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 3liy_1_F DATA FIRST_RESID 1 DATA SEQUENCE PVIPLDPARR PVIKAQVDTQ TSHPKTIEAL LDTGADMTVI PIALFSSNTP DATA SEQUENCE LKNTSVLGAG GQTQDHFKLT SLPVLIRLPF RTTPIVLTSC LVDTKNNWAI DATA SEQUENCE IGRDALQQCQ GVLYLP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.727 31.700 0.044 0.000 0.726 2 V N 1.074 121.001 119.914 0.022 0.000 2.398 2 V HA 0.413 4.533 4.120 -0.000 0.000 0.286 2 V C 0.092 176.207 176.094 0.035 0.000 1.026 2 V CA -0.364 61.953 62.300 0.027 0.000 0.868 2 V CB 1.151 32.986 31.823 0.020 0.000 0.982 2 V HN 0.357 nan 8.190 nan 0.000 0.443 3 I N 8.038 128.633 120.570 0.041 0.000 2.359 3 I HA 0.394 4.564 4.170 -0.000 0.000 0.284 3 I C -1.812 174.331 176.117 0.043 0.000 1.018 3 I CA -1.507 59.817 61.300 0.040 0.000 1.173 3 I CB 1.545 39.569 38.000 0.040 0.000 1.326 3 I HN 0.502 nan 8.210 nan 0.000 0.462 4 P HA 0.294 nan 4.420 nan 0.000 0.272 4 P C -0.955 176.365 177.300 0.033 0.000 1.230 4 P CA -0.300 62.822 63.100 0.038 0.000 0.788 4 P CB 0.919 32.639 31.700 0.033 0.000 0.949 5 L N 1.498 122.739 121.223 0.030 0.000 2.322 5 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 5 L C -0.062 176.820 176.870 0.021 0.000 1.014 5 L CA -0.414 54.441 54.840 0.025 0.000 0.815 5 L CB 1.631 43.703 42.059 0.023 0.000 1.247 5 L HN 0.363 nan 8.230 nan 0.000 0.421 6 D N 4.133 124.546 120.400 0.021 0.000 2.890 6 D HA 0.276 4.916 4.640 -0.000 0.000 0.233 6 D C -1.955 174.356 176.300 0.019 0.000 1.306 6 D CA -1.504 52.507 54.000 0.018 0.000 0.929 6 D CB 2.682 43.494 40.800 0.019 0.000 1.512 6 D HN 0.123 nan 8.370 nan 0.000 0.568 7 P HA -0.070 nan 4.420 nan 0.000 0.218 7 P C 0.906 178.217 177.300 0.019 0.000 1.148 7 P CA 0.763 63.873 63.100 0.018 0.000 0.822 7 P CB 0.256 31.965 31.700 0.015 0.000 0.784 8 A N -0.626 122.204 122.820 0.017 0.000 2.169 8 A HA 0.069 4.389 4.320 -0.000 0.000 0.212 8 A C 1.148 178.742 177.584 0.017 0.000 1.153 8 A CA 0.260 52.306 52.037 0.016 0.000 0.756 8 A CB -0.327 18.681 19.000 0.013 0.000 0.813 8 A HN 0.142 nan 8.150 nan 0.000 0.471 9 R N 0.272 120.784 120.500 0.019 0.000 2.507 9 R HA 0.334 4.674 4.340 -0.000 0.000 0.298 9 R C -0.977 175.337 176.300 0.024 0.000 1.087 9 R CA -0.489 55.623 56.100 0.020 0.000 0.917 9 R CB 1.525 31.836 30.300 0.019 0.000 1.173 9 R HN 0.269 nan 8.270 nan 0.000 0.472 10 R N 3.017 123.533 120.500 0.027 0.000 2.590 10 R HA 0.111 4.451 4.340 -0.000 0.000 0.274 10 R C -1.942 174.378 176.300 0.033 0.000 1.061 10 R CA -1.318 54.802 56.100 0.034 0.000 1.081 10 R CB 0.343 30.666 30.300 0.039 0.000 0.984 10 R HN 0.299 nan 8.270 nan 0.000 0.448 11 P HA 0.052 nan 4.420 nan 0.000 0.274 11 P C -0.685 176.637 177.300 0.038 0.000 1.470 11 P CA -0.160 62.961 63.100 0.036 0.000 1.001 11 P CB 0.594 32.315 31.700 0.036 0.000 1.332 12 V N 2.944 122.878 119.914 0.034 0.000 2.815 12 V HA 0.803 4.923 4.120 -0.000 0.000 0.314 12 V C 0.013 176.124 176.094 0.029 0.000 1.064 12 V CA -1.230 61.090 62.300 0.033 0.000 0.952 12 V CB 2.106 33.946 31.823 0.029 0.000 1.020 12 V HN 0.433 nan 8.190 nan 0.000 0.439 13 I N -0.883 119.703 120.570 0.026 0.000 2.969 13 I HA 0.770 4.940 4.170 -0.000 0.000 0.307 13 I C -0.610 175.513 176.117 0.009 0.000 1.149 13 I CA -1.270 60.041 61.300 0.019 0.000 1.008 13 I CB 2.219 40.233 38.000 0.022 0.000 1.232 13 I HN 0.420 nan 8.210 nan 0.000 0.435 14 K N 2.711 123.108 120.400 -0.004 0.000 2.298 14 K HA 0.751 5.071 4.320 -0.000 0.000 0.280 14 K C -0.590 175.996 176.600 -0.024 0.000 1.032 14 K CA 0.099 56.375 56.287 -0.018 0.000 0.958 14 K CB 1.337 33.815 32.500 -0.037 0.000 0.978 14 K HN 0.817 nan 8.250 nan 0.000 0.472 15 A N 2.683 125.490 122.820 -0.022 0.000 2.486 15 A HA 0.396 4.716 4.320 -0.000 0.000 0.300 15 A C -1.419 176.146 177.584 -0.030 0.000 1.048 15 A CA -0.710 51.313 52.037 -0.024 0.000 0.696 15 A CB 1.368 20.364 19.000 -0.008 0.000 1.278 15 A HN 0.619 nan 8.150 nan 0.000 0.405 16 Q N 1.706 121.484 119.800 -0.036 0.000 2.331 16 Q HA 0.567 4.906 4.340 -0.000 0.000 0.257 16 Q C -1.545 174.431 176.000 -0.039 0.000 0.957 16 Q CA -0.334 55.447 55.803 -0.037 0.000 0.923 16 Q CB 1.132 29.849 28.738 -0.036 0.000 1.212 16 Q HN 0.549 nan 8.270 nan 0.000 0.443 17 V N 4.135 124.016 119.914 -0.055 0.000 2.384 17 V HA 0.211 4.331 4.120 -0.000 0.000 0.287 17 V C -0.541 175.489 176.094 -0.106 0.000 1.020 17 V CA -0.742 61.517 62.300 -0.069 0.000 0.850 17 V CB 1.628 33.410 31.823 -0.070 0.000 0.987 17 V HN 0.726 nan 8.190 nan 0.000 0.436 18 D N 3.185 123.531 120.400 -0.090 0.000 2.441 18 D HA 0.236 4.876 4.640 -0.000 0.000 0.231 18 D C 1.188 177.411 176.300 -0.127 0.000 1.073 18 D CA -0.122 53.814 54.000 -0.106 0.000 0.850 18 D CB 1.951 42.717 40.800 -0.056 0.000 1.062 18 D HN 0.654 nan 8.370 nan 0.000 0.524 19 T N 0.633 115.048 114.554 -0.231 0.000 3.113 19 T HA -0.062 4.288 4.350 -0.000 0.000 0.256 19 T C 0.845 175.481 174.700 -0.106 0.000 1.131 19 T CA 0.346 62.282 62.100 -0.274 0.000 1.074 19 T CB -0.283 68.090 68.868 -0.825 0.000 0.944 19 T HN 0.613 nan 8.240 nan 0.000 0.516 20 Q N -0.010 119.741 119.800 -0.082 0.000 2.460 20 Q HA -0.210 4.130 4.340 -0.000 0.000 0.248 20 Q C 0.975 176.971 176.000 -0.006 0.000 0.847 20 Q CA 1.368 57.156 55.803 -0.025 0.000 1.214 20 Q CB -2.785 25.958 28.738 0.008 0.000 1.523 20 Q HN 0.882 nan 8.270 nan 0.000 0.602 21 T N -4.193 110.338 114.554 -0.038 0.000 2.975 21 T HA 0.333 4.683 4.350 -0.000 0.000 0.257 21 T C 0.548 175.236 174.700 -0.019 0.000 1.003 21 T CA 0.591 62.697 62.100 0.009 0.000 0.932 21 T CB 0.672 69.600 68.868 0.100 0.000 1.087 21 T HN 0.401 nan 8.240 nan 0.000 0.512 22 S N 0.672 116.328 115.700 -0.074 0.000 2.703 22 S HA 0.489 4.959 4.470 -0.000 0.000 0.273 22 S C -0.740 173.815 174.600 -0.076 0.000 1.178 22 S CA -1.059 57.105 58.200 -0.060 0.000 0.838 22 S CB 0.527 63.659 63.200 -0.113 0.000 1.178 22 S HN 0.731 nan 8.310 nan 0.000 0.494 23 H N -0.236 118.805 119.070 -0.049 0.000 2.771 23 H HA 0.610 5.166 4.556 -0.000 0.000 0.364 23 H C -3.003 172.287 175.328 -0.062 0.000 1.133 23 H CA -1.029 54.992 56.048 -0.046 0.000 1.423 23 H CB -0.795 28.947 29.762 -0.034 0.000 1.425 23 H HN 0.319 nan 8.280 nan 0.000 0.606 24 P HA 0.135 nan 4.420 nan 0.000 0.268 24 P C -0.875 176.376 177.300 -0.082 0.000 1.205 24 P CA -0.032 63.029 63.100 -0.065 0.000 0.771 24 P CB 0.628 32.330 31.700 0.003 0.000 0.858 25 K N 0.895 121.209 120.400 -0.143 0.000 2.395 25 K HA 0.531 4.851 4.320 -0.000 0.000 0.247 25 K C -0.533 176.032 176.600 -0.059 0.000 0.973 25 K CA -0.765 55.456 56.287 -0.110 0.000 0.828 25 K CB 1.556 33.941 32.500 -0.193 0.000 1.272 25 K HN 0.212 nan 8.250 nan 0.000 0.439 26 T N 2.494 117.030 114.554 -0.031 0.000 2.771 26 T HA 0.436 4.786 4.350 -0.000 0.000 0.291 26 T C 0.108 174.793 174.700 -0.026 0.000 0.954 26 T CA -0.532 61.552 62.100 -0.027 0.000 1.045 26 T CB -0.107 68.751 68.868 -0.018 0.000 0.917 26 T HN 0.481 nan 8.240 nan 0.000 0.484 27 I N -0.166 120.391 120.570 -0.021 0.000 3.002 27 I HA 0.727 4.897 4.170 -0.000 0.000 0.310 27 I C -0.442 175.674 176.117 -0.002 0.000 1.087 27 I CA -1.328 59.967 61.300 -0.009 0.000 1.017 27 I CB 2.274 40.274 38.000 0.000 0.000 1.226 27 I HN 0.398 nan 8.210 nan 0.000 0.443 28 E N 2.501 122.703 120.200 0.005 0.000 2.109 28 E HA 0.688 5.038 4.350 -0.000 0.000 0.278 28 E C -1.101 175.514 176.600 0.026 0.000 0.954 28 E CA -0.712 55.694 56.400 0.010 0.000 0.779 28 E CB 1.435 31.138 29.700 0.006 0.000 1.093 28 E HN 0.838 nan 8.360 nan 0.000 0.401 29 A N 4.274 127.114 122.820 0.032 0.000 2.350 29 A HA 0.482 4.802 4.320 -0.000 0.000 0.324 29 A C -1.147 176.470 177.584 0.056 0.000 1.118 29 A CA -0.807 51.261 52.037 0.052 0.000 0.783 29 A CB 1.049 20.079 19.000 0.049 0.000 1.236 29 A HN 0.655 nan 8.150 nan 0.000 0.457 30 L N 2.419 123.689 121.223 0.077 0.000 2.319 30 L HA 0.426 4.766 4.340 -0.000 0.000 0.280 30 L C -0.622 176.286 176.870 0.064 0.000 1.099 30 L CA 0.110 54.996 54.840 0.076 0.000 0.828 30 L CB 0.216 42.341 42.059 0.110 0.000 1.150 30 L HN 0.570 nan 8.230 nan 0.000 0.442 31 L N 5.397 126.650 121.223 0.050 0.000 2.325 31 L HA 0.312 4.652 4.340 -0.000 0.000 0.284 31 L C -0.493 176.400 176.870 0.039 0.000 1.089 31 L CA -0.048 54.817 54.840 0.041 0.000 0.836 31 L CB 0.454 42.535 42.059 0.037 0.000 1.184 31 L HN 0.607 nan 8.230 nan 0.000 0.444 32 D N 1.544 121.963 120.400 0.032 0.000 2.440 32 D HA 0.117 4.757 4.640 -0.000 0.000 0.252 32 D C 1.081 177.387 176.300 0.010 0.000 1.180 32 D CA -0.391 53.624 54.000 0.024 0.000 0.894 32 D CB 1.506 42.322 40.800 0.026 0.000 1.111 32 D HN 0.545 nan 8.370 nan 0.000 0.544 33 T N -0.216 114.344 114.554 0.010 0.000 3.035 33 T HA 0.050 4.400 4.350 -0.000 0.000 0.268 33 T C 1.624 176.320 174.700 -0.008 0.000 1.109 33 T CA 0.614 62.716 62.100 0.003 0.000 1.119 33 T CB 0.084 68.956 68.868 0.007 0.000 0.900 33 T HN 0.305 nan 8.240 nan 0.000 0.503 34 G N 0.557 109.350 108.800 -0.011 0.000 3.088 34 G HA2 0.519 4.479 3.960 -0.000 0.000 0.212 34 G HA3 0.519 4.479 3.960 -0.000 0.000 0.212 34 G C 0.363 175.236 174.900 -0.045 0.000 1.173 34 G CA -0.040 45.045 45.100 -0.025 0.000 0.779 34 G HN 0.791 nan 8.290 nan 0.000 0.540 35 A N 0.332 123.126 122.820 -0.043 0.000 2.260 35 A HA 0.523 4.843 4.320 -0.000 0.000 0.314 35 A C 0.696 178.243 177.584 -0.062 0.000 1.257 35 A CA -0.493 51.502 52.037 -0.070 0.000 0.871 35 A CB 0.845 19.806 19.000 -0.065 0.000 1.166 35 A HN 0.048 nan 8.150 nan 0.000 0.522 36 D N 1.288 121.641 120.400 -0.078 0.000 2.178 36 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 36 D C 0.570 176.835 176.300 -0.059 0.000 0.980 36 D CA 1.690 55.651 54.000 -0.064 0.000 0.842 36 D CB 0.079 40.834 40.800 -0.075 0.000 0.948 36 D HN 0.651 nan 8.370 nan 0.000 0.472 37 M N -0.645 118.908 119.600 -0.078 0.000 2.550 37 M HA 0.223 4.703 4.480 -0.000 0.000 0.292 37 M C -1.028 175.238 176.300 -0.057 0.000 1.221 37 M CA -0.442 54.820 55.300 -0.063 0.000 0.873 37 M CB 2.416 34.970 32.600 -0.077 0.000 1.727 37 M HN -0.338 nan 8.290 nan 0.000 0.459 38 T N 2.254 116.796 114.554 -0.020 0.000 2.919 38 T HA 0.431 4.781 4.350 -0.000 0.000 0.302 38 T C -0.825 173.890 174.700 0.025 0.000 1.031 38 T CA -0.300 61.805 62.100 0.008 0.000 1.127 38 T CB 0.586 69.470 68.868 0.027 0.000 0.952 38 T HN 0.434 nan 8.240 nan 0.000 0.540 39 V N 5.045 124.997 119.914 0.064 0.000 2.487 39 V HA 0.590 4.710 4.120 -0.000 0.000 0.298 39 V C 0.055 176.260 176.094 0.185 0.000 1.028 39 V CA -0.856 61.527 62.300 0.138 0.000 0.860 39 V CB 1.259 33.185 31.823 0.172 0.000 0.991 39 V HN 0.793 nan 8.190 nan 0.000 0.427 40 I N 2.751 123.451 120.570 0.217 0.000 2.892 40 I HA 0.774 4.944 4.170 -0.000 0.000 0.306 40 I C -2.777 173.488 176.117 0.248 0.000 1.078 40 I CA -2.894 58.529 61.300 0.205 0.000 1.032 40 I CB 2.681 40.783 38.000 0.169 0.000 1.229 40 I HN 0.324 nan 8.210 nan 0.000 0.435 41 P HA 0.218 nan 4.420 nan 0.000 0.275 41 P C 0.648 178.091 177.300 0.240 0.000 1.227 41 P CA -0.036 63.174 63.100 0.183 0.000 0.781 41 P CB 1.493 33.259 31.700 0.109 0.000 0.906 42 I N 2.246 122.933 120.570 0.195 0.000 2.700 42 I HA -0.244 3.926 4.170 -0.000 0.000 0.261 42 I C 1.876 178.142 176.117 0.248 0.000 1.219 42 I CA 1.095 62.533 61.300 0.230 0.000 1.463 42 I CB -0.107 37.927 38.000 0.057 0.000 1.092 42 I HN 0.342 nan 8.210 nan 0.000 0.452 43 A N 0.402 123.304 122.820 0.138 0.000 2.125 43 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 43 A C 2.124 179.741 177.584 0.055 0.000 1.156 43 A CA 1.129 53.213 52.037 0.079 0.000 0.671 43 A CB -0.697 18.324 19.000 0.034 0.000 0.794 43 A HN 0.537 nan 8.150 nan 0.000 0.459 44 L N -1.957 119.298 121.223 0.053 0.000 2.217 44 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 44 L C 0.243 176.988 176.870 -0.207 0.000 1.107 44 L CA 0.153 54.908 54.840 -0.141 0.000 0.783 44 L CB -0.247 41.643 42.059 -0.282 0.000 0.919 44 L HN 0.307 nan 8.230 nan 0.000 0.442 45 F N -0.219 119.715 119.950 -0.026 0.000 2.379 45 F HA 0.186 4.713 4.527 -0.000 0.000 0.332 45 F C 1.175 176.965 175.800 -0.017 0.000 1.096 45 F CA -0.918 57.071 58.000 -0.019 0.000 1.105 45 F CB 0.998 39.995 39.000 -0.006 0.000 1.189 45 F HN -0.144 nan 8.300 nan 0.000 0.515 46 S N 0.464 116.264 115.700 0.166 0.000 2.584 46 S HA 0.050 4.520 4.470 -0.000 0.000 0.270 46 S C 1.089 175.751 174.600 0.104 0.000 1.346 46 S CA -0.222 58.039 58.200 0.101 0.000 1.018 46 S CB 0.940 64.183 63.200 0.072 0.000 0.899 46 S HN 0.695 nan 8.310 nan 0.000 0.542 47 S N 1.466 117.203 115.700 0.063 0.000 2.402 47 S HA -0.201 4.269 4.470 -0.000 0.000 0.233 47 S C 0.743 175.363 174.600 0.034 0.000 1.030 47 S CA 1.291 59.517 58.200 0.043 0.000 1.003 47 S CB -1.039 62.178 63.200 0.029 0.000 0.813 47 S HN 0.983 nan 8.310 nan 0.000 0.477 48 N N 0.644 119.366 118.700 0.038 0.000 2.610 48 N HA 0.228 4.968 4.740 -0.000 0.000 0.309 48 N C -1.127 174.402 175.510 0.031 0.000 1.536 48 N CA -0.318 52.747 53.050 0.025 0.000 0.954 48 N CB 0.047 38.546 38.487 0.020 0.000 1.310 48 N HN -0.040 nan 8.380 nan 0.000 0.502 49 T N 2.057 116.635 114.554 0.040 0.000 2.814 49 T HA 0.274 4.623 4.350 -0.000 0.000 0.297 49 T C -2.372 172.317 174.700 -0.019 0.000 0.956 49 T CA -0.826 61.297 62.100 0.039 0.000 1.123 49 T CB 0.753 69.670 68.868 0.083 0.000 0.902 49 T HN 0.210 nan 8.240 nan 0.000 0.528 50 P HA 0.359 nan 4.420 nan 0.000 0.276 50 P C -0.907 176.356 177.300 -0.060 0.000 1.264 50 P CA -0.207 62.876 63.100 -0.028 0.000 0.769 50 P CB 0.273 31.968 31.700 -0.008 0.000 0.840 51 L N 3.279 124.447 121.223 -0.091 0.000 2.362 51 L HA 0.485 4.824 4.340 -0.000 0.000 0.271 51 L C 0.571 177.399 176.870 -0.069 0.000 1.002 51 L CA -1.032 53.737 54.840 -0.119 0.000 0.818 51 L CB 2.165 44.099 42.059 -0.208 0.000 1.298 51 L HN 0.185 nan 8.230 nan 0.000 0.420 52 K N 1.667 122.037 120.400 -0.050 0.000 2.144 52 K HA 0.314 4.634 4.320 -0.000 0.000 0.270 52 K C -0.618 175.971 176.600 -0.017 0.000 1.005 52 K CA -0.924 55.347 56.287 -0.026 0.000 0.932 52 K CB 0.811 33.301 32.500 -0.015 0.000 1.021 52 K HN 0.397 nan 8.250 nan 0.000 0.462 53 N N 1.053 119.748 118.700 -0.008 0.000 2.508 53 N HA 0.133 4.873 4.740 -0.000 0.000 0.264 53 N C -0.231 175.289 175.510 0.016 0.000 1.216 53 N CA 0.361 53.414 53.050 0.005 0.000 0.943 53 N CB 1.287 39.777 38.487 0.004 0.000 1.113 53 N HN 0.528 nan 8.380 nan 0.000 0.447 54 T N -0.758 113.817 114.554 0.036 0.000 2.802 54 T HA 0.451 4.801 4.350 -0.000 0.000 0.311 54 T C -1.215 173.517 174.700 0.054 0.000 1.405 54 T CA -0.520 61.600 62.100 0.034 0.000 1.016 54 T CB 0.656 69.540 68.868 0.027 0.000 1.352 54 T HN 0.284 nan 8.240 nan 0.000 0.498 55 S N 0.845 116.563 115.700 0.029 0.000 2.549 55 S HA 0.846 5.316 4.470 -0.000 0.000 0.297 55 S C -1.000 173.599 174.600 -0.003 0.000 1.115 55 S CA -0.623 57.596 58.200 0.031 0.000 1.059 55 S CB 1.626 64.832 63.200 0.009 0.000 1.046 55 S HN 0.605 nan 8.310 nan 0.000 0.506 56 V N 2.778 122.691 119.914 -0.001 0.000 2.760 56 V HA 0.434 4.554 4.120 -0.000 0.000 0.309 56 V C -0.783 175.255 176.094 -0.093 0.000 1.077 56 V CA -0.688 61.543 62.300 -0.115 0.000 0.910 56 V CB 1.978 33.611 31.823 -0.318 0.000 1.008 56 V HN 0.759 nan 8.190 nan 0.000 0.424 57 L N 3.739 124.889 121.223 -0.122 0.000 2.264 57 L HA 0.828 5.168 4.340 -0.000 0.000 0.289 57 L C 0.535 177.328 176.870 -0.128 0.000 1.044 57 L CA 0.301 55.083 54.840 -0.097 0.000 0.807 57 L CB 1.121 43.132 42.059 -0.079 0.000 1.192 57 L HN 0.882 nan 8.230 nan 0.000 0.425 58 G N 1.641 110.375 108.800 -0.110 0.000 3.135 58 G HA2 0.495 4.455 3.960 -0.000 0.000 0.278 58 G HA3 0.495 4.455 3.960 -0.000 0.000 0.278 58 G C 0.502 175.355 174.900 -0.080 0.000 1.302 58 G CA 0.230 45.259 45.100 -0.119 0.000 0.880 58 G HN 0.684 nan 8.290 nan 0.000 0.574 59 A N -0.756 122.023 122.820 -0.068 0.000 1.873 59 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 59 A C 2.249 179.814 177.584 -0.032 0.000 1.193 59 A CA 2.550 54.565 52.037 -0.037 0.000 0.629 59 A CB -1.024 17.967 19.000 -0.015 0.000 0.826 59 A HN 1.483 nan 8.150 nan 0.000 0.447 60 G N -1.690 107.088 108.800 -0.037 0.000 3.262 60 G HA2 0.495 4.455 3.960 -0.000 0.000 0.228 60 G HA3 0.495 4.455 3.960 -0.000 0.000 0.228 60 G C 0.768 175.647 174.900 -0.035 0.000 1.197 60 G CA 0.643 45.725 45.100 -0.030 0.000 0.819 60 G HN 1.656 nan 8.290 nan 0.000 0.531 61 G N -0.596 108.179 108.800 -0.041 0.000 2.466 61 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.316 61 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.316 61 G C -0.493 174.381 174.900 -0.043 0.000 1.270 61 G CA -0.380 44.698 45.100 -0.037 0.000 0.982 61 G HN 0.581 nan 8.290 nan 0.000 0.506 62 Q N -0.267 119.514 119.800 -0.031 0.000 2.286 62 Q HA 0.582 4.922 4.340 -0.000 0.000 0.257 62 Q C 0.146 176.138 176.000 -0.014 0.000 0.941 62 Q CA 0.471 56.260 55.803 -0.024 0.000 0.912 62 Q CB 1.011 29.739 28.738 -0.016 0.000 1.192 62 Q HN 0.860 nan 8.270 nan 0.000 0.410 63 T N 2.770 117.327 114.554 0.006 0.000 2.807 63 T HA 0.270 4.620 4.350 -0.000 0.000 0.279 63 T C 0.082 174.836 174.700 0.091 0.000 0.993 63 T CA -0.470 61.652 62.100 0.035 0.000 0.970 63 T CB 1.515 70.379 68.868 -0.007 0.000 0.950 63 T HN 0.765 nan 8.240 nan 0.000 0.441 64 Q N 2.114 121.962 119.800 0.081 0.000 2.396 64 Q HA 0.189 4.529 4.340 -0.000 0.000 0.209 64 Q C 1.017 177.072 176.000 0.091 0.000 0.906 64 Q CA 0.566 56.416 55.803 0.079 0.000 0.927 64 Q CB 0.532 29.298 28.738 0.047 0.000 1.069 64 Q HN 0.631 nan 8.270 nan 0.000 0.523 65 D N -1.352 119.121 120.400 0.121 0.000 2.262 65 D HA -0.007 4.632 4.640 -0.000 0.000 0.212 65 D C 1.285 177.595 176.300 0.016 0.000 0.964 65 D CA 0.793 54.840 54.000 0.079 0.000 0.875 65 D CB 0.143 41.007 40.800 0.107 0.000 0.996 65 D HN 0.348 nan 8.370 nan 0.000 0.497 66 H N -1.352 117.629 119.070 -0.148 0.000 2.470 66 H HA 0.076 4.632 4.556 -0.000 0.000 0.289 66 H C -0.013 174.916 175.328 -0.666 0.000 1.033 66 H CA 0.557 56.337 56.048 -0.447 0.000 1.331 66 H CB 0.545 29.910 29.762 -0.662 0.000 1.414 66 H HN 0.075 nan 8.280 nan 0.000 0.545 67 F N 0.584 120.583 119.950 0.081 0.000 2.551 67 F HA 0.374 4.901 4.527 -0.000 0.000 0.316 67 F C 0.098 175.892 175.800 -0.010 0.000 1.089 67 F CA -1.096 56.919 58.000 0.025 0.000 0.915 67 F CB 1.721 40.722 39.000 0.002 0.000 1.186 67 F HN -0.314 nan 8.300 nan 0.000 0.456 68 K N 2.223 122.708 120.400 0.142 0.000 2.306 68 K HA 0.664 4.984 4.320 -0.000 0.000 0.236 68 K C -1.085 175.539 176.600 0.039 0.000 1.013 68 K CA -0.842 55.470 56.287 0.043 0.000 0.857 68 K CB 2.350 34.818 32.500 -0.053 0.000 1.214 68 K HN 0.572 nan 8.250 nan 0.000 0.449 69 L N 1.273 122.495 121.223 -0.001 0.000 2.317 69 L HA 0.305 4.644 4.340 -0.000 0.000 0.281 69 L C 0.672 177.520 176.870 -0.037 0.000 1.024 69 L CA -0.769 54.068 54.840 -0.004 0.000 0.810 69 L CB 1.791 43.850 42.059 0.001 0.000 1.240 69 L HN 0.759 nan 8.230 nan 0.000 0.427 70 T N -1.485 113.063 114.554 -0.011 0.000 2.900 70 T HA 0.065 4.414 4.350 -0.000 0.000 0.307 70 T C 1.062 175.773 174.700 0.018 0.000 1.065 70 T CA -0.173 61.930 62.100 0.005 0.000 1.105 70 T CB 1.077 70.023 68.868 0.130 0.000 0.979 70 T HN 0.721 nan 8.240 nan 0.000 0.544 71 S N 1.738 117.454 115.700 0.025 0.000 2.475 71 S HA 0.249 4.719 4.470 -0.000 0.000 0.224 71 S C 0.676 175.302 174.600 0.043 0.000 1.042 71 S CA -0.393 57.822 58.200 0.025 0.000 0.935 71 S CB -0.297 62.913 63.200 0.017 0.000 0.801 71 S HN 0.627 nan 8.310 nan 0.000 0.509 72 L N 2.060 123.324 121.223 0.070 0.000 2.344 72 L HA 0.528 4.868 4.340 -0.000 0.000 0.272 72 L C -2.642 174.271 176.870 0.072 0.000 1.035 72 L CA -2.818 52.062 54.840 0.067 0.000 0.807 72 L CB 1.089 43.194 42.059 0.076 0.000 1.237 72 L HN -0.074 nan 8.230 nan 0.000 0.442 73 P HA 0.022 nan 4.420 nan 0.000 0.268 73 P C -1.006 176.324 177.300 0.051 0.000 1.208 73 P CA -0.100 63.028 63.100 0.046 0.000 0.777 73 P CB 0.586 32.303 31.700 0.029 0.000 0.875 74 V N 3.557 123.499 119.914 0.047 0.000 2.459 74 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 74 V C 0.105 176.206 176.094 0.012 0.000 1.029 74 V CA -0.501 61.818 62.300 0.030 0.000 0.874 74 V CB 1.297 33.151 31.823 0.052 0.000 0.985 74 V HN 0.290 nan 8.190 nan 0.000 0.438 75 L N 5.982 127.201 121.223 -0.005 0.000 2.309 75 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 75 L C -0.367 176.496 176.870 -0.013 0.000 1.036 75 L CA 0.069 54.906 54.840 -0.005 0.000 0.806 75 L CB 1.455 43.510 42.059 -0.007 0.000 1.220 75 L HN 0.435 nan 8.230 nan 0.000 0.429 76 I N 2.778 123.344 120.570 -0.006 0.000 2.478 76 I HA 0.457 4.627 4.170 -0.000 0.000 0.287 76 I C -0.473 175.640 176.117 -0.007 0.000 1.042 76 I CA -0.640 60.655 61.300 -0.008 0.000 1.067 76 I CB 1.889 39.890 38.000 0.001 0.000 1.233 76 I HN 0.524 nan 8.210 nan 0.000 0.431 77 R N 6.158 126.650 120.500 -0.014 0.000 2.387 77 R HA 0.680 5.020 4.340 -0.000 0.000 0.314 77 R C -0.976 175.310 176.300 -0.023 0.000 0.958 77 R CA -0.657 55.433 56.100 -0.016 0.000 0.846 77 R CB 1.896 32.184 30.300 -0.020 0.000 1.147 77 R HN 0.491 nan 8.270 nan 0.000 0.447 78 L N 4.336 125.550 121.223 -0.015 0.000 2.399 78 L HA 0.374 4.714 4.340 -0.000 0.000 0.265 78 L C -1.362 175.478 176.870 -0.049 0.000 1.089 78 L CA -2.190 52.639 54.840 -0.019 0.000 0.802 78 L CB 0.845 42.908 42.059 0.008 0.000 1.180 78 L HN 0.334 nan 8.230 nan 0.000 0.454 79 P HA -0.244 nan 4.420 nan 0.000 0.216 79 P C 0.537 177.639 177.300 -0.330 0.000 1.151 79 P CA 1.899 64.842 63.100 -0.261 0.000 0.953 79 P CB 0.055 31.622 31.700 -0.222 0.000 0.789 80 F N -1.805 118.148 119.950 0.005 0.000 2.916 80 F HA 0.272 4.799 4.527 -0.000 0.000 0.294 80 F C 0.696 176.498 175.800 0.003 0.000 1.189 80 F CA -0.028 57.974 58.000 0.004 0.000 1.369 80 F CB -0.015 38.986 39.000 0.003 0.000 0.961 80 F HN -0.312 nan 8.300 nan 0.000 0.508 81 R N -0.953 119.607 120.500 0.100 0.000 2.575 81 R HA 0.315 4.655 4.340 -0.000 0.000 0.293 81 R C 1.133 177.453 176.300 0.034 0.000 0.983 81 R CA -0.183 55.958 56.100 0.069 0.000 0.887 81 R CB 1.180 31.512 30.300 0.052 0.000 1.184 81 R HN 0.129 nan 8.270 nan 0.000 0.445 82 T N -2.518 112.057 114.554 0.035 0.000 3.043 82 T HA 0.020 4.370 4.350 -0.000 0.000 0.263 82 T C 0.675 175.383 174.700 0.014 0.000 1.094 82 T CA 0.428 62.541 62.100 0.020 0.000 1.127 82 T CB 0.077 68.959 68.868 0.023 0.000 0.905 82 T HN 0.383 nan 8.240 nan 0.000 0.490 83 T N 5.468 120.033 114.554 0.018 0.000 2.752 83 T HA 0.366 4.716 4.350 -0.000 0.000 0.295 83 T C -2.346 172.360 174.700 0.011 0.000 0.923 83 T CA -1.000 61.108 62.100 0.014 0.000 1.112 83 T CB 0.922 69.800 68.868 0.016 0.000 0.884 83 T HN 0.345 nan 8.240 nan 0.000 0.525 84 P HA 0.361 nan 4.420 nan 0.000 0.278 84 P C -0.258 177.046 177.300 0.007 0.000 1.238 84 P CA -0.641 62.462 63.100 0.005 0.000 0.794 84 P CB 0.816 32.517 31.700 0.002 0.000 0.955 85 I N 1.525 122.100 120.570 0.007 0.000 2.556 85 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 85 I C 0.180 176.302 176.117 0.009 0.000 1.114 85 I CA -0.112 61.193 61.300 0.009 0.000 1.418 85 I CB 0.696 38.702 38.000 0.010 0.000 1.394 85 I HN 0.023 nan 8.210 nan 0.000 0.552 86 V N 7.779 127.699 119.914 0.010 0.000 2.444 86 V HA 0.403 4.523 4.120 -0.000 0.000 0.294 86 V C -0.142 175.961 176.094 0.014 0.000 1.022 86 V CA -0.605 61.702 62.300 0.011 0.000 0.850 86 V CB 1.443 33.272 31.823 0.011 0.000 0.992 86 V HN 0.438 nan 8.190 nan 0.000 0.426 87 L N 3.838 125.072 121.223 0.018 0.000 2.296 87 L HA 0.411 4.751 4.340 -0.000 0.000 0.286 87 L C 1.452 178.337 176.870 0.024 0.000 1.023 87 L CA -0.294 54.558 54.840 0.020 0.000 0.812 87 L CB 1.821 43.895 42.059 0.025 0.000 1.223 87 L HN 0.621 nan 8.230 nan 0.000 0.421 88 T N 0.150 114.716 114.554 0.019 0.000 2.788 88 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 88 T C 0.703 175.420 174.700 0.027 0.000 1.044 88 T CA 1.411 63.524 62.100 0.021 0.000 1.139 88 T CB -0.032 68.844 68.868 0.014 0.000 0.867 88 T HN 0.760 nan 8.240 nan 0.000 0.454 89 S N -0.419 115.297 115.700 0.027 0.000 2.570 89 S HA 0.646 5.116 4.470 -0.000 0.000 0.270 89 S C -0.747 173.875 174.600 0.037 0.000 1.149 89 S CA -1.136 57.085 58.200 0.035 0.000 0.837 89 S CB 1.774 64.987 63.200 0.023 0.000 1.124 89 S HN 0.589 nan 8.310 nan 0.000 0.465 90 C N 1.547 120.880 119.300 0.056 0.000 3.291 90 C HA 0.802 5.262 4.460 -0.000 0.000 0.316 90 C C -0.869 174.160 174.990 0.065 0.000 1.391 90 C CA -1.057 57.994 59.018 0.054 0.000 1.394 90 C CB -0.240 27.541 27.740 0.069 0.000 1.744 90 C HN 1.047 nan 8.230 nan 0.000 0.461 91 L N 1.815 123.070 121.223 0.052 0.000 2.418 91 L HA 0.650 4.990 4.340 -0.000 0.000 0.265 91 L C -0.280 176.699 176.870 0.180 0.000 1.143 91 L CA -0.346 54.543 54.840 0.081 0.000 0.809 91 L CB 1.349 43.390 42.059 -0.031 0.000 1.124 91 L HN 0.628 nan 8.230 nan 0.000 0.456 92 V N 1.009 121.053 119.914 0.218 0.000 2.443 92 V HA 0.165 4.285 4.120 -0.000 0.000 0.293 92 V C -0.582 175.649 176.094 0.230 0.000 1.021 92 V CA -0.701 61.715 62.300 0.192 0.000 0.848 92 V CB 1.716 33.519 31.823 -0.034 0.000 0.998 92 V HN 0.626 nan 8.190 nan 0.000 0.424 93 D N 3.528 124.082 120.400 0.256 0.000 2.336 93 D HA 0.107 4.747 4.640 -0.000 0.000 0.249 93 D C 1.482 177.780 176.300 -0.005 0.000 1.213 93 D CA 0.279 54.337 54.000 0.097 0.000 0.870 93 D CB 1.779 42.766 40.800 0.312 0.000 1.076 93 D HN 0.717 nan 8.370 nan 0.000 0.483 94 T N 1.284 115.756 114.554 -0.137 0.000 3.072 94 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 94 T C 1.348 175.975 174.700 -0.122 0.000 1.127 94 T CA 0.629 62.657 62.100 -0.120 0.000 1.107 94 T CB 0.096 68.869 68.868 -0.158 0.000 0.910 94 T HN 0.102 nan 8.240 nan 0.000 0.513 95 K N 1.113 121.436 120.400 -0.128 0.000 2.393 95 K HA 0.268 4.587 4.320 -0.000 0.000 0.193 95 K C 0.579 177.156 176.600 -0.037 0.000 1.026 95 K CA -0.187 56.044 56.287 -0.093 0.000 1.064 95 K CB -0.160 32.290 32.500 -0.084 0.000 0.833 95 K HN 0.245 nan 8.250 nan 0.000 0.521 96 N N 0.932 119.641 118.700 0.015 0.000 2.735 96 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 96 N C -0.399 175.075 175.510 -0.060 0.000 1.083 96 N CA 0.954 54.013 53.050 0.016 0.000 0.703 96 N CB -1.682 36.800 38.487 -0.009 0.000 1.005 96 N HN 0.491 nan 8.380 nan 0.000 0.550 97 N N -1.238 117.395 118.700 -0.110 0.000 2.409 97 N HA 0.039 4.779 4.740 -0.000 0.000 0.174 97 N C -0.186 175.023 175.510 -0.503 0.000 1.037 97 N CA 0.487 53.209 53.050 -0.546 0.000 0.898 97 N CB 0.263 37.877 38.487 -1.455 0.000 1.010 97 N HN 0.253 nan 8.380 nan 0.000 0.445 98 W N 0.890 122.239 121.300 0.081 0.000 2.739 98 W HA 0.651 5.311 4.660 -0.000 0.000 0.331 98 W C -1.176 175.406 176.519 0.105 0.000 1.049 98 W CA -1.030 56.382 57.345 0.111 0.000 1.234 98 W CB 1.422 30.995 29.460 0.188 0.000 1.404 98 W HN -0.271 nan 8.180 nan 0.000 0.477 99 A N 5.149 128.128 122.820 0.265 0.000 2.332 99 A HA 0.844 5.164 4.320 -0.000 0.000 0.300 99 A C -1.155 176.534 177.584 0.176 0.000 1.153 99 A CA -0.537 51.613 52.037 0.189 0.000 0.764 99 A CB 0.834 19.899 19.000 0.109 0.000 1.174 99 A HN 0.551 nan 8.150 nan 0.000 0.467 100 I N 3.924 124.588 120.570 0.156 0.000 2.512 100 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 100 I C -0.889 175.271 176.117 0.072 0.000 1.069 100 I CA -0.617 60.753 61.300 0.118 0.000 1.056 100 I CB 1.894 39.963 38.000 0.116 0.000 1.229 100 I HN 0.437 nan 8.210 nan 0.000 0.429 101 I N 5.385 125.988 120.570 0.055 0.000 2.322 101 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 101 I C 0.918 177.049 176.117 0.024 0.000 1.060 101 I CA 0.373 61.695 61.300 0.036 0.000 1.309 101 I CB 0.656 38.676 38.000 0.033 0.000 1.415 101 I HN 0.657 nan 8.210 nan 0.000 0.492 102 G N 6.272 115.079 108.800 0.012 0.000 2.702 102 G HA2 0.378 4.338 3.960 -0.000 0.000 0.254 102 G HA3 0.378 4.338 3.960 -0.000 0.000 0.254 102 G C 0.854 175.753 174.900 -0.001 0.000 1.380 102 G CA -0.469 44.630 45.100 -0.003 0.000 1.042 102 G HN 0.542 nan 8.290 nan 0.000 0.557 103 R N -0.196 120.299 120.500 -0.008 0.000 2.189 103 R HA -0.043 4.297 4.340 -0.000 0.000 0.218 103 R C 2.133 178.432 176.300 -0.002 0.000 1.074 103 R CA 1.335 57.433 56.100 -0.004 0.000 0.991 103 R CB -0.066 30.228 30.300 -0.009 0.000 0.883 103 R HN 0.690 nan 8.270 nan 0.000 0.457 104 D N 1.020 121.416 120.400 -0.006 0.000 2.104 104 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 104 D C 1.667 177.969 176.300 0.004 0.000 0.994 104 D CA 1.669 55.668 54.000 -0.002 0.000 0.830 104 D CB -0.418 40.379 40.800 -0.004 0.000 0.959 104 D HN 0.160 nan 8.370 nan 0.000 0.452 105 A N 0.401 123.226 122.820 0.007 0.000 1.897 105 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 105 A C 2.562 180.154 177.584 0.012 0.000 1.181 105 A CA 0.833 52.877 52.037 0.011 0.000 0.620 105 A CB -0.830 18.179 19.000 0.015 0.000 0.821 105 A HN 0.254 nan 8.150 nan 0.000 0.443 106 L N -0.648 120.583 121.223 0.012 0.000 2.131 106 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 106 L C 2.841 179.719 176.870 0.013 0.000 1.092 106 L CA 1.688 56.537 54.840 0.015 0.000 0.759 106 L CB -0.458 41.610 42.059 0.015 0.000 0.903 106 L HN 0.599 nan 8.230 nan 0.000 0.435 107 Q N 0.049 119.855 119.800 0.010 0.000 2.050 107 Q HA -0.267 4.072 4.340 -0.000 0.000 0.202 107 Q C 2.211 178.216 176.000 0.010 0.000 0.980 107 Q CA 1.710 57.519 55.803 0.009 0.000 0.840 107 Q CB -0.003 28.739 28.738 0.006 0.000 0.898 107 Q HN 0.542 nan 8.270 nan 0.000 0.424 108 Q N -0.618 119.188 119.800 0.010 0.000 2.167 108 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 108 Q C 2.027 178.034 176.000 0.012 0.000 0.970 108 Q CA 1.331 57.140 55.803 0.010 0.000 0.855 108 Q CB 0.031 28.776 28.738 0.010 0.000 0.911 108 Q HN 0.642 nan 8.270 nan 0.000 0.438 109 C N -0.878 118.431 119.300 0.014 0.000 2.589 109 C HA 0.323 4.783 4.460 -0.000 0.000 0.307 109 C C 0.295 175.294 174.990 0.016 0.000 1.328 109 C CA -0.721 58.307 59.018 0.017 0.000 1.742 109 C CB -1.014 26.738 27.740 0.020 0.000 2.037 109 C HN 0.431 nan 8.230 nan 0.000 0.592 110 Q N 0.448 120.256 119.800 0.014 0.000 2.457 110 Q HA -0.156 4.184 4.340 -0.000 0.000 0.283 110 Q C 0.701 176.711 176.000 0.016 0.000 1.234 110 Q CA 0.716 56.527 55.803 0.013 0.000 0.877 110 Q CB -1.781 26.963 28.738 0.011 0.000 1.250 110 Q HN 0.973 nan 8.270 nan 0.000 0.481 111 G N 0.267 109.079 108.800 0.019 0.000 2.442 111 G HA2 0.446 4.406 3.960 -0.000 0.000 0.249 111 G HA3 0.446 4.406 3.960 -0.000 0.000 0.249 111 G C 0.208 175.124 174.900 0.027 0.000 1.263 111 G CA 0.178 45.292 45.100 0.024 0.000 0.846 111 G HN 0.417 nan 8.290 nan 0.000 0.555 112 V N 0.776 120.712 119.914 0.036 0.000 3.040 112 V HA 0.672 4.792 4.120 -0.000 0.000 0.312 112 V C -0.033 176.099 176.094 0.064 0.000 1.115 112 V CA -1.403 60.925 62.300 0.048 0.000 0.998 112 V CB 1.838 33.694 31.823 0.056 0.000 1.042 112 V HN 0.637 nan 8.190 nan 0.000 0.433 113 L N 2.642 123.904 121.223 0.066 0.000 2.334 113 L HA 0.529 4.869 4.340 -0.000 0.000 0.277 113 L C -1.214 175.737 176.870 0.136 0.000 1.075 113 L CA -0.578 54.308 54.840 0.077 0.000 0.804 113 L CB 1.475 43.557 42.059 0.039 0.000 1.174 113 L HN 0.898 nan 8.230 nan 0.000 0.438 114 Y N 4.525 124.828 120.300 0.005 0.000 2.326 114 Y HA 0.506 5.056 4.550 -0.000 0.000 0.329 114 Y C -1.330 174.573 175.900 0.005 0.000 0.973 114 Y CA -0.915 57.188 58.100 0.005 0.000 1.162 114 Y CB 1.123 39.586 38.460 0.005 0.000 1.147 114 Y HN 0.320 nan 8.280 nan 0.000 0.456 115 L N 8.876 129.730 121.223 -0.614 0.000 2.298 115 L HA 0.543 4.883 4.340 -0.000 0.000 0.284 115 L C -1.935 174.417 176.870 -0.863 0.000 1.013 115 L CA -1.898 52.600 54.840 -0.569 0.000 0.824 115 L CB 0.973 42.875 42.059 -0.261 0.000 1.221 115 L HN 0.576 nan 8.230 nan 0.000 0.418 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.837 63.100 -0.439 0.000 0.800 116 P CB 0.000 31.624 31.700 -0.127 0.000 0.726