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_V 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 0.000 177.587 177.584 0.005 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 0.005 0.000 0.831 2 T N 2.941 117.497 114.554 0.005 0.000 2.806 2 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 2 T C -0.087 174.616 174.700 0.005 0.000 0.966 2 T CA -0.130 61.973 62.100 0.005 0.000 1.060 2 T CB 0.629 69.500 68.868 0.005 0.000 0.927 2 T HN 0.431 nan 8.240 nan 0.000 0.485 3 K N 3.530 123.933 120.400 0.005 0.000 2.164 3 K HA 0.603 4.923 4.320 -0.000 0.000 0.258 3 K C -0.583 176.020 176.600 0.004 0.000 0.951 3 K CA -0.895 55.394 56.287 0.004 0.000 0.844 3 K CB 2.168 34.670 32.500 0.004 0.000 1.099 3 K HN 0.430 nan 8.250 nan 0.000 0.435 4 K N 0.559 120.961 120.400 0.003 0.000 2.422 4 K HA 0.698 5.018 4.320 -0.000 0.000 0.251 4 K C -1.291 175.310 176.600 0.001 0.000 0.933 4 K CA -0.717 55.572 56.287 0.003 0.000 0.798 4 K CB 2.400 34.902 32.500 0.004 0.000 1.238 4 K HN 0.815 nan 8.250 nan 0.000 0.428 5 A N 1.278 124.099 122.820 0.003 0.000 2.566 5 A HA 0.835 5.155 4.320 -0.000 0.000 0.292 5 A C -1.708 175.879 177.584 0.005 0.000 1.112 5 A CA -0.698 51.339 52.037 0.000 0.000 0.707 5 A CB 1.954 20.950 19.000 -0.006 0.000 1.302 5 A HN 0.416 nan 8.150 nan 0.000 0.409 6 V N -0.893 119.023 119.914 0.003 0.000 3.114 6 V HA 0.905 5.025 4.120 -0.000 0.000 0.308 6 V C -0.997 175.101 176.094 0.007 0.000 1.168 6 V CA 0.141 62.446 62.300 0.008 0.000 1.015 6 V CB 2.119 33.945 31.823 0.005 0.000 1.050 6 V HN 2.233 nan 8.190 nan 0.000 0.433 7 A N 3.804 126.633 122.820 0.015 0.000 2.408 7 A HA 0.787 5.107 4.320 -0.000 0.000 0.295 7 A C -1.454 176.139 177.584 0.015 0.000 1.040 7 A CA -0.442 51.603 52.037 0.013 0.000 0.707 7 A CB 1.886 20.898 19.000 0.021 0.000 1.235 7 A HN 1.061 nan 8.150 nan 0.000 0.418 8 V N 3.645 123.562 119.914 0.005 0.000 2.333 8 V HA 0.298 4.418 4.120 -0.000 0.000 0.274 8 V C -0.586 175.508 176.094 -0.000 0.000 1.028 8 V CA -0.385 61.916 62.300 0.002 0.000 0.851 8 V CB 0.831 32.652 31.823 -0.003 0.000 1.000 8 V HN 0.710 nan 8.190 nan 0.000 0.456 9 L N 6.837 128.062 121.223 0.003 0.000 2.290 9 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 9 L C 0.296 177.157 176.870 -0.014 0.000 1.078 9 L CA 0.495 55.334 54.840 -0.002 0.000 0.815 9 L CB 0.566 42.634 42.059 0.015 0.000 1.162 9 L HN 0.591 nan 8.230 nan 0.000 0.435 10 K N 1.377 121.764 120.400 -0.021 0.000 2.495 10 K HA 0.915 5.235 4.320 -0.000 0.000 0.268 10 K C -0.468 176.116 176.600 -0.027 0.000 1.008 10 K CA -0.981 55.293 56.287 -0.022 0.000 0.882 10 K CB 2.785 35.274 32.500 -0.018 0.000 1.443 10 K HN 0.685 nan 8.250 nan 0.000 0.447 11 G N 0.161 108.946 108.800 -0.024 0.000 2.427 11 G HA2 0.079 4.039 3.960 -0.000 0.000 0.306 11 G HA3 0.079 4.039 3.960 -0.000 0.000 0.306 11 G C -1.416 173.474 174.900 -0.017 0.000 1.280 11 G CA -0.710 44.375 45.100 -0.025 0.000 0.837 11 G HN 0.408 nan 8.290 nan 0.000 0.482 12 N N 1.359 120.051 118.700 -0.013 0.000 3.254 12 N HA 0.397 5.137 4.740 -0.000 0.000 0.308 12 N C 0.301 175.809 175.510 -0.004 0.000 1.281 12 N CA 0.674 53.720 53.050 -0.007 0.000 1.212 12 N CB 0.017 38.503 38.487 -0.003 0.000 1.478 12 N HN 0.848 nan 8.380 nan 0.000 0.548 13 S N -0.885 114.811 115.700 -0.007 0.000 3.178 13 S HA 0.265 4.735 4.470 -0.000 0.000 0.300 13 S C -0.298 174.296 174.600 -0.009 0.000 1.242 13 S CA -0.736 57.462 58.200 -0.005 0.000 1.291 13 S CB 0.901 64.100 63.200 -0.002 0.000 1.484 13 S HN 0.070 nan 8.310 nan 0.000 0.468 14 N N 0.306 119.000 118.700 -0.011 0.000 2.275 14 N HA 0.361 5.100 4.740 -0.000 0.000 0.236 14 N C -0.878 174.617 175.510 -0.025 0.000 1.154 14 N CA 0.134 53.175 53.050 -0.015 0.000 0.866 14 N CB 0.941 39.421 38.487 -0.011 0.000 1.093 14 N HN 0.430 nan 8.380 nan 0.000 0.515 15 V N 1.037 120.933 119.914 -0.031 0.000 2.383 15 V HA 0.319 4.439 4.120 -0.000 0.000 0.275 15 V C 0.274 176.345 176.094 -0.039 0.000 1.036 15 V CA -0.279 61.993 62.300 -0.045 0.000 0.889 15 V CB 1.590 33.379 31.823 -0.057 0.000 0.985 15 V HN 0.069 nan 8.190 nan 0.000 0.459 16 E N 2.063 122.239 120.200 -0.040 0.000 2.416 16 E HA 0.849 5.199 4.350 -0.000 0.000 0.273 16 E C -0.161 176.418 176.600 -0.036 0.000 0.935 16 E CA -0.572 55.809 56.400 -0.032 0.000 0.784 16 E CB 2.672 32.357 29.700 -0.026 0.000 1.301 16 E HN 0.887 nan 8.360 nan 0.000 0.454 17 G N -0.326 108.459 108.800 -0.026 0.000 2.451 17 G HA2 0.467 4.427 3.960 -0.000 0.000 0.292 17 G HA3 0.467 4.427 3.960 -0.000 0.000 0.292 17 G C -1.806 173.086 174.900 -0.012 0.000 1.427 17 G CA -0.500 44.584 45.100 -0.027 0.000 0.792 17 G HN 0.332 nan 8.290 nan 0.000 0.498 18 V N -0.420 119.486 119.914 -0.013 0.000 2.760 18 V HA 0.753 4.873 4.120 -0.000 0.000 0.309 18 V C -0.541 175.558 176.094 0.008 0.000 1.077 18 V CA -0.705 61.595 62.300 -0.000 0.000 0.910 18 V CB 1.876 33.695 31.823 -0.007 0.000 1.008 18 V HN 0.780 nan 8.190 nan 0.000 0.424 19 V N 2.928 122.862 119.914 0.033 0.000 2.638 19 V HA 0.682 4.802 4.120 -0.000 0.000 0.306 19 V C -0.001 176.118 176.094 0.043 0.000 1.052 19 V CA -0.469 61.864 62.300 0.055 0.000 0.885 19 V CB 2.360 34.269 31.823 0.142 0.000 0.999 19 V HN 1.030 nan 8.190 nan 0.000 0.424 20 T N 3.041 117.615 114.554 0.033 0.000 2.855 20 T HA 0.874 5.224 4.350 -0.000 0.000 0.281 20 T C -0.982 173.737 174.700 0.033 0.000 1.007 20 T CA -0.632 61.483 62.100 0.026 0.000 1.009 20 T CB 1.541 70.417 68.868 0.013 0.000 0.983 20 T HN 0.232 nan 8.240 nan 0.000 0.455 21 L N 2.508 123.747 121.223 0.026 0.000 2.354 21 L HA 0.842 5.182 4.340 -0.000 0.000 0.269 21 L C 0.130 177.010 176.870 0.017 0.000 1.005 21 L CA -0.539 54.317 54.840 0.027 0.000 0.819 21 L CB 2.354 44.428 42.059 0.024 0.000 1.311 21 L HN 1.083 nan 8.230 nan 0.000 0.423 22 S N 1.235 116.945 115.700 0.018 0.000 2.541 22 S HA 0.892 5.361 4.470 -0.000 0.000 0.271 22 S C -1.234 173.374 174.600 0.015 0.000 1.133 22 S CA -0.758 57.450 58.200 0.013 0.000 0.876 22 S CB 2.117 65.323 63.200 0.011 0.000 1.105 22 S HN 0.720 nan 8.310 nan 0.000 0.470 23 Q N 0.518 120.325 119.800 0.012 0.000 2.482 23 Q HA 0.627 4.966 4.340 -0.000 0.000 0.286 23 Q C -2.269 173.738 176.000 0.011 0.000 1.007 23 Q CA -0.913 54.897 55.803 0.013 0.000 0.801 23 Q CB 1.844 30.592 28.738 0.016 0.000 1.455 23 Q HN 0.663 nan 8.270 nan 0.000 0.398 24 D N 2.509 122.916 120.400 0.011 0.000 2.505 24 D HA 0.307 4.947 4.640 -0.000 0.000 0.250 24 D C -0.708 175.598 176.300 0.010 0.000 1.164 24 D CA -0.099 53.906 54.000 0.009 0.000 0.870 24 D CB 1.120 41.925 40.800 0.008 0.000 1.160 24 D HN 0.678 nan 8.370 nan 0.000 0.549 25 D N 1.573 121.979 120.400 0.010 0.000 3.555 25 D HA -0.243 4.397 4.640 -0.000 0.000 0.215 25 D C 0.583 176.891 176.300 0.013 0.000 1.480 25 D CA 0.401 54.407 54.000 0.011 0.000 1.126 25 D CB -0.669 40.136 40.800 0.009 0.000 0.676 25 D HN 0.568 nan 8.370 nan 0.000 0.824 26 D N 1.129 121.537 120.400 0.013 0.000 2.392 26 D HA 0.142 4.782 4.640 -0.000 0.000 0.228 26 D C 1.064 177.374 176.300 0.016 0.000 1.003 26 D CA 1.264 55.273 54.000 0.015 0.000 0.917 26 D CB -0.436 40.372 40.800 0.014 0.000 0.890 26 D HN 0.569 nan 8.370 nan 0.000 0.532 27 G N 0.234 109.042 108.800 0.014 0.000 2.794 27 G HA2 0.202 4.161 3.960 -0.000 0.000 0.249 27 G HA3 0.202 4.161 3.960 -0.000 0.000 0.249 27 G C -2.264 172.647 174.900 0.018 0.000 1.236 27 G CA -0.901 44.208 45.100 0.015 0.000 0.880 27 G HN 0.172 nan 8.290 nan 0.000 0.586 28 P HA 0.246 nan 4.420 nan 0.000 0.274 28 P C -0.124 177.190 177.300 0.024 0.000 1.237 28 P CA -0.104 63.009 63.100 0.022 0.000 0.793 28 P CB 0.778 32.491 31.700 0.020 0.000 0.977 29 T N 1.533 116.105 114.554 0.029 0.000 2.743 29 T HA 0.304 4.654 4.350 -0.000 0.000 0.293 29 T C 0.002 174.722 174.700 0.034 0.000 0.945 29 T CA -0.187 61.931 62.100 0.030 0.000 1.030 29 T CB -0.148 68.740 68.868 0.034 0.000 0.912 29 T HN 0.218 nan 8.240 nan 0.000 0.483 30 T N 3.402 117.974 114.554 0.029 0.000 2.771 30 T HA 0.447 4.797 4.350 -0.000 0.000 0.291 30 T C -0.056 174.666 174.700 0.037 0.000 0.954 30 T CA -0.500 61.618 62.100 0.030 0.000 1.045 30 T CB 0.743 69.623 68.868 0.020 0.000 0.917 30 T HN 0.315 nan 8.240 nan 0.000 0.484 31 V N 5.215 125.157 119.914 0.048 0.000 2.407 31 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 31 V C -0.266 175.853 176.094 0.041 0.000 1.018 31 V CA -1.054 61.286 62.300 0.067 0.000 0.842 31 V CB 1.413 33.311 31.823 0.126 0.000 0.996 31 V HN 0.800 nan 8.190 nan 0.000 0.426 32 N N 4.051 122.767 118.700 0.027 0.000 2.444 32 N HA 0.475 5.214 4.740 -0.000 0.000 0.262 32 N C -0.813 174.684 175.510 -0.022 0.000 0.974 32 N CA -0.226 52.822 53.050 -0.004 0.000 0.933 32 N CB 2.430 40.914 38.487 -0.004 0.000 1.137 32 N HN 0.367 nan 8.380 nan 0.000 0.498 33 V N 2.495 122.363 119.914 -0.077 0.000 2.483 33 V HA 0.480 4.599 4.120 -0.000 0.000 0.295 33 V C 0.362 176.380 176.094 -0.127 0.000 1.035 33 V CA -0.720 61.494 62.300 -0.143 0.000 0.896 33 V CB 1.916 33.523 31.823 -0.361 0.000 0.986 33 V HN 0.563 nan 8.190 nan 0.000 0.447 34 R N 4.726 125.165 120.500 -0.103 0.000 2.539 34 R HA 0.632 4.971 4.340 -0.000 0.000 0.295 34 R C -1.826 174.422 176.300 -0.086 0.000 1.138 34 R CA -0.385 55.662 56.100 -0.089 0.000 0.936 34 R CB 1.133 31.398 30.300 -0.057 0.000 1.182 34 R HN 0.749 nan 8.270 nan 0.000 0.459 35 I N 3.316 123.821 120.570 -0.109 0.000 2.509 35 I HA 0.353 4.523 4.170 -0.000 0.000 0.293 35 I C 0.223 176.284 176.117 -0.093 0.000 1.020 35 I CA -0.787 60.452 61.300 -0.101 0.000 1.088 35 I CB 2.445 40.364 38.000 -0.136 0.000 1.267 35 I HN 0.596 nan 8.210 nan 0.000 0.430 36 T N 0.562 115.072 114.554 -0.074 0.000 2.942 36 T HA 0.683 5.033 4.350 -0.000 0.000 0.289 36 T C 0.705 175.364 174.700 -0.068 0.000 1.044 36 T CA -0.021 62.040 62.100 -0.066 0.000 1.023 36 T CB 1.831 70.672 68.868 -0.046 0.000 1.123 36 T HN 1.075 nan 8.240 nan 0.000 0.512 37 G N 0.511 109.275 108.800 -0.059 0.000 2.141 37 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.242 37 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.242 37 G C -0.080 174.779 174.900 -0.068 0.000 0.982 37 G CA 0.124 45.194 45.100 -0.051 0.000 0.662 37 G HN 0.882 nan 8.290 nan 0.000 0.527 38 L N 0.716 121.871 121.223 -0.113 0.000 2.418 38 L HA 0.662 5.002 4.340 -0.000 0.000 0.265 38 L C 1.294 178.136 176.870 -0.045 0.000 1.143 38 L CA -0.352 54.379 54.840 -0.182 0.000 0.809 38 L CB 1.095 42.907 42.059 -0.413 0.000 1.124 38 L HN 0.318 nan 8.230 nan 0.000 0.456 39 A N 3.365 126.225 122.820 0.068 0.000 2.477 39 A HA 0.401 4.721 4.320 -0.000 0.000 0.246 39 A C -2.259 175.450 177.584 0.207 0.000 1.078 39 A CA -1.082 51.043 52.037 0.148 0.000 0.770 39 A CB -0.535 18.576 19.000 0.184 0.000 1.011 39 A HN 0.413 nan 8.150 nan 0.000 0.494 40 P HA 0.403 nan 4.420 nan 0.000 0.266 40 P C 0.716 178.080 177.300 0.107 0.000 1.195 40 P CA 1.474 64.629 63.100 0.091 0.000 0.768 40 P CB 0.690 32.419 31.700 0.048 0.000 0.838 41 G N 1.130 109.991 108.800 0.102 0.000 2.293 41 G HA2 0.073 4.033 3.960 -0.000 0.000 0.282 41 G HA3 0.073 4.033 3.960 -0.000 0.000 0.282 41 G C -1.931 173.003 174.900 0.057 0.000 1.299 41 G CA -0.933 44.194 45.100 0.045 0.000 1.018 41 G HN 0.463 nan 8.290 nan 0.000 0.478 42 L N 1.632 122.820 121.223 -0.057 0.000 2.334 42 L HA 0.666 5.006 4.340 -0.000 0.000 0.277 42 L C 0.263 176.994 176.870 -0.232 0.000 1.075 42 L CA -0.296 54.516 54.840 -0.046 0.000 0.804 42 L CB 1.233 43.274 42.059 -0.030 0.000 1.174 42 L HN 0.608 nan 8.230 nan 0.000 0.438 43 H N 1.415 120.506 119.070 0.036 0.000 2.771 43 H HA 0.384 4.940 4.556 -0.000 0.000 0.361 43 H C -0.116 175.258 175.328 0.077 0.000 1.108 43 H CA -0.780 55.305 56.048 0.062 0.000 1.201 43 H CB 1.967 31.760 29.762 0.052 0.000 1.681 43 H HN 0.728 nan 8.280 nan 0.000 0.534 44 G N 1.665 110.584 108.800 0.197 0.000 2.398 44 G HA2 0.243 4.203 3.960 -0.000 0.000 0.246 44 G HA3 0.243 4.203 3.960 -0.000 0.000 0.246 44 G C -1.034 173.897 174.900 0.051 0.000 1.289 44 G CA 0.032 45.170 45.100 0.063 0.000 0.869 44 G HN 0.378 nan 8.290 nan 0.000 0.543 45 F N 2.917 122.605 119.950 -0.437 0.000 2.612 45 F HA 0.520 5.047 4.527 -0.000 0.000 0.332 45 F C -0.471 175.108 175.800 -0.369 0.000 1.167 45 F CA -0.966 56.870 58.000 -0.273 0.000 0.970 45 F CB 1.152 40.091 39.000 -0.102 0.000 1.234 45 F HN 0.608 nan 8.300 nan 0.000 0.453 46 H N 4.376 123.312 119.070 -0.224 0.000 2.865 46 H HA 0.530 5.086 4.556 -0.000 0.000 0.372 46 H C -1.415 173.764 175.328 -0.248 0.000 1.173 46 H CA -1.181 54.709 56.048 -0.263 0.000 1.147 46 H CB 2.511 32.028 29.762 -0.407 0.000 1.805 46 H HN 0.659 nan 8.280 nan 0.000 0.553 47 L N 3.114 124.302 121.223 -0.058 0.000 2.260 47 L HA 0.260 4.600 4.340 -0.000 0.000 0.289 47 L C -0.377 176.546 176.870 0.088 0.000 1.057 47 L CA -0.256 54.573 54.840 -0.019 0.000 0.811 47 L CB -0.073 41.957 42.059 -0.048 0.000 1.184 47 L HN 0.630 nan 8.230 nan 0.000 0.429 48 H N 2.907 121.967 119.070 -0.016 0.000 2.499 48 H HA 0.086 4.642 4.556 -0.000 0.000 0.352 48 H C 0.153 175.450 175.328 -0.051 0.000 1.237 48 H CA -0.438 55.635 56.048 0.042 0.000 1.343 48 H CB 1.656 31.462 29.762 0.074 0.000 1.578 48 H HN 0.680 nan 8.280 nan 0.000 0.577 49 E N 0.701 120.892 120.200 -0.014 0.000 2.077 49 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 49 E C -0.474 175.861 176.600 -0.442 0.000 0.989 49 E CA 1.355 57.571 56.400 -0.306 0.000 0.800 49 E CB 0.291 29.557 29.700 -0.724 0.000 0.746 49 E HN 0.324 nan 8.360 nan 0.000 0.452 50 Y N -1.931 118.412 120.300 0.071 0.000 2.485 50 Y HA 0.470 5.020 4.550 -0.000 0.000 0.345 50 Y C 0.817 176.720 175.900 0.005 0.000 0.998 50 Y CA -0.871 57.246 58.100 0.027 0.000 1.059 50 Y CB 1.942 40.424 38.460 0.036 0.000 1.234 50 Y HN -0.128 nan 8.280 nan 0.000 0.461 51 G N 0.635 109.530 108.800 0.158 0.000 3.496 51 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.273 51 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.273 51 G C -0.545 174.391 174.900 0.060 0.000 1.279 51 G CA -0.134 45.007 45.100 0.069 0.000 1.041 51 G HN 0.478 nan 8.290 nan 0.000 0.539 52 D N 0.937 121.391 120.400 0.090 0.000 2.313 52 D HA 0.259 4.898 4.640 -0.000 0.000 0.239 52 D C 1.098 177.415 176.300 0.028 0.000 1.142 52 D CA -0.181 53.843 54.000 0.040 0.000 0.847 52 D CB 1.296 42.104 40.800 0.013 0.000 1.082 52 D HN 0.089 nan 8.370 nan 0.000 0.480 53 T N -0.571 113.988 114.554 0.008 0.000 3.228 53 T HA 0.048 4.398 4.350 -0.000 0.000 0.278 53 T C 1.574 176.271 174.700 -0.005 0.000 1.014 53 T CA 0.108 62.208 62.100 -0.001 0.000 0.904 53 T CB -0.057 68.806 68.868 -0.007 0.000 1.110 53 T HN 0.353 nan 8.240 nan 0.000 0.541 54 T N 0.597 115.147 114.554 -0.005 0.000 2.622 54 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 54 T C 1.394 176.091 174.700 -0.006 0.000 1.047 54 T CA 1.460 63.555 62.100 -0.008 0.000 1.159 54 T CB -0.684 68.176 68.868 -0.013 0.000 0.863 54 T HN 0.393 nan 8.240 nan 0.000 0.422 55 N N 2.080 120.777 118.700 -0.004 0.000 2.802 55 N HA 0.375 5.115 4.740 -0.000 0.000 0.288 55 N C 0.826 176.337 175.510 0.000 0.000 1.268 55 N CA 0.723 53.772 53.050 -0.001 0.000 1.035 55 N CB -0.555 37.933 38.487 0.002 0.000 1.353 55 N HN 0.794 nan 8.380 nan 0.000 0.522 56 G N 0.192 108.990 108.800 -0.005 0.000 2.527 56 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.268 56 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.268 56 G C 0.926 175.816 174.900 -0.017 0.000 1.175 56 G CA 0.064 45.158 45.100 -0.010 0.000 0.962 56 G HN 0.427 nan 8.290 nan 0.000 0.560 57 c N 1.043 119.627 118.600 -0.027 0.000 2.594 57 c HA 0.274 4.844 4.570 -0.000 0.000 0.265 57 c C 2.966 177.034 174.090 -0.037 0.000 1.351 57 c CA 1.371 57.667 56.329 -0.055 0.000 1.744 57 c CB -0.984 41.471 42.510 -0.092 0.000 1.890 57 c HN 0.537 nan 8.230 nan 0.000 0.551 58 M N 0.988 120.588 119.600 0.001 0.000 2.319 58 M HA -0.037 4.443 4.480 -0.000 0.000 0.265 58 M C 2.039 178.374 176.300 0.059 0.000 1.068 58 M CA 1.249 56.570 55.300 0.034 0.000 1.118 58 M CB -1.244 31.377 32.600 0.035 0.000 1.395 58 M HN 0.321 nan 8.290 nan 0.000 0.435 59 S N 0.014 115.741 115.700 0.044 0.000 2.603 59 S HA -0.043 4.427 4.470 -0.000 0.000 0.229 59 S C 1.731 176.405 174.600 0.125 0.000 0.972 59 S CA 1.198 59.433 58.200 0.059 0.000 0.935 59 S CB -0.866 62.348 63.200 0.023 0.000 0.769 59 S HN 0.639 nan 8.310 nan 0.000 0.536 60 T N -0.773 113.856 114.554 0.126 0.000 3.118 60 T HA 0.438 4.788 4.350 -0.000 0.000 0.260 60 T C 1.294 176.187 174.700 0.321 0.000 1.139 60 T CA 0.409 62.622 62.100 0.189 0.000 1.085 60 T CB -0.574 68.326 68.868 0.053 0.000 0.934 60 T HN 0.679 nan 8.240 nan 0.000 0.518 61 G N 1.348 110.342 108.800 0.324 0.000 2.593 61 G HA2 0.179 4.139 3.960 -0.000 0.000 0.237 61 G HA3 0.179 4.139 3.960 -0.000 0.000 0.237 61 G C 0.128 175.195 174.900 0.278 0.000 1.312 61 G CA -0.255 45.035 45.100 0.317 0.000 0.896 61 G HN 1.131 nan 8.290 nan 0.000 0.574 62 A N -1.165 121.710 122.820 0.091 0.000 2.336 62 A HA 0.753 5.073 4.320 -0.000 0.000 0.291 62 A C 0.462 177.927 177.584 -0.198 0.000 1.266 62 A CA 0.267 52.255 52.037 -0.082 0.000 0.891 62 A CB 0.070 18.954 19.000 -0.194 0.000 1.366 62 A HN 1.026 nan 8.150 nan 0.000 0.507 63 H N -0.904 117.875 119.070 -0.486 0.000 2.848 63 H HA 0.126 4.682 4.556 -0.000 0.000 0.341 63 H C -0.508 174.645 175.328 -0.291 0.000 1.060 63 H CA -0.324 55.438 56.048 -0.478 0.000 1.444 63 H CB 0.316 29.853 29.762 -0.375 0.000 1.446 63 H HN 0.486 nan 8.280 nan 0.000 0.583 64 F N 3.588 123.439 119.950 -0.165 0.000 2.593 64 F HA -0.101 4.426 4.527 -0.000 0.000 0.393 64 F C 0.320 176.046 175.800 -0.124 0.000 1.037 64 F CA -0.034 57.874 58.000 -0.153 0.000 1.195 64 F CB -0.048 38.893 39.000 -0.099 0.000 1.034 64 F HN 0.509 nan 8.300 nan 0.000 0.552 65 N N 7.621 125.982 118.700 -0.565 0.000 2.687 65 N HA 0.340 5.080 4.740 -0.000 0.000 0.275 65 N C -2.231 173.001 175.510 -0.463 0.000 1.789 65 N CA -1.613 51.160 53.050 -0.461 0.000 0.806 65 N CB 0.555 38.827 38.487 -0.357 0.000 1.256 65 N HN 0.182 nan 8.380 nan 0.000 0.500 66 P HA 0.022 nan 4.420 nan 0.000 0.220 66 P C 0.319 177.487 177.300 -0.218 0.000 1.148 66 P CA 1.003 63.846 63.100 -0.429 0.000 0.803 66 P CB 0.359 31.785 31.700 -0.455 0.000 0.782 67 N N -0.571 118.019 118.700 -0.183 0.000 2.270 67 N HA 0.049 4.789 4.740 -0.000 0.000 0.198 67 N C -0.114 175.358 175.510 -0.062 0.000 1.117 67 N CA 0.051 53.042 53.050 -0.097 0.000 0.845 67 N CB -0.157 38.285 38.487 -0.074 0.000 0.980 67 N HN 0.133 nan 8.380 nan 0.000 0.486 68 K N 0.724 121.082 120.400 -0.071 0.000 3.156 68 K HA -0.180 4.140 4.320 -0.000 0.000 0.266 68 K C -0.347 176.256 176.600 0.005 0.000 0.966 68 K CA 0.537 56.803 56.287 -0.036 0.000 0.719 68 K CB -1.610 30.868 32.500 -0.036 0.000 1.333 68 K HN 0.296 nan 8.250 nan 0.000 0.468 69 L N -0.755 120.497 121.223 0.048 0.000 2.491 69 L HA 0.454 4.794 4.340 -0.000 0.000 0.264 69 L C 1.293 178.213 176.870 0.085 0.000 1.053 69 L CA -1.018 53.844 54.840 0.038 0.000 0.858 69 L CB 1.106 43.158 42.059 -0.011 0.000 1.519 69 L HN 0.215 nan 8.230 nan 0.000 0.508 70 T N -3.838 110.692 114.554 -0.041 0.000 2.912 70 T HA 0.281 4.631 4.350 -0.000 0.000 0.280 70 T C -0.269 174.144 174.700 -0.477 0.000 0.989 70 T CA -0.570 61.471 62.100 -0.099 0.000 0.995 70 T CB 1.052 69.893 68.868 -0.047 0.000 1.077 70 T HN 0.489 nan 8.240 nan 0.000 0.531 71 H N -0.617 118.087 119.070 -0.609 0.000 2.897 71 H HA 0.506 5.062 4.556 -0.000 0.000 0.347 71 H C 0.515 175.659 175.328 -0.306 0.000 1.068 71 H CA 1.695 57.367 56.048 -0.626 0.000 1.426 71 H CB -0.155 29.462 29.762 -0.242 0.000 1.410 71 H HN 1.066 nan 8.280 nan 0.000 0.597 72 G N 1.415 109.757 108.800 -0.762 0.000 2.663 72 G HA2 0.586 4.546 3.960 -0.000 0.000 0.299 72 G HA3 0.586 4.546 3.960 -0.000 0.000 0.299 72 G C -1.361 173.275 174.900 -0.440 0.000 1.372 72 G CA -0.400 44.434 45.100 -0.444 0.000 0.781 72 G HN 0.868 nan 8.290 nan 0.000 0.491 73 A N -0.296 122.399 122.820 -0.207 0.000 2.271 73 A HA 0.749 5.069 4.320 -0.000 0.000 0.288 73 A C -1.250 176.281 177.584 -0.088 0.000 1.094 73 A CA -1.067 50.901 52.037 -0.115 0.000 0.828 73 A CB 0.685 19.655 19.000 -0.050 0.000 1.091 73 A HN 0.323 nan 8.150 nan 0.000 0.493 74 P HA -0.093 nan 4.420 nan 0.000 0.216 74 P C 1.334 178.623 177.300 -0.018 0.000 1.150 74 P CA 1.928 65.020 63.100 -0.013 0.000 0.837 74 P CB 0.135 31.848 31.700 0.021 0.000 0.786 75 G N -1.598 107.191 108.800 -0.017 0.000 2.920 75 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.208 75 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.208 75 G C 0.218 175.103 174.900 -0.026 0.000 1.159 75 G CA -0.025 45.065 45.100 -0.015 0.000 0.784 75 G HN 0.188 nan 8.290 nan 0.000 0.535 76 D N -0.226 120.148 120.400 -0.043 0.000 2.360 76 D HA 0.241 4.881 4.640 -0.000 0.000 0.242 76 D C 1.224 177.495 176.300 -0.048 0.000 1.184 76 D CA -0.242 53.728 54.000 -0.051 0.000 0.930 76 D CB 1.166 41.919 40.800 -0.077 0.000 1.161 76 D HN -0.031 nan 8.370 nan 0.000 0.447 77 E N 0.077 120.250 120.200 -0.045 0.000 2.060 77 E HA 0.116 4.466 4.350 -0.000 0.000 0.189 77 E C 0.166 176.736 176.600 -0.051 0.000 0.974 77 E CA 0.555 56.932 56.400 -0.039 0.000 0.808 77 E CB 0.144 29.826 29.700 -0.031 0.000 0.768 77 E HN 0.409 nan 8.360 nan 0.000 0.453 78 I N 2.708 123.239 120.570 -0.064 0.000 2.297 78 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 78 I C -0.442 175.596 176.117 -0.132 0.000 1.033 78 I CA -0.269 60.982 61.300 -0.081 0.000 1.253 78 I CB 0.385 38.343 38.000 -0.071 0.000 1.396 78 I HN 0.038 nan 8.210 nan 0.000 0.476 79 R N 2.990 123.403 120.500 -0.146 0.000 2.687 79 R HA 0.422 4.762 4.340 -0.000 0.000 0.265 79 R C -1.295 174.920 176.300 -0.141 0.000 1.048 79 R CA -1.071 54.894 56.100 -0.225 0.000 0.884 79 R CB 0.819 31.015 30.300 -0.173 0.000 1.258 79 R HN 0.412 nan 8.270 nan 0.000 0.469 80 H N 0.381 119.411 119.070 -0.067 0.000 2.871 80 H HA 0.185 4.741 4.556 -0.000 0.000 0.355 80 H C 1.161 176.455 175.328 -0.057 0.000 1.092 80 H CA 0.189 56.201 56.048 -0.059 0.000 1.420 80 H CB 1.290 31.061 29.762 0.015 0.000 1.400 80 H HN 0.815 nan 8.280 nan 0.000 0.604 81 A N 2.907 125.750 122.820 0.038 0.000 2.019 81 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 81 A C 2.347 180.020 177.584 0.148 0.000 1.164 81 A CA 1.535 53.602 52.037 0.050 0.000 0.644 81 A CB -0.702 18.281 19.000 -0.029 0.000 0.805 81 A HN 0.875 nan 8.150 nan 0.000 0.449 82 G N -0.734 108.172 108.800 0.177 0.000 3.088 82 G HA2 0.206 4.166 3.960 -0.000 0.000 0.212 82 G HA3 0.206 4.166 3.960 -0.000 0.000 0.212 82 G C -0.511 174.433 174.900 0.073 0.000 1.173 82 G CA -0.051 45.134 45.100 0.142 0.000 0.779 82 G HN 0.316 nan 8.290 nan 0.000 0.540 83 D N 1.040 121.491 120.400 0.085 0.000 2.435 83 D HA 0.195 4.835 4.640 -0.000 0.000 0.230 83 D C 1.354 177.715 176.300 0.101 0.000 1.215 83 D CA -0.064 53.989 54.000 0.087 0.000 0.947 83 D CB 1.205 41.962 40.800 -0.071 0.000 1.048 83 D HN 0.125 nan 8.370 nan 0.000 0.512 84 L N 1.074 122.388 121.223 0.152 0.000 2.592 84 L HA 0.219 4.559 4.340 -0.000 0.000 0.227 84 L C 1.543 178.509 176.870 0.160 0.000 1.127 84 L CA 0.001 54.927 54.840 0.144 0.000 0.884 84 L CB -0.350 41.812 42.059 0.173 0.000 1.065 84 L HN 0.548 nan 8.230 nan 0.000 0.457 85 G N 0.753 109.654 108.800 0.169 0.000 2.496 85 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.243 85 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.243 85 G C -0.353 174.625 174.900 0.129 0.000 1.176 85 G CA -0.501 44.683 45.100 0.141 0.000 0.940 85 G HN 0.226 nan 8.290 nan 0.000 0.573 86 N N -0.169 118.592 118.700 0.102 0.000 2.384 86 N HA 0.685 5.425 4.740 -0.000 0.000 0.301 86 N C -1.028 174.519 175.510 0.061 0.000 1.133 86 N CA -0.419 52.684 53.050 0.089 0.000 0.853 86 N CB 1.872 40.401 38.487 0.070 0.000 1.241 86 N HN 0.402 nan 8.380 nan 0.000 0.502 87 I N 1.152 121.753 120.570 0.052 0.000 2.474 87 I HA 0.282 4.452 4.170 -0.000 0.000 0.294 87 I C -0.491 175.645 176.117 0.032 0.000 1.005 87 I CA -0.896 60.386 61.300 -0.030 0.000 1.113 87 I CB 1.790 39.695 38.000 -0.159 0.000 1.289 87 I HN 0.142 nan 8.210 nan 0.000 0.436 88 V N 6.329 126.245 119.914 0.003 0.000 2.370 88 V HA 0.693 4.813 4.120 -0.000 0.000 0.279 88 V C 0.303 176.411 176.094 0.024 0.000 1.029 88 V CA -0.838 61.483 62.300 0.035 0.000 0.870 88 V CB 1.156 32.988 31.823 0.015 0.000 0.984 88 V HN 0.827 nan 8.190 nan 0.000 0.451 89 A N 4.838 127.702 122.820 0.074 0.000 2.289 89 A HA 0.623 4.943 4.320 -0.000 0.000 0.298 89 A C 0.416 178.017 177.584 0.029 0.000 1.208 89 A CA -0.640 51.416 52.037 0.030 0.000 0.845 89 A CB 0.118 19.140 19.000 0.036 0.000 1.125 89 A HN 0.982 nan 8.150 nan 0.000 0.517 90 N N 2.231 120.933 118.700 0.004 0.000 2.285 90 N HA 0.322 5.062 4.740 -0.000 0.000 0.262 90 N C 1.063 176.578 175.510 0.008 0.000 1.299 90 N CA 0.186 53.239 53.050 0.005 0.000 0.930 90 N CB 0.162 38.646 38.487 -0.005 0.000 1.157 90 N HN 0.495 nan 8.380 nan 0.000 0.532 91 A N -1.317 121.506 122.820 0.006 0.000 2.125 91 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 91 A C 1.089 178.676 177.584 0.004 0.000 1.156 91 A CA 1.370 53.412 52.037 0.008 0.000 0.671 91 A CB -0.573 18.430 19.000 0.005 0.000 0.794 91 A HN 0.692 nan 8.150 nan 0.000 0.459 92 D N -1.469 118.929 120.400 -0.002 0.000 2.339 92 D HA 0.245 4.885 4.640 -0.000 0.000 0.217 92 D C 1.272 177.565 176.300 -0.010 0.000 1.050 92 D CA 1.035 55.032 54.000 -0.006 0.000 0.856 92 D CB 0.266 41.060 40.800 -0.010 0.000 0.922 92 D HN 0.561 nan 8.370 nan 0.000 0.518 93 G N 0.567 109.361 108.800 -0.009 0.000 2.132 93 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.234 93 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.234 93 G C 0.150 175.023 174.900 -0.045 0.000 0.989 93 G CA 0.062 45.149 45.100 -0.021 0.000 0.676 93 G HN 0.238 nan 8.290 nan 0.000 0.522 94 V N 0.453 120.343 119.914 -0.040 0.000 2.417 94 V HA 0.816 4.935 4.120 -0.000 0.000 0.291 94 V C 0.471 176.530 176.094 -0.059 0.000 1.024 94 V CA -0.213 62.055 62.300 -0.053 0.000 0.861 94 V CB 1.748 33.547 31.823 -0.041 0.000 0.985 94 V HN 1.209 nan 8.190 nan 0.000 0.436 95 A N 4.244 127.012 122.820 -0.086 0.000 2.267 95 A HA 0.730 5.050 4.320 -0.000 0.000 0.315 95 A C -0.312 177.206 177.584 -0.110 0.000 1.297 95 A CA -0.478 51.500 52.037 -0.098 0.000 0.865 95 A CB 0.449 19.369 19.000 -0.132 0.000 1.165 95 A HN 0.831 nan 8.150 nan 0.000 0.513 96 E N 1.098 121.247 120.200 -0.085 0.000 2.176 96 E HA 0.591 4.941 4.350 -0.000 0.000 0.267 96 E C -1.538 175.016 176.600 -0.078 0.000 0.893 96 E CA -0.456 55.895 56.400 -0.082 0.000 0.761 96 E CB 2.281 31.947 29.700 -0.056 0.000 1.133 96 E HN 0.513 nan 8.360 nan 0.000 0.409 97 V N 2.503 122.363 119.914 -0.091 0.000 3.108 97 V HA 0.332 4.452 4.120 -0.000 0.000 0.287 97 V C -1.545 174.510 176.094 -0.066 0.000 1.436 97 V CA -0.378 61.878 62.300 -0.074 0.000 1.001 97 V CB 2.610 34.384 31.823 -0.083 0.000 1.141 97 V HN 0.658 nan 8.190 nan 0.000 0.443 98 T N 6.816 121.349 114.554 -0.036 0.000 2.779 98 T HA 0.710 5.060 4.350 -0.000 0.000 0.280 98 T C -0.550 174.150 174.700 -0.001 0.000 0.987 98 T CA -0.210 61.880 62.100 -0.016 0.000 0.966 98 T CB 0.869 69.732 68.868 -0.008 0.000 0.933 98 T HN 0.554 nan 8.240 nan 0.000 0.442 99 L N 2.661 123.896 121.223 0.019 0.000 2.330 99 L HA 0.838 5.178 4.340 -0.000 0.000 0.271 99 L C -0.582 176.313 176.870 0.042 0.000 1.013 99 L CA -1.268 53.596 54.840 0.039 0.000 0.816 99 L CB 1.820 43.925 42.059 0.077 0.000 1.287 99 L HN 0.272 nan 8.230 nan 0.000 0.435 100 V N 0.445 120.383 119.914 0.039 0.000 2.604 100 V HA 0.522 4.642 4.120 -0.000 0.000 0.305 100 V C -1.257 174.861 176.094 0.041 0.000 1.043 100 V CA -0.370 61.951 62.300 0.036 0.000 0.888 100 V CB 2.203 34.041 31.823 0.025 0.000 0.995 100 V HN 0.776 nan 8.190 nan 0.000 0.429 101 D N 1.798 122.223 120.400 0.042 0.000 2.661 101 D HA 0.419 5.059 4.640 -0.000 0.000 0.228 101 D C 0.351 176.675 176.300 0.039 0.000 1.210 101 D CA -0.462 53.564 54.000 0.043 0.000 0.826 101 D CB 1.905 42.739 40.800 0.056 0.000 1.542 101 D HN 0.315 nan 8.370 nan 0.000 0.447 102 N N 0.351 119.072 118.700 0.035 0.000 2.409 102 N HA -0.003 4.737 4.740 -0.000 0.000 0.174 102 N C 0.456 175.992 175.510 0.043 0.000 1.037 102 N CA 0.722 53.792 53.050 0.033 0.000 0.898 102 N CB 0.335 38.836 38.487 0.023 0.000 1.010 102 N HN 0.495 nan 8.380 nan 0.000 0.445 103 Q N 0.415 120.247 119.800 0.054 0.000 2.247 103 Q HA 0.245 4.584 4.340 -0.000 0.000 0.204 103 Q C 0.169 176.246 176.000 0.128 0.000 0.872 103 Q CA 0.066 55.913 55.803 0.074 0.000 0.951 103 Q CB 0.542 29.314 28.738 0.056 0.000 1.099 103 Q HN 0.403 nan 8.270 nan 0.000 0.501 104 I N -2.333 118.298 120.570 0.101 0.000 2.859 104 I HA 0.468 4.638 4.170 -0.000 0.000 0.296 104 I C -2.823 173.327 176.117 0.054 0.000 1.300 104 I CA -2.584 58.775 61.300 0.098 0.000 1.020 104 I CB 0.499 38.540 38.000 0.069 0.000 1.823 104 I HN -0.275 nan 8.210 nan 0.000 0.599 105 P HA 0.191 nan 4.420 nan 0.000 0.272 105 P C 0.399 177.707 177.300 0.013 0.000 1.240 105 P CA -0.156 62.967 63.100 0.037 0.000 0.791 105 P CB 1.089 32.818 31.700 0.048 0.000 0.978 106 L N -0.541 120.687 121.223 0.008 0.000 2.667 106 L HA 0.197 4.537 4.340 -0.000 0.000 0.232 106 L C 0.570 177.440 176.870 -0.001 0.000 1.138 106 L CA 0.298 55.135 54.840 -0.004 0.000 0.921 106 L CB -0.396 41.662 42.059 -0.002 0.000 1.180 106 L HN 0.485 nan 8.230 nan 0.000 0.487 107 T N -3.001 111.559 114.554 0.009 0.000 2.812 107 T HA 0.780 5.130 4.350 -0.000 0.000 0.294 107 T C 0.131 174.844 174.700 0.022 0.000 1.159 107 T CA -0.248 61.859 62.100 0.012 0.000 1.008 107 T CB 2.324 71.199 68.868 0.012 0.000 1.289 107 T HN 0.195 nan 8.240 nan 0.000 0.514 108 G N 1.087 109.901 108.800 0.023 0.000 2.725 108 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.220 108 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.220 108 G C -2.228 172.697 174.900 0.041 0.000 1.357 108 G CA -0.221 44.897 45.100 0.030 0.000 0.866 108 G HN 0.754 nan 8.290 nan 0.000 0.548 109 P HA 0.049 nan 4.420 nan 0.000 0.219 109 P C 1.195 178.559 177.300 0.106 0.000 1.150 109 P CA 1.266 64.404 63.100 0.064 0.000 0.814 109 P CB 0.015 31.746 31.700 0.053 0.000 0.787 110 N N -0.961 117.814 118.700 0.125 0.000 2.313 110 N HA 0.034 4.774 4.740 -0.000 0.000 0.207 110 N C 0.118 175.735 175.510 0.178 0.000 1.141 110 N CA 0.114 53.308 53.050 0.240 0.000 0.830 110 N CB -0.521 38.097 38.487 0.220 0.000 1.008 110 N HN 0.015 nan 8.380 nan 0.000 0.481 111 S N 0.233 115.971 115.700 0.064 0.000 2.558 111 S HA 0.010 4.480 4.470 -0.000 0.000 0.291 111 S C 1.312 175.824 174.600 -0.145 0.000 1.306 111 S CA -0.242 57.949 58.200 -0.016 0.000 1.056 111 S CB 0.555 63.747 63.200 -0.014 0.000 0.836 111 S HN 0.193 nan 8.310 nan 0.000 0.504 112 V N 3.234 123.042 119.914 -0.177 0.000 3.376 112 V HA 0.408 4.528 4.120 -0.000 0.000 0.313 112 V C 0.224 176.206 176.094 -0.188 0.000 1.393 112 V CA -0.374 61.740 62.300 -0.309 0.000 1.125 112 V CB -0.102 31.547 31.823 -0.290 0.000 1.037 112 V HN 0.557 nan 8.190 nan 0.000 0.440 113 V N 2.749 122.595 119.914 -0.114 0.000 2.585 113 V HA 0.564 4.684 4.120 -0.000 0.000 0.296 113 V C 1.681 177.731 176.094 -0.074 0.000 1.035 113 V CA 1.350 63.607 62.300 -0.072 0.000 1.084 113 V CB -0.091 31.707 31.823 -0.041 0.000 0.953 113 V HN 0.948 nan 8.190 nan 0.000 0.483 114 G N 4.229 112.995 108.800 -0.057 0.000 2.176 114 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 114 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 114 G C 0.365 175.239 174.900 -0.042 0.000 0.979 114 G CA 0.228 45.306 45.100 -0.036 0.000 0.641 114 G HN 0.617 nan 8.290 nan 0.000 0.530 115 R N -0.015 120.428 120.500 -0.096 0.000 2.730 115 R HA 0.832 5.172 4.340 -0.000 0.000 0.228 115 R C 0.236 176.496 176.300 -0.067 0.000 1.312 115 R CA -0.073 55.960 56.100 -0.111 0.000 1.093 115 R CB 0.762 30.898 30.300 -0.273 0.000 1.583 115 R HN 0.591 nan 8.270 nan 0.000 0.535 116 A N 0.784 123.575 122.820 -0.049 0.000 2.355 116 A HA 0.604 4.923 4.320 -0.000 0.000 0.324 116 A C -0.900 176.650 177.584 -0.057 0.000 1.117 116 A CA -0.703 51.312 52.037 -0.037 0.000 0.785 116 A CB 0.997 19.985 19.000 -0.020 0.000 1.254 116 A HN 0.453 nan 8.150 nan 0.000 0.453 117 L N 1.728 122.900 121.223 -0.084 0.000 2.317 117 L HA 0.632 4.972 4.340 -0.000 0.000 0.281 117 L C -0.907 175.866 176.870 -0.161 0.000 1.024 117 L CA -0.755 53.991 54.840 -0.156 0.000 0.810 117 L CB 1.862 43.839 42.059 -0.137 0.000 1.240 117 L HN 0.454 nan 8.230 nan 0.000 0.427 118 V N 3.708 123.484 119.914 -0.229 0.000 2.656 118 V HA 0.429 4.548 4.120 -0.000 0.000 0.307 118 V C -0.498 175.468 176.094 -0.213 0.000 1.051 118 V CA -0.758 61.370 62.300 -0.287 0.000 0.893 118 V CB 2.468 33.930 31.823 -0.600 0.000 0.999 118 V HN 0.440 nan 8.190 nan 0.000 0.426 119 V N 4.632 124.474 119.914 -0.119 0.000 2.435 119 V HA 0.590 4.710 4.120 -0.000 0.000 0.290 119 V C -0.390 175.653 176.094 -0.085 0.000 1.030 119 V CA -0.171 62.161 62.300 0.053 0.000 0.881 119 V CB 1.337 33.241 31.823 0.134 0.000 0.983 119 V HN 0.920 nan 8.190 nan 0.000 0.445 120 H N 3.739 122.904 119.070 0.158 0.000 2.559 120 H HA 0.330 4.886 4.556 -0.000 0.000 0.343 120 H C 0.573 176.053 175.328 0.253 0.000 1.209 120 H CA 0.007 56.161 56.048 0.177 0.000 1.287 120 H CB 2.001 31.882 29.762 0.197 0.000 1.650 120 H HN 0.832 nan 8.280 nan 0.000 0.567 121 E N 0.993 121.396 120.200 0.338 0.000 2.158 121 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 121 E C -0.206 176.493 176.600 0.165 0.000 0.982 121 E CA 0.506 57.069 56.400 0.272 0.000 0.823 121 E CB 0.399 30.200 29.700 0.169 0.000 0.766 121 E HN 0.359 nan 8.360 nan 0.000 0.468 122 L N 0.752 122.032 121.223 0.095 0.000 2.279 122 L HA 0.366 4.706 4.340 -0.000 0.000 0.262 122 L C 0.159 176.995 176.870 -0.057 0.000 1.019 122 L CA -1.086 53.729 54.840 -0.041 0.000 0.823 122 L CB 1.431 43.484 42.059 -0.010 0.000 1.358 122 L HN -0.016 nan 8.230 nan 0.000 0.432 123 E N 1.060 121.206 120.200 -0.091 0.000 2.414 123 E HA -0.068 4.282 4.350 -0.000 0.000 0.263 123 E C -0.968 175.645 176.600 0.021 0.000 1.000 123 E CA -0.414 55.960 56.400 -0.044 0.000 0.914 123 E CB 0.784 30.458 29.700 -0.042 0.000 0.948 123 E HN 0.426 nan 8.360 nan 0.000 0.444 124 D N 3.064 123.512 120.400 0.079 0.000 2.351 124 D HA -0.042 4.598 4.640 -0.000 0.000 0.251 124 D C 0.172 176.549 176.300 0.127 0.000 1.137 124 D CA -0.334 53.758 54.000 0.153 0.000 0.879 124 D CB 1.019 41.993 40.800 0.292 0.000 1.181 124 D HN 0.502 nan 8.370 nan 0.000 0.448 125 D N 2.979 123.446 120.400 0.112 0.000 2.339 125 D HA -0.034 4.606 4.640 -0.000 0.000 0.217 125 D C 1.038 177.407 176.300 0.116 0.000 1.050 125 D CA -0.252 53.801 54.000 0.088 0.000 0.856 125 D CB -0.169 40.661 40.800 0.050 0.000 0.922 125 D HN 0.285 nan 8.370 nan 0.000 0.518 126 L N -1.018 120.323 121.223 0.196 0.000 4.696 126 L HA -0.144 4.195 4.340 -0.000 0.000 0.425 126 L C 1.644 178.551 176.870 0.061 0.000 1.115 126 L CA 0.943 55.841 54.840 0.097 0.000 0.996 126 L CB -1.776 40.306 42.059 0.040 0.000 2.077 126 L HN 0.481 nan 8.230 nan 0.000 0.792 127 G N -2.049 106.860 108.800 0.182 0.000 2.284 127 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.230 127 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.230 127 G C 0.767 175.701 174.900 0.058 0.000 1.021 127 G CA 0.214 45.382 45.100 0.113 0.000 0.619 127 G HN 0.313 nan 8.290 nan 0.000 0.510 128 K N 1.686 122.113 120.400 0.045 0.000 2.627 128 K HA 0.326 4.646 4.320 -0.000 0.000 0.212 128 K C 1.743 178.366 176.600 0.040 0.000 1.041 128 K CA 0.631 56.937 56.287 0.031 0.000 1.205 128 K CB 0.286 32.799 32.500 0.020 0.000 0.936 128 K HN 0.494 nan 8.250 nan 0.000 0.489 129 G N 0.634 109.467 108.800 0.054 0.000 2.986 129 G HA2 0.107 4.067 3.960 -0.000 0.000 0.213 129 G HA3 0.107 4.067 3.960 -0.000 0.000 0.213 129 G C 0.889 175.834 174.900 0.075 0.000 1.156 129 G CA 0.073 45.211 45.100 0.062 0.000 0.763 129 G HN 0.376 nan 8.290 nan 0.000 0.547 130 G N 0.191 109.030 108.800 0.065 0.000 2.395 130 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.300 130 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.300 130 G C -0.004 174.947 174.900 0.084 0.000 0.998 130 G CA 0.948 46.083 45.100 0.057 0.000 1.046 130 G HN 0.919 nan 8.290 nan 0.000 0.513 131 H N -1.915 117.153 119.070 -0.003 0.000 2.710 131 H HA 0.540 5.096 4.556 -0.000 0.000 0.361 131 H C 1.244 176.564 175.328 -0.013 0.000 1.175 131 H CA -0.248 55.796 56.048 -0.008 0.000 1.206 131 H CB 1.233 30.989 29.762 -0.009 0.000 1.750 131 H HN 0.093 nan 8.280 nan 0.000 0.553 132 E N 2.133 122.525 120.200 0.320 0.000 2.160 132 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 132 E C 1.012 177.717 176.600 0.175 0.000 0.991 132 E CA 1.175 57.697 56.400 0.203 0.000 0.810 132 E CB 0.119 29.893 29.700 0.123 0.000 0.742 132 E HN 0.686 nan 8.360 nan 0.000 0.466 133 L N 0.017 121.366 121.223 0.210 0.000 2.446 133 L HA 0.009 4.349 4.340 -0.000 0.000 0.219 133 L C 2.407 179.203 176.870 -0.123 0.000 1.116 133 L CA 0.047 54.841 54.840 -0.077 0.000 0.844 133 L CB 0.048 41.941 42.059 -0.277 0.000 0.970 133 L HN 0.048 nan 8.230 nan 0.000 0.457 134 S N 0.421 116.095 115.700 -0.042 0.000 2.387 134 S HA -0.152 4.318 4.470 -0.000 0.000 0.230 134 S C 1.736 176.339 174.600 0.005 0.000 1.035 134 S CA 1.368 59.558 58.200 -0.016 0.000 1.014 134 S CB -0.155 63.080 63.200 0.058 0.000 0.836 134 S HN 0.368 nan 8.310 nan 0.000 0.466 135 L N 0.711 121.938 121.223 0.008 0.000 2.592 135 L HA 0.097 4.437 4.340 -0.000 0.000 0.227 135 L C 2.140 179.030 176.870 0.034 0.000 1.127 135 L CA 0.784 55.642 54.840 0.030 0.000 0.884 135 L CB -0.235 41.837 42.059 0.021 0.000 1.065 135 L HN 0.458 nan 8.230 nan 0.000 0.457 136 T N -6.138 108.385 114.554 -0.052 0.000 3.138 136 T HA -0.039 4.311 4.350 -0.000 0.000 0.245 136 T C 1.586 176.074 174.700 -0.353 0.000 0.982 136 T CA 0.784 62.832 62.100 -0.086 0.000 1.134 136 T CB -0.044 68.757 68.868 -0.112 0.000 1.032 136 T HN 0.134 nan 8.240 nan 0.000 0.442 137 T N -1.965 112.305 114.554 -0.474 0.000 3.010 137 T HA 0.502 4.852 4.350 -0.000 0.000 0.257 137 T C 1.907 176.180 174.700 -0.712 0.000 1.020 137 T CA 0.956 62.666 62.100 -0.651 0.000 0.938 137 T CB -0.009 68.623 68.868 -0.394 0.000 1.049 137 T HN 1.228 nan 8.240 nan 0.000 0.522 138 G N 2.474 110.836 108.800 -0.731 0.000 2.179 138 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 138 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 138 G C 0.317 175.091 174.900 -0.210 0.000 0.977 138 G CA 0.429 45.276 45.100 -0.421 0.000 0.641 138 G HN 1.022 nan 8.290 nan 0.000 0.533 139 N N -1.491 117.046 118.700 -0.271 0.000 2.738 139 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 139 N C 1.177 176.598 175.510 -0.148 0.000 1.047 139 N CA 0.881 53.774 53.050 -0.262 0.000 0.707 139 N CB -1.142 37.124 38.487 -0.368 0.000 0.937 139 N HN 1.545 nan 8.380 nan 0.000 0.545 140 A N 0.507 123.248 122.820 -0.132 0.000 2.275 140 A HA 0.502 4.822 4.320 -0.000 0.000 0.212 140 A C 1.410 179.003 177.584 0.015 0.000 1.201 140 A CA 1.461 53.464 52.037 -0.057 0.000 0.843 140 A CB -0.081 18.861 19.000 -0.097 0.000 0.873 140 A HN 1.264 nan 8.150 nan 0.000 0.492 141 G N -1.396 107.404 108.800 0.000 0.000 2.632 141 G HA2 0.224 4.184 3.960 -0.000 0.000 0.224 141 G HA3 0.224 4.184 3.960 -0.000 0.000 0.224 141 G C 0.551 175.554 174.900 0.171 0.000 1.341 141 G CA -0.320 44.821 45.100 0.068 0.000 0.880 141 G HN 1.405 nan 8.290 nan 0.000 0.566 142 G N -0.770 108.123 108.800 0.156 0.000 2.684 142 G HA2 0.499 4.459 3.960 -0.000 0.000 0.255 142 G HA3 0.499 4.459 3.960 -0.000 0.000 0.255 142 G C 0.202 175.230 174.900 0.213 0.000 1.219 142 G CA -0.043 45.155 45.100 0.164 0.000 0.901 142 G HN 0.761 nan 8.290 nan 0.000 0.548 143 R N 0.306 120.867 120.500 0.102 0.000 2.215 143 R HA 0.302 4.642 4.340 -0.000 0.000 0.336 143 R C 1.014 177.291 176.300 -0.038 0.000 0.996 143 R CA -0.507 55.571 56.100 -0.037 0.000 0.847 143 R CB 1.369 31.602 30.300 -0.111 0.000 1.127 143 R HN 0.382 nan 8.270 nan 0.000 0.465 144 L N 1.437 122.637 121.223 -0.040 0.000 2.131 144 L HA 0.181 4.521 4.340 -0.000 0.000 0.206 144 L C 0.747 177.589 176.870 -0.047 0.000 1.087 144 L CA 0.703 55.530 54.840 -0.022 0.000 0.767 144 L CB 0.073 42.128 42.059 -0.006 0.000 0.917 144 L HN 0.667 nan 8.230 nan 0.000 0.441 145 A N -1.369 121.406 122.820 -0.076 0.000 2.599 145 A HA 0.580 4.900 4.320 -0.000 0.000 0.294 145 A C -1.239 176.292 177.584 -0.088 0.000 1.055 145 A CA -0.600 51.398 52.037 -0.065 0.000 0.683 145 A CB 0.947 19.922 19.000 -0.043 0.000 1.278 145 A HN 0.203 nan 8.150 nan 0.000 0.412 146 c N -0.833 117.723 118.600 -0.073 0.000 3.318 146 c HA 1.064 5.634 4.570 -0.000 0.000 0.322 146 c C 0.125 174.188 174.090 -0.046 0.000 1.398 146 c CA -0.165 56.114 56.329 -0.082 0.000 1.339 146 c CB 1.232 43.664 42.510 -0.129 0.000 1.668 146 c HN 2.436 nan 8.230 nan 0.000 0.462 147 G N -0.093 108.683 108.800 -0.040 0.000 2.720 147 G HA2 0.619 4.579 3.960 -0.000 0.000 0.295 147 G HA3 0.619 4.579 3.960 -0.000 0.000 0.295 147 G C -1.449 173.436 174.900 -0.024 0.000 1.437 147 G CA -0.510 44.577 45.100 -0.023 0.000 0.886 147 G HN 1.191 nan 8.290 nan 0.000 0.509 148 V N 0.725 120.629 119.914 -0.017 0.000 2.686 148 V HA 0.222 4.342 4.120 -0.000 0.000 0.295 148 V C 0.667 176.749 176.094 -0.019 0.000 1.055 148 V CA -0.518 61.771 62.300 -0.017 0.000 1.050 148 V CB 1.572 33.389 31.823 -0.010 0.000 0.984 148 V HN 0.508 nan 8.190 nan 0.000 0.482 149 V N 4.867 124.763 119.914 -0.030 0.000 2.397 149 V HA 0.454 4.574 4.120 -0.000 0.000 0.262 149 V C 0.904 176.984 176.094 -0.024 0.000 1.047 149 V CA 0.386 62.668 62.300 -0.030 0.000 1.003 149 V CB 0.398 32.190 31.823 -0.050 0.000 1.037 149 V HN 1.030 nan 8.190 nan 0.000 0.480 150 G N 4.482 113.274 108.800 -0.014 0.000 2.454 150 G HA2 0.679 4.639 3.960 -0.000 0.000 0.329 150 G HA3 0.679 4.639 3.960 -0.000 0.000 0.329 150 G C -0.673 174.222 174.900 -0.009 0.000 1.177 150 G CA -0.985 44.108 45.100 -0.011 0.000 0.951 150 G HN 0.577 nan 8.290 nan 0.000 0.485 151 L N 0.801 122.020 121.223 -0.008 0.000 2.439 151 L HA 0.437 4.777 4.340 -0.000 0.000 0.269 151 L C 0.797 177.665 176.870 -0.003 0.000 1.179 151 L CA -0.161 54.676 54.840 -0.005 0.000 0.828 151 L CB 0.903 42.959 42.059 -0.005 0.000 1.106 151 L HN 0.658 nan 8.230 nan 0.000 0.467 152 T N -0.643 113.910 114.554 -0.002 0.000 2.838 152 T HA 0.675 5.025 4.350 -0.000 0.000 0.292 152 T C -2.499 172.201 174.700 -0.000 0.000 1.113 152 T CA -1.363 60.737 62.100 -0.001 0.000 1.008 152 T CB 1.510 70.378 68.868 0.000 0.000 1.259 152 T HN 0.307 nan 8.240 nan 0.000 0.520 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.000 0.000 0.800 153 P CB 0.000 31.700 31.700 -0.000 0.000 0.726