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 3ag1_1_I DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.699 174.700 -0.002 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.001 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.000 3 A N 3.650 126.469 122.820 -0.002 0.000 2.520 3 A HA 0.598 4.918 4.320 -0.000 0.000 0.235 3 A C 0.225 177.808 177.584 -0.002 0.000 1.065 3 A CA 0.006 52.042 52.037 -0.002 0.000 0.764 3 A CB -0.132 18.867 19.000 -0.002 0.000 1.002 3 A HN 0.814 nan 8.150 nan 0.000 0.502 4 L N 1.269 122.491 121.223 -0.002 0.000 2.395 4 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 4 L C 1.003 177.871 176.870 -0.003 0.000 1.133 4 L CA -0.274 54.564 54.840 -0.003 0.000 0.812 4 L CB 0.893 42.950 42.059 -0.003 0.000 1.125 4 L HN 0.821 nan 8.230 nan 0.000 0.452 5 A N 2.788 125.606 122.820 -0.003 0.000 2.351 5 A HA 0.205 4.525 4.320 -0.000 0.000 0.257 5 A C 0.039 177.622 177.584 -0.003 0.000 1.087 5 A CA -0.403 51.632 52.037 -0.003 0.000 0.798 5 A CB 0.243 19.241 19.000 -0.003 0.000 1.033 5 A HN 0.733 nan 8.150 nan 0.000 0.488 6 K N 2.299 122.698 120.400 -0.003 0.000 2.402 6 K HA 0.267 4.587 4.320 -0.000 0.000 0.285 6 K C -1.965 174.633 176.600 -0.003 0.000 1.054 6 K CA -0.991 55.294 56.287 -0.003 0.000 1.001 6 K CB 0.182 32.681 32.500 -0.002 0.000 0.946 6 K HN 0.610 nan 8.250 nan 0.000 0.473 7 P HA 0.098 nan 4.420 nan 0.000 0.281 7 P C -1.017 176.281 177.300 -0.004 0.000 1.281 7 P CA -0.690 62.407 63.100 -0.005 0.000 0.811 7 P CB 0.649 32.345 31.700 -0.007 0.000 1.154 8 Q N 0.420 120.217 119.800 -0.005 0.000 2.300 8 Q HA 0.112 4.452 4.340 -0.000 0.000 0.280 8 Q C 0.306 176.304 176.000 -0.003 0.000 1.033 8 Q CA 0.811 56.612 55.803 -0.003 0.000 0.903 8 Q CB 0.853 29.589 28.738 -0.004 0.000 1.195 8 Q HN 0.474 nan 8.270 nan 0.000 0.386 9 M N 2.473 122.072 119.600 -0.002 0.000 2.249 9 M HA 0.174 4.654 4.480 -0.000 0.000 0.318 9 M C -0.104 176.196 176.300 -0.000 0.000 0.930 9 M CA 0.268 55.567 55.300 -0.002 0.000 1.080 9 M CB 0.923 33.522 32.600 -0.002 0.000 1.797 9 M HN 0.267 nan 8.290 nan 0.000 0.619 10 R N -0.125 120.376 120.500 0.001 0.000 2.778 10 R HA 0.644 4.984 4.340 -0.000 0.000 0.277 10 R C 0.623 176.926 176.300 0.005 0.000 0.977 10 R CA -0.360 55.742 56.100 0.003 0.000 0.950 10 R CB 1.022 31.323 30.300 0.003 0.000 1.165 10 R HN 0.206 nan 8.270 nan 0.000 0.474 11 G N 1.324 110.128 108.800 0.007 0.000 2.273 11 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.280 11 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.280 11 G C 0.490 175.398 174.900 0.014 0.000 1.047 11 G CA 0.237 45.344 45.100 0.011 0.000 0.869 11 G HN 0.566 nan 8.290 nan 0.000 0.502 12 L N -1.315 119.914 121.223 0.010 0.000 2.156 12 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 12 L C 2.791 179.671 176.870 0.017 0.000 1.095 12 L CA 1.264 56.110 54.840 0.010 0.000 0.770 12 L CB -0.335 41.725 42.059 0.002 0.000 0.914 12 L HN 0.402 nan 8.230 nan 0.000 0.439 13 L N 0.157 121.389 121.223 0.015 0.000 2.056 13 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 13 L C 2.635 179.526 176.870 0.035 0.000 1.078 13 L CA 1.839 56.691 54.840 0.019 0.000 0.749 13 L CB -0.528 41.538 42.059 0.011 0.000 0.901 13 L HN 0.121 nan 8.230 nan 0.000 0.433 14 A N -0.410 122.429 122.820 0.031 0.000 1.933 14 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 14 A C 2.524 180.142 177.584 0.057 0.000 1.175 14 A CA 1.615 53.674 52.037 0.037 0.000 0.628 14 A CB -0.654 18.361 19.000 0.026 0.000 0.814 14 A HN 0.457 nan 8.150 nan 0.000 0.444 15 R N -0.013 120.521 120.500 0.056 0.000 2.066 15 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 15 R C 2.380 178.754 176.300 0.123 0.000 1.131 15 R CA 1.658 57.803 56.100 0.074 0.000 0.955 15 R CB -0.517 29.810 30.300 0.045 0.000 0.851 15 R HN 0.582 nan 8.270 nan 0.000 0.432 16 R N 0.543 121.111 120.500 0.113 0.000 2.103 16 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 16 R C 2.412 178.890 176.300 0.297 0.000 1.142 16 R CA 1.732 57.950 56.100 0.197 0.000 0.960 16 R CB -0.393 29.974 30.300 0.111 0.000 0.858 16 R HN 0.252 nan 8.270 nan 0.000 0.439 17 L N 1.128 122.453 121.223 0.171 0.000 2.005 17 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 17 L C 2.510 179.477 176.870 0.160 0.000 1.072 17 L CA 1.693 56.624 54.840 0.151 0.000 0.744 17 L CB -0.633 41.473 42.059 0.079 0.000 0.895 17 L HN 0.109 nan 8.230 nan 0.000 0.433 18 R N -1.223 119.350 120.500 0.122 0.000 2.133 18 R HA -0.299 4.041 4.340 -0.000 0.000 0.245 18 R C 2.370 178.736 176.300 0.110 0.000 1.137 18 R CA 2.573 58.728 56.100 0.092 0.000 0.947 18 R CB -0.855 29.493 30.300 0.079 0.000 0.865 18 R HN 0.475 nan 8.270 nan 0.000 0.437 19 F N 0.337 120.296 119.950 0.014 0.000 2.075 19 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 19 F C 2.032 177.769 175.800 -0.106 0.000 1.113 19 F CA 2.176 60.134 58.000 -0.070 0.000 1.218 19 F CB -0.325 38.598 39.000 -0.128 0.000 0.984 19 F HN 0.162 nan 8.300 nan 0.000 0.472 20 H N -0.814 118.386 119.070 0.216 0.000 2.512 20 H HA 0.026 4.582 4.556 0.000 0.000 0.279 20 H C 2.267 177.611 175.328 0.025 0.000 0.999 20 H CA 0.984 57.106 56.048 0.124 0.000 1.283 20 H CB -0.017 29.864 29.762 0.197 0.000 1.421 20 H HN 0.189 nan 8.280 nan 0.000 0.554 21 I N 0.225 120.871 120.570 0.126 0.000 2.226 21 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 21 I C 2.065 178.203 176.117 0.035 0.000 1.100 21 I CA 0.879 62.220 61.300 0.070 0.000 1.374 21 I CB -0.675 37.347 38.000 0.036 0.000 1.057 21 I HN 0.124 nan 8.210 nan 0.000 0.413 22 V N 1.326 121.218 119.914 -0.036 0.000 2.231 22 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 22 V C 2.709 178.815 176.094 0.019 0.000 1.058 22 V CA 2.275 64.559 62.300 -0.026 0.000 1.022 22 V CB -1.814 29.931 31.823 -0.130 0.000 0.640 22 V HN 0.522 nan 8.190 nan 0.000 0.445 23 G N -0.354 108.376 108.800 -0.117 0.000 2.529 23 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 23 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 23 G C 1.786 176.713 174.900 0.046 0.000 1.177 23 G CA 1.652 46.714 45.100 -0.063 0.000 0.773 23 G HN 0.713 nan 8.290 nan 0.000 0.573 24 A N 0.313 123.186 122.820 0.088 0.000 1.927 24 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 24 A C 2.190 179.855 177.584 0.134 0.000 1.185 24 A CA 1.984 54.082 52.037 0.101 0.000 0.639 24 A CB -0.605 18.456 19.000 0.102 0.000 0.820 24 A HN 0.511 nan 8.150 nan 0.000 0.451 25 F N -0.241 119.701 119.950 -0.013 0.000 2.022 25 F HA -0.161 4.366 4.527 -0.000 0.000 0.293 25 F C 2.219 178.021 175.800 0.003 0.000 1.142 25 F CA 2.142 60.138 58.000 -0.006 0.000 1.177 25 F CB -0.458 38.532 39.000 -0.017 0.000 0.982 25 F HN 0.135 nan 8.300 nan 0.000 0.473 26 M N 0.713 120.308 119.600 -0.007 0.000 2.226 26 M HA -0.248 4.232 4.480 -0.000 0.000 0.257 26 M C 2.277 178.524 176.300 -0.089 0.000 1.070 26 M CA 1.751 56.979 55.300 -0.120 0.000 1.087 26 M CB -1.749 30.829 32.600 -0.037 0.000 1.278 26 M HN 0.174 nan 8.290 nan 0.000 0.426 27 V N 0.027 119.928 119.914 -0.021 0.000 2.232 27 V HA -0.434 3.686 4.120 -0.000 0.000 0.254 27 V C 2.364 178.479 176.094 0.035 0.000 1.058 27 V CA 2.601 64.907 62.300 0.011 0.000 1.048 27 V CB -1.246 30.588 31.823 0.019 0.000 0.668 27 V HN 0.545 nan 8.190 nan 0.000 0.462 28 S N -0.319 115.385 115.700 0.007 0.000 2.434 28 S HA -0.315 4.155 4.470 -0.000 0.000 0.240 28 S C 1.700 176.341 174.600 0.068 0.000 1.052 28 S CA 2.220 60.438 58.200 0.029 0.000 1.198 28 S CB -0.742 62.442 63.200 -0.027 0.000 1.124 28 S HN 0.323 nan 8.310 nan 0.000 0.426 29 L N 1.482 122.608 121.223 -0.163 0.000 2.040 29 L HA -0.230 4.110 4.340 -0.000 0.000 0.228 29 L C 2.736 179.567 176.870 -0.066 0.000 1.092 29 L CA 2.325 57.051 54.840 -0.190 0.000 0.805 29 L CB -1.732 40.053 42.059 -0.456 0.000 0.905 29 L HN 0.505 nan 8.230 nan 0.000 0.443 30 G N -2.011 106.753 108.800 -0.060 0.000 2.450 30 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 30 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 30 G C 1.536 176.467 174.900 0.052 0.000 1.130 30 G CA 0.831 45.922 45.100 -0.015 0.000 0.760 30 G HN 0.438 nan 8.290 nan 0.000 0.557 31 F N 2.340 122.295 119.950 0.009 0.000 2.163 31 F HA 0.253 4.780 4.527 0.000 0.000 0.297 31 F C 2.644 178.555 175.800 0.185 0.000 1.094 31 F CA 0.949 59.008 58.000 0.099 0.000 1.290 31 F CB -0.541 38.500 39.000 0.069 0.000 1.017 31 F HN 0.211 nan 8.300 nan 0.000 0.483 32 A N 0.311 123.253 122.820 0.204 0.000 1.869 32 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 32 A C 2.226 179.753 177.584 -0.095 0.000 1.203 32 A CA 2.736 54.837 52.037 0.107 0.000 0.638 32 A CB -1.735 17.360 19.000 0.158 0.000 0.831 32 A HN 0.468 nan 8.150 nan 0.000 0.450 33 T N -1.593 112.934 114.554 -0.044 0.000 2.837 33 T HA -0.214 4.136 4.350 -0.000 0.000 0.266 33 T C 1.326 176.013 174.700 -0.022 0.000 1.077 33 T CA 1.943 64.022 62.100 -0.035 0.000 1.133 33 T CB -0.402 68.440 68.868 -0.043 0.000 0.830 33 T HN 0.533 nan 8.240 nan 0.000 0.512 34 F N -0.680 119.091 119.950 -0.299 0.000 2.315 34 F HA 0.200 4.727 4.527 -0.000 0.000 0.284 34 F C 1.888 177.556 175.800 -0.220 0.000 1.049 34 F CA -0.087 57.773 58.000 -0.233 0.000 1.323 34 F CB -0.596 38.206 39.000 -0.330 0.000 1.113 34 F HN 0.071 nan 8.300 nan 0.000 0.544 35 Y N 1.707 121.638 120.300 -0.615 0.000 2.081 35 Y HA -0.254 4.296 4.550 0.000 0.000 0.280 35 Y C 2.478 178.224 175.900 -0.257 0.000 1.163 35 Y CA 2.410 60.277 58.100 -0.388 0.000 1.135 35 Y CB -0.528 37.851 38.460 -0.135 0.000 0.970 35 Y HN 0.016 nan 8.280 nan 0.000 0.498 36 K N -0.928 119.410 120.400 -0.102 0.000 2.574 36 K HA -0.148 4.172 4.320 -0.000 0.000 0.193 36 K C 1.388 177.933 176.600 -0.091 0.000 1.035 36 K CA 1.078 57.321 56.287 -0.074 0.000 0.982 36 K CB -0.315 32.200 32.500 0.024 0.000 0.795 36 K HN 0.466 nan 8.250 nan 0.000 0.491 37 F N -1.284 118.464 119.950 -0.337 0.000 2.537 37 F HA 0.298 4.825 4.527 -0.000 0.000 0.277 37 F C 1.626 177.204 175.800 -0.369 0.000 1.013 37 F CA 0.423 58.257 58.000 -0.277 0.000 1.332 37 F CB -0.364 38.526 39.000 -0.182 0.000 1.108 37 F HN -0.131 nan 8.300 nan 0.000 0.679 38 A N 0.101 122.477 122.820 -0.740 0.000 2.119 38 A HA 0.196 4.516 4.320 -0.000 0.000 0.217 38 A C 1.646 178.807 177.584 -0.704 0.000 1.153 38 A CA 1.939 53.435 52.037 -0.901 0.000 0.692 38 A CB -0.711 17.659 19.000 -1.051 0.000 0.799 38 A HN 0.331 nan 8.150 nan 0.000 0.458 39 V N -2.309 117.172 119.914 -0.721 0.000 3.161 39 V HA 0.184 4.304 4.120 -0.000 0.000 0.221 39 V C 2.625 178.439 176.094 -0.466 0.000 1.296 39 V CA 0.753 62.665 62.300 -0.647 0.000 1.306 39 V CB -0.712 30.528 31.823 -0.972 0.000 1.171 39 V HN 0.392 nan 8.190 nan 0.000 0.513 40 A N 0.069 122.609 122.820 -0.467 0.000 1.855 40 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 40 A C 2.046 179.535 177.584 -0.157 0.000 1.191 40 A CA 1.674 53.577 52.037 -0.222 0.000 0.613 40 A CB -0.424 18.514 19.000 -0.103 0.000 0.829 40 A HN 0.476 nan 8.150 nan 0.000 0.442 41 E N -0.037 120.060 120.200 -0.171 0.000 2.077 41 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 41 E C 1.963 178.476 176.600 -0.146 0.000 0.989 41 E CA 1.258 57.584 56.400 -0.124 0.000 0.800 41 E CB -0.371 29.269 29.700 -0.099 0.000 0.746 41 E HN 0.683 nan 8.360 nan 0.000 0.452 42 K N 1.001 121.255 120.400 -0.242 0.000 2.074 42 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 42 K C 2.267 178.802 176.600 -0.108 0.000 1.048 42 K CA 1.655 57.811 56.287 -0.219 0.000 0.926 42 K CB -0.032 32.280 32.500 -0.312 0.000 0.713 42 K HN -0.092 nan 8.250 nan 0.000 0.444 43 R N 0.806 121.255 120.500 -0.086 0.000 2.075 43 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 43 R C 2.071 178.439 176.300 0.113 0.000 1.126 43 R CA 1.510 57.628 56.100 0.030 0.000 0.963 43 R CB 0.057 30.361 30.300 0.008 0.000 0.858 43 R HN 0.077 nan 8.270 nan 0.000 0.435 44 K N 0.517 120.939 120.400 0.036 0.000 2.103 44 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 44 K C 2.039 178.702 176.600 0.106 0.000 1.048 44 K CA 1.702 58.026 56.287 0.061 0.000 0.930 44 K CB -0.096 32.414 32.500 0.017 0.000 0.716 44 K HN 0.226 nan 8.250 nan 0.000 0.444 45 K N 0.990 121.423 120.400 0.055 0.000 2.076 45 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 45 K C 2.165 178.794 176.600 0.049 0.000 1.051 45 K CA 0.997 57.309 56.287 0.040 0.000 0.949 45 K CB -0.087 32.407 32.500 -0.010 0.000 0.726 45 K HN 0.022 nan 8.250 nan 0.000 0.443 46 A N 0.541 123.378 122.820 0.028 0.000 1.892 46 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 46 A C 1.992 179.545 177.584 -0.050 0.000 1.188 46 A CA 1.654 53.668 52.037 -0.037 0.000 0.631 46 A CB -1.069 17.875 19.000 -0.093 0.000 0.822 46 A HN 0.499 nan 8.150 nan 0.000 0.447 47 Y N -0.533 119.787 120.300 0.034 0.000 2.220 47 Y HA 0.013 4.563 4.550 -0.000 0.000 0.291 47 Y C 2.922 178.961 175.900 0.231 0.000 1.129 47 Y CA 1.055 59.226 58.100 0.117 0.000 1.161 47 Y CB -0.423 38.108 38.460 0.117 0.000 0.997 47 Y HN 0.331 nan 8.280 nan 0.000 0.522 48 A N -0.138 122.850 122.820 0.280 0.000 1.897 48 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 48 A C 1.813 179.499 177.584 0.170 0.000 1.181 48 A CA 1.837 54.009 52.037 0.225 0.000 0.620 48 A CB -0.614 18.471 19.000 0.142 0.000 0.821 48 A HN 0.325 nan 8.150 nan 0.000 0.443 49 D N -0.965 119.501 120.400 0.110 0.000 2.117 49 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 49 D C 1.582 177.912 176.300 0.050 0.000 0.987 49 D CA 1.200 55.238 54.000 0.062 0.000 0.829 49 D CB -0.422 40.395 40.800 0.028 0.000 0.961 49 D HN 0.502 nan 8.370 nan 0.000 0.460 50 F N -0.123 119.752 119.950 -0.125 0.000 2.146 50 F HA -0.186 4.341 4.527 0.000 0.000 0.298 50 F C 1.855 177.512 175.800 -0.239 0.000 1.096 50 F CA 1.295 59.136 58.000 -0.266 0.000 1.275 50 F CB -0.222 38.463 39.000 -0.525 0.000 1.008 50 F HN -0.044 nan 8.300 nan 0.000 0.480 51 Y N -0.324 120.060 120.300 0.139 0.000 2.523 51 Y HA 0.055 4.605 4.550 -0.000 0.000 0.279 51 Y C 2.484 178.426 175.900 0.069 0.000 1.139 51 Y CA 0.439 58.598 58.100 0.098 0.000 1.296 51 Y CB -0.266 38.289 38.460 0.159 0.000 1.045 51 Y HN -0.011 nan 8.280 nan 0.000 0.538 52 R N 0.888 121.482 120.500 0.157 0.000 2.070 52 R HA -0.113 4.227 4.340 -0.000 0.000 0.233 52 R C 0.621 176.959 176.300 0.063 0.000 1.137 52 R CA 1.773 57.935 56.100 0.103 0.000 0.945 52 R CB -0.084 30.256 30.300 0.066 0.000 0.845 52 R HN 0.239 nan 8.270 nan 0.000 0.430 53 N N 0.083 118.789 118.700 0.009 0.000 2.321 53 N HA -0.047 4.693 4.740 -0.000 0.000 0.242 53 N C -1.025 174.470 175.510 -0.026 0.000 1.141 53 N CA -0.154 52.891 53.050 -0.008 0.000 0.864 53 N CB 0.448 38.919 38.487 -0.028 0.000 1.100 53 N HN 0.177 nan 8.380 nan 0.000 0.510 54 Y N 2.242 122.452 120.300 -0.151 0.000 2.511 54 Y HA 0.038 4.588 4.550 0.000 0.000 0.332 54 Y C -0.038 175.827 175.900 -0.059 0.000 1.177 54 Y CA 0.008 57.984 58.100 -0.207 0.000 1.422 54 Y CB 0.469 38.799 38.460 -0.216 0.000 1.271 54 Y HN -0.039 nan 8.280 nan 0.000 0.550 55 D N 3.628 123.612 120.400 -0.692 0.000 2.471 55 D HA 0.139 4.779 4.640 -0.000 0.000 0.245 55 D C 0.481 176.282 176.300 -0.832 0.000 1.116 55 D CA -0.022 53.651 54.000 -0.546 0.000 0.853 55 D CB 1.329 41.966 40.800 -0.270 0.000 1.123 55 D HN 0.636 nan 8.370 nan 0.000 0.540 56 S N 3.574 118.879 115.700 -0.658 0.000 2.428 56 S HA -0.135 4.335 4.470 -0.000 0.000 0.230 56 S C 1.822 176.385 174.600 -0.062 0.000 1.014 56 S CA 0.282 58.269 58.200 -0.355 0.000 0.957 56 S CB -0.084 63.159 63.200 0.072 0.000 0.784 56 S HN 0.436 nan 8.310 nan 0.000 0.499 57 M N 2.119 121.690 119.600 -0.049 0.000 2.132 57 M HA 0.064 4.544 4.480 -0.000 0.000 0.263 57 M C 2.306 178.665 176.300 0.098 0.000 1.065 57 M CA 1.635 56.978 55.300 0.071 0.000 1.122 57 M CB -1.095 31.524 32.600 0.030 0.000 1.365 57 M HN 0.557 nan 8.290 nan 0.000 0.411 58 K N 0.061 120.446 120.400 -0.026 0.000 2.057 58 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 58 K C 1.714 178.311 176.600 -0.005 0.000 1.049 58 K CA 1.874 58.145 56.287 -0.027 0.000 0.931 58 K CB -0.145 32.307 32.500 -0.080 0.000 0.714 58 K HN 0.081 nan 8.250 nan 0.000 0.440 59 D N 0.254 120.640 120.400 -0.024 0.000 2.092 59 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 59 D C 1.748 178.147 176.300 0.166 0.000 0.994 59 D CA 1.301 55.347 54.000 0.077 0.000 0.828 59 D CB -0.333 40.550 40.800 0.140 0.000 0.963 59 D HN 0.319 nan 8.370 nan 0.000 0.450 60 F N 1.104 121.117 119.950 0.105 0.000 2.087 60 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 60 F C 2.253 178.164 175.800 0.185 0.000 1.100 60 F CA 1.909 60.019 58.000 0.183 0.000 1.226 60 F CB -0.175 38.882 39.000 0.095 0.000 0.983 60 F HN -0.083 nan 8.300 nan 0.000 0.479 61 E N 0.724 120.856 120.200 -0.112 0.000 2.051 61 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 61 E C 2.040 178.524 176.600 -0.193 0.000 0.991 61 E CA 1.959 58.237 56.400 -0.202 0.000 0.799 61 E CB -0.331 29.369 29.700 -0.001 0.000 0.748 61 E HN 0.617 nan 8.360 nan 0.000 0.449 62 E N -0.564 119.574 120.200 -0.103 0.000 2.118 62 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 62 E C 2.136 178.653 176.600 -0.137 0.000 0.992 62 E CA 1.346 57.691 56.400 -0.092 0.000 0.804 62 E CB -0.170 29.502 29.700 -0.046 0.000 0.741 62 E HN 0.324 nan 8.360 nan 0.000 0.458 63 M N -0.012 119.494 119.600 -0.157 0.000 2.099 63 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 63 M C 2.495 178.574 176.300 -0.369 0.000 1.067 63 M CA 1.184 56.327 55.300 -0.262 0.000 1.124 63 M CB -0.176 32.292 32.600 -0.219 0.000 1.353 63 M HN -0.009 nan 8.290 nan 0.000 0.410 64 R N 1.101 121.412 120.500 -0.315 0.000 2.094 64 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 64 R C 1.906 178.114 176.300 -0.153 0.000 1.137 64 R CA 1.979 57.957 56.100 -0.203 0.000 0.943 64 R CB -0.139 29.906 30.300 -0.424 0.000 0.850 64 R HN 0.262 nan 8.270 nan 0.000 0.433 65 K N -0.525 119.781 120.400 -0.156 0.000 2.281 65 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 65 K C 1.697 178.237 176.600 -0.100 0.000 1.046 65 K CA 1.204 57.431 56.287 -0.100 0.000 0.938 65 K CB 0.022 32.473 32.500 -0.082 0.000 0.737 65 K HN 0.268 nan 8.250 nan 0.000 0.458 66 A N 0.177 122.913 122.820 -0.139 0.000 2.218 66 A HA 0.221 4.541 4.320 -0.000 0.000 0.209 66 A C 1.320 178.827 177.584 -0.129 0.000 1.168 66 A CA 0.675 52.636 52.037 -0.126 0.000 0.804 66 A CB -0.122 18.793 19.000 -0.141 0.000 0.834 66 A HN 0.348 nan 8.150 nan 0.000 0.482 67 G N 0.047 108.762 108.800 -0.142 0.000 2.142 67 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.225 67 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.225 67 G C 0.714 175.527 174.900 -0.144 0.000 1.015 67 G CA 0.433 45.472 45.100 -0.101 0.000 0.716 67 G HN 1.210 nan 8.290 nan 0.000 0.508 68 I N -3.448 116.937 120.570 -0.309 0.000 3.030 68 I HA 0.477 4.647 4.170 -0.000 0.000 0.270 68 I C 1.157 177.100 176.117 -0.291 0.000 1.211 68 I CA -0.126 60.949 61.300 -0.376 0.000 1.479 68 I CB 0.002 37.691 38.000 -0.518 0.000 1.105 68 I HN 0.078 nan 8.210 nan 0.000 0.447 69 F N 1.482 121.440 119.950 0.015 0.000 2.377 69 F HA 0.342 4.869 4.527 -0.000 0.000 0.328 69 F C 1.566 177.391 175.800 0.042 0.000 1.094 69 F CA -0.530 57.499 58.000 0.048 0.000 1.093 69 F CB 1.101 40.156 39.000 0.091 0.000 1.214 69 F HN -0.125 nan 8.300 nan 0.000 0.518 70 Q N 0.421 120.391 119.800 0.284 0.000 2.204 70 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 70 Q C 2.025 178.111 176.000 0.142 0.000 0.946 70 Q CA 1.177 57.076 55.803 0.161 0.000 0.859 70 Q CB 0.119 28.926 28.738 0.115 0.000 0.946 70 Q HN 0.781 nan 8.270 nan 0.000 0.474 71 S N -0.479 115.306 115.700 0.142 0.000 2.527 71 S HA 0.257 4.727 4.470 -0.000 0.000 0.222 71 S C 0.636 175.296 174.600 0.100 0.000 0.985 71 S CA 0.125 58.372 58.200 0.078 0.000 0.921 71 S CB 0.517 63.724 63.200 0.012 0.000 0.772 71 S HN 0.208 nan 8.310 nan 0.000 0.529 72 A N 1.584 124.515 122.820 0.185 0.000 2.599 72 A HA 0.649 4.969 4.320 -0.000 0.000 0.281 72 A C -0.384 177.334 177.584 0.224 0.000 1.137 72 A CA -0.960 51.206 52.037 0.214 0.000 0.767 72 A CB 0.948 20.137 19.000 0.315 0.000 1.266 72 A HN 0.097 nan 8.150 nan 0.000 0.420 73 K N 0.000 120.483 120.400 0.138 0.000 2.780 73 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 73 K CA 0.000 56.343 56.287 0.093 0.000 0.838 73 K CB 0.000 32.538 32.500 0.064 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543