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 3ied_1_A DATA FIRST_RESID 89 DATA SEQUENCE RENLYFQGSP VEKYNFKAEV NKVMDIIVNS LYTDKDVFLR ELISNASDAC DATA SEQUENCE DKKRIILENN KLIKDAEVXX XXXXXXXXXX XXXXXXXXXX XNDIKKLIIK DATA SEQUENCE IKPDKEKKTL TITDNGIGMD KSELINNLGT IAQSGTAKFL KQIEEGKADS DATA SEQUENCE NLIGQFGVGF YSSFLVSNRV EVYTKKEDQI YRWSSDLKGS FSVNEIKKYD DATA SEQUENCE QEYXXIKGSG TKIILHLKEE CDEYLEDYKL KELIKKYSEF IKFPIEIWS 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 89 R HA 0.000 nan 4.340 nan 0.000 0.208 89 R C 0.000 176.303 176.300 0.005 0.000 0.893 89 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 89 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 90 E N 1.729 121.928 120.200 -0.001 0.000 2.101 90 E HA 0.405 4.757 4.350 0.004 0.000 0.260 90 E C -1.404 175.202 176.600 0.009 0.000 0.897 90 E CA -0.906 55.498 56.400 0.007 0.000 0.744 90 E CB 1.151 30.848 29.700 -0.005 0.000 1.140 90 E HN 0.462 nan 8.360 nan 0.000 0.419 91 N N 2.268 120.998 118.700 0.049 0.000 2.430 91 N HA 0.361 5.104 4.740 0.004 0.000 0.292 91 N C -1.275 174.304 175.510 0.114 0.000 1.051 91 N CA -0.655 52.428 53.050 0.055 0.000 0.917 91 N CB 1.181 39.739 38.487 0.118 0.000 1.164 91 N HN 0.256 nan 8.380 nan 0.000 0.484 92 L N 2.634 123.852 121.223 -0.009 0.000 2.317 92 L HA 0.509 4.851 4.340 0.004 0.000 0.281 92 L C -1.512 175.330 176.870 -0.047 0.000 1.024 92 L CA -0.534 54.330 54.840 0.041 0.000 0.810 92 L CB 0.395 42.436 42.059 -0.029 0.000 1.240 92 L HN 0.534 nan 8.230 nan 0.000 0.427 93 Y N 4.087 124.424 120.300 0.062 0.000 2.524 93 Y HA 0.611 5.164 4.550 0.004 0.000 0.344 93 Y C -0.965 175.047 175.900 0.188 0.000 1.012 93 Y CA -0.522 57.634 58.100 0.093 0.000 1.068 93 Y CB 2.172 40.663 38.460 0.051 0.000 1.249 93 Y HN 0.487 nan 8.280 nan 0.000 0.468 94 F N 1.997 122.033 119.950 0.143 0.000 2.588 94 F HA 0.275 4.804 4.527 0.003 0.000 0.314 94 F C -0.243 175.626 175.800 0.115 0.000 1.134 94 F CA -1.037 57.026 58.000 0.105 0.000 0.961 94 F CB 1.630 40.667 39.000 0.061 0.000 1.239 94 F HN 0.692 nan 8.300 nan 0.000 0.448 95 Q N 4.035 123.565 119.800 -0.449 0.000 2.437 95 Q HA -0.239 4.103 4.340 0.004 0.000 0.274 95 Q C 1.027 177.010 176.000 -0.028 0.000 1.165 95 Q CA 1.285 56.935 55.803 -0.255 0.000 0.925 95 Q CB -1.586 27.031 28.738 -0.201 0.000 1.327 95 Q HN 1.457 nan 8.270 nan 0.000 0.505 96 G N -2.081 106.744 108.800 0.042 0.000 2.176 96 G HA2 -0.252 3.710 3.960 0.004 0.000 0.232 96 G HA3 -0.252 3.710 3.960 0.004 0.000 0.232 96 G C 0.039 175.063 174.900 0.206 0.000 0.986 96 G CA 0.055 45.212 45.100 0.094 0.000 0.643 96 G HN 0.382 nan 8.290 nan 0.000 0.522 97 S N 1.256 117.093 115.700 0.229 0.000 2.568 97 S HA 0.740 5.212 4.470 0.004 0.000 0.293 97 S C -2.828 171.770 174.600 -0.003 0.000 1.089 97 S CA -1.131 57.173 58.200 0.172 0.000 0.945 97 S CB 2.912 66.168 63.200 0.094 0.000 1.077 97 S HN 0.125 nan 8.310 nan 0.000 0.485 98 P HA 0.161 nan 4.420 nan 0.000 0.267 98 P C -1.117 176.021 177.300 -0.270 0.000 1.200 98 P CA -0.275 62.418 63.100 -0.677 0.000 0.772 98 P CB 0.333 31.737 31.700 -0.493 0.000 0.855 99 V N 3.564 123.323 119.914 -0.258 0.000 2.370 99 V HA 0.189 4.311 4.120 0.004 0.000 0.279 99 V C 0.415 176.395 176.094 -0.189 0.000 1.029 99 V CA -0.298 61.919 62.300 -0.138 0.000 0.870 99 V CB 0.880 32.640 31.823 -0.104 0.000 0.984 99 V HN 0.481 nan 8.190 nan 0.000 0.451 100 E N 4.195 124.296 120.200 -0.166 0.000 2.115 100 E HA 0.351 4.704 4.350 0.004 0.000 0.282 100 E C -0.411 175.903 176.600 -0.477 0.000 0.987 100 E CA -0.475 55.736 56.400 -0.315 0.000 0.797 100 E CB 1.647 31.234 29.700 -0.188 0.000 1.086 100 E HN 0.499 nan 8.360 nan 0.000 0.397 101 K N 3.643 123.667 120.400 -0.628 0.000 2.159 101 K HA 0.316 4.638 4.320 0.004 0.000 0.266 101 K C -1.477 174.551 176.600 -0.955 0.000 0.975 101 K CA -0.478 55.421 56.287 -0.647 0.000 0.865 101 K CB 0.681 32.924 32.500 -0.428 0.000 1.087 101 K HN 0.404 nan 8.250 nan 0.000 0.446 102 Y N 1.647 121.454 120.300 -0.820 0.000 2.462 102 Y HA 0.315 4.867 4.550 0.004 0.000 0.346 102 Y C -0.063 175.371 175.900 -0.776 0.000 0.976 102 Y CA -1.123 56.486 58.100 -0.819 0.000 1.044 102 Y CB 1.821 39.611 38.460 -1.117 0.000 1.230 102 Y HN 0.577 nan 8.280 nan 0.000 0.455 103 N N 1.545 120.074 118.700 -0.285 0.000 2.498 103 N HA 0.307 5.050 4.740 0.004 0.000 0.287 103 N C -1.014 174.435 175.510 -0.102 0.000 1.097 103 N CA -0.438 52.486 53.050 -0.210 0.000 0.973 103 N CB 0.601 39.034 38.487 -0.090 0.000 1.153 103 N HN 0.341 nan 8.380 nan 0.000 0.472 104 F N 0.809 120.825 119.950 0.111 0.000 2.410 104 F HA 0.190 4.719 4.527 0.004 0.000 0.334 104 F C 1.373 177.203 175.800 0.050 0.000 1.134 104 F CA -0.376 57.697 58.000 0.122 0.000 1.227 104 F CB 0.438 39.494 39.000 0.092 0.000 1.194 104 F HN 0.085 nan 8.300 nan 0.000 0.571 105 K N 1.981 122.531 120.400 0.250 0.000 2.430 105 K HA 0.134 4.456 4.320 0.004 0.000 0.280 105 K C 0.919 177.575 176.600 0.094 0.000 1.063 105 K CA 0.288 56.647 56.287 0.121 0.000 1.071 105 K CB 0.284 32.828 32.500 0.074 0.000 0.899 105 K HN 0.780 nan 8.250 nan 0.000 0.473 106 A N 4.512 127.372 122.820 0.066 0.000 1.873 106 A HA -0.246 4.076 4.320 0.004 0.000 0.218 106 A C 1.891 179.479 177.584 0.007 0.000 1.193 106 A CA 1.428 53.491 52.037 0.043 0.000 0.629 106 A CB -0.203 18.812 19.000 0.024 0.000 0.826 106 A HN 0.787 nan 8.150 nan 0.000 0.447 107 E N -0.191 120.005 120.200 -0.005 0.000 2.038 107 E HA -0.157 4.196 4.350 0.004 0.000 0.195 107 E C 2.278 178.847 176.600 -0.052 0.000 1.000 107 E CA 1.590 57.973 56.400 -0.028 0.000 0.803 107 E CB -0.836 28.847 29.700 -0.028 0.000 0.750 107 E HN 0.435 nan 8.360 nan 0.000 0.448 108 V N 1.777 121.657 119.914 -0.056 0.000 2.332 108 V HA -0.290 3.832 4.120 0.004 0.000 0.248 108 V C 2.253 178.259 176.094 -0.148 0.000 1.055 108 V CA 2.082 64.320 62.300 -0.102 0.000 1.038 108 V CB -0.856 30.907 31.823 -0.101 0.000 0.651 108 V HN 0.324 nan 8.190 nan 0.000 0.450 109 N N 0.035 118.660 118.700 -0.125 0.000 2.149 109 N HA -0.268 4.474 4.740 0.004 0.000 0.188 109 N C 2.010 177.442 175.510 -0.131 0.000 1.019 109 N CA 1.444 54.392 53.050 -0.170 0.000 0.857 109 N CB -0.085 38.374 38.487 -0.047 0.000 0.997 109 N HN 0.522 nan 8.380 nan 0.000 0.426 110 K N 0.602 120.952 120.400 -0.084 0.000 2.032 110 K HA -0.138 4.185 4.320 0.004 0.000 0.209 110 K C 1.978 178.526 176.600 -0.087 0.000 1.048 110 K CA 1.768 58.014 56.287 -0.070 0.000 0.927 110 K CB -0.081 32.389 32.500 -0.051 0.000 0.712 110 K HN 0.226 nan 8.250 nan 0.000 0.441 111 V N -1.391 118.460 119.914 -0.105 0.000 2.591 111 V HA -0.110 4.012 4.120 0.004 0.000 0.249 111 V C 2.226 178.238 176.094 -0.135 0.000 1.053 111 V CA 1.260 63.488 62.300 -0.121 0.000 1.068 111 V CB -0.480 31.260 31.823 -0.139 0.000 0.689 111 V HN 0.242 nan 8.190 nan 0.000 0.462 112 M N 1.940 121.444 119.600 -0.160 0.000 2.117 112 M HA -0.080 4.402 4.480 0.004 0.000 0.262 112 M C 1.744 177.972 176.300 -0.120 0.000 1.065 112 M CA 2.279 57.479 55.300 -0.167 0.000 1.114 112 M CB -0.954 31.483 32.600 -0.272 0.000 1.361 112 M HN 0.564 nan 8.290 nan 0.000 0.408 113 D N -0.358 119.969 120.400 -0.123 0.000 2.133 113 D HA -0.190 4.452 4.640 0.004 0.000 0.195 113 D C 1.819 178.094 176.300 -0.041 0.000 0.997 113 D CA 1.777 55.728 54.000 -0.082 0.000 0.840 113 D CB -0.167 40.590 40.800 -0.072 0.000 0.947 113 D HN 0.517 nan 8.370 nan 0.000 0.452 114 I N 0.690 121.231 120.570 -0.049 0.000 2.226 114 I HA -0.207 3.965 4.170 0.004 0.000 0.245 114 I C 2.436 178.552 176.117 -0.002 0.000 1.100 114 I CA 1.020 62.303 61.300 -0.028 0.000 1.374 114 I CB -0.475 37.496 38.000 -0.048 0.000 1.057 114 I HN 0.242 nan 8.210 nan 0.000 0.413 115 I N -0.651 119.914 120.570 -0.009 0.000 2.617 115 I HA -0.092 4.081 4.170 0.004 0.000 0.256 115 I C 2.340 178.517 176.117 0.100 0.000 1.167 115 I CA 1.013 62.348 61.300 0.059 0.000 1.469 115 I CB -0.513 37.531 38.000 0.073 0.000 1.098 115 I HN 0.076 nan 8.210 nan 0.000 0.436 116 V N -1.001 118.955 119.914 0.070 0.000 3.052 116 V HA 0.157 4.279 4.120 0.004 0.000 0.254 116 V C 1.579 177.721 176.094 0.079 0.000 1.100 116 V CA 1.088 63.444 62.300 0.093 0.000 1.112 116 V CB -0.923 30.970 31.823 0.116 0.000 0.738 116 V HN 0.387 nan 8.190 nan 0.000 0.469 117 N N 0.670 119.403 118.700 0.055 0.000 2.236 117 N HA 0.179 4.921 4.740 0.004 0.000 0.196 117 N C 0.895 176.428 175.510 0.037 0.000 1.114 117 N CA 0.627 53.703 53.050 0.043 0.000 0.859 117 N CB 0.643 39.147 38.487 0.029 0.000 0.982 117 N HN 0.512 nan 8.380 nan 0.000 0.493 118 S N 0.916 116.648 115.700 0.053 0.000 2.558 118 S HA 0.110 4.582 4.470 0.004 0.000 0.287 118 S C 0.602 175.230 174.600 0.046 0.000 1.321 118 S CA -0.312 57.927 58.200 0.065 0.000 1.048 118 S CB 0.290 63.553 63.200 0.105 0.000 0.844 118 S HN 0.120 nan 8.310 nan 0.000 0.512 119 L N 3.920 125.149 121.223 0.009 0.000 2.472 119 L HA 0.214 4.557 4.340 0.004 0.000 0.260 119 L C 0.212 177.085 176.870 0.006 0.000 1.209 119 L CA -0.373 54.373 54.840 -0.155 0.000 0.817 119 L CB -0.121 41.669 42.059 -0.448 0.000 1.106 119 L HN 0.969 nan 8.230 nan 0.000 0.479 120 Y N -1.485 118.853 120.300 0.065 0.000 4.177 120 Y HA -0.234 4.319 4.550 0.004 0.000 0.227 120 Y C 0.787 176.736 175.900 0.080 0.000 1.154 120 Y CA 0.508 58.649 58.100 0.068 0.000 1.887 120 Y CB -2.751 35.746 38.460 0.062 0.000 1.594 120 Y HN 0.713 nan 8.280 nan 0.000 0.668 121 T N -3.509 111.152 114.554 0.178 0.000 2.918 121 T HA 0.420 4.772 4.350 0.004 0.000 0.283 121 T C 0.024 174.813 174.700 0.148 0.000 1.001 121 T CA -0.643 61.551 62.100 0.158 0.000 1.041 121 T CB 2.107 71.056 68.868 0.135 0.000 1.028 121 T HN 0.145 nan 8.240 nan 0.000 0.511 122 D N 0.382 120.865 120.400 0.138 0.000 2.517 122 D HA 0.214 4.856 4.640 0.004 0.000 0.220 122 D C 0.964 177.364 176.300 0.166 0.000 1.158 122 D CA -0.351 53.737 54.000 0.148 0.000 0.992 122 D CB 0.232 41.109 40.800 0.128 0.000 1.058 122 D HN 0.544 nan 8.370 nan 0.000 0.516 123 K N 0.981 121.500 120.400 0.198 0.000 2.280 123 K HA -0.115 4.208 4.320 0.004 0.000 0.202 123 K C 0.972 177.749 176.600 0.296 0.000 1.047 123 K CA 0.730 57.148 56.287 0.220 0.000 0.942 123 K CB 0.333 32.978 32.500 0.241 0.000 0.739 123 K HN 0.304 nan 8.250 nan 0.000 0.457 124 D N 0.509 121.105 120.400 0.327 0.000 2.182 124 D HA -0.148 4.494 4.640 0.004 0.000 0.201 124 D C 1.835 178.192 176.300 0.095 0.000 0.986 124 D CA 1.290 55.481 54.000 0.318 0.000 0.847 124 D CB -0.243 40.784 40.800 0.378 0.000 0.942 124 D HN 0.175 nan 8.370 nan 0.000 0.467 125 V N 0.082 120.020 119.914 0.040 0.000 2.867 125 V HA -0.220 3.903 4.120 0.004 0.000 0.260 125 V C 2.179 178.061 176.094 -0.353 0.000 1.099 125 V CA 1.253 63.388 62.300 -0.276 0.000 1.122 125 V CB -1.612 30.124 31.823 -0.144 0.000 0.708 125 V HN 0.182 nan 8.190 nan 0.000 0.490 126 F N 0.903 120.723 119.950 -0.216 0.000 2.154 126 F HA -0.152 4.377 4.527 0.004 0.000 0.301 126 F C 1.879 177.540 175.800 -0.232 0.000 1.087 126 F CA 2.075 59.940 58.000 -0.224 0.000 1.274 126 F CB -0.977 37.873 39.000 -0.250 0.000 1.009 126 F HN 0.244 nan 8.300 nan 0.000 0.485 127 L N 0.866 121.169 121.223 -1.534 0.000 2.156 127 L HA 0.025 4.367 4.340 0.004 0.000 0.208 127 L C 2.761 179.303 176.870 -0.546 0.000 1.095 127 L CA 1.420 55.623 54.840 -1.063 0.000 0.770 127 L CB -0.910 40.553 42.059 -0.994 0.000 0.914 127 L HN 0.265 nan 8.230 nan 0.000 0.439 128 R N -0.649 119.384 120.500 -0.777 0.000 2.083 128 R HA -0.165 4.178 4.340 0.004 0.000 0.237 128 R C 1.991 178.078 176.300 -0.356 0.000 1.137 128 R CA 1.600 57.256 56.100 -0.740 0.000 0.951 128 R CB -0.059 29.447 30.300 -1.323 0.000 0.851 128 R HN 0.357 nan 8.270 nan 0.000 0.434 129 E N 0.685 120.697 120.200 -0.314 0.000 2.072 129 E HA -0.151 4.202 4.350 0.004 0.000 0.191 129 E C 2.140 178.685 176.600 -0.092 0.000 0.985 129 E CA 0.983 57.291 56.400 -0.153 0.000 0.801 129 E CB -0.188 29.452 29.700 -0.100 0.000 0.750 129 E HN 0.420 nan 8.360 nan 0.000 0.452 130 L N 0.357 121.517 121.223 -0.105 0.000 2.109 130 L HA -0.063 4.279 4.340 0.004 0.000 0.207 130 L C 2.531 179.378 176.870 -0.039 0.000 1.086 130 L CA 0.686 55.503 54.840 -0.039 0.000 0.760 130 L CB -0.341 41.708 42.059 -0.018 0.000 0.910 130 L HN 0.061 nan 8.230 nan 0.000 0.437 131 I N -0.846 119.683 120.570 -0.068 0.000 2.315 131 I HA -0.268 3.904 4.170 0.004 0.000 0.248 131 I C 2.821 178.936 176.117 -0.002 0.000 1.117 131 I CA 1.072 62.357 61.300 -0.025 0.000 1.404 131 I CB -0.143 37.849 38.000 -0.015 0.000 1.071 131 I HN 0.207 nan 8.210 nan 0.000 0.419 132 S N 1.109 116.796 115.700 -0.020 0.000 2.368 132 S HA -0.175 4.297 4.470 0.004 0.000 0.225 132 S C 1.830 176.432 174.600 0.003 0.000 1.030 132 S CA 1.700 59.901 58.200 0.002 0.000 0.999 132 S CB -0.225 62.962 63.200 -0.021 0.000 0.844 132 S HN 0.411 nan 8.310 nan 0.000 0.459 133 N N 1.639 120.332 118.700 -0.011 0.000 2.244 133 N HA 0.101 4.844 4.740 0.004 0.000 0.183 133 N C 1.788 177.277 175.510 -0.036 0.000 1.016 133 N CA 1.219 54.258 53.050 -0.019 0.000 0.866 133 N CB -0.778 37.700 38.487 -0.015 0.000 0.980 133 N HN 0.502 nan 8.380 nan 0.000 0.430 134 A N 0.013 122.813 122.820 -0.033 0.000 1.930 134 A HA -0.085 4.237 4.320 0.004 0.000 0.217 134 A C 2.427 179.948 177.584 -0.104 0.000 1.175 134 A CA 1.766 53.766 52.037 -0.062 0.000 0.627 134 A CB -0.816 18.161 19.000 -0.039 0.000 0.815 134 A HN 0.310 nan 8.150 nan 0.000 0.443 135 S N -0.068 115.614 115.700 -0.030 0.000 2.355 135 S HA -0.187 4.285 4.470 0.004 0.000 0.222 135 S C 1.673 176.281 174.600 0.013 0.000 1.031 135 S CA 1.690 59.910 58.200 0.033 0.000 0.993 135 S CB -0.535 62.790 63.200 0.208 0.000 0.859 135 S HN 0.554 nan 8.310 nan 0.000 0.453 136 D N 1.664 122.078 120.400 0.023 0.000 2.123 136 D HA -0.066 4.576 4.640 0.004 0.000 0.196 136 D C 2.221 178.498 176.300 -0.039 0.000 0.992 136 D CA 1.422 55.431 54.000 0.016 0.000 0.833 136 D CB -0.753 40.049 40.800 0.003 0.000 0.954 136 D HN 0.522 nan 8.370 nan 0.000 0.455 137 A N 0.273 123.042 122.820 -0.085 0.000 1.972 137 A HA -0.181 4.142 4.320 0.004 0.000 0.219 137 A C 2.520 180.006 177.584 -0.164 0.000 1.169 137 A CA 1.289 53.260 52.037 -0.109 0.000 0.635 137 A CB -0.809 18.124 19.000 -0.111 0.000 0.810 137 A HN 0.357 nan 8.150 nan 0.000 0.446 138 C N -0.871 118.242 119.300 -0.312 0.000 2.466 138 C HA -0.040 4.423 4.460 0.004 0.000 0.278 138 C C 2.368 177.201 174.990 -0.261 0.000 1.288 138 C CA 0.773 59.481 59.018 -0.517 0.000 1.722 138 C CB -1.032 25.902 27.740 -1.342 0.000 2.017 138 C HN 0.587 nan 8.230 nan 0.000 0.488 139 D N 0.828 121.195 120.400 -0.055 0.000 2.123 139 D HA -0.166 4.476 4.640 0.004 0.000 0.196 139 D C 2.163 178.507 176.300 0.073 0.000 0.992 139 D CA 1.309 55.418 54.000 0.181 0.000 0.833 139 D CB -0.381 40.541 40.800 0.203 0.000 0.954 139 D HN 0.528 nan 8.370 nan 0.000 0.455 140 K N 0.857 121.265 120.400 0.014 0.000 2.026 140 K HA -0.197 4.126 4.320 0.004 0.000 0.208 140 K C 2.054 178.653 176.600 -0.002 0.000 1.048 140 K CA 1.310 57.598 56.287 0.002 0.000 0.929 140 K CB 0.064 32.553 32.500 -0.019 0.000 0.713 140 K HN -0.160 nan 8.250 nan 0.000 0.439 141 K N 0.989 121.375 120.400 -0.024 0.000 2.032 141 K HA -0.167 4.155 4.320 0.004 0.000 0.209 141 K C 2.261 178.868 176.600 0.011 0.000 1.048 141 K CA 1.540 57.816 56.287 -0.019 0.000 0.927 141 K CB -0.188 32.284 32.500 -0.046 0.000 0.712 141 K HN 0.080 nan 8.250 nan 0.000 0.441 142 R N 0.551 121.073 120.500 0.037 0.000 2.083 142 R HA -0.157 4.186 4.340 0.004 0.000 0.237 142 R C 2.210 178.542 176.300 0.053 0.000 1.137 142 R CA 2.067 58.210 56.100 0.071 0.000 0.951 142 R CB -0.501 29.887 30.300 0.146 0.000 0.851 142 R HN 0.267 nan 8.270 nan 0.000 0.434 143 I N 0.824 121.425 120.570 0.051 0.000 2.179 143 I HA -0.305 3.867 4.170 0.004 0.000 0.242 143 I C 2.398 178.529 176.117 0.024 0.000 1.088 143 I CA 1.380 62.702 61.300 0.037 0.000 1.357 143 I CB -0.188 37.833 38.000 0.034 0.000 1.051 143 I HN 0.212 nan 8.210 nan 0.000 0.409 144 I N 0.190 120.771 120.570 0.018 0.000 2.286 144 I HA -0.291 3.881 4.170 0.004 0.000 0.248 144 I C 2.409 178.534 176.117 0.013 0.000 1.115 144 I CA 1.327 62.634 61.300 0.012 0.000 1.392 144 I CB -0.308 37.695 38.000 0.005 0.000 1.065 144 I HN 0.220 nan 8.210 nan 0.000 0.418 145 L N 0.339 121.572 121.223 0.017 0.000 2.046 145 L HA -0.223 4.120 4.340 0.004 0.000 0.208 145 L C 2.522 179.403 176.870 0.019 0.000 1.077 145 L CA 1.556 56.407 54.840 0.018 0.000 0.747 145 L CB -0.564 41.508 42.059 0.022 0.000 0.896 145 L HN 0.254 nan 8.230 nan 0.000 0.432 146 E N -0.050 120.164 120.200 0.022 0.000 2.051 146 E HA -0.209 4.143 4.350 0.004 0.000 0.192 146 E C 1.982 178.591 176.600 0.016 0.000 0.991 146 E CA 1.252 57.664 56.400 0.020 0.000 0.799 146 E CB -0.048 29.666 29.700 0.023 0.000 0.748 146 E HN 0.441 nan 8.360 nan 0.000 0.449 147 N N 0.909 119.617 118.700 0.014 0.000 2.120 147 N HA -0.128 4.614 4.740 0.004 0.000 0.188 147 N C 1.465 176.981 175.510 0.010 0.000 1.024 147 N CA 0.881 53.938 53.050 0.011 0.000 0.852 147 N CB -0.445 38.048 38.487 0.010 0.000 1.003 147 N HN 0.141 nan 8.380 nan 0.000 0.424 148 N N 1.238 119.944 118.700 0.011 0.000 2.069 148 N HA -0.168 4.574 4.740 0.004 0.000 0.191 148 N C 1.643 177.160 175.510 0.010 0.000 1.031 148 N CA 0.934 53.990 53.050 0.010 0.000 0.852 148 N CB -0.336 38.157 38.487 0.010 0.000 1.018 148 N HN 0.416 nan 8.380 nan 0.000 0.423 149 K N 1.005 121.412 120.400 0.011 0.000 2.032 149 K HA -0.053 4.269 4.320 0.004 0.000 0.209 149 K C 2.013 178.619 176.600 0.010 0.000 1.048 149 K CA 0.864 57.158 56.287 0.011 0.000 0.927 149 K CB -0.216 32.291 32.500 0.013 0.000 0.712 149 K HN 0.077 nan 8.250 nan 0.000 0.441 150 L N 0.707 121.936 121.223 0.010 0.000 2.013 150 L HA -0.248 4.094 4.340 0.004 0.000 0.212 150 L C 2.483 179.357 176.870 0.007 0.000 1.073 150 L CA 1.557 56.402 54.840 0.008 0.000 0.753 150 L CB -0.448 41.616 42.059 0.008 0.000 0.890 150 L HN 0.284 nan 8.230 nan 0.000 0.432 151 I N -0.858 119.716 120.570 0.008 0.000 2.439 151 I HA -0.223 3.949 4.170 0.004 0.000 0.251 151 I C 2.537 178.659 176.117 0.007 0.000 1.139 151 I CA 0.984 62.288 61.300 0.007 0.000 1.438 151 I CB -0.213 37.791 38.000 0.007 0.000 1.085 151 I HN 0.188 nan 8.210 nan 0.000 0.427 152 K N 0.638 121.042 120.400 0.008 0.000 2.057 152 K HA -0.171 4.151 4.320 0.004 0.000 0.206 152 K C 1.612 178.216 176.600 0.007 0.000 1.050 152 K CA 1.491 57.783 56.287 0.008 0.000 0.935 152 K CB -0.165 32.341 32.500 0.009 0.000 0.715 152 K HN 0.251 nan 8.250 nan 0.000 0.439 153 D N 0.878 121.283 120.400 0.007 0.000 2.078 153 D HA -0.145 4.498 4.640 0.004 0.000 0.193 153 D C 1.823 178.126 176.300 0.006 0.000 0.990 153 D CA 1.494 55.499 54.000 0.007 0.000 0.827 153 D CB -0.410 40.395 40.800 0.007 0.000 0.975 153 D HN 0.158 nan 8.370 nan 0.000 0.451 154 A N 0.580 123.404 122.820 0.006 0.000 2.032 154 A HA 0.010 4.332 4.320 0.004 0.000 0.221 154 A C 1.168 178.755 177.584 0.005 0.000 1.165 154 A CA 2.612 54.652 52.037 0.005 0.000 0.645 154 A CB -1.007 17.996 19.000 0.005 0.000 0.807 154 A HN 0.514 nan 8.150 nan 0.000 0.453 155 E N -3.295 116.909 120.200 0.006 0.000 7.835 155 E HA 0.090 4.442 4.350 0.004 0.000 0.160 155 E C 0.200 176.803 176.600 0.005 0.000 1.465 155 E CA 1.293 57.696 56.400 0.005 0.000 2.539 155 E CB -1.712 27.992 29.700 0.005 0.000 1.573 155 E HN 1.959 nan 8.360 nan 0.000 0.447 181 D N 1.480 121.897 120.400 0.029 0.000 2.323 181 D HA 0.277 4.919 4.640 0.004 0.000 0.239 181 D C 1.477 177.802 176.300 0.042 0.000 1.129 181 D CA -0.006 54.014 54.000 0.033 0.000 0.865 181 D CB -0.355 40.461 40.800 0.028 0.000 0.913 181 D HN 0.391 nan 8.370 nan 0.000 0.517 182 I N 0.194 120.793 120.570 0.048 0.000 2.567 182 I HA -0.259 3.914 4.170 0.004 0.000 0.257 182 I C 2.597 178.768 176.117 0.091 0.000 1.184 182 I CA 1.278 62.621 61.300 0.071 0.000 1.451 182 I CB -0.069 37.975 38.000 0.072 0.000 1.089 182 I HN 0.113 nan 8.210 nan 0.000 0.441 183 K N 1.041 121.481 120.400 0.067 0.000 2.288 183 K HA -0.044 4.278 4.320 0.004 0.000 0.201 183 K C 2.152 178.795 176.600 0.070 0.000 1.048 183 K CA 1.468 57.794 56.287 0.065 0.000 0.956 183 K CB -1.056 31.470 32.500 0.043 0.000 0.746 183 K HN 0.474 nan 8.250 nan 0.000 0.461 184 K N 0.561 120.998 120.400 0.061 0.000 2.487 184 K HA 0.394 4.717 4.320 0.004 0.000 0.192 184 K C 0.829 177.464 176.600 0.059 0.000 1.027 184 K CA 0.177 56.497 56.287 0.055 0.000 1.054 184 K CB -0.658 31.867 32.500 0.043 0.000 0.824 184 K HN 0.500 nan 8.250 nan 0.000 0.510 185 L N 1.009 122.279 121.223 0.079 0.000 2.477 185 L HA 0.385 4.727 4.340 0.004 0.000 0.272 185 L C 0.150 177.065 176.870 0.075 0.000 1.157 185 L CA 0.061 54.924 54.840 0.039 0.000 0.889 185 L CB 0.309 42.391 42.059 0.038 0.000 1.158 185 L HN 0.421 nan 8.230 nan 0.000 0.473 186 I N 3.759 124.332 120.570 0.005 0.000 2.918 186 I HA 0.448 4.621 4.170 0.004 0.000 0.301 186 I C -1.189 174.935 176.117 0.011 0.000 1.312 186 I CA -0.535 60.792 61.300 0.045 0.000 1.007 186 I CB 2.596 40.633 38.000 0.061 0.000 1.281 186 I HN 0.385 nan 8.210 nan 0.000 0.440 187 I N 5.591 126.185 120.570 0.040 0.000 2.404 187 I HA 0.433 4.605 4.170 0.004 0.000 0.293 187 I C -0.767 175.390 176.117 0.068 0.000 0.992 187 I CA -0.601 60.721 61.300 0.037 0.000 1.149 187 I CB 1.698 39.719 38.000 0.036 0.000 1.315 187 I HN 0.368 nan 8.210 nan 0.000 0.446 188 K N 6.854 127.311 120.400 0.095 0.000 2.324 188 K HA 0.713 5.036 4.320 0.004 0.000 0.253 188 K C -1.204 175.492 176.600 0.160 0.000 0.932 188 K CA -0.623 55.761 56.287 0.162 0.000 0.799 188 K CB 2.807 35.466 32.500 0.264 0.000 1.154 188 K HN 0.465 nan 8.250 nan 0.000 0.425 189 I N 2.345 123.029 120.570 0.189 0.000 2.447 189 I HA 0.321 4.494 4.170 0.004 0.000 0.287 189 I C -0.760 175.497 176.117 0.234 0.000 1.023 189 I CA -0.711 60.686 61.300 0.161 0.000 1.083 189 I CB 1.883 39.945 38.000 0.104 0.000 1.245 189 I HN 0.399 nan 8.210 nan 0.000 0.434 190 K N 8.431 128.939 120.400 0.181 0.000 2.604 190 K HA 0.482 4.804 4.320 0.004 0.000 0.247 190 K C -2.757 173.893 176.600 0.083 0.000 0.956 190 K CA -1.563 54.812 56.287 0.147 0.000 0.896 190 K CB 2.208 34.730 32.500 0.037 0.000 1.131 190 K HN 0.194 nan 8.250 nan 0.000 0.440 191 P HA 0.170 nan 4.420 nan 0.000 0.281 191 P C -1.226 176.097 177.300 0.038 0.000 1.249 191 P CA -0.193 62.945 63.100 0.063 0.000 0.810 191 P CB 1.046 32.790 31.700 0.073 0.000 1.008 192 D N 1.761 122.173 120.400 0.020 0.000 2.358 192 D HA 0.125 4.768 4.640 0.004 0.000 0.253 192 D C 0.630 176.940 176.300 0.017 0.000 1.288 192 D CA -0.408 53.598 54.000 0.010 0.000 0.950 192 D CB 0.928 41.721 40.800 -0.010 0.000 1.197 192 D HN 0.102 nan 8.370 nan 0.000 0.550 193 K N 1.507 121.922 120.400 0.025 0.000 2.147 193 K HA -0.133 4.189 4.320 0.004 0.000 0.205 193 K C 1.573 178.189 176.600 0.026 0.000 1.049 193 K CA 0.897 57.201 56.287 0.028 0.000 0.936 193 K CB 0.456 32.975 32.500 0.031 0.000 0.722 193 K HN 0.434 nan 8.250 nan 0.000 0.446 194 E N 1.325 121.539 120.200 0.023 0.000 2.107 194 E HA -0.137 4.215 4.350 0.004 0.000 0.191 194 E C 1.245 177.863 176.600 0.030 0.000 0.982 194 E CA 1.009 57.423 56.400 0.024 0.000 0.809 194 E CB 0.295 30.006 29.700 0.018 0.000 0.756 194 E HN 0.145 nan 8.360 nan 0.000 0.459 195 K N 0.052 120.469 120.400 0.029 0.000 2.393 195 K HA 0.027 4.349 4.320 0.004 0.000 0.193 195 K C 0.053 176.684 176.600 0.052 0.000 1.026 195 K CA 0.051 56.364 56.287 0.045 0.000 1.064 195 K CB 0.486 33.009 32.500 0.037 0.000 0.833 195 K HN -0.117 nan 8.250 nan 0.000 0.521 196 K N 1.324 121.745 120.400 0.035 0.000 3.071 196 K HA -0.124 4.199 4.320 0.004 0.000 0.265 196 K C -0.698 175.906 176.600 0.007 0.000 1.060 196 K CA 1.049 57.357 56.287 0.035 0.000 0.767 196 K CB -2.223 30.310 32.500 0.055 0.000 1.241 196 K HN 0.570 nan 8.250 nan 0.000 0.486 197 T N -2.549 111.987 114.554 -0.030 0.000 2.887 197 T HA 0.714 5.067 4.350 0.004 0.000 0.288 197 T C -0.635 174.035 174.700 -0.050 0.000 1.021 197 T CA -1.129 60.908 62.100 -0.105 0.000 1.000 197 T CB 2.139 70.884 68.868 -0.204 0.000 1.034 197 T HN 0.121 nan 8.240 nan 0.000 0.467 198 L N 2.141 123.333 121.223 -0.052 0.000 2.333 198 L HA 0.698 5.041 4.340 0.004 0.000 0.280 198 L C -0.570 176.304 176.870 0.007 0.000 1.004 198 L CA -0.051 54.797 54.840 0.013 0.000 0.820 198 L CB 2.009 44.110 42.059 0.070 0.000 1.247 198 L HN 0.950 nan 8.230 nan 0.000 0.416 199 T N 6.195 120.767 114.554 0.031 0.000 2.792 199 T HA 0.647 5.000 4.350 0.004 0.000 0.280 199 T C -0.615 174.126 174.700 0.069 0.000 0.990 199 T CA -0.102 62.021 62.100 0.038 0.000 0.960 199 T CB 0.849 69.728 68.868 0.019 0.000 0.939 199 T HN 0.295 nan 8.240 nan 0.000 0.439 200 I N 3.152 123.766 120.570 0.073 0.000 2.362 200 I HA 0.430 4.603 4.170 0.004 0.000 0.289 200 I C 0.363 176.519 176.117 0.066 0.000 0.994 200 I CA -0.307 61.037 61.300 0.072 0.000 1.158 200 I CB 1.764 39.801 38.000 0.061 0.000 1.315 200 I HN 0.531 nan 8.210 nan 0.000 0.451 201 T N 4.542 119.136 114.554 0.067 0.000 2.861 201 T HA 0.624 4.977 4.350 0.004 0.000 0.287 201 T C -0.924 173.798 174.700 0.037 0.000 1.003 201 T CA -0.756 61.379 62.100 0.057 0.000 0.977 201 T CB 1.566 70.476 68.868 0.071 0.000 0.996 201 T HN 0.680 nan 8.240 nan 0.000 0.448 202 D N 0.457 120.862 120.400 0.008 0.000 2.490 202 D HA 0.407 5.049 4.640 0.004 0.000 0.232 202 D C 0.042 176.325 176.300 -0.027 0.000 1.053 202 D CA -0.950 53.034 54.000 -0.027 0.000 0.914 202 D CB 0.855 41.612 40.800 -0.072 0.000 1.431 202 D HN 0.332 nan 8.370 nan 0.000 0.483 203 N N 0.226 118.898 118.700 -0.045 0.000 2.453 203 N HA 0.242 4.984 4.740 0.004 0.000 0.270 203 N C 0.418 175.886 175.510 -0.069 0.000 1.195 203 N CA -0.653 52.376 53.050 -0.034 0.000 0.902 203 N CB 0.608 39.090 38.487 -0.008 0.000 1.186 203 N HN 0.509 nan 8.380 nan 0.000 0.510 204 G N 0.446 109.188 108.800 -0.098 0.000 2.546 204 G HA2 0.208 4.170 3.960 0.004 0.000 0.239 204 G HA3 0.208 4.170 3.960 0.004 0.000 0.239 204 G C 0.778 175.631 174.900 -0.077 0.000 1.476 204 G CA -0.471 44.555 45.100 -0.123 0.000 1.064 204 G HN 0.174 nan 8.290 nan 0.000 0.561 205 I N 0.463 120.988 120.570 -0.076 0.000 2.361 205 I HA 0.164 4.337 4.170 0.004 0.000 0.251 205 I C 1.577 177.668 176.117 -0.044 0.000 1.133 205 I CA 1.934 63.203 61.300 -0.052 0.000 1.413 205 I CB -0.767 37.203 38.000 -0.050 0.000 1.073 205 I HN 1.120 nan 8.210 nan 0.000 0.424 206 G N 0.263 109.030 108.800 -0.055 0.000 2.855 206 G HA2 -0.240 3.722 3.960 0.004 0.000 0.352 206 G HA3 -0.240 3.722 3.960 0.004 0.000 0.352 206 G C -0.346 174.519 174.900 -0.058 0.000 1.415 206 G CA 0.015 45.085 45.100 -0.050 0.000 0.871 206 G HN 0.355 nan 8.290 nan 0.000 0.543 207 M N 1.012 120.579 119.600 -0.056 0.000 2.457 207 M HA 0.420 4.902 4.480 0.004 0.000 0.300 207 M C -0.390 175.889 176.300 -0.035 0.000 1.141 207 M CA -0.834 54.425 55.300 -0.069 0.000 0.901 207 M CB 2.273 34.799 32.600 -0.123 0.000 1.687 207 M HN 0.893 nan 8.290 nan 0.000 0.449 208 D N 1.189 121.559 120.400 -0.050 0.000 2.423 208 D HA 0.206 4.848 4.640 0.004 0.000 0.255 208 D C 0.677 176.860 176.300 -0.196 0.000 1.174 208 D CA -0.560 53.406 54.000 -0.055 0.000 1.008 208 D CB 0.795 41.572 40.800 -0.038 0.000 1.101 208 D HN 0.622 nan 8.370 nan 0.000 0.516 209 K N -0.272 119.868 120.400 -0.433 0.000 2.059 209 K HA -0.255 4.067 4.320 0.004 0.000 0.212 209 K C 1.930 178.349 176.600 -0.302 0.000 1.050 209 K CA 1.806 57.695 56.287 -0.664 0.000 0.927 209 K CB -0.322 31.620 32.500 -0.930 0.000 0.714 209 K HN 0.357 nan 8.250 nan 0.000 0.447 210 S N 0.398 115.975 115.700 -0.205 0.000 2.355 210 S HA -0.150 4.322 4.470 0.004 0.000 0.222 210 S C 1.616 176.142 174.600 -0.122 0.000 1.031 210 S CA 1.551 59.670 58.200 -0.134 0.000 0.993 210 S CB -0.234 62.912 63.200 -0.091 0.000 0.859 210 S HN 0.423 nan 8.310 nan 0.000 0.453 211 E N 0.376 120.504 120.200 -0.120 0.000 2.110 211 E HA -0.138 4.215 4.350 0.004 0.000 0.193 211 E C 2.021 178.530 176.600 -0.152 0.000 0.988 211 E CA 1.142 57.471 56.400 -0.118 0.000 0.804 211 E CB -0.258 29.378 29.700 -0.108 0.000 0.745 211 E HN 0.374 nan 8.360 nan 0.000 0.458 212 L N 0.948 122.073 121.223 -0.163 0.000 2.056 212 L HA -0.104 4.239 4.340 0.004 0.000 0.207 212 L C 1.981 178.763 176.870 -0.147 0.000 1.078 212 L CA 1.493 56.222 54.840 -0.184 0.000 0.749 212 L CB -0.153 41.833 42.059 -0.122 0.000 0.901 212 L HN 0.104 nan 8.230 nan 0.000 0.433 213 I N -0.663 119.850 120.570 -0.096 0.000 2.286 213 I HA -0.224 3.949 4.170 0.004 0.000 0.245 213 I C 1.781 177.841 176.117 -0.096 0.000 1.104 213 I CA 1.082 62.340 61.300 -0.070 0.000 1.397 213 I CB -0.288 37.594 38.000 -0.196 0.000 1.072 213 I HN 0.314 nan 8.210 nan 0.000 0.417 214 N N 0.499 119.137 118.700 -0.103 0.000 2.290 214 N HA -0.072 4.671 4.740 0.004 0.000 0.179 214 N C 1.556 177.022 175.510 -0.073 0.000 1.016 214 N CA 0.755 53.763 53.050 -0.070 0.000 0.871 214 N CB -0.127 38.323 38.487 -0.063 0.000 0.987 214 N HN 0.191 nan 8.380 nan 0.000 0.431 215 N N 0.410 119.040 118.700 -0.117 0.000 2.092 215 N HA 0.028 4.770 4.740 0.004 0.000 0.189 215 N C 1.459 176.874 175.510 -0.159 0.000 1.040 215 N CA 0.758 53.730 53.050 -0.130 0.000 0.845 215 N CB -0.361 38.025 38.487 -0.169 0.000 1.017 215 N HN 0.167 nan 8.380 nan 0.000 0.426 216 L N 0.077 121.116 121.223 -0.308 0.000 2.418 216 L HA 0.123 4.465 4.340 0.004 0.000 0.218 216 L C 1.869 178.659 176.870 -0.133 0.000 1.125 216 L CA 0.445 55.019 54.840 -0.443 0.000 0.835 216 L CB -0.439 40.948 42.059 -1.121 0.000 0.953 216 L HN 0.216 nan 8.230 nan 0.000 0.454 217 G N -0.343 108.352 108.800 -0.175 0.000 2.744 217 G HA2 -0.105 3.857 3.960 0.004 0.000 0.211 217 G HA3 -0.105 3.857 3.960 0.004 0.000 0.211 217 G C 0.658 175.697 174.900 0.232 0.000 1.143 217 G CA 0.559 45.554 45.100 -0.173 0.000 0.788 217 G HN 0.383 nan 8.290 nan 0.000 0.534 218 T N -1.478 113.176 114.554 0.167 0.000 2.792 218 T HA 0.584 4.937 4.350 0.004 0.000 0.280 218 T C 1.174 175.890 174.700 0.027 0.000 0.990 218 T CA -0.779 61.403 62.100 0.136 0.000 0.960 218 T CB 2.073 70.983 68.868 0.071 0.000 0.939 218 T HN -0.052 nan 8.240 nan 0.000 0.439 219 I N 1.854 122.336 120.570 -0.146 0.000 2.206 219 I HA 0.074 4.247 4.170 0.004 0.000 0.239 219 I C 2.226 178.207 176.117 -0.226 0.000 1.078 219 I CA 0.402 61.413 61.300 -0.482 0.000 1.367 219 I CB -0.475 37.127 38.000 -0.664 0.000 1.078 219 I HN 0.799 nan 8.210 nan 0.000 0.413 220 A N 2.803 125.542 122.820 -0.136 0.000 3.052 220 A HA -0.021 4.301 4.320 0.004 0.000 0.285 220 A C 0.668 178.237 177.584 -0.025 0.000 1.928 220 A CA 0.304 52.298 52.037 -0.073 0.000 1.453 220 A CB -0.708 18.259 19.000 -0.055 0.000 0.970 220 A HN 0.315 nan 8.150 nan 0.000 0.603 221 Q N 0.465 120.263 119.800 -0.002 0.000 2.418 221 Q HA 0.089 4.432 4.340 0.004 0.000 0.178 221 Q C 1.961 177.981 176.000 0.032 0.000 1.141 221 Q CA 0.609 56.431 55.803 0.032 0.000 1.190 221 Q CB -0.242 28.538 28.738 0.070 0.000 1.658 221 Q HN 0.653 nan 8.270 nan 0.000 0.626 222 S N -0.861 114.865 115.700 0.043 0.000 2.335 222 S HA -0.065 4.408 4.470 0.004 0.000 0.217 222 S C 1.711 176.354 174.600 0.073 0.000 1.032 222 S CA 1.515 59.744 58.200 0.047 0.000 0.985 222 S CB -0.670 62.554 63.200 0.041 0.000 0.896 222 S HN 0.657 nan 8.310 nan 0.000 0.445 223 G N 0.171 109.025 108.800 0.091 0.000 2.402 223 G HA2 -0.088 3.874 3.960 0.004 0.000 0.216 223 G HA3 -0.088 3.874 3.960 0.004 0.000 0.216 223 G C 1.532 176.518 174.900 0.144 0.000 1.162 223 G CA 1.358 46.541 45.100 0.140 0.000 0.777 223 G HN 0.548 nan 8.290 nan 0.000 0.539 224 T N 1.612 116.228 114.554 0.103 0.000 2.708 224 T HA -0.003 4.349 4.350 0.004 0.000 0.266 224 T C 2.830 177.547 174.700 0.028 0.000 1.037 224 T CA 1.581 63.730 62.100 0.081 0.000 1.146 224 T CB -0.375 68.513 68.868 0.032 0.000 0.865 224 T HN 0.352 nan 8.240 nan 0.000 0.435 225 A N 1.538 124.367 122.820 0.015 0.000 1.902 225 A HA -0.143 4.179 4.320 0.004 0.000 0.217 225 A C 2.194 179.782 177.584 0.005 0.000 1.181 225 A CA 2.073 54.104 52.037 -0.010 0.000 0.623 225 A CB -0.581 18.419 19.000 -0.001 0.000 0.818 225 A HN 0.501 nan 8.150 nan 0.000 0.443 226 K N -1.426 119.011 120.400 0.062 0.000 2.001 226 K HA -0.217 4.105 4.320 0.004 0.000 0.214 226 K C 1.865 178.510 176.600 0.075 0.000 1.050 226 K CA 1.935 58.289 56.287 0.111 0.000 0.934 226 K CB -0.449 32.176 32.500 0.209 0.000 0.718 226 K HN 0.332 nan 8.250 nan 0.000 0.443 227 F N 2.165 121.943 119.950 -0.286 0.000 2.043 227 F HA -0.246 4.283 4.527 0.004 0.000 0.297 227 F C 1.902 177.460 175.800 -0.402 0.000 1.118 227 F CA 1.612 59.145 58.000 -0.778 0.000 1.202 227 F CB -0.923 37.529 39.000 -0.913 0.000 0.965 227 F HN 0.058 nan 8.300 nan 0.000 0.482 228 L N 0.282 121.277 121.223 -0.380 0.000 2.043 228 L HA -0.306 4.036 4.340 0.004 0.000 0.212 228 L C 2.801 179.524 176.870 -0.244 0.000 1.075 228 L CA 2.279 56.875 54.840 -0.407 0.000 0.752 228 L CB -1.420 40.483 42.059 -0.259 0.000 0.891 228 L HN 0.283 nan 8.230 nan 0.000 0.432 229 K N -0.202 120.120 120.400 -0.129 0.000 2.057 229 K HA -0.191 4.131 4.320 0.004 0.000 0.206 229 K C 1.878 178.451 176.600 -0.045 0.000 1.050 229 K CA 1.522 57.769 56.287 -0.066 0.000 0.935 229 K CB -0.794 31.696 32.500 -0.017 0.000 0.715 229 K HN 0.488 nan 8.250 nan 0.000 0.439 230 Q N -0.323 119.467 119.800 -0.016 0.000 2.050 230 Q HA -0.025 4.317 4.340 0.004 0.000 0.202 230 Q C 2.341 178.337 176.000 -0.007 0.000 0.980 230 Q CA 1.554 57.385 55.803 0.046 0.000 0.840 230 Q CB -0.415 28.433 28.738 0.184 0.000 0.898 230 Q HN 0.627 nan 8.270 nan 0.000 0.424 231 I N 1.154 121.655 120.570 -0.115 0.000 2.087 231 I HA -0.343 3.829 4.170 0.004 0.000 0.240 231 I C 2.157 178.212 176.117 -0.103 0.000 1.054 231 I CA 1.609 62.816 61.300 -0.154 0.000 1.311 231 I CB -0.498 37.288 38.000 -0.358 0.000 1.024 231 I HN 0.267 nan 8.210 nan 0.000 0.402 232 E N 0.612 120.741 120.200 -0.117 0.000 2.130 232 E HA -0.248 4.105 4.350 0.004 0.000 0.196 232 E C 1.704 178.278 176.600 -0.043 0.000 0.998 232 E CA 1.346 57.698 56.400 -0.080 0.000 0.806 232 E CB -0.154 29.498 29.700 -0.080 0.000 0.738 232 E HN 0.573 nan 8.360 nan 0.000 0.459 233 E N -0.490 119.694 120.200 -0.027 0.000 2.476 233 E HA 0.067 4.419 4.350 0.004 0.000 0.191 233 E C 0.678 177.280 176.600 0.003 0.000 1.064 233 E CA 0.212 56.608 56.400 -0.006 0.000 0.866 233 E CB 0.445 30.149 29.700 0.007 0.000 0.952 233 E HN 0.361 nan 8.360 nan 0.000 0.492 234 G N 0.964 109.763 108.800 -0.002 0.000 2.198 234 G HA2 -0.397 3.565 3.960 0.004 0.000 0.260 234 G HA3 -0.397 3.565 3.960 0.004 0.000 0.260 234 G C 0.886 175.806 174.900 0.033 0.000 1.025 234 G CA 0.779 45.885 45.100 0.010 0.000 0.769 234 G HN 0.442 nan 8.290 nan 0.000 0.507 235 K N -1.704 118.727 120.400 0.051 0.000 2.354 235 K HA 0.854 5.177 4.320 0.004 0.000 0.194 235 K C 0.863 177.543 176.600 0.134 0.000 1.038 235 K CA 1.780 58.117 56.287 0.083 0.000 1.052 235 K CB 0.670 33.224 32.500 0.090 0.000 0.861 235 K HN 2.170 nan 8.250 nan 0.000 0.535 236 A N 1.008 123.916 122.820 0.147 0.000 2.488 236 A HA 0.574 4.897 4.320 0.004 0.000 0.298 236 A C -1.859 175.839 177.584 0.190 0.000 1.044 236 A CA -0.633 51.549 52.037 0.241 0.000 0.693 236 A CB 1.136 20.391 19.000 0.425 0.000 1.272 236 A HN 0.138 nan 8.150 nan 0.000 0.402 237 D N 1.379 121.904 120.400 0.208 0.000 2.372 237 D HA 0.295 4.937 4.640 0.004 0.000 0.243 237 D C 1.509 177.957 176.300 0.247 0.000 1.121 237 D CA 0.747 54.845 54.000 0.163 0.000 0.898 237 D CB 1.366 42.242 40.800 0.127 0.000 1.202 237 D HN 0.537 nan 8.370 nan 0.000 0.428 238 S N 0.991 116.776 115.700 0.141 0.000 2.607 238 S HA -0.127 4.346 4.470 0.004 0.000 0.224 238 S C 1.067 175.825 174.600 0.265 0.000 0.969 238 S CA -0.087 58.182 58.200 0.116 0.000 0.927 238 S CB -0.190 62.997 63.200 -0.022 0.000 0.772 238 S HN 0.550 nan 8.310 nan 0.000 0.533 239 N N 1.594 120.445 118.700 0.253 0.000 2.336 239 N HA 0.066 4.808 4.740 0.004 0.000 0.189 239 N C 0.765 176.411 175.510 0.228 0.000 1.113 239 N CA 0.005 53.199 53.050 0.239 0.000 0.858 239 N CB -0.336 38.282 38.487 0.219 0.000 0.970 239 N HN 0.448 nan 8.380 nan 0.000 0.471 240 L N 1.011 122.391 121.223 0.263 0.000 2.783 240 L HA 0.292 4.634 4.340 0.004 0.000 0.236 240 L C 1.871 178.626 176.870 -0.190 0.000 1.225 240 L CA -0.195 54.702 54.840 0.094 0.000 1.026 240 L CB -0.257 41.905 42.059 0.172 0.000 1.314 240 L HN 0.049 nan 8.230 nan 0.000 0.489 241 I N 0.667 121.131 120.570 -0.177 0.000 2.290 241 I HA -0.311 3.861 4.170 0.004 0.000 0.253 241 I C 2.200 178.240 176.117 -0.129 0.000 1.112 241 I CA 1.813 62.943 61.300 -0.284 0.000 1.377 241 I CB 0.118 38.164 38.000 0.076 0.000 1.060 241 I HN 0.407 nan 8.210 nan 0.000 0.428 242 G N -0.561 108.221 108.800 -0.030 0.000 2.422 242 G HA2 -0.257 3.706 3.960 0.004 0.000 0.218 242 G HA3 -0.257 3.706 3.960 0.004 0.000 0.218 242 G C 1.481 176.361 174.900 -0.032 0.000 1.146 242 G CA 0.413 45.510 45.100 -0.005 0.000 0.769 242 G HN 0.508 nan 8.290 nan 0.000 0.547 243 Q N -0.817 118.954 119.800 -0.048 0.000 2.500 243 Q HA 0.105 4.447 4.340 0.004 0.000 0.213 243 Q C -0.193 175.547 176.000 -0.432 0.000 0.974 243 Q CA 0.241 55.928 55.803 -0.194 0.000 0.918 243 Q CB 0.029 28.648 28.738 -0.198 0.000 0.980 243 Q HN 0.515 nan 8.270 nan 0.000 0.505 244 F N -1.634 118.162 119.950 -0.257 0.000 2.594 244 F HA 0.517 5.046 4.527 0.004 0.000 0.335 244 F C 0.781 176.500 175.800 -0.135 0.000 1.058 244 F CA -1.215 56.662 58.000 -0.205 0.000 0.981 244 F CB 1.344 40.161 39.000 -0.304 0.000 1.289 244 F HN -0.287 nan 8.300 nan 0.000 0.490 245 G N 0.389 109.249 108.800 0.100 0.000 3.628 245 G HA2 0.427 4.389 3.960 0.004 0.000 0.328 245 G HA3 0.427 4.389 3.960 0.004 0.000 0.328 245 G C 0.471 175.418 174.900 0.078 0.000 1.200 245 G CA -0.353 44.772 45.100 0.041 0.000 1.364 245 G HN 0.650 nan 8.290 nan 0.000 0.503 246 V N 0.443 120.406 119.914 0.083 0.000 3.306 246 V HA 0.465 4.587 4.120 0.004 0.000 0.264 246 V C 1.575 177.740 176.094 0.118 0.000 1.149 246 V CA 0.853 63.220 62.300 0.111 0.000 1.143 246 V CB -1.165 30.731 31.823 0.122 0.000 0.767 246 V HN 1.346 nan 8.190 nan 0.000 0.476 247 G N 0.615 109.463 108.800 0.080 0.000 2.525 247 G HA2 -0.391 3.571 3.960 0.004 0.000 0.248 247 G HA3 -0.391 3.571 3.960 0.004 0.000 0.248 247 G C 0.212 175.179 174.900 0.111 0.000 1.238 247 G CA 0.517 45.671 45.100 0.091 0.000 0.926 247 G HN 0.793 nan 8.290 nan 0.000 0.574 248 F N 0.375 120.311 119.950 -0.022 0.000 2.087 248 F HA -0.121 4.408 4.527 0.004 0.000 0.299 248 F C 2.591 178.336 175.800 -0.092 0.000 1.100 248 F CA 2.856 60.782 58.000 -0.125 0.000 1.226 248 F CB -0.521 38.310 39.000 -0.282 0.000 0.983 248 F HN 0.404 nan 8.300 nan 0.000 0.479 249 Y N 0.712 120.972 120.300 -0.067 0.000 2.569 249 Y HA -0.155 4.397 4.550 0.004 0.000 0.293 249 Y C 2.769 178.670 175.900 0.001 0.000 1.144 249 Y CA 1.077 59.153 58.100 -0.040 0.000 1.321 249 Y CB -0.846 37.671 38.460 0.096 0.000 0.982 249 Y HN 0.259 nan 8.280 nan 0.000 0.558 250 S N -1.940 113.793 115.700 0.055 0.000 2.469 250 S HA -0.175 4.297 4.470 0.004 0.000 0.238 250 S C 2.011 176.592 174.600 -0.032 0.000 0.998 250 S CA 1.113 59.344 58.200 0.052 0.000 0.957 250 S CB -0.547 62.681 63.200 0.046 0.000 0.764 250 S HN 0.326 nan 8.310 nan 0.000 0.514 251 S N 1.357 116.909 115.700 -0.247 0.000 2.419 251 S HA 0.029 4.502 4.470 0.004 0.000 0.235 251 S C 0.984 175.298 174.600 -0.478 0.000 1.019 251 S CA 1.100 59.045 58.200 -0.424 0.000 0.982 251 S CB -0.578 62.174 63.200 -0.748 0.000 0.789 251 S HN 0.649 nan 8.310 nan 0.000 0.490 252 F N 1.250 121.089 119.950 -0.184 0.000 2.802 252 F HA 0.200 4.729 4.527 0.004 0.000 0.300 252 F C 1.610 177.362 175.800 -0.080 0.000 1.168 252 F CA 0.063 58.005 58.000 -0.097 0.000 1.433 252 F CB -0.581 38.411 39.000 -0.014 0.000 1.115 252 F HN 0.136 nan 8.300 nan 0.000 0.582 253 L N -0.417 120.818 121.223 0.019 0.000 2.131 253 L HA -0.150 4.192 4.340 0.004 0.000 0.210 253 L C 1.874 178.703 176.870 -0.069 0.000 1.092 253 L CA 1.142 55.987 54.840 0.008 0.000 0.759 253 L CB -0.329 41.747 42.059 0.028 0.000 0.903 253 L HN 0.204 nan 8.230 nan 0.000 0.435 254 V N -7.075 112.694 119.914 -0.243 0.000 3.398 254 V HA 0.343 4.465 4.120 0.004 0.000 0.298 254 V C 0.309 176.261 176.094 -0.235 0.000 1.496 254 V CA -0.416 61.713 62.300 -0.285 0.000 1.044 254 V CB 0.494 31.909 31.823 -0.681 0.000 0.880 254 V HN 0.124 nan 8.190 nan 0.000 0.443 255 S N 1.566 117.144 115.700 -0.202 0.000 2.521 255 S HA 0.536 5.008 4.470 0.004 0.000 0.295 255 S C 0.316 174.930 174.600 0.024 0.000 1.098 255 S CA -0.543 57.566 58.200 -0.153 0.000 0.999 255 S CB 1.833 64.826 63.200 -0.345 0.000 1.034 255 S HN 0.320 nan 8.310 nan 0.000 0.483 256 N N 1.593 120.337 118.700 0.073 0.000 2.250 256 N HA 0.023 4.766 4.740 0.004 0.000 0.181 256 N C 0.523 176.156 175.510 0.205 0.000 1.017 256 N CA 0.831 53.964 53.050 0.138 0.000 0.866 256 N CB 0.092 38.635 38.487 0.093 0.000 0.985 256 N HN 0.582 nan 8.380 nan 0.000 0.429 257 R N 0.150 120.741 120.500 0.152 0.000 2.651 257 R HA 0.466 4.809 4.340 0.004 0.000 0.278 257 R C -1.927 174.470 176.300 0.162 0.000 1.010 257 R CA -0.391 55.816 56.100 0.178 0.000 0.896 257 R CB 1.655 31.964 30.300 0.015 0.000 1.211 257 R HN -0.269 nan 8.270 nan 0.000 0.456 258 V N 3.105 123.133 119.914 0.190 0.000 2.540 258 V HA 0.424 4.546 4.120 0.004 0.000 0.302 258 V C -0.601 175.742 176.094 0.416 0.000 1.035 258 V CA -0.759 61.655 62.300 0.190 0.000 0.873 258 V CB 1.834 33.584 31.823 -0.121 0.000 0.992 258 V HN 0.812 nan 8.190 nan 0.000 0.428 259 E N 2.660 123.089 120.200 0.382 0.000 2.207 259 E HA 0.755 5.108 4.350 0.004 0.000 0.270 259 E C -1.494 175.293 176.600 0.312 0.000 0.927 259 E CA -0.764 55.841 56.400 0.343 0.000 0.799 259 E CB 2.786 32.678 29.700 0.320 0.000 1.172 259 E HN 0.415 nan 8.360 nan 0.000 0.404 260 V N 2.854 122.893 119.914 0.209 0.000 2.525 260 V HA 0.286 4.409 4.120 0.004 0.000 0.299 260 V C -1.475 174.582 176.094 -0.061 0.000 1.034 260 V CA -0.832 61.531 62.300 0.105 0.000 0.863 260 V CB 0.786 32.585 31.823 -0.040 0.000 0.999 260 V HN 0.597 nan 8.190 nan 0.000 0.423 261 Y N 2.269 122.608 120.300 0.066 0.000 2.328 261 Y HA 0.671 5.223 4.550 0.004 0.000 0.337 261 Y C 0.473 176.328 175.900 -0.076 0.000 0.966 261 Y CA -0.422 57.668 58.100 -0.017 0.000 1.136 261 Y CB 2.229 40.631 38.460 -0.097 0.000 1.170 261 Y HN 0.562 nan 8.280 nan 0.000 0.470 262 T N 4.316 118.899 114.554 0.049 0.000 2.921 262 T HA 0.423 4.775 4.350 0.004 0.000 0.297 262 T C -1.554 173.155 174.700 0.016 0.000 1.013 262 T CA -0.888 61.217 62.100 0.007 0.000 0.990 262 T CB 0.794 69.650 68.868 -0.021 0.000 1.023 262 T HN 0.635 nan 8.240 nan 0.000 0.447 263 K N 4.077 124.472 120.400 -0.009 0.000 2.376 263 K HA 0.526 4.848 4.320 0.004 0.000 0.257 263 K C 0.486 177.095 176.600 0.015 0.000 0.939 263 K CA -0.691 55.601 56.287 0.009 0.000 0.809 263 K CB 1.423 33.910 32.500 -0.020 0.000 1.121 263 K HN 0.563 nan 8.250 nan 0.000 0.425 264 K N 2.606 123.027 120.400 0.036 0.000 2.262 264 K HA 0.040 4.362 4.320 0.004 0.000 0.200 264 K C -0.655 175.959 176.600 0.024 0.000 1.058 264 K CA 0.629 56.928 56.287 0.020 0.000 0.974 264 K CB 0.490 33.002 32.500 0.019 0.000 0.910 264 K HN 0.728 nan 8.250 nan 0.000 0.484 265 E N 0.261 120.484 120.200 0.038 0.000 2.640 265 E HA 0.152 4.505 4.350 0.004 0.000 0.360 265 E C -1.195 175.428 176.600 0.038 0.000 1.014 265 E CA -0.317 56.103 56.400 0.033 0.000 0.757 265 E CB 0.789 30.508 29.700 0.032 0.000 1.565 265 E HN 0.062 nan 8.360 nan 0.000 0.381 266 D N 0.608 121.027 120.400 0.031 0.000 2.554 266 D HA -0.194 4.448 4.640 0.004 0.000 0.178 266 D C -0.351 175.960 176.300 0.020 0.000 1.054 266 D CA 1.825 55.842 54.000 0.028 0.000 1.052 266 D CB -0.375 40.442 40.800 0.028 0.000 1.112 266 D HN 0.631 nan 8.370 nan 0.000 0.448 267 Q N -0.300 119.516 119.800 0.026 0.000 2.337 267 Q HA 0.685 5.027 4.340 0.004 0.000 0.266 267 Q C -0.279 175.699 176.000 -0.037 0.000 1.023 267 Q CA -0.585 55.208 55.803 -0.017 0.000 0.829 267 Q CB 2.324 31.084 28.738 0.037 0.000 1.306 267 Q HN 0.211 nan 8.270 nan 0.000 0.449 268 I N 2.442 122.916 120.570 -0.161 0.000 2.433 268 I HA 0.390 4.563 4.170 0.004 0.000 0.292 268 I C -1.211 174.744 176.117 -0.270 0.000 1.001 268 I CA -0.785 60.431 61.300 -0.140 0.000 1.119 268 I CB 1.067 38.968 38.000 -0.165 0.000 1.289 268 I HN 0.544 nan 8.210 nan 0.000 0.438 269 Y N 4.482 124.788 120.300 0.011 0.000 2.485 269 Y HA 0.527 5.079 4.550 0.004 0.000 0.345 269 Y C -0.037 175.859 175.900 -0.008 0.000 0.998 269 Y CA -0.769 57.349 58.100 0.031 0.000 1.059 269 Y CB 2.035 40.517 38.460 0.037 0.000 1.234 269 Y HN 0.427 nan 8.280 nan 0.000 0.461 270 R N 2.637 123.217 120.500 0.134 0.000 2.387 270 R HA 0.310 4.653 4.340 0.004 0.000 0.314 270 R C -1.887 174.455 176.300 0.070 0.000 0.958 270 R CA -0.588 55.443 56.100 -0.115 0.000 0.846 270 R CB 0.949 31.090 30.300 -0.264 0.000 1.147 270 R HN 0.879 nan 8.270 nan 0.000 0.447 271 W N 3.658 124.878 121.300 -0.135 0.000 2.520 271 W HA 0.462 5.124 4.660 0.003 0.000 0.323 271 W C -1.160 175.352 176.519 -0.012 0.000 1.062 271 W CA -0.380 56.955 57.345 -0.016 0.000 1.215 271 W CB 1.743 31.168 29.460 -0.058 0.000 1.340 271 W HN 0.503 nan 8.180 nan 0.000 0.516 272 S N 4.615 120.080 115.700 -0.391 0.000 2.536 272 S HA 0.735 5.207 4.470 0.004 0.000 0.271 272 S C -1.460 172.779 174.600 -0.602 0.000 1.134 272 S CA -0.492 57.511 58.200 -0.328 0.000 0.897 272 S CB 1.653 64.732 63.200 -0.202 0.000 1.094 272 S HN 0.569 nan 8.310 nan 0.000 0.473 273 S N 1.504 117.042 115.700 -0.270 0.000 2.547 273 S HA 0.466 4.938 4.470 0.004 0.000 0.270 273 S C -1.536 173.245 174.600 0.302 0.000 1.150 273 S CA -0.456 57.730 58.200 -0.024 0.000 0.850 273 S CB 1.424 64.653 63.200 0.049 0.000 1.118 273 S HN 0.871 nan 8.310 nan 0.000 0.461 274 D N 2.386 122.921 120.400 0.225 0.000 2.462 274 D HA 0.205 4.848 4.640 0.004 0.000 0.221 274 D C 0.896 177.274 176.300 0.130 0.000 1.173 274 D CA -0.337 53.826 54.000 0.272 0.000 0.831 274 D CB 0.008 40.886 40.800 0.130 0.000 1.001 274 D HN 0.500 nan 8.370 nan 0.000 0.499 275 L N -0.271 120.977 121.223 0.041 0.000 3.843 275 L HA -0.236 4.106 4.340 0.004 0.000 0.411 275 L C -0.572 176.289 176.870 -0.015 0.000 1.205 275 L CA 0.844 55.587 54.840 -0.162 0.000 0.945 275 L CB -1.536 40.049 42.059 -0.791 0.000 1.929 275 L HN 0.172 nan 8.230 nan 0.000 0.934 276 K N -0.490 119.964 120.400 0.089 0.000 3.147 276 K HA 0.607 4.930 4.320 0.004 0.000 0.214 276 K C 1.250 177.908 176.600 0.098 0.000 1.221 276 K CA 0.375 56.700 56.287 0.063 0.000 1.117 276 K CB 0.187 32.707 32.500 0.033 0.000 1.278 276 K HN 0.508 nan 8.250 nan 0.000 0.479 277 G N 0.182 109.110 108.800 0.213 0.000 2.307 277 G HA2 -0.259 3.703 3.960 0.004 0.000 0.210 277 G HA3 -0.259 3.703 3.960 0.004 0.000 0.210 277 G C 0.045 175.021 174.900 0.128 0.000 1.005 277 G CA 0.104 45.314 45.100 0.183 0.000 0.634 277 G HN 0.510 nan 8.290 nan 0.000 0.496 278 S N -0.531 115.180 115.700 0.018 0.000 2.615 278 S HA 0.858 5.330 4.470 0.004 0.000 0.269 278 S C -0.821 173.581 174.600 -0.330 0.000 1.161 278 S CA -0.293 57.688 58.200 -0.365 0.000 0.817 278 S CB 2.132 65.141 63.200 -0.319 0.000 1.131 278 S HN 1.772 nan 8.310 nan 0.000 0.467 279 F N -0.445 119.162 119.950 -0.572 0.000 2.620 279 F HA 0.932 5.461 4.527 0.004 0.000 0.320 279 F C -0.430 175.105 175.800 -0.442 0.000 1.069 279 F CA -0.741 56.913 58.000 -0.577 0.000 0.953 279 F CB 1.501 40.042 39.000 -0.765 0.000 1.322 279 F HN 0.861 nan 8.300 nan 0.000 0.479 280 S N 0.808 116.295 115.700 -0.355 0.000 2.536 280 S HA 0.888 5.361 4.470 0.004 0.000 0.298 280 S C -1.472 173.078 174.600 -0.084 0.000 1.083 280 S CA -0.696 57.347 58.200 -0.262 0.000 0.995 280 S CB 1.714 64.754 63.200 -0.267 0.000 1.058 280 S HN 0.786 nan 8.310 nan 0.000 0.488 281 V N 3.532 123.474 119.914 0.046 0.000 2.588 281 V HA 0.669 4.791 4.120 0.004 0.000 0.304 281 V C -0.770 175.413 176.094 0.148 0.000 1.042 281 V CA -0.675 61.728 62.300 0.171 0.000 0.877 281 V CB 1.502 33.503 31.823 0.297 0.000 0.996 281 V HN 1.095 nan 8.190 nan 0.000 0.425 282 N N 2.407 121.227 118.700 0.201 0.000 2.494 282 N HA 0.362 5.104 4.740 0.004 0.000 0.270 282 N C -1.060 174.600 175.510 0.250 0.000 1.285 282 N CA -0.794 52.384 53.050 0.214 0.000 0.812 282 N CB 2.897 41.480 38.487 0.159 0.000 1.557 282 N HN 0.665 nan 8.380 nan 0.000 0.487 283 E N 0.534 120.805 120.200 0.118 0.000 2.349 283 E HA 0.273 4.626 4.350 0.004 0.000 0.265 283 E C -0.472 176.102 176.600 -0.043 0.000 1.064 283 E CA -0.648 55.620 56.400 -0.219 0.000 0.886 283 E CB 0.717 30.190 29.700 -0.378 0.000 1.036 283 E HN 0.430 nan 8.360 nan 0.000 0.413 284 I N 4.157 124.687 120.570 -0.067 0.000 2.388 284 I HA 0.132 4.304 4.170 0.004 0.000 0.281 284 I C 1.252 177.386 176.117 0.028 0.000 1.046 284 I CA -0.152 61.191 61.300 0.072 0.000 1.187 284 I CB 0.176 38.307 38.000 0.220 0.000 1.351 284 I HN 0.682 nan 8.210 nan 0.000 0.472 285 K N 4.536 124.948 120.400 0.020 0.000 2.148 285 K HA 0.017 4.340 4.320 0.004 0.000 0.204 285 K C 1.249 177.870 176.600 0.035 0.000 1.050 285 K CA 1.653 57.944 56.287 0.007 0.000 0.942 285 K CB -0.324 32.183 32.500 0.011 0.000 0.724 285 K HN 0.611 nan 8.250 nan 0.000 0.446 286 K N 0.241 120.674 120.400 0.056 0.000 3.022 286 K HA 0.425 4.747 4.320 0.004 0.000 0.178 286 K C 0.184 176.831 176.600 0.078 0.000 1.089 286 K CA -0.362 55.955 56.287 0.050 0.000 0.916 286 K CB -0.755 31.753 32.500 0.013 0.000 1.159 286 K HN 0.448 nan 8.250 nan 0.000 0.592 287 Y N 0.615 120.911 120.300 -0.008 0.000 2.584 287 Y HA 0.021 4.573 4.550 0.004 0.000 0.317 287 Y C 1.252 177.137 175.900 -0.026 0.000 1.208 287 Y CA 0.450 58.544 58.100 -0.011 0.000 1.299 287 Y CB 0.100 38.566 38.460 0.010 0.000 1.047 287 Y HN 0.609 nan 8.280 nan 0.000 0.506 288 D N 0.349 120.730 120.400 -0.033 0.000 2.379 288 D HA -0.150 4.492 4.640 0.004 0.000 0.243 288 D C 1.821 178.023 176.300 -0.164 0.000 1.088 288 D CA 0.716 54.667 54.000 -0.082 0.000 0.925 288 D CB -0.000 40.782 40.800 -0.030 0.000 0.888 288 D HN 0.743 nan 8.370 nan 0.000 0.529 289 Q N -0.890 118.751 119.800 -0.265 0.000 2.302 289 Q HA 0.035 4.378 4.340 0.004 0.000 0.202 289 Q C -0.092 175.693 176.000 -0.358 0.000 0.936 289 Q CA 0.492 56.136 55.803 -0.265 0.000 0.886 289 Q CB 0.177 28.770 28.738 -0.241 0.000 0.986 289 Q HN 0.089 nan 8.270 nan 0.000 0.487 290 E N 0.161 119.990 120.200 -0.618 0.000 2.191 290 E HA 0.399 4.752 4.350 0.004 0.000 0.263 290 E C -0.962 175.424 176.600 -0.358 0.000 0.881 290 E CA -0.362 55.700 56.400 -0.563 0.000 0.757 290 E CB 1.086 30.303 29.700 -0.805 0.000 1.147 290 E HN 0.344 nan 8.360 nan 0.000 0.414 295 K N 2.834 123.273 120.400 0.065 0.000 1.986 295 K HA 0.071 4.393 4.320 0.004 0.000 0.215 295 K C 1.787 178.413 176.600 0.042 0.000 1.033 295 K CA 1.661 57.980 56.287 0.054 0.000 0.962 295 K CB -0.120 32.406 32.500 0.043 0.000 0.755 295 K HN 0.715 nan 8.250 nan 0.000 0.444 296 G N 0.320 109.138 108.800 0.031 0.000 2.439 296 G HA2 -0.075 3.887 3.960 0.004 0.000 0.212 296 G HA3 -0.075 3.887 3.960 0.004 0.000 0.212 296 G C 0.451 175.361 174.900 0.017 0.000 1.199 296 G CA 0.742 45.855 45.100 0.023 0.000 0.807 296 G HN 0.485 nan 8.290 nan 0.000 0.537 297 S N -2.566 113.140 115.700 0.010 0.000 2.625 297 S HA 0.780 5.253 4.470 0.004 0.000 0.271 297 S C -0.486 174.109 174.600 -0.007 0.000 1.161 297 S CA 0.156 58.356 58.200 0.000 0.000 0.820 297 S CB 1.972 65.169 63.200 -0.006 0.000 1.137 297 S HN 1.701 nan 8.310 nan 0.000 0.470 298 G N -0.250 108.540 108.800 -0.017 0.000 2.337 298 G HA2 0.472 4.434 3.960 0.004 0.000 0.298 298 G HA3 0.472 4.434 3.960 0.004 0.000 0.298 298 G C -1.567 173.320 174.900 -0.023 0.000 1.335 298 G CA -0.284 44.803 45.100 -0.022 0.000 0.875 298 G HN 1.084 nan 8.290 nan 0.000 0.579 299 T N 0.362 114.905 114.554 -0.018 0.000 2.991 299 T HA 0.584 4.936 4.350 0.004 0.000 0.303 299 T C -0.690 174.025 174.700 0.025 0.000 1.015 299 T CA -0.622 61.471 62.100 -0.012 0.000 1.007 299 T CB 1.858 70.695 68.868 -0.051 0.000 1.034 299 T HN 0.676 nan 8.240 nan 0.000 0.446 300 K N 4.087 124.531 120.400 0.074 0.000 2.394 300 K HA 0.606 4.928 4.320 0.004 0.000 0.260 300 K C -1.091 175.612 176.600 0.172 0.000 0.967 300 K CA -0.657 55.700 56.287 0.118 0.000 0.855 300 K CB 0.653 33.234 32.500 0.134 0.000 1.101 300 K HN 0.561 nan 8.250 nan 0.000 0.433 301 I N 6.609 127.257 120.570 0.131 0.000 2.330 301 I HA 0.296 4.469 4.170 0.004 0.000 0.289 301 I C -0.320 175.871 176.117 0.123 0.000 1.001 301 I CA -0.779 60.609 61.300 0.147 0.000 1.193 301 I CB 1.319 39.396 38.000 0.128 0.000 1.345 301 I HN 0.494 nan 8.210 nan 0.000 0.461 302 I N 7.470 128.131 120.570 0.153 0.000 2.307 302 I HA 0.299 4.472 4.170 0.004 0.000 0.289 302 I C -0.316 175.778 176.117 -0.039 0.000 1.021 302 I CA -0.468 60.860 61.300 0.047 0.000 1.224 302 I CB 0.861 38.919 38.000 0.097 0.000 1.376 302 I HN 0.327 nan 8.210 nan 0.000 0.470 303 L N 6.215 127.368 121.223 -0.116 0.000 2.265 303 L HA 0.341 4.683 4.340 0.004 0.000 0.288 303 L C 0.085 176.827 176.870 -0.214 0.000 1.058 303 L CA -0.507 54.239 54.840 -0.156 0.000 0.809 303 L CB 0.163 42.111 42.059 -0.185 0.000 1.179 303 L HN 0.505 nan 8.230 nan 0.000 0.429 304 H N 5.440 124.482 119.070 -0.047 0.000 2.820 304 H HA 0.305 4.863 4.556 0.004 0.000 0.278 304 H C -0.138 175.166 175.328 -0.039 0.000 1.142 304 H CA -0.481 55.559 56.048 -0.013 0.000 1.346 304 H CB 0.964 30.739 29.762 0.021 0.000 1.438 304 H HN 0.440 nan 8.280 nan 0.000 0.473 305 L N 3.098 124.340 121.223 0.032 0.000 2.426 305 L HA 0.115 4.457 4.340 0.004 0.000 0.271 305 L C 0.893 177.780 176.870 0.028 0.000 1.169 305 L CA -0.236 54.600 54.840 -0.006 0.000 0.836 305 L CB 0.680 42.741 42.059 0.004 0.000 1.112 305 L HN 0.385 nan 8.230 nan 0.000 0.465 306 K N 1.657 122.065 120.400 0.013 0.000 2.414 306 K HA -0.061 4.261 4.320 0.004 0.000 0.272 306 K C 0.964 177.583 176.600 0.033 0.000 0.993 306 K CA -0.011 56.294 56.287 0.030 0.000 0.964 306 K CB 0.659 33.175 32.500 0.027 0.000 0.925 306 K HN 0.547 nan 8.250 nan 0.000 0.487 307 E N 2.083 122.302 120.200 0.031 0.000 2.097 307 E HA -0.243 4.110 4.350 0.004 0.000 0.196 307 E C 1.233 177.845 176.600 0.020 0.000 1.000 307 E CA 1.484 57.900 56.400 0.026 0.000 0.804 307 E CB 0.210 29.924 29.700 0.023 0.000 0.740 307 E HN 0.592 nan 8.360 nan 0.000 0.454 308 E N -0.480 119.732 120.200 0.019 0.000 2.512 308 E HA -0.085 4.268 4.350 0.004 0.000 0.195 308 E C 0.478 177.084 176.600 0.010 0.000 1.083 308 E CA 0.228 56.635 56.400 0.012 0.000 0.873 308 E CB -0.006 29.701 29.700 0.012 0.000 0.897 308 E HN 0.196 nan 8.360 nan 0.000 0.514 309 C N 2.255 121.570 119.300 0.025 0.000 2.849 309 C HA 0.141 4.603 4.460 0.004 0.000 0.271 309 C C 0.952 175.951 174.990 0.015 0.000 1.519 309 C CA -0.175 58.873 59.018 0.051 0.000 1.783 309 C CB -0.686 27.155 27.740 0.168 0.000 2.869 309 C HN 0.472 nan 8.230 nan 0.000 0.527 310 D N 1.248 121.634 120.400 -0.024 0.000 2.371 310 D HA -0.173 4.470 4.640 0.004 0.000 0.221 310 D C 1.642 177.903 176.300 -0.064 0.000 0.986 310 D CA 0.659 54.651 54.000 -0.013 0.000 0.899 310 D CB -0.360 40.440 40.800 0.001 0.000 0.902 310 D HN 0.737 nan 8.370 nan 0.000 0.530 311 E N -0.114 119.971 120.200 -0.192 0.000 2.268 311 E HA -0.236 4.116 4.350 0.004 0.000 0.195 311 E C 0.759 177.183 176.600 -0.294 0.000 0.995 311 E CA 0.587 56.832 56.400 -0.257 0.000 0.836 311 E CB -0.608 28.895 29.700 -0.328 0.000 0.763 311 E HN 0.339 nan 8.360 nan 0.000 0.491 312 Y N 0.769 121.069 120.300 -0.001 0.000 2.578 312 Y HA 0.162 4.715 4.550 0.005 0.000 0.297 312 Y C 1.539 177.447 175.900 0.013 0.000 1.176 312 Y CA 0.268 58.389 58.100 0.035 0.000 1.315 312 Y CB 0.024 38.555 38.460 0.117 0.000 1.031 312 Y HN 0.058 nan 8.280 nan 0.000 0.524 313 L N -0.517 120.753 121.223 0.079 0.000 2.567 313 L HA 0.083 4.426 4.340 0.004 0.000 0.225 313 L C 0.432 177.309 176.870 0.012 0.000 1.119 313 L CA 0.195 55.067 54.840 0.054 0.000 0.871 313 L CB 0.061 42.145 42.059 0.041 0.000 1.036 313 L HN 0.004 nan 8.230 nan 0.000 0.459 314 E N 0.190 120.351 120.200 -0.066 0.000 2.249 314 E HA 0.009 4.362 4.350 0.004 0.000 0.280 314 E C 0.001 176.492 176.600 -0.183 0.000 1.016 314 E CA -0.102 56.220 56.400 -0.130 0.000 0.830 314 E CB 1.990 31.533 29.700 -0.262 0.000 1.081 314 E HN -0.012 nan 8.360 nan 0.000 0.395 315 D N 2.065 122.437 120.400 -0.047 0.000 2.092 315 D HA -0.241 4.401 4.640 0.004 0.000 0.193 315 D C 1.840 178.117 176.300 -0.039 0.000 0.994 315 D CA 1.701 55.700 54.000 -0.002 0.000 0.828 315 D CB -0.122 40.720 40.800 0.071 0.000 0.963 315 D HN 0.637 nan 8.370 nan 0.000 0.450 316 Y N 0.067 120.384 120.300 0.028 0.000 2.274 316 Y HA -0.063 4.489 4.550 0.003 0.000 0.290 316 Y C 2.033 177.948 175.900 0.024 0.000 1.145 316 Y CA 1.335 59.446 58.100 0.017 0.000 1.203 316 Y CB -0.727 37.737 38.460 0.008 0.000 0.984 316 Y HN -0.159 nan 8.280 nan 0.000 0.533 317 K N 1.206 121.037 120.400 -0.950 0.000 2.062 317 K HA -0.025 4.297 4.320 0.004 0.000 0.205 317 K C 1.826 178.339 176.600 -0.145 0.000 1.051 317 K CA 1.611 57.568 56.287 -0.550 0.000 0.941 317 K CB -0.598 31.519 32.500 -0.638 0.000 0.719 317 K HN 0.522 nan 8.250 nan 0.000 0.440 318 L N 0.485 121.646 121.223 -0.104 0.000 2.017 318 L HA -0.189 4.153 4.340 0.004 0.000 0.208 318 L C 2.330 179.195 176.870 -0.009 0.000 1.073 318 L CA 1.607 56.446 54.840 -0.001 0.000 0.745 318 L CB -0.434 41.638 42.059 0.021 0.000 0.894 318 L HN 0.153 nan 8.230 nan 0.000 0.432 319 K N -0.052 120.340 120.400 -0.014 0.000 2.063 319 K HA -0.262 4.061 4.320 0.004 0.000 0.208 319 K C 2.059 178.650 176.600 -0.016 0.000 1.048 319 K CA 1.783 58.067 56.287 -0.004 0.000 0.928 319 K CB -0.228 32.283 32.500 0.017 0.000 0.713 319 K HN 0.338 nan 8.250 nan 0.000 0.442 320 E N 1.299 121.495 120.200 -0.007 0.000 2.085 320 E HA -0.219 4.134 4.350 0.004 0.000 0.194 320 E C 1.983 178.524 176.600 -0.099 0.000 0.994 320 E CA 1.092 57.478 56.400 -0.024 0.000 0.801 320 E CB -0.007 29.708 29.700 0.025 0.000 0.743 320 E HN 0.266 nan 8.360 nan 0.000 0.453 321 L N 0.472 121.642 121.223 -0.088 0.000 2.072 321 L HA -0.115 4.227 4.340 0.004 0.000 0.205 321 L C 2.694 179.476 176.870 -0.147 0.000 1.079 321 L CA 0.677 55.411 54.840 -0.176 0.000 0.752 321 L CB -0.350 41.711 42.059 0.003 0.000 0.906 321 L HN 0.227 nan 8.230 nan 0.000 0.436 322 I N 0.194 120.739 120.570 -0.041 0.000 2.194 322 I HA -0.342 3.830 4.170 0.004 0.000 0.246 322 I C 2.466 178.559 176.117 -0.040 0.000 1.093 322 I CA 1.572 62.867 61.300 -0.008 0.000 1.355 322 I CB -0.200 37.798 38.000 -0.004 0.000 1.046 322 I HN 0.236 nan 8.210 nan 0.000 0.413 323 K N 0.345 120.698 120.400 -0.078 0.000 2.103 323 K HA -0.163 4.159 4.320 0.004 0.000 0.204 323 K C 2.177 178.702 176.600 -0.125 0.000 1.052 323 K CA 0.898 57.133 56.287 -0.086 0.000 0.945 323 K CB -0.071 32.383 32.500 -0.075 0.000 0.722 323 K HN 0.173 nan 8.250 nan 0.000 0.443 324 K N 0.026 120.286 120.400 -0.233 0.000 2.103 324 K HA -0.096 4.226 4.320 0.004 0.000 0.204 324 K C 0.775 177.246 176.600 -0.215 0.000 1.052 324 K CA 1.219 57.310 56.287 -0.327 0.000 0.945 324 K CB 0.224 32.346 32.500 -0.631 0.000 0.722 324 K HN 0.135 nan 8.250 nan 0.000 0.443 325 Y N -0.595 119.698 120.300 -0.012 0.000 2.507 325 Y HA 0.251 4.803 4.550 0.004 0.000 0.254 325 Y C 1.559 177.469 175.900 0.016 0.000 1.171 325 Y CA -0.251 57.848 58.100 -0.001 0.000 1.238 325 Y CB 0.890 39.324 38.460 -0.043 0.000 1.148 325 Y HN -0.058 nan 8.280 nan 0.000 0.525 326 S N -0.740 115.024 115.700 0.108 0.000 2.512 326 S HA -0.001 4.472 4.470 0.004 0.000 0.216 326 S C 1.593 176.192 174.600 -0.003 0.000 1.006 326 S CA -0.019 58.218 58.200 0.061 0.000 0.915 326 S CB 0.196 63.407 63.200 0.018 0.000 0.824 326 S HN 0.446 nan 8.310 nan 0.000 0.497 327 E N 0.678 120.832 120.200 -0.076 0.000 2.187 327 E HA -0.169 4.184 4.350 0.004 0.000 0.199 327 E C 0.227 176.516 176.600 -0.519 0.000 1.004 327 E CA 1.274 57.461 56.400 -0.354 0.000 0.813 327 E CB -0.166 29.217 29.700 -0.528 0.000 0.736 327 E HN 0.558 nan 8.360 nan 0.000 0.468 328 F N -0.157 119.798 119.950 0.008 0.000 2.654 328 F HA 0.208 4.738 4.527 0.004 0.000 0.303 328 F C 0.443 176.243 175.800 0.000 0.000 1.099 328 F CA -0.307 57.692 58.000 -0.002 0.000 1.270 328 F CB 0.717 39.718 39.000 0.002 0.000 1.024 328 F HN -0.162 nan 8.300 nan 0.000 0.548 329 I N 1.712 122.356 120.570 0.123 0.000 2.337 329 I HA 0.108 4.280 4.170 0.004 0.000 0.291 329 I C 0.563 176.695 176.117 0.025 0.000 1.046 329 I CA -0.013 61.351 61.300 0.106 0.000 1.324 329 I CB 1.059 39.133 38.000 0.123 0.000 1.409 329 I HN 0.157 nan 8.210 nan 0.000 0.494 330 K N 5.830 126.191 120.400 -0.064 0.000 2.675 330 K HA 0.307 4.630 4.320 0.004 0.000 0.213 330 K C -0.927 175.385 176.600 -0.481 0.000 1.074 330 K CA 0.020 56.163 56.287 -0.240 0.000 1.172 330 K CB 0.140 32.464 32.500 -0.293 0.000 0.927 330 K HN 0.277 nan 8.250 nan 0.000 0.471 331 F N 1.447 121.402 119.950 0.009 0.000 2.540 331 F HA 0.320 4.850 4.527 0.004 0.000 0.317 331 F C -2.045 173.754 175.800 -0.001 0.000 1.104 331 F CA -2.930 55.074 58.000 0.006 0.000 0.913 331 F CB 1.259 40.265 39.000 0.010 0.000 1.170 331 F HN -0.049 nan 8.300 nan 0.000 0.450 332 P HA 0.238 nan 4.420 nan 0.000 0.269 332 P C -0.711 176.639 177.300 0.083 0.000 1.209 332 P CA 0.202 63.353 63.100 0.085 0.000 0.776 332 P CB 1.117 32.851 31.700 0.057 0.000 0.876 333 I N 1.359 121.954 120.570 0.040 0.000 2.436 333 I HA 0.288 4.460 4.170 0.004 0.000 0.289 333 I C 0.516 176.625 176.117 -0.014 0.000 1.010 333 I CA -0.615 60.702 61.300 0.029 0.000 1.098 333 I CB 2.039 40.058 38.000 0.031 0.000 1.266 333 I HN 0.312 nan 8.210 nan 0.000 0.434 334 E N 7.022 127.207 120.200 -0.024 0.000 2.145 334 E HA 0.440 4.793 4.350 0.004 0.000 0.270 334 E C -1.313 175.230 176.600 -0.095 0.000 0.906 334 E CA -0.738 55.592 56.400 -0.117 0.000 0.761 334 E CB 2.082 31.676 29.700 -0.177 0.000 1.116 334 E HN 0.564 nan 8.360 nan 0.000 0.408 335 I N 4.721 125.218 120.570 -0.121 0.000 2.321 335 I HA 0.321 4.493 4.170 0.004 0.000 0.291 335 I C -1.055 175.016 176.117 -0.077 0.000 0.998 335 I CA -0.654 60.629 61.300 -0.028 0.000 1.227 335 I CB 0.423 38.424 38.000 0.003 0.000 1.368 335 I HN 0.556 nan 8.210 nan 0.000 0.466 336 W N 6.613 127.923 121.300 0.016 0.000 2.272 336 W HA 0.507 5.169 4.660 0.003 0.000 0.318 336 W C 1.081 177.610 176.519 0.016 0.000 1.255 336 W CA 0.743 58.097 57.345 0.015 0.000 1.200 336 W CB 0.744 30.212 29.460 0.013 0.000 1.170 336 W HN 0.686 nan 8.180 nan 0.000 0.549 337 S N 0.000 115.838 115.700 0.229 0.000 2.498 337 S HA 0.000 4.472 4.470 0.004 0.000 0.327 337 S CA 0.000 58.287 58.200 0.145 0.000 1.107 337 S CB 0.000 63.290 63.200 0.149 0.000 0.593 337 S HN 0.000 nan 8.310 nan 0.000 0.517