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 1nq3_1_F DATA FIRST_RESID 3 DATA SEQUENCE SLVRRIISTA KAPAAIGPYS QAVLVDRTIY ISGQLGMDPA SGQLVPGGVV DATA SEQUENCE EEAKQALTNI GEILKAAGCD FTNVVKATVL LADINDFSAV NDVYKQYFQS DATA SEQUENCE SFPARAAYQV AALPKGGRVE IEAIAVQGPL TTA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.607 174.600 0.012 0.000 1.055 3 S CA 0.000 58.206 58.200 0.010 0.000 1.107 3 S CB 0.000 63.205 63.200 0.008 0.000 0.593 4 L N 3.377 124.609 121.223 0.015 0.000 2.352 4 L HA 0.729 5.069 4.340 -0.000 0.000 0.269 4 L C -0.037 176.844 176.870 0.018 0.000 1.034 4 L CA -1.207 53.644 54.840 0.018 0.000 0.806 4 L CB 1.664 43.738 42.059 0.024 0.000 1.244 4 L HN 0.344 nan 8.230 nan 0.000 0.447 5 V N 1.693 121.618 119.914 0.019 0.000 2.481 5 V HA 0.442 4.561 4.120 -0.000 0.000 0.286 5 V C -0.026 176.083 176.094 0.024 0.000 1.042 5 V CA -0.539 61.771 62.300 0.017 0.000 0.928 5 V CB 1.390 33.221 31.823 0.013 0.000 0.986 5 V HN 0.714 nan 8.190 nan 0.000 0.462 6 R N 4.611 125.125 120.500 0.023 0.000 2.513 6 R HA 0.613 4.953 4.340 -0.000 0.000 0.301 6 R C -0.855 175.458 176.300 0.022 0.000 0.968 6 R CA -0.717 55.401 56.100 0.030 0.000 0.872 6 R CB 1.453 31.772 30.300 0.031 0.000 1.177 6 R HN 0.749 nan 8.270 nan 0.000 0.444 7 R N 5.466 125.980 120.500 0.024 0.000 2.621 7 R HA 0.366 4.706 4.340 -0.000 0.000 0.292 7 R C -0.766 175.544 176.300 0.017 0.000 0.969 7 R CA -0.839 55.269 56.100 0.015 0.000 0.887 7 R CB 1.284 31.589 30.300 0.008 0.000 1.180 7 R HN 0.528 nan 8.270 nan 0.000 0.450 8 I N 5.684 126.258 120.570 0.008 0.000 2.371 8 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 8 I C 0.589 176.703 176.117 -0.004 0.000 1.028 8 I CA -0.560 60.743 61.300 0.004 0.000 1.345 8 I CB 0.736 38.732 38.000 -0.007 0.000 1.407 8 I HN 0.419 nan 8.210 nan 0.000 0.501 9 I N 5.027 125.596 120.570 -0.002 0.000 2.365 9 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 9 I C 0.551 176.654 176.117 -0.023 0.000 1.004 9 I CA -0.065 61.229 61.300 -0.011 0.000 1.311 9 I CB 1.182 39.178 38.000 -0.007 0.000 1.401 9 I HN 0.514 nan 8.210 nan 0.000 0.491 10 S N 4.119 119.802 115.700 -0.027 0.000 2.614 10 S HA 0.607 5.077 4.470 -0.000 0.000 0.275 10 S C -0.699 173.883 174.600 -0.030 0.000 1.161 10 S CA -0.359 57.820 58.200 -0.035 0.000 0.969 10 S CB 1.462 64.638 63.200 -0.041 0.000 1.059 10 S HN 0.784 nan 8.310 nan 0.000 0.482 11 T N 2.577 117.113 114.554 -0.029 0.000 2.933 11 T HA 0.660 5.010 4.350 -0.000 0.000 0.305 11 T C 0.709 175.397 174.700 -0.020 0.000 1.092 11 T CA 0.111 62.197 62.100 -0.024 0.000 1.008 11 T CB 1.332 70.186 68.868 -0.023 0.000 1.102 11 T HN 0.814 nan 8.240 nan 0.000 0.469 12 A N 3.356 126.166 122.820 -0.016 0.000 2.206 12 A HA 0.210 4.529 4.320 -0.000 0.000 0.211 12 A C 1.681 179.261 177.584 -0.006 0.000 1.158 12 A CA 0.594 52.624 52.037 -0.012 0.000 0.761 12 A CB -0.284 18.710 19.000 -0.011 0.000 0.801 12 A HN 0.843 nan 8.150 nan 0.000 0.473 13 K N -0.100 120.296 120.400 -0.006 0.000 2.458 13 K HA 0.368 4.688 4.320 -0.000 0.000 0.194 13 K C 0.239 176.841 176.600 0.004 0.000 1.024 13 K CA 0.439 56.726 56.287 -0.000 0.000 1.108 13 K CB 0.120 32.618 32.500 -0.002 0.000 0.846 13 K HN 0.413 nan 8.250 nan 0.000 0.518 14 A N 2.088 124.909 122.820 0.002 0.000 2.454 14 A HA 0.469 4.789 4.320 -0.000 0.000 0.302 14 A C -2.730 174.861 177.584 0.011 0.000 1.079 14 A CA -1.977 50.066 52.037 0.010 0.000 0.731 14 A CB 0.911 19.915 19.000 0.007 0.000 1.299 14 A HN -0.140 nan 8.150 nan 0.000 0.413 15 P HA 0.162 nan 4.420 nan 0.000 0.263 15 P C 0.129 177.439 177.300 0.016 0.000 1.175 15 P CA 0.563 63.680 63.100 0.027 0.000 0.761 15 P CB 0.383 32.110 31.700 0.047 0.000 0.794 16 A N 3.383 126.205 122.820 0.004 0.000 2.511 16 A HA 0.395 4.715 4.320 -0.000 0.000 0.242 16 A C 0.796 178.348 177.584 -0.054 0.000 1.069 16 A CA -0.008 52.011 52.037 -0.030 0.000 0.763 16 A CB -0.269 18.717 19.000 -0.023 0.000 1.001 16 A HN 0.604 nan 8.150 nan 0.000 0.498 17 A N 3.629 126.338 122.820 -0.184 0.000 2.539 17 A HA 0.507 4.827 4.320 -0.000 0.000 0.306 17 A C -0.031 177.357 177.584 -0.326 0.000 1.392 17 A CA -0.289 51.449 52.037 -0.498 0.000 1.060 17 A CB -0.505 18.000 19.000 -0.827 0.000 1.134 17 A HN 0.587 nan 8.150 nan 0.000 0.542 18 I N 2.806 123.349 120.570 -0.045 0.000 2.306 18 I HA 0.614 4.784 4.170 -0.000 0.000 0.288 18 I C 0.850 177.076 176.117 0.181 0.000 1.036 18 I CA 0.544 61.874 61.300 0.049 0.000 1.221 18 I CB -0.334 37.711 38.000 0.076 0.000 1.385 18 I HN 0.896 nan 8.210 nan 0.000 0.472 19 G N 8.830 117.693 108.800 0.106 0.000 2.316 19 G HA2 0.002 3.962 3.960 -0.000 0.000 0.349 19 G HA3 0.002 3.962 3.960 -0.000 0.000 0.349 19 G C -2.825 172.172 174.900 0.162 0.000 1.274 19 G CA -0.747 44.456 45.100 0.173 0.000 1.018 19 G HN 0.406 nan 8.290 nan 0.000 0.486 20 P HA 0.423 nan 4.420 nan 0.000 0.214 20 P C -1.193 176.249 177.300 0.237 0.000 1.826 20 P CA 0.225 63.412 63.100 0.145 0.000 0.977 20 P CB -0.852 30.905 31.700 0.094 0.000 1.930 21 Y N -2.520 117.784 120.300 0.006 0.000 2.624 21 Y HA 0.677 5.227 4.550 -0.000 0.000 0.334 21 Y C -1.174 174.733 175.900 0.012 0.000 1.155 21 Y CA -1.416 56.689 58.100 0.009 0.000 1.046 21 Y CB 0.319 38.786 38.460 0.011 0.000 1.316 21 Y HN -0.166 nan 8.280 nan 0.000 0.457 22 S N 1.447 117.122 115.700 -0.041 0.000 2.568 22 S HA 0.276 4.746 4.470 -0.000 0.000 0.302 22 S C 0.402 174.973 174.600 -0.049 0.000 1.082 22 S CA -0.891 57.230 58.200 -0.130 0.000 1.009 22 S CB 1.869 65.051 63.200 -0.030 0.000 1.069 22 S HN 0.822 nan 8.310 nan 0.000 0.500 23 Q N 0.546 120.295 119.800 -0.084 0.000 2.135 23 Q HA 0.045 4.385 4.340 -0.000 0.000 0.204 23 Q C 0.451 176.489 176.000 0.063 0.000 0.981 23 Q CA 1.123 56.932 55.803 0.010 0.000 0.856 23 Q CB -0.004 28.724 28.738 -0.016 0.000 0.902 23 Q HN 0.727 nan 8.270 nan 0.000 0.425 24 A N -0.653 122.195 122.820 0.047 0.000 2.599 24 A HA 0.551 4.871 4.320 -0.000 0.000 0.294 24 A C -1.603 176.024 177.584 0.071 0.000 1.055 24 A CA -0.692 51.389 52.037 0.073 0.000 0.683 24 A CB 1.631 20.660 19.000 0.048 0.000 1.278 24 A HN -0.052 nan 8.150 nan 0.000 0.412 25 V N 1.731 121.715 119.914 0.115 0.000 2.483 25 V HA 0.532 4.652 4.120 -0.000 0.000 0.297 25 V C -0.827 175.347 176.094 0.133 0.000 1.027 25 V CA -0.429 61.940 62.300 0.115 0.000 0.855 25 V CB 1.348 33.249 31.823 0.131 0.000 0.995 25 V HN 0.934 nan 8.190 nan 0.000 0.424 26 L N 6.763 128.032 121.223 0.077 0.000 2.264 26 L HA 0.786 5.126 4.340 -0.000 0.000 0.289 26 L C -0.527 176.386 176.870 0.072 0.000 1.044 26 L CA 0.046 54.920 54.840 0.056 0.000 0.807 26 L CB 1.532 43.603 42.059 0.021 0.000 1.192 26 L HN 0.501 nan 8.230 nan 0.000 0.425 27 V N 6.145 126.115 119.914 0.093 0.000 2.482 27 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 27 V C 0.063 176.197 176.094 0.066 0.000 1.026 27 V CA 0.354 62.709 62.300 0.091 0.000 0.856 27 V CB 0.845 32.752 31.823 0.140 0.000 1.001 27 V HN 1.062 nan 8.190 nan 0.000 0.424 28 D N 5.017 125.442 120.400 0.042 0.000 4.352 28 D HA -0.226 4.414 4.640 -0.000 0.000 0.135 28 D C 1.018 177.326 176.300 0.014 0.000 0.758 28 D CA 1.960 55.977 54.000 0.028 0.000 1.133 28 D CB -0.414 40.407 40.800 0.034 0.000 0.571 28 D HN 0.609 nan 8.370 nan 0.000 0.555 29 R N -0.503 120.001 120.500 0.006 0.000 2.437 29 R HA 0.284 4.624 4.340 -0.000 0.000 0.257 29 R C -0.088 176.189 176.300 -0.038 0.000 0.927 29 R CA 0.408 56.501 56.100 -0.012 0.000 1.078 29 R CB 0.580 30.873 30.300 -0.011 0.000 1.161 29 R HN 0.336 nan 8.270 nan 0.000 0.529 30 T N 1.914 116.437 114.554 -0.051 0.000 2.837 30 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 30 T C 0.354 174.940 174.700 -0.191 0.000 0.984 30 T CA -0.202 61.806 62.100 -0.154 0.000 1.049 30 T CB 1.713 70.453 68.868 -0.214 0.000 0.947 30 T HN -0.054 nan 8.240 nan 0.000 0.472 31 I N 3.317 123.738 120.570 -0.250 0.000 2.355 31 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 31 I C -0.946 175.020 176.117 -0.253 0.000 0.999 31 I CA -0.913 60.289 61.300 -0.162 0.000 1.163 31 I CB 0.950 38.903 38.000 -0.079 0.000 1.316 31 I HN 0.608 nan 8.210 nan 0.000 0.454 32 Y N 6.682 127.000 120.300 0.030 0.000 2.367 32 Y HA 0.482 5.032 4.550 -0.000 0.000 0.342 32 Y C 0.258 176.184 175.900 0.044 0.000 0.979 32 Y CA -0.439 57.684 58.100 0.039 0.000 1.161 32 Y CB 0.865 39.349 38.460 0.039 0.000 1.155 32 Y HN 0.369 nan 8.280 nan 0.000 0.503 33 I N 2.691 123.354 120.570 0.155 0.000 2.359 33 I HA 0.230 4.400 4.170 -0.000 0.000 0.294 33 I C 0.209 176.408 176.117 0.137 0.000 0.987 33 I CA -0.550 60.822 61.300 0.121 0.000 1.225 33 I CB 1.347 39.395 38.000 0.081 0.000 1.366 33 I HN 0.547 nan 8.210 nan 0.000 0.466 34 S N 3.563 119.348 115.700 0.141 0.000 2.573 34 S HA 0.147 4.617 4.470 -0.000 0.000 0.277 34 S C 0.614 175.280 174.600 0.110 0.000 1.346 34 S CA -0.514 57.773 58.200 0.146 0.000 1.034 34 S CB 0.819 64.159 63.200 0.233 0.000 0.879 34 S HN 0.825 nan 8.310 nan 0.000 0.528 35 G N 2.147 110.993 108.800 0.076 0.000 2.313 35 G HA2 0.231 4.191 3.960 -0.000 0.000 0.250 35 G HA3 0.231 4.191 3.960 -0.000 0.000 0.250 35 G C -0.389 174.546 174.900 0.057 0.000 1.281 35 G CA -0.368 44.765 45.100 0.054 0.000 0.917 35 G HN 0.495 nan 8.290 nan 0.000 0.501 36 Q N 1.336 121.171 119.800 0.059 0.000 2.282 36 Q HA 0.495 4.835 4.340 -0.000 0.000 0.260 36 Q C 0.033 176.055 176.000 0.036 0.000 0.964 36 Q CA -0.450 55.386 55.803 0.056 0.000 0.880 36 Q CB 2.477 31.250 28.738 0.059 0.000 1.286 36 Q HN 0.459 nan 8.270 nan 0.000 0.445 37 L N -0.538 120.704 121.223 0.031 0.000 2.335 37 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 37 L C 1.140 178.020 176.870 0.017 0.000 1.016 37 L CA -0.954 53.897 54.840 0.018 0.000 0.805 37 L CB 0.926 42.995 42.059 0.016 0.000 1.311 37 L HN 0.755 nan 8.230 nan 0.000 0.456 38 G N 1.272 110.079 108.800 0.010 0.000 3.316 38 G HA2 0.349 4.309 3.960 -0.000 0.000 0.255 38 G HA3 0.349 4.309 3.960 -0.000 0.000 0.255 38 G C -0.143 174.765 174.900 0.014 0.000 0.880 38 G CA -0.252 44.853 45.100 0.008 0.000 1.956 38 G HN 0.317 nan 8.290 nan 0.000 0.634 39 M N 0.856 120.468 119.600 0.020 0.000 2.300 39 M HA 0.209 4.688 4.480 -0.000 0.000 0.348 39 M C -0.196 176.117 176.300 0.023 0.000 1.151 39 M CA -0.763 54.551 55.300 0.023 0.000 1.046 39 M CB 1.807 34.425 32.600 0.030 0.000 1.647 39 M HN 0.129 nan 8.290 nan 0.000 0.451 40 D N 4.358 124.770 120.400 0.021 0.000 2.417 40 D HA 0.076 4.716 4.640 -0.000 0.000 0.250 40 D C -1.894 174.418 176.300 0.020 0.000 1.166 40 D CA -1.355 52.657 54.000 0.020 0.000 0.881 40 D CB 1.456 42.266 40.800 0.017 0.000 1.164 40 D HN 0.270 nan 8.370 nan 0.000 0.467 41 P HA -0.182 nan 4.420 nan 0.000 0.216 41 P C 0.811 178.119 177.300 0.014 0.000 1.154 41 P CA 1.800 64.910 63.100 0.017 0.000 0.865 41 P CB 0.229 31.938 31.700 0.015 0.000 0.789 42 A N -0.122 122.705 122.820 0.013 0.000 1.826 42 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 42 A C 2.351 179.942 177.584 0.012 0.000 1.212 42 A CA 2.355 54.398 52.037 0.010 0.000 0.605 42 A CB -1.559 17.447 19.000 0.009 0.000 0.861 42 A HN 0.312 nan 8.150 nan 0.000 0.447 43 S N -1.333 114.375 115.700 0.013 0.000 2.522 43 S HA 0.311 4.781 4.470 -0.000 0.000 0.227 43 S C 1.504 176.115 174.600 0.018 0.000 0.986 43 S CA 1.115 59.323 58.200 0.014 0.000 0.929 43 S CB -0.602 62.605 63.200 0.013 0.000 0.769 43 S HN 2.006 nan 8.310 nan 0.000 0.529 44 G N 0.294 109.106 108.800 0.021 0.000 2.233 44 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.270 44 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.270 44 G C -0.103 174.812 174.900 0.026 0.000 1.011 44 G CA 0.662 45.779 45.100 0.027 0.000 0.762 44 G HN 0.670 nan 8.290 nan 0.000 0.511 45 Q N -1.087 118.725 119.800 0.020 0.000 2.235 45 Q HA 0.722 5.062 4.340 -0.000 0.000 0.256 45 Q C 0.279 176.289 176.000 0.017 0.000 0.951 45 Q CA -1.000 54.813 55.803 0.018 0.000 0.890 45 Q CB 1.027 29.774 28.738 0.014 0.000 1.279 45 Q HN 0.179 nan 8.270 nan 0.000 0.444 46 L N 2.641 123.873 121.223 0.015 0.000 2.540 46 L HA 0.112 4.452 4.340 -0.000 0.000 0.276 46 L C -0.315 176.563 176.870 0.012 0.000 1.212 46 L CA 0.663 55.511 54.840 0.013 0.000 0.893 46 L CB 0.582 42.648 42.059 0.011 0.000 1.138 46 L HN 0.569 nan 8.230 nan 0.000 0.491 47 V N 7.703 127.624 119.914 0.012 0.000 2.811 47 V HA 0.359 4.478 4.120 -0.000 0.000 0.302 47 V C -1.705 174.395 176.094 0.010 0.000 1.063 47 V CA -1.218 61.090 62.300 0.012 0.000 1.088 47 V CB 1.135 32.966 31.823 0.013 0.000 0.982 47 V HN 0.865 nan 8.190 nan 0.000 0.485 48 P HA 0.478 nan 4.420 nan 0.000 0.278 48 P C 0.322 177.627 177.300 0.009 0.000 1.258 48 P CA 0.544 63.649 63.100 0.009 0.000 0.811 48 P CB 1.624 33.329 31.700 0.008 0.000 1.063 49 G N -1.158 107.647 108.800 0.008 0.000 2.284 49 G HA2 0.204 4.164 3.960 -0.000 0.000 0.201 49 G HA3 0.204 4.164 3.960 -0.000 0.000 0.201 49 G C 0.415 175.319 174.900 0.006 0.000 0.998 49 G CA 0.282 45.387 45.100 0.007 0.000 0.651 49 G HN 1.076 nan 8.290 nan 0.000 0.489 50 G N -1.753 107.050 108.800 0.006 0.000 2.610 50 G HA2 0.165 4.125 3.960 -0.000 0.000 0.304 50 G HA3 0.165 4.125 3.960 -0.000 0.000 0.304 50 G C 0.920 175.822 174.900 0.004 0.000 1.309 50 G CA 0.862 45.965 45.100 0.005 0.000 0.906 50 G HN 1.591 nan 8.290 nan 0.000 0.521 51 V N 0.125 120.041 119.914 0.002 0.000 2.317 51 V HA -0.202 3.918 4.120 -0.000 0.000 0.251 51 V C 3.033 179.126 176.094 -0.002 0.000 1.065 51 V CA 3.479 65.779 62.300 -0.000 0.000 1.049 51 V CB -0.638 31.184 31.823 -0.001 0.000 0.651 51 V HN 1.105 nan 8.190 nan 0.000 0.450 52 V N -0.042 119.872 119.914 -0.001 0.000 2.295 52 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 52 V C 2.650 178.749 176.094 0.008 0.000 1.049 52 V CA 2.211 64.512 62.300 0.002 0.000 1.024 52 V CB -0.744 31.081 31.823 0.004 0.000 0.648 52 V HN 0.567 nan 8.190 nan 0.000 0.447 53 E N 0.068 120.273 120.200 0.009 0.000 2.072 53 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 53 E C 2.210 178.815 176.600 0.007 0.000 0.985 53 E CA 1.145 57.552 56.400 0.012 0.000 0.801 53 E CB -0.242 29.465 29.700 0.012 0.000 0.750 53 E HN 0.685 nan 8.360 nan 0.000 0.452 54 E N 0.681 120.883 120.200 0.003 0.000 2.077 54 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 54 E C 2.017 178.611 176.600 -0.010 0.000 0.989 54 E CA 1.009 57.409 56.400 -0.000 0.000 0.800 54 E CB -0.082 29.619 29.700 0.001 0.000 0.746 54 E HN 0.200 nan 8.360 nan 0.000 0.452 55 A N 1.579 124.390 122.820 -0.014 0.000 1.877 55 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 55 A C 1.960 179.496 177.584 -0.081 0.000 1.186 55 A CA 1.637 53.656 52.037 -0.030 0.000 0.620 55 A CB -0.319 18.672 19.000 -0.016 0.000 0.822 55 A HN 0.045 nan 8.150 nan 0.000 0.443 56 K N -0.980 119.390 120.400 -0.050 0.000 2.032 56 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 56 K C 2.399 178.956 176.600 -0.071 0.000 1.048 56 K CA 1.774 58.029 56.287 -0.053 0.000 0.927 56 K CB -0.152 32.384 32.500 0.059 0.000 0.712 56 K HN 0.484 nan 8.250 nan 0.000 0.441 57 Q N 0.713 120.499 119.800 -0.024 0.000 2.079 57 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 57 Q C 1.875 177.861 176.000 -0.024 0.000 0.974 57 Q CA 1.871 57.671 55.803 -0.006 0.000 0.840 57 Q CB -0.301 28.442 28.738 0.008 0.000 0.898 57 Q HN 0.313 nan 8.270 nan 0.000 0.430 58 A N 0.173 122.971 122.820 -0.037 0.000 1.883 58 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 58 A C 2.132 179.689 177.584 -0.046 0.000 1.186 58 A CA 1.592 53.615 52.037 -0.023 0.000 0.624 58 A CB -0.899 18.094 19.000 -0.011 0.000 0.822 58 A HN 0.452 nan 8.150 nan 0.000 0.444 59 L N -0.821 120.298 121.223 -0.173 0.000 2.083 59 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 59 L C 2.770 179.578 176.870 -0.104 0.000 1.083 59 L CA 1.657 56.319 54.840 -0.297 0.000 0.752 59 L CB -0.773 40.678 42.059 -1.013 0.000 0.899 59 L HN 0.359 nan 8.230 nan 0.000 0.433 60 T N -0.611 113.897 114.554 -0.077 0.000 2.746 60 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 60 T C 1.611 176.363 174.700 0.088 0.000 1.039 60 T CA 1.673 63.845 62.100 0.119 0.000 1.142 60 T CB -0.380 68.553 68.868 0.108 0.000 0.866 60 T HN 0.431 nan 8.240 nan 0.000 0.444 61 N N 0.641 119.366 118.700 0.041 0.000 2.104 61 N HA -0.027 4.713 4.740 -0.000 0.000 0.190 61 N C 1.834 177.357 175.510 0.021 0.000 1.024 61 N CA 1.015 54.083 53.050 0.030 0.000 0.853 61 N CB -0.253 38.252 38.487 0.030 0.000 1.008 61 N HN 0.307 nan 8.380 nan 0.000 0.424 62 I N 0.740 121.332 120.570 0.037 0.000 2.286 62 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 62 I C 2.540 178.575 176.117 -0.137 0.000 1.115 62 I CA 0.950 62.257 61.300 0.012 0.000 1.392 62 I CB -0.547 37.518 38.000 0.108 0.000 1.065 62 I HN 0.235 nan 8.210 nan 0.000 0.418 63 G N 0.280 108.998 108.800 -0.137 0.000 2.418 63 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 63 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 63 G C 1.548 176.307 174.900 -0.235 0.000 1.158 63 G CA 0.443 45.274 45.100 -0.448 0.000 0.771 63 G HN 0.263 nan 8.290 nan 0.000 0.545 64 E N 0.453 120.602 120.200 -0.085 0.000 2.106 64 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 64 E C 2.582 179.137 176.600 -0.074 0.000 0.984 64 E CA 0.402 56.767 56.400 -0.059 0.000 0.806 64 E CB -0.194 29.495 29.700 -0.018 0.000 0.750 64 E HN 0.523 nan 8.360 nan 0.000 0.458 65 I N 0.720 121.246 120.570 -0.073 0.000 2.252 65 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 65 I C 2.407 178.470 176.117 -0.089 0.000 1.102 65 I CA 0.738 62.002 61.300 -0.060 0.000 1.385 65 I CB -0.188 37.792 38.000 -0.033 0.000 1.064 65 I HN 0.041 nan 8.210 nan 0.000 0.414 66 L N 0.487 121.618 121.223 -0.153 0.000 2.046 66 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 66 L C 2.614 179.398 176.870 -0.144 0.000 1.077 66 L CA 1.411 56.145 54.840 -0.177 0.000 0.747 66 L CB -0.512 41.354 42.059 -0.321 0.000 0.896 66 L HN 0.192 nan 8.230 nan 0.000 0.432 67 K N 0.255 120.566 120.400 -0.148 0.000 2.063 67 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 67 K C 2.082 178.641 176.600 -0.069 0.000 1.048 67 K CA 1.408 57.634 56.287 -0.102 0.000 0.928 67 K CB -0.115 32.334 32.500 -0.087 0.000 0.713 67 K HN 0.292 nan 8.250 nan 0.000 0.442 68 A N 0.475 123.259 122.820 -0.061 0.000 2.070 68 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 68 A C 1.978 179.539 177.584 -0.040 0.000 1.159 68 A CA 1.700 53.712 52.037 -0.043 0.000 0.656 68 A CB -0.402 18.576 19.000 -0.037 0.000 0.800 68 A HN 0.431 nan 8.150 nan 0.000 0.453 69 A N -1.838 120.953 122.820 -0.048 0.000 2.345 69 A HA 0.452 4.772 4.320 -0.000 0.000 0.225 69 A C 1.567 179.126 177.584 -0.042 0.000 1.243 69 A CA 0.963 52.975 52.037 -0.040 0.000 0.875 69 A CB -0.818 18.157 19.000 -0.042 0.000 0.929 69 A HN 1.822 nan 8.150 nan 0.000 0.502 70 G N -1.538 107.233 108.800 -0.048 0.000 2.160 70 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 70 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 70 G C 0.129 174.998 174.900 -0.051 0.000 1.022 70 G CA 0.232 45.306 45.100 -0.044 0.000 0.741 70 G HN 0.659 nan 8.290 nan 0.000 0.508 71 C N -0.041 119.216 119.300 -0.072 0.000 3.028 71 C HA 0.970 5.430 4.460 -0.000 0.000 0.338 71 C C 0.039 174.954 174.990 -0.125 0.000 1.366 71 C CA -0.039 58.929 59.018 -0.082 0.000 1.610 71 C CB 2.029 29.720 27.740 -0.082 0.000 2.063 71 C HN 0.764 nan 8.230 nan 0.000 0.463 72 D N -1.191 119.131 120.400 -0.130 0.000 2.781 72 D HA 0.310 4.950 4.640 -0.000 0.000 0.295 72 D C 0.034 176.211 176.300 -0.206 0.000 1.143 72 D CA -0.550 53.337 54.000 -0.188 0.000 1.076 72 D CB 0.073 40.832 40.800 -0.068 0.000 1.444 72 D HN 0.290 nan 8.370 nan 0.000 0.567 73 F N 0.233 120.130 119.950 -0.088 0.000 2.408 73 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 73 F C 2.600 178.403 175.800 0.005 0.000 1.090 73 F CA 1.640 59.559 58.000 -0.134 0.000 1.427 73 F CB -0.492 38.274 39.000 -0.390 0.000 1.070 73 F HN 0.498 nan 8.300 nan 0.000 0.549 74 T N -3.435 111.203 114.554 0.141 0.000 3.072 74 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 74 T C 1.319 176.072 174.700 0.089 0.000 1.127 74 T CA 1.159 63.325 62.100 0.110 0.000 1.107 74 T CB -0.609 68.287 68.868 0.046 0.000 0.910 74 T HN 0.214 nan 8.240 nan 0.000 0.513 75 N N 0.550 119.290 118.700 0.067 0.000 2.412 75 N HA 0.187 4.927 4.740 -0.000 0.000 0.184 75 N C -0.304 175.248 175.510 0.070 0.000 1.101 75 N CA -0.063 53.011 53.050 0.039 0.000 0.881 75 N CB 0.275 38.758 38.487 -0.007 0.000 0.969 75 N HN 0.266 nan 8.380 nan 0.000 0.459 76 V N 1.662 121.671 119.914 0.158 0.000 2.508 76 V HA 0.034 4.154 4.120 -0.000 0.000 0.281 76 V C 1.347 177.527 176.094 0.144 0.000 1.041 76 V CA -0.087 62.331 62.300 0.197 0.000 1.016 76 V CB 1.291 33.381 31.823 0.445 0.000 0.984 76 V HN 0.131 nan 8.190 nan 0.000 0.478 77 V N 1.405 121.367 119.914 0.079 0.000 3.635 77 V HA 0.487 4.607 4.120 -0.000 0.000 0.266 77 V C 0.306 176.429 176.094 0.048 0.000 1.316 77 V CA 0.333 62.666 62.300 0.056 0.000 1.060 77 V CB 0.186 32.025 31.823 0.026 0.000 0.820 77 V HN 0.717 nan 8.190 nan 0.000 0.447 78 K N 0.883 121.311 120.400 0.046 0.000 2.543 78 K HA 0.812 5.132 4.320 -0.000 0.000 0.255 78 K C -1.282 175.348 176.600 0.051 0.000 0.934 78 K CA 0.367 56.680 56.287 0.043 0.000 0.810 78 K CB 2.077 34.605 32.500 0.047 0.000 1.315 78 K HN 0.511 nan 8.250 nan 0.000 0.433 79 A N 2.005 124.848 122.820 0.039 0.000 2.515 79 A HA 0.775 5.095 4.320 -0.000 0.000 0.298 79 A C -1.269 176.344 177.584 0.047 0.000 1.059 79 A CA -0.691 51.381 52.037 0.058 0.000 0.698 79 A CB 1.849 20.877 19.000 0.047 0.000 1.289 79 A HN 0.590 nan 8.150 nan 0.000 0.404 80 T N 1.390 115.974 114.554 0.050 0.000 2.812 80 T HA 0.538 4.888 4.350 -0.000 0.000 0.282 80 T C -0.821 173.852 174.700 -0.044 0.000 0.990 80 T CA -0.336 61.765 62.100 0.002 0.000 0.960 80 T CB 1.297 70.179 68.868 0.023 0.000 0.948 80 T HN 0.557 nan 8.240 nan 0.000 0.438 81 V N 5.230 125.074 119.914 -0.116 0.000 2.334 81 V HA 0.410 4.530 4.120 -0.000 0.000 0.281 81 V C -0.212 175.730 176.094 -0.254 0.000 1.016 81 V CA -0.794 61.436 62.300 -0.117 0.000 0.832 81 V CB 0.845 32.619 31.823 -0.082 0.000 0.999 81 V HN 0.728 nan 8.190 nan 0.000 0.439 82 L N 6.532 127.621 121.223 -0.224 0.000 2.264 82 L HA 0.594 4.934 4.340 -0.000 0.000 0.289 82 L C -0.476 176.314 176.870 -0.132 0.000 1.044 82 L CA -0.226 54.448 54.840 -0.276 0.000 0.807 82 L CB 1.060 43.002 42.059 -0.196 0.000 1.192 82 L HN 0.420 nan 8.230 nan 0.000 0.425 83 L N 2.106 123.264 121.223 -0.108 0.000 2.334 83 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 83 L C 0.952 177.817 176.870 -0.010 0.000 1.013 83 L CA -0.392 54.429 54.840 -0.031 0.000 0.816 83 L CB 1.915 43.980 42.059 0.009 0.000 1.278 83 L HN 0.709 nan 8.230 nan 0.000 0.431 84 A N 0.360 123.181 122.820 0.001 0.000 2.072 84 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 84 A C 0.317 177.911 177.584 0.017 0.000 1.156 84 A CA 0.861 52.904 52.037 0.009 0.000 0.701 84 A CB -0.083 18.921 19.000 0.006 0.000 0.816 84 A HN 0.721 nan 8.150 nan 0.000 0.458 85 D N -1.226 119.187 120.400 0.022 0.000 2.616 85 D HA 0.246 4.886 4.640 -0.000 0.000 0.238 85 D C 0.316 176.641 176.300 0.042 0.000 1.354 85 D CA -0.591 53.425 54.000 0.028 0.000 0.970 85 D CB 0.986 41.800 40.800 0.023 0.000 1.369 85 D HN -0.067 nan 8.370 nan 0.000 0.585 86 I N 3.867 124.462 120.570 0.043 0.000 2.399 86 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 86 I C 1.411 177.575 176.117 0.079 0.000 1.146 86 I CA 1.306 62.638 61.300 0.054 0.000 1.412 86 I CB -0.116 37.898 38.000 0.023 0.000 1.076 86 I HN 0.375 nan 8.210 nan 0.000 0.432 87 N N 0.548 119.283 118.700 0.059 0.000 2.520 87 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 87 N C 0.920 176.475 175.510 0.076 0.000 1.068 87 N CA 0.922 54.010 53.050 0.063 0.000 0.911 87 N CB -0.316 38.194 38.487 0.038 0.000 0.961 87 N HN 0.453 nan 8.380 nan 0.000 0.446 88 D N -0.262 120.181 120.400 0.073 0.000 2.340 88 D HA -0.019 4.621 4.640 -0.000 0.000 0.220 88 D C 1.424 177.755 176.300 0.052 0.000 1.039 88 D CA -0.191 53.837 54.000 0.048 0.000 0.866 88 D CB -0.183 40.633 40.800 0.026 0.000 0.913 88 D HN 0.150 nan 8.370 nan 0.000 0.523 89 F N 2.057 121.988 119.950 -0.031 0.000 2.065 89 F HA -0.301 4.225 4.527 -0.000 0.000 0.298 89 F C 2.295 178.068 175.800 -0.045 0.000 1.112 89 F CA 1.494 59.465 58.000 -0.049 0.000 1.212 89 F CB -0.296 38.672 39.000 -0.053 0.000 0.975 89 F HN -0.145 nan 8.300 nan 0.000 0.476 90 S N 0.411 116.057 115.700 -0.091 0.000 2.359 90 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 90 S C 2.303 176.783 174.600 -0.200 0.000 1.035 90 S CA 1.266 59.360 58.200 -0.177 0.000 1.018 90 S CB -1.029 62.170 63.200 -0.001 0.000 0.876 90 S HN 0.586 nan 8.310 nan 0.000 0.448 91 A N 0.894 123.645 122.820 -0.114 0.000 1.902 91 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 91 A C 2.325 179.845 177.584 -0.106 0.000 1.181 91 A CA 1.621 53.609 52.037 -0.081 0.000 0.623 91 A CB -0.815 18.162 19.000 -0.039 0.000 0.818 91 A HN 0.366 nan 8.150 nan 0.000 0.443 92 V N 0.520 120.340 119.914 -0.157 0.000 2.453 92 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 92 V C 2.346 178.334 176.094 -0.175 0.000 1.048 92 V CA 2.089 64.307 62.300 -0.137 0.000 1.049 92 V CB -1.071 30.670 31.823 -0.137 0.000 0.672 92 V HN 0.706 nan 8.190 nan 0.000 0.457 93 N N 0.592 119.049 118.700 -0.405 0.000 2.166 93 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 93 N C 1.466 176.908 175.510 -0.114 0.000 1.019 93 N CA 1.504 54.315 53.050 -0.398 0.000 0.856 93 N CB -0.177 37.886 38.487 -0.708 0.000 0.993 93 N HN 0.424 nan 8.380 nan 0.000 0.426 94 D N -0.643 119.697 120.400 -0.100 0.000 2.117 94 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 94 D C 1.981 178.303 176.300 0.036 0.000 0.987 94 D CA 0.821 54.805 54.000 -0.027 0.000 0.829 94 D CB -0.352 40.429 40.800 -0.032 0.000 0.961 94 D HN 0.106 nan 8.370 nan 0.000 0.460 95 V N 0.409 120.355 119.914 0.054 0.000 2.307 95 V HA -0.254 3.865 4.120 -0.000 0.000 0.245 95 V C 2.180 178.407 176.094 0.221 0.000 1.045 95 V CA 1.272 63.645 62.300 0.123 0.000 1.024 95 V CB -0.703 31.172 31.823 0.086 0.000 0.651 95 V HN 0.156 nan 8.190 nan 0.000 0.449 96 Y N 2.232 122.561 120.300 0.049 0.000 2.102 96 Y HA -0.352 4.198 4.550 -0.000 0.000 0.280 96 Y C 2.597 178.618 175.900 0.203 0.000 1.178 96 Y CA 2.538 60.712 58.100 0.123 0.000 1.146 96 Y CB -0.224 38.247 38.460 0.018 0.000 0.968 96 Y HN 0.365 nan 8.280 nan 0.000 0.504 97 K N -0.259 120.310 120.400 0.281 0.000 2.442 97 K HA -0.156 4.164 4.320 -0.000 0.000 0.198 97 K C 1.414 178.065 176.600 0.085 0.000 1.042 97 K CA 1.597 57.994 56.287 0.184 0.000 0.958 97 K CB -0.294 32.265 32.500 0.098 0.000 0.766 97 K HN 0.486 nan 8.250 nan 0.000 0.474 98 Q N -0.549 119.273 119.800 0.036 0.000 2.424 98 Q HA -0.000 4.340 4.340 -0.000 0.000 0.204 98 Q C 0.689 176.442 176.000 -0.413 0.000 0.933 98 Q CA 0.665 56.383 55.803 -0.143 0.000 0.929 98 Q CB 0.148 28.787 28.738 -0.166 0.000 1.037 98 Q HN 0.456 nan 8.270 nan 0.000 0.511 99 Y N -1.360 118.703 120.300 -0.396 0.000 2.464 99 Y HA 0.117 4.667 4.550 -0.000 0.000 0.288 99 Y C 0.367 175.716 175.900 -0.919 0.000 1.133 99 Y CA -0.035 57.533 58.100 -0.885 0.000 1.223 99 Y CB 0.627 38.288 38.460 -1.331 0.000 1.187 99 Y HN -0.098 nan 8.280 nan 0.000 0.539 100 F N 1.415 121.216 119.950 -0.249 0.000 2.334 100 F HA 0.313 4.840 4.527 -0.000 0.000 0.367 100 F C 0.667 176.577 175.800 0.183 0.000 1.115 100 F CA -0.339 57.636 58.000 -0.041 0.000 1.116 100 F CB 0.986 39.968 39.000 -0.031 0.000 1.230 100 F HN 0.006 nan 8.300 nan 0.000 0.484 101 Q N 1.264 121.193 119.800 0.215 0.000 2.217 101 Q HA 0.213 4.553 4.340 -0.000 0.000 0.217 101 Q C -0.082 175.911 176.000 -0.011 0.000 0.844 101 Q CA -0.168 55.765 55.803 0.216 0.000 0.957 101 Q CB 0.913 29.683 28.738 0.052 0.000 1.127 101 Q HN 0.650 nan 8.270 nan 0.000 0.503 102 S N -2.081 113.440 115.700 -0.298 0.000 2.587 102 S HA 0.337 4.807 4.470 -0.000 0.000 0.269 102 S C -0.251 173.975 174.600 -0.623 0.000 1.154 102 S CA -0.694 57.131 58.200 -0.624 0.000 0.824 102 S CB 1.456 64.503 63.200 -0.254 0.000 1.118 102 S HN -0.014 nan 8.310 nan 0.000 0.462 103 S N 0.259 115.626 115.700 -0.555 0.000 3.410 103 S HA -0.162 4.308 4.470 -0.000 0.000 0.369 103 S C 0.075 174.592 174.600 -0.139 0.000 0.961 103 S CA 0.514 58.557 58.200 -0.261 0.000 1.248 103 S CB -2.027 61.111 63.200 -0.102 0.000 0.914 103 S HN 0.593 nan 8.310 nan 0.000 0.497 104 F N 0.969 120.981 119.950 0.102 0.000 2.623 104 F HA 0.111 4.638 4.527 -0.000 0.000 0.386 104 F C -0.736 175.098 175.800 0.056 0.000 1.068 104 F CA -1.368 56.692 58.000 0.100 0.000 1.265 104 F CB -0.341 38.715 39.000 0.094 0.000 1.026 104 F HN 0.139 nan 8.300 nan 0.000 0.568 105 P HA 0.247 nan 4.420 nan 0.000 0.274 105 P C -0.770 176.577 177.300 0.079 0.000 1.256 105 P CA -0.547 62.605 63.100 0.087 0.000 0.795 105 P CB 0.584 32.275 31.700 -0.015 0.000 1.038 106 A N 1.439 124.294 122.820 0.057 0.000 2.366 106 A HA 0.515 4.835 4.320 -0.000 0.000 0.249 106 A C 0.264 177.864 177.584 0.026 0.000 1.084 106 A CA 0.173 52.238 52.037 0.047 0.000 0.794 106 A CB -0.061 18.965 19.000 0.043 0.000 1.034 106 A HN 0.629 nan 8.150 nan 0.000 0.491 107 R N -0.584 119.925 120.500 0.016 0.000 2.710 107 R HA 0.624 4.964 4.340 -0.000 0.000 0.270 107 R C -1.677 174.630 176.300 0.013 0.000 1.021 107 R CA -0.122 55.976 56.100 -0.004 0.000 0.889 107 R CB 1.839 32.101 30.300 -0.064 0.000 1.243 107 R HN 1.277 nan 8.270 nan 0.000 0.464 108 A N 1.512 124.349 122.820 0.028 0.000 2.427 108 A HA 0.837 5.157 4.320 -0.000 0.000 0.298 108 A C -1.677 175.941 177.584 0.057 0.000 1.036 108 A CA -0.253 51.837 52.037 0.090 0.000 0.701 108 A CB 1.915 21.023 19.000 0.180 0.000 1.250 108 A HN 0.833 nan 8.150 nan 0.000 0.412 109 A N 1.605 124.473 122.820 0.079 0.000 2.422 109 A HA 0.969 5.288 4.320 -0.000 0.000 0.302 109 A C -0.991 176.639 177.584 0.078 0.000 1.041 109 A CA -0.478 51.544 52.037 -0.026 0.000 0.708 109 A CB 0.879 19.909 19.000 0.049 0.000 1.257 109 A HN 2.094 nan 8.150 nan 0.000 0.414 110 Y N -1.327 118.960 120.300 -0.022 0.000 2.774 110 Y HA 0.611 5.161 4.550 -0.000 0.000 0.346 110 Y C -0.864 175.032 175.900 -0.007 0.000 1.222 110 Y CA -0.946 57.132 58.100 -0.037 0.000 1.088 110 Y CB 0.852 39.287 38.460 -0.042 0.000 1.354 110 Y HN 0.668 nan 8.280 nan 0.000 0.455 111 Q N 2.319 122.230 119.800 0.184 0.000 2.256 111 Q HA 0.659 4.999 4.340 -0.000 0.000 0.254 111 Q C -0.681 175.414 176.000 0.158 0.000 0.916 111 Q CA -0.905 54.960 55.803 0.103 0.000 0.932 111 Q CB 1.728 30.508 28.738 0.069 0.000 1.207 111 Q HN 0.765 nan 8.270 nan 0.000 0.426 112 V N 0.278 120.249 119.914 0.095 0.000 3.211 112 V HA 0.676 4.796 4.120 -0.000 0.000 0.319 112 V C 0.743 176.870 176.094 0.055 0.000 1.096 112 V CA 0.131 62.492 62.300 0.101 0.000 1.029 112 V CB 0.868 32.736 31.823 0.075 0.000 1.137 112 V HN 0.919 nan 8.190 nan 0.000 0.453 113 A N 0.637 123.484 122.820 0.045 0.000 1.897 113 A HA 0.680 5.000 4.320 -0.000 0.000 0.215 113 A C 1.209 178.804 177.584 0.019 0.000 1.181 113 A CA 1.417 53.470 52.037 0.027 0.000 0.620 113 A CB -0.497 18.517 19.000 0.022 0.000 0.821 113 A HN 2.255 nan 8.150 nan 0.000 0.443 114 A N -2.018 120.812 122.820 0.017 0.000 2.599 114 A HA 0.624 4.944 4.320 -0.000 0.000 0.294 114 A C -1.218 176.369 177.584 0.005 0.000 1.055 114 A CA -0.559 51.484 52.037 0.009 0.000 0.683 114 A CB 0.384 19.388 19.000 0.006 0.000 1.278 114 A HN 0.295 nan 8.150 nan 0.000 0.412 115 L N 0.720 121.943 121.223 -0.000 0.000 2.301 115 L HA 0.589 4.929 4.340 -0.000 0.000 0.264 115 L C -2.300 174.565 176.870 -0.008 0.000 1.016 115 L CA -2.350 52.486 54.840 -0.006 0.000 0.821 115 L CB 2.059 44.113 42.059 -0.008 0.000 1.346 115 L HN 0.460 nan 8.230 nan 0.000 0.429 116 P HA 0.047 nan 4.420 nan 0.000 0.266 116 P C -0.596 176.700 177.300 -0.006 0.000 1.195 116 P CA -0.085 63.006 63.100 -0.015 0.000 0.768 116 P CB 0.265 31.949 31.700 -0.027 0.000 0.838 117 K N 1.912 122.310 120.400 -0.003 0.000 3.130 117 K HA -0.222 4.098 4.320 -0.000 0.000 0.282 117 K C 0.980 177.582 176.600 0.003 0.000 1.145 117 K CA 1.282 57.570 56.287 0.002 0.000 0.831 117 K CB -2.607 29.896 32.500 0.005 0.000 1.226 117 K HN 1.049 nan 8.250 nan 0.000 0.478 118 G N -0.629 108.171 108.800 0.001 0.000 2.179 118 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 118 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 118 G C 0.569 175.470 174.900 0.002 0.000 1.010 118 G CA 0.854 45.956 45.100 0.002 0.000 0.736 118 G HN 0.878 nan 8.290 nan 0.000 0.513 119 G N -1.055 107.746 108.800 0.001 0.000 2.559 119 G HA2 0.408 4.368 3.960 -0.000 0.000 0.235 119 G HA3 0.408 4.368 3.960 -0.000 0.000 0.235 119 G C 0.881 175.781 174.900 0.000 0.000 1.266 119 G CA -0.236 44.865 45.100 0.001 0.000 0.847 119 G HN 0.278 nan 8.290 nan 0.000 0.583 120 R N -0.198 120.302 120.500 0.000 0.000 2.312 120 R HA 0.216 4.556 4.340 -0.000 0.000 0.205 120 R C 0.171 176.469 176.300 -0.004 0.000 0.904 120 R CA -0.050 56.051 56.100 0.000 0.000 1.052 120 R CB 0.029 30.331 30.300 0.002 0.000 1.014 120 R HN 0.352 nan 8.270 nan 0.000 0.503 121 V N 0.157 120.067 119.914 -0.007 0.000 3.023 121 V HA 0.368 4.487 4.120 -0.000 0.000 0.294 121 V C -1.903 174.185 176.094 -0.010 0.000 1.324 121 V CA -0.774 61.519 62.300 -0.012 0.000 0.979 121 V CB 2.821 34.639 31.823 -0.008 0.000 1.093 121 V HN 0.181 nan 8.190 nan 0.000 0.434 122 E N 5.077 125.266 120.200 -0.019 0.000 2.292 122 E HA 0.680 5.030 4.350 -0.000 0.000 0.272 122 E C -1.761 174.837 176.600 -0.004 0.000 0.881 122 E CA -0.706 55.689 56.400 -0.009 0.000 0.754 122 E CB 2.147 31.837 29.700 -0.016 0.000 1.201 122 E HN 0.722 nan 8.360 nan 0.000 0.425 123 I N 3.792 124.378 120.570 0.028 0.000 2.498 123 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 123 I C -0.500 175.662 176.117 0.074 0.000 1.032 123 I CA -0.705 60.631 61.300 0.059 0.000 1.073 123 I CB 1.893 39.960 38.000 0.111 0.000 1.251 123 I HN 0.530 nan 8.210 nan 0.000 0.426 124 E N 5.946 126.192 120.200 0.076 0.000 2.256 124 E HA 0.901 5.251 4.350 -0.000 0.000 0.267 124 E C -1.512 175.155 176.600 0.112 0.000 0.892 124 E CA -0.962 55.493 56.400 0.091 0.000 0.775 124 E CB 2.902 32.649 29.700 0.078 0.000 1.207 124 E HN 0.619 nan 8.360 nan 0.000 0.420 125 A N 2.543 125.435 122.820 0.120 0.000 2.593 125 A HA 0.722 5.042 4.320 -0.000 0.000 0.290 125 A C -1.296 176.339 177.584 0.086 0.000 1.126 125 A CA -0.902 51.206 52.037 0.119 0.000 0.695 125 A CB 1.310 20.413 19.000 0.171 0.000 1.290 125 A HN 0.610 nan 8.150 nan 0.000 0.414 126 I N 0.284 120.883 120.570 0.049 0.000 2.498 126 I HA 0.663 4.832 4.170 -0.000 0.000 0.290 126 I C 0.202 176.296 176.117 -0.038 0.000 1.032 126 I CA -0.494 60.776 61.300 -0.050 0.000 1.073 126 I CB 2.088 40.040 38.000 -0.081 0.000 1.251 126 I HN 0.867 nan 8.210 nan 0.000 0.426 127 A N 5.327 128.095 122.820 -0.086 0.000 2.479 127 A HA 0.929 5.249 4.320 -0.000 0.000 0.296 127 A C -1.378 176.154 177.584 -0.087 0.000 1.121 127 A CA -0.602 51.407 52.037 -0.046 0.000 0.743 127 A CB 2.074 21.061 19.000 -0.022 0.000 1.323 127 A HN 0.380 nan 8.150 nan 0.000 0.415 128 V N 1.298 121.182 119.914 -0.050 0.000 2.531 128 V HA 0.339 4.459 4.120 -0.000 0.000 0.301 128 V C 0.013 176.087 176.094 -0.034 0.000 1.034 128 V CA -0.508 61.761 62.300 -0.052 0.000 0.865 128 V CB 1.494 33.294 31.823 -0.038 0.000 0.995 128 V HN 0.998 nan 8.190 nan 0.000 0.424 129 Q N 2.286 122.064 119.800 -0.036 0.000 2.300 129 Q HA 0.339 4.679 4.340 -0.000 0.000 0.280 129 Q C 0.747 176.735 176.000 -0.020 0.000 1.033 129 Q CA 0.508 56.295 55.803 -0.028 0.000 0.903 129 Q CB 0.954 29.677 28.738 -0.025 0.000 1.195 129 Q HN 0.975 nan 8.270 nan 0.000 0.386 130 G N 4.103 112.892 108.800 -0.018 0.000 2.553 130 G HA2 0.286 4.246 3.960 -0.000 0.000 0.278 130 G HA3 0.286 4.246 3.960 -0.000 0.000 0.278 130 G C -2.180 172.713 174.900 -0.012 0.000 1.349 130 G CA -0.886 44.206 45.100 -0.013 0.000 1.037 130 G HN 0.674 nan 8.290 nan 0.000 0.508 131 P HA 0.270 nan 4.420 nan 0.000 0.271 131 P C -0.865 176.431 177.300 -0.007 0.000 1.216 131 P CA 0.058 63.153 63.100 -0.008 0.000 0.776 131 P CB 1.155 32.850 31.700 -0.007 0.000 0.881 132 L N 2.222 123.441 121.223 -0.006 0.000 2.365 132 L HA 0.402 4.742 4.340 -0.000 0.000 0.273 132 L C 0.730 177.597 176.870 -0.004 0.000 1.000 132 L CA -0.710 54.128 54.840 -0.004 0.000 0.819 132 L CB 2.111 44.169 42.059 -0.002 0.000 1.284 132 L HN 0.397 nan 8.230 nan 0.000 0.418 133 T N -1.806 112.746 114.554 -0.003 0.000 2.743 133 T HA 0.325 4.675 4.350 -0.000 0.000 0.293 133 T C 0.403 175.102 174.700 -0.003 0.000 0.945 133 T CA -0.716 61.382 62.100 -0.003 0.000 1.030 133 T CB 1.034 69.901 68.868 -0.002 0.000 0.912 133 T HN 0.691 nan 8.240 nan 0.000 0.483 134 T N 1.779 116.330 114.554 -0.006 0.000 2.795 134 T HA 0.471 4.821 4.350 -0.000 0.000 0.314 134 T C 0.950 175.648 174.700 -0.004 0.000 1.069 134 T CA -0.373 61.723 62.100 -0.008 0.000 1.071 134 T CB 0.060 68.920 68.868 -0.014 0.000 0.988 134 T HN 1.086 nan 8.240 nan 0.000 0.543 135 A N 0.000 122.818 122.820 -0.003 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.038 52.037 0.001 0.000 0.836 135 A CB 0.000 19.003 19.000 0.004 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486