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 3gw1_1_B DATA FIRST_RESID 38 DATA SEQUENCE PSLYRVLILN DDYTPMEFVV YVLERFFNKS REDATRIMLH VHQNGVGVCG DATA SEQUENCE VYTYEVAETK VAQVIDSARR HQHPLQCTME KD 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.343 177.300 0.071 0.000 1.155 38 P CA 0.000 63.138 63.100 0.064 0.000 0.800 38 P CB 0.000 31.733 31.700 0.056 0.000 0.726 39 S N 1.301 117.050 115.700 0.083 0.000 2.603 39 S HA 0.673 5.147 4.470 0.007 0.000 0.268 39 S C 0.216 174.898 174.600 0.137 0.000 1.317 39 S CA -0.325 57.907 58.200 0.054 0.000 1.012 39 S CB 0.402 63.599 63.200 -0.004 0.000 0.926 39 S HN 0.316 nan 8.310 nan 0.000 0.539 40 L N 2.137 123.386 121.223 0.044 0.000 2.304 40 L HA 0.619 4.963 4.340 0.007 0.000 0.268 40 L C -1.401 175.490 176.870 0.035 0.000 1.010 40 L CA -0.982 53.953 54.840 0.157 0.000 0.813 40 L CB 1.242 43.349 42.059 0.080 0.000 1.315 40 L HN 0.663 nan 8.230 nan 0.000 0.445 41 Y N -0.267 120.099 120.300 0.111 0.000 2.457 41 Y HA 0.423 4.977 4.550 0.007 0.000 0.343 41 Y C -0.343 175.625 175.900 0.114 0.000 0.994 41 Y CA -0.861 57.313 58.100 0.124 0.000 1.031 41 Y CB 1.810 40.395 38.460 0.209 0.000 1.246 41 Y HN 0.342 nan 8.280 nan 0.000 0.449 42 R N 1.755 122.364 120.500 0.181 0.000 2.357 42 R HA 0.596 4.940 4.340 0.007 0.000 0.296 42 R C -1.159 175.248 176.300 0.178 0.000 1.052 42 R CA -0.829 55.341 56.100 0.117 0.000 0.988 42 R CB 1.134 31.457 30.300 0.038 0.000 1.025 42 R HN 0.331 nan 8.270 nan 0.000 0.469 43 V N 5.720 125.742 119.914 0.180 0.000 2.347 43 V HA 0.330 4.455 4.120 0.007 0.000 0.280 43 V C -0.016 176.123 176.094 0.075 0.000 1.021 43 V CA -0.561 61.863 62.300 0.205 0.000 0.847 43 V CB 1.022 33.085 31.823 0.401 0.000 0.990 43 V HN 0.531 nan 8.190 nan 0.000 0.444 44 L N 6.086 127.348 121.223 0.065 0.000 2.322 44 L HA 0.749 5.094 4.340 0.007 0.000 0.269 44 L C -0.326 176.555 176.870 0.019 0.000 1.012 44 L CA -0.833 54.017 54.840 0.016 0.000 0.815 44 L CB 1.928 44.007 42.059 0.034 0.000 1.295 44 L HN 0.581 nan 8.230 nan 0.000 0.438 45 I N -0.358 120.210 120.570 -0.004 0.000 2.646 45 I HA 0.605 4.779 4.170 0.007 0.000 0.299 45 I C -0.994 175.138 176.117 0.026 0.000 1.036 45 I CA -0.865 60.447 61.300 0.019 0.000 1.074 45 I CB 1.905 39.908 38.000 0.006 0.000 1.258 45 I HN 0.401 nan 8.210 nan 0.000 0.430 46 L N 3.236 124.482 121.223 0.037 0.000 2.334 46 L HA 0.445 4.789 4.340 0.007 0.000 0.275 46 L C -0.070 176.817 176.870 0.029 0.000 1.036 46 L CA -0.606 54.252 54.840 0.030 0.000 0.807 46 L CB 1.347 43.427 42.059 0.035 0.000 1.231 46 L HN 0.645 nan 8.230 nan 0.000 0.438 47 N N 1.010 119.712 118.700 0.004 0.000 2.520 47 N HA 0.220 4.964 4.740 0.007 0.000 0.273 47 N C -1.186 174.323 175.510 -0.001 0.000 1.155 47 N CA -0.157 52.886 53.050 -0.012 0.000 0.967 47 N CB 0.730 39.174 38.487 -0.072 0.000 1.092 47 N HN 0.689 nan 8.380 nan 0.000 0.457 48 D N -0.217 120.193 120.400 0.017 0.000 2.566 48 D HA 0.350 4.995 4.640 0.007 0.000 0.254 48 D C -0.605 175.673 176.300 -0.038 0.000 1.090 48 D CA -0.638 53.386 54.000 0.041 0.000 1.034 48 D CB 0.904 41.790 40.800 0.144 0.000 1.434 48 D HN 0.255 nan 8.370 nan 0.000 0.509 49 D N -1.290 119.020 120.400 -0.150 0.000 2.349 49 D HA 0.072 4.716 4.640 0.007 0.000 0.214 49 D C 0.178 176.132 176.300 -0.576 0.000 1.063 49 D CA 0.467 54.196 54.000 -0.452 0.000 0.847 49 D CB 0.365 40.748 40.800 -0.695 0.000 0.933 49 D HN 0.433 nan 8.370 nan 0.000 0.513 50 Y N 0.033 120.359 120.300 0.043 0.000 2.589 50 Y HA 0.121 4.681 4.550 0.016 0.000 0.271 50 Y C 1.139 177.064 175.900 0.042 0.000 1.107 50 Y CA -0.101 58.030 58.100 0.052 0.000 1.273 50 Y CB -0.039 38.459 38.460 0.063 0.000 1.266 50 Y HN -0.291 nan 8.280 nan 0.000 0.504 51 T N 4.829 119.481 114.554 0.163 0.000 2.867 51 T HA 0.121 4.475 4.350 0.007 0.000 0.297 51 T C -2.371 172.303 174.700 -0.042 0.000 0.989 51 T CA -0.894 61.205 62.100 -0.001 0.000 1.159 51 T CB 0.432 69.355 68.868 0.091 0.000 0.928 51 T HN -0.107 nan 8.240 nan 0.000 0.538 52 P HA 0.154 nan 4.420 nan 0.000 0.269 52 P C 1.023 178.340 177.300 0.029 0.000 1.209 52 P CA -0.150 62.923 63.100 -0.045 0.000 0.776 52 P CB 0.459 32.122 31.700 -0.063 0.000 0.876 53 M N 0.823 120.445 119.600 0.035 0.000 2.159 53 M HA -0.184 4.300 4.480 0.007 0.000 0.263 53 M C 1.690 178.025 176.300 0.058 0.000 1.063 53 M CA 1.774 57.096 55.300 0.036 0.000 1.110 53 M CB -0.441 32.156 32.600 -0.005 0.000 1.374 53 M HN 0.408 nan 8.290 nan 0.000 0.411 54 E N 0.421 120.667 120.200 0.076 0.000 2.106 54 E HA -0.161 4.194 4.350 0.007 0.000 0.192 54 E C 1.606 178.312 176.600 0.176 0.000 0.984 54 E CA 1.175 57.639 56.400 0.106 0.000 0.806 54 E CB -0.250 29.508 29.700 0.097 0.000 0.750 54 E HN 0.428 nan 8.360 nan 0.000 0.458 55 F N -0.164 119.797 119.950 0.019 0.000 2.186 55 F HA -0.108 4.422 4.527 0.005 0.000 0.299 55 F C 1.786 177.667 175.800 0.135 0.000 1.090 55 F CA 0.937 58.968 58.000 0.051 0.000 1.307 55 F CB -0.268 38.680 39.000 -0.088 0.000 1.019 55 F HN -0.085 nan 8.300 nan 0.000 0.489 56 V N -0.513 119.379 119.914 -0.036 0.000 2.343 56 V HA -0.270 3.854 4.120 0.007 0.000 0.247 56 V C 2.437 178.500 176.094 -0.052 0.000 1.051 56 V CA 1.618 63.858 62.300 -0.100 0.000 1.036 56 V CB -1.076 30.752 31.823 0.009 0.000 0.654 56 V HN 0.252 nan 8.190 nan 0.000 0.451 57 V N -0.595 119.330 119.914 0.017 0.000 2.358 57 V HA -0.278 3.846 4.120 0.007 0.000 0.246 57 V C 2.286 178.410 176.094 0.050 0.000 1.047 57 V CA 2.378 64.700 62.300 0.037 0.000 1.035 57 V CB -0.780 31.075 31.823 0.053 0.000 0.658 57 V HN 0.690 nan 8.190 nan 0.000 0.452 58 Y N 0.426 120.694 120.300 -0.055 0.000 2.165 58 Y HA -0.236 4.317 4.550 0.006 0.000 0.286 58 Y C 2.343 178.193 175.900 -0.083 0.000 1.155 58 Y CA 1.955 60.024 58.100 -0.051 0.000 1.164 58 Y CB -0.407 38.053 38.460 0.001 0.000 0.978 58 Y HN 0.027 nan 8.280 nan 0.000 0.513 59 V N 0.553 120.339 119.914 -0.213 0.000 2.261 59 V HA -0.321 3.803 4.120 0.007 0.000 0.246 59 V C 2.463 178.635 176.094 0.131 0.000 1.047 59 V CA 2.206 64.452 62.300 -0.090 0.000 1.015 59 V CB -0.689 31.033 31.823 -0.168 0.000 0.642 59 V HN 0.481 nan 8.190 nan 0.000 0.446 60 L N -0.543 120.767 121.223 0.145 0.000 2.046 60 L HA -0.198 4.146 4.340 0.007 0.000 0.208 60 L C 2.529 179.493 176.870 0.158 0.000 1.077 60 L CA 1.725 56.737 54.840 0.288 0.000 0.747 60 L CB -0.623 41.498 42.059 0.104 0.000 0.896 60 L HN 0.369 nan 8.230 nan 0.000 0.432 61 E N -0.387 119.811 120.200 -0.003 0.000 2.153 61 E HA -0.256 4.098 4.350 0.007 0.000 0.194 61 E C 2.259 178.759 176.600 -0.168 0.000 0.988 61 E CA 1.114 57.477 56.400 -0.062 0.000 0.811 61 E CB 0.020 29.676 29.700 -0.074 0.000 0.746 61 E HN 0.358 nan 8.360 nan 0.000 0.466 62 R N -0.433 119.855 120.500 -0.352 0.000 2.105 62 R HA 0.004 4.348 4.340 0.007 0.000 0.214 62 R C 1.432 177.323 176.300 -0.682 0.000 1.091 62 R CA 0.709 56.431 56.100 -0.630 0.000 1.007 62 R CB 0.126 29.753 30.300 -1.122 0.000 0.912 62 R HN 0.043 nan 8.270 nan 0.000 0.450 63 F N -1.336 118.411 119.950 -0.337 0.000 2.717 63 F HA 0.280 4.810 4.527 0.006 0.000 0.295 63 F C 0.594 175.951 175.800 -0.738 0.000 1.117 63 F CA 0.065 57.727 58.000 -0.563 0.000 1.361 63 F CB 0.603 39.153 39.000 -0.750 0.000 1.112 63 F HN -0.058 nan 8.300 nan 0.000 0.594 64 F N -0.964 119.034 119.950 0.080 0.000 2.746 64 F HA 0.245 4.778 4.527 0.009 0.000 0.320 64 F C 0.543 176.382 175.800 0.064 0.000 1.097 64 F CA -0.601 57.464 58.000 0.107 0.000 1.195 64 F CB -0.442 38.631 39.000 0.122 0.000 1.056 64 F HN -0.159 nan 8.300 nan 0.000 0.562 65 N N 1.194 119.958 118.700 0.108 0.000 2.783 65 N HA -0.175 4.570 4.740 0.007 0.000 0.247 65 N C -0.941 174.609 175.510 0.066 0.000 1.089 65 N CA 0.209 53.291 53.050 0.053 0.000 0.690 65 N CB -0.355 38.168 38.487 0.060 0.000 0.991 65 N HN -0.056 nan 8.380 nan 0.000 0.552 66 K N 0.283 120.723 120.400 0.067 0.000 2.123 66 K HA 0.397 4.721 4.320 0.007 0.000 0.259 66 K C 0.692 177.302 176.600 0.018 0.000 0.960 66 K CA -0.487 55.828 56.287 0.046 0.000 0.872 66 K CB 1.446 33.977 32.500 0.052 0.000 1.079 66 K HN 0.309 nan 8.250 nan 0.000 0.440 67 S N 0.926 116.633 115.700 0.012 0.000 2.606 67 S HA 0.108 4.582 4.470 0.007 0.000 0.257 67 S C 1.087 175.691 174.600 0.007 0.000 1.327 67 S CA -0.320 57.883 58.200 0.005 0.000 0.984 67 S CB 0.997 64.200 63.200 0.004 0.000 0.941 67 S HN 0.655 nan 8.310 nan 0.000 0.576 68 R N -0.209 120.295 120.500 0.007 0.000 2.276 68 R HA -0.016 4.329 4.340 0.007 0.000 0.203 68 R C 1.846 178.151 176.300 0.008 0.000 1.017 68 R CA 0.975 57.081 56.100 0.011 0.000 1.010 68 R CB -0.267 30.042 30.300 0.015 0.000 0.900 68 R HN 0.852 nan 8.270 nan 0.000 0.469 69 E N 0.911 121.114 120.200 0.005 0.000 2.046 69 E HA -0.141 4.214 4.350 0.007 0.000 0.190 69 E C 1.139 177.738 176.600 -0.000 0.000 0.982 69 E CA 1.659 58.060 56.400 0.002 0.000 0.800 69 E CB -0.031 29.669 29.700 0.000 0.000 0.756 69 E HN 0.172 nan 8.360 nan 0.000 0.449 70 D N 0.178 120.577 120.400 -0.002 0.000 2.097 70 D HA -0.128 4.516 4.640 0.007 0.000 0.195 70 D C 1.802 178.098 176.300 -0.006 0.000 0.989 70 D CA 1.623 55.618 54.000 -0.008 0.000 0.827 70 D CB -0.608 40.188 40.800 -0.006 0.000 0.966 70 D HN 0.301 nan 8.370 nan 0.000 0.456 71 A N 0.429 123.251 122.820 0.004 0.000 1.892 71 A HA -0.230 4.094 4.320 0.007 0.000 0.218 71 A C 2.377 179.965 177.584 0.007 0.000 1.188 71 A CA 2.552 54.593 52.037 0.008 0.000 0.631 71 A CB -1.128 17.882 19.000 0.016 0.000 0.822 71 A HN 0.260 nan 8.150 nan 0.000 0.447 72 T N -0.761 113.798 114.554 0.008 0.000 2.759 72 T HA -0.177 4.178 4.350 0.007 0.000 0.269 72 T C 2.015 176.721 174.700 0.010 0.000 1.042 72 T CA 1.595 63.700 62.100 0.007 0.000 1.140 72 T CB -0.270 68.601 68.868 0.004 0.000 0.864 72 T HN 0.637 nan 8.240 nan 0.000 0.455 73 R N 0.907 121.410 120.500 0.007 0.000 2.070 73 R HA -0.037 4.307 4.340 0.007 0.000 0.232 73 R C 2.407 178.727 176.300 0.033 0.000 1.138 73 R CA 1.590 57.698 56.100 0.013 0.000 0.936 73 R CB -0.540 29.756 30.300 -0.007 0.000 0.839 73 R HN 0.351 nan 8.270 nan 0.000 0.429 74 I N 1.155 121.726 120.570 0.002 0.000 2.208 74 I HA -0.330 3.844 4.170 0.007 0.000 0.245 74 I C 2.819 178.974 176.117 0.063 0.000 1.097 74 I CA 1.263 62.565 61.300 0.002 0.000 1.363 74 I CB -0.381 37.582 38.000 -0.062 0.000 1.051 74 I HN 0.422 nan 8.210 nan 0.000 0.413 75 M N 0.991 120.615 119.600 0.039 0.000 2.086 75 M HA -0.199 4.286 4.480 0.007 0.000 0.261 75 M C 2.352 178.698 176.300 0.077 0.000 1.067 75 M CA 2.086 57.415 55.300 0.049 0.000 1.116 75 M CB -0.528 32.088 32.600 0.027 0.000 1.348 75 M HN 0.218 nan 8.290 nan 0.000 0.407 76 L N -0.742 120.518 121.223 0.061 0.000 2.056 76 L HA -0.243 4.102 4.340 0.007 0.000 0.207 76 L C 2.627 179.562 176.870 0.109 0.000 1.078 76 L CA 1.713 56.588 54.840 0.058 0.000 0.749 76 L CB -1.104 40.968 42.059 0.022 0.000 0.901 76 L HN 0.449 nan 8.230 nan 0.000 0.433 77 H N -0.279 118.805 119.070 0.022 0.000 2.289 77 H HA -0.186 4.378 4.556 0.012 0.000 0.296 77 H C 2.133 177.476 175.328 0.025 0.000 1.091 77 H CA 2.312 58.369 56.048 0.016 0.000 1.274 77 H CB -0.167 29.591 29.762 -0.007 0.000 1.364 77 H HN -0.006 nan 8.280 nan 0.000 0.490 78 V N 0.499 120.450 119.914 0.062 0.000 2.332 78 V HA -0.304 3.820 4.120 0.007 0.000 0.248 78 V C 2.339 178.411 176.094 -0.037 0.000 1.055 78 V CA 2.371 64.665 62.300 -0.009 0.000 1.038 78 V CB -0.857 31.007 31.823 0.068 0.000 0.651 78 V HN 0.650 nan 8.190 nan 0.000 0.450 79 H N -0.145 118.891 119.070 -0.057 0.000 2.422 79 H HA -0.186 4.362 4.556 -0.013 0.000 0.298 79 H C 2.299 177.581 175.328 -0.077 0.000 1.098 79 H CA 2.147 58.163 56.048 -0.053 0.000 1.315 79 H CB 0.187 29.929 29.762 -0.033 0.000 1.382 79 H HN 0.524 nan 8.280 nan 0.000 0.523 80 Q N -1.185 118.597 119.800 -0.029 0.000 2.324 80 Q HA -0.011 4.333 4.340 0.007 0.000 0.207 80 Q C 1.764 177.670 176.000 -0.157 0.000 0.928 80 Q CA 0.758 56.513 55.803 -0.080 0.000 0.890 80 Q CB 0.271 28.994 28.738 -0.024 0.000 1.001 80 Q HN 0.366 nan 8.270 nan 0.000 0.517 81 N N -0.390 118.160 118.700 -0.249 0.000 2.416 81 N HA -0.044 4.700 4.740 0.007 0.000 0.177 81 N C 1.072 176.482 175.510 -0.166 0.000 1.036 81 N CA 1.359 54.254 53.050 -0.260 0.000 0.901 81 N CB 0.441 38.625 38.487 -0.506 0.000 0.976 81 N HN 0.331 nan 8.380 nan 0.000 0.444 82 G N -1.160 107.550 108.800 -0.150 0.000 2.268 82 G HA2 -0.211 3.753 3.960 0.007 0.000 0.240 82 G HA3 -0.211 3.753 3.960 0.007 0.000 0.240 82 G C -0.115 174.752 174.900 -0.056 0.000 1.010 82 G CA 0.451 45.493 45.100 -0.096 0.000 0.618 82 G HN 0.542 nan 8.290 nan 0.000 0.516 83 V N -0.318 119.564 119.914 -0.054 0.000 3.120 83 V HA 0.879 5.004 4.120 0.007 0.000 0.303 83 V C -0.189 175.947 176.094 0.070 0.000 1.238 83 V CA 0.599 62.902 62.300 0.005 0.000 1.008 83 V CB 2.103 33.935 31.823 0.014 0.000 1.064 83 V HN 1.731 nan 8.190 nan 0.000 0.434 84 G N 2.699 111.556 108.800 0.095 0.000 2.742 84 G HA2 0.558 4.523 3.960 0.007 0.000 0.296 84 G HA3 0.558 4.523 3.960 0.007 0.000 0.296 84 G C -1.590 173.312 174.900 0.004 0.000 1.436 84 G CA -0.467 44.723 45.100 0.151 0.000 0.928 84 G HN 0.847 nan 8.290 nan 0.000 0.520 85 V N 1.020 120.902 119.914 -0.053 0.000 2.508 85 V HA 0.124 4.248 4.120 0.007 0.000 0.281 85 V C 1.043 177.015 176.094 -0.203 0.000 1.041 85 V CA -0.336 61.900 62.300 -0.106 0.000 1.016 85 V CB 0.892 32.655 31.823 -0.101 0.000 0.984 85 V HN 0.960 nan 8.190 nan 0.000 0.478 86 C N 3.519 122.632 119.300 -0.312 0.000 2.492 86 C HA 0.504 4.969 4.460 0.007 0.000 0.279 86 C C 1.267 176.019 174.990 -0.397 0.000 1.335 86 C CA 0.547 59.173 59.018 -0.652 0.000 1.734 86 C CB -0.780 26.008 27.740 -1.587 0.000 2.027 86 C HN 1.063 nan 8.230 nan 0.000 0.496 87 G N -1.092 107.611 108.800 -0.163 0.000 2.451 87 G HA2 0.510 4.474 3.960 0.007 0.000 0.292 87 G HA3 0.510 4.474 3.960 0.007 0.000 0.292 87 G C -2.041 172.652 174.900 -0.344 0.000 1.427 87 G CA -0.177 44.815 45.100 -0.179 0.000 0.792 87 G HN -0.028 nan 8.290 nan 0.000 0.498 88 V N 0.699 120.181 119.914 -0.720 0.000 2.525 88 V HA 0.734 4.858 4.120 0.007 0.000 0.299 88 V C -1.124 174.573 176.094 -0.661 0.000 1.034 88 V CA -0.640 61.379 62.300 -0.468 0.000 0.863 88 V CB 0.687 32.382 31.823 -0.213 0.000 0.999 88 V HN 0.738 nan 8.190 nan 0.000 0.423 89 Y N 0.555 120.934 120.300 0.131 0.000 2.669 89 Y HA 0.642 5.196 4.550 0.007 0.000 0.335 89 Y C 0.867 176.865 175.900 0.163 0.000 1.116 89 Y CA -1.227 56.946 58.100 0.122 0.000 1.081 89 Y CB 1.229 39.751 38.460 0.103 0.000 1.297 89 Y HN 0.658 nan 8.280 nan 0.000 0.484 90 T N -2.215 112.527 114.554 0.313 0.000 2.855 90 T HA -0.075 4.279 4.350 0.007 0.000 0.314 90 T C 0.749 175.616 174.700 0.278 0.000 1.077 90 T CA -0.146 62.117 62.100 0.271 0.000 1.095 90 T CB 0.388 69.365 68.868 0.182 0.000 0.987 90 T HN 0.663 nan 8.240 nan 0.000 0.546 91 Y N 2.513 122.867 120.300 0.091 0.000 2.002 91 Y HA -0.290 4.264 4.550 0.007 0.000 0.268 91 Y C 2.551 178.370 175.900 -0.135 0.000 1.177 91 Y CA 2.580 60.562 58.100 -0.197 0.000 1.111 91 Y CB -0.623 37.645 38.460 -0.320 0.000 0.952 91 Y HN 0.881 nan 8.280 nan 0.000 0.491 92 E N -0.859 119.189 120.200 -0.254 0.000 2.107 92 E HA -0.109 4.245 4.350 0.007 0.000 0.191 92 E C 2.371 178.833 176.600 -0.230 0.000 0.982 92 E CA 1.493 57.671 56.400 -0.369 0.000 0.809 92 E CB -1.178 28.398 29.700 -0.206 0.000 0.756 92 E HN 0.421 nan 8.360 nan 0.000 0.459 93 V N 2.334 122.180 119.914 -0.114 0.000 2.332 93 V HA -0.265 3.859 4.120 0.007 0.000 0.248 93 V C 2.724 178.696 176.094 -0.202 0.000 1.055 93 V CA 2.059 64.277 62.300 -0.137 0.000 1.038 93 V CB -0.932 30.862 31.823 -0.049 0.000 0.651 93 V HN 0.420 nan 8.190 nan 0.000 0.450 94 A N -0.863 121.927 122.820 -0.051 0.000 1.902 94 A HA -0.263 4.062 4.320 0.007 0.000 0.217 94 A C 2.238 179.771 177.584 -0.085 0.000 1.181 94 A CA 1.954 54.019 52.037 0.045 0.000 0.623 94 A CB -0.505 18.637 19.000 0.237 0.000 0.818 94 A HN 0.595 nan 8.150 nan 0.000 0.443 95 E N -0.808 119.248 120.200 -0.239 0.000 2.077 95 E HA -0.141 4.213 4.350 0.007 0.000 0.193 95 E C 2.089 178.572 176.600 -0.196 0.000 0.989 95 E CA 1.689 57.922 56.400 -0.278 0.000 0.800 95 E CB -0.204 29.189 29.700 -0.512 0.000 0.746 95 E HN 0.709 nan 8.360 nan 0.000 0.452 96 T N 0.973 115.405 114.554 -0.204 0.000 2.867 96 T HA -0.106 4.249 4.350 0.007 0.000 0.268 96 T C 1.696 176.290 174.700 -0.178 0.000 1.057 96 T CA 0.911 62.908 62.100 -0.171 0.000 1.136 96 T CB -0.043 68.726 68.868 -0.164 0.000 0.874 96 T HN 0.092 nan 8.240 nan 0.000 0.466 97 K N 0.594 120.868 120.400 -0.210 0.000 2.155 97 K HA 0.065 4.390 4.320 0.007 0.000 0.203 97 K C 2.321 178.827 176.600 -0.157 0.000 1.052 97 K CA 0.570 56.710 56.287 -0.245 0.000 0.948 97 K CB -0.236 32.078 32.500 -0.310 0.000 0.728 97 K HN 0.171 nan 8.250 nan 0.000 0.448 98 V N 1.406 121.278 119.914 -0.069 0.000 2.358 98 V HA -0.223 3.901 4.120 0.007 0.000 0.246 98 V C 2.335 178.384 176.094 -0.074 0.000 1.047 98 V CA 2.029 64.314 62.300 -0.025 0.000 1.035 98 V CB -0.532 31.296 31.823 0.009 0.000 0.658 98 V HN 0.317 nan 8.190 nan 0.000 0.452 99 A N -0.827 121.936 122.820 -0.096 0.000 1.930 99 A HA -0.266 4.058 4.320 0.007 0.000 0.217 99 A C 2.153 179.665 177.584 -0.120 0.000 1.175 99 A CA 1.785 53.769 52.037 -0.088 0.000 0.627 99 A CB -0.444 18.507 19.000 -0.083 0.000 0.815 99 A HN 0.605 nan 8.150 nan 0.000 0.443 100 Q N -0.647 119.042 119.800 -0.185 0.000 2.224 100 Q HA -0.058 4.287 4.340 0.007 0.000 0.203 100 Q C 1.980 177.675 176.000 -0.509 0.000 0.970 100 Q CA 1.369 57.010 55.803 -0.270 0.000 0.865 100 Q CB -0.158 28.433 28.738 -0.244 0.000 0.922 100 Q HN 0.503 nan 8.270 nan 0.000 0.445 101 V N 0.412 120.045 119.914 -0.469 0.000 2.488 101 V HA -0.195 3.929 4.120 0.007 0.000 0.246 101 V C 1.990 178.003 176.094 -0.136 0.000 1.046 101 V CA 1.254 63.304 62.300 -0.416 0.000 1.053 101 V CB -0.284 31.416 31.823 -0.205 0.000 0.679 101 V HN 0.346 nan 8.190 nan 0.000 0.458 102 I N 0.403 120.929 120.570 -0.073 0.000 2.133 102 I HA -0.215 3.959 4.170 0.007 0.000 0.238 102 I C 2.457 178.588 176.117 0.023 0.000 1.074 102 I CA 2.052 63.354 61.300 0.002 0.000 1.342 102 I CB -0.522 37.479 38.000 0.002 0.000 1.053 102 I HN 0.351 nan 8.210 nan 0.000 0.404 103 D N 0.581 120.978 120.400 -0.004 0.000 2.133 103 D HA -0.242 4.402 4.640 0.007 0.000 0.195 103 D C 2.269 178.625 176.300 0.093 0.000 0.997 103 D CA 1.932 55.950 54.000 0.029 0.000 0.840 103 D CB -0.025 40.782 40.800 0.012 0.000 0.947 103 D HN 0.188 nan 8.370 nan 0.000 0.452 104 S N -0.942 114.819 115.700 0.102 0.000 2.355 104 S HA -0.074 4.400 4.470 0.007 0.000 0.222 104 S C 2.134 177.003 174.600 0.448 0.000 1.031 104 S CA 1.578 59.961 58.200 0.305 0.000 0.993 104 S CB -0.575 62.781 63.200 0.260 0.000 0.859 104 S HN 0.351 nan 8.310 nan 0.000 0.453 105 A N 2.138 125.162 122.820 0.340 0.000 1.978 105 A HA -0.063 4.262 4.320 0.007 0.000 0.220 105 A C 2.165 179.863 177.584 0.190 0.000 1.170 105 A CA 1.251 53.511 52.037 0.372 0.000 0.636 105 A CB -0.528 18.655 19.000 0.305 0.000 0.810 105 A HN 0.508 nan 8.150 nan 0.000 0.448 106 R N -0.392 120.189 120.500 0.135 0.000 2.236 106 R HA 0.065 4.410 4.340 0.007 0.000 0.208 106 R C 1.891 178.205 176.300 0.023 0.000 1.036 106 R CA 0.848 56.982 56.100 0.057 0.000 1.001 106 R CB -0.496 29.829 30.300 0.042 0.000 0.896 106 R HN 0.601 nan 8.270 nan 0.000 0.464 107 R N -0.537 120.005 120.500 0.070 0.000 2.112 107 R HA 0.034 4.378 4.340 0.007 0.000 0.216 107 R C 1.322 177.531 176.300 -0.152 0.000 1.080 107 R CA 0.681 56.768 56.100 -0.021 0.000 0.996 107 R CB -0.123 30.179 30.300 0.003 0.000 0.902 107 R HN 0.324 nan 8.270 nan 0.000 0.449 108 H N 0.884 119.845 119.070 -0.181 0.000 2.556 108 H HA 0.083 4.644 4.556 0.008 0.000 0.268 108 H C 0.065 175.004 175.328 -0.648 0.000 0.996 108 H CA 0.390 56.182 56.048 -0.426 0.000 1.157 108 H CB -0.021 29.333 29.762 -0.680 0.000 1.355 108 H HN 0.128 nan 8.280 nan 0.000 0.597 109 Q N 0.319 119.942 119.800 -0.294 0.000 2.475 109 Q HA -0.199 4.145 4.340 0.007 0.000 0.280 109 Q C -0.830 174.950 176.000 -0.366 0.000 1.234 109 Q CA 0.286 55.922 55.803 -0.279 0.000 0.873 109 Q CB -1.423 27.164 28.738 -0.251 0.000 1.256 109 Q HN 0.641 nan 8.270 nan 0.000 0.475 110 H N -0.393 118.623 119.070 -0.089 0.000 2.533 110 H HA 0.269 4.831 4.556 0.010 0.000 0.343 110 H C -1.766 173.586 175.328 0.040 0.000 1.160 110 H CA -2.203 53.816 56.048 -0.048 0.000 1.218 110 H CB 1.289 30.968 29.762 -0.139 0.000 1.566 110 H HN -0.027 nan 8.280 nan 0.000 0.522 111 P HA 0.061 nan 4.420 nan 0.000 0.254 111 P C 0.049 177.449 177.300 0.168 0.000 1.620 111 P CA -0.456 62.733 63.100 0.147 0.000 1.050 111 P CB -0.081 31.685 31.700 0.110 0.000 1.539 112 L N 1.250 122.608 121.223 0.224 0.000 2.615 112 L HA -0.010 4.335 4.340 0.007 0.000 0.271 112 L C 0.370 177.323 176.870 0.138 0.000 1.183 112 L CA 1.010 55.970 54.840 0.199 0.000 0.933 112 L CB -0.263 41.961 42.059 0.275 0.000 1.199 112 L HN 0.064 nan 8.230 nan 0.000 0.487 113 Q N 4.933 124.796 119.800 0.105 0.000 2.256 113 Q HA 0.333 4.677 4.340 0.007 0.000 0.254 113 Q C -0.828 175.214 176.000 0.071 0.000 0.916 113 Q CA -0.233 55.617 55.803 0.079 0.000 0.932 113 Q CB 1.874 30.652 28.738 0.067 0.000 1.207 113 Q HN 0.779 nan 8.270 nan 0.000 0.426 114 C N 2.216 121.555 119.300 0.065 0.000 2.608 114 C HA 0.775 5.239 4.460 0.007 0.000 0.325 114 C C -0.267 174.763 174.990 0.067 0.000 1.147 114 C CA -0.002 59.057 59.018 0.069 0.000 1.359 114 C CB 1.627 29.413 27.740 0.077 0.000 1.912 114 C HN 0.974 nan 8.230 nan 0.000 0.466 115 T N 4.960 119.561 114.554 0.078 0.000 2.671 115 T HA 0.734 5.089 4.350 0.007 0.000 0.300 115 T C -0.820 173.949 174.700 0.114 0.000 1.238 115 T CA -0.383 61.768 62.100 0.085 0.000 1.020 115 T CB 1.623 70.536 68.868 0.075 0.000 1.503 115 T HN 1.048 nan 8.240 nan 0.000 0.497 116 M N 0.604 120.286 119.600 0.138 0.000 2.775 116 M HA 0.925 5.410 4.480 0.007 0.000 0.296 116 M C -1.144 175.282 176.300 0.210 0.000 1.248 116 M CA -0.755 54.662 55.300 0.196 0.000 0.800 116 M CB 2.211 34.958 32.600 0.245 0.000 1.765 116 M HN 0.671 nan 8.290 nan 0.000 0.472 117 E N 0.308 120.666 120.200 0.263 0.000 2.478 117 E HA 0.252 4.606 4.350 0.007 0.000 0.293 117 E C -1.765 174.862 176.600 0.044 0.000 1.011 117 E CA -0.650 55.858 56.400 0.179 0.000 0.834 117 E CB 1.957 31.707 29.700 0.083 0.000 1.226 117 E HN 0.705 nan 8.360 nan 0.000 0.419 118 K N 2.627 122.912 120.400 -0.191 0.000 2.466 118 K HA -0.044 4.280 4.320 0.007 0.000 0.278 118 K C -0.115 176.305 176.600 -0.301 0.000 1.048 118 K CA 0.501 56.425 56.287 -0.606 0.000 1.088 118 K CB 0.210 32.402 32.500 -0.514 0.000 0.884 118 K HN 0.427 nan 8.250 nan 0.000 0.478 119 D N 0.000 120.231 120.400 -0.281 0.000 6.856 119 D HA 0.000 4.644 4.640 0.007 0.000 0.175 119 D CA 0.000 53.915 54.000 -0.142 0.000 0.868 119 D CB 0.000 40.746 40.800 -0.091 0.000 0.688 119 D HN 0.000 nan 8.370 nan 0.000 0.683