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_J 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 0.070 0.000 1.566 54 I CB 0.000 38.038 38.000 0.064 0.000 1.214 57 P HA 0.140 nan 4.420 nan 0.000 0.266 57 P C 0.085 177.379 177.300 -0.010 0.000 1.195 57 P CA 0.655 63.749 63.100 -0.010 0.000 0.768 57 P CB 0.309 31.991 31.700 -0.030 0.000 0.838 58 E N -1.738 118.457 120.200 -0.010 0.000 3.916 58 E HA -0.237 4.114 4.350 0.000 0.000 0.331 58 E C 0.309 176.908 176.600 -0.003 0.000 0.729 58 E CA 1.302 57.697 56.400 -0.008 0.000 1.222 58 E CB -2.195 27.498 29.700 -0.011 0.000 1.633 58 E HN 0.634 nan 8.360 nan 0.000 0.437 59 A N 1.192 124.012 122.820 -0.000 0.000 2.445 59 A HA 0.303 4.624 4.320 0.000 0.000 0.242 59 A C 0.382 177.971 177.584 0.008 0.000 1.075 59 A CA 0.321 52.357 52.037 -0.002 0.000 0.777 59 A CB 0.423 19.420 19.000 -0.005 0.000 1.013 59 A HN 0.195 nan 8.150 nan 0.000 0.493 60 E N 1.683 121.888 120.200 0.009 0.000 2.183 60 E HA 0.485 4.836 4.350 0.000 0.000 0.271 60 E C -1.049 175.565 176.600 0.023 0.000 0.919 60 E CA -0.581 55.829 56.400 0.016 0.000 0.781 60 E CB 0.878 30.588 29.700 0.018 0.000 1.140 60 E HN 0.598 nan 8.360 nan 0.000 0.402 61 I N 5.409 125.993 120.570 0.023 0.000 2.379 61 I HA 0.133 4.303 4.170 0.000 0.000 0.290 61 I C 0.009 176.143 176.117 0.029 0.000 1.063 61 I CA -0.363 60.953 61.300 0.027 0.000 1.351 61 I CB 0.559 38.571 38.000 0.021 0.000 1.410 61 I HN 0.308 nan 8.210 nan 0.000 0.505 62 V N 5.352 125.289 119.914 0.038 0.000 3.040 62 V HA 0.684 4.805 4.120 0.000 0.000 0.312 62 V C -2.397 173.722 176.094 0.041 0.000 1.115 62 V CA -1.760 60.565 62.300 0.041 0.000 0.998 62 V CB 1.369 33.225 31.823 0.055 0.000 1.042 62 V HN 0.585 nan 8.190 nan 0.000 0.433 63 P HA 0.238 nan 4.420 nan 0.000 0.269 63 P C -0.378 176.942 177.300 0.033 0.000 1.215 63 P CA -0.347 62.770 63.100 0.030 0.000 0.780 63 P CB 0.834 32.549 31.700 0.025 0.000 0.898 64 L N 4.567 125.803 121.223 0.021 0.000 2.660 64 L HA 0.062 4.402 4.340 0.000 0.000 0.272 64 L C -1.945 174.926 176.870 0.001 0.000 1.194 64 L CA -0.526 54.317 54.840 0.004 0.000 0.945 64 L CB -1.007 41.045 42.059 -0.013 0.000 1.212 64 L HN 0.352 nan 8.230 nan 0.000 0.490 65 P HA 0.153 nan 4.420 nan 0.000 0.275 65 P C -1.391 175.889 177.300 -0.033 0.000 1.266 65 P CA -0.712 62.407 63.100 0.030 0.000 0.793 65 P CB 0.378 32.158 31.700 0.133 0.000 1.074 66 K N 1.076 121.478 120.400 0.003 0.000 2.338 66 K HA 0.229 4.549 4.320 0.000 0.000 0.290 66 K C -0.791 175.773 176.600 -0.059 0.000 1.069 66 K CA -0.094 56.180 56.287 -0.021 0.000 0.941 66 K CB -0.583 31.927 32.500 0.016 0.000 1.023 66 K HN 0.336 nan 8.250 nan 0.000 0.477 67 L N 6.575 127.706 121.223 -0.154 0.000 2.295 67 L HA 0.404 4.745 4.340 0.000 0.000 0.285 67 L C -1.576 175.219 176.870 -0.126 0.000 1.035 67 L CA -2.142 52.542 54.840 -0.260 0.000 0.806 67 L CB 1.014 42.815 42.059 -0.430 0.000 1.214 67 L HN 0.660 nan 8.230 nan 0.000 0.426 71 A N 0.818 123.639 122.820 0.001 0.000 2.561 71 A HA 0.521 4.841 4.320 0.000 0.000 0.234 71 A C 0.428 178.054 177.584 0.069 0.000 1.055 71 A CA 0.387 52.455 52.037 0.053 0.000 0.756 71 A CB 0.073 19.046 19.000 -0.045 0.000 0.986 71 A HN 0.527 nan 8.150 nan 0.000 0.505 72 L N 3.493 124.816 121.223 0.166 0.000 2.334 72 L HA 0.250 4.590 4.340 0.000 0.000 0.286 72 L C -0.656 176.375 176.870 0.268 0.000 1.108 72 L CA -0.404 54.536 54.840 0.168 0.000 0.875 72 L CB 0.463 42.615 42.059 0.155 0.000 1.246 72 L HN 0.421 nan 8.230 nan 0.000 0.439 73 V N 4.811 124.834 119.914 0.182 0.000 2.350 73 V HA 0.289 4.409 4.120 0.000 0.000 0.276 73 V C -1.968 174.254 176.094 0.215 0.000 1.028 73 V CA -1.748 60.687 62.300 0.225 0.000 0.860 73 V CB 1.221 33.057 31.823 0.022 0.000 0.990 73 V HN 0.552 nan 8.190 nan 0.000 0.453 74 P HA 0.314 nan 4.420 nan 0.000 0.266 74 P C -0.431 176.971 177.300 0.170 0.000 1.215 74 P CA 0.330 63.539 63.100 0.182 0.000 0.763 74 P CB 0.370 32.167 31.700 0.163 0.000 0.806 75 T N 1.768 116.426 114.554 0.175 0.000 2.952 75 T HA 0.657 5.007 4.350 0.000 0.000 0.305 75 T C -0.851 173.954 174.700 0.175 0.000 1.064 75 T CA -0.557 61.667 62.100 0.206 0.000 1.008 75 T CB 1.877 70.933 68.868 0.313 0.000 1.078 75 T HN 0.255 nan 8.240 nan 0.000 0.459 76 A N 2.930 125.825 122.820 0.125 0.000 2.288 76 A HA 0.854 5.174 4.320 0.000 0.000 0.320 76 A C -1.049 176.590 177.584 0.091 0.000 1.217 76 A CA -0.638 51.418 52.037 0.030 0.000 0.840 76 A CB 0.116 19.128 19.000 0.021 0.000 1.179 76 A HN 0.895 nan 8.150 nan 0.000 0.504 77 Y N -0.231 120.072 120.300 0.005 0.000 2.625 77 Y HA 0.817 5.368 4.550 0.001 0.000 0.338 77 Y C -0.094 175.795 175.900 -0.018 0.000 1.123 77 Y CA -1.114 56.934 58.100 -0.088 0.000 1.046 77 Y CB 0.881 39.276 38.460 -0.109 0.000 1.299 77 Y HN 0.866 nan 8.280 nan 0.000 0.464 78 G N 0.757 109.660 108.800 0.171 0.000 2.591 78 G HA2 0.609 4.570 3.960 0.000 0.000 0.306 78 G HA3 0.609 4.570 3.960 0.000 0.000 0.306 78 G C -2.255 172.801 174.900 0.259 0.000 1.334 78 G CA -0.993 44.199 45.100 0.154 0.000 0.981 78 G HN 1.182 nan 8.290 nan 0.000 0.491 79 Y N 0.003 120.383 120.300 0.133 0.000 2.609 79 Y HA 0.812 5.363 4.550 0.000 0.000 0.336 79 Y C -1.613 174.324 175.900 0.063 0.000 1.129 79 Y CA -1.665 56.525 58.100 0.148 0.000 1.040 79 Y CB 1.889 40.528 38.460 0.299 0.000 1.310 79 Y HN 0.675 nan 8.280 nan 0.000 0.460 80 I N 3.786 124.364 120.570 0.014 0.000 2.692 80 I HA 0.614 4.784 4.170 0.000 0.000 0.293 80 I C -1.948 174.199 176.117 0.050 0.000 1.200 80 I CA -1.008 60.232 61.300 -0.101 0.000 1.036 80 I CB 1.738 39.668 38.000 -0.116 0.000 1.258 80 I HN 0.768 nan 8.210 nan 0.000 0.421 81 I N 5.969 126.564 120.570 0.041 0.000 2.509 81 I HA 0.503 4.673 4.170 0.000 0.000 0.293 81 I C -0.461 175.674 176.117 0.029 0.000 1.020 81 I CA -0.486 60.851 61.300 0.063 0.000 1.088 81 I CB 2.075 40.141 38.000 0.110 0.000 1.267 81 I HN 0.495 nan 8.210 nan 0.000 0.430 82 S N 3.073 118.793 115.700 0.034 0.000 2.540 82 S HA 0.364 4.834 4.470 0.000 0.000 0.275 82 S C -0.731 173.893 174.600 0.041 0.000 1.123 82 S CA -0.681 57.539 58.200 0.034 0.000 0.907 82 S CB 1.414 64.638 63.200 0.039 0.000 1.081 82 S HN 0.758 nan 8.310 nan 0.000 0.476 83 D N 2.557 122.976 120.400 0.032 0.000 2.538 83 D HA 0.149 4.789 4.640 0.000 0.000 0.231 83 D C -0.256 176.061 176.300 0.029 0.000 1.229 83 D CA -0.052 53.967 54.000 0.031 0.000 0.828 83 D CB 0.091 40.905 40.800 0.023 0.000 1.035 83 D HN 0.226 nan 8.370 nan 0.000 0.495 84 V N 1.979 121.911 119.914 0.030 0.000 2.334 84 V HA 0.293 4.413 4.120 0.000 0.000 0.267 84 V C -2.186 173.924 176.094 0.027 0.000 1.040 84 V CA -1.573 60.741 62.300 0.024 0.000 0.866 84 V CB 1.050 32.885 31.823 0.019 0.000 1.019 84 V HN -0.059 nan 8.190 nan 0.000 0.468 85 P HA 0.174 nan 4.420 nan 0.000 0.264 85 P C 1.116 178.422 177.300 0.011 0.000 1.183 85 P CA 1.443 64.554 63.100 0.018 0.000 0.763 85 P CB 0.632 32.340 31.700 0.013 0.000 0.807 86 G N 1.672 110.474 108.800 0.004 0.000 2.253 86 G HA2 -0.294 3.667 3.960 0.000 0.000 0.251 86 G HA3 -0.294 3.667 3.960 0.000 0.000 0.251 86 G C 0.261 175.161 174.900 0.000 0.000 0.998 86 G CA 0.079 45.177 45.100 -0.004 0.000 0.621 86 G HN 0.633 nan 8.290 nan 0.000 0.524 87 E N 1.353 121.561 120.200 0.013 0.000 2.316 87 E HA 0.475 4.825 4.350 0.000 0.000 0.275 87 E C -0.172 176.445 176.600 0.028 0.000 1.029 87 E CA 0.064 56.476 56.400 0.020 0.000 0.871 87 E CB 0.361 30.077 29.700 0.027 0.000 1.022 87 E HN 0.125 nan 8.360 nan 0.000 0.418 88 T N 5.919 120.488 114.554 0.024 0.000 2.767 88 T HA 0.395 4.745 4.350 0.000 0.000 0.288 88 T C 0.022 174.752 174.700 0.050 0.000 0.963 88 T CA -0.470 61.649 62.100 0.033 0.000 1.019 88 T CB 0.078 68.958 68.868 0.020 0.000 0.923 88 T HN 0.432 nan 8.240 nan 0.000 0.468 89 I N 0.453 121.071 120.570 0.079 0.000 2.740 89 I HA 0.912 5.083 4.170 0.000 0.000 0.303 89 I C -0.228 175.936 176.117 0.078 0.000 1.044 89 I CA -0.990 60.349 61.300 0.066 0.000 1.064 89 I CB 2.476 40.515 38.000 0.064 0.000 1.249 89 I HN 0.634 nan 8.210 nan 0.000 0.433 90 S N 2.733 118.460 115.700 0.046 0.000 2.607 90 S HA 0.966 5.436 4.470 0.000 0.000 0.273 90 S C -0.864 173.748 174.600 0.021 0.000 1.148 90 S CA -0.610 57.625 58.200 0.058 0.000 0.833 90 S CB 1.852 65.100 63.200 0.080 0.000 1.130 90 S HN 1.359 nan 8.310 nan 0.000 0.470 91 A N 0.122 122.968 122.820 0.042 0.000 2.515 91 A HA 1.011 5.331 4.320 0.000 0.000 0.298 91 A C -0.613 176.999 177.584 0.048 0.000 1.059 91 A CA -0.490 51.557 52.037 0.016 0.000 0.698 91 A CB 1.334 20.341 19.000 0.012 0.000 1.289 91 A HN 2.129 nan 8.150 nan 0.000 0.404 92 A N 1.228 124.088 122.820 0.067 0.000 2.572 92 A HA 0.809 5.130 4.320 0.000 0.000 0.295 92 A C -1.429 176.184 177.584 0.048 0.000 1.072 92 A CA -0.358 51.721 52.037 0.070 0.000 0.691 92 A CB 1.137 20.211 19.000 0.124 0.000 1.291 92 A HN 0.811 nan 8.150 nan 0.000 0.404 93 I N 1.250 121.832 120.570 0.019 0.000 2.769 93 I HA 0.631 4.802 4.170 0.000 0.000 0.298 93 I C -0.097 176.028 176.117 0.014 0.000 1.128 93 I CA -0.199 61.108 61.300 0.011 0.000 1.031 93 I CB 2.251 40.240 38.000 -0.018 0.000 1.235 93 I HN 0.931 nan 8.210 nan 0.000 0.423 94 S N 4.253 119.964 115.700 0.018 0.000 2.546 94 S HA 0.804 5.274 4.470 0.000 0.000 0.274 94 S C -1.223 173.390 174.600 0.021 0.000 1.121 94 S CA -0.650 57.557 58.200 0.011 0.000 0.887 94 S CB 2.274 65.476 63.200 0.002 0.000 1.094 94 S HN 0.219 nan 8.310 nan 0.000 0.474 95 V N 1.890 121.812 119.914 0.014 0.000 2.376 95 V HA 0.743 4.863 4.120 0.000 0.000 0.287 95 V C 0.296 176.392 176.094 0.004 0.000 1.015 95 V CA -0.570 61.749 62.300 0.031 0.000 0.834 95 V CB 0.989 32.832 31.823 0.034 0.000 1.001 95 V HN 1.211 nan 8.190 nan 0.000 0.428 96 A N 6.713 129.543 122.820 0.016 0.000 2.309 96 A HA 0.778 5.098 4.320 0.000 0.000 0.290 96 A C -0.351 177.188 177.584 -0.074 0.000 1.206 96 A CA -0.199 51.755 52.037 -0.139 0.000 0.850 96 A CB 0.054 18.914 19.000 -0.233 0.000 1.118 96 A HN 0.792 nan 8.150 nan 0.000 0.523 97 I N 5.388 125.868 120.570 -0.150 0.000 2.359 97 I HA 0.336 4.506 4.170 0.000 0.000 0.294 97 I C -1.931 174.171 176.117 -0.024 0.000 0.987 97 I CA -2.158 59.136 61.300 -0.010 0.000 1.225 97 I CB 2.247 40.237 38.000 -0.016 0.000 1.366 97 I HN 0.508 nan 8.210 nan 0.000 0.466 98 P HA 0.214 nan 4.420 nan 0.000 0.279 98 P C -0.377 176.982 177.300 0.098 0.000 1.252 98 P CA -0.547 62.736 63.100 0.305 0.000 0.811 98 P CB 1.590 33.470 31.700 0.300 0.000 1.035 99 K N -0.299 120.152 120.400 0.086 0.000 2.116 99 K HA -0.033 4.288 4.320 0.000 0.000 0.203 99 K C 0.631 177.225 176.600 -0.010 0.000 1.052 99 K CA 0.841 57.143 56.287 0.026 0.000 0.952 99 K CB -0.104 32.414 32.500 0.031 0.000 0.729 99 K HN 0.491 nan 8.250 nan 0.000 0.446 100 D N 1.239 121.612 120.400 -0.044 0.000 2.336 100 D HA 0.011 4.651 4.640 0.000 0.000 0.249 100 D C 0.525 176.755 176.300 -0.115 0.000 1.213 100 D CA 0.091 54.029 54.000 -0.103 0.000 0.870 100 D CB 0.917 41.607 40.800 -0.183 0.000 1.076 100 D HN -0.204 nan 8.370 nan 0.000 0.483 101 K N 1.677 122.030 120.400 -0.077 0.000 2.362 101 K HA -0.083 4.237 4.320 0.000 0.000 0.200 101 K C 1.688 178.236 176.600 -0.087 0.000 1.046 101 K CA 0.497 56.745 56.287 -0.065 0.000 0.952 101 K CB -0.358 32.118 32.500 -0.039 0.000 0.753 101 K HN 0.482 nan 8.250 nan 0.000 0.466 102 S N -0.104 115.525 115.700 -0.118 0.000 2.522 102 S HA 0.032 4.502 4.470 0.000 0.000 0.227 102 S C 1.043 175.535 174.600 -0.180 0.000 0.986 102 S CA -0.080 58.047 58.200 -0.122 0.000 0.929 102 S CB -0.263 62.868 63.200 -0.114 0.000 0.769 102 S HN 0.088 nan 8.310 nan 0.000 0.529 103 L N 1.614 122.668 121.223 -0.282 0.000 2.416 103 L HA 0.478 4.818 4.340 0.000 0.000 0.262 103 L C 0.804 177.536 176.870 -0.230 0.000 1.093 103 L CA -1.299 53.262 54.840 -0.464 0.000 0.801 103 L CB 0.835 42.288 42.059 -1.010 0.000 1.191 103 L HN 0.400 nan 8.230 nan 0.000 0.459 104 C N -0.873 118.345 119.300 -0.137 0.000 2.335 104 C HA 0.843 5.303 4.460 0.000 0.000 0.363 104 C C 0.650 175.782 174.990 0.237 0.000 1.198 104 C CA -0.731 58.334 59.018 0.079 0.000 2.279 104 C CB 0.424 28.246 27.740 0.136 0.000 2.334 104 C HN 0.831 nan 8.230 nan 0.000 0.559 105 G N 0.446 109.383 108.800 0.228 0.000 2.451 105 G HA2 0.596 4.557 3.960 0.000 0.000 0.303 105 G HA3 0.596 4.557 3.960 0.000 0.000 0.303 105 G C -0.993 174.088 174.900 0.302 0.000 1.166 105 G CA -0.834 44.459 45.100 0.322 0.000 0.884 105 G HN 0.883 nan 8.290 nan 0.000 0.514 106 L N 0.825 122.277 121.223 0.382 0.000 2.317 106 L HA 0.550 4.890 4.340 0.000 0.000 0.281 106 L C -0.086 176.882 176.870 0.164 0.000 1.024 106 L CA -0.624 54.368 54.840 0.254 0.000 0.810 106 L CB 1.711 43.953 42.059 0.305 0.000 1.240 106 L HN 0.325 nan 8.230 nan 0.000 0.427 110 Y N 2.107 122.393 120.300 -0.024 0.000 2.552 110 Y HA 0.466 5.016 4.550 0.000 0.000 0.337 110 Y C -1.658 174.229 175.900 -0.023 0.000 1.094 110 Y CA -0.425 57.661 58.100 -0.024 0.000 1.028 110 Y CB 1.303 39.752 38.460 -0.018 0.000 1.321 110 Y HN 0.584 nan 8.280 nan 0.000 0.456 111 E N 3.514 123.148 120.200 -0.944 0.000 2.392 111 E HA 0.764 5.114 4.350 0.000 0.000 0.279 111 E C -1.436 174.638 176.600 -0.878 0.000 0.964 111 E CA -0.712 55.295 56.400 -0.655 0.000 0.777 111 E CB 2.031 31.529 29.700 -0.336 0.000 1.249 111 E HN 1.061 nan 8.360 nan 0.000 0.449 112 G N 0.984 109.521 108.800 -0.438 0.000 2.451 112 G HA2 0.324 4.284 3.960 0.000 0.000 0.292 112 G HA3 0.324 4.284 3.960 0.000 0.000 0.292 112 G C -1.441 173.416 174.900 -0.072 0.000 1.427 112 G CA -0.996 43.954 45.100 -0.250 0.000 0.792 112 G HN 0.295 nan 8.290 nan 0.000 0.498 113 K N 0.551 120.935 120.400 -0.026 0.000 2.222 113 K HA 0.454 4.774 4.320 0.000 0.000 0.243 113 K C -0.042 176.579 176.600 0.036 0.000 1.160 113 K CA -0.231 56.061 56.287 0.008 0.000 1.090 113 K CB -0.269 32.234 32.500 0.004 0.000 1.694 113 K HN 0.722 nan 8.250 nan 0.000 0.361 114 C N -1.989 117.343 119.300 0.053 0.000 3.316 114 C HA 0.604 5.064 4.460 0.000 0.000 0.360 114 C C 0.413 175.443 174.990 0.067 0.000 1.560 114 C CA -1.173 57.887 59.018 0.070 0.000 1.229 114 C CB 1.009 28.818 27.740 0.115 0.000 1.823 114 C HN 0.573 nan 8.230 nan 0.000 0.440 115 S N 0.414 116.150 115.700 0.060 0.000 2.624 115 S HA 0.264 4.735 4.470 0.000 0.000 0.263 115 S C 0.850 175.488 174.600 0.063 0.000 1.287 115 S CA 0.170 58.401 58.200 0.050 0.000 0.990 115 S CB 0.798 64.018 63.200 0.034 0.000 0.950 115 S HN 1.117 nan 8.310 nan 0.000 0.561 116 K N 1.035 121.466 120.400 0.052 0.000 2.057 116 K HA -0.116 4.204 4.320 0.000 0.000 0.207 116 K C 1.862 178.489 176.600 0.045 0.000 1.049 116 K CA 1.359 57.678 56.287 0.054 0.000 0.931 116 K CB -0.290 32.236 32.500 0.044 0.000 0.714 116 K HN 0.668 nan 8.250 nan 0.000 0.440 117 K N 0.563 120.981 120.400 0.031 0.000 2.057 117 K HA -0.178 4.142 4.320 0.000 0.000 0.207 117 K C 2.163 178.770 176.600 0.011 0.000 1.049 117 K CA 1.651 57.948 56.287 0.017 0.000 0.931 117 K CB -0.065 32.441 32.500 0.010 0.000 0.714 117 K HN 0.309 nan 8.250 nan 0.000 0.440 118 E N 0.770 120.983 120.200 0.021 0.000 2.106 118 E HA -0.152 4.198 4.350 0.000 0.000 0.192 118 E C 1.928 178.526 176.600 -0.002 0.000 0.984 118 E CA 0.840 57.245 56.400 0.007 0.000 0.806 118 E CB 0.028 29.745 29.700 0.029 0.000 0.750 118 E HN 0.318 nan 8.360 nan 0.000 0.458 119 A N 1.130 123.996 122.820 0.078 0.000 1.873 119 A HA -0.221 4.100 4.320 0.000 0.000 0.215 119 A C 2.049 179.660 177.584 0.044 0.000 1.186 119 A CA 1.642 53.776 52.037 0.162 0.000 0.616 119 A CB -0.557 18.594 19.000 0.251 0.000 0.823 119 A HN 0.395 nan 8.150 nan 0.000 0.442 120 E N -0.114 120.104 120.200 0.030 0.000 2.077 120 E HA -0.234 4.116 4.350 0.000 0.000 0.193 120 E C 2.085 178.662 176.600 -0.039 0.000 0.989 120 E CA 1.516 57.918 56.400 0.004 0.000 0.800 120 E CB -0.133 29.572 29.700 0.008 0.000 0.746 120 E HN 0.604 nan 8.360 nan 0.000 0.452 121 K N -0.279 120.090 120.400 -0.052 0.000 2.032 121 K HA -0.159 4.161 4.320 0.000 0.000 0.209 121 K C 2.026 178.554 176.600 -0.121 0.000 1.048 121 K CA 1.980 58.224 56.287 -0.071 0.000 0.927 121 K CB -0.187 32.276 32.500 -0.061 0.000 0.712 121 K HN 0.100 nan 8.250 nan 0.000 0.441 122 T N 0.718 115.147 114.554 -0.207 0.000 2.708 122 T HA -0.128 4.222 4.350 0.000 0.000 0.266 122 T C 1.776 176.306 174.700 -0.284 0.000 1.037 122 T CA 1.314 63.208 62.100 -0.344 0.000 1.146 122 T CB -0.227 68.186 68.868 -0.758 0.000 0.865 122 T HN 0.102 nan 8.240 nan 0.000 0.435 123 V N 1.378 121.165 119.914 -0.212 0.000 2.626 123 V HA -0.130 3.990 4.120 0.000 0.000 0.252 123 V C 2.483 178.547 176.094 -0.051 0.000 1.067 123 V CA 1.595 63.847 62.300 -0.079 0.000 1.081 123 V CB -0.422 31.415 31.823 0.023 0.000 0.686 123 V HN 0.384 nan 8.190 nan 0.000 0.468 124 R N -0.294 120.170 120.500 -0.060 0.000 2.090 124 R HA -0.042 4.299 4.340 0.000 0.000 0.228 124 R C 1.386 177.656 176.300 -0.050 0.000 1.110 124 R CA 0.724 56.795 56.100 -0.048 0.000 0.973 124 R CB -0.142 30.130 30.300 -0.047 0.000 0.869 124 R HN 0.512 nan 8.270 nan 0.000 0.440 128 K N 0.643 121.057 120.400 0.022 0.000 2.026 128 K HA -0.040 4.280 4.320 0.000 0.000 0.208 128 K C 1.739 178.388 176.600 0.082 0.000 1.048 128 K CA 1.954 58.258 56.287 0.030 0.000 0.929 128 K CB -0.293 32.203 32.500 -0.008 0.000 0.713 128 K HN 0.558 nan 8.250 nan 0.000 0.439 129 I N 0.648 121.245 120.570 0.044 0.000 2.208 129 I HA -0.209 3.961 4.170 0.000 0.000 0.245 129 I C 2.438 178.574 176.117 0.031 0.000 1.097 129 I CA 1.392 62.708 61.300 0.028 0.000 1.363 129 I CB -0.575 37.426 38.000 0.001 0.000 1.051 129 I HN 0.377 nan 8.210 nan 0.000 0.413 130 G N 0.335 109.168 108.800 0.055 0.000 2.442 130 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 130 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 130 G C 1.508 176.385 174.900 -0.038 0.000 1.141 130 G CA 0.529 45.635 45.100 0.009 0.000 0.763 130 G HN 0.226 nan 8.290 nan 0.000 0.554 131 F N 1.159 121.062 119.950 -0.078 0.000 2.259 131 F HA 0.199 4.727 4.527 0.001 0.000 0.298 131 F C 1.938 177.695 175.800 -0.071 0.000 1.088 131 F CA 0.212 58.181 58.000 -0.052 0.000 1.358 131 F CB -0.063 38.975 39.000 0.063 0.000 1.040 131 F HN 0.158 nan 8.300 nan 0.000 0.505 135 G N 1.337 110.024 108.800 -0.188 0.000 2.221 135 G HA2 -0.245 3.716 3.960 0.000 0.000 0.265 135 G HA3 -0.245 3.716 3.960 0.000 0.000 0.265 135 G C -0.517 174.513 174.900 0.218 0.000 1.041 135 G CA 0.514 45.626 45.100 0.021 0.000 0.807 135 G HN 0.100 nan 8.290 nan 0.000 0.502 136 W N 0.457 121.738 121.300 -0.032 0.000 2.449 136 W HA 0.569 5.228 4.660 -0.001 0.000 0.331 136 W C 0.621 177.268 176.519 0.213 0.000 1.119 136 W CA -1.782 55.564 57.345 0.002 0.000 1.240 136 W CB 0.638 29.938 29.460 -0.266 0.000 1.251 136 W HN 0.165 nan 8.180 nan 0.000 0.576 137 E N 2.343 122.778 120.200 0.391 0.000 2.257 137 E HA 0.118 4.468 4.350 0.000 0.000 0.278 137 E C -0.594 176.213 176.600 0.345 0.000 1.049 137 E CA -0.683 55.888 56.400 0.285 0.000 0.876 137 E CB 1.139 30.926 29.700 0.145 0.000 1.035 137 E HN 0.140 nan 8.360 nan 0.000 0.419 138 L N 3.661 125.009 121.223 0.208 0.000 2.290 138 L HA 0.080 4.420 4.340 0.000 0.000 0.284 138 L C 0.608 177.429 176.870 -0.081 0.000 1.078 138 L CA 0.421 55.204 54.840 -0.096 0.000 0.815 138 L CB 1.017 42.925 42.059 -0.253 0.000 1.162 138 L HN 0.473 nan 8.230 nan 0.000 0.435 139 D N 3.603 123.938 120.400 -0.108 0.000 2.146 139 D HA 0.057 4.698 4.640 0.000 0.000 0.209 139 D C 0.290 176.536 176.300 -0.090 0.000 0.973 139 D CA 1.176 55.138 54.000 -0.063 0.000 0.860 139 D CB 0.404 41.182 40.800 -0.037 0.000 1.015 139 D HN 0.668 nan 8.370 nan 0.000 0.465 140 R N -1.459 118.962 120.500 -0.131 0.000 2.752 140 R HA 0.508 4.848 4.340 0.000 0.000 0.277 140 R C -1.580 174.635 176.300 -0.142 0.000 1.024 140 R CA -0.827 55.205 56.100 -0.114 0.000 0.866 140 R CB 0.393 30.653 30.300 -0.066 0.000 1.278 140 R HN -0.006 nan 8.270 nan 0.000 0.473 141 I N 1.060 121.567 120.570 -0.104 0.000 2.466 141 I HA 0.337 4.507 4.170 0.000 0.000 0.289 141 I C -0.505 175.582 176.117 -0.050 0.000 1.026 141 I CA -0.920 60.326 61.300 -0.090 0.000 1.078 141 I CB 2.209 40.155 38.000 -0.091 0.000 1.249 141 I HN 0.451 nan 8.210 nan 0.000 0.429 142 E N 4.995 125.175 120.200 -0.033 0.000 2.191 142 E HA 0.586 4.936 4.350 0.000 0.000 0.278 142 E C -0.886 175.708 176.600 -0.010 0.000 0.972 142 E CA -0.286 56.104 56.400 -0.016 0.000 0.804 142 E CB 2.323 32.019 29.700 -0.006 0.000 1.110 142 E HN 0.698 nan 8.360 nan 0.000 0.394 143 S N 2.345 118.041 115.700 -0.006 0.000 2.638 143 S HA 0.786 5.257 4.470 0.000 0.000 0.274 143 S C -0.533 174.069 174.600 0.003 0.000 1.157 143 S CA -0.886 57.313 58.200 -0.001 0.000 0.826 143 S CB 1.842 65.039 63.200 -0.005 0.000 1.139 143 S HN 0.507 nan 8.310 nan 0.000 0.474 144 I N -0.100 120.473 120.570 0.006 0.000 2.842 144 I HA 0.746 4.916 4.170 0.000 0.000 0.297 144 I C -1.560 174.566 176.117 0.015 0.000 1.380 144 I CA -0.637 60.669 61.300 0.010 0.000 1.018 144 I CB 1.882 39.886 38.000 0.008 0.000 1.311 144 I HN 1.251 nan 8.210 nan 0.000 0.439 145 A N 5.262 128.096 122.820 0.023 0.000 2.594 145 A HA 0.875 5.195 4.320 0.000 0.000 0.291 145 A C -2.047 175.562 177.584 0.042 0.000 1.105 145 A CA -0.547 51.512 52.037 0.036 0.000 0.694 145 A CB 2.084 21.112 19.000 0.046 0.000 1.291 145 A HN 0.740 nan 8.150 nan 0.000 0.410 146 V N 0.447 120.394 119.914 0.055 0.000 3.012 146 V HA 0.716 4.836 4.120 0.000 0.000 0.307 146 V C -1.274 174.869 176.094 0.082 0.000 1.166 146 V CA -0.259 62.082 62.300 0.068 0.000 0.974 146 V CB 2.045 33.916 31.823 0.081 0.000 1.040 146 V HN 1.234 nan 8.190 nan 0.000 0.428 147 E N 4.002 124.255 120.200 0.088 0.000 2.299 147 E HA 0.709 5.059 4.350 0.000 0.000 0.265 147 E C -1.563 175.125 176.600 0.147 0.000 0.911 147 E CA -0.860 55.599 56.400 0.099 0.000 0.789 147 E CB 2.643 32.381 29.700 0.064 0.000 1.246 147 E HN 0.839 nan 8.360 nan 0.000 0.427 148 H N -0.157 118.932 119.070 0.032 0.000 2.954 148 H HA 0.326 4.882 4.556 0.000 0.000 0.361 148 H C -1.603 173.738 175.328 0.022 0.000 1.122 148 H CA -0.441 55.624 56.048 0.029 0.000 1.217 148 H CB 2.362 32.145 29.762 0.035 0.000 1.776 148 H HN 0.493 nan 8.280 nan 0.000 0.533 149 T N 5.102 119.383 114.554 -0.456 0.000 2.753 149 T HA 0.232 4.582 4.350 0.000 0.000 0.297 149 T C -0.291 174.206 174.700 -0.339 0.000 0.981 149 T CA -0.643 61.302 62.100 -0.257 0.000 0.956 149 T CB 0.476 69.238 68.868 -0.177 0.000 0.936 149 T HN 0.375 nan 8.240 nan 0.000 0.463 150 V N 4.770 124.667 119.914 -0.028 0.000 2.540 150 V HA 0.010 4.130 4.120 0.000 0.000 0.297 150 V C 1.368 177.479 176.094 0.029 0.000 1.024 150 V CA 0.538 62.899 62.300 0.101 0.000 1.105 150 V CB 0.206 32.103 31.823 0.124 0.000 0.938 150 V HN 0.915 nan 8.190 nan 0.000 0.482 151 E N 3.244 123.477 120.200 0.055 0.000 2.099 151 E HA -0.020 4.330 4.350 0.000 0.000 0.191 151 E C 1.429 178.051 176.600 0.036 0.000 0.962 151 E CA 0.544 56.960 56.400 0.026 0.000 0.826 151 E CB 0.355 30.070 29.700 0.025 0.000 0.788 151 E HN 0.596 nan 8.360 nan 0.000 0.461 152 K N -0.542 119.891 120.400 0.056 0.000 2.763 152 K HA 0.340 4.661 4.320 0.000 0.000 0.207 152 K C -0.837 175.792 176.600 0.047 0.000 1.532 152 K CA 0.164 56.475 56.287 0.041 0.000 1.059 152 K CB 0.886 33.405 32.500 0.032 0.000 1.854 152 K HN -0.019 nan 8.250 nan 0.000 0.497 153 L N 0.940 122.197 121.223 0.057 0.000 2.528 153 L HA 0.721 5.061 4.340 0.000 0.000 0.267 153 L C -1.136 175.760 176.870 0.044 0.000 0.961 153 L CA -0.552 54.315 54.840 0.045 0.000 0.866 153 L CB 1.854 43.927 42.059 0.023 0.000 1.248 153 L HN 0.330 nan 8.230 nan 0.000 0.404 154 G N 2.162 110.983 108.800 0.035 0.000 2.642 154 G HA2 0.630 4.590 3.960 0.000 0.000 0.293 154 G HA3 0.630 4.590 3.960 0.000 0.000 0.293 154 G C -2.050 172.754 174.900 -0.159 0.000 1.341 154 G CA -0.571 44.464 45.100 -0.107 0.000 0.916 154 G HN 0.674 nan 8.290 nan 0.000 0.474 155 C N 0.237 119.349 119.300 -0.313 0.000 2.609 155 C HA 0.889 5.349 4.460 0.000 0.000 0.313 155 C C 0.081 174.990 174.990 -0.135 0.000 1.175 155 C CA 0.023 58.964 59.018 -0.127 0.000 1.434 155 C CB 0.391 28.101 27.740 -0.049 0.000 2.005 155 C HN 1.265 nan 8.230 nan 0.000 0.471 156 A N 4.546 127.385 122.820 0.031 0.000 2.331 156 A HA 0.871 5.191 4.320 0.000 0.000 0.320 156 A C -1.225 176.492 177.584 0.222 0.000 1.138 156 A CA -0.354 51.740 52.037 0.096 0.000 0.790 156 A CB 0.806 19.863 19.000 0.095 0.000 1.206 156 A HN 1.286 nan 8.150 nan 0.000 0.470 157 F N 2.055 122.026 119.950 0.035 0.000 2.569 157 F HA 0.716 5.243 4.527 0.000 0.000 0.312 157 F C -0.334 175.495 175.800 0.049 0.000 1.109 157 F CA -0.254 57.778 58.000 0.053 0.000 0.919 157 F CB 1.830 40.814 39.000 -0.026 0.000 1.211 157 F HN 0.852 nan 8.300 nan 0.000 0.446 158 A N 4.150 126.583 122.820 -0.646 0.000 2.422 158 A HA 0.990 5.310 4.320 0.000 0.000 0.302 158 A C -1.659 175.506 177.584 -0.698 0.000 1.041 158 A CA -0.066 51.678 52.037 -0.488 0.000 0.708 158 A CB 1.329 20.227 19.000 -0.169 0.000 1.257 158 A HN 1.654 nan 8.150 nan 0.000 0.414 159 A N 0.486 123.041 122.820 -0.442 0.000 2.594 159 A HA 0.938 5.258 4.320 0.000 0.000 0.291 159 A C -0.561 176.999 177.584 -0.040 0.000 1.105 159 A CA -0.049 51.855 52.037 -0.222 0.000 0.694 159 A CB 1.376 20.276 19.000 -0.165 0.000 1.291 159 A HN 2.464 nan 8.150 nan 0.000 0.410 160 A N 0.462 123.299 122.820 0.027 0.000 2.409 160 A HA 0.719 5.040 4.320 0.000 0.000 0.300 160 A C 0.004 177.636 177.584 0.080 0.000 1.273 160 A CA 0.231 52.296 52.037 0.046 0.000 0.774 160 A CB 0.215 19.239 19.000 0.041 0.000 1.144 160 A HN 2.239 nan 8.150 nan 0.000 0.472 161 A N 3.403 126.271 122.820 0.081 0.000 2.276 161 A HA 0.640 4.960 4.320 0.000 0.000 0.300 161 A C -0.164 177.487 177.584 0.112 0.000 1.235 161 A CA -0.282 51.814 52.037 0.098 0.000 0.867 161 A CB 0.052 19.089 19.000 0.062 0.000 1.137 161 A HN 0.818 nan 8.150 nan 0.000 0.527 162 L N 3.214 124.517 121.223 0.133 0.000 2.305 162 L HA 0.430 4.770 4.340 0.000 0.000 0.281 162 L C 0.164 177.175 176.870 0.236 0.000 1.085 162 L CA -0.236 54.669 54.840 0.109 0.000 0.813 162 L CB 0.876 42.963 42.059 0.047 0.000 1.157 162 L HN 0.882 nan 8.230 nan 0.000 0.436 163 W N 2.584 123.772 121.300 -0.187 0.000 3.305 163 W HA 0.406 5.067 4.660 0.000 0.000 0.398 163 W C -1.690 174.566 176.519 -0.438 0.000 1.077 163 W CA -0.653 56.579 57.345 -0.188 0.000 1.137 163 W CB 1.929 31.402 29.460 0.021 0.000 1.501 163 W HN 0.163 nan 8.180 nan 0.000 0.612 164 Y N 2.067 122.042 120.300 -0.541 0.000 2.499 164 Y HA 0.606 5.157 4.550 0.000 0.000 0.347 164 Y C 0.110 175.914 175.900 -0.159 0.000 0.987 164 Y CA -0.702 57.162 58.100 -0.392 0.000 1.044 164 Y CB 2.545 40.652 38.460 -0.589 0.000 1.245 164 Y HN 0.187 nan 8.280 nan 0.000 0.461 165 K N 0.000 120.443 120.400 0.071 0.000 2.780 165 K HA 0.000 4.320 4.320 0.000 0.000 0.191 165 K CA 0.000 56.336 56.287 0.081 0.000 0.838 165 K CB 0.000 32.572 32.500 0.120 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543