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 3izs_1_n DATA FIRST_RESID 1 DATA SEQUENCE MAREITDIKQ FLELTRRADV KTATVKINKK LNKAGKPFRQ TKFKVRGSSS DATA SEQUENCE LYTLVINDAG KAKKLIQSLP PTLKVNRL 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 0.000 1 M C 0.000 176.300 176.300 -0.001 0.000 0.000 1 M CA 0.000 55.300 55.300 0.000 0.000 0.000 1 M CB 0.000 nan 32.600 nan 0.000 0.000 2 A N 0.784 123.603 122.820 -0.002 0.000 2.351 2 A HA 0.716 5.036 4.320 0.000 0.000 0.257 2 A C 1.334 178.918 177.584 -0.000 0.000 1.087 2 A CA 0.951 52.986 52.037 -0.004 0.000 0.798 2 A CB -0.148 nan 19.000 nan 0.000 1.033 2 A HN 2.644 nan 8.150 nan 0.000 0.488 3 R N 0.336 120.835 120.500 -0.001 0.000 2.148 3 R HA 0.078 4.418 4.340 0.000 0.000 0.227 3 R C 2.028 178.332 176.300 0.007 0.000 1.103 3 R CA 2.239 58.341 56.100 0.003 0.000 0.983 3 R CB -1.887 nan 30.300 nan 0.000 0.874 3 R HN 1.184 nan 8.270 nan 0.000 0.451 4 E N 0.808 121.007 120.200 -0.001 0.000 2.267 4 E HA -0.039 4.311 4.350 0.000 0.000 0.197 4 E C 1.959 178.564 176.600 0.009 0.000 0.998 4 E CA 1.345 57.742 56.400 -0.004 0.000 0.830 4 E CB -0.601 nan 29.700 nan 0.000 0.751 4 E HN 0.658 nan 8.360 nan 0.000 0.491 5 I N 0.578 121.156 120.570 0.012 0.000 2.127 5 I HA -0.207 3.963 4.170 0.000 0.000 0.241 5 I C 2.802 178.947 176.117 0.047 0.000 1.075 5 I CA 2.196 63.511 61.300 0.024 0.000 1.334 5 I CB -0.550 37.462 38.000 0.019 0.000 1.040 5 I HN 0.345 nan 8.210 nan 0.000 0.405 6 T N -0.977 113.604 114.554 0.045 0.000 2.851 6 T HA -0.175 4.175 4.350 0.000 0.000 0.262 6 T C 1.890 176.639 174.700 0.082 0.000 1.043 6 T CA 1.343 63.477 62.100 0.057 0.000 1.140 6 T CB -0.283 68.610 68.868 0.041 0.000 0.872 6 T HN 0.358 nan 8.240 nan 0.000 0.446 7 D N 0.760 121.209 120.400 0.082 0.000 2.144 7 D HA -0.104 4.536 4.640 0.000 0.000 0.199 7 D C 2.157 178.580 176.300 0.206 0.000 0.984 7 D CA 1.512 55.579 54.000 0.112 0.000 0.834 7 D CB -0.048 40.797 40.800 0.074 0.000 0.955 7 D HN 0.611 nan 8.370 nan 0.000 0.465 8 I N 0.070 120.776 120.570 0.226 0.000 2.252 8 I HA -0.207 3.963 4.170 0.000 0.000 0.245 8 I C 2.330 178.693 176.117 0.409 0.000 1.102 8 I CA 1.344 62.896 61.300 0.419 0.000 1.385 8 I CB -0.571 37.587 38.000 0.264 0.000 1.064 8 I HN -0.110 nan 8.210 nan 0.000 0.414 9 K N 0.755 121.292 120.400 0.229 0.000 2.097 9 K HA -0.150 4.170 4.320 0.000 0.000 0.205 9 K C 2.059 178.706 176.600 0.079 0.000 1.050 9 K CA 1.516 57.887 56.287 0.140 0.000 0.938 9 K CB -0.730 31.829 32.500 0.097 0.000 0.718 9 K HN 0.512 nan 8.250 nan 0.000 0.442 10 Q N 0.024 119.885 119.800 0.102 0.000 2.124 10 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 10 Q C 2.009 178.050 176.000 0.067 0.000 0.977 10 Q CA 1.541 57.389 55.803 0.076 0.000 0.850 10 Q CB -0.244 28.547 28.738 0.088 0.000 0.901 10 Q HN 0.356 nan 8.270 nan 0.000 0.429 11 F N 1.096 121.079 119.950 0.055 0.000 2.146 11 F HA -0.139 4.388 4.527 0.000 0.000 0.298 11 F C 1.743 177.530 175.800 -0.020 0.000 1.096 11 F CA 1.114 59.143 58.000 0.048 0.000 1.275 11 F CB -0.304 38.776 39.000 0.133 0.000 1.008 11 F HN -0.038 nan 8.300 nan 0.000 0.480 12 L N -0.037 120.907 121.223 -0.466 0.000 2.017 12 L HA -0.210 4.130 4.340 0.000 0.000 0.208 12 L C 2.436 179.064 176.870 -0.403 0.000 1.073 12 L CA 1.842 56.351 54.840 -0.551 0.000 0.745 12 L CB -0.655 41.232 42.059 -0.287 0.000 0.894 12 L HN 0.182 nan 8.230 nan 0.000 0.432 13 E N -0.063 119.997 120.200 -0.233 0.000 2.047 13 E HA -0.253 4.097 4.350 0.000 0.000 0.191 13 E C 2.196 178.695 176.600 -0.168 0.000 0.987 13 E CA 1.050 57.355 56.400 -0.159 0.000 0.799 13 E CB -0.124 29.524 29.700 -0.086 0.000 0.752 13 E HN 0.360 nan 8.360 nan 0.000 0.449 14 L N 0.653 121.772 121.223 -0.172 0.000 2.056 14 L HA -0.154 4.186 4.340 0.000 0.000 0.207 14 L C 2.527 179.286 176.870 -0.185 0.000 1.078 14 L CA 1.352 56.110 54.840 -0.136 0.000 0.749 14 L CB -0.163 41.854 42.059 -0.070 0.000 0.901 14 L HN 0.109 nan 8.230 nan 0.000 0.433 15 T N -1.015 113.322 114.554 -0.362 0.000 2.951 15 T HA -0.056 4.294 4.350 0.000 0.000 0.268 15 T C 1.173 175.713 174.700 -0.266 0.000 1.073 15 T CA 0.414 62.287 62.100 -0.378 0.000 1.134 15 T CB -0.007 68.388 68.868 -0.788 0.000 0.884 15 T HN 0.103 nan 8.240 nan 0.000 0.479 16 R N -0.125 120.218 120.500 -0.262 0.000 2.611 16 R HA 0.592 4.932 4.340 0.000 0.000 0.243 16 R C 1.258 177.490 176.300 -0.113 0.000 1.260 16 R CA 0.031 56.025 56.100 -0.176 0.000 1.095 16 R CB 0.278 30.476 30.300 -0.170 0.000 1.259 16 R HN 0.011 nan 8.270 nan 0.000 0.575 17 R N -1.005 119.446 120.500 -0.082 0.000 3.069 17 R HA 0.532 4.872 4.340 0.000 0.000 0.141 17 R C -0.264 176.007 176.300 -0.048 0.000 1.845 17 R CA 0.568 56.635 56.100 -0.055 0.000 1.419 17 R CB -0.573 29.704 30.300 -0.039 0.000 1.346 17 R HN 0.593 nan 8.270 nan 0.000 0.467 18 A N 1.050 123.846 122.820 -0.040 0.000 2.240 18 A HA 0.322 4.642 4.320 0.000 0.000 0.292 18 A C -0.733 176.828 177.584 -0.039 0.000 1.121 18 A CA -0.512 51.505 52.037 -0.033 0.000 0.851 18 A CB -0.193 18.793 19.000 -0.025 0.000 1.167 18 A HN 0.379 nan 8.150 nan 0.000 0.503 19 D N -0.551 119.830 120.400 -0.031 0.000 2.563 19 D HA 0.280 4.920 4.640 0.000 0.000 0.229 19 D C -0.038 176.242 176.300 -0.033 0.000 1.159 19 D CA 0.963 54.945 54.000 -0.030 0.000 0.869 19 D CB 0.346 41.133 40.800 -0.021 0.000 1.203 19 D HN 0.331 nan 8.370 nan 0.000 0.478 20 V N -0.164 119.729 119.914 -0.035 0.000 3.130 20 V HA 0.582 4.702 4.120 0.000 0.000 0.310 20 V C -0.134 175.946 176.094 -0.023 0.000 1.158 20 V CA -1.064 61.214 62.300 -0.038 0.000 1.029 20 V CB 2.619 34.405 31.823 -0.061 0.000 1.057 20 V HN 0.368 nan 8.190 nan 0.000 0.436 21 K N -0.412 119.978 120.400 -0.016 0.000 2.263 21 K HA 0.602 4.922 4.320 0.000 0.000 0.249 21 K C -0.140 176.463 176.600 0.006 0.000 1.076 21 K CA -0.716 55.569 56.287 -0.003 0.000 0.884 21 K CB 1.499 34.000 32.500 0.001 0.000 1.394 21 K HN 0.856 nan 8.250 nan 0.000 0.476 22 T N -0.297 114.267 114.554 0.017 0.000 2.748 22 T HA 0.472 4.822 4.350 0.000 0.000 0.304 22 T C -0.415 174.313 174.700 0.047 0.000 1.041 22 T CA -0.125 61.992 62.100 0.030 0.000 1.033 22 T CB 0.274 69.159 68.868 0.029 0.000 0.995 22 T HN 0.548 nan 8.240 nan 0.000 0.536 23 A N 1.587 124.449 122.820 0.070 0.000 2.454 23 A HA 0.665 4.985 4.320 0.000 0.000 0.302 23 A C -0.121 177.512 177.584 0.082 0.000 1.079 23 A CA -0.706 51.391 52.037 0.099 0.000 0.731 23 A CB 1.928 21.036 19.000 0.179 0.000 1.299 23 A HN 0.833 nan 8.150 nan 0.000 0.413 24 T N 0.792 115.391 114.554 0.075 0.000 2.771 24 T HA 0.652 5.002 4.350 0.000 0.000 0.281 24 T C -0.504 174.230 174.700 0.057 0.000 0.982 24 T CA 0.233 62.365 62.100 0.054 0.000 0.978 24 T CB 0.015 68.907 68.868 0.040 0.000 0.930 24 T HN 1.927 nan 8.240 nan 0.000 0.447 25 V N 1.637 121.569 119.914 0.030 0.000 3.253 25 V HA 0.909 5.029 4.120 0.000 0.000 0.300 25 V C -1.512 174.560 176.094 -0.037 0.000 1.398 25 V CA -1.274 61.021 62.300 -0.009 0.000 1.067 25 V CB 1.944 33.752 31.823 -0.026 0.000 1.102 25 V HN 0.827 nan 8.190 nan 0.000 0.455 26 K N 0.572 120.927 120.400 -0.074 0.000 2.426 26 K HA 0.856 5.176 4.320 0.000 0.000 0.251 26 K C -1.776 174.749 176.600 -0.125 0.000 0.941 26 K CA -0.730 55.513 56.287 -0.074 0.000 0.808 26 K CB 1.948 34.417 32.500 -0.051 0.000 1.265 26 K HN 0.996 nan 8.250 nan 0.000 0.432 27 I N 3.162 123.669 120.570 -0.105 0.000 2.619 27 I HA 0.442 4.612 4.170 0.000 0.000 0.292 27 I C -0.695 175.364 176.117 -0.096 0.000 1.100 27 I CA -0.101 61.123 61.300 -0.126 0.000 1.043 27 I CB 2.081 40.031 38.000 -0.084 0.000 1.239 27 I HN 0.961 nan 8.210 nan 0.000 0.420 28 N N 3.886 122.520 118.700 -0.109 0.000 2.685 28 N HA 0.401 5.141 4.740 0.000 0.000 0.245 28 N C 0.111 175.577 175.510 -0.073 0.000 1.596 28 N CA -0.202 52.803 53.050 -0.075 0.000 1.442 28 N CB 0.726 39.175 38.487 -0.065 0.000 0.812 28 N HN 0.527 nan 8.380 nan 0.000 1.010 29 K N -1.447 118.904 120.400 -0.082 0.000 1.572 29 K HA 0.023 4.343 4.320 0.000 0.000 0.093 29 K C -0.865 175.686 176.600 -0.081 0.000 2.242 29 K CA 0.129 56.369 56.287 -0.078 0.000 0.969 29 K CB -0.227 32.239 32.500 -0.056 0.000 2.555 29 K HN 0.158 nan 8.250 nan 0.000 0.425 30 K N 0.472 120.838 120.400 -0.056 0.000 2.149 30 K HA 0.590 4.910 4.320 0.000 0.000 0.241 30 K C -1.488 175.090 176.600 -0.037 0.000 1.083 30 K CA -0.808 55.444 56.287 -0.059 0.000 0.885 30 K CB 1.560 34.025 32.500 -0.059 0.000 1.374 30 K HN 0.029 nan 8.250 nan 0.000 0.511 31 L N 0.929 122.087 121.223 -0.109 0.000 2.349 31 L HA 0.436 4.776 4.340 0.000 0.000 0.278 31 L C -1.069 175.706 176.870 -0.157 0.000 0.996 31 L CA -0.447 54.255 54.840 -0.230 0.000 0.825 31 L CB 1.486 43.173 42.059 -0.620 0.000 1.243 31 L HN 0.561 nan 8.230 nan 0.000 0.412 32 N N 4.080 122.783 118.700 0.006 0.000 2.444 32 N HA 0.108 4.848 4.740 0.000 0.000 0.271 32 N C -0.682 174.823 175.510 -0.009 0.000 1.069 32 N CA -0.487 52.574 53.050 0.019 0.000 0.965 32 N CB 0.880 39.421 38.487 0.091 0.000 1.092 32 N HN 0.596 nan 8.380 nan 0.000 0.476 33 K N 3.433 123.804 120.400 -0.050 0.000 2.363 33 K HA 0.235 4.555 4.320 0.000 0.000 0.289 33 K C -0.246 176.368 176.600 0.024 0.000 1.063 33 K CA 0.304 56.575 56.287 -0.026 0.000 0.967 33 K CB 0.436 32.910 32.500 -0.044 0.000 0.987 33 K HN 0.717 nan 8.250 nan 0.000 0.473 34 A N 3.422 126.280 122.820 0.064 0.000 3.522 34 A HA 0.339 4.659 4.320 0.000 0.000 0.113 34 A C 0.179 177.817 177.584 0.091 0.000 1.309 34 A CA 0.016 52.092 52.037 0.066 0.000 1.277 34 A CB -0.507 18.522 19.000 0.048 0.000 0.984 34 A HN 0.986 nan 8.150 nan 0.000 0.456 35 G N -0.247 108.638 108.800 0.141 0.000 2.299 35 G HA2 0.544 4.504 3.960 0.000 0.000 0.219 35 G HA3 0.544 4.504 3.960 0.000 0.000 0.219 35 G C -0.644 174.359 174.900 0.172 0.000 2.786 35 G CA 0.817 45.977 45.100 0.099 0.000 1.025 35 G HN 0.922 nan 8.290 nan 0.000 0.582 36 K N -0.543 119.898 120.400 0.068 0.000 6.492 36 K HA 0.057 4.377 4.320 0.000 0.000 0.698 36 K C -2.550 173.843 176.600 -0.344 0.000 1.107 36 K CA -0.543 55.693 56.287 -0.085 0.000 1.068 36 K CB -0.410 32.068 32.500 -0.037 0.000 1.867 36 K HN 0.352 nan 8.250 nan 0.000 0.971 37 P HA 0.144 nan 4.420 nan 0.000 0.269 37 P C -0.918 176.263 177.300 -0.198 0.000 1.209 37 P CA 0.670 63.523 63.100 -0.413 0.000 0.776 37 P CB 0.057 31.634 31.700 -0.205 0.000 0.876 38 F N 1.817 121.746 119.950 -0.036 0.000 2.427 38 F HA 0.375 4.902 4.527 -0.000 0.000 0.346 38 F C 1.661 177.428 175.800 -0.055 0.000 1.120 38 F CA -1.073 56.900 58.000 -0.045 0.000 1.033 38 F CB 1.750 40.718 39.000 -0.053 0.000 1.126 38 F HN 0.132 nan 8.300 nan 0.000 0.462 39 R N 1.447 122.020 120.500 0.122 0.000 2.465 39 R HA 0.408 4.748 4.340 0.000 0.000 0.198 39 R C -0.550 175.742 176.300 -0.013 0.000 1.188 39 R CA -0.782 55.337 56.100 0.032 0.000 1.080 39 R CB 0.119 30.426 30.300 0.012 0.000 1.862 39 R HN 0.632 nan 8.270 nan 0.000 0.517 40 Q N -0.374 119.402 119.800 -0.040 0.000 2.572 40 Q HA 0.495 4.835 4.340 0.000 0.000 0.284 40 Q C -1.405 174.506 176.000 -0.148 0.000 1.091 40 Q CA -0.803 54.954 55.803 -0.077 0.000 0.840 40 Q CB 2.015 30.714 28.738 -0.064 0.000 1.433 40 Q HN 0.400 nan 8.270 nan 0.000 0.471 41 T N 0.885 115.290 114.554 -0.247 0.000 2.937 41 T HA 0.371 4.721 4.350 0.000 0.000 0.297 41 T C -1.341 173.091 174.700 -0.447 0.000 0.991 41 T CA -1.039 60.766 62.100 -0.492 0.000 0.990 41 T CB 0.844 69.114 68.868 -0.998 0.000 0.991 41 T HN 0.670 nan 8.240 nan 0.000 0.440 42 K N 2.625 122.857 120.400 -0.281 0.000 2.220 42 K HA 0.340 4.660 4.320 0.000 0.000 0.283 42 K C -1.109 175.433 176.600 -0.097 0.000 1.098 42 K CA -0.431 55.778 56.287 -0.130 0.000 0.928 42 K CB -0.161 32.305 32.500 -0.056 0.000 1.214 42 K HN 0.254 nan 8.250 nan 0.000 0.442 43 F N 3.274 123.244 119.950 0.033 0.000 2.406 43 F HA 0.210 4.737 4.527 -0.000 0.000 0.358 43 F C 0.196 176.021 175.800 0.042 0.000 1.161 43 F CA -0.708 57.317 58.000 0.042 0.000 1.185 43 F CB 1.020 40.051 39.000 0.052 0.000 1.421 43 F HN 0.352 nan 8.300 nan 0.000 0.576 44 K N 3.429 123.965 120.400 0.228 0.000 2.229 44 K HA 0.365 4.685 4.320 0.000 0.000 0.247 44 K C -0.567 176.122 176.600 0.147 0.000 1.117 44 K CA -0.319 56.065 56.287 0.161 0.000 1.036 44 K CB 0.986 33.551 32.500 0.107 0.000 1.654 44 K HN 0.224 nan 8.250 nan 0.000 0.405 45 V N 3.485 123.484 119.914 0.141 0.000 2.607 45 V HA 0.288 4.408 4.120 0.000 0.000 0.289 45 V C 0.383 176.513 176.094 0.059 0.000 1.053 45 V CA -0.639 61.704 62.300 0.073 0.000 0.996 45 V CB 0.989 32.806 31.823 -0.010 0.000 0.995 45 V HN 0.673 nan 8.190 nan 0.000 0.476 46 R N 3.072 123.594 120.500 0.036 0.000 2.599 46 R HA 0.909 5.249 4.340 0.000 0.000 0.295 46 R C -0.159 176.146 176.300 0.009 0.000 0.963 46 R CA -0.615 55.501 56.100 0.027 0.000 0.883 46 R CB 2.192 32.508 30.300 0.027 0.000 1.171 46 R HN 0.865 nan 8.270 nan 0.000 0.450 47 G N 0.225 109.028 108.800 0.004 0.000 2.428 47 G HA2 0.180 4.140 3.960 0.000 0.000 0.304 47 G HA3 0.180 4.140 3.960 0.000 0.000 0.304 47 G C 0.102 174.999 174.900 -0.006 0.000 1.303 47 G CA -0.232 44.864 45.100 -0.007 0.000 0.825 47 G HN 0.522 nan 8.290 nan 0.000 0.484 48 S N -0.581 115.112 115.700 -0.011 0.000 2.349 48 S HA 0.118 4.588 4.470 0.000 0.000 0.216 48 S C 1.047 175.641 174.600 -0.010 0.000 1.033 48 S CA 1.693 59.886 58.200 -0.010 0.000 1.021 48 S CB -0.276 62.916 63.200 -0.013 0.000 0.968 48 S HN 0.935 nan 8.310 nan 0.000 0.426 49 S N 0.376 116.070 115.700 -0.009 0.000 2.733 49 S HA 0.706 5.176 4.470 0.000 0.000 0.307 49 S C -0.437 174.169 174.600 0.009 0.000 1.127 49 S CA -0.560 57.639 58.200 -0.003 0.000 1.097 49 S CB 1.367 64.564 63.200 -0.004 0.000 1.003 49 S HN 0.496 nan 8.310 nan 0.000 0.477 50 S N 2.647 118.366 115.700 0.031 0.000 3.750 50 S HA 0.069 4.539 4.470 0.000 0.000 0.117 50 S C 0.446 175.102 174.600 0.093 0.000 0.847 50 S CA -0.264 57.962 58.200 0.044 0.000 0.850 50 S CB -0.757 62.430 63.200 -0.022 0.000 1.149 50 S HN 0.443 nan 8.310 nan 0.000 0.694 51 L N 1.530 122.854 121.223 0.168 0.000 2.156 51 L HA 0.189 4.529 4.340 0.000 0.000 0.208 51 L C 1.215 178.265 176.870 0.299 0.000 1.095 51 L CA 1.618 56.568 54.840 0.184 0.000 0.770 51 L CB -0.489 41.615 42.059 0.075 0.000 0.914 51 L HN 0.774 nan 8.230 nan 0.000 0.439 52 Y N -3.973 116.348 120.300 0.036 0.000 3.217 52 Y HA 0.479 5.029 4.550 0.000 0.000 0.253 52 Y C 0.308 176.269 175.900 0.102 0.000 2.287 52 Y CA -2.218 55.920 58.100 0.063 0.000 0.933 52 Y CB -0.833 37.653 38.460 0.043 0.000 1.794 52 Y HN -0.285 nan 8.280 nan 0.000 0.475 53 T N 3.409 117.735 114.554 -0.381 0.000 1.249 53 T HA -0.128 4.222 4.350 0.000 0.000 0.686 53 T C 1.110 175.807 174.700 -0.005 0.000 0.997 53 T CA 1.277 63.253 62.100 -0.206 0.000 3.518 53 T CB -0.372 68.305 68.868 -0.320 0.000 1.967 53 T HN 0.591 nan 8.240 nan 0.000 0.389 54 L N 3.431 124.671 121.223 0.030 0.000 2.062 54 L HA -0.040 4.300 4.340 0.000 0.000 0.202 54 L C 2.735 179.605 176.870 0.001 0.000 1.079 54 L CA 0.933 55.793 54.840 0.034 0.000 0.755 54 L CB -0.803 41.276 42.059 0.033 0.000 0.913 54 L HN 0.542 nan 8.230 nan 0.000 0.445 55 V N 0.263 120.174 119.914 -0.005 0.000 2.229 55 V HA -0.288 3.832 4.120 0.000 0.000 0.243 55 V C 2.295 178.380 176.094 -0.015 0.000 1.042 55 V CA 1.873 64.164 62.300 -0.015 0.000 1.000 55 V CB -0.094 31.721 31.823 -0.012 0.000 0.637 55 V HN 0.280 nan 8.190 nan 0.000 0.446 56 I N 0.790 121.351 120.570 -0.016 0.000 2.193 56 I HA -0.251 3.919 4.170 0.000 0.000 0.240 56 I C 2.144 178.258 176.117 -0.004 0.000 1.084 56 I CA 1.673 62.959 61.300 -0.023 0.000 1.365 56 I CB -0.267 37.708 38.000 -0.041 0.000 1.064 56 I HN 0.786 nan 8.210 nan 0.000 0.410 57 N N 0.580 119.292 118.700 0.020 0.000 2.908 57 N HA -0.318 4.422 4.740 0.000 0.000 0.227 57 N C 0.121 175.708 175.510 0.128 0.000 0.834 57 N CA 1.665 54.781 53.050 0.111 0.000 1.118 57 N CB -2.395 36.223 38.487 0.218 0.000 1.008 57 N HN 0.664 nan 8.380 nan 0.000 0.623 58 D N 0.525 120.932 120.400 0.013 0.000 2.312 58 D HA 0.266 4.906 4.640 0.000 0.000 0.244 58 D C 1.529 177.723 176.300 -0.177 0.000 1.328 58 D CA 0.482 54.405 54.000 -0.129 0.000 0.965 58 D CB 0.374 41.142 40.800 -0.054 0.000 1.140 58 D HN 0.315 nan 8.370 nan 0.000 0.523 59 A N -0.055 122.560 122.820 -0.342 0.000 1.908 59 A HA -0.064 4.256 4.320 0.000 0.000 0.218 59 A C 2.212 179.849 177.584 0.089 0.000 1.181 59 A CA 2.337 54.319 52.037 -0.092 0.000 0.627 59 A CB -1.414 17.544 19.000 -0.071 0.000 0.818 59 A HN 0.736 nan 8.150 nan 0.000 0.445 60 G N -0.400 108.440 108.800 0.066 0.000 2.402 60 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 60 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 60 G C 1.588 176.520 174.900 0.052 0.000 1.162 60 G CA 0.937 46.080 45.100 0.071 0.000 0.777 60 G HN 0.428 nan 8.290 nan 0.000 0.539 61 K N 1.026 121.447 120.400 0.036 0.000 2.097 61 K HA 0.078 4.398 4.320 0.000 0.000 0.205 61 K C 2.812 179.431 176.600 0.032 0.000 1.050 61 K CA 1.065 57.362 56.287 0.016 0.000 0.938 61 K CB -0.593 31.902 32.500 -0.008 0.000 0.718 61 K HN 0.273 nan 8.250 nan 0.000 0.442 62 A N 2.028 124.908 122.820 0.100 0.000 1.933 62 A HA -0.171 4.149 4.320 0.000 0.000 0.218 62 A C 2.036 179.665 177.584 0.076 0.000 1.175 62 A CA 1.491 53.592 52.037 0.107 0.000 0.628 62 A CB -0.290 18.868 19.000 0.263 0.000 0.814 62 A HN 0.282 nan 8.150 nan 0.000 0.444 63 K N -0.182 120.272 120.400 0.090 0.000 2.148 63 K HA -0.093 4.227 4.320 0.000 0.000 0.204 63 K C 1.815 178.440 176.600 0.040 0.000 1.050 63 K CA 1.135 57.459 56.287 0.061 0.000 0.942 63 K CB -0.052 32.487 32.500 0.065 0.000 0.724 63 K HN 0.245 nan 8.250 nan 0.000 0.446 64 K N 1.049 121.469 120.400 0.033 0.000 2.097 64 K HA -0.072 4.248 4.320 0.000 0.000 0.206 64 K C 2.040 178.659 176.600 0.032 0.000 1.049 64 K CA 1.068 57.368 56.287 0.022 0.000 0.933 64 K CB -0.279 32.224 32.500 0.006 0.000 0.717 64 K HN 0.218 nan 8.250 nan 0.000 0.442 65 L N 0.524 121.765 121.223 0.031 0.000 2.275 65 L HA -0.076 4.264 4.340 0.000 0.000 0.215 65 L C 2.291 179.196 176.870 0.060 0.000 1.119 65 L CA 0.711 55.585 54.840 0.057 0.000 0.790 65 L CB -0.412 41.667 42.059 0.033 0.000 0.919 65 L HN 0.069 nan 8.230 nan 0.000 0.443 66 I N 0.031 120.625 120.570 0.040 0.000 2.546 66 I HA -0.261 3.909 4.170 0.000 0.000 0.255 66 I C 2.779 178.913 176.117 0.029 0.000 1.163 66 I CA 0.814 62.132 61.300 0.031 0.000 1.457 66 I CB -0.194 37.820 38.000 0.023 0.000 1.092 66 I HN 0.411 nan 8.210 nan 0.000 0.434 67 Q N 0.542 120.361 119.800 0.031 0.000 2.061 67 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 67 Q C 0.795 176.810 176.000 0.025 0.000 0.984 67 Q CA 1.302 57.120 55.803 0.026 0.000 0.846 67 Q CB -0.276 28.477 28.738 0.024 0.000 0.902 67 Q HN 0.298 nan 8.270 nan 0.000 0.421 68 S N 1.053 116.773 115.700 0.033 0.000 2.452 68 S HA 0.178 4.648 4.470 0.000 0.000 0.284 68 S C 0.625 175.243 174.600 0.030 0.000 1.171 68 S CA -0.636 57.581 58.200 0.028 0.000 1.064 68 S CB 1.513 64.732 63.200 0.032 0.000 0.967 68 S HN 0.431 nan 8.310 nan 0.000 0.484 69 L N 5.946 127.180 121.223 0.019 0.000 1.994 69 L HA 0.175 4.515 4.340 0.000 0.000 0.208 69 L C -1.707 175.173 176.870 0.016 0.000 1.071 69 L CA 1.588 56.438 54.840 0.015 0.000 0.745 69 L CB -0.819 41.245 42.059 0.008 0.000 0.892 69 L HN 0.405 nan 8.230 nan 0.000 0.431 70 P HA 0.381 nan 4.420 nan 0.000 0.292 70 P C -2.600 174.711 177.300 0.019 0.000 1.283 70 P CA -1.806 61.301 63.100 0.010 0.000 0.835 70 P CB 0.595 32.294 31.700 -0.000 0.000 1.017 71 P HA 0.244 nan 4.420 nan 0.000 0.273 71 P C -0.476 176.799 177.300 -0.041 0.000 1.258 71 P CA 0.619 63.742 63.100 0.038 0.000 0.802 71 P CB 0.225 31.982 31.700 0.095 0.000 1.040 72 T N -0.731 113.736 114.554 -0.144 0.000 2.829 72 T HA 0.164 4.514 4.350 0.000 0.000 0.417 72 T C -1.960 172.420 174.700 -0.533 0.000 1.499 72 T CA -0.629 61.366 62.100 -0.175 0.000 1.084 72 T CB -0.488 68.360 68.868 -0.033 0.000 1.745 72 T HN 0.296 nan 8.240 nan 0.000 0.456 73 L N 3.077 123.910 121.223 -0.650 0.000 2.643 73 L HA 0.611 4.951 4.340 0.000 0.000 0.257 73 L C -0.310 176.255 176.870 -0.509 0.000 0.922 73 L CA -0.561 53.621 54.840 -1.096 0.000 0.909 73 L CB 2.165 43.880 42.059 -0.572 0.000 1.424 73 L HN 0.888 nan 8.230 nan 0.000 0.422 74 K N 1.051 121.275 120.400 -0.294 0.000 1.720 74 K HA 0.821 5.141 4.320 0.000 0.000 0.280 74 K C -1.625 175.056 176.600 0.134 0.000 0.884 74 K CA -0.739 55.585 56.287 0.062 0.000 0.689 74 K CB 2.185 34.816 32.500 0.219 0.000 2.795 74 K HN 0.219 nan 8.250 nan 0.000 0.998 75 V N 0.927 120.954 119.914 0.188 0.000 2.915 75 V HA 0.371 4.491 4.120 0.000 0.000 0.273 75 V C -2.308 173.857 176.094 0.117 0.000 1.538 75 V CA -0.375 62.009 62.300 0.140 0.000 0.946 75 V CB 1.662 33.528 31.823 0.071 0.000 1.183 75 V HN 0.875 nan 8.190 nan 0.000 0.446 76 N N 3.883 122.647 118.700 0.107 0.000 3.106 76 N HA 0.819 5.559 4.740 0.000 0.000 0.253 76 N C -1.722 173.823 175.510 0.059 0.000 1.506 76 N CA -1.034 52.059 53.050 0.073 0.000 0.876 76 N CB 2.122 40.647 38.487 0.063 0.000 1.452 76 N HN 0.694 nan 8.380 nan 0.000 0.542 77 R N 0.458 120.981 120.500 0.038 0.000 2.668 77 R HA 0.439 4.779 4.340 0.000 0.000 0.272 77 R C -1.055 175.253 176.300 0.012 0.000 1.019 77 R CA -0.812 55.303 56.100 0.024 0.000 0.894 77 R CB 1.948 32.259 30.300 0.018 0.000 1.228 77 R HN 0.436 nan 8.270 nan 0.000 0.460 78 L N 0.000 121.223 121.223 -0.000 0.000 2.949 78 L HA 0.000 4.340 4.340 0.000 0.000 0.249 78 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 78 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502