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 2guz_1_F DATA FIRST_RESID 53 DATA SEQUENCE MTLDESCKIL NIEESKGDLN MDKINNRFNY LFEVNDKEKG GSFYLQSKVY DATA SEQUENCE RAAERLKWEL AQREK 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 53 M HA 0.000 nan 4.480 nan 0.000 0.227 53 M C 0.000 176.295 176.300 -0.008 0.000 1.140 53 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 53 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 54 T N -0.844 113.711 114.554 0.001 0.000 2.828 54 T HA 0.471 4.821 4.350 0.000 0.000 0.290 54 T C 1.056 175.766 174.700 0.017 0.000 1.019 54 T CA -0.858 61.248 62.100 0.010 0.000 1.031 54 T CB 0.909 69.784 68.868 0.011 0.000 1.001 54 T HN 0.703 nan 8.240 nan 0.000 0.531 55 L N 0.221 121.459 121.223 0.025 0.000 2.042 55 L HA -0.089 4.251 4.340 0.000 0.000 0.210 55 L C 2.644 179.528 176.870 0.023 0.000 1.076 55 L CA 1.999 56.856 54.840 0.029 0.000 0.749 55 L CB -0.683 41.396 42.059 0.032 0.000 0.893 55 L HN 0.847 nan 8.230 nan 0.000 0.432 56 D N -0.037 120.375 120.400 0.020 0.000 2.097 56 D HA -0.262 4.378 4.640 0.000 0.000 0.195 56 D C 2.132 178.443 176.300 0.018 0.000 0.989 56 D CA 1.363 55.374 54.000 0.018 0.000 0.827 56 D CB 0.137 40.947 40.800 0.016 0.000 0.966 56 D HN 0.259 nan 8.370 nan 0.000 0.456 57 E N -0.568 119.642 120.200 0.017 0.000 2.106 57 E HA -0.125 4.225 4.350 0.000 0.000 0.192 57 E C 1.930 178.541 176.600 0.018 0.000 0.984 57 E CA 0.936 57.346 56.400 0.016 0.000 0.806 57 E CB 0.059 29.766 29.700 0.013 0.000 0.750 57 E HN 0.160 nan 8.360 nan 0.000 0.458 58 S N 0.048 115.760 115.700 0.019 0.000 2.359 58 S HA -0.200 4.270 4.470 0.000 0.000 0.224 58 S C 2.109 176.727 174.600 0.030 0.000 1.035 58 S CA 1.215 59.429 58.200 0.024 0.000 1.018 58 S CB -0.417 62.796 63.200 0.022 0.000 0.876 58 S HN 0.465 nan 8.310 nan 0.000 0.448 59 C N 1.631 120.948 119.300 0.028 0.000 2.446 59 C HA -0.008 4.452 4.460 0.000 0.000 0.277 59 C C 2.604 177.612 174.990 0.031 0.000 1.275 59 C CA 0.482 59.517 59.018 0.029 0.000 1.727 59 C CB -0.982 26.772 27.740 0.025 0.000 2.010 59 C HN 0.584 nan 8.230 nan 0.000 0.486 60 K N 0.696 121.112 120.400 0.027 0.000 2.032 60 K HA -0.112 4.208 4.320 0.000 0.000 0.209 60 K C 1.754 178.372 176.600 0.030 0.000 1.048 60 K CA 1.386 57.688 56.287 0.026 0.000 0.927 60 K CB -0.268 32.246 32.500 0.022 0.000 0.712 60 K HN 0.498 nan 8.250 nan 0.000 0.441 61 I N 0.997 121.586 120.570 0.030 0.000 2.226 61 I HA -0.263 3.907 4.170 0.000 0.000 0.245 61 I C 1.813 177.956 176.117 0.044 0.000 1.100 61 I CA 1.270 62.589 61.300 0.032 0.000 1.374 61 I CB -0.087 37.931 38.000 0.030 0.000 1.057 61 I HN 0.135 nan 8.210 nan 0.000 0.413 62 L N -0.074 121.182 121.223 0.055 0.000 2.592 62 L HA 0.083 4.424 4.340 0.000 0.000 0.227 62 L C 0.599 177.508 176.870 0.065 0.000 1.127 62 L CA 0.105 54.988 54.840 0.072 0.000 0.884 62 L CB -0.661 41.449 42.059 0.086 0.000 1.065 62 L HN 0.402 nan 8.230 nan 0.000 0.457 63 N N 1.627 120.358 118.700 0.050 0.000 2.714 63 N HA -0.185 4.555 4.740 0.000 0.000 0.253 63 N C -0.427 175.108 175.510 0.041 0.000 1.024 63 N CA -0.169 52.907 53.050 0.044 0.000 0.726 63 N CB -0.239 38.278 38.487 0.049 0.000 0.908 63 N HN 0.150 nan 8.380 nan 0.000 0.542 64 I N 1.821 122.413 120.570 0.037 0.000 2.336 64 I HA 0.192 4.362 4.170 0.000 0.000 0.292 64 I C 0.272 176.403 176.117 0.024 0.000 0.991 64 I CA -0.024 61.294 61.300 0.031 0.000 1.227 64 I CB 1.558 39.578 38.000 0.033 0.000 1.366 64 I HN 0.146 nan 8.210 nan 0.000 0.466 65 E N 5.168 125.380 120.200 0.020 0.000 2.121 65 E HA 0.128 4.478 4.350 0.000 0.000 0.255 65 E C 0.671 177.279 176.600 0.013 0.000 0.906 65 E CA -0.201 56.209 56.400 0.016 0.000 0.745 65 E CB 1.567 31.275 29.700 0.014 0.000 1.155 65 E HN 0.579 nan 8.360 nan 0.000 0.424 66 E N 2.324 122.532 120.200 0.012 0.000 2.097 66 E HA -0.256 4.094 4.350 0.000 0.000 0.196 66 E C 1.757 178.361 176.600 0.007 0.000 1.000 66 E CA 1.980 58.386 56.400 0.009 0.000 0.804 66 E CB 0.136 29.841 29.700 0.009 0.000 0.740 66 E HN 0.432 nan 8.360 nan 0.000 0.454 67 S N -0.278 115.427 115.700 0.007 0.000 2.469 67 S HA -0.101 4.369 4.470 0.000 0.000 0.238 67 S C 1.451 176.054 174.600 0.005 0.000 0.998 67 S CA 0.917 59.120 58.200 0.005 0.000 0.957 67 S CB -0.089 63.114 63.200 0.006 0.000 0.764 67 S HN 0.211 nan 8.310 nan 0.000 0.514 68 K N 0.490 120.893 120.400 0.006 0.000 2.410 68 K HA 0.343 4.663 4.320 0.000 0.000 0.200 68 K C 1.199 177.801 176.600 0.004 0.000 1.023 68 K CA 0.313 56.603 56.287 0.005 0.000 1.149 68 K CB 0.049 32.553 32.500 0.007 0.000 0.859 68 K HN 0.474 nan 8.250 nan 0.000 0.514 69 G N 1.661 110.463 108.800 0.004 0.000 2.184 69 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 69 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 69 G C 0.429 175.331 174.900 0.004 0.000 0.975 69 G CA 0.605 45.707 45.100 0.002 0.000 0.642 69 G HN 0.325 nan 8.290 nan 0.000 0.536 70 D N -0.287 120.117 120.400 0.008 0.000 2.310 70 D HA 0.014 4.654 4.640 0.000 0.000 0.212 70 D C 1.704 178.012 176.300 0.013 0.000 0.965 70 D CA 0.344 54.351 54.000 0.012 0.000 0.879 70 D CB 0.032 40.842 40.800 0.017 0.000 0.921 70 D HN 0.495 nan 8.370 nan 0.000 0.510 71 L N 1.848 123.076 121.223 0.009 0.000 2.391 71 L HA 0.114 4.454 4.340 0.000 0.000 0.249 71 L C -0.340 176.531 176.870 0.001 0.000 1.308 71 L CA -0.200 54.645 54.840 0.007 0.000 1.209 71 L CB -0.662 41.400 42.059 0.006 0.000 1.401 71 L HN 0.023 nan 8.230 nan 0.000 0.416 72 N N 0.845 119.547 118.700 0.003 0.000 2.525 72 N HA 0.255 4.995 4.740 0.000 0.000 0.270 72 N C 0.238 175.748 175.510 0.000 0.000 1.321 72 N CA -0.900 52.148 53.050 -0.003 0.000 0.797 72 N CB 0.827 39.312 38.487 -0.003 0.000 1.529 72 N HN -0.024 nan 8.380 nan 0.000 0.491 73 M N 0.223 119.819 119.600 -0.007 0.000 2.132 73 M HA 0.059 4.539 4.480 0.000 0.000 0.263 73 M C 1.134 177.437 176.300 0.006 0.000 1.065 73 M CA 1.737 57.033 55.300 -0.007 0.000 1.122 73 M CB -0.890 31.699 32.600 -0.017 0.000 1.365 73 M HN 0.870 nan 8.290 nan 0.000 0.411 74 D N -0.571 119.834 120.400 0.008 0.000 2.149 74 D HA -0.162 4.478 4.640 0.000 0.000 0.201 74 D C 1.989 178.307 176.300 0.029 0.000 0.972 74 D CA 1.275 55.285 54.000 0.017 0.000 0.835 74 D CB -0.012 40.795 40.800 0.011 0.000 0.966 74 D HN 0.377 nan 8.370 nan 0.000 0.476 75 K N -0.065 120.350 120.400 0.026 0.000 2.002 75 K HA -0.095 4.225 4.320 0.000 0.000 0.209 75 K C 2.176 178.810 176.600 0.057 0.000 1.048 75 K CA 1.227 57.536 56.287 0.036 0.000 0.930 75 K CB -0.240 32.276 32.500 0.027 0.000 0.714 75 K HN 0.152 nan 8.250 nan 0.000 0.438 76 I N 1.578 122.178 120.570 0.051 0.000 2.151 76 I HA -0.369 3.801 4.170 0.000 0.000 0.243 76 I C 1.974 178.157 176.117 0.111 0.000 1.080 76 I CA 1.248 62.589 61.300 0.069 0.000 1.339 76 I CB -0.423 37.598 38.000 0.035 0.000 1.039 76 I HN 0.289 nan 8.210 nan 0.000 0.409 77 N N 0.855 119.606 118.700 0.086 0.000 2.104 77 N HA -0.165 4.575 4.740 0.000 0.000 0.190 77 N C 1.590 177.203 175.510 0.173 0.000 1.024 77 N CA 1.336 54.456 53.050 0.117 0.000 0.853 77 N CB -0.557 37.971 38.487 0.067 0.000 1.008 77 N HN 0.394 nan 8.380 nan 0.000 0.424 78 N N 0.821 119.594 118.700 0.122 0.000 2.171 78 N HA -0.025 4.715 4.740 0.000 0.000 0.184 78 N C 1.673 177.276 175.510 0.154 0.000 1.021 78 N CA 0.527 53.647 53.050 0.116 0.000 0.854 78 N CB -0.069 38.456 38.487 0.064 0.000 0.994 78 N HN 0.166 nan 8.380 nan 0.000 0.426 79 R N 0.767 121.359 120.500 0.154 0.000 2.083 79 R HA -0.084 4.256 4.340 0.000 0.000 0.237 79 R C 2.062 178.472 176.300 0.184 0.000 1.137 79 R CA 0.634 56.841 56.100 0.178 0.000 0.951 79 R CB -1.355 29.030 30.300 0.142 0.000 0.851 79 R HN 0.301 nan 8.270 nan 0.000 0.434 80 F N 2.054 122.064 119.950 0.100 0.000 2.069 80 F HA -0.209 4.319 4.527 0.001 0.000 0.298 80 F C 1.792 177.683 175.800 0.151 0.000 1.113 80 F CA 1.709 59.772 58.000 0.106 0.000 1.214 80 F CB -0.587 38.439 39.000 0.044 0.000 0.978 80 F HN 0.063 nan 8.300 nan 0.000 0.474 81 N N -1.535 117.165 118.700 -0.000 0.000 2.104 81 N HA -0.272 4.468 4.740 0.000 0.000 0.190 81 N C 1.826 177.323 175.510 -0.022 0.000 1.024 81 N CA 1.390 54.414 53.050 -0.043 0.000 0.853 81 N CB -0.465 38.105 38.487 0.138 0.000 1.008 81 N HN 0.401 nan 8.380 nan 0.000 0.424 82 Y N 1.650 121.913 120.300 -0.061 0.000 2.153 82 Y HA -0.014 4.536 4.550 -0.000 0.000 0.289 82 Y C 1.896 177.759 175.900 -0.063 0.000 1.127 82 Y CA 1.183 59.259 58.100 -0.039 0.000 1.131 82 Y CB -0.505 37.947 38.460 -0.012 0.000 0.995 82 Y HN -0.035 nan 8.280 nan 0.000 0.505 83 L N -1.179 119.886 121.223 -0.264 0.000 2.141 83 L HA -0.174 4.166 4.340 0.000 0.000 0.209 83 L C 2.308 178.993 176.870 -0.307 0.000 1.094 83 L CA 1.316 55.945 54.840 -0.351 0.000 0.763 83 L CB -0.688 41.288 42.059 -0.137 0.000 0.908 83 L HN 0.243 nan 8.230 nan 0.000 0.437 84 F N 0.851 120.524 119.950 -0.462 0.000 2.084 84 F HA -0.228 4.299 4.527 0.000 0.000 0.296 84 F C 2.640 178.274 175.800 -0.277 0.000 1.111 84 F CA 1.857 59.596 58.000 -0.436 0.000 1.224 84 F CB 0.017 38.535 39.000 -0.803 0.000 0.991 84 F HN 0.037 nan 8.300 nan 0.000 0.471 85 E N -0.305 119.879 120.200 -0.027 0.000 2.077 85 E HA -0.191 4.159 4.350 0.000 0.000 0.193 85 E C 2.278 178.801 176.600 -0.128 0.000 0.989 85 E CA 1.332 57.729 56.400 -0.005 0.000 0.800 85 E CB -0.251 29.467 29.700 0.030 0.000 0.746 85 E HN 0.266 nan 8.360 nan 0.000 0.452 86 V N 1.326 121.093 119.914 -0.245 0.000 2.453 86 V HA -0.265 3.855 4.120 0.000 0.000 0.252 86 V C 1.126 177.088 176.094 -0.220 0.000 1.068 86 V CA 2.077 64.213 62.300 -0.273 0.000 1.070 86 V CB -0.520 30.992 31.823 -0.517 0.000 0.664 86 V HN 0.302 nan 8.190 nan 0.000 0.461 87 N N -0.513 118.026 118.700 -0.269 0.000 2.276 87 N HA 0.071 4.811 4.740 0.000 0.000 0.212 87 N C 0.070 175.436 175.510 -0.239 0.000 1.127 87 N CA -0.143 52.754 53.050 -0.254 0.000 0.834 87 N CB 0.106 38.412 38.487 -0.301 0.000 1.014 87 N HN 0.538 nan 8.380 nan 0.000 0.491 88 D N 0.818 121.105 120.400 -0.188 0.000 2.455 88 D HA -0.057 4.583 4.640 0.000 0.000 0.241 88 D C 1.288 177.547 176.300 -0.067 0.000 1.138 88 D CA 0.140 54.070 54.000 -0.117 0.000 0.877 88 D CB 0.826 41.596 40.800 -0.050 0.000 1.187 88 D HN 0.216 nan 8.370 nan 0.000 0.451 89 K N 1.863 122.246 120.400 -0.027 0.000 2.280 89 K HA -0.137 4.183 4.320 0.000 0.000 0.202 89 K C 0.920 177.516 176.600 -0.007 0.000 1.047 89 K CA 0.908 57.193 56.287 -0.003 0.000 0.942 89 K CB 0.151 32.671 32.500 0.033 0.000 0.739 89 K HN 0.268 nan 8.250 nan 0.000 0.457 90 E N 0.412 120.608 120.200 -0.007 0.000 2.442 90 E HA 0.051 4.401 4.350 0.000 0.000 0.195 90 E C 0.634 177.228 176.600 -0.010 0.000 1.030 90 E CA 0.568 56.965 56.400 -0.005 0.000 0.869 90 E CB 0.341 30.041 29.700 0.001 0.000 0.857 90 E HN 0.233 nan 8.360 nan 0.000 0.505 91 K N -1.398 118.990 120.400 -0.020 0.000 4.501 91 K HA 0.393 4.713 4.320 0.000 0.000 0.199 91 K C 1.227 177.807 176.600 -0.032 0.000 1.152 91 K CA 0.559 56.832 56.287 -0.024 0.000 1.896 91 K CB -0.709 31.773 32.500 -0.029 0.000 2.663 91 K HN -0.073 nan 8.250 nan 0.000 0.544 92 G N 0.399 109.169 108.800 -0.050 0.000 4.433 92 G HA2 0.475 4.435 3.960 0.000 0.000 0.304 92 G HA3 0.475 4.435 3.960 0.000 0.000 0.304 92 G C 0.153 175.012 174.900 -0.067 0.000 1.254 92 G CA 0.334 45.403 45.100 -0.051 0.000 0.999 92 G HN 0.472 nan 8.290 nan 0.000 0.576 93 G N 0.047 108.806 108.800 -0.069 0.000 3.000 93 G HA2 0.710 4.670 3.960 0.000 0.000 0.170 93 G HA3 0.710 4.670 3.960 0.000 0.000 0.170 93 G C -0.750 174.125 174.900 -0.041 0.000 1.160 93 G CA 0.302 45.359 45.100 -0.072 0.000 0.945 93 G HN 1.099 nan 8.290 nan 0.000 0.593 94 S N -1.785 113.889 115.700 -0.043 0.000 2.565 94 S HA 0.443 4.913 4.470 0.000 0.000 0.269 94 S C 0.221 174.832 174.600 0.018 0.000 1.153 94 S CA -0.241 57.975 58.200 0.026 0.000 0.835 94 S CB 1.394 64.630 63.200 0.060 0.000 1.122 94 S HN 1.076 nan 8.310 nan 0.000 0.462 95 F N 1.262 121.191 119.950 -0.036 0.000 2.202 95 F HA -0.041 4.486 4.527 -0.000 0.000 0.301 95 F C 1.844 177.641 175.800 -0.004 0.000 1.082 95 F CA 1.689 59.663 58.000 -0.043 0.000 1.313 95 F CB -0.463 38.532 39.000 -0.008 0.000 1.024 95 F HN 0.838 nan 8.300 nan 0.000 0.495 96 Y N 0.373 120.584 120.300 -0.148 0.000 2.114 96 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 96 Y C 2.156 177.925 175.900 -0.217 0.000 1.143 96 Y CA 2.115 60.107 58.100 -0.179 0.000 1.135 96 Y CB -0.471 37.962 38.460 -0.044 0.000 0.980 96 Y HN 0.051 nan 8.280 nan 0.000 0.499 97 L N -0.050 121.162 121.223 -0.019 0.000 2.083 97 L HA -0.279 4.061 4.340 0.000 0.000 0.209 97 L C 2.529 179.253 176.870 -0.244 0.000 1.083 97 L CA 1.502 56.279 54.840 -0.105 0.000 0.752 97 L CB -0.648 41.372 42.059 -0.065 0.000 0.899 97 L HN 0.352 nan 8.230 nan 0.000 0.433 98 Q N -0.553 119.015 119.800 -0.386 0.000 2.050 98 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 98 Q C 2.459 178.292 176.000 -0.279 0.000 0.980 98 Q CA 1.870 57.321 55.803 -0.587 0.000 0.840 98 Q CB -0.161 28.026 28.738 -0.918 0.000 0.898 98 Q HN 0.443 nan 8.270 nan 0.000 0.424 99 S N 0.795 116.209 115.700 -0.476 0.000 2.365 99 S HA -0.143 4.327 4.470 0.000 0.000 0.225 99 S C 1.775 176.308 174.600 -0.112 0.000 1.039 99 S CA 1.144 59.143 58.200 -0.336 0.000 1.033 99 S CB -0.077 62.760 63.200 -0.604 0.000 0.887 99 S HN 0.249 nan 8.310 nan 0.000 0.447 100 K N 0.990 121.263 120.400 -0.212 0.000 2.097 100 K HA 0.049 4.369 4.320 0.000 0.000 0.205 100 K C 2.149 178.762 176.600 0.022 0.000 1.050 100 K CA 0.713 56.930 56.287 -0.116 0.000 0.938 100 K CB -1.004 31.403 32.500 -0.155 0.000 0.718 100 K HN 0.288 nan 8.250 nan 0.000 0.442 101 V N 0.929 120.878 119.914 0.058 0.000 2.287 101 V HA -0.271 3.849 4.120 0.000 0.000 0.248 101 V C 2.274 178.606 176.094 0.396 0.000 1.053 101 V CA 1.812 64.224 62.300 0.188 0.000 1.027 101 V CB -0.624 31.276 31.823 0.128 0.000 0.646 101 V HN 0.223 nan 8.190 nan 0.000 0.447 102 Y N 0.957 121.481 120.300 0.373 0.000 2.181 102 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 102 Y C 2.724 178.680 175.900 0.093 0.000 1.146 102 Y CA 1.624 59.939 58.100 0.358 0.000 1.164 102 Y CB -0.101 38.556 38.460 0.329 0.000 0.982 102 Y HN 0.025 nan 8.280 nan 0.000 0.515 103 R N 0.494 121.107 120.500 0.188 0.000 2.092 103 R HA -0.070 4.270 4.340 0.000 0.000 0.231 103 R C 2.495 178.777 176.300 -0.030 0.000 1.119 103 R CA 1.082 57.207 56.100 0.042 0.000 0.970 103 R CB -1.389 28.948 30.300 0.062 0.000 0.864 103 R HN 0.504 nan 8.270 nan 0.000 0.440 104 A N 1.339 124.170 122.820 0.017 0.000 1.883 104 A HA -0.142 4.178 4.320 0.000 0.000 0.217 104 A C 2.403 179.983 177.584 -0.007 0.000 1.186 104 A CA 2.121 54.169 52.037 0.018 0.000 0.624 104 A CB -0.660 18.370 19.000 0.051 0.000 0.822 104 A HN 0.350 nan 8.150 nan 0.000 0.444 105 A N -0.596 122.211 122.820 -0.023 0.000 1.873 105 A HA -0.178 4.142 4.320 0.000 0.000 0.215 105 A C 2.043 179.499 177.584 -0.213 0.000 1.186 105 A CA 1.801 53.773 52.037 -0.108 0.000 0.616 105 A CB -0.627 18.251 19.000 -0.203 0.000 0.823 105 A HN 0.675 nan 8.150 nan 0.000 0.442 106 E N -0.506 119.491 120.200 -0.338 0.000 2.070 106 E HA -0.313 4.037 4.350 0.000 0.000 0.197 106 E C 2.247 178.798 176.600 -0.082 0.000 1.004 106 E CA 1.726 57.951 56.400 -0.293 0.000 0.805 106 E CB -0.096 29.381 29.700 -0.371 0.000 0.744 106 E HN 0.455 nan 8.360 nan 0.000 0.451 107 R N 0.544 121.013 120.500 -0.052 0.000 2.073 107 R HA -0.076 4.264 4.340 0.000 0.000 0.234 107 R C 2.382 178.744 176.300 0.103 0.000 1.134 107 R CA 1.449 57.568 56.100 0.032 0.000 0.952 107 R CB -0.572 29.731 30.300 0.006 0.000 0.850 107 R HN 0.261 nan 8.270 nan 0.000 0.433 108 L N 0.157 121.404 121.223 0.041 0.000 2.093 108 L HA -0.101 4.239 4.340 0.000 0.000 0.208 108 L C 2.315 179.199 176.870 0.025 0.000 1.085 108 L CA 1.515 56.377 54.840 0.037 0.000 0.755 108 L CB -0.374 41.695 42.059 0.018 0.000 0.904 108 L HN 0.203 nan 8.230 nan 0.000 0.435 109 K N -0.609 119.794 120.400 0.005 0.000 2.057 109 K HA -0.218 4.102 4.320 0.000 0.000 0.206 109 K C 2.001 178.614 176.600 0.021 0.000 1.050 109 K CA 1.500 57.777 56.287 -0.017 0.000 0.935 109 K CB -0.296 32.163 32.500 -0.068 0.000 0.715 109 K HN 0.435 nan 8.250 nan 0.000 0.439 110 W N 2.470 123.719 121.300 -0.086 0.000 2.355 110 W HA -0.239 4.421 4.660 -0.000 0.000 0.309 110 W C 1.602 178.093 176.519 -0.047 0.000 1.206 110 W CA 1.755 59.062 57.345 -0.064 0.000 1.284 110 W CB -0.052 29.370 29.460 -0.063 0.000 1.145 110 W HN 0.094 nan 8.180 nan 0.000 0.502 111 E N 0.676 120.886 120.200 0.016 0.000 2.077 111 E HA -0.206 4.144 4.350 0.000 0.000 0.193 111 E C 2.165 178.678 176.600 -0.146 0.000 0.989 111 E CA 1.511 57.878 56.400 -0.054 0.000 0.800 111 E CB -0.687 29.052 29.700 0.065 0.000 0.746 111 E HN 0.094 nan 8.360 nan 0.000 0.452 112 L N 0.129 121.287 121.223 -0.109 0.000 2.093 112 L HA -0.010 4.330 4.340 0.000 0.000 0.208 112 L C 2.211 178.981 176.870 -0.167 0.000 1.085 112 L CA 1.872 56.647 54.840 -0.109 0.000 0.755 112 L CB -1.217 40.799 42.059 -0.071 0.000 0.904 112 L HN 0.214 nan 8.230 nan 0.000 0.435 113 A N -1.418 121.257 122.820 -0.241 0.000 1.930 113 A HA -0.174 4.146 4.320 0.000 0.000 0.217 113 A C 2.140 179.517 177.584 -0.345 0.000 1.175 113 A CA 1.065 52.935 52.037 -0.280 0.000 0.627 113 A CB -0.268 18.543 19.000 -0.315 0.000 0.815 113 A HN 0.426 nan 8.150 nan 0.000 0.443 114 Q N -0.059 119.457 119.800 -0.473 0.000 2.083 114 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 114 Q C 2.142 178.011 176.000 -0.218 0.000 0.969 114 Q CA 1.402 56.965 55.803 -0.401 0.000 0.838 114 Q CB -0.467 27.998 28.738 -0.454 0.000 0.900 114 Q HN 0.710 nan 8.270 nan 0.000 0.436 115 R N 0.799 121.194 120.500 -0.175 0.000 2.091 115 R HA -0.159 4.181 4.340 0.000 0.000 0.238 115 R C 2.225 178.467 176.300 -0.097 0.000 1.136 115 R CA 1.433 57.468 56.100 -0.108 0.000 0.959 115 R CB -0.230 30.021 30.300 -0.081 0.000 0.856 115 R HN 0.395 nan 8.270 nan 0.000 0.437 116 E N 1.196 121.331 120.200 -0.109 0.000 2.160 116 E HA -0.140 4.210 4.350 0.000 0.000 0.195 116 E C 0.081 176.628 176.600 -0.089 0.000 0.991 116 E CA 1.091 57.437 56.400 -0.090 0.000 0.810 116 E CB 0.226 29.871 29.700 -0.092 0.000 0.742 116 E HN 0.177 nan 8.360 nan 0.000 0.466 117 K N 0.000 120.333 120.400 -0.112 0.000 0.000 117 K HA 0.000 4.320 4.320 0.000 0.000 0.000 117 K CA 0.000 56.228 56.287 -0.098 0.000 0.000 117 K CB 0.000 32.423 32.500 -0.128 0.000 0.000 117 K HN 0.000 nan 8.250 nan 0.000 0.000