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 2xvt_1_D DATA FIRST_RESID 57 DATA SEQUENCE TVKNYETAVQ FcWNHYKDQM DPIEKDWcDW AMISRPYSTL RDcLEHFAEL DATA SEQUENCE FDLGFPNPLA ERIIFETHQI HFANcSLVQ 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 57 T HA 0.000 nan 4.350 nan 0.000 0.228 57 T C 0.000 174.664 174.700 -0.060 0.000 1.109 57 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 57 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 58 V N 1.855 121.713 119.914 -0.094 0.000 5.169 58 V HA -0.189 3.931 4.120 0.000 0.000 0.354 58 V C 0.772 176.897 176.094 0.052 0.000 0.683 58 V CA 1.841 64.065 62.300 -0.126 0.000 1.377 58 V CB -1.386 30.219 31.823 -0.363 0.000 1.647 58 V HN 0.784 nan 8.190 nan 0.000 0.461 59 K N 1.155 121.587 120.400 0.052 0.000 2.447 59 K HA 0.230 4.550 4.320 0.000 0.000 0.205 59 K C 0.455 177.039 176.600 -0.026 0.000 1.059 59 K CA 0.479 56.852 56.287 0.143 0.000 1.065 59 K CB 0.665 33.209 32.500 0.073 0.000 0.885 59 K HN 0.948 nan 8.250 nan 0.000 0.545 60 N N -2.407 116.081 118.700 -0.354 0.000 2.853 60 N HA 0.001 4.741 4.740 0.000 0.000 0.258 60 N C -0.005 174.930 175.510 -0.957 0.000 1.444 60 N CA -0.811 51.731 53.050 -0.847 0.000 0.837 60 N CB -0.010 38.253 38.487 -0.374 0.000 1.489 60 N HN -0.230 nan 8.380 nan 0.000 0.529 61 Y N -0.058 119.669 120.300 -0.956 0.000 2.314 61 Y HA 0.106 4.656 4.550 0.000 0.000 0.293 61 Y C 1.603 177.370 175.900 -0.220 0.000 1.129 61 Y CA 1.666 59.494 58.100 -0.453 0.000 1.201 61 Y CB 0.001 38.343 38.460 -0.195 0.000 0.999 61 Y HN 0.693 nan 8.280 nan 0.000 0.541 62 E N -1.022 119.052 120.200 -0.210 0.000 2.077 62 E HA -0.201 4.149 4.350 0.000 0.000 0.193 62 E C 2.122 178.593 176.600 -0.215 0.000 0.989 62 E CA 2.044 58.322 56.400 -0.203 0.000 0.800 62 E CB -0.228 29.402 29.700 -0.116 0.000 0.746 62 E HN 0.598 nan 8.360 nan 0.000 0.452 63 T N -1.009 113.425 114.554 -0.200 0.000 2.904 63 T HA 0.075 4.425 4.350 0.000 0.000 0.267 63 T C 2.090 176.683 174.700 -0.178 0.000 1.059 63 T CA 0.797 62.809 62.100 -0.147 0.000 1.137 63 T CB -0.069 68.729 68.868 -0.116 0.000 0.879 63 T HN 0.135 nan 8.240 nan 0.000 0.467 64 A N 1.451 124.089 122.820 -0.302 0.000 1.883 64 A HA -0.003 4.317 4.320 0.000 0.000 0.217 64 A C 2.625 180.055 177.584 -0.256 0.000 1.186 64 A CA 1.861 53.623 52.037 -0.457 0.000 0.624 64 A CB -1.271 17.439 19.000 -0.484 0.000 0.822 64 A HN 0.413 nan 8.150 nan 0.000 0.444 65 V N -0.088 119.624 119.914 -0.338 0.000 2.343 65 V HA -0.279 3.841 4.120 0.000 0.000 0.247 65 V C 2.781 178.872 176.094 -0.006 0.000 1.051 65 V CA 2.106 64.273 62.300 -0.221 0.000 1.036 65 V CB -0.759 30.845 31.823 -0.365 0.000 0.654 65 V HN 0.541 nan 8.190 nan 0.000 0.451 66 Q N -0.860 118.935 119.800 -0.008 0.000 2.077 66 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 66 Q C 2.115 178.232 176.000 0.195 0.000 0.989 66 Q CA 2.169 58.037 55.803 0.108 0.000 0.853 66 Q CB -0.707 28.066 28.738 0.058 0.000 0.907 66 Q HN 0.679 nan 8.270 nan 0.000 0.418 67 F N 0.681 120.622 119.950 -0.015 0.000 2.065 67 F HA -0.307 4.221 4.527 0.001 0.000 0.298 67 F C 2.378 178.235 175.800 0.095 0.000 1.112 67 F CA 1.654 59.655 58.000 0.001 0.000 1.212 67 F CB -0.529 38.393 39.000 -0.130 0.000 0.975 67 F HN 0.084 nan 8.300 nan 0.000 0.476 68 c N 0.218 118.892 118.600 0.125 0.000 2.436 68 c HA -0.231 4.339 4.570 0.000 0.000 0.277 68 c C 2.696 176.886 174.090 0.168 0.000 1.241 68 c CA 0.929 57.319 56.329 0.102 0.000 1.721 68 c CB -1.846 40.788 42.510 0.207 0.000 2.043 68 c HN 0.811 nan 8.230 nan 0.000 0.472 69 W N 1.938 123.257 121.300 0.031 0.000 2.338 69 W HA -0.162 4.499 4.660 0.000 0.000 0.304 69 W C 2.010 178.591 176.519 0.103 0.000 1.212 69 W CA 1.534 58.933 57.345 0.089 0.000 1.264 69 W CB -0.521 28.972 29.460 0.055 0.000 1.142 69 W HN 0.376 nan 8.180 nan 0.000 0.512 70 N N -0.267 118.497 118.700 0.106 0.000 2.120 70 N HA -0.218 4.522 4.740 0.000 0.000 0.188 70 N C 1.478 176.919 175.510 -0.115 0.000 1.024 70 N CA 2.020 55.052 53.050 -0.030 0.000 0.852 70 N CB -1.084 37.430 38.487 0.044 0.000 1.003 70 N HN 0.373 nan 8.380 nan 0.000 0.424 71 H N -0.605 118.341 119.070 -0.207 0.000 2.326 71 H HA -0.118 4.438 4.556 0.000 0.000 0.301 71 H C 2.012 177.254 175.328 -0.144 0.000 1.081 71 H CA 1.581 57.501 56.048 -0.213 0.000 1.334 71 H CB -0.455 29.115 29.762 -0.320 0.000 1.385 71 H HN 0.213 nan 8.280 nan 0.000 0.504 72 Y N 1.625 121.751 120.300 -0.290 0.000 2.114 72 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 72 Y C 2.098 177.700 175.900 -0.496 0.000 1.165 72 Y CA 1.961 59.834 58.100 -0.379 0.000 1.148 72 Y CB -0.162 38.097 38.460 -0.334 0.000 0.972 72 Y HN 0.095 nan 8.280 nan 0.000 0.504 73 K N 0.039 120.055 120.400 -0.639 0.000 2.097 73 K HA -0.154 4.166 4.320 0.000 0.000 0.206 73 K C 1.649 178.009 176.600 -0.400 0.000 1.049 73 K CA 1.467 57.380 56.287 -0.623 0.000 0.933 73 K CB -0.572 31.602 32.500 -0.543 0.000 0.717 73 K HN 0.404 nan 8.250 nan 0.000 0.442 74 D N 1.133 121.335 120.400 -0.328 0.000 2.182 74 D HA -0.140 4.500 4.640 0.000 0.000 0.201 74 D C 1.962 178.097 176.300 -0.276 0.000 0.986 74 D CA 1.064 54.914 54.000 -0.249 0.000 0.847 74 D CB 0.085 40.756 40.800 -0.214 0.000 0.942 74 D HN 0.326 nan 8.370 nan 0.000 0.467 75 Q N -0.992 118.579 119.800 -0.380 0.000 2.123 75 Q HA 0.036 4.376 4.340 0.000 0.000 0.196 75 Q C 1.962 177.781 176.000 -0.301 0.000 0.958 75 Q CA 0.622 56.227 55.803 -0.330 0.000 0.841 75 Q CB 0.131 28.656 28.738 -0.355 0.000 0.915 75 Q HN 0.217 nan 8.270 nan 0.000 0.455 76 M N 0.452 119.773 119.600 -0.464 0.000 2.334 76 M HA -0.065 4.415 4.480 0.000 0.000 0.266 76 M C 1.133 177.447 176.300 0.023 0.000 1.082 76 M CA 1.046 56.101 55.300 -0.409 0.000 1.141 76 M CB -0.541 31.406 32.600 -1.089 0.000 1.380 76 M HN 0.078 nan 8.290 nan 0.000 0.440 77 D N 0.939 121.307 120.400 -0.054 0.000 2.092 77 D HA -0.103 4.537 4.640 0.000 0.000 0.193 77 D C -0.771 175.552 176.300 0.039 0.000 0.994 77 D CA 1.475 55.516 54.000 0.068 0.000 0.828 77 D CB -1.562 39.230 40.800 -0.013 0.000 0.963 77 D HN 0.307 nan 8.370 nan 0.000 0.450 78 P HA 0.085 nan 4.420 nan 0.000 0.253 78 P C 0.709 177.955 177.300 -0.090 0.000 1.260 78 P CA 0.475 63.537 63.100 -0.063 0.000 0.800 78 P CB -0.441 31.220 31.700 -0.066 0.000 1.162 79 I N -4.628 115.900 120.570 -0.071 0.000 3.491 79 I HA 0.378 4.548 4.170 0.000 0.000 0.332 79 I C 1.353 177.241 176.117 -0.382 0.000 1.565 79 I CA -0.561 60.665 61.300 -0.124 0.000 1.050 79 I CB 0.001 37.985 38.000 -0.027 0.000 1.348 79 I HN -0.296 nan 8.210 nan 0.000 0.506 80 E N 3.138 122.910 120.200 -0.713 0.000 2.147 80 E HA -0.280 4.070 4.350 0.000 0.000 0.199 80 E C 1.996 177.989 176.600 -1.011 0.000 1.005 80 E CA 2.507 57.930 56.400 -1.628 0.000 0.810 80 E CB 0.144 29.096 29.700 -1.247 0.000 0.736 80 E HN 0.788 nan 8.360 nan 0.000 0.460 81 K N -0.435 119.650 120.400 -0.525 0.000 2.442 81 K HA -0.114 4.206 4.320 0.000 0.000 0.198 81 K C 0.647 177.108 176.600 -0.231 0.000 1.044 81 K CA 1.611 57.708 56.287 -0.318 0.000 0.948 81 K CB 0.294 32.667 32.500 -0.212 0.000 0.762 81 K HN 0.029 nan 8.250 nan 0.000 0.472 82 D N -0.589 119.682 120.400 -0.216 0.000 2.440 82 D HA 0.032 4.672 4.640 0.000 0.000 0.216 82 D C 0.472 176.787 176.300 0.025 0.000 1.150 82 D CA -0.174 53.771 54.000 -0.093 0.000 0.832 82 D CB 0.030 40.797 40.800 -0.054 0.000 0.992 82 D HN 0.245 nan 8.370 nan 0.000 0.502 83 W N 0.670 121.887 121.300 -0.139 0.000 2.364 83 W HA -0.119 4.541 4.660 0.001 0.000 0.281 83 W C 1.651 178.049 176.519 -0.200 0.000 1.219 83 W CA 0.123 57.396 57.345 -0.120 0.000 1.220 83 W CB -1.070 28.321 29.460 -0.115 0.000 1.127 83 W HN 0.120 nan 8.180 nan 0.000 0.556 84 c N -0.442 118.072 118.600 -0.144 0.000 2.754 84 c HA 0.067 4.637 4.570 0.000 0.000 0.276 84 c C 0.712 174.325 174.090 -0.794 0.000 1.264 84 c CA -0.594 55.334 56.329 -0.667 0.000 1.700 84 c CB -1.328 40.935 42.510 -0.411 0.000 1.885 84 c HN 0.021 nan 8.230 nan 0.000 0.607 85 D N -0.003 120.172 120.400 -0.375 0.000 2.470 85 D HA 0.054 4.694 4.640 0.000 0.000 0.226 85 D C 0.713 176.934 176.300 -0.132 0.000 1.196 85 D CA -0.393 53.476 54.000 -0.218 0.000 0.979 85 D CB -0.029 40.722 40.800 -0.081 0.000 1.059 85 D HN 0.532 nan 8.370 nan 0.000 0.515 86 W N 2.991 124.305 121.300 0.024 0.000 2.318 86 W HA -0.249 4.411 4.660 0.000 0.000 0.313 86 W C 2.444 178.948 176.519 -0.026 0.000 1.221 86 W CA 0.933 58.261 57.345 -0.029 0.000 1.266 86 W CB -0.278 29.157 29.460 -0.041 0.000 1.150 86 W HN 0.504 nan 8.180 nan 0.000 0.496 87 A N -0.046 122.902 122.820 0.215 0.000 1.858 87 A HA -0.259 4.061 4.320 0.000 0.000 0.216 87 A C 2.033 179.676 177.584 0.099 0.000 1.190 87 A CA 1.874 53.988 52.037 0.128 0.000 0.617 87 A CB -1.000 18.058 19.000 0.096 0.000 0.827 87 A HN 0.255 nan 8.150 nan 0.000 0.443 88 M N -0.832 118.814 119.600 0.077 0.000 2.065 88 M HA -0.121 4.359 4.480 0.000 0.000 0.259 88 M C 1.986 178.335 176.300 0.081 0.000 1.069 88 M CA 1.882 57.218 55.300 0.061 0.000 1.110 88 M CB -0.670 31.951 32.600 0.035 0.000 1.328 88 M HN 0.344 nan 8.290 nan 0.000 0.405 89 I N 0.787 121.413 120.570 0.093 0.000 3.001 89 I HA -0.170 4.000 4.170 0.000 0.000 0.268 89 I C 2.442 178.664 176.117 0.175 0.000 1.267 89 I CA 1.111 62.493 61.300 0.137 0.000 1.472 89 I CB -0.333 37.767 38.000 0.166 0.000 1.089 89 I HN 0.438 nan 8.210 nan 0.000 0.468 90 S N -0.027 115.759 115.700 0.144 0.000 2.419 90 S HA -0.178 4.293 4.470 0.000 0.000 0.233 90 S C 2.190 176.913 174.600 0.204 0.000 1.016 90 S CA 0.683 58.982 58.200 0.166 0.000 0.974 90 S CB -0.404 62.869 63.200 0.122 0.000 0.786 90 S HN 0.446 nan 8.310 nan 0.000 0.492 91 R N 1.746 122.339 120.500 0.154 0.000 2.070 91 R HA 0.018 4.358 4.340 0.000 0.000 0.232 91 R C -0.493 175.905 176.300 0.163 0.000 1.138 91 R CA 1.785 57.965 56.100 0.133 0.000 0.936 91 R CB -1.548 28.805 30.300 0.088 0.000 0.839 91 R HN 0.431 nan 8.270 nan 0.000 0.429 92 P HA -0.197 nan 4.420 nan 0.000 0.218 92 P C 1.006 178.546 177.300 0.400 0.000 1.149 92 P CA 1.323 64.560 63.100 0.229 0.000 0.817 92 P CB -0.149 31.620 31.700 0.114 0.000 0.785 93 Y N 1.122 121.609 120.300 0.312 0.000 2.163 93 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 93 Y C 2.542 178.497 175.900 0.091 0.000 1.136 93 Y CA 1.791 60.026 58.100 0.224 0.000 1.147 93 Y CB -0.787 37.803 38.460 0.218 0.000 0.987 93 Y HN -0.148 nan 8.280 nan 0.000 0.509 94 S N -0.519 115.275 115.700 0.157 0.000 2.387 94 S HA -0.253 4.217 4.470 0.000 0.000 0.230 94 S C 2.054 176.637 174.600 -0.028 0.000 1.035 94 S CA 2.047 60.270 58.200 0.038 0.000 1.014 94 S CB -0.833 62.428 63.200 0.101 0.000 0.836 94 S HN 0.811 nan 8.310 nan 0.000 0.466 95 T N 0.414 114.988 114.554 0.034 0.000 2.867 95 T HA 0.002 4.352 4.350 0.000 0.000 0.268 95 T C 1.741 176.445 174.700 0.007 0.000 1.057 95 T CA 1.020 63.150 62.100 0.050 0.000 1.136 95 T CB -0.448 68.504 68.868 0.141 0.000 0.874 95 T HN 0.227 nan 8.240 nan 0.000 0.466 96 L N 1.112 122.279 121.223 -0.094 0.000 1.994 96 L HA 0.128 4.468 4.340 0.000 0.000 0.208 96 L C 2.820 179.578 176.870 -0.187 0.000 1.071 96 L CA 1.591 56.301 54.840 -0.217 0.000 0.745 96 L CB -0.673 40.979 42.059 -0.679 0.000 0.892 96 L HN 0.109 nan 8.230 nan 0.000 0.431 97 R N -0.285 120.029 120.500 -0.311 0.000 2.080 97 R HA -0.178 4.162 4.340 0.000 0.000 0.236 97 R C 1.984 178.198 176.300 -0.143 0.000 1.137 97 R CA 1.838 57.827 56.100 -0.185 0.000 0.943 97 R CB -0.720 29.466 30.300 -0.191 0.000 0.846 97 R HN 0.455 nan 8.270 nan 0.000 0.431 98 D N 0.070 120.393 120.400 -0.127 0.000 2.149 98 D HA -0.177 4.463 4.640 0.000 0.000 0.198 98 D C 1.892 178.151 176.300 -0.068 0.000 0.990 98 D CA 0.852 54.779 54.000 -0.122 0.000 0.839 98 D CB -0.530 40.222 40.800 -0.079 0.000 0.948 98 D HN 0.242 nan 8.370 nan 0.000 0.460 99 c N 0.242 118.850 118.600 0.014 0.000 2.432 99 c HA -0.056 4.514 4.570 0.000 0.000 0.277 99 c C 2.796 177.062 174.090 0.293 0.000 1.249 99 c CA 0.282 56.717 56.329 0.178 0.000 1.725 99 c CB -1.211 41.429 42.510 0.217 0.000 2.028 99 c HN 0.296 nan 8.230 nan 0.000 0.477 100 L N 0.498 121.825 121.223 0.174 0.000 2.012 100 L HA -0.181 4.159 4.340 0.000 0.000 0.210 100 L C 2.689 179.656 176.870 0.161 0.000 1.073 100 L CA 2.356 57.349 54.840 0.254 0.000 0.748 100 L CB -0.878 41.353 42.059 0.286 0.000 0.891 100 L HN 0.502 nan 8.230 nan 0.000 0.431 101 E N -0.648 119.310 120.200 -0.403 0.000 2.072 101 E HA -0.278 4.072 4.350 0.000 0.000 0.190 101 E C 2.139 178.616 176.600 -0.205 0.000 0.982 101 E CA 1.122 57.083 56.400 -0.732 0.000 0.803 101 E CB 0.012 29.007 29.700 -1.175 0.000 0.755 101 E HN 0.480 nan 8.360 nan 0.000 0.453 102 H N -0.688 118.263 119.070 -0.198 0.000 2.319 102 H HA -0.164 4.392 4.556 0.001 0.000 0.299 102 H C 1.484 176.701 175.328 -0.185 0.000 1.092 102 H CA 2.308 58.215 56.048 -0.235 0.000 1.302 102 H CB -0.298 29.255 29.762 -0.348 0.000 1.373 102 H HN 0.184 nan 8.280 nan 0.000 0.497 103 F N 0.048 120.049 119.950 0.085 0.000 2.456 103 F HA 0.121 4.648 4.527 -0.000 0.000 0.298 103 F C 2.621 178.597 175.800 0.293 0.000 1.104 103 F CA 0.758 58.868 58.000 0.183 0.000 1.435 103 F CB -0.603 38.656 39.000 0.431 0.000 1.078 103 F HN 0.363 nan 8.300 nan 0.000 0.546 104 A N -0.003 123.023 122.820 0.344 0.000 1.877 104 A HA -0.183 4.137 4.320 0.000 0.000 0.216 104 A C 2.201 179.762 177.584 -0.038 0.000 1.186 104 A CA 1.690 53.719 52.037 -0.013 0.000 0.620 104 A CB -0.684 18.359 19.000 0.073 0.000 0.822 104 A HN 0.361 nan 8.150 nan 0.000 0.443 105 E N -0.783 119.368 120.200 -0.082 0.000 2.077 105 E HA -0.199 4.151 4.350 0.000 0.000 0.193 105 E C 1.966 178.452 176.600 -0.189 0.000 0.989 105 E CA 1.245 57.567 56.400 -0.131 0.000 0.800 105 E CB -0.278 29.326 29.700 -0.160 0.000 0.746 105 E HN 0.482 nan 8.360 nan 0.000 0.452 106 L N 0.138 121.170 121.223 -0.318 0.000 2.042 106 L HA -0.173 4.167 4.340 0.000 0.000 0.210 106 L C 1.525 178.124 176.870 -0.452 0.000 1.076 106 L CA 1.761 56.331 54.840 -0.450 0.000 0.749 106 L CB -0.293 41.388 42.059 -0.629 0.000 0.893 106 L HN 0.020 nan 8.230 nan 0.000 0.432 107 F N 0.128 120.073 119.950 -0.009 0.000 2.660 107 F HA 0.185 4.712 4.527 -0.001 0.000 0.302 107 F C 0.711 176.476 175.800 -0.059 0.000 1.103 107 F CA -0.386 57.609 58.000 -0.007 0.000 1.340 107 F CB -0.437 38.592 39.000 0.047 0.000 1.048 107 F HN 0.112 nan 8.300 nan 0.000 0.551 108 D N 1.253 121.669 120.400 0.027 0.000 2.772 108 D HA -0.198 4.442 4.640 0.000 0.000 0.233 108 D C -0.290 176.001 176.300 -0.016 0.000 1.143 108 D CA 0.624 54.621 54.000 -0.005 0.000 0.700 108 D CB -1.347 39.456 40.800 0.004 0.000 1.076 108 D HN 0.258 nan 8.370 nan 0.000 0.430 109 L N -0.160 121.029 121.223 -0.058 0.000 2.334 109 L HA 0.623 4.963 4.340 0.000 0.000 0.272 109 L C 1.642 178.471 176.870 -0.068 0.000 1.020 109 L CA -0.759 54.017 54.840 -0.106 0.000 0.812 109 L CB 1.479 43.378 42.059 -0.266 0.000 1.264 109 L HN -0.039 nan 8.230 nan 0.000 0.439 110 G N 0.297 109.074 108.800 -0.037 0.000 2.651 110 G HA2 0.358 4.318 3.960 0.000 0.000 0.260 110 G HA3 0.358 4.318 3.960 0.000 0.000 0.260 110 G C -1.464 173.485 174.900 0.083 0.000 1.216 110 G CA -0.043 45.066 45.100 0.015 0.000 0.913 110 G HN 0.409 nan 8.290 nan 0.000 0.535 111 F N 0.468 120.395 119.950 -0.038 0.000 2.581 111 F HA 0.544 5.071 4.527 -0.000 0.000 0.311 111 F C -1.983 173.813 175.800 -0.007 0.000 1.113 111 F CA -1.759 56.232 58.000 -0.015 0.000 0.935 111 F CB 1.656 40.659 39.000 0.005 0.000 1.232 111 F HN 0.383 nan 8.300 nan 0.000 0.445 112 P HA 0.322 nan 4.420 nan 0.000 0.271 112 P C -1.741 175.309 177.300 -0.418 0.000 1.233 112 P CA -0.247 62.196 63.100 -1.097 0.000 0.789 112 P CB 0.502 31.733 31.700 -0.781 0.000 0.951 113 N N -1.755 116.763 118.700 -0.303 0.000 2.525 113 N HA 0.402 5.142 4.740 0.000 0.000 0.270 113 N C -2.664 172.803 175.510 -0.072 0.000 1.321 113 N CA -1.719 51.266 53.050 -0.109 0.000 0.797 113 N CB 0.518 38.984 38.487 -0.035 0.000 1.529 113 N HN -0.044 nan 8.380 nan 0.000 0.491 114 P HA -0.106 nan 4.420 nan 0.000 0.216 114 P C 1.357 178.659 177.300 0.003 0.000 1.153 114 P CA 0.536 63.627 63.100 -0.013 0.000 0.848 114 P CB 0.172 31.878 31.700 0.009 0.000 0.787 115 L N -0.159 121.100 121.223 0.060 0.000 2.046 115 L HA -0.080 4.260 4.340 0.000 0.000 0.208 115 L C 2.214 179.104 176.870 0.033 0.000 1.077 115 L CA 2.055 56.928 54.840 0.056 0.000 0.747 115 L CB -1.628 40.495 42.059 0.106 0.000 0.896 115 L HN -0.117 nan 8.230 nan 0.000 0.432 116 A N -0.620 122.270 122.820 0.118 0.000 1.883 116 A HA -0.258 4.062 4.320 0.000 0.000 0.217 116 A C 2.167 179.710 177.584 -0.069 0.000 1.186 116 A CA 2.015 54.115 52.037 0.106 0.000 0.624 116 A CB -0.717 18.444 19.000 0.268 0.000 0.822 116 A HN 0.630 nan 8.150 nan 0.000 0.444 117 E N -0.829 119.255 120.200 -0.193 0.000 2.110 117 E HA -0.169 4.181 4.350 0.000 0.000 0.193 117 E C 2.318 178.623 176.600 -0.492 0.000 0.988 117 E CA 0.751 56.887 56.400 -0.441 0.000 0.804 117 E CB -0.147 29.268 29.700 -0.474 0.000 0.745 117 E HN 0.337 nan 8.360 nan 0.000 0.458 118 R N 0.658 121.053 120.500 -0.174 0.000 2.083 118 R HA -0.135 4.206 4.340 0.000 0.000 0.237 118 R C 2.264 178.528 176.300 -0.061 0.000 1.137 118 R CA 0.920 57.009 56.100 -0.019 0.000 0.951 118 R CB -0.627 29.675 30.300 0.003 0.000 0.851 118 R HN 0.244 nan 8.270 nan 0.000 0.434 119 I N 1.089 121.590 120.570 -0.115 0.000 2.208 119 I HA -0.248 3.922 4.170 0.000 0.000 0.245 119 I C 2.359 178.487 176.117 0.017 0.000 1.097 119 I CA 1.088 62.307 61.300 -0.136 0.000 1.363 119 I CB -0.832 37.108 38.000 -0.099 0.000 1.051 119 I HN 0.015 nan 8.210 nan 0.000 0.413 120 I N 0.391 120.964 120.570 0.005 0.000 2.179 120 I HA -0.267 3.903 4.170 0.000 0.000 0.242 120 I C 2.622 178.916 176.117 0.296 0.000 1.088 120 I CA 1.457 62.849 61.300 0.154 0.000 1.357 120 I CB -1.350 36.672 38.000 0.037 0.000 1.051 120 I HN 0.058 nan 8.210 nan 0.000 0.409 121 F N 1.447 121.511 119.950 0.190 0.000 2.126 121 F HA -0.222 4.306 4.527 0.000 0.000 0.299 121 F C 2.657 178.558 175.800 0.168 0.000 1.096 121 F CA 1.513 59.609 58.000 0.160 0.000 1.255 121 F CB -1.217 37.821 39.000 0.063 0.000 0.997 121 F HN 0.147 nan 8.300 nan 0.000 0.479 122 E N -0.042 120.314 120.200 0.261 0.000 2.051 122 E HA -0.193 4.157 4.350 0.000 0.000 0.192 122 E C 2.377 179.100 176.600 0.205 0.000 0.991 122 E CA 2.005 58.482 56.400 0.129 0.000 0.799 122 E CB -0.647 28.993 29.700 -0.099 0.000 0.748 122 E HN 0.209 nan 8.360 nan 0.000 0.449 123 T N -0.766 114.009 114.554 0.369 0.000 2.788 123 T HA -0.195 4.155 4.350 0.000 0.000 0.268 123 T C 1.687 176.490 174.700 0.172 0.000 1.044 123 T CA 1.494 63.838 62.100 0.407 0.000 1.139 123 T CB -0.385 68.896 68.868 0.687 0.000 0.867 123 T HN 0.321 nan 8.240 nan 0.000 0.454 124 H N 0.428 119.716 119.070 0.363 0.000 2.387 124 H HA 0.005 4.562 4.556 0.000 0.000 0.299 124 H C 2.559 178.016 175.328 0.215 0.000 1.090 124 H CA 1.495 57.785 56.048 0.403 0.000 1.332 124 H CB 0.132 30.138 29.762 0.407 0.000 1.386 124 H HN 0.462 nan 8.280 nan 0.000 0.516 125 Q N 0.460 120.411 119.800 0.250 0.000 2.123 125 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 125 Q C 2.532 178.536 176.000 0.007 0.000 0.966 125 Q CA 1.015 56.894 55.803 0.126 0.000 0.845 125 Q CB -0.015 28.780 28.738 0.096 0.000 0.907 125 Q HN 0.647 nan 8.270 nan 0.000 0.439 126 I N -3.452 117.036 120.570 -0.136 0.000 3.030 126 I HA -0.033 4.137 4.170 0.000 0.000 0.270 126 I C 1.154 176.924 176.117 -0.579 0.000 1.211 126 I CA 1.035 62.134 61.300 -0.335 0.000 1.479 126 I CB -0.147 37.619 38.000 -0.389 0.000 1.105 126 I HN 0.047 nan 8.210 nan 0.000 0.447 127 H N -0.776 117.989 119.070 -0.509 0.000 2.695 127 H HA 0.294 4.850 4.556 0.000 0.000 0.267 127 H C 0.851 175.868 175.328 -0.518 0.000 0.973 127 H CA 0.590 56.059 56.048 -0.966 0.000 1.223 127 H CB 0.557 29.214 29.762 -1.841 0.000 1.442 127 H HN 0.237 nan 8.280 nan 0.000 0.478 128 F N -0.772 119.257 119.950 0.131 0.000 2.778 128 F HA 0.407 4.934 4.527 0.000 0.000 0.314 128 F C 2.140 178.119 175.800 0.298 0.000 1.073 128 F CA 0.339 58.464 58.000 0.209 0.000 1.218 128 F CB -0.161 38.941 39.000 0.170 0.000 1.037 128 F HN 0.087 nan 8.300 nan 0.000 0.594 129 A N 0.235 123.284 122.820 0.381 0.000 2.019 129 A HA -0.136 4.184 4.320 0.000 0.000 0.219 129 A C 1.607 179.342 177.584 0.251 0.000 1.164 129 A CA 1.737 53.959 52.037 0.308 0.000 0.644 129 A CB -0.546 18.582 19.000 0.213 0.000 0.805 129 A HN 0.335 nan 8.150 nan 0.000 0.449 130 N N -0.790 118.050 118.700 0.232 0.000 2.275 130 N HA 0.140 4.880 4.740 0.000 0.000 0.236 130 N C -0.759 174.873 175.510 0.204 0.000 1.154 130 N CA -0.051 53.111 53.050 0.187 0.000 0.866 130 N CB 0.153 38.723 38.487 0.140 0.000 1.093 130 N HN 0.325 nan 8.380 nan 0.000 0.515 131 c N 0.777 119.549 118.600 0.286 0.000 2.605 131 c HA 0.250 4.820 4.570 0.000 0.000 0.404 131 c C 1.435 175.727 174.090 0.335 0.000 1.284 131 c CA -0.601 55.894 56.329 0.276 0.000 2.199 131 c CB 0.671 43.347 42.510 0.276 0.000 2.647 131 c HN 0.288 nan 8.230 nan 0.000 0.604 132 S N 1.597 117.453 115.700 0.259 0.000 2.549 132 S HA 0.224 4.694 4.470 0.000 0.000 0.279 132 S C 0.979 175.840 174.600 0.435 0.000 1.321 132 S CA -0.569 57.786 58.200 0.259 0.000 1.054 132 S CB 0.228 63.526 63.200 0.164 0.000 0.899 132 S HN 0.617 nan 8.310 nan 0.000 0.497 133 L N 4.024 125.431 121.223 0.306 0.000 2.291 133 L HA 0.119 4.459 4.340 0.000 0.000 0.214 133 L C -0.048 176.958 176.870 0.226 0.000 1.120 133 L CA 0.393 55.368 54.840 0.226 0.000 0.799 133 L CB -0.206 41.869 42.059 0.027 0.000 0.925 133 L HN 0.434 nan 8.230 nan 0.000 0.446 134 V N -0.074 119.959 119.914 0.199 0.000 2.444 134 V HA 0.227 4.347 4.120 0.000 0.000 0.294 134 V C 0.144 176.330 176.094 0.153 0.000 1.022 134 V CA -0.783 61.620 62.300 0.171 0.000 0.850 134 V CB 1.775 33.657 31.823 0.097 0.000 0.992 134 V HN 0.159 nan 8.190 nan 0.000 0.426 135 Q N 0.000 119.893 119.800 0.155 0.000 2.315 135 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 135 Q CA 0.000 55.856 55.803 0.089 0.000 1.022 135 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 135 Q HN 0.000 nan 8.270 nan 0.000 0.481