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 1b4t_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHICEF DATA SEQUENCE GDATNGcVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPAcGVIG DATA SEQUENCE LTN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.032 0.000 1.182 1 V CA 0.000 62.311 62.300 0.019 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 Q N 1.446 121.266 119.800 0.033 0.000 2.347 2 Q HA 0.879 5.220 4.340 0.002 0.000 0.271 2 Q C -0.834 175.205 176.000 0.064 0.000 1.064 2 Q CA -0.060 55.775 55.803 0.054 0.000 0.800 2 Q CB 2.297 31.060 28.738 0.041 0.000 1.304 2 Q HN 1.340 nan 8.270 nan 0.000 0.438 3 A N 2.244 125.138 122.820 0.123 0.000 2.527 3 A HA 0.919 5.240 4.320 0.002 0.000 0.293 3 A C -1.687 176.041 177.584 0.241 0.000 1.117 3 A CA -0.606 51.509 52.037 0.130 0.000 0.723 3 A CB 2.128 21.147 19.000 0.032 0.000 1.313 3 A HN 0.643 nan 8.150 nan 0.000 0.411 4 V N -0.581 119.454 119.914 0.201 0.000 3.048 4 V HA 0.813 4.934 4.120 0.002 0.000 0.303 4 V C -1.042 175.166 176.094 0.190 0.000 1.214 4 V CA 0.245 62.672 62.300 0.212 0.000 0.984 4 V CB 1.966 33.854 31.823 0.109 0.000 1.054 4 V HN 2.143 nan 8.190 nan 0.000 0.430 5 A N 4.965 127.913 122.820 0.213 0.000 2.359 5 A HA 0.821 5.143 4.320 0.002 0.000 0.303 5 A C -1.275 176.382 177.584 0.123 0.000 1.066 5 A CA -0.500 51.638 52.037 0.168 0.000 0.730 5 A CB 1.916 21.056 19.000 0.235 0.000 1.211 5 A HN 1.118 nan 8.150 nan 0.000 0.439 6 V N 4.268 124.233 119.914 0.086 0.000 2.333 6 V HA 0.252 4.373 4.120 0.002 0.000 0.274 6 V C -0.021 176.113 176.094 0.066 0.000 1.028 6 V CA -0.210 62.131 62.300 0.069 0.000 0.851 6 V CB 0.777 32.630 31.823 0.048 0.000 1.000 6 V HN 0.737 nan 8.190 nan 0.000 0.456 7 L N 5.936 127.203 121.223 0.075 0.000 2.360 7 L HA 0.495 4.836 4.340 0.002 0.000 0.276 7 L C 0.196 177.093 176.870 0.046 0.000 1.121 7 L CA 0.085 54.965 54.840 0.067 0.000 0.845 7 L CB 0.258 42.368 42.059 0.085 0.000 1.143 7 L HN 0.580 nan 8.230 nan 0.000 0.452 8 K N 1.795 122.216 120.400 0.036 0.000 2.512 8 K HA 0.863 5.184 4.320 0.002 0.000 0.263 8 K C -0.370 176.242 176.600 0.021 0.000 0.966 8 K CA -0.751 55.551 56.287 0.026 0.000 0.851 8 K CB 2.718 35.232 32.500 0.023 0.000 1.395 8 K HN 0.732 nan 8.250 nan 0.000 0.440 9 G N -0.004 108.807 108.800 0.017 0.000 2.489 9 G HA2 0.160 4.121 3.960 0.002 0.000 0.305 9 G HA3 0.160 4.121 3.960 0.002 0.000 0.305 9 G C -1.316 173.591 174.900 0.013 0.000 1.311 9 G CA -0.523 44.586 45.100 0.014 0.000 0.813 9 G HN 0.525 nan 8.290 nan 0.000 0.480 10 D N 0.229 120.636 120.400 0.012 0.000 2.462 10 D HA 0.321 4.962 4.640 0.002 0.000 0.221 10 D C 1.406 177.713 176.300 0.011 0.000 1.173 10 D CA 0.548 54.555 54.000 0.011 0.000 0.831 10 D CB 1.241 42.047 40.800 0.010 0.000 1.001 10 D HN 0.467 nan 8.370 nan 0.000 0.499 11 A N 0.018 122.845 122.820 0.012 0.000 2.500 11 A HA 0.521 4.843 4.320 0.002 0.000 0.267 11 A C 1.672 179.263 177.584 0.011 0.000 1.290 11 A CA 0.414 52.458 52.037 0.012 0.000 0.928 11 A CB 0.088 19.096 19.000 0.013 0.000 1.066 11 A HN 0.175 nan 8.150 nan 0.000 0.516 12 G N -1.251 107.556 108.800 0.011 0.000 2.212 12 G HA2 -0.235 3.726 3.960 0.002 0.000 0.266 12 G HA3 -0.235 3.726 3.960 0.002 0.000 0.266 12 G C 0.288 175.195 174.900 0.011 0.000 0.978 12 G CA 0.353 45.459 45.100 0.010 0.000 0.632 12 G HN 0.844 nan 8.290 nan 0.000 0.537 13 V N 1.473 121.394 119.914 0.012 0.000 2.509 13 V HA 0.762 4.883 4.120 0.002 0.000 0.284 13 V C 0.586 176.690 176.094 0.017 0.000 1.047 13 V CA 0.414 62.722 62.300 0.013 0.000 0.952 13 V CB 1.487 33.318 31.823 0.012 0.000 0.988 13 V HN 1.316 nan 8.190 nan 0.000 0.469 14 S N 2.393 118.105 115.700 0.020 0.000 2.587 14 S HA 0.974 5.445 4.470 0.002 0.000 0.269 14 S C -0.488 174.132 174.600 0.033 0.000 1.154 14 S CA -0.089 58.128 58.200 0.027 0.000 0.824 14 S CB 2.001 65.215 63.200 0.022 0.000 1.118 14 S HN 1.580 nan 8.310 nan 0.000 0.462 15 G N -0.510 108.316 108.800 0.043 0.000 2.325 15 G HA2 0.536 4.497 3.960 0.002 0.000 0.295 15 G HA3 0.536 4.497 3.960 0.002 0.000 0.295 15 G C -2.131 172.807 174.900 0.063 0.000 1.274 15 G CA 0.012 45.142 45.100 0.050 0.000 0.857 15 G HN 1.502 nan 8.290 nan 0.000 0.499 16 V N -0.556 119.401 119.914 0.071 0.000 2.888 16 V HA 0.712 4.834 4.120 0.002 0.000 0.309 16 V C -0.662 175.488 176.094 0.094 0.000 1.114 16 V CA -0.673 61.670 62.300 0.073 0.000 0.940 16 V CB 1.919 33.766 31.823 0.040 0.000 1.021 16 V HN 0.846 nan 8.190 nan 0.000 0.426 17 V N 3.997 123.969 119.914 0.096 0.000 2.483 17 V HA 0.514 4.635 4.120 0.002 0.000 0.297 17 V C -0.238 175.798 176.094 -0.096 0.000 1.027 17 V CA -0.890 61.432 62.300 0.037 0.000 0.855 17 V CB 1.806 33.702 31.823 0.122 0.000 0.995 17 V HN 0.781 nan 8.190 nan 0.000 0.424 18 K N 3.735 124.009 120.400 -0.210 0.000 2.156 18 K HA 0.734 5.056 4.320 0.002 0.000 0.254 18 K C -1.493 174.870 176.600 -0.395 0.000 0.950 18 K CA -0.463 55.729 56.287 -0.157 0.000 0.849 18 K CB 2.244 34.698 32.500 -0.077 0.000 1.100 18 K HN 0.460 nan 8.250 nan 0.000 0.434 19 F N 0.676 120.621 119.950 -0.009 0.000 2.540 19 F HA 0.306 4.834 4.527 0.002 0.000 0.317 19 F C -0.002 175.782 175.800 -0.028 0.000 1.104 19 F CA -0.752 57.230 58.000 -0.030 0.000 0.913 19 F CB 2.219 41.203 39.000 -0.028 0.000 1.170 19 F HN 0.456 nan 8.300 nan 0.000 0.450 20 E N 2.612 122.893 120.200 0.134 0.000 2.274 20 E HA 0.348 4.700 4.350 0.002 0.000 0.269 20 E C -1.704 174.933 176.600 0.061 0.000 0.891 20 E CA -0.589 55.853 56.400 0.071 0.000 0.784 20 E CB 1.685 31.399 29.700 0.025 0.000 1.225 20 E HN 0.690 nan 8.360 nan 0.000 0.412 21 Q N 3.741 123.572 119.800 0.052 0.000 2.269 21 Q HA 0.485 4.827 4.340 0.002 0.000 0.263 21 Q C -0.569 175.449 176.000 0.030 0.000 0.983 21 Q CA -0.119 55.709 55.803 0.042 0.000 0.777 21 Q CB 1.655 30.420 28.738 0.046 0.000 1.273 21 Q HN 0.711 nan 8.270 nan 0.000 0.440 22 A N 2.709 125.544 122.820 0.025 0.000 1.855 22 A HA 0.031 4.353 4.320 0.002 0.000 0.215 22 A C 0.695 178.290 177.584 0.019 0.000 1.191 22 A CA 1.706 53.755 52.037 0.020 0.000 0.613 22 A CB -0.013 18.997 19.000 0.017 0.000 0.829 22 A HN 0.733 nan 8.150 nan 0.000 0.442 23 S N -2.705 113.008 115.700 0.021 0.000 2.618 23 S HA 0.451 4.922 4.470 0.002 0.000 0.277 23 S C 0.329 174.944 174.600 0.025 0.000 1.138 23 S CA 0.144 58.356 58.200 0.020 0.000 0.844 23 S CB 1.485 64.695 63.200 0.018 0.000 1.127 23 S HN 0.336 nan 8.310 nan 0.000 0.474 24 E N 0.959 121.174 120.200 0.025 0.000 2.097 24 E HA -0.183 4.168 4.350 0.002 0.000 0.196 24 E C 1.769 178.390 176.600 0.035 0.000 1.000 24 E CA 1.945 58.364 56.400 0.031 0.000 0.804 24 E CB -0.259 29.459 29.700 0.030 0.000 0.740 24 E HN 0.784 nan 8.360 nan 0.000 0.454 25 S N 0.323 116.041 115.700 0.030 0.000 2.453 25 S HA -0.105 4.366 4.470 0.002 0.000 0.231 25 S C 0.986 175.605 174.600 0.032 0.000 1.005 25 S CA 0.350 58.568 58.200 0.030 0.000 0.949 25 S CB -0.039 63.175 63.200 0.023 0.000 0.774 25 S HN 0.246 nan 8.310 nan 0.000 0.510 26 E N 3.493 123.712 120.200 0.032 0.000 2.331 26 E HA 0.242 4.594 4.350 0.002 0.000 0.272 26 E C -2.570 174.055 176.600 0.042 0.000 1.036 26 E CA -2.535 53.885 56.400 0.033 0.000 0.864 26 E CB 0.966 30.683 29.700 0.028 0.000 1.035 26 E HN 0.130 nan 8.360 nan 0.000 0.408 27 P HA 0.046 nan 4.420 nan 0.000 0.272 27 P C -0.633 176.699 177.300 0.052 0.000 1.230 27 P CA -0.220 62.915 63.100 0.058 0.000 0.788 27 P CB 0.514 32.251 31.700 0.062 0.000 0.949 28 T N 1.405 115.997 114.554 0.064 0.000 2.799 28 T HA 0.283 4.634 4.350 0.002 0.000 0.286 28 T C 0.100 174.803 174.700 0.005 0.000 0.973 28 T CA -0.064 62.073 62.100 0.062 0.000 1.035 28 T CB 0.100 69.036 68.868 0.114 0.000 0.932 28 T HN 0.268 nan 8.240 nan 0.000 0.469 29 T N 3.396 117.934 114.554 -0.027 0.000 2.743 29 T HA 0.408 4.760 4.350 0.002 0.000 0.293 29 T C 0.104 174.666 174.700 -0.230 0.000 0.945 29 T CA -0.537 61.490 62.100 -0.121 0.000 1.030 29 T CB 0.480 69.302 68.868 -0.076 0.000 0.912 29 T HN 0.321 nan 8.240 nan 0.000 0.483 30 V N 3.690 123.300 119.914 -0.507 0.000 2.394 30 V HA 0.508 4.630 4.120 0.002 0.000 0.282 30 V C 0.125 175.955 176.094 -0.440 0.000 1.031 30 V CA -0.665 61.239 62.300 -0.659 0.000 0.881 30 V CB 1.494 32.677 31.823 -1.066 0.000 0.982 30 V HN 0.929 nan 8.190 nan 0.000 0.451 31 S N 4.405 119.939 115.700 -0.277 0.000 2.532 31 S HA 0.828 5.299 4.470 0.002 0.000 0.299 31 S C -1.085 173.481 174.600 -0.057 0.000 1.105 31 S CA -0.620 57.480 58.200 -0.168 0.000 1.018 31 S CB 1.380 64.479 63.200 -0.168 0.000 1.021 31 S HN 0.751 nan 8.310 nan 0.000 0.483 32 Y N -0.265 119.987 120.300 -0.080 0.000 2.581 32 Y HA 0.826 5.377 4.550 0.002 0.000 0.345 32 Y C -0.758 175.091 175.900 -0.084 0.000 1.036 32 Y CA -1.157 56.898 58.100 -0.076 0.000 1.042 32 Y CB 1.348 39.740 38.460 -0.113 0.000 1.289 32 Y HN 0.599 nan 8.280 nan 0.000 0.471 33 E N 2.635 122.867 120.200 0.052 0.000 2.334 33 E HA 0.583 4.934 4.350 0.002 0.000 0.280 33 E C -2.143 174.489 176.600 0.053 0.000 0.899 33 E CA -0.429 55.972 56.400 0.001 0.000 0.813 33 E CB 1.419 31.095 29.700 -0.040 0.000 1.318 33 E HN 0.782 nan 8.360 nan 0.000 0.399 34 I N 2.986 123.589 120.570 0.055 0.000 2.533 34 I HA 0.680 4.852 4.170 0.002 0.000 0.290 34 I C -0.303 175.823 176.117 0.015 0.000 1.056 34 I CA -0.767 60.552 61.300 0.032 0.000 1.057 34 I CB 1.960 39.962 38.000 0.005 0.000 1.240 34 I HN 0.518 nan 8.210 nan 0.000 0.423 35 A N 3.436 126.263 122.820 0.012 0.000 2.346 35 A HA 0.870 5.192 4.320 0.002 0.000 0.313 35 A C 0.681 178.268 177.584 0.007 0.000 1.140 35 A CA -0.079 51.962 52.037 0.006 0.000 0.826 35 A CB 1.306 20.309 19.000 0.005 0.000 1.332 35 A HN 1.297 nan 8.150 nan 0.000 0.457 36 G N 0.133 108.936 108.800 0.005 0.000 2.141 36 G HA2 -0.202 3.759 3.960 0.002 0.000 0.242 36 G HA3 -0.202 3.759 3.960 0.002 0.000 0.242 36 G C 0.052 174.955 174.900 0.005 0.000 0.982 36 G CA 0.241 45.345 45.100 0.006 0.000 0.662 36 G HN 0.787 nan 8.290 nan 0.000 0.527 37 N N 0.185 118.887 118.700 0.003 0.000 2.405 37 N HA 0.455 5.196 4.740 0.002 0.000 0.269 37 N C 0.464 175.977 175.510 0.004 0.000 1.249 37 N CA -0.079 52.973 53.050 0.003 0.000 0.974 37 N CB 0.551 39.036 38.487 -0.004 0.000 1.204 37 N HN 0.156 nan 8.380 nan 0.000 0.565 38 S N 1.728 117.431 115.700 0.006 0.000 2.572 38 S HA 0.175 4.646 4.470 0.002 0.000 0.279 38 S C -2.086 172.515 174.600 0.003 0.000 1.341 38 S CA -0.704 57.500 58.200 0.006 0.000 1.043 38 S CB 0.560 63.765 63.200 0.008 0.000 0.887 38 S HN 0.427 nan 8.310 nan 0.000 0.516 39 P HA 0.147 nan 4.420 nan 0.000 0.278 39 P C -0.784 176.517 177.300 0.001 0.000 1.238 39 P CA -0.360 62.741 63.100 0.001 0.000 0.794 39 P CB 0.280 31.980 31.700 0.001 0.000 0.955 40 N N -0.810 117.890 118.700 0.000 0.000 2.667 40 N HA -0.161 4.580 4.740 0.002 0.000 0.263 40 N C -0.200 175.310 175.510 0.001 0.000 1.038 40 N CA 1.351 54.401 53.050 0.000 0.000 0.749 40 N CB -1.459 37.029 38.487 0.000 0.000 0.892 40 N HN 0.703 nan 8.380 nan 0.000 0.546 41 A N 0.075 122.895 122.820 -0.000 0.000 2.564 41 A HA 0.726 5.048 4.320 0.002 0.000 0.288 41 A C -0.767 176.815 177.584 -0.004 0.000 1.164 41 A CA -0.675 51.362 52.037 0.000 0.000 0.712 41 A CB 1.742 20.743 19.000 0.003 0.000 1.303 41 A HN 0.178 nan 8.150 nan 0.000 0.418 42 E N 0.656 120.854 120.200 -0.003 0.000 2.176 42 E HA 0.521 4.872 4.350 0.002 0.000 0.267 42 E C -1.057 175.541 176.600 -0.004 0.000 0.893 42 E CA -0.807 55.588 56.400 -0.009 0.000 0.761 42 E CB 1.454 31.151 29.700 -0.005 0.000 1.133 42 E HN 0.402 nan 8.360 nan 0.000 0.409 43 R N 1.229 121.718 120.500 -0.018 0.000 2.599 43 R HA 0.389 4.730 4.340 0.002 0.000 0.295 43 R C -0.027 176.271 176.300 -0.003 0.000 0.963 43 R CA -0.940 55.161 56.100 0.001 0.000 0.883 43 R CB 1.699 31.994 30.300 -0.007 0.000 1.171 43 R HN 0.669 nan 8.270 nan 0.000 0.450 44 G N 1.849 110.670 108.800 0.035 0.000 2.353 44 G HA2 0.171 4.133 3.960 0.002 0.000 0.239 44 G HA3 0.171 4.133 3.960 0.002 0.000 0.239 44 G C -0.942 173.898 174.900 -0.099 0.000 1.295 44 G CA 0.136 45.200 45.100 -0.061 0.000 0.884 44 G HN 0.387 nan 8.290 nan 0.000 0.537 45 F N 3.169 122.810 119.950 -0.515 0.000 2.577 45 F HA 0.503 5.031 4.527 0.002 0.000 0.344 45 F C -0.258 175.348 175.800 -0.322 0.000 1.145 45 F CA -1.230 56.555 58.000 -0.358 0.000 0.996 45 F CB 0.946 39.779 39.000 -0.278 0.000 1.248 45 F HN 0.621 nan 8.300 nan 0.000 0.447 46 H N 4.709 123.719 119.070 -0.100 0.000 2.865 46 H HA 0.641 5.198 4.556 0.001 0.000 0.372 46 H C -0.912 174.292 175.328 -0.207 0.000 1.173 46 H CA -1.184 54.743 56.048 -0.202 0.000 1.147 46 H CB 2.611 32.228 29.762 -0.242 0.000 1.805 46 H HN 0.369 nan 8.280 nan 0.000 0.553 47 I N 1.738 122.302 120.570 -0.010 0.000 2.354 47 I HA 0.242 4.413 4.170 0.002 0.000 0.292 47 I C -0.381 175.762 176.117 0.043 0.000 0.989 47 I CA -0.432 60.860 61.300 -0.014 0.000 1.188 47 I CB 0.924 38.915 38.000 -0.014 0.000 1.342 47 I HN 0.465 nan 8.210 nan 0.000 0.457 48 C N 4.210 123.520 119.300 0.017 0.000 2.349 48 C HA 0.148 4.609 4.460 0.002 0.000 0.361 48 C C 2.020 176.909 174.990 -0.168 0.000 1.189 48 C CA -0.405 58.617 59.018 0.007 0.000 2.155 48 C CB 1.466 29.232 27.740 0.044 0.000 2.336 48 C HN 0.880 nan 8.230 nan 0.000 0.540 49 E N 0.016 120.040 120.200 -0.293 0.000 2.085 49 E HA -0.141 4.210 4.350 0.002 0.000 0.194 49 E C -0.398 175.782 176.600 -0.700 0.000 0.994 49 E CA 1.440 57.481 56.400 -0.599 0.000 0.801 49 E CB 0.103 29.270 29.700 -0.888 0.000 0.743 49 E HN 0.597 nan 8.360 nan 0.000 0.453 50 F N -0.938 118.968 119.950 -0.074 0.000 2.450 50 F HA 0.439 4.968 4.527 0.002 0.000 0.332 50 F C 0.965 176.717 175.800 -0.080 0.000 1.093 50 F CA -0.884 57.068 58.000 -0.081 0.000 1.003 50 F CB 1.641 40.614 39.000 -0.045 0.000 1.151 50 F HN -0.170 nan 8.300 nan 0.000 0.474 51 G N 0.881 109.746 108.800 0.108 0.000 3.943 51 G HA2 0.122 4.083 3.960 0.002 0.000 0.275 51 G HA3 0.122 4.083 3.960 0.002 0.000 0.275 51 G C -0.879 174.051 174.900 0.051 0.000 1.234 51 G CA -0.161 44.959 45.100 0.033 0.000 1.522 51 G HN 0.494 nan 8.290 nan 0.000 0.636 52 D N 0.856 121.308 120.400 0.088 0.000 2.441 52 D HA 0.473 5.114 4.640 0.002 0.000 0.231 52 D C 0.610 176.933 176.300 0.038 0.000 1.073 52 D CA -0.695 53.333 54.000 0.046 0.000 0.850 52 D CB 1.529 42.345 40.800 0.026 0.000 1.062 52 D HN 0.074 nan 8.370 nan 0.000 0.524 53 A N 2.966 125.797 122.820 0.020 0.000 2.610 53 A HA 0.126 4.447 4.320 0.002 0.000 0.286 53 A C 1.583 179.172 177.584 0.009 0.000 1.306 53 A CA 0.110 52.157 52.037 0.018 0.000 0.942 53 A CB -0.405 18.605 19.000 0.016 0.000 1.112 53 A HN 0.565 nan 8.150 nan 0.000 0.527 54 T N -2.497 112.059 114.554 0.002 0.000 2.962 54 T HA -0.067 4.284 4.350 0.002 0.000 0.270 54 T C 0.755 175.454 174.700 -0.001 0.000 1.088 54 T CA 1.374 63.472 62.100 -0.004 0.000 1.127 54 T CB -0.268 68.591 68.868 -0.016 0.000 0.883 54 T HN 0.363 nan 8.240 nan 0.000 0.493 55 N N 0.931 119.634 118.700 0.005 0.000 2.791 55 N HA 0.425 5.167 4.740 0.002 0.000 0.265 55 N C 0.713 176.233 175.510 0.016 0.000 1.580 55 N CA 0.490 53.545 53.050 0.008 0.000 0.809 55 N CB 0.409 38.900 38.487 0.007 0.000 1.178 55 N HN 0.503 nan 8.380 nan 0.000 0.499 56 G N 1.075 109.884 108.800 0.014 0.000 2.596 56 G HA2 -0.355 3.606 3.960 0.002 0.000 0.295 56 G HA3 -0.355 3.606 3.960 0.002 0.000 0.295 56 G C 0.836 175.749 174.900 0.022 0.000 1.240 56 G CA 0.380 45.490 45.100 0.017 0.000 0.985 56 G HN 0.547 nan 8.290 nan 0.000 0.555 57 c N 0.274 118.887 118.600 0.022 0.000 2.791 57 c HA 0.383 4.954 4.570 0.002 0.000 0.270 57 c C 2.824 176.937 174.090 0.039 0.000 1.257 57 c CA 0.622 56.965 56.329 0.024 0.000 1.699 57 c CB -0.887 41.628 42.510 0.008 0.000 1.904 57 c HN 0.526 nan 8.230 nan 0.000 0.603 58 V N 1.815 121.753 119.914 0.040 0.000 2.548 58 V HA -0.118 4.004 4.120 0.002 0.000 0.249 58 V C 2.321 178.456 176.094 0.068 0.000 1.055 58 V CA 2.345 64.675 62.300 0.050 0.000 1.065 58 V CB -0.740 31.106 31.823 0.039 0.000 0.681 58 V HN 0.691 nan 8.190 nan 0.000 0.462 59 S N 0.960 116.697 115.700 0.063 0.000 2.603 59 S HA 0.107 4.579 4.470 0.002 0.000 0.229 59 S C 1.854 176.551 174.600 0.163 0.000 0.972 59 S CA 0.743 58.991 58.200 0.080 0.000 0.935 59 S CB -0.223 62.997 63.200 0.034 0.000 0.769 59 S HN 0.541 nan 8.310 nan 0.000 0.536 60 A N 1.527 124.434 122.820 0.145 0.000 2.066 60 A HA 0.493 4.814 4.320 0.002 0.000 0.218 60 A C 1.619 179.314 177.584 0.184 0.000 1.157 60 A CA 0.739 52.870 52.037 0.155 0.000 0.670 60 A CB -1.203 17.844 19.000 0.077 0.000 0.804 60 A HN 1.384 nan 8.150 nan 0.000 0.453 61 G N -0.774 108.145 108.800 0.199 0.000 2.642 61 G HA2 -0.148 3.813 3.960 0.002 0.000 0.231 61 G HA3 -0.148 3.813 3.960 0.002 0.000 0.231 61 G C -2.498 172.417 174.900 0.025 0.000 1.338 61 G CA -0.217 44.981 45.100 0.163 0.000 0.883 61 G HN 0.552 nan 8.290 nan 0.000 0.570 62 P HA 0.290 nan 4.420 nan 0.000 0.277 62 P C -0.086 177.178 177.300 -0.060 0.000 1.271 62 P CA -0.327 62.705 63.100 -0.112 0.000 0.795 62 P CB 0.296 31.910 31.700 -0.143 0.000 1.101 63 H N -0.716 118.273 119.070 -0.135 0.000 2.972 63 H HA 0.000 4.557 4.556 0.001 0.000 0.343 63 H C 0.140 175.375 175.328 -0.156 0.000 1.054 63 H CA -0.617 55.361 56.048 -0.117 0.000 1.412 63 H CB -0.023 29.667 29.762 -0.119 0.000 1.385 63 H HN 0.291 nan 8.280 nan 0.000 0.600 64 F N 3.256 123.136 119.950 -0.116 0.000 2.571 64 F HA -0.020 4.507 4.527 0.002 0.000 0.384 64 F C 0.286 175.969 175.800 -0.195 0.000 1.058 64 F CA -0.353 57.529 58.000 -0.197 0.000 1.200 64 F CB -0.109 38.787 39.000 -0.174 0.000 1.077 64 F HN 0.523 nan 8.300 nan 0.000 0.558 65 N N 7.721 126.105 118.700 -0.525 0.000 2.700 65 N HA 0.279 5.020 4.740 0.002 0.000 0.242 65 N C -2.162 173.012 175.510 -0.560 0.000 1.541 65 N CA -1.287 51.472 53.050 -0.485 0.000 0.764 65 N CB 0.595 38.847 38.487 -0.391 0.000 1.319 65 N HN 0.243 nan 8.380 nan 0.000 0.518 66 P HA -0.025 nan 4.420 nan 0.000 0.222 66 P C 0.282 177.244 177.300 -0.564 0.000 1.147 66 P CA 0.819 63.432 63.100 -0.811 0.000 0.790 66 P CB -0.013 31.010 31.700 -1.128 0.000 0.780 67 F N 0.210 120.053 119.950 -0.177 0.000 2.660 67 F HA 0.295 4.823 4.527 0.002 0.000 0.302 67 F C 1.010 176.778 175.800 -0.054 0.000 1.103 67 F CA -0.922 57.021 58.000 -0.094 0.000 1.340 67 F CB -0.724 38.227 39.000 -0.081 0.000 1.048 67 F HN -0.171 nan 8.300 nan 0.000 0.551 68 K N 0.663 121.091 120.400 0.046 0.000 3.148 68 K HA -0.239 4.082 4.320 0.002 0.000 0.267 68 K C 0.072 176.728 176.600 0.094 0.000 0.996 68 K CA 0.578 56.896 56.287 0.051 0.000 0.737 68 K CB -1.265 31.258 32.500 0.038 0.000 1.308 68 K HN 0.373 nan 8.250 nan 0.000 0.470 69 K N 0.399 120.884 120.400 0.142 0.000 2.267 69 K HA 0.331 4.653 4.320 0.002 0.000 0.236 69 K C 0.930 177.615 176.600 0.142 0.000 1.030 69 K CA -0.386 55.971 56.287 0.116 0.000 0.930 69 K CB 0.957 33.509 32.500 0.087 0.000 1.182 69 K HN 0.241 nan 8.250 nan 0.000 0.474 70 T N -2.058 112.497 114.554 0.001 0.000 2.881 70 T HA 0.109 4.461 4.350 0.002 0.000 0.278 70 T C 0.010 174.420 174.700 -0.483 0.000 0.982 70 T CA -0.579 61.473 62.100 -0.081 0.000 0.989 70 T CB 0.720 69.568 68.868 -0.034 0.000 1.058 70 T HN 0.550 nan 8.240 nan 0.000 0.529 71 H N -0.703 118.002 119.070 -0.607 0.000 2.803 71 H HA 0.537 5.094 4.556 0.002 0.000 0.330 71 H C 0.457 175.610 175.328 -0.291 0.000 1.057 71 H CA 1.264 56.929 56.048 -0.639 0.000 1.458 71 H CB -0.130 29.485 29.762 -0.246 0.000 1.470 71 H HN 1.019 nan 8.280 nan 0.000 0.560 72 G N 1.983 110.324 108.800 -0.764 0.000 2.827 72 G HA2 0.594 4.556 3.960 0.002 0.000 0.296 72 G HA3 0.594 4.556 3.960 0.002 0.000 0.296 72 G C -1.298 173.359 174.900 -0.405 0.000 1.362 72 G CA -0.421 44.438 45.100 -0.402 0.000 0.809 72 G HN 0.871 nan 8.290 nan 0.000 0.522 73 A N 0.104 122.809 122.820 -0.191 0.000 2.286 73 A HA 0.741 5.062 4.320 0.002 0.000 0.286 73 A C -0.881 176.636 177.584 -0.112 0.000 1.097 73 A CA -1.074 50.891 52.037 -0.121 0.000 0.821 73 A CB 0.888 19.851 19.000 -0.063 0.000 1.076 73 A HN 0.385 nan 8.150 nan 0.000 0.490 74 P HA -0.144 nan 4.420 nan 0.000 0.219 74 P C 1.089 178.374 177.300 -0.025 0.000 1.146 74 P CA 1.998 65.070 63.100 -0.047 0.000 0.808 74 P CB -0.263 31.404 31.700 -0.055 0.000 0.779 75 T N -4.462 110.073 114.554 -0.032 0.000 3.113 75 T HA 0.045 4.396 4.350 0.002 0.000 0.256 75 T C 0.608 175.295 174.700 -0.023 0.000 1.131 75 T CA -0.087 62.003 62.100 -0.017 0.000 1.074 75 T CB -0.551 68.309 68.868 -0.014 0.000 0.944 75 T HN -0.019 nan 8.240 nan 0.000 0.516 76 D N 1.721 122.096 120.400 -0.041 0.000 2.362 76 D HA 0.139 4.780 4.640 0.002 0.000 0.242 76 D C 1.121 177.399 176.300 -0.037 0.000 1.132 76 D CA -0.346 53.626 54.000 -0.046 0.000 0.907 76 D CB 0.980 41.735 40.800 -0.075 0.000 1.195 76 D HN 0.142 nan 8.370 nan 0.000 0.429 77 E N 0.322 120.502 120.200 -0.033 0.000 2.122 77 E HA -0.021 4.330 4.350 0.002 0.000 0.190 77 E C -0.209 176.373 176.600 -0.031 0.000 0.977 77 E CA 0.514 56.898 56.400 -0.027 0.000 0.820 77 E CB 0.482 30.167 29.700 -0.026 0.000 0.770 77 E HN 0.125 nan 8.360 nan 0.000 0.462 78 V N 3.336 123.224 119.914 -0.043 0.000 2.318 78 V HA 0.318 4.439 4.120 0.002 0.000 0.271 78 V C -0.126 175.909 176.094 -0.098 0.000 1.030 78 V CA -0.245 62.025 62.300 -0.051 0.000 0.844 78 V CB 0.717 32.512 31.823 -0.047 0.000 1.015 78 V HN 0.242 nan 8.190 nan 0.000 0.460 79 R N 2.176 122.618 120.500 -0.098 0.000 2.728 79 R HA 0.540 4.881 4.340 0.002 0.000 0.274 79 R C -1.163 175.085 176.300 -0.086 0.000 1.032 79 R CA -1.063 54.921 56.100 -0.193 0.000 0.866 79 R CB 1.278 31.480 30.300 -0.164 0.000 1.263 79 R HN 0.586 nan 8.270 nan 0.000 0.475 80 H N -0.411 118.609 119.070 -0.084 0.000 2.547 80 H HA 0.159 4.716 4.556 0.002 0.000 0.362 80 H C 0.957 176.244 175.328 -0.067 0.000 1.181 80 H CA -0.705 55.307 56.048 -0.059 0.000 1.376 80 H CB 1.697 31.460 29.762 0.002 0.000 1.488 80 H HN 0.257 nan 8.280 nan 0.000 0.583 81 V N 1.823 121.751 119.914 0.023 0.000 2.427 81 V HA -0.160 3.961 4.120 0.002 0.000 0.248 81 V C 2.206 178.351 176.094 0.086 0.000 1.051 81 V CA 2.270 64.575 62.300 0.009 0.000 1.048 81 V CB -0.587 31.145 31.823 -0.153 0.000 0.666 81 V HN 1.046 nan 8.190 nan 0.000 0.456 82 G N -0.555 108.307 108.800 0.103 0.000 3.061 82 G HA2 -0.049 3.913 3.960 0.002 0.000 0.208 82 G HA3 -0.049 3.913 3.960 0.002 0.000 0.208 82 G C 0.026 174.928 174.900 0.005 0.000 1.175 82 G CA -0.131 45.019 45.100 0.082 0.000 0.812 82 G HN 0.417 nan 8.290 nan 0.000 0.523 83 D N 0.811 121.214 120.400 0.004 0.000 2.422 83 D HA 0.273 4.914 4.640 0.002 0.000 0.227 83 D C 1.133 177.455 176.300 0.036 0.000 1.190 83 D CA 0.018 53.994 54.000 -0.040 0.000 0.905 83 D CB 1.086 41.761 40.800 -0.209 0.000 1.034 83 D HN 0.159 nan 8.370 nan 0.000 0.507 84 M N 0.715 120.380 119.600 0.108 0.000 2.419 84 M HA 0.217 4.698 4.480 0.002 0.000 0.252 84 M C 1.191 177.484 176.300 -0.012 0.000 1.143 84 M CA -0.251 55.083 55.300 0.056 0.000 0.985 84 M CB 0.530 33.210 32.600 0.133 0.000 1.489 84 M HN 0.483 nan 8.290 nan 0.000 0.484 85 G N 1.855 110.702 108.800 0.079 0.000 2.509 85 G HA2 -0.224 3.737 3.960 0.002 0.000 0.259 85 G HA3 -0.224 3.737 3.960 0.002 0.000 0.259 85 G C -0.509 174.431 174.900 0.066 0.000 1.169 85 G CA -0.589 44.545 45.100 0.057 0.000 0.953 85 G HN 0.454 nan 8.290 nan 0.000 0.563 86 N N 0.154 118.850 118.700 -0.007 0.000 2.272 86 N HA 0.588 5.329 4.740 0.002 0.000 0.305 86 N C -0.075 175.369 175.510 -0.109 0.000 1.103 86 N CA 0.242 53.273 53.050 -0.033 0.000 0.791 86 N CB 2.244 40.724 38.487 -0.013 0.000 1.356 86 N HN 1.230 nan 8.380 nan 0.000 0.486 87 V N -1.062 118.747 119.914 -0.176 0.000 2.547 87 V HA 0.553 4.674 4.120 0.002 0.000 0.299 87 V C 0.139 176.182 176.094 -0.085 0.000 1.040 87 V CA -0.812 61.352 62.300 -0.226 0.000 0.913 87 V CB 1.381 32.851 31.823 -0.588 0.000 0.992 87 V HN 0.403 nan 8.190 nan 0.000 0.449 88 K N 2.707 123.100 120.400 -0.010 0.000 2.174 88 K HA 0.554 4.876 4.320 0.002 0.000 0.275 88 K C 0.233 176.838 176.600 0.008 0.000 1.015 88 K CA -0.183 56.104 56.287 0.000 0.000 0.933 88 K CB 1.511 34.018 32.500 0.011 0.000 1.025 88 K HN 1.022 nan 8.250 nan 0.000 0.463 89 T N -1.007 113.546 114.554 -0.001 0.000 2.895 89 T HA 0.263 4.614 4.350 0.002 0.000 0.283 89 T C -0.118 174.582 174.700 0.000 0.000 1.014 89 T CA -1.094 61.006 62.100 0.000 0.000 1.037 89 T CB 1.293 70.158 68.868 -0.005 0.000 1.006 89 T HN 0.592 nan 8.240 nan 0.000 0.468 90 D N 0.691 121.091 120.400 -0.001 0.000 2.469 90 D HA 0.118 4.760 4.640 0.002 0.000 0.278 90 D C 1.417 177.716 176.300 -0.002 0.000 1.231 90 D CA -0.688 53.311 54.000 -0.002 0.000 1.075 90 D CB 0.307 41.103 40.800 -0.006 0.000 1.121 90 D HN 0.649 nan 8.370 nan 0.000 0.571 91 E N -0.377 119.821 120.200 -0.003 0.000 2.338 91 E HA -0.204 4.148 4.350 0.002 0.000 0.197 91 E C 0.283 176.882 176.600 -0.002 0.000 1.007 91 E CA 0.857 57.256 56.400 -0.002 0.000 0.849 91 E CB -0.518 29.181 29.700 -0.002 0.000 0.774 91 E HN 0.343 nan 8.360 nan 0.000 0.506 92 N N 0.062 118.760 118.700 -0.003 0.000 2.230 92 N HA 0.163 4.905 4.740 0.002 0.000 0.202 92 N C 0.582 176.091 175.510 -0.001 0.000 1.119 92 N CA 0.805 53.853 53.050 -0.002 0.000 0.851 92 N CB 1.026 39.511 38.487 -0.004 0.000 0.990 92 N HN 0.370 nan 8.380 nan 0.000 0.497 93 G N -0.497 108.303 108.800 -0.001 0.000 2.143 93 G HA2 -0.250 3.712 3.960 0.002 0.000 0.248 93 G HA3 -0.250 3.712 3.960 0.002 0.000 0.248 93 G C -0.219 174.680 174.900 -0.001 0.000 0.991 93 G CA 0.370 45.469 45.100 -0.001 0.000 0.689 93 G HN 0.176 nan 8.290 nan 0.000 0.522 94 V N 0.396 120.308 119.914 -0.002 0.000 2.472 94 V HA 0.789 4.911 4.120 0.002 0.000 0.290 94 V C 0.588 176.684 176.094 0.004 0.000 1.037 94 V CA -0.085 62.215 62.300 -0.001 0.000 0.908 94 V CB 1.750 33.568 31.823 -0.007 0.000 0.985 94 V HN 1.184 nan 8.190 nan 0.000 0.454 95 A N 4.952 127.783 122.820 0.019 0.000 2.291 95 A HA 0.776 5.098 4.320 0.002 0.000 0.311 95 A C -0.470 177.153 177.584 0.066 0.000 1.224 95 A CA -0.644 51.432 52.037 0.066 0.000 0.821 95 A CB 0.804 19.843 19.000 0.065 0.000 1.172 95 A HN 0.778 nan 8.150 nan 0.000 0.494 96 K N 2.320 122.690 120.400 -0.051 0.000 2.443 96 K HA 0.695 5.016 4.320 0.002 0.000 0.252 96 K C -0.103 176.219 176.600 -0.462 0.000 0.933 96 K CA -0.043 56.086 56.287 -0.264 0.000 0.792 96 K CB 1.950 34.356 32.500 -0.156 0.000 1.185 96 K HN 1.162 nan 8.250 nan 0.000 0.425 97 G N 0.500 108.713 108.800 -0.977 0.000 2.427 97 G HA2 0.473 4.434 3.960 0.002 0.000 0.306 97 G HA3 0.473 4.434 3.960 0.002 0.000 0.306 97 G C -1.668 172.816 174.900 -0.692 0.000 1.280 97 G CA -0.474 44.176 45.100 -0.749 0.000 0.837 97 G HN 0.532 nan 8.290 nan 0.000 0.482 98 S N -1.581 114.025 115.700 -0.156 0.000 2.567 98 S HA 0.863 5.334 4.470 0.002 0.000 0.270 98 S C -1.759 173.019 174.600 0.297 0.000 1.152 98 S CA -0.179 58.024 58.200 0.006 0.000 0.835 98 S CB 1.176 64.329 63.200 -0.079 0.000 1.115 98 S HN 1.983 nan 8.310 nan 0.000 0.459 99 F N -0.021 119.981 119.950 0.088 0.000 2.842 99 F HA 0.681 5.210 4.527 0.003 0.000 0.319 99 F C -1.846 174.007 175.800 0.088 0.000 1.159 99 F CA -1.116 56.941 58.000 0.096 0.000 0.902 99 F CB 0.648 39.731 39.000 0.139 0.000 1.311 99 F HN 0.489 nan 8.300 nan 0.000 0.453 100 K N 0.738 121.271 120.400 0.222 0.000 2.259 100 K HA 0.616 4.937 4.320 0.002 0.000 0.249 100 K C -1.951 174.803 176.600 0.257 0.000 0.942 100 K CA -0.856 55.499 56.287 0.114 0.000 0.816 100 K CB 2.375 34.928 32.500 0.089 0.000 1.155 100 K HN 0.780 nan 8.250 nan 0.000 0.428 101 D N -0.555 119.956 120.400 0.185 0.000 2.857 101 D HA 0.116 4.757 4.640 0.002 0.000 0.227 101 D C 0.130 176.513 176.300 0.139 0.000 1.192 101 D CA -0.486 53.644 54.000 0.216 0.000 0.857 101 D CB 1.592 42.575 40.800 0.304 0.000 1.645 101 D HN 0.406 nan 8.370 nan 0.000 0.482 102 S N 2.069 117.840 115.700 0.118 0.000 2.517 102 S HA 0.097 4.568 4.470 0.002 0.000 0.214 102 S C 1.581 176.240 174.600 0.098 0.000 0.991 102 S CA -0.224 58.032 58.200 0.092 0.000 0.906 102 S CB 0.007 63.249 63.200 0.071 0.000 0.789 102 S HN 0.533 nan 8.310 nan 0.000 0.513 103 L N 0.548 121.839 121.223 0.114 0.000 2.249 103 L HA 0.391 4.732 4.340 0.002 0.000 0.207 103 L C 0.525 177.473 176.870 0.129 0.000 1.090 103 L CA 0.406 55.322 54.840 0.125 0.000 0.802 103 L CB -0.151 41.982 42.059 0.123 0.000 0.947 103 L HN 0.262 nan 8.230 nan 0.000 0.453 104 I N 1.107 121.759 120.570 0.137 0.000 2.471 104 I HA 0.022 4.193 4.170 0.002 0.000 0.286 104 I C -0.079 176.100 176.117 0.102 0.000 1.079 104 I CA 0.579 61.959 61.300 0.134 0.000 1.398 104 I CB 0.460 38.564 38.000 0.173 0.000 1.403 104 I HN 0.072 nan 8.210 nan 0.000 0.530 105 K N 6.134 126.576 120.400 0.071 0.000 2.477 105 K HA 0.497 4.818 4.320 0.002 0.000 0.255 105 K C -0.133 176.460 176.600 -0.012 0.000 0.952 105 K CA -0.782 55.532 56.287 0.045 0.000 0.826 105 K CB 2.460 34.997 32.500 0.062 0.000 1.331 105 K HN 0.469 nan 8.250 nan 0.000 0.437 106 L N 1.734 122.948 121.223 -0.016 0.000 2.640 106 L HA 0.365 4.706 4.340 0.002 0.000 0.230 106 L C -0.097 176.755 176.870 -0.029 0.000 1.123 106 L CA 0.210 55.017 54.840 -0.054 0.000 0.900 106 L CB 0.162 42.200 42.059 -0.035 0.000 1.146 106 L HN 0.435 nan 8.230 nan 0.000 0.484 107 I N -0.779 119.789 120.570 -0.002 0.000 2.730 107 I HA 0.698 4.869 4.170 0.002 0.000 0.298 107 I C 0.378 176.508 176.117 0.021 0.000 1.089 107 I CA -0.660 60.644 61.300 0.007 0.000 1.041 107 I CB 2.047 40.055 38.000 0.014 0.000 1.235 107 I HN 0.044 nan 8.210 nan 0.000 0.423 108 G N 5.343 114.156 108.800 0.021 0.000 2.631 108 G HA2 -0.103 3.858 3.960 0.002 0.000 0.504 108 G HA3 -0.103 3.858 3.960 0.002 0.000 0.504 108 G C -2.325 172.599 174.900 0.040 0.000 1.306 108 G CA -0.384 44.737 45.100 0.035 0.000 0.897 108 G HN 0.493 nan 8.290 nan 0.000 0.520 109 P HA -0.013 nan 4.420 nan 0.000 0.226 109 P C 1.349 178.701 177.300 0.086 0.000 1.153 109 P CA 2.171 65.308 63.100 0.061 0.000 0.777 109 P CB -0.133 31.607 31.700 0.067 0.000 0.794 110 T N -4.310 110.307 114.554 0.104 0.000 3.176 110 T HA 0.166 4.517 4.350 0.002 0.000 0.263 110 T C 0.703 175.514 174.700 0.186 0.000 1.021 110 T CA -0.418 61.790 62.100 0.181 0.000 0.905 110 T CB -0.691 68.239 68.868 0.104 0.000 1.057 110 T HN -0.033 nan 8.240 nan 0.000 0.558 111 S N 1.544 117.276 115.700 0.053 0.000 2.558 111 S HA 0.091 4.563 4.470 0.002 0.000 0.293 111 S C 1.462 175.963 174.600 -0.165 0.000 1.292 111 S CA -0.084 58.092 58.200 -0.040 0.000 1.063 111 S CB 0.480 63.646 63.200 -0.058 0.000 0.831 111 S HN 0.630 nan 8.310 nan 0.000 0.499 112 V N 3.962 123.739 119.914 -0.228 0.000 3.649 112 V HA 0.322 4.443 4.120 0.002 0.000 0.275 112 V C 0.585 176.457 176.094 -0.371 0.000 1.281 112 V CA -0.118 61.951 62.300 -0.386 0.000 1.143 112 V CB -0.425 31.169 31.823 -0.381 0.000 0.892 112 V HN 0.563 nan 8.190 nan 0.000 0.441 113 V N 2.841 122.588 119.914 -0.278 0.000 2.540 113 V HA 0.505 4.627 4.120 0.002 0.000 0.297 113 V C 1.675 177.657 176.094 -0.187 0.000 1.024 113 V CA 1.478 63.648 62.300 -0.216 0.000 1.105 113 V CB -0.167 31.571 31.823 -0.142 0.000 0.938 113 V HN 0.928 nan 8.190 nan 0.000 0.482 114 G N 4.433 113.140 108.800 -0.156 0.000 2.175 114 G HA2 -0.210 3.751 3.960 0.002 0.000 0.244 114 G HA3 -0.210 3.751 3.960 0.002 0.000 0.244 114 G C 0.317 175.137 174.900 -0.133 0.000 0.982 114 G CA 0.257 45.287 45.100 -0.117 0.000 0.641 114 G HN 0.628 nan 8.290 nan 0.000 0.527 115 R N -0.180 120.196 120.500 -0.206 0.000 2.843 115 R HA 0.770 5.112 4.340 0.002 0.000 0.232 115 R C -0.284 175.928 176.300 -0.147 0.000 1.305 115 R CA -0.343 55.622 56.100 -0.225 0.000 1.096 115 R CB 0.861 30.910 30.300 -0.419 0.000 1.455 115 R HN 0.150 nan 8.270 nan 0.000 0.520 116 S N 0.106 115.736 115.700 -0.117 0.000 2.537 116 S HA 0.417 4.888 4.470 0.002 0.000 0.301 116 S C -0.696 173.880 174.600 -0.041 0.000 1.092 116 S CA -0.794 57.375 58.200 -0.051 0.000 1.048 116 S CB 2.072 65.267 63.200 -0.008 0.000 1.053 116 S HN 0.207 nan 8.310 nan 0.000 0.501 117 V N 2.913 122.826 119.914 -0.000 0.000 2.435 117 V HA 0.558 4.680 4.120 0.002 0.000 0.290 117 V C -0.433 175.662 176.094 0.001 0.000 1.030 117 V CA -0.502 61.794 62.300 -0.006 0.000 0.881 117 V CB 1.586 33.450 31.823 0.069 0.000 0.983 117 V HN 0.657 nan 8.190 nan 0.000 0.445 118 V N 5.686 125.580 119.914 -0.034 0.000 2.656 118 V HA 0.540 4.662 4.120 0.002 0.000 0.307 118 V C -0.628 175.433 176.094 -0.055 0.000 1.051 118 V CA -0.647 61.623 62.300 -0.050 0.000 0.893 118 V CB 2.065 33.845 31.823 -0.072 0.000 0.999 118 V HN 0.734 nan 8.190 nan 0.000 0.426 119 I N 4.018 124.561 120.570 -0.044 0.000 2.377 119 I HA 0.511 4.682 4.170 0.002 0.000 0.293 119 I C -0.054 175.966 176.117 -0.161 0.000 0.987 119 I CA 0.187 61.491 61.300 0.007 0.000 1.185 119 I CB 1.081 39.121 38.000 0.067 0.000 1.341 119 I HN 0.607 nan 8.210 nan 0.000 0.455 120 H N 5.454 124.531 119.070 0.012 0.000 2.495 120 H HA 0.462 5.019 4.556 0.002 0.000 0.350 120 H C 0.432 175.770 175.328 0.017 0.000 1.202 120 H CA 0.084 56.146 56.048 0.023 0.000 1.322 120 H CB 1.839 31.615 29.762 0.022 0.000 1.544 120 H HN 0.740 nan 8.280 nan 0.000 0.565 121 A N 1.854 124.777 122.820 0.173 0.000 2.123 121 A HA 0.192 4.513 4.320 0.002 0.000 0.214 121 A C 1.234 178.870 177.584 0.086 0.000 1.152 121 A CA 0.982 53.077 52.037 0.097 0.000 0.728 121 A CB 0.049 19.097 19.000 0.080 0.000 0.814 121 A HN 0.657 nan 8.150 nan 0.000 0.464 122 G N -1.597 107.269 108.800 0.110 0.000 2.816 122 G HA2 0.490 4.452 3.960 0.002 0.000 0.288 122 G HA3 0.490 4.452 3.960 0.002 0.000 0.288 122 G C -0.887 174.041 174.900 0.045 0.000 1.334 122 G CA -0.541 44.594 45.100 0.059 0.000 0.978 122 G HN 0.231 nan 8.290 nan 0.000 0.493 123 Q N -0.044 119.769 119.800 0.022 0.000 2.288 123 Q HA 0.208 4.549 4.340 0.002 0.000 0.254 123 Q C -0.939 175.069 176.000 0.013 0.000 0.932 123 Q CA -0.499 55.315 55.803 0.018 0.000 0.902 123 Q CB 1.024 29.771 28.738 0.015 0.000 1.203 123 Q HN 0.430 nan 8.270 nan 0.000 0.415 124 D N 2.631 123.056 120.400 0.041 0.000 2.325 124 D HA -0.026 4.615 4.640 0.002 0.000 0.251 124 D C 0.093 176.439 176.300 0.077 0.000 1.196 124 D CA -0.283 53.768 54.000 0.084 0.000 0.866 124 D CB 0.993 41.931 40.800 0.230 0.000 1.101 124 D HN 0.635 nan 8.370 nan 0.000 0.476 125 D N 4.020 124.449 120.400 0.048 0.000 2.378 125 D HA -0.117 4.524 4.640 0.002 0.000 0.227 125 D C 1.222 177.568 176.300 0.076 0.000 1.012 125 D CA 0.058 54.084 54.000 0.045 0.000 0.905 125 D CB -0.444 40.367 40.800 0.019 0.000 0.895 125 D HN 0.578 nan 8.370 nan 0.000 0.532 126 L N -1.609 119.706 121.223 0.152 0.000 4.089 126 L HA -0.217 4.124 4.340 0.002 0.000 0.408 126 L C 1.358 178.311 176.870 0.140 0.000 1.184 126 L CA 0.131 55.066 54.840 0.159 0.000 0.947 126 L CB -2.055 40.040 42.059 0.060 0.000 2.066 126 L HN 0.430 nan 8.230 nan 0.000 0.851 127 G N -0.675 108.250 108.800 0.208 0.000 2.179 127 G HA2 -0.347 3.614 3.960 0.002 0.000 0.260 127 G HA3 -0.347 3.614 3.960 0.002 0.000 0.260 127 G C 0.667 175.594 174.900 0.045 0.000 0.977 127 G CA 0.678 45.853 45.100 0.125 0.000 0.641 127 G HN 0.482 nan 8.290 nan 0.000 0.533 128 K N 0.684 121.106 120.400 0.036 0.000 2.444 128 K HA 0.353 4.674 4.320 0.002 0.000 0.193 128 K C 1.753 178.360 176.600 0.012 0.000 1.024 128 K CA 0.328 56.625 56.287 0.016 0.000 1.077 128 K CB 0.300 32.807 32.500 0.012 0.000 0.833 128 K HN 0.458 nan 8.250 nan 0.000 0.517 129 G N 0.716 109.524 108.800 0.012 0.000 2.554 129 G HA2 -0.094 3.867 3.960 0.002 0.000 0.238 129 G HA3 -0.094 3.867 3.960 0.002 0.000 0.238 129 G C -0.330 174.571 174.900 0.001 0.000 1.259 129 G CA -0.335 44.767 45.100 0.004 0.000 0.843 129 G HN 0.151 nan 8.290 nan 0.000 0.582 130 D N 0.377 120.776 120.400 -0.001 0.000 2.676 130 D HA 0.098 4.739 4.640 0.002 0.000 0.239 130 D C 0.555 176.854 176.300 -0.003 0.000 1.213 130 D CA 0.304 54.303 54.000 -0.001 0.000 0.835 130 D CB -0.010 40.789 40.800 -0.001 0.000 1.009 130 D HN 0.452 nan 8.370 nan 0.000 0.479 131 T N -2.495 112.056 114.554 -0.004 0.000 2.901 131 T HA 0.192 4.543 4.350 0.002 0.000 0.293 131 T C 1.081 175.777 174.700 -0.007 0.000 1.084 131 T CA -0.804 61.292 62.100 -0.007 0.000 1.008 131 T CB 1.990 70.851 68.868 -0.011 0.000 1.170 131 T HN -0.102 nan 8.240 nan 0.000 0.509 132 E N 0.545 120.741 120.200 -0.007 0.000 2.371 132 E HA -0.086 4.266 4.350 0.002 0.000 0.194 132 E C 1.338 177.930 176.600 -0.013 0.000 1.012 132 E CA 0.836 57.233 56.400 -0.005 0.000 0.860 132 E CB -0.099 29.600 29.700 -0.002 0.000 0.811 132 E HN 0.697 nan 8.360 nan 0.000 0.502 133 E N 1.520 121.707 120.200 -0.022 0.000 2.106 133 E HA -0.116 4.236 4.350 0.002 0.000 0.192 133 E C 2.025 178.589 176.600 -0.059 0.000 0.984 133 E CA 1.422 57.798 56.400 -0.041 0.000 0.806 133 E CB -0.457 29.219 29.700 -0.040 0.000 0.750 133 E HN 0.183 nan 8.360 nan 0.000 0.458 134 S N -0.599 115.075 115.700 -0.042 0.000 2.400 134 S HA -0.099 4.373 4.470 0.002 0.000 0.232 134 S C 1.661 176.251 174.600 -0.017 0.000 1.025 134 S CA 1.071 59.246 58.200 -0.041 0.000 0.993 134 S CB -0.266 62.928 63.200 -0.011 0.000 0.808 134 S HN 0.397 nan 8.310 nan 0.000 0.478 135 L N 0.542 121.767 121.223 0.004 0.000 2.599 135 L HA 0.074 4.415 4.340 0.002 0.000 0.230 135 L C 1.983 178.900 176.870 0.077 0.000 1.141 135 L CA 0.604 55.467 54.840 0.038 0.000 0.877 135 L CB -0.176 41.897 42.059 0.024 0.000 1.009 135 L HN 0.470 nan 8.230 nan 0.000 0.447 136 K N -1.766 118.650 120.400 0.027 0.000 2.424 136 K HA 0.112 4.434 4.320 0.002 0.000 0.200 136 K C 1.548 178.074 176.600 -0.124 0.000 1.279 136 K CA 0.839 57.160 56.287 0.057 0.000 0.918 136 K CB -0.045 32.443 32.500 -0.020 0.000 1.287 136 K HN 0.029 nan 8.250 nan 0.000 0.502 137 T N -3.246 111.122 114.554 -0.309 0.000 2.975 137 T HA 0.310 4.661 4.350 0.002 0.000 0.257 137 T C 1.448 175.758 174.700 -0.649 0.000 1.003 137 T CA 0.353 62.164 62.100 -0.482 0.000 0.932 137 T CB 0.793 69.483 68.868 -0.296 0.000 1.087 137 T HN 0.439 nan 8.240 nan 0.000 0.512 138 G N 2.401 110.830 108.800 -0.620 0.000 2.162 138 G HA2 -0.338 3.623 3.960 0.002 0.000 0.260 138 G HA3 -0.338 3.623 3.960 0.002 0.000 0.260 138 G C 0.414 175.206 174.900 -0.180 0.000 0.976 138 G CA 0.166 45.028 45.100 -0.396 0.000 0.655 138 G HN 0.664 nan 8.290 nan 0.000 0.533 139 N N -1.876 116.716 118.700 -0.179 0.000 2.735 139 N HA -0.240 4.502 4.740 0.002 0.000 0.248 139 N C 1.341 176.790 175.510 -0.103 0.000 1.083 139 N CA 1.467 54.452 53.050 -0.108 0.000 0.703 139 N CB -1.279 37.171 38.487 -0.061 0.000 1.005 139 N HN 1.577 nan 8.380 nan 0.000 0.550 140 A N -0.216 122.493 122.820 -0.184 0.000 2.238 140 A HA 0.450 4.772 4.320 0.002 0.000 0.208 140 A C 1.524 179.055 177.584 -0.089 0.000 1.177 140 A CA 1.577 53.486 52.037 -0.214 0.000 0.804 140 A CB -0.133 18.573 19.000 -0.489 0.000 0.823 140 A HN 1.201 nan 8.150 nan 0.000 0.482 141 G N -0.714 108.073 108.800 -0.021 0.000 2.593 141 G HA2 -0.145 3.816 3.960 0.002 0.000 0.237 141 G HA3 -0.145 3.816 3.960 0.002 0.000 0.237 141 G C -2.654 172.375 174.900 0.216 0.000 1.312 141 G CA -0.392 44.758 45.100 0.083 0.000 0.896 141 G HN 0.362 nan 8.290 nan 0.000 0.574 142 P HA 0.369 nan 4.420 nan 0.000 0.270 142 P C -0.156 177.233 177.300 0.148 0.000 1.227 142 P CA 0.096 63.281 63.100 0.143 0.000 0.788 142 P CB 0.230 31.978 31.700 0.080 0.000 0.926 143 R N 2.311 122.837 120.500 0.044 0.000 2.423 143 R HA 0.216 4.557 4.340 0.002 0.000 0.293 143 R C -1.540 174.741 176.300 -0.031 0.000 1.196 143 R CA -1.280 54.774 56.100 -0.077 0.000 1.262 143 R CB 0.537 30.785 30.300 -0.087 0.000 1.116 143 R HN 0.456 nan 8.270 nan 0.000 0.566 144 P HA -0.097 nan 4.420 nan 0.000 0.220 144 P C -0.092 177.207 177.300 -0.001 0.000 1.148 144 P CA 0.986 64.086 63.100 0.000 0.000 0.803 144 P CB 0.504 32.209 31.700 0.010 0.000 0.782 145 A N -0.986 121.827 122.820 -0.010 0.000 2.572 145 A HA 0.676 4.998 4.320 0.002 0.000 0.295 145 A C -0.773 176.814 177.584 0.005 0.000 1.072 145 A CA -0.253 51.787 52.037 0.006 0.000 0.691 145 A CB 1.229 20.241 19.000 0.020 0.000 1.291 145 A HN 0.354 nan 8.150 nan 0.000 0.404 146 c N -1.102 117.510 118.600 0.020 0.000 3.312 146 c HA 1.017 5.588 4.570 0.002 0.000 0.332 146 c C -0.027 174.086 174.090 0.038 0.000 1.340 146 c CA -0.109 56.236 56.329 0.026 0.000 1.265 146 c CB 1.200 43.717 42.510 0.012 0.000 1.563 146 c HN 2.319 nan 8.230 nan 0.000 0.471 147 G N 0.081 108.908 108.800 0.045 0.000 2.720 147 G HA2 0.641 4.602 3.960 0.002 0.000 0.295 147 G HA3 0.641 4.602 3.960 0.002 0.000 0.295 147 G C -1.513 173.409 174.900 0.037 0.000 1.437 147 G CA -0.521 44.607 45.100 0.047 0.000 0.886 147 G HN 1.279 nan 8.290 nan 0.000 0.509 148 V N 1.744 121.672 119.914 0.024 0.000 2.583 148 V HA 0.283 4.404 4.120 0.002 0.000 0.287 148 V C 0.618 176.713 176.094 0.003 0.000 1.051 148 V CA -0.376 61.925 62.300 0.001 0.000 1.010 148 V CB 1.322 33.143 31.823 -0.004 0.000 0.988 148 V HN 0.557 nan 8.190 nan 0.000 0.478 149 I N 4.489 125.034 120.570 -0.042 0.000 2.363 149 I HA 0.392 4.564 4.170 0.002 0.000 0.292 149 I C 0.979 177.057 176.117 -0.066 0.000 1.075 149 I CA 0.542 61.802 61.300 -0.066 0.000 1.333 149 I CB 0.368 38.217 38.000 -0.252 0.000 1.415 149 I HN 0.755 nan 8.210 nan 0.000 0.502 150 G N 6.397 115.189 108.800 -0.013 0.000 2.489 150 G HA2 0.701 4.662 3.960 0.002 0.000 0.327 150 G HA3 0.701 4.662 3.960 0.002 0.000 0.327 150 G C -0.669 174.229 174.900 -0.004 0.000 1.189 150 G CA -0.829 44.263 45.100 -0.014 0.000 0.962 150 G HN 0.389 nan 8.290 nan 0.000 0.486 151 L N 0.200 121.417 121.223 -0.009 0.000 2.395 151 L HA 0.574 4.915 4.340 0.002 0.000 0.269 151 L C 0.856 177.734 176.870 0.013 0.000 1.133 151 L CA -0.149 54.691 54.840 -0.000 0.000 0.812 151 L CB 1.646 43.700 42.059 -0.009 0.000 1.125 151 L HN 0.566 nan 8.230 nan 0.000 0.452 152 T N 1.224 115.791 114.554 0.021 0.000 2.812 152 T HA 0.343 4.694 4.350 0.002 0.000 0.294 152 T C -0.762 173.949 174.700 0.019 0.000 1.159 152 T CA -0.863 61.251 62.100 0.023 0.000 1.008 152 T CB 1.293 70.180 68.868 0.032 0.000 1.289 152 T HN 0.767 nan 8.240 nan 0.000 0.514 153 N N 0.000 118.710 118.700 0.016 0.000 1.763 153 N HA 0.000 4.741 4.740 0.002 0.000 0.220 153 N CA 0.000 53.058 53.050 0.013 0.000 0.885 153 N CB 0.000 38.493 38.487 0.010 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667