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 3fea_1_A DATA FIRST_RESID 26 DATA SEQUENCE QVRPKLPLLK ILHAAGAQGE MFTVKEVMHY LGQYIMVKQL YDQQEQHMVY DATA SEQUENCE CGGDLLGELL GRQSFSVKDP SPLYDMLRKN LVT 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 176.030 176.000 0.050 0.000 1.003 26 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 26 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 27 V N -2.064 117.897 119.914 0.078 0.000 3.007 27 V HA 0.776 4.907 4.120 0.017 0.000 0.311 27 V C -1.251 174.905 176.094 0.103 0.000 1.120 27 V CA -0.981 61.367 62.300 0.080 0.000 0.980 27 V CB 2.330 34.206 31.823 0.089 0.000 1.033 27 V HN 0.711 nan 8.190 nan 0.000 0.429 28 R N 2.482 123.026 120.500 0.075 0.000 2.388 28 R HA 0.549 4.899 4.340 0.017 0.000 0.314 28 R C -2.887 173.456 176.300 0.072 0.000 0.959 28 R CA -1.689 54.461 56.100 0.082 0.000 0.851 28 R CB 2.192 32.511 30.300 0.032 0.000 1.168 28 R HN 0.543 nan 8.270 nan 0.000 0.472 29 P HA 0.039 nan 4.420 nan 0.000 0.271 29 P C -0.511 176.785 177.300 -0.007 0.000 1.218 29 P CA -0.237 62.877 63.100 0.023 0.000 0.780 29 P CB 0.709 32.401 31.700 -0.014 0.000 0.901 30 K N 1.413 121.795 120.400 -0.030 0.000 2.286 30 K HA 0.013 4.343 4.320 0.017 0.000 0.256 30 K C 1.185 177.753 176.600 -0.054 0.000 0.999 30 K CA -0.498 55.767 56.287 -0.036 0.000 0.908 30 K CB 0.008 32.484 32.500 -0.040 0.000 0.981 30 K HN 0.280 nan 8.250 nan 0.000 0.500 31 L N 3.164 124.360 121.223 -0.045 0.000 2.017 31 L HA -0.098 4.252 4.340 0.017 0.000 0.208 31 L C -1.103 175.721 176.870 -0.077 0.000 1.073 31 L CA 1.825 56.633 54.840 -0.053 0.000 0.745 31 L CB -0.961 41.082 42.059 -0.027 0.000 0.894 31 L HN 0.571 nan 8.230 nan 0.000 0.432 32 P HA -0.165 nan 4.420 nan 0.000 0.216 32 P C 1.897 179.120 177.300 -0.128 0.000 1.153 32 P CA 1.090 64.141 63.100 -0.080 0.000 0.848 32 P CB -0.081 31.582 31.700 -0.062 0.000 0.787 33 L N -0.887 120.255 121.223 -0.135 0.000 2.056 33 L HA -0.101 4.249 4.340 0.017 0.000 0.207 33 L C 2.106 178.835 176.870 -0.235 0.000 1.078 33 L CA 1.657 56.389 54.840 -0.180 0.000 0.749 33 L CB -1.543 40.428 42.059 -0.145 0.000 0.901 33 L HN -0.141 nan 8.230 nan 0.000 0.433 34 L N -0.352 120.737 121.223 -0.224 0.000 2.083 34 L HA -0.211 4.140 4.340 0.017 0.000 0.209 34 L C 2.437 179.008 176.870 -0.497 0.000 1.083 34 L CA 1.789 56.415 54.840 -0.357 0.000 0.752 34 L CB -0.663 41.229 42.059 -0.279 0.000 0.899 34 L HN 0.263 nan 8.230 nan 0.000 0.433 35 K N -0.661 119.569 120.400 -0.284 0.000 2.097 35 K HA -0.112 4.218 4.320 0.017 0.000 0.205 35 K C 2.095 178.609 176.600 -0.144 0.000 1.050 35 K CA 1.586 57.779 56.287 -0.157 0.000 0.938 35 K CB -0.231 32.235 32.500 -0.057 0.000 0.718 35 K HN 0.369 nan 8.250 nan 0.000 0.442 36 I N 1.331 121.749 120.570 -0.254 0.000 2.179 36 I HA -0.303 3.877 4.170 0.017 0.000 0.242 36 I C 2.188 178.126 176.117 -0.299 0.000 1.088 36 I CA 1.270 62.312 61.300 -0.432 0.000 1.357 36 I CB -0.287 37.304 38.000 -0.682 0.000 1.051 36 I HN 0.115 nan 8.210 nan 0.000 0.409 37 L N -0.393 120.644 121.223 -0.310 0.000 2.046 37 L HA -0.246 4.104 4.340 0.017 0.000 0.208 37 L C 2.554 179.315 176.870 -0.183 0.000 1.077 37 L CA 1.686 56.345 54.840 -0.302 0.000 0.747 37 L CB -1.173 40.574 42.059 -0.520 0.000 0.896 37 L HN 0.341 nan 8.230 nan 0.000 0.432 38 H N -0.278 118.694 119.070 -0.164 0.000 2.387 38 H HA -0.125 4.442 4.556 0.017 0.000 0.299 38 H C 2.364 177.676 175.328 -0.027 0.000 1.090 38 H CA 0.683 56.675 56.048 -0.093 0.000 1.332 38 H CB 0.069 29.808 29.762 -0.038 0.000 1.386 38 H HN 0.403 nan 8.280 nan 0.000 0.516 39 A N 1.009 123.922 122.820 0.154 0.000 2.024 39 A HA -0.084 4.246 4.320 0.017 0.000 0.220 39 A C 2.287 179.982 177.584 0.184 0.000 1.164 39 A CA 1.431 53.575 52.037 0.178 0.000 0.643 39 A CB -0.473 18.688 19.000 0.268 0.000 0.806 39 A HN 0.459 nan 8.150 nan 0.000 0.451 40 A N -2.312 120.623 122.820 0.192 0.000 2.345 40 A HA 0.465 4.795 4.320 0.017 0.000 0.225 40 A C 1.537 179.240 177.584 0.198 0.000 1.243 40 A CA 1.037 53.203 52.037 0.216 0.000 0.875 40 A CB -0.603 18.572 19.000 0.291 0.000 0.929 40 A HN 1.776 nan 8.150 nan 0.000 0.502 41 G N -1.935 106.921 108.800 0.093 0.000 2.184 41 G HA2 0.147 4.117 3.960 0.017 0.000 0.206 41 G HA3 0.147 4.117 3.960 0.017 0.000 0.206 41 G C 0.484 175.342 174.900 -0.070 0.000 0.995 41 G CA 0.018 45.171 45.100 0.089 0.000 0.651 41 G HN 1.496 nan 8.290 nan 0.000 0.511 42 A N -0.012 122.536 122.820 -0.454 0.000 2.445 42 A HA 0.657 4.987 4.320 0.017 0.000 0.242 42 A C 0.424 177.991 177.584 -0.029 0.000 1.075 42 A CA 0.610 52.265 52.037 -0.637 0.000 0.777 42 A CB 0.314 18.705 19.000 -1.016 0.000 1.013 42 A HN 0.521 nan 8.150 nan 0.000 0.493 43 Q N 0.053 119.921 119.800 0.113 0.000 2.345 43 Q HA 0.573 4.923 4.340 0.017 0.000 0.268 43 Q C 0.441 176.532 176.000 0.153 0.000 1.054 43 Q CA -0.018 55.831 55.803 0.077 0.000 0.835 43 Q CB 2.070 30.827 28.738 0.031 0.000 1.339 43 Q HN 1.740 nan 8.270 nan 0.000 0.447 44 G N 1.337 110.184 108.800 0.078 0.000 2.642 44 G HA2 -0.296 3.674 3.960 0.017 0.000 0.231 44 G HA3 -0.296 3.674 3.960 0.017 0.000 0.231 44 G C -0.087 174.885 174.900 0.120 0.000 1.338 44 G CA 0.158 45.272 45.100 0.023 0.000 0.883 44 G HN 0.728 nan 8.290 nan 0.000 0.570 45 E N -0.979 119.143 120.200 -0.130 0.000 2.541 45 E HA 0.301 4.661 4.350 0.017 0.000 0.219 45 E C 0.925 177.393 176.600 -0.221 0.000 0.922 45 E CA 0.034 56.410 56.400 -0.040 0.000 1.095 45 E CB 0.802 30.503 29.700 0.002 0.000 1.112 45 E HN 0.457 nan 8.360 nan 0.000 0.516 46 M N 0.921 120.155 119.600 -0.609 0.000 2.393 46 M HA 0.488 4.978 4.480 0.017 0.000 0.316 46 M C -1.746 174.050 176.300 -0.841 0.000 1.087 46 M CA -0.537 54.487 55.300 -0.459 0.000 0.937 46 M CB 1.236 33.698 32.600 -0.229 0.000 1.668 46 M HN -0.178 nan 8.290 nan 0.000 0.438 47 F N 0.125 120.101 119.950 0.043 0.000 2.643 47 F HA 0.537 5.075 4.527 0.019 0.000 0.314 47 F C 0.299 176.133 175.800 0.057 0.000 1.096 47 F CA -0.707 57.333 58.000 0.068 0.000 0.953 47 F CB 1.947 41.002 39.000 0.092 0.000 1.345 47 F HN 0.574 nan 8.300 nan 0.000 0.468 48 T N -1.691 113.020 114.554 0.262 0.000 2.828 48 T HA 0.308 4.668 4.350 0.017 0.000 0.290 48 T C 0.981 175.783 174.700 0.170 0.000 1.019 48 T CA -0.672 61.528 62.100 0.166 0.000 1.031 48 T CB 1.149 70.087 68.868 0.116 0.000 1.001 48 T HN 0.362 nan 8.240 nan 0.000 0.531 49 V N 2.378 122.361 119.914 0.114 0.000 2.332 49 V HA -0.214 3.916 4.120 0.017 0.000 0.248 49 V C 2.751 178.897 176.094 0.086 0.000 1.055 49 V CA 2.386 64.743 62.300 0.094 0.000 1.038 49 V CB -1.086 30.783 31.823 0.077 0.000 0.651 49 V HN 1.062 nan 8.190 nan 0.000 0.450 50 K N 0.327 120.774 120.400 0.079 0.000 2.148 50 K HA -0.178 4.152 4.320 0.017 0.000 0.204 50 K C 1.841 178.490 176.600 0.082 0.000 1.050 50 K CA 1.808 58.133 56.287 0.064 0.000 0.942 50 K CB -0.331 32.193 32.500 0.039 0.000 0.724 50 K HN 0.470 nan 8.250 nan 0.000 0.446 51 E N 1.174 121.448 120.200 0.122 0.000 2.077 51 E HA -0.134 4.226 4.350 0.017 0.000 0.193 51 E C 2.074 178.780 176.600 0.178 0.000 0.989 51 E CA 1.348 57.853 56.400 0.176 0.000 0.800 51 E CB -0.075 29.836 29.700 0.353 0.000 0.746 51 E HN 0.112 nan 8.360 nan 0.000 0.452 52 V N 1.287 121.264 119.914 0.106 0.000 2.287 52 V HA -0.312 3.818 4.120 0.017 0.000 0.248 52 V C 2.314 178.427 176.094 0.031 0.000 1.053 52 V CA 1.522 63.823 62.300 0.003 0.000 1.027 52 V CB -0.387 31.426 31.823 -0.018 0.000 0.646 52 V HN 0.361 nan 8.190 nan 0.000 0.447 53 M N -0.489 119.140 119.600 0.048 0.000 2.159 53 M HA -0.179 4.311 4.480 0.017 0.000 0.263 53 M C 2.221 178.543 176.300 0.036 0.000 1.063 53 M CA 2.158 57.483 55.300 0.041 0.000 1.110 53 M CB -1.512 31.116 32.600 0.048 0.000 1.374 53 M HN 0.598 nan 8.290 nan 0.000 0.411 54 H N -0.120 118.909 119.070 -0.069 0.000 2.321 54 H HA -0.190 4.377 4.556 0.019 0.000 0.300 54 H C 1.675 176.906 175.328 -0.162 0.000 1.087 54 H CA 2.200 58.152 56.048 -0.159 0.000 1.319 54 H CB -0.288 29.299 29.762 -0.290 0.000 1.379 54 H HN 0.286 nan 8.280 nan 0.000 0.501 55 Y N 0.018 120.248 120.300 -0.118 0.000 2.373 55 Y HA -0.061 4.498 4.550 0.016 0.000 0.293 55 Y C 2.504 178.340 175.900 -0.107 0.000 1.129 55 Y CA 0.864 58.864 58.100 -0.166 0.000 1.226 55 Y CB -0.278 38.108 38.460 -0.124 0.000 1.000 55 Y HN 0.197 nan 8.280 nan 0.000 0.549 56 L N -1.064 120.187 121.223 0.047 0.000 2.046 56 L HA -0.195 4.155 4.340 0.017 0.000 0.208 56 L C 2.664 179.597 176.870 0.106 0.000 1.077 56 L CA 1.454 56.330 54.840 0.060 0.000 0.747 56 L CB -1.064 41.010 42.059 0.024 0.000 0.896 56 L HN 0.311 nan 8.230 nan 0.000 0.432 57 G N -1.168 107.642 108.800 0.016 0.000 2.418 57 G HA2 -0.232 3.739 3.960 0.017 0.000 0.217 57 G HA3 -0.232 3.739 3.960 0.017 0.000 0.217 57 G C 1.490 176.385 174.900 -0.008 0.000 1.158 57 G CA 0.205 45.306 45.100 0.001 0.000 0.771 57 G HN 0.278 nan 8.290 nan 0.000 0.545 58 Q N -0.409 119.333 119.800 -0.096 0.000 2.096 58 Q HA -0.163 4.188 4.340 0.017 0.000 0.204 58 Q C 2.203 178.264 176.000 0.102 0.000 0.982 58 Q CA 1.359 57.142 55.803 -0.035 0.000 0.850 58 Q CB -0.582 28.118 28.738 -0.064 0.000 0.901 58 Q HN 0.681 nan 8.270 nan 0.000 0.422 59 Y N 1.104 121.418 120.300 0.024 0.000 2.145 59 Y HA -0.187 4.368 4.550 0.008 0.000 0.286 59 Y C 2.146 178.081 175.900 0.059 0.000 1.145 59 Y CA 1.273 59.400 58.100 0.044 0.000 1.148 59 Y CB -0.309 38.175 38.460 0.040 0.000 0.981 59 Y HN -0.010 nan 8.280 nan 0.000 0.507 60 I N -0.273 120.413 120.570 0.194 0.000 2.264 60 I HA -0.389 3.791 4.170 0.017 0.000 0.248 60 I C 2.397 178.577 176.117 0.106 0.000 1.111 60 I CA 1.712 63.092 61.300 0.133 0.000 1.382 60 I CB -0.339 37.785 38.000 0.207 0.000 1.060 60 I HN 0.337 nan 8.210 nan 0.000 0.418 61 M N -0.521 119.154 119.600 0.124 0.000 2.132 61 M HA -0.157 4.333 4.480 0.017 0.000 0.263 61 M C 2.432 178.754 176.300 0.036 0.000 1.065 61 M CA 1.390 56.784 55.300 0.157 0.000 1.122 61 M CB -0.381 32.297 32.600 0.130 0.000 1.365 61 M HN 0.074 nan 8.290 nan 0.000 0.411 62 V N 0.823 120.724 119.914 -0.021 0.000 2.287 62 V HA -0.263 3.867 4.120 0.017 0.000 0.248 62 V C 2.179 178.193 176.094 -0.133 0.000 1.053 62 V CA 1.668 63.928 62.300 -0.066 0.000 1.027 62 V CB -0.641 31.143 31.823 -0.064 0.000 0.646 62 V HN 0.403 nan 8.190 nan 0.000 0.447 63 K N -0.609 119.647 120.400 -0.240 0.000 2.444 63 K HA 0.083 4.413 4.320 0.017 0.000 0.193 63 K C 0.415 176.909 176.600 -0.176 0.000 1.024 63 K CA -0.013 56.119 56.287 -0.258 0.000 1.077 63 K CB 0.039 32.271 32.500 -0.447 0.000 0.833 63 K HN 0.491 nan 8.250 nan 0.000 0.517 64 Q N 0.306 120.013 119.800 -0.154 0.000 2.452 64 Q HA -0.181 4.170 4.340 0.017 0.000 0.318 64 Q C 0.611 176.473 176.000 -0.230 0.000 1.386 64 Q CA 0.475 56.139 55.803 -0.230 0.000 0.872 64 Q CB -2.160 26.447 28.738 -0.218 0.000 1.151 64 Q HN 0.374 nan 8.270 nan 0.000 0.417 65 L N -0.894 120.254 121.223 -0.124 0.000 2.446 65 L HA 0.013 4.363 4.340 0.017 0.000 0.219 65 L C 1.157 178.026 176.870 -0.001 0.000 1.116 65 L CA 0.283 55.100 54.840 -0.038 0.000 0.844 65 L CB -0.202 41.875 42.059 0.031 0.000 0.970 65 L HN 0.370 nan 8.230 nan 0.000 0.457 66 Y N -1.317 118.964 120.300 -0.031 0.000 2.301 66 Y HA 0.364 4.925 4.550 0.018 0.000 0.328 66 Y C 0.130 176.036 175.900 0.009 0.000 1.242 66 Y CA -1.738 56.334 58.100 -0.047 0.000 1.323 66 Y CB 0.105 38.523 38.460 -0.070 0.000 1.266 66 Y HN -0.149 nan 8.280 nan 0.000 0.527 67 D N 2.542 123.043 120.400 0.168 0.000 2.339 67 D HA 0.013 4.663 4.640 0.017 0.000 0.256 67 D C 0.656 177.023 176.300 0.112 0.000 1.214 67 D CA -0.013 54.038 54.000 0.085 0.000 0.877 67 D CB 1.097 41.994 40.800 0.163 0.000 1.111 67 D HN 0.695 nan 8.370 nan 0.000 0.478 68 Q N 2.375 122.159 119.800 -0.027 0.000 2.234 68 Q HA -0.159 4.191 4.340 0.017 0.000 0.206 68 Q C 0.789 176.839 176.000 0.084 0.000 0.980 68 Q CA 1.172 57.008 55.803 0.054 0.000 0.869 68 Q CB 0.230 28.942 28.738 -0.043 0.000 0.912 68 Q HN 0.615 nan 8.270 nan 0.000 0.436 69 Q N -0.337 119.488 119.800 0.041 0.000 2.282 69 Q HA 0.146 4.497 4.340 0.017 0.000 0.206 69 Q C -0.133 175.889 176.000 0.037 0.000 0.878 69 Q CA 0.168 55.991 55.803 0.032 0.000 0.944 69 Q CB 0.999 29.740 28.738 0.005 0.000 1.100 69 Q HN 0.355 nan 8.270 nan 0.000 0.509 70 E N 0.536 120.760 120.200 0.040 0.000 2.934 70 E HA 0.113 4.473 4.350 0.017 0.000 0.343 70 E C -0.140 176.418 176.600 -0.070 0.000 1.148 70 E CA 0.131 56.522 56.400 -0.016 0.000 0.803 70 E CB 0.398 30.061 29.700 -0.061 0.000 1.541 70 E HN -0.003 nan 8.360 nan 0.000 0.380 71 Q N 0.197 120.012 119.800 0.025 0.000 2.472 71 Q HA -0.094 4.256 4.340 0.017 0.000 0.208 71 Q C 1.065 177.041 176.000 -0.040 0.000 0.958 71 Q CA 0.944 56.774 55.803 0.044 0.000 0.932 71 Q CB -0.057 28.681 28.738 -0.000 0.000 1.007 71 Q HN 0.654 nan 8.270 nan 0.000 0.508 72 H N -2.176 116.874 119.070 -0.033 0.000 2.548 72 H HA 0.149 4.716 4.556 0.018 0.000 0.268 72 H C 0.376 175.629 175.328 -0.124 0.000 0.975 72 H CA -0.004 56.003 56.048 -0.069 0.000 1.195 72 H CB 0.182 29.917 29.762 -0.045 0.000 1.397 72 H HN -0.039 nan 8.280 nan 0.000 0.572 73 M N 2.085 121.379 119.600 -0.510 0.000 2.188 73 M HA 0.295 4.785 4.480 0.017 0.000 0.357 73 M C -0.909 175.120 176.300 -0.451 0.000 1.204 73 M CA -0.759 54.238 55.300 -0.505 0.000 1.095 73 M CB 1.943 34.275 32.600 -0.446 0.000 1.604 73 M HN 0.032 nan 8.290 nan 0.000 0.464 74 V N 4.905 124.365 119.914 -0.756 0.000 2.448 74 V HA 0.374 4.504 4.120 0.017 0.000 0.295 74 V C -1.199 174.464 176.094 -0.718 0.000 1.025 74 V CA -0.655 61.253 62.300 -0.653 0.000 0.859 74 V CB 1.552 32.799 31.823 -0.960 0.000 0.988 74 V HN 0.645 nan 8.190 nan 0.000 0.431 75 Y N 3.393 123.604 120.300 -0.149 0.000 2.402 75 Y HA 0.373 4.929 4.550 0.010 0.000 0.332 75 Y C 0.954 176.849 175.900 -0.008 0.000 0.960 75 Y CA -0.781 57.279 58.100 -0.066 0.000 1.228 75 Y CB 1.286 39.706 38.460 -0.067 0.000 1.120 75 Y HN 0.819 nan 8.280 nan 0.000 0.491 76 C N -0.835 118.546 119.300 0.136 0.000 3.243 76 C HA 0.552 5.022 4.460 0.017 0.000 0.286 76 C C 1.247 176.319 174.990 0.137 0.000 1.373 76 C CA -0.686 58.427 59.018 0.158 0.000 1.749 76 C CB -0.903 26.979 27.740 0.236 0.000 2.313 76 C HN 0.948 nan 8.230 nan 0.000 0.644 77 G N 0.468 109.345 108.800 0.128 0.000 2.340 77 G HA2 0.425 4.395 3.960 0.017 0.000 0.245 77 G HA3 0.425 4.395 3.960 0.017 0.000 0.245 77 G C 1.195 176.140 174.900 0.076 0.000 1.294 77 G CA 0.743 45.901 45.100 0.098 0.000 0.896 77 G HN 1.762 nan 8.290 nan 0.000 0.522 78 G N 1.330 110.167 108.800 0.063 0.000 2.162 78 G HA2 -0.256 3.714 3.960 0.017 0.000 0.260 78 G HA3 -0.256 3.714 3.960 0.017 0.000 0.260 78 G C 0.205 175.141 174.900 0.059 0.000 0.976 78 G CA 0.507 45.637 45.100 0.050 0.000 0.655 78 G HN 0.888 nan 8.290 nan 0.000 0.533 79 D N -0.640 119.809 120.400 0.082 0.000 2.269 79 D HA 0.450 5.101 4.640 0.017 0.000 0.244 79 D C 1.485 177.850 176.300 0.109 0.000 0.992 79 D CA -0.717 53.349 54.000 0.111 0.000 0.894 79 D CB 1.603 42.493 40.800 0.151 0.000 1.248 79 D HN -0.003 nan 8.370 nan 0.000 0.468 80 L N 3.930 125.222 121.223 0.114 0.000 2.081 80 L HA -0.178 4.172 4.340 0.017 0.000 0.212 80 L C 2.132 179.028 176.870 0.043 0.000 1.080 80 L CA 1.571 56.450 54.840 0.065 0.000 0.754 80 L CB -0.750 41.337 42.059 0.046 0.000 0.893 80 L HN 0.563 nan 8.230 nan 0.000 0.433 81 L N -0.305 120.973 121.223 0.091 0.000 2.042 81 L HA -0.060 4.291 4.340 0.017 0.000 0.210 81 L C 2.336 179.249 176.870 0.071 0.000 1.076 81 L CA 2.129 57.008 54.840 0.065 0.000 0.749 81 L CB -1.437 40.735 42.059 0.189 0.000 0.893 81 L HN 0.303 nan 8.230 nan 0.000 0.432 82 G N -1.266 107.598 108.800 0.107 0.000 2.422 82 G HA2 -0.323 3.648 3.960 0.017 0.000 0.218 82 G HA3 -0.323 3.648 3.960 0.017 0.000 0.218 82 G C 1.488 176.416 174.900 0.047 0.000 1.146 82 G CA 0.758 45.914 45.100 0.093 0.000 0.769 82 G HN 0.557 nan 8.290 nan 0.000 0.547 83 E N -0.007 120.214 120.200 0.035 0.000 2.085 83 E HA -0.084 4.276 4.350 0.017 0.000 0.194 83 E C 2.473 179.067 176.600 -0.009 0.000 0.994 83 E CA 0.714 57.122 56.400 0.013 0.000 0.801 83 E CB -0.215 29.492 29.700 0.011 0.000 0.743 83 E HN 0.452 nan 8.360 nan 0.000 0.453 84 L N 0.326 121.536 121.223 -0.023 0.000 2.093 84 L HA -0.141 4.210 4.340 0.017 0.000 0.208 84 L C 2.455 179.288 176.870 -0.061 0.000 1.085 84 L CA 0.699 55.509 54.840 -0.050 0.000 0.755 84 L CB -0.242 41.773 42.059 -0.073 0.000 0.904 84 L HN 0.268 nan 8.230 nan 0.000 0.435 85 L N -0.329 120.860 121.223 -0.058 0.000 2.313 85 L HA 0.050 4.400 4.340 0.017 0.000 0.214 85 L C 1.400 178.241 176.870 -0.049 0.000 1.119 85 L CA 0.572 55.361 54.840 -0.085 0.000 0.809 85 L CB -0.654 41.335 42.059 -0.118 0.000 0.933 85 L HN 0.481 nan 8.230 nan 0.000 0.449 86 G N 1.120 109.908 108.800 -0.019 0.000 2.273 86 G HA2 -0.253 3.717 3.960 0.017 0.000 0.280 86 G HA3 -0.253 3.717 3.960 0.017 0.000 0.280 86 G C -0.024 174.885 174.900 0.015 0.000 1.047 86 G CA 0.046 45.145 45.100 -0.003 0.000 0.869 86 G HN 0.233 nan 8.290 nan 0.000 0.502 87 R N -1.193 119.328 120.500 0.036 0.000 2.725 87 R HA 0.429 4.779 4.340 0.017 0.000 0.277 87 R C 0.569 176.927 176.300 0.097 0.000 0.987 87 R CA -0.903 55.239 56.100 0.070 0.000 0.901 87 R CB 1.189 31.547 30.300 0.097 0.000 1.207 87 R HN 0.168 nan 8.270 nan 0.000 0.463 88 Q N 0.178 120.036 119.800 0.097 0.000 2.302 88 Q HA 0.096 4.446 4.340 0.017 0.000 0.202 88 Q C 0.270 176.340 176.000 0.116 0.000 0.936 88 Q CA 0.749 56.618 55.803 0.110 0.000 0.886 88 Q CB 0.560 29.361 28.738 0.104 0.000 0.986 88 Q HN 0.708 nan 8.270 nan 0.000 0.487 89 S N -0.631 115.116 115.700 0.078 0.000 2.565 89 S HA 0.729 5.210 4.470 0.017 0.000 0.269 89 S C -0.890 173.735 174.600 0.042 0.000 1.153 89 S CA -1.006 57.133 58.200 -0.102 0.000 0.835 89 S CB 1.544 64.549 63.200 -0.325 0.000 1.122 89 S HN 0.201 nan 8.310 nan 0.000 0.462 90 F N -1.350 118.480 119.950 -0.201 0.000 2.693 90 F HA 0.837 5.371 4.527 0.010 0.000 0.309 90 F C -0.645 175.090 175.800 -0.109 0.000 1.129 90 F CA -0.899 57.036 58.000 -0.107 0.000 0.948 90 F CB 1.316 40.287 39.000 -0.048 0.000 1.315 90 F HN 0.684 nan 8.300 nan 0.000 0.447 91 S N 0.978 116.733 115.700 0.092 0.000 2.499 91 S HA 0.421 4.902 4.470 0.017 0.000 0.279 91 S C 0.629 175.370 174.600 0.234 0.000 1.219 91 S CA -0.540 57.721 58.200 0.100 0.000 1.062 91 S CB 1.397 64.718 63.200 0.202 0.000 0.978 91 S HN 0.664 nan 8.310 nan 0.000 0.489 92 V N 6.343 126.345 119.914 0.147 0.000 2.720 92 V HA -0.129 4.001 4.120 0.017 0.000 0.256 92 V C 2.135 178.315 176.094 0.143 0.000 1.082 92 V CA 1.672 64.091 62.300 0.198 0.000 1.101 92 V CB -0.636 31.251 31.823 0.107 0.000 0.693 92 V HN 0.816 nan 8.190 nan 0.000 0.479 93 K N -0.086 120.376 120.400 0.103 0.000 2.365 93 K HA -0.065 4.265 4.320 0.017 0.000 0.199 93 K C 0.581 177.207 176.600 0.044 0.000 1.045 93 K CA 0.628 56.933 56.287 0.030 0.000 0.962 93 K CB 0.018 32.485 32.500 -0.056 0.000 0.759 93 K HN 0.363 nan 8.250 nan 0.000 0.469 94 D N 0.528 120.982 120.400 0.089 0.000 2.453 94 D HA 0.095 4.745 4.640 0.017 0.000 0.238 94 D C -1.919 174.427 176.300 0.076 0.000 1.088 94 D CA -2.475 51.568 54.000 0.071 0.000 0.854 94 D CB 1.567 42.413 40.800 0.076 0.000 1.076 94 D HN -0.135 nan 8.370 nan 0.000 0.533 95 P HA -0.044 nan 4.420 nan 0.000 0.241 95 P C 1.290 178.608 177.300 0.030 0.000 1.191 95 P CA 0.183 63.301 63.100 0.030 0.000 0.771 95 P CB 0.551 32.256 31.700 0.007 0.000 0.929 96 S N 1.527 117.246 115.700 0.032 0.000 2.359 96 S HA -0.048 4.432 4.470 0.017 0.000 0.224 96 S C -0.385 174.237 174.600 0.037 0.000 1.035 96 S CA 1.563 59.798 58.200 0.058 0.000 1.018 96 S CB -1.558 61.668 63.200 0.044 0.000 0.876 96 S HN 0.148 nan 8.310 nan 0.000 0.448 97 P HA -0.015 nan 4.420 nan 0.000 0.219 97 P C 1.457 178.659 177.300 -0.164 0.000 1.150 97 P CA 0.898 63.936 63.100 -0.104 0.000 0.814 97 P CB -0.244 31.364 31.700 -0.153 0.000 0.787 98 L N -1.957 119.151 121.223 -0.191 0.000 2.027 98 L HA -0.165 4.185 4.340 0.017 0.000 0.206 98 L C 2.870 179.712 176.870 -0.046 0.000 1.074 98 L CA 1.522 56.257 54.840 -0.175 0.000 0.745 98 L CB -1.489 40.473 42.059 -0.162 0.000 0.898 98 L HN -0.091 nan 8.230 nan 0.000 0.433 99 Y N 1.516 121.759 120.300 -0.095 0.000 2.165 99 Y HA -0.291 4.270 4.550 0.018 0.000 0.286 99 Y C 2.257 178.121 175.900 -0.060 0.000 1.155 99 Y CA 1.702 59.764 58.100 -0.062 0.000 1.164 99 Y CB -0.356 38.078 38.460 -0.043 0.000 0.978 99 Y HN 0.224 nan 8.280 nan 0.000 0.513 100 D N -0.258 120.063 120.400 -0.131 0.000 2.123 100 D HA -0.238 4.412 4.640 0.017 0.000 0.196 100 D C 2.349 178.520 176.300 -0.215 0.000 0.992 100 D CA 1.591 55.467 54.000 -0.207 0.000 0.833 100 D CB -0.474 40.274 40.800 -0.087 0.000 0.954 100 D HN 0.370 nan 8.370 nan 0.000 0.455 101 M N 0.372 119.872 119.600 -0.167 0.000 2.117 101 M HA -0.107 4.383 4.480 0.017 0.000 0.262 101 M C 2.031 178.236 176.300 -0.158 0.000 1.065 101 M CA 1.124 56.335 55.300 -0.149 0.000 1.114 101 M CB -0.444 32.069 32.600 -0.145 0.000 1.361 101 M HN 0.020 nan 8.290 nan 0.000 0.408 102 L N -0.549 120.573 121.223 -0.169 0.000 2.083 102 L HA -0.225 4.125 4.340 0.017 0.000 0.209 102 L C 2.616 179.373 176.870 -0.188 0.000 1.083 102 L CA 1.119 55.872 54.840 -0.146 0.000 0.752 102 L CB -0.724 41.283 42.059 -0.087 0.000 0.899 102 L HN 0.331 nan 8.230 nan 0.000 0.433 103 R N 0.354 120.659 120.500 -0.326 0.000 2.105 103 R HA -0.176 4.175 4.340 0.017 0.000 0.239 103 R C 2.154 178.349 176.300 -0.175 0.000 1.135 103 R CA 1.372 57.289 56.100 -0.305 0.000 0.967 103 R CB -0.135 29.897 30.300 -0.446 0.000 0.861 103 R HN 0.368 nan 8.270 nan 0.000 0.442 104 K N -0.564 119.742 120.400 -0.157 0.000 2.365 104 K HA 0.011 4.341 4.320 0.017 0.000 0.197 104 K C 0.741 177.290 176.600 -0.085 0.000 1.042 104 K CA 0.796 57.019 56.287 -0.106 0.000 0.987 104 K CB 0.238 32.679 32.500 -0.098 0.000 0.779 104 K HN 0.155 nan 8.250 nan 0.000 0.484 105 N N -0.394 118.253 118.700 -0.089 0.000 2.159 105 N HA 0.168 4.919 4.740 0.017 0.000 0.217 105 N C -0.944 174.533 175.510 -0.056 0.000 1.223 105 N CA -0.069 52.938 53.050 -0.072 0.000 0.896 105 N CB 0.882 39.319 38.487 -0.084 0.000 1.064 105 N HN -0.101 nan 8.380 nan 0.000 0.518 106 L N 1.087 122.280 121.223 -0.050 0.000 2.341 106 L HA 0.601 4.951 4.340 0.017 0.000 0.278 106 L C -0.778 176.082 176.870 -0.016 0.000 1.005 106 L CA -1.005 53.822 54.840 -0.021 0.000 0.818 106 L CB 2.136 44.188 42.059 -0.012 0.000 1.259 106 L HN -0.217 nan 8.230 nan 0.000 0.418 107 V N 1.725 121.639 119.914 0.001 0.000 2.459 107 V HA 0.498 4.628 4.120 0.017 0.000 0.295 107 V C 0.178 176.278 176.094 0.010 0.000 1.029 107 V CA -0.310 61.989 62.300 -0.000 0.000 0.874 107 V CB 1.884 33.706 31.823 -0.002 0.000 0.985 107 V HN 0.839 nan 8.190 nan 0.000 0.438 108 T N 0.000 114.558 114.554 0.007 0.000 3.816 108 T HA 0.000 4.360 4.350 0.017 0.000 0.228 108 T CA 0.000 62.107 62.100 0.012 0.000 1.349 108 T CB 0.000 68.877 68.868 0.015 0.000 0.612 108 T HN 0.000 nan 8.240 nan 0.000 0.658