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 3fb9_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMSDAFTDVA KMKKIKEEIK AHEGQVVEMT LENGRKRQKN RLGKLIEVYP DATA SEQUENCE SLFIVEFGDV EGDKQVNVYV ESFTYSDILT EKNLIHYLD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 0 G C 0.000 174.910 174.900 0.016 0.000 0.946 0 G CA 0.000 45.103 45.100 0.005 0.000 0.502 1 M N 1.821 121.424 119.600 0.005 0.000 2.252 1 M HA 0.439 4.922 4.480 0.005 0.000 0.329 1 M C 0.898 177.282 176.300 0.139 0.000 1.101 1 M CA -0.045 55.275 55.300 0.034 0.000 1.117 1 M CB 0.441 32.999 32.600 -0.070 0.000 1.563 1 M HN 0.771 nan 8.290 nan 0.000 0.445 2 S N 1.118 116.951 115.700 0.222 0.000 2.617 2 S HA -0.014 4.459 4.470 0.005 0.000 0.255 2 S C 0.926 175.620 174.600 0.156 0.000 1.318 2 S CA 0.108 58.408 58.200 0.167 0.000 0.978 2 S CB 0.607 63.893 63.200 0.145 0.000 0.961 2 S HN 0.929 nan 8.310 nan 0.000 0.582 3 D N 0.383 120.826 120.400 0.071 0.000 2.351 3 D HA -0.136 4.507 4.640 0.005 0.000 0.216 3 D C 1.754 178.038 176.300 -0.028 0.000 0.968 3 D CA 1.118 55.137 54.000 0.031 0.000 0.899 3 D CB -0.445 40.361 40.800 0.009 0.000 0.907 3 D HN 0.648 nan 8.370 nan 0.000 0.514 4 A N 0.018 122.781 122.820 -0.095 0.000 2.076 4 A HA -0.093 4.230 4.320 0.005 0.000 0.220 4 A C 1.347 178.597 177.584 -0.557 0.000 1.160 4 A CA 0.801 52.615 52.037 -0.371 0.000 0.653 4 A CB -0.733 17.920 19.000 -0.578 0.000 0.801 4 A HN 0.308 nan 8.150 nan 0.000 0.455 5 F N 0.114 120.070 119.950 0.010 0.000 2.654 5 F HA 0.140 4.670 4.527 0.005 0.000 0.303 5 F C 1.376 177.185 175.800 0.015 0.000 1.099 5 F CA 0.174 58.182 58.000 0.013 0.000 1.270 5 F CB -0.218 38.790 39.000 0.013 0.000 1.024 5 F HN 0.090 nan 8.300 nan 0.000 0.548 6 T N -2.894 111.724 114.554 0.107 0.000 2.856 6 T HA 0.019 4.372 4.350 0.005 0.000 0.306 6 T C 1.041 175.775 174.700 0.056 0.000 1.062 6 T CA -0.420 61.724 62.100 0.074 0.000 1.083 6 T CB 0.997 69.891 68.868 0.043 0.000 0.984 6 T HN -0.024 nan 8.240 nan 0.000 0.542 7 D N 0.891 121.324 120.400 0.054 0.000 2.123 7 D HA -0.086 4.557 4.640 0.005 0.000 0.196 7 D C 2.214 178.532 176.300 0.031 0.000 0.992 7 D CA 0.734 54.764 54.000 0.050 0.000 0.833 7 D CB -0.461 40.368 40.800 0.050 0.000 0.954 7 D HN 0.403 nan 8.370 nan 0.000 0.455 8 V N 1.163 121.089 119.914 0.019 0.000 2.295 8 V HA -0.250 3.873 4.120 0.005 0.000 0.246 8 V C 2.475 178.561 176.094 -0.012 0.000 1.049 8 V CA 1.824 64.127 62.300 0.004 0.000 1.024 8 V CB -0.802 31.022 31.823 0.001 0.000 0.648 8 V HN 0.198 nan 8.190 nan 0.000 0.447 9 A N -0.239 122.569 122.820 -0.020 0.000 1.865 9 A HA -0.270 4.053 4.320 0.005 0.000 0.217 9 A C 2.300 179.851 177.584 -0.055 0.000 1.191 9 A CA 2.199 54.207 52.037 -0.049 0.000 0.623 9 A CB -0.488 18.470 19.000 -0.071 0.000 0.826 9 A HN 0.540 nan 8.150 nan 0.000 0.444 10 K N -1.688 118.692 120.400 -0.034 0.000 2.057 10 K HA -0.141 4.182 4.320 0.005 0.000 0.207 10 K C 2.100 178.700 176.600 0.001 0.000 1.049 10 K CA 1.634 57.911 56.287 -0.016 0.000 0.931 10 K CB -0.273 32.248 32.500 0.036 0.000 0.714 10 K HN 0.434 nan 8.250 nan 0.000 0.440 11 M N 1.955 121.560 119.600 0.010 0.000 2.080 11 M HA -0.191 4.292 4.480 0.005 0.000 0.260 11 M C 1.997 178.268 176.300 -0.048 0.000 1.068 11 M CA 1.720 57.023 55.300 0.005 0.000 1.109 11 M CB -0.195 32.414 32.600 0.014 0.000 1.342 11 M HN -0.048 nan 8.290 nan 0.000 0.405 12 K N -0.571 119.796 120.400 -0.055 0.000 2.057 12 K HA -0.258 4.064 4.320 0.005 0.000 0.207 12 K C 2.116 178.661 176.600 -0.091 0.000 1.049 12 K CA 1.793 58.033 56.287 -0.078 0.000 0.931 12 K CB -0.179 32.282 32.500 -0.064 0.000 0.714 12 K HN 0.156 nan 8.250 nan 0.000 0.440 13 K N 1.230 121.583 120.400 -0.078 0.000 2.057 13 K HA -0.056 4.267 4.320 0.005 0.000 0.207 13 K C 1.862 178.409 176.600 -0.089 0.000 1.049 13 K CA 1.353 57.587 56.287 -0.087 0.000 0.931 13 K CB -0.252 32.199 32.500 -0.082 0.000 0.714 13 K HN 0.239 nan 8.250 nan 0.000 0.440 14 I N 0.616 121.159 120.570 -0.045 0.000 2.142 14 I HA -0.320 3.853 4.170 0.005 0.000 0.240 14 I C 2.165 178.237 176.117 -0.075 0.000 1.078 14 I CA 1.498 62.799 61.300 0.001 0.000 1.343 14 I CB -0.202 37.860 38.000 0.104 0.000 1.046 14 I HN 0.153 nan 8.210 nan 0.000 0.405 15 K N 0.432 120.730 120.400 -0.171 0.000 2.057 15 K HA -0.213 4.110 4.320 0.005 0.000 0.207 15 K C 2.045 178.529 176.600 -0.194 0.000 1.049 15 K CA 1.532 57.637 56.287 -0.304 0.000 0.931 15 K CB -0.145 32.114 32.500 -0.402 0.000 0.714 15 K HN 0.360 nan 8.250 nan 0.000 0.440 16 E N 0.688 120.790 120.200 -0.165 0.000 2.051 16 E HA -0.190 4.163 4.350 0.005 0.000 0.192 16 E C 1.943 178.425 176.600 -0.196 0.000 0.991 16 E CA 1.191 57.501 56.400 -0.151 0.000 0.799 16 E CB 0.097 29.718 29.700 -0.131 0.000 0.748 16 E HN 0.310 nan 8.360 nan 0.000 0.449 17 E N 0.389 120.426 120.200 -0.273 0.000 2.072 17 E HA -0.170 4.183 4.350 0.005 0.000 0.191 17 E C 2.153 178.420 176.600 -0.555 0.000 0.985 17 E CA 0.718 56.808 56.400 -0.516 0.000 0.801 17 E CB 0.031 29.303 29.700 -0.714 0.000 0.750 17 E HN 0.234 nan 8.360 nan 0.000 0.452 18 I N 1.420 121.797 120.570 -0.322 0.000 2.179 18 I HA -0.272 3.901 4.170 0.005 0.000 0.242 18 I C 2.545 178.616 176.117 -0.077 0.000 1.088 18 I CA 1.321 62.525 61.300 -0.161 0.000 1.357 18 I CB -0.727 37.205 38.000 -0.114 0.000 1.051 18 I HN 0.118 nan 8.210 nan 0.000 0.409 19 K N 1.539 121.894 120.400 -0.076 0.000 2.057 19 K HA -0.164 4.159 4.320 0.005 0.000 0.207 19 K C 2.130 178.696 176.600 -0.055 0.000 1.049 19 K CA 1.659 57.918 56.287 -0.047 0.000 0.931 19 K CB -0.034 32.431 32.500 -0.059 0.000 0.714 19 K HN 0.244 nan 8.250 nan 0.000 0.440 20 A N 0.043 122.811 122.820 -0.086 0.000 2.067 20 A HA -0.150 4.173 4.320 0.005 0.000 0.219 20 A C 1.707 179.279 177.584 -0.020 0.000 1.158 20 A CA 1.156 53.151 52.037 -0.070 0.000 0.661 20 A CB -0.509 18.429 19.000 -0.103 0.000 0.801 20 A HN 0.486 nan 8.150 nan 0.000 0.452 21 H N -0.723 118.263 119.070 -0.140 0.000 2.549 21 H HA 0.189 4.748 4.556 0.005 0.000 0.279 21 H C 0.050 175.358 175.328 -0.033 0.000 1.018 21 H CA -0.173 55.828 56.048 -0.078 0.000 1.175 21 H CB 0.110 29.850 29.762 -0.038 0.000 1.485 21 H HN 0.653 nan 8.280 nan 0.000 0.543 22 E N -0.215 119.965 120.200 -0.033 0.000 2.502 22 E HA 0.012 4.365 4.350 0.005 0.000 0.261 22 E C 0.912 177.456 176.600 -0.093 0.000 0.974 22 E CA 1.023 57.401 56.400 -0.037 0.000 0.936 22 E CB 0.237 29.923 29.700 -0.024 0.000 0.926 22 E HN 0.629 nan 8.360 nan 0.000 0.459 23 G N 3.211 111.966 108.800 -0.076 0.000 2.217 23 G HA2 -0.293 3.670 3.960 0.005 0.000 0.246 23 G HA3 -0.293 3.670 3.960 0.005 0.000 0.246 23 G C 0.218 175.036 174.900 -0.136 0.000 0.990 23 G CA 0.489 45.534 45.100 -0.092 0.000 0.627 23 G HN 0.570 nan 8.290 nan 0.000 0.522 24 Q N -0.785 118.876 119.800 -0.233 0.000 0.000 24 Q HA 0.709 5.052 4.340 0.005 0.000 0.000 24 Q C -0.166 175.760 176.000 -0.124 0.000 0.000 24 Q CA -0.938 54.675 55.803 -0.318 0.000 0.000 24 Q CB 2.241 30.473 28.738 -0.843 0.000 0.000 24 Q HN 0.156 nan 8.270 nan 0.000 0.000 25 V N 1.514 121.424 119.914 -0.006 0.000 2.509 25 V HA 0.346 4.469 4.120 0.005 0.000 0.284 25 V C -0.107 176.096 176.094 0.182 0.000 1.047 25 V CA -0.447 61.899 62.300 0.077 0.000 0.952 25 V CB 1.214 33.066 31.823 0.048 0.000 0.988 25 V HN 0.560 nan 8.190 nan 0.000 0.469 26 V N 1.819 121.777 119.914 0.073 0.000 2.864 26 V HA 0.731 4.854 4.120 0.005 0.000 0.314 26 V C -0.524 175.573 176.094 0.006 0.000 1.073 26 V CA -0.809 61.478 62.300 -0.022 0.000 0.956 26 V CB 1.909 33.685 31.823 -0.079 0.000 1.023 26 V HN 0.918 nan 8.190 nan 0.000 0.435 27 E N 2.922 123.110 120.200 -0.019 0.000 2.171 27 E HA 0.706 5.059 4.350 0.005 0.000 0.271 27 E C -1.155 175.455 176.600 0.016 0.000 0.916 27 E CA -0.797 55.630 56.400 0.045 0.000 0.774 27 E CB 1.747 31.487 29.700 0.066 0.000 1.128 27 E HN 0.832 nan 8.360 nan 0.000 0.403 28 M N 2.506 122.143 119.600 0.063 0.000 2.518 28 M HA 0.412 4.895 4.480 0.005 0.000 0.300 28 M C -0.679 175.625 176.300 0.006 0.000 1.175 28 M CA -0.719 54.590 55.300 0.016 0.000 0.890 28 M CB 2.690 35.308 32.600 0.030 0.000 1.710 28 M HN 0.496 nan 8.290 nan 0.000 0.453 29 T N 1.379 115.924 114.554 -0.015 0.000 2.853 29 T HA 0.599 4.952 4.350 0.005 0.000 0.311 29 T C -1.627 173.071 174.700 -0.003 0.000 1.307 29 T CA -0.651 61.443 62.100 -0.011 0.000 1.019 29 T CB 1.373 70.235 68.868 -0.010 0.000 1.264 29 T HN 0.572 nan 8.240 nan 0.000 0.497 30 L N 2.940 124.165 121.223 0.005 0.000 2.367 30 L HA 0.383 4.726 4.340 0.005 0.000 0.275 30 L C 0.950 177.826 176.870 0.010 0.000 1.129 30 L CA -0.314 54.536 54.840 0.017 0.000 0.839 30 L CB 0.708 42.778 42.059 0.018 0.000 1.133 30 L HN 0.670 nan 8.230 nan 0.000 0.453 31 E N 3.520 123.730 120.200 0.016 0.000 2.376 31 E HA -0.002 4.351 4.350 0.005 0.000 0.266 31 E C -0.621 175.985 176.600 0.010 0.000 1.009 31 E CA 0.100 56.508 56.400 0.012 0.000 0.902 31 E CB 0.627 30.338 29.700 0.019 0.000 0.972 31 E HN 0.789 nan 8.360 nan 0.000 0.439 32 N N 3.171 121.874 118.700 0.004 0.000 2.559 32 N HA 0.115 4.858 4.740 0.005 0.000 0.311 32 N C 0.098 175.607 175.510 -0.001 0.000 1.372 32 N CA 0.177 53.228 53.050 0.002 0.000 1.638 32 N CB -0.229 38.258 38.487 0.000 0.000 0.745 32 N HN 0.374 nan 8.380 nan 0.000 1.379 33 G N -0.587 108.211 108.800 -0.004 0.000 2.705 33 G HA2 0.447 4.410 3.960 0.005 0.000 0.299 33 G HA3 0.447 4.410 3.960 0.005 0.000 0.299 33 G C 0.253 175.149 174.900 -0.007 0.000 1.315 33 G CA -0.399 44.698 45.100 -0.005 0.000 1.045 33 G HN 0.491 nan 8.290 nan 0.000 0.517 34 R N -0.492 120.003 120.500 -0.009 0.000 2.096 34 R HA -0.016 4.327 4.340 0.005 0.000 0.235 34 R C 1.036 177.329 176.300 -0.011 0.000 1.127 34 R CA 0.975 57.068 56.100 -0.011 0.000 0.968 34 R CB -0.096 30.198 30.300 -0.011 0.000 0.861 34 R HN 0.338 nan 8.270 nan 0.000 0.440 35 K N 1.874 122.268 120.400 -0.010 0.000 2.273 35 K HA 0.059 4.382 4.320 0.005 0.000 0.287 35 K C -0.740 175.855 176.600 -0.009 0.000 1.089 35 K CA -0.461 55.821 56.287 -0.009 0.000 0.909 35 K CB 0.547 33.042 32.500 -0.007 0.000 1.123 35 K HN -0.008 nan 8.250 nan 0.000 0.473 36 R N 3.018 123.511 120.500 -0.011 0.000 2.484 36 R HA 0.018 4.361 4.340 0.005 0.000 0.293 36 R C 0.018 176.313 176.300 -0.008 0.000 1.023 36 R CA 0.142 56.235 56.100 -0.011 0.000 1.037 36 R CB 0.400 30.692 30.300 -0.014 0.000 0.951 36 R HN 0.586 nan 8.270 nan 0.000 0.418 37 Q N 1.890 121.685 119.800 -0.007 0.000 2.342 37 Q HA 0.227 4.570 4.340 0.005 0.000 0.267 37 Q C -0.017 175.978 176.000 -0.008 0.000 1.038 37 Q CA -0.736 55.063 55.803 -0.007 0.000 0.832 37 Q CB 1.714 30.448 28.738 -0.007 0.000 1.323 37 Q HN 0.320 nan 8.270 nan 0.000 0.448 38 K N 0.895 121.291 120.400 -0.007 0.000 3.096 38 K HA -0.170 4.153 4.320 0.005 0.000 0.266 38 K C -0.687 175.905 176.600 -0.014 0.000 1.043 38 K CA 0.274 56.555 56.287 -0.011 0.000 0.758 38 K CB -1.445 31.044 32.500 -0.019 0.000 1.260 38 K HN 0.686 nan 8.250 nan 0.000 0.481 39 N N 1.759 120.456 118.700 -0.004 0.000 2.395 39 N HA 0.004 4.747 4.740 0.005 0.000 0.246 39 N C 0.472 175.991 175.510 0.014 0.000 1.246 39 N CA 0.429 53.482 53.050 0.004 0.000 0.879 39 N CB 0.390 38.886 38.487 0.014 0.000 1.098 39 N HN 0.314 nan 8.380 nan 0.000 0.444 40 R N 0.493 121.011 120.500 0.029 0.000 2.673 40 R HA 0.560 4.902 4.340 0.005 0.000 0.281 40 R C -1.210 175.206 176.300 0.194 0.000 0.991 40 R CA -0.848 55.296 56.100 0.073 0.000 0.896 40 R CB 1.180 31.426 30.300 -0.090 0.000 1.201 40 R HN 0.286 nan 8.270 nan 0.000 0.457 41 L N 1.751 123.101 121.223 0.211 0.000 2.307 41 L HA 0.737 5.080 4.340 0.005 0.000 0.282 41 L C 0.312 177.330 176.870 0.247 0.000 1.051 41 L CA -0.623 54.335 54.840 0.197 0.000 0.804 41 L CB 1.793 43.917 42.059 0.109 0.000 1.197 41 L HN 0.990 nan 8.230 nan 0.000 0.431 42 G N 1.772 110.614 108.800 0.071 0.000 2.695 42 G HA2 0.412 4.375 3.960 0.005 0.000 0.290 42 G HA3 0.412 4.375 3.960 0.005 0.000 0.290 42 G C -1.894 172.900 174.900 -0.177 0.000 1.410 42 G CA -0.597 44.367 45.100 -0.227 0.000 0.844 42 G HN 0.436 nan 8.290 nan 0.000 0.478 43 K N 0.309 120.586 120.400 -0.204 0.000 2.185 43 K HA 0.452 4.775 4.320 0.005 0.000 0.269 43 K C -0.724 175.817 176.600 -0.097 0.000 0.987 43 K CA -0.780 55.440 56.287 -0.110 0.000 0.865 43 K CB 1.394 33.842 32.500 -0.087 0.000 1.090 43 K HN 0.286 nan 8.250 nan 0.000 0.450 44 L N 7.877 129.088 121.223 -0.021 0.000 2.454 44 L HA 0.154 4.497 4.340 0.005 0.000 0.284 44 L C 0.581 177.472 176.870 0.036 0.000 1.139 44 L CA 0.464 55.333 54.840 0.049 0.000 0.911 44 L CB -0.111 42.010 42.059 0.102 0.000 1.262 44 L HN 0.754 nan 8.230 nan 0.000 0.453 45 I N -0.311 120.284 120.570 0.041 0.000 3.035 45 I HA 0.336 4.509 4.170 0.005 0.000 0.271 45 I C 0.040 176.193 176.117 0.061 0.000 1.190 45 I CA 0.279 61.596 61.300 0.028 0.000 1.472 45 I CB 0.090 38.094 38.000 0.007 0.000 1.116 45 I HN 0.331 nan 8.210 nan 0.000 0.443 46 E N 1.346 121.621 120.200 0.124 0.000 2.340 46 E HA 0.576 4.929 4.350 0.005 0.000 0.273 46 E C -1.356 175.374 176.600 0.216 0.000 0.891 46 E CA -0.655 55.830 56.400 0.141 0.000 0.757 46 E CB 3.525 33.377 29.700 0.252 0.000 1.231 46 E HN -0.086 nan 8.360 nan 0.000 0.439 47 V N 2.894 122.874 119.914 0.110 0.000 2.483 47 V HA 0.431 4.554 4.120 0.005 0.000 0.297 47 V C -1.066 175.074 176.094 0.077 0.000 1.027 47 V CA -0.674 61.746 62.300 0.199 0.000 0.855 47 V CB 0.682 32.587 31.823 0.137 0.000 0.995 47 V HN 0.570 nan 8.190 nan 0.000 0.424 48 Y N 4.413 124.847 120.300 0.223 0.000 2.650 48 Y HA 0.443 4.996 4.550 0.005 0.000 0.331 48 Y C -1.555 174.510 175.900 0.275 0.000 1.082 48 Y CA -1.924 56.286 58.100 0.184 0.000 1.171 48 Y CB 1.771 40.306 38.460 0.126 0.000 1.326 48 Y HN 0.367 nan 8.280 nan 0.000 0.513 49 P HA -0.139 nan 4.420 nan 0.000 0.218 49 P C 0.869 178.424 177.300 0.425 0.000 1.149 49 P CA 2.098 65.381 63.100 0.306 0.000 0.817 49 P CB 0.262 32.080 31.700 0.197 0.000 0.785 50 S N -2.389 113.541 115.700 0.384 0.000 2.512 50 S HA 0.321 4.794 4.470 0.005 0.000 0.216 50 S C 0.461 175.165 174.600 0.173 0.000 1.006 50 S CA -0.239 58.146 58.200 0.308 0.000 0.915 50 S CB -0.634 62.653 63.200 0.146 0.000 0.824 50 S HN 0.030 nan 8.310 nan 0.000 0.497 51 L N -1.929 119.360 121.223 0.109 0.000 2.892 51 L HA 0.902 5.245 4.340 0.005 0.000 0.269 51 L C -1.241 175.647 176.870 0.030 0.000 1.058 51 L CA -1.539 53.177 54.840 -0.207 0.000 0.923 51 L CB 0.452 42.398 42.059 -0.188 0.000 1.518 51 L HN 0.145 nan 8.230 nan 0.000 0.402 52 F N -1.174 118.708 119.950 -0.114 0.000 2.629 52 F HA 0.946 5.476 4.527 0.004 0.000 0.316 52 F C -1.155 174.723 175.800 0.130 0.000 1.081 52 F CA -1.216 56.830 58.000 0.076 0.000 0.954 52 F CB 1.547 40.596 39.000 0.082 0.000 1.337 52 F HN 0.420 nan 8.300 nan 0.000 0.474 53 I N 2.658 123.403 120.570 0.292 0.000 2.466 53 I HA 0.571 4.744 4.170 0.005 0.000 0.289 53 I C -1.197 175.029 176.117 0.180 0.000 1.026 53 I CA -1.191 60.198 61.300 0.147 0.000 1.078 53 I CB 2.058 40.124 38.000 0.110 0.000 1.249 53 I HN 0.465 nan 8.210 nan 0.000 0.429 54 V N 5.056 125.033 119.914 0.105 0.000 2.555 54 V HA 0.333 4.456 4.120 0.005 0.000 0.302 54 V C -0.140 175.739 176.094 -0.358 0.000 1.038 54 V CA -0.673 61.552 62.300 -0.126 0.000 0.887 54 V CB 2.051 33.747 31.823 -0.211 0.000 0.991 54 V HN 0.730 nan 8.190 nan 0.000 0.434 55 E N 3.365 123.331 120.200 -0.391 0.000 2.146 55 E HA 0.489 4.842 4.350 0.005 0.000 0.282 55 E C -1.708 174.573 176.600 -0.531 0.000 0.989 55 E CA -0.417 55.767 56.400 -0.359 0.000 0.799 55 E CB 0.892 30.487 29.700 -0.176 0.000 1.088 55 E HN 0.489 nan 8.360 nan 0.000 0.397 56 F N 1.565 121.291 119.950 -0.372 0.000 2.458 56 F HA 0.503 5.032 4.527 0.004 0.000 0.330 56 F C 1.348 176.961 175.800 -0.311 0.000 1.082 56 F CA 0.271 58.037 58.000 -0.391 0.000 0.995 56 F CB 2.234 40.825 39.000 -0.682 0.000 1.170 56 F HN 0.718 nan 8.300 nan 0.000 0.478 57 G N 1.654 110.506 108.800 0.086 0.000 2.201 57 G HA2 -0.256 3.707 3.960 0.005 0.000 0.212 57 G HA3 -0.256 3.707 3.960 0.005 0.000 0.212 57 G C 0.366 175.300 174.900 0.056 0.000 0.994 57 G CA 0.156 45.308 45.100 0.088 0.000 0.644 57 G HN 0.632 nan 8.290 nan 0.000 0.508 58 D N 0.239 120.654 120.400 0.025 0.000 2.501 58 D HA 0.392 5.035 4.640 0.005 0.000 0.224 58 D C 0.688 176.996 176.300 0.013 0.000 1.202 58 D CA 0.026 54.036 54.000 0.017 0.000 0.829 58 D CB 0.743 41.544 40.800 0.002 0.000 1.023 58 D HN 0.227 nan 8.370 nan 0.000 0.499 59 V N 1.578 121.505 119.914 0.022 0.000 2.461 59 V HA 0.160 4.283 4.120 0.005 0.000 0.275 59 V C 0.692 176.803 176.094 0.028 0.000 1.047 59 V CA -0.756 61.557 62.300 0.021 0.000 0.955 59 V CB 1.334 33.174 31.823 0.029 0.000 0.988 59 V HN 0.072 nan 8.190 nan 0.000 0.471 60 E N 3.304 123.517 120.200 0.021 0.000 2.558 60 E HA 0.229 4.582 4.350 0.005 0.000 0.255 60 E C 1.262 177.878 176.600 0.027 0.000 0.968 60 E CA 1.044 57.457 56.400 0.022 0.000 0.939 60 E CB 0.317 30.027 29.700 0.016 0.000 0.921 60 E HN 1.072 nan 8.360 nan 0.000 0.477 61 G N 3.973 112.790 108.800 0.029 0.000 2.234 61 G HA2 -0.274 3.689 3.960 0.005 0.000 0.235 61 G HA3 -0.274 3.689 3.960 0.005 0.000 0.235 61 G C 0.436 175.359 174.900 0.038 0.000 0.997 61 G CA 0.258 45.376 45.100 0.031 0.000 0.623 61 G HN 0.631 nan 8.290 nan 0.000 0.514 62 D N 0.554 120.981 120.400 0.046 0.000 2.908 62 D HA 0.245 4.888 4.640 0.005 0.000 0.361 62 D C 0.513 176.851 176.300 0.063 0.000 1.416 62 D CA -0.339 53.695 54.000 0.058 0.000 0.796 62 D CB -0.042 40.801 40.800 0.073 0.000 1.185 62 D HN 0.244 nan 8.370 nan 0.000 0.451 63 K N 0.899 121.330 120.400 0.051 0.000 2.326 63 K HA 0.247 4.570 4.320 0.005 0.000 0.275 63 K C 0.232 176.868 176.600 0.060 0.000 1.018 63 K CA -0.140 56.179 56.287 0.052 0.000 0.962 63 K CB 1.120 33.644 32.500 0.039 0.000 0.953 63 K HN 0.292 nan 8.250 nan 0.000 0.475 64 Q N 1.052 120.896 119.800 0.073 0.000 2.451 64 Q HA 0.194 4.537 4.340 0.005 0.000 0.281 64 Q C 1.225 177.272 176.000 0.078 0.000 1.099 64 Q CA -0.656 55.197 55.803 0.084 0.000 0.806 64 Q CB 1.722 30.535 28.738 0.125 0.000 1.419 64 Q HN 0.225 nan 8.270 nan 0.000 0.427 65 V N 0.858 120.813 119.914 0.069 0.000 2.287 65 V HA -0.223 3.900 4.120 0.005 0.000 0.248 65 V C 0.780 176.921 176.094 0.077 0.000 1.053 65 V CA 1.788 64.124 62.300 0.059 0.000 1.027 65 V CB -0.385 31.464 31.823 0.045 0.000 0.646 65 V HN 0.671 nan 8.190 nan 0.000 0.447 66 N N 0.081 118.845 118.700 0.108 0.000 2.422 66 N HA 0.312 5.055 4.740 0.005 0.000 0.266 66 N C -0.981 174.674 175.510 0.242 0.000 1.007 66 N CA -0.077 53.064 53.050 0.151 0.000 0.941 66 N CB 1.417 39.984 38.487 0.133 0.000 1.115 66 N HN 0.015 nan 8.380 nan 0.000 0.492 67 V N 5.298 125.325 119.914 0.188 0.000 2.394 67 V HA 0.432 4.555 4.120 0.005 0.000 0.282 67 V C -0.707 175.511 176.094 0.207 0.000 1.031 67 V CA -0.407 61.979 62.300 0.143 0.000 0.881 67 V CB -0.153 31.709 31.823 0.066 0.000 0.982 67 V HN 0.673 nan 8.190 nan 0.000 0.451 68 Y N 3.535 123.906 120.300 0.118 0.000 2.588 68 Y HA 0.854 5.406 4.550 0.003 0.000 0.343 68 Y C -0.627 175.363 175.900 0.151 0.000 1.065 68 Y CA -1.583 56.582 58.100 0.109 0.000 1.038 68 Y CB 1.623 40.141 38.460 0.096 0.000 1.297 68 Y HN 0.470 nan 8.280 nan 0.000 0.467 69 V N -0.484 119.519 119.914 0.148 0.000 2.713 69 V HA 0.812 4.935 4.120 0.005 0.000 0.307 69 V C -0.743 175.472 176.094 0.202 0.000 1.052 69 V CA -0.573 61.770 62.300 0.071 0.000 0.967 69 V CB 1.716 33.553 31.823 0.024 0.000 1.019 69 V HN 1.055 nan 8.190 nan 0.000 0.459 70 E N 1.756 122.039 120.200 0.138 0.000 2.356 70 E HA 0.627 4.980 4.350 0.005 0.000 0.275 70 E C -0.968 175.473 176.600 -0.265 0.000 0.904 70 E CA -0.548 55.846 56.400 -0.010 0.000 0.757 70 E CB 2.421 32.197 29.700 0.127 0.000 1.232 70 E HN 1.169 nan 8.360 nan 0.000 0.442 71 S N 2.118 117.537 115.700 -0.468 0.000 2.593 71 S HA 0.740 5.213 4.470 0.005 0.000 0.297 71 S C -0.815 173.213 174.600 -0.953 0.000 1.112 71 S CA -0.621 57.270 58.200 -0.515 0.000 1.043 71 S CB 0.660 63.676 63.200 -0.307 0.000 1.054 71 S HN 0.340 nan 8.310 nan 0.000 0.516 72 F N 0.350 119.939 119.950 -0.601 0.000 2.565 72 F HA 0.537 5.066 4.527 0.004 0.000 0.313 72 F C 0.773 176.150 175.800 -0.705 0.000 1.091 72 F CA -0.759 56.845 58.000 -0.660 0.000 0.915 72 F CB 2.273 40.758 39.000 -0.858 0.000 1.208 72 F HN 0.822 nan 8.300 nan 0.000 0.453 73 T N -1.982 112.452 114.554 -0.199 0.000 2.874 73 T HA 0.247 4.600 4.350 0.005 0.000 0.281 73 T C 0.645 175.322 174.700 -0.037 0.000 0.994 73 T CA -0.265 61.738 62.100 -0.161 0.000 1.015 73 T CB 0.679 69.535 68.868 -0.020 0.000 1.028 73 T HN 0.466 nan 8.240 nan 0.000 0.523 74 Y N 0.587 121.044 120.300 0.262 0.000 2.293 74 Y HA -0.006 4.548 4.550 0.005 0.000 0.291 74 Y C 3.147 179.162 175.900 0.192 0.000 1.137 74 Y CA 1.131 59.401 58.100 0.282 0.000 1.202 74 Y CB -0.899 37.692 38.460 0.217 0.000 0.990 74 Y HN 0.626 nan 8.280 nan 0.000 0.537 75 S N -0.109 115.750 115.700 0.266 0.000 2.382 75 S HA -0.188 4.285 4.470 0.005 0.000 0.228 75 S C 1.525 176.218 174.600 0.155 0.000 1.027 75 S CA 1.402 59.710 58.200 0.180 0.000 0.991 75 S CB -0.347 62.930 63.200 0.129 0.000 0.823 75 S HN 0.480 nan 8.310 nan 0.000 0.469 76 D N 1.257 121.747 120.400 0.151 0.000 2.149 76 D HA -0.080 4.563 4.640 0.005 0.000 0.198 76 D C 1.731 178.126 176.300 0.159 0.000 0.990 76 D CA 0.869 54.957 54.000 0.147 0.000 0.839 76 D CB -0.151 40.756 40.800 0.177 0.000 0.948 76 D HN 0.312 nan 8.370 nan 0.000 0.460 77 I N 0.239 120.934 120.570 0.208 0.000 2.400 77 I HA -0.105 4.068 4.170 0.005 0.000 0.248 77 I C 2.390 178.604 176.117 0.162 0.000 1.109 77 I CA 0.309 61.727 61.300 0.196 0.000 1.425 77 I CB -1.087 37.079 38.000 0.275 0.000 1.094 77 I HN 0.018 nan 8.210 nan 0.000 0.425 78 L N 1.305 122.633 121.223 0.174 0.000 2.013 78 L HA -0.223 4.120 4.340 0.005 0.000 0.212 78 L C 2.459 179.396 176.870 0.111 0.000 1.073 78 L CA 2.557 57.479 54.840 0.138 0.000 0.753 78 L CB -0.973 41.167 42.059 0.136 0.000 0.890 78 L HN 0.443 nan 8.230 nan 0.000 0.432 79 T N -4.035 110.582 114.554 0.105 0.000 3.148 79 T HA 0.059 4.412 4.350 0.005 0.000 0.253 79 T C 0.692 175.437 174.700 0.074 0.000 1.134 79 T CA 0.401 62.550 62.100 0.083 0.000 1.051 79 T CB -0.526 68.386 68.868 0.074 0.000 0.959 79 T HN 0.575 nan 8.240 nan 0.000 0.525 80 E N 0.154 120.403 120.200 0.082 0.000 2.791 80 E HA -0.281 4.072 4.350 0.005 0.000 0.271 80 E C 0.984 177.618 176.600 0.057 0.000 1.044 80 E CA 0.771 57.211 56.400 0.066 0.000 0.814 80 E CB -1.378 28.355 29.700 0.055 0.000 1.400 80 E HN 0.649 nan 8.360 nan 0.000 0.423 81 K N 0.691 121.133 120.400 0.069 0.000 2.057 81 K HA -0.061 4.262 4.320 0.005 0.000 0.207 81 K C 0.372 177.013 176.600 0.069 0.000 1.049 81 K CA 1.146 57.473 56.287 0.067 0.000 0.931 81 K CB 0.222 32.770 32.500 0.080 0.000 0.714 81 K HN 0.128 nan 8.250 nan 0.000 0.440 82 N N 0.843 119.588 118.700 0.075 0.000 2.284 82 N HA 0.239 4.982 4.740 0.005 0.000 0.300 82 N C -1.081 174.438 175.510 0.016 0.000 1.047 82 N CA -0.443 52.632 53.050 0.042 0.000 0.821 82 N CB 1.986 40.485 38.487 0.020 0.000 1.337 82 N HN 0.003 nan 8.380 nan 0.000 0.482 83 L N 1.893 123.112 121.223 -0.006 0.000 2.343 83 L HA 0.633 4.976 4.340 0.005 0.000 0.275 83 L C 0.012 176.847 176.870 -0.057 0.000 1.056 83 L CA -0.700 54.131 54.840 -0.015 0.000 0.804 83 L CB 1.465 43.517 42.059 -0.013 0.000 1.203 83 L HN 0.416 nan 8.230 nan 0.000 0.440 84 I N 0.860 121.380 120.570 -0.083 0.000 2.722 84 I HA 0.446 4.619 4.170 0.005 0.000 0.295 84 I C -1.522 174.449 176.117 -0.244 0.000 1.161 84 I CA -0.372 60.807 61.300 -0.201 0.000 1.032 84 I CB 2.357 40.192 38.000 -0.274 0.000 1.244 84 I HN 0.610 nan 8.210 nan 0.000 0.421 85 H N 5.155 123.948 119.070 -0.462 0.000 2.771 85 H HA 0.477 5.036 4.556 0.004 0.000 0.361 85 H C -1.901 173.073 175.328 -0.590 0.000 1.108 85 H CA -0.526 55.254 56.048 -0.447 0.000 1.201 85 H CB 1.353 31.004 29.762 -0.185 0.000 1.681 85 H HN 0.383 nan 8.280 nan 0.000 0.534 86 Y N 5.038 124.962 120.300 -0.627 0.000 2.518 86 Y HA 0.263 4.817 4.550 0.005 0.000 0.344 86 Y C 0.011 175.516 175.900 -0.659 0.000 0.982 86 Y CA -0.604 57.013 58.100 -0.806 0.000 1.234 86 Y CB 0.390 38.228 38.460 -1.038 0.000 1.114 86 Y HN 0.312 nan 8.280 nan 0.000 0.515 87 L N 3.950 125.062 121.223 -0.184 0.000 2.371 87 L HA 0.263 4.606 4.340 0.005 0.000 0.272 87 L C 0.269 177.216 176.870 0.129 0.000 1.124 87 L CA -0.654 54.155 54.840 -0.052 0.000 0.816 87 L CB 0.621 42.691 42.059 0.019 0.000 1.129 87 L HN 0.558 nan 8.230 nan 0.000 0.448 88 D N 0.000 120.442 120.400 0.069 0.000 6.856 88 D HA 0.000 4.643 4.640 0.005 0.000 0.175 88 D CA 0.000 54.054 54.000 0.089 0.000 0.868 88 D CB 0.000 40.828 40.800 0.047 0.000 0.688 88 D HN 0.000 nan 8.370 nan 0.000 0.683