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 3i3u_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIDHHT VLADXXXXXX XYVVLDVRNA XXXXXXXXXK DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVXXXXX XTTLGKTALL VLLSAGFEAY DATA SEQUENCE ELA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.516 175.510 0.010 0.000 1.280 2 N CA 0.000 53.054 53.050 0.007 0.000 0.885 2 N CB 0.000 38.491 38.487 0.007 0.000 1.341 3 D N 1.690 122.096 120.400 0.011 0.000 2.149 3 D HA -0.111 4.529 4.640 0.001 0.000 0.198 3 D C 1.580 177.889 176.300 0.016 0.000 0.990 3 D CA 1.127 55.135 54.000 0.014 0.000 0.839 3 D CB 0.395 41.202 40.800 0.012 0.000 0.948 3 D HN 0.354 nan 8.370 nan 0.000 0.460 4 K N 0.730 121.138 120.400 0.013 0.000 2.097 4 K HA -0.075 4.245 4.320 0.001 0.000 0.205 4 K C 2.151 178.761 176.600 0.016 0.000 1.050 4 K CA 0.751 57.047 56.287 0.015 0.000 0.938 4 K CB 0.121 32.628 32.500 0.011 0.000 0.718 4 K HN 0.098 nan 8.250 nan 0.000 0.442 5 K N 0.772 121.179 120.400 0.012 0.000 2.001 5 K HA -0.055 4.265 4.320 0.001 0.000 0.208 5 K C 2.129 178.741 176.600 0.020 0.000 1.048 5 K CA 1.169 57.462 56.287 0.010 0.000 0.932 5 K CB -0.159 32.344 32.500 0.004 0.000 0.715 5 K HN 0.053 nan 8.250 nan 0.000 0.437 6 I N 1.233 121.816 120.570 0.022 0.000 2.264 6 I HA -0.253 3.917 4.170 0.001 0.000 0.248 6 I C 2.454 178.594 176.117 0.040 0.000 1.111 6 I CA 1.102 62.420 61.300 0.029 0.000 1.382 6 I CB -0.141 37.874 38.000 0.025 0.000 1.060 6 I HN 0.170 nan 8.210 nan 0.000 0.418 7 E N 1.013 121.234 120.200 0.036 0.000 2.106 7 E HA -0.201 4.149 4.350 0.001 0.000 0.192 7 E C 1.903 178.537 176.600 0.057 0.000 0.984 7 E CA 1.080 57.505 56.400 0.042 0.000 0.806 7 E CB -0.184 29.535 29.700 0.033 0.000 0.750 7 E HN 0.355 nan 8.360 nan 0.000 0.458 8 L N -0.249 121.007 121.223 0.055 0.000 2.095 8 L HA 0.050 4.390 4.340 0.001 0.000 0.204 8 L C 1.997 178.936 176.870 0.115 0.000 1.080 8 L CA 1.396 56.281 54.840 0.075 0.000 0.759 8 L CB -0.401 41.684 42.059 0.044 0.000 0.914 8 L HN 0.185 nan 8.230 nan 0.000 0.439 9 L N -0.990 120.284 121.223 0.085 0.000 2.093 9 L HA -0.155 4.185 4.340 0.001 0.000 0.208 9 L C 2.326 179.289 176.870 0.154 0.000 1.085 9 L CA 1.545 56.453 54.840 0.112 0.000 0.755 9 L CB -1.143 40.952 42.059 0.060 0.000 0.904 9 L HN 0.251 nan 8.230 nan 0.000 0.435 10 T N -1.150 113.470 114.554 0.111 0.000 2.674 10 T HA -0.178 4.172 4.350 0.001 0.000 0.265 10 T C 1.922 176.694 174.700 0.120 0.000 1.039 10 T CA 2.030 64.192 62.100 0.104 0.000 1.150 10 T CB -0.291 68.621 68.868 0.073 0.000 0.864 10 T HN 0.313 nan 8.240 nan 0.000 0.427 11 T N 0.746 115.368 114.554 0.114 0.000 2.821 11 T HA -0.055 4.295 4.350 0.001 0.000 0.267 11 T C 1.604 176.376 174.700 0.119 0.000 1.046 11 T CA 0.901 63.060 62.100 0.097 0.000 1.139 11 T CB -0.436 68.478 68.868 0.076 0.000 0.871 11 T HN 0.422 nan 8.240 nan 0.000 0.454 12 Y N 1.716 122.059 120.300 0.073 0.000 2.145 12 Y HA -0.063 4.488 4.550 0.000 0.000 0.286 12 Y C 1.937 177.949 175.900 0.188 0.000 1.145 12 Y CA 1.238 59.402 58.100 0.108 0.000 1.148 12 Y CB -0.407 38.124 38.460 0.119 0.000 0.981 12 Y HN 0.111 nan 8.280 nan 0.000 0.507 13 L N -0.161 121.252 121.223 0.317 0.000 2.275 13 L HA -0.153 4.188 4.340 0.001 0.000 0.215 13 L C 2.446 179.447 176.870 0.219 0.000 1.119 13 L CA 1.245 56.264 54.840 0.299 0.000 0.790 13 L CB -0.674 41.525 42.059 0.233 0.000 0.919 13 L HN 0.326 nan 8.230 nan 0.000 0.443 14 S N -0.418 115.369 115.700 0.145 0.000 2.555 14 S HA -0.018 4.452 4.470 0.001 0.000 0.230 14 S C 1.681 176.365 174.600 0.139 0.000 0.978 14 S CA 0.415 58.707 58.200 0.154 0.000 0.934 14 S CB -0.360 62.903 63.200 0.105 0.000 0.766 14 S HN 0.445 nan 8.310 nan 0.000 0.533 15 L N -0.922 120.292 121.223 -0.015 0.000 2.418 15 L HA 0.281 4.621 4.340 0.001 0.000 0.218 15 L C 0.202 176.970 176.870 -0.170 0.000 1.125 15 L CA 0.229 54.927 54.840 -0.237 0.000 0.835 15 L CB -0.320 41.396 42.059 -0.571 0.000 0.953 15 L HN 0.293 nan 8.230 nan 0.000 0.454 16 Y N -0.496 119.870 120.300 0.110 0.000 2.496 16 Y HA 0.562 5.112 4.550 0.000 0.000 0.331 16 Y C -0.103 175.849 175.900 0.088 0.000 1.140 16 Y CA -0.886 57.278 58.100 0.106 0.000 1.166 16 Y CB 2.103 40.580 38.460 0.029 0.000 1.249 16 Y HN -0.248 nan 8.280 nan 0.000 0.479 17 I N 1.272 121.944 120.570 0.169 0.000 2.545 17 I HA 0.253 4.424 4.170 0.001 0.000 0.292 17 I C -0.784 175.294 176.117 -0.064 0.000 1.040 17 I CA -0.862 60.371 61.300 -0.112 0.000 1.068 17 I CB 1.328 39.131 38.000 -0.327 0.000 1.251 17 I HN 0.606 nan 8.210 nan 0.000 0.424 18 D N 5.573 125.902 120.400 -0.119 0.000 2.531 18 D HA -0.112 4.528 4.640 0.001 0.000 0.239 18 D C 0.984 177.194 176.300 -0.150 0.000 1.144 18 D CA 0.516 54.439 54.000 -0.128 0.000 0.869 18 D CB 0.803 41.521 40.800 -0.137 0.000 1.160 18 D HN 0.708 nan 8.370 nan 0.000 0.484 19 H N 2.206 121.272 119.070 -0.008 0.000 2.491 19 H HA -0.127 4.430 4.556 0.001 0.000 0.290 19 H C 1.639 176.974 175.328 0.012 0.000 1.050 19 H CA 2.006 58.050 56.048 -0.008 0.000 1.309 19 H CB -0.321 29.447 29.762 0.010 0.000 1.392 19 H HN 0.597 nan 8.280 nan 0.000 0.554 20 H N 0.306 119.020 119.070 -0.593 0.000 2.470 20 H HA 0.047 4.604 4.556 0.000 0.000 0.289 20 H C 1.519 176.759 175.328 -0.148 0.000 1.033 20 H CA 1.666 57.535 56.048 -0.299 0.000 1.331 20 H CB -0.009 29.531 29.762 -0.369 0.000 1.414 20 H HN 0.378 nan 8.280 nan 0.000 0.545 21 T N -0.289 114.117 114.554 -0.247 0.000 2.904 21 T HA -0.061 4.290 4.350 0.001 0.000 0.267 21 T C 2.089 176.684 174.700 -0.175 0.000 1.059 21 T CA 1.096 63.064 62.100 -0.220 0.000 1.137 21 T CB -0.213 68.557 68.868 -0.164 0.000 0.879 21 T HN 0.140 nan 8.240 nan 0.000 0.467 22 V N 1.458 121.252 119.914 -0.200 0.000 2.244 22 V HA -0.089 4.031 4.120 0.001 0.000 0.244 22 V C 2.417 178.484 176.094 -0.046 0.000 1.042 22 V CA 1.361 63.575 62.300 -0.142 0.000 1.006 22 V CB -0.777 30.962 31.823 -0.140 0.000 0.641 22 V HN 0.304 nan 8.190 nan 0.000 0.446 23 L N 0.564 121.753 121.223 -0.057 0.000 2.079 23 L HA -0.180 4.160 4.340 0.001 0.000 0.210 23 L C 2.621 179.447 176.870 -0.072 0.000 1.081 23 L CA 2.069 56.887 54.840 -0.038 0.000 0.752 23 L CB -1.067 40.988 42.059 -0.007 0.000 0.896 23 L HN 0.313 nan 8.230 nan 0.000 0.433 24 A N -0.565 122.156 122.820 -0.164 0.000 1.849 24 A HA -0.263 4.057 4.320 0.001 0.000 0.217 24 A C 1.312 178.859 177.584 -0.062 0.000 1.202 24 A CA 1.533 53.468 52.037 -0.171 0.000 0.629 24 A CB -0.925 17.905 19.000 -0.285 0.000 0.834 24 A HN 0.451 nan 8.150 nan 0.000 0.447 34 V N 3.971 123.814 119.914 -0.119 0.000 2.305 34 V HA 0.375 4.496 4.120 0.001 0.000 0.275 34 V C -0.013 176.042 176.094 -0.067 0.000 1.020 34 V CA -0.951 61.234 62.300 -0.192 0.000 0.811 34 V CB 0.983 32.516 31.823 -0.483 0.000 1.031 34 V HN 0.614 nan 8.190 nan 0.000 0.439 35 V N 5.622 125.544 119.914 0.013 0.000 3.178 35 V HA 0.124 4.244 4.120 0.001 0.000 0.306 35 V C 0.223 176.362 176.094 0.075 0.000 1.107 35 V CA 0.271 62.597 62.300 0.045 0.000 1.195 35 V CB 0.859 32.699 31.823 0.030 0.000 0.993 35 V HN 0.641 nan 8.190 nan 0.000 0.493 36 L N 2.912 124.183 121.223 0.080 0.000 2.471 36 L HA 0.332 4.672 4.340 0.001 0.000 0.263 36 L C -0.381 176.512 176.870 0.039 0.000 0.985 36 L CA -0.433 54.450 54.840 0.072 0.000 0.868 36 L CB 1.633 43.746 42.059 0.089 0.000 1.203 36 L HN 0.620 nan 8.230 nan 0.000 0.429 37 D N 3.055 123.472 120.400 0.029 0.000 2.398 37 D HA 0.035 4.676 4.640 0.001 0.000 0.250 37 D C 1.011 177.317 176.300 0.010 0.000 1.287 37 D CA -0.029 53.982 54.000 0.019 0.000 0.992 37 D CB 1.276 42.085 40.800 0.016 0.000 1.071 37 D HN 0.363 nan 8.370 nan 0.000 0.514 38 V N 1.969 121.887 119.914 0.007 0.000 3.602 38 V HA 0.196 4.316 4.120 0.001 0.000 0.289 38 V C 0.742 176.834 176.094 -0.002 0.000 1.265 38 V CA -0.335 61.963 62.300 -0.003 0.000 1.202 38 V CB -0.960 30.857 31.823 -0.010 0.000 1.012 38 V HN 0.191 nan 8.190 nan 0.000 0.431 39 R N 1.757 122.259 120.500 0.003 0.000 2.442 39 R HA 0.328 4.668 4.340 0.001 0.000 0.291 39 R C 0.765 177.065 176.300 0.000 0.000 1.069 39 R CA 0.035 56.137 56.100 0.003 0.000 1.022 39 R CB 0.264 30.568 30.300 0.006 0.000 0.976 39 R HN 0.345 nan 8.270 nan 0.000 0.443 40 N N 1.736 120.436 118.700 -0.000 0.000 2.376 40 N HA -0.048 4.693 4.740 0.001 0.000 0.177 40 N C 0.648 176.158 175.510 -0.000 0.000 1.024 40 N CA 0.475 53.523 53.050 -0.002 0.000 0.893 40 N CB 0.081 38.566 38.487 -0.003 0.000 0.980 40 N HN 0.606 nan 8.380 nan 0.000 0.439 52 G N 1.900 110.706 108.800 0.010 0.000 2.386 52 G HA2 0.067 4.027 3.960 0.001 0.000 0.295 52 G HA3 0.067 4.027 3.960 0.001 0.000 0.295 52 G C 0.148 175.055 174.900 0.012 0.000 0.979 52 G CA 0.923 46.029 45.100 0.010 0.000 1.193 52 G HN 0.963 nan 8.290 nan 0.000 0.508 53 A N -0.312 122.517 122.820 0.015 0.000 3.822 53 A HA 0.958 5.278 4.320 0.001 0.000 0.181 53 A C -0.287 177.311 177.584 0.022 0.000 0.902 53 A CA -0.600 51.449 52.037 0.020 0.000 0.825 53 A CB 1.106 20.120 19.000 0.023 0.000 1.447 53 A HN 0.874 nan 8.150 nan 0.000 0.732 54 I N -0.220 120.368 120.570 0.030 0.000 2.548 54 I HA 0.526 4.696 4.170 0.001 0.000 0.287 54 I C 0.442 176.575 176.117 0.026 0.000 1.103 54 I CA -0.603 60.715 61.300 0.031 0.000 1.049 54 I CB 1.764 39.793 38.000 0.048 0.000 1.232 54 I HN 0.784 nan 8.210 nan 0.000 0.429 58 A N 1.504 124.310 122.820 -0.024 0.000 1.841 58 A HA -0.154 4.167 4.320 0.001 0.000 0.214 58 A C 1.660 179.227 177.584 -0.028 0.000 1.195 58 A CA 2.090 54.109 52.037 -0.029 0.000 0.611 58 A CB -0.676 18.310 19.000 -0.023 0.000 0.835 58 A HN 0.743 nan 8.150 nan 0.000 0.443 59 K N -1.003 119.385 120.400 -0.020 0.000 2.362 59 K HA -0.171 4.149 4.320 0.001 0.000 0.202 59 K C 0.038 176.626 176.600 -0.020 0.000 1.045 59 K CA 1.795 58.071 56.287 -0.017 0.000 0.936 59 K CB -0.217 32.276 32.500 -0.012 0.000 0.747 59 K HN 0.421 nan 8.250 nan 0.000 0.467 60 D N 0.197 120.583 120.400 -0.025 0.000 2.469 60 D HA 0.012 4.653 4.640 0.001 0.000 0.213 60 D C 1.492 177.768 176.300 -0.039 0.000 1.135 60 D CA -0.101 53.883 54.000 -0.027 0.000 0.834 60 D CB 0.347 41.134 40.800 -0.021 0.000 1.009 60 D HN 0.096 nan 8.370 nan 0.000 0.507 61 L N 1.973 123.165 121.223 -0.051 0.000 2.012 61 L HA -0.115 4.225 4.340 0.001 0.000 0.210 61 L C 2.223 179.045 176.870 -0.081 0.000 1.073 61 L CA 1.909 56.701 54.840 -0.079 0.000 0.748 61 L CB -0.593 41.412 42.059 -0.090 0.000 0.891 61 L HN -0.040 nan 8.230 nan 0.000 0.431 62 A N -1.396 121.390 122.820 -0.056 0.000 1.865 62 A HA -0.234 4.087 4.320 0.001 0.000 0.217 62 A C 2.270 179.835 177.584 -0.032 0.000 1.191 62 A CA 2.525 54.537 52.037 -0.041 0.000 0.623 62 A CB -1.360 17.624 19.000 -0.026 0.000 0.826 62 A HN 0.531 nan 8.150 nan 0.000 0.444 63 T N -0.156 114.382 114.554 -0.028 0.000 2.788 63 T HA -0.113 4.237 4.350 0.001 0.000 0.268 63 T C 1.648 176.334 174.700 -0.024 0.000 1.044 63 T CA 1.631 63.719 62.100 -0.020 0.000 1.139 63 T CB -0.222 68.635 68.868 -0.017 0.000 0.867 63 T HN 0.545 nan 8.240 nan 0.000 0.454 64 R N 0.330 120.807 120.500 -0.038 0.000 2.356 64 R HA 0.409 4.749 4.340 0.001 0.000 0.234 64 R C 1.972 178.230 176.300 -0.071 0.000 0.929 64 R CA -0.162 55.911 56.100 -0.044 0.000 1.084 64 R CB -0.299 29.973 30.300 -0.047 0.000 1.105 64 R HN 0.367 nan 8.270 nan 0.000 0.515 65 I N 0.725 121.253 120.570 -0.070 0.000 2.335 65 I HA -0.224 3.947 4.170 0.001 0.000 0.251 65 I C 1.987 178.085 176.117 -0.033 0.000 1.129 65 I CA 1.471 62.716 61.300 -0.092 0.000 1.402 65 I CB -0.190 37.799 38.000 -0.017 0.000 1.069 65 I HN 0.314 nan 8.210 nan 0.000 0.424 66 G N 0.614 109.417 108.800 0.006 0.000 2.514 66 G HA2 -0.320 3.641 3.960 0.001 0.000 0.217 66 G HA3 -0.320 3.641 3.960 0.001 0.000 0.217 66 G C 1.317 176.240 174.900 0.038 0.000 1.198 66 G CA 1.090 46.213 45.100 0.038 0.000 0.780 66 G HN 0.556 nan 8.290 nan 0.000 0.565 67 E N 0.301 120.505 120.200 0.007 0.000 2.208 67 E HA -0.131 4.219 4.350 0.001 0.000 0.202 67 E C 0.710 177.332 176.600 0.036 0.000 1.014 67 E CA 0.096 56.507 56.400 0.018 0.000 0.819 67 E CB -0.379 29.322 29.700 0.000 0.000 0.735 67 E HN 0.384 nan 8.360 nan 0.000 0.469 68 L N 2.381 123.577 121.223 -0.045 0.000 2.540 68 L HA -0.007 4.334 4.340 0.001 0.000 0.276 68 L C 0.500 177.509 176.870 0.232 0.000 1.212 68 L CA -0.148 54.627 54.840 -0.109 0.000 0.893 68 L CB 0.034 41.619 42.059 -0.789 0.000 1.138 68 L HN -0.007 nan 8.230 nan 0.000 0.491 69 D N 5.490 126.133 120.400 0.405 0.000 2.347 69 D HA 0.182 4.822 4.640 0.001 0.000 0.235 69 D C -1.884 174.736 176.300 0.532 0.000 1.149 69 D CA -1.941 52.286 54.000 0.379 0.000 0.850 69 D CB 1.661 42.614 40.800 0.255 0.000 1.061 69 D HN 0.211 nan 8.370 nan 0.000 0.487 70 P HA 0.037 nan 4.420 nan 0.000 0.261 70 P C 0.036 177.422 177.300 0.144 0.000 1.297 70 P CA 0.427 63.635 63.100 0.180 0.000 0.757 70 P CB 0.311 31.956 31.700 -0.091 0.000 1.149 71 A N -1.917 121.018 122.820 0.192 0.000 2.498 71 A HA 0.168 4.488 4.320 0.001 0.000 0.238 71 A C 0.721 178.364 177.584 0.097 0.000 1.225 71 A CA 0.080 52.181 52.037 0.107 0.000 0.978 71 A CB 0.248 19.285 19.000 0.061 0.000 1.142 71 A HN 0.084 nan 8.150 nan 0.000 0.552 72 K N 0.172 120.661 120.400 0.149 0.000 2.106 72 K HA 0.554 4.874 4.320 0.001 0.000 0.246 72 K C -0.919 175.727 176.600 0.076 0.000 0.987 72 K CA -0.349 55.940 56.287 0.003 0.000 0.904 72 K CB 1.171 33.562 32.500 -0.183 0.000 1.071 72 K HN 0.025 nan 8.250 nan 0.000 0.453 73 T N 1.971 116.520 114.554 -0.008 0.000 2.756 73 T HA 0.272 4.623 4.350 0.001 0.000 0.290 73 T C -0.854 173.938 174.700 0.153 0.000 0.985 73 T CA -0.471 61.751 62.100 0.204 0.000 0.955 73 T CB -0.071 68.976 68.868 0.298 0.000 0.930 73 T HN 0.246 nan 8.240 nan 0.000 0.451 74 Y N 1.690 122.114 120.300 0.207 0.000 2.299 74 Y HA 0.504 5.054 4.550 -0.000 0.000 0.326 74 Y C 0.327 176.306 175.900 0.132 0.000 1.164 74 Y CA -0.739 57.434 58.100 0.122 0.000 1.234 74 Y CB 1.045 39.500 38.460 -0.009 0.000 1.219 74 Y HN 0.269 nan 8.280 nan 0.000 0.497 75 V N 4.751 124.785 119.914 0.200 0.000 2.443 75 V HA 0.402 4.523 4.120 0.001 0.000 0.293 75 V C -0.287 175.863 176.094 0.094 0.000 1.021 75 V CA -0.899 61.469 62.300 0.114 0.000 0.848 75 V CB 1.171 32.997 31.823 0.004 0.000 0.998 75 V HN 0.660 nan 8.190 nan 0.000 0.424 84 T N -0.011 114.563 114.554 0.033 0.000 3.014 84 T HA 0.216 4.567 4.350 0.001 0.000 0.263 84 T C 2.072 176.777 174.700 0.008 0.000 1.078 84 T CA 0.716 62.830 62.100 0.022 0.000 1.135 84 T CB -0.532 68.348 68.868 0.019 0.000 0.895 84 T HN 0.478 nan 8.240 nan 0.000 0.480 85 L N 1.158 122.386 121.223 0.008 0.000 2.046 85 L HA 0.075 4.415 4.340 0.001 0.000 0.208 85 L C 3.123 179.987 176.870 -0.010 0.000 1.077 85 L CA 1.446 56.285 54.840 -0.002 0.000 0.747 85 L CB -1.070 40.990 42.059 0.001 0.000 0.896 85 L HN 0.449 nan 8.230 nan 0.000 0.432 86 G N -0.179 108.621 108.800 -0.001 0.000 2.440 86 G HA2 -0.227 3.733 3.960 0.001 0.000 0.218 86 G HA3 -0.227 3.733 3.960 0.001 0.000 0.218 86 G C 1.708 176.580 174.900 -0.046 0.000 1.154 86 G CA 0.467 45.559 45.100 -0.012 0.000 0.767 86 G HN 0.147 nan 8.290 nan 0.000 0.552 87 K N 0.367 120.741 120.400 -0.043 0.000 2.002 87 K HA -0.059 4.261 4.320 0.001 0.000 0.209 87 K C 2.767 179.331 176.600 -0.061 0.000 1.048 87 K CA 1.577 57.822 56.287 -0.070 0.000 0.930 87 K CB -1.260 31.217 32.500 -0.038 0.000 0.714 87 K HN 0.284 nan 8.250 nan 0.000 0.438 88 T N 1.913 116.444 114.554 -0.038 0.000 2.624 88 T HA -0.220 4.130 4.350 0.001 0.000 0.268 88 T C 2.031 176.702 174.700 -0.048 0.000 1.041 88 T CA 2.026 64.104 62.100 -0.036 0.000 1.159 88 T CB -0.461 68.392 68.868 -0.024 0.000 0.863 88 T HN 0.376 nan 8.240 nan 0.000 0.434 89 A N 1.175 123.965 122.820 -0.051 0.000 1.908 89 A HA -0.063 4.257 4.320 0.001 0.000 0.218 89 A C 2.283 179.820 177.584 -0.080 0.000 1.181 89 A CA 1.592 53.590 52.037 -0.064 0.000 0.627 89 A CB -0.879 18.087 19.000 -0.056 0.000 0.818 89 A HN 0.395 nan 8.150 nan 0.000 0.445 90 L N -0.724 120.448 121.223 -0.085 0.000 1.994 90 L HA -0.124 4.216 4.340 0.001 0.000 0.208 90 L C 2.293 179.107 176.870 -0.092 0.000 1.071 90 L CA 2.221 56.999 54.840 -0.104 0.000 0.745 90 L CB -0.779 41.191 42.059 -0.149 0.000 0.892 90 L HN 0.377 nan 8.230 nan 0.000 0.431 91 L N -1.071 120.102 121.223 -0.082 0.000 2.013 91 L HA -0.214 4.126 4.340 0.001 0.000 0.212 91 L C 2.417 179.261 176.870 -0.044 0.000 1.073 91 L CA 2.073 56.876 54.840 -0.062 0.000 0.753 91 L CB -0.837 41.192 42.059 -0.050 0.000 0.890 91 L HN 0.141 nan 8.230 nan 0.000 0.432 92 V N -0.249 119.637 119.914 -0.046 0.000 2.231 92 V HA -0.369 3.751 4.120 0.001 0.000 0.248 92 V C 2.598 178.680 176.094 -0.020 0.000 1.054 92 V CA 2.349 64.627 62.300 -0.037 0.000 1.015 92 V CB -0.646 31.143 31.823 -0.057 0.000 0.638 92 V HN 0.494 nan 8.190 nan 0.000 0.444 93 L N -0.737 120.451 121.223 -0.058 0.000 1.990 93 L HA -0.240 4.100 4.340 0.001 0.000 0.213 93 L C 2.418 179.357 176.870 0.115 0.000 1.072 93 L CA 1.778 56.600 54.840 -0.030 0.000 0.755 93 L CB -0.652 41.330 42.059 -0.128 0.000 0.889 93 L HN 0.307 nan 8.230 nan 0.000 0.432 94 L N -1.277 119.959 121.223 0.023 0.000 2.131 94 L HA -0.170 4.170 4.340 0.001 0.000 0.210 94 L C 2.655 179.532 176.870 0.012 0.000 1.092 94 L CA 0.914 55.757 54.840 0.006 0.000 0.759 94 L CB -0.598 41.424 42.059 -0.062 0.000 0.903 94 L HN 0.198 nan 8.230 nan 0.000 0.435 95 S N 0.189 115.895 115.700 0.012 0.000 2.368 95 S HA -0.099 4.371 4.470 0.001 0.000 0.224 95 S C 2.237 176.847 174.600 0.017 0.000 1.029 95 S CA 1.110 59.313 58.200 0.004 0.000 0.988 95 S CB -0.225 62.975 63.200 -0.000 0.000 0.838 95 S HN 0.487 nan 8.310 nan 0.000 0.462 96 A N 0.445 123.307 122.820 0.071 0.000 2.019 96 A HA 0.280 4.601 4.320 0.001 0.000 0.219 96 A C 1.874 179.428 177.584 -0.051 0.000 1.164 96 A CA 1.683 53.772 52.037 0.087 0.000 0.644 96 A CB -0.780 18.411 19.000 0.319 0.000 0.805 96 A HN 0.950 nan 8.150 nan 0.000 0.449 97 G N -3.313 105.463 108.800 -0.040 0.000 2.229 97 G HA2 -0.146 3.814 3.960 0.001 0.000 0.189 97 G HA3 -0.146 3.814 3.960 0.001 0.000 0.189 97 G C 0.082 174.874 174.900 -0.181 0.000 1.000 97 G CA -0.128 44.884 45.100 -0.146 0.000 0.663 97 G HN 0.302 nan 8.290 nan 0.000 0.493 98 F N 1.423 121.354 119.950 -0.033 0.000 2.490 98 F HA 0.480 5.008 4.527 0.002 0.000 0.336 98 F C 1.129 176.928 175.800 -0.001 0.000 1.178 98 F CA 0.155 58.154 58.000 -0.002 0.000 1.301 98 F CB 0.662 39.644 39.000 -0.031 0.000 1.175 98 F HN 0.034 nan 8.300 nan 0.000 0.593 99 E N 1.515 121.868 120.200 0.256 0.000 2.014 99 E HA 0.555 4.905 4.350 0.001 0.000 0.275 99 E C -1.139 175.563 176.600 0.170 0.000 0.997 99 E CA -0.423 56.060 56.400 0.138 0.000 0.804 99 E CB 0.502 30.307 29.700 0.176 0.000 1.090 99 E HN 0.679 nan 8.360 nan 0.000 0.401 100 A N 4.182 126.982 122.820 -0.033 0.000 2.387 100 A HA 0.785 5.106 4.320 0.001 0.000 0.303 100 A C -1.636 175.728 177.584 -0.367 0.000 1.145 100 A CA -0.488 51.541 52.037 -0.012 0.000 0.801 100 A CB 0.951 19.959 19.000 0.013 0.000 1.342 100 A HN 0.621 nan 8.150 nan 0.000 0.440 101 Y N -1.133 119.179 120.300 0.018 0.000 2.624 101 Y HA 0.469 5.019 4.550 0.000 0.000 0.334 101 Y C -0.262 175.596 175.900 -0.070 0.000 1.155 101 Y CA -0.527 57.544 58.100 -0.050 0.000 1.046 101 Y CB 1.873 40.312 38.460 -0.036 0.000 1.316 101 Y HN 0.795 nan 8.280 nan 0.000 0.457 102 E N 1.523 121.741 120.200 0.031 0.000 2.191 102 E HA 0.421 4.771 4.350 0.001 0.000 0.278 102 E C -1.368 175.341 176.600 0.182 0.000 0.972 102 E CA -1.075 55.336 56.400 0.018 0.000 0.804 102 E CB 1.281 30.873 29.700 -0.180 0.000 1.110 102 E HN 0.590 nan 8.360 nan 0.000 0.394 103 L N 4.052 125.364 121.223 0.148 0.000 2.562 103 L HA 0.186 4.527 4.340 0.001 0.000 0.271 103 L C -0.222 176.783 176.870 0.225 0.000 1.167 103 L CA 0.550 55.478 54.840 0.146 0.000 0.917 103 L CB 0.003 42.116 42.059 0.091 0.000 1.187 103 L HN 0.633 nan 8.230 nan 0.000 0.482 104 A N 0.000 122.944 122.820 0.207 0.000 2.254 104 A HA 0.000 4.320 4.320 0.001 0.000 0.244 104 A CA 0.000 52.082 52.037 0.075 0.000 0.836 104 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486