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 3ifx_1_C DATA FIRST_RESID 23 DATA SEQUENCE ALHWRAAGAA TVLLVIVLLA GSYLAXLAER GAPGAQLITY PRALWWSVET DATA SEQUENCE ATTVGYGDLY PVTLWGRLVA VVVMVAGITS FGLVTAALAT WFVGREQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.640 177.584 0.094 0.000 1.274 23 A CA 0.000 52.093 52.037 0.094 0.000 0.836 23 A CB 0.000 19.062 19.000 0.104 0.000 0.831 24 L N -1.691 119.619 121.223 0.144 0.000 3.534 24 L HA 0.326 4.669 4.340 0.005 0.000 0.174 24 L C 1.999 178.953 176.870 0.141 0.000 1.215 24 L CA 1.378 56.297 54.840 0.131 0.000 0.857 24 L CB -0.531 41.618 42.059 0.149 0.000 1.502 24 L HN 1.134 nan 8.230 nan 0.000 0.614 25 H N -1.550 117.604 119.070 0.140 0.000 2.538 25 H HA -0.259 4.300 4.556 0.004 0.000 0.295 25 H C 1.452 176.961 175.328 0.301 0.000 1.095 25 H CA 2.173 58.329 56.048 0.180 0.000 1.216 25 H CB -0.510 29.367 29.762 0.192 0.000 1.355 25 H HN 0.566 nan 8.280 nan 0.000 0.567 26 W N 0.064 121.034 121.300 -0.550 0.000 2.993 26 W HA 0.245 4.906 4.660 0.001 0.000 0.290 26 W C 1.926 178.289 176.519 -0.261 0.000 1.203 26 W CA 0.636 57.687 57.345 -0.489 0.000 1.582 26 W CB 0.562 29.661 29.460 -0.602 0.000 1.033 26 W HN 0.392 nan 8.180 nan 0.000 0.594 27 R N -0.726 119.733 120.500 -0.068 0.000 2.469 27 R HA 0.374 4.717 4.340 0.005 0.000 0.250 27 R C 1.387 177.633 176.300 -0.090 0.000 0.909 27 R CA 0.721 56.762 56.100 -0.099 0.000 1.050 27 R CB -0.554 29.726 30.300 -0.035 0.000 1.256 27 R HN 0.055 nan 8.270 nan 0.000 0.550 28 A N 0.628 123.412 122.820 -0.060 0.000 1.975 28 A HA 0.464 4.787 4.320 0.005 0.000 0.215 28 A C 2.612 180.139 177.584 -0.095 0.000 1.170 28 A CA 1.384 53.389 52.037 -0.054 0.000 0.656 28 A CB -0.422 18.573 19.000 -0.008 0.000 0.821 28 A HN 0.799 nan 8.150 nan 0.000 0.449 29 A N -0.255 122.488 122.820 -0.129 0.000 1.872 29 A HA 0.197 4.520 4.320 0.005 0.000 0.214 29 A C 2.351 179.792 177.584 -0.238 0.000 1.187 29 A CA 1.636 53.561 52.037 -0.186 0.000 0.614 29 A CB -1.369 17.498 19.000 -0.222 0.000 0.826 29 A HN 0.732 nan 8.150 nan 0.000 0.442 30 G N -0.964 107.664 108.800 -0.287 0.000 2.498 30 G HA2 0.079 4.042 3.960 0.005 0.000 0.219 30 G HA3 0.079 4.042 3.960 0.005 0.000 0.219 30 G C 1.359 176.147 174.900 -0.188 0.000 1.119 30 G CA 1.344 46.281 45.100 -0.272 0.000 0.766 30 G HN 0.799 nan 8.290 nan 0.000 0.552 31 A N 0.187 122.914 122.820 -0.155 0.000 2.035 31 A HA 0.659 4.982 4.320 0.005 0.000 0.208 31 A C 2.507 180.017 177.584 -0.124 0.000 1.206 31 A CA 1.263 53.227 52.037 -0.121 0.000 0.773 31 A CB -0.175 18.770 19.000 -0.092 0.000 0.878 31 A HN 0.527 nan 8.150 nan 0.000 0.469 32 A N 0.199 122.936 122.820 -0.138 0.000 2.119 32 A HA 0.024 4.347 4.320 0.005 0.000 0.216 32 A C 2.284 179.755 177.584 -0.188 0.000 1.152 32 A CA 2.024 53.974 52.037 -0.145 0.000 0.708 32 A CB -1.090 17.828 19.000 -0.137 0.000 0.805 32 A HN 0.668 nan 8.150 nan 0.000 0.460 33 T N -2.471 111.956 114.554 -0.210 0.000 2.821 33 T HA -0.113 4.240 4.350 0.005 0.000 0.267 33 T C 1.687 176.278 174.700 -0.182 0.000 1.046 33 T CA 1.488 63.444 62.100 -0.240 0.000 1.139 33 T CB -0.804 67.929 68.868 -0.226 0.000 0.871 33 T HN 0.070 nan 8.240 nan 0.000 0.454 34 V N 2.127 121.953 119.914 -0.146 0.000 2.332 34 V HA -0.103 4.020 4.120 0.005 0.000 0.248 34 V C 2.722 178.750 176.094 -0.110 0.000 1.055 34 V CA 1.621 63.852 62.300 -0.114 0.000 1.038 34 V CB -0.969 30.796 31.823 -0.097 0.000 0.651 34 V HN 0.451 nan 8.190 nan 0.000 0.450 35 L N -0.125 121.029 121.223 -0.116 0.000 2.046 35 L HA -0.158 4.185 4.340 0.005 0.000 0.208 35 L C 2.400 179.199 176.870 -0.119 0.000 1.077 35 L CA 2.255 57.031 54.840 -0.106 0.000 0.747 35 L CB -0.799 41.198 42.059 -0.103 0.000 0.896 35 L HN 0.390 nan 8.230 nan 0.000 0.432 36 L N -0.344 120.784 121.223 -0.159 0.000 2.046 36 L HA -0.163 4.180 4.340 0.005 0.000 0.208 36 L C 2.466 179.252 176.870 -0.140 0.000 1.077 36 L CA 1.620 56.352 54.840 -0.181 0.000 0.747 36 L CB -0.676 41.208 42.059 -0.291 0.000 0.896 36 L HN 0.049 nan 8.230 nan 0.000 0.432 37 V N -0.115 119.723 119.914 -0.127 0.000 2.343 37 V HA -0.288 3.835 4.120 0.005 0.000 0.247 37 V C 2.515 178.567 176.094 -0.070 0.000 1.051 37 V CA 1.610 63.857 62.300 -0.089 0.000 1.036 37 V CB -0.665 31.110 31.823 -0.080 0.000 0.654 37 V HN 0.382 nan 8.190 nan 0.000 0.451 38 I N -0.076 120.448 120.570 -0.076 0.000 2.226 38 I HA -0.166 4.007 4.170 0.005 0.000 0.245 38 I C 2.480 178.564 176.117 -0.055 0.000 1.100 38 I CA 1.420 62.681 61.300 -0.065 0.000 1.374 38 I CB -1.255 36.705 38.000 -0.067 0.000 1.057 38 I HN 0.179 nan 8.210 nan 0.000 0.413 39 V N 1.143 121.018 119.914 -0.064 0.000 2.343 39 V HA -0.256 3.867 4.120 0.005 0.000 0.247 39 V C 2.638 178.709 176.094 -0.038 0.000 1.051 39 V CA 1.343 63.610 62.300 -0.055 0.000 1.036 39 V CB -0.568 31.210 31.823 -0.076 0.000 0.654 39 V HN 0.300 nan 8.190 nan 0.000 0.451 40 L N -0.745 120.448 121.223 -0.051 0.000 1.944 40 L HA -0.231 4.112 4.340 0.005 0.000 0.218 40 L C 2.497 179.396 176.870 0.049 0.000 1.075 40 L CA 1.525 56.348 54.840 -0.028 0.000 0.767 40 L CB -0.844 41.196 42.059 -0.032 0.000 0.890 40 L HN 0.270 nan 8.230 nan 0.000 0.434 41 L N -0.373 120.872 121.223 0.038 0.000 2.263 41 L HA -0.246 4.097 4.340 0.005 0.000 0.216 41 L C 2.606 179.508 176.870 0.052 0.000 1.111 41 L CA 1.823 56.692 54.840 0.048 0.000 0.773 41 L CB -1.395 40.631 42.059 -0.056 0.000 0.906 41 L HN 0.347 nan 8.230 nan 0.000 0.439 42 A N -0.323 122.520 122.820 0.038 0.000 1.831 42 A HA 0.047 4.370 4.320 0.005 0.000 0.213 42 A C 2.402 180.056 177.584 0.117 0.000 1.223 42 A CA 1.135 53.199 52.037 0.046 0.000 0.604 42 A CB -1.268 17.736 19.000 0.007 0.000 0.878 42 A HN 0.363 nan 8.150 nan 0.000 0.450 43 G N -0.315 108.546 108.800 0.102 0.000 2.469 43 G HA2 -0.184 3.779 3.960 0.005 0.000 0.220 43 G HA3 -0.184 3.779 3.960 0.005 0.000 0.220 43 G C 1.774 176.824 174.900 0.249 0.000 1.136 43 G CA 1.559 46.752 45.100 0.155 0.000 0.759 43 G HN 0.470 nan 8.290 nan 0.000 0.562 44 S N 0.370 116.229 115.700 0.265 0.000 2.365 44 S HA -0.172 4.301 4.470 0.005 0.000 0.221 44 S C 1.850 176.596 174.600 0.244 0.000 1.037 44 S CA 1.465 59.846 58.200 0.302 0.000 1.060 44 S CB -0.524 62.884 63.200 0.347 0.000 0.974 44 S HN 0.456 nan 8.310 nan 0.000 0.427 45 Y N 0.955 121.312 120.300 0.096 0.000 2.519 45 Y HA 0.351 4.904 4.550 0.005 0.000 0.311 45 Y C 1.449 177.393 175.900 0.074 0.000 1.207 45 Y CA -0.397 57.748 58.100 0.076 0.000 1.289 45 Y CB -0.461 38.032 38.460 0.054 0.000 1.059 45 Y HN 0.196 nan 8.280 nan 0.000 0.507 46 L N -1.507 119.847 121.223 0.219 0.000 2.519 46 L HA 0.448 4.791 4.340 0.005 0.000 0.194 46 L C 1.619 178.575 176.870 0.144 0.000 1.072 46 L CA 0.216 55.152 54.840 0.160 0.000 0.845 46 L CB -0.383 41.756 42.059 0.134 0.000 1.138 46 L HN 0.072 nan 8.230 nan 0.000 0.487 50 A N 0.259 123.132 122.820 0.088 0.000 1.970 50 A HA 0.156 4.478 4.320 0.005 0.000 0.216 50 A C 1.810 179.425 177.584 0.051 0.000 1.170 50 A CA 1.544 53.650 52.037 0.114 0.000 0.645 50 A CB -0.221 18.896 19.000 0.194 0.000 0.816 50 A HN 0.481 nan 8.150 nan 0.000 0.447 51 E N -1.020 119.188 120.200 0.012 0.000 2.548 51 E HA 0.079 4.432 4.350 0.005 0.000 0.206 51 E C 1.383 177.957 176.600 -0.043 0.000 1.005 51 E CA -0.290 56.090 56.400 -0.034 0.000 0.951 51 E CB 0.272 29.924 29.700 -0.080 0.000 1.035 51 E HN 0.416 nan 8.360 nan 0.000 0.470 52 R N 1.790 122.276 120.500 -0.023 0.000 2.221 52 R HA -0.068 4.275 4.340 0.005 0.000 0.215 52 R C 1.013 177.293 176.300 -0.034 0.000 1.092 52 R CA 1.744 57.828 56.100 -0.027 0.000 0.858 52 R CB -0.985 29.308 30.300 -0.012 0.000 0.791 52 R HN 0.111 nan 8.270 nan 0.000 0.442 53 G N -0.996 107.788 108.800 -0.028 0.000 2.333 53 G HA2 0.562 4.525 3.960 0.005 0.000 0.290 53 G HA3 0.562 4.525 3.960 0.005 0.000 0.290 53 G C -1.194 173.684 174.900 -0.036 0.000 1.150 53 G CA 0.312 45.393 45.100 -0.031 0.000 0.895 53 G HN 0.715 nan 8.290 nan 0.000 0.444 54 A N 3.851 126.646 122.820 -0.041 0.000 2.506 54 A HA 0.326 4.649 4.320 0.005 0.000 0.468 54 A C -2.942 174.612 177.584 -0.051 0.000 0.618 54 A CA -1.066 50.945 52.037 -0.043 0.000 0.468 54 A CB -0.574 18.401 19.000 -0.042 0.000 2.447 54 A HN 0.567 nan 8.150 nan 0.000 0.425 55 P HA 0.320 nan 4.420 nan 0.000 0.229 55 P C 0.383 177.638 177.300 -0.074 0.000 1.485 55 P CA 1.642 64.710 63.100 -0.053 0.000 1.217 55 P CB -0.269 31.408 31.700 -0.038 0.000 1.852 56 G N 1.061 109.804 108.800 -0.095 0.000 2.542 56 G HA2 0.590 4.552 3.960 0.005 0.000 0.311 56 G HA3 0.590 4.552 3.960 0.005 0.000 0.311 56 G C -0.093 174.700 174.900 -0.178 0.000 1.298 56 G CA -0.406 44.610 45.100 -0.140 0.000 0.973 56 G HN 0.434 nan 8.290 nan 0.000 0.487 57 A N 1.210 123.866 122.820 -0.273 0.000 2.422 57 A HA 0.099 4.422 4.320 0.005 0.000 0.278 57 A C 1.474 178.933 177.584 -0.209 0.000 1.181 57 A CA 0.600 52.466 52.037 -0.286 0.000 0.866 57 A CB -0.140 18.580 19.000 -0.467 0.000 1.113 57 A HN 0.754 nan 8.150 nan 0.000 0.523 58 Q N -1.089 118.602 119.800 -0.181 0.000 2.656 58 Q HA -0.037 4.306 4.340 0.005 0.000 0.221 58 Q C 0.639 176.561 176.000 -0.130 0.000 0.974 58 Q CA 0.182 55.906 55.803 -0.132 0.000 0.959 58 Q CB -0.592 28.078 28.738 -0.113 0.000 0.989 58 Q HN 0.612 nan 8.270 nan 0.000 0.579 59 L N 0.650 121.767 121.223 -0.176 0.000 2.821 59 L HA -0.079 4.264 4.340 0.005 0.000 0.254 59 L C 1.830 178.631 176.870 -0.115 0.000 1.151 59 L CA 0.196 54.931 54.840 -0.174 0.000 0.937 59 L CB -0.848 41.052 42.059 -0.266 0.000 1.141 59 L HN 0.402 nan 8.230 nan 0.000 0.425 60 I N -5.066 115.447 120.570 -0.095 0.000 2.810 60 I HA 0.100 4.273 4.170 0.005 0.000 0.262 60 I C 1.440 177.517 176.117 -0.067 0.000 1.131 60 I CA 0.022 61.279 61.300 -0.072 0.000 1.453 60 I CB -1.051 36.910 38.000 -0.067 0.000 1.161 60 I HN 0.253 nan 8.210 nan 0.000 0.444 61 T N -0.265 114.248 114.554 -0.068 0.000 2.856 61 T HA 0.384 4.737 4.350 0.005 0.000 0.306 61 T C 1.231 175.872 174.700 -0.099 0.000 1.062 61 T CA 0.628 62.685 62.100 -0.072 0.000 1.083 61 T CB 0.321 69.154 68.868 -0.058 0.000 0.984 61 T HN 0.733 nan 8.240 nan 0.000 0.542 62 Y N 1.643 121.851 120.300 -0.152 0.000 2.153 62 Y HA 0.097 4.650 4.550 0.005 0.000 0.289 62 Y C 0.168 175.942 175.900 -0.209 0.000 1.127 62 Y CA 1.050 58.963 58.100 -0.311 0.000 1.131 62 Y CB -2.652 35.515 38.460 -0.488 0.000 0.995 62 Y HN 0.704 nan 8.280 nan 0.000 0.505 63 P HA -0.082 nan 4.420 nan 0.000 0.230 63 P C 1.602 178.939 177.300 0.063 0.000 1.158 63 P CA 1.859 64.961 63.100 0.003 0.000 0.769 63 P CB -0.402 31.303 31.700 0.009 0.000 0.807 64 R N 0.756 121.277 120.500 0.035 0.000 2.062 64 R HA 0.160 4.503 4.340 0.005 0.000 0.229 64 R C 2.477 178.898 176.300 0.202 0.000 1.128 64 R CA 1.662 57.809 56.100 0.078 0.000 0.960 64 R CB -1.871 28.432 30.300 0.004 0.000 0.855 64 R HN 0.306 nan 8.270 nan 0.000 0.432 65 A N 1.226 124.156 122.820 0.183 0.000 1.930 65 A HA 0.058 4.381 4.320 0.005 0.000 0.217 65 A C 2.465 180.306 177.584 0.428 0.000 1.175 65 A CA 1.349 53.609 52.037 0.371 0.000 0.627 65 A CB -0.385 18.800 19.000 0.309 0.000 0.815 65 A HN 0.465 nan 8.150 nan 0.000 0.443 66 L N -1.404 119.983 121.223 0.274 0.000 2.021 66 L HA -0.267 4.076 4.340 0.005 0.000 0.215 66 L C 2.671 179.704 176.870 0.272 0.000 1.074 66 L CA 1.998 56.982 54.840 0.239 0.000 0.760 66 L CB -0.742 41.442 42.059 0.209 0.000 0.889 66 L HN 0.828 nan 8.230 nan 0.000 0.433 67 W N 0.339 121.742 121.300 0.171 0.000 2.402 67 W HA -0.253 4.410 4.660 0.005 0.000 0.286 67 W C 2.302 179.017 176.519 0.326 0.000 1.221 67 W CA 1.233 58.693 57.345 0.192 0.000 1.257 67 W CB -0.379 29.171 29.460 0.149 0.000 1.120 67 W HN 0.382 nan 8.180 nan 0.000 0.551 68 W N 2.117 123.576 121.300 0.265 0.000 2.436 68 W HA -0.082 4.581 4.660 0.006 0.000 0.284 68 W C 2.413 178.989 176.519 0.096 0.000 1.225 68 W CA 2.316 59.851 57.345 0.317 0.000 1.271 68 W CB -0.691 28.961 29.460 0.319 0.000 1.114 68 W HN -0.296 nan 8.180 nan 0.000 0.559 69 S N 0.667 116.206 115.700 -0.269 0.000 2.348 69 S HA -0.213 4.260 4.470 0.005 0.000 0.221 69 S C 1.910 176.277 174.600 -0.390 0.000 1.033 69 S CA 1.886 59.775 58.200 -0.517 0.000 1.010 69 S CB -0.927 62.134 63.200 -0.232 0.000 0.891 69 S HN 0.140 nan 8.310 nan 0.000 0.442 70 V N 1.993 121.745 119.914 -0.269 0.000 2.282 70 V HA -0.234 3.889 4.120 0.005 0.000 0.249 70 V C 2.923 178.799 176.094 -0.363 0.000 1.057 70 V CA 2.495 64.632 62.300 -0.272 0.000 1.032 70 V CB -1.385 30.266 31.823 -0.287 0.000 0.645 70 V HN 0.748 nan 8.190 nan 0.000 0.447 71 E N -0.831 119.075 120.200 -0.489 0.000 2.158 71 E HA -0.193 4.160 4.350 0.005 0.000 0.191 71 E C 2.125 178.414 176.600 -0.518 0.000 0.982 71 E CA 1.582 57.642 56.400 -0.568 0.000 0.823 71 E CB -0.938 28.236 29.700 -0.877 0.000 0.766 71 E HN 0.686 nan 8.360 nan 0.000 0.468 72 T N 0.044 114.265 114.554 -0.556 0.000 2.732 72 T HA 0.170 4.523 4.350 0.005 0.000 0.261 72 T C 2.457 176.946 174.700 -0.352 0.000 1.040 72 T CA 1.433 63.212 62.100 -0.534 0.000 1.145 72 T CB -0.434 67.792 68.868 -1.070 0.000 0.866 72 T HN 0.574 nan 8.240 nan 0.000 0.427 73 A N 2.071 124.695 122.820 -0.326 0.000 1.873 73 A HA -0.189 4.134 4.320 0.005 0.000 0.218 73 A C 2.480 180.040 177.584 -0.039 0.000 1.193 73 A CA 2.522 54.473 52.037 -0.143 0.000 0.629 73 A CB -1.438 17.510 19.000 -0.085 0.000 0.826 73 A HN 0.622 nan 8.150 nan 0.000 0.447 74 T N -3.157 111.329 114.554 -0.113 0.000 3.163 74 T HA 0.155 4.508 4.350 0.005 0.000 0.260 74 T C 0.845 175.417 174.700 -0.213 0.000 1.156 74 T CA 1.291 63.264 62.100 -0.212 0.000 1.072 74 T CB -0.820 67.869 68.868 -0.299 0.000 0.937 74 T HN 1.386 nan 8.240 nan 0.000 0.528 75 T N 0.332 114.770 114.554 -0.193 0.000 3.782 75 T HA -0.193 4.160 4.350 0.005 0.000 0.383 75 T C 0.763 175.349 174.700 -0.191 0.000 0.762 75 T CA 0.470 62.468 62.100 -0.169 0.000 2.005 75 T CB -2.186 66.616 68.868 -0.110 0.000 1.765 75 T HN 0.334 nan 8.240 nan 0.000 0.774 76 V N 1.460 121.213 119.914 -0.267 0.000 2.300 76 V HA 0.389 4.512 4.120 0.005 0.000 0.241 76 V C 2.528 178.484 176.094 -0.231 0.000 1.034 76 V CA 1.224 63.367 62.300 -0.261 0.000 1.021 76 V CB -1.028 30.591 31.823 -0.339 0.000 0.662 76 V HN 1.843 nan 8.190 nan 0.000 0.458 77 G N 0.140 108.731 108.800 -0.348 0.000 2.291 77 G HA2 -0.308 3.655 3.960 0.005 0.000 0.271 77 G HA3 -0.308 3.655 3.960 0.005 0.000 0.271 77 G C 0.338 175.224 174.900 -0.023 0.000 1.099 77 G CA 0.535 45.528 45.100 -0.178 0.000 0.919 77 G HN 0.695 nan 8.290 nan 0.000 0.496 78 Y N -2.291 118.068 120.300 0.098 0.000 2.030 78 Y HA 0.033 4.586 4.550 0.005 0.000 0.272 78 Y C 2.503 178.477 175.900 0.123 0.000 1.185 78 Y CA 1.368 59.543 58.100 0.126 0.000 1.120 78 Y CB -0.752 37.829 38.460 0.201 0.000 0.955 78 Y HN 1.510 nan 8.280 nan 0.000 0.495 79 G N 0.122 109.365 108.800 0.739 0.000 2.213 79 G HA2 -0.354 3.609 3.960 0.005 0.000 0.226 79 G HA3 -0.354 3.609 3.960 0.005 0.000 0.226 79 G C 0.781 175.886 174.900 0.341 0.000 0.992 79 G CA 0.401 45.739 45.100 0.397 0.000 0.632 79 G HN 0.641 nan 8.290 nan 0.000 0.511 80 D N 0.494 120.987 120.400 0.155 0.000 2.182 80 D HA -0.022 4.621 4.640 0.005 0.000 0.201 80 D C 1.022 177.290 176.300 -0.052 0.000 0.986 80 D CA 1.096 55.074 54.000 -0.037 0.000 0.847 80 D CB 0.113 40.791 40.800 -0.202 0.000 0.942 80 D HN 0.540 nan 8.370 nan 0.000 0.467 81 L N -0.469 120.728 121.223 -0.042 0.000 2.434 81 L HA 0.501 4.844 4.340 0.005 0.000 0.260 81 L C -1.306 175.641 176.870 0.127 0.000 0.983 81 L CA -1.350 53.459 54.840 -0.051 0.000 0.820 81 L CB 2.383 44.377 42.059 -0.107 0.000 1.361 81 L HN 0.108 nan 8.230 nan 0.000 0.410 82 Y N 1.174 121.331 120.300 -0.238 0.000 2.638 82 Y HA 0.620 5.173 4.550 0.005 0.000 0.334 82 Y C -3.236 172.473 175.900 -0.318 0.000 1.182 82 Y CA -2.038 55.869 58.100 -0.321 0.000 1.102 82 Y CB 0.728 39.153 38.460 -0.060 0.000 1.343 82 Y HN 0.243 nan 8.280 nan 0.000 0.463 83 P HA 0.412 nan 4.420 nan 0.000 0.284 83 P C -0.117 177.199 177.300 0.027 0.000 1.258 83 P CA -0.489 62.506 63.100 -0.175 0.000 0.824 83 P CB 2.719 34.317 31.700 -0.171 0.000 1.038 84 V N -0.876 119.037 119.914 -0.002 0.000 3.485 84 V HA 0.095 4.218 4.120 0.005 0.000 0.280 84 V C 0.663 176.788 176.094 0.053 0.000 1.495 84 V CA 0.308 62.644 62.300 0.060 0.000 1.018 84 V CB -0.113 31.733 31.823 0.039 0.000 0.818 84 V HN 0.475 nan 8.190 nan 0.000 0.436 85 T N 2.376 116.955 114.554 0.043 0.000 2.780 85 T HA 0.336 4.689 4.350 0.005 0.000 0.294 85 T C 1.050 175.838 174.700 0.147 0.000 0.949 85 T CA -0.150 61.989 62.100 0.064 0.000 1.074 85 T CB 2.049 70.946 68.868 0.048 0.000 0.910 85 T HN 0.078 nan 8.240 nan 0.000 0.501 86 L N 2.946 124.264 121.223 0.158 0.000 2.085 86 L HA -0.146 4.197 4.340 0.005 0.000 0.218 86 L C 1.963 179.138 176.870 0.508 0.000 1.080 86 L CA 1.882 56.890 54.840 0.280 0.000 0.776 86 L CB -0.662 41.552 42.059 0.259 0.000 0.891 86 L HN 0.776 nan 8.230 nan 0.000 0.437 87 W N -0.779 120.535 121.300 0.023 0.000 2.378 87 W HA -0.114 4.550 4.660 0.005 0.000 0.313 87 W C 2.299 178.842 176.519 0.040 0.000 1.197 87 W CA 0.526 57.889 57.345 0.031 0.000 1.304 87 W CB -0.660 28.815 29.460 0.024 0.000 1.148 87 W HN 0.373 nan 8.180 nan 0.000 0.494 88 G N 0.840 109.803 108.800 0.271 0.000 2.503 88 G HA2 -0.295 3.668 3.960 0.005 0.000 0.221 88 G HA3 -0.295 3.668 3.960 0.005 0.000 0.221 88 G C 1.479 176.449 174.900 0.116 0.000 1.131 88 G CA 0.955 46.134 45.100 0.132 0.000 0.756 88 G HN 0.235 nan 8.290 nan 0.000 0.572 89 R N -0.112 120.470 120.500 0.137 0.000 2.073 89 R HA 0.141 4.484 4.340 0.005 0.000 0.229 89 R C 2.602 178.980 176.300 0.129 0.000 1.120 89 R CA 0.674 56.857 56.100 0.138 0.000 0.967 89 R CB -0.637 29.743 30.300 0.133 0.000 0.862 89 R HN 0.334 nan 8.270 nan 0.000 0.436 90 L N 0.854 122.129 121.223 0.086 0.000 2.012 90 L HA -0.195 4.148 4.340 0.005 0.000 0.210 90 L C 2.537 179.417 176.870 0.017 0.000 1.073 90 L CA 1.280 56.117 54.840 -0.004 0.000 0.748 90 L CB -0.685 41.269 42.059 -0.176 0.000 0.891 90 L HN 0.004 nan 8.230 nan 0.000 0.431 91 V N 0.117 120.063 119.914 0.053 0.000 2.332 91 V HA -0.325 3.797 4.120 0.005 0.000 0.248 91 V C 2.778 178.985 176.094 0.188 0.000 1.055 91 V CA 1.782 64.144 62.300 0.104 0.000 1.038 91 V CB -1.092 30.827 31.823 0.160 0.000 0.651 91 V HN 0.499 nan 8.190 nan 0.000 0.450 92 A N 0.329 123.343 122.820 0.322 0.000 1.849 92 A HA -0.211 4.112 4.320 0.005 0.000 0.217 92 A C 2.392 180.079 177.584 0.172 0.000 1.202 92 A CA 2.508 54.800 52.037 0.424 0.000 0.629 92 A CB -1.010 18.324 19.000 0.557 0.000 0.834 92 A HN 0.341 nan 8.150 nan 0.000 0.447 93 V N -0.442 119.550 119.914 0.129 0.000 2.380 93 V HA -0.266 3.857 4.120 0.005 0.000 0.251 93 V C 2.495 178.602 176.094 0.022 0.000 1.063 93 V CA 2.042 64.380 62.300 0.062 0.000 1.055 93 V CB -0.984 30.868 31.823 0.047 0.000 0.657 93 V HN 0.361 nan 8.190 nan 0.000 0.455 94 V N -0.806 119.118 119.914 0.017 0.000 2.407 94 V HA -0.188 3.935 4.120 0.005 0.000 0.248 94 V C 2.370 178.447 176.094 -0.028 0.000 1.055 94 V CA 2.016 64.309 62.300 -0.012 0.000 1.049 94 V CB 0.192 32.003 31.823 -0.020 0.000 0.662 94 V HN 0.453 nan 8.190 nan 0.000 0.455 95 V N 0.059 119.952 119.914 -0.034 0.000 2.407 95 V HA -0.244 3.879 4.120 0.005 0.000 0.245 95 V C 2.226 178.259 176.094 -0.101 0.000 1.041 95 V CA 2.334 64.577 62.300 -0.094 0.000 1.040 95 V CB -0.079 31.633 31.823 -0.185 0.000 0.671 95 V HN 0.602 nan 8.190 nan 0.000 0.455 96 M N 0.566 120.117 119.600 -0.081 0.000 2.132 96 M HA -0.084 4.399 4.480 0.005 0.000 0.263 96 M C 2.091 178.370 176.300 -0.036 0.000 1.065 96 M CA 2.351 57.610 55.300 -0.068 0.000 1.122 96 M CB -1.220 31.357 32.600 -0.039 0.000 1.365 96 M HN 0.337 nan 8.290 nan 0.000 0.411 97 V N -0.855 119.042 119.914 -0.027 0.000 2.469 97 V HA -0.180 3.943 4.120 0.005 0.000 0.251 97 V C 2.484 178.558 176.094 -0.033 0.000 1.064 97 V CA 1.797 64.083 62.300 -0.022 0.000 1.066 97 V CB -1.781 30.030 31.823 -0.020 0.000 0.667 97 V HN 0.431 nan 8.190 nan 0.000 0.461 98 A N 1.312 124.101 122.820 -0.052 0.000 1.897 98 A HA 0.173 4.496 4.320 0.005 0.000 0.215 98 A C 2.363 179.896 177.584 -0.084 0.000 1.181 98 A CA 1.721 53.711 52.037 -0.078 0.000 0.620 98 A CB -1.501 17.443 19.000 -0.093 0.000 0.821 98 A HN 0.682 nan 8.150 nan 0.000 0.443 99 G N 1.325 110.102 108.800 -0.040 0.000 2.701 99 G HA2 -0.318 3.645 3.960 0.005 0.000 0.215 99 G HA3 -0.318 3.645 3.960 0.005 0.000 0.215 99 G C 1.536 176.567 174.900 0.218 0.000 1.297 99 G CA 1.799 46.953 45.100 0.090 0.000 0.807 99 G HN 0.862 nan 8.290 nan 0.000 0.608 100 I N -1.091 119.563 120.570 0.141 0.000 2.290 100 I HA -0.220 3.953 4.170 0.005 0.000 0.253 100 I C 2.474 178.643 176.117 0.086 0.000 1.112 100 I CA 2.105 63.473 61.300 0.114 0.000 1.377 100 I CB -1.214 36.808 38.000 0.037 0.000 1.060 100 I HN 0.138 nan 8.210 nan 0.000 0.428 101 T N 0.444 115.011 114.554 0.021 0.000 2.668 101 T HA -0.154 4.198 4.350 0.005 0.000 0.258 101 T C 2.110 176.766 174.700 -0.074 0.000 1.051 101 T CA 2.028 64.113 62.100 -0.024 0.000 1.155 101 T CB -0.226 68.614 68.868 -0.047 0.000 0.864 101 T HN 0.507 nan 8.240 nan 0.000 0.413 102 S N 0.029 115.620 115.700 -0.181 0.000 2.423 102 S HA -0.128 4.345 4.470 0.005 0.000 0.238 102 S C 1.604 175.956 174.600 -0.412 0.000 1.028 102 S CA 1.315 59.303 58.200 -0.353 0.000 1.000 102 S CB -0.509 62.361 63.200 -0.549 0.000 0.797 102 S HN 0.422 nan 8.310 nan 0.000 0.487 103 F N 0.965 120.872 119.950 -0.072 0.000 2.317 103 F HA 0.319 4.850 4.527 0.005 0.000 0.290 103 F C 2.658 178.426 175.800 -0.055 0.000 1.075 103 F CA 0.427 58.385 58.000 -0.070 0.000 1.380 103 F CB -1.215 37.742 39.000 -0.073 0.000 1.093 103 F HN 0.263 nan 8.300 nan 0.000 0.524 104 G N 0.322 109.195 108.800 0.120 0.000 2.485 104 G HA2 -0.242 3.721 3.960 0.005 0.000 0.221 104 G HA3 -0.242 3.721 3.960 0.005 0.000 0.221 104 G C 1.728 176.650 174.900 0.037 0.000 1.115 104 G CA 0.841 45.978 45.100 0.062 0.000 0.751 104 G HN 0.224 nan 8.290 nan 0.000 0.567 105 L N 0.012 121.240 121.223 0.008 0.000 1.943 105 L HA -0.066 4.277 4.340 0.005 0.000 0.215 105 L C 2.983 179.853 176.870 0.001 0.000 1.074 105 L CA 1.222 56.057 54.840 -0.009 0.000 0.759 105 L CB -0.620 41.401 42.059 -0.064 0.000 0.888 105 L HN 0.081 nan 8.230 nan 0.000 0.433 106 V N -0.813 119.085 119.914 -0.027 0.000 2.688 106 V HA -0.320 3.803 4.120 0.005 0.000 0.256 106 V C 2.340 178.441 176.094 0.013 0.000 1.084 106 V CA 2.162 64.438 62.300 -0.040 0.000 1.103 106 V CB -0.522 31.270 31.823 -0.052 0.000 0.688 106 V HN 0.592 nan 8.190 nan 0.000 0.480 107 T N -0.367 114.211 114.554 0.040 0.000 2.904 107 T HA -0.022 4.331 4.350 0.005 0.000 0.267 107 T C 1.846 176.575 174.700 0.049 0.000 1.059 107 T CA 1.323 63.444 62.100 0.036 0.000 1.137 107 T CB -0.130 68.761 68.868 0.039 0.000 0.879 107 T HN 0.584 nan 8.240 nan 0.000 0.467 108 A N 0.775 123.637 122.820 0.070 0.000 2.081 108 A HA 0.567 4.890 4.320 0.005 0.000 0.214 108 A C 2.494 180.193 177.584 0.192 0.000 1.158 108 A CA 1.041 53.137 52.037 0.098 0.000 0.724 108 A CB -0.618 18.429 19.000 0.077 0.000 0.826 108 A HN 0.433 nan 8.150 nan 0.000 0.463 109 A N -0.016 122.940 122.820 0.227 0.000 1.877 109 A HA -0.025 4.298 4.320 0.005 0.000 0.216 109 A C 1.902 179.850 177.584 0.607 0.000 1.186 109 A CA 1.667 53.977 52.037 0.455 0.000 0.620 109 A CB -0.498 18.606 19.000 0.173 0.000 0.822 109 A HN 0.367 nan 8.150 nan 0.000 0.443 110 L N -0.456 120.952 121.223 0.309 0.000 2.093 110 L HA -0.055 4.288 4.340 0.005 0.000 0.208 110 L C 2.945 179.748 176.870 -0.112 0.000 1.085 110 L CA 1.657 56.553 54.840 0.093 0.000 0.755 110 L CB -1.301 40.701 42.059 -0.096 0.000 0.904 110 L HN 0.411 nan 8.230 nan 0.000 0.435 111 A N -0.570 122.261 122.820 0.018 0.000 1.858 111 A HA -0.233 4.090 4.320 0.005 0.000 0.216 111 A C 2.420 180.067 177.584 0.105 0.000 1.190 111 A CA 2.496 54.562 52.037 0.048 0.000 0.617 111 A CB -1.085 17.954 19.000 0.065 0.000 0.827 111 A HN 0.508 nan 8.150 nan 0.000 0.443 112 T N -4.514 110.105 114.554 0.108 0.000 2.904 112 T HA -0.176 4.177 4.350 0.005 0.000 0.267 112 T C 1.835 176.567 174.700 0.054 0.000 1.059 112 T CA 1.142 63.236 62.100 -0.010 0.000 1.137 112 T CB -0.516 68.184 68.868 -0.280 0.000 0.879 112 T HN 0.654 nan 8.240 nan 0.000 0.467 113 W N 0.538 121.857 121.300 0.033 0.000 2.421 113 W HA -0.032 4.629 4.660 0.003 0.000 0.270 113 W C 0.643 177.256 176.519 0.157 0.000 1.233 113 W CA 0.024 57.361 57.345 -0.014 0.000 1.226 113 W CB -0.157 29.134 29.460 -0.281 0.000 1.121 113 W HN 0.191 nan 8.180 nan 0.000 0.579 114 F N 0.099 120.000 119.950 -0.083 0.000 2.780 114 F HA -0.012 4.518 4.527 0.004 0.000 0.299 114 F C 1.883 177.573 175.800 -0.184 0.000 1.146 114 F CA 0.346 58.245 58.000 -0.168 0.000 1.428 114 F CB -0.931 38.057 39.000 -0.019 0.000 1.115 114 F HN -0.245 nan 8.300 nan 0.000 0.583 115 V N -1.424 118.498 119.914 0.013 0.000 2.788 115 V HA 0.101 4.224 4.120 0.005 0.000 0.241 115 V C 2.492 178.504 176.094 -0.137 0.000 1.083 115 V CA 1.227 63.492 62.300 -0.058 0.000 1.103 115 V CB -0.764 31.038 31.823 -0.035 0.000 0.800 115 V HN 0.261 nan 8.190 nan 0.000 0.476 116 G N 0.362 109.053 108.800 -0.181 0.000 2.615 116 G HA2 -0.174 3.789 3.960 0.005 0.000 0.213 116 G HA3 -0.174 3.789 3.960 0.005 0.000 0.213 116 G C 1.070 175.795 174.900 -0.291 0.000 1.135 116 G CA 0.318 45.294 45.100 -0.207 0.000 0.772 116 G HN 0.261 nan 8.290 nan 0.000 0.542 117 R N 0.246 120.544 120.500 -0.337 0.000 2.989 117 R HA 0.209 4.552 4.340 0.005 0.000 0.340 117 R C 0.177 176.357 176.300 -0.200 0.000 1.205 117 R CA -0.230 55.696 56.100 -0.289 0.000 1.235 117 R CB 0.643 30.714 30.300 -0.383 0.000 1.394 117 R HN 0.188 nan 8.270 nan 0.000 0.598 118 E N 0.344 120.454 120.200 -0.149 0.000 2.431 118 E HA -0.012 4.340 4.350 0.005 0.000 0.200 118 E C 0.886 177.433 176.600 -0.088 0.000 0.995 118 E CA 0.181 56.516 56.400 -0.109 0.000 0.915 118 E CB 0.402 30.051 29.700 -0.085 0.000 0.930 118 E HN 0.472 nan 8.360 nan 0.000 0.496 119 Q N 0.000 119.746 119.800 -0.090 0.000 2.315 119 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 119 Q CA 0.000 55.761 55.803 -0.070 0.000 1.022 119 Q CB 0.000 28.696 28.738 -0.069 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481