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_A DATA FIRST_RESID 3 DATA SEQUENCE KGHSLQDPYL NTLRKERVPV SIYLVNGIKL QGQIESFDQF VILLKNTVSQ DATA SEQUENCE MVYKTAISTV 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 0.000 176.600 176.600 0.000 0.000 0.000 3 K CA 0.000 56.284 56.287 -0.005 0.000 0.000 3 K CB 0.000 32.495 32.500 -0.009 0.000 0.000 4 G N 0.252 109.055 108.800 0.006 0.000 2.429 4 G HA2 0.229 4.193 3.960 0.006 0.000 0.300 4 G HA3 0.229 4.193 3.960 0.006 0.000 0.300 4 G C -1.181 173.743 174.900 0.040 0.000 1.598 4 G CA -0.306 44.810 45.100 0.027 0.000 0.863 4 G HN 0.502 nan 8.290 nan 0.000 0.614 5 H N 0.964 120.030 119.070 -0.006 0.000 2.428 5 H HA 0.375 4.934 4.556 0.005 0.000 0.323 5 H C 0.704 176.029 175.328 -0.006 0.000 1.091 5 H CA 1.524 57.570 56.048 -0.003 0.000 1.501 5 H CB 0.593 30.357 29.762 0.003 0.000 1.508 5 H HN 0.504 nan 8.280 nan 0.000 0.608 6 S N 0.393 116.295 115.700 0.337 0.000 2.669 6 S HA 0.312 4.786 4.470 0.006 0.000 0.315 6 S C 1.023 175.682 174.600 0.098 0.000 1.106 6 S CA -0.672 57.626 58.200 0.162 0.000 1.107 6 S CB 0.287 63.596 63.200 0.181 0.000 0.990 6 S HN 0.406 nan 8.310 nan 0.000 0.471 7 L N 3.993 125.241 121.223 0.043 0.000 2.249 7 L HA 0.089 4.432 4.340 0.006 0.000 0.207 7 L C 2.758 179.636 176.870 0.014 0.000 1.090 7 L CA 0.529 55.380 54.840 0.019 0.000 0.802 7 L CB -0.315 41.721 42.059 -0.038 0.000 0.947 7 L HN 0.666 nan 8.230 nan 0.000 0.453 8 Q N 0.461 120.250 119.800 -0.019 0.000 2.061 8 Q HA -0.238 4.105 4.340 0.006 0.000 0.204 8 Q C 1.648 177.637 176.000 -0.017 0.000 0.984 8 Q CA 2.080 57.856 55.803 -0.045 0.000 0.846 8 Q CB 0.130 28.831 28.738 -0.062 0.000 0.902 8 Q HN 0.456 nan 8.270 nan 0.000 0.421 9 D N -0.242 120.184 120.400 0.043 0.000 2.084 9 D HA -0.120 4.523 4.640 0.006 0.000 0.194 9 D C -0.927 175.444 176.300 0.118 0.000 0.990 9 D CA 1.272 55.345 54.000 0.122 0.000 0.826 9 D CB -1.535 39.378 40.800 0.188 0.000 0.971 9 D HN 0.336 nan 8.370 nan 0.000 0.453 10 P HA -0.117 nan 4.420 nan 0.000 0.218 10 P C 1.337 178.687 177.300 0.083 0.000 1.149 10 P CA 0.875 64.029 63.100 0.090 0.000 0.817 10 P CB -0.102 31.640 31.700 0.071 0.000 0.785 11 Y N 0.603 120.873 120.300 -0.050 0.000 2.114 11 Y HA -0.171 4.382 4.550 0.005 0.000 0.284 11 Y C 2.093 177.919 175.900 -0.124 0.000 1.143 11 Y CA 1.560 59.616 58.100 -0.073 0.000 1.135 11 Y CB -0.956 37.457 38.460 -0.078 0.000 0.980 11 Y HN -0.245 nan 8.280 nan 0.000 0.499 12 L N 0.159 121.337 121.223 -0.074 0.000 2.083 12 L HA -0.252 4.092 4.340 0.006 0.000 0.209 12 L C 2.218 178.970 176.870 -0.197 0.000 1.083 12 L CA 1.193 55.811 54.840 -0.370 0.000 0.752 12 L CB -0.666 40.746 42.059 -1.078 0.000 0.899 12 L HN 0.328 nan 8.230 nan 0.000 0.433 13 N N -0.443 118.269 118.700 0.020 0.000 2.120 13 N HA -0.138 4.606 4.740 0.006 0.000 0.188 13 N C 1.823 177.367 175.510 0.057 0.000 1.024 13 N CA 1.810 54.977 53.050 0.196 0.000 0.852 13 N CB -0.199 38.420 38.487 0.220 0.000 1.003 13 N HN 0.273 nan 8.380 nan 0.000 0.424 14 T N 2.101 116.640 114.554 -0.025 0.000 2.708 14 T HA -0.040 4.313 4.350 0.006 0.000 0.266 14 T C 2.167 176.810 174.700 -0.096 0.000 1.037 14 T CA 0.752 62.811 62.100 -0.068 0.000 1.146 14 T CB -0.233 68.567 68.868 -0.113 0.000 0.865 14 T HN 0.148 nan 8.240 nan 0.000 0.435 15 L N 0.378 121.504 121.223 -0.163 0.000 2.083 15 L HA -0.076 4.268 4.340 0.006 0.000 0.209 15 L C 2.840 179.678 176.870 -0.053 0.000 1.083 15 L CA 1.327 56.080 54.840 -0.145 0.000 0.752 15 L CB -0.492 41.443 42.059 -0.206 0.000 0.899 15 L HN 0.161 nan 8.230 nan 0.000 0.433 16 R N 0.743 121.244 120.500 0.002 0.000 2.064 16 R HA -0.171 4.173 4.340 0.006 0.000 0.228 16 R C 2.367 178.687 176.300 0.034 0.000 1.144 16 R CA 1.581 57.718 56.100 0.061 0.000 0.932 16 R CB -0.087 30.320 30.300 0.178 0.000 0.833 16 R HN 0.200 nan 8.270 nan 0.000 0.429 17 K N 0.283 120.703 120.400 0.033 0.000 2.074 17 K HA -0.170 4.154 4.320 0.006 0.000 0.209 17 K C 1.681 178.280 176.600 -0.001 0.000 1.048 17 K CA 1.996 58.292 56.287 0.016 0.000 0.926 17 K CB -0.029 32.480 32.500 0.015 0.000 0.713 17 K HN 0.407 nan 8.250 nan 0.000 0.444 18 E N 0.301 120.492 120.200 -0.014 0.000 2.476 18 E HA 0.050 4.404 4.350 0.006 0.000 0.191 18 E C -0.509 176.079 176.600 -0.020 0.000 1.064 18 E CA -0.147 56.240 56.400 -0.021 0.000 0.866 18 E CB 0.236 29.916 29.700 -0.033 0.000 0.952 18 E HN 0.161 nan 8.360 nan 0.000 0.492 19 R N 0.312 120.803 120.500 -0.015 0.000 3.416 19 R HA -0.151 4.193 4.340 0.006 0.000 0.263 19 R C -0.675 175.613 176.300 -0.020 0.000 1.053 19 R CA 0.111 56.204 56.100 -0.012 0.000 0.705 19 R CB -2.205 28.090 30.300 -0.007 0.000 1.124 19 R HN -0.006 nan 8.270 nan 0.000 0.444 20 V N 1.796 121.690 119.914 -0.033 0.000 2.455 20 V HA 0.137 4.261 4.120 0.006 0.000 0.273 20 V C -1.556 174.518 176.094 -0.032 0.000 1.045 20 V CA -1.399 60.877 62.300 -0.040 0.000 0.976 20 V CB 1.199 32.982 31.823 -0.067 0.000 0.993 20 V HN 0.050 nan 8.190 nan 0.000 0.475 21 P HA 0.105 nan 4.420 nan 0.000 0.262 21 P C -0.556 176.736 177.300 -0.013 0.000 1.182 21 P CA 0.467 63.558 63.100 -0.015 0.000 0.761 21 P CB 0.466 32.160 31.700 -0.010 0.000 0.795 22 V N 0.551 120.459 119.914 -0.010 0.000 3.040 22 V HA 0.750 4.873 4.120 0.006 0.000 0.312 22 V C -0.552 175.542 176.094 -0.001 0.000 1.115 22 V CA -0.824 61.478 62.300 0.004 0.000 0.998 22 V CB 2.440 34.266 31.823 0.005 0.000 1.042 22 V HN 0.296 nan 8.190 nan 0.000 0.433 23 S N 2.763 118.476 115.700 0.021 0.000 2.449 23 S HA 0.731 5.204 4.470 0.006 0.000 0.310 23 S C -0.467 174.119 174.600 -0.023 0.000 1.096 23 S CA -0.391 57.777 58.200 -0.052 0.000 1.095 23 S CB 1.039 64.201 63.200 -0.064 0.000 1.007 23 S HN 0.676 nan 8.310 nan 0.000 0.474 24 I N 3.602 124.107 120.570 -0.107 0.000 2.330 24 I HA 0.308 4.482 4.170 0.006 0.000 0.289 24 I C -1.178 174.871 176.117 -0.113 0.000 1.001 24 I CA -0.632 60.656 61.300 -0.020 0.000 1.193 24 I CB 0.742 38.743 38.000 0.001 0.000 1.345 24 I HN 0.572 nan 8.210 nan 0.000 0.461 25 Y N 6.352 126.664 120.300 0.020 0.000 2.313 25 Y HA 0.435 4.988 4.550 0.006 0.000 0.332 25 Y C 0.341 176.253 175.900 0.021 0.000 1.071 25 Y CA -0.349 57.762 58.100 0.018 0.000 1.169 25 Y CB 0.881 39.350 38.460 0.014 0.000 1.192 25 Y HN 0.345 nan 8.280 nan 0.000 0.487 26 L N 2.940 124.243 121.223 0.132 0.000 2.431 26 L HA 0.265 4.609 4.340 0.006 0.000 0.260 26 L C 1.365 178.292 176.870 0.095 0.000 1.098 26 L CA -0.852 54.045 54.840 0.095 0.000 0.800 26 L CB 0.986 43.082 42.059 0.061 0.000 1.210 26 L HN 0.596 nan 8.230 nan 0.000 0.465 27 V N -1.567 118.390 119.914 0.072 0.000 3.026 27 V HA -0.151 3.972 4.120 0.006 0.000 0.265 27 V C 1.176 177.300 176.094 0.049 0.000 1.121 27 V CA 1.546 63.880 62.300 0.057 0.000 1.142 27 V CB -1.280 30.570 31.823 0.045 0.000 0.730 27 V HN 1.013 nan 8.190 nan 0.000 0.503 28 N N 0.389 119.120 118.700 0.052 0.000 2.251 28 N HA 0.344 5.088 4.740 0.006 0.000 0.217 28 N C 1.307 176.849 175.510 0.053 0.000 1.124 28 N CA 0.337 53.413 53.050 0.043 0.000 0.843 28 N CB 0.471 38.978 38.487 0.034 0.000 1.024 28 N HN 0.676 nan 8.380 nan 0.000 0.501 29 G N 0.253 109.100 108.800 0.077 0.000 2.253 29 G HA2 -0.296 3.668 3.960 0.006 0.000 0.251 29 G HA3 -0.296 3.668 3.960 0.006 0.000 0.251 29 G C 0.033 175.002 174.900 0.115 0.000 0.998 29 G CA 0.180 45.343 45.100 0.106 0.000 0.621 29 G HN 0.408 nan 8.290 nan 0.000 0.524 30 I N 1.371 121.980 120.570 0.065 0.000 2.710 30 I HA 0.165 4.338 4.170 0.006 0.000 0.286 30 I C 0.827 176.919 176.117 -0.042 0.000 1.181 30 I CA 0.498 61.810 61.300 0.019 0.000 1.430 30 I CB 0.905 38.910 38.000 0.009 0.000 1.367 30 I HN 0.154 nan 8.210 nan 0.000 0.577 31 K N 7.538 127.859 120.400 -0.132 0.000 2.265 31 K HA 0.561 4.885 4.320 0.006 0.000 0.267 31 K C -1.218 175.236 176.600 -0.244 0.000 0.994 31 K CA -0.577 55.489 56.287 -0.367 0.000 0.860 31 K CB 0.889 33.112 32.500 -0.462 0.000 1.099 31 K HN 0.514 nan 8.250 nan 0.000 0.448 32 L N 3.415 124.496 121.223 -0.237 0.000 2.344 32 L HA 0.465 4.808 4.340 0.006 0.000 0.272 32 L C -0.211 176.573 176.870 -0.142 0.000 1.035 32 L CA -0.947 53.811 54.840 -0.136 0.000 0.807 32 L CB 1.795 43.807 42.059 -0.078 0.000 1.237 32 L HN 0.641 nan 8.230 nan 0.000 0.442 33 Q N 0.597 120.344 119.800 -0.089 0.000 2.389 33 Q HA 0.787 5.130 4.340 0.006 0.000 0.277 33 Q C -0.469 175.508 176.000 -0.038 0.000 1.082 33 Q CA -0.710 55.052 55.803 -0.068 0.000 0.810 33 Q CB 3.127 31.827 28.738 -0.064 0.000 1.374 33 Q HN 0.874 nan 8.270 nan 0.000 0.422 34 G N 0.927 109.710 108.800 -0.027 0.000 2.345 34 G HA2 0.153 4.117 3.960 0.006 0.000 0.285 34 G HA3 0.153 4.117 3.960 0.006 0.000 0.285 34 G C -1.911 172.982 174.900 -0.012 0.000 1.297 34 G CA -0.805 44.285 45.100 -0.017 0.000 0.875 34 G HN 0.357 nan 8.290 nan 0.000 0.506 35 Q N -0.513 119.283 119.800 -0.006 0.000 2.306 35 Q HA 0.690 5.034 4.340 0.006 0.000 0.265 35 Q C 0.084 176.089 176.000 0.009 0.000 1.022 35 Q CA -0.558 55.243 55.803 -0.002 0.000 0.853 35 Q CB 2.334 31.071 28.738 -0.002 0.000 1.327 35 Q HN 0.520 nan 8.270 nan 0.000 0.449 36 I N 2.320 122.899 120.570 0.015 0.000 2.421 36 I HA -0.027 4.146 4.170 0.006 0.000 0.291 36 I C 1.289 177.446 176.117 0.065 0.000 1.089 36 I CA 0.312 61.640 61.300 0.046 0.000 1.354 36 I CB 0.707 38.737 38.000 0.050 0.000 1.413 36 I HN 0.842 nan 8.210 nan 0.000 0.513 37 E N 4.334 124.569 120.200 0.059 0.000 2.051 37 E HA -0.074 4.279 4.350 0.006 0.000 0.189 37 E C 0.597 177.233 176.600 0.060 0.000 0.979 37 E CA 0.582 57.009 56.400 0.044 0.000 0.803 37 E CB 0.488 30.202 29.700 0.024 0.000 0.761 37 E HN 0.612 nan 8.360 nan 0.000 0.451 38 S N -2.156 113.601 115.700 0.094 0.000 2.636 38 S HA 0.527 5.001 4.470 0.006 0.000 0.266 38 S C -1.936 172.779 174.600 0.192 0.000 1.147 38 S CA -0.583 57.658 58.200 0.068 0.000 0.815 38 S CB 0.718 63.895 63.200 -0.038 0.000 1.119 38 S HN 0.255 nan 8.310 nan 0.000 0.470 39 F N 0.523 120.466 119.950 -0.012 0.000 2.741 39 F HA 0.824 5.356 4.527 0.009 0.000 0.311 39 F C -1.072 174.721 175.800 -0.012 0.000 1.149 39 F CA -0.770 57.222 58.000 -0.014 0.000 0.930 39 F CB 0.487 39.483 39.000 -0.007 0.000 1.312 39 F HN 0.653 nan 8.300 nan 0.000 0.450 40 D N -0.539 119.938 120.400 0.128 0.000 2.904 40 D HA 0.204 4.848 4.640 0.006 0.000 0.290 40 D C 0.563 176.930 176.300 0.113 0.000 1.180 40 D CA -0.201 53.823 54.000 0.040 0.000 1.065 40 D CB 0.429 41.236 40.800 0.011 0.000 1.386 40 D HN 0.745 nan 8.370 nan 0.000 0.599 41 Q N -1.341 118.442 119.800 -0.028 0.000 2.170 41 Q HA -0.071 4.273 4.340 0.006 0.000 0.203 41 Q C 0.613 176.332 176.000 -0.469 0.000 0.976 41 Q CA 1.597 57.225 55.803 -0.290 0.000 0.858 41 Q CB -0.124 28.301 28.738 -0.522 0.000 0.907 41 Q HN 0.503 nan 8.270 nan 0.000 0.433 42 F N -0.974 119.028 119.950 0.086 0.000 2.752 42 F HA 0.199 4.726 4.527 0.001 0.000 0.310 42 F C 0.408 176.231 175.800 0.038 0.000 1.097 42 F CA -0.363 57.689 58.000 0.087 0.000 1.238 42 F CB 1.061 40.133 39.000 0.120 0.000 1.061 42 F HN -0.052 nan 8.300 nan 0.000 0.591 43 V N -1.386 118.609 119.914 0.134 0.000 3.102 43 V HA 0.661 4.785 4.120 0.006 0.000 0.312 43 V C -0.720 175.410 176.094 0.059 0.000 1.135 43 V CA -1.305 60.987 62.300 -0.014 0.000 1.022 43 V CB 2.800 34.493 31.823 -0.217 0.000 1.056 43 V HN -0.010 nan 8.190 nan 0.000 0.436 44 I N 2.583 123.167 120.570 0.024 0.000 2.466 44 I HA 0.439 4.613 4.170 0.006 0.000 0.289 44 I C -1.153 174.984 176.117 0.033 0.000 1.026 44 I CA -0.706 60.640 61.300 0.078 0.000 1.078 44 I CB 1.939 39.970 38.000 0.052 0.000 1.249 44 I HN 0.581 nan 8.210 nan 0.000 0.429 45 L N 7.629 128.885 121.223 0.055 0.000 2.260 45 L HA 0.491 4.835 4.340 0.006 0.000 0.289 45 L C -1.030 175.859 176.870 0.031 0.000 1.057 45 L CA -0.116 54.738 54.840 0.023 0.000 0.811 45 L CB 0.975 43.043 42.059 0.015 0.000 1.184 45 L HN 0.462 nan 8.230 nan 0.000 0.429 46 L N 6.307 127.539 121.223 0.015 0.000 2.331 46 L HA 0.698 5.042 4.340 0.006 0.000 0.275 46 L C -0.729 176.144 176.870 0.005 0.000 1.022 46 L CA -0.140 54.706 54.840 0.011 0.000 0.812 46 L CB 1.127 43.188 42.059 0.003 0.000 1.257 46 L HN 0.736 nan 8.230 nan 0.000 0.435 47 K N 3.528 123.930 120.400 0.004 0.000 2.523 47 K HA 0.480 4.803 4.320 0.006 0.000 0.257 47 K C -1.382 175.216 176.600 -0.003 0.000 0.932 47 K CA -0.433 55.854 56.287 0.000 0.000 0.812 47 K CB 1.985 34.486 32.500 0.003 0.000 1.326 47 K HN 0.654 nan 8.250 nan 0.000 0.433 48 N N 0.979 119.676 118.700 -0.005 0.000 2.621 48 N HA -0.063 4.680 4.740 0.006 0.000 0.362 48 N C 0.663 176.170 175.510 -0.006 0.000 0.552 48 N CA 1.206 54.253 53.050 -0.005 0.000 1.703 48 N CB -0.333 38.150 38.487 -0.007 0.000 1.399 48 N HN 0.512 nan 8.380 nan 0.000 1.904 49 T N 0.556 115.105 114.554 -0.008 0.000 2.896 49 T HA 0.289 4.642 4.350 0.006 0.000 0.263 49 T C 0.218 174.915 174.700 -0.006 0.000 1.050 49 T CA 0.998 63.094 62.100 -0.007 0.000 1.140 49 T CB 0.235 69.098 68.868 -0.009 0.000 0.877 49 T HN 0.090 nan 8.240 nan 0.000 0.457 50 V N 0.404 120.314 119.914 -0.007 0.000 2.789 50 V HA 0.542 4.666 4.120 0.006 0.000 0.311 50 V C -0.595 175.497 176.094 -0.003 0.000 1.073 50 V CA -0.895 61.403 62.300 -0.004 0.000 0.921 50 V CB 2.269 34.090 31.823 -0.004 0.000 1.009 50 V HN 0.142 nan 8.190 nan 0.000 0.426 51 S N 4.406 120.105 115.700 -0.001 0.000 2.499 51 S HA 0.706 5.180 4.470 0.006 0.000 0.279 51 S C -0.778 173.822 174.600 0.001 0.000 1.219 51 S CA -0.487 57.713 58.200 -0.000 0.000 1.062 51 S CB 0.563 63.764 63.200 0.000 0.000 0.978 51 S HN 0.809 nan 8.310 nan 0.000 0.489 52 Q N 3.317 123.117 119.800 -0.000 0.000 2.426 52 Q HA 0.422 4.766 4.340 0.006 0.000 0.278 52 Q C -1.476 174.519 176.000 -0.008 0.000 1.007 52 Q CA -0.858 54.945 55.803 0.001 0.000 0.850 52 Q CB 1.362 30.103 28.738 0.005 0.000 1.427 52 Q HN 0.641 nan 8.270 nan 0.000 0.391 53 M N 2.814 122.402 119.600 -0.019 0.000 2.129 53 M HA 0.438 4.922 4.480 0.006 0.000 0.348 53 M C -1.644 174.610 176.300 -0.076 0.000 1.116 53 M CA -0.723 54.538 55.300 -0.065 0.000 1.022 53 M CB 1.317 33.855 32.600 -0.105 0.000 1.599 53 M HN 0.604 nan 8.290 nan 0.000 0.449 54 V N 6.074 125.944 119.914 -0.074 0.000 2.398 54 V HA 0.291 4.415 4.120 0.006 0.000 0.286 54 V C -0.859 175.199 176.094 -0.061 0.000 1.026 54 V CA -0.624 61.667 62.300 -0.014 0.000 0.868 54 V CB 0.988 32.823 31.823 0.021 0.000 0.982 54 V HN 0.679 nan 8.190 nan 0.000 0.443 55 Y N 3.527 123.865 120.300 0.064 0.000 2.402 55 Y HA 0.152 4.704 4.550 0.004 0.000 0.333 55 Y C 1.603 177.554 175.900 0.086 0.000 1.076 55 Y CA 0.017 58.168 58.100 0.085 0.000 1.299 55 Y CB 0.792 39.293 38.460 0.068 0.000 1.197 55 Y HN 0.584 nan 8.280 nan 0.000 0.517 56 K N 0.531 121.066 120.400 0.226 0.000 2.211 56 K HA -0.160 4.163 4.320 0.006 0.000 0.204 56 K C 1.839 178.535 176.600 0.160 0.000 1.047 56 K CA 1.743 58.124 56.287 0.158 0.000 0.935 56 K CB -0.191 32.386 32.500 0.129 0.000 0.728 56 K HN 0.825 nan 8.250 nan 0.000 0.452 57 T N -0.961 113.719 114.554 0.209 0.000 2.897 57 T HA -0.111 4.243 4.350 0.006 0.000 0.271 57 T C 1.791 176.555 174.700 0.107 0.000 1.084 57 T CA 1.194 63.380 62.100 0.143 0.000 1.123 57 T CB -0.129 68.812 68.868 0.121 0.000 0.865 57 T HN 0.185 nan 8.240 nan 0.000 0.496 58 A N 0.245 123.142 122.820 0.128 0.000 2.348 58 A HA 0.548 4.872 4.320 0.006 0.000 0.224 58 A C 0.761 178.398 177.584 0.089 0.000 1.227 58 A CA -0.499 51.597 52.037 0.098 0.000 0.885 58 A CB -0.103 18.962 19.000 0.109 0.000 0.933 58 A HN 0.570 nan 8.150 nan 0.000 0.506 59 I N 0.939 121.563 120.570 0.090 0.000 2.396 59 I HA 0.135 4.308 4.170 0.006 0.000 0.292 59 I C 1.516 177.675 176.117 0.069 0.000 0.999 59 I CA -0.088 61.260 61.300 0.081 0.000 1.310 59 I CB 1.995 40.038 38.000 0.072 0.000 1.404 59 I HN 0.345 nan 8.210 nan 0.000 0.496 60 S N 2.616 118.365 115.700 0.082 0.000 2.444 60 S HA 0.087 4.560 4.470 0.006 0.000 0.223 60 S C 0.752 175.379 174.600 0.046 0.000 1.054 60 S CA 0.056 58.291 58.200 0.057 0.000 0.947 60 S CB 0.492 63.727 63.200 0.058 0.000 0.850 60 S HN 0.677 nan 8.310 nan 0.000 0.527 61 T N 0.986 115.593 114.554 0.089 0.000 2.956 61 T HA 0.585 4.939 4.350 0.006 0.000 0.312 61 T C -1.969 172.821 174.700 0.151 0.000 1.151 61 T CA -0.552 61.590 62.100 0.071 0.000 1.024 61 T CB 1.858 70.727 68.868 0.003 0.000 1.140 61 T HN 0.107 nan 8.240 nan 0.000 0.473 62 V N 4.649 124.631 119.914 0.113 0.000 2.384 62 V HA 0.617 4.741 4.120 0.006 0.000 0.287 62 V C -0.374 175.832 176.094 0.185 0.000 1.020 62 V CA -0.616 61.778 62.300 0.157 0.000 0.850 62 V CB 1.609 33.526 31.823 0.156 0.000 0.987 62 V HN 0.751 nan 8.190 nan 0.000 0.436 63 V N 7.406 127.439 119.914 0.198 0.000 2.349 63 V HA 0.371 4.494 4.120 0.006 0.000 0.284 63 V C -2.406 173.764 176.094 0.127 0.000 1.014 63 V CA -1.833 60.572 62.300 0.174 0.000 0.826 63 V CB 1.671 33.625 31.823 0.219 0.000 1.009 63 V HN 0.713 nan 8.190 nan 0.000 0.431 64 P HA 0.149 nan 4.420 nan 0.000 0.272 64 P C 0.924 178.244 177.300 0.034 0.000 1.223 64 P CA -0.102 63.016 63.100 0.030 0.000 0.784 64 P CB 0.748 32.436 31.700 -0.020 0.000 0.923 65 S N 1.800 117.509 115.700 0.015 0.000 2.489 65 S HA -0.021 4.453 4.470 0.006 0.000 0.228 65 S C 0.612 175.218 174.600 0.010 0.000 0.995 65 S CA 0.156 58.366 58.200 0.017 0.000 0.934 65 S CB -0.472 62.733 63.200 0.008 0.000 0.771 65 S HN 0.598 nan 8.310 nan 0.000 0.522 66 R N -0.429 120.071 120.500 -0.001 0.000 2.739 66 R HA 0.647 4.991 4.340 0.006 0.000 0.271 66 R C -3.635 172.659 176.300 -0.011 0.000 1.010 66 R CA -2.160 53.938 56.100 -0.004 0.000 0.897 66 R CB -0.396 29.898 30.300 -0.010 0.000 1.236 66 R HN -0.106 nan 8.270 nan 0.000 0.466 67 P HA -0.012 nan 4.420 nan 0.000 0.265 67 P C -0.508 176.776 177.300 -0.026 0.000 1.187 67 P CA -0.426 62.672 63.100 -0.004 0.000 0.766 67 P CB 0.637 32.338 31.700 0.002 0.000 0.820 68 V N 0.919 120.812 119.914 -0.036 0.000 2.581 68 V HA 0.589 4.713 4.120 0.006 0.000 0.303 68 V C 0.299 176.371 176.094 -0.038 0.000 1.041 68 V CA -1.326 60.928 62.300 -0.078 0.000 0.907 68 V CB 1.617 33.320 31.823 -0.201 0.000 0.994 68 V HN 0.587 nan 8.190 nan 0.000 0.442 69 R N 3.728 124.205 120.500 -0.039 0.000 2.756 69 R HA 0.262 4.606 4.340 0.006 0.000 0.264 69 R C -0.303 176.000 176.300 0.004 0.000 1.026 69 R CA -0.660 55.432 56.100 -0.014 0.000 1.121 69 R CB 0.139 30.429 30.300 -0.016 0.000 0.999 69 R HN 0.634 nan 8.270 nan 0.000 0.449 70 L N 3.001 124.233 121.223 0.014 0.000 2.525 70 L HA 0.133 4.476 4.340 0.006 0.000 0.278 70 L C -1.525 175.363 176.870 0.030 0.000 1.218 70 L CA -0.908 53.948 54.840 0.027 0.000 0.878 70 L CB -0.515 41.556 42.059 0.020 0.000 1.127 70 L HN 0.785 nan 8.230 nan 0.000 0.492 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P CA 0.000 63.128 63.100 0.046 0.000 0.800 71 P CB 0.000 31.745 31.700 0.075 0.000 0.726