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 3inz_1_E DATA FIRST_RESID 3 DATA SEQUENCE KGHSLQDPYL NTLRKERVPV SIYLVNGIKL QGQIESFDQF VILLKNTVSQ DATA SEQUENCE MVYKTAISTV VPSRPVRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.611 176.600 0.018 0.000 0.988 3 K CA 0.000 56.292 56.287 0.009 0.000 0.838 3 K CB 0.000 32.507 32.500 0.011 0.000 1.064 4 G N 1.840 110.666 108.800 0.044 0.000 2.391 4 G HA2 -0.067 3.894 3.960 0.001 0.000 0.234 4 G HA3 -0.067 3.894 3.960 0.001 0.000 0.234 4 G C -0.406 174.495 174.900 0.001 0.000 1.284 4 G CA 0.263 45.432 45.100 0.114 0.000 0.873 4 G HN 0.344 nan 8.290 nan 0.000 0.549 5 H N 1.102 120.170 119.070 -0.004 0.000 2.595 5 H HA 0.152 4.709 4.556 0.001 0.000 0.264 5 H C 1.805 177.140 175.328 0.012 0.000 1.503 5 H CA 0.081 56.129 56.048 0.001 0.000 1.142 5 H CB 0.410 30.179 29.762 0.013 0.000 1.554 5 H HN 0.577 nan 8.280 nan 0.000 0.501 6 S N 0.287 116.045 115.700 0.097 0.000 2.474 6 S HA -0.130 4.340 4.470 0.001 0.000 0.235 6 S C 1.664 176.301 174.600 0.062 0.000 0.997 6 S CA 0.679 58.917 58.200 0.064 0.000 0.949 6 S CB 0.134 63.355 63.200 0.035 0.000 0.766 6 S HN 0.386 nan 8.310 nan 0.000 0.517 7 L N 0.754 122.009 121.223 0.054 0.000 2.433 7 L HA 0.364 4.705 4.340 0.001 0.000 0.200 7 L C 2.518 179.408 176.870 0.032 0.000 1.059 7 L CA 1.271 56.129 54.840 0.030 0.000 0.835 7 L CB -1.080 40.967 42.059 -0.020 0.000 1.076 7 L HN 0.358 nan 8.230 nan 0.000 0.481 8 Q N -0.313 119.489 119.800 0.005 0.000 2.061 8 Q HA -0.242 4.099 4.340 0.001 0.000 0.204 8 Q C 1.480 177.477 176.000 -0.005 0.000 0.984 8 Q CA 2.373 58.145 55.803 -0.052 0.000 0.846 8 Q CB -0.028 28.621 28.738 -0.149 0.000 0.902 8 Q HN 0.519 nan 8.270 nan 0.000 0.421 9 D N 0.095 120.552 120.400 0.095 0.000 2.084 9 D HA -0.096 4.544 4.640 0.001 0.000 0.194 9 D C -0.856 175.534 176.300 0.151 0.000 0.990 9 D CA 1.313 55.422 54.000 0.181 0.000 0.826 9 D CB -1.357 39.612 40.800 0.281 0.000 0.971 9 D HN 0.375 nan 8.370 nan 0.000 0.453 10 P HA -0.102 nan 4.420 nan 0.000 0.219 10 P C 1.272 178.623 177.300 0.085 0.000 1.150 10 P CA 0.814 63.978 63.100 0.107 0.000 0.814 10 P CB -0.074 31.680 31.700 0.091 0.000 0.787 11 Y N 0.608 120.878 120.300 -0.051 0.000 2.114 11 Y HA -0.168 4.382 4.550 0.001 0.000 0.284 11 Y C 2.079 177.895 175.900 -0.140 0.000 1.143 11 Y CA 1.577 59.628 58.100 -0.082 0.000 1.135 11 Y CB -0.996 37.409 38.460 -0.091 0.000 0.980 11 Y HN -0.246 nan 8.280 nan 0.000 0.499 12 L N 0.131 121.287 121.223 -0.112 0.000 2.083 12 L HA -0.240 4.101 4.340 0.001 0.000 0.209 12 L C 2.217 178.932 176.870 -0.257 0.000 1.083 12 L CA 1.600 56.195 54.840 -0.408 0.000 0.752 12 L CB -0.680 40.726 42.059 -1.088 0.000 0.899 12 L HN 0.277 nan 8.230 nan 0.000 0.433 13 N N -0.440 118.236 118.700 -0.040 0.000 2.188 13 N HA -0.148 4.592 4.740 0.001 0.000 0.184 13 N C 1.722 177.255 175.510 0.038 0.000 1.018 13 N CA 1.632 54.784 53.050 0.171 0.000 0.858 13 N CB -0.032 38.596 38.487 0.234 0.000 0.989 13 N HN 0.131 nan 8.380 nan 0.000 0.426 14 T N 0.767 115.293 114.554 -0.046 0.000 2.746 14 T HA -0.036 4.315 4.350 0.001 0.000 0.267 14 T C 1.886 176.516 174.700 -0.117 0.000 1.039 14 T CA 0.866 62.916 62.100 -0.084 0.000 1.142 14 T CB -0.232 68.562 68.868 -0.124 0.000 0.866 14 T HN 0.174 nan 8.240 nan 0.000 0.444 15 L N 0.449 121.556 121.223 -0.192 0.000 2.083 15 L HA -0.082 4.258 4.340 0.001 0.000 0.209 15 L C 2.859 179.683 176.870 -0.078 0.000 1.083 15 L CA 1.329 56.065 54.840 -0.173 0.000 0.752 15 L CB -0.503 41.417 42.059 -0.232 0.000 0.899 15 L HN 0.176 nan 8.230 nan 0.000 0.433 16 R N 0.838 121.320 120.500 -0.030 0.000 2.070 16 R HA -0.178 4.163 4.340 0.001 0.000 0.232 16 R C 2.343 178.654 176.300 0.018 0.000 1.138 16 R CA 1.626 57.746 56.100 0.033 0.000 0.936 16 R CB -0.037 30.345 30.300 0.136 0.000 0.839 16 R HN 0.243 nan 8.270 nan 0.000 0.429 17 K N 0.169 120.580 120.400 0.017 0.000 2.097 17 K HA -0.139 4.181 4.320 0.001 0.000 0.206 17 K C 1.747 178.343 176.600 -0.007 0.000 1.049 17 K CA 1.732 58.024 56.287 0.008 0.000 0.933 17 K CB 0.009 32.514 32.500 0.010 0.000 0.717 17 K HN 0.372 nan 8.250 nan 0.000 0.442 18 E N 0.376 120.562 120.200 -0.022 0.000 2.489 18 E HA 0.062 4.413 4.350 0.001 0.000 0.193 18 E C -0.424 176.159 176.600 -0.027 0.000 1.057 18 E CA -0.143 56.241 56.400 -0.027 0.000 0.866 18 E CB 0.239 29.916 29.700 -0.040 0.000 0.916 18 E HN 0.150 nan 8.360 nan 0.000 0.500 19 R N 0.051 120.536 120.500 -0.024 0.000 3.525 19 R HA -0.149 4.191 4.340 0.001 0.000 0.276 19 R C -0.556 175.727 176.300 -0.029 0.000 1.116 19 R CA 0.125 56.213 56.100 -0.021 0.000 0.745 19 R CB -2.389 27.903 30.300 -0.013 0.000 1.185 19 R HN -0.015 nan 8.270 nan 0.000 0.454 20 V N 1.631 121.518 119.914 -0.044 0.000 2.572 20 V HA 0.100 4.220 4.120 0.001 0.000 0.291 20 V C -1.485 174.584 176.094 -0.041 0.000 1.039 20 V CA -0.995 61.275 62.300 -0.049 0.000 1.055 20 V CB 0.828 32.605 31.823 -0.077 0.000 0.969 20 V HN 0.019 nan 8.190 nan 0.000 0.482 21 P HA 0.240 nan 4.420 nan 0.000 0.267 21 P C -0.647 176.638 177.300 -0.024 0.000 1.205 21 P CA 0.256 63.341 63.100 -0.024 0.000 0.765 21 P CB 0.711 32.401 31.700 -0.017 0.000 0.828 22 V N 0.238 120.136 119.914 -0.026 0.000 3.130 22 V HA 0.764 4.884 4.120 0.001 0.000 0.310 22 V C -0.622 175.453 176.094 -0.031 0.000 1.158 22 V CA -0.789 61.500 62.300 -0.018 0.000 1.029 22 V CB 2.364 34.175 31.823 -0.020 0.000 1.057 22 V HN 0.305 nan 8.190 nan 0.000 0.436 23 S N 2.170 117.856 115.700 -0.023 0.000 2.482 23 S HA 0.786 5.257 4.470 0.001 0.000 0.303 23 S C -0.580 173.967 174.600 -0.088 0.000 1.091 23 S CA -0.482 57.650 58.200 -0.113 0.000 1.057 23 S CB 1.258 64.360 63.200 -0.163 0.000 1.031 23 S HN 0.696 nan 8.310 nan 0.000 0.485 24 I N 3.132 123.603 120.570 -0.164 0.000 2.382 24 I HA 0.340 4.511 4.170 0.001 0.000 0.286 24 I C -1.353 174.674 176.117 -0.151 0.000 1.002 24 I CA -0.618 60.643 61.300 -0.066 0.000 1.135 24 I CB 1.112 39.094 38.000 -0.030 0.000 1.288 24 I HN 0.579 nan 8.210 nan 0.000 0.448 25 Y N 6.171 126.477 120.300 0.010 0.000 2.320 25 Y HA 0.490 5.040 4.550 0.001 0.000 0.334 25 Y C 0.232 176.140 175.900 0.013 0.000 1.055 25 Y CA -0.411 57.695 58.100 0.010 0.000 1.143 25 Y CB 1.179 39.643 38.460 0.007 0.000 1.193 25 Y HN 0.318 nan 8.280 nan 0.000 0.477 26 L N 3.036 124.344 121.223 0.141 0.000 2.387 26 L HA 0.293 4.633 4.340 0.001 0.000 0.266 26 L C 1.383 178.309 176.870 0.093 0.000 1.059 26 L CA -0.865 54.033 54.840 0.095 0.000 0.801 26 L CB 1.150 43.247 42.059 0.063 0.000 1.223 26 L HN 0.612 nan 8.230 nan 0.000 0.456 27 V N -1.318 118.637 119.914 0.068 0.000 2.720 27 V HA -0.191 3.930 4.120 0.001 0.000 0.256 27 V C 1.737 177.858 176.094 0.046 0.000 1.082 27 V CA 1.712 64.043 62.300 0.052 0.000 1.101 27 V CB -1.041 30.806 31.823 0.040 0.000 0.693 27 V HN 1.056 nan 8.190 nan 0.000 0.479 28 N N 1.427 120.155 118.700 0.047 0.000 2.467 28 N HA 0.164 4.904 4.740 0.001 0.000 0.184 28 N C 1.516 177.057 175.510 0.051 0.000 1.106 28 N CA 1.293 54.368 53.050 0.040 0.000 0.892 28 N CB 0.428 38.935 38.487 0.033 0.000 0.969 28 N HN 0.926 nan 8.380 nan 0.000 0.454 29 G N -0.212 108.633 108.800 0.075 0.000 2.213 29 G HA2 -0.197 3.764 3.960 0.001 0.000 0.226 29 G HA3 -0.197 3.764 3.960 0.001 0.000 0.226 29 G C -0.100 174.876 174.900 0.127 0.000 0.992 29 G CA -0.049 45.114 45.100 0.105 0.000 0.632 29 G HN 0.264 nan 8.290 nan 0.000 0.511 30 I N 1.471 122.087 120.570 0.077 0.000 2.775 30 I HA 0.157 4.328 4.170 0.001 0.000 0.290 30 I C 0.801 176.913 176.117 -0.008 0.000 1.203 30 I CA 0.643 61.965 61.300 0.036 0.000 1.433 30 I CB 1.126 39.137 38.000 0.018 0.000 1.354 30 I HN 0.228 nan 8.210 nan 0.000 0.579 31 K N 7.374 127.718 120.400 -0.095 0.000 2.265 31 K HA 0.516 4.837 4.320 0.001 0.000 0.267 31 K C -1.133 175.328 176.600 -0.231 0.000 0.994 31 K CA -0.586 55.502 56.287 -0.331 0.000 0.860 31 K CB 0.878 33.129 32.500 -0.414 0.000 1.099 31 K HN 0.460 nan 8.250 nan 0.000 0.448 32 L N 3.666 124.751 121.223 -0.230 0.000 2.343 32 L HA 0.423 4.764 4.340 0.001 0.000 0.275 32 L C -0.120 176.658 176.870 -0.154 0.000 1.056 32 L CA -0.813 53.945 54.840 -0.138 0.000 0.804 32 L CB 1.662 43.670 42.059 -0.084 0.000 1.203 32 L HN 0.607 nan 8.230 nan 0.000 0.440 33 Q N 0.891 120.631 119.800 -0.101 0.000 2.372 33 Q HA 0.752 5.092 4.340 0.001 0.000 0.273 33 Q C -0.246 175.723 176.000 -0.052 0.000 1.078 33 Q CA -0.502 55.251 55.803 -0.083 0.000 0.806 33 Q CB 3.021 31.715 28.738 -0.075 0.000 1.332 33 Q HN 0.880 nan 8.270 nan 0.000 0.435 34 G N 1.049 109.824 108.800 -0.042 0.000 2.591 34 G HA2 0.104 4.065 3.960 0.001 0.000 0.104 34 G HA3 0.104 4.065 3.960 0.001 0.000 0.104 34 G C -1.914 172.971 174.900 -0.025 0.000 1.097 34 G CA -0.436 44.647 45.100 -0.029 0.000 1.076 34 G HN 0.587 nan 8.290 nan 0.000 0.485 35 Q N -0.369 119.419 119.800 -0.019 0.000 2.379 35 Q HA 0.645 4.986 4.340 0.001 0.000 0.278 35 Q C -1.123 174.872 176.000 -0.008 0.000 1.068 35 Q CA -1.073 54.720 55.803 -0.018 0.000 0.816 35 Q CB 2.240 30.969 28.738 -0.015 0.000 1.387 35 Q HN 0.474 nan 8.270 nan 0.000 0.413 36 I N 3.109 123.675 120.570 -0.008 0.000 2.494 36 I HA -0.022 4.149 4.170 0.001 0.000 0.289 36 I C 1.116 177.260 176.117 0.044 0.000 1.106 36 I CA 0.399 61.710 61.300 0.018 0.000 1.369 36 I CB 0.237 38.239 38.000 0.003 0.000 1.410 36 I HN 0.837 nan 8.210 nan 0.000 0.523 37 E N 4.184 124.413 120.200 0.049 0.000 2.086 37 E HA -0.009 4.342 4.350 0.001 0.000 0.190 37 E C 0.553 177.195 176.600 0.071 0.000 0.975 37 E CA 0.797 57.224 56.400 0.045 0.000 0.813 37 E CB 0.433 30.147 29.700 0.024 0.000 0.768 37 E HN 0.797 nan 8.360 nan 0.000 0.457 38 S N -0.959 114.808 115.700 0.110 0.000 2.655 38 S HA 0.594 5.065 4.470 0.001 0.000 0.266 38 S C -1.035 173.713 174.600 0.245 0.000 1.149 38 S CA -1.052 57.221 58.200 0.122 0.000 0.818 38 S CB 1.309 64.501 63.200 -0.014 0.000 1.130 38 S HN 0.159 nan 8.310 nan 0.000 0.476 39 F N -0.965 118.974 119.950 -0.018 0.000 2.741 39 F HA 0.885 5.412 4.527 0.000 0.000 0.311 39 F C -1.413 174.378 175.800 -0.015 0.000 1.149 39 F CA -0.695 57.291 58.000 -0.023 0.000 0.930 39 F CB 0.416 39.402 39.000 -0.023 0.000 1.312 39 F HN 0.855 nan 8.300 nan 0.000 0.450 40 D N -0.593 119.844 120.400 0.062 0.000 2.904 40 D HA 0.213 4.854 4.640 0.001 0.000 0.290 40 D C 0.568 176.910 176.300 0.071 0.000 1.180 40 D CA -0.203 53.786 54.000 -0.018 0.000 1.065 40 D CB 0.455 41.243 40.800 -0.021 0.000 1.386 40 D HN 0.743 nan 8.370 nan 0.000 0.599 41 Q N -1.400 118.372 119.800 -0.048 0.000 2.170 41 Q HA -0.069 4.271 4.340 0.001 0.000 0.203 41 Q C 0.551 176.272 176.000 -0.465 0.000 0.976 41 Q CA 1.640 57.283 55.803 -0.266 0.000 0.858 41 Q CB -0.111 28.292 28.738 -0.558 0.000 0.907 41 Q HN 0.493 nan 8.270 nan 0.000 0.433 42 F N -1.152 118.862 119.950 0.106 0.000 2.740 42 F HA 0.207 4.734 4.527 0.001 0.000 0.304 42 F C 0.349 176.173 175.800 0.040 0.000 1.098 42 F CA -0.353 57.705 58.000 0.096 0.000 1.258 42 F CB 1.019 40.098 39.000 0.131 0.000 1.061 42 F HN -0.051 nan 8.300 nan 0.000 0.598 43 V N -1.317 118.674 119.914 0.128 0.000 3.102 43 V HA 0.668 4.789 4.120 0.001 0.000 0.312 43 V C -0.685 175.434 176.094 0.042 0.000 1.135 43 V CA -1.306 60.981 62.300 -0.021 0.000 1.022 43 V CB 2.785 34.478 31.823 -0.218 0.000 1.056 43 V HN -0.007 nan 8.190 nan 0.000 0.436 44 I N 2.432 123.007 120.570 0.008 0.000 2.465 44 I HA 0.447 4.618 4.170 0.001 0.000 0.291 44 I C -1.161 174.966 176.117 0.016 0.000 1.014 44 I CA -0.781 60.556 61.300 0.060 0.000 1.093 44 I CB 2.003 40.023 38.000 0.033 0.000 1.267 44 I HN 0.522 nan 8.210 nan 0.000 0.431 45 L N 7.191 128.440 121.223 0.043 0.000 2.255 45 L HA 0.437 4.778 4.340 0.001 0.000 0.289 45 L C -0.915 175.967 176.870 0.020 0.000 1.046 45 L CA -0.269 54.580 54.840 0.015 0.000 0.816 45 L CB 1.027 43.095 42.059 0.015 0.000 1.197 45 L HN 0.442 nan 8.230 nan 0.000 0.427 46 L N 5.389 126.614 121.223 0.003 0.000 2.280 46 L HA 0.499 4.840 4.340 0.001 0.000 0.287 46 L C -0.426 176.441 176.870 -0.005 0.000 1.023 46 L CA -0.456 54.383 54.840 -0.002 0.000 0.819 46 L CB 0.952 43.004 42.059 -0.012 0.000 1.212 46 L HN 0.599 nan 8.230 nan 0.000 0.420 47 K N 4.057 124.454 120.400 -0.004 0.000 2.258 47 K HA 0.447 4.767 4.320 0.001 0.000 0.284 47 K C -0.476 176.118 176.600 -0.010 0.000 1.051 47 K CA 0.100 56.384 56.287 -0.005 0.000 0.923 47 K CB 0.924 33.422 32.500 -0.002 0.000 1.046 47 K HN 0.702 nan 8.250 nan 0.000 0.474 48 N N 0.518 119.212 118.700 -0.010 0.000 2.936 48 N HA 0.040 4.780 4.740 0.001 0.000 0.165 48 N C 0.580 176.085 175.510 -0.008 0.000 1.621 48 N CA 1.099 54.143 53.050 -0.011 0.000 1.214 48 N CB -0.046 38.432 38.487 -0.015 0.000 0.959 48 N HN 0.669 nan 8.380 nan 0.000 0.573 49 T N -0.637 113.912 114.554 -0.008 0.000 2.904 49 T HA 0.137 4.488 4.350 0.001 0.000 0.267 49 T C 0.962 175.659 174.700 -0.004 0.000 1.059 49 T CA 1.261 63.358 62.100 -0.005 0.000 1.137 49 T CB -0.526 68.339 68.868 -0.005 0.000 0.879 49 T HN 0.176 nan 8.240 nan 0.000 0.467 50 V N -2.324 117.587 119.914 -0.004 0.000 3.158 50 V HA 0.777 4.898 4.120 0.001 0.000 0.311 50 V C -0.692 175.400 176.094 -0.004 0.000 1.181 50 V CA -1.280 61.019 62.300 -0.003 0.000 1.054 50 V CB 1.880 33.702 31.823 -0.001 0.000 1.085 50 V HN 0.103 nan 8.190 nan 0.000 0.446 51 S N 2.298 117.996 115.700 -0.003 0.000 2.422 51 S HA 0.466 4.936 4.470 0.001 0.000 0.298 51 S C -0.276 174.321 174.600 -0.005 0.000 1.118 51 S CA -0.620 57.577 58.200 -0.004 0.000 1.083 51 S CB 0.451 63.650 63.200 -0.003 0.000 0.971 51 S HN 0.904 nan 8.310 nan 0.000 0.478 52 Q N 2.750 122.546 119.800 -0.007 0.000 2.235 52 Q HA 0.629 4.969 4.340 0.001 0.000 0.256 52 Q C -0.710 175.279 176.000 -0.018 0.000 0.951 52 Q CA -0.790 55.009 55.803 -0.007 0.000 0.890 52 Q CB 1.304 30.041 28.738 -0.002 0.000 1.279 52 Q HN 0.601 nan 8.270 nan 0.000 0.444 53 M N 3.145 122.726 119.600 -0.031 0.000 2.113 53 M HA 0.374 4.855 4.480 0.001 0.000 0.352 53 M C -1.690 174.549 176.300 -0.102 0.000 1.170 53 M CA -0.770 54.479 55.300 -0.085 0.000 1.053 53 M CB 1.250 33.776 32.600 -0.123 0.000 1.601 53 M HN 0.611 nan 8.290 nan 0.000 0.459 54 V N 5.833 125.684 119.914 -0.104 0.000 2.417 54 V HA 0.322 4.442 4.120 0.001 0.000 0.291 54 V C -0.952 175.083 176.094 -0.099 0.000 1.024 54 V CA -0.678 61.597 62.300 -0.041 0.000 0.861 54 V CB 1.223 33.047 31.823 0.001 0.000 0.985 54 V HN 0.677 nan 8.190 nan 0.000 0.436 55 Y N 3.329 123.661 120.300 0.054 0.000 2.359 55 Y HA 0.193 4.743 4.550 0.001 0.000 0.334 55 Y C 1.571 177.515 175.900 0.072 0.000 1.058 55 Y CA -0.040 58.103 58.100 0.073 0.000 1.244 55 Y CB 0.956 39.450 38.460 0.056 0.000 1.187 55 Y HN 0.587 nan 8.280 nan 0.000 0.510 56 K N 0.502 121.027 120.400 0.207 0.000 2.209 56 K HA -0.154 4.167 4.320 0.001 0.000 0.204 56 K C 1.838 178.523 176.600 0.142 0.000 1.048 56 K CA 1.684 58.052 56.287 0.134 0.000 0.940 56 K CB -0.145 32.413 32.500 0.098 0.000 0.729 56 K HN 0.826 nan 8.250 nan 0.000 0.451 57 T N -0.948 113.722 114.554 0.193 0.000 2.849 57 T HA -0.123 4.228 4.350 0.001 0.000 0.270 57 T C 1.836 176.595 174.700 0.098 0.000 1.066 57 T CA 1.208 63.388 62.100 0.133 0.000 1.130 57 T CB -0.158 68.777 68.868 0.112 0.000 0.864 57 T HN 0.180 nan 8.240 nan 0.000 0.481 58 A N 0.330 123.222 122.820 0.120 0.000 2.308 58 A HA 0.537 4.857 4.320 0.001 0.000 0.217 58 A C 0.812 178.445 177.584 0.080 0.000 1.216 58 A CA -0.440 51.652 52.037 0.092 0.000 0.864 58 A CB -0.164 18.903 19.000 0.112 0.000 0.902 58 A HN 0.587 nan 8.150 nan 0.000 0.499 59 I N 0.850 121.466 120.570 0.077 0.000 2.353 59 I HA 0.144 4.315 4.170 0.001 0.000 0.293 59 I C 1.495 177.646 176.117 0.056 0.000 0.992 59 I CA -0.157 61.182 61.300 0.066 0.000 1.268 59 I CB 2.018 40.049 38.000 0.052 0.000 1.387 59 I HN 0.335 nan 8.210 nan 0.000 0.478 60 S N 3.019 118.760 115.700 0.069 0.000 2.384 60 S HA 0.096 4.567 4.470 0.001 0.000 0.217 60 S C 0.752 175.375 174.600 0.037 0.000 1.041 60 S CA 0.384 58.612 58.200 0.047 0.000 0.948 60 S CB 0.073 63.300 63.200 0.046 0.000 0.872 60 S HN 0.735 nan 8.310 nan 0.000 0.512 61 T N -0.556 114.048 114.554 0.083 0.000 2.903 61 T HA 0.737 5.088 4.350 0.001 0.000 0.299 61 T C -1.177 173.604 174.700 0.136 0.000 1.093 61 T CA -0.805 61.341 62.100 0.076 0.000 1.002 61 T CB 1.917 70.808 68.868 0.039 0.000 1.127 61 T HN 0.111 nan 8.240 nan 0.000 0.488 62 V N 2.137 122.111 119.914 0.100 0.000 2.409 62 V HA 0.605 4.725 4.120 0.001 0.000 0.291 62 V C -0.609 175.585 176.094 0.167 0.000 1.020 62 V CA -0.724 61.656 62.300 0.132 0.000 0.848 62 V CB 1.661 33.559 31.823 0.125 0.000 0.990 62 V HN 0.900 nan 8.190 nan 0.000 0.430 63 V N 7.180 127.199 119.914 0.176 0.000 2.349 63 V HA 0.386 4.507 4.120 0.001 0.000 0.284 63 V C -2.434 173.728 176.094 0.113 0.000 1.014 63 V CA -1.922 60.477 62.300 0.164 0.000 0.826 63 V CB 1.701 33.654 31.823 0.217 0.000 1.009 63 V HN 0.703 nan 8.190 nan 0.000 0.431 64 P HA 0.133 nan 4.420 nan 0.000 0.271 64 P C 0.925 178.244 177.300 0.031 0.000 1.218 64 P CA -0.071 63.045 63.100 0.027 0.000 0.780 64 P CB 0.750 32.444 31.700 -0.011 0.000 0.901 65 S N 2.076 117.783 115.700 0.012 0.000 2.522 65 S HA -0.021 4.449 4.470 0.001 0.000 0.227 65 S C 0.651 175.257 174.600 0.010 0.000 0.986 65 S CA 0.075 58.284 58.200 0.015 0.000 0.929 65 S CB -0.472 62.730 63.200 0.004 0.000 0.769 65 S HN 0.617 nan 8.310 nan 0.000 0.529 66 R N -0.658 119.843 120.500 0.002 0.000 2.764 66 R HA 0.630 4.971 4.340 0.001 0.000 0.270 66 R C -3.629 172.670 176.300 -0.002 0.000 1.014 66 R CA -2.114 53.986 56.100 0.001 0.000 0.904 66 R CB -0.358 29.938 30.300 -0.007 0.000 1.236 66 R HN -0.106 nan 8.270 nan 0.000 0.466 67 P HA 0.009 nan 4.420 nan 0.000 0.265 67 P C -0.606 176.687 177.300 -0.012 0.000 1.193 67 P CA -0.337 62.766 63.100 0.005 0.000 0.765 67 P CB 0.758 32.462 31.700 0.007 0.000 0.823 68 V N 1.123 121.026 119.914 -0.018 0.000 2.769 68 V HA 0.647 4.768 4.120 0.001 0.000 0.312 68 V C 0.267 176.346 176.094 -0.024 0.000 1.061 68 V CA -1.135 61.137 62.300 -0.048 0.000 0.931 68 V CB 2.184 33.932 31.823 -0.125 0.000 1.010 68 V HN 0.404 nan 8.190 nan 0.000 0.433 69 R N 3.234 123.719 120.500 -0.026 0.000 2.811 69 R HA 0.652 4.993 4.340 0.001 0.000 0.237 69 R C -0.458 175.841 176.300 -0.002 0.000 1.231 69 R CA -0.624 55.472 56.100 -0.007 0.000 1.070 69 R CB 0.060 30.356 30.300 -0.008 0.000 1.126 69 R HN 0.562 nan 8.270 nan 0.000 0.540 70 L N 0.000 121.229 121.223 0.010 0.000 0.000 70 L HA 0.000 4.341 4.340 0.001 0.000 0.000 70 L CA 0.000 54.853 54.840 0.022 0.000 0.000 70 L CB 0.000 42.083 42.059 0.040 0.000 0.000 70 L HN 0.000 nan 8.230 nan 0.000 0.000