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 3izs_1_c DATA FIRST_RESID 3 DATA SEQUENCE GVKAYELRTK SKEQLASQLV DLKKELAELK VQKLSRPSLP KIKTVRKSIA DATA SEQUENCE CVLTVINEQQ REAVRQLYKG KKYQPKDLRA KKTRALRRAL TKFEASQVTE DATA SEQUENCE KQRKKQIAFP QRKYAIKA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.904 174.900 0.007 0.000 0.946 3 G CA 0.000 45.105 45.100 0.008 0.000 0.502 4 V N 1.252 121.171 119.914 0.009 0.000 2.495 4 V HA 0.795 4.915 4.120 -0.000 0.000 0.298 4 V C -0.628 175.476 176.094 0.018 0.000 1.031 4 V CA -0.507 61.798 62.300 0.008 0.000 0.871 4 V CB 1.303 33.129 31.823 0.005 0.000 0.988 4 V HN 0.978 nan 8.190 nan 0.000 0.432 5 K N 5.150 125.566 120.400 0.028 0.000 2.328 5 K HA 0.824 5.144 4.320 -0.000 0.000 0.246 5 K C 0.573 177.204 176.600 0.052 0.000 0.955 5 K CA -0.208 56.108 56.287 0.048 0.000 0.817 5 K CB 2.251 34.798 32.500 0.079 0.000 1.208 5 K HN 0.545 nan 8.250 nan 0.000 0.432 6 A N 1.093 123.954 122.820 0.069 0.000 1.930 6 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 6 A C 1.848 179.483 177.584 0.084 0.000 1.175 6 A CA 1.196 53.271 52.037 0.063 0.000 0.627 6 A CB -0.944 18.089 19.000 0.056 0.000 0.815 6 A HN 0.830 nan 8.150 nan 0.000 0.443 7 Y N 0.670 120.968 120.300 -0.002 0.000 2.165 7 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 7 Y C 2.235 178.134 175.900 -0.003 0.000 1.155 7 Y CA 2.037 60.136 58.100 -0.003 0.000 1.164 7 Y CB -0.494 37.964 38.460 -0.002 0.000 0.978 7 Y HN 0.534 nan 8.280 nan 0.000 0.513 8 E N -0.251 119.875 120.200 -0.124 0.000 2.110 8 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 8 E C 2.167 178.673 176.600 -0.157 0.000 0.988 8 E CA 1.394 57.680 56.400 -0.191 0.000 0.804 8 E CB -0.273 29.380 29.700 -0.078 0.000 0.745 8 E HN 0.560 nan 8.360 nan 0.000 0.458 9 L N 0.218 121.389 121.223 -0.087 0.000 2.083 9 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 9 L C 2.861 179.686 176.870 -0.075 0.000 1.083 9 L CA 1.171 55.973 54.840 -0.063 0.000 0.752 9 L CB -0.472 41.571 42.059 -0.028 0.000 0.899 9 L HN 0.117 nan 8.230 nan 0.000 0.433 10 R N 0.294 120.743 120.500 -0.084 0.000 2.081 10 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 10 R C 2.449 178.682 176.300 -0.111 0.000 1.131 10 R CA 2.033 58.088 56.100 -0.074 0.000 0.960 10 R CB -0.279 29.998 30.300 -0.038 0.000 0.856 10 R HN 0.517 nan 8.270 nan 0.000 0.436 11 T N -1.086 113.341 114.554 -0.213 0.000 2.833 11 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 11 T C 0.925 175.549 174.700 -0.128 0.000 1.054 11 T CA 0.714 62.689 62.100 -0.208 0.000 1.135 11 T CB -0.040 68.629 68.868 -0.331 0.000 0.869 11 T HN 0.132 nan 8.240 nan 0.000 0.466 12 K N 1.546 121.879 120.400 -0.111 0.000 2.276 12 K HA 0.363 4.683 4.320 -0.000 0.000 0.259 12 K C 0.250 176.817 176.600 -0.056 0.000 1.001 12 K CA -0.352 55.891 56.287 -0.073 0.000 0.927 12 K CB 0.583 33.045 32.500 -0.062 0.000 0.969 12 K HN 0.164 nan 8.250 nan 0.000 0.490 13 S N 1.210 116.884 115.700 -0.044 0.000 2.655 13 S HA 0.019 4.489 4.470 -0.000 0.000 0.265 13 S C 1.271 175.853 174.600 -0.030 0.000 1.240 13 S CA -0.731 57.448 58.200 -0.035 0.000 0.986 13 S CB 0.982 64.164 63.200 -0.030 0.000 0.985 13 S HN 0.639 nan 8.310 nan 0.000 0.562 14 K N 1.633 122.017 120.400 -0.027 0.000 2.097 14 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 14 K C 1.108 177.695 176.600 -0.021 0.000 1.049 14 K CA 1.616 57.889 56.287 -0.024 0.000 0.933 14 K CB -0.552 31.933 32.500 -0.024 0.000 0.717 14 K HN 0.663 nan 8.250 nan 0.000 0.442 15 E N 0.967 121.154 120.200 -0.021 0.000 2.077 15 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 15 E C 2.361 178.950 176.600 -0.019 0.000 0.989 15 E CA 1.004 57.393 56.400 -0.018 0.000 0.800 15 E CB -0.005 29.684 29.700 -0.018 0.000 0.746 15 E HN 0.369 nan 8.360 nan 0.000 0.452 16 Q N 0.465 120.252 119.800 -0.022 0.000 2.079 16 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 16 Q C 2.610 178.596 176.000 -0.023 0.000 0.974 16 Q CA 1.061 56.849 55.803 -0.024 0.000 0.840 16 Q CB -0.279 28.441 28.738 -0.030 0.000 0.898 16 Q HN 0.337 nan 8.270 nan 0.000 0.430 17 L N -1.301 119.908 121.223 -0.024 0.000 2.093 17 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 17 L C 2.284 179.144 176.870 -0.017 0.000 1.085 17 L CA 2.036 56.863 54.840 -0.022 0.000 0.755 17 L CB -1.164 40.881 42.059 -0.024 0.000 0.904 17 L HN -0.029 nan 8.230 nan 0.000 0.435 18 A N -0.325 122.486 122.820 -0.016 0.000 1.933 18 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 18 A C 2.571 180.148 177.584 -0.012 0.000 1.175 18 A CA 1.941 53.970 52.037 -0.013 0.000 0.628 18 A CB -1.106 17.886 19.000 -0.013 0.000 0.814 18 A HN 0.558 nan 8.150 nan 0.000 0.444 19 S N -1.169 114.523 115.700 -0.013 0.000 2.383 19 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 19 S C 2.178 176.771 174.600 -0.011 0.000 1.026 19 S CA 1.400 59.593 58.200 -0.012 0.000 0.981 19 S CB -0.354 62.838 63.200 -0.013 0.000 0.818 19 S HN 0.590 nan 8.310 nan 0.000 0.472 20 Q N 0.438 120.231 119.800 -0.013 0.000 2.050 20 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 20 Q C 2.249 178.244 176.000 -0.009 0.000 0.980 20 Q CA 1.133 56.929 55.803 -0.012 0.000 0.840 20 Q CB -0.749 27.981 28.738 -0.014 0.000 0.898 20 Q HN 0.533 nan 8.270 nan 0.000 0.424 21 L N 0.368 121.585 121.223 -0.009 0.000 2.083 21 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 21 L C 2.215 179.082 176.870 -0.006 0.000 1.083 21 L CA 1.296 56.132 54.840 -0.007 0.000 0.752 21 L CB -0.601 41.454 42.059 -0.007 0.000 0.899 21 L HN -0.069 nan 8.230 nan 0.000 0.433 22 V N -0.129 119.781 119.914 -0.006 0.000 2.295 22 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 22 V C 2.161 178.252 176.094 -0.005 0.000 1.049 22 V CA 2.211 64.508 62.300 -0.006 0.000 1.024 22 V CB -0.753 31.066 31.823 -0.006 0.000 0.648 22 V HN 0.479 nan 8.190 nan 0.000 0.447 23 D N -0.268 120.128 120.400 -0.006 0.000 2.117 23 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 23 D C 2.141 178.438 176.300 -0.004 0.000 0.982 23 D CA 1.003 55.000 54.000 -0.005 0.000 0.828 23 D CB -0.142 40.655 40.800 -0.006 0.000 0.967 23 D HN 0.300 nan 8.370 nan 0.000 0.464 24 L N 0.752 121.972 121.223 -0.004 0.000 2.046 24 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 24 L C 2.360 179.229 176.870 -0.003 0.000 1.077 24 L CA 1.303 56.141 54.840 -0.003 0.000 0.747 24 L CB -0.448 41.609 42.059 -0.003 0.000 0.896 24 L HN 0.129 nan 8.230 nan 0.000 0.432 25 K N 0.225 120.624 120.400 -0.003 0.000 2.057 25 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 25 K C 1.964 178.563 176.600 -0.002 0.000 1.050 25 K CA 1.250 57.536 56.287 -0.002 0.000 0.935 25 K CB -0.255 32.243 32.500 -0.002 0.000 0.715 25 K HN 0.165 nan 8.250 nan 0.000 0.439 26 K N 1.056 121.455 120.400 -0.002 0.000 2.032 26 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 26 K C 2.332 178.931 176.600 -0.002 0.000 1.048 26 K CA 1.990 58.275 56.287 -0.002 0.000 0.927 26 K CB -0.132 32.367 32.500 -0.003 0.000 0.712 26 K HN 0.381 nan 8.250 nan 0.000 0.441 27 E N 1.102 121.301 120.200 -0.002 0.000 2.106 27 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 27 E C 2.086 178.685 176.600 -0.001 0.000 0.984 27 E CA 0.551 56.950 56.400 -0.001 0.000 0.806 27 E CB 0.029 29.728 29.700 -0.002 0.000 0.750 27 E HN 0.223 nan 8.360 nan 0.000 0.458 28 L N 0.409 121.632 121.223 -0.001 0.000 2.083 28 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 28 L C 2.330 179.200 176.870 -0.000 0.000 1.083 28 L CA 1.694 56.534 54.840 -0.000 0.000 0.752 28 L CB -0.265 41.794 42.059 -0.000 0.000 0.899 28 L HN 0.170 nan 8.230 nan 0.000 0.433 29 A N -0.540 122.280 122.820 -0.001 0.000 1.930 29 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 29 A C 2.119 179.703 177.584 -0.001 0.000 1.175 29 A CA 1.568 53.605 52.037 -0.001 0.000 0.627 29 A CB -0.480 18.520 19.000 -0.001 0.000 0.815 29 A HN 0.537 nan 8.150 nan 0.000 0.443 30 E N 0.401 120.601 120.200 -0.001 0.000 2.110 30 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 30 E C 1.985 178.585 176.600 -0.000 0.000 0.988 30 E CA 1.050 57.450 56.400 -0.001 0.000 0.804 30 E CB -0.524 29.175 29.700 -0.001 0.000 0.745 30 E HN 0.717 nan 8.360 nan 0.000 0.458 31 L N 1.165 122.388 121.223 -0.000 0.000 2.191 31 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 31 L C 2.355 179.225 176.870 0.000 0.000 1.103 31 L CA 0.966 55.806 54.840 0.000 0.000 0.769 31 L CB -0.542 41.517 42.059 0.000 0.000 0.908 31 L HN 0.018 nan 8.230 nan 0.000 0.438 32 K N 0.327 120.727 120.400 0.000 0.000 2.032 32 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 32 K C 2.136 178.736 176.600 0.000 0.000 1.048 32 K CA 1.365 57.652 56.287 0.000 0.000 0.927 32 K CB -0.781 31.719 32.500 0.000 0.000 0.712 32 K HN 0.200 nan 8.250 nan 0.000 0.441 33 V N 1.562 121.476 119.914 -0.000 0.000 2.407 33 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 33 V C 1.901 177.995 176.094 0.000 0.000 1.055 33 V CA 1.385 63.685 62.300 -0.000 0.000 1.049 33 V CB -0.625 31.198 31.823 -0.000 0.000 0.662 33 V HN 0.413 nan 8.190 nan 0.000 0.455 34 Q N 0.364 120.164 119.800 0.000 0.000 3.141 34 Q HA -0.007 4.333 4.340 -0.000 0.000 0.304 34 Q C 1.434 177.434 176.000 0.000 0.000 1.305 34 Q CA 0.256 56.059 55.803 0.000 0.000 0.929 34 Q CB -0.161 28.577 28.738 0.000 0.000 1.701 34 Q HN 0.595 nan 8.270 nan 0.000 0.483 35 K N 0.520 120.920 120.400 0.000 0.000 2.286 35 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 35 K C 1.626 178.226 176.600 0.000 0.000 1.078 35 K CA -0.113 56.174 56.287 0.000 0.000 0.957 35 K CB 0.068 32.568 32.500 0.000 0.000 1.018 35 K HN 0.464 nan 8.250 nan 0.000 0.484 36 L N 1.772 122.995 121.223 0.000 0.000 2.082 36 L HA -0.275 4.065 4.340 -0.000 0.000 0.223 36 L C 1.043 177.913 176.870 0.000 0.000 1.086 36 L CA 1.456 56.297 54.840 0.000 0.000 0.793 36 L CB -0.350 41.709 42.059 0.000 0.000 0.896 36 L HN 0.246 nan 8.230 nan 0.000 0.441 37 S N -1.461 114.240 115.700 0.000 0.000 2.423 37 S HA 0.096 4.566 4.470 -0.000 0.000 0.244 37 S C 0.962 175.562 174.600 0.001 0.000 1.267 37 S CA -0.339 57.861 58.200 0.000 0.000 0.988 37 S CB 0.635 63.836 63.200 0.000 0.000 0.978 37 S HN 0.223 nan 8.310 nan 0.000 0.506 38 R N 0.415 120.915 120.500 0.001 0.000 2.242 38 R HA 0.370 4.710 4.340 -0.000 0.000 0.138 38 R C -1.573 174.727 176.300 0.001 0.000 2.004 38 R CA -0.240 55.860 56.100 0.001 0.000 1.618 38 R CB -1.568 28.733 30.300 0.001 0.000 1.371 38 R HN 0.377 nan 8.270 nan 0.000 0.480 39 P HA -0.421 nan 4.420 nan 0.000 0.272 39 P C 0.386 177.687 177.300 0.001 0.000 0.984 39 P CA 2.067 65.167 63.100 0.001 0.000 1.121 39 P CB -0.508 31.193 31.700 0.001 0.000 0.831 40 S N -3.255 112.445 115.700 0.001 0.000 2.426 40 S HA -0.322 4.148 4.470 -0.000 0.000 0.246 40 S C 1.287 175.888 174.600 0.001 0.000 1.339 40 S CA 1.876 60.076 58.200 0.001 0.000 1.672 40 S CB -1.372 61.829 63.200 0.001 0.000 2.267 40 S HN 0.332 nan 8.310 nan 0.000 0.708 41 L N 2.645 123.869 121.223 0.001 0.000 2.201 41 L HA 0.061 4.401 4.340 -0.000 0.000 0.212 41 L C -0.695 176.176 176.870 0.002 0.000 1.105 41 L CA 2.085 56.925 54.840 0.001 0.000 0.775 41 L CB -0.822 41.238 42.059 0.001 0.000 0.913 41 L HN 0.362 nan 8.230 nan 0.000 0.440 42 P HA -0.172 nan 4.420 nan 0.000 0.221 42 P C 1.164 178.465 177.300 0.002 0.000 1.150 42 P CA 1.347 64.448 63.100 0.002 0.000 0.800 42 P CB 0.086 31.787 31.700 0.002 0.000 0.787 43 K N -0.156 120.245 120.400 0.002 0.000 2.057 43 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 43 K C 2.303 178.904 176.600 0.002 0.000 1.050 43 K CA 1.033 57.321 56.287 0.002 0.000 0.935 43 K CB -0.464 32.036 32.500 0.001 0.000 0.715 43 K HN 0.132 nan 8.250 nan 0.000 0.439 44 I N 1.337 121.908 120.570 0.001 0.000 2.286 44 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 44 I C 2.537 178.655 176.117 0.002 0.000 1.115 44 I CA 1.177 62.478 61.300 0.001 0.000 1.392 44 I CB -0.213 37.788 38.000 0.001 0.000 1.065 44 I HN 0.217 nan 8.210 nan 0.000 0.418 45 K N 0.967 121.369 120.400 0.002 0.000 2.025 45 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 45 K C 2.179 178.781 176.600 0.003 0.000 1.049 45 K CA 2.177 58.465 56.287 0.002 0.000 0.933 45 K CB -0.180 32.321 32.500 0.003 0.000 0.714 45 K HN 0.385 nan 8.250 nan 0.000 0.438 46 T N -1.440 113.116 114.554 0.003 0.000 2.867 46 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 46 T C 2.012 176.714 174.700 0.003 0.000 1.057 46 T CA 1.216 63.318 62.100 0.004 0.000 1.136 46 T CB -0.441 68.429 68.868 0.004 0.000 0.874 46 T HN 0.025 nan 8.240 nan 0.000 0.466 47 V N 2.607 122.522 119.914 0.002 0.000 2.407 47 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 47 V C 3.007 179.102 176.094 0.002 0.000 1.055 47 V CA 2.106 64.407 62.300 0.001 0.000 1.049 47 V CB -0.855 30.968 31.823 0.001 0.000 0.662 47 V HN 0.639 nan 8.190 nan 0.000 0.455 48 R N 0.905 121.406 120.500 0.002 0.000 2.091 48 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 48 R C 2.172 178.474 176.300 0.003 0.000 1.136 48 R CA 1.966 58.067 56.100 0.002 0.000 0.959 48 R CB -0.367 29.934 30.300 0.002 0.000 0.856 48 R HN 0.460 nan 8.270 nan 0.000 0.437 49 K N 0.421 120.823 120.400 0.003 0.000 2.097 49 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 49 K C 2.231 178.834 176.600 0.004 0.000 1.050 49 K CA 1.649 57.938 56.287 0.005 0.000 0.938 49 K CB -0.007 32.496 32.500 0.006 0.000 0.718 49 K HN 0.162 nan 8.250 nan 0.000 0.442 50 S N 1.579 117.281 115.700 0.003 0.000 2.368 50 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 50 S C 2.050 176.650 174.600 0.001 0.000 1.029 50 S CA 0.960 59.162 58.200 0.002 0.000 0.988 50 S CB -0.206 62.995 63.200 0.001 0.000 0.838 50 S HN 0.182 nan 8.310 nan 0.000 0.462 51 I N 1.687 122.258 120.570 0.001 0.000 2.226 51 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 51 I C 2.648 178.766 176.117 0.001 0.000 1.100 51 I CA 1.066 62.366 61.300 -0.000 0.000 1.374 51 I CB -0.400 37.600 38.000 -0.000 0.000 1.057 51 I HN 0.272 nan 8.210 nan 0.000 0.413 52 A N -0.255 122.567 122.820 0.002 0.000 1.902 52 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 52 A C 2.430 180.016 177.584 0.003 0.000 1.181 52 A CA 1.886 53.924 52.037 0.003 0.000 0.623 52 A CB -1.245 17.757 19.000 0.004 0.000 0.818 52 A HN 0.546 nan 8.150 nan 0.000 0.443 53 C N -0.736 118.567 119.300 0.004 0.000 2.429 53 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 53 C C 2.876 177.867 174.990 0.002 0.000 1.262 53 C CA 1.171 60.192 59.018 0.005 0.000 1.733 53 C CB -1.353 26.391 27.740 0.007 0.000 2.010 53 C HN 0.658 nan 8.230 nan 0.000 0.483 54 V N -0.664 119.249 119.914 -0.001 0.000 2.427 54 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 54 V C 2.212 178.303 176.094 -0.005 0.000 1.051 54 V CA 1.787 64.084 62.300 -0.005 0.000 1.048 54 V CB -0.972 30.847 31.823 -0.007 0.000 0.666 54 V HN 0.360 nan 8.190 nan 0.000 0.456 55 L N 1.071 122.293 121.223 -0.003 0.000 2.046 55 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 55 L C 2.820 179.690 176.870 -0.001 0.000 1.077 55 L CA 2.656 57.494 54.840 -0.002 0.000 0.747 55 L CB -1.400 40.658 42.059 -0.000 0.000 0.896 55 L HN 0.401 nan 8.230 nan 0.000 0.432 56 T N -1.551 113.004 114.554 0.001 0.000 2.708 56 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 56 T C 2.000 176.701 174.700 0.002 0.000 1.037 56 T CA 1.551 63.653 62.100 0.003 0.000 1.146 56 T CB -0.463 68.408 68.868 0.006 0.000 0.865 56 T HN 0.141 nan 8.240 nan 0.000 0.435 57 V N 1.296 121.211 119.914 0.000 0.000 2.407 57 V HA -0.063 4.057 4.120 -0.000 0.000 0.248 57 V C 2.172 178.262 176.094 -0.006 0.000 1.055 57 V CA 1.299 63.599 62.300 -0.001 0.000 1.049 57 V CB -0.425 31.396 31.823 -0.003 0.000 0.662 57 V HN 0.515 nan 8.190 nan 0.000 0.455 58 I N 0.115 120.680 120.570 -0.009 0.000 2.252 58 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 58 I C 2.258 178.368 176.117 -0.011 0.000 1.102 58 I CA 1.784 63.076 61.300 -0.012 0.000 1.385 58 I CB -0.273 37.720 38.000 -0.013 0.000 1.064 58 I HN 0.415 nan 8.210 nan 0.000 0.414 59 N N 0.901 119.597 118.700 -0.007 0.000 2.120 59 N HA -0.278 4.462 4.740 -0.000 0.000 0.188 59 N C 1.693 177.199 175.510 -0.006 0.000 1.024 59 N CA 1.608 54.655 53.050 -0.005 0.000 0.852 59 N CB -0.471 38.017 38.487 0.000 0.000 1.003 59 N HN 0.522 nan 8.380 nan 0.000 0.424 60 E N 0.939 121.138 120.200 -0.003 0.000 2.110 60 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 60 E C 1.943 178.538 176.600 -0.008 0.000 0.988 60 E CA 1.007 57.407 56.400 -0.002 0.000 0.804 60 E CB 0.017 29.719 29.700 0.003 0.000 0.745 60 E HN 0.402 nan 8.360 nan 0.000 0.458 61 Q N 0.046 119.838 119.800 -0.013 0.000 2.046 61 Q HA -0.229 4.111 4.340 -0.000 0.000 0.200 61 Q C 2.219 178.200 176.000 -0.032 0.000 0.975 61 Q CA 1.670 57.461 55.803 -0.021 0.000 0.836 61 Q CB 0.043 28.768 28.738 -0.022 0.000 0.896 61 Q HN 0.396 nan 8.270 nan 0.000 0.428 62 Q N -0.203 119.576 119.800 -0.034 0.000 2.124 62 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 62 Q C 2.151 178.116 176.000 -0.059 0.000 0.977 62 Q CA 1.359 57.133 55.803 -0.048 0.000 0.850 62 Q CB 0.009 28.723 28.738 -0.039 0.000 0.901 62 Q HN 0.337 nan 8.270 nan 0.000 0.429 63 R N 0.636 121.116 120.500 -0.034 0.000 2.073 63 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 63 R C 2.228 178.508 176.300 -0.034 0.000 1.134 63 R CA 1.519 57.605 56.100 -0.024 0.000 0.952 63 R CB -0.217 30.085 30.300 0.004 0.000 0.850 63 R HN 0.332 nan 8.270 nan 0.000 0.433 64 E N 0.751 120.933 120.200 -0.030 0.000 2.072 64 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 64 E C 1.954 178.521 176.600 -0.056 0.000 0.985 64 E CA 1.129 57.511 56.400 -0.029 0.000 0.801 64 E CB -0.024 29.665 29.700 -0.019 0.000 0.750 64 E HN 0.375 nan 8.360 nan 0.000 0.452 65 A N 0.519 123.293 122.820 -0.076 0.000 1.898 65 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 65 A C 2.395 179.877 177.584 -0.171 0.000 1.181 65 A CA 1.269 53.245 52.037 -0.102 0.000 0.620 65 A CB -0.605 18.339 19.000 -0.092 0.000 0.819 65 A HN 0.231 nan 8.150 nan 0.000 0.442 66 V N -0.156 119.626 119.914 -0.220 0.000 2.343 66 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 66 V C 2.694 178.563 176.094 -0.375 0.000 1.051 66 V CA 2.390 64.444 62.300 -0.410 0.000 1.036 66 V CB -0.725 30.878 31.823 -0.366 0.000 0.654 66 V HN 0.580 nan 8.190 nan 0.000 0.451 67 R N -0.006 120.400 120.500 -0.155 0.000 2.096 67 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 67 R C 2.299 178.547 176.300 -0.087 0.000 1.127 67 R CA 1.627 57.694 56.100 -0.054 0.000 0.968 67 R CB -0.449 29.865 30.300 0.024 0.000 0.861 67 R HN 0.617 nan 8.270 nan 0.000 0.440 68 Q N -0.647 119.097 119.800 -0.092 0.000 2.046 68 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 68 Q C 1.946 177.888 176.000 -0.096 0.000 0.975 68 Q CA 1.524 57.281 55.803 -0.077 0.000 0.836 68 Q CB -0.213 28.486 28.738 -0.064 0.000 0.896 68 Q HN 0.222 nan 8.270 nan 0.000 0.428 69 L N -0.577 120.559 121.223 -0.146 0.000 2.056 69 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 69 L C 1.803 178.648 176.870 -0.043 0.000 1.078 69 L CA 1.667 56.438 54.840 -0.116 0.000 0.749 69 L CB -0.318 41.625 42.059 -0.195 0.000 0.901 69 L HN 0.209 nan 8.230 nan 0.000 0.433 70 Y N 0.471 120.576 120.300 -0.326 0.000 2.475 70 Y HA -0.076 4.473 4.550 -0.000 0.000 0.289 70 Y C 2.331 177.796 175.900 -0.725 0.000 1.121 70 Y CA 0.809 58.533 58.100 -0.628 0.000 1.257 70 Y CB -0.894 36.934 38.460 -1.053 0.000 1.026 70 Y HN 0.398 nan 8.280 nan 0.000 0.555 71 K N -0.691 119.549 120.400 -0.268 0.000 2.113 71 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 71 K C 2.296 178.878 176.600 -0.031 0.000 1.047 71 K CA 1.635 57.866 56.287 -0.093 0.000 0.928 71 K CB -0.893 31.603 32.500 -0.006 0.000 0.716 71 K HN 0.190 nan 8.250 nan 0.000 0.446 72 G N 1.492 110.267 108.800 -0.043 0.000 2.402 72 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 72 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 72 G C 0.822 175.718 174.900 -0.007 0.000 1.162 72 G CA 0.499 45.591 45.100 -0.014 0.000 0.777 72 G HN 0.110 nan 8.290 nan 0.000 0.539 73 K N -0.557 119.824 120.400 -0.032 0.000 2.531 73 K HA 0.463 4.783 4.320 -0.000 0.000 0.265 73 K C -0.463 176.156 176.600 0.031 0.000 1.045 73 K CA -0.710 55.569 56.287 -0.014 0.000 1.040 73 K CB 0.637 33.123 32.500 -0.024 0.000 1.436 73 K HN 0.035 nan 8.250 nan 0.000 0.571 74 K N 0.193 120.619 120.400 0.043 0.000 2.203 74 K HA 0.351 4.671 4.320 -0.000 0.000 0.251 74 K C -1.062 175.582 176.600 0.074 0.000 0.944 74 K CA -0.335 56.038 56.287 0.143 0.000 0.829 74 K CB 1.041 33.572 32.500 0.051 0.000 1.125 74 K HN 0.537 nan 8.250 nan 0.000 0.430 75 Y N -0.639 119.510 120.300 -0.251 0.000 2.771 75 Y HA 0.220 4.770 4.550 -0.000 0.000 0.278 75 Y C -1.231 174.544 175.900 -0.208 0.000 1.759 75 Y CA -0.789 57.071 58.100 -0.401 0.000 1.069 75 Y CB 0.086 38.120 38.460 -0.711 0.000 3.133 75 Y HN 0.709 nan 8.280 nan 0.000 0.333 76 Q N 1.593 121.320 119.800 -0.122 0.000 2.419 76 Q HA -0.094 4.246 4.340 -0.000 0.000 0.316 76 Q C -2.271 173.643 176.000 -0.144 0.000 1.434 76 Q CA 0.436 56.069 55.803 -0.282 0.000 0.780 76 Q CB -0.661 27.594 28.738 -0.805 0.000 1.083 76 Q HN 0.670 nan 8.270 nan 0.000 0.357 77 P HA -0.056 nan 4.420 nan 0.000 0.220 77 P C 0.837 178.135 177.300 -0.002 0.000 1.154 77 P CA 0.777 63.861 63.100 -0.026 0.000 0.830 77 P CB 0.145 31.843 31.700 -0.002 0.000 0.803 78 K N 0.162 120.587 120.400 0.041 0.000 2.021 78 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 78 K C 1.701 178.332 176.600 0.052 0.000 1.047 78 K CA 1.275 57.599 56.287 0.062 0.000 0.943 78 K CB -0.263 32.303 32.500 0.110 0.000 0.725 78 K HN -0.139 nan 8.250 nan 0.000 0.439 79 D N 1.013 121.451 120.400 0.064 0.000 2.219 79 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 79 D C 1.888 178.176 176.300 -0.020 0.000 0.970 79 D CA 0.595 54.622 54.000 0.045 0.000 0.851 79 D CB 0.035 40.903 40.800 0.113 0.000 0.943 79 D HN 0.121 nan 8.370 nan 0.000 0.488 80 L N 1.403 122.593 121.223 -0.055 0.000 2.042 80 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 80 L C 2.318 179.172 176.870 -0.028 0.000 1.076 80 L CA 1.538 56.341 54.840 -0.061 0.000 0.749 80 L CB -0.300 41.712 42.059 -0.078 0.000 0.893 80 L HN -0.091 nan 8.230 nan 0.000 0.432 81 R N -1.074 119.420 120.500 -0.011 0.000 2.096 81 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 81 R C 2.184 178.485 176.300 0.001 0.000 1.127 81 R CA 1.225 57.324 56.100 -0.002 0.000 0.968 81 R CB -0.665 29.640 30.300 0.009 0.000 0.861 81 R HN 0.435 nan 8.270 nan 0.000 0.440 82 A N 1.645 124.469 122.820 0.006 0.000 1.933 82 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 82 A C 2.108 179.692 177.584 0.001 0.000 1.175 82 A CA 1.422 53.464 52.037 0.008 0.000 0.628 82 A CB -0.329 18.681 19.000 0.017 0.000 0.814 82 A HN 0.229 nan 8.150 nan 0.000 0.444 83 K N -0.136 120.259 120.400 -0.007 0.000 2.002 83 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 83 K C 2.023 178.616 176.600 -0.012 0.000 1.048 83 K CA 1.779 58.057 56.287 -0.015 0.000 0.930 83 K CB -0.162 32.319 32.500 -0.032 0.000 0.714 83 K HN 0.466 nan 8.250 nan 0.000 0.438 84 K N -0.541 119.852 120.400 -0.011 0.000 1.974 84 K HA -0.002 4.318 4.320 -0.000 0.000 0.211 84 K C 0.112 176.712 176.600 0.000 0.000 1.039 84 K CA 1.745 58.029 56.287 -0.004 0.000 0.947 84 K CB 0.027 32.523 32.500 -0.006 0.000 0.735 84 K HN 0.108 nan 8.250 nan 0.000 0.441 85 T N 1.276 115.830 114.554 0.000 0.000 4.271 85 T HA -0.098 4.252 4.350 -0.000 0.000 0.349 85 T C -0.569 174.133 174.700 0.003 0.000 0.755 85 T CA 0.354 62.456 62.100 0.003 0.000 1.990 85 T CB -1.050 67.821 68.868 0.004 0.000 1.860 85 T HN 0.368 nan 8.240 nan 0.000 0.923 86 R N -0.956 119.545 120.500 0.002 0.000 3.699 86 R HA -0.267 4.073 4.340 -0.000 0.000 0.539 86 R C 1.725 178.027 176.300 0.003 0.000 0.241 86 R CA 1.380 57.481 56.100 0.002 0.000 1.674 86 R CB -1.712 28.590 30.300 0.002 0.000 0.975 86 R HN 0.970 nan 8.270 nan 0.000 0.578 87 A N 0.021 122.843 122.820 0.003 0.000 1.930 87 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 87 A C 2.411 179.998 177.584 0.004 0.000 1.175 87 A CA 1.987 54.026 52.037 0.003 0.000 0.627 87 A CB -0.336 18.665 19.000 0.002 0.000 0.815 87 A HN 0.426 nan 8.150 nan 0.000 0.443 88 L N -0.554 120.671 121.223 0.005 0.000 2.017 88 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 88 L C 2.734 179.610 176.870 0.010 0.000 1.073 88 L CA 1.756 56.599 54.840 0.006 0.000 0.745 88 L CB -0.230 41.832 42.059 0.005 0.000 0.894 88 L HN 0.328 nan 8.230 nan 0.000 0.432 89 R N -1.076 119.430 120.500 0.010 0.000 2.115 89 R HA -0.149 4.191 4.340 -0.000 0.000 0.230 89 R C 2.342 178.653 176.300 0.018 0.000 1.111 89 R CA 1.184 57.292 56.100 0.014 0.000 0.976 89 R CB -0.390 29.916 30.300 0.011 0.000 0.870 89 R HN 0.371 nan 8.270 nan 0.000 0.445 90 R N 1.116 121.623 120.500 0.013 0.000 2.096 90 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 90 R C 2.046 178.356 176.300 0.017 0.000 1.127 90 R CA 1.621 57.729 56.100 0.013 0.000 0.968 90 R CB -0.252 30.052 30.300 0.006 0.000 0.861 90 R HN 0.194 nan 8.270 nan 0.000 0.440 91 A N 1.383 124.211 122.820 0.013 0.000 1.933 91 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 91 A C 1.633 179.226 177.584 0.016 0.000 1.175 91 A CA 0.695 52.739 52.037 0.011 0.000 0.628 91 A CB -0.436 18.568 19.000 0.006 0.000 0.814 91 A HN 0.348 nan 8.150 nan 0.000 0.444 92 L N 0.834 122.071 121.223 0.023 0.000 3.566 92 L HA 0.183 4.523 4.340 -0.000 0.000 0.256 92 L C 0.457 177.367 176.870 0.066 0.000 1.404 92 L CA 1.066 55.927 54.840 0.035 0.000 1.080 92 L CB -1.757 40.323 42.059 0.035 0.000 1.522 92 L HN 0.450 nan 8.230 nan 0.000 0.430 93 T N -1.567 113.027 114.554 0.067 0.000 2.659 93 T HA 0.394 4.744 4.350 -0.000 0.000 0.289 93 T C -0.148 174.608 174.700 0.094 0.000 1.480 93 T CA 0.124 62.296 62.100 0.119 0.000 1.039 93 T CB 0.708 69.637 68.868 0.103 0.000 1.886 93 T HN 0.116 nan 8.240 nan 0.000 0.444 94 K N -0.850 119.615 120.400 0.109 0.000 3.565 94 K HA -0.062 4.258 4.320 -0.000 0.000 0.242 94 K C 0.074 176.772 176.600 0.164 0.000 0.996 94 K CA 0.903 57.248 56.287 0.098 0.000 1.040 94 K CB -2.034 30.496 32.500 0.049 0.000 1.319 94 K HN 0.575 nan 8.250 nan 0.000 0.619 95 F N 2.376 122.319 119.950 -0.012 0.000 2.496 95 F HA 0.157 4.684 4.527 -0.000 0.000 0.344 95 F C 1.579 177.374 175.800 -0.009 0.000 1.155 95 F CA 0.114 58.108 58.000 -0.010 0.000 1.302 95 F CB 0.824 39.819 39.000 -0.009 0.000 1.159 95 F HN 0.152 nan 8.300 nan 0.000 0.595 96 E N 2.452 122.470 120.200 -0.304 0.000 2.427 96 E HA 0.080 4.430 4.350 -0.000 0.000 0.196 96 E C 1.322 177.477 176.600 -0.742 0.000 1.028 96 E CA 0.913 57.079 56.400 -0.390 0.000 0.864 96 E CB -0.042 29.524 29.700 -0.223 0.000 0.813 96 E HN 0.658 nan 8.360 nan 0.000 0.514 97 A N 0.613 122.433 122.820 -1.667 0.000 1.920 97 A HA 0.127 4.447 4.320 -0.000 0.000 0.209 97 A C 2.275 179.554 177.584 -0.509 0.000 1.229 97 A CA 0.753 52.235 52.037 -0.925 0.000 0.671 97 A CB -0.386 18.175 19.000 -0.731 0.000 0.886 97 A HN 0.205 nan 8.150 nan 0.000 0.461 98 S N 0.371 115.822 115.700 -0.415 0.000 2.383 98 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 98 S C 2.056 176.631 174.600 -0.041 0.000 1.026 98 S CA 1.374 59.563 58.200 -0.019 0.000 0.981 98 S CB -0.311 63.038 63.200 0.248 0.000 0.818 98 S HN 0.630 nan 8.310 nan 0.000 0.472 99 Q N 0.639 120.387 119.800 -0.085 0.000 2.084 99 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 99 Q C 2.312 178.272 176.000 -0.067 0.000 0.978 99 Q CA 1.400 57.178 55.803 -0.041 0.000 0.844 99 Q CB -0.538 28.184 28.738 -0.028 0.000 0.898 99 Q HN 0.409 nan 8.270 nan 0.000 0.426 100 V N 0.348 120.190 119.914 -0.120 0.000 2.287 100 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 100 V C 2.208 178.262 176.094 -0.066 0.000 1.053 100 V CA 2.222 64.464 62.300 -0.096 0.000 1.027 100 V CB -0.678 31.075 31.823 -0.117 0.000 0.646 100 V HN 0.404 nan 8.190 nan 0.000 0.447 101 T N -1.268 113.249 114.554 -0.062 0.000 3.107 101 T HA 0.025 4.375 4.350 -0.000 0.000 0.249 101 T C 0.943 175.626 174.700 -0.029 0.000 1.096 101 T CA -0.097 61.976 62.100 -0.044 0.000 1.012 101 T CB -0.404 68.437 68.868 -0.045 0.000 0.977 101 T HN 0.547 nan 8.240 nan 0.000 0.527 102 E N 2.308 122.496 120.200 -0.020 0.000 2.710 102 E HA 0.039 4.389 4.350 -0.000 0.000 0.299 102 E C -0.893 175.703 176.600 -0.007 0.000 1.132 102 E CA 0.365 56.762 56.400 -0.005 0.000 1.220 102 E CB -0.542 29.163 29.700 0.007 0.000 1.058 102 E HN 0.375 nan 8.360 nan 0.000 0.472 103 K N 1.557 121.950 120.400 -0.011 0.000 6.307 103 K HA -0.058 4.262 4.320 -0.000 0.000 0.970 103 K C -1.099 175.493 176.600 -0.012 0.000 1.034 103 K CA -0.481 55.801 56.287 -0.009 0.000 0.884 103 K CB 0.009 32.508 32.500 -0.001 0.000 2.279 103 K HN 0.321 nan 8.250 nan 0.000 0.343 104 Q N 0.282 120.073 119.800 -0.015 0.000 2.975 104 Q HA -0.045 4.295 4.340 -0.000 0.000 0.199 104 Q C -1.229 174.755 176.000 -0.027 0.000 0.956 104 Q CA 0.173 55.965 55.803 -0.017 0.000 0.993 104 Q CB -0.060 28.670 28.738 -0.013 0.000 1.981 104 Q HN 0.650 nan 8.270 nan 0.000 0.611 105 R N 1.642 122.123 120.500 -0.032 0.000 2.317 105 R HA 0.155 4.495 4.340 -0.000 0.000 0.208 105 R C 1.444 177.712 176.300 -0.053 0.000 0.914 105 R CA 0.729 56.811 56.100 -0.031 0.000 1.060 105 R CB 0.094 30.379 30.300 -0.026 0.000 1.015 105 R HN 0.540 nan 8.270 nan 0.000 0.498 106 K N 2.065 122.424 120.400 -0.067 0.000 2.013 106 K HA -0.347 3.973 4.320 -0.000 0.000 0.225 106 K C 1.210 177.714 176.600 -0.160 0.000 1.056 106 K CA 2.986 59.214 56.287 -0.099 0.000 0.971 106 K CB -0.173 32.280 32.500 -0.077 0.000 0.731 106 K HN 0.266 nan 8.250 nan 0.000 0.450 107 K N 0.478 120.798 120.400 -0.134 0.000 2.170 107 K HA -0.331 3.989 4.320 -0.000 0.000 0.217 107 K C 1.120 177.527 176.600 -0.322 0.000 0.877 107 K CA 2.099 58.302 56.287 -0.141 0.000 0.997 107 K CB -1.107 31.378 32.500 -0.025 0.000 0.964 107 K HN 0.397 nan 8.250 nan 0.000 0.519 108 Q N 1.712 121.405 119.800 -0.178 0.000 2.386 108 Q HA 0.151 4.491 4.340 -0.000 0.000 0.282 108 Q C 0.274 176.079 176.000 -0.326 0.000 1.050 108 Q CA 1.119 56.813 55.803 -0.182 0.000 0.918 108 Q CB 0.392 29.186 28.738 0.094 0.000 1.266 108 Q HN 0.422 nan 8.270 nan 0.000 0.423 109 I N 0.240 120.612 120.570 -0.331 0.000 1.556 109 I HA -0.260 3.910 4.170 -0.000 0.000 0.310 109 I C -0.980 174.837 176.117 -0.499 0.000 3.209 109 I CA 1.165 62.290 61.300 -0.292 0.000 1.061 109 I CB -1.312 36.577 38.000 -0.185 0.000 2.593 109 I HN 0.829 nan 8.210 nan 0.000 0.697 110 A N -0.773 121.680 122.820 -0.612 0.000 2.438 110 A HA 0.803 5.123 4.320 -0.000 0.000 0.301 110 A C -2.047 175.227 177.584 -0.516 0.000 1.101 110 A CA -0.465 51.059 52.037 -0.856 0.000 0.621 110 A CB 0.439 19.291 19.000 -0.247 0.000 1.350 110 A HN 0.412 nan 8.150 nan 0.000 0.496 111 F N 0.753 120.685 119.950 -0.031 0.000 2.426 111 F HA 0.619 5.146 4.527 0.000 0.000 0.348 111 F C -2.103 173.670 175.800 -0.045 0.000 1.124 111 F CA -1.349 56.635 58.000 -0.026 0.000 1.008 111 F CB 2.824 41.815 39.000 -0.015 0.000 1.139 111 F HN 0.240 nan 8.300 nan 0.000 0.452 112 P HA 0.135 nan 4.420 nan 0.000 0.215 112 P C 0.012 177.293 177.300 -0.030 0.000 1.696 112 P CA -0.387 62.702 63.100 -0.018 0.000 1.212 112 P CB 1.213 32.801 31.700 -0.186 0.000 1.976 113 Q N 2.442 122.303 119.800 0.101 0.000 2.173 113 Q HA -0.255 4.085 4.340 -0.000 0.000 0.208 113 Q C 2.028 178.060 176.000 0.053 0.000 0.989 113 Q CA 2.271 58.160 55.803 0.144 0.000 0.872 113 Q CB 0.029 28.835 28.738 0.113 0.000 0.909 113 Q HN 0.277 nan 8.270 nan 0.000 0.420 114 R N 0.327 120.828 120.500 0.001 0.000 2.091 114 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 114 R C 2.299 178.553 176.300 -0.077 0.000 1.136 114 R CA 1.772 57.862 56.100 -0.015 0.000 0.959 114 R CB -0.576 29.729 30.300 0.008 0.000 0.856 114 R HN 0.150 nan 8.270 nan 0.000 0.437 115 K N 0.102 120.376 120.400 -0.211 0.000 2.026 115 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 115 K C 1.764 178.219 176.600 -0.241 0.000 1.048 115 K CA 1.671 57.791 56.287 -0.278 0.000 0.929 115 K CB -0.254 31.954 32.500 -0.485 0.000 0.713 115 K HN 0.261 nan 8.250 nan 0.000 0.439 116 Y N 0.541 120.854 120.300 0.022 0.000 2.181 116 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 116 Y C 2.506 178.415 175.900 0.015 0.000 1.146 116 Y CA 1.045 59.155 58.100 0.017 0.000 1.164 116 Y CB -0.944 37.526 38.460 0.018 0.000 0.982 116 Y HN 0.192 nan 8.280 nan 0.000 0.515 117 A N 0.450 123.342 122.820 0.120 0.000 1.898 117 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 117 A C 2.164 179.786 177.584 0.062 0.000 1.181 117 A CA 1.887 53.980 52.037 0.094 0.000 0.620 117 A CB -1.181 17.857 19.000 0.064 0.000 0.819 117 A HN 0.475 nan 8.150 nan 0.000 0.442 118 I N -0.021 120.574 120.570 0.042 0.000 2.252 118 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 118 I C 1.383 177.521 176.117 0.034 0.000 1.102 118 I CA 1.132 62.449 61.300 0.028 0.000 1.385 118 I CB -0.477 37.531 38.000 0.013 0.000 1.064 118 I HN 0.245 nan 8.210 nan 0.000 0.414 119 K N 2.820 123.248 120.400 0.046 0.000 2.412 119 K HA 0.386 4.706 4.320 -0.000 0.000 0.281 119 K C 0.061 176.698 176.600 0.063 0.000 1.027 119 K CA -0.133 56.187 56.287 0.054 0.000 0.989 119 K CB 0.739 33.283 32.500 0.074 0.000 0.935 119 K HN 0.210 nan 8.250 nan 0.000 0.475 120 A N 0.000 122.848 122.820 0.046 0.000 2.254 120 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 120 A CA 0.000 52.057 52.037 0.034 0.000 0.836 120 A CB 0.000 19.015 19.000 0.025 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486