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 3kpp_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.152 176.117 0.058 0.000 1.063 1 I CA 0.000 61.305 61.300 0.008 0.000 1.566 1 I CB 0.000 38.000 38.000 0.000 0.000 1.214 2 Q N 1.479 121.338 119.800 0.099 0.000 2.342 2 Q HA 0.773 5.132 4.340 0.030 0.000 0.267 2 Q C -1.233 174.882 176.000 0.192 0.000 1.038 2 Q CA -1.044 54.871 55.803 0.187 0.000 0.832 2 Q CB 2.886 31.726 28.738 0.171 0.000 1.323 2 Q HN 0.445 nan 8.270 nan 0.000 0.448 3 R N 0.908 121.573 120.500 0.275 0.000 2.621 3 R HA 0.418 4.776 4.340 0.030 0.000 0.292 3 R C -0.703 175.717 176.300 0.200 0.000 0.969 3 R CA -0.693 55.531 56.100 0.207 0.000 0.887 3 R CB 2.195 32.603 30.300 0.180 0.000 1.180 3 R HN 0.454 nan 8.270 nan 0.000 0.450 4 T N 3.941 118.570 114.554 0.126 0.000 2.856 4 T HA 0.290 4.658 4.350 0.030 0.000 0.292 4 T C -2.159 172.549 174.700 0.014 0.000 0.980 4 T CA -1.753 60.380 62.100 0.055 0.000 1.091 4 T CB 0.762 69.674 68.868 0.073 0.000 0.936 4 T HN 0.309 nan 8.240 nan 0.000 0.503 5 P HA 0.191 nan 4.420 nan 0.000 0.271 5 P C -0.640 176.671 177.300 0.018 0.000 1.216 5 P CA -0.234 62.860 63.100 -0.011 0.000 0.771 5 P CB 0.524 32.067 31.700 -0.262 0.000 0.864 6 K N 2.762 123.201 120.400 0.064 0.000 2.270 6 K HA 0.421 4.759 4.320 0.030 0.000 0.276 6 K C 0.086 176.707 176.600 0.035 0.000 1.023 6 K CA -0.261 56.055 56.287 0.048 0.000 0.955 6 K CB 0.347 32.882 32.500 0.058 0.000 0.975 6 K HN 0.451 nan 8.250 nan 0.000 0.471 7 I N 2.602 123.203 120.570 0.053 0.000 2.499 7 I HA 0.207 4.395 4.170 0.030 0.000 0.288 7 I C -0.739 175.462 176.117 0.139 0.000 1.048 7 I CA -0.684 60.659 61.300 0.072 0.000 1.062 7 I CB 1.937 39.959 38.000 0.037 0.000 1.238 7 I HN 0.427 nan 8.210 nan 0.000 0.426 8 Q N 5.390 125.330 119.800 0.233 0.000 2.323 8 Q HA 0.620 4.978 4.340 0.030 0.000 0.271 8 Q C -1.400 174.869 176.000 0.449 0.000 1.048 8 Q CA -0.859 55.141 55.803 0.328 0.000 0.792 8 Q CB 3.603 32.535 28.738 0.323 0.000 1.280 8 Q HN 0.413 nan 8.270 nan 0.000 0.441 9 V N 3.376 123.531 119.914 0.401 0.000 2.417 9 V HA 0.654 4.792 4.120 0.030 0.000 0.291 9 V C -0.937 175.464 176.094 0.512 0.000 1.024 9 V CA -0.700 61.792 62.300 0.320 0.000 0.861 9 V CB 0.120 32.092 31.823 0.248 0.000 0.985 9 V HN 0.765 nan 8.190 nan 0.000 0.436 10 Y N 1.609 122.006 120.300 0.161 0.000 2.713 10 Y HA 0.775 5.341 4.550 0.028 0.000 0.335 10 Y C -0.373 175.527 175.900 0.001 0.000 1.222 10 Y CA -1.258 56.990 58.100 0.246 0.000 1.061 10 Y CB 0.939 39.522 38.460 0.205 0.000 1.314 10 Y HN 0.563 nan 8.280 nan 0.000 0.453 11 S N 0.790 116.629 115.700 0.232 0.000 2.608 11 S HA 0.465 4.953 4.470 0.030 0.000 0.291 11 S C 0.740 175.436 174.600 0.160 0.000 1.146 11 S CA -0.525 57.716 58.200 0.069 0.000 1.043 11 S CB 2.265 65.630 63.200 0.275 0.000 1.037 11 S HN 1.042 nan 8.310 nan 0.000 0.520 12 R N 0.678 121.203 120.500 0.042 0.000 2.073 12 R HA -0.064 4.294 4.340 0.030 0.000 0.234 12 R C 0.112 176.317 176.300 -0.159 0.000 1.134 12 R CA 1.258 57.294 56.100 -0.106 0.000 0.952 12 R CB -0.208 29.923 30.300 -0.280 0.000 0.850 12 R HN 0.782 nan 8.270 nan 0.000 0.433 13 H N -0.327 118.852 119.070 0.182 0.000 2.616 13 H HA 0.351 4.926 4.556 0.031 0.000 0.353 13 H C -2.293 173.140 175.328 0.175 0.000 1.170 13 H CA -2.905 53.231 56.048 0.147 0.000 1.212 13 H CB 1.064 30.896 29.762 0.117 0.000 1.653 13 H HN 0.064 nan 8.280 nan 0.000 0.537 14 P HA 0.013 nan 4.420 nan 0.000 0.264 14 P C -0.556 176.883 177.300 0.232 0.000 1.183 14 P CA 0.038 63.273 63.100 0.225 0.000 0.763 14 P CB 0.326 32.118 31.700 0.153 0.000 0.807 15 A N 2.883 125.871 122.820 0.280 0.000 2.450 15 A HA 0.233 4.572 4.320 0.030 0.000 0.255 15 A C 0.236 177.915 177.584 0.158 0.000 1.096 15 A CA 0.080 52.290 52.037 0.287 0.000 0.778 15 A CB -0.217 19.099 19.000 0.526 0.000 1.031 15 A HN 0.593 nan 8.150 nan 0.000 0.494 16 E N 3.212 123.465 120.200 0.089 0.000 2.283 16 E HA 0.148 4.516 4.350 0.030 0.000 0.258 16 E C -0.988 175.619 176.600 0.012 0.000 0.893 16 E CA -0.808 55.620 56.400 0.046 0.000 0.798 16 E CB 0.579 30.295 29.700 0.027 0.000 1.242 16 E HN 0.758 nan 8.360 nan 0.000 0.414 17 N N 1.944 120.661 118.700 0.029 0.000 2.225 17 N HA -0.046 4.712 4.740 0.030 0.000 0.257 17 N C 1.075 176.576 175.510 -0.014 0.000 1.252 17 N CA 1.875 54.935 53.050 0.017 0.000 0.833 17 N CB 0.572 39.079 38.487 0.034 0.000 1.068 17 N HN 0.902 nan 8.380 nan 0.000 0.468 18 G N 0.714 109.494 108.800 -0.033 0.000 2.189 18 G HA2 -0.347 3.631 3.960 0.030 0.000 0.267 18 G HA3 -0.347 3.631 3.960 0.030 0.000 0.267 18 G C 0.219 175.079 174.900 -0.065 0.000 0.975 18 G CA 0.916 45.990 45.100 -0.042 0.000 0.644 18 G HN 0.705 nan 8.290 nan 0.000 0.537 19 K N 0.915 121.262 120.400 -0.087 0.000 2.265 19 K HA 0.591 4.929 4.320 0.030 0.000 0.267 19 K C 0.630 177.133 176.600 -0.161 0.000 0.994 19 K CA -0.068 56.162 56.287 -0.094 0.000 0.860 19 K CB 1.035 33.500 32.500 -0.059 0.000 1.099 19 K HN 0.129 nan 8.250 nan 0.000 0.448 20 S N 3.373 118.986 115.700 -0.145 0.000 2.563 20 S HA 0.065 4.553 4.470 0.030 0.000 0.284 20 S C -0.290 174.226 174.600 -0.140 0.000 1.331 20 S CA 0.025 58.114 58.200 -0.185 0.000 1.047 20 S CB 0.176 63.298 63.200 -0.130 0.000 0.859 20 S HN 0.841 nan 8.310 nan 0.000 0.514 21 N N 1.305 119.889 118.700 -0.194 0.000 3.378 21 N HA 0.460 5.218 4.740 0.030 0.000 0.294 21 N C -2.154 173.353 175.510 -0.005 0.000 1.544 21 N CA -0.559 52.506 53.050 0.026 0.000 0.872 21 N CB 0.550 39.002 38.487 -0.058 0.000 1.670 21 N HN 0.509 nan 8.380 nan 0.000 0.551 22 F N 0.878 120.960 119.950 0.219 0.000 2.529 22 F HA 0.506 5.051 4.527 0.029 0.000 0.320 22 F C -0.159 175.559 175.800 -0.137 0.000 1.118 22 F CA -0.759 57.304 58.000 0.105 0.000 0.915 22 F CB 1.636 40.628 39.000 -0.013 0.000 1.161 22 F HN 0.237 nan 8.300 nan 0.000 0.445 23 L N 5.148 126.113 121.223 -0.431 0.000 2.264 23 L HA 0.514 4.872 4.340 0.030 0.000 0.289 23 L C -0.896 175.690 176.870 -0.474 0.000 1.044 23 L CA -0.143 54.092 54.840 -1.009 0.000 0.807 23 L CB 0.215 41.226 42.059 -1.747 0.000 1.192 23 L HN 0.446 nan 8.230 nan 0.000 0.425 24 N N 3.670 122.035 118.700 -0.559 0.000 2.361 24 N HA 0.426 5.184 4.740 0.030 0.000 0.302 24 N C -1.408 173.862 175.510 -0.400 0.000 1.074 24 N CA -0.334 52.427 53.050 -0.481 0.000 0.850 24 N CB 1.869 39.782 38.487 -0.957 0.000 1.228 24 N HN 0.622 nan 8.380 nan 0.000 0.491 25 c N 3.199 121.761 118.600 -0.064 0.000 2.322 25 c HA 0.448 5.036 4.570 0.030 0.000 0.324 25 c C -1.083 173.202 174.090 0.326 0.000 1.249 25 c CA -0.724 55.666 56.329 0.101 0.000 1.453 25 c CB -1.076 41.472 42.510 0.063 0.000 2.145 25 c HN 0.669 nan 8.230 nan 0.000 0.466 26 Y N 6.664 127.136 120.300 0.287 0.000 2.342 26 Y HA 0.582 5.154 4.550 0.036 0.000 0.338 26 Y C -0.124 175.951 175.900 0.291 0.000 0.965 26 Y CA -0.690 57.618 58.100 0.346 0.000 1.159 26 Y CB 1.249 39.968 38.460 0.431 0.000 1.157 26 Y HN 0.656 nan 8.280 nan 0.000 0.486 27 V N 3.664 123.557 119.914 -0.036 0.000 2.435 27 V HA 0.925 5.063 4.120 0.030 0.000 0.290 27 V C -0.454 175.629 176.094 -0.019 0.000 1.030 27 V CA -0.300 61.973 62.300 -0.045 0.000 0.881 27 V CB 0.789 32.568 31.823 -0.074 0.000 0.983 27 V HN 0.824 nan 8.190 nan 0.000 0.445 28 S N 1.930 117.652 115.700 0.037 0.000 2.607 28 S HA 0.865 5.353 4.470 0.030 0.000 0.273 28 S C 0.618 175.338 174.600 0.199 0.000 1.148 28 S CA 0.009 58.253 58.200 0.074 0.000 0.833 28 S CB 1.334 64.409 63.200 -0.210 0.000 1.130 28 S HN 2.617 nan 8.310 nan 0.000 0.470 29 G N 0.272 109.127 108.800 0.092 0.000 2.162 29 G HA2 -0.194 3.784 3.960 0.030 0.000 0.260 29 G HA3 -0.194 3.784 3.960 0.030 0.000 0.260 29 G C -0.187 174.788 174.900 0.124 0.000 0.976 29 G CA 0.513 45.664 45.100 0.084 0.000 0.655 29 G HN 1.642 nan 8.290 nan 0.000 0.533 30 F N -0.580 119.414 119.950 0.072 0.000 2.440 30 F HA 0.907 5.450 4.527 0.027 0.000 0.328 30 F C 0.113 176.082 175.800 0.282 0.000 1.070 30 F CA -1.560 56.454 58.000 0.023 0.000 1.011 30 F CB 1.431 40.259 39.000 -0.285 0.000 1.226 30 F HN 0.183 nan 8.300 nan 0.000 0.491 31 H N 1.594 120.909 119.070 0.410 0.000 3.151 31 H HA 0.279 4.850 4.556 0.026 0.000 0.333 31 H C -3.023 172.590 175.328 0.475 0.000 1.093 31 H CA -1.399 54.916 56.048 0.445 0.000 1.342 31 H CB 2.924 32.809 29.762 0.206 0.000 1.983 31 H HN 0.496 nan 8.280 nan 0.000 0.503 32 P HA 0.026 nan 4.420 nan 0.000 0.282 32 P C 0.648 178.072 177.300 0.208 0.000 1.286 32 P CA -0.018 63.182 63.100 0.166 0.000 0.777 32 P CB 0.892 32.655 31.700 0.104 0.000 1.184 33 S N -2.562 113.008 115.700 -0.217 0.000 2.446 33 S HA -0.009 4.480 4.470 0.030 0.000 0.225 33 S C 0.527 175.131 174.600 0.006 0.000 1.016 33 S CA 0.185 58.122 58.200 -0.438 0.000 0.943 33 S CB -0.873 61.579 63.200 -1.246 0.000 0.786 33 S HN 0.319 nan 8.310 nan 0.000 0.508 34 D N 1.761 122.144 120.400 -0.028 0.000 2.487 34 D HA 0.395 5.053 4.640 0.030 0.000 0.243 34 D C -0.497 175.817 176.300 0.024 0.000 1.154 34 D CA 0.680 54.663 54.000 -0.029 0.000 0.876 34 D CB 0.521 41.278 40.800 -0.073 0.000 1.161 34 D HN 0.413 nan 8.370 nan 0.000 0.478 35 I N 1.070 121.619 120.570 -0.035 0.000 2.841 35 I HA 0.171 4.360 4.170 0.030 0.000 0.298 35 I C -1.190 174.842 176.117 -0.142 0.000 1.304 35 I CA -0.690 60.541 61.300 -0.114 0.000 1.019 35 I CB 1.847 39.612 38.000 -0.391 0.000 1.282 35 I HN 0.130 nan 8.210 nan 0.000 0.432 36 E N 5.919 126.015 120.200 -0.173 0.000 2.145 36 E HA 0.571 4.939 4.350 0.030 0.000 0.270 36 E C -1.495 174.921 176.600 -0.307 0.000 0.906 36 E CA -0.712 55.574 56.400 -0.191 0.000 0.761 36 E CB 2.662 32.285 29.700 -0.127 0.000 1.116 36 E HN 0.237 nan 8.360 nan 0.000 0.408 37 V N 3.748 123.376 119.914 -0.476 0.000 2.524 37 V HA 0.247 4.385 4.120 0.030 0.000 0.297 37 V C -0.854 174.948 176.094 -0.486 0.000 1.035 37 V CA -0.904 61.006 62.300 -0.651 0.000 0.867 37 V CB 1.812 32.837 31.823 -1.331 0.000 1.004 37 V HN 0.660 nan 8.190 nan 0.000 0.426 38 D N 4.453 124.690 120.400 -0.272 0.000 2.248 38 D HA 0.586 5.244 4.640 0.030 0.000 0.246 38 D C -0.527 175.705 176.300 -0.113 0.000 1.027 38 D CA -0.312 53.596 54.000 -0.154 0.000 0.853 38 D CB 2.926 43.670 40.800 -0.094 0.000 1.243 38 D HN 0.302 nan 8.370 nan 0.000 0.462 39 L N 1.825 123.008 121.223 -0.066 0.000 2.289 39 L HA 0.446 4.805 4.340 0.030 0.000 0.285 39 L C -0.228 176.643 176.870 0.000 0.000 1.049 39 L CA -0.669 54.150 54.840 -0.035 0.000 0.804 39 L CB 0.894 42.925 42.059 -0.046 0.000 1.195 39 L HN 0.113 nan 8.230 nan 0.000 0.428 40 L N 3.940 125.179 121.223 0.027 0.000 2.346 40 L HA 0.540 4.898 4.340 0.030 0.000 0.276 40 L C -0.290 176.601 176.870 0.034 0.000 1.006 40 L CA -0.614 54.239 54.840 0.022 0.000 0.817 40 L CB 1.925 43.986 42.059 0.004 0.000 1.272 40 L HN 0.520 nan 8.230 nan 0.000 0.421 41 K N 3.696 124.075 120.400 -0.034 0.000 2.394 41 K HA 0.278 4.616 4.320 0.030 0.000 0.260 41 K C -0.363 176.120 176.600 -0.196 0.000 0.967 41 K CA -0.474 55.673 56.287 -0.233 0.000 0.855 41 K CB 0.640 33.066 32.500 -0.125 0.000 1.101 41 K HN 0.653 nan 8.250 nan 0.000 0.433 42 N N 3.426 121.983 118.700 -0.238 0.000 2.725 42 N HA -0.221 4.537 4.740 0.030 0.000 0.251 42 N C 0.525 175.994 175.510 -0.069 0.000 1.031 42 N CA 1.407 54.380 53.050 -0.128 0.000 0.720 42 N CB -1.190 37.230 38.487 -0.112 0.000 0.930 42 N HN 1.124 nan 8.380 nan 0.000 0.543 43 G N -1.440 107.328 108.800 -0.053 0.000 2.212 43 G HA2 -0.326 3.652 3.960 0.030 0.000 0.266 43 G HA3 -0.326 3.652 3.960 0.030 0.000 0.266 43 G C -0.145 174.740 174.900 -0.025 0.000 0.978 43 G CA 0.766 45.849 45.100 -0.029 0.000 0.632 43 G HN 0.464 nan 8.290 nan 0.000 0.537 44 E N 0.117 120.298 120.200 -0.031 0.000 2.202 44 E HA 0.424 4.792 4.350 0.030 0.000 0.272 44 E C 0.452 177.044 176.600 -0.015 0.000 0.951 44 E CA -0.961 55.427 56.400 -0.021 0.000 0.813 44 E CB 1.273 30.960 29.700 -0.020 0.000 1.151 44 E HN 0.435 nan 8.360 nan 0.000 0.398 45 R N 2.951 123.444 120.500 -0.012 0.000 2.449 45 R HA 0.150 4.509 4.340 0.030 0.000 0.296 45 R C -0.061 176.240 176.300 0.002 0.000 1.047 45 R CA -0.212 55.883 56.100 -0.009 0.000 1.018 45 R CB 0.082 30.373 30.300 -0.014 0.000 0.962 45 R HN 0.474 nan 8.270 nan 0.000 0.428 46 I N 4.201 124.778 120.570 0.012 0.000 2.556 46 I HA 0.001 4.189 4.170 0.030 0.000 0.284 46 I C 0.689 176.813 176.117 0.011 0.000 1.114 46 I CA 0.345 61.659 61.300 0.023 0.000 1.418 46 I CB 0.930 38.953 38.000 0.038 0.000 1.394 46 I HN 0.546 nan 8.210 nan 0.000 0.552 47 E N 6.134 126.341 120.200 0.011 0.000 2.349 47 E HA 0.178 4.547 4.350 0.030 0.000 0.265 47 E C -0.257 176.345 176.600 0.004 0.000 1.064 47 E CA -0.606 55.798 56.400 0.007 0.000 0.886 47 E CB 0.590 30.294 29.700 0.007 0.000 1.036 47 E HN 0.375 nan 8.360 nan 0.000 0.413 48 K N -0.500 119.902 120.400 0.002 0.000 3.125 48 K HA -0.162 4.176 4.320 0.030 0.000 0.268 48 K C -0.687 175.894 176.600 -0.031 0.000 1.078 48 K CA -0.072 56.210 56.287 -0.008 0.000 0.775 48 K CB -1.835 30.661 32.500 -0.008 0.000 1.253 48 K HN 0.229 nan 8.250 nan 0.000 0.486 49 V N 1.506 121.409 119.914 -0.019 0.000 2.637 49 V HA 0.005 4.143 4.120 0.030 0.000 0.296 49 V C 1.116 177.145 176.094 -0.109 0.000 1.046 49 V CA 0.367 62.636 62.300 -0.052 0.000 1.066 49 V CB 1.065 32.907 31.823 0.033 0.000 0.968 49 V HN 0.200 nan 8.190 nan 0.000 0.483 50 E N 3.059 123.029 120.200 -0.384 0.000 2.239 50 E HA 0.657 5.026 4.350 0.030 0.000 0.261 50 E C -1.065 175.209 176.600 -0.544 0.000 1.016 50 E CA -0.658 55.428 56.400 -0.522 0.000 0.882 50 E CB 1.734 31.027 29.700 -0.678 0.000 1.190 50 E HN 0.974 nan 8.360 nan 0.000 0.415 51 H N -2.744 116.092 119.070 -0.390 0.000 3.016 51 H HA 0.368 4.944 4.556 0.033 0.000 0.362 51 H C -0.839 174.453 175.328 -0.059 0.000 1.233 51 H CA -1.065 54.772 56.048 -0.353 0.000 1.124 51 H CB 0.730 29.858 29.762 -1.057 0.000 1.850 51 H HN 0.424 nan 8.280 nan 0.000 0.549 52 S N 0.710 116.494 115.700 0.141 0.000 2.589 52 S HA 0.067 4.555 4.470 0.030 0.000 0.265 52 S C -0.254 174.411 174.600 0.109 0.000 1.342 52 S CA -0.635 57.636 58.200 0.118 0.000 1.005 52 S CB 0.369 63.669 63.200 0.168 0.000 0.909 52 S HN 0.674 nan 8.310 nan 0.000 0.555 53 D N 0.956 121.391 120.400 0.059 0.000 2.389 53 D HA 0.133 4.791 4.640 0.030 0.000 0.247 53 D C 0.139 176.472 176.300 0.055 0.000 1.128 53 D CA -0.297 53.734 54.000 0.052 0.000 0.884 53 D CB 0.557 41.370 40.800 0.021 0.000 1.194 53 D HN 0.485 nan 8.370 nan 0.000 0.441 54 L N 2.473 123.736 121.223 0.067 0.000 2.628 54 L HA -0.054 4.304 4.340 0.030 0.000 0.274 54 L C -0.223 176.667 176.870 0.032 0.000 1.209 54 L CA 1.002 55.873 54.840 0.051 0.000 0.930 54 L CB -0.040 42.038 42.059 0.032 0.000 1.183 54 L HN 0.256 nan 8.230 nan 0.000 0.492 55 S N 4.183 119.812 115.700 -0.118 0.000 2.732 55 S HA 0.877 5.365 4.470 0.030 0.000 0.293 55 S C -0.983 173.441 174.600 -0.294 0.000 1.159 55 S CA -0.413 57.594 58.200 -0.321 0.000 0.847 55 S CB 1.740 64.574 63.200 -0.610 0.000 1.169 55 S HN 0.543 nan 8.310 nan 0.000 0.501 56 F N -1.528 118.221 119.950 -0.336 0.000 2.693 56 F HA 0.812 5.357 4.527 0.030 0.000 0.309 56 F C -0.470 175.375 175.800 0.076 0.000 1.129 56 F CA -0.995 56.884 58.000 -0.202 0.000 0.948 56 F CB 0.609 39.385 39.000 -0.374 0.000 1.315 56 F HN 0.432 nan 8.300 nan 0.000 0.447 57 S N 0.518 116.404 115.700 0.310 0.000 2.686 57 S HA 0.311 4.800 4.470 0.030 0.000 0.270 57 S C 0.805 175.397 174.600 -0.014 0.000 1.194 57 S CA -0.940 57.345 58.200 0.143 0.000 0.990 57 S CB 1.170 64.436 63.200 0.109 0.000 1.029 57 S HN 0.698 nan 8.310 nan 0.000 0.560 58 K N 1.003 121.323 120.400 -0.133 0.000 2.280 58 K HA -0.116 4.222 4.320 0.030 0.000 0.202 58 K C 0.759 177.078 176.600 -0.468 0.000 1.047 58 K CA 1.321 57.428 56.287 -0.300 0.000 0.942 58 K CB -0.264 32.110 32.500 -0.209 0.000 0.739 58 K HN 0.621 nan 8.250 nan 0.000 0.457 59 D N -1.099 119.138 120.400 -0.271 0.000 2.319 59 D HA -0.119 4.539 4.640 0.030 0.000 0.230 59 D C -0.091 176.144 176.300 -0.109 0.000 1.094 59 D CA -0.180 53.690 54.000 -0.216 0.000 0.856 59 D CB -0.410 40.355 40.800 -0.059 0.000 0.915 59 D HN 0.378 nan 8.370 nan 0.000 0.517 60 W N 0.193 121.484 121.300 -0.016 0.000 1.828 60 W HA -0.285 4.391 4.660 0.026 0.000 0.253 60 W C 0.379 176.682 176.519 -0.361 0.000 1.019 60 W CA 0.444 57.659 57.345 -0.216 0.000 0.447 60 W CB -2.435 26.842 29.460 -0.305 0.000 2.033 60 W HN 0.196 nan 8.180 nan 0.000 1.268 61 S N 0.675 116.360 115.700 -0.025 0.000 2.580 61 S HA 0.625 5.113 4.470 0.030 0.000 0.274 61 S C -0.209 174.229 174.600 -0.270 0.000 1.329 61 S CA -0.681 57.446 58.200 -0.122 0.000 1.036 61 S CB 0.899 64.096 63.200 -0.005 0.000 0.919 61 S HN 0.062 nan 8.310 nan 0.000 0.515 62 F N 1.641 121.365 119.950 -0.376 0.000 2.370 62 F HA 0.563 5.105 4.527 0.025 0.000 0.324 62 F C 0.234 175.668 175.800 -0.610 0.000 1.116 62 F CA -0.593 57.046 58.000 -0.601 0.000 1.123 62 F CB 0.751 39.174 39.000 -0.962 0.000 1.238 62 F HN 0.760 nan 8.300 nan 0.000 0.536 63 Y N -0.490 119.794 120.300 -0.026 0.000 2.534 63 Y HA 0.835 5.402 4.550 0.027 0.000 0.345 63 Y C -2.030 174.048 175.900 0.297 0.000 1.031 63 Y CA -1.854 56.311 58.100 0.108 0.000 1.022 63 Y CB 1.207 39.722 38.460 0.091 0.000 1.292 63 Y HN 0.466 nan 8.280 nan 0.000 0.459 64 L N 3.659 125.197 121.223 0.525 0.000 2.472 64 L HA 0.494 4.852 4.340 0.030 0.000 0.260 64 L C -1.714 175.471 176.870 0.525 0.000 0.963 64 L CA -1.042 54.065 54.840 0.444 0.000 0.829 64 L CB 2.585 44.879 42.059 0.392 0.000 1.348 64 L HN 0.736 nan 8.230 nan 0.000 0.408 65 L N 2.498 123.994 121.223 0.456 0.000 2.287 65 L HA 0.543 4.901 4.340 0.030 0.000 0.287 65 L C -1.341 175.731 176.870 0.336 0.000 1.022 65 L CA 0.052 55.177 54.840 0.475 0.000 0.814 65 L CB 0.946 43.222 42.059 0.362 0.000 1.217 65 L HN 0.259 nan 8.230 nan 0.000 0.420 66 Y N 5.404 125.891 120.300 0.312 0.000 2.387 66 Y HA 0.638 5.208 4.550 0.034 0.000 0.336 66 Y C -0.690 175.336 175.900 0.210 0.000 1.067 66 Y CA -0.193 58.034 58.100 0.212 0.000 1.114 66 Y CB 1.543 40.048 38.460 0.075 0.000 1.208 66 Y HN 0.581 nan 8.280 nan 0.000 0.458 67 Y N -0.867 119.517 120.300 0.139 0.000 2.558 67 Y HA 0.716 5.283 4.550 0.029 0.000 0.333 67 Y C -1.111 174.856 175.900 0.111 0.000 1.125 67 Y CA -1.256 56.883 58.100 0.065 0.000 1.039 67 Y CB 1.614 40.094 38.460 0.033 0.000 1.331 67 Y HN 0.526 nan 8.280 nan 0.000 0.456 68 T N 1.478 116.125 114.554 0.154 0.000 2.923 68 T HA 0.308 4.676 4.350 0.030 0.000 0.311 68 T C -1.347 173.360 174.700 0.013 0.000 1.183 68 T CA -0.672 61.471 62.100 0.072 0.000 1.020 68 T CB 1.536 70.381 68.868 -0.038 0.000 1.165 68 T HN 0.809 nan 8.240 nan 0.000 0.482 69 E N 2.099 122.187 120.200 -0.186 0.000 2.413 69 E HA 0.423 4.791 4.350 0.030 0.000 0.263 69 E C -0.798 175.727 176.600 -0.125 0.000 1.015 69 E CA 0.228 56.315 56.400 -0.521 0.000 0.916 69 E CB 0.414 29.835 29.700 -0.464 0.000 0.947 69 E HN 0.434 nan 8.360 nan 0.000 0.440 70 F N -0.847 118.854 119.950 -0.414 0.000 2.665 70 F HA 0.352 4.899 4.527 0.033 0.000 0.308 70 F C -1.302 174.343 175.800 -0.258 0.000 1.112 70 F CA -1.138 56.675 58.000 -0.312 0.000 0.972 70 F CB 1.163 39.878 39.000 -0.475 0.000 1.295 70 F HN 0.040 nan 8.300 nan 0.000 0.440 71 T N 5.162 119.461 114.554 -0.425 0.000 2.874 71 T HA 0.434 4.802 4.350 0.030 0.000 0.321 71 T C -2.774 171.660 174.700 -0.444 0.000 1.075 71 T CA -1.164 60.654 62.100 -0.470 0.000 0.966 71 T CB 0.932 69.682 68.868 -0.196 0.000 1.001 71 T HN 0.435 nan 8.240 nan 0.000 0.476 72 P HA 0.197 nan 4.420 nan 0.000 0.268 72 P C -0.075 177.239 177.300 0.024 0.000 1.205 72 P CA -0.112 62.861 63.100 -0.211 0.000 0.771 72 P CB 0.626 32.254 31.700 -0.120 0.000 0.858 73 T N -1.850 112.809 114.554 0.176 0.000 2.888 73 T HA 0.285 4.653 4.350 0.030 0.000 0.288 73 T C 1.112 175.901 174.700 0.148 0.000 1.063 73 T CA -0.511 61.662 62.100 0.122 0.000 1.010 73 T CB 1.605 70.532 68.868 0.099 0.000 1.214 73 T HN 0.282 nan 8.240 nan 0.000 0.533 74 E N 0.615 120.871 120.200 0.093 0.000 2.058 74 E HA -0.126 4.242 4.350 0.030 0.000 0.194 74 E C 1.739 178.388 176.600 0.082 0.000 0.997 74 E CA 1.598 58.044 56.400 0.076 0.000 0.801 74 E CB -0.150 29.577 29.700 0.046 0.000 0.746 74 E HN 0.520 nan 8.360 nan 0.000 0.450 75 K N 0.521 120.966 120.400 0.075 0.000 2.211 75 K HA 0.037 4.375 4.320 0.030 0.000 0.201 75 K C -0.122 176.514 176.600 0.060 0.000 1.052 75 K CA 0.339 56.660 56.287 0.055 0.000 0.973 75 K CB -0.073 32.448 32.500 0.035 0.000 0.766 75 K HN 0.227 nan 8.250 nan 0.000 0.466 76 D N 2.656 123.111 120.400 0.092 0.000 2.383 76 D HA 0.033 4.691 4.640 0.030 0.000 0.252 76 D C -0.149 176.180 176.300 0.049 0.000 1.166 76 D CA 0.506 54.521 54.000 0.025 0.000 0.879 76 D CB 0.773 41.606 40.800 0.055 0.000 1.164 76 D HN 0.046 nan 8.370 nan 0.000 0.462 77 E N 1.757 121.898 120.200 -0.099 0.000 2.175 77 E HA 0.302 4.670 4.350 0.030 0.000 0.278 77 E C -0.745 175.742 176.600 -0.188 0.000 0.969 77 E CA -0.560 55.839 56.400 -0.001 0.000 0.796 77 E CB 1.206 30.911 29.700 0.008 0.000 1.104 77 E HN 0.347 nan 8.360 nan 0.000 0.395 78 Y N 0.530 121.001 120.300 0.286 0.000 2.524 78 Y HA 0.681 5.248 4.550 0.029 0.000 0.344 78 Y C 0.148 176.161 175.900 0.189 0.000 1.012 78 Y CA -0.733 57.488 58.100 0.203 0.000 1.068 78 Y CB 2.195 40.741 38.460 0.143 0.000 1.249 78 Y HN 0.586 nan 8.280 nan 0.000 0.468 79 A N 0.452 123.415 122.820 0.238 0.000 2.602 79 A HA 0.698 5.036 4.320 0.030 0.000 0.290 79 A C -1.850 175.780 177.584 0.078 0.000 1.114 79 A CA -0.732 51.398 52.037 0.155 0.000 0.683 79 A CB 1.131 20.189 19.000 0.097 0.000 1.281 79 A HN 0.821 nan 8.150 nan 0.000 0.416 80 c N 0.401 119.032 118.600 0.052 0.000 2.417 80 c HA 0.861 5.449 4.570 0.030 0.000 0.324 80 c C -0.013 174.064 174.090 -0.021 0.000 1.240 80 c CA -0.454 55.872 56.329 -0.006 0.000 1.632 80 c CB 0.723 43.231 42.510 -0.004 0.000 2.241 80 c HN 0.890 nan 8.230 nan 0.000 0.499 81 R N 4.287 124.750 120.500 -0.062 0.000 2.480 81 R HA 0.766 5.125 4.340 0.030 0.000 0.306 81 R C -1.881 174.351 176.300 -0.115 0.000 0.958 81 R CA -0.336 55.724 56.100 -0.066 0.000 0.861 81 R CB 1.447 31.715 30.300 -0.053 0.000 1.171 81 R HN 0.630 nan 8.270 nan 0.000 0.445 82 V N 4.366 124.218 119.914 -0.103 0.000 2.487 82 V HA 0.391 4.529 4.120 0.030 0.000 0.298 82 V C -0.630 175.405 176.094 -0.099 0.000 1.028 82 V CA -0.948 61.267 62.300 -0.141 0.000 0.860 82 V CB 1.776 33.508 31.823 -0.152 0.000 0.991 82 V HN 0.727 nan 8.190 nan 0.000 0.427 83 N N 2.442 121.079 118.700 -0.105 0.000 2.319 83 N HA 0.544 5.303 4.740 0.030 0.000 0.305 83 N C -1.270 174.232 175.510 -0.014 0.000 1.103 83 N CA -0.418 52.599 53.050 -0.054 0.000 0.815 83 N CB 1.703 40.155 38.487 -0.058 0.000 1.288 83 N HN 0.904 nan 8.380 nan 0.000 0.493 84 H N 1.430 120.439 119.070 -0.102 0.000 3.046 84 H HA 0.163 4.727 4.556 0.014 0.000 0.361 84 H C 0.250 175.557 175.328 -0.036 0.000 1.235 84 H CA -0.516 55.479 56.048 -0.089 0.000 1.146 84 H CB 1.782 31.483 29.762 -0.101 0.000 1.859 84 H HN 0.275 nan 8.280 nan 0.000 0.548 85 V N 2.990 122.599 119.914 -0.508 0.000 2.380 85 V HA -0.257 3.881 4.120 0.030 0.000 0.251 85 V C 2.184 178.228 176.094 -0.083 0.000 1.063 85 V CA 3.217 65.353 62.300 -0.272 0.000 1.055 85 V CB -0.676 30.971 31.823 -0.294 0.000 0.657 85 V HN 0.931 nan 8.190 nan 0.000 0.455 86 T N -1.911 112.679 114.554 0.060 0.000 3.098 86 T HA 0.063 4.431 4.350 0.030 0.000 0.266 86 T C 0.555 175.322 174.700 0.111 0.000 1.145 86 T CA 0.487 62.686 62.100 0.165 0.000 1.092 86 T CB -0.521 68.532 68.868 0.308 0.000 0.908 86 T HN 0.400 nan 8.240 nan 0.000 0.526 87 L N 2.255 123.530 121.223 0.086 0.000 2.305 87 L HA 0.400 4.758 4.340 0.030 0.000 0.284 87 L C 1.447 178.329 176.870 0.020 0.000 1.013 87 L CA -0.695 54.175 54.840 0.051 0.000 0.819 87 L CB 1.823 43.910 42.059 0.048 0.000 1.227 87 L HN 0.157 nan 8.230 nan 0.000 0.417 88 S N 1.667 117.377 115.700 0.016 0.000 2.453 88 S HA -0.001 4.487 4.470 0.030 0.000 0.231 88 S C 0.525 175.125 174.600 -0.000 0.000 1.005 88 S CA 0.325 58.529 58.200 0.005 0.000 0.949 88 S CB 0.003 63.207 63.200 0.007 0.000 0.774 88 S HN 0.732 nan 8.310 nan 0.000 0.510 89 Q N 0.652 120.453 119.800 0.002 0.000 2.416 89 Q HA 0.526 4.884 4.340 0.030 0.000 0.281 89 Q C -3.196 172.800 176.000 -0.006 0.000 1.067 89 Q CA -2.492 53.309 55.803 -0.004 0.000 0.809 89 Q CB 1.711 30.448 28.738 -0.002 0.000 1.418 89 Q HN 0.061 nan 8.270 nan 0.000 0.411 90 P HA -0.002 nan 4.420 nan 0.000 0.268 90 P C -1.108 176.183 177.300 -0.016 0.000 1.204 90 P CA 0.010 63.096 63.100 -0.023 0.000 0.768 90 P CB 0.525 32.206 31.700 -0.031 0.000 0.842 91 K N 3.265 123.653 120.400 -0.020 0.000 2.211 91 K HA 0.430 4.768 4.320 0.030 0.000 0.275 91 K C -0.503 176.090 176.600 -0.012 0.000 1.024 91 K CA -0.502 55.779 56.287 -0.011 0.000 0.887 91 K CB 0.401 32.895 32.500 -0.009 0.000 1.084 91 K HN 0.422 nan 8.250 nan 0.000 0.463 92 I N 4.267 124.838 120.570 0.001 0.000 2.354 92 I HA 0.243 4.431 4.170 0.030 0.000 0.292 92 I C -0.698 175.436 176.117 0.028 0.000 0.989 92 I CA -1.100 60.205 61.300 0.010 0.000 1.188 92 I CB 1.821 39.828 38.000 0.011 0.000 1.342 92 I HN 0.198 nan 8.210 nan 0.000 0.457 93 V N 6.557 126.497 119.914 0.043 0.000 2.407 93 V HA 0.301 4.440 4.120 0.030 0.000 0.291 93 V C 0.059 176.216 176.094 0.105 0.000 1.018 93 V CA -0.956 61.386 62.300 0.070 0.000 0.842 93 V CB 1.500 33.370 31.823 0.079 0.000 0.996 93 V HN 0.647 nan 8.190 nan 0.000 0.426 94 K N 3.063 123.528 120.400 0.109 0.000 2.237 94 K HA 0.196 4.534 4.320 0.030 0.000 0.270 94 K C -0.467 176.270 176.600 0.227 0.000 1.015 94 K CA -0.391 55.987 56.287 0.150 0.000 0.949 94 K CB 1.073 33.635 32.500 0.102 0.000 0.976 94 K HN 0.673 nan 8.250 nan 0.000 0.472 95 W N 3.383 124.744 121.300 0.101 0.000 2.238 95 W HA 0.079 4.755 4.660 0.027 0.000 0.321 95 W C -0.544 176.049 176.519 0.123 0.000 1.293 95 W CA 0.035 57.449 57.345 0.116 0.000 1.204 95 W CB 0.537 30.076 29.460 0.130 0.000 1.167 95 W HN 0.439 nan 8.180 nan 0.000 0.553 96 D N 5.209 125.308 120.400 -0.503 0.000 2.575 96 D HA 0.148 4.806 4.640 0.030 0.000 0.250 96 D C 0.980 176.858 176.300 -0.705 0.000 1.279 96 D CA -0.618 53.061 54.000 -0.535 0.000 0.925 96 D CB 1.215 41.907 40.800 -0.180 0.000 1.261 96 D HN 0.643 nan 8.370 nan 0.000 0.567 97 R N 1.809 121.763 120.500 -0.909 0.000 2.377 97 R HA 0.001 4.359 4.340 0.030 0.000 0.207 97 R C -0.585 175.642 176.300 -0.121 0.000 1.075 97 R CA 0.684 56.490 56.100 -0.491 0.000 1.035 97 R CB 0.044 30.107 30.300 -0.395 0.000 0.857 97 R HN 0.097 nan 8.270 nan 0.000 0.475 98 D N 0.027 120.350 120.400 -0.128 0.000 2.462 98 D HA 0.225 4.883 4.640 0.030 0.000 0.221 98 D C 0.165 176.463 176.300 -0.004 0.000 1.173 98 D CA 0.203 54.179 54.000 -0.039 0.000 0.831 98 D CB 0.472 41.242 40.800 -0.049 0.000 1.001 98 D HN 0.148 nan 8.370 nan 0.000 0.499 99 M N 0.000 119.614 119.600 0.024 0.000 2.572 99 M HA 0.000 4.498 4.480 0.030 0.000 0.227 99 M CA 0.000 55.336 55.300 0.059 0.000 0.988 99 M CB 0.000 32.632 32.600 0.053 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411