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 1i1y_1_E 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 0.000 176.310 176.300 0.016 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.609 32.600 0.016 0.000 1.302 1 I N 2.111 122.675 120.570 -0.009 0.000 2.880 1 I HA -0.075 4.095 4.170 -0.001 0.000 0.296 1 I C -0.111 176.051 176.117 0.075 0.000 1.220 1 I CA 1.028 62.322 61.300 -0.009 0.000 1.435 1 I CB 0.318 38.250 38.000 -0.113 0.000 1.339 1 I HN 0.536 nan 8.210 nan 0.000 0.583 2 Q N 6.698 126.560 119.800 0.104 0.000 2.295 2 Q HA 0.451 4.791 4.340 -0.001 0.000 0.259 2 Q C -1.229 174.886 176.000 0.193 0.000 0.966 2 Q CA -0.725 55.189 55.803 0.185 0.000 0.763 2 Q CB 2.142 30.962 28.738 0.138 0.000 1.283 2 Q HN 0.547 nan 8.270 nan 0.000 0.445 3 R N 0.879 121.543 120.500 0.272 0.000 2.562 3 R HA 0.452 4.792 4.340 -0.001 0.000 0.298 3 R C -0.305 176.116 176.300 0.202 0.000 0.961 3 R CA -0.591 55.633 56.100 0.208 0.000 0.881 3 R CB 2.122 32.536 30.300 0.190 0.000 1.159 3 R HN 0.379 nan 8.270 nan 0.000 0.450 4 T N 3.043 117.670 114.554 0.122 0.000 2.845 4 T HA 0.350 4.700 4.350 -0.001 0.000 0.288 4 T C -2.188 172.523 174.700 0.018 0.000 0.980 4 T CA -2.075 60.052 62.100 0.046 0.000 1.071 4 T CB 0.897 69.802 68.868 0.062 0.000 0.941 4 T HN 0.307 nan 8.240 nan 0.000 0.487 5 P HA 0.219 nan 4.420 nan 0.000 0.271 5 P C -0.793 176.504 177.300 -0.005 0.000 1.216 5 P CA -0.219 62.853 63.100 -0.047 0.000 0.771 5 P CB 0.479 31.990 31.700 -0.315 0.000 0.864 6 K N 3.127 123.556 120.400 0.048 0.000 2.172 6 K HA 0.529 4.849 4.320 -0.001 0.000 0.276 6 K C 0.013 176.640 176.600 0.045 0.000 1.013 6 K CA -0.584 55.733 56.287 0.050 0.000 0.913 6 K CB 0.848 33.390 32.500 0.071 0.000 1.055 6 K HN 0.446 nan 8.250 nan 0.000 0.461 7 I N 2.461 123.068 120.570 0.061 0.000 2.466 7 I HA 0.209 4.378 4.170 -0.001 0.000 0.289 7 I C -0.552 175.654 176.117 0.149 0.000 1.026 7 I CA -0.702 60.649 61.300 0.085 0.000 1.078 7 I CB 1.897 39.924 38.000 0.045 0.000 1.249 7 I HN 0.378 nan 8.210 nan 0.000 0.429 8 Q N 5.455 125.402 119.800 0.246 0.000 2.310 8 Q HA 0.572 4.912 4.340 -0.001 0.000 0.270 8 Q C -1.379 174.902 176.000 0.469 0.000 1.025 8 Q CA -0.778 55.218 55.803 0.321 0.000 0.772 8 Q CB 3.427 32.340 28.738 0.291 0.000 1.253 8 Q HN 0.428 nan 8.270 nan 0.000 0.450 9 V N 3.900 124.068 119.914 0.425 0.000 2.384 9 V HA 0.617 4.737 4.120 -0.001 0.000 0.287 9 V C -0.917 175.513 176.094 0.559 0.000 1.020 9 V CA -0.701 61.818 62.300 0.365 0.000 0.850 9 V CB 0.100 32.091 31.823 0.280 0.000 0.987 9 V HN 0.734 nan 8.190 nan 0.000 0.436 10 Y N 1.598 122.010 120.300 0.188 0.000 2.713 10 Y HA 0.774 5.324 4.550 -0.001 0.000 0.335 10 Y C -0.347 175.593 175.900 0.066 0.000 1.222 10 Y CA -1.365 56.902 58.100 0.278 0.000 1.061 10 Y CB 0.917 39.506 38.460 0.215 0.000 1.314 10 Y HN 0.560 nan 8.280 nan 0.000 0.453 11 S N 0.718 116.591 115.700 0.288 0.000 2.608 11 S HA 0.456 4.926 4.470 -0.001 0.000 0.291 11 S C 0.757 175.472 174.600 0.192 0.000 1.146 11 S CA -0.514 57.769 58.200 0.139 0.000 1.043 11 S CB 2.215 65.626 63.200 0.350 0.000 1.037 11 S HN 1.041 nan 8.310 nan 0.000 0.520 12 R N 0.817 121.383 120.500 0.111 0.000 2.081 12 R HA -0.048 4.292 4.340 -0.001 0.000 0.235 12 R C 0.160 176.389 176.300 -0.119 0.000 1.131 12 R CA 1.198 57.285 56.100 -0.022 0.000 0.960 12 R CB -0.152 30.092 30.300 -0.093 0.000 0.856 12 R HN 0.798 nan 8.270 nan 0.000 0.436 13 H N -0.503 118.664 119.070 0.162 0.000 2.670 13 H HA 0.324 4.880 4.556 -0.001 0.000 0.361 13 H C -2.369 173.059 175.328 0.167 0.000 1.169 13 H CA -2.591 53.537 56.048 0.135 0.000 1.198 13 H CB 1.477 31.300 29.762 0.102 0.000 1.700 13 H HN 0.014 nan 8.280 nan 0.000 0.542 14 P HA -0.030 nan 4.420 nan 0.000 0.261 14 P C -0.575 176.858 177.300 0.222 0.000 1.183 14 P CA 0.153 63.381 63.100 0.214 0.000 0.761 14 P CB 0.233 32.022 31.700 0.148 0.000 0.785 15 A N 4.090 127.073 122.820 0.272 0.000 2.524 15 A HA 0.135 4.455 4.320 -0.001 0.000 0.250 15 A C 0.179 177.846 177.584 0.140 0.000 1.078 15 A CA 0.255 52.454 52.037 0.270 0.000 0.761 15 A CB -0.229 19.045 19.000 0.457 0.000 1.012 15 A HN 0.546 nan 8.150 nan 0.000 0.500 16 E N 2.530 122.774 120.200 0.074 0.000 2.244 16 E HA 0.161 4.511 4.350 -0.001 0.000 0.260 16 E C -1.084 175.516 176.600 0.000 0.000 0.884 16 E CA -1.004 55.416 56.400 0.032 0.000 0.777 16 E CB 1.206 30.914 29.700 0.012 0.000 1.197 16 E HN 0.710 nan 8.360 nan 0.000 0.416 17 N N 1.269 119.979 118.700 0.016 0.000 2.412 17 N HA 0.031 4.771 4.740 -0.001 0.000 0.258 17 N C 1.103 176.600 175.510 -0.022 0.000 1.236 17 N CA 1.415 54.468 53.050 0.005 0.000 0.882 17 N CB 0.944 39.446 38.487 0.025 0.000 1.066 17 N HN 0.930 nan 8.380 nan 0.000 0.465 18 G N 1.153 109.927 108.800 -0.044 0.000 2.179 18 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.260 18 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.260 18 G C -0.079 174.777 174.900 -0.073 0.000 0.977 18 G CA 0.198 45.268 45.100 -0.051 0.000 0.641 18 G HN 0.555 nan 8.290 nan 0.000 0.533 19 K N 1.296 121.639 120.400 -0.095 0.000 2.182 19 K HA 0.542 4.862 4.320 -0.001 0.000 0.262 19 K C 0.766 177.269 176.600 -0.161 0.000 0.957 19 K CA 0.099 56.323 56.287 -0.106 0.000 0.842 19 K CB 1.703 34.154 32.500 -0.083 0.000 1.099 19 K HN 0.440 nan 8.250 nan 0.000 0.438 20 S N 2.514 118.129 115.700 -0.143 0.000 2.568 20 S HA 0.108 4.578 4.470 -0.001 0.000 0.282 20 S C 0.156 174.676 174.600 -0.134 0.000 1.338 20 S CA -0.181 57.923 58.200 -0.160 0.000 1.045 20 S CB 0.636 63.770 63.200 -0.111 0.000 0.873 20 S HN 0.763 nan 8.310 nan 0.000 0.516 21 N N -0.031 118.598 118.700 -0.119 0.000 3.517 21 N HA 0.511 5.251 4.740 -0.001 0.000 0.329 21 N C -2.212 173.426 175.510 0.214 0.000 1.569 21 N CA -0.637 52.480 53.050 0.112 0.000 0.852 21 N CB 0.740 39.232 38.487 0.009 0.000 1.955 21 N HN 0.609 nan 8.380 nan 0.000 0.555 22 F N 0.840 120.954 119.950 0.273 0.000 2.574 22 F HA 0.495 5.022 4.527 -0.001 0.000 0.313 22 F C -0.447 175.316 175.800 -0.062 0.000 1.130 22 F CA -0.657 57.427 58.000 0.141 0.000 0.936 22 F CB 1.664 40.688 39.000 0.040 0.000 1.219 22 F HN 0.254 nan 8.300 nan 0.000 0.445 23 L N 5.088 126.128 121.223 -0.305 0.000 2.272 23 L HA 0.566 4.906 4.340 -0.001 0.000 0.289 23 L C -0.933 175.702 176.870 -0.392 0.000 1.032 23 L CA -0.067 54.279 54.840 -0.824 0.000 0.810 23 L CB 0.331 41.384 42.059 -1.677 0.000 1.205 23 L HN 0.451 nan 8.230 nan 0.000 0.422 24 N N 3.544 121.972 118.700 -0.454 0.000 2.370 24 N HA 0.439 5.179 4.740 -0.001 0.000 0.303 24 N C -1.470 173.849 175.510 -0.318 0.000 1.103 24 N CA -0.370 52.452 53.050 -0.381 0.000 0.848 24 N CB 1.952 39.950 38.487 -0.814 0.000 1.235 24 N HN 0.598 nan 8.380 nan 0.000 0.496 25 c N 2.911 121.493 118.600 -0.031 0.000 2.356 25 c HA 0.373 4.943 4.570 -0.001 0.000 0.324 25 c C -0.973 173.308 174.090 0.319 0.000 1.167 25 c CA -0.736 55.665 56.329 0.119 0.000 1.420 25 c CB -1.347 41.209 42.510 0.078 0.000 2.036 25 c HN 0.648 nan 8.230 nan 0.000 0.435 26 Y N 6.417 126.888 120.300 0.286 0.000 2.367 26 Y HA 0.552 5.102 4.550 -0.000 0.000 0.342 26 Y C 0.046 176.112 175.900 0.276 0.000 0.979 26 Y CA -0.414 57.885 58.100 0.332 0.000 1.161 26 Y CB 1.063 39.772 38.460 0.415 0.000 1.155 26 Y HN 0.622 nan 8.280 nan 0.000 0.503 27 V N 3.720 123.596 119.914 -0.063 0.000 2.459 27 V HA 0.918 5.038 4.120 -0.001 0.000 0.295 27 V C -0.499 175.578 176.094 -0.028 0.000 1.029 27 V CA -0.315 61.951 62.300 -0.056 0.000 0.874 27 V CB 0.867 32.635 31.823 -0.092 0.000 0.985 27 V HN 0.810 nan 8.190 nan 0.000 0.438 28 S N 1.990 117.718 115.700 0.047 0.000 2.638 28 S HA 0.854 5.324 4.470 -0.001 0.000 0.274 28 S C 0.599 175.347 174.600 0.248 0.000 1.157 28 S CA 0.002 58.278 58.200 0.127 0.000 0.826 28 S CB 1.311 64.437 63.200 -0.123 0.000 1.139 28 S HN 2.657 nan 8.310 nan 0.000 0.474 29 G N 0.395 109.301 108.800 0.176 0.000 2.160 29 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.251 29 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.251 29 G C -0.251 174.767 174.900 0.196 0.000 1.008 29 G CA 0.619 45.804 45.100 0.141 0.000 0.724 29 G HN 1.662 nan 8.290 nan 0.000 0.514 30 F N -0.929 119.083 119.950 0.104 0.000 2.497 30 F HA 0.933 5.460 4.527 -0.001 0.000 0.331 30 F C 0.069 176.072 175.800 0.338 0.000 1.060 30 F CA -1.947 56.100 58.000 0.078 0.000 0.989 30 F CB 1.469 40.351 39.000 -0.197 0.000 1.245 30 F HN 0.202 nan 8.300 nan 0.000 0.486 31 H N 0.657 119.995 119.070 0.446 0.000 3.121 31 H HA 0.300 4.855 4.556 -0.001 0.000 0.337 31 H C -3.001 172.612 175.328 0.476 0.000 1.198 31 H CA -1.336 54.991 56.048 0.465 0.000 1.274 31 H CB 3.025 32.929 29.762 0.237 0.000 1.954 31 H HN 0.490 nan 8.280 nan 0.000 0.531 32 P HA 0.008 nan 4.420 nan 0.000 0.296 32 P C 0.642 178.037 177.300 0.158 0.000 1.295 32 P CA 0.080 63.277 63.100 0.162 0.000 0.754 32 P CB 0.776 32.537 31.700 0.102 0.000 1.311 33 S N -2.828 112.720 115.700 -0.253 0.000 2.501 33 S HA 0.013 4.482 4.470 -0.001 0.000 0.220 33 S C 0.471 175.044 174.600 -0.046 0.000 0.997 33 S CA 0.047 57.968 58.200 -0.465 0.000 0.919 33 S CB -0.862 61.539 63.200 -1.331 0.000 0.778 33 S HN 0.252 nan 8.310 nan 0.000 0.523 34 D N 1.822 122.193 120.400 -0.048 0.000 2.434 34 D HA 0.432 5.071 4.640 -0.001 0.000 0.252 34 D C -0.531 175.780 176.300 0.018 0.000 1.185 34 D CA 0.562 54.536 54.000 -0.043 0.000 0.886 34 D CB 0.627 41.378 40.800 -0.081 0.000 1.148 34 D HN 0.470 nan 8.370 nan 0.000 0.483 35 I N 1.035 121.599 120.570 -0.009 0.000 2.841 35 I HA 0.218 4.388 4.170 -0.001 0.000 0.298 35 I C -1.402 174.644 176.117 -0.118 0.000 1.304 35 I CA -0.782 60.482 61.300 -0.060 0.000 1.019 35 I CB 2.184 40.028 38.000 -0.260 0.000 1.282 35 I HN 0.193 nan 8.210 nan 0.000 0.432 36 E N 6.645 126.755 120.200 -0.150 0.000 2.199 36 E HA 0.652 5.001 4.350 -0.001 0.000 0.265 36 E C -2.114 174.320 176.600 -0.278 0.000 0.882 36 E CA -0.587 55.708 56.400 -0.175 0.000 0.759 36 E CB 2.026 31.658 29.700 -0.114 0.000 1.148 36 E HN 0.393 nan 8.360 nan 0.000 0.412 37 V N 4.500 124.150 119.914 -0.441 0.000 2.525 37 V HA 0.398 4.518 4.120 -0.001 0.000 0.299 37 V C -0.807 174.991 176.094 -0.494 0.000 1.034 37 V CA -0.856 61.073 62.300 -0.618 0.000 0.863 37 V CB 1.822 32.907 31.823 -1.230 0.000 0.999 37 V HN 0.785 nan 8.190 nan 0.000 0.423 38 D N 3.779 124.011 120.400 -0.281 0.000 2.575 38 D HA 0.614 5.253 4.640 -0.001 0.000 0.236 38 D C -0.823 175.411 176.300 -0.109 0.000 1.075 38 D CA -0.348 53.556 54.000 -0.161 0.000 0.860 38 D CB 2.992 43.733 40.800 -0.098 0.000 1.475 38 D HN 0.303 nan 8.370 nan 0.000 0.474 39 L N 1.746 122.932 121.223 -0.062 0.000 2.309 39 L HA 0.504 4.844 4.340 -0.001 0.000 0.282 39 L C -0.371 176.500 176.870 0.002 0.000 1.036 39 L CA -0.708 54.113 54.840 -0.031 0.000 0.806 39 L CB 1.179 43.212 42.059 -0.043 0.000 1.220 39 L HN 0.111 nan 8.230 nan 0.000 0.429 40 L N 3.557 124.797 121.223 0.029 0.000 2.346 40 L HA 0.551 4.890 4.340 -0.001 0.000 0.274 40 L C -0.319 176.559 176.870 0.013 0.000 1.007 40 L CA -0.635 54.216 54.840 0.018 0.000 0.818 40 L CB 2.006 44.064 42.059 -0.002 0.000 1.284 40 L HN 0.504 nan 8.230 nan 0.000 0.424 41 K N 3.222 123.584 120.400 -0.062 0.000 2.425 41 K HA 0.272 4.592 4.320 -0.001 0.000 0.259 41 K C -0.362 176.101 176.600 -0.229 0.000 0.978 41 K CA -0.468 55.646 56.287 -0.289 0.000 0.883 41 K CB 0.616 33.026 32.500 -0.150 0.000 1.110 41 K HN 0.653 nan 8.250 nan 0.000 0.436 42 N N 3.386 121.921 118.700 -0.274 0.000 2.716 42 N HA -0.231 4.508 4.740 -0.001 0.000 0.250 42 N C 0.561 176.023 175.510 -0.079 0.000 1.033 42 N CA 1.524 54.488 53.050 -0.143 0.000 0.727 42 N CB -1.135 37.281 38.487 -0.118 0.000 0.950 42 N HN 1.120 nan 8.380 nan 0.000 0.541 43 G N -0.582 108.180 108.800 -0.063 0.000 2.217 43 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.246 43 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.246 43 G C -0.173 174.709 174.900 -0.031 0.000 0.990 43 G CA 0.670 45.749 45.100 -0.035 0.000 0.627 43 G HN 0.723 nan 8.290 nan 0.000 0.522 44 E N 0.679 120.857 120.200 -0.037 0.000 2.175 44 E HA 0.579 4.929 4.350 -0.001 0.000 0.278 44 E C 0.612 177.202 176.600 -0.016 0.000 0.969 44 E CA -1.022 55.363 56.400 -0.024 0.000 0.796 44 E CB 0.555 30.242 29.700 -0.021 0.000 1.104 44 E HN 0.324 nan 8.360 nan 0.000 0.395 45 R N 4.726 125.219 120.500 -0.012 0.000 2.502 45 R HA 0.063 4.402 4.340 -0.001 0.000 0.292 45 R C -0.317 175.983 176.300 0.001 0.000 0.998 45 R CA -0.018 56.076 56.100 -0.009 0.000 1.056 45 R CB 0.156 30.447 30.300 -0.014 0.000 0.939 45 R HN 0.585 nan 8.270 nan 0.000 0.411 46 I N 4.424 125.000 120.570 0.010 0.000 2.496 46 I HA -0.026 4.144 4.170 -0.001 0.000 0.285 46 I C 1.102 177.225 176.117 0.011 0.000 1.080 46 I CA -0.021 61.291 61.300 0.020 0.000 1.404 46 I CB 1.429 39.450 38.000 0.034 0.000 1.403 46 I HN 0.689 nan 8.210 nan 0.000 0.539 47 E N 3.605 123.811 120.200 0.011 0.000 2.042 47 E HA -0.046 4.303 4.350 -0.001 0.000 0.189 47 E C 0.896 177.500 176.600 0.006 0.000 0.974 47 E CA 1.011 57.416 56.400 0.008 0.000 0.806 47 E CB 0.156 29.860 29.700 0.007 0.000 0.769 47 E HN 0.266 nan 8.360 nan 0.000 0.451 48 K N 1.556 121.958 120.400 0.003 0.000 2.142 48 K HA 0.142 4.462 4.320 -0.001 0.000 0.250 48 K C -1.347 175.242 176.600 -0.019 0.000 1.148 48 K CA 0.001 56.285 56.287 -0.005 0.000 1.040 48 K CB -0.231 32.268 32.500 -0.002 0.000 1.569 48 K HN -0.104 nan 8.250 nan 0.000 0.361 49 V N 4.144 124.046 119.914 -0.021 0.000 2.448 49 V HA 0.313 4.433 4.120 -0.001 0.000 0.295 49 V C -0.080 175.945 176.094 -0.115 0.000 1.025 49 V CA -0.806 61.467 62.300 -0.044 0.000 0.859 49 V CB 1.747 33.593 31.823 0.038 0.000 0.988 49 V HN 0.606 nan 8.190 nan 0.000 0.431 50 E N 2.962 122.934 120.200 -0.380 0.000 2.243 50 E HA 0.719 5.069 4.350 -0.001 0.000 0.260 50 E C -1.299 174.848 176.600 -0.755 0.000 0.985 50 E CA -0.791 55.260 56.400 -0.581 0.000 0.858 50 E CB 2.337 31.644 29.700 -0.655 0.000 1.210 50 E HN 0.966 nan 8.360 nan 0.000 0.411 51 H N -2.522 116.199 119.070 -0.582 0.000 3.012 51 H HA 0.365 4.920 4.556 -0.001 0.000 0.367 51 H C -0.664 174.557 175.328 -0.178 0.000 1.211 51 H CA -0.997 54.709 56.048 -0.570 0.000 1.139 51 H CB 0.805 29.846 29.762 -1.203 0.000 1.838 51 H HN 0.441 nan 8.280 nan 0.000 0.550 52 S N 1.006 116.781 115.700 0.125 0.000 2.598 52 S HA 0.076 4.546 4.470 -0.001 0.000 0.256 52 S C -0.234 174.470 174.600 0.173 0.000 1.350 52 S CA -0.542 57.751 58.200 0.155 0.000 0.984 52 S CB 0.325 63.652 63.200 0.212 0.000 0.930 52 S HN 0.692 nan 8.310 nan 0.000 0.577 53 D N 0.738 121.203 120.400 0.108 0.000 2.350 53 D HA 0.217 4.857 4.640 -0.001 0.000 0.249 53 D C 0.038 176.380 176.300 0.069 0.000 1.119 53 D CA -0.392 53.661 54.000 0.089 0.000 0.886 53 D CB 0.635 41.462 40.800 0.046 0.000 1.195 53 D HN 0.470 nan 8.370 nan 0.000 0.437 54 L N 2.045 123.305 121.223 0.062 0.000 2.559 54 L HA 0.073 4.413 4.340 -0.001 0.000 0.274 54 L C 0.206 177.079 176.870 0.006 0.000 1.205 54 L CA 1.055 55.914 54.840 0.031 0.000 0.907 54 L CB 0.142 42.215 42.059 0.024 0.000 1.153 54 L HN 0.280 nan 8.230 nan 0.000 0.490 55 S N 3.729 119.343 115.700 -0.143 0.000 2.720 55 S HA 0.904 5.373 4.470 -0.001 0.000 0.287 55 S C -1.264 173.090 174.600 -0.410 0.000 1.168 55 S CA -0.400 57.590 58.200 -0.351 0.000 0.832 55 S CB 0.939 63.838 63.200 -0.501 0.000 1.166 55 S HN 0.540 nan 8.310 nan 0.000 0.493 56 F N -0.944 118.762 119.950 -0.406 0.000 2.693 56 F HA 0.779 5.305 4.527 -0.000 0.000 0.309 56 F C -0.266 175.546 175.800 0.019 0.000 1.129 56 F CA -0.952 56.891 58.000 -0.263 0.000 0.948 56 F CB 0.759 39.534 39.000 -0.375 0.000 1.315 56 F HN 0.394 nan 8.300 nan 0.000 0.447 57 S N 0.473 116.345 115.700 0.286 0.000 2.646 57 S HA 0.303 4.772 4.470 -0.001 0.000 0.273 57 S C 0.833 175.412 174.600 -0.034 0.000 1.168 57 S CA -0.690 57.595 58.200 0.142 0.000 1.013 57 S CB 1.072 64.337 63.200 0.109 0.000 1.098 57 S HN 0.673 nan 8.310 nan 0.000 0.544 58 K N 1.669 121.992 120.400 -0.129 0.000 2.097 58 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 58 K C 1.129 177.462 176.600 -0.444 0.000 1.049 58 K CA 1.491 57.610 56.287 -0.281 0.000 0.933 58 K CB -0.358 32.032 32.500 -0.182 0.000 0.717 58 K HN 0.629 nan 8.250 nan 0.000 0.442 59 D N -1.666 118.578 120.400 -0.261 0.000 2.324 59 D HA -0.112 4.528 4.640 -0.001 0.000 0.235 59 D C -0.255 175.951 176.300 -0.157 0.000 1.095 59 D CA -0.150 53.722 54.000 -0.214 0.000 0.871 59 D CB -0.459 40.307 40.800 -0.058 0.000 0.906 59 D HN 0.445 nan 8.370 nan 0.000 0.522 60 W N -0.281 120.984 121.300 -0.058 0.000 1.440 60 W HA -0.288 4.372 4.660 -0.000 0.000 0.242 60 W C 0.486 176.801 176.519 -0.341 0.000 0.991 60 W CA 0.485 57.682 57.345 -0.246 0.000 0.407 60 W CB -2.380 26.892 29.460 -0.314 0.000 1.999 60 W HN 0.212 nan 8.180 nan 0.000 1.219 61 S N 1.121 116.803 115.700 -0.030 0.000 2.564 61 S HA 0.515 4.984 4.470 -0.001 0.000 0.278 61 S C -0.083 174.369 174.600 -0.246 0.000 1.333 61 S CA -0.509 57.640 58.200 -0.085 0.000 1.048 61 S CB 0.636 63.857 63.200 0.034 0.000 0.900 61 S HN 0.072 nan 8.310 nan 0.000 0.505 62 F N 2.053 121.805 119.950 -0.330 0.000 2.380 62 F HA 0.523 5.050 4.527 -0.001 0.000 0.325 62 F C 0.291 175.770 175.800 -0.536 0.000 1.136 62 F CA -0.457 57.192 58.000 -0.586 0.000 1.171 62 F CB 0.619 38.961 39.000 -1.098 0.000 1.230 62 F HN 0.746 nan 8.300 nan 0.000 0.554 63 Y N -0.386 119.912 120.300 -0.004 0.000 2.513 63 Y HA 0.821 5.371 4.550 -0.000 0.000 0.340 63 Y C -1.991 174.042 175.900 0.221 0.000 1.055 63 Y CA -1.868 56.285 58.100 0.089 0.000 1.020 63 Y CB 0.932 39.408 38.460 0.027 0.000 1.301 63 Y HN 0.453 nan 8.280 nan 0.000 0.453 64 L N 3.368 124.852 121.223 0.436 0.000 2.393 64 L HA 0.612 4.952 4.340 -0.001 0.000 0.260 64 L C -1.565 175.577 176.870 0.453 0.000 1.002 64 L CA -1.164 53.908 54.840 0.386 0.000 0.818 64 L CB 2.562 44.809 42.059 0.313 0.000 1.369 64 L HN 0.729 nan 8.230 nan 0.000 0.412 65 L N 1.416 122.894 121.223 0.425 0.000 2.305 65 L HA 0.545 4.885 4.340 -0.001 0.000 0.284 65 L C -1.400 175.643 176.870 0.287 0.000 1.013 65 L CA 0.045 55.164 54.840 0.465 0.000 0.819 65 L CB 0.926 43.249 42.059 0.440 0.000 1.227 65 L HN 0.266 nan 8.230 nan 0.000 0.417 66 Y N 5.359 125.808 120.300 0.248 0.000 2.387 66 Y HA 0.637 5.187 4.550 -0.001 0.000 0.336 66 Y C -0.633 175.340 175.900 0.123 0.000 1.067 66 Y CA -0.162 58.003 58.100 0.109 0.000 1.114 66 Y CB 1.506 39.986 38.460 0.033 0.000 1.208 66 Y HN 0.590 nan 8.280 nan 0.000 0.458 67 Y N -0.949 119.436 120.300 0.143 0.000 2.592 67 Y HA 0.746 5.296 4.550 -0.000 0.000 0.334 67 Y C -1.097 174.870 175.900 0.110 0.000 1.136 67 Y CA -1.208 56.939 58.100 0.078 0.000 1.042 67 Y CB 1.751 40.255 38.460 0.074 0.000 1.325 67 Y HN 0.536 nan 8.280 nan 0.000 0.457 68 T N 1.004 115.710 114.554 0.252 0.000 2.885 68 T HA 0.337 4.687 4.350 -0.001 0.000 0.322 68 T C -1.551 173.103 174.700 -0.077 0.000 1.387 68 T CA -0.697 61.464 62.100 0.100 0.000 1.041 68 T CB 1.526 70.375 68.868 -0.031 0.000 1.287 68 T HN 0.809 nan 8.240 nan 0.000 0.491 69 E N 1.991 122.006 120.200 -0.307 0.000 2.392 69 E HA 0.518 4.868 4.350 -0.001 0.000 0.264 69 E C -0.629 175.881 176.600 -0.150 0.000 1.024 69 E CA 0.007 56.044 56.400 -0.605 0.000 0.903 69 E CB 0.460 29.816 29.700 -0.574 0.000 0.963 69 E HN 0.427 nan 8.360 nan 0.000 0.432 70 F N -1.281 118.435 119.950 -0.391 0.000 2.719 70 F HA 0.434 4.961 4.527 -0.001 0.000 0.309 70 F C -1.423 174.240 175.800 -0.229 0.000 1.138 70 F CA -1.246 56.579 58.000 -0.291 0.000 0.943 70 F CB 1.004 39.745 39.000 -0.432 0.000 1.304 70 F HN 0.121 nan 8.300 nan 0.000 0.445 71 T N 4.576 118.867 114.554 -0.438 0.000 2.842 71 T HA 0.489 4.838 4.350 -0.001 0.000 0.308 71 T C -2.800 171.573 174.700 -0.546 0.000 1.041 71 T CA -1.122 60.683 62.100 -0.491 0.000 0.964 71 T CB 1.162 69.910 68.868 -0.200 0.000 0.972 71 T HN 0.450 nan 8.240 nan 0.000 0.460 72 P HA 0.345 nan 4.420 nan 0.000 0.271 72 P C -0.311 176.973 177.300 -0.025 0.000 1.218 72 P CA -0.119 62.777 63.100 -0.339 0.000 0.780 72 P CB 0.807 32.389 31.700 -0.198 0.000 0.901 73 T N 0.076 114.721 114.554 0.151 0.000 2.865 73 T HA 0.126 4.475 4.350 -0.001 0.000 0.294 73 T C 0.934 175.728 174.700 0.156 0.000 1.119 73 T CA -0.437 61.737 62.100 0.124 0.000 1.007 73 T CB 1.776 70.715 68.868 0.117 0.000 1.225 73 T HN 0.436 nan 8.240 nan 0.000 0.515 74 E N 0.673 120.932 120.200 0.099 0.000 2.152 74 E HA -0.070 4.279 4.350 -0.001 0.000 0.192 74 E C 1.724 178.376 176.600 0.087 0.000 0.983 74 E CA 0.976 57.425 56.400 0.081 0.000 0.818 74 E CB 0.161 29.890 29.700 0.049 0.000 0.758 74 E HN 0.390 nan 8.360 nan 0.000 0.467 75 K N 0.483 120.935 120.400 0.087 0.000 2.044 75 K HA -0.042 4.278 4.320 -0.001 0.000 0.204 75 K C 0.051 176.699 176.600 0.081 0.000 1.045 75 K CA 0.445 56.773 56.287 0.068 0.000 0.951 75 K CB 0.113 32.644 32.500 0.051 0.000 0.738 75 K HN 0.008 nan 8.250 nan 0.000 0.443 76 D N 2.733 123.201 120.400 0.114 0.000 2.458 76 D HA 0.000 4.640 4.640 -0.001 0.000 0.243 76 D C -0.511 175.850 176.300 0.103 0.000 1.146 76 D CA 0.715 54.754 54.000 0.065 0.000 0.877 76 D CB 0.959 41.831 40.800 0.120 0.000 1.176 76 D HN 0.219 nan 8.370 nan 0.000 0.461 77 E N 1.393 121.555 120.200 -0.063 0.000 2.191 77 E HA 0.433 4.783 4.350 -0.001 0.000 0.274 77 E C -0.825 175.666 176.600 -0.183 0.000 0.948 77 E CA -0.663 55.757 56.400 0.034 0.000 0.802 77 E CB 1.402 31.121 29.700 0.032 0.000 1.137 77 E HN 0.341 nan 8.360 nan 0.000 0.397 78 Y N 0.360 120.820 120.300 0.268 0.000 2.536 78 Y HA 0.722 5.272 4.550 -0.000 0.000 0.347 78 Y C -0.116 175.883 175.900 0.164 0.000 1.000 78 Y CA -0.761 57.436 58.100 0.161 0.000 1.051 78 Y CB 2.421 40.905 38.460 0.040 0.000 1.259 78 Y HN 0.651 nan 8.280 nan 0.000 0.468 79 A N 0.474 123.425 122.820 0.218 0.000 2.610 79 A HA 0.645 4.965 4.320 -0.001 0.000 0.291 79 A C -1.922 175.707 177.584 0.074 0.000 1.086 79 A CA -0.745 51.381 52.037 0.148 0.000 0.677 79 A CB 1.025 20.083 19.000 0.098 0.000 1.278 79 A HN 0.837 nan 8.150 nan 0.000 0.414 80 c N 0.786 119.419 118.600 0.055 0.000 2.417 80 c HA 0.871 5.441 4.570 -0.001 0.000 0.324 80 c C 0.014 174.094 174.090 -0.017 0.000 1.240 80 c CA -0.442 55.888 56.329 0.001 0.000 1.632 80 c CB 0.573 43.088 42.510 0.008 0.000 2.241 80 c HN 0.914 nan 8.230 nan 0.000 0.499 81 R N 4.750 125.216 120.500 -0.057 0.000 2.439 81 R HA 0.744 5.084 4.340 -0.001 0.000 0.310 81 R C -1.824 174.412 176.300 -0.107 0.000 0.955 81 R CA -0.332 55.731 56.100 -0.061 0.000 0.853 81 R CB 1.376 31.645 30.300 -0.051 0.000 1.171 81 R HN 0.649 nan 8.270 nan 0.000 0.449 82 V N 4.560 124.414 119.914 -0.100 0.000 2.555 82 V HA 0.454 4.573 4.120 -0.001 0.000 0.302 82 V C -0.377 175.659 176.094 -0.098 0.000 1.038 82 V CA -0.895 61.322 62.300 -0.138 0.000 0.887 82 V CB 1.914 33.648 31.823 -0.148 0.000 0.991 82 V HN 0.796 nan 8.190 nan 0.000 0.434 83 N N 2.382 121.022 118.700 -0.101 0.000 2.272 83 N HA 0.572 5.312 4.740 -0.001 0.000 0.305 83 N C -1.348 174.164 175.510 0.004 0.000 1.103 83 N CA -0.469 52.553 53.050 -0.048 0.000 0.791 83 N CB 2.338 40.792 38.487 -0.056 0.000 1.356 83 N HN 0.876 nan 8.380 nan 0.000 0.486 84 H N -0.201 118.810 119.070 -0.098 0.000 2.987 84 H HA 0.045 4.600 4.556 -0.000 0.000 0.316 84 H C 0.670 175.979 175.328 -0.032 0.000 1.380 84 H CA -0.403 55.595 56.048 -0.084 0.000 1.160 84 H CB 1.400 31.094 29.762 -0.113 0.000 1.865 84 H HN 0.250 nan 8.280 nan 0.000 0.521 85 V N 0.648 120.277 119.914 -0.473 0.000 2.469 85 V HA -0.180 3.940 4.120 -0.001 0.000 0.251 85 V C 2.011 178.096 176.094 -0.016 0.000 1.064 85 V CA 2.434 64.614 62.300 -0.199 0.000 1.066 85 V CB -1.600 30.092 31.823 -0.217 0.000 0.667 85 V HN 0.803 nan 8.190 nan 0.000 0.461 86 T N -1.536 113.109 114.554 0.150 0.000 3.113 86 T HA 0.202 4.551 4.350 -0.001 0.000 0.263 86 T C 0.515 175.285 174.700 0.117 0.000 1.143 86 T CA 0.399 62.604 62.100 0.176 0.000 1.090 86 T CB -0.737 68.293 68.868 0.270 0.000 0.922 86 T HN 0.488 nan 8.240 nan 0.000 0.521 87 L N 1.777 123.058 121.223 0.097 0.000 2.296 87 L HA 0.403 4.743 4.340 -0.001 0.000 0.286 87 L C 1.342 178.228 176.870 0.027 0.000 1.023 87 L CA -0.814 54.058 54.840 0.053 0.000 0.812 87 L CB 1.838 43.923 42.059 0.044 0.000 1.223 87 L HN 0.045 nan 8.230 nan 0.000 0.421 88 S N 1.619 117.331 115.700 0.020 0.000 2.383 88 S HA -0.142 4.327 4.470 -0.001 0.000 0.229 88 S C 0.466 175.068 174.600 0.003 0.000 1.030 88 S CA 0.912 59.118 58.200 0.010 0.000 1.002 88 S CB -0.358 62.848 63.200 0.009 0.000 0.829 88 S HN 0.771 nan 8.310 nan 0.000 0.467 89 Q N -0.256 119.546 119.800 0.003 0.000 2.565 89 Q HA 0.515 4.855 4.340 -0.001 0.000 0.294 89 Q C -3.529 172.468 176.000 -0.006 0.000 1.005 89 Q CA -2.724 53.077 55.803 -0.003 0.000 0.771 89 Q CB 0.412 29.148 28.738 -0.003 0.000 1.486 89 Q HN -0.120 nan 8.270 nan 0.000 0.422 90 P HA -0.037 nan 4.420 nan 0.000 0.261 90 P C -0.946 176.345 177.300 -0.016 0.000 1.173 90 P CA 0.231 63.318 63.100 -0.021 0.000 0.760 90 P CB 0.288 31.973 31.700 -0.026 0.000 0.783 91 K N 4.301 124.689 120.400 -0.020 0.000 2.234 91 K HA 0.397 4.717 4.320 -0.001 0.000 0.277 91 K C -0.836 175.757 176.600 -0.012 0.000 1.038 91 K CA -0.284 55.997 56.287 -0.011 0.000 0.888 91 K CB -0.148 32.346 32.500 -0.010 0.000 1.091 91 K HN 0.315 nan 8.250 nan 0.000 0.467 92 I N 4.831 125.402 120.570 0.001 0.000 2.354 92 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 92 I C -0.809 175.325 176.117 0.029 0.000 0.989 92 I CA -1.077 60.229 61.300 0.010 0.000 1.188 92 I CB 1.798 39.804 38.000 0.011 0.000 1.342 92 I HN 0.227 nan 8.210 nan 0.000 0.457 93 V N 6.649 126.589 119.914 0.044 0.000 2.444 93 V HA 0.336 4.456 4.120 -0.001 0.000 0.294 93 V C -0.107 176.052 176.094 0.108 0.000 1.022 93 V CA -0.988 61.355 62.300 0.072 0.000 0.850 93 V CB 1.674 33.546 31.823 0.082 0.000 0.992 93 V HN 0.619 nan 8.190 nan 0.000 0.426 94 K N 3.209 123.679 120.400 0.116 0.000 2.218 94 K HA 0.245 4.565 4.320 -0.001 0.000 0.276 94 K C -0.634 176.109 176.600 0.238 0.000 1.022 94 K CA -0.428 55.955 56.287 0.159 0.000 0.946 94 K CB 1.195 33.762 32.500 0.111 0.000 1.000 94 K HN 0.668 nan 8.250 nan 0.000 0.468 95 W N 4.261 125.624 121.300 0.105 0.000 2.356 95 W HA 0.044 4.704 4.660 -0.001 0.000 0.311 95 W C -0.492 176.103 176.519 0.128 0.000 1.328 95 W CA -0.092 57.328 57.345 0.125 0.000 1.251 95 W CB 0.365 29.917 29.460 0.154 0.000 1.280 95 W HN 0.448 nan 8.180 nan 0.000 0.524 96 D N 5.739 125.940 120.400 -0.331 0.000 2.344 96 D HA 0.144 4.783 4.640 -0.001 0.000 0.239 96 D C 1.421 177.244 176.300 -0.795 0.000 1.064 96 D CA -0.526 53.192 54.000 -0.470 0.000 0.829 96 D CB 1.301 42.000 40.800 -0.167 0.000 1.129 96 D HN 0.676 nan 8.370 nan 0.000 0.506 97 R N 2.352 122.290 120.500 -0.936 0.000 2.193 97 R HA -0.095 4.245 4.340 -0.001 0.000 0.229 97 R C -0.246 175.941 176.300 -0.187 0.000 1.110 97 R CA 1.233 56.947 56.100 -0.642 0.000 0.988 97 R CB -0.215 29.787 30.300 -0.496 0.000 0.871 97 R HN 0.208 nan 8.270 nan 0.000 0.458 98 D N 0.235 120.539 120.400 -0.159 0.000 2.336 98 D HA 0.191 4.830 4.640 -0.001 0.000 0.228 98 D C 0.180 176.469 176.300 -0.019 0.000 1.120 98 D CA 0.407 54.373 54.000 -0.057 0.000 0.839 98 D CB 0.309 41.075 40.800 -0.057 0.000 0.932 98 D HN 0.208 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.602 119.600 0.004 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.326 55.300 0.044 0.000 0.988 99 M CB 0.000 32.620 32.600 0.034 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411