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 3low_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNCYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA CRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.345 176.300 0.074 0.000 1.140 0 M CA 0.000 55.343 55.300 0.071 0.000 0.988 0 M CB 0.000 32.643 32.600 0.072 0.000 1.302 1 I N 0.761 121.401 120.570 0.117 0.000 2.802 1 I HA 0.853 5.023 4.170 -0.001 0.000 0.298 1 I C -1.920 174.336 176.117 0.233 0.000 1.176 1 I CA -0.036 61.332 61.300 0.114 0.000 1.025 1 I CB 2.648 40.663 38.000 0.026 0.000 1.243 1 I HN 1.018 nan 8.210 nan 0.000 0.424 2 Q N 5.614 125.511 119.800 0.161 0.000 2.359 2 Q HA 0.685 5.025 4.340 -0.001 0.000 0.274 2 Q C -1.495 174.583 176.000 0.130 0.000 1.074 2 Q CA -1.113 54.794 55.803 0.173 0.000 0.810 2 Q CB 2.605 31.412 28.738 0.115 0.000 1.342 2 Q HN 0.695 nan 8.270 nan 0.000 0.427 3 R N 1.637 122.227 120.500 0.150 0.000 2.533 3 R HA 0.350 4.690 4.340 -0.001 0.000 0.288 3 R C -1.098 175.279 176.300 0.129 0.000 1.039 3 R CA -0.385 55.785 56.100 0.117 0.000 0.909 3 R CB 2.356 32.728 30.300 0.120 0.000 1.195 3 R HN 0.966 nan 8.270 nan 0.000 0.438 4 T N 2.588 117.193 114.554 0.085 0.000 2.869 4 T HA 0.411 4.761 4.350 -0.001 0.000 0.295 4 T C -1.897 172.850 174.700 0.080 0.000 0.987 4 T CA -1.224 60.919 62.100 0.072 0.000 1.109 4 T CB 0.865 69.754 68.868 0.034 0.000 0.932 4 T HN 0.282 nan 8.240 nan 0.000 0.518 5 P HA 0.315 nan 4.420 nan 0.000 0.269 5 P C -0.349 176.960 177.300 0.014 0.000 1.209 5 P CA -0.229 62.919 63.100 0.080 0.000 0.776 5 P CB 0.189 31.878 31.700 -0.017 0.000 0.876 6 K N 2.727 123.126 120.400 -0.002 0.000 2.118 6 K HA 0.536 4.856 4.320 -0.001 0.000 0.267 6 K C -0.056 176.512 176.600 -0.053 0.000 0.991 6 K CA -0.643 55.629 56.287 -0.026 0.000 0.916 6 K CB 0.358 32.841 32.500 -0.029 0.000 1.041 6 K HN 0.568 nan 8.250 nan 0.000 0.455 7 I N 2.675 123.230 120.570 -0.025 0.000 2.439 7 I HA 0.216 4.386 4.170 -0.001 0.000 0.285 7 I C -0.441 175.705 176.117 0.049 0.000 1.021 7 I CA -0.669 60.624 61.300 -0.011 0.000 1.091 7 I CB 2.045 40.034 38.000 -0.019 0.000 1.242 7 I HN 0.693 nan 8.210 nan 0.000 0.439 8 Q N 5.425 125.298 119.800 0.122 0.000 2.316 8 Q HA 0.641 4.981 4.340 -0.001 0.000 0.264 8 Q C -1.138 175.013 176.000 0.251 0.000 0.987 8 Q CA -0.834 55.101 55.803 0.219 0.000 0.852 8 Q CB 3.347 32.279 28.738 0.324 0.000 1.287 8 Q HN 0.405 nan 8.270 nan 0.000 0.448 9 V N 3.832 123.863 119.914 0.194 0.000 2.378 9 V HA 0.560 4.680 4.120 -0.001 0.000 0.288 9 V C -1.048 175.143 176.094 0.163 0.000 1.016 9 V CA -0.780 61.579 62.300 0.098 0.000 0.840 9 V CB -0.022 31.821 31.823 0.033 0.000 0.994 9 V HN 0.739 nan 8.190 nan 0.000 0.431 10 Y N 1.969 122.278 120.300 0.015 0.000 2.609 10 Y HA 0.805 5.354 4.550 -0.002 0.000 0.336 10 Y C -0.231 175.656 175.900 -0.022 0.000 1.129 10 Y CA -1.157 56.942 58.100 -0.002 0.000 1.040 10 Y CB 1.215 39.674 38.460 -0.002 0.000 1.310 10 Y HN 0.513 nan 8.280 nan 0.000 0.460 11 S N 0.269 116.018 115.700 0.082 0.000 2.617 11 S HA 0.677 5.146 4.470 -0.001 0.000 0.283 11 S C 1.152 175.780 174.600 0.048 0.000 1.189 11 S CA -0.285 57.904 58.200 -0.019 0.000 1.036 11 S CB 1.638 64.838 63.200 0.000 0.000 1.014 11 S HN 1.299 nan 8.310 nan 0.000 0.522 12 R N 1.392 121.818 120.500 -0.124 0.000 2.115 12 R HA -0.092 4.248 4.340 -0.001 0.000 0.239 12 R C 0.746 176.857 176.300 -0.314 0.000 1.133 12 R CA 2.229 58.168 56.100 -0.268 0.000 0.935 12 R CB -2.051 27.909 30.300 -0.566 0.000 0.853 12 R HN 0.954 nan 8.270 nan 0.000 0.433 13 H N -1.089 118.008 119.070 0.045 0.000 2.595 13 H HA 0.489 5.044 4.556 -0.001 0.000 0.346 13 H C -2.289 173.061 175.328 0.037 0.000 1.181 13 H CA -2.699 53.369 56.048 0.033 0.000 1.242 13 H CB 1.040 30.812 29.762 0.017 0.000 1.652 13 H HN 0.135 nan 8.280 nan 0.000 0.548 14 P HA 0.019 nan 4.420 nan 0.000 0.264 14 P C -0.869 176.485 177.300 0.090 0.000 1.183 14 P CA 0.132 63.289 63.100 0.095 0.000 0.763 14 P CB 0.381 32.122 31.700 0.068 0.000 0.807 15 A N 2.430 125.288 122.820 0.064 0.000 2.395 15 A HA 0.473 4.793 4.320 -0.001 0.000 0.286 15 A C 0.625 178.233 177.584 0.039 0.000 1.193 15 A CA -0.164 51.905 52.037 0.053 0.000 0.852 15 A CB -0.727 18.297 19.000 0.039 0.000 1.118 15 A HN 0.533 nan 8.150 nan 0.000 0.524 16 E N 3.300 123.523 120.200 0.038 0.000 2.055 16 E HA 0.372 4.722 4.350 -0.001 0.000 0.274 16 E C -0.149 176.463 176.600 0.021 0.000 0.949 16 E CA -0.848 55.566 56.400 0.024 0.000 0.775 16 E CB -0.005 29.705 29.700 0.017 0.000 1.097 16 E HN 0.807 nan 8.360 nan 0.000 0.404 17 N N 1.562 120.272 118.700 0.017 0.000 2.034 17 N HA 0.128 4.868 4.740 -0.001 0.000 0.293 17 N C 1.498 177.014 175.510 0.012 0.000 1.336 17 N CA 2.409 55.467 53.050 0.013 0.000 0.819 17 N CB 0.177 38.670 38.487 0.010 0.000 1.071 17 N HN 1.073 nan 8.380 nan 0.000 0.495 18 G N 1.530 110.337 108.800 0.012 0.000 2.217 18 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.246 18 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.246 18 G C 0.191 175.099 174.900 0.012 0.000 0.990 18 G CA 0.479 45.585 45.100 0.010 0.000 0.627 18 G HN 0.670 nan 8.290 nan 0.000 0.522 19 K N 1.916 122.326 120.400 0.016 0.000 2.262 19 K HA 0.590 4.910 4.320 -0.001 0.000 0.282 19 K C 0.863 177.481 176.600 0.031 0.000 1.066 19 K CA 0.343 56.641 56.287 0.019 0.000 0.901 19 K CB 0.898 33.407 32.500 0.016 0.000 1.089 19 K HN 0.518 nan 8.250 nan 0.000 0.476 20 S N 3.760 119.477 115.700 0.029 0.000 2.561 20 S HA -0.046 4.424 4.470 -0.001 0.000 0.294 20 S C -0.064 174.575 174.600 0.066 0.000 1.294 20 S CA 0.382 58.604 58.200 0.036 0.000 1.055 20 S CB -0.057 63.161 63.200 0.030 0.000 0.819 20 S HN 0.881 nan 8.310 nan 0.000 0.503 21 N N 0.322 119.059 118.700 0.061 0.000 3.106 21 N HA 0.645 5.385 4.740 -0.001 0.000 0.253 21 N C -1.555 173.956 175.510 0.003 0.000 1.506 21 N CA -0.474 52.625 53.050 0.081 0.000 0.876 21 N CB 0.772 39.304 38.487 0.076 0.000 1.452 21 N HN 0.612 nan 8.380 nan 0.000 0.542 22 F N 1.294 121.204 119.950 -0.066 0.000 2.467 22 F HA 0.687 5.213 4.527 -0.001 0.000 0.336 22 F C -0.960 174.762 175.800 -0.130 0.000 1.123 22 F CA -0.723 57.215 58.000 -0.102 0.000 0.964 22 F CB 0.949 39.861 39.000 -0.147 0.000 1.136 22 F HN 0.375 nan 8.300 nan 0.000 0.447 23 L N 3.510 124.664 121.223 -0.114 0.000 2.292 23 L HA 0.453 4.793 4.340 -0.001 0.000 0.284 23 L C -1.108 175.639 176.870 -0.205 0.000 1.065 23 L CA -0.486 54.268 54.840 -0.143 0.000 0.806 23 L CB 1.387 43.393 42.059 -0.088 0.000 1.175 23 L HN 0.920 nan 8.230 nan 0.000 0.431 24 N N 2.850 121.336 118.700 -0.358 0.000 2.269 24 N HA 0.385 5.125 4.740 -0.001 0.000 0.304 24 N C -1.377 173.916 175.510 -0.362 0.000 1.072 24 N CA -0.418 52.363 53.050 -0.449 0.000 0.802 24 N CB 2.127 40.062 38.487 -0.920 0.000 1.348 24 N HN 0.405 nan 8.380 nan 0.000 0.484 25 C N 2.986 122.190 119.300 -0.161 0.000 2.301 25 C HA 0.450 4.910 4.460 -0.001 0.000 0.323 25 C C -1.242 173.808 174.990 0.099 0.000 1.265 25 C CA -0.657 58.337 59.018 -0.040 0.000 1.503 25 C CB -1.120 26.604 27.740 -0.027 0.000 2.195 25 C HN 0.741 nan 8.230 nan 0.000 0.477 26 Y N 5.945 126.274 120.300 0.048 0.000 2.434 26 Y HA 0.540 5.090 4.550 0.001 0.000 0.341 26 Y C -0.243 175.724 175.900 0.112 0.000 0.965 26 Y CA -0.605 57.573 58.100 0.130 0.000 1.205 26 Y CB 1.239 39.860 38.460 0.268 0.000 1.121 26 Y HN 0.568 nan 8.280 nan 0.000 0.507 27 V N 7.065 126.901 119.914 -0.130 0.000 2.313 27 V HA 0.711 4.831 4.120 -0.001 0.000 0.278 27 V C -1.016 175.010 176.094 -0.113 0.000 1.017 27 V CA -0.055 62.152 62.300 -0.154 0.000 0.823 27 V CB 0.561 32.303 31.823 -0.134 0.000 1.010 27 V HN 0.828 nan 8.190 nan 0.000 0.443 28 S N 3.859 119.413 115.700 -0.243 0.000 2.503 28 S HA 0.836 5.305 4.470 -0.001 0.000 0.301 28 S C 0.641 175.246 174.600 0.008 0.000 1.087 28 S CA -0.181 57.880 58.200 -0.231 0.000 1.042 28 S CB 1.471 64.376 63.200 -0.491 0.000 1.043 28 S HN 2.488 nan 8.310 nan 0.000 0.489 29 G N 1.339 110.129 108.800 -0.018 0.000 2.248 29 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.263 29 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.263 29 G C -0.398 174.550 174.900 0.080 0.000 1.082 29 G CA 0.185 45.274 45.100 -0.018 0.000 0.863 29 G HN 1.411 nan 8.290 nan 0.000 0.495 30 F N -0.496 119.469 119.950 0.026 0.000 2.492 30 F HA 0.898 5.424 4.527 -0.001 0.000 0.327 30 F C -0.119 175.769 175.800 0.147 0.000 1.079 30 F CA -1.733 56.300 58.000 0.054 0.000 0.967 30 F CB 1.746 40.752 39.000 0.011 0.000 1.169 30 F HN 0.242 nan 8.300 nan 0.000 0.472 31 H N 2.831 122.009 119.070 0.180 0.000 3.087 31 H HA 0.355 4.910 4.556 -0.001 0.000 0.348 31 H C -3.075 172.337 175.328 0.139 0.000 1.092 31 H CA -1.641 54.475 56.048 0.114 0.000 1.285 31 H CB 3.105 32.902 29.762 0.059 0.000 1.875 31 H HN 0.519 nan 8.280 nan 0.000 0.512 32 P HA 0.059 nan 4.420 nan 0.000 0.279 32 P C 0.675 177.918 177.300 -0.094 0.000 1.282 32 P CA -0.227 62.529 63.100 -0.573 0.000 0.788 32 P CB 0.850 32.340 31.700 -0.349 0.000 1.139 33 S N -2.227 113.423 115.700 -0.083 0.000 2.461 33 S HA -0.059 4.411 4.470 -0.001 0.000 0.228 33 S C 0.142 174.896 174.600 0.257 0.000 1.005 33 S CA 0.176 58.482 58.200 0.176 0.000 0.942 33 S CB -1.213 62.026 63.200 0.066 0.000 0.776 33 S HN 0.388 nan 8.310 nan 0.000 0.514 34 D N 1.555 122.010 120.400 0.092 0.000 2.520 34 D HA 0.483 5.123 4.640 -0.001 0.000 0.243 34 D C -0.401 175.915 176.300 0.025 0.000 1.160 34 D CA 0.752 54.781 54.000 0.048 0.000 0.877 34 D CB 0.285 41.089 40.800 0.006 0.000 1.150 34 D HN 0.402 nan 8.370 nan 0.000 0.494 35 I N 0.645 121.205 120.570 -0.016 0.000 2.947 35 I HA 0.241 4.410 4.170 -0.001 0.000 0.301 35 I C -1.768 174.291 176.117 -0.096 0.000 1.453 35 I CA -0.701 60.527 61.300 -0.120 0.000 0.984 35 I CB 2.042 39.844 38.000 -0.329 0.000 1.333 35 I HN 0.301 nan 8.210 nan 0.000 0.475 36 E N 4.587 124.716 120.200 -0.119 0.000 2.263 36 E HA 0.670 5.019 4.350 -0.001 0.000 0.268 36 E C -2.102 174.436 176.600 -0.103 0.000 0.884 36 E CA -0.565 55.785 56.400 -0.085 0.000 0.766 36 E CB 2.214 31.878 29.700 -0.060 0.000 1.196 36 E HN 0.351 nan 8.360 nan 0.000 0.416 37 V N 4.503 124.367 119.914 -0.084 0.000 2.577 37 V HA 0.439 4.559 4.120 -0.001 0.000 0.303 37 V C -0.855 175.210 176.094 -0.048 0.000 1.042 37 V CA -0.845 61.407 62.300 -0.080 0.000 0.872 37 V CB 1.935 33.705 31.823 -0.089 0.000 0.998 37 V HN 0.724 nan 8.190 nan 0.000 0.423 38 D N 3.797 124.171 120.400 -0.043 0.000 2.575 38 D HA 0.584 5.224 4.640 -0.001 0.000 0.236 38 D C -0.752 175.531 176.300 -0.029 0.000 1.075 38 D CA -0.381 53.601 54.000 -0.030 0.000 0.860 38 D CB 3.080 43.864 40.800 -0.027 0.000 1.475 38 D HN 0.288 nan 8.370 nan 0.000 0.474 39 L N 1.397 122.606 121.223 -0.024 0.000 2.357 39 L HA 0.487 4.826 4.340 -0.001 0.000 0.273 39 L C -0.228 176.631 176.870 -0.019 0.000 1.080 39 L CA -0.587 54.238 54.840 -0.024 0.000 0.803 39 L CB 0.870 42.913 42.059 -0.026 0.000 1.174 39 L HN 0.114 nan 8.230 nan 0.000 0.443 40 L N 3.165 124.377 121.223 -0.018 0.000 2.362 40 L HA 0.570 4.910 4.340 -0.001 0.000 0.271 40 L C -0.429 176.434 176.870 -0.012 0.000 1.002 40 L CA -0.705 54.127 54.840 -0.014 0.000 0.818 40 L CB 2.035 44.086 42.059 -0.014 0.000 1.298 40 L HN 0.497 nan 8.230 nan 0.000 0.420 41 K N 2.857 123.252 120.400 -0.009 0.000 2.358 41 K HA 0.276 4.596 4.320 -0.001 0.000 0.260 41 K C -0.562 176.035 176.600 -0.006 0.000 0.956 41 K CA -0.529 55.753 56.287 -0.007 0.000 0.834 41 K CB 0.930 33.426 32.500 -0.006 0.000 1.102 41 K HN 0.675 nan 8.250 nan 0.000 0.431 42 N N 3.128 121.826 118.700 -0.005 0.000 2.699 42 N HA -0.232 4.507 4.740 -0.001 0.000 0.256 42 N C 0.623 176.130 175.510 -0.005 0.000 0.993 42 N CA 1.515 54.562 53.050 -0.004 0.000 0.759 42 N CB -1.295 37.190 38.487 -0.003 0.000 0.906 42 N HN 1.105 nan 8.380 nan 0.000 0.541 43 G N -1.189 107.607 108.800 -0.006 0.000 2.245 43 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.264 43 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.264 43 G C -0.156 174.740 174.900 -0.008 0.000 0.985 43 G CA 0.770 45.865 45.100 -0.007 0.000 0.625 43 G HN 0.583 nan 8.290 nan 0.000 0.536 44 E N 0.184 120.380 120.200 -0.008 0.000 2.179 44 E HA 0.445 4.794 4.350 -0.001 0.000 0.275 44 E C 0.370 176.965 176.600 -0.009 0.000 0.945 44 E CA -0.997 55.398 56.400 -0.008 0.000 0.792 44 E CB 1.462 31.158 29.700 -0.006 0.000 1.125 44 E HN 0.318 nan 8.360 nan 0.000 0.397 45 R N 3.022 123.516 120.500 -0.010 0.000 2.480 45 R HA 0.031 4.371 4.340 -0.001 0.000 0.303 45 R C -0.414 175.881 176.300 -0.009 0.000 0.985 45 R CA 0.112 56.205 56.100 -0.011 0.000 1.051 45 R CB 0.068 30.361 30.300 -0.011 0.000 0.935 45 R HN 0.467 nan 8.270 nan 0.000 0.410 46 I N 5.499 126.063 120.570 -0.009 0.000 2.352 46 I HA 0.009 4.179 4.170 -0.001 0.000 0.290 46 I C 0.942 177.056 176.117 -0.006 0.000 1.036 46 I CA 0.177 61.472 61.300 -0.007 0.000 1.336 46 I CB 1.480 39.476 38.000 -0.007 0.000 1.407 46 I HN 0.761 nan 8.210 nan 0.000 0.497 47 E N 4.728 124.926 120.200 -0.004 0.000 2.251 47 E HA -0.054 4.296 4.350 -0.001 0.000 0.194 47 E C 0.316 176.915 176.600 -0.001 0.000 0.964 47 E CA 0.234 56.632 56.400 -0.004 0.000 0.868 47 E CB 0.098 29.796 29.700 -0.004 0.000 0.828 47 E HN 0.499 nan 8.360 nan 0.000 0.481 48 K N 1.792 122.193 120.400 0.001 0.000 2.155 48 K HA 0.229 4.548 4.320 -0.001 0.000 0.240 48 K C -0.660 175.947 176.600 0.011 0.000 1.193 48 K CA -0.072 56.218 56.287 0.005 0.000 1.104 48 K CB 0.447 32.950 32.500 0.006 0.000 1.558 48 K HN -0.219 nan 8.250 nan 0.000 0.313 49 V N 2.496 122.417 119.914 0.012 0.000 2.333 49 V HA 0.251 4.371 4.120 -0.001 0.000 0.274 49 V C 1.441 177.555 176.094 0.034 0.000 1.028 49 V CA 0.197 62.512 62.300 0.025 0.000 0.851 49 V CB 0.396 32.230 31.823 0.018 0.000 1.000 49 V HN 0.854 nan 8.190 nan 0.000 0.456 50 E N 3.623 123.866 120.200 0.070 0.000 2.072 50 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 50 E C 0.848 177.420 176.600 -0.047 0.000 0.982 50 E CA 1.098 57.523 56.400 0.041 0.000 0.803 50 E CB -0.108 29.681 29.700 0.148 0.000 0.755 50 E HN 0.836 nan 8.360 nan 0.000 0.453 51 H N -1.501 117.570 119.070 0.001 0.000 2.529 51 H HA 0.628 5.184 4.556 -0.001 0.000 0.348 51 H C -1.207 174.130 175.328 0.015 0.000 1.152 51 H CA -0.336 55.717 56.048 0.008 0.000 1.202 51 H CB 2.015 31.780 29.762 0.006 0.000 1.562 51 H HN 0.253 nan 8.280 nan 0.000 0.515 52 S N 2.534 118.312 115.700 0.131 0.000 2.397 52 S HA 0.087 4.557 4.470 -0.001 0.000 0.190 52 S C -1.683 172.979 174.600 0.104 0.000 1.100 52 S CA -0.828 57.431 58.200 0.099 0.000 1.150 52 S CB -0.124 63.113 63.200 0.061 0.000 1.302 52 S HN 0.497 nan 8.310 nan 0.000 0.417 53 D N 3.119 123.594 120.400 0.126 0.000 2.329 53 D HA 0.392 5.032 4.640 -0.001 0.000 0.232 53 D C -0.457 175.929 176.300 0.143 0.000 1.088 53 D CA -0.206 53.867 54.000 0.123 0.000 0.835 53 D CB 1.638 42.510 40.800 0.120 0.000 1.078 53 D HN 0.448 nan 8.370 nan 0.000 0.495 54 L N 2.181 123.482 121.223 0.130 0.000 2.313 54 L HA 0.506 4.845 4.340 -0.001 0.000 0.283 54 L C -0.412 176.531 176.870 0.121 0.000 1.013 54 L CA -0.174 54.753 54.840 0.144 0.000 0.816 54 L CB 1.449 43.593 42.059 0.142 0.000 1.236 54 L HN 0.399 nan 8.230 nan 0.000 0.419 55 S N 3.467 119.238 115.700 0.118 0.000 2.599 55 S HA 0.695 5.164 4.470 -0.001 0.000 0.287 55 S C -0.933 173.740 174.600 0.122 0.000 1.105 55 S CA -0.686 57.584 58.200 0.115 0.000 0.899 55 S CB 1.549 64.806 63.200 0.096 0.000 1.100 55 S HN 0.499 nan 8.310 nan 0.000 0.482 56 F N 1.385 121.325 119.950 -0.016 0.000 2.469 56 F HA 0.766 5.293 4.527 -0.001 0.000 0.332 56 F C -0.233 175.557 175.800 -0.017 0.000 1.103 56 F CA -0.276 57.702 58.000 -0.036 0.000 0.979 56 F CB 1.988 40.975 39.000 -0.022 0.000 1.137 56 F HN 0.752 nan 8.300 nan 0.000 0.463 57 S N 5.248 120.414 115.700 -0.891 0.000 2.538 57 S HA 0.618 5.088 4.470 -0.001 0.000 0.288 57 S C -1.357 172.678 174.600 -0.942 0.000 1.108 57 S CA -0.839 56.945 58.200 -0.693 0.000 0.971 57 S CB 0.945 63.962 63.200 -0.304 0.000 1.041 57 S HN 0.779 nan 8.310 nan 0.000 0.483 58 K N 2.152 122.195 120.400 -0.595 0.000 2.267 58 K HA 0.833 5.153 4.320 -0.001 0.000 0.246 58 K C -1.557 174.984 176.600 -0.099 0.000 0.954 58 K CA -0.849 55.250 56.287 -0.314 0.000 0.824 58 K CB 1.736 34.165 32.500 -0.119 0.000 1.167 58 K HN 0.384 nan 8.250 nan 0.000 0.431 59 D N 1.022 121.420 120.400 -0.004 0.000 2.736 59 D HA 0.369 5.009 4.640 -0.001 0.000 0.223 59 D C -1.959 174.463 176.300 0.205 0.000 1.231 59 D CA -0.352 53.695 54.000 0.077 0.000 0.818 59 D CB 1.462 42.291 40.800 0.047 0.000 1.587 59 D HN 0.708 nan 8.370 nan 0.000 0.463 60 W N 4.374 125.659 121.300 -0.026 0.000 2.055 60 W HA 0.378 5.037 4.660 -0.001 0.000 0.291 60 W C -1.757 174.737 176.519 -0.042 0.000 1.037 60 W CA -0.442 56.876 57.345 -0.045 0.000 1.061 60 W CB 0.239 29.686 29.460 -0.022 0.000 0.994 60 W HN 0.461 nan 8.180 nan 0.000 0.273 61 S N 1.970 117.574 115.700 -0.161 0.000 2.615 61 S HA 0.778 5.247 4.470 -0.001 0.000 0.269 61 S C -1.601 172.835 174.600 -0.273 0.000 1.161 61 S CA -0.501 57.640 58.200 -0.097 0.000 0.817 61 S CB 2.541 65.708 63.200 -0.055 0.000 1.131 61 S HN 0.080 nan 8.310 nan 0.000 0.467 62 F N 0.459 120.302 119.950 -0.179 0.000 2.523 62 F HA 0.763 5.289 4.527 -0.001 0.000 0.329 62 F C -0.825 174.779 175.800 -0.327 0.000 1.061 62 F CA -0.532 57.409 58.000 -0.099 0.000 0.967 62 F CB 1.569 40.528 39.000 -0.068 0.000 1.218 62 F HN 0.593 nan 8.300 nan 0.000 0.480 63 Y N 2.434 122.809 120.300 0.124 0.000 2.442 63 Y HA 0.616 5.165 4.550 -0.001 0.000 0.344 63 Y C -0.935 175.009 175.900 0.074 0.000 0.976 63 Y CA -1.090 57.044 58.100 0.057 0.000 1.040 63 Y CB 1.947 40.410 38.460 0.006 0.000 1.228 63 Y HN 0.308 nan 8.280 nan 0.000 0.451 64 L N 5.008 126.328 121.223 0.161 0.000 2.438 64 L HA 0.536 4.876 4.340 -0.001 0.000 0.270 64 L C -2.024 174.933 176.870 0.145 0.000 0.972 64 L CA -0.911 54.009 54.840 0.132 0.000 0.831 64 L CB 1.927 44.021 42.059 0.058 0.000 1.273 64 L HN 0.672 nan 8.230 nan 0.000 0.405 65 L N 5.838 127.169 121.223 0.180 0.000 2.305 65 L HA 0.487 4.827 4.340 -0.001 0.000 0.284 65 L C -1.636 175.452 176.870 0.364 0.000 1.013 65 L CA -0.185 54.779 54.840 0.207 0.000 0.819 65 L CB 1.423 43.561 42.059 0.132 0.000 1.227 65 L HN 0.512 nan 8.230 nan 0.000 0.417 66 Y N 6.459 126.870 120.300 0.185 0.000 2.326 66 Y HA 0.612 5.161 4.550 -0.001 0.000 0.329 66 Y C -1.471 174.541 175.900 0.188 0.000 0.973 66 Y CA -0.889 57.294 58.100 0.139 0.000 1.162 66 Y CB 1.020 39.508 38.460 0.047 0.000 1.147 66 Y HN 0.620 nan 8.280 nan 0.000 0.456 67 Y N 1.793 121.924 120.300 -0.282 0.000 2.625 67 Y HA 0.842 5.392 4.550 -0.000 0.000 0.338 67 Y C -1.078 174.633 175.900 -0.315 0.000 1.123 67 Y CA -1.071 56.861 58.100 -0.279 0.000 1.046 67 Y CB 2.135 40.502 38.460 -0.156 0.000 1.299 67 Y HN 0.540 nan 8.280 nan 0.000 0.464 68 T N 0.477 114.914 114.554 -0.194 0.000 2.786 68 T HA 0.155 4.505 4.350 -0.001 0.000 0.316 68 T C -1.852 172.807 174.700 -0.069 0.000 1.503 68 T CA -0.776 61.200 62.100 -0.206 0.000 1.019 68 T CB 1.707 70.422 68.868 -0.255 0.000 1.415 68 T HN 0.889 nan 8.240 nan 0.000 0.496 69 E N 1.920 122.106 120.200 -0.023 0.000 2.392 69 E HA 0.405 4.754 4.350 -0.001 0.000 0.264 69 E C -1.014 175.671 176.600 0.141 0.000 1.024 69 E CA 0.045 56.480 56.400 0.058 0.000 0.903 69 E CB 0.314 30.024 29.700 0.017 0.000 0.963 69 E HN 0.465 nan 8.360 nan 0.000 0.432 70 F N 0.032 119.881 119.950 -0.167 0.000 2.745 70 F HA 0.541 5.066 4.527 -0.002 0.000 0.316 70 F C -1.437 174.270 175.800 -0.155 0.000 1.155 70 F CA -1.261 56.626 58.000 -0.188 0.000 0.937 70 F CB 1.260 40.040 39.000 -0.367 0.000 1.361 70 F HN 0.073 nan 8.300 nan 0.000 0.472 71 T N 3.190 117.491 114.554 -0.421 0.000 2.963 71 T HA 0.461 4.811 4.350 -0.001 0.000 0.328 71 T C -2.825 171.642 174.700 -0.388 0.000 1.048 71 T CA -0.903 60.931 62.100 -0.444 0.000 1.033 71 T CB 0.969 69.742 68.868 -0.159 0.000 1.010 71 T HN 0.528 nan 8.240 nan 0.000 0.469 72 P HA 0.388 nan 4.420 nan 0.000 0.271 72 P C -0.147 177.186 177.300 0.054 0.000 1.218 72 P CA -0.104 62.920 63.100 -0.127 0.000 0.780 72 P CB 1.022 32.684 31.700 -0.063 0.000 0.901 73 T N -0.849 113.820 114.554 0.192 0.000 2.773 73 T HA 0.223 4.573 4.350 -0.001 0.000 0.278 73 T C 1.065 175.854 174.700 0.148 0.000 1.011 73 T CA -0.425 61.752 62.100 0.128 0.000 1.014 73 T CB 1.073 70.003 68.868 0.102 0.000 1.293 73 T HN 0.354 nan 8.240 nan 0.000 0.554 74 E N 0.035 120.292 120.200 0.095 0.000 2.028 74 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 74 E C 1.989 178.638 176.600 0.082 0.000 0.988 74 E CA 1.373 57.819 56.400 0.078 0.000 0.799 74 E CB 0.023 29.751 29.700 0.046 0.000 0.755 74 E HN 0.623 nan 8.360 nan 0.000 0.447 75 K N 0.513 120.956 120.400 0.072 0.000 2.228 75 K HA -0.007 4.312 4.320 -0.001 0.000 0.202 75 K C -0.004 176.632 176.600 0.061 0.000 1.051 75 K CA 0.671 56.991 56.287 0.054 0.000 0.960 75 K CB 0.186 32.707 32.500 0.034 0.000 0.743 75 K HN -0.136 nan 8.250 nan 0.000 0.458 76 D N 2.973 123.429 120.400 0.093 0.000 2.358 76 D HA 0.074 4.714 4.640 -0.001 0.000 0.258 76 D C -0.726 175.615 176.300 0.069 0.000 1.223 76 D CA 0.332 54.355 54.000 0.038 0.000 0.886 76 D CB 0.930 41.778 40.800 0.079 0.000 1.120 76 D HN 0.216 nan 8.370 nan 0.000 0.482 77 E N 1.916 122.084 120.200 -0.053 0.000 2.200 77 E HA 0.225 4.574 4.350 -0.001 0.000 0.283 77 E C -0.613 175.908 176.600 -0.132 0.000 1.015 77 E CA -0.496 55.921 56.400 0.030 0.000 0.819 77 E CB 0.975 30.684 29.700 0.016 0.000 1.081 77 E HN 0.350 nan 8.360 nan 0.000 0.397 78 Y N 0.720 121.182 120.300 0.270 0.000 2.528 78 Y HA 0.663 5.213 4.550 -0.001 0.000 0.335 78 Y C 0.314 176.319 175.900 0.174 0.000 1.093 78 Y CA -0.573 57.637 58.100 0.183 0.000 1.134 78 Y CB 2.053 40.569 38.460 0.094 0.000 1.253 78 Y HN 0.569 nan 8.280 nan 0.000 0.478 79 A N 0.285 123.251 122.820 0.243 0.000 2.599 79 A HA 0.666 4.986 4.320 -0.001 0.000 0.290 79 A C -1.936 175.722 177.584 0.124 0.000 1.101 79 A CA -0.735 51.405 52.037 0.172 0.000 0.674 79 A CB 1.063 20.133 19.000 0.117 0.000 1.277 79 A HN 0.819 nan 8.150 nan 0.000 0.419 80 C N 0.558 119.920 119.300 0.103 0.000 2.441 80 C HA 0.865 5.325 4.460 -0.001 0.000 0.318 80 C C -0.219 174.808 174.990 0.062 0.000 1.222 80 C CA -0.442 58.628 59.018 0.087 0.000 1.474 80 C CB 0.679 28.470 27.740 0.085 0.000 2.125 80 C HN 0.929 nan 8.230 nan 0.000 0.479 81 R N 4.686 125.216 120.500 0.049 0.000 2.480 81 R HA 0.803 5.143 4.340 -0.001 0.000 0.306 81 R C -1.817 174.485 176.300 0.004 0.000 0.958 81 R CA -0.341 55.775 56.100 0.027 0.000 0.861 81 R CB 1.583 31.899 30.300 0.026 0.000 1.171 81 R HN 0.645 nan 8.270 nan 0.000 0.445 82 V N 3.888 123.801 119.914 -0.000 0.000 2.604 82 V HA 0.415 4.535 4.120 -0.001 0.000 0.305 82 V C -0.762 175.335 176.094 0.006 0.000 1.043 82 V CA -0.957 61.335 62.300 -0.014 0.000 0.888 82 V CB 1.947 33.758 31.823 -0.020 0.000 0.995 82 V HN 0.743 nan 8.190 nan 0.000 0.429 83 N N 2.302 121.009 118.700 0.011 0.000 2.296 83 N HA 0.516 5.255 4.740 -0.001 0.000 0.294 83 N C -1.302 174.256 175.510 0.079 0.000 1.033 83 N CA -0.412 52.657 53.050 0.031 0.000 0.839 83 N CB 1.422 39.911 38.487 0.003 0.000 1.395 83 N HN 0.904 nan 8.380 nan 0.000 0.479 84 H N 1.585 120.633 119.070 -0.037 0.000 3.037 84 H HA 0.208 4.764 4.556 -0.000 0.000 0.355 84 H C 0.558 175.870 175.328 -0.027 0.000 1.263 84 H CA -0.503 55.522 56.048 -0.039 0.000 1.129 84 H CB 1.630 31.369 29.762 -0.039 0.000 1.861 84 H HN 0.264 nan 8.280 nan 0.000 0.546 85 V N 0.791 120.409 119.914 -0.494 0.000 2.759 85 V HA -0.130 3.990 4.120 -0.001 0.000 0.256 85 V C 1.912 177.968 176.094 -0.064 0.000 1.080 85 V CA 2.027 64.188 62.300 -0.233 0.000 1.101 85 V CB -1.402 30.267 31.823 -0.256 0.000 0.698 85 V HN 0.798 nan 8.190 nan 0.000 0.477 86 T N -1.595 113.010 114.554 0.085 0.000 3.160 86 T HA 0.252 4.601 4.350 -0.001 0.000 0.257 86 T C 0.521 175.284 174.700 0.104 0.000 1.147 86 T CA 0.279 62.467 62.100 0.148 0.000 1.064 86 T CB -0.635 68.382 68.868 0.248 0.000 0.949 86 T HN 0.457 nan 8.240 nan 0.000 0.526 87 L N 1.830 123.108 121.223 0.092 0.000 2.322 87 L HA 0.403 4.743 4.340 -0.001 0.000 0.279 87 L C 1.630 178.517 176.870 0.028 0.000 1.036 87 L CA -0.764 54.109 54.840 0.055 0.000 0.807 87 L CB 1.787 43.881 42.059 0.059 0.000 1.226 87 L HN 0.144 nan 8.230 nan 0.000 0.433 88 S N 0.886 116.598 115.700 0.020 0.000 2.406 88 S HA -0.058 4.411 4.470 -0.001 0.000 0.228 88 S C 0.418 175.023 174.600 0.009 0.000 1.020 88 S CA 0.274 58.481 58.200 0.012 0.000 0.965 88 S CB -0.165 63.041 63.200 0.010 0.000 0.798 88 S HN 0.742 nan 8.310 nan 0.000 0.488 89 Q N -0.351 119.456 119.800 0.012 0.000 2.590 89 Q HA 0.547 4.887 4.340 -0.001 0.000 0.295 89 Q C -3.560 172.448 176.000 0.014 0.000 0.973 89 Q CA -2.517 53.292 55.803 0.010 0.000 0.768 89 Q CB 0.365 29.108 28.738 0.008 0.000 1.479 89 Q HN -0.073 nan 8.270 nan 0.000 0.419 90 P HA 0.020 nan 4.420 nan 0.000 0.265 90 P C -1.197 176.112 177.300 0.015 0.000 1.187 90 P CA 0.167 63.275 63.100 0.013 0.000 0.766 90 P CB 0.386 32.091 31.700 0.008 0.000 0.820 91 K N 3.577 123.986 120.400 0.016 0.000 2.265 91 K HA 0.469 4.789 4.320 -0.001 0.000 0.267 91 K C -0.969 175.644 176.600 0.020 0.000 0.994 91 K CA -0.424 55.873 56.287 0.017 0.000 0.860 91 K CB 0.397 32.905 32.500 0.014 0.000 1.099 91 K HN 0.347 nan 8.250 nan 0.000 0.448 92 I N 5.041 125.626 120.570 0.025 0.000 2.355 92 I HA 0.246 4.416 4.170 -0.001 0.000 0.288 92 I C -0.853 175.289 176.117 0.041 0.000 0.999 92 I CA -1.232 60.088 61.300 0.034 0.000 1.163 92 I CB 1.862 39.882 38.000 0.033 0.000 1.316 92 I HN 0.316 nan 8.210 nan 0.000 0.454 93 V N 6.744 126.690 119.914 0.053 0.000 2.357 93 V HA 0.273 4.392 4.120 -0.001 0.000 0.284 93 V C 0.252 176.404 176.094 0.096 0.000 1.018 93 V CA -0.850 61.488 62.300 0.063 0.000 0.841 93 V CB 1.537 33.395 31.823 0.059 0.000 0.991 93 V HN 0.638 nan 8.190 nan 0.000 0.437 94 K N 3.205 123.663 120.400 0.097 0.000 2.295 94 K HA 0.122 4.442 4.320 -0.001 0.000 0.270 94 K C -0.510 176.212 176.600 0.203 0.000 1.011 94 K CA -0.496 55.874 56.287 0.138 0.000 0.953 94 K CB 0.670 33.224 32.500 0.090 0.000 0.956 94 K HN 0.684 nan 8.250 nan 0.000 0.477 95 W N 4.099 125.443 121.300 0.074 0.000 2.304 95 W HA 0.094 4.756 4.660 0.003 0.000 0.313 95 W C -0.870 175.695 176.519 0.077 0.000 1.323 95 W CA -0.261 57.128 57.345 0.073 0.000 1.223 95 W CB 0.463 29.982 29.460 0.097 0.000 1.237 95 W HN 0.473 nan 8.180 nan 0.000 0.535 96 D N 5.137 125.312 120.400 -0.376 0.000 2.479 96 D HA 0.246 4.885 4.640 -0.001 0.000 0.247 96 D C 0.592 176.481 176.300 -0.686 0.000 1.119 96 D CA 0.027 53.762 54.000 -0.442 0.000 0.922 96 D CB 0.185 40.886 40.800 -0.165 0.000 1.014 96 D HN 0.492 nan 8.370 nan 0.000 0.510 97 R N 1.043 120.872 120.500 -1.117 0.000 2.590 97 R HA 0.483 4.823 4.340 -0.001 0.000 0.274 97 R C 0.832 176.931 176.300 -0.335 0.000 1.061 97 R CA 0.375 56.007 56.100 -0.780 0.000 1.081 97 R CB -1.223 28.553 30.300 -0.873 0.000 0.984 97 R HN 0.755 nan 8.270 nan 0.000 0.448 98 D N 2.119 122.422 120.400 -0.162 0.000 2.760 98 D HA -0.120 4.519 4.640 -0.001 0.000 0.244 98 D C 0.656 176.902 176.300 -0.089 0.000 1.123 98 D CA 0.890 54.837 54.000 -0.090 0.000 0.719 98 D CB -1.601 39.149 40.800 -0.083 0.000 1.045 98 D HN 0.826 nan 8.370 nan 0.000 0.426 99 M N 0.000 119.555 119.600 -0.075 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 99 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411