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_B 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 0.000 176.287 176.300 -0.022 0.000 1.140 53 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 53 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 54 T N -0.545 114.004 114.554 -0.008 0.000 2.828 54 T HA 0.330 4.679 4.350 -0.003 0.000 0.290 54 T C 0.942 175.647 174.700 0.008 0.000 1.019 54 T CA -0.946 61.155 62.100 0.001 0.000 1.031 54 T CB 1.086 69.958 68.868 0.006 0.000 1.001 54 T HN 0.760 nan 8.240 nan 0.000 0.531 55 L N 0.447 121.680 121.223 0.017 0.000 2.017 55 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 55 L C 1.894 178.775 176.870 0.018 0.000 1.073 55 L CA 2.224 57.078 54.840 0.023 0.000 0.745 55 L CB -1.078 40.998 42.059 0.029 0.000 0.894 55 L HN 0.725 nan 8.230 nan 0.000 0.432 56 D N -0.141 120.268 120.400 0.016 0.000 2.092 56 D HA -0.265 4.374 4.640 -0.003 0.000 0.193 56 D C 2.038 178.348 176.300 0.017 0.000 0.994 56 D CA 1.532 55.542 54.000 0.016 0.000 0.828 56 D CB -0.108 40.700 40.800 0.014 0.000 0.963 56 D HN 0.461 nan 8.370 nan 0.000 0.450 57 E N 0.294 120.503 120.200 0.015 0.000 2.153 57 E HA -0.120 4.228 4.350 -0.003 0.000 0.194 57 E C 1.887 178.497 176.600 0.017 0.000 0.988 57 E CA 0.844 57.254 56.400 0.016 0.000 0.811 57 E CB 0.155 29.863 29.700 0.013 0.000 0.746 57 E HN 0.018 nan 8.360 nan 0.000 0.466 58 S N -0.258 115.451 115.700 0.015 0.000 2.383 58 S HA -0.155 4.313 4.470 -0.003 0.000 0.227 58 S C 2.028 176.644 174.600 0.026 0.000 1.026 58 S CA 0.999 59.210 58.200 0.017 0.000 0.981 58 S CB -0.237 62.969 63.200 0.011 0.000 0.818 58 S HN 0.462 nan 8.310 nan 0.000 0.472 59 C N 1.369 120.683 119.300 0.024 0.000 2.446 59 C HA 0.028 4.486 4.460 -0.003 0.000 0.277 59 C C 2.664 177.672 174.990 0.030 0.000 1.275 59 C CA 0.549 59.583 59.018 0.026 0.000 1.727 59 C CB -0.843 26.910 27.740 0.021 0.000 2.010 59 C HN 0.588 nan 8.230 nan 0.000 0.486 60 K N 0.686 121.103 120.400 0.027 0.000 2.057 60 K HA -0.054 4.264 4.320 -0.003 0.000 0.206 60 K C 1.800 178.421 176.600 0.035 0.000 1.050 60 K CA 1.268 57.572 56.287 0.029 0.000 0.935 60 K CB -0.190 32.325 32.500 0.025 0.000 0.715 60 K HN 0.446 nan 8.250 nan 0.000 0.439 61 I N 1.043 121.635 120.570 0.036 0.000 2.226 61 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 61 I C 1.771 177.921 176.117 0.056 0.000 1.100 61 I CA 1.184 62.509 61.300 0.042 0.000 1.374 61 I CB -0.043 37.980 38.000 0.038 0.000 1.057 61 I HN 0.172 nan 8.210 nan 0.000 0.413 62 L N 0.120 121.380 121.223 0.061 0.000 2.591 62 L HA 0.059 4.397 4.340 -0.003 0.000 0.228 62 L C 0.678 177.589 176.870 0.068 0.000 1.133 62 L CA 0.152 55.039 54.840 0.078 0.000 0.880 62 L CB -0.613 41.497 42.059 0.085 0.000 1.033 62 L HN 0.438 nan 8.230 nan 0.000 0.450 63 N N 1.283 120.015 118.700 0.054 0.000 2.727 63 N HA -0.207 4.531 4.740 -0.003 0.000 0.251 63 N C -0.473 175.060 175.510 0.038 0.000 1.040 63 N CA -0.022 53.055 53.050 0.045 0.000 0.712 63 N CB -0.552 37.966 38.487 0.050 0.000 0.912 63 N HN 0.292 nan 8.380 nan 0.000 0.545 64 I N 1.271 121.862 120.570 0.035 0.000 2.406 64 I HA 0.192 4.360 4.170 -0.003 0.000 0.290 64 I C 0.033 176.162 176.117 0.021 0.000 0.999 64 I CA -0.482 60.835 61.300 0.028 0.000 1.124 64 I CB 1.706 39.724 38.000 0.030 0.000 1.289 64 I HN 0.160 nan 8.210 nan 0.000 0.441 65 E N 5.636 125.846 120.200 0.017 0.000 2.149 65 E HA 0.120 4.468 4.350 -0.003 0.000 0.255 65 E C 0.764 177.370 176.600 0.010 0.000 0.888 65 E CA -0.223 56.185 56.400 0.013 0.000 0.742 65 E CB 1.047 30.754 29.700 0.012 0.000 1.164 65 E HN 0.636 nan 8.360 nan 0.000 0.422 66 E N 2.427 122.632 120.200 0.009 0.000 2.114 66 E HA -0.273 4.075 4.350 -0.003 0.000 0.199 66 E C 1.471 178.073 176.600 0.004 0.000 1.008 66 E CA 2.090 58.493 56.400 0.006 0.000 0.810 66 E CB 0.102 29.806 29.700 0.006 0.000 0.739 66 E HN 0.543 nan 8.360 nan 0.000 0.456 67 S N -0.212 115.491 115.700 0.005 0.000 2.447 67 S HA -0.099 4.370 4.470 -0.003 0.000 0.233 67 S C 1.543 176.144 174.600 0.003 0.000 1.006 67 S CA 0.872 59.074 58.200 0.003 0.000 0.957 67 S CB -0.092 63.110 63.200 0.004 0.000 0.773 67 S HN 0.216 nan 8.310 nan 0.000 0.507 68 K N 0.653 121.056 120.400 0.004 0.000 2.417 68 K HA 0.272 4.591 4.320 -0.003 0.000 0.196 68 K C 1.225 177.826 176.600 0.001 0.000 1.023 68 K CA 0.357 56.646 56.287 0.003 0.000 1.122 68 K CB -0.077 32.426 32.500 0.004 0.000 0.850 68 K HN 0.551 nan 8.250 nan 0.000 0.521 69 G N 1.852 110.653 108.800 0.001 0.000 2.179 69 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.260 69 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.260 69 G C 0.399 175.299 174.900 0.000 0.000 0.977 69 G CA 0.437 45.536 45.100 -0.001 0.000 0.641 69 G HN 0.301 nan 8.290 nan 0.000 0.533 70 D N -0.235 120.167 120.400 0.004 0.000 2.350 70 D HA 0.033 4.671 4.640 -0.003 0.000 0.216 70 D C 1.604 177.908 176.300 0.006 0.000 0.968 70 D CA 0.297 54.301 54.000 0.007 0.000 0.894 70 D CB 0.093 40.900 40.800 0.012 0.000 0.909 70 D HN 0.489 nan 8.370 nan 0.000 0.520 71 L N 1.972 123.196 121.223 0.002 0.000 2.399 71 L HA 0.137 4.475 4.340 -0.003 0.000 0.257 71 L C -0.530 176.335 176.870 -0.009 0.000 1.236 71 L CA -0.227 54.612 54.840 -0.001 0.000 1.144 71 L CB -0.567 41.491 42.059 -0.001 0.000 1.379 71 L HN -0.002 nan 8.230 nan 0.000 0.414 72 N N 1.373 120.069 118.700 -0.007 0.000 2.484 72 N HA 0.202 4.940 4.740 -0.003 0.000 0.269 72 N C 0.171 175.674 175.510 -0.012 0.000 1.237 72 N CA -0.875 52.167 53.050 -0.013 0.000 0.838 72 N CB 0.931 39.412 38.487 -0.010 0.000 1.593 72 N HN 0.028 nan 8.380 nan 0.000 0.485 73 M N 0.592 120.180 119.600 -0.020 0.000 2.117 73 M HA -0.012 4.467 4.480 -0.003 0.000 0.262 73 M C 1.208 177.503 176.300 -0.009 0.000 1.065 73 M CA 1.820 57.106 55.300 -0.024 0.000 1.114 73 M CB -0.799 31.782 32.600 -0.033 0.000 1.361 73 M HN 0.877 nan 8.290 nan 0.000 0.408 74 D N -0.511 119.887 120.400 -0.003 0.000 2.097 74 D HA -0.194 4.444 4.640 -0.003 0.000 0.195 74 D C 2.006 178.318 176.300 0.020 0.000 0.989 74 D CA 1.527 55.532 54.000 0.007 0.000 0.827 74 D CB -0.066 40.736 40.800 0.004 0.000 0.966 74 D HN 0.386 nan 8.370 nan 0.000 0.456 75 K N -0.266 120.144 120.400 0.017 0.000 2.057 75 K HA -0.044 4.275 4.320 -0.003 0.000 0.206 75 K C 2.266 178.893 176.600 0.044 0.000 1.050 75 K CA 0.980 57.283 56.287 0.026 0.000 0.935 75 K CB -0.180 32.331 32.500 0.019 0.000 0.715 75 K HN 0.176 nan 8.250 nan 0.000 0.439 76 I N 1.439 122.029 120.570 0.034 0.000 2.208 76 I HA -0.337 3.832 4.170 -0.003 0.000 0.245 76 I C 1.924 178.095 176.117 0.090 0.000 1.097 76 I CA 1.074 62.403 61.300 0.048 0.000 1.363 76 I CB -0.374 37.630 38.000 0.006 0.000 1.051 76 I HN 0.267 nan 8.210 nan 0.000 0.413 77 N N 1.046 119.785 118.700 0.065 0.000 2.120 77 N HA -0.162 4.576 4.740 -0.003 0.000 0.188 77 N C 1.536 177.145 175.510 0.166 0.000 1.024 77 N CA 1.552 54.661 53.050 0.098 0.000 0.852 77 N CB -0.578 37.938 38.487 0.049 0.000 1.003 77 N HN 0.474 nan 8.380 nan 0.000 0.424 78 N N 0.202 118.971 118.700 0.116 0.000 2.171 78 N HA 0.004 4.742 4.740 -0.003 0.000 0.184 78 N C 1.680 177.280 175.510 0.150 0.000 1.021 78 N CA 0.469 53.587 53.050 0.114 0.000 0.854 78 N CB 0.159 38.683 38.487 0.062 0.000 0.994 78 N HN 0.114 nan 8.380 nan 0.000 0.426 79 R N 0.644 121.232 120.500 0.147 0.000 2.081 79 R HA -0.115 4.223 4.340 -0.003 0.000 0.235 79 R C 1.992 178.412 176.300 0.199 0.000 1.131 79 R CA 0.898 57.101 56.100 0.173 0.000 0.960 79 R CB -1.037 29.345 30.300 0.137 0.000 0.856 79 R HN 0.306 nan 8.270 nan 0.000 0.436 80 F N 2.796 122.792 119.950 0.077 0.000 2.069 80 F HA -0.218 4.307 4.527 -0.003 0.000 0.298 80 F C 1.937 177.811 175.800 0.122 0.000 1.113 80 F CA 1.545 59.581 58.000 0.061 0.000 1.214 80 F CB -0.481 38.497 39.000 -0.037 0.000 0.978 80 F HN -0.044 nan 8.300 nan 0.000 0.474 81 N N -0.534 118.168 118.700 0.004 0.000 2.149 81 N HA -0.254 4.484 4.740 -0.003 0.000 0.188 81 N C 1.780 177.275 175.510 -0.024 0.000 1.019 81 N CA 1.700 54.716 53.050 -0.056 0.000 0.857 81 N CB -0.898 37.667 38.487 0.130 0.000 0.997 81 N HN 0.516 nan 8.380 nan 0.000 0.426 82 Y N 1.181 121.446 120.300 -0.058 0.000 2.153 82 Y HA 0.043 4.592 4.550 -0.002 0.000 0.289 82 Y C 2.133 178.002 175.900 -0.052 0.000 1.127 82 Y CA 1.232 59.311 58.100 -0.034 0.000 1.131 82 Y CB -0.524 37.932 38.460 -0.007 0.000 0.995 82 Y HN -0.051 nan 8.280 nan 0.000 0.505 83 L N -1.181 119.909 121.223 -0.221 0.000 2.217 83 L HA -0.143 4.195 4.340 -0.003 0.000 0.211 83 L C 2.210 178.941 176.870 -0.231 0.000 1.107 83 L CA 0.948 55.628 54.840 -0.267 0.000 0.783 83 L CB -0.620 41.408 42.059 -0.052 0.000 0.919 83 L HN 0.234 nan 8.230 nan 0.000 0.442 84 F N 0.994 120.670 119.950 -0.458 0.000 2.146 84 F HA -0.209 4.316 4.527 -0.003 0.000 0.298 84 F C 2.539 178.152 175.800 -0.312 0.000 1.096 84 F CA 1.820 59.531 58.000 -0.481 0.000 1.275 84 F CB -0.005 38.378 39.000 -1.028 0.000 1.008 84 F HN 0.064 nan 8.300 nan 0.000 0.480 85 E N -0.483 119.576 120.200 -0.235 0.000 2.072 85 E HA -0.143 4.206 4.350 -0.003 0.000 0.190 85 E C 2.231 178.673 176.600 -0.263 0.000 0.982 85 E CA 1.112 57.379 56.400 -0.222 0.000 0.803 85 E CB -0.176 29.467 29.700 -0.095 0.000 0.755 85 E HN 0.254 nan 8.360 nan 0.000 0.453 86 V N 1.302 121.016 119.914 -0.334 0.000 2.594 86 V HA -0.206 3.912 4.120 -0.003 0.000 0.253 86 V C 1.013 176.969 176.094 -0.230 0.000 1.069 86 V CA 1.896 64.010 62.300 -0.311 0.000 1.082 86 V CB -0.465 31.046 31.823 -0.521 0.000 0.680 86 V HN 0.296 nan 8.190 nan 0.000 0.469 87 N N -0.692 117.855 118.700 -0.255 0.000 2.230 87 N HA 0.071 4.810 4.740 -0.003 0.000 0.202 87 N C 0.098 175.471 175.510 -0.228 0.000 1.119 87 N CA -0.152 52.775 53.050 -0.206 0.000 0.851 87 N CB 0.304 38.678 38.487 -0.187 0.000 0.990 87 N HN 0.489 nan 8.380 nan 0.000 0.497 88 D N 0.819 121.054 120.400 -0.276 0.000 2.382 88 D HA -0.015 4.624 4.640 -0.003 0.000 0.245 88 D C 1.215 177.439 176.300 -0.127 0.000 1.120 88 D CA -0.028 53.807 54.000 -0.276 0.000 0.890 88 D CB 0.878 41.505 40.800 -0.287 0.000 1.201 88 D HN 0.169 nan 8.370 nan 0.000 0.433 89 K N 2.117 122.482 120.400 -0.058 0.000 2.366 89 K HA -0.093 4.225 4.320 -0.003 0.000 0.198 89 K C 1.462 178.044 176.600 -0.029 0.000 1.044 89 K CA 0.539 56.822 56.287 -0.007 0.000 0.973 89 K CB 0.154 32.693 32.500 0.064 0.000 0.767 89 K HN 0.322 nan 8.250 nan 0.000 0.475 90 E N 2.112 122.287 120.200 -0.041 0.000 2.085 90 E HA -0.132 4.216 4.350 -0.003 0.000 0.194 90 E C 0.424 177.005 176.600 -0.032 0.000 0.994 90 E CA 1.334 57.714 56.400 -0.035 0.000 0.801 90 E CB 0.172 29.853 29.700 -0.032 0.000 0.743 90 E HN 0.142 nan 8.360 nan 0.000 0.453 91 K N -0.732 119.646 120.400 -0.037 0.000 3.109 91 K HA 0.320 4.639 4.320 -0.003 0.000 0.214 91 K C 0.333 176.914 176.600 -0.032 0.000 1.196 91 K CA 0.373 56.641 56.287 -0.032 0.000 1.115 91 K CB 0.559 33.040 32.500 -0.032 0.000 1.103 91 K HN 0.293 nan 8.250 nan 0.000 0.467 92 G N 0.261 109.045 108.800 -0.027 0.000 2.157 92 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.248 92 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.248 92 G C 0.505 175.394 174.900 -0.020 0.000 0.979 92 G CA -0.101 44.986 45.100 -0.021 0.000 0.650 92 G HN 0.579 nan 8.290 nan 0.000 0.529 93 G N -0.174 108.608 108.800 -0.030 0.000 2.539 93 G HA2 0.518 4.476 3.960 -0.003 0.000 0.258 93 G HA3 0.518 4.476 3.960 -0.003 0.000 0.258 93 G C 0.390 175.292 174.900 0.003 0.000 1.202 93 G CA 0.844 45.922 45.100 -0.036 0.000 0.851 93 G HN 1.165 nan 8.290 nan 0.000 0.556 94 S N 0.480 116.188 115.700 0.013 0.000 2.455 94 S HA 0.089 4.557 4.470 -0.003 0.000 0.278 94 S C 1.015 175.670 174.600 0.092 0.000 1.216 94 S CA -0.631 57.611 58.200 0.071 0.000 1.055 94 S CB -0.026 63.220 63.200 0.077 0.000 0.939 94 S HN 0.467 nan 8.310 nan 0.000 0.494 95 F N 6.283 126.234 119.950 0.002 0.000 2.234 95 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 95 F C 1.552 177.369 175.800 0.028 0.000 1.087 95 F CA 1.502 59.494 58.000 -0.013 0.000 1.340 95 F CB -0.483 38.510 39.000 -0.013 0.000 1.031 95 F HN 0.878 nan 8.300 nan 0.000 0.500 96 Y N 0.663 120.971 120.300 0.013 0.000 2.097 96 Y HA -0.266 4.282 4.550 -0.003 0.000 0.282 96 Y C 2.125 177.972 175.900 -0.089 0.000 1.152 96 Y CA 2.243 60.316 58.100 -0.045 0.000 1.136 96 Y CB -0.604 37.869 38.460 0.022 0.000 0.975 96 Y HN 0.052 nan 8.280 nan 0.000 0.498 97 L N 0.001 121.258 121.223 0.056 0.000 2.083 97 L HA -0.268 4.070 4.340 -0.003 0.000 0.209 97 L C 2.642 179.438 176.870 -0.123 0.000 1.083 97 L CA 1.875 56.691 54.840 -0.040 0.000 0.752 97 L CB -0.708 41.362 42.059 0.018 0.000 0.899 97 L HN 0.340 nan 8.230 nan 0.000 0.433 98 Q N -0.160 119.532 119.800 -0.181 0.000 2.124 98 Q HA -0.182 4.156 4.340 -0.003 0.000 0.202 98 Q C 2.278 178.194 176.000 -0.141 0.000 0.977 98 Q CA 1.836 57.512 55.803 -0.212 0.000 0.850 98 Q CB 0.113 28.633 28.738 -0.364 0.000 0.901 98 Q HN 0.440 nan 8.270 nan 0.000 0.429 99 S N 0.673 116.152 115.700 -0.368 0.000 2.368 99 S HA -0.112 4.356 4.470 -0.003 0.000 0.225 99 S C 1.707 176.243 174.600 -0.106 0.000 1.030 99 S CA 1.067 59.079 58.200 -0.314 0.000 0.999 99 S CB -0.076 62.815 63.200 -0.515 0.000 0.844 99 S HN 0.310 nan 8.310 nan 0.000 0.459 100 K N 1.118 121.405 120.400 -0.189 0.000 2.103 100 K HA 0.003 4.321 4.320 -0.003 0.000 0.207 100 K C 2.122 178.739 176.600 0.028 0.000 1.048 100 K CA 0.839 57.057 56.287 -0.115 0.000 0.930 100 K CB -0.936 31.470 32.500 -0.157 0.000 0.716 100 K HN 0.297 nan 8.250 nan 0.000 0.444 101 V N 0.506 120.476 119.914 0.093 0.000 2.323 101 V HA -0.233 3.886 4.120 -0.003 0.000 0.244 101 V C 2.212 178.526 176.094 0.365 0.000 1.041 101 V CA 1.476 63.902 62.300 0.210 0.000 1.025 101 V CB -0.627 31.318 31.823 0.203 0.000 0.656 101 V HN 0.187 nan 8.190 nan 0.000 0.451 102 Y N 1.257 121.731 120.300 0.291 0.000 2.128 102 Y HA -0.249 4.300 4.550 -0.002 0.000 0.284 102 Y C 2.761 178.682 175.900 0.035 0.000 1.154 102 Y CA 1.797 60.049 58.100 0.253 0.000 1.149 102 Y CB -0.073 38.530 38.460 0.238 0.000 0.976 102 Y HN 0.037 nan 8.280 nan 0.000 0.505 103 R N 0.297 120.889 120.500 0.153 0.000 2.092 103 R HA -0.068 4.270 4.340 -0.003 0.000 0.231 103 R C 2.479 178.752 176.300 -0.045 0.000 1.119 103 R CA 1.086 57.196 56.100 0.016 0.000 0.970 103 R CB -1.408 28.911 30.300 0.032 0.000 0.864 103 R HN 0.501 nan 8.270 nan 0.000 0.440 104 A N 1.263 124.084 122.820 0.001 0.000 1.902 104 A HA -0.093 4.225 4.320 -0.003 0.000 0.217 104 A C 2.378 179.941 177.584 -0.035 0.000 1.181 104 A CA 1.968 54.006 52.037 0.001 0.000 0.623 104 A CB -0.589 18.436 19.000 0.042 0.000 0.818 104 A HN 0.338 nan 8.150 nan 0.000 0.443 105 A N -0.531 122.248 122.820 -0.068 0.000 1.930 105 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 105 A C 2.032 179.445 177.584 -0.285 0.000 1.175 105 A CA 1.701 53.622 52.037 -0.194 0.000 0.627 105 A CB -0.508 18.252 19.000 -0.400 0.000 0.815 105 A HN 0.686 nan 8.150 nan 0.000 0.443 106 E N -0.317 119.667 120.200 -0.360 0.000 2.077 106 E HA -0.281 4.068 4.350 -0.003 0.000 0.193 106 E C 2.229 178.762 176.600 -0.112 0.000 0.989 106 E CA 1.531 57.734 56.400 -0.329 0.000 0.800 106 E CB -0.097 29.357 29.700 -0.410 0.000 0.746 106 E HN 0.459 nan 8.360 nan 0.000 0.452 107 R N 0.703 121.154 120.500 -0.081 0.000 2.066 107 R HA -0.064 4.274 4.340 -0.003 0.000 0.232 107 R C 2.340 178.684 176.300 0.074 0.000 1.131 107 R CA 1.454 57.557 56.100 0.006 0.000 0.955 107 R CB -0.656 29.632 30.300 -0.019 0.000 0.851 107 R HN 0.270 nan 8.270 nan 0.000 0.432 108 L N 0.200 121.429 121.223 0.010 0.000 2.141 108 L HA -0.092 4.246 4.340 -0.003 0.000 0.209 108 L C 2.276 179.142 176.870 -0.008 0.000 1.094 108 L CA 1.558 56.404 54.840 0.010 0.000 0.763 108 L CB -0.341 41.712 42.059 -0.010 0.000 0.908 108 L HN 0.204 nan 8.230 nan 0.000 0.437 109 K N -0.699 119.677 120.400 -0.040 0.000 2.097 109 K HA -0.201 4.117 4.320 -0.003 0.000 0.205 109 K C 1.977 178.559 176.600 -0.029 0.000 1.050 109 K CA 1.324 57.570 56.287 -0.068 0.000 0.938 109 K CB -0.289 32.129 32.500 -0.136 0.000 0.718 109 K HN 0.414 nan 8.250 nan 0.000 0.442 110 W N 2.674 123.902 121.300 -0.119 0.000 2.333 110 W HA -0.261 4.398 4.660 -0.002 0.000 0.316 110 W C 1.686 178.164 176.519 -0.068 0.000 1.215 110 W CA 1.969 59.260 57.345 -0.091 0.000 1.278 110 W CB -0.192 29.215 29.460 -0.088 0.000 1.154 110 W HN 0.105 nan 8.180 nan 0.000 0.486 111 E N 0.754 120.959 120.200 0.007 0.000 2.058 111 E HA -0.239 4.110 4.350 -0.003 0.000 0.194 111 E C 2.166 178.671 176.600 -0.158 0.000 0.997 111 E CA 1.895 58.256 56.400 -0.066 0.000 0.801 111 E CB -0.744 28.988 29.700 0.052 0.000 0.746 111 E HN 0.130 nan 8.360 nan 0.000 0.450 112 L N 0.255 121.404 121.223 -0.123 0.000 2.093 112 L HA 0.008 4.346 4.340 -0.003 0.000 0.208 112 L C 2.272 179.037 176.870 -0.176 0.000 1.085 112 L CA 1.835 56.601 54.840 -0.123 0.000 0.755 112 L CB -1.198 40.808 42.059 -0.088 0.000 0.904 112 L HN 0.256 nan 8.230 nan 0.000 0.435 113 A N -1.529 121.145 122.820 -0.244 0.000 2.019 113 A HA -0.184 4.134 4.320 -0.003 0.000 0.219 113 A C 2.165 179.524 177.584 -0.374 0.000 1.164 113 A CA 1.118 52.977 52.037 -0.296 0.000 0.644 113 A CB -0.246 18.556 19.000 -0.329 0.000 0.805 113 A HN 0.401 nan 8.150 nan 0.000 0.449 114 Q N -0.160 119.359 119.800 -0.467 0.000 2.033 114 Q HA -0.026 4.312 4.340 -0.003 0.000 0.196 114 Q C 2.176 178.042 176.000 -0.222 0.000 0.970 114 Q CA 1.340 56.901 55.803 -0.403 0.000 0.828 114 Q CB -0.519 27.976 28.738 -0.406 0.000 0.895 114 Q HN 0.693 nan 8.270 nan 0.000 0.440 115 R N 0.705 121.101 120.500 -0.174 0.000 2.117 115 R HA -0.166 4.172 4.340 -0.003 0.000 0.243 115 R C 2.185 178.425 176.300 -0.100 0.000 1.143 115 R CA 1.349 57.383 56.100 -0.110 0.000 0.968 115 R CB -0.147 30.102 30.300 -0.086 0.000 0.863 115 R HN 0.414 nan 8.270 nan 0.000 0.444 116 E N 0.458 120.588 120.200 -0.116 0.000 2.077 116 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 116 E C 0.233 176.777 176.600 -0.093 0.000 0.989 116 E CA 1.038 57.380 56.400 -0.097 0.000 0.800 116 E CB 0.340 29.979 29.700 -0.102 0.000 0.746 116 E HN 0.028 nan 8.360 nan 0.000 0.452 117 K N 0.000 120.330 120.400 -0.117 0.000 0.000 117 K HA 0.000 4.318 4.320 -0.003 0.000 0.000 117 K CA 0.000 56.227 56.287 -0.100 0.000 0.000 117 K CB 0.000 32.458 32.500 -0.069 0.000 0.000 117 K HN 0.000 nan 8.250 nan 0.000 0.000