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_L 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 0.000 176.289 176.300 -0.018 0.000 1.140 53 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 53 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 54 T N -0.951 113.600 114.554 -0.005 0.000 2.860 54 T HA 0.438 4.788 4.350 -0.000 0.000 0.299 54 T C 0.910 175.618 174.700 0.013 0.000 1.045 54 T CA -0.716 61.387 62.100 0.006 0.000 1.071 54 T CB 1.107 69.980 68.868 0.009 0.000 0.985 54 T HN 0.690 nan 8.240 nan 0.000 0.537 55 L N 0.388 121.625 121.223 0.023 0.000 2.042 55 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 55 L C 2.639 179.523 176.870 0.023 0.000 1.076 55 L CA 2.034 56.892 54.840 0.029 0.000 0.749 55 L CB -0.535 41.544 42.059 0.034 0.000 0.893 55 L HN 0.907 nan 8.230 nan 0.000 0.432 56 D N -0.591 119.821 120.400 0.020 0.000 2.104 56 D HA -0.278 4.362 4.640 -0.000 0.000 0.194 56 D C 2.118 178.429 176.300 0.018 0.000 0.994 56 D CA 1.425 55.436 54.000 0.018 0.000 0.830 56 D CB 0.109 40.918 40.800 0.016 0.000 0.959 56 D HN 0.274 nan 8.370 nan 0.000 0.452 57 E N -0.543 119.666 120.200 0.016 0.000 2.072 57 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 57 E C 1.982 178.593 176.600 0.019 0.000 0.985 57 E CA 1.015 57.425 56.400 0.016 0.000 0.801 57 E CB 0.056 29.763 29.700 0.012 0.000 0.750 57 E HN 0.160 nan 8.360 nan 0.000 0.452 58 S N -0.085 115.626 115.700 0.018 0.000 2.370 58 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 58 S C 2.095 176.714 174.600 0.031 0.000 1.033 58 S CA 1.175 59.389 58.200 0.022 0.000 1.011 58 S CB -0.373 62.839 63.200 0.019 0.000 0.852 58 S HN 0.460 nan 8.310 nan 0.000 0.457 59 C N 1.505 120.822 119.300 0.029 0.000 2.446 59 C HA 0.003 4.463 4.460 -0.000 0.000 0.277 59 C C 2.592 177.601 174.990 0.032 0.000 1.275 59 C CA 0.487 59.523 59.018 0.031 0.000 1.727 59 C CB -0.963 26.792 27.740 0.025 0.000 2.010 59 C HN 0.585 nan 8.230 nan 0.000 0.486 60 K N 0.796 121.213 120.400 0.028 0.000 2.032 60 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 60 K C 1.698 178.318 176.600 0.034 0.000 1.048 60 K CA 1.491 57.796 56.287 0.029 0.000 0.927 60 K CB -0.309 32.206 32.500 0.025 0.000 0.712 60 K HN 0.472 nan 8.250 nan 0.000 0.441 61 I N 1.025 121.616 120.570 0.035 0.000 2.194 61 I HA -0.292 3.878 4.170 -0.000 0.000 0.246 61 I C 1.893 178.042 176.117 0.054 0.000 1.093 61 I CA 1.364 62.688 61.300 0.040 0.000 1.355 61 I CB -0.141 37.881 38.000 0.037 0.000 1.046 61 I HN 0.147 nan 8.210 nan 0.000 0.413 62 L N -0.369 120.891 121.223 0.062 0.000 2.592 62 L HA 0.083 4.423 4.340 -0.000 0.000 0.227 62 L C 0.636 177.547 176.870 0.069 0.000 1.127 62 L CA 0.126 55.013 54.840 0.079 0.000 0.884 62 L CB -0.518 41.594 42.059 0.088 0.000 1.065 62 L HN 0.420 nan 8.230 nan 0.000 0.457 63 N N 1.535 120.268 118.700 0.054 0.000 2.746 63 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 63 N C -0.528 175.005 175.510 0.038 0.000 1.055 63 N CA -0.212 52.865 53.050 0.044 0.000 0.699 63 N CB -0.239 38.277 38.487 0.049 0.000 0.919 63 N HN 0.086 nan 8.380 nan 0.000 0.548 64 I N 1.993 122.584 120.570 0.036 0.000 2.312 64 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 64 I C 0.381 176.511 176.117 0.023 0.000 1.008 64 I CA -0.024 61.294 61.300 0.030 0.000 1.226 64 I CB 1.408 39.427 38.000 0.032 0.000 1.371 64 I HN 0.139 nan 8.210 nan 0.000 0.468 65 E N 5.549 125.761 120.200 0.019 0.000 2.055 65 E HA 0.120 4.469 4.350 -0.000 0.000 0.274 65 E C 0.690 177.297 176.600 0.012 0.000 0.949 65 E CA -0.191 56.218 56.400 0.015 0.000 0.775 65 E CB 1.850 31.558 29.700 0.012 0.000 1.097 65 E HN 0.558 nan 8.360 nan 0.000 0.404 66 E N 2.445 122.652 120.200 0.012 0.000 2.077 66 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 66 E C 1.718 178.321 176.600 0.006 0.000 0.989 66 E CA 1.726 58.131 56.400 0.009 0.000 0.800 66 E CB 0.212 29.918 29.700 0.009 0.000 0.746 66 E HN 0.449 nan 8.360 nan 0.000 0.452 67 S N 0.407 116.111 115.700 0.007 0.000 2.419 67 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 67 S C 1.556 176.158 174.600 0.004 0.000 1.019 67 S CA 1.002 59.205 58.200 0.005 0.000 0.982 67 S CB -0.209 62.994 63.200 0.005 0.000 0.789 67 S HN 0.198 nan 8.310 nan 0.000 0.490 68 K N 0.969 121.372 120.400 0.005 0.000 2.476 68 K HA 0.258 4.578 4.320 -0.000 0.000 0.196 68 K C 1.105 177.707 176.600 0.003 0.000 1.025 68 K CA 0.358 56.647 56.287 0.004 0.000 1.138 68 K CB -0.220 32.283 32.500 0.005 0.000 0.860 68 K HN 0.564 nan 8.250 nan 0.000 0.515 69 G N 2.253 111.055 108.800 0.003 0.000 2.160 69 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 69 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 69 G C 0.251 175.153 174.900 0.003 0.000 1.008 69 G CA 0.433 45.534 45.100 0.002 0.000 0.724 69 G HN 0.303 nan 8.290 nan 0.000 0.514 70 D N -0.460 119.944 120.400 0.006 0.000 2.317 70 D HA 0.043 4.683 4.640 -0.000 0.000 0.211 70 D C 1.834 178.141 176.300 0.011 0.000 0.966 70 D CA 0.122 54.128 54.000 0.010 0.000 0.876 70 D CB 0.094 40.902 40.800 0.014 0.000 0.927 70 D HN 0.499 nan 8.370 nan 0.000 0.519 71 L N 2.097 123.325 121.223 0.008 0.000 2.416 71 L HA 0.088 4.427 4.340 -0.000 0.000 0.243 71 L C -0.481 176.390 176.870 0.002 0.000 1.373 71 L CA -0.171 54.674 54.840 0.008 0.000 1.227 71 L CB -0.805 41.258 42.059 0.007 0.000 1.428 71 L HN -0.005 nan 8.230 nan 0.000 0.425 72 N N 0.583 119.285 118.700 0.004 0.000 2.284 72 N HA 0.234 4.974 4.740 -0.000 0.000 0.289 72 N C 0.331 175.841 175.510 0.000 0.000 1.179 72 N CA -0.898 52.151 53.050 -0.002 0.000 0.774 72 N CB 1.012 39.498 38.487 -0.002 0.000 1.548 72 N HN -0.015 nan 8.380 nan 0.000 0.473 73 M N 0.704 120.299 119.600 -0.007 0.000 2.108 73 M HA -0.062 4.418 4.480 -0.000 0.000 0.261 73 M C 1.210 177.512 176.300 0.003 0.000 1.066 73 M CA 1.834 57.129 55.300 -0.009 0.000 1.107 73 M CB -0.869 31.720 32.600 -0.018 0.000 1.356 73 M HN 0.902 nan 8.290 nan 0.000 0.406 74 D N -0.676 119.728 120.400 0.005 0.000 2.117 74 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 74 D C 2.008 178.324 176.300 0.025 0.000 0.987 74 D CA 1.506 55.514 54.000 0.014 0.000 0.829 74 D CB -0.050 40.756 40.800 0.009 0.000 0.961 74 D HN 0.418 nan 8.370 nan 0.000 0.460 75 K N -0.285 120.128 120.400 0.023 0.000 2.057 75 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 75 K C 2.180 178.811 176.600 0.052 0.000 1.050 75 K CA 0.920 57.225 56.287 0.031 0.000 0.935 75 K CB -0.130 32.384 32.500 0.023 0.000 0.715 75 K HN 0.175 nan 8.250 nan 0.000 0.439 76 I N 1.258 121.855 120.570 0.046 0.000 2.163 76 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 76 I C 2.203 178.381 176.117 0.102 0.000 1.085 76 I CA 1.500 62.837 61.300 0.062 0.000 1.347 76 I CB -0.404 37.614 38.000 0.029 0.000 1.044 76 I HN 0.309 nan 8.210 nan 0.000 0.408 77 N N 1.091 119.837 118.700 0.076 0.000 2.120 77 N HA -0.197 4.542 4.740 -0.000 0.000 0.188 77 N C 1.509 177.124 175.510 0.174 0.000 1.024 77 N CA 1.812 54.928 53.050 0.110 0.000 0.852 77 N CB -0.222 38.298 38.487 0.055 0.000 1.003 77 N HN 0.314 nan 8.380 nan 0.000 0.424 78 N N -0.696 118.076 118.700 0.120 0.000 2.223 78 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 78 N C 1.452 177.055 175.510 0.154 0.000 1.016 78 N CA 0.499 53.619 53.050 0.117 0.000 0.863 78 N CB 0.106 38.629 38.487 0.061 0.000 0.983 78 N HN 0.167 nan 8.380 nan 0.000 0.429 79 R N 0.658 121.252 120.500 0.157 0.000 2.066 79 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 79 R C 1.948 178.374 176.300 0.209 0.000 1.131 79 R CA 0.881 57.090 56.100 0.181 0.000 0.955 79 R CB -1.246 29.140 30.300 0.143 0.000 0.851 79 R HN 0.314 nan 8.270 nan 0.000 0.432 80 F N 2.290 122.301 119.950 0.101 0.000 2.069 80 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 80 F C 1.770 177.661 175.800 0.151 0.000 1.113 80 F CA 1.673 59.737 58.000 0.106 0.000 1.214 80 F CB -0.529 38.496 39.000 0.042 0.000 0.978 80 F HN 0.059 nan 8.300 nan 0.000 0.474 81 N N -1.340 117.421 118.700 0.101 0.000 2.043 81 N HA -0.294 4.445 4.740 -0.000 0.000 0.193 81 N C 1.866 177.383 175.510 0.012 0.000 1.037 81 N CA 1.531 54.593 53.050 0.020 0.000 0.851 81 N CB -0.570 38.019 38.487 0.170 0.000 1.027 81 N HN 0.382 nan 8.380 nan 0.000 0.422 82 Y N 1.691 121.974 120.300 -0.029 0.000 2.145 82 Y HA -0.073 4.476 4.550 -0.000 0.000 0.286 82 Y C 1.924 177.798 175.900 -0.045 0.000 1.145 82 Y CA 1.298 59.386 58.100 -0.020 0.000 1.148 82 Y CB -0.423 38.038 38.460 0.001 0.000 0.981 82 Y HN 0.011 nan 8.280 nan 0.000 0.507 83 L N -1.532 119.606 121.223 -0.142 0.000 2.156 83 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 83 L C 2.267 178.984 176.870 -0.256 0.000 1.095 83 L CA 0.998 55.686 54.840 -0.253 0.000 0.770 83 L CB -0.647 41.377 42.059 -0.059 0.000 0.914 83 L HN 0.223 nan 8.230 nan 0.000 0.439 84 F N 1.122 120.813 119.950 -0.432 0.000 2.075 84 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 84 F C 2.608 178.241 175.800 -0.278 0.000 1.113 84 F CA 2.002 59.752 58.000 -0.416 0.000 1.218 84 F CB -0.044 38.501 39.000 -0.757 0.000 0.984 84 F HN 0.048 nan 8.300 nan 0.000 0.472 85 E N -0.401 119.764 120.200 -0.058 0.000 2.110 85 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 85 E C 2.279 178.769 176.600 -0.183 0.000 0.988 85 E CA 1.248 57.614 56.400 -0.057 0.000 0.804 85 E CB -0.227 29.475 29.700 0.004 0.000 0.745 85 E HN 0.296 nan 8.360 nan 0.000 0.458 86 V N 1.202 120.936 119.914 -0.300 0.000 2.490 86 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 86 V C 1.151 177.102 176.094 -0.238 0.000 1.061 86 V CA 1.987 64.100 62.300 -0.311 0.000 1.064 86 V CB -0.463 31.035 31.823 -0.542 0.000 0.670 86 V HN 0.299 nan 8.190 nan 0.000 0.461 87 N N -0.402 118.129 118.700 -0.282 0.000 2.314 87 N HA 0.048 4.788 4.740 -0.000 0.000 0.200 87 N C 0.123 175.477 175.510 -0.261 0.000 1.135 87 N CA -0.142 52.753 53.050 -0.257 0.000 0.835 87 N CB 0.082 38.399 38.487 -0.284 0.000 0.989 87 N HN 0.518 nan 8.380 nan 0.000 0.478 88 D N 1.006 121.264 120.400 -0.237 0.000 2.488 88 D HA -0.081 4.559 4.640 -0.000 0.000 0.238 88 D C 1.383 177.627 176.300 -0.093 0.000 1.138 88 D CA 0.227 54.128 54.000 -0.166 0.000 0.873 88 D CB 0.825 41.567 40.800 -0.097 0.000 1.183 88 D HN 0.203 nan 8.370 nan 0.000 0.458 89 K N 2.681 123.052 120.400 -0.048 0.000 2.280 89 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 89 K C 0.493 177.080 176.600 -0.021 0.000 1.047 89 K CA 0.978 57.254 56.287 -0.018 0.000 0.942 89 K CB 0.123 32.634 32.500 0.018 0.000 0.739 89 K HN 0.392 nan 8.250 nan 0.000 0.457 90 E N 0.567 120.753 120.200 -0.023 0.000 2.489 90 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 90 E C 0.565 177.151 176.600 -0.023 0.000 1.057 90 E CA 0.297 56.686 56.400 -0.019 0.000 0.866 90 E CB 0.490 30.183 29.700 -0.013 0.000 0.916 90 E HN 0.314 nan 8.360 nan 0.000 0.500 91 K N -0.819 119.560 120.400 -0.036 0.000 4.355 91 K HA 0.288 4.608 4.320 -0.000 0.000 0.265 91 K C 1.328 177.901 176.600 -0.046 0.000 1.289 91 K CA 0.492 56.755 56.287 -0.040 0.000 1.755 91 K CB -0.318 32.151 32.500 -0.052 0.000 2.770 91 K HN 0.003 nan 8.250 nan 0.000 0.626 92 G N 0.488 109.248 108.800 -0.067 0.000 3.863 92 G HA2 0.417 4.377 3.960 -0.000 0.000 0.290 92 G HA3 0.417 4.377 3.960 -0.000 0.000 0.290 92 G C 0.248 175.105 174.900 -0.073 0.000 1.018 92 G CA 0.483 45.544 45.100 -0.065 0.000 0.824 92 G HN 0.475 nan 8.290 nan 0.000 0.507 93 G N 0.068 108.824 108.800 -0.075 0.000 3.000 93 G HA2 0.656 4.616 3.960 -0.000 0.000 0.170 93 G HA3 0.656 4.616 3.960 -0.000 0.000 0.170 93 G C -0.795 174.080 174.900 -0.042 0.000 1.160 93 G CA 0.388 45.446 45.100 -0.071 0.000 0.945 93 G HN 1.032 nan 8.290 nan 0.000 0.593 94 S N -1.720 113.958 115.700 -0.037 0.000 2.596 94 S HA 0.490 4.960 4.470 -0.000 0.000 0.270 94 S C 0.285 174.910 174.600 0.042 0.000 1.155 94 S CA -0.216 58.002 58.200 0.030 0.000 0.827 94 S CB 1.494 64.731 63.200 0.062 0.000 1.130 94 S HN 1.093 nan 8.310 nan 0.000 0.467 95 F N 1.238 121.171 119.950 -0.029 0.000 2.171 95 F HA -0.003 4.523 4.527 -0.000 0.000 0.300 95 F C 1.892 177.697 175.800 0.008 0.000 1.090 95 F CA 1.559 59.535 58.000 -0.039 0.000 1.293 95 F CB -0.526 38.469 39.000 -0.009 0.000 1.013 95 F HN 0.833 nan 8.300 nan 0.000 0.486 96 Y N 0.591 120.822 120.300 -0.114 0.000 2.128 96 Y HA -0.253 4.296 4.550 -0.000 0.000 0.284 96 Y C 2.130 177.906 175.900 -0.206 0.000 1.154 96 Y CA 2.171 60.167 58.100 -0.174 0.000 1.149 96 Y CB -0.458 37.977 38.460 -0.040 0.000 0.976 96 Y HN 0.087 nan 8.280 nan 0.000 0.505 97 L N -0.253 120.973 121.223 0.005 0.000 2.093 97 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 97 L C 2.496 179.249 176.870 -0.195 0.000 1.085 97 L CA 1.362 56.161 54.840 -0.069 0.000 0.755 97 L CB -0.615 41.422 42.059 -0.037 0.000 0.904 97 L HN 0.330 nan 8.230 nan 0.000 0.435 98 Q N -0.520 119.090 119.800 -0.315 0.000 2.084 98 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 98 Q C 2.433 178.321 176.000 -0.187 0.000 0.978 98 Q CA 1.844 57.380 55.803 -0.444 0.000 0.844 98 Q CB -0.071 28.217 28.738 -0.750 0.000 0.898 98 Q HN 0.457 nan 8.270 nan 0.000 0.426 99 S N 0.578 116.044 115.700 -0.390 0.000 2.368 99 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 99 S C 1.740 176.284 174.600 -0.094 0.000 1.030 99 S CA 0.871 58.898 58.200 -0.288 0.000 0.999 99 S CB -0.025 62.835 63.200 -0.566 0.000 0.844 99 S HN 0.204 nan 8.310 nan 0.000 0.459 100 K N 1.325 121.609 120.400 -0.194 0.000 2.063 100 K HA 0.006 4.326 4.320 -0.000 0.000 0.208 100 K C 2.118 178.734 176.600 0.027 0.000 1.048 100 K CA 0.805 57.027 56.287 -0.108 0.000 0.928 100 K CB -1.202 31.214 32.500 -0.139 0.000 0.713 100 K HN 0.268 nan 8.250 nan 0.000 0.442 101 V N 0.619 120.577 119.914 0.073 0.000 2.295 101 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 101 V C 2.214 178.533 176.094 0.375 0.000 1.049 101 V CA 1.793 64.203 62.300 0.184 0.000 1.024 101 V CB -0.593 31.316 31.823 0.143 0.000 0.648 101 V HN 0.214 nan 8.190 nan 0.000 0.447 102 Y N 1.241 121.754 120.300 0.355 0.000 2.097 102 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 102 Y C 2.747 178.720 175.900 0.122 0.000 1.152 102 Y CA 1.835 60.152 58.100 0.362 0.000 1.136 102 Y CB -0.140 38.500 38.460 0.300 0.000 0.975 102 Y HN 0.042 nan 8.280 nan 0.000 0.498 103 R N 0.380 120.987 120.500 0.179 0.000 2.115 103 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 103 R C 2.422 178.697 176.300 -0.041 0.000 1.111 103 R CA 1.012 57.124 56.100 0.020 0.000 0.976 103 R CB -1.348 28.980 30.300 0.047 0.000 0.870 103 R HN 0.519 nan 8.270 nan 0.000 0.445 104 A N 1.292 124.119 122.820 0.012 0.000 1.877 104 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 104 A C 2.395 179.973 177.584 -0.010 0.000 1.186 104 A CA 1.883 53.929 52.037 0.014 0.000 0.620 104 A CB -0.620 18.412 19.000 0.052 0.000 0.822 104 A HN 0.323 nan 8.150 nan 0.000 0.443 105 A N -0.477 122.334 122.820 -0.015 0.000 1.930 105 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 105 A C 2.034 179.499 177.584 -0.199 0.000 1.175 105 A CA 1.781 53.766 52.037 -0.087 0.000 0.627 105 A CB -0.558 18.369 19.000 -0.121 0.000 0.815 105 A HN 0.690 nan 8.150 nan 0.000 0.443 106 E N -0.400 119.614 120.200 -0.311 0.000 2.085 106 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 106 E C 2.230 178.772 176.600 -0.097 0.000 0.994 106 E CA 1.579 57.806 56.400 -0.290 0.000 0.801 106 E CB -0.101 29.366 29.700 -0.389 0.000 0.743 106 E HN 0.449 nan 8.360 nan 0.000 0.453 107 R N 0.573 121.032 120.500 -0.068 0.000 2.081 107 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 107 R C 2.306 178.653 176.300 0.078 0.000 1.131 107 R CA 1.376 57.478 56.100 0.004 0.000 0.960 107 R CB -0.495 29.797 30.300 -0.013 0.000 0.856 107 R HN 0.274 nan 8.270 nan 0.000 0.436 108 L N -0.074 121.167 121.223 0.030 0.000 2.156 108 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 108 L C 2.240 179.130 176.870 0.033 0.000 1.095 108 L CA 1.289 56.151 54.840 0.037 0.000 0.770 108 L CB -0.291 41.779 42.059 0.018 0.000 0.914 108 L HN 0.163 nan 8.230 nan 0.000 0.439 109 K N -0.625 119.781 120.400 0.010 0.000 2.155 109 K HA -0.196 4.124 4.320 -0.000 0.000 0.203 109 K C 1.985 178.613 176.600 0.046 0.000 1.052 109 K CA 1.189 57.472 56.287 -0.007 0.000 0.948 109 K CB -0.219 32.241 32.500 -0.066 0.000 0.728 109 K HN 0.418 nan 8.250 nan 0.000 0.448 110 W N 2.568 123.818 121.300 -0.083 0.000 2.358 110 W HA -0.241 4.419 4.660 -0.000 0.000 0.303 110 W C 1.615 178.107 176.519 -0.046 0.000 1.208 110 W CA 1.782 59.089 57.345 -0.063 0.000 1.274 110 W CB -0.018 29.406 29.460 -0.060 0.000 1.138 110 W HN 0.096 nan 8.180 nan 0.000 0.515 111 E N 0.788 121.057 120.200 0.115 0.000 2.038 111 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 111 E C 2.393 178.928 176.600 -0.109 0.000 1.000 111 E CA 2.351 58.753 56.400 0.004 0.000 0.803 111 E CB -1.017 28.726 29.700 0.072 0.000 0.750 111 E HN 0.316 nan 8.360 nan 0.000 0.448 112 L N -0.191 120.987 121.223 -0.075 0.000 2.079 112 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 112 L C 2.481 179.265 176.870 -0.144 0.000 1.081 112 L CA 1.131 55.918 54.840 -0.089 0.000 0.752 112 L CB -0.623 41.401 42.059 -0.058 0.000 0.896 112 L HN 0.238 nan 8.230 nan 0.000 0.433 113 A N -0.670 122.027 122.820 -0.206 0.000 1.902 113 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 113 A C 2.237 179.624 177.584 -0.328 0.000 1.181 113 A CA 1.262 53.142 52.037 -0.262 0.000 0.623 113 A CB -0.305 18.500 19.000 -0.324 0.000 0.818 113 A HN 0.373 nan 8.150 nan 0.000 0.443 114 Q N -0.168 119.362 119.800 -0.450 0.000 2.119 114 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 114 Q C 2.145 178.018 176.000 -0.211 0.000 0.972 114 Q CA 1.332 56.897 55.803 -0.397 0.000 0.847 114 Q CB -0.481 27.990 28.738 -0.445 0.000 0.903 114 Q HN 0.696 nan 8.270 nan 0.000 0.433 115 R N 0.626 121.029 120.500 -0.162 0.000 2.096 115 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 115 R C 1.987 178.232 176.300 -0.092 0.000 1.127 115 R CA 1.119 57.159 56.100 -0.100 0.000 0.968 115 R CB -0.109 30.147 30.300 -0.074 0.000 0.861 115 R HN 0.369 nan 8.270 nan 0.000 0.440 116 E N 1.151 121.287 120.200 -0.107 0.000 2.418 116 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 116 E C 0.280 176.826 176.600 -0.090 0.000 1.026 116 E CA 0.506 56.853 56.400 -0.089 0.000 0.862 116 E CB 0.301 29.947 29.700 -0.090 0.000 0.799 116 E HN 0.196 nan 8.360 nan 0.000 0.518 117 K N 0.000 120.334 120.400 -0.111 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 32.428 32.500 -0.120 0.000 0.000 117 K HN 0.000 nan 8.250 nan 0.000 0.000