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 1tjr_1_B DATA FIRST_RESID 86 DATA SEQUENCE SRPVSDTXAA LXAKGKTAFI PYITAGDPDL ATTAEALRLL DGCGADVIEL DATA SEQUENCE GVPCSDPYID GPIIQASVAR ALASGTTXDA VLEXLREVTP ELSCPVVLLS DATA SEQUENCE YYXXXXSRSL AEXKEAGVHG LIVPDLPYVA AHSLWSEAKN NNLELVLLTT DATA SEQUENCE PAIPEDRXKE ITKASEGFVY LVSVNGVTGP XXXVNPRVES LIQEVKKVTN DATA SEQUENCE KPVAVGFGIS KPEHVKQIAQ WGADGVIIGS AXVRQLGEAA SPKQGLRRLE DATA SEQUENCE EYARGXKNAL P 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 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.528 174.600 -0.120 0.000 1.055 86 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 86 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 87 R N 2.418 122.803 120.500 -0.192 0.000 2.401 87 R HA 0.517 4.857 4.340 0.000 0.000 0.299 87 R C -2.568 173.545 176.300 -0.312 0.000 1.064 87 R CA -1.506 54.502 56.100 -0.153 0.000 1.000 87 R CB 0.127 30.373 30.300 -0.090 0.000 0.973 87 R HN 0.387 nan 8.270 nan 0.000 0.438 88 P HA -0.142 nan 4.420 nan 0.000 0.271 88 P C 0.395 177.668 177.300 -0.045 0.000 1.228 88 P CA 0.006 63.125 63.100 0.031 0.000 0.797 88 P CB 0.515 32.299 31.700 0.140 0.000 0.914 89 V N 0.539 120.471 119.914 0.030 0.000 2.548 89 V HA -0.193 3.927 4.120 0.000 0.000 0.249 89 V C 2.278 178.423 176.094 0.086 0.000 1.055 89 V CA 2.381 64.716 62.300 0.059 0.000 1.065 89 V CB -1.468 30.426 31.823 0.117 0.000 0.681 89 V HN 0.692 nan 8.190 nan 0.000 0.462 90 S N 0.073 115.819 115.700 0.077 0.000 2.382 90 S HA -0.241 4.229 4.470 0.000 0.000 0.228 90 S C 1.595 176.230 174.600 0.058 0.000 1.027 90 S CA 1.689 59.936 58.200 0.079 0.000 0.991 90 S CB -0.449 62.788 63.200 0.062 0.000 0.823 90 S HN 0.659 nan 8.310 nan 0.000 0.469 91 D N 1.485 121.907 120.400 0.037 0.000 2.162 91 D HA 0.041 4.681 4.640 0.000 0.000 0.203 91 D C 0.888 177.196 176.300 0.014 0.000 0.967 91 D CA 0.861 54.874 54.000 0.022 0.000 0.840 91 D CB -0.550 40.257 40.800 0.012 0.000 0.972 91 D HN 0.371 nan 8.370 nan 0.000 0.482 95 A N 0.407 123.234 122.820 0.011 0.000 2.076 95 A HA 0.292 4.612 4.320 0.000 0.000 0.220 95 A C 1.212 178.798 177.584 0.003 0.000 1.160 95 A CA 1.075 53.116 52.037 0.006 0.000 0.653 95 A CB -0.609 18.392 19.000 0.002 0.000 0.801 95 A HN 0.524 nan 8.150 nan 0.000 0.455 99 K N 1.004 121.404 120.400 0.000 0.000 2.505 99 K HA 0.233 4.553 4.320 0.000 0.000 0.192 99 K C 1.176 177.773 176.600 -0.005 0.000 1.025 99 K CA 0.823 57.108 56.287 -0.002 0.000 1.086 99 K CB -0.111 32.386 32.500 -0.004 0.000 0.840 99 K HN 1.393 nan 8.250 nan 0.000 0.514 100 G N 1.926 110.724 108.800 -0.003 0.000 2.168 100 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 100 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 100 G C 0.086 174.979 174.900 -0.012 0.000 0.997 100 G CA 0.620 45.717 45.100 -0.006 0.000 0.708 100 G HN 0.325 nan 8.290 nan 0.000 0.520 101 K N -0.203 120.189 120.400 -0.013 0.000 2.098 101 K HA 0.622 4.942 4.320 0.000 0.000 0.244 101 K C 0.109 176.697 176.600 -0.021 0.000 1.014 101 K CA -0.059 56.217 56.287 -0.018 0.000 0.917 101 K CB 0.735 33.226 32.500 -0.014 0.000 1.072 101 K HN 0.076 nan 8.250 nan 0.000 0.477 102 T N 1.146 115.684 114.554 -0.027 0.000 2.786 102 T HA 0.371 4.722 4.350 0.000 0.000 0.283 102 T C -0.636 174.055 174.700 -0.016 0.000 0.992 102 T CA -0.781 61.300 62.100 -0.031 0.000 0.954 102 T CB 1.454 70.296 68.868 -0.045 0.000 0.934 102 T HN 0.634 nan 8.240 nan 0.000 0.440 103 A N 3.255 126.057 122.820 -0.030 0.000 2.546 103 A HA 0.403 4.723 4.320 0.000 0.000 0.243 103 A C -0.234 177.380 177.584 0.050 0.000 1.063 103 A CA -0.117 51.909 52.037 -0.018 0.000 0.757 103 A CB -0.376 18.567 19.000 -0.095 0.000 0.991 103 A HN 0.732 nan 8.150 nan 0.000 0.503 104 F N 4.428 124.322 119.950 -0.093 0.000 2.361 104 F HA 0.575 5.103 4.527 0.000 0.000 0.364 104 F C -0.470 175.286 175.800 -0.073 0.000 1.120 104 F CA -1.685 56.264 58.000 -0.086 0.000 1.102 104 F CB 0.488 39.442 39.000 -0.076 0.000 1.183 104 F HN 0.396 nan 8.300 nan 0.000 0.476 105 I N 9.537 130.034 120.570 -0.122 0.000 2.503 105 I HA 0.262 4.432 4.170 0.000 0.000 0.277 105 I C -2.333 173.651 176.117 -0.222 0.000 1.078 105 I CA -1.851 59.305 61.300 -0.241 0.000 1.184 105 I CB 0.977 38.880 38.000 -0.161 0.000 1.353 105 I HN 0.373 nan 8.210 nan 0.000 0.490 106 P HA 0.114 nan 4.420 nan 0.000 0.276 106 P C -1.482 175.815 177.300 -0.005 0.000 1.252 106 P CA -0.177 62.790 63.100 -0.221 0.000 0.802 106 P CB 1.347 32.787 31.700 -0.435 0.000 1.035 107 Y N 2.530 122.824 120.300 -0.009 0.000 2.442 107 Y HA 0.656 5.206 4.550 -0.000 0.000 0.344 107 Y C -0.771 175.151 175.900 0.036 0.000 0.976 107 Y CA -0.966 57.152 58.100 0.029 0.000 1.040 107 Y CB 1.341 39.843 38.460 0.070 0.000 1.228 107 Y HN 0.394 nan 8.280 nan 0.000 0.451 108 I N 1.552 121.475 120.570 -1.078 0.000 3.006 108 I HA 0.626 4.796 4.170 0.000 0.000 0.306 108 I C -1.348 174.265 176.117 -0.841 0.000 1.250 108 I CA -0.970 59.876 61.300 -0.758 0.000 0.996 108 I CB 2.562 40.387 38.000 -0.291 0.000 1.261 108 I HN 0.513 nan 8.210 nan 0.000 0.442 109 T N 3.242 117.566 114.554 -0.384 0.000 2.806 109 T HA 0.552 4.902 4.350 0.000 0.000 0.290 109 T C 0.303 174.949 174.700 -0.090 0.000 0.966 109 T CA -0.295 61.719 62.100 -0.144 0.000 1.060 109 T CB 1.251 70.132 68.868 0.022 0.000 0.927 109 T HN 0.761 nan 8.240 nan 0.000 0.485 110 A N 2.386 125.175 122.820 -0.051 0.000 2.438 110 A HA 0.549 4.869 4.320 0.000 0.000 0.280 110 A C 1.445 179.023 177.584 -0.011 0.000 1.160 110 A CA 0.234 52.253 52.037 -0.030 0.000 0.821 110 A CB -0.977 18.016 19.000 -0.012 0.000 1.101 110 A HN 1.457 nan 8.150 nan 0.000 0.515 111 G N 1.909 110.701 108.800 -0.015 0.000 2.175 111 G HA2 -0.120 3.840 3.960 0.000 0.000 0.182 111 G HA3 -0.120 3.840 3.960 0.000 0.000 0.182 111 G C -0.344 174.554 174.900 -0.004 0.000 1.003 111 G CA 0.136 45.233 45.100 -0.005 0.000 0.666 111 G HN 0.955 nan 8.290 nan 0.000 0.506 112 D N 0.396 120.791 120.400 -0.009 0.000 2.425 112 D HA 0.573 5.213 4.640 0.000 0.000 0.240 112 D C -0.447 175.849 176.300 -0.006 0.000 1.080 112 D CA -1.896 52.102 54.000 -0.004 0.000 0.836 112 D CB 2.063 42.864 40.800 0.001 0.000 1.125 112 D HN 0.008 nan 8.370 nan 0.000 0.525 113 P HA 0.068 nan 4.420 nan 0.000 0.226 113 P C -0.155 177.145 177.300 0.000 0.000 1.153 113 P CA 0.900 64.000 63.100 0.001 0.000 0.777 113 P CB 0.207 31.908 31.700 0.002 0.000 0.794 114 D N -1.707 118.691 120.400 -0.003 0.000 2.764 114 D HA 0.262 4.903 4.640 0.000 0.000 0.293 114 D C 0.723 177.019 176.300 -0.005 0.000 1.287 114 D CA -0.591 53.407 54.000 -0.002 0.000 0.768 114 D CB -0.227 40.573 40.800 -0.001 0.000 1.288 114 D HN -0.146 nan 8.370 nan 0.000 0.426 115 L N 0.194 121.414 121.223 -0.005 0.000 2.005 115 L HA 0.065 4.405 4.340 0.000 0.000 0.207 115 L C 3.412 180.278 176.870 -0.007 0.000 1.072 115 L CA 2.175 57.011 54.840 -0.006 0.000 0.744 115 L CB -0.563 41.494 42.059 -0.004 0.000 0.895 115 L HN 0.833 nan 8.230 nan 0.000 0.433 116 A N -0.410 122.407 122.820 -0.005 0.000 1.958 116 A HA -0.259 4.061 4.320 0.000 0.000 0.221 116 A C 2.253 179.834 177.584 -0.005 0.000 1.178 116 A CA 2.621 54.655 52.037 -0.004 0.000 0.642 116 A CB -0.958 18.040 19.000 -0.002 0.000 0.816 116 A HN 0.463 nan 8.150 nan 0.000 0.453 117 T N -1.250 113.301 114.554 -0.005 0.000 2.985 117 T HA -0.048 4.302 4.350 0.000 0.000 0.266 117 T C 1.924 176.618 174.700 -0.010 0.000 1.076 117 T CA 1.588 63.684 62.100 -0.005 0.000 1.135 117 T CB -0.282 68.584 68.868 -0.003 0.000 0.890 117 T HN 0.511 nan 8.240 nan 0.000 0.480 118 T N 1.817 116.362 114.554 -0.015 0.000 2.857 118 T HA 0.084 4.434 4.350 0.000 0.000 0.266 118 T C 2.381 177.067 174.700 -0.022 0.000 1.048 118 T CA 0.980 63.065 62.100 -0.024 0.000 1.139 118 T CB -0.397 68.453 68.868 -0.031 0.000 0.874 118 T HN 0.407 nan 8.240 nan 0.000 0.455 119 A N 1.006 123.817 122.820 -0.015 0.000 2.024 119 A HA -0.112 4.208 4.320 0.000 0.000 0.220 119 A C 2.118 179.696 177.584 -0.010 0.000 1.164 119 A CA 1.727 53.757 52.037 -0.012 0.000 0.643 119 A CB -0.431 18.564 19.000 -0.008 0.000 0.806 119 A HN 0.431 nan 8.150 nan 0.000 0.451 120 E N -0.511 119.683 120.200 -0.008 0.000 2.158 120 E HA 0.112 4.462 4.350 0.000 0.000 0.191 120 E C 2.113 178.709 176.600 -0.006 0.000 0.982 120 E CA 0.984 57.381 56.400 -0.005 0.000 0.823 120 E CB -0.234 29.465 29.700 -0.002 0.000 0.766 120 E HN 0.557 nan 8.360 nan 0.000 0.468 121 A N 0.151 122.964 122.820 -0.011 0.000 1.898 121 A HA -0.071 4.249 4.320 0.000 0.000 0.214 121 A C 2.090 179.660 177.584 -0.023 0.000 1.183 121 A CA 0.753 52.781 52.037 -0.014 0.000 0.622 121 A CB -0.579 18.407 19.000 -0.023 0.000 0.824 121 A HN 0.216 nan 8.150 nan 0.000 0.444 122 L N -0.681 120.525 121.223 -0.029 0.000 1.971 122 L HA -0.262 4.078 4.340 0.000 0.000 0.215 122 L C 2.899 179.754 176.870 -0.024 0.000 1.072 122 L CA 1.876 56.696 54.840 -0.034 0.000 0.758 122 L CB -0.569 41.473 42.059 -0.028 0.000 0.889 122 L HN 0.357 nan 8.230 nan 0.000 0.433 123 R N -0.508 119.983 120.500 -0.015 0.000 2.103 123 R HA -0.222 4.118 4.340 0.000 0.000 0.242 123 R C 2.213 178.510 176.300 -0.005 0.000 1.142 123 R CA 1.461 57.556 56.100 -0.009 0.000 0.960 123 R CB -0.649 29.648 30.300 -0.005 0.000 0.858 123 R HN 0.201 nan 8.270 nan 0.000 0.439 124 L N 1.145 122.367 121.223 -0.002 0.000 2.017 124 L HA -0.142 4.198 4.340 0.000 0.000 0.208 124 L C 2.051 178.929 176.870 0.013 0.000 1.073 124 L CA 1.630 56.474 54.840 0.008 0.000 0.745 124 L CB -0.375 41.691 42.059 0.012 0.000 0.894 124 L HN 0.138 nan 8.230 nan 0.000 0.432 125 L N -0.772 120.450 121.223 -0.001 0.000 2.141 125 L HA -0.177 4.163 4.340 0.000 0.000 0.209 125 L C 2.256 179.119 176.870 -0.013 0.000 1.094 125 L CA 1.336 56.171 54.840 -0.008 0.000 0.763 125 L CB -0.758 41.259 42.059 -0.070 0.000 0.908 125 L HN 0.346 nan 8.230 nan 0.000 0.437 126 D N 0.503 120.890 120.400 -0.021 0.000 2.144 126 D HA -0.129 4.511 4.640 0.000 0.000 0.200 126 D C 2.070 178.374 176.300 0.007 0.000 0.978 126 D CA 1.369 55.359 54.000 -0.017 0.000 0.833 126 D CB -0.053 40.735 40.800 -0.019 0.000 0.961 126 D HN 0.178 nan 8.370 nan 0.000 0.470 127 G N -0.988 107.819 108.800 0.012 0.000 2.776 127 G HA2 -0.099 3.861 3.960 0.000 0.000 0.209 127 G HA3 -0.099 3.861 3.960 0.000 0.000 0.209 127 G C 1.254 176.173 174.900 0.031 0.000 1.145 127 G CA 0.550 45.660 45.100 0.017 0.000 0.791 127 G HN 0.386 nan 8.290 nan 0.000 0.530 128 C N -0.291 119.042 119.300 0.056 0.000 3.183 128 C HA 0.582 5.042 4.460 0.000 0.000 0.285 128 C C 1.893 176.962 174.990 0.132 0.000 1.313 128 C CA -0.019 59.050 59.018 0.085 0.000 1.711 128 C CB -0.436 27.375 27.740 0.118 0.000 2.135 128 C HN 0.692 nan 8.230 nan 0.000 0.651 129 G N 0.843 109.715 108.800 0.119 0.000 2.154 129 G HA2 0.019 3.979 3.960 0.000 0.000 0.186 129 G HA3 0.019 3.979 3.960 0.000 0.000 0.186 129 G C 0.099 175.126 174.900 0.212 0.000 1.000 129 G CA 0.017 45.205 45.100 0.146 0.000 0.664 129 G HN 0.859 nan 8.290 nan 0.000 0.513 130 A N 0.477 123.354 122.820 0.096 0.000 2.515 130 A HA 0.508 4.828 4.320 0.000 0.000 0.263 130 A C 1.210 178.745 177.584 -0.081 0.000 1.096 130 A CA 0.909 52.862 52.037 -0.140 0.000 0.769 130 A CB 0.215 19.058 19.000 -0.262 0.000 1.040 130 A HN 0.270 nan 8.150 nan 0.000 0.505 131 D N 1.129 121.483 120.400 -0.076 0.000 2.183 131 D HA 0.090 4.730 4.640 0.000 0.000 0.205 131 D C 0.159 176.422 176.300 -0.060 0.000 0.962 131 D CA 1.389 55.364 54.000 -0.042 0.000 0.849 131 D CB 0.316 41.108 40.800 -0.014 0.000 0.978 131 D HN 0.320 nan 8.370 nan 0.000 0.488 132 V N 1.059 120.918 119.914 -0.093 0.000 2.932 132 V HA 0.395 4.515 4.120 0.000 0.000 0.307 132 V C -0.647 175.392 176.094 -0.093 0.000 1.147 132 V CA -0.774 61.499 62.300 -0.045 0.000 0.951 132 V CB 3.082 34.928 31.823 0.040 0.000 1.031 132 V HN -0.112 nan 8.190 nan 0.000 0.426 133 I N 2.437 122.979 120.570 -0.047 0.000 2.439 133 I HA 0.407 4.577 4.170 0.000 0.000 0.285 133 I C -0.115 176.012 176.117 0.016 0.000 1.021 133 I CA -0.438 60.822 61.300 -0.067 0.000 1.091 133 I CB 1.968 39.915 38.000 -0.088 0.000 1.242 133 I HN 0.667 nan 8.210 nan 0.000 0.439 134 E N 5.869 126.114 120.200 0.075 0.000 2.259 134 E HA 0.312 4.662 4.350 0.000 0.000 0.281 134 E C -0.980 175.652 176.600 0.054 0.000 1.037 134 E CA -0.677 55.830 56.400 0.179 0.000 0.854 134 E CB 2.109 32.056 29.700 0.411 0.000 1.051 134 E HN 0.216 nan 8.360 nan 0.000 0.409 135 L N 2.475 123.727 121.223 0.049 0.000 2.298 135 L HA 0.436 4.776 4.340 0.000 0.000 0.284 135 L C -0.188 176.709 176.870 0.046 0.000 1.013 135 L CA -0.217 54.594 54.840 -0.049 0.000 0.824 135 L CB 1.458 43.503 42.059 -0.023 0.000 1.221 135 L HN 0.512 nan 8.230 nan 0.000 0.418 136 G N 4.774 113.578 108.800 0.008 0.000 2.325 136 G HA2 0.509 4.469 3.960 0.000 0.000 0.298 136 G HA3 0.509 4.469 3.960 0.000 0.000 0.298 136 G C -0.895 174.083 174.900 0.130 0.000 1.134 136 G CA -0.435 44.799 45.100 0.224 0.000 0.876 136 G HN 0.486 nan 8.290 nan 0.000 0.452 137 V N 5.696 125.694 119.914 0.140 0.000 2.406 137 V HA 0.257 4.377 4.120 0.000 0.000 0.272 137 V C -1.415 174.755 176.094 0.128 0.000 1.043 137 V CA -1.321 61.041 62.300 0.103 0.000 0.915 137 V CB 1.345 33.221 31.823 0.087 0.000 0.988 137 V HN 0.702 nan 8.190 nan 0.000 0.466 138 P HA 0.233 nan 4.420 nan 0.000 0.271 138 P C -0.424 176.908 177.300 0.054 0.000 1.216 138 P CA -0.008 63.137 63.100 0.075 0.000 0.776 138 P CB 0.966 32.694 31.700 0.046 0.000 0.881 139 C N 0.343 119.655 119.300 0.021 0.000 3.307 139 C HA 0.600 5.060 4.460 0.000 0.000 0.350 139 C C 1.637 176.593 174.990 -0.056 0.000 1.549 139 C CA -0.101 58.909 59.018 -0.015 0.000 1.396 139 C CB 1.001 28.727 27.740 -0.022 0.000 1.970 139 C HN 0.543 nan 8.230 nan 0.000 0.441 140 S N -0.688 114.978 115.700 -0.058 0.000 2.593 140 S HA 0.199 4.669 4.470 0.000 0.000 0.217 140 S C -0.024 174.534 174.600 -0.070 0.000 0.966 140 S CA 0.888 59.058 58.200 -0.051 0.000 0.914 140 S CB -0.480 62.704 63.200 -0.027 0.000 0.776 140 S HN 0.928 nan 8.310 nan 0.000 0.523 141 D N 1.389 121.706 120.400 -0.138 0.000 3.250 141 D HA 0.175 4.815 4.640 0.000 0.000 0.252 141 D C -2.996 173.131 176.300 -0.288 0.000 1.342 141 D CA -1.245 52.688 54.000 -0.112 0.000 0.807 141 D CB 1.059 41.852 40.800 -0.012 0.000 1.449 141 D HN 0.049 nan 8.370 nan 0.000 0.610 142 P HA 0.038 nan 4.420 nan 0.000 0.228 142 P C 0.785 177.965 177.300 -0.201 0.000 1.748 142 P CA -0.339 62.371 63.100 -0.649 0.000 0.909 142 P CB -1.276 30.257 31.700 -0.278 0.000 1.882 143 Y N -1.439 118.787 120.300 -0.122 0.000 2.738 143 Y HA -0.014 4.536 4.550 0.000 0.000 0.293 143 Y C 1.229 177.187 175.900 0.096 0.000 1.156 143 Y CA 0.382 58.488 58.100 0.009 0.000 1.410 143 Y CB -1.057 37.412 38.460 0.016 0.000 0.966 143 Y HN 0.042 nan 8.280 nan 0.000 0.568 144 I N -0.164 120.310 120.570 -0.159 0.000 4.018 144 I HA 0.079 4.249 4.170 0.000 0.000 0.337 144 I C 0.061 176.166 176.117 -0.020 0.000 1.327 144 I CA -0.001 61.257 61.300 -0.069 0.000 1.100 144 I CB 0.014 37.936 38.000 -0.130 0.000 1.025 144 I HN 0.102 nan 8.210 nan 0.000 0.396 145 D N 1.656 122.049 120.400 -0.012 0.000 2.168 145 D HA 0.323 4.963 4.640 0.000 0.000 0.246 145 D C 0.321 176.603 176.300 -0.030 0.000 1.050 145 D CA 0.051 54.017 54.000 -0.057 0.000 0.857 145 D CB 2.382 43.170 40.800 -0.019 0.000 1.169 145 D HN 0.079 nan 8.370 nan 0.000 0.453 146 G N 1.548 110.314 108.800 -0.056 0.000 2.653 146 G HA2 0.135 4.095 3.960 0.000 0.000 0.265 146 G HA3 0.135 4.095 3.960 0.000 0.000 0.265 146 G C -1.308 173.589 174.900 -0.004 0.000 1.237 146 G CA -0.751 44.337 45.100 -0.020 0.000 0.946 146 G HN 0.251 nan 8.290 nan 0.000 0.522 147 P HA -0.159 nan 4.420 nan 0.000 0.216 147 P C 1.915 179.223 177.300 0.013 0.000 1.150 147 P CA 1.102 64.208 63.100 0.011 0.000 0.843 147 P CB 0.198 31.905 31.700 0.012 0.000 0.787 148 I N -0.279 120.298 120.570 0.011 0.000 2.060 148 I HA -0.224 3.946 4.170 0.000 0.000 0.233 148 I C 2.583 178.721 176.117 0.035 0.000 1.054 148 I CA 1.321 62.633 61.300 0.021 0.000 1.318 148 I CB -0.771 37.241 38.000 0.021 0.000 1.054 148 I HN -0.167 nan 8.210 nan 0.000 0.395 149 I N 0.555 121.147 120.570 0.037 0.000 2.194 149 I HA -0.365 3.805 4.170 0.000 0.000 0.246 149 I C 2.575 178.727 176.117 0.058 0.000 1.093 149 I CA 1.772 63.115 61.300 0.072 0.000 1.355 149 I CB -1.361 36.659 38.000 0.034 0.000 1.046 149 I HN 0.473 nan 8.210 nan 0.000 0.413 150 Q N 0.408 120.226 119.800 0.029 0.000 2.181 150 Q HA -0.172 4.169 4.340 0.000 0.000 0.205 150 Q C 2.297 178.310 176.000 0.022 0.000 0.980 150 Q CA 1.957 57.773 55.803 0.020 0.000 0.862 150 Q CB 0.028 28.773 28.738 0.012 0.000 0.905 150 Q HN 0.537 nan 8.270 nan 0.000 0.429 151 A N -0.400 122.434 122.820 0.024 0.000 1.873 151 A HA -0.160 4.160 4.320 0.000 0.000 0.215 151 A C 2.161 179.761 177.584 0.026 0.000 1.186 151 A CA 1.582 53.632 52.037 0.021 0.000 0.616 151 A CB -0.949 18.063 19.000 0.019 0.000 0.823 151 A HN 0.409 nan 8.150 nan 0.000 0.442 152 S N -0.605 115.119 115.700 0.039 0.000 2.359 152 S HA -0.147 4.323 4.470 0.000 0.000 0.224 152 S C 1.931 176.556 174.600 0.042 0.000 1.035 152 S CA 1.712 59.939 58.200 0.044 0.000 1.018 152 S CB -0.482 62.759 63.200 0.069 0.000 0.876 152 S HN 0.292 nan 8.310 nan 0.000 0.448 153 V N 2.001 121.945 119.914 0.050 0.000 2.295 153 V HA -0.149 3.971 4.120 0.000 0.000 0.246 153 V C 2.739 178.846 176.094 0.022 0.000 1.049 153 V CA 1.766 64.091 62.300 0.041 0.000 1.024 153 V CB -1.268 30.576 31.823 0.036 0.000 0.648 153 V HN 0.609 nan 8.190 nan 0.000 0.447 154 A N -0.524 122.306 122.820 0.016 0.000 2.186 154 A HA -0.206 4.114 4.320 0.000 0.000 0.219 154 A C 2.327 179.917 177.584 0.010 0.000 1.159 154 A CA 1.695 53.738 52.037 0.010 0.000 0.680 154 A CB -0.405 18.600 19.000 0.008 0.000 0.787 154 A HN 0.586 nan 8.150 nan 0.000 0.467 155 R N -1.327 119.181 120.500 0.013 0.000 2.123 155 R HA 0.217 4.557 4.340 0.000 0.000 0.209 155 R C 2.441 178.747 176.300 0.010 0.000 1.078 155 R CA 0.796 56.902 56.100 0.011 0.000 1.028 155 R CB -0.303 30.004 30.300 0.011 0.000 0.939 155 R HN 0.399 nan 8.270 nan 0.000 0.463 156 A N 1.337 124.165 122.820 0.013 0.000 2.024 156 A HA -0.116 4.205 4.320 0.000 0.000 0.220 156 A C 2.037 179.627 177.584 0.010 0.000 1.164 156 A CA 1.209 53.253 52.037 0.012 0.000 0.643 156 A CB -0.445 18.565 19.000 0.018 0.000 0.806 156 A HN 0.150 nan 8.150 nan 0.000 0.451 157 L N -1.247 119.982 121.223 0.009 0.000 2.095 157 L HA -0.052 4.289 4.340 0.000 0.000 0.204 157 L C 2.976 179.848 176.870 0.004 0.000 1.080 157 L CA 0.864 55.707 54.840 0.006 0.000 0.759 157 L CB -0.481 41.581 42.059 0.004 0.000 0.914 157 L HN 0.365 nan 8.230 nan 0.000 0.439 158 A N 0.088 122.910 122.820 0.004 0.000 2.070 158 A HA -0.162 4.159 4.320 0.000 0.000 0.220 158 A C 2.380 179.966 177.584 0.003 0.000 1.159 158 A CA 1.741 53.780 52.037 0.003 0.000 0.656 158 A CB -0.516 18.486 19.000 0.003 0.000 0.800 158 A HN 0.515 nan 8.150 nan 0.000 0.453 159 S N -2.242 113.460 115.700 0.003 0.000 2.558 159 S HA 0.386 4.856 4.470 0.000 0.000 0.217 159 S C 1.329 175.930 174.600 0.002 0.000 0.975 159 S CA 0.899 59.101 58.200 0.002 0.000 0.912 159 S CB -0.178 63.024 63.200 0.002 0.000 0.776 159 S HN 1.859 nan 8.310 nan 0.000 0.526 160 G N 0.998 109.799 108.800 0.002 0.000 2.132 160 G HA2 -0.219 3.741 3.960 0.000 0.000 0.228 160 G HA3 -0.219 3.741 3.960 0.000 0.000 0.228 160 G C 0.039 174.941 174.900 0.003 0.000 1.000 160 G CA 0.032 45.133 45.100 0.002 0.000 0.693 160 G HN 0.556 nan 8.290 nan 0.000 0.515 161 T N 1.470 116.026 114.554 0.004 0.000 2.916 161 T HA 0.542 4.893 4.350 0.000 0.000 0.303 161 T C 0.834 175.538 174.700 0.007 0.000 1.025 161 T CA 1.059 63.163 62.100 0.006 0.000 1.142 161 T CB 1.271 70.144 68.868 0.008 0.000 0.947 161 T HN 1.180 nan 8.240 nan 0.000 0.544 165 A N 1.885 124.705 122.820 -0.000 0.000 1.869 165 A HA -0.207 4.113 4.320 0.000 0.000 0.218 165 A C 2.334 179.917 177.584 -0.000 0.000 1.203 165 A CA 2.823 54.860 52.037 -0.000 0.000 0.638 165 A CB -1.069 17.931 19.000 0.000 0.000 0.831 165 A HN 0.158 nan 8.150 nan 0.000 0.450 166 V N 0.133 120.048 119.914 0.002 0.000 2.380 166 V HA -0.299 3.821 4.120 0.000 0.000 0.251 166 V C 2.545 178.639 176.094 0.001 0.000 1.063 166 V CA 2.098 64.399 62.300 0.002 0.000 1.055 166 V CB -0.828 30.999 31.823 0.007 0.000 0.657 166 V HN 0.558 nan 8.190 nan 0.000 0.455 167 L N -0.534 120.689 121.223 0.000 0.000 2.072 167 L HA -0.046 4.294 4.340 0.000 0.000 0.205 167 L C 1.643 178.511 176.870 -0.003 0.000 1.079 167 L CA 0.672 55.511 54.840 -0.002 0.000 0.752 167 L CB -0.379 41.678 42.059 -0.004 0.000 0.906 167 L HN 0.380 nan 8.230 nan 0.000 0.436 171 R N 1.129 121.629 120.500 0.000 0.000 2.285 171 R HA 0.218 4.558 4.340 0.000 0.000 0.213 171 R C 1.429 177.729 176.300 0.001 0.000 1.068 171 R CA 1.831 57.930 56.100 -0.001 0.000 1.004 171 R CB -1.254 29.044 30.300 -0.004 0.000 0.873 171 R HN 0.595 nan 8.270 nan 0.000 0.467 172 E N -1.034 119.167 120.200 0.001 0.000 2.485 172 E HA 0.351 4.701 4.350 0.000 0.000 0.213 172 E C 1.812 178.413 176.600 0.002 0.000 0.923 172 E CA 0.765 57.166 56.400 0.001 0.000 1.054 172 E CB 0.234 29.933 29.700 -0.000 0.000 1.077 172 E HN 0.325 nan 8.360 nan 0.000 0.509 173 V N 1.497 121.412 119.914 0.003 0.000 2.949 173 V HA -0.081 4.040 4.120 0.000 0.000 0.245 173 V C 2.970 179.068 176.094 0.007 0.000 1.086 173 V CA 1.921 64.223 62.300 0.002 0.000 1.097 173 V CB 0.410 32.232 31.823 -0.001 0.000 0.762 173 V HN 0.694 nan 8.190 nan 0.000 0.470 174 T N -0.588 113.973 114.554 0.013 0.000 2.759 174 T HA -0.133 4.217 4.350 0.000 0.000 0.269 174 T C -0.136 174.580 174.700 0.025 0.000 1.042 174 T CA 1.646 63.761 62.100 0.025 0.000 1.140 174 T CB -1.724 67.169 68.868 0.042 0.000 0.864 174 T HN 0.386 nan 8.240 nan 0.000 0.455 175 P HA -0.010 nan 4.420 nan 0.000 0.218 175 P C 1.136 178.443 177.300 0.012 0.000 1.149 175 P CA 0.998 64.109 63.100 0.018 0.000 0.817 175 P CB -0.173 31.535 31.700 0.013 0.000 0.785 176 E N -1.114 119.091 120.200 0.008 0.000 2.502 176 E HA 0.080 4.430 4.350 0.000 0.000 0.194 176 E C 0.350 176.951 176.600 0.001 0.000 1.062 176 E CA 0.010 56.413 56.400 0.004 0.000 0.867 176 E CB -0.072 29.629 29.700 0.002 0.000 0.888 176 E HN 0.315 nan 8.360 nan 0.000 0.510 177 L N 0.816 122.040 121.223 0.003 0.000 2.331 177 L HA 0.176 4.516 4.340 0.000 0.000 0.275 177 L C 1.245 178.110 176.870 -0.009 0.000 1.022 177 L CA -0.339 54.499 54.840 -0.004 0.000 0.812 177 L CB 1.729 43.786 42.059 -0.003 0.000 1.257 177 L HN 0.024 nan 8.230 nan 0.000 0.435 178 S N -0.871 114.820 115.700 -0.016 0.000 2.517 178 S HA 0.051 4.521 4.470 0.000 0.000 0.214 178 S C 0.438 175.014 174.600 -0.039 0.000 0.991 178 S CA -0.548 57.639 58.200 -0.022 0.000 0.906 178 S CB -0.161 63.029 63.200 -0.016 0.000 0.789 178 S HN 0.700 nan 8.310 nan 0.000 0.513 179 C N 1.621 120.895 119.300 -0.044 0.000 2.529 179 C HA 0.851 5.311 4.460 0.000 0.000 0.329 179 C C -2.734 172.212 174.990 -0.074 0.000 1.194 179 C CA -2.667 56.314 59.018 -0.062 0.000 1.779 179 C CB 1.681 29.389 27.740 -0.055 0.000 2.322 179 C HN 0.242 nan 8.230 nan 0.000 0.500 180 P HA 0.340 nan 4.420 nan 0.000 0.274 180 P C -0.851 176.452 177.300 0.005 0.000 1.231 180 P CA 0.108 63.136 63.100 -0.120 0.000 0.790 180 P CB 1.012 32.577 31.700 -0.225 0.000 0.951 181 V N 2.519 122.481 119.914 0.081 0.000 2.459 181 V HA 0.240 4.360 4.120 0.000 0.000 0.295 181 V C 0.285 176.438 176.094 0.098 0.000 1.029 181 V CA -0.719 61.626 62.300 0.074 0.000 0.874 181 V CB 1.984 33.844 31.823 0.062 0.000 0.985 181 V HN 0.261 nan 8.190 nan 0.000 0.438 182 V N 6.133 126.103 119.914 0.095 0.000 2.313 182 V HA 0.367 4.487 4.120 0.000 0.000 0.278 182 V C -0.161 175.994 176.094 0.102 0.000 1.017 182 V CA -0.465 61.896 62.300 0.102 0.000 0.823 182 V CB 1.302 33.208 31.823 0.139 0.000 1.010 182 V HN 0.606 nan 8.190 nan 0.000 0.443 183 L N 5.200 126.468 121.223 0.076 0.000 2.371 183 L HA 0.473 4.813 4.340 0.000 0.000 0.272 183 L C -0.281 176.642 176.870 0.089 0.000 1.124 183 L CA 0.336 55.222 54.840 0.077 0.000 0.816 183 L CB 1.262 43.351 42.059 0.051 0.000 1.129 183 L HN 0.593 nan 8.230 nan 0.000 0.448 184 L N 3.645 124.941 121.223 0.121 0.000 2.343 184 L HA 0.657 4.997 4.340 0.000 0.000 0.278 184 L C -0.623 176.292 176.870 0.076 0.000 0.996 184 L CA 0.123 55.019 54.840 0.093 0.000 0.831 184 L CB 1.410 43.559 42.059 0.150 0.000 1.232 184 L HN 0.678 nan 8.230 nan 0.000 0.413 185 S N 3.052 118.766 115.700 0.022 0.000 2.569 185 S HA 0.582 5.052 4.470 0.000 0.000 0.280 185 S C -1.292 173.317 174.600 0.015 0.000 1.111 185 S CA -0.440 57.806 58.200 0.077 0.000 0.887 185 S CB 1.115 64.370 63.200 0.091 0.000 1.095 185 S HN 0.450 nan 8.310 nan 0.000 0.476 186 Y N 2.272 122.604 120.300 0.053 0.000 2.299 186 Y HA 0.342 4.892 4.550 0.000 0.000 0.326 186 Y C 0.530 176.500 175.900 0.117 0.000 1.164 186 Y CA -0.015 58.131 58.100 0.077 0.000 1.234 186 Y CB 0.361 38.860 38.460 0.064 0.000 1.219 186 Y HN 0.745 nan 8.280 nan 0.000 0.497 193 R N 1.959 122.424 120.500 -0.058 0.000 2.679 193 R HA 0.824 5.164 4.340 0.000 0.000 0.268 193 R C 0.562 176.841 176.300 -0.034 0.000 1.044 193 R CA 0.601 56.678 56.100 -0.039 0.000 1.105 193 R CB -1.385 28.895 30.300 -0.033 0.000 0.989 193 R HN 1.378 nan 8.270 nan 0.000 0.447 194 S N 0.178 115.863 115.700 -0.026 0.000 2.614 194 S HA 0.517 4.987 4.470 0.000 0.000 0.265 194 S C 1.285 175.871 174.600 -0.023 0.000 1.303 194 S CA -0.417 57.769 58.200 -0.023 0.000 1.000 194 S CB 0.456 63.643 63.200 -0.022 0.000 0.935 194 S HN 0.650 nan 8.310 nan 0.000 0.551 195 L N 0.920 122.129 121.223 -0.024 0.000 2.591 195 L HA 0.070 4.410 4.340 0.000 0.000 0.228 195 L C 2.592 179.440 176.870 -0.036 0.000 1.133 195 L CA 0.678 55.502 54.840 -0.028 0.000 0.880 195 L CB -0.537 41.504 42.059 -0.030 0.000 1.033 195 L HN 0.843 nan 8.230 nan 0.000 0.450 196 A N 0.712 123.512 122.820 -0.034 0.000 1.898 196 A HA -0.066 4.254 4.320 0.000 0.000 0.216 196 A C 1.649 179.212 177.584 -0.034 0.000 1.181 196 A CA 1.379 53.395 52.037 -0.036 0.000 0.620 196 A CB -0.558 18.423 19.000 -0.031 0.000 0.819 196 A HN 0.409 nan 8.150 nan 0.000 0.442 200 E N 0.972 121.139 120.200 -0.055 0.000 2.219 200 E HA -0.083 4.267 4.350 0.000 0.000 0.198 200 E C 1.673 178.253 176.600 -0.033 0.000 0.998 200 E CA 2.059 58.434 56.400 -0.041 0.000 0.818 200 E CB -0.874 28.808 29.700 -0.031 0.000 0.741 200 E HN 0.537 nan 8.360 nan 0.000 0.477 201 A N -1.318 121.483 122.820 -0.031 0.000 2.206 201 A HA 0.455 4.775 4.320 0.000 0.000 0.211 201 A C 2.349 179.924 177.584 -0.016 0.000 1.158 201 A CA 1.335 53.360 52.037 -0.020 0.000 0.761 201 A CB -0.324 18.667 19.000 -0.015 0.000 0.801 201 A HN 1.595 nan 8.150 nan 0.000 0.473 202 G N -1.947 106.833 108.800 -0.033 0.000 2.176 202 G HA2 -0.196 3.764 3.960 0.000 0.000 0.232 202 G HA3 -0.196 3.764 3.960 0.000 0.000 0.232 202 G C 0.244 175.140 174.900 -0.007 0.000 0.986 202 G CA 0.037 45.127 45.100 -0.017 0.000 0.643 202 G HN 0.701 nan 8.290 nan 0.000 0.522 203 V N 0.698 120.595 119.914 -0.029 0.000 2.655 203 V HA 0.371 4.491 4.120 0.000 0.000 0.300 203 V C 1.535 177.582 176.094 -0.079 0.000 1.044 203 V CA 0.919 63.218 62.300 -0.001 0.000 1.095 203 V CB 1.267 33.087 31.823 -0.005 0.000 0.952 203 V HN 0.423 nan 8.190 nan 0.000 0.485 204 H N 1.905 120.974 119.070 -0.001 0.000 2.506 204 H HA 0.371 4.927 4.556 0.000 0.000 0.289 204 H C 0.998 176.319 175.328 -0.011 0.000 1.009 204 H CA 0.930 56.976 56.048 -0.005 0.000 1.303 204 H CB 0.624 30.388 29.762 0.004 0.000 1.453 204 H HN 0.759 nan 8.280 nan 0.000 0.526 205 G N -0.667 108.191 108.800 0.097 0.000 3.140 205 G HA2 0.545 4.505 3.960 0.000 0.000 0.271 205 G HA3 0.545 4.505 3.960 0.000 0.000 0.271 205 G C -1.666 173.243 174.900 0.014 0.000 1.370 205 G CA -0.591 44.529 45.100 0.034 0.000 1.014 205 G HN 0.145 nan 8.290 nan 0.000 0.541 206 L N -0.766 120.452 121.223 -0.008 0.000 2.705 206 L HA 0.619 4.959 4.340 0.000 0.000 0.260 206 L C -1.696 175.167 176.870 -0.011 0.000 0.921 206 L CA -0.403 54.439 54.840 0.003 0.000 0.948 206 L CB 1.616 43.679 42.059 0.006 0.000 1.427 206 L HN 0.488 nan 8.230 nan 0.000 0.432 207 I N 5.200 125.770 120.570 0.000 0.000 2.433 207 I HA 0.603 4.773 4.170 0.000 0.000 0.292 207 I C -0.887 175.202 176.117 -0.047 0.000 1.001 207 I CA -1.023 60.262 61.300 -0.025 0.000 1.119 207 I CB 2.152 40.149 38.000 -0.006 0.000 1.289 207 I HN 0.326 nan 8.210 nan 0.000 0.438 208 V N 7.874 127.751 119.914 -0.061 0.000 2.340 208 V HA 0.206 4.326 4.120 0.000 0.000 0.277 208 V C -1.847 174.162 176.094 -0.142 0.000 1.017 208 V CA -1.120 61.137 62.300 -0.071 0.000 0.820 208 V CB 1.186 33.035 31.823 0.043 0.000 1.028 208 V HN 0.596 nan 8.190 nan 0.000 0.436 209 P HA -0.153 nan 4.420 nan 0.000 0.214 209 P C 0.827 178.031 177.300 -0.161 0.000 1.163 209 P CA 1.390 64.315 63.100 -0.291 0.000 0.889 209 P CB 0.143 31.538 31.700 -0.509 0.000 0.790 210 D N -0.448 119.889 120.400 -0.105 0.000 2.690 210 D HA 0.018 4.658 4.640 0.000 0.000 0.236 210 D C 0.116 176.446 176.300 0.051 0.000 1.218 210 D CA -0.458 53.588 54.000 0.077 0.000 0.829 210 D CB -0.940 40.038 40.800 0.296 0.000 1.009 210 D HN 0.029 nan 8.370 nan 0.000 0.482 211 L N 1.615 122.820 121.223 -0.031 0.000 2.562 211 L HA 0.228 4.568 4.340 0.000 0.000 0.271 211 L C -2.241 174.532 176.870 -0.161 0.000 1.167 211 L CA -1.083 53.680 54.840 -0.129 0.000 0.917 211 L CB -0.014 41.990 42.059 -0.091 0.000 1.187 211 L HN -0.131 nan 8.230 nan 0.000 0.482 212 P HA 0.019 nan 4.420 nan 0.000 0.269 212 P C -0.259 176.931 177.300 -0.183 0.000 1.209 212 P CA 0.078 63.025 63.100 -0.256 0.000 0.776 212 P CB 0.263 31.729 31.700 -0.390 0.000 0.876 213 Y N 1.161 121.404 120.300 -0.095 0.000 2.439 213 Y HA -0.023 4.527 4.550 0.000 0.000 0.292 213 Y C 1.742 177.604 175.900 -0.062 0.000 1.130 213 Y CA 0.707 58.763 58.100 -0.073 0.000 1.254 213 Y CB -1.300 37.127 38.460 -0.055 0.000 1.000 213 Y HN 0.114 nan 8.280 nan 0.000 0.554 214 V N 0.832 120.352 119.914 -0.657 0.000 2.626 214 V HA -0.067 4.053 4.120 0.000 0.000 0.252 214 V C 2.205 178.192 176.094 -0.178 0.000 1.067 214 V CA 1.832 63.854 62.300 -0.464 0.000 1.081 214 V CB -0.591 30.914 31.823 -0.529 0.000 0.686 214 V HN 0.630 nan 8.190 nan 0.000 0.468 215 A N -1.141 121.552 122.820 -0.211 0.000 2.085 215 A HA 0.444 4.764 4.320 0.000 0.000 0.208 215 A C 2.313 179.863 177.584 -0.057 0.000 1.191 215 A CA 1.170 53.121 52.037 -0.143 0.000 0.799 215 A CB -0.522 18.255 19.000 -0.371 0.000 0.877 215 A HN 0.723 nan 8.150 nan 0.000 0.473 216 A N 0.418 123.197 122.820 -0.068 0.000 1.893 216 A HA -0.400 3.920 4.320 0.000 0.000 0.222 216 A C 2.004 179.664 177.584 0.127 0.000 1.309 216 A CA 2.792 54.841 52.037 0.020 0.000 0.681 216 A CB -1.359 17.655 19.000 0.023 0.000 0.842 216 A HN 0.775 nan 8.150 nan 0.000 0.468 217 H N 0.017 119.119 119.070 0.053 0.000 2.353 217 H HA -0.095 4.461 4.556 0.000 0.000 0.298 217 H C 2.296 177.755 175.328 0.218 0.000 1.103 217 H CA 2.177 58.299 56.048 0.123 0.000 1.293 217 H CB -0.287 29.511 29.762 0.061 0.000 1.372 217 H HN 0.448 nan 8.280 nan 0.000 0.501 218 S N 0.407 116.127 115.700 0.032 0.000 2.355 218 S HA -0.091 4.379 4.470 0.000 0.000 0.222 218 S C 2.232 176.841 174.600 0.014 0.000 1.031 218 S CA 0.995 59.183 58.200 -0.019 0.000 0.993 218 S CB -0.349 62.883 63.200 0.054 0.000 0.859 218 S HN 0.399 nan 8.310 nan 0.000 0.453 219 L N -0.036 121.234 121.223 0.079 0.000 2.201 219 L HA -0.047 4.294 4.340 0.000 0.000 0.212 219 L C 1.932 178.862 176.870 0.101 0.000 1.105 219 L CA 1.297 56.194 54.840 0.096 0.000 0.775 219 L CB -0.582 41.558 42.059 0.135 0.000 0.913 219 L HN 0.518 nan 8.230 nan 0.000 0.440 220 W N 0.687 121.943 121.300 -0.074 0.000 2.353 220 W HA -0.207 4.453 4.660 0.000 0.000 0.319 220 W C 2.687 179.150 176.519 -0.092 0.000 1.207 220 W CA 2.108 59.412 57.345 -0.069 0.000 1.291 220 W CB -0.515 28.917 29.460 -0.047 0.000 1.159 220 W HN 0.003 nan 8.180 nan 0.000 0.478 221 S N 0.238 115.850 115.700 -0.146 0.000 2.355 221 S HA -0.213 4.257 4.470 0.000 0.000 0.222 221 S C 1.655 176.110 174.600 -0.241 0.000 1.031 221 S CA 1.389 59.375 58.200 -0.356 0.000 0.993 221 S CB -0.668 62.401 63.200 -0.218 0.000 0.859 221 S HN 0.299 nan 8.310 nan 0.000 0.453 222 E N 1.076 121.196 120.200 -0.132 0.000 2.273 222 E HA -0.166 4.185 4.350 0.000 0.000 0.198 222 E C 1.984 178.523 176.600 -0.103 0.000 1.002 222 E CA 0.889 57.236 56.400 -0.088 0.000 0.828 222 E CB -0.159 29.520 29.700 -0.034 0.000 0.747 222 E HN 0.477 nan 8.360 nan 0.000 0.491 223 A N 1.212 123.950 122.820 -0.137 0.000 1.854 223 A HA -0.141 4.179 4.320 0.000 0.000 0.214 223 A C 2.054 179.533 177.584 -0.175 0.000 1.192 223 A CA 1.238 53.194 52.037 -0.136 0.000 0.611 223 A CB -0.199 18.718 19.000 -0.138 0.000 0.832 223 A HN 0.101 nan 8.150 nan 0.000 0.442 224 K N 0.206 120.445 120.400 -0.268 0.000 2.097 224 K HA -0.105 4.215 4.320 0.000 0.000 0.206 224 K C 1.174 177.672 176.600 -0.170 0.000 1.049 224 K CA 1.447 57.586 56.287 -0.247 0.000 0.933 224 K CB -0.380 31.905 32.500 -0.359 0.000 0.717 224 K HN 0.550 nan 8.250 nan 0.000 0.442 225 N N 0.978 119.583 118.700 -0.157 0.000 2.626 225 N HA -0.043 4.697 4.740 0.000 0.000 0.193 225 N C 0.491 175.950 175.510 -0.086 0.000 1.213 225 N CA 0.178 53.162 53.050 -0.109 0.000 0.914 225 N CB 0.073 38.503 38.487 -0.095 0.000 0.994 225 N HN 0.280 nan 8.380 nan 0.000 0.447 226 N N -0.014 118.630 118.700 -0.092 0.000 2.082 226 N HA 0.044 4.784 4.740 0.000 0.000 0.228 226 N C -0.783 174.674 175.510 -0.088 0.000 1.341 226 N CA -0.034 52.969 53.050 -0.079 0.000 0.873 226 N CB 0.787 39.231 38.487 -0.071 0.000 1.137 226 N HN 0.007 nan 8.380 nan 0.000 0.505 227 N N 0.994 119.637 118.700 -0.096 0.000 2.862 227 N HA -0.122 4.618 4.740 0.000 0.000 0.246 227 N C -1.591 173.857 175.510 -0.102 0.000 1.101 227 N CA 0.491 53.484 53.050 -0.095 0.000 0.679 227 N CB -1.194 37.241 38.487 -0.088 0.000 0.986 227 N HN 0.163 nan 8.380 nan 0.000 0.557 228 L N 0.844 122.008 121.223 -0.097 0.000 2.341 228 L HA 0.369 4.709 4.340 0.000 0.000 0.278 228 L C 0.613 177.440 176.870 -0.072 0.000 1.005 228 L CA -0.421 54.372 54.840 -0.079 0.000 0.818 228 L CB 1.525 43.542 42.059 -0.070 0.000 1.259 228 L HN 0.039 nan 8.230 nan 0.000 0.418 229 E N 3.649 123.825 120.200 -0.039 0.000 1.986 229 E HA 0.168 4.518 4.350 0.000 0.000 0.264 229 E C -0.546 176.026 176.600 -0.047 0.000 1.023 229 E CA -0.789 55.586 56.400 -0.041 0.000 0.834 229 E CB 1.063 30.757 29.700 -0.010 0.000 1.111 229 E HN 0.303 nan 8.360 nan 0.000 0.417 230 L N 3.924 125.124 121.223 -0.039 0.000 2.562 230 L HA -0.005 4.335 4.340 0.000 0.000 0.271 230 L C -0.664 176.189 176.870 -0.028 0.000 1.167 230 L CA 0.174 55.007 54.840 -0.013 0.000 0.917 230 L CB 0.512 42.596 42.059 0.043 0.000 1.187 230 L HN 0.130 nan 8.230 nan 0.000 0.482 231 V N 7.143 126.997 119.914 -0.099 0.000 2.432 231 V HA 0.317 4.437 4.120 0.000 0.000 0.275 231 V C 0.359 176.406 176.094 -0.077 0.000 1.043 231 V CA -0.509 61.677 62.300 -0.190 0.000 0.925 231 V CB 1.119 32.666 31.823 -0.459 0.000 0.985 231 V HN 0.598 nan 8.190 nan 0.000 0.466 232 L N 5.731 126.939 121.223 -0.026 0.000 2.317 232 L HA 0.582 4.922 4.340 0.000 0.000 0.281 232 L C -0.222 176.670 176.870 0.036 0.000 1.024 232 L CA -0.511 54.332 54.840 0.004 0.000 0.810 232 L CB 1.597 43.669 42.059 0.022 0.000 1.240 232 L HN 0.431 nan 8.230 nan 0.000 0.427 233 L N 1.247 122.455 121.223 -0.024 0.000 2.439 233 L HA 0.592 4.932 4.340 0.000 0.000 0.259 233 L C 0.234 177.090 176.870 -0.023 0.000 1.129 233 L CA -0.350 54.465 54.840 -0.042 0.000 0.803 233 L CB 1.336 43.240 42.059 -0.258 0.000 1.161 233 L HN 0.522 nan 8.230 nan 0.000 0.462 234 T N 0.189 114.737 114.554 -0.009 0.000 3.011 234 T HA 0.440 4.790 4.350 0.000 0.000 0.303 234 T C -0.463 174.203 174.700 -0.057 0.000 0.997 234 T CA -0.510 61.578 62.100 -0.020 0.000 1.007 234 T CB 1.047 69.927 68.868 0.020 0.000 1.017 234 T HN 0.841 nan 8.240 nan 0.000 0.443 235 T N 3.037 117.542 114.554 -0.081 0.000 2.944 235 T HA 0.576 4.926 4.350 0.000 0.000 0.284 235 T C -1.956 172.707 174.700 -0.062 0.000 1.010 235 T CA -1.939 60.100 62.100 -0.102 0.000 1.025 235 T CB 1.359 70.158 68.868 -0.116 0.000 1.079 235 T HN 0.248 nan 8.240 nan 0.000 0.516 236 P HA 0.075 nan 4.420 nan 0.000 0.222 236 P C 1.292 178.572 177.300 -0.033 0.000 1.147 236 P CA 0.804 63.881 63.100 -0.039 0.000 0.790 236 P CB -0.158 31.521 31.700 -0.036 0.000 0.780 237 A N -0.720 122.080 122.820 -0.034 0.000 2.067 237 A HA 0.007 4.327 4.320 0.000 0.000 0.217 237 A C 1.111 178.678 177.584 -0.028 0.000 1.156 237 A CA 0.158 52.179 52.037 -0.026 0.000 0.683 237 A CB -1.021 17.966 19.000 -0.021 0.000 0.808 237 A HN 0.110 nan 8.150 nan 0.000 0.455 238 I N 1.844 122.394 120.570 -0.033 0.000 2.662 238 I HA 0.063 4.233 4.170 0.000 0.000 0.285 238 I C -2.141 173.957 176.117 -0.032 0.000 1.161 238 I CA -1.448 59.832 61.300 -0.033 0.000 1.415 238 I CB 0.260 38.239 38.000 -0.035 0.000 1.385 238 I HN 0.085 nan 8.210 nan 0.000 0.552 239 P HA 0.042 nan 4.420 nan 0.000 0.266 239 P C 0.943 178.224 177.300 -0.031 0.000 1.193 239 P CA 0.248 63.328 63.100 -0.032 0.000 0.770 239 P CB 0.607 32.285 31.700 -0.036 0.000 0.836 240 E N 2.104 122.288 120.200 -0.028 0.000 2.035 240 E HA -0.326 4.024 4.350 0.000 0.000 0.204 240 E C 1.579 178.162 176.600 -0.027 0.000 1.025 240 E CA 2.405 58.790 56.400 -0.025 0.000 0.835 240 E CB -1.669 28.017 29.700 -0.023 0.000 0.764 240 E HN 0.592 nan 8.360 nan 0.000 0.457 241 D N 0.228 120.610 120.400 -0.030 0.000 2.177 241 D HA -0.126 4.514 4.640 0.000 0.000 0.189 241 D C 1.315 177.592 176.300 -0.039 0.000 1.002 241 D CA 1.269 55.249 54.000 -0.034 0.000 0.845 241 D CB -0.286 40.492 40.800 -0.037 0.000 0.960 241 D HN 0.377 nan 8.370 nan 0.000 0.447 245 E N 1.481 121.653 120.200 -0.047 0.000 2.068 245 E HA -0.157 4.193 4.350 0.000 0.000 0.207 245 E C 1.999 178.556 176.600 -0.071 0.000 1.032 245 E CA 2.178 58.535 56.400 -0.072 0.000 0.839 245 E CB -0.983 28.663 29.700 -0.089 0.000 0.758 245 E HN 0.716 nan 8.360 nan 0.000 0.457 246 I N 0.678 121.216 120.570 -0.053 0.000 2.185 246 I HA -0.287 3.883 4.170 0.000 0.000 0.246 246 I C 2.853 178.968 176.117 -0.002 0.000 1.088 246 I CA 2.012 63.292 61.300 -0.034 0.000 1.347 246 I CB -0.644 37.346 38.000 -0.017 0.000 1.041 246 I HN 0.335 nan 8.210 nan 0.000 0.415 247 T N 0.908 115.466 114.554 0.007 0.000 2.529 247 T HA -0.250 4.100 4.350 0.000 0.000 0.261 247 T C 1.849 176.574 174.700 0.041 0.000 1.110 247 T CA 1.791 63.909 62.100 0.031 0.000 1.192 247 T CB -0.229 68.654 68.868 0.024 0.000 0.864 247 T HN 0.316 nan 8.240 nan 0.000 0.407 248 K N 0.974 121.388 120.400 0.023 0.000 2.160 248 K HA -0.093 4.227 4.320 0.000 0.000 0.206 248 K C 2.440 179.089 176.600 0.081 0.000 1.047 248 K CA 1.283 57.595 56.287 0.042 0.000 0.930 248 K CB -0.239 32.268 32.500 0.012 0.000 0.720 248 K HN 0.326 nan 8.250 nan 0.000 0.450 249 A N 1.023 123.855 122.820 0.021 0.000 1.898 249 A HA -0.026 4.294 4.320 0.000 0.000 0.214 249 A C 1.288 179.039 177.584 0.277 0.000 1.183 249 A CA 0.289 52.352 52.037 0.044 0.000 0.622 249 A CB -0.201 18.635 19.000 -0.274 0.000 0.824 249 A HN 0.213 nan 8.150 nan 0.000 0.444 250 S N 1.079 116.868 115.700 0.148 0.000 2.563 250 S HA 0.104 4.574 4.470 0.000 0.000 0.294 250 S C -0.275 174.410 174.600 0.140 0.000 1.279 250 S CA -0.006 58.276 58.200 0.136 0.000 1.069 250 S CB -0.052 63.197 63.200 0.081 0.000 0.828 250 S HN 0.430 nan 8.310 nan 0.000 0.497 251 E N 2.356 122.614 120.200 0.097 0.000 2.212 251 E HA 0.529 4.879 4.350 0.000 0.000 0.268 251 E C 0.909 177.500 176.600 -0.015 0.000 0.902 251 E CA 0.214 56.645 56.400 0.052 0.000 0.779 251 E CB 1.507 31.220 29.700 0.021 0.000 1.172 251 E HN 0.918 nan 8.360 nan 0.000 0.409 252 G N 3.164 111.975 108.800 0.018 0.000 5.064 252 G HA2 -0.282 3.678 3.960 0.000 0.000 0.277 252 G HA3 -0.282 3.678 3.960 0.000 0.000 0.277 252 G C -0.320 174.659 174.900 0.132 0.000 1.580 252 G CA 0.303 45.417 45.100 0.023 0.000 1.109 252 G HN 0.574 nan 8.290 nan 0.000 0.695 253 F N -1.101 118.885 119.950 0.060 0.000 2.686 253 F HA 0.798 5.326 4.527 0.000 0.000 0.311 253 F C -0.629 175.213 175.800 0.069 0.000 1.128 253 F CA -1.631 56.398 58.000 0.048 0.000 0.946 253 F CB 1.322 40.333 39.000 0.018 0.000 1.336 253 F HN 0.460 nan 8.300 nan 0.000 0.457 254 V N 2.817 123.003 119.914 0.453 0.000 2.385 254 V HA 0.130 4.250 4.120 0.000 0.000 0.269 254 V C -0.986 175.396 176.094 0.480 0.000 1.043 254 V CA -0.429 62.067 62.300 0.328 0.000 0.906 254 V CB 0.491 32.428 31.823 0.191 0.000 0.995 254 V HN 0.690 nan 8.190 nan 0.000 0.467 255 Y N 6.460 126.957 120.300 0.329 0.000 2.585 255 Y HA 0.406 4.956 4.550 0.000 0.000 0.354 255 Y C -0.143 175.829 175.900 0.120 0.000 1.024 255 Y CA -1.160 57.138 58.100 0.330 0.000 1.321 255 Y CB 0.898 39.522 38.460 0.274 0.000 1.151 255 Y HN 0.586 nan 8.280 nan 0.000 0.525 256 L N 7.185 128.601 121.223 0.320 0.000 2.278 256 L HA 0.405 4.745 4.340 0.000 0.000 0.287 256 L C -0.967 176.021 176.870 0.197 0.000 1.072 256 L CA -0.217 54.734 54.840 0.186 0.000 0.819 256 L CB 0.437 42.551 42.059 0.092 0.000 1.176 256 L HN 0.318 nan 8.230 nan 0.000 0.435 257 V N 5.458 125.393 119.914 0.036 0.000 2.455 257 V HA 0.135 4.255 4.120 0.000 0.000 0.273 257 V C 1.451 177.455 176.094 -0.150 0.000 1.045 257 V CA 0.477 62.647 62.300 -0.217 0.000 0.976 257 V CB 0.910 32.382 31.823 -0.584 0.000 0.993 257 V HN 1.030 nan 8.190 nan 0.000 0.475 258 S N 4.128 119.785 115.700 -0.072 0.000 2.474 258 S HA 0.006 4.476 4.470 0.000 0.000 0.235 258 S C 0.503 175.097 174.600 -0.009 0.000 0.997 258 S CA 0.756 58.961 58.200 0.008 0.000 0.949 258 S CB -0.307 62.949 63.200 0.093 0.000 0.766 258 S HN 1.014 nan 8.310 nan 0.000 0.517 259 V N -2.738 117.139 119.914 -0.061 0.000 3.232 259 V HA 0.572 4.692 4.120 0.000 0.000 0.303 259 V C -1.534 174.530 176.094 -0.050 0.000 1.311 259 V CA -1.413 60.879 62.300 -0.013 0.000 1.061 259 V CB 1.590 33.459 31.823 0.076 0.000 1.085 259 V HN 0.047 nan 8.190 nan 0.000 0.447 260 N N 1.615 120.313 118.700 -0.004 0.000 2.801 260 N HA 0.726 5.466 4.740 0.000 0.000 0.235 260 N C 0.134 175.677 175.510 0.055 0.000 1.069 260 N CA 0.822 53.874 53.050 0.003 0.000 0.946 260 N CB 1.252 39.740 38.487 0.002 0.000 1.212 260 N HN 1.299 nan 8.380 nan 0.000 0.509 261 G N -0.741 108.121 108.800 0.102 0.000 2.450 261 G HA2 0.313 4.273 3.960 0.000 0.000 0.273 261 G HA3 0.313 4.273 3.960 0.000 0.000 0.273 261 G C -1.107 173.939 174.900 0.244 0.000 1.221 261 G CA -0.348 44.841 45.100 0.148 0.000 0.900 261 G HN 0.187 nan 8.290 nan 0.000 0.483 262 V N -1.092 118.942 119.914 0.201 0.000 2.975 262 V HA 0.859 4.980 4.120 0.000 0.000 0.318 262 V C 0.929 177.025 176.094 0.003 0.000 1.077 262 V CA 0.171 62.560 62.300 0.147 0.000 1.000 262 V CB 0.928 32.788 31.823 0.062 0.000 1.066 262 V HN 1.586 nan 8.190 nan 0.000 0.452 263 T N -0.589 113.717 114.554 -0.412 0.000 2.855 263 T HA 0.592 4.942 4.350 0.000 0.000 0.314 263 T C 0.453 175.010 174.700 -0.239 0.000 1.077 263 T CA 0.435 62.114 62.100 -0.701 0.000 1.095 263 T CB 0.506 68.888 68.868 -0.811 0.000 0.987 263 T HN 2.650 nan 8.240 nan 0.000 0.546 264 G N 1.477 110.183 108.800 -0.156 0.000 2.326 264 G HA2 0.358 4.318 3.960 0.000 0.000 0.413 264 G HA3 0.358 4.318 3.960 0.000 0.000 0.413 264 G C -3.232 171.681 174.900 0.023 0.000 1.444 264 G CA -1.032 44.044 45.100 -0.040 0.000 1.002 264 G HN 0.794 nan 8.290 nan 0.000 0.649 270 N N 5.839 124.548 118.700 0.015 0.000 2.386 270 N HA 0.071 4.811 4.740 0.000 0.000 0.273 270 N C -1.366 174.154 175.510 0.016 0.000 1.331 270 N CA -0.839 52.223 53.050 0.019 0.000 0.891 270 N CB 1.602 40.101 38.487 0.020 0.000 1.139 270 N HN 0.352 nan 8.380 nan 0.000 0.487 271 P HA -0.194 nan 4.420 nan 0.000 0.218 271 P C 0.686 177.954 177.300 -0.053 0.000 1.154 271 P CA 2.057 65.153 63.100 -0.008 0.000 0.872 271 P CB 0.212 31.907 31.700 -0.008 0.000 0.790 272 R N -0.258 120.207 120.500 -0.058 0.000 2.480 272 R HA 0.284 4.624 4.340 0.000 0.000 0.277 272 R C 1.690 177.924 176.300 -0.111 0.000 1.008 272 R CA 0.439 56.480 56.100 -0.098 0.000 1.090 272 R CB -1.663 28.594 30.300 -0.072 0.000 1.234 272 R HN 0.160 nan 8.270 nan 0.000 0.549 273 V N 0.039 119.902 119.914 -0.085 0.000 2.490 273 V HA -0.249 3.871 4.120 0.000 0.000 0.250 273 V C 2.213 178.229 176.094 -0.130 0.000 1.061 273 V CA 2.722 64.999 62.300 -0.038 0.000 1.064 273 V CB 0.134 32.012 31.823 0.091 0.000 0.670 273 V HN 0.774 nan 8.190 nan 0.000 0.461 274 E N -0.287 119.661 120.200 -0.420 0.000 2.051 274 E HA -0.228 4.122 4.350 0.000 0.000 0.192 274 E C 2.363 178.744 176.600 -0.366 0.000 0.991 274 E CA 1.529 57.500 56.400 -0.716 0.000 0.799 274 E CB -0.345 28.524 29.700 -1.384 0.000 0.748 274 E HN 0.684 nan 8.360 nan 0.000 0.449 275 S N -0.102 115.428 115.700 -0.283 0.000 2.383 275 S HA -0.187 4.283 4.470 0.000 0.000 0.229 275 S C 2.331 176.865 174.600 -0.109 0.000 1.030 275 S CA 1.538 59.634 58.200 -0.173 0.000 1.002 275 S CB -0.660 62.458 63.200 -0.136 0.000 0.829 275 S HN 0.377 nan 8.310 nan 0.000 0.467 276 L N 1.317 122.486 121.223 -0.091 0.000 2.083 276 L HA 0.173 4.513 4.340 0.000 0.000 0.209 276 L C 2.577 179.432 176.870 -0.026 0.000 1.083 276 L CA 2.094 56.906 54.840 -0.048 0.000 0.752 276 L CB -1.654 40.386 42.059 -0.033 0.000 0.899 276 L HN 0.598 nan 8.230 nan 0.000 0.433 277 I N -0.176 120.380 120.570 -0.022 0.000 2.113 277 I HA -0.297 3.873 4.170 0.000 0.000 0.238 277 I C 3.341 179.460 176.117 0.004 0.000 1.070 277 I CA 1.715 63.024 61.300 0.015 0.000 1.332 277 I CB -1.060 36.975 38.000 0.058 0.000 1.044 277 I HN 0.568 nan 8.210 nan 0.000 0.402 278 Q N 1.197 120.985 119.800 -0.020 0.000 2.077 278 Q HA -0.323 4.017 4.340 0.000 0.000 0.206 278 Q C 2.287 178.279 176.000 -0.014 0.000 0.989 278 Q CA 2.754 58.546 55.803 -0.018 0.000 0.853 278 Q CB -1.822 26.890 28.738 -0.044 0.000 0.907 278 Q HN 0.698 nan 8.270 nan 0.000 0.418 279 E N -0.345 119.840 120.200 -0.024 0.000 2.267 279 E HA 0.041 4.391 4.350 0.000 0.000 0.197 279 E C 2.145 178.741 176.600 -0.007 0.000 0.998 279 E CA 1.447 57.836 56.400 -0.019 0.000 0.830 279 E CB -0.608 29.076 29.700 -0.026 0.000 0.751 279 E HN 0.611 nan 8.360 nan 0.000 0.491 280 V N -0.117 119.798 119.914 0.002 0.000 2.685 280 V HA 0.074 4.194 4.120 0.000 0.000 0.244 280 V C 2.912 179.018 176.094 0.021 0.000 1.054 280 V CA 1.827 64.135 62.300 0.014 0.000 1.076 280 V CB 0.299 32.137 31.823 0.025 0.000 0.725 280 V HN 0.672 nan 8.190 nan 0.000 0.467 281 K N 0.597 121.010 120.400 0.021 0.000 2.186 281 K HA 0.033 4.353 4.320 0.000 0.000 0.202 281 K C 2.021 178.631 176.600 0.018 0.000 1.052 281 K CA 1.325 57.627 56.287 0.025 0.000 0.965 281 K CB -0.933 31.583 32.500 0.027 0.000 0.746 281 K HN 0.536 nan 8.250 nan 0.000 0.457 282 K N 1.184 121.590 120.400 0.010 0.000 2.699 282 K HA 0.317 4.637 4.320 0.000 0.000 0.205 282 K C 1.311 177.914 176.600 0.006 0.000 1.008 282 K CA 1.187 57.477 56.287 0.006 0.000 1.100 282 K CB -1.273 31.227 32.500 -0.001 0.000 0.878 282 K HN 1.035 nan 8.250 nan 0.000 0.496 283 V N -6.023 113.897 119.914 0.011 0.000 3.623 283 V HA 0.342 4.462 4.120 0.000 0.000 0.283 283 V C 0.145 176.249 176.094 0.017 0.000 1.643 283 V CA 0.408 62.714 62.300 0.010 0.000 1.121 283 V CB 0.210 32.036 31.823 0.005 0.000 0.933 283 V HN 0.293 nan 8.190 nan 0.000 0.420 284 T N -0.243 114.325 114.554 0.024 0.000 2.841 284 T HA 0.548 4.898 4.350 0.000 0.000 0.296 284 T C -0.562 174.159 174.700 0.036 0.000 1.166 284 T CA 0.027 62.146 62.100 0.032 0.000 1.007 284 T CB 2.223 71.117 68.868 0.042 0.000 1.253 284 T HN 0.092 nan 8.240 nan 0.000 0.511 285 N N 0.574 119.299 118.700 0.041 0.000 2.171 285 N HA 0.244 4.984 4.740 0.000 0.000 0.212 285 N C -0.445 175.096 175.510 0.052 0.000 1.184 285 N CA -0.045 53.030 53.050 0.042 0.000 0.888 285 N CB 0.522 39.032 38.487 0.038 0.000 1.038 285 N HN 0.428 nan 8.380 nan 0.000 0.517 286 K N 1.371 121.810 120.400 0.064 0.000 2.185 286 K HA 0.365 4.685 4.320 0.000 0.000 0.271 286 K C -2.382 174.272 176.600 0.089 0.000 1.013 286 K CA -1.595 54.743 56.287 0.083 0.000 0.943 286 K CB 0.270 32.829 32.500 0.099 0.000 0.998 286 K HN -0.073 nan 8.250 nan 0.000 0.468 287 P HA 0.035 nan 4.420 nan 0.000 0.268 287 P C -0.798 176.563 177.300 0.100 0.000 1.208 287 P CA -0.233 62.918 63.100 0.085 0.000 0.777 287 P CB 0.503 32.260 31.700 0.095 0.000 0.875 288 V N 1.516 121.450 119.914 0.034 0.000 2.483 288 V HA 0.678 4.798 4.120 0.000 0.000 0.297 288 V C -0.095 175.946 176.094 -0.087 0.000 1.027 288 V CA -0.724 61.592 62.300 0.027 0.000 0.855 288 V CB 1.473 33.321 31.823 0.041 0.000 0.995 288 V HN 0.667 nan 8.190 nan 0.000 0.424 289 A N 4.271 126.985 122.820 -0.177 0.000 2.342 289 A HA 0.916 5.236 4.320 0.000 0.000 0.323 289 A C -0.470 176.963 177.584 -0.252 0.000 1.125 289 A CA -0.616 51.200 52.037 -0.367 0.000 0.785 289 A CB 1.856 20.299 19.000 -0.928 0.000 1.221 289 A HN 1.468 nan 8.150 nan 0.000 0.463 290 V N 0.567 120.382 119.914 -0.165 0.000 2.630 290 V HA 1.009 5.129 4.120 0.000 0.000 0.305 290 V C 0.192 176.273 176.094 -0.021 0.000 1.046 290 V CA 0.360 62.636 62.300 -0.040 0.000 0.934 290 V CB 1.251 33.100 31.823 0.043 0.000 1.003 290 V HN 1.569 nan 8.190 nan 0.000 0.451 291 G N 1.604 110.518 108.800 0.189 0.000 2.708 291 G HA2 0.768 4.728 3.960 0.000 0.000 0.289 291 G HA3 0.768 4.728 3.960 0.000 0.000 0.289 291 G C -1.364 173.906 174.900 0.618 0.000 1.416 291 G CA -0.854 44.490 45.100 0.408 0.000 0.829 291 G HN 1.227 nan 8.290 nan 0.000 0.480 292 F N -1.045 119.002 119.950 0.161 0.000 2.157 292 F HA 0.173 4.700 4.527 0.000 0.000 0.523 292 F C 1.383 177.233 175.800 0.084 0.000 1.292 292 F CA 1.166 59.227 58.000 0.102 0.000 1.678 292 F CB -0.959 38.090 39.000 0.081 0.000 2.692 292 F HN 2.162 nan 8.300 nan 0.000 0.722 293 G N 1.815 110.724 108.800 0.181 0.000 2.812 293 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 293 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 293 G C 0.155 175.162 174.900 0.178 0.000 1.275 293 G CA -0.332 44.854 45.100 0.143 0.000 0.769 293 G HN 1.144 nan 8.290 nan 0.000 0.527 294 I N 3.288 123.975 120.570 0.196 0.000 3.311 294 I HA 0.062 4.232 4.170 0.000 0.000 0.304 294 I C 1.596 177.879 176.117 0.276 0.000 1.245 294 I CA 2.017 63.468 61.300 0.251 0.000 1.369 294 I CB -0.750 37.367 38.000 0.194 0.000 1.433 294 I HN 0.754 nan 8.210 nan 0.000 0.525 295 S N 4.802 120.715 115.700 0.355 0.000 2.918 295 S HA 0.223 4.693 4.470 0.000 0.000 0.264 295 S C 0.538 175.231 174.600 0.154 0.000 1.078 295 S CA -0.510 57.837 58.200 0.244 0.000 0.918 295 S CB 0.775 64.084 63.200 0.181 0.000 0.882 295 S HN 0.549 nan 8.310 nan 0.000 0.466 296 K N 1.662 122.002 120.400 -0.100 0.000 2.156 296 K HA 0.529 4.849 4.320 0.000 0.000 0.250 296 K C -2.379 174.086 176.600 -0.225 0.000 0.955 296 K CA -2.466 53.670 56.287 -0.251 0.000 0.855 296 K CB 1.200 33.393 32.500 -0.512 0.000 1.101 296 K HN -0.180 nan 8.250 nan 0.000 0.434 297 P HA -0.242 nan 4.420 nan 0.000 0.216 297 P C 0.856 178.092 177.300 -0.107 0.000 1.153 297 P CA 1.295 64.337 63.100 -0.098 0.000 0.858 297 P CB 0.321 31.977 31.700 -0.074 0.000 0.789 298 E N -0.994 119.127 120.200 -0.132 0.000 2.268 298 E HA -0.199 4.151 4.350 0.000 0.000 0.195 298 E C 1.695 178.309 176.600 0.024 0.000 0.995 298 E CA 1.433 57.794 56.400 -0.065 0.000 0.836 298 E CB -0.864 28.813 29.700 -0.039 0.000 0.763 298 E HN 0.464 nan 8.360 nan 0.000 0.491 299 H N -1.376 117.672 119.070 -0.036 0.000 2.357 299 H HA -0.034 4.522 4.556 0.000 0.000 0.301 299 H C 1.912 177.191 175.328 -0.081 0.000 1.082 299 H CA 1.187 57.215 56.048 -0.033 0.000 1.342 299 H CB 0.430 30.206 29.762 0.023 0.000 1.389 299 H HN 0.063 nan 8.280 nan 0.000 0.511 300 V N 0.808 120.747 119.914 0.042 0.000 2.488 300 V HA -0.141 3.979 4.120 0.000 0.000 0.246 300 V C 1.865 177.885 176.094 -0.123 0.000 1.046 300 V CA 1.289 63.563 62.300 -0.042 0.000 1.053 300 V CB -0.223 31.564 31.823 -0.061 0.000 0.679 300 V HN 0.154 nan 8.190 nan 0.000 0.458 301 K N -0.236 120.086 120.400 -0.129 0.000 2.643 301 K HA -0.097 4.223 4.320 0.000 0.000 0.193 301 K C 1.640 178.088 176.600 -0.253 0.000 1.027 301 K CA 0.778 56.967 56.287 -0.163 0.000 1.033 301 K CB -0.071 32.354 32.500 -0.126 0.000 0.827 301 K HN 0.600 nan 8.250 nan 0.000 0.500 302 Q N -1.132 118.456 119.800 -0.354 0.000 2.474 302 Q HA 0.291 4.631 4.340 0.000 0.000 0.191 302 Q C 1.399 176.774 176.000 -1.042 0.000 0.700 302 Q CA 0.026 55.396 55.803 -0.722 0.000 0.849 302 Q CB 0.007 28.367 28.738 -0.630 0.000 1.232 302 Q HN 0.233 nan 8.270 nan 0.000 0.563 303 I N 1.705 121.892 120.570 -0.639 0.000 2.381 303 I HA -0.334 3.836 4.170 0.000 0.000 0.255 303 I C 2.123 178.156 176.117 -0.139 0.000 1.140 303 I CA 1.335 62.501 61.300 -0.223 0.000 1.404 303 I CB -0.401 37.607 38.000 0.013 0.000 1.075 303 I HN 0.362 nan 8.210 nan 0.000 0.433 304 A N 0.306 122.998 122.820 -0.214 0.000 1.854 304 A HA -0.208 4.112 4.320 0.000 0.000 0.214 304 A C 2.206 179.709 177.584 -0.135 0.000 1.192 304 A CA 1.115 53.074 52.037 -0.129 0.000 0.611 304 A CB -0.615 18.308 19.000 -0.127 0.000 0.832 304 A HN 0.428 nan 8.150 nan 0.000 0.442 305 Q N -1.304 118.334 119.800 -0.271 0.000 2.376 305 Q HA -0.187 4.153 4.340 0.000 0.000 0.211 305 Q C 0.861 176.834 176.000 -0.045 0.000 0.986 305 Q CA 1.005 56.680 55.803 -0.213 0.000 0.886 305 Q CB -0.149 28.395 28.738 -0.323 0.000 0.927 305 Q HN 0.904 nan 8.270 nan 0.000 0.457 306 W N -0.968 120.329 121.300 -0.005 0.000 3.316 306 W HA 0.330 4.990 4.660 0.000 0.000 0.327 306 W C 1.143 177.657 176.519 -0.007 0.000 1.232 306 W CA 0.687 58.029 57.345 -0.005 0.000 1.805 306 W CB 0.373 29.831 29.460 -0.003 0.000 1.090 306 W HN 0.298 nan 8.180 nan 0.000 0.654 307 G N 0.010 108.907 108.800 0.163 0.000 2.278 307 G HA2 -0.131 3.830 3.960 0.000 0.000 0.210 307 G HA3 -0.131 3.830 3.960 0.000 0.000 0.210 307 G C 0.624 175.560 174.900 0.059 0.000 1.000 307 G CA -0.364 44.793 45.100 0.096 0.000 0.635 307 G HN 0.355 nan 8.290 nan 0.000 0.495 308 A N 1.378 124.240 122.820 0.069 0.000 2.532 308 A HA 0.373 4.693 4.320 0.000 0.000 0.269 308 A C 1.219 178.791 177.584 -0.022 0.000 1.079 308 A CA 1.174 53.224 52.037 0.021 0.000 0.800 308 A CB -0.061 18.953 19.000 0.024 0.000 1.000 308 A HN 0.363 nan 8.150 nan 0.000 0.522 309 D N 1.959 122.337 120.400 -0.037 0.000 2.392 309 D HA 0.102 4.742 4.640 0.000 0.000 0.228 309 D C 0.879 177.120 176.300 -0.100 0.000 1.003 309 D CA 1.631 55.599 54.000 -0.053 0.000 0.917 309 D CB 0.189 40.965 40.800 -0.041 0.000 0.890 309 D HN 0.771 nan 8.370 nan 0.000 0.532 310 G N -0.291 108.429 108.800 -0.134 0.000 2.579 310 G HA2 0.434 4.394 3.960 0.000 0.000 0.292 310 G HA3 0.434 4.394 3.960 0.000 0.000 0.292 310 G C -1.468 173.333 174.900 -0.165 0.000 1.484 310 G CA -0.559 44.435 45.100 -0.177 0.000 0.813 310 G HN 0.073 nan 8.290 nan 0.000 0.515 311 V N -1.332 118.517 119.914 -0.108 0.000 2.638 311 V HA 0.832 4.952 4.120 0.000 0.000 0.306 311 V C -0.864 175.212 176.094 -0.030 0.000 1.052 311 V CA -1.175 61.090 62.300 -0.058 0.000 0.885 311 V CB 1.378 33.206 31.823 0.009 0.000 0.999 311 V HN 0.635 nan 8.190 nan 0.000 0.424 312 I N 5.689 126.230 120.570 -0.048 0.000 2.353 312 I HA 0.567 4.737 4.170 0.000 0.000 0.293 312 I C -0.030 176.170 176.117 0.139 0.000 0.992 312 I CA -0.362 60.951 61.300 0.022 0.000 1.268 312 I CB 1.403 39.398 38.000 -0.009 0.000 1.387 312 I HN 0.569 nan 8.210 nan 0.000 0.478 313 I N 5.197 125.877 120.570 0.183 0.000 2.468 313 I HA 0.434 4.604 4.170 0.000 0.000 0.284 313 I C 0.635 176.905 176.117 0.254 0.000 1.038 313 I CA -0.144 61.290 61.300 0.222 0.000 1.083 313 I CB 1.763 39.920 38.000 0.261 0.000 1.223 313 I HN 0.752 nan 8.210 nan 0.000 0.443 314 G N 2.621 111.557 108.800 0.228 0.000 2.732 314 G HA2 -0.066 3.895 3.960 0.000 0.000 0.206 314 G HA3 -0.066 3.895 3.960 0.000 0.000 0.206 314 G C 1.361 176.428 174.900 0.278 0.000 1.253 314 G CA 0.789 46.086 45.100 0.329 0.000 0.796 314 G HN 0.543 nan 8.290 nan 0.000 0.616 315 S N 1.279 117.065 115.700 0.144 0.000 2.419 315 S HA 0.272 4.742 4.470 0.000 0.000 0.235 315 S C 1.545 176.212 174.600 0.111 0.000 1.019 315 S CA 0.937 59.200 58.200 0.105 0.000 0.982 315 S CB -0.404 62.815 63.200 0.032 0.000 0.789 315 S HN 0.740 nan 8.310 nan 0.000 0.490 319 R N 0.527 121.053 120.500 0.044 0.000 2.193 319 R HA -0.132 4.208 4.340 0.000 0.000 0.229 319 R C 1.876 178.170 176.300 -0.010 0.000 1.110 319 R CA 1.687 57.789 56.100 0.003 0.000 0.988 319 R CB 0.165 30.448 30.300 -0.029 0.000 0.871 319 R HN 0.518 nan 8.270 nan 0.000 0.458 320 Q N 0.460 120.264 119.800 0.007 0.000 2.107 320 Q HA -0.053 4.287 4.340 0.000 0.000 0.195 320 Q C 2.214 178.231 176.000 0.027 0.000 0.964 320 Q CA 1.150 56.961 55.803 0.013 0.000 0.833 320 Q CB -0.123 28.648 28.738 0.056 0.000 0.910 320 Q HN 0.469 nan 8.270 nan 0.000 0.465 321 L N -2.987 118.258 121.223 0.038 0.000 2.558 321 L HA 0.419 4.759 4.340 0.000 0.000 0.225 321 L C 1.574 178.454 176.870 0.016 0.000 1.128 321 L CA 1.039 55.895 54.840 0.026 0.000 0.868 321 L CB -0.256 41.817 42.059 0.023 0.000 1.006 321 L HN 0.040 nan 8.230 nan 0.000 0.454 322 G N -0.378 108.432 108.800 0.016 0.000 2.748 322 G HA2 0.127 4.087 3.960 0.000 0.000 0.204 322 G HA3 0.127 4.087 3.960 0.000 0.000 0.204 322 G C 0.701 175.606 174.900 0.010 0.000 1.095 322 G CA -0.150 44.958 45.100 0.013 0.000 0.775 322 G HN 0.404 nan 8.290 nan 0.000 0.531 323 E N 0.671 120.875 120.200 0.007 0.000 3.105 323 E HA 0.557 4.907 4.350 0.000 0.000 0.219 323 E C 0.288 176.887 176.600 -0.002 0.000 1.064 323 E CA -0.447 55.953 56.400 0.001 0.000 1.342 323 E CB 1.166 30.865 29.700 -0.002 0.000 1.295 323 E HN 0.334 nan 8.360 nan 0.000 0.438 324 A N 0.314 123.134 122.820 0.001 0.000 2.889 324 A HA 0.772 5.092 4.320 0.000 0.000 0.235 324 A C 1.191 178.775 177.584 0.001 0.000 1.307 324 A CA 0.099 52.136 52.037 0.000 0.000 0.917 324 A CB 0.257 19.260 19.000 0.004 0.000 1.546 324 A HN 0.266 nan 8.150 nan 0.000 0.472 325 A N -0.934 121.887 122.820 0.001 0.000 1.929 325 A HA 0.398 4.718 4.320 0.000 0.000 0.216 325 A C 1.140 178.725 177.584 0.002 0.000 1.176 325 A CA 2.105 54.143 52.037 0.002 0.000 0.628 325 A CB -0.696 18.305 19.000 0.002 0.000 0.816 325 A HN 2.228 nan 8.150 nan 0.000 0.444 326 S N -4.489 111.213 115.700 0.004 0.000 2.656 326 S HA 0.420 4.890 4.470 0.000 0.000 0.265 326 S C -2.791 171.813 174.600 0.005 0.000 1.132 326 S CA -0.342 57.860 58.200 0.004 0.000 0.819 326 S CB 0.485 63.687 63.200 0.003 0.000 1.119 326 S HN -0.118 nan 8.310 nan 0.000 0.476 327 P HA -0.103 nan 4.420 nan 0.000 0.212 327 P C 2.052 179.356 177.300 0.007 0.000 1.174 327 P CA 3.280 66.383 63.100 0.005 0.000 0.934 327 P CB -0.519 31.183 31.700 0.003 0.000 0.791 328 K N -0.743 119.661 120.400 0.006 0.000 2.107 328 K HA -0.311 4.009 4.320 0.000 0.000 0.211 328 K C 2.364 178.969 176.600 0.009 0.000 1.049 328 K CA 3.022 59.314 56.287 0.007 0.000 0.927 328 K CB -2.248 30.256 32.500 0.006 0.000 0.714 328 K HN 0.393 nan 8.250 nan 0.000 0.452 329 Q N -0.289 119.516 119.800 0.009 0.000 2.016 329 Q HA 0.120 4.460 4.340 0.000 0.000 0.200 329 Q C 2.899 178.907 176.000 0.014 0.000 0.978 329 Q CA 2.027 57.836 55.803 0.010 0.000 0.833 329 Q CB -1.472 27.270 28.738 0.007 0.000 0.895 329 Q HN 0.843 nan 8.270 nan 0.000 0.427 330 G N 0.927 109.735 108.800 0.013 0.000 2.514 330 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 330 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 330 G C 1.720 176.636 174.900 0.027 0.000 1.198 330 G CA 1.247 46.358 45.100 0.018 0.000 0.780 330 G HN 0.536 nan 8.290 nan 0.000 0.565 331 L N 0.655 121.890 121.223 0.021 0.000 2.051 331 L HA -0.185 4.156 4.340 0.000 0.000 0.214 331 L C 3.628 180.517 176.870 0.032 0.000 1.076 331 L CA 1.960 56.815 54.840 0.024 0.000 0.758 331 L CB -0.716 41.353 42.059 0.016 0.000 0.890 331 L HN 0.399 nan 8.230 nan 0.000 0.433 332 R N 0.397 120.913 120.500 0.028 0.000 2.066 332 R HA -0.102 4.238 4.340 0.000 0.000 0.232 332 R C 2.549 178.874 176.300 0.043 0.000 1.131 332 R CA 1.909 58.027 56.100 0.030 0.000 0.955 332 R CB -1.698 28.614 30.300 0.021 0.000 0.851 332 R HN 0.474 nan 8.270 nan 0.000 0.432 333 R N 0.059 120.584 120.500 0.042 0.000 2.070 333 R HA 0.181 4.521 4.340 0.000 0.000 0.233 333 R C 3.037 179.399 176.300 0.102 0.000 1.137 333 R CA 2.578 58.710 56.100 0.054 0.000 0.945 333 R CB -1.909 28.409 30.300 0.030 0.000 0.845 333 R HN 0.982 nan 8.270 nan 0.000 0.430 334 L N 0.635 121.919 121.223 0.101 0.000 2.017 334 L HA -0.062 4.278 4.340 0.000 0.000 0.208 334 L C 2.558 179.513 176.870 0.142 0.000 1.073 334 L CA 2.865 57.796 54.840 0.151 0.000 0.745 334 L CB -1.255 40.866 42.059 0.103 0.000 0.894 334 L HN 0.676 nan 8.230 nan 0.000 0.432 335 E N -0.831 119.422 120.200 0.089 0.000 2.051 335 E HA -0.269 4.082 4.350 0.000 0.000 0.192 335 E C 2.216 178.854 176.600 0.064 0.000 0.991 335 E CA 1.493 57.932 56.400 0.065 0.000 0.799 335 E CB -0.074 29.652 29.700 0.044 0.000 0.748 335 E HN 0.788 nan 8.360 nan 0.000 0.449 336 E N -0.111 120.134 120.200 0.074 0.000 2.033 336 E HA -0.217 4.133 4.350 0.000 0.000 0.199 336 E C 2.115 178.773 176.600 0.098 0.000 1.011 336 E CA 1.344 57.786 56.400 0.070 0.000 0.815 336 E CB -0.506 29.236 29.700 0.071 0.000 0.755 336 E HN 0.317 nan 8.360 nan 0.000 0.451 337 Y N 0.929 121.233 120.300 0.007 0.000 2.181 337 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 337 Y C 2.088 177.994 175.900 0.010 0.000 1.146 337 Y CA 1.608 59.710 58.100 0.004 0.000 1.164 337 Y CB -0.742 37.728 38.460 0.016 0.000 0.982 337 Y HN 0.068 nan 8.280 nan 0.000 0.515 338 A N 0.833 123.585 122.820 -0.113 0.000 1.883 338 A HA -0.250 4.070 4.320 0.000 0.000 0.217 338 A C 2.343 179.811 177.584 -0.194 0.000 1.186 338 A CA 2.091 54.045 52.037 -0.139 0.000 0.624 338 A CB -0.733 18.317 19.000 0.084 0.000 0.822 338 A HN 0.555 nan 8.150 nan 0.000 0.444 339 R N -0.284 120.153 120.500 -0.105 0.000 2.105 339 R HA -0.047 4.293 4.340 0.000 0.000 0.239 339 R C 1.576 177.760 176.300 -0.193 0.000 1.135 339 R CA 0.515 56.546 56.100 -0.115 0.000 0.967 339 R CB -0.687 29.583 30.300 -0.050 0.000 0.861 339 R HN 0.529 nan 8.270 nan 0.000 0.442 343 N N 1.180 119.724 118.700 -0.260 0.000 2.205 343 N HA -0.131 4.609 4.740 0.000 0.000 0.186 343 N C 0.752 176.169 175.510 -0.156 0.000 1.015 343 N CA 1.573 54.523 53.050 -0.168 0.000 0.862 343 N CB -0.053 38.355 38.487 -0.131 0.000 0.986 343 N HN 0.221 nan 8.380 nan 0.000 0.429 344 A N 0.315 123.023 122.820 -0.188 0.000 2.543 344 A HA 0.474 4.794 4.320 0.000 0.000 0.258 344 A C 0.633 178.125 177.584 -0.152 0.000 1.391 344 A CA 0.250 52.194 52.037 -0.155 0.000 1.066 344 A CB -0.791 18.117 19.000 -0.152 0.000 0.972 344 A HN 0.501 nan 8.150 nan 0.000 0.560 345 L N -0.565 120.571 121.223 -0.145 0.000 2.613 345 L HA 0.555 4.895 4.340 0.000 0.000 0.275 345 L C -2.381 174.435 176.870 -0.090 0.000 1.453 345 L CA -1.033 53.734 54.840 -0.122 0.000 0.725 345 L CB -0.884 41.093 42.059 -0.137 0.000 1.013 345 L HN 0.348 nan 8.230 nan 0.000 0.520 346 P HA 0.000 nan 4.420 nan 0.000 0.216 346 P CA 0.000 63.065 63.100 -0.059 0.000 0.800 346 P CB 0.000 31.667 31.700 -0.055 0.000 0.726