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 3lur_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXEYQLQQLA SLTLVGIKET YENGRQAQQH IAGFWQRCYQ EGVIADLQLK DATA SEQUENCE NNGDLAGILG LCIPELDGKX SYXIAVTGXX XXXIAKYDVI TLASSKYXVF DATA SEQUENCE EAQGAVPKAV QQKXEEVHHY IHQYQANTVK SAPFFELYQD GDTTSEKYIT DATA SEQUENCE EIWXPVKG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.845 174.900 -0.091 0.000 0.946 0 G CA 0.000 45.103 45.100 0.006 0.000 0.502 3 Y N -1.311 118.781 120.300 -0.345 0.000 2.750 3 Y HA 0.539 5.089 4.550 0.000 0.000 0.335 3 Y C -1.688 173.957 175.900 -0.424 0.000 1.252 3 Y CA -1.074 56.690 58.100 -0.561 0.000 1.064 3 Y CB 1.048 38.858 38.460 -1.084 0.000 1.321 3 Y HN 0.218 nan 8.280 nan 0.000 0.451 4 Q N 1.770 121.424 119.800 -0.244 0.000 2.365 4 Q HA 0.540 4.880 4.340 0.000 0.000 0.269 4 Q C -1.325 174.603 176.000 -0.122 0.000 1.061 4 Q CA -0.861 54.817 55.803 -0.208 0.000 0.816 4 Q CB 3.261 31.850 28.738 -0.248 0.000 1.325 4 Q HN 0.824 nan 8.270 nan 0.000 0.446 5 L N 2.516 123.711 121.223 -0.046 0.000 2.292 5 L HA 0.375 4.716 4.340 0.000 0.000 0.284 5 L C 0.043 176.887 176.870 -0.045 0.000 1.065 5 L CA -0.372 54.456 54.840 -0.020 0.000 0.806 5 L CB 0.800 42.884 42.059 0.041 0.000 1.175 5 L HN 0.318 nan 8.230 nan 0.000 0.431 6 Q N 3.198 122.990 119.800 -0.013 0.000 2.389 6 Q HA 0.384 4.724 4.340 0.000 0.000 0.277 6 Q C -1.366 174.775 176.000 0.234 0.000 1.082 6 Q CA -0.630 55.218 55.803 0.075 0.000 0.810 6 Q CB 3.179 31.918 28.738 0.001 0.000 1.374 6 Q HN 0.513 nan 8.270 nan 0.000 0.422 7 Q N 1.894 121.832 119.800 0.229 0.000 2.331 7 Q HA 0.607 4.947 4.340 0.000 0.000 0.267 7 Q C -1.398 174.773 176.000 0.285 0.000 1.006 7 Q CA -0.352 55.603 55.803 0.252 0.000 0.818 7 Q CB 1.210 30.035 28.738 0.144 0.000 1.276 7 Q HN 0.577 nan 8.270 nan 0.000 0.450 8 L N 2.768 124.212 121.223 0.369 0.000 2.317 8 L HA 0.749 5.089 4.340 0.000 0.000 0.281 8 L C 0.098 177.080 176.870 0.188 0.000 1.024 8 L CA -0.868 54.135 54.840 0.272 0.000 0.810 8 L CB 1.669 43.899 42.059 0.286 0.000 1.240 8 L HN 0.756 nan 8.230 nan 0.000 0.427 9 A N 1.973 124.862 122.820 0.115 0.000 2.280 9 A HA 0.339 4.659 4.320 0.000 0.000 0.268 9 A C 0.346 177.969 177.584 0.064 0.000 1.111 9 A CA -0.232 51.852 52.037 0.078 0.000 0.814 9 A CB 0.671 19.702 19.000 0.051 0.000 1.093 9 A HN 0.657 nan 8.150 nan 0.000 0.498 10 S N -0.833 114.894 115.700 0.045 0.000 2.552 10 S HA 0.375 4.845 4.470 0.000 0.000 0.289 10 S C -0.386 174.214 174.600 0.000 0.000 1.304 10 S CA 0.090 58.306 58.200 0.027 0.000 1.063 10 S CB -0.776 62.435 63.200 0.020 0.000 0.848 10 S HN 0.448 nan 8.310 nan 0.000 0.499 11 L N 3.636 124.847 121.223 -0.021 0.000 2.388 11 L HA 0.446 4.786 4.340 0.000 0.000 0.264 11 L C -0.131 176.699 176.870 -0.068 0.000 0.998 11 L CA -0.852 53.953 54.840 -0.057 0.000 0.817 11 L CB 2.556 44.553 42.059 -0.103 0.000 1.338 11 L HN 0.516 nan 8.230 nan 0.000 0.414 12 T N 3.572 118.082 114.554 -0.072 0.000 2.744 12 T HA 0.570 4.920 4.350 0.000 0.000 0.291 12 T C -0.237 174.398 174.700 -0.109 0.000 0.957 12 T CA -0.282 61.773 62.100 -0.074 0.000 1.002 12 T CB 0.486 69.321 68.868 -0.055 0.000 0.919 12 T HN 0.226 nan 8.240 nan 0.000 0.468 13 L N 3.372 124.521 121.223 -0.123 0.000 2.334 13 L HA 0.751 5.091 4.340 0.000 0.000 0.276 13 L C -0.608 176.177 176.870 -0.141 0.000 1.014 13 L CA -1.164 53.578 54.840 -0.164 0.000 0.815 13 L CB 1.883 43.818 42.059 -0.206 0.000 1.268 13 L HN 0.306 nan 8.230 nan 0.000 0.428 14 V N 1.715 121.525 119.914 -0.173 0.000 2.531 14 V HA 0.938 5.058 4.120 0.000 0.000 0.301 14 V C 0.262 176.178 176.094 -0.296 0.000 1.034 14 V CA -0.099 62.093 62.300 -0.181 0.000 0.865 14 V CB 1.387 33.107 31.823 -0.172 0.000 0.995 14 V HN 1.041 nan 8.190 nan 0.000 0.424 15 G N 4.400 113.052 108.800 -0.247 0.000 2.435 15 G HA2 0.460 4.420 3.960 0.000 0.000 0.228 15 G HA3 0.460 4.420 3.960 0.000 0.000 0.228 15 G C -1.749 173.137 174.900 -0.023 0.000 1.198 15 G CA -0.584 44.345 45.100 -0.286 0.000 0.948 15 G HN 0.524 nan 8.290 nan 0.000 0.487 16 I N 1.133 121.715 120.570 0.020 0.000 2.436 16 I HA 0.470 4.640 4.170 0.000 0.000 0.289 16 I C -0.353 175.889 176.117 0.207 0.000 1.010 16 I CA -0.636 60.745 61.300 0.136 0.000 1.098 16 I CB 2.205 40.302 38.000 0.162 0.000 1.266 16 I HN 0.349 nan 8.210 nan 0.000 0.434 17 K N 6.144 126.629 120.400 0.141 0.000 2.221 17 K HA 0.557 4.877 4.320 0.000 0.000 0.258 17 K C -0.984 175.694 176.600 0.131 0.000 0.944 17 K CA -0.483 55.891 56.287 0.145 0.000 0.823 17 K CB 1.652 34.169 32.500 0.029 0.000 1.113 17 K HN 0.567 nan 8.250 nan 0.000 0.431 18 E N 1.453 121.787 120.200 0.224 0.000 2.288 18 E HA 0.306 4.656 4.350 0.000 0.000 0.268 18 E C -1.245 175.185 176.600 -0.284 0.000 0.885 18 E CA -0.967 55.390 56.400 -0.072 0.000 0.767 18 E CB 2.454 32.086 29.700 -0.113 0.000 1.220 18 E HN 0.427 nan 8.360 nan 0.000 0.427 19 T N 1.726 115.991 114.554 -0.482 0.000 2.829 19 T HA 0.489 4.839 4.350 0.000 0.000 0.280 19 T C -1.202 173.117 174.700 -0.637 0.000 0.999 19 T CA -0.555 61.311 62.100 -0.389 0.000 0.983 19 T CB 0.382 69.154 68.868 -0.160 0.000 0.968 19 T HN 0.242 nan 8.240 nan 0.000 0.446 20 Y N 0.172 120.488 120.300 0.027 0.000 2.598 20 Y HA 0.390 4.940 4.550 0.000 0.000 0.340 20 Y C 1.580 177.493 175.900 0.022 0.000 1.038 20 Y CA -1.281 56.818 58.100 -0.002 0.000 1.100 20 Y CB 1.237 39.703 38.460 0.011 0.000 1.281 20 Y HN 0.660 nan 8.280 nan 0.000 0.488 21 E N 0.675 120.988 120.200 0.188 0.000 2.204 21 E HA -0.150 4.200 4.350 0.000 0.000 0.195 21 E C -0.557 176.115 176.600 0.120 0.000 0.990 21 E CA 1.115 57.586 56.400 0.118 0.000 0.821 21 E CB 0.155 29.913 29.700 0.096 0.000 0.750 21 E HN 0.758 nan 8.360 nan 0.000 0.477 22 N N -4.066 114.724 118.700 0.150 0.000 3.227 22 N HA 0.091 4.831 4.740 0.000 0.000 0.241 22 N C 0.523 176.116 175.510 0.139 0.000 1.480 22 N CA -0.157 52.970 53.050 0.127 0.000 0.886 22 N CB 0.189 38.730 38.487 0.091 0.000 1.406 22 N HN -0.113 nan 8.380 nan 0.000 0.514 23 G N -0.296 108.581 108.800 0.128 0.000 2.450 23 G HA2 -0.314 3.646 3.960 0.000 0.000 0.220 23 G HA3 -0.314 3.646 3.960 0.000 0.000 0.220 23 G C 1.234 176.187 174.900 0.089 0.000 1.130 23 G CA 1.214 46.395 45.100 0.134 0.000 0.760 23 G HN 0.707 nan 8.290 nan 0.000 0.557 24 R N -0.011 120.531 120.500 0.071 0.000 2.062 24 R HA -0.040 4.300 4.340 0.000 0.000 0.231 24 R C 2.566 178.887 176.300 0.034 0.000 1.136 24 R CA 1.739 57.867 56.100 0.047 0.000 0.948 24 R CB -0.435 29.892 30.300 0.044 0.000 0.845 24 R HN 0.467 nan 8.270 nan 0.000 0.430 25 Q N -0.194 119.640 119.800 0.058 0.000 2.124 25 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 25 Q C 1.873 177.824 176.000 -0.081 0.000 0.977 25 Q CA 1.609 57.458 55.803 0.077 0.000 0.850 25 Q CB -0.121 28.700 28.738 0.138 0.000 0.901 25 Q HN 0.481 nan 8.270 nan 0.000 0.429 26 A N 0.580 123.291 122.820 -0.181 0.000 1.902 26 A HA -0.277 4.043 4.320 0.000 0.000 0.217 26 A C 1.992 179.386 177.584 -0.317 0.000 1.181 26 A CA 1.766 53.500 52.037 -0.505 0.000 0.623 26 A CB -0.771 18.214 19.000 -0.025 0.000 0.818 26 A HN 0.506 nan 8.150 nan 0.000 0.443 27 Q N -0.034 119.699 119.800 -0.112 0.000 2.084 27 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 27 Q C 2.013 177.961 176.000 -0.088 0.000 0.978 27 Q CA 2.268 58.029 55.803 -0.070 0.000 0.844 27 Q CB -0.468 28.272 28.738 0.004 0.000 0.898 27 Q HN 0.758 nan 8.270 nan 0.000 0.426 28 Q N -1.497 118.255 119.800 -0.080 0.000 2.364 28 Q HA -0.139 4.202 4.340 0.000 0.000 0.207 28 Q C 1.043 176.901 176.000 -0.236 0.000 0.970 28 Q CA 1.277 57.005 55.803 -0.125 0.000 0.888 28 Q CB 0.073 28.741 28.738 -0.116 0.000 0.951 28 Q HN 0.604 nan 8.270 nan 0.000 0.469 29 H N -1.233 117.710 119.070 -0.212 0.000 2.740 29 H HA 0.180 4.736 4.556 0.000 0.000 0.265 29 H C 1.494 176.788 175.328 -0.057 0.000 0.978 29 H CA -0.072 55.890 56.048 -0.144 0.000 1.198 29 H CB 0.509 30.111 29.762 -0.265 0.000 1.467 29 H HN 0.088 nan 8.280 nan 0.000 0.511 30 I N 0.572 121.093 120.570 -0.081 0.000 2.118 30 I HA -0.337 3.833 4.170 0.000 0.000 0.241 30 I C 2.524 178.726 176.117 0.141 0.000 1.070 30 I CA 1.331 62.536 61.300 -0.158 0.000 1.327 30 I CB -0.246 37.542 38.000 -0.352 0.000 1.034 30 I HN 0.347 nan 8.210 nan 0.000 0.405 31 A N 0.726 123.608 122.820 0.104 0.000 1.883 31 A HA -0.189 4.131 4.320 0.000 0.000 0.217 31 A C 2.412 180.126 177.584 0.216 0.000 1.186 31 A CA 2.118 54.244 52.037 0.148 0.000 0.624 31 A CB -1.495 17.535 19.000 0.050 0.000 0.822 31 A HN 0.499 nan 8.150 nan 0.000 0.444 32 G N -1.782 107.119 108.800 0.169 0.000 2.422 32 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 32 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 32 G C 1.393 176.449 174.900 0.260 0.000 1.140 32 G CA 1.027 46.231 45.100 0.172 0.000 0.775 32 G HN 0.406 nan 8.290 nan 0.000 0.545 33 F N 0.538 120.570 119.950 0.137 0.000 2.075 33 F HA -0.004 4.523 4.527 0.000 0.000 0.297 33 F C 2.346 178.195 175.800 0.082 0.000 1.113 33 F CA 0.942 59.004 58.000 0.103 0.000 1.218 33 F CB -0.540 38.508 39.000 0.080 0.000 0.984 33 F HN 0.228 nan 8.300 nan 0.000 0.472 34 W N 0.852 122.397 121.300 0.408 0.000 2.335 34 W HA -0.241 4.419 4.660 0.000 0.000 0.311 34 W C 2.814 179.533 176.519 0.334 0.000 1.213 34 W CA 1.995 59.522 57.345 0.303 0.000 1.274 34 W CB -0.994 28.588 29.460 0.204 0.000 1.148 34 W HN 0.152 nan 8.180 nan 0.000 0.498 35 Q N 0.624 120.706 119.800 0.470 0.000 2.030 35 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 35 Q C 2.245 178.406 176.000 0.269 0.000 0.986 35 Q CA 2.027 58.025 55.803 0.325 0.000 0.843 35 Q CB -0.305 28.547 28.738 0.190 0.000 0.904 35 Q HN 0.272 nan 8.270 nan 0.000 0.420 36 R N -0.561 120.058 120.500 0.199 0.000 2.091 36 R HA -0.140 4.200 4.340 0.000 0.000 0.238 36 R C 2.532 178.895 176.300 0.105 0.000 1.136 36 R CA 1.531 57.697 56.100 0.111 0.000 0.959 36 R CB -0.443 29.875 30.300 0.030 0.000 0.856 36 R HN 0.397 nan 8.270 nan 0.000 0.437 37 C N -0.566 118.808 119.300 0.124 0.000 2.425 37 C HA -0.091 4.369 4.460 0.000 0.000 0.277 37 C C 2.339 177.345 174.990 0.026 0.000 1.280 37 C CA 0.302 59.345 59.018 0.041 0.000 1.744 37 C CB -0.892 26.825 27.740 -0.038 0.000 1.989 37 C HN 0.438 nan 8.230 nan 0.000 0.491 38 Y N 1.234 121.611 120.300 0.129 0.000 2.114 38 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 38 Y C 2.716 178.660 175.900 0.073 0.000 1.143 38 Y CA 1.840 60.006 58.100 0.110 0.000 1.135 38 Y CB -0.735 37.797 38.460 0.121 0.000 0.980 38 Y HN 0.405 nan 8.280 nan 0.000 0.499 39 Q N -0.184 119.754 119.800 0.230 0.000 2.135 39 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 39 Q C 1.671 177.725 176.000 0.090 0.000 0.981 39 Q CA 1.825 57.709 55.803 0.136 0.000 0.856 39 Q CB -0.213 28.588 28.738 0.104 0.000 0.902 39 Q HN 0.587 nan 8.270 nan 0.000 0.425 40 E N -0.905 119.339 120.200 0.074 0.000 2.502 40 E HA 0.039 4.389 4.350 0.000 0.000 0.194 40 E C 0.750 177.375 176.600 0.043 0.000 1.062 40 E CA 0.281 56.707 56.400 0.043 0.000 0.867 40 E CB 0.319 30.035 29.700 0.025 0.000 0.888 40 E HN 0.506 nan 8.360 nan 0.000 0.510 41 G N 0.738 109.572 108.800 0.056 0.000 2.148 41 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 41 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 41 G C 1.011 175.930 174.900 0.033 0.000 0.981 41 G CA 0.414 45.543 45.100 0.048 0.000 0.670 41 G HN 0.250 nan 8.290 nan 0.000 0.528 42 V N 0.957 120.883 119.914 0.020 0.000 2.427 42 V HA -0.132 3.988 4.120 0.000 0.000 0.248 42 V C 2.803 178.860 176.094 -0.062 0.000 1.051 42 V CA 1.799 64.116 62.300 0.028 0.000 1.048 42 V CB -0.413 31.432 31.823 0.037 0.000 0.666 42 V HN 0.487 nan 8.190 nan 0.000 0.456 43 I N 0.889 121.364 120.570 -0.158 0.000 2.179 43 I HA -0.218 3.952 4.170 0.000 0.000 0.242 43 I C 2.733 178.792 176.117 -0.096 0.000 1.088 43 I CA 2.018 63.184 61.300 -0.223 0.000 1.357 43 I CB -1.710 35.971 38.000 -0.532 0.000 1.051 43 I HN 0.311 nan 8.210 nan 0.000 0.409 44 A N 0.524 123.321 122.820 -0.039 0.000 1.902 44 A HA -0.279 4.041 4.320 0.000 0.000 0.217 44 A C 2.145 179.734 177.584 0.009 0.000 1.181 44 A CA 2.235 54.279 52.037 0.011 0.000 0.623 44 A CB -0.848 18.176 19.000 0.039 0.000 0.818 44 A HN 0.435 nan 8.150 nan 0.000 0.443 45 D N -0.229 120.182 120.400 0.017 0.000 2.097 45 D HA -0.108 4.532 4.640 0.000 0.000 0.195 45 D C 1.883 178.174 176.300 -0.014 0.000 0.989 45 D CA 1.257 55.280 54.000 0.039 0.000 0.827 45 D CB -0.196 40.679 40.800 0.125 0.000 0.966 45 D HN 0.409 nan 8.370 nan 0.000 0.456 46 L N -0.015 121.158 121.223 -0.084 0.000 2.046 46 L HA -0.200 4.140 4.340 0.000 0.000 0.208 46 L C 2.663 179.477 176.870 -0.093 0.000 1.077 46 L CA 1.145 55.886 54.840 -0.165 0.000 0.747 46 L CB -0.624 41.296 42.059 -0.231 0.000 0.896 46 L HN 0.172 nan 8.230 nan 0.000 0.432 47 Q N -0.183 119.588 119.800 -0.048 0.000 2.096 47 Q HA -0.264 4.076 4.340 0.000 0.000 0.208 47 Q C 2.242 178.236 176.000 -0.011 0.000 0.993 47 Q CA 1.582 57.378 55.803 -0.012 0.000 0.862 47 Q CB -0.283 28.465 28.738 0.016 0.000 0.915 47 Q HN 0.337 nan 8.270 nan 0.000 0.416 48 L N 0.603 121.822 121.223 -0.007 0.000 2.141 48 L HA -0.153 4.187 4.340 0.000 0.000 0.209 48 L C 1.853 178.716 176.870 -0.012 0.000 1.094 48 L CA 1.698 56.538 54.840 -0.000 0.000 0.763 48 L CB -0.276 41.789 42.059 0.011 0.000 0.908 48 L HN 0.046 nan 8.230 nan 0.000 0.437 49 K N -0.741 119.641 120.400 -0.030 0.000 2.459 49 K HA -0.022 4.298 4.320 0.000 0.000 0.193 49 K C 0.583 177.148 176.600 -0.059 0.000 1.030 49 K CA -0.199 56.063 56.287 -0.042 0.000 1.026 49 K CB -0.167 32.296 32.500 -0.063 0.000 0.809 49 K HN 0.159 nan 8.250 nan 0.000 0.504 50 N N 2.588 121.252 118.700 -0.059 0.000 2.452 50 N HA -0.066 4.674 4.740 0.000 0.000 0.266 50 N C 0.192 175.676 175.510 -0.042 0.000 1.209 50 N CA 0.132 53.145 53.050 -0.061 0.000 0.929 50 N CB 0.582 39.040 38.487 -0.048 0.000 1.063 50 N HN 0.145 nan 8.380 nan 0.000 0.472 51 N N 3.069 121.740 118.700 -0.048 0.000 2.398 51 N HA 0.087 4.828 4.740 0.000 0.000 0.188 51 N C 1.058 176.550 175.510 -0.030 0.000 1.122 51 N CA 0.532 53.561 53.050 -0.034 0.000 0.866 51 N CB -0.137 38.328 38.487 -0.037 0.000 0.970 51 N HN 0.648 nan 8.380 nan 0.000 0.462 52 G N 0.175 108.954 108.800 -0.034 0.000 2.179 52 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 52 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 52 G C 0.551 175.432 174.900 -0.032 0.000 0.977 52 G CA 0.419 45.505 45.100 -0.025 0.000 0.641 52 G HN 0.378 nan 8.290 nan 0.000 0.533 53 D N 0.026 120.396 120.400 -0.049 0.000 2.133 53 D HA -0.022 4.618 4.640 0.000 0.000 0.195 53 D C 1.443 177.701 176.300 -0.071 0.000 0.997 53 D CA 1.063 55.030 54.000 -0.054 0.000 0.840 53 D CB 0.106 40.864 40.800 -0.069 0.000 0.947 53 D HN 0.501 nan 8.370 nan 0.000 0.452 54 L N 0.230 121.388 121.223 -0.108 0.000 2.341 54 L HA 0.486 4.826 4.340 0.000 0.000 0.278 54 L C -0.260 176.571 176.870 -0.066 0.000 1.005 54 L CA -0.933 53.832 54.840 -0.125 0.000 0.818 54 L CB 2.123 44.025 42.059 -0.263 0.000 1.259 54 L HN -0.193 nan 8.230 nan 0.000 0.418 55 A N 3.211 126.024 122.820 -0.012 0.000 3.004 55 A HA 0.683 5.003 4.320 0.000 0.000 0.286 55 A C 0.454 178.065 177.584 0.044 0.000 1.632 55 A CA 0.347 52.395 52.037 0.018 0.000 1.339 55 A CB -0.664 18.358 19.000 0.037 0.000 1.136 55 A HN 0.892 nan 8.150 nan 0.000 0.577 56 G N 0.211 109.033 108.800 0.035 0.000 2.336 56 G HA2 0.346 4.306 3.960 0.000 0.000 0.300 56 G HA3 0.346 4.306 3.960 0.000 0.000 0.300 56 G C -1.028 173.916 174.900 0.074 0.000 1.375 56 G CA -0.979 44.178 45.100 0.095 0.000 0.885 56 G HN 0.433 nan 8.290 nan 0.000 0.599 57 I N 0.150 120.826 120.570 0.177 0.000 2.396 57 I HA 0.415 4.585 4.170 0.000 0.000 0.292 57 I C -0.309 175.957 176.117 0.249 0.000 0.999 57 I CA -0.655 60.741 61.300 0.159 0.000 1.310 57 I CB 1.382 39.519 38.000 0.229 0.000 1.404 57 I HN 0.211 nan 8.210 nan 0.000 0.496 58 L N 5.039 126.296 121.223 0.058 0.000 2.309 58 L HA 0.508 4.848 4.340 0.000 0.000 0.282 58 L C 0.558 177.472 176.870 0.073 0.000 1.036 58 L CA 0.031 54.883 54.840 0.020 0.000 0.806 58 L CB 1.419 43.263 42.059 -0.359 0.000 1.220 58 L HN 0.619 nan 8.230 nan 0.000 0.429 59 G N 3.985 112.962 108.800 0.294 0.000 2.547 59 G HA2 0.604 4.564 3.960 0.000 0.000 0.327 59 G HA3 0.604 4.564 3.960 0.000 0.000 0.327 59 G C -0.880 173.914 174.900 -0.177 0.000 1.118 59 G CA -0.280 44.897 45.100 0.129 0.000 1.022 59 G HN 0.329 nan 8.290 nan 0.000 0.464 60 L N 1.949 122.820 121.223 -0.586 0.000 2.317 60 L HA 0.461 4.801 4.340 0.000 0.000 0.281 60 L C 0.246 176.792 176.870 -0.541 0.000 1.024 60 L CA -0.779 53.823 54.840 -0.397 0.000 0.810 60 L CB 1.988 43.863 42.059 -0.307 0.000 1.240 60 L HN 0.431 nan 8.230 nan 0.000 0.427 61 C N 5.476 124.510 119.300 -0.444 0.000 2.273 61 C HA 0.641 5.101 4.460 0.000 0.000 0.328 61 C C 0.038 174.850 174.990 -0.298 0.000 1.275 61 C CA -0.617 58.157 59.018 -0.408 0.000 1.704 61 C CB -0.966 26.234 27.740 -0.899 0.000 2.326 61 C HN 0.697 nan 8.230 nan 0.000 0.517 62 I N 8.719 129.245 120.570 -0.073 0.000 2.359 62 I HA 0.316 4.486 4.170 0.000 0.000 0.284 62 I C -2.115 174.057 176.117 0.091 0.000 1.018 62 I CA -1.764 59.546 61.300 0.016 0.000 1.173 62 I CB 1.383 39.384 38.000 0.001 0.000 1.326 62 I HN 0.441 nan 8.210 nan 0.000 0.462 63 P HA 0.141 nan 4.420 nan 0.000 0.271 63 P C -0.623 176.742 177.300 0.108 0.000 1.216 63 P CA 0.013 63.207 63.100 0.158 0.000 0.771 63 P CB 0.760 32.575 31.700 0.193 0.000 0.864 64 E N 1.676 121.934 120.200 0.095 0.000 2.355 64 E HA 0.392 4.742 4.350 0.000 0.000 0.261 64 E C 0.169 176.806 176.600 0.062 0.000 0.943 64 E CA -1.124 55.317 56.400 0.068 0.000 0.806 64 E CB 0.984 30.719 29.700 0.059 0.000 1.286 64 E HN 0.275 nan 8.360 nan 0.000 0.424 65 L N 1.424 122.675 121.223 0.047 0.000 2.483 65 L HA -0.048 4.292 4.340 0.000 0.000 0.275 65 L C 0.164 177.059 176.870 0.042 0.000 1.220 65 L CA 0.589 55.454 54.840 0.040 0.000 0.833 65 L CB -0.007 42.070 42.059 0.030 0.000 1.102 65 L HN 0.528 nan 8.230 nan 0.000 0.490 66 D N 1.801 122.224 120.400 0.039 0.000 2.870 66 D HA -0.191 4.449 4.640 0.000 0.000 0.228 66 D C 0.994 177.321 176.300 0.046 0.000 1.147 66 D CA 1.176 55.199 54.000 0.037 0.000 0.757 66 D CB -1.411 39.407 40.800 0.031 0.000 1.091 66 D HN 1.067 nan 8.370 nan 0.000 0.429 67 G N -0.728 108.105 108.800 0.054 0.000 2.184 67 G HA2 -0.405 3.555 3.960 0.000 0.000 0.264 67 G HA3 -0.405 3.555 3.960 0.000 0.000 0.264 67 G C 0.564 175.513 174.900 0.082 0.000 0.975 67 G CA 1.071 46.210 45.100 0.065 0.000 0.642 67 G HN 0.530 nan 8.290 nan 0.000 0.536 74 A N 5.037 127.667 122.820 -0.317 0.000 2.599 74 A HA 0.964 5.284 4.320 0.000 0.000 0.290 74 A C -1.430 176.006 177.584 -0.246 0.000 1.101 74 A CA -0.645 51.222 52.037 -0.284 0.000 0.674 74 A CB 2.137 20.970 19.000 -0.278 0.000 1.277 74 A HN 0.933 nan 8.150 nan 0.000 0.419 75 V N -2.124 117.644 119.914 -0.244 0.000 3.102 75 V HA 0.884 5.004 4.120 0.000 0.000 0.312 75 V C 0.043 176.014 176.094 -0.205 0.000 1.135 75 V CA -0.221 61.956 62.300 -0.205 0.000 1.022 75 V CB 1.299 33.024 31.823 -0.163 0.000 1.056 75 V HN 1.525 nan 8.190 nan 0.000 0.436 76 T N 0.174 114.616 114.554 -0.187 0.000 2.834 76 T HA 0.713 5.064 4.350 0.000 0.000 0.298 76 T C 0.359 174.985 174.700 -0.123 0.000 0.966 76 T CA 0.456 62.459 62.100 -0.162 0.000 1.141 76 T CB 0.278 69.055 68.868 -0.152 0.000 0.905 76 T HN 2.079 nan 8.240 nan 0.000 0.535 84 A N 2.197 125.029 122.820 0.019 0.000 1.930 84 A HA -0.118 4.202 4.320 0.000 0.000 0.215 84 A C 2.041 179.583 177.584 -0.070 0.000 1.176 84 A CA 1.815 53.838 52.037 -0.024 0.000 0.632 84 A CB -0.287 18.692 19.000 -0.035 0.000 0.819 84 A HN 0.510 nan 8.150 nan 0.000 0.445 85 K N -2.188 118.114 120.400 -0.164 0.000 2.404 85 K HA 0.145 4.465 4.320 0.000 0.000 0.194 85 K C -0.749 175.652 176.600 -0.332 0.000 1.023 85 K CA -0.206 55.917 56.287 -0.272 0.000 1.094 85 K CB -0.050 32.222 32.500 -0.379 0.000 0.841 85 K HN 0.366 nan 8.250 nan 0.000 0.523 86 Y N 1.762 122.039 120.300 -0.039 0.000 2.457 86 Y HA 0.251 4.801 4.550 0.000 0.000 0.333 86 Y C 0.092 175.966 175.900 -0.043 0.000 1.119 86 Y CA -1.577 56.497 58.100 -0.043 0.000 1.143 86 Y CB 0.959 39.390 38.460 -0.047 0.000 1.230 86 Y HN -0.027 nan 8.280 nan 0.000 0.469 87 D N 1.324 121.816 120.400 0.154 0.000 2.389 87 D HA 0.293 4.933 4.640 0.000 0.000 0.247 87 D C -0.868 175.451 176.300 0.032 0.000 1.128 87 D CA 0.292 54.326 54.000 0.058 0.000 0.884 87 D CB 1.541 42.360 40.800 0.032 0.000 1.194 87 D HN 0.127 nan 8.370 nan 0.000 0.441 88 V N 3.642 123.559 119.914 0.006 0.000 2.531 88 V HA 0.469 4.589 4.120 0.000 0.000 0.301 88 V C 0.327 176.402 176.094 -0.031 0.000 1.034 88 V CA -0.775 61.514 62.300 -0.019 0.000 0.865 88 V CB 1.651 33.470 31.823 -0.007 0.000 0.995 88 V HN 0.407 nan 8.190 nan 0.000 0.424 89 I N 0.863 121.402 120.570 -0.052 0.000 3.002 89 I HA 0.783 4.953 4.170 0.000 0.000 0.310 89 I C -0.384 175.701 176.117 -0.053 0.000 1.087 89 I CA -0.542 60.729 61.300 -0.048 0.000 1.017 89 I CB 2.741 40.708 38.000 -0.055 0.000 1.226 89 I HN 0.413 nan 8.210 nan 0.000 0.443 90 T N 4.298 118.830 114.554 -0.037 0.000 2.758 90 T HA 0.452 4.802 4.350 0.000 0.000 0.285 90 T C -0.544 174.141 174.700 -0.025 0.000 0.981 90 T CA -0.213 61.868 62.100 -0.032 0.000 0.965 90 T CB 1.094 69.953 68.868 -0.015 0.000 0.927 90 T HN 0.456 nan 8.240 nan 0.000 0.448 91 L N 4.740 125.941 121.223 -0.036 0.000 2.268 91 L HA 0.645 4.985 4.340 0.000 0.000 0.289 91 L C 0.492 177.383 176.870 0.035 0.000 1.064 91 L CA -0.356 54.480 54.840 -0.007 0.000 0.824 91 L CB -0.393 41.631 42.059 -0.059 0.000 1.202 91 L HN 0.748 nan 8.230 nan 0.000 0.433 92 A N 3.656 126.508 122.820 0.053 0.000 2.466 92 A HA 0.420 4.740 4.320 0.000 0.000 0.238 92 A C 0.639 178.278 177.584 0.091 0.000 1.074 92 A CA 0.251 52.322 52.037 0.057 0.000 0.774 92 A CB -0.154 18.875 19.000 0.047 0.000 1.015 92 A HN 0.928 nan 8.150 nan 0.000 0.498 93 S N 1.074 116.822 115.700 0.080 0.000 2.563 93 S HA 0.446 4.916 4.470 0.000 0.000 0.284 93 S C 0.202 174.859 174.600 0.096 0.000 1.331 93 S CA 0.373 58.637 58.200 0.107 0.000 1.047 93 S CB 0.676 63.923 63.200 0.079 0.000 0.859 93 S HN 1.744 nan 8.310 nan 0.000 0.514 94 S N 0.931 116.709 115.700 0.130 0.000 2.578 94 S HA 0.413 4.883 4.470 0.000 0.000 0.272 94 S C -1.608 172.993 174.600 0.002 0.000 1.145 94 S CA -1.052 57.135 58.200 -0.021 0.000 0.835 94 S CB 0.881 63.942 63.200 -0.232 0.000 1.104 94 S HN 0.837 nan 8.310 nan 0.000 0.458 95 K N 1.244 121.578 120.400 -0.111 0.000 2.098 95 K HA 0.654 4.974 4.320 0.000 0.000 0.261 95 K C -1.310 175.156 176.600 -0.224 0.000 0.987 95 K CA -0.316 55.961 56.287 -0.017 0.000 0.916 95 K CB 0.767 33.263 32.500 -0.006 0.000 1.039 95 K HN 0.533 nan 8.250 nan 0.000 0.455 99 F N 1.443 121.222 119.950 -0.286 0.000 2.497 99 F HA 0.713 5.240 4.527 0.000 0.000 0.331 99 F C 0.650 176.347 175.800 -0.172 0.000 1.060 99 F CA -0.679 57.212 58.000 -0.182 0.000 0.989 99 F CB 1.537 40.445 39.000 -0.154 0.000 1.245 99 F HN 0.393 nan 8.300 nan 0.000 0.486 100 E N 0.698 120.933 120.200 0.058 0.000 2.187 100 E HA 0.652 5.002 4.350 0.000 0.000 0.268 100 E C -1.220 175.382 176.600 0.003 0.000 0.896 100 E CA -0.971 55.422 56.400 -0.011 0.000 0.766 100 E CB 2.045 31.712 29.700 -0.056 0.000 1.142 100 E HN 0.630 nan 8.360 nan 0.000 0.408 101 A N 3.531 126.348 122.820 -0.005 0.000 2.288 101 A HA 0.336 4.656 4.320 0.000 0.000 0.320 101 A C -0.607 176.984 177.584 0.012 0.000 1.217 101 A CA -0.509 51.533 52.037 0.009 0.000 0.840 101 A CB 0.995 20.011 19.000 0.026 0.000 1.179 101 A HN 0.609 nan 8.150 nan 0.000 0.504 102 Q N 2.004 121.814 119.800 0.015 0.000 2.322 102 Q HA 0.592 4.932 4.340 0.000 0.000 0.265 102 Q C 0.054 176.087 176.000 0.055 0.000 0.985 102 Q CA 0.373 56.190 55.803 0.024 0.000 0.849 102 Q CB 1.454 30.193 28.738 0.001 0.000 1.274 102 Q HN 1.709 nan 8.270 nan 0.000 0.449 103 G N 1.483 110.343 108.800 0.099 0.000 2.347 103 G HA2 0.254 4.214 3.960 0.000 0.000 0.341 103 G HA3 0.254 4.214 3.960 0.000 0.000 0.341 103 G C -1.382 173.594 174.900 0.125 0.000 1.287 103 G CA -0.568 44.589 45.100 0.094 0.000 0.984 103 G HN 0.836 nan 8.290 nan 0.000 0.526 104 A N -0.709 122.150 122.820 0.066 0.000 2.477 104 A HA 0.599 4.919 4.320 0.000 0.000 0.246 104 A C 0.711 178.306 177.584 0.018 0.000 1.078 104 A CA 0.286 52.338 52.037 0.024 0.000 0.770 104 A CB 0.390 19.384 19.000 -0.011 0.000 1.011 104 A HN 1.774 nan 8.150 nan 0.000 0.494 105 V N 4.858 124.756 119.914 -0.026 0.000 2.607 105 V HA 0.254 4.375 4.120 0.000 0.000 0.289 105 V C -0.883 175.148 176.094 -0.106 0.000 1.053 105 V CA -0.548 61.730 62.300 -0.038 0.000 0.996 105 V CB 1.272 33.045 31.823 -0.084 0.000 0.995 105 V HN 0.973 nan 8.190 nan 0.000 0.476 106 P HA 0.023 nan 4.420 nan 0.000 0.245 106 P C 1.248 178.552 177.300 0.007 0.000 1.203 106 P CA 0.123 63.197 63.100 -0.043 0.000 0.792 106 P CB 0.348 32.003 31.700 -0.075 0.000 0.997 107 K N 1.816 122.214 120.400 -0.004 0.000 2.044 107 K HA -0.162 4.158 4.320 0.000 0.000 0.210 107 K C 2.063 178.677 176.600 0.024 0.000 1.049 107 K CA 2.203 58.495 56.287 0.007 0.000 0.927 107 K CB -1.665 30.834 32.500 -0.001 0.000 0.713 107 K HN -0.001 nan 8.250 nan 0.000 0.443 108 A N 0.871 123.713 122.820 0.036 0.000 1.940 108 A HA -0.069 4.251 4.320 0.000 0.000 0.219 108 A C 2.402 180.016 177.584 0.049 0.000 1.176 108 A CA 1.844 53.908 52.037 0.045 0.000 0.631 108 A CB -0.734 18.306 19.000 0.068 0.000 0.814 108 A HN 0.184 nan 8.150 nan 0.000 0.446 109 V N -0.506 119.451 119.914 0.072 0.000 2.407 109 V HA -0.259 3.861 4.120 0.000 0.000 0.245 109 V C 2.532 178.661 176.094 0.058 0.000 1.041 109 V CA 1.989 64.336 62.300 0.078 0.000 1.040 109 V CB -1.000 30.908 31.823 0.140 0.000 0.671 109 V HN 0.613 nan 8.190 nan 0.000 0.455 110 Q N -0.129 119.705 119.800 0.056 0.000 2.084 110 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 110 Q C 2.385 178.403 176.000 0.030 0.000 0.978 110 Q CA 1.789 57.622 55.803 0.050 0.000 0.844 110 Q CB -0.198 28.565 28.738 0.040 0.000 0.898 110 Q HN 0.690 nan 8.270 nan 0.000 0.426 111 Q N 0.493 120.304 119.800 0.019 0.000 2.083 111 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 111 Q C 0.898 176.892 176.000 -0.010 0.000 0.969 111 Q CA 0.598 56.405 55.803 0.007 0.000 0.838 111 Q CB 0.027 28.769 28.738 0.006 0.000 0.900 111 Q HN -0.020 nan 8.270 nan 0.000 0.436 115 E N 0.821 121.010 120.200 -0.018 0.000 2.072 115 E HA -0.108 4.242 4.350 0.000 0.000 0.191 115 E C 1.971 178.546 176.600 -0.040 0.000 0.985 115 E CA 1.608 58.013 56.400 0.009 0.000 0.801 115 E CB 0.276 29.961 29.700 -0.026 0.000 0.750 115 E HN 0.105 nan 8.360 nan 0.000 0.452 116 V N 1.451 121.214 119.914 -0.250 0.000 2.261 116 V HA -0.266 3.854 4.120 0.000 0.000 0.246 116 V C 2.164 178.119 176.094 -0.231 0.000 1.047 116 V CA 1.890 63.889 62.300 -0.502 0.000 1.015 116 V CB -0.640 30.664 31.823 -0.866 0.000 0.642 116 V HN 0.347 nan 8.190 nan 0.000 0.446 117 H N -0.810 118.203 119.070 -0.095 0.000 2.352 117 H HA -0.214 4.342 4.556 0.000 0.000 0.299 117 H C 2.372 177.743 175.328 0.071 0.000 1.097 117 H CA 2.307 58.337 56.048 -0.030 0.000 1.311 117 H CB -0.463 29.282 29.762 -0.028 0.000 1.377 117 H HN 0.586 nan 8.280 nan 0.000 0.504 118 H N -0.076 119.075 119.070 0.135 0.000 2.389 118 H HA -0.149 4.407 4.556 0.000 0.000 0.299 118 H C 2.247 177.692 175.328 0.194 0.000 1.081 118 H CA 1.654 57.789 56.048 0.145 0.000 1.345 118 H CB -0.405 29.422 29.762 0.109 0.000 1.393 118 H HN 0.312 nan 8.280 nan 0.000 0.520 119 Y N 0.460 120.772 120.300 0.019 0.000 2.145 119 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 119 Y C 2.238 178.166 175.900 0.048 0.000 1.145 119 Y CA 1.991 60.087 58.100 -0.007 0.000 1.148 119 Y CB -0.510 37.888 38.460 -0.103 0.000 0.981 119 Y HN 0.232 nan 8.280 nan 0.000 0.507 120 I N -0.344 120.218 120.570 -0.014 0.000 2.226 120 I HA -0.326 3.844 4.170 0.000 0.000 0.245 120 I C 2.431 178.500 176.117 -0.081 0.000 1.100 120 I CA 1.869 63.126 61.300 -0.071 0.000 1.374 120 I CB -0.624 37.410 38.000 0.056 0.000 1.057 120 I HN 0.347 nan 8.210 nan 0.000 0.413 121 H N 1.167 120.174 119.070 -0.103 0.000 2.353 121 H HA -0.189 4.367 4.556 0.000 0.000 0.300 121 H C 2.211 177.440 175.328 -0.166 0.000 1.090 121 H CA 1.927 57.911 56.048 -0.108 0.000 1.327 121 H CB 0.040 29.763 29.762 -0.066 0.000 1.383 121 H HN 0.336 nan 8.280 nan 0.000 0.508 122 Q N -1.570 118.037 119.800 -0.322 0.000 2.212 122 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 122 Q C 1.220 176.966 176.000 -0.424 0.000 0.950 122 Q CA 1.246 56.804 55.803 -0.408 0.000 0.863 122 Q CB 0.305 28.861 28.738 -0.303 0.000 0.944 122 Q HN 0.597 nan 8.270 nan 0.000 0.465 123 Y N -1.133 118.866 120.300 -0.503 0.000 2.581 123 Y HA 0.142 4.692 4.550 0.000 0.000 0.271 123 Y C 1.093 176.792 175.900 -0.335 0.000 1.100 123 Y CA 0.000 57.827 58.100 -0.456 0.000 1.281 123 Y CB 1.160 39.166 38.460 -0.758 0.000 1.237 123 Y HN -0.081 nan 8.280 nan 0.000 0.514 124 Q N -0.527 119.168 119.800 -0.174 0.000 2.088 124 Q HA 0.381 4.721 4.340 0.000 0.000 0.270 124 Q C 1.227 177.176 176.000 -0.085 0.000 0.854 124 Q CA 0.335 56.078 55.803 -0.099 0.000 1.104 124 Q CB 1.026 29.720 28.738 -0.074 0.000 1.251 124 Q HN 0.375 nan 8.270 nan 0.000 0.436 125 A N 2.143 124.894 122.820 -0.114 0.000 1.940 125 A HA -0.215 4.105 4.320 0.000 0.000 0.219 125 A C 1.668 179.222 177.584 -0.050 0.000 1.176 125 A CA 2.019 54.007 52.037 -0.081 0.000 0.631 125 A CB -0.402 18.521 19.000 -0.129 0.000 0.814 125 A HN 0.494 nan 8.150 nan 0.000 0.446 126 N N -0.329 118.338 118.700 -0.055 0.000 2.449 126 N HA -0.040 4.700 4.740 0.000 0.000 0.191 126 N C 0.717 176.210 175.510 -0.027 0.000 1.161 126 N CA 1.410 54.437 53.050 -0.038 0.000 0.863 126 N CB -0.736 37.727 38.487 -0.040 0.000 0.980 126 N HN 0.434 nan 8.380 nan 0.000 0.458 127 T N -4.274 110.264 114.554 -0.028 0.000 3.084 127 T HA 0.228 4.578 4.350 0.000 0.000 0.270 127 T C 0.234 174.921 174.700 -0.022 0.000 1.008 127 T CA -0.532 61.554 62.100 -0.023 0.000 0.900 127 T CB -0.428 68.427 68.868 -0.022 0.000 1.084 127 T HN -0.020 nan 8.240 nan 0.000 0.538 128 V N 2.216 122.120 119.914 -0.017 0.000 2.585 128 V HA 0.359 4.479 4.120 0.000 0.000 0.296 128 V C 0.118 176.207 176.094 -0.008 0.000 1.035 128 V CA -0.250 62.043 62.300 -0.011 0.000 1.084 128 V CB 0.755 32.574 31.823 -0.007 0.000 0.953 128 V HN 0.510 nan 8.190 nan 0.000 0.483 129 K N 4.293 124.689 120.400 -0.007 0.000 2.159 129 K HA 0.394 4.714 4.320 0.000 0.000 0.266 129 K C -0.179 176.442 176.600 0.035 0.000 0.975 129 K CA -0.351 55.937 56.287 0.002 0.000 0.865 129 K CB 1.483 33.968 32.500 -0.025 0.000 1.087 129 K HN 0.670 nan 8.250 nan 0.000 0.446 130 S N 2.469 118.196 115.700 0.045 0.000 2.701 130 S HA 0.500 4.970 4.470 0.000 0.000 0.317 130 S C -1.043 173.617 174.600 0.100 0.000 1.149 130 S CA -0.234 58.012 58.200 0.078 0.000 1.052 130 S CB -0.402 62.836 63.200 0.063 0.000 1.257 130 S HN 0.643 nan 8.310 nan 0.000 0.532 131 A N 5.742 128.654 122.820 0.154 0.000 2.581 131 A HA 0.823 5.143 4.320 0.000 0.000 0.290 131 A C -3.186 174.569 177.584 0.285 0.000 1.119 131 A CA -1.468 50.670 52.037 0.169 0.000 0.670 131 A CB 0.491 19.557 19.000 0.111 0.000 1.280 131 A HN 0.524 nan 8.150 nan 0.000 0.425 132 P HA 0.502 nan 4.420 nan 0.000 0.271 132 P C -1.016 176.582 177.300 0.497 0.000 1.218 132 P CA 0.328 63.601 63.100 0.288 0.000 0.780 132 P CB 0.077 31.886 31.700 0.181 0.000 0.901 133 F N 1.702 121.846 119.950 0.324 0.000 2.577 133 F HA 0.866 5.393 4.527 -0.000 0.000 0.318 133 F C -0.894 175.135 175.800 0.382 0.000 1.065 133 F CA -1.652 56.553 58.000 0.341 0.000 0.929 133 F CB 1.172 40.318 39.000 0.245 0.000 1.237 133 F HN 0.295 nan 8.300 nan 0.000 0.468 134 F N -1.575 118.551 119.950 0.292 0.000 2.686 134 F HA 0.749 5.276 4.527 0.000 0.000 0.311 134 F C -1.592 174.325 175.800 0.195 0.000 1.128 134 F CA -1.396 56.668 58.000 0.106 0.000 0.946 134 F CB 1.528 40.491 39.000 -0.061 0.000 1.336 134 F HN 0.550 nan 8.300 nan 0.000 0.457 135 E N 1.515 121.941 120.200 0.377 0.000 2.179 135 E HA 0.559 4.909 4.350 0.000 0.000 0.275 135 E C -1.731 174.972 176.600 0.172 0.000 0.945 135 E CA -1.036 55.473 56.400 0.181 0.000 0.792 135 E CB 2.576 32.343 29.700 0.111 0.000 1.125 135 E HN 0.592 nan 8.360 nan 0.000 0.397 136 L N 3.765 125.009 121.223 0.036 0.000 2.305 136 L HA 0.359 4.699 4.340 0.000 0.000 0.284 136 L C -1.793 175.006 176.870 -0.118 0.000 1.013 136 L CA -0.511 54.376 54.840 0.077 0.000 0.819 136 L CB 0.442 42.621 42.059 0.201 0.000 1.227 136 L HN 0.460 nan 8.230 nan 0.000 0.417 137 Y N 4.024 124.468 120.300 0.240 0.000 2.478 137 Y HA 0.378 4.928 4.550 0.000 0.000 0.329 137 Y C 0.319 176.376 175.900 0.262 0.000 0.967 137 Y CA -0.679 57.597 58.100 0.294 0.000 1.255 137 Y CB 0.838 39.459 38.460 0.268 0.000 1.103 137 Y HN 0.632 nan 8.280 nan 0.000 0.497 138 Q N 0.358 120.349 119.800 0.318 0.000 2.492 138 Q HA 0.129 4.469 4.340 0.000 0.000 0.238 138 Q C -0.814 175.382 176.000 0.327 0.000 1.045 138 Q CA -0.775 55.163 55.803 0.226 0.000 0.934 138 Q CB 0.735 29.524 28.738 0.085 0.000 1.276 138 Q HN 0.412 nan 8.270 nan 0.000 0.521 139 D N 0.338 120.868 120.400 0.217 0.000 2.488 139 D HA 0.443 5.083 4.640 0.000 0.000 0.238 139 D C 0.216 176.668 176.300 0.253 0.000 1.138 139 D CA 1.612 55.732 54.000 0.199 0.000 0.873 139 D CB 0.820 41.695 40.800 0.126 0.000 1.183 139 D HN 0.826 nan 8.370 nan 0.000 0.458 140 G N 1.209 110.145 108.800 0.225 0.000 2.369 140 G HA2 0.105 4.065 3.960 0.000 0.000 0.307 140 G HA3 0.105 4.065 3.960 0.000 0.000 0.307 140 G C -1.457 173.504 174.900 0.101 0.000 1.327 140 G CA -0.975 44.255 45.100 0.217 0.000 0.963 140 G HN 0.456 nan 8.290 nan 0.000 0.590 141 D N 0.424 120.868 120.400 0.073 0.000 2.344 141 D HA 0.396 5.037 4.640 0.000 0.000 0.253 141 D C 1.937 178.113 176.300 -0.206 0.000 1.255 141 D CA 0.575 54.552 54.000 -0.039 0.000 0.894 141 D CB 0.937 41.742 40.800 0.007 0.000 1.067 141 D HN 0.659 nan 8.370 nan 0.000 0.492 142 T N -0.512 113.761 114.554 -0.469 0.000 3.118 142 T HA -0.120 4.230 4.350 0.000 0.000 0.260 142 T C 1.566 176.047 174.700 -0.365 0.000 1.139 142 T CA 1.067 62.648 62.100 -0.865 0.000 1.085 142 T CB -0.332 68.072 68.868 -0.774 0.000 0.934 142 T HN 0.392 nan 8.240 nan 0.000 0.518 143 T N -1.239 113.196 114.554 -0.198 0.000 3.100 143 T HA 0.209 4.559 4.350 0.000 0.000 0.253 143 T C 1.017 175.698 174.700 -0.033 0.000 1.118 143 T CA -0.035 62.003 62.100 -0.103 0.000 1.058 143 T CB -0.237 68.576 68.868 -0.092 0.000 0.953 143 T HN 0.314 nan 8.240 nan 0.000 0.515 144 S N 0.976 116.677 115.700 0.003 0.000 2.572 144 S HA 0.101 4.571 4.470 0.000 0.000 0.279 144 S C 1.217 175.866 174.600 0.082 0.000 1.341 144 S CA -0.531 57.702 58.200 0.055 0.000 1.043 144 S CB 0.531 63.789 63.200 0.096 0.000 0.887 144 S HN 0.314 nan 8.310 nan 0.000 0.516 145 E N 2.761 122.996 120.200 0.058 0.000 2.478 145 E HA -0.067 4.283 4.350 0.000 0.000 0.198 145 E C 1.337 177.977 176.600 0.066 0.000 1.046 145 E CA 0.656 57.089 56.400 0.055 0.000 0.870 145 E CB 0.019 29.738 29.700 0.031 0.000 0.818 145 E HN 0.823 nan 8.360 nan 0.000 0.527 146 K N -0.944 119.504 120.400 0.080 0.000 2.358 146 K HA 0.022 4.342 4.320 0.000 0.000 0.197 146 K C 0.518 177.167 176.600 0.083 0.000 1.025 146 K CA -0.422 55.903 56.287 0.063 0.000 1.104 146 K CB -0.076 32.450 32.500 0.044 0.000 0.855 146 K HN -0.141 nan 8.250 nan 0.000 0.531 147 Y N 2.286 122.599 120.300 0.021 0.000 2.610 147 Y HA 0.155 4.705 4.550 0.000 0.000 0.332 147 Y C -0.287 175.633 175.900 0.033 0.000 1.201 147 Y CA -0.192 57.928 58.100 0.034 0.000 1.465 147 Y CB 0.435 38.923 38.460 0.046 0.000 1.283 147 Y HN 0.002 nan 8.280 nan 0.000 0.563 148 I N 5.926 126.102 120.570 -0.657 0.000 2.389 148 I HA 0.235 4.405 4.170 0.000 0.000 0.288 148 I C -0.449 175.346 176.117 -0.537 0.000 0.999 148 I CA -0.542 60.508 61.300 -0.416 0.000 1.129 148 I CB 1.703 39.545 38.000 -0.262 0.000 1.288 148 I HN 0.551 nan 8.210 nan 0.000 0.444 149 T N 5.287 119.734 114.554 -0.180 0.000 2.824 149 T HA 0.323 4.673 4.350 0.000 0.000 0.280 149 T C -0.288 174.350 174.700 -0.103 0.000 0.995 149 T CA -0.663 61.362 62.100 -0.124 0.000 1.009 149 T CB 1.212 70.062 68.868 -0.031 0.000 0.955 149 T HN 0.458 nan 8.240 nan 0.000 0.452 150 E N 2.079 122.238 120.200 -0.069 0.000 2.249 150 E HA 0.428 4.778 4.350 0.000 0.000 0.280 150 E C -0.562 176.090 176.600 0.087 0.000 1.016 150 E CA -0.484 55.932 56.400 0.027 0.000 0.830 150 E CB 1.456 31.265 29.700 0.183 0.000 1.081 150 E HN 0.484 nan 8.360 nan 0.000 0.395 151 I N 3.112 123.716 120.570 0.057 0.000 2.355 151 I HA 0.276 4.446 4.170 0.000 0.000 0.288 151 I C -0.687 175.459 176.117 0.049 0.000 0.999 151 I CA -0.577 60.789 61.300 0.110 0.000 1.163 151 I CB 0.623 38.685 38.000 0.103 0.000 1.316 151 I HN 0.413 nan 8.210 nan 0.000 0.454 155 V N -1.780 118.036 119.914 -0.164 0.000 2.914 155 V HA 0.686 4.806 4.120 0.000 0.000 0.314 155 V C -0.015 176.031 176.094 -0.080 0.000 1.084 155 V CA -1.084 61.165 62.300 -0.084 0.000 0.963 155 V CB 2.201 33.987 31.823 -0.062 0.000 1.025 155 V HN 0.542 nan 8.190 nan 0.000 0.432 156 K N 1.769 122.141 120.400 -0.046 0.000 2.295 156 K HA 0.693 5.013 4.320 0.000 0.000 0.270 156 K C 0.385 176.970 176.600 -0.025 0.000 1.011 156 K CA 0.674 56.941 56.287 -0.033 0.000 0.953 156 K CB 0.954 33.442 32.500 -0.019 0.000 0.956 156 K HN 1.519 nan 8.250 nan 0.000 0.477 157 G N 0.000 108.789 108.800 -0.018 0.000 5.446 157 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 157 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 157 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925