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_N 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 0.000 176.329 176.300 0.048 0.000 1.140 53 M CA 0.000 55.340 55.300 0.067 0.000 0.988 53 M CB 0.000 32.632 32.600 0.053 0.000 1.302 54 T N 0.085 114.655 114.554 0.026 0.000 2.897 54 T HA 0.297 4.646 4.350 -0.001 0.000 0.294 54 T C 1.143 175.844 174.700 0.001 0.000 1.004 54 T CA -0.860 61.242 62.100 0.004 0.000 1.106 54 T CB 1.189 70.058 68.868 0.002 0.000 0.949 54 T HN 0.720 nan 8.240 nan 0.000 0.520 55 L N 1.144 122.354 121.223 -0.022 0.000 2.034 55 L HA -0.230 4.109 4.340 -0.001 0.000 0.217 55 L C 2.098 178.963 176.870 -0.009 0.000 1.077 55 L CA 2.826 57.651 54.840 -0.024 0.000 0.769 55 L CB -0.895 41.136 42.059 -0.047 0.000 0.890 55 L HN 0.986 nan 8.230 nan 0.000 0.435 56 D N -0.951 119.444 120.400 -0.008 0.000 2.144 56 D HA -0.234 4.405 4.640 -0.001 0.000 0.200 56 D C 2.151 178.457 176.300 0.009 0.000 0.978 56 D CA 1.209 55.209 54.000 -0.000 0.000 0.833 56 D CB 0.130 40.929 40.800 -0.002 0.000 0.961 56 D HN 0.397 nan 8.370 nan 0.000 0.470 57 E N -0.423 119.785 120.200 0.013 0.000 2.031 57 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 57 E C 2.014 178.629 176.600 0.025 0.000 0.994 57 E CA 1.006 57.418 56.400 0.021 0.000 0.800 57 E CB 0.014 29.728 29.700 0.025 0.000 0.752 57 E HN 0.137 nan 8.360 nan 0.000 0.447 58 S N 0.018 115.733 115.700 0.025 0.000 2.365 58 S HA -0.232 4.237 4.470 -0.001 0.000 0.225 58 S C 2.113 176.731 174.600 0.030 0.000 1.039 58 S CA 1.286 59.504 58.200 0.030 0.000 1.033 58 S CB -0.460 62.757 63.200 0.027 0.000 0.887 58 S HN 0.460 nan 8.310 nan 0.000 0.447 59 C N 1.282 120.595 119.300 0.022 0.000 2.429 59 C HA -0.033 4.427 4.460 -0.001 0.000 0.277 59 C C 2.600 177.606 174.990 0.026 0.000 1.262 59 C CA 0.602 59.633 59.018 0.021 0.000 1.733 59 C CB -0.987 26.760 27.740 0.011 0.000 2.010 59 C HN 0.583 nan 8.230 nan 0.000 0.483 60 K N 0.409 120.824 120.400 0.025 0.000 2.097 60 K HA -0.057 4.263 4.320 -0.001 0.000 0.206 60 K C 1.748 178.369 176.600 0.036 0.000 1.049 60 K CA 1.236 57.539 56.287 0.028 0.000 0.933 60 K CB -0.207 32.309 32.500 0.026 0.000 0.717 60 K HN 0.505 nan 8.250 nan 0.000 0.442 61 I N 0.782 121.375 120.570 0.039 0.000 2.252 61 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 61 I C 1.794 177.945 176.117 0.058 0.000 1.102 61 I CA 1.228 62.555 61.300 0.046 0.000 1.385 61 I CB 0.036 38.063 38.000 0.045 0.000 1.064 61 I HN 0.137 nan 8.210 nan 0.000 0.414 62 L N -0.279 120.980 121.223 0.060 0.000 2.607 62 L HA 0.114 4.453 4.340 -0.001 0.000 0.228 62 L C 0.635 177.543 176.870 0.064 0.000 1.123 62 L CA 0.083 54.967 54.840 0.074 0.000 0.890 62 L CB -0.365 41.741 42.059 0.078 0.000 1.103 62 L HN 0.391 nan 8.230 nan 0.000 0.468 63 N N 1.596 120.326 118.700 0.050 0.000 2.725 63 N HA -0.191 4.549 4.740 -0.001 0.000 0.251 63 N C -0.373 175.156 175.510 0.032 0.000 1.031 63 N CA -0.198 52.876 53.050 0.040 0.000 0.720 63 N CB -0.236 38.278 38.487 0.044 0.000 0.930 63 N HN 0.092 nan 8.380 nan 0.000 0.543 64 I N 2.007 122.595 120.570 0.029 0.000 2.304 64 I HA 0.127 4.296 4.170 -0.001 0.000 0.291 64 I C 0.530 176.655 176.117 0.014 0.000 1.018 64 I CA -0.069 61.244 61.300 0.021 0.000 1.260 64 I CB 1.226 39.239 38.000 0.020 0.000 1.390 64 I HN 0.230 nan 8.210 nan 0.000 0.475 65 E N 5.325 125.530 120.200 0.010 0.000 2.028 65 E HA 0.112 4.462 4.350 -0.001 0.000 0.266 65 E C 1.012 177.613 176.600 0.002 0.000 0.962 65 E CA -0.075 56.328 56.400 0.006 0.000 0.784 65 E CB 0.567 30.270 29.700 0.005 0.000 1.114 65 E HN 0.556 nan 8.360 nan 0.000 0.414 66 E N 2.586 122.786 120.200 -0.000 0.000 2.160 66 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 66 E C 1.344 177.941 176.600 -0.005 0.000 0.991 66 E CA 1.414 57.812 56.400 -0.004 0.000 0.810 66 E CB 0.136 29.831 29.700 -0.008 0.000 0.742 66 E HN 0.586 nan 8.360 nan 0.000 0.466 67 S N 0.350 116.047 115.700 -0.004 0.000 2.419 67 S HA -0.180 4.290 4.470 -0.001 0.000 0.233 67 S C 1.892 176.490 174.600 -0.003 0.000 1.016 67 S CA 1.347 59.545 58.200 -0.004 0.000 0.974 67 S CB -0.165 63.033 63.200 -0.004 0.000 0.786 67 S HN 0.078 nan 8.310 nan 0.000 0.492 68 K N 1.009 121.407 120.400 -0.002 0.000 2.504 68 K HA 0.224 4.543 4.320 -0.001 0.000 0.195 68 K C 1.303 177.902 176.600 -0.002 0.000 1.036 68 K CA 0.735 57.021 56.287 -0.002 0.000 0.984 68 K CB -0.678 31.822 32.500 -0.001 0.000 0.788 68 K HN 0.640 nan 8.250 nan 0.000 0.488 69 G N 0.208 109.007 108.800 -0.003 0.000 2.176 69 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.253 69 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.253 69 G C 0.443 175.342 174.900 -0.002 0.000 0.979 69 G CA 0.442 45.540 45.100 -0.003 0.000 0.641 69 G HN 0.408 nan 8.290 nan 0.000 0.530 70 D N -0.428 119.972 120.400 -0.000 0.000 2.310 70 D HA 0.038 4.678 4.640 -0.001 0.000 0.212 70 D C 1.474 177.776 176.300 0.003 0.000 0.965 70 D CA 0.335 54.337 54.000 0.003 0.000 0.879 70 D CB 0.057 40.861 40.800 0.006 0.000 0.921 70 D HN 0.396 nan 8.370 nan 0.000 0.510 71 L N 2.650 123.873 121.223 -0.001 0.000 2.423 71 L HA 0.219 4.559 4.340 -0.001 0.000 0.249 71 L C -0.286 176.582 176.870 -0.004 0.000 1.276 71 L CA -0.151 54.688 54.840 -0.002 0.000 1.199 71 L CB -1.469 40.586 42.059 -0.006 0.000 1.407 71 L HN 0.014 nan 8.230 nan 0.000 0.410 72 N N 1.646 120.345 118.700 -0.002 0.000 2.329 72 N HA 0.103 4.842 4.740 -0.001 0.000 0.282 72 N C 0.432 175.938 175.510 -0.005 0.000 1.198 72 N CA -0.708 52.339 53.050 -0.005 0.000 0.790 72 N CB 0.961 39.446 38.487 -0.004 0.000 1.579 72 N HN 0.094 nan 8.380 nan 0.000 0.475 73 M N 1.378 120.972 119.600 -0.010 0.000 2.073 73 M HA -0.179 4.301 4.480 -0.001 0.000 0.258 73 M C 1.442 177.736 176.300 -0.009 0.000 1.070 73 M CA 2.031 57.321 55.300 -0.016 0.000 1.103 73 M CB -1.010 31.577 32.600 -0.021 0.000 1.321 73 M HN 0.825 nan 8.290 nan 0.000 0.405 74 D N -0.652 119.746 120.400 -0.003 0.000 2.149 74 D HA -0.207 4.433 4.640 -0.001 0.000 0.198 74 D C 1.986 178.294 176.300 0.014 0.000 0.990 74 D CA 1.496 55.499 54.000 0.004 0.000 0.839 74 D CB -0.110 40.693 40.800 0.004 0.000 0.948 74 D HN 0.445 nan 8.370 nan 0.000 0.460 75 K N -0.321 120.087 120.400 0.012 0.000 2.057 75 K HA -0.020 4.300 4.320 -0.001 0.000 0.206 75 K C 2.176 178.798 176.600 0.036 0.000 1.050 75 K CA 0.874 57.172 56.287 0.020 0.000 0.935 75 K CB -0.144 32.364 32.500 0.013 0.000 0.715 75 K HN 0.158 nan 8.250 nan 0.000 0.439 76 I N 1.387 121.973 120.570 0.028 0.000 2.226 76 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 76 I C 1.855 178.014 176.117 0.071 0.000 1.100 76 I CA 0.981 62.305 61.300 0.039 0.000 1.374 76 I CB -0.374 37.628 38.000 0.003 0.000 1.057 76 I HN 0.238 nan 8.210 nan 0.000 0.413 77 N N 1.092 119.818 118.700 0.042 0.000 2.104 77 N HA -0.179 4.561 4.740 -0.001 0.000 0.190 77 N C 1.526 177.119 175.510 0.138 0.000 1.024 77 N CA 1.573 54.664 53.050 0.068 0.000 0.853 77 N CB -0.636 37.864 38.487 0.022 0.000 1.008 77 N HN 0.494 nan 8.380 nan 0.000 0.424 78 N N 0.125 118.884 118.700 0.097 0.000 2.216 78 N HA 0.002 4.741 4.740 -0.001 0.000 0.183 78 N C 1.641 177.231 175.510 0.133 0.000 1.017 78 N CA 0.393 53.502 53.050 0.099 0.000 0.861 78 N CB 0.173 38.691 38.487 0.051 0.000 0.986 78 N HN 0.068 nan 8.380 nan 0.000 0.428 79 R N 0.766 121.344 120.500 0.129 0.000 2.073 79 R HA -0.089 4.250 4.340 -0.001 0.000 0.234 79 R C 1.924 178.334 176.300 0.184 0.000 1.134 79 R CA 0.915 57.105 56.100 0.149 0.000 0.952 79 R CB -1.241 29.128 30.300 0.115 0.000 0.850 79 R HN 0.299 nan 8.270 nan 0.000 0.433 80 F N 2.108 122.090 119.950 0.053 0.000 2.069 80 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 80 F C 1.792 177.642 175.800 0.084 0.000 1.113 80 F CA 1.763 59.782 58.000 0.032 0.000 1.214 80 F CB -0.549 38.407 39.000 -0.072 0.000 0.978 80 F HN 0.079 nan 8.300 nan 0.000 0.474 81 N N -1.429 117.341 118.700 0.117 0.000 2.069 81 N HA -0.289 4.450 4.740 -0.001 0.000 0.191 81 N C 1.843 177.371 175.510 0.029 0.000 1.031 81 N CA 1.425 54.499 53.050 0.039 0.000 0.852 81 N CB -0.508 38.076 38.487 0.161 0.000 1.018 81 N HN 0.364 nan 8.380 nan 0.000 0.423 82 Y N 1.749 122.034 120.300 -0.027 0.000 2.114 82 Y HA -0.091 4.459 4.550 -0.001 0.000 0.284 82 Y C 1.963 177.836 175.900 -0.044 0.000 1.143 82 Y CA 1.319 59.408 58.100 -0.019 0.000 1.135 82 Y CB -0.484 37.974 38.460 -0.002 0.000 0.980 82 Y HN -0.003 nan 8.280 nan 0.000 0.499 83 L N -1.563 119.606 121.223 -0.091 0.000 2.093 83 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 83 L C 2.314 179.066 176.870 -0.197 0.000 1.085 83 L CA 1.241 55.974 54.840 -0.178 0.000 0.755 83 L CB -0.719 41.327 42.059 -0.022 0.000 0.904 83 L HN 0.216 nan 8.230 nan 0.000 0.435 84 F N 1.047 120.713 119.950 -0.474 0.000 2.134 84 F HA -0.245 4.282 4.527 -0.001 0.000 0.299 84 F C 2.574 178.183 175.800 -0.318 0.000 1.097 84 F CA 1.955 59.648 58.000 -0.511 0.000 1.264 84 F CB -0.052 38.319 39.000 -1.048 0.000 1.001 84 F HN 0.094 nan 8.300 nan 0.000 0.479 85 E N -0.521 119.584 120.200 -0.159 0.000 2.072 85 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 85 E C 2.229 178.690 176.600 -0.233 0.000 0.985 85 E CA 1.233 57.530 56.400 -0.172 0.000 0.801 85 E CB -0.257 29.401 29.700 -0.069 0.000 0.750 85 E HN 0.257 nan 8.360 nan 0.000 0.452 86 V N 1.286 121.019 119.914 -0.302 0.000 2.626 86 V HA -0.185 3.934 4.120 -0.001 0.000 0.252 86 V C 0.940 176.903 176.094 -0.218 0.000 1.067 86 V CA 1.884 64.007 62.300 -0.294 0.000 1.081 86 V CB -0.472 31.044 31.823 -0.512 0.000 0.686 86 V HN 0.305 nan 8.190 nan 0.000 0.468 87 N N -0.541 118.015 118.700 -0.239 0.000 2.270 87 N HA 0.058 4.798 4.740 -0.001 0.000 0.198 87 N C 0.138 175.515 175.510 -0.222 0.000 1.117 87 N CA -0.106 52.826 53.050 -0.196 0.000 0.845 87 N CB 0.215 38.596 38.487 -0.177 0.000 0.980 87 N HN 0.473 nan 8.380 nan 0.000 0.486 88 D N 1.001 121.238 120.400 -0.270 0.000 2.425 88 D HA -0.031 4.608 4.640 -0.001 0.000 0.247 88 D C 1.312 177.542 176.300 -0.117 0.000 1.147 88 D CA 0.038 53.883 54.000 -0.257 0.000 0.879 88 D CB 0.824 41.458 40.800 -0.278 0.000 1.179 88 D HN 0.187 nan 8.370 nan 0.000 0.456 89 K N 2.665 123.034 120.400 -0.053 0.000 2.211 89 K HA -0.199 4.121 4.320 -0.001 0.000 0.203 89 K C 1.498 178.083 176.600 -0.024 0.000 1.050 89 K CA 0.903 57.187 56.287 -0.004 0.000 0.945 89 K CB 0.075 32.607 32.500 0.053 0.000 0.732 89 K HN 0.370 nan 8.250 nan 0.000 0.451 90 E N 1.805 121.985 120.200 -0.034 0.000 2.070 90 E HA -0.148 4.202 4.350 -0.001 0.000 0.197 90 E C 0.846 177.429 176.600 -0.028 0.000 1.004 90 E CA 1.435 57.818 56.400 -0.029 0.000 0.805 90 E CB 0.132 29.816 29.700 -0.026 0.000 0.744 90 E HN 0.107 nan 8.360 nan 0.000 0.451 91 K N -0.879 119.500 120.400 -0.035 0.000 2.577 91 K HA 0.288 4.608 4.320 -0.001 0.000 0.210 91 K C 0.459 177.040 176.600 -0.031 0.000 1.048 91 K CA 0.492 56.761 56.287 -0.031 0.000 1.188 91 K CB 0.469 32.949 32.500 -0.033 0.000 0.910 91 K HN 0.298 nan 8.250 nan 0.000 0.483 92 G N 0.138 108.921 108.800 -0.028 0.000 2.144 92 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 92 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 92 G C 0.516 175.403 174.900 -0.022 0.000 0.988 92 G CA -0.200 44.887 45.100 -0.022 0.000 0.659 92 G HN 0.528 nan 8.290 nan 0.000 0.522 93 G N -0.180 108.600 108.800 -0.033 0.000 2.606 93 G HA2 0.507 4.466 3.960 -0.001 0.000 0.252 93 G HA3 0.507 4.466 3.960 -0.001 0.000 0.252 93 G C 0.451 175.356 174.900 0.007 0.000 1.206 93 G CA 0.800 45.879 45.100 -0.035 0.000 0.861 93 G HN 1.199 nan 8.290 nan 0.000 0.561 94 S N -0.003 115.709 115.700 0.020 0.000 2.448 94 S HA 0.111 4.581 4.470 -0.001 0.000 0.279 94 S C 0.988 175.655 174.600 0.112 0.000 1.195 94 S CA -0.639 57.610 58.200 0.081 0.000 1.051 94 S CB -0.043 63.211 63.200 0.090 0.000 0.948 94 S HN 0.460 nan 8.310 nan 0.000 0.493 95 F N 6.073 126.021 119.950 -0.004 0.000 2.269 95 F HA -0.066 4.461 4.527 -0.000 0.000 0.301 95 F C 1.540 177.358 175.800 0.031 0.000 1.082 95 F CA 1.502 59.491 58.000 -0.020 0.000 1.360 95 F CB -0.365 38.624 39.000 -0.019 0.000 1.041 95 F HN 0.884 nan 8.300 nan 0.000 0.512 96 Y N 0.531 120.889 120.300 0.098 0.000 2.128 96 Y HA -0.253 4.296 4.550 -0.001 0.000 0.284 96 Y C 2.046 177.913 175.900 -0.054 0.000 1.154 96 Y CA 2.070 60.181 58.100 0.017 0.000 1.149 96 Y CB -0.450 38.040 38.460 0.051 0.000 0.976 96 Y HN 0.053 nan 8.280 nan 0.000 0.505 97 L N -0.136 121.124 121.223 0.061 0.000 2.056 97 L HA -0.233 4.106 4.340 -0.001 0.000 0.207 97 L C 2.615 179.415 176.870 -0.116 0.000 1.078 97 L CA 1.777 56.603 54.840 -0.023 0.000 0.749 97 L CB -0.662 41.410 42.059 0.023 0.000 0.901 97 L HN 0.309 nan 8.230 nan 0.000 0.433 98 Q N -0.136 119.557 119.800 -0.178 0.000 2.119 98 Q HA -0.181 4.158 4.340 -0.001 0.000 0.201 98 Q C 2.287 178.179 176.000 -0.181 0.000 0.972 98 Q CA 1.822 57.485 55.803 -0.232 0.000 0.847 98 Q CB 0.117 28.606 28.738 -0.415 0.000 0.903 98 Q HN 0.399 nan 8.270 nan 0.000 0.433 99 S N 0.725 116.190 115.700 -0.391 0.000 2.374 99 S HA -0.146 4.324 4.470 -0.001 0.000 0.227 99 S C 1.721 176.253 174.600 -0.112 0.000 1.037 99 S CA 1.308 59.302 58.200 -0.344 0.000 1.024 99 S CB -0.112 62.796 63.200 -0.488 0.000 0.861 99 S HN 0.321 nan 8.310 nan 0.000 0.456 100 K N 0.936 121.234 120.400 -0.170 0.000 2.148 100 K HA 0.060 4.379 4.320 -0.001 0.000 0.204 100 K C 2.110 178.737 176.600 0.045 0.000 1.050 100 K CA 0.632 56.864 56.287 -0.091 0.000 0.942 100 K CB -0.851 31.560 32.500 -0.147 0.000 0.724 100 K HN 0.283 nan 8.250 nan 0.000 0.446 101 V N 0.746 120.715 119.914 0.092 0.000 2.270 101 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 101 V C 2.223 178.514 176.094 0.329 0.000 1.043 101 V CA 1.678 64.087 62.300 0.181 0.000 1.014 101 V CB -0.612 31.303 31.823 0.153 0.000 0.645 101 V HN 0.218 nan 8.190 nan 0.000 0.447 102 Y N 1.147 121.618 120.300 0.285 0.000 2.114 102 Y HA -0.267 4.283 4.550 -0.001 0.000 0.282 102 Y C 2.720 178.673 175.900 0.088 0.000 1.165 102 Y CA 1.830 60.106 58.100 0.293 0.000 1.148 102 Y CB -0.057 38.563 38.460 0.267 0.000 0.972 102 Y HN 0.055 nan 8.280 nan 0.000 0.504 103 R N 0.225 120.880 120.500 0.259 0.000 2.115 103 R HA 0.004 4.343 4.340 -0.001 0.000 0.226 103 R C 2.458 178.778 176.300 0.034 0.000 1.100 103 R CA 0.980 57.154 56.100 0.122 0.000 0.980 103 R CB -1.215 29.163 30.300 0.131 0.000 0.875 103 R HN 0.496 nan 8.270 nan 0.000 0.445 104 A N 1.359 124.214 122.820 0.059 0.000 1.933 104 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 104 A C 2.367 179.960 177.584 0.015 0.000 1.175 104 A CA 1.779 53.844 52.037 0.046 0.000 0.628 104 A CB -0.463 18.576 19.000 0.065 0.000 0.814 104 A HN 0.322 nan 8.150 nan 0.000 0.444 105 A N -0.402 122.409 122.820 -0.015 0.000 1.873 105 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 105 A C 1.970 179.443 177.584 -0.186 0.000 1.186 105 A CA 1.534 53.504 52.037 -0.111 0.000 0.616 105 A CB -0.414 18.442 19.000 -0.240 0.000 0.823 105 A HN 0.475 nan 8.150 nan 0.000 0.442 106 E N -0.302 119.745 120.200 -0.256 0.000 2.051 106 E HA -0.231 4.119 4.350 -0.001 0.000 0.192 106 E C 2.180 178.768 176.600 -0.020 0.000 0.991 106 E CA 1.455 57.723 56.400 -0.221 0.000 0.799 106 E CB -0.372 29.166 29.700 -0.271 0.000 0.748 106 E HN 0.478 nan 8.360 nan 0.000 0.449 107 R N 1.335 121.864 120.500 0.049 0.000 2.115 107 R HA -0.133 4.207 4.340 -0.001 0.000 0.239 107 R C 2.464 178.828 176.300 0.107 0.000 1.133 107 R CA 1.433 57.621 56.100 0.146 0.000 0.935 107 R CB -0.921 29.437 30.300 0.097 0.000 0.853 107 R HN 0.180 nan 8.270 nan 0.000 0.433 108 L N 0.565 121.811 121.223 0.038 0.000 2.131 108 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 108 L C 2.657 179.540 176.870 0.021 0.000 1.092 108 L CA 1.636 56.487 54.840 0.018 0.000 0.759 108 L CB -0.631 41.430 42.059 0.003 0.000 0.903 108 L HN 0.343 nan 8.230 nan 0.000 0.435 109 K N -0.083 120.321 120.400 0.007 0.000 2.002 109 K HA -0.265 4.054 4.320 -0.001 0.000 0.209 109 K C 2.165 178.830 176.600 0.108 0.000 1.048 109 K CA 1.685 57.975 56.287 0.005 0.000 0.930 109 K CB -0.344 32.114 32.500 -0.072 0.000 0.714 109 K HN 0.255 nan 8.250 nan 0.000 0.438 110 W N 2.759 124.012 121.300 -0.079 0.000 2.325 110 W HA -0.221 4.439 4.660 -0.001 0.000 0.299 110 W C 1.963 178.455 176.519 -0.045 0.000 1.215 110 W CA 2.048 59.358 57.345 -0.058 0.000 1.244 110 W CB -0.668 28.759 29.460 -0.054 0.000 1.140 110 W HN 0.314 nan 8.180 nan 0.000 0.523 111 E N -0.219 120.025 120.200 0.072 0.000 2.110 111 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 111 E C 2.328 178.913 176.600 -0.025 0.000 0.988 111 E CA 1.781 58.147 56.400 -0.057 0.000 0.804 111 E CB -0.681 28.989 29.700 -0.050 0.000 0.745 111 E HN 0.308 nan 8.360 nan 0.000 0.458 112 L N -0.315 120.916 121.223 0.013 0.000 2.044 112 L HA -0.069 4.271 4.340 -0.001 0.000 0.205 112 L C 2.515 179.396 176.870 0.020 0.000 1.075 112 L CA 0.913 55.757 54.840 0.007 0.000 0.747 112 L CB -0.719 41.343 42.059 0.005 0.000 0.903 112 L HN 0.216 nan 8.230 nan 0.000 0.435 113 A N -0.210 122.644 122.820 0.056 0.000 1.881 113 A HA -0.315 4.004 4.320 -0.001 0.000 0.219 113 A C 2.214 179.831 177.584 0.056 0.000 1.215 113 A CA 2.043 54.127 52.037 0.078 0.000 0.648 113 A CB -0.726 18.371 19.000 0.162 0.000 0.832 113 A HN 0.483 nan 8.150 nan 0.000 0.455 114 Q N -1.551 118.271 119.800 0.038 0.000 2.170 114 Q HA -0.170 4.169 4.340 -0.001 0.000 0.203 114 Q C 2.237 178.217 176.000 -0.032 0.000 0.976 114 Q CA 1.600 57.389 55.803 -0.023 0.000 0.858 114 Q CB -0.224 28.430 28.738 -0.141 0.000 0.907 114 Q HN 0.602 nan 8.270 nan 0.000 0.433 115 R N 1.386 121.867 120.500 -0.031 0.000 2.189 115 R HA -0.061 4.278 4.340 -0.001 0.000 0.223 115 R C 1.078 177.370 176.300 -0.014 0.000 1.092 115 R CA 0.808 56.891 56.100 -0.027 0.000 0.989 115 R CB 0.137 30.421 30.300 -0.026 0.000 0.876 115 R HN 0.115 nan 8.270 nan 0.000 0.457 116 E N 0.896 121.094 120.200 -0.005 0.000 2.434 116 E HA 0.076 4.425 4.350 -0.001 0.000 0.243 116 E C -0.956 175.646 176.600 0.005 0.000 1.250 116 E CA -0.091 56.310 56.400 0.000 0.000 1.568 116 E CB -0.209 29.493 29.700 0.004 0.000 1.435 116 E HN 0.095 nan 8.360 nan 0.000 0.432 117 K N 0.000 120.401 120.400 0.001 0.000 0.000 117 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 117 K CA 0.000 56.290 56.287 0.005 0.000 0.000 117 K CB 0.000 32.502 32.500 0.003 0.000 0.000 117 K HN 0.000 nan 8.250 nan 0.000 0.000