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_D 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.872 174.900 -0.047 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 L N 0.110 121.267 121.223 -0.110 0.000 2.191 2 L HA -0.211 nan 4.340 nan 0.000 0.212 2 L C 1.296 177.834 176.870 -0.553 0.000 1.103 2 L CA 2.427 57.039 54.840 -0.379 0.000 0.769 2 L CB 0.400 42.094 42.059 -0.608 0.000 0.908 2 L HN -0.057 8.443 8.230 -0.038 -0.292 0.438 3 F N -3.354 116.594 119.950 -0.004 0.000 2.714 3 F HA 0.074 nan 4.527 nan 0.000 0.294 3 F C 0.855 176.669 175.800 0.022 0.000 1.120 3 F CA 0.286 58.296 58.000 0.016 0.000 1.398 3 F CB 0.653 39.662 39.000 0.016 0.000 1.120 3 F HN -0.352 8.280 8.300 0.180 -0.225 0.589 4 G N -2.797 106.057 108.800 0.090 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 -0.828 174.007 174.900 -0.108 0.000 1.005 4 G CA 0.144 45.261 45.100 0.028 0.000 0.713 4 G HN -0.071 8.570 8.290 0.081 -0.302 0.515 5 A N 1.208 123.849 122.820 -0.299 0.000 1.878 5 A HA 0.244 nan 4.320 nan 0.000 0.215 5 A C -0.118 177.086 177.584 -0.634 0.000 1.310 5 A CA 0.934 52.373 52.037 -0.998 0.000 0.612 5 A CB 0.929 19.473 19.000 -0.759 0.000 0.989 5 A HN -0.121 8.211 8.150 -0.098 -0.241 0.472 6 I N -0.484 119.882 120.570 -0.339 0.000 2.683 6 I HA -0.433 nan 4.170 nan 0.000 0.286 6 I C -0.213 175.789 176.117 -0.192 0.000 1.175 6 I CA 1.774 62.930 61.300 -0.239 0.000 1.429 6 I CB -0.107 37.809 38.000 -0.141 0.000 1.371 6 I HN -0.504 7.842 8.210 -0.242 -0.281 0.569 7 A N 4.528 127.239 122.820 -0.183 0.000 2.783 7 A HA -0.333 nan 4.320 nan 0.000 0.292 7 A C -1.151 176.362 177.584 -0.118 0.000 1.495 7 A CA 0.918 52.877 52.037 -0.130 0.000 0.787 7 A CB -1.303 17.637 19.000 -0.100 0.000 1.017 7 A HN 0.554 8.578 8.150 -0.210 0.000 0.516 8 G N -2.292 106.411 108.800 -0.162 0.000 3.420 8 G HA2 0.216 nan 3.960 nan 0.000 0.183 8 G HA3 0.216 nan 3.960 nan 0.000 0.183 8 G C -0.425 174.420 174.900 -0.092 0.000 1.315 8 G CA -0.200 44.830 45.100 -0.117 0.000 0.958 8 G HN -0.390 7.766 8.290 -0.221 0.001 0.745 9 F N -0.196 119.689 119.950 -0.108 0.000 2.451 9 F HA 0.061 nan 4.527 nan 0.000 0.299 9 F C -0.020 175.695 175.800 -0.142 0.000 1.101 9 F CA 0.695 58.614 58.000 -0.136 0.000 1.436 9 F CB 0.567 39.447 39.000 -0.200 0.000 1.074 9 F HN 0.004 8.077 8.300 -0.208 0.102 0.553 10 I N 1.070 121.441 120.570 -0.332 0.000 2.297 10 I HA -0.066 nan 4.170 nan 0.000 0.291 10 I C 0.356 176.377 176.117 -0.161 0.000 1.033 10 I CA -0.348 60.816 61.300 -0.226 0.000 1.253 10 I CB 0.331 38.088 38.000 -0.405 0.000 1.396 10 I HN -0.335 7.490 8.210 -0.569 0.044 0.476 11 E N 8.053 128.213 120.200 -0.067 0.000 2.153 11 E HA -0.311 nan 4.350 nan 0.000 0.194 11 E C -0.899 175.661 176.600 -0.066 0.000 0.988 11 E CA 2.353 58.724 56.400 -0.048 0.000 0.811 11 E CB 0.215 29.913 29.700 -0.003 0.000 0.746 11 E HN 0.767 9.114 8.360 -0.022 0.000 0.466 12 N N -4.396 114.252 118.700 -0.085 0.000 3.185 12 N HA -0.036 nan 4.740 nan 0.000 0.238 12 N C -1.335 174.073 175.510 -0.169 0.000 1.451 12 N CA -0.516 52.477 53.050 -0.096 0.000 0.888 12 N CB 0.910 39.380 38.487 -0.029 0.000 1.413 12 N HN -0.526 7.784 8.380 -0.089 0.016 0.511 13 G N -2.238 106.459 108.800 -0.172 0.000 2.580 13 G HA2 0.142 nan 3.960 nan 0.000 0.278 13 G HA3 0.142 nan 3.960 nan 0.000 0.278 13 G C -0.973 173.894 174.900 -0.053 0.000 1.212 13 G CA -0.860 44.084 45.100 -0.260 0.000 0.939 13 G HN -0.029 8.184 8.290 -0.127 0.000 0.513 14 W N -0.945 120.317 121.300 -0.062 0.000 2.362 14 W HA 0.274 nan 4.660 nan 0.000 0.316 14 W C 0.920 177.408 176.519 -0.052 0.000 1.024 14 W CA -2.849 54.470 57.345 -0.044 0.000 1.270 14 W CB -0.570 28.874 29.460 -0.025 0.000 1.273 14 W HN 0.047 8.138 8.180 -0.148 0.000 0.424 15 E N 5.864 126.155 120.200 0.152 0.000 2.204 15 E HA -0.249 nan 4.350 nan 0.000 0.194 15 E C 1.278 177.921 176.600 0.073 0.000 0.989 15 E CA 2.071 58.510 56.400 0.066 0.000 0.824 15 E CB -0.220 29.498 29.700 0.031 0.000 0.756 15 E HN 0.573 9.021 8.360 0.146 0.000 0.477 16 G N -1.184 107.672 108.800 0.092 0.000 2.448 16 G HA2 -0.198 nan 3.960 nan 0.000 0.219 16 G HA3 -0.198 nan 3.960 nan 0.000 0.219 16 G C -0.971 173.979 174.900 0.084 0.000 1.127 16 G CA -0.354 44.776 45.100 0.051 0.000 0.766 16 G HN -0.002 8.336 8.290 0.112 0.019 0.552 17 M N 1.578 121.280 119.600 0.170 0.000 2.156 17 M HA -0.061 nan 4.480 nan 0.000 0.345 17 M C -0.592 175.779 176.300 0.118 0.000 1.398 17 M CA 0.557 55.968 55.300 0.185 0.000 1.148 17 M CB 0.428 33.227 32.600 0.333 0.000 1.663 17 M HN -0.615 7.641 8.290 0.206 0.158 0.464 18 I N 1.012 121.639 120.570 0.095 0.000 4.154 18 I HA 0.265 nan 4.170 nan 0.000 0.334 18 I C -0.019 176.152 176.117 0.090 0.000 1.371 18 I CA 0.030 61.376 61.300 0.076 0.000 1.110 18 I CB 0.504 38.535 38.000 0.052 0.000 1.085 18 I HN 0.309 8.575 8.210 0.093 0.000 0.398 19 D N -1.153 119.310 120.400 0.106 0.000 2.363 19 D HA 0.237 nan 4.640 nan 0.000 0.214 19 D C 0.029 176.403 176.300 0.124 0.000 1.093 19 D CA -0.281 53.781 54.000 0.103 0.000 0.837 19 D CB 1.333 42.189 40.800 0.094 0.000 0.948 19 D HN 0.070 8.510 8.370 0.117 0.000 0.507 20 G N -3.053 105.845 108.800 0.162 0.000 2.342 20 G HA2 -0.089 nan 3.960 nan 0.000 0.297 20 G HA3 -0.089 nan 3.960 nan 0.000 0.297 20 G C -2.298 172.777 174.900 0.293 0.000 1.313 20 G CA -0.254 44.960 45.100 0.190 0.000 0.830 20 G HN -0.462 7.876 8.290 0.165 0.051 0.506 21 W N -0.692 120.548 121.300 -0.099 0.000 2.762 21 W HA 0.195 nan 4.660 nan 0.000 0.265 21 W C -0.251 175.953 176.519 -0.526 0.000 1.263 21 W CA -1.008 56.129 57.345 -0.348 0.000 1.411 21 W CB 1.567 30.698 29.460 -0.549 0.000 1.065 21 W HN 0.003 8.311 8.180 0.213 0.000 0.609 22 Y N -6.026 114.357 120.300 0.138 0.000 2.570 22 Y HA 0.270 nan 4.550 nan 0.000 0.345 22 Y C -1.194 174.686 175.900 -0.034 0.000 1.014 22 Y CA -1.093 56.991 58.100 -0.027 0.000 1.063 22 Y CB 3.022 41.447 38.460 -0.059 0.000 1.272 22 Y HN -0.802 7.630 8.280 0.253 0.000 0.477 23 G N -1.544 107.267 108.800 0.019 0.000 2.340 23 G HA2 0.387 nan 3.960 nan 0.000 0.299 23 G HA3 0.387 nan 3.960 nan 0.000 0.299 23 G C -2.253 172.643 174.900 -0.007 0.000 1.291 23 G CA 0.552 45.678 45.100 0.042 0.000 0.841 23 G HN -0.035 8.208 8.290 -0.080 0.000 0.500 24 F N -0.936 119.242 119.950 0.380 0.000 2.508 24 F HA 0.330 nan 4.527 nan 0.000 0.325 24 F C -1.037 174.952 175.800 0.315 0.000 1.090 24 F CA -1.282 56.940 58.000 0.370 0.000 0.945 24 F CB 3.574 42.714 39.000 0.234 0.000 1.156 24 F HN 0.498 9.145 8.300 0.578 0.000 0.463 25 R N 2.349 123.119 120.500 0.450 0.000 2.621 25 R HA 0.842 nan 4.340 nan 0.000 0.292 25 R C -1.223 175.207 176.300 0.215 0.000 0.969 25 R CA -1.209 54.963 56.100 0.119 0.000 0.887 25 R CB 3.496 33.630 30.300 -0.277 0.000 1.180 25 R HN 0.382 8.993 8.270 0.567 0.000 0.450 26 H N 0.789 119.881 119.070 0.037 0.000 2.941 26 H HA 0.455 nan 4.556 nan 0.000 0.344 26 H C -2.490 172.829 175.328 -0.015 0.000 1.235 26 H CA -2.546 53.517 56.048 0.025 0.000 1.149 26 H CB 3.581 33.350 29.762 0.012 0.000 1.885 26 H HN 0.567 8.756 8.280 -0.152 0.000 0.558 27 Q N 0.024 119.859 119.800 0.058 0.000 2.268 27 Q HA 0.342 nan 4.340 nan 0.000 0.266 27 Q C -2.263 173.787 176.000 0.083 0.000 1.006 27 Q CA -0.767 55.025 55.803 -0.017 0.000 0.824 27 Q CB 2.222 30.936 28.738 -0.040 0.000 1.306 27 Q HN 0.174 8.545 8.270 0.168 0.000 0.424 28 N N 2.821 121.576 118.700 0.092 0.000 3.418 28 N HA 0.428 nan 4.740 nan 0.000 0.316 28 N C 1.065 176.598 175.510 0.038 0.000 1.601 28 N CA -0.717 52.376 53.050 0.071 0.000 0.805 28 N CB 2.290 40.848 38.487 0.119 0.000 1.873 28 N HN 0.737 9.147 8.380 0.051 0.000 0.615 29 S N -0.486 115.234 115.700 0.033 0.000 2.400 29 S HA -0.229 nan 4.470 nan 0.000 0.232 29 S C 0.887 175.504 174.600 0.030 0.000 1.025 29 S CA 3.030 61.247 58.200 0.029 0.000 0.993 29 S CB -0.016 63.205 63.200 0.036 0.000 0.808 29 S HN 0.184 8.512 8.310 0.029 0.000 0.478 30 E N -0.366 119.859 120.200 0.042 0.000 2.463 30 E HA 0.048 nan 4.350 nan 0.000 0.193 30 E C -0.254 176.361 176.600 0.025 0.000 1.041 30 E CA -0.482 55.940 56.400 0.037 0.000 0.879 30 E CB 0.351 30.080 29.700 0.050 0.000 0.997 30 E HN -0.506 8.061 8.360 0.059 -0.171 0.478 31 G N -0.154 108.651 108.800 0.010 0.000 2.265 31 G HA2 -0.157 nan 3.960 nan 0.000 0.246 31 G HA3 -0.157 nan 3.960 nan 0.000 0.246 31 G C -2.629 172.219 174.900 -0.088 0.000 1.299 31 G CA -0.605 44.477 45.100 -0.030 0.000 1.117 31 G HN -0.257 8.017 8.290 0.020 0.027 0.485 32 T N -1.752 112.709 114.554 -0.155 0.000 2.916 32 T HA 0.859 nan 4.350 nan 0.000 0.292 32 T C -0.604 173.859 174.700 -0.394 0.000 1.064 32 T CA -2.631 59.293 62.100 -0.294 0.000 1.011 32 T CB 2.838 71.586 68.868 -0.200 0.000 1.152 32 T HN 0.056 8.223 8.240 -0.120 0.000 0.510 33 G N -1.478 106.964 108.800 -0.596 0.000 2.623 33 G HA2 0.222 nan 3.960 nan 0.000 0.290 33 G HA3 0.222 nan 3.960 nan 0.000 0.290 33 G C -3.561 171.225 174.900 -0.191 0.000 1.437 33 G CA 0.484 45.376 45.100 -0.346 0.000 0.798 33 G HN 0.084 7.958 8.290 -0.693 0.000 0.488 34 Q N -1.027 118.745 119.800 -0.046 0.000 2.451 34 Q HA 0.862 nan 4.340 nan 0.000 0.281 34 Q C -2.226 173.853 176.000 0.131 0.000 1.099 34 Q CA -1.913 53.903 55.803 0.020 0.000 0.806 34 Q CB 3.610 32.302 28.738 -0.077 0.000 1.419 34 Q HN 0.287 8.540 8.270 -0.028 0.000 0.427 35 A N 1.392 124.349 122.820 0.228 0.000 2.518 35 A HA 0.257 nan 4.320 nan 0.000 0.295 35 A C -2.354 175.419 177.584 0.315 0.000 1.052 35 A CA 0.357 52.538 52.037 0.240 0.000 0.824 35 A CB 3.413 22.552 19.000 0.232 0.000 1.325 35 A HN 0.590 8.913 8.150 0.289 0.000 0.394 36 A N 2.786 125.753 122.820 0.245 0.000 2.407 36 A HA 0.164 nan 4.320 nan 0.000 0.248 36 A C -1.301 176.438 177.584 0.257 0.000 1.082 36 A CA -0.453 51.728 52.037 0.240 0.000 0.785 36 A CB 0.441 19.549 19.000 0.181 0.000 1.020 36 A HN 0.043 8.573 8.150 0.193 -0.264 0.489 37 D N 0.971 121.516 120.400 0.241 0.000 2.280 37 D HA 0.149 nan 4.640 nan 0.000 0.243 37 D C 0.427 176.822 176.300 0.158 0.000 1.129 37 D CA -0.353 53.791 54.000 0.241 0.000 0.848 37 D CB 1.142 42.053 40.800 0.184 0.000 1.107 37 D HN 0.371 8.746 8.370 0.208 0.119 0.471 38 L N 4.857 126.152 121.223 0.119 0.000 2.446 38 L HA -0.013 nan 4.340 nan 0.000 0.219 38 L C 1.537 178.425 176.870 0.029 0.000 1.116 38 L CA 1.909 56.786 54.840 0.062 0.000 0.844 38 L CB 0.074 42.161 42.059 0.047 0.000 0.970 38 L HN 0.554 8.863 8.230 0.132 0.000 0.457 39 K N 0.173 120.597 120.400 0.039 0.000 2.062 39 K HA -0.307 nan 4.320 nan 0.000 0.205 39 K C 2.152 178.740 176.600 -0.021 0.000 1.051 39 K CA 3.627 59.917 56.287 0.006 0.000 0.941 39 K CB -0.061 32.447 32.500 0.012 0.000 0.719 39 K HN -0.271 8.021 8.250 0.070 0.000 0.440 40 S N -1.373 114.316 115.700 -0.019 0.000 2.387 40 S HA -0.189 nan 4.470 nan 0.000 0.226 40 S C 2.016 176.637 174.600 0.036 0.000 1.026 40 S CA 3.848 61.995 58.200 -0.089 0.000 0.972 40 S CB -0.080 62.964 63.200 -0.260 0.000 0.814 40 S HN 0.133 8.812 8.310 0.014 -0.360 0.477 41 T N 5.760 120.389 114.554 0.125 0.000 2.720 41 T HA -0.328 nan 4.350 nan 0.000 0.268 41 T C 2.096 176.632 174.700 -0.273 0.000 1.037 41 T CA 4.859 66.932 62.100 -0.045 0.000 1.144 41 T CB -0.751 68.063 68.868 -0.090 0.000 0.864 41 T HN -0.562 7.767 8.240 0.148 0.000 0.444 42 Q N 1.232 120.935 119.800 -0.162 0.000 2.079 42 Q HA -0.274 nan 4.340 nan 0.000 0.200 42 Q C 1.637 177.546 176.000 -0.152 0.000 0.974 42 Q CA 2.530 58.233 55.803 -0.168 0.000 0.840 42 Q CB -0.763 27.919 28.738 -0.094 0.000 0.898 42 Q HN -0.109 8.107 8.270 -0.090 0.000 0.430 43 A N -0.646 122.111 122.820 -0.106 0.000 1.883 43 A HA -0.360 nan 4.320 nan 0.000 0.217 43 A C 1.953 179.485 177.584 -0.086 0.000 1.186 43 A CA 3.073 55.060 52.037 -0.084 0.000 0.624 43 A CB -1.014 17.939 19.000 -0.080 0.000 0.822 43 A HN -0.083 8.015 8.150 -0.087 0.000 0.444 44 A N -1.740 121.031 122.820 -0.082 0.000 1.902 44 A HA -0.306 nan 4.320 nan 0.000 0.217 44 A C 2.015 179.485 177.584 -0.189 0.000 1.181 44 A CA 2.998 55.013 52.037 -0.037 0.000 0.623 44 A CB -0.683 18.417 19.000 0.166 0.000 0.818 44 A HN -0.091 8.023 8.150 -0.059 0.000 0.443 45 I N -1.545 118.762 120.570 -0.438 0.000 2.252 45 I HA -0.612 nan 4.170 nan 0.000 0.245 45 I C 1.696 177.728 176.117 -0.142 0.000 1.102 45 I CA 4.361 65.437 61.300 -0.375 0.000 1.385 45 I CB -0.272 37.439 38.000 -0.483 0.000 1.064 45 I HN -0.043 7.798 8.210 -0.495 0.073 0.414 46 D N -0.166 120.164 120.400 -0.117 0.000 2.123 46 D HA -0.343 nan 4.640 nan 0.000 0.196 46 D C 2.859 179.147 176.300 -0.020 0.000 0.992 46 D CA 3.897 57.864 54.000 -0.056 0.000 0.833 46 D CB -0.648 40.121 40.800 -0.051 0.000 0.954 46 D HN 0.245 8.526 8.370 -0.149 0.000 0.455 47 Q N -0.175 119.617 119.800 -0.013 0.000 2.020 47 Q HA -0.300 nan 4.340 nan 0.000 0.202 47 Q C 2.687 178.715 176.000 0.047 0.000 0.982 47 Q CA 3.187 59.005 55.803 0.025 0.000 0.838 47 Q CB 0.186 28.940 28.738 0.028 0.000 0.899 47 Q HN -0.634 7.615 8.270 -0.035 0.000 0.423 48 I N -0.048 120.553 120.570 0.051 0.000 2.264 48 I HA -0.598 nan 4.170 nan 0.000 0.248 48 I C 1.937 178.092 176.117 0.064 0.000 1.111 48 I CA 3.942 65.291 61.300 0.081 0.000 1.382 48 I CB -0.381 37.703 38.000 0.140 0.000 1.060 48 I HN -0.220 8.011 8.210 0.035 0.000 0.418 49 N N -0.366 118.358 118.700 0.039 0.000 2.270 49 N HA -0.243 nan 4.740 nan 0.000 0.181 49 N C 2.457 177.986 175.510 0.030 0.000 1.016 49 N CA 3.466 56.535 53.050 0.031 0.000 0.870 49 N CB -0.307 38.188 38.487 0.013 0.000 0.979 49 N HN 0.262 8.654 8.380 0.020 0.000 0.431 50 G N 0.531 109.350 108.800 0.031 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 0.463 175.388 174.900 0.042 0.000 1.174 50 G CA 1.770 46.889 45.100 0.032 0.000 0.780 50 G HN 0.092 8.304 8.290 0.029 0.096 0.537 51 K N 2.439 122.874 120.400 0.059 0.000 2.044 51 K HA -0.337 nan 4.320 nan 0.000 0.210 51 K C 1.960 178.592 176.600 0.054 0.000 1.049 51 K CA 2.963 59.291 56.287 0.069 0.000 0.927 51 K CB 0.039 32.599 32.500 0.101 0.000 0.713 51 K HN -0.227 8.061 8.250 0.064 0.000 0.443 52 L N -1.413 119.840 121.223 0.050 0.000 2.046 52 L HA -0.328 nan 4.340 nan 0.000 0.208 52 L C 1.818 178.706 176.870 0.030 0.000 1.077 52 L CA 2.746 57.610 54.840 0.040 0.000 0.747 52 L CB -0.298 41.785 42.059 0.041 0.000 0.896 52 L HN 0.025 8.204 8.230 0.054 0.083 0.432 53 N N -1.751 116.966 118.700 0.027 0.000 2.216 53 N HA -0.270 nan 4.740 nan 0.000 0.183 53 N C 2.989 178.511 175.510 0.020 0.000 1.017 53 N CA 2.748 55.810 53.050 0.020 0.000 0.861 53 N CB -0.465 38.032 38.487 0.018 0.000 0.986 53 N HN -0.028 8.287 8.380 0.030 0.083 0.428 54 R N 1.594 122.109 120.500 0.025 0.000 2.096 54 R HA -0.180 nan 4.340 nan 0.000 0.235 54 R C 2.694 179.009 176.300 0.025 0.000 1.127 54 R CA 2.724 58.839 56.100 0.025 0.000 0.968 54 R CB -0.131 30.186 30.300 0.028 0.000 0.861 54 R HN -0.350 7.937 8.270 0.029 0.000 0.440 55 V N -0.329 119.600 119.914 0.027 0.000 2.809 55 V HA -0.203 nan 4.120 nan 0.000 0.256 55 V C 1.074 177.176 176.094 0.014 0.000 1.080 55 V CA 2.939 65.254 62.300 0.025 0.000 1.102 55 V CB -0.199 31.641 31.823 0.028 0.000 0.705 55 V HN -0.609 7.592 8.190 0.029 0.007 0.475 56 I N -3.276 117.300 120.570 0.010 0.000 3.956 56 I HA 0.105 nan 4.170 nan 0.000 0.333 56 I C -0.637 175.478 176.117 -0.003 0.000 1.302 56 I CA -0.381 60.920 61.300 0.001 0.000 1.122 56 I CB 0.542 38.544 38.000 0.003 0.000 1.013 56 I HN -0.631 7.427 8.210 0.015 0.161 0.405 57 E N 1.500 121.702 120.200 0.003 0.000 2.493 57 E HA -0.194 nan 4.350 nan 0.000 0.255 57 E C -0.111 176.485 176.600 -0.006 0.000 0.999 57 E CA 0.440 56.842 56.400 0.003 0.000 0.934 57 E CB 0.424 30.131 29.700 0.012 0.000 0.940 57 E HN -0.855 7.328 8.360 0.009 0.182 0.473 58 K N 5.378 125.772 120.400 -0.009 0.000 3.739 58 K HA -0.340 nan 4.320 nan 0.000 0.450 58 K C -0.960 175.616 176.600 -0.040 0.000 1.060 58 K CA 0.616 56.891 56.287 -0.019 0.000 0.888 58 K CB -0.056 32.437 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 1.699 116.220 114.554 -0.055 0.000 2.888 59 T HA 0.017 nan 4.350 nan 0.000 0.301 59 T C -0.277 174.369 174.700 -0.089 0.000 1.001 59 T CA -0.590 61.457 62.100 -0.089 0.000 1.147 59 T CB 0.513 69.326 68.868 -0.092 0.000 0.931 59 T HN 0.119 8.331 8.240 -0.046 0.000 0.541 60 N N 2.776 121.410 118.700 -0.110 0.000 2.530 60 N HA -0.048 nan 4.740 nan 0.000 0.277 60 N C -0.724 174.698 175.510 -0.148 0.000 1.168 60 N CA -0.612 52.379 53.050 -0.098 0.000 0.979 60 N CB 0.941 39.379 38.487 -0.082 0.000 1.141 60 N HN 0.064 8.358 8.380 -0.142 0.000 0.459 61 E N -0.286 119.813 120.200 -0.167 0.000 2.214 61 E HA 0.079 nan 4.350 nan 0.000 0.274 61 E C -1.029 175.286 176.600 -0.475 0.000 0.977 61 E CA -0.426 55.780 56.400 -0.322 0.000 0.827 61 E CB 1.044 30.551 29.700 -0.322 0.000 1.130 61 E HN 0.023 8.313 8.360 -0.116 0.000 0.394 62 K N 1.600 121.618 120.400 -0.637 0.000 2.427 62 K HA 0.321 nan 4.320 nan 0.000 0.252 62 K C -1.554 174.599 176.600 -0.745 0.000 0.931 62 K CA -0.532 55.437 56.287 -0.530 0.000 0.793 62 K CB 1.335 33.684 32.500 -0.251 0.000 1.211 62 K HN 0.269 8.144 8.250 -0.625 0.000 0.426 63 F N 0.899 120.864 119.950 0.025 0.000 2.646 63 F HA 0.224 nan 4.527 nan 0.000 0.162 63 F C 0.403 176.256 175.800 0.088 0.000 1.332 63 F CA -0.451 57.578 58.000 0.049 0.000 1.050 63 F CB -0.028 39.002 39.000 0.050 0.000 1.822 63 F HN 0.109 8.368 8.300 -0.068 0.000 0.490 64 H N 0.678 119.879 119.070 0.217 0.000 3.070 64 H HA 0.033 nan 4.556 nan 0.000 0.313 64 H C -1.098 174.272 175.328 0.070 0.000 0.997 64 H CA 1.766 57.879 56.048 0.108 0.000 1.438 64 H CB 0.339 30.155 29.762 0.089 0.000 1.455 64 H HN 0.035 8.601 8.280 0.475 0.000 0.575 65 Q N 6.789 126.414 119.800 -0.292 0.000 3.155 65 Q HA 0.146 nan 4.340 nan 0.000 0.274 65 Q C -1.514 174.338 176.000 -0.247 0.000 1.049 65 Q CA -1.068 54.624 55.803 -0.185 0.000 0.634 65 Q CB 1.408 30.087 28.738 -0.098 0.000 3.817 65 Q HN 0.430 8.406 8.270 -0.489 0.000 0.313 66 I N -2.432 118.059 120.570 -0.132 0.000 2.982 66 I HA 0.231 nan 4.170 nan 0.000 0.312 66 I C -0.862 175.204 176.117 -0.086 0.000 1.041 66 I CA -2.161 59.088 61.300 -0.085 0.000 1.053 66 I CB 1.523 39.528 38.000 0.008 0.000 1.248 66 I HN -0.044 8.110 8.210 -0.094 0.000 0.471 67 E N 1.748 121.923 120.200 -0.043 0.000 2.373 67 E HA -0.000 nan 4.350 nan 0.000 0.267 67 E C -0.252 176.212 176.600 -0.227 0.000 1.032 67 E CA 0.361 56.680 56.400 -0.134 0.000 0.889 67 E CB 0.631 30.270 29.700 -0.103 0.000 0.984 67 E HN 0.359 8.732 8.360 0.022 0.000 0.425 68 K N 0.565 120.746 120.400 -0.364 0.000 2.501 68 K HA 0.251 nan 4.320 nan 0.000 0.204 68 K C -0.914 175.399 176.600 -0.478 0.000 1.067 68 K CA -0.197 55.904 56.287 -0.310 0.000 1.060 68 K CB 0.602 33.023 32.500 -0.133 0.000 0.873 68 K HN 0.262 8.309 8.250 -0.337 0.000 0.540 69 E N -0.441 119.249 120.200 -0.851 0.000 2.343 69 E HA 0.087 nan 4.350 nan 0.000 0.278 69 E C -1.969 174.088 176.600 -0.905 0.000 0.910 69 E CA 0.159 56.189 56.400 -0.616 0.000 0.757 69 E CB 2.894 32.424 29.700 -0.283 0.000 1.218 69 E HN -0.364 7.355 8.360 -1.068 0.000 0.435 70 F N -0.014 119.942 119.950 0.010 0.000 2.591 70 F HA 0.332 nan 4.527 nan 0.000 0.309 70 F C 0.362 176.167 175.800 0.010 0.000 1.098 70 F CA -0.154 57.852 58.000 0.010 0.000 0.937 70 F CB 2.476 41.483 39.000 0.011 0.000 1.250 70 F HN 0.015 8.292 8.300 -0.038 0.000 0.447 71 S N 0.222 116.023 115.700 0.168 0.000 2.502 71 S HA -0.022 nan 4.470 nan 0.000 0.215 71 S C -0.086 174.570 174.600 0.093 0.000 1.009 71 S CA 0.416 58.678 58.200 0.103 0.000 0.908 71 S CB 0.497 63.735 63.200 0.064 0.000 0.801 71 S HN 0.420 8.823 8.310 0.155 0.000 0.505 72 E N 1.575 121.835 120.200 0.101 0.000 2.259 72 E HA 0.121 nan 4.350 nan 0.000 0.257 72 E C -1.581 175.042 176.600 0.038 0.000 0.998 72 E CA -1.298 55.137 56.400 0.058 0.000 0.866 72 E CB 1.626 31.353 29.700 0.046 0.000 1.220 72 E HN -0.592 7.853 8.360 0.142 0.000 0.415 73 V N 0.546 120.465 119.914 0.009 0.000 2.347 73 V HA 0.107 nan 4.120 nan 0.000 0.280 73 V C -0.808 175.263 176.094 -0.039 0.000 1.021 73 V CA -0.075 62.214 62.300 -0.019 0.000 0.847 73 V CB 0.619 32.435 31.823 -0.011 0.000 0.990 73 V HN 0.283 8.479 8.190 0.010 0.000 0.444 74 E N 5.153 125.305 120.200 -0.080 0.000 2.434 74 E HA 0.063 nan 4.350 nan 0.000 0.207 74 E C 0.133 176.685 176.600 -0.080 0.000 0.929 74 E CA -0.455 55.898 56.400 -0.078 0.000 1.001 74 E CB 1.012 30.649 29.700 -0.105 0.000 1.016 74 E HN 0.614 8.903 8.360 -0.118 0.000 0.502 75 G N -0.415 108.329 108.800 -0.093 0.000 2.503 75 G HA2 -0.429 nan 3.960 nan 0.000 0.235 75 G HA3 -0.429 nan 3.960 nan 0.000 0.235 75 G C -0.165 174.681 174.900 -0.089 0.000 1.179 75 G CA -0.337 44.717 45.100 -0.078 0.000 0.944 75 G HN -0.464 7.760 8.290 -0.111 0.000 0.580 76 R N 2.703 123.162 120.500 -0.069 0.000 2.115 76 R HA -0.354 nan 4.340 nan 0.000 0.239 76 R C 1.683 177.940 176.300 -0.071 0.000 1.133 76 R CA 2.952 59.013 56.100 -0.065 0.000 0.935 76 R CB -0.114 30.157 30.300 -0.049 0.000 0.853 76 R HN 0.341 8.576 8.270 -0.058 0.000 0.433 77 I N -2.280 118.248 120.570 -0.070 0.000 2.315 77 I HA -0.313 nan 4.170 nan 0.000 0.248 77 I C 1.051 177.099 176.117 -0.115 0.000 1.117 77 I CA 2.363 63.624 61.300 -0.066 0.000 1.404 77 I CB 0.020 37.992 38.000 -0.046 0.000 1.071 77 I HN -0.119 8.052 8.210 -0.065 0.000 0.419 78 Q N -0.198 119.481 119.800 -0.202 0.000 2.230 78 Q HA -0.346 nan 4.340 nan 0.000 0.202 78 Q C 2.203 178.031 176.000 -0.285 0.000 0.963 78 Q CA 3.344 58.905 55.803 -0.404 0.000 0.866 78 Q CB -0.333 28.066 28.738 -0.565 0.000 0.931 78 Q HN -0.335 7.807 8.270 -0.173 0.024 0.452 79 D N 0.575 120.880 120.400 -0.160 0.000 2.178 79 D HA -0.254 nan 4.640 nan 0.000 0.201 79 D C 2.401 178.689 176.300 -0.019 0.000 0.980 79 D CA 3.472 57.420 54.000 -0.086 0.000 0.842 79 D CB -0.285 40.464 40.800 -0.085 0.000 0.948 79 D HN 0.069 8.349 8.370 -0.149 0.000 0.472 80 L N -0.130 121.084 121.223 -0.016 0.000 2.131 80 L HA -0.194 nan 4.340 nan 0.000 0.206 80 L C 1.148 178.078 176.870 0.100 0.000 1.087 80 L CA 2.940 57.816 54.840 0.058 0.000 0.767 80 L CB -0.011 42.067 42.059 0.031 0.000 0.917 80 L HN -0.564 7.535 8.230 -0.052 0.100 0.441 81 E N -0.574 119.659 120.200 0.055 0.000 2.077 81 E HA -0.464 nan 4.350 nan 0.000 0.193 81 E C 2.585 179.294 176.600 0.181 0.000 0.989 81 E CA 3.737 60.213 56.400 0.126 0.000 0.800 81 E CB -0.392 29.417 29.700 0.183 0.000 0.746 81 E HN -0.108 8.245 8.360 -0.012 0.000 0.452 82 K N -1.014 119.486 120.400 0.166 0.000 2.057 82 K HA -0.292 nan 4.320 nan 0.000 0.206 82 K C 2.265 178.974 176.600 0.182 0.000 1.050 82 K CA 3.220 59.627 56.287 0.201 0.000 0.935 82 K CB 0.014 32.613 32.500 0.165 0.000 0.715 82 K HN -0.330 7.960 8.250 0.066 0.000 0.439 83 Y N 0.771 121.093 120.300 0.037 0.000 2.242 83 Y HA -0.391 nan 4.550 nan 0.000 0.291 83 Y C 1.930 177.849 175.900 0.031 0.000 1.137 83 Y CA 3.523 61.639 58.100 0.027 0.000 1.181 83 Y CB 0.086 38.552 38.460 0.009 0.000 0.989 83 Y HN -0.395 7.974 8.280 0.256 0.065 0.527 84 V N -0.511 119.449 119.914 0.076 0.000 2.287 84 V HA -0.565 nan 4.120 nan 0.000 0.248 84 V C 2.089 178.162 176.094 -0.036 0.000 1.053 84 V CA 4.653 66.946 62.300 -0.011 0.000 1.027 84 V CB -0.963 30.893 31.823 0.054 0.000 0.646 84 V HN 0.360 8.652 8.190 0.169 0.000 0.447 85 E N -1.098 119.113 120.200 0.019 0.000 2.072 85 E HA -0.363 nan 4.350 nan 0.000 0.191 85 E C 1.672 178.270 176.600 -0.003 0.000 0.985 85 E CA 2.818 59.231 56.400 0.022 0.000 0.801 85 E CB -0.396 29.334 29.700 0.050 0.000 0.750 85 E HN -0.575 7.822 8.360 0.062 0.000 0.452 86 D N -1.958 118.429 120.400 -0.021 0.000 2.144 86 D HA -0.193 nan 4.640 nan 0.000 0.200 86 D C 1.994 178.233 176.300 -0.102 0.000 0.978 86 D CA 3.391 57.371 54.000 -0.034 0.000 0.833 86 D CB 0.304 41.102 40.800 -0.003 0.000 0.961 86 D HN -0.043 8.329 8.370 0.003 0.000 0.470 87 T N -2.293 112.116 114.554 -0.242 0.000 2.995 87 T HA -0.194 nan 4.350 nan 0.000 0.269 87 T C 2.011 176.636 174.700 -0.126 0.000 1.091 87 T CA 3.271 65.218 62.100 -0.255 0.000 1.128 87 T CB -0.516 68.084 68.868 -0.446 0.000 0.891 87 T HN 0.052 8.098 8.240 -0.324 0.000 0.492 88 K N 2.562 122.925 120.400 -0.061 0.000 2.057 88 K HA -0.246 nan 4.320 nan 0.000 0.206 88 K C 1.761 178.430 176.600 0.114 0.000 1.050 88 K CA 3.196 59.504 56.287 0.036 0.000 0.935 88 K CB -0.114 32.436 32.500 0.084 0.000 0.715 88 K HN -0.338 7.758 8.250 -0.073 0.110 0.439 89 I N 0.090 120.712 120.570 0.086 0.000 2.226 89 I HA -0.579 nan 4.170 nan 0.000 0.245 89 I C 2.044 178.223 176.117 0.104 0.000 1.100 89 I CA 4.191 65.560 61.300 0.115 0.000 1.374 89 I CB -0.178 37.861 38.000 0.065 0.000 1.057 89 I HN 0.334 8.570 8.210 0.042 0.000 0.413 90 D N 0.159 120.585 120.400 0.042 0.000 2.144 90 D HA -0.248 nan 4.640 nan 0.000 0.199 90 D C 2.673 178.996 176.300 0.039 0.000 0.984 90 D CA 3.716 57.738 54.000 0.037 0.000 0.834 90 D CB -0.481 40.316 40.800 -0.004 0.000 0.955 90 D HN -0.246 8.131 8.370 0.010 0.000 0.465 91 L N -0.311 120.895 121.223 -0.028 0.000 2.056 91 L HA -0.349 nan 4.340 nan 0.000 0.207 91 L C 1.981 178.773 176.870 -0.130 0.000 1.078 91 L CA 3.103 57.867 54.840 -0.127 0.000 0.749 91 L CB -0.172 41.737 42.059 -0.250 0.000 0.901 91 L HN -0.710 7.418 8.230 -0.036 0.080 0.433 92 W N -1.399 119.919 121.300 0.031 0.000 2.425 92 W HA -0.403 nan 4.660 nan 0.000 0.277 92 W C 2.103 178.648 176.519 0.043 0.000 1.231 92 W CA 3.773 61.138 57.345 0.033 0.000 1.248 92 W CB -0.078 29.386 29.460 0.007 0.000 1.117 92 W HN 0.385 8.640 8.180 0.126 0.000 0.568 93 S N 0.026 115.872 115.700 0.244 0.000 2.387 93 S HA -0.333 nan 4.470 nan 0.000 0.226 93 S C 1.381 176.055 174.600 0.125 0.000 1.026 93 S CA 4.080 62.377 58.200 0.161 0.000 0.972 93 S CB -0.506 62.763 63.200 0.114 0.000 0.814 93 S HN 0.192 8.522 8.310 0.210 0.106 0.477 94 Y N 3.306 123.617 120.300 0.017 0.000 2.145 94 Y HA -0.488 nan 4.550 nan 0.000 0.286 94 Y C 0.965 176.860 175.900 -0.009 0.000 1.145 94 Y CA 4.006 62.098 58.100 -0.013 0.000 1.148 94 Y CB 0.146 38.575 38.460 -0.052 0.000 0.981 94 Y HN -0.027 8.388 8.280 0.224 0.000 0.507 95 N N -0.863 117.925 118.700 0.147 0.000 2.104 95 N HA -0.479 nan 4.740 nan 0.000 0.190 95 N C 2.315 177.848 175.510 0.039 0.000 1.024 95 N CA 3.026 56.114 53.050 0.064 0.000 0.853 95 N CB -0.841 37.660 38.487 0.024 0.000 1.008 95 N HN -0.144 8.355 8.380 0.197 0.000 0.424 96 A N -0.095 122.786 122.820 0.102 0.000 1.877 96 A HA -0.251 nan 4.320 nan 0.000 0.216 96 A C 2.041 179.613 177.584 -0.019 0.000 1.186 96 A CA 3.260 55.339 52.037 0.070 0.000 0.620 96 A CB -0.755 18.301 19.000 0.092 0.000 0.822 96 A HN -0.001 8.250 8.150 0.167 0.000 0.443 97 E N -0.942 119.213 120.200 -0.074 0.000 2.110 97 E HA -0.259 nan 4.350 nan 0.000 0.193 97 E C 2.270 178.761 176.600 -0.181 0.000 0.988 97 E CA 2.423 58.751 56.400 -0.120 0.000 0.804 97 E CB -0.078 29.540 29.700 -0.135 0.000 0.745 97 E HN -0.468 7.858 8.360 -0.057 0.000 0.458 98 L N -0.479 120.564 121.223 -0.299 0.000 2.131 98 L HA -0.128 nan 4.340 nan 0.000 0.206 98 L C 1.447 178.247 176.870 -0.117 0.000 1.087 98 L CA 2.768 57.452 54.840 -0.261 0.000 0.767 98 L CB -0.189 41.643 42.059 -0.379 0.000 0.917 98 L HN -0.122 7.869 8.230 -0.398 0.000 0.441 99 L N -0.180 120.999 121.223 -0.073 0.000 1.994 99 L HA -0.334 nan 4.340 nan 0.000 0.208 99 L C 1.540 178.403 176.870 -0.011 0.000 1.071 99 L CA 3.632 58.462 54.840 -0.017 0.000 0.745 99 L CB -0.597 41.475 42.059 0.022 0.000 0.892 99 L HN -0.074 8.026 8.230 -0.084 0.079 0.431 100 V N -4.953 114.953 119.914 -0.014 0.000 2.515 100 V HA -0.372 nan 4.120 nan 0.000 0.250 100 V C 1.535 177.624 176.094 -0.009 0.000 1.058 100 V CA 3.288 65.585 62.300 -0.004 0.000 1.064 100 V CB -1.663 30.157 31.823 -0.006 0.000 0.675 100 V HN -0.038 8.139 8.190 -0.022 0.000 0.461 101 A N 0.737 123.539 122.820 -0.030 0.000 1.877 101 A HA -0.336 nan 4.320 nan 0.000 0.216 101 A C 1.844 179.425 177.584 -0.006 0.000 1.186 101 A CA 3.190 55.211 52.037 -0.026 0.000 0.620 101 A CB -0.757 18.213 19.000 -0.051 0.000 0.822 101 A HN -0.591 7.520 8.150 -0.050 0.009 0.443 102 L N -2.121 119.097 121.223 -0.008 0.000 1.994 102 L HA -0.489 nan 4.340 nan 0.000 0.208 102 L C 2.478 179.376 176.870 0.048 0.000 1.071 102 L CA 3.181 58.027 54.840 0.011 0.000 0.745 102 L CB -0.573 41.483 42.059 -0.005 0.000 0.892 102 L HN 0.091 8.307 8.230 -0.024 0.000 0.431 103 E N -1.243 118.985 120.200 0.047 0.000 2.086 103 E HA -0.465 nan 4.350 nan 0.000 0.200 103 E C 2.895 179.559 176.600 0.106 0.000 1.012 103 E CA 3.240 59.693 56.400 0.088 0.000 0.812 103 E CB -0.657 29.080 29.700 0.062 0.000 0.743 103 E HN -0.097 8.278 8.360 0.024 0.000 0.453 104 N N -0.780 117.954 118.700 0.058 0.000 2.188 104 N HA -0.228 nan 4.740 nan 0.000 0.184 104 N C 2.364 177.900 175.510 0.043 0.000 1.018 104 N CA 2.742 55.815 53.050 0.039 0.000 0.858 104 N CB -0.385 38.111 38.487 0.014 0.000 0.989 104 N HN 0.061 8.450 8.380 0.039 0.014 0.426 105 Q N 0.522 120.354 119.800 0.053 0.000 2.084 105 Q HA -0.301 nan 4.340 nan 0.000 0.202 105 Q C 1.969 178.027 176.000 0.096 0.000 0.978 105 Q CA 3.122 58.958 55.803 0.055 0.000 0.844 105 Q CB -0.160 28.607 28.738 0.047 0.000 0.898 105 Q HN -0.289 8.011 8.270 0.049 0.000 0.426 106 H N -0.899 118.187 119.070 0.027 0.000 2.389 106 H HA -0.252 nan 4.556 nan 0.000 0.299 106 H C 2.070 177.433 175.328 0.058 0.000 1.081 106 H CA 3.913 59.988 56.048 0.045 0.000 1.345 106 H CB 0.633 30.419 29.762 0.040 0.000 1.393 106 H HN 0.096 8.424 8.280 0.199 0.071 0.520 107 T N 2.494 117.032 114.554 -0.026 0.000 2.777 107 T HA -0.266 nan 4.350 nan 0.000 0.266 107 T C 2.249 176.918 174.700 -0.052 0.000 1.040 107 T CA 5.431 67.486 62.100 -0.075 0.000 1.141 107 T CB -0.456 68.419 68.868 0.012 0.000 0.868 107 T HN 0.046 8.245 8.240 0.079 0.089 0.444 108 I N 1.426 121.985 120.570 -0.019 0.000 2.286 108 I HA -0.585 nan 4.170 nan 0.000 0.248 108 I C 1.299 177.424 176.117 0.014 0.000 1.115 108 I CA 4.534 65.828 61.300 -0.011 0.000 1.392 108 I CB -0.242 37.751 38.000 -0.012 0.000 1.065 108 I HN -0.070 8.139 8.210 -0.003 0.000 0.418 109 D N 0.179 120.595 120.400 0.026 0.000 2.149 109 D HA -0.176 nan 4.640 nan 0.000 0.201 109 D C 2.428 178.796 176.300 0.113 0.000 0.972 109 D CA 3.333 57.400 54.000 0.112 0.000 0.835 109 D CB -0.191 40.689 40.800 0.134 0.000 0.966 109 D HN -0.344 8.037 8.370 0.018 0.000 0.476 110 L N -0.700 120.481 121.223 -0.070 0.000 2.012 110 L HA -0.364 nan 4.340 nan 0.000 0.210 110 L C 1.563 178.417 176.870 -0.026 0.000 1.073 110 L CA 3.565 58.334 54.840 -0.117 0.000 0.748 110 L CB 0.062 41.931 42.059 -0.317 0.000 0.891 110 L HN 0.362 8.378 8.230 -0.178 0.108 0.431 111 T N -3.203 111.375 114.554 0.040 0.000 2.904 111 T HA -0.331 nan 4.350 nan 0.000 0.267 111 T C 1.832 176.606 174.700 0.124 0.000 1.059 111 T CA 4.047 66.243 62.100 0.161 0.000 1.137 111 T CB -1.038 67.930 68.868 0.167 0.000 0.879 111 T HN 0.078 8.325 8.240 0.011 0.000 0.467 112 D N 2.089 122.530 120.400 0.069 0.000 2.117 112 D HA -0.278 nan 4.640 nan 0.000 0.197 112 D C 1.615 177.883 176.300 -0.053 0.000 0.987 112 D CA 2.988 57.025 54.000 0.063 0.000 0.829 112 D CB -0.269 40.630 40.800 0.165 0.000 0.961 112 D HN -0.396 8.016 8.370 0.069 0.000 0.460 113 S N -0.232 115.348 115.700 -0.199 0.000 2.351 113 S HA -0.337 nan 4.470 nan 0.000 0.220 113 S C 2.198 176.545 174.600 -0.421 0.000 1.035 113 S CA 3.724 61.514 58.200 -0.683 0.000 1.031 113 S CB -0.060 62.780 63.200 -0.599 0.000 0.928 113 S HN 0.043 8.254 8.310 -0.036 0.077 0.433 114 E N 0.739 120.768 120.200 -0.286 0.000 2.130 114 E HA -0.398 nan 4.350 nan 0.000 0.196 114 E C 2.385 178.669 176.600 -0.526 0.000 0.998 114 E CA 2.601 58.773 56.400 -0.381 0.000 0.806 114 E CB -0.506 28.947 29.700 -0.411 0.000 0.738 114 E HN -0.423 7.823 8.360 -0.191 0.000 0.459 115 M N 0.045 119.401 119.600 -0.407 0.000 2.067 115 M HA -0.380 nan 4.480 nan 0.000 0.260 115 M C 1.703 177.924 176.300 -0.132 0.000 1.069 115 M CA 2.968 58.105 55.300 -0.271 0.000 1.117 115 M CB -0.127 32.448 32.600 -0.041 0.000 1.334 115 M HN -0.187 7.971 8.290 -0.209 0.007 0.407 116 N N -1.114 117.524 118.700 -0.104 0.000 2.149 116 N HA -0.395 nan 4.740 nan 0.000 0.188 116 N C 1.993 177.542 175.510 0.065 0.000 1.019 116 N CA 3.732 56.813 53.050 0.053 0.000 0.857 116 N CB 0.063 38.559 38.487 0.014 0.000 0.997 116 N HN -0.167 8.118 8.380 -0.157 0.000 0.426 117 K N -0.305 120.038 120.400 -0.096 0.000 2.097 117 K HA -0.376 nan 4.320 nan 0.000 0.206 117 K C 2.425 179.014 176.600 -0.019 0.000 1.049 117 K CA 3.301 59.546 56.287 -0.071 0.000 0.933 117 K CB -0.217 32.195 32.500 -0.147 0.000 0.717 117 K HN 0.060 8.089 8.250 -0.205 0.098 0.442 118 L N -0.094 121.091 121.223 -0.064 0.000 2.093 118 L HA -0.306 nan 4.340 nan 0.000 0.208 118 L C 1.271 178.193 176.870 0.086 0.000 1.085 118 L CA 2.854 57.672 54.840 -0.036 0.000 0.755 118 L CB -0.504 41.467 42.059 -0.147 0.000 0.904 118 L HN -0.282 7.776 8.230 -0.152 0.080 0.435 119 F N 0.392 120.373 119.950 0.051 0.000 2.075 119 F HA -0.511 nan 4.527 nan 0.000 0.297 119 F C 1.375 177.304 175.800 0.216 0.000 1.113 119 F CA 4.293 62.406 58.000 0.188 0.000 1.218 119 F CB 0.120 39.265 39.000 0.241 0.000 0.984 119 F HN -0.099 8.278 8.300 0.263 0.081 0.472 120 E N -1.611 118.763 120.200 0.289 0.000 2.118 120 E HA -0.448 nan 4.350 nan 0.000 0.195 120 E C 2.475 179.091 176.600 0.027 0.000 0.992 120 E CA 3.366 59.865 56.400 0.164 0.000 0.804 120 E CB -0.708 29.084 29.700 0.152 0.000 0.741 120 E HN 0.036 8.618 8.360 0.371 0.000 0.458 121 K N -0.007 120.402 120.400 0.016 0.000 2.025 121 K HA -0.275 nan 4.320 nan 0.000 0.207 121 K C 2.428 178.990 176.600 -0.063 0.000 1.049 121 K CA 3.442 59.721 56.287 -0.014 0.000 0.933 121 K CB -0.052 32.450 32.500 0.004 0.000 0.714 121 K HN 0.036 8.294 8.250 0.044 0.018 0.438 122 T N 2.122 116.629 114.554 -0.078 0.000 2.746 122 T HA -0.267 nan 4.350 nan 0.000 0.267 122 T C 1.908 176.317 174.700 -0.485 0.000 1.039 122 T CA 4.472 66.456 62.100 -0.194 0.000 1.142 122 T CB -0.772 68.075 68.868 -0.035 0.000 0.866 122 T HN -0.023 8.203 8.240 -0.023 0.000 0.444 123 R N 1.506 121.724 120.500 -0.471 0.000 2.097 123 R HA -0.465 nan 4.340 nan 0.000 0.236 123 R C 1.910 178.043 176.300 -0.279 0.000 1.135 123 R CA 3.697 59.522 56.100 -0.458 0.000 0.934 123 R CB -0.080 30.165 30.300 -0.091 0.000 0.846 123 R HN -0.025 8.060 8.270 -0.308 0.000 0.431 124 R N -3.046 117.363 120.500 -0.151 0.000 2.117 124 R HA -0.397 nan 4.340 nan 0.000 0.243 124 R C 1.583 177.814 176.300 -0.115 0.000 1.143 124 R CA 3.042 59.082 56.100 -0.099 0.000 0.968 124 R CB -0.285 29.982 30.300 -0.056 0.000 0.863 124 R HN -0.259 7.938 8.270 -0.121 0.000 0.444 125 Q N -2.277 117.443 119.800 -0.133 0.000 2.079 125 Q HA -0.226 nan 4.340 nan 0.000 0.200 125 Q C 1.624 177.598 176.000 -0.045 0.000 0.974 125 Q CA 2.504 58.263 55.803 -0.073 0.000 0.840 125 Q CB 0.111 28.797 28.738 -0.085 0.000 0.898 125 Q HN -0.720 7.437 8.270 -0.161 0.016 0.430 126 L N -3.889 117.193 121.223 -0.236 0.000 2.362 126 L HA -0.227 nan 4.340 nan 0.000 0.219 126 L C 0.689 177.558 176.870 -0.002 0.000 1.134 126 L CA 1.117 55.825 54.840 -0.220 0.000 0.807 126 L CB -0.125 41.638 42.059 -0.494 0.000 0.927 126 L HN -0.436 7.582 8.230 -0.354 0.000 0.447 127 R N -3.444 117.022 120.500 -0.057 0.000 3.726 127 R HA -0.527 nan 4.340 nan 0.000 0.510 127 R C 1.389 177.723 176.300 0.056 0.000 0.241 127 R CA 2.268 58.350 56.100 -0.030 0.000 1.592 127 R CB -1.530 28.698 30.300 -0.119 0.000 0.955 127 R HN -0.663 7.504 8.270 -0.120 0.031 0.585 128 E N 0.762 121.043 120.200 0.134 0.000 2.512 128 E HA -0.036 nan 4.350 nan 0.000 0.195 128 E C 1.093 177.761 176.600 0.113 0.000 1.083 128 E CA 1.257 57.734 56.400 0.127 0.000 0.873 128 E CB -0.578 29.219 29.700 0.162 0.000 0.897 128 E HN 0.477 8.951 8.360 0.191 0.000 0.514 129 N N -1.446 117.356 118.700 0.170 0.000 2.280 129 N HA 0.041 nan 4.740 nan 0.000 0.192 129 N C -1.553 174.077 175.510 0.200 0.000 1.109 129 N CA 0.118 53.301 53.050 0.222 0.000 0.855 129 N CB 0.675 39.392 38.487 0.383 0.000 0.974 129 N HN -0.236 8.162 8.380 0.179 0.090 0.482 130 A N -2.236 120.664 122.820 0.133 0.000 2.566 130 A HA 0.624 nan 4.320 nan 0.000 0.292 130 A C -2.094 175.628 177.584 0.229 0.000 1.112 130 A CA -0.922 51.220 52.037 0.175 0.000 0.707 130 A CB 2.823 21.810 19.000 -0.022 0.000 1.302 130 A HN -0.911 7.244 8.150 0.088 0.048 0.409 131 E N -0.821 119.574 120.200 0.325 0.000 2.266 131 E HA 0.242 nan 4.350 nan 0.000 0.268 131 E C -1.280 175.503 176.600 0.304 0.000 0.879 131 E CA -1.530 55.050 56.400 0.300 0.000 0.762 131 E CB 3.787 33.686 29.700 0.332 0.000 1.199 131 E HN 0.166 8.703 8.360 0.296 0.000 0.422 132 E N 5.993 126.355 120.200 0.271 0.000 2.166 132 E HA -0.045 nan 4.350 nan 0.000 0.279 132 E C 0.065 176.700 176.600 0.057 0.000 1.095 132 E CA 0.139 56.630 56.400 0.152 0.000 0.888 132 E CB 0.007 29.804 29.700 0.162 0.000 1.041 132 E HN 0.572 9.077 8.360 0.241 0.000 0.414 133 M N 6.743 126.349 119.600 0.011 0.000 2.686 133 M HA -0.129 nan 4.480 nan 0.000 0.246 133 M C 0.511 176.797 176.300 -0.023 0.000 1.096 133 M CA 1.127 56.431 55.300 0.006 0.000 1.076 133 M CB 0.033 32.636 32.600 0.004 0.000 1.504 133 M HN 0.653 8.932 8.290 -0.019 0.000 0.524 134 G N -2.174 106.583 108.800 -0.071 0.000 2.162 134 G HA2 -0.402 nan 3.960 nan 0.000 0.260 134 G HA3 -0.402 nan 3.960 nan 0.000 0.260 134 G C -0.480 174.367 174.900 -0.089 0.000 0.976 134 G CA 0.534 45.562 45.100 -0.121 0.000 0.655 134 G HN 0.388 8.546 8.290 -0.079 0.085 0.533 135 N N -1.180 117.498 118.700 -0.036 0.000 2.365 135 N HA 0.062 nan 4.740 nan 0.000 0.257 135 N C 0.619 176.190 175.510 0.101 0.000 1.287 135 N CA -2.234 50.847 53.050 0.051 0.000 0.882 135 N CB -0.182 38.331 38.487 0.045 0.000 1.250 135 N HN -0.478 7.817 8.380 -0.044 0.058 0.507 136 G N -0.849 107.986 108.800 0.058 0.000 2.184 136 G HA2 -0.394 nan 3.960 nan 0.000 0.264 136 G HA3 -0.394 nan 3.960 nan 0.000 0.264 136 G C -0.489 174.501 174.900 0.150 0.000 0.975 136 G CA 0.919 46.128 45.100 0.183 0.000 0.642 136 G HN -0.160 7.994 8.290 -0.130 0.059 0.536 137 C N 1.459 120.763 119.300 0.007 0.000 2.351 137 C HA 0.322 nan 4.460 nan 0.000 0.326 137 C C -1.067 173.824 174.990 -0.166 0.000 1.272 137 C CA -0.768 58.238 59.018 -0.021 0.000 1.650 137 C CB 0.408 28.179 27.740 0.052 0.000 2.257 137 C HN -0.369 8.074 8.230 -0.001 -0.215 0.505 138 F N 2.427 122.434 119.950 0.095 0.000 2.404 138 F HA 0.231 nan 4.527 nan 0.000 0.345 138 F C -0.835 174.933 175.800 -0.054 0.000 1.110 138 F CA -0.686 57.320 58.000 0.011 0.000 1.130 138 F CB 1.163 40.128 39.000 -0.059 0.000 1.129 138 F HN 0.375 8.749 8.300 0.122 0.000 0.500 139 K N 4.900 125.346 120.400 0.077 0.000 2.284 139 K HA 0.194 nan 4.320 nan 0.000 0.287 139 K C -1.277 175.176 176.600 -0.246 0.000 1.081 139 K CA -0.890 55.306 56.287 -0.153 0.000 0.910 139 K CB 0.161 32.498 32.500 -0.271 0.000 1.088 139 K HN 0.716 9.044 8.250 0.130 0.000 0.478 140 I N 6.978 127.390 120.570 -0.264 0.000 2.371 140 I HA 0.047 nan 4.170 nan 0.000 0.290 140 I C 0.271 176.159 176.117 -0.382 0.000 1.028 140 I CA -0.041 61.078 61.300 -0.302 0.000 1.345 140 I CB 0.680 38.446 38.000 -0.391 0.000 1.407 140 I HN 0.362 8.437 8.210 -0.225 0.000 0.501 141 Y N 9.586 129.785 120.300 -0.169 0.000 2.928 141 Y HA -0.041 nan 4.550 nan 0.000 0.390 141 Y C -2.136 173.768 175.900 0.008 0.000 1.101 141 Y CA -0.761 57.292 58.100 -0.079 0.000 1.777 141 Y CB -1.432 36.999 38.460 -0.048 0.000 1.720 141 Y HN 0.408 8.761 8.280 0.121 0.000 0.484 142 H N -6.696 112.415 119.070 0.068 0.000 2.987 142 H HA 0.173 nan 4.556 nan 0.000 0.316 142 H C -2.117 173.225 175.328 0.024 0.000 1.380 142 H CA -1.679 54.414 56.048 0.074 0.000 1.160 142 H CB 1.657 31.485 29.762 0.110 0.000 1.865 142 H HN -0.742 7.321 8.280 -0.268 0.056 0.521 143 K N 0.609 121.185 120.400 0.293 0.000 2.412 143 K HA -0.085 nan 4.320 nan 0.000 0.284 143 K C -0.941 175.790 176.600 0.218 0.000 1.046 143 K CA 0.290 56.685 56.287 0.181 0.000 0.999 143 K CB 0.173 32.772 32.500 0.164 0.000 0.941 143 K HN -0.035 8.840 8.250 0.331 -0.426 0.474 144 c N 7.373 125.998 118.600 0.042 0.000 2.534 144 c HA 0.289 nan 4.570 nan 0.000 0.309 144 c C -1.198 172.901 174.090 0.014 0.000 1.072 144 c CA -2.244 54.092 56.329 0.012 0.000 1.441 144 c CB 0.943 43.341 42.510 -0.186 0.000 1.906 144 c HN 0.422 8.644 8.230 -0.015 0.000 0.429 145 D N 7.273 127.709 120.400 0.060 0.000 2.380 145 D HA -0.083 nan 4.640 nan 0.000 0.254 145 D C 0.727 177.036 176.300 0.015 0.000 1.288 145 D CA -0.599 53.429 54.000 0.047 0.000 1.008 145 D CB 0.953 41.789 40.800 0.060 0.000 1.099 145 D HN 0.078 8.510 8.370 0.104 0.000 0.537 146 N N -0.693 118.022 118.700 0.026 0.000 2.205 146 N HA -0.372 nan 4.740 nan 0.000 0.186 146 N C 2.108 177.601 175.510 -0.029 0.000 1.015 146 N CA 3.134 56.186 53.050 0.002 0.000 0.862 146 N CB -0.267 38.246 38.487 0.044 0.000 0.986 146 N HN 0.229 8.980 8.380 0.043 -0.346 0.429 147 A N -0.089 122.735 122.820 0.006 0.000 1.970 147 A HA -0.064 nan 4.320 nan 0.000 0.216 147 A C 1.879 179.476 177.584 0.022 0.000 1.170 147 A CA 2.673 54.717 52.037 0.011 0.000 0.645 147 A CB -0.800 18.218 19.000 0.031 0.000 0.816 147 A HN -0.227 8.113 8.150 0.025 -0.175 0.447 148 c N -0.253 118.376 118.600 0.047 0.000 2.442 148 c HA -0.300 nan 4.570 nan 0.000 0.279 148 c C 2.244 176.317 174.090 -0.028 0.000 1.237 148 c CA 3.581 59.963 56.329 0.089 0.000 1.722 148 c CB -1.320 41.255 42.510 0.108 0.000 2.056 148 c HN -0.398 8.136 8.230 0.054 -0.272 0.469 149 I N 0.800 121.271 120.570 -0.166 0.000 2.194 149 I HA -0.519 nan 4.170 nan 0.000 0.246 149 I C 2.139 178.080 176.117 -0.294 0.000 1.093 149 I CA 2.948 64.042 61.300 -0.343 0.000 1.355 149 I CB -1.736 35.852 38.000 -0.688 0.000 1.046 149 I HN 0.167 8.288 8.210 -0.147 0.000 0.413 150 E N -0.335 119.752 120.200 -0.188 0.000 2.077 150 E HA -0.330 nan 4.350 nan 0.000 0.193 150 E C 2.574 179.115 176.600 -0.098 0.000 0.989 150 E CA 2.845 59.166 56.400 -0.132 0.000 0.800 150 E CB -0.670 28.994 29.700 -0.060 0.000 0.746 150 E HN 0.045 8.313 8.360 -0.153 0.000 0.452 151 S N -0.379 115.303 115.700 -0.031 0.000 2.402 151 S HA -0.225 nan 4.470 nan 0.000 0.229 151 S C 2.373 176.983 174.600 0.016 0.000 1.021 151 S CA 3.715 61.934 58.200 0.031 0.000 0.974 151 S CB -0.617 62.656 63.200 0.121 0.000 0.800 151 S HN -0.077 8.139 8.310 -0.012 0.087 0.484 152 I N 2.992 123.512 120.570 -0.083 0.000 2.202 152 I HA -0.435 nan 4.170 nan 0.000 0.242 152 I C 2.623 178.577 176.117 -0.272 0.000 1.091 152 I CA 3.570 64.740 61.300 -0.217 0.000 1.368 152 I CB -0.359 37.392 38.000 -0.416 0.000 1.058 152 I HN -0.379 7.755 8.210 -0.104 0.014 0.410 153 R N -0.254 120.002 120.500 -0.407 0.000 2.070 153 R HA -0.384 nan 4.340 nan 0.000 0.233 153 R C 1.653 177.863 176.300 -0.150 0.000 1.137 153 R CA 3.443 59.251 56.100 -0.486 0.000 0.945 153 R CB -0.145 29.863 30.300 -0.486 0.000 0.845 153 R HN -0.085 7.956 8.270 -0.382 0.000 0.430 154 N N -4.219 114.429 118.700 -0.087 0.000 2.434 154 N HA -0.087 nan 4.740 nan 0.000 0.196 154 N C 0.257 175.767 175.510 0.000 0.000 1.183 154 N CA -0.622 52.416 53.050 -0.018 0.000 0.849 154 N CB -0.439 38.042 38.487 -0.010 0.000 0.992 154 N HN -0.224 8.092 8.380 -0.107 0.000 0.460 155 G N -2.235 106.563 108.800 -0.004 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 0.146 175.072 174.900 0.043 0.000 1.008 155 G CA 0.530 45.643 45.100 0.022 0.000 0.724 155 G HN -0.343 7.736 8.290 -0.037 0.189 0.514 156 T N -5.248 109.340 114.554 0.055 0.000 3.129 156 T HA 0.090 nan 4.350 nan 0.000 0.267 156 T C -0.350 174.409 174.700 0.099 0.000 1.018 156 T CA -1.573 60.562 62.100 0.059 0.000 0.903 156 T CB 0.613 69.501 68.868 0.033 0.000 1.067 156 T HN -0.194 8.228 8.240 0.049 -0.153 0.549 157 Y N 4.076 124.380 120.300 0.007 0.000 2.650 157 Y HA -0.280 nan 4.550 nan 0.000 0.331 157 Y C -1.163 174.790 175.900 0.089 0.000 1.165 157 Y CA 0.862 58.989 58.100 0.045 0.000 1.473 157 Y CB 0.479 38.942 38.460 0.005 0.000 1.224 157 Y HN -0.744 7.604 8.280 0.213 0.060 0.533 158 D N 8.071 128.286 120.400 -0.308 0.000 2.396 158 D HA 0.069 nan 4.640 nan 0.000 0.225 158 D C -0.161 175.885 176.300 -0.423 0.000 1.121 158 D CA -1.839 52.016 54.000 -0.243 0.000 0.853 158 D CB 0.911 41.598 40.800 -0.189 0.000 1.043 158 D HN 0.162 8.376 8.370 -0.262 0.000 0.500 159 H N 3.060 121.956 119.070 -0.290 0.000 2.456 159 H HA -0.200 nan 4.556 nan 0.000 0.296 159 H C 1.835 177.128 175.328 -0.058 0.000 1.079 159 H CA 2.192 58.175 56.048 -0.107 0.000 1.322 159 H CB 0.171 30.011 29.762 0.131 0.000 1.388 159 H HN 0.373 8.785 8.280 0.220 0.000 0.538 160 D N 0.191 120.139 120.400 -0.753 0.000 2.117 160 D HA -0.250 nan 4.640 nan 0.000 0.197 160 D C 2.580 178.639 176.300 -0.402 0.000 0.987 160 D CA 3.676 57.296 54.000 -0.633 0.000 0.829 160 D CB -0.043 40.505 40.800 -0.421 0.000 0.961 160 D HN -0.076 8.265 8.370 -0.490 -0.265 0.460 161 V N -1.585 118.065 119.914 -0.439 0.000 2.527 161 V HA -0.276 nan 4.120 nan 0.000 0.255 161 V C 0.993 176.643 176.094 -0.741 0.000 1.081 161 V CA 2.653 64.584 62.300 -0.616 0.000 1.092 161 V CB -0.359 30.966 31.823 -0.830 0.000 0.673 161 V HN -0.401 7.545 8.190 -0.407 0.000 0.470 162 Y N -7.429 112.659 120.300 -0.354 0.000 2.641 162 Y HA 0.316 nan 4.550 nan 0.000 0.248 162 Y C 0.098 175.888 175.900 -0.185 0.000 1.170 162 Y CA -1.822 56.062 58.100 -0.360 0.000 1.201 162 Y CB -0.030 37.943 38.460 -0.811 0.000 1.232 162 Y HN -0.535 7.461 8.280 -0.210 0.157 0.537 163 R N 2.331 122.805 120.500 -0.044 0.000 2.081 163 R HA -0.421 nan 4.340 nan 0.000 0.235 163 R C 1.224 177.543 176.300 0.033 0.000 1.131 163 R CA 4.665 60.771 56.100 0.009 0.000 0.960 163 R CB -0.290 29.963 30.300 -0.078 0.000 0.856 163 R HN -0.001 8.048 8.270 -0.160 0.125 0.436 164 D N -2.381 118.018 120.400 -0.002 0.000 2.117 164 D HA -0.244 nan 4.640 nan 0.000 0.198 164 D C 1.845 178.170 176.300 0.042 0.000 0.982 164 D CA 4.055 58.065 54.000 0.017 0.000 0.828 164 D CB -0.594 40.202 40.800 -0.007 0.000 0.967 164 D HN 0.152 8.495 8.370 -0.046 0.000 0.464 165 E N 1.072 121.302 120.200 0.050 0.000 2.051 165 E HA -0.299 nan 4.350 nan 0.000 0.192 165 E C 1.638 178.314 176.600 0.128 0.000 0.991 165 E CA 2.775 59.230 56.400 0.091 0.000 0.799 165 E CB -0.016 29.758 29.700 0.124 0.000 0.748 165 E HN -0.243 8.131 8.360 0.024 0.000 0.449 166 A N -0.279 122.641 122.820 0.166 0.000 1.877 166 A HA -0.246 nan 4.320 nan 0.000 0.216 166 A C 2.303 179.900 177.584 0.021 0.000 1.186 166 A CA 3.196 55.338 52.037 0.175 0.000 0.620 166 A CB -0.653 18.493 19.000 0.244 0.000 0.822 166 A HN 0.163 8.412 8.150 0.166 0.000 0.443 167 L N -2.688 118.549 121.223 0.024 0.000 2.131 167 L HA -0.492 nan 4.340 nan 0.000 0.210 167 L C 2.254 179.132 176.870 0.013 0.000 1.092 167 L CA 2.874 57.714 54.840 0.000 0.000 0.759 167 L CB -0.698 41.427 42.059 0.110 0.000 0.903 167 L HN 0.294 8.458 8.230 0.064 0.105 0.435 168 N N -0.304 118.418 118.700 0.037 0.000 2.080 168 N HA -0.348 nan 4.740 nan 0.000 0.189 168 N C 1.964 177.485 175.510 0.018 0.000 1.036 168 N CA 3.725 56.802 53.050 0.045 0.000 0.846 168 N CB 0.002 38.520 38.487 0.051 0.000 1.015 168 N HN -0.052 8.358 8.380 0.049 0.000 0.423 169 N N -1.095 117.616 118.700 0.018 0.000 2.149 169 N HA -0.357 nan 4.740 nan 0.000 0.188 169 N C 1.234 176.685 175.510 -0.098 0.000 1.019 169 N CA 3.073 56.146 53.050 0.038 0.000 0.857 169 N CB 0.103 38.681 38.487 0.153 0.000 0.997 169 N HN -0.359 8.046 8.380 0.042 0.000 0.426 170 R N -2.679 117.601 120.500 -0.365 0.000 2.066 170 R HA -0.097 nan 4.340 nan 0.000 0.224 170 R C 1.330 177.281 176.300 -0.582 0.000 1.122 170 R CA 2.419 58.005 56.100 -0.857 0.000 0.974 170 R CB 0.732 30.297 30.300 -1.225 0.000 0.871 170 R HN -0.301 7.774 8.270 -0.279 0.028 0.435 171 F N -3.161 116.705 119.950 -0.139 0.000 2.304 171 F HA 0.113 nan 4.527 nan 0.000 0.267 171 F C 1.443 177.220 175.800 -0.040 0.000 1.062 171 F CA 0.855 58.808 58.000 -0.078 0.000 1.112 171 F CB 0.007 38.974 39.000 -0.055 0.000 1.118 171 F HN -0.338 7.823 8.300 -0.231 0.000 0.575 172 Q N -1.886 118.029 119.800 0.191 0.000 2.135 172 Q HA -0.483 nan 4.340 nan 0.000 0.218 172 Q C 2.432 178.478 176.000 0.078 0.000 1.058 172 Q CA 2.732 58.599 55.803 0.106 0.000 0.926 172 Q CB 0.092 28.875 28.738 0.077 0.000 1.065 172 Q HN -0.381 8.019 8.270 0.217 0.000 0.433 173 I N -2.701 117.907 120.570 0.063 0.000 4.763 173 I HA -0.485 nan 4.170 nan 0.000 0.060 173 I C 0.787 176.933 176.117 0.048 0.000 0.639 173 I CA 2.713 64.045 61.300 0.053 0.000 0.478 173 I CB -0.640 37.393 38.000 0.055 0.000 0.466 173 I HN -0.275 7.970 8.210 0.058 0.000 0.169 174 K N -2.338 118.091 120.400 0.048 0.000 2.887 174 K HA 0.202 nan 4.320 nan 0.000 0.165 174 K C -0.286 176.335 176.600 0.036 0.000 1.121 174 K CA -0.081 56.228 56.287 0.038 0.000 1.128 174 K CB 1.034 33.554 32.500 0.034 0.000 0.763 174 K HN 0.304 8.587 8.250 0.055 0.000 0.422 175 G N 0.000 108.825 108.800 0.042 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 45.122 45.100 0.036 0.000 0.502 175 G HN 0.000 8.321 8.290 0.052 0.000 0.925