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 1f5w_1_B DATA FIRST_RESID 19 DATA SEQUENCE SLSITTPEEM IEKAKGETAY LPcKFTLSPE DQGPLDIEWL ISPADNQKVD DATA SEQUENCE QVIILYSGDK IYDDYYPDLK GRVHFTSNDL KSGDASINVT NLQLSDIGTY DATA SEQUENCE QcKVKKAPGV ANKKIHLVVL V 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.603 174.600 0.005 0.000 1.055 19 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 19 S CB 0.000 63.200 63.200 0.001 0.000 0.593 20 L N 1.190 122.417 121.223 0.006 0.000 2.700 20 L HA 0.665 5.005 4.340 -0.000 0.000 0.255 20 L C -1.547 175.337 176.870 0.023 0.000 0.933 20 L CA -0.057 54.795 54.840 0.021 0.000 0.920 20 L CB 1.935 43.986 42.059 -0.013 0.000 1.472 20 L HN 1.295 nan 8.230 nan 0.000 0.426 21 S N 3.456 119.191 115.700 0.058 0.000 2.526 21 S HA 0.710 5.179 4.470 -0.000 0.000 0.293 21 S C -0.765 173.888 174.600 0.088 0.000 1.092 21 S CA -0.756 57.474 58.200 0.049 0.000 0.980 21 S CB 1.974 65.199 63.200 0.041 0.000 1.048 21 S HN 0.498 nan 8.310 nan 0.000 0.483 22 I N 2.983 123.585 120.570 0.053 0.000 2.304 22 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 22 I C 1.575 177.724 176.117 0.053 0.000 1.018 22 I CA -0.465 60.877 61.300 0.070 0.000 1.260 22 I CB 1.636 39.642 38.000 0.011 0.000 1.390 22 I HN 1.029 nan 8.210 nan 0.000 0.475 23 T N 0.001 114.594 114.554 0.064 0.000 3.043 23 T HA 0.001 4.351 4.350 -0.000 0.000 0.263 23 T C 0.930 175.656 174.700 0.043 0.000 1.094 23 T CA 0.140 62.267 62.100 0.044 0.000 1.127 23 T CB -0.385 68.504 68.868 0.035 0.000 0.905 23 T HN 0.483 nan 8.240 nan 0.000 0.490 24 T N 5.225 119.810 114.554 0.051 0.000 2.916 24 T HA 0.312 4.661 4.350 -0.000 0.000 0.303 24 T C -2.264 172.461 174.700 0.041 0.000 1.025 24 T CA -0.895 61.236 62.100 0.052 0.000 1.142 24 T CB 0.908 69.812 68.868 0.060 0.000 0.947 24 T HN 0.322 nan 8.240 nan 0.000 0.544 25 P HA 0.222 nan 4.420 nan 0.000 0.279 25 P C -0.368 176.961 177.300 0.048 0.000 1.252 25 P CA -0.650 62.476 63.100 0.042 0.000 0.811 25 P CB 0.818 32.546 31.700 0.046 0.000 1.035 26 E N 1.453 121.682 120.200 0.049 0.000 2.415 26 E HA 0.041 4.391 4.350 -0.000 0.000 0.263 26 E C -0.240 176.422 176.600 0.103 0.000 0.995 26 E CA 0.101 56.542 56.400 0.067 0.000 0.915 26 E CB 0.291 30.041 29.700 0.082 0.000 0.951 26 E HN 0.485 nan 8.360 nan 0.000 0.449 27 E N 3.692 123.969 120.200 0.128 0.000 2.437 27 E HA 0.324 4.674 4.350 -0.000 0.000 0.280 27 E C -1.286 175.429 176.600 0.192 0.000 1.044 27 E CA -1.018 55.465 56.400 0.138 0.000 0.826 27 E CB 0.940 30.694 29.700 0.091 0.000 1.358 27 E HN 0.452 nan 8.360 nan 0.000 0.459 28 M N 2.327 122.022 119.600 0.158 0.000 2.167 28 M HA 0.405 4.884 4.480 -0.000 0.000 0.333 28 M C -1.604 174.753 176.300 0.094 0.000 1.030 28 M CA -0.871 54.523 55.300 0.157 0.000 0.963 28 M CB 1.024 33.691 32.600 0.113 0.000 1.589 28 M HN 0.483 nan 8.290 nan 0.000 0.431 29 I N 4.098 124.714 120.570 0.077 0.000 2.336 29 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 29 I C -0.351 175.787 176.117 0.036 0.000 0.991 29 I CA -0.086 61.239 61.300 0.042 0.000 1.227 29 I CB 1.464 39.467 38.000 0.004 0.000 1.366 29 I HN 0.751 nan 8.210 nan 0.000 0.466 30 E N 7.004 127.223 120.200 0.032 0.000 2.216 30 E HA 0.424 4.774 4.350 -0.000 0.000 0.260 30 E C -1.251 175.360 176.600 0.018 0.000 0.880 30 E CA -0.662 55.755 56.400 0.027 0.000 0.765 30 E CB 1.426 31.143 29.700 0.029 0.000 1.174 30 E HN 0.379 nan 8.360 nan 0.000 0.417 31 K N 1.444 121.852 120.400 0.013 0.000 2.480 31 K HA 0.585 4.904 4.320 -0.000 0.000 0.258 31 K C -0.931 175.674 176.600 0.008 0.000 0.990 31 K CA -0.890 55.401 56.287 0.008 0.000 0.857 31 K CB 1.934 34.435 32.500 0.001 0.000 1.384 31 K HN 0.527 nan 8.250 nan 0.000 0.446 32 A N 1.133 123.957 122.820 0.007 0.000 2.322 32 A HA 0.266 4.586 4.320 -0.000 0.000 0.269 32 A C 0.119 177.706 177.584 0.006 0.000 1.094 32 A CA -0.286 51.755 52.037 0.007 0.000 0.807 32 A CB 0.253 19.257 19.000 0.006 0.000 1.047 32 A HN 0.649 nan 8.150 nan 0.000 0.487 33 K N 0.545 120.950 120.400 0.008 0.000 2.524 33 K HA 0.244 4.563 4.320 -0.000 0.000 0.279 33 K C 1.220 177.824 176.600 0.006 0.000 0.993 33 K CA 1.346 57.638 56.287 0.008 0.000 1.030 33 K CB -0.151 32.355 32.500 0.010 0.000 0.891 33 K HN 1.661 nan 8.250 nan 0.000 0.488 34 G N 2.498 111.301 108.800 0.006 0.000 2.225 34 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 34 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 34 G C 0.011 174.913 174.900 0.003 0.000 0.988 34 G CA 0.458 45.561 45.100 0.005 0.000 0.625 34 G HN 0.691 nan 8.290 nan 0.000 0.527 35 E N 0.080 120.281 120.200 0.001 0.000 2.602 35 E HA 0.554 4.904 4.350 -0.000 0.000 0.255 35 E C -0.194 176.404 176.600 -0.003 0.000 1.268 35 E CA -0.072 56.328 56.400 -0.000 0.000 1.007 35 E CB 0.545 30.245 29.700 -0.000 0.000 1.208 35 E HN 0.107 nan 8.360 nan 0.000 0.584 36 T N 0.674 115.226 114.554 -0.002 0.000 2.794 36 T HA 0.477 4.827 4.350 -0.000 0.000 0.280 36 T C -0.743 173.955 174.700 -0.004 0.000 0.987 36 T CA -0.616 61.481 62.100 -0.004 0.000 0.993 36 T CB 1.245 70.117 68.868 0.006 0.000 0.939 36 T HN 0.465 nan 8.240 nan 0.000 0.449 37 A N 3.246 126.046 122.820 -0.033 0.000 2.276 37 A HA 0.589 4.908 4.320 -0.000 0.000 0.316 37 A C -1.004 176.562 177.584 -0.029 0.000 1.229 37 A CA -0.579 51.430 52.037 -0.047 0.000 0.851 37 A CB 0.203 19.126 19.000 -0.128 0.000 1.165 37 A HN 0.844 nan 8.150 nan 0.000 0.513 38 Y N 3.569 123.805 120.300 -0.108 0.000 2.341 38 Y HA 0.564 5.114 4.550 -0.000 0.000 0.340 38 Y C -0.822 175.009 175.900 -0.114 0.000 0.997 38 Y CA -0.827 57.212 58.100 -0.101 0.000 1.149 38 Y CB 0.800 39.233 38.460 -0.046 0.000 1.171 38 Y HN 0.517 nan 8.280 nan 0.000 0.494 39 L N 10.029 130.908 121.223 -0.574 0.000 2.301 39 L HA 0.435 4.775 4.340 -0.000 0.000 0.278 39 L C -2.426 174.152 176.870 -0.485 0.000 1.022 39 L CA -2.118 52.433 54.840 -0.482 0.000 0.854 39 L CB 1.257 42.959 42.059 -0.594 0.000 1.226 39 L HN 0.520 nan 8.230 nan 0.000 0.429 40 P HA 0.107 nan 4.420 nan 0.000 0.278 40 P C -0.740 176.640 177.300 0.134 0.000 1.238 40 P CA -0.448 62.497 63.100 -0.258 0.000 0.794 40 P CB 1.812 33.466 31.700 -0.078 0.000 0.955 41 c N 4.252 122.968 118.600 0.194 0.000 3.220 41 c HA 0.317 4.887 4.570 -0.000 0.000 0.352 41 c C -0.748 173.469 174.090 0.213 0.000 1.031 41 c CA -0.601 55.846 56.329 0.196 0.000 1.338 41 c CB -0.161 42.450 42.510 0.168 0.000 1.763 41 c HN 0.472 nan 8.230 nan 0.000 0.548 42 K N 4.173 124.664 120.400 0.152 0.000 2.164 42 K HA 0.779 5.099 4.320 -0.000 0.000 0.258 42 K C -0.777 175.907 176.600 0.141 0.000 0.951 42 K CA -0.245 56.099 56.287 0.095 0.000 0.844 42 K CB 2.085 34.604 32.500 0.032 0.000 1.099 42 K HN 0.649 nan 8.250 nan 0.000 0.435 43 F N -1.602 118.349 119.950 0.001 0.000 2.613 43 F HA 0.601 5.127 4.527 -0.000 0.000 0.314 43 F C -0.430 175.366 175.800 -0.007 0.000 1.075 43 F CA -1.005 56.989 58.000 -0.011 0.000 0.945 43 F CB 1.513 40.498 39.000 -0.024 0.000 1.310 43 F HN 0.446 nan 8.300 nan 0.000 0.467 44 T N 0.225 114.893 114.554 0.189 0.000 2.907 44 T HA 0.798 5.147 4.350 -0.000 0.000 0.292 44 T C -1.005 173.803 174.700 0.180 0.000 1.043 44 T CA -0.866 61.294 62.100 0.099 0.000 1.003 44 T CB 1.814 70.705 68.868 0.040 0.000 1.084 44 T HN 0.812 nan 8.240 nan 0.000 0.483 45 L N 2.081 123.384 121.223 0.133 0.000 2.330 45 L HA 0.682 5.021 4.340 -0.000 0.000 0.271 45 L C 0.760 177.667 176.870 0.062 0.000 1.013 45 L CA -1.082 53.827 54.840 0.116 0.000 0.816 45 L CB 2.123 44.258 42.059 0.126 0.000 1.287 45 L HN 0.994 nan 8.230 nan 0.000 0.435 46 S N 0.380 116.109 115.700 0.047 0.000 2.672 46 S HA 0.454 4.924 4.470 -0.000 0.000 0.276 46 S C -2.073 172.543 174.600 0.026 0.000 1.207 46 S CA -1.247 56.971 58.200 0.030 0.000 1.002 46 S CB 1.427 64.639 63.200 0.021 0.000 0.998 46 S HN 0.397 nan 8.310 nan 0.000 0.542 47 P HA -0.113 nan 4.420 nan 0.000 0.218 47 P C 1.213 178.522 177.300 0.015 0.000 1.148 47 P CA 1.104 64.214 63.100 0.017 0.000 0.822 47 P CB -0.088 31.620 31.700 0.012 0.000 0.784 48 E N -0.734 119.474 120.200 0.013 0.000 2.502 48 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 48 E C -0.348 176.258 176.600 0.011 0.000 1.062 48 E CA 0.536 56.942 56.400 0.010 0.000 0.867 48 E CB -0.722 28.981 29.700 0.006 0.000 0.888 48 E HN 0.208 nan 8.360 nan 0.000 0.510 49 D N 2.316 122.726 120.400 0.017 0.000 2.551 49 D HA 0.082 4.722 4.640 -0.000 0.000 0.223 49 D C 0.378 176.692 176.300 0.023 0.000 1.144 49 D CA 0.133 54.144 54.000 0.018 0.000 1.025 49 D CB 0.652 41.469 40.800 0.028 0.000 1.085 49 D HN 0.278 nan 8.370 nan 0.000 0.506 50 Q N -0.025 119.784 119.800 0.016 0.000 2.281 50 Q HA 0.182 4.521 4.340 -0.000 0.000 0.215 50 Q C 1.264 177.273 176.000 0.015 0.000 0.867 50 Q CA -0.235 55.578 55.803 0.018 0.000 0.940 50 Q CB 1.061 29.806 28.738 0.013 0.000 1.111 50 Q HN 0.293 nan 8.270 nan 0.000 0.513 51 G N 2.436 111.241 108.800 0.009 0.000 2.588 51 G HA2 0.232 4.191 3.960 -0.000 0.000 0.278 51 G HA3 0.232 4.191 3.960 -0.000 0.000 0.278 51 G C -2.431 172.475 174.900 0.009 0.000 1.307 51 G CA -0.913 44.190 45.100 0.004 0.000 1.016 51 G HN -0.057 nan 8.290 nan 0.000 0.503 52 P HA 0.151 nan 4.420 nan 0.000 0.276 52 P C -0.393 176.912 177.300 0.009 0.000 1.230 52 P CA -0.505 62.597 63.100 0.003 0.000 0.776 52 P CB 1.343 33.031 31.700 -0.020 0.000 0.888 53 L N 3.497 124.752 121.223 0.052 0.000 2.455 53 L HA 0.305 4.644 4.340 -0.000 0.000 0.272 53 L C -0.096 176.817 176.870 0.071 0.000 1.174 53 L CA 0.944 55.836 54.840 0.087 0.000 0.869 53 L CB -0.407 41.781 42.059 0.214 0.000 1.130 53 L HN 0.294 nan 8.230 nan 0.000 0.474 54 D N 5.012 125.434 120.400 0.036 0.000 2.788 54 D HA 0.478 5.118 4.640 -0.000 0.000 0.247 54 D C -1.229 175.098 176.300 0.043 0.000 1.236 54 D CA -0.102 53.919 54.000 0.036 0.000 0.898 54 D CB 1.121 41.910 40.800 -0.018 0.000 1.401 54 D HN 0.453 nan 8.370 nan 0.000 0.549 55 I N 2.491 123.157 120.570 0.160 0.000 2.533 55 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 55 I C -0.192 176.074 176.117 0.248 0.000 1.056 55 I CA -0.629 60.755 61.300 0.140 0.000 1.057 55 I CB 2.092 40.200 38.000 0.181 0.000 1.240 55 I HN 0.161 nan 8.210 nan 0.000 0.423 56 E N 4.280 124.548 120.200 0.113 0.000 2.367 56 E HA 0.474 4.824 4.350 -0.000 0.000 0.273 56 E C -1.933 174.705 176.600 0.063 0.000 0.903 56 E CA -0.850 55.627 56.400 0.129 0.000 0.764 56 E CB 2.578 32.283 29.700 0.008 0.000 1.252 56 E HN 0.321 nan 8.360 nan 0.000 0.446 57 W N 1.830 123.124 121.300 -0.010 0.000 2.736 57 W HA 0.518 5.178 4.660 -0.000 0.000 0.335 57 W C -0.839 175.633 176.519 -0.079 0.000 1.059 57 W CA -0.426 56.905 57.345 -0.023 0.000 1.226 57 W CB 1.147 30.604 29.460 -0.005 0.000 1.416 57 W HN 0.255 nan 8.180 nan 0.000 0.505 58 L N 4.349 125.671 121.223 0.165 0.000 2.333 58 L HA 0.680 5.020 4.340 -0.000 0.000 0.269 58 L C -0.644 176.208 176.870 -0.030 0.000 1.010 58 L CA -1.262 53.590 54.840 0.021 0.000 0.818 58 L CB 2.092 44.130 42.059 -0.036 0.000 1.306 58 L HN 0.377 nan 8.230 nan 0.000 0.430 59 I N 0.428 120.905 120.570 -0.155 0.000 2.509 59 I HA 0.407 4.577 4.170 -0.000 0.000 0.293 59 I C -0.702 175.271 176.117 -0.240 0.000 1.020 59 I CA -0.063 61.011 61.300 -0.376 0.000 1.088 59 I CB 2.060 39.744 38.000 -0.526 0.000 1.267 59 I HN 0.560 nan 8.210 nan 0.000 0.430 60 S N 8.135 123.692 115.700 -0.239 0.000 2.532 60 S HA 0.442 4.912 4.470 -0.000 0.000 0.256 60 S C -2.534 171.989 174.600 -0.128 0.000 1.298 60 S CA -1.063 57.058 58.200 -0.131 0.000 1.166 60 S CB 0.966 64.124 63.200 -0.071 0.000 1.022 60 S HN 0.415 nan 8.310 nan 0.000 0.480 61 P HA 0.262 nan 4.420 nan 0.000 0.275 61 P C 0.479 177.763 177.300 -0.027 0.000 1.228 61 P CA -0.334 62.720 63.100 -0.076 0.000 0.786 61 P CB 0.678 32.341 31.700 -0.062 0.000 0.927 62 A N 1.816 124.637 122.820 0.001 0.000 1.968 62 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 62 A C 1.489 179.077 177.584 0.007 0.000 1.169 62 A CA 1.581 53.626 52.037 0.014 0.000 0.638 62 A CB -0.977 18.042 19.000 0.032 0.000 0.812 62 A HN 0.460 nan 8.150 nan 0.000 0.446 63 D N -0.151 120.251 120.400 0.004 0.000 2.358 63 D HA 0.128 4.768 4.640 -0.000 0.000 0.224 63 D C 0.027 176.326 176.300 -0.002 0.000 1.123 63 D CA 0.013 54.015 54.000 0.004 0.000 0.833 63 D CB -0.215 40.590 40.800 0.008 0.000 0.946 63 D HN 0.824 nan 8.370 nan 0.000 0.505 64 N N -1.962 116.733 118.700 -0.007 0.000 2.825 64 N HA 0.149 4.889 4.740 -0.000 0.000 0.253 64 N C -0.165 175.338 175.510 -0.012 0.000 1.426 64 N CA -0.621 52.424 53.050 -0.009 0.000 0.851 64 N CB 1.098 39.578 38.487 -0.012 0.000 1.470 64 N HN -0.249 nan 8.380 nan 0.000 0.517 65 Q N -0.192 119.601 119.800 -0.011 0.000 2.280 65 Q HA 0.039 4.379 4.340 -0.000 0.000 0.201 65 Q C -0.212 175.779 176.000 -0.015 0.000 0.890 65 Q CA 0.081 55.878 55.803 -0.011 0.000 0.947 65 Q CB 0.312 29.046 28.738 -0.007 0.000 1.081 65 Q HN 0.475 nan 8.270 nan 0.000 0.502 66 K N 0.632 121.020 120.400 -0.019 0.000 2.270 66 K HA 0.325 4.645 4.320 -0.000 0.000 0.276 66 K C -0.235 176.345 176.600 -0.033 0.000 1.023 66 K CA -0.226 56.047 56.287 -0.023 0.000 0.955 66 K CB 1.069 33.555 32.500 -0.023 0.000 0.975 66 K HN -0.146 nan 8.250 nan 0.000 0.471 67 V N -1.883 118.011 119.914 -0.033 0.000 3.078 67 V HA 0.326 4.446 4.120 -0.000 0.000 0.311 67 V C -0.921 175.146 176.094 -0.045 0.000 1.138 67 V CA -1.061 61.214 62.300 -0.041 0.000 1.007 67 V CB 1.541 33.346 31.823 -0.030 0.000 1.045 67 V HN 0.935 nan 8.190 nan 0.000 0.432 68 D N 0.354 120.721 120.400 -0.056 0.000 2.723 68 D HA -0.135 4.505 4.640 -0.000 0.000 0.236 68 D C 0.040 176.305 176.300 -0.058 0.000 1.138 68 D CA 1.007 54.974 54.000 -0.055 0.000 0.676 68 D CB -0.657 40.116 40.800 -0.044 0.000 1.069 68 D HN 0.778 nan 8.370 nan 0.000 0.430 69 Q N -0.038 119.722 119.800 -0.067 0.000 2.279 69 Q HA 0.349 4.689 4.340 -0.000 0.000 0.256 69 Q C 0.536 176.483 176.000 -0.089 0.000 0.937 69 Q CA -0.471 55.294 55.803 -0.062 0.000 0.933 69 Q CB 1.577 30.285 28.738 -0.051 0.000 1.189 69 Q HN 0.070 nan 8.270 nan 0.000 0.417 70 V N 5.077 124.912 119.914 -0.132 0.000 2.585 70 V HA -0.029 4.091 4.120 -0.000 0.000 0.296 70 V C 1.610 177.539 176.094 -0.274 0.000 1.035 70 V CA 0.514 62.651 62.300 -0.273 0.000 1.084 70 V CB -0.013 31.487 31.823 -0.537 0.000 0.953 70 V HN 0.798 nan 8.190 nan 0.000 0.483 71 I N 2.747 123.207 120.570 -0.184 0.000 4.139 71 I HA 0.546 4.716 4.170 -0.000 0.000 0.320 71 I C 0.465 176.577 176.117 -0.007 0.000 1.290 71 I CA 0.652 61.921 61.300 -0.052 0.000 1.253 71 I CB 0.751 38.746 38.000 -0.008 0.000 1.122 71 I HN 0.494 nan 8.210 nan 0.000 0.421 72 I N 1.275 121.798 120.570 -0.078 0.000 2.828 72 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 72 I C -2.354 173.857 176.117 0.156 0.000 1.459 72 I CA -0.847 60.491 61.300 0.064 0.000 1.015 72 I CB 2.768 40.648 38.000 -0.201 0.000 1.345 72 I HN 0.107 nan 8.210 nan 0.000 0.449 73 L N 6.841 128.310 121.223 0.411 0.000 2.482 73 L HA 0.540 4.879 4.340 -0.000 0.000 0.263 73 L C -2.210 175.064 176.870 0.673 0.000 0.957 73 L CA -0.336 54.787 54.840 0.471 0.000 0.836 73 L CB 1.846 44.130 42.059 0.375 0.000 1.324 73 L HN 0.522 nan 8.230 nan 0.000 0.406 74 Y N 3.955 124.525 120.300 0.450 0.000 2.328 74 Y HA 0.786 5.335 4.550 -0.000 0.000 0.336 74 Y C -0.812 175.207 175.900 0.198 0.000 0.960 74 Y CA -0.143 58.133 58.100 0.292 0.000 1.134 74 Y CB 1.574 40.069 38.460 0.058 0.000 1.166 74 Y HN 0.729 nan 8.280 nan 0.000 0.464 75 S N 3.694 119.250 115.700 -0.240 0.000 2.543 75 S HA 0.501 4.971 4.470 -0.000 0.000 0.273 75 S C 0.040 174.502 174.600 -0.229 0.000 1.152 75 S CA -0.074 57.998 58.200 -0.213 0.000 0.910 75 S CB 0.737 63.936 63.200 -0.002 0.000 1.105 75 S HN 1.769 nan 8.310 nan 0.000 0.465 76 G N 3.395 112.057 108.800 -0.230 0.000 2.283 76 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.280 76 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.280 76 G C 0.292 175.082 174.900 -0.184 0.000 1.029 76 G CA 1.255 46.270 45.100 -0.142 0.000 0.840 76 G HN 1.617 nan 8.290 nan 0.000 0.505 77 D N -1.916 118.255 120.400 -0.382 0.000 2.945 77 D HA -0.164 4.476 4.640 -0.000 0.000 0.225 77 D C 0.504 176.736 176.300 -0.113 0.000 1.158 77 D CA 2.138 55.987 54.000 -0.252 0.000 0.805 77 D CB -0.798 40.000 40.800 -0.004 0.000 1.098 77 D HN 0.877 nan 8.370 nan 0.000 0.426 78 K N -0.111 120.161 120.400 -0.213 0.000 2.371 78 K HA 0.625 4.945 4.320 -0.000 0.000 0.251 78 K C -0.111 176.435 176.600 -0.090 0.000 0.934 78 K CA -0.925 55.273 56.287 -0.148 0.000 0.798 78 K CB 1.746 34.072 32.500 -0.289 0.000 1.204 78 K HN 0.032 nan 8.250 nan 0.000 0.427 79 I N 2.926 123.473 120.570 -0.039 0.000 2.336 79 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 79 I C -1.005 175.015 176.117 -0.161 0.000 0.991 79 I CA -0.734 60.662 61.300 0.160 0.000 1.227 79 I CB 0.634 38.840 38.000 0.344 0.000 1.366 79 I HN 0.452 nan 8.210 nan 0.000 0.466 80 Y N 4.804 125.264 120.300 0.267 0.000 2.388 80 Y HA 0.212 4.762 4.550 -0.000 0.000 0.328 80 Y C 0.164 176.242 175.900 0.297 0.000 0.963 80 Y CA -0.771 57.441 58.100 0.187 0.000 1.240 80 Y CB 0.811 39.307 38.460 0.060 0.000 1.118 80 Y HN 0.626 nan 8.280 nan 0.000 0.484 81 D N -1.015 119.564 120.400 0.299 0.000 3.234 81 D HA -0.026 4.614 4.640 -0.000 0.000 0.281 81 D C 0.802 177.205 176.300 0.171 0.000 1.405 81 D CA 0.422 54.547 54.000 0.210 0.000 1.115 81 D CB -0.180 40.656 40.800 0.059 0.000 1.198 81 D HN 0.235 nan 8.370 nan 0.000 0.388 82 D N -0.693 119.771 120.400 0.107 0.000 2.310 82 D HA -0.103 4.536 4.640 -0.000 0.000 0.212 82 D C 1.492 177.816 176.300 0.040 0.000 0.965 82 D CA 0.436 54.475 54.000 0.066 0.000 0.879 82 D CB -0.392 40.450 40.800 0.071 0.000 0.921 82 D HN 0.248 nan 8.370 nan 0.000 0.510 83 Y N 0.588 120.834 120.300 -0.091 0.000 2.193 83 Y HA -0.238 4.312 4.550 -0.001 0.000 0.285 83 Y C 0.049 175.745 175.900 -0.340 0.000 1.166 83 Y CA 1.153 59.104 58.100 -0.248 0.000 1.181 83 Y CB -0.215 38.018 38.460 -0.378 0.000 0.976 83 Y HN -0.121 nan 8.280 nan 0.000 0.520 84 Y N 1.936 122.344 120.300 0.179 0.000 2.336 84 Y HA 0.210 4.760 4.550 -0.001 0.000 0.335 84 Y C -1.144 174.754 175.900 -0.003 0.000 1.046 84 Y CA -3.107 55.044 58.100 0.085 0.000 1.198 84 Y CB 0.259 38.791 38.460 0.120 0.000 1.182 84 Y HN 0.014 nan 8.280 nan 0.000 0.502 85 P HA -0.125 nan 4.420 nan 0.000 0.219 85 P C -0.373 176.948 177.300 0.035 0.000 1.150 85 P CA 1.035 64.148 63.100 0.023 0.000 0.814 85 P CB 0.402 32.098 31.700 -0.008 0.000 0.787 86 D N 1.364 121.798 120.400 0.056 0.000 2.417 86 D HA 0.089 4.729 4.640 -0.000 0.000 0.250 86 D C 0.932 177.246 176.300 0.023 0.000 1.166 86 D CA 0.088 54.104 54.000 0.026 0.000 0.881 86 D CB 0.606 41.410 40.800 0.007 0.000 1.164 86 D HN -0.116 nan 8.370 nan 0.000 0.467 87 L N 1.153 122.383 121.223 0.010 0.000 4.001 87 L HA -0.299 4.041 4.340 -0.000 0.000 0.413 87 L C 0.791 177.647 176.870 -0.023 0.000 1.185 87 L CA 0.989 55.827 54.840 -0.003 0.000 0.963 87 L CB -1.996 40.063 42.059 -0.001 0.000 1.976 87 L HN 0.561 nan 8.230 nan 0.000 0.939 88 K N -0.094 120.303 120.400 -0.005 0.000 2.489 88 K HA 0.376 4.695 4.320 -0.000 0.000 0.278 88 K C 1.384 177.981 176.600 -0.006 0.000 1.000 88 K CA 0.430 56.712 56.287 -0.008 0.000 1.012 88 K CB 0.188 32.688 32.500 0.000 0.000 0.903 88 K HN 0.439 nan 8.250 nan 0.000 0.485 89 G N 2.726 111.526 108.800 0.000 0.000 2.184 89 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 89 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 89 G C 0.745 175.712 174.900 0.112 0.000 0.975 89 G CA 0.565 45.710 45.100 0.075 0.000 0.642 89 G HN 0.737 nan 8.290 nan 0.000 0.536 90 R N -1.214 119.267 120.500 -0.032 0.000 2.531 90 R HA 0.448 4.788 4.340 -0.000 0.000 0.316 90 R C 0.049 176.272 176.300 -0.128 0.000 0.955 90 R CA 0.409 56.510 56.100 0.002 0.000 1.120 90 R CB 1.611 31.915 30.300 0.007 0.000 1.361 90 R HN 0.427 nan 8.270 nan 0.000 0.534 91 V N 1.841 121.519 119.914 -0.394 0.000 2.448 91 V HA 0.431 4.550 4.120 -0.000 0.000 0.295 91 V C -1.593 174.049 176.094 -0.753 0.000 1.025 91 V CA -0.561 61.487 62.300 -0.419 0.000 0.859 91 V CB 1.345 32.995 31.823 -0.288 0.000 0.988 91 V HN 0.260 nan 8.190 nan 0.000 0.431 92 H N 4.807 123.769 119.070 -0.180 0.000 3.012 92 H HA 0.537 5.092 4.556 -0.000 0.000 0.367 92 H C -1.028 174.193 175.328 -0.178 0.000 1.211 92 H CA -0.566 55.394 56.048 -0.146 0.000 1.139 92 H CB 1.373 31.120 29.762 -0.025 0.000 1.838 92 H HN 0.562 nan 8.280 nan 0.000 0.550 93 F N 0.895 120.920 119.950 0.125 0.000 2.518 93 F HA 0.047 4.573 4.527 -0.001 0.000 0.359 93 F C 1.937 177.793 175.800 0.092 0.000 1.118 93 F CA 0.488 58.540 58.000 0.087 0.000 1.287 93 F CB 0.853 39.907 39.000 0.091 0.000 1.132 93 F HN 0.727 nan 8.300 nan 0.000 0.587 94 T N -2.281 112.460 114.554 0.312 0.000 3.009 94 T HA 0.018 4.367 4.350 -0.000 0.000 0.258 94 T C 1.009 175.806 174.700 0.161 0.000 1.063 94 T CA 0.381 62.611 62.100 0.217 0.000 1.139 94 T CB -0.140 68.893 68.868 0.274 0.000 0.890 94 T HN 0.410 nan 8.240 nan 0.000 0.471 95 S N 2.247 118.039 115.700 0.153 0.000 2.584 95 S HA 0.229 4.699 4.470 -0.000 0.000 0.273 95 S C 1.036 175.651 174.600 0.026 0.000 1.311 95 S CA -0.412 57.828 58.200 0.065 0.000 1.034 95 S CB 0.428 63.643 63.200 0.025 0.000 0.939 95 S HN 0.666 nan 8.310 nan 0.000 0.513 96 N N 2.078 120.780 118.700 0.004 0.000 2.398 96 N HA 0.105 4.845 4.740 -0.000 0.000 0.188 96 N C -0.542 174.944 175.510 -0.040 0.000 1.122 96 N CA -0.016 53.029 53.050 -0.009 0.000 0.866 96 N CB 0.231 38.717 38.487 -0.003 0.000 0.970 96 N HN 0.409 nan 8.380 nan 0.000 0.462 97 D N 0.100 120.462 120.400 -0.063 0.000 2.405 97 D HA 0.192 4.831 4.640 -0.000 0.000 0.264 97 D C 0.661 176.880 176.300 -0.135 0.000 1.240 97 D CA -0.419 53.530 54.000 -0.085 0.000 0.893 97 D CB 0.411 41.177 40.800 -0.057 0.000 1.198 97 D HN 0.033 nan 8.370 nan 0.000 0.514 98 L N 1.414 122.490 121.223 -0.245 0.000 2.131 98 L HA -0.107 4.232 4.340 -0.000 0.000 0.210 98 L C 2.012 178.803 176.870 -0.132 0.000 1.092 98 L CA 0.880 55.540 54.840 -0.299 0.000 0.759 98 L CB -0.187 41.436 42.059 -0.726 0.000 0.903 98 L HN 0.200 nan 8.230 nan 0.000 0.435 99 K N 0.226 120.567 120.400 -0.099 0.000 2.360 99 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 99 K C 2.079 178.652 176.600 -0.044 0.000 1.046 99 K CA 1.374 57.672 56.287 0.018 0.000 0.945 99 K CB -0.119 32.405 32.500 0.040 0.000 0.750 99 K HN 0.357 nan 8.250 nan 0.000 0.464 100 S N -0.470 115.159 115.700 -0.119 0.000 2.607 100 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 100 S C 1.212 175.614 174.600 -0.329 0.000 0.969 100 S CA 0.420 58.522 58.200 -0.163 0.000 0.927 100 S CB 0.184 63.314 63.200 -0.116 0.000 0.772 100 S HN 0.403 nan 8.310 nan 0.000 0.533 101 G N 0.499 108.930 108.800 -0.614 0.000 2.141 101 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.164 101 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.164 101 G C -0.542 173.854 174.900 -0.840 0.000 1.009 101 G CA -0.061 44.226 45.100 -1.354 0.000 0.677 101 G HN 0.570 nan 8.290 nan 0.000 0.508 102 D N 0.267 120.460 120.400 -0.344 0.000 2.446 102 D HA 0.678 5.317 4.640 -0.000 0.000 0.251 102 D C 0.803 177.180 176.300 0.128 0.000 1.137 102 D CA 0.236 54.212 54.000 -0.040 0.000 0.890 102 D CB 0.759 41.551 40.800 -0.014 0.000 1.071 102 D HN 0.436 nan 8.370 nan 0.000 0.528 103 A N 2.488 125.496 122.820 0.314 0.000 2.379 103 A HA 0.261 4.580 4.320 -0.000 0.000 0.236 103 A C 0.800 178.776 177.584 0.652 0.000 1.272 103 A CA -0.286 52.003 52.037 0.419 0.000 0.886 103 A CB 0.009 19.258 19.000 0.415 0.000 0.962 103 A HN 0.389 nan 8.150 nan 0.000 0.504 104 S N 0.413 116.370 115.700 0.429 0.000 2.573 104 S HA 0.460 4.930 4.470 -0.000 0.000 0.277 104 S C 0.209 174.938 174.600 0.215 0.000 1.346 104 S CA 0.237 58.612 58.200 0.292 0.000 1.034 104 S CB 0.408 63.641 63.200 0.055 0.000 0.879 104 S HN 0.603 nan 8.310 nan 0.000 0.528 105 I N -0.857 119.588 120.570 -0.208 0.000 2.934 105 I HA 0.603 4.772 4.170 -0.000 0.000 0.306 105 I C -0.818 175.127 176.117 -0.286 0.000 1.110 105 I CA -1.052 60.043 61.300 -0.342 0.000 1.019 105 I CB 2.077 39.573 38.000 -0.840 0.000 1.227 105 I HN 0.406 nan 8.210 nan 0.000 0.434 106 N N 2.017 120.631 118.700 -0.143 0.000 2.362 106 N HA 0.603 5.343 4.740 -0.000 0.000 0.298 106 N C -1.378 174.051 175.510 -0.134 0.000 1.048 106 N CA -0.769 52.241 53.050 -0.067 0.000 0.858 106 N CB 2.668 41.187 38.487 0.053 0.000 1.218 106 N HN 0.347 nan 8.380 nan 0.000 0.488 107 V N 2.034 121.860 119.914 -0.148 0.000 2.334 107 V HA 0.286 4.406 4.120 -0.000 0.000 0.281 107 V C 0.413 176.477 176.094 -0.049 0.000 1.016 107 V CA -0.702 61.523 62.300 -0.125 0.000 0.832 107 V CB 0.947 32.660 31.823 -0.183 0.000 0.999 107 V HN 0.764 nan 8.190 nan 0.000 0.439 108 T N 1.331 115.885 114.554 -0.001 0.000 2.899 108 T HA 0.381 4.731 4.350 -0.000 0.000 0.284 108 T C 0.539 175.245 174.700 0.010 0.000 1.004 108 T CA -0.466 61.644 62.100 0.016 0.000 1.043 108 T CB 0.710 69.605 68.868 0.045 0.000 1.013 108 T HN 0.678 nan 8.240 nan 0.000 0.518 109 N N 0.516 119.222 118.700 0.009 0.000 2.667 109 N HA -0.154 4.586 4.740 -0.000 0.000 0.263 109 N C -0.558 174.956 175.510 0.007 0.000 1.038 109 N CA 0.155 53.211 53.050 0.009 0.000 0.749 109 N CB -1.697 36.798 38.487 0.013 0.000 0.892 109 N HN 0.751 nan 8.380 nan 0.000 0.546 110 L N 0.624 121.849 121.223 0.002 0.000 2.578 110 L HA -0.069 4.271 4.340 -0.000 0.000 0.279 110 L C 1.057 177.933 176.870 0.011 0.000 1.227 110 L CA 0.662 55.504 54.840 0.003 0.000 0.900 110 L CB 0.276 42.334 42.059 -0.003 0.000 1.144 110 L HN 0.320 nan 8.230 nan 0.000 0.496 111 Q N 2.858 122.669 119.800 0.019 0.000 2.351 111 Q HA 0.318 4.658 4.340 -0.000 0.000 0.273 111 Q C 0.840 176.857 176.000 0.028 0.000 1.077 111 Q CA -0.737 55.079 55.803 0.021 0.000 0.843 111 Q CB 1.966 30.717 28.738 0.021 0.000 1.367 111 Q HN 0.575 nan 8.270 nan 0.000 0.449 112 L N 0.612 121.850 121.223 0.024 0.000 2.187 112 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 112 L C 2.019 178.909 176.870 0.033 0.000 1.100 112 L CA 1.674 56.530 54.840 0.028 0.000 0.765 112 L CB -0.414 41.658 42.059 0.021 0.000 0.904 112 L HN 0.644 nan 8.230 nan 0.000 0.437 113 S N -1.709 114.009 115.700 0.030 0.000 2.515 113 S HA -0.122 4.347 4.470 -0.000 0.000 0.231 113 S C 1.264 175.889 174.600 0.043 0.000 0.987 113 S CA 0.825 59.042 58.200 0.028 0.000 0.936 113 S CB -0.263 62.948 63.200 0.019 0.000 0.766 113 S HN 0.378 nan 8.310 nan 0.000 0.528 114 D N 1.240 121.681 120.400 0.067 0.000 2.347 114 D HA 0.252 4.892 4.640 -0.000 0.000 0.213 114 D C 0.513 176.924 176.300 0.184 0.000 0.985 114 D CA 0.012 54.089 54.000 0.128 0.000 0.879 114 D CB -0.187 40.685 40.800 0.121 0.000 0.919 114 D HN 0.477 nan 8.370 nan 0.000 0.526 115 I N 0.883 121.524 120.570 0.119 0.000 2.775 115 I HA 0.240 4.409 4.170 -0.000 0.000 0.290 115 I C 1.325 177.518 176.117 0.126 0.000 1.203 115 I CA 0.614 61.992 61.300 0.130 0.000 1.433 115 I CB 0.487 38.535 38.000 0.080 0.000 1.354 115 I HN 0.028 nan 8.210 nan 0.000 0.579 116 G N 4.065 112.975 108.800 0.183 0.000 2.345 116 G HA2 0.119 4.079 3.960 -0.000 0.000 0.285 116 G HA3 0.119 4.079 3.960 -0.000 0.000 0.285 116 G C -1.188 173.825 174.900 0.188 0.000 1.297 116 G CA -0.788 44.377 45.100 0.108 0.000 0.875 116 G HN 0.418 nan 8.290 nan 0.000 0.506 117 T N 0.903 115.494 114.554 0.061 0.000 2.771 117 T HA 0.616 4.965 4.350 -0.000 0.000 0.281 117 T C -1.284 173.381 174.700 -0.059 0.000 0.982 117 T CA 0.105 62.245 62.100 0.067 0.000 0.978 117 T CB 0.851 69.754 68.868 0.058 0.000 0.930 117 T HN 0.363 nan 8.240 nan 0.000 0.447 118 Y N 2.094 122.401 120.300 0.012 0.000 2.341 118 Y HA 0.476 5.026 4.550 -0.000 0.000 0.337 118 Y C 0.480 176.469 175.900 0.148 0.000 1.014 118 Y CA -0.892 57.293 58.100 0.141 0.000 1.111 118 Y CB 1.563 40.147 38.460 0.207 0.000 1.194 118 Y HN 0.504 nan 8.280 nan 0.000 0.462 119 Q N 2.810 122.741 119.800 0.218 0.000 2.331 119 Q HA 0.476 4.816 4.340 -0.000 0.000 0.267 119 Q C -1.433 174.388 176.000 -0.298 0.000 1.006 119 Q CA -0.670 55.110 55.803 -0.038 0.000 0.818 119 Q CB 1.539 30.235 28.738 -0.070 0.000 1.276 119 Q HN 0.885 nan 8.270 nan 0.000 0.450 120 c N 5.020 123.149 118.600 -0.786 0.000 2.347 120 c HA 0.518 5.087 4.570 -0.000 0.000 0.353 120 c C -0.784 172.937 174.090 -0.614 0.000 1.273 120 c CA -0.282 55.258 56.329 -1.314 0.000 1.861 120 c CB -0.472 41.095 42.510 -1.572 0.000 2.420 120 c HN 0.775 nan 8.230 nan 0.000 0.542 121 K N 5.136 125.254 120.400 -0.471 0.000 2.413 121 K HA 0.650 4.969 4.320 -0.000 0.000 0.257 121 K C -1.276 175.170 176.600 -0.257 0.000 0.946 121 K CA -0.485 55.636 56.287 -0.277 0.000 0.823 121 K CB 1.972 34.363 32.500 -0.182 0.000 1.109 121 K HN 0.499 nan 8.250 nan 0.000 0.427 122 V N 3.260 123.011 119.914 -0.272 0.000 2.487 122 V HA 0.393 4.512 4.120 -0.000 0.000 0.298 122 V C -0.544 175.390 176.094 -0.267 0.000 1.028 122 V CA -0.805 61.284 62.300 -0.352 0.000 0.860 122 V CB 1.562 33.016 31.823 -0.616 0.000 0.991 122 V HN 0.677 nan 8.190 nan 0.000 0.427 123 K N 3.977 124.246 120.400 -0.217 0.000 2.378 123 K HA 0.676 4.996 4.320 -0.000 0.000 0.252 123 K C -1.008 175.520 176.600 -0.120 0.000 0.931 123 K CA -0.778 55.425 56.287 -0.140 0.000 0.794 123 K CB 1.788 34.234 32.500 -0.090 0.000 1.181 123 K HN 0.598 nan 8.250 nan 0.000 0.425 124 K N 3.362 123.712 120.400 -0.084 0.000 2.764 124 K HA 0.344 4.664 4.320 -0.000 0.000 0.239 124 K C -1.235 175.351 176.600 -0.023 0.000 1.048 124 K CA -0.537 55.727 56.287 -0.039 0.000 1.057 124 K CB 1.328 33.819 32.500 -0.015 0.000 1.251 124 K HN 0.803 nan 8.250 nan 0.000 0.524 125 A N 4.189 126.997 122.820 -0.021 0.000 2.584 125 A HA 0.099 4.419 4.320 -0.000 0.000 0.239 125 A C -1.633 175.946 177.584 -0.010 0.000 1.043 125 A CA -0.488 51.538 52.037 -0.018 0.000 0.756 125 A CB -0.070 18.920 19.000 -0.017 0.000 0.963 125 A HN 0.604 nan 8.150 nan 0.000 0.511 126 P HA 0.092 nan 4.420 nan 0.000 0.255 126 P C 0.755 178.042 177.300 -0.023 0.000 1.248 126 P CA 0.628 63.718 63.100 -0.016 0.000 0.807 126 P CB 0.006 31.699 31.700 -0.012 0.000 1.150 127 G N 0.882 109.669 108.800 -0.023 0.000 2.442 127 G HA2 0.432 4.392 3.960 -0.000 0.000 0.249 127 G HA3 0.432 4.392 3.960 -0.000 0.000 0.249 127 G C -0.342 174.527 174.900 -0.052 0.000 1.263 127 G CA -0.066 45.017 45.100 -0.029 0.000 0.846 127 G HN 0.122 nan 8.290 nan 0.000 0.555 128 V N -0.978 118.903 119.914 -0.055 0.000 2.888 128 V HA 0.956 5.076 4.120 -0.000 0.000 0.309 128 V C -0.201 175.847 176.094 -0.076 0.000 1.114 128 V CA -0.675 61.579 62.300 -0.076 0.000 0.940 128 V CB 1.226 33.011 31.823 -0.064 0.000 1.021 128 V HN 1.707 nan 8.190 nan 0.000 0.426 129 A N 3.412 126.169 122.820 -0.105 0.000 2.606 129 A HA 1.000 5.320 4.320 -0.000 0.000 0.293 129 A C -1.051 176.457 177.584 -0.127 0.000 1.082 129 A CA -0.292 51.688 52.037 -0.094 0.000 0.685 129 A CB 2.104 21.059 19.000 -0.076 0.000 1.284 129 A HN 1.901 nan 8.150 nan 0.000 0.408 130 N N 0.258 118.891 118.700 -0.113 0.000 2.416 130 N HA 0.793 5.533 4.740 -0.000 0.000 0.276 130 N C -1.207 174.228 175.510 -0.126 0.000 1.261 130 N CA -0.702 52.260 53.050 -0.146 0.000 0.790 130 N CB 1.860 40.268 38.487 -0.132 0.000 1.554 130 N HN 0.560 nan 8.380 nan 0.000 0.481 131 K N -0.113 120.185 120.400 -0.169 0.000 2.542 131 K HA 0.461 4.780 4.320 -0.000 0.000 0.259 131 K C -1.790 174.725 176.600 -0.142 0.000 0.932 131 K CA -0.457 55.754 56.287 -0.125 0.000 0.820 131 K CB 1.666 34.099 32.500 -0.110 0.000 1.345 131 K HN 0.617 nan 8.250 nan 0.000 0.432 132 K N 3.397 123.740 120.400 -0.095 0.000 2.138 132 K HA 0.558 4.878 4.320 -0.000 0.000 0.263 132 K C -0.527 175.986 176.600 -0.145 0.000 0.965 132 K CA -0.955 55.257 56.287 -0.125 0.000 0.868 132 K CB 1.141 33.544 32.500 -0.162 0.000 1.083 132 K HN 0.353 nan 8.250 nan 0.000 0.443 133 I N 3.028 123.537 120.570 -0.101 0.000 2.465 133 I HA 0.229 4.398 4.170 -0.000 0.000 0.291 133 I C -0.200 175.821 176.117 -0.159 0.000 1.014 133 I CA -0.672 60.593 61.300 -0.058 0.000 1.093 133 I CB 1.479 39.551 38.000 0.120 0.000 1.267 133 I HN 0.550 nan 8.210 nan 0.000 0.431 134 H N 5.695 124.846 119.070 0.134 0.000 2.467 134 H HA 0.454 5.009 4.556 -0.000 0.000 0.326 134 H C -0.805 174.586 175.328 0.105 0.000 1.094 134 H CA -0.733 55.397 56.048 0.136 0.000 1.253 134 H CB 2.865 32.680 29.762 0.088 0.000 1.439 134 H HN 0.301 nan 8.280 nan 0.000 0.479 135 L N 4.083 125.444 121.223 0.231 0.000 2.333 135 L HA 0.370 4.709 4.340 -0.000 0.000 0.280 135 L C -1.142 175.804 176.870 0.127 0.000 1.004 135 L CA -0.629 54.281 54.840 0.116 0.000 0.820 135 L CB 1.493 43.563 42.059 0.018 0.000 1.247 135 L HN 0.307 nan 8.230 nan 0.000 0.416 136 V N 5.647 125.610 119.914 0.081 0.000 2.495 136 V HA 0.585 4.704 4.120 -0.000 0.000 0.298 136 V C -0.551 175.567 176.094 0.041 0.000 1.031 136 V CA -0.703 61.636 62.300 0.064 0.000 0.871 136 V CB 2.005 33.861 31.823 0.054 0.000 0.988 136 V HN 0.515 nan 8.190 nan 0.000 0.432 137 V N 6.211 126.149 119.914 0.039 0.000 2.417 137 V HA 0.493 4.612 4.120 -0.000 0.000 0.291 137 V C -0.190 175.918 176.094 0.023 0.000 1.024 137 V CA -0.502 61.814 62.300 0.027 0.000 0.861 137 V CB 1.653 33.493 31.823 0.029 0.000 0.985 137 V HN 0.626 nan 8.190 nan 0.000 0.436 138 L N 5.343 126.576 121.223 0.018 0.000 2.325 138 L HA 0.616 4.956 4.340 -0.000 0.000 0.279 138 L C 0.333 177.210 176.870 0.012 0.000 1.054 138 L CA -0.762 54.087 54.840 0.015 0.000 0.804 138 L CB 1.769 43.836 42.059 0.013 0.000 1.200 138 L HN 0.613 nan 8.230 nan 0.000 0.436 139 V N 0.000 119.921 119.914 0.012 0.000 2.409 139 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 139 V CA 0.000 62.306 62.300 0.010 0.000 1.235 139 V CB 0.000 31.829 31.823 0.009 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556