.098 nan 8.360 nan 0.000 0.461 57 A N 0.608 123.404 122.820 -0.041 0.000 2.332 57 A HA 0.641 4.959 4.320 -0.004 0.000 0.258 57 A C -0.485 177.107 177.584 0.013 0.000 1.087 57 A CA -0.272 51.716 52.037 -0.082 0.000 0.802 57 A CB -0.233 18.700 19.000 -0.112 0.000 1.042 57 A HN 0.596 nan 8.150 nan 0.000 0.489 58 F N -1.067 118.825 119.950 -0.097 0.000 2.601 58 F HA 0.756 5.281 4.527 -0.003 0.000 0.309 58 F C -0.025 175.754 175.800 -0.035 0.000 1.089 58 F CA -0.952 57.006 58.000 -0.071 0.000 0.940 58 F CB 1.190 40.134 39.000 -0.094 0.000 1.273 58 F HN 0.708 nan 8.300 nan 0.000 0.450 59 A N 1.774 124.700 122.820 0.177 0.000 2.401 59 A HA 0.707 5.025 4.320 -0.004 0.000 0.259 59 A C -0.415 177.292 177.584 0.205 0.000 1.103 59 A CA -0.050 52.044 52.037 0.094 0.000 0.789 59 A CB 0.140 19.189 19.000 0.082 0.000 1.035 59 A HN 0.869 nan 8.150 nan 0.000 0.491 60 T N 3.968 118.580 114.554 0.097 0.000 3.105 60 T HA 0.453 4.800 4.350 -0.004 0.000 0.321 60 T C -2.306 172.441 174.700 0.078 0.000 1.135 60 T CA -0.516 61.673 62.100 0.149 0.000 1.053 60 T CB 1.959 70.948 68.868 0.201 0.000 1.133 60 T HN 0.487 nan 8.240 nan 0.000 0.463 61 P HA 0.117 nan 4.420 nan 0.000 0.230 61 P C 0.192 177.523 177.300 0.052 0.000 1.158 61 P CA 0.435 63.568 63.100 0.054 0.000 0.769 61 P CB 0.533 32.265 31.700 0.053 0.000 0.807 62 V N -0.813 119.143 119.914 0.070 0.000 3.120 62 V HA 0.385 4.503 4.120 -0.004 0.000 0.303 62 V C -0.920 175.227 176.094 0.087 0.000 1.238 62 V CA -0.555 61.786 62.300 0.068 0.000 1.008 62 V CB 2.660 34.522 31.823 0.065 0.000 1.064 62 V HN 0.073 nan 8.190 nan 0.000 0.434 63 T N 0.405 115.008 114.554 0.081 0.000 2.823 63 T HA 0.662 5.010 4.350 -0.004 0.000 0.279 63 T C 0.747 175.524 174.700 0.128 0.000 0.998 63 T CA 0.248 62.413 62.100 0.108 0.000 0.994 63 T CB 1.349 70.268 68.868 0.086 0.000 0.960 63 T HN 2.336 nan 8.240 nan 0.000 0.448 64 G N 1.609 110.515 108.800 0.178 0.000 2.143 64 G HA2 -0.054 3.904 3.960 -0.004 0.000 0.249 64 G HA3 -0.054 3.904 3.960 -0.004 0.000 0.249 64 G C 0.527 175.473 174.900 0.077 0.000 0.981 64 G CA -0.051 45.140 45.100 0.152 0.000 0.665 64 G HN 1.306 nan 8.290 nan 0.000 0.528 65 G N -1.281 107.594 108.800 0.125 0.000 2.653 65 G HA2 0.499 4.457 3.960 -0.004 0.000 0.265 65 G HA3 0.499 4.457 3.960 -0.004 0.000 0.265 65 G C 1.321 176.291 174.900 0.117 0.000 1.237 65 G CA 0.522 45.679 45.100 0.096 0.000 0.946 65 G HN 1.110 nan 8.290 nan 0.000 0.522 66 V N -0.080 119.889 119.914 0.093 0.000 2.913 66 V HA -0.065 4.053 4.120 -0.004 0.000 0.260 66 V C 1.972 178.214 176.094 0.246 0.000 1.098 66 V CA 2.413 64.804 62.300 0.150 0.000 1.121 66 V CB -0.626 31.268 31.823 0.119 0.000 0.714 66 V HN 0.775 nan 8.190 nan 0.000 0.487 67 D N -0.431 120.117 120.400 0.247 0.000 2.349 67 D HA 0.155 4.793 4.640 -0.004 0.000 0.224 67 D C 1.176 177.763 176.300 0.479 0.000 1.029 67 D CA 0.804 54.974 54.000 0.284 0.000 0.879 67 D CB -0.152 40.770 40.800 0.204 0.000 0.906 67 D HN 0.458 nan 8.370 nan 0.000 0.528 68 G N 0.515 109.605 108.800 0.484 0.000 2.975 68 G HA2 0.338 4.296 3.960 -0.004 0.000 0.159 68 G HA3 0.338 4.296 3.960 -0.004 0.000 0.159 68 G C 0.213 175.429 174.900 0.526 0.000 1.525 68 G CA -0.668 44.812 45.100 0.634 0.000 1.075 68 G HN 0.090 nan 8.290 nan 0.000 0.574 69 I N 2.799 123.611 120.570 0.403 0.000 2.752 69 I HA 0.094 4.262 4.170 -0.004 0.000 0.289 69 I C -1.724 174.419 176.117 0.044 0.000 1.197 69 I CA -1.296 60.107 61.300 0.172 0.000 1.432 69 I CB 0.370 38.616 38.000 0.411 0.000 1.359 69 I HN 0.161 nan 8.210 nan 0.000 0.571 70 P HA 0.166 nan 4.420 nan 0.000 0.282 70 P C -0.589 176.422 177.300 -0.482 0.000 1.287 70 P CA -0.427 62.431 63.100 -0.405 0.000 0.792 70 P CB 0.392 31.528 31.700 -0.939 0.000 1.163 71 H N 0.110 118.607 119.070 -0.954 0.000 2.848 71 H HA 0.352 4.911 4.556 0.004 0.000 0.317 71 H C -0.659 174.198 175.328 -0.785 0.000 1.046 71 H CA 0.486 55.903 56.048 -1.053 0.000 1.470 71 H CB -0.713 28.229 29.762 -1.367 0.000 1.483 71 H HN 0.169 nan 8.280 nan 0.000 0.548 72 I N 4.591 124.567 120.570 -0.990 0.000 2.478 72 I HA 0.505 4.673 4.170 -0.004 0.000 0.287 72 I C -0.688 174.774 176.117 -1.092 0.000 1.042 72 I CA -0.803 59.869 61.300 -1.047 0.000 1.067 72 I CB 1.676 39.157 38.000 -0.864 0.000 1.233 72 I HN 0.724 nan 8.210 nan 0.000 0.431 73 A N 6.233 128.392 122.820 -1.102 0.000 2.386 73 A HA 0.868 5.186 4.320 -0.004 0.000 0.311 73 A C -1.345 175.752 177.584 -0.813 0.000 1.068 73 A CA -0.360 51.190 52.037 -0.812 0.000 0.743 73 A CB 0.959 19.641 19.000 -0.531 0.000 1.258 73 A HN 0.486 nan 8.150 nan 0.000 0.429 74 F N 1.202 121.020 119.950 -0.220 0.000 2.436 74 F HA 0.642 5.169 4.527 -0.000 0.000 0.340 74 F C 1.008 176.723 175.800 -0.141 0.000 1.113 74 F CA -0.098 57.783 58.000 -0.199 0.000 1.022 74 F CB 2.379 41.229 39.000 -0.251 0.000 1.128 74 F HN 0.624 nan 8.300 nan 0.000 0.466 75 T N -1.390 113.200 114.554 0.060 0.000 2.916 75 T HA 0.635 4.983 4.350 -0.004 0.000 0.292 75 T C -0.879 173.849 174.700 0.046 0.000 1.064 75 T CA -0.999 61.116 62.100 0.026 0.000 1.011 75 T CB 2.126 70.986 68.868 -0.013 0.000 1.152 75 T HN 0.469 nan 8.240 nan 0.000 0.510 76 D N -0.319 120.095 120.400 0.023 0.000 2.529 76 D HA 0.178 4.816 4.640 -0.004 0.000 0.273 76 D C 1.193 177.519 176.300 0.043 0.000 1.197 76 D CA -1.072 52.953 54.000 0.043 0.000 1.070 76 D CB 0.029 40.824 40.800 -0.008 0.000 1.134 76 D HN 0.728 nan 8.370 nan 0.000 0.590 77 Y N -3.193 117.138 120.300 0.052 0.000 2.574 77 Y HA 0.160 4.708 4.550 -0.003 0.000 0.294 77 Y C 1.756 177.676 175.900 0.033 0.000 1.142 77 Y CA 1.186 59.313 58.100 0.044 0.000 1.314 77 Y CB -0.791 37.702 38.460 0.054 0.000 0.991 77 Y HN 0.401 nan 8.280 nan 0.000 0.555 78 E N 1.124 121.067 120.200 -0.429 0.000 2.463 78 E HA 0.414 4.762 4.350 -0.004 0.000 0.193 78 E C 1.720 178.241 176.600 -0.132 0.000 1.041 78 E CA 0.506 56.717 56.400 -0.316 0.000 0.879 78 E CB -0.854 28.566 29.700 -0.467 0.000 0.997 78 E HN 0.861 nan 8.360 nan 0.000 0.478 79 G N -0.862 107.890 108.800 -0.080 0.000 2.179 79 G HA2 -0.007 3.951 3.960 -0.004 0.000 0.260 79 G HA3 -0.007 3.951 3.960 -0.004 0.000 0.260 79 G C 0.847 175.719 174.900 -0.047 0.000 0.977 79 G CA 0.494 45.568 45.100 -0.042 0.000 0.641 79 G HN 1.609 nan 8.290 nan 0.000 0.533 80 A N 0.103 122.883 122.820 -0.068 0.000 2.386 80 A HA 0.716 5.034 4.320 -0.004 0.000 0.248 80 A C 1.033 178.601 177.584 -0.026 0.000 1.082 80 A CA 1.111 53.118 52.037 -0.049 0.000 0.789 80 A CB 0.553 19.515 19.000 -0.063 0.000 1.025 80 A HN 1.678 nan 8.150 nan 0.000 0.490 81 S N -0.150 115.541 115.700 -0.015 0.000 2.568 81 S HA 0.362 4.830 4.470 -0.004 0.000 0.282 81 S C -0.339 174.272 174.600 0.019 0.000 1.338 81 S CA -0.171 58.030 58.200 0.001 0.000 1.045 81 S CB -0.030 63.171 63.200 0.002 0.000 0.873 81 S HN 0.868 nan 8.310 nan 0.000 0.516 82 V N 5.768 125.708 119.914 0.043 0.000 2.447 82 V HA 0.410 4.528 4.120 -0.004 0.000 0.292 82 V C -0.600 175.526 176.094 0.053 0.000 1.021 82 V CA -0.707 61.621 62.300 0.046 0.000 0.850 82 V CB 1.725 33.568 31.823 0.032 0.000 1.005 82 V HN 0.742 nan 8.190 nan 0.000 0.426 83 V N 5.999 125.925 119.914 0.020 0.000 2.435 83 V HA 0.447 4.565 4.120 -0.004 0.000 0.290 83 V C 0.128 176.181 176.094 -0.069 0.000 1.030 83 V CA -0.691 61.611 62.300 0.003 0.000 0.881 83 V CB 1.928 33.745 31.823 -0.010 0.000 0.983 83 V HN 0.660 nan 8.190 nan 0.000 0.445 84 L N 6.120 127.285 121.223 -0.097 0.000 2.477 84 L HA 0.373 4.711 4.340 -0.004 0.000 0.272 84 L C 0.497 177.252 176.870 -0.192 0.000 1.157 84 L CA 0.359 55.108 54.840 -0.152 0.000 0.889 84 L CB -0.025 41.927 42.059 -0.179 0.000 1.158 84 L HN 0.578 nan 8.230 nan 0.000 0.473 85 R N 2.130 122.421 120.500 -0.348 0.000 2.803 85 R HA 0.595 4.933 4.340 -0.004 0.000 0.276 85 R C -0.260 175.840 176.300 -0.332 0.000 0.978 85 R CA -0.873 54.985 56.100 -0.404 0.000 0.939 85 R CB 1.550 31.488 30.300 -0.604 0.000 1.179 85 R HN 0.540 nan 8.270 nan 0.000 0.472 86 K N 2.105 122.450 120.400 -0.092 0.000 2.237 86 K HA 0.351 4.669 4.320 -0.004 0.000 0.270 86 K C -2.326 174.399 176.600 0.209 0.000 1.015 86 K CA -1.297 55.031 56.287 0.069 0.000 0.949 86 K CB -0.387 32.159 32.500 0.077 0.000 0.976 86 K HN 0.345 nan 8.250 nan 0.000 0.472 94 N N -0.845 117.835 118.700 -0.034 0.000 2.160 94 N HA 0.294 5.032 4.740 -0.004 0.000 0.226 94 N C 1.096 176.519 175.510 -0.145 0.000 1.256 94 N CA 0.440 53.453 53.050 -0.063 0.000 0.890 94 N CB 1.080 39.550 38.487 -0.028 0.000 1.116 94 N HN 1.197 nan 8.380 nan 0.000 0.517 95 G N 0.519 109.174 108.800 -0.243 0.000 2.221 95 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.265 95 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.265 95 G C -0.456 174.156 174.900 -0.480 0.000 1.041 95 G CA 0.383 45.068 45.100 -0.692 0.000 0.807 95 G HN 0.343 nan 8.290 nan 0.000 0.502 96 L N -0.487 120.690 121.223 -0.076 0.000 2.360 96 L HA 0.823 5.161 4.340 -0.004 0.000 0.271 96 L C 0.639 177.659 176.870 0.251 0.000 1.057 96 L CA -0.154 54.740 54.840 0.090 0.000 0.803 96 L CB 1.695 43.803 42.059 0.082 0.000 1.207 96 L HN 0.494 nan 8.230 nan 0.000 0.445 97 A N 1.543 124.522 122.820 0.265 0.000 2.581 97 A HA 0.803 5.121 4.320 -0.004 0.000 0.290 97 A C -1.894 175.831 177.584 0.235 0.000 1.119 97 A CA -0.448 51.729 52.037 0.234 0.000 0.670 97 A CB 1.747 20.878 19.000 0.219 0.000 1.280 97 A HN 0.684 nan 8.150 nan 0.000 0.425 98 Y N -1.958 118.402 120.300 0.099 0.000 2.655 98 Y HA 0.874 5.422 4.550 -0.002 0.000 0.336 98 Y C -1.077 174.891 175.900 0.113 0.000 1.154 98 Y CA -1.938 56.165 58.100 0.005 0.000 1.055 98 Y CB 0.981 39.402 38.460 -0.065 0.000 1.295 98 Y HN 1.353 nan 8.280 nan 0.000 0.465 99 F N -1.170 118.848 119.950 0.113 0.000 2.686 99 F HA 0.828 5.354 4.527 -0.002 0.000 0.311 99 F C -2.203 173.669 175.800 0.120 0.000 1.128 99 F CA -1.599 56.401 58.000 0.000 0.000 0.946 99 F CB 1.337 40.256 39.000 -0.136 0.000 1.336 99 F HN 0.424 nan 8.300 nan 0.000 0.457 100 V N 2.832 122.898 119.914 0.253 0.000 2.495 100 V HA 0.611 4.729 4.120 -0.004 0.000 0.298 100 V C -0.541 175.652 176.094 0.165 0.000 1.031 100 V CA -0.697 61.682 62.300 0.131 0.000 0.871 100 V CB 1.729 33.618 31.823 0.111 0.000 0.988 100 V HN 0.717 nan 8.190 nan 0.000 0.432 101 L N 6.618 127.911 121.223 0.116 0.000 2.386 101 L HA 0.569 4.907 4.340 -0.004 0.000 0.271 101 L C -2.464 174.462 176.870 0.092 0.000 0.993 101 L CA -1.891 53.036 54.840 0.145 0.000 0.819 101 L CB 2.969 45.162 42.059 0.224 0.000 1.294 101 L HN 0.409 nan 8.230 nan 0.000 0.414 102 P HA 0.093 nan 4.420 nan 0.000 0.271 102 P C -1.116 176.357 177.300 0.288 0.000 1.218 102 P CA -0.286 62.888 63.100 0.123 0.000 0.780 102 P CB 1.264 32.978 31.700 0.025 0.000 0.901 103 M N 3.316 123.044 119.600 0.213 0.000 2.383 103 M HA 0.437 4.915 4.480 -0.004 0.000 0.325 103 M C -0.660 175.755 176.300 0.191 0.000 1.092 103 M CA -0.602 54.812 55.300 0.190 0.000 0.961 103 M CB 2.041 34.626 32.600 -0.026 0.000 1.672 103 M HN 0.291 nan 8.290 nan 0.000 0.438 104 K N 1.858 122.318 120.400 0.100 0.000 2.400 104 K HA 0.622 4.940 4.320 -0.004 0.000 0.246 104 K C -1.144 175.511 176.600 0.093 0.000 0.995 104 K CA -1.039 55.260 56.287 0.020 0.000 0.840 104 K CB 1.275 33.592 32.500 -0.305 0.000 1.293 104 K HN 0.735 nan 8.250 nan 0.000 0.445 105 N N 0.124 118.881 118.700 0.094 0.000 2.491 105 N HA 0.227 4.965 4.740 -0.004 0.000 0.279 105 N C 0.773 176.310 175.510 0.044 0.000 1.236 105 N CA -0.218 52.901 53.050 0.116 0.000 0.982 105 N CB 0.441 39.004 38.487 0.127 0.000 1.194 105 N HN 0.672 nan 8.380 nan 0.000 0.582 106 A N -0.690 122.155 122.820 0.042 0.000 1.978 106 A HA 0.003 4.320 4.320 -0.004 0.000 0.220 106 A C 1.886 179.472 177.584 0.004 0.000 1.170 106 A CA 1.839 53.883 52.037 0.011 0.000 0.636 106 A CB -1.636 17.371 19.000 0.011 0.000 0.810 106 A HN 0.825 nan 8.150 nan 0.000 0.448 107 G N -2.189 106.620 108.800 0.016 0.000 2.679 107 G HA2 0.312 4.270 3.960 -0.004 0.000 0.212 107 G HA3 0.312 4.270 3.960 -0.004 0.000 0.212 107 G C 1.213 176.118 174.900 0.010 0.000 1.137 107 G CA 0.755 45.864 45.100 0.014 0.000 0.787 107 G HN 1.687 nan 8.290 nan 0.000 0.534 108 G N -1.300 107.498 108.800 -0.004 0.000 2.176 108 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.232 108 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.232 108 G C 0.386 175.295 174.900 0.016 0.000 0.986 108 G CA 0.262 45.351 45.100 -0.018 0.000 0.643 108 G HN 0.597 nan 8.290 nan 0.000 0.522 109 T N 1.637 116.216 114.554 0.041 0.000 2.814 109 T HA 0.396 4.744 4.350 -0.004 0.000 0.297 109 T C 0.528 175.292 174.700 0.106 0.000 0.956 109 T CA 0.156 62.301 62.100 0.075 0.000 1.123 109 T CB 1.483 70.392 68.868 0.069 0.000 0.902 109 T HN 0.456 nan 8.240 nan 0.000 0.528 110 K N 2.904 123.396 120.400 0.152 0.000 2.453 110 K HA 0.085 4.402 4.320 -0.004 0.000 0.280 110 K C 1.009 177.693 176.600 0.140 0.000 1.045 110 K CA -0.102 56.300 56.287 0.190 0.000 1.059 110 K CB 0.149 32.767 32.500 0.198 0.000 0.901 110 K HN 0.532 nan 8.250 nan 0.000 0.475 111 V N 0.880 120.882 119.914 0.147 0.000 3.605 111 V HA 0.473 4.591 4.120 -0.004 0.000 0.284 111 V C 0.627 176.785 176.094 0.106 0.000 1.386 111 V CA 0.576 62.977 62.300 0.168 0.000 1.053 111 V CB -0.046 31.947 31.823 0.283 0.000 0.857 111 V HN 0.926 nan 8.190 nan 0.000 0.436 112 G N 0.579 109.383 108.800 0.006 0.000 2.455 112 G HA2 0.461 4.419 3.960 -0.004 0.000 0.223 112 G HA3 0.461 4.419 3.960 -0.004 0.000 0.223 112 G C -0.754 174.065 174.900 -0.136 0.000 1.226 112 G CA 0.254 45.291 45.100 -0.104 0.000 0.948 112 G HN 1.283 nan 8.290 nan 0.000 0.478 113 S N -2.188 113.374 115.700 -0.230 0.000 2.685 113 S HA 0.830 5.298 4.470 -0.004 0.000 0.282 113 S C -1.669 172.755 174.600 -0.293 0.000 1.159 113 S CA -0.311 57.780 58.200 -0.183 0.000 0.833 113 S CB 1.897 65.041 63.200 -0.093 0.000 1.151 113 S HN 1.916 nan 8.310 nan 0.000 0.485 114 V N 1.064 120.850 119.914 -0.213 0.000 2.577 114 V HA 0.626 4.744 4.120 -0.004 0.000 0.303 114 V C -0.904 175.077 176.094 -0.188 0.000 1.042 114 V CA -0.680 61.459 62.300 -0.269 0.000 0.872 114 V CB 1.650 33.315 31.823 -0.265 0.000 0.998 114 V HN 1.035 nan 8.190 nan 0.000 0.423 115 K N 5.573 125.842 120.400 -0.219 0.000 2.234 115 K HA 0.653 4.971 4.320 -0.004 0.000 0.277 115 K C -1.336 175.098 176.600 -0.276 0.000 1.038 115 K CA -0.451 55.711 56.287 -0.207 0.000 0.888 115 K CB 1.527 33.899 32.500 -0.214 0.000 1.091 115 K HN 0.528 nan 8.250 nan 0.000 0.467 116 V N 4.956 124.607 119.914 -0.438 0.000 2.370 116 V HA 0.204 4.321 4.120 -0.004 0.000 0.279 116 V C -0.233 175.628 176.094 -0.390 0.000 1.029 116 V CA -1.023 60.950 62.300 -0.544 0.000 0.870 116 V CB 1.268 32.445 31.823 -1.076 0.000 0.984 116 V HN 0.793 nan 8.190 nan 0.000 0.451 117 N N 3.670 122.266 118.700 -0.173 0.000 2.434 117 N HA 0.715 5.452 4.740 -0.004 0.000 0.272 117 N C -0.228 175.294 175.510 0.021 0.000 1.040 117 N CA 0.022 53.052 53.050 -0.033 0.000 0.956 117 N CB 2.192 40.670 38.487 -0.016 0.000 1.108 117 N HN 0.857 nan 8.380 nan 0.000 0.481 118 A N 1.230 124.108 122.820 0.096 0.000 2.569 118 A HA 0.777 5.095 4.320 -0.004 0.000 0.290 118 A C -0.740 176.948 177.584 0.172 0.000 1.136 118 A CA -0.582 51.542 52.037 0.144 0.000 0.710 118 A CB 1.305 20.430 19.000 0.209 0.000 1.303 118 A HN 0.460 nan 8.150 nan 0.000 0.413 119 S N -0.350 115.445 115.700 0.158 0.000 2.536 119 S HA 0.799 5.267 4.470 -0.004 0.000 0.298 119 S C -1.272 173.392 174.600 0.108 0.000 1.083 119 S CA -0.345 57.944 58.200 0.148 0.000 0.995 119 S CB 1.235 64.585 63.200 0.251 0.000 1.058 119 S HN 1.045 nan 8.310 nan 0.000 0.488 120 Y N -0.805 119.495 120.300 0.000 0.000 2.588 120 Y HA 0.916 5.465 4.550 -0.002 0.000 0.343 120 Y C -0.891 174.978 175.900 -0.051 0.000 1.065 120 Y CA -1.384 56.663 58.100 -0.089 0.000 1.038 120 Y CB 0.881 39.260 38.460 -0.136 0.000 1.297 120 Y HN 0.847 nan 8.280 nan 0.000 0.467 121 A N 0.860 123.684 122.820 0.006 0.000 2.604 121 A HA 0.847 5.165 4.320 -0.004 0.000 0.295 121 A C -1.029 176.539 177.584 -0.027 0.000 1.067 121 A CA -0.385 51.642 52.037 -0.018 0.000 0.683 121 A CB 1.249 20.227 19.000 -0.037 0.000 1.281 121 A HN 1.710 nan 8.150 nan 0.000 0.407 122 G N -0.768 108.016 108.800 -0.027 0.000 2.524 122 G HA2 0.733 4.691 3.960 -0.004 0.000 0.310 122 G HA3 0.733 4.691 3.960 -0.004 0.000 0.310 122 G C -1.507 173.373 174.900 -0.033 0.000 1.279 122 G CA -0.394 44.690 45.100 -0.026 0.000 0.974 122 G HN 1.828 nan 8.290 nan 0.000 0.484 123 V N 2.361 122.291 119.914 0.026 0.000 2.971 123 V HA 0.832 4.950 4.120 -0.004 0.000 0.309 123 V C -1.518 174.603 176.094 0.045 0.000 1.130 123 V CA -0.940 61.369 62.300 0.015 0.000 0.964 123 V CB 1.994 33.830 31.823 0.021 0.000 1.029 123 V HN 0.859 nan 8.190 nan 0.000 0.427 124 L N 5.387 126.625 121.223 0.026 0.000 2.409 124 L HA 0.951 5.289 4.340 -0.004 0.000 0.272 124 L C 0.034 176.906 176.870 0.004 0.000 0.980 124 L CA -0.059 54.801 54.840 0.033 0.000 0.826 124 L CB 1.699 43.791 42.059 0.055 0.000 1.268 124 L HN 0.850 nan 8.230 nan 0.000 0.407 125 G N 3.513 112.301 108.800 -0.019 0.000 2.389 125 G HA2 0.666 4.624 3.960 -0.004 0.000 0.328 125 G HA3 0.666 4.624 3.960 -0.004 0.000 0.328 125 G C -1.449 173.414 174.900 -0.061 0.000 1.133 125 G CA -0.619 44.461 45.100 -0.034 0.000 0.891 125 G HN 0.705 nan 8.290 nan 0.000 0.485 126 R N 0.550 121.019 120.500 -0.052 0.000 2.515 126 R HA 0.585 4.923 4.340 -0.004 0.000 0.278 126 R C -0.758 175.514 176.300 -0.048 0.000 1.107 126 R CA -0.494 55.569 56.100 -0.061 0.000 0.945 126 R CB 1.797 32.075 30.300 -0.036 0.000 1.219 126 R HN 0.911 nan 8.270 nan 0.000 0.434 127 G N 1.092 109.858 108.800 -0.056 0.000 2.706 127 G HA2 0.589 4.547 3.960 -0.004 0.000 0.297 127 G HA3 0.589 4.547 3.960 -0.004 0.000 0.297 127 G C -1.068 173.809 174.900 -0.038 0.000 1.403 127 G CA -0.502 44.574 45.100 -0.040 0.000 0.954 127 G HN 0.706 nan 8.290 nan 0.000 0.500 128 G N -1.128 107.657 108.800 -0.025 0.000 2.795 128 G HA2 0.478 4.436 3.960 -0.004 0.000 0.267 128 G HA3 0.478 4.436 3.960 -0.004 0.000 0.267 128 G C 0.366 175.256 174.900 -0.016 0.000 1.362 128 G CA -0.155 44.933 45.100 -0.020 0.000 1.048 128 G HN 0.780 nan 8.290 nan 0.000 0.547 129 V N 0.108 120.015 119.914 -0.011 0.000 3.506 129 V HA 0.084 4.202 4.120 -0.004 0.000 0.263 129 V C 2.119 178.209 176.094 -0.007 0.000 1.203 129 V CA 1.904 64.199 62.300 -0.009 0.000 1.133 129 V CB 0.307 32.127 31.823 -0.006 0.000 0.802 129 V HN 0.898 nan 8.190 nan 0.000 0.459 130 T N -4.951 109.600 114.554 -0.006 0.000 3.111 130 T HA 0.262 4.610 4.350 -0.004 0.000 0.284 130 T C 0.421 175.118 174.700 -0.004 0.000 0.983 130 T CA -0.101 61.996 62.100 -0.004 0.000 0.900 130 T CB 0.434 69.300 68.868 -0.002 0.000 1.132 130 T HN 0.139 nan 8.240 nan 0.000 0.531 131 S N 0.761 116.457 115.700 -0.006 0.000 2.473 131 S HA 0.729 5.197 4.470 -0.004 0.000 0.307 131 S C 1.260 175.856 174.600 -0.007 0.000 1.094 131 S CA -0.382 57.815 58.200 -0.006 0.000 1.070 131 S CB 1.607 64.803 63.200 -0.005 0.000 1.019 131 S HN 0.445 nan 8.310 nan 0.000 0.480 132 A N 2.064 124.880 122.820 -0.006 0.000 1.968 132 A HA 0.054 4.372 4.320 -0.004 0.000 0.217 132 A C 0.320 177.899 177.584 -0.008 0.000 1.169 132 A CA 0.942 52.975 52.037 -0.007 0.000 0.638 132 A CB -0.154 18.843 19.000 -0.006 0.000 0.812 132 A HN 0.673 nan 8.150 nan 0.000 0.446 133 D N 0.145 120.541 120.400 -0.007 0.000 2.313 133 D HA 0.479 5.117 4.640 -0.004 0.000 0.239 133 D C 0.514 176.808 176.300 -0.009 0.000 1.142 133 D CA 0.396 54.392 54.000 -0.007 0.000 0.847 133 D CB 1.292 42.090 40.800 -0.004 0.000 1.082 133 D HN 0.253 nan 8.370 nan 0.000 0.480 134 G N 1.567 110.360 108.800 -0.012 0.000 2.537 134 G HA2 0.474 4.432 3.960 -0.004 0.000 0.297 134 G HA3 0.474 4.432 3.960 -0.004 0.000 0.297 134 G C -0.323 174.571 174.900 -0.010 0.000 1.310 134 G CA -0.539 44.552 45.100 -0.015 0.000 1.027 134 G HN 0.362 nan 8.290 nan 0.000 0.505 135 E N -1.150 119.043 120.200 -0.011 0.000 2.256 135 E HA 0.471 4.819 4.350 -0.004 0.000 0.267 135 E C -1.605 174.992 176.600 -0.006 0.000 0.892 135 E CA -0.756 55.642 56.400 -0.004 0.000 0.775 135 E CB 2.816 32.517 29.700 0.001 0.000 1.207 135 E HN 0.183 nan 8.360 nan 0.000 0.420 136 L N 3.650 124.872 121.223 -0.001 0.000 2.356 136 L HA 0.490 4.828 4.340 -0.004 0.000 0.277 136 L C -1.518 175.356 176.870 0.007 0.000 0.996 136 L CA -0.497 54.343 54.840 0.000 0.000 0.822 136 L CB 1.114 43.172 42.059 -0.002 0.000 1.256 136 L HN 0.472 nan 8.230 nan 0.000 0.413 137 L N 1.614 122.843 121.223 0.010 0.000 2.388 137 L HA 0.709 5.047 4.340 -0.004 0.000 0.264 137 L C -0.301 176.570 176.870 0.002 0.000 0.998 137 L CA -0.842 54.007 54.840 0.015 0.000 0.817 137 L CB 1.772 43.849 42.059 0.031 0.000 1.338 137 L HN 0.553 nan 8.230 nan 0.000 0.414 138 S N 1.919 117.619 115.700 0.001 0.000 2.513 138 S HA 0.607 5.074 4.470 -0.004 0.000 0.276 138 S C -0.353 174.217 174.600 -0.050 0.000 1.254 138 S CA -0.611 57.577 58.200 -0.020 0.000 1.053 138 S CB 0.413 63.609 63.200 -0.007 0.000 0.958 138 S HN 0.531 nan 8.310 nan 0.000 0.491 139 L N 4.851 125.970 121.223 -0.172 0.000 2.290 139 L HA 0.448 4.786 4.340 -0.004 0.000 0.284 139 L C -0.975 175.758 176.870 -0.228 0.000 1.078 139 L CA -0.304 54.238 54.840 -0.498 0.000 0.815 139 L CB 0.295 41.673 42.059 -1.134 0.000 1.162 139 L HN 0.673 nan 8.230 nan 0.000 0.435 140 F N 2.417 122.492 119.950 0.208 0.000 2.531 140 F HA 0.485 5.012 4.527 -0.001 0.000 0.333 140 F C 0.693 176.576 175.800 0.138 0.000 1.292 140 F CA -0.438 57.684 58.000 0.202 0.000 1.184 140 F CB 0.830 40.007 39.000 0.295 0.000 1.426 140 F HN 0.514 nan 8.300 nan 0.000 0.559 146 S N 1.565 117.126 115.700 -0.232 0.000 2.550 146 S HA 0.590 5.058 4.470 -0.004 0.000 0.270 146 S C 0.685 174.868 174.600 -0.696 0.000 1.145 146 S CA -0.763 57.169 58.200 -0.445 0.000 0.852 146 S CB 0.734 63.620 63.200 -0.522 0.000 1.119 146 S HN 0.550 nan 8.310 nan 0.000 0.465 147 I N 1.583 121.844 120.570 -0.514 0.000 2.142 147 I HA 0.021 4.189 4.170 -0.004 0.000 0.240 147 I C 0.361 175.867 176.117 -1.018 0.000 1.078 147 I CA 1.634 62.510 61.300 -0.706 0.000 1.343 147 I CB -0.682 36.920 38.000 -0.664 0.000 1.046 147 I HN 0.464 nan 8.210 nan 0.000 0.405 148 F N -1.653 118.043 119.950 -0.423 0.000 2.556 148 F HA 0.339 4.858 4.527 -0.014 0.000 0.327 148 F C 0.295 175.726 175.800 -0.615 0.000 1.059 148 F CA -0.684 57.084 58.000 -0.387 0.000 0.953 148 F CB 0.803 39.726 39.000 -0.128 0.000 1.227 148 F HN -0.182 nan 8.300 nan 0.000 0.478 149 Y N -0.268 120.060 120.300 0.047 0.000 2.612 149 Y HA 0.335 4.882 4.550 -0.005 0.000 0.250 149 Y C 1.403 177.486 175.900 0.305 0.000 1.175 149 Y CA -0.306 57.717 58.100 -0.129 0.000 1.205 149 Y CB 0.419 38.683 38.460 -0.326 0.000 1.201 149 Y HN 0.826 nan 8.280 nan 0.000 0.532 150 G N 0.702 109.674 108.800 0.287 0.000 2.305 150 G HA2 -0.153 3.805 3.960 -0.004 0.000 0.287 150 G HA3 -0.153 3.805 3.960 -0.004 0.000 0.287 150 G C 1.367 176.388 174.900 0.201 0.000 1.036 150 G CA 0.541 45.739 45.100 0.164 0.000 0.887 150 G HN 1.116 nan 8.290 nan 0.000 0.505 151 G N -2.433 106.438 108.800 0.119 0.000 2.196 151 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.268 151 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.268 151 G C 0.498 175.513 174.900 0.191 0.000 0.975 151 G CA 0.746 45.922 45.100 0.127 0.000 0.648 151 G HN 1.334 nan 8.290 nan 0.000 0.538 152 L N 2.146 123.494 121.223 0.208 0.000 2.426 152 L HA 0.430 4.768 4.340 -0.004 0.000 0.271 152 L C -1.231 175.584 176.870 -0.092 0.000 1.169 152 L CA -1.905 52.915 54.840 -0.033 0.000 0.836 152 L CB 0.216 42.325 42.059 0.084 0.000 1.112 152 L HN -0.006 nan 8.230 nan 0.000 0.465 153 P HA 0.233 nan 4.420 nan 0.000 0.272 153 P C -1.143 176.132 177.300 -0.041 0.000 1.223 153 P CA -0.375 62.642 63.100 -0.138 0.000 0.784 153 P CB 0.416 32.043 31.700 -0.123 0.000 0.923 154 R N 0.655 121.126 120.500 -0.049 0.000 2.670 154 R HA 0.684 5.022 4.340 -0.004 0.000 0.289 154 R C 0.442 176.756 176.300 0.024 0.000 0.965 154 R CA -0.673 55.426 56.100 -0.001 0.000 0.899 154 R CB 1.286 31.491 30.300 -0.159 0.000 1.173 154 R HN 0.707 nan 8.270 nan 0.000 0.456 155 G N 0.915 109.761 108.800 0.077 0.000 2.428 155 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.199 155 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.199 155 G C 0.555 175.509 174.900 0.089 0.000 1.005 155 G CA 0.193 45.332 45.100 0.065 0.000 0.671 155 G HN 0.673 nan 8.290 nan 0.000 0.485 156 S N 0.701 116.483 115.700 0.138 0.000 2.629 156 S HA 0.471 4.939 4.470 -0.004 0.000 0.236 156 S C 0.282 174.952 174.600 0.116 0.000 1.010 156 S CA 0.489 58.767 58.200 0.130 0.000 0.981 156 S CB 0.707 63.998 63.200 0.151 0.000 0.919 156 S HN 0.476 nan 8.310 nan 0.000 0.514 157 E N 2.072 122.369 120.200 0.162 0.000 2.459 157 E HA 0.221 4.569 4.350 -0.004 0.000 0.264 157 E C -0.148 176.439 176.600 -0.021 0.000 1.055 157 E CA -0.048 56.399 56.400 0.078 0.000 0.957 157 E CB 0.080 29.872 29.700 0.154 0.000 0.952 157 E HN 0.388 nan 8.360 nan 0.000 0.448 158 L N 1.984 123.150 121.223 -0.095 0.000 2.514 158 L HA -0.072 4.266 4.340 -0.004 0.000 0.280 158 L C 1.284 178.146 176.870 -0.014 0.000 1.223 158 L CA 0.343 55.148 54.840 -0.058 0.000 0.864 158 L CB 0.299 42.313 42.059 -0.076 0.000 1.118 158 L HN 0.715 nan 8.230 nan 0.000 0.494 159 S N 0.924 116.623 115.700 -0.002 0.000 2.458 159 S HA 0.145 4.613 4.470 -0.004 0.000 0.223 159 S C 0.755 175.362 174.600 0.011 0.000 1.019 159 S CA 0.112 58.321 58.200 0.014 0.000 0.937 159 S CB 0.103 63.314 63.200 0.018 0.000 0.788 159 S HN 0.659 nan 8.310 nan 0.000 0.511 160 A N 1.318 124.139 122.820 0.002 0.000 2.309 160 A HA 0.709 5.027 4.320 -0.004 0.000 0.298 160 A C 1.421 179.004 177.584 -0.001 0.000 1.165 160 A CA -0.217 51.822 52.037 0.002 0.000 0.821 160 A CB 0.409 19.409 19.000 -0.001 0.000 1.102 160 A HN 0.277 nan 8.150 nan 0.000 0.500 161 G N 1.075 109.876 108.800 0.002 0.000 2.440 161 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.218 161 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.218 161 G C 1.606 176.505 174.900 -0.001 0.000 1.154 161 G CA 1.422 46.522 45.100 0.001 0.000 0.767 161 G HN 0.680 nan 8.290 nan 0.000 0.552 162 S N 1.045 116.744 115.700 -0.002 0.000 2.382 162 S HA -0.023 4.444 4.470 -0.004 0.000 0.228 162 S C 2.768 177.365 174.600 -0.005 0.000 1.027 162 S CA 1.205 59.403 58.200 -0.003 0.000 0.991 162 S CB -0.359 62.838 63.200 -0.004 0.000 0.823 162 S HN 0.605 nan 8.310 nan 0.000 0.469 163 A N 1.510 124.326 122.820 -0.008 0.000 1.902 163 A HA 0.131 4.449 4.320 -0.004 0.000 0.217 163 A C 2.346 179.922 177.584 -0.013 0.000 1.181 163 A CA 1.662 53.691 52.037 -0.013 0.000 0.623 163 A CB -1.015 17.974 19.000 -0.017 0.000 0.818 163 A HN 0.517 nan 8.150 nan 0.000 0.443 164 A N -0.325 122.487 122.820 -0.013 0.000 1.930 164 A HA 0.250 4.568 4.320 -0.004 0.000 0.217 164 A C 2.449 180.038 177.584 0.009 0.000 1.175 164 A CA 1.801 53.831 52.037 -0.012 0.000 0.627 164 A CB -0.846 18.143 19.000 -0.019 0.000 0.815 164 A HN 0.984 nan 8.150 nan 0.000 0.443 165 A N -0.080 122.745 122.820 0.009 0.000 1.930 165 A HA 0.227 4.545 4.320 -0.004 0.000 0.217 165 A C 2.464 180.059 177.584 0.018 0.000 1.175 165 A CA 1.779 53.826 52.037 0.018 0.000 0.627 165 A CB -0.918 18.088 19.000 0.010 0.000 0.815 165 A HN 0.990 nan 8.150 nan 0.000 0.443 166 A N -0.013 122.810 122.820 0.006 0.000 1.908 166 A HA -0.207 4.111 4.320 -0.004 0.000 0.218 166 A C 2.239 179.824 177.584 0.002 0.000 1.181 166 A CA 1.909 53.945 52.037 -0.002 0.000 0.627 166 A CB -0.486 18.506 19.000 -0.013 0.000 0.818 166 A HN 0.573 nan 8.150 nan 0.000 0.445 167 R N -0.344 120.168 120.500 0.020 0.000 2.075 167 R HA -0.127 4.211 4.340 -0.004 0.000 0.232 167 R C 2.393 178.784 176.300 0.152 0.000 1.126 167 R CA 2.228 58.367 56.100 0.065 0.000 0.963 167 R CB -0.616 29.736 30.300 0.088 0.000 0.858 167 R HN 0.661 nan 8.270 nan 0.000 0.435 168 T N -0.643 113.985 114.554 0.124 0.000 2.708 168 T HA -0.163 4.185 4.350 -0.004 0.000 0.266 168 T C 1.825 176.603 174.700 0.131 0.000 1.037 168 T CA 1.449 63.640 62.100 0.152 0.000 1.146 168 T CB -0.274 68.659 68.868 0.109 0.000 0.865 168 T HN 0.133 nan 8.240 nan 0.000 0.435 169 K N 1.290 121.732 120.400 0.070 0.000 2.032 169 K HA -0.002 4.315 4.320 -0.004 0.000 0.209 169 K C 2.159 178.775 176.600 0.027 0.000 1.048 169 K CA 1.169 57.482 56.287 0.043 0.000 0.927 169 K CB -1.167 31.342 32.500 0.016 0.000 0.712 169 K HN 0.337 nan 8.250 nan 0.000 0.441 170 L N -0.058 121.154 121.223 -0.020 0.000 2.043 170 L HA -0.074 4.264 4.340 -0.004 0.000 0.212 170 L C 1.760 178.521 176.870 -0.182 0.000 1.075 170 L CA 1.805 56.560 54.840 -0.142 0.000 0.752 170 L CB -0.594 41.312 42.059 -0.256 0.000 0.891 170 L HN 0.207 nan 8.230 nan 0.000 0.432 171 F N -0.464 119.509 119.950 0.038 0.000 2.797 171 F HA 0.327 4.853 4.527 -0.002 0.000 0.302 171 F C 1.901 177.734 175.800 0.055 0.000 1.130 171 F CA 0.631 58.663 58.000 0.053 0.000 1.387 171 F CB 0.013 39.056 39.000 0.072 0.000 1.107 171 F HN 0.242 nan 8.300 nan 0.000 0.577 172 G N -1.089 107.819 108.800 0.179 0.000 2.205 172 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.180 172 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.180 172 G C 0.624 175.585 174.900 0.101 0.000 1.004 172 G CA 0.229 45.404 45.100 0.124 0.000 0.670 172 G HN 0.346 nan 8.290 nan 0.000 0.496 173 S N -0.923 114.846 115.700 0.114 0.000 2.448 173 S HA 0.816 5.284 4.470 -0.004 0.000 0.271 173 S C 0.781 175.414 174.600 0.055 0.000 1.145 173 S CA -0.548 57.699 58.200 0.077 0.000 1.022 173 S CB 0.222 63.477 63.200 0.092 0.000 1.202 173 S HN 0.491 nan 8.310 nan 0.000 0.479 174 L N 2.284 123.533 121.223 0.043 0.000 2.397 174 L HA 0.331 4.669 4.340 -0.004 0.000 0.271 174 L C 0.667 177.554 176.870 0.028 0.000 1.148 174 L CA -0.538 54.318 54.840 0.027 0.000 0.825 174 L CB 1.039 43.107 42.059 0.014 0.000 1.117 174 L HN 0.688 nan 8.230 nan 0.000 0.456 175 S N 2.119 117.829 115.700 0.016 0.000 2.669 175 S HA 0.262 4.730 4.470 -0.004 0.000 0.270 175 S C 0.963 175.565 174.600 0.005 0.000 1.225 175 S CA -0.686 57.520 58.200 0.010 0.000 0.991 175 S CB 1.508 64.710 63.200 0.004 0.000 0.987 175 S HN 0.712 nan 8.310 nan 0.000 0.552 176 R N 0.284 120.785 120.500 0.002 0.000 2.091 176 R HA -0.150 4.188 4.340 -0.004 0.000 0.238 176 R C 0.966 177.262 176.300 -0.006 0.000 1.136 176 R CA 2.130 58.228 56.100 -0.002 0.000 0.959 176 R CB -0.623 29.675 30.300 -0.003 0.000 0.856 176 R HN 0.749 nan 8.270 nan 0.000 0.437 177 D N 0.412 120.809 120.400 -0.006 0.000 2.144 177 D HA -0.127 4.511 4.640 -0.004 0.000 0.200 177 D C 1.387 177.680 176.300 -0.010 0.000 0.978 177 D CA 1.072 55.067 54.000 -0.008 0.000 0.833 177 D CB -0.296 40.500 40.800 -0.007 0.000 0.961 177 D HN 0.268 nan 8.370 nan 0.000 0.470 178 D N 0.345 120.740 120.400 -0.008 0.000 2.097 178 D HA -0.084 4.554 4.640 -0.004 0.000 0.195 178 D C 2.315 178.604 176.300 -0.019 0.000 0.989 178 D CA 0.437 54.430 54.000 -0.011 0.000 0.827 178 D CB -0.229 40.567 40.800 -0.007 0.000 0.966 178 D HN 0.268 nan 8.370 nan 0.000 0.456 179 I N 0.453 121.012 120.570 -0.018 0.000 2.179 179 I HA -0.245 3.923 4.170 -0.004 0.000 0.242 179 I C 2.384 178.482 176.117 -0.033 0.000 1.088 179 I CA 0.502 61.785 61.300 -0.027 0.000 1.357 179 I CB -0.180 37.808 38.000 -0.020 0.000 1.051 179 I HN 0.004 nan 8.210 nan 0.000 0.409 180 L N 1.335 122.543 121.223 -0.025 0.000 2.012 180 L HA -0.143 4.195 4.340 -0.004 0.000 0.210 180 L C 2.353 179.207 176.870 -0.026 0.000 1.073 180 L CA 2.367 57.192 54.840 -0.025 0.000 0.748 180 L CB -1.365 40.683 42.059 -0.018 0.000 0.891 180 L HN 0.223 nan 8.230 nan 0.000 0.431 181 G N -1.522 107.265 108.800 -0.023 0.000 2.440 181 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.218 181 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.218 181 G C 1.467 176.351 174.900 -0.028 0.000 1.154 181 G CA 0.881 45.968 45.100 -0.022 0.000 0.767 181 G HN 0.573 nan 8.290 nan 0.000 0.552 182 Q N -0.306 119.473 119.800 -0.035 0.000 2.050 182 Q HA 0.005 4.343 4.340 -0.004 0.000 0.202 182 Q C 2.679 178.649 176.000 -0.050 0.000 0.980 182 Q CA 1.051 56.828 55.803 -0.043 0.000 0.840 182 Q CB -0.194 28.510 28.738 -0.056 0.000 0.898 182 Q HN 0.528 nan 8.270 nan 0.000 0.424 183 I N 0.563 121.098 120.570 -0.058 0.000 2.226 183 I HA -0.317 3.851 4.170 -0.004 0.000 0.245 183 I C 2.583 178.675 176.117 -0.043 0.000 1.100 183 I CA 1.226 62.489 61.300 -0.062 0.000 1.374 183 I CB -0.224 37.738 38.000 -0.063 0.000 1.057 183 I HN 0.298 nan 8.210 nan 0.000 0.413 184 Q N 0.261 120.041 119.800 -0.034 0.000 2.170 184 Q HA -0.232 4.106 4.340 -0.004 0.000 0.203 184 Q C 2.506 178.493 176.000 -0.022 0.000 0.976 184 Q CA 1.341 57.129 55.803 -0.025 0.000 0.858 184 Q CB 0.030 28.755 28.738 -0.021 0.000 0.907 184 Q HN 0.223 nan 8.270 nan 0.000 0.433 185 R N -1.043 119.443 120.500 -0.023 0.000 2.120 185 R HA -0.066 4.272 4.340 -0.004 0.000 0.234 185 R C 1.905 178.194 176.300 -0.017 0.000 1.123 185 R CA 1.349 57.438 56.100 -0.019 0.000 0.975 185 R CB -0.702 29.587 30.300 -0.019 0.000 0.866 185 R HN 0.309 nan 8.270 nan 0.000 0.446 186 V N 0.412 120.313 119.914 -0.022 0.000 2.436 186 V HA 0.198 4.316 4.120 -0.004 0.000 0.240 186 V C 0.275 176.359 176.094 -0.018 0.000 1.040 186 V CA 0.944 63.232 62.300 -0.019 0.000 1.052 186 V CB -0.247 31.561 31.823 -0.024 0.000 0.707 186 V HN 0.393 nan 8.190 nan 0.000 0.469 187 N N 0.589 119.275 118.700 -0.023 0.000 2.707 187 N HA 0.458 5.196 4.740 -0.004 0.000 0.235 187 N C 0.653 176.152 175.510 -0.018 0.000 1.028 187 N CA 0.398 53.436 53.050 -0.020 0.000 0.906 187 N CB 1.392 39.864 38.487 -0.024 0.000 1.131 187 N HN 0.278 nan 8.380 nan 0.000 0.509 188 A N 1.966 124.777 122.820 -0.014 0.000 2.125 188 A HA -0.185 4.133 4.320 -0.004 0.000 0.219 188 A C 1.764 179.341 177.584 -0.011 0.000 1.156 188 A CA 0.946 52.976 52.037 -0.012 0.000 0.671 188 A CB -0.322 18.672 19.000 -0.009 0.000 0.794 188 A HN 0.690 nan 8.150 nan 0.000 0.459 189 N N 0.226 118.919 118.700 -0.011 0.000 2.457 189 N HA -0.037 4.700 4.740 -0.004 0.000 0.180 189 N C 0.120 175.623 175.510 -0.011 0.000 1.050 189 N CA 0.780 53.824 53.050 -0.010 0.000 0.906 189 N CB -0.469 38.013 38.487 -0.009 0.000 0.968 189 N HN 0.210 nan 8.380 nan 0.000 0.445 190 V N 2.429 122.334 119.914 -0.015 0.000 2.439 190 V HA 0.073 4.190 4.120 -0.004 0.000 0.271 190 V C 1.571 177.656 176.094 -0.014 0.000 1.040 190 V CA 0.343 62.633 62.300 -0.016 0.000 1.002 190 V CB 0.697 32.507 31.823 -0.022 0.000 1.000 190 V HN 0.454 nan 8.190 nan 0.000 0.477 191 T N -0.153 114.394 114.554 -0.012 0.000 2.990 191 T HA 0.222 4.569 4.350 -0.004 0.000 0.249 191 T C 0.626 175.320 174.700 -0.010 0.000 1.039 191 T CA 0.472 62.566 62.100 -0.010 0.000 1.036 191 T CB 0.331 69.194 68.868 -0.008 0.000 0.994 191 T HN 0.768 nan 8.240 nan 0.000 0.489 192 S N 0.416 116.109 115.700 -0.010 0.000 2.625 192 S HA 0.737 5.205 4.470 -0.004 0.000 0.271 192 S C -1.625 172.969 174.600 -0.011 0.000 1.161 192 S CA -1.184 57.010 58.200 -0.010 0.000 0.820 192 S CB 1.356 64.552 63.200 -0.007 0.000 1.137 192 S HN 0.275 nan 8.310 nan 0.000 0.470 193 L N 1.656 122.873 121.223 -0.010 0.000 2.343 193 L HA 0.607 4.944 4.340 -0.004 0.000 0.278 193 L C -0.939 175.928 176.870 -0.006 0.000 0.996 193 L CA -1.035 53.800 54.840 -0.010 0.000 0.831 193 L CB 1.807 43.859 42.059 -0.012 0.000 1.232 193 L HN 0.506 nan 8.230 nan 0.000 0.413 194 V N 1.743 121.655 119.914 -0.004 0.000 2.546 194 V HA 0.144 4.262 4.120 -0.004 0.000 0.284 194 V C -0.022 176.072 176.094 0.001 0.000 1.050 194 V CA -0.520 61.780 62.300 -0.001 0.000 0.981 194 V CB 1.556 33.379 31.823 0.000 0.000 0.990 194 V HN 0.600 nan 8.190 nan 0.000 0.474 195 D N 3.239 123.640 120.400 0.002 0.000 2.458 195 D HA 0.361 4.999 4.640 -0.004 0.000 0.243 195 D C 0.089 176.395 176.300 0.009 0.000 1.146 195 D CA 0.426 54.429 54.000 0.005 0.000 0.877 195 D CB 1.216 42.019 40.800 0.005 0.000 1.176 195 D HN 0.487 nan 8.370 nan 0.000 0.461 209 G N 2.110 110.910 108.800 0.001 0.000 2.176 209 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.252 209 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.252 209 G C 0.296 175.189 174.900 -0.013 0.000 1.024 209 G CA 0.485 45.584 45.100 -0.002 0.000 0.755 209 G HN 0.631 nan 8.290 nan 0.000 0.507 210 N N -0.170 118.522 118.700 -0.014 0.000 2.411 210 N HA 0.232 4.970 4.740 -0.004 0.000 0.261 210 N C -0.305 175.164 175.510 -0.068 0.000 1.248 210 N CA 0.444 53.474 53.050 -0.034 0.000 0.885 210 N CB 0.509 38.983 38.487 -0.023 0.000 1.062 210 N HN 0.086 nan 8.380 nan 0.000 0.471 211 V N 4.765 124.617 119.914 -0.103 0.000 2.483 211 V HA 0.300 4.418 4.120 -0.004 0.000 0.297 211 V C -0.044 175.902 176.094 -0.246 0.000 1.027 211 V CA -0.753 61.449 62.300 -0.163 0.000 0.855 211 V CB 1.632 33.393 31.823 -0.104 0.000 0.995 211 V HN 0.498 nan 8.190 nan 0.000 0.424 212 V N 2.482 122.114 119.914 -0.470 0.000 2.715 212 V HA 0.964 5.081 4.120 -0.004 0.000 0.310 212 V C -0.268 175.525 176.094 -0.501 0.000 1.054 212 V CA -0.481 61.528 62.300 -0.485 0.000 0.928 212 V CB 1.948 33.436 31.823 -0.559 0.000 1.007 212 V HN 0.817 nan 8.190 nan 0.000 0.437 213 S N 2.288 117.825 115.700 -0.272 0.000 2.541 213 S HA 0.937 5.404 4.470 -0.004 0.000 0.280 213 S C -0.562 173.982 174.600 -0.093 0.000 1.112 213 S CA 0.214 58.302 58.200 -0.187 0.000 0.925 213 S CB 1.520 64.647 63.200 -0.122 0.000 1.067 213 S HN 2.209 nan 8.310 nan 0.000 0.479 214 A N 2.271 125.060 122.820 -0.052 0.000 2.587 214 A HA 1.000 5.318 4.320 -0.004 0.000 0.293 214 A C -0.802 176.871 177.584 0.148 0.000 1.087 214 A CA -0.334 51.761 52.037 0.096 0.000 0.692 214 A CB 1.339 20.505 19.000 0.277 0.000 1.291 214 A HN 1.737 nan 8.150 nan 0.000 0.407 215 A N -0.008 122.923 122.820 0.186 0.000 2.539 215 A HA 0.826 5.144 4.320 -0.004 0.000 0.296 215 A C -1.495 176.238 177.584 0.249 0.000 1.073 215 A CA -0.391 51.748 52.037 0.170 0.000 0.700 215 A CB 1.141 20.198 19.000 0.097 0.000 1.296 215 A HN 1.962 nan 8.150 nan 0.000 0.405 216 Y N 0.422 120.754 120.300 0.053 0.000 2.504 216 Y HA 0.655 5.203 4.550 -0.003 0.000 0.344 216 Y C -0.624 175.339 175.900 0.105 0.000 1.023 216 Y CA -0.363 57.807 58.100 0.116 0.000 1.020 216 Y CB 1.866 40.455 38.460 0.215 0.000 1.282 216 Y HN 1.284 nan 8.280 nan 0.000 0.454 217 A N 5.902 128.754 122.820 0.053 0.000 2.437 217 A HA 0.651 4.969 4.320 -0.004 0.000 0.293 217 A C -2.632 174.867 177.584 -0.142 0.000 1.038 217 A CA -0.542 51.541 52.037 0.076 0.000 0.708 217 A CB 1.542 20.628 19.000 0.143 0.000 1.251 217 A HN 0.822 nan 8.150 nan 0.000 0.409 218 L N 2.210 123.382 121.223 -0.085 0.000 2.381 218 L HA 0.954 5.291 4.340 -0.004 0.000 0.274 218 L C 0.011 176.658 176.870 -0.372 0.000 0.988 218 L CA 0.547 55.295 54.840 -0.154 0.000 0.824 218 L CB 1.969 44.056 42.059 0.047 0.000 1.263 218 L HN 1.279 nan 8.230 nan 0.000 0.410 219 G N 4.319 112.761 108.800 -0.598 0.000 2.608 219 G HA2 0.485 4.443 3.960 -0.004 0.000 0.291 219 G HA3 0.485 4.443 3.960 -0.004 0.000 0.291 219 G C -1.714 173.081 174.900 -0.176 0.000 1.425 219 G CA -0.774 43.908 45.100 -0.697 0.000 0.787 219 G HN 0.584 nan 8.290 nan 0.000 0.484 220 I N 1.572 122.221 120.570 0.131 0.000 2.312 220 I HA 0.508 4.676 4.170 -0.004 0.000 0.290 220 I C 0.860 177.240 176.117 0.439 0.000 1.008 220 I CA -0.605 60.852 61.300 0.261 0.000 1.226 220 I CB 1.498 39.622 38.000 0.207 0.000 1.371 220 I HN 0.602 nan 8.210 nan 0.000 0.468 221 A N 6.180 129.246 122.820 0.409 0.000 2.322 221 A HA 0.179 4.497 4.320 -0.004 0.000 0.269 221 A C 0.436 178.103 177.584 0.140 0.000 1.094 221 A CA -0.519 51.682 52.037 0.274 0.000 0.807 221 A CB 0.322 19.443 19.000 0.202 0.000 1.047 221 A HN 0.836 nan 8.150 nan 0.000 0.487 222 N N 0.553 119.291 118.700 0.064 0.000 2.301 222 N HA 0.096 4.833 4.740 -0.004 0.000 0.267 222 N C 1.124 176.665 175.510 0.051 0.000 1.304 222 N CA 1.799 54.880 53.050 0.052 0.000 0.851 222 N CB 0.144 38.639 38.487 0.012 0.000 1.070 222 N HN 1.423 nan 8.380 nan 0.000 0.483 223 G N 2.505 111.341 108.800 0.061 0.000 2.217 223 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.246 223 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.246 223 G C 0.064 174.989 174.900 0.043 0.000 0.990 223 G CA 0.011 45.138 45.100 0.045 0.000 0.627 223 G HN 0.667 nan 8.290 nan 0.000 0.522 224 Q N 1.225 121.061 119.800 0.059 0.000 2.394 224 Q HA 0.493 4.831 4.340 -0.004 0.000 0.248 224 Q C 0.690 176.708 176.000 0.031 0.000 0.992 224 Q CA 0.795 56.626 55.803 0.048 0.000 0.888 224 Q CB 0.769 29.552 28.738 0.075 0.000 1.257 224 Q HN 0.547 nan 8.270 nan 0.000 0.462 225 T N -1.616 112.935 114.554 -0.006 0.000 2.945 225 T HA 0.695 5.043 4.350 -0.004 0.000 0.286 225 T C -0.124 174.531 174.700 -0.076 0.000 1.025 225 T CA -0.802 61.276 62.100 -0.037 0.000 1.039 225 T CB 0.787 69.621 68.868 -0.057 0.000 1.068 225 T HN 0.388 nan 8.240 nan 0.000 0.497 226 I N 1.560 122.065 120.570 -0.109 0.000 2.362 226 I HA 0.332 4.500 4.170 -0.004 0.000 0.289 226 I C -0.015 175.982 176.117 -0.200 0.000 0.994 226 I CA -0.632 60.569 61.300 -0.165 0.000 1.158 226 I CB 1.566 39.459 38.000 -0.177 0.000 1.315 226 I HN 0.693 nan 8.210 nan 0.000 0.451 227 E N 5.890 125.957 120.200 -0.223 0.000 2.102 227 E HA 0.574 4.922 4.350 -0.004 0.000 0.263 227 E C -0.720 175.695 176.600 -0.308 0.000 0.894 227 E CA -0.628 55.635 56.400 -0.227 0.000 0.746 227 E CB 1.786 31.371 29.700 -0.190 0.000 1.129 227 E HN 0.658 nan 8.360 nan 0.000 0.416 228 A N 3.009 125.602 122.820 -0.379 0.000 2.290 228 A HA 0.519 4.837 4.320 -0.004 0.000 0.310 228 A C -0.189 177.109 177.584 -0.478 0.000 1.202 228 A CA -0.411 51.271 52.037 -0.591 0.000 0.837 228 A CB 0.940 19.406 19.000 -0.890 0.000 1.139 228 A HN 0.457 nan 8.150 nan 0.000 0.509 229 T N 3.045 117.281 114.554 -0.530 0.000 2.833 229 T HA 0.490 4.838 4.350 -0.004 0.000 0.297 229 T C -0.864 173.595 174.700 -0.401 0.000 1.015 229 T CA 0.076 61.982 62.100 -0.323 0.000 0.963 229 T CB -0.049 68.701 68.868 -0.197 0.000 0.955 229 T HN 0.366 nan 8.240 nan 0.000 0.449 230 F N 2.098 121.975 119.950 -0.121 0.000 2.404 230 F HA 0.221 4.746 4.527 -0.003 0.000 0.345 230 F C 1.938 177.707 175.800 -0.051 0.000 1.110 230 F CA -0.796 57.153 58.000 -0.085 0.000 1.130 230 F CB 0.766 39.718 39.000 -0.080 0.000 1.129 230 F HN 0.594 nan 8.300 nan 0.000 0.500 231 N N 0.904 119.673 118.700 0.116 0.000 2.409 231 N HA -0.052 4.686 4.740 -0.004 0.000 0.179 231 N C -0.053 175.503 175.510 0.076 0.000 1.032 231 N CA 0.342 53.431 53.050 0.065 0.000 0.898 231 N CB -0.420 38.091 38.487 0.040 0.000 0.971 231 N HN 0.780 nan 8.380 nan 0.000 0.441 232 Q N -0.574 119.293 119.800 0.111 0.000 2.377 232 Q HA 0.769 5.107 4.340 -0.004 0.000 0.271 232 Q C -0.981 175.059 176.000 0.067 0.000 1.077 232 Q CA -1.038 54.809 55.803 0.074 0.000 0.820 232 Q CB 2.056 30.833 28.738 0.066 0.000 1.347 232 Q HN 0.223 nan 8.270 nan 0.000 0.444 233 A N 1.866 124.693 122.820 0.012 0.000 2.407 233 A HA 0.539 4.857 4.320 -0.004 0.000 0.248 233 A C 0.288 177.802 177.584 -0.116 0.000 1.082 233 A CA -0.084 51.925 52.037 -0.048 0.000 0.785 233 A CB 0.275 19.251 19.000 -0.041 0.000 1.020 233 A HN 0.876 nan 8.150 nan 0.000 0.489 234 V N -0.526 119.232 119.914 -0.259 0.000 3.119 234 V HA 0.978 5.096 4.120 -0.004 0.000 0.311 234 V C 0.023 175.972 176.094 -0.241 0.000 1.259 234 V CA 0.023 62.150 62.300 -0.288 0.000 1.067 234 V CB 1.324 32.839 31.823 -0.513 0.000 1.123 234 V HN 1.485 nan 8.190 nan 0.000 0.463 235 T N -3.417 111.030 114.554 -0.177 0.000 2.838 235 T HA 0.414 4.762 4.350 -0.004 0.000 0.292 235 T C 0.844 175.498 174.700 -0.077 0.000 1.113 235 T CA 0.256 62.289 62.100 -0.111 0.000 1.008 235 T CB 1.084 69.915 68.868 -0.063 0.000 1.259 235 T HN 1.589 nan 8.240 nan 0.000 0.520 236 T N -1.304 113.227 114.554 -0.038 0.000 3.139 236 T HA -0.032 4.316 4.350 -0.004 0.000 0.267 236 T C 1.784 176.490 174.700 0.010 0.000 1.164 236 T CA 1.167 63.266 62.100 -0.002 0.000 1.075 236 T CB -0.616 68.256 68.868 0.007 0.000 0.904 236 T HN 0.651 nan 8.240 nan 0.000 0.540 237 S N 0.697 116.395 115.700 -0.003 0.000 2.421 237 S HA 0.058 4.526 4.470 -0.004 0.000 0.224 237 S C 0.940 175.553 174.600 0.022 0.000 1.035 237 S CA 0.018 58.221 58.200 0.006 0.000 0.953 237 S CB -0.605 62.594 63.200 -0.003 0.000 0.810 237 S HN 0.585 nan 8.310 nan 0.000 0.497 238 T N 2.727 117.295 114.554 0.023 0.000 2.888 238 T HA 0.153 4.501 4.350 -0.004 0.000 0.301 238 T C -0.299 174.477 174.700 0.127 0.000 1.001 238 T CA 0.105 62.245 62.100 0.067 0.000 1.147 238 T CB 0.932 69.832 68.868 0.053 0.000 0.931 238 T HN 0.414 nan 8.240 nan 0.000 0.541 239 Q N 3.872 123.733 119.800 0.102 0.000 2.331 239 Q HA 0.298 4.636 4.340 -0.004 0.000 0.257 239 Q C -0.704 175.377 176.000 0.134 0.000 0.957 239 Q CA -0.898 54.939 55.803 0.058 0.000 0.923 239 Q CB 0.663 29.394 28.738 -0.011 0.000 1.212 239 Q HN 0.766 nan 8.270 nan 0.000 0.443 240 W N 2.441 123.809 121.300 0.114 0.000 2.512 240 W HA 0.691 5.348 4.660 -0.004 0.000 0.335 240 W C -1.338 175.223 176.519 0.070 0.000 1.088 240 W CA -1.072 56.344 57.345 0.119 0.000 1.236 240 W CB 0.895 30.481 29.460 0.210 0.000 1.307 240 W HN 0.397 nan 8.180 nan 0.000 0.567 241 S N 1.373 117.223 115.700 0.250 0.000 2.538 241 S HA 0.685 5.153 4.470 -0.004 0.000 0.288 241 S C -0.755 173.981 174.600 0.226 0.000 1.108 241 S CA -0.622 57.639 58.200 0.102 0.000 0.971 241 S CB 1.655 64.838 63.200 -0.028 0.000 1.041 241 S HN 0.681 nan 8.310 nan 0.000 0.483 242 A N 4.032 127.015 122.820 0.272 0.000 2.943 242 A HA 0.631 4.949 4.320 -0.004 0.000 0.327 242 A C -2.947 174.791 177.584 0.257 0.000 1.141 242 A CA -1.432 50.786 52.037 0.302 0.000 0.773 242 A CB -0.062 19.152 19.000 0.356 0.000 1.143 242 A HN 0.499 nan 8.150 nan 0.000 0.463 243 P HA 0.218 nan 4.420 nan 0.000 0.265 243 P C -0.596 176.822 177.300 0.197 0.000 1.187 243 P CA 0.133 63.343 63.100 0.184 0.000 0.766 243 P CB 0.568 32.381 31.700 0.189 0.000 0.820 244 L N 3.918 125.235 121.223 0.157 0.000 2.325 244 L HA 0.448 4.786 4.340 -0.004 0.000 0.281 244 L C -0.809 176.121 176.870 0.100 0.000 1.004 244 L CA -0.268 54.647 54.840 0.124 0.000 0.823 244 L CB 0.892 43.010 42.059 0.098 0.000 1.236 244 L HN 0.184 nan 8.230 nan 0.000 0.415 245 N N 4.483 123.237 118.700 0.091 0.000 2.444 245 N HA 0.404 5.141 4.740 -0.004 0.000 0.262 245 N C -1.109 174.426 175.510 0.041 0.000 0.974 245 N CA -0.297 52.786 53.050 0.055 0.000 0.933 245 N CB 2.274 40.781 38.487 0.033 0.000 1.137 245 N HN 0.364 nan 8.380 nan 0.000 0.498 246 V N 1.239 121.153 119.914 0.001 0.000 2.407 246 V HA 0.652 4.769 4.120 -0.004 0.000 0.278 246 V C 0.261 176.197 176.094 -0.263 0.000 1.037 246 V CA -0.875 61.347 62.300 -0.130 0.000 0.900 246 V CB 1.135 32.912 31.823 -0.077 0.000 0.983 246 V HN 0.707 nan 8.190 nan 0.000 0.459 247 A N 6.552 129.118 122.820 -0.422 0.000 2.304 247 A HA 0.846 5.163 4.320 -0.004 0.000 0.314 247 A C -0.707 176.500 177.584 -0.628 0.000 1.187 247 A CA -0.482 51.298 52.037 -0.428 0.000 0.810 247 A CB 0.611 19.405 19.000 -0.343 0.000 1.183 247 A HN 0.775 nan 8.150 nan 0.000 0.487 248 I N 2.407 122.608 120.570 -0.615 0.000 2.362 248 I HA 0.312 4.479 4.170 -0.004 0.000 0.289 248 I C -0.295 175.381 176.117 -0.735 0.000 0.994 248 I CA -0.218 60.582 61.300 -0.833 0.000 1.158 248 I CB 2.174 39.576 38.000 -0.997 0.000 1.315 248 I HN 0.528 nan 8.210 nan 0.000 0.451 249 T N 5.690 119.789 114.554 -0.758 0.000 2.770 249 T HA 0.433 4.781 4.350 -0.004 0.000 0.283 249 T C -0.746 173.511 174.700 -0.738 0.000 0.988 249 T CA -0.329 61.394 62.100 -0.627 0.000 0.957 249 T CB 0.334 68.914 68.868 -0.480 0.000 0.930 249 T HN 0.141 nan 8.240 nan 0.000 0.443 250 Y N 2.678 122.729 120.300 -0.416 0.000 2.341 250 Y HA 0.420 4.967 4.550 -0.005 0.000 0.340 250 Y C 0.321 176.029 175.900 -0.320 0.000 0.997 250 Y CA -0.930 57.002 58.100 -0.281 0.000 1.149 250 Y CB 0.351 38.708 38.460 -0.171 0.000 1.171 250 Y HN 0.589 nan 8.280 nan 0.000 0.494 251 Y N 0.000 120.346 120.300 0.077 0.000 2.660 251 Y HA 0.000 4.541 4.550 -0.016 0.000 0.201 251 Y CA 0.000 58.150 58.100 0.083 0.000 1.940 251 Y CB 0.000 38.532 38.460 0.120 0.000 1.050 251 Y HN 0.000 nan 8.280 nan 0.000 0.758