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 2z56_1_B DATA FIRST_RESID 5 DATA SEQUENCE TIRVIVSVDK AKFNPHEVLG IGGHIVYQFK LIPAVVVDVP ANAVGKLKKM DATA SEQUENCE PSVEKVEFDH QAVLL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.716 174.700 0.027 0.000 1.109 5 T CA 0.000 62.118 62.100 0.031 0.000 1.349 5 T CB 0.000 68.891 68.868 0.038 0.000 0.612 6 I N 0.252 120.837 120.570 0.026 0.000 2.648 6 I HA 0.819 4.989 4.170 0.000 0.000 0.304 6 I C -0.151 175.969 176.117 0.005 0.000 1.009 6 I CA -1.457 59.865 61.300 0.037 0.000 1.114 6 I CB 2.031 40.087 38.000 0.093 0.000 1.293 6 I HN 0.855 nan 8.210 nan 0.000 0.449 7 R N 4.215 124.723 120.500 0.013 0.000 2.265 7 R HA 0.704 5.044 4.340 0.000 0.000 0.319 7 R C -0.964 175.326 176.300 -0.016 0.000 1.006 7 R CA -0.469 55.621 56.100 -0.018 0.000 0.880 7 R CB 1.352 31.646 30.300 -0.010 0.000 1.077 7 R HN 0.750 nan 8.270 nan 0.000 0.454 8 V N 1.570 121.450 119.914 -0.056 0.000 3.160 8 V HA 0.672 4.793 4.120 0.000 0.000 0.310 8 V C -0.910 175.140 176.094 -0.074 0.000 1.181 8 V CA -1.159 61.079 62.300 -0.104 0.000 1.047 8 V CB 2.068 33.769 31.823 -0.203 0.000 1.068 8 V HN 0.625 nan 8.190 nan 0.000 0.441 9 I N 1.786 122.306 120.570 -0.084 0.000 2.410 9 I HA 0.592 4.762 4.170 0.000 0.000 0.286 9 I C -0.288 175.785 176.117 -0.074 0.000 1.009 9 I CA -0.444 60.840 61.300 -0.027 0.000 1.111 9 I CB 1.774 39.785 38.000 0.018 0.000 1.262 9 I HN 0.507 nan 8.210 nan 0.000 0.443 10 V N 4.809 124.676 119.914 -0.079 0.000 2.427 10 V HA 0.407 4.527 4.120 0.000 0.000 0.286 10 V C 0.248 176.255 176.094 -0.145 0.000 1.034 10 V CA -0.543 61.684 62.300 -0.122 0.000 0.893 10 V CB 1.564 33.301 31.823 -0.144 0.000 0.982 10 V HN 0.744 nan 8.190 nan 0.000 0.452 11 S N 3.996 119.617 115.700 -0.131 0.000 2.489 11 S HA 0.565 5.035 4.470 0.000 0.000 0.277 11 S C -0.108 174.401 174.600 -0.152 0.000 1.230 11 S CA -0.516 57.605 58.200 -0.131 0.000 1.053 11 S CB 1.255 64.396 63.200 -0.099 0.000 0.955 11 S HN 0.795 nan 8.310 nan 0.000 0.488 12 V N 0.235 120.035 119.914 -0.189 0.000 2.960 12 V HA 0.611 4.731 4.120 0.000 0.000 0.315 12 V C -0.516 175.527 176.094 -0.084 0.000 1.087 12 V CA -1.110 61.072 62.300 -0.198 0.000 0.982 12 V CB 1.986 33.513 31.823 -0.492 0.000 1.039 12 V HN 0.694 nan 8.190 nan 0.000 0.437 13 D N 1.962 122.353 120.400 -0.015 0.000 2.380 13 D HA 0.283 4.923 4.640 0.000 0.000 0.230 13 D C 0.838 177.182 176.300 0.074 0.000 1.154 13 D CA -0.279 53.735 54.000 0.024 0.000 0.859 13 D CB 1.643 42.463 40.800 0.033 0.000 1.045 13 D HN 0.668 nan 8.370 nan 0.000 0.495 14 K N 2.190 122.628 120.400 0.063 0.000 2.360 14 K HA -0.114 4.206 4.320 0.000 0.000 0.201 14 K C 1.636 178.297 176.600 0.102 0.000 1.046 14 K CA 0.862 57.213 56.287 0.106 0.000 0.945 14 K CB 0.191 32.735 32.500 0.073 0.000 0.750 14 K HN 0.361 nan 8.250 nan 0.000 0.464 15 A N 1.014 123.877 122.820 0.070 0.000 2.119 15 A HA -0.068 4.252 4.320 0.000 0.000 0.216 15 A C 1.392 179.011 177.584 0.059 0.000 1.152 15 A CA 1.155 53.224 52.037 0.054 0.000 0.708 15 A CB 0.105 19.126 19.000 0.036 0.000 0.805 15 A HN 0.090 nan 8.150 nan 0.000 0.460 16 K N -2.191 118.262 120.400 0.087 0.000 2.438 16 K HA 0.328 4.648 4.320 0.000 0.000 0.206 16 K C -0.344 176.331 176.600 0.126 0.000 1.081 16 K CA -0.250 56.088 56.287 0.084 0.000 1.053 16 K CB 0.518 33.062 32.500 0.073 0.000 0.908 16 K HN 0.348 nan 8.250 nan 0.000 0.556 17 F N 1.523 121.480 119.950 0.011 0.000 2.425 17 F HA 0.545 5.073 4.527 0.001 0.000 0.331 17 F C -0.675 175.139 175.800 0.023 0.000 1.085 17 F CA -1.013 56.995 58.000 0.014 0.000 1.028 17 F CB 1.016 40.023 39.000 0.011 0.000 1.177 17 F HN -0.106 nan 8.300 nan 0.000 0.487 18 N N 6.404 124.495 118.700 -1.014 0.000 2.455 18 N HA 0.252 4.992 4.740 0.000 0.000 0.285 18 N C -2.509 172.372 175.510 -1.049 0.000 1.080 18 N CA -1.703 50.900 53.050 -0.747 0.000 0.932 18 N CB 2.842 41.168 38.487 -0.269 0.000 1.610 18 N HN 0.257 nan 8.380 nan 0.000 0.493 19 P HA -0.156 nan 4.420 nan 0.000 0.218 19 P C 0.853 177.952 177.300 -0.334 0.000 1.146 19 P CA 1.289 64.115 63.100 -0.457 0.000 0.813 19 P CB 0.080 31.658 31.700 -0.203 0.000 0.778 20 H N 0.276 119.208 119.070 -0.231 0.000 2.521 20 H HA -0.022 4.534 4.556 0.000 0.000 0.286 20 H C 1.753 177.008 175.328 -0.121 0.000 1.034 20 H CA 0.892 56.862 56.048 -0.131 0.000 1.278 20 H CB -0.137 29.562 29.762 -0.105 0.000 1.386 20 H HN 0.387 nan 8.280 nan 0.000 0.567 21 E N 0.473 120.619 120.200 -0.091 0.000 2.204 21 E HA -0.090 4.260 4.350 0.000 0.000 0.195 21 E C 2.266 178.860 176.600 -0.009 0.000 0.990 21 E CA 0.623 56.987 56.400 -0.060 0.000 0.821 21 E CB 0.158 29.794 29.700 -0.107 0.000 0.750 21 E HN 0.163 nan 8.360 nan 0.000 0.477 22 V N 1.919 121.831 119.914 -0.004 0.000 2.407 22 V HA -0.227 3.893 4.120 0.000 0.000 0.248 22 V C 2.213 178.330 176.094 0.038 0.000 1.055 22 V CA 1.146 63.472 62.300 0.043 0.000 1.049 22 V CB -0.425 31.439 31.823 0.069 0.000 0.662 22 V HN 0.388 nan 8.190 nan 0.000 0.455 23 L N 1.212 122.456 121.223 0.034 0.000 2.079 23 L HA -0.147 4.193 4.340 0.000 0.000 0.210 23 L C 2.382 179.275 176.870 0.038 0.000 1.081 23 L CA 2.473 57.341 54.840 0.046 0.000 0.752 23 L CB -1.517 40.570 42.059 0.047 0.000 0.896 23 L HN 0.424 nan 8.230 nan 0.000 0.433 24 G N 0.879 109.697 108.800 0.030 0.000 2.475 24 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 24 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 24 G C 1.441 176.355 174.900 0.024 0.000 1.125 24 G CA 1.059 46.173 45.100 0.024 0.000 0.755 24 G HN 0.672 nan 8.290 nan 0.000 0.565 25 I N -3.170 117.416 120.570 0.027 0.000 3.875 25 I HA 0.529 4.699 4.170 0.000 0.000 0.329 25 I C 1.379 177.513 176.117 0.028 0.000 1.295 25 I CA 0.377 61.692 61.300 0.025 0.000 1.129 25 I CB 0.142 38.156 38.000 0.024 0.000 1.008 25 I HN 0.184 nan 8.210 nan 0.000 0.413 26 G N 0.855 109.676 108.800 0.036 0.000 2.159 26 G HA2 -0.155 3.805 3.960 0.000 0.000 0.227 26 G HA3 -0.155 3.805 3.960 0.000 0.000 0.227 26 G C 0.340 175.279 174.900 0.064 0.000 0.986 26 G CA -0.289 44.839 45.100 0.046 0.000 0.651 26 G HN 0.841 nan 8.290 nan 0.000 0.523 27 G N -0.572 108.262 108.800 0.056 0.000 2.820 27 G HA2 0.819 4.780 3.960 0.000 0.000 0.291 27 G HA3 0.819 4.780 3.960 0.000 0.000 0.291 27 G C -0.509 174.456 174.900 0.109 0.000 1.323 27 G CA -0.112 45.012 45.100 0.040 0.000 1.055 27 G HN 1.161 nan 8.290 nan 0.000 0.520 28 H N -1.506 117.571 119.070 0.012 0.000 2.961 28 H HA 0.444 5.001 4.556 0.000 0.000 0.371 28 H C -1.188 174.145 175.328 0.009 0.000 1.190 28 H CA -1.050 54.999 56.048 0.002 0.000 1.138 28 H CB 1.436 31.196 29.762 -0.003 0.000 1.816 28 H HN 0.230 nan 8.280 nan 0.000 0.551 29 I N 2.779 123.414 120.570 0.108 0.000 2.441 29 I HA -0.016 4.154 4.170 0.000 0.000 0.287 29 I C 1.265 177.428 176.117 0.077 0.000 1.049 29 I CA -0.289 61.042 61.300 0.052 0.000 1.381 29 I CB 1.431 39.448 38.000 0.028 0.000 1.409 29 I HN 0.520 nan 8.210 nan 0.000 0.523 30 V N 6.747 126.686 119.914 0.042 0.000 2.690 30 V HA 0.066 4.186 4.120 0.000 0.000 0.240 30 V C -0.293 175.855 176.094 0.090 0.000 1.078 30 V CA 0.499 62.841 62.300 0.069 0.000 1.102 30 V CB -0.001 31.843 31.823 0.034 0.000 0.800 30 V HN 0.720 nan 8.190 nan 0.000 0.479 31 Y N 0.390 120.622 120.300 -0.114 0.000 2.376 31 Y HA 0.434 4.984 4.550 -0.000 0.000 0.321 31 Y C -0.854 174.898 175.900 -0.247 0.000 1.189 31 Y CA -0.905 57.070 58.100 -0.207 0.000 1.069 31 Y CB 1.318 39.582 38.460 -0.327 0.000 1.292 31 Y HN 0.144 nan 8.280 nan 0.000 0.430 32 Q N 6.000 125.465 119.800 -0.558 0.000 2.331 32 Q HA 0.331 4.671 4.340 0.000 0.000 0.257 32 Q C -1.150 174.540 176.000 -0.518 0.000 0.957 32 Q CA -0.699 54.891 55.803 -0.355 0.000 0.923 32 Q CB 1.341 29.968 28.738 -0.186 0.000 1.212 32 Q HN 0.542 nan 8.270 nan 0.000 0.443 33 F N 1.683 121.580 119.950 -0.088 0.000 2.518 33 F HA 0.002 4.529 4.527 0.001 0.000 0.359 33 F C 1.498 177.279 175.800 -0.031 0.000 1.118 33 F CA 0.400 58.426 58.000 0.044 0.000 1.287 33 F CB 0.603 39.667 39.000 0.107 0.000 1.132 33 F HN 0.441 nan 8.300 nan 0.000 0.587 34 K N 2.114 122.622 120.400 0.179 0.000 2.243 34 K HA 0.084 4.404 4.320 0.000 0.000 0.201 34 K C 1.250 177.921 176.600 0.118 0.000 1.051 34 K CA 0.909 57.257 56.287 0.100 0.000 0.970 34 K CB 0.110 32.657 32.500 0.078 0.000 0.755 34 K HN 0.597 nan 8.250 nan 0.000 0.465 35 L N 0.705 122.027 121.223 0.164 0.000 2.701 35 L HA 0.326 4.666 4.340 0.000 0.000 0.238 35 L C 0.525 177.420 176.870 0.043 0.000 1.106 35 L CA -0.254 54.640 54.840 0.090 0.000 0.898 35 L CB 0.362 42.473 42.059 0.086 0.000 1.188 35 L HN 0.098 nan 8.230 nan 0.000 0.508 36 I N -3.625 116.969 120.570 0.039 0.000 2.934 36 I HA 0.465 4.635 4.170 0.000 0.000 0.306 36 I C -2.540 173.572 176.117 -0.009 0.000 1.110 36 I CA -2.238 59.037 61.300 -0.042 0.000 1.019 36 I CB 2.280 40.174 38.000 -0.176 0.000 1.227 36 I HN -0.210 nan 8.210 nan 0.000 0.434 37 P HA 0.355 nan 4.420 nan 0.000 0.237 37 P C -0.699 176.551 177.300 -0.084 0.000 1.788 37 P CA 0.248 63.323 63.100 -0.043 0.000 1.061 37 P CB 0.090 31.764 31.700 -0.044 0.000 1.967 38 A N 1.845 124.652 122.820 -0.022 0.000 2.594 38 A HA 0.695 5.015 4.320 0.000 0.000 0.295 38 A C -1.376 176.320 177.584 0.188 0.000 1.071 38 A CA -0.539 51.496 52.037 -0.004 0.000 0.685 38 A CB 1.816 20.782 19.000 -0.057 0.000 1.285 38 A HN 0.104 nan 8.150 nan 0.000 0.405 39 V N 0.738 120.692 119.914 0.067 0.000 2.841 39 V HA 0.518 4.638 4.120 0.000 0.000 0.310 39 V C -0.441 175.708 176.094 0.092 0.000 1.090 39 V CA -0.714 61.624 62.300 0.064 0.000 0.930 39 V CB 1.855 33.627 31.823 -0.084 0.000 1.014 39 V HN 0.780 nan 8.190 nan 0.000 0.425 40 V N 4.809 124.778 119.914 0.092 0.000 2.465 40 V HA 0.661 4.781 4.120 0.000 0.000 0.279 40 V C -0.042 176.058 176.094 0.009 0.000 1.045 40 V CA -0.237 62.099 62.300 0.059 0.000 0.938 40 V CB 1.460 33.313 31.823 0.050 0.000 0.986 40 V HN 0.808 nan 8.190 nan 0.000 0.467 41 V N 1.080 120.977 119.914 -0.028 0.000 3.049 41 V HA 0.732 4.852 4.120 0.000 0.000 0.309 41 V C -1.288 174.720 176.094 -0.142 0.000 1.148 41 V CA -0.866 61.386 62.300 -0.079 0.000 0.990 41 V CB 2.520 34.316 31.823 -0.045 0.000 1.039 41 V HN 0.637 nan 8.190 nan 0.000 0.430 42 D N 2.207 122.429 120.400 -0.297 0.000 2.217 42 D HA 0.740 5.380 4.640 0.000 0.000 0.243 42 D C -0.191 175.954 176.300 -0.258 0.000 1.054 42 D CA 0.104 53.913 54.000 -0.318 0.000 0.838 42 D CB 1.942 42.409 40.800 -0.555 0.000 1.162 42 D HN 1.125 nan 8.370 nan 0.000 0.472 43 V N -0.235 119.609 119.914 -0.118 0.000 3.114 43 V HA 0.731 4.852 4.120 0.000 0.000 0.308 43 V C -2.949 173.138 176.094 -0.012 0.000 1.168 43 V CA -2.581 59.686 62.300 -0.055 0.000 1.015 43 V CB 2.140 33.941 31.823 -0.038 0.000 1.050 43 V HN 0.204 nan 8.190 nan 0.000 0.433 44 P HA 0.324 nan 4.420 nan 0.000 0.271 44 P C 0.761 178.077 177.300 0.027 0.000 1.218 44 P CA 0.485 63.599 63.100 0.023 0.000 0.780 44 P CB 1.068 32.784 31.700 0.027 0.000 0.901 45 A N 3.539 126.381 122.820 0.037 0.000 1.986 45 A HA -0.239 4.081 4.320 0.000 0.000 0.220 45 A C 1.459 179.073 177.584 0.050 0.000 1.171 45 A CA 2.183 54.252 52.037 0.054 0.000 0.640 45 A CB -1.550 17.483 19.000 0.055 0.000 0.811 45 A HN 0.777 nan 8.150 nan 0.000 0.451 46 N N -0.878 117.844 118.700 0.036 0.000 2.370 46 N HA 0.366 5.106 4.740 0.000 0.000 0.198 46 N C 0.694 176.218 175.510 0.024 0.000 1.156 46 N CA 0.819 53.888 53.050 0.031 0.000 0.839 46 N CB 0.156 38.658 38.487 0.026 0.000 0.989 46 N HN 0.285 nan 8.380 nan 0.000 0.468 47 A N -0.424 122.408 122.820 0.021 0.000 2.390 47 A HA 0.305 4.626 4.320 0.000 0.000 0.232 47 A C 1.664 179.249 177.584 0.002 0.000 1.233 47 A CA -0.271 51.774 52.037 0.012 0.000 0.907 47 A CB -0.017 18.989 19.000 0.011 0.000 0.967 47 A HN 0.157 nan 8.150 nan 0.000 0.512 48 V N 0.047 119.962 119.914 0.002 0.000 2.343 48 V HA -0.175 3.945 4.120 0.000 0.000 0.247 48 V C 2.788 178.870 176.094 -0.021 0.000 1.051 48 V CA 2.199 64.484 62.300 -0.025 0.000 1.036 48 V CB -1.170 30.643 31.823 -0.017 0.000 0.654 48 V HN 0.553 nan 8.190 nan 0.000 0.451 49 G N -0.092 108.709 108.800 0.001 0.000 2.422 49 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 49 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 49 G C 1.644 176.545 174.900 0.002 0.000 1.146 49 G CA 0.712 45.814 45.100 0.003 0.000 0.769 49 G HN 0.491 nan 8.290 nan 0.000 0.547 50 K N -0.085 120.318 120.400 0.005 0.000 2.057 50 K HA 0.082 4.402 4.320 0.000 0.000 0.207 50 K C 2.473 179.078 176.600 0.008 0.000 1.049 50 K CA 0.634 56.926 56.287 0.009 0.000 0.931 50 K CB -0.335 32.173 32.500 0.012 0.000 0.714 50 K HN 0.249 nan 8.250 nan 0.000 0.440 51 L N 1.410 122.634 121.223 0.001 0.000 2.012 51 L HA -0.242 4.099 4.340 0.000 0.000 0.210 51 L C 2.357 179.225 176.870 -0.003 0.000 1.073 51 L CA 1.544 56.385 54.840 0.002 0.000 0.748 51 L CB -0.300 41.745 42.059 -0.022 0.000 0.891 51 L HN 0.181 nan 8.230 nan 0.000 0.431 52 K N -0.150 120.240 120.400 -0.016 0.000 2.103 52 K HA -0.246 4.074 4.320 0.000 0.000 0.207 52 K C 2.098 178.697 176.600 -0.002 0.000 1.048 52 K CA 1.317 57.594 56.287 -0.017 0.000 0.930 52 K CB -0.124 32.364 32.500 -0.019 0.000 0.716 52 K HN 0.146 nan 8.250 nan 0.000 0.444 53 K N 0.619 121.022 120.400 0.004 0.000 2.360 53 K HA -0.039 4.282 4.320 0.000 0.000 0.201 53 K C 0.251 176.861 176.600 0.016 0.000 1.046 53 K CA 0.451 56.744 56.287 0.009 0.000 0.945 53 K CB 0.062 32.568 32.500 0.010 0.000 0.750 53 K HN 0.101 nan 8.250 nan 0.000 0.464 54 M N 1.386 120.999 119.600 0.022 0.000 2.219 54 M HA 0.059 4.540 4.480 0.000 0.000 0.353 54 M C -1.813 174.510 176.300 0.038 0.000 1.304 54 M CA -1.512 53.810 55.300 0.037 0.000 1.115 54 M CB 0.877 33.513 32.600 0.059 0.000 1.664 54 M HN -0.156 nan 8.290 nan 0.000 0.459 55 P HA -0.109 nan 4.420 nan 0.000 0.220 55 P C 1.103 178.432 177.300 0.048 0.000 1.148 55 P CA 1.070 64.190 63.100 0.034 0.000 0.803 55 P CB 0.067 31.784 31.700 0.029 0.000 0.782 56 S N -1.758 113.991 115.700 0.081 0.000 2.481 56 S HA -0.002 4.468 4.470 0.000 0.000 0.231 56 S C 0.880 175.524 174.600 0.073 0.000 0.996 56 S CA 0.198 58.469 58.200 0.117 0.000 0.942 56 S CB -1.083 62.261 63.200 0.240 0.000 0.768 56 S HN -0.107 nan 8.310 nan 0.000 0.520 57 V N 2.939 122.883 119.914 0.050 0.000 2.389 57 V HA 0.241 4.361 4.120 0.000 0.000 0.264 57 V C 0.879 176.963 176.094 -0.018 0.000 1.049 57 V CA -0.240 62.058 62.300 -0.003 0.000 0.932 57 V CB 0.844 32.667 31.823 0.001 0.000 1.011 57 V HN 0.442 nan 8.190 nan 0.000 0.475 58 E N 3.291 123.468 120.200 -0.037 0.000 2.250 58 E HA 0.108 4.458 4.350 0.000 0.000 0.192 58 E C 0.578 177.153 176.600 -0.041 0.000 0.986 58 E CA 0.354 56.735 56.400 -0.033 0.000 0.849 58 E CB 0.678 30.358 29.700 -0.034 0.000 0.797 58 E HN 0.566 nan 8.360 nan 0.000 0.482 59 K N 0.468 120.832 120.400 -0.059 0.000 2.557 59 K HA 0.309 4.629 4.320 0.000 0.000 0.261 59 K C -1.893 174.651 176.600 -0.093 0.000 0.932 59 K CA -0.383 55.865 56.287 -0.065 0.000 0.829 59 K CB 2.405 34.870 32.500 -0.057 0.000 1.358 59 K HN -0.199 nan 8.250 nan 0.000 0.430 60 V N 3.289 123.133 119.914 -0.116 0.000 2.409 60 V HA 0.421 4.542 4.120 0.000 0.000 0.291 60 V C -0.828 175.122 176.094 -0.240 0.000 1.020 60 V CA -0.658 61.534 62.300 -0.180 0.000 0.848 60 V CB 1.585 33.282 31.823 -0.210 0.000 0.990 60 V HN 0.765 nan 8.190 nan 0.000 0.430 61 E N 3.389 123.443 120.200 -0.245 0.000 2.238 61 E HA 0.540 4.890 4.350 0.000 0.000 0.267 61 E C -1.192 175.198 176.600 -0.350 0.000 0.887 61 E CA -0.688 55.577 56.400 -0.227 0.000 0.769 61 E CB 2.498 32.152 29.700 -0.077 0.000 1.187 61 E HN 0.481 nan 8.360 nan 0.000 0.416 62 F N 1.014 120.851 119.950 -0.188 0.000 2.444 62 F HA 0.020 4.547 4.527 -0.000 0.000 0.331 62 F C 1.129 176.611 175.800 -0.530 0.000 1.167 62 F CA 0.091 57.907 58.000 -0.308 0.000 1.262 62 F CB 0.479 39.298 39.000 -0.301 0.000 1.196 62 F HN 0.320 nan 8.300 nan 0.000 0.583 63 D N 1.527 121.846 120.400 -0.135 0.000 2.365 63 D HA 0.093 4.733 4.640 0.000 0.000 0.237 63 D C -0.127 176.083 176.300 -0.151 0.000 1.190 63 D CA -0.095 53.825 54.000 -0.134 0.000 0.867 63 D CB -0.039 40.747 40.800 -0.023 0.000 1.050 63 D HN 0.297 nan 8.370 nan 0.000 0.491 64 H N 1.741 120.860 119.070 0.082 0.000 2.505 64 H HA 0.310 4.866 4.556 -0.000 0.000 0.358 64 H C -0.073 175.275 175.328 0.032 0.000 1.304 64 H CA -0.294 55.786 56.048 0.053 0.000 1.393 64 H CB 0.907 30.698 29.762 0.048 0.000 1.591 64 H HN 0.353 nan 8.280 nan 0.000 0.595 65 Q N 0.070 119.974 119.800 0.174 0.000 2.316 65 Q HA 0.581 4.921 4.340 0.000 0.000 0.264 65 Q C -1.376 174.661 176.000 0.060 0.000 0.987 65 Q CA -0.779 55.075 55.803 0.085 0.000 0.852 65 Q CB 1.531 30.304 28.738 0.058 0.000 1.287 65 Q HN 0.759 nan 8.270 nan 0.000 0.448 66 A N 2.606 125.452 122.820 0.043 0.000 2.337 66 A HA 0.839 5.159 4.320 0.000 0.000 0.331 66 A C -0.999 176.595 177.584 0.017 0.000 1.137 66 A CA -0.387 51.665 52.037 0.026 0.000 0.807 66 A CB 1.193 20.208 19.000 0.025 0.000 1.250 66 A HN 0.842 nan 8.150 nan 0.000 0.468 67 V N -0.146 119.774 119.914 0.010 0.000 2.962 67 V HA 0.773 4.893 4.120 0.000 0.000 0.313 67 V C -0.278 175.818 176.094 0.004 0.000 1.099 67 V CA -1.223 61.081 62.300 0.007 0.000 0.971 67 V CB 1.143 32.968 31.823 0.004 0.000 1.028 67 V HN 1.341 nan 8.190 nan 0.000 0.430 68 L N 2.037 123.262 121.223 0.003 0.000 2.506 68 L HA 0.514 4.854 4.340 0.000 0.000 0.281 68 L C -0.199 176.672 176.870 0.001 0.000 1.228 68 L CA 0.107 54.948 54.840 0.002 0.000 0.850 68 L CB -0.927 41.133 42.059 0.002 0.000 1.110 68 L HN 0.703 nan 8.230 nan 0.000 0.496 69 L N 0.000 121.223 121.223 0.000 0.000 0.000 69 L HA 0.000 4.340 4.340 0.000 0.000 0.000 69 L CA 0.000 54.840 54.840 -0.001 0.000 0.000 69 L CB 0.000 42.058 42.059 -0.001 0.000 0.000 69 L HN 0.000 nan 8.230 nan 0.000 0.000