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 2z4m_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 V N 5.208 125.095 119.914 -0.045 0.000 2.455 2 V HA 0.916 5.036 4.120 0.000 0.000 0.273 2 V C -0.173 175.864 176.094 -0.094 0.000 1.045 2 V CA 1.194 63.430 62.300 -0.106 0.000 0.976 2 V CB 0.876 32.602 31.823 -0.161 0.000 0.993 2 V HN 0.999 nan 8.190 nan 0.000 0.475 3 T N 4.993 119.481 114.554 -0.110 0.000 2.838 3 T HA 0.678 5.028 4.350 0.000 0.000 0.292 3 T C -0.669 173.970 174.700 -0.101 0.000 1.113 3 T CA -0.867 61.185 62.100 -0.080 0.000 1.008 3 T CB 1.670 70.507 68.868 -0.052 0.000 1.259 3 T HN 0.561 nan 8.240 nan 0.000 0.520 4 I N 1.839 122.367 120.570 -0.070 0.000 2.378 4 I HA 0.653 4.823 4.170 0.000 0.000 0.291 4 I C 0.233 176.316 176.117 -0.058 0.000 0.992 4 I CA -1.013 60.248 61.300 -0.065 0.000 1.154 4 I CB 1.452 39.430 38.000 -0.036 0.000 1.315 4 I HN 0.799 nan 8.210 nan 0.000 0.448 5 R N 4.587 125.054 120.500 -0.054 0.000 2.870 5 R HA 0.819 5.159 4.340 0.000 0.000 0.262 5 R C -1.869 174.410 176.300 -0.035 0.000 1.112 5 R CA -1.134 54.934 56.100 -0.054 0.000 0.976 5 R CB 1.056 31.330 30.300 -0.044 0.000 1.261 5 R HN 0.208 nan 8.270 nan 0.000 0.453 6 L N 0.491 121.698 121.223 -0.027 0.000 2.331 6 L HA 0.783 5.123 4.340 0.000 0.000 0.275 6 L C -0.605 176.327 176.870 0.104 0.000 1.022 6 L CA -0.494 54.378 54.840 0.052 0.000 0.812 6 L CB 1.965 44.044 42.059 0.033 0.000 1.257 6 L HN 0.899 nan 8.230 nan 0.000 0.435 7 A N 2.470 125.335 122.820 0.074 0.000 2.343 7 A HA 0.640 4.960 4.320 0.000 0.000 0.308 7 A C -0.350 177.023 177.584 -0.351 0.000 1.092 7 A CA -0.725 51.250 52.037 -0.103 0.000 0.751 7 A CB 0.835 19.721 19.000 -0.191 0.000 1.203 7 A HN 0.686 nan 8.150 nan 0.000 0.452 8 R N 1.534 121.838 120.500 -0.326 0.000 2.570 8 R HA 0.207 4.547 4.340 0.000 0.000 0.277 8 R C -0.318 175.703 176.300 -0.464 0.000 1.039 8 R CA 0.408 56.193 56.100 -0.526 0.000 1.065 8 R CB 0.172 30.248 30.300 -0.372 0.000 0.964 8 R HN 0.906 nan 8.270 nan 0.000 0.428 9 H N 1.884 120.898 119.070 -0.092 0.000 3.838 9 H HA 0.147 4.703 4.556 0.000 0.000 0.255 9 H C 0.768 176.073 175.328 -0.040 0.000 1.074 9 H CA 0.405 56.433 56.048 -0.033 0.000 1.143 9 H CB 0.430 30.189 29.762 -0.005 0.000 1.479 9 H HN 0.770 nan 8.280 nan 0.000 0.644 10 G N 0.960 109.816 108.800 0.095 0.000 2.712 10 G HA2 0.339 4.299 3.960 0.000 0.000 0.258 10 G HA3 0.339 4.299 3.960 0.000 0.000 0.258 10 G C 0.544 175.457 174.900 0.022 0.000 1.241 10 G CA 0.351 45.494 45.100 0.072 0.000 0.923 10 G HN 0.372 nan 8.290 nan 0.000 0.548 11 A N -0.501 122.330 122.820 0.019 0.000 2.296 11 A HA 0.514 4.834 4.320 0.000 0.000 0.276 11 A C 0.951 178.539 177.584 0.008 0.000 1.356 11 A CA -0.278 51.764 52.037 0.008 0.000 0.825 11 A CB 0.171 19.175 19.000 0.006 0.000 1.308 11 A HN 0.611 nan 8.150 nan 0.000 0.515 12 K N -0.022 120.383 120.400 0.008 0.000 2.368 12 K HA 0.117 4.437 4.320 0.000 0.000 0.282 12 K C -0.085 176.525 176.600 0.016 0.000 1.035 12 K CA 0.525 56.818 56.287 0.010 0.000 0.973 12 K CB 0.181 32.687 32.500 0.010 0.000 0.957 12 K HN 0.664 nan 8.250 nan 0.000 0.474 13 K N 1.551 121.963 120.400 0.020 0.000 3.595 13 K HA -0.235 4.085 4.320 0.000 0.000 0.284 13 K C -0.239 176.382 176.600 0.034 0.000 1.150 13 K CA 1.750 58.054 56.287 0.029 0.000 1.056 13 K CB -0.538 31.977 32.500 0.025 0.000 1.354 13 K HN 0.653 nan 8.250 nan 0.000 0.448 14 R N 0.807 121.325 120.500 0.030 0.000 2.724 14 R HA 0.205 4.545 4.340 0.000 0.000 0.284 14 R C -2.505 173.822 176.300 0.044 0.000 1.481 14 R CA -1.516 54.609 56.100 0.041 0.000 1.652 14 R CB 1.154 31.477 30.300 0.040 0.000 1.175 14 R HN 0.118 nan 8.270 nan 0.000 0.613 15 P HA 0.108 nan 4.420 nan 0.000 0.277 15 P C -0.673 176.655 177.300 0.048 0.000 1.276 15 P CA -0.184 62.881 63.100 -0.059 0.000 0.788 15 P CB 0.815 32.383 31.700 -0.219 0.000 1.114 16 F N -0.015 119.805 119.950 -0.216 0.000 3.397 16 F HA 0.300 4.827 4.527 0.000 0.000 0.406 16 F C -1.187 174.602 175.800 -0.018 0.000 1.166 16 F CA -0.739 57.242 58.000 -0.032 0.000 1.322 16 F CB -0.199 38.808 39.000 0.010 0.000 2.322 16 F HN 0.066 nan 8.300 nan 0.000 0.709 17 Y N 2.228 122.655 120.300 0.212 0.000 2.457 17 Y HA 0.357 4.907 4.550 0.000 0.000 0.341 17 Y C 0.580 176.665 175.900 0.309 0.000 1.240 17 Y CA 0.249 58.474 58.100 0.207 0.000 1.437 17 Y CB 0.535 39.113 38.460 0.197 0.000 1.328 17 Y HN 0.535 nan 8.280 nan 0.000 0.588 18 Q N 1.013 121.034 119.800 0.367 0.000 2.290 18 Q HA 0.493 4.833 4.340 0.000 0.000 0.269 18 Q C -1.773 174.333 176.000 0.177 0.000 1.016 18 Q CA -0.622 55.390 55.803 0.349 0.000 0.754 18 Q CB 1.423 30.386 28.738 0.375 0.000 1.247 18 Q HN 0.578 nan 8.270 nan 0.000 0.451 19 V N 4.249 124.259 119.914 0.160 0.000 2.479 19 V HA 0.334 4.454 4.120 0.000 0.000 0.281 19 V C -0.251 175.847 176.094 0.006 0.000 1.031 19 V CA -0.002 62.332 62.300 0.057 0.000 1.038 19 V CB 0.955 32.803 31.823 0.043 0.000 0.981 19 V HN 0.597 nan 8.190 nan 0.000 0.478 20 V N 6.245 126.130 119.914 -0.049 0.000 2.932 20 V HA 0.512 4.632 4.120 0.000 0.000 0.307 20 V C -0.621 175.417 176.094 -0.093 0.000 1.147 20 V CA -0.491 61.742 62.300 -0.111 0.000 0.951 20 V CB 2.696 34.337 31.823 -0.303 0.000 1.031 20 V HN 0.540 nan 8.190 nan 0.000 0.426 21 V N 6.462 126.305 119.914 -0.119 0.000 2.432 21 V HA 0.866 4.986 4.120 0.000 0.000 0.271 21 V C 0.627 176.581 176.094 -0.234 0.000 1.046 21 V CA 0.847 62.992 62.300 -0.259 0.000 0.945 21 V CB 0.493 31.970 31.823 -0.577 0.000 0.992 21 V HN 1.316 nan 8.190 nan 0.000 0.471 22 A N 4.083 126.790 122.820 -0.189 0.000 2.529 22 A HA 0.609 4.929 4.320 0.000 0.000 0.296 22 A C -1.055 176.457 177.584 -0.120 0.000 1.205 22 A CA -0.634 51.338 52.037 -0.107 0.000 0.671 22 A CB 1.277 20.306 19.000 0.050 0.000 1.301 22 A HN 0.634 nan 8.150 nan 0.000 0.450 23 D N 0.343 120.701 120.400 -0.070 0.000 2.264 23 D HA 0.294 4.934 4.640 0.000 0.000 0.250 23 D C 1.549 177.831 176.300 -0.031 0.000 1.113 23 D CA 0.584 54.551 54.000 -0.055 0.000 0.871 23 D CB 1.626 42.403 40.800 -0.039 0.000 1.167 23 D HN 0.566 nan 8.370 nan 0.000 0.447 24 S N 4.965 120.647 115.700 -0.031 0.000 2.368 24 S HA -0.310 4.160 4.470 0.000 0.000 0.226 24 S C 1.695 176.289 174.600 -0.009 0.000 1.044 24 S CA 1.040 59.228 58.200 -0.020 0.000 1.062 24 S CB -0.249 62.939 63.200 -0.019 0.000 0.931 24 S HN 0.575 nan 8.310 nan 0.000 0.440 25 R N 2.289 122.784 120.500 -0.009 0.000 2.211 25 R HA 0.145 4.485 4.340 0.000 0.000 0.240 25 R C 0.294 176.595 176.300 0.001 0.000 1.144 25 R CA 0.807 56.905 56.100 -0.003 0.000 0.992 25 R CB -1.177 29.120 30.300 -0.004 0.000 0.869 25 R HN 0.577 nan 8.270 nan 0.000 0.462 26 N N 0.413 119.114 118.700 0.003 0.000 2.497 26 N HA 0.248 4.988 4.740 0.000 0.000 0.268 26 N C -0.645 174.880 175.510 0.025 0.000 1.171 26 N CA 0.162 53.220 53.050 0.013 0.000 0.948 26 N CB 0.871 39.369 38.487 0.019 0.000 1.069 26 N HN 0.248 nan 8.380 nan 0.000 0.460 27 A N 2.305 125.143 122.820 0.029 0.000 2.555 27 A HA 0.017 4.337 4.320 0.000 0.000 0.233 27 A C 1.129 178.743 177.584 0.050 0.000 1.060 27 A CA -0.180 51.877 52.037 0.035 0.000 0.759 27 A CB 0.304 19.325 19.000 0.035 0.000 0.995 27 A HN 0.885 nan 8.150 nan 0.000 0.506 28 R N 2.497 123.022 120.500 0.041 0.000 2.326 28 R HA -0.218 4.122 4.340 0.000 0.000 0.216 28 R C 0.959 177.297 176.300 0.064 0.000 1.064 28 R CA 2.169 58.293 56.100 0.041 0.000 0.827 28 R CB -1.094 29.223 30.300 0.029 0.000 0.809 28 R HN 0.765 nan 8.270 nan 0.000 0.430 29 N N 1.431 120.167 118.700 0.059 0.000 2.609 29 N HA 0.003 4.743 4.740 0.000 0.000 0.190 29 N C 0.958 176.584 175.510 0.192 0.000 1.157 29 N CA 1.043 54.163 53.050 0.117 0.000 0.918 29 N CB -0.354 38.198 38.487 0.108 0.000 0.978 29 N HN 0.514 nan 8.380 nan 0.000 0.448 30 G N 1.050 109.935 108.800 0.142 0.000 2.447 30 G HA2 -0.013 3.947 3.960 0.000 0.000 0.269 30 G HA3 -0.013 3.947 3.960 0.000 0.000 0.269 30 G C 0.300 175.304 174.900 0.173 0.000 1.455 30 G CA -0.495 44.679 45.100 0.124 0.000 1.061 30 G HN 0.292 nan 8.290 nan 0.000 0.545 31 R N -0.995 119.540 120.500 0.058 0.000 2.734 31 R HA 0.359 4.699 4.340 0.000 0.000 0.266 31 R C -0.691 175.637 176.300 0.047 0.000 1.044 31 R CA 0.199 56.258 56.100 -0.069 0.000 1.128 31 R CB 0.112 30.348 30.300 -0.107 0.000 1.010 31 R HN 0.497 nan 8.270 nan 0.000 0.461 32 F N -0.191 119.759 119.950 0.000 0.000 2.715 32 F HA 0.427 4.954 4.527 0.000 0.000 0.318 32 F C 0.247 176.029 175.800 -0.031 0.000 1.141 32 F CA -1.217 56.769 58.000 -0.023 0.000 0.950 32 F CB 0.732 39.729 39.000 -0.004 0.000 1.374 32 F HN 0.254 nan 8.300 nan 0.000 0.477 33 I N 0.095 120.780 120.570 0.192 0.000 2.429 33 I HA 0.094 4.264 4.170 0.000 0.000 0.247 33 I C -0.188 176.088 176.117 0.266 0.000 1.099 33 I CA 0.851 62.207 61.300 0.094 0.000 1.422 33 I CB 0.054 37.973 38.000 -0.134 0.000 1.112 33 I HN 0.773 nan 8.210 nan 0.000 0.430 34 E N 0.930 121.336 120.200 0.343 0.000 2.381 34 E HA 0.255 4.605 4.350 0.000 0.000 0.286 34 E C -0.639 176.065 176.600 0.173 0.000 0.960 34 E CA -0.858 55.750 56.400 0.346 0.000 0.793 34 E CB 1.327 31.230 29.700 0.339 0.000 1.225 34 E HN -0.097 nan 8.360 nan 0.000 0.420 35 R N 2.996 123.546 120.500 0.085 0.000 2.248 35 R HA 0.276 4.616 4.340 0.000 0.000 0.337 35 R C -1.339 174.992 176.300 0.052 0.000 1.085 35 R CA -0.246 55.801 56.100 -0.089 0.000 0.934 35 R CB 1.055 31.255 30.300 -0.166 0.000 1.034 35 R HN 0.468 nan 8.270 nan 0.000 0.465 36 V N 5.285 125.237 119.914 0.063 0.000 2.325 36 V HA 0.615 4.735 4.120 0.000 0.000 0.280 36 V C -0.225 175.933 176.094 0.106 0.000 1.016 36 V CA 0.698 63.065 62.300 0.112 0.000 0.818 36 V CB 0.711 32.626 31.823 0.153 0.000 1.019 36 V HN 1.043 nan 8.190 nan 0.000 0.434 37 G N 5.847 114.731 108.800 0.141 0.000 2.733 37 G HA2 0.020 3.980 3.960 0.000 0.000 0.686 37 G HA3 0.020 3.980 3.960 0.000 0.000 0.686 37 G C -1.073 173.970 174.900 0.239 0.000 1.373 37 G CA -0.058 45.133 45.100 0.151 0.000 0.838 37 G HN 2.150 nan 8.290 nan 0.000 0.588 38 F N -0.394 119.632 119.950 0.127 0.000 2.675 38 F HA 0.946 5.473 4.527 0.000 0.000 0.324 38 F C -0.921 174.986 175.800 0.178 0.000 1.106 38 F CA -2.021 56.087 58.000 0.181 0.000 0.970 38 F CB 1.768 40.924 39.000 0.260 0.000 1.385 38 F HN 1.061 nan 8.300 nan 0.000 0.489 39 F N 1.924 121.883 119.950 0.015 0.000 2.631 39 F HA 0.611 5.138 4.527 0.000 0.000 0.308 39 F C -1.957 173.663 175.800 -0.300 0.000 1.097 39 F CA -0.732 57.129 58.000 -0.232 0.000 0.952 39 F CB 2.086 41.003 39.000 -0.138 0.000 1.307 39 F HN 0.818 nan 8.300 nan 0.000 0.450 40 N N 4.769 122.541 118.700 -1.547 0.000 2.549 40 N HA 0.432 5.172 4.740 0.000 0.000 0.290 40 N C -2.860 171.940 175.510 -1.184 0.000 1.122 40 N CA -1.625 50.703 53.050 -1.204 0.000 0.885 40 N CB 2.541 40.568 38.487 -0.766 0.000 1.455 40 N HN 0.292 nan 8.380 nan 0.000 0.521 41 P HA 0.173 nan 4.420 nan 0.000 0.253 41 P C -0.168 177.066 177.300 -0.111 0.000 1.508 41 P CA 0.057 63.010 63.100 -0.245 0.000 0.883 41 P CB 0.274 32.076 31.700 0.171 0.000 1.519 42 I N -0.914 119.560 120.570 -0.160 0.000 3.882 42 I HA 0.273 4.443 4.170 0.000 0.000 0.252 42 I C 1.397 177.477 176.117 -0.062 0.000 1.087 42 I CA 0.390 61.651 61.300 -0.064 0.000 1.764 42 I CB -1.062 36.927 38.000 -0.020 0.000 1.620 42 I HN 0.055 nan 8.210 nan 0.000 0.437 43 A N 1.727 124.512 122.820 -0.059 0.000 6.069 43 A HA -0.209 4.111 4.320 0.000 0.000 0.278 43 A C 0.628 178.208 177.584 -0.008 0.000 2.017 43 A CA 2.076 54.096 52.037 -0.029 0.000 0.717 43 A CB -1.723 17.244 19.000 -0.055 0.000 1.159 43 A HN 1.334 nan 8.150 nan 0.000 0.378 44 S N -2.501 113.197 115.700 -0.003 0.000 2.906 44 S HA 0.416 4.886 4.470 0.000 0.000 0.195 44 S C -0.108 174.494 174.600 0.004 0.000 0.778 44 S CA 1.216 59.418 58.200 0.003 0.000 0.980 44 S CB 0.379 63.584 63.200 0.009 0.000 1.469 44 S HN 2.363 nan 8.310 nan 0.000 0.550 45 E N 2.632 122.831 120.200 -0.001 0.000 2.586 45 E HA -0.217 4.133 4.350 0.000 0.000 0.259 45 E C 0.345 176.950 176.600 0.009 0.000 1.107 45 E CA 1.353 57.754 56.400 0.002 0.000 0.754 45 E CB -1.756 27.945 29.700 0.002 0.000 1.335 45 E HN 1.010 nan 8.360 nan 0.000 0.411 46 K N 0.253 120.661 120.400 0.014 0.000 2.878 46 K HA 0.065 4.385 4.320 0.000 0.000 0.242 46 K C 0.490 177.108 176.600 0.029 0.000 0.985 46 K CA 0.662 56.962 56.287 0.023 0.000 1.168 46 K CB 0.224 32.743 32.500 0.031 0.000 0.993 46 K HN -0.034 nan 8.250 nan 0.000 0.476 47 E N -0.734 119.479 120.200 0.022 0.000 3.680 47 E HA -0.247 4.103 4.350 0.000 0.000 0.309 47 E C -0.414 176.207 176.600 0.035 0.000 0.793 47 E CA 2.013 58.427 56.400 0.024 0.000 1.083 47 E CB -0.780 28.935 29.700 0.026 0.000 1.548 47 E HN 0.734 nan 8.360 nan 0.000 0.456 48 E N -2.662 117.566 120.200 0.046 0.000 2.446 48 E HA 0.732 5.082 4.350 0.000 0.000 0.276 48 E C 0.513 177.151 176.600 0.063 0.000 0.969 48 E CA -0.036 56.410 56.400 0.077 0.000 0.800 48 E CB 1.686 31.471 29.700 0.142 0.000 1.341 48 E HN 0.107 nan 8.360 nan 0.000 0.460 49 G N 0.209 109.050 108.800 0.069 0.000 3.987 49 G HA2 0.081 4.041 3.960 0.000 0.000 0.220 49 G HA3 0.081 4.041 3.960 0.000 0.000 0.220 49 G C -0.468 174.252 174.900 -0.300 0.000 0.871 49 G CA 0.254 45.330 45.100 -0.039 0.000 0.881 49 G HN 0.562 nan 8.290 nan 0.000 0.674 50 T N -0.023 114.282 114.554 -0.415 0.000 3.159 50 T HA 0.689 5.039 4.350 0.000 0.000 0.343 50 T C -0.701 173.658 174.700 -0.569 0.000 1.364 50 T CA -0.543 61.191 62.100 -0.611 0.000 1.102 50 T CB 2.859 71.619 68.868 -0.180 0.000 1.263 50 T HN 0.351 nan 8.240 nan 0.000 0.477 51 R N 1.176 121.252 120.500 -0.706 0.000 3.236 51 R HA 0.924 5.264 4.340 0.000 0.000 0.234 51 R C -0.444 175.765 176.300 -0.151 0.000 1.541 51 R CA -0.643 55.269 56.100 -0.312 0.000 1.038 51 R CB 0.555 30.751 30.300 -0.173 0.000 1.587 51 R HN 0.436 nan 8.270 nan 0.000 0.515 52 L N -1.365 119.835 121.223 -0.040 0.000 2.203 52 L HA 0.124 4.464 4.340 0.000 0.000 0.254 52 L C -1.397 175.497 176.870 0.040 0.000 1.162 52 L CA 0.827 55.666 54.840 -0.002 0.000 1.407 52 L CB 0.127 42.176 42.059 -0.017 0.000 2.645 52 L HN 0.740 nan 8.230 nan 0.000 0.525 53 D N 0.749 121.175 120.400 0.043 0.000 2.956 53 D HA -0.208 4.432 4.640 0.000 0.000 0.240 53 D C 1.099 177.433 176.300 0.057 0.000 1.141 53 D CA 0.983 55.017 54.000 0.057 0.000 0.820 53 D CB -0.918 39.930 40.800 0.080 0.000 0.988 53 D HN 0.429 nan 8.370 nan 0.000 0.417 54 L N 0.789 122.037 121.223 0.041 0.000 2.064 54 L HA -0.271 4.069 4.340 0.000 0.000 0.216 54 L C 2.156 179.057 176.870 0.051 0.000 1.077 54 L CA 2.250 57.114 54.840 0.041 0.000 0.766 54 L CB -0.446 41.629 42.059 0.026 0.000 0.890 54 L HN 0.300 nan 8.230 nan 0.000 0.435 55 D N -0.647 119.780 120.400 0.044 0.000 2.103 55 D HA -0.185 4.455 4.640 0.000 0.000 0.190 55 D C 2.395 178.730 176.300 0.057 0.000 0.997 55 D CA 1.159 55.182 54.000 0.037 0.000 0.833 55 D CB -0.047 40.765 40.800 0.020 0.000 0.961 55 D HN 0.106 nan 8.370 nan 0.000 0.447 56 R N 0.317 120.863 120.500 0.077 0.000 2.066 56 R HA -0.053 4.287 4.340 0.000 0.000 0.232 56 R C 2.311 178.734 176.300 0.205 0.000 1.131 56 R CA 0.508 56.683 56.100 0.125 0.000 0.955 56 R CB -0.866 29.523 30.300 0.148 0.000 0.851 56 R HN 0.298 nan 8.270 nan 0.000 0.432 57 I N 1.034 121.709 120.570 0.174 0.000 2.118 57 I HA -0.288 3.882 4.170 0.000 0.000 0.241 57 I C 2.433 178.658 176.117 0.179 0.000 1.070 57 I CA 1.645 63.055 61.300 0.184 0.000 1.327 57 I CB -1.491 36.572 38.000 0.106 0.000 1.034 57 I HN 0.077 nan 8.210 nan 0.000 0.405 58 A N 0.107 123.000 122.820 0.123 0.000 1.873 58 A HA -0.335 3.985 4.320 0.000 0.000 0.218 58 A C 2.277 179.924 177.584 0.106 0.000 1.193 58 A CA 2.419 54.514 52.037 0.097 0.000 0.629 58 A CB -1.256 17.785 19.000 0.068 0.000 0.826 58 A HN 0.564 nan 8.150 nan 0.000 0.447 59 H N -1.654 117.402 119.070 -0.023 0.000 2.267 59 H HA -0.267 4.289 4.556 0.000 0.000 0.291 59 H C 1.870 177.117 175.328 -0.134 0.000 1.094 59 H CA 2.592 58.556 56.048 -0.140 0.000 1.227 59 H CB -0.591 29.005 29.762 -0.277 0.000 1.351 59 H HN 0.692 nan 8.280 nan 0.000 0.483 60 W N -0.381 120.900 121.300 -0.032 0.000 2.354 60 W HA -0.147 4.513 4.660 0.000 0.000 0.315 60 W C 2.816 179.293 176.519 -0.070 0.000 1.206 60 W CA 1.284 58.575 57.345 -0.091 0.000 1.290 60 W CB -0.686 28.773 29.460 -0.002 0.000 1.152 60 W HN 0.014 nan 8.180 nan 0.000 0.489 61 V N 0.805 120.848 119.914 0.216 0.000 2.231 61 V HA -0.324 3.796 4.120 0.000 0.000 0.250 61 V C 2.270 178.402 176.094 0.062 0.000 1.058 61 V CA 2.196 64.565 62.300 0.115 0.000 1.022 61 V CB -1.827 30.046 31.823 0.083 0.000 0.640 61 V HN 0.427 nan 8.190 nan 0.000 0.445 62 G N -1.495 107.322 108.800 0.028 0.000 2.559 62 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 62 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 62 G C 1.212 176.094 174.900 -0.031 0.000 1.126 62 G CA 0.238 45.336 45.100 -0.003 0.000 0.778 62 G HN 0.609 nan 8.290 nan 0.000 0.543 63 Q N -0.492 119.282 119.800 -0.044 0.000 2.201 63 Q HA 0.339 4.679 4.340 0.000 0.000 0.217 63 Q C 1.431 177.459 176.000 0.048 0.000 0.860 63 Q CA 0.188 55.958 55.803 -0.055 0.000 0.984 63 Q CB 0.639 29.249 28.738 -0.213 0.000 1.095 63 Q HN 0.432 nan 8.270 nan 0.000 0.477 64 G N 0.417 109.249 108.800 0.054 0.000 2.194 64 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 64 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 64 G C 0.364 175.309 174.900 0.074 0.000 0.987 64 G CA -0.132 45.004 45.100 0.060 0.000 0.635 64 G HN 0.530 nan 8.290 nan 0.000 0.520 65 A N 0.145 123.036 122.820 0.119 0.000 2.425 65 A HA 0.716 5.036 4.320 0.000 0.000 0.242 65 A C 1.112 178.724 177.584 0.047 0.000 1.077 65 A CA 1.610 53.703 52.037 0.093 0.000 0.781 65 A CB 0.351 19.456 19.000 0.174 0.000 1.020 65 A HN 0.745 nan 8.150 nan 0.000 0.494 66 T N -0.240 114.322 114.554 0.012 0.000 3.160 66 T HA 0.622 4.972 4.350 0.000 0.000 0.251 66 T C -0.429 174.267 174.700 -0.005 0.000 1.088 66 T CA 0.419 62.519 62.100 0.000 0.000 1.119 66 T CB 0.073 68.933 68.868 -0.013 0.000 2.590 66 T HN 1.236 nan 8.240 nan 0.000 0.482 67 I N 0.769 121.326 120.570 -0.022 0.000 2.710 67 I HA 0.235 4.405 4.170 0.000 0.000 0.288 67 I C -0.559 175.530 176.117 -0.047 0.000 1.683 67 I CA -0.281 60.999 61.300 -0.033 0.000 1.107 67 I CB 0.643 38.628 38.000 -0.024 0.000 1.590 67 I HN 0.663 nan 8.210 nan 0.000 0.448 68 S N 5.003 120.666 115.700 -0.062 0.000 2.584 68 S HA 0.238 4.708 4.470 0.000 0.000 0.270 68 S C 0.799 175.347 174.600 -0.087 0.000 1.346 68 S CA 0.398 58.554 58.200 -0.073 0.000 1.018 68 S CB 0.815 63.963 63.200 -0.087 0.000 0.899 68 S HN 0.638 nan 8.310 nan 0.000 0.542 69 D N 1.853 122.202 120.400 -0.085 0.000 2.106 69 D HA -0.159 4.481 4.640 0.000 0.000 0.191 69 D C 1.967 178.193 176.300 -0.124 0.000 0.997 69 D CA 1.592 55.538 54.000 -0.090 0.000 0.834 69 D CB -0.408 40.344 40.800 -0.080 0.000 0.956 69 D HN 0.601 nan 8.370 nan 0.000 0.448 70 R N 1.218 121.620 120.500 -0.163 0.000 2.088 70 R HA -0.128 4.212 4.340 0.000 0.000 0.232 70 R C 2.325 178.467 176.300 -0.264 0.000 1.136 70 R CA 1.437 57.395 56.100 -0.236 0.000 0.926 70 R CB -1.180 28.933 30.300 -0.312 0.000 0.837 70 R HN 0.143 nan 8.270 nan 0.000 0.429 71 V N 0.790 120.553 119.914 -0.252 0.000 2.278 71 V HA -0.283 3.837 4.120 0.000 0.000 0.251 71 V C 2.112 178.111 176.094 -0.158 0.000 1.062 71 V CA 2.629 64.794 62.300 -0.225 0.000 1.038 71 V CB -1.045 30.684 31.823 -0.156 0.000 0.646 71 V HN 0.542 nan 8.190 nan 0.000 0.447 72 A N -0.128 122.620 122.820 -0.119 0.000 1.917 72 A HA -0.187 4.133 4.320 0.000 0.000 0.219 72 A C 2.487 180.017 177.584 -0.088 0.000 1.182 72 A CA 2.797 54.784 52.037 -0.084 0.000 0.633 72 A CB -1.223 17.736 19.000 -0.068 0.000 0.819 72 A HN 1.033 nan 8.150 nan 0.000 0.448 73 A N -0.215 122.537 122.820 -0.113 0.000 1.883 73 A HA -0.084 4.236 4.320 0.000 0.000 0.217 73 A C 2.160 179.682 177.584 -0.103 0.000 1.186 73 A CA 1.555 53.529 52.037 -0.105 0.000 0.624 73 A CB -0.681 18.244 19.000 -0.125 0.000 0.822 73 A HN 0.511 nan 8.150 nan 0.000 0.444 74 L N -0.422 120.714 121.223 -0.145 0.000 2.043 74 L HA -0.248 4.092 4.340 0.000 0.000 0.212 74 L C 2.473 179.300 176.870 -0.071 0.000 1.075 74 L CA 1.552 56.320 54.840 -0.120 0.000 0.752 74 L CB -0.778 41.176 42.059 -0.175 0.000 0.891 74 L HN 0.414 nan 8.230 nan 0.000 0.432 75 I N -0.360 120.170 120.570 -0.068 0.000 2.194 75 I HA -0.290 3.880 4.170 0.000 0.000 0.246 75 I C 2.427 178.525 176.117 -0.032 0.000 1.093 75 I CA 1.258 62.533 61.300 -0.042 0.000 1.355 75 I CB -0.374 37.606 38.000 -0.034 0.000 1.046 75 I HN 0.241 nan 8.210 nan 0.000 0.413 76 K N 0.740 121.118 120.400 -0.037 0.000 2.211 76 K HA 0.019 4.339 4.320 0.000 0.000 0.201 76 K C 1.773 178.357 176.600 -0.026 0.000 1.052 76 K CA 0.739 57.009 56.287 -0.028 0.000 0.973 76 K CB -0.360 32.122 32.500 -0.029 0.000 0.766 76 K HN 0.366 nan 8.250 nan 0.000 0.466 77 E N 0.920 121.100 120.200 -0.032 0.000 2.331 77 E HA -0.109 4.241 4.350 0.000 0.000 0.199 77 E C 0.321 176.911 176.600 -0.017 0.000 1.008 77 E CA 0.404 56.790 56.400 -0.024 0.000 0.843 77 E CB 0.139 29.823 29.700 -0.025 0.000 0.761 77 E HN -0.094 nan 8.360 nan 0.000 0.507 78 V N 2.508 122.411 119.914 -0.020 0.000 2.417 78 V HA 0.121 4.241 4.120 0.000 0.000 0.291 78 V C -0.797 175.289 176.094 -0.013 0.000 1.024 78 V CA -1.072 61.218 62.300 -0.016 0.000 0.861 78 V CB 1.313 33.124 31.823 -0.021 0.000 0.985 78 V HN 0.102 nan 8.190 nan 0.000 0.436 79 N N 5.901 124.595 118.700 -0.009 0.000 2.412 79 N HA 0.143 4.883 4.740 0.000 0.000 0.254 79 N C -0.476 175.031 175.510 -0.005 0.000 1.232 79 N CA 0.238 53.284 53.050 -0.006 0.000 0.880 79 N CB 0.825 39.310 38.487 -0.004 0.000 1.076 79 N HN 0.665 nan 8.380 nan 0.000 0.458 80 K N 0.000 120.398 120.400 -0.003 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 80 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543