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 3nru_1_G DATA FIRST_RESID 30 DATA SEQUENCE AAEVLLLDSK AQQTELEWIS SPPNGWEEIS GLDENYTPIR TYQVcQVMEP DATA SEQUENCE NQNNWLRTNW ISKGNAQRIF VELKFTLRDc NSLPGXXXTc KETFNLYYYE DATA SEQUENCE TDYDTGRNIR ENLYVKIDTI AADEXXXXXX XXXXXXKLNT EVREIGPLSK DATA SEQUENCE KGFYLAFQDV GAcIALVSVK VYYKK 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 30 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.577 177.584 -0.011 0.000 1.274 30 A CA 0.000 52.042 52.037 0.009 0.000 0.836 30 A CB 0.000 19.020 19.000 0.034 0.000 0.831 31 A N 1.007 123.817 122.820 -0.017 0.000 2.386 31 A HA 0.600 4.920 4.320 -0.000 0.000 0.248 31 A C 0.307 177.846 177.584 -0.076 0.000 1.082 31 A CA 0.348 52.359 52.037 -0.043 0.000 0.789 31 A CB 0.282 19.260 19.000 -0.037 0.000 1.025 31 A HN 0.902 nan 8.150 nan 0.000 0.490 32 E N 0.599 120.737 120.200 -0.104 0.000 2.191 32 E HA 0.559 4.909 4.350 -0.000 0.000 0.274 32 E C -1.611 174.868 176.600 -0.202 0.000 0.948 32 E CA -0.538 55.776 56.400 -0.143 0.000 0.802 32 E CB 1.458 31.078 29.700 -0.134 0.000 1.137 32 E HN 0.359 nan 8.360 nan 0.000 0.397 33 V N 5.576 125.280 119.914 -0.351 0.000 2.407 33 V HA 0.265 4.385 4.120 -0.000 0.000 0.291 33 V C -0.130 175.885 176.094 -0.132 0.000 1.018 33 V CA -0.717 61.391 62.300 -0.320 0.000 0.842 33 V CB 1.401 32.899 31.823 -0.542 0.000 0.996 33 V HN 0.697 nan 8.190 nan 0.000 0.426 34 L N 5.343 126.561 121.223 -0.008 0.000 2.361 34 L HA 0.305 4.645 4.340 -0.000 0.000 0.278 34 L C 1.031 177.976 176.870 0.125 0.000 1.113 34 L CA 0.061 54.958 54.840 0.095 0.000 0.849 34 L CB 0.966 43.062 42.059 0.061 0.000 1.155 34 L HN 0.647 nan 8.230 nan 0.000 0.452 35 L N 4.708 126.042 121.223 0.184 0.000 2.354 35 L HA 0.247 4.587 4.340 -0.000 0.000 0.212 35 L C 0.152 177.076 176.870 0.089 0.000 1.091 35 L CA 0.475 55.398 54.840 0.140 0.000 0.828 35 L CB 0.307 42.465 42.059 0.165 0.000 0.973 35 L HN 0.477 nan 8.230 nan 0.000 0.461 36 L N -0.799 120.506 121.223 0.137 0.000 2.545 36 L HA 0.425 4.765 4.340 -0.000 0.000 0.258 36 L C -2.156 174.826 176.870 0.186 0.000 0.942 36 L CA -0.538 54.392 54.840 0.149 0.000 0.855 36 L CB 2.582 44.725 42.059 0.141 0.000 1.374 36 L HN -0.239 nan 8.230 nan 0.000 0.411 37 D N 0.950 121.456 120.400 0.177 0.000 2.330 37 D HA 0.252 4.892 4.640 -0.000 0.000 0.249 37 D C 0.764 177.157 176.300 0.154 0.000 1.306 37 D CA 0.319 54.410 54.000 0.153 0.000 0.956 37 D CB 1.518 42.375 40.800 0.096 0.000 1.261 37 D HN 0.523 nan 8.370 nan 0.000 0.544 38 S N 2.333 118.152 115.700 0.199 0.000 2.370 38 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 38 S C 2.208 176.808 174.600 -0.001 0.000 1.033 38 S CA 1.503 59.790 58.200 0.146 0.000 1.011 38 S CB -0.458 62.845 63.200 0.171 0.000 0.852 38 S HN 0.439 nan 8.310 nan 0.000 0.457 39 K N 1.161 121.565 120.400 0.007 0.000 2.147 39 K HA 0.387 4.707 4.320 -0.000 0.000 0.205 39 K C 2.174 178.744 176.600 -0.049 0.000 1.049 39 K CA 1.462 57.723 56.287 -0.044 0.000 0.936 39 K CB -1.279 31.208 32.500 -0.022 0.000 0.722 39 K HN 0.830 nan 8.250 nan 0.000 0.446 40 A N 0.214 123.027 122.820 -0.012 0.000 2.348 40 A HA 0.207 4.527 4.320 -0.000 0.000 0.224 40 A C 0.822 178.408 177.584 0.002 0.000 1.227 40 A CA -0.262 51.770 52.037 -0.010 0.000 0.885 40 A CB 0.066 19.069 19.000 0.005 0.000 0.933 40 A HN 0.618 nan 8.150 nan 0.000 0.506 41 Q N 1.955 121.762 119.800 0.011 0.000 2.263 41 Q HA 0.041 4.381 4.340 -0.000 0.000 0.289 41 Q C 0.221 176.231 176.000 0.017 0.000 1.061 41 Q CA -0.104 55.724 55.803 0.041 0.000 0.927 41 Q CB 0.564 29.350 28.738 0.080 0.000 1.154 41 Q HN 0.704 nan 8.270 nan 0.000 0.378 42 Q N 1.974 121.796 119.800 0.037 0.000 2.474 42 Q HA -0.010 4.330 4.340 -0.000 0.000 0.256 42 Q C 0.265 176.288 176.000 0.039 0.000 1.048 42 Q CA 0.431 56.251 55.803 0.029 0.000 0.922 42 Q CB 0.312 29.073 28.738 0.039 0.000 1.288 42 Q HN 0.587 nan 8.270 nan 0.000 0.484 43 T N 1.659 116.230 114.554 0.027 0.000 2.759 43 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 43 T C 1.233 175.975 174.700 0.070 0.000 1.042 43 T CA 1.985 64.106 62.100 0.035 0.000 1.140 43 T CB -0.076 68.805 68.868 0.022 0.000 0.864 43 T HN 0.634 nan 8.240 nan 0.000 0.455 44 E N 0.707 120.950 120.200 0.072 0.000 2.267 44 E HA 0.007 4.357 4.350 -0.000 0.000 0.197 44 E C 0.268 176.942 176.600 0.123 0.000 0.998 44 E CA 0.532 56.984 56.400 0.087 0.000 0.830 44 E CB -0.373 29.372 29.700 0.074 0.000 0.751 44 E HN 0.487 nan 8.360 nan 0.000 0.491 45 L N 1.738 123.049 121.223 0.147 0.000 2.288 45 L HA 0.241 4.581 4.340 -0.000 0.000 0.283 45 L C 0.239 177.287 176.870 0.297 0.000 1.072 45 L CA -0.340 54.630 54.840 0.217 0.000 0.862 45 L CB 0.679 42.874 42.059 0.226 0.000 1.245 45 L HN 0.025 nan 8.230 nan 0.000 0.432 46 E N 2.347 122.730 120.200 0.305 0.000 2.266 46 E HA 0.242 4.592 4.350 -0.000 0.000 0.277 46 E C -1.450 175.466 176.600 0.526 0.000 1.018 46 E CA -0.695 55.908 56.400 0.339 0.000 0.840 46 E CB 1.187 31.022 29.700 0.224 0.000 1.082 46 E HN 0.294 nan 8.360 nan 0.000 0.395 47 W N 3.343 124.723 121.300 0.134 0.000 2.578 47 W HA 0.399 5.059 4.660 -0.000 0.000 0.346 47 W C -0.362 176.205 176.519 0.079 0.000 1.075 47 W CA -0.724 56.673 57.345 0.086 0.000 1.233 47 W CB 0.849 30.313 29.460 0.006 0.000 1.358 47 W HN 0.313 nan 8.180 nan 0.000 0.574 48 I N 2.277 122.975 120.570 0.214 0.000 2.377 48 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 48 I C -0.040 176.157 176.117 0.133 0.000 0.987 48 I CA -1.081 60.300 61.300 0.136 0.000 1.185 48 I CB 0.934 38.961 38.000 0.045 0.000 1.341 48 I HN 0.176 nan 8.210 nan 0.000 0.455 49 S N 4.017 119.816 115.700 0.166 0.000 2.437 49 S HA 0.472 4.942 4.470 -0.000 0.000 0.305 49 S C -0.001 174.695 174.600 0.160 0.000 1.109 49 S CA -0.488 57.837 58.200 0.208 0.000 1.099 49 S CB 1.396 64.754 63.200 0.263 0.000 1.004 49 S HN 0.628 nan 8.310 nan 0.000 0.475 50 S N 3.901 119.709 115.700 0.180 0.000 2.779 50 S HA 0.545 5.015 4.470 -0.000 0.000 0.293 50 S C -2.887 171.820 174.600 0.179 0.000 1.150 50 S CA -1.607 56.662 58.200 0.116 0.000 1.057 50 S CB 0.624 63.828 63.200 0.007 0.000 1.021 50 S HN 0.280 nan 8.310 nan 0.000 0.485 51 P HA 0.206 nan 4.420 nan 0.000 0.270 51 P C -2.082 175.290 177.300 0.120 0.000 1.223 51 P CA -1.082 62.075 63.100 0.096 0.000 0.785 51 P CB 0.166 31.911 31.700 0.075 0.000 0.923 52 P HA -0.140 nan 4.420 nan 0.000 0.218 52 P C 0.597 177.961 177.300 0.107 0.000 1.149 52 P CA 1.497 64.658 63.100 0.103 0.000 0.817 52 P CB -0.333 31.410 31.700 0.072 0.000 0.785 53 N N -1.304 117.445 118.700 0.082 0.000 2.322 53 N HA 0.076 4.816 4.740 -0.000 0.000 0.216 53 N C 1.091 176.637 175.510 0.061 0.000 1.144 53 N CA 0.181 53.270 53.050 0.065 0.000 0.830 53 N CB -0.887 37.625 38.487 0.041 0.000 1.034 53 N HN 0.023 nan 8.380 nan 0.000 0.484 54 G N -0.024 108.834 108.800 0.096 0.000 2.722 54 G HA2 0.104 4.064 3.960 -0.000 0.000 0.201 54 G HA3 0.104 4.064 3.960 -0.000 0.000 0.201 54 G C -0.564 174.375 174.900 0.066 0.000 1.926 54 G CA -0.637 44.498 45.100 0.059 0.000 0.872 54 G HN 0.271 nan 8.290 nan 0.000 0.581 55 W N 2.567 123.916 121.300 0.081 0.000 2.264 55 W HA 0.401 5.061 4.660 -0.000 0.000 0.331 55 W C 0.761 177.353 176.519 0.120 0.000 1.364 55 W CA 0.002 57.407 57.345 0.101 0.000 1.253 55 W CB 0.334 29.874 29.460 0.134 0.000 1.215 55 W HN 0.458 nan 8.180 nan 0.000 0.561 56 E N 1.791 122.199 120.200 0.347 0.000 2.256 56 E HA 0.355 4.705 4.350 -0.000 0.000 0.267 56 E C -1.140 175.600 176.600 0.234 0.000 0.892 56 E CA -1.051 55.495 56.400 0.243 0.000 0.775 56 E CB 1.821 31.591 29.700 0.118 0.000 1.207 56 E HN 0.478 nan 8.360 nan 0.000 0.420 57 E N 3.167 123.449 120.200 0.136 0.000 2.227 57 E HA 0.251 4.601 4.350 -0.000 0.000 0.282 57 E C -0.754 175.739 176.600 -0.177 0.000 1.015 57 E CA -0.736 55.589 56.400 -0.126 0.000 0.823 57 E CB 0.799 30.446 29.700 -0.088 0.000 1.081 57 E HN 0.408 nan 8.360 nan 0.000 0.396 58 I N 2.975 123.367 120.570 -0.297 0.000 2.433 58 I HA 0.231 4.400 4.170 -0.000 0.000 0.292 58 I C -0.502 175.469 176.117 -0.243 0.000 1.001 58 I CA -0.810 60.368 61.300 -0.203 0.000 1.119 58 I CB 1.610 39.520 38.000 -0.149 0.000 1.289 58 I HN 0.382 nan 8.210 nan 0.000 0.438 59 S N 4.210 119.806 115.700 -0.172 0.000 2.640 59 S HA 0.775 5.245 4.470 -0.000 0.000 0.320 59 S C 0.273 174.794 174.600 -0.132 0.000 1.097 59 S CA -0.624 57.478 58.200 -0.163 0.000 1.092 59 S CB 1.759 64.874 63.200 -0.142 0.000 0.988 59 S HN 0.896 nan 8.310 nan 0.000 0.470 60 G N 1.682 110.402 108.800 -0.133 0.000 3.108 60 G HA2 0.778 4.738 3.960 -0.000 0.000 0.268 60 G HA3 0.778 4.738 3.960 -0.000 0.000 0.268 60 G C -1.356 173.457 174.900 -0.145 0.000 1.361 60 G CA -0.822 44.205 45.100 -0.122 0.000 1.047 60 G HN 0.569 nan 8.290 nan 0.000 0.540 61 L N 1.384 122.514 121.223 -0.156 0.000 2.333 61 L HA 0.320 4.660 4.340 -0.000 0.000 0.280 61 L C -0.279 176.536 176.870 -0.091 0.000 1.004 61 L CA -1.026 53.697 54.840 -0.194 0.000 0.820 61 L CB 1.842 43.645 42.059 -0.426 0.000 1.247 61 L HN 0.761 nan 8.230 nan 0.000 0.416 62 D N 1.575 121.939 120.400 -0.059 0.000 2.325 62 D HA -0.075 4.565 4.640 -0.000 0.000 0.262 62 D C 1.070 177.390 176.300 0.033 0.000 1.263 62 D CA -0.251 53.740 54.000 -0.015 0.000 1.020 62 D CB 0.415 41.204 40.800 -0.017 0.000 1.117 62 D HN 0.674 nan 8.370 nan 0.000 0.545 63 E N -0.377 119.842 120.200 0.033 0.000 2.204 63 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 63 E C 0.783 177.425 176.600 0.070 0.000 0.990 63 E CA 1.101 57.530 56.400 0.048 0.000 0.821 63 E CB -0.709 29.006 29.700 0.024 0.000 0.750 63 E HN 0.514 nan 8.360 nan 0.000 0.477 64 N N -0.476 118.263 118.700 0.065 0.000 2.398 64 N HA -0.026 4.714 4.740 -0.000 0.000 0.188 64 N C -0.791 174.816 175.510 0.161 0.000 1.122 64 N CA 0.064 53.161 53.050 0.079 0.000 0.866 64 N CB -0.081 38.432 38.487 0.044 0.000 0.970 64 N HN 0.127 nan 8.380 nan 0.000 0.462 65 Y N 0.540 120.831 120.300 -0.016 0.000 4.032 65 Y HA -0.313 4.237 4.550 0.000 0.000 0.230 65 Y C -0.336 175.554 175.900 -0.017 0.000 1.202 65 Y CA 0.502 58.592 58.100 -0.016 0.000 1.878 65 Y CB -2.170 36.282 38.460 -0.014 0.000 1.586 65 Y HN 0.090 nan 8.280 nan 0.000 0.673 66 T N -0.860 113.679 114.554 -0.025 0.000 2.888 66 T HA 0.733 5.083 4.350 -0.000 0.000 0.284 66 T C -2.633 172.006 174.700 -0.101 0.000 1.017 66 T CA -2.302 59.763 62.100 -0.058 0.000 1.022 66 T CB 2.757 71.616 68.868 -0.015 0.000 1.013 66 T HN -0.057 nan 8.240 nan 0.000 0.465 67 P HA 0.279 nan 4.420 nan 0.000 0.264 67 P C -0.744 176.499 177.300 -0.096 0.000 1.183 67 P CA -0.176 62.856 63.100 -0.113 0.000 0.763 67 P CB 0.297 31.941 31.700 -0.094 0.000 0.807 68 I N 2.362 122.865 120.570 -0.112 0.000 2.512 68 I HA 0.403 4.573 4.170 -0.000 0.000 0.287 68 I C -0.717 175.307 176.117 -0.156 0.000 1.069 68 I CA -1.124 60.110 61.300 -0.110 0.000 1.056 68 I CB 1.467 39.414 38.000 -0.088 0.000 1.229 68 I HN 0.148 nan 8.210 nan 0.000 0.429 69 R N 5.899 126.286 120.500 -0.189 0.000 2.295 69 R HA 0.652 4.992 4.340 -0.000 0.000 0.324 69 R C -0.859 175.198 176.300 -0.405 0.000 0.968 69 R CA -0.092 55.821 56.100 -0.312 0.000 0.837 69 R CB 1.301 31.416 30.300 -0.308 0.000 1.133 69 R HN 0.787 nan 8.270 nan 0.000 0.450 70 T N 0.156 114.388 114.554 -0.536 0.000 2.838 70 T HA 0.528 4.878 4.350 -0.000 0.000 0.292 70 T C -1.139 173.096 174.700 -0.775 0.000 1.113 70 T CA -0.719 61.098 62.100 -0.472 0.000 1.008 70 T CB 1.184 69.946 68.868 -0.178 0.000 1.259 70 T HN 0.388 nan 8.240 nan 0.000 0.520 71 Y N 0.084 120.350 120.300 -0.058 0.000 2.545 71 Y HA 0.693 5.243 4.550 -0.000 0.000 0.348 71 Y C -0.122 175.912 175.900 0.223 0.000 1.002 71 Y CA -0.894 57.254 58.100 0.079 0.000 1.039 71 Y CB 2.318 40.799 38.460 0.036 0.000 1.271 71 Y HN 0.989 nan 8.280 nan 0.000 0.467 72 Q N 0.343 120.410 119.800 0.446 0.000 2.472 72 Q HA 0.825 5.164 4.340 -0.000 0.000 0.281 72 Q C -2.422 173.551 176.000 -0.046 0.000 0.997 72 Q CA -1.093 54.818 55.803 0.180 0.000 0.828 72 Q CB 2.891 31.662 28.738 0.054 0.000 1.443 72 Q HN 0.590 nan 8.270 nan 0.000 0.390 73 V N 0.517 120.202 119.914 -0.382 0.000 2.969 73 V HA 0.654 4.774 4.120 -0.000 0.000 0.304 73 V C -1.886 174.003 176.094 -0.343 0.000 1.192 73 V CA -0.338 61.681 62.300 -0.469 0.000 0.962 73 V CB 2.241 33.488 31.823 -0.960 0.000 1.045 73 V HN 1.069 nan 8.190 nan 0.000 0.428 74 c N 6.572 125.041 118.600 -0.218 0.000 3.319 74 c HA 0.404 4.974 4.570 -0.000 0.000 0.200 74 c C -0.066 173.960 174.090 -0.106 0.000 1.332 74 c CA -0.419 55.823 56.329 -0.144 0.000 1.170 74 c CB 0.163 42.617 42.510 -0.094 0.000 1.855 74 c HN 0.858 nan 8.230 nan 0.000 0.593 75 Q N 1.618 121.347 119.800 -0.118 0.000 2.735 75 Q HA 0.087 4.427 4.340 -0.000 0.000 0.380 75 Q C 1.442 177.409 176.000 -0.056 0.000 1.060 75 Q CA 0.033 55.789 55.803 -0.078 0.000 1.025 75 Q CB 0.641 29.331 28.738 -0.080 0.000 1.350 75 Q HN 0.835 nan 8.270 nan 0.000 0.424 76 V N -3.331 116.554 119.914 -0.048 0.000 3.380 76 V HA -0.015 4.105 4.120 -0.000 0.000 0.268 76 V C 1.529 177.612 176.094 -0.019 0.000 1.168 76 V CA 0.830 63.112 62.300 -0.030 0.000 1.156 76 V CB -0.388 31.420 31.823 -0.024 0.000 0.785 76 V HN 0.304 nan 8.190 nan 0.000 0.487 77 M N 1.284 120.872 119.600 -0.020 0.000 2.502 77 M HA 0.314 4.794 4.480 -0.000 0.000 0.243 77 M C 0.553 176.847 176.300 -0.009 0.000 1.130 77 M CA 0.497 55.789 55.300 -0.013 0.000 1.055 77 M CB -0.197 32.396 32.600 -0.013 0.000 1.457 77 M HN 0.834 nan 8.290 nan 0.000 0.488 78 E N 0.792 120.985 120.200 -0.011 0.000 2.266 78 E HA 0.551 4.901 4.350 -0.000 0.000 0.268 78 E C -2.732 173.866 176.600 -0.003 0.000 0.879 78 E CA -2.109 54.288 56.400 -0.006 0.000 0.762 78 E CB 1.710 31.406 29.700 -0.006 0.000 1.199 78 E HN -0.089 nan 8.360 nan 0.000 0.422 79 P HA 0.168 nan 4.420 nan 0.000 0.276 79 P C -0.809 176.498 177.300 0.011 0.000 1.261 79 P CA -0.371 62.733 63.100 0.006 0.000 0.800 79 P CB 0.142 31.847 31.700 0.008 0.000 1.066 80 N N -2.102 116.609 118.700 0.017 0.000 2.780 80 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 80 N C -0.430 175.099 175.510 0.032 0.000 1.102 80 N CA 0.295 53.361 53.050 0.026 0.000 0.697 80 N CB -1.119 37.382 38.487 0.024 0.000 1.028 80 N HN 0.431 nan 8.380 nan 0.000 0.554 81 Q N 0.739 120.554 119.800 0.025 0.000 2.311 81 Q HA 0.224 4.564 4.340 -0.000 0.000 0.272 81 Q C 0.153 176.189 176.000 0.061 0.000 1.012 81 Q CA 0.548 56.366 55.803 0.025 0.000 0.891 81 Q CB 0.829 29.562 28.738 -0.009 0.000 1.201 81 Q HN 0.359 nan 8.270 nan 0.000 0.391 82 N N 3.153 121.911 118.700 0.097 0.000 2.716 82 N HA 0.081 4.821 4.740 -0.000 0.000 0.245 82 N C -1.586 174.094 175.510 0.283 0.000 1.495 82 N CA -0.212 52.950 53.050 0.186 0.000 0.759 82 N CB 0.363 38.973 38.487 0.204 0.000 1.261 82 N HN 0.290 nan 8.380 nan 0.000 0.515 83 N N 1.367 120.194 118.700 0.212 0.000 2.426 83 N HA 0.239 4.979 4.740 -0.000 0.000 0.257 83 N C -0.921 174.890 175.510 0.500 0.000 1.002 83 N CA -0.059 53.166 53.050 0.291 0.000 0.942 83 N CB 0.735 39.238 38.487 0.027 0.000 1.112 83 N HN 0.320 nan 8.380 nan 0.000 0.499 84 W N 1.941 123.413 121.300 0.287 0.000 2.551 84 W HA 0.522 5.182 4.660 -0.000 0.000 0.330 84 W C -0.152 176.409 176.519 0.069 0.000 1.063 84 W CA -0.658 56.773 57.345 0.144 0.000 1.222 84 W CB 0.955 30.351 29.460 -0.108 0.000 1.349 84 W HN 0.229 nan 8.180 nan 0.000 0.536 85 L N 4.074 125.252 121.223 -0.074 0.000 2.410 85 L HA 0.616 4.956 4.340 -0.000 0.000 0.270 85 L C -0.780 175.983 176.870 -0.179 0.000 0.983 85 L CA -1.051 53.633 54.840 -0.259 0.000 0.822 85 L CB 1.513 43.016 42.059 -0.928 0.000 1.285 85 L HN 0.461 nan 8.230 nan 0.000 0.409 86 R N 2.350 122.756 120.500 -0.157 0.000 2.621 86 R HA 0.592 4.932 4.340 -0.000 0.000 0.292 86 R C -0.514 175.499 176.300 -0.479 0.000 0.969 86 R CA -0.164 55.778 56.100 -0.264 0.000 0.887 86 R CB 1.603 31.797 30.300 -0.178 0.000 1.180 86 R HN 0.885 nan 8.270 nan 0.000 0.450 87 T N 0.814 114.896 114.554 -0.785 0.000 2.701 87 T HA 0.068 4.418 4.350 -0.000 0.000 0.303 87 T C 0.694 175.112 174.700 -0.470 0.000 1.030 87 T CA -0.754 60.537 62.100 -1.347 0.000 1.010 87 T CB 0.337 68.617 68.868 -0.980 0.000 1.007 87 T HN 0.712 nan 8.240 nan 0.000 0.532 88 N N -0.485 118.027 118.700 -0.313 0.000 2.340 88 N HA -0.072 4.668 4.740 -0.000 0.000 0.236 88 N C -0.510 175.025 175.510 0.042 0.000 1.296 88 N CA -0.561 52.538 53.050 0.082 0.000 0.896 88 N CB 0.084 38.675 38.487 0.173 0.000 1.127 88 N HN 0.887 nan 8.380 nan 0.000 0.442 89 W N 1.090 122.317 121.300 -0.121 0.000 2.308 89 W HA 0.318 4.977 4.660 -0.000 0.000 0.324 89 W C -0.572 175.705 176.519 -0.403 0.000 1.387 89 W CA -0.385 56.636 57.345 -0.540 0.000 1.250 89 W CB 0.010 29.199 29.460 -0.452 0.000 1.257 89 W HN 0.389 nan 8.180 nan 0.000 0.554 90 I N 6.634 126.439 120.570 -1.276 0.000 2.330 90 I HA 0.074 4.244 4.170 -0.000 0.000 0.289 90 I C 0.458 175.700 176.117 -1.459 0.000 1.001 90 I CA -0.744 59.868 61.300 -1.146 0.000 1.193 90 I CB 1.317 38.599 38.000 -1.198 0.000 1.345 90 I HN 0.301 nan 8.210 nan 0.000 0.461 91 S N 5.227 120.267 115.700 -1.100 0.000 2.481 91 S HA 0.079 4.549 4.470 -0.000 0.000 0.276 91 S C 1.308 175.703 174.600 -0.341 0.000 1.247 91 S CA -0.545 57.175 58.200 -0.800 0.000 1.053 91 S CB 0.428 63.421 63.200 -0.344 0.000 0.925 91 S HN 0.772 nan 8.310 nan 0.000 0.491 92 K N 4.687 124.964 120.400 -0.204 0.000 2.288 92 K HA 0.154 4.474 4.320 -0.000 0.000 0.201 92 K C 1.476 178.006 176.600 -0.116 0.000 1.048 92 K CA 0.844 57.092 56.287 -0.064 0.000 0.956 92 K CB -0.703 31.768 32.500 -0.048 0.000 0.746 92 K HN 0.782 nan 8.250 nan 0.000 0.461 93 G N 1.974 110.724 108.800 -0.083 0.000 2.665 93 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.326 93 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.326 93 G C 0.716 175.542 174.900 -0.123 0.000 1.231 93 G CA 0.811 45.879 45.100 -0.053 0.000 0.992 93 G HN 0.453 nan 8.290 nan 0.000 0.549 94 N N 2.002 120.594 118.700 -0.181 0.000 2.412 94 N HA 0.463 5.203 4.740 -0.000 0.000 0.184 94 N C 1.178 176.383 175.510 -0.508 0.000 1.101 94 N CA 1.319 54.235 53.050 -0.223 0.000 0.881 94 N CB -0.248 38.218 38.487 -0.036 0.000 0.969 94 N HN 0.979 nan 8.380 nan 0.000 0.459 95 A N 0.126 122.418 122.820 -0.880 0.000 2.531 95 A HA 0.075 4.395 4.320 -0.000 0.000 0.236 95 A C 0.949 178.285 177.584 -0.414 0.000 1.062 95 A CA 0.189 51.640 52.037 -0.977 0.000 0.760 95 A CB 0.396 18.934 19.000 -0.769 0.000 0.995 95 A HN 0.264 nan 8.150 nan 0.000 0.501 96 Q N 1.191 120.823 119.800 -0.281 0.000 2.490 96 Q HA 0.144 4.484 4.340 -0.000 0.000 0.190 96 Q C 0.191 176.075 176.000 -0.194 0.000 0.969 96 Q CA 0.538 56.233 55.803 -0.179 0.000 0.844 96 Q CB -0.123 28.552 28.738 -0.106 0.000 1.050 96 Q HN 0.807 nan 8.270 nan 0.000 0.601 97 R N 0.813 121.216 120.500 -0.161 0.000 2.357 97 R HA 0.510 4.850 4.340 -0.000 0.000 0.296 97 R C -0.229 175.906 176.300 -0.275 0.000 1.052 97 R CA -0.057 55.891 56.100 -0.253 0.000 0.988 97 R CB 0.763 30.911 30.300 -0.254 0.000 1.025 97 R HN 0.211 nan 8.270 nan 0.000 0.469 98 I N 3.048 123.361 120.570 -0.430 0.000 2.509 98 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 98 I C -0.736 175.042 176.117 -0.564 0.000 1.020 98 I CA -0.710 60.379 61.300 -0.352 0.000 1.088 98 I CB 1.473 39.270 38.000 -0.338 0.000 1.267 98 I HN 0.351 nan 8.210 nan 0.000 0.430 99 F N 4.983 124.694 119.950 -0.397 0.000 2.421 99 F HA 0.545 5.072 4.527 -0.000 0.000 0.337 99 F C -0.020 175.465 175.800 -0.525 0.000 1.105 99 F CA -0.795 56.872 58.000 -0.555 0.000 1.049 99 F CB 1.760 40.215 39.000 -0.908 0.000 1.139 99 F HN -0.027 nan 8.300 nan 0.000 0.479 100 V N 2.608 122.479 119.914 -0.071 0.000 2.409 100 V HA 0.302 4.422 4.120 -0.000 0.000 0.291 100 V C -0.495 175.718 176.094 0.199 0.000 1.020 100 V CA -0.863 61.484 62.300 0.079 0.000 0.848 100 V CB 1.520 33.393 31.823 0.083 0.000 0.990 100 V HN 0.745 nan 8.190 nan 0.000 0.430 101 E N 5.356 125.748 120.200 0.321 0.000 2.145 101 E HA 0.591 4.941 4.350 -0.000 0.000 0.270 101 E C -1.527 175.260 176.600 0.311 0.000 0.906 101 E CA -0.591 56.009 56.400 0.334 0.000 0.761 101 E CB 1.352 31.288 29.700 0.392 0.000 1.116 101 E HN 0.623 nan 8.360 nan 0.000 0.408 102 L N 4.332 125.749 121.223 0.324 0.000 2.322 102 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 102 L C -0.168 176.970 176.870 0.447 0.000 1.014 102 L CA -0.824 54.245 54.840 0.382 0.000 0.815 102 L CB 1.573 43.882 42.059 0.418 0.000 1.247 102 L HN 0.365 nan 8.230 nan 0.000 0.421 103 K N 4.326 124.947 120.400 0.368 0.000 2.292 103 K HA 0.755 5.075 4.320 -0.000 0.000 0.257 103 K C -1.197 175.600 176.600 0.328 0.000 0.940 103 K CA -0.505 55.931 56.287 0.249 0.000 0.811 103 K CB 2.118 34.687 32.500 0.116 0.000 1.120 103 K HN 0.458 nan 8.250 nan 0.000 0.428 104 F N -1.823 118.194 119.950 0.113 0.000 2.741 104 F HA 0.459 4.986 4.527 0.000 0.000 0.311 104 F C -0.978 174.883 175.800 0.102 0.000 1.149 104 F CA -1.114 56.953 58.000 0.113 0.000 0.930 104 F CB 1.150 40.264 39.000 0.191 0.000 1.312 104 F HN 0.376 nan 8.300 nan 0.000 0.450 105 T N 0.326 115.015 114.554 0.225 0.000 2.885 105 T HA 0.811 5.161 4.350 -0.000 0.000 0.285 105 T C -1.235 173.651 174.700 0.309 0.000 1.019 105 T CA -0.757 61.432 62.100 0.147 0.000 1.010 105 T CB 1.901 70.809 68.868 0.066 0.000 1.022 105 T HN 0.848 nan 8.240 nan 0.000 0.466 106 L N 1.927 123.311 121.223 0.268 0.000 2.406 106 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 106 L C -0.153 176.797 176.870 0.133 0.000 0.982 106 L CA -1.010 53.974 54.840 0.240 0.000 0.843 106 L CB 2.043 44.310 42.059 0.346 0.000 1.225 106 L HN 0.581 nan 8.230 nan 0.000 0.412 107 R N 2.206 122.756 120.500 0.083 0.000 2.491 107 R HA 0.069 4.409 4.340 -0.000 0.000 0.283 107 R C -0.084 176.246 176.300 0.050 0.000 1.072 107 R CA -0.025 56.106 56.100 0.051 0.000 1.048 107 R CB 0.359 30.676 30.300 0.029 0.000 0.983 107 R HN 0.445 nan 8.270 nan 0.000 0.450 108 D N 2.970 123.395 120.400 0.041 0.000 2.458 108 D HA -0.070 4.570 4.640 -0.000 0.000 0.243 108 D C 0.376 176.692 176.300 0.027 0.000 1.146 108 D CA 0.109 54.132 54.000 0.037 0.000 0.877 108 D CB 0.738 41.556 40.800 0.029 0.000 1.176 108 D HN 0.630 nan 8.370 nan 0.000 0.461 109 c N 3.560 122.177 118.600 0.027 0.000 2.430 109 c HA -0.068 4.502 4.570 -0.000 0.000 0.288 109 c C 2.104 176.203 174.090 0.015 0.000 1.448 109 c CA -0.199 56.141 56.329 0.020 0.000 1.784 109 c CB -1.158 41.364 42.510 0.020 0.000 1.776 109 c HN 0.619 nan 8.230 nan 0.000 0.547 110 N N 1.254 119.963 118.700 0.015 0.000 2.520 110 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 110 N C 1.766 177.281 175.510 0.009 0.000 1.068 110 N CA 1.491 54.548 53.050 0.012 0.000 0.911 110 N CB -0.144 38.350 38.487 0.012 0.000 0.961 110 N HN 0.713 nan 8.380 nan 0.000 0.446 111 S N -1.017 114.689 115.700 0.010 0.000 2.540 111 S HA 0.250 4.720 4.470 -0.000 0.000 0.218 111 S C 0.661 175.264 174.600 0.005 0.000 0.977 111 S CA -0.358 57.846 58.200 0.007 0.000 0.918 111 S CB 0.305 63.510 63.200 0.008 0.000 0.806 111 S HN 0.015 nan 8.310 nan 0.000 0.496 112 L N 2.137 123.363 121.223 0.005 0.000 2.322 112 L HA 0.600 4.939 4.340 -0.000 0.000 0.269 112 L C -2.310 174.561 176.870 0.001 0.000 1.012 112 L CA -2.585 52.256 54.840 0.001 0.000 0.815 112 L CB 1.117 43.176 42.059 0.001 0.000 1.295 112 L HN 0.031 nan 8.230 nan 0.000 0.438 113 P HA 0.199 nan 4.420 nan 0.000 0.275 113 P C -0.334 176.965 177.300 -0.001 0.000 1.227 113 P CA -0.196 62.903 63.100 -0.002 0.000 0.781 113 P CB 1.086 32.784 31.700 -0.004 0.000 0.906 119 c N 3.809 122.414 118.600 0.008 0.000 2.634 119 c HA 0.599 5.169 4.570 -0.000 0.000 0.417 119 c C 0.003 174.104 174.090 0.017 0.000 1.334 119 c CA 0.317 56.652 56.329 0.008 0.000 1.829 119 c CB -0.368 42.147 42.510 0.008 0.000 2.665 119 c HN 0.443 nan 8.230 nan 0.000 0.614 120 K N 3.710 124.123 120.400 0.022 0.000 2.395 120 K HA 0.380 4.700 4.320 -0.000 0.000 0.247 120 K C -0.202 176.428 176.600 0.052 0.000 0.973 120 K CA -0.437 55.871 56.287 0.036 0.000 0.828 120 K CB 1.498 34.022 32.500 0.040 0.000 1.272 120 K HN 0.710 nan 8.250 nan 0.000 0.439 121 E N 0.426 120.663 120.200 0.063 0.000 2.693 121 E HA 0.077 4.427 4.350 -0.000 0.000 0.214 121 E C -0.520 176.146 176.600 0.110 0.000 0.990 121 E CA -0.064 56.388 56.400 0.087 0.000 1.047 121 E CB 1.106 30.849 29.700 0.072 0.000 1.039 121 E HN 0.695 nan 8.360 nan 0.000 0.475 122 T N -1.908 112.707 114.554 0.102 0.000 2.883 122 T HA 0.672 5.022 4.350 -0.000 0.000 0.296 122 T C -0.606 174.193 174.700 0.165 0.000 1.117 122 T CA -0.980 61.167 62.100 0.079 0.000 1.006 122 T CB 1.426 70.289 68.868 -0.008 0.000 1.191 122 T HN 0.097 nan 8.240 nan 0.000 0.508 123 F N -0.775 119.155 119.950 -0.034 0.000 2.650 123 F HA 0.827 5.354 4.527 -0.000 0.000 0.320 123 F C -1.130 174.649 175.800 -0.035 0.000 1.091 123 F CA -1.302 56.692 58.000 -0.010 0.000 0.962 123 F CB 1.300 40.330 39.000 0.050 0.000 1.363 123 F HN 0.454 nan 8.300 nan 0.000 0.482 124 N N 1.583 120.336 118.700 0.088 0.000 2.362 124 N HA 0.492 5.232 4.740 -0.000 0.000 0.298 124 N C -1.766 173.721 175.510 -0.039 0.000 1.048 124 N CA -0.459 52.524 53.050 -0.111 0.000 0.858 124 N CB 2.308 40.755 38.487 -0.068 0.000 1.218 124 N HN 0.750 nan 8.380 nan 0.000 0.488 125 L N 2.717 123.802 121.223 -0.230 0.000 2.295 125 L HA 0.533 4.873 4.340 -0.000 0.000 0.285 125 L C -1.471 175.251 176.870 -0.246 0.000 1.035 125 L CA -0.311 54.463 54.840 -0.110 0.000 0.806 125 L CB 0.382 42.404 42.059 -0.063 0.000 1.214 125 L HN 0.419 nan 8.230 nan 0.000 0.426 126 Y N 3.998 124.264 120.300 -0.056 0.000 2.605 126 Y HA 0.642 5.192 4.550 -0.000 0.000 0.343 126 Y C -0.836 175.262 175.900 0.330 0.000 1.036 126 Y CA -0.528 57.666 58.100 0.158 0.000 1.065 126 Y CB 1.867 40.451 38.460 0.206 0.000 1.288 126 Y HN 0.609 nan 8.280 nan 0.000 0.481 127 Y N -0.789 119.762 120.300 0.417 0.000 2.615 127 Y HA 0.760 5.310 4.550 0.000 0.000 0.341 127 Y C -2.331 173.721 175.900 0.253 0.000 1.089 127 Y CA -1.624 56.689 58.100 0.355 0.000 1.049 127 Y CB 2.029 40.590 38.460 0.170 0.000 1.296 127 Y HN 0.561 nan 8.280 nan 0.000 0.470 128 Y N 1.475 121.674 120.300 -0.167 0.000 2.396 128 Y HA 0.422 4.973 4.550 0.000 0.000 0.332 128 Y C -1.351 174.509 175.900 -0.065 0.000 1.034 128 Y CA -1.493 56.322 58.100 -0.476 0.000 1.057 128 Y CB 2.061 39.871 38.460 -1.083 0.000 1.220 128 Y HN 0.821 nan 8.280 nan 0.000 0.440 129 E N 4.028 123.892 120.200 -0.561 0.000 2.229 129 E HA 0.465 4.815 4.350 -0.000 0.000 0.283 129 E C -0.588 175.655 176.600 -0.596 0.000 1.030 129 E CA -0.370 55.815 56.400 -0.358 0.000 0.836 129 E CB 1.175 30.747 29.700 -0.213 0.000 1.068 129 E HN 0.650 nan 8.360 nan 0.000 0.401 130 T N -0.770 113.630 114.554 -0.256 0.000 2.903 130 T HA 0.209 4.559 4.350 -0.000 0.000 0.299 130 T C 0.174 174.902 174.700 0.046 0.000 1.093 130 T CA -0.929 61.037 62.100 -0.224 0.000 1.002 130 T CB 1.538 70.229 68.868 -0.294 0.000 1.127 130 T HN 0.105 nan 8.240 nan 0.000 0.488 131 D N 0.280 120.653 120.400 -0.046 0.000 2.371 131 D HA 0.155 4.795 4.640 -0.000 0.000 0.221 131 D C 0.175 176.576 176.300 0.167 0.000 0.986 131 D CA 1.367 55.465 54.000 0.163 0.000 0.899 131 D CB -0.170 40.755 40.800 0.208 0.000 0.902 131 D HN 0.725 nan 8.370 nan 0.000 0.530 132 Y N -2.903 117.177 120.300 -0.366 0.000 2.741 132 Y HA 0.311 4.861 4.550 -0.000 0.000 0.339 132 Y C -1.078 174.059 175.900 -1.272 0.000 1.226 132 Y CA -1.667 55.771 58.100 -1.104 0.000 1.072 132 Y CB 0.342 38.456 38.460 -0.577 0.000 1.331 132 Y HN -0.401 nan 8.280 nan 0.000 0.453 133 D N 1.424 121.106 120.400 -1.195 0.000 2.363 133 D HA 0.152 4.792 4.640 -0.000 0.000 0.263 133 D C 0.973 177.214 176.300 -0.098 0.000 1.258 133 D CA 0.820 54.526 54.000 -0.490 0.000 0.907 133 D CB 1.177 41.864 40.800 -0.190 0.000 1.107 133 D HN 0.749 nan 8.370 nan 0.000 0.495 134 T N 0.863 115.400 114.554 -0.029 0.000 3.129 134 T HA 0.451 4.801 4.350 -0.000 0.000 0.251 134 T C 1.045 175.785 174.700 0.066 0.000 1.117 134 T CA 0.110 62.208 62.100 -0.003 0.000 1.034 134 T CB 0.075 68.901 68.868 -0.070 0.000 0.968 134 T HN 0.579 nan 8.240 nan 0.000 0.526 135 G N 1.438 110.292 108.800 0.089 0.000 2.373 135 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.634 135 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.634 135 G C -0.106 174.809 174.900 0.023 0.000 1.267 135 G CA -0.677 44.457 45.100 0.057 0.000 1.008 135 G HN 0.164 nan 8.290 nan 0.000 0.497 136 R N 0.169 120.674 120.500 0.008 0.000 2.310 136 R HA 0.118 4.458 4.340 -0.000 0.000 0.202 136 R C 0.397 176.663 176.300 -0.057 0.000 0.933 136 R CA -0.205 55.889 56.100 -0.009 0.000 1.054 136 R CB -0.075 30.238 30.300 0.021 0.000 0.985 136 R HN 0.396 nan 8.270 nan 0.000 0.489 137 N N 1.470 120.125 118.700 -0.075 0.000 2.513 137 N HA 0.087 4.827 4.740 -0.000 0.000 0.268 137 N C -0.255 175.157 175.510 -0.164 0.000 1.180 137 N CA 0.325 53.311 53.050 -0.107 0.000 0.948 137 N CB 0.948 39.377 38.487 -0.096 0.000 1.083 137 N HN 0.059 nan 8.380 nan 0.000 0.455 138 I N 2.797 123.247 120.570 -0.201 0.000 2.310 138 I HA 0.172 4.342 4.170 -0.000 0.000 0.287 138 I C 0.267 176.164 176.117 -0.367 0.000 1.073 138 I CA -0.654 60.471 61.300 -0.293 0.000 1.216 138 I CB 0.377 38.159 38.000 -0.363 0.000 1.415 138 I HN 0.009 nan 8.210 nan 0.000 0.480 139 R N 5.653 125.997 120.500 -0.261 0.000 2.608 139 R HA 0.139 4.479 4.340 -0.000 0.000 0.277 139 R C 0.883 176.972 176.300 -0.351 0.000 1.341 139 R CA -0.085 55.835 56.100 -0.300 0.000 1.199 139 R CB -0.112 30.030 30.300 -0.262 0.000 1.156 139 R HN 0.622 nan 8.270 nan 0.000 0.558 140 E N 0.999 120.827 120.200 -0.620 0.000 2.118 140 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 140 E C 0.761 177.108 176.600 -0.422 0.000 0.992 140 E CA 1.007 56.835 56.400 -0.954 0.000 0.804 140 E CB 0.204 29.099 29.700 -1.341 0.000 0.741 140 E HN 0.415 nan 8.360 nan 0.000 0.458 141 N N 0.468 119.000 118.700 -0.281 0.000 2.512 141 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 141 N C 1.519 176.951 175.510 -0.132 0.000 1.073 141 N CA 0.551 53.514 53.050 -0.145 0.000 0.911 141 N CB 0.182 38.596 38.487 -0.121 0.000 0.964 141 N HN 0.230 nan 8.380 nan 0.000 0.447 142 L N -0.431 120.649 121.223 -0.237 0.000 2.509 142 L HA 0.069 4.409 4.340 -0.000 0.000 0.222 142 L C 0.095 176.730 176.870 -0.393 0.000 1.123 142 L CA 0.155 54.751 54.840 -0.406 0.000 0.856 142 L CB -0.187 41.370 42.059 -0.836 0.000 0.985 142 L HN 0.021 nan 8.230 nan 0.000 0.456 143 Y N -0.144 119.991 120.300 -0.276 0.000 2.336 143 Y HA 0.185 4.734 4.550 -0.000 0.000 0.331 143 Y C 0.333 176.320 175.900 0.145 0.000 1.211 143 Y CA -0.253 57.832 58.100 -0.024 0.000 1.346 143 Y CB 0.940 39.434 38.460 0.057 0.000 1.271 143 Y HN -0.359 nan 8.280 nan 0.000 0.538 144 V N 4.300 124.350 119.914 0.227 0.000 2.398 144 V HA 0.218 4.338 4.120 -0.000 0.000 0.286 144 V C -0.084 176.183 176.094 0.287 0.000 1.026 144 V CA -1.568 60.823 62.300 0.152 0.000 0.868 144 V CB 1.317 33.049 31.823 -0.151 0.000 0.982 144 V HN 0.589 nan 8.190 nan 0.000 0.443 145 K N 3.612 124.101 120.400 0.148 0.000 2.412 145 K HA 0.309 4.629 4.320 -0.000 0.000 0.281 145 K C 0.571 177.112 176.600 -0.097 0.000 1.027 145 K CA -0.124 55.983 56.287 -0.299 0.000 0.989 145 K CB 0.701 32.953 32.500 -0.414 0.000 0.935 145 K HN 0.603 nan 8.250 nan 0.000 0.475 146 I N 1.796 122.293 120.570 -0.122 0.000 2.385 146 I HA -0.009 4.161 4.170 -0.000 0.000 0.244 146 I C 0.446 176.484 176.117 -0.132 0.000 1.089 146 I CA 0.603 61.864 61.300 -0.066 0.000 1.410 146 I CB 0.156 38.115 38.000 -0.067 0.000 1.117 146 I HN 0.691 nan 8.210 nan 0.000 0.429 147 D N -1.529 118.749 120.400 -0.204 0.000 2.742 147 D HA 0.167 4.807 4.640 -0.000 0.000 0.262 147 D C -1.118 175.033 176.300 -0.249 0.000 1.240 147 D CA -0.344 53.544 54.000 -0.188 0.000 0.752 147 D CB 1.429 42.145 40.800 -0.139 0.000 1.290 147 D HN -0.215 nan 8.370 nan 0.000 0.420 148 T N 1.496 115.927 114.554 -0.206 0.000 2.869 148 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 148 T C 0.068 174.599 174.700 -0.282 0.000 0.987 148 T CA -0.416 61.546 62.100 -0.230 0.000 1.109 148 T CB 0.364 69.148 68.868 -0.140 0.000 0.932 148 T HN 0.160 nan 8.240 nan 0.000 0.518 149 I N 2.609 122.890 120.570 -0.481 0.000 2.378 149 I HA 0.643 4.813 4.170 -0.000 0.000 0.291 149 I C 0.253 176.140 176.117 -0.383 0.000 0.992 149 I CA -1.021 59.931 61.300 -0.580 0.000 1.154 149 I CB 0.791 38.039 38.000 -1.253 0.000 1.315 149 I HN 0.701 nan 8.210 nan 0.000 0.448 150 A N 4.574 127.355 122.820 -0.064 0.000 2.423 150 A HA 0.930 5.250 4.320 -0.000 0.000 0.304 150 A C -0.166 177.634 177.584 0.359 0.000 1.104 150 A CA -0.591 51.517 52.037 0.119 0.000 0.757 150 A CB 1.579 20.618 19.000 0.065 0.000 1.313 150 A HN 0.790 nan 8.150 nan 0.000 0.423 151 A N 0.655 123.684 122.820 0.349 0.000 2.313 151 A HA 0.528 4.848 4.320 -0.000 0.000 0.261 151 A C -0.231 177.420 177.584 0.112 0.000 1.090 151 A CA -0.382 51.798 52.037 0.239 0.000 0.807 151 A CB -0.162 18.946 19.000 0.179 0.000 1.055 151 A HN 0.793 nan 8.150 nan 0.000 0.492 152 D N 0.597 121.019 120.400 0.036 0.000 2.400 152 D HA 0.314 4.954 4.640 -0.000 0.000 0.238 152 D C 0.728 177.045 176.300 0.028 0.000 1.157 152 D CA 0.361 54.374 54.000 0.023 0.000 0.889 152 D CB 0.498 41.293 40.800 -0.008 0.000 1.199 152 D HN 0.678 nan 8.370 nan 0.000 0.436 167 L N 2.417 123.593 121.223 -0.078 0.000 2.331 167 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 167 L C 0.067 176.812 176.870 -0.209 0.000 1.022 167 L CA -1.149 53.612 54.840 -0.132 0.000 0.812 167 L CB 1.435 43.440 42.059 -0.090 0.000 1.257 167 L HN 0.501 nan 8.230 nan 0.000 0.435 168 N N 0.734 119.180 118.700 -0.424 0.000 2.524 168 N HA 0.344 5.084 4.740 -0.000 0.000 0.283 168 N C -0.802 174.442 175.510 -0.443 0.000 1.142 168 N CA -0.190 52.529 53.050 -0.551 0.000 0.984 168 N CB 1.748 39.586 38.487 -1.081 0.000 1.155 168 N HN 0.530 nan 8.380 nan 0.000 0.467 169 T N 1.486 115.943 114.554 -0.161 0.000 2.840 169 T HA 0.302 4.652 4.350 -0.000 0.000 0.287 169 T C -0.644 174.144 174.700 0.147 0.000 0.991 169 T CA -0.699 61.420 62.100 0.031 0.000 0.964 169 T CB 1.644 70.531 68.868 0.033 0.000 0.954 169 T HN 0.270 nan 8.240 nan 0.000 0.438 170 E N 2.347 122.720 120.200 0.289 0.000 2.224 170 E HA 0.517 4.867 4.350 -0.000 0.000 0.265 170 E C -1.029 175.704 176.600 0.222 0.000 0.878 170 E CA -0.627 55.931 56.400 0.262 0.000 0.759 170 E CB 2.730 32.630 29.700 0.333 0.000 1.164 170 E HN 0.326 nan 8.360 nan 0.000 0.414 171 V N 3.796 123.815 119.914 0.175 0.000 2.495 171 V HA 0.517 4.636 4.120 -0.000 0.000 0.298 171 V C 0.000 176.175 176.094 0.134 0.000 1.031 171 V CA -0.855 61.557 62.300 0.187 0.000 0.871 171 V CB 1.701 33.654 31.823 0.217 0.000 0.988 171 V HN 0.417 nan 8.190 nan 0.000 0.432 172 R N 2.438 122.994 120.500 0.095 0.000 2.740 172 R HA 0.563 4.903 4.340 -0.000 0.000 0.282 172 R C -0.668 175.571 176.300 -0.102 0.000 0.969 172 R CA -0.746 55.352 56.100 -0.003 0.000 0.918 172 R CB 2.425 32.691 30.300 -0.056 0.000 1.175 172 R HN 0.833 nan 8.270 nan 0.000 0.464 173 E N 3.196 123.263 120.200 -0.221 0.000 2.166 173 E HA 0.462 4.812 4.350 -0.000 0.000 0.275 173 E C -0.358 175.980 176.600 -0.436 0.000 0.941 173 E CA -0.544 55.548 56.400 -0.513 0.000 0.784 173 E CB 1.045 30.371 29.700 -0.623 0.000 1.115 173 E HN 0.545 nan 8.360 nan 0.000 0.399 174 I N 0.541 120.797 120.570 -0.524 0.000 3.206 174 I HA 0.912 5.082 4.170 -0.000 0.000 0.313 174 I C 0.366 176.191 176.117 -0.487 0.000 1.103 174 I CA -0.478 60.505 61.300 -0.528 0.000 0.985 174 I CB 1.815 39.346 38.000 -0.782 0.000 1.240 174 I HN 0.756 nan 8.210 nan 0.000 0.464 175 G N 2.235 110.784 108.800 -0.418 0.000 2.698 175 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.225 175 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.225 175 G C -2.986 171.782 174.900 -0.221 0.000 1.345 175 G CA -0.768 44.144 45.100 -0.313 0.000 0.871 175 G HN 0.727 nan 8.290 nan 0.000 0.540 176 P HA 0.431 nan 4.420 nan 0.000 0.267 176 P C 0.166 177.375 177.300 -0.151 0.000 1.200 176 P CA -0.124 62.876 63.100 -0.167 0.000 0.772 176 P CB 0.328 31.957 31.700 -0.119 0.000 0.855 177 L N 1.333 122.457 121.223 -0.165 0.000 2.325 177 L HA 0.263 4.602 4.340 -0.000 0.000 0.279 177 L C 1.493 178.315 176.870 -0.081 0.000 1.054 177 L CA -0.306 54.462 54.840 -0.121 0.000 0.804 177 L CB 1.325 43.286 42.059 -0.162 0.000 1.200 177 L HN 0.417 nan 8.230 nan 0.000 0.436 178 S N 0.265 115.932 115.700 -0.054 0.000 2.496 178 S HA 0.076 4.546 4.470 -0.000 0.000 0.224 178 S C 0.624 175.207 174.600 -0.029 0.000 0.996 178 S CA 0.098 58.273 58.200 -0.041 0.000 0.927 178 S CB 0.052 63.231 63.200 -0.034 0.000 0.774 178 S HN 0.582 nan 8.310 nan 0.000 0.524 179 K N 0.582 120.965 120.400 -0.028 0.000 2.211 179 K HA 0.447 4.767 4.320 -0.000 0.000 0.237 179 K C 0.605 177.227 176.600 0.035 0.000 1.002 179 K CA -0.717 55.570 56.287 0.000 0.000 0.885 179 K CB 0.919 33.403 32.500 -0.026 0.000 1.136 179 K HN -0.138 nan 8.250 nan 0.000 0.448 180 K N -0.275 120.188 120.400 0.106 0.000 2.211 180 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 180 K C 0.498 177.174 176.600 0.127 0.000 1.050 180 K CA 1.016 57.399 56.287 0.160 0.000 0.945 180 K CB 0.233 32.901 32.500 0.281 0.000 0.732 180 K HN 0.694 nan 8.250 nan 0.000 0.451 181 G N -0.851 108.028 108.800 0.132 0.000 2.619 181 G HA2 0.506 4.466 3.960 -0.000 0.000 0.305 181 G HA3 0.506 4.466 3.960 -0.000 0.000 0.305 181 G C -1.603 173.260 174.900 -0.061 0.000 1.330 181 G CA -0.802 44.148 45.100 -0.250 0.000 0.789 181 G HN 0.167 nan 8.290 nan 0.000 0.487 182 F N -2.369 117.183 119.950 -0.663 0.000 2.741 182 F HA 0.755 5.282 4.527 -0.000 0.000 0.311 182 F C -2.191 173.324 175.800 -0.475 0.000 1.149 182 F CA -1.830 55.939 58.000 -0.384 0.000 0.930 182 F CB 1.082 40.011 39.000 -0.119 0.000 1.312 182 F HN 0.521 nan 8.300 nan 0.000 0.450 183 Y N 1.846 122.163 120.300 0.028 0.000 2.487 183 Y HA 0.737 5.287 4.550 0.000 0.000 0.337 183 Y C -0.285 175.715 175.900 0.166 0.000 1.076 183 Y CA -1.077 57.008 58.100 -0.025 0.000 1.115 183 Y CB 1.786 40.345 38.460 0.165 0.000 1.235 183 Y HN 0.497 nan 8.280 nan 0.000 0.468 184 L N 2.273 123.557 121.223 0.102 0.000 2.344 184 L HA 0.884 5.224 4.340 -0.000 0.000 0.272 184 L C -0.351 176.311 176.870 -0.347 0.000 1.035 184 L CA -0.931 53.888 54.840 -0.035 0.000 0.807 184 L CB 1.577 43.526 42.059 -0.184 0.000 1.237 184 L HN 0.769 nan 8.230 nan 0.000 0.442 185 A N 2.173 124.697 122.820 -0.494 0.000 2.449 185 A HA 0.829 5.149 4.320 -0.000 0.000 0.302 185 A C -1.479 175.574 177.584 -0.886 0.000 1.048 185 A CA -0.392 51.244 52.037 -0.668 0.000 0.708 185 A CB 1.117 19.912 19.000 -0.342 0.000 1.274 185 A HN 0.471 nan 8.150 nan 0.000 0.410 186 F N 0.906 120.707 119.950 -0.248 0.000 2.477 186 F HA 0.568 5.095 4.527 -0.000 0.000 0.335 186 F C 0.340 176.000 175.800 -0.233 0.000 1.130 186 F CA -0.357 57.541 58.000 -0.168 0.000 0.948 186 F CB 2.136 40.920 39.000 -0.360 0.000 1.154 186 F HN 0.638 nan 8.300 nan 0.000 0.439 187 Q N 3.135 122.909 119.800 -0.043 0.000 2.333 187 Q HA 0.270 4.610 4.340 -0.000 0.000 0.265 187 Q C -1.641 174.455 176.000 0.159 0.000 0.989 187 Q CA -0.729 54.891 55.803 -0.305 0.000 0.842 187 Q CB 1.727 29.952 28.738 -0.855 0.000 1.262 187 Q HN 0.776 nan 8.270 nan 0.000 0.451 188 D N 2.589 123.117 120.400 0.212 0.000 2.232 188 D HA 0.206 4.846 4.640 -0.000 0.000 0.242 188 D C 0.355 176.671 176.300 0.025 0.000 1.093 188 D CA -0.618 53.424 54.000 0.070 0.000 0.845 188 D CB 1.545 42.184 40.800 -0.267 0.000 1.124 188 D HN 0.342 nan 8.370 nan 0.000 0.467 189 V N 1.399 121.338 119.914 0.042 0.000 3.319 189 V HA 0.622 4.742 4.120 -0.000 0.000 0.317 189 V C 0.895 176.999 176.094 0.017 0.000 1.411 189 V CA 0.158 62.483 62.300 0.042 0.000 1.112 189 V CB -0.079 31.783 31.823 0.064 0.000 1.031 189 V HN 0.824 nan 8.190 nan 0.000 0.448 190 G N -0.440 108.350 108.800 -0.017 0.000 2.321 190 G HA2 0.382 4.342 3.960 -0.000 0.000 0.177 190 G HA3 0.382 4.342 3.960 -0.000 0.000 0.177 190 G C -0.124 174.759 174.900 -0.028 0.000 1.072 190 G CA 0.024 45.107 45.100 -0.028 0.000 0.768 190 G HN 1.330 nan 8.290 nan 0.000 0.481 191 A N -0.936 121.854 122.820 -0.049 0.000 2.313 191 A HA 0.816 5.136 4.320 -0.000 0.000 0.323 191 A C 0.291 177.824 177.584 -0.085 0.000 1.133 191 A CA -0.208 51.811 52.037 -0.029 0.000 0.847 191 A CB 1.725 20.744 19.000 0.033 0.000 1.308 191 A HN 1.426 nan 8.150 nan 0.000 0.475 192 c N 2.121 120.694 118.600 -0.046 0.000 2.206 192 c HA 0.662 5.232 4.570 -0.000 0.000 0.324 192 c C -0.610 173.453 174.090 -0.046 0.000 1.120 192 c CA -0.482 55.808 56.329 -0.065 0.000 1.546 192 c CB -2.735 39.757 42.510 -0.030 0.000 2.023 192 c HN 0.462 nan 8.230 nan 0.000 0.448 193 I N 5.003 125.498 120.570 -0.126 0.000 2.433 193 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 193 I C 0.322 176.418 176.117 -0.035 0.000 1.001 193 I CA -0.348 60.901 61.300 -0.085 0.000 1.119 193 I CB 1.621 39.469 38.000 -0.253 0.000 1.289 193 I HN 0.585 nan 8.210 nan 0.000 0.438 194 A N 6.492 129.354 122.820 0.069 0.000 2.271 194 A HA 0.650 4.970 4.320 -0.000 0.000 0.317 194 A C -0.882 176.803 177.584 0.168 0.000 1.245 194 A CA -0.461 51.640 52.037 0.106 0.000 0.857 194 A CB 0.910 19.954 19.000 0.073 0.000 1.175 194 A HN 0.630 nan 8.150 nan 0.000 0.512 195 L N 4.707 126.050 121.223 0.199 0.000 2.288 195 L HA 0.382 4.722 4.340 -0.000 0.000 0.283 195 L C 0.484 177.429 176.870 0.125 0.000 1.072 195 L CA 0.300 55.217 54.840 0.129 0.000 0.862 195 L CB 0.914 42.935 42.059 -0.063 0.000 1.245 195 L HN 0.451 nan 8.230 nan 0.000 0.432 196 V N 2.241 122.229 119.914 0.125 0.000 2.725 196 V HA 0.190 4.310 4.120 -0.000 0.000 0.247 196 V C 0.903 177.037 176.094 0.066 0.000 1.058 196 V CA 0.976 63.318 62.300 0.071 0.000 1.080 196 V CB 0.045 31.903 31.823 0.058 0.000 0.713 196 V HN 0.772 nan 8.190 nan 0.000 0.465 197 S N -0.800 114.965 115.700 0.109 0.000 2.543 197 S HA 0.645 5.115 4.470 -0.000 0.000 0.271 197 S C -1.436 173.267 174.600 0.171 0.000 1.148 197 S CA -0.426 57.846 58.200 0.119 0.000 0.914 197 S CB 2.011 65.272 63.200 0.102 0.000 1.096 197 S HN -0.069 nan 8.310 nan 0.000 0.471 198 V N 5.079 125.120 119.914 0.211 0.000 2.482 198 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 198 V C -0.700 175.570 176.094 0.293 0.000 1.026 198 V CA -0.693 61.780 62.300 0.289 0.000 0.856 198 V CB 1.665 33.734 31.823 0.409 0.000 1.001 198 V HN 0.820 nan 8.190 nan 0.000 0.424 199 K N 3.549 124.130 120.400 0.301 0.000 2.345 199 K HA 0.826 5.146 4.320 -0.000 0.000 0.255 199 K C -1.333 175.518 176.600 0.420 0.000 0.934 199 K CA -0.742 55.742 56.287 0.328 0.000 0.801 199 K CB 2.787 35.450 32.500 0.271 0.000 1.137 199 K HN 0.427 nan 8.250 nan 0.000 0.424 200 V N 4.013 124.156 119.914 0.381 0.000 2.487 200 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 200 V C -1.126 175.201 176.094 0.388 0.000 1.028 200 V CA -0.800 61.686 62.300 0.310 0.000 0.860 200 V CB 0.598 32.572 31.823 0.251 0.000 0.991 200 V HN 0.813 nan 8.190 nan 0.000 0.427 201 Y N 3.738 124.174 120.300 0.226 0.000 2.656 201 Y HA 0.845 5.395 4.550 -0.000 0.000 0.334 201 Y C -1.147 174.946 175.900 0.321 0.000 1.179 201 Y CA -1.690 56.525 58.100 0.192 0.000 1.050 201 Y CB 1.393 39.900 38.460 0.078 0.000 1.308 201 Y HN 0.672 nan 8.280 nan 0.000 0.456 202 Y N -0.752 119.713 120.300 0.276 0.000 2.705 202 Y HA 0.890 5.440 4.550 -0.000 0.000 0.332 202 Y C -1.732 174.311 175.900 0.238 0.000 1.157 202 Y CA -1.928 56.311 58.100 0.232 0.000 1.091 202 Y CB 1.926 40.450 38.460 0.107 0.000 1.301 202 Y HN 0.613 nan 8.280 nan 0.000 0.488 203 K N 1.379 121.976 120.400 0.329 0.000 2.427 203 K HA 0.422 4.742 4.320 -0.000 0.000 0.252 203 K C -1.128 175.619 176.600 0.245 0.000 0.931 203 K CA -0.937 55.446 56.287 0.160 0.000 0.793 203 K CB 2.507 35.093 32.500 0.143 0.000 1.211 203 K HN 0.584 nan 8.250 nan 0.000 0.426 204 K N 0.000 120.490 120.400 0.151 0.000 2.780 204 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 204 K CA 0.000 56.385 56.287 0.163 0.000 0.838 204 K CB 0.000 32.571 32.500 0.119 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543