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 3cak_1_A DATA FIRST_RESID 35 DATA SEQUENCE DRINTVRGPI TISEAGFTLT HEHICGSSAG FLRAWPEFFG SRKALAEKAV DATA SEQUENCE RGLRRARAAG VRTIVDVSTF DIGRDVSLLA EVSRAADVHI VAATGLWFDP DATA SEQUENCE PLSMRLRSVE ELTQFFLREI QYGIEDTGIR AGIIXVATTG KATPFQELVL DATA SEQUENCE KAAARASLAT GVPVTTHTAA SQRDGEQQAA IFESEGLSPS RVCIGHSDDT DATA SEQUENCE DDLSYLTALA ARGYLIGLDH IPHSAIGLED NASASALLGI RSWQTRALLI DATA SEQUENCE KALIDQGYMK QILVSNDWLF GFSSYVTNIM DVMDRVNPDG MAFIPLRVIP DATA SEQUENCE FLREKGVPQE TLAGITVTNP ARFLSPTLRA 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 35 D HA 0.000 nan 4.640 nan 0.000 0.175 35 D C 0.000 176.267 176.300 -0.055 0.000 2.045 35 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 35 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 36 R N 0.563 121.030 120.500 -0.055 0.000 2.539 36 R HA 0.590 4.952 4.340 0.038 0.000 0.275 36 R C -0.087 176.170 176.300 -0.073 0.000 1.077 36 R CA -0.423 55.640 56.100 -0.062 0.000 1.097 36 R CB 0.816 31.083 30.300 -0.056 0.000 1.018 36 R HN 0.341 nan 8.270 nan 0.000 0.483 37 I N 2.683 123.203 120.570 -0.083 0.000 2.321 37 I HA 0.096 4.289 4.170 0.038 0.000 0.291 37 I C -0.103 175.962 176.117 -0.086 0.000 0.998 37 I CA -0.679 60.568 61.300 -0.090 0.000 1.227 37 I CB 1.132 39.076 38.000 -0.093 0.000 1.368 37 I HN 0.377 nan 8.210 nan 0.000 0.466 38 N N 5.112 123.765 118.700 -0.078 0.000 2.440 38 N HA 0.089 4.852 4.740 0.038 0.000 0.265 38 N C 0.051 175.528 175.510 -0.056 0.000 1.239 38 N CA 0.168 53.179 53.050 -0.065 0.000 0.909 38 N CB 0.840 39.289 38.487 -0.062 0.000 1.066 38 N HN 0.689 nan 8.380 nan 0.000 0.474 39 T N -2.900 111.627 114.554 -0.044 0.000 2.927 39 T HA 0.349 4.722 4.350 0.038 0.000 0.286 39 T C 1.405 176.105 174.700 -0.001 0.000 1.040 39 T CA -0.786 61.306 62.100 -0.014 0.000 1.010 39 T CB 0.842 69.713 68.868 0.005 0.000 1.177 39 T HN 0.117 nan 8.240 nan 0.000 0.546 40 V N -0.964 118.961 119.914 0.019 0.000 3.141 40 V HA 0.190 4.333 4.120 0.038 0.000 0.265 40 V C 1.869 177.973 176.094 0.017 0.000 1.126 40 V CA 0.746 63.055 62.300 0.015 0.000 1.141 40 V CB -1.179 30.657 31.823 0.022 0.000 0.743 40 V HN 0.820 nan 8.190 nan 0.000 0.492 41 R N 1.052 121.572 120.500 0.032 0.000 2.359 41 R HA 0.526 4.889 4.340 0.038 0.000 0.231 41 R C 0.886 177.195 176.300 0.016 0.000 0.913 41 R CA 0.555 56.674 56.100 0.031 0.000 1.075 41 R CB 0.555 30.891 30.300 0.060 0.000 1.087 41 R HN 0.734 nan 8.270 nan 0.000 0.515 42 G N 1.588 110.387 108.800 -0.001 0.000 2.408 42 G HA2 -0.132 3.851 3.960 0.038 0.000 0.682 42 G HA3 -0.132 3.851 3.960 0.038 0.000 0.682 42 G C -3.080 171.800 174.900 -0.034 0.000 1.303 42 G CA -1.316 43.773 45.100 -0.018 0.000 0.966 42 G HN -0.149 nan 8.290 nan 0.000 0.560 43 P HA 0.497 nan 4.420 nan 0.000 0.271 43 P C 0.160 177.416 177.300 -0.073 0.000 1.220 43 P CA -0.020 63.044 63.100 -0.059 0.000 0.768 43 P CB 0.651 32.320 31.700 -0.051 0.000 0.848 44 I N -0.427 120.078 120.570 -0.108 0.000 2.797 44 I HA 0.648 4.841 4.170 0.038 0.000 0.307 44 I C 0.221 176.273 176.117 -0.108 0.000 1.033 44 I CA -1.026 60.192 61.300 -0.138 0.000 1.071 44 I CB 2.190 40.015 38.000 -0.292 0.000 1.255 44 I HN 0.217 nan 8.210 nan 0.000 0.445 45 T N 0.695 115.197 114.554 -0.086 0.000 2.882 45 T HA 0.403 4.776 4.350 0.038 0.000 0.287 45 T C 1.121 175.783 174.700 -0.063 0.000 1.014 45 T CA -0.513 61.550 62.100 -0.062 0.000 1.049 45 T CB 1.431 70.276 68.868 -0.039 0.000 1.001 45 T HN 0.633 nan 8.240 nan 0.000 0.525 46 I N 1.566 122.109 120.570 -0.045 0.000 2.194 46 I HA -0.263 3.929 4.170 0.038 0.000 0.246 46 I C 2.941 179.047 176.117 -0.018 0.000 1.093 46 I CA 2.004 63.285 61.300 -0.032 0.000 1.355 46 I CB -0.560 37.425 38.000 -0.024 0.000 1.046 46 I HN 0.925 nan 8.210 nan 0.000 0.413 47 S N 0.105 115.798 115.700 -0.013 0.000 2.419 47 S HA -0.182 4.311 4.470 0.038 0.000 0.235 47 S C 1.704 176.314 174.600 0.016 0.000 1.019 47 S CA 1.151 59.353 58.200 0.003 0.000 0.982 47 S CB -0.268 62.934 63.200 0.004 0.000 0.789 47 S HN 0.444 nan 8.310 nan 0.000 0.490 48 E N 0.979 121.177 120.200 -0.003 0.000 2.452 48 E HA 0.355 4.728 4.350 0.038 0.000 0.197 48 E C 2.138 178.759 176.600 0.034 0.000 1.022 48 E CA 0.699 57.111 56.400 0.021 0.000 0.890 48 E CB -0.267 29.414 29.700 -0.031 0.000 0.918 48 E HN 0.637 nan 8.360 nan 0.000 0.496 49 A N 1.364 124.181 122.820 -0.006 0.000 1.898 49 A HA 0.112 4.455 4.320 0.038 0.000 0.216 49 A C 1.554 179.220 177.584 0.136 0.000 1.181 49 A CA 1.553 53.614 52.037 0.039 0.000 0.620 49 A CB -0.810 18.193 19.000 0.005 0.000 0.819 49 A HN 0.297 nan 8.150 nan 0.000 0.442 50 G N -1.360 107.506 108.800 0.110 0.000 2.578 50 G HA2 -0.239 3.744 3.960 0.038 0.000 0.275 50 G HA3 -0.239 3.744 3.960 0.038 0.000 0.275 50 G C 0.010 175.014 174.900 0.174 0.000 1.271 50 G CA 0.068 45.252 45.100 0.140 0.000 0.941 50 G HN 1.163 nan 8.290 nan 0.000 0.564 51 F N 2.502 122.481 119.950 0.048 0.000 2.557 51 F HA 0.489 5.038 4.527 0.037 0.000 0.384 51 F C 0.913 176.746 175.800 0.055 0.000 1.057 51 F CA 0.772 58.798 58.000 0.043 0.000 1.169 51 F CB 0.306 39.326 39.000 0.033 0.000 1.070 51 F HN 0.446 nan 8.300 nan 0.000 0.554 52 T N 7.977 122.615 114.554 0.140 0.000 2.812 52 T HA 0.443 4.816 4.350 0.038 0.000 0.282 52 T C -0.313 174.465 174.700 0.129 0.000 0.990 52 T CA -0.620 61.579 62.100 0.164 0.000 0.960 52 T CB 0.970 69.889 68.868 0.084 0.000 0.948 52 T HN 0.382 nan 8.240 nan 0.000 0.438 53 L N 3.676 125.024 121.223 0.209 0.000 2.278 53 L HA 0.301 4.664 4.340 0.038 0.000 0.287 53 L C 1.715 178.653 176.870 0.115 0.000 1.072 53 L CA -0.509 54.433 54.840 0.170 0.000 0.819 53 L CB 0.705 42.888 42.059 0.206 0.000 1.176 53 L HN 0.832 nan 8.230 nan 0.000 0.435 54 T N -2.044 112.563 114.554 0.088 0.000 3.107 54 T HA 0.011 4.384 4.350 0.038 0.000 0.249 54 T C 0.381 175.133 174.700 0.087 0.000 1.096 54 T CA 0.201 62.347 62.100 0.077 0.000 1.012 54 T CB -0.306 68.586 68.868 0.040 0.000 0.977 54 T HN 0.618 nan 8.240 nan 0.000 0.527 55 H N 0.558 119.618 119.070 -0.015 0.000 3.239 55 H HA 0.469 5.048 4.556 0.038 0.000 0.320 55 H C -1.224 174.063 175.328 -0.069 0.000 1.074 55 H CA -0.541 55.469 56.048 -0.064 0.000 1.553 55 H CB 0.658 30.390 29.762 -0.049 0.000 1.752 55 H HN 0.046 nan 8.280 nan 0.000 0.513 56 E N 2.783 122.925 120.200 -0.096 0.000 2.449 56 E HA 0.319 4.692 4.350 0.038 0.000 0.278 56 E C -1.069 175.249 176.600 -0.469 0.000 0.992 56 E CA -0.906 55.447 56.400 -0.079 0.000 0.807 56 E CB 2.182 31.902 29.700 0.033 0.000 1.350 56 E HN 0.603 nan 8.360 nan 0.000 0.462 57 H N 0.806 119.834 119.070 -0.070 0.000 2.865 57 H HA 0.293 4.872 4.556 0.039 0.000 0.362 57 H C 0.982 176.236 175.328 -0.124 0.000 1.114 57 H CA -0.558 55.406 56.048 -0.140 0.000 1.208 57 H CB 1.811 31.424 29.762 -0.248 0.000 1.727 57 H HN 0.284 nan 8.280 nan 0.000 0.534 58 I N 0.698 121.320 120.570 0.086 0.000 2.202 58 I HA -0.127 4.065 4.170 0.038 0.000 0.242 58 I C 1.227 177.396 176.117 0.087 0.000 1.091 58 I CA 1.245 62.651 61.300 0.178 0.000 1.368 58 I CB -0.108 37.988 38.000 0.160 0.000 1.058 58 I HN 0.378 nan 8.210 nan 0.000 0.410 59 C N 0.824 120.117 119.300 -0.011 0.000 2.716 59 C HA 0.692 5.175 4.460 0.038 0.000 0.366 59 C C 0.296 175.183 174.990 -0.172 0.000 1.073 59 C CA -0.652 58.311 59.018 -0.092 0.000 1.260 59 C CB 0.406 28.054 27.740 -0.154 0.000 1.755 59 C HN 0.518 nan 8.230 nan 0.000 0.475 60 G N 4.059 112.677 108.800 -0.302 0.000 2.350 60 G HA2 0.541 4.524 3.960 0.038 0.000 0.306 60 G HA3 0.541 4.524 3.960 0.038 0.000 0.306 60 G C -0.062 174.753 174.900 -0.141 0.000 1.094 60 G CA 0.403 45.217 45.100 -0.477 0.000 0.953 60 G HN 1.059 nan 8.290 nan 0.000 0.420 61 S N 1.257 116.875 115.700 -0.137 0.000 3.952 61 S HA 0.837 5.330 4.470 0.038 0.000 0.293 61 S C -0.184 174.357 174.600 -0.099 0.000 1.090 61 S CA -0.333 57.840 58.200 -0.045 0.000 1.264 61 S CB 1.104 64.386 63.200 0.138 0.000 1.393 61 S HN 0.603 nan 8.310 nan 0.000 0.757 62 S N 0.376 116.041 115.700 -0.058 0.000 2.588 62 S HA 0.764 5.257 4.470 0.038 0.000 0.275 62 S C -0.816 173.777 174.600 -0.011 0.000 1.130 62 S CA -0.212 57.967 58.200 -0.036 0.000 0.855 62 S CB 1.458 64.622 63.200 -0.059 0.000 1.116 62 S HN 1.075 nan 8.310 nan 0.000 0.472 63 A N 0.680 123.398 122.820 -0.171 0.000 2.566 63 A HA 0.457 4.800 4.320 0.038 0.000 0.245 63 A C 1.559 179.114 177.584 -0.048 0.000 1.056 63 A CA 0.798 52.636 52.037 -0.332 0.000 0.757 63 A CB -1.283 17.207 19.000 -0.850 0.000 0.979 63 A HN 2.112 nan 8.150 nan 0.000 0.508 64 G N 1.376 110.183 108.800 0.011 0.000 2.189 64 G HA2 -0.376 3.607 3.960 0.038 0.000 0.267 64 G HA3 -0.376 3.607 3.960 0.038 0.000 0.267 64 G C 0.777 175.775 174.900 0.162 0.000 0.975 64 G CA 1.102 46.259 45.100 0.094 0.000 0.644 64 G HN 1.263 nan 8.290 nan 0.000 0.537 65 F N 0.462 120.454 119.950 0.069 0.000 2.128 65 F HA 0.272 4.800 4.527 0.002 0.000 0.295 65 F C 2.411 178.351 175.800 0.232 0.000 1.100 65 F CA 1.818 59.904 58.000 0.143 0.000 1.260 65 F CB -0.235 38.825 39.000 0.100 0.000 1.009 65 F HN 0.186 nan 8.300 nan 0.000 0.476 66 L N 1.070 122.501 121.223 0.347 0.000 2.042 66 L HA -0.194 4.169 4.340 0.038 0.000 0.210 66 L C 2.516 179.474 176.870 0.147 0.000 1.076 66 L CA 1.933 56.933 54.840 0.268 0.000 0.749 66 L CB -0.973 41.146 42.059 0.099 0.000 0.893 66 L HN 0.200 nan 8.230 nan 0.000 0.432 67 R N -0.893 119.669 120.500 0.102 0.000 2.075 67 R HA -0.075 4.287 4.340 0.038 0.000 0.232 67 R C 2.087 178.420 176.300 0.054 0.000 1.126 67 R CA 1.272 57.416 56.100 0.074 0.000 0.963 67 R CB -0.293 30.048 30.300 0.068 0.000 0.858 67 R HN 0.466 nan 8.270 nan 0.000 0.435 68 A N -0.610 122.224 122.820 0.023 0.000 2.016 68 A HA -0.092 4.250 4.320 0.038 0.000 0.217 68 A C 0.712 178.292 177.584 -0.007 0.000 1.162 68 A CA 0.648 52.675 52.037 -0.016 0.000 0.662 68 A CB -0.087 18.892 19.000 -0.034 0.000 0.812 68 A HN 0.579 nan 8.150 nan 0.000 0.450 69 W N 0.637 121.763 121.300 -0.290 0.000 1.290 69 W HA 0.352 5.021 4.660 0.015 0.000 0.304 69 W C -2.605 173.865 176.519 -0.081 0.000 0.858 69 W CA -2.111 55.055 57.345 -0.299 0.000 1.894 69 W CB 0.929 29.990 29.460 -0.665 0.000 1.934 69 W HN 0.148 nan 8.180 nan 0.000 0.472 70 P HA -0.214 nan 4.420 nan 0.000 0.220 70 P C 1.288 178.798 177.300 0.351 0.000 1.148 70 P CA 1.883 65.196 63.100 0.355 0.000 0.803 70 P CB 0.095 31.927 31.700 0.220 0.000 0.782 71 E N -0.333 120.045 120.200 0.296 0.000 2.516 71 E HA -0.155 4.218 4.350 0.038 0.000 0.199 71 E C 1.734 178.351 176.600 0.029 0.000 1.069 71 E CA 0.197 56.716 56.400 0.199 0.000 0.876 71 E CB -1.220 28.610 29.700 0.216 0.000 0.843 71 E HN 0.222 nan 8.360 nan 0.000 0.530 72 F N 1.294 121.037 119.950 -0.346 0.000 2.171 72 F HA -0.102 4.462 4.527 0.062 0.000 0.300 72 F C 1.175 176.622 175.800 -0.588 0.000 1.090 72 F CA 1.185 58.728 58.000 -0.763 0.000 1.293 72 F CB -0.119 38.127 39.000 -1.257 0.000 1.013 72 F HN -0.110 nan 8.300 nan 0.000 0.486 73 F N 0.504 120.472 119.950 0.030 0.000 2.664 73 F HA 0.349 4.890 4.527 0.023 0.000 0.301 73 F C 1.735 177.522 175.800 -0.022 0.000 1.126 73 F CA 0.458 58.473 58.000 0.024 0.000 1.373 73 F CB -0.136 38.957 39.000 0.156 0.000 1.042 73 F HN 0.220 nan 8.300 nan 0.000 0.535 74 G N 0.430 109.249 108.800 0.032 0.000 4.526 74 G HA2 -0.283 3.700 3.960 0.038 0.000 0.217 74 G HA3 -0.283 3.700 3.960 0.038 0.000 0.217 74 G C 0.335 175.294 174.900 0.099 0.000 1.428 74 G CA 0.214 45.342 45.100 0.047 0.000 0.928 74 G HN 0.838 nan 8.290 nan 0.000 0.639 75 S N -1.338 114.449 115.700 0.145 0.000 2.611 75 S HA 0.693 5.186 4.470 0.038 0.000 0.268 75 S C 0.399 175.093 174.600 0.156 0.000 1.156 75 S CA 0.590 58.877 58.200 0.145 0.000 0.817 75 S CB 1.720 64.975 63.200 0.092 0.000 1.122 75 S HN 0.904 nan 8.310 nan 0.000 0.466 76 R N 1.043 121.618 120.500 0.125 0.000 2.081 76 R HA -0.064 4.299 4.340 0.038 0.000 0.235 76 R C 2.162 178.489 176.300 0.046 0.000 1.131 76 R CA 1.812 57.958 56.100 0.076 0.000 0.960 76 R CB -0.479 29.858 30.300 0.061 0.000 0.856 76 R HN 0.768 nan 8.270 nan 0.000 0.436 77 K N -0.041 120.388 120.400 0.047 0.000 2.032 77 K HA -0.171 4.172 4.320 0.038 0.000 0.209 77 K C 1.923 178.541 176.600 0.029 0.000 1.048 77 K CA 1.651 57.957 56.287 0.031 0.000 0.927 77 K CB -0.216 32.302 32.500 0.030 0.000 0.712 77 K HN 0.270 nan 8.250 nan 0.000 0.441 78 A N 1.381 124.230 122.820 0.048 0.000 1.877 78 A HA -0.166 4.177 4.320 0.038 0.000 0.216 78 A C 2.073 179.689 177.584 0.054 0.000 1.186 78 A CA 1.497 53.565 52.037 0.051 0.000 0.620 78 A CB -0.711 18.330 19.000 0.069 0.000 0.822 78 A HN 0.416 nan 8.150 nan 0.000 0.443 79 L N -0.027 121.239 121.223 0.072 0.000 1.989 79 L HA -0.140 4.223 4.340 0.038 0.000 0.211 79 L C 2.683 179.557 176.870 0.006 0.000 1.071 79 L CA 2.504 57.375 54.840 0.051 0.000 0.749 79 L CB -1.015 41.033 42.059 -0.019 0.000 0.890 79 L HN 0.367 nan 8.230 nan 0.000 0.431 80 A N -0.696 122.117 122.820 -0.011 0.000 1.873 80 A HA -0.303 4.040 4.320 0.038 0.000 0.218 80 A C 2.172 179.722 177.584 -0.058 0.000 1.193 80 A CA 2.168 54.186 52.037 -0.032 0.000 0.629 80 A CB -0.905 18.083 19.000 -0.020 0.000 0.826 80 A HN 0.650 nan 8.150 nan 0.000 0.447 81 E N -0.711 119.467 120.200 -0.037 0.000 2.085 81 E HA -0.241 4.132 4.350 0.038 0.000 0.194 81 E C 2.142 178.692 176.600 -0.084 0.000 0.994 81 E CA 1.594 57.965 56.400 -0.049 0.000 0.801 81 E CB -0.145 29.542 29.700 -0.021 0.000 0.743 81 E HN 0.680 nan 8.360 nan 0.000 0.453 82 K N 0.502 120.866 120.400 -0.060 0.000 2.057 82 K HA -0.149 4.194 4.320 0.038 0.000 0.207 82 K C 2.087 178.499 176.600 -0.315 0.000 1.049 82 K CA 1.227 57.470 56.287 -0.073 0.000 0.931 82 K CB -0.088 32.444 32.500 0.053 0.000 0.714 82 K HN 0.104 nan 8.250 nan 0.000 0.440 83 A N 0.479 123.076 122.820 -0.373 0.000 1.898 83 A HA -0.074 4.269 4.320 0.038 0.000 0.216 83 A C 2.209 179.383 177.584 -0.683 0.000 1.181 83 A CA 1.402 52.922 52.037 -0.861 0.000 0.620 83 A CB -0.519 18.324 19.000 -0.262 0.000 0.819 83 A HN 0.165 nan 8.150 nan 0.000 0.442 84 V N 0.249 119.966 119.914 -0.329 0.000 2.295 84 V HA -0.287 3.856 4.120 0.038 0.000 0.246 84 V C 2.626 178.592 176.094 -0.213 0.000 1.049 84 V CA 2.219 64.390 62.300 -0.215 0.000 1.024 84 V CB -0.865 30.884 31.823 -0.123 0.000 0.648 84 V HN 0.524 nan 8.190 nan 0.000 0.447 85 R N 0.156 120.536 120.500 -0.200 0.000 2.094 85 R HA -0.183 4.180 4.340 0.038 0.000 0.239 85 R C 2.477 178.679 176.300 -0.165 0.000 1.137 85 R CA 1.793 57.806 56.100 -0.146 0.000 0.943 85 R CB -1.058 29.183 30.300 -0.099 0.000 0.850 85 R HN 0.604 nan 8.270 nan 0.000 0.433 86 G N 1.060 109.666 108.800 -0.323 0.000 2.421 86 G HA2 -0.224 3.759 3.960 0.038 0.000 0.216 86 G HA3 -0.224 3.759 3.960 0.038 0.000 0.216 86 G C 1.487 176.347 174.900 -0.067 0.000 1.171 86 G CA 0.458 45.437 45.100 -0.203 0.000 0.775 86 G HN 0.135 nan 8.290 nan 0.000 0.543 87 L N -0.409 120.694 121.223 -0.200 0.000 2.093 87 L HA -0.004 4.359 4.340 0.038 0.000 0.208 87 L C 3.176 180.025 176.870 -0.035 0.000 1.085 87 L CA 0.818 55.643 54.840 -0.026 0.000 0.755 87 L CB -0.275 41.754 42.059 -0.049 0.000 0.904 87 L HN 0.156 nan 8.230 nan 0.000 0.435 88 R N -0.459 119.998 120.500 -0.073 0.000 2.092 88 R HA -0.155 4.207 4.340 0.038 0.000 0.231 88 R C 2.420 178.692 176.300 -0.048 0.000 1.119 88 R CA 1.090 57.154 56.100 -0.059 0.000 0.970 88 R CB -0.310 29.952 30.300 -0.064 0.000 0.864 88 R HN 0.283 nan 8.270 nan 0.000 0.440 89 R N 0.953 121.430 120.500 -0.038 0.000 2.083 89 R HA -0.138 4.225 4.340 0.038 0.000 0.237 89 R C 2.097 178.374 176.300 -0.038 0.000 1.137 89 R CA 1.728 57.810 56.100 -0.030 0.000 0.951 89 R CB -0.305 29.990 30.300 -0.008 0.000 0.851 89 R HN 0.216 nan 8.270 nan 0.000 0.434 90 A N 1.398 124.211 122.820 -0.013 0.000 1.883 90 A HA -0.192 4.151 4.320 0.038 0.000 0.217 90 A C 2.306 179.840 177.584 -0.083 0.000 1.186 90 A CA 1.505 53.523 52.037 -0.032 0.000 0.624 90 A CB -0.679 18.347 19.000 0.043 0.000 0.822 90 A HN 0.420 nan 8.150 nan 0.000 0.444 91 R N -0.574 119.890 120.500 -0.060 0.000 2.083 91 R HA -0.163 4.200 4.340 0.038 0.000 0.237 91 R C 2.333 178.578 176.300 -0.091 0.000 1.137 91 R CA 1.478 57.532 56.100 -0.075 0.000 0.951 91 R CB -0.413 29.851 30.300 -0.061 0.000 0.851 91 R HN 0.485 nan 8.270 nan 0.000 0.434 92 A N 0.261 123.034 122.820 -0.078 0.000 2.019 92 A HA -0.064 4.279 4.320 0.038 0.000 0.219 92 A C 2.025 179.551 177.584 -0.097 0.000 1.164 92 A CA 1.605 53.597 52.037 -0.075 0.000 0.644 92 A CB -0.360 18.605 19.000 -0.059 0.000 0.805 92 A HN 0.484 nan 8.150 nan 0.000 0.449 93 A N -2.198 120.544 122.820 -0.129 0.000 2.251 93 A HA 0.445 4.788 4.320 0.038 0.000 0.209 93 A C 1.607 179.027 177.584 -0.272 0.000 1.187 93 A CA 1.170 53.103 52.037 -0.172 0.000 0.823 93 A CB -0.620 18.276 19.000 -0.173 0.000 0.846 93 A HN 1.728 nan 8.150 nan 0.000 0.486 94 G N -1.930 106.712 108.800 -0.264 0.000 2.255 94 G HA2 -0.164 3.819 3.960 0.038 0.000 0.196 94 G HA3 -0.164 3.819 3.960 0.038 0.000 0.196 94 G C 0.161 174.821 174.900 -0.399 0.000 0.998 94 G CA -0.090 44.816 45.100 -0.324 0.000 0.656 94 G HN 0.633 nan 8.290 nan 0.000 0.490 95 V N 2.140 121.814 119.914 -0.400 0.000 2.637 95 V HA 0.423 4.566 4.120 0.038 0.000 0.296 95 V C 1.450 177.535 176.094 -0.015 0.000 1.046 95 V CA 0.206 62.387 62.300 -0.198 0.000 1.066 95 V CB 1.424 33.189 31.823 -0.097 0.000 0.968 95 V HN 0.329 nan 8.190 nan 0.000 0.483 96 R N 1.755 122.320 120.500 0.108 0.000 2.342 96 R HA 0.247 4.610 4.340 0.038 0.000 0.204 96 R C 0.138 176.523 176.300 0.142 0.000 0.882 96 R CA 0.324 56.482 56.100 0.096 0.000 1.041 96 R CB 0.840 31.228 30.300 0.146 0.000 1.188 96 R HN 0.691 nan 8.270 nan 0.000 0.598 97 T N 2.011 116.685 114.554 0.200 0.000 2.933 97 T HA 0.579 4.952 4.350 0.038 0.000 0.305 97 T C -0.266 174.536 174.700 0.171 0.000 1.092 97 T CA -0.621 61.604 62.100 0.208 0.000 1.008 97 T CB 2.325 71.317 68.868 0.207 0.000 1.102 97 T HN 0.144 nan 8.240 nan 0.000 0.469 98 I N -0.790 119.864 120.570 0.141 0.000 2.740 98 I HA 0.885 5.078 4.170 0.038 0.000 0.303 98 I C -1.034 175.127 176.117 0.073 0.000 1.044 98 I CA -1.320 60.049 61.300 0.116 0.000 1.064 98 I CB 1.852 39.923 38.000 0.120 0.000 1.249 98 I HN 0.269 nan 8.210 nan 0.000 0.433 99 V N 3.574 123.513 119.914 0.042 0.000 2.333 99 V HA 0.234 4.376 4.120 0.038 0.000 0.274 99 V C -0.364 175.676 176.094 -0.089 0.000 1.028 99 V CA -0.227 62.068 62.300 -0.010 0.000 0.851 99 V CB 0.928 32.752 31.823 0.001 0.000 1.000 99 V HN 0.737 nan 8.190 nan 0.000 0.456 100 D N 4.442 124.786 120.400 -0.094 0.000 2.365 100 D HA 0.134 4.797 4.640 0.038 0.000 0.237 100 D C 0.773 176.932 176.300 -0.236 0.000 1.190 100 D CA -0.290 53.607 54.000 -0.171 0.000 0.867 100 D CB 1.837 42.595 40.800 -0.070 0.000 1.050 100 D HN 0.441 nan 8.370 nan 0.000 0.491 101 V N 1.535 121.180 119.914 -0.448 0.000 3.490 101 V HA 0.210 4.353 4.120 0.038 0.000 0.315 101 V C 0.545 176.496 176.094 -0.240 0.000 1.284 101 V CA -0.575 61.491 62.300 -0.390 0.000 1.233 101 V CB -0.865 30.591 31.823 -0.612 0.000 1.101 101 V HN 0.286 nan 8.190 nan 0.000 0.425 102 S N 2.822 118.444 115.700 -0.129 0.000 2.488 102 S HA 0.364 4.857 4.470 0.038 0.000 0.278 102 S C 0.892 175.478 174.600 -0.024 0.000 1.259 102 S CA 0.305 58.495 58.200 -0.016 0.000 1.061 102 S CB 0.572 63.788 63.200 0.027 0.000 0.910 102 S HN 0.888 nan 8.310 nan 0.000 0.491 103 T N 0.800 115.352 114.554 -0.004 0.000 2.824 103 T HA 0.376 4.749 4.350 0.038 0.000 0.277 103 T C 1.011 175.826 174.700 0.191 0.000 0.975 103 T CA -0.800 61.369 62.100 0.115 0.000 0.966 103 T CB 0.159 69.137 68.868 0.183 0.000 1.054 103 T HN 0.377 nan 8.240 nan 0.000 0.533 104 F N 2.091 122.159 119.950 0.196 0.000 2.063 104 F HA -0.264 4.329 4.527 0.108 0.000 0.298 104 F C 2.089 177.997 175.800 0.180 0.000 1.105 104 F CA 2.643 60.780 58.000 0.228 0.000 1.215 104 F CB -0.490 38.718 39.000 0.346 0.000 0.972 104 F HN 0.775 nan 8.300 nan 0.000 0.483 105 D N -0.093 120.419 120.400 0.187 0.000 2.355 105 D HA -0.115 4.548 4.640 0.038 0.000 0.218 105 D C 1.862 178.225 176.300 0.105 0.000 1.004 105 D CA 0.811 54.868 54.000 0.095 0.000 0.880 105 D CB -0.842 40.169 40.800 0.353 0.000 0.911 105 D HN 0.497 nan 8.370 nan 0.000 0.528 106 I N 0.471 121.040 120.570 -0.001 0.000 3.735 106 I HA 0.117 4.310 4.170 0.038 0.000 0.310 106 I C 1.391 177.415 176.117 -0.154 0.000 1.270 106 I CA 0.384 61.547 61.300 -0.227 0.000 1.207 106 I CB -0.272 37.452 38.000 -0.459 0.000 1.013 106 I HN 0.135 nan 8.210 nan 0.000 0.452 107 G N 2.349 111.075 108.800 -0.124 0.000 2.160 107 G HA2 -0.338 3.645 3.960 0.038 0.000 0.251 107 G HA3 -0.338 3.645 3.960 0.038 0.000 0.251 107 G C 0.557 175.431 174.900 -0.044 0.000 1.008 107 G CA 0.040 45.085 45.100 -0.091 0.000 0.724 107 G HN 0.526 nan 8.290 nan 0.000 0.514 108 R N 0.453 120.934 120.500 -0.031 0.000 2.481 108 R HA 0.109 4.472 4.340 0.038 0.000 0.291 108 R C -0.987 175.333 176.300 0.034 0.000 0.934 108 R CA 0.896 57.002 56.100 0.010 0.000 1.116 108 R CB 0.212 30.541 30.300 0.048 0.000 0.895 108 R HN 0.148 nan 8.270 nan 0.000 0.410 109 D N 5.185 125.600 120.400 0.025 0.000 2.446 109 D HA 0.050 4.713 4.640 0.038 0.000 0.251 109 D C 1.182 177.503 176.300 0.035 0.000 1.137 109 D CA -0.538 53.484 54.000 0.036 0.000 0.890 109 D CB 1.458 42.269 40.800 0.019 0.000 1.071 109 D HN 0.372 nan 8.370 nan 0.000 0.528 110 V N 1.699 121.642 119.914 0.048 0.000 2.759 110 V HA -0.103 4.040 4.120 0.038 0.000 0.256 110 V C 1.845 177.958 176.094 0.031 0.000 1.080 110 V CA 1.309 63.632 62.300 0.038 0.000 1.101 110 V CB -0.599 31.248 31.823 0.040 0.000 0.698 110 V HN 0.305 nan 8.190 nan 0.000 0.477 111 S N 0.901 116.621 115.700 0.033 0.000 2.383 111 S HA -0.071 4.422 4.470 0.038 0.000 0.227 111 S C 1.766 176.377 174.600 0.018 0.000 1.026 111 S CA 1.832 60.048 58.200 0.026 0.000 0.981 111 S CB -0.422 62.795 63.200 0.030 0.000 0.818 111 S HN 0.599 nan 8.310 nan 0.000 0.472 112 L N 1.456 122.689 121.223 0.016 0.000 2.027 112 L HA 0.018 4.381 4.340 0.038 0.000 0.206 112 L C 1.858 178.735 176.870 0.012 0.000 1.074 112 L CA 1.499 56.343 54.840 0.006 0.000 0.745 112 L CB -0.733 41.321 42.059 -0.008 0.000 0.898 112 L HN 0.148 nan 8.230 nan 0.000 0.433 113 L N 0.074 121.308 121.223 0.020 0.000 2.042 113 L HA -0.186 4.177 4.340 0.038 0.000 0.210 113 L C 2.695 179.579 176.870 0.023 0.000 1.076 113 L CA 2.118 56.974 54.840 0.028 0.000 0.749 113 L CB -1.492 40.584 42.059 0.028 0.000 0.893 113 L HN 0.371 nan 8.230 nan 0.000 0.432 114 A N -1.003 121.829 122.820 0.019 0.000 1.898 114 A HA -0.251 4.091 4.320 0.038 0.000 0.216 114 A C 2.342 179.933 177.584 0.010 0.000 1.181 114 A CA 1.697 53.744 52.037 0.017 0.000 0.620 114 A CB -0.587 18.422 19.000 0.015 0.000 0.819 114 A HN 0.522 nan 8.150 nan 0.000 0.442 115 E N 0.258 120.462 120.200 0.007 0.000 2.051 115 E HA -0.167 4.206 4.350 0.038 0.000 0.192 115 E C 1.926 178.522 176.600 -0.008 0.000 0.991 115 E CA 2.183 58.583 56.400 -0.000 0.000 0.799 115 E CB -0.242 29.457 29.700 -0.001 0.000 0.748 115 E HN 0.532 nan 8.360 nan 0.000 0.449 116 V N -1.187 118.722 119.914 -0.008 0.000 2.591 116 V HA -0.093 4.050 4.120 0.038 0.000 0.249 116 V C 2.353 178.436 176.094 -0.019 0.000 1.053 116 V CA 1.663 63.949 62.300 -0.023 0.000 1.068 116 V CB -0.410 31.395 31.823 -0.030 0.000 0.689 116 V HN 0.255 nan 8.190 nan 0.000 0.462 117 S N 0.880 116.580 115.700 0.001 0.000 2.359 117 S HA -0.257 4.236 4.470 0.038 0.000 0.224 117 S C 2.247 176.837 174.600 -0.017 0.000 1.035 117 S CA 2.210 60.411 58.200 0.002 0.000 1.018 117 S CB -0.388 62.828 63.200 0.025 0.000 0.876 117 S HN 0.703 nan 8.310 nan 0.000 0.448 118 R N 0.634 121.128 120.500 -0.011 0.000 2.073 118 R HA -0.021 4.342 4.340 0.038 0.000 0.234 118 R C 2.686 178.970 176.300 -0.027 0.000 1.134 118 R CA 1.452 57.543 56.100 -0.016 0.000 0.952 118 R CB -0.651 29.644 30.300 -0.008 0.000 0.850 118 R HN 0.510 nan 8.270 nan 0.000 0.433 119 A N 0.850 123.653 122.820 -0.029 0.000 1.930 119 A HA -0.024 4.319 4.320 0.038 0.000 0.217 119 A C 2.147 179.703 177.584 -0.046 0.000 1.175 119 A CA 1.621 53.637 52.037 -0.036 0.000 0.627 119 A CB -0.358 18.619 19.000 -0.038 0.000 0.815 119 A HN 0.399 nan 8.150 nan 0.000 0.443 120 A N -1.435 121.353 122.820 -0.053 0.000 2.238 120 A HA 0.326 4.669 4.320 0.038 0.000 0.210 120 A C 0.727 178.271 177.584 -0.066 0.000 1.179 120 A CA 0.958 52.958 52.037 -0.061 0.000 0.827 120 A CB -0.262 18.698 19.000 -0.068 0.000 0.856 120 A HN 0.509 nan 8.150 nan 0.000 0.488 121 D N -0.713 119.645 120.400 -0.070 0.000 2.697 121 D HA -0.132 4.531 4.640 0.038 0.000 0.235 121 D C -0.749 175.457 176.300 -0.155 0.000 1.167 121 D CA 0.893 54.831 54.000 -0.104 0.000 0.656 121 D CB -1.431 39.315 40.800 -0.090 0.000 1.025 121 D HN 0.181 nan 8.370 nan 0.000 0.419 122 V N 2.709 122.543 119.914 -0.133 0.000 2.588 122 V HA 0.306 4.449 4.120 0.038 0.000 0.304 122 V C 0.395 176.426 176.094 -0.105 0.000 1.042 122 V CA -0.973 61.248 62.300 -0.133 0.000 0.877 122 V CB 1.942 33.747 31.823 -0.030 0.000 0.996 122 V HN 0.246 nan 8.190 nan 0.000 0.425 123 H N 4.703 123.791 119.070 0.031 0.000 2.848 123 H HA 0.411 4.990 4.556 0.037 0.000 0.341 123 H C -0.377 174.971 175.328 0.032 0.000 1.060 123 H CA 0.374 56.438 56.048 0.026 0.000 1.444 123 H CB 0.944 30.721 29.762 0.027 0.000 1.446 123 H HN 0.429 nan 8.280 nan 0.000 0.583 124 I N 3.286 123.945 120.570 0.150 0.000 2.447 124 I HA 0.109 4.302 4.170 0.038 0.000 0.287 124 I C -0.193 175.956 176.117 0.054 0.000 1.023 124 I CA -0.820 60.533 61.300 0.088 0.000 1.083 124 I CB 2.021 40.060 38.000 0.065 0.000 1.245 124 I HN 0.128 nan 8.210 nan 0.000 0.434 125 V N 5.829 125.761 119.914 0.031 0.000 2.406 125 V HA 0.486 4.629 4.120 0.038 0.000 0.272 125 V C 0.730 176.810 176.094 -0.022 0.000 1.043 125 V CA -0.366 61.931 62.300 -0.004 0.000 0.915 125 V CB 1.233 33.047 31.823 -0.015 0.000 0.988 125 V HN 0.849 nan 8.190 nan 0.000 0.466 126 A N 4.596 127.400 122.820 -0.026 0.000 2.287 126 A HA 0.887 5.230 4.320 0.038 0.000 0.273 126 A C 0.268 177.817 177.584 -0.057 0.000 1.091 126 A CA -0.006 52.011 52.037 -0.033 0.000 0.817 126 A CB 0.844 19.835 19.000 -0.014 0.000 1.069 126 A HN 1.238 nan 8.150 nan 0.000 0.492 127 A N 0.017 122.800 122.820 -0.061 0.000 2.355 127 A HA 0.730 5.073 4.320 0.038 0.000 0.324 127 A C 0.157 177.697 177.584 -0.074 0.000 1.117 127 A CA 0.011 51.997 52.037 -0.085 0.000 0.785 127 A CB 1.248 20.185 19.000 -0.104 0.000 1.254 127 A HN 1.067 nan 8.150 nan 0.000 0.453 128 T N -0.198 114.277 114.554 -0.133 0.000 2.864 128 T HA 0.772 5.145 4.350 0.038 0.000 0.276 128 T C 0.601 175.122 174.700 -0.299 0.000 1.006 128 T CA 1.020 63.014 62.100 -0.176 0.000 0.970 128 T CB 0.743 69.469 68.868 -0.236 0.000 1.420 128 T HN 2.647 nan 8.240 nan 0.000 0.601 129 G N -0.382 108.052 108.800 -0.610 0.000 2.610 129 G HA2 0.046 4.029 3.960 0.038 0.000 0.304 129 G HA3 0.046 4.029 3.960 0.038 0.000 0.304 129 G C -1.688 173.197 174.900 -0.026 0.000 1.309 129 G CA -0.340 44.259 45.100 -0.834 0.000 0.906 129 G HN 0.862 nan 8.290 nan 0.000 0.521 130 L N -1.338 119.959 121.223 0.123 0.000 2.422 130 L HA 0.681 5.044 4.340 0.038 0.000 0.264 130 L C 0.079 177.098 176.870 0.247 0.000 0.984 130 L CA -0.780 54.256 54.840 0.326 0.000 0.819 130 L CB 2.243 44.584 42.059 0.469 0.000 1.330 130 L HN 0.850 nan 8.230 nan 0.000 0.410 131 W N 1.556 122.879 121.300 0.038 0.000 2.283 131 W HA 0.388 5.047 4.660 -0.002 0.000 0.604 131 W C 0.635 177.065 176.519 -0.150 0.000 1.554 131 W CA -0.041 57.216 57.345 -0.145 0.000 1.522 131 W CB 0.118 29.564 29.460 -0.024 0.000 3.073 131 W HN 0.282 nan 8.180 nan 0.000 0.751 132 F N 0.786 120.430 119.950 -0.511 0.000 2.811 132 F HA 0.068 4.611 4.527 0.027 0.000 0.301 132 F C 1.006 176.630 175.800 -0.295 0.000 1.151 132 F CA 0.533 58.182 58.000 -0.583 0.000 1.412 132 F CB 0.039 38.382 39.000 -1.094 0.000 1.113 132 F HN 0.006 nan 8.300 nan 0.000 0.579 133 D N 0.388 120.870 120.400 0.137 0.000 2.957 133 D HA 0.150 4.812 4.640 0.038 0.000 0.352 133 D C -2.559 173.863 176.300 0.203 0.000 1.352 133 D CA -2.114 51.989 54.000 0.171 0.000 0.831 133 D CB 0.236 41.192 40.800 0.260 0.000 1.147 133 D HN -0.083 nan 8.370 nan 0.000 0.467 134 P HA 0.181 nan 4.420 nan 0.000 0.267 134 P C -2.508 174.837 177.300 0.075 0.000 1.205 134 P CA -0.938 62.273 63.100 0.184 0.000 0.765 134 P CB 0.732 32.523 31.700 0.151 0.000 0.828 135 P HA 0.171 nan 4.420 nan 0.000 0.277 135 P C 1.244 178.529 177.300 -0.025 0.000 1.271 135 P CA -0.435 62.703 63.100 0.065 0.000 0.795 135 P CB 1.085 32.868 31.700 0.138 0.000 1.101 136 L N -0.045 121.156 121.223 -0.036 0.000 2.079 136 L HA -0.194 4.168 4.340 0.038 0.000 0.210 136 L C 2.553 179.370 176.870 -0.088 0.000 1.081 136 L CA 1.798 56.590 54.840 -0.079 0.000 0.752 136 L CB -0.962 41.068 42.059 -0.049 0.000 0.896 136 L HN 0.370 nan 8.230 nan 0.000 0.433 137 S N -0.985 114.685 115.700 -0.051 0.000 2.442 137 S HA -0.097 4.396 4.470 0.038 0.000 0.236 137 S C 1.905 176.432 174.600 -0.121 0.000 1.007 137 S CA 1.044 59.200 58.200 -0.072 0.000 0.965 137 S CB -0.034 63.136 63.200 -0.051 0.000 0.773 137 S HN 0.289 nan 8.310 nan 0.000 0.504 138 M N 1.227 120.756 119.600 -0.118 0.000 2.412 138 M HA 0.093 4.596 4.480 0.038 0.000 0.263 138 M C 2.040 178.224 176.300 -0.193 0.000 1.122 138 M CA 0.986 56.219 55.300 -0.111 0.000 1.179 138 M CB -0.989 31.607 32.600 -0.005 0.000 1.335 138 M HN 0.330 nan 8.290 nan 0.000 0.465 139 R N -0.051 120.168 120.500 -0.468 0.000 2.237 139 R HA -0.011 4.352 4.340 0.038 0.000 0.219 139 R C 1.556 177.593 176.300 -0.438 0.000 1.080 139 R CA 0.757 56.252 56.100 -1.009 0.000 0.995 139 R CB -0.493 29.223 30.300 -0.973 0.000 0.875 139 R HN 0.247 nan 8.270 nan 0.000 0.462 140 L N 1.000 122.108 121.223 -0.192 0.000 2.558 140 L HA 0.145 4.508 4.340 0.038 0.000 0.225 140 L C 0.525 177.394 176.870 -0.002 0.000 1.128 140 L CA 0.509 55.304 54.840 -0.074 0.000 0.868 140 L CB -0.359 41.660 42.059 -0.066 0.000 1.006 140 L HN 0.116 nan 8.230 nan 0.000 0.454 141 R N 0.530 121.056 120.500 0.044 0.000 2.490 141 R HA 0.207 4.570 4.340 0.038 0.000 0.278 141 R C 0.700 177.062 176.300 0.103 0.000 1.069 141 R CA -0.058 56.077 56.100 0.058 0.000 1.080 141 R CB 1.007 31.326 30.300 0.032 0.000 1.030 141 R HN 0.120 nan 8.270 nan 0.000 0.491 142 S N -0.219 115.502 115.700 0.035 0.000 2.655 142 S HA 0.050 4.543 4.470 0.038 0.000 0.265 142 S C 1.296 175.887 174.600 -0.014 0.000 1.240 142 S CA -0.623 57.590 58.200 0.021 0.000 0.986 142 S CB 1.000 64.201 63.200 0.001 0.000 0.985 142 S HN 0.401 nan 8.310 nan 0.000 0.562 143 V N 1.031 120.929 119.914 -0.026 0.000 2.407 143 V HA -0.145 3.997 4.120 0.038 0.000 0.248 143 V C 2.365 178.419 176.094 -0.067 0.000 1.055 143 V CA 2.312 64.578 62.300 -0.057 0.000 1.049 143 V CB -1.135 30.666 31.823 -0.035 0.000 0.662 143 V HN 0.950 nan 8.190 nan 0.000 0.455 144 E N -0.353 119.821 120.200 -0.043 0.000 2.077 144 E HA -0.250 4.123 4.350 0.038 0.000 0.193 144 E C 2.178 178.741 176.600 -0.061 0.000 0.989 144 E CA 1.682 58.056 56.400 -0.043 0.000 0.800 144 E CB -0.143 29.541 29.700 -0.025 0.000 0.746 144 E HN 0.718 nan 8.360 nan 0.000 0.452 145 E N 0.648 120.811 120.200 -0.061 0.000 2.051 145 E HA -0.174 4.199 4.350 0.038 0.000 0.192 145 E C 2.198 178.728 176.600 -0.117 0.000 0.991 145 E CA 0.803 57.163 56.400 -0.067 0.000 0.799 145 E CB -0.050 29.619 29.700 -0.052 0.000 0.748 145 E HN 0.222 nan 8.360 nan 0.000 0.449 146 L N 0.612 121.719 121.223 -0.193 0.000 2.046 146 L HA -0.175 4.188 4.340 0.038 0.000 0.208 146 L C 2.571 179.060 176.870 -0.636 0.000 1.077 146 L CA 1.186 55.755 54.840 -0.453 0.000 0.747 146 L CB -0.659 41.104 42.059 -0.494 0.000 0.896 146 L HN 0.182 nan 8.230 nan 0.000 0.432 147 T N -0.802 113.555 114.554 -0.328 0.000 2.684 147 T HA -0.267 4.106 4.350 0.038 0.000 0.267 147 T C 1.892 176.534 174.700 -0.096 0.000 1.036 147 T CA 1.448 63.448 62.100 -0.167 0.000 1.148 147 T CB -0.230 68.605 68.868 -0.055 0.000 0.863 147 T HN 0.395 nan 8.240 nan 0.000 0.436 148 Q N -0.343 119.412 119.800 -0.076 0.000 2.124 148 Q HA -0.084 4.279 4.340 0.038 0.000 0.202 148 Q C 2.065 178.072 176.000 0.012 0.000 0.977 148 Q CA 1.381 57.169 55.803 -0.025 0.000 0.850 148 Q CB -0.322 28.404 28.738 -0.019 0.000 0.901 148 Q HN 0.542 nan 8.270 nan 0.000 0.429 149 F N 0.511 120.369 119.950 -0.153 0.000 2.113 149 F HA -0.199 4.360 4.527 0.053 0.000 0.297 149 F C 1.618 177.485 175.800 0.112 0.000 1.103 149 F CA 1.097 59.048 58.000 -0.081 0.000 1.248 149 F CB -0.195 38.712 39.000 -0.155 0.000 0.999 149 F HN -0.048 nan 8.300 nan 0.000 0.475 150 F N 0.736 120.582 119.950 -0.174 0.000 2.126 150 F HA -0.176 4.367 4.527 0.027 0.000 0.299 150 F C 2.393 178.070 175.800 -0.205 0.000 1.096 150 F CA 0.966 58.818 58.000 -0.247 0.000 1.255 150 F CB -1.655 37.308 39.000 -0.062 0.000 0.997 150 F HN 0.032 nan 8.300 nan 0.000 0.479 151 L N -0.429 120.835 121.223 0.069 0.000 2.083 151 L HA -0.206 4.157 4.340 0.038 0.000 0.209 151 L C 2.748 179.611 176.870 -0.011 0.000 1.083 151 L CA 1.303 56.155 54.840 0.019 0.000 0.752 151 L CB -0.577 41.493 42.059 0.017 0.000 0.899 151 L HN 0.085 nan 8.230 nan 0.000 0.433 152 R N 0.706 121.178 120.500 -0.045 0.000 2.080 152 R HA -0.204 4.159 4.340 0.038 0.000 0.236 152 R C 2.006 178.304 176.300 -0.003 0.000 1.137 152 R CA 1.903 57.990 56.100 -0.021 0.000 0.943 152 R CB -0.202 30.067 30.300 -0.052 0.000 0.846 152 R HN 0.430 nan 8.270 nan 0.000 0.431 153 E N 0.027 120.136 120.200 -0.153 0.000 2.204 153 E HA -0.160 4.213 4.350 0.038 0.000 0.194 153 E C 2.065 178.625 176.600 -0.067 0.000 0.989 153 E CA 1.240 57.560 56.400 -0.134 0.000 0.824 153 E CB -0.020 29.503 29.700 -0.294 0.000 0.756 153 E HN 0.493 nan 8.360 nan 0.000 0.477 154 I N 0.630 121.165 120.570 -0.058 0.000 2.296 154 I HA -0.217 3.976 4.170 0.038 0.000 0.242 154 I C 2.359 178.466 176.117 -0.017 0.000 1.087 154 I CA 1.037 62.311 61.300 -0.043 0.000 1.393 154 I CB -0.069 37.904 38.000 -0.045 0.000 1.093 154 I HN 0.003 nan 8.210 nan 0.000 0.421 155 Q N -0.923 118.886 119.800 0.015 0.000 2.297 155 Q HA -0.090 4.273 4.340 0.038 0.000 0.203 155 Q C 1.739 177.786 176.000 0.078 0.000 0.931 155 Q CA 1.037 56.860 55.803 0.034 0.000 0.885 155 Q CB 0.239 29.002 28.738 0.041 0.000 0.991 155 Q HN 0.499 nan 8.270 nan 0.000 0.498 156 Y N -0.170 120.111 120.300 -0.032 0.000 2.351 156 Y HA 0.353 4.925 4.550 0.036 0.000 0.291 156 Y C 0.645 176.534 175.900 -0.018 0.000 1.153 156 Y CA 1.305 59.393 58.100 -0.019 0.000 1.193 156 Y CB 0.852 39.304 38.460 -0.013 0.000 1.187 156 Y HN 0.016 nan 8.280 nan 0.000 0.524 157 G N 0.156 109.010 108.800 0.090 0.000 2.353 157 G HA2 0.167 4.150 3.960 0.038 0.000 0.308 157 G HA3 0.167 4.150 3.960 0.038 0.000 0.308 157 G C -1.994 172.966 174.900 0.101 0.000 1.418 157 G CA -0.678 44.414 45.100 -0.013 0.000 0.966 157 G HN 0.174 nan 8.290 nan 0.000 0.638 158 I N 1.757 122.362 120.570 0.057 0.000 2.342 158 I HA 0.395 4.588 4.170 0.038 0.000 0.291 158 I C 0.975 177.171 176.117 0.132 0.000 1.010 158 I CA 0.061 61.417 61.300 0.094 0.000 1.308 158 I CB 1.147 39.190 38.000 0.072 0.000 1.400 158 I HN 0.953 nan 8.210 nan 0.000 0.488 159 E N 3.496 123.807 120.200 0.184 0.000 3.333 159 E HA -0.315 4.058 4.350 0.038 0.000 0.342 159 E C -0.104 176.603 176.600 0.178 0.000 1.501 159 E CA 1.809 58.320 56.400 0.185 0.000 1.770 159 E CB -0.415 29.383 29.700 0.164 0.000 1.817 159 E HN 0.914 nan 8.360 nan 0.000 0.485 160 D N 0.195 120.675 120.400 0.133 0.000 2.643 160 D HA 0.068 4.731 4.640 0.038 0.000 0.244 160 D C 0.821 177.151 176.300 0.050 0.000 1.257 160 D CA 0.804 54.871 54.000 0.111 0.000 0.831 160 D CB -0.123 40.738 40.800 0.101 0.000 1.043 160 D HN 0.416 nan 8.370 nan 0.000 0.488 161 T N -4.836 109.739 114.554 0.035 0.000 3.037 161 T HA 0.322 4.695 4.350 0.038 0.000 0.251 161 T C 1.825 176.505 174.700 -0.033 0.000 1.079 161 T CA 0.575 62.681 62.100 0.010 0.000 1.067 161 T CB 0.033 68.916 68.868 0.025 0.000 0.948 161 T HN 0.304 nan 8.240 nan 0.000 0.496 162 G N 1.661 110.414 108.800 -0.079 0.000 2.184 162 G HA2 -0.246 3.737 3.960 0.038 0.000 0.264 162 G HA3 -0.246 3.737 3.960 0.038 0.000 0.264 162 G C 0.097 174.942 174.900 -0.092 0.000 0.975 162 G CA 0.243 45.258 45.100 -0.141 0.000 0.642 162 G HN 0.672 nan 8.290 nan 0.000 0.536 163 I N 1.452 121.995 120.570 -0.045 0.000 2.517 163 I HA 0.263 4.456 4.170 0.038 0.000 0.285 163 I C 1.030 177.128 176.117 -0.030 0.000 1.106 163 I CA -0.084 61.199 61.300 -0.029 0.000 1.402 163 I CB 0.522 38.519 38.000 -0.006 0.000 1.399 163 I HN 0.085 nan 8.210 nan 0.000 0.535 164 R N 5.246 125.722 120.500 -0.039 0.000 2.407 164 R HA 0.646 5.008 4.340 0.038 0.000 0.303 164 R C -0.197 176.077 176.300 -0.044 0.000 0.981 164 R CA -0.763 55.312 56.100 -0.042 0.000 0.905 164 R CB 1.507 31.777 30.300 -0.049 0.000 1.099 164 R HN 0.713 nan 8.270 nan 0.000 0.459 165 A N 1.336 124.125 122.820 -0.052 0.000 2.483 165 A HA 0.310 4.653 4.320 0.038 0.000 0.238 165 A C 1.050 178.587 177.584 -0.079 0.000 1.070 165 A CA 0.184 52.181 52.037 -0.067 0.000 0.770 165 A CB 0.270 19.217 19.000 -0.088 0.000 1.008 165 A HN 0.950 nan 8.150 nan 0.000 0.497 166 G N 0.447 109.196 108.800 -0.084 0.000 3.324 166 G HA2 0.460 4.442 3.960 0.038 0.000 0.251 166 G HA3 0.460 4.442 3.960 0.038 0.000 0.251 166 G C 0.008 174.829 174.900 -0.133 0.000 1.072 166 G CA 0.330 45.369 45.100 -0.102 0.000 0.787 166 G HN 0.728 nan 8.290 nan 0.000 0.537 167 I N -0.448 120.043 120.570 -0.132 0.000 2.984 167 I HA 0.517 4.710 4.170 0.038 0.000 0.303 167 I C -1.440 174.581 176.117 -0.160 0.000 1.381 167 I CA -1.161 60.047 61.300 -0.154 0.000 0.988 167 I CB 2.409 40.343 38.000 -0.110 0.000 1.307 167 I HN -0.111 nan 8.210 nan 0.000 0.460 171 A N 0.627 123.385 122.820 -0.103 0.000 2.577 171 A HA 1.007 5.350 4.320 0.038 0.000 0.297 171 A C -0.466 176.960 177.584 -0.263 0.000 1.060 171 A CA 0.049 51.908 52.037 -0.297 0.000 0.697 171 A CB 1.603 19.988 19.000 -1.026 0.000 1.281 171 A HN 2.593 nan 8.150 nan 0.000 0.402 172 T N -1.292 113.279 114.554 0.028 0.000 2.906 172 T HA 0.813 5.186 4.350 0.038 0.000 0.295 172 T C -0.403 174.609 174.700 0.520 0.000 1.075 172 T CA -0.090 62.135 62.100 0.208 0.000 1.005 172 T CB 1.739 70.674 68.868 0.111 0.000 1.136 172 T HN 1.566 nan 8.240 nan 0.000 0.498 173 T N -0.867 113.943 114.554 0.427 0.000 3.226 173 T HA 0.696 5.069 4.350 0.038 0.000 0.378 173 T C 0.753 175.519 174.700 0.111 0.000 1.380 173 T CA -0.080 62.168 62.100 0.247 0.000 1.396 173 T CB -0.022 68.803 68.868 -0.071 0.000 1.044 173 T HN 1.978 nan 8.240 nan 0.000 0.586 174 G N 2.183 111.043 108.800 0.099 0.000 2.587 174 G HA2 -0.159 3.824 3.960 0.038 0.000 0.212 174 G HA3 -0.159 3.824 3.960 0.038 0.000 0.212 174 G C -0.419 174.506 174.900 0.042 0.000 1.327 174 G CA -0.564 44.562 45.100 0.044 0.000 0.898 174 G HN 0.908 nan 8.290 nan 0.000 0.551 175 K N 0.751 121.163 120.400 0.019 0.000 2.511 175 K HA 0.461 4.804 4.320 0.038 0.000 0.280 175 K C 1.000 177.616 176.600 0.025 0.000 1.008 175 K CA 0.427 56.721 56.287 0.012 0.000 1.050 175 K CB 0.068 32.571 32.500 0.004 0.000 0.889 175 K HN 1.669 nan 8.250 nan 0.000 0.484 176 A N 3.960 126.786 122.820 0.011 0.000 2.565 176 A HA 0.043 4.385 4.320 0.038 0.000 0.237 176 A C 0.439 178.041 177.584 0.030 0.000 1.053 176 A CA 0.345 52.391 52.037 0.015 0.000 0.755 176 A CB -0.243 18.740 19.000 -0.028 0.000 0.980 176 A HN 0.889 nan 8.150 nan 0.000 0.506 177 T N 1.017 115.606 114.554 0.059 0.000 2.813 177 T HA 0.336 4.709 4.350 0.038 0.000 0.297 177 T C -1.764 172.976 174.700 0.066 0.000 1.036 177 T CA -0.928 61.217 62.100 0.074 0.000 1.044 177 T CB 0.384 69.324 68.868 0.121 0.000 0.993 177 T HN 0.362 nan 8.240 nan 0.000 0.535 178 P HA -0.046 nan 4.420 nan 0.000 0.216 178 P C 1.217 178.572 177.300 0.092 0.000 1.150 178 P CA 0.690 63.831 63.100 0.069 0.000 0.837 178 P CB -0.137 31.610 31.700 0.078 0.000 0.786 179 F N 0.629 120.591 119.950 0.019 0.000 2.134 179 F HA -0.180 4.374 4.527 0.045 0.000 0.299 179 F C 2.183 178.005 175.800 0.036 0.000 1.097 179 F CA 1.623 59.639 58.000 0.026 0.000 1.264 179 F CB -0.884 38.134 39.000 0.029 0.000 1.001 179 F HN -0.119 nan 8.300 nan 0.000 0.479 180 Q N 0.082 119.846 119.800 -0.059 0.000 2.135 180 Q HA -0.225 4.138 4.340 0.038 0.000 0.204 180 Q C 2.129 178.038 176.000 -0.151 0.000 0.981 180 Q CA 1.976 57.702 55.803 -0.127 0.000 0.856 180 Q CB -0.299 28.435 28.738 -0.007 0.000 0.902 180 Q HN 0.563 nan 8.270 nan 0.000 0.425 181 E N 0.477 120.615 120.200 -0.103 0.000 2.058 181 E HA -0.202 4.171 4.350 0.038 0.000 0.194 181 E C 2.080 178.613 176.600 -0.111 0.000 0.997 181 E CA 0.969 57.313 56.400 -0.093 0.000 0.801 181 E CB -0.160 29.509 29.700 -0.053 0.000 0.746 181 E HN 0.365 nan 8.360 nan 0.000 0.450 182 L N 0.632 121.755 121.223 -0.166 0.000 2.012 182 L HA -0.211 4.152 4.340 0.038 0.000 0.210 182 L C 2.586 179.347 176.870 -0.182 0.000 1.073 182 L CA 0.981 55.712 54.840 -0.182 0.000 0.748 182 L CB -0.678 41.240 42.059 -0.235 0.000 0.891 182 L HN 0.070 nan 8.230 nan 0.000 0.431 183 V N 0.228 119.960 119.914 -0.304 0.000 2.295 183 V HA -0.296 3.847 4.120 0.038 0.000 0.246 183 V C 2.470 178.640 176.094 0.126 0.000 1.049 183 V CA 1.701 63.958 62.300 -0.072 0.000 1.024 183 V CB -0.389 31.367 31.823 -0.111 0.000 0.648 183 V HN 0.340 nan 8.190 nan 0.000 0.447 184 L N -0.587 120.666 121.223 0.050 0.000 2.046 184 L HA -0.227 4.136 4.340 0.038 0.000 0.208 184 L C 2.600 179.614 176.870 0.239 0.000 1.077 184 L CA 1.820 56.754 54.840 0.158 0.000 0.747 184 L CB -0.646 41.346 42.059 -0.111 0.000 0.896 184 L HN 0.301 nan 8.230 nan 0.000 0.432 185 K N 0.099 120.566 120.400 0.111 0.000 2.026 185 K HA -0.150 4.192 4.320 0.038 0.000 0.208 185 K C 2.266 178.950 176.600 0.139 0.000 1.048 185 K CA 1.427 57.785 56.287 0.119 0.000 0.929 185 K CB -0.352 32.175 32.500 0.045 0.000 0.713 185 K HN 0.276 nan 8.250 nan 0.000 0.439 186 A N 1.617 124.512 122.820 0.124 0.000 1.908 186 A HA -0.172 4.170 4.320 0.038 0.000 0.218 186 A C 2.404 180.185 177.584 0.329 0.000 1.181 186 A CA 1.985 54.106 52.037 0.140 0.000 0.627 186 A CB -0.849 18.133 19.000 -0.030 0.000 0.818 186 A HN 0.351 nan 8.150 nan 0.000 0.445 187 A N -0.097 122.973 122.820 0.417 0.000 1.883 187 A HA 0.099 4.442 4.320 0.038 0.000 0.217 187 A C 2.544 180.206 177.584 0.131 0.000 1.186 187 A CA 2.367 54.563 52.037 0.265 0.000 0.624 187 A CB -1.150 17.953 19.000 0.171 0.000 0.822 187 A HN 1.143 nan 8.150 nan 0.000 0.444 188 A N -0.149 122.772 122.820 0.168 0.000 1.883 188 A HA -0.220 4.123 4.320 0.038 0.000 0.217 188 A C 2.258 179.879 177.584 0.062 0.000 1.186 188 A CA 1.791 53.884 52.037 0.093 0.000 0.624 188 A CB -0.515 18.617 19.000 0.221 0.000 0.822 188 A HN 0.582 nan 8.150 nan 0.000 0.444 189 R N -0.609 119.945 120.500 0.089 0.000 2.073 189 R HA -0.055 4.308 4.340 0.038 0.000 0.234 189 R C 2.522 178.852 176.300 0.050 0.000 1.134 189 R CA 1.256 57.392 56.100 0.060 0.000 0.952 189 R CB -0.536 29.797 30.300 0.055 0.000 0.850 189 R HN 0.509 nan 8.270 nan 0.000 0.433 190 A N 0.451 123.324 122.820 0.088 0.000 1.908 190 A HA -0.214 4.129 4.320 0.038 0.000 0.218 190 A C 2.217 179.807 177.584 0.010 0.000 1.181 190 A CA 1.945 54.027 52.037 0.074 0.000 0.627 190 A CB -0.697 18.400 19.000 0.162 0.000 0.818 190 A HN 0.325 nan 8.150 nan 0.000 0.445 191 S N -0.560 115.130 115.700 -0.017 0.000 2.356 191 S HA -0.093 4.400 4.470 0.038 0.000 0.223 191 S C 1.900 176.464 174.600 -0.061 0.000 1.032 191 S CA 1.436 59.592 58.200 -0.073 0.000 1.005 191 S CB -0.466 62.661 63.200 -0.122 0.000 0.867 191 S HN 0.491 nan 8.310 nan 0.000 0.449 192 L N 0.789 121.991 121.223 -0.035 0.000 2.191 192 L HA -0.030 4.333 4.340 0.038 0.000 0.212 192 L C 2.626 179.482 176.870 -0.023 0.000 1.103 192 L CA 1.112 55.935 54.840 -0.027 0.000 0.769 192 L CB -0.430 41.624 42.059 -0.008 0.000 0.908 192 L HN 0.425 nan 8.230 nan 0.000 0.438 193 A N -1.098 121.712 122.820 -0.016 0.000 2.132 193 A HA -0.043 4.300 4.320 0.038 0.000 0.213 193 A C 2.034 179.604 177.584 -0.024 0.000 1.154 193 A CA 1.405 53.434 52.037 -0.014 0.000 0.753 193 A CB -0.315 18.683 19.000 -0.003 0.000 0.826 193 A HN 0.469 nan 8.150 nan 0.000 0.469 194 T N -6.923 107.608 114.554 -0.037 0.000 2.992 194 T HA 0.411 4.784 4.350 0.038 0.000 0.255 194 T C 1.471 176.130 174.700 -0.067 0.000 0.938 194 T CA 1.073 63.145 62.100 -0.047 0.000 0.895 194 T CB 0.157 68.996 68.868 -0.049 0.000 1.221 194 T HN 1.580 nan 8.240 nan 0.000 0.512 195 G N 1.467 110.219 108.800 -0.079 0.000 2.189 195 G HA2 -0.253 3.730 3.960 0.038 0.000 0.267 195 G HA3 -0.253 3.730 3.960 0.038 0.000 0.267 195 G C 0.140 174.952 174.900 -0.148 0.000 0.975 195 G CA 0.154 45.192 45.100 -0.104 0.000 0.644 195 G HN 0.797 nan 8.290 nan 0.000 0.537 196 V N 3.534 123.360 119.914 -0.147 0.000 2.572 196 V HA 0.367 4.510 4.120 0.038 0.000 0.291 196 V C -0.695 175.249 176.094 -0.250 0.000 1.039 196 V CA -0.717 61.468 62.300 -0.192 0.000 1.055 196 V CB 1.222 32.955 31.823 -0.149 0.000 0.969 196 V HN 0.296 nan 8.190 nan 0.000 0.482 197 P HA 0.306 nan 4.420 nan 0.000 0.276 197 P C -0.935 176.184 177.300 -0.302 0.000 1.261 197 P CA -0.267 62.550 63.100 -0.473 0.000 0.800 197 P CB 1.297 32.322 31.700 -1.124 0.000 1.066 198 V N 0.150 119.943 119.914 -0.202 0.000 2.581 198 V HA 0.554 4.697 4.120 0.038 0.000 0.303 198 V C 0.504 176.639 176.094 0.069 0.000 1.041 198 V CA -0.192 62.031 62.300 -0.129 0.000 0.907 198 V CB 1.546 33.180 31.823 -0.316 0.000 0.994 198 V HN 0.682 nan 8.190 nan 0.000 0.442 199 T N 2.388 116.988 114.554 0.077 0.000 2.900 199 T HA 0.707 5.080 4.350 0.038 0.000 0.295 199 T C -0.527 174.232 174.700 0.098 0.000 1.044 199 T CA -0.163 62.015 62.100 0.130 0.000 0.995 199 T CB 1.666 70.615 68.868 0.136 0.000 1.072 199 T HN 1.051 nan 8.240 nan 0.000 0.473 200 T N 0.997 115.611 114.554 0.099 0.000 2.893 200 T HA 0.539 4.912 4.350 0.038 0.000 0.291 200 T C -0.670 174.060 174.700 0.051 0.000 1.028 200 T CA -0.735 61.436 62.100 0.119 0.000 0.995 200 T CB 1.200 70.172 68.868 0.173 0.000 1.051 200 T HN 0.774 nan 8.240 nan 0.000 0.470 201 H N 1.497 120.573 119.070 0.011 0.000 2.548 201 H HA 0.587 5.170 4.556 0.044 0.000 0.331 201 H C 0.148 175.549 175.328 0.122 0.000 1.093 201 H CA 0.024 56.093 56.048 0.035 0.000 1.367 201 H CB 0.853 30.777 29.762 0.270 0.000 1.455 201 H HN 1.001 nan 8.280 nan 0.000 0.519 202 T N 1.780 116.314 114.554 -0.035 0.000 2.906 202 T HA 0.606 4.979 4.350 0.038 0.000 0.295 202 T C -0.379 174.381 174.700 0.100 0.000 1.061 202 T CA -0.844 61.334 62.100 0.131 0.000 1.000 202 T CB 1.534 70.448 68.868 0.075 0.000 1.103 202 T HN 0.741 nan 8.240 nan 0.000 0.486 203 A N 1.362 124.288 122.820 0.177 0.000 2.807 203 A HA 0.669 5.011 4.320 0.038 0.000 0.307 203 A C 1.637 179.236 177.584 0.024 0.000 1.532 203 A CA -0.169 51.927 52.037 0.099 0.000 1.215 203 A CB -0.984 18.070 19.000 0.091 0.000 1.127 203 A HN 1.295 nan 8.150 nan 0.000 0.543 204 A N 2.008 124.840 122.820 0.020 0.000 1.933 204 A HA -0.110 4.233 4.320 0.038 0.000 0.218 204 A C 2.450 179.948 177.584 -0.144 0.000 1.175 204 A CA 2.120 54.153 52.037 -0.007 0.000 0.628 204 A CB -0.750 18.294 19.000 0.075 0.000 0.814 204 A HN 1.428 nan 8.150 nan 0.000 0.444 205 S N -0.463 115.186 115.700 -0.086 0.000 2.442 205 S HA -0.203 4.290 4.470 0.038 0.000 0.236 205 S C 1.587 176.089 174.600 -0.164 0.000 1.007 205 S CA 1.377 59.509 58.200 -0.113 0.000 0.965 205 S CB -0.435 62.733 63.200 -0.053 0.000 0.773 205 S HN 0.714 nan 8.310 nan 0.000 0.504 206 Q N 0.419 120.133 119.800 -0.144 0.000 2.360 206 Q HA 0.281 4.644 4.340 0.038 0.000 0.202 206 Q C -0.227 175.642 176.000 -0.218 0.000 0.915 206 Q CA -0.224 55.496 55.803 -0.138 0.000 0.943 206 Q CB 0.054 28.752 28.738 -0.066 0.000 1.064 206 Q HN 0.508 nan 8.270 nan 0.000 0.511 207 R N 0.479 120.733 120.500 -0.409 0.000 3.531 207 R HA -0.184 4.178 4.340 0.038 0.000 0.280 207 R C -0.328 175.886 176.300 -0.142 0.000 1.130 207 R CA 0.452 56.162 56.100 -0.650 0.000 0.757 207 R CB -1.729 28.200 30.300 -0.618 0.000 1.218 207 R HN 0.286 nan 8.270 nan 0.000 0.454 208 D N 0.021 120.393 120.400 -0.048 0.000 2.203 208 D HA -0.138 4.525 4.640 0.038 0.000 0.199 208 D C 2.038 178.368 176.300 0.049 0.000 0.997 208 D CA 1.809 55.823 54.000 0.022 0.000 0.863 208 D CB -0.316 40.521 40.800 0.062 0.000 0.928 208 D HN 0.627 nan 8.370 nan 0.000 0.458 209 G N 0.565 109.461 108.800 0.159 0.000 2.475 209 G HA2 -0.299 3.684 3.960 0.038 0.000 0.220 209 G HA3 -0.299 3.684 3.960 0.038 0.000 0.220 209 G C 1.498 176.385 174.900 -0.023 0.000 1.125 209 G CA 0.735 45.878 45.100 0.073 0.000 0.755 209 G HN 0.328 nan 8.290 nan 0.000 0.565 210 E N -0.364 119.897 120.200 0.101 0.000 2.047 210 E HA -0.152 4.221 4.350 0.038 0.000 0.191 210 E C 2.447 179.025 176.600 -0.037 0.000 0.987 210 E CA 0.955 57.370 56.400 0.026 0.000 0.799 210 E CB -0.199 29.553 29.700 0.088 0.000 0.752 210 E HN 0.553 nan 8.360 nan 0.000 0.449 211 Q N 0.817 120.592 119.800 -0.041 0.000 2.124 211 Q HA -0.236 4.127 4.340 0.038 0.000 0.202 211 Q C 2.112 178.012 176.000 -0.167 0.000 0.977 211 Q CA 1.367 57.123 55.803 -0.079 0.000 0.850 211 Q CB 0.112 28.810 28.738 -0.066 0.000 0.901 211 Q HN 0.337 nan 8.270 nan 0.000 0.429 212 Q N -0.237 119.432 119.800 -0.217 0.000 2.050 212 Q HA -0.166 4.197 4.340 0.038 0.000 0.202 212 Q C 2.135 177.831 176.000 -0.506 0.000 0.980 212 Q CA 1.418 56.938 55.803 -0.471 0.000 0.840 212 Q CB -0.239 28.296 28.738 -0.338 0.000 0.898 212 Q HN 0.461 nan 8.270 nan 0.000 0.424 213 A N 1.349 124.036 122.820 -0.221 0.000 1.892 213 A HA -0.221 4.122 4.320 0.038 0.000 0.218 213 A C 2.343 179.976 177.584 0.082 0.000 1.188 213 A CA 1.879 53.897 52.037 -0.033 0.000 0.631 213 A CB -0.999 17.847 19.000 -0.256 0.000 0.822 213 A HN 0.426 nan 8.150 nan 0.000 0.447 214 A N -0.215 122.597 122.820 -0.013 0.000 1.883 214 A HA -0.119 4.223 4.320 0.038 0.000 0.217 214 A C 2.153 179.739 177.584 0.003 0.000 1.186 214 A CA 1.671 53.716 52.037 0.013 0.000 0.624 214 A CB -0.634 18.359 19.000 -0.012 0.000 0.822 214 A HN 0.522 nan 8.150 nan 0.000 0.444 215 I N -1.708 118.805 120.570 -0.095 0.000 2.252 215 I HA -0.207 3.986 4.170 0.038 0.000 0.245 215 I C 2.231 178.362 176.117 0.024 0.000 1.102 215 I CA 1.055 62.296 61.300 -0.099 0.000 1.385 215 I CB -0.400 37.464 38.000 -0.228 0.000 1.064 215 I HN 0.252 nan 8.210 nan 0.000 0.414 216 F N 1.461 121.451 119.950 0.066 0.000 2.095 216 F HA -0.212 4.336 4.527 0.035 0.000 0.298 216 F C 2.559 178.411 175.800 0.086 0.000 1.104 216 F CA 1.371 59.425 58.000 0.090 0.000 1.232 216 F CB -1.049 38.040 39.000 0.149 0.000 0.987 216 F HN 0.120 nan 8.300 nan 0.000 0.475 217 E N -0.254 120.123 120.200 0.296 0.000 2.150 217 E HA -0.160 4.213 4.350 0.038 0.000 0.193 217 E C 2.278 178.949 176.600 0.118 0.000 0.985 217 E CA 1.348 57.858 56.400 0.184 0.000 0.814 217 E CB -0.302 29.500 29.700 0.170 0.000 0.752 217 E HN 0.388 nan 8.360 nan 0.000 0.466 218 S N 0.961 116.722 115.700 0.102 0.000 2.442 218 S HA -0.142 4.350 4.470 0.038 0.000 0.236 218 S C 1.589 176.231 174.600 0.071 0.000 1.007 218 S CA 0.864 59.105 58.200 0.068 0.000 0.965 218 S CB -0.020 63.208 63.200 0.046 0.000 0.773 218 S HN 0.135 nan 8.310 nan 0.000 0.504 219 E N 0.628 120.889 120.200 0.102 0.000 2.479 219 E HA 0.212 4.585 4.350 0.038 0.000 0.193 219 E C 1.361 178.006 176.600 0.075 0.000 1.049 219 E CA 0.546 57.002 56.400 0.092 0.000 0.870 219 E CB 0.061 29.837 29.700 0.128 0.000 0.944 219 E HN 0.724 nan 8.360 nan 0.000 0.492 220 G N 1.948 110.793 108.800 0.076 0.000 2.136 220 G HA2 -0.276 3.706 3.960 0.038 0.000 0.242 220 G HA3 -0.276 3.706 3.960 0.038 0.000 0.242 220 G C 0.048 174.971 174.900 0.039 0.000 0.989 220 G CA 0.343 45.474 45.100 0.050 0.000 0.682 220 G HN 0.241 nan 8.290 nan 0.000 0.522 221 L N 1.850 123.110 121.223 0.062 0.000 2.410 221 L HA 0.665 5.028 4.340 0.038 0.000 0.273 221 L C 0.980 177.842 176.870 -0.012 0.000 1.152 221 L CA 0.339 55.187 54.840 0.014 0.000 0.855 221 L CB 1.224 43.287 42.059 0.006 0.000 1.129 221 L HN 0.345 nan 8.230 nan 0.000 0.463 222 S N 6.054 121.718 115.700 -0.060 0.000 2.533 222 S HA 0.249 4.742 4.470 0.038 0.000 0.282 222 S C -1.571 172.923 174.600 -0.178 0.000 1.304 222 S CA -0.879 57.260 58.200 -0.101 0.000 1.063 222 S CB 0.720 63.865 63.200 -0.092 0.000 0.881 222 S HN 0.635 nan 8.310 nan 0.000 0.493 223 P HA -0.096 nan 4.420 nan 0.000 0.219 223 P C 1.489 178.552 177.300 -0.395 0.000 1.146 223 P CA 1.121 63.765 63.100 -0.759 0.000 0.808 223 P CB -0.090 30.832 31.700 -1.296 0.000 0.779 224 S N -1.143 114.426 115.700 -0.218 0.000 2.537 224 S HA -0.093 4.400 4.470 0.038 0.000 0.240 224 S C 1.445 176.053 174.600 0.012 0.000 0.981 224 S CA 0.705 58.862 58.200 -0.073 0.000 0.948 224 S CB -0.694 62.471 63.200 -0.060 0.000 0.759 224 S HN 0.030 nan 8.310 nan 0.000 0.531 225 R N 0.714 121.187 120.500 -0.045 0.000 2.468 225 R HA 0.462 4.824 4.340 0.038 0.000 0.280 225 R C -0.697 175.615 176.300 0.019 0.000 0.963 225 R CA -0.114 55.943 56.100 -0.070 0.000 1.083 225 R CB -0.051 30.156 30.300 -0.155 0.000 1.200 225 R HN 0.367 nan 8.270 nan 0.000 0.541 226 V N 0.658 120.686 119.914 0.190 0.000 2.577 226 V HA 0.249 4.392 4.120 0.038 0.000 0.303 226 V C -0.571 175.709 176.094 0.310 0.000 1.042 226 V CA -1.300 61.130 62.300 0.216 0.000 0.872 226 V CB 2.597 34.529 31.823 0.182 0.000 0.998 226 V HN 0.197 nan 8.190 nan 0.000 0.423 227 C N 7.148 126.579 119.300 0.219 0.000 2.281 227 C HA 0.595 5.077 4.460 0.038 0.000 0.325 227 C C -0.044 174.963 174.990 0.028 0.000 1.282 227 C CA -0.658 58.330 59.018 -0.051 0.000 1.640 227 C CB -0.431 27.105 27.740 -0.341 0.000 2.288 227 C HN 0.693 nan 8.230 nan 0.000 0.507 228 I N 6.962 127.530 120.570 -0.003 0.000 2.294 228 I HA 0.283 4.476 4.170 0.038 0.000 0.295 228 I C 1.202 177.272 176.117 -0.079 0.000 1.098 228 I CA 0.493 61.775 61.300 -0.029 0.000 1.277 228 I CB -0.220 37.720 38.000 -0.100 0.000 1.434 228 I HN 0.896 nan 8.210 nan 0.000 0.498 229 G N 4.474 113.210 108.800 -0.107 0.000 2.547 229 G HA2 0.306 4.288 3.960 0.038 0.000 0.291 229 G HA3 0.306 4.288 3.960 0.038 0.000 0.291 229 G C 0.326 175.042 174.900 -0.307 0.000 1.211 229 G CA -0.222 44.734 45.100 -0.240 0.000 0.950 229 G HN 0.761 nan 8.290 nan 0.000 0.504 230 H N -0.997 117.858 119.070 -0.358 0.000 2.884 230 H HA -0.161 4.416 4.556 0.035 0.000 0.289 230 H C 1.992 177.191 175.328 -0.216 0.000 1.142 230 H CA 0.541 56.286 56.048 -0.506 0.000 1.158 230 H CB -1.753 27.637 29.762 -0.619 0.000 1.325 230 H HN 0.332 nan 8.280 nan 0.000 0.366 231 S N 0.154 115.831 115.700 -0.038 0.000 2.474 231 S HA -0.096 4.397 4.470 0.038 0.000 0.235 231 S C 1.686 176.316 174.600 0.050 0.000 0.997 231 S CA 0.947 59.165 58.200 0.029 0.000 0.949 231 S CB 0.046 63.237 63.200 -0.015 0.000 0.766 231 S HN 0.700 nan 8.310 nan 0.000 0.517 232 D N 0.736 121.156 120.400 0.033 0.000 2.363 232 D HA -0.063 4.599 4.640 0.038 0.000 0.226 232 D C 0.377 176.729 176.300 0.087 0.000 1.020 232 D CA 0.361 54.401 54.000 0.066 0.000 0.892 232 D CB -0.248 40.600 40.800 0.079 0.000 0.900 232 D HN 0.163 nan 8.370 nan 0.000 0.531 233 D N 0.196 120.650 120.400 0.089 0.000 2.348 233 D HA -0.033 4.630 4.640 0.038 0.000 0.216 233 D C 0.604 176.941 176.300 0.062 0.000 0.970 233 D CA 0.737 54.792 54.000 0.092 0.000 0.889 233 D CB 0.225 41.083 40.800 0.097 0.000 0.912 233 D HN 0.193 nan 8.370 nan 0.000 0.524 234 T N -0.734 113.862 114.554 0.070 0.000 2.940 234 T HA 0.185 4.558 4.350 0.038 0.000 0.288 234 T C 0.035 174.774 174.700 0.065 0.000 1.033 234 T CA -0.784 61.349 62.100 0.056 0.000 1.033 234 T CB 1.454 70.359 68.868 0.061 0.000 1.079 234 T HN -0.267 nan 8.240 nan 0.000 0.496 235 D N 1.177 121.605 120.400 0.047 0.000 2.379 235 D HA 0.082 4.745 4.640 0.038 0.000 0.208 235 D C 0.000 176.336 176.300 0.059 0.000 1.065 235 D CA 0.030 54.059 54.000 0.049 0.000 0.848 235 D CB 0.284 41.103 40.800 0.032 0.000 0.949 235 D HN 0.524 nan 8.370 nan 0.000 0.509 236 D N 1.468 121.912 120.400 0.073 0.000 2.489 236 D HA 0.018 4.681 4.640 0.038 0.000 0.237 236 D C 1.467 177.848 176.300 0.135 0.000 1.212 236 D CA -0.049 54.008 54.000 0.094 0.000 1.058 236 D CB 0.088 40.934 40.800 0.076 0.000 1.098 236 D HN 0.112 nan 8.370 nan 0.000 0.509 237 L N 1.909 123.181 121.223 0.082 0.000 2.191 237 L HA -0.156 4.207 4.340 0.038 0.000 0.212 237 L C 2.383 179.275 176.870 0.037 0.000 1.103 237 L CA 0.603 55.476 54.840 0.054 0.000 0.769 237 L CB -0.253 41.836 42.059 0.049 0.000 0.908 237 L HN 0.289 nan 8.230 nan 0.000 0.438 238 S N -0.559 115.178 115.700 0.061 0.000 2.356 238 S HA -0.282 4.211 4.470 0.038 0.000 0.223 238 S C 2.060 176.696 174.600 0.059 0.000 1.032 238 S CA 1.558 59.790 58.200 0.053 0.000 1.005 238 S CB -0.338 62.899 63.200 0.063 0.000 0.867 238 S HN 0.544 nan 8.310 nan 0.000 0.449 239 Y N 1.856 122.137 120.300 -0.032 0.000 2.145 239 Y HA -0.039 4.533 4.550 0.037 0.000 0.286 239 Y C 1.883 177.742 175.900 -0.068 0.000 1.145 239 Y CA 1.770 59.844 58.100 -0.043 0.000 1.148 239 Y CB -0.572 37.867 38.460 -0.036 0.000 0.981 239 Y HN 0.259 nan 8.280 nan 0.000 0.507 240 L N 0.014 121.084 121.223 -0.255 0.000 2.017 240 L HA -0.201 4.162 4.340 0.038 0.000 0.208 240 L C 2.670 179.321 176.870 -0.366 0.000 1.073 240 L CA 2.056 56.671 54.840 -0.375 0.000 0.745 240 L CB -1.177 40.784 42.059 -0.163 0.000 0.894 240 L HN 0.430 nan 8.230 nan 0.000 0.432 241 T N -2.741 111.630 114.554 -0.305 0.000 2.904 241 T HA -0.045 4.328 4.350 0.038 0.000 0.267 241 T C 1.916 176.379 174.700 -0.394 0.000 1.059 241 T CA 0.809 62.605 62.100 -0.508 0.000 1.137 241 T CB -0.262 68.438 68.868 -0.280 0.000 0.879 241 T HN 0.296 nan 8.240 nan 0.000 0.467 242 A N 1.698 124.394 122.820 -0.208 0.000 1.898 242 A HA 0.204 4.547 4.320 0.038 0.000 0.216 242 A C 2.419 179.935 177.584 -0.113 0.000 1.181 242 A CA 1.129 53.098 52.037 -0.113 0.000 0.620 242 A CB -0.854 18.120 19.000 -0.044 0.000 0.819 242 A HN 0.528 nan 8.150 nan 0.000 0.442 243 L N -0.795 120.309 121.223 -0.198 0.000 2.046 243 L HA -0.191 4.172 4.340 0.038 0.000 0.208 243 L C 3.108 179.970 176.870 -0.012 0.000 1.077 243 L CA 1.094 55.874 54.840 -0.101 0.000 0.747 243 L CB -0.568 41.303 42.059 -0.312 0.000 0.896 243 L HN 0.438 nan 8.230 nan 0.000 0.432 244 A N 0.039 122.725 122.820 -0.224 0.000 1.902 244 A HA -0.155 4.188 4.320 0.038 0.000 0.217 244 A C 2.508 180.040 177.584 -0.088 0.000 1.181 244 A CA 1.649 53.551 52.037 -0.225 0.000 0.623 244 A CB -0.673 18.014 19.000 -0.521 0.000 0.818 244 A HN 0.401 nan 8.150 nan 0.000 0.443 245 A N -0.239 122.513 122.820 -0.115 0.000 2.019 245 A HA -0.134 4.209 4.320 0.038 0.000 0.219 245 A C 2.125 179.758 177.584 0.081 0.000 1.164 245 A CA 1.415 53.531 52.037 0.133 0.000 0.644 245 A CB -0.398 18.694 19.000 0.153 0.000 0.805 245 A HN 0.549 nan 8.150 nan 0.000 0.449 246 R N -1.559 118.977 120.500 0.060 0.000 2.307 246 R HA 0.169 4.532 4.340 0.038 0.000 0.199 246 R C 1.314 177.569 176.300 -0.074 0.000 1.000 246 R CA 0.604 56.733 56.100 0.048 0.000 1.023 246 R CB -0.067 30.330 30.300 0.162 0.000 0.908 246 R HN 0.687 nan 8.270 nan 0.000 0.473 247 G N -0.888 107.875 108.800 -0.062 0.000 2.184 247 G HA2 -0.263 3.720 3.960 0.038 0.000 0.206 247 G HA3 -0.263 3.720 3.960 0.038 0.000 0.206 247 G C -0.246 174.527 174.900 -0.211 0.000 0.995 247 G CA -0.610 44.408 45.100 -0.136 0.000 0.651 247 G HN 0.193 nan 8.290 nan 0.000 0.511 248 Y N 0.152 120.439 120.300 -0.022 0.000 2.480 248 Y HA 0.535 5.107 4.550 0.038 0.000 0.338 248 Y C 1.286 177.143 175.900 -0.071 0.000 1.220 248 Y CA -0.273 57.806 58.100 -0.035 0.000 1.430 248 Y CB 0.476 38.905 38.460 -0.051 0.000 1.311 248 Y HN 0.150 nan 8.280 nan 0.000 0.575 249 L N 3.991 125.246 121.223 0.055 0.000 2.371 249 L HA 0.222 4.585 4.340 0.038 0.000 0.272 249 L C -0.566 176.244 176.870 -0.100 0.000 1.124 249 L CA -0.029 54.749 54.840 -0.103 0.000 0.816 249 L CB 0.371 42.215 42.059 -0.358 0.000 1.129 249 L HN 0.382 nan 8.230 nan 0.000 0.448 250 I N 2.538 123.036 120.570 -0.120 0.000 2.328 250 I HA 0.271 4.464 4.170 0.038 0.000 0.287 250 I C 0.731 176.773 176.117 -0.125 0.000 1.012 250 I CA -0.385 60.845 61.300 -0.116 0.000 1.195 250 I CB 0.987 38.919 38.000 -0.113 0.000 1.350 250 I HN 0.618 nan 8.210 nan 0.000 0.464 251 G N 7.534 116.256 108.800 -0.130 0.000 2.530 251 G HA2 0.420 4.403 3.960 0.038 0.000 0.313 251 G HA3 0.420 4.403 3.960 0.038 0.000 0.313 251 G C 0.120 174.962 174.900 -0.096 0.000 0.971 251 G CA -0.405 44.618 45.100 -0.128 0.000 1.237 251 G HN 0.568 nan 8.290 nan 0.000 0.446 252 L N 3.269 124.458 121.223 -0.057 0.000 2.422 252 L HA 0.218 4.581 4.340 0.038 0.000 0.256 252 L C 0.268 177.138 176.870 -0.000 0.000 1.202 252 L CA -0.449 54.384 54.840 -0.012 0.000 1.119 252 L CB 0.364 42.437 42.059 0.024 0.000 1.383 252 L HN 0.647 nan 8.230 nan 0.000 0.411 253 D N -2.680 117.687 120.400 -0.056 0.000 2.469 253 D HA -0.029 4.634 4.640 0.038 0.000 0.215 253 D C 0.994 177.260 176.300 -0.056 0.000 1.154 253 D CA 0.009 53.969 54.000 -0.066 0.000 0.832 253 D CB 0.060 40.752 40.800 -0.181 0.000 1.008 253 D HN 0.391 nan 8.370 nan 0.000 0.506 254 H N 0.275 119.270 119.070 -0.125 0.000 2.486 254 H HA 0.241 4.819 4.556 0.036 0.000 0.284 254 H C 1.161 176.449 175.328 -0.066 0.000 1.103 254 H CA -0.427 55.436 56.048 -0.309 0.000 1.089 254 H CB 0.689 30.249 29.762 -0.337 0.000 1.603 254 H HN -0.013 nan 8.280 nan 0.000 0.557 255 I N 1.860 122.532 120.570 0.170 0.000 2.163 255 I HA -0.153 4.039 4.170 0.038 0.000 0.243 255 I C -0.694 175.507 176.117 0.140 0.000 1.085 255 I CA 1.133 62.566 61.300 0.222 0.000 1.347 255 I CB -1.975 36.217 38.000 0.320 0.000 1.044 255 I HN 0.286 nan 8.210 nan 0.000 0.408 256 P HA -0.068 nan 4.420 nan 0.000 0.249 256 P C 0.236 177.498 177.300 -0.062 0.000 1.229 256 P CA 0.584 63.322 63.100 -0.604 0.000 0.788 256 P CB -0.509 30.377 31.700 -1.358 0.000 1.072 257 H N 0.625 119.663 119.070 -0.055 0.000 3.015 257 H HA 0.349 4.927 4.556 0.036 0.000 0.268 257 H C 0.115 175.415 175.328 -0.047 0.000 1.113 257 H CA 0.157 56.166 56.048 -0.065 0.000 1.479 257 H CB 0.450 30.045 29.762 -0.277 0.000 1.493 257 H HN 0.058 nan 8.280 nan 0.000 0.486 258 S N 2.201 117.931 115.700 0.049 0.000 2.560 258 S HA 0.384 4.877 4.470 0.038 0.000 0.283 258 S C -0.170 174.448 174.600 0.029 0.000 1.141 258 S CA -0.301 57.928 58.200 0.049 0.000 0.902 258 S CB 1.124 64.379 63.200 0.091 0.000 1.104 258 S HN 0.665 nan 8.310 nan 0.000 0.454 259 A N 4.528 127.360 122.820 0.020 0.000 2.379 259 A HA 0.448 4.791 4.320 0.038 0.000 0.236 259 A C 0.509 178.107 177.584 0.024 0.000 1.272 259 A CA -0.308 51.740 52.037 0.017 0.000 0.886 259 A CB -0.581 18.424 19.000 0.009 0.000 0.962 259 A HN 0.812 nan 8.150 nan 0.000 0.504 260 I N 0.461 121.051 120.570 0.033 0.000 2.828 260 I HA 0.143 4.336 4.170 0.038 0.000 0.292 260 I C 1.550 177.690 176.117 0.038 0.000 1.206 260 I CA 1.685 63.005 61.300 0.033 0.000 1.420 260 I CB 0.240 38.261 38.000 0.036 0.000 1.368 260 I HN 0.496 nan 8.210 nan 0.000 0.556 261 G N 5.457 114.274 108.800 0.028 0.000 2.194 261 G HA2 -0.250 3.733 3.960 0.038 0.000 0.236 261 G HA3 -0.250 3.733 3.960 0.038 0.000 0.236 261 G C 0.361 175.274 174.900 0.022 0.000 0.987 261 G CA 0.196 45.313 45.100 0.028 0.000 0.635 261 G HN 0.742 nan 8.290 nan 0.000 0.520 262 L N -3.450 117.784 121.223 0.019 0.000 3.313 262 L HA 0.712 5.075 4.340 0.038 0.000 0.339 262 L C 0.987 177.862 176.870 0.009 0.000 1.309 262 L CA -0.242 54.606 54.840 0.013 0.000 0.867 262 L CB 0.342 42.408 42.059 0.013 0.000 1.316 262 L HN -0.065 nan 8.230 nan 0.000 0.604 263 E N 0.577 120.782 120.200 0.009 0.000 2.209 263 E HA -0.151 4.222 4.350 0.038 0.000 0.196 263 E C 0.823 177.426 176.600 0.003 0.000 0.993 263 E CA 1.487 57.892 56.400 0.007 0.000 0.819 263 E CB 0.001 29.705 29.700 0.006 0.000 0.745 263 E HN 0.543 nan 8.360 nan 0.000 0.477 264 D N 0.070 120.471 120.400 0.002 0.000 2.340 264 D HA -0.040 4.622 4.640 0.038 0.000 0.220 264 D C 0.073 176.370 176.300 -0.006 0.000 1.039 264 D CA 0.142 54.140 54.000 -0.002 0.000 0.866 264 D CB -0.190 40.608 40.800 -0.003 0.000 0.913 264 D HN 0.022 nan 8.370 nan 0.000 0.523 265 N N 1.264 119.961 118.700 -0.004 0.000 2.448 265 N HA 0.122 4.885 4.740 0.038 0.000 0.250 265 N C 0.869 176.377 175.510 -0.004 0.000 1.136 265 N CA -0.126 52.919 53.050 -0.008 0.000 0.953 265 N CB 1.107 39.591 38.487 -0.005 0.000 1.251 265 N HN -0.107 nan 8.380 nan 0.000 0.502 266 A N 3.048 125.862 122.820 -0.011 0.000 1.902 266 A HA -0.171 4.172 4.320 0.038 0.000 0.217 266 A C 2.181 179.772 177.584 0.013 0.000 1.181 266 A CA 2.004 54.039 52.037 -0.004 0.000 0.623 266 A CB -0.689 18.301 19.000 -0.016 0.000 0.818 266 A HN 0.754 nan 8.150 nan 0.000 0.443 267 S N 0.209 115.905 115.700 -0.005 0.000 2.368 267 S HA 0.044 4.537 4.470 0.038 0.000 0.224 267 S C 2.113 176.816 174.600 0.172 0.000 1.029 267 S CA 1.326 59.545 58.200 0.032 0.000 0.988 267 S CB -0.706 62.392 63.200 -0.170 0.000 0.838 267 S HN 0.876 nan 8.310 nan 0.000 0.462 268 A N 1.323 124.194 122.820 0.086 0.000 1.897 268 A HA 0.061 4.404 4.320 0.038 0.000 0.215 268 A C 2.425 180.031 177.584 0.037 0.000 1.181 268 A CA 1.664 53.742 52.037 0.068 0.000 0.620 268 A CB -1.292 17.722 19.000 0.023 0.000 0.821 268 A HN 0.546 nan 8.150 nan 0.000 0.443 269 S N -0.452 115.266 115.700 0.030 0.000 2.368 269 S HA -0.035 4.458 4.470 0.038 0.000 0.225 269 S C 2.183 176.794 174.600 0.018 0.000 1.030 269 S CA 1.439 59.649 58.200 0.017 0.000 0.999 269 S CB -0.422 62.786 63.200 0.012 0.000 0.844 269 S HN 0.772 nan 8.310 nan 0.000 0.459 270 A N 0.865 123.709 122.820 0.041 0.000 1.933 270 A HA -0.013 4.330 4.320 0.038 0.000 0.218 270 A C 2.103 179.692 177.584 0.007 0.000 1.175 270 A CA 1.597 53.658 52.037 0.039 0.000 0.628 270 A CB -0.649 18.399 19.000 0.081 0.000 0.814 270 A HN 0.548 nan 8.150 nan 0.000 0.444 271 L N -0.959 120.257 121.223 -0.011 0.000 2.102 271 L HA 0.133 4.495 4.340 0.038 0.000 0.202 271 L C 2.024 178.840 176.870 -0.090 0.000 1.076 271 L CA 1.576 56.341 54.840 -0.124 0.000 0.761 271 L CB -0.237 41.654 42.059 -0.280 0.000 0.921 271 L HN 0.340 nan 8.230 nan 0.000 0.444 272 L N -0.854 120.329 121.223 -0.066 0.000 2.463 272 L HA 0.387 4.750 4.340 0.038 0.000 0.219 272 L C 1.126 177.973 176.870 -0.038 0.000 1.088 272 L CA 0.228 55.027 54.840 -0.068 0.000 0.849 272 L CB -0.687 41.328 42.059 -0.074 0.000 1.012 272 L HN 0.450 nan 8.230 nan 0.000 0.468 273 G N 1.555 110.342 108.800 -0.022 0.000 2.829 273 G HA2 -0.265 3.718 3.960 0.038 0.000 0.628 273 G HA3 -0.265 3.718 3.960 0.038 0.000 0.628 273 G C -0.144 174.760 174.900 0.006 0.000 1.412 273 G CA -0.054 45.043 45.100 -0.005 0.000 0.864 273 G HN 0.245 nan 8.290 nan 0.000 0.544 274 I N -2.500 118.075 120.570 0.009 0.000 3.936 274 I HA 0.495 4.688 4.170 0.038 0.000 0.330 274 I C 0.876 177.000 176.117 0.011 0.000 1.509 274 I CA -1.102 60.205 61.300 0.011 0.000 1.126 274 I CB 0.231 38.236 38.000 0.008 0.000 1.115 274 I HN 0.451 nan 8.210 nan 0.000 0.424 275 R N 1.908 122.418 120.500 0.017 0.000 2.438 275 R HA 0.479 4.842 4.340 0.038 0.000 0.287 275 R C 0.705 177.016 176.300 0.019 0.000 1.077 275 R CA 0.067 56.176 56.100 0.015 0.000 1.034 275 R CB 0.838 31.152 30.300 0.024 0.000 0.993 275 R HN 0.559 nan 8.270 nan 0.000 0.459 276 S N 3.267 118.956 115.700 -0.017 0.000 2.600 276 S HA 0.016 4.509 4.470 0.038 0.000 0.265 276 S C 1.413 176.007 174.600 -0.011 0.000 1.325 276 S CA -0.840 57.331 58.200 -0.048 0.000 1.002 276 S CB 0.497 63.594 63.200 -0.171 0.000 0.921 276 S HN 0.909 nan 8.310 nan 0.000 0.554 277 W N 1.219 122.509 121.300 -0.016 0.000 2.363 277 W HA -0.148 4.534 4.660 0.038 0.000 0.296 277 W C 1.171 177.639 176.519 -0.084 0.000 1.212 277 W CA 1.057 58.400 57.345 -0.004 0.000 1.260 277 W CB -1.115 28.388 29.460 0.071 0.000 1.131 277 W HN 0.651 nan 8.180 nan 0.000 0.530 278 Q N 1.278 120.494 119.800 -0.974 0.000 2.096 278 Q HA -0.136 4.227 4.340 0.038 0.000 0.204 278 Q C 2.362 178.148 176.000 -0.357 0.000 0.982 278 Q CA 3.448 58.597 55.803 -1.090 0.000 0.850 278 Q CB -0.981 27.108 28.738 -1.081 0.000 0.901 278 Q HN 0.171 nan 8.270 nan 0.000 0.422 279 T N 0.411 114.847 114.554 -0.197 0.000 2.708 279 T HA -0.153 4.220 4.350 0.038 0.000 0.266 279 T C 1.682 176.397 174.700 0.024 0.000 1.037 279 T CA 1.487 63.559 62.100 -0.046 0.000 1.146 279 T CB -0.167 68.682 68.868 -0.031 0.000 0.865 279 T HN 0.250 nan 8.240 nan 0.000 0.435 280 R N 1.123 121.654 120.500 0.052 0.000 2.083 280 R HA 0.007 4.370 4.340 0.038 0.000 0.237 280 R C 2.832 179.216 176.300 0.140 0.000 1.137 280 R CA 1.387 57.553 56.100 0.110 0.000 0.951 280 R CB -0.555 29.837 30.300 0.153 0.000 0.851 280 R HN 0.359 nan 8.270 nan 0.000 0.434 281 A N 1.184 124.100 122.820 0.161 0.000 1.933 281 A HA -0.107 4.236 4.320 0.038 0.000 0.218 281 A C 2.141 179.884 177.584 0.265 0.000 1.175 281 A CA 1.138 53.313 52.037 0.231 0.000 0.628 281 A CB -0.504 18.639 19.000 0.239 0.000 0.814 281 A HN 0.199 nan 8.150 nan 0.000 0.444 282 L N -0.578 120.787 121.223 0.238 0.000 2.362 282 L HA -0.109 4.254 4.340 0.038 0.000 0.219 282 L C 2.290 179.246 176.870 0.145 0.000 1.134 282 L CA 0.392 55.370 54.840 0.230 0.000 0.807 282 L CB -0.391 41.781 42.059 0.188 0.000 0.927 282 L HN 0.393 nan 8.230 nan 0.000 0.447 283 L N -0.439 120.858 121.223 0.122 0.000 2.093 283 L HA -0.224 4.138 4.340 0.038 0.000 0.208 283 L C 2.425 179.353 176.870 0.096 0.000 1.085 283 L CA 1.242 56.139 54.840 0.095 0.000 0.755 283 L CB -0.345 41.763 42.059 0.081 0.000 0.904 283 L HN 0.226 nan 8.230 nan 0.000 0.435 284 I N -0.016 120.623 120.570 0.116 0.000 2.127 284 I HA -0.372 3.821 4.170 0.038 0.000 0.241 284 I C 2.698 178.873 176.117 0.097 0.000 1.075 284 I CA 1.590 62.953 61.300 0.105 0.000 1.334 284 I CB -0.440 37.636 38.000 0.127 0.000 1.040 284 I HN 0.235 nan 8.210 nan 0.000 0.405 285 K N 1.291 121.759 120.400 0.113 0.000 2.063 285 K HA -0.222 4.121 4.320 0.038 0.000 0.208 285 K C 2.245 178.888 176.600 0.071 0.000 1.048 285 K CA 1.589 57.926 56.287 0.082 0.000 0.928 285 K CB -0.171 32.375 32.500 0.076 0.000 0.713 285 K HN 0.319 nan 8.250 nan 0.000 0.442 286 A N 1.470 124.337 122.820 0.079 0.000 1.892 286 A HA -0.180 4.163 4.320 0.038 0.000 0.218 286 A C 2.151 179.789 177.584 0.091 0.000 1.188 286 A CA 1.557 53.639 52.037 0.074 0.000 0.631 286 A CB -0.719 18.324 19.000 0.072 0.000 0.822 286 A HN 0.353 nan 8.150 nan 0.000 0.447 287 L N -0.712 120.569 121.223 0.097 0.000 2.083 287 L HA -0.171 4.191 4.340 0.038 0.000 0.209 287 L C 2.532 179.493 176.870 0.151 0.000 1.083 287 L CA 1.155 56.078 54.840 0.139 0.000 0.752 287 L CB -0.493 41.624 42.059 0.097 0.000 0.899 287 L HN 0.414 nan 8.230 nan 0.000 0.433 288 I N -0.074 120.550 120.570 0.091 0.000 2.127 288 I HA -0.325 3.868 4.170 0.038 0.000 0.241 288 I C 2.022 178.159 176.117 0.034 0.000 1.075 288 I CA 1.378 62.711 61.300 0.055 0.000 1.334 288 I CB -0.399 37.625 38.000 0.040 0.000 1.040 288 I HN 0.269 nan 8.210 nan 0.000 0.405 289 D N 0.430 120.854 120.400 0.041 0.000 2.218 289 D HA -0.171 4.492 4.640 0.038 0.000 0.204 289 D C 1.924 178.237 176.300 0.020 0.000 0.976 289 D CA 1.060 55.074 54.000 0.024 0.000 0.853 289 D CB -0.160 40.658 40.800 0.030 0.000 0.939 289 D HN 0.481 nan 8.370 nan 0.000 0.481 290 Q N -0.861 118.975 119.800 0.060 0.000 2.320 290 Q HA 0.265 4.628 4.340 0.038 0.000 0.201 290 Q C 0.920 176.826 176.000 -0.158 0.000 0.910 290 Q CA 0.379 56.216 55.803 0.056 0.000 0.946 290 Q CB 0.920 29.789 28.738 0.219 0.000 1.062 290 Q HN 0.269 nan 8.270 nan 0.000 0.503 291 G N 0.361 109.058 108.800 -0.172 0.000 2.159 291 G HA2 -0.281 3.702 3.960 0.038 0.000 0.227 291 G HA3 -0.281 3.702 3.960 0.038 0.000 0.227 291 G C 0.087 174.741 174.900 -0.410 0.000 0.986 291 G CA -0.323 44.587 45.100 -0.316 0.000 0.651 291 G HN 0.450 nan 8.290 nan 0.000 0.523 292 Y N 0.740 121.036 120.300 -0.007 0.000 2.683 292 Y HA 0.330 4.903 4.550 0.039 0.000 0.297 292 Y C 2.590 178.480 175.900 -0.017 0.000 1.147 292 Y CA 0.403 58.495 58.100 -0.012 0.000 1.274 292 Y CB -0.247 38.205 38.460 -0.013 0.000 1.143 292 Y HN 0.496 nan 8.280 nan 0.000 0.527 293 M N -0.936 118.699 119.600 0.059 0.000 2.202 293 M HA -0.212 4.291 4.480 0.038 0.000 0.262 293 M C 1.324 177.639 176.300 0.026 0.000 1.063 293 M CA 1.893 57.215 55.300 0.036 0.000 1.097 293 M CB -0.340 32.264 32.600 0.007 0.000 1.382 293 M HN 0.019 nan 8.290 nan 0.000 0.413 294 K N 0.045 120.461 120.400 0.027 0.000 2.439 294 K HA -0.016 4.327 4.320 0.038 0.000 0.197 294 K C 1.451 178.062 176.600 0.018 0.000 1.041 294 K CA 0.589 56.885 56.287 0.016 0.000 0.970 294 K CB 0.027 32.534 32.500 0.012 0.000 0.773 294 K HN 0.500 nan 8.250 nan 0.000 0.479 295 Q N 0.090 119.917 119.800 0.045 0.000 2.282 295 Q HA 0.205 4.568 4.340 0.038 0.000 0.206 295 Q C 0.384 176.364 176.000 -0.034 0.000 0.878 295 Q CA 0.249 56.063 55.803 0.018 0.000 0.944 295 Q CB 0.485 29.262 28.738 0.064 0.000 1.100 295 Q HN 0.302 nan 8.270 nan 0.000 0.509 296 I N 1.511 122.066 120.570 -0.025 0.000 2.365 296 I HA 0.247 4.440 4.170 0.038 0.000 0.291 296 I C -0.330 175.734 176.117 -0.090 0.000 1.004 296 I CA -0.436 60.836 61.300 -0.047 0.000 1.311 296 I CB 0.916 38.911 38.000 -0.008 0.000 1.401 296 I HN -0.153 nan 8.210 nan 0.000 0.491 297 L N 7.229 128.381 121.223 -0.118 0.000 2.381 297 L HA 0.583 4.946 4.340 0.038 0.000 0.274 297 L C -0.468 176.357 176.870 -0.075 0.000 0.988 297 L CA -0.954 53.807 54.840 -0.130 0.000 0.824 297 L CB 1.988 43.907 42.059 -0.233 0.000 1.263 297 L HN 0.385 nan 8.230 nan 0.000 0.410 298 V N -0.283 119.605 119.914 -0.043 0.000 2.667 298 V HA 0.911 5.054 4.120 0.038 0.000 0.308 298 V C -0.226 175.899 176.094 0.052 0.000 1.048 298 V CA -0.151 62.157 62.300 0.014 0.000 0.928 298 V CB 1.795 33.641 31.823 0.038 0.000 1.004 298 V HN 0.776 nan 8.190 nan 0.000 0.444 299 S N 1.414 117.167 115.700 0.089 0.000 2.661 299 S HA 0.482 4.975 4.470 0.038 0.000 0.268 299 S C 0.144 174.843 174.600 0.165 0.000 1.162 299 S CA -0.498 57.783 58.200 0.134 0.000 0.817 299 S CB 2.019 65.299 63.200 0.135 0.000 1.141 299 S HN 0.900 nan 8.310 nan 0.000 0.477 300 N N 0.859 119.686 118.700 0.211 0.000 2.388 300 N HA 0.046 4.809 4.740 0.038 0.000 0.176 300 N C -0.582 175.153 175.510 0.376 0.000 1.062 300 N CA 0.350 53.562 53.050 0.271 0.000 0.895 300 N CB -0.054 38.588 38.487 0.259 0.000 1.018 300 N HN 0.756 nan 8.380 nan 0.000 0.456 301 D N 0.280 120.866 120.400 0.311 0.000 2.697 301 D HA -0.194 4.469 4.640 0.038 0.000 0.235 301 D C -0.545 176.065 176.300 0.516 0.000 1.167 301 D CA 0.399 54.629 54.000 0.384 0.000 0.656 301 D CB -1.057 39.840 40.800 0.163 0.000 1.025 301 D HN 0.360 nan 8.370 nan 0.000 0.419 302 W N -0.238 121.138 121.300 0.128 0.000 2.260 302 W HA 0.541 5.228 4.660 0.045 0.000 0.366 302 W C -0.135 176.277 176.519 -0.178 0.000 1.315 302 W CA -0.705 56.615 57.345 -0.042 0.000 1.458 302 W CB 0.711 30.087 29.460 -0.141 0.000 1.255 302 W HN 0.026 nan 8.180 nan 0.000 0.671 303 L N 0.675 121.450 121.223 -0.747 0.000 2.479 303 L HA 0.367 4.730 4.340 0.038 0.000 0.255 303 L C -0.285 176.143 176.870 -0.737 0.000 1.026 303 L CA -0.466 53.986 54.840 -0.646 0.000 0.842 303 L CB 1.114 42.833 42.059 -0.568 0.000 1.444 303 L HN 0.252 nan 8.230 nan 0.000 0.409 304 F N -0.471 119.486 119.950 0.012 0.000 2.706 304 F HA 0.654 5.203 4.527 0.037 0.000 0.308 304 F C 0.983 176.828 175.800 0.075 0.000 1.095 304 F CA -0.488 57.555 58.000 0.071 0.000 1.244 304 F CB 0.939 39.986 39.000 0.078 0.000 1.063 304 F HN 0.496 nan 8.300 nan 0.000 0.582 305 G N -0.397 108.497 108.800 0.157 0.000 2.733 305 G HA2 0.520 4.503 3.960 0.038 0.000 0.297 305 G HA3 0.520 4.503 3.960 0.038 0.000 0.297 305 G C -2.209 172.880 174.900 0.314 0.000 1.422 305 G CA -0.438 44.829 45.100 0.279 0.000 0.942 305 G HN -0.190 nan 8.290 nan 0.000 0.510 306 F N 2.040 122.195 119.950 0.342 0.000 2.991 306 F HA 0.470 5.014 4.527 0.028 0.000 0.355 306 F C 0.603 176.538 175.800 0.225 0.000 1.262 306 F CA -1.394 56.701 58.000 0.158 0.000 1.127 306 F CB 1.939 40.939 39.000 0.001 0.000 1.447 306 F HN 0.557 nan 8.300 nan 0.000 0.584 307 S N 0.513 116.429 115.700 0.360 0.000 2.632 307 S HA 0.048 4.541 4.470 0.038 0.000 0.237 307 S C 1.101 175.439 174.600 -0.436 0.000 1.037 307 S CA 0.551 58.538 58.200 -0.355 0.000 1.009 307 S CB -0.044 62.570 63.200 -0.976 0.000 0.974 307 S HN 0.437 nan 8.310 nan 0.000 0.544 308 S N -0.089 115.581 115.700 -0.050 0.000 2.631 308 S HA 0.335 4.827 4.470 0.038 0.000 0.217 308 S C 0.045 174.691 174.600 0.077 0.000 0.958 308 S CA -0.354 57.849 58.200 0.006 0.000 0.920 308 S CB -0.492 62.850 63.200 0.237 0.000 0.776 308 S HN 0.597 nan 8.310 nan 0.000 0.517 309 Y N 1.196 121.315 120.300 -0.302 0.000 3.257 309 Y HA 0.566 5.135 4.550 0.032 0.000 0.292 309 Y C -0.138 175.596 175.900 -0.277 0.000 1.790 309 Y CA -1.575 56.323 58.100 -0.336 0.000 1.007 309 Y CB 0.581 38.672 38.460 -0.614 0.000 1.436 309 Y HN 0.079 nan 8.280 nan 0.000 0.592 310 V N 0.635 120.182 119.914 -0.612 0.000 2.872 310 V HA 0.143 4.286 4.120 0.038 0.000 0.307 310 V C 0.858 176.835 176.094 -0.195 0.000 1.072 310 V CA 0.559 62.614 62.300 -0.409 0.000 1.148 310 V CB 0.511 32.061 31.823 -0.455 0.000 0.954 310 V HN 0.879 nan 8.190 nan 0.000 0.490 311 T N 3.251 117.741 114.554 -0.107 0.000 2.699 311 T HA -0.167 4.206 4.350 0.038 0.000 0.268 311 T C 1.343 175.986 174.700 -0.097 0.000 1.036 311 T CA 2.441 64.533 62.100 -0.013 0.000 1.147 311 T CB -0.503 68.329 68.868 -0.060 0.000 0.862 311 T HN 1.047 nan 8.240 nan 0.000 0.446 312 N N 0.881 119.509 118.700 -0.120 0.000 2.279 312 N HA 0.089 4.852 4.740 0.038 0.000 0.226 312 N C 1.253 176.716 175.510 -0.077 0.000 1.126 312 N CA -0.187 52.799 53.050 -0.106 0.000 0.846 312 N CB -0.425 38.005 38.487 -0.096 0.000 1.050 312 N HN 0.233 nan 8.380 nan 0.000 0.502 313 I N 0.723 121.228 120.570 -0.108 0.000 2.248 313 I HA -0.209 3.984 4.170 0.038 0.000 0.248 313 I C 2.135 178.224 176.117 -0.046 0.000 1.107 313 I CA 1.060 62.292 61.300 -0.113 0.000 1.373 313 I CB -0.138 37.715 38.000 -0.245 0.000 1.055 313 I HN 0.172 nan 8.210 nan 0.000 0.418 314 M N 0.448 120.059 119.600 0.019 0.000 2.108 314 M HA -0.245 4.258 4.480 0.038 0.000 0.261 314 M C 1.709 178.043 176.300 0.056 0.000 1.066 314 M CA 1.975 57.319 55.300 0.074 0.000 1.107 314 M CB -0.658 32.030 32.600 0.147 0.000 1.356 314 M HN 0.256 nan 8.290 nan 0.000 0.406 315 D N -0.754 119.668 120.400 0.038 0.000 2.097 315 D HA -0.136 4.527 4.640 0.038 0.000 0.195 315 D C 2.147 178.475 176.300 0.047 0.000 0.989 315 D CA 1.630 55.656 54.000 0.044 0.000 0.827 315 D CB -0.604 40.203 40.800 0.011 0.000 0.966 315 D HN 0.287 nan 8.370 nan 0.000 0.456 316 V N 1.049 120.974 119.914 0.019 0.000 2.287 316 V HA -0.267 3.876 4.120 0.038 0.000 0.248 316 V C 2.560 178.682 176.094 0.046 0.000 1.053 316 V CA 1.471 63.782 62.300 0.020 0.000 1.027 316 V CB -0.445 31.375 31.823 -0.005 0.000 0.646 316 V HN 0.197 nan 8.190 nan 0.000 0.447 317 M N -0.354 119.263 119.600 0.028 0.000 2.117 317 M HA -0.198 4.304 4.480 0.038 0.000 0.262 317 M C 1.967 178.469 176.300 0.336 0.000 1.065 317 M CA 1.869 57.206 55.300 0.061 0.000 1.114 317 M CB -0.623 31.815 32.600 -0.270 0.000 1.361 317 M HN 0.323 nan 8.290 nan 0.000 0.408 318 D N -0.265 120.307 120.400 0.288 0.000 2.218 318 D HA -0.146 4.517 4.640 0.038 0.000 0.204 318 D C 2.011 178.421 176.300 0.183 0.000 0.976 318 D CA 0.839 55.031 54.000 0.319 0.000 0.853 318 D CB -0.441 40.507 40.800 0.245 0.000 0.939 318 D HN 0.261 nan 8.370 nan 0.000 0.481 319 R N 1.220 121.798 120.500 0.129 0.000 2.115 319 R HA -0.059 4.304 4.340 0.038 0.000 0.226 319 R C 1.861 178.205 176.300 0.074 0.000 1.100 319 R CA 0.642 56.791 56.100 0.082 0.000 0.980 319 R CB -0.518 29.817 30.300 0.058 0.000 0.875 319 R HN 0.061 nan 8.270 nan 0.000 0.445 320 V N 1.391 121.361 119.914 0.094 0.000 2.358 320 V HA -0.152 3.991 4.120 0.038 0.000 0.246 320 V C 0.892 176.990 176.094 0.007 0.000 1.047 320 V CA 1.775 64.115 62.300 0.068 0.000 1.035 320 V CB -0.599 31.273 31.823 0.083 0.000 0.658 320 V HN 0.367 nan 8.190 nan 0.000 0.452 321 N N -0.563 118.134 118.700 -0.004 0.000 2.727 321 N HA 0.275 5.038 4.740 0.038 0.000 0.252 321 N C -2.299 173.102 175.510 -0.181 0.000 1.283 321 N CA -1.611 51.295 53.050 -0.240 0.000 0.782 321 N CB 1.617 39.655 38.487 -0.749 0.000 1.199 321 N HN -0.018 nan 8.380 nan 0.000 0.520 322 P HA -0.028 nan 4.420 nan 0.000 0.223 322 P C 0.299 177.561 177.300 -0.063 0.000 1.144 322 P CA 0.918 64.008 63.100 -0.017 0.000 0.783 322 P CB 0.376 32.079 31.700 0.006 0.000 0.771 323 D N -1.313 119.009 120.400 -0.130 0.000 2.317 323 D HA 0.017 4.680 4.640 0.038 0.000 0.211 323 D C 1.641 177.811 176.300 -0.216 0.000 0.966 323 D CA 1.175 55.102 54.000 -0.122 0.000 0.876 323 D CB -0.151 40.606 40.800 -0.072 0.000 0.927 323 D HN 0.075 nan 8.370 nan 0.000 0.519 324 G N 1.646 110.141 108.800 -0.507 0.000 2.611 324 G HA2 -0.400 3.583 3.960 0.038 0.000 0.301 324 G HA3 -0.400 3.583 3.960 0.038 0.000 0.301 324 G C 0.997 175.520 174.900 -0.628 0.000 1.233 324 G CA 0.545 45.135 45.100 -0.850 0.000 0.993 324 G HN 0.262 nan 8.290 nan 0.000 0.553 325 M N 1.415 120.915 119.600 -0.168 0.000 2.557 325 M HA 0.153 4.656 4.480 0.038 0.000 0.259 325 M C 2.648 178.951 176.300 0.004 0.000 1.086 325 M CA 1.432 56.738 55.300 0.009 0.000 1.096 325 M CB -0.100 32.602 32.600 0.171 0.000 1.424 325 M HN 0.684 nan 8.290 nan 0.000 0.488 326 A N -0.566 122.228 122.820 -0.043 0.000 2.238 326 A HA -0.051 4.292 4.320 0.038 0.000 0.208 326 A C 1.758 179.289 177.584 -0.090 0.000 1.177 326 A CA 0.229 52.221 52.037 -0.074 0.000 0.804 326 A CB -0.830 18.120 19.000 -0.083 0.000 0.823 326 A HN 0.518 nan 8.150 nan 0.000 0.482 327 F N 0.858 120.661 119.950 -0.247 0.000 2.095 327 F HA -0.234 4.317 4.527 0.039 0.000 0.298 327 F C 1.910 177.588 175.800 -0.203 0.000 1.104 327 F CA 1.712 59.536 58.000 -0.294 0.000 1.232 327 F CB -0.017 38.739 39.000 -0.406 0.000 0.987 327 F HN 0.186 nan 8.300 nan 0.000 0.475 328 I N 1.656 122.254 120.570 0.046 0.000 2.069 328 I HA -0.239 3.954 4.170 0.038 0.000 0.237 328 I C -0.276 175.828 176.117 -0.023 0.000 1.053 328 I CA 1.951 63.280 61.300 0.048 0.000 1.311 328 I CB -3.014 35.117 38.000 0.218 0.000 1.030 328 I HN 0.137 nan 8.210 nan 0.000 0.398 329 P HA -0.109 nan 4.420 nan 0.000 0.216 329 P C 2.252 179.475 177.300 -0.129 0.000 1.153 329 P CA 1.524 64.580 63.100 -0.073 0.000 0.844 329 P CB -0.020 31.494 31.700 -0.309 0.000 0.787 330 L N -1.667 119.436 121.223 -0.200 0.000 2.179 330 L HA 0.007 4.370 4.340 0.038 0.000 0.208 330 L C 2.738 179.437 176.870 -0.285 0.000 1.096 330 L CA 1.049 55.764 54.840 -0.209 0.000 0.779 330 L CB -0.364 41.577 42.059 -0.198 0.000 0.922 330 L HN -0.102 nan 8.230 nan 0.000 0.443 331 R N -1.097 119.093 120.500 -0.517 0.000 2.167 331 R HA 0.142 4.505 4.340 0.038 0.000 0.195 331 R C 2.134 178.135 176.300 -0.499 0.000 1.027 331 R CA 0.581 56.254 56.100 -0.711 0.000 1.114 331 R CB -0.563 28.807 30.300 -1.550 0.000 1.075 331 R HN 0.061 nan 8.270 nan 0.000 0.538 332 V N 2.102 121.701 119.914 -0.524 0.000 2.358 332 V HA -0.166 3.977 4.120 0.038 0.000 0.246 332 V C 2.339 178.511 176.094 0.129 0.000 1.047 332 V CA 1.377 63.627 62.300 -0.085 0.000 1.035 332 V CB -0.388 31.428 31.823 -0.012 0.000 0.658 332 V HN 0.048 nan 8.190 nan 0.000 0.452 333 I N 0.086 120.690 120.570 0.057 0.000 2.202 333 I HA -0.073 4.119 4.170 0.038 0.000 0.242 333 I C 0.031 176.204 176.117 0.094 0.000 1.091 333 I CA 1.222 62.581 61.300 0.099 0.000 1.368 333 I CB -2.368 35.694 38.000 0.104 0.000 1.058 333 I HN 0.301 nan 8.210 nan 0.000 0.410 334 P HA -0.173 nan 4.420 nan 0.000 0.217 334 P C 2.043 179.419 177.300 0.127 0.000 1.150 334 P CA 1.139 64.280 63.100 0.069 0.000 0.832 334 P CB -0.170 31.552 31.700 0.037 0.000 0.787 335 F N 0.433 120.422 119.950 0.066 0.000 2.095 335 F HA -0.205 4.346 4.527 0.039 0.000 0.298 335 F C 1.864 177.721 175.800 0.095 0.000 1.104 335 F CA 1.630 59.713 58.000 0.139 0.000 1.232 335 F CB -0.915 38.279 39.000 0.322 0.000 0.987 335 F HN -0.252 nan 8.300 nan 0.000 0.475 336 L N -0.177 121.129 121.223 0.138 0.000 2.093 336 L HA -0.171 4.191 4.340 0.038 0.000 0.208 336 L C 2.734 179.569 176.870 -0.059 0.000 1.085 336 L CA 0.768 55.609 54.840 0.001 0.000 0.755 336 L CB -0.698 41.439 42.059 0.129 0.000 0.904 336 L HN 0.034 nan 8.230 nan 0.000 0.435 337 R N 0.158 120.650 120.500 -0.012 0.000 2.094 337 R HA -0.197 4.166 4.340 0.038 0.000 0.239 337 R C 2.099 178.361 176.300 -0.063 0.000 1.137 337 R CA 1.282 57.368 56.100 -0.023 0.000 0.943 337 R CB -0.805 29.497 30.300 0.003 0.000 0.850 337 R HN 0.365 nan 8.270 nan 0.000 0.433 338 E N 0.980 121.127 120.200 -0.087 0.000 2.160 338 E HA -0.169 4.203 4.350 0.038 0.000 0.195 338 E C 1.030 177.530 176.600 -0.167 0.000 0.991 338 E CA 1.049 57.381 56.400 -0.114 0.000 0.810 338 E CB 0.194 29.826 29.700 -0.113 0.000 0.742 338 E HN 0.073 nan 8.360 nan 0.000 0.466 339 K N -0.865 119.385 120.400 -0.249 0.000 2.505 339 K HA 0.059 4.402 4.320 0.038 0.000 0.192 339 K C 1.170 177.695 176.600 -0.126 0.000 1.025 339 K CA 0.705 56.850 56.287 -0.237 0.000 1.086 339 K CB 0.542 32.831 32.500 -0.352 0.000 0.840 339 K HN 0.297 nan 8.250 nan 0.000 0.514 340 G N 0.464 109.210 108.800 -0.091 0.000 2.195 340 G HA2 -0.235 3.748 3.960 0.038 0.000 0.224 340 G HA3 -0.235 3.748 3.960 0.038 0.000 0.224 340 G C 0.132 175.010 174.900 -0.035 0.000 0.990 340 G CA -0.039 45.029 45.100 -0.054 0.000 0.639 340 G HN 0.105 nan 8.290 nan 0.000 0.514 341 V N 3.337 123.231 119.914 -0.034 0.000 2.479 341 V HA 0.345 4.487 4.120 0.038 0.000 0.281 341 V C -1.301 174.789 176.094 -0.006 0.000 1.031 341 V CA -0.870 61.423 62.300 -0.012 0.000 1.038 341 V CB 0.912 32.737 31.823 0.004 0.000 0.981 341 V HN 0.203 nan 8.190 nan 0.000 0.478 342 P HA 0.076 nan 4.420 nan 0.000 0.268 342 P C 0.492 177.796 177.300 0.007 0.000 1.205 342 P CA -0.128 62.971 63.100 -0.001 0.000 0.771 342 P CB 0.695 32.393 31.700 -0.003 0.000 0.858 343 Q N 2.742 122.549 119.800 0.011 0.000 2.133 343 Q HA -0.264 4.099 4.340 0.038 0.000 0.208 343 Q C 1.881 177.891 176.000 0.017 0.000 0.991 343 Q CA 2.079 57.894 55.803 0.020 0.000 0.867 343 Q CB -0.696 28.055 28.738 0.022 0.000 0.911 343 Q HN 0.595 nan 8.270 nan 0.000 0.417 344 E N -1.627 118.579 120.200 0.009 0.000 2.110 344 E HA -0.167 4.206 4.350 0.038 0.000 0.193 344 E C 1.444 178.043 176.600 -0.001 0.000 0.988 344 E CA 1.584 57.987 56.400 0.005 0.000 0.804 344 E CB 0.025 29.726 29.700 0.001 0.000 0.745 344 E HN 0.452 nan 8.360 nan 0.000 0.458 345 T N 1.162 115.715 114.554 -0.001 0.000 2.821 345 T HA -0.076 4.297 4.350 0.038 0.000 0.267 345 T C 1.859 176.554 174.700 -0.007 0.000 1.046 345 T CA 0.858 62.956 62.100 -0.004 0.000 1.139 345 T CB -0.085 68.782 68.868 -0.001 0.000 0.871 345 T HN 0.155 nan 8.240 nan 0.000 0.454 346 L N 0.806 122.030 121.223 0.002 0.000 2.093 346 L HA -0.012 4.351 4.340 0.038 0.000 0.208 346 L C 3.051 179.903 176.870 -0.031 0.000 1.085 346 L CA 1.097 55.937 54.840 -0.000 0.000 0.755 346 L CB -0.678 41.400 42.059 0.032 0.000 0.904 346 L HN 0.228 nan 8.230 nan 0.000 0.435 347 A N 0.429 123.241 122.820 -0.013 0.000 1.969 347 A HA -0.083 4.259 4.320 0.038 0.000 0.218 347 A C 2.409 179.960 177.584 -0.056 0.000 1.169 347 A CA 1.563 53.584 52.037 -0.026 0.000 0.635 347 A CB -1.118 17.889 19.000 0.011 0.000 0.810 347 A HN 0.431 nan 8.150 nan 0.000 0.445 348 G N 0.145 108.922 108.800 -0.039 0.000 2.418 348 G HA2 -0.187 3.796 3.960 0.038 0.000 0.217 348 G HA3 -0.187 3.796 3.960 0.038 0.000 0.217 348 G C 1.515 176.378 174.900 -0.061 0.000 1.158 348 G CA 1.140 46.217 45.100 -0.039 0.000 0.771 348 G HN 0.479 nan 8.290 nan 0.000 0.545 349 I N 1.390 121.917 120.570 -0.072 0.000 2.252 349 I HA -0.140 4.053 4.170 0.038 0.000 0.245 349 I C 3.030 179.049 176.117 -0.164 0.000 1.102 349 I CA 1.762 63.008 61.300 -0.091 0.000 1.385 349 I CB -0.281 37.680 38.000 -0.065 0.000 1.064 349 I HN 0.328 nan 8.210 nan 0.000 0.414 350 T N -3.040 111.354 114.554 -0.267 0.000 3.057 350 T HA 0.138 4.511 4.350 0.038 0.000 0.254 350 T C 1.414 175.846 174.700 -0.445 0.000 1.094 350 T CA 0.359 62.134 62.100 -0.542 0.000 1.088 350 T CB 0.191 68.402 68.868 -1.095 0.000 0.934 350 T HN 0.117 nan 8.240 nan 0.000 0.497 351 V N 0.789 120.567 119.914 -0.226 0.000 3.054 351 V HA 0.048 4.191 4.120 0.038 0.000 0.227 351 V C 2.764 178.828 176.094 -0.051 0.000 1.252 351 V CA 1.084 63.323 62.300 -0.102 0.000 1.279 351 V CB -0.357 31.444 31.823 -0.037 0.000 1.118 351 V HN 0.356 nan 8.190 nan 0.000 0.504 352 T N 1.277 115.805 114.554 -0.044 0.000 2.674 352 T HA -0.172 4.201 4.350 0.038 0.000 0.265 352 T C 1.787 176.479 174.700 -0.013 0.000 1.039 352 T CA 2.009 64.096 62.100 -0.022 0.000 1.150 352 T CB -0.373 68.483 68.868 -0.019 0.000 0.864 352 T HN 0.340 nan 8.240 nan 0.000 0.427 353 N N 1.588 120.271 118.700 -0.028 0.000 2.069 353 N HA -0.056 4.706 4.740 0.038 0.000 0.191 353 N C -0.945 174.582 175.510 0.028 0.000 1.031 353 N CA 1.271 54.313 53.050 -0.013 0.000 0.852 353 N CB -1.554 36.905 38.487 -0.046 0.000 1.018 353 N HN 0.342 nan 8.380 nan 0.000 0.423 354 P HA -0.012 nan 4.420 nan 0.000 0.217 354 P C 1.101 178.463 177.300 0.103 0.000 1.150 354 P CA 1.478 64.626 63.100 0.080 0.000 0.832 354 P CB -0.080 31.637 31.700 0.029 0.000 0.787 355 A N 0.009 122.856 122.820 0.046 0.000 1.877 355 A HA -0.228 4.115 4.320 0.038 0.000 0.216 355 A C 2.434 180.035 177.584 0.027 0.000 1.186 355 A CA 1.712 53.764 52.037 0.025 0.000 0.620 355 A CB -1.244 17.760 19.000 0.007 0.000 0.822 355 A HN 0.022 nan 8.150 nan 0.000 0.443 356 R N -1.981 118.545 120.500 0.044 0.000 2.096 356 R HA -0.133 4.230 4.340 0.038 0.000 0.235 356 R C 1.941 178.288 176.300 0.078 0.000 1.127 356 R CA 1.654 57.779 56.100 0.043 0.000 0.968 356 R CB -0.374 29.950 30.300 0.041 0.000 0.861 356 R HN 0.518 nan 8.270 nan 0.000 0.440 357 F N 0.951 120.874 119.950 -0.045 0.000 2.113 357 F HA -0.100 4.449 4.527 0.036 0.000 0.297 357 F C 1.704 177.471 175.800 -0.055 0.000 1.103 357 F CA 1.421 59.391 58.000 -0.050 0.000 1.248 357 F CB -0.261 38.712 39.000 -0.045 0.000 0.999 357 F HN -0.044 nan 8.300 nan 0.000 0.475 358 L N -0.776 120.391 121.223 -0.094 0.000 2.131 358 L HA -0.038 4.325 4.340 0.038 0.000 0.206 358 L C 1.369 178.129 176.870 -0.185 0.000 1.087 358 L CA 0.620 55.332 54.840 -0.213 0.000 0.767 358 L CB -0.740 41.275 42.059 -0.073 0.000 0.917 358 L HN 0.002 nan 8.230 nan 0.000 0.441 359 S N 0.968 116.599 115.700 -0.114 0.000 2.509 359 S HA 0.118 4.611 4.470 0.038 0.000 0.287 359 S C -2.162 172.368 174.600 -0.117 0.000 1.248 359 S CA -1.376 56.766 58.200 -0.097 0.000 1.089 359 S CB 0.199 63.361 63.200 -0.062 0.000 0.900 359 S HN -0.100 nan 8.310 nan 0.000 0.496 360 P HA 0.146 nan 4.420 nan 0.000 0.262 360 P C -0.402 176.840 177.300 -0.096 0.000 1.182 360 P CA 0.364 63.392 63.100 -0.119 0.000 0.761 360 P CB 0.713 32.354 31.700 -0.099 0.000 0.795 361 T N 1.910 116.402 114.554 -0.103 0.000 2.831 361 T HA 0.250 4.623 4.350 0.038 0.000 0.333 361 T C 0.209 174.857 174.700 -0.086 0.000 1.684 361 T CA -0.622 61.430 62.100 -0.081 0.000 1.049 361 T CB 0.293 69.120 68.868 -0.069 0.000 1.518 361 T HN 0.078 nan 8.240 nan 0.000 0.491 362 L N 1.125 122.308 121.223 -0.067 0.000 2.554 362 L HA 0.485 4.847 4.340 0.038 0.000 0.225 362 L C 1.230 178.062 176.870 -0.063 0.000 1.104 362 L CA 0.126 54.927 54.840 -0.065 0.000 0.866 362 L CB 0.117 42.147 42.059 -0.049 0.000 1.047 362 L HN 0.414 nan 8.230 nan 0.000 0.468 363 R N 0.617 121.083 120.500 -0.057 0.000 2.585 363 R HA 0.527 4.890 4.340 0.038 0.000 0.288 363 R C -1.032 175.240 176.300 -0.045 0.000 1.194 363 R CA -0.150 55.919 56.100 -0.052 0.000 1.006 363 R CB 1.605 31.880 30.300 -0.043 0.000 1.229 363 R HN 0.013 nan 8.270 nan 0.000 0.412 364 A N 0.000 122.794 122.820 -0.043 0.000 2.254 364 A HA 0.000 4.343 4.320 0.038 0.000 0.244 364 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 364 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486