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_J 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 0.000 176.296 176.300 -0.007 0.000 1.140 53 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 53 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 54 T N 0.938 115.493 114.554 0.002 0.000 2.860 54 T HA 0.230 4.580 4.350 0.001 0.000 0.299 54 T C 1.133 175.844 174.700 0.018 0.000 1.045 54 T CA -0.909 61.198 62.100 0.011 0.000 1.071 54 T CB 0.911 69.787 68.868 0.012 0.000 0.985 54 T HN 0.707 nan 8.240 nan 0.000 0.537 55 L N 0.595 121.833 121.223 0.026 0.000 2.012 55 L HA -0.108 4.233 4.340 0.001 0.000 0.210 55 L C 2.350 179.234 176.870 0.024 0.000 1.073 55 L CA 2.536 57.394 54.840 0.030 0.000 0.748 55 L CB -1.105 40.974 42.059 0.033 0.000 0.891 55 L HN 0.967 nan 8.230 nan 0.000 0.431 56 D N -0.427 119.986 120.400 0.021 0.000 2.092 56 D HA -0.282 4.358 4.640 0.001 0.000 0.193 56 D C 2.145 178.457 176.300 0.020 0.000 0.994 56 D CA 1.687 55.698 54.000 0.019 0.000 0.828 56 D CB 0.080 40.890 40.800 0.017 0.000 0.963 56 D HN 0.331 nan 8.370 nan 0.000 0.450 57 E N -0.597 119.614 120.200 0.019 0.000 2.106 57 E HA -0.139 4.211 4.350 0.001 0.000 0.192 57 E C 1.966 178.579 176.600 0.022 0.000 0.984 57 E CA 1.019 57.431 56.400 0.019 0.000 0.806 57 E CB 0.039 29.748 29.700 0.016 0.000 0.750 57 E HN 0.180 nan 8.360 nan 0.000 0.458 58 S N -0.102 115.611 115.700 0.022 0.000 2.368 58 S HA -0.182 4.289 4.470 0.001 0.000 0.225 58 S C 2.089 176.709 174.600 0.033 0.000 1.030 58 S CA 1.121 59.337 58.200 0.026 0.000 0.999 58 S CB -0.333 62.881 63.200 0.023 0.000 0.844 58 S HN 0.458 nan 8.310 nan 0.000 0.459 59 C N 1.554 120.872 119.300 0.030 0.000 2.446 59 C HA 0.005 4.466 4.460 0.001 0.000 0.277 59 C C 2.608 177.618 174.990 0.032 0.000 1.275 59 C CA 0.503 59.539 59.018 0.031 0.000 1.727 59 C CB -0.952 26.803 27.740 0.026 0.000 2.010 59 C HN 0.577 nan 8.230 nan 0.000 0.486 60 K N 0.731 121.149 120.400 0.029 0.000 2.032 60 K HA -0.114 4.207 4.320 0.001 0.000 0.209 60 K C 1.726 178.347 176.600 0.034 0.000 1.048 60 K CA 1.415 57.720 56.287 0.029 0.000 0.927 60 K CB -0.271 32.244 32.500 0.025 0.000 0.712 60 K HN 0.482 nan 8.250 nan 0.000 0.441 61 I N 0.942 121.533 120.570 0.035 0.000 2.208 61 I HA -0.279 3.892 4.170 0.001 0.000 0.245 61 I C 1.767 177.915 176.117 0.052 0.000 1.097 61 I CA 1.322 62.645 61.300 0.039 0.000 1.363 61 I CB -0.102 37.920 38.000 0.037 0.000 1.051 61 I HN 0.144 nan 8.210 nan 0.000 0.413 62 L N -0.112 121.148 121.223 0.062 0.000 2.592 62 L HA 0.091 4.431 4.340 0.001 0.000 0.227 62 L C 0.664 177.575 176.870 0.068 0.000 1.127 62 L CA 0.088 54.975 54.840 0.079 0.000 0.884 62 L CB -0.627 41.488 42.059 0.093 0.000 1.065 62 L HN 0.419 nan 8.230 nan 0.000 0.457 63 N N 1.615 120.347 118.700 0.053 0.000 2.714 63 N HA -0.186 4.555 4.740 0.001 0.000 0.253 63 N C -0.449 175.085 175.510 0.040 0.000 1.024 63 N CA -0.182 52.895 53.050 0.045 0.000 0.726 63 N CB -0.244 38.273 38.487 0.050 0.000 0.908 63 N HN 0.135 nan 8.380 nan 0.000 0.542 64 I N 1.869 122.461 120.570 0.037 0.000 2.339 64 I HA 0.196 4.366 4.170 0.001 0.000 0.290 64 I C 0.303 176.434 176.117 0.024 0.000 0.994 64 I CA -0.040 61.278 61.300 0.031 0.000 1.191 64 I CB 1.496 39.516 38.000 0.033 0.000 1.343 64 I HN 0.172 nan 8.210 nan 0.000 0.458 65 E N 4.567 124.779 120.200 0.019 0.000 2.070 65 E HA 0.111 4.462 4.350 0.001 0.000 0.261 65 E C 0.856 177.463 176.600 0.012 0.000 0.926 65 E CA -0.140 56.269 56.400 0.015 0.000 0.760 65 E CB 1.251 30.959 29.700 0.013 0.000 1.133 65 E HN 0.568 nan 8.360 nan 0.000 0.420 66 E N 2.119 122.326 120.200 0.011 0.000 2.097 66 E HA -0.260 4.091 4.350 0.001 0.000 0.196 66 E C 1.614 178.218 176.600 0.006 0.000 1.000 66 E CA 1.974 58.379 56.400 0.008 0.000 0.804 66 E CB 0.130 29.835 29.700 0.008 0.000 0.740 66 E HN 0.443 nan 8.360 nan 0.000 0.454 67 S N -0.543 115.161 115.700 0.006 0.000 2.555 67 S HA -0.044 4.427 4.470 0.001 0.000 0.230 67 S C 1.353 175.956 174.600 0.004 0.000 0.978 67 S CA 0.599 58.802 58.200 0.004 0.000 0.934 67 S CB -0.018 63.185 63.200 0.005 0.000 0.766 67 S HN 0.207 nan 8.310 nan 0.000 0.533 68 K N 0.542 120.945 120.400 0.005 0.000 2.387 68 K HA 0.311 4.631 4.320 0.001 0.000 0.198 68 K C 1.106 177.708 176.600 0.003 0.000 1.022 68 K CA 0.283 56.573 56.287 0.004 0.000 1.128 68 K CB 0.071 32.574 32.500 0.006 0.000 0.853 68 K HN 0.471 nan 8.250 nan 0.000 0.523 69 G N 1.950 110.752 108.800 0.002 0.000 2.155 69 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 69 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 69 G C 0.327 175.229 174.900 0.002 0.000 0.983 69 G CA 0.589 45.689 45.100 0.001 0.000 0.676 69 G HN 0.309 nan 8.290 nan 0.000 0.528 70 D N -0.674 119.729 120.400 0.006 0.000 2.269 70 D HA 0.031 4.672 4.640 0.001 0.000 0.208 70 D C 1.590 177.896 176.300 0.011 0.000 0.963 70 D CA 0.237 54.243 54.000 0.010 0.000 0.864 70 D CB 0.020 40.829 40.800 0.015 0.000 0.936 70 D HN 0.383 nan 8.370 nan 0.000 0.505 71 L N 2.359 123.586 121.223 0.007 0.000 2.391 71 L HA 0.193 4.534 4.340 0.001 0.000 0.249 71 L C -0.420 176.449 176.870 -0.002 0.000 1.308 71 L CA -0.084 54.759 54.840 0.005 0.000 1.209 71 L CB -1.705 40.356 42.059 0.004 0.000 1.401 71 L HN -0.020 nan 8.230 nan 0.000 0.416 72 N N 0.874 119.574 118.700 -0.000 0.000 2.455 72 N HA 0.337 5.078 4.740 0.001 0.000 0.278 72 N C 0.396 175.904 175.510 -0.004 0.000 1.291 72 N CA -0.809 52.237 53.050 -0.006 0.000 0.780 72 N CB 0.676 39.160 38.487 -0.005 0.000 1.520 72 N HN 0.040 nan 8.380 nan 0.000 0.486 73 M N 0.184 119.777 119.600 -0.011 0.000 2.200 73 M HA 0.089 4.569 4.480 0.001 0.000 0.265 73 M C 1.054 177.355 176.300 0.002 0.000 1.066 73 M CA 1.632 56.925 55.300 -0.012 0.000 1.127 73 M CB -0.881 31.705 32.600 -0.023 0.000 1.379 73 M HN 0.851 nan 8.290 nan 0.000 0.420 74 D N -0.308 120.095 120.400 0.005 0.000 2.117 74 D HA -0.175 4.466 4.640 0.001 0.000 0.198 74 D C 2.002 178.319 176.300 0.028 0.000 0.982 74 D CA 1.314 55.323 54.000 0.015 0.000 0.828 74 D CB -0.039 40.767 40.800 0.010 0.000 0.967 74 D HN 0.409 nan 8.370 nan 0.000 0.464 75 K N -0.162 120.252 120.400 0.024 0.000 2.026 75 K HA -0.092 4.228 4.320 0.001 0.000 0.208 75 K C 2.192 178.825 176.600 0.055 0.000 1.048 75 K CA 1.077 57.384 56.287 0.034 0.000 0.929 75 K CB -0.149 32.366 32.500 0.024 0.000 0.713 75 K HN 0.176 nan 8.250 nan 0.000 0.439 76 I N 1.253 121.852 120.570 0.047 0.000 2.208 76 I HA -0.320 3.851 4.170 0.001 0.000 0.245 76 I C 1.825 178.005 176.117 0.105 0.000 1.097 76 I CA 1.575 62.914 61.300 0.066 0.000 1.363 76 I CB -0.423 37.595 38.000 0.029 0.000 1.051 76 I HN 0.296 nan 8.210 nan 0.000 0.413 77 N N 0.653 119.401 118.700 0.080 0.000 2.120 77 N HA -0.174 4.566 4.740 0.001 0.000 0.188 77 N C 1.601 177.220 175.510 0.181 0.000 1.024 77 N CA 1.168 54.284 53.050 0.110 0.000 0.852 77 N CB -0.100 38.424 38.487 0.062 0.000 1.003 77 N HN 0.345 nan 8.380 nan 0.000 0.424 78 N N 0.646 119.425 118.700 0.131 0.000 2.216 78 N HA -0.035 4.706 4.740 0.001 0.000 0.183 78 N C 1.542 177.156 175.510 0.174 0.000 1.017 78 N CA 0.677 53.805 53.050 0.130 0.000 0.861 78 N CB -0.025 38.503 38.487 0.069 0.000 0.986 78 N HN 0.193 nan 8.380 nan 0.000 0.428 79 R N 0.658 121.261 120.500 0.171 0.000 2.066 79 R HA -0.038 4.303 4.340 0.001 0.000 0.232 79 R C 2.070 178.499 176.300 0.215 0.000 1.131 79 R CA 0.582 56.796 56.100 0.191 0.000 0.955 79 R CB -1.324 29.067 30.300 0.152 0.000 0.851 79 R HN 0.296 nan 8.270 nan 0.000 0.432 80 F N 2.080 122.092 119.950 0.105 0.000 2.075 80 F HA -0.192 4.336 4.527 0.001 0.000 0.297 80 F C 1.756 177.649 175.800 0.155 0.000 1.113 80 F CA 1.694 59.762 58.000 0.113 0.000 1.218 80 F CB -0.551 38.482 39.000 0.055 0.000 0.984 80 F HN 0.060 nan 8.300 nan 0.000 0.472 81 N N -1.347 117.430 118.700 0.129 0.000 2.061 81 N HA -0.292 4.449 4.740 0.001 0.000 0.193 81 N C 1.791 177.306 175.510 0.010 0.000 1.030 81 N CA 1.517 54.590 53.050 0.038 0.000 0.856 81 N CB -0.503 38.093 38.487 0.181 0.000 1.023 81 N HN 0.373 nan 8.380 nan 0.000 0.424 82 Y N 1.680 121.959 120.300 -0.034 0.000 2.092 82 Y HA -0.071 4.480 4.550 0.001 0.000 0.282 82 Y C 1.965 177.831 175.900 -0.058 0.000 1.126 82 Y CA 1.320 59.404 58.100 -0.027 0.000 1.111 82 Y CB -0.586 37.873 38.460 -0.001 0.000 0.987 82 Y HN -0.028 nan 8.280 nan 0.000 0.489 83 L N -1.194 119.902 121.223 -0.210 0.000 2.201 83 L HA -0.184 4.156 4.340 0.001 0.000 0.212 83 L C 2.328 179.019 176.870 -0.299 0.000 1.105 83 L CA 1.247 55.906 54.840 -0.301 0.000 0.775 83 L CB -0.673 41.327 42.059 -0.098 0.000 0.913 83 L HN 0.247 nan 8.230 nan 0.000 0.440 84 F N 0.832 120.499 119.950 -0.471 0.000 2.146 84 F HA -0.229 4.299 4.527 0.002 0.000 0.298 84 F C 2.608 178.233 175.800 -0.293 0.000 1.096 84 F CA 1.856 59.582 58.000 -0.456 0.000 1.275 84 F CB 0.087 38.562 39.000 -0.875 0.000 1.008 84 F HN 0.073 nan 8.300 nan 0.000 0.480 85 E N -0.349 119.800 120.200 -0.085 0.000 2.076 85 E HA -0.139 4.212 4.350 0.001 0.000 0.190 85 E C 2.216 178.718 176.600 -0.164 0.000 0.979 85 E CA 1.150 57.524 56.400 -0.044 0.000 0.807 85 E CB -0.140 29.560 29.700 -0.000 0.000 0.761 85 E HN 0.253 nan 8.360 nan 0.000 0.454 86 V N 1.621 121.365 119.914 -0.283 0.000 2.380 86 V HA -0.272 3.848 4.120 0.001 0.000 0.251 86 V C 1.212 177.173 176.094 -0.223 0.000 1.063 86 V CA 2.141 64.266 62.300 -0.291 0.000 1.055 86 V CB -0.605 30.925 31.823 -0.488 0.000 0.657 86 V HN 0.307 nan 8.190 nan 0.000 0.455 87 N N -0.416 118.123 118.700 -0.269 0.000 2.313 87 N HA 0.065 4.806 4.740 0.001 0.000 0.207 87 N C 0.088 175.455 175.510 -0.238 0.000 1.141 87 N CA -0.152 52.751 53.050 -0.245 0.000 0.830 87 N CB -0.003 38.311 38.487 -0.289 0.000 1.008 87 N HN 0.533 nan 8.380 nan 0.000 0.481 88 D N 0.910 121.193 120.400 -0.194 0.000 2.488 88 D HA -0.077 4.564 4.640 0.001 0.000 0.238 88 D C 1.319 177.576 176.300 -0.072 0.000 1.138 88 D CA 0.255 54.181 54.000 -0.123 0.000 0.873 88 D CB 0.822 41.589 40.800 -0.056 0.000 1.183 88 D HN 0.236 nan 8.370 nan 0.000 0.458 89 K N 2.417 122.797 120.400 -0.032 0.000 2.283 89 K HA -0.113 4.207 4.320 0.001 0.000 0.202 89 K C 0.625 177.218 176.600 -0.013 0.000 1.048 89 K CA 0.923 57.204 56.287 -0.009 0.000 0.948 89 K CB 0.134 32.649 32.500 0.025 0.000 0.742 89 K HN 0.365 nan 8.250 nan 0.000 0.458 90 E N 0.796 120.988 120.200 -0.014 0.000 2.478 90 E HA 0.050 4.401 4.350 0.001 0.000 0.194 90 E C 0.796 177.386 176.600 -0.016 0.000 1.045 90 E CA 0.461 56.854 56.400 -0.011 0.000 0.868 90 E CB 0.317 30.014 29.700 -0.006 0.000 0.885 90 E HN 0.327 nan 8.360 nan 0.000 0.505 91 K N -0.279 120.105 120.400 -0.026 0.000 4.224 91 K HA 0.281 4.602 4.320 0.001 0.000 0.207 91 K C 1.370 177.947 176.600 -0.038 0.000 1.175 91 K CA 0.509 56.778 56.287 -0.030 0.000 1.769 91 K CB -0.441 32.038 32.500 -0.035 0.000 2.478 91 K HN 0.020 nan 8.250 nan 0.000 0.507 92 G N 0.572 109.338 108.800 -0.057 0.000 4.044 92 G HA2 0.443 4.404 3.960 0.001 0.000 0.297 92 G HA3 0.443 4.404 3.960 0.001 0.000 0.297 92 G C 0.180 175.039 174.900 -0.069 0.000 1.101 92 G CA 0.386 45.452 45.100 -0.057 0.000 0.884 92 G HN 0.485 nan 8.290 nan 0.000 0.538 93 G N -0.060 108.700 108.800 -0.068 0.000 2.899 93 G HA2 0.670 4.631 3.960 0.001 0.000 0.137 93 G HA3 0.670 4.631 3.960 0.001 0.000 0.137 93 G C -0.762 174.115 174.900 -0.038 0.000 1.198 93 G CA 0.450 45.510 45.100 -0.066 0.000 1.126 93 G HN 1.170 nan 8.290 nan 0.000 0.589 94 S N -1.805 113.873 115.700 -0.036 0.000 2.578 94 S HA 0.439 4.909 4.470 0.001 0.000 0.272 94 S C 0.180 174.808 174.600 0.046 0.000 1.145 94 S CA -0.020 58.201 58.200 0.034 0.000 0.835 94 S CB 1.184 64.425 63.200 0.069 0.000 1.104 94 S HN 1.264 nan 8.310 nan 0.000 0.458 95 F N 1.262 121.189 119.950 -0.039 0.000 2.269 95 F HA 0.008 4.535 4.527 0.001 0.000 0.301 95 F C 1.809 177.597 175.800 -0.020 0.000 1.082 95 F CA 1.588 59.556 58.000 -0.054 0.000 1.360 95 F CB -0.424 38.566 39.000 -0.017 0.000 1.041 95 F HN 0.825 nan 8.300 nan 0.000 0.512 96 Y N 0.521 120.778 120.300 -0.073 0.000 2.114 96 Y HA -0.253 4.297 4.550 0.001 0.000 0.284 96 Y C 2.186 177.981 175.900 -0.175 0.000 1.143 96 Y CA 2.227 60.252 58.100 -0.125 0.000 1.135 96 Y CB -0.567 37.879 38.460 -0.023 0.000 0.980 96 Y HN 0.048 nan 8.280 nan 0.000 0.499 97 L N -0.123 121.113 121.223 0.022 0.000 2.042 97 L HA -0.314 4.027 4.340 0.001 0.000 0.210 97 L C 2.538 179.275 176.870 -0.223 0.000 1.076 97 L CA 1.778 56.574 54.840 -0.073 0.000 0.749 97 L CB -0.709 41.323 42.059 -0.045 0.000 0.893 97 L HN 0.353 nan 8.230 nan 0.000 0.432 98 Q N -0.686 118.899 119.800 -0.358 0.000 2.084 98 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 98 Q C 2.451 178.284 176.000 -0.278 0.000 0.978 98 Q CA 1.759 57.225 55.803 -0.561 0.000 0.844 98 Q CB -0.110 28.052 28.738 -0.961 0.000 0.898 98 Q HN 0.436 nan 8.270 nan 0.000 0.426 99 S N 0.670 116.104 115.700 -0.443 0.000 2.370 99 S HA -0.135 4.335 4.470 0.001 0.000 0.226 99 S C 1.751 176.286 174.600 -0.109 0.000 1.033 99 S CA 1.047 59.050 58.200 -0.328 0.000 1.011 99 S CB -0.044 62.792 63.200 -0.606 0.000 0.852 99 S HN 0.225 nan 8.310 nan 0.000 0.457 100 K N 1.225 121.503 120.400 -0.203 0.000 2.026 100 K HA 0.015 4.336 4.320 0.001 0.000 0.208 100 K C 2.158 178.777 176.600 0.031 0.000 1.048 100 K CA 0.835 57.058 56.287 -0.106 0.000 0.929 100 K CB -1.305 31.114 32.500 -0.136 0.000 0.713 100 K HN 0.282 nan 8.250 nan 0.000 0.439 101 V N 0.866 120.819 119.914 0.064 0.000 2.287 101 V HA -0.279 3.842 4.120 0.001 0.000 0.248 101 V C 2.284 178.615 176.094 0.395 0.000 1.053 101 V CA 1.932 64.343 62.300 0.186 0.000 1.027 101 V CB -0.619 31.284 31.823 0.133 0.000 0.646 101 V HN 0.229 nan 8.190 nan 0.000 0.447 102 Y N 1.143 121.675 120.300 0.388 0.000 2.145 102 Y HA -0.206 4.344 4.550 0.001 0.000 0.286 102 Y C 2.725 178.696 175.900 0.119 0.000 1.145 102 Y CA 1.684 60.022 58.100 0.396 0.000 1.148 102 Y CB -0.109 38.562 38.460 0.352 0.000 0.981 102 Y HN 0.053 nan 8.280 nan 0.000 0.507 103 R N 0.394 121.009 120.500 0.191 0.000 2.115 103 R HA -0.053 4.288 4.340 0.001 0.000 0.230 103 R C 2.459 178.740 176.300 -0.031 0.000 1.111 103 R CA 1.000 57.116 56.100 0.026 0.000 0.976 103 R CB -1.292 29.040 30.300 0.054 0.000 0.870 103 R HN 0.497 nan 8.270 nan 0.000 0.445 104 A N 1.521 124.354 122.820 0.021 0.000 1.883 104 A HA -0.117 4.204 4.320 0.001 0.000 0.217 104 A C 2.411 179.990 177.584 -0.008 0.000 1.186 104 A CA 2.027 54.077 52.037 0.022 0.000 0.624 104 A CB -0.590 18.445 19.000 0.059 0.000 0.822 104 A HN 0.344 nan 8.150 nan 0.000 0.444 105 A N -0.660 122.144 122.820 -0.028 0.000 1.897 105 A HA -0.124 4.196 4.320 0.001 0.000 0.215 105 A C 2.023 179.472 177.584 -0.226 0.000 1.181 105 A CA 1.681 53.650 52.037 -0.113 0.000 0.620 105 A CB -0.540 18.342 19.000 -0.196 0.000 0.821 105 A HN 0.677 nan 8.150 nan 0.000 0.443 106 E N -0.310 119.683 120.200 -0.345 0.000 2.049 106 E HA -0.311 4.039 4.350 0.001 0.000 0.198 106 E C 2.262 178.805 176.600 -0.095 0.000 1.007 106 E CA 1.707 57.920 56.400 -0.312 0.000 0.809 106 E CB -0.128 29.339 29.700 -0.388 0.000 0.749 106 E HN 0.424 nan 8.360 nan 0.000 0.450 107 R N 0.691 121.155 120.500 -0.060 0.000 2.080 107 R HA -0.124 4.217 4.340 0.001 0.000 0.236 107 R C 2.402 178.754 176.300 0.087 0.000 1.137 107 R CA 1.726 57.842 56.100 0.027 0.000 0.943 107 R CB -0.776 29.528 30.300 0.007 0.000 0.846 107 R HN 0.295 nan 8.270 nan 0.000 0.431 108 L N 0.136 121.377 121.223 0.030 0.000 2.093 108 L HA -0.118 4.223 4.340 0.001 0.000 0.208 108 L C 2.389 179.268 176.870 0.015 0.000 1.085 108 L CA 1.631 56.488 54.840 0.028 0.000 0.755 108 L CB -0.433 41.634 42.059 0.013 0.000 0.904 108 L HN 0.204 nan 8.230 nan 0.000 0.435 109 K N -0.541 119.853 120.400 -0.010 0.000 2.057 109 K HA -0.230 4.091 4.320 0.001 0.000 0.207 109 K C 2.004 178.607 176.600 0.006 0.000 1.049 109 K CA 1.635 57.904 56.287 -0.030 0.000 0.931 109 K CB -0.320 32.131 32.500 -0.081 0.000 0.714 109 K HN 0.446 nan 8.250 nan 0.000 0.440 110 W N 2.429 123.675 121.300 -0.091 0.000 2.355 110 W HA -0.239 4.421 4.660 0.001 0.000 0.309 110 W C 1.651 178.140 176.519 -0.051 0.000 1.206 110 W CA 1.750 59.054 57.345 -0.069 0.000 1.284 110 W CB -0.073 29.346 29.460 -0.067 0.000 1.145 110 W HN 0.089 nan 8.180 nan 0.000 0.502 111 E N 0.863 121.070 120.200 0.012 0.000 2.051 111 E HA -0.210 4.140 4.350 0.001 0.000 0.192 111 E C 2.161 178.663 176.600 -0.163 0.000 0.991 111 E CA 1.581 57.946 56.400 -0.059 0.000 0.799 111 E CB -0.855 28.879 29.700 0.056 0.000 0.748 111 E HN 0.129 nan 8.360 nan 0.000 0.449 112 L N 0.175 121.327 121.223 -0.117 0.000 2.083 112 L HA -0.064 4.277 4.340 0.001 0.000 0.209 112 L C 2.213 178.979 176.870 -0.173 0.000 1.083 112 L CA 1.919 56.688 54.840 -0.118 0.000 0.752 112 L CB -1.123 40.889 42.059 -0.079 0.000 0.899 112 L HN 0.221 nan 8.230 nan 0.000 0.433 113 A N -1.656 121.016 122.820 -0.247 0.000 1.969 113 A HA -0.161 4.160 4.320 0.001 0.000 0.218 113 A C 2.117 179.482 177.584 -0.365 0.000 1.169 113 A CA 1.010 52.873 52.037 -0.290 0.000 0.635 113 A CB -0.251 18.557 19.000 -0.320 0.000 0.810 113 A HN 0.429 nan 8.150 nan 0.000 0.445 114 Q N -0.179 119.332 119.800 -0.482 0.000 2.187 114 Q HA -0.012 4.329 4.340 0.001 0.000 0.199 114 Q C 2.052 177.917 176.000 -0.224 0.000 0.957 114 Q CA 1.134 56.689 55.803 -0.413 0.000 0.857 114 Q CB -0.355 28.106 28.738 -0.462 0.000 0.929 114 Q HN 0.708 nan 8.270 nan 0.000 0.453 115 R N 0.545 120.936 120.500 -0.181 0.000 2.115 115 R HA -0.037 4.304 4.340 0.001 0.000 0.226 115 R C 2.056 178.296 176.300 -0.100 0.000 1.100 115 R CA 0.741 56.774 56.100 -0.112 0.000 0.980 115 R CB 0.047 30.295 30.300 -0.086 0.000 0.875 115 R HN 0.353 nan 8.270 nan 0.000 0.445 116 E N 0.863 120.993 120.200 -0.116 0.000 2.106 116 E HA -0.124 4.226 4.350 0.001 0.000 0.192 116 E C 0.833 177.376 176.600 -0.095 0.000 0.984 116 E CA 0.786 57.129 56.400 -0.095 0.000 0.806 116 E CB 0.197 29.839 29.700 -0.097 0.000 0.750 116 E HN 0.146 nan 8.360 nan 0.000 0.458 117 K N 0.000 120.326 120.400 -0.124 0.000 0.000 117 K HA 0.000 4.321 4.320 0.001 0.000 0.000 117 K CA 0.000 56.220 56.287 -0.112 0.000 0.000 117 K CB 0.000 32.409 32.500 -0.152 0.000 0.000 117 K HN 0.000 nan 8.250 nan 0.000 0.000