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 1sqp_1_F DATA FIRST_RESID 6 DATA SEQUENCE VSASSRWLEK IRKWYYNAAG FNKLGLMRDD TIHENDDVKE AIRRLPENLY DATA SEQUENCE DDRVFRIKRA LDLSMRQQIL PKEQWTKYEE DKSYLEPYLK EVIRERKERE DATA SEQUENCE EWAKK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.111 176.094 0.028 0.000 1.182 6 V CA 0.000 62.314 62.300 0.024 0.000 1.235 6 V CB 0.000 31.834 31.823 0.018 0.000 1.184 7 S N 0.852 116.574 115.700 0.036 0.000 2.630 7 S HA 0.561 5.031 4.470 0.000 0.000 0.173 7 S C 1.026 175.661 174.600 0.057 0.000 1.048 7 S CA 0.528 58.754 58.200 0.043 0.000 1.172 7 S CB 0.910 64.138 63.200 0.045 0.000 1.638 7 S HN 1.396 nan 8.310 nan 0.000 0.429 8 A N 1.497 124.346 122.820 0.048 0.000 1.892 8 A HA -0.119 4.201 4.320 0.000 0.000 0.218 8 A C 2.293 179.930 177.584 0.088 0.000 1.188 8 A CA 2.504 54.574 52.037 0.055 0.000 0.631 8 A CB -1.018 17.995 19.000 0.021 0.000 0.822 8 A HN 0.908 nan 8.150 nan 0.000 0.447 9 S N -0.542 115.203 115.700 0.074 0.000 2.348 9 S HA -0.131 4.339 4.470 0.000 0.000 0.221 9 S C 1.978 176.674 174.600 0.160 0.000 1.033 9 S CA 1.560 59.827 58.200 0.112 0.000 1.010 9 S CB -0.934 62.307 63.200 0.069 0.000 0.891 9 S HN 0.413 nan 8.310 nan 0.000 0.442 10 S N 2.238 118.005 115.700 0.112 0.000 2.500 10 S HA -0.062 4.408 4.470 0.000 0.000 0.239 10 S C 1.893 176.560 174.600 0.111 0.000 0.989 10 S CA 1.260 59.522 58.200 0.103 0.000 0.951 10 S CB -0.333 62.912 63.200 0.074 0.000 0.759 10 S HN 0.813 nan 8.310 nan 0.000 0.523 11 R N -1.522 119.056 120.500 0.130 0.000 2.308 11 R HA 0.176 4.516 4.340 0.000 0.000 0.202 11 R C 1.787 178.186 176.300 0.164 0.000 0.898 11 R CA 0.030 56.205 56.100 0.126 0.000 1.046 11 R CB -0.426 29.937 30.300 0.106 0.000 1.026 11 R HN 0.399 nan 8.270 nan 0.000 0.512 12 W N 1.732 123.044 121.300 0.021 0.000 2.525 12 W HA 0.228 4.888 4.660 0.000 0.000 0.288 12 W C 1.384 177.916 176.519 0.022 0.000 1.200 12 W CA 0.721 58.075 57.345 0.015 0.000 1.349 12 W CB 0.119 29.582 29.460 0.004 0.000 1.102 12 W HN -0.071 nan 8.180 nan 0.000 0.558 13 L N 0.397 121.741 121.223 0.202 0.000 2.265 13 L HA -0.154 4.186 4.340 0.000 0.000 0.215 13 L C 2.027 178.901 176.870 0.006 0.000 1.117 13 L CA 1.396 56.281 54.840 0.076 0.000 0.782 13 L CB -0.910 41.225 42.059 0.126 0.000 0.914 13 L HN -0.039 nan 8.230 nan 0.000 0.441 14 E N 0.957 121.172 120.200 0.025 0.000 2.190 14 E HA -0.075 4.275 4.350 0.000 0.000 0.191 14 E C 2.437 178.982 176.600 -0.092 0.000 0.978 14 E CA 1.395 57.806 56.400 0.018 0.000 0.839 14 E CB 0.030 29.776 29.700 0.078 0.000 0.787 14 E HN 0.331 nan 8.360 nan 0.000 0.473 15 K N 0.456 120.776 120.400 -0.133 0.000 2.217 15 K HA 0.025 4.345 4.320 0.000 0.000 0.202 15 K C 1.945 178.397 176.600 -0.246 0.000 1.051 15 K CA 1.196 57.363 56.287 -0.199 0.000 0.952 15 K CB -0.798 nan 32.500 nan 0.000 0.736 15 K HN 0.194 nan 8.250 nan 0.000 0.453 16 I N 0.362 120.727 120.570 -0.342 0.000 2.179 16 I HA -0.251 3.919 4.170 0.000 0.000 0.242 16 I C 2.788 178.948 176.117 0.072 0.000 1.088 16 I CA 1.282 62.462 61.300 -0.200 0.000 1.357 16 I CB -0.150 37.661 38.000 -0.314 0.000 1.051 16 I HN 0.268 nan 8.210 nan 0.000 0.409 17 R N 0.668 121.151 120.500 -0.029 0.000 2.083 17 R HA -0.195 4.145 4.340 0.000 0.000 0.237 17 R C 2.404 178.599 176.300 -0.175 0.000 1.137 17 R CA 1.341 57.445 56.100 0.006 0.000 0.951 17 R CB -0.383 29.942 30.300 0.040 0.000 0.851 17 R HN 0.278 nan 8.270 nan 0.000 0.434 18 K N 0.044 120.133 120.400 -0.517 0.000 2.097 18 K HA -0.208 4.112 4.320 0.000 0.000 0.206 18 K C 1.924 178.383 176.600 -0.236 0.000 1.049 18 K CA 1.464 57.310 56.287 -0.735 0.000 0.933 18 K CB -0.194 31.906 32.500 -0.667 0.000 0.717 18 K HN 0.233 nan 8.250 nan 0.000 0.442 19 W N 0.721 121.899 121.300 -0.204 0.000 2.355 19 W HA -0.290 4.370 4.660 0.000 0.000 0.309 19 W C 2.004 178.485 176.519 -0.063 0.000 1.206 19 W CA 1.854 59.129 57.345 -0.117 0.000 1.284 19 W CB -0.853 28.527 29.460 -0.133 0.000 1.145 19 W HN 0.159 nan 8.180 nan 0.000 0.502 20 Y N -0.144 119.859 120.300 -0.495 0.000 2.114 20 Y HA -0.317 4.233 4.550 0.000 0.000 0.284 20 Y C 2.575 178.156 175.900 -0.532 0.000 1.143 20 Y CA 2.540 60.211 58.100 -0.716 0.000 1.135 20 Y CB -1.604 36.736 38.460 -0.199 0.000 0.980 20 Y HN 0.158 nan 8.280 nan 0.000 0.499 21 Y N 1.094 121.166 120.300 -0.380 0.000 2.062 21 Y HA -0.410 4.140 4.550 0.000 0.000 0.276 21 Y C 2.263 177.795 175.900 -0.613 0.000 1.189 21 Y CA 2.562 60.426 58.100 -0.393 0.000 1.130 21 Y CB -0.903 37.517 38.460 -0.066 0.000 0.959 21 Y HN 0.301 nan 8.280 nan 0.000 0.499 22 N N -0.690 117.791 118.700 -0.364 0.000 2.244 22 N HA -0.143 4.597 4.740 0.000 0.000 0.183 22 N C 1.840 176.981 175.510 -0.615 0.000 1.016 22 N CA 0.856 53.665 53.050 -0.402 0.000 0.866 22 N CB -0.292 38.074 38.487 -0.202 0.000 0.980 22 N HN 0.487 nan 8.380 nan 0.000 0.430 23 A N 0.667 122.986 122.820 -0.835 0.000 1.929 23 A HA 0.116 4.436 4.320 0.000 0.000 0.216 23 A C 2.245 179.361 177.584 -0.780 0.000 1.176 23 A CA 1.342 52.883 52.037 -0.827 0.000 0.628 23 A CB -0.706 17.603 19.000 -1.152 0.000 0.816 23 A HN 0.322 nan 8.150 nan 0.000 0.444 24 A N -1.170 121.053 122.820 -0.995 0.000 1.940 24 A HA 0.242 4.562 4.320 0.000 0.000 0.219 24 A C 2.231 179.369 177.584 -0.743 0.000 1.176 24 A CA 1.875 53.387 52.037 -0.875 0.000 0.631 24 A CB -1.292 17.105 19.000 -1.005 0.000 0.814 24 A HN 1.934 nan 8.150 nan 0.000 0.446 25 G N -1.522 106.735 108.800 -0.905 0.000 2.168 25 G HA2 -0.380 3.580 3.960 0.000 0.000 0.257 25 G HA3 -0.380 3.580 3.960 0.000 0.000 0.257 25 G C 0.570 175.112 174.900 -0.596 0.000 0.997 25 G CA 0.893 45.549 45.100 -0.739 0.000 0.708 25 G HN 1.167 nan 8.290 nan 0.000 0.520 26 F N 1.104 120.795 119.950 -0.433 0.000 2.259 26 F HA -0.011 4.516 4.527 0.000 0.000 0.298 26 F C 2.135 177.758 175.800 -0.296 0.000 1.088 26 F CA 0.882 58.690 58.000 -0.320 0.000 1.358 26 F CB -0.861 37.988 39.000 -0.251 0.000 1.040 26 F HN 0.264 nan 8.300 nan 0.000 0.505 27 N N 2.018 120.480 118.700 -0.397 0.000 2.272 27 N HA -0.239 4.501 4.740 0.000 0.000 0.185 27 N C 1.279 176.604 175.510 -0.308 0.000 1.014 27 N CA 1.487 54.421 53.050 -0.192 0.000 0.870 27 N CB -0.593 37.797 38.487 -0.162 0.000 0.975 27 N HN 0.448 nan 8.380 nan 0.000 0.433 28 K N -0.407 119.579 120.400 -0.689 0.000 2.148 28 K HA 0.047 4.367 4.320 0.000 0.000 0.204 28 K C 0.947 177.335 176.600 -0.352 0.000 1.050 28 K CA 0.635 56.295 56.287 -1.045 0.000 0.942 28 K CB 0.059 31.946 32.500 -1.021 0.000 0.724 28 K HN 0.071 nan 8.250 nan 0.000 0.446 29 L N -0.283 120.821 121.223 -0.200 0.000 2.685 29 L HA 0.204 4.544 4.340 0.000 0.000 0.233 29 L C 0.916 177.776 176.870 -0.016 0.000 1.173 29 L CA 0.602 55.394 54.840 -0.080 0.000 0.961 29 L CB 0.250 42.261 42.059 -0.081 0.000 1.217 29 L HN 0.383 nan 8.230 nan 0.000 0.478 30 G N -0.819 108.001 108.800 0.035 0.000 2.184 30 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 30 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 30 G C 0.532 175.491 174.900 0.098 0.000 0.975 30 G CA 0.357 45.511 45.100 0.090 0.000 0.642 30 G HN 0.289 nan 8.290 nan 0.000 0.536 31 L N -0.146 121.138 121.223 0.102 0.000 2.464 31 L HA 0.593 4.933 4.340 0.000 0.000 0.264 31 L C 1.208 178.207 176.870 0.214 0.000 1.199 31 L CA -0.126 54.783 54.840 0.115 0.000 0.818 31 L CB 0.749 42.855 42.059 0.077 0.000 1.102 31 L HN 0.209 nan 8.230 nan 0.000 0.473 32 M N 0.821 120.499 119.600 0.131 0.000 2.578 32 M HA 0.306 4.786 4.480 0.000 0.000 0.321 32 M C 1.011 177.245 176.300 -0.111 0.000 1.182 32 M CA -0.521 54.882 55.300 0.172 0.000 0.965 32 M CB 2.186 34.933 32.600 0.245 0.000 1.694 32 M HN 0.510 nan 8.290 nan 0.000 0.461 33 R N 0.931 121.380 120.500 -0.085 0.000 2.113 33 R HA -0.210 4.130 4.340 0.000 0.000 0.244 33 R C 0.699 176.789 176.300 -0.349 0.000 1.142 33 R CA 2.300 58.166 56.100 -0.390 0.000 0.953 33 R CB -0.115 30.208 30.300 0.038 0.000 0.860 33 R HN 0.704 nan 8.270 nan 0.000 0.438 34 D N 0.325 120.583 120.400 -0.237 0.000 2.350 34 D HA -0.097 4.543 4.640 0.000 0.000 0.216 34 D C 0.923 177.109 176.300 -0.190 0.000 0.968 34 D CA 0.797 54.619 54.000 -0.298 0.000 0.894 34 D CB -0.144 40.284 40.800 -0.621 0.000 0.909 34 D HN 0.324 nan 8.370 nan 0.000 0.520 35 D N -0.523 119.811 120.400 -0.111 0.000 2.317 35 D HA -0.074 4.566 4.640 0.000 0.000 0.211 35 D C 2.058 178.271 176.300 -0.144 0.000 0.966 35 D CA 0.874 54.839 54.000 -0.058 0.000 0.876 35 D CB -0.082 40.703 40.800 -0.025 0.000 0.927 35 D HN 0.303 nan 8.370 nan 0.000 0.519 36 T N -1.869 112.529 114.554 -0.259 0.000 3.060 36 T HA 0.146 4.497 4.350 0.000 0.000 0.249 36 T C 1.063 175.673 174.700 -0.150 0.000 1.079 36 T CA -0.445 61.504 62.100 -0.252 0.000 1.013 36 T CB 0.072 68.654 68.868 -0.476 0.000 0.975 36 T HN 0.045 nan 8.240 nan 0.000 0.518 37 I N 2.935 123.425 120.570 -0.132 0.000 2.815 37 I HA -0.010 4.160 4.170 0.000 0.000 0.291 37 I C 0.707 176.820 176.117 -0.007 0.000 1.209 37 I CA -0.336 60.927 61.300 -0.062 0.000 1.431 37 I CB 0.528 38.482 38.000 -0.076 0.000 1.351 37 I HN 0.361 nan 8.210 nan 0.000 0.585 38 H N 7.903 126.943 119.070 -0.051 0.000 2.899 38 H HA 0.075 4.631 4.556 0.000 0.000 0.303 38 H C -0.443 174.870 175.328 -0.025 0.000 1.042 38 H CA -0.243 55.784 56.048 -0.034 0.000 1.479 38 H CB 0.489 30.237 29.762 -0.024 0.000 1.493 38 H HN 0.615 nan 8.280 nan 0.000 0.534 39 E N 4.766 124.657 120.200 -0.516 0.000 2.029 39 E HA -0.043 4.307 4.350 0.000 0.000 0.276 39 E C -0.074 176.239 176.600 -0.478 0.000 1.163 39 E CA -0.361 55.818 56.400 -0.368 0.000 0.909 39 E CB 0.205 29.771 29.700 -0.224 0.000 1.046 39 E HN 0.635 nan 8.360 nan 0.000 0.406 40 N N 2.053 120.593 118.700 -0.265 0.000 2.643 40 N HA 0.103 4.843 4.740 0.000 0.000 0.305 40 N C 0.362 175.830 175.510 -0.071 0.000 1.283 40 N CA -0.458 52.512 53.050 -0.134 0.000 0.946 40 N CB 0.375 38.847 38.487 -0.024 0.000 1.149 40 N HN -0.008 nan 8.380 nan 0.000 0.600 41 D N -0.578 119.803 120.400 -0.032 0.000 2.104 41 D HA -0.140 4.500 4.640 0.000 0.000 0.194 41 D C 0.911 177.204 176.300 -0.012 0.000 0.994 41 D CA 1.299 55.288 54.000 -0.018 0.000 0.830 41 D CB -0.390 40.407 40.800 -0.005 0.000 0.959 41 D HN 0.544 nan 8.370 nan 0.000 0.452 42 D N 0.272 120.670 120.400 -0.004 0.000 2.123 42 D HA -0.116 4.524 4.640 0.000 0.000 0.196 42 D C 2.257 178.558 176.300 0.001 0.000 0.992 42 D CA 0.713 54.715 54.000 0.005 0.000 0.833 42 D CB -0.116 40.691 40.800 0.011 0.000 0.954 42 D HN 0.122 nan 8.370 nan 0.000 0.455 43 V N 1.367 121.271 119.914 -0.016 0.000 2.307 43 V HA -0.204 3.916 4.120 0.000 0.000 0.245 43 V C 2.432 178.516 176.094 -0.018 0.000 1.045 43 V CA 1.411 63.697 62.300 -0.023 0.000 1.024 43 V CB -0.383 31.407 31.823 -0.055 0.000 0.651 43 V HN 0.123 nan 8.190 nan 0.000 0.449 44 K N -0.216 120.166 120.400 -0.030 0.000 2.103 44 K HA -0.259 4.061 4.320 0.000 0.000 0.207 44 K C 2.204 178.802 176.600 -0.003 0.000 1.048 44 K CA 1.757 58.033 56.287 -0.018 0.000 0.930 44 K CB -0.113 32.370 32.500 -0.028 0.000 0.716 44 K HN 0.398 nan 8.250 nan 0.000 0.444 45 E N 0.880 121.079 120.200 -0.001 0.000 2.072 45 E HA -0.103 4.247 4.350 0.000 0.000 0.191 45 E C 1.705 178.313 176.600 0.013 0.000 0.985 45 E CA 1.463 57.866 56.400 0.005 0.000 0.801 45 E CB -0.133 29.574 29.700 0.011 0.000 0.750 45 E HN 0.258 nan 8.360 nan 0.000 0.452 46 A N 0.817 123.653 122.820 0.027 0.000 1.930 46 A HA -0.110 4.210 4.320 0.000 0.000 0.217 46 A C 2.081 179.659 177.584 -0.010 0.000 1.175 46 A CA 1.390 53.454 52.037 0.046 0.000 0.627 46 A CB -0.595 18.456 19.000 0.085 0.000 0.815 46 A HN 0.330 nan 8.150 nan 0.000 0.443 47 I N -0.087 120.494 120.570 0.019 0.000 2.264 47 I HA -0.219 3.951 4.170 0.000 0.000 0.248 47 I C 2.464 178.613 176.117 0.053 0.000 1.111 47 I CA 1.636 62.975 61.300 0.066 0.000 1.382 47 I CB -1.324 36.736 38.000 0.099 0.000 1.060 47 I HN 0.432 nan 8.210 nan 0.000 0.418 48 R N 1.137 121.635 120.500 -0.002 0.000 2.081 48 R HA -0.128 4.212 4.340 0.000 0.000 0.235 48 R C 2.268 178.512 176.300 -0.094 0.000 1.131 48 R CA 1.289 57.357 56.100 -0.055 0.000 0.960 48 R CB -0.034 30.241 30.300 -0.041 0.000 0.856 48 R HN 0.251 nan 8.270 nan 0.000 0.436 49 R N 0.016 120.458 120.500 -0.096 0.000 2.307 49 R HA 0.114 4.454 4.340 0.000 0.000 0.199 49 R C 0.326 176.437 176.300 -0.315 0.000 1.000 49 R CA 0.035 56.059 56.100 -0.127 0.000 1.023 49 R CB -0.007 30.284 30.300 -0.014 0.000 0.908 49 R HN 0.131 nan 8.270 nan 0.000 0.473 50 L N 2.582 123.581 121.223 -0.373 0.000 2.461 50 L HA 0.137 4.477 4.340 0.000 0.000 0.272 50 L C -1.704 175.053 176.870 -0.187 0.000 1.197 50 L CA -1.803 52.764 54.840 -0.454 0.000 0.836 50 L CB 0.040 41.985 42.059 -0.190 0.000 1.105 50 L HN -0.049 nan 8.230 nan 0.000 0.477 51 P HA 0.057 nan 4.420 nan 0.000 0.274 51 P C 0.176 177.480 177.300 0.006 0.000 1.246 51 P CA -0.421 62.665 63.100 -0.023 0.000 0.795 51 P CB 0.922 32.641 31.700 0.032 0.000 1.006 52 E N 1.524 121.728 120.200 0.006 0.000 2.070 52 E HA -0.280 4.070 4.350 0.000 0.000 0.197 52 E C 1.757 178.391 176.600 0.058 0.000 1.004 52 E CA 2.234 58.652 56.400 0.030 0.000 0.805 52 E CB -0.482 29.222 29.700 0.006 0.000 0.744 52 E HN 0.496 nan 8.360 nan 0.000 0.451 53 N N 0.646 119.360 118.700 0.023 0.000 2.069 53 N HA -0.223 4.517 4.740 0.000 0.000 0.191 53 N C 2.029 177.523 175.510 -0.025 0.000 1.031 53 N CA 1.840 54.891 53.050 0.002 0.000 0.852 53 N CB -0.809 37.677 38.487 -0.003 0.000 1.018 53 N HN 0.312 nan 8.380 nan 0.000 0.423 54 L N -0.890 120.311 121.223 -0.036 0.000 2.044 54 L HA -0.106 4.234 4.340 0.000 0.000 0.205 54 L C 2.661 179.439 176.870 -0.154 0.000 1.075 54 L CA 1.292 56.050 54.840 -0.137 0.000 0.747 54 L CB -0.696 41.302 42.059 -0.102 0.000 0.903 54 L HN 0.066 nan 8.230 nan 0.000 0.435 55 Y N 1.336 121.559 120.300 -0.128 0.000 2.128 55 Y HA -0.339 4.211 4.550 0.000 0.000 0.284 55 Y C 2.346 178.208 175.900 -0.064 0.000 1.154 55 Y CA 1.954 60.001 58.100 -0.088 0.000 1.149 55 Y CB -0.243 38.174 38.460 -0.071 0.000 0.976 55 Y HN 0.233 nan 8.280 nan 0.000 0.505 56 D N 0.161 120.596 120.400 0.057 0.000 2.104 56 D HA -0.189 4.451 4.640 0.000 0.000 0.194 56 D C 1.768 178.027 176.300 -0.068 0.000 0.994 56 D CA 1.725 55.728 54.000 0.005 0.000 0.830 56 D CB -0.461 40.372 40.800 0.055 0.000 0.959 56 D HN 0.454 nan 8.370 nan 0.000 0.452 57 D N 0.282 120.631 120.400 -0.085 0.000 2.123 57 D HA -0.150 4.490 4.640 0.000 0.000 0.196 57 D C 2.041 178.283 176.300 -0.097 0.000 0.992 57 D CA 0.569 54.526 54.000 -0.070 0.000 0.833 57 D CB -0.212 40.515 40.800 -0.122 0.000 0.954 57 D HN 0.207 nan 8.370 nan 0.000 0.455 58 R N 0.776 121.137 120.500 -0.232 0.000 2.080 58 R HA -0.135 4.205 4.340 0.000 0.000 0.236 58 R C 2.232 178.417 176.300 -0.190 0.000 1.137 58 R CA 1.249 57.213 56.100 -0.227 0.000 0.943 58 R CB -0.397 29.744 30.300 -0.267 0.000 0.846 58 R HN 0.011 nan 8.270 nan 0.000 0.431 59 V N 0.854 120.599 119.914 -0.281 0.000 2.324 59 V HA -0.264 3.856 4.120 0.000 0.000 0.250 59 V C 2.092 178.153 176.094 -0.055 0.000 1.060 59 V CA 2.003 64.180 62.300 -0.205 0.000 1.042 59 V CB -0.683 31.003 31.823 -0.227 0.000 0.650 59 V HN 0.343 nan 8.190 nan 0.000 0.450 60 F N 0.881 120.754 119.950 -0.128 0.000 2.186 60 F HA -0.085 4.442 4.527 0.000 0.000 0.299 60 F C 2.525 178.290 175.800 -0.059 0.000 1.090 60 F CA 1.518 59.472 58.000 -0.077 0.000 1.307 60 F CB -0.300 38.663 39.000 -0.061 0.000 1.019 60 F HN -0.035 nan 8.300 nan 0.000 0.489 61 R N 0.087 120.505 120.500 -0.137 0.000 2.066 61 R HA -0.123 4.217 4.340 0.000 0.000 0.232 61 R C 2.301 178.470 176.300 -0.219 0.000 1.131 61 R CA 1.944 57.933 56.100 -0.185 0.000 0.955 61 R CB -0.591 29.679 30.300 -0.050 0.000 0.851 61 R HN 0.335 nan 8.270 nan 0.000 0.432 62 I N 0.810 121.280 120.570 -0.167 0.000 2.226 62 I HA -0.293 3.877 4.170 0.000 0.000 0.245 62 I C 2.546 178.561 176.117 -0.171 0.000 1.100 62 I CA 1.271 62.486 61.300 -0.142 0.000 1.374 62 I CB -0.193 37.740 38.000 -0.111 0.000 1.057 62 I HN 0.122 nan 8.210 nan 0.000 0.413 63 K N 1.107 121.376 120.400 -0.218 0.000 2.002 63 K HA -0.231 4.089 4.320 0.000 0.000 0.209 63 K C 2.396 178.825 176.600 -0.284 0.000 1.048 63 K CA 1.495 57.653 56.287 -0.216 0.000 0.930 63 K CB -0.128 32.268 32.500 -0.174 0.000 0.714 63 K HN 0.087 nan 8.250 nan 0.000 0.438 64 R N 0.067 120.271 120.500 -0.492 0.000 2.081 64 R HA -0.134 4.206 4.340 0.000 0.000 0.235 64 R C 2.088 178.258 176.300 -0.218 0.000 1.131 64 R CA 1.427 57.271 56.100 -0.426 0.000 0.960 64 R CB -0.321 29.598 30.300 -0.635 0.000 0.856 64 R HN 0.291 nan 8.270 nan 0.000 0.436 65 A N 1.161 123.868 122.820 -0.187 0.000 1.877 65 A HA -0.133 4.187 4.320 0.000 0.000 0.216 65 A C 2.195 179.723 177.584 -0.095 0.000 1.186 65 A CA 1.336 53.305 52.037 -0.115 0.000 0.620 65 A CB -0.584 18.358 19.000 -0.097 0.000 0.822 65 A HN 0.358 nan 8.150 nan 0.000 0.443 66 L N -0.652 120.511 121.223 -0.099 0.000 2.201 66 L HA -0.160 4.180 4.340 0.000 0.000 0.212 66 L C 2.271 179.102 176.870 -0.066 0.000 1.105 66 L CA 1.503 56.299 54.840 -0.074 0.000 0.775 66 L CB -0.551 41.468 42.059 -0.067 0.000 0.913 66 L HN 0.518 nan 8.230 nan 0.000 0.440 67 D N 0.436 120.787 120.400 -0.081 0.000 2.077 67 D HA -0.179 4.461 4.640 0.000 0.000 0.196 67 D C 2.249 178.520 176.300 -0.048 0.000 0.986 67 D CA 1.326 55.288 54.000 -0.063 0.000 0.829 67 D CB 0.018 40.771 40.800 -0.077 0.000 0.983 67 D HN 0.140 nan 8.370 nan 0.000 0.453 68 L N 0.068 121.258 121.223 -0.055 0.000 2.017 68 L HA -0.153 4.187 4.340 0.000 0.000 0.208 68 L C 2.648 179.495 176.870 -0.037 0.000 1.073 68 L CA 1.355 56.172 54.840 -0.038 0.000 0.745 68 L CB -0.836 41.201 42.059 -0.036 0.000 0.894 68 L HN 0.096 nan 8.230 nan 0.000 0.432 69 S N -0.363 115.310 115.700 -0.046 0.000 2.402 69 S HA -0.271 4.199 4.470 0.000 0.000 0.233 69 S C 1.988 176.567 174.600 -0.034 0.000 1.030 69 S CA 1.718 59.892 58.200 -0.043 0.000 1.003 69 S CB -0.205 62.966 63.200 -0.047 0.000 0.813 69 S HN 0.405 nan 8.310 nan 0.000 0.477 70 M N 1.550 121.131 119.600 -0.032 0.000 2.115 70 M HA -0.057 4.423 4.480 0.000 0.000 0.261 70 M C 2.021 178.310 176.300 -0.019 0.000 1.079 70 M CA 1.632 56.918 55.300 -0.024 0.000 1.143 70 M CB -0.407 32.179 32.600 -0.023 0.000 1.332 70 M HN 0.361 nan 8.290 nan 0.000 0.421 71 R N 0.431 120.921 120.500 -0.017 0.000 2.377 71 R HA -0.027 4.313 4.340 0.000 0.000 0.207 71 R C 0.114 176.408 176.300 -0.011 0.000 1.075 71 R CA 0.426 56.520 56.100 -0.011 0.000 1.035 71 R CB -0.591 29.705 30.300 -0.007 0.000 0.857 71 R HN 0.493 nan 8.270 nan 0.000 0.475 72 Q N 0.595 120.385 119.800 -0.017 0.000 2.468 72 Q HA -0.166 4.174 4.340 0.000 0.000 0.289 72 Q C -0.789 175.202 176.000 -0.015 0.000 1.299 72 Q CA 1.327 57.119 55.803 -0.019 0.000 0.838 72 Q CB -1.213 27.515 28.738 -0.016 0.000 1.195 72 Q HN 0.663 nan 8.270 nan 0.000 0.456 73 Q N -0.156 119.636 119.800 -0.013 0.000 2.418 73 Q HA 0.841 5.181 4.340 0.000 0.000 0.276 73 Q C 0.766 176.762 176.000 -0.007 0.000 1.081 73 Q CA -0.840 54.962 55.803 -0.000 0.000 0.864 73 Q CB 1.807 30.552 28.738 0.012 0.000 1.384 73 Q HN 0.363 nan 8.270 nan 0.000 0.467 74 I N -2.878 117.706 120.570 0.024 0.000 3.206 74 I HA 0.519 4.689 4.170 0.000 0.000 0.313 74 I C -0.668 175.526 176.117 0.129 0.000 1.103 74 I CA -1.345 59.978 61.300 0.038 0.000 0.985 74 I CB 1.214 39.217 38.000 0.006 0.000 1.240 74 I HN 0.365 nan 8.210 nan 0.000 0.464 75 L N 1.899 123.248 121.223 0.209 0.000 2.453 75 L HA 0.432 4.772 4.340 0.000 0.000 0.261 75 L C -2.029 175.047 176.870 0.343 0.000 1.179 75 L CA -1.526 53.472 54.840 0.263 0.000 0.813 75 L CB -0.059 42.172 42.059 0.286 0.000 1.110 75 L HN 0.381 nan 8.230 nan 0.000 0.466 76 P HA -0.090 nan 4.420 nan 0.000 0.267 76 P C 0.219 177.316 177.300 -0.339 0.000 1.195 76 P CA 0.147 63.231 63.100 -0.026 0.000 0.773 76 P CB 0.469 32.143 31.700 -0.043 0.000 0.837 77 K N 2.472 122.460 120.400 -0.686 0.000 2.103 77 K HA -0.194 4.126 4.320 0.000 0.000 0.207 77 K C 1.639 177.631 176.600 -1.014 0.000 1.048 77 K CA 1.517 56.862 56.287 -1.570 0.000 0.930 77 K CB 0.008 31.856 32.500 -1.087 0.000 0.716 77 K HN 0.526 nan 8.250 nan 0.000 0.444 78 E N 0.139 120.052 120.200 -0.479 0.000 2.204 78 E HA -0.217 4.133 4.350 0.000 0.000 0.194 78 E C 1.211 177.735 176.600 -0.126 0.000 0.989 78 E CA 1.171 57.427 56.400 -0.239 0.000 0.824 78 E CB -0.223 29.390 29.700 -0.145 0.000 0.756 78 E HN 0.443 nan 8.360 nan 0.000 0.477 79 Q N -0.207 119.533 119.800 -0.100 0.000 2.320 79 Q HA 0.059 4.399 4.340 0.000 0.000 0.201 79 Q C -0.340 175.790 176.000 0.217 0.000 0.910 79 Q CA -0.349 55.486 55.803 0.054 0.000 0.946 79 Q CB 0.182 28.961 28.738 0.068 0.000 1.062 79 Q HN 0.185 nan 8.270 nan 0.000 0.503 80 W N 1.760 123.081 121.300 0.036 0.000 2.126 80 W HA 0.093 4.753 4.660 0.000 0.000 0.346 80 W C 0.516 177.084 176.519 0.081 0.000 1.279 80 W CA -0.831 56.541 57.345 0.045 0.000 1.259 80 W CB -0.095 29.381 29.460 0.027 0.000 1.133 80 W HN -0.165 nan 8.180 nan 0.000 0.592 81 T N 2.855 117.625 114.554 0.359 0.000 2.814 81 T HA 0.210 4.560 4.350 0.000 0.000 0.297 81 T C 0.189 175.102 174.700 0.356 0.000 0.956 81 T CA -0.667 61.620 62.100 0.312 0.000 1.123 81 T CB 0.605 69.677 68.868 0.340 0.000 0.902 81 T HN 0.024 nan 8.240 nan 0.000 0.528 82 K N 1.951 122.494 120.400 0.239 0.000 2.174 82 K HA 0.122 4.442 4.320 0.000 0.000 0.275 82 K C 0.671 177.301 176.600 0.051 0.000 1.015 82 K CA -0.603 55.792 56.287 0.179 0.000 0.933 82 K CB 0.912 33.480 32.500 0.113 0.000 1.025 82 K HN 0.664 nan 8.250 nan 0.000 0.463 83 Y N 2.954 123.093 120.300 -0.269 0.000 2.193 83 Y HA -0.290 4.260 4.550 0.000 0.000 0.285 83 Y C 1.318 177.005 175.900 -0.356 0.000 1.166 83 Y CA 2.011 59.656 58.100 -0.759 0.000 1.181 83 Y CB 0.197 38.228 38.460 -0.714 0.000 0.976 83 Y HN 0.676 nan 8.280 nan 0.000 0.520 84 E N 0.358 120.446 120.200 -0.187 0.000 2.072 84 E HA -0.136 4.214 4.350 0.000 0.000 0.190 84 E C 1.698 178.216 176.600 -0.137 0.000 0.982 84 E CA 1.598 57.898 56.400 -0.168 0.000 0.803 84 E CB -0.181 29.510 29.700 -0.015 0.000 0.755 84 E HN 0.583 nan 8.360 nan 0.000 0.453 85 E N 0.640 120.803 120.200 -0.062 0.000 2.494 85 E HA -0.030 4.320 4.350 0.000 0.000 0.193 85 E C -0.400 176.209 176.600 0.014 0.000 1.074 85 E CA -0.073 56.324 56.400 -0.005 0.000 0.867 85 E CB 0.061 29.786 29.700 0.042 0.000 0.924 85 E HN 0.140 nan 8.360 nan 0.000 0.502 86 D N 1.822 122.196 120.400 -0.044 0.000 2.383 86 D HA -0.003 4.637 4.640 0.000 0.000 0.245 86 D C -0.503 175.814 176.300 0.029 0.000 1.263 86 D CA -0.064 53.954 54.000 0.031 0.000 0.936 86 D CB 0.359 41.168 40.800 0.015 0.000 1.053 86 D HN -0.308 nan 8.370 nan 0.000 0.507 87 K N 2.058 122.521 120.400 0.104 0.000 2.349 87 K HA 0.033 4.353 4.320 0.000 0.000 0.289 87 K C 0.358 177.051 176.600 0.155 0.000 1.064 87 K CA -0.067 56.298 56.287 0.130 0.000 0.947 87 K CB 1.294 33.898 32.500 0.174 0.000 1.007 87 K HN 0.209 nan 8.250 nan 0.000 0.478 88 S N 4.049 119.783 115.700 0.057 0.000 3.033 88 S HA -0.029 4.441 4.470 0.000 0.000 0.258 88 S C 1.381 175.944 174.600 -0.062 0.000 1.207 88 S CA -0.387 57.794 58.200 -0.031 0.000 1.248 88 S CB -0.581 62.597 63.200 -0.037 0.000 0.932 88 S HN 0.513 nan 8.310 nan 0.000 0.472 89 Y N -0.429 119.908 120.300 0.062 0.000 2.298 89 Y HA -0.094 4.456 4.550 0.000 0.000 0.287 89 Y C 1.498 177.520 175.900 0.204 0.000 1.164 89 Y CA 1.095 59.264 58.100 0.114 0.000 1.229 89 Y CB -0.350 38.172 38.460 0.104 0.000 0.977 89 Y HN 0.424 nan 8.280 nan 0.000 0.538 90 L N -0.034 120.941 121.223 -0.414 0.000 2.202 90 L HA -0.062 4.278 4.340 0.000 0.000 0.205 90 L C 2.463 179.351 176.870 0.030 0.000 1.083 90 L CA 0.976 55.753 54.840 -0.104 0.000 0.790 90 L CB -0.330 41.535 42.059 -0.322 0.000 0.942 90 L HN 0.317 nan 8.230 nan 0.000 0.452 91 E N 0.346 120.506 120.200 -0.067 0.000 2.086 91 E HA -0.260 4.090 4.350 0.000 0.000 0.205 91 E C -0.717 175.859 176.600 -0.039 0.000 1.027 91 E CA 2.091 58.464 56.400 -0.045 0.000 0.830 91 E CB -0.750 28.918 29.700 -0.054 0.000 0.751 91 E HN 0.439 nan 8.360 nan 0.000 0.456 92 P HA -0.166 nan 4.420 nan 0.000 0.218 92 P C 0.905 178.090 177.300 -0.191 0.000 1.149 92 P CA 1.423 64.418 63.100 -0.176 0.000 0.817 92 P CB -0.199 31.329 31.700 -0.287 0.000 0.785 93 Y N -0.223 120.079 120.300 0.003 0.000 2.163 93 Y HA -0.097 4.453 4.550 0.000 0.000 0.288 93 Y C 2.592 178.492 175.900 -0.000 0.000 1.136 93 Y CA 0.847 58.953 58.100 0.010 0.000 1.147 93 Y CB -1.426 37.051 38.460 0.029 0.000 0.987 93 Y HN -0.142 nan 8.280 nan 0.000 0.509 94 L N 0.417 121.719 121.223 0.132 0.000 2.156 94 L HA -0.106 4.234 4.340 0.000 0.000 0.208 94 L C 2.257 179.146 176.870 0.032 0.000 1.095 94 L CA 1.662 56.541 54.840 0.064 0.000 0.770 94 L CB -0.523 41.555 42.059 0.032 0.000 0.914 94 L HN 0.043 nan 8.230 nan 0.000 0.439 95 K N -0.685 119.722 120.400 0.011 0.000 2.063 95 K HA -0.247 4.073 4.320 0.000 0.000 0.208 95 K C 2.055 178.658 176.600 0.004 0.000 1.048 95 K CA 1.595 57.881 56.287 -0.002 0.000 0.928 95 K CB 0.021 32.508 32.500 -0.021 0.000 0.713 95 K HN 0.221 nan 8.250 nan 0.000 0.442 96 E N 0.200 120.403 120.200 0.006 0.000 2.152 96 E HA -0.089 4.261 4.350 0.000 0.000 0.192 96 E C 1.698 178.314 176.600 0.026 0.000 0.983 96 E CA 0.729 57.136 56.400 0.011 0.000 0.818 96 E CB 0.068 29.772 29.700 0.007 0.000 0.758 96 E HN 0.070 nan 8.360 nan 0.000 0.467 97 V N 0.335 120.272 119.914 0.039 0.000 2.453 97 V HA -0.161 3.959 4.120 0.000 0.000 0.247 97 V C 2.241 178.351 176.094 0.027 0.000 1.048 97 V CA 1.403 63.725 62.300 0.036 0.000 1.049 97 V CB -0.318 31.532 31.823 0.044 0.000 0.672 97 V HN 0.255 nan 8.190 nan 0.000 0.457 98 I N -0.296 120.288 120.570 0.024 0.000 2.353 98 I HA -0.161 4.009 4.170 0.000 0.000 0.248 98 I C 2.698 178.829 176.117 0.023 0.000 1.119 98 I CA 1.253 62.566 61.300 0.022 0.000 1.417 98 I CB -0.420 37.591 38.000 0.018 0.000 1.078 98 I HN 0.179 nan 8.210 nan 0.000 0.421 99 R N 1.281 121.793 120.500 0.021 0.000 2.115 99 R HA -0.156 4.184 4.340 0.000 0.000 0.230 99 R C 1.882 178.199 176.300 0.027 0.000 1.111 99 R CA 1.524 57.637 56.100 0.022 0.000 0.976 99 R CB -0.061 30.248 30.300 0.015 0.000 0.870 99 R HN 0.421 nan 8.270 nan 0.000 0.445 100 E N -0.087 120.128 120.200 0.024 0.000 2.072 100 E HA -0.135 4.215 4.350 0.000 0.000 0.190 100 E C 2.187 178.802 176.600 0.026 0.000 0.982 100 E CA 0.675 57.088 56.400 0.021 0.000 0.803 100 E CB -0.043 29.665 29.700 0.014 0.000 0.755 100 E HN 0.224 nan 8.360 nan 0.000 0.453 101 R N 0.963 121.480 120.500 0.027 0.000 2.096 101 R HA -0.122 4.218 4.340 0.000 0.000 0.235 101 R C 1.988 178.314 176.300 0.043 0.000 1.127 101 R CA 1.151 57.269 56.100 0.031 0.000 0.968 101 R CB 0.148 30.464 30.300 0.026 0.000 0.861 101 R HN -0.034 nan 8.270 nan 0.000 0.440 102 K N 0.226 120.652 120.400 0.043 0.000 2.148 102 K HA -0.176 4.144 4.320 0.000 0.000 0.204 102 K C 1.863 178.509 176.600 0.076 0.000 1.050 102 K CA 1.136 57.454 56.287 0.051 0.000 0.942 102 K CB -0.039 32.485 32.500 0.040 0.000 0.724 102 K HN 0.356 nan 8.250 nan 0.000 0.446 103 E N 1.233 121.486 120.200 0.087 0.000 2.110 103 E HA -0.168 4.182 4.350 0.000 0.000 0.193 103 E C 2.000 178.718 176.600 0.196 0.000 0.988 103 E CA 0.978 57.465 56.400 0.144 0.000 0.804 103 E CB 0.184 29.949 29.700 0.108 0.000 0.745 103 E HN 0.173 nan 8.360 nan 0.000 0.458 104 R N 0.295 120.865 120.500 0.118 0.000 2.070 104 R HA -0.131 4.209 4.340 0.000 0.000 0.233 104 R C 2.366 178.755 176.300 0.148 0.000 1.137 104 R CA 1.719 57.892 56.100 0.121 0.000 0.945 104 R CB -0.213 30.121 30.300 0.058 0.000 0.845 104 R HN 0.227 nan 8.270 nan 0.000 0.430 105 E N 0.018 120.279 120.200 0.101 0.000 2.204 105 E HA -0.204 4.146 4.350 0.000 0.000 0.195 105 E C 1.742 178.389 176.600 0.079 0.000 0.990 105 E CA 0.990 57.437 56.400 0.079 0.000 0.821 105 E CB 0.134 29.866 29.700 0.053 0.000 0.750 105 E HN 0.177 nan 8.360 nan 0.000 0.477 106 E N -0.656 119.605 120.200 0.101 0.000 2.112 106 E HA -0.114 4.236 4.350 0.000 0.000 0.190 106 E C 1.224 177.842 176.600 0.030 0.000 0.979 106 E CA 0.761 57.196 56.400 0.059 0.000 0.814 106 E CB -0.144 29.598 29.700 0.069 0.000 0.762 106 E HN 0.305 nan 8.360 nan 0.000 0.460 107 W N 0.587 121.888 121.300 0.003 0.000 2.388 107 W HA 0.031 4.691 4.660 0.000 0.000 0.294 107 W C 2.158 178.679 176.519 0.002 0.000 1.212 107 W CA 1.493 58.839 57.345 0.002 0.000 1.271 107 W CB -0.327 29.134 29.460 0.002 0.000 1.126 107 W HN 0.089 nan 8.180 nan 0.000 0.535 108 A N -0.324 122.609 122.820 0.189 0.000 2.121 108 A HA -0.154 4.166 4.320 0.000 0.000 0.218 108 A C 1.839 179.448 177.584 0.041 0.000 1.154 108 A CA 1.385 53.488 52.037 0.110 0.000 0.679 108 A CB -0.441 18.614 19.000 0.090 0.000 0.795 108 A HN 0.309 nan 8.150 nan 0.000 0.458 109 K N 0.322 120.723 120.400 0.002 0.000 2.186 109 K HA -0.019 4.301 4.320 0.000 0.000 0.202 109 K C 0.828 177.391 176.600 -0.061 0.000 1.052 109 K CA 0.725 56.995 56.287 -0.028 0.000 0.965 109 K CB 0.022 32.499 32.500 -0.037 0.000 0.746 109 K HN 0.638 nan 8.250 nan 0.000 0.457 110 K N 0.000 120.330 120.400 -0.117 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.196 56.287 -0.152 0.000 0.838 110 K CB 0.000 32.327 32.500 -0.288 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543