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 1q94_1_B 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 0.000 176.323 176.300 0.038 0.000 1.140 0 M CA 0.000 55.324 55.300 0.040 0.000 0.988 0 M CB 0.000 32.610 32.600 0.017 0.000 1.302 1 I N 3.410 123.988 120.570 0.013 0.000 2.416 1 I HA 0.228 2.467 4.170 -3.219 0.000 0.288 1 I C -0.296 175.874 176.117 0.089 0.000 1.051 1 I CA 0.190 61.484 61.300 -0.010 0.000 1.375 1 I CB 0.934 38.854 38.000 -0.134 0.000 1.407 1 I HN 0.288 nan 8.210 nan 0.000 0.516 2 Q N 8.211 128.076 119.800 0.109 0.000 2.333 2 Q HA 0.498 2.907 4.340 -3.219 0.000 0.268 2 Q C -1.067 175.038 176.000 0.176 0.000 1.007 2 Q CA -0.590 55.323 55.803 0.184 0.000 0.810 2 Q CB 2.369 31.197 28.738 0.150 0.000 1.264 2 Q HN 0.590 nan 8.270 nan 0.000 0.452 3 R N 1.198 121.842 120.500 0.239 0.000 2.513 3 R HA 0.426 2.834 4.340 -3.219 0.000 0.301 3 R C -0.473 175.922 176.300 0.158 0.000 0.968 3 R CA -0.497 55.709 56.100 0.178 0.000 0.872 3 R CB 1.799 32.193 30.300 0.156 0.000 1.177 3 R HN 0.441 nan 8.270 nan 0.000 0.444 4 T N 4.878 119.496 114.554 0.106 0.000 2.926 4 T HA 0.154 2.572 4.350 -3.219 0.000 0.307 4 T C -1.977 172.742 174.700 0.032 0.000 1.059 4 T CA -0.786 61.341 62.100 0.045 0.000 1.122 4 T CB 0.605 69.504 68.868 0.053 0.000 0.972 4 T HN 0.358 nan 8.240 nan 0.000 0.545 5 P HA 0.353 nan 4.420 nan 0.000 0.286 5 P C -0.979 176.322 177.300 0.001 0.000 1.261 5 P CA -0.830 62.269 63.100 -0.000 0.000 0.821 5 P CB 1.073 32.620 31.700 -0.254 0.000 1.013 6 K N 2.399 122.822 120.400 0.038 0.000 2.201 6 K HA 0.476 2.865 4.320 -3.219 0.000 0.278 6 K C -0.203 176.408 176.600 0.018 0.000 1.027 6 K CA -0.629 55.678 56.287 0.034 0.000 0.909 6 K CB 0.502 33.034 32.500 0.053 0.000 1.062 6 K HN 0.359 nan 8.250 nan 0.000 0.465 7 I N 2.176 122.769 120.570 0.038 0.000 2.441 7 I HA 0.221 2.460 4.170 -3.219 0.000 0.295 7 I C -0.408 175.793 176.117 0.141 0.000 0.994 7 I CA -0.374 60.962 61.300 0.060 0.000 1.144 7 I CB 1.775 39.791 38.000 0.026 0.000 1.314 7 I HN 0.413 nan 8.210 nan 0.000 0.445 8 Q N 4.536 124.479 119.800 0.238 0.000 2.274 8 Q HA 0.636 3.044 4.340 -3.219 0.000 0.268 8 Q C -1.580 174.684 176.000 0.440 0.000 1.015 8 Q CA -0.767 55.247 55.803 0.352 0.000 0.775 8 Q CB 3.065 32.053 28.738 0.416 0.000 1.256 8 Q HN 0.455 nan 8.270 nan 0.000 0.442 9 V N 3.475 123.621 119.914 0.386 0.000 2.384 9 V HA 0.643 2.832 4.120 -3.219 0.000 0.287 9 V C -0.882 175.505 176.094 0.488 0.000 1.020 9 V CA -0.692 61.778 62.300 0.283 0.000 0.850 9 V CB -0.114 31.848 31.823 0.232 0.000 0.987 9 V HN 0.734 nan 8.190 nan 0.000 0.436 10 Y N 1.638 122.045 120.300 0.179 0.000 2.713 10 Y HA 0.778 3.387 4.550 -3.234 0.000 0.335 10 Y C -0.259 175.656 175.900 0.026 0.000 1.222 10 Y CA -1.267 56.989 58.100 0.261 0.000 1.061 10 Y CB 0.978 39.571 38.460 0.221 0.000 1.314 10 Y HN 0.557 nan 8.280 nan 0.000 0.453 11 S N 1.062 116.932 115.700 0.284 0.000 2.617 11 S HA 0.433 2.971 4.470 -3.219 0.000 0.283 11 S C 0.806 175.536 174.600 0.215 0.000 1.189 11 S CA -0.487 57.794 58.200 0.135 0.000 1.036 11 S CB 2.145 65.537 63.200 0.321 0.000 1.014 11 S HN 1.043 nan 8.310 nan 0.000 0.522 12 R N 0.906 121.443 120.500 0.062 0.000 2.070 12 R HA -0.065 2.343 4.340 -3.219 0.000 0.233 12 R C 0.159 176.393 176.300 -0.110 0.000 1.137 12 R CA 1.180 57.218 56.100 -0.103 0.000 0.945 12 R CB -0.321 29.736 30.300 -0.405 0.000 0.845 12 R HN 0.798 nan 8.270 nan 0.000 0.430 13 H N -0.119 119.059 119.070 0.180 0.000 2.544 13 H HA 0.333 2.960 4.556 -3.215 0.000 0.342 13 H C -2.215 173.215 175.328 0.170 0.000 1.185 13 H CA -2.927 53.206 56.048 0.142 0.000 1.264 13 H CB 0.719 30.549 29.762 0.114 0.000 1.607 13 H HN 0.091 nan 8.280 nan 0.000 0.550 14 P HA 0.051 nan 4.420 nan 0.000 0.267 14 P C -0.464 176.968 177.300 0.220 0.000 1.209 14 P CA -0.032 63.197 63.100 0.215 0.000 0.763 14 P CB 0.262 32.048 31.700 0.144 0.000 0.816 15 A N 3.399 126.388 122.820 0.282 0.000 2.587 15 A HA 0.153 2.541 4.320 -3.219 0.000 0.235 15 A C 0.401 178.078 177.584 0.156 0.000 1.044 15 A CA 0.977 53.189 52.037 0.291 0.000 0.754 15 A CB -0.451 18.810 19.000 0.435 0.000 0.968 15 A HN 0.502 nan 8.150 nan 0.000 0.509 16 E N 1.545 121.804 120.200 0.099 0.000 2.454 16 E HA 0.227 2.645 4.350 -3.219 0.000 0.315 16 E C -1.397 175.211 176.600 0.013 0.000 0.907 16 E CA -0.446 55.985 56.400 0.051 0.000 0.797 16 E CB 0.236 29.957 29.700 0.036 0.000 1.396 16 E HN 0.645 nan 8.360 nan 0.000 0.389 17 N N 2.421 121.138 118.700 0.029 0.000 2.236 17 N HA 0.236 3.044 4.740 -3.219 0.000 0.274 17 N C 1.232 176.736 175.510 -0.011 0.000 1.339 17 N CA 1.705 54.764 53.050 0.015 0.000 0.845 17 N CB 0.409 38.916 38.487 0.034 0.000 1.091 17 N HN 0.820 nan 8.380 nan 0.000 0.489 18 G N 1.649 110.428 108.800 -0.035 0.000 2.317 18 G HA2 -0.313 1.715 3.960 -3.219 0.000 0.227 18 G HA3 -0.313 1.715 3.960 -3.219 0.000 0.227 18 G C -0.168 174.695 174.900 -0.061 0.000 1.042 18 G CA -0.224 44.853 45.100 -0.039 0.000 0.623 18 G HN 0.557 nan 8.290 nan 0.000 0.509 19 K N 2.211 122.571 120.400 -0.066 0.000 2.310 19 K HA 0.532 2.920 4.320 -3.219 0.000 0.290 19 K C 0.510 177.040 176.600 -0.116 0.000 1.077 19 K CA -0.025 56.219 56.287 -0.070 0.000 0.922 19 K CB 1.133 33.607 32.500 -0.044 0.000 1.057 19 K HN 0.210 nan 8.250 nan 0.000 0.479 20 S N 2.633 118.268 115.700 -0.108 0.000 2.553 20 S HA -0.067 2.471 4.470 -3.219 0.000 0.293 20 S C 0.338 174.884 174.600 -0.090 0.000 1.296 20 S CA 0.103 58.220 58.200 -0.140 0.000 1.046 20 S CB 0.129 63.274 63.200 -0.091 0.000 0.810 20 S HN 0.680 nan 8.310 nan 0.000 0.505 21 N N -0.340 118.269 118.700 -0.151 0.000 3.526 21 N HA 0.494 3.303 4.740 -3.219 0.000 0.328 21 N C -2.085 173.459 175.510 0.057 0.000 1.601 21 N CA -0.529 52.570 53.050 0.082 0.000 0.834 21 N CB 0.585 39.050 38.487 -0.036 0.000 1.983 21 N HN 0.416 nan 8.380 nan 0.000 0.579 22 F N 0.818 120.931 119.950 0.272 0.000 2.569 22 F HA 0.498 3.097 4.527 -3.213 0.000 0.312 22 F C -0.279 175.476 175.800 -0.076 0.000 1.109 22 F CA -0.697 57.401 58.000 0.163 0.000 0.919 22 F CB 1.660 40.669 39.000 0.014 0.000 1.211 22 F HN 0.239 nan 8.300 nan 0.000 0.446 23 L N 3.857 124.840 121.223 -0.399 0.000 2.292 23 L HA 0.495 2.903 4.340 -3.219 0.000 0.284 23 L C -0.846 175.770 176.870 -0.422 0.000 1.065 23 L CA -0.165 54.121 54.840 -0.924 0.000 0.806 23 L CB 0.832 42.041 42.059 -1.417 0.000 1.175 23 L HN 0.614 nan 8.230 nan 0.000 0.431 24 N N 3.196 121.583 118.700 -0.522 0.000 2.272 24 N HA 0.585 3.394 4.740 -3.219 0.000 0.305 24 N C -1.767 173.486 175.510 -0.428 0.000 1.103 24 N CA -0.679 52.078 53.050 -0.489 0.000 0.791 24 N CB 1.799 39.707 38.487 -0.965 0.000 1.356 24 N HN 0.592 nan 8.380 nan 0.000 0.486 25 c N 3.098 121.624 118.600 -0.125 0.000 2.432 25 c HA 0.408 3.047 4.570 -3.219 0.000 0.334 25 c C -1.492 172.750 174.090 0.254 0.000 1.155 25 c CA -0.583 55.767 56.329 0.034 0.000 1.335 25 c CB -0.732 41.793 42.510 0.025 0.000 1.964 25 c HN 0.787 nan 8.230 nan 0.000 0.444 26 Y N 6.960 127.373 120.300 0.188 0.000 2.478 26 Y HA 0.567 3.118 4.550 -3.332 0.000 0.329 26 Y C -0.090 175.957 175.900 0.245 0.000 0.967 26 Y CA -0.727 57.543 58.100 0.283 0.000 1.255 26 Y CB 1.067 39.769 38.460 0.403 0.000 1.103 26 Y HN 0.668 nan 8.280 nan 0.000 0.497 27 V N 3.396 123.269 119.914 -0.067 0.000 2.427 27 V HA 0.954 3.142 4.120 -3.219 0.000 0.286 27 V C -0.361 175.705 176.094 -0.046 0.000 1.034 27 V CA -0.153 62.080 62.300 -0.112 0.000 0.893 27 V CB 0.853 32.581 31.823 -0.158 0.000 0.982 27 V HN 0.788 nan 8.190 nan 0.000 0.452 28 S N 1.775 117.508 115.700 0.054 0.000 2.656 28 S HA 0.834 3.373 4.470 -3.219 0.000 0.273 28 S C 0.687 175.478 174.600 0.317 0.000 1.168 28 S CA 0.042 58.381 58.200 0.231 0.000 0.817 28 S CB 1.077 64.210 63.200 -0.112 0.000 1.146 28 S HN 2.575 nan 8.310 nan 0.000 0.475 29 G N 0.166 109.094 108.800 0.213 0.000 2.175 29 G HA2 -0.219 1.810 3.960 -3.219 0.000 0.265 29 G HA3 -0.219 1.810 3.960 -3.219 0.000 0.265 29 G C -0.139 174.863 174.900 0.171 0.000 0.979 29 G CA 0.822 46.010 45.100 0.145 0.000 0.663 29 G HN 1.636 nan 8.290 nan 0.000 0.533 30 F N -0.733 119.266 119.950 0.082 0.000 2.411 30 F HA 0.910 3.501 4.527 -3.226 0.000 0.324 30 F C 0.181 176.166 175.800 0.308 0.000 1.086 30 F CA -1.980 56.036 58.000 0.027 0.000 1.028 30 F CB 1.174 39.986 39.000 -0.312 0.000 1.284 30 F HN 0.257 nan 8.300 nan 0.000 0.501 31 H N 0.454 119.701 119.070 0.294 0.000 3.139 31 H HA 0.256 2.877 4.556 -3.225 0.000 0.325 31 H C -3.191 172.385 175.328 0.413 0.000 1.146 31 H CA -1.361 54.898 56.048 0.352 0.000 1.351 31 H CB 2.653 32.539 29.762 0.207 0.000 2.005 31 H HN 0.521 nan 8.280 nan 0.000 0.517 32 P HA -0.005 nan 4.420 nan 0.000 0.275 32 P C 0.819 178.029 177.300 -0.149 0.000 1.270 32 P CA 0.198 63.155 63.100 -0.238 0.000 0.791 32 P CB 0.782 32.419 31.700 -0.105 0.000 1.089 33 S N -1.488 113.867 115.700 -0.575 0.000 2.382 33 S HA -0.116 2.422 4.470 -3.219 0.000 0.228 33 S C 0.569 175.088 174.600 -0.134 0.000 1.027 33 S CA 0.650 58.380 58.200 -0.782 0.000 0.991 33 S CB -1.164 61.369 63.200 -1.112 0.000 0.823 33 S HN 0.429 nan 8.310 nan 0.000 0.469 34 D N 1.601 121.944 120.400 -0.096 0.000 2.548 34 D HA 0.313 3.022 4.640 -3.219 0.000 0.231 34 D C -0.166 176.174 176.300 0.067 0.000 1.142 34 D CA 0.859 54.833 54.000 -0.044 0.000 0.866 34 D CB 0.486 41.224 40.800 -0.103 0.000 1.190 34 D HN 0.470 nan 8.370 nan 0.000 0.469 35 I N 0.142 120.715 120.570 0.005 0.000 2.728 35 I HA -0.006 2.233 4.170 -3.219 0.000 0.286 35 I C -1.499 174.559 176.117 -0.099 0.000 1.623 35 I CA -0.471 60.809 61.300 -0.032 0.000 1.048 35 I CB 1.339 39.242 38.000 -0.161 0.000 1.474 35 I HN 0.160 nan 8.210 nan 0.000 0.439 36 E N 6.631 126.753 120.200 -0.130 0.000 2.166 36 E HA 0.630 3.049 4.350 -3.219 0.000 0.275 36 E C -1.376 175.068 176.600 -0.260 0.000 0.941 36 E CA -0.781 55.526 56.400 -0.155 0.000 0.784 36 E CB 2.961 32.595 29.700 -0.110 0.000 1.115 36 E HN 0.277 nan 8.360 nan 0.000 0.399 37 V N 3.326 123.006 119.914 -0.391 0.000 2.623 37 V HA 0.308 2.496 4.120 -3.219 0.000 0.304 37 V C -0.845 174.967 176.094 -0.469 0.000 1.054 37 V CA -0.894 61.046 62.300 -0.600 0.000 0.882 37 V CB 2.172 33.199 31.823 -1.325 0.000 1.002 37 V HN 0.627 nan 8.190 nan 0.000 0.424 38 D N 3.676 123.899 120.400 -0.295 0.000 2.671 38 D HA 0.613 3.321 4.640 -3.219 0.000 0.232 38 D C -0.861 175.360 176.300 -0.132 0.000 1.114 38 D CA -0.369 53.531 54.000 -0.168 0.000 0.858 38 D CB 3.047 43.785 40.800 -0.103 0.000 1.544 38 D HN 0.289 nan 8.370 nan 0.000 0.471 39 L N 1.386 122.562 121.223 -0.079 0.000 2.307 39 L HA 0.490 2.898 4.340 -3.219 0.000 0.284 39 L C -0.475 176.383 176.870 -0.020 0.000 1.023 39 L CA -0.732 54.072 54.840 -0.060 0.000 0.810 39 L CB 1.165 43.180 42.059 -0.074 0.000 1.231 39 L HN 0.115 nan 8.230 nan 0.000 0.423 40 L N 3.705 124.932 121.223 0.008 0.000 2.329 40 L HA 0.524 2.932 4.340 -3.219 0.000 0.279 40 L C -0.256 176.644 176.870 0.050 0.000 1.014 40 L CA -0.654 54.199 54.840 0.021 0.000 0.814 40 L CB 1.842 43.902 42.059 0.002 0.000 1.257 40 L HN 0.498 nan 8.230 nan 0.000 0.424 41 K N 3.684 124.081 120.400 -0.005 0.000 2.478 41 K HA 0.251 2.640 4.320 -3.219 0.000 0.236 41 K C -0.716 175.790 176.600 -0.157 0.000 1.021 41 K CA -0.382 55.820 56.287 -0.141 0.000 1.010 41 K CB 0.263 32.748 32.500 -0.025 0.000 1.331 41 K HN 0.659 nan 8.250 nan 0.000 0.470 42 N N 2.968 121.558 118.700 -0.185 0.000 2.753 42 N HA -0.171 2.637 4.740 -3.219 0.000 0.252 42 N C 0.532 176.007 175.510 -0.059 0.000 1.071 42 N CA 1.243 54.225 53.050 -0.114 0.000 0.690 42 N CB -1.282 37.136 38.487 -0.114 0.000 0.906 42 N HN 1.053 nan 8.380 nan 0.000 0.552 43 G N -0.865 107.911 108.800 -0.041 0.000 2.377 43 G HA2 -0.376 1.653 3.960 -3.219 0.000 0.250 43 G HA3 -0.376 1.653 3.960 -3.219 0.000 0.250 43 G C 0.175 175.061 174.900 -0.023 0.000 1.039 43 G CA 1.067 46.153 45.100 -0.024 0.000 0.625 43 G HN 0.585 nan 8.290 nan 0.000 0.526 44 E N 0.136 120.319 120.200 -0.028 0.000 2.322 44 E HA 0.548 2.966 4.350 -3.219 0.000 0.257 44 E C 0.368 176.959 176.600 -0.015 0.000 1.155 44 E CA -0.757 55.631 56.400 -0.020 0.000 0.936 44 E CB 0.587 30.276 29.700 -0.019 0.000 1.130 44 E HN 0.289 nan 8.360 nan 0.000 0.465 45 R N 1.135 121.628 120.500 -0.011 0.000 2.295 45 R HA 0.342 2.751 4.340 -3.219 0.000 0.324 45 R C -0.418 175.882 176.300 0.000 0.000 0.968 45 R CA -0.523 55.571 56.100 -0.010 0.000 0.837 45 R CB 0.714 31.004 30.300 -0.017 0.000 1.133 45 R HN 0.402 nan 8.270 nan 0.000 0.450 46 I N 3.430 124.005 120.570 0.007 0.000 2.581 46 I HA -0.103 2.135 4.170 -3.219 0.000 0.285 46 I C 1.595 177.714 176.117 0.004 0.000 1.129 46 I CA 0.344 61.653 61.300 0.015 0.000 1.397 46 I CB 0.494 38.505 38.000 0.018 0.000 1.399 46 I HN 0.655 nan 8.210 nan 0.000 0.537 47 E N 5.057 125.260 120.200 0.005 0.000 2.007 47 E HA -0.201 2.217 4.350 -3.219 0.000 0.203 47 E C 0.970 177.569 176.600 -0.001 0.000 1.020 47 E CA 1.298 57.699 56.400 0.002 0.000 0.845 47 E CB 0.080 29.781 29.700 0.002 0.000 0.779 47 E HN 0.426 nan 8.360 nan 0.000 0.466 48 K N 1.483 121.879 120.400 -0.006 0.000 2.237 48 K HA 0.111 2.499 4.320 -3.219 0.000 0.283 48 K C -1.532 175.046 176.600 -0.037 0.000 1.080 48 K CA -0.017 56.259 56.287 -0.018 0.000 0.965 48 K CB 0.134 32.623 32.500 -0.017 0.000 1.098 48 K HN -0.073 nan 8.250 nan 0.000 0.434 49 V N 4.643 124.534 119.914 -0.037 0.000 2.482 49 V HA 0.208 2.396 4.120 -3.219 0.000 0.295 49 V C -0.125 175.898 176.094 -0.118 0.000 1.026 49 V CA -0.910 61.352 62.300 -0.064 0.000 0.856 49 V CB 1.679 33.515 31.823 0.022 0.000 1.001 49 V HN 0.647 nan 8.190 nan 0.000 0.424 50 E N 2.875 122.849 120.200 -0.377 0.000 2.280 50 E HA 0.577 2.995 4.350 -3.219 0.000 0.264 50 E C -1.022 175.216 176.600 -0.603 0.000 1.064 50 E CA -0.485 55.601 56.400 -0.523 0.000 0.900 50 E CB 2.015 31.322 29.700 -0.655 0.000 1.123 50 E HN 0.950 nan 8.360 nan 0.000 0.418 51 H N -2.669 116.140 119.070 -0.436 0.000 2.980 51 H HA 0.395 3.013 4.556 -3.229 0.000 0.367 51 H C -0.574 174.690 175.328 -0.106 0.000 1.206 51 H CA -0.955 54.827 56.048 -0.444 0.000 1.126 51 H CB 0.850 29.973 29.762 -1.065 0.000 1.838 51 H HN 0.386 nan 8.280 nan 0.000 0.552 52 S N 0.710 116.495 115.700 0.142 0.000 2.634 52 S HA 0.166 2.704 4.470 -3.219 0.000 0.261 52 S C -0.341 174.350 174.600 0.152 0.000 1.271 52 S CA -0.758 57.530 58.200 0.147 0.000 0.985 52 S CB 0.410 63.721 63.200 0.186 0.000 0.968 52 S HN 0.681 nan 8.310 nan 0.000 0.568 53 D N 0.948 121.405 120.400 0.095 0.000 2.350 53 D HA 0.209 2.917 4.640 -3.219 0.000 0.249 53 D C 0.050 176.394 176.300 0.074 0.000 1.119 53 D CA -0.343 53.707 54.000 0.084 0.000 0.886 53 D CB 0.566 41.392 40.800 0.043 0.000 1.195 53 D HN 0.527 nan 8.370 nan 0.000 0.437 54 L N 2.141 123.416 121.223 0.087 0.000 2.628 54 L HA 0.028 2.437 4.340 -3.219 0.000 0.274 54 L C 0.166 177.052 176.870 0.026 0.000 1.209 54 L CA 1.136 56.020 54.840 0.073 0.000 0.930 54 L CB -0.008 42.107 42.059 0.094 0.000 1.183 54 L HN 0.262 nan 8.230 nan 0.000 0.492 55 S N 3.752 119.353 115.700 -0.165 0.000 2.685 55 S HA 0.881 3.419 4.470 -3.219 0.000 0.282 55 S C -1.171 173.141 174.600 -0.479 0.000 1.159 55 S CA -0.485 57.483 58.200 -0.387 0.000 0.833 55 S CB 0.946 63.821 63.200 -0.542 0.000 1.151 55 S HN 0.532 nan 8.310 nan 0.000 0.485 56 F N -0.668 119.077 119.950 -0.343 0.000 2.645 56 F HA 0.823 3.439 4.527 -3.185 0.000 0.310 56 F C -0.134 175.733 175.800 0.112 0.000 1.102 56 F CA -0.913 56.964 58.000 -0.205 0.000 0.952 56 F CB 0.865 39.632 39.000 -0.388 0.000 1.326 56 F HN 0.385 nan 8.300 nan 0.000 0.456 57 S N 0.407 116.315 115.700 0.347 0.000 2.671 57 S HA 0.299 2.838 4.470 -3.219 0.000 0.272 57 S C 0.946 175.549 174.600 0.004 0.000 1.174 57 S CA -0.844 57.451 58.200 0.158 0.000 1.004 57 S CB 1.113 64.374 63.200 0.102 0.000 1.077 57 S HN 0.714 nan 8.310 nan 0.000 0.553 58 K N 0.669 120.987 120.400 -0.137 0.000 2.283 58 K HA -0.101 2.288 4.320 -3.219 0.000 0.202 58 K C 0.673 176.934 176.600 -0.566 0.000 1.048 58 K CA 1.185 57.261 56.287 -0.351 0.000 0.948 58 K CB -0.237 32.114 32.500 -0.249 0.000 0.742 58 K HN 0.592 nan 8.250 nan 0.000 0.458 59 D N -1.911 118.295 120.400 -0.324 0.000 2.328 59 D HA -0.126 2.582 4.640 -3.219 0.000 0.226 59 D C -0.020 176.178 176.300 -0.169 0.000 1.066 59 D CA -0.004 53.841 54.000 -0.258 0.000 0.861 59 D CB -0.404 40.347 40.800 -0.081 0.000 0.912 59 D HN 0.320 nan 8.370 nan 0.000 0.521 60 W N -0.061 121.189 121.300 -0.083 0.000 1.440 60 W HA -0.287 2.444 4.660 -3.215 0.000 0.242 60 W C 0.259 176.549 176.519 -0.381 0.000 0.991 60 W CA 0.416 57.591 57.345 -0.282 0.000 0.407 60 W CB -2.266 26.994 29.460 -0.333 0.000 1.999 60 W HN 0.159 nan 8.180 nan 0.000 1.219 61 S N 1.011 116.689 115.700 -0.036 0.000 2.564 61 S HA 0.522 3.060 4.470 -3.219 0.000 0.278 61 S C -0.149 174.319 174.600 -0.219 0.000 1.333 61 S CA -0.538 57.600 58.200 -0.104 0.000 1.048 61 S CB 0.706 63.912 63.200 0.010 0.000 0.900 61 S HN 0.071 nan 8.310 nan 0.000 0.505 62 F N 1.554 121.328 119.950 -0.293 0.000 2.378 62 F HA 0.552 3.139 4.527 -3.234 0.000 0.319 62 F C 0.291 175.902 175.800 -0.315 0.000 1.155 62 F CA -0.471 57.264 58.000 -0.442 0.000 1.157 62 F CB 0.610 39.107 39.000 -0.839 0.000 1.252 62 F HN 0.766 nan 8.300 nan 0.000 0.550 63 Y N -0.230 120.179 120.300 0.181 0.000 2.552 63 Y HA 0.780 5.398 4.550 0.113 0.000 0.337 63 Y C -2.195 173.917 175.900 0.352 0.000 1.094 63 Y CA -1.757 56.505 58.100 0.270 0.000 1.028 63 Y CB 0.811 39.347 38.460 0.126 0.000 1.321 63 Y HN 0.454 nan 8.280 nan 0.000 0.456 64 L N 3.301 124.839 121.223 0.524 0.000 2.424 64 L HA 0.709 3.117 4.340 -3.219 0.000 0.258 64 L C -1.713 175.441 176.870 0.472 0.000 0.995 64 L CA -0.831 54.265 54.840 0.426 0.000 0.821 64 L CB 2.462 44.758 42.059 0.395 0.000 1.383 64 L HN 0.842 nan 8.230 nan 0.000 0.410 65 L N 1.906 123.357 121.223 0.379 0.000 2.376 65 L HA 0.638 3.046 4.340 -3.219 0.000 0.275 65 L C -1.686 175.343 176.870 0.266 0.000 0.987 65 L CA -0.055 55.039 54.840 0.424 0.000 0.828 65 L CB 1.347 43.632 42.059 0.376 0.000 1.249 65 L HN 0.407 nan 8.230 nan 0.000 0.409 66 Y N 4.839 125.300 120.300 0.267 0.000 2.420 66 Y HA 0.702 3.321 4.550 -3.220 0.000 0.334 66 Y C -0.759 175.270 175.900 0.214 0.000 1.094 66 Y CA -0.320 57.893 58.100 0.187 0.000 1.126 66 Y CB 1.776 40.270 38.460 0.055 0.000 1.217 66 Y HN 0.568 nan 8.280 nan 0.000 0.462 67 Y N -1.218 119.153 120.300 0.118 0.000 2.558 67 Y HA 0.690 3.306 4.550 -3.223 0.000 0.333 67 Y C -1.105 174.858 175.900 0.104 0.000 1.125 67 Y CA -1.239 56.900 58.100 0.064 0.000 1.039 67 Y CB 1.558 40.053 38.460 0.058 0.000 1.331 67 Y HN 0.557 nan 8.280 nan 0.000 0.456 68 T N 1.446 116.077 114.554 0.128 0.000 2.923 68 T HA 0.352 2.771 4.350 -3.219 0.000 0.311 68 T C -1.396 173.258 174.700 -0.075 0.000 1.183 68 T CA -0.641 61.471 62.100 0.021 0.000 1.020 68 T CB 1.541 70.368 68.868 -0.068 0.000 1.165 68 T HN 0.816 nan 8.240 nan 0.000 0.482 69 E N 2.074 122.130 120.200 -0.241 0.000 2.392 69 E HA 0.495 2.914 4.350 -3.219 0.000 0.264 69 E C -0.733 175.797 176.600 -0.117 0.000 1.024 69 E CA 0.016 56.113 56.400 -0.505 0.000 0.903 69 E CB 0.460 29.860 29.700 -0.500 0.000 0.963 69 E HN 0.435 nan 8.360 nan 0.000 0.432 70 F N -0.838 118.866 119.950 -0.410 0.000 2.703 70 F HA 0.387 2.984 4.527 -3.217 0.000 0.308 70 F C -1.371 174.275 175.800 -0.257 0.000 1.126 70 F CA -1.311 56.503 58.000 -0.311 0.000 0.959 70 F CB 0.815 39.529 39.000 -0.476 0.000 1.297 70 F HN 0.219 nan 8.300 nan 0.000 0.441 71 T N 1.680 115.936 114.554 -0.497 0.000 2.791 71 T HA 0.712 3.131 4.350 -3.219 0.000 0.288 71 T C -2.953 171.472 174.700 -0.458 0.000 0.999 71 T CA -1.996 59.799 62.100 -0.509 0.000 0.952 71 T CB 1.359 70.103 68.868 -0.207 0.000 0.938 71 T HN 0.513 nan 8.240 nan 0.000 0.444 72 P HA 0.329 nan 4.420 nan 0.000 0.270 72 P C -0.211 177.126 177.300 0.061 0.000 1.227 72 P CA -0.033 62.992 63.100 -0.124 0.000 0.788 72 P CB 0.396 32.095 31.700 -0.001 0.000 0.926 73 T N -3.851 110.821 114.554 0.197 0.000 3.097 73 T HA 0.222 2.641 4.350 -3.219 0.000 0.332 73 T C 0.634 175.428 174.700 0.156 0.000 1.269 73 T CA -0.829 61.354 62.100 0.139 0.000 1.076 73 T CB 0.956 69.899 68.868 0.126 0.000 1.209 73 T HN 0.344 nan 8.240 nan 0.000 0.474 74 E N 1.674 121.935 120.200 0.101 0.000 2.187 74 E HA -0.283 2.135 4.350 -3.219 0.000 0.199 74 E C 1.698 178.347 176.600 0.082 0.000 1.004 74 E CA 1.866 58.315 56.400 0.083 0.000 0.813 74 E CB -0.255 29.475 29.700 0.050 0.000 0.736 74 E HN 0.870 nan 8.360 nan 0.000 0.468 75 K N 0.672 121.118 120.400 0.076 0.000 2.137 75 K HA 0.036 2.424 4.320 -3.219 0.000 0.202 75 K C 0.462 177.091 176.600 0.050 0.000 1.052 75 K CA 0.498 56.817 56.287 0.053 0.000 0.961 75 K CB 0.117 32.638 32.500 0.034 0.000 0.741 75 K HN -0.100 nan 8.250 nan 0.000 0.452 76 D N 2.385 122.828 120.400 0.073 0.000 2.389 76 D HA 0.052 2.761 4.640 -3.219 0.000 0.247 76 D C -0.855 175.446 176.300 0.002 0.000 1.128 76 D CA 0.313 54.298 54.000 -0.025 0.000 0.884 76 D CB 1.190 41.946 40.800 -0.074 0.000 1.194 76 D HN 0.194 nan 8.370 nan 0.000 0.441 77 E N 1.594 121.705 120.200 -0.147 0.000 2.113 77 E HA 0.238 2.657 4.350 -3.219 0.000 0.273 77 E C -1.123 175.390 176.600 -0.144 0.000 0.924 77 E CA -0.571 55.816 56.400 -0.021 0.000 0.764 77 E CB 0.672 30.365 29.700 -0.012 0.000 1.104 77 E HN 0.327 nan 8.360 nan 0.000 0.406 78 Y N 1.523 121.972 120.300 0.247 0.000 2.468 78 Y HA 0.734 3.353 4.550 -3.218 0.000 0.342 78 Y C 0.201 176.187 175.900 0.142 0.000 1.021 78 Y CA -0.654 57.530 58.100 0.141 0.000 1.079 78 Y CB 2.263 40.748 38.460 0.041 0.000 1.226 78 Y HN 0.551 nan 8.280 nan 0.000 0.460 79 A N 0.736 123.676 122.820 0.199 0.000 2.601 79 A HA 0.581 2.969 4.320 -3.219 0.000 0.291 79 A C -1.875 175.736 177.584 0.045 0.000 1.075 79 A CA -0.754 51.362 52.037 0.132 0.000 0.671 79 A CB 0.858 19.922 19.000 0.107 0.000 1.277 79 A HN 0.815 nan 8.150 nan 0.000 0.417 80 c N 0.716 119.333 118.600 0.029 0.000 2.319 80 c HA 0.808 3.446 4.570 -3.219 0.000 0.335 80 c C 0.333 174.398 174.090 -0.042 0.000 1.274 80 c CA -0.353 55.959 56.329 -0.028 0.000 1.806 80 c CB 0.133 42.627 42.510 -0.027 0.000 2.329 80 c HN 0.811 nan 8.230 nan 0.000 0.524 81 R N 4.658 125.109 120.500 -0.083 0.000 2.320 81 R HA 0.659 3.068 4.340 -3.219 0.000 0.319 81 R C -1.518 174.702 176.300 -0.134 0.000 0.969 81 R CA -0.286 55.763 56.100 -0.084 0.000 0.857 81 R CB 0.970 31.228 30.300 -0.070 0.000 1.160 81 R HN 0.676 nan 8.270 nan 0.000 0.491 82 V N 4.035 123.877 119.914 -0.121 0.000 2.459 82 V HA 0.393 2.582 4.120 -3.219 0.000 0.295 82 V C -0.474 175.557 176.094 -0.106 0.000 1.029 82 V CA -0.958 61.248 62.300 -0.156 0.000 0.874 82 V CB 1.697 33.417 31.823 -0.170 0.000 0.985 82 V HN 0.699 nan 8.190 nan 0.000 0.438 83 N N 2.293 120.929 118.700 -0.106 0.000 2.346 83 N HA 0.442 3.250 4.740 -3.219 0.000 0.289 83 N C -1.239 174.271 175.510 -0.001 0.000 1.027 83 N CA -0.454 52.566 53.050 -0.051 0.000 0.864 83 N CB 1.299 39.750 38.487 -0.059 0.000 1.370 83 N HN 0.873 nan 8.380 nan 0.000 0.481 84 H N 2.763 121.780 119.070 -0.089 0.000 2.930 84 H HA 0.226 2.852 4.556 -3.216 0.000 0.371 84 H C 0.133 175.449 175.328 -0.020 0.000 1.169 84 H CA -0.573 55.436 56.048 -0.064 0.000 1.157 84 H CB 2.134 31.853 29.762 -0.073 0.000 1.789 84 H HN 0.326 nan 8.280 nan 0.000 0.547 85 V N 3.503 123.186 119.914 -0.386 0.000 2.794 85 V HA -0.182 2.006 4.120 -3.219 0.000 0.260 85 V C 1.826 177.915 176.094 -0.008 0.000 1.103 85 V CA 2.689 64.877 62.300 -0.186 0.000 1.125 85 V CB -0.514 31.169 31.823 -0.233 0.000 0.702 85 V HN 0.833 nan 8.190 nan 0.000 0.494 86 T N -0.404 114.259 114.554 0.180 0.000 3.129 86 T HA 0.226 2.644 4.350 -3.219 0.000 0.251 86 T C 0.466 175.250 174.700 0.140 0.000 1.117 86 T CA -0.083 62.156 62.100 0.231 0.000 1.034 86 T CB -0.330 68.775 68.868 0.395 0.000 0.968 86 T HN 0.378 nan 8.240 nan 0.000 0.526 87 L N 1.139 122.427 121.223 0.108 0.000 2.307 87 L HA 0.415 2.824 4.340 -3.219 0.000 0.284 87 L C 1.417 178.306 176.870 0.032 0.000 1.023 87 L CA -0.647 54.229 54.840 0.061 0.000 0.810 87 L CB 1.867 43.956 42.059 0.051 0.000 1.231 87 L HN -0.038 nan 8.230 nan 0.000 0.423 88 S N 1.544 117.259 115.700 0.025 0.000 2.442 88 S HA -0.108 2.430 4.470 -3.219 0.000 0.236 88 S C 0.285 174.889 174.600 0.007 0.000 1.007 88 S CA 0.894 59.103 58.200 0.015 0.000 0.965 88 S CB -0.166 63.043 63.200 0.014 0.000 0.773 88 S HN 0.779 nan 8.310 nan 0.000 0.504 89 Q N -1.460 118.344 119.800 0.007 0.000 2.874 89 Q HA 0.393 2.802 4.340 -3.219 0.000 0.303 89 Q C -3.564 172.434 176.000 -0.005 0.000 0.876 89 Q CA -2.020 53.782 55.803 -0.001 0.000 0.765 89 Q CB 0.282 29.019 28.738 -0.002 0.000 1.478 89 Q HN -0.172 nan 8.270 nan 0.000 0.434 90 P HA 0.063 nan 4.420 nan 0.000 0.265 90 P C -1.226 176.064 177.300 -0.016 0.000 1.193 90 P CA 0.041 63.128 63.100 -0.022 0.000 0.765 90 P CB 0.438 32.121 31.700 -0.028 0.000 0.823 91 K N 3.919 124.306 120.400 -0.022 0.000 2.234 91 K HA 0.416 2.805 4.320 -3.219 0.000 0.277 91 K C -0.924 175.666 176.600 -0.017 0.000 1.038 91 K CA -0.121 56.157 56.287 -0.014 0.000 0.888 91 K CB -0.044 32.446 32.500 -0.017 0.000 1.091 91 K HN 0.329 nan 8.250 nan 0.000 0.467 92 I N 5.680 126.248 120.570 -0.003 0.000 2.359 92 I HA 0.238 2.477 4.170 -3.219 0.000 0.284 92 I C -0.951 175.180 176.117 0.024 0.000 1.018 92 I CA -1.046 60.257 61.300 0.004 0.000 1.173 92 I CB 1.509 39.513 38.000 0.006 0.000 1.326 92 I HN 0.271 nan 8.210 nan 0.000 0.462 93 V N 7.089 127.024 119.914 0.034 0.000 2.370 93 V HA 0.316 2.504 4.120 -3.219 0.000 0.283 93 V C 0.116 176.268 176.094 0.096 0.000 1.023 93 V CA -0.933 61.406 62.300 0.064 0.000 0.857 93 V CB 1.229 33.097 31.823 0.075 0.000 0.985 93 V HN 0.647 nan 8.190 nan 0.000 0.443 94 K N 2.863 123.328 120.400 0.107 0.000 2.205 94 K HA 0.331 2.719 4.320 -3.219 0.000 0.279 94 K C -0.640 176.096 176.600 0.228 0.000 1.027 94 K CA -0.620 55.758 56.287 0.152 0.000 0.932 94 K CB 1.400 33.965 32.500 0.108 0.000 1.032 94 K HN 0.633 nan 8.250 nan 0.000 0.466 95 W N 4.821 126.176 121.300 0.090 0.000 2.565 95 W HA 0.027 2.755 4.660 -3.220 0.000 0.325 95 W C -0.687 175.903 176.519 0.119 0.000 1.408 95 W CA 0.031 57.442 57.345 0.110 0.000 1.350 95 W CB 0.309 29.844 29.460 0.126 0.000 1.426 95 W HN 0.612 nan 8.180 nan 0.000 0.538 96 D N 6.912 127.188 120.400 -0.206 0.000 2.443 96 D HA 0.078 2.787 4.640 -3.219 0.000 0.221 96 D C 1.426 177.357 176.300 -0.615 0.000 1.097 96 D CA -0.278 53.517 54.000 -0.342 0.000 0.865 96 D CB 0.700 41.430 40.800 -0.117 0.000 1.034 96 D HN 0.684 nan 8.370 nan 0.000 0.511 97 R N 3.970 123.813 120.500 -1.095 0.000 2.092 97 R HA -0.169 2.239 4.340 -3.219 0.000 0.226 97 R C 1.268 177.413 176.300 -0.258 0.000 1.140 97 R CA 1.416 57.004 56.100 -0.853 0.000 0.910 97 R CB -0.968 28.770 30.300 -0.937 0.000 0.822 97 R HN 0.332 nan 8.270 nan 0.000 0.433 98 D N 1.750 122.023 120.400 -0.212 0.000 2.495 98 D HA -0.319 2.390 4.640 -3.219 0.000 0.201 98 D C 1.175 177.442 176.300 -0.055 0.000 1.041 98 D CA 1.549 55.495 54.000 -0.091 0.000 0.890 98 D CB -0.638 40.110 40.800 -0.086 0.000 1.089 98 D HN 0.393 nan 8.370 nan 0.000 0.471 99 M N 0.000 119.560 119.600 -0.067 0.000 2.572 99 M HA 0.000 2.548 4.480 -3.219 0.000 0.227 99 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 99 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411