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 2v1t_1_A DATA FIRST_RESID 54 DATA SEQUENCE GPLGSDLKDA EAVQKFFLEE IQLGEELLAQ GDYEKGVDHL TNAIAVCGQP DATA SEQUENCE QQLLQVLQQT LPPPVFQXLL TKL 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.000 54 G HA3 0.000 3.965 3.960 0.008 0.000 0.000 54 G C 0.000 174.896 174.900 -0.007 0.000 0.000 54 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 55 P HA 0.277 nan 4.420 nan 0.000 0.268 55 P C 0.271 177.565 177.300 -0.010 0.000 1.208 55 P CA -0.633 62.462 63.100 -0.009 0.000 0.777 55 P CB 0.534 32.229 31.700 -0.008 0.000 0.875 56 L N 1.533 122.748 121.223 -0.014 0.000 2.540 56 L HA 0.160 4.505 4.340 0.008 0.000 0.276 56 L C 1.303 178.166 176.870 -0.012 0.000 1.212 56 L CA 1.587 56.418 54.840 -0.016 0.000 0.893 56 L CB -0.235 41.810 42.059 -0.024 0.000 1.138 56 L HN 0.896 nan 8.230 nan 0.000 0.491 57 G N 2.088 110.882 108.800 -0.010 0.000 2.238 57 G HA2 -0.298 3.667 3.960 0.008 0.000 0.217 57 G HA3 -0.298 3.667 3.960 0.008 0.000 0.217 57 G C 0.826 175.723 174.900 -0.005 0.000 0.996 57 G CA 0.425 45.520 45.100 -0.007 0.000 0.632 57 G HN 0.798 nan 8.290 nan 0.000 0.503 58 S N -0.522 115.175 115.700 -0.005 0.000 2.528 58 S HA 0.309 4.784 4.470 0.008 0.000 0.219 58 S C 0.422 175.020 174.600 -0.003 0.000 0.985 58 S CA 0.931 59.128 58.200 -0.004 0.000 0.914 58 S CB 0.517 63.714 63.200 -0.004 0.000 0.776 58 S HN 0.505 nan 8.310 nan 0.000 0.526 59 D N 1.362 121.761 120.400 -0.003 0.000 2.278 59 D HA 0.230 4.875 4.640 0.008 0.000 0.245 59 D C 1.243 177.544 176.300 0.000 0.000 1.052 59 D CA -0.700 53.300 54.000 -0.001 0.000 0.834 59 D CB 1.797 42.596 40.800 -0.002 0.000 1.194 59 D HN 0.220 nan 8.370 nan 0.000 0.481 60 L N 3.353 124.577 121.223 0.001 0.000 2.129 60 L HA -0.157 4.188 4.340 0.008 0.000 0.212 60 L C 1.541 178.415 176.870 0.006 0.000 1.087 60 L CA 1.329 56.170 54.840 0.003 0.000 0.757 60 L CB -0.204 41.857 42.059 0.003 0.000 0.896 60 L HN 0.255 nan 8.230 nan 0.000 0.434 61 K N 0.028 120.431 120.400 0.006 0.000 2.288 61 K HA -0.099 4.226 4.320 0.008 0.000 0.201 61 K C 1.508 178.114 176.600 0.010 0.000 1.048 61 K CA 1.158 57.451 56.287 0.009 0.000 0.956 61 K CB -0.201 32.304 32.500 0.008 0.000 0.746 61 K HN 0.462 nan 8.250 nan 0.000 0.461 62 D N 1.246 121.649 120.400 0.006 0.000 2.117 62 D HA -0.132 4.513 4.640 0.008 0.000 0.197 62 D C 1.863 178.170 176.300 0.012 0.000 0.987 62 D CA 1.204 55.206 54.000 0.004 0.000 0.829 62 D CB -0.138 40.660 40.800 -0.003 0.000 0.961 62 D HN 0.173 nan 8.370 nan 0.000 0.460 63 A N 1.104 123.931 122.820 0.011 0.000 1.933 63 A HA -0.201 4.124 4.320 0.008 0.000 0.218 63 A C 2.042 179.642 177.584 0.027 0.000 1.175 63 A CA 1.397 53.442 52.037 0.014 0.000 0.628 63 A CB -0.444 18.559 19.000 0.007 0.000 0.814 63 A HN 0.233 nan 8.150 nan 0.000 0.444 64 E N -0.108 120.108 120.200 0.027 0.000 2.072 64 E HA -0.059 4.296 4.350 0.008 0.000 0.191 64 E C 2.323 178.957 176.600 0.058 0.000 0.985 64 E CA 0.845 57.267 56.400 0.037 0.000 0.801 64 E CB -0.307 29.411 29.700 0.029 0.000 0.750 64 E HN 0.602 nan 8.360 nan 0.000 0.452 65 A N 1.307 124.159 122.820 0.052 0.000 1.902 65 A HA -0.138 4.188 4.320 0.008 0.000 0.217 65 A C 2.449 180.104 177.584 0.118 0.000 1.181 65 A CA 1.267 53.346 52.037 0.070 0.000 0.623 65 A CB -0.774 18.247 19.000 0.034 0.000 0.818 65 A HN 0.202 nan 8.150 nan 0.000 0.443 66 V N -0.113 119.861 119.914 0.100 0.000 2.427 66 V HA -0.260 3.865 4.120 0.008 0.000 0.248 66 V C 2.417 178.644 176.094 0.223 0.000 1.051 66 V CA 2.458 64.855 62.300 0.162 0.000 1.048 66 V CB -0.599 31.282 31.823 0.096 0.000 0.666 66 V HN 0.703 nan 8.190 nan 0.000 0.456 67 Q N -0.446 119.439 119.800 0.141 0.000 2.050 67 Q HA -0.250 4.096 4.340 0.008 0.000 0.202 67 Q C 2.340 178.454 176.000 0.190 0.000 0.980 67 Q CA 1.966 57.852 55.803 0.138 0.000 0.840 67 Q CB -0.193 28.588 28.738 0.072 0.000 0.898 67 Q HN 0.596 nan 8.270 nan 0.000 0.424 68 K N 0.103 120.599 120.400 0.160 0.000 2.026 68 K HA -0.159 4.166 4.320 0.008 0.000 0.208 68 K C 1.868 178.575 176.600 0.178 0.000 1.048 68 K CA 1.289 57.662 56.287 0.144 0.000 0.929 68 K CB -0.267 32.301 32.500 0.115 0.000 0.713 68 K HN 0.114 nan 8.250 nan 0.000 0.439 69 F N 0.897 120.901 119.950 0.089 0.000 2.095 69 F HA -0.271 4.258 4.527 0.004 0.000 0.298 69 F C 2.074 177.939 175.800 0.107 0.000 1.104 69 F CA 1.368 59.419 58.000 0.084 0.000 1.232 69 F CB -0.284 38.768 39.000 0.085 0.000 0.987 69 F HN -0.021 nan 8.300 nan 0.000 0.475 70 F N 0.394 120.366 119.950 0.037 0.000 2.069 70 F HA -0.235 4.296 4.527 0.006 0.000 0.298 70 F C 2.042 177.777 175.800 -0.107 0.000 1.113 70 F CA 1.785 59.753 58.000 -0.052 0.000 1.214 70 F CB -0.790 38.237 39.000 0.046 0.000 0.978 70 F HN 0.063 nan 8.300 nan 0.000 0.474 71 L N 0.954 122.215 121.223 0.064 0.000 2.012 71 L HA -0.206 4.139 4.340 0.008 0.000 0.210 71 L C 2.204 178.975 176.870 -0.166 0.000 1.073 71 L CA 2.048 56.862 54.840 -0.044 0.000 0.748 71 L CB -1.037 41.066 42.059 0.073 0.000 0.891 71 L HN 0.254 nan 8.230 nan 0.000 0.431 72 E N -0.802 119.303 120.200 -0.159 0.000 2.058 72 E HA -0.231 4.124 4.350 0.008 0.000 0.194 72 E C 2.061 178.474 176.600 -0.312 0.000 0.997 72 E CA 1.468 57.747 56.400 -0.201 0.000 0.801 72 E CB -0.129 29.475 29.700 -0.159 0.000 0.746 72 E HN 0.473 nan 8.360 nan 0.000 0.450 73 E N 0.419 120.341 120.200 -0.463 0.000 2.106 73 E HA -0.153 4.202 4.350 0.008 0.000 0.192 73 E C 2.136 178.537 176.600 -0.332 0.000 0.984 73 E CA 0.668 56.801 56.400 -0.445 0.000 0.806 73 E CB -0.076 29.262 29.700 -0.604 0.000 0.750 73 E HN 0.288 nan 8.360 nan 0.000 0.458 74 I N 1.310 121.632 120.570 -0.413 0.000 2.252 74 I HA -0.227 3.948 4.170 0.008 0.000 0.245 74 I C 2.344 178.343 176.117 -0.198 0.000 1.102 74 I CA 1.164 62.269 61.300 -0.326 0.000 1.385 74 I CB -0.992 36.751 38.000 -0.429 0.000 1.064 74 I HN 0.162 nan 8.210 nan 0.000 0.414 75 Q N 0.248 119.935 119.800 -0.189 0.000 2.050 75 Q HA -0.171 4.174 4.340 0.008 0.000 0.202 75 Q C 2.453 178.372 176.000 -0.135 0.000 0.980 75 Q CA 1.210 56.934 55.803 -0.131 0.000 0.840 75 Q CB -0.052 28.619 28.738 -0.112 0.000 0.898 75 Q HN 0.456 nan 8.270 nan 0.000 0.424 76 L N 0.026 121.133 121.223 -0.194 0.000 2.027 76 L HA -0.111 4.234 4.340 0.008 0.000 0.206 76 L C 2.223 178.999 176.870 -0.156 0.000 1.074 76 L CA 1.361 56.062 54.840 -0.233 0.000 0.745 76 L CB -0.732 41.055 42.059 -0.454 0.000 0.898 76 L HN 0.338 nan 8.230 nan 0.000 0.433 77 G N -0.668 108.066 108.800 -0.110 0.000 2.446 77 G HA2 -0.271 3.694 3.960 0.008 0.000 0.217 77 G HA3 -0.271 3.694 3.960 0.008 0.000 0.217 77 G C 1.355 176.255 174.900 -0.001 0.000 1.168 77 G CA 0.509 45.609 45.100 0.000 0.000 0.771 77 G HN 0.334 nan 8.290 nan 0.000 0.551 78 E N 0.318 120.498 120.200 -0.032 0.000 2.152 78 E HA -0.072 4.283 4.350 0.008 0.000 0.192 78 E C 2.345 178.943 176.600 -0.003 0.000 0.983 78 E CA 1.073 57.467 56.400 -0.011 0.000 0.818 78 E CB -0.104 29.580 29.700 -0.026 0.000 0.758 78 E HN 0.548 nan 8.360 nan 0.000 0.467 79 E N 0.945 121.130 120.200 -0.025 0.000 2.051 79 E HA -0.151 4.205 4.350 0.008 0.000 0.192 79 E C 1.916 178.514 176.600 -0.004 0.000 0.991 79 E CA 0.678 57.065 56.400 -0.021 0.000 0.799 79 E CB -0.238 29.436 29.700 -0.043 0.000 0.748 79 E HN 0.042 nan 8.360 nan 0.000 0.449 80 L N 0.378 121.603 121.223 0.003 0.000 2.042 80 L HA -0.120 4.225 4.340 0.008 0.000 0.210 80 L C 2.454 179.357 176.870 0.054 0.000 1.076 80 L CA 1.516 56.372 54.840 0.026 0.000 0.749 80 L CB -1.124 40.970 42.059 0.058 0.000 0.893 80 L HN 0.286 nan 8.230 nan 0.000 0.432 81 L N -1.178 120.101 121.223 0.094 0.000 2.093 81 L HA -0.162 4.183 4.340 0.008 0.000 0.208 81 L C 2.567 179.526 176.870 0.149 0.000 1.085 81 L CA 1.092 56.045 54.840 0.188 0.000 0.755 81 L CB -0.665 41.492 42.059 0.163 0.000 0.904 81 L HN 0.246 nan 8.230 nan 0.000 0.435 82 A N -0.705 122.160 122.820 0.075 0.000 2.019 82 A HA -0.213 4.112 4.320 0.008 0.000 0.219 82 A C 2.161 179.756 177.584 0.019 0.000 1.164 82 A CA 1.335 53.401 52.037 0.048 0.000 0.644 82 A CB -0.309 18.705 19.000 0.023 0.000 0.805 82 A HN 0.503 nan 8.150 nan 0.000 0.449 83 Q N -2.188 117.612 119.800 -0.000 0.000 2.398 83 Q HA 0.240 4.585 4.340 0.008 0.000 0.204 83 Q C 1.185 177.140 176.000 -0.076 0.000 0.932 83 Q CA 0.501 56.286 55.803 -0.030 0.000 0.916 83 Q CB 0.236 28.957 28.738 -0.029 0.000 1.024 83 Q HN 0.859 nan 8.270 nan 0.000 0.504 84 G N 1.331 110.061 108.800 -0.117 0.000 2.184 84 G HA2 -0.191 3.774 3.960 0.008 0.000 0.206 84 G HA3 -0.191 3.774 3.960 0.008 0.000 0.206 84 G C -0.263 174.368 174.900 -0.448 0.000 0.995 84 G CA -0.024 44.874 45.100 -0.338 0.000 0.651 84 G HN 0.286 nan 8.290 nan 0.000 0.511 85 D N 0.502 120.789 120.400 -0.189 0.000 2.522 85 D HA 0.436 5.081 4.640 0.008 0.000 0.218 85 D C 1.303 177.624 176.300 0.034 0.000 1.149 85 D CA -0.774 53.165 54.000 -0.102 0.000 0.981 85 D CB -0.130 40.653 40.800 -0.029 0.000 1.041 85 D HN 0.208 nan 8.370 nan 0.000 0.518 86 Y N 1.341 121.646 120.300 0.009 0.000 2.242 86 Y HA -0.102 4.452 4.550 0.008 0.000 0.291 86 Y C 2.198 178.099 175.900 0.002 0.000 1.137 86 Y CA 0.766 58.870 58.100 0.008 0.000 1.181 86 Y CB -0.622 37.843 38.460 0.008 0.000 0.989 86 Y HN 0.395 nan 8.280 nan 0.000 0.527 87 E N 0.696 120.988 120.200 0.153 0.000 2.021 87 E HA -0.196 4.159 4.350 0.008 0.000 0.200 87 E C 2.035 178.659 176.600 0.040 0.000 1.015 87 E CA 1.853 58.295 56.400 0.070 0.000 0.824 87 E CB 0.004 29.727 29.700 0.038 0.000 0.762 87 E HN -0.027 nan 8.360 nan 0.000 0.454 88 K N -0.133 120.295 120.400 0.046 0.000 2.148 88 K HA 0.019 4.344 4.320 0.008 0.000 0.204 88 K C 2.125 178.789 176.600 0.107 0.000 1.050 88 K CA 1.033 57.348 56.287 0.046 0.000 0.942 88 K CB -0.861 31.690 32.500 0.085 0.000 0.724 88 K HN 0.342 nan 8.250 nan 0.000 0.446 89 G N 1.090 109.965 108.800 0.125 0.000 2.491 89 G HA2 -0.234 3.731 3.960 0.008 0.000 0.218 89 G HA3 -0.234 3.731 3.960 0.008 0.000 0.218 89 G C 1.674 176.623 174.900 0.082 0.000 1.180 89 G CA 1.027 46.206 45.100 0.130 0.000 0.774 89 G HN 0.151 nan 8.290 nan 0.000 0.562 90 V N 1.245 121.187 119.914 0.048 0.000 2.515 90 V HA -0.131 3.994 4.120 0.008 0.000 0.250 90 V C 2.555 178.623 176.094 -0.043 0.000 1.058 90 V CA 1.991 64.291 62.300 0.001 0.000 1.064 90 V CB -0.403 31.413 31.823 -0.012 0.000 0.675 90 V HN 0.270 nan 8.190 nan 0.000 0.461 91 D N -0.693 119.654 120.400 -0.089 0.000 2.116 91 D HA -0.187 4.458 4.640 0.008 0.000 0.193 91 D C 2.111 178.268 176.300 -0.239 0.000 0.998 91 D CA 1.565 55.449 54.000 -0.194 0.000 0.836 91 D CB -0.296 40.318 40.800 -0.310 0.000 0.951 91 D HN 0.510 nan 8.370 nan 0.000 0.449 92 H N -0.385 118.664 119.070 -0.036 0.000 2.395 92 H HA 0.016 4.576 4.556 0.008 0.000 0.299 92 H C 2.272 177.531 175.328 -0.115 0.000 1.070 92 H CA 0.406 56.404 56.048 -0.083 0.000 1.356 92 H CB -0.193 29.508 29.762 -0.102 0.000 1.401 92 H HN 0.097 nan 8.280 nan 0.000 0.524 93 L N 0.771 122.001 121.223 0.013 0.000 2.042 93 L HA -0.158 4.187 4.340 0.008 0.000 0.210 93 L C 2.730 179.586 176.870 -0.024 0.000 1.076 93 L CA 2.121 56.940 54.840 -0.034 0.000 0.749 93 L CB -1.031 41.021 42.059 -0.012 0.000 0.893 93 L HN 0.410 nan 8.230 nan 0.000 0.432 94 T N -4.422 110.121 114.554 -0.018 0.000 2.985 94 T HA -0.072 4.283 4.350 0.008 0.000 0.266 94 T C 1.812 176.534 174.700 0.038 0.000 1.076 94 T CA 0.843 62.943 62.100 -0.001 0.000 1.135 94 T CB -0.372 68.482 68.868 -0.024 0.000 0.890 94 T HN 0.194 nan 8.240 nan 0.000 0.480 95 N N 2.462 121.186 118.700 0.040 0.000 2.084 95 N HA 0.031 4.776 4.740 0.008 0.000 0.190 95 N C 2.304 177.916 175.510 0.170 0.000 1.030 95 N CA 1.634 54.768 53.050 0.140 0.000 0.849 95 N CB -0.936 37.658 38.487 0.180 0.000 1.012 95 N HN 0.592 nan 8.380 nan 0.000 0.423 96 A N 1.403 124.227 122.820 0.007 0.000 1.883 96 A HA -0.110 4.215 4.320 0.008 0.000 0.217 96 A C 2.350 180.093 177.584 0.265 0.000 1.186 96 A CA 1.170 53.199 52.037 -0.015 0.000 0.624 96 A CB -0.830 17.916 19.000 -0.424 0.000 0.822 96 A HN 0.251 nan 8.150 nan 0.000 0.444 97 I N -0.240 120.433 120.570 0.172 0.000 2.286 97 I HA -0.274 3.901 4.170 0.008 0.000 0.248 97 I C 2.836 179.057 176.117 0.172 0.000 1.115 97 I CA 0.998 62.414 61.300 0.193 0.000 1.392 97 I CB -0.284 37.785 38.000 0.114 0.000 1.065 97 I HN 0.361 nan 8.210 nan 0.000 0.418 98 A N 0.380 123.294 122.820 0.157 0.000 2.067 98 A HA -0.100 4.225 4.320 0.008 0.000 0.219 98 A C 2.089 179.760 177.584 0.145 0.000 1.158 98 A CA 1.684 53.799 52.037 0.130 0.000 0.661 98 A CB -0.615 18.456 19.000 0.119 0.000 0.801 98 A HN 0.410 nan 8.150 nan 0.000 0.452 99 V N -4.309 115.734 119.914 0.215 0.000 3.483 99 V HA 0.256 4.381 4.120 0.008 0.000 0.301 99 V C 0.678 176.851 176.094 0.132 0.000 1.389 99 V CA -0.272 62.141 62.300 0.188 0.000 1.101 99 V CB -1.165 30.829 31.823 0.285 0.000 0.971 99 V HN 0.452 nan 8.190 nan 0.000 0.434 100 C N 1.869 121.244 119.300 0.125 0.000 2.285 100 C HA 0.749 5.214 4.460 0.008 0.000 0.335 100 C C 2.079 177.077 174.990 0.012 0.000 1.267 100 C CA 0.408 59.438 59.018 0.021 0.000 1.762 100 C CB 0.117 27.903 27.740 0.076 0.000 2.365 100 C HN 0.643 nan 8.230 nan 0.000 0.527 101 G N 3.181 111.967 108.800 -0.024 0.000 2.422 101 G HA2 -0.038 3.927 3.960 0.008 0.000 0.218 101 G HA3 -0.038 3.927 3.960 0.008 0.000 0.218 101 G C 0.695 175.592 174.900 -0.006 0.000 1.140 101 G CA 0.609 45.702 45.100 -0.011 0.000 0.775 101 G HN 0.741 nan 8.290 nan 0.000 0.545 102 Q N 0.121 119.912 119.800 -0.014 0.000 3.090 102 Q HA 0.284 4.629 4.340 0.008 0.000 0.241 102 Q C -2.167 173.838 176.000 0.009 0.000 0.958 102 Q CA -1.316 54.486 55.803 -0.002 0.000 0.715 102 Q CB 2.166 30.899 28.738 -0.009 0.000 1.298 102 Q HN 0.152 nan 8.270 nan 0.000 0.468 103 P HA -0.036 nan 4.420 nan 0.000 0.256 103 P C 0.640 177.977 177.300 0.063 0.000 1.384 103 P CA 0.089 63.226 63.100 0.061 0.000 0.879 103 P CB 0.505 32.256 31.700 0.085 0.000 1.403 104 Q N 1.123 120.949 119.800 0.044 0.000 2.014 104 Q HA -0.232 4.113 4.340 0.008 0.000 0.207 104 Q C 2.030 178.056 176.000 0.043 0.000 0.993 104 Q CA 1.923 57.751 55.803 0.041 0.000 0.850 104 Q CB -0.158 28.596 28.738 0.026 0.000 0.916 104 Q HN 0.340 nan 8.270 nan 0.000 0.417 105 Q N -0.115 119.706 119.800 0.036 0.000 2.119 105 Q HA -0.157 4.188 4.340 0.008 0.000 0.201 105 Q C 2.225 178.256 176.000 0.052 0.000 0.972 105 Q CA 1.097 56.920 55.803 0.034 0.000 0.847 105 Q CB -0.128 28.626 28.738 0.026 0.000 0.903 105 Q HN 0.330 nan 8.270 nan 0.000 0.433 106 L N 0.829 122.099 121.223 0.078 0.000 2.012 106 L HA -0.195 4.150 4.340 0.008 0.000 0.210 106 L C 1.955 178.889 176.870 0.105 0.000 1.073 106 L CA 1.662 56.569 54.840 0.110 0.000 0.748 106 L CB -0.519 41.644 42.059 0.172 0.000 0.891 106 L HN 0.194 nan 8.230 nan 0.000 0.431 107 L N -0.997 120.293 121.223 0.112 0.000 2.046 107 L HA -0.250 4.095 4.340 0.008 0.000 0.208 107 L C 2.695 179.623 176.870 0.097 0.000 1.077 107 L CA 1.721 56.653 54.840 0.153 0.000 0.747 107 L CB -0.486 41.669 42.059 0.161 0.000 0.896 107 L HN 0.465 nan 8.230 nan 0.000 0.432 108 Q N -0.402 119.421 119.800 0.039 0.000 2.084 108 Q HA -0.182 4.163 4.340 0.008 0.000 0.202 108 Q C 2.185 178.154 176.000 -0.051 0.000 0.978 108 Q CA 1.664 57.452 55.803 -0.026 0.000 0.844 108 Q CB 0.121 28.852 28.738 -0.010 0.000 0.898 108 Q HN 0.347 nan 8.270 nan 0.000 0.426 109 V N 0.531 120.440 119.914 -0.009 0.000 2.453 109 V HA -0.209 3.916 4.120 0.008 0.000 0.247 109 V C 2.158 178.239 176.094 -0.020 0.000 1.048 109 V CA 0.836 63.128 62.300 -0.013 0.000 1.049 109 V CB -0.389 31.442 31.823 0.014 0.000 0.672 109 V HN 0.354 nan 8.190 nan 0.000 0.457 110 L N 0.767 122.001 121.223 0.019 0.000 2.017 110 L HA -0.203 4.142 4.340 0.008 0.000 0.208 110 L C 2.679 179.524 176.870 -0.041 0.000 1.073 110 L CA 2.472 57.347 54.840 0.059 0.000 0.745 110 L CB -1.282 40.888 42.059 0.186 0.000 0.894 110 L HN 0.676 nan 8.230 nan 0.000 0.432 111 Q N -1.839 117.783 119.800 -0.297 0.000 2.297 111 Q HA -0.168 4.177 4.340 0.008 0.000 0.204 111 Q C 1.718 177.476 176.000 -0.403 0.000 0.962 111 Q CA 1.118 56.431 55.803 -0.816 0.000 0.879 111 Q CB -0.253 27.572 28.738 -1.522 0.000 0.947 111 Q HN 0.396 nan 8.270 nan 0.000 0.462 112 Q N 0.350 120.015 119.800 -0.225 0.000 2.378 112 Q HA -0.024 4.321 4.340 0.008 0.000 0.205 112 Q C 1.460 177.406 176.000 -0.090 0.000 0.954 112 Q CA 1.731 57.452 55.803 -0.136 0.000 0.901 112 Q CB 0.536 29.219 28.738 -0.092 0.000 0.981 112 Q HN 0.745 nan 8.270 nan 0.000 0.483 113 T N -3.819 110.691 114.554 -0.074 0.000 2.985 113 T HA 0.315 4.670 4.350 0.008 0.000 0.254 113 T C 0.779 175.456 174.700 -0.038 0.000 1.021 113 T CA -0.197 61.877 62.100 -0.042 0.000 0.957 113 T CB 0.202 69.057 68.868 -0.021 0.000 1.047 113 T HN -0.069 nan 8.240 nan 0.000 0.511 114 L N 2.324 123.523 121.223 -0.040 0.000 2.325 114 L HA 0.519 4.864 4.340 0.008 0.000 0.279 114 L C -2.426 174.413 176.870 -0.052 0.000 1.054 114 L CA -2.697 52.124 54.840 -0.031 0.000 0.804 114 L CB 1.078 43.175 42.059 0.064 0.000 1.200 114 L HN -0.072 nan 8.230 nan 0.000 0.436 115 P HA 0.050 nan 4.420 nan 0.000 0.265 115 P C -2.100 175.182 177.300 -0.029 0.000 1.193 115 P CA -0.914 62.136 63.100 -0.083 0.000 0.765 115 P CB 0.129 31.736 31.700 -0.154 0.000 0.823 116 P HA -0.170 nan 4.420 nan 0.000 0.216 116 P C -1.245 176.096 177.300 0.068 0.000 1.154 116 P CA 2.370 65.499 63.100 0.049 0.000 0.865 116 P CB -1.561 30.152 31.700 0.022 0.000 0.789 117 P HA -0.099 nan 4.420 nan 0.000 0.217 117 P C 1.525 178.817 177.300 -0.013 0.000 1.150 117 P CA 1.067 64.172 63.100 0.009 0.000 0.832 117 P CB -0.461 31.241 31.700 0.002 0.000 0.787 118 V N -1.184 118.694 119.914 -0.060 0.000 2.453 118 V HA -0.198 3.927 4.120 0.008 0.000 0.247 118 V C 2.160 178.240 176.094 -0.024 0.000 1.048 118 V CA 1.402 63.642 62.300 -0.101 0.000 1.049 118 V CB -1.335 30.312 31.823 -0.293 0.000 0.672 118 V HN 0.004 nan 8.190 nan 0.000 0.457 119 F N 0.655 120.553 119.950 -0.087 0.000 2.171 119 F HA -0.081 4.451 4.527 0.008 0.000 0.300 119 F C 1.821 177.599 175.800 -0.036 0.000 1.090 119 F CA 1.016 58.983 58.000 -0.055 0.000 1.293 119 F CB -0.141 38.830 39.000 -0.047 0.000 1.013 119 F HN 0.134 nan 8.300 nan 0.000 0.486 123 L N 1.036 122.009 121.223 -0.416 0.000 2.079 123 L HA -0.165 4.180 4.340 0.008 0.000 0.210 123 L C 2.452 179.227 176.870 -0.159 0.000 1.081 123 L CA 2.251 56.910 54.840 -0.302 0.000 0.752 123 L CB -0.799 41.080 42.059 -0.301 0.000 0.896 123 L HN 0.645 nan 8.230 nan 0.000 0.433 124 T N -3.055 111.421 114.554 -0.131 0.000 2.915 124 T HA -0.180 4.175 4.350 0.008 0.000 0.269 124 T C 1.635 176.294 174.700 -0.068 0.000 1.071 124 T CA 0.985 63.036 62.100 -0.080 0.000 1.132 124 T CB -0.117 68.715 68.868 -0.061 0.000 0.878 124 T HN 0.315 nan 8.240 nan 0.000 0.479 125 K N -0.016 120.336 120.400 -0.081 0.000 2.358 125 K HA 0.364 4.689 4.320 0.008 0.000 0.197 125 K C 0.550 177.116 176.600 -0.056 0.000 1.025 125 K CA -0.520 55.730 56.287 -0.062 0.000 1.104 125 K CB 0.105 32.567 32.500 -0.064 0.000 0.855 125 K HN 0.231 nan 8.250 nan 0.000 0.531 126 L N 0.000 121.181 121.223 -0.071 0.000 2.949 126 L HA 0.000 4.345 4.340 0.008 0.000 0.249 126 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 126 L CB 0.000 42.020 42.059 -0.066 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502