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 2i6f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKKILIVES DTALSATLRS ALEGRGFTVD ETTDGKGSVE QIRRDRPDLV DATA SEQUENCE VLAVDLSAGQ NGYLICGKLK KDDDLKNVPI VIIGNPDGFA QHRKLKAHAD DATA SEQUENCE EYVAKPVDAD QLVERAGALI GFPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 0.722 116.427 115.700 0.008 0.000 2.562 2 S HA 0.463 4.933 4.470 0.000 0.000 0.281 2 S C -0.210 174.416 174.600 0.044 0.000 1.333 2 S CA -0.262 57.949 58.200 0.018 0.000 1.052 2 S CB 0.997 64.212 63.200 0.025 0.000 0.884 2 S HN 0.612 nan 8.310 nan 0.000 0.506 3 K N 1.915 122.364 120.400 0.081 0.000 2.265 3 K HA 0.556 4.876 4.320 0.000 0.000 0.267 3 K C -0.049 176.681 176.600 0.215 0.000 0.994 3 K CA -0.522 55.862 56.287 0.163 0.000 0.860 3 K CB 1.408 34.068 32.500 0.266 0.000 1.099 3 K HN 0.778 nan 8.250 nan 0.000 0.448 4 K N 3.501 123.971 120.400 0.117 0.000 2.159 4 K HA 0.517 4.837 4.320 0.000 0.000 0.266 4 K C -0.504 176.104 176.600 0.014 0.000 0.975 4 K CA -0.510 55.820 56.287 0.071 0.000 0.865 4 K CB 0.643 33.164 32.500 0.035 0.000 1.087 4 K HN 0.624 nan 8.250 nan 0.000 0.446 5 I N 1.915 122.476 120.570 -0.015 0.000 2.545 5 I HA 0.440 4.610 4.170 0.000 0.000 0.292 5 I C -1.015 175.066 176.117 -0.059 0.000 1.040 5 I CA -1.304 59.944 61.300 -0.088 0.000 1.068 5 I CB 2.052 39.937 38.000 -0.192 0.000 1.251 5 I HN 0.605 nan 8.210 nan 0.000 0.424 6 L N 7.509 128.692 121.223 -0.067 0.000 2.313 6 L HA 0.595 4.935 4.340 0.000 0.000 0.283 6 L C -0.875 175.956 176.870 -0.066 0.000 1.013 6 L CA -0.105 54.703 54.840 -0.053 0.000 0.816 6 L CB 1.291 43.323 42.059 -0.045 0.000 1.236 6 L HN 0.387 nan 8.230 nan 0.000 0.419 7 I N 6.016 126.553 120.570 -0.055 0.000 2.307 7 I HA 0.295 4.465 4.170 0.000 0.000 0.289 7 I C -0.601 175.487 176.117 -0.049 0.000 1.021 7 I CA -0.773 60.493 61.300 -0.057 0.000 1.224 7 I CB 1.476 39.447 38.000 -0.049 0.000 1.376 7 I HN 0.252 nan 8.210 nan 0.000 0.470 8 V N 5.838 125.719 119.914 -0.056 0.000 2.320 8 V HA 0.389 4.509 4.120 0.000 0.000 0.265 8 V C -0.202 175.861 176.094 -0.051 0.000 1.048 8 V CA -0.203 62.067 62.300 -0.050 0.000 0.865 8 V CB 0.538 32.328 31.823 -0.055 0.000 1.043 8 V HN 0.744 nan 8.190 nan 0.000 0.474 9 E N 3.287 123.463 120.200 -0.040 0.000 2.406 9 E HA 0.275 4.625 4.350 0.000 0.000 0.297 9 E C 0.397 176.981 176.600 -0.027 0.000 0.917 9 E CA 0.109 56.487 56.400 -0.036 0.000 0.795 9 E CB 1.636 31.315 29.700 -0.035 0.000 1.285 9 E HN 0.435 nan 8.360 nan 0.000 0.400 10 S N 2.372 118.057 115.700 -0.025 0.000 2.528 10 S HA 0.033 4.503 4.470 0.000 0.000 0.219 10 S C 0.697 175.289 174.600 -0.015 0.000 0.985 10 S CA 0.091 58.280 58.200 -0.018 0.000 0.914 10 S CB 0.017 63.207 63.200 -0.017 0.000 0.776 10 S HN 0.471 nan 8.310 nan 0.000 0.526 11 D N 3.458 123.849 120.400 -0.015 0.000 2.416 11 D HA 0.112 4.752 4.640 0.000 0.000 0.240 11 D C 1.405 177.699 176.300 -0.010 0.000 1.250 11 D CA 0.375 54.368 54.000 -0.011 0.000 0.967 11 D CB 0.870 41.664 40.800 -0.010 0.000 1.059 11 D HN 0.398 nan 8.370 nan 0.000 0.512 12 T N 0.821 115.370 114.554 -0.008 0.000 2.915 12 T HA -0.084 4.266 4.350 0.000 0.000 0.269 12 T C 1.859 176.556 174.700 -0.004 0.000 1.071 12 T CA 0.833 62.929 62.100 -0.007 0.000 1.132 12 T CB -0.044 68.821 68.868 -0.005 0.000 0.878 12 T HN 0.255 nan 8.240 nan 0.000 0.479 13 A N 1.841 124.659 122.820 -0.003 0.000 1.858 13 A HA 0.124 4.444 4.320 0.000 0.000 0.216 13 A C 2.315 179.899 177.584 -0.000 0.000 1.190 13 A CA 1.598 53.635 52.037 -0.001 0.000 0.617 13 A CB -0.992 18.008 19.000 -0.000 0.000 0.827 13 A HN 0.467 nan 8.150 nan 0.000 0.443 14 L N -0.140 121.082 121.223 -0.002 0.000 2.017 14 L HA -0.107 4.233 4.340 0.000 0.000 0.208 14 L C 2.556 179.424 176.870 -0.004 0.000 1.073 14 L CA 2.699 57.538 54.840 -0.002 0.000 0.745 14 L CB -0.933 41.124 42.059 -0.003 0.000 0.894 14 L HN 0.338 nan 8.230 nan 0.000 0.432 15 S N -0.815 114.880 115.700 -0.008 0.000 2.370 15 S HA -0.214 4.256 4.470 0.000 0.000 0.226 15 S C 2.139 176.735 174.600 -0.006 0.000 1.033 15 S CA 1.354 59.547 58.200 -0.012 0.000 1.011 15 S CB -0.522 62.669 63.200 -0.015 0.000 0.852 15 S HN 0.694 nan 8.310 nan 0.000 0.457 16 A N 0.358 123.177 122.820 -0.002 0.000 1.902 16 A HA -0.062 4.258 4.320 0.000 0.000 0.217 16 A C 2.369 179.957 177.584 0.007 0.000 1.181 16 A CA 2.241 54.280 52.037 0.003 0.000 0.623 16 A CB -1.517 17.485 19.000 0.003 0.000 0.818 16 A HN 0.586 nan 8.150 nan 0.000 0.443 17 T N 0.701 115.259 114.554 0.007 0.000 2.674 17 T HA -0.110 4.240 4.350 0.000 0.000 0.265 17 T C 1.833 176.541 174.700 0.013 0.000 1.039 17 T CA 1.550 63.657 62.100 0.011 0.000 1.150 17 T CB -0.444 68.429 68.868 0.010 0.000 0.864 17 T HN 0.377 nan 8.240 nan 0.000 0.427 18 L N 0.517 121.743 121.223 0.006 0.000 2.046 18 L HA -0.104 4.236 4.340 0.000 0.000 0.208 18 L C 2.854 179.728 176.870 0.006 0.000 1.077 18 L CA 1.461 56.302 54.840 0.002 0.000 0.747 18 L CB -0.573 41.477 42.059 -0.015 0.000 0.896 18 L HN 0.193 nan 8.230 nan 0.000 0.432 19 R N 0.136 120.640 120.500 0.006 0.000 2.080 19 R HA -0.164 4.176 4.340 0.000 0.000 0.236 19 R C 2.464 178.786 176.300 0.037 0.000 1.137 19 R CA 1.979 58.088 56.100 0.016 0.000 0.943 19 R CB -0.178 30.128 30.300 0.011 0.000 0.846 19 R HN 0.186 nan 8.270 nan 0.000 0.431 20 S N 0.371 116.091 115.700 0.032 0.000 2.370 20 S HA -0.174 4.296 4.470 0.000 0.000 0.226 20 S C 1.981 176.613 174.600 0.054 0.000 1.033 20 S CA 1.273 59.496 58.200 0.038 0.000 1.011 20 S CB -0.308 62.908 63.200 0.028 0.000 0.852 20 S HN 0.597 nan 8.310 nan 0.000 0.457 21 A N 1.241 124.094 122.820 0.055 0.000 1.898 21 A HA 0.013 4.333 4.320 0.000 0.000 0.216 21 A C 2.142 179.800 177.584 0.124 0.000 1.181 21 A CA 1.145 53.226 52.037 0.074 0.000 0.620 21 A CB -0.688 18.348 19.000 0.061 0.000 0.819 21 A HN 0.443 nan 8.150 nan 0.000 0.442 22 L N -0.794 120.506 121.223 0.129 0.000 2.056 22 L HA -0.180 4.160 4.340 0.000 0.000 0.207 22 L C 2.607 179.665 176.870 0.314 0.000 1.078 22 L CA 1.565 56.549 54.840 0.241 0.000 0.749 22 L CB -0.566 41.538 42.059 0.076 0.000 0.901 22 L HN 0.449 nan 8.230 nan 0.000 0.433 23 E N 0.027 120.333 120.200 0.176 0.000 2.110 23 E HA -0.184 4.166 4.350 0.000 0.000 0.193 23 E C 2.218 178.875 176.600 0.095 0.000 0.988 23 E CA 0.992 57.471 56.400 0.132 0.000 0.804 23 E CB -0.313 29.436 29.700 0.081 0.000 0.745 23 E HN 0.572 nan 8.360 nan 0.000 0.458 24 G N 1.131 109.983 108.800 0.087 0.000 2.450 24 G HA2 -0.307 3.653 3.960 0.000 0.000 0.220 24 G HA3 -0.307 3.653 3.960 0.000 0.000 0.220 24 G C 1.712 176.641 174.900 0.049 0.000 1.130 24 G CA 0.666 45.800 45.100 0.058 0.000 0.760 24 G HN 0.056 nan 8.290 nan 0.000 0.557 25 R N -0.045 120.510 120.500 0.092 0.000 2.275 25 R HA 0.234 4.574 4.340 0.000 0.000 0.199 25 R C 1.731 177.971 176.300 -0.100 0.000 0.989 25 R CA 0.945 57.072 56.100 0.045 0.000 1.016 25 R CB -0.140 30.280 30.300 0.200 0.000 0.918 25 R HN 0.463 nan 8.270 nan 0.000 0.473 26 G N -1.869 106.889 108.800 -0.069 0.000 2.168 26 G HA2 -0.209 3.751 3.960 0.000 0.000 0.197 26 G HA3 -0.209 3.751 3.960 0.000 0.000 0.197 26 G C -0.153 174.656 174.900 -0.150 0.000 0.997 26 G CA -0.305 44.721 45.100 -0.124 0.000 0.658 26 G HN 0.150 nan 8.290 nan 0.000 0.513 27 F N 2.145 122.118 119.950 0.039 0.000 2.471 27 F HA 0.505 5.032 4.527 0.000 0.000 0.353 27 F C 1.336 177.144 175.800 0.012 0.000 1.113 27 F CA 0.369 58.382 58.000 0.022 0.000 1.262 27 F CB 0.933 39.943 39.000 0.016 0.000 1.146 27 F HN -0.076 nan 8.300 nan 0.000 0.578 28 T N 3.201 117.879 114.554 0.206 0.000 2.817 28 T HA 0.514 4.864 4.350 0.000 0.000 0.293 28 T C -0.443 174.319 174.700 0.103 0.000 0.964 28 T CA -0.458 61.712 62.100 0.116 0.000 1.085 28 T CB 0.745 69.657 68.868 0.074 0.000 0.921 28 T HN 0.283 nan 8.240 nan 0.000 0.502 29 V N 3.534 123.488 119.914 0.067 0.000 2.577 29 V HA 0.471 4.591 4.120 0.000 0.000 0.303 29 V C -0.428 175.675 176.094 0.015 0.000 1.042 29 V CA -0.938 61.381 62.300 0.033 0.000 0.872 29 V CB 2.137 33.979 31.823 0.032 0.000 0.998 29 V HN 0.788 nan 8.190 nan 0.000 0.423 30 D N 2.644 123.044 120.400 -0.000 0.000 2.299 30 D HA 0.605 5.245 4.640 0.000 0.000 0.243 30 D C -0.712 175.580 176.300 -0.014 0.000 0.982 30 D CA -0.443 53.555 54.000 -0.005 0.000 0.924 30 D CB 2.329 43.125 40.800 -0.006 0.000 1.238 30 D HN 0.658 nan 8.370 nan 0.000 0.484 31 E N 0.113 120.305 120.200 -0.012 0.000 2.293 31 E HA 0.524 4.874 4.350 0.000 0.000 0.270 31 E C -1.118 175.472 176.600 -0.016 0.000 0.879 31 E CA -0.902 55.489 56.400 -0.016 0.000 0.756 31 E CB 2.419 32.111 29.700 -0.012 0.000 1.208 31 E HN 0.190 nan 8.360 nan 0.000 0.428 32 T N -0.052 114.490 114.554 -0.020 0.000 2.952 32 T HA 0.231 4.581 4.350 0.000 0.000 0.305 32 T C 0.451 175.139 174.700 -0.021 0.000 1.064 32 T CA -0.440 61.649 62.100 -0.019 0.000 1.008 32 T CB 1.338 70.195 68.868 -0.019 0.000 1.078 32 T HN 0.554 nan 8.240 nan 0.000 0.459 33 T N 0.204 114.748 114.554 -0.017 0.000 3.081 33 T HA 0.211 4.561 4.350 0.000 0.000 0.250 33 T C 0.362 175.051 174.700 -0.017 0.000 1.100 33 T CA 0.005 62.095 62.100 -0.017 0.000 1.038 33 T CB -0.013 68.847 68.868 -0.013 0.000 0.962 33 T HN 0.471 nan 8.240 nan 0.000 0.516 34 D N 1.272 121.662 120.400 -0.016 0.000 2.428 34 D HA 0.453 5.093 4.640 0.000 0.000 0.221 34 D C 1.393 177.683 176.300 -0.017 0.000 1.123 34 D CA -0.466 53.526 54.000 -0.014 0.000 0.869 34 D CB 0.802 41.595 40.800 -0.011 0.000 1.032 34 D HN 0.176 nan 8.370 nan 0.000 0.506 35 G N 3.597 112.386 108.800 -0.018 0.000 2.443 35 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 35 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 35 G C 1.405 176.297 174.900 -0.013 0.000 1.131 35 G CA 0.364 45.452 45.100 -0.019 0.000 0.775 35 G HN 0.474 nan 8.290 nan 0.000 0.547 36 K N 0.084 120.478 120.400 -0.009 0.000 2.032 36 K HA -0.047 4.273 4.320 0.000 0.000 0.209 36 K C 2.346 178.943 176.600 -0.006 0.000 1.048 36 K CA 1.329 57.613 56.287 -0.005 0.000 0.927 36 K CB -0.371 32.127 32.500 -0.004 0.000 0.712 36 K HN 0.255 nan 8.250 nan 0.000 0.441 37 G N -0.294 108.501 108.800 -0.008 0.000 3.042 37 G HA2 -0.075 3.885 3.960 0.000 0.000 0.212 37 G HA3 -0.075 3.885 3.960 0.000 0.000 0.212 37 G C 1.209 176.102 174.900 -0.011 0.000 1.166 37 G CA 0.415 45.510 45.100 -0.008 0.000 0.767 37 G HN 0.411 nan 8.290 nan 0.000 0.546 38 S N 0.260 115.952 115.700 -0.014 0.000 2.368 38 S HA -0.134 4.336 4.470 0.000 0.000 0.225 38 S C 2.229 176.818 174.600 -0.018 0.000 1.030 38 S CA 1.332 59.520 58.200 -0.019 0.000 0.999 38 S CB -0.461 62.724 63.200 -0.024 0.000 0.844 38 S HN 0.051 nan 8.310 nan 0.000 0.459 39 V N 2.354 122.260 119.914 -0.014 0.000 2.295 39 V HA -0.105 4.015 4.120 0.000 0.000 0.246 39 V C 2.973 179.059 176.094 -0.013 0.000 1.049 39 V CA 2.002 64.294 62.300 -0.013 0.000 1.024 39 V CB -0.740 31.078 31.823 -0.009 0.000 0.648 39 V HN 0.440 nan 8.190 nan 0.000 0.447 40 E N -0.215 119.979 120.200 -0.010 0.000 2.150 40 E HA -0.229 4.121 4.350 0.000 0.000 0.193 40 E C 2.153 178.747 176.600 -0.010 0.000 0.985 40 E CA 1.150 57.545 56.400 -0.009 0.000 0.814 40 E CB -0.236 29.460 29.700 -0.007 0.000 0.752 40 E HN 0.743 nan 8.360 nan 0.000 0.466 41 Q N 0.461 120.254 119.800 -0.012 0.000 2.084 41 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 41 Q C 2.225 178.216 176.000 -0.015 0.000 0.978 41 Q CA 1.103 56.899 55.803 -0.012 0.000 0.844 41 Q CB -0.081 28.649 28.738 -0.014 0.000 0.898 41 Q HN 0.238 nan 8.270 nan 0.000 0.426 42 I N 0.169 120.728 120.570 -0.018 0.000 2.226 42 I HA -0.275 3.895 4.170 0.000 0.000 0.245 42 I C 2.731 178.838 176.117 -0.017 0.000 1.100 42 I CA 1.121 62.409 61.300 -0.021 0.000 1.374 42 I CB -0.286 37.698 38.000 -0.026 0.000 1.057 42 I HN 0.213 nan 8.210 nan 0.000 0.413 43 R N 0.818 121.310 120.500 -0.015 0.000 2.092 43 R HA -0.118 4.222 4.340 0.000 0.000 0.231 43 R C 2.467 178.761 176.300 -0.010 0.000 1.119 43 R CA 1.216 57.309 56.100 -0.012 0.000 0.970 43 R CB 0.008 30.302 30.300 -0.010 0.000 0.864 43 R HN 0.311 nan 8.270 nan 0.000 0.440 44 R N -0.033 120.462 120.500 -0.009 0.000 2.055 44 R HA -0.073 4.267 4.340 0.000 0.000 0.228 44 R C 1.528 177.824 176.300 -0.007 0.000 1.143 44 R CA 1.579 57.675 56.100 -0.007 0.000 0.945 44 R CB -0.178 30.118 30.300 -0.006 0.000 0.841 44 R HN 0.232 nan 8.270 nan 0.000 0.429 45 D N -0.149 120.246 120.400 -0.008 0.000 2.305 45 D HA 0.012 4.652 4.640 0.000 0.000 0.206 45 D C 0.035 176.331 176.300 -0.007 0.000 0.974 45 D CA 0.225 54.221 54.000 -0.007 0.000 0.871 45 D CB 0.172 40.967 40.800 -0.008 0.000 0.947 45 D HN -0.015 nan 8.370 nan 0.000 0.516 46 R N 0.947 121.441 120.500 -0.011 0.000 3.146 46 R HA -0.109 4.231 4.340 0.000 0.000 0.250 46 R C -2.358 173.935 176.300 -0.012 0.000 0.912 46 R CA 0.206 56.299 56.100 -0.012 0.000 0.633 46 R CB -2.218 28.078 30.300 -0.008 0.000 1.180 46 R HN 0.299 nan 8.270 nan 0.000 0.464 47 P HA 0.080 nan 4.420 nan 0.000 0.272 47 P C 0.399 177.684 177.300 -0.025 0.000 1.223 47 P CA -0.224 62.864 63.100 -0.021 0.000 0.784 47 P CB 0.637 32.317 31.700 -0.034 0.000 0.923 48 D N -0.011 120.377 120.400 -0.020 0.000 2.317 48 D HA 0.043 4.683 4.640 0.000 0.000 0.211 48 D C 0.492 176.759 176.300 -0.055 0.000 0.966 48 D CA 1.086 55.071 54.000 -0.024 0.000 0.876 48 D CB 0.309 41.111 40.800 0.004 0.000 0.927 48 D HN 0.163 nan 8.370 nan 0.000 0.519 49 L N 0.103 121.278 121.223 -0.079 0.000 2.545 49 L HA 0.292 4.632 4.340 0.000 0.000 0.258 49 L C -1.730 175.073 176.870 -0.112 0.000 0.942 49 L CA -0.668 54.104 54.840 -0.113 0.000 0.855 49 L CB 2.476 44.434 42.059 -0.169 0.000 1.374 49 L HN -0.370 nan 8.230 nan 0.000 0.411 50 V N 4.514 124.362 119.914 -0.111 0.000 2.448 50 V HA 0.562 4.682 4.120 0.000 0.000 0.295 50 V C -0.537 175.483 176.094 -0.124 0.000 1.025 50 V CA -0.739 61.498 62.300 -0.105 0.000 0.859 50 V CB 1.834 33.604 31.823 -0.088 0.000 0.988 50 V HN 0.511 nan 8.190 nan 0.000 0.431 51 V N 6.271 126.114 119.914 -0.119 0.000 2.350 51 V HA 0.446 4.566 4.120 0.000 0.000 0.276 51 V C -0.386 175.643 176.094 -0.107 0.000 1.028 51 V CA -0.396 61.832 62.300 -0.120 0.000 0.860 51 V CB 1.333 33.089 31.823 -0.111 0.000 0.990 51 V HN 0.624 nan 8.190 nan 0.000 0.453 52 L N 5.798 126.947 121.223 -0.124 0.000 2.372 52 L HA 0.868 5.208 4.340 0.000 0.000 0.274 52 L C 0.239 177.029 176.870 -0.134 0.000 0.988 52 L CA -0.288 54.479 54.840 -0.122 0.000 0.833 52 L CB 1.333 43.312 42.059 -0.133 0.000 1.236 52 L HN 0.675 nan 8.230 nan 0.000 0.410 53 A N 4.194 126.948 122.820 -0.109 0.000 2.322 53 A HA 0.526 4.846 4.320 0.000 0.000 0.269 53 A C 0.914 178.402 177.584 -0.159 0.000 1.094 53 A CA -0.180 51.793 52.037 -0.106 0.000 0.807 53 A CB 0.785 19.744 19.000 -0.068 0.000 1.047 53 A HN 0.717 nan 8.150 nan 0.000 0.487 54 V N 0.977 120.779 119.914 -0.187 0.000 2.273 54 V HA -0.077 4.043 4.120 0.000 0.000 0.242 54 V C 1.037 177.042 176.094 -0.148 0.000 1.035 54 V CA 2.014 64.142 62.300 -0.287 0.000 1.013 54 V CB -0.613 31.008 31.823 -0.336 0.000 0.652 54 V HN 0.918 nan 8.190 nan 0.000 0.452 55 D N 0.884 121.233 120.400 -0.084 0.000 2.402 55 D HA 0.313 4.953 4.640 0.000 0.000 0.235 55 D C -0.452 175.824 176.300 -0.040 0.000 1.226 55 D CA 0.262 54.236 54.000 -0.044 0.000 0.918 55 D CB -0.211 40.575 40.800 -0.024 0.000 1.043 55 D HN 0.188 nan 8.370 nan 0.000 0.506 56 L N 1.695 122.896 121.223 -0.037 0.000 2.332 56 L HA 0.448 4.788 4.340 0.000 0.000 0.269 56 L C 0.982 177.841 176.870 -0.018 0.000 1.016 56 L CA -1.071 53.751 54.840 -0.031 0.000 0.809 56 L CB 1.628 43.665 42.059 -0.036 0.000 1.280 56 L HN 0.322 nan 8.230 nan 0.000 0.447 57 S N 0.564 116.254 115.700 -0.016 0.000 2.624 57 S HA 0.491 4.961 4.470 0.000 0.000 0.263 57 S C 0.719 175.314 174.600 -0.008 0.000 1.287 57 S CA -0.118 58.076 58.200 -0.010 0.000 0.990 57 S CB 1.256 64.450 63.200 -0.010 0.000 0.950 57 S HN 1.238 nan 8.310 nan 0.000 0.561 58 A N 0.037 122.855 122.820 -0.004 0.000 2.822 58 A HA 0.117 4.437 4.320 0.000 0.000 0.287 58 A C 1.600 179.184 177.584 -0.000 0.000 1.479 58 A CA 1.042 53.077 52.037 -0.002 0.000 0.779 58 A CB -2.293 16.705 19.000 -0.003 0.000 1.022 58 A HN 2.894 nan 8.150 nan 0.000 0.532 59 G N -2.632 106.169 108.800 0.001 0.000 2.155 59 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 59 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 59 G C 0.028 174.931 174.900 0.005 0.000 0.983 59 G CA 0.876 45.979 45.100 0.005 0.000 0.676 59 G HN 1.280 nan 8.290 nan 0.000 0.528 60 Q N -0.154 119.645 119.800 -0.001 0.000 2.306 60 Q HA 0.501 4.841 4.340 0.000 0.000 0.241 60 Q C 0.040 176.035 176.000 -0.008 0.000 0.948 60 Q CA -0.131 55.670 55.803 -0.003 0.000 0.886 60 Q CB 1.344 30.076 28.738 -0.011 0.000 1.227 60 Q HN 0.498 nan 8.270 nan 0.000 0.457 61 N N -1.293 117.404 118.700 -0.005 0.000 2.371 61 N HA 0.331 5.071 4.740 0.000 0.000 0.291 61 N C 0.642 176.127 175.510 -0.042 0.000 1.053 61 N CA -0.132 52.911 53.050 -0.013 0.000 0.870 61 N CB 1.260 39.771 38.487 0.039 0.000 1.503 61 N HN 0.529 nan 8.380 nan 0.000 0.485 62 G N 1.238 109.956 108.800 -0.137 0.000 2.422 62 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 62 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 62 G C 0.585 175.385 174.900 -0.167 0.000 1.146 62 G CA 1.006 45.990 45.100 -0.193 0.000 0.769 62 G HN 0.621 nan 8.290 nan 0.000 0.547 63 Y N 0.668 120.918 120.300 -0.083 0.000 2.224 63 Y HA 0.027 4.577 4.550 -0.000 0.000 0.289 63 Y C 2.775 178.701 175.900 0.045 0.000 1.146 63 Y CA 0.561 58.577 58.100 -0.140 0.000 1.182 63 Y CB -0.528 37.835 38.460 -0.161 0.000 0.983 63 Y HN 0.089 nan 8.280 nan 0.000 0.524 64 L N -0.905 120.429 121.223 0.184 0.000 2.056 64 L HA -0.192 4.148 4.340 0.000 0.000 0.207 64 L C 2.209 179.132 176.870 0.089 0.000 1.078 64 L CA 1.223 56.143 54.840 0.133 0.000 0.749 64 L CB -0.627 41.486 42.059 0.091 0.000 0.901 64 L HN 0.192 nan 8.230 nan 0.000 0.433 65 I N -0.758 119.842 120.570 0.049 0.000 2.226 65 I HA -0.354 3.816 4.170 0.000 0.000 0.245 65 I C 2.858 178.994 176.117 0.032 0.000 1.100 65 I CA 1.077 62.390 61.300 0.022 0.000 1.374 65 I CB -0.396 37.597 38.000 -0.011 0.000 1.057 65 I HN 0.424 nan 8.210 nan 0.000 0.413 66 C N 1.347 120.678 119.300 0.051 0.000 2.413 66 C HA -0.134 4.326 4.460 0.000 0.000 0.276 66 C C 3.022 178.078 174.990 0.110 0.000 1.248 66 C CA 1.265 60.330 59.018 0.079 0.000 1.742 66 C CB -1.654 26.169 27.740 0.139 0.000 2.017 66 C HN 0.655 nan 8.230 nan 0.000 0.481 67 G N 0.306 109.200 108.800 0.157 0.000 2.476 67 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 67 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 67 G C 1.781 176.713 174.900 0.053 0.000 1.164 67 G CA 1.013 46.182 45.100 0.115 0.000 0.768 67 G HN 0.690 nan 8.290 nan 0.000 0.560 68 K N -0.071 120.355 120.400 0.044 0.000 2.057 68 K HA 0.072 4.392 4.320 0.000 0.000 0.207 68 K C 2.568 179.172 176.600 0.007 0.000 1.049 68 K CA 0.745 57.044 56.287 0.021 0.000 0.931 68 K CB -0.311 32.200 32.500 0.017 0.000 0.714 68 K HN 0.288 nan 8.250 nan 0.000 0.440 69 L N 1.070 122.295 121.223 0.004 0.000 2.056 69 L HA -0.165 4.175 4.340 0.000 0.000 0.207 69 L C 2.144 179.001 176.870 -0.021 0.000 1.078 69 L CA 1.106 55.939 54.840 -0.012 0.000 0.749 69 L CB -0.237 41.810 42.059 -0.019 0.000 0.901 69 L HN 0.044 nan 8.230 nan 0.000 0.433 70 K N 0.223 120.610 120.400 -0.022 0.000 2.418 70 K HA -0.013 4.307 4.320 0.000 0.000 0.195 70 K C 1.576 178.151 176.600 -0.041 0.000 1.035 70 K CA 0.717 56.975 56.287 -0.048 0.000 1.003 70 K CB 0.121 32.576 32.500 -0.076 0.000 0.793 70 K HN 0.328 nan 8.250 nan 0.000 0.494 71 K N 0.660 121.047 120.400 -0.021 0.000 2.374 71 K HA 0.025 4.345 4.320 0.000 0.000 0.196 71 K C 0.222 176.814 176.600 -0.014 0.000 1.023 71 K CA -0.038 56.239 56.287 -0.016 0.000 1.103 71 K CB 0.498 32.995 32.500 -0.005 0.000 0.848 71 K HN 0.040 nan 8.250 nan 0.000 0.528 72 D N 1.509 121.899 120.400 -0.016 0.000 2.313 72 D HA -0.004 4.636 4.640 0.000 0.000 0.239 72 D C -0.017 176.273 176.300 -0.018 0.000 1.142 72 D CA -0.062 53.930 54.000 -0.014 0.000 0.847 72 D CB 1.252 42.044 40.800 -0.013 0.000 1.082 72 D HN -0.031 nan 8.370 nan 0.000 0.480 73 D N 3.018 123.409 120.400 -0.015 0.000 2.149 73 D HA -0.178 4.462 4.640 0.000 0.000 0.198 73 D C 1.567 177.858 176.300 -0.016 0.000 0.990 73 D CA 1.720 55.711 54.000 -0.015 0.000 0.839 73 D CB -0.070 40.723 40.800 -0.011 0.000 0.948 73 D HN 0.752 nan 8.370 nan 0.000 0.460 74 D N 0.146 120.537 120.400 -0.014 0.000 2.137 74 D HA 0.060 4.700 4.640 0.000 0.000 0.202 74 D C 2.206 178.495 176.300 -0.018 0.000 0.970 74 D CA 0.560 54.551 54.000 -0.014 0.000 0.837 74 D CB -0.537 40.256 40.800 -0.012 0.000 0.981 74 D HN 0.144 nan 8.370 nan 0.000 0.475 75 L N -0.228 120.983 121.223 -0.020 0.000 2.529 75 L HA 0.092 4.432 4.340 0.000 0.000 0.223 75 L C 2.609 179.460 176.870 -0.032 0.000 1.113 75 L CA 0.638 55.464 54.840 -0.024 0.000 0.861 75 L CB 0.106 42.152 42.059 -0.022 0.000 1.012 75 L HN 0.309 nan 8.230 nan 0.000 0.461 76 K N -0.501 119.878 120.400 -0.034 0.000 2.360 76 K HA -0.110 4.210 4.320 0.000 0.000 0.201 76 K C 1.049 177.619 176.600 -0.050 0.000 1.046 76 K CA 1.108 57.367 56.287 -0.046 0.000 0.945 76 K CB -0.202 32.270 32.500 -0.047 0.000 0.750 76 K HN 0.293 nan 8.250 nan 0.000 0.464 77 N N 1.177 119.854 118.700 -0.039 0.000 2.463 77 N HA 0.002 4.742 4.740 0.000 0.000 0.181 77 N C -0.159 175.327 175.510 -0.039 0.000 1.078 77 N CA 0.282 53.311 53.050 -0.036 0.000 0.902 77 N CB 0.296 38.767 38.487 -0.027 0.000 0.970 77 N HN -0.009 nan 8.380 nan 0.000 0.451 78 V N 4.044 123.933 119.914 -0.042 0.000 2.439 78 V HA 0.122 4.242 4.120 0.000 0.000 0.271 78 V C -2.041 174.017 176.094 -0.061 0.000 1.040 78 V CA -1.287 60.985 62.300 -0.047 0.000 1.002 78 V CB 0.597 32.393 31.823 -0.045 0.000 1.000 78 V HN -0.032 nan 8.190 nan 0.000 0.477 79 P HA 0.146 nan 4.420 nan 0.000 0.264 79 P C -0.687 176.552 177.300 -0.101 0.000 1.193 79 P CA 0.237 63.288 63.100 -0.081 0.000 0.763 79 P CB 0.267 31.918 31.700 -0.082 0.000 0.810 80 I N 3.818 124.317 120.570 -0.119 0.000 2.406 80 I HA 0.254 4.424 4.170 0.000 0.000 0.290 80 I C -0.192 175.802 176.117 -0.204 0.000 0.999 80 I CA -0.878 60.333 61.300 -0.147 0.000 1.124 80 I CB 1.733 39.651 38.000 -0.136 0.000 1.289 80 I HN 0.000 nan 8.210 nan 0.000 0.441 81 V N 6.390 126.179 119.914 -0.208 0.000 2.347 81 V HA 0.384 4.504 4.120 0.000 0.000 0.280 81 V C 0.429 176.360 176.094 -0.271 0.000 1.021 81 V CA -0.615 61.535 62.300 -0.250 0.000 0.847 81 V CB 1.851 33.563 31.823 -0.186 0.000 0.990 81 V HN 0.395 nan 8.190 nan 0.000 0.444 82 I N 6.487 126.813 120.570 -0.407 0.000 2.441 82 I HA 0.378 4.548 4.170 0.000 0.000 0.287 82 I C 0.162 176.159 176.117 -0.200 0.000 1.049 82 I CA 0.175 61.272 61.300 -0.339 0.000 1.381 82 I CB 1.285 39.019 38.000 -0.444 0.000 1.409 82 I HN 0.613 nan 8.210 nan 0.000 0.523 83 I N 2.929 123.451 120.570 -0.081 0.000 2.530 83 I HA 0.993 5.163 4.170 0.000 0.000 0.297 83 I C 0.111 176.295 176.117 0.111 0.000 1.011 83 I CA -0.327 61.002 61.300 0.050 0.000 1.107 83 I CB 2.138 40.144 38.000 0.010 0.000 1.285 83 I HN 0.645 nan 8.210 nan 0.000 0.436 84 G N 3.789 112.733 108.800 0.240 0.000 2.351 84 G HA2 -0.003 3.957 3.960 0.000 0.000 0.279 84 G HA3 -0.003 3.957 3.960 0.000 0.000 0.279 84 G C -1.620 173.325 174.900 0.076 0.000 1.297 84 G CA -0.966 44.216 45.100 0.137 0.000 0.886 84 G HN 0.860 nan 8.290 nan 0.000 0.493 85 N N 1.902 120.581 118.700 -0.035 0.000 2.414 85 N HA 0.200 4.940 4.740 0.000 0.000 0.268 85 N C -0.636 174.562 175.510 -0.521 0.000 1.286 85 N CA -1.097 51.855 53.050 -0.165 0.000 0.896 85 N CB 1.373 39.807 38.487 -0.089 0.000 1.093 85 N HN 0.186 nan 8.380 nan 0.000 0.480 86 P HA -0.046 nan 4.420 nan 0.000 0.230 86 P C 0.282 177.103 177.300 -0.799 0.000 1.158 86 P CA 0.524 62.803 63.100 -1.369 0.000 0.769 86 P CB 0.455 31.805 31.700 -0.582 0.000 0.807 87 D N 0.892 121.051 120.400 -0.401 0.000 2.149 87 D HA -0.137 4.503 4.640 0.000 0.000 0.194 87 D C 2.116 178.328 176.300 -0.146 0.000 1.001 87 D CA 1.859 55.738 54.000 -0.202 0.000 0.849 87 D CB -0.993 39.737 40.800 -0.116 0.000 0.939 87 D HN 0.262 nan 8.370 nan 0.000 0.449 88 G N -1.324 107.410 108.800 -0.110 0.000 3.042 88 G HA2 -0.043 3.917 3.960 0.000 0.000 0.212 88 G HA3 -0.043 3.917 3.960 0.000 0.000 0.212 88 G C 0.985 175.942 174.900 0.095 0.000 1.166 88 G CA -0.294 44.808 45.100 0.003 0.000 0.767 88 G HN 0.067 nan 8.290 nan 0.000 0.546 89 F N 2.201 122.120 119.950 -0.052 0.000 2.102 89 F HA 0.020 4.547 4.527 0.000 0.000 0.298 89 F C 2.894 178.479 175.800 -0.358 0.000 1.105 89 F CA 0.321 58.164 58.000 -0.263 0.000 1.239 89 F CB -1.130 37.727 39.000 -0.239 0.000 0.991 89 F HN 0.256 nan 8.300 nan 0.000 0.474 90 A N -0.205 122.607 122.820 -0.013 0.000 1.908 90 A HA -0.262 4.058 4.320 0.000 0.000 0.218 90 A C 2.186 179.717 177.584 -0.088 0.000 1.181 90 A CA 1.911 53.907 52.037 -0.070 0.000 0.627 90 A CB -0.963 18.013 19.000 -0.041 0.000 0.818 90 A HN 0.480 nan 8.150 nan 0.000 0.445 91 Q N -1.771 117.987 119.800 -0.071 0.000 2.084 91 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 91 Q C 2.206 178.159 176.000 -0.078 0.000 0.978 91 Q CA 1.447 57.206 55.803 -0.074 0.000 0.844 91 Q CB -0.303 28.390 28.738 -0.075 0.000 0.898 91 Q HN 0.870 nan 8.270 nan 0.000 0.426 92 H N 0.753 119.705 119.070 -0.196 0.000 2.428 92 H HA 0.020 4.576 4.556 -0.000 0.000 0.296 92 H C 1.899 177.225 175.328 -0.002 0.000 1.062 92 H CA 0.966 56.934 56.048 -0.133 0.000 1.350 92 H CB 0.369 30.038 29.762 -0.155 0.000 1.403 92 H HN 0.135 nan 8.280 nan 0.000 0.533 93 R N 0.612 121.047 120.500 -0.107 0.000 2.127 93 R HA -0.117 4.223 4.340 0.000 0.000 0.238 93 R C 2.306 178.504 176.300 -0.170 0.000 1.134 93 R CA 1.312 57.328 56.100 -0.141 0.000 0.975 93 R CB 0.038 30.202 30.300 -0.226 0.000 0.865 93 R HN 0.332 nan 8.270 nan 0.000 0.447 94 K N 0.361 120.686 120.400 -0.125 0.000 2.217 94 K HA 0.012 4.332 4.320 0.000 0.000 0.202 94 K C 0.682 177.246 176.600 -0.061 0.000 1.051 94 K CA 0.404 56.635 56.287 -0.093 0.000 0.952 94 K CB -0.023 32.432 32.500 -0.075 0.000 0.736 94 K HN 0.115 nan 8.250 nan 0.000 0.453 95 L N 1.037 122.203 121.223 -0.094 0.000 2.467 95 L HA -0.023 4.317 4.340 0.000 0.000 0.270 95 L C 1.970 178.856 176.870 0.027 0.000 1.205 95 L CA -0.020 54.766 54.840 -0.089 0.000 0.828 95 L CB 0.293 42.207 42.059 -0.241 0.000 1.101 95 L HN 0.134 nan 8.230 nan 0.000 0.479 96 K N 2.090 122.498 120.400 0.014 0.000 2.147 96 K HA 0.021 4.341 4.320 0.000 0.000 0.205 96 K C 1.399 177.970 176.600 -0.049 0.000 1.049 96 K CA 1.459 57.768 56.287 0.036 0.000 0.936 96 K CB -0.716 31.785 32.500 0.001 0.000 0.722 96 K HN 0.811 nan 8.250 nan 0.000 0.446 97 A N 2.532 125.303 122.820 -0.082 0.000 2.734 97 A HA 0.398 4.718 4.320 0.000 0.000 0.279 97 A C 0.356 177.871 177.584 -0.114 0.000 1.386 97 A CA -0.124 51.848 52.037 -0.109 0.000 0.987 97 A CB -1.330 17.651 19.000 -0.030 0.000 1.041 97 A HN 0.844 nan 8.150 nan 0.000 0.569 98 H N -1.912 117.112 119.070 -0.077 0.000 2.690 98 H HA 0.643 5.199 4.556 -0.000 0.000 0.365 98 H C 0.504 175.918 175.328 0.143 0.000 1.142 98 H CA -0.279 55.787 56.048 0.031 0.000 1.417 98 H CB 0.584 30.389 29.762 0.072 0.000 1.446 98 H HN 0.243 nan 8.280 nan 0.000 0.599 99 A N 2.140 125.150 122.820 0.317 0.000 2.327 99 A HA 0.086 4.406 4.320 0.000 0.000 0.255 99 A C 0.580 178.177 177.584 0.020 0.000 1.099 99 A CA 0.018 52.023 52.037 -0.055 0.000 0.801 99 A CB -0.037 18.681 19.000 -0.470 0.000 1.062 99 A HN 0.953 nan 8.150 nan 0.000 0.496 100 D N -0.489 119.856 120.400 -0.091 0.000 2.162 100 D HA 0.086 4.726 4.640 0.000 0.000 0.203 100 D C 0.334 176.611 176.300 -0.039 0.000 0.967 100 D CA 1.385 55.376 54.000 -0.015 0.000 0.840 100 D CB 0.236 41.004 40.800 -0.054 0.000 0.972 100 D HN 0.639 nan 8.370 nan 0.000 0.482 101 E N -1.378 118.696 120.200 -0.210 0.000 2.413 101 E HA 0.352 4.702 4.350 0.000 0.000 0.277 101 E C -1.464 174.843 176.600 -0.488 0.000 0.958 101 E CA -0.763 55.529 56.400 -0.179 0.000 0.779 101 E CB 2.051 31.686 29.700 -0.108 0.000 1.278 101 E HN -0.019 nan 8.360 nan 0.000 0.456 102 Y N -0.051 120.083 120.300 -0.276 0.000 2.338 102 Y HA 0.424 4.974 4.550 -0.000 0.000 0.333 102 Y C -0.552 175.121 175.900 -0.379 0.000 0.968 102 Y CA -0.902 56.827 58.100 -0.618 0.000 1.123 102 Y CB 1.850 39.557 38.460 -1.255 0.000 1.165 102 Y HN 0.121 nan 8.280 nan 0.000 0.452 103 V N 3.303 123.155 119.914 -0.103 0.000 2.409 103 V HA 0.681 4.801 4.120 0.000 0.000 0.291 103 V C 0.068 176.360 176.094 0.330 0.000 1.020 103 V CA -1.061 61.307 62.300 0.113 0.000 0.848 103 V CB 1.410 33.258 31.823 0.041 0.000 0.990 103 V HN 0.903 nan 8.190 nan 0.000 0.430 104 A N 5.118 128.185 122.820 0.411 0.000 2.440 104 A HA 0.413 4.733 4.320 0.000 0.000 0.251 104 A C 0.325 178.009 177.584 0.167 0.000 1.089 104 A CA -0.189 52.048 52.037 0.334 0.000 0.779 104 A CB 0.093 19.205 19.000 0.187 0.000 1.022 104 A HN 0.815 nan 8.150 nan 0.000 0.492 105 K N 2.231 122.702 120.400 0.119 0.000 2.298 105 K HA 0.326 4.646 4.320 0.000 0.000 0.280 105 K C -2.412 174.207 176.600 0.031 0.000 1.032 105 K CA -1.215 55.108 56.287 0.059 0.000 0.958 105 K CB 0.282 32.806 32.500 0.039 0.000 0.978 105 K HN 0.457 nan 8.250 nan 0.000 0.472 106 P HA 0.035 nan 4.420 nan 0.000 0.271 106 P C -0.807 176.516 177.300 0.039 0.000 1.233 106 P CA -0.352 62.765 63.100 0.028 0.000 0.764 106 P CB 0.521 32.232 31.700 0.019 0.000 0.825 107 V N 3.973 123.910 119.914 0.039 0.000 2.508 107 V HA 0.038 4.158 4.120 0.000 0.000 0.281 107 V C 0.746 176.859 176.094 0.031 0.000 1.041 107 V CA -0.018 62.306 62.300 0.040 0.000 1.016 107 V CB 0.666 32.507 31.823 0.031 0.000 0.984 107 V HN 0.561 nan 8.190 nan 0.000 0.478 108 D N 3.994 124.415 120.400 0.035 0.000 2.316 108 D HA 0.327 4.967 4.640 0.000 0.000 0.245 108 D C 0.899 177.218 176.300 0.032 0.000 1.171 108 D CA 0.220 54.239 54.000 0.032 0.000 0.856 108 D CB 1.985 42.806 40.800 0.035 0.000 1.090 108 D HN 0.570 nan 8.370 nan 0.000 0.476 109 A N 3.747 126.584 122.820 0.029 0.000 1.908 109 A HA -0.214 4.106 4.320 0.000 0.000 0.218 109 A C 1.982 179.593 177.584 0.044 0.000 1.181 109 A CA 2.500 54.555 52.037 0.030 0.000 0.627 109 A CB -0.973 18.044 19.000 0.029 0.000 0.818 109 A HN 0.712 nan 8.150 nan 0.000 0.445 110 D N -1.368 119.061 120.400 0.048 0.000 2.144 110 D HA -0.200 4.440 4.640 0.000 0.000 0.199 110 D C 2.108 178.451 176.300 0.072 0.000 0.984 110 D CA 1.466 55.503 54.000 0.061 0.000 0.834 110 D CB -0.499 40.329 40.800 0.048 0.000 0.955 110 D HN 0.502 nan 8.370 nan 0.000 0.465 111 Q N -0.750 119.085 119.800 0.058 0.000 2.079 111 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 111 Q C 2.339 178.374 176.000 0.058 0.000 0.974 111 Q CA 1.126 56.965 55.803 0.061 0.000 0.840 111 Q CB -0.291 28.477 28.738 0.050 0.000 0.898 111 Q HN 0.551 nan 8.270 nan 0.000 0.430 112 L N 0.317 121.563 121.223 0.039 0.000 2.083 112 L HA -0.147 4.193 4.340 0.000 0.000 0.209 112 L C 2.321 179.197 176.870 0.010 0.000 1.083 112 L CA 1.277 56.122 54.840 0.009 0.000 0.752 112 L CB -0.646 41.407 42.059 -0.011 0.000 0.899 112 L HN -0.014 nan 8.230 nan 0.000 0.433 113 V N -0.171 119.784 119.914 0.068 0.000 2.332 113 V HA -0.267 3.853 4.120 0.000 0.000 0.248 113 V C 2.614 178.858 176.094 0.249 0.000 1.055 113 V CA 1.917 64.311 62.300 0.157 0.000 1.038 113 V CB -0.692 31.270 31.823 0.230 0.000 0.651 113 V HN 0.480 nan 8.190 nan 0.000 0.450 114 E N -0.162 120.181 120.200 0.237 0.000 2.107 114 E HA -0.124 4.226 4.350 0.000 0.000 0.191 114 E C 2.421 179.099 176.600 0.130 0.000 0.982 114 E CA 0.679 57.264 56.400 0.308 0.000 0.809 114 E CB -0.314 29.520 29.700 0.224 0.000 0.756 114 E HN 0.478 nan 8.360 nan 0.000 0.459 115 R N 0.630 121.158 120.500 0.046 0.000 2.092 115 R HA 0.039 4.379 4.340 0.000 0.000 0.231 115 R C 2.205 178.446 176.300 -0.099 0.000 1.119 115 R CA 1.035 57.124 56.100 -0.019 0.000 0.970 115 R CB -0.704 29.583 30.300 -0.021 0.000 0.864 115 R HN 0.138 nan 8.270 nan 0.000 0.440 116 A N 0.787 123.520 122.820 -0.146 0.000 1.877 116 A HA -0.073 4.247 4.320 0.000 0.000 0.216 116 A C 2.438 179.837 177.584 -0.308 0.000 1.186 116 A CA 1.850 53.725 52.037 -0.270 0.000 0.620 116 A CB -1.094 17.638 19.000 -0.446 0.000 0.822 116 A HN 0.411 nan 8.150 nan 0.000 0.443 117 G N -0.632 107.899 108.800 -0.448 0.000 2.422 117 G HA2 0.024 3.984 3.960 0.000 0.000 0.218 117 G HA3 0.024 3.984 3.960 0.000 0.000 0.218 117 G C 1.687 176.249 174.900 -0.562 0.000 1.146 117 G CA 1.351 45.811 45.100 -1.066 0.000 0.769 117 G HN 0.812 nan 8.290 nan 0.000 0.547 118 A N 0.250 122.913 122.820 -0.262 0.000 1.972 118 A HA 0.153 4.473 4.320 0.000 0.000 0.219 118 A C 2.386 179.913 177.584 -0.095 0.000 1.169 118 A CA 1.134 53.112 52.037 -0.099 0.000 0.635 118 A CB -0.246 18.738 19.000 -0.025 0.000 0.810 118 A HN 0.377 nan 8.150 nan 0.000 0.446 119 L N -1.077 120.072 121.223 -0.123 0.000 2.127 119 L HA 0.103 4.443 4.340 0.000 0.000 0.203 119 L C 2.014 178.831 176.870 -0.089 0.000 1.080 119 L CA 1.360 56.143 54.840 -0.096 0.000 0.768 119 L CB -0.143 41.850 42.059 -0.109 0.000 0.924 119 L HN 0.633 nan 8.230 nan 0.000 0.444 120 I N -3.702 116.802 120.570 -0.110 0.000 4.225 120 I HA 0.538 4.708 4.170 0.000 0.000 0.327 120 I C 0.607 176.702 176.117 -0.037 0.000 1.422 120 I CA -0.283 60.984 61.300 -0.056 0.000 1.150 120 I CB 0.359 38.339 38.000 -0.033 0.000 1.192 120 I HN 0.114 nan 8.210 nan 0.000 0.440 121 G N 1.703 110.429 108.800 -0.123 0.000 2.814 121 G HA2 -0.210 3.750 3.960 0.000 0.000 0.677 121 G HA3 -0.210 3.750 3.960 0.000 0.000 0.677 121 G C -0.853 173.944 174.900 -0.172 0.000 1.429 121 G CA -0.581 44.443 45.100 -0.126 0.000 0.868 121 G HN 0.229 nan 8.290 nan 0.000 0.553 122 F N 0.933 120.912 119.950 0.048 0.000 2.399 122 F HA 0.579 5.106 4.527 -0.000 0.000 0.328 122 F C -1.330 174.345 175.800 -0.209 0.000 1.084 122 F CA -1.786 56.164 58.000 -0.084 0.000 1.053 122 F CB 1.328 40.293 39.000 -0.059 0.000 1.209 122 F HN 0.302 nan 8.300 nan 0.000 0.502 123 P HA 0.318 nan 4.420 nan 0.000 0.266 123 P C -0.481 176.768 177.300 -0.085 0.000 1.195 123 P CA 0.282 63.252 63.100 -0.216 0.000 0.768 123 P CB 0.426 31.908 31.700 -0.364 0.000 0.838 124 E N 0.000 120.166 120.200 -0.056 0.000 2.725 124 E HA 0.000 4.350 4.350 0.000 0.000 0.291 124 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 124 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440