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_D 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 0.000 176.290 176.300 -0.017 0.000 1.140 53 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 53 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 54 T N 0.116 114.667 114.554 -0.005 0.000 2.868 54 T HA 0.289 4.641 4.350 0.004 0.000 0.292 54 T C 0.976 175.682 174.700 0.009 0.000 1.028 54 T CA -0.949 61.153 62.100 0.003 0.000 1.059 54 T CB 1.014 69.886 68.868 0.007 0.000 0.991 54 T HN 0.741 nan 8.240 nan 0.000 0.531 55 L N 0.745 121.979 121.223 0.017 0.000 2.042 55 L HA -0.099 4.244 4.340 0.004 0.000 0.210 55 L C 1.815 178.695 176.870 0.018 0.000 1.076 55 L CA 2.168 57.021 54.840 0.022 0.000 0.749 55 L CB -1.287 40.788 42.059 0.028 0.000 0.893 55 L HN 0.747 nan 8.230 nan 0.000 0.432 56 D N -0.443 119.967 120.400 0.016 0.000 2.117 56 D HA -0.224 4.418 4.640 0.004 0.000 0.197 56 D C 2.069 178.379 176.300 0.017 0.000 0.987 56 D CA 1.241 55.251 54.000 0.016 0.000 0.829 56 D CB 0.012 40.821 40.800 0.015 0.000 0.961 56 D HN 0.457 nan 8.370 nan 0.000 0.460 57 E N 0.361 120.571 120.200 0.015 0.000 2.106 57 E HA -0.114 4.238 4.350 0.004 0.000 0.192 57 E C 1.882 178.493 176.600 0.019 0.000 0.984 57 E CA 0.863 57.274 56.400 0.017 0.000 0.806 57 E CB 0.185 29.894 29.700 0.014 0.000 0.750 57 E HN 0.014 nan 8.360 nan 0.000 0.458 58 S N -0.073 115.637 115.700 0.016 0.000 2.368 58 S HA -0.179 4.293 4.470 0.004 0.000 0.225 58 S C 2.095 176.710 174.600 0.025 0.000 1.030 58 S CA 1.152 59.362 58.200 0.018 0.000 0.999 58 S CB -0.338 62.869 63.200 0.010 0.000 0.844 58 S HN 0.467 nan 8.310 nan 0.000 0.459 59 C N 1.451 120.765 119.300 0.023 0.000 2.425 59 C HA 0.014 4.476 4.460 0.004 0.000 0.277 59 C C 2.644 177.652 174.990 0.030 0.000 1.280 59 C CA 0.488 59.521 59.018 0.025 0.000 1.744 59 C CB -0.913 26.839 27.740 0.020 0.000 1.989 59 C HN 0.580 nan 8.230 nan 0.000 0.491 60 K N 0.772 121.189 120.400 0.028 0.000 2.025 60 K HA -0.073 4.250 4.320 0.004 0.000 0.207 60 K C 1.801 178.422 176.600 0.035 0.000 1.049 60 K CA 1.333 57.637 56.287 0.029 0.000 0.933 60 K CB -0.201 32.315 32.500 0.026 0.000 0.714 60 K HN 0.451 nan 8.250 nan 0.000 0.438 61 I N 1.037 121.629 120.570 0.037 0.000 2.208 61 I HA -0.291 3.881 4.170 0.004 0.000 0.245 61 I C 1.853 178.004 176.117 0.056 0.000 1.097 61 I CA 1.231 62.557 61.300 0.044 0.000 1.363 61 I CB -0.106 37.919 38.000 0.042 0.000 1.051 61 I HN 0.184 nan 8.210 nan 0.000 0.413 62 L N -0.010 121.249 121.223 0.061 0.000 2.591 62 L HA 0.044 4.387 4.340 0.004 0.000 0.228 62 L C 0.739 177.650 176.870 0.068 0.000 1.133 62 L CA 0.193 55.079 54.840 0.077 0.000 0.880 62 L CB -0.532 41.578 42.059 0.084 0.000 1.033 62 L HN 0.458 nan 8.230 nan 0.000 0.450 63 N N 1.599 120.331 118.700 0.053 0.000 2.756 63 N HA -0.203 4.539 4.740 0.004 0.000 0.248 63 N C -0.403 175.131 175.510 0.040 0.000 1.062 63 N CA 0.171 53.249 53.050 0.046 0.000 0.696 63 N CB -0.645 37.873 38.487 0.053 0.000 0.946 63 N HN 0.433 nan 8.380 nan 0.000 0.548 64 I N -1.285 119.306 120.570 0.035 0.000 2.474 64 I HA 0.538 4.710 4.170 0.004 0.000 0.294 64 I C -0.345 175.785 176.117 0.021 0.000 1.005 64 I CA -0.593 60.724 61.300 0.028 0.000 1.113 64 I CB 1.924 39.941 38.000 0.029 0.000 1.289 64 I HN 0.128 nan 8.210 nan 0.000 0.436 65 E N 4.740 124.950 120.200 0.017 0.000 2.186 65 E HA 0.180 4.532 4.350 0.004 0.000 0.255 65 E C 0.488 177.093 176.600 0.009 0.000 0.881 65 E CA -0.327 56.081 56.400 0.013 0.000 0.752 65 E CB 1.331 31.038 29.700 0.013 0.000 1.176 65 E HN 0.864 nan 8.360 nan 0.000 0.421 66 E N 2.402 122.607 120.200 0.008 0.000 2.130 66 E HA -0.243 4.109 4.350 0.004 0.000 0.196 66 E C 1.470 178.072 176.600 0.003 0.000 0.998 66 E CA 1.998 58.401 56.400 0.005 0.000 0.806 66 E CB 0.153 29.856 29.700 0.004 0.000 0.738 66 E HN 0.550 nan 8.360 nan 0.000 0.459 67 S N -0.051 115.652 115.700 0.004 0.000 2.423 67 S HA -0.099 4.374 4.470 0.004 0.000 0.231 67 S C 1.571 176.173 174.600 0.002 0.000 1.014 67 S CA 0.853 59.055 58.200 0.003 0.000 0.965 67 S CB -0.096 63.106 63.200 0.004 0.000 0.785 67 S HN 0.204 nan 8.310 nan 0.000 0.495 68 K N 0.756 121.158 120.400 0.003 0.000 2.444 68 K HA 0.281 4.603 4.320 0.004 0.000 0.193 68 K C 1.141 177.742 176.600 0.001 0.000 1.024 68 K CA 0.348 56.636 56.287 0.003 0.000 1.077 68 K CB -0.080 32.423 32.500 0.005 0.000 0.833 68 K HN 0.544 nan 8.250 nan 0.000 0.517 69 G N 2.035 110.835 108.800 0.001 0.000 2.143 69 G HA2 -0.238 3.724 3.960 0.004 0.000 0.249 69 G HA3 -0.238 3.724 3.960 0.004 0.000 0.249 69 G C 0.292 175.192 174.900 -0.001 0.000 0.981 69 G CA 0.408 45.508 45.100 -0.002 0.000 0.665 69 G HN 0.288 nan 8.290 nan 0.000 0.528 70 D N -0.247 120.155 120.400 0.003 0.000 2.312 70 D HA 0.044 4.686 4.640 0.004 0.000 0.211 70 D C 1.766 178.068 176.300 0.005 0.000 0.964 70 D CA 0.239 54.243 54.000 0.006 0.000 0.877 70 D CB 0.083 40.890 40.800 0.012 0.000 0.924 70 D HN 0.479 nan 8.370 nan 0.000 0.515 71 L N 2.480 123.703 121.223 0.001 0.000 2.391 71 L HA 0.111 4.454 4.340 0.004 0.000 0.249 71 L C 0.131 176.994 176.870 -0.011 0.000 1.308 71 L CA -0.166 54.672 54.840 -0.004 0.000 1.209 71 L CB -0.613 41.444 42.059 -0.005 0.000 1.401 71 L HN 0.055 nan 8.230 nan 0.000 0.416 72 N N 1.044 119.738 118.700 -0.010 0.000 2.525 72 N HA 0.126 4.868 4.740 0.004 0.000 0.270 72 N C 0.345 175.846 175.510 -0.016 0.000 1.321 72 N CA -0.844 52.197 53.050 -0.015 0.000 0.797 72 N CB 1.332 39.812 38.487 -0.012 0.000 1.529 72 N HN -0.030 nan 8.380 nan 0.000 0.491 73 M N 1.075 120.661 119.600 -0.023 0.000 2.117 73 M HA -0.091 4.391 4.480 0.004 0.000 0.262 73 M C 1.380 177.672 176.300 -0.014 0.000 1.065 73 M CA 1.779 57.062 55.300 -0.028 0.000 1.114 73 M CB -1.160 31.418 32.600 -0.036 0.000 1.361 73 M HN 0.825 nan 8.290 nan 0.000 0.408 74 D N -0.655 119.742 120.400 -0.006 0.000 2.123 74 D HA -0.162 4.480 4.640 0.004 0.000 0.200 74 D C 2.022 178.333 176.300 0.018 0.000 0.976 74 D CA 1.343 55.346 54.000 0.006 0.000 0.831 74 D CB -0.059 40.743 40.800 0.003 0.000 0.974 74 D HN 0.393 nan 8.370 nan 0.000 0.469 75 K N -0.112 120.297 120.400 0.015 0.000 2.026 75 K HA -0.093 4.229 4.320 0.004 0.000 0.208 75 K C 2.212 178.838 176.600 0.042 0.000 1.048 75 K CA 1.111 57.413 56.287 0.024 0.000 0.929 75 K CB -0.185 32.326 32.500 0.017 0.000 0.713 75 K HN 0.177 nan 8.250 nan 0.000 0.439 76 I N 1.282 121.870 120.570 0.030 0.000 2.208 76 I HA -0.332 3.840 4.170 0.004 0.000 0.245 76 I C 1.921 178.087 176.117 0.080 0.000 1.097 76 I CA 1.600 62.925 61.300 0.042 0.000 1.363 76 I CB -0.398 37.600 38.000 -0.003 0.000 1.051 76 I HN 0.329 nan 8.210 nan 0.000 0.413 77 N N 0.615 119.348 118.700 0.055 0.000 2.043 77 N HA -0.200 4.542 4.740 0.004 0.000 0.193 77 N C 1.626 177.236 175.510 0.167 0.000 1.037 77 N CA 1.372 54.475 53.050 0.089 0.000 0.851 77 N CB -0.128 38.385 38.487 0.044 0.000 1.027 77 N HN 0.325 nan 8.380 nan 0.000 0.422 78 N N 0.782 119.551 118.700 0.116 0.000 2.120 78 N HA -0.086 4.656 4.740 0.004 0.000 0.188 78 N C 1.602 177.206 175.510 0.155 0.000 1.024 78 N CA 0.846 53.965 53.050 0.115 0.000 0.852 78 N CB -0.133 38.390 38.487 0.061 0.000 1.003 78 N HN 0.205 nan 8.380 nan 0.000 0.424 79 R N 0.532 121.125 120.500 0.155 0.000 2.066 79 R HA -0.030 4.312 4.340 0.004 0.000 0.232 79 R C 2.085 178.508 176.300 0.205 0.000 1.131 79 R CA 0.507 56.713 56.100 0.175 0.000 0.955 79 R CB -1.337 29.046 30.300 0.139 0.000 0.851 79 R HN 0.294 nan 8.270 nan 0.000 0.432 80 F N 2.105 122.095 119.950 0.066 0.000 2.046 80 F HA -0.226 4.303 4.527 0.003 0.000 0.297 80 F C 1.780 177.647 175.800 0.111 0.000 1.123 80 F CA 1.802 59.830 58.000 0.047 0.000 1.199 80 F CB -0.601 38.369 39.000 -0.049 0.000 0.972 80 F HN 0.074 nan 8.300 nan 0.000 0.474 81 N N -1.500 117.226 118.700 0.043 0.000 2.104 81 N HA -0.281 4.461 4.740 0.004 0.000 0.190 81 N C 1.818 177.335 175.510 0.013 0.000 1.024 81 N CA 1.344 54.383 53.050 -0.018 0.000 0.853 81 N CB -0.472 38.105 38.487 0.151 0.000 1.008 81 N HN 0.370 nan 8.380 nan 0.000 0.424 82 Y N 1.782 122.060 120.300 -0.037 0.000 2.089 82 Y HA -0.086 4.465 4.550 0.003 0.000 0.282 82 Y C 1.937 177.809 175.900 -0.046 0.000 1.139 82 Y CA 1.343 59.428 58.100 -0.024 0.000 1.123 82 Y CB -0.563 37.897 38.460 -0.000 0.000 0.980 82 Y HN -0.023 nan 8.280 nan 0.000 0.493 83 L N -1.285 119.824 121.223 -0.191 0.000 2.201 83 L HA -0.178 4.164 4.340 0.004 0.000 0.212 83 L C 2.278 179.019 176.870 -0.215 0.000 1.105 83 L CA 1.178 55.864 54.840 -0.256 0.000 0.775 83 L CB -0.661 41.357 42.059 -0.067 0.000 0.913 83 L HN 0.242 nan 8.230 nan 0.000 0.440 84 F N 0.881 120.557 119.950 -0.458 0.000 2.206 84 F HA -0.171 4.358 4.527 0.003 0.000 0.298 84 F C 2.528 178.144 175.800 -0.307 0.000 1.090 84 F CA 1.631 59.340 58.000 -0.484 0.000 1.323 84 F CB 0.018 38.400 39.000 -1.030 0.000 1.028 84 F HN 0.058 nan 8.300 nan 0.000 0.492 85 E N -0.436 119.651 120.200 -0.189 0.000 2.072 85 E HA -0.136 4.216 4.350 0.004 0.000 0.190 85 E C 2.221 178.683 176.600 -0.230 0.000 0.982 85 E CA 1.102 57.386 56.400 -0.193 0.000 0.803 85 E CB -0.174 29.489 29.700 -0.062 0.000 0.755 85 E HN 0.244 nan 8.360 nan 0.000 0.453 86 V N 1.397 121.135 119.914 -0.293 0.000 2.594 86 V HA -0.223 3.899 4.120 0.004 0.000 0.253 86 V C 0.970 176.935 176.094 -0.215 0.000 1.069 86 V CA 2.013 64.140 62.300 -0.289 0.000 1.082 86 V CB -0.474 31.046 31.823 -0.504 0.000 0.680 86 V HN 0.306 nan 8.190 nan 0.000 0.469 87 N N -0.714 117.845 118.700 -0.235 0.000 2.235 87 N HA 0.086 4.828 4.740 0.004 0.000 0.209 87 N C 0.070 175.448 175.510 -0.221 0.000 1.122 87 N CA -0.135 52.801 53.050 -0.189 0.000 0.845 87 N CB 0.246 38.633 38.487 -0.165 0.000 1.004 87 N HN 0.506 nan 8.380 nan 0.000 0.499 88 D N 0.941 121.176 120.400 -0.276 0.000 2.455 88 D HA -0.043 4.599 4.640 0.004 0.000 0.241 88 D C 1.292 177.517 176.300 -0.126 0.000 1.138 88 D CA 0.139 53.975 54.000 -0.274 0.000 0.877 88 D CB 0.851 41.475 40.800 -0.293 0.000 1.187 88 D HN 0.214 nan 8.370 nan 0.000 0.451 89 K N 2.278 122.642 120.400 -0.061 0.000 2.288 89 K HA -0.130 4.192 4.320 0.004 0.000 0.201 89 K C 1.528 178.112 176.600 -0.027 0.000 1.048 89 K CA 0.663 56.950 56.287 -0.001 0.000 0.956 89 K CB 0.122 32.671 32.500 0.082 0.000 0.746 89 K HN 0.339 nan 8.250 nan 0.000 0.461 90 E N 1.863 122.039 120.200 -0.041 0.000 2.070 90 E HA -0.135 4.217 4.350 0.004 0.000 0.197 90 E C 0.701 177.282 176.600 -0.031 0.000 1.004 90 E CA 1.377 57.755 56.400 -0.035 0.000 0.805 90 E CB 0.151 29.831 29.700 -0.033 0.000 0.744 90 E HN 0.094 nan 8.360 nan 0.000 0.451 91 K N -0.855 119.524 120.400 -0.036 0.000 2.814 91 K HA 0.293 4.615 4.320 0.004 0.000 0.213 91 K C 0.317 176.899 176.600 -0.030 0.000 1.113 91 K CA 0.444 56.713 56.287 -0.030 0.000 1.145 91 K CB 0.532 33.014 32.500 -0.030 0.000 0.948 91 K HN 0.301 nan 8.250 nan 0.000 0.464 92 G N 0.155 108.939 108.800 -0.027 0.000 2.141 92 G HA2 -0.225 3.738 3.960 0.004 0.000 0.231 92 G HA3 -0.225 3.738 3.960 0.004 0.000 0.231 92 G C 0.520 175.408 174.900 -0.019 0.000 0.984 92 G CA -0.153 44.935 45.100 -0.020 0.000 0.660 92 G HN 0.535 nan 8.290 nan 0.000 0.525 93 G N -0.220 108.562 108.800 -0.030 0.000 2.599 93 G HA2 0.518 4.480 3.960 0.004 0.000 0.264 93 G HA3 0.518 4.480 3.960 0.004 0.000 0.264 93 G C 0.415 175.317 174.900 0.003 0.000 1.200 93 G CA 0.814 45.892 45.100 -0.036 0.000 0.896 93 G HN 1.236 nan 8.290 nan 0.000 0.536 94 S N -0.103 115.604 115.700 0.012 0.000 2.439 94 S HA 0.153 4.625 4.470 0.004 0.000 0.282 94 S C 0.894 175.552 174.600 0.097 0.000 1.170 94 S CA -0.665 57.577 58.200 0.070 0.000 1.054 94 S CB 0.130 63.375 63.200 0.075 0.000 0.956 94 S HN 0.473 nan 8.310 nan 0.000 0.490 95 F N 6.046 126.000 119.950 0.007 0.000 2.293 95 F HA -0.008 4.521 4.527 0.004 0.000 0.300 95 F C 1.467 177.280 175.800 0.021 0.000 1.086 95 F CA 1.276 59.268 58.000 -0.014 0.000 1.375 95 F CB -0.375 38.616 39.000 -0.016 0.000 1.045 95 F HN 0.874 nan 8.300 nan 0.000 0.516 96 Y N 0.498 120.801 120.300 0.004 0.000 2.114 96 Y HA -0.210 4.342 4.550 0.003 0.000 0.284 96 Y C 2.072 177.919 175.900 -0.089 0.000 1.143 96 Y CA 2.087 60.162 58.100 -0.042 0.000 1.135 96 Y CB -0.477 37.998 38.460 0.025 0.000 0.980 96 Y HN 0.036 nan 8.280 nan 0.000 0.499 97 L N 0.030 121.297 121.223 0.073 0.000 2.083 97 L HA -0.248 4.094 4.340 0.004 0.000 0.209 97 L C 2.621 179.431 176.870 -0.099 0.000 1.083 97 L CA 1.754 56.587 54.840 -0.011 0.000 0.752 97 L CB -0.639 41.441 42.059 0.034 0.000 0.899 97 L HN 0.331 nan 8.230 nan 0.000 0.433 98 Q N -0.273 119.428 119.800 -0.165 0.000 2.167 98 Q HA -0.171 4.171 4.340 0.004 0.000 0.202 98 Q C 2.260 178.177 176.000 -0.138 0.000 0.970 98 Q CA 1.711 57.400 55.803 -0.189 0.000 0.855 98 Q CB 0.156 28.689 28.738 -0.343 0.000 0.911 98 Q HN 0.448 nan 8.270 nan 0.000 0.438 99 S N 0.583 116.056 115.700 -0.379 0.000 2.368 99 S HA -0.093 4.379 4.470 0.004 0.000 0.224 99 S C 1.700 176.245 174.600 -0.091 0.000 1.029 99 S CA 0.875 58.886 58.200 -0.315 0.000 0.988 99 S CB -0.042 62.831 63.200 -0.544 0.000 0.838 99 S HN 0.287 nan 8.310 nan 0.000 0.462 100 K N 1.342 121.637 120.400 -0.174 0.000 2.044 100 K HA -0.033 4.289 4.320 0.004 0.000 0.210 100 K C 2.145 178.771 176.600 0.043 0.000 1.049 100 K CA 0.949 57.184 56.287 -0.086 0.000 0.927 100 K CB -1.205 31.226 32.500 -0.115 0.000 0.713 100 K HN 0.282 nan 8.250 nan 0.000 0.443 101 V N 0.654 120.624 119.914 0.093 0.000 2.343 101 V HA -0.257 3.865 4.120 0.004 0.000 0.247 101 V C 2.259 178.557 176.094 0.341 0.000 1.051 101 V CA 1.734 64.150 62.300 0.194 0.000 1.036 101 V CB -0.611 31.322 31.823 0.183 0.000 0.654 101 V HN 0.225 nan 8.190 nan 0.000 0.451 102 Y N 1.017 121.475 120.300 0.264 0.000 2.181 102 Y HA -0.197 4.355 4.550 0.003 0.000 0.288 102 Y C 2.734 178.662 175.900 0.046 0.000 1.146 102 Y CA 1.647 59.903 58.100 0.261 0.000 1.164 102 Y CB -0.053 38.555 38.460 0.246 0.000 0.982 102 Y HN 0.033 nan 8.280 nan 0.000 0.515 103 R N 0.367 120.967 120.500 0.167 0.000 2.090 103 R HA -0.041 4.301 4.340 0.004 0.000 0.228 103 R C 2.454 178.727 176.300 -0.044 0.000 1.110 103 R CA 1.015 57.130 56.100 0.025 0.000 0.973 103 R CB -1.333 28.997 30.300 0.050 0.000 0.869 103 R HN 0.494 nan 8.270 nan 0.000 0.440 104 A N 1.430 124.251 122.820 0.003 0.000 1.865 104 A HA -0.123 4.200 4.320 0.004 0.000 0.217 104 A C 2.399 179.958 177.584 -0.042 0.000 1.191 104 A CA 2.100 54.138 52.037 0.001 0.000 0.623 104 A CB -0.706 18.320 19.000 0.044 0.000 0.826 104 A HN 0.335 nan 8.150 nan 0.000 0.444 105 A N -0.642 122.132 122.820 -0.077 0.000 1.930 105 A HA -0.164 4.159 4.320 0.004 0.000 0.217 105 A C 2.035 179.433 177.584 -0.310 0.000 1.175 105 A CA 1.793 53.699 52.037 -0.219 0.000 0.627 105 A CB -0.548 18.171 19.000 -0.468 0.000 0.815 105 A HN 0.697 nan 8.150 nan 0.000 0.443 106 E N -0.435 119.538 120.200 -0.378 0.000 2.058 106 E HA -0.286 4.066 4.350 0.004 0.000 0.194 106 E C 2.250 178.775 176.600 -0.126 0.000 0.997 106 E CA 1.526 57.725 56.400 -0.335 0.000 0.801 106 E CB -0.091 29.378 29.700 -0.386 0.000 0.746 106 E HN 0.432 nan 8.360 nan 0.000 0.450 107 R N 0.763 121.211 120.500 -0.086 0.000 2.073 107 R HA -0.083 4.259 4.340 0.004 0.000 0.234 107 R C 2.337 178.676 176.300 0.065 0.000 1.134 107 R CA 1.541 57.642 56.100 0.002 0.000 0.952 107 R CB -0.764 29.528 30.300 -0.014 0.000 0.850 107 R HN 0.277 nan 8.270 nan 0.000 0.433 108 L N 0.197 121.421 121.223 0.002 0.000 2.093 108 L HA -0.108 4.234 4.340 0.004 0.000 0.208 108 L C 2.316 179.177 176.870 -0.016 0.000 1.085 108 L CA 1.648 56.488 54.840 0.000 0.000 0.755 108 L CB -0.378 41.669 42.059 -0.019 0.000 0.904 108 L HN 0.204 nan 8.230 nan 0.000 0.435 109 K N -0.692 119.675 120.400 -0.054 0.000 2.097 109 K HA -0.215 4.107 4.320 0.004 0.000 0.205 109 K C 1.979 178.569 176.600 -0.017 0.000 1.050 109 K CA 1.442 57.685 56.287 -0.074 0.000 0.938 109 K CB -0.304 32.107 32.500 -0.148 0.000 0.718 109 K HN 0.434 nan 8.250 nan 0.000 0.442 110 W N 2.714 123.940 121.300 -0.122 0.000 2.354 110 W HA -0.252 4.410 4.660 0.003 0.000 0.315 110 W C 1.710 178.188 176.519 -0.068 0.000 1.206 110 W CA 1.899 59.189 57.345 -0.091 0.000 1.290 110 W CB -0.187 29.221 29.460 -0.086 0.000 1.152 110 W HN 0.103 nan 8.180 nan 0.000 0.489 111 E N 0.922 121.141 120.200 0.032 0.000 2.070 111 E HA -0.259 4.093 4.350 0.004 0.000 0.197 111 E C 2.141 178.651 176.600 -0.150 0.000 1.004 111 E CA 2.093 58.460 56.400 -0.055 0.000 0.805 111 E CB -0.842 28.886 29.700 0.046 0.000 0.744 111 E HN 0.133 nan 8.360 nan 0.000 0.451 112 L N 0.273 121.427 121.223 -0.116 0.000 2.042 112 L HA -0.096 4.246 4.340 0.004 0.000 0.210 112 L C 2.364 179.130 176.870 -0.174 0.000 1.076 112 L CA 2.100 56.869 54.840 -0.119 0.000 0.749 112 L CB -1.420 40.586 42.059 -0.090 0.000 0.893 112 L HN 0.273 nan 8.230 nan 0.000 0.432 113 A N -1.424 121.253 122.820 -0.239 0.000 1.902 113 A HA -0.200 4.122 4.320 0.004 0.000 0.217 113 A C 2.149 179.510 177.584 -0.371 0.000 1.181 113 A CA 1.242 53.103 52.037 -0.292 0.000 0.623 113 A CB -0.341 18.457 19.000 -0.336 0.000 0.818 113 A HN 0.449 nan 8.150 nan 0.000 0.443 114 Q N -0.084 119.411 119.800 -0.508 0.000 2.079 114 Q HA -0.096 4.247 4.340 0.004 0.000 0.200 114 Q C 2.154 178.012 176.000 -0.237 0.000 0.974 114 Q CA 1.467 57.005 55.803 -0.442 0.000 0.840 114 Q CB -0.511 27.935 28.738 -0.486 0.000 0.898 114 Q HN 0.714 nan 8.270 nan 0.000 0.430 115 R N 0.747 121.135 120.500 -0.186 0.000 2.083 115 R HA -0.160 4.182 4.340 0.004 0.000 0.237 115 R C 2.179 178.414 176.300 -0.109 0.000 1.137 115 R CA 1.442 57.471 56.100 -0.117 0.000 0.951 115 R CB -0.254 29.992 30.300 -0.090 0.000 0.851 115 R HN 0.375 nan 8.270 nan 0.000 0.434 116 E N 1.002 121.127 120.200 -0.124 0.000 2.333 116 E HA -0.137 4.215 4.350 0.004 0.000 0.198 116 E C 0.614 177.153 176.600 -0.102 0.000 1.007 116 E CA 0.771 57.108 56.400 -0.103 0.000 0.845 116 E CB 0.212 29.849 29.700 -0.105 0.000 0.766 116 E HN 0.093 nan 8.360 nan 0.000 0.507 117 K N 0.000 120.324 120.400 -0.126 0.000 0.000 117 K HA 0.000 4.322 4.320 0.004 0.000 0.000 117 K CA 0.000 56.220 56.287 -0.112 0.000 0.000 117 K CB 0.000 32.410 32.500 -0.150 0.000 0.000 117 K HN 0.000 nan 8.250 nan 0.000 0.000