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 1hgg_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.874 174.900 -0.043 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 L N 0.088 121.250 121.223 -0.102 0.000 2.191 2 L HA -0.188 nan 4.340 nan 0.000 0.212 2 L C 1.336 177.895 176.870 -0.519 0.000 1.103 2 L CA 2.410 57.031 54.840 -0.366 0.000 0.769 2 L CB 0.429 42.129 42.059 -0.598 0.000 0.908 2 L HN -0.044 8.460 8.230 -0.029 -0.292 0.438 3 F N -3.353 116.594 119.950 -0.006 0.000 2.714 3 F HA 0.075 nan 4.527 nan 0.000 0.294 3 F C 0.832 176.643 175.800 0.017 0.000 1.120 3 F CA 0.286 58.294 58.000 0.013 0.000 1.398 3 F CB 0.645 39.653 39.000 0.012 0.000 1.120 3 F HN -0.291 8.363 8.300 0.205 -0.231 0.589 4 G N -2.772 106.081 108.800 0.089 0.000 2.147 4 G HA2 -0.462 nan 3.960 nan 0.000 0.244 4 G HA3 -0.462 nan 3.960 nan 0.000 0.244 4 G C -0.825 174.003 174.900 -0.120 0.000 1.005 4 G CA 0.148 45.262 45.100 0.024 0.000 0.713 4 G HN -0.059 8.588 8.290 0.083 -0.308 0.515 5 A N 1.183 123.816 122.820 -0.312 0.000 1.864 5 A HA 0.245 nan 4.320 nan 0.000 0.213 5 A C -0.146 177.050 177.584 -0.648 0.000 1.266 5 A CA 0.951 52.373 52.037 -1.025 0.000 0.612 5 A CB 0.947 19.474 19.000 -0.788 0.000 0.940 5 A HN -0.082 8.252 8.150 -0.110 -0.249 0.463 6 I N -0.392 119.971 120.570 -0.345 0.000 2.683 6 I HA -0.408 nan 4.170 nan 0.000 0.286 6 I C -0.213 175.787 176.117 -0.193 0.000 1.175 6 I CA 1.694 62.848 61.300 -0.242 0.000 1.429 6 I CB 0.030 37.943 38.000 -0.145 0.000 1.371 6 I HN -0.471 7.873 8.210 -0.249 -0.283 0.569 7 A N 4.621 127.331 122.820 -0.183 0.000 2.783 7 A HA -0.324 nan 4.320 nan 0.000 0.292 7 A C -1.214 176.299 177.584 -0.119 0.000 1.495 7 A CA 0.924 52.882 52.037 -0.131 0.000 0.787 7 A CB -1.357 17.582 19.000 -0.102 0.000 1.017 7 A HN 0.659 8.687 8.150 -0.203 0.000 0.516 8 G N -2.337 106.366 108.800 -0.163 0.000 3.420 8 G HA2 0.214 nan 3.960 nan 0.000 0.183 8 G HA3 0.214 nan 3.960 nan 0.000 0.183 8 G C -0.467 174.377 174.900 -0.092 0.000 1.315 8 G CA -0.201 44.828 45.100 -0.118 0.000 0.958 8 G HN -0.397 7.758 8.290 -0.221 0.002 0.745 9 F N -0.319 119.564 119.950 -0.111 0.000 2.502 9 F HA 0.077 nan 4.527 nan 0.000 0.298 9 F C -0.020 175.693 175.800 -0.145 0.000 1.111 9 F CA 0.638 58.555 58.000 -0.138 0.000 1.445 9 F CB 0.566 39.444 39.000 -0.203 0.000 1.081 9 F HN 0.047 8.106 8.300 -0.232 0.102 0.558 10 I N 1.062 121.450 120.570 -0.305 0.000 2.297 10 I HA -0.062 nan 4.170 nan 0.000 0.291 10 I C 0.340 176.363 176.117 -0.158 0.000 1.033 10 I CA -0.415 60.757 61.300 -0.214 0.000 1.253 10 I CB 0.212 37.974 38.000 -0.398 0.000 1.396 10 I HN -0.289 7.543 8.210 -0.557 0.044 0.476 11 E N 8.163 128.324 120.200 -0.066 0.000 2.118 11 E HA -0.332 nan 4.350 nan 0.000 0.195 11 E C -0.909 175.650 176.600 -0.070 0.000 0.992 11 E CA 2.530 58.901 56.400 -0.049 0.000 0.804 11 E CB 0.224 29.921 29.700 -0.005 0.000 0.741 11 E HN 0.766 9.113 8.360 -0.021 0.000 0.458 12 N N -4.578 114.068 118.700 -0.089 0.000 3.185 12 N HA -0.035 nan 4.740 nan 0.000 0.238 12 N C -1.344 174.061 175.510 -0.176 0.000 1.451 12 N CA -0.524 52.466 53.050 -0.101 0.000 0.888 12 N CB 0.985 39.452 38.487 -0.034 0.000 1.413 12 N HN -0.513 7.813 8.380 -0.090 0.000 0.511 13 G N -2.282 106.412 108.800 -0.178 0.000 2.547 13 G HA2 0.154 nan 3.960 nan 0.000 0.291 13 G HA3 0.154 nan 3.960 nan 0.000 0.291 13 G C -1.020 173.837 174.900 -0.072 0.000 1.211 13 G CA -0.888 44.050 45.100 -0.270 0.000 0.950 13 G HN -0.036 8.175 8.290 -0.132 0.000 0.504 14 W N -0.890 120.369 121.300 -0.070 0.000 2.336 14 W HA 0.266 nan 4.660 nan 0.000 0.315 14 W C 0.889 177.372 176.519 -0.060 0.000 1.016 14 W CA -2.810 54.504 57.345 -0.053 0.000 1.318 14 W CB -0.542 28.896 29.460 -0.036 0.000 1.247 14 W HN 0.056 8.136 8.180 -0.167 0.000 0.414 15 E N 5.874 126.163 120.200 0.148 0.000 2.268 15 E HA -0.245 nan 4.350 nan 0.000 0.195 15 E C 1.226 177.867 176.600 0.068 0.000 0.995 15 E CA 2.083 58.520 56.400 0.061 0.000 0.836 15 E CB -0.229 29.487 29.700 0.026 0.000 0.763 15 E HN 0.565 9.013 8.360 0.148 0.000 0.491 16 G N -1.213 107.640 108.800 0.088 0.000 2.448 16 G HA2 -0.192 nan 3.960 nan 0.000 0.219 16 G HA3 -0.192 nan 3.960 nan 0.000 0.219 16 G C -0.976 173.969 174.900 0.075 0.000 1.127 16 G CA -0.377 44.749 45.100 0.044 0.000 0.766 16 G HN -0.010 8.327 8.290 0.109 0.017 0.552 17 M N 1.594 121.291 119.600 0.161 0.000 2.156 17 M HA -0.065 nan 4.480 nan 0.000 0.345 17 M C -0.599 175.766 176.300 0.110 0.000 1.398 17 M CA 0.604 56.009 55.300 0.174 0.000 1.148 17 M CB 0.434 33.226 32.600 0.321 0.000 1.663 17 M HN -0.596 7.653 8.290 0.201 0.162 0.464 18 I N 0.971 121.593 120.570 0.088 0.000 4.154 18 I HA 0.265 nan 4.170 nan 0.000 0.334 18 I C -0.043 176.125 176.117 0.085 0.000 1.371 18 I CA 0.024 61.366 61.300 0.070 0.000 1.110 18 I CB 0.523 38.551 38.000 0.046 0.000 1.085 18 I HN 0.310 8.571 8.210 0.085 0.000 0.398 19 D N -1.151 119.309 120.400 0.101 0.000 2.363 19 D HA 0.236 nan 4.640 nan 0.000 0.214 19 D C 0.041 176.414 176.300 0.121 0.000 1.093 19 D CA -0.269 53.791 54.000 0.099 0.000 0.837 19 D CB 1.347 42.200 40.800 0.090 0.000 0.948 19 D HN 0.068 8.504 8.370 0.111 0.000 0.507 20 G N -3.069 105.827 108.800 0.160 0.000 2.342 20 G HA2 -0.083 nan 3.960 nan 0.000 0.297 20 G HA3 -0.083 nan 3.960 nan 0.000 0.297 20 G C -2.301 172.774 174.900 0.292 0.000 1.313 20 G CA -0.255 44.959 45.100 0.191 0.000 0.830 20 G HN -0.463 7.873 8.290 0.160 0.051 0.506 21 W N -0.710 120.528 121.300 -0.103 0.000 2.762 21 W HA 0.204 nan 4.660 nan 0.000 0.265 21 W C -0.269 175.931 176.519 -0.531 0.000 1.263 21 W CA -1.016 56.116 57.345 -0.355 0.000 1.411 21 W CB 1.637 30.765 29.460 -0.554 0.000 1.065 21 W HN 0.058 8.373 8.180 0.225 0.000 0.609 22 Y N -6.022 114.361 120.300 0.138 0.000 2.570 22 Y HA 0.267 nan 4.550 nan 0.000 0.345 22 Y C -1.200 174.676 175.900 -0.041 0.000 1.014 22 Y CA -1.076 57.007 58.100 -0.029 0.000 1.063 22 Y CB 3.051 41.475 38.460 -0.060 0.000 1.272 22 Y HN -0.775 7.658 8.280 0.254 0.000 0.477 23 G N -1.492 107.312 108.800 0.007 0.000 2.342 23 G HA2 0.382 nan 3.960 nan 0.000 0.297 23 G HA3 0.382 nan 3.960 nan 0.000 0.297 23 G C -2.238 172.645 174.900 -0.029 0.000 1.313 23 G CA 0.559 45.672 45.100 0.020 0.000 0.830 23 G HN -0.034 8.203 8.290 -0.088 0.000 0.506 24 F N -0.867 119.303 119.950 0.367 0.000 2.508 24 F HA 0.318 nan 4.527 nan 0.000 0.325 24 F C -0.987 174.967 175.800 0.257 0.000 1.090 24 F CA -1.341 56.870 58.000 0.351 0.000 0.945 24 F CB 3.463 42.603 39.000 0.233 0.000 1.156 24 F HN 0.547 9.188 8.300 0.569 0.000 0.463 25 R N 2.689 123.397 120.500 0.347 0.000 2.534 25 R HA 0.785 nan 4.340 nan 0.000 0.301 25 R C -0.924 175.423 176.300 0.079 0.000 0.961 25 R CA -1.294 54.792 56.100 -0.023 0.000 0.871 25 R CB 3.143 33.225 30.300 -0.364 0.000 1.170 25 R HN 0.356 8.920 8.270 0.490 0.000 0.446 26 H N 0.375 119.464 119.070 0.031 0.000 2.812 26 H HA 0.428 nan 4.556 nan 0.000 0.355 26 H C -2.067 173.251 175.328 -0.017 0.000 1.207 26 H CA -3.080 52.979 56.048 0.019 0.000 1.217 26 H CB 3.347 33.109 29.762 -0.000 0.000 1.874 26 H HN 0.642 8.525 8.280 -0.490 0.103 0.581 27 Q N 0.089 120.011 119.800 0.203 0.000 2.309 27 Q HA 0.274 nan 4.340 nan 0.000 0.254 27 Q C -2.058 174.014 176.000 0.120 0.000 0.938 27 Q CA -0.955 54.925 55.803 0.128 0.000 0.789 27 Q CB 1.560 30.313 28.738 0.026 0.000 1.313 27 Q HN 0.191 8.577 8.270 0.194 0.000 0.438 28 N N 2.605 121.389 118.700 0.140 0.000 3.343 28 N HA 0.411 nan 4.740 nan 0.000 0.330 28 N C 1.180 176.706 175.510 0.027 0.000 1.560 28 N CA -0.785 52.285 53.050 0.034 0.000 0.752 28 N CB 2.451 40.910 38.487 -0.047 0.000 1.863 28 N HN 0.825 9.213 8.380 0.196 0.109 0.636 29 S N 1.517 117.220 115.700 0.005 0.000 2.365 29 S HA -0.275 nan 4.470 nan 0.000 0.225 29 S C 0.656 175.268 174.600 0.020 0.000 1.039 29 S CA 3.745 61.952 58.200 0.011 0.000 1.033 29 S CB -0.251 62.955 63.200 0.009 0.000 0.887 29 S HN 0.533 8.835 8.310 -0.013 0.000 0.447 30 E N -0.940 119.276 120.200 0.026 0.000 2.445 30 E HA 0.076 nan 4.350 nan 0.000 0.189 30 E C -0.667 175.964 176.600 0.051 0.000 1.069 30 E CA -0.236 56.185 56.400 0.035 0.000 0.871 30 E CB -0.437 29.284 29.700 0.034 0.000 0.991 30 E HN -0.089 8.369 8.360 0.017 -0.088 0.481 31 G N -0.559 108.277 108.800 0.060 0.000 2.358 31 G HA2 -0.234 nan 3.960 nan 0.000 0.198 31 G HA3 -0.234 nan 3.960 nan 0.000 0.198 31 G C -2.218 172.720 174.900 0.063 0.000 1.220 31 G CA -0.576 44.551 45.100 0.046 0.000 1.187 31 G HN -0.203 7.986 8.290 0.061 0.138 0.544 32 T N 2.780 117.319 114.554 -0.025 0.000 2.893 32 T HA 0.758 nan 4.350 nan 0.000 0.291 32 T C -0.775 173.717 174.700 -0.346 0.000 1.028 32 T CA -1.014 60.981 62.100 -0.175 0.000 0.995 32 T CB 2.656 71.437 68.868 -0.144 0.000 1.051 32 T HN 0.062 8.285 8.240 -0.028 0.000 0.470 33 G N 0.543 108.878 108.800 -0.776 0.000 2.673 33 G HA2 0.248 nan 3.960 nan 0.000 0.292 33 G HA3 0.248 nan 3.960 nan 0.000 0.292 33 G C -3.613 171.007 174.900 -0.467 0.000 1.450 33 G CA 0.481 45.240 45.100 -0.569 0.000 0.837 33 G HN -0.054 7.639 8.290 -0.995 0.000 0.505 34 Q N -0.436 119.252 119.800 -0.187 0.000 2.433 34 Q HA 0.877 nan 4.340 nan 0.000 0.279 34 Q C -2.169 173.874 176.000 0.072 0.000 1.105 34 Q CA -2.108 53.649 55.803 -0.077 0.000 0.815 34 Q CB 3.570 32.224 28.738 -0.139 0.000 1.403 34 Q HN 0.305 8.502 8.270 -0.121 0.000 0.435 35 A N 1.229 124.162 122.820 0.189 0.000 2.530 35 A HA 0.257 nan 4.320 nan 0.000 0.297 35 A C -2.394 175.373 177.584 0.304 0.000 1.059 35 A CA 0.311 52.482 52.037 0.223 0.000 0.782 35 A CB 3.484 22.622 19.000 0.229 0.000 1.301 35 A HN 0.580 8.878 8.150 0.248 0.000 0.394 36 A N 2.656 125.618 122.820 0.236 0.000 2.407 36 A HA 0.201 nan 4.320 nan 0.000 0.248 36 A C -1.339 176.398 177.584 0.255 0.000 1.082 36 A CA -0.603 51.575 52.037 0.235 0.000 0.785 36 A CB 0.476 19.583 19.000 0.178 0.000 1.020 36 A HN 0.080 8.615 8.150 0.184 -0.274 0.489 37 D N 1.143 121.688 120.400 0.241 0.000 2.313 37 D HA 0.147 nan 4.640 nan 0.000 0.239 37 D C 0.454 176.851 176.300 0.162 0.000 1.142 37 D CA -0.362 53.786 54.000 0.246 0.000 0.847 37 D CB 1.119 42.033 40.800 0.191 0.000 1.082 37 D HN 0.412 8.783 8.370 0.205 0.121 0.480 38 L N 4.955 126.253 121.223 0.124 0.000 2.446 38 L HA -0.030 nan 4.340 nan 0.000 0.219 38 L C 1.552 178.441 176.870 0.033 0.000 1.116 38 L CA 2.008 56.888 54.840 0.066 0.000 0.844 38 L CB 0.057 42.146 42.059 0.050 0.000 0.970 38 L HN 0.556 8.869 8.230 0.137 0.000 0.457 39 K N 0.164 120.590 120.400 0.043 0.000 2.031 39 K HA -0.308 nan 4.320 nan 0.000 0.205 39 K C 2.171 178.761 176.600 -0.017 0.000 1.049 39 K CA 3.644 59.937 56.287 0.010 0.000 0.939 39 K CB -0.068 32.442 32.500 0.017 0.000 0.717 39 K HN -0.272 8.100 8.250 0.075 -0.078 0.438 40 S N -1.312 114.379 115.700 -0.014 0.000 2.387 40 S HA -0.189 nan 4.470 nan 0.000 0.226 40 S C 2.027 176.652 174.600 0.041 0.000 1.026 40 S CA 3.893 62.042 58.200 -0.084 0.000 0.972 40 S CB -0.104 62.943 63.200 -0.254 0.000 0.814 40 S HN 0.158 8.846 8.310 0.019 -0.366 0.477 41 T N 5.851 120.486 114.554 0.134 0.000 2.665 41 T HA -0.340 nan 4.350 nan 0.000 0.268 41 T C 2.117 176.650 174.700 -0.278 0.000 1.035 41 T CA 4.861 66.938 62.100 -0.038 0.000 1.151 41 T CB -0.754 68.065 68.868 -0.083 0.000 0.862 41 T HN -0.559 7.776 8.240 0.157 0.000 0.438 42 Q N 1.249 120.950 119.800 -0.165 0.000 2.079 42 Q HA -0.292 nan 4.340 nan 0.000 0.200 42 Q C 1.662 177.570 176.000 -0.154 0.000 0.974 42 Q CA 2.579 58.280 55.803 -0.170 0.000 0.840 42 Q CB -0.753 27.928 28.738 -0.094 0.000 0.898 42 Q HN -0.068 8.147 8.270 -0.090 0.000 0.430 43 A N -0.763 121.993 122.820 -0.106 0.000 1.883 43 A HA -0.361 nan 4.320 nan 0.000 0.217 43 A C 1.965 179.496 177.584 -0.089 0.000 1.186 43 A CA 3.060 55.046 52.037 -0.085 0.000 0.624 43 A CB -1.004 17.949 19.000 -0.079 0.000 0.822 43 A HN -0.074 8.024 8.150 -0.086 0.000 0.444 44 A N -1.763 121.005 122.820 -0.087 0.000 1.902 44 A HA -0.302 nan 4.320 nan 0.000 0.217 44 A C 2.008 179.470 177.584 -0.202 0.000 1.181 44 A CA 2.980 54.989 52.037 -0.047 0.000 0.623 44 A CB -0.685 18.410 19.000 0.160 0.000 0.818 44 A HN -0.058 8.056 8.150 -0.061 0.000 0.443 45 I N -1.464 118.834 120.570 -0.454 0.000 2.252 45 I HA -0.619 nan 4.170 nan 0.000 0.245 45 I C 1.697 177.723 176.117 -0.152 0.000 1.102 45 I CA 4.365 65.430 61.300 -0.393 0.000 1.385 45 I CB -0.276 37.427 38.000 -0.496 0.000 1.064 45 I HN -0.009 7.825 8.210 -0.503 0.074 0.414 46 D N -0.233 120.093 120.400 -0.123 0.000 2.123 46 D HA -0.345 nan 4.640 nan 0.000 0.196 46 D C 2.849 179.135 176.300 -0.024 0.000 0.992 46 D CA 3.901 57.865 54.000 -0.060 0.000 0.833 46 D CB -0.649 40.118 40.800 -0.054 0.000 0.954 46 D HN 0.215 8.492 8.370 -0.155 0.000 0.455 47 Q N -0.210 119.579 119.800 -0.018 0.000 2.020 47 Q HA -0.294 nan 4.340 nan 0.000 0.202 47 Q C 2.703 178.728 176.000 0.042 0.000 0.982 47 Q CA 3.186 59.001 55.803 0.020 0.000 0.838 47 Q CB 0.195 28.946 28.738 0.023 0.000 0.899 47 Q HN -0.661 7.585 8.270 -0.040 0.000 0.423 48 I N -0.081 120.517 120.570 0.046 0.000 2.264 48 I HA -0.595 nan 4.170 nan 0.000 0.248 48 I C 1.939 178.092 176.117 0.060 0.000 1.111 48 I CA 3.913 65.259 61.300 0.077 0.000 1.382 48 I CB -0.410 37.671 38.000 0.135 0.000 1.060 48 I HN -0.214 8.014 8.210 0.029 0.000 0.418 49 N N -0.337 118.384 118.700 0.035 0.000 2.270 49 N HA -0.232 nan 4.740 nan 0.000 0.181 49 N C 2.444 177.972 175.510 0.029 0.000 1.016 49 N CA 3.462 56.529 53.050 0.028 0.000 0.870 49 N CB -0.285 38.208 38.487 0.010 0.000 0.979 49 N HN 0.247 8.631 8.380 0.015 0.006 0.431 50 G N 0.533 109.351 108.800 0.029 0.000 2.404 50 G HA2 -0.315 nan 3.960 nan 0.000 0.215 50 G HA3 -0.315 nan 3.960 nan 0.000 0.215 50 G C 0.456 175.380 174.900 0.041 0.000 1.174 50 G CA 1.778 46.897 45.100 0.031 0.000 0.780 50 G HN 0.124 8.334 8.290 0.027 0.096 0.537 51 K N 2.426 122.861 120.400 0.057 0.000 2.044 51 K HA -0.338 nan 4.320 nan 0.000 0.210 51 K C 1.953 178.585 176.600 0.053 0.000 1.049 51 K CA 2.971 59.299 56.287 0.068 0.000 0.927 51 K CB 0.036 32.596 32.500 0.100 0.000 0.713 51 K HN -0.249 8.038 8.250 0.062 0.000 0.443 52 L N -1.381 119.872 121.223 0.049 0.000 2.046 52 L HA -0.332 nan 4.340 nan 0.000 0.208 52 L C 1.824 178.711 176.870 0.030 0.000 1.077 52 L CA 2.769 57.632 54.840 0.040 0.000 0.747 52 L CB -0.298 41.785 42.059 0.040 0.000 0.896 52 L HN -0.017 8.161 8.230 0.052 0.083 0.432 53 N N -1.803 116.913 118.700 0.027 0.000 2.270 53 N HA -0.265 nan 4.740 nan 0.000 0.181 53 N C 3.003 178.525 175.510 0.020 0.000 1.016 53 N CA 2.718 55.780 53.050 0.020 0.000 0.870 53 N CB -0.466 38.032 38.487 0.017 0.000 0.979 53 N HN -0.026 8.371 8.380 0.029 0.000 0.431 54 R N 1.596 122.111 120.500 0.025 0.000 2.096 54 R HA -0.172 nan 4.340 nan 0.000 0.235 54 R C 2.677 178.992 176.300 0.025 0.000 1.127 54 R CA 2.686 58.801 56.100 0.025 0.000 0.968 54 R CB -0.134 30.183 30.300 0.028 0.000 0.861 54 R HN -0.364 7.923 8.270 0.029 0.000 0.440 55 V N -0.264 119.666 119.914 0.027 0.000 2.809 55 V HA -0.207 nan 4.120 nan 0.000 0.256 55 V C 1.081 177.184 176.094 0.014 0.000 1.080 55 V CA 2.963 65.278 62.300 0.025 0.000 1.102 55 V CB -0.199 31.641 31.823 0.029 0.000 0.705 55 V HN -0.600 7.602 8.190 0.029 0.006 0.475 56 I N -3.275 117.301 120.570 0.011 0.000 3.883 56 I HA 0.099 nan 4.170 nan 0.000 0.326 56 I C -0.632 175.484 176.117 -0.002 0.000 1.283 56 I CA -0.395 60.906 61.300 0.001 0.000 1.161 56 I CB 0.503 38.505 38.000 0.003 0.000 1.012 56 I HN -0.662 7.400 8.210 0.015 0.157 0.421 57 E N 1.483 121.685 120.200 0.004 0.000 2.493 57 E HA -0.193 nan 4.350 nan 0.000 0.255 57 E C -0.125 176.472 176.600 -0.005 0.000 0.999 57 E CA 0.426 56.829 56.400 0.004 0.000 0.934 57 E CB 0.416 30.123 29.700 0.012 0.000 0.940 57 E HN -0.854 7.330 8.360 0.009 0.182 0.473 58 K N 5.423 125.817 120.400 -0.009 0.000 3.739 58 K HA -0.342 nan 4.320 nan 0.000 0.450 58 K C -0.954 175.622 176.600 -0.040 0.000 1.060 58 K CA 0.607 56.883 56.287 -0.019 0.000 0.888 58 K CB -0.059 32.434 32.500 -0.010 0.000 1.828 58 K HN 0.238 8.485 8.250 -0.005 0.000 0.288 59 T N 1.675 116.196 114.554 -0.055 0.000 2.888 59 T HA 0.014 nan 4.350 nan 0.000 0.301 59 T C -0.271 174.376 174.700 -0.089 0.000 1.001 59 T CA -0.577 61.469 62.100 -0.089 0.000 1.147 59 T CB 0.507 69.320 68.868 -0.092 0.000 0.931 59 T HN 0.121 8.334 8.240 -0.046 0.000 0.541 60 N N 2.819 121.454 118.700 -0.110 0.000 2.530 60 N HA -0.049 nan 4.740 nan 0.000 0.277 60 N C -0.714 174.707 175.510 -0.149 0.000 1.168 60 N CA -0.604 52.386 53.050 -0.099 0.000 0.979 60 N CB 0.932 39.370 38.487 -0.083 0.000 1.141 60 N HN 0.068 8.364 8.380 -0.141 0.000 0.459 61 E N -0.240 119.859 120.200 -0.169 0.000 2.214 61 E HA 0.081 nan 4.350 nan 0.000 0.274 61 E C -1.038 175.277 176.600 -0.475 0.000 0.977 61 E CA -0.427 55.778 56.400 -0.325 0.000 0.827 61 E CB 1.037 30.541 29.700 -0.328 0.000 1.130 61 E HN 0.019 8.308 8.360 -0.119 0.000 0.394 62 K N 1.577 121.598 120.400 -0.632 0.000 2.427 62 K HA 0.319 nan 4.320 nan 0.000 0.252 62 K C -1.557 174.610 176.600 -0.722 0.000 0.931 62 K CA -0.526 55.447 56.287 -0.523 0.000 0.793 62 K CB 1.343 33.693 32.500 -0.250 0.000 1.211 62 K HN 0.269 8.148 8.250 -0.618 0.000 0.426 63 F N 0.905 120.869 119.950 0.024 0.000 2.646 63 F HA 0.225 nan 4.527 nan 0.000 0.162 63 F C 0.392 176.242 175.800 0.084 0.000 1.332 63 F CA -0.455 57.574 58.000 0.047 0.000 1.050 63 F CB -0.009 39.021 39.000 0.049 0.000 1.822 63 F HN 0.103 8.372 8.300 -0.051 0.000 0.490 64 H N 0.661 119.860 119.070 0.216 0.000 3.004 64 H HA 0.039 nan 4.556 nan 0.000 0.316 64 H C -1.091 174.280 175.328 0.070 0.000 1.014 64 H CA 1.752 57.864 56.048 0.107 0.000 1.454 64 H CB 0.350 30.164 29.762 0.087 0.000 1.472 64 H HN 0.033 8.595 8.280 0.471 0.000 0.571 65 Q N 6.864 126.486 119.800 -0.297 0.000 3.155 65 Q HA 0.147 nan 4.340 nan 0.000 0.274 65 Q C -1.480 174.373 176.000 -0.244 0.000 1.049 65 Q CA -1.081 54.610 55.803 -0.186 0.000 0.634 65 Q CB 1.384 30.061 28.738 -0.102 0.000 3.817 65 Q HN 0.428 8.402 8.270 -0.493 0.000 0.313 66 I N -2.473 118.018 120.570 -0.130 0.000 2.947 66 I HA 0.227 nan 4.170 nan 0.000 0.314 66 I C -0.873 175.192 176.117 -0.087 0.000 1.028 66 I CA -2.159 59.091 61.300 -0.084 0.000 1.077 66 I CB 1.497 39.501 38.000 0.007 0.000 1.274 66 I HN -0.038 8.116 8.210 -0.093 0.000 0.485 67 E N 1.749 121.922 120.200 -0.045 0.000 2.373 67 E HA 0.002 nan 4.350 nan 0.000 0.267 67 E C -0.262 176.196 176.600 -0.237 0.000 1.032 67 E CA 0.359 56.674 56.400 -0.142 0.000 0.889 67 E CB 0.638 30.268 29.700 -0.115 0.000 0.984 67 E HN 0.358 8.730 8.360 0.020 0.000 0.425 68 K N 0.611 120.787 120.400 -0.373 0.000 2.536 68 K HA 0.248 nan 4.320 nan 0.000 0.203 68 K C -0.956 175.360 176.600 -0.473 0.000 1.063 68 K CA -0.193 55.905 56.287 -0.315 0.000 1.063 68 K CB 0.607 33.027 32.500 -0.134 0.000 0.843 68 K HN 0.260 8.302 8.250 -0.346 0.000 0.521 69 E N -0.668 119.015 120.200 -0.862 0.000 2.352 69 E HA 0.130 nan 4.350 nan 0.000 0.280 69 E C -1.629 174.421 176.600 -0.917 0.000 0.930 69 E CA -0.169 55.859 56.400 -0.619 0.000 0.765 69 E CB 2.977 32.509 29.700 -0.281 0.000 1.219 69 E HN -0.425 7.272 8.360 -1.106 0.000 0.434 70 F N 0.357 120.313 119.950 0.010 0.000 2.591 70 F HA 0.362 nan 4.527 nan 0.000 0.309 70 F C 0.337 176.143 175.800 0.010 0.000 1.098 70 F CA -0.218 57.788 58.000 0.010 0.000 0.937 70 F CB 2.221 41.227 39.000 0.011 0.000 1.250 70 F HN 0.154 8.438 8.300 -0.027 0.000 0.447 71 S N 0.291 116.094 115.700 0.172 0.000 2.502 71 S HA -0.021 nan 4.470 nan 0.000 0.215 71 S C -0.076 174.580 174.600 0.093 0.000 1.009 71 S CA 0.412 58.675 58.200 0.105 0.000 0.908 71 S CB 0.505 63.744 63.200 0.065 0.000 0.801 71 S HN 0.419 8.824 8.310 0.159 0.000 0.505 72 E N 1.609 121.869 120.200 0.101 0.000 2.259 72 E HA 0.120 nan 4.350 nan 0.000 0.257 72 E C -1.566 175.057 176.600 0.037 0.000 0.998 72 E CA -1.295 55.139 56.400 0.058 0.000 0.866 72 E CB 1.605 31.332 29.700 0.046 0.000 1.220 72 E HN -0.590 7.856 8.360 0.143 0.000 0.415 73 V N 0.572 120.491 119.914 0.008 0.000 2.347 73 V HA 0.103 nan 4.120 nan 0.000 0.280 73 V C -0.795 175.275 176.094 -0.041 0.000 1.021 73 V CA -0.054 62.234 62.300 -0.020 0.000 0.847 73 V CB 0.573 32.388 31.823 -0.012 0.000 0.990 73 V HN 0.284 8.480 8.190 0.010 0.000 0.444 74 E N 5.167 125.318 120.200 -0.082 0.000 2.434 74 E HA 0.068 nan 4.350 nan 0.000 0.207 74 E C 0.116 176.668 176.600 -0.080 0.000 0.929 74 E CA -0.458 55.895 56.400 -0.079 0.000 1.001 74 E CB 0.980 30.617 29.700 -0.105 0.000 1.016 74 E HN 0.621 8.907 8.360 -0.122 0.000 0.502 75 G N -0.346 108.398 108.800 -0.094 0.000 2.503 75 G HA2 -0.419 nan 3.960 nan 0.000 0.235 75 G HA3 -0.419 nan 3.960 nan 0.000 0.235 75 G C -0.191 174.655 174.900 -0.090 0.000 1.179 75 G CA -0.397 44.656 45.100 -0.078 0.000 0.944 75 G HN -0.469 7.755 8.290 -0.111 0.000 0.580 76 R N 2.622 123.080 120.500 -0.070 0.000 2.115 76 R HA -0.354 nan 4.340 nan 0.000 0.239 76 R C 1.710 177.968 176.300 -0.071 0.000 1.133 76 R CA 2.959 59.019 56.100 -0.066 0.000 0.935 76 R CB -0.135 30.136 30.300 -0.049 0.000 0.853 76 R HN 0.347 8.582 8.270 -0.058 0.000 0.433 77 I N -2.196 118.333 120.570 -0.069 0.000 2.315 77 I HA -0.321 nan 4.170 nan 0.000 0.248 77 I C 1.049 177.098 176.117 -0.114 0.000 1.117 77 I CA 2.446 63.708 61.300 -0.064 0.000 1.404 77 I CB 0.008 37.982 38.000 -0.044 0.000 1.071 77 I HN -0.106 8.066 8.210 -0.063 0.000 0.419 78 Q N -0.263 119.416 119.800 -0.202 0.000 2.230 78 Q HA -0.354 nan 4.340 nan 0.000 0.202 78 Q C 2.220 178.048 176.000 -0.286 0.000 0.963 78 Q CA 3.325 58.886 55.803 -0.403 0.000 0.866 78 Q CB -0.381 28.015 28.738 -0.571 0.000 0.931 78 Q HN -0.388 7.756 8.270 -0.174 0.021 0.452 79 D N 0.439 120.742 120.400 -0.161 0.000 2.178 79 D HA -0.245 nan 4.640 nan 0.000 0.202 79 D C 2.394 178.682 176.300 -0.019 0.000 0.974 79 D CA 3.442 57.390 54.000 -0.087 0.000 0.841 79 D CB -0.277 40.472 40.800 -0.085 0.000 0.953 79 D HN 0.129 8.399 8.370 -0.149 0.011 0.478 80 L N -0.024 121.190 121.223 -0.015 0.000 2.095 80 L HA -0.195 nan 4.340 nan 0.000 0.204 80 L C 1.123 178.055 176.870 0.103 0.000 1.080 80 L CA 2.923 57.799 54.840 0.060 0.000 0.759 80 L CB -0.006 42.072 42.059 0.031 0.000 0.914 80 L HN -0.556 7.541 8.230 -0.052 0.102 0.439 81 E N -0.575 119.660 120.200 0.060 0.000 2.085 81 E HA -0.478 nan 4.350 nan 0.000 0.194 81 E C 2.561 179.270 176.600 0.182 0.000 0.994 81 E CA 3.743 60.221 56.400 0.129 0.000 0.801 81 E CB -0.408 29.404 29.700 0.187 0.000 0.743 81 E HN -0.105 8.252 8.360 -0.005 0.000 0.453 82 K N -1.095 119.405 120.400 0.167 0.000 2.057 82 K HA -0.298 nan 4.320 nan 0.000 0.206 82 K C 2.278 178.987 176.600 0.181 0.000 1.050 82 K CA 3.214 59.621 56.287 0.200 0.000 0.935 82 K CB 0.002 32.600 32.500 0.163 0.000 0.715 82 K HN -0.373 7.918 8.250 0.068 0.000 0.439 83 Y N 0.692 121.015 120.300 0.038 0.000 2.224 83 Y HA -0.395 nan 4.550 nan 0.000 0.289 83 Y C 1.954 177.873 175.900 0.032 0.000 1.146 83 Y CA 3.479 61.595 58.100 0.027 0.000 1.182 83 Y CB 0.062 38.528 38.460 0.010 0.000 0.983 83 Y HN -0.437 7.995 8.280 0.253 0.000 0.524 84 V N -0.510 119.448 119.914 0.074 0.000 2.295 84 V HA -0.567 nan 4.120 nan 0.000 0.246 84 V C 2.032 178.105 176.094 -0.035 0.000 1.049 84 V CA 4.704 66.996 62.300 -0.012 0.000 1.024 84 V CB -0.927 30.928 31.823 0.054 0.000 0.648 84 V HN 0.340 8.631 8.190 0.168 0.000 0.447 85 E N -1.107 119.105 120.200 0.020 0.000 2.072 85 E HA -0.369 nan 4.350 nan 0.000 0.191 85 E C 1.677 178.275 176.600 -0.003 0.000 0.985 85 E CA 2.860 59.273 56.400 0.022 0.000 0.801 85 E CB -0.392 29.338 29.700 0.050 0.000 0.750 85 E HN -0.557 7.840 8.360 0.062 0.000 0.452 86 D N -2.022 118.366 120.400 -0.021 0.000 2.144 86 D HA -0.191 nan 4.640 nan 0.000 0.200 86 D C 1.988 178.227 176.300 -0.101 0.000 0.978 86 D CA 3.362 57.342 54.000 -0.033 0.000 0.833 86 D CB 0.296 41.095 40.800 -0.001 0.000 0.961 86 D HN -0.013 8.358 8.370 0.002 0.000 0.470 87 T N -2.378 112.033 114.554 -0.237 0.000 2.995 87 T HA -0.180 nan 4.350 nan 0.000 0.269 87 T C 2.033 176.658 174.700 -0.124 0.000 1.091 87 T CA 3.168 65.117 62.100 -0.251 0.000 1.128 87 T CB -0.509 68.096 68.868 -0.439 0.000 0.891 87 T HN 0.004 8.057 8.240 -0.313 0.000 0.492 88 K N 2.625 122.990 120.400 -0.058 0.000 2.031 88 K HA -0.243 nan 4.320 nan 0.000 0.205 88 K C 1.751 178.423 176.600 0.120 0.000 1.049 88 K CA 3.203 59.516 56.287 0.042 0.000 0.939 88 K CB -0.089 32.463 32.500 0.087 0.000 0.717 88 K HN -0.287 7.812 8.250 -0.071 0.108 0.438 89 I N 0.041 120.665 120.570 0.089 0.000 2.226 89 I HA -0.576 nan 4.170 nan 0.000 0.245 89 I C 2.063 178.244 176.117 0.107 0.000 1.100 89 I CA 4.152 65.522 61.300 0.117 0.000 1.374 89 I CB -0.192 37.847 38.000 0.065 0.000 1.057 89 I HN 0.310 8.547 8.210 0.045 0.000 0.413 90 D N 0.080 120.506 120.400 0.044 0.000 2.144 90 D HA -0.232 nan 4.640 nan 0.000 0.199 90 D C 2.667 178.991 176.300 0.040 0.000 0.984 90 D CA 3.699 57.722 54.000 0.038 0.000 0.834 90 D CB -0.464 40.333 40.800 -0.005 0.000 0.955 90 D HN -0.222 8.155 8.370 0.012 0.000 0.465 91 L N -0.278 120.931 121.223 -0.024 0.000 2.072 91 L HA -0.337 nan 4.340 nan 0.000 0.205 91 L C 1.955 178.750 176.870 -0.125 0.000 1.079 91 L CA 3.050 57.816 54.840 -0.124 0.000 0.752 91 L CB -0.171 41.737 42.059 -0.251 0.000 0.906 91 L HN -0.748 7.370 8.230 -0.030 0.093 0.436 92 W N -1.333 119.985 121.300 0.031 0.000 2.402 92 W HA -0.412 nan 4.660 nan 0.000 0.286 92 W C 2.105 178.650 176.519 0.044 0.000 1.221 92 W CA 3.808 61.173 57.345 0.034 0.000 1.257 92 W CB -0.080 29.384 29.460 0.007 0.000 1.120 92 W HN 0.319 8.586 8.180 0.146 0.000 0.551 93 S N -0.081 115.769 115.700 0.249 0.000 2.387 93 S HA -0.338 nan 4.470 nan 0.000 0.226 93 S C 1.404 176.081 174.600 0.129 0.000 1.026 93 S CA 4.100 62.398 58.200 0.164 0.000 0.972 93 S CB -0.500 62.770 63.200 0.117 0.000 0.814 93 S HN 0.173 8.512 8.310 0.216 0.101 0.477 94 Y N 3.264 123.576 120.300 0.019 0.000 2.145 94 Y HA -0.493 nan 4.550 nan 0.000 0.286 94 Y C 0.983 176.877 175.900 -0.010 0.000 1.145 94 Y CA 4.008 62.100 58.100 -0.013 0.000 1.148 94 Y CB 0.134 38.563 38.460 -0.052 0.000 0.981 94 Y HN -0.056 8.360 8.280 0.226 0.000 0.507 95 N N -0.887 117.899 118.700 0.145 0.000 2.104 95 N HA -0.473 nan 4.740 nan 0.000 0.190 95 N C 2.317 177.849 175.510 0.037 0.000 1.024 95 N CA 3.011 56.096 53.050 0.058 0.000 0.853 95 N CB -0.833 37.665 38.487 0.019 0.000 1.008 95 N HN -0.186 8.315 8.380 0.200 0.000 0.424 96 A N -0.087 122.795 122.820 0.104 0.000 1.877 96 A HA -0.242 nan 4.320 nan 0.000 0.216 96 A C 2.035 179.608 177.584 -0.018 0.000 1.186 96 A CA 3.244 55.324 52.037 0.072 0.000 0.620 96 A CB -0.749 18.308 19.000 0.094 0.000 0.822 96 A HN 0.038 8.289 8.150 0.169 0.000 0.443 97 E N -0.910 119.248 120.200 -0.070 0.000 2.110 97 E HA -0.262 nan 4.350 nan 0.000 0.193 97 E C 2.269 178.763 176.600 -0.176 0.000 0.988 97 E CA 2.429 58.759 56.400 -0.117 0.000 0.804 97 E CB -0.088 29.533 29.700 -0.131 0.000 0.745 97 E HN -0.439 7.889 8.360 -0.053 0.000 0.458 98 L N -0.511 120.536 121.223 -0.293 0.000 2.131 98 L HA -0.130 nan 4.340 nan 0.000 0.206 98 L C 1.441 178.240 176.870 -0.118 0.000 1.087 98 L CA 2.779 57.463 54.840 -0.260 0.000 0.767 98 L CB -0.183 41.641 42.059 -0.391 0.000 0.917 98 L HN -0.140 7.858 8.230 -0.387 0.000 0.441 99 L N -0.198 120.980 121.223 -0.074 0.000 1.976 99 L HA -0.334 nan 4.340 nan 0.000 0.209 99 L C 1.548 178.411 176.870 -0.012 0.000 1.071 99 L CA 3.615 58.444 54.840 -0.019 0.000 0.746 99 L CB -0.623 41.448 42.059 0.020 0.000 0.890 99 L HN -0.097 8.082 8.230 -0.085 0.000 0.432 100 V N -4.922 114.983 119.914 -0.014 0.000 2.490 100 V HA -0.380 nan 4.120 nan 0.000 0.250 100 V C 1.546 177.635 176.094 -0.009 0.000 1.061 100 V CA 3.320 65.618 62.300 -0.004 0.000 1.064 100 V CB -1.661 30.158 31.823 -0.006 0.000 0.670 100 V HN -0.031 8.147 8.190 -0.021 0.000 0.461 101 A N 0.686 123.488 122.820 -0.030 0.000 1.877 101 A HA -0.335 nan 4.320 nan 0.000 0.216 101 A C 1.869 179.449 177.584 -0.007 0.000 1.186 101 A CA 3.172 55.193 52.037 -0.027 0.000 0.620 101 A CB -0.764 18.205 19.000 -0.052 0.000 0.822 101 A HN -0.597 7.524 8.150 -0.049 0.000 0.443 102 L N -2.064 119.153 121.223 -0.009 0.000 2.005 102 L HA -0.480 nan 4.340 nan 0.000 0.207 102 L C 2.442 179.339 176.870 0.046 0.000 1.072 102 L CA 3.171 58.017 54.840 0.009 0.000 0.744 102 L CB -0.563 41.491 42.059 -0.008 0.000 0.895 102 L HN 0.090 8.305 8.230 -0.025 0.000 0.433 103 E N -1.241 118.987 120.200 0.046 0.000 2.086 103 E HA -0.481 nan 4.350 nan 0.000 0.200 103 E C 2.879 179.541 176.600 0.104 0.000 1.012 103 E CA 3.246 59.699 56.400 0.088 0.000 0.812 103 E CB -0.670 29.067 29.700 0.062 0.000 0.743 103 E HN -0.095 8.279 8.360 0.024 0.000 0.453 104 N N -0.817 117.917 118.700 0.057 0.000 2.142 104 N HA -0.241 nan 4.740 nan 0.000 0.186 104 N C 2.357 177.893 175.510 0.043 0.000 1.023 104 N CA 2.775 55.848 53.050 0.038 0.000 0.852 104 N CB -0.391 38.104 38.487 0.014 0.000 0.998 104 N HN 0.037 8.428 8.380 0.038 0.012 0.424 105 Q N 0.462 120.293 119.800 0.052 0.000 2.084 105 Q HA -0.313 nan 4.340 nan 0.000 0.202 105 Q C 2.005 178.063 176.000 0.097 0.000 0.978 105 Q CA 3.157 58.993 55.803 0.054 0.000 0.844 105 Q CB -0.167 28.599 28.738 0.047 0.000 0.898 105 Q HN -0.308 7.990 8.270 0.047 0.000 0.426 106 H N -0.940 118.146 119.070 0.027 0.000 2.387 106 H HA -0.261 nan 4.556 nan 0.000 0.299 106 H C 2.089 177.451 175.328 0.057 0.000 1.090 106 H CA 3.883 59.957 56.048 0.044 0.000 1.332 106 H CB 0.615 30.401 29.762 0.040 0.000 1.386 106 H HN 0.076 8.476 8.280 0.200 0.000 0.516 107 T N 2.481 117.020 114.554 -0.025 0.000 2.777 107 T HA -0.269 nan 4.350 nan 0.000 0.266 107 T C 2.249 176.919 174.700 -0.049 0.000 1.040 107 T CA 5.423 67.479 62.100 -0.073 0.000 1.141 107 T CB -0.466 68.409 68.868 0.012 0.000 0.868 107 T HN 0.074 8.271 8.240 0.077 0.089 0.444 108 I N 1.459 122.019 120.570 -0.017 0.000 2.286 108 I HA -0.590 nan 4.170 nan 0.000 0.248 108 I C 1.294 177.420 176.117 0.016 0.000 1.115 108 I CA 4.544 65.838 61.300 -0.010 0.000 1.392 108 I CB -0.240 37.753 38.000 -0.011 0.000 1.065 108 I HN -0.001 8.208 8.210 -0.001 0.000 0.418 109 D N 0.145 120.561 120.400 0.028 0.000 2.149 109 D HA -0.168 nan 4.640 nan 0.000 0.201 109 D C 2.439 178.807 176.300 0.112 0.000 0.972 109 D CA 3.334 57.401 54.000 0.113 0.000 0.835 109 D CB -0.173 40.709 40.800 0.136 0.000 0.966 109 D HN -0.321 8.061 8.370 0.020 0.000 0.476 110 L N -0.675 120.510 121.223 -0.064 0.000 2.012 110 L HA -0.361 nan 4.340 nan 0.000 0.210 110 L C 1.527 178.382 176.870 -0.026 0.000 1.073 110 L CA 3.568 58.340 54.840 -0.114 0.000 0.748 110 L CB 0.060 41.935 42.059 -0.307 0.000 0.891 110 L HN 0.316 8.339 8.230 -0.167 0.107 0.431 111 T N -3.229 111.350 114.554 0.041 0.000 2.904 111 T HA -0.324 nan 4.350 nan 0.000 0.267 111 T C 1.849 176.622 174.700 0.122 0.000 1.059 111 T CA 4.038 66.234 62.100 0.160 0.000 1.137 111 T CB -1.036 67.932 68.868 0.166 0.000 0.879 111 T HN 0.065 8.313 8.240 0.013 0.000 0.467 112 D N 2.092 122.532 120.400 0.066 0.000 2.117 112 D HA -0.272 nan 4.640 nan 0.000 0.197 112 D C 1.620 177.882 176.300 -0.063 0.000 0.987 112 D CA 2.982 57.015 54.000 0.055 0.000 0.829 112 D CB -0.262 40.633 40.800 0.158 0.000 0.961 112 D HN -0.363 8.047 8.370 0.067 0.000 0.460 113 S N -0.204 115.371 115.700 -0.209 0.000 2.351 113 S HA -0.337 nan 4.470 nan 0.000 0.220 113 S C 2.220 176.564 174.600 -0.427 0.000 1.035 113 S CA 3.712 61.497 58.200 -0.691 0.000 1.031 113 S CB -0.059 62.784 63.200 -0.595 0.000 0.928 113 S HN 0.029 8.232 8.310 -0.045 0.079 0.433 114 E N 0.774 120.802 120.200 -0.287 0.000 2.130 114 E HA -0.394 nan 4.350 nan 0.000 0.196 114 E C 2.369 178.650 176.600 -0.532 0.000 0.998 114 E CA 2.587 58.758 56.400 -0.382 0.000 0.806 114 E CB -0.517 28.938 29.700 -0.408 0.000 0.738 114 E HN -0.362 7.883 8.360 -0.191 0.000 0.459 115 M N 0.058 119.407 119.600 -0.419 0.000 2.059 115 M HA -0.386 nan 4.480 nan 0.000 0.259 115 M C 1.677 177.896 176.300 -0.136 0.000 1.072 115 M CA 3.017 58.149 55.300 -0.281 0.000 1.117 115 M CB -0.138 32.434 32.600 -0.046 0.000 1.320 115 M HN -0.213 7.946 8.290 -0.218 0.000 0.408 116 N N -1.195 117.440 118.700 -0.109 0.000 2.149 116 N HA -0.392 nan 4.740 nan 0.000 0.188 116 N C 1.992 177.540 175.510 0.063 0.000 1.019 116 N CA 3.717 56.796 53.050 0.048 0.000 0.857 116 N CB 0.048 38.539 38.487 0.008 0.000 0.997 116 N HN -0.187 8.094 8.380 -0.165 0.000 0.426 117 K N -0.316 120.026 120.400 -0.097 0.000 2.097 117 K HA -0.374 nan 4.320 nan 0.000 0.206 117 K C 2.446 179.036 176.600 -0.017 0.000 1.049 117 K CA 3.292 59.538 56.287 -0.069 0.000 0.933 117 K CB -0.212 32.200 32.500 -0.146 0.000 0.717 117 K HN 0.077 8.103 8.250 -0.207 0.100 0.442 118 L N -0.034 121.151 121.223 -0.062 0.000 2.056 118 L HA -0.309 nan 4.340 nan 0.000 0.207 118 L C 1.274 178.199 176.870 0.093 0.000 1.078 118 L CA 2.868 57.689 54.840 -0.032 0.000 0.749 118 L CB -0.495 41.480 42.059 -0.142 0.000 0.901 118 L HN -0.245 7.893 8.230 -0.154 0.000 0.433 119 F N 0.398 120.382 119.950 0.056 0.000 2.069 119 F HA -0.523 nan 4.527 nan 0.000 0.298 119 F C 1.380 177.314 175.800 0.223 0.000 1.113 119 F CA 4.304 62.421 58.000 0.195 0.000 1.214 119 F CB 0.106 39.252 39.000 0.244 0.000 0.978 119 F HN -0.011 8.450 8.300 0.268 0.000 0.474 120 E N -1.724 118.652 120.200 0.293 0.000 2.118 120 E HA -0.450 nan 4.350 nan 0.000 0.195 120 E C 2.473 179.092 176.600 0.031 0.000 0.992 120 E CA 3.381 59.882 56.400 0.167 0.000 0.804 120 E CB -0.721 29.073 29.700 0.157 0.000 0.741 120 E HN 0.025 8.613 8.360 0.380 0.000 0.458 121 K N 0.025 120.437 120.400 0.020 0.000 2.025 121 K HA -0.266 nan 4.320 nan 0.000 0.207 121 K C 2.424 178.989 176.600 -0.058 0.000 1.049 121 K CA 3.422 59.704 56.287 -0.009 0.000 0.933 121 K CB -0.053 32.453 32.500 0.010 0.000 0.714 121 K HN -0.012 8.167 8.250 0.049 0.100 0.438 122 T N 2.179 116.691 114.554 -0.071 0.000 2.788 122 T HA -0.264 nan 4.350 nan 0.000 0.268 122 T C 1.904 176.318 174.700 -0.477 0.000 1.044 122 T CA 4.487 66.474 62.100 -0.189 0.000 1.139 122 T CB -0.782 68.067 68.868 -0.032 0.000 0.867 122 T HN -0.016 8.216 8.240 -0.015 0.000 0.454 123 R N 1.546 121.770 120.500 -0.459 0.000 2.097 123 R HA -0.460 nan 4.340 nan 0.000 0.236 123 R C 1.915 178.051 176.300 -0.273 0.000 1.135 123 R CA 3.684 59.513 56.100 -0.453 0.000 0.934 123 R CB -0.081 30.164 30.300 -0.091 0.000 0.846 123 R HN 0.039 8.129 8.270 -0.299 0.000 0.431 124 R N -3.054 117.357 120.500 -0.147 0.000 2.117 124 R HA -0.394 nan 4.340 nan 0.000 0.243 124 R C 1.562 177.795 176.300 -0.111 0.000 1.143 124 R CA 3.027 59.070 56.100 -0.095 0.000 0.968 124 R CB -0.286 29.983 30.300 -0.052 0.000 0.863 124 R HN -0.248 7.951 8.270 -0.118 0.000 0.444 125 Q N -2.299 117.423 119.800 -0.130 0.000 2.079 125 Q HA -0.222 nan 4.340 nan 0.000 0.200 125 Q C 1.625 177.601 176.000 -0.039 0.000 0.974 125 Q CA 2.519 58.280 55.803 -0.070 0.000 0.840 125 Q CB 0.128 28.816 28.738 -0.085 0.000 0.898 125 Q HN -0.722 7.352 8.270 -0.159 0.101 0.430 126 L N -3.929 117.155 121.223 -0.230 0.000 2.362 126 L HA -0.218 nan 4.340 nan 0.000 0.219 126 L C 0.688 177.559 176.870 0.003 0.000 1.134 126 L CA 1.073 55.786 54.840 -0.211 0.000 0.807 126 L CB -0.138 41.632 42.059 -0.481 0.000 0.927 126 L HN -0.414 7.606 8.230 -0.350 0.000 0.447 127 R N -3.379 117.089 120.500 -0.052 0.000 3.726 127 R HA -0.529 nan 4.340 nan 0.000 0.510 127 R C 1.366 177.701 176.300 0.059 0.000 0.241 127 R CA 2.288 58.374 56.100 -0.024 0.000 1.592 127 R CB -1.521 28.710 30.300 -0.115 0.000 0.955 127 R HN -0.665 7.501 8.270 -0.113 0.035 0.585 128 E N 0.699 120.982 120.200 0.137 0.000 2.512 128 E HA -0.029 nan 4.350 nan 0.000 0.195 128 E C 1.088 177.754 176.600 0.110 0.000 1.083 128 E CA 1.213 57.689 56.400 0.126 0.000 0.873 128 E CB -0.544 29.252 29.700 0.160 0.000 0.897 128 E HN 0.473 8.952 8.360 0.197 0.000 0.514 129 N N -1.399 117.402 118.700 0.168 0.000 2.280 129 N HA 0.048 nan 4.740 nan 0.000 0.192 129 N C -1.566 174.064 175.510 0.200 0.000 1.109 129 N CA 0.078 53.260 53.050 0.220 0.000 0.855 129 N CB 0.695 39.412 38.487 0.384 0.000 0.974 129 N HN -0.204 8.190 8.380 0.178 0.093 0.482 130 A N -2.183 120.717 122.820 0.134 0.000 2.566 130 A HA 0.630 nan 4.320 nan 0.000 0.292 130 A C -2.080 175.643 177.584 0.232 0.000 1.112 130 A CA -0.928 51.216 52.037 0.179 0.000 0.707 130 A CB 2.825 21.813 19.000 -0.020 0.000 1.302 130 A HN -0.909 7.246 8.150 0.089 0.048 0.409 131 E N -0.778 119.621 120.200 0.331 0.000 2.266 131 E HA 0.243 nan 4.350 nan 0.000 0.268 131 E C -1.261 175.523 176.600 0.306 0.000 0.879 131 E CA -1.528 55.055 56.400 0.305 0.000 0.762 131 E CB 3.767 33.671 29.700 0.340 0.000 1.199 131 E HN 0.211 8.753 8.360 0.304 0.000 0.422 132 E N 6.025 126.387 120.200 0.272 0.000 2.166 132 E HA -0.040 nan 4.350 nan 0.000 0.279 132 E C 0.067 176.700 176.600 0.054 0.000 1.095 132 E CA 0.112 56.601 56.400 0.149 0.000 0.888 132 E CB 0.009 29.803 29.700 0.157 0.000 1.041 132 E HN 0.573 9.079 8.360 0.242 0.000 0.414 133 M N 6.723 126.327 119.600 0.006 0.000 2.686 133 M HA -0.132 nan 4.480 nan 0.000 0.246 133 M C 0.524 176.807 176.300 -0.028 0.000 1.096 133 M CA 1.132 56.433 55.300 0.002 0.000 1.076 133 M CB 0.010 32.609 32.600 -0.000 0.000 1.504 133 M HN 0.648 8.924 8.290 -0.023 0.000 0.524 134 G N -2.191 106.563 108.800 -0.078 0.000 2.162 134 G HA2 -0.403 nan 3.960 nan 0.000 0.260 134 G HA3 -0.403 nan 3.960 nan 0.000 0.260 134 G C -0.534 174.306 174.900 -0.101 0.000 0.976 134 G CA 0.539 45.563 45.100 -0.128 0.000 0.655 134 G HN 0.402 8.557 8.290 -0.086 0.084 0.533 135 N N -1.152 117.520 118.700 -0.046 0.000 2.451 135 N HA 0.062 nan 4.740 nan 0.000 0.271 135 N C 0.583 176.149 175.510 0.093 0.000 1.410 135 N CA -2.324 50.753 53.050 0.044 0.000 0.884 135 N CB -0.340 38.173 38.487 0.044 0.000 1.332 135 N HN -0.489 7.797 8.380 -0.049 0.064 0.498 136 G N -0.929 107.895 108.800 0.040 0.000 2.162 136 G HA2 -0.400 nan 3.960 nan 0.000 0.260 136 G HA3 -0.400 nan 3.960 nan 0.000 0.260 136 G C -0.502 174.483 174.900 0.141 0.000 0.976 136 G CA 0.965 46.167 45.100 0.170 0.000 0.655 136 G HN -0.130 8.006 8.290 -0.158 0.058 0.533 137 C N 1.211 120.510 119.300 -0.002 0.000 2.351 137 C HA 0.325 nan 4.460 nan 0.000 0.326 137 C C -1.065 173.821 174.990 -0.174 0.000 1.272 137 C CA -0.841 58.162 59.018 -0.025 0.000 1.650 137 C CB 0.560 28.330 27.740 0.049 0.000 2.257 137 C HN -0.611 7.761 8.230 -0.009 -0.148 0.505 138 F N 2.200 122.206 119.950 0.094 0.000 2.394 138 F HA 0.242 nan 4.527 nan 0.000 0.340 138 F C -0.836 174.931 175.800 -0.055 0.000 1.105 138 F CA -0.669 57.337 58.000 0.010 0.000 1.124 138 F CB 1.241 40.205 39.000 -0.059 0.000 1.145 138 F HN 0.371 8.756 8.300 0.143 0.000 0.505 139 K N 4.700 125.145 120.400 0.075 0.000 2.284 139 K HA 0.212 nan 4.320 nan 0.000 0.287 139 K C -1.294 175.156 176.600 -0.250 0.000 1.081 139 K CA -0.963 55.229 56.287 -0.158 0.000 0.910 139 K CB 0.228 32.562 32.500 -0.277 0.000 1.088 139 K HN 0.719 9.048 8.250 0.132 0.000 0.478 140 I N 7.056 127.464 120.570 -0.269 0.000 2.371 140 I HA 0.042 nan 4.170 nan 0.000 0.290 140 I C 0.267 176.151 176.117 -0.388 0.000 1.028 140 I CA -0.017 61.098 61.300 -0.308 0.000 1.345 140 I CB 0.613 38.376 38.000 -0.396 0.000 1.407 140 I HN 0.396 8.468 8.210 -0.230 0.000 0.501 141 Y N 9.635 129.830 120.300 -0.175 0.000 2.880 141 Y HA -0.042 nan 4.550 nan 0.000 0.386 141 Y C -2.134 173.762 175.900 -0.006 0.000 1.172 141 Y CA -0.777 57.271 58.100 -0.087 0.000 1.770 141 Y CB -1.444 36.984 38.460 -0.053 0.000 1.809 141 Y HN 0.410 8.770 8.280 0.133 0.000 0.472 142 H N -6.593 112.515 119.070 0.063 0.000 2.969 142 H HA 0.167 nan 4.556 nan 0.000 0.304 142 H C -2.112 173.225 175.328 0.015 0.000 1.400 142 H CA -1.626 54.462 56.048 0.066 0.000 1.182 142 H CB 1.660 31.483 29.762 0.101 0.000 1.865 142 H HN -0.726 7.336 8.280 -0.271 0.055 0.512 143 K N 0.641 121.209 120.400 0.279 0.000 2.412 143 K HA -0.085 nan 4.320 nan 0.000 0.284 143 K C -0.905 175.816 176.600 0.201 0.000 1.046 143 K CA 0.287 56.674 56.287 0.166 0.000 0.999 143 K CB 0.147 32.738 32.500 0.152 0.000 0.941 143 K HN -0.010 8.868 8.250 0.311 -0.442 0.474 144 c N 7.349 125.961 118.600 0.019 0.000 2.437 144 c HA 0.288 nan 4.570 nan 0.000 0.307 144 c C -1.214 172.855 174.090 -0.034 0.000 1.093 144 c CA -2.234 54.088 56.329 -0.011 0.000 1.463 144 c CB 0.892 43.283 42.510 -0.198 0.000 1.926 144 c HN 0.421 8.626 8.230 -0.041 0.000 0.420 145 D N 6.947 127.356 120.400 0.015 0.000 2.380 145 D HA -0.105 nan 4.640 nan 0.000 0.254 145 D C 0.613 176.870 176.300 -0.072 0.000 1.288 145 D CA -0.608 53.382 54.000 -0.016 0.000 1.008 145 D CB 0.917 41.728 40.800 0.018 0.000 1.099 145 D HN 0.100 8.515 8.370 0.074 0.000 0.537 146 N N -0.625 118.026 118.700 -0.081 0.000 2.289 146 N HA -0.337 nan 4.740 nan 0.000 0.184 146 N C 1.885 177.342 175.510 -0.087 0.000 1.016 146 N CA 3.006 55.978 53.050 -0.130 0.000 0.872 146 N CB -0.146 38.302 38.487 -0.065 0.000 0.973 146 N HN -0.066 8.694 8.380 -0.046 -0.407 0.433 147 A N -0.111 122.691 122.820 -0.029 0.000 1.970 147 A HA -0.062 nan 4.320 nan 0.000 0.216 147 A C 1.843 179.436 177.584 0.016 0.000 1.170 147 A CA 2.685 54.720 52.037 -0.004 0.000 0.645 147 A CB -0.799 18.212 19.000 0.018 0.000 0.816 147 A HN -0.166 8.166 8.150 -0.013 -0.190 0.447 148 c N -0.239 118.383 118.600 0.036 0.000 2.442 148 c HA -0.295 nan 4.570 nan 0.000 0.279 148 c C 2.255 176.341 174.090 -0.007 0.000 1.237 148 c CA 3.540 59.923 56.329 0.090 0.000 1.722 148 c CB -1.304 41.268 42.510 0.104 0.000 2.056 148 c HN -0.409 8.033 8.230 0.031 -0.194 0.469 149 I N 1.092 121.584 120.570 -0.130 0.000 2.194 149 I HA -0.535 nan 4.170 nan 0.000 0.246 149 I C 2.040 178.039 176.117 -0.197 0.000 1.093 149 I CA 3.078 64.240 61.300 -0.230 0.000 1.355 149 I CB -1.615 36.137 38.000 -0.414 0.000 1.046 149 I HN 0.225 8.348 8.210 -0.144 0.000 0.413 150 E N -0.324 119.798 120.200 -0.130 0.000 2.110 150 E HA -0.325 nan 4.350 nan 0.000 0.193 150 E C 2.241 178.802 176.600 -0.066 0.000 0.988 150 E CA 2.929 59.272 56.400 -0.094 0.000 0.804 150 E CB -0.581 29.092 29.700 -0.045 0.000 0.745 150 E HN 0.131 8.420 8.360 -0.117 0.000 0.458 151 S N -0.133 115.563 115.700 -0.007 0.000 2.423 151 S HA -0.227 nan 4.470 nan 0.000 0.231 151 S C 2.262 176.884 174.600 0.036 0.000 1.014 151 S CA 3.670 61.900 58.200 0.049 0.000 0.965 151 S CB -0.625 62.655 63.200 0.133 0.000 0.785 151 S HN -0.003 8.221 8.310 0.009 0.091 0.495 152 I N 3.033 123.567 120.570 -0.059 0.000 2.202 152 I HA -0.431 nan 4.170 nan 0.000 0.242 152 I C 2.609 178.576 176.117 -0.251 0.000 1.091 152 I CA 3.568 64.749 61.300 -0.198 0.000 1.368 152 I CB -0.351 37.416 38.000 -0.389 0.000 1.058 152 I HN -0.370 7.695 8.210 -0.073 0.102 0.410 153 R N -0.231 120.046 120.500 -0.371 0.000 2.070 153 R HA -0.381 nan 4.340 nan 0.000 0.233 153 R C 1.655 177.877 176.300 -0.129 0.000 1.137 153 R CA 3.445 59.274 56.100 -0.452 0.000 0.945 153 R CB -0.136 29.901 30.300 -0.438 0.000 0.845 153 R HN -0.028 8.040 8.270 -0.336 0.000 0.430 154 N N -4.249 114.411 118.700 -0.068 0.000 2.434 154 N HA -0.083 nan 4.740 nan 0.000 0.196 154 N C 0.258 175.775 175.510 0.011 0.000 1.183 154 N CA -0.651 52.396 53.050 -0.005 0.000 0.849 154 N CB -0.436 38.052 38.487 0.002 0.000 0.992 154 N HN -0.223 8.107 8.380 -0.084 0.000 0.460 155 G N -2.219 106.585 108.800 0.007 0.000 2.160 155 G HA2 -0.349 nan 3.960 nan 0.000 0.251 155 G HA3 -0.349 nan 3.960 nan 0.000 0.251 155 G C 0.147 175.077 174.900 0.051 0.000 1.008 155 G CA 0.535 45.653 45.100 0.030 0.000 0.724 155 G HN -0.334 7.751 8.290 -0.024 0.190 0.514 156 T N -5.187 109.406 114.554 0.064 0.000 3.129 156 T HA 0.093 nan 4.350 nan 0.000 0.267 156 T C -0.356 174.408 174.700 0.107 0.000 1.018 156 T CA -1.582 60.558 62.100 0.066 0.000 0.903 156 T CB 0.606 69.498 68.868 0.039 0.000 1.067 156 T HN -0.187 8.239 8.240 0.058 -0.151 0.549 157 Y N 4.077 124.385 120.300 0.014 0.000 2.650 157 Y HA -0.278 nan 4.550 nan 0.000 0.331 157 Y C -1.155 174.801 175.900 0.094 0.000 1.165 157 Y CA 0.892 59.023 58.100 0.052 0.000 1.473 157 Y CB 0.513 38.981 38.460 0.013 0.000 1.224 157 Y HN -0.748 7.607 8.280 0.225 0.060 0.533 158 D N 8.015 128.229 120.400 -0.309 0.000 2.396 158 D HA 0.063 nan 4.640 nan 0.000 0.225 158 D C 0.084 176.136 176.300 -0.414 0.000 1.121 158 D CA -1.789 52.068 54.000 -0.239 0.000 0.853 158 D CB 0.782 41.470 40.800 -0.186 0.000 1.043 158 D HN 0.163 8.373 8.370 -0.266 0.000 0.500 159 H N 3.788 122.688 119.070 -0.284 0.000 2.421 159 H HA -0.204 nan 4.556 nan 0.000 0.298 159 H C 1.766 177.058 175.328 -0.061 0.000 1.087 159 H CA 2.235 58.219 56.048 -0.107 0.000 1.330 159 H CB 0.167 30.007 29.762 0.130 0.000 1.388 159 H HN 0.396 8.815 8.280 0.231 0.000 0.526 160 D N 0.005 119.955 120.400 -0.751 0.000 2.117 160 D HA -0.254 nan 4.640 nan 0.000 0.197 160 D C 2.561 178.621 176.300 -0.401 0.000 0.987 160 D CA 3.675 57.292 54.000 -0.638 0.000 0.829 160 D CB -0.010 40.541 40.800 -0.416 0.000 0.961 160 D HN -0.085 8.267 8.370 -0.474 -0.266 0.460 161 V N -1.484 118.168 119.914 -0.436 0.000 2.527 161 V HA -0.279 nan 4.120 nan 0.000 0.255 161 V C 0.984 176.638 176.094 -0.733 0.000 1.081 161 V CA 2.667 64.601 62.300 -0.610 0.000 1.092 161 V CB -0.353 30.974 31.823 -0.828 0.000 0.673 161 V HN -0.432 7.515 8.190 -0.405 0.000 0.470 162 Y N -7.386 112.700 120.300 -0.357 0.000 2.641 162 Y HA 0.316 nan 4.550 nan 0.000 0.248 162 Y C 0.089 175.880 175.900 -0.182 0.000 1.170 162 Y CA -1.831 56.055 58.100 -0.356 0.000 1.201 162 Y CB -0.071 37.911 38.460 -0.797 0.000 1.232 162 Y HN -0.534 7.470 8.280 -0.206 0.152 0.537 163 R N 2.308 122.782 120.500 -0.043 0.000 2.081 163 R HA -0.429 nan 4.340 nan 0.000 0.235 163 R C 1.200 177.519 176.300 0.032 0.000 1.131 163 R CA 4.683 60.788 56.100 0.007 0.000 0.960 163 R CB -0.296 29.954 30.300 -0.083 0.000 0.856 163 R HN -0.030 8.020 8.270 -0.158 0.125 0.436 164 D N -2.476 117.922 120.400 -0.002 0.000 2.149 164 D HA -0.232 nan 4.640 nan 0.000 0.201 164 D C 1.864 178.188 176.300 0.040 0.000 0.972 164 D CA 4.051 58.060 54.000 0.016 0.000 0.835 164 D CB -0.549 40.246 40.800 -0.008 0.000 0.966 164 D HN 0.146 8.488 8.370 -0.046 0.000 0.476 165 E N 1.133 121.362 120.200 0.049 0.000 2.051 165 E HA -0.293 nan 4.350 nan 0.000 0.192 165 E C 1.636 178.311 176.600 0.126 0.000 0.991 165 E CA 2.765 59.219 56.400 0.090 0.000 0.799 165 E CB -0.012 29.763 29.700 0.125 0.000 0.748 165 E HN -0.261 8.113 8.360 0.024 0.000 0.449 166 A N -0.185 122.735 122.820 0.167 0.000 1.883 166 A HA -0.258 nan 4.320 nan 0.000 0.217 166 A C 2.305 179.899 177.584 0.017 0.000 1.186 166 A CA 3.204 55.344 52.037 0.172 0.000 0.624 166 A CB -0.673 18.474 19.000 0.245 0.000 0.822 166 A HN 0.141 8.393 8.150 0.171 0.000 0.444 167 L N -2.792 118.443 121.223 0.020 0.000 2.131 167 L HA -0.495 nan 4.340 nan 0.000 0.210 167 L C 2.266 179.143 176.870 0.012 0.000 1.092 167 L CA 2.895 57.733 54.840 -0.003 0.000 0.759 167 L CB -0.715 41.409 42.059 0.107 0.000 0.903 167 L HN 0.327 8.489 8.230 0.061 0.105 0.435 168 N N -0.349 118.371 118.700 0.035 0.000 2.080 168 N HA -0.345 nan 4.740 nan 0.000 0.189 168 N C 1.960 177.480 175.510 0.017 0.000 1.036 168 N CA 3.708 56.785 53.050 0.044 0.000 0.846 168 N CB 0.001 38.518 38.487 0.050 0.000 1.015 168 N HN -0.137 8.271 8.380 0.047 0.000 0.423 169 N N -1.071 117.639 118.700 0.015 0.000 2.149 169 N HA -0.358 nan 4.740 nan 0.000 0.188 169 N C 1.240 176.688 175.510 -0.103 0.000 1.019 169 N CA 3.088 56.158 53.050 0.034 0.000 0.857 169 N CB 0.108 38.684 38.487 0.148 0.000 0.997 169 N HN -0.376 8.028 8.380 0.039 0.000 0.426 170 R N -2.663 117.615 120.500 -0.369 0.000 2.066 170 R HA -0.100 nan 4.340 nan 0.000 0.224 170 R C 1.335 177.294 176.300 -0.568 0.000 1.122 170 R CA 2.426 58.014 56.100 -0.852 0.000 0.974 170 R CB 0.726 30.293 30.300 -1.221 0.000 0.871 170 R HN -0.291 7.783 8.270 -0.284 0.027 0.435 171 F N -3.184 116.683 119.950 -0.139 0.000 2.304 171 F HA 0.111 nan 4.527 nan 0.000 0.267 171 F C 1.437 177.213 175.800 -0.041 0.000 1.062 171 F CA 0.834 58.787 58.000 -0.079 0.000 1.112 171 F CB -0.010 38.957 39.000 -0.056 0.000 1.118 171 F HN -0.345 7.823 8.300 -0.220 0.000 0.575 172 Q N -1.899 118.015 119.800 0.190 0.000 2.135 172 Q HA -0.481 nan 4.340 nan 0.000 0.218 172 Q C 2.441 178.487 176.000 0.077 0.000 1.058 172 Q CA 2.718 58.584 55.803 0.105 0.000 0.926 172 Q CB 0.095 28.878 28.738 0.075 0.000 1.065 172 Q HN -0.357 8.043 8.270 0.217 0.000 0.433 173 I N -2.671 117.937 120.570 0.063 0.000 4.763 173 I HA -0.485 nan 4.170 nan 0.000 0.060 173 I C 0.793 176.938 176.117 0.047 0.000 0.639 173 I CA 2.708 64.039 61.300 0.053 0.000 0.478 173 I CB -0.643 37.389 38.000 0.054 0.000 0.466 173 I HN -0.277 7.968 8.210 0.058 0.000 0.169 174 K N -2.253 118.175 120.400 0.047 0.000 2.887 174 K HA 0.204 nan 4.320 nan 0.000 0.165 174 K C -0.275 176.346 176.600 0.035 0.000 1.121 174 K CA -0.080 56.229 56.287 0.037 0.000 1.128 174 K CB 1.021 33.541 32.500 0.033 0.000 0.763 174 K HN 0.310 8.592 8.250 0.054 0.000 0.422 175 G N 0.000 108.825 108.800 0.041 0.000 5.446 175 G HA2 0.000 nan 3.960 nan 0.000 0.244 175 G HA3 0.000 nan 3.960 nan 0.000 0.244 175 G CA 0.000 45.121 45.100 0.035 0.000 0.502 175 G HN 0.000 8.320 8.290 0.051 0.000 0.925