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 3pyt_1_W DATA FIRST_RESID 10 DATA SEQUENCE TKNGRDSQAK RLGVKRYEGQ VVRAGNILVR QRGTRFKPGK NVGMGRDFTL DATA SEQUENCE FALVDGVVEF QDRGRLGRYV HVRPLA 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 10 T HA 0.000 nan 4.350 nan 0.000 0.000 10 T C 0.000 174.700 174.700 0.001 0.000 0.000 10 T CA 0.000 62.100 62.100 0.001 0.000 0.000 10 T CB 0.000 68.868 68.868 0.001 0.000 0.000 11 K N 0.436 120.836 120.400 0.001 0.000 2.860 11 K HA 0.451 4.771 4.320 0.000 0.000 0.204 11 K C -0.197 176.404 176.600 0.001 0.000 1.127 11 K CA -0.822 55.465 56.287 0.001 0.000 1.050 11 K CB 0.207 32.708 32.500 0.001 0.000 0.745 11 K HN 0.305 nan 8.250 nan 0.000 0.459 12 N N 1.167 119.867 118.700 0.001 0.000 2.677 12 N HA 0.194 4.934 4.740 0.000 0.000 0.256 12 N C 0.327 175.838 175.510 0.001 0.000 1.441 12 N CA 0.471 53.521 53.050 0.001 0.000 0.902 12 N CB -0.464 38.024 38.487 0.001 0.000 1.540 12 N HN 0.234 nan 8.380 nan 0.000 0.382 13 G N 1.387 110.188 108.800 0.001 0.000 2.412 13 G HA2 -0.281 3.679 3.960 0.000 0.000 0.297 13 G HA3 -0.281 3.679 3.960 0.000 0.000 0.297 13 G C 0.074 174.975 174.900 0.001 0.000 0.965 13 G CA 1.018 46.118 45.100 0.001 0.000 1.134 13 G HN 0.555 nan 8.290 nan 0.000 0.511 14 R N -0.333 120.168 120.500 0.001 0.000 2.795 14 R HA 0.689 5.029 4.340 0.000 0.000 0.275 14 R C -1.412 174.889 176.300 0.002 0.000 0.981 14 R CA -0.685 55.416 56.100 0.001 0.000 0.917 14 R CB 1.875 32.176 30.300 0.001 0.000 1.202 14 R HN 0.229 nan 8.270 nan 0.000 0.469 15 D N -0.141 120.260 120.400 0.002 0.000 2.807 15 D HA 0.157 4.797 4.640 0.000 0.000 0.279 15 D C -1.819 174.483 176.300 0.002 0.000 1.247 15 D CA -0.134 53.867 54.000 0.002 0.000 0.749 15 D CB 1.851 42.653 40.800 0.003 0.000 1.264 15 D HN 0.500 nan 8.370 nan 0.000 0.421 16 S N 0.094 115.795 115.700 0.003 0.000 2.482 16 S HA 0.616 5.086 4.470 0.000 0.000 0.303 16 S C -0.257 174.345 174.600 0.002 0.000 1.091 16 S CA -0.808 57.393 58.200 0.002 0.000 1.057 16 S CB 1.482 64.684 63.200 0.003 0.000 1.031 16 S HN 0.498 nan 8.310 nan 0.000 0.485 17 Q N 2.266 122.066 119.800 0.001 0.000 2.395 17 Q HA 0.526 4.866 4.340 0.000 0.000 0.271 17 Q C 0.165 176.166 176.000 0.002 0.000 1.026 17 Q CA -0.395 55.409 55.803 0.000 0.000 0.900 17 Q CB 0.238 28.975 28.738 -0.001 0.000 1.266 17 Q HN 0.961 nan 8.270 nan 0.000 0.430 18 A N 2.579 125.400 122.820 0.002 0.000 2.540 18 A HA 0.067 4.387 4.320 0.000 0.000 0.239 18 A C 0.191 177.777 177.584 0.003 0.000 1.061 18 A CA -0.329 51.710 52.037 0.003 0.000 0.758 18 A CB 0.217 19.220 19.000 0.003 0.000 0.991 18 A HN 0.738 nan 8.150 nan 0.000 0.502 19 K N 1.152 121.554 120.400 0.005 0.000 2.358 19 K HA 0.128 4.448 4.320 0.000 0.000 0.197 19 K C 0.234 176.836 176.600 0.003 0.000 1.025 19 K CA -0.085 56.204 56.287 0.004 0.000 1.104 19 K CB 0.169 32.674 32.500 0.008 0.000 0.855 19 K HN 0.782 nan 8.250 nan 0.000 0.531 20 R N 0.961 121.463 120.500 0.003 0.000 3.333 20 R HA -0.186 4.154 4.340 0.000 0.000 0.256 20 R C -0.630 175.668 176.300 -0.003 0.000 1.010 20 R CA 0.290 56.389 56.100 -0.001 0.000 0.680 20 R CB -2.020 28.277 30.300 -0.005 0.000 1.102 20 R HN 0.089 nan 8.270 nan 0.000 0.440 21 L N -2.321 118.903 121.223 0.003 0.000 2.334 21 L HA 1.021 5.361 4.340 0.000 0.000 0.270 21 L C 0.853 177.721 176.870 -0.004 0.000 1.018 21 L CA -0.173 54.667 54.840 0.001 0.000 0.811 21 L CB 1.945 44.013 42.059 0.015 0.000 1.271 21 L HN 0.131 nan 8.230 nan 0.000 0.443 22 G N -0.745 108.040 108.800 -0.025 0.000 2.359 22 G HA2 0.324 4.284 3.960 0.000 0.000 0.293 22 G HA3 0.324 4.284 3.960 0.000 0.000 0.293 22 G C -1.551 173.284 174.900 -0.108 0.000 1.300 22 G CA -0.515 44.559 45.100 -0.043 0.000 0.888 22 G HN 0.617 nan 8.290 nan 0.000 0.541 23 V N 1.950 121.788 119.914 -0.127 0.000 2.450 23 V HA 0.181 4.301 4.120 0.000 0.000 0.281 23 V C 1.198 177.111 176.094 -0.302 0.000 1.019 23 V CA 0.180 62.363 62.300 -0.195 0.000 1.062 23 V CB 1.021 32.831 31.823 -0.023 0.000 0.979 23 V HN 0.684 nan 8.190 nan 0.000 0.477 24 K N 3.352 123.605 120.400 -0.245 0.000 2.128 24 K HA 0.168 4.488 4.320 0.000 0.000 0.202 24 K C 0.852 177.238 176.600 -0.356 0.000 1.050 24 K CA 0.756 56.888 56.287 -0.258 0.000 0.966 24 K CB 0.092 32.513 32.500 -0.132 0.000 0.759 24 K HN 0.386 nan 8.250 nan 0.000 0.454 25 R N 0.132 120.473 120.500 -0.265 0.000 2.532 25 R HA 0.358 4.698 4.340 0.000 0.000 0.295 25 R C -0.258 175.979 176.300 -0.105 0.000 0.968 25 R CA -0.613 55.366 56.100 -0.201 0.000 0.916 25 R CB 0.513 30.775 30.300 -0.062 0.000 1.124 25 R HN 0.052 nan 8.270 nan 0.000 0.463 26 Y N -0.086 120.318 120.300 0.172 0.000 2.568 26 Y HA 0.216 4.766 4.550 0.000 0.000 0.327 26 Y C 0.949 177.042 175.900 0.320 0.000 1.163 26 Y CA -1.002 57.277 58.100 0.298 0.000 1.219 26 Y CB 1.129 39.678 38.460 0.149 0.000 1.308 26 Y HN 0.474 nan 8.280 nan 0.000 0.503 27 E N 0.877 121.487 120.200 0.684 0.000 2.498 27 E HA 0.214 4.564 4.350 0.000 0.000 0.252 27 E C 0.311 177.047 176.600 0.228 0.000 1.025 27 E CA 0.923 57.568 56.400 0.409 0.000 0.938 27 E CB -0.220 29.769 29.700 0.480 0.000 0.947 27 E HN 0.836 nan 8.360 nan 0.000 0.478 28 G N 3.961 112.844 108.800 0.139 0.000 2.255 28 G HA2 -0.260 3.700 3.960 0.000 0.000 0.239 28 G HA3 -0.260 3.700 3.960 0.000 0.000 0.239 28 G C -0.348 174.608 174.900 0.093 0.000 1.083 28 G CA -0.032 45.127 45.100 0.099 0.000 0.826 28 G HN 0.552 nan 8.290 nan 0.000 0.493 29 Q N -0.648 119.202 119.800 0.084 0.000 2.340 29 Q HA 0.599 4.939 4.340 0.000 0.000 0.268 29 Q C 0.572 176.593 176.000 0.035 0.000 1.031 29 Q CA -0.981 54.859 55.803 0.062 0.000 0.804 29 Q CB 2.804 31.583 28.738 0.068 0.000 1.286 29 Q HN 0.271 nan 8.270 nan 0.000 0.448 30 V N 2.102 122.033 119.914 0.028 0.000 2.999 30 V HA 0.313 4.433 4.120 0.000 0.000 0.307 30 V C 0.183 176.285 176.094 0.014 0.000 1.084 30 V CA -0.197 62.114 62.300 0.018 0.000 1.155 30 V CB 0.826 32.659 31.823 0.017 0.000 0.975 30 V HN 0.616 nan 8.190 nan 0.000 0.490 31 V N 2.604 122.524 119.914 0.010 0.000 3.048 31 V HA 0.630 4.750 4.120 0.000 0.000 0.303 31 V C -0.512 175.591 176.094 0.013 0.000 1.214 31 V CA -1.082 61.223 62.300 0.010 0.000 0.984 31 V CB 2.266 34.093 31.823 0.006 0.000 1.054 31 V HN 0.837 nan 8.190 nan 0.000 0.430 32 R N 2.497 123.007 120.500 0.017 0.000 2.541 32 R HA 0.780 5.120 4.340 0.000 0.000 0.263 32 R C 0.521 176.842 176.300 0.036 0.000 1.112 32 R CA 0.016 56.130 56.100 0.022 0.000 1.170 32 R CB 1.248 31.560 30.300 0.019 0.000 1.167 32 R HN 1.197 nan 8.270 nan 0.000 0.582 33 A N -0.125 122.720 122.820 0.041 0.000 2.445 33 A HA 0.394 4.714 4.320 0.000 0.000 0.242 33 A C 1.215 178.856 177.584 0.095 0.000 1.075 33 A CA 0.735 52.812 52.037 0.067 0.000 0.777 33 A CB -0.330 18.706 19.000 0.059 0.000 1.013 33 A HN 0.862 nan 8.150 nan 0.000 0.493 34 G N 1.197 110.106 108.800 0.182 0.000 2.304 34 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 34 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 34 G C 0.355 175.350 174.900 0.159 0.000 1.014 34 G CA 0.342 45.565 45.100 0.204 0.000 0.619 34 G HN 0.969 nan 8.290 nan 0.000 0.525 35 N N 1.646 120.413 118.700 0.111 0.000 2.294 35 N HA 0.097 4.837 4.740 0.000 0.000 0.263 35 N C 0.604 176.179 175.510 0.109 0.000 1.281 35 N CA 0.228 53.320 53.050 0.071 0.000 0.846 35 N CB 0.442 38.953 38.487 0.040 0.000 1.061 35 N HN 0.221 nan 8.380 nan 0.000 0.478 36 I N 3.597 124.205 120.570 0.062 0.000 2.618 36 I HA -0.095 4.075 4.170 0.000 0.000 0.284 36 I C 1.560 177.701 176.117 0.039 0.000 1.146 36 I CA 0.421 61.766 61.300 0.075 0.000 1.425 36 I CB 0.573 38.582 38.000 0.015 0.000 1.383 36 I HN 0.533 nan 8.210 nan 0.000 0.562 37 L N 6.171 127.425 121.223 0.052 0.000 2.286 37 L HA 0.245 4.585 4.340 0.000 0.000 0.203 37 L C 0.306 177.148 176.870 -0.046 0.000 1.068 37 L CA 0.653 55.488 54.840 -0.009 0.000 0.811 37 L CB 0.267 42.312 42.059 -0.022 0.000 0.989 37 L HN 0.363 nan 8.230 nan 0.000 0.467 38 V N -0.020 119.874 119.914 -0.033 0.000 2.924 38 V HA 0.348 4.468 4.120 0.000 0.000 0.300 38 V C -1.098 174.978 176.094 -0.030 0.000 1.227 38 V CA -0.664 61.580 62.300 -0.094 0.000 0.954 38 V CB 2.830 34.521 31.823 -0.221 0.000 1.055 38 V HN 0.126 nan 8.190 nan 0.000 0.429 39 R N 3.894 124.371 120.500 -0.037 0.000 2.445 39 R HA 0.750 5.090 4.340 0.000 0.000 0.308 39 R C -0.939 175.376 176.300 0.025 0.000 0.961 39 R CA -0.602 55.505 56.100 0.012 0.000 0.862 39 R CB 2.055 32.356 30.300 0.001 0.000 1.144 39 R HN 0.849 nan 8.270 nan 0.000 0.447 40 Q N 1.249 121.102 119.800 0.087 0.000 2.435 40 Q HA 0.352 4.692 4.340 0.000 0.000 0.282 40 Q C -0.200 175.908 176.000 0.180 0.000 1.020 40 Q CA -1.061 54.807 55.803 0.108 0.000 0.820 40 Q CB 1.783 30.579 28.738 0.097 0.000 1.436 40 Q HN 0.406 nan 8.270 nan 0.000 0.395 41 R N 0.434 121.016 120.500 0.137 0.000 2.189 41 R HA 0.129 4.469 4.340 0.000 0.000 0.223 41 R C 0.706 177.146 176.300 0.233 0.000 1.092 41 R CA 1.400 57.593 56.100 0.156 0.000 0.989 41 R CB 0.031 30.385 30.300 0.090 0.000 0.876 41 R HN 0.738 nan 8.270 nan 0.000 0.457 42 G N -0.378 108.471 108.800 0.081 0.000 3.046 42 G HA2 -0.013 3.947 3.960 0.000 0.000 0.137 42 G HA3 -0.013 3.947 3.960 0.000 0.000 0.137 42 G C -0.630 173.721 174.900 -0.914 0.000 1.207 42 G CA -0.091 44.776 45.100 -0.389 0.000 1.218 42 G HN 0.097 nan 8.290 nan 0.000 0.625 43 T N -0.342 113.790 114.554 -0.703 0.000 3.218 43 T HA 0.355 4.705 4.350 0.000 0.000 0.236 43 T C 1.232 175.817 174.700 -0.193 0.000 1.005 43 T CA -0.335 61.505 62.100 -0.434 0.000 1.055 43 T CB 0.463 69.089 68.868 -0.404 0.000 1.136 43 T HN 0.394 nan 8.240 nan 0.000 0.577 44 R N 0.089 120.557 120.500 -0.055 0.000 2.152 44 R HA 0.116 4.456 4.340 0.000 0.000 0.232 44 R C -0.233 176.088 176.300 0.035 0.000 1.117 44 R CA 0.994 57.120 56.100 0.043 0.000 0.981 44 R CB -0.077 30.339 30.300 0.193 0.000 0.870 44 R HN 0.404 nan 8.270 nan 0.000 0.451 45 F N -0.451 119.423 119.950 -0.126 0.000 2.631 45 F HA 0.459 4.986 4.527 -0.000 0.000 0.328 45 F C 0.033 175.697 175.800 -0.228 0.000 1.067 45 F CA -1.029 56.895 58.000 -0.126 0.000 0.969 45 F CB 1.426 40.419 39.000 -0.012 0.000 1.332 45 F HN -0.400 nan 8.300 nan 0.000 0.490 46 K N 0.921 121.228 120.400 -0.154 0.000 2.443 46 K HA 0.458 4.778 4.320 0.000 0.000 0.251 46 K C -2.492 174.005 176.600 -0.171 0.000 0.972 46 K CA -1.745 54.340 56.287 -0.337 0.000 0.833 46 K CB 2.308 34.243 32.500 -0.942 0.000 1.317 46 K HN 0.131 nan 8.250 nan 0.000 0.441 47 P HA -0.023 nan 4.420 nan 0.000 0.211 47 P C 0.427 177.748 177.300 0.035 0.000 1.158 47 P CA 0.662 63.752 63.100 -0.018 0.000 0.704 47 P CB 0.165 31.871 31.700 0.010 0.000 0.618 48 G N -1.721 107.163 108.800 0.141 0.000 2.545 48 G HA2 -0.119 3.841 3.960 0.000 0.000 0.211 48 G HA3 -0.119 3.841 3.960 0.000 0.000 0.211 48 G C -1.190 173.872 174.900 0.270 0.000 1.167 48 G CA -0.494 44.770 45.100 0.274 0.000 1.151 48 G HN 0.348 nan 8.290 nan 0.000 0.581 49 K N 2.088 122.833 120.400 0.576 0.000 2.273 49 K HA 0.460 4.780 4.320 0.000 0.000 0.287 49 K C 0.159 176.815 176.600 0.093 0.000 1.089 49 K CA 0.026 56.433 56.287 0.200 0.000 0.909 49 K CB 0.309 32.799 32.500 -0.016 0.000 1.123 49 K HN 0.537 nan 8.250 nan 0.000 0.473 50 N N 0.693 119.403 118.700 0.017 0.000 2.754 50 N HA -0.152 4.588 4.740 0.000 0.000 0.248 50 N C -1.377 174.080 175.510 -0.087 0.000 1.093 50 N CA 0.629 53.661 53.050 -0.030 0.000 0.699 50 N CB -0.993 37.484 38.487 -0.016 0.000 1.016 50 N HN 0.206 nan 8.380 nan 0.000 0.552 51 V N -0.225 119.615 119.914 -0.124 0.000 2.509 51 V HA 0.628 4.748 4.120 0.000 0.000 0.289 51 V C 0.890 176.784 176.094 -0.333 0.000 1.026 51 V CA -0.429 61.730 62.300 -0.236 0.000 0.872 51 V CB 1.719 33.455 31.823 -0.145 0.000 1.017 51 V HN 0.317 nan 8.190 nan 0.000 0.436 52 G N 3.914 112.286 108.800 -0.713 0.000 2.535 52 G HA2 0.820 4.780 3.960 0.000 0.000 0.303 52 G HA3 0.820 4.780 3.960 0.000 0.000 0.303 52 G C -0.640 173.956 174.900 -0.507 0.000 1.237 52 G CA -0.572 44.124 45.100 -0.673 0.000 0.986 52 G HN 0.801 nan 8.290 nan 0.000 0.494 53 M N -0.354 119.245 119.600 -0.002 0.000 2.520 53 M HA 0.712 5.192 4.480 0.000 0.000 0.283 53 M C -0.591 175.920 176.300 0.352 0.000 1.237 53 M CA -0.643 54.819 55.300 0.270 0.000 0.885 53 M CB 2.189 34.891 32.600 0.171 0.000 1.727 53 M HN 0.869 nan 8.290 nan 0.000 0.468 54 G N 1.289 110.273 108.800 0.306 0.000 2.818 54 G HA2 0.469 4.429 3.960 0.000 0.000 0.286 54 G HA3 0.469 4.429 3.960 0.000 0.000 0.286 54 G C -0.143 174.776 174.900 0.033 0.000 1.364 54 G CA -0.894 44.299 45.100 0.154 0.000 0.938 54 G HN 0.917 nan 8.290 nan 0.000 0.490 55 R N -0.185 120.291 120.500 -0.040 0.000 2.190 55 R HA -0.233 4.107 4.340 0.000 0.000 0.255 55 R C 1.826 177.951 176.300 -0.291 0.000 1.143 55 R CA 2.355 58.376 56.100 -0.133 0.000 0.965 55 R CB -0.288 29.947 30.300 -0.109 0.000 0.889 55 R HN 0.712 nan 8.270 nan 0.000 0.448 56 D N -1.598 118.673 120.400 -0.214 0.000 2.355 56 D HA -0.095 4.545 4.640 0.000 0.000 0.218 56 D C 0.219 176.372 176.300 -0.245 0.000 1.004 56 D CA 0.197 54.037 54.000 -0.267 0.000 0.880 56 D CB 0.006 40.749 40.800 -0.094 0.000 0.911 56 D HN 0.266 nan 8.370 nan 0.000 0.528 57 F N -1.046 118.928 119.950 0.041 0.000 2.306 57 F HA -0.181 4.346 4.527 0.000 0.000 0.320 57 F C 0.138 175.977 175.800 0.065 0.000 0.610 57 F CA -0.068 57.963 58.000 0.051 0.000 1.806 57 F CB -2.710 36.313 39.000 0.039 0.000 2.328 57 F HN -0.164 nan 8.300 nan 0.000 0.281 58 T N 3.507 118.191 114.554 0.217 0.000 2.888 58 T HA 0.505 4.855 4.350 0.000 0.000 0.301 58 T C 0.572 175.443 174.700 0.285 0.000 1.001 58 T CA 0.082 62.292 62.100 0.183 0.000 1.147 58 T CB 0.569 69.494 68.868 0.095 0.000 0.931 58 T HN 0.126 nan 8.240 nan 0.000 0.541 59 L N 5.171 126.527 121.223 0.220 0.000 2.322 59 L HA 0.768 5.108 4.340 0.000 0.000 0.279 59 L C -0.417 176.606 176.870 0.255 0.000 1.036 59 L CA -0.996 53.953 54.840 0.182 0.000 0.807 59 L CB 0.875 42.964 42.059 0.050 0.000 1.226 59 L HN 0.689 nan 8.230 nan 0.000 0.433 60 F N 0.294 120.242 119.950 -0.003 0.000 2.628 60 F HA 0.793 5.320 4.527 0.000 0.000 0.309 60 F C -0.074 175.721 175.800 -0.008 0.000 1.108 60 F CA -1.272 56.721 58.000 -0.012 0.000 0.971 60 F CB 0.774 39.769 39.000 -0.007 0.000 1.279 60 F HN 0.542 nan 8.300 nan 0.000 0.441 61 A N 2.604 125.454 122.820 0.050 0.000 2.613 61 A HA 0.285 4.605 4.320 0.000 0.000 0.230 61 A C 0.210 177.781 177.584 -0.021 0.000 1.051 61 A CA 0.194 52.224 52.037 -0.012 0.000 0.754 61 A CB 0.137 19.160 19.000 0.039 0.000 0.979 61 A HN 1.045 nan 8.150 nan 0.000 0.510 62 L N 1.092 122.278 121.223 -0.063 0.000 2.920 62 L HA 0.254 4.594 4.340 0.000 0.000 0.257 62 L C -0.729 176.143 176.870 0.004 0.000 1.150 62 L CA 0.152 54.968 54.840 -0.040 0.000 0.959 62 L CB 0.688 42.685 42.059 -0.104 0.000 1.321 62 L HN 0.714 nan 8.230 nan 0.000 0.555 63 V N -4.155 115.761 119.914 0.004 0.000 3.036 63 V HA 0.304 4.424 4.120 0.000 0.000 0.288 63 V C -1.538 174.562 176.094 0.010 0.000 1.407 63 V CA -1.558 60.748 62.300 0.011 0.000 0.983 63 V CB 1.228 33.053 31.823 0.003 0.000 1.128 63 V HN 0.089 nan 8.190 nan 0.000 0.439 64 D N 1.546 121.955 120.400 0.014 0.000 2.443 64 D HA 0.536 5.176 4.640 0.000 0.000 0.234 64 D C 0.649 176.953 176.300 0.006 0.000 1.172 64 D CA 1.401 55.408 54.000 0.011 0.000 0.878 64 D CB 0.653 41.460 40.800 0.012 0.000 1.204 64 D HN 1.724 nan 8.370 nan 0.000 0.453 65 G N -1.350 107.453 108.800 0.005 0.000 2.368 65 G HA2 0.326 4.286 3.960 0.000 0.000 0.302 65 G HA3 0.326 4.286 3.960 0.000 0.000 0.302 65 G C -1.292 173.610 174.900 0.003 0.000 1.329 65 G CA -0.630 44.471 45.100 0.003 0.000 0.935 65 G HN 0.537 nan 8.290 nan 0.000 0.590 66 V N -0.358 119.558 119.914 0.004 0.000 2.785 66 V HA 0.595 4.715 4.120 0.000 0.000 0.300 66 V C 0.795 176.885 176.094 -0.006 0.000 1.062 66 V CA -0.663 61.642 62.300 0.007 0.000 1.029 66 V CB 1.550 33.383 31.823 0.016 0.000 1.024 66 V HN 0.727 nan 8.190 nan 0.000 0.477 67 V N 3.628 123.533 119.914 -0.015 0.000 2.539 67 V HA 0.488 4.608 4.120 0.000 0.000 0.292 67 V C 0.023 176.067 176.094 -0.083 0.000 1.045 67 V CA -0.292 61.959 62.300 -0.082 0.000 0.945 67 V CB 1.508 33.259 31.823 -0.120 0.000 0.993 67 V HN 1.109 nan 8.190 nan 0.000 0.464 68 E N 3.118 123.230 120.200 -0.147 0.000 2.383 68 E HA 0.584 4.934 4.350 0.000 0.000 0.275 68 E C -1.895 174.571 176.600 -0.222 0.000 0.918 68 E CA -0.815 55.532 56.400 -0.089 0.000 0.764 68 E CB 2.049 31.785 29.700 0.061 0.000 1.252 68 E HN 0.335 nan 8.360 nan 0.000 0.449 69 F N 1.049 121.098 119.950 0.166 0.000 2.426 69 F HA 0.302 4.829 4.527 0.000 0.000 0.348 69 F C 0.180 176.071 175.800 0.151 0.000 1.124 69 F CA -0.607 57.495 58.000 0.169 0.000 1.008 69 F CB 2.215 41.328 39.000 0.189 0.000 1.139 69 F HN 0.457 nan 8.300 nan 0.000 0.452 70 Q N 2.718 122.708 119.800 0.318 0.000 2.293 70 Q HA 0.272 4.612 4.340 0.000 0.000 0.261 70 Q C -1.523 174.600 176.000 0.205 0.000 0.960 70 Q CA -0.837 55.118 55.803 0.254 0.000 0.882 70 Q CB 1.510 30.431 28.738 0.305 0.000 1.275 70 Q HN 0.570 nan 8.270 nan 0.000 0.445 71 D N 2.180 122.660 120.400 0.133 0.000 2.177 71 D HA 0.287 4.927 4.640 0.000 0.000 0.247 71 D C -0.434 175.917 176.300 0.085 0.000 1.063 71 D CA -0.208 53.839 54.000 0.078 0.000 0.867 71 D CB 0.807 41.626 40.800 0.031 0.000 1.168 71 D HN 0.550 nan 8.370 nan 0.000 0.445 72 R N 2.686 123.242 120.500 0.094 0.000 2.615 72 R HA 0.296 4.636 4.340 0.000 0.000 0.448 72 R C 1.104 177.439 176.300 0.059 0.000 1.009 72 R CA -0.101 56.048 56.100 0.081 0.000 1.111 72 R CB 0.672 31.044 30.300 0.119 0.000 1.461 72 R HN 0.716 nan 8.270 nan 0.000 0.587 73 G N 2.596 111.414 108.800 0.030 0.000 2.684 73 G HA2 -0.468 3.492 3.960 0.000 0.000 0.342 73 G HA3 -0.468 3.492 3.960 0.000 0.000 0.342 73 G C 1.103 176.014 174.900 0.017 0.000 1.316 73 G CA 0.883 45.990 45.100 0.011 0.000 0.994 73 G HN 0.301 nan 8.290 nan 0.000 0.541 74 R N -0.267 120.241 120.500 0.014 0.000 2.265 74 R HA -0.236 4.104 4.340 0.000 0.000 0.256 74 R C 2.632 178.952 176.300 0.033 0.000 1.120 74 R CA 2.377 58.486 56.100 0.016 0.000 0.956 74 R CB -1.554 28.756 30.300 0.015 0.000 0.925 74 R HN 0.662 nan 8.270 nan 0.000 0.448 75 L N -0.629 120.636 121.223 0.069 0.000 2.395 75 L HA 0.143 4.483 4.340 0.000 0.000 0.218 75 L C 1.336 178.302 176.870 0.160 0.000 1.130 75 L CA 0.667 55.590 54.840 0.137 0.000 0.826 75 L CB -0.492 41.680 42.059 0.188 0.000 0.941 75 L HN 0.500 nan 8.230 nan 0.000 0.451 76 G N 0.461 109.314 108.800 0.089 0.000 2.655 76 G HA2 -0.159 3.801 3.960 0.000 0.000 0.680 76 G HA3 -0.159 3.801 3.960 0.000 0.000 0.680 76 G C -0.760 174.129 174.900 -0.018 0.000 1.302 76 G CA -0.928 44.145 45.100 -0.045 0.000 0.872 76 G HN 0.195 nan 8.290 nan 0.000 0.540 77 R N -0.315 120.050 120.500 -0.224 0.000 2.349 77 R HA 0.624 4.964 4.340 0.000 0.000 0.299 77 R C -0.825 175.319 176.300 -0.259 0.000 1.027 77 R CA -0.410 55.582 56.100 -0.180 0.000 0.958 77 R CB 0.871 30.906 30.300 -0.442 0.000 1.047 77 R HN 0.467 nan 8.270 nan 0.000 0.468 78 Y N 0.350 120.622 120.300 -0.047 0.000 2.587 78 Y HA 0.554 5.104 4.550 0.000 0.000 0.337 78 Y C -0.037 175.758 175.900 -0.175 0.000 1.065 78 Y CA -1.065 56.966 58.100 -0.115 0.000 1.126 78 Y CB 1.835 40.196 38.460 -0.165 0.000 1.279 78 Y HN 0.161 nan 8.280 nan 0.000 0.489 79 V N 2.186 121.955 119.914 -0.243 0.000 2.709 79 V HA 0.486 4.606 4.120 0.000 0.000 0.308 79 V C -0.723 175.010 176.094 -0.602 0.000 1.062 79 V CA -0.927 61.133 62.300 -0.400 0.000 0.901 79 V CB 1.676 33.369 31.823 -0.218 0.000 1.003 79 V HN 0.821 nan 8.190 nan 0.000 0.425 80 H N 1.965 120.952 119.070 -0.139 0.000 2.894 80 H HA 0.673 5.229 4.556 0.000 0.000 0.368 80 H C -1.338 173.915 175.328 -0.125 0.000 1.181 80 H CA -0.835 55.153 56.048 -0.100 0.000 1.146 80 H CB 2.473 32.201 29.762 -0.056 0.000 1.839 80 H HN 0.394 nan 8.280 nan 0.000 0.557 81 V N 2.439 122.384 119.914 0.051 0.000 2.383 81 V HA 0.180 4.300 4.120 0.000 0.000 0.275 81 V C 0.623 176.726 176.094 0.013 0.000 1.036 81 V CA -0.801 61.503 62.300 0.007 0.000 0.889 81 V CB 0.768 32.584 31.823 -0.011 0.000 0.985 81 V HN 0.657 nan 8.190 nan 0.000 0.459 82 R N 5.738 126.239 120.500 0.001 0.000 2.308 82 R HA 0.385 4.725 4.340 0.000 0.000 0.325 82 R C -2.635 173.659 176.300 -0.010 0.000 1.161 82 R CA -1.452 54.639 56.100 -0.015 0.000 1.022 82 R CB 0.237 30.526 30.300 -0.019 0.000 1.091 82 R HN 0.390 nan 8.270 nan 0.000 0.497 83 P HA 0.088 nan 4.420 nan 0.000 0.271 83 P C -0.632 176.664 177.300 -0.006 0.000 1.233 83 P CA -0.211 62.884 63.100 -0.007 0.000 0.789 83 P CB 0.731 32.426 31.700 -0.009 0.000 0.951 84 L N -3.111 118.111 121.223 -0.003 0.000 2.789 84 L HA 0.858 5.198 4.340 0.000 0.000 0.254 84 L C -1.429 175.441 176.870 0.001 0.000 0.952 84 L CA -0.903 53.936 54.840 -0.002 0.000 0.942 84 L CB 0.875 42.933 42.059 -0.001 0.000 1.502 84 L HN 0.624 nan 8.230 nan 0.000 0.425 85 A N 0.000 122.820 122.820 0.001 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.038 52.037 0.002 0.000 0.836 85 A CB 0.000 19.002 19.000 0.003 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486