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 2xul_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTEXXXXSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.769 122.172 120.400 0.006 0.000 2.422 2 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 2 K C -1.344 175.263 176.600 0.011 0.000 0.933 2 K CA -0.848 55.445 56.287 0.010 0.000 0.798 2 K CB 2.812 35.319 32.500 0.011 0.000 1.238 2 K HN 0.613 nan 8.250 nan 0.000 0.428 3 K N 2.397 122.807 120.400 0.016 0.000 2.258 3 K HA 0.324 4.644 4.320 -0.000 0.000 0.284 3 K C -0.695 175.924 176.600 0.032 0.000 1.051 3 K CA -0.380 55.919 56.287 0.021 0.000 0.923 3 K CB 0.362 32.875 32.500 0.022 0.000 1.046 3 K HN 0.418 nan 8.250 nan 0.000 0.474 4 I N 3.921 124.507 120.570 0.026 0.000 2.321 4 I HA 0.186 4.355 4.170 -0.000 0.000 0.291 4 I C -0.286 175.853 176.117 0.038 0.000 0.998 4 I CA -0.126 61.191 61.300 0.028 0.000 1.227 4 I CB 1.689 39.693 38.000 0.006 0.000 1.368 4 I HN 0.575 nan 8.210 nan 0.000 0.466 5 E N 5.349 125.594 120.200 0.075 0.000 2.129 5 E HA 0.704 5.054 4.350 -0.000 0.000 0.268 5 E C -0.935 175.690 176.600 0.041 0.000 0.900 5 E CA -0.748 55.713 56.400 0.101 0.000 0.755 5 E CB 1.755 31.589 29.700 0.223 0.000 1.117 5 E HN 0.659 nan 8.360 nan 0.000 0.410 6 A N 4.785 127.599 122.820 -0.010 0.000 2.311 6 A HA 0.450 4.769 4.320 -0.000 0.000 0.306 6 A C -0.674 176.878 177.584 -0.055 0.000 1.189 6 A CA -0.714 51.274 52.037 -0.083 0.000 0.791 6 A CB 0.496 19.450 19.000 -0.077 0.000 1.172 6 A HN 0.456 nan 8.150 nan 0.000 0.481 7 I N 4.444 124.966 120.570 -0.080 0.000 2.325 7 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 7 I C 0.271 176.352 176.117 -0.059 0.000 1.019 7 I CA -0.228 61.053 61.300 -0.032 0.000 1.302 7 I CB 0.073 38.079 38.000 0.010 0.000 1.401 7 I HN 0.692 nan 8.210 nan 0.000 0.485 8 I N 3.222 123.762 120.570 -0.050 0.000 3.174 8 I HA 0.613 4.783 4.170 -0.000 0.000 0.313 8 I C -0.100 175.978 176.117 -0.064 0.000 1.155 8 I CA -1.368 59.887 61.300 -0.076 0.000 0.977 8 I CB 1.900 39.835 38.000 -0.107 0.000 1.248 8 I HN 0.333 nan 8.210 nan 0.000 0.453 9 R N 2.235 122.675 120.500 -0.100 0.000 2.570 9 R HA 0.161 4.501 4.340 -0.000 0.000 0.277 9 R C -1.802 174.433 176.300 -0.109 0.000 1.039 9 R CA -0.986 55.065 56.100 -0.081 0.000 1.065 9 R CB 0.242 30.455 30.300 -0.144 0.000 0.964 9 R HN 0.475 nan 8.270 nan 0.000 0.428 10 P HA -0.194 nan 4.420 nan 0.000 0.216 10 P C 0.859 178.179 177.300 0.032 0.000 1.150 10 P CA 1.273 64.388 63.100 0.025 0.000 0.837 10 P CB -0.007 31.739 31.700 0.076 0.000 0.786 11 F N -0.904 119.050 119.950 0.007 0.000 2.451 11 F HA 0.059 4.587 4.527 0.000 0.000 0.299 11 F C 1.355 177.157 175.800 0.003 0.000 1.101 11 F CA 0.938 58.941 58.000 0.005 0.000 1.436 11 F CB -0.860 38.143 39.000 0.006 0.000 1.074 11 F HN -0.282 nan 8.300 nan 0.000 0.553 12 K N 0.980 121.041 120.400 -0.565 0.000 2.444 12 K HA 0.087 4.407 4.320 -0.000 0.000 0.193 12 K C 1.844 178.330 176.600 -0.191 0.000 1.024 12 K CA 0.228 56.234 56.287 -0.467 0.000 1.077 12 K CB -0.296 31.870 32.500 -0.556 0.000 0.833 12 K HN 0.386 nan 8.250 nan 0.000 0.517 13 L N 1.913 123.068 121.223 -0.113 0.000 1.990 13 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 13 L C 1.800 178.646 176.870 -0.039 0.000 1.072 13 L CA 2.108 56.913 54.840 -0.060 0.000 0.755 13 L CB -0.646 41.397 42.059 -0.027 0.000 0.889 13 L HN 0.128 nan 8.230 nan 0.000 0.432 14 D N -0.878 119.512 120.400 -0.018 0.000 2.123 14 D HA -0.233 4.407 4.640 -0.000 0.000 0.196 14 D C 2.091 178.384 176.300 -0.011 0.000 0.992 14 D CA 1.663 55.662 54.000 -0.003 0.000 0.833 14 D CB 0.005 40.818 40.800 0.021 0.000 0.954 14 D HN 0.554 nan 8.370 nan 0.000 0.455 15 E N -0.770 119.416 120.200 -0.022 0.000 2.072 15 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 15 E C 2.295 178.873 176.600 -0.035 0.000 0.985 15 E CA 1.044 57.430 56.400 -0.024 0.000 0.801 15 E CB 0.195 29.876 29.700 -0.030 0.000 0.750 15 E HN 0.215 nan 8.360 nan 0.000 0.452 16 V N 1.713 121.595 119.914 -0.053 0.000 2.255 16 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 16 V C 2.414 178.489 176.094 -0.032 0.000 1.051 16 V CA 2.253 64.524 62.300 -0.048 0.000 1.018 16 V CB -0.841 30.947 31.823 -0.058 0.000 0.641 16 V HN 0.235 nan 8.190 nan 0.000 0.445 17 K N 0.596 120.981 120.400 -0.026 0.000 2.044 17 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 17 K C 2.164 178.757 176.600 -0.013 0.000 1.049 17 K CA 2.318 58.595 56.287 -0.017 0.000 0.927 17 K CB -0.365 32.127 32.500 -0.012 0.000 0.713 17 K HN 0.476 nan 8.250 nan 0.000 0.443 18 I N 1.097 121.661 120.570 -0.011 0.000 2.315 18 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 18 I C 2.568 178.680 176.117 -0.009 0.000 1.117 18 I CA 1.095 62.391 61.300 -0.007 0.000 1.404 18 I CB -0.307 37.691 38.000 -0.003 0.000 1.071 18 I HN 0.336 nan 8.210 nan 0.000 0.419 19 A N 0.747 123.559 122.820 -0.014 0.000 1.930 19 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 19 A C 2.279 179.854 177.584 -0.014 0.000 1.175 19 A CA 1.249 53.278 52.037 -0.014 0.000 0.627 19 A CB -0.679 18.309 19.000 -0.019 0.000 0.815 19 A HN 0.347 nan 8.150 nan 0.000 0.443 20 L N -0.707 120.507 121.223 -0.015 0.000 2.005 20 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 20 L C 2.568 179.432 176.870 -0.010 0.000 1.072 20 L CA 1.126 55.958 54.840 -0.014 0.000 0.744 20 L CB -0.596 41.454 42.059 -0.015 0.000 0.895 20 L HN 0.237 nan 8.230 nan 0.000 0.433 21 V N 0.207 120.116 119.914 -0.009 0.000 2.287 21 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 21 V C 2.170 178.261 176.094 -0.005 0.000 1.053 21 V CA 1.982 64.278 62.300 -0.006 0.000 1.027 21 V CB -0.754 31.066 31.823 -0.005 0.000 0.646 21 V HN 0.487 nan 8.190 nan 0.000 0.447 22 N N 0.641 119.338 118.700 -0.005 0.000 2.272 22 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 22 N C 1.485 176.992 175.510 -0.005 0.000 1.014 22 N CA 1.471 54.518 53.050 -0.004 0.000 0.870 22 N CB -0.422 38.063 38.487 -0.004 0.000 0.975 22 N HN 0.533 nan 8.380 nan 0.000 0.433 23 A N -0.478 122.338 122.820 -0.006 0.000 2.278 23 A HA 0.465 4.785 4.320 -0.000 0.000 0.212 23 A C 1.463 179.044 177.584 -0.006 0.000 1.213 23 A CA 0.580 52.613 52.037 -0.006 0.000 0.840 23 A CB -0.455 18.540 19.000 -0.008 0.000 0.866 23 A HN 0.291 nan 8.150 nan 0.000 0.489 24 G N -0.721 108.076 108.800 -0.005 0.000 2.159 24 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.256 24 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.256 24 G C -0.004 174.893 174.900 -0.004 0.000 0.977 24 G CA 0.218 45.316 45.100 -0.004 0.000 0.652 24 G HN 0.388 nan 8.290 nan 0.000 0.531 25 I N 2.048 122.615 120.570 -0.006 0.000 2.269 25 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 25 I C 0.759 176.873 176.117 -0.005 0.000 1.106 25 I CA -1.059 60.238 61.300 -0.006 0.000 1.248 25 I CB 0.545 38.541 38.000 -0.007 0.000 1.444 25 I HN 0.344 nan 8.210 nan 0.000 0.497 26 V N 3.131 123.042 119.914 -0.004 0.000 2.304 26 V HA 1.033 5.153 4.120 -0.000 0.000 0.278 26 V C 0.155 176.247 176.094 -0.003 0.000 1.018 26 V CA -0.450 61.848 62.300 -0.004 0.000 0.814 26 V CB 0.956 32.778 31.823 -0.003 0.000 1.021 26 V HN 0.947 nan 8.190 nan 0.000 0.440 27 G N 5.477 114.275 108.800 -0.003 0.000 2.177 27 G HA2 0.508 4.468 3.960 -0.000 0.000 0.202 27 G HA3 0.508 4.468 3.960 -0.000 0.000 0.202 27 G C -1.367 173.532 174.900 -0.003 0.000 1.581 27 G CA -0.293 44.805 45.100 -0.003 0.000 0.983 27 G HN 1.805 nan 8.290 nan 0.000 0.689 28 M N 0.045 119.643 119.600 -0.003 0.000 2.603 28 M HA 0.841 5.321 4.480 -0.000 0.000 0.275 28 M C -1.302 174.997 176.300 -0.002 0.000 1.226 28 M CA -0.876 54.423 55.300 -0.003 0.000 0.870 28 M CB 2.078 34.675 32.600 -0.006 0.000 1.716 28 M HN 0.320 nan 8.290 nan 0.000 0.482 29 T N 1.545 116.099 114.554 -0.001 0.000 2.861 29 T HA 0.738 5.088 4.350 -0.000 0.000 0.287 29 T C -1.102 173.599 174.700 0.000 0.000 1.003 29 T CA -0.575 61.525 62.100 -0.000 0.000 0.977 29 T CB 2.126 70.994 68.868 0.001 0.000 0.996 29 T HN 0.537 nan 8.240 nan 0.000 0.448 30 V N 2.742 122.655 119.914 -0.000 0.000 2.588 30 V HA 0.719 4.839 4.120 -0.000 0.000 0.304 30 V C -0.452 175.642 176.094 0.001 0.000 1.042 30 V CA -0.749 61.551 62.300 -0.000 0.000 0.877 30 V CB 2.150 33.971 31.823 -0.002 0.000 0.996 30 V HN 1.036 nan 8.190 nan 0.000 0.425 31 S N 2.539 118.241 115.700 0.002 0.000 2.599 31 S HA 0.610 5.080 4.470 -0.000 0.000 0.287 31 S C -0.803 173.798 174.600 0.003 0.000 1.105 31 S CA -0.900 57.300 58.200 0.001 0.000 0.899 31 S CB 2.285 65.485 63.200 -0.001 0.000 1.100 31 S HN 0.765 nan 8.310 nan 0.000 0.482 32 E N 1.175 121.375 120.200 0.001 0.000 2.227 32 E HA 0.543 4.893 4.350 -0.000 0.000 0.282 32 E C -0.547 176.052 176.600 -0.002 0.000 1.015 32 E CA -0.567 55.835 56.400 0.004 0.000 0.823 32 E CB 0.864 30.567 29.700 0.005 0.000 1.081 32 E HN 0.533 nan 8.360 nan 0.000 0.396 33 V N 0.800 120.716 119.914 0.004 0.000 3.158 33 V HA 0.689 4.809 4.120 -0.000 0.000 0.311 33 V C -0.690 175.408 176.094 0.007 0.000 1.181 33 V CA -1.141 61.156 62.300 -0.006 0.000 1.054 33 V CB 2.056 33.881 31.823 0.002 0.000 1.085 33 V HN 0.588 nan 8.190 nan 0.000 0.446 34 R N -0.129 120.363 120.500 -0.014 0.000 2.740 34 R HA 0.878 5.218 4.340 -0.000 0.000 0.282 34 R C -0.268 176.105 176.300 0.122 0.000 0.969 34 R CA -0.204 55.920 56.100 0.040 0.000 0.918 34 R CB 2.199 32.464 30.300 -0.059 0.000 1.175 34 R HN 1.340 nan 8.270 nan 0.000 0.464 35 G N 1.242 110.225 108.800 0.304 0.000 2.576 35 G HA2 0.570 4.530 3.960 -0.000 0.000 0.290 35 G HA3 0.570 4.530 3.960 -0.000 0.000 0.290 35 G C -1.729 173.360 174.900 0.316 0.000 1.442 35 G CA -0.735 44.547 45.100 0.305 0.000 0.792 35 G HN 0.437 nan 8.290 nan 0.000 0.491 36 F N -1.218 118.819 119.950 0.146 0.000 2.626 36 F HA 0.932 5.459 4.527 0.000 0.000 0.311 36 F C 0.371 176.190 175.800 0.030 0.000 1.088 36 F CA -0.714 57.296 58.000 0.016 0.000 0.949 36 F CB 1.327 40.246 39.000 -0.134 0.000 1.322 36 F HN 0.888 nan 8.300 nan 0.000 0.461 37 G N 0.931 109.874 108.800 0.239 0.000 3.039 37 G HA2 0.329 4.289 3.960 -0.000 0.000 0.159 37 G HA3 0.329 4.289 3.960 -0.000 0.000 0.159 37 G C 0.359 175.393 174.900 0.223 0.000 1.284 37 G CA -1.000 44.194 45.100 0.156 0.000 0.996 37 G HN 0.691 nan 8.290 nan 0.000 0.592 38 R N -0.463 120.109 120.500 0.120 0.000 2.133 38 R HA -0.138 4.202 4.340 -0.000 0.000 0.247 38 R C 2.374 178.705 176.300 0.050 0.000 1.151 38 R CA 1.792 57.940 56.100 0.081 0.000 0.971 38 R CB -0.158 30.167 30.300 0.042 0.000 0.866 38 R HN 0.395 nan 8.270 nan 0.000 0.447 39 Q N 0.000 119.826 119.800 0.043 0.000 2.360 39 Q HA 0.077 4.417 4.340 -0.000 0.000 0.202 39 Q C -0.320 175.645 176.000 -0.059 0.000 0.915 39 Q CA 0.146 55.942 55.803 -0.013 0.000 0.943 39 Q CB 0.507 29.240 28.738 -0.008 0.000 1.064 39 Q HN 0.064 nan 8.270 nan 0.000 0.511 40 K N -0.589 119.784 120.400 -0.044 0.000 3.117 40 K HA -0.215 4.104 4.320 -0.000 0.000 0.269 40 K C 0.634 177.067 176.600 -0.278 0.000 1.098 40 K CA 0.460 56.543 56.287 -0.340 0.000 0.785 40 K CB -2.017 30.192 32.500 -0.485 0.000 1.242 40 K HN 0.503 nan 8.250 nan 0.000 0.491 41 G N -1.011 107.758 108.800 -0.051 0.000 2.162 41 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 41 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 41 G C -0.248 174.633 174.900 -0.032 0.000 0.976 41 G CA 0.474 45.565 45.100 -0.015 0.000 0.655 41 G HN 0.240 nan 8.290 nan 0.000 0.533 42 Q N -0.204 119.565 119.800 -0.051 0.000 2.256 42 Q HA 0.596 4.936 4.340 -0.000 0.000 0.254 42 Q C 0.908 176.898 176.000 -0.015 0.000 0.916 42 Q CA 0.086 55.865 55.803 -0.040 0.000 0.932 42 Q CB 1.545 30.246 28.738 -0.060 0.000 1.207 42 Q HN 0.163 nan 8.270 nan 0.000 0.426 43 T N 1.121 115.671 114.554 -0.006 0.000 3.040 43 T HA 0.208 4.558 4.350 -0.000 0.000 0.252 43 T C 0.094 174.794 174.700 0.001 0.000 1.064 43 T CA 1.399 63.502 62.100 0.005 0.000 1.110 43 T CB 0.521 69.397 68.868 0.013 0.000 0.921 43 T HN 0.730 nan 8.240 nan 0.000 0.480 50 E N 0.184 120.319 120.200 -0.109 0.000 2.502 50 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 50 E C -0.435 175.812 176.600 -0.589 0.000 1.062 50 E CA 0.554 56.763 56.400 -0.318 0.000 0.867 50 E CB 0.072 29.557 29.700 -0.359 0.000 0.888 50 E HN 0.748 nan 8.360 nan 0.000 0.510 51 Y N -0.439 119.823 120.300 -0.063 0.000 2.636 51 Y HA 0.128 4.678 4.550 0.000 0.000 0.260 51 Y C 0.380 176.227 175.900 -0.089 0.000 1.177 51 Y CA -0.015 58.042 58.100 -0.071 0.000 1.209 51 Y CB 1.170 39.600 38.460 -0.050 0.000 1.166 51 Y HN -0.161 nan 8.280 nan 0.000 0.531 52 T N 0.070 114.595 114.554 -0.049 0.000 2.779 52 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 52 T C -1.162 173.424 174.700 -0.190 0.000 0.987 52 T CA -0.622 61.430 62.100 -0.080 0.000 0.966 52 T CB 0.997 69.839 68.868 -0.045 0.000 0.933 52 T HN -0.041 nan 8.240 nan 0.000 0.442 53 V N 4.755 124.527 119.914 -0.237 0.000 2.540 53 V HA 0.752 4.872 4.120 -0.000 0.000 0.302 53 V C -1.053 174.808 176.094 -0.389 0.000 1.035 53 V CA -0.392 61.641 62.300 -0.445 0.000 0.873 53 V CB 1.610 33.053 31.823 -0.635 0.000 0.992 53 V HN 1.072 nan 8.190 nan 0.000 0.428 54 E N 5.013 124.952 120.200 -0.436 0.000 2.356 54 E HA 0.451 4.801 4.350 -0.000 0.000 0.275 54 E C -1.855 174.631 176.600 -0.189 0.000 0.904 54 E CA -0.539 55.725 56.400 -0.226 0.000 0.757 54 E CB 2.581 32.234 29.700 -0.079 0.000 1.232 54 E HN 0.605 nan 8.360 nan 0.000 0.442 55 F N 1.687 121.720 119.950 0.137 0.000 2.394 55 F HA 0.412 4.939 4.527 -0.000 0.000 0.340 55 F C 0.126 175.996 175.800 0.116 0.000 1.105 55 F CA -0.444 57.669 58.000 0.188 0.000 1.124 55 F CB 0.683 39.777 39.000 0.157 0.000 1.145 55 F HN 0.114 nan 8.300 nan 0.000 0.505 56 L N 2.100 123.506 121.223 0.305 0.000 2.333 56 L HA 0.411 4.751 4.340 -0.000 0.000 0.269 56 L C -0.131 176.837 176.870 0.164 0.000 1.010 56 L CA -1.123 53.830 54.840 0.188 0.000 0.818 56 L CB 1.805 43.948 42.059 0.141 0.000 1.306 56 L HN 0.521 nan 8.230 nan 0.000 0.430 57 Q N 2.912 122.782 119.800 0.117 0.000 2.311 57 Q HA 0.167 4.507 4.340 -0.000 0.000 0.272 57 Q C -1.266 174.781 176.000 0.078 0.000 1.012 57 Q CA 0.189 56.044 55.803 0.086 0.000 0.891 57 Q CB 0.739 29.518 28.738 0.070 0.000 1.201 57 Q HN 0.382 nan 8.270 nan 0.000 0.391 58 K N 3.695 124.132 120.400 0.062 0.000 2.480 58 K HA 0.543 4.863 4.320 -0.000 0.000 0.258 58 K C -0.807 175.809 176.600 0.026 0.000 0.990 58 K CA -0.817 55.496 56.287 0.043 0.000 0.857 58 K CB 1.402 33.929 32.500 0.045 0.000 1.384 58 K HN 0.608 nan 8.250 nan 0.000 0.446 59 L N 1.230 122.459 121.223 0.010 0.000 2.329 59 L HA 0.457 4.797 4.340 -0.000 0.000 0.279 59 L C -0.021 176.850 176.870 0.001 0.000 1.014 59 L CA -0.900 53.942 54.840 0.003 0.000 0.814 59 L CB 1.672 43.726 42.059 -0.008 0.000 1.257 59 L HN 0.447 nan 8.230 nan 0.000 0.424 60 K N 3.270 123.675 120.400 0.008 0.000 2.281 60 K HA 0.478 4.798 4.320 -0.000 0.000 0.272 60 K C -1.380 175.225 176.600 0.008 0.000 1.048 60 K CA -0.638 55.659 56.287 0.017 0.000 0.898 60 K CB 0.770 33.286 32.500 0.028 0.000 1.128 60 K HN 0.305 nan 8.250 nan 0.000 0.460 61 L N 4.191 125.415 121.223 0.002 0.000 2.275 61 L HA 0.360 4.700 4.340 -0.000 0.000 0.288 61 L C -0.348 176.527 176.870 0.008 0.000 1.046 61 L CA 0.022 54.860 54.840 -0.003 0.000 0.805 61 L CB 1.394 43.443 42.059 -0.018 0.000 1.193 61 L HN 0.644 nan 8.230 nan 0.000 0.426 62 E N 4.789 124.994 120.200 0.009 0.000 2.165 62 E HA 0.644 4.994 4.350 -0.000 0.000 0.266 62 E C -1.128 175.476 176.600 0.007 0.000 0.889 62 E CA -0.395 56.013 56.400 0.014 0.000 0.756 62 E CB 2.260 31.969 29.700 0.016 0.000 1.131 62 E HN 0.378 nan 8.360 nan 0.000 0.411 63 I N 2.484 123.058 120.570 0.007 0.000 2.512 63 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 63 I C -0.834 175.286 176.117 0.005 0.000 1.069 63 I CA -0.930 60.371 61.300 0.002 0.000 1.056 63 I CB 1.967 39.965 38.000 -0.003 0.000 1.229 63 I HN 0.208 nan 8.210 nan 0.000 0.429 64 V N 6.922 126.839 119.914 0.004 0.000 2.394 64 V HA 0.662 4.782 4.120 -0.000 0.000 0.282 64 V C 0.024 176.119 176.094 0.002 0.000 1.031 64 V CA -0.508 61.795 62.300 0.004 0.000 0.881 64 V CB 1.717 33.542 31.823 0.004 0.000 0.982 64 V HN 0.554 nan 8.190 nan 0.000 0.451 65 V N 1.585 121.501 119.914 0.002 0.000 3.160 65 V HA 0.724 4.844 4.120 -0.000 0.000 0.310 65 V C -0.448 175.647 176.094 0.001 0.000 1.181 65 V CA -1.059 61.241 62.300 0.001 0.000 1.047 65 V CB 2.123 33.946 31.823 -0.001 0.000 1.068 65 V HN 0.623 nan 8.190 nan 0.000 0.441 66 E N 0.969 121.169 120.200 0.000 0.000 2.390 66 E HA 0.148 4.498 4.350 -0.000 0.000 0.261 66 E C 0.418 177.018 176.600 0.000 0.000 1.076 66 E CA -0.031 56.369 56.400 0.000 0.000 0.905 66 E CB 0.912 30.611 29.700 -0.000 0.000 0.984 66 E HN 0.777 nan 8.360 nan 0.000 0.427 67 D N 1.670 122.071 120.400 0.001 0.000 2.158 67 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 67 D C 1.548 177.848 176.300 0.000 0.000 0.995 67 D CA 1.812 55.812 54.000 0.001 0.000 0.846 67 D CB -0.141 40.660 40.800 0.001 0.000 0.941 67 D HN 0.536 nan 8.370 nan 0.000 0.456 68 A N 0.457 123.276 122.820 -0.001 0.000 2.019 68 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 68 A C 1.969 179.552 177.584 -0.002 0.000 1.164 68 A CA 1.279 53.315 52.037 -0.001 0.000 0.644 68 A CB -0.436 18.563 19.000 -0.001 0.000 0.805 68 A HN 0.273 nan 8.150 nan 0.000 0.449 69 Q N -0.749 119.049 119.800 -0.002 0.000 2.392 69 Q HA 0.089 4.429 4.340 -0.000 0.000 0.203 69 Q C 1.745 177.742 176.000 -0.005 0.000 0.917 69 Q CA 0.390 56.191 55.803 -0.004 0.000 0.939 69 Q CB 0.067 28.803 28.738 -0.003 0.000 1.063 69 Q HN 0.478 nan 8.270 nan 0.000 0.516 70 V N 1.797 121.709 119.914 -0.003 0.000 2.252 70 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 70 V C 1.497 177.587 176.094 -0.007 0.000 1.056 70 V CA 2.222 64.520 62.300 -0.004 0.000 1.022 70 V CB -0.399 31.424 31.823 -0.001 0.000 0.641 70 V HN 0.377 nan 8.190 nan 0.000 0.445 71 D N -0.509 119.886 120.400 -0.007 0.000 2.218 71 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 71 D C 2.207 178.500 176.300 -0.012 0.000 0.976 71 D CA 1.566 55.560 54.000 -0.010 0.000 0.853 71 D CB -0.357 40.438 40.800 -0.008 0.000 0.939 71 D HN 0.424 nan 8.370 nan 0.000 0.481 72 T N 0.377 114.925 114.554 -0.011 0.000 2.777 72 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 72 T C 2.262 176.953 174.700 -0.015 0.000 1.040 72 T CA 0.519 62.612 62.100 -0.012 0.000 1.141 72 T CB -0.114 68.749 68.868 -0.009 0.000 0.868 72 T HN -0.013 nan 8.240 nan 0.000 0.444 73 V N 1.406 121.312 119.914 -0.014 0.000 2.307 73 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 73 V C 2.348 178.427 176.094 -0.025 0.000 1.045 73 V CA 1.398 63.687 62.300 -0.018 0.000 1.024 73 V CB -0.626 31.188 31.823 -0.015 0.000 0.651 73 V HN 0.463 nan 8.190 nan 0.000 0.449 74 I N 0.341 120.896 120.570 -0.025 0.000 2.118 74 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 74 I C 2.318 178.415 176.117 -0.034 0.000 1.070 74 I CA 1.908 63.187 61.300 -0.034 0.000 1.327 74 I CB -0.633 37.348 38.000 -0.032 0.000 1.034 74 I HN 0.295 nan 8.210 nan 0.000 0.405 75 D N 0.792 121.176 120.400 -0.026 0.000 2.123 75 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 75 D C 2.188 178.472 176.300 -0.027 0.000 0.992 75 D CA 1.146 55.131 54.000 -0.024 0.000 0.833 75 D CB -0.216 40.573 40.800 -0.018 0.000 0.954 75 D HN 0.223 nan 8.370 nan 0.000 0.455 76 K N 0.363 120.748 120.400 -0.026 0.000 2.076 76 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 76 K C 2.396 178.975 176.600 -0.036 0.000 1.051 76 K CA 0.160 56.431 56.287 -0.027 0.000 0.949 76 K CB -0.433 32.054 32.500 -0.022 0.000 0.726 76 K HN 0.266 nan 8.250 nan 0.000 0.443 77 I N 0.806 121.351 120.570 -0.041 0.000 2.163 77 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 77 I C 2.250 178.331 176.117 -0.060 0.000 1.085 77 I CA 1.006 62.273 61.300 -0.054 0.000 1.347 77 I CB -0.408 37.557 38.000 -0.059 0.000 1.044 77 I HN -0.173 nan 8.210 nan 0.000 0.408 78 V N 1.074 120.955 119.914 -0.055 0.000 2.287 78 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 78 V C 2.685 178.751 176.094 -0.046 0.000 1.053 78 V CA 2.143 64.411 62.300 -0.054 0.000 1.027 78 V CB -1.024 30.771 31.823 -0.046 0.000 0.646 78 V HN 0.523 nan 8.190 nan 0.000 0.447 79 A N -0.478 122.319 122.820 -0.038 0.000 1.969 79 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 79 A C 2.332 179.896 177.584 -0.034 0.000 1.169 79 A CA 1.889 53.908 52.037 -0.029 0.000 0.635 79 A CB -0.532 18.455 19.000 -0.022 0.000 0.810 79 A HN 0.561 nan 8.150 nan 0.000 0.445 80 A N -0.640 122.153 122.820 -0.045 0.000 1.903 80 A HA 0.406 4.726 4.320 -0.000 0.000 0.213 80 A C 2.318 179.851 177.584 -0.086 0.000 1.185 80 A CA 1.507 53.511 52.037 -0.054 0.000 0.628 80 A CB -0.628 18.340 19.000 -0.054 0.000 0.830 80 A HN 0.938 nan 8.150 nan 0.000 0.446 81 A N -0.801 121.960 122.820 -0.098 0.000 2.147 81 A HA 0.204 4.524 4.320 -0.000 0.000 0.211 81 A C 1.429 178.942 177.584 -0.119 0.000 1.160 81 A CA 0.088 52.040 52.037 -0.142 0.000 0.781 81 A CB -0.242 18.678 19.000 -0.133 0.000 0.842 81 A HN 0.440 nan 8.150 nan 0.000 0.475 82 R N 1.046 121.503 120.500 -0.072 0.000 2.489 82 R HA 0.164 4.504 4.340 -0.000 0.000 0.287 82 R C 0.802 177.091 176.300 -0.018 0.000 1.053 82 R CA 1.130 57.205 56.100 -0.043 0.000 1.036 82 R CB 0.385 30.668 30.300 -0.030 0.000 0.966 82 R HN 0.322 nan 8.270 nan 0.000 0.432 83 T N 0.229 114.786 114.554 0.005 0.000 3.004 83 T HA 0.230 4.580 4.350 -0.000 0.000 0.266 83 T C 1.138 175.863 174.700 0.040 0.000 0.986 83 T CA 0.345 62.475 62.100 0.051 0.000 0.902 83 T CB 0.677 69.615 68.868 0.116 0.000 1.118 83 T HN 0.783 nan 8.240 nan 0.000 0.522 84 G N 1.061 109.874 108.800 0.021 0.000 2.175 84 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.244 84 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.244 84 G C -0.285 174.626 174.900 0.019 0.000 0.982 84 G CA 0.042 45.152 45.100 0.017 0.000 0.641 84 G HN 0.610 nan 8.290 nan 0.000 0.527 85 E N 0.067 120.283 120.200 0.026 0.000 2.299 85 E HA 0.566 4.916 4.350 -0.000 0.000 0.265 85 E C 1.071 177.684 176.600 0.023 0.000 0.911 85 E CA -0.829 55.587 56.400 0.027 0.000 0.789 85 E CB 1.654 31.377 29.700 0.038 0.000 1.246 85 E HN 0.718 nan 8.360 nan 0.000 0.427 86 I N -1.886 118.696 120.570 0.020 0.000 2.815 86 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 86 I C 1.062 177.195 176.117 0.027 0.000 1.209 86 I CA 0.711 62.022 61.300 0.019 0.000 1.431 86 I CB -0.050 37.961 38.000 0.017 0.000 1.351 86 I HN 0.659 nan 8.210 nan 0.000 0.585 87 G N 3.313 112.128 108.800 0.025 0.000 2.157 87 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.239 87 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.239 87 G C 0.430 175.339 174.900 0.016 0.000 0.982 87 G CA 0.338 45.457 45.100 0.032 0.000 0.650 87 G HN 0.782 nan 8.290 nan 0.000 0.527 88 D N 0.585 120.985 120.400 0.000 0.000 2.178 88 D HA 0.357 4.997 4.640 -0.000 0.000 0.201 88 D C 1.672 177.940 176.300 -0.052 0.000 0.980 88 D CA 2.563 56.548 54.000 -0.025 0.000 0.842 88 D CB 0.004 40.787 40.800 -0.028 0.000 0.948 88 D HN 1.643 nan 8.370 nan 0.000 0.472 89 G N -1.002 107.766 108.800 -0.053 0.000 2.359 89 G HA2 0.176 4.136 3.960 -0.000 0.000 0.314 89 G HA3 0.176 4.136 3.960 -0.000 0.000 0.314 89 G C -1.463 173.360 174.900 -0.128 0.000 1.364 89 G CA -0.845 44.206 45.100 -0.083 0.000 0.978 89 G HN 0.095 nan 8.290 nan 0.000 0.615 90 K N -0.720 119.554 120.400 -0.210 0.000 2.502 90 K HA 0.787 5.107 4.320 -0.000 0.000 0.257 90 K C -1.016 175.234 176.600 -0.582 0.000 0.938 90 K CA -0.935 55.124 56.287 -0.379 0.000 0.819 90 K CB 1.892 34.145 32.500 -0.413 0.000 1.333 90 K HN 0.501 nan 8.250 nan 0.000 0.434 91 I N 3.452 123.639 120.570 -0.639 0.000 2.498 91 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 91 I C -1.276 174.487 176.117 -0.590 0.000 1.032 91 I CA -0.858 60.131 61.300 -0.519 0.000 1.073 91 I CB 1.346 39.206 38.000 -0.235 0.000 1.251 91 I HN 0.448 nan 8.210 nan 0.000 0.426 92 F N 5.055 124.995 119.950 -0.016 0.000 2.518 92 F HA 0.546 5.072 4.527 -0.001 0.000 0.323 92 F C -0.194 175.597 175.800 -0.014 0.000 1.129 92 F CA -0.959 57.032 58.000 -0.015 0.000 0.920 92 F CB 1.794 40.784 39.000 -0.016 0.000 1.160 92 F HN -0.056 nan 8.300 nan 0.000 0.440 93 V N 2.541 122.554 119.914 0.165 0.000 2.459 93 V HA 0.783 4.903 4.120 -0.000 0.000 0.295 93 V C -0.377 175.762 176.094 0.075 0.000 1.029 93 V CA -0.584 61.769 62.300 0.087 0.000 0.874 93 V CB 1.670 33.521 31.823 0.047 0.000 0.985 93 V HN 0.872 nan 8.190 nan 0.000 0.438 94 S N 5.081 120.812 115.700 0.052 0.000 2.588 94 S HA 0.768 5.238 4.470 -0.000 0.000 0.275 94 S C -3.255 171.356 174.600 0.019 0.000 1.130 94 S CA -1.556 56.663 58.200 0.031 0.000 0.855 94 S CB 2.733 65.946 63.200 0.022 0.000 1.116 94 S HN 0.500 nan 8.310 nan 0.000 0.472 95 P HA 0.487 nan 4.420 nan 0.000 0.282 95 P C -1.088 176.214 177.300 0.005 0.000 1.249 95 P CA -0.532 62.573 63.100 0.007 0.000 0.806 95 P CB 1.090 32.793 31.700 0.004 0.000 0.984 96 V N 2.785 122.702 119.914 0.004 0.000 2.540 96 V HA 0.154 4.274 4.120 -0.000 0.000 0.302 96 V C 0.739 176.834 176.094 0.001 0.000 1.035 96 V CA -0.173 62.128 62.300 0.002 0.000 0.873 96 V CB 1.689 33.514 31.823 0.003 0.000 0.992 96 V HN 0.450 nan 8.190 nan 0.000 0.428 97 D N 1.795 122.195 120.400 -0.000 0.000 2.183 97 D HA 0.075 4.715 4.640 -0.000 0.000 0.205 97 D C 0.448 176.747 176.300 -0.001 0.000 0.962 97 D CA 1.143 55.142 54.000 -0.001 0.000 0.849 97 D CB 0.395 41.194 40.800 -0.002 0.000 0.978 97 D HN 0.645 nan 8.370 nan 0.000 0.488 98 Q N -0.859 118.941 119.800 -0.001 0.000 2.353 98 Q HA 0.473 4.813 4.340 -0.000 0.000 0.275 98 Q C -1.286 174.714 176.000 -0.001 0.000 1.029 98 Q CA -0.450 55.353 55.803 -0.001 0.000 0.848 98 Q CB 2.621 31.358 28.738 -0.002 0.000 1.390 98 Q HN -0.189 nan 8.270 nan 0.000 0.401 99 T N 2.061 116.614 114.554 -0.001 0.000 2.841 99 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 99 T C -0.779 173.921 174.700 -0.001 0.000 0.991 99 T CA -0.410 61.690 62.100 -0.001 0.000 0.966 99 T CB 0.584 69.452 68.868 -0.000 0.000 0.962 99 T HN 0.300 nan 8.240 nan 0.000 0.438 100 I N 2.499 123.068 120.570 -0.001 0.000 2.406 100 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 100 I C 0.350 176.466 176.117 -0.001 0.000 0.999 100 I CA -0.752 60.547 61.300 -0.001 0.000 1.124 100 I CB 1.649 39.648 38.000 -0.002 0.000 1.289 100 I HN 0.378 nan 8.210 nan 0.000 0.441 101 R N 5.720 126.220 120.500 -0.001 0.000 2.248 101 R HA 0.364 4.704 4.340 -0.000 0.000 0.328 101 R C 0.668 176.967 176.300 -0.001 0.000 1.067 101 R CA -0.067 56.032 56.100 -0.001 0.000 0.924 101 R CB 0.470 30.770 30.300 -0.001 0.000 1.013 101 R HN 0.742 nan 8.270 nan 0.000 0.454 102 I N 3.788 124.357 120.570 -0.001 0.000 2.315 102 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 102 I C 2.495 178.611 176.117 -0.001 0.000 1.117 102 I CA 1.114 62.413 61.300 -0.001 0.000 1.404 102 I CB -0.197 37.802 38.000 -0.002 0.000 1.071 102 I HN 0.703 nan 8.210 nan 0.000 0.419 103 R N 0.706 121.205 120.500 -0.001 0.000 2.081 103 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 103 R C 2.082 178.381 176.300 -0.001 0.000 1.131 103 R CA 2.174 58.273 56.100 -0.001 0.000 0.960 103 R CB -0.106 30.193 30.300 -0.001 0.000 0.856 103 R HN 0.458 nan 8.270 nan 0.000 0.436 104 T N -4.934 109.620 114.554 -0.001 0.000 2.971 104 T HA 0.265 4.615 4.350 -0.000 0.000 0.252 104 T C 1.233 175.933 174.700 -0.001 0.000 1.022 104 T CA 0.334 62.433 62.100 -0.001 0.000 0.980 104 T CB 0.960 69.827 68.868 -0.001 0.000 1.044 104 T HN 0.378 nan 8.240 nan 0.000 0.501 105 G N 1.694 110.493 108.800 -0.001 0.000 2.148 105 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 105 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 105 G C -0.189 174.710 174.900 -0.001 0.000 0.981 105 G CA 0.225 45.324 45.100 -0.001 0.000 0.670 105 G HN 0.680 nan 8.290 nan 0.000 0.528 106 E N -0.023 120.176 120.200 -0.001 0.000 2.408 106 E HA 0.528 4.878 4.350 -0.000 0.000 0.259 106 E C 0.406 177.006 176.600 -0.001 0.000 1.110 106 E CA 0.247 56.647 56.400 -0.001 0.000 0.929 106 E CB 0.658 30.358 29.700 -0.001 0.000 0.971 106 E HN 0.289 nan 8.360 nan 0.000 0.438 107 K N 1.518 121.917 120.400 -0.001 0.000 2.435 107 K HA 0.219 4.539 4.320 -0.000 0.000 0.251 107 K C -0.393 176.207 176.600 -0.001 0.000 0.954 107 K CA -0.723 55.563 56.287 -0.001 0.000 0.820 107 K CB 1.314 33.813 32.500 -0.001 0.000 1.292 107 K HN 0.488 nan 8.250 nan 0.000 0.436 108 N N 0.400 119.099 118.700 -0.001 0.000 1.188 108 N HA -0.362 4.378 4.740 -0.000 0.000 0.128 108 N C 0.988 176.497 175.510 -0.000 0.000 0.759 108 N CA 1.883 54.933 53.050 -0.000 0.000 0.905 108 N CB -1.459 37.027 38.487 -0.000 0.000 1.156 108 N HN 0.743 nan 8.380 nan 0.000 0.553 109 A N 0.200 123.020 122.820 -0.000 0.000 2.009 109 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 109 A C 1.514 179.097 177.584 -0.001 0.000 1.175 109 A CA 2.546 54.582 52.037 -0.001 0.000 0.651 109 A CB -0.528 18.472 19.000 -0.001 0.000 0.815 109 A HN 0.606 nan 8.150 nan 0.000 0.459 110 D N -1.212 119.188 120.400 -0.001 0.000 2.354 110 D HA 0.242 4.882 4.640 -0.000 0.000 0.209 110 D C 1.492 177.792 176.300 -0.001 0.000 1.015 110 D CA 0.885 54.885 54.000 -0.001 0.000 0.867 110 D CB 0.192 40.992 40.800 -0.001 0.000 0.933 110 D HN 0.470 nan 8.370 nan 0.000 0.520 111 A N 0.321 123.141 122.820 -0.001 0.000 2.387 111 A HA 0.295 4.615 4.320 -0.000 0.000 0.234 111 A C 0.829 178.412 177.584 -0.001 0.000 1.253 111 A CA -0.032 52.005 52.037 -0.001 0.000 0.894 111 A CB 0.271 19.270 19.000 -0.001 0.000 0.963 111 A HN 0.031 nan 8.150 nan 0.000 0.508 112 I N 0.000 120.570 120.570 -0.001 0.000 2.984 112 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 112 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 112 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494