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 2xux_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.582 176.600 -0.030 0.000 0.988 11 K CA 0.000 56.204 56.287 -0.138 0.000 0.838 11 K CB 0.000 32.397 32.500 -0.171 0.000 1.064 12 F N 1.977 121.927 119.950 0.001 0.000 2.727 12 F HA 0.231 4.758 4.527 -0.000 0.000 0.302 12 F C 1.789 177.595 175.800 0.010 0.000 1.097 12 F CA 0.108 58.112 58.000 0.008 0.000 1.330 12 F CB -0.226 38.782 39.000 0.013 0.000 1.084 12 F HN 0.880 nan 8.300 nan 0.000 0.578 13 R N 0.676 121.141 120.500 -0.059 0.000 2.483 13 R HA -0.423 3.917 4.340 -0.000 0.000 0.258 13 R C 1.305 177.759 176.300 0.257 0.000 0.899 13 R CA 2.751 58.852 56.100 0.002 0.000 0.200 13 R CB -2.011 28.284 30.300 -0.008 0.000 0.589 13 R HN 0.334 nan 8.270 nan 0.000 0.226 14 V N -1.366 118.678 119.914 0.217 0.000 0.441 14 V HA -0.381 3.739 4.120 -0.000 0.000 0.092 14 V C 0.718 176.883 176.094 0.118 0.000 2.557 14 V CA 2.180 64.594 62.300 0.190 0.000 3.721 14 V CB -1.208 30.764 31.823 0.247 0.000 0.992 14 V HN 0.653 nan 8.190 nan 0.000 1.042 15 R N 1.263 121.823 120.500 0.100 0.000 1.848 15 R HA -0.256 4.084 4.340 -0.000 0.000 0.201 15 R C 0.779 177.095 176.300 0.028 0.000 0.641 15 R CA 0.994 57.120 56.100 0.045 0.000 0.472 15 R CB -1.139 29.174 30.300 0.021 0.000 1.604 15 R HN 1.028 nan 8.270 nan 0.000 0.560 16 N N -0.377 118.331 118.700 0.014 0.000 2.197 16 N HA -0.043 4.697 4.740 -0.000 0.000 0.201 16 N C 1.121 176.600 175.510 -0.051 0.000 1.148 16 N CA -0.272 52.772 53.050 -0.010 0.000 0.883 16 N CB 0.246 38.731 38.487 -0.003 0.000 1.012 16 N HN 0.449 nan 8.380 nan 0.000 0.507 17 R N 0.864 121.330 120.500 -0.056 0.000 2.237 17 R HA 0.076 4.416 4.340 -0.000 0.000 0.219 17 R C 0.951 177.222 176.300 -0.049 0.000 1.080 17 R CA 1.007 57.064 56.100 -0.072 0.000 0.995 17 R CB -0.748 29.507 30.300 -0.075 0.000 0.875 17 R HN 0.344 nan 8.270 nan 0.000 0.462 18 I N 1.192 121.744 120.570 -0.031 0.000 3.444 18 I HA -0.023 4.147 4.170 -0.000 0.000 0.287 18 I C 1.758 177.862 176.117 -0.021 0.000 1.302 18 I CA 0.653 61.940 61.300 -0.023 0.000 1.368 18 I CB -0.257 37.735 38.000 -0.013 0.000 1.048 18 I HN 0.101 nan 8.210 nan 0.000 0.487 19 K N 1.961 122.344 120.400 -0.028 0.000 2.546 19 K HA 0.062 4.382 4.320 -0.000 0.000 0.198 19 K C 0.181 176.765 176.600 -0.028 0.000 1.028 19 K CA -0.164 56.109 56.287 -0.024 0.000 1.150 19 K CB 0.242 32.725 32.500 -0.027 0.000 0.876 19 K HN 0.076 nan 8.250 nan 0.000 0.508 20 R N 1.057 121.540 120.500 -0.029 0.000 2.204 20 R HA 0.173 4.513 4.340 -0.000 0.000 0.341 20 R C -0.939 175.349 176.300 -0.019 0.000 1.035 20 R CA -0.044 56.039 56.100 -0.028 0.000 0.887 20 R CB 1.261 31.540 30.300 -0.035 0.000 1.114 20 R HN -0.030 nan 8.270 nan 0.000 0.473 21 T N 0.358 114.903 114.554 -0.015 0.000 3.078 21 T HA 0.475 4.825 4.350 -0.000 0.000 0.328 21 T C 0.461 175.157 174.700 -0.007 0.000 0.987 21 T CA -0.482 61.612 62.100 -0.010 0.000 1.049 21 T CB 1.550 70.414 68.868 -0.008 0.000 1.011 21 T HN 0.695 nan 8.240 nan 0.000 0.463 22 G N 2.729 111.525 108.800 -0.006 0.000 3.698 22 G HA2 0.038 3.998 3.960 -0.000 0.000 0.222 22 G HA3 0.038 3.998 3.960 -0.000 0.000 0.222 22 G C 0.169 175.068 174.900 -0.002 0.000 0.908 22 G CA -0.644 44.455 45.100 -0.003 0.000 1.077 22 G HN 0.700 nan 8.290 nan 0.000 0.709 23 R N -1.499 118.998 120.500 -0.006 0.000 3.411 23 R HA -0.175 4.165 4.340 -0.000 0.000 0.632 23 R C 0.545 176.842 176.300 -0.004 0.000 0.241 23 R CA 0.788 56.885 56.100 -0.006 0.000 1.943 23 R CB -0.725 29.573 30.300 -0.003 0.000 0.855 23 R HN 0.892 nan 8.270 nan 0.000 0.627 24 L N 0.319 121.540 121.223 -0.003 0.000 3.709 24 L HA -0.225 4.115 4.340 -0.000 0.000 0.626 24 L C 0.965 177.832 176.870 -0.004 0.000 1.119 24 L CA 1.282 56.122 54.840 0.000 0.000 0.996 24 L CB -1.211 40.853 42.059 0.009 0.000 1.327 24 L HN 0.632 nan 8.230 nan 0.000 0.808 25 R N 1.947 122.436 120.500 -0.019 0.000 2.822 25 R HA 0.489 4.829 4.340 -0.000 0.000 0.277 25 R C 0.353 176.627 176.300 -0.043 0.000 1.102 25 R CA -0.331 55.743 56.100 -0.043 0.000 1.207 25 R CB 0.571 30.838 30.300 -0.055 0.000 1.139 25 R HN 0.488 nan 8.270 nan 0.000 0.557 26 L N 2.155 123.319 121.223 -0.098 0.000 2.440 26 L HA 0.256 4.596 4.340 -0.000 0.000 0.261 26 L C -1.191 175.530 176.870 -0.249 0.000 1.382 26 L CA -0.250 54.529 54.840 -0.102 0.000 0.871 26 L CB 1.249 43.293 42.059 -0.024 0.000 1.052 26 L HN 0.691 nan 8.230 nan 0.000 0.509 27 S N 0.345 115.951 115.700 -0.156 0.000 2.608 27 S HA 0.679 5.149 4.470 -0.000 0.000 0.261 27 S C -0.021 174.536 174.600 -0.071 0.000 1.314 27 S CA -0.337 57.772 58.200 -0.151 0.000 0.992 27 S CB 1.897 65.056 63.200 -0.067 0.000 0.935 27 S HN 0.377 nan 8.310 nan 0.000 0.564 28 V N 0.502 120.411 119.914 -0.008 0.000 3.130 28 V HA 0.693 4.813 4.120 -0.000 0.000 0.308 28 V C -1.755 174.497 176.094 0.264 0.000 1.413 28 V CA -0.737 61.647 62.300 0.140 0.000 1.053 28 V CB 2.051 33.970 31.823 0.160 0.000 1.075 28 V HN 0.749 nan 8.190 nan 0.000 0.465 29 F N 2.247 122.271 119.950 0.122 0.000 3.102 29 F HA 0.528 5.055 4.527 0.000 0.000 0.359 29 F C -0.776 175.115 175.800 0.151 0.000 1.243 29 F CA -1.139 56.920 58.000 0.099 0.000 1.215 29 F CB 1.108 40.123 39.000 0.025 0.000 1.549 29 F HN 0.483 nan 8.300 nan 0.000 0.657 30 R N 3.979 124.755 120.500 0.460 0.000 3.266 30 R HA 0.362 4.702 4.340 -0.000 0.000 0.224 30 R C -0.116 176.199 176.300 0.025 0.000 1.525 30 R CA 0.191 56.394 56.100 0.172 0.000 1.364 30 R CB -0.124 30.265 30.300 0.149 0.000 1.276 30 R HN 0.526 nan 8.270 nan 0.000 0.660 31 S N 2.191 117.704 115.700 -0.312 0.000 2.563 31 S HA 0.011 4.481 4.470 -0.000 0.000 0.284 31 S C 1.417 175.953 174.600 -0.105 0.000 1.331 31 S CA -0.412 57.544 58.200 -0.406 0.000 1.047 31 S CB 0.436 63.354 63.200 -0.470 0.000 0.859 31 S HN 0.668 nan 8.310 nan 0.000 0.514 32 L N 3.534 124.726 121.223 -0.052 0.000 2.046 32 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 32 L C 2.633 179.482 176.870 -0.034 0.000 1.077 32 L CA 1.605 56.435 54.840 -0.017 0.000 0.747 32 L CB -0.414 41.642 42.059 -0.006 0.000 0.896 32 L HN 0.727 nan 8.230 nan 0.000 0.432 33 K N -1.456 118.892 120.400 -0.086 0.000 2.078 33 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 33 K C 0.771 177.386 176.600 0.025 0.000 1.043 33 K CA 0.537 56.771 56.287 -0.088 0.000 0.960 33 K CB 0.198 32.552 32.500 -0.242 0.000 0.761 33 K HN 0.359 nan 8.250 nan 0.000 0.448 34 H N -1.475 117.562 119.070 -0.056 0.000 3.424 34 H HA 0.498 5.054 4.556 -0.000 0.000 0.249 34 H C -0.827 174.444 175.328 -0.096 0.000 1.664 34 H CA -1.126 54.865 56.048 -0.096 0.000 1.629 34 H CB 1.781 31.443 29.762 -0.167 0.000 1.444 34 H HN 0.015 nan 8.280 nan 0.000 0.927 35 I N 0.442 121.025 120.570 0.022 0.000 2.680 35 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 35 I C -1.796 174.318 176.117 -0.006 0.000 1.244 35 I CA -0.526 60.800 61.300 0.044 0.000 1.042 35 I CB 1.264 39.283 38.000 0.032 0.000 1.277 35 I HN 0.439 nan 8.210 nan 0.000 0.423 36 Y N 5.465 125.755 120.300 -0.016 0.000 2.675 36 Y HA 0.955 5.505 4.550 0.000 0.000 0.328 36 Y C 0.154 176.128 175.900 0.123 0.000 1.092 36 Y CA -1.001 57.145 58.100 0.077 0.000 1.190 36 Y CB 1.658 40.208 38.460 0.150 0.000 1.350 36 Y HN 0.727 nan 8.280 nan 0.000 0.525 37 A N 0.632 123.626 122.820 0.289 0.000 2.436 37 A HA 0.519 4.839 4.320 -0.000 0.000 0.295 37 A C -1.448 176.211 177.584 0.126 0.000 0.971 37 A CA -0.922 51.224 52.037 0.182 0.000 0.803 37 A CB 0.256 19.353 19.000 0.162 0.000 1.045 37 A HN 0.697 nan 8.150 nan 0.000 0.363 38 Q N 0.175 120.027 119.800 0.088 0.000 3.274 38 Q HA 0.847 5.187 4.340 -0.000 0.000 0.303 38 Q C -0.980 175.044 176.000 0.040 0.000 1.005 38 Q CA -0.939 54.903 55.803 0.064 0.000 0.831 38 Q CB 1.983 30.758 28.738 0.062 0.000 1.538 38 Q HN 0.710 nan 8.270 nan 0.000 0.481 39 I N 1.385 121.973 120.570 0.030 0.000 2.560 39 I HA 0.374 4.544 4.170 -0.000 0.000 0.283 39 I C -1.278 174.846 176.117 0.011 0.000 1.115 39 I CA -0.084 61.228 61.300 0.019 0.000 1.066 39 I CB 1.302 39.318 38.000 0.027 0.000 1.221 39 I HN 0.390 nan 8.210 nan 0.000 0.450 40 I N 4.060 124.629 120.570 -0.001 0.000 3.023 40 I HA 0.536 4.706 4.170 -0.000 0.000 0.312 40 I C -0.990 175.123 176.117 -0.006 0.000 1.056 40 I CA -0.653 60.645 61.300 -0.003 0.000 1.033 40 I CB 2.291 40.285 38.000 -0.009 0.000 1.233 40 I HN 0.429 nan 8.210 nan 0.000 0.462 41 D N 1.280 121.677 120.400 -0.006 0.000 2.890 41 D HA 0.316 4.956 4.640 -0.000 0.000 0.233 41 D C -1.318 174.977 176.300 -0.008 0.000 1.306 41 D CA -0.375 53.621 54.000 -0.006 0.000 0.929 41 D CB 1.551 42.350 40.800 -0.002 0.000 1.512 41 D HN 0.341 nan 8.370 nan 0.000 0.568 42 D N 1.742 122.136 120.400 -0.011 0.000 2.398 42 D HA 0.338 4.978 4.640 -0.000 0.000 0.247 42 D C 0.507 176.802 176.300 -0.008 0.000 1.227 42 D CA 0.259 54.252 54.000 -0.011 0.000 0.980 42 D CB 0.628 41.419 40.800 -0.014 0.000 1.106 42 D HN 0.576 nan 8.370 nan 0.000 0.493 43 E N -1.522 118.673 120.200 -0.009 0.000 4.289 43 E HA -0.235 4.115 4.350 -0.000 0.000 0.351 43 E C 0.743 177.340 176.600 -0.005 0.000 0.606 43 E CA 0.872 57.268 56.400 -0.007 0.000 1.464 43 E CB -0.630 29.067 29.700 -0.006 0.000 1.831 43 E HN 0.227 nan 8.360 nan 0.000 0.400 44 K N -0.584 119.813 120.400 -0.005 0.000 2.504 44 K HA 0.184 4.504 4.320 -0.000 0.000 0.203 44 K C 0.953 177.551 176.600 -0.003 0.000 1.350 44 K CA 0.842 57.127 56.287 -0.003 0.000 0.953 44 K CB 0.564 33.063 32.500 -0.002 0.000 1.243 44 K HN 0.241 nan 8.250 nan 0.000 0.534 45 G N 3.060 111.857 108.800 -0.005 0.000 2.306 45 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.274 45 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.274 45 G C -0.040 174.859 174.900 -0.002 0.000 0.890 45 G CA 0.591 45.687 45.100 -0.006 0.000 1.298 45 G HN 0.037 nan 8.290 nan 0.000 0.445 46 V N 0.278 120.192 119.914 0.000 0.000 2.769 46 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 46 V C 0.570 176.668 176.094 0.007 0.000 1.061 46 V CA -0.851 61.451 62.300 0.004 0.000 0.931 46 V CB 2.203 34.029 31.823 0.005 0.000 1.010 46 V HN 0.370 nan 8.190 nan 0.000 0.433 47 T N 4.336 118.898 114.554 0.012 0.000 2.723 47 T HA 0.343 4.693 4.350 -0.000 0.000 0.297 47 T C 0.739 175.450 174.700 0.018 0.000 0.925 47 T CA -0.073 62.038 62.100 0.018 0.000 1.030 47 T CB 0.741 69.624 68.868 0.025 0.000 0.905 47 T HN 0.415 nan 8.240 nan 0.000 0.502 48 L N 4.534 125.767 121.223 0.017 0.000 2.446 48 L HA 0.306 4.646 4.340 -0.000 0.000 0.219 48 L C 0.531 177.413 176.870 0.019 0.000 1.116 48 L CA 0.669 55.519 54.840 0.016 0.000 0.844 48 L CB -0.012 42.056 42.059 0.014 0.000 0.970 48 L HN 0.434 nan 8.230 nan 0.000 0.457 49 V N -2.813 117.116 119.914 0.024 0.000 3.156 49 V HA 0.757 4.877 4.120 -0.000 0.000 0.306 49 V C -1.246 174.869 176.094 0.035 0.000 1.468 49 V CA -0.518 61.798 62.300 0.027 0.000 1.047 49 V CB 2.232 34.072 31.823 0.028 0.000 1.078 49 V HN 0.089 nan 8.190 nan 0.000 0.468 50 S N -0.564 115.158 115.700 0.036 0.000 2.586 50 S HA 0.914 5.384 4.470 -0.000 0.000 0.277 50 S C -1.034 173.587 174.600 0.035 0.000 1.131 50 S CA -0.190 58.038 58.200 0.048 0.000 0.848 50 S CB 1.663 64.895 63.200 0.053 0.000 1.091 50 S HN 2.405 nan 8.310 nan 0.000 0.453 51 A N 1.161 124.003 122.820 0.038 0.000 2.521 51 A HA 0.752 5.072 4.320 -0.000 0.000 0.298 51 A C -0.371 177.199 177.584 -0.024 0.000 1.044 51 A CA -0.547 51.492 52.037 0.004 0.000 0.911 51 A CB 0.755 19.758 19.000 0.006 0.000 1.376 51 A HN 0.938 nan 8.150 nan 0.000 0.392 52 S N 0.261 115.902 115.700 -0.097 0.000 2.618 52 S HA 0.797 5.267 4.470 -0.000 0.000 0.284 52 S C 1.129 175.582 174.600 -0.245 0.000 1.102 52 S CA 0.179 58.236 58.200 -0.238 0.000 0.984 52 S CB 1.313 64.250 63.200 -0.439 0.000 1.280 52 S HN 1.031 nan 8.310 nan 0.000 0.525 53 S N -0.413 115.061 115.700 -0.377 0.000 3.976 53 S HA 0.322 4.792 4.470 -0.000 0.000 0.189 53 S C 1.364 175.710 174.600 -0.424 0.000 0.917 53 S CA -0.440 57.555 58.200 -0.343 0.000 1.552 53 S CB -0.720 62.276 63.200 -0.341 0.000 0.676 53 S HN 0.503 nan 8.310 nan 0.000 0.738 54 L N 1.851 122.627 121.223 -0.745 0.000 2.191 54 L HA 0.017 4.357 4.340 -0.000 0.000 0.212 54 L C 2.391 179.025 176.870 -0.394 0.000 1.103 54 L CA 2.179 56.602 54.840 -0.694 0.000 0.769 54 L CB -1.772 39.588 42.059 -1.164 0.000 0.908 54 L HN 0.653 nan 8.230 nan 0.000 0.438 55 A N 0.031 122.635 122.820 -0.361 0.000 1.917 55 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 55 A C 2.024 179.522 177.584 -0.143 0.000 1.182 55 A CA 1.699 53.636 52.037 -0.167 0.000 0.633 55 A CB -0.614 18.260 19.000 -0.211 0.000 0.819 55 A HN 0.462 nan 8.150 nan 0.000 0.448 56 L N -1.195 119.916 121.223 -0.187 0.000 2.851 56 L HA 0.189 4.529 4.340 -0.000 0.000 0.237 56 L C 0.317 177.117 176.870 -0.117 0.000 1.257 56 L CA 0.048 54.811 54.840 -0.127 0.000 1.061 56 L CB -0.055 41.931 42.059 -0.122 0.000 1.372 56 L HN 0.207 nan 8.230 nan 0.000 0.493 57 K N -1.044 119.282 120.400 -0.124 0.000 3.281 57 K HA -0.246 4.074 4.320 -0.000 0.000 0.308 57 K C 0.414 176.951 176.600 -0.106 0.000 1.218 57 K CA 0.973 57.199 56.287 -0.101 0.000 0.923 57 K CB -1.976 30.485 32.500 -0.065 0.000 1.222 57 K HN 0.390 nan 8.250 nan 0.000 0.440 58 L N 1.549 122.692 121.223 -0.134 0.000 2.476 58 L HA 0.114 4.454 4.340 -0.000 0.000 0.264 58 L C 1.025 177.820 176.870 -0.125 0.000 1.224 58 L CA 0.382 55.150 54.840 -0.121 0.000 0.821 58 L CB 0.363 42.342 42.059 -0.134 0.000 1.101 58 L HN 0.126 nan 8.230 nan 0.000 0.488 59 K N 1.300 121.645 120.400 -0.093 0.000 2.508 59 K HA 0.023 4.343 4.320 -0.000 0.000 0.273 59 K C 0.346 176.893 176.600 -0.088 0.000 0.964 59 K CA 0.738 56.979 56.287 -0.077 0.000 0.948 59 K CB 0.190 32.656 32.500 -0.056 0.000 0.917 59 K HN 0.902 nan 8.250 nan 0.000 0.512 60 G N 3.370 112.133 108.800 -0.062 0.000 4.178 60 G HA2 0.041 4.001 3.960 -0.000 0.000 0.287 60 G HA3 0.041 4.001 3.960 -0.000 0.000 0.287 60 G C -0.377 174.508 174.900 -0.026 0.000 1.293 60 G CA -0.271 44.803 45.100 -0.043 0.000 1.393 60 G HN 0.536 nan 8.290 nan 0.000 0.623 61 N N -0.131 118.549 118.700 -0.033 0.000 2.381 61 N HA 0.399 5.139 4.740 -0.000 0.000 0.294 61 N C 0.401 175.896 175.510 -0.025 0.000 1.216 61 N CA -0.674 52.361 53.050 -0.026 0.000 0.803 61 N CB 2.138 40.606 38.487 -0.031 0.000 1.372 61 N HN -0.162 nan 8.380 nan 0.000 0.500 62 K N 0.315 120.701 120.400 -0.022 0.000 2.311 62 K HA 0.078 4.398 4.320 -0.000 0.000 0.206 62 K C 1.879 178.458 176.600 -0.035 0.000 1.056 62 K CA 1.441 57.714 56.287 -0.023 0.000 1.051 62 K CB -1.204 31.284 32.500 -0.019 0.000 1.299 62 K HN 0.784 nan 8.250 nan 0.000 0.461 63 T N 1.145 115.672 114.554 -0.045 0.000 2.580 63 T HA -0.193 4.157 4.350 -0.000 0.000 0.265 63 T C 1.750 176.415 174.700 -0.059 0.000 1.063 63 T CA 1.869 63.931 62.100 -0.063 0.000 1.170 63 T CB -0.713 68.110 68.868 -0.076 0.000 0.863 63 T HN 0.220 nan 8.240 nan 0.000 0.418 64 E N 1.412 121.582 120.200 -0.050 0.000 2.108 64 E HA -0.135 4.215 4.350 -0.000 0.000 0.203 64 E C 2.261 178.834 176.600 -0.044 0.000 1.022 64 E CA 1.161 57.534 56.400 -0.045 0.000 0.823 64 E CB -1.411 28.267 29.700 -0.038 0.000 0.744 64 E HN 0.360 nan 8.360 nan 0.000 0.456 65 V N 1.070 120.958 119.914 -0.044 0.000 2.317 65 V HA -0.351 3.769 4.120 -0.000 0.000 0.251 65 V C 2.162 178.232 176.094 -0.041 0.000 1.065 65 V CA 2.046 64.318 62.300 -0.047 0.000 1.049 65 V CB -0.875 30.917 31.823 -0.051 0.000 0.651 65 V HN 0.481 nan 8.190 nan 0.000 0.450 66 A N -1.183 121.614 122.820 -0.039 0.000 2.225 66 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 66 A C 2.263 179.828 177.584 -0.032 0.000 1.164 66 A CA 1.351 53.370 52.037 -0.031 0.000 0.710 66 A CB -0.335 18.636 19.000 -0.048 0.000 0.780 66 A HN 0.567 nan 8.150 nan 0.000 0.473 67 R N -1.365 119.113 120.500 -0.036 0.000 2.076 67 R HA 0.057 4.397 4.340 -0.000 0.000 0.203 67 R C 2.199 178.485 176.300 -0.023 0.000 1.229 67 R CA 0.743 56.824 56.100 -0.032 0.000 1.094 67 R CB -0.657 29.621 30.300 -0.037 0.000 0.991 67 R HN 0.626 nan 8.270 nan 0.000 0.471 68 Q N 0.984 120.768 119.800 -0.028 0.000 1.998 68 Q HA -0.188 4.152 4.340 -0.000 0.000 0.209 68 Q C 2.124 178.110 176.000 -0.023 0.000 1.002 68 Q CA 2.154 57.941 55.803 -0.027 0.000 0.858 68 Q CB -0.663 28.053 28.738 -0.036 0.000 0.932 68 Q HN 0.115 nan 8.270 nan 0.000 0.416 69 V N 0.913 120.809 119.914 -0.030 0.000 2.636 69 V HA -0.244 3.876 4.120 -0.000 0.000 0.258 69 V C 1.678 177.771 176.094 -0.002 0.000 1.092 69 V CA 2.236 64.520 62.300 -0.027 0.000 1.110 69 V CB -0.899 30.903 31.823 -0.035 0.000 0.685 69 V HN 0.533 nan 8.190 nan 0.000 0.481 70 G N 0.101 108.903 108.800 0.003 0.000 2.662 70 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 70 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 70 G C 1.387 176.296 174.900 0.016 0.000 1.310 70 G CA 0.512 45.623 45.100 0.019 0.000 0.849 70 G HN 0.492 nan 8.290 nan 0.000 0.568 71 R N 0.970 121.474 120.500 0.006 0.000 2.350 71 R HA -0.085 4.255 4.340 -0.000 0.000 0.246 71 R C 2.474 178.776 176.300 0.004 0.000 1.182 71 R CA 0.883 56.986 56.100 0.005 0.000 1.030 71 R CB -0.341 29.958 30.300 -0.002 0.000 0.861 71 R HN 0.351 nan 8.270 nan 0.000 0.483 72 A N 1.131 123.953 122.820 0.002 0.000 1.871 72 A HA 0.020 4.340 4.320 -0.000 0.000 0.211 72 A C 2.058 179.647 177.584 0.008 0.000 1.207 72 A CA 0.205 52.241 52.037 -0.001 0.000 0.620 72 A CB -0.329 18.664 19.000 -0.011 0.000 0.860 72 A HN 0.278 nan 8.150 nan 0.000 0.450 73 L N -0.446 120.787 121.223 0.016 0.000 2.131 73 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 73 L C 2.697 179.586 176.870 0.031 0.000 1.092 73 L CA 1.384 56.240 54.840 0.026 0.000 0.759 73 L CB -0.320 41.764 42.059 0.041 0.000 0.903 73 L HN 0.411 nan 8.230 nan 0.000 0.435 74 A N 0.008 122.847 122.820 0.032 0.000 1.835 74 A HA -0.308 4.012 4.320 -0.000 0.000 0.215 74 A C 2.173 179.770 177.584 0.023 0.000 1.199 74 A CA 1.838 53.895 52.037 0.032 0.000 0.615 74 A CB -0.889 18.129 19.000 0.031 0.000 0.838 74 A HN 0.599 nan 8.150 nan 0.000 0.444 75 E N 0.147 120.356 120.200 0.016 0.000 2.065 75 E HA -0.317 4.033 4.350 -0.000 0.000 0.201 75 E C 1.944 178.551 176.600 0.011 0.000 1.016 75 E CA 1.982 58.388 56.400 0.011 0.000 0.818 75 E CB -0.216 29.488 29.700 0.006 0.000 0.749 75 E HN 0.630 nan 8.360 nan 0.000 0.453 76 K N 0.187 120.594 120.400 0.011 0.000 2.000 76 K HA -0.210 4.110 4.320 -0.000 0.000 0.218 76 K C 2.278 178.886 176.600 0.014 0.000 1.053 76 K CA 1.730 58.024 56.287 0.011 0.000 0.946 76 K CB -0.416 32.091 32.500 0.012 0.000 0.723 76 K HN 0.246 nan 8.250 nan 0.000 0.446 77 A N 1.161 123.992 122.820 0.018 0.000 2.019 77 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 77 A C 2.041 179.636 177.584 0.017 0.000 1.164 77 A CA 1.167 53.216 52.037 0.019 0.000 0.644 77 A CB -0.608 18.407 19.000 0.025 0.000 0.805 77 A HN 0.232 nan 8.150 nan 0.000 0.449 78 L N -1.299 119.934 121.223 0.017 0.000 2.456 78 L HA -0.133 4.207 4.340 -0.000 0.000 0.224 78 L C 2.691 179.568 176.870 0.011 0.000 1.148 78 L CA 0.634 55.482 54.840 0.015 0.000 0.825 78 L CB -0.232 41.835 42.059 0.014 0.000 0.937 78 L HN 0.495 nan 8.230 nan 0.000 0.450 79 A N -0.647 122.179 122.820 0.011 0.000 1.942 79 A HA 0.062 4.382 4.320 -0.000 0.000 0.209 79 A C 1.948 179.538 177.584 0.009 0.000 1.214 79 A CA 0.154 52.196 52.037 0.009 0.000 0.686 79 A CB -0.275 18.729 19.000 0.007 0.000 0.871 79 A HN 0.269 nan 8.150 nan 0.000 0.460 80 L N -0.541 120.688 121.223 0.010 0.000 2.642 80 L HA 0.005 4.345 4.340 -0.000 0.000 0.236 80 L C 1.735 178.611 176.870 0.010 0.000 1.169 80 L CA 0.849 55.695 54.840 0.010 0.000 0.851 80 L CB -0.175 41.891 42.059 0.012 0.000 0.968 80 L HN 0.676 nan 8.230 nan 0.000 0.453 81 G N -0.794 108.012 108.800 0.010 0.000 2.218 81 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 81 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 81 G C 0.343 175.250 174.900 0.012 0.000 0.994 81 G CA -0.424 44.682 45.100 0.010 0.000 0.637 81 G HN 0.085 nan 8.290 nan 0.000 0.505 82 I N 1.059 121.638 120.570 0.014 0.000 2.696 82 I HA 0.347 4.516 4.170 -0.000 0.000 0.284 82 I C 1.062 177.190 176.117 0.018 0.000 1.129 82 I CA 0.810 62.120 61.300 0.016 0.000 1.410 82 I CB 1.351 39.363 38.000 0.019 0.000 1.399 82 I HN 0.368 nan 8.210 nan 0.000 0.579 83 K N 3.892 124.303 120.400 0.019 0.000 2.678 83 K HA 0.137 4.457 4.320 -0.000 0.000 0.240 83 K C -0.130 176.485 176.600 0.024 0.000 1.508 83 K CA -0.216 56.083 56.287 0.020 0.000 0.824 83 K CB 0.495 33.004 32.500 0.016 0.000 1.893 83 K HN 0.688 nan 8.250 nan 0.000 0.366 84 Q N 1.777 121.591 119.800 0.023 0.000 2.235 84 Q HA 0.470 4.810 4.340 -0.000 0.000 0.250 84 Q C -0.097 175.920 176.000 0.029 0.000 0.909 84 Q CA -0.736 55.082 55.803 0.026 0.000 0.910 84 Q CB 2.011 30.762 28.738 0.021 0.000 1.223 84 Q HN 0.220 nan 8.270 nan 0.000 0.432 85 V N -2.115 117.822 119.914 0.038 0.000 4.247 85 V HA 0.979 5.099 4.120 -0.000 0.000 0.311 85 V C -1.108 175.015 176.094 0.049 0.000 1.570 85 V CA -0.722 61.601 62.300 0.039 0.000 0.886 85 V CB 0.811 32.661 31.823 0.046 0.000 1.146 85 V HN 1.060 nan 8.190 nan 0.000 0.470 86 A N -0.558 122.296 122.820 0.058 0.000 2.549 86 A HA 0.853 5.173 4.320 -0.000 0.000 0.297 86 A C -1.508 176.141 177.584 0.107 0.000 1.061 86 A CA -0.379 51.699 52.037 0.069 0.000 0.690 86 A CB 1.620 20.632 19.000 0.021 0.000 1.287 86 A HN 1.135 nan 8.150 nan 0.000 0.402 87 F N 0.974 120.920 119.950 -0.007 0.000 2.368 87 F HA 0.610 5.137 4.527 -0.000 0.000 0.315 87 F C 0.594 176.369 175.800 -0.041 0.000 1.145 87 F CA 0.601 58.604 58.000 0.004 0.000 1.095 87 F CB 1.369 40.394 39.000 0.042 0.000 1.286 87 F HN 0.818 nan 8.300 nan 0.000 0.530 88 D N 0.561 120.072 120.400 -1.481 0.000 4.269 88 D HA 0.248 4.888 4.640 -0.000 0.000 0.211 88 D C -1.175 174.676 176.300 -0.748 0.000 1.635 88 D CA 0.123 53.591 54.000 -0.886 0.000 1.197 88 D CB 0.510 40.970 40.800 -0.567 0.000 1.592 88 D HN 0.447 nan 8.370 nan 0.000 0.558 89 R N -0.478 119.760 120.500 -0.436 0.000 1.282 89 R HA 0.002 4.342 4.340 -0.000 0.000 0.415 89 R C 0.498 176.812 176.300 0.024 0.000 1.333 89 R CA 1.191 57.265 56.100 -0.042 0.000 1.160 89 R CB -1.476 28.985 30.300 0.269 0.000 3.395 89 R HN 0.500 nan 8.270 nan 0.000 0.494 90 G N 4.913 113.746 108.800 0.056 0.000 2.733 90 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.213 90 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.213 90 G C -1.221 173.793 174.900 0.190 0.000 1.351 90 G CA 0.536 45.688 45.100 0.088 0.000 0.853 90 G HN 0.692 nan 8.290 nan 0.000 0.590 91 P HA -0.027 nan 4.420 nan 0.000 0.269 91 P C 0.961 178.354 177.300 0.155 0.000 1.376 91 P CA 0.373 63.484 63.100 0.018 0.000 0.775 91 P CB -0.573 30.965 31.700 -0.269 0.000 1.345 92 Y N 0.813 121.152 120.300 0.066 0.000 1.949 92 Y HA -0.324 4.226 4.550 -0.000 0.000 0.232 92 Y C 1.220 177.208 175.900 0.146 0.000 1.205 92 Y CA 1.592 59.785 58.100 0.155 0.000 1.037 92 Y CB -2.056 36.569 38.460 0.276 0.000 0.849 92 Y HN 0.004 nan 8.280 nan 0.000 0.517 93 K N -0.830 119.096 120.400 -0.789 0.000 3.239 93 K HA -0.280 4.040 4.320 -0.000 0.000 0.270 93 K C -0.713 175.760 176.600 -0.211 0.000 1.049 93 K CA 0.947 56.924 56.287 -0.516 0.000 0.769 93 K CB -2.427 29.958 32.500 -0.191 0.000 1.305 93 K HN 0.656 nan 8.250 nan 0.000 0.469 94 Y N 1.219 121.323 120.300 -0.326 0.000 2.384 94 Y HA -0.197 4.353 4.550 0.000 0.000 0.435 94 Y C 0.464 176.387 175.900 0.038 0.000 1.313 94 Y CA 2.076 60.172 58.100 -0.007 0.000 1.842 94 Y CB -0.344 38.169 38.460 0.087 0.000 1.283 94 Y HN 0.521 nan 8.280 nan 0.000 0.397 95 H N 1.858 120.736 119.070 -0.320 0.000 2.883 95 H HA 0.516 5.072 4.556 0.000 0.000 0.277 95 H C 0.914 176.106 175.328 -0.226 0.000 1.451 95 H CA -0.309 55.599 56.048 -0.233 0.000 1.157 95 H CB 0.532 30.220 29.762 -0.122 0.000 1.851 95 H HN 0.533 nan 8.280 nan 0.000 0.566 96 G N 1.245 109.223 108.800 -1.370 0.000 2.685 96 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.357 96 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.357 96 G C 0.110 174.761 174.900 -0.416 0.000 1.272 96 G CA 1.602 46.202 45.100 -0.833 0.000 0.972 96 G HN 1.094 nan 8.290 nan 0.000 0.550 97 R N 0.050 120.388 120.500 -0.271 0.000 3.927 97 R HA 0.180 4.520 4.340 -0.000 0.000 0.187 97 R C 0.257 176.456 176.300 -0.169 0.000 2.122 97 R CA 0.597 56.600 56.100 -0.162 0.000 1.718 97 R CB -1.700 28.548 30.300 -0.086 0.000 1.177 97 R HN 0.432 nan 8.270 nan 0.000 0.627 98 V N 1.936 121.699 119.914 -0.252 0.000 2.446 98 V HA -0.004 4.116 4.120 -0.000 0.000 0.276 98 V C 1.087 177.073 176.094 -0.178 0.000 1.030 98 V CA -0.068 62.047 62.300 -0.308 0.000 1.033 98 V CB 0.778 32.368 31.823 -0.390 0.000 0.993 98 V HN 0.433 nan 8.190 nan 0.000 0.477 99 K N 3.721 124.039 120.400 -0.137 0.000 2.699 99 K HA 0.091 4.411 4.320 -0.000 0.000 0.205 99 K C 1.094 177.660 176.600 -0.057 0.000 1.008 99 K CA 0.231 56.490 56.287 -0.048 0.000 1.100 99 K CB -0.446 32.082 32.500 0.046 0.000 0.878 99 K HN 0.785 nan 8.250 nan 0.000 0.496 100 A N 2.041 124.808 122.820 -0.089 0.000 2.701 100 A HA 0.055 4.375 4.320 -0.000 0.000 0.290 100 A C 0.223 177.792 177.584 -0.024 0.000 1.534 100 A CA 0.024 52.033 52.037 -0.047 0.000 1.137 100 A CB -1.133 17.838 19.000 -0.048 0.000 1.032 100 A HN 0.286 nan 8.150 nan 0.000 0.580 101 L N -0.897 120.322 121.223 -0.007 0.000 2.319 101 L HA 0.923 5.263 4.340 -0.000 0.000 0.267 101 L C 0.811 177.687 176.870 0.010 0.000 1.011 101 L CA -0.418 54.423 54.840 0.002 0.000 0.818 101 L CB 0.298 42.364 42.059 0.011 0.000 1.316 101 L HN 0.363 nan 8.230 nan 0.000 0.432 102 A N -0.059 122.766 122.820 0.008 0.000 2.010 102 A HA 0.128 4.448 4.320 -0.000 0.000 0.204 102 A C 1.009 178.602 177.584 0.017 0.000 1.364 102 A CA 1.111 53.154 52.037 0.010 0.000 0.622 102 A CB -0.801 18.203 19.000 0.008 0.000 0.983 102 A HN 0.940 nan 8.150 nan 0.000 0.491 103 E N -1.167 119.043 120.200 0.015 0.000 3.621 103 E HA -0.277 4.073 4.350 -0.000 0.000 0.387 103 E C 1.012 177.625 176.600 0.023 0.000 1.599 103 E CA 1.495 57.906 56.400 0.018 0.000 1.861 103 E CB -2.040 27.672 29.700 0.021 0.000 1.692 103 E HN 1.495 nan 8.360 nan 0.000 0.421 104 G N 0.648 109.465 108.800 0.029 0.000 2.889 104 G HA2 0.034 3.994 3.960 -0.000 0.000 0.299 104 G HA3 0.034 3.994 3.960 -0.000 0.000 0.299 104 G C 0.751 175.669 174.900 0.031 0.000 0.318 104 G CA 0.944 46.064 45.100 0.033 0.000 1.186 104 G HN 0.831 nan 8.290 nan 0.000 0.189 105 A N 3.890 126.726 122.820 0.026 0.000 2.176 105 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 105 A C 2.268 179.867 177.584 0.025 0.000 1.327 105 A CA 0.913 52.964 52.037 0.022 0.000 1.015 105 A CB -0.281 18.729 19.000 0.017 0.000 0.818 105 A HN 0.716 nan 8.150 nan 0.000 0.500 106 R N 0.218 120.739 120.500 0.035 0.000 2.070 106 R HA -0.076 4.264 4.340 -0.000 0.000 0.233 106 R C 0.137 176.458 176.300 0.035 0.000 1.137 106 R CA 1.844 57.970 56.100 0.043 0.000 0.945 106 R CB -0.285 30.056 30.300 0.067 0.000 0.845 106 R HN 0.618 nan 8.270 nan 0.000 0.430 107 E N -4.275 115.943 120.200 0.031 0.000 6.619 107 E HA 0.041 4.391 4.350 -0.000 0.000 0.550 107 E C -0.530 176.078 176.600 0.014 0.000 1.313 107 E CA 1.062 57.473 56.400 0.019 0.000 2.938 107 E CB -1.287 28.420 29.700 0.012 0.000 0.824 107 E HN 0.669 nan 8.360 nan 0.000 0.262 108 G N 0.000 108.801 108.800 0.002 0.000 5.446 108 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 108 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925