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 1wmz_1_C DATA FIRST_RESID 1 DATA SEQUENCE NQcPTDWEAE GDHcYRFFNT LTTWENAHHE cVSYSCSTLN VRSDLVSVHS DATA SEQUENCE AAEQAYVFNY WRGIDSQAGQ LWIGLYDKYN EGDFIWTDGS KVGYTKWAGG DATA SEQUENCE QPDNWNNAED YGQFRHTEGG AWNDNSAAAQ AKYMcKLTFE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.508 175.510 -0.003 0.000 1.280 1 N CA 0.000 53.054 53.050 0.007 0.000 0.885 1 N CB 0.000 38.501 38.487 0.023 0.000 1.341 2 Q N 0.790 120.576 119.800 -0.023 0.000 2.188 2 Q HA 0.407 4.743 4.340 -0.006 0.000 0.212 2 Q C -0.015 175.971 176.000 -0.024 0.000 0.846 2 Q CA -0.059 55.717 55.803 -0.045 0.000 0.989 2 Q CB 0.293 28.968 28.738 -0.106 0.000 1.114 2 Q HN 0.551 nan 8.270 nan 0.000 0.488 3 c N 2.330 120.951 118.600 0.036 0.000 2.657 3 c HA 0.266 4.832 4.570 -0.006 0.000 0.404 3 c C -1.654 172.474 174.090 0.063 0.000 1.291 3 c CA -1.239 55.139 56.329 0.081 0.000 2.218 3 c CB -0.103 42.507 42.510 0.166 0.000 2.687 3 c HN 0.349 nan 8.230 nan 0.000 0.634 4 P HA 0.104 nan 4.420 nan 0.000 0.267 4 P C 0.014 177.429 177.300 0.192 0.000 1.201 4 P CA 0.252 63.371 63.100 0.031 0.000 0.775 4 P CB 0.165 31.776 31.700 -0.149 0.000 0.854 5 T N -1.073 113.586 114.554 0.175 0.000 2.946 5 T HA 0.044 4.390 4.350 -0.006 0.000 0.311 5 T C 0.343 175.207 174.700 0.274 0.000 1.063 5 T CA 0.047 62.256 62.100 0.181 0.000 1.139 5 T CB -0.082 68.858 68.868 0.120 0.000 0.994 5 T HN 0.585 nan 8.240 nan 0.000 0.547 6 D N -0.413 120.084 120.400 0.161 0.000 2.876 6 D HA -0.121 4.515 4.640 -0.006 0.000 0.196 6 D C -0.740 175.520 176.300 -0.066 0.000 1.014 6 D CA 1.330 55.346 54.000 0.028 0.000 1.012 6 D CB -1.493 39.281 40.800 -0.043 0.000 1.080 6 D HN 0.758 nan 8.370 nan 0.000 0.438 7 W N 1.369 122.661 121.300 -0.014 0.000 2.570 7 W HA 0.559 5.214 4.660 -0.007 0.000 0.337 7 W C 0.721 177.255 176.519 0.025 0.000 1.067 7 W CA -0.447 56.903 57.345 0.007 0.000 1.229 7 W CB 0.750 30.214 29.460 0.007 0.000 1.355 7 W HN -0.312 nan 8.180 nan 0.000 0.555 8 E N 1.256 121.599 120.200 0.239 0.000 2.204 8 E HA 0.584 4.930 4.350 -0.006 0.000 0.276 8 E C -0.649 176.090 176.600 0.231 0.000 0.974 8 E CA -0.712 55.760 56.400 0.120 0.000 0.815 8 E CB 1.850 31.455 29.700 -0.158 0.000 1.119 8 E HN 0.441 nan 8.360 nan 0.000 0.393 9 A N 2.474 125.384 122.820 0.150 0.000 2.290 9 A HA 0.482 4.798 4.320 -0.006 0.000 0.310 9 A C -0.266 177.351 177.584 0.055 0.000 1.202 9 A CA -0.357 51.763 52.037 0.138 0.000 0.837 9 A CB 0.591 19.639 19.000 0.079 0.000 1.139 9 A HN 0.486 nan 8.150 nan 0.000 0.509 10 E N 1.794 122.022 120.200 0.048 0.000 2.334 10 E HA 0.499 4.845 4.350 -0.006 0.000 0.280 10 E C 0.415 177.028 176.600 0.022 0.000 0.899 10 E CA 0.677 56.975 56.400 -0.170 0.000 0.813 10 E CB 0.787 29.911 29.700 -0.960 0.000 1.318 10 E HN 1.940 nan 8.360 nan 0.000 0.399 11 G N 4.515 113.316 108.800 0.003 0.000 2.556 11 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.283 11 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.283 11 G C 0.338 175.270 174.900 0.055 0.000 1.177 11 G CA 0.261 45.387 45.100 0.043 0.000 0.978 11 G HN 0.603 nan 8.290 nan 0.000 0.554 12 D N 1.641 122.075 120.400 0.056 0.000 2.336 12 D HA 0.187 4.824 4.640 -0.006 0.000 0.229 12 D C 0.855 177.034 176.300 -0.202 0.000 1.061 12 D CA 0.780 54.731 54.000 -0.081 0.000 0.875 12 D CB -0.085 40.611 40.800 -0.173 0.000 0.904 12 D HN 0.498 nan 8.370 nan 0.000 0.525 13 H N -1.185 117.954 119.070 0.116 0.000 2.907 13 H HA 0.419 4.971 4.556 -0.007 0.000 0.361 13 H C -0.462 174.857 175.328 -0.015 0.000 1.194 13 H CA -0.607 55.428 56.048 -0.022 0.000 1.152 13 H CB 1.771 31.365 29.762 -0.280 0.000 1.867 13 H HN -0.078 nan 8.280 nan 0.000 0.561 14 c N 1.427 120.003 118.600 -0.040 0.000 2.561 14 c HA 0.602 5.168 4.570 -0.006 0.000 0.319 14 c C -0.827 173.246 174.090 -0.028 0.000 1.198 14 c CA -0.764 55.626 56.329 0.101 0.000 1.665 14 c CB -0.023 42.592 42.510 0.175 0.000 2.258 14 c HN 0.592 nan 8.230 nan 0.000 0.493 15 Y N 0.365 120.930 120.300 0.442 0.000 2.512 15 Y HA 0.746 5.293 4.550 -0.006 0.000 0.348 15 Y C 0.135 176.203 175.900 0.280 0.000 0.990 15 Y CA -0.805 57.554 58.100 0.431 0.000 1.033 15 Y CB 1.352 40.084 38.460 0.453 0.000 1.259 15 Y HN 0.613 nan 8.280 nan 0.000 0.461 16 R N 2.412 122.987 120.500 0.125 0.000 2.510 16 R HA 0.432 4.768 4.340 -0.006 0.000 0.287 16 R C -2.177 173.913 176.300 -0.350 0.000 1.084 16 R CA -0.627 55.226 56.100 -0.412 0.000 0.934 16 R CB 1.055 30.361 30.300 -1.657 0.000 1.201 16 R HN 0.616 nan 8.270 nan 0.000 0.431 17 F N 5.315 124.932 119.950 -0.554 0.000 2.410 17 F HA 0.475 4.998 4.527 -0.007 0.000 0.348 17 F C -1.449 173.809 175.800 -0.903 0.000 1.106 17 F CA -0.713 56.867 58.000 -0.700 0.000 1.163 17 F CB 0.577 39.034 39.000 -0.904 0.000 1.129 17 F HN 0.417 nan 8.300 nan 0.000 0.516 18 F N 5.125 124.249 119.950 -1.376 0.000 2.375 18 F HA 0.254 4.778 4.527 -0.005 0.000 0.361 18 F C 0.512 175.390 175.800 -1.537 0.000 1.117 18 F CA -0.763 56.436 58.000 -1.334 0.000 1.037 18 F CB 0.725 38.841 39.000 -1.473 0.000 1.192 18 F HN 0.417 nan 8.300 nan 0.000 0.452 19 N N 2.687 120.728 118.700 -1.097 0.000 3.303 19 N HA 0.137 4.873 4.740 -0.006 0.000 0.304 19 N C -1.124 174.260 175.510 -0.211 0.000 1.302 19 N CA 0.177 52.829 53.050 -0.664 0.000 1.213 19 N CB 0.027 38.328 38.487 -0.310 0.000 1.481 19 N HN 0.475 nan 8.380 nan 0.000 0.546 20 T N 1.289 115.762 114.554 -0.135 0.000 2.928 20 T HA 0.316 4.662 4.350 -0.006 0.000 0.296 20 T C 0.076 174.854 174.700 0.131 0.000 1.000 20 T CA -0.598 61.523 62.100 0.035 0.000 0.989 20 T CB 1.221 70.146 68.868 0.094 0.000 1.005 20 T HN 0.089 nan 8.240 nan 0.000 0.442 21 L N 2.902 124.193 121.223 0.114 0.000 2.410 21 L HA 0.551 4.887 4.340 -0.006 0.000 0.273 21 L C 0.807 177.775 176.870 0.164 0.000 1.152 21 L CA 0.330 55.253 54.840 0.138 0.000 0.855 21 L CB 0.819 42.938 42.059 0.099 0.000 1.129 21 L HN 0.665 nan 8.230 nan 0.000 0.463 22 T N 0.527 115.220 114.554 0.231 0.000 2.711 22 T HA 0.365 4.712 4.350 -0.006 0.000 0.302 22 T C -0.465 174.426 174.700 0.318 0.000 1.373 22 T CA -0.325 61.881 62.100 0.177 0.000 1.000 22 T CB 1.479 70.370 68.868 0.038 0.000 1.483 22 T HN 0.682 nan 8.240 nan 0.000 0.499 23 T N -0.508 114.116 114.554 0.116 0.000 2.828 23 T HA 0.248 4.594 4.350 -0.006 0.000 0.290 23 T C 0.940 175.411 174.700 -0.382 0.000 1.019 23 T CA -0.272 61.859 62.100 0.052 0.000 1.031 23 T CB 0.668 69.494 68.868 -0.070 0.000 1.001 23 T HN 0.761 nan 8.240 nan 0.000 0.531 24 W N 1.151 121.727 121.300 -1.206 0.000 2.355 24 W HA -0.076 4.577 4.660 -0.012 0.000 0.309 24 W C 2.170 178.170 176.519 -0.865 0.000 1.206 24 W CA 1.418 57.735 57.345 -1.713 0.000 1.284 24 W CB -0.085 28.189 29.460 -1.977 0.000 1.145 24 W HN 0.774 nan 8.180 nan 0.000 0.502 25 E N 0.018 119.984 120.200 -0.390 0.000 2.085 25 E HA -0.274 4.072 4.350 -0.006 0.000 0.194 25 E C 1.680 178.064 176.600 -0.360 0.000 0.994 25 E CA 1.672 57.914 56.400 -0.263 0.000 0.801 25 E CB -0.891 28.725 29.700 -0.140 0.000 0.743 25 E HN 0.391 nan 8.360 nan 0.000 0.453 26 N N 0.748 119.232 118.700 -0.360 0.000 2.171 26 N HA -0.090 4.646 4.740 -0.006 0.000 0.184 26 N C 1.681 176.911 175.510 -0.467 0.000 1.021 26 N CA 1.515 54.369 53.050 -0.326 0.000 0.854 26 N CB -0.132 38.203 38.487 -0.253 0.000 0.994 26 N HN 0.100 nan 8.380 nan 0.000 0.426 27 A N -0.163 122.243 122.820 -0.689 0.000 1.883 27 A HA -0.236 4.080 4.320 -0.006 0.000 0.217 27 A C 2.166 179.323 177.584 -0.711 0.000 1.186 27 A CA 1.842 53.261 52.037 -1.032 0.000 0.624 27 A CB -1.336 17.121 19.000 -0.907 0.000 0.822 27 A HN 0.681 nan 8.150 nan 0.000 0.444 28 H N -2.108 116.432 119.070 -0.883 0.000 2.290 28 H HA -0.271 4.280 4.556 -0.007 0.000 0.298 28 H C 2.202 177.283 175.328 -0.411 0.000 1.087 28 H CA 1.972 57.565 56.048 -0.758 0.000 1.291 28 H CB -0.164 28.953 29.762 -1.075 0.000 1.369 28 H HN 0.751 nan 8.280 nan 0.000 0.492 29 H N 0.302 119.121 119.070 -0.418 0.000 2.319 29 H HA -0.121 4.430 4.556 -0.009 0.000 0.299 29 H C 2.306 177.472 175.328 -0.271 0.000 1.092 29 H CA 2.012 57.846 56.048 -0.358 0.000 1.302 29 H CB 0.066 29.643 29.762 -0.307 0.000 1.373 29 H HN 0.369 nan 8.280 nan 0.000 0.497 30 E N -0.113 119.927 120.200 -0.266 0.000 2.058 30 E HA -0.181 4.165 4.350 -0.006 0.000 0.194 30 E C 2.674 179.220 176.600 -0.090 0.000 0.997 30 E CA 1.281 57.529 56.400 -0.253 0.000 0.801 30 E CB -0.699 28.828 29.700 -0.289 0.000 0.746 30 E HN 0.536 nan 8.360 nan 0.000 0.450 31 c N 0.420 119.015 118.600 -0.008 0.000 2.429 31 c HA -0.078 4.489 4.570 -0.006 0.000 0.277 31 c C 2.883 177.083 174.090 0.184 0.000 1.262 31 c CA 0.399 56.862 56.329 0.223 0.000 1.733 31 c CB -0.907 41.706 42.510 0.173 0.000 2.010 31 c HN 0.196 nan 8.230 nan 0.000 0.483 32 V N 2.073 121.976 119.914 -0.018 0.000 2.594 32 V HA -0.171 3.945 4.120 -0.006 0.000 0.253 32 V C 2.591 178.609 176.094 -0.127 0.000 1.069 32 V CA 2.281 64.540 62.300 -0.068 0.000 1.082 32 V CB -0.905 30.817 31.823 -0.168 0.000 0.680 32 V HN 0.787 nan 8.190 nan 0.000 0.469 33 S N -0.542 114.997 115.700 -0.268 0.000 2.442 33 S HA -0.225 4.241 4.470 -0.006 0.000 0.236 33 S C 1.794 176.224 174.600 -0.283 0.000 1.007 33 S CA 1.343 59.321 58.200 -0.370 0.000 0.965 33 S CB -0.733 62.133 63.200 -0.557 0.000 0.773 33 S HN 0.644 nan 8.310 nan 0.000 0.504 34 Y N 2.499 122.787 120.300 -0.019 0.000 2.561 34 Y HA 0.262 4.808 4.550 -0.006 0.000 0.291 34 Y C 1.576 177.451 175.900 -0.042 0.000 1.141 34 Y CA 0.125 58.246 58.100 0.036 0.000 1.303 34 Y CB -0.443 38.133 38.460 0.193 0.000 1.015 34 Y HN 0.163 nan 8.280 nan 0.000 0.547 35 S N -0.303 115.428 115.700 0.051 0.000 2.563 35 S HA 0.004 4.470 4.470 -0.006 0.000 0.284 35 S C -0.156 174.431 174.600 -0.021 0.000 1.331 35 S CA -0.259 57.935 58.200 -0.011 0.000 1.047 35 S CB 0.326 63.509 63.200 -0.027 0.000 0.859 35 S HN 0.242 nan 8.310 nan 0.000 0.514 36 C N 3.067 122.349 119.300 -0.030 0.000 2.521 36 C HA 0.349 4.806 4.460 -0.006 0.000 0.291 36 C C 1.825 176.806 174.990 -0.015 0.000 1.074 36 C CA -0.833 58.174 59.018 -0.019 0.000 1.495 36 C CB -0.204 27.526 27.740 -0.017 0.000 1.862 36 C HN 1.054 nan 8.230 nan 0.000 0.418 37 S N 2.166 117.858 115.700 -0.014 0.000 2.382 37 S HA -0.163 4.303 4.470 -0.006 0.000 0.228 37 S C 2.158 176.756 174.600 -0.003 0.000 1.027 37 S CA 2.552 60.747 58.200 -0.008 0.000 0.991 37 S CB -0.064 63.130 63.200 -0.010 0.000 0.823 37 S HN 0.918 nan 8.310 nan 0.000 0.469 38 T N -0.092 114.460 114.554 -0.003 0.000 2.881 38 T HA 0.029 4.376 4.350 -0.006 0.000 0.270 38 T C 1.438 176.140 174.700 0.003 0.000 1.068 38 T CA 1.082 63.181 62.100 -0.001 0.000 1.131 38 T CB -0.353 68.514 68.868 -0.002 0.000 0.871 38 T HN 0.428 nan 8.240 nan 0.000 0.479 39 L N 0.641 121.868 121.223 0.008 0.000 2.728 39 L HA 0.330 4.666 4.340 -0.006 0.000 0.238 39 L C 0.074 176.966 176.870 0.037 0.000 1.143 39 L CA -0.343 54.509 54.840 0.020 0.000 0.937 39 L CB -0.296 41.780 42.059 0.029 0.000 1.225 39 L HN 0.202 nan 8.230 nan 0.000 0.507 40 N N 0.294 119.007 118.700 0.022 0.000 2.727 40 N HA -0.147 4.590 4.740 -0.006 0.000 0.249 40 N C -0.448 175.076 175.510 0.023 0.000 1.048 40 N CA 0.419 53.482 53.050 0.021 0.000 0.714 40 N CB -1.448 37.056 38.487 0.028 0.000 0.959 40 N HN 0.058 nan 8.380 nan 0.000 0.544 41 V N 0.861 120.774 119.914 -0.002 0.000 2.333 41 V HA 0.214 4.330 4.120 -0.006 0.000 0.274 41 V C 1.024 177.048 176.094 -0.117 0.000 1.028 41 V CA -0.686 61.565 62.300 -0.081 0.000 0.851 41 V CB 1.653 33.431 31.823 -0.076 0.000 1.000 41 V HN 0.207 nan 8.190 nan 0.000 0.456 42 R N 3.488 123.904 120.500 -0.141 0.000 2.298 42 R HA 0.444 4.780 4.340 -0.006 0.000 0.310 42 R C -0.022 176.192 176.300 -0.144 0.000 1.068 42 R CA 0.048 56.088 56.100 -0.100 0.000 0.957 42 R CB 0.947 31.211 30.300 -0.060 0.000 1.003 42 R HN 0.688 nan 8.270 nan 0.000 0.454 43 S N 2.803 118.463 115.700 -0.067 0.000 2.475 43 S HA 0.380 4.846 4.470 -0.006 0.000 0.298 43 S C -1.250 173.390 174.600 0.068 0.000 1.119 43 S CA -0.615 57.585 58.200 0.000 0.000 1.085 43 S CB 1.258 64.523 63.200 0.109 0.000 1.028 43 S HN 0.767 nan 8.310 nan 0.000 0.489 44 D N 2.202 122.655 120.400 0.088 0.000 2.639 44 D HA 0.295 4.931 4.640 -0.006 0.000 0.271 44 D C -0.812 175.529 176.300 0.068 0.000 1.254 44 D CA -0.533 53.514 54.000 0.079 0.000 0.810 44 D CB 1.220 42.051 40.800 0.052 0.000 1.351 44 D HN 0.529 nan 8.370 nan 0.000 0.427 45 L N 1.002 122.223 121.223 -0.003 0.000 2.506 45 L HA 0.093 4.429 4.340 -0.006 0.000 0.281 45 L C 0.956 177.822 176.870 -0.007 0.000 1.228 45 L CA -0.165 54.662 54.840 -0.023 0.000 0.850 45 L CB 0.732 42.692 42.059 -0.166 0.000 1.110 45 L HN 0.190 nan 8.230 nan 0.000 0.496 46 V N 3.748 123.664 119.914 0.003 0.000 2.599 46 V HA 0.053 4.169 4.120 -0.006 0.000 0.300 46 V C 0.505 176.460 176.094 -0.233 0.000 1.034 46 V CA 0.005 62.271 62.300 -0.056 0.000 1.115 46 V CB 1.196 33.031 31.823 0.020 0.000 0.934 46 V HN 0.891 nan 8.190 nan 0.000 0.485 47 S N 6.066 121.468 115.700 -0.497 0.000 2.549 47 S HA 0.793 5.259 4.470 -0.006 0.000 0.297 47 S C -0.861 173.104 174.600 -1.059 0.000 1.115 47 S CA -0.794 56.592 58.200 -1.356 0.000 1.059 47 S CB 1.911 64.257 63.200 -1.422 0.000 1.046 47 S HN 0.729 nan 8.310 nan 0.000 0.506 48 V N 3.246 122.416 119.914 -1.240 0.000 2.443 48 V HA 0.420 4.536 4.120 -0.006 0.000 0.293 48 V C -0.266 175.664 176.094 -0.273 0.000 1.021 48 V CA -0.586 61.514 62.300 -0.334 0.000 0.848 48 V CB 1.201 33.206 31.823 0.303 0.000 0.998 48 V HN 1.048 nan 8.190 nan 0.000 0.424 49 H N 2.358 121.455 119.070 0.044 0.000 2.784 49 H HA 0.384 4.935 4.556 -0.007 0.000 0.273 49 H C 0.548 175.901 175.328 0.042 0.000 1.112 49 H CA 0.590 56.715 56.048 0.128 0.000 1.162 49 H CB 1.293 31.090 29.762 0.058 0.000 1.586 49 H HN 0.725 nan 8.280 nan 0.000 0.548 50 S N -1.543 114.020 115.700 -0.228 0.000 2.587 50 S HA 0.514 4.981 4.470 -0.006 0.000 0.269 50 S C 0.900 174.920 174.600 -0.966 0.000 1.154 50 S CA -0.266 57.684 58.200 -0.417 0.000 0.824 50 S CB 1.456 64.598 63.200 -0.096 0.000 1.118 50 S HN 0.016 nan 8.310 nan 0.000 0.462 51 A N 1.350 123.769 122.820 -0.668 0.000 1.940 51 A HA 0.215 4.532 4.320 -0.006 0.000 0.219 51 A C 2.304 179.789 177.584 -0.165 0.000 1.176 51 A CA 2.290 54.123 52.037 -0.341 0.000 0.631 51 A CB -1.596 17.401 19.000 -0.005 0.000 0.814 51 A HN 1.686 nan 8.150 nan 0.000 0.446 52 A N -0.568 122.191 122.820 -0.101 0.000 1.902 52 A HA -0.170 4.146 4.320 -0.006 0.000 0.217 52 A C 2.030 179.625 177.584 0.018 0.000 1.181 52 A CA 1.790 53.818 52.037 -0.015 0.000 0.623 52 A CB -0.497 18.505 19.000 0.002 0.000 0.818 52 A HN 0.667 nan 8.150 nan 0.000 0.443 53 E N -0.798 119.384 120.200 -0.029 0.000 2.072 53 E HA -0.272 4.074 4.350 -0.006 0.000 0.191 53 E C 2.184 178.861 176.600 0.128 0.000 0.985 53 E CA 1.372 57.797 56.400 0.041 0.000 0.801 53 E CB -0.117 29.596 29.700 0.022 0.000 0.750 53 E HN 0.636 nan 8.360 nan 0.000 0.452 54 Q N 0.656 120.487 119.800 0.052 0.000 2.061 54 Q HA -0.181 4.155 4.340 -0.006 0.000 0.204 54 Q C 1.854 177.998 176.000 0.239 0.000 0.984 54 Q CA 2.312 58.242 55.803 0.212 0.000 0.846 54 Q CB -0.487 28.304 28.738 0.089 0.000 0.902 54 Q HN 0.305 nan 8.270 nan 0.000 0.421 55 A N -0.722 122.183 122.820 0.141 0.000 1.898 55 A HA -0.161 4.155 4.320 -0.006 0.000 0.216 55 A C 2.042 179.753 177.584 0.212 0.000 1.181 55 A CA 1.396 53.535 52.037 0.170 0.000 0.620 55 A CB -1.118 17.941 19.000 0.099 0.000 0.819 55 A HN 0.669 nan 8.150 nan 0.000 0.442 56 Y N 0.680 121.025 120.300 0.076 0.000 2.114 56 Y HA -0.206 4.340 4.550 -0.007 0.000 0.284 56 Y C 2.307 178.251 175.900 0.072 0.000 1.143 56 Y CA 2.168 60.277 58.100 0.016 0.000 1.135 56 Y CB -0.360 38.032 38.460 -0.113 0.000 0.980 56 Y HN 0.064 nan 8.280 nan 0.000 0.499 57 V N 0.186 120.194 119.914 0.156 0.000 2.287 57 V HA -0.312 3.805 4.120 -0.006 0.000 0.248 57 V C 2.178 178.456 176.094 0.307 0.000 1.053 57 V CA 2.186 64.591 62.300 0.175 0.000 1.027 57 V CB -1.094 30.906 31.823 0.295 0.000 0.646 57 V HN 0.536 nan 8.190 nan 0.000 0.447 58 F N 1.801 121.977 119.950 0.377 0.000 2.102 58 F HA -0.177 4.346 4.527 -0.007 0.000 0.298 58 F C 2.350 178.209 175.800 0.099 0.000 1.105 58 F CA 2.002 60.240 58.000 0.397 0.000 1.239 58 F CB -0.397 38.765 39.000 0.270 0.000 0.991 58 F HN 0.184 nan 8.300 nan 0.000 0.474 59 N N -0.528 118.207 118.700 0.059 0.000 2.166 59 N HA -0.229 4.508 4.740 -0.006 0.000 0.186 59 N C 1.810 177.192 175.510 -0.213 0.000 1.019 59 N CA 1.418 54.388 53.050 -0.134 0.000 0.856 59 N CB -1.046 37.417 38.487 -0.041 0.000 0.993 59 N HN 0.407 nan 8.380 nan 0.000 0.426 60 Y N 0.680 120.726 120.300 -0.423 0.000 2.097 60 Y HA -0.225 4.321 4.550 -0.007 0.000 0.282 60 Y C 2.240 177.905 175.900 -0.391 0.000 1.152 60 Y CA 1.290 59.121 58.100 -0.448 0.000 1.136 60 Y CB -1.029 37.044 38.460 -0.645 0.000 0.975 60 Y HN 0.174 nan 8.280 nan 0.000 0.498 61 W N 2.096 122.925 121.300 -0.786 0.000 2.317 61 W HA -0.212 4.446 4.660 -0.004 0.000 0.318 61 W C 2.028 178.010 176.519 -0.895 0.000 1.227 61 W CA 2.460 59.097 57.345 -1.180 0.000 1.269 61 W CB -0.590 28.371 29.460 -0.833 0.000 1.155 61 W HN -0.044 nan 8.180 nan 0.000 0.484 62 R N 0.084 120.046 120.500 -0.896 0.000 2.236 62 R HA 0.064 4.400 4.340 -0.006 0.000 0.208 62 R C 2.355 178.322 176.300 -0.554 0.000 1.036 62 R CA 1.123 56.635 56.100 -0.980 0.000 1.001 62 R CB -1.669 27.936 30.300 -1.158 0.000 0.896 62 R HN 0.414 nan 8.270 nan 0.000 0.464 63 G N 0.408 108.969 108.800 -0.399 0.000 2.471 63 G HA2 -0.131 3.825 3.960 -0.006 0.000 0.219 63 G HA3 -0.131 3.825 3.960 -0.006 0.000 0.219 63 G C 1.422 176.211 174.900 -0.185 0.000 1.125 63 G CA 0.254 45.216 45.100 -0.230 0.000 0.775 63 G HN 0.262 nan 8.290 nan 0.000 0.548 64 I N -0.745 119.684 120.570 -0.235 0.000 3.172 64 I HA 0.186 4.353 4.170 -0.006 0.000 0.278 64 I C -0.041 176.028 176.117 -0.080 0.000 1.174 64 I CA 0.091 61.330 61.300 -0.102 0.000 1.445 64 I CB 0.597 38.603 38.000 0.010 0.000 1.175 64 I HN -0.049 nan 8.210 nan 0.000 0.447 65 D N 0.231 120.505 120.400 -0.210 0.000 2.471 65 D HA 0.209 4.845 4.640 -0.006 0.000 0.245 65 D C 0.220 176.304 176.300 -0.360 0.000 1.116 65 D CA -0.284 53.633 54.000 -0.140 0.000 0.853 65 D CB 1.190 42.067 40.800 0.129 0.000 1.123 65 D HN 0.029 nan 8.370 nan 0.000 0.540 66 S N 2.405 117.955 115.700 -0.249 0.000 2.602 66 S HA 0.168 4.634 4.470 -0.006 0.000 0.240 66 S C 0.528 174.988 174.600 -0.232 0.000 0.992 66 S CA -0.634 57.391 58.200 -0.291 0.000 0.971 66 S CB -0.150 62.912 63.200 -0.229 0.000 0.855 66 S HN 0.472 nan 8.310 nan 0.000 0.481 67 Q N 1.597 121.294 119.800 -0.172 0.000 2.395 67 Q HA 0.463 4.799 4.340 -0.006 0.000 0.271 67 Q C 0.187 176.012 176.000 -0.291 0.000 1.026 67 Q CA -0.010 55.700 55.803 -0.154 0.000 0.900 67 Q CB 0.524 29.229 28.738 -0.055 0.000 1.266 67 Q HN 0.564 nan 8.270 nan 0.000 0.430 68 A N 1.486 124.085 122.820 -0.370 0.000 2.520 68 A HA 0.525 4.841 4.320 -0.006 0.000 0.245 68 A C 0.555 177.981 177.584 -0.264 0.000 1.072 68 A CA 0.858 52.484 52.037 -0.685 0.000 0.761 68 A CB -0.118 18.649 19.000 -0.388 0.000 1.004 68 A HN 0.826 nan 8.150 nan 0.000 0.499 69 G N 1.281 110.025 108.800 -0.094 0.000 2.352 69 G HA2 0.463 4.419 3.960 -0.006 0.000 0.283 69 G HA3 0.463 4.419 3.960 -0.006 0.000 0.283 69 G C -1.447 173.686 174.900 0.388 0.000 1.308 69 G CA -0.689 44.503 45.100 0.154 0.000 0.892 69 G HN 0.856 nan 8.290 nan 0.000 0.504 70 Q N -1.551 118.387 119.800 0.231 0.000 2.496 70 Q HA 0.831 5.167 4.340 -0.006 0.000 0.286 70 Q C -1.137 174.698 176.000 -0.276 0.000 1.103 70 Q CA -0.733 55.135 55.803 0.109 0.000 0.813 70 Q CB 2.679 31.360 28.738 -0.096 0.000 1.444 70 Q HN 0.798 nan 8.270 nan 0.000 0.443 71 L N 0.567 121.442 121.223 -0.580 0.000 2.372 71 L HA 0.548 4.884 4.340 -0.006 0.000 0.274 71 L C -1.833 174.797 176.870 -0.399 0.000 0.988 71 L CA -0.135 54.221 54.840 -0.807 0.000 0.833 71 L CB 0.899 41.995 42.059 -1.604 0.000 1.236 71 L HN 0.648 nan 8.230 nan 0.000 0.410 72 W N 6.434 127.667 121.300 -0.112 0.000 2.181 72 W HA 0.419 5.078 4.660 -0.002 0.000 0.335 72 W C 0.493 176.960 176.519 -0.087 0.000 1.310 72 W CA -0.413 56.947 57.345 0.025 0.000 1.226 72 W CB 0.513 30.020 29.460 0.079 0.000 1.155 72 W HN 0.484 nan 8.180 nan 0.000 0.565 73 I N -0.435 120.317 120.570 0.303 0.000 3.206 73 I HA 0.770 4.936 4.170 -0.006 0.000 0.313 73 I C 0.931 177.275 176.117 0.379 0.000 1.103 73 I CA -1.345 60.043 61.300 0.147 0.000 0.985 73 I CB 1.740 39.698 38.000 -0.070 0.000 1.240 73 I HN 0.515 nan 8.210 nan 0.000 0.464 74 G N 2.084 111.106 108.800 0.369 0.000 3.379 74 G HA2 0.288 4.244 3.960 -0.006 0.000 0.253 74 G HA3 0.288 4.244 3.960 -0.006 0.000 0.253 74 G C -0.230 175.024 174.900 0.590 0.000 1.262 74 G CA 0.030 45.378 45.100 0.413 0.000 0.959 74 G HN 0.380 nan 8.290 nan 0.000 0.524 75 L N 1.532 123.004 121.223 0.415 0.000 2.295 75 L HA 0.704 5.040 4.340 -0.006 0.000 0.285 75 L C -0.739 176.352 176.870 0.368 0.000 1.035 75 L CA -1.176 53.705 54.840 0.069 0.000 0.806 75 L CB 0.892 42.623 42.059 -0.547 0.000 1.214 75 L HN 0.300 nan 8.230 nan 0.000 0.426 76 Y N 2.039 122.414 120.300 0.124 0.000 2.624 76 Y HA 0.517 5.061 4.550 -0.011 0.000 0.334 76 Y C -0.994 174.663 175.900 -0.404 0.000 1.155 76 Y CA -2.236 55.786 58.100 -0.129 0.000 1.046 76 Y CB 0.788 38.977 38.460 -0.451 0.000 1.316 76 Y HN 0.589 nan 8.280 nan 0.000 0.457 77 D N 0.783 120.622 120.400 -0.936 0.000 2.599 77 D HA 0.109 4.745 4.640 -0.006 0.000 0.249 77 D C 0.824 176.630 176.300 -0.824 0.000 1.313 77 D CA -0.296 53.048 54.000 -1.093 0.000 0.815 77 D CB 0.334 40.160 40.800 -1.624 0.000 1.077 77 D HN 0.747 nan 8.370 nan 0.000 0.492 78 K N 0.075 119.950 120.400 -0.875 0.000 2.113 78 K HA -0.201 4.115 4.320 -0.006 0.000 0.208 78 K C 0.787 177.000 176.600 -0.645 0.000 1.047 78 K CA 1.333 57.172 56.287 -0.747 0.000 0.928 78 K CB -0.094 31.972 32.500 -0.724 0.000 0.716 78 K HN 0.233 nan 8.250 nan 0.000 0.446 79 Y N -0.975 119.078 120.300 -0.411 0.000 2.500 79 Y HA 0.090 4.646 4.550 0.011 0.000 0.270 79 Y C 0.253 176.017 175.900 -0.228 0.000 1.134 79 Y CA -0.441 57.507 58.100 -0.253 0.000 1.293 79 Y CB 0.633 38.963 38.460 -0.217 0.000 1.063 79 Y HN 0.064 nan 8.280 nan 0.000 0.534 80 N N 0.606 119.195 118.700 -0.185 0.000 2.747 80 N HA 0.029 4.765 4.740 -0.006 0.000 0.262 80 N C -1.707 173.649 175.510 -0.256 0.000 1.261 80 N CA -0.347 52.604 53.050 -0.166 0.000 0.809 80 N CB 0.459 38.873 38.487 -0.122 0.000 1.450 80 N HN -0.099 nan 8.380 nan 0.000 0.560 81 E N 2.046 122.106 120.200 -0.233 0.000 2.585 81 E HA 0.346 4.692 4.350 -0.006 0.000 0.252 81 E C 1.263 177.730 176.600 -0.222 0.000 0.981 81 E CA 2.018 58.264 56.400 -0.258 0.000 0.943 81 E CB -0.277 29.316 29.700 -0.177 0.000 0.923 81 E HN 0.777 nan 8.360 nan 0.000 0.486 82 G N 4.164 112.794 108.800 -0.284 0.000 2.213 82 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.236 82 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.236 82 G C 0.047 174.884 174.900 -0.105 0.000 0.991 82 G CA 0.110 45.123 45.100 -0.144 0.000 0.629 82 G HN 0.660 nan 8.290 nan 0.000 0.517 83 D N 0.628 120.889 120.400 -0.231 0.000 2.493 83 D HA 0.534 5.170 4.640 -0.006 0.000 0.235 83 D C 0.050 176.206 176.300 -0.240 0.000 1.117 83 D CA -0.797 53.125 54.000 -0.129 0.000 0.930 83 D CB -0.513 40.219 40.800 -0.113 0.000 1.010 83 D HN 0.088 nan 8.370 nan 0.000 0.514 84 F N 3.383 123.319 119.950 -0.023 0.000 2.504 84 F HA 0.236 4.761 4.527 -0.003 0.000 0.369 84 F C 0.982 176.736 175.800 -0.076 0.000 1.082 84 F CA -0.218 57.766 58.000 -0.027 0.000 1.216 84 F CB 0.386 39.468 39.000 0.136 0.000 1.108 84 F HN 0.247 nan 8.300 nan 0.000 0.554 85 I N -0.660 119.930 120.570 0.034 0.000 3.002 85 I HA 0.584 4.750 4.170 -0.006 0.000 0.310 85 I C -1.438 174.763 176.117 0.140 0.000 1.087 85 I CA -1.311 60.025 61.300 0.060 0.000 1.017 85 I CB 1.901 39.970 38.000 0.115 0.000 1.226 85 I HN 0.423 nan 8.210 nan 0.000 0.443 86 W N 2.035 123.528 121.300 0.321 0.000 2.315 86 W HA 0.342 4.997 4.660 -0.009 0.000 0.316 86 W C 1.662 178.355 176.519 0.290 0.000 1.211 86 W CA -0.341 57.170 57.345 0.277 0.000 1.201 86 W CB 1.669 31.261 29.460 0.221 0.000 1.184 86 W HN 0.727 nan 8.180 nan 0.000 0.544 87 T N -2.410 112.431 114.554 0.478 0.000 2.849 87 T HA -0.292 4.054 4.350 -0.006 0.000 0.270 87 T C 1.045 175.905 174.700 0.266 0.000 1.066 87 T CA 1.756 64.016 62.100 0.267 0.000 1.130 87 T CB -0.243 68.543 68.868 -0.137 0.000 0.864 87 T HN 0.521 nan 8.240 nan 0.000 0.481 88 D N 1.013 121.566 120.400 0.255 0.000 2.349 88 D HA 0.222 4.858 4.640 -0.006 0.000 0.224 88 D C 1.677 178.099 176.300 0.203 0.000 1.029 88 D CA 0.564 54.672 54.000 0.181 0.000 0.879 88 D CB -0.877 39.983 40.800 0.100 0.000 0.906 88 D HN 0.616 nan 8.370 nan 0.000 0.528 89 G N 0.110 109.077 108.800 0.277 0.000 2.179 89 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.260 89 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.260 89 G C 0.417 175.468 174.900 0.252 0.000 0.977 89 G CA 0.478 45.726 45.100 0.246 0.000 0.641 89 G HN 0.836 nan 8.290 nan 0.000 0.533 90 S N -0.263 115.616 115.700 0.299 0.000 2.585 90 S HA 0.596 5.062 4.470 -0.006 0.000 0.273 90 S C 0.292 175.158 174.600 0.443 0.000 1.339 90 S CA -0.164 58.201 58.200 0.274 0.000 1.028 90 S CB 1.598 64.923 63.200 0.210 0.000 0.906 90 S HN 0.469 nan 8.310 nan 0.000 0.528 91 K N 1.132 121.728 120.400 0.327 0.000 2.270 91 K HA 0.326 4.642 4.320 -0.006 0.000 0.276 91 K C -0.733 176.220 176.600 0.589 0.000 1.023 91 K CA -0.602 55.907 56.287 0.369 0.000 0.955 91 K CB 0.749 33.384 32.500 0.225 0.000 0.975 91 K HN 0.457 nan 8.250 nan 0.000 0.471 92 V N 3.052 123.282 119.914 0.527 0.000 2.479 92 V HA 0.067 4.183 4.120 -0.006 0.000 0.281 92 V C 1.013 177.373 176.094 0.444 0.000 1.031 92 V CA 0.595 63.230 62.300 0.558 0.000 1.038 92 V CB 0.756 32.736 31.823 0.261 0.000 0.981 92 V HN 1.112 nan 8.190 nan 0.000 0.478 93 G N 3.269 112.386 108.800 0.528 0.000 2.472 93 G HA2 0.076 4.032 3.960 -0.006 0.000 0.199 93 G HA3 0.076 4.032 3.960 -0.006 0.000 0.199 93 G C 0.077 175.190 174.900 0.356 0.000 1.547 93 G CA -0.223 45.104 45.100 0.379 0.000 0.701 93 G HN 0.544 nan 8.290 nan 0.000 0.623 94 Y N 3.263 123.750 120.300 0.312 0.000 2.717 94 Y HA 0.366 4.911 4.550 -0.007 0.000 0.330 94 Y C 0.491 176.514 175.900 0.204 0.000 1.217 94 Y CA 0.583 58.814 58.100 0.220 0.000 1.506 94 Y CB 0.546 39.154 38.460 0.246 0.000 1.268 94 Y HN 0.359 nan 8.280 nan 0.000 0.561 95 T N 3.684 117.818 114.554 -0.700 0.000 2.896 95 T HA 0.407 4.754 4.350 -0.006 0.000 0.297 95 T C -0.799 172.903 174.700 -1.663 0.000 1.108 95 T CA -1.237 60.201 62.100 -1.104 0.000 1.004 95 T CB 1.914 70.471 68.868 -0.519 0.000 1.159 95 T HN 0.689 nan 8.240 nan 0.000 0.499 96 K N 1.313 120.333 120.400 -2.300 0.000 3.350 96 K HA 0.205 4.521 4.320 -0.006 0.000 0.181 96 K C -1.261 174.585 176.600 -1.257 0.000 1.064 96 K CA -0.691 54.671 56.287 -1.542 0.000 0.839 96 K CB 0.455 32.210 32.500 -1.242 0.000 0.819 96 K HN 0.706 nan 8.250 nan 0.000 0.523 97 W N 1.442 122.309 121.300 -0.722 0.000 2.223 97 W HA 0.157 4.812 4.660 -0.008 0.000 0.334 97 W C 0.966 177.336 176.519 -0.249 0.000 1.334 97 W CA -0.389 56.764 57.345 -0.320 0.000 1.246 97 W CB 0.500 29.835 29.460 -0.208 0.000 1.184 97 W HN 0.323 nan 8.180 nan 0.000 0.563 98 A N 3.197 126.109 122.820 0.152 0.000 2.466 98 A HA 0.441 4.757 4.320 -0.006 0.000 0.238 98 A C 0.740 178.349 177.584 0.043 0.000 1.074 98 A CA -0.011 52.057 52.037 0.051 0.000 0.774 98 A CB -0.197 18.845 19.000 0.070 0.000 1.015 98 A HN 0.832 nan 8.150 nan 0.000 0.498 99 G N -0.462 108.332 108.800 -0.010 0.000 2.353 99 G HA2 0.497 4.453 3.960 -0.006 0.000 0.239 99 G HA3 0.497 4.453 3.960 -0.006 0.000 0.239 99 G C 1.242 176.131 174.900 -0.020 0.000 1.295 99 G CA 0.460 45.547 45.100 -0.022 0.000 0.884 99 G HN 2.350 nan 8.290 nan 0.000 0.537 100 G N 0.834 109.613 108.800 -0.035 0.000 2.179 100 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.260 100 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.260 100 G C 0.336 175.200 174.900 -0.061 0.000 0.977 100 G CA 0.684 45.760 45.100 -0.041 0.000 0.641 100 G HN 0.834 nan 8.290 nan 0.000 0.533 101 Q N 0.241 119.997 119.800 -0.073 0.000 2.387 101 Q HA 0.584 4.920 4.340 -0.006 0.000 0.273 101 Q C -2.582 173.123 176.000 -0.492 0.000 1.089 101 Q CA -1.861 53.851 55.803 -0.151 0.000 0.824 101 Q CB 2.586 31.362 28.738 0.063 0.000 1.367 101 Q HN 0.316 nan 8.270 nan 0.000 0.443 102 P HA 0.171 nan 4.420 nan 0.000 0.277 102 P C -0.384 176.747 177.300 -0.282 0.000 1.240 102 P CA -0.136 62.563 63.100 -0.668 0.000 0.798 102 P CB 0.956 32.014 31.700 -1.070 0.000 0.979 103 D N -0.501 119.843 120.400 -0.094 0.000 2.520 103 D HA -0.025 4.611 4.640 -0.006 0.000 0.223 103 D C 0.369 176.712 176.300 0.072 0.000 1.186 103 D CA -0.410 53.589 54.000 -0.002 0.000 0.821 103 D CB -1.108 39.721 40.800 0.048 0.000 1.072 103 D HN 0.243 nan 8.370 nan 0.000 0.518 104 N N 0.454 119.209 118.700 0.092 0.000 2.714 104 N HA -0.243 4.494 4.740 -0.006 0.000 0.252 104 N C -1.003 174.599 175.510 0.154 0.000 1.014 104 N CA 0.455 53.566 53.050 0.101 0.000 0.735 104 N CB -1.641 36.860 38.487 0.024 0.000 0.924 104 N HN 0.536 nan 8.380 nan 0.000 0.540 105 W N 1.515 122.822 121.300 0.013 0.000 2.223 105 W HA 0.245 4.901 4.660 -0.007 0.000 0.334 105 W C 0.843 177.373 176.519 0.019 0.000 1.334 105 W CA 0.486 57.841 57.345 0.016 0.000 1.246 105 W CB 0.195 29.674 29.460 0.031 0.000 1.184 105 W HN 0.351 nan 8.180 nan 0.000 0.563 106 N N 4.521 122.906 118.700 -0.525 0.000 2.693 106 N HA -0.328 4.408 4.740 -0.006 0.000 0.249 106 N C -0.061 175.317 175.510 -0.220 0.000 1.119 106 N CA 1.730 54.460 53.050 -0.533 0.000 0.717 106 N CB -1.701 36.297 38.487 -0.815 0.000 1.071 106 N HN 0.727 nan 8.380 nan 0.000 0.555 107 N N -3.096 115.532 118.700 -0.121 0.000 2.714 107 N HA -0.249 4.487 4.740 -0.006 0.000 0.250 107 N C 0.259 175.739 175.510 -0.050 0.000 1.117 107 N CA 1.264 54.270 53.050 -0.073 0.000 0.719 107 N CB -1.274 37.162 38.487 -0.085 0.000 1.081 107 N HN 0.698 nan 8.380 nan 0.000 0.557 108 A N -0.447 122.369 122.820 -0.007 0.000 2.630 108 A HA 0.181 4.497 4.320 -0.006 0.000 0.287 108 A C 0.058 177.686 177.584 0.074 0.000 1.040 108 A CA -0.287 51.763 52.037 0.022 0.000 0.971 108 A CB 0.658 19.680 19.000 0.038 0.000 1.241 108 A HN 0.209 nan 8.150 nan 0.000 0.558 109 E N 0.887 121.132 120.200 0.075 0.000 2.102 109 E HA 0.338 4.684 4.350 -0.006 0.000 0.263 109 E C -1.005 175.574 176.600 -0.035 0.000 0.894 109 E CA -0.415 56.054 56.400 0.114 0.000 0.746 109 E CB 1.022 30.857 29.700 0.224 0.000 1.129 109 E HN 0.198 nan 8.360 nan 0.000 0.416 110 D N 1.699 121.896 120.400 -0.339 0.000 2.500 110 D HA 0.072 4.708 4.640 -0.006 0.000 0.217 110 D C -0.765 175.029 176.300 -0.843 0.000 1.159 110 D CA 0.192 53.754 54.000 -0.730 0.000 0.828 110 D CB 0.493 40.606 40.800 -1.145 0.000 1.039 110 D HN 0.379 nan 8.370 nan 0.000 0.512 111 Y N 0.500 120.793 120.300 -0.013 0.000 2.338 111 Y HA 0.560 5.105 4.550 -0.009 0.000 0.333 111 Y C 1.011 177.015 175.900 0.173 0.000 0.968 111 Y CA -1.322 56.586 58.100 -0.321 0.000 1.123 111 Y CB 1.942 39.921 38.460 -0.801 0.000 1.165 111 Y HN -0.227 nan 8.280 nan 0.000 0.452 112 G N 2.769 111.752 108.800 0.306 0.000 2.467 112 G HA2 0.515 4.471 3.960 -0.006 0.000 0.257 112 G HA3 0.515 4.471 3.960 -0.006 0.000 0.257 112 G C -1.000 174.172 174.900 0.453 0.000 1.227 112 G CA -0.385 44.903 45.100 0.313 0.000 0.835 112 G HN 0.666 nan 8.290 nan 0.000 0.556 113 Q N 0.494 120.475 119.800 0.301 0.000 2.435 113 Q HA 0.427 4.763 4.340 -0.006 0.000 0.282 113 Q C -1.385 174.791 176.000 0.293 0.000 1.020 113 Q CA -1.007 54.932 55.803 0.227 0.000 0.820 113 Q CB 1.400 30.173 28.738 0.059 0.000 1.436 113 Q HN 0.459 nan 8.270 nan 0.000 0.395 114 F N 1.244 121.201 119.950 0.011 0.000 2.443 114 F HA 0.369 4.892 4.527 -0.006 0.000 0.353 114 F C 1.010 176.959 175.800 0.248 0.000 1.101 114 F CA -0.910 57.208 58.000 0.196 0.000 1.226 114 F CB 1.002 40.176 39.000 0.290 0.000 1.140 114 F HN 0.301 nan 8.300 nan 0.000 0.557 115 R N 2.010 122.789 120.500 0.464 0.000 2.615 115 R HA 0.037 4.373 4.340 -0.006 0.000 0.270 115 R C 1.422 178.100 176.300 0.630 0.000 1.081 115 R CA -0.444 55.898 56.100 0.404 0.000 1.154 115 R CB 0.437 30.844 30.300 0.179 0.000 1.063 115 R HN 0.715 nan 8.270 nan 0.000 0.519 116 H N -0.483 118.871 119.070 0.473 0.000 2.529 116 H HA -0.016 4.536 4.556 -0.007 0.000 0.277 116 H C 0.245 175.730 175.328 0.261 0.000 0.999 116 H CA 0.748 56.975 56.048 0.299 0.000 1.256 116 H CB 0.038 29.810 29.762 0.018 0.000 1.402 116 H HN 0.519 nan 8.280 nan 0.000 0.566 117 T N -1.378 112.991 114.554 -0.308 0.000 2.849 117 T HA 0.223 4.569 4.350 -0.006 0.000 0.276 117 T C 0.230 174.833 174.700 -0.162 0.000 0.971 117 T CA -0.380 61.559 62.100 -0.270 0.000 0.949 117 T CB 1.482 70.148 68.868 -0.336 0.000 1.093 117 T HN 0.315 nan 8.240 nan 0.000 0.545 118 E N -0.246 119.849 120.200 -0.175 0.000 2.360 118 E HA -0.160 4.187 4.350 -0.006 0.000 0.238 118 E C 0.875 177.272 176.600 -0.339 0.000 1.186 118 E CA 0.598 56.878 56.400 -0.200 0.000 0.719 118 E CB -1.970 27.639 29.700 -0.151 0.000 1.236 118 E HN 1.391 nan 8.360 nan 0.000 0.386 119 G N -1.111 107.388 108.800 -0.501 0.000 2.296 119 G HA2 -0.156 3.800 3.960 -0.006 0.000 0.282 119 G HA3 -0.156 3.800 3.960 -0.006 0.000 0.282 119 G C 0.884 174.979 174.900 -1.342 0.000 1.014 119 G CA 0.954 45.474 45.100 -0.966 0.000 0.812 119 G HN 1.542 nan 8.290 nan 0.000 0.508 120 G N -2.177 106.030 108.800 -0.988 0.000 2.132 120 G HA2 0.212 4.168 3.960 -0.006 0.000 0.228 120 G HA3 0.212 4.168 3.960 -0.006 0.000 0.228 120 G C 0.757 175.424 174.900 -0.388 0.000 1.000 120 G CA 0.949 45.749 45.100 -0.501 0.000 0.693 120 G HN 2.276 nan 8.290 nan 0.000 0.515 121 A N -0.422 122.250 122.820 -0.247 0.000 2.466 121 A HA 0.484 4.800 4.320 -0.006 0.000 0.238 121 A C 0.636 178.313 177.584 0.156 0.000 1.074 121 A CA 0.371 52.306 52.037 -0.171 0.000 0.774 121 A CB 0.238 19.135 19.000 -0.171 0.000 1.015 121 A HN 0.711 nan 8.150 nan 0.000 0.498 122 W N 0.606 121.847 121.300 -0.099 0.000 2.313 122 W HA 0.538 5.195 4.660 -0.005 0.000 0.328 122 W C 0.267 176.905 176.519 0.199 0.000 1.197 122 W CA -0.850 56.477 57.345 -0.030 0.000 1.235 122 W CB 0.268 29.450 29.460 -0.464 0.000 1.158 122 W HN 0.805 nan 8.180 nan 0.000 0.578 123 N N 1.384 120.365 118.700 0.468 0.000 2.229 123 N HA 0.219 4.955 4.740 -0.006 0.000 0.298 123 N C -1.623 174.153 175.510 0.445 0.000 1.114 123 N CA -0.546 52.759 53.050 0.425 0.000 0.776 123 N CB 1.461 40.095 38.487 0.244 0.000 1.501 123 N HN 0.316 nan 8.380 nan 0.000 0.474 124 D N 1.225 121.853 120.400 0.380 0.000 2.249 124 D HA 0.309 4.945 4.640 -0.006 0.000 0.246 124 D C -0.657 175.827 176.300 0.306 0.000 1.114 124 D CA -0.180 54.021 54.000 0.334 0.000 0.854 124 D CB 0.750 41.714 40.800 0.275 0.000 1.132 124 D HN 0.369 nan 8.370 nan 0.000 0.461 125 N N 0.149 119.087 118.700 0.396 0.000 2.761 125 N HA 0.350 5.086 4.740 -0.006 0.000 0.283 125 N C -0.786 175.018 175.510 0.491 0.000 1.377 125 N CA -0.507 52.797 53.050 0.424 0.000 0.791 125 N CB 2.168 40.920 38.487 0.443 0.000 1.540 125 N HN 0.567 nan 8.380 nan 0.000 0.539 126 S N -0.775 115.212 115.700 0.480 0.000 2.730 126 S HA 0.615 5.081 4.470 -0.006 0.000 0.284 126 S C 0.889 175.753 174.600 0.439 0.000 1.153 126 S CA -0.083 58.377 58.200 0.434 0.000 0.995 126 S CB 1.193 64.591 63.200 0.331 0.000 1.058 126 S HN 0.597 nan 8.310 nan 0.000 0.552 127 A N -0.092 122.918 122.820 0.317 0.000 2.167 127 A HA 0.447 4.763 4.320 -0.006 0.000 0.214 127 A C 1.988 179.627 177.584 0.092 0.000 1.151 127 A CA 0.910 52.984 52.037 0.061 0.000 0.735 127 A CB -1.206 17.832 19.000 0.063 0.000 0.802 127 A HN 1.226 nan 8.150 nan 0.000 0.467 128 A N -0.561 122.362 122.820 0.172 0.000 2.132 128 A HA 0.607 4.923 4.320 -0.006 0.000 0.213 128 A C 1.377 179.089 177.584 0.213 0.000 1.154 128 A CA 0.711 52.845 52.037 0.160 0.000 0.753 128 A CB -0.494 18.597 19.000 0.152 0.000 0.826 128 A HN 0.795 nan 8.150 nan 0.000 0.469 129 A N -0.224 122.786 122.820 0.317 0.000 2.332 129 A HA 0.558 4.874 4.320 -0.006 0.000 0.258 129 A C 0.051 177.908 177.584 0.456 0.000 1.087 129 A CA -0.209 52.043 52.037 0.358 0.000 0.802 129 A CB 0.285 19.535 19.000 0.416 0.000 1.042 129 A HN 0.442 nan 8.150 nan 0.000 0.489 130 Q N -0.611 119.363 119.800 0.291 0.000 2.345 130 Q HA 0.668 5.004 4.340 -0.006 0.000 0.268 130 Q C -0.695 175.311 176.000 0.011 0.000 1.054 130 Q CA -0.535 55.429 55.803 0.268 0.000 0.835 130 Q CB 2.315 31.151 28.738 0.165 0.000 1.339 130 Q HN 1.014 nan 8.270 nan 0.000 0.447 131 A N 1.709 124.491 122.820 -0.063 0.000 2.610 131 A HA 0.593 4.909 4.320 -0.006 0.000 0.291 131 A C -1.101 176.424 177.584 -0.097 0.000 1.086 131 A CA -0.838 50.951 52.037 -0.412 0.000 0.677 131 A CB 1.258 19.450 19.000 -1.348 0.000 1.278 131 A HN 0.459 nan 8.150 nan 0.000 0.414 132 K N -0.499 119.865 120.400 -0.060 0.000 2.136 132 K HA 0.516 4.832 4.320 -0.006 0.000 0.237 132 K C -0.731 175.969 176.600 0.166 0.000 1.048 132 K CA 0.216 56.556 56.287 0.089 0.000 0.880 132 K CB 0.131 32.733 32.500 0.170 0.000 1.105 132 K HN 0.887 nan 8.250 nan 0.000 0.507 133 Y N -2.722 117.575 120.300 -0.004 0.000 2.625 133 Y HA 0.658 5.205 4.550 -0.005 0.000 0.338 133 Y C -0.957 174.992 175.900 0.082 0.000 1.123 133 Y CA -1.308 56.815 58.100 0.039 0.000 1.046 133 Y CB 1.544 40.066 38.460 0.103 0.000 1.299 133 Y HN 0.421 nan 8.280 nan 0.000 0.464 134 M N 2.660 122.351 119.600 0.151 0.000 2.386 134 M HA 0.664 5.140 4.480 -0.006 0.000 0.293 134 M C -1.818 174.600 176.300 0.198 0.000 1.120 134 M CA -0.314 55.057 55.300 0.119 0.000 0.909 134 M CB 1.722 34.355 32.600 0.054 0.000 1.661 134 M HN 0.983 nan 8.290 nan 0.000 0.452 135 c N 2.510 121.244 118.600 0.224 0.000 2.358 135 c HA 0.755 5.321 4.570 -0.006 0.000 0.354 135 c C -0.332 173.941 174.090 0.305 0.000 1.183 135 c CA -0.722 55.768 56.329 0.270 0.000 2.150 135 c CB 1.631 44.353 42.510 0.352 0.000 2.361 135 c HN 0.848 nan 8.230 nan 0.000 0.535 136 K N 1.377 121.914 120.400 0.228 0.000 2.501 136 K HA 0.649 4.965 4.320 -0.006 0.000 0.252 136 K C -1.718 174.837 176.600 -0.075 0.000 0.934 136 K CA -0.442 55.832 56.287 -0.021 0.000 0.797 136 K CB 1.024 33.405 32.500 -0.199 0.000 1.270 136 K HN 0.709 nan 8.250 nan 0.000 0.431 137 L N 2.789 123.865 121.223 -0.246 0.000 2.307 137 L HA 0.440 4.776 4.340 -0.006 0.000 0.282 137 L C -0.309 176.274 176.870 -0.478 0.000 1.051 137 L CA -0.707 53.841 54.840 -0.486 0.000 0.804 137 L CB 1.883 43.460 42.059 -0.802 0.000 1.197 137 L HN 0.663 nan 8.230 nan 0.000 0.431 138 T N 2.602 116.873 114.554 -0.473 0.000 2.809 138 T HA 0.454 4.801 4.350 -0.006 0.000 0.284 138 T C -0.462 173.946 174.700 -0.487 0.000 0.992 138 T CA -0.297 61.608 62.100 -0.325 0.000 0.957 138 T CB 0.552 69.392 68.868 -0.046 0.000 0.942 138 T HN 0.128 nan 8.240 nan 0.000 0.439 139 F N 3.026 122.907 119.950 -0.116 0.000 2.423 139 F HA 0.300 4.824 4.527 -0.005 0.000 0.356 139 F C 1.268 177.023 175.800 -0.075 0.000 1.170 139 F CA -0.747 57.188 58.000 -0.108 0.000 1.163 139 F CB 0.266 39.181 39.000 -0.142 0.000 1.318 139 F HN 0.487 nan 8.300 nan 0.000 0.569 140 E N 0.000 120.236 120.200 0.060 0.000 2.725 140 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 140 E CA 0.000 56.423 56.400 0.038 0.000 0.976 140 E CB 0.000 29.710 29.700 0.018 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440