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 1mt1_1_L DATA FIRST_RESID 54 DATA SEQUENCE IXPPEAEIVP LPKLPXGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIXEYEGK CSKKEAEKTV REXAKIGFEX RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.157 176.117 0.067 0.000 1.063 54 I CA 0.000 61.342 61.300 0.069 0.000 1.566 54 I CB 0.000 38.039 38.000 0.065 0.000 1.214 57 P HA 0.134 nan 4.420 nan 0.000 0.265 57 P C 0.154 177.452 177.300 -0.004 0.000 1.187 57 P CA 0.686 63.785 63.100 -0.001 0.000 0.766 57 P CB 0.331 32.019 31.700 -0.021 0.000 0.820 58 E N -1.778 118.421 120.200 -0.003 0.000 3.916 58 E HA -0.238 4.112 4.350 0.000 0.000 0.331 58 E C 0.375 176.975 176.600 -0.000 0.000 0.729 58 E CA 1.435 57.833 56.400 -0.003 0.000 1.222 58 E CB -2.135 27.560 29.700 -0.008 0.000 1.633 58 E HN 0.631 nan 8.360 nan 0.000 0.437 59 A N 1.049 123.870 122.820 0.002 0.000 2.386 59 A HA 0.376 4.696 4.320 0.000 0.000 0.248 59 A C 0.347 177.937 177.584 0.009 0.000 1.082 59 A CA 0.318 52.353 52.037 -0.003 0.000 0.789 59 A CB 0.552 19.548 19.000 -0.007 0.000 1.025 59 A HN 0.172 nan 8.150 nan 0.000 0.490 60 E N 1.044 121.250 120.200 0.010 0.000 2.256 60 E HA 0.520 4.870 4.350 0.000 0.000 0.267 60 E C -1.187 175.427 176.600 0.024 0.000 0.892 60 E CA -0.651 55.760 56.400 0.017 0.000 0.775 60 E CB 1.156 30.866 29.700 0.017 0.000 1.207 60 E HN 0.596 nan 8.360 nan 0.000 0.420 61 I N 4.750 125.335 120.570 0.024 0.000 2.379 61 I HA 0.148 4.319 4.170 0.000 0.000 0.290 61 I C 0.023 176.158 176.117 0.030 0.000 1.063 61 I CA -0.329 60.988 61.300 0.028 0.000 1.351 61 I CB 0.579 38.593 38.000 0.022 0.000 1.410 61 I HN 0.297 nan 8.210 nan 0.000 0.505 62 V N 5.251 125.188 119.914 0.038 0.000 3.102 62 V HA 0.689 4.810 4.120 0.000 0.000 0.312 62 V C -2.405 173.714 176.094 0.042 0.000 1.135 62 V CA -1.730 60.595 62.300 0.041 0.000 1.022 62 V CB 1.275 33.130 31.823 0.054 0.000 1.056 62 V HN 0.572 nan 8.190 nan 0.000 0.436 63 P HA 0.280 nan 4.420 nan 0.000 0.272 63 P C -0.436 176.888 177.300 0.040 0.000 1.223 63 P CA -0.393 62.728 63.100 0.034 0.000 0.784 63 P CB 0.833 32.550 31.700 0.029 0.000 0.923 64 L N 4.056 125.297 121.223 0.030 0.000 2.628 64 L HA 0.075 4.415 4.340 0.000 0.000 0.274 64 L C -1.966 174.918 176.870 0.024 0.000 1.209 64 L CA -0.574 54.279 54.840 0.021 0.000 0.930 64 L CB -1.049 41.012 42.059 0.003 0.000 1.183 64 L HN 0.337 nan 8.230 nan 0.000 0.492 65 P HA 0.136 nan 4.420 nan 0.000 0.275 65 P C -1.409 175.897 177.300 0.010 0.000 1.266 65 P CA -0.653 62.485 63.100 0.064 0.000 0.793 65 P CB 0.356 32.158 31.700 0.170 0.000 1.074 66 K N 1.422 121.842 120.400 0.034 0.000 2.262 66 K HA 0.209 4.529 4.320 0.000 0.000 0.288 66 K C -0.656 175.938 176.600 -0.010 0.000 1.090 66 K CA -0.145 56.146 56.287 0.007 0.000 0.918 66 K CB -0.779 31.738 32.500 0.029 0.000 1.139 66 K HN 0.353 nan 8.250 nan 0.000 0.462 67 L N 6.006 127.166 121.223 -0.104 0.000 2.326 67 L HA 0.331 4.671 4.340 0.000 0.000 0.278 67 L C -1.487 175.315 176.870 -0.114 0.000 1.092 67 L CA -2.014 52.700 54.840 -0.209 0.000 0.810 67 L CB 0.572 42.395 42.059 -0.394 0.000 1.153 67 L HN 0.623 nan 8.230 nan 0.000 0.439 71 A N 0.673 123.465 122.820 -0.046 0.000 2.483 71 A HA 0.581 4.901 4.320 0.000 0.000 0.238 71 A C 0.410 177.992 177.584 -0.003 0.000 1.070 71 A CA 0.272 52.300 52.037 -0.017 0.000 0.770 71 A CB 0.140 19.036 19.000 -0.174 0.000 1.008 71 A HN 0.526 nan 8.150 nan 0.000 0.497 72 L N 3.189 124.483 121.223 0.118 0.000 2.356 72 L HA 0.246 4.586 4.340 0.000 0.000 0.282 72 L C -0.690 176.314 176.870 0.223 0.000 1.132 72 L CA -0.408 54.514 54.840 0.137 0.000 0.923 72 L CB 0.332 42.482 42.059 0.152 0.000 1.278 72 L HN 0.404 nan 8.230 nan 0.000 0.436 73 V N 4.373 124.352 119.914 0.108 0.000 2.364 73 V HA 0.272 4.392 4.120 0.000 0.000 0.272 73 V C -1.954 174.245 176.094 0.177 0.000 1.036 73 V CA -1.748 60.636 62.300 0.141 0.000 0.880 73 V CB 1.032 32.807 31.823 -0.079 0.000 0.991 73 V HN 0.533 nan 8.190 nan 0.000 0.460 74 P HA 0.279 nan 4.420 nan 0.000 0.265 74 P C -0.392 177.006 177.300 0.162 0.000 1.222 74 P CA 0.375 63.581 63.100 0.177 0.000 0.767 74 P CB 0.313 32.113 31.700 0.166 0.000 0.801 75 T N 1.971 116.631 114.554 0.176 0.000 2.916 75 T HA 0.647 4.997 4.350 0.000 0.000 0.298 75 T C -0.685 174.139 174.700 0.207 0.000 1.031 75 T CA -0.553 61.672 62.100 0.209 0.000 0.993 75 T CB 1.833 70.871 68.868 0.284 0.000 1.045 75 T HN 0.247 nan 8.240 nan 0.000 0.454 76 A N 3.160 126.064 122.820 0.140 0.000 2.276 76 A HA 0.844 5.164 4.320 0.000 0.000 0.316 76 A C -0.946 176.698 177.584 0.101 0.000 1.229 76 A CA -0.589 51.476 52.037 0.047 0.000 0.851 76 A CB 0.028 19.043 19.000 0.024 0.000 1.165 76 A HN 0.910 nan 8.150 nan 0.000 0.513 77 Y N -0.278 120.008 120.300 -0.022 0.000 2.670 77 Y HA 0.810 5.360 4.550 0.000 0.000 0.334 77 Y C -0.128 175.747 175.900 -0.041 0.000 1.185 77 Y CA -0.979 57.047 58.100 -0.122 0.000 1.053 77 Y CB 0.845 39.185 38.460 -0.199 0.000 1.298 77 Y HN 0.903 nan 8.280 nan 0.000 0.459 78 G N 0.605 109.491 108.800 0.143 0.000 2.638 78 G HA2 0.595 4.555 3.960 0.000 0.000 0.302 78 G HA3 0.595 4.555 3.960 0.000 0.000 0.302 78 G C -2.285 172.775 174.900 0.267 0.000 1.365 78 G CA -0.949 44.234 45.100 0.139 0.000 0.987 78 G HN 1.181 nan 8.290 nan 0.000 0.495 79 Y N 0.074 120.455 120.300 0.135 0.000 2.597 79 Y HA 0.833 5.383 4.550 0.000 0.000 0.340 79 Y C -1.478 174.463 175.900 0.069 0.000 1.097 79 Y CA -1.671 56.527 58.100 0.163 0.000 1.037 79 Y CB 2.060 40.717 38.460 0.329 0.000 1.305 79 Y HN 0.667 nan 8.280 nan 0.000 0.463 80 I N 3.341 123.903 120.570 -0.012 0.000 2.692 80 I HA 0.605 4.775 4.170 0.000 0.000 0.293 80 I C -1.985 174.152 176.117 0.034 0.000 1.200 80 I CA -0.985 60.240 61.300 -0.124 0.000 1.036 80 I CB 1.818 39.745 38.000 -0.122 0.000 1.258 80 I HN 0.765 nan 8.210 nan 0.000 0.421 81 I N 5.856 126.438 120.570 0.020 0.000 2.509 81 I HA 0.485 4.656 4.170 0.000 0.000 0.293 81 I C -0.540 175.595 176.117 0.030 0.000 1.020 81 I CA -0.525 60.811 61.300 0.060 0.000 1.088 81 I CB 2.100 40.163 38.000 0.106 0.000 1.267 81 I HN 0.495 nan 8.210 nan 0.000 0.430 82 S N 2.885 118.609 115.700 0.041 0.000 2.548 82 S HA 0.363 4.833 4.470 0.000 0.000 0.276 82 S C -0.514 174.113 174.600 0.044 0.000 1.129 82 S CA -0.693 57.529 58.200 0.037 0.000 0.931 82 S CB 1.332 64.557 63.200 0.042 0.000 1.068 82 S HN 0.732 nan 8.310 nan 0.000 0.480 83 D N 2.578 122.997 120.400 0.032 0.000 2.395 83 D HA 0.132 4.772 4.640 0.000 0.000 0.213 83 D C 0.054 176.371 176.300 0.027 0.000 1.110 83 D CA -0.040 53.979 54.000 0.031 0.000 0.835 83 D CB 0.001 40.815 40.800 0.023 0.000 0.965 83 D HN 0.249 nan 8.370 nan 0.000 0.505 84 V N 2.018 121.948 119.914 0.027 0.000 2.389 84 V HA 0.276 4.397 4.120 0.000 0.000 0.264 84 V C -2.151 173.957 176.094 0.023 0.000 1.049 84 V CA -1.454 60.859 62.300 0.021 0.000 0.932 84 V CB 0.909 32.742 31.823 0.017 0.000 1.011 84 V HN -0.048 nan 8.190 nan 0.000 0.475 85 P HA 0.250 nan 4.420 nan 0.000 0.268 85 P C 1.078 178.382 177.300 0.006 0.000 1.205 85 P CA 1.168 64.276 63.100 0.014 0.000 0.771 85 P CB 0.827 32.533 31.700 0.010 0.000 0.858 86 G N 1.434 110.232 108.800 -0.002 0.000 2.267 86 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 86 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 86 G C 0.272 175.168 174.900 -0.007 0.000 0.998 86 G CA 0.075 45.169 45.100 -0.010 0.000 0.620 86 G HN 0.633 nan 8.290 nan 0.000 0.529 87 E N 1.356 121.559 120.200 0.005 0.000 2.316 87 E HA 0.469 4.820 4.350 0.000 0.000 0.275 87 E C -0.180 176.429 176.600 0.016 0.000 1.029 87 E CA 0.039 56.446 56.400 0.012 0.000 0.871 87 E CB 0.357 30.068 29.700 0.019 0.000 1.022 87 E HN 0.129 nan 8.360 nan 0.000 0.418 88 T N 5.864 120.426 114.554 0.014 0.000 2.771 88 T HA 0.402 4.752 4.350 0.000 0.000 0.291 88 T C 0.009 174.734 174.700 0.041 0.000 0.954 88 T CA -0.472 61.641 62.100 0.021 0.000 1.045 88 T CB 0.124 69.000 68.868 0.012 0.000 0.917 88 T HN 0.432 nan 8.240 nan 0.000 0.484 89 I N -0.192 120.419 120.570 0.068 0.000 2.689 89 I HA 0.874 5.044 4.170 0.000 0.000 0.299 89 I C -0.464 175.698 176.117 0.075 0.000 1.059 89 I CA -0.795 60.542 61.300 0.061 0.000 1.055 89 I CB 2.418 40.458 38.000 0.065 0.000 1.243 89 I HN 0.405 nan 8.210 nan 0.000 0.425 90 S N 2.483 118.212 115.700 0.048 0.000 2.595 90 S HA 0.937 5.408 4.470 0.000 0.000 0.281 90 S C -0.829 173.788 174.600 0.028 0.000 1.117 90 S CA -0.716 57.521 58.200 0.061 0.000 0.873 90 S CB 2.030 65.279 63.200 0.081 0.000 1.108 90 S HN 1.031 nan 8.310 nan 0.000 0.477 91 A N 0.623 123.473 122.820 0.050 0.000 2.486 91 A HA 0.968 5.288 4.320 0.000 0.000 0.300 91 A C -0.982 176.631 177.584 0.048 0.000 1.048 91 A CA -0.609 51.443 52.037 0.025 0.000 0.696 91 A CB 1.492 20.508 19.000 0.027 0.000 1.278 91 A HN 1.341 nan 8.150 nan 0.000 0.405 92 A N 0.768 123.625 122.820 0.062 0.000 2.572 92 A HA 0.864 5.184 4.320 0.000 0.000 0.295 92 A C -1.462 176.146 177.584 0.040 0.000 1.072 92 A CA -0.342 51.732 52.037 0.062 0.000 0.691 92 A CB 1.216 20.280 19.000 0.107 0.000 1.291 92 A HN 1.815 nan 8.150 nan 0.000 0.404 93 I N 0.778 121.357 120.570 0.016 0.000 2.722 93 I HA 0.675 4.845 4.170 0.000 0.000 0.295 93 I C -0.297 175.825 176.117 0.009 0.000 1.161 93 I CA 0.298 61.602 61.300 0.006 0.000 1.032 93 I CB 2.373 40.358 38.000 -0.025 0.000 1.244 93 I HN 0.966 nan 8.210 nan 0.000 0.421 94 S N 5.760 121.467 115.700 0.011 0.000 2.569 94 S HA 0.878 5.348 4.470 0.000 0.000 0.280 94 S C -1.481 173.126 174.600 0.011 0.000 1.111 94 S CA -0.691 57.511 58.200 0.004 0.000 0.887 94 S CB 1.972 65.168 63.200 -0.006 0.000 1.095 94 S HN 0.423 nan 8.310 nan 0.000 0.476 95 V N 1.666 121.583 119.914 0.004 0.000 2.409 95 V HA 0.743 4.863 4.120 0.000 0.000 0.290 95 V C 0.229 176.315 176.094 -0.014 0.000 1.017 95 V CA -0.620 61.691 62.300 0.018 0.000 0.841 95 V CB 1.052 32.890 31.823 0.025 0.000 1.003 95 V HN 1.214 nan 8.190 nan 0.000 0.426 96 A N 6.877 129.691 122.820 -0.010 0.000 2.302 96 A HA 0.750 5.070 4.320 0.000 0.000 0.295 96 A C -0.273 177.244 177.584 -0.112 0.000 1.235 96 A CA -0.212 51.717 52.037 -0.181 0.000 0.876 96 A CB -0.033 18.801 19.000 -0.277 0.000 1.133 96 A HN 0.791 nan 8.150 nan 0.000 0.533 97 I N 5.429 125.900 120.570 -0.166 0.000 2.336 97 I HA 0.318 4.488 4.170 0.000 0.000 0.292 97 I C -2.011 174.105 176.117 -0.001 0.000 0.991 97 I CA -2.151 59.143 61.300 -0.009 0.000 1.227 97 I CB 2.142 40.136 38.000 -0.010 0.000 1.366 97 I HN 0.490 nan 8.210 nan 0.000 0.466 98 P HA 0.156 nan 4.420 nan 0.000 0.282 98 P C -0.153 177.231 177.300 0.141 0.000 1.249 98 P CA -0.606 62.712 63.100 0.364 0.000 0.806 98 P CB 1.798 33.733 31.700 0.392 0.000 0.984 99 K N 1.335 121.809 120.400 0.123 0.000 2.155 99 K HA -0.079 4.241 4.320 0.000 0.000 0.203 99 K C 0.623 177.234 176.600 0.019 0.000 1.052 99 K CA 0.838 57.157 56.287 0.053 0.000 0.948 99 K CB -0.039 32.491 32.500 0.051 0.000 0.728 99 K HN 0.419 nan 8.250 nan 0.000 0.448 100 D N 1.225 121.623 120.400 -0.003 0.000 2.352 100 D HA 0.002 4.643 4.640 0.000 0.000 0.245 100 D C 0.268 176.523 176.300 -0.074 0.000 1.224 100 D CA -0.004 53.956 54.000 -0.065 0.000 0.879 100 D CB 1.016 41.731 40.800 -0.141 0.000 1.057 100 D HN -0.013 nan 8.370 nan 0.000 0.491 101 K N 1.425 121.795 120.400 -0.049 0.000 2.442 101 K HA -0.091 4.230 4.320 0.000 0.000 0.198 101 K C 1.691 178.254 176.600 -0.063 0.000 1.044 101 K CA 0.403 56.667 56.287 -0.040 0.000 0.948 101 K CB -0.240 32.246 32.500 -0.024 0.000 0.762 101 K HN 0.408 nan 8.250 nan 0.000 0.472 102 S N -0.260 115.382 115.700 -0.098 0.000 2.527 102 S HA 0.067 4.537 4.470 0.000 0.000 0.222 102 S C 1.034 175.536 174.600 -0.164 0.000 0.985 102 S CA -0.200 57.934 58.200 -0.110 0.000 0.921 102 S CB -0.189 62.944 63.200 -0.111 0.000 0.772 102 S HN 0.081 nan 8.310 nan 0.000 0.529 103 L N 1.792 122.872 121.223 -0.238 0.000 2.416 103 L HA 0.458 4.798 4.340 0.000 0.000 0.262 103 L C 0.813 177.590 176.870 -0.154 0.000 1.093 103 L CA -1.274 53.333 54.840 -0.388 0.000 0.801 103 L CB 0.855 42.443 42.059 -0.786 0.000 1.191 103 L HN 0.413 nan 8.230 nan 0.000 0.459 104 C N -0.691 118.573 119.300 -0.059 0.000 2.362 104 C HA 0.814 5.274 4.460 0.000 0.000 0.363 104 C C 0.672 175.831 174.990 0.281 0.000 1.220 104 C CA -0.760 58.333 59.018 0.125 0.000 2.379 104 C CB 0.368 28.203 27.740 0.159 0.000 2.351 104 C HN 0.829 nan 8.230 nan 0.000 0.582 105 G N 0.543 109.487 108.800 0.240 0.000 2.451 105 G HA2 0.588 4.548 3.960 0.000 0.000 0.303 105 G HA3 0.588 4.548 3.960 0.000 0.000 0.303 105 G C -1.000 174.073 174.900 0.288 0.000 1.166 105 G CA -0.845 44.439 45.100 0.306 0.000 0.884 105 G HN 0.882 nan 8.290 nan 0.000 0.514 106 L N 1.484 122.916 121.223 0.348 0.000 2.296 106 L HA 0.480 4.821 4.340 0.000 0.000 0.286 106 L C 0.002 176.955 176.870 0.138 0.000 1.023 106 L CA -0.526 54.453 54.840 0.232 0.000 0.812 106 L CB 1.462 43.695 42.059 0.290 0.000 1.223 106 L HN 0.324 nan 8.230 nan 0.000 0.421 110 Y N 1.666 121.948 120.300 -0.029 0.000 2.552 110 Y HA 0.485 5.035 4.550 0.000 0.000 0.337 110 Y C -1.748 174.138 175.900 -0.024 0.000 1.094 110 Y CA -0.402 57.682 58.100 -0.027 0.000 1.028 110 Y CB 1.400 39.847 38.460 -0.022 0.000 1.321 110 Y HN 0.631 nan 8.280 nan 0.000 0.456 111 E N 3.231 122.879 120.200 -0.920 0.000 2.372 111 E HA 0.747 5.098 4.350 0.000 0.000 0.279 111 E C -1.360 174.708 176.600 -0.887 0.000 0.946 111 E CA -0.663 55.355 56.400 -0.636 0.000 0.769 111 E CB 1.928 31.431 29.700 -0.328 0.000 1.230 111 E HN 1.115 nan 8.360 nan 0.000 0.442 112 G N 0.995 109.527 108.800 -0.445 0.000 2.328 112 G HA2 0.288 4.248 3.960 0.000 0.000 0.295 112 G HA3 0.288 4.248 3.960 0.000 0.000 0.295 112 G C -1.452 173.404 174.900 -0.072 0.000 1.413 112 G CA -1.030 43.913 45.100 -0.262 0.000 0.817 112 G HN 0.298 nan 8.290 nan 0.000 0.546 113 K N 0.604 120.989 120.400 -0.026 0.000 2.155 113 K HA 0.445 4.765 4.320 0.000 0.000 0.240 113 K C 0.108 176.731 176.600 0.038 0.000 1.193 113 K CA -0.108 56.184 56.287 0.008 0.000 1.104 113 K CB -0.524 31.978 32.500 0.004 0.000 1.558 113 K HN 0.733 nan 8.250 nan 0.000 0.313 114 C N -2.008 117.325 119.300 0.056 0.000 3.316 114 C HA 0.613 5.073 4.460 0.000 0.000 0.360 114 C C 0.275 175.305 174.990 0.066 0.000 1.560 114 C CA -1.214 57.847 59.018 0.071 0.000 1.229 114 C CB 1.006 28.815 27.740 0.116 0.000 1.823 114 C HN 0.551 nan 8.230 nan 0.000 0.440 115 S N 0.332 116.068 115.700 0.059 0.000 2.632 115 S HA 0.296 4.766 4.470 0.000 0.000 0.267 115 S C 0.841 175.478 174.600 0.061 0.000 1.276 115 S CA 0.055 58.284 58.200 0.049 0.000 0.998 115 S CB 0.935 64.155 63.200 0.033 0.000 0.953 115 S HN 1.100 nan 8.310 nan 0.000 0.547 116 K N 0.898 121.329 120.400 0.052 0.000 2.063 116 K HA -0.178 4.142 4.320 0.000 0.000 0.208 116 K C 2.126 178.753 176.600 0.045 0.000 1.048 116 K CA 1.427 57.746 56.287 0.053 0.000 0.928 116 K CB -0.244 32.282 32.500 0.043 0.000 0.713 116 K HN 0.659 nan 8.250 nan 0.000 0.442 117 K N 0.680 121.098 120.400 0.031 0.000 2.002 117 K HA -0.176 4.145 4.320 0.000 0.000 0.209 117 K C 1.901 178.508 176.600 0.012 0.000 1.048 117 K CA 1.479 57.777 56.287 0.017 0.000 0.930 117 K CB -0.023 32.483 32.500 0.011 0.000 0.714 117 K HN 0.159 nan 8.250 nan 0.000 0.438 118 E N 0.264 120.476 120.200 0.020 0.000 2.110 118 E HA -0.133 4.217 4.350 0.000 0.000 0.193 118 E C 1.853 178.454 176.600 0.001 0.000 0.988 118 E CA 1.050 57.454 56.400 0.007 0.000 0.804 118 E CB -0.113 29.603 29.700 0.028 0.000 0.745 118 E HN 0.403 nan 8.360 nan 0.000 0.458 119 A N 1.004 123.871 122.820 0.078 0.000 1.873 119 A HA -0.209 4.112 4.320 0.000 0.000 0.215 119 A C 2.127 179.745 177.584 0.057 0.000 1.186 119 A CA 1.756 53.890 52.037 0.163 0.000 0.616 119 A CB -0.460 18.675 19.000 0.225 0.000 0.823 119 A HN 0.271 nan 8.150 nan 0.000 0.442 120 E N -0.239 119.981 120.200 0.033 0.000 2.106 120 E HA -0.210 4.140 4.350 0.000 0.000 0.192 120 E C 2.061 178.641 176.600 -0.032 0.000 0.984 120 E CA 1.420 57.824 56.400 0.007 0.000 0.806 120 E CB -0.110 29.597 29.700 0.010 0.000 0.750 120 E HN 0.614 nan 8.360 nan 0.000 0.458 121 K N -0.330 120.042 120.400 -0.047 0.000 2.057 121 K HA -0.126 4.194 4.320 0.000 0.000 0.207 121 K C 1.987 178.520 176.600 -0.112 0.000 1.049 121 K CA 1.852 58.099 56.287 -0.066 0.000 0.931 121 K CB -0.077 32.388 32.500 -0.058 0.000 0.714 121 K HN 0.080 nan 8.250 nan 0.000 0.440 122 T N 0.514 114.955 114.554 -0.188 0.000 2.708 122 T HA -0.127 4.223 4.350 0.000 0.000 0.266 122 T C 1.761 176.309 174.700 -0.253 0.000 1.037 122 T CA 1.302 63.210 62.100 -0.319 0.000 1.146 122 T CB -0.197 68.241 68.868 -0.718 0.000 0.865 122 T HN 0.069 nan 8.240 nan 0.000 0.435 123 V N 1.328 121.138 119.914 -0.173 0.000 2.515 123 V HA -0.096 4.024 4.120 0.000 0.000 0.250 123 V C 2.511 178.576 176.094 -0.048 0.000 1.058 123 V CA 1.520 63.781 62.300 -0.064 0.000 1.064 123 V CB -0.416 31.422 31.823 0.026 0.000 0.675 123 V HN 0.371 nan 8.190 nan 0.000 0.461 124 R N -0.270 120.197 120.500 -0.056 0.000 2.090 124 R HA -0.056 4.285 4.340 0.000 0.000 0.228 124 R C 1.357 177.625 176.300 -0.054 0.000 1.110 124 R CA 0.714 56.785 56.100 -0.049 0.000 0.973 124 R CB -0.095 30.177 30.300 -0.047 0.000 0.869 124 R HN 0.516 nan 8.270 nan 0.000 0.440 128 K N 0.543 120.940 120.400 -0.005 0.000 2.063 128 K HA -0.052 4.268 4.320 0.000 0.000 0.208 128 K C 1.711 178.349 176.600 0.063 0.000 1.048 128 K CA 2.038 58.330 56.287 0.008 0.000 0.928 128 K CB -0.298 32.191 32.500 -0.019 0.000 0.713 128 K HN 0.566 nan 8.250 nan 0.000 0.442 129 I N 0.419 121.007 120.570 0.030 0.000 2.286 129 I HA -0.194 3.976 4.170 0.000 0.000 0.248 129 I C 2.379 178.507 176.117 0.017 0.000 1.115 129 I CA 1.281 62.591 61.300 0.016 0.000 1.392 129 I CB -0.467 37.528 38.000 -0.008 0.000 1.065 129 I HN 0.380 nan 8.210 nan 0.000 0.418 130 G N 0.371 109.196 108.800 0.042 0.000 2.422 130 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 130 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 130 G C 1.502 176.376 174.900 -0.044 0.000 1.146 130 G CA 0.470 45.570 45.100 0.001 0.000 0.769 130 G HN 0.212 nan 8.290 nan 0.000 0.547 131 F N 1.259 121.139 119.950 -0.116 0.000 2.206 131 F HA 0.184 4.711 4.527 0.000 0.000 0.298 131 F C 1.950 177.688 175.800 -0.103 0.000 1.090 131 F CA 0.269 58.208 58.000 -0.102 0.000 1.323 131 F CB -0.125 38.888 39.000 0.022 0.000 1.028 131 F HN 0.159 nan 8.300 nan 0.000 0.492 135 G N 1.119 109.815 108.800 -0.174 0.000 2.160 135 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 135 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 135 G C -0.511 174.525 174.900 0.226 0.000 1.022 135 G CA 0.363 45.486 45.100 0.037 0.000 0.741 135 G HN 0.068 nan 8.290 nan 0.000 0.508 136 W N 0.291 121.543 121.300 -0.081 0.000 2.375 136 W HA 0.635 5.295 4.660 0.000 0.000 0.336 136 W C 0.611 177.223 176.519 0.155 0.000 1.160 136 W CA -1.938 55.365 57.345 -0.070 0.000 1.266 136 W CB 0.622 29.849 29.460 -0.389 0.000 1.195 136 W HN 0.276 nan 8.180 nan 0.000 0.599 137 E N 1.878 122.302 120.200 0.374 0.000 2.223 137 E HA 0.221 4.571 4.350 0.000 0.000 0.282 137 E C -0.958 175.883 176.600 0.401 0.000 1.046 137 E CA -0.634 55.946 56.400 0.301 0.000 0.857 137 E CB 0.676 30.471 29.700 0.157 0.000 1.055 137 E HN 0.305 nan 8.360 nan 0.000 0.409 138 L N 5.424 126.810 121.223 0.272 0.000 2.281 138 L HA 0.153 4.493 4.340 0.000 0.000 0.285 138 L C 0.460 177.308 176.870 -0.036 0.000 1.074 138 L CA 0.307 55.139 54.840 -0.013 0.000 0.817 138 L CB 1.188 43.131 42.059 -0.193 0.000 1.168 138 L HN 0.688 nan 8.230 nan 0.000 0.434 139 D N 3.953 124.320 120.400 -0.055 0.000 2.106 139 D HA 0.012 4.652 4.640 0.000 0.000 0.203 139 D C 0.307 176.566 176.300 -0.068 0.000 0.977 139 D CA 1.217 55.198 54.000 -0.033 0.000 0.844 139 D CB 0.431 41.225 40.800 -0.009 0.000 1.002 139 D HN 0.681 nan 8.370 nan 0.000 0.461 140 R N -1.375 119.059 120.500 -0.111 0.000 2.728 140 R HA 0.517 4.857 4.340 0.000 0.000 0.274 140 R C -1.466 174.752 176.300 -0.137 0.000 1.030 140 R CA -0.795 55.244 56.100 -0.103 0.000 0.876 140 R CB 0.417 30.683 30.300 -0.057 0.000 1.259 140 R HN -0.021 nan 8.270 nan 0.000 0.468 141 I N 1.090 121.596 120.570 -0.107 0.000 2.447 141 I HA 0.331 4.501 4.170 0.000 0.000 0.287 141 I C -0.547 175.537 176.117 -0.055 0.000 1.023 141 I CA -0.734 60.507 61.300 -0.099 0.000 1.083 141 I CB 2.244 40.181 38.000 -0.105 0.000 1.245 141 I HN 0.529 nan 8.210 nan 0.000 0.434 142 E N 4.988 125.165 120.200 -0.039 0.000 2.166 142 E HA 0.571 4.921 4.350 0.000 0.000 0.275 142 E C -0.927 175.665 176.600 -0.013 0.000 0.941 142 E CA -0.502 55.886 56.400 -0.020 0.000 0.784 142 E CB 2.239 31.933 29.700 -0.010 0.000 1.115 142 E HN 0.673 nan 8.360 nan 0.000 0.399 143 S N 2.821 118.516 115.700 -0.009 0.000 2.618 143 S HA 0.742 5.212 4.470 0.000 0.000 0.277 143 S C -0.743 173.859 174.600 0.003 0.000 1.138 143 S CA -0.885 57.313 58.200 -0.003 0.000 0.844 143 S CB 1.670 64.866 63.200 -0.006 0.000 1.127 143 S HN 0.534 nan 8.310 nan 0.000 0.474 144 I N 0.170 120.745 120.570 0.007 0.000 2.802 144 I HA 0.800 4.970 4.170 0.000 0.000 0.298 144 I C -1.332 174.795 176.117 0.018 0.000 1.176 144 I CA -0.798 60.509 61.300 0.012 0.000 1.025 144 I CB 1.923 39.930 38.000 0.012 0.000 1.243 144 I HN 1.205 nan 8.210 nan 0.000 0.424 145 A N 5.343 128.179 122.820 0.027 0.000 2.594 145 A HA 0.874 5.194 4.320 0.000 0.000 0.291 145 A C -1.974 175.638 177.584 0.047 0.000 1.105 145 A CA -0.549 51.511 52.037 0.039 0.000 0.694 145 A CB 2.062 21.089 19.000 0.046 0.000 1.291 145 A HN 0.743 nan 8.150 nan 0.000 0.410 146 V N 0.303 120.253 119.914 0.060 0.000 3.048 146 V HA 0.706 4.826 4.120 0.000 0.000 0.303 146 V C -1.463 174.682 176.094 0.085 0.000 1.214 146 V CA -0.171 62.172 62.300 0.072 0.000 0.984 146 V CB 2.101 33.976 31.823 0.086 0.000 1.054 146 V HN 1.295 nan 8.190 nan 0.000 0.430 147 E N 3.907 124.161 120.200 0.091 0.000 2.336 147 E HA 0.725 5.075 4.350 0.000 0.000 0.267 147 E C -1.598 175.090 176.600 0.147 0.000 0.906 147 E CA -0.874 55.587 56.400 0.101 0.000 0.781 147 E CB 2.535 32.274 29.700 0.066 0.000 1.261 147 E HN 0.833 nan 8.360 nan 0.000 0.436 148 H N -0.005 119.085 119.070 0.033 0.000 2.865 148 H HA 0.368 4.925 4.556 0.000 0.000 0.362 148 H C -1.513 173.829 175.328 0.023 0.000 1.114 148 H CA -0.467 55.598 56.048 0.029 0.000 1.208 148 H CB 2.335 32.118 29.762 0.036 0.000 1.727 148 H HN 0.517 nan 8.280 nan 0.000 0.534 149 T N 4.991 119.274 114.554 -0.451 0.000 2.743 149 T HA 0.255 4.605 4.350 0.000 0.000 0.292 149 T C -0.274 174.214 174.700 -0.354 0.000 0.972 149 T CA -0.666 61.273 62.100 -0.267 0.000 0.967 149 T CB 0.606 69.362 68.868 -0.186 0.000 0.926 149 T HN 0.357 nan 8.240 nan 0.000 0.459 150 V N 4.568 124.439 119.914 -0.070 0.000 2.585 150 V HA 0.049 4.169 4.120 0.000 0.000 0.296 150 V C 1.291 177.389 176.094 0.006 0.000 1.035 150 V CA 0.407 62.736 62.300 0.049 0.000 1.084 150 V CB 0.459 32.340 31.823 0.096 0.000 0.953 150 V HN 0.928 nan 8.190 nan 0.000 0.483 151 E N 3.130 123.354 120.200 0.040 0.000 2.162 151 E HA 0.011 4.361 4.350 0.000 0.000 0.193 151 E C 1.403 178.022 176.600 0.032 0.000 0.953 151 E CA 0.429 56.842 56.400 0.021 0.000 0.849 151 E CB 0.424 30.140 29.700 0.026 0.000 0.810 151 E HN 0.617 nan 8.360 nan 0.000 0.470 152 K N -0.396 120.035 120.400 0.051 0.000 2.988 152 K HA 0.303 4.623 4.320 0.000 0.000 0.198 152 K C -0.923 175.704 176.600 0.045 0.000 1.634 152 K CA 0.213 56.523 56.287 0.039 0.000 1.307 152 K CB 0.968 33.486 32.500 0.031 0.000 1.949 152 K HN 0.002 nan 8.250 nan 0.000 0.596 153 L N 1.007 122.265 121.223 0.058 0.000 2.639 153 L HA 0.712 5.052 4.340 0.000 0.000 0.264 153 L C -1.227 175.675 176.870 0.054 0.000 0.948 153 L CA -0.481 54.389 54.840 0.049 0.000 0.912 153 L CB 1.764 43.839 42.059 0.027 0.000 1.294 153 L HN 0.339 nan 8.230 nan 0.000 0.412 154 G N 2.046 110.882 108.800 0.060 0.000 2.680 154 G HA2 0.656 4.616 3.960 0.000 0.000 0.290 154 G HA3 0.656 4.616 3.960 0.000 0.000 0.290 154 G C -2.010 172.843 174.900 -0.078 0.000 1.355 154 G CA -0.593 44.482 45.100 -0.041 0.000 0.903 154 G HN 0.668 nan 8.290 nan 0.000 0.474 155 C N 0.080 119.248 119.300 -0.221 0.000 2.609 155 C HA 0.888 5.348 4.460 0.000 0.000 0.313 155 C C 0.046 174.990 174.990 -0.077 0.000 1.175 155 C CA 0.062 59.037 59.018 -0.071 0.000 1.434 155 C CB 0.384 28.113 27.740 -0.019 0.000 2.005 155 C HN 1.280 nan 8.230 nan 0.000 0.471 156 A N 4.497 127.357 122.820 0.068 0.000 2.342 156 A HA 0.910 5.230 4.320 0.000 0.000 0.323 156 A C -1.204 176.526 177.584 0.243 0.000 1.125 156 A CA -0.391 51.718 52.037 0.120 0.000 0.785 156 A CB 0.909 19.976 19.000 0.111 0.000 1.221 156 A HN 1.458 nan 8.150 nan 0.000 0.463 157 F N 1.634 121.614 119.950 0.049 0.000 2.608 157 F HA 0.710 5.237 4.527 0.000 0.000 0.309 157 F C -0.504 175.331 175.800 0.059 0.000 1.103 157 F CA -0.152 57.893 58.000 0.075 0.000 0.954 157 F CB 1.699 40.702 39.000 0.004 0.000 1.267 157 F HN 0.923 nan 8.300 nan 0.000 0.444 158 A N 3.880 126.324 122.820 -0.626 0.000 2.486 158 A HA 0.997 5.317 4.320 0.000 0.000 0.300 158 A C -1.725 175.441 177.584 -0.697 0.000 1.048 158 A CA -0.071 51.675 52.037 -0.485 0.000 0.696 158 A CB 1.397 20.302 19.000 -0.159 0.000 1.278 158 A HN 1.811 nan 8.150 nan 0.000 0.405 159 A N 0.338 122.889 122.820 -0.448 0.000 2.609 159 A HA 0.939 5.259 4.320 0.000 0.000 0.291 159 A C -0.587 176.970 177.584 -0.044 0.000 1.096 159 A CA -0.030 51.871 52.037 -0.227 0.000 0.684 159 A CB 1.267 20.145 19.000 -0.203 0.000 1.282 159 A HN 2.489 nan 8.150 nan 0.000 0.412 160 A N 0.439 123.272 122.820 0.023 0.000 2.323 160 A HA 0.726 5.047 4.320 0.000 0.000 0.305 160 A C 0.033 177.663 177.584 0.076 0.000 1.275 160 A CA 0.214 52.277 52.037 0.043 0.000 0.804 160 A CB 0.251 19.274 19.000 0.039 0.000 1.152 160 A HN 2.252 nan 8.150 nan 0.000 0.487 161 A N 2.894 125.760 122.820 0.075 0.000 2.276 161 A HA 0.629 4.949 4.320 0.000 0.000 0.300 161 A C -0.520 177.128 177.584 0.108 0.000 1.235 161 A CA -0.301 51.790 52.037 0.090 0.000 0.867 161 A CB -0.070 18.962 19.000 0.053 0.000 1.137 161 A HN 0.713 nan 8.150 nan 0.000 0.527 162 L N 3.257 124.559 121.223 0.132 0.000 2.276 162 L HA 0.481 4.821 4.340 0.000 0.000 0.286 162 L C 0.170 177.195 176.870 0.258 0.000 1.061 162 L CA 0.391 55.303 54.840 0.119 0.000 0.807 162 L CB 0.419 42.514 42.059 0.059 0.000 1.177 162 L HN 0.874 nan 8.230 nan 0.000 0.429 163 W N 2.886 124.087 121.300 -0.165 0.000 3.163 163 W HA 0.414 5.074 4.660 0.000 0.000 0.395 163 W C -1.534 174.754 176.519 -0.385 0.000 1.100 163 W CA -0.733 56.511 57.345 -0.168 0.000 1.134 163 W CB 1.558 31.039 29.460 0.034 0.000 1.496 163 W HN 0.197 nan 8.180 nan 0.000 0.605 164 Y N 2.070 122.061 120.300 -0.515 0.000 2.485 164 Y HA 0.334 4.884 4.550 0.000 0.000 0.345 164 Y C 0.386 176.191 175.900 -0.158 0.000 0.998 164 Y CA -1.008 56.861 58.100 -0.385 0.000 1.059 164 Y CB 1.870 39.976 38.460 -0.590 0.000 1.234 164 Y HN -0.016 nan 8.280 nan 0.000 0.461 165 K N 0.000 120.441 120.400 0.069 0.000 2.780 165 K HA 0.000 4.320 4.320 0.000 0.000 0.191 165 K CA 0.000 56.333 56.287 0.076 0.000 0.838 165 K CB 0.000 32.530 32.500 0.050 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543