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 3dac_1_M DATA FIRST_RESID 22 DATA SEQUENCE TQVHPRAPLL QILKVAGAQE EVFTVKEVMH YLGQYIMMKQ LYDKQRQHIV DATA SEQUENCE HCHDDPLGEL LEVGSFSVKN PSPLYEMLKR NLVIL 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.731 174.700 0.051 0.000 1.109 22 T CA 0.000 62.119 62.100 0.032 0.000 1.349 22 T CB 0.000 68.884 68.868 0.026 0.000 0.612 23 Q N 1.095 120.927 119.800 0.054 0.000 2.230 23 Q HA 0.771 5.112 4.340 0.003 0.000 0.253 23 Q C 0.079 176.137 176.000 0.097 0.000 0.919 23 Q CA -1.087 54.762 55.803 0.077 0.000 0.908 23 Q CB 2.431 31.201 28.738 0.055 0.000 1.245 23 Q HN 0.896 nan 8.270 nan 0.000 0.437 24 V N -1.285 118.718 119.914 0.148 0.000 2.962 24 V HA 0.543 4.665 4.120 0.003 0.000 0.313 24 V C -1.344 174.905 176.094 0.259 0.000 1.099 24 V CA -0.992 61.404 62.300 0.162 0.000 0.971 24 V CB 1.915 33.810 31.823 0.119 0.000 1.028 24 V HN 0.823 nan 8.190 nan 0.000 0.430 25 H N 3.951 123.084 119.070 0.105 0.000 2.595 25 H HA 0.694 5.252 4.556 0.003 0.000 0.313 25 H C -2.908 172.467 175.328 0.078 0.000 1.023 25 H CA -2.127 53.992 56.048 0.117 0.000 1.218 25 H CB 1.944 31.749 29.762 0.072 0.000 1.403 25 H HN 0.568 nan 8.280 nan 0.000 0.477 26 P HA 0.107 nan 4.420 nan 0.000 0.271 26 P C -0.214 176.850 177.300 -0.393 0.000 1.216 26 P CA -0.156 62.787 63.100 -0.261 0.000 0.771 26 P CB 0.698 32.240 31.700 -0.263 0.000 0.864 27 R N 2.110 122.470 120.500 -0.233 0.000 2.734 27 R HA 0.157 4.499 4.340 0.003 0.000 0.266 27 R C 1.663 177.866 176.300 -0.162 0.000 1.044 27 R CA 0.095 56.089 56.100 -0.177 0.000 1.128 27 R CB 0.044 30.285 30.300 -0.098 0.000 1.010 27 R HN 0.495 nan 8.270 nan 0.000 0.461 28 A N 4.579 127.333 122.820 -0.111 0.000 1.903 28 A HA -0.171 4.151 4.320 0.003 0.000 0.219 28 A C -0.559 176.976 177.584 -0.081 0.000 1.191 28 A CA 1.577 53.566 52.037 -0.079 0.000 0.638 28 A CB -1.403 17.574 19.000 -0.037 0.000 0.823 28 A HN 0.616 nan 8.150 nan 0.000 0.451 29 P HA -0.088 nan 4.420 nan 0.000 0.217 29 P C 1.614 178.843 177.300 -0.119 0.000 1.151 29 P CA 0.772 63.823 63.100 -0.081 0.000 0.828 29 P CB -0.087 31.572 31.700 -0.069 0.000 0.788 30 L N -0.817 120.321 121.223 -0.141 0.000 2.072 30 L HA -0.056 4.286 4.340 0.003 0.000 0.205 30 L C 2.139 178.884 176.870 -0.207 0.000 1.079 30 L CA 1.561 56.289 54.840 -0.187 0.000 0.752 30 L CB -1.575 40.372 42.059 -0.186 0.000 0.906 30 L HN -0.161 nan 8.230 nan 0.000 0.436 31 L N -0.036 121.079 121.223 -0.179 0.000 2.079 31 L HA -0.224 4.118 4.340 0.003 0.000 0.210 31 L C 2.768 179.576 176.870 -0.103 0.000 1.081 31 L CA 2.569 57.322 54.840 -0.146 0.000 0.752 31 L CB -1.252 40.749 42.059 -0.096 0.000 0.896 31 L HN 0.512 nan 8.230 nan 0.000 0.433 32 Q N -0.280 119.467 119.800 -0.090 0.000 2.061 32 Q HA -0.226 4.115 4.340 0.003 0.000 0.204 32 Q C 2.213 178.168 176.000 -0.075 0.000 0.984 32 Q CA 2.625 58.393 55.803 -0.059 0.000 0.846 32 Q CB -1.298 27.412 28.738 -0.046 0.000 0.902 32 Q HN 0.720 nan 8.270 nan 0.000 0.421 33 I N 0.176 120.647 120.570 -0.165 0.000 2.179 33 I HA -0.247 3.924 4.170 0.003 0.000 0.242 33 I C 2.531 178.530 176.117 -0.196 0.000 1.088 33 I CA 1.348 62.463 61.300 -0.307 0.000 1.357 33 I CB -0.164 37.481 38.000 -0.592 0.000 1.051 33 I HN 0.345 nan 8.210 nan 0.000 0.409 34 L N 0.158 121.263 121.223 -0.196 0.000 2.131 34 L HA -0.215 4.126 4.340 0.003 0.000 0.210 34 L C 2.458 179.255 176.870 -0.122 0.000 1.092 34 L CA 1.417 56.153 54.840 -0.172 0.000 0.759 34 L CB -0.603 41.243 42.059 -0.355 0.000 0.903 34 L HN 0.208 nan 8.230 nan 0.000 0.435 35 K N -0.356 120.005 120.400 -0.066 0.000 2.103 35 K HA -0.074 4.247 4.320 0.003 0.000 0.204 35 K C 2.098 178.717 176.600 0.032 0.000 1.052 35 K CA 0.776 57.049 56.287 -0.023 0.000 0.945 35 K CB -0.086 32.414 32.500 0.000 0.000 0.722 35 K HN 0.058 nan 8.250 nan 0.000 0.443 36 V N 1.660 121.621 119.914 0.077 0.000 2.282 36 V HA -0.275 3.847 4.120 0.003 0.000 0.249 36 V C 2.141 178.335 176.094 0.167 0.000 1.057 36 V CA 2.158 64.544 62.300 0.143 0.000 1.032 36 V CB -0.631 31.351 31.823 0.265 0.000 0.645 36 V HN 0.360 nan 8.190 nan 0.000 0.447 37 A N -0.964 121.990 122.820 0.225 0.000 2.239 37 A HA 0.355 4.677 4.320 0.003 0.000 0.209 37 A C 1.893 179.631 177.584 0.257 0.000 1.171 37 A CA 1.177 53.368 52.037 0.258 0.000 0.768 37 A CB -0.596 18.614 19.000 0.349 0.000 0.790 37 A HN 1.256 nan 8.150 nan 0.000 0.478 38 G N -2.491 106.389 108.800 0.134 0.000 2.179 38 G HA2 0.138 4.100 3.960 0.003 0.000 0.220 38 G HA3 0.138 4.100 3.960 0.003 0.000 0.220 38 G C 0.385 175.292 174.900 0.013 0.000 0.990 38 G CA 0.045 45.227 45.100 0.136 0.000 0.646 38 G HN 1.562 nan 8.290 nan 0.000 0.517 39 A N 0.229 122.845 122.820 -0.340 0.000 2.488 39 A HA 0.614 4.935 4.320 0.003 0.000 0.249 39 A C 1.208 178.704 177.584 -0.145 0.000 1.083 39 A CA 0.671 52.358 52.037 -0.584 0.000 0.768 39 A CB 0.382 18.934 19.000 -0.748 0.000 1.017 39 A HN 0.268 nan 8.150 nan 0.000 0.496 40 Q N 0.514 120.264 119.800 -0.083 0.000 2.319 40 Q HA 0.134 4.476 4.340 0.003 0.000 0.209 40 Q C 0.963 176.910 176.000 -0.088 0.000 0.884 40 Q CA 0.948 56.725 55.803 -0.044 0.000 0.938 40 Q CB 0.059 28.790 28.738 -0.012 0.000 1.098 40 Q HN 0.968 nan 8.270 nan 0.000 0.517 41 E N 1.106 121.182 120.200 -0.206 0.000 2.314 41 E HA 0.157 4.509 4.350 0.003 0.000 0.262 41 E C 0.510 176.923 176.600 -0.311 0.000 1.093 41 E CA -0.247 55.920 56.400 -0.388 0.000 0.908 41 E CB 0.598 29.842 29.700 -0.760 0.000 1.091 41 E HN 0.001 nan 8.360 nan 0.000 0.425 42 E N -0.576 119.492 120.200 -0.221 0.000 2.330 42 E HA 0.145 4.496 4.350 0.003 0.000 0.200 42 E C 0.120 176.816 176.600 0.161 0.000 0.922 42 E CA 0.351 56.791 56.400 0.067 0.000 0.935 42 E CB 1.031 30.782 29.700 0.085 0.000 0.917 42 E HN 0.321 nan 8.360 nan 0.000 0.491 43 V N 1.769 121.605 119.914 -0.130 0.000 2.513 43 V HA 0.428 4.550 4.120 0.003 0.000 0.299 43 V C -0.654 175.286 176.094 -0.257 0.000 1.035 43 V CA -0.542 61.766 62.300 0.012 0.000 0.889 43 V CB 1.224 33.046 31.823 -0.001 0.000 0.988 43 V HN -0.065 nan 8.190 nan 0.000 0.440 44 F N 0.800 120.799 119.950 0.082 0.000 2.620 44 F HA 0.628 5.156 4.527 0.002 0.000 0.320 44 F C 0.579 176.421 175.800 0.071 0.000 1.069 44 F CA -0.844 57.207 58.000 0.085 0.000 0.953 44 F CB 2.195 41.254 39.000 0.100 0.000 1.322 44 F HN 0.521 nan 8.300 nan 0.000 0.479 45 T N -1.769 112.949 114.554 0.273 0.000 2.899 45 T HA 0.323 4.675 4.350 0.003 0.000 0.284 45 T C 0.854 175.668 174.700 0.189 0.000 1.004 45 T CA -0.727 61.481 62.100 0.180 0.000 1.043 45 T CB 1.418 70.357 68.868 0.119 0.000 1.013 45 T HN 0.349 nan 8.240 nan 0.000 0.518 46 V N 1.678 121.663 119.914 0.118 0.000 2.392 46 V HA -0.166 3.956 4.120 0.003 0.000 0.249 46 V C 2.834 178.988 176.094 0.101 0.000 1.059 46 V CA 2.278 64.632 62.300 0.090 0.000 1.051 46 V CB -0.980 30.874 31.823 0.052 0.000 0.658 46 V HN 1.052 nan 8.190 nan 0.000 0.455 47 K N 0.262 120.721 120.400 0.098 0.000 2.063 47 K HA -0.265 4.057 4.320 0.003 0.000 0.208 47 K C 2.086 178.767 176.600 0.134 0.000 1.048 47 K CA 2.162 58.506 56.287 0.095 0.000 0.928 47 K CB -0.169 32.371 32.500 0.066 0.000 0.713 47 K HN 0.584 nan 8.250 nan 0.000 0.442 48 E N -0.066 120.249 120.200 0.191 0.000 2.106 48 E HA -0.141 4.211 4.350 0.003 0.000 0.192 48 E C 1.989 178.812 176.600 0.372 0.000 0.984 48 E CA 1.233 57.818 56.400 0.308 0.000 0.806 48 E CB 0.106 30.089 29.700 0.472 0.000 0.750 48 E HN 0.108 nan 8.360 nan 0.000 0.458 49 V N 1.243 121.292 119.914 0.225 0.000 2.343 49 V HA -0.283 3.839 4.120 0.003 0.000 0.247 49 V C 2.276 178.418 176.094 0.080 0.000 1.051 49 V CA 1.373 63.697 62.300 0.041 0.000 1.036 49 V CB -0.338 31.443 31.823 -0.070 0.000 0.654 49 V HN 0.347 nan 8.190 nan 0.000 0.451 50 M N -0.483 119.176 119.600 0.098 0.000 2.117 50 M HA -0.161 4.321 4.480 0.003 0.000 0.262 50 M C 2.225 178.572 176.300 0.079 0.000 1.065 50 M CA 2.090 57.443 55.300 0.088 0.000 1.114 50 M CB -1.520 31.142 32.600 0.102 0.000 1.361 50 M HN 0.580 nan 8.290 nan 0.000 0.408 51 H N -0.040 119.024 119.070 -0.011 0.000 2.290 51 H HA -0.213 4.344 4.556 0.002 0.000 0.298 51 H C 1.712 176.963 175.328 -0.128 0.000 1.087 51 H CA 2.364 58.342 56.048 -0.117 0.000 1.291 51 H CB -0.362 29.247 29.762 -0.255 0.000 1.369 51 H HN 0.300 nan 8.280 nan 0.000 0.492 52 Y N -0.029 120.261 120.300 -0.017 0.000 2.293 52 Y HA -0.084 4.467 4.550 0.002 0.000 0.291 52 Y C 2.602 178.475 175.900 -0.045 0.000 1.137 52 Y CA 0.976 59.036 58.100 -0.065 0.000 1.202 52 Y CB -0.305 38.181 38.460 0.044 0.000 0.990 52 Y HN 0.203 nan 8.280 nan 0.000 0.537 53 L N -1.106 120.169 121.223 0.086 0.000 2.046 53 L HA -0.172 4.170 4.340 0.003 0.000 0.208 53 L C 2.687 179.625 176.870 0.113 0.000 1.077 53 L CA 1.362 56.246 54.840 0.074 0.000 0.747 53 L CB -1.108 40.967 42.059 0.027 0.000 0.896 53 L HN 0.317 nan 8.230 nan 0.000 0.432 54 G N -1.015 107.806 108.800 0.035 0.000 2.446 54 G HA2 -0.266 3.696 3.960 0.003 0.000 0.217 54 G HA3 -0.266 3.696 3.960 0.003 0.000 0.217 54 G C 1.499 176.398 174.900 -0.002 0.000 1.168 54 G CA 0.319 45.427 45.100 0.013 0.000 0.771 54 G HN 0.265 nan 8.290 nan 0.000 0.551 55 Q N -0.477 119.270 119.800 -0.088 0.000 2.050 55 Q HA -0.139 4.203 4.340 0.003 0.000 0.202 55 Q C 2.197 178.248 176.000 0.086 0.000 0.980 55 Q CA 1.356 57.130 55.803 -0.049 0.000 0.840 55 Q CB -0.633 28.047 28.738 -0.097 0.000 0.898 55 Q HN 0.683 nan 8.270 nan 0.000 0.424 56 Y N 0.967 121.280 120.300 0.022 0.000 2.145 56 Y HA -0.204 4.349 4.550 0.005 0.000 0.286 56 Y C 2.170 178.094 175.900 0.041 0.000 1.145 56 Y CA 1.461 59.583 58.100 0.037 0.000 1.148 56 Y CB -0.309 38.173 38.460 0.036 0.000 0.981 56 Y HN 0.005 nan 8.280 nan 0.000 0.507 57 I N -0.245 120.454 120.570 0.214 0.000 2.226 57 I HA -0.362 3.809 4.170 0.003 0.000 0.245 57 I C 2.634 178.818 176.117 0.112 0.000 1.100 57 I CA 1.925 63.312 61.300 0.145 0.000 1.374 57 I CB -0.336 37.785 38.000 0.202 0.000 1.057 57 I HN 0.390 nan 8.210 nan 0.000 0.413 58 M N 0.258 119.936 119.600 0.130 0.000 2.099 58 M HA -0.229 4.253 4.480 0.003 0.000 0.262 58 M C 2.405 178.760 176.300 0.092 0.000 1.067 58 M CA 1.904 57.318 55.300 0.189 0.000 1.124 58 M CB -0.029 32.624 32.600 0.088 0.000 1.353 58 M HN 0.086 nan 8.290 nan 0.000 0.410 59 M N -0.220 119.378 119.600 -0.004 0.000 2.117 59 M HA -0.215 4.267 4.480 0.003 0.000 0.262 59 M C 1.729 177.949 176.300 -0.132 0.000 1.065 59 M CA 1.684 56.950 55.300 -0.057 0.000 1.114 59 M CB -0.295 32.265 32.600 -0.067 0.000 1.361 59 M HN 0.167 nan 8.290 nan 0.000 0.408 60 K N 0.102 120.360 120.400 -0.237 0.000 2.444 60 K HA 0.049 4.371 4.320 0.003 0.000 0.193 60 K C -0.087 176.371 176.600 -0.237 0.000 1.024 60 K CA 0.165 56.283 56.287 -0.282 0.000 1.077 60 K CB 0.217 32.427 32.500 -0.484 0.000 0.833 60 K HN 0.375 nan 8.250 nan 0.000 0.517 61 Q N 0.256 119.917 119.800 -0.232 0.000 2.451 61 Q HA -0.191 4.151 4.340 0.003 0.000 0.305 61 Q C 0.429 176.125 176.000 -0.506 0.000 1.345 61 Q CA 0.087 55.614 55.803 -0.460 0.000 0.854 61 Q CB -1.888 26.629 28.738 -0.368 0.000 1.162 61 Q HN 0.369 nan 8.270 nan 0.000 0.440 62 L N -0.591 120.435 121.223 -0.327 0.000 2.341 62 L HA 0.018 4.359 4.340 0.003 0.000 0.214 62 L C 1.087 177.856 176.870 -0.168 0.000 1.115 62 L CA 0.205 54.931 54.840 -0.189 0.000 0.820 62 L CB -0.310 41.710 42.059 -0.064 0.000 0.944 62 L HN 0.408 nan 8.230 nan 0.000 0.452 63 Y N -0.329 119.922 120.300 -0.081 0.000 2.578 63 Y HA 0.087 4.638 4.550 0.000 0.000 0.339 63 Y C 0.526 176.399 175.900 -0.044 0.000 1.231 63 Y CA -1.433 56.592 58.100 -0.126 0.000 1.461 63 Y CB -0.298 38.092 38.460 -0.116 0.000 1.323 63 Y HN -0.037 nan 8.280 nan 0.000 0.590 64 D N 2.338 122.782 120.400 0.074 0.000 2.458 64 D HA -0.051 4.591 4.640 0.003 0.000 0.243 64 D C 0.550 176.951 176.300 0.167 0.000 1.146 64 D CA 0.036 54.120 54.000 0.141 0.000 0.877 64 D CB 1.082 41.929 40.800 0.079 0.000 1.176 64 D HN 0.717 nan 8.370 nan 0.000 0.461 65 K N 2.955 123.417 120.400 0.102 0.000 2.147 65 K HA -0.156 4.166 4.320 0.003 0.000 0.205 65 K C 1.929 178.596 176.600 0.111 0.000 1.049 65 K CA 1.299 57.662 56.287 0.126 0.000 0.936 65 K CB -0.112 32.415 32.500 0.046 0.000 0.722 65 K HN 0.534 nan 8.250 nan 0.000 0.446 66 Q N -0.513 119.331 119.800 0.073 0.000 2.226 66 Q HA 0.200 4.542 4.340 0.003 0.000 0.199 66 Q C 0.413 176.443 176.000 0.049 0.000 0.945 66 Q CA 0.954 56.789 55.803 0.053 0.000 0.861 66 Q CB 0.441 29.202 28.738 0.039 0.000 0.953 66 Q HN 0.272 nan 8.270 nan 0.000 0.490 67 R N 1.186 121.702 120.500 0.027 0.000 2.396 67 R HA 0.274 4.616 4.340 0.003 0.000 0.292 67 R C -0.032 176.200 176.300 -0.114 0.000 1.240 67 R CA -0.055 56.041 56.100 -0.007 0.000 1.270 67 R CB 0.693 30.969 30.300 -0.040 0.000 1.108 67 R HN 0.196 nan 8.270 nan 0.000 0.573 68 Q N 1.449 121.249 119.800 0.000 0.000 2.482 68 Q HA -0.079 4.262 4.340 0.003 0.000 0.209 68 Q C 1.289 177.245 176.000 -0.074 0.000 0.961 68 Q CA 0.617 56.404 55.803 -0.027 0.000 0.945 68 Q CB 0.217 28.908 28.738 -0.079 0.000 1.012 68 Q HN 0.679 nan 8.270 nan 0.000 0.515 69 H N -0.555 118.467 119.070 -0.081 0.000 2.546 69 H HA 0.057 4.614 4.556 0.003 0.000 0.277 69 H C 0.441 175.662 175.328 -0.179 0.000 1.004 69 H CA 0.105 56.089 56.048 -0.107 0.000 1.231 69 H CB 0.178 29.897 29.762 -0.072 0.000 1.382 69 H HN 0.038 nan 8.280 nan 0.000 0.580 70 I N 2.852 123.028 120.570 -0.658 0.000 2.342 70 I HA 0.124 4.296 4.170 0.003 0.000 0.291 70 I C -0.075 175.690 176.117 -0.587 0.000 1.010 70 I CA -0.889 60.040 61.300 -0.618 0.000 1.308 70 I CB 1.666 39.296 38.000 -0.616 0.000 1.400 70 I HN -0.104 nan 8.210 nan 0.000 0.488 71 V N 6.528 125.994 119.914 -0.746 0.000 2.378 71 V HA 0.286 4.408 4.120 0.003 0.000 0.288 71 V C -0.073 175.702 176.094 -0.532 0.000 1.016 71 V CA -0.751 61.162 62.300 -0.645 0.000 0.840 71 V CB 1.325 32.603 31.823 -0.907 0.000 0.994 71 V HN 0.541 nan 8.190 nan 0.000 0.431 72 H N 4.090 123.081 119.070 -0.131 0.000 2.705 72 H HA 0.221 4.778 4.556 0.002 0.000 0.291 72 H C 0.523 175.808 175.328 -0.073 0.000 1.085 72 H CA -0.309 55.722 56.048 -0.028 0.000 1.357 72 H CB 1.252 31.019 29.762 0.008 0.000 1.419 72 H HN 0.931 nan 8.280 nan 0.000 0.462 73 C N 1.233 120.598 119.300 0.108 0.000 3.385 73 C HA 0.163 4.625 4.460 0.003 0.000 0.288 73 C C 1.007 176.015 174.990 0.030 0.000 1.429 73 C CA -0.856 58.199 59.018 0.061 0.000 1.778 73 C CB -2.068 25.775 27.740 0.172 0.000 2.503 73 C HN 0.837 nan 8.230 nan 0.000 0.646 74 H N 0.187 119.312 119.070 0.091 0.000 2.948 74 H HA 0.372 4.930 4.556 0.003 0.000 0.351 74 H C 0.126 175.480 175.328 0.044 0.000 1.079 74 H CA 1.014 57.098 56.048 0.060 0.000 1.407 74 H CB -0.299 29.491 29.762 0.047 0.000 1.373 74 H HN 0.385 nan 8.280 nan 0.000 0.605 75 D N -1.006 119.433 120.400 0.064 0.000 2.811 75 D HA -0.231 4.411 4.640 0.003 0.000 0.231 75 D C -0.900 175.374 176.300 -0.044 0.000 1.157 75 D CA 1.606 55.611 54.000 0.009 0.000 0.716 75 D CB -0.721 40.096 40.800 0.029 0.000 1.077 75 D HN 0.785 nan 8.370 nan 0.000 0.428 76 D N -1.882 118.510 120.400 -0.014 0.000 2.732 76 D HA 0.201 4.843 4.640 0.003 0.000 0.229 76 D C -2.091 174.245 176.300 0.060 0.000 1.152 76 D CA -2.143 51.875 54.000 0.029 0.000 0.854 76 D CB 2.091 42.917 40.800 0.043 0.000 1.590 76 D HN -0.310 nan 8.370 nan 0.000 0.468 77 P HA -0.113 nan 4.420 nan 0.000 0.218 77 P C 1.564 178.869 177.300 0.009 0.000 1.146 77 P CA 0.446 63.570 63.100 0.039 0.000 0.813 77 P CB 0.250 31.974 31.700 0.040 0.000 0.778 78 L N -0.168 121.078 121.223 0.039 0.000 2.083 78 L HA -0.032 4.310 4.340 0.003 0.000 0.209 78 L C 2.219 179.105 176.870 0.026 0.000 1.083 78 L CA 2.329 57.166 54.840 -0.005 0.000 0.752 78 L CB -1.660 40.454 42.059 0.091 0.000 0.899 78 L HN -0.037 nan 8.230 nan 0.000 0.433 79 G N -1.416 107.424 108.800 0.066 0.000 2.422 79 G HA2 -0.261 3.701 3.960 0.003 0.000 0.218 79 G HA3 -0.261 3.701 3.960 0.003 0.000 0.218 79 G C 1.378 176.300 174.900 0.037 0.000 1.146 79 G CA 0.880 46.023 45.100 0.071 0.000 0.769 79 G HN 0.448 nan 8.290 nan 0.000 0.547 80 E N 0.351 120.564 120.200 0.022 0.000 2.085 80 E HA -0.038 4.313 4.350 0.003 0.000 0.194 80 E C 2.727 179.318 176.600 -0.014 0.000 0.994 80 E CA 0.978 57.382 56.400 0.006 0.000 0.801 80 E CB -0.334 29.367 29.700 0.002 0.000 0.743 80 E HN 0.552 nan 8.360 nan 0.000 0.453 81 L N -0.384 120.819 121.223 -0.034 0.000 2.072 81 L HA -0.024 4.317 4.340 0.003 0.000 0.205 81 L C 2.570 179.403 176.870 -0.062 0.000 1.079 81 L CA 1.070 55.876 54.840 -0.057 0.000 0.752 81 L CB -0.333 41.672 42.059 -0.090 0.000 0.906 81 L HN 0.230 nan 8.230 nan 0.000 0.436 82 L N -0.700 120.488 121.223 -0.059 0.000 2.313 82 L HA -0.091 4.250 4.340 0.003 0.000 0.214 82 L C 0.800 177.645 176.870 -0.042 0.000 1.119 82 L CA 0.483 55.274 54.840 -0.083 0.000 0.809 82 L CB -0.280 41.723 42.059 -0.094 0.000 0.933 82 L HN 0.314 nan 8.230 nan 0.000 0.449 83 E N -0.878 119.315 120.200 -0.012 0.000 3.170 83 E HA -0.201 4.151 4.350 0.003 0.000 0.284 83 E C -0.280 176.333 176.600 0.023 0.000 0.967 83 E CA 0.543 56.945 56.400 0.004 0.000 0.919 83 E CB -1.975 27.721 29.700 -0.007 0.000 1.469 83 E HN 0.446 nan 8.360 nan 0.000 0.444 84 V N -4.777 115.163 119.914 0.044 0.000 2.962 84 V HA 0.779 4.901 4.120 0.003 0.000 0.313 84 V C 1.126 177.293 176.094 0.120 0.000 1.099 84 V CA -0.186 62.158 62.300 0.074 0.000 0.971 84 V CB 2.019 33.889 31.823 0.079 0.000 1.028 84 V HN 0.015 nan 8.190 nan 0.000 0.430 85 G N 1.461 110.340 108.800 0.131 0.000 2.551 85 G HA2 0.385 4.347 3.960 0.003 0.000 0.216 85 G HA3 0.385 4.347 3.960 0.003 0.000 0.216 85 G C 0.518 175.561 174.900 0.238 0.000 1.137 85 G CA 0.834 46.049 45.100 0.191 0.000 0.798 85 G HN 1.541 nan 8.290 nan 0.000 0.536 86 S N -1.067 114.744 115.700 0.184 0.000 2.596 86 S HA 0.758 5.230 4.470 0.003 0.000 0.270 86 S C -1.039 173.667 174.600 0.177 0.000 1.155 86 S CA -1.028 57.246 58.200 0.123 0.000 0.827 86 S CB 1.952 65.179 63.200 0.045 0.000 1.130 86 S HN 0.840 nan 8.310 nan 0.000 0.467 87 F N -1.237 118.674 119.950 -0.064 0.000 2.686 87 F HA 0.859 5.388 4.527 0.003 0.000 0.311 87 F C -0.732 175.022 175.800 -0.076 0.000 1.128 87 F CA -0.833 57.132 58.000 -0.058 0.000 0.946 87 F CB 1.358 40.326 39.000 -0.055 0.000 1.336 87 F HN 0.717 nan 8.300 nan 0.000 0.457 88 S N 1.021 116.765 115.700 0.074 0.000 2.462 88 S HA 0.460 4.932 4.470 0.003 0.000 0.294 88 S C 0.549 175.244 174.600 0.158 0.000 1.144 88 S CA -0.543 57.671 58.200 0.023 0.000 1.088 88 S CB 1.495 64.777 63.200 0.137 0.000 1.009 88 S HN 0.690 nan 8.310 nan 0.000 0.484 89 V N 5.997 125.950 119.914 0.066 0.000 2.568 89 V HA -0.131 3.991 4.120 0.003 0.000 0.253 89 V C 1.935 178.090 176.094 0.102 0.000 1.072 89 V CA 1.761 64.139 62.300 0.130 0.000 1.084 89 V CB -0.598 31.268 31.823 0.071 0.000 0.676 89 V HN 0.812 nan 8.190 nan 0.000 0.469 90 K N 0.066 120.523 120.400 0.095 0.000 2.426 90 K HA 0.082 4.404 4.320 0.003 0.000 0.193 90 K C 0.971 177.605 176.600 0.056 0.000 1.028 90 K CA 0.257 56.574 56.287 0.050 0.000 1.047 90 K CB 0.011 32.506 32.500 -0.008 0.000 0.821 90 K HN 0.466 nan 8.250 nan 0.000 0.513 91 N N 1.320 120.067 118.700 0.080 0.000 2.757 91 N HA 0.120 4.862 4.740 0.003 0.000 0.296 91 N C -2.214 173.318 175.510 0.037 0.000 1.874 91 N CA -1.321 51.767 53.050 0.064 0.000 0.885 91 N CB 0.883 39.414 38.487 0.074 0.000 1.242 91 N HN -0.109 nan 8.380 nan 0.000 0.488 92 P HA -0.029 nan 4.420 nan 0.000 0.245 92 P C 1.370 178.386 177.300 -0.474 0.000 1.212 92 P CA 0.421 63.344 63.100 -0.294 0.000 0.774 92 P CB 0.243 31.641 31.700 -0.503 0.000 0.999 93 S N 1.403 116.998 115.700 -0.176 0.000 2.374 93 S HA -0.105 4.366 4.470 0.003 0.000 0.227 93 S C -0.405 174.126 174.600 -0.114 0.000 1.037 93 S CA 1.253 59.422 58.200 -0.050 0.000 1.024 93 S CB -2.367 60.862 63.200 0.047 0.000 0.861 93 S HN 0.167 nan 8.310 nan 0.000 0.456 94 P HA -0.054 nan 4.420 nan 0.000 0.216 94 P C 1.761 178.878 177.300 -0.305 0.000 1.150 94 P CA 0.696 63.679 63.100 -0.195 0.000 0.837 94 P CB -0.238 31.348 31.700 -0.191 0.000 0.786 95 L N -0.848 120.068 121.223 -0.511 0.000 1.994 95 L HA -0.157 4.185 4.340 0.003 0.000 0.208 95 L C 2.614 179.346 176.870 -0.231 0.000 1.071 95 L CA 1.797 56.329 54.840 -0.514 0.000 0.745 95 L CB -1.634 40.018 42.059 -0.680 0.000 0.892 95 L HN -0.077 nan 8.230 nan 0.000 0.431 96 Y N -0.543 119.677 120.300 -0.133 0.000 2.200 96 Y HA -0.225 4.327 4.550 0.003 0.000 0.290 96 Y C 2.623 178.478 175.900 -0.075 0.000 1.137 96 Y CA 0.838 58.888 58.100 -0.083 0.000 1.163 96 Y CB -0.409 38.020 38.460 -0.053 0.000 0.988 96 Y HN 0.177 nan 8.280 nan 0.000 0.518 97 E N -0.014 120.229 120.200 0.071 0.000 2.106 97 E HA -0.233 4.119 4.350 0.003 0.000 0.192 97 E C 2.066 178.656 176.600 -0.017 0.000 0.984 97 E CA 1.127 57.539 56.400 0.019 0.000 0.806 97 E CB -0.442 29.257 29.700 -0.002 0.000 0.750 97 E HN 0.450 nan 8.360 nan 0.000 0.458 98 M N 0.168 119.734 119.600 -0.056 0.000 2.086 98 M HA -0.083 4.399 4.480 0.003 0.000 0.261 98 M C 2.202 178.469 176.300 -0.056 0.000 1.067 98 M CA 1.680 56.935 55.300 -0.074 0.000 1.116 98 M CB -0.666 31.857 32.600 -0.127 0.000 1.348 98 M HN 0.253 nan 8.290 nan 0.000 0.407 99 L N 0.003 121.205 121.223 -0.035 0.000 2.083 99 L HA -0.249 4.092 4.340 0.003 0.000 0.209 99 L C 2.436 179.299 176.870 -0.012 0.000 1.083 99 L CA 1.284 56.112 54.840 -0.021 0.000 0.752 99 L CB -0.656 41.416 42.059 0.023 0.000 0.899 99 L HN 0.300 nan 8.230 nan 0.000 0.433 100 K N -0.034 120.367 120.400 0.002 0.000 2.063 100 K HA -0.175 4.147 4.320 0.003 0.000 0.208 100 K C 2.203 178.796 176.600 -0.011 0.000 1.048 100 K CA 1.374 57.660 56.287 -0.002 0.000 0.928 100 K CB -0.126 32.376 32.500 0.004 0.000 0.713 100 K HN 0.284 nan 8.250 nan 0.000 0.442 101 R N 0.194 120.683 120.500 -0.019 0.000 2.193 101 R HA 0.035 4.377 4.340 0.003 0.000 0.213 101 R C 1.159 177.439 176.300 -0.033 0.000 1.055 101 R CA 0.706 56.792 56.100 -0.024 0.000 0.995 101 R CB 0.062 30.345 30.300 -0.029 0.000 0.893 101 R HN 0.219 nan 8.270 nan 0.000 0.459 102 N N -0.144 118.529 118.700 -0.044 0.000 2.177 102 N HA 0.146 4.888 4.740 0.003 0.000 0.218 102 N C -0.633 174.835 175.510 -0.070 0.000 1.182 102 N CA 0.134 53.145 53.050 -0.065 0.000 0.882 102 N CB 1.193 39.628 38.487 -0.087 0.000 1.052 102 N HN 0.047 nan 8.380 nan 0.000 0.519 103 L N 1.644 122.842 121.223 -0.041 0.000 2.319 103 L HA 0.464 4.806 4.340 0.003 0.000 0.281 103 L C -0.435 176.440 176.870 0.008 0.000 1.005 103 L CA -0.726 54.101 54.840 -0.022 0.000 0.828 103 L CB 2.404 44.457 42.059 -0.009 0.000 1.227 103 L HN -0.318 nan 8.230 nan 0.000 0.415 104 V N 4.311 124.245 119.914 0.033 0.000 2.406 104 V HA 0.241 4.363 4.120 0.003 0.000 0.272 104 V C 0.592 176.734 176.094 0.081 0.000 1.043 104 V CA -0.454 61.882 62.300 0.061 0.000 0.915 104 V CB 1.556 33.436 31.823 0.095 0.000 0.988 104 V HN 0.443 nan 8.190 nan 0.000 0.466 105 I N 5.949 126.552 120.570 0.056 0.000 2.496 105 I HA 0.212 4.384 4.170 0.003 0.000 0.285 105 I C 0.664 176.813 176.117 0.053 0.000 1.080 105 I CA -0.354 60.978 61.300 0.053 0.000 1.404 105 I CB 0.238 38.258 38.000 0.033 0.000 1.403 105 I HN 0.507 nan 8.210 nan 0.000 0.539 106 L N 0.000 121.256 121.223 0.055 0.000 2.949 106 L HA 0.000 4.342 4.340 0.003 0.000 0.249 106 L CA 0.000 54.862 54.840 0.037 0.000 0.813 106 L CB 0.000 42.080 42.059 0.034 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502