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 3neo_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SXXRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.009 174.990 0.032 0.000 1.270 10 C CA 0.000 59.035 59.018 0.029 0.000 1.963 10 C CB 0.000 27.750 27.740 0.017 0.000 2.134 11 P HA 0.176 nan 4.420 nan 0.000 0.236 11 P C -0.137 177.157 177.300 -0.009 0.000 1.177 11 P CA 0.780 63.931 63.100 0.083 0.000 0.773 11 P CB 0.295 32.113 31.700 0.197 0.000 0.878 12 L N -0.343 120.775 121.223 -0.176 0.000 2.470 12 L HA 0.606 4.942 4.340 -0.006 0.000 0.268 12 L C -1.193 175.588 176.870 -0.149 0.000 0.964 12 L CA -0.651 54.053 54.840 -0.227 0.000 0.839 12 L CB 2.249 43.952 42.059 -0.592 0.000 1.276 12 L HN -0.250 nan 8.230 nan 0.000 0.403 13 M N 5.121 124.654 119.600 -0.111 0.000 2.518 13 M HA 0.675 5.151 4.480 -0.006 0.000 0.300 13 M C -1.936 174.266 176.300 -0.163 0.000 1.175 13 M CA -0.617 54.584 55.300 -0.165 0.000 0.890 13 M CB 2.322 34.834 32.600 -0.147 0.000 1.710 13 M HN 0.422 nan 8.290 nan 0.000 0.453 14 V N 3.644 123.434 119.914 -0.208 0.000 2.604 14 V HA 0.582 4.698 4.120 -0.006 0.000 0.305 14 V C -0.936 175.046 176.094 -0.186 0.000 1.043 14 V CA -0.773 61.430 62.300 -0.163 0.000 0.888 14 V CB 2.193 33.934 31.823 -0.136 0.000 0.995 14 V HN 0.849 nan 8.190 nan 0.000 0.429 15 K N 3.452 123.767 120.400 -0.141 0.000 2.507 15 K HA 0.758 5.074 4.320 -0.006 0.000 0.252 15 K C -1.800 174.734 176.600 -0.109 0.000 0.943 15 K CA -0.349 55.862 56.287 -0.126 0.000 0.808 15 K CB 2.004 34.446 32.500 -0.096 0.000 1.142 15 K HN 0.435 nan 8.250 nan 0.000 0.426 16 V N 5.606 125.443 119.914 -0.129 0.000 2.540 16 V HA 0.546 4.663 4.120 -0.006 0.000 0.302 16 V C -0.580 175.429 176.094 -0.141 0.000 1.035 16 V CA -0.848 61.363 62.300 -0.149 0.000 0.873 16 V CB 1.423 33.109 31.823 -0.228 0.000 0.992 16 V HN 0.699 nan 8.190 nan 0.000 0.428 17 L N 2.827 123.991 121.223 -0.099 0.000 2.323 17 L HA 0.680 5.016 4.340 -0.006 0.000 0.265 17 L C -0.894 175.956 176.870 -0.033 0.000 1.012 17 L CA -0.625 54.182 54.840 -0.056 0.000 0.820 17 L CB 2.305 44.362 42.059 -0.005 0.000 1.334 17 L HN 0.580 nan 8.230 nan 0.000 0.427 18 D N 0.773 121.187 120.400 0.022 0.000 2.414 18 D HA 0.385 5.021 4.640 -0.006 0.000 0.232 18 D C 0.305 176.724 176.300 0.198 0.000 1.070 18 D CA -0.393 53.685 54.000 0.130 0.000 0.839 18 D CB 2.229 43.116 40.800 0.145 0.000 1.079 18 D HN 0.591 nan 8.370 nan 0.000 0.521 19 A N 3.236 126.217 122.820 0.269 0.000 2.167 19 A HA 0.047 4.363 4.320 -0.006 0.000 0.214 19 A C 1.821 179.532 177.584 0.213 0.000 1.151 19 A CA 0.480 52.643 52.037 0.209 0.000 0.735 19 A CB 0.151 19.267 19.000 0.192 0.000 0.802 19 A HN 0.473 nan 8.150 nan 0.000 0.467 20 V N -0.629 119.471 119.914 0.310 0.000 2.500 20 V HA -0.072 4.044 4.120 -0.006 0.000 0.243 20 V C 2.380 178.587 176.094 0.188 0.000 1.039 20 V CA 1.778 64.228 62.300 0.249 0.000 1.053 20 V CB -0.488 31.538 31.823 0.337 0.000 0.695 20 V HN 0.515 nan 8.190 nan 0.000 0.463 21 R N -0.077 120.544 120.500 0.201 0.000 2.290 21 R HA 0.312 4.649 4.340 -0.006 0.000 0.197 21 R C 1.312 177.673 176.300 0.102 0.000 0.913 21 R CA 0.649 56.831 56.100 0.136 0.000 1.040 21 R CB 0.388 30.767 30.300 0.132 0.000 0.992 21 R HN 0.520 nan 8.270 nan 0.000 0.500 22 G N 1.698 110.563 108.800 0.107 0.000 2.289 22 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.280 22 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.280 22 G C -0.210 174.727 174.900 0.062 0.000 1.089 22 G CA 0.424 45.570 45.100 0.077 0.000 0.939 22 G HN 0.435 nan 8.290 nan 0.000 0.499 23 S N -1.588 114.151 115.700 0.065 0.000 2.638 23 S HA 0.894 5.360 4.470 -0.006 0.000 0.274 23 S C -3.153 171.462 174.600 0.025 0.000 1.157 23 S CA -1.347 56.880 58.200 0.046 0.000 0.826 23 S CB 2.855 66.088 63.200 0.054 0.000 1.139 23 S HN 0.146 nan 8.310 nan 0.000 0.474 24 P HA 0.339 nan 4.420 nan 0.000 0.269 24 P C -0.862 176.406 177.300 -0.053 0.000 1.209 24 P CA -0.069 63.013 63.100 -0.030 0.000 0.776 24 P CB 0.167 31.850 31.700 -0.028 0.000 0.876 25 A N 4.172 126.893 122.820 -0.164 0.000 2.343 25 A HA 0.389 4.705 4.320 -0.006 0.000 0.305 25 A C 0.228 177.658 177.584 -0.257 0.000 1.308 25 A CA -0.432 51.391 52.037 -0.357 0.000 0.949 25 A CB -0.913 17.595 19.000 -0.820 0.000 1.148 25 A HN 0.446 nan 8.150 nan 0.000 0.545 26 I N 1.648 122.181 120.570 -0.061 0.000 2.499 26 I HA 0.186 4.352 4.170 -0.006 0.000 0.296 26 I C 0.473 176.598 176.117 0.013 0.000 0.992 26 I CA -0.461 60.827 61.300 -0.019 0.000 1.297 26 I CB 0.931 38.945 38.000 0.023 0.000 1.410 26 I HN 0.894 nan 8.210 nan 0.000 0.507 27 N N 1.646 120.333 118.700 -0.022 0.000 2.735 27 N HA -0.143 4.593 4.740 -0.006 0.000 0.248 27 N C -0.844 174.659 175.510 -0.011 0.000 1.083 27 N CA -0.158 52.886 53.050 -0.011 0.000 0.703 27 N CB -1.064 37.432 38.487 0.016 0.000 1.005 27 N HN 0.214 nan 8.380 nan 0.000 0.550 28 V N 0.666 120.527 119.914 -0.087 0.000 2.461 28 V HA 0.531 4.647 4.120 -0.006 0.000 0.275 28 V C 0.930 176.965 176.094 -0.099 0.000 1.047 28 V CA -0.466 61.762 62.300 -0.120 0.000 0.955 28 V CB 1.294 32.946 31.823 -0.284 0.000 0.988 28 V HN 0.350 nan 8.190 nan 0.000 0.471 29 A N 5.475 128.262 122.820 -0.055 0.000 2.440 29 A HA 0.617 4.934 4.320 -0.006 0.000 0.251 29 A C -0.357 177.182 177.584 -0.075 0.000 1.089 29 A CA -0.162 51.834 52.037 -0.068 0.000 0.779 29 A CB 0.437 19.446 19.000 0.015 0.000 1.022 29 A HN 0.725 nan 8.150 nan 0.000 0.492 30 V N 4.631 124.440 119.914 -0.175 0.000 2.623 30 V HA 0.372 4.488 4.120 -0.006 0.000 0.304 30 V C -0.655 175.273 176.094 -0.276 0.000 1.054 30 V CA -0.580 61.634 62.300 -0.142 0.000 0.882 30 V CB 1.662 33.400 31.823 -0.141 0.000 1.002 30 V HN 0.974 nan 8.190 nan 0.000 0.424 31 H N 2.850 121.850 119.070 -0.116 0.000 2.538 31 H HA 0.666 5.218 4.556 -0.006 0.000 0.353 31 H C -1.102 174.043 175.328 -0.304 0.000 1.109 31 H CA -0.485 55.409 56.048 -0.256 0.000 1.192 31 H CB 2.620 32.211 29.762 -0.286 0.000 1.555 31 H HN 0.412 nan 8.280 nan 0.000 0.518 32 V N 4.426 124.174 119.914 -0.276 0.000 2.513 32 V HA 0.367 4.483 4.120 -0.006 0.000 0.299 32 V C -0.592 175.354 176.094 -0.247 0.000 1.035 32 V CA -0.635 61.608 62.300 -0.096 0.000 0.889 32 V CB 1.177 33.098 31.823 0.162 0.000 0.988 32 V HN 0.470 nan 8.190 nan 0.000 0.440 33 F N 2.398 122.417 119.950 0.114 0.000 2.577 33 F HA 0.740 5.263 4.527 -0.007 0.000 0.318 33 F C 0.086 175.931 175.800 0.077 0.000 1.065 33 F CA -0.863 57.219 58.000 0.136 0.000 0.929 33 F CB 1.968 40.996 39.000 0.048 0.000 1.237 33 F HN 0.389 nan 8.300 nan 0.000 0.468 34 R N 2.038 122.670 120.500 0.220 0.000 2.494 34 R HA 0.407 4.744 4.340 -0.006 0.000 0.305 34 R C -0.910 175.405 176.300 0.025 0.000 0.959 34 R CA -0.819 55.150 56.100 -0.219 0.000 0.864 34 R CB 1.350 31.327 30.300 -0.539 0.000 1.159 34 R HN 0.713 nan 8.270 nan 0.000 0.446 35 K N 3.147 123.463 120.400 -0.140 0.000 2.416 35 K HA 0.226 4.543 4.320 -0.006 0.000 0.283 35 K C -0.689 175.713 176.600 -0.330 0.000 1.037 35 K CA 0.007 55.999 56.287 -0.492 0.000 0.995 35 K CB 0.874 32.924 32.500 -0.750 0.000 0.938 35 K HN 0.700 nan 8.250 nan 0.000 0.475 36 A N 3.355 126.010 122.820 -0.276 0.000 2.242 36 A HA 0.509 4.825 4.320 -0.006 0.000 0.304 36 A C 1.075 178.546 177.584 -0.187 0.000 1.100 36 A CA 0.168 52.099 52.037 -0.177 0.000 0.860 36 A CB 0.762 19.699 19.000 -0.104 0.000 1.168 36 A HN 0.908 nan 8.150 nan 0.000 0.503 37 A N 0.120 122.861 122.820 -0.131 0.000 1.986 37 A HA -0.174 4.142 4.320 -0.006 0.000 0.220 37 A C 1.247 178.758 177.584 -0.121 0.000 1.171 37 A CA 2.274 54.242 52.037 -0.116 0.000 0.640 37 A CB -0.777 18.175 19.000 -0.080 0.000 0.811 37 A HN 0.893 nan 8.150 nan 0.000 0.451 38 D N -1.977 118.349 120.400 -0.122 0.000 2.319 38 D HA 0.114 4.750 4.640 -0.006 0.000 0.230 38 D C -0.255 175.947 176.300 -0.162 0.000 1.094 38 D CA 0.510 54.439 54.000 -0.118 0.000 0.856 38 D CB -0.293 40.453 40.800 -0.089 0.000 0.915 38 D HN 0.319 nan 8.370 nan 0.000 0.517 39 D N -0.592 119.671 120.400 -0.229 0.000 3.090 39 D HA -0.154 4.483 4.640 -0.006 0.000 0.215 39 D C -0.114 175.927 176.300 -0.431 0.000 1.140 39 D CA 1.472 55.274 54.000 -0.330 0.000 0.937 39 D CB -1.942 38.711 40.800 -0.246 0.000 1.108 39 D HN 0.596 nan 8.370 nan 0.000 0.420 40 T N -3.381 110.962 114.554 -0.351 0.000 2.927 40 T HA 0.544 4.890 4.350 -0.006 0.000 0.281 40 T C 0.130 174.593 174.700 -0.395 0.000 0.998 40 T CA -0.731 61.168 62.100 -0.335 0.000 1.019 40 T CB 1.285 70.073 68.868 -0.133 0.000 1.061 40 T HN 0.158 nan 8.240 nan 0.000 0.518 41 W N 1.628 122.873 121.300 -0.092 0.000 2.331 41 W HA 0.396 5.052 4.660 -0.007 0.000 0.306 41 W C 0.478 177.044 176.519 0.078 0.000 1.162 41 W CA -0.771 56.533 57.345 -0.068 0.000 1.232 41 W CB 0.724 30.009 29.460 -0.291 0.000 1.235 41 W HN 0.784 nan 8.180 nan 0.000 0.479 42 E N 4.047 124.488 120.200 0.401 0.000 2.166 42 E HA 0.454 4.800 4.350 -0.006 0.000 0.275 42 E C -2.565 174.317 176.600 0.469 0.000 0.941 42 E CA -2.615 54.004 56.400 0.364 0.000 0.784 42 E CB 1.354 31.171 29.700 0.195 0.000 1.115 42 E HN 0.021 nan 8.360 nan 0.000 0.399 43 P HA -0.112 nan 4.420 nan 0.000 0.264 43 P C -1.117 176.274 177.300 0.152 0.000 1.179 43 P CA 0.351 63.492 63.100 0.068 0.000 0.763 43 P CB 0.195 31.928 31.700 0.055 0.000 0.806 44 F N 2.774 122.664 119.950 -0.099 0.000 2.570 44 F HA 0.588 5.112 4.527 -0.007 0.000 0.290 44 F C -0.177 175.600 175.800 -0.039 0.000 0.910 44 F CA 0.612 58.613 58.000 0.002 0.000 1.119 44 F CB 0.365 39.431 39.000 0.109 0.000 0.922 44 F HN 0.396 nan 8.300 nan 0.000 0.703 45 A N -0.113 122.651 122.820 -0.093 0.000 2.586 45 A HA 0.705 5.022 4.320 -0.006 0.000 0.291 45 A C -1.119 176.350 177.584 -0.192 0.000 1.062 45 A CA 0.099 52.016 52.037 -0.200 0.000 0.666 45 A CB 0.665 19.528 19.000 -0.228 0.000 1.281 45 A HN 0.658 nan 8.150 nan 0.000 0.421 46 S N -0.976 114.588 115.700 -0.226 0.000 2.611 46 S HA 0.965 5.431 4.470 -0.006 0.000 0.268 46 S C -0.216 174.223 174.600 -0.268 0.000 1.156 46 S CA -0.024 57.980 58.200 -0.328 0.000 0.817 46 S CB 0.986 63.853 63.200 -0.554 0.000 1.122 46 S HN 2.686 nan 8.310 nan 0.000 0.466 47 G N 0.116 108.741 108.800 -0.292 0.000 2.428 47 G HA2 0.585 4.541 3.960 -0.006 0.000 0.304 47 G HA3 0.585 4.541 3.960 -0.006 0.000 0.304 47 G C -2.399 172.388 174.900 -0.189 0.000 1.303 47 G CA -0.942 44.037 45.100 -0.201 0.000 0.825 47 G HN 0.726 nan 8.290 nan 0.000 0.484 48 K N 0.825 121.146 120.400 -0.132 0.000 2.345 48 K HA 0.568 4.885 4.320 -0.006 0.000 0.255 48 K C 0.102 176.643 176.600 -0.099 0.000 0.934 48 K CA -0.638 55.584 56.287 -0.109 0.000 0.801 48 K CB 2.003 34.457 32.500 -0.076 0.000 1.137 48 K HN 0.803 nan 8.250 nan 0.000 0.424 49 T N -0.425 114.062 114.554 -0.112 0.000 2.946 49 T HA 0.007 4.354 4.350 -0.006 0.000 0.311 49 T C 0.827 175.483 174.700 -0.073 0.000 1.063 49 T CA -0.589 61.444 62.100 -0.111 0.000 1.139 49 T CB 0.610 69.391 68.868 -0.144 0.000 0.994 49 T HN 0.588 nan 8.240 nan 0.000 0.547 50 S N 1.741 117.409 115.700 -0.054 0.000 2.625 50 S HA 0.194 4.660 4.470 -0.006 0.000 0.262 50 S C 1.120 175.706 174.600 -0.024 0.000 1.223 50 S CA -0.711 57.474 58.200 -0.025 0.000 0.993 50 S CB 0.204 63.407 63.200 0.005 0.000 1.051 50 S HN 0.795 nan 8.310 nan 0.000 0.562 51 E N 0.486 120.680 120.200 -0.010 0.000 2.331 51 E HA -0.105 4.241 4.350 -0.006 0.000 0.199 51 E C 1.389 177.985 176.600 -0.006 0.000 1.008 51 E CA 1.225 57.622 56.400 -0.005 0.000 0.843 51 E CB -0.194 29.506 29.700 -0.000 0.000 0.761 51 E HN 0.736 nan 8.360 nan 0.000 0.507 52 S N -1.373 114.324 115.700 -0.006 0.000 2.572 52 S HA 0.278 4.744 4.470 -0.006 0.000 0.228 52 S C 1.280 175.864 174.600 -0.027 0.000 0.963 52 S CA 0.113 58.310 58.200 -0.005 0.000 0.939 52 S CB 0.788 63.997 63.200 0.014 0.000 0.804 52 S HN 0.274 nan 8.310 nan 0.000 0.480 53 G N 0.615 109.384 108.800 -0.051 0.000 2.160 53 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.251 53 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.251 53 G C -0.290 174.544 174.900 -0.110 0.000 1.008 53 G CA 0.317 45.361 45.100 -0.094 0.000 0.724 53 G HN 0.623 nan 8.290 nan 0.000 0.514 54 E N -1.128 119.015 120.200 -0.095 0.000 2.207 54 E HA 0.705 5.051 4.350 -0.006 0.000 0.270 54 E C -0.775 175.708 176.600 -0.195 0.000 0.927 54 E CA -1.040 55.258 56.400 -0.169 0.000 0.799 54 E CB 1.924 31.550 29.700 -0.123 0.000 1.172 54 E HN 0.153 nan 8.360 nan 0.000 0.404 55 L N 3.545 124.577 121.223 -0.319 0.000 2.406 55 L HA 0.327 4.663 4.340 -0.006 0.000 0.270 55 L C -1.466 175.199 176.870 -0.342 0.000 0.982 55 L CA -0.319 54.376 54.840 -0.241 0.000 0.843 55 L CB 0.755 42.704 42.059 -0.184 0.000 1.225 55 L HN 0.590 nan 8.230 nan 0.000 0.412 56 H N 3.008 122.033 119.070 -0.075 0.000 2.651 56 H HA 0.569 5.121 4.556 -0.008 0.000 0.353 56 H C 0.649 175.929 175.328 -0.079 0.000 1.178 56 H CA -0.077 55.928 56.048 -0.071 0.000 1.224 56 H CB 2.018 31.746 29.762 -0.057 0.000 1.702 56 H HN 0.746 nan 8.280 nan 0.000 0.550 57 G N 1.164 110.000 108.800 0.060 0.000 2.221 57 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.265 57 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.265 57 G C 1.006 175.867 174.900 -0.065 0.000 1.041 57 G CA 0.594 45.689 45.100 -0.009 0.000 0.807 57 G HN 0.543 nan 8.290 nan 0.000 0.502 58 L N -1.300 119.868 121.223 -0.092 0.000 2.093 58 L HA 0.182 4.518 4.340 -0.006 0.000 0.208 58 L C 1.721 178.488 176.870 -0.171 0.000 1.085 58 L CA 1.916 56.677 54.840 -0.132 0.000 0.755 58 L CB 0.026 42.008 42.059 -0.127 0.000 0.904 58 L HN 0.501 nan 8.230 nan 0.000 0.435 59 T N -2.285 112.184 114.554 -0.142 0.000 2.665 59 T HA 0.415 4.762 4.350 -0.006 0.000 0.303 59 T C -0.875 173.798 174.700 -0.046 0.000 1.334 59 T CA -0.200 61.825 62.100 -0.126 0.000 1.011 59 T CB 1.655 70.508 68.868 -0.024 0.000 1.573 59 T HN 0.150 nan 8.240 nan 0.000 0.492 60 T N -0.890 113.682 114.554 0.029 0.000 2.926 60 T HA 0.559 4.905 4.350 -0.006 0.000 0.289 60 T C 0.904 175.695 174.700 0.152 0.000 1.054 60 T CA -0.696 61.442 62.100 0.064 0.000 1.015 60 T CB 1.615 70.509 68.868 0.044 0.000 1.167 60 T HN 0.627 nan 8.240 nan 0.000 0.526 61 E N 0.387 120.668 120.200 0.136 0.000 2.085 61 E HA -0.192 4.154 4.350 -0.006 0.000 0.194 61 E C 1.800 178.504 176.600 0.174 0.000 0.994 61 E CA 1.545 58.048 56.400 0.173 0.000 0.801 61 E CB -0.095 29.678 29.700 0.122 0.000 0.743 61 E HN 0.709 nan 8.360 nan 0.000 0.453 62 E N 0.838 121.116 120.200 0.131 0.000 2.118 62 E HA -0.179 4.168 4.350 -0.006 0.000 0.195 62 E C 1.774 178.471 176.600 0.161 0.000 0.992 62 E CA 1.133 57.604 56.400 0.118 0.000 0.804 62 E CB -0.008 29.741 29.700 0.082 0.000 0.741 62 E HN 0.278 nan 8.360 nan 0.000 0.458 63 E N -0.905 119.420 120.200 0.209 0.000 2.250 63 E HA -0.013 4.334 4.350 -0.006 0.000 0.192 63 E C -0.056 176.848 176.600 0.507 0.000 0.986 63 E CA -0.138 56.442 56.400 0.299 0.000 0.849 63 E CB 0.133 29.965 29.700 0.220 0.000 0.797 63 E HN 0.115 nan 8.360 nan 0.000 0.482 64 F N 2.870 122.981 119.950 0.267 0.000 2.661 64 F HA 0.085 4.607 4.527 -0.009 0.000 0.356 64 F C 0.187 176.059 175.800 0.121 0.000 1.244 64 F CA -1.148 56.973 58.000 0.202 0.000 1.290 64 F CB -0.449 38.608 39.000 0.096 0.000 1.677 64 F HN -0.311 nan 8.300 nan 0.000 0.649 65 V N 0.583 120.526 119.914 0.048 0.000 3.170 65 V HA 0.379 4.495 4.120 -0.006 0.000 0.309 65 V C 0.484 176.486 176.094 -0.153 0.000 1.071 65 V CA -1.169 61.107 62.300 -0.041 0.000 1.063 65 V CB 0.674 32.518 31.823 0.035 0.000 1.123 65 V HN 0.425 nan 8.190 nan 0.000 0.464 66 E N 0.791 120.926 120.200 -0.109 0.000 2.437 66 E HA 0.477 4.823 4.350 -0.006 0.000 0.263 66 E C 0.348 176.905 176.600 -0.071 0.000 1.030 66 E CA 1.002 57.345 56.400 -0.095 0.000 0.934 66 E CB 0.639 30.309 29.700 -0.049 0.000 0.943 66 E HN 1.222 nan 8.360 nan 0.000 0.444 67 G N 1.281 110.044 108.800 -0.062 0.000 2.341 67 G HA2 0.201 4.157 3.960 -0.006 0.000 0.293 67 G HA3 0.201 4.157 3.960 -0.006 0.000 0.293 67 G C -1.413 173.364 174.900 -0.205 0.000 1.298 67 G CA -1.069 43.919 45.100 -0.187 0.000 0.868 67 G HN 0.388 nan 8.290 nan 0.000 0.540 68 I N 0.675 121.043 120.570 -0.337 0.000 2.354 68 I HA 0.485 4.652 4.170 -0.006 0.000 0.292 68 I C -0.899 175.024 176.117 -0.323 0.000 0.989 68 I CA -0.675 60.502 61.300 -0.206 0.000 1.188 68 I CB 1.351 39.303 38.000 -0.079 0.000 1.342 68 I HN 0.386 nan 8.210 nan 0.000 0.457 69 Y N 4.964 125.045 120.300 -0.366 0.000 2.468 69 Y HA 0.502 5.050 4.550 -0.005 0.000 0.342 69 Y C 0.006 175.662 175.900 -0.406 0.000 1.021 69 Y CA -0.809 57.041 58.100 -0.418 0.000 1.079 69 Y CB 1.888 39.881 38.460 -0.779 0.000 1.226 69 Y HN 0.393 nan 8.280 nan 0.000 0.460 70 K N 2.041 122.328 120.400 -0.188 0.000 2.397 70 K HA 0.699 5.015 4.320 -0.006 0.000 0.253 70 K C -2.058 174.551 176.600 0.015 0.000 0.932 70 K CA -0.622 55.485 56.287 -0.300 0.000 0.795 70 K CB 1.523 33.389 32.500 -1.056 0.000 1.159 70 K HN 0.544 nan 8.250 nan 0.000 0.424 71 V N 3.966 123.930 119.914 0.084 0.000 2.334 71 V HA 0.265 4.381 4.120 -0.006 0.000 0.281 71 V C -0.438 175.679 176.094 0.038 0.000 1.016 71 V CA -0.702 61.663 62.300 0.108 0.000 0.832 71 V CB 1.182 33.097 31.823 0.154 0.000 0.999 71 V HN 0.806 nan 8.190 nan 0.000 0.439 72 E N 5.173 125.406 120.200 0.055 0.000 2.113 72 E HA 0.547 4.894 4.350 -0.006 0.000 0.273 72 E C -1.186 175.412 176.600 -0.004 0.000 0.924 72 E CA -0.571 55.816 56.400 -0.021 0.000 0.764 72 E CB 1.243 30.926 29.700 -0.028 0.000 1.104 72 E HN 0.656 nan 8.360 nan 0.000 0.406 73 I N 3.844 124.388 120.570 -0.044 0.000 2.330 73 I HA 0.105 4.271 4.170 -0.006 0.000 0.289 73 I C -0.091 176.024 176.117 -0.004 0.000 1.001 73 I CA -0.706 60.562 61.300 -0.053 0.000 1.193 73 I CB 1.338 39.263 38.000 -0.124 0.000 1.345 73 I HN 0.476 nan 8.210 nan 0.000 0.461 74 D N 5.035 125.452 120.400 0.028 0.000 2.600 74 D HA -0.016 4.620 4.640 -0.006 0.000 0.226 74 D C 1.552 177.887 176.300 0.058 0.000 1.119 74 D CA 0.021 54.068 54.000 0.078 0.000 1.051 74 D CB 0.500 41.358 40.800 0.097 0.000 1.106 74 D HN 0.675 nan 8.370 nan 0.000 0.491 75 T N -0.266 114.327 114.554 0.065 0.000 2.821 75 T HA -0.192 4.154 4.350 -0.006 0.000 0.267 75 T C 1.801 176.636 174.700 0.226 0.000 1.046 75 T CA 0.882 63.037 62.100 0.090 0.000 1.139 75 T CB -0.029 68.936 68.868 0.162 0.000 0.871 75 T HN 0.282 nan 8.240 nan 0.000 0.454 76 K N 1.009 121.545 120.400 0.227 0.000 2.026 76 K HA -0.080 4.236 4.320 -0.006 0.000 0.208 76 K C 2.592 179.301 176.600 0.181 0.000 1.048 76 K CA 1.507 57.934 56.287 0.233 0.000 0.929 76 K CB -0.363 32.219 32.500 0.137 0.000 0.713 76 K HN 0.346 nan 8.250 nan 0.000 0.439 77 S N 0.112 115.887 115.700 0.127 0.000 2.383 77 S HA -0.180 4.286 4.470 -0.006 0.000 0.229 77 S C 1.576 176.220 174.600 0.073 0.000 1.030 77 S CA 1.306 59.560 58.200 0.090 0.000 1.002 77 S CB -0.460 62.786 63.200 0.077 0.000 0.829 77 S HN 0.429 nan 8.310 nan 0.000 0.467 78 Y N 0.834 121.083 120.300 -0.085 0.000 2.114 78 Y HA -0.178 4.369 4.550 -0.005 0.000 0.284 78 Y C 1.844 177.616 175.900 -0.213 0.000 1.143 78 Y CA 1.299 59.266 58.100 -0.221 0.000 1.135 78 Y CB -0.637 37.573 38.460 -0.417 0.000 0.980 78 Y HN 0.282 nan 8.280 nan 0.000 0.499 79 W N 0.724 122.025 121.300 0.002 0.000 2.363 79 W HA -0.116 4.539 4.660 -0.007 0.000 0.296 79 W C 2.440 178.903 176.519 -0.092 0.000 1.212 79 W CA 1.286 58.580 57.345 -0.085 0.000 1.260 79 W CB -0.243 29.249 29.460 0.053 0.000 1.131 79 W HN -0.090 nan 8.180 nan 0.000 0.530 80 K N 0.211 120.706 120.400 0.158 0.000 2.057 80 K HA -0.155 4.162 4.320 -0.006 0.000 0.207 80 K C 2.254 178.866 176.600 0.020 0.000 1.049 80 K CA 1.532 57.871 56.287 0.087 0.000 0.931 80 K CB -0.534 32.011 32.500 0.075 0.000 0.714 80 K HN 0.113 nan 8.250 nan 0.000 0.440 81 A N 0.907 123.702 122.820 -0.041 0.000 2.019 81 A HA -0.100 4.217 4.320 -0.006 0.000 0.219 81 A C 1.858 179.384 177.584 -0.097 0.000 1.164 81 A CA 1.170 53.163 52.037 -0.074 0.000 0.644 81 A CB -0.452 18.487 19.000 -0.101 0.000 0.805 81 A HN 0.195 nan 8.150 nan 0.000 0.449 82 L N -1.100 120.039 121.223 -0.139 0.000 2.599 82 L HA 0.173 4.510 4.340 -0.006 0.000 0.230 82 L C 1.554 178.436 176.870 0.019 0.000 1.141 82 L CA 0.438 55.230 54.840 -0.081 0.000 0.877 82 L CB -0.404 41.583 42.059 -0.119 0.000 1.009 82 L HN 0.554 nan 8.230 nan 0.000 0.447 83 G N 1.396 110.217 108.800 0.034 0.000 2.198 83 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.257 83 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.257 83 G C -0.059 174.886 174.900 0.075 0.000 1.042 83 G CA 0.014 45.143 45.100 0.049 0.000 0.791 83 G HN 0.333 nan 8.290 nan 0.000 0.502 84 I N 0.460 121.104 120.570 0.123 0.000 2.465 84 I HA 0.422 4.588 4.170 -0.006 0.000 0.291 84 I C 0.623 176.803 176.117 0.104 0.000 1.014 84 I CA -0.794 60.575 61.300 0.115 0.000 1.093 84 I CB 2.100 40.193 38.000 0.156 0.000 1.267 84 I HN 0.090 nan 8.210 nan 0.000 0.431 85 S N 7.352 123.087 115.700 0.059 0.000 2.488 85 S HA 0.353 4.819 4.470 -0.006 0.000 0.278 85 S C -2.233 172.353 174.600 -0.024 0.000 1.259 85 S CA -0.880 57.350 58.200 0.051 0.000 1.061 85 S CB 0.185 63.434 63.200 0.082 0.000 0.910 85 S HN 0.355 nan 8.310 nan 0.000 0.491 86 P HA 0.358 nan 4.420 nan 0.000 0.289 86 P C 0.157 177.242 177.300 -0.357 0.000 1.302 86 P CA -0.773 62.189 63.100 -0.231 0.000 0.923 86 P CB 0.866 32.589 31.700 0.037 0.000 1.238 87 F N 0.566 120.052 119.950 -0.774 0.000 2.188 87 F HA 0.111 4.634 4.527 -0.007 0.000 0.289 87 F C 0.824 176.366 175.800 -0.430 0.000 1.082 87 F CA 0.994 58.502 58.000 -0.820 0.000 1.282 87 F CB -0.605 37.699 39.000 -1.159 0.000 1.060 87 F HN 0.278 nan 8.300 nan 0.000 0.493 88 H N 0.720 119.736 119.070 -0.090 0.000 2.562 88 H HA 0.152 4.705 4.556 -0.005 0.000 0.352 88 H C 1.255 176.482 175.328 -0.169 0.000 1.125 88 H CA -0.039 55.937 56.048 -0.120 0.000 1.379 88 H CB 0.678 30.522 29.762 0.135 0.000 1.464 88 H HN 0.082 nan 8.280 nan 0.000 0.563 89 E N 1.683 121.782 120.200 -0.169 0.000 2.150 89 E HA -0.086 4.261 4.350 -0.006 0.000 0.193 89 E C 0.350 176.893 176.600 -0.096 0.000 0.985 89 E CA 1.211 57.495 56.400 -0.193 0.000 0.814 89 E CB 0.086 29.598 29.700 -0.314 0.000 0.752 89 E HN 0.777 nan 8.360 nan 0.000 0.466 90 H N -3.408 115.698 119.070 0.059 0.000 2.904 90 H HA 0.609 5.161 4.556 -0.006 0.000 0.290 90 H C -1.395 173.853 175.328 -0.133 0.000 1.437 90 H CA -0.768 55.271 56.048 -0.015 0.000 1.147 90 H CB 0.758 30.506 29.762 -0.024 0.000 1.824 90 H HN -0.054 nan 8.280 nan 0.000 0.505 91 A N 0.777 123.538 122.820 -0.098 0.000 2.318 91 A HA 0.478 4.795 4.320 -0.006 0.000 0.324 91 A C -0.522 176.979 177.584 -0.138 0.000 1.170 91 A CA -0.606 51.121 52.037 -0.516 0.000 0.810 91 A CB 1.367 19.706 19.000 -1.103 0.000 1.198 91 A HN 0.603 nan 8.150 nan 0.000 0.484 92 E N 1.850 122.041 120.200 -0.015 0.000 2.216 92 E HA 0.474 4.820 4.350 -0.006 0.000 0.260 92 E C -1.600 175.047 176.600 0.078 0.000 0.880 92 E CA -0.407 56.012 56.400 0.032 0.000 0.765 92 E CB 1.991 31.729 29.700 0.063 0.000 1.174 92 E HN 0.420 nan 8.360 nan 0.000 0.417 93 V N 4.424 124.385 119.914 0.078 0.000 2.347 93 V HA 0.323 4.439 4.120 -0.006 0.000 0.280 93 V C -0.173 176.057 176.094 0.226 0.000 1.021 93 V CA -0.704 61.697 62.300 0.169 0.000 0.847 93 V CB 1.490 33.416 31.823 0.172 0.000 0.990 93 V HN 0.385 nan 8.190 nan 0.000 0.444 94 V N 6.811 126.860 119.914 0.225 0.000 2.448 94 V HA 0.704 4.820 4.120 -0.006 0.000 0.295 94 V C -0.474 175.812 176.094 0.321 0.000 1.025 94 V CA -0.504 61.907 62.300 0.186 0.000 0.859 94 V CB 1.251 33.150 31.823 0.126 0.000 0.988 94 V HN 0.818 nan 8.190 nan 0.000 0.431 95 F N 1.170 121.208 119.950 0.146 0.000 2.645 95 F HA 0.766 5.290 4.527 -0.004 0.000 0.310 95 F C -0.400 175.493 175.800 0.155 0.000 1.102 95 F CA -0.893 57.190 58.000 0.139 0.000 0.952 95 F CB 1.537 40.611 39.000 0.124 0.000 1.326 95 F HN 0.221 nan 8.300 nan 0.000 0.456 96 T N 2.230 116.933 114.554 0.250 0.000 2.744 96 T HA 0.653 4.999 4.350 -0.006 0.000 0.291 96 T C -0.095 174.746 174.700 0.235 0.000 0.957 96 T CA -0.218 61.964 62.100 0.137 0.000 1.002 96 T CB 0.912 69.847 68.868 0.111 0.000 0.919 96 T HN 0.887 nan 8.240 nan 0.000 0.468 97 A N 4.576 127.438 122.820 0.071 0.000 2.302 97 A HA 0.555 4.871 4.320 -0.006 0.000 0.295 97 A C 0.167 177.764 177.584 0.020 0.000 1.235 97 A CA -0.619 51.393 52.037 -0.041 0.000 0.876 97 A CB 0.012 18.649 19.000 -0.605 0.000 1.133 97 A HN 0.676 nan 8.150 nan 0.000 0.533 98 N N 2.023 120.826 118.700 0.173 0.000 2.372 98 N HA 0.279 5.015 4.740 -0.006 0.000 0.285 98 N C -1.338 174.242 175.510 0.117 0.000 1.008 98 N CA -0.450 52.670 53.050 0.116 0.000 0.880 98 N CB 1.582 40.143 38.487 0.124 0.000 1.239 98 N HN 0.565 nan 8.380 nan 0.000 0.484 99 D N 0.838 121.276 120.400 0.063 0.000 2.389 99 D HA 0.399 5.035 4.640 -0.006 0.000 0.247 99 D C -0.079 176.253 176.300 0.053 0.000 1.128 99 D CA 0.728 54.765 54.000 0.062 0.000 0.884 99 D CB 0.753 41.576 40.800 0.038 0.000 1.194 99 D HN 0.375 nan 8.370 nan 0.000 0.441 104 R N 2.153 122.603 120.500 -0.082 0.000 2.368 104 R HA 0.425 4.761 4.340 -0.006 0.000 0.302 104 R C -1.223 174.999 176.300 -0.130 0.000 1.002 104 R CA -0.221 55.880 56.100 0.002 0.000 0.929 104 R CB 0.763 31.068 30.300 0.009 0.000 1.073 104 R HN 0.386 nan 8.270 nan 0.000 0.464 105 Y N 1.807 122.108 120.300 0.003 0.000 2.331 105 Y HA 0.323 4.875 4.550 0.005 0.000 0.338 105 Y C -0.194 175.640 175.900 -0.110 0.000 0.976 105 Y CA -0.610 57.453 58.100 -0.061 0.000 1.137 105 Y CB 2.520 40.946 38.460 -0.057 0.000 1.172 105 Y HN 0.600 nan 8.280 nan 0.000 0.478 106 T N 5.373 119.925 114.554 -0.004 0.000 2.770 106 T HA 0.485 4.831 4.350 -0.006 0.000 0.283 106 T C -0.504 174.153 174.700 -0.072 0.000 0.988 106 T CA -0.526 61.547 62.100 -0.046 0.000 0.957 106 T CB 0.459 69.297 68.868 -0.049 0.000 0.930 106 T HN 0.242 nan 8.240 nan 0.000 0.443 107 I N 3.403 123.919 120.570 -0.090 0.000 2.330 107 I HA 0.551 4.717 4.170 -0.006 0.000 0.289 107 I C 0.427 176.502 176.117 -0.071 0.000 1.001 107 I CA -1.013 60.229 61.300 -0.096 0.000 1.193 107 I CB 0.561 38.500 38.000 -0.103 0.000 1.345 107 I HN 0.656 nan 8.210 nan 0.000 0.461 108 A N 5.593 128.383 122.820 -0.049 0.000 2.324 108 A HA 0.937 5.253 4.320 -0.006 0.000 0.330 108 A C -0.345 177.232 177.584 -0.011 0.000 1.165 108 A CA -0.473 51.541 52.037 -0.038 0.000 0.813 108 A CB 1.386 20.369 19.000 -0.028 0.000 1.197 108 A HN 0.812 nan 8.150 nan 0.000 0.484 109 A N 1.274 124.085 122.820 -0.015 0.000 2.422 109 A HA 0.680 4.997 4.320 -0.006 0.000 0.302 109 A C -1.461 176.139 177.584 0.026 0.000 1.041 109 A CA -0.414 51.636 52.037 0.022 0.000 0.708 109 A CB 1.290 20.279 19.000 -0.018 0.000 1.257 109 A HN 1.512 nan 8.150 nan 0.000 0.414 110 L N 2.859 124.134 121.223 0.088 0.000 2.325 110 L HA 0.677 5.014 4.340 -0.006 0.000 0.281 110 L C -1.264 175.713 176.870 0.179 0.000 1.004 110 L CA -0.289 54.611 54.840 0.101 0.000 0.823 110 L CB 1.022 43.139 42.059 0.096 0.000 1.236 110 L HN 0.622 nan 8.230 nan 0.000 0.415 111 L N 4.312 125.657 121.223 0.204 0.000 2.307 111 L HA 0.690 5.026 4.340 -0.006 0.000 0.284 111 L C -0.054 177.174 176.870 0.595 0.000 1.023 111 L CA -0.357 54.717 54.840 0.389 0.000 0.810 111 L CB 1.704 43.938 42.059 0.292 0.000 1.231 111 L HN 0.622 nan 8.230 nan 0.000 0.423 112 S N 2.057 118.080 115.700 0.537 0.000 2.632 112 S HA 0.468 4.934 4.470 -0.006 0.000 0.289 112 S C -2.072 172.499 174.600 -0.048 0.000 1.115 112 S CA -1.005 57.362 58.200 0.279 0.000 0.889 112 S CB 2.406 65.695 63.200 0.149 0.000 1.116 112 S HN 0.357 nan 8.310 nan 0.000 0.486 113 P HA -0.014 nan 4.420 nan 0.000 0.217 113 P C 0.145 177.315 177.300 -0.217 0.000 1.150 113 P CA 1.258 63.841 63.100 -0.861 0.000 0.832 113 P CB 0.059 31.371 31.700 -0.648 0.000 0.787 114 Y N -1.852 118.390 120.300 -0.097 0.000 2.555 114 Y HA 0.422 4.968 4.550 -0.006 0.000 0.259 114 Y C 0.787 176.753 175.900 0.109 0.000 1.179 114 Y CA -0.015 58.072 58.100 -0.023 0.000 1.230 114 Y CB 0.496 38.856 38.460 -0.166 0.000 1.146 114 Y HN -0.162 nan 8.280 nan 0.000 0.526 115 S N -0.144 115.761 115.700 0.341 0.000 2.556 115 S HA 0.656 5.122 4.470 -0.006 0.000 0.271 115 S C -1.738 173.038 174.600 0.293 0.000 1.135 115 S CA -0.517 57.852 58.200 0.282 0.000 0.858 115 S CB 0.935 64.211 63.200 0.126 0.000 1.114 115 S HN 0.180 nan 8.310 nan 0.000 0.468 116 Y N 0.253 120.588 120.300 0.058 0.000 2.571 116 Y HA 0.821 5.367 4.550 -0.007 0.000 0.341 116 Y C -0.733 175.178 175.900 0.017 0.000 1.076 116 Y CA -0.869 57.246 58.100 0.025 0.000 1.029 116 Y CB 1.062 39.495 38.460 -0.046 0.000 1.308 116 Y HN 0.632 nan 8.280 nan 0.000 0.461 117 S N 1.208 117.004 115.700 0.160 0.000 2.542 117 S HA 0.820 5.287 4.470 -0.006 0.000 0.293 117 S C -1.067 173.644 174.600 0.185 0.000 1.089 117 S CA -0.494 57.752 58.200 0.078 0.000 0.961 117 S CB 1.973 65.196 63.200 0.038 0.000 1.062 117 S HN 1.115 nan 8.310 nan 0.000 0.483 118 T N 0.847 115.486 114.554 0.141 0.000 2.912 118 T HA 0.696 5.042 4.350 -0.006 0.000 0.299 118 T C -1.090 173.648 174.700 0.062 0.000 1.052 118 T CA -0.241 61.932 62.100 0.122 0.000 0.996 118 T CB 1.894 70.864 68.868 0.171 0.000 1.070 118 T HN 0.921 nan 8.240 nan 0.000 0.465 119 T N 1.838 116.410 114.554 0.029 0.000 2.896 119 T HA 0.784 5.130 4.350 -0.006 0.000 0.297 119 T C -1.365 173.322 174.700 -0.022 0.000 1.108 119 T CA -0.347 61.758 62.100 0.007 0.000 1.004 119 T CB 1.343 70.214 68.868 0.004 0.000 1.159 119 T HN 0.940 nan 8.240 nan 0.000 0.499 120 A N 2.405 125.204 122.820 -0.034 0.000 2.318 120 A HA 0.735 5.051 4.320 -0.006 0.000 0.324 120 A C -0.828 176.721 177.584 -0.059 0.000 1.170 120 A CA -0.538 51.460 52.037 -0.066 0.000 0.810 120 A CB 1.021 19.972 19.000 -0.082 0.000 1.198 120 A HN 0.719 nan 8.150 nan 0.000 0.484 121 V N 3.307 123.179 119.914 -0.070 0.000 2.334 121 V HA 0.383 4.500 4.120 -0.006 0.000 0.281 121 V C -0.403 175.615 176.094 -0.127 0.000 1.016 121 V CA -0.466 61.788 62.300 -0.076 0.000 0.832 121 V CB 1.137 32.925 31.823 -0.057 0.000 0.999 121 V HN 0.585 nan 8.190 nan 0.000 0.439 122 V N 5.026 124.844 119.914 -0.161 0.000 2.326 122 V HA 0.568 4.684 4.120 -0.006 0.000 0.281 122 V C 0.345 176.318 176.094 -0.203 0.000 1.015 122 V CA -0.242 61.884 62.300 -0.289 0.000 0.823 122 V CB 1.721 33.355 31.823 -0.314 0.000 1.009 122 V HN 1.019 nan 8.190 nan 0.000 0.436 123 T N 0.814 115.253 114.554 -0.191 0.000 2.924 123 T HA 0.508 4.854 4.350 -0.006 0.000 0.291 123 T C -0.497 174.145 174.700 -0.097 0.000 1.045 123 T CA -0.865 61.167 62.100 -0.113 0.000 1.015 123 T CB 2.116 70.940 68.868 -0.073 0.000 1.103 123 T HN 0.383 nan 8.240 nan 0.000 0.496 124 N N 2.829 121.493 118.700 -0.061 0.000 2.437 124 N HA 0.397 5.133 4.740 -0.006 0.000 0.259 124 N C -1.835 173.662 175.510 -0.022 0.000 0.983 124 N CA -1.407 51.620 53.050 -0.039 0.000 0.937 124 N CB 0.340 38.809 38.487 -0.030 0.000 1.122 124 N HN 0.615 nan 8.380 nan 0.000 0.499 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 125 P CB 0.000 31.706 31.700 0.009 0.000 0.726