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 3km2_1_M DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GNSNVEGVVT LSQDDDGPTT VNVRITGLAP GLHGFHLHEY DATA SEQUENCE GDTTNGcMST GAHFNPNKLT HGAPGDEIRH AGDLGNIVAN ADGVAEVTLV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSLTTGNA GGRLAcGVVG DATA SEQUENCE LTP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 T N 2.965 117.522 114.554 0.005 0.000 2.806 2 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 2 T C -0.060 174.644 174.700 0.006 0.000 0.966 2 T CA -0.103 62.001 62.100 0.006 0.000 1.060 2 T CB 0.583 69.455 68.868 0.006 0.000 0.927 2 T HN 0.422 nan 8.240 nan 0.000 0.485 3 K N 3.623 124.027 120.400 0.007 0.000 2.138 3 K HA 0.598 4.917 4.320 -0.000 0.000 0.263 3 K C -0.531 176.073 176.600 0.006 0.000 0.965 3 K CA -0.871 55.419 56.287 0.006 0.000 0.868 3 K CB 2.110 34.614 32.500 0.006 0.000 1.083 3 K HN 0.436 nan 8.250 nan 0.000 0.443 4 K N 0.509 120.912 120.400 0.004 0.000 2.426 4 K HA 0.706 5.026 4.320 -0.000 0.000 0.251 4 K C -1.300 175.301 176.600 0.003 0.000 0.941 4 K CA -0.754 55.536 56.287 0.005 0.000 0.808 4 K CB 2.413 34.916 32.500 0.005 0.000 1.265 4 K HN 0.806 nan 8.250 nan 0.000 0.432 5 A N 1.211 124.034 122.820 0.004 0.000 2.566 5 A HA 0.810 5.130 4.320 -0.000 0.000 0.292 5 A C -1.726 175.861 177.584 0.006 0.000 1.112 5 A CA -0.687 51.351 52.037 0.002 0.000 0.707 5 A CB 1.924 20.922 19.000 -0.003 0.000 1.302 5 A HN 0.413 nan 8.150 nan 0.000 0.409 6 V N -0.703 119.214 119.914 0.004 0.000 3.130 6 V HA 0.933 5.053 4.120 -0.000 0.000 0.310 6 V C -0.826 175.273 176.094 0.008 0.000 1.158 6 V CA 0.104 62.409 62.300 0.009 0.000 1.029 6 V CB 2.133 33.960 31.823 0.006 0.000 1.057 6 V HN 2.218 nan 8.190 nan 0.000 0.436 7 A N 3.383 126.213 122.820 0.016 0.000 2.427 7 A HA 0.801 5.121 4.320 -0.000 0.000 0.298 7 A C -1.556 176.037 177.584 0.015 0.000 1.036 7 A CA -0.447 51.598 52.037 0.014 0.000 0.701 7 A CB 1.975 20.989 19.000 0.024 0.000 1.250 7 A HN 1.034 nan 8.150 nan 0.000 0.412 8 V N 3.530 123.446 119.914 0.005 0.000 2.328 8 V HA 0.310 4.430 4.120 -0.000 0.000 0.278 8 V C -0.718 175.375 176.094 -0.001 0.000 1.021 8 V CA -0.424 61.877 62.300 0.001 0.000 0.838 8 V CB 0.905 32.726 31.823 -0.004 0.000 0.999 8 V HN 0.715 nan 8.190 nan 0.000 0.447 9 L N 6.698 127.922 121.223 0.002 0.000 2.319 9 L HA 0.504 4.844 4.340 -0.000 0.000 0.280 9 L C 0.328 177.188 176.870 -0.017 0.000 1.099 9 L CA 0.522 55.359 54.840 -0.005 0.000 0.828 9 L CB 0.427 42.493 42.059 0.011 0.000 1.150 9 L HN 0.584 nan 8.230 nan 0.000 0.442 10 K N 1.404 121.790 120.400 -0.023 0.000 2.466 10 K HA 0.928 5.248 4.320 -0.000 0.000 0.260 10 K C -0.391 176.191 176.600 -0.030 0.000 1.011 10 K CA -1.006 55.267 56.287 -0.024 0.000 0.871 10 K CB 2.727 35.216 32.500 -0.019 0.000 1.404 10 K HN 0.678 nan 8.250 nan 0.000 0.450 11 G N 0.090 108.874 108.800 -0.026 0.000 2.489 11 G HA2 0.072 4.032 3.960 -0.000 0.000 0.305 11 G HA3 0.072 4.032 3.960 -0.000 0.000 0.305 11 G C -1.304 173.585 174.900 -0.018 0.000 1.311 11 G CA -0.701 44.383 45.100 -0.027 0.000 0.813 11 G HN 0.412 nan 8.290 nan 0.000 0.480 12 N N 1.253 119.944 118.700 -0.015 0.000 3.115 12 N HA 0.345 5.085 4.740 -0.000 0.000 0.305 12 N C 0.256 175.763 175.510 -0.005 0.000 1.305 12 N CA 0.701 53.747 53.050 -0.007 0.000 1.154 12 N CB -0.160 38.326 38.487 -0.003 0.000 1.454 12 N HN 0.825 nan 8.380 nan 0.000 0.551 13 S N -1.338 114.357 115.700 -0.008 0.000 2.715 13 S HA 0.283 4.753 4.470 -0.000 0.000 0.284 13 S C -0.229 174.364 174.600 -0.011 0.000 1.216 13 S CA -0.810 57.386 58.200 -0.006 0.000 0.970 13 S CB 0.862 64.060 63.200 -0.004 0.000 1.273 13 S HN 0.028 nan 8.310 nan 0.000 0.509 14 N N 0.334 119.028 118.700 -0.011 0.000 2.279 14 N HA 0.328 5.068 4.740 -0.000 0.000 0.226 14 N C -0.787 174.707 175.510 -0.026 0.000 1.126 14 N CA 0.152 53.193 53.050 -0.016 0.000 0.846 14 N CB 0.608 39.089 38.487 -0.011 0.000 1.050 14 N HN 0.430 nan 8.380 nan 0.000 0.502 15 V N 0.899 120.794 119.914 -0.032 0.000 2.383 15 V HA 0.322 4.441 4.120 -0.000 0.000 0.275 15 V C 0.258 176.327 176.094 -0.042 0.000 1.036 15 V CA -0.378 61.894 62.300 -0.047 0.000 0.889 15 V CB 1.723 33.511 31.823 -0.060 0.000 0.985 15 V HN 0.068 nan 8.190 nan 0.000 0.459 16 E N 2.010 122.184 120.200 -0.043 0.000 2.392 16 E HA 0.850 5.200 4.350 -0.000 0.000 0.269 16 E C -0.140 176.437 176.600 -0.039 0.000 0.924 16 E CA -0.544 55.835 56.400 -0.035 0.000 0.784 16 E CB 2.680 32.363 29.700 -0.028 0.000 1.292 16 E HN 0.885 nan 8.360 nan 0.000 0.447 17 G N -0.334 108.449 108.800 -0.029 0.000 2.441 17 G HA2 0.471 4.431 3.960 -0.000 0.000 0.294 17 G HA3 0.471 4.431 3.960 -0.000 0.000 0.294 17 G C -1.777 173.115 174.900 -0.015 0.000 1.393 17 G CA -0.498 44.584 45.100 -0.031 0.000 0.796 17 G HN 0.334 nan 8.290 nan 0.000 0.494 18 V N -0.467 119.437 119.914 -0.016 0.000 2.709 18 V HA 0.750 4.870 4.120 -0.000 0.000 0.308 18 V C -0.541 175.557 176.094 0.007 0.000 1.062 18 V CA -0.706 61.593 62.300 -0.002 0.000 0.901 18 V CB 1.860 33.678 31.823 -0.008 0.000 1.003 18 V HN 0.751 nan 8.190 nan 0.000 0.425 19 V N 2.937 122.870 119.914 0.032 0.000 2.577 19 V HA 0.663 4.783 4.120 -0.000 0.000 0.303 19 V C 0.020 176.140 176.094 0.043 0.000 1.042 19 V CA -0.462 61.871 62.300 0.055 0.000 0.872 19 V CB 2.335 34.245 31.823 0.145 0.000 0.998 19 V HN 1.035 nan 8.190 nan 0.000 0.423 20 T N 3.113 117.686 114.554 0.033 0.000 2.855 20 T HA 0.876 5.226 4.350 -0.000 0.000 0.281 20 T C -0.952 173.768 174.700 0.034 0.000 1.007 20 T CA -0.644 61.472 62.100 0.026 0.000 1.009 20 T CB 1.573 70.449 68.868 0.014 0.000 0.983 20 T HN 0.225 nan 8.240 nan 0.000 0.455 21 L N 2.375 123.615 121.223 0.028 0.000 2.354 21 L HA 0.848 5.188 4.340 -0.000 0.000 0.269 21 L C 0.108 176.990 176.870 0.019 0.000 1.005 21 L CA -0.564 54.293 54.840 0.029 0.000 0.819 21 L CB 2.334 44.409 42.059 0.028 0.000 1.311 21 L HN 1.086 nan 8.230 nan 0.000 0.423 22 S N 1.171 116.883 115.700 0.020 0.000 2.537 22 S HA 0.867 5.337 4.470 -0.000 0.000 0.270 22 S C -1.257 173.353 174.600 0.017 0.000 1.142 22 S CA -0.776 57.433 58.200 0.015 0.000 0.870 22 S CB 2.031 65.238 63.200 0.012 0.000 1.112 22 S HN 0.726 nan 8.310 nan 0.000 0.466 23 Q N 0.643 120.451 119.800 0.014 0.000 2.462 23 Q HA 0.626 4.966 4.340 -0.000 0.000 0.285 23 Q C -2.223 173.785 176.000 0.012 0.000 1.035 23 Q CA -0.900 54.912 55.803 0.015 0.000 0.799 23 Q CB 1.864 30.613 28.738 0.018 0.000 1.452 23 Q HN 0.661 nan 8.270 nan 0.000 0.404 24 D N 2.729 123.136 120.400 0.012 0.000 2.471 24 D HA 0.299 4.939 4.640 -0.000 0.000 0.245 24 D C -0.680 175.626 176.300 0.011 0.000 1.116 24 D CA -0.112 53.894 54.000 0.010 0.000 0.853 24 D CB 1.060 41.866 40.800 0.009 0.000 1.123 24 D HN 0.673 nan 8.370 nan 0.000 0.540 25 D N 1.631 122.038 120.400 0.011 0.000 3.563 25 D HA -0.244 4.396 4.640 -0.000 0.000 0.237 25 D C 0.591 176.899 176.300 0.014 0.000 1.680 25 D CA 0.372 54.378 54.000 0.011 0.000 1.151 25 D CB -0.641 40.165 40.800 0.010 0.000 0.751 25 D HN 0.565 nan 8.370 nan 0.000 0.930 26 D N 1.048 121.456 120.400 0.014 0.000 2.392 26 D HA 0.122 4.762 4.640 -0.000 0.000 0.228 26 D C 1.102 177.412 176.300 0.016 0.000 1.003 26 D CA 1.331 55.340 54.000 0.016 0.000 0.917 26 D CB -0.439 40.370 40.800 0.014 0.000 0.890 26 D HN 0.576 nan 8.370 nan 0.000 0.532 27 G N 0.267 109.076 108.800 0.015 0.000 2.794 27 G HA2 0.159 4.119 3.960 -0.000 0.000 0.249 27 G HA3 0.159 4.119 3.960 -0.000 0.000 0.249 27 G C -2.252 172.659 174.900 0.019 0.000 1.236 27 G CA -0.873 44.236 45.100 0.015 0.000 0.880 27 G HN 0.181 nan 8.290 nan 0.000 0.586 28 P HA 0.256 nan 4.420 nan 0.000 0.274 28 P C -0.114 177.201 177.300 0.025 0.000 1.237 28 P CA -0.146 62.968 63.100 0.023 0.000 0.793 28 P CB 0.805 32.518 31.700 0.021 0.000 0.977 29 T N 1.377 115.950 114.554 0.031 0.000 2.767 29 T HA 0.323 4.673 4.350 -0.000 0.000 0.288 29 T C -0.047 174.674 174.700 0.036 0.000 0.963 29 T CA -0.216 61.903 62.100 0.032 0.000 1.019 29 T CB -0.062 68.828 68.868 0.037 0.000 0.923 29 T HN 0.222 nan 8.240 nan 0.000 0.468 30 T N 3.255 117.828 114.554 0.031 0.000 2.771 30 T HA 0.439 4.789 4.350 -0.000 0.000 0.291 30 T C -0.079 174.645 174.700 0.040 0.000 0.954 30 T CA -0.509 61.610 62.100 0.032 0.000 1.045 30 T CB 0.723 69.605 68.868 0.022 0.000 0.917 30 T HN 0.314 nan 8.240 nan 0.000 0.484 31 V N 5.310 125.255 119.914 0.052 0.000 2.350 31 V HA 0.345 4.465 4.120 -0.000 0.000 0.285 31 V C -0.224 175.896 176.094 0.045 0.000 1.014 31 V CA -1.054 61.288 62.300 0.070 0.000 0.831 31 V CB 1.234 33.134 31.823 0.129 0.000 1.000 31 V HN 0.801 nan 8.190 nan 0.000 0.433 32 N N 4.165 122.882 118.700 0.028 0.000 2.437 32 N HA 0.463 5.203 4.740 -0.000 0.000 0.259 32 N C -0.764 174.733 175.510 -0.021 0.000 0.983 32 N CA -0.223 52.825 53.050 -0.003 0.000 0.937 32 N CB 2.440 40.925 38.487 -0.004 0.000 1.122 32 N HN 0.361 nan 8.380 nan 0.000 0.499 33 V N 2.533 122.400 119.914 -0.079 0.000 2.483 33 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 33 V C 0.343 176.357 176.094 -0.133 0.000 1.035 33 V CA -0.733 61.477 62.300 -0.150 0.000 0.896 33 V CB 1.908 33.507 31.823 -0.374 0.000 0.986 33 V HN 0.573 nan 8.190 nan 0.000 0.447 34 R N 4.607 125.041 120.500 -0.110 0.000 2.518 34 R HA 0.655 4.995 4.340 -0.000 0.000 0.296 34 R C -1.874 174.368 176.300 -0.096 0.000 1.080 34 R CA -0.419 55.623 56.100 -0.097 0.000 0.922 34 R CB 1.263 31.526 30.300 -0.062 0.000 1.184 34 R HN 0.751 nan 8.270 nan 0.000 0.445 35 I N 3.283 123.782 120.570 -0.119 0.000 2.545 35 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 35 I C 0.146 176.203 176.117 -0.100 0.000 1.040 35 I CA -0.758 60.476 61.300 -0.110 0.000 1.068 35 I CB 2.484 40.396 38.000 -0.146 0.000 1.251 35 I HN 0.616 nan 8.210 nan 0.000 0.424 36 T N 0.657 115.164 114.554 -0.079 0.000 2.932 36 T HA 0.687 5.037 4.350 -0.000 0.000 0.289 36 T C 0.698 175.356 174.700 -0.069 0.000 1.039 36 T CA -0.001 62.057 62.100 -0.068 0.000 1.024 36 T CB 1.836 70.675 68.868 -0.048 0.000 1.090 36 T HN 1.079 nan 8.240 nan 0.000 0.496 37 G N 0.656 109.420 108.800 -0.059 0.000 2.157 37 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.248 37 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.248 37 G C -0.045 174.817 174.900 -0.063 0.000 0.979 37 G CA 0.088 45.158 45.100 -0.049 0.000 0.650 37 G HN 0.886 nan 8.290 nan 0.000 0.529 38 L N 0.711 121.869 121.223 -0.108 0.000 2.453 38 L HA 0.625 4.965 4.340 -0.000 0.000 0.261 38 L C 1.276 178.135 176.870 -0.018 0.000 1.179 38 L CA -0.223 54.516 54.840 -0.169 0.000 0.813 38 L CB 0.896 42.713 42.059 -0.404 0.000 1.110 38 L HN 0.326 nan 8.230 nan 0.000 0.466 39 A N 2.842 125.731 122.820 0.115 0.000 2.401 39 A HA 0.494 4.814 4.320 -0.000 0.000 0.259 39 A C -2.295 175.423 177.584 0.224 0.000 1.103 39 A CA -1.310 50.825 52.037 0.163 0.000 0.789 39 A CB -0.288 18.817 19.000 0.174 0.000 1.035 39 A HN 0.404 nan 8.150 nan 0.000 0.491 40 P HA 0.415 nan 4.420 nan 0.000 0.266 40 P C 0.694 178.053 177.300 0.098 0.000 1.195 40 P CA 1.453 64.609 63.100 0.094 0.000 0.768 40 P CB 0.728 32.458 31.700 0.049 0.000 0.838 41 G N 1.011 109.867 108.800 0.093 0.000 2.298 41 G HA2 0.062 4.022 3.960 -0.000 0.000 0.309 41 G HA3 0.062 4.022 3.960 -0.000 0.000 0.309 41 G C -1.881 173.045 174.900 0.042 0.000 1.279 41 G CA -0.943 44.177 45.100 0.033 0.000 1.042 41 G HN 0.466 nan 8.290 nan 0.000 0.480 42 L N 1.502 122.690 121.223 -0.058 0.000 2.350 42 L HA 0.687 5.027 4.340 -0.000 0.000 0.275 42 L C 0.301 177.045 176.870 -0.209 0.000 1.099 42 L CA -0.253 54.563 54.840 -0.040 0.000 0.808 42 L CB 1.253 43.299 42.059 -0.020 0.000 1.149 42 L HN 0.619 nan 8.230 nan 0.000 0.442 43 H N 1.237 120.331 119.070 0.041 0.000 2.856 43 H HA 0.353 4.909 4.556 -0.000 0.000 0.355 43 H C -0.164 175.213 175.328 0.082 0.000 1.079 43 H CA -0.752 55.336 56.048 0.066 0.000 1.240 43 H CB 1.934 31.727 29.762 0.052 0.000 1.701 43 H HN 0.730 nan 8.280 nan 0.000 0.527 44 G N 1.706 110.630 108.800 0.206 0.000 2.398 44 G HA2 0.248 4.208 3.960 -0.000 0.000 0.246 44 G HA3 0.248 4.208 3.960 -0.000 0.000 0.246 44 G C -1.030 173.888 174.900 0.031 0.000 1.289 44 G CA 0.069 45.208 45.100 0.065 0.000 0.869 44 G HN 0.368 nan 8.290 nan 0.000 0.543 45 F N 2.707 122.362 119.950 -0.492 0.000 2.612 45 F HA 0.522 5.049 4.527 0.000 0.000 0.332 45 F C -0.549 175.007 175.800 -0.407 0.000 1.167 45 F CA -0.954 56.864 58.000 -0.303 0.000 0.970 45 F CB 1.232 40.165 39.000 -0.113 0.000 1.234 45 F HN 0.618 nan 8.300 nan 0.000 0.453 46 H N 4.571 123.488 119.070 -0.255 0.000 2.895 46 H HA 0.522 5.078 4.556 0.000 0.000 0.373 46 H C -1.469 173.731 175.328 -0.213 0.000 1.174 46 H CA -1.138 54.755 56.048 -0.258 0.000 1.144 46 H CB 2.560 32.084 29.762 -0.397 0.000 1.793 46 H HN 0.667 nan 8.280 nan 0.000 0.551 47 L N 3.360 124.564 121.223 -0.030 0.000 2.257 47 L HA 0.274 4.614 4.340 -0.000 0.000 0.290 47 L C -0.362 176.584 176.870 0.126 0.000 1.044 47 L CA -0.277 54.568 54.840 0.008 0.000 0.810 47 L CB -0.057 41.987 42.059 -0.025 0.000 1.193 47 L HN 0.642 nan 8.230 nan 0.000 0.425 48 H N 2.919 121.986 119.070 -0.006 0.000 2.499 48 H HA 0.078 4.634 4.556 -0.000 0.000 0.352 48 H C 0.163 175.461 175.328 -0.050 0.000 1.237 48 H CA -0.448 55.629 56.048 0.048 0.000 1.343 48 H CB 1.636 31.448 29.762 0.084 0.000 1.578 48 H HN 0.676 nan 8.280 nan 0.000 0.577 49 E N 0.735 120.925 120.200 -0.017 0.000 2.077 49 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 49 E C -0.486 175.839 176.600 -0.458 0.000 0.989 49 E CA 1.336 57.546 56.400 -0.317 0.000 0.800 49 E CB 0.298 29.564 29.700 -0.722 0.000 0.746 49 E HN 0.326 nan 8.360 nan 0.000 0.452 50 Y N -1.926 118.413 120.300 0.064 0.000 2.485 50 Y HA 0.452 5.002 4.550 -0.000 0.000 0.345 50 Y C 0.835 176.736 175.900 0.002 0.000 0.998 50 Y CA -0.859 57.254 58.100 0.022 0.000 1.059 50 Y CB 1.932 40.413 38.460 0.034 0.000 1.234 50 Y HN -0.129 nan 8.280 nan 0.000 0.461 51 G N 0.600 109.492 108.800 0.153 0.000 3.379 51 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.253 51 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.253 51 G C -0.422 174.514 174.900 0.060 0.000 1.262 51 G CA -0.107 45.033 45.100 0.067 0.000 0.959 51 G HN 0.487 nan 8.290 nan 0.000 0.524 52 D N 0.914 121.369 120.400 0.091 0.000 2.295 52 D HA 0.237 4.877 4.640 -0.000 0.000 0.248 52 D C 1.074 177.391 176.300 0.028 0.000 1.154 52 D CA -0.146 53.878 54.000 0.039 0.000 0.857 52 D CB 1.265 42.071 40.800 0.009 0.000 1.117 52 D HN 0.079 nan 8.370 nan 0.000 0.468 53 T N -0.575 113.984 114.554 0.008 0.000 3.228 53 T HA 0.046 4.396 4.350 -0.000 0.000 0.278 53 T C 1.514 176.212 174.700 -0.004 0.000 1.014 53 T CA 0.058 62.158 62.100 0.000 0.000 0.904 53 T CB -0.101 68.763 68.868 -0.007 0.000 1.110 53 T HN 0.357 nan 8.240 nan 0.000 0.541 54 T N -0.048 114.503 114.554 -0.005 0.000 2.821 54 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 54 T C 1.265 175.961 174.700 -0.006 0.000 1.046 54 T CA 1.268 63.363 62.100 -0.008 0.000 1.139 54 T CB -0.500 68.360 68.868 -0.013 0.000 0.871 54 T HN 0.410 nan 8.240 nan 0.000 0.454 55 N N 1.551 120.250 118.700 -0.003 0.000 2.761 55 N HA 0.422 5.162 4.740 -0.000 0.000 0.317 55 N C 0.659 176.170 175.510 0.002 0.000 1.546 55 N CA 0.601 53.651 53.050 -0.000 0.000 1.015 55 N CB -0.085 38.404 38.487 0.002 0.000 1.343 55 N HN 0.707 nan 8.380 nan 0.000 0.504 56 G N 0.195 108.994 108.800 -0.003 0.000 2.562 56 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.250 56 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.250 56 G C 0.880 175.773 174.900 -0.012 0.000 1.269 56 G CA -0.067 45.029 45.100 -0.007 0.000 0.919 56 G HN 0.421 nan 8.290 nan 0.000 0.574 57 c N 1.009 119.596 118.600 -0.022 0.000 2.539 57 c HA 0.192 4.762 4.570 -0.000 0.000 0.268 57 c C 3.003 177.079 174.090 -0.023 0.000 1.395 57 c CA 1.425 57.727 56.329 -0.046 0.000 1.757 57 c CB -1.150 41.309 42.510 -0.084 0.000 1.851 57 c HN 0.538 nan 8.230 nan 0.000 0.545 58 M N 0.929 120.536 119.600 0.011 0.000 2.254 58 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 58 M C 2.125 178.466 176.300 0.068 0.000 1.066 58 M CA 1.303 56.630 55.300 0.045 0.000 1.123 58 M CB -1.336 31.288 32.600 0.041 0.000 1.388 58 M HN 0.337 nan 8.290 nan 0.000 0.425 59 S N 0.179 115.910 115.700 0.051 0.000 2.547 59 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 59 S C 1.753 176.432 174.600 0.132 0.000 0.980 59 S CA 1.366 59.604 58.200 0.063 0.000 0.941 59 S CB -0.977 62.239 63.200 0.026 0.000 0.763 59 S HN 0.657 nan 8.310 nan 0.000 0.532 60 T N -0.842 113.794 114.554 0.136 0.000 3.118 60 T HA 0.430 4.780 4.350 -0.000 0.000 0.260 60 T C 1.280 176.176 174.700 0.326 0.000 1.139 60 T CA 0.426 62.645 62.100 0.198 0.000 1.085 60 T CB -0.638 68.267 68.868 0.061 0.000 0.934 60 T HN 0.714 nan 8.240 nan 0.000 0.518 61 G N 1.287 110.282 108.800 0.325 0.000 2.593 61 G HA2 0.185 4.145 3.960 -0.000 0.000 0.237 61 G HA3 0.185 4.145 3.960 -0.000 0.000 0.237 61 G C 0.125 175.185 174.900 0.266 0.000 1.312 61 G CA -0.266 45.024 45.100 0.316 0.000 0.896 61 G HN 1.139 nan 8.290 nan 0.000 0.574 62 A N -1.225 121.641 122.820 0.076 0.000 2.336 62 A HA 0.762 5.082 4.320 -0.000 0.000 0.291 62 A C 0.474 177.918 177.584 -0.233 0.000 1.266 62 A CA 0.268 52.241 52.037 -0.106 0.000 0.891 62 A CB 0.061 18.935 19.000 -0.210 0.000 1.366 62 A HN 1.038 nan 8.150 nan 0.000 0.507 63 H N -0.963 117.795 119.070 -0.521 0.000 2.848 63 H HA 0.127 4.683 4.556 0.000 0.000 0.341 63 H C -0.518 174.628 175.328 -0.302 0.000 1.060 63 H CA -0.315 55.435 56.048 -0.498 0.000 1.444 63 H CB 0.322 29.859 29.762 -0.374 0.000 1.446 63 H HN 0.481 nan 8.280 nan 0.000 0.583 64 F N 3.486 123.339 119.950 -0.162 0.000 2.593 64 F HA -0.089 4.438 4.527 -0.000 0.000 0.393 64 F C 0.274 175.999 175.800 -0.125 0.000 1.037 64 F CA -0.098 57.810 58.000 -0.152 0.000 1.195 64 F CB -0.080 38.863 39.000 -0.095 0.000 1.034 64 F HN 0.501 nan 8.300 nan 0.000 0.552 65 N N 7.642 125.999 118.700 -0.570 0.000 2.711 65 N HA 0.347 5.087 4.740 -0.000 0.000 0.263 65 N C -2.252 172.992 175.510 -0.443 0.000 1.667 65 N CA -1.594 51.183 53.050 -0.456 0.000 0.785 65 N CB 0.610 38.879 38.487 -0.362 0.000 1.231 65 N HN 0.184 nan 8.380 nan 0.000 0.503 66 P HA 0.046 nan 4.420 nan 0.000 0.219 66 P C 0.301 177.479 177.300 -0.203 0.000 1.150 66 P CA 0.957 63.819 63.100 -0.397 0.000 0.814 66 P CB 0.365 31.813 31.700 -0.421 0.000 0.787 67 N N -0.288 118.307 118.700 -0.175 0.000 2.314 67 N HA 0.042 4.782 4.740 -0.000 0.000 0.200 67 N C -0.161 175.313 175.510 -0.060 0.000 1.135 67 N CA 0.062 53.056 53.050 -0.092 0.000 0.835 67 N CB -0.240 38.203 38.487 -0.073 0.000 0.989 67 N HN 0.148 nan 8.380 nan 0.000 0.478 68 K N 0.774 121.133 120.400 -0.067 0.000 3.311 68 K HA -0.183 4.137 4.320 -0.000 0.000 0.270 68 K C -0.299 176.304 176.600 0.006 0.000 0.927 68 K CA 0.527 56.794 56.287 -0.033 0.000 0.706 68 K CB -1.537 30.942 32.500 -0.034 0.000 1.418 68 K HN 0.311 nan 8.250 nan 0.000 0.459 69 L N -0.627 120.626 121.223 0.050 0.000 2.491 69 L HA 0.428 4.768 4.340 -0.000 0.000 0.264 69 L C 1.362 178.280 176.870 0.080 0.000 1.053 69 L CA -0.988 53.874 54.840 0.036 0.000 0.858 69 L CB 1.033 43.083 42.059 -0.015 0.000 1.519 69 L HN 0.249 nan 8.230 nan 0.000 0.508 70 T N -3.790 110.737 114.554 -0.045 0.000 2.881 70 T HA 0.260 4.610 4.350 -0.000 0.000 0.278 70 T C -0.246 174.159 174.700 -0.493 0.000 0.982 70 T CA -0.554 61.482 62.100 -0.107 0.000 0.989 70 T CB 1.005 69.842 68.868 -0.051 0.000 1.058 70 T HN 0.477 nan 8.240 nan 0.000 0.529 71 H N -0.685 118.030 119.070 -0.591 0.000 2.871 71 H HA 0.520 5.076 4.556 -0.000 0.000 0.355 71 H C 0.497 175.645 175.328 -0.301 0.000 1.092 71 H CA 1.630 57.317 56.048 -0.601 0.000 1.420 71 H CB -0.117 29.501 29.762 -0.241 0.000 1.400 71 H HN 1.075 nan 8.280 nan 0.000 0.604 72 G N 1.288 109.607 108.800 -0.802 0.000 2.663 72 G HA2 0.577 4.537 3.960 -0.000 0.000 0.299 72 G HA3 0.577 4.537 3.960 -0.000 0.000 0.299 72 G C -1.408 173.215 174.900 -0.462 0.000 1.372 72 G CA -0.381 44.435 45.100 -0.472 0.000 0.781 72 G HN 0.860 nan 8.290 nan 0.000 0.491 73 A N -0.306 122.384 122.820 -0.218 0.000 2.271 73 A HA 0.764 5.084 4.320 -0.000 0.000 0.288 73 A C -1.296 176.235 177.584 -0.088 0.000 1.094 73 A CA -1.121 50.846 52.037 -0.117 0.000 0.828 73 A CB 0.731 19.700 19.000 -0.052 0.000 1.091 73 A HN 0.324 nan 8.150 nan 0.000 0.493 74 P HA -0.079 nan 4.420 nan 0.000 0.218 74 P C 1.292 178.582 177.300 -0.018 0.000 1.148 74 P CA 1.894 64.987 63.100 -0.012 0.000 0.822 74 P CB 0.176 31.890 31.700 0.023 0.000 0.784 75 G N -1.728 107.061 108.800 -0.019 0.000 2.985 75 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.209 75 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.209 75 G C 0.218 175.102 174.900 -0.027 0.000 1.165 75 G CA -0.050 45.040 45.100 -0.016 0.000 0.776 75 G HN 0.178 nan 8.290 nan 0.000 0.541 76 D N -0.179 120.194 120.400 -0.044 0.000 2.360 76 D HA 0.240 4.880 4.640 -0.000 0.000 0.242 76 D C 1.213 177.483 176.300 -0.050 0.000 1.184 76 D CA -0.211 53.757 54.000 -0.053 0.000 0.930 76 D CB 1.179 41.931 40.800 -0.081 0.000 1.161 76 D HN -0.015 nan 8.370 nan 0.000 0.447 77 E N -0.062 120.109 120.200 -0.047 0.000 2.075 77 E HA 0.131 4.481 4.350 -0.000 0.000 0.190 77 E C 0.165 176.733 176.600 -0.053 0.000 0.969 77 E CA 0.481 56.856 56.400 -0.041 0.000 0.815 77 E CB 0.153 29.833 29.700 -0.033 0.000 0.776 77 E HN 0.398 nan 8.360 nan 0.000 0.457 78 I N 2.862 123.392 120.570 -0.066 0.000 2.291 78 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 78 I C -0.409 175.626 176.117 -0.138 0.000 1.064 78 I CA -0.221 61.029 61.300 -0.085 0.000 1.269 78 I CB 0.292 38.247 38.000 -0.074 0.000 1.418 78 I HN 0.047 nan 8.210 nan 0.000 0.485 79 R N 3.001 123.410 120.500 -0.151 0.000 2.687 79 R HA 0.427 4.767 4.340 -0.000 0.000 0.265 79 R C -1.359 174.853 176.300 -0.146 0.000 1.048 79 R CA -1.047 54.915 56.100 -0.229 0.000 0.884 79 R CB 0.874 31.067 30.300 -0.178 0.000 1.258 79 R HN 0.396 nan 8.270 nan 0.000 0.469 80 H N 0.246 119.275 119.070 -0.070 0.000 2.690 80 H HA 0.247 4.803 4.556 -0.000 0.000 0.365 80 H C 1.127 176.414 175.328 -0.068 0.000 1.142 80 H CA 0.143 56.153 56.048 -0.064 0.000 1.417 80 H CB 1.500 31.270 29.762 0.013 0.000 1.446 80 H HN 0.812 nan 8.280 nan 0.000 0.599 81 A N 2.643 125.474 122.820 0.019 0.000 2.019 81 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 81 A C 2.336 179.998 177.584 0.129 0.000 1.164 81 A CA 1.578 53.627 52.037 0.020 0.000 0.644 81 A CB -0.770 18.176 19.000 -0.091 0.000 0.805 81 A HN 0.869 nan 8.150 nan 0.000 0.449 82 G N -0.705 108.192 108.800 0.163 0.000 3.088 82 G HA2 0.187 4.147 3.960 -0.000 0.000 0.212 82 G HA3 0.187 4.147 3.960 -0.000 0.000 0.212 82 G C -0.473 174.471 174.900 0.073 0.000 1.173 82 G CA -0.020 45.166 45.100 0.143 0.000 0.779 82 G HN 0.328 nan 8.290 nan 0.000 0.540 83 D N 1.029 121.479 120.400 0.084 0.000 2.435 83 D HA 0.191 4.831 4.640 -0.000 0.000 0.230 83 D C 1.345 177.711 176.300 0.110 0.000 1.215 83 D CA -0.060 53.994 54.000 0.090 0.000 0.947 83 D CB 1.171 41.931 40.800 -0.067 0.000 1.048 83 D HN 0.137 nan 8.370 nan 0.000 0.512 84 L N 0.973 122.296 121.223 0.166 0.000 2.592 84 L HA 0.222 4.562 4.340 -0.000 0.000 0.227 84 L C 1.521 178.493 176.870 0.170 0.000 1.127 84 L CA 0.002 54.932 54.840 0.150 0.000 0.884 84 L CB -0.292 41.867 42.059 0.167 0.000 1.065 84 L HN 0.537 nan 8.230 nan 0.000 0.457 85 G N 0.607 109.519 108.800 0.187 0.000 2.481 85 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.230 85 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.230 85 G C -0.459 174.528 174.900 0.145 0.000 1.210 85 G CA -0.575 44.618 45.100 0.155 0.000 0.936 85 G HN 0.198 nan 8.290 nan 0.000 0.583 86 N N -0.203 118.565 118.700 0.114 0.000 2.384 86 N HA 0.680 5.420 4.740 -0.000 0.000 0.301 86 N C -1.051 174.501 175.510 0.070 0.000 1.133 86 N CA -0.409 52.701 53.050 0.100 0.000 0.853 86 N CB 1.915 40.450 38.487 0.079 0.000 1.241 86 N HN 0.404 nan 8.380 nan 0.000 0.502 87 I N 1.206 121.812 120.570 0.061 0.000 2.474 87 I HA 0.267 4.437 4.170 -0.000 0.000 0.294 87 I C -0.492 175.646 176.117 0.035 0.000 1.005 87 I CA -0.897 60.389 61.300 -0.024 0.000 1.113 87 I CB 1.780 39.686 38.000 -0.157 0.000 1.289 87 I HN 0.146 nan 8.210 nan 0.000 0.436 88 V N 6.470 126.387 119.914 0.005 0.000 2.383 88 V HA 0.683 4.803 4.120 -0.000 0.000 0.275 88 V C 0.334 176.445 176.094 0.028 0.000 1.036 88 V CA -0.794 61.527 62.300 0.036 0.000 0.889 88 V CB 1.076 32.910 31.823 0.017 0.000 0.985 88 V HN 0.826 nan 8.190 nan 0.000 0.459 89 A N 4.878 127.747 122.820 0.082 0.000 2.260 89 A HA 0.626 4.946 4.320 -0.000 0.000 0.308 89 A C 0.422 178.026 177.584 0.033 0.000 1.254 89 A CA -0.676 51.384 52.037 0.037 0.000 0.874 89 A CB 0.164 19.195 19.000 0.052 0.000 1.153 89 A HN 0.977 nan 8.150 nan 0.000 0.527 90 N N 2.254 120.957 118.700 0.006 0.000 2.285 90 N HA 0.281 5.021 4.740 -0.000 0.000 0.262 90 N C 1.060 176.576 175.510 0.010 0.000 1.299 90 N CA 0.257 53.311 53.050 0.006 0.000 0.930 90 N CB 0.184 38.668 38.487 -0.005 0.000 1.157 90 N HN 0.504 nan 8.380 nan 0.000 0.532 91 A N -1.345 121.480 122.820 0.007 0.000 2.125 91 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 91 A C 1.072 178.660 177.584 0.006 0.000 1.156 91 A CA 1.307 53.349 52.037 0.009 0.000 0.671 91 A CB -0.516 18.488 19.000 0.006 0.000 0.794 91 A HN 0.696 nan 8.150 nan 0.000 0.459 92 D N -1.491 118.909 120.400 -0.001 0.000 2.349 92 D HA 0.249 4.889 4.640 -0.000 0.000 0.214 92 D C 1.227 177.522 176.300 -0.009 0.000 1.063 92 D CA 1.017 55.014 54.000 -0.005 0.000 0.847 92 D CB 0.326 41.120 40.800 -0.009 0.000 0.933 92 D HN 0.554 nan 8.370 nan 0.000 0.513 93 G N 0.655 109.450 108.800 -0.007 0.000 2.130 93 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 93 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 93 G C 0.111 174.985 174.900 -0.043 0.000 0.999 93 G CA 0.011 45.101 45.100 -0.017 0.000 0.686 93 G HN 0.233 nan 8.290 nan 0.000 0.515 94 V N 0.363 120.254 119.914 -0.039 0.000 2.459 94 V HA 0.834 4.954 4.120 -0.000 0.000 0.295 94 V C 0.436 176.494 176.094 -0.061 0.000 1.029 94 V CA -0.195 62.073 62.300 -0.054 0.000 0.874 94 V CB 1.813 33.611 31.823 -0.042 0.000 0.985 94 V HN 1.244 nan 8.190 nan 0.000 0.438 95 A N 4.203 126.969 122.820 -0.090 0.000 2.285 95 A HA 0.754 5.074 4.320 -0.000 0.000 0.310 95 A C -0.396 177.120 177.584 -0.113 0.000 1.266 95 A CA -0.489 51.487 52.037 -0.101 0.000 0.832 95 A CB 0.556 19.472 19.000 -0.140 0.000 1.163 95 A HN 0.826 nan 8.150 nan 0.000 0.499 96 E N 1.000 121.148 120.200 -0.087 0.000 2.210 96 E HA 0.620 4.970 4.350 -0.000 0.000 0.266 96 E C -1.506 175.045 176.600 -0.081 0.000 0.883 96 E CA -0.502 55.847 56.400 -0.085 0.000 0.761 96 E CB 2.387 32.052 29.700 -0.058 0.000 1.156 96 E HN 0.540 nan 8.360 nan 0.000 0.412 97 V N 2.241 122.100 119.914 -0.093 0.000 3.234 97 V HA 0.360 4.479 4.120 -0.000 0.000 0.280 97 V C -1.659 174.396 176.094 -0.064 0.000 1.580 97 V CA -0.368 61.888 62.300 -0.073 0.000 1.032 97 V CB 2.629 34.403 31.823 -0.081 0.000 1.203 97 V HN 0.674 nan 8.190 nan 0.000 0.459 98 T N 6.131 120.664 114.554 -0.035 0.000 2.792 98 T HA 0.722 5.072 4.350 -0.000 0.000 0.280 98 T C -0.624 174.077 174.700 0.001 0.000 0.990 98 T CA -0.239 61.852 62.100 -0.015 0.000 0.960 98 T CB 0.979 69.843 68.868 -0.008 0.000 0.939 98 T HN 0.573 nan 8.240 nan 0.000 0.439 99 L N 2.453 123.690 121.223 0.022 0.000 2.322 99 L HA 0.870 5.210 4.340 -0.000 0.000 0.269 99 L C -0.617 176.280 176.870 0.045 0.000 1.012 99 L CA -1.280 53.586 54.840 0.043 0.000 0.815 99 L CB 1.761 43.869 42.059 0.082 0.000 1.295 99 L HN 0.272 nan 8.230 nan 0.000 0.438 100 V N 0.208 120.147 119.914 0.042 0.000 2.735 100 V HA 0.526 4.646 4.120 -0.000 0.000 0.310 100 V C -1.330 174.790 176.094 0.043 0.000 1.061 100 V CA -0.388 61.935 62.300 0.039 0.000 0.913 100 V CB 2.215 34.054 31.823 0.027 0.000 1.005 100 V HN 0.783 nan 8.190 nan 0.000 0.428 101 D N 1.722 122.148 120.400 0.044 0.000 2.753 101 D HA 0.417 5.057 4.640 -0.000 0.000 0.224 101 D C 0.342 176.666 176.300 0.040 0.000 1.213 101 D CA -0.457 53.569 54.000 0.045 0.000 0.833 101 D CB 1.904 42.739 40.800 0.058 0.000 1.607 101 D HN 0.316 nan 8.370 nan 0.000 0.463 102 N N 0.408 119.129 118.700 0.035 0.000 2.395 102 N HA -0.008 4.732 4.740 -0.000 0.000 0.175 102 N C 0.471 176.007 175.510 0.042 0.000 1.029 102 N CA 0.730 53.799 53.050 0.032 0.000 0.897 102 N CB 0.330 38.830 38.487 0.022 0.000 0.991 102 N HN 0.504 nan 8.380 nan 0.000 0.441 103 Q N 0.382 120.214 119.800 0.053 0.000 2.247 103 Q HA 0.238 4.578 4.340 -0.000 0.000 0.204 103 Q C 0.194 176.269 176.000 0.126 0.000 0.872 103 Q CA 0.086 55.930 55.803 0.070 0.000 0.951 103 Q CB 0.539 29.306 28.738 0.048 0.000 1.099 103 Q HN 0.406 nan 8.270 nan 0.000 0.501 104 I N -2.370 118.264 120.570 0.107 0.000 2.905 104 I HA 0.462 4.632 4.170 -0.000 0.000 0.297 104 I C -2.828 173.328 176.117 0.065 0.000 1.358 104 I CA -2.579 58.788 61.300 0.112 0.000 0.975 104 I CB 0.531 38.581 38.000 0.084 0.000 1.857 104 I HN -0.273 nan 8.210 nan 0.000 0.612 105 P HA 0.190 nan 4.420 nan 0.000 0.272 105 P C 0.407 177.719 177.300 0.021 0.000 1.240 105 P CA -0.149 62.978 63.100 0.044 0.000 0.791 105 P CB 1.098 32.830 31.700 0.052 0.000 0.978 106 L N -0.647 120.584 121.223 0.014 0.000 2.640 106 L HA 0.198 4.538 4.340 -0.000 0.000 0.230 106 L C 0.624 177.496 176.870 0.003 0.000 1.123 106 L CA 0.301 55.141 54.840 0.001 0.000 0.900 106 L CB -0.377 41.683 42.059 0.002 0.000 1.146 106 L HN 0.491 nan 8.230 nan 0.000 0.484 107 T N -3.141 111.420 114.554 0.012 0.000 2.812 107 T HA 0.775 5.125 4.350 -0.000 0.000 0.294 107 T C 0.137 174.852 174.700 0.024 0.000 1.159 107 T CA -0.247 61.862 62.100 0.014 0.000 1.008 107 T CB 2.270 71.146 68.868 0.014 0.000 1.289 107 T HN 0.190 nan 8.240 nan 0.000 0.514 108 G N 1.044 109.859 108.800 0.024 0.000 2.725 108 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.220 108 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.220 108 G C -2.195 172.730 174.900 0.041 0.000 1.357 108 G CA -0.207 44.912 45.100 0.031 0.000 0.866 108 G HN 0.768 nan 8.290 nan 0.000 0.548 109 P HA 0.057 nan 4.420 nan 0.000 0.219 109 P C 1.137 178.500 177.300 0.105 0.000 1.150 109 P CA 1.208 64.346 63.100 0.063 0.000 0.814 109 P CB 0.012 31.743 31.700 0.052 0.000 0.787 110 N N -0.850 117.924 118.700 0.123 0.000 2.322 110 N HA 0.039 4.779 4.740 -0.000 0.000 0.216 110 N C 0.071 175.695 175.510 0.189 0.000 1.144 110 N CA 0.121 53.313 53.050 0.235 0.000 0.830 110 N CB -0.526 38.085 38.487 0.207 0.000 1.034 110 N HN 0.010 nan 8.380 nan 0.000 0.484 111 S N 0.139 115.881 115.700 0.070 0.000 2.560 111 S HA 0.056 4.526 4.470 -0.000 0.000 0.284 111 S C 1.396 175.916 174.600 -0.134 0.000 1.327 111 S CA -0.422 57.772 58.200 -0.009 0.000 1.055 111 S CB 0.622 63.816 63.200 -0.010 0.000 0.868 111 S HN 0.191 nan 8.310 nan 0.000 0.506 112 V N 3.408 123.222 119.914 -0.167 0.000 3.621 112 V HA 0.373 4.493 4.120 -0.000 0.000 0.285 112 V C 0.341 176.324 176.094 -0.186 0.000 1.346 112 V CA -0.239 61.882 62.300 -0.298 0.000 1.104 112 V CB -0.246 31.422 31.823 -0.259 0.000 0.913 112 V HN 0.567 nan 8.190 nan 0.000 0.432 113 V N 2.923 122.770 119.914 -0.111 0.000 2.540 113 V HA 0.530 4.650 4.120 -0.000 0.000 0.297 113 V C 1.673 177.722 176.094 -0.075 0.000 1.024 113 V CA 1.391 63.649 62.300 -0.071 0.000 1.105 113 V CB -0.288 31.511 31.823 -0.039 0.000 0.938 113 V HN 0.932 nan 8.190 nan 0.000 0.482 114 G N 4.261 113.026 108.800 -0.059 0.000 2.176 114 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.232 114 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.232 114 G C 0.375 175.248 174.900 -0.045 0.000 0.986 114 G CA 0.174 45.251 45.100 -0.038 0.000 0.643 114 G HN 0.609 nan 8.290 nan 0.000 0.522 115 R N 0.069 120.509 120.500 -0.100 0.000 2.603 115 R HA 0.839 5.179 4.340 -0.000 0.000 0.225 115 R C 0.217 176.475 176.300 -0.069 0.000 1.300 115 R CA -0.044 55.987 56.100 -0.114 0.000 1.075 115 R CB 0.750 30.881 30.300 -0.283 0.000 1.663 115 R HN 0.611 nan 8.270 nan 0.000 0.546 116 A N 0.699 123.489 122.820 -0.050 0.000 2.380 116 A HA 0.616 4.936 4.320 -0.000 0.000 0.315 116 A C -1.023 176.528 177.584 -0.056 0.000 1.101 116 A CA -0.707 51.307 52.037 -0.038 0.000 0.771 116 A CB 1.104 20.091 19.000 -0.022 0.000 1.287 116 A HN 0.446 nan 8.150 nan 0.000 0.436 117 L N 1.643 122.815 121.223 -0.085 0.000 2.307 117 L HA 0.633 4.973 4.340 -0.000 0.000 0.284 117 L C -0.941 175.827 176.870 -0.170 0.000 1.023 117 L CA -0.768 53.978 54.840 -0.157 0.000 0.810 117 L CB 1.862 43.843 42.059 -0.131 0.000 1.231 117 L HN 0.456 nan 8.230 nan 0.000 0.423 118 V N 3.766 123.532 119.914 -0.247 0.000 2.656 118 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 118 V C -0.475 175.488 176.094 -0.218 0.000 1.051 118 V CA -0.771 61.347 62.300 -0.304 0.000 0.893 118 V CB 2.484 33.938 31.823 -0.616 0.000 0.999 118 V HN 0.436 nan 8.190 nan 0.000 0.426 119 V N 4.794 124.630 119.914 -0.129 0.000 2.398 119 V HA 0.571 4.691 4.120 -0.000 0.000 0.286 119 V C -0.284 175.743 176.094 -0.113 0.000 1.026 119 V CA -0.131 62.193 62.300 0.040 0.000 0.868 119 V CB 1.152 33.048 31.823 0.122 0.000 0.982 119 V HN 0.920 nan 8.190 nan 0.000 0.443 120 H N 3.787 122.949 119.070 0.153 0.000 2.585 120 H HA 0.341 4.897 4.556 -0.000 0.000 0.338 120 H C 0.542 176.017 175.328 0.245 0.000 1.295 120 H CA -0.041 56.111 56.048 0.174 0.000 1.356 120 H CB 1.868 31.750 29.762 0.201 0.000 1.736 120 H HN 0.804 nan 8.280 nan 0.000 0.629 121 E N 0.573 120.979 120.200 0.343 0.000 2.250 121 E HA 0.047 4.397 4.350 -0.000 0.000 0.192 121 E C -0.215 176.479 176.600 0.158 0.000 0.986 121 E CA 0.376 56.937 56.400 0.268 0.000 0.849 121 E CB 0.461 30.263 29.700 0.169 0.000 0.797 121 E HN 0.348 nan 8.360 nan 0.000 0.482 122 L N 0.564 121.846 121.223 0.100 0.000 2.257 122 L HA 0.378 4.718 4.340 -0.000 0.000 0.257 122 L C 0.049 176.893 176.870 -0.044 0.000 1.033 122 L CA -1.136 53.683 54.840 -0.035 0.000 0.835 122 L CB 1.464 43.522 42.059 -0.002 0.000 1.398 122 L HN -0.043 nan 8.230 nan 0.000 0.429 123 E N 1.030 121.185 120.200 -0.074 0.000 2.384 123 E HA -0.047 4.303 4.350 -0.000 0.000 0.266 123 E C -1.056 175.569 176.600 0.042 0.000 1.012 123 E CA -0.409 55.977 56.400 -0.023 0.000 0.901 123 E CB 0.834 30.518 29.700 -0.028 0.000 0.967 123 E HN 0.427 nan 8.360 nan 0.000 0.435 124 D N 3.046 123.506 120.400 0.101 0.000 2.308 124 D HA -0.033 4.607 4.640 -0.000 0.000 0.251 124 D C 0.138 176.522 176.300 0.140 0.000 1.127 124 D CA -0.408 53.696 54.000 0.173 0.000 0.876 124 D CB 1.096 42.094 40.800 0.330 0.000 1.176 124 D HN 0.507 nan 8.370 nan 0.000 0.446 125 D N 2.986 123.459 120.400 0.123 0.000 2.339 125 D HA -0.032 4.608 4.640 -0.000 0.000 0.217 125 D C 1.000 177.371 176.300 0.119 0.000 1.050 125 D CA -0.254 53.803 54.000 0.096 0.000 0.856 125 D CB -0.206 40.630 40.800 0.059 0.000 0.922 125 D HN 0.286 nan 8.370 nan 0.000 0.518 126 L N -0.996 120.344 121.223 0.194 0.000 4.696 126 L HA -0.148 4.192 4.340 -0.000 0.000 0.425 126 L C 1.640 178.528 176.870 0.030 0.000 1.115 126 L CA 0.960 55.846 54.840 0.077 0.000 0.996 126 L CB -1.791 40.287 42.059 0.032 0.000 2.077 126 L HN 0.482 nan 8.230 nan 0.000 0.792 127 G N -2.095 106.798 108.800 0.155 0.000 2.317 127 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.227 127 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.227 127 G C 0.803 175.736 174.900 0.054 0.000 1.042 127 G CA 0.165 45.322 45.100 0.094 0.000 0.623 127 G HN 0.297 nan 8.290 nan 0.000 0.509 128 K N 1.802 122.227 120.400 0.041 0.000 2.546 128 K HA 0.274 4.594 4.320 -0.000 0.000 0.198 128 K C 1.843 178.466 176.600 0.039 0.000 1.028 128 K CA 0.730 57.034 56.287 0.029 0.000 1.150 128 K CB 0.106 32.617 32.500 0.018 0.000 0.876 128 K HN 0.519 nan 8.250 nan 0.000 0.508 129 G N 0.739 109.572 108.800 0.055 0.000 2.939 129 G HA2 0.099 4.059 3.960 -0.000 0.000 0.210 129 G HA3 0.099 4.059 3.960 -0.000 0.000 0.210 129 G C 0.916 175.861 174.900 0.076 0.000 1.160 129 G CA 0.093 45.232 45.100 0.065 0.000 0.770 129 G HN 0.366 nan 8.290 nan 0.000 0.543 130 G N 0.089 108.928 108.800 0.065 0.000 2.395 130 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.300 130 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.300 130 G C 0.039 174.986 174.900 0.078 0.000 0.998 130 G CA 0.949 46.082 45.100 0.054 0.000 1.046 130 G HN 0.902 nan 8.290 nan 0.000 0.513 131 H N -1.817 117.252 119.070 -0.001 0.000 2.651 131 H HA 0.542 5.098 4.556 -0.000 0.000 0.353 131 H C 1.302 176.623 175.328 -0.011 0.000 1.178 131 H CA -0.205 55.840 56.048 -0.006 0.000 1.224 131 H CB 1.180 30.938 29.762 -0.007 0.000 1.702 131 H HN 0.096 nan 8.280 nan 0.000 0.550 132 E N 1.963 122.352 120.200 0.316 0.000 2.118 132 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 132 E C 1.210 177.910 176.600 0.168 0.000 0.992 132 E CA 1.242 57.766 56.400 0.207 0.000 0.804 132 E CB 0.089 29.871 29.700 0.136 0.000 0.741 132 E HN 0.683 nan 8.360 nan 0.000 0.458 133 L N 0.230 121.563 121.223 0.183 0.000 2.395 133 L HA -0.020 4.320 4.340 -0.000 0.000 0.218 133 L C 2.439 179.241 176.870 -0.113 0.000 1.130 133 L CA 0.105 54.899 54.840 -0.077 0.000 0.826 133 L CB -0.021 41.874 42.059 -0.272 0.000 0.941 133 L HN 0.062 nan 8.230 nan 0.000 0.451 134 S N 0.331 116.013 115.700 -0.030 0.000 2.402 134 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 134 S C 1.270 175.882 174.600 0.020 0.000 1.030 134 S CA 1.130 59.329 58.200 -0.000 0.000 1.003 134 S CB -0.139 63.100 63.200 0.066 0.000 0.813 134 S HN 0.328 nan 8.310 nan 0.000 0.477 135 L N 1.628 122.859 121.223 0.012 0.000 3.047 135 L HA 0.314 4.654 4.340 -0.000 0.000 0.242 135 L C 0.632 177.511 176.870 0.015 0.000 1.315 135 L CA -0.038 54.818 54.840 0.028 0.000 1.042 135 L CB 0.086 42.157 42.059 0.021 0.000 1.420 135 L HN 0.320 nan 8.230 nan 0.000 0.517 136 T N -6.656 107.871 114.554 -0.045 0.000 3.669 136 T HA -0.026 4.324 4.350 -0.000 0.000 0.294 136 T C 0.772 175.273 174.700 -0.332 0.000 0.884 136 T CA 0.517 62.564 62.100 -0.089 0.000 0.815 136 T CB 0.193 69.006 68.868 -0.092 0.000 1.215 136 T HN 0.255 nan 8.240 nan 0.000 0.815 137 T N -2.683 111.563 114.554 -0.514 0.000 3.523 137 T HA 0.440 4.790 4.350 -0.000 0.000 0.288 137 T C 1.867 176.010 174.700 -0.928 0.000 0.849 137 T CA 1.161 62.797 62.100 -0.773 0.000 0.961 137 T CB -0.166 68.416 68.868 -0.477 0.000 1.179 137 T HN 1.692 nan 8.240 nan 0.000 0.598 138 G N 2.450 110.830 108.800 -0.700 0.000 2.179 138 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 138 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 138 G C 0.208 174.998 174.900 -0.184 0.000 0.990 138 G CA 0.454 45.328 45.100 -0.376 0.000 0.646 138 G HN 1.362 nan 8.290 nan 0.000 0.517 139 N N -1.210 117.340 118.700 -0.250 0.000 2.738 139 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 139 N C 1.182 176.615 175.510 -0.128 0.000 1.047 139 N CA 0.895 53.802 53.050 -0.239 0.000 0.707 139 N CB -1.098 37.191 38.487 -0.330 0.000 0.937 139 N HN 1.526 nan 8.380 nan 0.000 0.545 140 A N 0.520 123.276 122.820 -0.106 0.000 2.275 140 A HA 0.512 4.832 4.320 -0.000 0.000 0.212 140 A C 1.427 179.035 177.584 0.041 0.000 1.201 140 A CA 1.424 53.450 52.037 -0.018 0.000 0.843 140 A CB -0.075 18.922 19.000 -0.004 0.000 0.873 140 A HN 1.253 nan 8.150 nan 0.000 0.492 141 G N -1.217 107.590 108.800 0.012 0.000 2.632 141 G HA2 0.206 4.166 3.960 -0.000 0.000 0.224 141 G HA3 0.206 4.166 3.960 -0.000 0.000 0.224 141 G C 0.585 175.585 174.900 0.166 0.000 1.341 141 G CA -0.298 44.843 45.100 0.069 0.000 0.880 141 G HN 1.445 nan 8.290 nan 0.000 0.566 142 G N -0.672 108.220 108.800 0.153 0.000 2.699 142 G HA2 0.480 4.440 3.960 -0.000 0.000 0.246 142 G HA3 0.480 4.440 3.960 -0.000 0.000 0.246 142 G C 0.221 175.246 174.900 0.208 0.000 1.219 142 G CA 0.096 45.291 45.100 0.160 0.000 0.866 142 G HN 0.754 nan 8.290 nan 0.000 0.572 143 R N 0.465 121.025 120.500 0.100 0.000 2.265 143 R HA 0.314 4.654 4.340 -0.000 0.000 0.328 143 R C 0.965 177.234 176.300 -0.053 0.000 0.969 143 R CA -0.548 55.522 56.100 -0.050 0.000 0.832 143 R CB 1.455 31.691 30.300 -0.106 0.000 1.139 143 R HN 0.396 nan 8.270 nan 0.000 0.457 144 L N 1.430 122.614 121.223 -0.065 0.000 2.162 144 L HA 0.250 4.590 4.340 -0.000 0.000 0.205 144 L C 0.654 177.491 176.870 -0.056 0.000 1.086 144 L CA 0.576 55.396 54.840 -0.033 0.000 0.778 144 L CB 0.175 42.224 42.059 -0.015 0.000 0.928 144 L HN 0.675 nan 8.230 nan 0.000 0.446 145 A N -1.238 121.529 122.820 -0.088 0.000 2.599 145 A HA 0.569 4.889 4.320 -0.000 0.000 0.294 145 A C -1.238 176.286 177.584 -0.100 0.000 1.055 145 A CA -0.651 51.341 52.037 -0.074 0.000 0.683 145 A CB 0.889 19.860 19.000 -0.049 0.000 1.278 145 A HN 0.205 nan 8.150 nan 0.000 0.412 146 c N -0.629 117.922 118.600 -0.082 0.000 3.318 146 c HA 1.066 5.636 4.570 -0.000 0.000 0.322 146 c C 0.154 174.214 174.090 -0.050 0.000 1.398 146 c CA -0.142 56.133 56.329 -0.089 0.000 1.339 146 c CB 1.246 43.675 42.510 -0.135 0.000 1.668 146 c HN 2.381 nan 8.230 nan 0.000 0.462 147 G N -0.045 108.730 108.800 -0.042 0.000 2.718 147 G HA2 0.626 4.586 3.960 -0.000 0.000 0.295 147 G HA3 0.626 4.586 3.960 -0.000 0.000 0.295 147 G C -1.415 173.470 174.900 -0.025 0.000 1.421 147 G CA -0.541 44.544 45.100 -0.025 0.000 0.902 147 G HN 1.212 nan 8.290 nan 0.000 0.501 148 V N 0.862 120.765 119.914 -0.018 0.000 2.555 148 V HA 0.192 4.312 4.120 -0.000 0.000 0.286 148 V C 0.712 176.795 176.094 -0.019 0.000 1.044 148 V CA -0.541 61.748 62.300 -0.017 0.000 1.026 148 V CB 1.472 33.289 31.823 -0.010 0.000 0.981 148 V HN 0.498 nan 8.190 nan 0.000 0.480 149 V N 5.321 125.217 119.914 -0.029 0.000 2.397 149 V HA 0.400 4.520 4.120 -0.000 0.000 0.262 149 V C 0.981 177.061 176.094 -0.023 0.000 1.047 149 V CA 0.512 62.796 62.300 -0.028 0.000 1.003 149 V CB 0.305 32.100 31.823 -0.048 0.000 1.037 149 V HN 1.039 nan 8.190 nan 0.000 0.480 150 G N 4.547 113.339 108.800 -0.013 0.000 2.471 150 G HA2 0.676 4.636 3.960 -0.000 0.000 0.332 150 G HA3 0.676 4.636 3.960 -0.000 0.000 0.332 150 G C -0.662 174.233 174.900 -0.008 0.000 1.176 150 G CA -1.012 44.082 45.100 -0.011 0.000 0.949 150 G HN 0.578 nan 8.290 nan 0.000 0.488 151 L N 0.764 121.983 121.223 -0.007 0.000 2.397 151 L HA 0.442 4.782 4.340 -0.000 0.000 0.271 151 L C 0.688 177.556 176.870 -0.002 0.000 1.148 151 L CA -0.242 54.595 54.840 -0.005 0.000 0.825 151 L CB 1.002 43.059 42.059 -0.004 0.000 1.117 151 L HN 0.631 nan 8.230 nan 0.000 0.456 152 T N -0.408 114.145 114.554 -0.001 0.000 2.887 152 T HA 0.676 5.026 4.350 -0.000 0.000 0.292 152 T C -2.473 172.227 174.700 0.000 0.000 1.087 152 T CA -1.404 60.696 62.100 -0.000 0.000 1.009 152 T CB 1.564 70.432 68.868 0.001 0.000 1.203 152 T HN 0.309 nan 8.240 nan 0.000 0.518 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.001 0.000 0.800 153 P CB 0.000 31.700 31.700 0.000 0.000 0.726