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 3ciq_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDR 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 0.000 176.321 176.300 0.035 0.000 1.140 0 M CA 0.000 55.392 55.300 0.154 0.000 0.988 0 M CB 0.000 32.664 32.600 0.106 0.000 1.302 1 I N -1.287 119.246 120.570 -0.061 0.000 3.145 1 I HA 0.611 4.774 4.170 -0.012 0.000 0.313 1 I C -1.013 175.057 176.117 -0.079 0.000 1.122 1 I CA -0.499 60.703 61.300 -0.164 0.000 0.987 1 I CB 2.362 40.152 38.000 -0.350 0.000 1.236 1 I HN 0.097 nan 8.210 nan 0.000 0.453 2 Q N 3.816 123.594 119.800 -0.036 0.000 2.558 2 Q HA 0.437 4.770 4.340 -0.012 0.000 0.252 2 Q C -1.284 174.768 176.000 0.087 0.000 1.015 2 Q CA -0.689 55.172 55.803 0.096 0.000 0.720 2 Q CB 1.124 29.913 28.738 0.087 0.000 1.215 2 Q HN 0.714 nan 8.270 nan 0.000 0.500 3 R N 1.164 121.753 120.500 0.148 0.000 2.732 3 R HA 0.416 4.749 4.340 -0.012 0.000 0.278 3 R C -0.508 175.888 176.300 0.160 0.000 0.976 3 R CA -0.328 55.866 56.100 0.157 0.000 0.963 3 R CB 1.963 32.387 30.300 0.206 0.000 1.150 3 R HN 0.487 nan 8.270 nan 0.000 0.478 4 T N 3.633 118.245 114.554 0.097 0.000 2.916 4 T HA 0.194 4.536 4.350 -0.012 0.000 0.303 4 T C -2.001 172.702 174.700 0.004 0.000 1.025 4 T CA -1.197 60.930 62.100 0.044 0.000 1.142 4 T CB 0.574 69.472 68.868 0.050 0.000 0.947 4 T HN 0.396 nan 8.240 nan 0.000 0.544 5 P HA 0.238 nan 4.420 nan 0.000 0.269 5 P C -0.895 176.380 177.300 -0.042 0.000 1.215 5 P CA -0.332 62.706 63.100 -0.105 0.000 0.780 5 P CB 0.559 32.199 31.700 -0.100 0.000 0.898 6 K N 2.012 122.378 120.400 -0.056 0.000 2.244 6 K HA 0.546 4.859 4.320 -0.012 0.000 0.260 6 K C -0.792 175.836 176.600 0.047 0.000 0.951 6 K CA -0.743 55.547 56.287 0.005 0.000 0.826 6 K CB 0.694 33.200 32.500 0.009 0.000 1.108 6 K HN 0.391 nan 8.250 nan 0.000 0.433 7 I N 3.569 124.187 120.570 0.079 0.000 2.474 7 I HA 0.252 4.415 4.170 -0.012 0.000 0.294 7 I C -0.624 175.588 176.117 0.158 0.000 1.005 7 I CA -0.978 60.391 61.300 0.114 0.000 1.113 7 I CB 1.962 40.011 38.000 0.081 0.000 1.289 7 I HN 0.421 nan 8.210 nan 0.000 0.436 8 Q N 5.835 125.768 119.800 0.221 0.000 2.325 8 Q HA 0.537 4.870 4.340 -0.012 0.000 0.270 8 Q C -1.076 175.043 176.000 0.199 0.000 1.020 8 Q CA -0.720 55.237 55.803 0.256 0.000 0.785 8 Q CB 2.830 31.779 28.738 0.351 0.000 1.259 8 Q HN 0.379 nan 8.270 nan 0.000 0.452 9 V N 4.573 124.616 119.914 0.215 0.000 2.378 9 V HA 0.597 4.710 4.120 -0.012 0.000 0.288 9 V C -0.919 175.361 176.094 0.310 0.000 1.016 9 V CA -0.781 61.603 62.300 0.140 0.000 0.840 9 V CB 0.213 32.141 31.823 0.175 0.000 0.994 9 V HN 0.738 nan 8.190 nan 0.000 0.431 10 Y N 1.881 122.270 120.300 0.147 0.000 2.638 10 Y HA 0.810 5.353 4.550 -0.012 0.000 0.335 10 Y C -0.101 175.816 175.900 0.029 0.000 1.155 10 Y CA -1.219 57.000 58.100 0.199 0.000 1.046 10 Y CB 1.303 39.861 38.460 0.163 0.000 1.303 10 Y HN 0.507 nan 8.280 nan 0.000 0.460 11 S N 0.783 116.686 115.700 0.340 0.000 2.585 11 S HA 0.361 4.824 4.470 -0.012 0.000 0.277 11 S C 0.796 175.567 174.600 0.286 0.000 1.241 11 S CA -0.586 57.737 58.200 0.205 0.000 1.041 11 S CB 1.976 65.367 63.200 0.319 0.000 0.987 11 S HN 0.946 nan 8.310 nan 0.000 0.512 12 R N 1.230 121.844 120.500 0.190 0.000 2.091 12 R HA 0.075 4.407 4.340 -0.012 0.000 0.238 12 R C -0.559 175.584 176.300 -0.262 0.000 1.136 12 R CA 1.499 57.587 56.100 -0.020 0.000 0.959 12 R CB -0.356 29.944 30.300 0.000 0.000 0.856 12 R HN 0.704 nan 8.270 nan 0.000 0.437 13 F N -0.160 119.892 119.950 0.169 0.000 2.579 13 F HA 0.464 4.985 4.527 -0.011 0.000 0.324 13 F C -1.911 173.982 175.800 0.155 0.000 1.058 13 F CA -3.001 55.075 58.000 0.126 0.000 0.944 13 F CB 1.700 40.754 39.000 0.091 0.000 1.245 13 F HN -0.076 nan 8.300 nan 0.000 0.477 14 P HA 0.062 nan 4.420 nan 0.000 0.263 14 P C -0.840 176.612 177.300 0.252 0.000 1.195 14 P CA -0.031 63.222 63.100 0.256 0.000 0.762 14 P CB 0.378 32.187 31.700 0.181 0.000 0.799 15 A N 3.536 126.540 122.820 0.307 0.000 2.520 15 A HA 0.084 4.397 4.320 -0.012 0.000 0.245 15 A C 0.428 178.119 177.584 0.178 0.000 1.072 15 A CA 0.188 52.410 52.037 0.308 0.000 0.761 15 A CB -0.377 18.950 19.000 0.546 0.000 1.004 15 A HN 0.635 nan 8.150 nan 0.000 0.499 16 E N 3.039 123.306 120.200 0.111 0.000 2.316 16 E HA 0.151 4.494 4.350 -0.012 0.000 0.254 16 E C -0.986 175.639 176.600 0.040 0.000 0.902 16 E CA -0.794 55.644 56.400 0.063 0.000 0.801 16 E CB 0.483 30.202 29.700 0.032 0.000 1.270 16 E HN 0.752 nan 8.360 nan 0.000 0.414 17 N N 2.328 121.065 118.700 0.061 0.000 2.294 17 N HA 0.007 4.740 4.740 -0.012 0.000 0.263 17 N C 0.919 176.442 175.510 0.021 0.000 1.281 17 N CA 1.776 54.860 53.050 0.056 0.000 0.846 17 N CB 1.006 39.533 38.487 0.067 0.000 1.061 17 N HN 0.918 nan 8.380 nan 0.000 0.478 18 G N 1.662 110.464 108.800 0.004 0.000 2.284 18 G HA2 -0.246 3.707 3.960 -0.012 0.000 0.216 18 G HA3 -0.246 3.707 3.960 -0.012 0.000 0.216 18 G C 0.080 174.953 174.900 -0.044 0.000 1.009 18 G CA -0.208 44.885 45.100 -0.012 0.000 0.625 18 G HN 0.530 nan 8.290 nan 0.000 0.501 19 K N 1.030 121.391 120.400 -0.064 0.000 2.123 19 K HA 0.611 4.924 4.320 -0.012 0.000 0.259 19 K C 0.193 176.701 176.600 -0.154 0.000 0.960 19 K CA -0.143 56.090 56.287 -0.090 0.000 0.872 19 K CB 1.747 34.201 32.500 -0.076 0.000 1.079 19 K HN 0.141 nan 8.250 nan 0.000 0.440 20 S N 1.683 117.293 115.700 -0.149 0.000 2.572 20 S HA 0.093 4.556 4.470 -0.012 0.000 0.279 20 S C -0.257 174.228 174.600 -0.192 0.000 1.341 20 S CA -0.098 57.983 58.200 -0.198 0.000 1.043 20 S CB 0.147 63.268 63.200 -0.133 0.000 0.887 20 S HN 0.631 nan 8.310 nan 0.000 0.516 21 N N 1.221 119.742 118.700 -0.299 0.000 3.277 21 N HA 0.484 5.217 4.740 -0.012 0.000 0.278 21 N C -2.103 173.362 175.510 -0.075 0.000 1.544 21 N CA -0.514 52.472 53.050 -0.107 0.000 0.869 21 N CB 0.792 39.121 38.487 -0.262 0.000 1.584 21 N HN 0.491 nan 8.380 nan 0.000 0.564 22 F N 0.621 120.686 119.950 0.191 0.000 2.551 22 F HA 0.557 5.076 4.527 -0.013 0.000 0.316 22 F C -0.172 175.775 175.800 0.246 0.000 1.089 22 F CA -0.749 57.407 58.000 0.260 0.000 0.915 22 F CB 1.636 40.723 39.000 0.145 0.000 1.186 22 F HN 0.216 nan 8.300 nan 0.000 0.456 23 L N 4.291 125.609 121.223 0.158 0.000 2.296 23 L HA 0.528 4.861 4.340 -0.012 0.000 0.286 23 L C -0.905 175.867 176.870 -0.164 0.000 1.023 23 L CA -0.310 54.323 54.840 -0.345 0.000 0.812 23 L CB 0.656 42.044 42.059 -1.119 0.000 1.223 23 L HN 0.444 nan 8.230 nan 0.000 0.421 24 N N 3.550 122.088 118.700 -0.270 0.000 2.430 24 N HA 0.381 5.114 4.740 -0.012 0.000 0.292 24 N C -1.337 174.006 175.510 -0.278 0.000 1.051 24 N CA -0.284 52.602 53.050 -0.273 0.000 0.917 24 N CB 1.870 39.986 38.487 -0.618 0.000 1.164 24 N HN 0.603 nan 8.380 nan 0.000 0.484 25 c N 3.923 122.490 118.600 -0.055 0.000 2.356 25 c HA 0.390 4.953 4.570 -0.012 0.000 0.324 25 c C -0.817 173.367 174.090 0.158 0.000 1.167 25 c CA -0.819 55.525 56.329 0.024 0.000 1.420 25 c CB -1.302 41.235 42.510 0.044 0.000 2.036 25 c HN 0.705 nan 8.230 nan 0.000 0.435 26 Y N 5.730 126.050 120.300 0.033 0.000 2.341 26 Y HA 0.636 5.179 4.550 -0.010 0.000 0.340 26 Y C -0.396 175.582 175.900 0.131 0.000 0.997 26 Y CA -0.124 58.050 58.100 0.123 0.000 1.149 26 Y CB 0.978 39.523 38.460 0.143 0.000 1.171 26 Y HN 0.528 nan 8.280 nan 0.000 0.494 27 V N 6.018 125.842 119.914 -0.149 0.000 2.495 27 V HA 0.578 4.691 4.120 -0.012 0.000 0.298 27 V C -0.619 175.319 176.094 -0.261 0.000 1.031 27 V CA -0.593 61.666 62.300 -0.068 0.000 0.871 27 V CB 1.421 33.305 31.823 0.103 0.000 0.988 27 V HN 0.822 nan 8.190 nan 0.000 0.432 28 S N 2.717 118.252 115.700 -0.276 0.000 2.548 28 S HA 1.021 5.484 4.470 -0.012 0.000 0.286 28 S C -0.253 173.882 174.600 -0.776 0.000 1.098 28 S CA 0.049 57.923 58.200 -0.543 0.000 0.930 28 S CB 2.414 65.470 63.200 -0.240 0.000 1.070 28 S HN 1.489 nan 8.310 nan 0.000 0.480 29 G N 0.707 108.651 108.800 -1.427 0.000 2.450 29 G HA2 0.536 4.489 3.960 -0.012 0.000 0.273 29 G HA3 0.536 4.489 3.960 -0.012 0.000 0.273 29 G C -2.183 172.055 174.900 -1.103 0.000 1.221 29 G CA -0.752 43.723 45.100 -1.041 0.000 0.900 29 G HN 0.649 nan 8.290 nan 0.000 0.483 30 F N 0.961 120.910 119.950 -0.001 0.000 2.540 30 F HA 0.590 5.109 4.527 -0.014 0.000 0.317 30 F C 0.043 176.130 175.800 0.478 0.000 1.104 30 F CA -0.502 57.611 58.000 0.187 0.000 0.913 30 F CB 1.703 40.751 39.000 0.079 0.000 1.170 30 F HN 0.552 nan 8.300 nan 0.000 0.450 31 H N 1.787 121.277 119.070 0.699 0.000 3.074 31 H HA -0.100 4.454 4.556 -0.004 0.000 0.321 31 H C -2.180 173.290 175.328 0.237 0.000 0.981 31 H CA 0.058 56.323 56.048 0.362 0.000 1.019 31 H CB -0.653 29.254 29.762 0.243 0.000 1.593 31 H HN 0.414 nan 8.280 nan 0.000 0.355 32 P HA -0.195 nan 4.420 nan 0.000 0.215 32 P C 0.671 177.829 177.300 -0.236 0.000 1.153 32 P CA 1.931 64.679 63.100 -0.587 0.000 0.853 32 P CB -0.032 31.189 31.700 -0.799 0.000 0.788 33 S N 0.032 115.588 115.700 -0.240 0.000 3.231 33 S HA -0.224 4.239 4.470 -0.012 0.000 0.334 33 S C -0.214 174.244 174.600 -0.238 0.000 0.910 33 S CA 0.703 58.758 58.200 -0.242 0.000 1.342 33 S CB -2.734 60.334 63.200 -0.219 0.000 0.950 33 S HN 0.348 nan 8.310 nan 0.000 0.526 34 D N -1.324 118.951 120.400 -0.209 0.000 2.708 34 D HA -0.197 4.436 4.640 -0.012 0.000 0.236 34 D C 0.194 176.409 176.300 -0.142 0.000 1.146 34 D CA 1.380 55.283 54.000 -0.162 0.000 0.662 34 D CB -1.475 39.240 40.800 -0.142 0.000 1.059 34 D HN 1.012 nan 8.370 nan 0.000 0.428 35 I N 0.329 120.819 120.570 -0.133 0.000 2.775 35 I HA -0.079 4.084 4.170 -0.012 0.000 0.290 35 I C 0.499 176.579 176.117 -0.060 0.000 1.203 35 I CA 0.647 61.919 61.300 -0.047 0.000 1.433 35 I CB 0.399 38.418 38.000 0.030 0.000 1.354 35 I HN -0.019 nan 8.210 nan 0.000 0.579 36 E N 6.519 126.685 120.200 -0.057 0.000 2.114 36 E HA 0.383 4.726 4.350 -0.012 0.000 0.266 36 E C -1.322 175.181 176.600 -0.162 0.000 0.896 36 E CA -0.628 55.713 56.400 -0.100 0.000 0.750 36 E CB 1.940 31.594 29.700 -0.077 0.000 1.121 36 E HN 0.362 nan 8.360 nan 0.000 0.413 37 V N 3.924 123.634 119.914 -0.339 0.000 2.448 37 V HA 0.347 4.460 4.120 -0.012 0.000 0.295 37 V C -0.295 175.492 176.094 -0.511 0.000 1.025 37 V CA -0.791 61.187 62.300 -0.538 0.000 0.859 37 V CB 1.848 33.043 31.823 -1.047 0.000 0.988 37 V HN 0.614 nan 8.190 nan 0.000 0.431 38 D N 3.814 124.035 120.400 -0.297 0.000 2.575 38 D HA 0.585 5.218 4.640 -0.012 0.000 0.236 38 D C -0.811 175.411 176.300 -0.129 0.000 1.075 38 D CA -0.359 53.533 54.000 -0.181 0.000 0.860 38 D CB 3.007 43.746 40.800 -0.102 0.000 1.475 38 D HN 0.294 nan 8.370 nan 0.000 0.474 39 L N 1.614 122.791 121.223 -0.076 0.000 2.295 39 L HA 0.477 4.810 4.340 -0.012 0.000 0.285 39 L C -0.357 176.510 176.870 -0.005 0.000 1.035 39 L CA -0.706 54.111 54.840 -0.038 0.000 0.806 39 L CB 1.154 43.188 42.059 -0.041 0.000 1.214 39 L HN 0.112 nan 8.230 nan 0.000 0.426 40 L N 3.802 125.035 121.223 0.016 0.000 2.329 40 L HA 0.513 4.846 4.340 -0.012 0.000 0.279 40 L C -0.226 176.643 176.870 -0.001 0.000 1.014 40 L CA -0.547 54.297 54.840 0.007 0.000 0.814 40 L CB 1.826 43.881 42.059 -0.007 0.000 1.257 40 L HN 0.499 nan 8.230 nan 0.000 0.424 41 K N 3.901 124.264 120.400 -0.061 0.000 2.389 41 K HA 0.266 4.578 4.320 -0.012 0.000 0.261 41 K C -0.357 176.125 176.600 -0.197 0.000 1.014 41 K CA -0.410 55.728 56.287 -0.249 0.000 0.920 41 K CB 0.448 32.869 32.500 -0.133 0.000 1.149 41 K HN 0.671 nan 8.250 nan 0.000 0.444 42 N N 3.381 121.942 118.700 -0.232 0.000 2.735 42 N HA -0.228 4.505 4.740 -0.012 0.000 0.248 42 N C 0.596 176.063 175.510 -0.071 0.000 1.083 42 N CA 1.314 54.287 53.050 -0.128 0.000 0.703 42 N CB -1.298 37.125 38.487 -0.107 0.000 1.005 42 N HN 1.089 nan 8.380 nan 0.000 0.550 43 G N -1.073 107.692 108.800 -0.059 0.000 2.363 43 G HA2 -0.338 3.615 3.960 -0.012 0.000 0.238 43 G HA3 -0.338 3.615 3.960 -0.012 0.000 0.238 43 G C -0.091 174.791 174.900 -0.029 0.000 1.062 43 G CA 0.569 45.649 45.100 -0.033 0.000 0.629 43 G HN 0.433 nan 8.290 nan 0.000 0.514 44 E N 1.080 121.259 120.200 -0.035 0.000 2.354 44 E HA 0.335 4.678 4.350 -0.012 0.000 0.269 44 E C 0.690 177.279 176.600 -0.018 0.000 1.036 44 E CA -0.528 55.858 56.400 -0.024 0.000 0.876 44 E CB 0.942 30.629 29.700 -0.022 0.000 1.009 44 E HN 0.533 nan 8.360 nan 0.000 0.416 45 R N 2.898 123.390 120.500 -0.012 0.000 2.347 45 R HA 0.194 4.527 4.340 -0.012 0.000 0.304 45 R C -0.031 176.270 176.300 0.002 0.000 1.072 45 R CA -0.338 55.757 56.100 -0.009 0.000 0.980 45 R CB 0.189 30.481 30.300 -0.014 0.000 0.986 45 R HN 0.442 nan 8.270 nan 0.000 0.448 46 I N 4.765 125.341 120.570 0.011 0.000 2.496 46 I HA -0.049 4.114 4.170 -0.012 0.000 0.285 46 I C 1.450 177.578 176.117 0.018 0.000 1.080 46 I CA -0.153 61.163 61.300 0.025 0.000 1.404 46 I CB 1.279 39.303 38.000 0.041 0.000 1.403 46 I HN 0.698 nan 8.210 nan 0.000 0.539 47 E N 5.035 125.247 120.200 0.021 0.000 2.008 47 E HA -0.094 4.249 4.350 -0.012 0.000 0.191 47 E C 0.525 177.137 176.600 0.020 0.000 0.986 47 E CA 1.304 57.715 56.400 0.018 0.000 0.807 47 E CB 0.019 29.729 29.700 0.017 0.000 0.766 47 E HN 0.473 nan 8.360 nan 0.000 0.450 48 K N 2.059 122.471 120.400 0.019 0.000 2.518 48 K HA 0.141 4.454 4.320 -0.012 0.000 0.244 48 K C -0.272 176.331 176.600 0.005 0.000 1.232 48 K CA -0.257 56.038 56.287 0.014 0.000 1.189 48 K CB 0.314 32.823 32.500 0.014 0.000 1.737 48 K HN -0.023 nan 8.250 nan 0.000 0.333 49 V N -1.436 118.486 119.914 0.014 0.000 2.644 49 V HA 0.400 4.513 4.120 -0.012 0.000 0.295 49 V C 0.060 176.125 176.094 -0.047 0.000 1.053 49 V CA -0.742 61.562 62.300 0.006 0.000 0.987 49 V CB 1.494 33.366 31.823 0.082 0.000 1.006 49 V HN 0.341 nan 8.190 nan 0.000 0.472 50 E N 2.662 122.705 120.200 -0.262 0.000 2.320 50 E HA 0.574 4.917 4.350 -0.012 0.000 0.264 50 E C -1.294 174.916 176.600 -0.650 0.000 0.923 50 E CA -0.728 55.374 56.400 -0.496 0.000 0.796 50 E CB 2.339 31.584 29.700 -0.757 0.000 1.262 50 E HN 1.047 nan 8.360 nan 0.000 0.428 51 H N -1.597 117.110 119.070 -0.605 0.000 2.961 51 H HA 0.370 4.921 4.556 -0.010 0.000 0.371 51 H C -0.593 174.620 175.328 -0.191 0.000 1.190 51 H CA -0.878 54.812 56.048 -0.596 0.000 1.138 51 H CB 1.208 30.272 29.762 -1.165 0.000 1.816 51 H HN 0.531 nan 8.280 nan 0.000 0.551 52 S N 1.611 117.322 115.700 0.018 0.000 2.617 52 S HA 0.052 4.515 4.470 -0.012 0.000 0.259 52 S C -0.009 174.602 174.600 0.019 0.000 1.301 52 S CA -0.596 57.625 58.200 0.035 0.000 0.984 52 S CB 0.498 63.755 63.200 0.096 0.000 0.954 52 S HN 0.625 nan 8.310 nan 0.000 0.572 53 D N 0.198 120.604 120.400 0.011 0.000 2.378 53 D HA 0.168 4.801 4.640 -0.012 0.000 0.238 53 D C -0.129 176.187 176.300 0.026 0.000 1.180 53 D CA -0.097 53.924 54.000 0.036 0.000 0.895 53 D CB 0.244 41.054 40.800 0.017 0.000 1.192 53 D HN 0.503 nan 8.370 nan 0.000 0.438 54 L N 0.985 122.235 121.223 0.045 0.000 2.290 54 L HA 0.186 4.519 4.340 -0.012 0.000 0.284 54 L C -0.322 176.555 176.870 0.012 0.000 1.078 54 L CA 0.099 54.954 54.840 0.025 0.000 0.815 54 L CB 0.836 42.930 42.059 0.059 0.000 1.162 54 L HN 0.097 nan 8.230 nan 0.000 0.435 55 S N 5.491 121.046 115.700 -0.242 0.000 2.541 55 S HA 0.747 5.210 4.470 -0.012 0.000 0.283 55 S C -0.720 173.820 174.600 -0.099 0.000 1.196 55 S CA -0.372 57.608 58.200 -0.366 0.000 1.062 55 S CB 0.842 63.413 63.200 -1.050 0.000 1.009 55 S HN 0.525 nan 8.310 nan 0.000 0.502 56 F N -0.492 119.322 119.950 -0.227 0.000 2.645 56 F HA 0.842 5.363 4.527 -0.009 0.000 0.310 56 F C -0.287 175.366 175.800 -0.245 0.000 1.102 56 F CA -1.056 56.824 58.000 -0.200 0.000 0.952 56 F CB 0.898 39.698 39.000 -0.334 0.000 1.326 56 F HN 0.532 nan 8.300 nan 0.000 0.456 57 S N 0.349 115.959 115.700 -0.151 0.000 2.759 57 S HA 0.472 4.935 4.470 -0.012 0.000 0.310 57 S C 0.433 174.930 174.600 -0.172 0.000 1.123 57 S CA -0.889 57.179 58.200 -0.219 0.000 0.959 57 S CB 1.929 65.081 63.200 -0.079 0.000 1.172 57 S HN 0.821 nan 8.310 nan 0.000 0.539 58 K N 0.693 121.016 120.400 -0.128 0.000 2.107 58 K HA -0.208 4.105 4.320 -0.012 0.000 0.211 58 K C 0.969 177.584 176.600 0.025 0.000 1.049 58 K CA 2.299 58.547 56.287 -0.064 0.000 0.927 58 K CB -0.627 31.867 32.500 -0.010 0.000 0.714 58 K HN 0.840 nan 8.250 nan 0.000 0.452 59 D N -1.955 118.503 120.400 0.096 0.000 2.336 59 D HA -0.094 4.539 4.640 -0.012 0.000 0.229 59 D C -0.337 176.158 176.300 0.324 0.000 1.061 59 D CA -0.137 53.992 54.000 0.215 0.000 0.875 59 D CB -0.406 40.516 40.800 0.204 0.000 0.904 59 D HN 0.331 nan 8.370 nan 0.000 0.525 60 W N 1.005 122.417 121.300 0.187 0.000 4.141 60 W HA -0.273 4.384 4.660 -0.006 0.000 0.336 60 W C 0.046 176.641 176.519 0.126 0.000 1.258 60 W CA 0.492 57.926 57.345 0.148 0.000 0.747 60 W CB -2.405 27.085 29.460 0.049 0.000 2.338 60 W HN 0.157 nan 8.180 nan 0.000 1.410 61 S N 0.985 116.855 115.700 0.285 0.000 2.576 61 S HA 0.651 5.114 4.470 -0.012 0.000 0.276 61 S C -0.452 174.230 174.600 0.136 0.000 1.339 61 S CA -0.025 58.171 58.200 -0.007 0.000 1.039 61 S CB 1.110 64.187 63.200 -0.206 0.000 0.902 61 S HN 0.589 nan 8.310 nan 0.000 0.516 62 F N -0.477 119.429 119.950 -0.074 0.000 2.626 62 F HA 0.834 5.351 4.527 -0.016 0.000 0.311 62 F C -1.110 174.711 175.800 0.036 0.000 1.088 62 F CA -1.706 56.310 58.000 0.025 0.000 0.949 62 F CB 0.931 39.984 39.000 0.089 0.000 1.322 62 F HN 0.744 nan 8.300 nan 0.000 0.461 63 Y N 1.603 121.955 120.300 0.086 0.000 2.615 63 Y HA 0.908 5.450 4.550 -0.013 0.000 0.341 63 Y C -2.144 173.766 175.900 0.016 0.000 1.089 63 Y CA -1.871 56.157 58.100 -0.119 0.000 1.049 63 Y CB 1.999 40.327 38.460 -0.220 0.000 1.296 63 Y HN 1.065 nan 8.280 nan 0.000 0.470 64 L N 2.538 123.732 121.223 -0.047 0.000 2.643 64 L HA 0.633 4.966 4.340 -0.012 0.000 0.256 64 L C -2.565 174.317 176.870 0.020 0.000 0.931 64 L CA -0.528 54.329 54.840 0.029 0.000 0.895 64 L CB 2.218 44.377 42.059 0.167 0.000 1.430 64 L HN 0.917 nan 8.230 nan 0.000 0.419 65 L N 4.233 125.525 121.223 0.114 0.000 2.356 65 L HA 0.652 4.985 4.340 -0.012 0.000 0.277 65 L C -1.697 175.287 176.870 0.190 0.000 0.996 65 L CA 0.006 54.974 54.840 0.214 0.000 0.822 65 L CB 1.467 43.694 42.059 0.279 0.000 1.256 65 L HN 0.595 nan 8.230 nan 0.000 0.413 66 Y N 5.134 125.542 120.300 0.180 0.000 2.360 66 Y HA 0.639 5.182 4.550 -0.011 0.000 0.337 66 Y C -0.714 175.290 175.900 0.173 0.000 1.039 66 Y CA -0.078 58.098 58.100 0.127 0.000 1.109 66 Y CB 1.617 40.099 38.460 0.037 0.000 1.201 66 Y HN 0.599 nan 8.280 nan 0.000 0.458 67 Y N -0.697 119.702 120.300 0.165 0.000 2.581 67 Y HA 0.779 5.322 4.550 -0.012 0.000 0.337 67 Y C -1.079 174.922 175.900 0.168 0.000 1.108 67 Y CA -1.249 56.929 58.100 0.130 0.000 1.033 67 Y CB 1.834 40.368 38.460 0.125 0.000 1.318 67 Y HN 0.500 nan 8.280 nan 0.000 0.459 68 T N 1.123 115.845 114.554 0.279 0.000 2.932 68 T HA 0.245 4.588 4.350 -0.012 0.000 0.318 68 T C -1.861 172.849 174.700 0.016 0.000 1.265 68 T CA -0.687 61.495 62.100 0.137 0.000 1.036 68 T CB 1.632 70.502 68.868 0.003 0.000 1.209 68 T HN 0.877 nan 8.240 nan 0.000 0.484 69 E N 3.464 123.493 120.200 -0.286 0.000 2.180 69 E HA 0.493 4.836 4.350 -0.012 0.000 0.283 69 E C -0.974 175.500 176.600 -0.210 0.000 1.061 69 E CA -0.476 55.473 56.400 -0.752 0.000 0.861 69 E CB 0.281 29.455 29.700 -0.877 0.000 1.056 69 E HN 0.440 nan 8.360 nan 0.000 0.407 70 F N 1.346 121.048 119.950 -0.413 0.000 2.613 70 F HA 0.519 5.040 4.527 -0.010 0.000 0.314 70 F C -1.013 174.663 175.800 -0.206 0.000 1.075 70 F CA -1.252 56.586 58.000 -0.271 0.000 0.945 70 F CB 1.769 40.544 39.000 -0.374 0.000 1.310 70 F HN 0.095 nan 8.300 nan 0.000 0.467 71 T N 4.363 118.713 114.554 -0.341 0.000 2.842 71 T HA 0.522 4.865 4.350 -0.012 0.000 0.308 71 T C -2.801 171.776 174.700 -0.204 0.000 1.041 71 T CA -1.794 60.069 62.100 -0.394 0.000 0.964 71 T CB 0.526 69.291 68.868 -0.171 0.000 0.972 71 T HN 0.616 nan 8.240 nan 0.000 0.460 72 P HA 0.306 nan 4.420 nan 0.000 0.271 72 P C -0.302 177.108 177.300 0.183 0.000 1.218 72 P CA -0.073 63.122 63.100 0.158 0.000 0.780 72 P CB 0.891 32.727 31.700 0.226 0.000 0.901 73 T N -1.804 112.915 114.554 0.276 0.000 2.742 73 T HA 0.317 4.660 4.350 -0.012 0.000 0.282 73 T C 1.040 175.845 174.700 0.176 0.000 1.025 73 T CA -0.666 61.540 62.100 0.176 0.000 1.020 73 T CB 1.322 70.273 68.868 0.138 0.000 1.317 73 T HN 0.264 nan 8.240 nan 0.000 0.538 74 E N 0.570 120.837 120.200 0.112 0.000 2.007 74 E HA -0.062 4.281 4.350 -0.012 0.000 0.194 74 E C 0.988 177.639 176.600 0.084 0.000 0.999 74 E CA 1.046 57.497 56.400 0.085 0.000 0.811 74 E CB -0.030 29.703 29.700 0.055 0.000 0.762 74 E HN 0.474 nan 8.360 nan 0.000 0.450 75 K N 1.194 121.637 120.400 0.072 0.000 2.827 75 K HA 0.115 4.428 4.320 -0.012 0.000 0.222 75 K C -0.857 175.769 176.600 0.044 0.000 1.114 75 K CA -0.027 56.289 56.287 0.049 0.000 1.206 75 K CB 0.385 32.904 32.500 0.031 0.000 1.035 75 K HN 0.033 nan 8.250 nan 0.000 0.464 76 D N 1.693 122.144 120.400 0.084 0.000 2.391 76 D HA 0.169 4.802 4.640 -0.012 0.000 0.245 76 D C -0.346 175.966 176.300 0.020 0.000 1.069 76 D CA -0.214 53.797 54.000 0.020 0.000 0.831 76 D CB 1.566 42.428 40.800 0.103 0.000 1.204 76 D HN -0.011 nan 8.370 nan 0.000 0.503 77 E N 1.962 122.085 120.200 -0.128 0.000 2.175 77 E HA 0.299 4.642 4.350 -0.012 0.000 0.278 77 E C -0.733 175.743 176.600 -0.206 0.000 0.969 77 E CA -0.517 55.860 56.400 -0.038 0.000 0.796 77 E CB 1.616 31.304 29.700 -0.020 0.000 1.104 77 E HN 0.373 nan 8.360 nan 0.000 0.395 78 Y N 0.210 120.655 120.300 0.242 0.000 2.485 78 Y HA 0.640 5.182 4.550 -0.012 0.000 0.345 78 Y C 0.239 176.227 175.900 0.148 0.000 0.998 78 Y CA -0.732 57.453 58.100 0.142 0.000 1.059 78 Y CB 2.236 40.708 38.460 0.019 0.000 1.234 78 Y HN 0.571 nan 8.280 nan 0.000 0.461 79 A N 0.770 123.709 122.820 0.199 0.000 2.609 79 A HA 0.671 4.984 4.320 -0.012 0.000 0.291 79 A C -1.872 175.749 177.584 0.061 0.000 1.096 79 A CA -0.733 51.382 52.037 0.131 0.000 0.684 79 A CB 1.161 20.213 19.000 0.087 0.000 1.282 79 A HN 0.818 nan 8.150 nan 0.000 0.412 80 c N 0.940 119.567 118.600 0.045 0.000 2.345 80 c HA 0.814 5.376 4.570 -0.012 0.000 0.323 80 c C 0.086 174.172 174.090 -0.007 0.000 1.276 80 c CA -0.445 55.884 56.329 -0.001 0.000 1.543 80 c CB 0.144 42.655 42.510 0.001 0.000 2.211 80 c HN 0.870 nan 8.230 nan 0.000 0.493 81 R N 4.642 125.118 120.500 -0.040 0.000 2.445 81 R HA 0.785 5.118 4.340 -0.012 0.000 0.308 81 R C -1.731 174.531 176.300 -0.063 0.000 0.961 81 R CA -0.358 55.720 56.100 -0.036 0.000 0.862 81 R CB 1.454 31.734 30.300 -0.033 0.000 1.144 81 R HN 0.627 nan 8.270 nan 0.000 0.447 82 V N 4.629 124.526 119.914 -0.028 0.000 2.531 82 V HA 0.350 4.463 4.120 -0.012 0.000 0.301 82 V C -0.624 175.482 176.094 0.019 0.000 1.034 82 V CA -0.966 61.323 62.300 -0.018 0.000 0.865 82 V CB 1.925 33.756 31.823 0.013 0.000 0.995 82 V HN 0.777 nan 8.190 nan 0.000 0.424 83 N N 3.347 122.058 118.700 0.017 0.000 2.408 83 N HA 0.482 5.214 4.740 -0.012 0.000 0.280 83 N C -1.221 174.350 175.510 0.102 0.000 1.002 83 N CA -0.312 52.762 53.050 0.040 0.000 0.907 83 N CB 1.451 39.935 38.487 -0.006 0.000 1.161 83 N HN 0.800 nan 8.380 nan 0.000 0.488 84 H N 1.290 120.366 119.070 0.011 0.000 3.046 84 H HA 0.130 4.679 4.556 -0.013 0.000 0.363 84 H C 0.677 176.022 175.328 0.027 0.000 1.203 84 H CA -0.433 55.633 56.048 0.030 0.000 1.169 84 H CB 1.598 31.408 29.762 0.080 0.000 1.851 84 H HN 0.141 nan 8.280 nan 0.000 0.546 85 V N 2.066 121.832 119.914 -0.246 0.000 2.568 85 V HA -0.198 3.915 4.120 -0.012 0.000 0.253 85 V C 2.270 178.409 176.094 0.075 0.000 1.072 85 V CA 2.211 64.456 62.300 -0.092 0.000 1.084 85 V CB -1.060 30.662 31.823 -0.169 0.000 0.676 85 V HN 0.786 nan 8.190 nan 0.000 0.469 86 T N -0.987 113.731 114.554 0.273 0.000 3.085 86 T HA 0.081 4.424 4.350 -0.012 0.000 0.263 86 T C 1.583 176.369 174.700 0.143 0.000 1.127 86 T CA 0.817 63.047 62.100 0.217 0.000 1.103 86 T CB -0.221 68.807 68.868 0.266 0.000 0.921 86 T HN 0.438 nan 8.240 nan 0.000 0.510 87 L N 0.730 122.038 121.223 0.142 0.000 2.127 87 L HA 0.077 4.410 4.340 -0.012 0.000 0.203 87 L C 2.313 179.218 176.870 0.059 0.000 1.080 87 L CA 1.036 55.933 54.840 0.095 0.000 0.768 87 L CB -0.273 41.846 42.059 0.100 0.000 0.924 87 L HN 0.577 nan 8.230 nan 0.000 0.444 88 S N -2.182 113.546 115.700 0.047 0.000 2.298 88 S HA -0.343 4.120 4.470 -0.012 0.000 0.240 88 S C 0.354 174.966 174.600 0.021 0.000 1.197 88 S CA 1.291 59.508 58.200 0.027 0.000 1.575 88 S CB -1.153 62.061 63.200 0.024 0.000 2.016 88 S HN 0.604 nan 8.310 nan 0.000 0.604 89 Q N 1.562 121.378 119.800 0.027 0.000 2.268 89 Q HA 0.472 4.805 4.340 -0.012 0.000 0.266 89 Q C -3.062 172.953 176.000 0.025 0.000 1.006 89 Q CA -2.010 53.805 55.803 0.021 0.000 0.824 89 Q CB 2.449 31.198 28.738 0.018 0.000 1.306 89 Q HN 0.307 nan 8.270 nan 0.000 0.424 90 P HA -0.094 nan 4.420 nan 0.000 0.258 90 P C -0.740 176.572 177.300 0.020 0.000 1.187 90 P CA 0.414 63.524 63.100 0.017 0.000 0.767 90 P CB 0.312 32.014 31.700 0.004 0.000 0.770 91 K N 4.611 125.028 120.400 0.028 0.000 2.349 91 K HA 0.247 4.560 4.320 -0.012 0.000 0.288 91 K C -0.334 176.280 176.600 0.023 0.000 1.058 91 K CA -0.358 55.947 56.287 0.029 0.000 0.953 91 K CB 0.045 32.567 32.500 0.036 0.000 0.997 91 K HN 0.436 nan 8.250 nan 0.000 0.477 92 I N 4.949 125.534 120.570 0.025 0.000 2.389 92 I HA 0.201 4.363 4.170 -0.012 0.000 0.288 92 I C -0.745 175.396 176.117 0.040 0.000 0.999 92 I CA -1.121 60.194 61.300 0.027 0.000 1.129 92 I CB 1.929 39.942 38.000 0.021 0.000 1.288 92 I HN 0.228 nan 8.210 nan 0.000 0.444 93 V N 6.706 126.651 119.914 0.051 0.000 2.384 93 V HA 0.330 4.443 4.120 -0.012 0.000 0.287 93 V C 0.062 176.216 176.094 0.099 0.000 1.020 93 V CA -0.882 61.461 62.300 0.072 0.000 0.850 93 V CB 1.534 33.405 31.823 0.079 0.000 0.987 93 V HN 0.639 nan 8.190 nan 0.000 0.436 94 K N 3.324 123.788 120.400 0.106 0.000 2.174 94 K HA 0.264 4.577 4.320 -0.012 0.000 0.275 94 K C -0.639 176.092 176.600 0.217 0.000 1.015 94 K CA -0.508 55.865 56.287 0.144 0.000 0.933 94 K CB 1.337 33.896 32.500 0.097 0.000 1.025 94 K HN 0.675 nan 8.250 nan 0.000 0.463 95 W N 5.514 126.859 121.300 0.074 0.000 2.356 95 W HA 0.013 4.665 4.660 -0.013 0.000 0.311 95 W C 0.678 177.258 176.519 0.101 0.000 1.328 95 W CA -0.532 56.867 57.345 0.090 0.000 1.251 95 W CB 0.387 29.904 29.460 0.094 0.000 1.280 95 W HN 0.741 nan 8.180 nan 0.000 0.524 96 D N 4.345 124.607 120.400 -0.230 0.000 2.277 96 D HA -0.091 4.542 4.640 -0.012 0.000 0.208 96 D C 0.612 176.580 176.300 -0.554 0.000 0.962 96 D CA 0.867 54.694 54.000 -0.287 0.000 0.865 96 D CB 0.113 40.854 40.800 -0.099 0.000 0.939 96 D HN 0.234 nan 8.370 nan 0.000 0.510 97 R N 0.000 119.815 120.500 -1.142 0.000 2.786 97 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 97 R CA 0.000 55.517 56.100 -0.972 0.000 0.921 97 R CB 0.000 30.060 30.300 -0.400 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535