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 3bbo_1_W DATA FIRST_RESID 63 DATA SEQUENCE KLHKRHVKVG DTVKVISGGE KGKIGEISKI HKHNSTVIIK DLNFKTKHVK DATA SEQUENCE SKEEGEQGQI IKIEAAIHSS NVMLILKEQE VADRVGHKIL EDVRKVRYLI DATA SEQUENCE KTGEIVDTPD 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 63 K HA 0.000 nan 4.320 nan 0.000 0.191 63 K C 0.000 176.642 176.600 0.071 0.000 0.988 63 K CA 0.000 56.329 56.287 0.070 0.000 0.838 63 K CB 0.000 32.528 32.500 0.047 0.000 1.064 64 L N 3.096 124.357 121.223 0.064 0.000 2.638 64 L HA 0.133 4.473 4.340 0.000 0.000 0.273 64 L C 0.374 177.335 176.870 0.152 0.000 1.147 64 L CA 1.225 56.116 54.840 0.085 0.000 0.941 64 L CB -1.674 40.426 42.059 0.068 0.000 1.251 64 L HN 0.756 nan 8.230 nan 0.000 0.479 65 H N 1.723 120.801 119.070 0.014 0.000 2.983 65 H HA -0.221 4.335 4.556 0.000 0.000 0.327 65 H C 1.374 176.712 175.328 0.016 0.000 1.031 65 H CA 0.553 56.608 56.048 0.011 0.000 1.053 65 H CB 0.156 29.926 29.762 0.013 0.000 1.609 65 H HN 0.795 nan 8.280 nan 0.000 0.369 66 K N 3.202 123.700 120.400 0.165 0.000 2.147 66 K HA -0.087 4.233 4.320 0.000 0.000 0.205 66 K C 1.131 177.727 176.600 -0.006 0.000 1.049 66 K CA 1.165 57.493 56.287 0.068 0.000 0.936 66 K CB 0.226 32.786 32.500 0.101 0.000 0.722 66 K HN 0.518 nan 8.250 nan 0.000 0.446 67 R N -0.707 119.825 120.500 0.052 0.000 2.828 67 R HA 0.073 4.413 4.340 0.000 0.000 0.270 67 R C 0.514 176.585 176.300 -0.381 0.000 1.244 67 R CA 0.588 56.618 56.100 -0.117 0.000 1.143 67 R CB 0.214 30.569 30.300 0.091 0.000 1.128 67 R HN 0.457 nan 8.270 nan 0.000 0.587 68 H N -3.455 115.519 119.070 -0.159 0.000 4.070 68 H HA 0.242 4.798 4.556 0.000 0.000 0.383 68 H C 0.277 175.590 175.328 -0.025 0.000 1.444 68 H CA -0.253 55.671 56.048 -0.207 0.000 1.063 68 H CB -0.518 29.156 29.762 -0.147 0.000 1.398 68 H HN 0.262 nan 8.280 nan 0.000 0.826 69 V N -0.401 119.784 119.914 0.451 0.000 4.875 69 V HA 0.269 4.389 4.120 0.000 0.000 0.260 69 V C 0.189 176.443 176.094 0.267 0.000 1.090 69 V CA -0.541 61.920 62.300 0.269 0.000 0.710 69 V CB -0.832 31.073 31.823 0.136 0.000 1.136 69 V HN 0.678 nan 8.190 nan 0.000 0.336 70 K N -0.121 120.385 120.400 0.178 0.000 2.552 70 K HA 0.163 4.483 4.320 0.000 0.000 0.276 70 K C 0.434 177.125 176.600 0.152 0.000 0.960 70 K CA 1.052 57.414 56.287 0.124 0.000 0.961 70 K CB -0.069 32.482 32.500 0.085 0.000 0.902 70 K HN 0.468 nan 8.250 nan 0.000 0.515 71 V N -0.203 119.758 119.914 0.078 0.000 3.945 71 V HA 0.313 4.433 4.120 0.000 0.000 0.196 71 V C 0.744 176.870 176.094 0.053 0.000 1.110 71 V CA 0.658 62.988 62.300 0.050 0.000 1.411 71 V CB 0.179 32.005 31.823 0.005 0.000 1.707 71 V HN 0.813 nan 8.190 nan 0.000 0.477 72 G N 1.609 110.428 108.800 0.032 0.000 3.039 72 G HA2 0.632 4.593 3.960 0.000 0.000 0.329 72 G HA3 0.632 4.593 3.960 0.000 0.000 0.329 72 G C -1.411 173.503 174.900 0.024 0.000 1.361 72 G CA 0.127 45.243 45.100 0.028 0.000 1.088 72 G HN 0.687 nan 8.290 nan 0.000 0.501 73 D N -0.561 119.855 120.400 0.027 0.000 2.792 73 D HA 0.410 5.050 4.640 0.000 0.000 0.335 73 D C -0.102 176.210 176.300 0.021 0.000 1.353 73 D CA -0.601 53.411 54.000 0.021 0.000 0.839 73 D CB 0.135 40.948 40.800 0.021 0.000 1.396 73 D HN 0.240 nan 8.370 nan 0.000 0.479 74 T N -1.129 113.435 114.554 0.017 0.000 2.794 74 T HA 0.552 4.902 4.350 0.000 0.000 0.296 74 T C 0.424 175.133 174.700 0.015 0.000 0.949 74 T CA -0.344 61.765 62.100 0.015 0.000 1.101 74 T CB 0.348 69.224 68.868 0.013 0.000 0.905 74 T HN 1.119 nan 8.240 nan 0.000 0.516 75 V N 0.153 120.076 119.914 0.014 0.000 3.049 75 V HA 0.730 4.850 4.120 0.000 0.000 0.309 75 V C -0.775 175.324 176.094 0.009 0.000 1.148 75 V CA -1.446 60.861 62.300 0.012 0.000 0.990 75 V CB 1.895 33.727 31.823 0.014 0.000 1.039 75 V HN 0.927 nan 8.190 nan 0.000 0.430 76 K N 1.506 121.909 120.400 0.006 0.000 2.123 76 K HA 0.819 5.140 4.320 0.000 0.000 0.248 76 K C -1.214 175.387 176.600 0.001 0.000 0.969 76 K CA -0.826 55.463 56.287 0.004 0.000 0.882 76 K CB 2.270 34.772 32.500 0.003 0.000 1.080 76 K HN 0.595 nan 8.250 nan 0.000 0.441 77 V N 2.939 122.853 119.914 -0.000 0.000 2.459 77 V HA 0.397 4.517 4.120 0.000 0.000 0.295 77 V C -0.364 175.726 176.094 -0.006 0.000 1.029 77 V CA -0.745 61.553 62.300 -0.003 0.000 0.874 77 V CB 1.361 33.182 31.823 -0.002 0.000 0.985 77 V HN 0.685 nan 8.190 nan 0.000 0.438 78 I N 4.893 125.457 120.570 -0.010 0.000 2.563 78 I HA 0.421 4.591 4.170 0.000 0.000 0.276 78 I C 0.437 176.543 176.117 -0.019 0.000 1.074 78 I CA 0.224 61.517 61.300 -0.013 0.000 1.124 78 I CB 1.158 39.150 38.000 -0.013 0.000 1.225 78 I HN 0.753 nan 8.210 nan 0.000 0.482 79 S N 3.260 118.949 115.700 -0.019 0.000 2.648 79 S HA 0.511 4.981 4.470 0.000 0.000 0.270 79 S C 0.344 174.930 174.600 -0.023 0.000 1.034 79 S CA 0.097 58.283 58.200 -0.024 0.000 1.376 79 S CB 0.517 63.703 63.200 -0.024 0.000 1.227 79 S HN 1.311 nan 8.310 nan 0.000 0.676 80 G N -0.324 108.464 108.800 -0.019 0.000 2.742 80 G HA2 0.454 4.414 3.960 0.000 0.000 0.686 80 G HA3 0.454 4.414 3.960 0.000 0.000 0.686 80 G C 0.772 175.660 174.900 -0.020 0.000 1.220 80 G CA 0.228 45.316 45.100 -0.020 0.000 0.783 80 G HN 1.725 nan 8.290 nan 0.000 0.646 81 G N 0.539 109.328 108.800 -0.019 0.000 2.550 81 G HA2 -0.243 3.718 3.960 0.000 0.000 0.233 81 G HA3 -0.243 3.718 3.960 0.000 0.000 0.233 81 G C 0.894 175.787 174.900 -0.011 0.000 1.170 81 G CA 1.417 46.505 45.100 -0.019 0.000 0.693 81 G HN 1.600 nan 8.290 nan 0.000 0.512 82 E N 0.528 120.723 120.200 -0.009 0.000 2.526 82 E HA 0.286 4.636 4.350 0.000 0.000 0.208 82 E C 0.747 177.345 176.600 -0.003 0.000 0.997 82 E CA 0.069 56.468 56.400 -0.003 0.000 0.961 82 E CB 0.608 30.307 29.700 -0.001 0.000 1.030 82 E HN 0.561 nan 8.360 nan 0.000 0.483 83 K N 0.738 121.134 120.400 -0.006 0.000 2.412 83 K HA 0.257 4.577 4.320 0.000 0.000 0.284 83 K C 0.443 177.042 176.600 -0.003 0.000 1.046 83 K CA 0.908 57.192 56.287 -0.005 0.000 0.999 83 K CB -0.000 32.495 32.500 -0.008 0.000 0.941 83 K HN 0.245 nan 8.250 nan 0.000 0.474 84 G N 3.521 112.321 108.800 -0.001 0.000 2.141 84 G HA2 -0.169 3.791 3.960 0.000 0.000 0.164 84 G HA3 -0.169 3.791 3.960 0.000 0.000 0.164 84 G C -0.739 174.163 174.900 0.003 0.000 1.009 84 G CA -0.357 44.744 45.100 0.001 0.000 0.677 84 G HN 0.572 nan 8.290 nan 0.000 0.508 85 K N 0.224 120.626 120.400 0.003 0.000 2.501 85 K HA 0.665 4.985 4.320 0.000 0.000 0.252 85 K C 0.742 177.345 176.600 0.005 0.000 0.934 85 K CA -0.891 55.399 56.287 0.005 0.000 0.797 85 K CB 2.358 34.861 32.500 0.006 0.000 1.270 85 K HN 0.352 nan 8.250 nan 0.000 0.431 86 I N -1.830 118.744 120.570 0.006 0.000 3.932 86 I HA 0.834 5.004 4.170 0.000 0.000 0.256 86 I C 0.235 176.356 176.117 0.008 0.000 1.408 86 I CA -0.755 60.549 61.300 0.007 0.000 0.882 86 I CB 1.288 39.292 38.000 0.007 0.000 1.657 86 I HN 0.618 nan 8.210 nan 0.000 0.733 87 G N 0.205 109.010 108.800 0.009 0.000 2.384 87 G HA2 0.233 4.193 3.960 0.000 0.000 0.300 87 G HA3 0.233 4.193 3.960 0.000 0.000 0.300 87 G C -1.017 173.889 174.900 0.011 0.000 1.582 87 G CA -0.596 44.510 45.100 0.009 0.000 0.875 87 G HN 0.617 nan 8.290 nan 0.000 0.628 88 E N -0.123 120.084 120.200 0.011 0.000 4.505 88 E HA 0.211 4.561 4.350 0.000 0.000 0.553 88 E C 1.506 178.115 176.600 0.014 0.000 1.022 88 E CA -0.150 56.257 56.400 0.012 0.000 3.619 88 E CB -0.018 29.688 29.700 0.010 0.000 2.034 88 E HN 0.811 nan 8.360 nan 0.000 0.479 89 I N -0.147 120.432 120.570 0.015 0.000 2.775 89 I HA -0.067 4.103 4.170 0.000 0.000 0.290 89 I C 0.692 176.821 176.117 0.020 0.000 1.203 89 I CA 0.313 61.624 61.300 0.018 0.000 1.433 89 I CB 0.296 38.306 38.000 0.017 0.000 1.354 89 I HN 0.154 nan 8.210 nan 0.000 0.579 90 S N 3.495 119.211 115.700 0.026 0.000 2.574 90 S HA 0.179 4.650 4.470 0.000 0.000 0.242 90 S C 0.346 174.967 174.600 0.036 0.000 0.982 90 S CA -0.681 57.535 58.200 0.026 0.000 0.977 90 S CB -0.115 63.100 63.200 0.025 0.000 0.814 90 S HN 0.721 nan 8.310 nan 0.000 0.464 91 K N 1.658 122.080 120.400 0.037 0.000 3.490 91 K HA -0.186 4.134 4.320 0.000 0.000 0.273 91 K C 0.140 176.783 176.600 0.072 0.000 0.916 91 K CA 0.313 56.627 56.287 0.045 0.000 0.718 91 K CB -2.182 30.342 32.500 0.041 0.000 1.477 91 K HN 0.850 nan 8.250 nan 0.000 0.452 92 I N 0.895 121.512 120.570 0.079 0.000 3.075 92 I HA -0.240 3.930 4.170 0.000 0.000 0.320 92 I C 1.694 177.899 176.117 0.148 0.000 1.211 92 I CA 0.492 61.867 61.300 0.125 0.000 1.463 92 I CB 0.431 38.503 38.000 0.121 0.000 1.308 92 I HN 0.396 nan 8.210 nan 0.000 0.553 93 H N 7.880 127.000 119.070 0.084 0.000 2.849 93 H HA 0.276 4.832 4.556 0.000 0.000 0.178 93 H C 0.693 176.060 175.328 0.064 0.000 1.509 93 H CA 1.244 57.328 56.048 0.060 0.000 1.586 93 H CB 0.508 30.294 29.762 0.040 0.000 1.446 93 H HN 0.638 nan 8.280 nan 0.000 0.793 94 K N -2.103 118.165 120.400 -0.220 0.000 3.172 94 K HA -0.061 4.259 4.320 0.000 0.000 0.237 94 K C 1.953 178.548 176.600 -0.008 0.000 2.324 94 K CA 0.483 56.679 56.287 -0.152 0.000 1.521 94 K CB -0.084 32.280 32.500 -0.226 0.000 2.603 94 K HN 0.502 nan 8.250 nan 0.000 0.537 95 H N 2.080 121.064 119.070 -0.143 0.000 2.276 95 H HA 0.247 4.803 4.556 0.000 0.000 0.307 95 H C 1.527 176.943 175.328 0.147 0.000 1.061 95 H CA 2.406 58.467 56.048 0.021 0.000 1.336 95 H CB -0.091 29.682 29.762 0.018 0.000 1.396 95 H HN 0.304 nan 8.280 nan 0.000 0.503 96 N N 0.467 119.336 118.700 0.282 0.000 2.512 96 N HA -0.072 4.668 4.740 0.000 0.000 0.183 96 N C -0.362 175.142 175.510 -0.011 0.000 1.073 96 N CA 1.050 54.121 53.050 0.035 0.000 0.911 96 N CB 0.047 38.517 38.487 -0.028 0.000 0.964 96 N HN 0.225 nan 8.380 nan 0.000 0.447 97 S N 0.135 115.971 115.700 0.227 0.000 3.625 97 S HA -0.118 4.352 4.470 0.000 0.000 0.426 97 S C -0.188 174.308 174.600 -0.173 0.000 0.884 97 S CA 0.707 58.958 58.200 0.086 0.000 1.322 97 S CB -1.677 61.509 63.200 -0.023 0.000 0.905 97 S HN 0.610 nan 8.310 nan 0.000 0.586 98 T N -1.813 112.683 114.554 -0.096 0.000 2.985 98 T HA 0.645 4.995 4.350 0.000 0.000 0.315 98 T C 0.520 175.173 174.700 -0.078 0.000 1.001 98 T CA -0.357 61.622 62.100 -0.202 0.000 1.016 98 T CB 0.961 69.640 68.868 -0.315 0.000 0.993 98 T HN 0.769 nan 8.240 nan 0.000 0.454 99 V N 2.073 121.961 119.914 -0.044 0.000 3.923 99 V HA 0.603 4.723 4.120 0.000 0.000 0.264 99 V C 1.096 177.184 176.094 -0.010 0.000 0.897 99 V CA 0.052 62.356 62.300 0.006 0.000 0.882 99 V CB 0.104 31.930 31.823 0.005 0.000 1.206 99 V HN 0.851 nan 8.190 nan 0.000 0.396 100 I N -0.576 119.997 120.570 0.004 0.000 4.967 100 I HA 0.241 4.411 4.170 0.000 0.000 0.361 100 I C 0.807 176.927 176.117 0.004 0.000 1.230 100 I CA 0.451 61.751 61.300 -0.000 0.000 1.420 100 I CB 0.231 38.234 38.000 0.005 0.000 1.716 100 I HN 0.921 nan 8.210 nan 0.000 0.578 101 I N 0.325 120.900 120.570 0.008 0.000 4.901 101 I HA -0.408 3.762 4.170 0.000 0.000 0.039 101 I C 0.658 176.780 176.117 0.009 0.000 0.640 101 I CA 1.814 63.120 61.300 0.009 0.000 0.242 101 I CB -1.463 36.541 38.000 0.007 0.000 0.356 101 I HN 0.447 nan 8.210 nan 0.000 0.174 102 K N -0.324 120.082 120.400 0.010 0.000 2.614 102 K HA 0.274 4.594 4.320 0.000 0.000 0.190 102 K C 0.377 176.985 176.600 0.013 0.000 1.255 102 K CA 0.741 57.034 56.287 0.011 0.000 1.099 102 K CB 0.050 32.556 32.500 0.009 0.000 1.023 102 K HN 0.650 nan 8.250 nan 0.000 0.576 103 D N 0.405 120.812 120.400 0.013 0.000 2.096 103 D HA -0.080 4.560 4.640 0.000 0.000 0.207 103 D C 0.095 176.408 176.300 0.022 0.000 0.976 103 D CA 0.623 54.631 54.000 0.014 0.000 0.875 103 D CB 0.140 40.946 40.800 0.009 0.000 1.009 103 D HN 0.063 nan 8.370 nan 0.000 0.449 104 L N 1.773 123.011 121.223 0.025 0.000 2.385 104 L HA 0.194 4.534 4.340 0.000 0.000 0.281 104 L C -0.836 176.070 176.870 0.061 0.000 1.106 104 L CA 0.299 55.166 54.840 0.044 0.000 0.856 104 L CB -0.216 41.864 42.059 0.035 0.000 1.186 104 L HN 0.038 nan 8.230 nan 0.000 0.453 105 N N 5.285 124.032 118.700 0.077 0.000 2.598 105 N HA 0.125 4.865 4.740 0.000 0.000 0.309 105 N C -0.486 175.083 175.510 0.099 0.000 1.645 105 N CA -0.390 52.699 53.050 0.065 0.000 0.936 105 N CB 0.103 38.609 38.487 0.032 0.000 1.323 105 N HN 0.424 nan 8.380 nan 0.000 0.497 106 F N 2.846 122.789 119.950 -0.013 0.000 2.563 106 F HA 0.172 4.699 4.527 0.000 0.000 0.363 106 F C 0.453 176.247 175.800 -0.011 0.000 1.123 106 F CA -0.301 57.693 58.000 -0.010 0.000 1.307 106 F CB 0.574 39.568 39.000 -0.010 0.000 1.115 106 F HN 0.015 nan 8.300 nan 0.000 0.592 107 K N 4.334 124.216 120.400 -0.864 0.000 2.427 107 K HA 0.517 4.837 4.320 0.000 0.000 0.252 107 K C -1.137 174.928 176.600 -0.892 0.000 0.931 107 K CA -0.619 55.266 56.287 -0.670 0.000 0.793 107 K CB 1.492 33.809 32.500 -0.305 0.000 1.211 107 K HN 0.706 nan 8.250 nan 0.000 0.426 108 T N 0.476 114.709 114.554 -0.534 0.000 2.633 108 T HA 0.444 4.794 4.350 0.000 0.000 0.262 108 T C -0.934 173.696 174.700 -0.117 0.000 0.920 108 T CA -0.495 61.416 62.100 -0.315 0.000 1.062 108 T CB 0.778 69.544 68.868 -0.170 0.000 1.390 108 T HN 0.480 nan 8.240 nan 0.000 0.549 109 K N 2.202 122.579 120.400 -0.039 0.000 2.518 109 K HA 0.277 4.597 4.320 0.000 0.000 0.244 109 K C -0.591 176.027 176.600 0.030 0.000 1.232 109 K CA -0.233 56.050 56.287 -0.007 0.000 1.189 109 K CB -0.827 31.668 32.500 -0.008 0.000 1.737 109 K HN 0.468 nan 8.250 nan 0.000 0.333 110 H N 0.799 119.838 119.070 -0.052 0.000 3.191 110 H HA 0.040 4.596 4.556 0.000 0.000 0.261 110 H C 0.296 175.610 175.328 -0.024 0.000 1.013 110 H CA 0.147 56.175 56.048 -0.034 0.000 1.457 110 H CB 0.178 29.917 29.762 -0.039 0.000 1.535 110 H HN 0.172 nan 8.280 nan 0.000 0.518 111 V N 4.542 124.264 119.914 -0.320 0.000 3.382 111 V HA 0.105 4.225 4.120 0.000 0.000 0.296 111 V C 0.745 176.666 176.094 -0.288 0.000 1.529 111 V CA -0.004 62.130 62.300 -0.276 0.000 1.048 111 V CB -0.606 31.144 31.823 -0.122 0.000 0.878 111 V HN 0.895 nan 8.190 nan 0.000 0.442 112 K N 0.100 120.301 120.400 -0.331 0.000 1.462 112 K HA -0.297 4.023 4.320 0.000 0.000 0.669 112 K C 1.304 177.852 176.600 -0.086 0.000 1.902 112 K CA 0.795 56.976 56.287 -0.176 0.000 1.050 112 K CB -1.502 30.893 32.500 -0.175 0.000 1.861 112 K HN 0.217 nan 8.250 nan 0.000 0.563 113 S N 0.635 116.304 115.700 -0.051 0.000 2.349 113 S HA -0.109 4.361 4.470 0.000 0.000 0.216 113 S C 0.687 175.265 174.600 -0.036 0.000 1.033 113 S CA 1.700 59.882 58.200 -0.030 0.000 1.021 113 S CB 0.036 63.226 63.200 -0.017 0.000 0.968 113 S HN 0.354 nan 8.310 nan 0.000 0.426 114 K N 0.545 120.922 120.400 -0.038 0.000 2.095 114 K HA 0.244 4.564 4.320 0.000 0.000 0.252 114 K C 0.542 177.114 176.600 -0.047 0.000 0.977 114 K CA -0.239 56.027 56.287 -0.035 0.000 0.900 114 K CB 1.136 33.620 32.500 -0.025 0.000 1.060 114 K HN 0.325 nan 8.250 nan 0.000 0.449 115 E N 1.572 121.749 120.200 -0.040 0.000 2.514 115 E HA 0.013 4.363 4.350 0.000 0.000 0.215 115 E C -0.834 175.747 176.600 -0.032 0.000 0.946 115 E CA 0.016 56.389 56.400 -0.044 0.000 1.038 115 E CB 0.481 30.158 29.700 -0.040 0.000 1.069 115 E HN 0.605 nan 8.360 nan 0.000 0.503 116 E N 1.038 121.223 120.200 -0.025 0.000 2.734 116 E HA 0.108 4.458 4.350 0.000 0.000 0.235 116 E C 0.296 176.885 176.600 -0.019 0.000 1.107 116 E CA 0.665 57.053 56.400 -0.019 0.000 0.951 116 E CB 0.384 30.075 29.700 -0.015 0.000 0.955 116 E HN 0.474 nan 8.360 nan 0.000 0.515 117 G N 3.662 112.451 108.800 -0.017 0.000 2.204 117 G HA2 -0.151 3.809 3.960 0.000 0.000 0.153 117 G HA3 -0.151 3.809 3.960 0.000 0.000 0.153 117 G C -1.119 173.771 174.900 -0.016 0.000 1.295 117 G CA -0.909 44.182 45.100 -0.015 0.000 1.257 117 G HN 0.448 nan 8.290 nan 0.000 0.495 118 E N 1.573 121.763 120.200 -0.016 0.000 2.200 118 E HA 0.426 4.776 4.350 0.000 0.000 0.283 118 E C 0.128 176.714 176.600 -0.023 0.000 1.015 118 E CA -0.346 56.045 56.400 -0.015 0.000 0.819 118 E CB 1.313 31.008 29.700 -0.009 0.000 1.081 118 E HN 0.459 nan 8.360 nan 0.000 0.397 119 Q N 0.962 120.749 119.800 -0.022 0.000 2.540 119 Q HA 0.034 4.374 4.340 0.000 0.000 0.256 119 Q C 1.083 177.066 176.000 -0.028 0.000 1.084 119 Q CA 0.086 55.870 55.803 -0.031 0.000 0.956 119 Q CB 0.490 29.214 28.738 -0.023 0.000 1.303 119 Q HN 0.761 nan 8.270 nan 0.000 0.509 120 G N 0.716 109.489 108.800 -0.045 0.000 2.632 120 G HA2 -0.018 3.942 3.960 0.000 0.000 0.183 120 G HA3 -0.018 3.942 3.960 0.000 0.000 0.183 120 G C -0.381 174.545 174.900 0.043 0.000 1.592 120 G CA 0.564 45.657 45.100 -0.011 0.000 0.880 120 G HN 0.687 nan 8.290 nan 0.000 0.399 121 Q N -1.908 117.929 119.800 0.063 0.000 2.545 121 Q HA 0.381 4.721 4.340 0.000 0.000 0.273 121 Q C 0.228 176.237 176.000 0.014 0.000 0.975 121 Q CA -0.752 55.072 55.803 0.036 0.000 0.876 121 Q CB 1.008 29.770 28.738 0.041 0.000 1.472 121 Q HN 0.300 nan 8.270 nan 0.000 0.389 122 I N 0.980 121.543 120.570 -0.011 0.000 2.113 122 I HA -0.105 4.065 4.170 0.000 0.000 0.238 122 I C 1.374 177.454 176.117 -0.062 0.000 1.070 122 I CA 1.010 62.290 61.300 -0.034 0.000 1.332 122 I CB -0.164 37.817 38.000 -0.032 0.000 1.044 122 I HN 0.651 nan 8.210 nan 0.000 0.402 123 I N 0.558 121.096 120.570 -0.054 0.000 2.472 123 I HA 0.338 4.508 4.170 0.000 0.000 0.290 123 I C -0.331 175.741 176.117 -0.075 0.000 1.016 123 I CA -0.268 60.988 61.300 -0.073 0.000 1.348 123 I CB 0.862 38.832 38.000 -0.049 0.000 1.417 123 I HN 0.152 nan 8.210 nan 0.000 0.521 124 K N 4.765 125.103 120.400 -0.104 0.000 2.316 124 K HA 0.567 4.887 4.320 0.000 0.000 0.234 124 K C -0.249 176.303 176.600 -0.081 0.000 1.054 124 K CA -1.088 55.131 56.287 -0.113 0.000 0.879 124 K CB 2.465 34.870 32.500 -0.158 0.000 1.252 124 K HN 0.684 nan 8.250 nan 0.000 0.471 125 I N 1.573 122.093 120.570 -0.083 0.000 2.938 125 I HA -0.062 4.109 4.170 0.000 0.000 0.285 125 I C 0.248 176.349 176.117 -0.027 0.000 1.182 125 I CA 0.057 61.327 61.300 -0.050 0.000 1.388 125 I CB 0.734 38.702 38.000 -0.054 0.000 1.390 125 I HN 0.517 nan 8.210 nan 0.000 0.600 126 E N 3.783 123.976 120.200 -0.011 0.000 2.563 126 E HA 0.261 4.611 4.350 0.000 0.000 0.260 126 E C -0.229 176.378 176.600 0.012 0.000 1.391 126 E CA 0.163 56.567 56.400 0.008 0.000 1.079 126 E CB 0.170 29.874 29.700 0.007 0.000 0.984 126 E HN 0.647 nan 8.360 nan 0.000 0.563 127 A N -0.048 122.785 122.820 0.021 0.000 2.316 127 A HA 0.566 4.886 4.320 0.000 0.000 0.284 127 A C 0.834 178.415 177.584 -0.005 0.000 1.115 127 A CA 0.165 52.212 52.037 0.017 0.000 0.812 127 A CB 0.830 19.845 19.000 0.025 0.000 1.064 127 A HN 0.579 nan 8.150 nan 0.000 0.489 128 A N 2.340 125.147 122.820 -0.020 0.000 1.832 128 A HA 0.336 4.657 4.320 0.000 0.000 0.214 128 A C 1.075 178.633 177.584 -0.043 0.000 1.200 128 A CA 1.208 53.217 52.037 -0.047 0.000 0.610 128 A CB -0.592 18.363 19.000 -0.075 0.000 0.842 128 A HN 1.655 nan 8.150 nan 0.000 0.444 129 I N -1.803 118.749 120.570 -0.029 0.000 9.095 129 I HA -0.201 3.969 4.170 0.000 0.000 0.126 129 I C -0.185 175.926 176.117 -0.010 0.000 1.859 129 I CA 0.455 61.751 61.300 -0.007 0.000 2.052 129 I CB -0.799 37.200 38.000 -0.003 0.000 3.938 129 I HN 0.723 nan 8.210 nan 0.000 0.174 130 H N 6.267 125.296 119.070 -0.069 0.000 2.629 130 H HA 0.161 4.717 4.556 0.000 0.000 0.357 130 H C 1.061 176.325 175.328 -0.106 0.000 1.121 130 H CA 1.032 57.028 56.048 -0.086 0.000 1.406 130 H CB 1.346 31.062 29.762 -0.077 0.000 1.456 130 H HN 0.598 nan 8.280 nan 0.000 0.579 131 S N 2.267 117.959 115.700 -0.014 0.000 2.507 131 S HA -0.135 4.335 4.470 0.000 0.000 0.235 131 S C 1.801 176.445 174.600 0.074 0.000 0.988 131 S CA 1.045 59.200 58.200 -0.075 0.000 0.944 131 S CB -0.062 62.864 63.200 -0.457 0.000 0.762 131 S HN 0.609 nan 8.310 nan 0.000 0.526 132 S N 1.093 116.996 115.700 0.340 0.000 2.701 132 S HA 0.219 4.689 4.470 0.000 0.000 0.220 132 S C 0.867 175.439 174.600 -0.045 0.000 0.954 132 S CA -0.049 58.148 58.200 -0.004 0.000 0.936 132 S CB -0.366 62.634 63.200 -0.334 0.000 0.777 132 S HN 0.601 nan 8.310 nan 0.000 0.518 133 N N 0.691 119.390 118.700 -0.002 0.000 2.143 133 N HA 0.156 4.896 4.740 0.000 0.000 0.222 133 N C -0.220 175.283 175.510 -0.012 0.000 1.264 133 N CA 0.193 53.233 53.050 -0.017 0.000 0.897 133 N CB 1.630 40.110 38.487 -0.011 0.000 1.092 133 N HN 0.390 nan 8.380 nan 0.000 0.516 134 V N -1.062 118.844 119.914 -0.012 0.000 2.769 134 V HA 0.775 4.895 4.120 0.000 0.000 0.312 134 V C -0.191 175.896 176.094 -0.010 0.000 1.058 134 V CA -0.795 61.498 62.300 -0.012 0.000 0.952 134 V CB 2.540 34.353 31.823 -0.016 0.000 1.019 134 V HN -0.007 nan 8.190 nan 0.000 0.445 135 M N 4.606 124.205 119.600 -0.002 0.000 2.471 135 M HA 0.491 4.971 4.480 0.000 0.000 0.284 135 M C -1.584 174.721 176.300 0.008 0.000 1.203 135 M CA -0.887 54.414 55.300 0.003 0.000 0.915 135 M CB 2.119 34.719 32.600 -0.000 0.000 1.734 135 M HN 1.037 nan 8.290 nan 0.000 0.485 136 L N 2.536 123.767 121.223 0.013 0.000 2.473 136 L HA 0.656 4.996 4.340 0.000 0.000 0.268 136 L C -0.766 176.110 176.870 0.011 0.000 1.215 136 L CA -0.144 54.704 54.840 0.014 0.000 0.823 136 L CB -0.589 41.480 42.059 0.017 0.000 1.099 136 L HN 0.797 nan 8.230 nan 0.000 0.483 137 I N 0.248 120.825 120.570 0.011 0.000 3.279 137 I HA 0.818 4.988 4.170 0.000 0.000 0.315 137 I C -0.127 175.997 176.117 0.012 0.000 1.225 137 I CA -0.740 60.566 61.300 0.011 0.000 0.947 137 I CB 1.548 39.554 38.000 0.009 0.000 1.293 137 I HN 0.907 nan 8.210 nan 0.000 0.468 138 L N -1.580 119.651 121.223 0.012 0.000 3.409 138 L HA 0.654 4.994 4.340 0.000 0.000 0.223 138 L C 0.269 177.146 176.870 0.012 0.000 1.762 138 L CA -0.761 54.086 54.840 0.013 0.000 1.764 138 L CB 0.013 42.081 42.059 0.014 0.000 1.761 138 L HN 0.382 nan 8.230 nan 0.000 0.545 139 K N 1.553 121.961 120.400 0.014 0.000 2.589 139 K HA 0.150 4.470 4.320 0.000 0.000 0.192 139 K C -0.168 176.440 176.600 0.013 0.000 1.029 139 K CA 0.490 56.785 56.287 0.013 0.000 1.031 139 K CB -0.461 32.048 32.500 0.014 0.000 0.821 139 K HN 0.613 nan 8.250 nan 0.000 0.502 140 E N -1.768 118.441 120.200 0.014 0.000 2.446 140 E HA 0.378 4.728 4.350 0.000 0.000 0.269 140 E C -1.064 175.543 176.600 0.012 0.000 0.977 140 E CA -1.113 55.295 56.400 0.014 0.000 0.854 140 E CB 0.731 30.442 29.700 0.018 0.000 1.545 140 E HN -0.242 nan 8.360 nan 0.000 0.448 141 Q N 0.283 120.090 119.800 0.011 0.000 2.301 141 Q HA 0.350 4.690 4.340 0.000 0.000 0.267 141 Q C -0.825 175.180 176.000 0.008 0.000 1.035 141 Q CA -0.437 55.371 55.803 0.008 0.000 0.856 141 Q CB 1.674 30.416 28.738 0.007 0.000 1.337 141 Q HN 0.640 nan 8.270 nan 0.000 0.450 142 E N -0.566 119.637 120.200 0.006 0.000 3.360 142 E HA -0.273 4.077 4.350 0.000 0.000 0.397 142 E C -0.798 175.805 176.600 0.005 0.000 1.549 142 E CA 1.362 57.764 56.400 0.004 0.000 1.539 142 E CB -1.104 28.598 29.700 0.002 0.000 1.621 142 E HN 0.510 nan 8.360 nan 0.000 0.465 143 V N -1.813 118.103 119.914 0.005 0.000 3.501 143 V HA -0.007 4.113 4.120 0.000 0.000 0.501 143 V C 0.567 176.659 176.094 -0.004 0.000 0.682 143 V CA 0.406 62.708 62.300 0.004 0.000 2.051 143 V CB -1.312 30.517 31.823 0.009 0.000 2.483 143 V HN 1.314 nan 8.190 nan 0.000 0.508 144 A N 3.150 125.962 122.820 -0.014 0.000 2.433 144 A HA 0.503 4.823 4.320 0.000 0.000 0.250 144 A C 0.458 178.030 177.584 -0.021 0.000 1.113 144 A CA 0.758 52.782 52.037 -0.021 0.000 0.794 144 A CB -0.023 18.955 19.000 -0.038 0.000 1.067 144 A HN 1.815 nan 8.150 nan 0.000 0.510 145 D N -0.860 119.530 120.400 -0.018 0.000 2.607 145 D HA 0.385 5.025 4.640 0.000 0.000 0.318 145 D C 0.092 176.381 176.300 -0.018 0.000 1.212 145 D CA -0.469 53.524 54.000 -0.011 0.000 0.861 145 D CB 0.132 40.935 40.800 0.006 0.000 1.064 145 D HN 0.479 nan 8.370 nan 0.000 0.500 146 R N -0.078 120.398 120.500 -0.040 0.000 2.944 146 R HA 0.458 4.798 4.340 0.000 0.000 0.279 146 R C -0.384 175.899 176.300 -0.028 0.000 1.048 146 R CA -0.435 55.637 56.100 -0.046 0.000 1.196 146 R CB 0.673 30.924 30.300 -0.082 0.000 1.134 146 R HN 0.293 nan 8.270 nan 0.000 0.525 147 V N -0.239 119.658 119.914 -0.028 0.000 2.932 147 V HA 0.665 4.785 4.120 0.000 0.000 0.307 147 V C -0.682 175.399 176.094 -0.021 0.000 1.147 147 V CA -0.332 61.951 62.300 -0.029 0.000 0.951 147 V CB 2.081 33.877 31.823 -0.045 0.000 1.031 147 V HN 0.872 nan 8.190 nan 0.000 0.426 148 G N 2.882 111.680 108.800 -0.004 0.000 2.511 148 G HA2 0.534 4.495 3.960 0.000 0.000 0.318 148 G HA3 0.534 4.495 3.960 0.000 0.000 0.318 148 G C -0.251 174.669 174.900 0.033 0.000 1.210 148 G CA -0.282 44.855 45.100 0.063 0.000 0.969 148 G HN 0.917 nan 8.290 nan 0.000 0.484 149 H N 0.165 119.233 119.070 -0.004 0.000 2.268 149 H HA 0.181 4.737 4.556 0.000 0.000 0.304 149 H C 0.766 176.093 175.328 -0.003 0.000 1.064 149 H CA 1.136 57.181 56.048 -0.005 0.000 1.316 149 H CB -0.155 29.605 29.762 -0.004 0.000 1.386 149 H HN 0.446 nan 8.280 nan 0.000 0.496 150 K N -1.605 118.885 120.400 0.149 0.000 0.966 150 K HA -0.181 4.139 4.320 0.000 0.000 0.755 150 K C 0.811 177.448 176.600 0.061 0.000 2.509 150 K CA 0.847 57.178 56.287 0.074 0.000 1.659 150 K CB -0.948 31.581 32.500 0.048 0.000 2.774 150 K HN 0.281 nan 8.250 nan 0.000 0.188 151 I N 0.322 120.914 120.570 0.037 0.000 2.617 151 I HA -0.022 4.149 4.170 0.000 0.000 0.256 151 I C 1.141 177.271 176.117 0.023 0.000 1.167 151 I CA 0.681 61.997 61.300 0.027 0.000 1.469 151 I CB 0.085 38.096 38.000 0.018 0.000 1.098 151 I HN 0.393 nan 8.210 nan 0.000 0.436 152 L N -1.112 120.124 121.223 0.020 0.000 2.926 152 L HA 0.464 4.804 4.340 0.000 0.000 0.183 152 L C 0.538 177.414 176.870 0.011 0.000 1.766 152 L CA -0.886 53.962 54.840 0.013 0.000 2.062 152 L CB -0.759 41.306 42.059 0.010 0.000 2.755 152 L HN -0.163 nan 8.230 nan 0.000 0.584 153 E N 0.718 120.921 120.200 0.004 0.000 2.447 153 E HA -0.036 4.314 4.350 0.000 0.000 0.259 153 E C -1.101 175.496 176.600 -0.006 0.000 1.196 153 E CA 0.247 56.645 56.400 -0.003 0.000 0.995 153 E CB 0.176 29.873 29.700 -0.005 0.000 0.974 153 E HN 0.556 nan 8.360 nan 0.000 0.465 154 D N 0.844 121.232 120.400 -0.020 0.000 2.422 154 D HA 0.170 4.810 4.640 0.000 0.000 0.227 154 D C -0.603 175.681 176.300 -0.026 0.000 1.190 154 D CA -0.393 53.586 54.000 -0.036 0.000 0.905 154 D CB 0.080 40.841 40.800 -0.065 0.000 1.034 154 D HN 0.195 nan 8.370 nan 0.000 0.507 155 V N 1.713 121.618 119.914 -0.014 0.000 2.743 155 V HA 0.621 4.741 4.120 0.000 0.000 0.301 155 V C 0.054 176.143 176.094 -0.009 0.000 1.057 155 V CA -0.884 61.412 62.300 -0.007 0.000 1.006 155 V CB 1.592 33.417 31.823 0.002 0.000 1.024 155 V HN 0.311 nan 8.190 nan 0.000 0.473 156 R N 3.271 123.769 120.500 -0.004 0.000 2.310 156 R HA 0.491 4.831 4.340 0.000 0.000 0.324 156 R C -0.390 175.910 176.300 -0.000 0.000 0.955 156 R CA -0.845 55.253 56.100 -0.004 0.000 0.830 156 R CB 1.643 31.944 30.300 0.002 0.000 1.154 156 R HN 0.883 nan 8.270 nan 0.000 0.458 157 K N 2.082 122.480 120.400 -0.004 0.000 2.210 157 K HA 0.366 4.686 4.320 0.000 0.000 0.236 157 K C 0.570 177.162 176.600 -0.012 0.000 1.016 157 K CA -0.581 55.705 56.287 -0.002 0.000 0.913 157 K CB 0.539 33.041 32.500 0.004 0.000 1.141 157 K HN 0.292 nan 8.250 nan 0.000 0.462 158 V N -1.649 118.260 119.914 -0.008 0.000 3.894 158 V HA 0.363 4.483 4.120 0.000 0.000 0.268 158 V C 0.437 176.501 176.094 -0.050 0.000 0.956 158 V CA -0.755 61.536 62.300 -0.016 0.000 0.843 158 V CB -0.155 31.671 31.823 0.005 0.000 1.198 158 V HN 0.835 nan 8.190 nan 0.000 0.393 159 R N -0.341 120.131 120.500 -0.048 0.000 2.248 159 R HA 0.250 4.591 4.340 0.000 0.000 0.337 159 R C -0.153 176.141 176.300 -0.009 0.000 1.106 159 R CA 0.076 56.100 56.100 -0.127 0.000 0.959 159 R CB -0.748 29.515 30.300 -0.060 0.000 1.075 159 R HN 0.827 nan 8.270 nan 0.000 0.480 160 Y N 1.331 121.639 120.300 0.013 0.000 2.769 160 Y HA -0.508 4.042 4.550 0.000 0.000 0.487 160 Y C 1.488 177.395 175.900 0.012 0.000 1.131 160 Y CA 1.882 59.990 58.100 0.012 0.000 2.888 160 Y CB -1.448 37.018 38.460 0.010 0.000 0.920 160 Y HN 0.526 nan 8.280 nan 0.000 0.553 161 L N 0.534 121.864 121.223 0.177 0.000 2.081 161 L HA -0.124 4.216 4.340 0.000 0.000 0.212 161 L C 1.000 177.911 176.870 0.068 0.000 1.080 161 L CA 1.645 56.545 54.840 0.100 0.000 0.754 161 L CB -0.529 41.575 42.059 0.074 0.000 0.893 161 L HN 0.408 nan 8.230 nan 0.000 0.433 162 I N -0.501 120.100 120.570 0.052 0.000 8.900 162 I HA -0.272 3.898 4.170 0.000 0.000 0.126 162 I C -0.172 175.961 176.117 0.027 0.000 1.856 162 I CA 0.399 61.719 61.300 0.033 0.000 2.051 162 I CB -0.333 37.690 38.000 0.039 0.000 3.903 162 I HN 0.215 nan 8.210 nan 0.000 0.173 163 K N 4.671 125.083 120.400 0.019 0.000 2.610 163 K HA 0.628 4.948 4.320 0.000 0.000 0.274 163 K C -0.714 175.894 176.600 0.014 0.000 1.049 163 K CA 0.245 56.542 56.287 0.017 0.000 0.945 163 K CB 1.584 34.095 32.500 0.018 0.000 1.313 163 K HN 0.654 nan 8.250 nan 0.000 0.463 164 T N 0.609 115.171 114.554 0.014 0.000 3.714 164 T HA 0.261 4.611 4.350 0.000 0.000 0.244 164 T C 0.599 175.306 174.700 0.011 0.000 0.900 164 T CA 0.154 62.261 62.100 0.012 0.000 1.114 164 T CB 0.536 69.410 68.868 0.011 0.000 1.072 164 T HN 0.490 nan 8.240 nan 0.000 0.379 165 G N 1.180 109.987 108.800 0.012 0.000 4.541 165 G HA2 0.374 4.334 3.960 0.000 0.000 0.246 165 G HA3 0.374 4.334 3.960 0.000 0.000 0.246 165 G C -0.227 174.680 174.900 0.011 0.000 1.034 165 G CA -0.227 44.879 45.100 0.011 0.000 0.818 165 G HN 0.177 nan 8.290 nan 0.000 0.359 166 E N -0.280 119.928 120.200 0.013 0.000 2.518 166 E HA 0.560 4.910 4.350 0.000 0.000 0.241 166 E C -0.792 175.817 176.600 0.015 0.000 0.899 166 E CA -0.861 55.547 56.400 0.014 0.000 0.888 166 E CB 2.010 31.720 29.700 0.017 0.000 1.426 166 E HN 0.143 nan 8.360 nan 0.000 0.401 167 I N 0.609 121.188 120.570 0.015 0.000 2.493 167 I HA 0.343 4.513 4.170 0.000 0.000 0.298 167 I C -1.175 174.953 176.117 0.018 0.000 0.998 167 I CA -0.813 60.496 61.300 0.015 0.000 1.137 167 I CB 1.377 39.385 38.000 0.013 0.000 1.310 167 I HN 0.052 nan 8.210 nan 0.000 0.445 168 V N 5.965 125.890 119.914 0.019 0.000 2.680 168 V HA 0.463 4.583 4.120 0.000 0.000 0.309 168 V C -0.800 175.306 176.094 0.019 0.000 1.052 168 V CA -0.615 61.699 62.300 0.023 0.000 0.908 168 V CB 1.811 33.651 31.823 0.028 0.000 1.001 168 V HN 0.675 nan 8.190 nan 0.000 0.431 169 D N 2.740 123.151 120.400 0.019 0.000 2.542 169 D HA 0.299 4.939 4.640 0.000 0.000 0.252 169 D C -0.024 176.284 176.300 0.013 0.000 1.222 169 D CA -0.176 53.832 54.000 0.014 0.000 0.895 169 D CB 2.149 42.956 40.800 0.012 0.000 1.207 169 D HN 0.715 nan 8.370 nan 0.000 0.558 170 T N 1.599 116.160 114.554 0.011 0.000 2.918 170 T HA 0.390 4.740 4.350 0.000 0.000 0.302 170 T C -2.163 172.538 174.700 0.001 0.000 1.045 170 T CA -1.140 60.964 62.100 0.007 0.000 1.114 170 T CB 0.600 69.472 68.868 0.006 0.000 0.965 170 T HN 0.187 nan 8.240 nan 0.000 0.540 171 P HA 0.102 nan 4.420 nan 0.000 0.264 171 P C 0.017 177.313 177.300 -0.006 0.000 1.183 171 P CA 0.000 63.096 63.100 -0.008 0.000 0.763 171 P CB 0.382 32.072 31.700 -0.016 0.000 0.807 172 D N 0.000 120.397 120.400 -0.005 0.000 6.856 172 D HA 0.000 4.640 4.640 0.000 0.000 0.175 172 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 172 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 172 D HN 0.000 nan 8.370 nan 0.000 0.683