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 3ofs_1_B DATA FIRST_RESID 46 DATA SEQUENCE WRQTWSGPGT TKRFPETVLA RcVKYTEIHP EMRHVDcQSV WDAFKGAFIS DATA SEQUENCE KHPcDITEED YQPLMKLGTQ TVPcNKILLW SRIKDLAHQF TQVQRDMFTL DATA SEQUENCE ADTLLGYLAD DLTWcGEFDT SKINYQScPD WRKDcSNNPV SVFWKTVSRR DATA SEQUENCE FAEAAcDVVH VMLDGSRSKI FDKDSTFGSV EVHNLQPEKV QTLEAWVIHG DATA SEQUENCE XXEDSRDLcQ DPTIKELESI ISKRNIQFSc KNIYRP 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 46 W HA 0.000 nan 4.660 nan 0.000 0.303 46 W C 0.000 176.576 176.519 0.095 0.000 1.175 46 W CA 0.000 57.390 57.345 0.075 0.000 1.226 46 W CB 0.000 29.477 29.460 0.028 0.000 1.126 47 R N 2.146 122.811 120.500 0.275 0.000 2.589 47 R HA 0.650 4.995 4.340 0.008 0.000 0.293 47 R C -0.243 176.073 176.300 0.027 0.000 0.963 47 R CA -0.474 55.725 56.100 0.165 0.000 0.905 47 R CB 1.819 32.195 30.300 0.126 0.000 1.144 47 R HN 0.624 nan 8.270 nan 0.000 0.459 48 Q N 1.509 121.209 119.800 -0.166 0.000 2.301 48 Q HA 0.367 4.712 4.340 0.008 0.000 0.267 48 Q C -0.954 174.671 176.000 -0.625 0.000 1.035 48 Q CA -0.968 54.597 55.803 -0.398 0.000 0.856 48 Q CB 1.882 30.287 28.738 -0.555 0.000 1.337 48 Q HN 0.658 nan 8.270 nan 0.000 0.450 49 T N -0.543 113.751 114.554 -0.433 0.000 2.907 49 T HA 0.363 4.718 4.350 0.008 0.000 0.298 49 T C -0.674 173.736 174.700 -0.483 0.000 1.017 49 T CA -0.527 61.367 62.100 -0.344 0.000 1.118 49 T CB 0.267 69.060 68.868 -0.125 0.000 0.948 49 T HN 0.607 nan 8.240 nan 0.000 0.531 50 W N 0.681 121.987 121.300 0.009 0.000 2.594 50 W HA 0.528 5.194 4.660 0.009 0.000 0.365 50 W C 1.551 178.071 176.519 0.000 0.000 1.196 50 W CA -1.050 56.294 57.345 -0.002 0.000 1.258 50 W CB 1.117 30.565 29.460 -0.019 0.000 1.405 50 W HN 0.632 nan 8.180 nan 0.000 0.640 51 S N 0.113 115.984 115.700 0.285 0.000 2.446 51 S HA 0.095 4.570 4.470 0.008 0.000 0.225 51 S C 0.770 175.441 174.600 0.119 0.000 1.016 51 S CA 0.516 58.806 58.200 0.150 0.000 0.943 51 S CB -0.324 62.947 63.200 0.119 0.000 0.786 51 S HN 0.556 nan 8.310 nan 0.000 0.508 52 G N 2.596 111.472 108.800 0.127 0.000 2.502 52 G HA2 0.498 4.463 3.960 0.008 0.000 0.305 52 G HA3 0.498 4.463 3.960 0.008 0.000 0.305 52 G C -2.866 172.071 174.900 0.062 0.000 1.190 52 G CA -1.546 43.594 45.100 0.066 0.000 0.933 52 G HN 0.053 nan 8.290 nan 0.000 0.503 53 P HA 0.160 nan 4.420 nan 0.000 0.269 53 P C 0.691 178.004 177.300 0.022 0.000 1.209 53 P CA 0.027 63.149 63.100 0.036 0.000 0.776 53 P CB 0.887 32.602 31.700 0.026 0.000 0.876 54 G N 1.600 110.430 108.800 0.051 0.000 2.653 54 G HA2 0.163 4.127 3.960 0.008 0.000 0.265 54 G HA3 0.163 4.127 3.960 0.008 0.000 0.265 54 G C -0.299 174.601 174.900 -0.001 0.000 1.237 54 G CA -0.304 44.819 45.100 0.040 0.000 0.946 54 G HN 0.455 nan 8.290 nan 0.000 0.522 55 T N 0.902 115.414 114.554 -0.070 0.000 2.946 55 T HA 0.185 4.539 4.350 0.008 0.000 0.312 55 T C 0.890 175.646 174.700 0.093 0.000 1.066 55 T CA 0.403 62.418 62.100 -0.142 0.000 1.138 55 T CB 0.169 68.787 68.868 -0.417 0.000 1.014 55 T HN 0.503 nan 8.240 nan 0.000 0.544 56 T N 5.080 119.684 114.554 0.083 0.000 2.934 56 T HA 0.047 4.402 4.350 0.008 0.000 0.306 56 T C 0.692 175.577 174.700 0.309 0.000 1.042 56 T CA -0.089 62.124 62.100 0.188 0.000 1.145 56 T CB 0.170 69.166 68.868 0.214 0.000 0.982 56 T HN 0.393 nan 8.240 nan 0.000 0.544 57 K N 2.990 123.524 120.400 0.223 0.000 2.451 57 K HA 0.150 4.475 4.320 0.008 0.000 0.280 57 K C 0.633 177.319 176.600 0.142 0.000 1.020 57 K CA -0.010 56.371 56.287 0.156 0.000 1.008 57 K CB 0.236 32.769 32.500 0.054 0.000 0.917 57 K HN 0.533 nan 8.250 nan 0.000 0.478 58 R N 0.906 121.475 120.500 0.115 0.000 3.654 58 R HA -0.226 4.119 4.340 0.008 0.000 0.302 58 R C 0.563 176.920 176.300 0.096 0.000 1.166 58 R CA 0.402 56.539 56.100 0.062 0.000 0.810 58 R CB -2.418 27.880 30.300 -0.004 0.000 1.323 58 R HN 0.666 nan 8.270 nan 0.000 0.478 59 F N 1.874 121.873 119.950 0.082 0.000 2.046 59 F HA -0.079 4.451 4.527 0.005 0.000 0.297 59 F C -0.651 174.992 175.800 -0.262 0.000 1.123 59 F CA 1.753 59.745 58.000 -0.014 0.000 1.199 59 F CB -0.771 38.294 39.000 0.108 0.000 0.972 59 F HN -0.020 nan 8.300 nan 0.000 0.474 60 P HA -0.189 nan 4.420 nan 0.000 0.214 60 P C 1.298 178.037 177.300 -0.935 0.000 1.163 60 P CA 2.305 64.712 63.100 -1.155 0.000 0.889 60 P CB -0.078 31.294 31.700 -0.547 0.000 0.790 61 E N -1.114 118.799 120.200 -0.478 0.000 2.077 61 E HA -0.116 4.239 4.350 0.008 0.000 0.193 61 E C 2.020 178.428 176.600 -0.319 0.000 0.989 61 E CA 1.639 57.831 56.400 -0.346 0.000 0.800 61 E CB -1.263 28.320 29.700 -0.194 0.000 0.746 61 E HN 0.227 nan 8.360 nan 0.000 0.452 62 T N 0.318 114.695 114.554 -0.295 0.000 2.708 62 T HA -0.133 4.222 4.350 0.008 0.000 0.266 62 T C 2.041 176.550 174.700 -0.317 0.000 1.037 62 T CA 1.268 63.226 62.100 -0.237 0.000 1.146 62 T CB -0.343 68.434 68.868 -0.151 0.000 0.865 62 T HN -0.029 nan 8.240 nan 0.000 0.435 63 V N 1.473 121.056 119.914 -0.551 0.000 2.343 63 V HA -0.125 4.000 4.120 0.008 0.000 0.247 63 V C 2.506 178.402 176.094 -0.330 0.000 1.051 63 V CA 1.450 63.436 62.300 -0.524 0.000 1.036 63 V CB -0.706 30.611 31.823 -0.843 0.000 0.654 63 V HN 0.417 nan 8.190 nan 0.000 0.451 64 L N -0.064 120.907 121.223 -0.421 0.000 1.994 64 L HA -0.164 4.180 4.340 0.008 0.000 0.208 64 L C 2.769 179.562 176.870 -0.128 0.000 1.071 64 L CA 1.699 56.383 54.840 -0.259 0.000 0.745 64 L CB -0.809 41.053 42.059 -0.328 0.000 0.892 64 L HN 0.367 nan 8.230 nan 0.000 0.431 65 A N -0.042 122.698 122.820 -0.133 0.000 1.940 65 A HA -0.235 4.090 4.320 0.008 0.000 0.219 65 A C 2.346 179.947 177.584 0.027 0.000 1.176 65 A CA 1.662 53.668 52.037 -0.053 0.000 0.631 65 A CB -0.513 18.449 19.000 -0.063 0.000 0.814 65 A HN 0.340 nan 8.150 nan 0.000 0.446 66 R N -1.416 119.105 120.500 0.035 0.000 2.092 66 R HA -0.123 4.222 4.340 0.008 0.000 0.231 66 R C 2.383 178.851 176.300 0.281 0.000 1.119 66 R CA 1.330 57.560 56.100 0.217 0.000 0.970 66 R CB -0.790 29.572 30.300 0.104 0.000 0.864 66 R HN 0.686 nan 8.270 nan 0.000 0.440 67 c N 0.274 118.956 118.600 0.137 0.000 2.453 67 c HA -0.045 4.529 4.570 0.008 0.000 0.277 67 c C 2.591 176.761 174.090 0.133 0.000 1.262 67 c CA 0.582 56.991 56.329 0.133 0.000 1.718 67 c CB -0.715 41.837 42.510 0.071 0.000 2.031 67 c HN 0.278 nan 8.230 nan 0.000 0.480 68 V N 1.350 121.312 119.914 0.079 0.000 2.332 68 V HA -0.244 3.881 4.120 0.008 0.000 0.248 68 V C 2.663 178.797 176.094 0.066 0.000 1.055 68 V CA 2.448 64.783 62.300 0.057 0.000 1.038 68 V CB -0.868 30.968 31.823 0.022 0.000 0.651 68 V HN 0.611 nan 8.190 nan 0.000 0.450 69 K N -0.944 119.509 120.400 0.089 0.000 2.002 69 K HA -0.242 4.083 4.320 0.008 0.000 0.209 69 K C 2.263 178.876 176.600 0.022 0.000 1.048 69 K CA 2.045 58.369 56.287 0.062 0.000 0.930 69 K CB -0.371 32.199 32.500 0.117 0.000 0.714 69 K HN 0.510 nan 8.250 nan 0.000 0.438 70 Y N 1.662 121.929 120.300 -0.054 0.000 2.128 70 Y HA -0.284 4.272 4.550 0.010 0.000 0.284 70 Y C 2.453 178.360 175.900 0.012 0.000 1.154 70 Y CA 2.570 60.621 58.100 -0.082 0.000 1.149 70 Y CB -0.429 37.995 38.460 -0.060 0.000 0.976 70 Y HN 0.316 nan 8.280 nan 0.000 0.505 71 T N -2.762 111.917 114.554 0.208 0.000 2.915 71 T HA -0.138 4.216 4.350 0.008 0.000 0.269 71 T C 1.526 176.231 174.700 0.008 0.000 1.071 71 T CA 1.456 63.626 62.100 0.117 0.000 1.132 71 T CB -0.340 68.581 68.868 0.089 0.000 0.878 71 T HN 0.463 nan 8.240 nan 0.000 0.479 72 E N 0.447 120.632 120.200 -0.025 0.000 2.274 72 E HA 0.090 4.444 4.350 0.008 0.000 0.194 72 E C 1.839 178.356 176.600 -0.138 0.000 0.996 72 E CA 0.674 57.037 56.400 -0.062 0.000 0.840 72 E CB -0.139 29.534 29.700 -0.045 0.000 0.772 72 E HN 0.609 nan 8.360 nan 0.000 0.491 73 I N -0.654 119.757 120.570 -0.265 0.000 2.556 73 I HA -0.073 4.101 4.170 0.008 0.000 0.251 73 I C 0.344 176.166 176.117 -0.491 0.000 1.105 73 I CA 0.444 61.469 61.300 -0.458 0.000 1.436 73 I CB 0.174 37.713 38.000 -0.768 0.000 1.139 73 I HN -0.019 nan 8.210 nan 0.000 0.438 74 H N 2.179 121.106 119.070 -0.239 0.000 2.685 74 H HA 0.163 4.724 4.556 0.009 0.000 0.286 74 H C -1.666 173.625 175.328 -0.061 0.000 1.102 74 H CA -1.784 54.159 56.048 -0.175 0.000 1.254 74 H CB 0.588 30.176 29.762 -0.290 0.000 1.397 74 H HN -0.003 nan 8.280 nan 0.000 0.473 75 P HA -0.257 nan 4.420 nan 0.000 0.216 75 P C 1.464 178.813 177.300 0.083 0.000 1.150 75 P CA 1.133 64.264 63.100 0.052 0.000 0.837 75 P CB 0.493 32.217 31.700 0.039 0.000 0.786 76 E N -0.505 119.760 120.200 0.108 0.000 2.187 76 E HA -0.186 4.169 4.350 0.008 0.000 0.199 76 E C 1.150 177.827 176.600 0.129 0.000 1.004 76 E CA 1.231 57.710 56.400 0.132 0.000 0.813 76 E CB -0.208 29.571 29.700 0.132 0.000 0.736 76 E HN 0.082 nan 8.360 nan 0.000 0.468 77 M N 0.006 119.644 119.600 0.063 0.000 2.493 77 M HA 0.132 4.616 4.480 0.008 0.000 0.244 77 M C 1.228 177.440 176.300 -0.146 0.000 1.182 77 M CA 0.191 55.429 55.300 -0.104 0.000 0.981 77 M CB 0.167 32.808 32.600 0.070 0.000 1.551 77 M HN -0.062 nan 8.290 nan 0.000 0.476 78 R N 0.593 121.075 120.500 -0.029 0.000 2.193 78 R HA -0.111 4.234 4.340 0.008 0.000 0.229 78 R C 2.213 178.519 176.300 0.009 0.000 1.110 78 R CA 1.270 57.373 56.100 0.005 0.000 0.988 78 R CB -0.664 29.664 30.300 0.047 0.000 0.871 78 R HN 0.568 nan 8.270 nan 0.000 0.458 79 H N -1.811 117.294 119.070 0.058 0.000 2.524 79 H HA 0.068 4.628 4.556 0.006 0.000 0.282 79 H C -0.057 175.303 175.328 0.053 0.000 1.016 79 H CA 0.265 56.343 56.048 0.049 0.000 1.270 79 H CB -0.254 29.534 29.762 0.044 0.000 1.394 79 H HN -0.111 nan 8.280 nan 0.000 0.568 80 V N 2.881 122.647 119.914 -0.247 0.000 2.555 80 V HA -0.009 4.115 4.120 0.008 0.000 0.286 80 V C 0.308 176.404 176.094 0.003 0.000 1.044 80 V CA -0.289 61.958 62.300 -0.087 0.000 1.026 80 V CB 1.407 33.151 31.823 -0.132 0.000 0.981 80 V HN 0.285 nan 8.190 nan 0.000 0.480 81 D N 3.101 123.527 120.400 0.043 0.000 2.274 81 D HA 0.197 4.842 4.640 0.008 0.000 0.239 81 D C 0.726 177.062 176.300 0.061 0.000 1.104 81 D CA -0.325 53.706 54.000 0.051 0.000 0.840 81 D CB 1.623 42.458 40.800 0.057 0.000 1.100 81 D HN 0.591 nan 8.370 nan 0.000 0.477 82 c N 2.844 121.479 118.600 0.058 0.000 2.432 82 c HA -0.098 4.476 4.570 0.008 0.000 0.280 82 c C 2.372 176.527 174.090 0.109 0.000 1.353 82 c CA 0.285 56.658 56.329 0.073 0.000 1.766 82 c CB -0.561 41.978 42.510 0.050 0.000 1.924 82 c HN 0.693 nan 8.230 nan 0.000 0.509 83 Q N 1.672 121.530 119.800 0.097 0.000 2.050 83 Q HA -0.140 4.204 4.340 0.008 0.000 0.202 83 Q C 2.225 178.318 176.000 0.155 0.000 0.980 83 Q CA 2.405 58.289 55.803 0.136 0.000 0.840 83 Q CB -0.422 28.372 28.738 0.094 0.000 0.898 83 Q HN 0.593 nan 8.270 nan 0.000 0.424 84 S N -0.818 114.945 115.700 0.105 0.000 2.383 84 S HA -0.099 4.376 4.470 0.008 0.000 0.227 84 S C 1.933 176.589 174.600 0.094 0.000 1.026 84 S CA 1.107 59.356 58.200 0.082 0.000 0.981 84 S CB -0.341 62.898 63.200 0.064 0.000 0.818 84 S HN 0.265 nan 8.310 nan 0.000 0.472 85 V N 1.307 121.295 119.914 0.124 0.000 2.343 85 V HA -0.191 3.934 4.120 0.008 0.000 0.247 85 V C 1.932 178.165 176.094 0.231 0.000 1.051 85 V CA 1.614 64.003 62.300 0.149 0.000 1.036 85 V CB -0.682 31.226 31.823 0.142 0.000 0.654 85 V HN 0.731 nan 8.190 nan 0.000 0.451 86 W N 1.193 122.517 121.300 0.041 0.000 2.358 86 W HA -0.192 4.475 4.660 0.013 0.000 0.303 86 W C 2.098 178.640 176.519 0.037 0.000 1.208 86 W CA 1.747 59.098 57.345 0.011 0.000 1.274 86 W CB -0.203 29.217 29.460 -0.067 0.000 1.138 86 W HN 0.344 nan 8.180 nan 0.000 0.515 87 D N 0.861 121.198 120.400 -0.104 0.000 2.116 87 D HA -0.204 4.441 4.640 0.008 0.000 0.193 87 D C 2.351 178.525 176.300 -0.211 0.000 0.998 87 D CA 2.481 56.346 54.000 -0.225 0.000 0.836 87 D CB -0.885 39.873 40.800 -0.070 0.000 0.951 87 D HN 0.194 nan 8.370 nan 0.000 0.449 88 A N -0.257 122.520 122.820 -0.072 0.000 1.929 88 A HA -0.091 4.233 4.320 0.008 0.000 0.216 88 A C 2.178 179.765 177.584 0.006 0.000 1.176 88 A CA 0.715 52.731 52.037 -0.035 0.000 0.628 88 A CB -0.940 18.068 19.000 0.013 0.000 0.816 88 A HN 0.282 nan 8.150 nan 0.000 0.444 89 F N 0.411 120.286 119.950 -0.124 0.000 2.051 89 F HA -0.208 4.327 4.527 0.012 0.000 0.296 89 F C 2.410 178.101 175.800 -0.183 0.000 1.122 89 F CA 1.861 59.830 58.000 -0.051 0.000 1.201 89 F CB -0.069 38.901 39.000 -0.050 0.000 0.978 89 F HN 0.103 nan 8.300 nan 0.000 0.472 90 K N -0.023 120.160 120.400 -0.362 0.000 2.059 90 K HA -0.226 4.098 4.320 0.008 0.000 0.212 90 K C 2.118 178.340 176.600 -0.630 0.000 1.050 90 K CA 1.434 57.249 56.287 -0.786 0.000 0.927 90 K CB -0.895 31.001 32.500 -1.007 0.000 0.714 90 K HN 0.468 nan 8.250 nan 0.000 0.447 91 G N 0.362 108.945 108.800 -0.362 0.000 2.470 91 G HA2 -0.236 3.729 3.960 0.008 0.000 0.220 91 G HA3 -0.236 3.729 3.960 0.008 0.000 0.220 91 G C 1.464 176.232 174.900 -0.220 0.000 1.121 91 G CA 0.906 45.847 45.100 -0.265 0.000 0.766 91 G HN 0.382 nan 8.290 nan 0.000 0.553 92 A N 0.522 123.238 122.820 -0.173 0.000 1.969 92 A HA 0.220 4.545 4.320 0.008 0.000 0.218 92 A C 1.943 179.432 177.584 -0.159 0.000 1.169 92 A CA 1.631 53.511 52.037 -0.263 0.000 0.635 92 A CB -0.299 18.379 19.000 -0.536 0.000 0.810 92 A HN 0.865 nan 8.150 nan 0.000 0.445 93 F N -3.184 116.701 119.950 -0.108 0.000 2.834 93 F HA 0.493 5.022 4.527 0.004 0.000 0.332 93 F C 0.080 175.883 175.800 0.005 0.000 1.056 93 F CA -1.229 56.765 58.000 -0.009 0.000 1.178 93 F CB 0.209 39.317 39.000 0.180 0.000 1.037 93 F HN -0.175 nan 8.300 nan 0.000 0.580 94 I N 2.401 122.559 120.570 -0.688 0.000 2.692 94 I HA 0.029 4.204 4.170 0.008 0.000 0.284 94 I C 1.188 177.184 176.117 -0.201 0.000 1.159 94 I CA 0.538 61.565 61.300 -0.454 0.000 1.423 94 I CB 0.380 38.060 38.000 -0.532 0.000 1.380 94 I HN 0.474 nan 8.210 nan 0.000 0.580 95 S N 3.047 118.676 115.700 -0.119 0.000 3.561 95 S HA -0.198 4.277 4.470 0.008 0.000 0.318 95 S C 0.117 174.658 174.600 -0.097 0.000 1.181 95 S CA 0.935 59.055 58.200 -0.133 0.000 0.916 95 S CB -0.982 62.104 63.200 -0.191 0.000 0.966 95 S HN 0.663 nan 8.310 nan 0.000 0.550 96 K N 0.063 120.502 120.400 0.065 0.000 2.426 96 K HA 0.450 4.775 4.320 0.008 0.000 0.251 96 K C -0.435 176.369 176.600 0.341 0.000 0.941 96 K CA -0.903 55.521 56.287 0.228 0.000 0.808 96 K CB 1.206 33.795 32.500 0.148 0.000 1.265 96 K HN 0.250 nan 8.250 nan 0.000 0.432 97 H N 3.824 123.115 119.070 0.369 0.000 3.004 97 H HA 0.026 4.585 4.556 0.006 0.000 0.316 97 H C -1.649 173.771 175.328 0.153 0.000 1.014 97 H CA -1.180 55.031 56.048 0.272 0.000 1.454 97 H CB 0.952 30.824 29.762 0.185 0.000 1.472 97 H HN 0.288 nan 8.280 nan 0.000 0.571 98 P HA -0.030 nan 4.420 nan 0.000 0.242 98 P C 0.139 177.259 177.300 -0.301 0.000 1.197 98 P CA 0.562 63.505 63.100 -0.262 0.000 0.765 98 P CB -0.002 31.428 31.700 -0.449 0.000 0.936 99 c N -0.762 117.745 118.600 -0.156 0.000 3.038 99 c HA 0.246 4.821 4.570 0.008 0.000 0.279 99 c C 1.032 175.197 174.090 0.126 0.000 1.276 99 c CA 0.005 56.337 56.329 0.004 0.000 1.697 99 c CB -0.919 41.657 42.510 0.110 0.000 2.032 99 c HN 0.164 nan 8.230 nan 0.000 0.636 100 D N 0.795 121.297 120.400 0.170 0.000 2.501 100 D HA 0.215 4.860 4.640 0.008 0.000 0.226 100 D C 0.271 176.639 176.300 0.113 0.000 1.198 100 D CA 0.096 54.183 54.000 0.144 0.000 0.830 100 D CB 0.154 41.057 40.800 0.173 0.000 1.014 100 D HN 0.251 nan 8.370 nan 0.000 0.496 101 I N 1.885 122.514 120.570 0.098 0.000 2.496 101 I HA 0.115 4.290 4.170 0.008 0.000 0.285 101 I C 1.293 177.474 176.117 0.107 0.000 1.080 101 I CA -0.014 61.346 61.300 0.100 0.000 1.404 101 I CB 0.601 38.675 38.000 0.124 0.000 1.403 101 I HN -0.080 nan 8.210 nan 0.000 0.539 102 T N 1.483 116.093 114.554 0.094 0.000 2.949 102 T HA 0.411 4.766 4.350 0.008 0.000 0.287 102 T C 0.858 175.646 174.700 0.146 0.000 1.034 102 T CA -0.724 61.437 62.100 0.101 0.000 1.018 102 T CB 1.970 70.879 68.868 0.068 0.000 1.135 102 T HN 0.564 nan 8.240 nan 0.000 0.532 103 E N -0.029 120.252 120.200 0.136 0.000 2.106 103 E HA -0.153 4.201 4.350 0.008 0.000 0.192 103 E C 1.795 178.474 176.600 0.131 0.000 0.984 103 E CA 1.010 57.504 56.400 0.157 0.000 0.806 103 E CB -0.063 29.688 29.700 0.086 0.000 0.750 103 E HN 0.786 nan 8.360 nan 0.000 0.458 104 E N 1.589 121.836 120.200 0.078 0.000 2.130 104 E HA -0.224 4.131 4.350 0.008 0.000 0.196 104 E C 1.460 178.079 176.600 0.032 0.000 0.998 104 E CA 1.444 57.874 56.400 0.049 0.000 0.806 104 E CB -0.148 29.572 29.700 0.033 0.000 0.738 104 E HN 0.162 nan 8.360 nan 0.000 0.459 105 D N -0.871 119.534 120.400 0.008 0.000 2.190 105 D HA -0.196 4.448 4.640 0.008 0.000 0.200 105 D C 1.082 177.294 176.300 -0.147 0.000 0.992 105 D CA 1.090 55.034 54.000 -0.092 0.000 0.854 105 D CB -0.203 40.496 40.800 -0.168 0.000 0.936 105 D HN 0.424 nan 8.370 nan 0.000 0.462 106 Y N -0.023 120.299 120.300 0.038 0.000 2.461 106 Y HA 0.026 4.578 4.550 0.003 0.000 0.277 106 Y C 2.182 178.067 175.900 -0.025 0.000 1.182 106 Y CA -0.243 57.864 58.100 0.012 0.000 1.276 106 Y CB 0.447 38.909 38.460 0.004 0.000 1.087 106 Y HN -0.176 nan 8.280 nan 0.000 0.519 107 Q N 1.161 121.018 119.800 0.095 0.000 2.079 107 Q HA -0.091 4.253 4.340 0.008 0.000 0.200 107 Q C -0.842 175.179 176.000 0.035 0.000 0.974 107 Q CA 1.682 57.516 55.803 0.053 0.000 0.840 107 Q CB -1.034 27.724 28.738 0.033 0.000 0.898 107 Q HN 0.229 nan 8.270 nan 0.000 0.430 108 P HA -0.131 nan 4.420 nan 0.000 0.217 108 P C 1.085 178.400 177.300 0.026 0.000 1.150 108 P CA 0.812 63.922 63.100 0.017 0.000 0.832 108 P CB -0.041 31.658 31.700 -0.001 0.000 0.787 109 L N -1.654 119.592 121.223 0.039 0.000 2.093 109 L HA -0.089 4.255 4.340 0.008 0.000 0.208 109 L C 2.077 178.954 176.870 0.011 0.000 1.085 109 L CA 1.940 56.799 54.840 0.031 0.000 0.755 109 L CB -1.076 41.003 42.059 0.033 0.000 0.904 109 L HN -0.125 nan 8.230 nan 0.000 0.435 110 M N -0.171 119.435 119.600 0.010 0.000 2.159 110 M HA -0.228 4.257 4.480 0.008 0.000 0.263 110 M C 2.232 178.537 176.300 0.009 0.000 1.063 110 M CA 1.829 57.120 55.300 -0.015 0.000 1.110 110 M CB -1.154 31.435 32.600 -0.018 0.000 1.374 110 M HN 0.411 nan 8.290 nan 0.000 0.411 111 K N 0.685 121.098 120.400 0.021 0.000 2.025 111 K HA -0.120 4.204 4.320 0.008 0.000 0.207 111 K C 1.963 178.591 176.600 0.047 0.000 1.049 111 K CA 1.189 57.494 56.287 0.031 0.000 0.933 111 K CB -0.161 32.355 32.500 0.027 0.000 0.714 111 K HN 0.282 nan 8.250 nan 0.000 0.438 112 L N 0.212 121.464 121.223 0.047 0.000 2.109 112 L HA -0.007 4.337 4.340 0.008 0.000 0.207 112 L C 2.214 179.122 176.870 0.064 0.000 1.086 112 L CA 1.183 56.062 54.840 0.066 0.000 0.760 112 L CB -0.255 41.839 42.059 0.058 0.000 0.910 112 L HN 0.451 nan 8.230 nan 0.000 0.437 113 G N -1.501 107.320 108.800 0.035 0.000 3.434 113 G HA2 0.007 3.972 3.960 0.008 0.000 0.258 113 G HA3 0.007 3.972 3.960 0.008 0.000 0.258 113 G C 0.408 175.315 174.900 0.012 0.000 1.128 113 G CA -0.102 45.004 45.100 0.011 0.000 0.792 113 G HN 0.054 nan 8.290 nan 0.000 0.539 114 T N 1.096 115.676 114.554 0.044 0.000 2.869 114 T HA 0.461 4.816 4.350 0.008 0.000 0.295 114 T C -0.032 174.724 174.700 0.093 0.000 0.987 114 T CA -0.373 61.762 62.100 0.057 0.000 1.109 114 T CB 0.809 69.709 68.868 0.054 0.000 0.932 114 T HN 0.491 nan 8.240 nan 0.000 0.518 115 Q N 2.466 122.327 119.800 0.101 0.000 2.423 115 Q HA 0.538 4.882 4.340 0.008 0.000 0.278 115 Q C -0.399 175.663 176.000 0.102 0.000 1.097 115 Q CA -1.087 54.789 55.803 0.121 0.000 0.809 115 Q CB 1.279 30.102 28.738 0.141 0.000 1.391 115 Q HN 0.660 nan 8.270 nan 0.000 0.428 116 T N -0.882 113.718 114.554 0.076 0.000 2.900 116 T HA 0.416 4.770 4.350 0.008 0.000 0.307 116 T C 0.502 175.190 174.700 -0.021 0.000 1.065 116 T CA -0.035 62.081 62.100 0.027 0.000 1.105 116 T CB 0.737 69.611 68.868 0.009 0.000 0.979 116 T HN 0.791 nan 8.240 nan 0.000 0.544 117 V N -0.990 118.864 119.914 -0.101 0.000 3.078 117 V HA 0.753 4.878 4.120 0.008 0.000 0.311 117 V C -2.775 173.110 176.094 -0.348 0.000 1.138 117 V CA -2.660 59.431 62.300 -0.349 0.000 1.007 117 V CB 1.589 33.258 31.823 -0.258 0.000 1.045 117 V HN 0.843 nan 8.190 nan 0.000 0.432 118 P HA 0.180 nan 4.420 nan 0.000 0.263 118 P C 1.144 178.327 177.300 -0.195 0.000 1.601 118 P CA -0.013 62.922 63.100 -0.274 0.000 1.161 118 P CB 0.074 31.636 31.700 -0.230 0.000 1.730 119 c N 1.485 120.001 118.600 -0.140 0.000 2.419 119 c HA -0.094 4.481 4.570 0.008 0.000 0.283 119 c C 1.779 175.825 174.090 -0.073 0.000 1.373 119 c CA 0.632 56.893 56.329 -0.114 0.000 1.781 119 c CB -1.724 40.728 42.510 -0.096 0.000 1.886 119 c HN 0.461 nan 8.230 nan 0.000 0.520 120 N N 0.032 118.707 118.700 -0.041 0.000 2.398 120 N HA 0.009 4.754 4.740 0.008 0.000 0.188 120 N C 0.626 176.167 175.510 0.051 0.000 1.122 120 N CA 0.449 53.497 53.050 -0.003 0.000 0.866 120 N CB -0.369 38.120 38.487 0.004 0.000 0.970 120 N HN 0.478 nan 8.380 nan 0.000 0.462 121 K N 0.811 121.250 120.400 0.065 0.000 2.792 121 K HA 0.284 4.609 4.320 0.008 0.000 0.207 121 K C -0.301 176.425 176.600 0.210 0.000 1.103 121 K CA -0.473 55.901 56.287 0.146 0.000 1.048 121 K CB 0.829 33.416 32.500 0.143 0.000 0.777 121 K HN 0.105 nan 8.250 nan 0.000 0.468 122 I N 2.019 122.677 120.570 0.146 0.000 2.471 122 I HA 0.106 4.280 4.170 0.008 0.000 0.286 122 I C 0.165 176.383 176.117 0.167 0.000 1.079 122 I CA -0.853 60.548 61.300 0.168 0.000 1.398 122 I CB 0.511 38.456 38.000 -0.091 0.000 1.403 122 I HN -0.026 nan 8.210 nan 0.000 0.530 123 L N 8.491 129.863 121.223 0.249 0.000 2.276 123 L HA 0.472 4.816 4.340 0.008 0.000 0.286 123 L C -0.492 176.511 176.870 0.222 0.000 1.024 123 L CA -0.053 54.897 54.840 0.183 0.000 0.826 123 L CB 0.708 42.907 42.059 0.232 0.000 1.211 123 L HN 0.386 nan 8.230 nan 0.000 0.422 124 L N 4.945 126.210 121.223 0.069 0.000 2.431 124 L HA 0.625 4.970 4.340 0.008 0.000 0.260 124 L C -0.549 176.294 176.870 -0.046 0.000 1.098 124 L CA -0.623 54.192 54.840 -0.041 0.000 0.800 124 L CB 1.182 43.203 42.059 -0.063 0.000 1.210 124 L HN 0.692 nan 8.230 nan 0.000 0.465 125 W N -0.484 120.721 121.300 -0.159 0.000 3.066 125 W HA 0.536 5.202 4.660 0.011 0.000 0.330 125 W C -1.637 174.745 176.519 -0.229 0.000 1.253 125 W CA -0.833 56.381 57.345 -0.218 0.000 1.187 125 W CB 1.416 30.824 29.460 -0.087 0.000 1.434 125 W HN 0.378 nan 8.180 nan 0.000 0.572 126 S N 1.404 117.200 115.700 0.160 0.000 2.779 126 S HA 0.499 4.973 4.470 0.008 0.000 0.293 126 S C -0.053 174.695 174.600 0.246 0.000 1.150 126 S CA -0.439 57.855 58.200 0.156 0.000 1.057 126 S CB 0.487 63.714 63.200 0.045 0.000 1.021 126 S HN 0.604 nan 8.310 nan 0.000 0.485 127 R N 2.132 122.825 120.500 0.323 0.000 3.525 127 R HA -0.149 4.196 4.340 0.008 0.000 0.276 127 R C 0.008 176.346 176.300 0.062 0.000 1.116 127 R CA 1.227 57.422 56.100 0.158 0.000 0.745 127 R CB -2.161 28.183 30.300 0.073 0.000 1.185 127 R HN 0.700 nan 8.270 nan 0.000 0.454 128 I N -1.338 119.248 120.570 0.026 0.000 3.013 128 I HA 0.064 4.239 4.170 0.008 0.000 0.321 128 I C 1.349 177.164 176.117 -0.503 0.000 1.497 128 I CA -0.404 60.809 61.300 -0.145 0.000 0.862 128 I CB 0.037 38.017 38.000 -0.035 0.000 1.654 128 I HN 0.211 nan 8.210 nan 0.000 0.609 129 K N 0.844 120.676 120.400 -0.947 0.000 2.015 129 K HA -0.253 4.072 4.320 0.008 0.000 0.216 129 K C 1.021 177.158 176.600 -0.771 0.000 1.052 129 K CA 2.799 58.126 56.287 -1.601 0.000 0.937 129 K CB 0.080 31.876 32.500 -1.174 0.000 0.719 129 K HN 0.419 nan 8.250 nan 0.000 0.446 130 D N 0.525 120.673 120.400 -0.421 0.000 2.117 130 D HA -0.164 4.480 4.640 0.008 0.000 0.197 130 D C 1.806 178.035 176.300 -0.119 0.000 0.987 130 D CA 0.797 54.673 54.000 -0.206 0.000 0.829 130 D CB -0.176 40.542 40.800 -0.137 0.000 0.961 130 D HN 0.119 nan 8.370 nan 0.000 0.460 131 L N 0.599 121.740 121.223 -0.137 0.000 2.093 131 L HA 0.024 4.368 4.340 0.008 0.000 0.208 131 L C 2.120 178.990 176.870 0.000 0.000 1.085 131 L CA 1.271 56.084 54.840 -0.045 0.000 0.755 131 L CB -0.974 41.062 42.059 -0.040 0.000 0.904 131 L HN 0.002 nan 8.230 nan 0.000 0.435 132 A N -1.375 121.381 122.820 -0.107 0.000 1.883 132 A HA -0.338 3.986 4.320 0.008 0.000 0.217 132 A C 2.304 179.952 177.584 0.106 0.000 1.186 132 A CA 2.086 54.114 52.037 -0.016 0.000 0.624 132 A CB -1.027 17.832 19.000 -0.235 0.000 0.822 132 A HN 0.636 nan 8.150 nan 0.000 0.444 133 H N -0.547 118.479 119.070 -0.074 0.000 2.423 133 H HA -0.037 4.524 4.556 0.007 0.000 0.297 133 H C 2.170 177.523 175.328 0.041 0.000 1.075 133 H CA 1.888 57.937 56.048 0.002 0.000 1.342 133 H CB -0.066 29.668 29.762 -0.047 0.000 1.395 133 H HN 0.625 nan 8.280 nan 0.000 0.530 134 Q N -1.093 118.756 119.800 0.081 0.000 2.119 134 Q HA -0.143 4.202 4.340 0.008 0.000 0.201 134 Q C 1.854 177.882 176.000 0.048 0.000 0.972 134 Q CA 1.429 57.258 55.803 0.044 0.000 0.847 134 Q CB -0.168 28.603 28.738 0.055 0.000 0.903 134 Q HN 0.481 nan 8.270 nan 0.000 0.433 135 F N 1.368 121.306 119.950 -0.021 0.000 2.134 135 F HA -0.227 4.304 4.527 0.007 0.000 0.299 135 F C 2.479 178.275 175.800 -0.007 0.000 1.097 135 F CA 1.807 59.809 58.000 0.002 0.000 1.264 135 F CB -0.269 38.772 39.000 0.068 0.000 1.001 135 F HN 0.102 nan 8.300 nan 0.000 0.479 136 T N -2.244 112.374 114.554 0.106 0.000 2.867 136 T HA -0.188 4.166 4.350 0.008 0.000 0.268 136 T C 1.782 176.406 174.700 -0.127 0.000 1.057 136 T CA 1.042 63.147 62.100 0.008 0.000 1.136 136 T CB -0.438 68.428 68.868 -0.004 0.000 0.874 136 T HN 0.280 nan 8.240 nan 0.000 0.466 137 Q N 0.990 120.682 119.800 -0.180 0.000 2.167 137 Q HA -0.024 4.321 4.340 0.008 0.000 0.202 137 Q C 2.768 178.684 176.000 -0.140 0.000 0.970 137 Q CA 1.606 57.317 55.803 -0.154 0.000 0.855 137 Q CB -0.506 28.153 28.738 -0.132 0.000 0.911 137 Q HN 0.766 nan 8.270 nan 0.000 0.438 138 V N -2.636 117.157 119.914 -0.202 0.000 2.341 138 V HA 0.069 4.194 4.120 0.008 0.000 0.240 138 V C 1.460 177.401 176.094 -0.256 0.000 1.035 138 V CA 1.209 63.373 62.300 -0.227 0.000 1.033 138 V CB -1.445 30.217 31.823 -0.267 0.000 0.678 138 V HN 0.179 nan 8.190 nan 0.000 0.464 139 Q N 1.069 120.625 119.800 -0.406 0.000 2.837 139 Q HA 0.533 4.877 4.340 0.008 0.000 0.235 139 Q C 1.687 177.626 176.000 -0.101 0.000 1.348 139 Q CA 0.459 56.092 55.803 -0.284 0.000 0.990 139 Q CB -0.913 27.576 28.738 -0.415 0.000 1.570 139 Q HN 0.892 nan 8.270 nan 0.000 0.575 140 R N 1.196 121.657 120.500 -0.065 0.000 2.211 140 R HA -0.182 4.163 4.340 0.008 0.000 0.240 140 R C 1.586 177.919 176.300 0.055 0.000 1.144 140 R CA 1.935 58.029 56.100 -0.009 0.000 0.992 140 R CB -0.713 29.582 30.300 -0.008 0.000 0.869 140 R HN 0.944 nan 8.270 nan 0.000 0.462 141 D N -0.896 119.546 120.400 0.069 0.000 2.317 141 D HA -0.023 4.621 4.640 0.008 0.000 0.211 141 D C 0.727 177.136 176.300 0.180 0.000 0.966 141 D CA 0.244 54.312 54.000 0.113 0.000 0.876 141 D CB -0.204 40.650 40.800 0.090 0.000 0.927 141 D HN 0.519 nan 8.370 nan 0.000 0.519 142 M N 0.063 119.783 119.600 0.201 0.000 2.274 142 M HA 0.314 4.798 4.480 0.008 0.000 0.344 142 M C -0.887 175.615 176.300 0.338 0.000 1.161 142 M CA -0.615 54.850 55.300 0.275 0.000 1.126 142 M CB 1.492 34.272 32.600 0.300 0.000 1.522 142 M HN -0.150 nan 8.290 nan 0.000 0.461 143 F N 1.782 121.859 119.950 0.212 0.000 2.460 143 F HA 0.422 4.952 4.527 0.006 0.000 0.341 143 F C 0.140 176.160 175.800 0.365 0.000 1.130 143 F CA -0.409 57.743 58.000 0.253 0.000 0.962 143 F CB 1.221 40.362 39.000 0.234 0.000 1.171 143 F HN 0.622 nan 8.300 nan 0.000 0.436 144 T N 2.699 117.271 114.554 0.031 0.000 2.948 144 T HA 0.281 4.636 4.350 0.008 0.000 0.285 144 T C 0.777 175.401 174.700 -0.127 0.000 1.019 144 T CA -0.775 61.439 62.100 0.191 0.000 1.013 144 T CB 1.583 70.630 68.868 0.298 0.000 1.117 144 T HN 0.631 nan 8.240 nan 0.000 0.533 145 L N 1.464 122.578 121.223 -0.183 0.000 2.083 145 L HA 0.128 4.473 4.340 0.008 0.000 0.209 145 L C 2.758 179.544 176.870 -0.140 0.000 1.083 145 L CA 2.347 56.876 54.840 -0.519 0.000 0.752 145 L CB -1.362 40.493 42.059 -0.341 0.000 0.899 145 L HN 0.942 nan 8.230 nan 0.000 0.433 146 A N -1.074 121.790 122.820 0.073 0.000 2.076 146 A HA -0.205 4.119 4.320 0.008 0.000 0.220 146 A C 1.733 179.402 177.584 0.142 0.000 1.160 146 A CA 1.859 53.989 52.037 0.155 0.000 0.653 146 A CB -0.668 18.429 19.000 0.162 0.000 0.801 146 A HN 0.578 nan 8.150 nan 0.000 0.455 147 D N -0.157 120.211 120.400 -0.053 0.000 2.340 147 D HA 0.028 4.673 4.640 0.008 0.000 0.220 147 D C 0.929 177.164 176.300 -0.108 0.000 1.039 147 D CA 0.977 54.898 54.000 -0.131 0.000 0.866 147 D CB -0.177 40.328 40.800 -0.491 0.000 0.913 147 D HN 0.595 nan 8.370 nan 0.000 0.523 148 T N -1.400 113.090 114.554 -0.107 0.000 2.874 148 T HA 0.187 4.542 4.350 0.008 0.000 0.281 148 T C 1.328 175.926 174.700 -0.171 0.000 0.994 148 T CA -0.810 61.280 62.100 -0.017 0.000 1.015 148 T CB 1.859 70.687 68.868 -0.066 0.000 1.028 148 T HN -0.178 nan 8.240 nan 0.000 0.523 149 L N 1.344 122.274 121.223 -0.489 0.000 1.989 149 L HA 0.039 4.384 4.340 0.008 0.000 0.211 149 L C 2.329 179.028 176.870 -0.286 0.000 1.071 149 L CA 1.600 55.902 54.840 -0.896 0.000 0.749 149 L CB -1.169 40.462 42.059 -0.714 0.000 0.890 149 L HN 0.825 nan 8.230 nan 0.000 0.431 150 L N -0.703 120.437 121.223 -0.139 0.000 2.046 150 L HA -0.127 4.217 4.340 0.008 0.000 0.208 150 L C 2.554 179.477 176.870 0.087 0.000 1.077 150 L CA 1.291 56.128 54.840 -0.006 0.000 0.747 150 L CB -1.464 40.564 42.059 -0.052 0.000 0.896 150 L HN 0.487 nan 8.230 nan 0.000 0.432 151 G N -1.034 107.807 108.800 0.068 0.000 2.446 151 G HA2 -0.355 3.609 3.960 0.008 0.000 0.217 151 G HA3 -0.355 3.609 3.960 0.008 0.000 0.217 151 G C 1.522 176.592 174.900 0.282 0.000 1.168 151 G CA 0.854 46.093 45.100 0.232 0.000 0.771 151 G HN 0.363 nan 8.290 nan 0.000 0.551 152 Y N 0.888 121.228 120.300 0.067 0.000 2.224 152 Y HA 0.009 4.562 4.550 0.006 0.000 0.289 152 Y C 2.616 178.563 175.900 0.079 0.000 1.146 152 Y CA 1.182 59.338 58.100 0.094 0.000 1.182 152 Y CB -0.076 38.454 38.460 0.116 0.000 0.983 152 Y HN 0.100 nan 8.280 nan 0.000 0.524 153 L N -0.723 120.573 121.223 0.123 0.000 2.046 153 L HA -0.193 4.152 4.340 0.008 0.000 0.208 153 L C 2.422 179.278 176.870 -0.023 0.000 1.077 153 L CA 1.338 56.196 54.840 0.031 0.000 0.747 153 L CB -0.630 41.474 42.059 0.075 0.000 0.896 153 L HN 0.326 nan 8.230 nan 0.000 0.432 154 A N -1.589 121.245 122.820 0.022 0.000 2.267 154 A HA -0.022 4.302 4.320 0.008 0.000 0.213 154 A C 0.462 178.269 177.584 0.372 0.000 1.192 154 A CA -0.268 51.793 52.037 0.041 0.000 0.851 154 A CB -0.320 18.388 19.000 -0.487 0.000 0.881 154 A HN 0.282 nan 8.150 nan 0.000 0.494 155 D N 1.586 122.176 120.400 0.317 0.000 2.520 155 D HA 0.124 4.769 4.640 0.008 0.000 0.243 155 D C -0.359 176.072 176.300 0.218 0.000 1.160 155 D CA 1.038 55.224 54.000 0.311 0.000 0.877 155 D CB 0.039 40.898 40.800 0.099 0.000 1.150 155 D HN 0.250 nan 8.370 nan 0.000 0.494 156 D N 1.694 122.232 120.400 0.230 0.000 2.837 156 D HA -0.193 4.451 4.640 0.008 0.000 0.230 156 D C -0.479 175.934 176.300 0.187 0.000 1.152 156 D CA 0.631 54.717 54.000 0.143 0.000 0.736 156 D CB -1.256 39.578 40.800 0.058 0.000 1.084 156 D HN 0.384 nan 8.370 nan 0.000 0.429 157 L N -0.715 120.701 121.223 0.321 0.000 2.322 157 L HA 0.620 4.965 4.340 0.008 0.000 0.269 157 L C 0.675 177.728 176.870 0.305 0.000 1.012 157 L CA -0.570 54.489 54.840 0.364 0.000 0.815 157 L CB 2.096 44.479 42.059 0.540 0.000 1.295 157 L HN -0.201 nan 8.230 nan 0.000 0.438 158 T N 0.252 114.894 114.554 0.147 0.000 2.876 158 T HA 0.640 4.995 4.350 0.008 0.000 0.289 158 T C -1.431 173.128 174.700 -0.236 0.000 1.014 158 T CA -0.445 61.565 62.100 -0.150 0.000 0.986 158 T CB 1.366 70.149 68.868 -0.142 0.000 1.021 158 T HN 0.619 nan 8.240 nan 0.000 0.458 159 W N 1.043 121.982 121.300 -0.601 0.000 3.213 159 W HA 0.698 5.360 4.660 0.003 0.000 0.318 159 W C -1.288 174.812 176.519 -0.698 0.000 1.248 159 W CA -1.263 55.534 57.345 -0.913 0.000 1.187 159 W CB 0.218 28.681 29.460 -1.660 0.000 1.403 159 W HN 1.014 nan 8.180 nan 0.000 0.556 160 c N 0.920 119.284 118.600 -0.393 0.000 3.253 160 c HA 0.986 5.560 4.570 0.008 0.000 0.342 160 c C 0.195 174.404 174.090 0.199 0.000 1.306 160 c CA 0.029 56.256 56.329 -0.170 0.000 1.207 160 c CB 1.311 43.664 42.510 -0.263 0.000 1.479 160 c HN 1.653 nan 8.230 nan 0.000 0.469 161 G N 0.130 109.143 108.800 0.355 0.000 3.217 161 G HA2 0.899 4.863 3.960 0.008 0.000 0.213 161 G HA3 0.899 4.863 3.960 0.008 0.000 0.213 161 G C -1.220 173.787 174.900 0.178 0.000 1.294 161 G CA -0.170 45.077 45.100 0.245 0.000 0.987 161 G HN 1.293 nan 8.290 nan 0.000 0.584 162 E N -1.516 118.784 120.200 0.167 0.000 2.356 162 E HA 0.391 4.745 4.350 0.008 0.000 0.275 162 E C -0.113 176.629 176.600 0.237 0.000 0.904 162 E CA -0.898 55.637 56.400 0.224 0.000 0.757 162 E CB 1.982 31.813 29.700 0.218 0.000 1.232 162 E HN 0.248 nan 8.360 nan 0.000 0.442 163 F N 2.121 122.187 119.950 0.194 0.000 2.134 163 F HA -0.153 4.376 4.527 0.003 0.000 0.299 163 F C 1.314 177.188 175.800 0.123 0.000 1.097 163 F CA 1.966 60.069 58.000 0.172 0.000 1.264 163 F CB 0.230 39.369 39.000 0.232 0.000 1.001 163 F HN 0.500 nan 8.300 nan 0.000 0.479 164 D N -0.548 119.996 120.400 0.240 0.000 2.317 164 D HA 0.004 4.649 4.640 0.008 0.000 0.211 164 D C 1.111 177.422 176.300 0.018 0.000 0.966 164 D CA 1.264 55.343 54.000 0.132 0.000 0.876 164 D CB -0.224 40.699 40.800 0.206 0.000 0.927 164 D HN 0.373 nan 8.370 nan 0.000 0.519 165 T N -2.780 111.784 114.554 0.016 0.000 2.864 165 T HA 0.373 4.727 4.350 0.008 0.000 0.289 165 T C 0.613 175.293 174.700 -0.032 0.000 1.082 165 T CA -0.627 61.472 62.100 -0.003 0.000 1.009 165 T CB 1.883 70.770 68.868 0.031 0.000 1.234 165 T HN -0.146 nan 8.240 nan 0.000 0.526 166 S N -0.731 114.949 115.700 -0.033 0.000 2.614 166 S HA 0.320 4.794 4.470 0.008 0.000 0.230 166 S C 0.227 174.811 174.600 -0.027 0.000 0.952 166 S CA -0.699 57.467 58.200 -0.057 0.000 0.949 166 S CB -0.585 62.579 63.200 -0.060 0.000 0.786 166 S HN 0.645 nan 8.310 nan 0.000 0.478 167 K N 1.017 121.426 120.400 0.015 0.000 2.118 167 K HA 0.516 4.840 4.320 0.008 0.000 0.254 167 K C -0.416 176.220 176.600 0.061 0.000 0.961 167 K CA -0.770 55.554 56.287 0.061 0.000 0.876 167 K CB 1.321 33.878 32.500 0.095 0.000 1.077 167 K HN 0.222 nan 8.250 nan 0.000 0.440 168 I N 1.942 122.562 120.570 0.083 0.000 2.529 168 I HA -0.025 4.150 4.170 0.008 0.000 0.284 168 I C 0.498 176.539 176.117 -0.127 0.000 1.082 168 I CA -0.346 60.953 61.300 -0.003 0.000 1.406 168 I CB 0.383 38.343 38.000 -0.066 0.000 1.405 168 I HN 0.451 nan 8.210 nan 0.000 0.548 169 N N 5.811 124.442 118.700 -0.116 0.000 2.469 169 N HA 0.101 4.845 4.740 0.008 0.000 0.239 169 N C -0.008 175.400 175.510 -0.171 0.000 1.053 169 N CA 0.060 53.080 53.050 -0.050 0.000 0.937 169 N CB 0.350 38.877 38.487 0.067 0.000 1.163 169 N HN 0.376 nan 8.380 nan 0.000 0.509 170 Y N 1.100 121.461 120.300 0.102 0.000 2.511 170 Y HA 0.106 4.661 4.550 0.009 0.000 0.279 170 Y C 2.075 178.018 175.900 0.072 0.000 1.157 170 Y CA 0.069 58.217 58.100 0.079 0.000 1.300 170 Y CB 0.448 38.955 38.460 0.078 0.000 1.052 170 Y HN 0.468 nan 8.280 nan 0.000 0.529 171 Q N 0.549 120.463 119.800 0.190 0.000 1.969 171 Q HA -0.011 4.334 4.340 0.008 0.000 0.198 171 Q C 0.665 176.745 176.000 0.134 0.000 0.978 171 Q CA 1.489 57.381 55.803 0.148 0.000 0.830 171 Q CB -0.077 28.738 28.738 0.128 0.000 0.896 171 Q HN 0.435 nan 8.270 nan 0.000 0.431 172 S N -1.843 113.954 115.700 0.162 0.000 2.565 172 S HA 0.573 5.048 4.470 0.008 0.000 0.269 172 S C -0.946 173.788 174.600 0.223 0.000 1.153 172 S CA -1.068 57.245 58.200 0.188 0.000 0.835 172 S CB 1.690 65.024 63.200 0.223 0.000 1.122 172 S HN 0.257 nan 8.310 nan 0.000 0.462 173 c N 1.456 120.114 118.600 0.095 0.000 2.994 173 c HA 0.779 5.353 4.570 0.008 0.000 0.304 173 c C -2.765 171.193 174.090 -0.219 0.000 1.273 173 c CA -1.426 54.798 56.329 -0.174 0.000 1.537 173 c CB 1.666 44.025 42.510 -0.251 0.000 2.001 173 c HN 0.751 nan 8.230 nan 0.000 0.471 174 P HA 0.131 nan 4.420 nan 0.000 0.267 174 P C -0.958 176.250 177.300 -0.153 0.000 1.205 174 P CA 0.413 63.251 63.100 -0.437 0.000 0.765 174 P CB 0.295 31.511 31.700 -0.807 0.000 0.828 175 D N 2.074 122.472 120.400 -0.003 0.000 2.308 175 D HA 0.034 4.679 4.640 0.008 0.000 0.251 175 D C 0.824 177.162 176.300 0.065 0.000 1.127 175 D CA -0.299 53.728 54.000 0.045 0.000 0.876 175 D CB 0.355 41.195 40.800 0.066 0.000 1.176 175 D HN 0.355 nan 8.370 nan 0.000 0.446 176 W N 4.960 126.221 121.300 -0.066 0.000 2.305 176 W HA -0.206 4.457 4.660 0.005 0.000 0.308 176 W C 1.560 178.064 176.519 -0.025 0.000 1.226 176 W CA 1.358 58.672 57.345 -0.052 0.000 1.253 176 W CB 0.052 29.484 29.460 -0.047 0.000 1.146 176 W HN 0.451 nan 8.180 nan 0.000 0.507 177 R N -0.292 120.044 120.500 -0.274 0.000 2.064 177 R HA -0.000 4.344 4.340 0.008 0.000 0.221 177 R C 2.388 178.538 176.300 -0.249 0.000 1.136 177 R CA 1.296 57.104 56.100 -0.487 0.000 0.980 177 R CB -0.310 29.814 30.300 -0.293 0.000 0.876 177 R HN 0.107 nan 8.270 nan 0.000 0.437 178 K N 0.043 120.383 120.400 -0.100 0.000 2.103 178 K HA -0.075 4.250 4.320 0.008 0.000 0.204 178 K C 1.144 177.743 176.600 -0.002 0.000 1.052 178 K CA 1.230 57.495 56.287 -0.038 0.000 0.945 178 K CB 0.140 32.648 32.500 0.013 0.000 0.722 178 K HN 0.182 nan 8.250 nan 0.000 0.443 179 D N -0.534 119.879 120.400 0.022 0.000 2.805 179 D HA 0.042 4.686 4.640 0.008 0.000 0.271 179 D C 0.800 177.122 176.300 0.037 0.000 1.166 179 D CA 0.783 54.846 54.000 0.104 0.000 1.004 179 D CB 0.286 41.207 40.800 0.201 0.000 1.136 179 D HN 0.292 nan 8.370 nan 0.000 0.444 180 c N -0.539 118.041 118.600 -0.035 0.000 3.279 180 c HA 0.442 5.017 4.570 0.008 0.000 0.386 180 c C 1.278 175.354 174.090 -0.024 0.000 1.081 180 c CA -0.456 55.849 56.329 -0.041 0.000 1.192 180 c CB 0.866 43.370 42.510 -0.010 0.000 1.552 180 c HN 0.249 nan 8.230 nan 0.000 0.559 181 S N 0.594 116.301 115.700 0.013 0.000 2.470 181 S HA -0.018 4.456 4.470 0.008 0.000 0.225 181 S C 0.510 175.210 174.600 0.166 0.000 1.006 181 S CA 0.821 59.139 58.200 0.197 0.000 0.934 181 S CB -0.472 62.861 63.200 0.221 0.000 0.778 181 S HN 0.822 nan 8.310 nan 0.000 0.517 182 N N 3.648 122.398 118.700 0.083 0.000 3.052 182 N HA 0.221 4.965 4.740 0.008 0.000 0.302 182 N C -0.744 174.785 175.510 0.032 0.000 1.332 182 N CA -0.154 52.941 53.050 0.076 0.000 1.129 182 N CB -0.223 38.309 38.487 0.075 0.000 1.436 182 N HN 0.761 nan 8.380 nan 0.000 0.536 183 N N -1.594 117.104 118.700 -0.003 0.000 2.489 183 N HA 0.410 5.154 4.740 0.008 0.000 0.284 183 N C -2.089 173.385 175.510 -0.059 0.000 1.158 183 N CA -1.526 51.460 53.050 -0.107 0.000 0.965 183 N CB 1.006 39.371 38.487 -0.202 0.000 1.195 183 N HN -0.227 nan 8.380 nan 0.000 0.506 184 P HA -0.150 nan 4.420 nan 0.000 0.216 184 P C 1.085 178.311 177.300 -0.123 0.000 1.150 184 P CA 0.777 63.894 63.100 0.028 0.000 0.837 184 P CB 0.189 31.816 31.700 -0.121 0.000 0.786 185 V N -0.479 119.073 119.914 -0.603 0.000 2.283 185 V HA -0.193 3.932 4.120 0.008 0.000 0.243 185 V C 2.353 178.421 176.094 -0.043 0.000 1.039 185 V CA 2.346 64.237 62.300 -0.682 0.000 1.016 185 V CB -1.432 29.952 31.823 -0.732 0.000 0.650 185 V HN 0.138 nan 8.190 nan 0.000 0.449 186 S N 0.071 115.769 115.700 -0.003 0.000 2.368 186 S HA -0.151 4.323 4.470 0.008 0.000 0.225 186 S C 2.006 176.681 174.600 0.125 0.000 1.030 186 S CA 1.451 59.704 58.200 0.088 0.000 0.999 186 S CB -0.248 62.980 63.200 0.046 0.000 0.844 186 S HN 0.365 nan 8.310 nan 0.000 0.459 187 V N 1.530 121.521 119.914 0.129 0.000 2.427 187 V HA -0.132 3.992 4.120 0.008 0.000 0.248 187 V C 1.842 177.954 176.094 0.029 0.000 1.051 187 V CA 1.587 63.978 62.300 0.152 0.000 1.048 187 V CB -0.808 31.174 31.823 0.264 0.000 0.666 187 V HN 0.495 nan 8.190 nan 0.000 0.456 188 F N 0.145 119.913 119.950 -0.304 0.000 2.069 188 F HA -0.242 4.290 4.527 0.008 0.000 0.298 188 F C 2.051 177.571 175.800 -0.467 0.000 1.113 188 F CA 1.954 59.461 58.000 -0.821 0.000 1.214 188 F CB -0.437 38.105 39.000 -0.763 0.000 0.978 188 F HN 0.158 nan 8.300 nan 0.000 0.474 189 W N 0.872 122.138 121.300 -0.057 0.000 2.388 189 W HA -0.112 4.555 4.660 0.010 0.000 0.294 189 W C 2.670 179.063 176.519 -0.209 0.000 1.212 189 W CA 1.334 58.598 57.345 -0.135 0.000 1.271 189 W CB -0.431 29.041 29.460 0.019 0.000 1.126 189 W HN -0.052 nan 8.180 nan 0.000 0.535 190 K N -0.113 120.329 120.400 0.070 0.000 2.097 190 K HA -0.161 4.164 4.320 0.008 0.000 0.206 190 K C 1.788 178.354 176.600 -0.057 0.000 1.049 190 K CA 1.923 58.217 56.287 0.011 0.000 0.933 190 K CB -0.298 32.219 32.500 0.029 0.000 0.717 190 K HN 0.012 nan 8.250 nan 0.000 0.442 191 T N 0.973 115.439 114.554 -0.147 0.000 2.701 191 T HA -0.134 4.221 4.350 0.008 0.000 0.263 191 T C 1.893 176.454 174.700 -0.231 0.000 1.040 191 T CA 1.711 63.704 62.100 -0.178 0.000 1.147 191 T CB -0.391 68.345 68.868 -0.221 0.000 0.865 191 T HN 0.285 nan 8.240 nan 0.000 0.426 192 V N 0.578 120.231 119.914 -0.434 0.000 2.407 192 V HA -0.129 3.995 4.120 0.008 0.000 0.248 192 V C 2.359 178.398 176.094 -0.092 0.000 1.055 192 V CA 1.984 64.073 62.300 -0.352 0.000 1.049 192 V CB -1.215 30.236 31.823 -0.619 0.000 0.662 192 V HN 0.338 nan 8.190 nan 0.000 0.455 193 S N 0.169 115.847 115.700 -0.036 0.000 2.356 193 S HA -0.148 4.327 4.470 0.008 0.000 0.223 193 S C 2.085 176.732 174.600 0.078 0.000 1.032 193 S CA 1.858 60.097 58.200 0.066 0.000 1.005 193 S CB -0.539 62.686 63.200 0.043 0.000 0.867 193 S HN 0.697 nan 8.310 nan 0.000 0.449 194 R N 1.163 121.677 120.500 0.024 0.000 2.083 194 R HA -0.064 4.280 4.340 0.008 0.000 0.237 194 R C 2.529 178.850 176.300 0.035 0.000 1.137 194 R CA 1.389 57.501 56.100 0.020 0.000 0.951 194 R CB -0.179 30.123 30.300 0.002 0.000 0.851 194 R HN 0.245 nan 8.270 nan 0.000 0.434 195 R N -0.753 119.770 120.500 0.037 0.000 2.092 195 R HA -0.136 4.208 4.340 0.008 0.000 0.231 195 R C 2.131 178.509 176.300 0.131 0.000 1.119 195 R CA 1.361 57.493 56.100 0.055 0.000 0.970 195 R CB -0.269 30.046 30.300 0.026 0.000 0.864 195 R HN 0.206 nan 8.270 nan 0.000 0.440 196 F N 1.010 120.954 119.950 -0.010 0.000 2.146 196 F HA -0.038 4.491 4.527 0.004 0.000 0.298 196 F C 2.105 177.921 175.800 0.025 0.000 1.096 196 F CA 1.117 59.132 58.000 0.026 0.000 1.275 196 F CB -0.532 38.492 39.000 0.040 0.000 1.008 196 F HN 0.039 nan 8.300 nan 0.000 0.480 197 A N -0.006 122.827 122.820 0.022 0.000 1.908 197 A HA -0.230 4.095 4.320 0.008 0.000 0.218 197 A C 2.137 179.670 177.584 -0.084 0.000 1.181 197 A CA 1.956 53.950 52.037 -0.072 0.000 0.627 197 A CB -0.911 18.078 19.000 -0.019 0.000 0.818 197 A HN 0.524 nan 8.150 nan 0.000 0.445 198 E N -0.502 119.676 120.200 -0.037 0.000 2.204 198 E HA -0.068 4.287 4.350 0.008 0.000 0.195 198 E C 2.128 178.698 176.600 -0.050 0.000 0.990 198 E CA 0.808 57.188 56.400 -0.034 0.000 0.821 198 E CB -0.219 29.476 29.700 -0.008 0.000 0.750 198 E HN 0.644 nan 8.360 nan 0.000 0.477 199 A N 1.350 124.132 122.820 -0.063 0.000 2.067 199 A HA 0.200 4.525 4.320 0.008 0.000 0.217 199 A C 1.372 178.877 177.584 -0.131 0.000 1.156 199 A CA 0.567 52.560 52.037 -0.073 0.000 0.683 199 A CB -0.169 18.818 19.000 -0.023 0.000 0.808 199 A HN 0.236 nan 8.150 nan 0.000 0.455 200 A N -0.575 122.127 122.820 -0.198 0.000 2.507 200 A HA 0.406 4.731 4.320 0.008 0.000 0.235 200 A C 0.546 178.058 177.584 -0.120 0.000 1.070 200 A CA 0.440 52.357 52.037 -0.199 0.000 0.768 200 A CB -0.650 18.216 19.000 -0.224 0.000 1.011 200 A HN 1.528 nan 8.150 nan 0.000 0.502 201 c N 0.157 118.697 118.600 -0.101 0.000 3.291 201 c HA 0.833 5.408 4.570 0.008 0.000 0.316 201 c C 0.182 174.234 174.090 -0.063 0.000 1.391 201 c CA -0.004 56.282 56.329 -0.072 0.000 1.394 201 c CB 0.746 43.221 42.510 -0.058 0.000 1.744 201 c HN 1.065 nan 8.230 nan 0.000 0.461 202 D N 0.324 120.693 120.400 -0.052 0.000 3.927 202 D HA -0.218 4.427 4.640 0.008 0.000 0.142 202 D C -0.107 176.152 176.300 -0.069 0.000 0.830 202 D CA 2.012 55.984 54.000 -0.046 0.000 1.091 202 D CB -1.316 39.468 40.800 -0.027 0.000 0.495 202 D HN 0.968 nan 8.370 nan 0.000 0.489 203 V N 1.297 121.166 119.914 -0.075 0.000 2.364 203 V HA 0.458 4.582 4.120 0.008 0.000 0.272 203 V C 0.317 176.287 176.094 -0.207 0.000 1.036 203 V CA -0.609 61.595 62.300 -0.161 0.000 0.880 203 V CB 1.457 33.186 31.823 -0.156 0.000 0.991 203 V HN 0.288 nan 8.190 nan 0.000 0.460 204 V N 5.001 124.757 119.914 -0.263 0.000 2.472 204 V HA 0.448 4.573 4.120 0.008 0.000 0.290 204 V C -0.388 175.448 176.094 -0.432 0.000 1.037 204 V CA -0.658 61.505 62.300 -0.229 0.000 0.908 204 V CB 1.434 33.174 31.823 -0.138 0.000 0.985 204 V HN 0.903 nan 8.190 nan 0.000 0.454 205 H N 1.811 120.715 119.070 -0.277 0.000 2.492 205 H HA 0.743 5.303 4.556 0.008 0.000 0.345 205 H C -0.641 174.409 175.328 -0.462 0.000 1.136 205 H CA -0.509 55.209 56.048 -0.551 0.000 1.202 205 H CB 2.047 31.271 29.762 -0.896 0.000 1.524 205 H HN 0.474 nan 8.280 nan 0.000 0.506 206 V N 4.386 124.049 119.914 -0.418 0.000 2.577 206 V HA 0.302 4.426 4.120 0.008 0.000 0.303 206 V C -0.808 175.116 176.094 -0.284 0.000 1.042 206 V CA -0.806 61.290 62.300 -0.340 0.000 0.872 206 V CB 1.441 33.003 31.823 -0.435 0.000 0.998 206 V HN 0.824 nan 8.190 nan 0.000 0.423 207 M N 7.574 127.097 119.600 -0.128 0.000 2.120 207 M HA 0.570 5.055 4.480 0.008 0.000 0.354 207 M C -1.647 174.655 176.300 0.004 0.000 1.287 207 M CA -0.082 55.232 55.300 0.022 0.000 1.103 207 M CB 0.625 33.282 32.600 0.096 0.000 1.623 207 M HN 0.624 nan 8.290 nan 0.000 0.471 208 L N 3.318 124.554 121.223 0.023 0.000 2.342 208 L HA 0.470 4.815 4.340 0.008 0.000 0.271 208 L C -0.661 176.220 176.870 0.018 0.000 1.008 208 L CA -1.024 53.830 54.840 0.024 0.000 0.818 208 L CB 1.873 43.962 42.059 0.049 0.000 1.296 208 L HN 0.578 nan 8.230 nan 0.000 0.427 209 D N 1.069 121.478 120.400 0.014 0.000 2.411 209 D HA 0.203 4.848 4.640 0.008 0.000 0.225 209 D C 0.985 177.261 176.300 -0.040 0.000 1.156 209 D CA -0.195 53.796 54.000 -0.014 0.000 0.874 209 D CB 1.767 42.565 40.800 -0.005 0.000 1.034 209 D HN 0.645 nan 8.370 nan 0.000 0.502 210 G N 1.981 110.719 108.800 -0.103 0.000 2.598 210 G HA2 -0.165 3.800 3.960 0.008 0.000 0.215 210 G HA3 -0.165 3.800 3.960 0.008 0.000 0.215 210 G C 1.147 175.968 174.900 -0.131 0.000 1.131 210 G CA 0.677 45.673 45.100 -0.173 0.000 0.785 210 G HN 0.500 nan 8.290 nan 0.000 0.539 211 S N -0.885 114.766 115.700 -0.082 0.000 2.634 211 S HA 0.304 4.779 4.470 0.008 0.000 0.221 211 S C 0.824 175.412 174.600 -0.021 0.000 0.952 211 S CA -0.609 57.565 58.200 -0.043 0.000 0.930 211 S CB 0.249 63.435 63.200 -0.024 0.000 0.780 211 S HN 0.342 nan 8.310 nan 0.000 0.498 212 R N 0.460 120.949 120.500 -0.018 0.000 2.500 212 R HA 0.464 4.809 4.340 0.008 0.000 0.277 212 R C 0.923 177.224 176.300 0.003 0.000 1.026 212 R CA -0.081 56.017 56.100 -0.003 0.000 1.058 212 R CB 0.730 31.033 30.300 0.005 0.000 1.078 212 R HN 0.183 nan 8.270 nan 0.000 0.509 213 S N 1.592 117.297 115.700 0.008 0.000 2.359 213 S HA -0.121 4.353 4.470 0.008 0.000 0.223 213 S C 0.058 174.668 174.600 0.016 0.000 1.039 213 S CA 1.393 59.600 58.200 0.011 0.000 1.042 213 S CB -0.010 63.197 63.200 0.011 0.000 0.915 213 S HN 0.479 nan 8.310 nan 0.000 0.439 214 K N 0.750 121.160 120.400 0.015 0.000 2.367 214 K HA 0.403 4.728 4.320 0.008 0.000 0.263 214 K C 0.403 177.026 176.600 0.037 0.000 1.000 214 K CA -0.177 56.123 56.287 0.022 0.000 0.891 214 K CB 1.264 33.762 32.500 -0.002 0.000 1.117 214 K HN 0.140 nan 8.250 nan 0.000 0.443 215 I N 1.918 122.529 120.570 0.068 0.000 2.193 215 I HA -0.126 4.049 4.170 0.008 0.000 0.240 215 I C 0.727 176.951 176.117 0.178 0.000 1.084 215 I CA 1.060 62.415 61.300 0.092 0.000 1.365 215 I CB 0.108 38.157 38.000 0.081 0.000 1.064 215 I HN 0.419 nan 8.210 nan 0.000 0.410 216 F N 1.779 121.765 119.950 0.059 0.000 2.427 216 F HA 0.392 4.923 4.527 0.006 0.000 0.346 216 F C -0.591 175.254 175.800 0.075 0.000 1.120 216 F CA -1.128 56.929 58.000 0.096 0.000 1.033 216 F CB 0.754 39.810 39.000 0.094 0.000 1.126 216 F HN -0.162 nan 8.300 nan 0.000 0.462 217 D N 6.138 126.122 120.400 -0.695 0.000 2.453 217 D HA 0.153 4.797 4.640 0.008 0.000 0.238 217 D C 0.788 176.567 176.300 -0.868 0.000 1.088 217 D CA -0.399 53.258 54.000 -0.571 0.000 0.854 217 D CB 1.251 41.914 40.800 -0.229 0.000 1.076 217 D HN 0.755 nan 8.370 nan 0.000 0.533 218 K N 2.202 122.117 120.400 -0.808 0.000 2.218 218 K HA -0.173 4.151 4.320 0.008 0.000 0.205 218 K C 0.152 176.633 176.600 -0.199 0.000 1.046 218 K CA 1.106 57.131 56.287 -0.436 0.000 0.933 218 K CB 0.231 32.675 32.500 -0.093 0.000 0.728 218 K HN 0.161 nan 8.250 nan 0.000 0.454 219 D N 1.500 121.802 120.400 -0.164 0.000 2.323 219 D HA -0.034 4.610 4.640 0.008 0.000 0.209 219 D C 0.856 177.125 176.300 -0.052 0.000 0.973 219 D CA 0.619 54.582 54.000 -0.061 0.000 0.874 219 D CB 0.184 40.977 40.800 -0.011 0.000 0.930 219 D HN 0.413 nan 8.370 nan 0.000 0.521 220 S N -0.829 114.810 115.700 -0.102 0.000 2.617 220 S HA 0.079 4.554 4.470 0.008 0.000 0.259 220 S C 1.503 176.068 174.600 -0.058 0.000 1.301 220 S CA -0.222 57.932 58.200 -0.076 0.000 0.984 220 S CB 1.141 64.311 63.200 -0.050 0.000 0.954 220 S HN -0.049 nan 8.310 nan 0.000 0.572 221 T N 0.642 115.157 114.554 -0.065 0.000 2.821 221 T HA -0.055 4.300 4.350 0.008 0.000 0.267 221 T C 1.243 175.941 174.700 -0.004 0.000 1.046 221 T CA 1.606 63.673 62.100 -0.055 0.000 1.139 221 T CB -0.622 68.186 68.868 -0.100 0.000 0.871 221 T HN 0.597 nan 8.240 nan 0.000 0.454 222 F N 2.019 121.905 119.950 -0.107 0.000 2.134 222 F HA 0.087 4.619 4.527 0.008 0.000 0.299 222 F C 2.301 178.123 175.800 0.037 0.000 1.097 222 F CA 1.340 59.306 58.000 -0.056 0.000 1.264 222 F CB -0.783 38.194 39.000 -0.039 0.000 1.001 222 F HN 0.145 nan 8.300 nan 0.000 0.479 223 G N -0.980 107.706 108.800 -0.191 0.000 2.551 223 G HA2 -0.042 3.923 3.960 0.008 0.000 0.216 223 G HA3 -0.042 3.923 3.960 0.008 0.000 0.216 223 G C 1.441 176.300 174.900 -0.067 0.000 1.137 223 G CA 0.803 45.764 45.100 -0.231 0.000 0.798 223 G HN 0.534 nan 8.290 nan 0.000 0.536 224 S N 0.043 115.730 115.700 -0.022 0.000 2.500 224 S HA 0.068 4.543 4.470 0.008 0.000 0.174 224 S C 2.060 176.739 174.600 0.132 0.000 0.857 224 S CA 0.829 59.092 58.200 0.105 0.000 0.905 224 S CB -0.510 62.702 63.200 0.019 0.000 0.819 224 S HN -0.048 nan 8.310 nan 0.000 0.557 225 V N 3.068 122.999 119.914 0.029 0.000 2.392 225 V HA -0.155 3.970 4.120 0.008 0.000 0.249 225 V C 2.702 178.793 176.094 -0.004 0.000 1.059 225 V CA 2.237 64.549 62.300 0.021 0.000 1.051 225 V CB -1.023 30.803 31.823 0.006 0.000 0.658 225 V HN 0.545 nan 8.190 nan 0.000 0.455 226 E N -0.513 119.647 120.200 -0.066 0.000 2.042 226 E HA -0.099 4.255 4.350 0.008 0.000 0.189 226 E C 2.291 178.781 176.600 -0.185 0.000 0.974 226 E CA 1.016 57.366 56.400 -0.083 0.000 0.806 226 E CB -0.231 29.470 29.700 0.001 0.000 0.769 226 E HN 0.370 nan 8.360 nan 0.000 0.451 227 V N 1.353 121.018 119.914 -0.415 0.000 2.490 227 V HA -0.226 3.899 4.120 0.008 0.000 0.250 227 V C 1.364 177.211 176.094 -0.411 0.000 1.061 227 V CA 1.908 63.906 62.300 -0.504 0.000 1.064 227 V CB -0.560 30.811 31.823 -0.753 0.000 0.670 227 V HN 0.292 nan 8.190 nan 0.000 0.461 228 H N -0.659 118.325 119.070 -0.143 0.000 2.543 228 H HA 0.165 4.725 4.556 0.007 0.000 0.269 228 H C 1.272 176.557 175.328 -0.071 0.000 1.005 228 H CA 0.392 56.385 56.048 -0.092 0.000 1.146 228 H CB 0.061 29.779 29.762 -0.073 0.000 1.353 228 H HN 0.338 nan 8.280 nan 0.000 0.595 229 N N 0.240 118.937 118.700 -0.006 0.000 2.194 229 N HA 0.087 4.831 4.740 0.008 0.000 0.231 229 N C -0.648 174.839 175.510 -0.039 0.000 1.247 229 N CA 0.018 53.061 53.050 -0.011 0.000 0.884 229 N CB 1.222 39.709 38.487 -0.000 0.000 1.146 229 N HN 0.229 nan 8.380 nan 0.000 0.516 230 L N 2.099 123.283 121.223 -0.064 0.000 2.418 230 L HA 0.110 4.455 4.340 0.008 0.000 0.274 230 L C 0.640 177.478 176.870 -0.054 0.000 1.135 230 L CA 0.218 55.017 54.840 -0.068 0.000 0.870 230 L CB 0.376 42.385 42.059 -0.082 0.000 1.154 230 L HN -0.118 nan 8.230 nan 0.000 0.462 231 Q N 5.143 124.915 119.800 -0.048 0.000 2.286 231 Q HA 0.274 4.618 4.340 0.008 0.000 0.257 231 Q C -2.194 173.785 176.000 -0.037 0.000 0.941 231 Q CA -2.028 53.753 55.803 -0.036 0.000 0.912 231 Q CB 0.777 29.495 28.738 -0.032 0.000 1.192 231 Q HN 0.342 nan 8.270 nan 0.000 0.410 232 P HA -0.108 nan 4.420 nan 0.000 0.267 232 P C 0.250 177.535 177.300 -0.026 0.000 1.200 232 P CA 0.456 63.540 63.100 -0.028 0.000 0.772 232 P CB 0.687 32.374 31.700 -0.022 0.000 0.855 233 E N 1.559 121.743 120.200 -0.025 0.000 4.908 233 E HA -0.356 3.999 4.350 0.008 0.000 0.164 233 E C 1.340 177.924 176.600 -0.026 0.000 1.196 233 E CA 2.359 58.745 56.400 -0.023 0.000 2.347 233 E CB -1.991 27.698 29.700 -0.018 0.000 1.786 233 E HN 0.455 nan 8.360 nan 0.000 0.456 234 K N 0.327 120.710 120.400 -0.029 0.000 2.020 234 K HA -0.051 4.274 4.320 0.008 0.000 0.212 234 K C 0.261 176.836 176.600 -0.042 0.000 1.050 234 K CA 1.766 58.032 56.287 -0.034 0.000 0.929 234 K CB -0.028 32.450 32.500 -0.037 0.000 0.714 234 K HN 0.106 nan 8.250 nan 0.000 0.443 235 V N 1.774 121.660 119.914 -0.047 0.000 2.407 235 V HA 0.070 4.195 4.120 0.008 0.000 0.278 235 V C 0.414 176.479 176.094 -0.048 0.000 1.037 235 V CA -0.298 61.968 62.300 -0.056 0.000 0.900 235 V CB 1.518 33.303 31.823 -0.064 0.000 0.983 235 V HN 0.308 nan 8.190 nan 0.000 0.459 236 Q N 1.842 121.612 119.800 -0.051 0.000 2.259 236 Q HA 0.180 4.525 4.340 0.008 0.000 0.201 236 Q C 0.315 176.286 176.000 -0.049 0.000 0.938 236 Q CA 0.793 56.571 55.803 -0.043 0.000 0.872 236 Q CB 0.591 29.307 28.738 -0.037 0.000 0.971 236 Q HN 0.840 nan 8.270 nan 0.000 0.494 237 T N 0.161 114.671 114.554 -0.074 0.000 2.971 237 T HA 0.488 4.843 4.350 0.008 0.000 0.304 237 T C -1.731 172.889 174.700 -0.133 0.000 1.038 237 T CA -0.654 61.389 62.100 -0.094 0.000 1.007 237 T CB 1.641 70.439 68.868 -0.117 0.000 1.055 237 T HN -0.028 nan 8.240 nan 0.000 0.451 238 L N 2.905 124.073 121.223 -0.093 0.000 2.296 238 L HA 0.652 4.996 4.340 0.008 0.000 0.286 238 L C -0.153 176.584 176.870 -0.220 0.000 1.023 238 L CA -0.301 54.473 54.840 -0.109 0.000 0.812 238 L CB 1.115 43.205 42.059 0.052 0.000 1.223 238 L HN 0.729 nan 8.230 nan 0.000 0.421 239 E N 4.366 124.339 120.200 -0.378 0.000 2.129 239 E HA 0.686 5.041 4.350 0.008 0.000 0.268 239 E C -1.264 175.086 176.600 -0.416 0.000 0.900 239 E CA -0.803 55.338 56.400 -0.431 0.000 0.755 239 E CB 1.398 30.848 29.700 -0.417 0.000 1.117 239 E HN 0.838 nan 8.360 nan 0.000 0.410 240 A N 4.897 127.526 122.820 -0.319 0.000 2.301 240 A HA 0.401 4.725 4.320 0.008 0.000 0.298 240 A C -1.275 176.329 177.584 0.034 0.000 1.185 240 A CA -0.587 51.368 52.037 -0.136 0.000 0.830 240 A CB 0.388 19.439 19.000 0.085 0.000 1.112 240 A HN 0.607 nan 8.150 nan 0.000 0.508 241 W N 2.872 124.143 121.300 -0.048 0.000 2.294 241 W HA 0.465 5.131 4.660 0.010 0.000 0.314 241 W C -0.829 175.652 176.519 -0.064 0.000 1.044 241 W CA -1.099 56.207 57.345 -0.066 0.000 1.284 241 W CB 1.164 30.549 29.460 -0.126 0.000 1.231 241 W HN 0.337 nan 8.180 nan 0.000 0.419 242 V N 6.586 126.596 119.914 0.160 0.000 2.348 242 V HA 0.192 4.316 4.120 0.008 0.000 0.270 242 V C 0.393 176.469 176.094 -0.029 0.000 1.037 242 V CA -0.655 61.667 62.300 0.037 0.000 0.872 242 V CB 0.521 32.342 31.823 -0.005 0.000 1.002 242 V HN 0.128 nan 8.190 nan 0.000 0.464 243 I N 5.276 125.817 120.570 -0.048 0.000 2.337 243 I HA 0.285 4.459 4.170 0.008 0.000 0.291 243 I C 0.888 176.918 176.117 -0.145 0.000 1.046 243 I CA -0.052 61.210 61.300 -0.064 0.000 1.324 243 I CB -0.143 37.841 38.000 -0.027 0.000 1.409 243 I HN 0.568 nan 8.210 nan 0.000 0.494 244 H N 3.830 122.729 119.070 -0.285 0.000 2.597 244 H HA 0.302 4.863 4.556 0.008 0.000 0.370 244 H C 0.724 175.985 175.328 -0.110 0.000 1.281 244 H CA -0.114 55.773 56.048 -0.268 0.000 1.422 244 H CB 1.198 30.601 29.762 -0.597 0.000 1.524 244 H HN 0.714 nan 8.280 nan 0.000 0.607 249 D N 1.299 121.842 120.400 0.237 0.000 2.356 249 D HA 0.253 4.897 4.640 0.008 0.000 0.272 249 D C -0.333 176.115 176.300 0.247 0.000 1.337 249 D CA 0.612 54.730 54.000 0.198 0.000 0.970 249 D CB 1.119 42.030 40.800 0.186 0.000 1.092 249 D HN 0.200 nan 8.370 nan 0.000 0.516 250 S N 3.195 118.985 115.700 0.150 0.000 2.464 250 S HA 0.353 4.828 4.470 0.008 0.000 0.313 250 S C -0.104 174.568 174.600 0.121 0.000 1.078 250 S CA -0.829 57.446 58.200 0.125 0.000 1.096 250 S CB 0.068 63.280 63.200 0.019 0.000 1.032 250 S HN 0.415 nan 8.310 nan 0.000 0.498 251 R N 1.979 122.586 120.500 0.178 0.000 2.764 251 R HA 0.455 4.799 4.340 0.008 0.000 0.270 251 R C -1.715 174.705 176.300 0.202 0.000 1.014 251 R CA -1.020 55.172 56.100 0.154 0.000 0.904 251 R CB 0.534 30.911 30.300 0.129 0.000 1.236 251 R HN 0.251 nan 8.270 nan 0.000 0.466 252 D N 1.912 122.398 120.400 0.143 0.000 2.435 252 D HA 0.148 4.792 4.640 0.008 0.000 0.230 252 D C 0.685 177.065 176.300 0.133 0.000 1.215 252 D CA -0.301 53.784 54.000 0.141 0.000 0.947 252 D CB 0.522 41.381 40.800 0.099 0.000 1.048 252 D HN 0.570 nan 8.370 nan 0.000 0.512 253 L N 2.157 123.476 121.223 0.160 0.000 2.551 253 L HA -0.057 4.288 4.340 0.008 0.000 0.228 253 L C 1.988 178.906 176.870 0.080 0.000 1.153 253 L CA 0.085 54.968 54.840 0.071 0.000 0.851 253 L CB -0.004 42.007 42.059 -0.081 0.000 0.959 253 L HN 0.486 nan 8.230 nan 0.000 0.451 254 c N -0.430 118.236 118.600 0.111 0.000 2.500 254 c HA -0.039 4.535 4.570 0.008 0.000 0.273 254 c C 2.339 176.500 174.090 0.119 0.000 1.428 254 c CA 0.086 56.491 56.329 0.127 0.000 1.766 254 c CB -0.553 42.031 42.510 0.123 0.000 1.817 254 c HN 0.525 nan 8.230 nan 0.000 0.543 255 Q N 0.643 120.499 119.800 0.093 0.000 2.360 255 Q HA 0.097 4.442 4.340 0.008 0.000 0.202 255 Q C 0.479 176.517 176.000 0.063 0.000 0.915 255 Q CA 0.249 56.098 55.803 0.075 0.000 0.943 255 Q CB -0.440 28.337 28.738 0.066 0.000 1.064 255 Q HN 0.696 nan 8.270 nan 0.000 0.511 256 D N 1.897 122.336 120.400 0.066 0.000 2.525 256 D HA -0.060 4.584 4.640 0.008 0.000 0.235 256 D C -1.612 174.721 176.300 0.055 0.000 1.137 256 D CA -1.294 52.739 54.000 0.057 0.000 0.868 256 D CB 1.585 42.418 40.800 0.055 0.000 1.180 256 D HN -0.085 nan 8.370 nan 0.000 0.465 257 P HA -0.188 nan 4.420 nan 0.000 0.216 257 P C 1.385 178.721 177.300 0.060 0.000 1.154 257 P CA 2.128 65.255 63.100 0.046 0.000 0.865 257 P CB -0.094 31.632 31.700 0.042 0.000 0.789 258 T N -3.758 110.851 114.554 0.091 0.000 2.951 258 T HA -0.066 4.288 4.350 0.008 0.000 0.268 258 T C 1.739 176.523 174.700 0.141 0.000 1.073 258 T CA 0.801 62.999 62.100 0.164 0.000 1.134 258 T CB -0.854 68.136 68.868 0.204 0.000 0.884 258 T HN -0.099 nan 8.240 nan 0.000 0.479 259 I N 0.973 121.585 120.570 0.071 0.000 2.406 259 I HA 0.037 4.212 4.170 0.008 0.000 0.249 259 I C 2.484 178.517 176.117 -0.141 0.000 1.122 259 I CA 0.917 62.211 61.300 -0.010 0.000 1.431 259 I CB -0.867 37.196 38.000 0.105 0.000 1.087 259 I HN 0.175 nan 8.210 nan 0.000 0.424 260 K N 0.972 121.338 120.400 -0.057 0.000 2.152 260 K HA -0.222 4.102 4.320 0.008 0.000 0.206 260 K C 1.900 178.410 176.600 -0.150 0.000 1.048 260 K CA 1.166 57.401 56.287 -0.086 0.000 0.933 260 K CB -0.384 32.105 32.500 -0.019 0.000 0.721 260 K HN 0.493 nan 8.250 nan 0.000 0.447 261 E N 0.482 120.617 120.200 -0.108 0.000 2.072 261 E HA -0.176 4.179 4.350 0.008 0.000 0.191 261 E C 1.978 178.395 176.600 -0.305 0.000 0.985 261 E CA 0.706 57.049 56.400 -0.096 0.000 0.801 261 E CB -0.066 29.681 29.700 0.079 0.000 0.750 261 E HN 0.086 nan 8.360 nan 0.000 0.452 262 L N 1.810 122.675 121.223 -0.597 0.000 1.994 262 L HA -0.188 4.156 4.340 0.008 0.000 0.208 262 L C 2.312 178.604 176.870 -0.963 0.000 1.071 262 L CA 2.449 56.657 54.840 -1.054 0.000 0.745 262 L CB -0.799 40.499 42.059 -1.267 0.000 0.892 262 L HN 0.261 nan 8.230 nan 0.000 0.431 263 E N -1.081 118.424 120.200 -1.159 0.000 2.086 263 E HA -0.304 4.050 4.350 0.008 0.000 0.200 263 E C 2.272 178.603 176.600 -0.449 0.000 1.012 263 E CA 1.770 57.546 56.400 -1.039 0.000 0.812 263 E CB -0.345 29.023 29.700 -0.554 0.000 0.743 263 E HN 0.582 nan 8.360 nan 0.000 0.453 264 S N -0.275 115.236 115.700 -0.315 0.000 2.353 264 S HA -0.170 4.304 4.470 0.008 0.000 0.222 264 S C 1.984 176.482 174.600 -0.170 0.000 1.035 264 S CA 1.489 59.584 58.200 -0.176 0.000 1.025 264 S CB -0.345 62.784 63.200 -0.119 0.000 0.902 264 S HN 0.356 nan 8.310 nan 0.000 0.440 265 I N 1.384 121.823 120.570 -0.219 0.000 2.127 265 I HA -0.179 3.996 4.170 0.008 0.000 0.241 265 I C 2.165 178.161 176.117 -0.201 0.000 1.075 265 I CA 1.026 62.216 61.300 -0.184 0.000 1.334 265 I CB -0.322 37.540 38.000 -0.230 0.000 1.040 265 I HN 0.336 nan 8.210 nan 0.000 0.405 266 I N -0.042 120.367 120.570 -0.270 0.000 2.315 266 I HA -0.256 3.918 4.170 0.008 0.000 0.248 266 I C 2.724 178.780 176.117 -0.101 0.000 1.117 266 I CA 1.407 62.596 61.300 -0.185 0.000 1.404 266 I CB -1.139 36.766 38.000 -0.159 0.000 1.071 266 I HN 0.210 nan 8.210 nan 0.000 0.419 267 S N 0.545 116.185 115.700 -0.100 0.000 2.402 267 S HA -0.138 4.336 4.470 0.008 0.000 0.229 267 S C 1.914 176.489 174.600 -0.042 0.000 1.021 267 S CA 1.017 59.188 58.200 -0.048 0.000 0.974 267 S CB 0.005 63.179 63.200 -0.043 0.000 0.800 267 S HN 0.275 nan 8.310 nan 0.000 0.484 268 K N 1.379 121.747 120.400 -0.054 0.000 2.147 268 K HA 0.036 4.361 4.320 0.008 0.000 0.205 268 K C 1.780 178.363 176.600 -0.029 0.000 1.049 268 K CA 0.888 57.155 56.287 -0.034 0.000 0.936 268 K CB -0.408 32.076 32.500 -0.028 0.000 0.722 268 K HN 0.444 nan 8.250 nan 0.000 0.446 269 R N 0.768 121.244 120.500 -0.041 0.000 2.328 269 R HA 0.039 4.383 4.340 0.008 0.000 0.200 269 R C 0.051 176.333 176.300 -0.029 0.000 0.983 269 R CA 0.123 56.202 56.100 -0.035 0.000 1.062 269 R CB -0.490 29.778 30.300 -0.054 0.000 0.956 269 R HN 0.356 nan 8.270 nan 0.000 0.479 270 N N 0.145 118.830 118.700 -0.025 0.000 2.776 270 N HA -0.159 4.585 4.740 0.008 0.000 0.249 270 N C -1.130 174.369 175.510 -0.018 0.000 1.111 270 N CA 0.148 53.187 53.050 -0.018 0.000 0.711 270 N CB -0.539 37.939 38.487 -0.016 0.000 1.065 270 N HN 0.179 nan 8.380 nan 0.000 0.556 271 I N 0.861 121.420 120.570 -0.019 0.000 2.433 271 I HA 0.163 4.338 4.170 0.008 0.000 0.292 271 I C 0.559 176.681 176.117 0.008 0.000 1.001 271 I CA -0.685 60.605 61.300 -0.016 0.000 1.119 271 I CB 1.727 39.711 38.000 -0.027 0.000 1.289 271 I HN 0.152 nan 8.210 nan 0.000 0.438 272 Q N 4.841 124.645 119.800 0.007 0.000 2.311 272 Q HA 0.163 4.508 4.340 0.008 0.000 0.272 272 Q C -1.439 174.602 176.000 0.068 0.000 1.012 272 Q CA -0.005 55.812 55.803 0.024 0.000 0.891 272 Q CB 0.810 29.543 28.738 -0.009 0.000 1.201 272 Q HN 0.494 nan 8.270 nan 0.000 0.391 273 F N 2.755 122.667 119.950 -0.063 0.000 2.421 273 F HA 0.479 5.010 4.527 0.007 0.000 0.337 273 F C -0.697 175.074 175.800 -0.047 0.000 1.105 273 F CA -0.384 57.573 58.000 -0.071 0.000 1.049 273 F CB 1.830 40.782 39.000 -0.080 0.000 1.139 273 F HN 0.441 nan 8.300 nan 0.000 0.479 274 S N 6.079 121.239 115.700 -0.900 0.000 2.619 274 S HA 0.618 5.093 4.470 0.008 0.000 0.280 274 S C -1.514 172.564 174.600 -0.870 0.000 1.150 274 S CA -0.544 57.277 58.200 -0.633 0.000 0.978 274 S CB 0.806 63.824 63.200 -0.302 0.000 1.041 274 S HN 0.971 nan 8.310 nan 0.000 0.485 275 c N 4.767 123.044 118.600 -0.538 0.000 2.563 275 c HA 0.825 5.400 4.570 0.008 0.000 0.314 275 c C -1.125 172.943 174.090 -0.037 0.000 1.199 275 c CA -0.356 55.798 56.329 -0.292 0.000 1.564 275 c CB 0.806 43.239 42.510 -0.128 0.000 2.173 275 c HN 1.029 nan 8.230 nan 0.000 0.485 276 K N 3.714 124.164 120.400 0.084 0.000 2.464 276 K HA 0.407 4.732 4.320 0.008 0.000 0.253 276 K C -1.032 175.645 176.600 0.128 0.000 0.933 276 K CA -0.492 55.867 56.287 0.120 0.000 0.801 276 K CB 1.517 34.114 32.500 0.163 0.000 1.271 276 K HN 0.681 nan 8.250 nan 0.000 0.430 277 N N 3.233 122.003 118.700 0.117 0.000 2.422 277 N HA 0.279 5.023 4.740 0.008 0.000 0.264 277 N C -0.655 174.885 175.510 0.049 0.000 1.063 277 N CA 0.118 53.250 53.050 0.136 0.000 0.959 277 N CB 0.917 39.511 38.487 0.178 0.000 1.087 277 N HN 0.371 nan 8.380 nan 0.000 0.483 278 I N 2.590 123.151 120.570 -0.015 0.000 2.509 278 I HA 0.320 4.495 4.170 0.008 0.000 0.293 278 I C -0.821 175.196 176.117 -0.167 0.000 1.020 278 I CA -0.826 60.436 61.300 -0.063 0.000 1.088 278 I CB 1.273 39.177 38.000 -0.160 0.000 1.267 278 I HN 0.322 nan 8.210 nan 0.000 0.430 279 Y N 4.412 124.703 120.300 -0.015 0.000 2.409 279 Y HA 0.499 5.054 4.550 0.008 0.000 0.339 279 Y C 0.284 176.186 175.900 0.004 0.000 1.033 279 Y CA -0.688 57.415 58.100 0.005 0.000 1.094 279 Y CB 1.523 39.956 38.460 -0.046 0.000 1.210 279 Y HN 0.437 nan 8.280 nan 0.000 0.456 280 R N 3.578 124.163 120.500 0.141 0.000 2.531 280 R HA 0.392 4.736 4.340 0.008 0.000 0.273 280 R C -1.950 174.403 176.300 0.089 0.000 1.070 280 R CA -1.440 54.716 56.100 0.093 0.000 1.112 280 R CB 0.359 30.700 30.300 0.068 0.000 1.049 280 R HN 0.575 nan 8.270 nan 0.000 0.508 281 P HA 0.000 nan 4.420 nan 0.000 0.216 281 P CA 0.000 63.123 63.100 0.038 0.000 0.800 281 P CB 0.000 31.713 31.700 0.022 0.000 0.726