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 1n9y_1_B DATA FIRST_RESID 14 DATA SEQUENCE EAGITGTWYN QLGATFIVTA GADGALTGTY ESXXXNAESR YVLTGRYDSA DATA SEQUENCE PATDGSGTAL GWTVAWKNNY RNAHSATTWS GQYVGGAEAR INTQWLLTSG DATA SEQUENCE TTEANAWKST LVGHDTFTKV K 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.616 176.600 0.026 0.000 1.382 14 E CA 0.000 56.415 56.400 0.025 0.000 0.976 14 E CB 0.000 29.704 29.700 0.007 0.000 0.812 15 A N 0.903 123.718 122.820 -0.009 0.000 1.968 15 A HA 0.254 4.487 4.320 -0.144 0.000 0.217 15 A C 1.434 178.877 177.584 -0.235 0.000 1.169 15 A CA 2.071 54.066 52.037 -0.070 0.000 0.638 15 A CB -0.522 18.412 19.000 -0.109 0.000 0.812 15 A HN 1.400 nan 8.150 nan 0.000 0.446 16 G N -1.362 107.323 108.800 -0.191 0.000 2.148 16 G HA2 -0.289 3.584 3.960 -0.144 0.000 0.254 16 G HA3 -0.289 3.584 3.960 -0.144 0.000 0.254 16 G C 0.767 175.526 174.900 -0.235 0.000 0.981 16 G CA 0.662 45.680 45.100 -0.136 0.000 0.670 16 G HN 0.495 nan 8.290 nan 0.000 0.528 17 I N 0.536 120.864 120.570 -0.403 0.000 2.494 17 I HA 0.030 4.113 4.170 -0.144 0.000 0.250 17 I C 1.606 177.700 176.117 -0.039 0.000 1.112 17 I CA 0.842 61.983 61.300 -0.265 0.000 1.438 17 I CB -0.347 37.310 38.000 -0.572 0.000 1.111 17 I HN 0.124 nan 8.210 nan 0.000 0.431 18 T N 2.330 116.778 114.554 -0.177 0.000 2.849 18 T HA 0.341 4.604 4.350 -0.144 0.000 0.289 18 T C 0.342 174.956 174.700 -0.143 0.000 1.010 18 T CA 0.988 62.988 62.100 -0.167 0.000 1.161 18 T CB 0.186 68.955 68.868 -0.165 0.000 0.989 18 T HN 0.703 nan 8.240 nan 0.000 0.523 19 G N 2.794 111.477 108.800 -0.195 0.000 2.320 19 G HA2 0.226 4.099 3.960 -0.144 0.000 0.274 19 G HA3 0.226 4.099 3.960 -0.144 0.000 0.274 19 G C -0.823 173.860 174.900 -0.362 0.000 1.324 19 G CA -0.915 44.015 45.100 -0.283 0.000 0.957 19 G HN 0.680 nan 8.290 nan 0.000 0.481 20 T N 0.642 114.924 114.554 -0.454 0.000 2.837 20 T HA 0.613 4.877 4.350 -0.144 0.000 0.285 20 T C -1.144 173.150 174.700 -0.678 0.000 0.984 20 T CA 0.308 62.115 62.100 -0.488 0.000 1.049 20 T CB 0.816 69.439 68.868 -0.408 0.000 0.947 20 T HN 0.457 nan 8.240 nan 0.000 0.472 21 W N 1.868 122.861 121.300 -0.511 0.000 2.936 21 W HA 0.613 5.187 4.660 -0.144 0.000 0.338 21 W C -1.235 175.115 176.519 -0.282 0.000 1.121 21 W CA -0.945 56.257 57.345 -0.238 0.000 1.209 21 W CB 1.191 30.698 29.460 0.078 0.000 1.420 21 W HN 0.573 nan 8.180 nan 0.000 0.516 22 Y N 2.615 123.220 120.300 0.509 0.000 2.409 22 Y HA 0.317 4.780 4.550 -0.145 0.000 0.343 22 Y C 0.564 176.647 175.900 0.304 0.000 0.973 22 Y CA -1.159 57.144 58.100 0.338 0.000 1.064 22 Y CB 1.343 39.902 38.460 0.165 0.000 1.207 22 Y HN 0.437 nan 8.280 nan 0.000 0.452 23 N N 1.015 119.878 118.700 0.273 0.000 2.538 23 N HA 0.053 4.706 4.740 -0.144 0.000 0.292 23 N C 0.704 176.232 175.510 0.030 0.000 1.262 23 N CA -0.654 52.334 53.050 -0.103 0.000 0.976 23 N CB 0.406 38.613 38.487 -0.466 0.000 1.161 23 N HN 0.680 nan 8.380 nan 0.000 0.598 24 Q N -0.578 119.207 119.800 -0.027 0.000 2.488 24 Q HA 0.032 4.285 4.340 -0.144 0.000 0.211 24 Q C 0.525 176.551 176.000 0.043 0.000 0.967 24 Q CA 1.161 56.981 55.803 0.029 0.000 0.926 24 Q CB -0.317 28.438 28.738 0.030 0.000 0.992 24 Q HN 0.706 nan 8.270 nan 0.000 0.506 25 L N -0.379 120.876 121.223 0.053 0.000 2.857 25 L HA 0.382 4.635 4.340 -0.144 0.000 0.249 25 L C 0.779 177.693 176.870 0.073 0.000 1.172 25 L CA 0.255 55.131 54.840 0.059 0.000 0.980 25 L CB 0.534 42.630 42.059 0.062 0.000 1.299 25 L HN 0.391 nan 8.230 nan 0.000 0.535 26 G N 0.290 109.145 108.800 0.091 0.000 2.157 26 G HA2 -0.238 3.635 3.960 -0.144 0.000 0.239 26 G HA3 -0.238 3.635 3.960 -0.144 0.000 0.239 26 G C 0.372 175.355 174.900 0.139 0.000 0.982 26 G CA 0.000 45.160 45.100 0.100 0.000 0.650 26 G HN 0.450 nan 8.290 nan 0.000 0.527 27 A N -0.188 122.724 122.820 0.154 0.000 2.351 27 A HA 0.765 4.998 4.320 -0.144 0.000 0.257 27 A C 0.450 178.081 177.584 0.078 0.000 1.087 27 A CA 0.971 53.079 52.037 0.117 0.000 0.798 27 A CB 0.706 19.821 19.000 0.192 0.000 1.033 27 A HN 0.783 nan 8.150 nan 0.000 0.488 28 T N 1.851 116.343 114.554 -0.103 0.000 2.840 28 T HA 0.477 4.741 4.350 -0.144 0.000 0.287 28 T C -1.200 173.324 174.700 -0.293 0.000 0.991 28 T CA -0.013 62.021 62.100 -0.111 0.000 0.964 28 T CB 0.535 69.402 68.868 -0.003 0.000 0.954 28 T HN 0.507 nan 8.240 nan 0.000 0.438 29 F N 5.620 125.328 119.950 -0.402 0.000 2.402 29 F HA 0.657 5.098 4.527 -0.143 0.000 0.355 29 F C -1.154 174.465 175.800 -0.301 0.000 1.123 29 F CA -1.671 56.078 58.000 -0.419 0.000 1.021 29 F CB 0.495 39.185 39.000 -0.517 0.000 1.160 29 F HN 0.376 nan 8.300 nan 0.000 0.451 30 I N 8.168 128.479 120.570 -0.431 0.000 2.382 30 I HA 0.476 4.560 4.170 -0.144 0.000 0.286 30 I C -1.003 174.771 176.117 -0.571 0.000 1.002 30 I CA -0.855 60.176 61.300 -0.449 0.000 1.135 30 I CB 1.272 39.121 38.000 -0.252 0.000 1.288 30 I HN 0.453 nan 8.210 nan 0.000 0.448 31 V N 5.644 125.178 119.914 -0.632 0.000 3.049 31 V HA 0.596 4.630 4.120 -0.144 0.000 0.309 31 V C -0.591 175.272 176.094 -0.385 0.000 1.148 31 V CA -0.069 61.854 62.300 -0.629 0.000 0.990 31 V CB 2.903 34.080 31.823 -1.077 0.000 1.039 31 V HN 0.826 nan 8.190 nan 0.000 0.430 32 T N 4.454 118.829 114.554 -0.298 0.000 2.824 32 T HA 0.711 4.975 4.350 -0.144 0.000 0.282 32 T C -0.452 174.120 174.700 -0.212 0.000 0.993 32 T CA 0.017 61.986 62.100 -0.219 0.000 0.967 32 T CB 1.453 70.231 68.868 -0.149 0.000 0.960 32 T HN 1.073 nan 8.240 nan 0.000 0.441 33 A N 2.763 125.433 122.820 -0.251 0.000 2.280 33 A HA 0.745 4.978 4.320 -0.144 0.000 0.320 33 A C 0.715 178.261 177.584 -0.062 0.000 1.366 33 A CA -0.582 51.266 52.037 -0.316 0.000 0.938 33 A CB 0.112 18.651 19.000 -0.769 0.000 1.157 33 A HN 0.926 nan 8.150 nan 0.000 0.536 34 G N 0.274 109.149 108.800 0.124 0.000 2.502 34 G HA2 0.494 4.367 3.960 -0.144 0.000 0.305 34 G HA3 0.494 4.367 3.960 -0.144 0.000 0.305 34 G C 1.026 176.040 174.900 0.190 0.000 1.190 34 G CA 0.052 45.220 45.100 0.113 0.000 0.933 34 G HN 1.182 nan 8.290 nan 0.000 0.503 35 A N -0.047 122.830 122.820 0.095 0.000 2.019 35 A HA -0.031 4.203 4.320 -0.144 0.000 0.219 35 A C 1.714 179.309 177.584 0.019 0.000 1.164 35 A CA 1.988 54.064 52.037 0.065 0.000 0.644 35 A CB -0.247 18.773 19.000 0.032 0.000 0.805 35 A HN 0.616 nan 8.150 nan 0.000 0.449 36 D N -1.964 118.445 120.400 0.015 0.000 2.325 36 D HA 0.289 4.843 4.640 -0.144 0.000 0.234 36 D C 1.062 177.322 176.300 -0.066 0.000 1.122 36 D CA 0.650 54.636 54.000 -0.022 0.000 0.850 36 D CB -0.700 40.097 40.800 -0.004 0.000 0.921 36 D HN 0.705 nan 8.370 nan 0.000 0.513 37 G N -0.708 108.014 108.800 -0.131 0.000 2.157 37 G HA2 -0.132 3.741 3.960 -0.144 0.000 0.248 37 G HA3 -0.132 3.741 3.960 -0.144 0.000 0.248 37 G C 0.414 175.301 174.900 -0.021 0.000 0.979 37 G CA 0.053 44.931 45.100 -0.371 0.000 0.650 37 G HN 0.826 nan 8.290 nan 0.000 0.529 38 A N -0.198 122.722 122.820 0.167 0.000 2.293 38 A HA 0.826 5.059 4.320 -0.144 0.000 0.302 38 A C -0.310 177.404 177.584 0.218 0.000 1.119 38 A CA -0.285 51.855 52.037 0.172 0.000 0.823 38 A CB 0.980 20.031 19.000 0.085 0.000 1.097 38 A HN 0.766 nan 8.150 nan 0.000 0.491 39 L N 1.535 122.839 121.223 0.136 0.000 2.333 39 L HA 0.665 4.918 4.340 -0.144 0.000 0.280 39 L C -0.077 176.786 176.870 -0.012 0.000 1.004 39 L CA 0.311 55.163 54.840 0.019 0.000 0.820 39 L CB 1.531 43.615 42.059 0.043 0.000 1.247 39 L HN 0.783 nan 8.230 nan 0.000 0.416 40 T N 1.767 116.270 114.554 -0.084 0.000 2.952 40 T HA 0.903 5.166 4.350 -0.144 0.000 0.305 40 T C -0.028 174.587 174.700 -0.143 0.000 1.064 40 T CA -0.411 61.643 62.100 -0.077 0.000 1.008 40 T CB 2.157 70.995 68.868 -0.051 0.000 1.078 40 T HN 0.909 nan 8.240 nan 0.000 0.459 41 G N 1.499 110.231 108.800 -0.113 0.000 2.399 41 G HA2 0.570 4.444 3.960 -0.144 0.000 0.256 41 G HA3 0.570 4.444 3.960 -0.144 0.000 0.256 41 G C -1.134 173.726 174.900 -0.067 0.000 1.236 41 G CA -0.073 44.941 45.100 -0.144 0.000 0.914 41 G HN 1.058 nan 8.290 nan 0.000 0.482 42 T N -2.640 111.873 114.554 -0.067 0.000 2.906 42 T HA 0.690 4.954 4.350 -0.144 0.000 0.295 42 T C -1.671 173.103 174.700 0.124 0.000 1.061 42 T CA -0.602 61.524 62.100 0.044 0.000 1.000 42 T CB 2.513 71.396 68.868 0.026 0.000 1.103 42 T HN 1.066 nan 8.240 nan 0.000 0.486 43 Y N 1.250 121.618 120.300 0.114 0.000 2.376 43 Y HA 0.578 5.042 4.550 -0.144 0.000 0.340 43 Y C -0.142 175.939 175.900 0.302 0.000 0.965 43 Y CA -0.546 57.670 58.100 0.193 0.000 1.078 43 Y CB 1.404 39.968 38.460 0.173 0.000 1.193 43 Y HN 1.032 nan 8.280 nan 0.000 0.452 44 E N 1.892 122.146 120.200 0.089 0.000 2.460 44 E HA 0.487 4.751 4.350 -0.144 0.000 0.277 44 E C -1.038 175.656 176.600 0.155 0.000 1.010 44 E CA -1.110 55.428 56.400 0.230 0.000 0.838 44 E CB 1.279 31.056 29.700 0.129 0.000 1.448 44 E HN 0.526 nan 8.360 nan 0.000 0.462 50 A N 1.469 124.190 122.820 -0.164 0.000 1.978 50 A HA -0.155 4.078 4.320 -0.144 0.000 0.220 50 A C 1.604 178.995 177.584 -0.322 0.000 1.170 50 A CA 1.881 53.795 52.037 -0.204 0.000 0.636 50 A CB -0.628 18.231 19.000 -0.236 0.000 0.810 50 A HN 0.798 nan 8.150 nan 0.000 0.448 51 E N 0.083 120.015 120.200 -0.447 0.000 2.265 51 E HA -0.097 4.166 4.350 -0.144 0.000 0.196 51 E C 1.889 178.418 176.600 -0.119 0.000 0.996 51 E CA 1.232 57.422 56.400 -0.350 0.000 0.832 51 E CB -0.099 29.442 29.700 -0.264 0.000 0.756 51 E HN 0.736 nan 8.360 nan 0.000 0.491 52 S N -0.370 115.287 115.700 -0.071 0.000 2.568 52 S HA 0.202 4.585 4.470 -0.144 0.000 0.232 52 S C 0.410 175.066 174.600 0.093 0.000 0.975 52 S CA -0.610 57.640 58.200 0.082 0.000 0.949 52 S CB 0.301 63.586 63.200 0.142 0.000 0.829 52 S HN -0.059 nan 8.310 nan 0.000 0.479 53 R N 0.732 121.162 120.500 -0.116 0.000 2.407 53 R HA 0.598 4.851 4.340 -0.144 0.000 0.303 53 R C -1.585 174.579 176.300 -0.226 0.000 0.981 53 R CA -0.398 55.690 56.100 -0.019 0.000 0.905 53 R CB 0.918 31.221 30.300 0.004 0.000 1.099 53 R HN 0.371 nan 8.270 nan 0.000 0.459 54 Y N -0.440 119.971 120.300 0.185 0.000 2.562 54 Y HA 0.247 4.711 4.550 -0.143 0.000 0.345 54 Y C -0.038 175.902 175.900 0.067 0.000 1.045 54 Y CA -1.065 57.103 58.100 0.113 0.000 1.028 54 Y CB 1.403 39.894 38.460 0.051 0.000 1.297 54 Y HN 0.163 nan 8.280 nan 0.000 0.463 55 V N 3.986 124.006 119.914 0.178 0.000 2.686 55 V HA 0.349 4.382 4.120 -0.144 0.000 0.295 55 V C -0.175 175.970 176.094 0.085 0.000 1.055 55 V CA -0.234 62.125 62.300 0.097 0.000 1.050 55 V CB 0.768 32.627 31.823 0.060 0.000 0.984 55 V HN 0.600 nan 8.190 nan 0.000 0.482 56 L N 2.875 124.147 121.223 0.081 0.000 2.333 56 L HA 1.047 5.301 4.340 -0.144 0.000 0.263 56 L C -0.469 176.453 176.870 0.087 0.000 1.014 56 L CA -0.104 54.802 54.840 0.110 0.000 0.820 56 L CB 2.621 44.771 42.059 0.152 0.000 1.352 56 L HN 0.544 nan 8.230 nan 0.000 0.421 57 T N 0.435 115.075 114.554 0.142 0.000 3.097 57 T HA 0.835 5.098 4.350 -0.144 0.000 0.332 57 T C -0.408 174.409 174.700 0.194 0.000 1.269 57 T CA -0.222 61.950 62.100 0.120 0.000 1.076 57 T CB 1.603 70.518 68.868 0.079 0.000 1.209 57 T HN 1.244 nan 8.240 nan 0.000 0.474 58 G N 1.484 110.394 108.800 0.184 0.000 2.619 58 G HA2 0.751 4.625 3.960 -0.144 0.000 0.305 58 G HA3 0.751 4.625 3.960 -0.144 0.000 0.305 58 G C -2.035 172.979 174.900 0.190 0.000 1.330 58 G CA -0.857 44.386 45.100 0.238 0.000 0.789 58 G HN 0.570 nan 8.290 nan 0.000 0.487 59 R N -1.121 119.506 120.500 0.211 0.000 2.808 59 R HA 0.625 4.878 4.340 -0.144 0.000 0.272 59 R C -1.582 174.880 176.300 0.271 0.000 0.995 59 R CA -0.681 55.533 56.100 0.189 0.000 0.917 59 R CB 1.797 32.156 30.300 0.099 0.000 1.217 59 R HN 0.858 nan 8.270 nan 0.000 0.471 60 Y N -2.141 118.190 120.300 0.051 0.000 2.588 60 Y HA 0.440 4.903 4.550 -0.145 0.000 0.343 60 Y C -0.901 175.020 175.900 0.035 0.000 1.065 60 Y CA -1.558 56.571 58.100 0.048 0.000 1.038 60 Y CB 1.152 39.625 38.460 0.022 0.000 1.297 60 Y HN 0.416 nan 8.280 nan 0.000 0.467 61 D N 1.450 121.832 120.400 -0.030 0.000 2.338 61 D HA 0.132 4.686 4.640 -0.144 0.000 0.255 61 D C 0.766 176.944 176.300 -0.203 0.000 1.237 61 D CA 0.524 54.454 54.000 -0.116 0.000 0.883 61 D CB 1.087 41.900 40.800 0.021 0.000 1.087 61 D HN 0.699 nan 8.370 nan 0.000 0.485 62 S N 2.352 117.818 115.700 -0.391 0.000 2.603 62 S HA 0.165 4.548 4.470 -0.144 0.000 0.220 62 S C 0.891 175.462 174.600 -0.048 0.000 0.967 62 S CA -0.021 58.023 58.200 -0.259 0.000 0.920 62 S CB 0.313 63.315 63.200 -0.331 0.000 0.773 62 S HN 0.420 nan 8.310 nan 0.000 0.529 63 A N 2.742 125.541 122.820 -0.036 0.000 3.297 63 A HA 0.558 4.791 4.320 -0.144 0.000 0.304 63 A C -2.420 175.180 177.584 0.028 0.000 0.963 63 A CA -1.412 50.628 52.037 0.005 0.000 0.935 63 A CB 0.177 19.172 19.000 -0.009 0.000 1.093 63 A HN 0.419 nan 8.150 nan 0.000 0.480 64 P HA 0.307 nan 4.420 nan 0.000 0.271 64 P C 0.485 177.819 177.300 0.057 0.000 1.233 64 P CA 0.120 63.263 63.100 0.071 0.000 0.789 64 P CB 0.722 32.490 31.700 0.114 0.000 0.951 65 A N 1.430 124.282 122.820 0.053 0.000 2.429 65 A HA 0.290 4.524 4.320 -0.144 0.000 0.242 65 A C 0.991 178.604 177.584 0.048 0.000 1.088 65 A CA 0.509 52.572 52.037 0.043 0.000 0.784 65 A CB -0.686 18.337 19.000 0.039 0.000 1.038 65 A HN 0.640 nan 8.150 nan 0.000 0.501 66 T N -1.774 112.804 114.554 0.039 0.000 3.308 66 T HA 0.299 4.563 4.350 -0.144 0.000 0.270 66 T C -0.225 174.496 174.700 0.035 0.000 0.992 66 T CA 0.290 62.414 62.100 0.041 0.000 0.931 66 T CB -0.213 68.677 68.868 0.035 0.000 1.142 66 T HN 0.675 nan 8.240 nan 0.000 0.525 67 D N 0.209 120.630 120.400 0.035 0.000 2.424 67 D HA 0.300 4.853 4.640 -0.144 0.000 0.220 67 D C 1.565 177.883 176.300 0.030 0.000 1.150 67 D CA -0.002 54.015 54.000 0.029 0.000 0.831 67 D CB -0.328 40.487 40.800 0.026 0.000 0.981 67 D HN 0.495 nan 8.370 nan 0.000 0.500 68 G N -0.371 108.451 108.800 0.036 0.000 2.194 68 G HA2 -0.258 3.615 3.960 -0.144 0.000 0.236 68 G HA3 -0.258 3.615 3.960 -0.144 0.000 0.236 68 G C 0.415 175.337 174.900 0.036 0.000 0.987 68 G CA 0.109 45.229 45.100 0.034 0.000 0.635 68 G HN 0.400 nan 8.290 nan 0.000 0.520 69 S N 0.604 116.330 115.700 0.042 0.000 2.593 69 S HA 0.554 4.937 4.470 -0.144 0.000 0.269 69 S C 1.171 175.809 174.600 0.063 0.000 1.334 69 S CA 0.211 58.439 58.200 0.047 0.000 1.015 69 S CB 1.218 64.446 63.200 0.047 0.000 0.912 69 S HN 1.217 nan 8.310 nan 0.000 0.541 70 G N 0.585 109.422 108.800 0.063 0.000 2.588 70 G HA2 0.425 4.299 3.960 -0.144 0.000 0.281 70 G HA3 0.425 4.299 3.960 -0.144 0.000 0.281 70 G C -0.740 174.243 174.900 0.138 0.000 1.236 70 G CA -0.507 44.644 45.100 0.086 0.000 0.969 70 G HN 0.578 nan 8.290 nan 0.000 0.504 71 T N 0.916 115.599 114.554 0.215 0.000 2.781 71 T HA 0.546 4.809 4.350 -0.144 0.000 0.305 71 T C 0.585 175.418 174.700 0.221 0.000 1.001 71 T CA -0.031 62.218 62.100 0.248 0.000 0.950 71 T CB 0.919 70.000 68.868 0.355 0.000 0.955 71 T HN 0.812 nan 8.240 nan 0.000 0.471 72 A N 4.108 127.027 122.820 0.166 0.000 2.511 72 A HA 0.596 4.829 4.320 -0.144 0.000 0.242 72 A C -0.034 177.662 177.584 0.187 0.000 1.069 72 A CA -0.108 52.017 52.037 0.147 0.000 0.763 72 A CB -0.373 18.688 19.000 0.101 0.000 1.001 72 A HN 0.834 nan 8.150 nan 0.000 0.498 73 L N -0.746 120.592 121.223 0.192 0.000 2.801 73 L HA 1.049 5.302 4.340 -0.144 0.000 0.264 73 L C -0.136 176.864 176.870 0.217 0.000 1.086 73 L CA -0.001 54.981 54.840 0.236 0.000 0.920 73 L CB 1.104 43.331 42.059 0.281 0.000 1.529 73 L HN 1.354 nan 8.230 nan 0.000 0.399 74 G N -1.575 107.392 108.800 0.279 0.000 2.579 74 G HA2 0.611 4.484 3.960 -0.144 0.000 0.292 74 G HA3 0.611 4.484 3.960 -0.144 0.000 0.292 74 G C -2.522 172.613 174.900 0.392 0.000 1.484 74 G CA -0.016 45.220 45.100 0.227 0.000 0.813 74 G HN 1.620 nan 8.290 nan 0.000 0.515 75 W N -0.455 120.911 121.300 0.110 0.000 3.066 75 W HA 0.789 5.364 4.660 -0.141 0.000 0.330 75 W C -1.161 175.464 176.519 0.177 0.000 1.253 75 W CA -1.215 56.191 57.345 0.102 0.000 1.187 75 W CB 1.055 30.545 29.460 0.050 0.000 1.434 75 W HN 0.606 nan 8.180 nan 0.000 0.572 76 T N 1.974 116.716 114.554 0.313 0.000 2.863 76 T HA 0.619 4.882 4.350 -0.144 0.000 0.285 76 T C -1.382 173.426 174.700 0.180 0.000 1.009 76 T CA -0.623 61.573 62.100 0.160 0.000 0.989 76 T CB 1.781 70.684 68.868 0.059 0.000 1.004 76 T HN 0.433 nan 8.240 nan 0.000 0.455 77 V N 2.290 122.219 119.914 0.024 0.000 2.444 77 V HA 0.723 4.756 4.120 -0.144 0.000 0.294 77 V C 0.063 175.809 176.094 -0.579 0.000 1.022 77 V CA -1.021 61.097 62.300 -0.303 0.000 0.850 77 V CB 1.502 32.942 31.823 -0.638 0.000 0.992 77 V HN 1.103 nan 8.190 nan 0.000 0.426 78 A N 3.987 126.558 122.820 -0.414 0.000 2.301 78 A HA 0.549 4.782 4.320 -0.144 0.000 0.298 78 A C -0.490 176.827 177.584 -0.444 0.000 1.185 78 A CA -0.393 51.436 52.037 -0.347 0.000 0.830 78 A CB 0.191 19.126 19.000 -0.109 0.000 1.112 78 A HN 0.937 nan 8.150 nan 0.000 0.508 79 W N 2.530 123.754 121.300 -0.127 0.000 1.694 79 W HA 0.342 4.915 4.660 -0.144 0.000 0.425 79 W C 0.758 177.306 176.519 0.048 0.000 0.615 79 W CA 0.000 57.190 57.345 -0.259 0.000 2.237 79 W CB 0.102 29.363 29.460 -0.332 0.000 1.478 79 W HN 0.629 nan 8.180 nan 0.000 0.427 80 K N 2.573 123.179 120.400 0.343 0.000 2.443 80 K HA 0.315 4.549 4.320 -0.144 0.000 0.252 80 K C -0.398 176.412 176.600 0.351 0.000 0.933 80 K CA -0.558 55.918 56.287 0.316 0.000 0.792 80 K CB 1.017 33.604 32.500 0.145 0.000 1.185 80 K HN 0.151 nan 8.250 nan 0.000 0.425 81 N N 1.467 120.289 118.700 0.203 0.000 3.343 81 N HA 0.229 4.882 4.740 -0.144 0.000 0.330 81 N C -0.235 175.226 175.510 -0.081 0.000 1.560 81 N CA -0.760 52.296 53.050 0.009 0.000 0.752 81 N CB 0.080 38.456 38.487 -0.185 0.000 1.863 81 N HN 0.419 nan 8.380 nan 0.000 0.636 82 N N -1.221 117.309 118.700 -0.283 0.000 2.521 82 N HA 0.034 4.688 4.740 -0.144 0.000 0.188 82 N C -0.097 175.055 175.510 -0.598 0.000 1.146 82 N CA 0.690 53.442 53.050 -0.496 0.000 0.893 82 N CB -0.202 37.874 38.487 -0.686 0.000 0.975 82 N HN 0.508 nan 8.380 nan 0.000 0.451 83 Y N -0.137 120.151 120.300 -0.020 0.000 2.444 83 Y HA 0.297 4.760 4.550 -0.145 0.000 0.252 83 Y C 0.875 176.783 175.900 0.012 0.000 1.091 83 Y CA -0.384 57.711 58.100 -0.010 0.000 1.276 83 Y CB 0.657 39.101 38.460 -0.026 0.000 1.170 83 Y HN -0.069 nan 8.280 nan 0.000 0.517 84 R N -0.234 120.353 120.500 0.144 0.000 2.728 84 R HA 0.405 4.658 4.340 -0.144 0.000 0.274 84 R C -2.112 174.255 176.300 0.111 0.000 1.032 84 R CA -0.844 55.327 56.100 0.119 0.000 0.866 84 R CB 1.215 31.607 30.300 0.154 0.000 1.263 84 R HN -0.060 nan 8.270 nan 0.000 0.475 85 N N -0.191 118.517 118.700 0.014 0.000 2.519 85 N HA 0.385 5.038 4.740 -0.144 0.000 0.291 85 N C -0.847 174.485 175.510 -0.297 0.000 1.107 85 N CA -0.019 52.971 53.050 -0.100 0.000 0.904 85 N CB 2.328 40.687 38.487 -0.214 0.000 1.500 85 N HN 0.731 nan 8.380 nan 0.000 0.510 86 A N 2.198 124.946 122.820 -0.121 0.000 2.275 86 A HA 0.153 4.387 4.320 -0.144 0.000 0.212 86 A C -0.012 177.532 177.584 -0.067 0.000 1.201 86 A CA 0.127 52.098 52.037 -0.110 0.000 0.843 86 A CB -0.512 18.466 19.000 -0.037 0.000 0.873 86 A HN 0.795 nan 8.150 nan 0.000 0.492 87 H N -0.100 119.026 119.070 0.094 0.000 2.677 87 H HA -0.126 4.343 4.556 -0.145 0.000 0.321 87 H C -0.431 174.931 175.328 0.057 0.000 1.171 87 H CA 0.918 57.003 56.048 0.062 0.000 1.139 87 H CB -2.111 27.671 29.762 0.034 0.000 1.515 87 H HN 0.406 nan 8.280 nan 0.000 0.423 88 S N -1.017 114.788 115.700 0.176 0.000 2.570 88 S HA 0.867 5.251 4.470 -0.144 0.000 0.270 88 S C -0.557 174.168 174.600 0.209 0.000 1.149 88 S CA -0.206 58.101 58.200 0.177 0.000 0.837 88 S CB 2.993 66.297 63.200 0.173 0.000 1.124 88 S HN 0.691 nan 8.310 nan 0.000 0.465 89 A N 1.266 124.159 122.820 0.123 0.000 2.486 89 A HA 0.806 5.040 4.320 -0.144 0.000 0.300 89 A C -0.762 176.788 177.584 -0.056 0.000 1.048 89 A CA -0.600 51.416 52.037 -0.034 0.000 0.696 89 A CB 1.601 20.554 19.000 -0.079 0.000 1.278 89 A HN 0.537 nan 8.150 nan 0.000 0.405 90 T N 2.182 116.616 114.554 -0.200 0.000 2.794 90 T HA 0.660 4.923 4.350 -0.144 0.000 0.280 90 T C 0.085 174.476 174.700 -0.515 0.000 0.987 90 T CA 0.014 61.847 62.100 -0.446 0.000 0.993 90 T CB 1.104 69.460 68.868 -0.853 0.000 0.939 90 T HN 0.959 nan 8.240 nan 0.000 0.449 91 T N 0.786 115.074 114.554 -0.444 0.000 2.797 91 T HA 0.564 4.827 4.350 -0.144 0.000 0.279 91 T C -0.800 173.635 174.700 -0.441 0.000 0.991 91 T CA -0.890 61.022 62.100 -0.314 0.000 0.979 91 T CB 0.952 69.731 68.868 -0.150 0.000 0.943 91 T HN 0.525 nan 8.240 nan 0.000 0.444 92 W N 2.137 123.076 121.300 -0.602 0.000 2.429 92 W HA 0.546 5.122 4.660 -0.139 0.000 0.314 92 W C 0.156 176.357 176.519 -0.530 0.000 1.062 92 W CA -0.841 56.093 57.345 -0.685 0.000 1.211 92 W CB 1.996 30.537 29.460 -1.531 0.000 1.305 92 W HN 0.700 nan 8.180 nan 0.000 0.476 93 S N 2.264 117.919 115.700 -0.074 0.000 2.473 93 S HA 0.880 5.263 4.470 -0.144 0.000 0.307 93 S C -0.037 174.584 174.600 0.036 0.000 1.094 93 S CA 0.025 58.214 58.200 -0.018 0.000 1.070 93 S CB 1.352 64.544 63.200 -0.014 0.000 1.019 93 S HN 0.746 nan 8.310 nan 0.000 0.480 94 G N 2.841 111.688 108.800 0.078 0.000 2.450 94 G HA2 0.531 4.404 3.960 -0.144 0.000 0.273 94 G HA3 0.531 4.404 3.960 -0.144 0.000 0.273 94 G C -2.075 172.906 174.900 0.134 0.000 1.221 94 G CA -0.596 44.570 45.100 0.109 0.000 0.900 94 G HN 0.902 nan 8.290 nan 0.000 0.483 95 Q N -1.364 118.524 119.800 0.146 0.000 2.435 95 Q HA 0.598 4.851 4.340 -0.144 0.000 0.282 95 Q C -1.949 174.155 176.000 0.173 0.000 1.020 95 Q CA -1.056 54.843 55.803 0.161 0.000 0.820 95 Q CB 2.540 31.350 28.738 0.121 0.000 1.436 95 Q HN 0.773 nan 8.270 nan 0.000 0.395 96 Y N 1.438 121.776 120.300 0.064 0.000 2.313 96 Y HA 0.551 5.014 4.550 -0.145 0.000 0.332 96 Y C -1.361 174.587 175.900 0.081 0.000 1.071 96 Y CA -0.456 57.669 58.100 0.042 0.000 1.169 96 Y CB 1.359 39.834 38.460 0.025 0.000 1.192 96 Y HN 0.482 nan 8.280 nan 0.000 0.487 97 V N 7.354 126.916 119.914 -0.586 0.000 2.409 97 V HA 0.515 4.548 4.120 -0.144 0.000 0.290 97 V C 0.565 176.235 176.094 -0.707 0.000 1.017 97 V CA -0.458 61.562 62.300 -0.468 0.000 0.841 97 V CB 0.794 32.522 31.823 -0.157 0.000 1.003 97 V HN 1.079 nan 8.190 nan 0.000 0.426 98 G N 2.440 110.850 108.800 -0.650 0.000 2.535 98 G HA2 0.768 4.641 3.960 -0.144 0.000 0.282 98 G HA3 0.768 4.641 3.960 -0.144 0.000 0.282 98 G C 0.281 175.130 174.900 -0.085 0.000 1.350 98 G CA 0.209 45.112 45.100 -0.328 0.000 1.039 98 G HN 1.570 nan 8.290 nan 0.000 0.509 99 G N -2.487 106.325 108.800 0.020 0.000 2.343 99 G HA2 0.430 4.304 3.960 -0.144 0.000 0.562 99 G HA3 0.430 4.304 3.960 -0.144 0.000 0.562 99 G C 0.871 175.795 174.900 0.041 0.000 1.269 99 G CA 0.502 45.618 45.100 0.026 0.000 1.011 99 G HN 1.621 nan 8.290 nan 0.000 0.498 100 A N -0.151 122.689 122.820 0.034 0.000 1.851 100 A HA 0.201 4.434 4.320 -0.144 0.000 0.216 100 A C 1.599 179.207 177.584 0.042 0.000 1.195 100 A CA 2.562 54.619 52.037 0.033 0.000 0.622 100 A CB -0.680 18.336 19.000 0.026 0.000 0.831 100 A HN 1.911 nan 8.150 nan 0.000 0.444 101 E N 0.475 120.703 120.200 0.046 0.000 2.028 101 E HA 0.581 4.845 4.350 -0.144 0.000 0.275 101 E C -0.067 176.589 176.600 0.093 0.000 1.171 101 E CA 0.060 56.500 56.400 0.067 0.000 1.186 101 E CB -0.150 29.587 29.700 0.061 0.000 1.256 101 E HN 0.479 nan 8.360 nan 0.000 0.474 102 A N 3.186 126.078 122.820 0.121 0.000 2.425 102 A HA 0.614 4.847 4.320 -0.144 0.000 0.242 102 A C -0.108 177.688 177.584 0.354 0.000 1.077 102 A CA -0.462 51.682 52.037 0.177 0.000 0.781 102 A CB 0.283 19.459 19.000 0.295 0.000 1.020 102 A HN 0.674 nan 8.150 nan 0.000 0.494 103 R N -0.240 120.446 120.500 0.310 0.000 2.692 103 R HA 0.684 4.938 4.340 -0.144 0.000 0.269 103 R C -1.782 174.607 176.300 0.148 0.000 1.030 103 R CA -0.846 55.479 56.100 0.375 0.000 0.882 103 R CB -0.095 30.358 30.300 0.254 0.000 1.250 103 R HN 0.421 nan 8.270 nan 0.000 0.465 104 I N 1.776 122.425 120.570 0.131 0.000 2.411 104 I HA 0.390 4.474 4.170 -0.144 0.000 0.284 104 I C -0.753 175.528 176.117 0.274 0.000 1.012 104 I CA -0.876 60.476 61.300 0.085 0.000 1.119 104 I CB 1.780 39.682 38.000 -0.163 0.000 1.261 104 I HN 0.382 nan 8.210 nan 0.000 0.448 105 N N 5.175 124.001 118.700 0.210 0.000 2.422 105 N HA 0.421 5.075 4.740 -0.144 0.000 0.266 105 N C -0.280 175.363 175.510 0.222 0.000 1.007 105 N CA -0.243 52.932 53.050 0.209 0.000 0.941 105 N CB 1.866 40.431 38.487 0.129 0.000 1.115 105 N HN 0.652 nan 8.380 nan 0.000 0.492 106 T N -1.028 113.698 114.554 0.286 0.000 2.901 106 T HA 0.501 4.764 4.350 -0.144 0.000 0.293 106 T C -0.554 174.281 174.700 0.225 0.000 1.084 106 T CA -0.901 61.357 62.100 0.265 0.000 1.008 106 T CB 1.996 71.107 68.868 0.404 0.000 1.170 106 T HN 0.282 nan 8.240 nan 0.000 0.509 107 Q N 1.038 120.911 119.800 0.121 0.000 2.345 107 Q HA 0.557 4.810 4.340 -0.144 0.000 0.268 107 Q C -1.062 174.923 176.000 -0.024 0.000 1.054 107 Q CA -0.967 54.833 55.803 -0.005 0.000 0.835 107 Q CB 2.373 31.074 28.738 -0.063 0.000 1.339 107 Q HN 0.842 nan 8.270 nan 0.000 0.447 108 W N 2.026 123.213 121.300 -0.188 0.000 2.950 108 W HA 0.705 5.278 4.660 -0.145 0.000 0.340 108 W C -2.147 174.180 176.519 -0.321 0.000 1.139 108 W CA -1.067 56.026 57.345 -0.420 0.000 1.188 108 W CB 0.742 29.705 29.460 -0.828 0.000 1.426 108 W HN 0.432 nan 8.180 nan 0.000 0.531 109 L N 4.033 125.288 121.223 0.052 0.000 2.349 109 L HA 0.394 4.647 4.340 -0.144 0.000 0.278 109 L C -0.773 176.152 176.870 0.092 0.000 0.996 109 L CA -1.022 53.852 54.840 0.057 0.000 0.825 109 L CB 1.786 43.818 42.059 -0.045 0.000 1.243 109 L HN 0.311 nan 8.230 nan 0.000 0.412 110 L N 3.404 124.743 121.223 0.193 0.000 2.276 110 L HA 0.530 4.783 4.340 -0.144 0.000 0.286 110 L C -0.331 176.554 176.870 0.025 0.000 1.024 110 L CA 0.330 55.197 54.840 0.044 0.000 0.826 110 L CB 1.459 43.516 42.059 -0.003 0.000 1.211 110 L HN 0.451 nan 8.230 nan 0.000 0.422 111 T N 3.269 117.823 114.554 -0.001 0.000 2.795 111 T HA 0.503 4.766 4.350 -0.144 0.000 0.282 111 T C -0.010 174.693 174.700 0.006 0.000 0.980 111 T CA -0.358 61.738 62.100 -0.007 0.000 1.012 111 T CB 1.036 69.896 68.868 -0.014 0.000 0.936 111 T HN 0.654 nan 8.240 nan 0.000 0.457 112 S N 1.716 117.410 115.700 -0.010 0.000 2.541 112 S HA 0.588 4.971 4.470 -0.144 0.000 0.283 112 S C 0.848 175.446 174.600 -0.003 0.000 1.196 112 S CA -0.884 57.318 58.200 0.004 0.000 1.062 112 S CB 1.226 64.414 63.200 -0.021 0.000 1.009 112 S HN 0.901 nan 8.310 nan 0.000 0.502 113 G N 2.080 110.895 108.800 0.025 0.000 2.343 113 G HA2 0.438 4.311 3.960 -0.144 0.000 0.254 113 G HA3 0.438 4.311 3.960 -0.144 0.000 0.254 113 G C 0.091 174.977 174.900 -0.025 0.000 1.277 113 G CA -0.160 44.940 45.100 -0.000 0.000 0.909 113 G HN 0.718 nan 8.290 nan 0.000 0.502 114 T N -0.961 113.569 114.554 -0.041 0.000 2.864 114 T HA 0.718 4.981 4.350 -0.144 0.000 0.299 114 T C 0.378 175.055 174.700 -0.038 0.000 1.166 114 T CA -0.214 61.854 62.100 -0.053 0.000 1.007 114 T CB 1.535 70.350 68.868 -0.087 0.000 1.219 114 T HN 0.799 nan 8.240 nan 0.000 0.506 115 T N -0.377 114.158 114.554 -0.031 0.000 2.788 115 T HA 0.339 4.602 4.350 -0.144 0.000 0.287 115 T C 1.010 175.712 174.700 0.003 0.000 1.007 115 T CA -0.365 61.728 62.100 -0.011 0.000 1.005 115 T CB 0.472 69.341 68.868 0.001 0.000 1.012 115 T HN 0.715 nan 8.240 nan 0.000 0.530 116 E N 0.664 120.874 120.200 0.017 0.000 2.150 116 E HA 0.021 4.285 4.350 -0.144 0.000 0.193 116 E C 2.342 178.985 176.600 0.071 0.000 0.985 116 E CA 1.082 57.503 56.400 0.035 0.000 0.814 116 E CB -0.563 29.155 29.700 0.030 0.000 0.752 116 E HN 0.769 nan 8.360 nan 0.000 0.466 117 A N 1.244 124.108 122.820 0.073 0.000 2.019 117 A HA -0.151 4.082 4.320 -0.144 0.000 0.219 117 A C 1.497 179.207 177.584 0.210 0.000 1.164 117 A CA 1.328 53.439 52.037 0.123 0.000 0.644 117 A CB -0.125 18.932 19.000 0.094 0.000 0.805 117 A HN 0.105 nan 8.150 nan 0.000 0.449 118 N N -0.851 117.905 118.700 0.093 0.000 2.203 118 N HA 0.276 4.930 4.740 -0.144 0.000 0.207 118 N C 1.281 176.658 175.510 -0.221 0.000 1.130 118 N CA 0.725 53.737 53.050 -0.063 0.000 0.861 118 N CB 0.225 38.649 38.487 -0.105 0.000 1.005 118 N HN 0.399 nan 8.380 nan 0.000 0.507 119 A N 1.035 123.841 122.820 -0.023 0.000 2.015 119 A HA -0.108 4.125 4.320 -0.144 0.000 0.219 119 A C 1.898 179.462 177.584 -0.033 0.000 1.163 119 A CA 0.726 52.742 52.037 -0.034 0.000 0.646 119 A CB -0.861 18.159 19.000 0.033 0.000 0.806 119 A HN 0.607 nan 8.150 nan 0.000 0.448 120 W N 1.476 122.774 121.300 -0.005 0.000 2.350 120 W HA -0.158 4.498 4.660 -0.008 0.000 0.289 120 W C 0.878 177.394 176.519 -0.006 0.000 1.215 120 W CA 1.308 58.649 57.345 -0.007 0.000 1.236 120 W CB -0.616 28.840 29.460 -0.007 0.000 1.130 120 W HN 0.497 nan 8.180 nan 0.000 0.541 121 K N 1.579 121.350 120.400 -1.047 0.000 2.681 121 K HA 0.257 4.490 4.320 -0.144 0.000 0.211 121 K C 1.335 177.663 176.600 -0.454 0.000 1.075 121 K CA 0.616 56.344 56.287 -0.932 0.000 1.141 121 K CB -0.045 31.526 32.500 -1.547 0.000 0.896 121 K HN -0.002 nan 8.250 nan 0.000 0.470 122 S N -0.418 115.120 115.700 -0.271 0.000 2.446 122 S HA -0.011 4.372 4.470 -0.144 0.000 0.225 122 S C 0.527 175.069 174.600 -0.097 0.000 1.016 122 S CA 0.090 58.196 58.200 -0.156 0.000 0.943 122 S CB -0.116 63.025 63.200 -0.098 0.000 0.786 122 S HN 0.221 nan 8.310 nan 0.000 0.508 123 T N 2.394 116.899 114.554 -0.082 0.000 2.809 123 T HA 0.604 4.867 4.350 -0.144 0.000 0.284 123 T C -0.694 173.989 174.700 -0.028 0.000 0.992 123 T CA -0.592 61.485 62.100 -0.038 0.000 0.957 123 T CB 1.557 70.406 68.868 -0.030 0.000 0.942 123 T HN 0.178 nan 8.240 nan 0.000 0.439 124 L N 2.786 124.022 121.223 0.022 0.000 2.360 124 L HA 0.819 5.072 4.340 -0.144 0.000 0.271 124 L C -0.187 176.678 176.870 -0.007 0.000 1.057 124 L CA -0.983 53.885 54.840 0.048 0.000 0.803 124 L CB 1.615 43.772 42.059 0.164 0.000 1.207 124 L HN 0.338 nan 8.230 nan 0.000 0.445 125 V N 1.240 121.002 119.914 -0.253 0.000 2.876 125 V HA 0.981 5.015 4.120 -0.144 0.000 0.312 125 V C -0.218 175.203 176.094 -1.121 0.000 1.085 125 V CA 0.187 62.133 62.300 -0.589 0.000 0.945 125 V CB 1.819 33.437 31.823 -0.342 0.000 1.017 125 V HN 0.872 nan 8.190 nan 0.000 0.428 126 G N 3.842 111.507 108.800 -1.892 0.000 2.650 126 G HA2 0.678 4.552 3.960 -0.144 0.000 0.310 126 G HA3 0.678 4.552 3.960 -0.144 0.000 0.310 126 G C -1.537 172.617 174.900 -1.245 0.000 1.270 126 G CA -0.068 44.070 45.100 -1.605 0.000 0.810 126 G HN 1.595 nan 8.290 nan 0.000 0.493 127 H N -1.577 117.138 119.070 -0.592 0.000 2.996 127 H HA 0.811 5.279 4.556 -0.146 0.000 0.368 127 H C -1.958 173.525 175.328 0.257 0.000 1.185 127 H CA -0.897 55.066 56.048 -0.140 0.000 1.160 127 H CB 2.684 32.384 29.762 -0.105 0.000 1.820 127 H HN 0.357 nan 8.280 nan 0.000 0.547 128 D N 1.419 122.082 120.400 0.439 0.000 2.732 128 D HA 0.380 4.933 4.640 -0.144 0.000 0.229 128 D C -0.815 175.591 176.300 0.177 0.000 1.152 128 D CA -0.489 53.677 54.000 0.277 0.000 0.854 128 D CB 2.909 43.907 40.800 0.329 0.000 1.590 128 D HN 0.645 nan 8.370 nan 0.000 0.468 129 T N 1.760 116.304 114.554 -0.017 0.000 2.824 129 T HA 0.498 4.762 4.350 -0.144 0.000 0.282 129 T C -0.538 174.088 174.700 -0.124 0.000 0.993 129 T CA -0.454 61.672 62.100 0.043 0.000 0.967 129 T CB 0.561 69.505 68.868 0.128 0.000 0.960 129 T HN 0.090 nan 8.240 nan 0.000 0.441 130 F N 2.085 122.190 119.950 0.258 0.000 2.480 130 F HA 0.664 5.104 4.527 -0.145 0.000 0.329 130 F C 1.077 177.180 175.800 0.505 0.000 1.091 130 F CA -0.751 57.461 58.000 0.354 0.000 0.972 130 F CB 2.001 41.182 39.000 0.302 0.000 1.150 130 F HN 0.548 nan 8.300 nan 0.000 0.467 131 T N -1.857 113.130 114.554 0.722 0.000 2.887 131 T HA 0.402 4.666 4.350 -0.144 0.000 0.292 131 T C 0.319 175.272 174.700 0.421 0.000 1.087 131 T CA -1.025 61.430 62.100 0.592 0.000 1.009 131 T CB 2.088 71.156 68.868 0.334 0.000 1.203 131 T HN 0.593 nan 8.240 nan 0.000 0.518 132 K N -0.088 120.352 120.400 0.067 0.000 2.432 132 K HA 0.237 4.470 4.320 -0.144 0.000 0.196 132 K C 0.924 177.593 176.600 0.114 0.000 1.038 132 K CA 0.454 56.630 56.287 -0.185 0.000 0.986 132 K CB 0.029 32.293 32.500 -0.394 0.000 0.782 132 K HN 0.579 nan 8.250 nan 0.000 0.485 133 V N -1.992 118.023 119.914 0.168 0.000 3.113 133 V HA 0.429 4.462 4.120 -0.144 0.000 0.316 133 V C -0.384 175.702 176.094 -0.012 0.000 1.125 133 V CA -1.275 61.071 62.300 0.076 0.000 1.026 133 V CB 2.011 33.840 31.823 0.011 0.000 1.080 133 V HN -0.129 nan 8.190 nan 0.000 0.444 134 K N 0.000 120.247 120.400 -0.255 0.000 2.780 134 K HA 0.000 4.233 4.320 -0.144 0.000 0.191 134 K CA 0.000 56.108 56.287 -0.298 0.000 0.838 134 K CB 0.000 32.212 32.500 -0.481 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543