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_B 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 0.000 176.160 176.117 0.072 0.000 1.063 54 I CA 0.000 61.348 61.300 0.080 0.000 1.566 54 I CB 0.000 38.046 38.000 0.077 0.000 1.214 57 P HA 0.106 nan 4.420 nan 0.000 0.265 57 P C 0.447 177.740 177.300 -0.012 0.000 1.187 57 P CA 0.624 63.716 63.100 -0.013 0.000 0.766 57 P CB 0.291 31.973 31.700 -0.031 0.000 0.820 58 E N -0.144 120.049 120.200 -0.013 0.000 3.547 58 E HA -0.292 4.067 4.350 0.015 0.000 0.300 58 E C -0.388 176.208 176.600 -0.007 0.000 0.857 58 E CA 0.681 57.074 56.400 -0.010 0.000 1.039 58 E CB -1.904 27.788 29.700 -0.013 0.000 1.524 58 E HN 0.463 nan 8.360 nan 0.000 0.457 59 A N 0.843 123.660 122.820 -0.006 0.000 2.386 59 A HA 0.409 4.737 4.320 0.015 0.000 0.248 59 A C 0.122 177.706 177.584 -0.000 0.000 1.082 59 A CA 0.495 52.526 52.037 -0.010 0.000 0.789 59 A CB 0.718 19.709 19.000 -0.015 0.000 1.025 59 A HN 0.405 nan 8.150 nan 0.000 0.490 60 E N 0.988 121.189 120.200 0.001 0.000 2.212 60 E HA 0.507 4.866 4.350 0.015 0.000 0.268 60 E C -1.169 175.440 176.600 0.014 0.000 0.902 60 E CA -0.595 55.810 56.400 0.009 0.000 0.779 60 E CB 1.086 30.791 29.700 0.010 0.000 1.172 60 E HN 0.592 nan 8.360 nan 0.000 0.409 61 I N 5.118 125.698 120.570 0.015 0.000 2.379 61 I HA 0.137 4.316 4.170 0.015 0.000 0.290 61 I C 0.012 176.142 176.117 0.022 0.000 1.063 61 I CA -0.330 60.982 61.300 0.019 0.000 1.351 61 I CB 0.505 38.514 38.000 0.014 0.000 1.410 61 I HN 0.276 nan 8.210 nan 0.000 0.505 62 V N 5.321 125.253 119.914 0.030 0.000 3.102 62 V HA 0.702 4.831 4.120 0.015 0.000 0.312 62 V C -2.416 173.699 176.094 0.035 0.000 1.135 62 V CA -1.750 60.569 62.300 0.033 0.000 1.022 62 V CB 1.340 33.188 31.823 0.043 0.000 1.056 62 V HN 0.568 nan 8.190 nan 0.000 0.436 63 P HA 0.278 nan 4.420 nan 0.000 0.271 63 P C -0.406 176.915 177.300 0.035 0.000 1.218 63 P CA -0.395 62.722 63.100 0.029 0.000 0.780 63 P CB 0.891 32.605 31.700 0.025 0.000 0.901 64 L N 4.704 125.944 121.223 0.028 0.000 2.706 64 L HA 0.013 4.362 4.340 0.015 0.000 0.282 64 L C -1.911 174.973 176.870 0.023 0.000 1.219 64 L CA -0.315 54.538 54.840 0.022 0.000 0.935 64 L CB -1.183 40.880 42.059 0.006 0.000 1.204 64 L HN 0.362 nan 8.230 nan 0.000 0.491 65 P HA 0.150 nan 4.420 nan 0.000 0.274 65 P C -1.285 176.019 177.300 0.008 0.000 1.256 65 P CA -0.652 62.484 63.100 0.061 0.000 0.795 65 P CB 0.387 32.183 31.700 0.159 0.000 1.038 66 K N 1.316 121.733 120.400 0.029 0.000 2.292 66 K HA 0.236 4.564 4.320 0.015 0.000 0.290 66 K C -0.696 175.891 176.600 -0.023 0.000 1.083 66 K CA -0.176 56.111 56.287 -0.000 0.000 0.918 66 K CB -0.580 31.934 32.500 0.023 0.000 1.089 66 K HN 0.357 nan 8.250 nan 0.000 0.473 67 L N 6.307 127.458 121.223 -0.120 0.000 2.312 67 L HA 0.369 4.717 4.340 0.015 0.000 0.281 67 L C -1.520 175.271 176.870 -0.133 0.000 1.070 67 L CA -2.039 52.658 54.840 -0.238 0.000 0.805 67 L CB 0.679 42.479 42.059 -0.432 0.000 1.174 67 L HN 0.602 nan 8.230 nan 0.000 0.434 71 A N 0.760 123.554 122.820 -0.044 0.000 2.483 71 A HA 0.613 4.941 4.320 0.015 0.000 0.238 71 A C 0.411 177.996 177.584 0.001 0.000 1.070 71 A CA 0.198 52.230 52.037 -0.010 0.000 0.770 71 A CB 0.129 19.045 19.000 -0.139 0.000 1.008 71 A HN 0.528 nan 8.150 nan 0.000 0.497 72 L N 2.999 124.298 121.223 0.126 0.000 2.302 72 L HA 0.265 4.614 4.340 0.015 0.000 0.285 72 L C -0.742 176.275 176.870 0.246 0.000 1.090 72 L CA -0.473 54.455 54.840 0.145 0.000 0.866 72 L CB 0.313 42.465 42.059 0.155 0.000 1.244 72 L HN 0.369 nan 8.230 nan 0.000 0.435 73 V N 4.701 124.690 119.914 0.125 0.000 2.364 73 V HA 0.264 4.393 4.120 0.015 0.000 0.272 73 V C -2.016 174.200 176.094 0.204 0.000 1.036 73 V CA -1.764 60.638 62.300 0.170 0.000 0.880 73 V CB 1.201 32.977 31.823 -0.078 0.000 0.991 73 V HN 0.527 nan 8.190 nan 0.000 0.460 74 P HA 0.214 nan 4.420 nan 0.000 0.266 74 P C -0.272 177.130 177.300 0.169 0.000 1.215 74 P CA 0.462 63.676 63.100 0.190 0.000 0.763 74 P CB 0.525 32.333 31.700 0.180 0.000 0.806 75 T N 2.072 116.728 114.554 0.169 0.000 2.952 75 T HA 0.678 5.037 4.350 0.015 0.000 0.305 75 T C -1.377 173.426 174.700 0.172 0.000 1.064 75 T CA -0.629 61.587 62.100 0.194 0.000 1.008 75 T CB 0.684 69.717 68.868 0.275 0.000 1.078 75 T HN 0.206 nan 8.240 nan 0.000 0.459 76 A N 4.225 127.117 122.820 0.120 0.000 2.276 76 A HA 0.803 5.132 4.320 0.015 0.000 0.316 76 A C -1.090 176.551 177.584 0.094 0.000 1.229 76 A CA -0.553 51.504 52.037 0.032 0.000 0.851 76 A CB 0.001 19.014 19.000 0.022 0.000 1.165 76 A HN 1.001 nan 8.150 nan 0.000 0.513 77 Y N -0.161 120.139 120.300 0.001 0.000 2.625 77 Y HA 0.815 5.376 4.550 0.018 0.000 0.338 77 Y C -0.076 175.814 175.900 -0.016 0.000 1.123 77 Y CA -1.148 56.898 58.100 -0.090 0.000 1.046 77 Y CB 0.936 39.333 38.460 -0.105 0.000 1.299 77 Y HN 0.833 nan 8.280 nan 0.000 0.464 78 G N 0.912 109.818 108.800 0.177 0.000 2.591 78 G HA2 0.601 4.570 3.960 0.015 0.000 0.306 78 G HA3 0.601 4.570 3.960 0.015 0.000 0.306 78 G C -2.228 172.834 174.900 0.270 0.000 1.334 78 G CA -0.987 44.212 45.100 0.164 0.000 0.981 78 G HN 1.150 nan 8.290 nan 0.000 0.491 79 Y N 0.114 120.500 120.300 0.145 0.000 2.609 79 Y HA 0.820 5.377 4.550 0.011 0.000 0.336 79 Y C -1.568 174.378 175.900 0.076 0.000 1.129 79 Y CA -1.675 56.523 58.100 0.163 0.000 1.040 79 Y CB 1.957 40.607 38.460 0.317 0.000 1.310 79 Y HN 0.682 nan 8.280 nan 0.000 0.460 80 I N 3.384 123.950 120.570 -0.006 0.000 2.692 80 I HA 0.623 4.802 4.170 0.015 0.000 0.293 80 I C -2.010 174.138 176.117 0.052 0.000 1.200 80 I CA -0.929 60.302 61.300 -0.115 0.000 1.036 80 I CB 1.771 39.703 38.000 -0.113 0.000 1.258 80 I HN 0.756 nan 8.210 nan 0.000 0.421 81 I N 5.969 126.563 120.570 0.040 0.000 2.509 81 I HA 0.517 4.696 4.170 0.015 0.000 0.293 81 I C -0.526 175.617 176.117 0.043 0.000 1.020 81 I CA -0.516 60.830 61.300 0.078 0.000 1.088 81 I CB 2.084 40.155 38.000 0.118 0.000 1.267 81 I HN 0.520 nan 8.210 nan 0.000 0.430 82 S N 2.651 118.383 115.700 0.054 0.000 2.541 82 S HA 0.410 4.889 4.470 0.015 0.000 0.280 82 S C -0.705 173.924 174.600 0.048 0.000 1.112 82 S CA -0.692 57.534 58.200 0.043 0.000 0.925 82 S CB 1.434 64.661 63.200 0.044 0.000 1.067 82 S HN 0.721 nan 8.310 nan 0.000 0.479 83 D N 2.104 122.525 120.400 0.035 0.000 2.462 83 D HA 0.191 4.840 4.640 0.015 0.000 0.221 83 D C -0.175 176.140 176.300 0.026 0.000 1.173 83 D CA -0.132 53.887 54.000 0.032 0.000 0.831 83 D CB 0.207 41.022 40.800 0.025 0.000 1.001 83 D HN 0.235 nan 8.370 nan 0.000 0.499 84 V N 1.713 121.642 119.914 0.026 0.000 2.348 84 V HA 0.320 4.448 4.120 0.015 0.000 0.270 84 V C -2.167 173.937 176.094 0.017 0.000 1.037 84 V CA -1.714 60.597 62.300 0.018 0.000 0.872 84 V CB 1.044 32.875 31.823 0.014 0.000 1.002 84 V HN -0.026 nan 8.190 nan 0.000 0.464 85 P HA 0.189 nan 4.420 nan 0.000 0.264 85 P C 1.093 178.392 177.300 -0.001 0.000 1.193 85 P CA 1.363 64.467 63.100 0.007 0.000 0.763 85 P CB 0.672 32.375 31.700 0.005 0.000 0.810 86 G N 1.771 110.564 108.800 -0.011 0.000 2.234 86 G HA2 -0.297 3.672 3.960 0.015 0.000 0.260 86 G HA3 -0.297 3.672 3.960 0.015 0.000 0.260 86 G C 0.265 175.156 174.900 -0.015 0.000 0.987 86 G CA 0.044 45.133 45.100 -0.018 0.000 0.625 86 G HN 0.625 nan 8.290 nan 0.000 0.532 87 E N 1.295 121.493 120.200 -0.004 0.000 2.344 87 E HA 0.459 4.818 4.350 0.015 0.000 0.270 87 E C -0.159 176.443 176.600 0.004 0.000 1.021 87 E CA 0.078 56.480 56.400 0.004 0.000 0.887 87 E CB 0.340 30.049 29.700 0.014 0.000 0.997 87 E HN 0.121 nan 8.360 nan 0.000 0.429 88 T N 5.934 120.492 114.554 0.006 0.000 2.771 88 T HA 0.390 4.749 4.350 0.015 0.000 0.291 88 T C -0.005 174.716 174.700 0.035 0.000 0.954 88 T CA -0.453 61.654 62.100 0.012 0.000 1.045 88 T CB 0.042 68.915 68.868 0.008 0.000 0.917 88 T HN 0.429 nan 8.240 nan 0.000 0.484 89 I N 0.602 121.208 120.570 0.060 0.000 2.646 89 I HA 0.902 5.081 4.170 0.015 0.000 0.299 89 I C -0.228 175.937 176.117 0.080 0.000 1.036 89 I CA -0.957 60.381 61.300 0.063 0.000 1.074 89 I CB 2.453 40.495 38.000 0.071 0.000 1.258 89 I HN 0.617 nan 8.210 nan 0.000 0.430 90 S N 3.118 118.853 115.700 0.060 0.000 2.618 90 S HA 0.970 5.449 4.470 0.015 0.000 0.277 90 S C -0.828 173.800 174.600 0.047 0.000 1.138 90 S CA -0.626 57.618 58.200 0.074 0.000 0.844 90 S CB 1.915 65.170 63.200 0.093 0.000 1.127 90 S HN 1.340 nan 8.310 nan 0.000 0.474 91 A N 0.235 123.092 122.820 0.062 0.000 2.515 91 A HA 1.015 5.343 4.320 0.015 0.000 0.298 91 A C -0.570 177.050 177.584 0.060 0.000 1.059 91 A CA -0.490 51.569 52.037 0.037 0.000 0.698 91 A CB 1.337 20.352 19.000 0.026 0.000 1.289 91 A HN 2.114 nan 8.150 nan 0.000 0.404 92 A N 1.166 124.032 122.820 0.076 0.000 2.587 92 A HA 0.818 5.146 4.320 0.015 0.000 0.293 92 A C -1.489 176.123 177.584 0.045 0.000 1.087 92 A CA -0.370 51.707 52.037 0.068 0.000 0.692 92 A CB 1.159 20.224 19.000 0.109 0.000 1.291 92 A HN 0.824 nan 8.150 nan 0.000 0.407 93 I N 1.413 121.993 120.570 0.016 0.000 2.686 93 I HA 0.572 4.750 4.170 0.015 0.000 0.295 93 I C -0.065 176.058 176.117 0.009 0.000 1.114 93 I CA -0.153 61.151 61.300 0.008 0.000 1.038 93 I CB 2.175 40.162 38.000 -0.021 0.000 1.238 93 I HN 0.915 nan 8.210 nan 0.000 0.420 94 S N 4.903 120.610 115.700 0.012 0.000 2.570 94 S HA 0.840 5.319 4.470 0.015 0.000 0.286 94 S C -1.143 173.461 174.600 0.007 0.000 1.099 94 S CA -0.640 57.560 58.200 0.001 0.000 0.913 94 S CB 2.466 65.661 63.200 -0.008 0.000 1.085 94 S HN 0.234 nan 8.310 nan 0.000 0.480 95 V N 1.706 121.618 119.914 -0.003 0.000 2.447 95 V HA 0.731 4.860 4.120 0.015 0.000 0.292 95 V C 0.247 176.324 176.094 -0.029 0.000 1.021 95 V CA -0.597 61.708 62.300 0.009 0.000 0.850 95 V CB 1.039 32.872 31.823 0.017 0.000 1.005 95 V HN 1.226 nan 8.190 nan 0.000 0.426 96 A N 6.652 129.449 122.820 -0.039 0.000 2.362 96 A HA 0.795 5.123 4.320 0.015 0.000 0.276 96 A C -0.370 177.115 177.584 -0.165 0.000 1.153 96 A CA -0.176 51.725 52.037 -0.227 0.000 0.813 96 A CB 0.110 18.872 19.000 -0.396 0.000 1.081 96 A HN 0.789 nan 8.150 nan 0.000 0.507 97 I N 5.149 125.590 120.570 -0.216 0.000 2.354 97 I HA 0.331 4.510 4.170 0.015 0.000 0.292 97 I C -2.040 174.063 176.117 -0.023 0.000 0.989 97 I CA -2.250 59.025 61.300 -0.042 0.000 1.188 97 I CB 2.297 40.278 38.000 -0.032 0.000 1.342 97 I HN 0.502 nan 8.210 nan 0.000 0.457 98 P HA 0.126 nan 4.420 nan 0.000 0.277 98 P C -0.161 177.211 177.300 0.120 0.000 1.240 98 P CA -0.499 62.809 63.100 0.345 0.000 0.798 98 P CB 1.701 33.561 31.700 0.265 0.000 0.979 99 K N 0.730 121.197 120.400 0.111 0.000 2.167 99 K HA -0.075 4.254 4.320 0.015 0.000 0.203 99 K C 0.541 177.139 176.600 -0.003 0.000 1.052 99 K CA 0.766 57.078 56.287 0.041 0.000 0.956 99 K CB -0.077 32.452 32.500 0.048 0.000 0.735 99 K HN 0.409 nan 8.250 nan 0.000 0.451 100 D N 0.990 121.366 120.400 -0.040 0.000 2.365 100 D HA 0.025 4.674 4.640 0.015 0.000 0.237 100 D C 0.276 176.504 176.300 -0.119 0.000 1.190 100 D CA -0.014 53.925 54.000 -0.103 0.000 0.867 100 D CB 1.027 41.717 40.800 -0.183 0.000 1.050 100 D HN -0.105 nan 8.370 nan 0.000 0.491 101 K N 1.630 121.983 120.400 -0.079 0.000 2.442 101 K HA -0.074 4.255 4.320 0.015 0.000 0.198 101 K C 1.600 178.146 176.600 -0.090 0.000 1.044 101 K CA 0.447 56.694 56.287 -0.067 0.000 0.948 101 K CB -0.314 32.161 32.500 -0.040 0.000 0.762 101 K HN 0.465 nan 8.250 nan 0.000 0.472 102 S N -0.300 115.327 115.700 -0.123 0.000 2.527 102 S HA 0.073 4.551 4.470 0.015 0.000 0.222 102 S C 1.039 175.526 174.600 -0.188 0.000 0.985 102 S CA -0.181 57.944 58.200 -0.126 0.000 0.921 102 S CB -0.198 62.933 63.200 -0.116 0.000 0.772 102 S HN 0.074 nan 8.310 nan 0.000 0.529 103 L N 1.679 122.725 121.223 -0.294 0.000 2.416 103 L HA 0.473 4.822 4.340 0.015 0.000 0.262 103 L C 0.847 177.565 176.870 -0.253 0.000 1.093 103 L CA -1.287 53.258 54.840 -0.492 0.000 0.801 103 L CB 0.825 42.255 42.059 -1.049 0.000 1.191 103 L HN 0.409 nan 8.230 nan 0.000 0.459 104 C N -0.826 118.377 119.300 -0.163 0.000 2.362 104 C HA 0.821 5.290 4.460 0.015 0.000 0.363 104 C C 0.657 175.791 174.990 0.239 0.000 1.220 104 C CA -0.726 58.337 59.018 0.075 0.000 2.379 104 C CB 0.407 28.235 27.740 0.147 0.000 2.351 104 C HN 0.826 nan 8.230 nan 0.000 0.582 105 G N 0.310 109.246 108.800 0.227 0.000 2.425 105 G HA2 0.550 4.519 3.960 0.015 0.000 0.302 105 G HA3 0.550 4.519 3.960 0.015 0.000 0.302 105 G C -1.307 173.778 174.900 0.308 0.000 1.159 105 G CA -0.507 44.774 45.100 0.303 0.000 0.865 105 G HN 0.957 nan 8.290 nan 0.000 0.515 106 L N 1.406 122.853 121.223 0.372 0.000 2.313 106 L HA 0.654 5.003 4.340 0.015 0.000 0.283 106 L C -0.247 176.712 176.870 0.150 0.000 1.013 106 L CA -0.652 54.347 54.840 0.266 0.000 0.816 106 L CB 1.105 43.380 42.059 0.360 0.000 1.236 106 L HN 0.440 nan 8.230 nan 0.000 0.419 110 Y N 1.382 121.670 120.300 -0.020 0.000 2.544 110 Y HA 0.460 5.019 4.550 0.015 0.000 0.342 110 Y C -1.823 174.066 175.900 -0.018 0.000 1.062 110 Y CA -0.398 57.690 58.100 -0.020 0.000 1.023 110 Y CB 1.850 40.300 38.460 -0.016 0.000 1.308 110 Y HN 0.730 nan 8.280 nan 0.000 0.457 111 E N 3.601 123.235 120.200 -0.944 0.000 2.372 111 E HA 0.738 5.097 4.350 0.015 0.000 0.279 111 E C -1.445 174.674 176.600 -0.801 0.000 0.946 111 E CA -0.755 55.280 56.400 -0.608 0.000 0.769 111 E CB 2.006 31.514 29.700 -0.320 0.000 1.230 111 E HN 1.039 nan 8.360 nan 0.000 0.442 112 G N 1.158 109.733 108.800 -0.375 0.000 2.356 112 G HA2 0.296 4.265 3.960 0.015 0.000 0.294 112 G HA3 0.296 4.265 3.960 0.015 0.000 0.294 112 G C -1.462 173.413 174.900 -0.042 0.000 1.423 112 G CA -1.014 43.963 45.100 -0.204 0.000 0.806 112 G HN 0.302 nan 8.290 nan 0.000 0.527 113 K N 0.554 120.948 120.400 -0.009 0.000 2.187 113 K HA 0.457 4.786 4.320 0.015 0.000 0.242 113 K C 0.055 176.680 176.600 0.042 0.000 1.179 113 K CA -0.177 56.120 56.287 0.016 0.000 1.097 113 K CB -0.429 32.076 32.500 0.008 0.000 1.634 113 K HN 0.737 nan 8.250 nan 0.000 0.335 114 C N -2.062 117.274 119.300 0.061 0.000 3.316 114 C HA 0.616 5.085 4.460 0.015 0.000 0.360 114 C C 0.291 175.320 174.990 0.065 0.000 1.560 114 C CA -1.204 57.856 59.018 0.071 0.000 1.229 114 C CB 1.007 28.813 27.740 0.111 0.000 1.823 114 C HN 0.557 nan 8.230 nan 0.000 0.440 115 S N 0.350 116.084 115.700 0.056 0.000 2.645 115 S HA 0.297 4.776 4.470 0.015 0.000 0.266 115 S C 0.859 175.494 174.600 0.058 0.000 1.258 115 S CA 0.182 58.410 58.200 0.046 0.000 0.990 115 S CB 0.940 64.158 63.200 0.029 0.000 0.967 115 S HN 1.136 nan 8.310 nan 0.000 0.556 116 K N 1.114 121.544 120.400 0.049 0.000 2.063 116 K HA -0.134 4.195 4.320 0.015 0.000 0.208 116 K C 1.858 178.481 176.600 0.038 0.000 1.048 116 K CA 1.447 57.765 56.287 0.051 0.000 0.928 116 K CB -0.291 32.235 32.500 0.042 0.000 0.713 116 K HN 0.667 nan 8.250 nan 0.000 0.442 117 K N 0.452 120.866 120.400 0.024 0.000 2.097 117 K HA -0.171 4.158 4.320 0.015 0.000 0.205 117 K C 2.160 178.759 176.600 -0.002 0.000 1.050 117 K CA 1.545 57.837 56.287 0.009 0.000 0.938 117 K CB -0.030 32.473 32.500 0.004 0.000 0.718 117 K HN 0.326 nan 8.250 nan 0.000 0.442 118 E N 0.671 120.875 120.200 0.006 0.000 2.107 118 E HA -0.145 4.214 4.350 0.015 0.000 0.191 118 E C 1.915 178.490 176.600 -0.043 0.000 0.982 118 E CA 0.824 57.215 56.400 -0.015 0.000 0.809 118 E CB 0.038 29.744 29.700 0.010 0.000 0.756 118 E HN 0.297 nan 8.360 nan 0.000 0.459 119 A N 1.158 124.002 122.820 0.039 0.000 1.873 119 A HA -0.224 4.104 4.320 0.015 0.000 0.215 119 A C 2.045 179.629 177.584 0.000 0.000 1.186 119 A CA 1.659 53.757 52.037 0.101 0.000 0.616 119 A CB -0.553 18.594 19.000 0.246 0.000 0.823 119 A HN 0.399 nan 8.150 nan 0.000 0.442 120 E N -0.156 120.049 120.200 0.007 0.000 2.110 120 E HA -0.237 4.122 4.350 0.015 0.000 0.193 120 E C 2.037 178.605 176.600 -0.053 0.000 0.988 120 E CA 1.510 57.903 56.400 -0.011 0.000 0.804 120 E CB -0.113 29.587 29.700 -0.001 0.000 0.745 120 E HN 0.630 nan 8.360 nan 0.000 0.458 121 K N -0.340 120.019 120.400 -0.069 0.000 2.097 121 K HA -0.105 4.223 4.320 0.015 0.000 0.205 121 K C 1.929 178.448 176.600 -0.136 0.000 1.050 121 K CA 1.823 58.059 56.287 -0.084 0.000 0.938 121 K CB -0.046 32.412 32.500 -0.070 0.000 0.718 121 K HN 0.036 nan 8.250 nan 0.000 0.442 122 T N 0.336 114.751 114.554 -0.232 0.000 2.770 122 T HA -0.108 4.251 4.350 0.015 0.000 0.263 122 T C 1.745 176.276 174.700 -0.282 0.000 1.039 122 T CA 1.222 63.104 62.100 -0.363 0.000 1.142 122 T CB -0.205 68.178 68.868 -0.808 0.000 0.868 122 T HN 0.083 nan 8.240 nan 0.000 0.435 123 V N 1.564 121.347 119.914 -0.219 0.000 2.490 123 V HA -0.154 3.974 4.120 0.015 0.000 0.250 123 V C 2.498 178.561 176.094 -0.051 0.000 1.061 123 V CA 1.668 63.925 62.300 -0.073 0.000 1.064 123 V CB -0.423 31.416 31.823 0.026 0.000 0.670 123 V HN 0.380 nan 8.190 nan 0.000 0.461 124 R N -0.338 120.124 120.500 -0.063 0.000 2.090 124 R HA -0.048 4.301 4.340 0.015 0.000 0.228 124 R C 1.388 177.655 176.300 -0.054 0.000 1.110 124 R CA 0.730 56.799 56.100 -0.053 0.000 0.973 124 R CB -0.145 30.124 30.300 -0.052 0.000 0.869 124 R HN 0.511 nan 8.270 nan 0.000 0.440 128 K N 1.196 121.596 120.400 0.000 0.000 2.009 128 K HA 0.017 4.346 4.320 0.015 0.000 0.210 128 K C 1.613 178.256 176.600 0.073 0.000 1.049 128 K CA 2.356 58.651 56.287 0.013 0.000 0.929 128 K CB -0.528 31.965 32.500 -0.012 0.000 0.714 128 K HN 0.558 nan 8.250 nan 0.000 0.440 129 I N 0.161 120.755 120.570 0.040 0.000 2.264 129 I HA -0.230 3.949 4.170 0.015 0.000 0.248 129 I C 2.314 178.453 176.117 0.037 0.000 1.111 129 I CA 1.466 62.783 61.300 0.029 0.000 1.382 129 I CB -0.715 37.288 38.000 0.005 0.000 1.060 129 I HN 0.452 nan 8.210 nan 0.000 0.418 130 G N 0.507 109.346 108.800 0.064 0.000 2.440 130 G HA2 -0.263 3.706 3.960 0.015 0.000 0.218 130 G HA3 -0.263 3.706 3.960 0.015 0.000 0.218 130 G C 1.510 176.419 174.900 0.014 0.000 1.154 130 G CA 0.539 45.662 45.100 0.038 0.000 0.767 130 G HN 0.207 nan 8.290 nan 0.000 0.552 131 F N 1.350 121.256 119.950 -0.075 0.000 2.186 131 F HA 0.159 4.694 4.527 0.014 0.000 0.299 131 F C 1.960 177.716 175.800 -0.074 0.000 1.090 131 F CA 0.318 58.288 58.000 -0.051 0.000 1.307 131 F CB -0.218 38.821 39.000 0.065 0.000 1.019 131 F HN 0.184 nan 8.300 nan 0.000 0.489 135 G N 1.196 109.861 108.800 -0.225 0.000 2.176 135 G HA2 -0.239 3.730 3.960 0.015 0.000 0.252 135 G HA3 -0.239 3.730 3.960 0.015 0.000 0.252 135 G C -0.519 174.479 174.900 0.163 0.000 1.024 135 G CA 0.456 45.546 45.100 -0.016 0.000 0.755 135 G HN 0.082 nan 8.290 nan 0.000 0.507 136 W N 0.503 121.742 121.300 -0.102 0.000 2.449 136 W HA 0.594 5.262 4.660 0.014 0.000 0.331 136 W C 0.635 177.233 176.519 0.131 0.000 1.119 136 W CA -1.740 55.543 57.345 -0.103 0.000 1.240 136 W CB 0.582 29.759 29.460 -0.471 0.000 1.251 136 W HN 0.188 nan 8.180 nan 0.000 0.576 137 E N 2.019 122.430 120.200 0.353 0.000 2.257 137 E HA 0.142 4.500 4.350 0.015 0.000 0.278 137 E C -0.587 176.254 176.600 0.402 0.000 1.049 137 E CA -0.639 55.934 56.400 0.288 0.000 0.876 137 E CB 0.916 30.705 29.700 0.149 0.000 1.035 137 E HN 0.120 nan 8.360 nan 0.000 0.419 138 L N 3.960 125.368 121.223 0.309 0.000 2.290 138 L HA 0.074 4.423 4.340 0.015 0.000 0.284 138 L C 0.768 177.632 176.870 -0.010 0.000 1.078 138 L CA 0.444 55.315 54.840 0.051 0.000 0.815 138 L CB 0.963 42.947 42.059 -0.125 0.000 1.162 138 L HN 0.556 nan 8.230 nan 0.000 0.435 139 D N 4.171 124.540 120.400 -0.052 0.000 2.214 139 D HA 0.012 4.660 4.640 0.015 0.000 0.217 139 D C 0.299 176.559 176.300 -0.067 0.000 0.973 139 D CA 0.807 54.786 54.000 -0.034 0.000 0.880 139 D CB 0.549 41.338 40.800 -0.017 0.000 1.031 139 D HN 0.720 nan 8.370 nan 0.000 0.468 140 R N -1.283 119.148 120.500 -0.114 0.000 2.780 140 R HA 0.489 4.838 4.340 0.015 0.000 0.280 140 R C -1.548 174.668 176.300 -0.139 0.000 1.016 140 R CA -0.751 55.287 56.100 -0.104 0.000 0.854 140 R CB 0.341 30.605 30.300 -0.061 0.000 1.293 140 R HN -0.073 nan 8.270 nan 0.000 0.483 141 I N 1.176 121.684 120.570 -0.104 0.000 2.466 141 I HA 0.346 4.525 4.170 0.015 0.000 0.289 141 I C -0.527 175.556 176.117 -0.057 0.000 1.026 141 I CA -0.973 60.268 61.300 -0.098 0.000 1.078 141 I CB 2.193 40.133 38.000 -0.099 0.000 1.249 141 I HN 0.466 nan 8.210 nan 0.000 0.429 142 E N 4.862 125.036 120.200 -0.043 0.000 2.191 142 E HA 0.653 5.012 4.350 0.015 0.000 0.274 142 E C -0.852 175.737 176.600 -0.018 0.000 0.948 142 E CA -0.350 56.035 56.400 -0.024 0.000 0.802 142 E CB 2.412 32.104 29.700 -0.015 0.000 1.137 142 E HN 0.697 nan 8.360 nan 0.000 0.397 143 S N 1.707 117.399 115.700 -0.012 0.000 2.625 143 S HA 0.749 5.228 4.470 0.015 0.000 0.271 143 S C -0.680 173.919 174.600 -0.002 0.000 1.161 143 S CA -0.905 57.290 58.200 -0.007 0.000 0.820 143 S CB 1.602 64.795 63.200 -0.011 0.000 1.137 143 S HN 0.507 nan 8.310 nan 0.000 0.470 144 I N 0.044 120.615 120.570 0.002 0.000 2.827 144 I HA 0.801 4.980 4.170 0.015 0.000 0.298 144 I C -1.442 174.682 176.117 0.011 0.000 1.235 144 I CA -0.738 60.565 61.300 0.006 0.000 1.021 144 I CB 1.927 39.929 38.000 0.003 0.000 1.259 144 I HN 1.264 nan 8.210 nan 0.000 0.427 145 A N 5.286 128.117 122.820 0.020 0.000 2.594 145 A HA 0.873 5.202 4.320 0.015 0.000 0.291 145 A C -1.999 175.609 177.584 0.040 0.000 1.105 145 A CA -0.551 51.506 52.037 0.033 0.000 0.694 145 A CB 2.077 21.101 19.000 0.040 0.000 1.291 145 A HN 0.743 nan 8.150 nan 0.000 0.410 146 V N 0.467 120.413 119.914 0.054 0.000 3.048 146 V HA 0.726 4.854 4.120 0.015 0.000 0.303 146 V C -1.490 174.654 176.094 0.084 0.000 1.214 146 V CA -0.231 62.110 62.300 0.068 0.000 0.984 146 V CB 2.127 33.996 31.823 0.077 0.000 1.054 146 V HN 1.266 nan 8.190 nan 0.000 0.430 147 E N 3.870 124.125 120.200 0.092 0.000 2.343 147 E HA 0.720 5.079 4.350 0.015 0.000 0.270 147 E C -1.619 175.072 176.600 0.152 0.000 0.895 147 E CA -0.883 55.578 56.400 0.103 0.000 0.767 147 E CB 2.579 32.319 29.700 0.068 0.000 1.248 147 E HN 0.815 nan 8.360 nan 0.000 0.440 148 H N 0.013 119.105 119.070 0.035 0.000 2.865 148 H HA 0.383 4.948 4.556 0.015 0.000 0.362 148 H C -1.498 173.845 175.328 0.025 0.000 1.114 148 H CA -0.476 55.590 56.048 0.031 0.000 1.208 148 H CB 2.429 32.213 29.762 0.038 0.000 1.727 148 H HN 0.505 nan 8.280 nan 0.000 0.534 149 T N 4.932 119.188 114.554 -0.497 0.000 2.770 149 T HA 0.230 4.589 4.350 0.015 0.000 0.297 149 T C -0.342 174.121 174.700 -0.395 0.000 0.997 149 T CA -0.640 61.280 62.100 -0.301 0.000 0.949 149 T CB 0.363 69.113 68.868 -0.197 0.000 0.941 149 T HN 0.377 nan 8.240 nan 0.000 0.457 150 V N 4.881 124.721 119.914 -0.124 0.000 2.493 150 V HA -0.001 4.128 4.120 0.015 0.000 0.292 150 V C 1.452 177.536 176.094 -0.017 0.000 1.016 150 V CA 0.559 62.864 62.300 0.008 0.000 1.097 150 V CB 0.135 32.001 31.823 0.071 0.000 0.947 150 V HN 0.913 nan 8.190 nan 0.000 0.479 151 E N 3.512 123.722 120.200 0.017 0.000 2.075 151 E HA -0.053 4.306 4.350 0.015 0.000 0.190 151 E C 1.745 178.360 176.600 0.024 0.000 0.969 151 E CA 0.858 57.264 56.400 0.010 0.000 0.815 151 E CB 0.393 30.107 29.700 0.023 0.000 0.776 151 E HN 0.702 nan 8.360 nan 0.000 0.457 152 K N -0.878 119.549 120.400 0.044 0.000 2.826 152 K HA 0.247 4.575 4.320 0.015 0.000 0.195 152 K C -0.605 176.021 176.600 0.044 0.000 1.516 152 K CA 0.007 56.315 56.287 0.035 0.000 1.213 152 K CB 1.175 33.691 32.500 0.028 0.000 1.762 152 K HN -0.017 nan 8.250 nan 0.000 0.583 153 L N 1.315 122.574 121.223 0.060 0.000 2.639 153 L HA 0.567 4.916 4.340 0.015 0.000 0.264 153 L C -1.443 175.471 176.870 0.074 0.000 0.948 153 L CA -0.627 54.246 54.840 0.056 0.000 0.912 153 L CB 1.930 44.009 42.059 0.033 0.000 1.294 153 L HN 0.304 nan 8.230 nan 0.000 0.412 154 G N 2.011 110.868 108.800 0.095 0.000 2.642 154 G HA2 0.639 4.608 3.960 0.015 0.000 0.293 154 G HA3 0.639 4.608 3.960 0.015 0.000 0.293 154 G C -2.025 172.875 174.900 0.000 0.000 1.341 154 G CA -0.582 44.550 45.100 0.052 0.000 0.916 154 G HN 0.647 nan 8.290 nan 0.000 0.474 155 C N 0.343 119.558 119.300 -0.141 0.000 2.609 155 C HA 0.878 5.347 4.460 0.015 0.000 0.313 155 C C 0.125 175.085 174.990 -0.051 0.000 1.175 155 C CA -0.005 58.994 59.018 -0.031 0.000 1.434 155 C CB 0.320 28.059 27.740 -0.002 0.000 2.005 155 C HN 1.252 nan 8.230 nan 0.000 0.471 156 A N 4.721 127.592 122.820 0.084 0.000 2.318 156 A HA 0.869 5.198 4.320 0.015 0.000 0.324 156 A C -1.172 176.553 177.584 0.235 0.000 1.170 156 A CA -0.362 51.749 52.037 0.124 0.000 0.810 156 A CB 0.741 19.812 19.000 0.119 0.000 1.198 156 A HN 1.340 nan 8.150 nan 0.000 0.484 157 F N 2.071 122.043 119.950 0.037 0.000 2.581 157 F HA 0.712 5.245 4.527 0.011 0.000 0.311 157 F C -0.351 175.477 175.800 0.047 0.000 1.113 157 F CA -0.278 57.755 58.000 0.055 0.000 0.935 157 F CB 1.762 40.748 39.000 -0.024 0.000 1.232 157 F HN 0.841 nan 8.300 nan 0.000 0.445 158 A N 4.127 126.560 122.820 -0.644 0.000 2.449 158 A HA 0.999 5.328 4.320 0.015 0.000 0.302 158 A C -1.641 175.519 177.584 -0.708 0.000 1.048 158 A CA -0.095 51.645 52.037 -0.494 0.000 0.708 158 A CB 1.371 20.268 19.000 -0.172 0.000 1.274 158 A HN 1.713 nan 8.150 nan 0.000 0.410 159 A N 0.403 122.953 122.820 -0.449 0.000 2.606 159 A HA 0.906 5.235 4.320 0.015 0.000 0.293 159 A C -0.592 176.961 177.584 -0.051 0.000 1.082 159 A CA 0.005 51.898 52.037 -0.241 0.000 0.685 159 A CB 1.322 20.192 19.000 -0.218 0.000 1.284 159 A HN 2.454 nan 8.150 nan 0.000 0.408 160 A N 0.649 123.479 122.820 0.017 0.000 2.360 160 A HA 0.724 5.053 4.320 0.015 0.000 0.309 160 A C 0.085 177.712 177.584 0.072 0.000 1.311 160 A CA 0.229 52.288 52.037 0.038 0.000 0.805 160 A CB 0.145 19.165 19.000 0.033 0.000 1.144 160 A HN 2.252 nan 8.150 nan 0.000 0.486 161 A N 2.674 125.539 122.820 0.075 0.000 2.289 161 A HA 0.642 4.971 4.320 0.015 0.000 0.298 161 A C -0.537 177.108 177.584 0.102 0.000 1.208 161 A CA -0.255 51.837 52.037 0.093 0.000 0.845 161 A CB -0.002 19.037 19.000 0.065 0.000 1.125 161 A HN 0.705 nan 8.150 nan 0.000 0.517 162 L N 3.122 124.420 121.223 0.124 0.000 2.289 162 L HA 0.529 4.878 4.340 0.015 0.000 0.285 162 L C 0.111 177.108 176.870 0.212 0.000 1.049 162 L CA 0.205 55.101 54.840 0.093 0.000 0.804 162 L CB 0.632 42.712 42.059 0.034 0.000 1.195 162 L HN 0.889 nan 8.230 nan 0.000 0.428 163 W N 2.904 124.077 121.300 -0.212 0.000 3.163 163 W HA 0.428 5.094 4.660 0.009 0.000 0.395 163 W C -1.580 174.656 176.519 -0.471 0.000 1.100 163 W CA -0.736 56.480 57.345 -0.213 0.000 1.134 163 W CB 1.607 31.077 29.460 0.016 0.000 1.496 163 W HN 0.206 nan 8.180 nan 0.000 0.605 164 Y N 2.528 122.480 120.300 -0.581 0.000 2.350 164 Y HA 0.312 4.868 4.550 0.011 0.000 0.338 164 Y C 0.388 176.167 175.900 -0.202 0.000 0.961 164 Y CA -0.874 56.972 58.100 -0.423 0.000 1.100 164 Y CB 1.951 40.043 38.460 -0.613 0.000 1.179 164 Y HN 0.037 nan 8.280 nan 0.000 0.454 165 K N 0.000 120.424 120.400 0.039 0.000 2.780 165 K HA 0.000 4.329 4.320 0.015 0.000 0.191 165 K CA 0.000 56.325 56.287 0.064 0.000 0.838 165 K CB 0.000 32.527 32.500 0.045 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543