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 1u1t_1_E DATA FIRST_RESID 3 DATA SEQUENCE KGHSLQDPYL NTLRKERVPV SIYLVNGIKL QGQIESFDQF VILLKNTVSQ DATA SEQUENCE MVYKHAISTV VPSRPVRLP 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 0.000 3 K C 0.000 176.619 176.600 0.031 0.000 0.000 3 K CA 0.000 56.301 56.287 0.023 0.000 0.000 3 K CB 0.000 32.510 32.500 0.016 0.000 0.000 4 G N -0.204 108.616 108.800 0.033 0.000 2.557 4 G HA2 -0.065 3.895 3.960 0.001 0.000 0.213 4 G HA3 -0.065 3.895 3.960 0.001 0.000 0.213 4 G C 0.686 175.671 174.900 0.142 0.000 1.221 4 G CA 0.434 45.545 45.100 0.019 0.000 0.832 4 G HN 0.512 nan 8.290 nan 0.000 0.556 5 H N -0.226 118.842 119.070 -0.002 0.000 2.649 5 H HA 0.153 4.710 4.556 0.001 0.000 0.258 5 H C 2.173 177.506 175.328 0.008 0.000 1.165 5 H CA 0.235 56.282 56.048 -0.001 0.000 1.006 5 H CB 0.847 30.615 29.762 0.010 0.000 1.743 5 H HN 0.478 nan 8.280 nan 0.000 0.609 6 S N 0.322 116.092 115.700 0.116 0.000 2.420 6 S HA -0.169 4.302 4.470 0.001 0.000 0.237 6 S C 1.737 176.366 174.600 0.049 0.000 1.023 6 S CA 1.191 59.432 58.200 0.069 0.000 0.991 6 S CB 0.016 63.242 63.200 0.044 0.000 0.792 6 S HN 0.346 nan 8.310 nan 0.000 0.488 7 L N 0.443 121.682 121.223 0.028 0.000 2.435 7 L HA 0.355 4.695 4.340 0.001 0.000 0.195 7 L C 2.603 179.460 176.870 -0.022 0.000 1.072 7 L CA 1.155 55.992 54.840 -0.004 0.000 0.833 7 L CB -0.987 41.044 42.059 -0.047 0.000 1.081 7 L HN 0.319 nan 8.230 nan 0.000 0.485 8 Q N -0.206 119.544 119.800 -0.084 0.000 2.045 8 Q HA -0.258 4.083 4.340 0.001 0.000 0.206 8 Q C 1.553 177.459 176.000 -0.156 0.000 0.991 8 Q CA 2.460 58.161 55.803 -0.170 0.000 0.851 8 Q CB -0.077 28.465 28.738 -0.328 0.000 0.911 8 Q HN 0.546 nan 8.270 nan 0.000 0.418 9 D N -0.215 120.128 120.400 -0.094 0.000 2.084 9 D HA -0.113 4.527 4.640 0.001 0.000 0.194 9 D C -0.724 175.625 176.300 0.082 0.000 0.990 9 D CA 1.405 55.423 54.000 0.030 0.000 0.826 9 D CB -1.516 39.386 40.800 0.170 0.000 0.971 9 D HN 0.365 nan 8.370 nan 0.000 0.453 10 P HA -0.127 nan 4.420 nan 0.000 0.217 10 P C 1.372 178.717 177.300 0.075 0.000 1.150 10 P CA 0.886 64.036 63.100 0.084 0.000 0.832 10 P CB -0.085 31.661 31.700 0.076 0.000 0.787 11 Y N 0.284 120.544 120.300 -0.067 0.000 2.133 11 Y HA -0.155 4.396 4.550 0.001 0.000 0.287 11 Y C 2.082 177.907 175.900 -0.126 0.000 1.134 11 Y CA 1.542 59.589 58.100 -0.088 0.000 1.133 11 Y CB -0.981 37.415 38.460 -0.108 0.000 0.987 11 Y HN -0.241 nan 8.280 nan 0.000 0.502 12 L N -0.033 121.117 121.223 -0.122 0.000 2.083 12 L HA -0.246 4.094 4.340 0.001 0.000 0.209 12 L C 2.144 178.940 176.870 -0.123 0.000 1.083 12 L CA 1.707 56.338 54.840 -0.348 0.000 0.752 12 L CB -0.676 40.763 42.059 -1.033 0.000 0.899 12 L HN 0.260 nan 8.230 nan 0.000 0.433 13 N N -0.645 118.096 118.700 0.068 0.000 2.244 13 N HA -0.146 4.594 4.740 0.001 0.000 0.183 13 N C 1.714 177.257 175.510 0.056 0.000 1.016 13 N CA 1.521 54.702 53.050 0.217 0.000 0.866 13 N CB 0.036 38.657 38.487 0.224 0.000 0.980 13 N HN 0.130 nan 8.380 nan 0.000 0.430 14 T N 0.417 114.951 114.554 -0.032 0.000 2.777 14 T HA -0.006 4.344 4.350 0.001 0.000 0.266 14 T C 1.831 176.466 174.700 -0.109 0.000 1.040 14 T CA 0.722 62.777 62.100 -0.075 0.000 1.141 14 T CB -0.192 68.606 68.868 -0.117 0.000 0.868 14 T HN 0.162 nan 8.240 nan 0.000 0.444 15 L N 0.497 121.610 121.223 -0.183 0.000 2.083 15 L HA -0.065 4.276 4.340 0.001 0.000 0.209 15 L C 2.820 179.649 176.870 -0.069 0.000 1.083 15 L CA 1.254 55.993 54.840 -0.168 0.000 0.752 15 L CB -0.475 41.441 42.059 -0.238 0.000 0.899 15 L HN 0.169 nan 8.230 nan 0.000 0.433 16 R N 0.802 121.295 120.500 -0.012 0.000 2.061 16 R HA -0.148 4.192 4.340 0.001 0.000 0.230 16 R C 2.338 178.645 176.300 0.013 0.000 1.140 16 R CA 1.429 57.551 56.100 0.037 0.000 0.940 16 R CB -0.028 30.349 30.300 0.128 0.000 0.839 16 R HN 0.232 nan 8.270 nan 0.000 0.429 17 K N 0.285 120.692 120.400 0.012 0.000 2.097 17 K HA -0.150 4.170 4.320 0.001 0.000 0.206 17 K C 1.721 178.314 176.600 -0.012 0.000 1.049 17 K CA 1.594 57.881 56.287 -0.000 0.000 0.933 17 K CB -0.024 32.477 32.500 0.002 0.000 0.717 17 K HN 0.398 nan 8.250 nan 0.000 0.442 18 E N 0.548 120.733 120.200 -0.024 0.000 2.489 18 E HA 0.039 4.390 4.350 0.001 0.000 0.193 18 E C -0.447 176.136 176.600 -0.028 0.000 1.057 18 E CA -0.175 56.208 56.400 -0.029 0.000 0.866 18 E CB 0.166 29.841 29.700 -0.041 0.000 0.916 18 E HN 0.160 nan 8.360 nan 0.000 0.500 19 R N 0.010 120.495 120.500 -0.025 0.000 3.502 19 R HA -0.162 4.178 4.340 0.001 0.000 0.266 19 R C -0.477 175.806 176.300 -0.029 0.000 1.077 19 R CA 0.134 56.221 56.100 -0.022 0.000 0.718 19 R CB -2.436 27.855 30.300 -0.016 0.000 1.120 19 R HN -0.021 nan 8.270 nan 0.000 0.457 20 V N 1.466 121.355 119.914 -0.043 0.000 2.529 20 V HA 0.088 4.208 4.120 0.001 0.000 0.292 20 V C -1.421 174.650 176.094 -0.039 0.000 1.028 20 V CA -0.995 61.278 62.300 -0.046 0.000 1.074 20 V CB 0.769 32.548 31.823 -0.073 0.000 0.958 20 V HN 0.043 nan 8.190 nan 0.000 0.481 21 P HA 0.274 nan 4.420 nan 0.000 0.268 21 P C -0.676 176.612 177.300 -0.021 0.000 1.205 21 P CA 0.192 63.279 63.100 -0.022 0.000 0.771 21 P CB 0.782 32.472 31.700 -0.016 0.000 0.858 22 V N -0.311 119.590 119.914 -0.021 0.000 3.159 22 V HA 0.753 4.873 4.120 0.001 0.000 0.308 22 V C -0.741 175.341 176.094 -0.021 0.000 1.190 22 V CA -0.779 61.514 62.300 -0.011 0.000 1.037 22 V CB 2.336 34.150 31.823 -0.014 0.000 1.060 22 V HN 0.302 nan 8.190 nan 0.000 0.437 23 S N 2.106 117.802 115.700 -0.006 0.000 2.502 23 S HA 0.772 5.242 4.470 0.001 0.000 0.304 23 S C -0.596 173.970 174.600 -0.056 0.000 1.097 23 S CA -0.417 57.732 58.200 -0.084 0.000 1.045 23 S CB 1.125 64.268 63.200 -0.094 0.000 1.019 23 S HN 0.681 nan 8.310 nan 0.000 0.481 24 I N 3.463 123.953 120.570 -0.134 0.000 2.382 24 I HA 0.337 4.507 4.170 0.001 0.000 0.286 24 I C -1.291 174.751 176.117 -0.124 0.000 1.002 24 I CA -0.646 60.630 61.300 -0.040 0.000 1.135 24 I CB 1.035 39.021 38.000 -0.023 0.000 1.288 24 I HN 0.570 nan 8.210 nan 0.000 0.448 25 Y N 6.298 126.605 120.300 0.012 0.000 2.327 25 Y HA 0.450 5.000 4.550 0.000 0.000 0.336 25 Y C 0.271 176.182 175.900 0.018 0.000 1.035 25 Y CA -0.385 57.724 58.100 0.014 0.000 1.165 25 Y CB 0.999 39.466 38.460 0.011 0.000 1.181 25 Y HN 0.328 nan 8.280 nan 0.000 0.494 26 L N 3.213 124.518 121.223 0.136 0.000 2.416 26 L HA 0.239 4.579 4.340 0.001 0.000 0.262 26 L C 1.438 178.374 176.870 0.110 0.000 1.093 26 L CA -0.780 54.122 54.840 0.103 0.000 0.801 26 L CB 0.971 43.073 42.059 0.070 0.000 1.191 26 L HN 0.610 nan 8.230 nan 0.000 0.459 27 V N -1.233 118.737 119.914 0.093 0.000 2.568 27 V HA -0.232 3.888 4.120 0.001 0.000 0.253 27 V C 1.541 177.674 176.094 0.066 0.000 1.072 27 V CA 1.927 64.272 62.300 0.076 0.000 1.084 27 V CB -1.236 30.631 31.823 0.073 0.000 0.676 27 V HN 1.034 nan 8.190 nan 0.000 0.469 28 N N 0.984 119.724 118.700 0.067 0.000 2.398 28 N HA 0.318 5.058 4.740 0.001 0.000 0.188 28 N C 1.397 176.943 175.510 0.059 0.000 1.122 28 N CA 0.989 54.072 53.050 0.054 0.000 0.866 28 N CB 0.469 38.985 38.487 0.047 0.000 0.970 28 N HN 0.790 nan 8.380 nan 0.000 0.462 29 G N -0.294 108.555 108.800 0.081 0.000 2.232 29 G HA2 -0.238 3.723 3.960 0.001 0.000 0.226 29 G HA3 -0.238 3.723 3.960 0.001 0.000 0.226 29 G C -0.050 174.914 174.900 0.106 0.000 0.996 29 G CA -0.090 45.070 45.100 0.101 0.000 0.626 29 G HN 0.326 nan 8.290 nan 0.000 0.509 30 I N 1.530 122.139 120.570 0.066 0.000 2.710 30 I HA 0.202 4.372 4.170 0.001 0.000 0.286 30 I C 0.773 176.872 176.117 -0.029 0.000 1.181 30 I CA 0.502 61.815 61.300 0.022 0.000 1.430 30 I CB 0.980 38.987 38.000 0.012 0.000 1.367 30 I HN 0.096 nan 8.210 nan 0.000 0.577 31 K N 7.680 128.009 120.400 -0.118 0.000 2.367 31 K HA 0.521 4.841 4.320 0.001 0.000 0.263 31 K C -1.262 175.191 176.600 -0.245 0.000 1.000 31 K CA -0.569 55.507 56.287 -0.353 0.000 0.891 31 K CB 0.816 33.047 32.500 -0.448 0.000 1.117 31 K HN 0.520 nan 8.250 nan 0.000 0.443 32 L N 3.481 124.566 121.223 -0.230 0.000 2.343 32 L HA 0.433 4.773 4.340 0.001 0.000 0.275 32 L C -0.113 176.668 176.870 -0.149 0.000 1.056 32 L CA -0.821 53.937 54.840 -0.138 0.000 0.804 32 L CB 1.717 43.725 42.059 -0.084 0.000 1.203 32 L HN 0.610 nan 8.230 nan 0.000 0.440 33 Q N 0.673 120.415 119.800 -0.097 0.000 2.397 33 Q HA 0.774 5.114 4.340 0.001 0.000 0.275 33 Q C -0.283 175.687 176.000 -0.050 0.000 1.090 33 Q CA -0.569 55.187 55.803 -0.079 0.000 0.809 33 Q CB 3.014 31.709 28.738 -0.072 0.000 1.362 33 Q HN 0.858 nan 8.270 nan 0.000 0.431 34 G N 0.927 109.704 108.800 -0.039 0.000 2.491 34 G HA2 0.097 4.058 3.960 0.001 0.000 0.183 34 G HA3 0.097 4.058 3.960 0.001 0.000 0.183 34 G C -1.957 172.929 174.900 -0.024 0.000 1.221 34 G CA -0.451 44.632 45.100 -0.028 0.000 0.996 34 G HN 0.623 nan 8.290 nan 0.000 0.474 35 Q N -0.692 119.096 119.800 -0.019 0.000 2.379 35 Q HA 0.704 5.044 4.340 0.001 0.000 0.278 35 Q C -1.253 174.743 176.000 -0.007 0.000 1.068 35 Q CA -1.010 54.783 55.803 -0.016 0.000 0.816 35 Q CB 2.284 31.013 28.738 -0.015 0.000 1.387 35 Q HN 0.583 nan 8.270 nan 0.000 0.413 36 I N 2.908 123.477 120.570 -0.001 0.000 2.505 36 I HA -0.026 4.144 4.170 0.001 0.000 0.287 36 I C 0.981 177.124 176.117 0.044 0.000 1.104 36 I CA 0.247 61.564 61.300 0.028 0.000 1.387 36 I CB 0.596 38.616 38.000 0.034 0.000 1.404 36 I HN 0.789 nan 8.210 nan 0.000 0.528 37 E N 3.733 123.957 120.200 0.040 0.000 2.086 37 E HA -0.015 4.335 4.350 0.001 0.000 0.190 37 E C 0.337 176.957 176.600 0.033 0.000 0.975 37 E CA 0.670 57.084 56.400 0.024 0.000 0.813 37 E CB 0.345 30.048 29.700 0.005 0.000 0.768 37 E HN 0.811 nan 8.360 nan 0.000 0.457 38 S N -0.888 114.850 115.700 0.064 0.000 2.656 38 S HA 0.546 5.016 4.470 0.001 0.000 0.265 38 S C -1.258 173.424 174.600 0.137 0.000 1.132 38 S CA -1.129 57.083 58.200 0.020 0.000 0.819 38 S CB 1.147 64.297 63.200 -0.083 0.000 1.119 38 S HN 0.222 nan 8.310 nan 0.000 0.476 39 F N -1.040 118.887 119.950 -0.037 0.000 2.770 39 F HA 0.844 5.371 4.527 0.000 0.000 0.313 39 F C -1.628 174.149 175.800 -0.038 0.000 1.154 39 F CA -0.674 57.300 58.000 -0.044 0.000 0.923 39 F CB 0.362 39.333 39.000 -0.049 0.000 1.301 39 F HN 0.867 nan 8.300 nan 0.000 0.449 40 D N -0.568 119.910 120.400 0.129 0.000 2.837 40 D HA 0.212 4.853 4.640 0.001 0.000 0.294 40 D C 0.461 176.828 176.300 0.112 0.000 1.158 40 D CA -0.333 53.692 54.000 0.042 0.000 1.073 40 D CB 0.564 41.364 40.800 -0.000 0.000 1.419 40 D HN 0.751 nan 8.370 nan 0.000 0.584 41 Q N -1.447 118.324 119.800 -0.048 0.000 2.234 41 Q HA -0.082 4.258 4.340 0.001 0.000 0.206 41 Q C 0.542 176.238 176.000 -0.505 0.000 0.980 41 Q CA 1.591 57.226 55.803 -0.280 0.000 0.869 41 Q CB -0.095 28.284 28.738 -0.600 0.000 0.912 41 Q HN 0.498 nan 8.270 nan 0.000 0.436 42 F N -1.472 118.558 119.950 0.132 0.000 2.740 42 F HA 0.180 4.707 4.527 0.000 0.000 0.304 42 F C 0.489 176.306 175.800 0.028 0.000 1.098 42 F CA -0.355 57.715 58.000 0.117 0.000 1.258 42 F CB 0.794 39.893 39.000 0.164 0.000 1.061 42 F HN -0.091 nan 8.300 nan 0.000 0.598 43 V N -1.474 118.505 119.914 0.109 0.000 3.141 43 V HA 0.678 4.798 4.120 0.001 0.000 0.312 43 V C -0.721 175.384 176.094 0.017 0.000 1.157 43 V CA -1.318 60.948 62.300 -0.056 0.000 1.041 43 V CB 2.883 34.551 31.823 -0.259 0.000 1.071 43 V HN -0.025 nan 8.190 nan 0.000 0.441 44 I N 1.989 122.546 120.570 -0.023 0.000 2.499 44 I HA 0.421 4.591 4.170 0.001 0.000 0.288 44 I C -1.273 174.843 176.117 -0.001 0.000 1.048 44 I CA -0.690 60.636 61.300 0.042 0.000 1.062 44 I CB 2.032 40.043 38.000 0.018 0.000 1.238 44 I HN 0.578 nan 8.210 nan 0.000 0.426 45 L N 7.550 128.789 121.223 0.025 0.000 2.261 45 L HA 0.443 4.784 4.340 0.001 0.000 0.289 45 L C -0.969 175.905 176.870 0.007 0.000 1.059 45 L CA -0.166 54.672 54.840 -0.002 0.000 0.816 45 L CB 0.917 42.973 42.059 -0.005 0.000 1.191 45 L HN 0.467 nan 8.230 nan 0.000 0.431 46 L N 5.883 127.102 121.223 -0.008 0.000 2.296 46 L HA 0.500 4.840 4.340 0.001 0.000 0.286 46 L C -0.499 176.364 176.870 -0.011 0.000 1.023 46 L CA -0.053 54.782 54.840 -0.008 0.000 0.812 46 L CB 0.839 42.888 42.059 -0.016 0.000 1.223 46 L HN 0.534 nan 8.230 nan 0.000 0.421 47 K N 5.466 125.860 120.400 -0.010 0.000 2.185 47 K HA 0.467 4.787 4.320 0.001 0.000 0.269 47 K C -1.053 175.539 176.600 -0.014 0.000 0.987 47 K CA -0.198 56.082 56.287 -0.011 0.000 0.865 47 K CB 0.930 33.425 32.500 -0.009 0.000 1.090 47 K HN 0.999 nan 8.250 nan 0.000 0.450 48 N N 1.707 120.398 118.700 -0.015 0.000 3.533 48 N HA 0.003 4.743 4.740 0.001 0.000 0.283 48 N C 0.733 176.235 175.510 -0.013 0.000 1.320 48 N CA -0.383 52.657 53.050 -0.016 0.000 0.767 48 N CB -0.235 38.239 38.487 -0.021 0.000 3.539 48 N HN 0.242 nan 8.380 nan 0.000 0.417 49 T N 0.533 115.079 114.554 -0.013 0.000 2.778 49 T HA 0.027 4.377 4.350 0.001 0.000 0.269 49 T C 0.915 175.610 174.700 -0.009 0.000 1.050 49 T CA 1.952 64.046 62.100 -0.010 0.000 1.137 49 T CB -0.419 68.443 68.868 -0.010 0.000 0.860 49 T HN 0.529 nan 8.240 nan 0.000 0.468 50 V N -2.632 117.277 119.914 -0.009 0.000 3.206 50 V HA 0.745 4.866 4.120 0.001 0.000 0.305 50 V C -0.628 175.460 176.094 -0.009 0.000 1.257 50 V CA -1.296 61.000 62.300 -0.008 0.000 1.057 50 V CB 2.144 33.964 31.823 -0.005 0.000 1.075 50 V HN -0.100 nan 8.190 nan 0.000 0.443 51 S N 2.080 117.775 115.700 -0.009 0.000 2.415 51 S HA 0.452 4.922 4.470 0.001 0.000 0.313 51 S C -0.230 174.364 174.600 -0.011 0.000 1.067 51 S CA -0.503 57.691 58.200 -0.010 0.000 1.099 51 S CB -0.232 62.962 63.200 -0.010 0.000 0.991 51 S HN 1.045 nan 8.310 nan 0.000 0.491 52 Q N 4.107 123.899 119.800 -0.014 0.000 2.257 52 Q HA 0.576 4.916 4.340 0.001 0.000 0.262 52 Q C -0.668 175.314 176.000 -0.029 0.000 0.997 52 Q CA -1.012 54.782 55.803 -0.015 0.000 0.873 52 Q CB 1.480 30.213 28.738 -0.009 0.000 1.312 52 Q HN 0.667 nan 8.270 nan 0.000 0.450 53 M N 2.837 122.411 119.600 -0.043 0.000 2.113 53 M HA 0.377 4.857 4.480 0.001 0.000 0.352 53 M C -1.717 174.516 176.300 -0.113 0.000 1.170 53 M CA -0.734 54.508 55.300 -0.097 0.000 1.053 53 M CB 1.278 33.795 32.600 -0.140 0.000 1.601 53 M HN 0.585 nan 8.290 nan 0.000 0.459 54 V N 5.957 125.799 119.914 -0.120 0.000 2.435 54 V HA 0.315 4.436 4.120 0.001 0.000 0.290 54 V C -0.917 175.081 176.094 -0.160 0.000 1.030 54 V CA -0.627 61.625 62.300 -0.080 0.000 0.881 54 V CB 1.248 33.052 31.823 -0.032 0.000 0.983 54 V HN 0.694 nan 8.190 nan 0.000 0.445 55 Y N 3.433 123.651 120.300 -0.135 0.000 2.402 55 Y HA 0.166 4.716 4.550 0.000 0.000 0.333 55 Y C 1.583 177.312 175.900 -0.285 0.000 1.076 55 Y CA 0.042 57.959 58.100 -0.306 0.000 1.299 55 Y CB 0.917 38.961 38.460 -0.693 0.000 1.197 55 Y HN 0.591 nan 8.280 nan 0.000 0.517 56 K N 1.570 121.957 120.400 -0.023 0.000 2.152 56 K HA -0.218 4.102 4.320 0.001 0.000 0.206 56 K C 1.841 178.484 176.600 0.071 0.000 1.048 56 K CA 1.618 57.923 56.287 0.030 0.000 0.933 56 K CB -0.216 32.329 32.500 0.075 0.000 0.721 56 K HN 0.851 nan 8.250 nan 0.000 0.447 57 H N -1.066 118.125 119.070 0.201 0.000 2.518 57 H HA 0.021 4.578 4.556 0.001 0.000 0.289 57 H C 1.478 176.867 175.328 0.101 0.000 1.051 57 H CA 0.951 57.082 56.048 0.138 0.000 1.280 57 H CB 0.018 29.851 29.762 0.117 0.000 1.380 57 H HN 0.151 nan 8.280 nan 0.000 0.566 58 A N 1.477 124.416 122.820 0.199 0.000 2.238 58 A HA 0.266 4.586 4.320 0.001 0.000 0.210 58 A C 1.091 178.744 177.584 0.115 0.000 1.179 58 A CA -0.401 51.754 52.037 0.196 0.000 0.827 58 A CB 0.020 19.123 19.000 0.172 0.000 0.856 58 A HN 0.251 nan 8.150 nan 0.000 0.488 59 I N 0.960 121.584 120.570 0.089 0.000 2.428 59 I HA 0.119 4.289 4.170 0.001 0.000 0.289 59 I C 1.537 177.699 176.117 0.076 0.000 1.019 59 I CA -0.021 61.324 61.300 0.075 0.000 1.351 59 I CB 1.847 39.876 38.000 0.048 0.000 1.412 59 I HN 0.335 nan 8.210 nan 0.000 0.513 60 S N 2.919 118.670 115.700 0.085 0.000 2.444 60 S HA 0.118 4.588 4.470 0.001 0.000 0.223 60 S C 0.745 175.374 174.600 0.048 0.000 1.054 60 S CA 0.423 58.661 58.200 0.063 0.000 0.947 60 S CB 0.178 63.416 63.200 0.064 0.000 0.850 60 S HN 0.754 nan 8.310 nan 0.000 0.527 61 T N -0.875 113.732 114.554 0.088 0.000 2.883 61 T HA 0.725 5.075 4.350 0.001 0.000 0.301 61 T C -1.354 173.431 174.700 0.141 0.000 1.158 61 T CA -0.794 61.351 62.100 0.074 0.000 1.007 61 T CB 1.889 70.770 68.868 0.022 0.000 1.186 61 T HN 0.130 nan 8.240 nan 0.000 0.499 62 V N 1.930 121.909 119.914 0.108 0.000 2.407 62 V HA 0.573 4.693 4.120 0.001 0.000 0.291 62 V C -0.616 175.581 176.094 0.171 0.000 1.018 62 V CA -0.725 61.659 62.300 0.141 0.000 0.842 62 V CB 1.590 33.492 31.823 0.132 0.000 0.996 62 V HN 0.898 nan 8.190 nan 0.000 0.426 63 V N 7.130 127.155 119.914 0.185 0.000 2.326 63 V HA 0.382 4.502 4.120 0.001 0.000 0.281 63 V C -2.396 173.769 176.094 0.119 0.000 1.015 63 V CA -2.003 60.397 62.300 0.167 0.000 0.823 63 V CB 1.566 33.516 31.823 0.211 0.000 1.009 63 V HN 0.685 nan 8.190 nan 0.000 0.436 64 P HA 0.092 nan 4.420 nan 0.000 0.269 64 P C 1.032 178.352 177.300 0.034 0.000 1.209 64 P CA 0.028 63.147 63.100 0.033 0.000 0.776 64 P CB 0.726 32.426 31.700 0.000 0.000 0.876 65 S N 2.676 118.384 115.700 0.014 0.000 2.481 65 S HA -0.078 4.392 4.470 0.001 0.000 0.231 65 S C 0.669 175.277 174.600 0.013 0.000 0.996 65 S CA 0.339 58.549 58.200 0.016 0.000 0.942 65 S CB -0.462 62.740 63.200 0.004 0.000 0.768 65 S HN 0.604 nan 8.310 nan 0.000 0.520 66 R N -0.621 119.882 120.500 0.005 0.000 2.764 66 R HA 0.652 4.993 4.340 0.001 0.000 0.270 66 R C -3.622 172.680 176.300 0.003 0.000 1.014 66 R CA -2.167 53.935 56.100 0.004 0.000 0.904 66 R CB -0.365 29.933 30.300 -0.004 0.000 1.236 66 R HN -0.083 nan 8.270 nan 0.000 0.466 67 P HA 0.042 nan 4.420 nan 0.000 0.266 67 P C -0.816 176.482 177.300 -0.004 0.000 1.195 67 P CA -0.391 62.716 63.100 0.011 0.000 0.768 67 P CB 0.792 32.499 31.700 0.012 0.000 0.838 68 V N 0.606 120.519 119.914 -0.003 0.000 2.789 68 V HA 0.606 4.727 4.120 0.001 0.000 0.311 68 V C -0.462 175.629 176.094 -0.005 0.000 1.073 68 V CA -1.104 61.176 62.300 -0.032 0.000 0.921 68 V CB 2.324 34.080 31.823 -0.111 0.000 1.009 68 V HN 0.375 nan 8.190 nan 0.000 0.426 69 R N 2.766 123.259 120.500 -0.013 0.000 2.294 69 R HA 0.659 4.999 4.340 0.001 0.000 0.319 69 R C -1.313 174.989 176.300 0.004 0.000 0.984 69 R CA -0.733 55.369 56.100 0.004 0.000 0.861 69 R CB 1.295 31.595 30.300 0.001 0.000 1.104 69 R HN 0.769 nan 8.270 nan 0.000 0.451 70 L N 5.574 126.815 121.223 0.029 0.000 2.395 70 L HA 0.384 4.724 4.340 0.001 0.000 0.269 70 L C -1.515 175.370 176.870 0.025 0.000 1.133 70 L CA -1.362 53.500 54.840 0.037 0.000 0.812 70 L CB 0.104 42.206 42.059 0.071 0.000 1.125 70 L HN 0.627 nan 8.230 nan 0.000 0.452 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P CA 0.000 63.111 63.100 0.019 0.000 0.800 71 P CB 0.000 31.713 31.700 0.021 0.000 0.726