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 2v1s_1_E DATA FIRST_RESID 56 DATA SEQUENCE LGSDLKDAEA VQKFFLEEIQ LGEELLAQGD YEKGVDHLTN AIAVCGQPQQ DATA SEQUENCE LLQVLQQTLP PPVFQMLLTK L 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 56 L HA 0.000 nan 4.340 nan 0.000 0.000 56 L C 0.000 176.867 176.870 -0.004 0.000 0.000 56 L CA 0.000 54.837 54.840 -0.006 0.000 0.000 56 L CB 0.000 42.055 42.059 -0.006 0.000 0.000 57 G N 1.729 110.527 108.800 -0.004 0.000 2.535 57 G HA2 0.036 3.996 3.960 0.000 0.000 0.095 57 G HA3 0.036 3.996 3.960 0.000 0.000 0.095 57 G C -0.147 174.751 174.900 -0.004 0.000 2.409 57 G CA 0.237 45.335 45.100 -0.004 0.000 1.254 57 G HN 0.919 nan 8.290 nan 0.000 0.367 58 S N 1.457 117.155 115.700 -0.003 0.000 2.589 58 S HA 0.291 4.761 4.470 0.000 0.000 0.210 58 S C -1.326 173.273 174.600 -0.001 0.000 0.803 58 S CA -0.514 57.684 58.200 -0.003 0.000 1.061 58 S CB 0.913 64.111 63.200 -0.003 0.000 1.637 58 S HN 0.553 nan 8.310 nan 0.000 0.462 59 D N 1.470 121.869 120.400 -0.000 0.000 2.389 59 D HA 0.249 4.889 4.640 0.000 0.000 0.247 59 D C 1.349 177.651 176.300 0.003 0.000 1.128 59 D CA -0.190 53.811 54.000 0.001 0.000 0.884 59 D CB 0.881 41.682 40.800 0.001 0.000 1.194 59 D HN 0.186 nan 8.370 nan 0.000 0.441 60 L N 3.103 124.328 121.223 0.004 0.000 2.081 60 L HA -0.249 4.091 4.340 0.000 0.000 0.212 60 L C 2.230 179.106 176.870 0.009 0.000 1.080 60 L CA 1.302 56.146 54.840 0.006 0.000 0.754 60 L CB -0.252 41.811 42.059 0.006 0.000 0.893 60 L HN 0.345 nan 8.230 nan 0.000 0.433 61 K N 0.169 120.574 120.400 0.009 0.000 2.057 61 K HA -0.174 4.146 4.320 0.000 0.000 0.207 61 K C 1.720 178.328 176.600 0.014 0.000 1.049 61 K CA 1.510 57.804 56.287 0.012 0.000 0.931 61 K CB -0.244 32.261 32.500 0.009 0.000 0.714 61 K HN 0.234 nan 8.250 nan 0.000 0.440 62 D N -0.121 120.284 120.400 0.009 0.000 2.117 62 D HA -0.132 4.508 4.640 0.000 0.000 0.197 62 D C 1.728 178.038 176.300 0.017 0.000 0.987 62 D CA 1.438 55.443 54.000 0.008 0.000 0.829 62 D CB -0.177 40.624 40.800 0.002 0.000 0.961 62 D HN 0.308 nan 8.370 nan 0.000 0.460 63 A N 1.383 124.211 122.820 0.014 0.000 1.865 63 A HA -0.233 4.087 4.320 0.000 0.000 0.217 63 A C 2.096 179.699 177.584 0.031 0.000 1.191 63 A CA 1.635 53.681 52.037 0.016 0.000 0.623 63 A CB -0.637 18.367 19.000 0.008 0.000 0.826 63 A HN 0.211 nan 8.150 nan 0.000 0.444 64 E N -0.370 119.848 120.200 0.031 0.000 2.085 64 E HA -0.147 4.203 4.350 0.000 0.000 0.194 64 E C 2.313 178.950 176.600 0.061 0.000 0.994 64 E CA 1.013 57.438 56.400 0.041 0.000 0.801 64 E CB -0.307 29.412 29.700 0.032 0.000 0.743 64 E HN 0.631 nan 8.360 nan 0.000 0.453 65 A N 0.859 123.712 122.820 0.055 0.000 1.902 65 A HA -0.134 4.186 4.320 0.000 0.000 0.217 65 A C 2.493 180.147 177.584 0.118 0.000 1.181 65 A CA 1.133 53.212 52.037 0.071 0.000 0.623 65 A CB -0.562 18.460 19.000 0.037 0.000 0.818 65 A HN 0.117 nan 8.150 nan 0.000 0.443 66 V N -0.173 119.804 119.914 0.105 0.000 2.358 66 V HA -0.299 3.821 4.120 0.000 0.000 0.246 66 V C 2.626 178.858 176.094 0.230 0.000 1.047 66 V CA 2.222 64.619 62.300 0.162 0.000 1.035 66 V CB -0.900 30.981 31.823 0.097 0.000 0.658 66 V HN 0.638 nan 8.190 nan 0.000 0.452 67 Q N -0.017 119.875 119.800 0.153 0.000 2.050 67 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 67 Q C 2.333 178.453 176.000 0.201 0.000 0.980 67 Q CA 2.023 57.923 55.803 0.162 0.000 0.840 67 Q CB -0.292 28.499 28.738 0.088 0.000 0.898 67 Q HN 0.603 nan 8.270 nan 0.000 0.424 68 K N 0.344 120.840 120.400 0.159 0.000 2.044 68 K HA -0.229 4.091 4.320 0.000 0.000 0.210 68 K C 1.832 178.529 176.600 0.163 0.000 1.049 68 K CA 1.609 57.979 56.287 0.137 0.000 0.927 68 K CB -0.267 32.303 32.500 0.118 0.000 0.713 68 K HN 0.183 nan 8.250 nan 0.000 0.443 69 F N 0.376 120.379 119.950 0.088 0.000 2.113 69 F HA -0.124 4.404 4.527 0.000 0.000 0.297 69 F C 1.908 177.764 175.800 0.093 0.000 1.103 69 F CA 1.284 59.332 58.000 0.079 0.000 1.248 69 F CB -0.409 38.639 39.000 0.081 0.000 0.999 69 F HN 0.106 nan 8.300 nan 0.000 0.475 70 F N 0.675 120.634 119.950 0.016 0.000 2.091 70 F HA -0.257 4.270 4.527 0.000 0.000 0.299 70 F C 1.994 177.716 175.800 -0.130 0.000 1.103 70 F CA 1.975 59.935 58.000 -0.066 0.000 1.228 70 F CB -0.765 38.261 39.000 0.043 0.000 0.984 70 F HN 0.103 nan 8.300 nan 0.000 0.477 71 L N 0.698 121.860 121.223 -0.101 0.000 2.109 71 L HA -0.091 4.249 4.340 0.000 0.000 0.207 71 L C 2.126 178.852 176.870 -0.239 0.000 1.086 71 L CA 1.764 56.500 54.840 -0.174 0.000 0.760 71 L CB -0.985 41.083 42.059 0.016 0.000 0.910 71 L HN 0.239 nan 8.230 nan 0.000 0.437 72 E N -0.711 119.358 120.200 -0.218 0.000 2.077 72 E HA -0.198 4.152 4.350 0.000 0.000 0.193 72 E C 1.964 178.349 176.600 -0.357 0.000 0.989 72 E CA 1.196 57.453 56.400 -0.238 0.000 0.800 72 E CB -0.015 29.576 29.700 -0.182 0.000 0.746 72 E HN 0.471 nan 8.360 nan 0.000 0.452 73 E N 0.567 120.466 120.200 -0.502 0.000 2.072 73 E HA -0.139 4.211 4.350 0.000 0.000 0.190 73 E C 2.173 178.547 176.600 -0.376 0.000 0.982 73 E CA 0.536 56.648 56.400 -0.479 0.000 0.803 73 E CB -0.109 29.226 29.700 -0.610 0.000 0.755 73 E HN 0.232 nan 8.360 nan 0.000 0.453 74 I N 1.595 121.887 120.570 -0.463 0.000 2.127 74 I HA -0.294 3.876 4.170 0.000 0.000 0.241 74 I C 2.380 178.353 176.117 -0.241 0.000 1.075 74 I CA 1.470 62.549 61.300 -0.369 0.000 1.334 74 I CB -1.176 36.539 38.000 -0.475 0.000 1.040 74 I HN 0.189 nan 8.210 nan 0.000 0.405 75 Q N -0.160 119.499 119.800 -0.236 0.000 2.084 75 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 75 Q C 2.287 178.178 176.000 -0.183 0.000 0.978 75 Q CA 1.262 56.962 55.803 -0.172 0.000 0.844 75 Q CB -0.141 28.508 28.738 -0.148 0.000 0.898 75 Q HN 0.332 nan 8.270 nan 0.000 0.426 76 L N -0.291 120.766 121.223 -0.278 0.000 2.056 76 L HA -0.065 4.275 4.340 0.000 0.000 0.207 76 L C 2.332 179.048 176.870 -0.256 0.000 1.078 76 L CA 1.867 56.490 54.840 -0.361 0.000 0.749 76 L CB -1.101 40.510 42.059 -0.747 0.000 0.901 76 L HN 0.252 nan 8.230 nan 0.000 0.433 77 G N -1.075 107.611 108.800 -0.190 0.000 2.440 77 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 77 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 77 G C 1.548 176.446 174.900 -0.004 0.000 1.154 77 G CA 0.927 46.025 45.100 -0.004 0.000 0.767 77 G HN 0.464 nan 8.290 nan 0.000 0.552 78 E N 0.224 120.396 120.200 -0.047 0.000 2.038 78 E HA -0.186 4.164 4.350 0.000 0.000 0.195 78 E C 2.279 178.872 176.600 -0.011 0.000 1.000 78 E CA 1.390 57.774 56.400 -0.026 0.000 0.803 78 E CB -0.267 29.403 29.700 -0.050 0.000 0.750 78 E HN 0.601 nan 8.360 nan 0.000 0.448 79 E N 0.096 120.273 120.200 -0.038 0.000 2.058 79 E HA -0.213 4.137 4.350 0.000 0.000 0.194 79 E C 2.174 178.773 176.600 -0.003 0.000 0.997 79 E CA 0.978 57.361 56.400 -0.030 0.000 0.801 79 E CB -0.033 29.631 29.700 -0.060 0.000 0.746 79 E HN 0.281 nan 8.360 nan 0.000 0.450 80 L N 0.724 121.953 121.223 0.009 0.000 2.083 80 L HA -0.180 4.160 4.340 0.000 0.000 0.209 80 L C 2.600 179.513 176.870 0.072 0.000 1.083 80 L CA 0.990 55.857 54.840 0.044 0.000 0.752 80 L CB -1.129 40.988 42.059 0.097 0.000 0.899 80 L HN 0.294 nan 8.230 nan 0.000 0.433 81 L N -0.015 121.276 121.223 0.114 0.000 2.046 81 L HA -0.130 4.210 4.340 0.000 0.000 0.208 81 L C 2.762 179.737 176.870 0.175 0.000 1.077 81 L CA 1.975 56.941 54.840 0.211 0.000 0.747 81 L CB -1.521 40.638 42.059 0.167 0.000 0.896 81 L HN 0.202 nan 8.230 nan 0.000 0.432 82 A N -1.438 121.435 122.820 0.088 0.000 1.972 82 A HA -0.213 4.107 4.320 0.000 0.000 0.219 82 A C 2.144 179.744 177.584 0.026 0.000 1.169 82 A CA 1.283 53.354 52.037 0.058 0.000 0.635 82 A CB -0.401 18.616 19.000 0.028 0.000 0.810 82 A HN 0.567 nan 8.150 nan 0.000 0.446 83 Q N -1.956 117.847 119.800 0.005 0.000 2.432 83 Q HA 0.227 4.567 4.340 0.000 0.000 0.205 83 Q C 1.205 177.155 176.000 -0.085 0.000 0.945 83 Q CA 0.469 56.255 55.803 -0.029 0.000 0.924 83 Q CB 0.132 28.855 28.738 -0.024 0.000 1.016 83 Q HN 0.876 nan 8.270 nan 0.000 0.503 84 G N 1.362 110.078 108.800 -0.139 0.000 2.176 84 G HA2 -0.211 3.749 3.960 0.000 0.000 0.232 84 G HA3 -0.211 3.749 3.960 0.000 0.000 0.232 84 G C -0.157 174.429 174.900 -0.524 0.000 0.986 84 G CA 0.059 44.912 45.100 -0.411 0.000 0.643 84 G HN 0.319 nan 8.290 nan 0.000 0.522 85 D N 0.313 120.578 120.400 -0.225 0.000 2.517 85 D HA 0.379 5.019 4.640 0.000 0.000 0.220 85 D C 1.330 177.638 176.300 0.014 0.000 1.158 85 D CA -0.546 53.382 54.000 -0.120 0.000 0.992 85 D CB -0.510 40.271 40.800 -0.032 0.000 1.058 85 D HN 0.522 nan 8.370 nan 0.000 0.516 86 Y N 0.768 121.075 120.300 0.012 0.000 2.242 86 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 86 Y C 2.176 178.079 175.900 0.005 0.000 1.137 86 Y CA -0.008 58.100 58.100 0.012 0.000 1.181 86 Y CB 0.381 38.847 38.460 0.011 0.000 0.989 86 Y HN 0.233 nan 8.280 nan 0.000 0.527 87 E N 0.852 121.135 120.200 0.140 0.000 2.033 87 E HA -0.215 4.135 4.350 0.000 0.000 0.199 87 E C 1.968 178.589 176.600 0.035 0.000 1.011 87 E CA 1.301 57.740 56.400 0.065 0.000 0.815 87 E CB -0.271 29.446 29.700 0.029 0.000 0.755 87 E HN 0.192 nan 8.360 nan 0.000 0.451 88 K N 0.064 120.484 120.400 0.033 0.000 2.103 88 K HA 0.011 4.331 4.320 0.000 0.000 0.204 88 K C 1.979 178.619 176.600 0.065 0.000 1.052 88 K CA 1.089 57.375 56.287 -0.001 0.000 0.945 88 K CB -0.808 31.711 32.500 0.031 0.000 0.722 88 K HN 0.204 nan 8.250 nan 0.000 0.443 89 G N -0.091 108.792 108.800 0.138 0.000 2.446 89 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 89 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 89 G C 1.536 176.505 174.900 0.115 0.000 1.168 89 G CA 1.136 46.337 45.100 0.167 0.000 0.771 89 G HN 0.184 nan 8.290 nan 0.000 0.551 90 V N 1.182 121.142 119.914 0.078 0.000 2.427 90 V HA -0.131 3.989 4.120 0.000 0.000 0.248 90 V C 2.555 178.651 176.094 0.002 0.000 1.051 90 V CA 2.065 64.385 62.300 0.033 0.000 1.048 90 V CB -0.348 31.486 31.823 0.018 0.000 0.666 90 V HN 0.279 nan 8.190 nan 0.000 0.456 91 D N -1.066 119.312 120.400 -0.038 0.000 2.117 91 D HA -0.162 4.478 4.640 0.000 0.000 0.197 91 D C 2.116 178.345 176.300 -0.118 0.000 0.987 91 D CA 1.279 55.218 54.000 -0.102 0.000 0.829 91 D CB -0.295 40.400 40.800 -0.175 0.000 0.961 91 D HN 0.487 nan 8.370 nan 0.000 0.460 92 H N -0.093 118.967 119.070 -0.016 0.000 2.353 92 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 92 H C 2.135 177.412 175.328 -0.084 0.000 1.090 92 H CA 0.566 56.578 56.048 -0.060 0.000 1.327 92 H CB -0.204 29.509 29.762 -0.083 0.000 1.383 92 H HN 0.100 nan 8.280 nan 0.000 0.508 93 L N 0.767 122.027 121.223 0.061 0.000 2.131 93 L HA -0.130 4.210 4.340 0.000 0.000 0.210 93 L C 2.780 179.664 176.870 0.023 0.000 1.092 93 L CA 1.990 56.837 54.840 0.011 0.000 0.759 93 L CB -1.211 40.860 42.059 0.021 0.000 0.903 93 L HN 0.438 nan 8.230 nan 0.000 0.435 94 T N -4.010 110.558 114.554 0.024 0.000 2.857 94 T HA -0.119 4.231 4.350 0.000 0.000 0.266 94 T C 1.841 176.584 174.700 0.073 0.000 1.048 94 T CA 1.078 63.198 62.100 0.034 0.000 1.139 94 T CB -0.342 68.532 68.868 0.010 0.000 0.874 94 T HN 0.188 nan 8.240 nan 0.000 0.455 95 N N 2.429 121.180 118.700 0.085 0.000 2.120 95 N HA 0.043 4.783 4.740 0.000 0.000 0.188 95 N C 2.291 177.927 175.510 0.211 0.000 1.024 95 N CA 1.634 54.791 53.050 0.180 0.000 0.852 95 N CB -0.938 37.679 38.487 0.217 0.000 1.003 95 N HN 0.631 nan 8.380 nan 0.000 0.424 96 A N 1.183 124.043 122.820 0.066 0.000 1.877 96 A HA -0.078 4.242 4.320 0.000 0.000 0.216 96 A C 2.375 180.154 177.584 0.326 0.000 1.186 96 A CA 1.034 53.126 52.037 0.092 0.000 0.620 96 A CB -0.751 18.076 19.000 -0.289 0.000 0.822 96 A HN 0.223 nan 8.150 nan 0.000 0.443 97 I N -0.231 120.462 120.570 0.204 0.000 2.226 97 I HA -0.282 3.888 4.170 0.000 0.000 0.245 97 I C 2.943 179.157 176.117 0.162 0.000 1.100 97 I CA 1.005 62.418 61.300 0.188 0.000 1.374 97 I CB -0.291 37.777 38.000 0.114 0.000 1.057 97 I HN 0.360 nan 8.210 nan 0.000 0.413 98 A N 0.418 123.328 122.820 0.151 0.000 1.986 98 A HA -0.179 4.141 4.320 0.000 0.000 0.220 98 A C 2.127 179.795 177.584 0.140 0.000 1.171 98 A CA 2.053 54.167 52.037 0.128 0.000 0.640 98 A CB -0.913 18.162 19.000 0.125 0.000 0.811 98 A HN 0.427 nan 8.150 nan 0.000 0.451 99 V N -4.304 115.737 119.914 0.211 0.000 3.596 99 V HA 0.257 4.377 4.120 0.000 0.000 0.289 99 V C 0.689 176.848 176.094 0.108 0.000 1.336 99 V CA -0.217 62.194 62.300 0.185 0.000 1.137 99 V CB -1.316 30.689 31.823 0.304 0.000 0.966 99 V HN 0.469 nan 8.190 nan 0.000 0.428 100 C N 1.748 121.103 119.300 0.092 0.000 2.255 100 C HA 0.753 5.213 4.460 0.000 0.000 0.326 100 C C 2.077 177.067 174.990 0.001 0.000 1.258 100 C CA 0.272 59.287 59.018 -0.005 0.000 1.676 100 C CB 0.066 27.825 27.740 0.031 0.000 2.314 100 C HN 0.659 nan 8.230 nan 0.000 0.509 101 G N 3.435 112.220 108.800 -0.025 0.000 2.440 101 G HA2 -0.091 3.869 3.960 0.000 0.000 0.218 101 G HA3 -0.091 3.869 3.960 0.000 0.000 0.218 101 G C 0.625 175.522 174.900 -0.006 0.000 1.154 101 G CA 0.736 45.829 45.100 -0.012 0.000 0.767 101 G HN 0.796 nan 8.290 nan 0.000 0.552 102 Q N 0.215 120.006 119.800 -0.015 0.000 2.798 102 Q HA 0.221 4.561 4.340 0.000 0.000 0.250 102 Q C -2.029 173.974 176.000 0.005 0.000 1.006 102 Q CA -1.423 54.378 55.803 -0.003 0.000 0.759 102 Q CB 2.349 31.082 28.738 -0.008 0.000 1.201 102 Q HN 0.243 nan 8.270 nan 0.000 0.486 103 P HA -0.110 nan 4.420 nan 0.000 0.253 103 P C 0.941 178.278 177.300 0.061 0.000 1.260 103 P CA 0.283 63.414 63.100 0.051 0.000 0.800 103 P CB 0.446 32.187 31.700 0.070 0.000 1.162 104 Q N 1.105 120.932 119.800 0.046 0.000 2.077 104 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 104 Q C 2.045 178.077 176.000 0.054 0.000 0.989 104 Q CA 1.822 57.654 55.803 0.049 0.000 0.853 104 Q CB -0.318 28.440 28.738 0.033 0.000 0.907 104 Q HN 0.307 nan 8.270 nan 0.000 0.418 105 Q N -0.170 119.656 119.800 0.043 0.000 2.119 105 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 105 Q C 2.225 178.261 176.000 0.060 0.000 0.972 105 Q CA 1.105 56.932 55.803 0.040 0.000 0.847 105 Q CB -0.074 28.680 28.738 0.027 0.000 0.903 105 Q HN 0.380 nan 8.270 nan 0.000 0.433 106 L N 0.766 122.040 121.223 0.084 0.000 2.046 106 L HA -0.163 4.177 4.340 0.000 0.000 0.208 106 L C 1.946 178.891 176.870 0.124 0.000 1.077 106 L CA 1.546 56.459 54.840 0.122 0.000 0.747 106 L CB -0.547 41.618 42.059 0.176 0.000 0.896 106 L HN 0.208 nan 8.230 nan 0.000 0.432 107 L N -0.916 120.388 121.223 0.136 0.000 2.042 107 L HA -0.231 4.109 4.340 0.000 0.000 0.210 107 L C 2.728 179.693 176.870 0.158 0.000 1.076 107 L CA 1.333 56.297 54.840 0.207 0.000 0.749 107 L CB -0.538 41.645 42.059 0.208 0.000 0.893 107 L HN 0.439 nan 8.230 nan 0.000 0.432 108 Q N -0.695 119.147 119.800 0.071 0.000 2.079 108 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 108 Q C 2.340 178.310 176.000 -0.049 0.000 0.974 108 Q CA 1.260 57.056 55.803 -0.012 0.000 0.840 108 Q CB -0.435 28.302 28.738 -0.001 0.000 0.898 108 Q HN 0.384 nan 8.270 nan 0.000 0.430 109 V N 1.350 121.263 119.914 -0.002 0.000 2.252 109 V HA -0.280 3.840 4.120 0.000 0.000 0.249 109 V C 2.394 178.473 176.094 -0.026 0.000 1.056 109 V CA 1.521 63.817 62.300 -0.007 0.000 1.022 109 V CB -0.643 31.197 31.823 0.028 0.000 0.641 109 V HN 0.208 nan 8.190 nan 0.000 0.445 110 L N -0.175 121.060 121.223 0.020 0.000 2.042 110 L HA -0.200 4.140 4.340 0.000 0.000 0.210 110 L C 2.513 179.301 176.870 -0.136 0.000 1.076 110 L CA 1.830 56.699 54.840 0.048 0.000 0.749 110 L CB -1.258 40.931 42.059 0.217 0.000 0.893 110 L HN 0.370 nan 8.230 nan 0.000 0.432 111 Q N -0.483 119.040 119.800 -0.462 0.000 2.181 111 Q HA -0.212 4.128 4.340 0.000 0.000 0.205 111 Q C 1.940 177.660 176.000 -0.467 0.000 0.980 111 Q CA 1.403 56.591 55.803 -1.025 0.000 0.862 111 Q CB 0.066 28.172 28.738 -1.052 0.000 0.905 111 Q HN 0.559 nan 8.270 nan 0.000 0.429 112 Q N -1.109 118.536 119.800 -0.258 0.000 2.389 112 Q HA 0.013 4.353 4.340 0.000 0.000 0.204 112 Q C 1.541 177.477 176.000 -0.106 0.000 0.944 112 Q CA 0.934 56.644 55.803 -0.154 0.000 0.908 112 Q CB 0.371 29.047 28.738 -0.104 0.000 1.002 112 Q HN 0.300 nan 8.270 nan 0.000 0.493 113 T N 0.329 114.825 114.554 -0.095 0.000 3.021 113 T HA 0.197 4.547 4.350 0.000 0.000 0.245 113 T C 0.918 175.594 174.700 -0.041 0.000 1.028 113 T CA 0.130 62.200 62.100 -0.049 0.000 1.139 113 T CB 0.313 69.166 68.868 -0.024 0.000 0.884 113 T HN 0.036 nan 8.240 nan 0.000 0.457 114 L N 2.167 123.363 121.223 -0.045 0.000 2.379 114 L HA 0.403 4.743 4.340 0.000 0.000 0.269 114 L C -2.323 174.522 176.870 -0.041 0.000 1.084 114 L CA -2.447 52.380 54.840 -0.021 0.000 0.802 114 L CB 0.459 42.549 42.059 0.050 0.000 1.175 114 L HN -0.044 nan 8.230 nan 0.000 0.448 115 P HA 0.092 nan 4.420 nan 0.000 0.268 115 P C -2.139 175.145 177.300 -0.027 0.000 1.205 115 P CA -1.034 62.033 63.100 -0.055 0.000 0.771 115 P CB 0.131 31.775 31.700 -0.093 0.000 0.858 116 P HA -0.162 nan 4.420 nan 0.000 0.216 116 P C -1.002 176.334 177.300 0.060 0.000 1.157 116 P CA 2.485 65.611 63.100 0.044 0.000 0.880 116 P CB -1.665 30.047 31.700 0.021 0.000 0.791 117 P HA -0.103 nan 4.420 nan 0.000 0.220 117 P C 1.789 179.051 177.300 -0.063 0.000 1.148 117 P CA 1.146 64.232 63.100 -0.022 0.000 0.803 117 P CB -0.360 31.320 31.700 -0.034 0.000 0.782 118 V N -1.425 118.414 119.914 -0.124 0.000 2.407 118 V HA -0.149 3.971 4.120 0.000 0.000 0.245 118 V C 2.256 178.325 176.094 -0.041 0.000 1.041 118 V CA 1.116 63.311 62.300 -0.175 0.000 1.040 118 V CB -1.496 30.088 31.823 -0.398 0.000 0.671 118 V HN -0.124 nan 8.190 nan 0.000 0.455 119 F N 1.378 121.265 119.950 -0.104 0.000 2.120 119 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 119 F C 2.382 178.156 175.800 -0.044 0.000 1.095 119 F CA 2.599 60.563 58.000 -0.061 0.000 1.249 119 F CB -0.479 38.492 39.000 -0.049 0.000 0.995 119 F HN 0.313 nan 8.300 nan 0.000 0.480 120 Q N 0.282 120.049 119.800 -0.056 0.000 2.119 120 Q HA -0.220 4.120 4.340 0.000 0.000 0.201 120 Q C 2.345 178.251 176.000 -0.156 0.000 0.972 120 Q CA 2.123 57.850 55.803 -0.126 0.000 0.847 120 Q CB -0.549 28.182 28.738 -0.012 0.000 0.903 120 Q HN 0.620 nan 8.270 nan 0.000 0.433 121 M N -0.957 118.576 119.600 -0.112 0.000 2.279 121 M HA -0.113 4.367 4.480 0.000 0.000 0.264 121 M C 1.715 177.945 176.300 -0.117 0.000 1.062 121 M CA 1.110 56.357 55.300 -0.089 0.000 1.099 121 M CB -0.037 32.529 32.600 -0.056 0.000 1.394 121 M HN 0.394 nan 8.290 nan 0.000 0.426 122 L N 0.287 121.404 121.223 -0.177 0.000 2.027 122 L HA -0.184 4.156 4.340 0.000 0.000 0.206 122 L C 2.093 178.820 176.870 -0.238 0.000 1.074 122 L CA 1.403 56.127 54.840 -0.192 0.000 0.745 122 L CB -0.396 41.528 42.059 -0.225 0.000 0.898 122 L HN 0.422 nan 8.230 nan 0.000 0.433 123 L N -0.206 120.798 121.223 -0.364 0.000 2.079 123 L HA -0.222 4.118 4.340 0.000 0.000 0.210 123 L C 2.659 179.435 176.870 -0.157 0.000 1.081 123 L CA 1.872 56.533 54.840 -0.298 0.000 0.752 123 L CB -1.043 40.810 42.059 -0.343 0.000 0.896 123 L HN 0.470 nan 8.230 nan 0.000 0.433 124 T N -3.591 110.886 114.554 -0.128 0.000 2.962 124 T HA -0.146 4.204 4.350 0.000 0.000 0.270 124 T C 1.794 176.458 174.700 -0.060 0.000 1.088 124 T CA 0.782 62.836 62.100 -0.077 0.000 1.127 124 T CB -0.053 68.779 68.868 -0.060 0.000 0.883 124 T HN 0.013 nan 8.240 nan 0.000 0.493 125 K N 0.303 120.662 120.400 -0.068 0.000 2.365 125 K HA 0.388 4.708 4.320 0.000 0.000 0.197 125 K C 0.780 177.357 176.600 -0.038 0.000 1.042 125 K CA 0.136 56.396 56.287 -0.046 0.000 0.987 125 K CB -0.220 32.254 32.500 -0.043 0.000 0.779 125 K HN 0.492 nan 8.250 nan 0.000 0.484 126 L N 0.000 121.191 121.223 -0.053 0.000 0.000 126 L HA 0.000 4.340 4.340 0.000 0.000 0.000 126 L CA 0.000 54.818 54.840 -0.036 0.000 0.000 126 L CB 0.000 42.031 42.059 -0.046 0.000 0.000 126 L HN 0.000 nan 8.230 nan 0.000 0.000