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 2w88_1_A DATA FIRST_RESID 0 DATA SEQUENCE METFTVKMGA DSGLLQFEPA NVTVHPGDTV KWVNNKLPPH NILFDDKQVP DATA SEQUENCE GASKELADKL SHSQLMFSPG ESYEITFSSD FPAGTYTYYC APHRGAGMVG DATA SEQUENCE KITVEG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.287 176.300 -0.021 0.000 1.140 0 M CA 0.000 55.306 55.300 0.009 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 1 E N 2.038 122.228 120.200 -0.016 0.000 2.416 1 E HA 0.733 5.087 4.350 0.008 0.000 0.273 1 E C -1.201 175.319 176.600 -0.134 0.000 0.935 1 E CA -1.109 55.211 56.400 -0.133 0.000 0.784 1 E CB 2.416 31.958 29.700 -0.263 0.000 1.301 1 E HN 0.443 nan 8.360 nan 0.000 0.454 2 T N 1.477 115.895 114.554 -0.227 0.000 2.791 2 T HA 0.406 4.760 4.350 0.008 0.000 0.288 2 T C -1.172 173.367 174.700 -0.269 0.000 0.999 2 T CA -0.559 61.449 62.100 -0.153 0.000 0.952 2 T CB 0.029 68.831 68.868 -0.110 0.000 0.938 2 T HN 0.226 nan 8.240 nan 0.000 0.444 3 F N 2.309 122.171 119.950 -0.146 0.000 2.411 3 F HA 0.331 4.862 4.527 0.007 0.000 0.355 3 F C 1.327 177.000 175.800 -0.211 0.000 1.117 3 F CA -0.674 57.229 58.000 -0.162 0.000 1.139 3 F CB 0.871 39.759 39.000 -0.186 0.000 1.120 3 F HN 0.327 nan 8.300 nan 0.000 0.493 4 T N 3.916 118.453 114.554 -0.028 0.000 2.780 4 T HA 0.430 4.785 4.350 0.008 0.000 0.294 4 T C -0.244 174.417 174.700 -0.065 0.000 0.949 4 T CA -0.413 61.645 62.100 -0.071 0.000 1.074 4 T CB 0.922 69.766 68.868 -0.041 0.000 0.910 4 T HN 0.225 nan 8.240 nan 0.000 0.501 5 V N 5.096 124.923 119.914 -0.145 0.000 2.384 5 V HA 0.316 4.440 4.120 0.008 0.000 0.287 5 V C 0.282 176.462 176.094 0.144 0.000 1.020 5 V CA -0.955 61.330 62.300 -0.025 0.000 0.850 5 V CB 1.527 33.260 31.823 -0.151 0.000 0.987 5 V HN 0.752 nan 8.190 nan 0.000 0.436 6 K N 5.084 125.572 120.400 0.147 0.000 2.322 6 K HA 0.413 4.738 4.320 0.008 0.000 0.283 6 K C -0.192 176.478 176.600 0.116 0.000 1.042 6 K CA 0.023 56.380 56.287 0.117 0.000 0.958 6 K CB 0.653 33.185 32.500 0.054 0.000 0.984 6 K HN 0.594 nan 8.250 nan 0.000 0.473 7 M N 2.940 122.548 119.600 0.013 0.000 2.664 7 M HA 0.191 4.675 4.480 0.008 0.000 0.332 7 M C 0.018 175.957 176.300 -0.602 0.000 1.354 7 M CA -0.083 54.993 55.300 -0.373 0.000 1.399 7 M CB 0.723 33.152 32.600 -0.285 0.000 1.224 7 M HN 0.889 nan 8.290 nan 0.000 0.479 8 G N 1.981 110.478 108.800 -0.506 0.000 3.448 8 G HA2 0.121 4.086 3.960 0.008 0.000 0.685 8 G HA3 0.121 4.086 3.960 0.008 0.000 0.685 8 G C -0.500 174.330 174.900 -0.117 0.000 1.151 8 G CA -0.600 44.335 45.100 -0.275 0.000 1.023 8 G HN 0.941 nan 8.290 nan 0.000 0.499 9 A N 2.185 124.952 122.820 -0.088 0.000 2.466 9 A HA 0.541 4.866 4.320 0.008 0.000 0.238 9 A C 1.448 179.019 177.584 -0.022 0.000 1.074 9 A CA 0.884 52.898 52.037 -0.038 0.000 0.774 9 A CB 0.279 19.263 19.000 -0.027 0.000 1.015 9 A HN 0.730 nan 8.150 nan 0.000 0.498 10 D N 1.050 121.445 120.400 -0.007 0.000 2.116 10 D HA -0.181 4.463 4.640 0.008 0.000 0.193 10 D C 2.383 178.680 176.300 -0.004 0.000 0.998 10 D CA 2.168 56.167 54.000 -0.001 0.000 0.836 10 D CB -0.391 40.411 40.800 0.004 0.000 0.951 10 D HN 0.728 nan 8.370 nan 0.000 0.449 11 S N -0.702 114.994 115.700 -0.006 0.000 2.413 11 S HA -0.151 4.323 4.470 0.008 0.000 0.237 11 S C 1.901 176.493 174.600 -0.013 0.000 1.044 11 S CA 1.879 60.074 58.200 -0.008 0.000 1.024 11 S CB -0.390 62.804 63.200 -0.009 0.000 0.829 11 S HN 0.450 nan 8.310 nan 0.000 0.475 12 G N 0.250 109.039 108.800 -0.020 0.000 2.211 12 G HA2 -0.175 3.790 3.960 0.008 0.000 0.201 12 G HA3 -0.175 3.790 3.960 0.008 0.000 0.201 12 G C -0.025 174.847 174.900 -0.047 0.000 0.997 12 G CA -0.104 44.980 45.100 -0.027 0.000 0.652 12 G HN 0.523 nan 8.290 nan 0.000 0.500 13 L N 1.248 122.443 121.223 -0.046 0.000 2.485 13 L HA 0.274 4.618 4.340 0.008 0.000 0.275 13 L C 1.174 177.987 176.870 -0.096 0.000 1.207 13 L CA -0.150 54.655 54.840 -0.059 0.000 0.855 13 L CB 0.591 42.626 42.059 -0.040 0.000 1.114 13 L HN 0.102 nan 8.230 nan 0.000 0.485 14 L N 4.778 125.927 121.223 -0.124 0.000 2.391 14 L HA 0.176 4.521 4.340 0.008 0.000 0.249 14 L C -0.083 176.698 176.870 -0.147 0.000 1.308 14 L CA 0.138 54.865 54.840 -0.187 0.000 1.209 14 L CB -0.551 41.349 42.059 -0.266 0.000 1.401 14 L HN 0.681 nan 8.230 nan 0.000 0.416 15 Q N 0.475 120.176 119.800 -0.166 0.000 2.495 15 Q HA 0.520 4.864 4.340 0.008 0.000 0.287 15 Q C -1.163 174.710 176.000 -0.212 0.000 1.078 15 Q CA -0.860 54.875 55.803 -0.114 0.000 0.793 15 Q CB 2.289 31.019 28.738 -0.012 0.000 1.459 15 Q HN 0.099 nan 8.270 nan 0.000 0.422 16 F N 1.672 121.638 119.950 0.027 0.000 2.427 16 F HA 0.205 4.737 4.527 0.008 0.000 0.352 16 F C 0.450 176.292 175.800 0.069 0.000 1.100 16 F CA -0.154 57.902 58.000 0.094 0.000 1.191 16 F CB 0.789 39.930 39.000 0.235 0.000 1.128 16 F HN 0.395 nan 8.300 nan 0.000 0.533 17 E N 4.792 125.122 120.200 0.218 0.000 2.224 17 E HA 0.491 4.846 4.350 0.008 0.000 0.265 17 E C -3.121 173.557 176.600 0.130 0.000 0.878 17 E CA -2.600 53.885 56.400 0.143 0.000 0.759 17 E CB 2.081 31.825 29.700 0.073 0.000 1.164 17 E HN 0.146 nan 8.360 nan 0.000 0.414 18 P HA 0.073 nan 4.420 nan 0.000 0.275 18 P C 0.172 177.556 177.300 0.141 0.000 1.227 18 P CA -0.147 63.012 63.100 0.098 0.000 0.781 18 P CB 1.645 33.383 31.700 0.063 0.000 0.906 19 A N 3.708 126.605 122.820 0.128 0.000 1.898 19 A HA -0.083 4.241 4.320 0.008 0.000 0.216 19 A C 0.851 178.473 177.584 0.063 0.000 1.181 19 A CA 1.254 53.366 52.037 0.125 0.000 0.620 19 A CB -0.663 18.388 19.000 0.085 0.000 0.819 19 A HN 0.571 nan 8.150 nan 0.000 0.442 20 N N -0.414 118.306 118.700 0.034 0.000 2.400 20 N HA 0.524 5.269 4.740 0.008 0.000 0.288 20 N C -1.287 174.199 175.510 -0.040 0.000 1.024 20 N CA -0.102 52.949 53.050 0.001 0.000 0.894 20 N CB 2.006 40.487 38.487 -0.011 0.000 1.173 20 N HN 0.011 nan 8.380 nan 0.000 0.487 21 V N 0.777 120.631 119.914 -0.100 0.000 2.789 21 V HA 0.525 4.650 4.120 0.008 0.000 0.311 21 V C -0.066 175.820 176.094 -0.347 0.000 1.073 21 V CA -0.735 61.412 62.300 -0.255 0.000 0.921 21 V CB 2.192 33.805 31.823 -0.350 0.000 1.009 21 V HN 0.558 nan 8.190 nan 0.000 0.426 22 T N 3.725 118.008 114.554 -0.451 0.000 2.779 22 T HA 0.701 5.056 4.350 0.008 0.000 0.280 22 T C -0.263 173.949 174.700 -0.813 0.000 0.987 22 T CA -0.454 61.354 62.100 -0.486 0.000 0.966 22 T CB 1.551 70.234 68.868 -0.308 0.000 0.933 22 T HN 0.872 nan 8.240 nan 0.000 0.442 23 V N 1.077 120.509 119.914 -0.803 0.000 3.126 23 V HA 0.771 4.896 4.120 0.008 0.000 0.314 23 V C -1.215 174.456 176.094 -0.705 0.000 1.138 23 V CA -1.163 60.631 62.300 -0.843 0.000 1.034 23 V CB 1.659 33.048 31.823 -0.724 0.000 1.075 23 V HN 0.941 nan 8.190 nan 0.000 0.442 24 H N 0.448 119.462 119.070 -0.093 0.000 2.573 24 H HA 0.666 5.226 4.556 0.007 0.000 0.351 24 H C -2.737 172.573 175.328 -0.030 0.000 1.163 24 H CA -2.164 53.858 56.048 -0.044 0.000 1.205 24 H CB 1.333 31.100 29.762 0.009 0.000 1.605 24 H HN 0.500 nan 8.280 nan 0.000 0.525 25 P HA -0.034 nan 4.420 nan 0.000 0.263 25 P C 0.948 178.295 177.300 0.078 0.000 1.175 25 P CA 1.717 64.864 63.100 0.079 0.000 0.761 25 P CB 0.466 32.219 31.700 0.089 0.000 0.794 26 G N 1.658 110.488 108.800 0.050 0.000 2.234 26 G HA2 -0.177 3.787 3.960 0.008 0.000 0.235 26 G HA3 -0.177 3.787 3.960 0.008 0.000 0.235 26 G C 0.086 175.008 174.900 0.036 0.000 0.997 26 G CA -0.210 44.911 45.100 0.035 0.000 0.623 26 G HN 0.499 nan 8.290 nan 0.000 0.514 27 D N 0.649 121.093 120.400 0.074 0.000 2.411 27 D HA 0.650 5.295 4.640 0.008 0.000 0.251 27 D C 0.348 176.700 176.300 0.087 0.000 1.201 27 D CA 0.616 54.682 54.000 0.111 0.000 0.996 27 D CB 1.004 41.938 40.800 0.223 0.000 1.101 27 D HN 0.123 nan 8.370 nan 0.000 0.504 28 T N -0.191 114.423 114.554 0.100 0.000 2.921 28 T HA 0.402 4.757 4.350 0.008 0.000 0.297 28 T C -0.517 174.200 174.700 0.029 0.000 1.013 28 T CA -0.657 61.455 62.100 0.018 0.000 0.990 28 T CB 1.530 70.362 68.868 -0.060 0.000 1.023 28 T HN -0.017 nan 8.240 nan 0.000 0.447 29 V N 3.605 123.469 119.914 -0.082 0.000 2.439 29 V HA 0.531 4.656 4.120 0.008 0.000 0.282 29 V C 0.181 175.979 176.094 -0.494 0.000 1.039 29 V CA -0.612 61.484 62.300 -0.340 0.000 0.913 29 V CB 1.475 32.948 31.823 -0.583 0.000 0.983 29 V HN 0.660 nan 8.190 nan 0.000 0.460 30 K N 4.838 124.968 120.400 -0.449 0.000 2.450 30 K HA 0.292 4.617 4.320 0.008 0.000 0.257 30 K C -1.406 175.043 176.600 -0.252 0.000 0.953 30 K CA -0.492 55.643 56.287 -0.254 0.000 0.844 30 K CB 1.210 33.639 32.500 -0.117 0.000 1.103 30 K HN 0.653 nan 8.250 nan 0.000 0.429 31 W N 4.303 125.603 121.300 0.000 0.000 2.338 31 W HA 0.283 4.947 4.660 0.005 0.000 0.307 31 W C -0.240 176.318 176.519 0.065 0.000 1.167 31 W CA -0.677 56.708 57.345 0.066 0.000 1.208 31 W CB 1.544 31.064 29.460 0.099 0.000 1.228 31 W HN 0.101 nan 8.180 nan 0.000 0.499 32 V N 4.059 124.123 119.914 0.250 0.000 2.448 32 V HA 0.081 4.205 4.120 0.008 0.000 0.295 32 V C 0.250 176.433 176.094 0.148 0.000 1.025 32 V CA -1.088 61.308 62.300 0.159 0.000 0.859 32 V CB 1.496 33.375 31.823 0.093 0.000 0.988 32 V HN 0.357 nan 8.190 nan 0.000 0.431 33 N N 3.918 122.697 118.700 0.131 0.000 2.452 33 N HA 0.076 4.821 4.740 0.008 0.000 0.266 33 N C 0.272 175.841 175.510 0.099 0.000 1.209 33 N CA 0.573 53.699 53.050 0.127 0.000 0.929 33 N CB 0.603 39.166 38.487 0.127 0.000 1.063 33 N HN 0.807 nan 8.380 nan 0.000 0.472 34 N N 2.390 121.139 118.700 0.081 0.000 2.871 34 N HA 0.237 4.982 4.740 0.008 0.000 0.204 34 N C -0.944 174.611 175.510 0.075 0.000 1.233 34 N CA 0.621 53.705 53.050 0.057 0.000 1.124 34 N CB 0.328 38.827 38.487 0.020 0.000 1.414 34 N HN 0.253 nan 8.380 nan 0.000 0.511 35 K N 1.320 121.762 120.400 0.069 0.000 2.118 35 K HA 0.371 4.696 4.320 0.008 0.000 0.254 35 K C -0.229 176.472 176.600 0.168 0.000 0.961 35 K CA -0.665 55.670 56.287 0.080 0.000 0.876 35 K CB 0.941 33.456 32.500 0.026 0.000 1.077 35 K HN 0.439 nan 8.250 nan 0.000 0.440 36 L N 0.934 122.206 121.223 0.081 0.000 3.795 36 L HA -0.212 4.132 4.340 0.008 0.000 0.489 36 L C -1.821 175.003 176.870 -0.076 0.000 1.259 36 L CA -0.378 54.476 54.840 0.023 0.000 0.765 36 L CB -1.431 40.611 42.059 -0.028 0.000 1.519 36 L HN 0.370 nan 8.230 nan 0.000 0.842 37 P HA 0.231 nan 4.420 nan 0.000 0.273 37 P C -2.249 174.828 177.300 -0.372 0.000 1.250 37 P CA -0.898 61.967 63.100 -0.392 0.000 0.793 37 P CB -0.012 31.595 31.700 -0.155 0.000 1.011 38 P HA 0.305 nan 4.420 nan 0.000 0.284 38 P C -0.690 176.109 177.300 -0.835 0.000 1.258 38 P CA 0.069 62.611 63.100 -0.930 0.000 0.824 38 P CB 0.875 31.705 31.700 -1.450 0.000 1.038 39 H N 0.968 119.875 119.070 -0.271 0.000 2.797 39 H HA 0.456 5.015 4.556 0.006 0.000 0.372 39 H C 0.085 175.322 175.328 -0.151 0.000 1.168 39 H CA -0.412 55.532 56.048 -0.173 0.000 1.163 39 H CB 2.303 32.000 29.762 -0.108 0.000 1.778 39 H HN 0.543 nan 8.280 nan 0.000 0.551 40 N N 0.439 119.153 118.700 0.024 0.000 2.902 40 N HA 0.382 5.126 4.740 0.008 0.000 0.268 40 N C -1.376 174.108 175.510 -0.044 0.000 1.450 40 N CA -0.768 52.270 53.050 -0.019 0.000 0.819 40 N CB 1.312 39.771 38.487 -0.046 0.000 1.540 40 N HN 0.484 nan 8.380 nan 0.000 0.545 41 I N 0.292 120.750 120.570 -0.188 0.000 2.439 41 I HA 0.372 4.547 4.170 0.008 0.000 0.283 41 I C -0.973 174.887 176.117 -0.428 0.000 1.023 41 I CA -0.353 60.706 61.300 -0.402 0.000 1.100 41 I CB 1.338 38.870 38.000 -0.779 0.000 1.238 41 I HN 0.309 nan 8.210 nan 0.000 0.445 42 L N 6.026 126.904 121.223 -0.575 0.000 2.341 42 L HA 0.591 4.936 4.340 0.008 0.000 0.278 42 L C -1.089 175.478 176.870 -0.506 0.000 1.005 42 L CA -0.555 53.968 54.840 -0.528 0.000 0.818 42 L CB 1.566 43.159 42.059 -0.778 0.000 1.259 42 L HN 0.341 nan 8.230 nan 0.000 0.418 43 F N 0.674 120.637 119.950 0.022 0.000 2.426 43 F HA 0.266 4.797 4.527 0.007 0.000 0.348 43 F C 0.444 176.345 175.800 0.169 0.000 1.124 43 F CA -0.748 57.350 58.000 0.164 0.000 1.008 43 F CB 1.322 40.436 39.000 0.190 0.000 1.139 43 F HN 0.428 nan 8.300 nan 0.000 0.452 44 D N 2.692 123.315 120.400 0.373 0.000 2.399 44 D HA -0.029 4.616 4.640 0.008 0.000 0.241 44 D C 1.249 177.667 176.300 0.197 0.000 1.133 44 D CA 0.025 54.182 54.000 0.262 0.000 0.890 44 D CB 0.840 41.765 40.800 0.208 0.000 1.201 44 D HN 0.638 nan 8.370 nan 0.000 0.432 45 D N 3.175 123.656 120.400 0.134 0.000 2.191 45 D HA -0.309 4.335 4.640 0.008 0.000 0.190 45 D C 0.930 177.270 176.300 0.066 0.000 1.007 45 D CA 1.495 55.546 54.000 0.085 0.000 0.865 45 D CB -0.171 40.664 40.800 0.058 0.000 0.929 45 D HN 0.488 nan 8.370 nan 0.000 0.447 46 K N -0.263 120.176 120.400 0.065 0.000 2.487 46 K HA 0.036 4.360 4.320 0.008 0.000 0.192 46 K C 1.461 178.089 176.600 0.046 0.000 1.027 46 K CA 0.219 56.531 56.287 0.041 0.000 1.054 46 K CB 0.294 32.812 32.500 0.031 0.000 0.824 46 K HN 0.182 nan 8.250 nan 0.000 0.510 47 Q N 0.630 120.484 119.800 0.090 0.000 2.204 47 Q HA 0.076 4.421 4.340 0.008 0.000 0.209 47 Q C 0.155 176.208 176.000 0.088 0.000 0.861 47 Q CA 0.126 55.998 55.803 0.115 0.000 0.971 47 Q CB 0.822 29.681 28.738 0.201 0.000 1.095 47 Q HN 0.140 nan 8.270 nan 0.000 0.486 48 V N -3.334 116.570 119.914 -0.017 0.000 3.040 48 V HA 0.672 4.796 4.120 0.008 0.000 0.312 48 V C -2.898 173.047 176.094 -0.248 0.000 1.115 48 V CA -3.070 59.091 62.300 -0.233 0.000 0.998 48 V CB 1.859 33.560 31.823 -0.203 0.000 1.042 48 V HN -0.192 nan 8.190 nan 0.000 0.433 49 P HA 0.252 nan 4.420 nan 0.000 0.260 49 P C 0.965 178.196 177.300 -0.114 0.000 1.172 49 P CA 2.115 65.089 63.100 -0.211 0.000 0.760 49 P CB 0.436 32.013 31.700 -0.204 0.000 0.773 50 G N 3.817 112.576 108.800 -0.070 0.000 2.155 50 G HA2 -0.154 3.810 3.960 0.008 0.000 0.257 50 G HA3 -0.154 3.810 3.960 0.008 0.000 0.257 50 G C 0.666 175.544 174.900 -0.037 0.000 0.983 50 G CA 0.432 45.506 45.100 -0.043 0.000 0.676 50 G HN 0.943 nan 8.290 nan 0.000 0.528 51 A N -1.490 121.305 122.820 -0.041 0.000 2.704 51 A HA -0.013 4.311 4.320 0.008 0.000 0.299 51 A C 1.217 178.793 177.584 -0.014 0.000 1.507 51 A CA 2.043 54.068 52.037 -0.020 0.000 0.776 51 A CB -1.731 17.264 19.000 -0.008 0.000 1.027 51 A HN 2.332 nan 8.150 nan 0.000 0.475 52 S N -0.632 115.053 115.700 -0.026 0.000 2.422 52 S HA 0.344 4.819 4.470 0.008 0.000 0.283 52 S C 1.202 175.799 174.600 -0.004 0.000 1.163 52 S CA 0.235 58.422 58.200 -0.021 0.000 1.054 52 S CB 0.728 63.905 63.200 -0.039 0.000 0.967 52 S HN 0.555 nan 8.310 nan 0.000 0.499 53 K N 3.790 124.194 120.400 0.006 0.000 2.057 53 K HA -0.110 4.214 4.320 0.008 0.000 0.206 53 K C 1.814 178.421 176.600 0.013 0.000 1.050 53 K CA 1.277 57.576 56.287 0.021 0.000 0.935 53 K CB -0.171 32.342 32.500 0.021 0.000 0.715 53 K HN 0.821 nan 8.250 nan 0.000 0.439 54 E N 0.533 120.730 120.200 -0.005 0.000 2.086 54 E HA -0.245 4.109 4.350 0.008 0.000 0.200 54 E C 2.052 178.636 176.600 -0.026 0.000 1.012 54 E CA 1.499 57.889 56.400 -0.017 0.000 0.812 54 E CB -0.079 29.603 29.700 -0.030 0.000 0.743 54 E HN 0.192 nan 8.360 nan 0.000 0.453 55 L N 0.497 121.696 121.223 -0.040 0.000 2.056 55 L HA -0.054 4.290 4.340 0.008 0.000 0.207 55 L C 2.202 179.063 176.870 -0.016 0.000 1.078 55 L CA 2.100 56.904 54.840 -0.059 0.000 0.749 55 L CB -0.646 41.368 42.059 -0.074 0.000 0.901 55 L HN 0.076 nan 8.230 nan 0.000 0.433 56 A N -0.903 121.930 122.820 0.022 0.000 1.972 56 A HA -0.199 4.126 4.320 0.008 0.000 0.219 56 A C 1.960 179.614 177.584 0.117 0.000 1.169 56 A CA 1.895 53.985 52.037 0.089 0.000 0.635 56 A CB -0.707 18.377 19.000 0.140 0.000 0.810 56 A HN 0.526 nan 8.150 nan 0.000 0.446 57 D N -0.604 119.838 120.400 0.070 0.000 2.120 57 D HA -0.067 4.578 4.640 0.008 0.000 0.202 57 D C 1.901 178.232 176.300 0.052 0.000 0.972 57 D CA 1.172 55.208 54.000 0.060 0.000 0.837 57 D CB -0.287 40.531 40.800 0.031 0.000 0.989 57 D HN 0.421 nan 8.370 nan 0.000 0.469 58 K N 0.224 120.641 120.400 0.030 0.000 2.089 58 K HA -0.112 4.212 4.320 0.008 0.000 0.210 58 K C 2.069 178.718 176.600 0.083 0.000 1.048 58 K CA 0.938 57.243 56.287 0.031 0.000 0.926 58 K CB -0.057 32.437 32.500 -0.011 0.000 0.714 58 K HN 0.130 nan 8.250 nan 0.000 0.448 59 L N 0.202 121.473 121.223 0.079 0.000 2.270 59 L HA 0.006 4.350 4.340 0.008 0.000 0.210 59 L C 0.745 177.825 176.870 0.350 0.000 1.104 59 L CA -0.021 54.898 54.840 0.131 0.000 0.804 59 L CB -0.061 41.866 42.059 -0.219 0.000 0.937 59 L HN -0.030 nan 8.230 nan 0.000 0.450 60 S N -0.190 115.696 115.700 0.310 0.000 2.549 60 S HA 0.009 4.483 4.470 0.008 0.000 0.283 60 S C 0.157 174.763 174.600 0.009 0.000 1.320 60 S CA -0.094 58.247 58.200 0.234 0.000 1.058 60 S CB 0.169 63.451 63.200 0.137 0.000 0.882 60 S HN 0.201 nan 8.310 nan 0.000 0.498 61 H N 2.537 121.460 119.070 -0.244 0.000 2.632 61 H HA 0.269 4.830 4.556 0.010 0.000 0.258 61 H C 0.907 176.062 175.328 -0.288 0.000 1.278 61 H CA -0.384 55.394 56.048 -0.451 0.000 1.352 61 H CB 0.208 29.413 29.762 -0.927 0.000 1.418 61 H HN 0.679 nan 8.280 nan 0.000 0.513 62 S N 2.445 118.001 115.700 -0.240 0.000 2.414 62 S HA -0.034 4.441 4.470 0.008 0.000 0.227 62 S C 0.719 175.246 174.600 -0.122 0.000 1.022 62 S CA -0.006 58.104 58.200 -0.149 0.000 0.958 62 S CB 0.053 63.181 63.200 -0.121 0.000 0.797 62 S HN 0.611 nan 8.310 nan 0.000 0.493 63 Q N 1.433 121.094 119.800 -0.232 0.000 2.315 63 Q HA 0.237 4.581 4.340 0.008 0.000 0.289 63 Q C -0.376 175.656 176.000 0.053 0.000 1.044 63 Q CA 0.148 55.878 55.803 -0.121 0.000 0.920 63 Q CB 0.382 28.985 28.738 -0.226 0.000 1.214 63 Q HN 0.467 nan 8.270 nan 0.000 0.392 64 L N 2.364 123.621 121.223 0.057 0.000 2.439 64 L HA 0.204 4.549 4.340 0.008 0.000 0.269 64 L C 0.288 177.190 176.870 0.054 0.000 1.179 64 L CA 0.229 55.066 54.840 -0.005 0.000 0.828 64 L CB 0.206 42.213 42.059 -0.087 0.000 1.106 64 L HN 0.488 nan 8.230 nan 0.000 0.467 65 M N 1.920 121.468 119.600 -0.086 0.000 2.167 65 M HA 0.266 4.751 4.480 0.008 0.000 0.333 65 M C -0.316 175.907 176.300 -0.128 0.000 1.030 65 M CA -0.087 55.209 55.300 -0.007 0.000 0.963 65 M CB 1.646 34.241 32.600 -0.007 0.000 1.589 65 M HN 0.467 nan 8.290 nan 0.000 0.431 66 F N -0.230 119.738 119.950 0.030 0.000 2.399 66 F HA 0.121 4.651 4.527 0.005 0.000 0.282 66 F C 1.445 177.261 175.800 0.027 0.000 1.027 66 F CA 0.087 58.095 58.000 0.014 0.000 1.333 66 F CB 0.363 39.366 39.000 0.005 0.000 1.132 66 F HN 0.462 nan 8.300 nan 0.000 0.590 67 S N 1.627 117.465 115.700 0.231 0.000 2.565 67 S HA 0.368 4.843 4.470 0.008 0.000 0.274 67 S C -2.705 171.961 174.600 0.111 0.000 1.309 67 S CA -1.641 56.648 58.200 0.147 0.000 1.043 67 S CB 0.765 64.033 63.200 0.113 0.000 0.939 67 S HN -0.174 nan 8.310 nan 0.000 0.504 68 P HA 0.308 nan 4.420 nan 0.000 0.266 68 P C 1.167 178.511 177.300 0.073 0.000 1.195 68 P CA 0.912 64.060 63.100 0.081 0.000 0.768 68 P CB 0.293 32.033 31.700 0.067 0.000 0.838 69 G N 1.334 110.178 108.800 0.073 0.000 2.279 69 G HA2 -0.236 3.728 3.960 0.008 0.000 0.223 69 G HA3 -0.236 3.728 3.960 0.008 0.000 0.223 69 G C 0.264 175.210 174.900 0.076 0.000 1.015 69 G CA -0.250 44.890 45.100 0.067 0.000 0.621 69 G HN 0.585 nan 8.290 nan 0.000 0.506 70 E N 1.599 121.850 120.200 0.085 0.000 2.442 70 E HA 0.444 4.798 4.350 0.008 0.000 0.262 70 E C 0.640 177.297 176.600 0.096 0.000 1.004 70 E CA 0.829 57.282 56.400 0.088 0.000 0.928 70 E CB 0.355 30.110 29.700 0.091 0.000 0.937 70 E HN 0.691 nan 8.360 nan 0.000 0.446 71 S N 2.807 118.568 115.700 0.103 0.000 2.651 71 S HA 0.589 5.064 4.470 0.008 0.000 0.279 71 S C -1.517 173.201 174.600 0.197 0.000 1.148 71 S CA -0.929 57.357 58.200 0.144 0.000 0.837 71 S CB 1.487 64.760 63.200 0.121 0.000 1.138 71 S HN 0.518 nan 8.310 nan 0.000 0.478 72 Y N 0.252 120.606 120.300 0.091 0.000 2.442 72 Y HA 0.498 5.052 4.550 0.006 0.000 0.330 72 Y C -1.754 174.288 175.900 0.237 0.000 1.100 72 Y CA -0.744 57.416 58.100 0.099 0.000 1.034 72 Y CB 1.456 39.872 38.460 -0.072 0.000 1.285 72 Y HN 0.911 nan 8.280 nan 0.000 0.440 73 E N 6.510 126.549 120.200 -0.269 0.000 2.195 73 E HA 0.605 4.959 4.350 0.008 0.000 0.271 73 E C -1.231 175.014 176.600 -0.592 0.000 0.923 73 E CA -0.948 55.255 56.400 -0.328 0.000 0.790 73 E CB 2.859 32.462 29.700 -0.162 0.000 1.155 73 E HN 0.563 nan 8.360 nan 0.000 0.402 74 I N 1.768 122.064 120.570 -0.456 0.000 2.389 74 I HA 0.171 4.346 4.170 0.008 0.000 0.288 74 I C -0.165 175.597 176.117 -0.593 0.000 0.999 74 I CA -0.531 60.442 61.300 -0.545 0.000 1.129 74 I CB 2.120 39.773 38.000 -0.579 0.000 1.288 74 I HN 0.415 nan 8.210 nan 0.000 0.444 75 T N 5.706 119.922 114.554 -0.564 0.000 2.758 75 T HA 0.463 4.817 4.350 0.008 0.000 0.285 75 T C -0.567 173.643 174.700 -0.817 0.000 0.981 75 T CA -0.320 61.495 62.100 -0.475 0.000 0.965 75 T CB 0.192 68.922 68.868 -0.228 0.000 0.927 75 T HN 0.232 nan 8.240 nan 0.000 0.448 76 F N 4.847 124.385 119.950 -0.687 0.000 2.567 76 F HA 0.289 4.820 4.527 0.006 0.000 0.352 76 F C 1.635 177.095 175.800 -0.567 0.000 1.229 76 F CA -0.641 56.717 58.000 -1.070 0.000 1.228 76 F CB -0.126 38.443 39.000 -0.719 0.000 1.568 76 F HN 0.716 nan 8.300 nan 0.000 0.634 77 S N 0.045 115.551 115.700 -0.324 0.000 2.606 77 S HA 0.032 4.506 4.470 0.008 0.000 0.257 77 S C 1.369 176.102 174.600 0.222 0.000 1.327 77 S CA -0.200 58.036 58.200 0.059 0.000 0.984 77 S CB 0.900 64.188 63.200 0.148 0.000 0.941 77 S HN 0.539 nan 8.310 nan 0.000 0.576 78 S N -0.628 115.175 115.700 0.172 0.000 2.660 78 S HA 0.006 4.480 4.470 0.008 0.000 0.228 78 S C 0.452 175.165 174.600 0.188 0.000 0.966 78 S CA 0.264 58.565 58.200 0.167 0.000 0.940 78 S CB -0.545 62.718 63.200 0.104 0.000 0.773 78 S HN 0.690 nan 8.310 nan 0.000 0.535 79 D N 0.956 121.502 120.400 0.244 0.000 2.234 79 D HA 0.123 4.767 4.640 0.008 0.000 0.205 79 D C -0.137 176.247 176.300 0.140 0.000 0.962 79 D CA 0.314 54.401 54.000 0.144 0.000 0.855 79 D CB -0.259 40.579 40.800 0.062 0.000 0.951 79 D HN 0.410 nan 8.370 nan 0.000 0.500 80 F N 2.471 122.476 119.950 0.091 0.000 2.495 80 F HA 0.203 4.735 4.527 0.009 0.000 0.365 80 F C -1.468 174.437 175.800 0.174 0.000 1.090 80 F CA -2.274 55.823 58.000 0.161 0.000 1.235 80 F CB 0.064 39.197 39.000 0.222 0.000 1.119 80 F HN -0.185 nan 8.300 nan 0.000 0.562 81 P HA 0.255 nan 4.420 nan 0.000 0.275 81 P C -0.764 176.693 177.300 0.262 0.000 1.227 81 P CA -0.413 62.807 63.100 0.201 0.000 0.781 81 P CB 0.874 32.633 31.700 0.098 0.000 0.906 82 A N 2.105 125.025 122.820 0.167 0.000 2.406 82 A HA 0.614 4.939 4.320 0.008 0.000 0.243 82 A C 0.849 178.498 177.584 0.108 0.000 1.082 82 A CA 0.831 52.953 52.037 0.143 0.000 0.786 82 A CB -0.792 18.258 19.000 0.083 0.000 1.029 82 A HN 0.934 nan 8.150 nan 0.000 0.495 83 G N -0.866 107.992 108.800 0.096 0.000 2.318 83 G HA2 0.439 4.403 3.960 0.008 0.000 0.367 83 G HA3 0.439 4.403 3.960 0.008 0.000 0.367 83 G C -0.272 174.673 174.900 0.075 0.000 1.260 83 G CA 0.002 45.125 45.100 0.038 0.000 1.055 83 G HN 1.984 nan 8.290 nan 0.000 0.484 84 T N -1.884 112.670 114.554 -0.001 0.000 2.794 84 T HA 0.646 5.001 4.350 0.008 0.000 0.280 84 T C -1.028 173.684 174.700 0.020 0.000 0.987 84 T CA -0.436 61.710 62.100 0.076 0.000 0.993 84 T CB 1.703 70.603 68.868 0.054 0.000 0.939 84 T HN 0.717 nan 8.240 nan 0.000 0.449 85 Y N 1.346 121.750 120.300 0.173 0.000 2.721 85 Y HA 0.376 4.930 4.550 0.008 0.000 0.328 85 Y C 0.730 176.943 175.900 0.522 0.000 1.003 85 Y CA -0.915 57.401 58.100 0.360 0.000 1.275 85 Y CB 0.749 39.432 38.460 0.371 0.000 1.097 85 Y HN 0.675 nan 8.280 nan 0.000 0.514 86 T N 4.436 119.278 114.554 0.480 0.000 2.749 86 T HA 0.337 4.692 4.350 0.008 0.000 0.295 86 T C -0.625 174.266 174.700 0.318 0.000 0.936 86 T CA -0.251 62.034 62.100 0.309 0.000 1.060 86 T CB -0.141 68.819 68.868 0.152 0.000 0.904 86 T HN 0.494 nan 8.240 nan 0.000 0.500 87 Y N 1.717 121.989 120.300 -0.046 0.000 2.633 87 Y HA 0.813 5.367 4.550 0.006 0.000 0.339 87 Y C -1.017 174.819 175.900 -0.107 0.000 1.045 87 Y CA -2.087 55.775 58.100 -0.397 0.000 1.098 87 Y CB 1.234 38.956 38.460 -1.229 0.000 1.296 87 Y HN 0.695 nan 8.280 nan 0.000 0.494 88 Y N -0.836 119.383 120.300 -0.134 0.000 2.581 88 Y HA 0.587 5.141 4.550 0.008 0.000 0.337 88 Y C -1.465 174.533 175.900 0.163 0.000 1.108 88 Y CA -2.337 55.764 58.100 0.002 0.000 1.033 88 Y CB 0.792 39.247 38.460 -0.008 0.000 1.318 88 Y HN 1.083 nan 8.280 nan 0.000 0.459 89 C N 3.309 122.821 119.300 0.353 0.000 2.347 89 C HA 0.777 5.241 4.460 0.008 0.000 0.353 89 C C 1.529 176.621 174.990 0.170 0.000 1.273 89 C CA 0.346 59.491 59.018 0.212 0.000 1.861 89 C CB -0.488 27.412 27.740 0.266 0.000 2.420 89 C HN 1.125 nan 8.230 nan 0.000 0.542 90 A N 6.969 129.796 122.820 0.012 0.000 1.855 90 A HA 0.082 4.407 4.320 0.008 0.000 0.215 90 A C -0.200 177.389 177.584 0.007 0.000 1.191 90 A CA 1.507 53.600 52.037 0.094 0.000 0.613 90 A CB -1.762 17.250 19.000 0.019 0.000 0.829 90 A HN 0.749 nan 8.150 nan 0.000 0.442 91 P HA -0.139 nan 4.420 nan 0.000 0.218 91 P C 0.143 177.254 177.300 -0.315 0.000 1.146 91 P CA 1.426 64.323 63.100 -0.338 0.000 0.813 91 P CB -0.196 31.108 31.700 -0.660 0.000 0.778 92 H N -2.527 116.573 119.070 0.051 0.000 2.486 92 H HA 0.270 4.831 4.556 0.008 0.000 0.284 92 H C 1.836 177.212 175.328 0.080 0.000 1.103 92 H CA -0.485 55.593 56.048 0.050 0.000 1.089 92 H CB 0.178 29.965 29.762 0.042 0.000 1.603 92 H HN -0.092 nan 8.280 nan 0.000 0.557 93 R N 1.054 121.661 120.500 0.178 0.000 2.096 93 R HA -0.133 4.211 4.340 0.008 0.000 0.240 93 R C 2.196 178.543 176.300 0.078 0.000 1.139 93 R CA 1.568 57.754 56.100 0.143 0.000 0.952 93 R CB -0.593 29.769 30.300 0.103 0.000 0.854 93 R HN 0.539 nan 8.270 nan 0.000 0.436 94 G N -0.058 108.783 108.800 0.070 0.000 2.503 94 G HA2 -0.307 3.658 3.960 0.008 0.000 0.221 94 G HA3 -0.307 3.658 3.960 0.008 0.000 0.221 94 G C 1.381 176.310 174.900 0.048 0.000 1.131 94 G CA 1.016 46.144 45.100 0.047 0.000 0.756 94 G HN 0.512 nan 8.290 nan 0.000 0.572 95 A N -0.541 122.323 122.820 0.073 0.000 2.169 95 A HA 0.465 4.789 4.320 0.008 0.000 0.212 95 A C 1.987 179.595 177.584 0.040 0.000 1.153 95 A CA 1.301 53.367 52.037 0.047 0.000 0.756 95 A CB -0.360 18.662 19.000 0.037 0.000 0.813 95 A HN 1.701 nan 8.150 nan 0.000 0.471 96 G N -1.185 107.648 108.800 0.056 0.000 2.149 96 G HA2 -0.248 3.717 3.960 0.008 0.000 0.235 96 G HA3 -0.248 3.717 3.960 0.008 0.000 0.235 96 G C 0.183 175.128 174.900 0.075 0.000 1.018 96 G CA 0.238 45.367 45.100 0.048 0.000 0.728 96 G HN 0.543 nan 8.290 nan 0.000 0.508 97 M N 1.190 120.859 119.600 0.115 0.000 2.760 97 M HA 0.461 4.945 4.480 0.008 0.000 0.314 97 M C -0.180 176.291 176.300 0.285 0.000 1.582 97 M CA 0.352 55.740 55.300 0.146 0.000 1.484 97 M CB 0.066 32.731 32.600 0.110 0.000 1.621 97 M HN 0.036 nan 8.290 nan 0.000 0.470 98 V N 3.217 123.271 119.914 0.233 0.000 3.040 98 V HA 0.973 5.097 4.120 0.008 0.000 0.312 98 V C 0.079 176.095 176.094 -0.130 0.000 1.115 98 V CA -0.570 61.767 62.300 0.061 0.000 0.998 98 V CB 2.530 34.356 31.823 0.006 0.000 1.042 98 V HN 0.819 nan 8.190 nan 0.000 0.433 99 G N 1.826 110.187 108.800 -0.731 0.000 2.704 99 G HA2 0.656 4.621 3.960 0.008 0.000 0.293 99 G HA3 0.656 4.621 3.960 0.008 0.000 0.293 99 G C -1.883 172.613 174.900 -0.674 0.000 1.421 99 G CA -0.530 44.013 45.100 -0.927 0.000 0.870 99 G HN 0.575 nan 8.290 nan 0.000 0.492 100 K N 1.099 121.413 120.400 -0.143 0.000 2.535 100 K HA 0.533 4.857 4.320 0.008 0.000 0.250 100 K C -1.374 175.339 176.600 0.187 0.000 0.948 100 K CA -0.689 55.654 56.287 0.094 0.000 0.796 100 K CB 1.923 34.445 32.500 0.037 0.000 1.216 100 K HN 0.407 nan 8.250 nan 0.000 0.432 101 I N 2.824 123.573 120.570 0.300 0.000 2.354 101 I HA 0.213 4.388 4.170 0.008 0.000 0.292 101 I C -0.254 175.877 176.117 0.023 0.000 0.989 101 I CA -0.500 60.845 61.300 0.074 0.000 1.188 101 I CB 2.131 40.134 38.000 0.005 0.000 1.342 101 I HN 0.458 nan 8.210 nan 0.000 0.457 102 T N 5.768 120.242 114.554 -0.132 0.000 2.758 102 T HA 0.357 4.712 4.350 0.008 0.000 0.285 102 T C -0.162 174.396 174.700 -0.238 0.000 0.981 102 T CA -0.467 61.571 62.100 -0.103 0.000 0.965 102 T CB 1.299 70.109 68.868 -0.096 0.000 0.927 102 T HN 0.145 nan 8.240 nan 0.000 0.448 103 V N 3.995 123.820 119.914 -0.149 0.000 2.368 103 V HA 0.254 4.378 4.120 0.008 0.000 0.266 103 V C 0.561 176.602 176.094 -0.088 0.000 1.045 103 V CA -0.643 61.533 62.300 -0.206 0.000 0.899 103 V CB 0.734 32.480 31.823 -0.129 0.000 1.006 103 V HN 0.841 nan 8.190 nan 0.000 0.470 104 E N 4.458 124.583 120.200 -0.125 0.000 2.194 104 E HA 0.511 4.865 4.350 0.008 0.000 0.284 104 E C 0.820 177.439 176.600 0.032 0.000 1.035 104 E CA 0.465 56.840 56.400 -0.043 0.000 0.836 104 E CB 0.900 30.567 29.700 -0.054 0.000 1.070 104 E HN 0.979 nan 8.360 nan 0.000 0.401 105 G N 0.000 108.821 108.800 0.035 0.000 5.446 105 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 105 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 105 G CA 0.000 45.127 45.100 0.045 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925