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_P 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 0.000 176.291 176.300 -0.015 0.000 1.140 53 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 53 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 54 T N 0.430 114.982 114.554 -0.004 0.000 2.899 54 T HA 0.374 4.725 4.350 0.001 0.000 0.295 54 T C 1.202 175.908 174.700 0.011 0.000 1.033 54 T CA -0.769 61.334 62.100 0.005 0.000 1.084 54 T CB 0.996 69.868 68.868 0.008 0.000 0.979 54 T HN 0.699 nan 8.240 nan 0.000 0.532 55 L N 0.723 121.958 121.223 0.019 0.000 1.997 55 L HA -0.196 4.144 4.340 0.001 0.000 0.216 55 L C 2.895 179.776 176.870 0.018 0.000 1.074 55 L CA 2.307 57.160 54.840 0.022 0.000 0.763 55 L CB -0.521 41.554 42.059 0.026 0.000 0.890 55 L HN 0.938 nan 8.230 nan 0.000 0.434 56 D N -0.374 120.036 120.400 0.016 0.000 2.104 56 D HA -0.284 4.356 4.640 0.001 0.000 0.194 56 D C 1.963 178.274 176.300 0.017 0.000 0.994 56 D CA 1.776 55.786 54.000 0.016 0.000 0.830 56 D CB 0.041 40.850 40.800 0.015 0.000 0.959 56 D HN 0.446 nan 8.370 nan 0.000 0.452 57 E N -0.141 120.068 120.200 0.016 0.000 2.150 57 E HA -0.110 4.241 4.350 0.001 0.000 0.193 57 E C 2.116 178.727 176.600 0.019 0.000 0.985 57 E CA 0.728 57.138 56.400 0.017 0.000 0.814 57 E CB 0.144 29.852 29.700 0.014 0.000 0.752 57 E HN 0.131 nan 8.360 nan 0.000 0.466 58 S N -0.055 115.655 115.700 0.017 0.000 2.368 58 S HA -0.181 4.290 4.470 0.001 0.000 0.225 58 S C 2.070 176.687 174.600 0.027 0.000 1.030 58 S CA 1.113 59.325 58.200 0.020 0.000 0.999 58 S CB -0.339 62.869 63.200 0.014 0.000 0.844 58 S HN 0.466 nan 8.310 nan 0.000 0.459 59 C N 1.651 120.966 119.300 0.024 0.000 2.429 59 C HA -0.027 4.434 4.460 0.001 0.000 0.277 59 C C 2.591 177.600 174.990 0.030 0.000 1.262 59 C CA 0.574 59.608 59.018 0.026 0.000 1.733 59 C CB -0.975 26.777 27.740 0.021 0.000 2.010 59 C HN 0.584 nan 8.230 nan 0.000 0.483 60 K N 0.742 121.159 120.400 0.028 0.000 2.026 60 K HA -0.067 4.254 4.320 0.001 0.000 0.208 60 K C 1.743 178.365 176.600 0.038 0.000 1.048 60 K CA 1.318 57.623 56.287 0.030 0.000 0.929 60 K CB -0.262 32.254 32.500 0.028 0.000 0.713 60 K HN 0.467 nan 8.250 nan 0.000 0.439 61 I N 1.062 121.655 120.570 0.039 0.000 2.264 61 I HA -0.272 3.899 4.170 0.001 0.000 0.248 61 I C 1.809 177.961 176.117 0.059 0.000 1.111 61 I CA 1.274 62.601 61.300 0.046 0.000 1.382 61 I CB -0.095 37.930 38.000 0.042 0.000 1.060 61 I HN 0.151 nan 8.210 nan 0.000 0.418 62 L N -0.188 121.072 121.223 0.062 0.000 2.592 62 L HA 0.083 4.424 4.340 0.001 0.000 0.227 62 L C 0.647 177.558 176.870 0.067 0.000 1.127 62 L CA 0.138 55.024 54.840 0.077 0.000 0.884 62 L CB -0.579 41.529 42.059 0.082 0.000 1.065 62 L HN 0.408 nan 8.230 nan 0.000 0.457 63 N N 1.356 120.088 118.700 0.054 0.000 2.725 63 N HA -0.188 4.552 4.740 0.001 0.000 0.251 63 N C -0.358 175.174 175.510 0.035 0.000 1.031 63 N CA -0.164 52.913 53.050 0.044 0.000 0.720 63 N CB -0.234 38.282 38.487 0.048 0.000 0.930 63 N HN 0.120 nan 8.380 nan 0.000 0.543 64 I N 1.951 122.541 120.570 0.032 0.000 2.312 64 I HA 0.159 4.329 4.170 0.001 0.000 0.290 64 I C 0.320 176.448 176.117 0.019 0.000 1.008 64 I CA -0.027 61.288 61.300 0.025 0.000 1.226 64 I CB 1.409 39.424 38.000 0.025 0.000 1.371 64 I HN 0.112 nan 8.210 nan 0.000 0.468 65 E N 5.383 125.592 120.200 0.015 0.000 2.014 65 E HA 0.084 4.435 4.350 0.001 0.000 0.275 65 E C 0.810 177.415 176.600 0.008 0.000 0.997 65 E CA -0.139 56.267 56.400 0.011 0.000 0.804 65 E CB 1.284 30.990 29.700 0.010 0.000 1.090 65 E HN 0.559 nan 8.360 nan 0.000 0.401 66 E N 2.796 123.000 120.200 0.008 0.000 2.118 66 E HA -0.250 4.100 4.350 0.001 0.000 0.195 66 E C 1.855 178.456 176.600 0.003 0.000 0.992 66 E CA 1.750 58.153 56.400 0.005 0.000 0.804 66 E CB 0.138 29.840 29.700 0.004 0.000 0.741 66 E HN 0.457 nan 8.360 nan 0.000 0.458 67 S N 0.526 116.228 115.700 0.004 0.000 2.374 67 S HA -0.261 4.209 4.470 0.001 0.000 0.227 67 S C 1.948 176.549 174.600 0.002 0.000 1.037 67 S CA 1.686 59.888 58.200 0.003 0.000 1.024 67 S CB -0.335 62.868 63.200 0.004 0.000 0.861 67 S HN 0.271 nan 8.310 nan 0.000 0.456 68 K N 0.702 121.104 120.400 0.003 0.000 2.505 68 K HA 0.256 4.576 4.320 0.001 0.000 0.192 68 K C 1.074 177.674 176.600 0.000 0.000 1.025 68 K CA 0.538 56.826 56.287 0.002 0.000 1.086 68 K CB -0.686 31.816 32.500 0.003 0.000 0.840 68 K HN 0.642 nan 8.250 nan 0.000 0.514 69 G N 1.088 109.888 108.800 -0.000 0.000 2.148 69 G HA2 -0.246 3.715 3.960 0.001 0.000 0.254 69 G HA3 -0.246 3.715 3.960 0.001 0.000 0.254 69 G C 0.264 175.164 174.900 -0.001 0.000 0.981 69 G CA 0.485 45.584 45.100 -0.002 0.000 0.670 69 G HN 0.464 nan 8.290 nan 0.000 0.528 70 D N -0.620 119.781 120.400 0.002 0.000 2.310 70 D HA 0.020 4.661 4.640 0.001 0.000 0.212 70 D C 1.568 177.871 176.300 0.004 0.000 0.965 70 D CA 0.423 54.426 54.000 0.005 0.000 0.879 70 D CB 0.034 40.840 40.800 0.009 0.000 0.921 70 D HN 0.439 nan 8.370 nan 0.000 0.510 71 L N 2.068 123.292 121.223 0.001 0.000 2.423 71 L HA 0.228 4.568 4.340 0.001 0.000 0.249 71 L C -0.587 176.278 176.870 -0.008 0.000 1.276 71 L CA -0.266 54.573 54.840 -0.001 0.000 1.199 71 L CB -1.346 40.712 42.059 -0.001 0.000 1.407 71 L HN -0.042 nan 8.230 nan 0.000 0.410 72 N N 1.083 119.779 118.700 -0.008 0.000 2.329 72 N HA 0.290 5.031 4.740 0.001 0.000 0.282 72 N C 0.453 175.955 175.510 -0.014 0.000 1.198 72 N CA -0.822 52.220 53.050 -0.013 0.000 0.790 72 N CB 0.730 39.211 38.487 -0.011 0.000 1.579 72 N HN 0.045 nan 8.380 nan 0.000 0.475 73 M N 0.707 120.293 119.600 -0.022 0.000 2.106 73 M HA -0.116 4.365 4.480 0.001 0.000 0.259 73 M C 1.180 177.472 176.300 -0.013 0.000 1.068 73 M CA 1.905 57.189 55.300 -0.026 0.000 1.100 73 M CB -0.945 31.634 32.600 -0.034 0.000 1.351 73 M HN 0.902 nan 8.290 nan 0.000 0.404 74 D N -0.778 119.619 120.400 -0.006 0.000 2.117 74 D HA -0.162 4.479 4.640 0.001 0.000 0.198 74 D C 2.018 178.327 176.300 0.015 0.000 0.982 74 D CA 1.398 55.401 54.000 0.004 0.000 0.828 74 D CB -0.079 40.723 40.800 0.002 0.000 0.967 74 D HN 0.408 nan 8.370 nan 0.000 0.464 75 K N -0.291 120.116 120.400 0.013 0.000 2.057 75 K HA -0.054 4.266 4.320 0.001 0.000 0.206 75 K C 2.191 178.814 176.600 0.039 0.000 1.050 75 K CA 0.879 57.179 56.287 0.022 0.000 0.935 75 K CB -0.113 32.395 32.500 0.015 0.000 0.715 75 K HN 0.179 nan 8.250 nan 0.000 0.439 76 I N 1.241 121.830 120.570 0.031 0.000 2.127 76 I HA -0.362 3.808 4.170 0.001 0.000 0.241 76 I C 1.793 177.957 176.117 0.079 0.000 1.075 76 I CA 1.763 63.089 61.300 0.043 0.000 1.334 76 I CB -0.458 37.545 38.000 0.005 0.000 1.040 76 I HN 0.307 nan 8.210 nan 0.000 0.405 77 N N 0.606 119.338 118.700 0.052 0.000 2.094 77 N HA -0.222 4.519 4.740 0.001 0.000 0.191 77 N C 1.533 177.139 175.510 0.159 0.000 1.023 77 N CA 1.810 54.912 53.050 0.088 0.000 0.857 77 N CB -0.288 38.225 38.487 0.042 0.000 1.013 77 N HN 0.432 nan 8.380 nan 0.000 0.426 78 N N 0.059 118.825 118.700 0.110 0.000 2.171 78 N HA 0.003 4.744 4.740 0.001 0.000 0.184 78 N C 1.600 177.192 175.510 0.136 0.000 1.021 78 N CA 0.348 53.462 53.050 0.106 0.000 0.854 78 N CB 0.182 38.703 38.487 0.056 0.000 0.994 78 N HN 0.088 nan 8.380 nan 0.000 0.426 79 R N 0.891 121.468 120.500 0.129 0.000 2.083 79 R HA -0.124 4.217 4.340 0.001 0.000 0.237 79 R C 1.969 178.377 176.300 0.181 0.000 1.137 79 R CA 1.049 57.239 56.100 0.149 0.000 0.951 79 R CB -1.283 29.087 30.300 0.118 0.000 0.851 79 R HN 0.316 nan 8.270 nan 0.000 0.434 80 F N 1.862 121.849 119.950 0.061 0.000 2.069 80 F HA -0.216 4.312 4.527 0.001 0.000 0.298 80 F C 1.796 177.657 175.800 0.101 0.000 1.113 80 F CA 1.785 59.810 58.000 0.042 0.000 1.214 80 F CB -0.523 38.438 39.000 -0.064 0.000 0.978 80 F HN 0.084 nan 8.300 nan 0.000 0.474 81 N N -1.397 117.343 118.700 0.066 0.000 2.104 81 N HA -0.279 4.462 4.740 0.001 0.000 0.190 81 N C 1.803 177.322 175.510 0.015 0.000 1.024 81 N CA 1.380 54.437 53.050 0.011 0.000 0.853 81 N CB -0.470 38.114 38.487 0.162 0.000 1.008 81 N HN 0.377 nan 8.380 nan 0.000 0.424 82 Y N 1.749 122.029 120.300 -0.035 0.000 2.089 82 Y HA -0.085 4.466 4.550 0.001 0.000 0.282 82 Y C 1.947 177.818 175.900 -0.049 0.000 1.139 82 Y CA 1.359 59.444 58.100 -0.026 0.000 1.123 82 Y CB -0.499 37.959 38.460 -0.003 0.000 0.980 82 Y HN -0.021 nan 8.280 nan 0.000 0.493 83 L N -1.263 119.895 121.223 -0.109 0.000 2.201 83 L HA -0.175 4.165 4.340 0.001 0.000 0.212 83 L C 2.213 178.970 176.870 -0.189 0.000 1.105 83 L CA 1.041 55.770 54.840 -0.186 0.000 0.775 83 L CB -0.617 41.434 42.059 -0.014 0.000 0.913 83 L HN 0.242 nan 8.230 nan 0.000 0.440 84 F N 0.836 120.514 119.950 -0.453 0.000 2.206 84 F HA -0.156 4.371 4.527 0.001 0.000 0.298 84 F C 2.491 178.106 175.800 -0.309 0.000 1.090 84 F CA 1.543 59.259 58.000 -0.474 0.000 1.323 84 F CB 0.030 38.419 39.000 -1.019 0.000 1.028 84 F HN 0.065 nan 8.300 nan 0.000 0.492 85 E N -0.484 119.590 120.200 -0.210 0.000 2.046 85 E HA -0.138 4.213 4.350 0.001 0.000 0.190 85 E C 2.242 178.692 176.600 -0.250 0.000 0.982 85 E CA 1.133 57.408 56.400 -0.208 0.000 0.800 85 E CB -0.239 29.401 29.700 -0.099 0.000 0.756 85 E HN 0.213 nan 8.360 nan 0.000 0.449 86 V N 1.393 121.118 119.914 -0.315 0.000 2.594 86 V HA -0.223 3.897 4.120 0.001 0.000 0.253 86 V C 0.982 176.945 176.094 -0.219 0.000 1.069 86 V CA 2.024 64.142 62.300 -0.302 0.000 1.082 86 V CB -0.494 31.021 31.823 -0.514 0.000 0.680 86 V HN 0.305 nan 8.190 nan 0.000 0.469 87 N N -0.643 117.917 118.700 -0.234 0.000 2.235 87 N HA 0.078 4.818 4.740 0.001 0.000 0.209 87 N C 0.082 175.462 175.510 -0.217 0.000 1.122 87 N CA -0.118 52.821 53.050 -0.184 0.000 0.845 87 N CB 0.257 38.651 38.487 -0.155 0.000 1.004 87 N HN 0.529 nan 8.380 nan 0.000 0.499 88 D N 0.751 120.988 120.400 -0.271 0.000 2.382 88 D HA -0.005 4.635 4.640 0.001 0.000 0.245 88 D C 1.169 177.393 176.300 -0.127 0.000 1.120 88 D CA -0.052 53.780 54.000 -0.280 0.000 0.890 88 D CB 0.848 41.456 40.800 -0.321 0.000 1.201 88 D HN 0.182 nan 8.370 nan 0.000 0.433 89 K N 2.182 122.547 120.400 -0.058 0.000 2.365 89 K HA -0.062 4.259 4.320 0.001 0.000 0.197 89 K C 1.478 178.062 176.600 -0.027 0.000 1.042 89 K CA 0.313 56.599 56.287 -0.003 0.000 0.987 89 K CB 0.179 32.723 32.500 0.073 0.000 0.779 89 K HN 0.309 nan 8.250 nan 0.000 0.484 90 E N 2.255 122.430 120.200 -0.041 0.000 2.097 90 E HA -0.156 4.194 4.350 0.001 0.000 0.196 90 E C 0.845 177.425 176.600 -0.034 0.000 1.000 90 E CA 1.463 57.841 56.400 -0.037 0.000 0.804 90 E CB 0.142 29.821 29.700 -0.035 0.000 0.740 90 E HN 0.147 nan 8.360 nan 0.000 0.454 91 K N -1.386 118.990 120.400 -0.039 0.000 2.514 91 K HA 0.314 4.635 4.320 0.001 0.000 0.207 91 K C 0.462 177.043 176.600 -0.033 0.000 1.035 91 K CA 0.480 56.747 56.287 -0.034 0.000 1.113 91 K CB 0.930 33.409 32.500 -0.036 0.000 0.846 91 K HN 0.259 nan 8.250 nan 0.000 0.491 92 G N 0.634 109.415 108.800 -0.030 0.000 2.148 92 G HA2 -0.206 3.754 3.960 0.001 0.000 0.203 92 G HA3 -0.206 3.754 3.960 0.001 0.000 0.203 92 G C 0.501 175.388 174.900 -0.021 0.000 0.993 92 G CA -0.301 44.785 45.100 -0.023 0.000 0.661 92 G HN 0.481 nan 8.290 nan 0.000 0.518 93 G N 0.025 108.805 108.800 -0.034 0.000 2.636 93 G HA2 0.480 4.441 3.960 0.001 0.000 0.246 93 G HA3 0.480 4.441 3.960 0.001 0.000 0.246 93 G C 0.517 175.421 174.900 0.007 0.000 1.216 93 G CA 0.891 45.968 45.100 -0.037 0.000 0.854 93 G HN 1.282 nan 8.290 nan 0.000 0.572 94 S N 0.330 116.042 115.700 0.020 0.000 2.448 94 S HA 0.104 4.574 4.470 0.001 0.000 0.279 94 S C 1.032 175.701 174.600 0.115 0.000 1.195 94 S CA -0.637 57.612 58.200 0.081 0.000 1.051 94 S CB -0.037 63.214 63.200 0.085 0.000 0.948 94 S HN 0.465 nan 8.310 nan 0.000 0.493 95 F N 6.090 126.047 119.950 0.011 0.000 2.216 95 F HA -0.064 4.464 4.527 0.001 0.000 0.300 95 F C 1.536 177.365 175.800 0.049 0.000 1.085 95 F CA 1.514 59.511 58.000 -0.005 0.000 1.326 95 F CB -0.455 38.540 39.000 -0.009 0.000 1.027 95 F HN 0.886 nan 8.300 nan 0.000 0.497 96 Y N 0.450 120.796 120.300 0.077 0.000 2.097 96 Y HA -0.269 4.282 4.550 0.001 0.000 0.282 96 Y C 2.111 177.974 175.900 -0.062 0.000 1.152 96 Y CA 2.184 60.287 58.100 0.005 0.000 1.136 96 Y CB -0.500 37.983 38.460 0.039 0.000 0.975 96 Y HN 0.046 nan 8.280 nan 0.000 0.498 97 L N -0.257 121.025 121.223 0.099 0.000 2.056 97 L HA -0.235 4.105 4.340 0.001 0.000 0.207 97 L C 2.621 179.437 176.870 -0.090 0.000 1.078 97 L CA 1.722 56.567 54.840 0.008 0.000 0.749 97 L CB -0.718 41.370 42.059 0.048 0.000 0.901 97 L HN 0.290 nan 8.230 nan 0.000 0.433 98 Q N -0.130 119.579 119.800 -0.152 0.000 2.135 98 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 98 Q C 2.308 178.224 176.000 -0.141 0.000 0.981 98 Q CA 1.959 57.643 55.803 -0.198 0.000 0.856 98 Q CB 0.093 28.601 28.738 -0.384 0.000 0.902 98 Q HN 0.415 nan 8.270 nan 0.000 0.425 99 S N 0.454 115.934 115.700 -0.366 0.000 2.359 99 S HA -0.132 4.338 4.470 0.001 0.000 0.224 99 S C 1.721 176.253 174.600 -0.113 0.000 1.035 99 S CA 1.158 59.160 58.200 -0.329 0.000 1.018 99 S CB -0.080 62.823 63.200 -0.495 0.000 0.876 99 S HN 0.309 nan 8.310 nan 0.000 0.448 100 K N 1.038 121.337 120.400 -0.168 0.000 2.057 100 K HA 0.003 4.324 4.320 0.001 0.000 0.207 100 K C 2.147 178.770 176.600 0.037 0.000 1.049 100 K CA 0.821 57.051 56.287 -0.094 0.000 0.931 100 K CB -1.021 31.406 32.500 -0.121 0.000 0.714 100 K HN 0.281 nan 8.250 nan 0.000 0.440 101 V N 0.719 120.690 119.914 0.094 0.000 2.295 101 V HA -0.263 3.858 4.120 0.001 0.000 0.246 101 V C 2.249 178.547 176.094 0.340 0.000 1.049 101 V CA 1.729 64.147 62.300 0.196 0.000 1.024 101 V CB -0.609 31.328 31.823 0.190 0.000 0.648 101 V HN 0.207 nan 8.190 nan 0.000 0.447 102 Y N 1.144 121.605 120.300 0.268 0.000 2.145 102 Y HA -0.222 4.328 4.550 0.001 0.000 0.286 102 Y C 2.755 178.684 175.900 0.049 0.000 1.145 102 Y CA 1.704 59.948 58.100 0.239 0.000 1.148 102 Y CB -0.108 38.499 38.460 0.245 0.000 0.981 102 Y HN 0.052 nan 8.280 nan 0.000 0.507 103 R N 0.366 120.985 120.500 0.200 0.000 2.096 103 R HA -0.122 4.218 4.340 0.001 0.000 0.235 103 R C 2.443 178.728 176.300 -0.025 0.000 1.127 103 R CA 1.174 57.300 56.100 0.043 0.000 0.968 103 R CB -1.440 28.884 30.300 0.040 0.000 0.861 103 R HN 0.503 nan 8.270 nan 0.000 0.440 104 A N 1.296 124.127 122.820 0.018 0.000 1.873 104 A HA -0.031 4.290 4.320 0.001 0.000 0.215 104 A C 2.431 180.001 177.584 -0.022 0.000 1.186 104 A CA 1.785 53.829 52.037 0.011 0.000 0.616 104 A CB -0.668 18.358 19.000 0.044 0.000 0.823 104 A HN 0.327 nan 8.150 nan 0.000 0.442 105 A N -0.335 122.468 122.820 -0.028 0.000 1.908 105 A HA -0.230 4.091 4.320 0.001 0.000 0.218 105 A C 2.040 179.459 177.584 -0.275 0.000 1.181 105 A CA 1.942 53.879 52.037 -0.166 0.000 0.627 105 A CB -0.642 18.138 19.000 -0.366 0.000 0.818 105 A HN 0.682 nan 8.150 nan 0.000 0.445 106 E N -0.657 119.333 120.200 -0.351 0.000 2.058 106 E HA -0.298 4.052 4.350 0.001 0.000 0.194 106 E C 2.260 178.783 176.600 -0.128 0.000 0.997 106 E CA 1.571 57.774 56.400 -0.328 0.000 0.801 106 E CB -0.093 29.384 29.700 -0.371 0.000 0.746 106 E HN 0.436 nan 8.360 nan 0.000 0.450 107 R N 0.627 121.075 120.500 -0.087 0.000 2.080 107 R HA -0.101 4.240 4.340 0.001 0.000 0.236 107 R C 2.343 178.678 176.300 0.058 0.000 1.137 107 R CA 1.610 57.706 56.100 -0.007 0.000 0.943 107 R CB -0.629 29.664 30.300 -0.012 0.000 0.846 107 R HN 0.270 nan 8.270 nan 0.000 0.431 108 L N -0.061 121.164 121.223 0.004 0.000 2.156 108 L HA -0.050 4.290 4.340 0.001 0.000 0.208 108 L C 2.266 179.133 176.870 -0.004 0.000 1.095 108 L CA 1.319 56.164 54.840 0.008 0.000 0.770 108 L CB -0.355 41.699 42.059 -0.009 0.000 0.914 108 L HN 0.187 nan 8.230 nan 0.000 0.439 109 K N -0.537 119.842 120.400 -0.036 0.000 2.097 109 K HA -0.199 4.122 4.320 0.001 0.000 0.205 109 K C 2.000 178.599 176.600 -0.003 0.000 1.050 109 K CA 1.306 57.556 56.287 -0.061 0.000 0.938 109 K CB -0.226 32.190 32.500 -0.139 0.000 0.718 109 K HN 0.423 nan 8.250 nan 0.000 0.442 110 W N 2.470 123.698 121.300 -0.119 0.000 2.355 110 W HA -0.216 4.444 4.660 0.001 0.000 0.309 110 W C 1.620 178.098 176.519 -0.068 0.000 1.206 110 W CA 1.680 58.970 57.345 -0.091 0.000 1.284 110 W CB -0.027 29.382 29.460 -0.086 0.000 1.145 110 W HN 0.075 nan 8.180 nan 0.000 0.502 111 E N 0.895 121.126 120.200 0.051 0.000 2.085 111 E HA -0.221 4.130 4.350 0.001 0.000 0.194 111 E C 2.110 178.630 176.600 -0.133 0.000 0.994 111 E CA 1.535 57.912 56.400 -0.038 0.000 0.801 111 E CB -0.789 28.939 29.700 0.046 0.000 0.743 111 E HN 0.096 nan 8.360 nan 0.000 0.453 112 L N 0.033 121.192 121.223 -0.107 0.000 2.141 112 L HA 0.040 4.380 4.340 0.001 0.000 0.209 112 L C 2.216 178.989 176.870 -0.161 0.000 1.094 112 L CA 1.782 56.555 54.840 -0.112 0.000 0.763 112 L CB -1.423 40.587 42.059 -0.081 0.000 0.908 112 L HN 0.226 nan 8.230 nan 0.000 0.437 113 A N -1.458 121.223 122.820 -0.231 0.000 1.968 113 A HA -0.152 4.168 4.320 0.001 0.000 0.217 113 A C 2.125 179.505 177.584 -0.340 0.000 1.169 113 A CA 0.866 52.737 52.037 -0.277 0.000 0.638 113 A CB -0.174 18.631 19.000 -0.325 0.000 0.812 113 A HN 0.394 nan 8.150 nan 0.000 0.446 114 Q N 0.134 119.668 119.800 -0.444 0.000 2.016 114 Q HA -0.089 4.251 4.340 0.001 0.000 0.200 114 Q C 2.111 177.985 176.000 -0.210 0.000 0.978 114 Q CA 1.463 57.038 55.803 -0.381 0.000 0.833 114 Q CB -0.591 27.903 28.738 -0.407 0.000 0.895 114 Q HN 0.687 nan 8.270 nan 0.000 0.427 115 R N 0.721 121.122 120.500 -0.164 0.000 2.170 115 R HA -0.191 4.150 4.340 0.001 0.000 0.242 115 R C 2.139 178.382 176.300 -0.096 0.000 1.145 115 R CA 1.475 57.512 56.100 -0.105 0.000 0.984 115 R CB -0.136 30.115 30.300 -0.082 0.000 0.869 115 R HN 0.437 nan 8.270 nan 0.000 0.455 116 E N 0.977 121.109 120.200 -0.114 0.000 2.158 116 E HA -0.060 4.291 4.350 0.001 0.000 0.191 116 E C 0.779 177.320 176.600 -0.098 0.000 0.982 116 E CA 0.538 56.879 56.400 -0.098 0.000 0.823 116 E CB 0.303 29.942 29.700 -0.102 0.000 0.766 116 E HN 0.069 nan 8.360 nan 0.000 0.468 117 K N 0.000 120.325 120.400 -0.125 0.000 0.000 117 K HA 0.000 4.321 4.320 0.001 0.000 0.000 117 K CA 0.000 56.219 56.287 -0.114 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