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 1ga5_1_E DATA FIRST_RESID -2 DATA SEQUENCE VLLCKVCGDV ASGFHYGVLA CEGCKGFFRR SIQQNQYKRC LKNENCSIVR DATA SEQUENCE INRNRCQQCR FKKCLSVGMS RDAVRFGRIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 V HA 0.000 nan 4.120 nan 0.000 0.244 -2 V C 0.000 176.098 176.094 0.006 0.000 1.182 -2 V CA 0.000 62.302 62.300 0.004 0.000 1.235 -2 V CB 0.000 31.827 31.823 0.006 0.000 1.184 -1 L N 3.150 124.379 121.223 0.009 0.000 2.380 -1 L HA 0.553 4.893 4.340 -0.000 0.000 0.273 -1 L C -0.615 176.266 176.870 0.018 0.000 1.138 -1 L CA -0.094 54.755 54.840 0.015 0.000 0.832 -1 L CB 0.534 42.605 42.059 0.019 0.000 1.124 -1 L HN 0.394 nan 8.230 nan 0.000 0.454 0 L N 2.420 123.653 121.223 0.017 0.000 2.346 0 L HA 0.397 4.737 4.340 -0.000 0.000 0.274 0 L C -0.076 176.804 176.870 0.016 0.000 1.007 0 L CA -0.720 54.129 54.840 0.015 0.000 0.818 0 L CB 2.076 44.140 42.059 0.008 0.000 1.284 0 L HN 0.660 nan 8.230 nan 0.000 0.424 1 C N 2.335 121.646 119.300 0.017 0.000 2.633 1 C HA -0.018 4.442 4.460 -0.000 0.000 0.415 1 C C 1.790 176.780 174.990 0.001 0.000 1.393 1 C CA -0.103 58.924 59.018 0.015 0.000 1.700 1 C CB -0.276 27.475 27.740 0.018 0.000 2.541 1 C HN 0.961 nan 8.230 nan 0.000 0.603 2 K N 3.602 123.997 120.400 -0.007 0.000 2.432 2 K HA 0.009 4.329 4.320 -0.000 0.000 0.196 2 K C 1.369 177.955 176.600 -0.023 0.000 1.038 2 K CA 0.966 57.243 56.287 -0.016 0.000 0.986 2 K CB 0.217 32.702 32.500 -0.026 0.000 0.782 2 K HN 0.778 nan 8.250 nan 0.000 0.485 3 V N -0.046 119.856 119.914 -0.021 0.000 2.403 3 V HA -0.152 3.968 4.120 -0.000 0.000 0.239 3 V C 2.096 178.172 176.094 -0.031 0.000 1.041 3 V CA 1.384 63.669 62.300 -0.025 0.000 1.051 3 V CB 0.436 32.251 31.823 -0.015 0.000 0.704 3 V HN 0.673 nan 8.190 nan 0.000 0.472 4 C N -0.887 118.396 119.300 -0.028 0.000 3.228 4 C HA 0.689 5.149 4.460 -0.000 0.000 0.290 4 C C 1.926 176.903 174.990 -0.022 0.000 1.301 4 C CA 0.094 59.091 59.018 -0.035 0.000 1.703 4 C CB 0.091 27.803 27.740 -0.047 0.000 2.141 4 C HN 0.897 nan 8.230 nan 0.000 0.656 5 G N 0.956 109.749 108.800 -0.013 0.000 2.268 5 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.240 5 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.240 5 G C -0.112 174.787 174.900 -0.002 0.000 1.010 5 G CA 0.512 45.607 45.100 -0.008 0.000 0.618 5 G HN 0.631 nan 8.290 nan 0.000 0.516 6 D N 1.012 121.411 120.400 -0.002 0.000 2.364 6 D HA 0.326 4.966 4.640 -0.000 0.000 0.236 6 D C 1.626 177.933 176.300 0.012 0.000 1.221 6 D CA 0.548 54.550 54.000 0.004 0.000 0.891 6 D CB 0.983 41.785 40.800 0.003 0.000 1.190 6 D HN 1.084 nan 8.370 nan 0.000 0.449 7 V N -0.073 119.850 119.914 0.016 0.000 2.617 7 V HA 0.367 4.487 4.120 -0.000 0.000 0.304 7 V C 0.391 176.506 176.094 0.035 0.000 1.040 7 V CA -0.658 61.655 62.300 0.022 0.000 1.149 7 V CB -0.182 31.654 31.823 0.021 0.000 0.914 7 V HN 0.560 nan 8.190 nan 0.000 0.487 8 A N 4.209 127.052 122.820 0.038 0.000 2.425 8 A HA 0.557 4.877 4.320 -0.000 0.000 0.249 8 A C 1.224 178.850 177.584 0.071 0.000 1.084 8 A CA 0.155 52.226 52.037 0.057 0.000 0.781 8 A CB 0.675 19.701 19.000 0.042 0.000 1.019 8 A HN 1.916 nan 8.150 nan 0.000 0.490 9 S N 1.227 117.003 115.700 0.127 0.000 2.540 9 S HA 0.520 4.990 4.470 -0.000 0.000 0.218 9 S C 0.755 175.437 174.600 0.137 0.000 0.977 9 S CA 0.599 58.888 58.200 0.148 0.000 0.918 9 S CB -0.420 62.891 63.200 0.184 0.000 0.806 9 S HN 2.318 nan 8.310 nan 0.000 0.496 10 G N 0.598 109.401 108.800 0.005 0.000 2.351 10 G HA2 0.310 4.270 3.960 -0.000 0.000 0.279 10 G HA3 0.310 4.270 3.960 -0.000 0.000 0.279 10 G C -1.934 172.722 174.900 -0.407 0.000 1.297 10 G CA -0.915 44.045 45.100 -0.233 0.000 0.886 10 G HN 0.233 nan 8.290 nan 0.000 0.493 11 F N 2.872 122.439 119.950 -0.639 0.000 2.313 11 F HA 0.619 5.146 4.527 0.000 0.000 0.369 11 F C -0.131 175.292 175.800 -0.627 0.000 1.109 11 F CA -0.726 56.992 58.000 -0.470 0.000 1.132 11 F CB 0.437 39.268 39.000 -0.281 0.000 1.291 11 F HN 0.355 nan 8.300 nan 0.000 0.496 12 H N 5.765 124.594 119.070 -0.401 0.000 2.505 12 H HA 0.210 4.766 4.556 -0.000 0.000 0.338 12 H C -0.418 174.587 175.328 -0.538 0.000 1.057 12 H CA -0.589 55.167 56.048 -0.485 0.000 1.202 12 H CB 0.763 30.349 29.762 -0.293 0.000 1.466 12 H HN 0.680 nan 8.280 nan 0.000 0.499 13 Y N 1.175 121.328 120.300 -0.245 0.000 3.825 13 Y HA -0.262 4.288 4.550 0.001 0.000 0.221 13 Y C 1.613 177.261 175.900 -0.420 0.000 1.195 13 Y CA 1.375 59.314 58.100 -0.267 0.000 1.699 13 Y CB -1.867 36.429 38.460 -0.273 0.000 1.531 13 Y HN 1.133 nan 8.280 nan 0.000 0.640 14 G N -1.966 106.441 108.800 -0.654 0.000 2.175 14 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.244 14 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.244 14 G C -0.092 174.210 174.900 -0.997 0.000 0.982 14 G CA 0.116 44.776 45.100 -0.733 0.000 0.641 14 G HN 1.625 nan 8.290 nan 0.000 0.527 15 V N -1.869 117.412 119.914 -1.055 0.000 2.971 15 V HA 0.837 4.957 4.120 -0.000 0.000 0.309 15 V C 0.228 176.038 176.094 -0.473 0.000 1.130 15 V CA -1.581 60.375 62.300 -0.574 0.000 0.964 15 V CB 1.903 33.564 31.823 -0.271 0.000 1.029 15 V HN 0.452 nan 8.190 nan 0.000 0.427 16 L N 4.084 125.233 121.223 -0.123 0.000 2.410 16 L HA 0.781 5.121 4.340 -0.000 0.000 0.273 16 L C 0.587 177.444 176.870 -0.021 0.000 1.144 16 L CA 0.827 55.661 54.840 -0.011 0.000 0.863 16 L CB 0.759 42.868 42.059 0.083 0.000 1.140 16 L HN 1.125 nan 8.230 nan 0.000 0.463 17 A N 2.257 125.102 122.820 0.041 0.000 2.609 17 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 17 A C -0.503 177.187 177.584 0.176 0.000 1.096 17 A CA -0.741 51.358 52.037 0.103 0.000 0.684 17 A CB 0.942 20.007 19.000 0.108 0.000 1.282 17 A HN 0.844 nan 8.150 nan 0.000 0.412 18 C N -0.634 118.732 119.300 0.110 0.000 2.470 18 C HA 0.644 5.104 4.460 -0.000 0.000 0.350 18 C C 1.463 176.494 174.990 0.069 0.000 1.341 18 C CA -0.298 58.774 59.018 0.090 0.000 2.440 18 C CB 0.237 28.006 27.740 0.048 0.000 2.295 18 C HN 0.875 nan 8.230 nan 0.000 0.645 19 E N 0.864 121.087 120.200 0.038 0.000 2.110 19 E HA -0.033 4.316 4.350 -0.000 0.000 0.193 19 E C 2.230 178.843 176.600 0.021 0.000 0.988 19 E CA 1.855 58.250 56.400 -0.009 0.000 0.804 19 E CB -0.809 28.895 29.700 0.005 0.000 0.745 19 E HN 1.004 nan 8.360 nan 0.000 0.458 20 G N 0.700 109.525 108.800 0.041 0.000 2.453 20 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.215 20 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.215 20 G C 1.922 176.894 174.900 0.121 0.000 1.201 20 G CA 1.171 46.309 45.100 0.063 0.000 0.784 20 G HN 0.352 nan 8.290 nan 0.000 0.545 21 C N 0.462 119.825 119.300 0.105 0.000 2.422 21 C HA 0.076 4.536 4.460 -0.000 0.000 0.279 21 C C 2.688 177.846 174.990 0.279 0.000 1.305 21 C CA 0.963 60.092 59.018 0.185 0.000 1.757 21 C CB -0.673 27.131 27.740 0.107 0.000 1.962 21 C HN 0.603 nan 8.230 nan 0.000 0.499 22 K N 1.299 121.803 120.400 0.174 0.000 2.026 22 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 22 K C 2.146 178.903 176.600 0.262 0.000 1.048 22 K CA 1.930 58.329 56.287 0.186 0.000 0.929 22 K CB -0.535 31.854 32.500 -0.184 0.000 0.713 22 K HN 0.480 nan 8.250 nan 0.000 0.439 23 G N 0.496 109.399 108.800 0.172 0.000 2.394 23 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 23 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 23 G C 1.345 176.358 174.900 0.188 0.000 1.165 23 G CA 0.471 45.664 45.100 0.155 0.000 0.784 23 G HN 0.416 nan 8.290 nan 0.000 0.535 24 F N 0.720 120.732 119.950 0.103 0.000 2.102 24 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 24 F C 2.148 178.029 175.800 0.136 0.000 1.105 24 F CA 1.586 59.646 58.000 0.101 0.000 1.239 24 F CB -0.286 38.770 39.000 0.093 0.000 0.991 24 F HN 0.130 nan 8.300 nan 0.000 0.474 25 F N 1.174 121.227 119.950 0.171 0.000 2.134 25 F HA -0.124 4.403 4.527 0.000 0.000 0.299 25 F C 2.721 178.422 175.800 -0.165 0.000 1.097 25 F CA 2.021 60.058 58.000 0.061 0.000 1.264 25 F CB -0.584 38.486 39.000 0.118 0.000 1.001 25 F HN -0.115 nan 8.300 nan 0.000 0.479 26 R N 0.321 120.800 120.500 -0.035 0.000 2.062 26 R HA -0.180 4.160 4.340 -0.000 0.000 0.231 26 R C 2.580 178.738 176.300 -0.236 0.000 1.136 26 R CA 1.560 57.562 56.100 -0.163 0.000 0.948 26 R CB -0.463 29.902 30.300 0.109 0.000 0.845 26 R HN 0.246 nan 8.270 nan 0.000 0.430 27 R N 0.293 120.688 120.500 -0.175 0.000 2.113 27 R HA -0.174 4.166 4.340 -0.000 0.000 0.244 27 R C 2.018 178.085 176.300 -0.389 0.000 1.142 27 R CA 2.326 58.295 56.100 -0.218 0.000 0.953 27 R CB -0.229 29.971 30.300 -0.167 0.000 0.860 27 R HN 0.202 nan 8.270 nan 0.000 0.438 28 S N 1.128 116.463 115.700 -0.609 0.000 2.500 28 S HA -0.189 4.281 4.470 -0.000 0.000 0.210 28 S C 1.985 176.162 174.600 -0.705 0.000 1.101 28 S CA 1.417 59.095 58.200 -0.871 0.000 1.272 28 S CB -0.653 61.705 63.200 -1.404 0.000 1.071 28 S HN 0.583 nan 8.310 nan 0.000 0.397 29 I N 0.450 120.594 120.570 -0.710 0.000 2.229 29 I HA -0.259 3.911 4.170 -0.000 0.000 0.250 29 I C 1.684 177.607 176.117 -0.324 0.000 1.096 29 I CA 1.776 62.799 61.300 -0.462 0.000 1.358 29 I CB -0.558 37.143 38.000 -0.499 0.000 1.047 29 I HN 0.297 nan 8.210 nan 0.000 0.422 30 Q N 2.000 121.616 119.800 -0.306 0.000 3.184 30 Q HA 0.376 4.716 4.340 -0.000 0.000 0.288 30 Q C -0.387 175.502 176.000 -0.185 0.000 1.412 30 Q CA 0.685 56.374 55.803 -0.190 0.000 0.991 30 Q CB -0.302 28.356 28.738 -0.133 0.000 1.688 30 Q HN 0.687 nan 8.270 nan 0.000 0.554 31 Q N -1.657 118.026 119.800 -0.196 0.000 3.289 31 Q HA 0.154 4.494 4.340 -0.000 0.000 0.158 31 Q C -1.074 174.798 176.000 -0.214 0.000 1.008 31 Q CA -0.220 55.473 55.803 -0.183 0.000 1.146 31 Q CB -1.566 27.059 28.738 -0.187 0.000 2.055 31 Q HN 0.785 nan 8.270 nan 0.000 0.581 32 N N 2.655 121.254 118.700 -0.167 0.000 2.440 32 N HA 0.509 5.249 4.740 -0.000 0.000 0.265 32 N C 0.079 175.460 175.510 -0.215 0.000 1.239 32 N CA 1.009 53.959 53.050 -0.166 0.000 0.909 32 N CB 0.632 39.049 38.487 -0.118 0.000 1.066 32 N HN 0.990 nan 8.380 nan 0.000 0.474 33 Q N 0.375 119.873 119.800 -0.503 0.000 2.978 33 Q HA 0.103 4.443 4.340 -0.000 0.000 0.207 33 Q C -1.775 173.992 176.000 -0.389 0.000 1.007 33 Q CA -0.536 55.028 55.803 -0.398 0.000 1.100 33 Q CB -0.045 28.583 28.738 -0.183 0.000 1.971 33 Q HN 0.732 nan 8.270 nan 0.000 0.536 34 Y N 0.735 121.009 120.300 -0.044 0.000 2.432 34 Y HA 0.418 4.969 4.550 0.000 0.000 0.322 34 Y C 0.759 176.670 175.900 0.019 0.000 1.246 34 Y CA -0.606 57.493 58.100 -0.001 0.000 1.268 34 Y CB 0.807 39.297 38.460 0.050 0.000 1.276 34 Y HN 0.253 nan 8.280 nan 0.000 0.499 35 K N 0.656 121.182 120.400 0.210 0.000 2.382 35 K HA 0.451 4.771 4.320 -0.000 0.000 0.275 35 K C 0.444 177.112 176.600 0.113 0.000 1.009 35 K CA -0.418 55.940 56.287 0.117 0.000 0.970 35 K CB 0.096 32.650 32.500 0.090 0.000 0.934 35 K HN 0.728 nan 8.250 nan 0.000 0.479 36 R N 1.520 122.067 120.500 0.079 0.000 2.698 36 R HA -0.006 4.333 4.340 -0.000 0.000 0.266 36 R C 0.372 176.709 176.300 0.061 0.000 1.026 36 R CA -0.069 56.073 56.100 0.070 0.000 1.102 36 R CB -0.531 29.799 30.300 0.049 0.000 0.978 36 R HN 0.892 nan 8.270 nan 0.000 0.436 37 C N 2.318 121.652 119.300 0.057 0.000 2.702 37 C HA 0.261 4.721 4.460 -0.000 0.000 0.411 37 C C 1.252 176.259 174.990 0.028 0.000 1.286 37 C CA 0.059 59.101 59.018 0.040 0.000 1.979 37 C CB -0.880 26.881 27.740 0.035 0.000 2.728 37 C HN 0.782 nan 8.230 nan 0.000 0.652 38 L N 4.712 125.947 121.223 0.020 0.000 3.036 38 L HA 0.452 4.792 4.340 -0.000 0.000 0.237 38 L C 0.674 177.550 176.870 0.010 0.000 1.319 38 L CA -0.044 54.804 54.840 0.015 0.000 1.112 38 L CB -1.699 40.368 42.059 0.013 0.000 1.480 38 L HN 0.959 nan 8.230 nan 0.000 0.506 39 K N -0.650 119.757 120.400 0.011 0.000 3.558 39 K HA 0.519 4.839 4.320 -0.000 0.000 0.437 39 K C -0.717 175.888 176.600 0.009 0.000 0.918 39 K CA -0.063 56.229 56.287 0.007 0.000 0.758 39 K CB -0.216 32.286 32.500 0.003 0.000 1.442 39 K HN 0.054 nan 8.250 nan 0.000 0.542 40 N N 0.250 118.954 118.700 0.007 0.000 2.503 40 N HA 0.479 5.218 4.740 -0.000 0.000 0.267 40 N C 0.662 176.178 175.510 0.010 0.000 1.214 40 N CA 0.628 53.683 53.050 0.008 0.000 0.959 40 N CB 0.581 39.071 38.487 0.005 0.000 1.142 40 N HN 1.584 nan 8.380 nan 0.000 0.455 41 E N -1.224 118.984 120.200 0.013 0.000 2.676 41 E HA 0.390 4.740 4.350 -0.000 0.000 0.318 41 E C 0.517 177.123 176.600 0.010 0.000 1.514 41 E CA 0.127 56.538 56.400 0.017 0.000 1.667 41 E CB -1.562 28.153 29.700 0.024 0.000 1.336 41 E HN 1.235 nan 8.360 nan 0.000 0.492 42 N N -0.173 118.530 118.700 0.004 0.000 2.604 42 N HA 0.325 5.065 4.740 -0.000 0.000 0.284 42 N C -0.241 175.265 175.510 -0.006 0.000 1.716 42 N CA -0.196 52.853 53.050 -0.001 0.000 0.859 42 N CB -0.517 37.969 38.487 -0.001 0.000 1.403 42 N HN 0.399 nan 8.380 nan 0.000 0.501 43 C N 2.547 121.841 119.300 -0.009 0.000 2.576 43 C HA 0.557 5.017 4.460 -0.000 0.000 0.401 43 C C 1.297 176.274 174.990 -0.023 0.000 1.314 43 C CA -0.592 58.416 59.018 -0.017 0.000 1.855 43 C CB -0.720 27.007 27.740 -0.022 0.000 2.537 43 C HN 0.746 nan 8.230 nan 0.000 0.578 44 S N 4.865 120.552 115.700 -0.022 0.000 2.466 44 S HA 0.261 4.731 4.470 -0.000 0.000 0.286 44 S C -0.181 174.399 174.600 -0.034 0.000 1.221 44 S CA -0.371 57.814 58.200 -0.024 0.000 1.091 44 S CB -0.139 63.049 63.200 -0.020 0.000 0.956 44 S HN 0.517 nan 8.310 nan 0.000 0.501 45 I N 4.556 125.101 120.570 -0.041 0.000 2.363 45 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 45 I C 0.179 176.267 176.117 -0.049 0.000 1.075 45 I CA -0.219 61.047 61.300 -0.058 0.000 1.333 45 I CB -0.265 37.691 38.000 -0.074 0.000 1.415 45 I HN 0.457 nan 8.210 nan 0.000 0.502 46 V N 7.009 126.895 119.914 -0.047 0.000 3.046 46 V HA 0.411 4.531 4.120 -0.000 0.000 0.316 46 V C 1.524 177.594 176.094 -0.040 0.000 1.104 46 V CA -0.874 61.404 62.300 -0.037 0.000 1.006 46 V CB 2.248 34.054 31.823 -0.028 0.000 1.058 46 V HN 0.710 nan 8.190 nan 0.000 0.440 47 R N 1.077 121.559 120.500 -0.030 0.000 2.159 47 R HA -0.223 4.117 4.340 -0.000 0.000 0.252 47 R C 1.756 178.039 176.300 -0.030 0.000 1.144 47 R CA 2.869 58.953 56.100 -0.026 0.000 0.961 47 R CB -0.299 29.991 30.300 -0.016 0.000 0.877 47 R HN 0.840 nan 8.270 nan 0.000 0.444 48 I N -1.350 119.203 120.570 -0.027 0.000 3.578 48 I HA 0.064 4.234 4.170 -0.000 0.000 0.295 48 I C 0.655 176.752 176.117 -0.033 0.000 1.280 48 I CA 0.630 61.914 61.300 -0.026 0.000 1.347 48 I CB 0.021 38.010 38.000 -0.019 0.000 1.051 48 I HN 0.120 nan 8.210 nan 0.000 0.460 49 N N 2.035 120.710 118.700 -0.042 0.000 2.240 49 N HA 0.029 4.769 4.740 -0.000 0.000 0.240 49 N C 1.320 176.787 175.510 -0.073 0.000 1.277 49 N CA -0.411 52.609 53.050 -0.049 0.000 0.873 49 N CB -0.237 38.226 38.487 -0.040 0.000 1.222 49 N HN 0.510 nan 8.380 nan 0.000 0.507 50 R N 0.162 120.609 120.500 -0.088 0.000 2.148 50 R HA 0.081 4.421 4.340 -0.000 0.000 0.227 50 R C 0.168 176.354 176.300 -0.190 0.000 1.103 50 R CA 1.255 57.272 56.100 -0.138 0.000 0.983 50 R CB -0.582 29.634 30.300 -0.140 0.000 0.874 50 R HN 0.066 nan 8.270 nan 0.000 0.451 51 N N 0.298 118.912 118.700 -0.144 0.000 2.412 51 N HA 0.001 4.741 4.740 -0.000 0.000 0.184 51 N C 1.995 177.438 175.510 -0.112 0.000 1.101 51 N CA 0.928 53.891 53.050 -0.146 0.000 0.881 51 N CB 0.103 38.538 38.487 -0.085 0.000 0.969 51 N HN 0.389 nan 8.380 nan 0.000 0.459 52 R N 0.153 120.598 120.500 -0.091 0.000 2.152 52 R HA 0.100 4.440 4.340 -0.000 0.000 0.232 52 R C 0.892 177.153 176.300 -0.065 0.000 1.117 52 R CA 1.285 57.347 56.100 -0.063 0.000 0.981 52 R CB -1.400 28.870 30.300 -0.049 0.000 0.870 52 R HN 0.345 nan 8.270 nan 0.000 0.451 53 C N 0.109 119.352 119.300 -0.095 0.000 2.660 53 C HA 0.395 4.855 4.460 -0.000 0.000 0.336 53 C C 1.144 176.054 174.990 -0.135 0.000 1.058 53 C CA -0.762 58.207 59.018 -0.082 0.000 1.368 53 C CB 0.801 28.511 27.740 -0.051 0.000 1.884 53 C HN 0.714 nan 8.230 nan 0.000 0.454 54 Q N 1.358 121.059 119.800 -0.164 0.000 2.167 54 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 54 Q C 2.018 177.921 176.000 -0.162 0.000 0.970 54 Q CA 1.457 57.072 55.803 -0.314 0.000 0.855 54 Q CB 0.203 28.582 28.738 -0.598 0.000 0.911 54 Q HN 0.886 nan 8.270 nan 0.000 0.438 55 Q N 0.226 120.035 119.800 0.015 0.000 2.016 55 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 55 Q C 2.131 178.227 176.000 0.160 0.000 0.978 55 Q CA 1.485 57.401 55.803 0.189 0.000 0.833 55 Q CB -0.066 28.770 28.738 0.163 0.000 0.895 55 Q HN 0.437 nan 8.270 nan 0.000 0.427 56 C N 0.462 119.800 119.300 0.064 0.000 2.411 56 C HA -0.108 4.352 4.460 -0.000 0.000 0.279 56 C C 2.775 177.778 174.990 0.021 0.000 1.288 56 C CA 0.872 59.910 59.018 0.034 0.000 1.764 56 C CB -1.088 26.650 27.740 -0.002 0.000 1.974 56 C HN 0.513 nan 8.230 nan 0.000 0.498 57 R N -0.332 120.155 120.500 -0.021 0.000 2.057 57 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 57 R C 2.207 178.605 176.300 0.164 0.000 1.136 57 R CA 1.543 57.587 56.100 -0.093 0.000 0.952 57 R CB -0.566 29.451 30.300 -0.471 0.000 0.848 57 R HN 0.457 nan 8.270 nan 0.000 0.430 58 F N 2.248 122.368 119.950 0.282 0.000 2.134 58 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 58 F C 2.423 178.393 175.800 0.282 0.000 1.097 58 F CA 2.394 60.704 58.000 0.516 0.000 1.264 58 F CB -0.723 38.584 39.000 0.511 0.000 1.001 58 F HN 0.034 nan 8.300 nan 0.000 0.479 59 K N 0.242 120.700 120.400 0.097 0.000 2.360 59 K HA -0.161 4.159 4.320 -0.000 0.000 0.201 59 K C 1.966 178.531 176.600 -0.058 0.000 1.046 59 K CA 1.763 58.016 56.287 -0.058 0.000 0.945 59 K CB -0.885 31.631 32.500 0.027 0.000 0.750 59 K HN 0.402 nan 8.250 nan 0.000 0.464 60 K N -0.073 120.325 120.400 -0.003 0.000 2.098 60 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 60 K C 2.118 178.705 176.600 -0.021 0.000 1.051 60 K CA 1.244 57.523 56.287 -0.014 0.000 0.957 60 K CB -0.749 31.746 32.500 -0.009 0.000 0.738 60 K HN 0.430 nan 8.250 nan 0.000 0.447 61 C N 0.842 120.164 119.300 0.036 0.000 2.413 61 C HA -0.080 4.379 4.460 -0.000 0.000 0.276 61 C C 2.484 177.414 174.990 -0.100 0.000 1.236 61 C CA 0.740 59.764 59.018 0.011 0.000 1.735 61 C CB -1.128 26.799 27.740 0.311 0.000 2.031 61 C HN 0.452 nan 8.230 nan 0.000 0.474 62 L N 0.663 121.831 121.223 -0.091 0.000 2.017 62 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 62 L C 2.837 179.653 176.870 -0.089 0.000 1.073 62 L CA 1.739 56.518 54.840 -0.101 0.000 0.745 62 L CB -0.971 40.964 42.059 -0.207 0.000 0.894 62 L HN 0.391 nan 8.230 nan 0.000 0.432 63 S N 0.285 115.935 115.700 -0.082 0.000 2.378 63 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 63 S C 1.820 176.387 174.600 -0.054 0.000 1.052 63 S CA 2.042 60.208 58.200 -0.057 0.000 1.084 63 S CB -0.391 62.782 63.200 -0.044 0.000 0.950 63 S HN 0.350 nan 8.310 nan 0.000 0.440 64 V N -1.491 118.384 119.914 -0.066 0.000 3.510 64 V HA 0.483 4.603 4.120 -0.000 0.000 0.270 64 V C 1.499 177.542 176.094 -0.086 0.000 1.201 64 V CA 0.881 63.141 62.300 -0.067 0.000 1.166 64 V CB -0.914 30.867 31.823 -0.070 0.000 0.825 64 V HN 0.822 nan 8.190 nan 0.000 0.484 65 G N -0.560 108.181 108.800 -0.099 0.000 2.184 65 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.206 65 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.206 65 G C -0.046 174.760 174.900 -0.158 0.000 0.995 65 G CA 0.003 45.043 45.100 -0.099 0.000 0.651 65 G HN 0.491 nan 8.290 nan 0.000 0.511 66 M N 1.599 121.021 119.600 -0.297 0.000 2.239 66 M HA 0.472 4.952 4.480 -0.000 0.000 0.348 66 M C 0.749 176.859 176.300 -0.317 0.000 1.239 66 M CA 1.229 56.198 55.300 -0.552 0.000 1.114 66 M CB 1.032 32.860 32.600 -1.286 0.000 1.641 66 M HN 0.909 nan 8.290 nan 0.000 0.453 67 S N 2.105 117.762 115.700 -0.072 0.000 2.614 67 S HA 0.342 4.812 4.470 -0.000 0.000 0.280 67 S C -0.076 174.690 174.600 0.278 0.000 1.111 67 S CA -1.171 57.165 58.200 0.225 0.000 0.847 67 S CB 1.207 64.497 63.200 0.150 0.000 1.079 67 S HN 0.821 nan 8.310 nan 0.000 0.452 68 R N 0.423 121.094 120.500 0.286 0.000 2.193 68 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 68 R C 0.187 176.607 176.300 0.199 0.000 1.110 68 R CA 1.405 57.687 56.100 0.304 0.000 0.988 68 R CB -0.369 30.062 30.300 0.218 0.000 0.871 68 R HN 0.626 nan 8.270 nan 0.000 0.458 69 D N -0.087 120.402 120.400 0.148 0.000 2.349 69 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 69 D C 0.885 177.243 176.300 0.096 0.000 1.029 69 D CA 0.441 54.507 54.000 0.110 0.000 0.879 69 D CB 0.627 41.478 40.800 0.086 0.000 0.906 69 D HN 0.234 nan 8.370 nan 0.000 0.528 70 A N 0.040 122.919 122.820 0.098 0.000 2.431 70 A HA 0.197 4.517 4.320 -0.000 0.000 0.239 70 A C 0.854 178.475 177.584 0.062 0.000 1.230 70 A CA -0.208 51.873 52.037 0.072 0.000 0.928 70 A CB 0.496 19.512 19.000 0.027 0.000 1.006 70 A HN -0.006 nan 8.150 nan 0.000 0.520 71 V N 1.341 121.277 119.914 0.037 0.000 2.694 71 V HA 0.041 4.161 4.120 -0.000 0.000 0.306 71 V C 0.774 176.857 176.094 -0.018 0.000 1.054 71 V CA 0.607 62.859 62.300 -0.080 0.000 1.161 71 V CB 0.388 32.116 31.823 -0.158 0.000 0.916 71 V HN 0.539 nan 8.190 nan 0.000 0.490 72 R N 4.784 125.267 120.500 -0.028 0.000 2.407 72 R HA 0.385 4.725 4.340 -0.000 0.000 0.298 72 R C -1.000 175.273 176.300 -0.044 0.000 1.166 72 R CA -0.505 55.619 56.100 0.041 0.000 1.006 72 R CB 0.528 30.890 30.300 0.104 0.000 1.145 72 R HN 0.537 nan 8.270 nan 0.000 0.538 73 F N 2.097 122.075 119.950 0.046 0.000 2.399 73 F HA 0.512 5.039 4.527 -0.000 0.000 0.313 73 F C 1.544 177.349 175.800 0.007 0.000 1.202 73 F CA 1.590 59.606 58.000 0.027 0.000 1.192 73 F CB 1.168 40.183 39.000 0.024 0.000 1.256 73 F HN 0.806 nan 8.300 nan 0.000 0.558 74 G N 1.172 110.121 108.800 0.248 0.000 2.728 74 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.294 74 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.294 74 G C -0.685 174.244 174.900 0.049 0.000 1.342 74 G CA -0.695 44.475 45.100 0.117 0.000 0.866 74 G HN 0.855 nan 8.290 nan 0.000 0.534 75 R N -0.684 119.829 120.500 0.022 0.000 2.774 75 R HA 0.400 4.740 4.340 -0.000 0.000 0.269 75 R C 0.543 176.822 176.300 -0.036 0.000 1.068 75 R CA -0.293 55.803 56.100 -0.006 0.000 1.180 75 R CB -0.001 30.295 30.300 -0.006 0.000 1.077 75 R HN 0.494 nan 8.270 nan 0.000 0.513 76 I N 4.654 125.188 120.570 -0.061 0.000 2.352 76 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 76 I C -1.134 174.935 176.117 -0.081 0.000 1.036 76 I CA -1.830 59.409 61.300 -0.103 0.000 1.336 76 I CB 0.904 38.831 38.000 -0.123 0.000 1.407 76 I HN 0.672 nan 8.210 nan 0.000 0.497 77 P HA 0.000 nan 4.420 nan 0.000 0.216 77 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 77 P CB 0.000 31.664 31.700 -0.059 0.000 0.726