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 1otg_1_B DATA FIRST_RESID 2 DATA SEQUENCE PHFIVECSDN IREEADLPGL FAKVNPTLAA TGIFPLAGIR SRVHWVDTWQ DATA SEQUENCE MADGQHDYAF VHMTLKIGAG RSLESRQQAG EMLFELIKTH FAALMESRLL DATA SEQUENCE ALSFEIEELH PTLNFKQNNV HALFK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.002 177.300 -0.496 0.000 1.155 2 P CA 0.000 62.922 63.100 -0.296 0.000 0.800 2 P CB 0.000 31.461 31.700 -0.399 0.000 0.726 3 H N 0.462 119.510 119.070 -0.036 0.000 2.646 3 H HA 0.397 4.953 4.556 -0.001 0.000 0.328 3 H C -1.353 174.003 175.328 0.046 0.000 0.998 3 H CA -0.297 55.744 56.048 -0.012 0.000 1.225 3 H CB 1.938 31.697 29.762 -0.006 0.000 1.457 3 H HN 0.313 nan 8.280 nan 0.000 0.505 4 F N 5.036 124.937 119.950 -0.082 0.000 2.325 4 F HA 0.408 4.934 4.527 -0.001 0.000 0.369 4 F C -0.828 174.925 175.800 -0.080 0.000 1.095 4 F CA -0.851 57.098 58.000 -0.085 0.000 1.082 4 F CB 0.172 39.079 39.000 -0.154 0.000 1.289 4 F HN 0.350 nan 8.300 nan 0.000 0.462 5 I N 6.829 127.217 120.570 -0.305 0.000 2.354 5 I HA 0.444 4.614 4.170 -0.001 0.000 0.292 5 I C -0.830 175.077 176.117 -0.350 0.000 0.989 5 I CA -0.949 60.210 61.300 -0.234 0.000 1.188 5 I CB 1.557 39.529 38.000 -0.046 0.000 1.342 5 I HN 0.181 nan 8.210 nan 0.000 0.457 6 V N 5.269 125.012 119.914 -0.285 0.000 2.581 6 V HA 0.426 4.545 4.120 -0.001 0.000 0.303 6 V C -0.249 175.761 176.094 -0.141 0.000 1.041 6 V CA -0.749 61.400 62.300 -0.252 0.000 0.907 6 V CB 1.937 33.620 31.823 -0.235 0.000 0.994 6 V HN 0.674 nan 8.190 nan 0.000 0.442 7 E N 1.840 121.986 120.200 -0.090 0.000 2.165 7 E HA 0.527 4.876 4.350 -0.001 0.000 0.266 7 E C -1.385 175.065 176.600 -0.251 0.000 0.889 7 E CA -0.330 56.037 56.400 -0.056 0.000 0.756 7 E CB 1.986 31.767 29.700 0.134 0.000 1.131 7 E HN 0.706 nan 8.360 nan 0.000 0.411 8 C N 3.206 122.292 119.300 -0.356 0.000 2.441 8 C HA 0.427 4.887 4.460 -0.001 0.000 0.318 8 C C 0.109 174.836 174.990 -0.438 0.000 1.222 8 C CA -0.586 58.172 59.018 -0.433 0.000 1.474 8 C CB 0.232 27.825 27.740 -0.246 0.000 2.125 8 C HN 0.878 nan 8.230 nan 0.000 0.479 9 S N 3.336 118.490 115.700 -0.910 0.000 2.549 9 S HA 0.116 4.586 4.470 -0.001 0.000 0.283 9 S C 0.755 175.089 174.600 -0.442 0.000 1.320 9 S CA 0.050 57.628 58.200 -1.036 0.000 1.058 9 S CB 0.989 63.097 63.200 -1.821 0.000 0.882 9 S HN 0.868 nan 8.310 nan 0.000 0.498 10 D N 1.194 121.464 120.400 -0.217 0.000 2.363 10 D HA -0.131 4.508 4.640 -0.001 0.000 0.226 10 D C 0.958 177.265 176.300 0.011 0.000 1.020 10 D CA 0.229 54.218 54.000 -0.018 0.000 0.892 10 D CB -0.547 40.274 40.800 0.035 0.000 0.900 10 D HN 0.602 nan 8.370 nan 0.000 0.531 11 N N 1.436 120.170 118.700 0.057 0.000 2.459 11 N HA -0.138 4.602 4.740 -0.001 0.000 0.181 11 N C 1.584 177.119 175.510 0.043 0.000 1.046 11 N CA 0.848 53.984 53.050 0.144 0.000 0.904 11 N CB -0.594 38.071 38.487 0.297 0.000 0.964 11 N HN 0.612 nan 8.380 nan 0.000 0.444 12 I N -4.116 116.451 120.570 -0.004 0.000 3.833 12 I HA 0.349 4.518 4.170 -0.001 0.000 0.328 12 I C 1.585 177.716 176.117 0.024 0.000 1.554 12 I CA -0.636 60.678 61.300 0.024 0.000 1.116 12 I CB 0.367 38.394 38.000 0.046 0.000 1.182 12 I HN -0.158 nan 8.210 nan 0.000 0.459 13 R N 2.018 122.474 120.500 -0.074 0.000 2.113 13 R HA -0.176 4.164 4.340 -0.001 0.000 0.244 13 R C 1.661 177.856 176.300 -0.174 0.000 1.142 13 R CA 2.373 58.307 56.100 -0.277 0.000 0.953 13 R CB 0.073 30.022 30.300 -0.585 0.000 0.860 13 R HN 0.525 nan 8.270 nan 0.000 0.438 14 E N -0.126 120.005 120.200 -0.115 0.000 2.190 14 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 14 E C 1.878 178.470 176.600 -0.012 0.000 0.978 14 E CA 0.766 57.127 56.400 -0.066 0.000 0.839 14 E CB 0.019 29.680 29.700 -0.065 0.000 0.787 14 E HN 0.404 nan 8.360 nan 0.000 0.473 15 E N 1.655 121.859 120.200 0.006 0.000 2.153 15 E HA -0.090 4.260 4.350 -0.001 0.000 0.194 15 E C 1.946 178.578 176.600 0.055 0.000 0.988 15 E CA 1.132 57.544 56.400 0.020 0.000 0.811 15 E CB -0.349 29.373 29.700 0.037 0.000 0.746 15 E HN 0.243 nan 8.360 nan 0.000 0.466 16 A N 1.226 124.128 122.820 0.137 0.000 2.019 16 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 16 A C 0.651 178.332 177.584 0.163 0.000 1.164 16 A CA 1.138 53.333 52.037 0.263 0.000 0.644 16 A CB -0.547 18.679 19.000 0.377 0.000 0.805 16 A HN 0.280 nan 8.150 nan 0.000 0.449 17 D N -1.462 118.994 120.400 0.093 0.000 2.890 17 D HA -0.160 4.479 4.640 -0.001 0.000 0.226 17 D C 0.473 176.748 176.300 -0.042 0.000 1.207 17 D CA 0.718 54.746 54.000 0.046 0.000 0.764 17 D CB -1.401 39.410 40.800 0.018 0.000 0.948 17 D HN 0.440 nan 8.370 nan 0.000 0.404 18 L N 1.004 122.142 121.223 -0.142 0.000 2.056 18 L HA -0.031 4.308 4.340 -0.001 0.000 0.207 18 L C -0.414 175.958 176.870 -0.830 0.000 1.078 18 L CA 1.060 55.564 54.840 -0.560 0.000 0.749 18 L CB -1.240 40.541 42.059 -0.463 0.000 0.901 18 L HN 0.314 nan 8.230 nan 0.000 0.433 19 P HA -0.130 nan 4.420 nan 0.000 0.218 19 P C 1.555 178.765 177.300 -0.150 0.000 1.148 19 P CA 1.633 64.605 63.100 -0.213 0.000 0.822 19 P CB -0.138 31.534 31.700 -0.047 0.000 0.784 20 G N -0.231 108.478 108.800 -0.151 0.000 2.394 20 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.214 20 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.214 20 G C 1.491 176.270 174.900 -0.202 0.000 1.176 20 G CA 0.143 45.205 45.100 -0.063 0.000 0.786 20 G HN 0.216 nan 8.290 nan 0.000 0.533 21 L N -0.363 120.526 121.223 -0.558 0.000 2.046 21 L HA -0.014 4.326 4.340 -0.001 0.000 0.208 21 L C 2.681 179.454 176.870 -0.162 0.000 1.077 21 L CA 1.340 55.793 54.840 -0.645 0.000 0.747 21 L CB -0.339 41.240 42.059 -0.800 0.000 0.896 21 L HN 0.153 nan 8.230 nan 0.000 0.432 22 F N 0.295 120.160 119.950 -0.141 0.000 2.171 22 F HA -0.124 4.403 4.527 -0.001 0.000 0.300 22 F C 2.736 178.475 175.800 -0.103 0.000 1.090 22 F CA 0.686 58.633 58.000 -0.087 0.000 1.293 22 F CB -1.606 37.378 39.000 -0.026 0.000 1.013 22 F HN 0.107 nan 8.300 nan 0.000 0.486 23 A N -0.116 122.758 122.820 0.090 0.000 1.940 23 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 23 A C 2.288 179.865 177.584 -0.011 0.000 1.176 23 A CA 1.862 53.917 52.037 0.030 0.000 0.631 23 A CB -0.597 18.410 19.000 0.012 0.000 0.814 23 A HN 0.353 nan 8.150 nan 0.000 0.446 24 K N -0.922 119.452 120.400 -0.043 0.000 2.067 24 K HA 0.072 4.392 4.320 -0.001 0.000 0.203 24 K C 1.884 178.422 176.600 -0.102 0.000 1.048 24 K CA 0.964 57.210 56.287 -0.069 0.000 0.954 24 K CB -0.260 32.190 32.500 -0.084 0.000 0.737 24 K HN 0.222 nan 8.250 nan 0.000 0.444 25 V N 2.388 122.217 119.914 -0.142 0.000 2.282 25 V HA -0.316 3.804 4.120 -0.001 0.000 0.249 25 V C 1.691 177.653 176.094 -0.220 0.000 1.057 25 V CA 1.999 64.148 62.300 -0.252 0.000 1.032 25 V CB -0.661 30.908 31.823 -0.422 0.000 0.645 25 V HN 0.323 nan 8.190 nan 0.000 0.447 26 N N 0.031 118.639 118.700 -0.153 0.000 2.043 26 N HA -0.103 4.636 4.740 -0.001 0.000 0.193 26 N C -0.531 174.910 175.510 -0.114 0.000 1.037 26 N CA 2.004 54.968 53.050 -0.145 0.000 0.851 26 N CB -1.558 36.862 38.487 -0.111 0.000 1.027 26 N HN 0.414 nan 8.380 nan 0.000 0.422 27 P HA -0.092 nan 4.420 nan 0.000 0.219 27 P C 1.357 178.626 177.300 -0.051 0.000 1.150 27 P CA 1.413 64.477 63.100 -0.060 0.000 0.814 27 P CB -0.264 31.410 31.700 -0.043 0.000 0.787 28 T N -1.901 112.612 114.554 -0.067 0.000 2.951 28 T HA -0.037 4.312 4.350 -0.001 0.000 0.268 28 T C 1.855 176.543 174.700 -0.021 0.000 1.073 28 T CA 0.677 62.748 62.100 -0.048 0.000 1.134 28 T CB -0.873 67.959 68.868 -0.060 0.000 0.884 28 T HN -0.051 nan 8.240 nan 0.000 0.479 29 L N 0.571 121.769 121.223 -0.042 0.000 2.027 29 L HA 0.104 4.444 4.340 -0.001 0.000 0.206 29 L C 3.308 180.267 176.870 0.150 0.000 1.074 29 L CA 1.291 56.159 54.840 0.047 0.000 0.745 29 L CB -0.767 41.202 42.059 -0.150 0.000 0.898 29 L HN 0.400 nan 8.230 nan 0.000 0.433 30 A N 0.041 122.886 122.820 0.042 0.000 1.902 30 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 30 A C 2.427 180.024 177.584 0.022 0.000 1.181 30 A CA 1.619 53.672 52.037 0.027 0.000 0.623 30 A CB -0.751 18.224 19.000 -0.042 0.000 0.818 30 A HN 0.408 nan 8.150 nan 0.000 0.443 31 A N -1.459 121.368 122.820 0.010 0.000 2.186 31 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 31 A C 2.114 179.703 177.584 0.008 0.000 1.159 31 A CA 2.037 54.077 52.037 0.004 0.000 0.680 31 A CB -1.065 17.934 19.000 -0.002 0.000 0.787 31 A HN 0.418 nan 8.150 nan 0.000 0.467 32 T N -1.310 113.258 114.554 0.022 0.000 2.951 32 T HA 0.221 4.570 4.350 -0.001 0.000 0.268 32 T C 1.624 176.297 174.700 -0.045 0.000 1.073 32 T CA 1.729 63.833 62.100 0.006 0.000 1.134 32 T CB -0.314 68.598 68.868 0.074 0.000 0.884 32 T HN 1.410 nan 8.240 nan 0.000 0.479 33 G N 0.523 109.296 108.800 -0.045 0.000 2.184 33 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.264 33 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.264 33 G C 0.920 175.737 174.900 -0.138 0.000 0.975 33 G CA 0.572 45.630 45.100 -0.069 0.000 0.642 33 G HN 0.573 nan 8.290 nan 0.000 0.536 34 I N -0.914 119.500 120.570 -0.260 0.000 3.035 34 I HA 0.305 4.475 4.170 -0.001 0.000 0.271 34 I C 0.181 175.912 176.117 -0.643 0.000 1.190 34 I CA 0.376 61.367 61.300 -0.515 0.000 1.472 34 I CB 0.124 37.626 38.000 -0.830 0.000 1.116 34 I HN 0.071 nan 8.210 nan 0.000 0.443 35 F N 1.667 121.596 119.950 -0.034 0.000 2.445 35 F HA 0.435 4.961 4.527 -0.001 0.000 0.348 35 F C -2.450 173.316 175.800 -0.057 0.000 1.125 35 F CA -3.212 54.761 58.000 -0.045 0.000 0.983 35 F CB 0.263 39.228 39.000 -0.057 0.000 1.198 35 F HN -0.316 nan 8.300 nan 0.000 0.436 36 P HA 0.027 nan 4.420 nan 0.000 0.268 36 P C 0.857 178.139 177.300 -0.030 0.000 1.204 36 P CA -0.181 62.949 63.100 0.051 0.000 0.768 36 P CB 0.917 32.688 31.700 0.118 0.000 0.842 37 L N 4.815 125.946 121.223 -0.153 0.000 2.042 37 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 37 L C 2.127 178.722 176.870 -0.458 0.000 1.076 37 L CA 2.262 56.901 54.840 -0.336 0.000 0.749 37 L CB -1.343 40.415 42.059 -0.502 0.000 0.893 37 L HN 0.438 nan 8.230 nan 0.000 0.432 38 A N -0.920 121.595 122.820 -0.508 0.000 2.024 38 A HA -0.076 4.244 4.320 -0.001 0.000 0.220 38 A C 2.176 179.568 177.584 -0.320 0.000 1.164 38 A CA 1.455 53.239 52.037 -0.423 0.000 0.643 38 A CB -1.275 17.605 19.000 -0.201 0.000 0.806 38 A HN 0.536 nan 8.150 nan 0.000 0.451 39 G N -0.989 107.701 108.800 -0.184 0.000 2.880 39 G HA2 0.314 4.274 3.960 -0.001 0.000 0.209 39 G HA3 0.314 4.274 3.960 -0.001 0.000 0.209 39 G C 0.470 175.277 174.900 -0.155 0.000 1.157 39 G CA -0.169 44.871 45.100 -0.101 0.000 0.779 39 G HN 0.433 nan 8.290 nan 0.000 0.539 40 I N 1.248 121.712 120.570 -0.177 0.000 2.379 40 I HA 0.296 4.465 4.170 -0.001 0.000 0.290 40 I C 0.018 176.012 176.117 -0.205 0.000 1.063 40 I CA -0.245 60.931 61.300 -0.207 0.000 1.351 40 I CB 1.004 38.887 38.000 -0.195 0.000 1.410 40 I HN -0.110 nan 8.210 nan 0.000 0.505 41 R N 4.442 124.808 120.500 -0.224 0.000 2.388 41 R HA 0.461 4.800 4.340 -0.001 0.000 0.314 41 R C -0.970 175.226 176.300 -0.174 0.000 0.959 41 R CA -0.364 55.636 56.100 -0.166 0.000 0.851 41 R CB 1.764 32.008 30.300 -0.093 0.000 1.168 41 R HN 0.504 nan 8.270 nan 0.000 0.472 42 S N 3.906 119.424 115.700 -0.304 0.000 2.451 42 S HA 0.598 5.067 4.470 -0.001 0.000 0.301 42 S C -0.591 173.542 174.600 -0.778 0.000 1.116 42 S CA -0.834 57.015 58.200 -0.585 0.000 1.093 42 S CB 1.072 63.671 63.200 -1.001 0.000 1.017 42 S HN 0.570 nan 8.310 nan 0.000 0.482 43 R N 0.761 120.879 120.500 -0.637 0.000 2.692 43 R HA 0.661 5.001 4.340 -0.001 0.000 0.269 43 R C -2.150 174.039 176.300 -0.185 0.000 1.030 43 R CA -0.738 55.168 56.100 -0.323 0.000 0.882 43 R CB 0.688 30.846 30.300 -0.236 0.000 1.250 43 R HN 0.448 nan 8.270 nan 0.000 0.465 44 V N 1.600 121.377 119.914 -0.228 0.000 2.680 44 V HA 0.532 4.651 4.120 -0.001 0.000 0.309 44 V C -1.007 174.592 176.094 -0.824 0.000 1.052 44 V CA -0.657 61.348 62.300 -0.491 0.000 0.908 44 V CB 1.867 33.291 31.823 -0.665 0.000 1.001 44 V HN 0.808 nan 8.190 nan 0.000 0.431 45 H N 5.191 124.016 119.070 -0.410 0.000 2.623 45 H HA 0.268 4.823 4.556 -0.001 0.000 0.299 45 H C -1.037 174.107 175.328 -0.306 0.000 1.052 45 H CA -0.177 55.712 56.048 -0.266 0.000 1.231 45 H CB 0.601 30.303 29.762 -0.101 0.000 1.389 45 H HN 0.731 nan 8.280 nan 0.000 0.469 46 W N 2.764 124.099 121.300 0.057 0.000 2.190 46 W HA 0.283 4.943 4.660 -0.001 0.000 0.330 46 W C 0.187 176.741 176.519 0.058 0.000 1.299 46 W CA -0.458 56.895 57.345 0.013 0.000 1.215 46 W CB 0.732 30.199 29.460 0.012 0.000 1.147 46 W HN 0.187 nan 8.180 nan 0.000 0.563 47 V N 3.680 123.756 119.914 0.271 0.000 2.417 47 V HA 0.064 4.184 4.120 -0.001 0.000 0.291 47 V C 0.222 176.547 176.094 0.385 0.000 1.024 47 V CA -0.488 61.977 62.300 0.274 0.000 0.861 47 V CB 1.628 33.576 31.823 0.208 0.000 0.985 47 V HN 0.698 nan 8.190 nan 0.000 0.436 48 D N 1.818 122.468 120.400 0.417 0.000 2.407 48 D HA 0.084 4.724 4.640 -0.001 0.000 0.208 48 D C 0.288 176.844 176.300 0.426 0.000 1.083 48 D CA 0.094 54.358 54.000 0.440 0.000 0.844 48 D CB 0.588 41.536 40.800 0.246 0.000 0.967 48 D HN 0.453 nan 8.370 nan 0.000 0.506 49 T N 0.544 115.370 114.554 0.454 0.000 3.031 49 T HA 0.522 4.872 4.350 -0.001 0.000 0.305 49 T C -1.412 173.528 174.700 0.400 0.000 0.985 49 T CA -0.879 61.358 62.100 0.228 0.000 1.008 49 T CB 0.930 69.870 68.868 0.119 0.000 1.005 49 T HN 0.388 nan 8.240 nan 0.000 0.444 50 W N 1.848 123.231 121.300 0.139 0.000 2.959 50 W HA 0.749 5.408 4.660 -0.001 0.000 0.358 50 W C -2.086 174.497 176.519 0.106 0.000 1.228 50 W CA -1.090 56.344 57.345 0.148 0.000 1.183 50 W CB 1.329 30.982 29.460 0.321 0.000 1.467 50 W HN 0.645 nan 8.180 nan 0.000 0.578 51 Q N 2.724 122.668 119.800 0.241 0.000 2.296 51 Q HA 0.420 4.760 4.340 -0.001 0.000 0.254 51 Q C -1.747 174.358 176.000 0.176 0.000 0.936 51 Q CA -0.706 55.169 55.803 0.120 0.000 0.834 51 Q CB 1.999 30.754 28.738 0.028 0.000 1.340 51 Q HN 0.743 nan 8.270 nan 0.000 0.428 52 M N 3.737 123.490 119.600 0.254 0.000 2.404 52 M HA 0.662 5.142 4.480 -0.001 0.000 0.338 52 M C 0.390 176.586 176.300 -0.173 0.000 1.150 52 M CA 0.812 56.117 55.300 0.008 0.000 1.016 52 M CB 1.273 33.905 32.600 0.053 0.000 1.672 52 M HN 1.006 nan 8.290 nan 0.000 0.448 53 A N 3.139 125.821 122.820 -0.230 0.000 5.236 53 A HA -0.334 3.985 4.320 -0.001 0.000 0.326 53 A C 0.700 178.259 177.584 -0.042 0.000 1.825 53 A CA 1.956 53.878 52.037 -0.192 0.000 0.710 53 A CB -2.010 16.747 19.000 -0.404 0.000 1.383 53 A HN 1.053 nan 8.150 nan 0.000 0.386 54 D N 0.206 120.634 120.400 0.047 0.000 2.360 54 D HA 0.387 5.027 4.640 -0.001 0.000 0.210 54 D C 1.446 177.838 176.300 0.154 0.000 1.047 54 D CA 1.436 55.499 54.000 0.105 0.000 0.854 54 D CB -0.423 40.452 40.800 0.124 0.000 0.936 54 D HN 2.277 nan 8.370 nan 0.000 0.514 55 G N 0.691 109.665 108.800 0.291 0.000 2.175 55 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.265 55 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.265 55 G C 1.134 176.097 174.900 0.105 0.000 0.979 55 G CA 0.641 45.883 45.100 0.237 0.000 0.663 55 G HN 0.385 nan 8.290 nan 0.000 0.533 56 Q N -0.522 119.320 119.800 0.070 0.000 2.224 56 Q HA -0.031 4.308 4.340 -0.001 0.000 0.203 56 Q C 1.052 176.625 176.000 -0.712 0.000 0.970 56 Q CA 1.294 56.924 55.803 -0.289 0.000 0.865 56 Q CB 0.051 28.642 28.738 -0.244 0.000 0.922 56 Q HN 0.837 nan 8.270 nan 0.000 0.445 57 H N -1.561 117.227 119.070 -0.470 0.000 2.927 57 H HA 0.152 4.707 4.556 -0.001 0.000 0.316 57 H C -0.840 174.159 175.328 -0.548 0.000 1.403 57 H CA -0.828 54.882 56.048 -0.564 0.000 1.288 57 H CB 0.685 30.022 29.762 -0.709 0.000 1.944 57 H HN -0.113 nan 8.280 nan 0.000 0.629 58 D N 1.166 121.474 120.400 -0.153 0.000 2.608 58 D HA 0.082 4.722 4.640 -0.001 0.000 0.224 58 D C -0.728 175.630 176.300 0.096 0.000 1.123 58 D CA 0.092 54.095 54.000 0.006 0.000 1.030 58 D CB -1.121 39.713 40.800 0.056 0.000 1.093 58 D HN 0.165 nan 8.370 nan 0.000 0.497 59 Y N 0.726 121.205 120.300 0.299 0.000 2.301 59 Y HA 0.535 5.085 4.550 -0.001 0.000 0.328 59 Y C 0.874 176.967 175.900 0.322 0.000 1.242 59 Y CA -0.966 57.306 58.100 0.286 0.000 1.323 59 Y CB 1.091 39.729 38.460 0.296 0.000 1.266 59 Y HN 0.229 nan 8.280 nan 0.000 0.527 60 A N 2.728 125.759 122.820 0.351 0.000 2.469 60 A HA 0.896 5.215 4.320 -0.001 0.000 0.299 60 A C -1.613 176.054 177.584 0.138 0.000 1.098 60 A CA -0.662 51.449 52.037 0.122 0.000 0.737 60 A CB 1.113 20.129 19.000 0.027 0.000 1.312 60 A HN 0.709 nan 8.150 nan 0.000 0.414 61 F N -0.652 119.201 119.950 -0.161 0.000 2.619 61 F HA 0.755 5.282 4.527 -0.000 0.000 0.308 61 F C -1.544 174.160 175.800 -0.160 0.000 1.097 61 F CA -1.141 56.779 58.000 -0.132 0.000 0.953 61 F CB 1.425 40.360 39.000 -0.109 0.000 1.287 61 F HN 0.340 nan 8.300 nan 0.000 0.446 62 V N 2.551 122.403 119.914 -0.104 0.000 2.525 62 V HA 0.418 4.538 4.120 -0.001 0.000 0.299 62 V C -1.393 174.754 176.094 0.087 0.000 1.034 62 V CA -0.529 61.650 62.300 -0.202 0.000 0.863 62 V CB 1.264 32.851 31.823 -0.394 0.000 0.999 62 V HN 1.027 nan 8.190 nan 0.000 0.423 63 H N 4.988 124.088 119.070 0.050 0.000 2.505 63 H HA 0.797 5.352 4.556 -0.001 0.000 0.338 63 H C -0.836 174.508 175.328 0.027 0.000 1.057 63 H CA -0.534 55.579 56.048 0.109 0.000 1.202 63 H CB 1.560 31.422 29.762 0.167 0.000 1.466 63 H HN 0.646 nan 8.280 nan 0.000 0.499 64 M N 3.893 123.227 119.600 -0.443 0.000 2.393 64 M HA 0.371 4.851 4.480 -0.001 0.000 0.316 64 M C -0.919 175.204 176.300 -0.295 0.000 1.087 64 M CA -0.565 54.540 55.300 -0.324 0.000 0.937 64 M CB 2.403 34.975 32.600 -0.047 0.000 1.668 64 M HN 0.577 nan 8.290 nan 0.000 0.438 65 T N 3.128 117.537 114.554 -0.241 0.000 2.812 65 T HA 0.580 4.930 4.350 -0.001 0.000 0.282 65 T C -1.260 173.471 174.700 0.053 0.000 0.990 65 T CA -0.584 61.451 62.100 -0.108 0.000 0.960 65 T CB 1.544 70.370 68.868 -0.070 0.000 0.948 65 T HN 0.473 nan 8.240 nan 0.000 0.438 66 L N 4.361 125.659 121.223 0.126 0.000 2.265 66 L HA 0.491 4.830 4.340 -0.001 0.000 0.289 66 L C -0.508 176.404 176.870 0.071 0.000 1.033 66 L CA -0.271 54.697 54.840 0.212 0.000 0.814 66 L CB 0.324 42.562 42.059 0.299 0.000 1.203 66 L HN 0.399 nan 8.230 nan 0.000 0.423 67 K N 7.722 128.180 120.400 0.097 0.000 2.235 67 K HA 0.553 4.872 4.320 -0.001 0.000 0.266 67 K C -0.734 175.933 176.600 0.111 0.000 0.980 67 K CA -0.500 55.844 56.287 0.095 0.000 0.849 67 K CB 2.061 34.630 32.500 0.116 0.000 1.098 67 K HN 0.731 nan 8.250 nan 0.000 0.445 68 I N -2.257 118.369 120.570 0.093 0.000 3.002 68 I HA 0.567 4.737 4.170 -0.001 0.000 0.310 68 I C 0.281 176.475 176.117 0.129 0.000 1.087 68 I CA -1.247 60.127 61.300 0.123 0.000 1.017 68 I CB 1.955 40.061 38.000 0.177 0.000 1.226 68 I HN 0.478 nan 8.210 nan 0.000 0.443 69 G N 1.990 110.872 108.800 0.136 0.000 2.491 69 G HA2 0.474 4.434 3.960 -0.001 0.000 0.242 69 G HA3 0.474 4.434 3.960 -0.001 0.000 0.242 69 G C 0.151 175.088 174.900 0.062 0.000 1.266 69 G CA -0.006 45.146 45.100 0.086 0.000 0.844 69 G HN 1.053 nan 8.290 nan 0.000 0.571 70 A N 0.411 123.244 122.820 0.021 0.000 2.366 70 A HA 0.607 4.927 4.320 -0.001 0.000 0.250 70 A C 1.645 179.222 177.584 -0.011 0.000 1.099 70 A CA 1.023 53.056 52.037 -0.007 0.000 0.794 70 A CB -0.073 18.898 19.000 -0.049 0.000 1.056 70 A HN 2.539 nan 8.150 nan 0.000 0.499 71 G N -0.636 108.151 108.800 -0.021 0.000 2.194 71 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.236 71 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.236 71 G C 0.349 175.235 174.900 -0.024 0.000 0.987 71 G CA 0.399 45.484 45.100 -0.026 0.000 0.635 71 G HN 0.887 nan 8.290 nan 0.000 0.520 72 R N 1.655 122.146 120.500 -0.014 0.000 2.490 72 R HA 0.536 4.875 4.340 -0.001 0.000 0.280 72 R C 1.250 177.542 176.300 -0.012 0.000 1.077 72 R CA 0.438 56.526 56.100 -0.020 0.000 1.065 72 R CB 0.880 31.174 30.300 -0.011 0.000 1.003 72 R HN 0.516 nan 8.270 nan 0.000 0.470 73 S N 2.299 117.987 115.700 -0.018 0.000 2.566 73 S HA -0.066 4.403 4.470 -0.001 0.000 0.280 73 S C 1.102 175.700 174.600 -0.003 0.000 1.343 73 S CA -0.618 57.574 58.200 -0.013 0.000 1.036 73 S CB 0.554 63.745 63.200 -0.015 0.000 0.866 73 S HN 0.617 nan 8.310 nan 0.000 0.526 74 L N 0.970 122.191 121.223 -0.004 0.000 2.093 74 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 74 L C 2.552 179.426 176.870 0.007 0.000 1.085 74 L CA 1.880 56.721 54.840 0.000 0.000 0.755 74 L CB -0.864 41.192 42.059 -0.005 0.000 0.904 74 L HN 0.960 nan 8.230 nan 0.000 0.435 75 E N -0.912 119.291 120.200 0.004 0.000 2.077 75 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 75 E C 2.065 178.674 176.600 0.016 0.000 0.989 75 E CA 1.443 57.849 56.400 0.009 0.000 0.800 75 E CB 0.038 29.740 29.700 0.003 0.000 0.746 75 E HN 0.601 nan 8.360 nan 0.000 0.452 76 S N 0.452 116.158 115.700 0.011 0.000 2.383 76 S HA -0.109 4.360 4.470 -0.001 0.000 0.227 76 S C 1.856 176.488 174.600 0.054 0.000 1.026 76 S CA 0.814 59.024 58.200 0.017 0.000 0.981 76 S CB -0.170 63.025 63.200 -0.008 0.000 0.818 76 S HN 0.233 nan 8.310 nan 0.000 0.472 77 R N 0.838 121.370 120.500 0.054 0.000 2.092 77 R HA -0.077 4.263 4.340 -0.001 0.000 0.231 77 R C 2.602 178.944 176.300 0.071 0.000 1.119 77 R CA 1.301 57.449 56.100 0.081 0.000 0.970 77 R CB -0.259 30.074 30.300 0.054 0.000 0.864 77 R HN 0.346 nan 8.270 nan 0.000 0.440 78 Q N 1.086 120.914 119.800 0.047 0.000 2.084 78 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 78 Q C 2.153 178.196 176.000 0.072 0.000 0.978 78 Q CA 2.030 57.861 55.803 0.046 0.000 0.844 78 Q CB 0.033 28.788 28.738 0.029 0.000 0.898 78 Q HN 0.444 nan 8.270 nan 0.000 0.426 79 Q N -1.260 118.581 119.800 0.069 0.000 2.172 79 Q HA -0.043 4.296 4.340 -0.001 0.000 0.200 79 Q C 1.870 177.933 176.000 0.105 0.000 0.964 79 Q CA 1.213 57.062 55.803 0.076 0.000 0.855 79 Q CB -0.294 28.475 28.738 0.052 0.000 0.918 79 Q HN 0.343 nan 8.270 nan 0.000 0.444 80 A N 1.639 124.536 122.820 0.129 0.000 1.930 80 A HA 0.010 4.330 4.320 -0.001 0.000 0.217 80 A C 2.358 180.064 177.584 0.204 0.000 1.175 80 A CA 1.397 53.539 52.037 0.176 0.000 0.627 80 A CB -1.200 17.959 19.000 0.264 0.000 0.815 80 A HN 0.576 nan 8.150 nan 0.000 0.443 81 G N -0.420 108.509 108.800 0.214 0.000 2.433 81 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 81 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 81 G C 1.464 176.575 174.900 0.352 0.000 1.186 81 G CA 1.004 46.293 45.100 0.314 0.000 0.779 81 G HN 0.621 nan 8.290 nan 0.000 0.543 82 E N -0.387 119.948 120.200 0.225 0.000 2.031 82 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 82 E C 2.381 179.096 176.600 0.191 0.000 0.994 82 E CA 1.041 57.570 56.400 0.215 0.000 0.800 82 E CB -0.254 29.530 29.700 0.140 0.000 0.752 82 E HN 0.472 nan 8.360 nan 0.000 0.447 83 M N 0.656 120.340 119.600 0.140 0.000 2.082 83 M HA -0.229 4.251 4.480 -0.001 0.000 0.258 83 M C 2.214 178.554 176.300 0.066 0.000 1.069 83 M CA 1.526 56.879 55.300 0.088 0.000 1.102 83 M CB -0.055 32.589 32.600 0.074 0.000 1.336 83 M HN 0.147 nan 8.290 nan 0.000 0.404 84 L N -0.155 121.119 121.223 0.085 0.000 2.156 84 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 84 L C 2.085 178.929 176.870 -0.043 0.000 1.095 84 L CA 1.270 56.092 54.840 -0.030 0.000 0.770 84 L CB -0.665 41.360 42.059 -0.057 0.000 0.914 84 L HN 0.336 nan 8.230 nan 0.000 0.439 85 F N 0.137 120.054 119.950 -0.056 0.000 2.234 85 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 85 F C 2.373 178.173 175.800 -0.001 0.000 1.087 85 F CA 1.210 59.187 58.000 -0.038 0.000 1.340 85 F CB -0.089 39.003 39.000 0.154 0.000 1.031 85 F HN 0.102 nan 8.300 nan 0.000 0.500 86 E N 0.320 120.516 120.200 -0.006 0.000 2.051 86 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 86 E C 2.266 178.790 176.600 -0.127 0.000 0.991 86 E CA 1.429 57.786 56.400 -0.073 0.000 0.799 86 E CB -0.977 28.724 29.700 0.002 0.000 0.748 86 E HN 0.493 nan 8.360 nan 0.000 0.449 87 L N 0.035 121.194 121.223 -0.108 0.000 2.141 87 L HA -0.042 4.297 4.340 -0.001 0.000 0.209 87 L C 2.091 178.891 176.870 -0.117 0.000 1.094 87 L CA 1.333 56.110 54.840 -0.105 0.000 0.763 87 L CB -0.330 41.668 42.059 -0.102 0.000 0.908 87 L HN 0.032 nan 8.230 nan 0.000 0.437 88 I N -0.315 120.153 120.570 -0.170 0.000 2.202 88 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 88 I C 2.485 178.598 176.117 -0.007 0.000 1.091 88 I CA 1.357 62.622 61.300 -0.057 0.000 1.368 88 I CB -0.307 37.636 38.000 -0.094 0.000 1.058 88 I HN 0.218 nan 8.210 nan 0.000 0.410 89 K N 0.150 120.358 120.400 -0.320 0.000 2.044 89 K HA -0.196 4.123 4.320 -0.001 0.000 0.210 89 K C 2.075 178.636 176.600 -0.065 0.000 1.049 89 K CA 2.147 58.285 56.287 -0.247 0.000 0.927 89 K CB -0.386 31.893 32.500 -0.368 0.000 0.713 89 K HN 0.300 nan 8.250 nan 0.000 0.443 90 T N -0.430 114.076 114.554 -0.080 0.000 2.746 90 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 90 T C 1.662 176.316 174.700 -0.077 0.000 1.039 90 T CA 1.619 63.682 62.100 -0.063 0.000 1.142 90 T CB -0.335 68.495 68.868 -0.063 0.000 0.866 90 T HN 0.384 nan 8.240 nan 0.000 0.444 91 H N -0.093 118.865 119.070 -0.186 0.000 2.387 91 H HA 0.025 4.580 4.556 -0.001 0.000 0.299 91 H C 0.979 176.038 175.328 -0.449 0.000 1.090 91 H CA 1.415 57.245 56.048 -0.364 0.000 1.332 91 H CB -0.152 29.288 29.762 -0.537 0.000 1.386 91 H HN 0.363 nan 8.280 nan 0.000 0.516 92 F N -0.782 119.152 119.950 -0.028 0.000 2.639 92 F HA 0.373 4.899 4.527 -0.001 0.000 0.302 92 F C 2.075 177.836 175.800 -0.064 0.000 1.097 92 F CA 0.375 58.345 58.000 -0.049 0.000 1.294 92 F CB 0.034 39.044 39.000 0.016 0.000 1.027 92 F HN 0.245 nan 8.300 nan 0.000 0.550 93 A N 0.529 123.378 122.820 0.048 0.000 1.940 93 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 93 A C 2.474 180.068 177.584 0.016 0.000 1.176 93 A CA 2.000 54.052 52.037 0.025 0.000 0.631 93 A CB -0.932 18.060 19.000 -0.014 0.000 0.814 93 A HN 0.327 nan 8.150 nan 0.000 0.446 94 A N -0.600 122.208 122.820 -0.019 0.000 1.930 94 A HA 0.031 4.351 4.320 -0.001 0.000 0.217 94 A C 2.155 179.749 177.584 0.017 0.000 1.175 94 A CA 1.358 53.384 52.037 -0.020 0.000 0.627 94 A CB -0.493 18.473 19.000 -0.058 0.000 0.815 94 A HN 0.466 nan 8.150 nan 0.000 0.443 95 L N -1.046 120.211 121.223 0.057 0.000 2.141 95 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 95 L C 2.776 179.694 176.870 0.080 0.000 1.094 95 L CA 0.769 55.661 54.840 0.087 0.000 0.763 95 L CB -0.325 41.836 42.059 0.169 0.000 0.908 95 L HN 0.375 nan 8.230 nan 0.000 0.437 96 M N -0.483 119.168 119.600 0.086 0.000 2.159 96 M HA -0.206 4.274 4.480 -0.001 0.000 0.263 96 M C 2.208 178.537 176.300 0.049 0.000 1.063 96 M CA 1.539 56.880 55.300 0.068 0.000 1.110 96 M CB -0.675 31.966 32.600 0.068 0.000 1.374 96 M HN 0.193 nan 8.290 nan 0.000 0.411 97 E N 0.128 120.350 120.200 0.037 0.000 2.072 97 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 97 E C 1.969 178.584 176.600 0.024 0.000 0.985 97 E CA 2.092 58.507 56.400 0.025 0.000 0.801 97 E CB -0.359 29.350 29.700 0.015 0.000 0.750 97 E HN 0.341 nan 8.360 nan 0.000 0.452 98 S N -0.399 115.316 115.700 0.026 0.000 2.496 98 S HA 0.016 4.485 4.470 -0.001 0.000 0.224 98 S C 0.546 175.165 174.600 0.031 0.000 0.996 98 S CA 0.205 58.420 58.200 0.024 0.000 0.927 98 S CB -0.087 63.126 63.200 0.022 0.000 0.774 98 S HN 0.364 nan 8.310 nan 0.000 0.524 99 R N -1.066 119.460 120.500 0.043 0.000 2.747 99 R HA 0.537 4.877 4.340 -0.001 0.000 0.272 99 R C -1.927 174.415 176.300 0.070 0.000 1.032 99 R CA -1.128 55.003 56.100 0.052 0.000 0.896 99 R CB -0.014 30.323 30.300 0.061 0.000 1.253 99 R HN 0.045 nan 8.270 nan 0.000 0.461 100 L N 1.620 122.898 121.223 0.092 0.000 2.361 100 L HA 0.450 4.790 4.340 -0.001 0.000 0.278 100 L C -0.558 176.410 176.870 0.164 0.000 1.113 100 L CA -0.005 54.926 54.840 0.152 0.000 0.849 100 L CB 0.602 42.802 42.059 0.236 0.000 1.155 100 L HN 0.555 nan 8.230 nan 0.000 0.452 101 L N 3.475 124.778 121.223 0.133 0.000 2.472 101 L HA 0.868 5.208 4.340 -0.001 0.000 0.260 101 L C -1.109 175.810 176.870 0.082 0.000 0.963 101 L CA -0.343 54.552 54.840 0.093 0.000 0.829 101 L CB 2.126 44.215 42.059 0.050 0.000 1.348 101 L HN 0.606 nan 8.230 nan 0.000 0.408 102 A N 4.218 127.085 122.820 0.078 0.000 2.359 102 A HA 0.799 5.119 4.320 -0.001 0.000 0.303 102 A C -1.953 175.674 177.584 0.073 0.000 1.066 102 A CA -0.384 51.705 52.037 0.088 0.000 0.730 102 A CB 1.154 20.212 19.000 0.096 0.000 1.211 102 A HN 0.504 nan 8.150 nan 0.000 0.439 103 L N 2.284 123.561 121.223 0.090 0.000 2.322 103 L HA 0.730 5.070 4.340 -0.001 0.000 0.281 103 L C 0.183 177.189 176.870 0.228 0.000 1.014 103 L CA 0.164 55.075 54.840 0.119 0.000 0.815 103 L CB 1.679 43.819 42.059 0.135 0.000 1.247 103 L HN 0.799 nan 8.230 nan 0.000 0.421 104 S N 2.751 118.601 115.700 0.249 0.000 2.549 104 S HA 0.817 5.287 4.470 -0.001 0.000 0.280 104 S C -1.074 173.667 174.600 0.234 0.000 1.109 104 S CA -0.728 57.624 58.200 0.253 0.000 0.905 104 S CB 2.340 65.765 63.200 0.375 0.000 1.081 104 S HN 0.316 nan 8.310 nan 0.000 0.477 105 F N 1.698 121.596 119.950 -0.088 0.000 2.605 105 F HA 0.589 5.115 4.527 -0.000 0.000 0.320 105 F C -1.313 174.413 175.800 -0.123 0.000 1.159 105 F CA -0.723 57.202 58.000 -0.125 0.000 0.999 105 F CB 1.526 40.532 39.000 0.009 0.000 1.258 105 F HN 0.912 nan 8.300 nan 0.000 0.464 106 E N 5.998 125.847 120.200 -0.584 0.000 2.343 106 E HA 0.693 5.043 4.350 -0.001 0.000 0.270 106 E C -1.653 174.590 176.600 -0.595 0.000 0.895 106 E CA -1.014 55.080 56.400 -0.510 0.000 0.767 106 E CB 2.957 32.552 29.700 -0.175 0.000 1.248 106 E HN 0.567 nan 8.360 nan 0.000 0.440 107 I N 1.472 121.778 120.570 -0.440 0.000 2.377 107 I HA 0.373 4.542 4.170 -0.001 0.000 0.293 107 I C -0.317 175.722 176.117 -0.129 0.000 0.987 107 I CA -0.670 60.471 61.300 -0.266 0.000 1.185 107 I CB 1.587 39.474 38.000 -0.190 0.000 1.341 107 I HN 0.559 nan 8.210 nan 0.000 0.455 108 E N 4.814 124.974 120.200 -0.066 0.000 2.317 108 E HA 0.424 4.773 4.350 -0.001 0.000 0.270 108 E C -1.278 175.325 176.600 0.005 0.000 0.885 108 E CA -0.834 55.549 56.400 -0.028 0.000 0.760 108 E CB 2.719 32.409 29.700 -0.017 0.000 1.227 108 E HN 0.504 nan 8.360 nan 0.000 0.434 109 E N 1.749 121.953 120.200 0.007 0.000 2.204 109 E HA 0.333 4.682 4.350 -0.001 0.000 0.276 109 E C -0.471 176.145 176.600 0.027 0.000 0.974 109 E CA -0.566 55.847 56.400 0.021 0.000 0.815 109 E CB 1.598 31.299 29.700 0.002 0.000 1.119 109 E HN 0.246 nan 8.360 nan 0.000 0.393 110 L N 1.802 123.053 121.223 0.046 0.000 2.464 110 L HA 0.124 4.463 4.340 -0.001 0.000 0.264 110 L C 0.679 177.578 176.870 0.050 0.000 1.199 110 L CA -0.204 54.673 54.840 0.062 0.000 0.818 110 L CB 0.071 42.178 42.059 0.080 0.000 1.102 110 L HN 0.580 nan 8.230 nan 0.000 0.473 111 H N 3.251 122.320 119.070 -0.003 0.000 3.038 111 H HA -0.023 4.533 4.556 -0.001 0.000 0.338 111 H C -1.555 173.756 175.328 -0.027 0.000 1.041 111 H CA -0.609 55.432 56.048 -0.012 0.000 1.394 111 H CB 0.821 30.578 29.762 -0.009 0.000 1.357 111 H HN 0.290 nan 8.280 nan 0.000 0.600 112 P HA -0.149 nan 4.420 nan 0.000 0.220 112 P C 0.791 178.076 177.300 -0.024 0.000 1.148 112 P CA 2.148 65.150 63.100 -0.164 0.000 0.803 112 P CB 0.349 31.920 31.700 -0.214 0.000 0.782 113 T N -4.661 109.995 114.554 0.169 0.000 3.010 113 T HA 0.180 4.529 4.350 -0.001 0.000 0.252 113 T C 1.049 175.712 174.700 -0.062 0.000 0.963 113 T CA -0.164 61.983 62.100 0.079 0.000 0.952 113 T CB -0.720 68.202 68.868 0.090 0.000 1.182 113 T HN -0.045 nan 8.240 nan 0.000 0.495 114 L N 2.707 123.952 121.223 0.037 0.000 2.583 114 L HA 0.446 4.786 4.340 -0.001 0.000 0.239 114 L C 0.075 176.834 176.870 -0.185 0.000 1.347 114 L CA -0.249 54.480 54.840 -0.184 0.000 1.246 114 L CB -0.568 41.321 42.059 -0.283 0.000 1.496 114 L HN 0.329 nan 8.230 nan 0.000 0.413 115 N N 1.240 119.650 118.700 -0.483 0.000 2.461 115 N HA 0.432 5.172 4.740 -0.001 0.000 0.284 115 N C -1.485 173.709 175.510 -0.526 0.000 1.049 115 N CA -0.366 52.511 53.050 -0.288 0.000 0.889 115 N CB 1.605 40.013 38.487 -0.131 0.000 1.365 115 N HN 0.001 nan 8.380 nan 0.000 0.499 116 F N 2.417 122.395 119.950 0.048 0.000 2.532 116 F HA 0.497 5.023 4.527 -0.001 0.000 0.321 116 F C 0.310 176.144 175.800 0.057 0.000 1.089 116 F CA -0.689 57.337 58.000 0.044 0.000 0.926 116 F CB 1.859 40.875 39.000 0.027 0.000 1.168 116 F HN 0.264 nan 8.300 nan 0.000 0.459 117 K N 1.640 122.159 120.400 0.200 0.000 2.556 117 K HA 0.577 4.896 4.320 -0.001 0.000 0.274 117 K C -1.961 174.722 176.600 0.139 0.000 0.966 117 K CA -1.091 55.292 56.287 0.160 0.000 0.865 117 K CB 2.891 35.477 32.500 0.144 0.000 1.444 117 K HN 0.675 nan 8.250 nan 0.000 0.433 118 Q N 1.654 121.530 119.800 0.127 0.000 2.406 118 Q HA 0.221 4.560 4.340 -0.001 0.000 0.244 118 Q C -2.007 174.059 176.000 0.109 0.000 0.884 118 Q CA -0.273 55.597 55.803 0.111 0.000 0.813 118 Q CB 1.693 30.485 28.738 0.091 0.000 1.368 118 Q HN 0.817 nan 8.270 nan 0.000 0.439 119 N N 2.650 121.431 118.700 0.134 0.000 2.504 119 N HA 0.196 4.935 4.740 -0.001 0.000 0.280 119 N C 0.047 175.625 175.510 0.113 0.000 1.052 119 N CA -0.122 52.991 53.050 0.105 0.000 0.887 119 N CB 0.830 39.380 38.487 0.104 0.000 1.323 119 N HN 0.754 nan 8.380 nan 0.000 0.509 120 N N 2.467 121.208 118.700 0.069 0.000 2.383 120 N HA -0.057 4.682 4.740 -0.001 0.000 0.192 120 N C 1.262 176.799 175.510 0.045 0.000 1.141 120 N CA 0.017 53.107 53.050 0.067 0.000 0.851 120 N CB 0.412 38.925 38.487 0.045 0.000 0.976 120 N HN 0.316 nan 8.380 nan 0.000 0.465 121 V N -1.076 118.845 119.914 0.011 0.000 3.235 121 V HA -0.019 4.100 4.120 -0.001 0.000 0.259 121 V C 1.664 177.814 176.094 0.094 0.000 1.133 121 V CA 0.715 63.031 62.300 0.027 0.000 1.128 121 V CB -0.845 31.022 31.823 0.074 0.000 0.757 121 V HN 0.285 nan 8.190 nan 0.000 0.469 122 H N 1.166 120.349 119.070 0.188 0.000 2.457 122 H HA -0.010 4.546 4.556 -0.001 0.000 0.297 122 H C 2.433 177.845 175.328 0.140 0.000 1.092 122 H CA 1.679 57.856 56.048 0.215 0.000 1.309 122 H CB -0.274 29.562 29.762 0.123 0.000 1.382 122 H HN 0.625 nan 8.280 nan 0.000 0.535 123 A N 0.941 123.852 122.820 0.152 0.000 1.933 123 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 123 A C 2.427 179.962 177.584 -0.080 0.000 1.175 123 A CA 1.044 53.105 52.037 0.040 0.000 0.628 123 A CB -0.564 18.448 19.000 0.021 0.000 0.814 123 A HN 0.192 nan 8.150 nan 0.000 0.444 124 L N -1.621 119.450 121.223 -0.255 0.000 2.141 124 L HA 0.029 4.369 4.340 -0.001 0.000 0.209 124 L C 1.147 177.575 176.870 -0.736 0.000 1.094 124 L CA 1.265 55.756 54.840 -0.581 0.000 0.763 124 L CB -0.770 40.738 42.059 -0.918 0.000 0.908 124 L HN 0.388 nan 8.230 nan 0.000 0.437 125 F N -1.337 118.631 119.950 0.030 0.000 2.484 125 F HA 0.426 4.953 4.527 -0.001 0.000 0.260 125 F C 1.046 176.875 175.800 0.049 0.000 0.995 125 F CA -0.864 57.159 58.000 0.039 0.000 1.075 125 F CB -0.518 38.509 39.000 0.046 0.000 2.044 125 F HN -0.204 nan 8.300 nan 0.000 0.607 126 K N 0.000 120.555 120.400 0.258 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 126 K CA 0.000 56.368 56.287 0.136 0.000 0.838 126 K CB 0.000 32.564 32.500 0.106 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543