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 3jre_1_A DATA FIRST_RESID 8 DATA SEQUENCE SDVLTVSTVN SQDQVTQKPL RDSVKQALKN YFAQLNGQDV NDLYELVLAE DATA SEQUENCE VEQPLLDMVM QYTRGNQTRA ALMMGINRGT LRKKLKKYGM N 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.597 174.600 -0.005 0.000 1.055 8 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 8 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 9 D N 1.803 122.199 120.400 -0.006 0.000 2.476 9 D HA 0.397 5.043 4.640 0.010 0.000 0.251 9 D C 0.803 177.096 176.300 -0.011 0.000 1.291 9 D CA -0.198 53.797 54.000 -0.008 0.000 0.939 9 D CB 1.775 42.571 40.800 -0.006 0.000 1.221 9 D HN 0.068 nan 8.370 nan 0.000 0.567 10 V N 1.721 121.627 119.914 -0.014 0.000 3.129 10 V HA 0.293 4.419 4.120 0.010 0.000 0.259 10 V C 0.643 176.723 176.094 -0.023 0.000 1.116 10 V CA 0.585 62.874 62.300 -0.019 0.000 1.127 10 V CB -0.576 31.234 31.823 -0.022 0.000 0.742 10 V HN 0.408 nan 8.190 nan 0.000 0.474 11 L N 2.878 124.088 121.223 -0.022 0.000 2.277 11 L HA 0.650 4.996 4.340 0.010 0.000 0.284 11 L C 0.130 176.987 176.870 -0.022 0.000 1.028 11 L CA 0.317 55.142 54.840 -0.025 0.000 0.835 11 L CB 1.364 43.407 42.059 -0.027 0.000 1.215 11 L HN 0.489 nan 8.230 nan 0.000 0.425 12 T N 0.681 115.222 114.554 -0.022 0.000 2.883 12 T HA 0.820 5.176 4.350 0.010 0.000 0.296 12 T C -0.570 174.119 174.700 -0.019 0.000 1.117 12 T CA -0.731 61.358 62.100 -0.018 0.000 1.006 12 T CB 2.153 71.013 68.868 -0.015 0.000 1.191 12 T HN 0.262 nan 8.240 nan 0.000 0.508 13 V N -1.155 118.749 119.914 -0.017 0.000 2.962 13 V HA 0.873 4.999 4.120 0.010 0.000 0.313 13 V C -0.351 175.735 176.094 -0.013 0.000 1.099 13 V CA -0.920 61.370 62.300 -0.017 0.000 0.971 13 V CB 1.711 33.523 31.823 -0.019 0.000 1.028 13 V HN 1.072 nan 8.190 nan 0.000 0.430 14 S N 2.060 117.753 115.700 -0.013 0.000 2.554 14 S HA 0.781 5.257 4.470 0.010 0.000 0.278 14 S C 0.133 174.727 174.600 -0.009 0.000 1.242 14 S CA -0.000 58.194 58.200 -0.010 0.000 1.051 14 S CB 1.259 64.453 63.200 -0.009 0.000 0.986 14 S HN 1.428 nan 8.310 nan 0.000 0.502 15 T N -0.657 113.892 114.554 -0.007 0.000 2.952 15 T HA 0.636 4.992 4.350 0.010 0.000 0.305 15 T C -0.735 173.962 174.700 -0.005 0.000 1.064 15 T CA -0.848 61.248 62.100 -0.006 0.000 1.008 15 T CB 0.885 69.749 68.868 -0.006 0.000 1.078 15 T HN 0.631 nan 8.240 nan 0.000 0.459 16 V N 1.991 121.902 119.914 -0.004 0.000 2.628 16 V HA 0.883 5.009 4.120 0.010 0.000 0.306 16 V C -0.443 175.649 176.094 -0.003 0.000 1.045 16 V CA -1.076 61.222 62.300 -0.003 0.000 0.905 16 V CB 1.332 33.153 31.823 -0.003 0.000 0.997 16 V HN 1.156 nan 8.190 nan 0.000 0.436 17 N N 2.481 121.180 118.700 -0.002 0.000 2.518 17 N HA 0.392 5.138 4.740 0.010 0.000 0.284 17 N C 1.113 176.623 175.510 -0.001 0.000 1.230 17 N CA -0.221 52.828 53.050 -0.001 0.000 0.941 17 N CB 1.152 39.638 38.487 -0.001 0.000 1.219 17 N HN 0.778 nan 8.380 nan 0.000 0.560 18 S N -1.119 114.581 115.700 -0.001 0.000 2.400 18 S HA -0.244 4.232 4.470 0.010 0.000 0.232 18 S C 1.291 175.891 174.600 -0.000 0.000 1.025 18 S CA 1.015 59.215 58.200 -0.000 0.000 0.993 18 S CB -0.634 62.566 63.200 0.000 0.000 0.808 18 S HN 0.697 nan 8.310 nan 0.000 0.478 19 Q N 0.387 120.187 119.800 -0.000 0.000 2.482 19 Q HA 0.012 4.358 4.340 0.010 0.000 0.209 19 Q C -0.392 175.608 176.000 -0.001 0.000 0.961 19 Q CA 0.302 56.105 55.803 -0.000 0.000 0.945 19 Q CB -0.037 28.701 28.738 -0.000 0.000 1.012 19 Q HN 0.496 nan 8.270 nan 0.000 0.515 20 D N 0.539 120.939 120.400 -0.001 0.000 2.988 20 D HA -0.131 4.515 4.640 0.010 0.000 0.221 20 D C -1.072 175.227 176.300 -0.002 0.000 1.122 20 D CA 0.690 54.689 54.000 -0.001 0.000 0.821 20 D CB -0.762 40.037 40.800 -0.001 0.000 1.098 20 D HN 0.412 nan 8.370 nan 0.000 0.433 21 Q N -0.085 119.714 119.800 -0.002 0.000 2.293 21 Q HA 0.611 4.957 4.340 0.010 0.000 0.261 21 Q C 0.091 176.090 176.000 -0.002 0.000 0.960 21 Q CA -0.723 55.079 55.803 -0.002 0.000 0.882 21 Q CB 2.663 31.400 28.738 -0.001 0.000 1.275 21 Q HN -0.040 nan 8.270 nan 0.000 0.445 22 V N 1.653 121.566 119.914 -0.003 0.000 2.785 22 V HA 0.645 4.771 4.120 0.010 0.000 0.300 22 V C 0.107 176.199 176.094 -0.003 0.000 1.062 22 V CA -0.077 62.221 62.300 -0.003 0.000 1.029 22 V CB 1.758 33.579 31.823 -0.004 0.000 1.024 22 V HN 0.917 nan 8.190 nan 0.000 0.477 23 T N 2.494 117.046 114.554 -0.004 0.000 2.977 23 T HA 0.314 4.670 4.350 0.010 0.000 0.345 23 T C -1.504 173.193 174.700 -0.005 0.000 1.562 23 T CA -0.729 61.368 62.100 -0.004 0.000 1.090 23 T CB 1.766 70.632 68.868 -0.003 0.000 1.383 23 T HN 0.506 nan 8.240 nan 0.000 0.484 24 Q N 2.297 122.094 119.800 -0.005 0.000 2.260 24 Q HA 0.651 4.997 4.340 0.010 0.000 0.242 24 Q C -0.311 175.685 176.000 -0.006 0.000 0.932 24 Q CA -0.415 55.384 55.803 -0.007 0.000 0.891 24 Q CB 1.632 30.366 28.738 -0.007 0.000 1.222 24 Q HN 0.852 nan 8.270 nan 0.000 0.453 25 K N -0.557 119.838 120.400 -0.008 0.000 2.551 25 K HA 0.652 4.978 4.320 0.010 0.000 0.269 25 K C -2.913 173.682 176.600 -0.009 0.000 0.949 25 K CA -1.970 54.313 56.287 -0.007 0.000 0.849 25 K CB 1.570 34.067 32.500 -0.006 0.000 1.411 25 K HN 0.113 nan 8.250 nan 0.000 0.432 26 P HA -0.055 nan 4.420 nan 0.000 0.267 26 P C 0.448 177.740 177.300 -0.013 0.000 1.200 26 P CA -0.487 62.607 63.100 -0.010 0.000 0.772 26 P CB 0.433 32.129 31.700 -0.006 0.000 0.855 27 L N 4.286 125.499 121.223 -0.017 0.000 2.079 27 L HA -0.187 4.159 4.340 0.010 0.000 0.210 27 L C 2.463 179.321 176.870 -0.020 0.000 1.081 27 L CA 1.808 56.635 54.840 -0.022 0.000 0.752 27 L CB -0.875 41.167 42.059 -0.028 0.000 0.896 27 L HN 0.351 nan 8.230 nan 0.000 0.433 28 R N -1.238 119.253 120.500 -0.014 0.000 2.170 28 R HA -0.187 4.159 4.340 0.010 0.000 0.242 28 R C 1.451 177.748 176.300 -0.005 0.000 1.145 28 R CA 1.855 57.950 56.100 -0.009 0.000 0.984 28 R CB -0.904 29.394 30.300 -0.002 0.000 0.869 28 R HN 0.301 nan 8.270 nan 0.000 0.455 29 D N 0.505 120.901 120.400 -0.005 0.000 2.224 29 D HA -0.030 4.616 4.640 0.010 0.000 0.205 29 D C 1.743 178.039 176.300 -0.006 0.000 0.965 29 D CA 1.442 55.441 54.000 -0.002 0.000 0.852 29 D CB 0.070 40.869 40.800 -0.001 0.000 0.947 29 D HN 0.291 nan 8.370 nan 0.000 0.494 30 S N -0.206 115.486 115.700 -0.014 0.000 2.371 30 S HA -0.071 4.406 4.470 0.010 0.000 0.224 30 S C 2.313 176.895 174.600 -0.029 0.000 1.029 30 S CA 0.445 58.633 58.200 -0.021 0.000 0.978 30 S CB -0.224 62.960 63.200 -0.027 0.000 0.833 30 S HN 0.090 nan 8.310 nan 0.000 0.466 31 V N 2.135 122.030 119.914 -0.031 0.000 2.343 31 V HA -0.177 3.949 4.120 0.010 0.000 0.247 31 V C 2.422 178.497 176.094 -0.032 0.000 1.051 31 V CA 1.751 64.026 62.300 -0.041 0.000 1.036 31 V CB -0.587 31.214 31.823 -0.036 0.000 0.654 31 V HN 0.388 nan 8.190 nan 0.000 0.451 32 K N -0.249 120.145 120.400 -0.010 0.000 2.057 32 K HA -0.256 4.070 4.320 0.010 0.000 0.207 32 K C 2.357 178.961 176.600 0.007 0.000 1.049 32 K CA 1.808 58.100 56.287 0.009 0.000 0.931 32 K CB -0.145 32.367 32.500 0.021 0.000 0.714 32 K HN 0.542 nan 8.250 nan 0.000 0.440 33 Q N -0.021 119.777 119.800 -0.002 0.000 2.020 33 Q HA -0.206 4.140 4.340 0.010 0.000 0.202 33 Q C 1.933 177.924 176.000 -0.016 0.000 0.982 33 Q CA 1.754 57.556 55.803 -0.001 0.000 0.838 33 Q CB -0.251 28.484 28.738 -0.005 0.000 0.899 33 Q HN 0.381 nan 8.270 nan 0.000 0.423 34 A N 0.989 123.786 122.820 -0.038 0.000 1.881 34 A HA -0.256 4.070 4.320 0.010 0.000 0.219 34 A C 2.089 179.625 177.584 -0.081 0.000 1.215 34 A CA 1.950 53.949 52.037 -0.064 0.000 0.648 34 A CB -1.096 17.848 19.000 -0.092 0.000 0.832 34 A HN 0.498 nan 8.150 nan 0.000 0.455 35 L N -1.305 119.849 121.223 -0.114 0.000 2.056 35 L HA -0.167 4.179 4.340 0.010 0.000 0.207 35 L C 2.636 179.397 176.870 -0.183 0.000 1.078 35 L CA 1.746 56.449 54.840 -0.229 0.000 0.749 35 L CB -0.424 41.517 42.059 -0.196 0.000 0.901 35 L HN 0.416 nan 8.230 nan 0.000 0.433 36 K N 0.141 120.540 120.400 -0.001 0.000 2.113 36 K HA -0.252 4.074 4.320 0.010 0.000 0.208 36 K C 1.883 178.534 176.600 0.084 0.000 1.047 36 K CA 1.821 58.169 56.287 0.102 0.000 0.928 36 K CB -0.030 32.518 32.500 0.080 0.000 0.716 36 K HN 0.174 nan 8.250 nan 0.000 0.446 37 N N -0.527 118.193 118.700 0.032 0.000 2.250 37 N HA -0.153 4.593 4.740 0.010 0.000 0.181 37 N C 1.552 177.105 175.510 0.072 0.000 1.017 37 N CA 0.751 53.828 53.050 0.045 0.000 0.866 37 N CB -0.171 38.332 38.487 0.026 0.000 0.985 37 N HN 0.160 nan 8.380 nan 0.000 0.429 38 Y N 0.455 120.660 120.300 -0.158 0.000 2.097 38 Y HA -0.169 4.386 4.550 0.008 0.000 0.282 38 Y C 1.633 177.501 175.900 -0.052 0.000 1.152 38 Y CA 1.662 59.652 58.100 -0.182 0.000 1.136 38 Y CB -0.890 37.348 38.460 -0.370 0.000 0.975 38 Y HN 0.131 nan 8.280 nan 0.000 0.498 39 F N -0.714 119.218 119.950 -0.030 0.000 2.206 39 F HA -0.115 4.415 4.527 0.005 0.000 0.298 39 F C 2.564 178.310 175.800 -0.090 0.000 1.090 39 F CA 0.402 58.324 58.000 -0.129 0.000 1.323 39 F CB -0.487 38.488 39.000 -0.042 0.000 1.028 39 F HN 0.136 nan 8.300 nan 0.000 0.492 40 A N -0.122 122.798 122.820 0.166 0.000 1.877 40 A HA -0.239 4.087 4.320 0.010 0.000 0.216 40 A C 1.975 179.585 177.584 0.043 0.000 1.186 40 A CA 1.478 53.567 52.037 0.086 0.000 0.620 40 A CB -0.763 18.281 19.000 0.073 0.000 0.822 40 A HN 0.402 nan 8.150 nan 0.000 0.443 41 Q N -0.796 119.024 119.800 0.033 0.000 2.472 41 Q HA 0.199 4.545 4.340 0.010 0.000 0.208 41 Q C -0.145 175.847 176.000 -0.014 0.000 0.958 41 Q CA -0.114 55.699 55.803 0.017 0.000 0.932 41 Q CB -0.095 28.665 28.738 0.037 0.000 1.007 41 Q HN 0.573 nan 8.270 nan 0.000 0.508 42 L N 0.046 121.240 121.223 -0.048 0.000 2.399 42 L HA 0.189 4.535 4.340 0.010 0.000 0.265 42 L C 0.674 177.526 176.870 -0.031 0.000 1.089 42 L CA -0.248 54.553 54.840 -0.065 0.000 0.802 42 L CB 0.992 42.975 42.059 -0.125 0.000 1.180 42 L HN 0.140 nan 8.230 nan 0.000 0.454 43 N N 0.234 118.916 118.700 -0.029 0.000 1.968 43 N HA 0.149 4.895 4.740 0.010 0.000 0.151 43 N C 1.232 176.722 175.510 -0.032 0.000 1.344 43 N CA 0.225 53.260 53.050 -0.025 0.000 1.057 43 N CB 0.039 38.516 38.487 -0.016 0.000 1.232 43 N HN 0.741 nan 8.380 nan 0.000 0.355 44 G N 0.721 109.506 108.800 -0.026 0.000 2.408 44 G HA2 -0.176 3.790 3.960 0.010 0.000 0.217 44 G HA3 -0.176 3.790 3.960 0.010 0.000 0.217 44 G C 0.108 174.992 174.900 -0.027 0.000 1.150 44 G CA 0.421 45.505 45.100 -0.027 0.000 0.776 44 G HN 0.472 nan 8.290 nan 0.000 0.542 45 Q N 2.242 122.028 119.800 -0.023 0.000 2.757 45 Q HA 0.001 4.347 4.340 0.010 0.000 0.366 45 Q C -0.219 175.770 176.000 -0.018 0.000 1.083 45 Q CA 0.509 56.301 55.803 -0.017 0.000 1.146 45 Q CB 0.079 28.806 28.738 -0.019 0.000 1.060 45 Q HN 0.652 nan 8.270 nan 0.000 0.416 46 D N 0.961 121.359 120.400 -0.002 0.000 2.383 46 D HA 0.297 4.943 4.640 0.010 0.000 0.248 46 D C -0.406 175.911 176.300 0.028 0.000 1.170 46 D CA -0.574 53.431 54.000 0.008 0.000 0.977 46 D CB 0.971 41.778 40.800 0.012 0.000 1.120 46 D HN 0.205 nan 8.370 nan 0.000 0.481 47 V N 1.311 121.257 119.914 0.054 0.000 2.409 47 V HA 0.136 4.262 4.120 0.010 0.000 0.291 47 V C 1.219 177.371 176.094 0.097 0.000 1.020 47 V CA -0.768 61.594 62.300 0.103 0.000 0.848 47 V CB 0.825 32.748 31.823 0.167 0.000 0.990 47 V HN 0.648 nan 8.190 nan 0.000 0.430 48 N N 2.876 121.632 118.700 0.094 0.000 2.220 48 N HA 0.002 4.748 4.740 0.010 0.000 0.182 48 N C -0.491 175.071 175.510 0.087 0.000 1.023 48 N CA 1.109 54.205 53.050 0.076 0.000 0.856 48 N CB 0.552 39.075 38.487 0.061 0.000 0.997 48 N HN 0.933 nan 8.380 nan 0.000 0.429 49 D N 0.371 120.833 120.400 0.104 0.000 2.411 49 D HA 0.100 4.746 4.640 0.010 0.000 0.239 49 D C -0.054 176.318 176.300 0.120 0.000 1.307 49 D CA -0.376 53.690 54.000 0.111 0.000 0.930 49 D CB 0.625 41.480 40.800 0.091 0.000 1.395 49 D HN -0.021 nan 8.370 nan 0.000 0.536 50 L N 0.875 122.187 121.223 0.149 0.000 2.416 50 L HA 0.242 4.588 4.340 0.010 0.000 0.216 50 L C 1.267 178.198 176.870 0.101 0.000 1.098 50 L CA 0.966 55.884 54.840 0.131 0.000 0.840 50 L CB -0.371 41.804 42.059 0.193 0.000 0.981 50 L HN 0.544 nan 8.230 nan 0.000 0.462 51 Y N 0.191 120.519 120.300 0.046 0.000 2.314 51 Y HA -0.176 4.379 4.550 0.009 0.000 0.293 51 Y C 2.453 178.368 175.900 0.026 0.000 1.129 51 Y CA 1.901 60.021 58.100 0.034 0.000 1.201 51 Y CB 0.220 38.701 38.460 0.035 0.000 0.999 51 Y HN 0.359 nan 8.280 nan 0.000 0.541 52 E N -0.088 120.155 120.200 0.072 0.000 2.107 52 E HA -0.150 4.206 4.350 0.010 0.000 0.191 52 E C 1.970 178.540 176.600 -0.050 0.000 0.982 52 E CA 1.044 57.452 56.400 0.012 0.000 0.809 52 E CB -0.449 29.295 29.700 0.073 0.000 0.756 52 E HN 0.444 nan 8.360 nan 0.000 0.459 53 L N -0.237 120.958 121.223 -0.047 0.000 1.994 53 L HA -0.098 4.248 4.340 0.010 0.000 0.208 53 L C 2.162 178.955 176.870 -0.128 0.000 1.071 53 L CA 1.608 56.403 54.840 -0.075 0.000 0.745 53 L CB -0.807 41.201 42.059 -0.085 0.000 0.892 53 L HN 0.097 nan 8.230 nan 0.000 0.431 54 V N -0.587 119.227 119.914 -0.166 0.000 2.358 54 V HA -0.239 3.887 4.120 0.010 0.000 0.246 54 V C 2.565 178.537 176.094 -0.203 0.000 1.047 54 V CA 1.550 63.737 62.300 -0.187 0.000 1.035 54 V CB -0.515 31.202 31.823 -0.177 0.000 0.658 54 V HN 0.473 nan 8.190 nan 0.000 0.452 55 L N 0.691 121.747 121.223 -0.279 0.000 2.013 55 L HA -0.185 4.161 4.340 0.010 0.000 0.212 55 L C 2.512 179.319 176.870 -0.105 0.000 1.073 55 L CA 2.415 57.109 54.840 -0.244 0.000 0.753 55 L CB -0.842 41.019 42.059 -0.331 0.000 0.890 55 L HN 0.270 nan 8.230 nan 0.000 0.432 56 A N -1.124 121.664 122.820 -0.053 0.000 1.908 56 A HA -0.272 4.054 4.320 0.010 0.000 0.218 56 A C 2.253 179.750 177.584 -0.145 0.000 1.181 56 A CA 1.879 53.916 52.037 0.001 0.000 0.627 56 A CB -0.671 18.360 19.000 0.052 0.000 0.818 56 A HN 0.495 nan 8.150 nan 0.000 0.445 57 E N -0.897 119.221 120.200 -0.137 0.000 2.347 57 E HA -0.018 4.338 4.350 0.010 0.000 0.196 57 E C 1.499 178.005 176.600 -0.157 0.000 1.008 57 E CA 0.975 57.284 56.400 -0.151 0.000 0.852 57 E CB 0.044 29.657 29.700 -0.144 0.000 0.783 57 E HN 0.307 nan 8.360 nan 0.000 0.505 58 V N -0.244 119.579 119.914 -0.151 0.000 3.212 58 V HA 0.031 4.157 4.120 0.010 0.000 0.244 58 V C 1.697 177.710 176.094 -0.134 0.000 1.151 58 V CA 0.682 62.904 62.300 -0.130 0.000 1.119 58 V CB 0.044 31.802 31.823 -0.109 0.000 0.838 58 V HN 0.167 nan 8.190 nan 0.000 0.470 59 E N 0.127 120.237 120.200 -0.150 0.000 2.152 59 E HA -0.220 4.136 4.350 0.010 0.000 0.192 59 E C 2.179 178.610 176.600 -0.282 0.000 0.983 59 E CA 1.075 57.392 56.400 -0.140 0.000 0.818 59 E CB 0.011 29.716 29.700 0.009 0.000 0.758 59 E HN 0.644 nan 8.360 nan 0.000 0.467 60 Q N 0.208 119.723 119.800 -0.475 0.000 1.993 60 Q HA -0.126 4.220 4.340 0.010 0.000 0.202 60 Q C -0.726 175.138 176.000 -0.225 0.000 0.984 60 Q CA 1.560 57.082 55.803 -0.469 0.000 0.837 60 Q CB -0.786 27.654 28.738 -0.497 0.000 0.902 60 Q HN 0.285 nan 8.270 nan 0.000 0.423 61 P HA -0.105 nan 4.420 nan 0.000 0.233 61 P C 1.084 178.334 177.300 -0.084 0.000 1.167 61 P CA 0.746 63.781 63.100 -0.109 0.000 0.770 61 P CB 0.144 31.786 31.700 -0.096 0.000 0.837 62 L N -0.257 120.913 121.223 -0.089 0.000 2.068 62 L HA -0.006 4.340 4.340 0.010 0.000 0.204 62 L C 2.404 179.249 176.870 -0.041 0.000 1.076 62 L CA 1.574 56.378 54.840 -0.060 0.000 0.753 62 L CB -1.494 40.534 42.059 -0.052 0.000 0.910 62 L HN -0.192 nan 8.230 nan 0.000 0.439 63 L N -0.302 120.895 121.223 -0.043 0.000 2.017 63 L HA -0.214 4.132 4.340 0.010 0.000 0.208 63 L C 2.353 179.219 176.870 -0.007 0.000 1.073 63 L CA 1.676 56.511 54.840 -0.009 0.000 0.745 63 L CB -0.796 41.269 42.059 0.011 0.000 0.894 63 L HN 0.348 nan 8.230 nan 0.000 0.432 64 D N -0.260 120.122 120.400 -0.030 0.000 2.123 64 D HA -0.217 4.429 4.640 0.010 0.000 0.196 64 D C 2.206 178.507 176.300 0.001 0.000 0.992 64 D CA 1.408 55.398 54.000 -0.017 0.000 0.833 64 D CB 0.115 40.892 40.800 -0.038 0.000 0.954 64 D HN 0.050 nan 8.370 nan 0.000 0.455 65 M N 0.161 119.757 119.600 -0.007 0.000 2.254 65 M HA -0.034 4.452 4.480 0.010 0.000 0.265 65 M C 2.377 178.703 176.300 0.044 0.000 1.066 65 M CA 0.759 56.064 55.300 0.010 0.000 1.123 65 M CB -0.763 31.826 32.600 -0.018 0.000 1.388 65 M HN 0.189 nan 8.290 nan 0.000 0.425 66 V N -2.148 117.787 119.914 0.035 0.000 2.788 66 V HA -0.083 4.043 4.120 0.010 0.000 0.251 66 V C 2.043 178.204 176.094 0.113 0.000 1.068 66 V CA 0.830 63.177 62.300 0.078 0.000 1.090 66 V CB -0.435 31.414 31.823 0.043 0.000 0.710 66 V HN 0.248 nan 8.190 nan 0.000 0.467 67 M N -0.042 119.599 119.600 0.069 0.000 2.419 67 M HA -0.000 4.486 4.480 0.010 0.000 0.264 67 M C 2.181 178.513 176.300 0.053 0.000 1.082 67 M CA 1.539 56.872 55.300 0.056 0.000 1.119 67 M CB -0.938 31.684 32.600 0.037 0.000 1.398 67 M HN 0.540 nan 8.290 nan 0.000 0.453 68 Q N -0.565 119.272 119.800 0.062 0.000 2.016 68 Q HA -0.202 4.144 4.340 0.010 0.000 0.200 68 Q C 2.052 178.099 176.000 0.077 0.000 0.978 68 Q CA 1.664 57.500 55.803 0.056 0.000 0.833 68 Q CB -0.167 28.605 28.738 0.057 0.000 0.895 68 Q HN 0.454 nan 8.270 nan 0.000 0.427 69 Y N 0.755 121.051 120.300 -0.007 0.000 2.128 69 Y HA -0.208 4.350 4.550 0.012 0.000 0.284 69 Y C 2.149 178.047 175.900 -0.003 0.000 1.154 69 Y CA 1.958 60.055 58.100 -0.005 0.000 1.149 69 Y CB -0.288 38.168 38.460 -0.006 0.000 0.976 69 Y HN 0.232 nan 8.280 nan 0.000 0.505 70 T N -2.057 112.553 114.554 0.092 0.000 3.272 70 T HA 0.139 4.495 4.350 0.010 0.000 0.250 70 T C 0.798 175.479 174.700 -0.032 0.000 1.082 70 T CA 0.310 62.413 62.100 0.005 0.000 0.968 70 T CB -0.414 68.501 68.868 0.079 0.000 1.015 70 T HN 0.286 nan 8.240 nan 0.000 0.563 71 R N 0.469 120.941 120.500 -0.046 0.000 3.516 71 R HA -0.170 4.176 4.340 0.010 0.000 0.271 71 R C 1.269 177.561 176.300 -0.013 0.000 1.098 71 R CA 0.912 56.990 56.100 -0.038 0.000 0.732 71 R CB -2.063 28.201 30.300 -0.060 0.000 1.152 71 R HN 1.151 nan 8.270 nan 0.000 0.455 72 G N -1.037 107.765 108.800 0.004 0.000 2.162 72 G HA2 -0.400 3.566 3.960 0.010 0.000 0.260 72 G HA3 -0.400 3.566 3.960 0.010 0.000 0.260 72 G C -0.065 174.842 174.900 0.011 0.000 0.976 72 G CA 0.167 45.273 45.100 0.010 0.000 0.655 72 G HN 0.597 nan 8.290 nan 0.000 0.533 73 N N 1.102 119.808 118.700 0.010 0.000 2.466 73 N HA 0.206 4.952 4.740 0.010 0.000 0.263 73 N C 1.665 177.188 175.510 0.021 0.000 1.178 73 N CA 0.279 53.335 53.050 0.011 0.000 0.983 73 N CB 0.150 38.641 38.487 0.006 0.000 1.331 73 N HN 0.616 nan 8.380 nan 0.000 0.500 74 Q N 1.161 120.972 119.800 0.019 0.000 2.197 74 Q HA -0.158 4.188 4.340 0.010 0.000 0.207 74 Q C 0.999 177.013 176.000 0.022 0.000 0.984 74 Q CA 1.941 57.757 55.803 0.022 0.000 0.869 74 Q CB 0.119 28.868 28.738 0.018 0.000 0.906 74 Q HN 0.620 nan 8.270 nan 0.000 0.426 75 T N 0.157 114.722 114.554 0.019 0.000 2.809 75 T HA -0.060 4.296 4.350 0.010 0.000 0.260 75 T C 1.713 176.428 174.700 0.023 0.000 1.039 75 T CA 0.855 62.966 62.100 0.018 0.000 1.141 75 T CB -0.102 68.774 68.868 0.014 0.000 0.869 75 T HN 0.218 nan 8.240 nan 0.000 0.437 76 R N 0.982 121.498 120.500 0.027 0.000 2.092 76 R HA 0.086 4.432 4.340 0.010 0.000 0.231 76 R C 2.824 179.153 176.300 0.049 0.000 1.119 76 R CA 1.084 57.207 56.100 0.037 0.000 0.970 76 R CB -0.538 29.785 30.300 0.039 0.000 0.864 76 R HN 0.369 nan 8.270 nan 0.000 0.440 77 A N 1.469 124.319 122.820 0.050 0.000 1.852 77 A HA -0.265 4.061 4.320 0.010 0.000 0.217 77 A C 2.399 180.005 177.584 0.038 0.000 1.215 77 A CA 2.172 54.240 52.037 0.052 0.000 0.641 77 A CB -1.228 17.800 19.000 0.047 0.000 0.838 77 A HN 0.422 nan 8.150 nan 0.000 0.450 78 A N -0.655 122.184 122.820 0.031 0.000 1.927 78 A HA -0.165 4.161 4.320 0.010 0.000 0.220 78 A C 2.202 179.799 177.584 0.023 0.000 1.185 78 A CA 1.962 54.014 52.037 0.025 0.000 0.639 78 A CB -0.779 18.235 19.000 0.022 0.000 0.820 78 A HN 0.542 nan 8.150 nan 0.000 0.451 79 L N -1.839 119.399 121.223 0.025 0.000 2.109 79 L HA -0.084 4.262 4.340 0.010 0.000 0.207 79 L C 2.761 179.644 176.870 0.022 0.000 1.086 79 L CA 1.488 56.341 54.840 0.022 0.000 0.760 79 L CB -0.406 41.667 42.059 0.023 0.000 0.910 79 L HN 0.501 nan 8.230 nan 0.000 0.437 80 M N -0.523 119.094 119.600 0.029 0.000 2.159 80 M HA -0.195 4.291 4.480 0.010 0.000 0.263 80 M C 2.158 178.463 176.300 0.009 0.000 1.063 80 M CA 1.753 57.068 55.300 0.024 0.000 1.110 80 M CB 0.081 32.706 32.600 0.041 0.000 1.374 80 M HN 0.214 nan 8.290 nan 0.000 0.411 81 M N -1.462 118.145 119.600 0.012 0.000 2.476 81 M HA 0.179 4.665 4.480 0.010 0.000 0.262 81 M C 1.321 177.626 176.300 0.009 0.000 1.111 81 M CA 0.931 56.235 55.300 0.007 0.000 1.127 81 M CB 0.098 32.706 32.600 0.013 0.000 1.376 81 M HN 0.541 nan 8.290 nan 0.000 0.465 82 G N 2.781 111.588 108.800 0.012 0.000 2.136 82 G HA2 -0.228 3.738 3.960 0.010 0.000 0.242 82 G HA3 -0.228 3.738 3.960 0.010 0.000 0.242 82 G C 0.090 174.999 174.900 0.015 0.000 0.989 82 G CA 0.427 45.535 45.100 0.012 0.000 0.682 82 G HN 0.610 nan 8.290 nan 0.000 0.522 83 I N -2.962 117.618 120.570 0.017 0.000 2.863 83 I HA 0.603 4.779 4.170 0.010 0.000 0.311 83 I C 0.326 176.453 176.117 0.017 0.000 1.026 83 I CA -1.489 59.822 61.300 0.018 0.000 1.077 83 I CB 1.450 39.463 38.000 0.023 0.000 1.262 83 I HN 0.019 nan 8.210 nan 0.000 0.461 84 N N 2.362 121.071 118.700 0.016 0.000 2.492 84 N HA 0.024 4.770 4.740 0.010 0.000 0.260 84 N C 0.844 176.363 175.510 0.015 0.000 1.215 84 N CA 0.002 53.060 53.050 0.014 0.000 0.923 84 N CB 1.086 39.580 38.487 0.012 0.000 1.092 84 N HN 0.733 nan 8.380 nan 0.000 0.448 85 R N 2.531 123.039 120.500 0.013 0.000 2.159 85 R HA -0.116 4.230 4.340 0.010 0.000 0.237 85 R C 1.733 178.041 176.300 0.012 0.000 1.131 85 R CA 1.912 58.020 56.100 0.014 0.000 0.982 85 R CB -0.369 29.938 30.300 0.012 0.000 0.868 85 R HN 0.748 nan 8.270 nan 0.000 0.453 86 G N -1.029 107.777 108.800 0.010 0.000 2.396 86 G HA2 -0.162 3.804 3.960 0.010 0.000 0.214 86 G HA3 -0.162 3.804 3.960 0.010 0.000 0.214 86 G C 1.276 176.180 174.900 0.007 0.000 1.166 86 G CA 0.859 45.963 45.100 0.007 0.000 0.793 86 G HN 0.296 nan 8.290 nan 0.000 0.533 87 T N 1.474 116.034 114.554 0.010 0.000 2.653 87 T HA -0.208 4.148 4.350 0.010 0.000 0.268 87 T C 2.209 176.918 174.700 0.015 0.000 1.035 87 T CA 1.480 63.587 62.100 0.011 0.000 1.154 87 T CB -0.288 68.590 68.868 0.016 0.000 0.862 87 T HN 0.141 nan 8.240 nan 0.000 0.441 88 L N 1.672 122.907 121.223 0.020 0.000 2.046 88 L HA -0.039 4.307 4.340 0.010 0.000 0.208 88 L C 2.344 179.229 176.870 0.025 0.000 1.077 88 L CA 1.634 56.490 54.840 0.027 0.000 0.747 88 L CB -0.655 41.421 42.059 0.028 0.000 0.896 88 L HN 0.167 nan 8.230 nan 0.000 0.432 89 R N -0.223 120.287 120.500 0.016 0.000 2.073 89 R HA -0.187 4.159 4.340 0.010 0.000 0.234 89 R C 2.320 178.623 176.300 0.004 0.000 1.134 89 R CA 1.541 57.648 56.100 0.012 0.000 0.952 89 R CB -0.671 29.633 30.300 0.007 0.000 0.850 89 R HN 0.371 nan 8.270 nan 0.000 0.433 90 K N 1.711 122.108 120.400 -0.004 0.000 2.044 90 K HA -0.181 4.145 4.320 0.010 0.000 0.210 90 K C 1.920 178.493 176.600 -0.045 0.000 1.049 90 K CA 1.664 57.938 56.287 -0.022 0.000 0.927 90 K CB 0.045 32.533 32.500 -0.020 0.000 0.713 90 K HN 0.102 nan 8.250 nan 0.000 0.443 91 K N 0.355 120.740 120.400 -0.024 0.000 2.211 91 K HA -0.095 4.231 4.320 0.010 0.000 0.203 91 K C 2.131 178.737 176.600 0.009 0.000 1.050 91 K CA 0.922 57.188 56.287 -0.035 0.000 0.945 91 K CB -0.021 32.515 32.500 0.060 0.000 0.732 91 K HN 0.200 nan 8.250 nan 0.000 0.451 92 L N 0.737 121.985 121.223 0.041 0.000 2.109 92 L HA -0.138 4.208 4.340 0.010 0.000 0.207 92 L C 2.474 179.367 176.870 0.039 0.000 1.086 92 L CA 0.928 55.813 54.840 0.076 0.000 0.760 92 L CB -0.212 41.880 42.059 0.055 0.000 0.910 92 L HN 0.040 nan 8.230 nan 0.000 0.437 93 K N 0.908 121.303 120.400 -0.009 0.000 2.026 93 K HA -0.236 4.091 4.320 0.010 0.000 0.208 93 K C 2.130 178.683 176.600 -0.078 0.000 1.048 93 K CA 1.521 57.790 56.287 -0.030 0.000 0.929 93 K CB -0.109 32.372 32.500 -0.033 0.000 0.713 93 K HN -0.001 nan 8.250 nan 0.000 0.439 94 K N -0.890 119.403 120.400 -0.178 0.000 2.074 94 K HA -0.205 4.121 4.320 0.010 0.000 0.209 94 K C 1.218 177.596 176.600 -0.369 0.000 1.048 94 K CA 1.760 57.839 56.287 -0.348 0.000 0.926 94 K CB -0.146 31.994 32.500 -0.599 0.000 0.713 94 K HN 0.242 nan 8.250 nan 0.000 0.444 95 Y N -0.365 119.931 120.300 -0.006 0.000 2.457 95 Y HA 0.249 4.803 4.550 0.007 0.000 0.263 95 Y C 0.989 176.885 175.900 -0.007 0.000 1.164 95 Y CA 0.187 58.282 58.100 -0.009 0.000 1.274 95 Y CB 0.468 38.921 38.460 -0.012 0.000 1.097 95 Y HN 0.261 nan 8.280 nan 0.000 0.523 96 G N 2.063 110.919 108.800 0.092 0.000 2.359 96 G HA2 -0.283 3.683 3.960 0.010 0.000 0.298 96 G HA3 -0.283 3.683 3.960 0.010 0.000 0.298 96 G C -0.034 174.907 174.900 0.067 0.000 1.030 96 G CA 0.466 45.602 45.100 0.059 0.000 1.149 96 G HN 0.387 nan 8.290 nan 0.000 0.512 97 M N -0.035 119.610 119.600 0.074 0.000 1.980 97 M HA 0.521 5.007 4.480 0.010 0.000 0.282 97 M C -0.323 176.003 176.300 0.043 0.000 0.878 97 M CA -0.930 54.403 55.300 0.054 0.000 0.900 97 M CB 1.027 33.662 32.600 0.059 0.000 1.577 97 M HN 0.314 nan 8.290 nan 0.000 0.396 98 N N 0.000 118.718 118.700 0.029 0.000 1.763 98 N HA 0.000 4.746 4.740 0.010 0.000 0.220 98 N CA 0.000 53.063 53.050 0.022 0.000 0.885 98 N CB 0.000 38.499 38.487 0.021 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667