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 3m4s_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLTVVASPLA PEAVGAYSQA IICNGMVYCS GQIGLDRKTG DFAGKTIEEQ DATA SEQUENCE SKQVMTNLKY VLEEAGSSMD KVVKTTCLLA DIKDFGVFNG IYAEAFGNHK DATA SEQUENCE PARACFAAAA LPKGALVEVE CIATL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.614 176.600 0.023 0.000 0.988 3 K CA 0.000 56.297 56.287 0.017 0.000 0.838 3 K CB 0.000 32.510 32.500 0.016 0.000 1.064 4 L N 1.438 122.672 121.223 0.019 0.000 2.325 4 L HA 0.835 5.177 4.340 0.003 0.000 0.278 4 L C 0.430 177.316 176.870 0.027 0.000 1.023 4 L CA -0.523 54.331 54.840 0.025 0.000 0.811 4 L CB 2.359 44.426 42.059 0.014 0.000 1.249 4 L HN 0.807 nan 8.230 nan 0.000 0.431 5 T N 1.656 116.232 114.554 0.037 0.000 2.840 5 T HA 0.480 4.832 4.350 0.003 0.000 0.287 5 T C -0.420 174.302 174.700 0.036 0.000 0.991 5 T CA -0.483 61.636 62.100 0.032 0.000 0.964 5 T CB 1.471 70.359 68.868 0.033 0.000 0.954 5 T HN 0.179 nan 8.240 nan 0.000 0.438 6 V N 4.106 124.033 119.914 0.023 0.000 2.637 6 V HA 0.228 4.350 4.120 0.003 0.000 0.296 6 V C 0.318 176.424 176.094 0.019 0.000 1.046 6 V CA -0.358 61.954 62.300 0.019 0.000 1.066 6 V CB 1.003 32.826 31.823 0.001 0.000 0.968 6 V HN 0.658 nan 8.190 nan 0.000 0.483 7 V N 4.033 123.963 119.914 0.026 0.000 2.435 7 V HA 0.772 4.894 4.120 0.003 0.000 0.290 7 V C 0.312 176.412 176.094 0.010 0.000 1.030 7 V CA -0.363 61.951 62.300 0.025 0.000 0.881 7 V CB 1.477 33.326 31.823 0.043 0.000 0.983 7 V HN 1.003 nan 8.190 nan 0.000 0.445 8 A N 3.230 126.051 122.820 0.000 0.000 2.605 8 A HA 0.625 4.947 4.320 0.003 0.000 0.293 8 A C -0.159 177.420 177.584 -0.008 0.000 1.216 8 A CA -0.343 51.685 52.037 -0.014 0.000 0.742 8 A CB 1.223 20.205 19.000 -0.030 0.000 1.170 8 A HN 0.687 nan 8.150 nan 0.000 0.443 9 S N 3.559 119.263 115.700 0.006 0.000 2.489 9 S HA 0.467 4.939 4.470 0.003 0.000 0.277 9 S C -1.188 173.403 174.600 -0.015 0.000 1.230 9 S CA -1.341 56.859 58.200 0.001 0.000 1.053 9 S CB 0.692 63.915 63.200 0.040 0.000 0.955 9 S HN 0.539 nan 8.310 nan 0.000 0.488 10 P HA 0.034 nan 4.420 nan 0.000 0.237 10 P C 0.966 178.230 177.300 -0.060 0.000 1.178 10 P CA 0.518 63.591 63.100 -0.046 0.000 0.766 10 P CB 0.078 31.746 31.700 -0.053 0.000 0.876 11 L N -1.540 119.625 121.223 -0.097 0.000 2.446 11 L HA 0.189 4.531 4.340 0.003 0.000 0.219 11 L C 1.422 178.327 176.870 0.059 0.000 1.116 11 L CA 0.006 54.761 54.840 -0.141 0.000 0.844 11 L CB -0.486 41.243 42.059 -0.550 0.000 0.970 11 L HN -0.101 nan 8.230 nan 0.000 0.457 12 A N 0.048 122.927 122.820 0.098 0.000 2.282 12 A HA 0.559 4.881 4.320 0.003 0.000 0.319 12 A C -2.333 175.290 177.584 0.065 0.000 1.121 12 A CA -1.550 50.565 52.037 0.131 0.000 0.836 12 A CB -0.013 19.070 19.000 0.137 0.000 1.146 12 A HN -0.113 nan 8.150 nan 0.000 0.494 13 P HA -0.013 nan 4.420 nan 0.000 0.260 13 P C -0.252 177.064 177.300 0.026 0.000 1.172 13 P CA 0.422 63.542 63.100 0.034 0.000 0.760 13 P CB 0.210 31.932 31.700 0.037 0.000 0.773 14 E N 2.988 123.186 120.200 -0.004 0.000 2.480 14 E HA 0.096 4.448 4.350 0.003 0.000 0.258 14 E C -0.004 176.548 176.600 -0.079 0.000 0.984 14 E CA -0.408 55.967 56.400 -0.042 0.000 0.930 14 E CB 0.277 29.953 29.700 -0.041 0.000 0.936 14 E HN 0.422 nan 8.360 nan 0.000 0.466 15 A N 4.631 127.324 122.820 -0.210 0.000 2.770 15 A HA 0.273 4.595 4.320 0.003 0.000 0.292 15 A C 0.114 177.446 177.584 -0.420 0.000 1.604 15 A CA 0.176 51.855 52.037 -0.597 0.000 1.271 15 A CB -0.569 17.956 19.000 -0.792 0.000 1.075 15 A HN 0.569 nan 8.150 nan 0.000 0.573 16 V N 2.315 122.114 119.914 -0.192 0.000 2.320 16 V HA 0.706 4.828 4.120 0.003 0.000 0.265 16 V C 0.737 176.846 176.094 0.026 0.000 1.048 16 V CA 0.571 62.833 62.300 -0.064 0.000 0.865 16 V CB 0.073 31.895 31.823 -0.001 0.000 1.043 16 V HN 1.809 nan 8.190 nan 0.000 0.474 17 G N 3.110 111.902 108.800 -0.013 0.000 2.325 17 G HA2 0.531 4.493 3.960 0.003 0.000 0.285 17 G HA3 0.531 4.493 3.960 0.003 0.000 0.285 17 G C 0.024 174.969 174.900 0.075 0.000 1.303 17 G CA -0.109 45.053 45.100 0.102 0.000 0.970 17 G HN 1.978 nan 8.290 nan 0.000 0.490 18 A N 0.234 123.159 122.820 0.175 0.000 3.105 18 A HA 0.707 5.029 4.320 0.003 0.000 0.272 18 A C -0.058 177.657 177.584 0.218 0.000 1.466 18 A CA 0.692 52.806 52.037 0.128 0.000 1.101 18 A CB -1.318 17.739 19.000 0.095 0.000 1.065 18 A HN 1.995 nan 8.150 nan 0.000 0.643 19 Y N -3.403 116.904 120.300 0.013 0.000 2.597 19 Y HA 0.768 5.320 4.550 0.004 0.000 0.340 19 Y C -0.473 175.439 175.900 0.020 0.000 1.097 19 Y CA -1.100 57.011 58.100 0.018 0.000 1.037 19 Y CB 0.720 39.193 38.460 0.022 0.000 1.305 19 Y HN -0.087 nan 8.280 nan 0.000 0.463 20 S N 1.593 117.302 115.700 0.015 0.000 2.578 20 S HA 0.229 4.701 4.470 0.003 0.000 0.301 20 S C 0.436 175.073 174.600 0.062 0.000 1.091 20 S CA -0.872 57.287 58.200 -0.067 0.000 1.032 20 S CB 1.863 65.064 63.200 0.001 0.000 1.064 20 S HN 0.885 nan 8.310 nan 0.000 0.508 21 Q N 0.641 120.449 119.800 0.013 0.000 2.112 21 Q HA -0.055 4.287 4.340 0.003 0.000 0.206 21 Q C 0.534 176.615 176.000 0.134 0.000 0.987 21 Q CA 1.352 57.220 55.803 0.108 0.000 0.858 21 Q CB -0.014 28.761 28.738 0.062 0.000 0.905 21 Q HN 0.733 nan 8.270 nan 0.000 0.420 22 A N -0.556 122.326 122.820 0.104 0.000 2.599 22 A HA 0.624 4.946 4.320 0.003 0.000 0.290 22 A C -1.599 176.052 177.584 0.112 0.000 1.101 22 A CA -0.728 51.383 52.037 0.124 0.000 0.674 22 A CB 1.506 20.573 19.000 0.112 0.000 1.277 22 A HN 0.075 nan 8.150 nan 0.000 0.419 23 I N 1.019 121.679 120.570 0.150 0.000 2.582 23 I HA 0.419 4.591 4.170 0.003 0.000 0.292 23 I C -0.623 175.608 176.117 0.190 0.000 1.066 23 I CA -0.360 61.020 61.300 0.134 0.000 1.053 23 I CB 1.601 39.660 38.000 0.098 0.000 1.241 23 I HN 0.573 nan 8.210 nan 0.000 0.421 24 I N 4.709 125.360 120.570 0.134 0.000 2.396 24 I HA 0.430 4.602 4.170 0.003 0.000 0.292 24 I C -0.190 176.015 176.117 0.148 0.000 0.999 24 I CA -0.315 61.068 61.300 0.138 0.000 1.310 24 I CB 1.680 39.728 38.000 0.080 0.000 1.404 24 I HN 0.495 nan 8.210 nan 0.000 0.496 25 C N 6.401 125.823 119.300 0.203 0.000 2.811 25 C HA 0.331 4.793 4.460 0.003 0.000 0.352 25 C C -0.212 174.878 174.990 0.166 0.000 1.098 25 C CA -0.680 58.434 59.018 0.161 0.000 1.295 25 C CB 0.597 28.415 27.740 0.129 0.000 1.758 25 C HN 0.931 nan 8.230 nan 0.000 0.488 26 N N 3.137 121.897 118.700 0.099 0.000 2.707 26 N HA -0.189 4.553 4.740 0.003 0.000 0.253 26 N C 0.935 176.490 175.510 0.075 0.000 0.998 26 N CA 2.294 55.392 53.050 0.079 0.000 0.751 26 N CB -1.166 37.367 38.487 0.077 0.000 0.920 26 N HN 2.025 nan 8.380 nan 0.000 0.539 27 G N -2.277 106.560 108.800 0.062 0.000 2.153 27 G HA2 -0.316 3.646 3.960 0.003 0.000 0.252 27 G HA3 -0.316 3.646 3.960 0.003 0.000 0.252 27 G C -0.038 174.875 174.900 0.022 0.000 0.994 27 G CA 0.784 45.907 45.100 0.038 0.000 0.698 27 G HN 0.354 nan 8.290 nan 0.000 0.521 28 M N -0.295 119.328 119.600 0.039 0.000 2.591 28 M HA 0.641 5.123 4.480 0.003 0.000 0.306 28 M C -0.223 176.032 176.300 -0.076 0.000 1.190 28 M CA -1.172 54.083 55.300 -0.076 0.000 0.889 28 M CB 2.033 34.528 32.600 -0.176 0.000 1.728 28 M HN -0.007 nan 8.290 nan 0.000 0.458 29 V N 2.903 122.697 119.914 -0.200 0.000 2.350 29 V HA 0.363 4.485 4.120 0.003 0.000 0.285 29 V C -1.326 174.648 176.094 -0.201 0.000 1.014 29 V CA -0.608 61.645 62.300 -0.080 0.000 0.831 29 V CB 0.875 32.683 31.823 -0.025 0.000 1.000 29 V HN 0.655 nan 8.190 nan 0.000 0.433 30 Y N 3.057 123.391 120.300 0.056 0.000 2.454 30 Y HA 0.414 4.966 4.550 0.004 0.000 0.345 30 Y C 0.586 176.530 175.900 0.073 0.000 0.970 30 Y CA -0.465 57.673 58.100 0.064 0.000 1.204 30 Y CB 1.062 39.556 38.460 0.057 0.000 1.122 30 Y HN 0.534 nan 8.280 nan 0.000 0.514 31 C N 2.406 121.806 119.300 0.166 0.000 2.330 31 C HA 0.403 4.865 4.460 0.003 0.000 0.344 31 C C 0.749 175.834 174.990 0.159 0.000 1.273 31 C CA -0.795 58.313 59.018 0.149 0.000 1.879 31 C CB 0.254 28.065 27.740 0.119 0.000 2.376 31 C HN 0.857 nan 8.230 nan 0.000 0.534 32 S N 1.565 117.362 115.700 0.162 0.000 2.560 32 S HA 0.281 4.753 4.470 0.003 0.000 0.276 32 S C 0.737 175.407 174.600 0.116 0.000 1.350 32 S CA -0.111 58.178 58.200 0.148 0.000 1.024 32 S CB 0.348 63.675 63.200 0.211 0.000 0.864 32 S HN 1.025 nan 8.310 nan 0.000 0.536 33 G N 1.992 110.838 108.800 0.077 0.000 2.360 33 G HA2 0.294 4.256 3.960 0.003 0.000 0.279 33 G HA3 0.294 4.256 3.960 0.003 0.000 0.279 33 G C -0.260 174.673 174.900 0.055 0.000 1.189 33 G CA -0.469 44.669 45.100 0.063 0.000 0.941 33 G HN 0.463 nan 8.290 nan 0.000 0.445 34 Q N 0.525 120.370 119.800 0.076 0.000 2.306 34 Q HA 0.439 4.781 4.340 0.003 0.000 0.241 34 Q C 0.650 176.688 176.000 0.063 0.000 0.948 34 Q CA -0.174 55.673 55.803 0.073 0.000 0.886 34 Q CB 2.072 30.857 28.738 0.079 0.000 1.227 34 Q HN 0.702 nan 8.270 nan 0.000 0.457 35 I N -3.178 117.428 120.570 0.060 0.000 3.023 35 I HA 0.599 4.771 4.170 0.003 0.000 0.312 35 I C 0.824 176.998 176.117 0.095 0.000 1.056 35 I CA -1.402 59.957 61.300 0.098 0.000 1.033 35 I CB 1.564 39.642 38.000 0.129 0.000 1.233 35 I HN 0.539 nan 8.210 nan 0.000 0.462 36 G N 3.889 112.799 108.800 0.184 0.000 3.353 36 G HA2 0.356 4.318 3.960 0.003 0.000 0.247 36 G HA3 0.356 4.318 3.960 0.003 0.000 0.247 36 G C 0.024 174.984 174.900 0.100 0.000 1.025 36 G CA -0.300 44.901 45.100 0.169 0.000 1.863 36 G HN 0.395 nan 8.290 nan 0.000 0.635 37 L N 0.370 121.553 121.223 -0.066 0.000 2.326 37 L HA 0.289 4.631 4.340 0.003 0.000 0.278 37 L C -0.114 176.736 176.870 -0.034 0.000 1.092 37 L CA -0.912 53.834 54.840 -0.158 0.000 0.810 37 L CB 1.402 43.319 42.059 -0.238 0.000 1.153 37 L HN 0.050 nan 8.230 nan 0.000 0.439 38 D N 1.993 122.382 120.400 -0.018 0.000 2.347 38 D HA 0.217 4.859 4.640 0.003 0.000 0.235 38 D C 1.189 177.492 176.300 0.005 0.000 1.149 38 D CA -0.132 53.879 54.000 0.018 0.000 0.850 38 D CB 1.497 42.315 40.800 0.030 0.000 1.061 38 D HN 0.545 nan 8.370 nan 0.000 0.487 39 R N 4.420 124.932 120.500 0.021 0.000 2.185 39 R HA -0.199 4.143 4.340 0.003 0.000 0.247 39 R C 1.764 178.065 176.300 0.001 0.000 1.159 39 R CA 1.781 57.886 56.100 0.009 0.000 0.988 39 R CB -1.011 29.300 30.300 0.018 0.000 0.871 39 R HN 0.577 nan 8.270 nan 0.000 0.458 40 K N -0.124 120.281 120.400 0.009 0.000 2.228 40 K HA -0.050 4.272 4.320 0.003 0.000 0.202 40 K C 2.142 178.744 176.600 0.003 0.000 1.051 40 K CA 1.653 57.942 56.287 0.004 0.000 0.960 40 K CB 0.277 32.782 32.500 0.009 0.000 0.743 40 K HN 0.660 nan 8.250 nan 0.000 0.458 41 T N -2.928 111.629 114.554 0.004 0.000 3.044 41 T HA 0.165 4.517 4.350 0.003 0.000 0.250 41 T C 1.448 176.145 174.700 -0.006 0.000 1.081 41 T CA 0.523 62.626 62.100 0.005 0.000 1.040 41 T CB 0.370 69.247 68.868 0.015 0.000 0.962 41 T HN 0.302 nan 8.240 nan 0.000 0.506 42 G N 0.910 109.699 108.800 -0.018 0.000 2.166 42 G HA2 -0.203 3.759 3.960 0.003 0.000 0.260 42 G HA3 -0.203 3.759 3.960 0.003 0.000 0.260 42 G C -0.239 174.621 174.900 -0.066 0.000 0.986 42 G CA 0.453 45.532 45.100 -0.034 0.000 0.683 42 G HN 0.777 nan 8.290 nan 0.000 0.527 43 D N -1.844 118.510 120.400 -0.077 0.000 2.677 43 D HA 0.582 5.224 4.640 0.003 0.000 0.298 43 D C -0.157 176.068 176.300 -0.124 0.000 1.250 43 D CA -0.951 52.986 54.000 -0.105 0.000 0.888 43 D CB 0.414 41.220 40.800 0.010 0.000 1.397 43 D HN -0.108 nan 8.370 nan 0.000 0.461 44 F N 1.152 121.115 119.950 0.021 0.000 2.572 44 F HA 0.286 4.814 4.527 0.001 0.000 0.370 44 F C 1.809 177.621 175.800 0.020 0.000 1.103 44 F CA 0.346 58.358 58.000 0.020 0.000 1.286 44 F CB 0.610 39.618 39.000 0.015 0.000 1.105 44 F HN 0.465 nan 8.300 nan 0.000 0.583 45 A N 3.003 125.944 122.820 0.201 0.000 1.917 45 A HA 0.213 4.535 4.320 0.003 0.000 0.219 45 A C 1.267 178.919 177.584 0.113 0.000 1.182 45 A CA 1.878 53.988 52.037 0.121 0.000 0.633 45 A CB -0.920 18.138 19.000 0.098 0.000 0.819 45 A HN 1.010 nan 8.150 nan 0.000 0.448 46 G N -4.778 104.103 108.800 0.134 0.000 2.506 46 G HA2 0.514 4.476 3.960 0.003 0.000 0.292 46 G HA3 0.514 4.476 3.960 0.003 0.000 0.292 46 G C -0.019 174.911 174.900 0.050 0.000 1.425 46 G CA 0.392 45.543 45.100 0.084 0.000 0.788 46 G HN 0.635 nan 8.290 nan 0.000 0.490 47 K N -0.948 119.455 120.400 0.005 0.000 2.476 47 K HA 0.560 4.882 4.320 0.003 0.000 0.196 47 K C 1.052 177.618 176.600 -0.057 0.000 1.025 47 K CA 1.230 57.483 56.287 -0.057 0.000 1.138 47 K CB -0.436 32.036 32.500 -0.048 0.000 0.860 47 K HN 1.444 nan 8.250 nan 0.000 0.515 48 T N -3.678 110.862 114.554 -0.023 0.000 2.918 48 T HA 0.474 4.827 4.350 0.003 0.000 0.286 48 T C 0.991 175.690 174.700 -0.003 0.000 1.026 48 T CA -0.484 61.608 62.100 -0.015 0.000 1.031 48 T CB 1.456 70.325 68.868 0.001 0.000 1.046 48 T HN 0.011 nan 8.240 nan 0.000 0.479 49 I N 1.081 121.653 120.570 0.004 0.000 2.335 49 I HA -0.067 4.105 4.170 0.003 0.000 0.251 49 I C 2.047 178.201 176.117 0.062 0.000 1.129 49 I CA 1.657 62.975 61.300 0.029 0.000 1.402 49 I CB -0.570 37.453 38.000 0.039 0.000 1.069 49 I HN 0.833 nan 8.210 nan 0.000 0.424 50 E N 0.441 120.668 120.200 0.046 0.000 2.047 50 E HA -0.208 4.144 4.350 0.003 0.000 0.191 50 E C 2.127 178.752 176.600 0.042 0.000 0.987 50 E CA 1.704 58.130 56.400 0.042 0.000 0.799 50 E CB -0.246 29.468 29.700 0.022 0.000 0.752 50 E HN 0.578 nan 8.360 nan 0.000 0.449 51 E N 0.639 120.862 120.200 0.039 0.000 2.031 51 E HA -0.201 4.151 4.350 0.003 0.000 0.193 51 E C 2.234 178.875 176.600 0.068 0.000 0.994 51 E CA 1.106 57.534 56.400 0.046 0.000 0.800 51 E CB -0.105 29.623 29.700 0.047 0.000 0.752 51 E HN 0.280 nan 8.360 nan 0.000 0.447 52 Q N 0.303 120.152 119.800 0.082 0.000 2.124 52 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 52 Q C 2.368 178.441 176.000 0.122 0.000 0.977 52 Q CA 1.314 57.188 55.803 0.119 0.000 0.850 52 Q CB -0.019 28.782 28.738 0.106 0.000 0.901 52 Q HN 0.114 nan 8.270 nan 0.000 0.429 53 S N 0.742 116.521 115.700 0.133 0.000 2.371 53 S HA -0.091 4.381 4.470 0.003 0.000 0.224 53 S C 1.745 176.412 174.600 0.111 0.000 1.029 53 S CA 0.927 59.250 58.200 0.205 0.000 0.978 53 S CB -0.020 63.367 63.200 0.311 0.000 0.833 53 S HN 0.269 nan 8.310 nan 0.000 0.466 54 K N 0.940 121.370 120.400 0.050 0.000 2.009 54 K HA -0.172 4.150 4.320 0.003 0.000 0.210 54 K C 2.445 179.030 176.600 -0.024 0.000 1.049 54 K CA 1.501 57.781 56.287 -0.011 0.000 0.929 54 K CB -0.250 32.240 32.500 -0.016 0.000 0.714 54 K HN 0.125 nan 8.250 nan 0.000 0.440 55 Q N 1.070 120.877 119.800 0.012 0.000 2.135 55 Q HA -0.176 4.166 4.340 0.003 0.000 0.204 55 Q C 2.040 178.040 176.000 0.000 0.000 0.981 55 Q CA 2.009 57.817 55.803 0.008 0.000 0.856 55 Q CB -0.545 28.225 28.738 0.054 0.000 0.902 55 Q HN 0.345 nan 8.270 nan 0.000 0.425 56 V N -0.549 119.392 119.914 0.045 0.000 2.295 56 V HA -0.265 3.857 4.120 0.003 0.000 0.246 56 V C 2.079 178.180 176.094 0.011 0.000 1.049 56 V CA 2.533 64.870 62.300 0.062 0.000 1.024 56 V CB -0.620 31.280 31.823 0.129 0.000 0.648 56 V HN 0.309 nan 8.190 nan 0.000 0.447 57 M N -0.065 119.522 119.600 -0.022 0.000 2.229 57 M HA -0.088 4.394 4.480 0.003 0.000 0.264 57 M C 2.184 178.339 176.300 -0.242 0.000 1.063 57 M CA 1.998 57.218 55.300 -0.133 0.000 1.114 57 M CB -1.502 30.978 32.600 -0.201 0.000 1.387 57 M HN 0.565 nan 8.290 nan 0.000 0.420 58 T N 0.990 115.390 114.554 -0.256 0.000 2.812 58 T HA -0.063 4.289 4.350 0.003 0.000 0.264 58 T C 1.703 176.084 174.700 -0.532 0.000 1.042 58 T CA 1.182 63.000 62.100 -0.470 0.000 1.140 58 T CB -0.200 68.431 68.868 -0.396 0.000 0.870 58 T HN 0.291 nan 8.240 nan 0.000 0.445 59 N N 1.449 120.019 118.700 -0.217 0.000 2.069 59 N HA 0.001 4.743 4.740 0.003 0.000 0.191 59 N C 1.839 177.328 175.510 -0.034 0.000 1.031 59 N CA 0.910 53.925 53.050 -0.060 0.000 0.852 59 N CB -0.645 37.856 38.487 0.024 0.000 1.018 59 N HN 0.311 nan 8.380 nan 0.000 0.423 60 L N 1.033 122.226 121.223 -0.050 0.000 2.083 60 L HA -0.154 4.188 4.340 0.003 0.000 0.209 60 L C 2.456 179.303 176.870 -0.039 0.000 1.083 60 L CA 1.114 55.950 54.840 -0.006 0.000 0.752 60 L CB -0.310 41.760 42.059 0.018 0.000 0.899 60 L HN 0.225 nan 8.230 nan 0.000 0.433 61 K N -0.404 119.900 120.400 -0.160 0.000 2.020 61 K HA -0.252 4.070 4.320 0.003 0.000 0.212 61 K C 2.249 178.851 176.600 0.004 0.000 1.050 61 K CA 1.904 58.093 56.287 -0.162 0.000 0.929 61 K CB -0.244 32.057 32.500 -0.332 0.000 0.714 61 K HN 0.098 nan 8.250 nan 0.000 0.443 62 Y N 0.629 120.915 120.300 -0.023 0.000 2.224 62 Y HA -0.165 4.387 4.550 0.003 0.000 0.289 62 Y C 2.349 178.248 175.900 -0.002 0.000 1.146 62 Y CA 0.546 58.638 58.100 -0.014 0.000 1.182 62 Y CB -0.822 37.631 38.460 -0.011 0.000 0.983 62 Y HN -0.097 nan 8.280 nan 0.000 0.524 63 V N -0.261 119.747 119.914 0.156 0.000 2.358 63 V HA -0.264 3.858 4.120 0.003 0.000 0.246 63 V C 2.383 178.526 176.094 0.080 0.000 1.047 63 V CA 1.404 63.767 62.300 0.106 0.000 1.035 63 V CB -0.832 31.049 31.823 0.096 0.000 0.658 63 V HN 0.303 nan 8.190 nan 0.000 0.452 64 L N -0.343 120.922 121.223 0.070 0.000 2.017 64 L HA -0.211 4.131 4.340 0.003 0.000 0.208 64 L C 2.549 179.446 176.870 0.046 0.000 1.073 64 L CA 1.873 56.743 54.840 0.051 0.000 0.745 64 L CB -0.541 41.542 42.059 0.041 0.000 0.894 64 L HN 0.343 nan 8.230 nan 0.000 0.432 65 E N -0.603 119.633 120.200 0.060 0.000 2.107 65 E HA -0.245 4.107 4.350 0.003 0.000 0.191 65 E C 2.020 178.643 176.600 0.038 0.000 0.982 65 E CA 0.841 57.270 56.400 0.049 0.000 0.809 65 E CB 0.044 29.786 29.700 0.069 0.000 0.756 65 E HN 0.300 nan 8.360 nan 0.000 0.459 66 E N 1.145 121.373 120.200 0.047 0.000 2.118 66 E HA -0.169 4.183 4.350 0.003 0.000 0.195 66 E C 1.690 178.305 176.600 0.025 0.000 0.992 66 E CA 1.437 57.853 56.400 0.028 0.000 0.804 66 E CB -0.197 29.521 29.700 0.030 0.000 0.741 66 E HN 0.226 nan 8.360 nan 0.000 0.458 67 A N -0.868 121.971 122.820 0.033 0.000 2.168 67 A HA 0.261 4.583 4.320 0.003 0.000 0.215 67 A C 1.901 179.498 177.584 0.021 0.000 1.152 67 A CA 1.267 53.322 52.037 0.030 0.000 0.716 67 A CB -0.616 18.407 19.000 0.038 0.000 0.794 67 A HN 0.588 nan 8.150 nan 0.000 0.465 68 G N -1.684 107.126 108.800 0.017 0.000 2.176 68 G HA2 -0.211 3.751 3.960 0.003 0.000 0.232 68 G HA3 -0.211 3.751 3.960 0.003 0.000 0.232 68 G C 0.585 175.489 174.900 0.006 0.000 0.986 68 G CA 0.677 45.783 45.100 0.010 0.000 0.643 68 G HN 0.747 nan 8.290 nan 0.000 0.522 69 S N -0.749 114.956 115.700 0.009 0.000 2.521 69 S HA 0.915 5.387 4.470 0.003 0.000 0.278 69 S C 0.609 175.208 174.600 -0.001 0.000 1.140 69 S CA 0.972 59.172 58.200 -0.000 0.000 1.028 69 S CB 1.231 64.432 63.200 0.002 0.000 1.203 69 S HN 1.890 nan 8.310 nan 0.000 0.491 70 S N -0.665 115.029 115.700 -0.009 0.000 2.636 70 S HA 0.342 4.814 4.470 0.003 0.000 0.268 70 S C 0.496 175.093 174.600 -0.005 0.000 1.159 70 S CA -0.752 57.440 58.200 -0.014 0.000 0.815 70 S CB 0.324 63.503 63.200 -0.034 0.000 1.130 70 S HN 0.453 nan 8.310 nan 0.000 0.471 71 M N 1.245 120.840 119.600 -0.008 0.000 2.159 71 M HA -0.046 4.436 4.480 0.003 0.000 0.263 71 M C 0.931 177.279 176.300 0.080 0.000 1.063 71 M CA 1.548 56.899 55.300 0.086 0.000 1.110 71 M CB -1.579 30.970 32.600 -0.085 0.000 1.374 71 M HN 0.709 nan 8.290 nan 0.000 0.411 72 D N 0.607 120.922 120.400 -0.142 0.000 2.263 72 D HA -0.097 4.545 4.640 0.003 0.000 0.208 72 D C 1.241 177.092 176.300 -0.749 0.000 0.971 72 D CA 1.011 54.709 54.000 -0.502 0.000 0.867 72 D CB -0.042 40.612 40.800 -0.244 0.000 0.929 72 D HN 0.409 nan 8.370 nan 0.000 0.492 73 K N 0.189 120.405 120.400 -0.306 0.000 2.397 73 K HA 0.161 4.483 4.320 0.003 0.000 0.202 73 K C -0.096 176.482 176.600 -0.037 0.000 1.022 73 K CA -0.159 56.029 56.287 -0.164 0.000 1.141 73 K CB 1.502 33.953 32.500 -0.081 0.000 0.857 73 K HN -0.119 nan 8.250 nan 0.000 0.514 74 V N 1.788 121.731 119.914 0.048 0.000 2.470 74 V HA -0.035 4.087 4.120 0.003 0.000 0.276 74 V C 1.307 177.512 176.094 0.184 0.000 1.040 74 V CA 0.174 62.563 62.300 0.149 0.000 1.008 74 V CB 1.348 33.309 31.823 0.231 0.000 0.990 74 V HN 0.031 nan 8.190 nan 0.000 0.477 75 V N 3.997 123.949 119.914 0.064 0.000 2.825 75 V HA 0.180 4.302 4.120 0.003 0.000 0.246 75 V C 0.530 176.621 176.094 -0.006 0.000 1.068 75 V CA 0.974 63.292 62.300 0.032 0.000 1.088 75 V CB 0.153 31.975 31.823 -0.001 0.000 0.733 75 V HN 0.879 nan 8.190 nan 0.000 0.468 76 K N 0.562 120.963 120.400 0.001 0.000 2.557 76 K HA 0.493 4.815 4.320 0.003 0.000 0.261 76 K C -0.743 175.891 176.600 0.057 0.000 0.932 76 K CA 0.019 56.314 56.287 0.013 0.000 0.829 76 K CB 1.993 34.508 32.500 0.025 0.000 1.358 76 K HN 0.209 nan 8.250 nan 0.000 0.430 77 T N -0.908 113.700 114.554 0.088 0.000 2.916 77 T HA 0.720 5.072 4.350 0.003 0.000 0.292 77 T C -0.863 173.927 174.700 0.149 0.000 1.064 77 T CA -0.712 61.489 62.100 0.167 0.000 1.011 77 T CB 1.738 70.791 68.868 0.308 0.000 1.152 77 T HN 0.383 nan 8.240 nan 0.000 0.510 78 T N 1.389 116.040 114.554 0.162 0.000 2.847 78 T HA 0.504 4.856 4.350 0.003 0.000 0.291 78 T C -0.586 174.173 174.700 0.098 0.000 0.998 78 T CA -0.552 61.633 62.100 0.142 0.000 0.967 78 T CB 0.234 69.202 68.868 0.167 0.000 0.954 78 T HN 0.918 nan 8.240 nan 0.000 0.441 79 C N 4.806 124.124 119.300 0.029 0.000 2.273 79 C HA 0.687 5.149 4.460 0.003 0.000 0.328 79 C C -0.250 174.518 174.990 -0.370 0.000 1.275 79 C CA -1.060 57.883 59.018 -0.125 0.000 1.704 79 C CB -1.042 26.646 27.740 -0.086 0.000 2.326 79 C HN 0.684 nan 8.230 nan 0.000 0.517 80 L N 4.542 125.485 121.223 -0.467 0.000 2.322 80 L HA 0.666 5.008 4.340 0.003 0.000 0.281 80 L C -0.141 176.415 176.870 -0.523 0.000 1.014 80 L CA -0.093 54.331 54.840 -0.694 0.000 0.815 80 L CB 0.724 42.427 42.059 -0.593 0.000 1.247 80 L HN 0.498 nan 8.230 nan 0.000 0.421 81 L N 1.774 122.710 121.223 -0.479 0.000 2.334 81 L HA 0.645 4.987 4.340 0.003 0.000 0.273 81 L C 1.166 177.912 176.870 -0.207 0.000 1.013 81 L CA -0.586 54.068 54.840 -0.309 0.000 0.816 81 L CB 1.881 43.803 42.059 -0.228 0.000 1.278 81 L HN 0.792 nan 8.230 nan 0.000 0.431 82 A N 0.786 123.519 122.820 -0.145 0.000 1.969 82 A HA -0.076 4.246 4.320 0.003 0.000 0.218 82 A C 0.473 178.017 177.584 -0.067 0.000 1.169 82 A CA 1.287 53.268 52.037 -0.094 0.000 0.635 82 A CB -0.198 18.751 19.000 -0.085 0.000 0.810 82 A HN 0.740 nan 8.150 nan 0.000 0.445 83 D N -1.950 118.413 120.400 -0.063 0.000 2.788 83 D HA 0.371 5.013 4.640 0.003 0.000 0.247 83 D C 0.260 176.552 176.300 -0.014 0.000 1.236 83 D CA -0.633 53.348 54.000 -0.031 0.000 0.898 83 D CB 1.171 41.958 40.800 -0.021 0.000 1.401 83 D HN -0.047 nan 8.370 nan 0.000 0.549 84 I N 3.342 123.908 120.570 -0.005 0.000 2.546 84 I HA -0.091 4.081 4.170 0.003 0.000 0.255 84 I C 1.736 177.889 176.117 0.060 0.000 1.163 84 I CA 0.998 62.304 61.300 0.010 0.000 1.457 84 I CB 0.221 38.207 38.000 -0.024 0.000 1.092 84 I HN 0.264 nan 8.210 nan 0.000 0.434 85 K N 0.379 120.807 120.400 0.046 0.000 2.515 85 K HA -0.081 4.241 4.320 0.003 0.000 0.196 85 K C 0.887 177.544 176.600 0.096 0.000 1.038 85 K CA 0.631 56.958 56.287 0.067 0.000 0.967 85 K CB -0.446 32.076 32.500 0.037 0.000 0.780 85 K HN 0.386 nan 8.250 nan 0.000 0.483 86 D N -0.156 120.302 120.400 0.097 0.000 2.349 86 D HA -0.044 4.598 4.640 0.003 0.000 0.224 86 D C 1.273 177.684 176.300 0.185 0.000 1.029 86 D CA -0.023 54.041 54.000 0.107 0.000 0.879 86 D CB -0.167 40.671 40.800 0.062 0.000 0.906 86 D HN 0.072 nan 8.370 nan 0.000 0.528 87 F N 1.769 121.751 119.950 0.054 0.000 2.126 87 F HA -0.138 4.391 4.527 0.003 0.000 0.299 87 F C 2.165 178.039 175.800 0.122 0.000 1.096 87 F CA 1.891 59.948 58.000 0.093 0.000 1.255 87 F CB -0.326 38.701 39.000 0.045 0.000 0.997 87 F HN 0.002 nan 8.300 nan 0.000 0.479 88 G N -0.270 108.573 108.800 0.072 0.000 2.414 88 G HA2 -0.177 3.785 3.960 0.003 0.000 0.215 88 G HA3 -0.177 3.785 3.960 0.003 0.000 0.215 88 G C 1.787 176.642 174.900 -0.074 0.000 1.188 88 G CA 1.053 46.120 45.100 -0.055 0.000 0.783 88 G HN 0.319 nan 8.290 nan 0.000 0.537 89 V N 0.713 120.629 119.914 0.004 0.000 2.252 89 V HA -0.223 3.899 4.120 0.003 0.000 0.249 89 V C 2.386 178.477 176.094 -0.005 0.000 1.056 89 V CA 2.203 64.508 62.300 0.007 0.000 1.022 89 V CB -0.700 31.150 31.823 0.044 0.000 0.641 89 V HN 0.404 nan 8.190 nan 0.000 0.445 90 F N 1.584 121.481 119.950 -0.088 0.000 2.134 90 F HA -0.189 4.341 4.527 0.005 0.000 0.299 90 F C 2.303 178.038 175.800 -0.107 0.000 1.097 90 F CA 2.137 60.089 58.000 -0.080 0.000 1.264 90 F CB -0.524 38.429 39.000 -0.078 0.000 1.001 90 F HN 0.167 nan 8.300 nan 0.000 0.479 91 N N 0.867 119.313 118.700 -0.423 0.000 2.084 91 N HA -0.124 4.618 4.740 0.003 0.000 0.190 91 N C 2.204 177.520 175.510 -0.323 0.000 1.030 91 N CA 1.631 54.364 53.050 -0.529 0.000 0.849 91 N CB -1.125 36.998 38.487 -0.607 0.000 1.012 91 N HN 0.445 nan 8.380 nan 0.000 0.423 92 G N 1.072 109.735 108.800 -0.228 0.000 2.513 92 G HA2 -0.231 3.731 3.960 0.003 0.000 0.219 92 G HA3 -0.231 3.731 3.960 0.003 0.000 0.219 92 G C 1.745 176.552 174.900 -0.154 0.000 1.160 92 G CA 0.964 45.978 45.100 -0.144 0.000 0.767 92 G HN 0.396 nan 8.290 nan 0.000 0.571 93 I N -1.080 119.365 120.570 -0.208 0.000 2.252 93 I HA -0.099 4.073 4.170 0.003 0.000 0.245 93 I C 2.416 178.383 176.117 -0.249 0.000 1.102 93 I CA 0.939 62.120 61.300 -0.198 0.000 1.385 93 I CB -0.249 37.658 38.000 -0.154 0.000 1.064 93 I HN 0.240 nan 8.210 nan 0.000 0.414 94 Y N 1.616 121.575 120.300 -0.568 0.000 2.165 94 Y HA -0.312 4.239 4.550 0.003 0.000 0.286 94 Y C 2.501 178.301 175.900 -0.167 0.000 1.155 94 Y CA 1.582 59.410 58.100 -0.454 0.000 1.164 94 Y CB -0.213 37.821 38.460 -0.711 0.000 0.978 94 Y HN 0.131 nan 8.280 nan 0.000 0.513 95 A N 0.215 123.039 122.820 0.008 0.000 1.858 95 A HA -0.217 4.105 4.320 0.003 0.000 0.216 95 A C 2.041 179.596 177.584 -0.048 0.000 1.190 95 A CA 1.880 53.932 52.037 0.024 0.000 0.617 95 A CB -0.882 18.118 19.000 0.001 0.000 0.827 95 A HN 0.594 nan 8.150 nan 0.000 0.443 96 E N -0.298 119.848 120.200 -0.090 0.000 2.114 96 E HA -0.217 4.135 4.350 0.003 0.000 0.199 96 E C 2.269 178.777 176.600 -0.154 0.000 1.008 96 E CA 1.272 57.611 56.400 -0.102 0.000 0.810 96 E CB -0.322 29.316 29.700 -0.104 0.000 0.739 96 E HN 0.631 nan 8.360 nan 0.000 0.456 97 A N 0.229 122.896 122.820 -0.256 0.000 1.877 97 A HA -0.162 4.160 4.320 0.003 0.000 0.216 97 A C 1.782 179.080 177.584 -0.478 0.000 1.186 97 A CA 1.354 53.135 52.037 -0.428 0.000 0.620 97 A CB -0.518 18.098 19.000 -0.641 0.000 0.822 97 A HN 0.223 nan 8.150 nan 0.000 0.443 98 F N -0.982 118.821 119.950 -0.244 0.000 2.698 98 F HA 0.333 4.861 4.527 0.003 0.000 0.295 98 F C 2.041 177.805 175.800 -0.059 0.000 1.124 98 F CA 0.347 58.254 58.000 -0.156 0.000 1.426 98 F CB -0.332 38.528 39.000 -0.233 0.000 1.120 98 F HN 0.473 nan 8.300 nan 0.000 0.583 99 G N 1.183 110.026 108.800 0.073 0.000 2.634 99 G HA2 -0.414 3.548 3.960 0.003 0.000 0.318 99 G HA3 -0.414 3.548 3.960 0.003 0.000 0.318 99 G C 1.111 176.054 174.900 0.071 0.000 1.207 99 G CA 0.762 45.891 45.100 0.049 0.000 0.987 99 G HN 0.282 nan 8.290 nan 0.000 0.547 100 N N 1.190 119.936 118.700 0.076 0.000 2.336 100 N HA 0.092 4.834 4.740 0.003 0.000 0.189 100 N C 0.616 176.180 175.510 0.091 0.000 1.113 100 N CA 0.662 53.750 53.050 0.063 0.000 0.858 100 N CB 0.059 38.574 38.487 0.046 0.000 0.970 100 N HN 0.666 nan 8.380 nan 0.000 0.471 101 H N 1.585 120.682 119.070 0.044 0.000 2.683 101 H HA 0.223 4.781 4.556 0.003 0.000 0.339 101 H C -0.409 174.903 175.328 -0.028 0.000 1.081 101 H CA 0.426 56.489 56.048 0.025 0.000 1.432 101 H CB 0.424 30.231 29.762 0.075 0.000 1.462 101 H HN -0.205 nan 8.280 nan 0.000 0.557 102 K N 6.678 126.649 120.400 -0.716 0.000 2.701 102 K HA 0.253 4.575 4.320 0.003 0.000 0.212 102 K C -2.642 173.599 176.600 -0.598 0.000 1.035 102 K CA -1.709 54.296 56.287 -0.470 0.000 1.048 102 K CB 1.445 33.822 32.500 -0.205 0.000 1.234 102 K HN 0.543 nan 8.250 nan 0.000 0.540 103 P HA 0.068 nan 4.420 nan 0.000 0.273 103 P C -0.481 176.697 177.300 -0.202 0.000 1.250 103 P CA -0.498 62.341 63.100 -0.434 0.000 0.793 103 P CB 0.578 32.009 31.700 -0.449 0.000 1.011 104 A N 1.415 124.169 122.820 -0.110 0.000 2.425 104 A HA 0.434 4.756 4.320 0.003 0.000 0.242 104 A C 0.273 177.848 177.584 -0.016 0.000 1.077 104 A CA 0.163 52.172 52.037 -0.047 0.000 0.781 104 A CB -0.204 18.784 19.000 -0.020 0.000 1.020 104 A HN 0.591 nan 8.150 nan 0.000 0.494 105 R N 0.241 120.746 120.500 0.008 0.000 2.651 105 R HA 0.622 4.964 4.340 0.003 0.000 0.278 105 R C -1.111 175.220 176.300 0.051 0.000 1.010 105 R CA -0.204 55.915 56.100 0.032 0.000 0.896 105 R CB 1.942 32.240 30.300 -0.004 0.000 1.211 105 R HN 1.046 nan 8.270 nan 0.000 0.456 106 A N 2.191 125.061 122.820 0.083 0.000 2.365 106 A HA 0.717 5.040 4.320 0.003 0.000 0.318 106 A C -1.420 176.258 177.584 0.156 0.000 1.091 106 A CA -0.617 51.489 52.037 0.116 0.000 0.763 106 A CB 1.570 20.648 19.000 0.131 0.000 1.248 106 A HN 0.796 nan 8.150 nan 0.000 0.442 107 C N 2.893 122.309 119.300 0.193 0.000 2.782 107 C HA 0.927 5.389 4.460 0.003 0.000 0.328 107 C C -1.484 173.655 174.990 0.248 0.000 1.145 107 C CA -0.873 58.247 59.018 0.169 0.000 1.358 107 C CB -0.040 27.819 27.740 0.199 0.000 1.841 107 C HN 1.364 nan 8.230 nan 0.000 0.477 108 F N 2.977 122.907 119.950 -0.033 0.000 2.773 108 F HA 0.823 5.351 4.527 0.002 0.000 0.314 108 F C -0.526 175.240 175.800 -0.057 0.000 1.160 108 F CA -0.618 57.348 58.000 -0.056 0.000 0.920 108 F CB 0.738 39.709 39.000 -0.049 0.000 1.323 108 F HN 0.815 nan 8.300 nan 0.000 0.457 109 A N 1.456 124.308 122.820 0.054 0.000 2.301 109 A HA 0.847 5.169 4.320 0.003 0.000 0.298 109 A C -0.224 177.437 177.584 0.129 0.000 1.185 109 A CA -0.070 51.945 52.037 -0.037 0.000 0.830 109 A CB 0.267 19.263 19.000 -0.007 0.000 1.112 109 A HN 1.532 nan 8.150 nan 0.000 0.508 110 A N 1.351 124.167 122.820 -0.006 0.000 2.282 110 A HA 0.653 4.975 4.320 0.003 0.000 0.319 110 A C 1.349 178.968 177.584 0.059 0.000 1.121 110 A CA 0.064 52.177 52.037 0.126 0.000 0.836 110 A CB 0.389 19.422 19.000 0.056 0.000 1.146 110 A HN 1.908 nan 8.150 nan 0.000 0.494 111 A N 0.389 123.250 122.820 0.068 0.000 1.933 111 A HA 0.416 4.738 4.320 0.003 0.000 0.218 111 A C 1.112 178.704 177.584 0.013 0.000 1.175 111 A CA 2.075 54.132 52.037 0.033 0.000 0.628 111 A CB -0.447 18.571 19.000 0.030 0.000 0.814 111 A HN 2.487 nan 8.150 nan 0.000 0.444 112 A N -2.314 120.515 122.820 0.014 0.000 2.583 112 A HA 0.601 4.923 4.320 0.003 0.000 0.292 112 A C -1.214 176.370 177.584 0.000 0.000 1.045 112 A CA -0.611 51.425 52.037 -0.002 0.000 0.672 112 A CB 0.277 19.278 19.000 0.001 0.000 1.283 112 A HN 0.322 nan 8.150 nan 0.000 0.419 113 L N 0.790 122.007 121.223 -0.009 0.000 2.323 113 L HA 0.592 4.934 4.340 0.003 0.000 0.265 113 L C -2.312 174.572 176.870 0.024 0.000 1.012 113 L CA -2.400 52.440 54.840 -0.001 0.000 0.820 113 L CB 2.089 44.138 42.059 -0.017 0.000 1.334 113 L HN 0.458 nan 8.230 nan 0.000 0.427 114 P HA 0.009 nan 4.420 nan 0.000 0.264 114 P C -0.543 176.827 177.300 0.116 0.000 1.183 114 P CA 0.171 63.298 63.100 0.046 0.000 0.763 114 P CB 0.242 31.951 31.700 0.014 0.000 0.807 115 K N 1.981 122.451 120.400 0.117 0.000 3.281 115 K HA -0.198 4.124 4.320 0.003 0.000 0.295 115 K C 0.916 177.639 176.600 0.206 0.000 1.233 115 K CA 0.673 57.084 56.287 0.206 0.000 0.866 115 K CB -2.296 30.374 32.500 0.283 0.000 1.265 115 K HN 0.993 nan 8.250 nan 0.000 0.482 116 G N -0.239 108.600 108.800 0.065 0.000 2.225 116 G HA2 -0.290 3.672 3.960 0.003 0.000 0.267 116 G HA3 -0.290 3.672 3.960 0.003 0.000 0.267 116 G C 0.281 175.076 174.900 -0.175 0.000 1.024 116 G CA 0.615 45.682 45.100 -0.056 0.000 0.784 116 G HN 0.908 nan 8.290 nan 0.000 0.507 117 A N -0.790 122.013 122.820 -0.028 0.000 2.483 117 A HA 0.595 4.917 4.320 0.003 0.000 0.238 117 A C 1.495 179.011 177.584 -0.112 0.000 1.070 117 A CA 0.583 52.590 52.037 -0.050 0.000 0.770 117 A CB 0.266 19.403 19.000 0.228 0.000 1.008 117 A HN 0.806 nan 8.150 nan 0.000 0.497 118 L N 1.717 122.857 121.223 -0.139 0.000 2.446 118 L HA 0.195 4.537 4.340 0.003 0.000 0.219 118 L C 0.366 177.173 176.870 -0.106 0.000 1.116 118 L CA 0.455 55.226 54.840 -0.114 0.000 0.844 118 L CB -0.048 41.947 42.059 -0.107 0.000 0.970 118 L HN 0.524 nan 8.230 nan 0.000 0.457 119 V N -0.473 119.393 119.914 -0.080 0.000 3.000 119 V HA 0.432 4.554 4.120 0.003 0.000 0.300 119 V C -1.867 174.182 176.094 -0.075 0.000 1.251 119 V CA -0.468 61.745 62.300 -0.145 0.000 0.972 119 V CB 2.706 34.443 31.823 -0.144 0.000 1.065 119 V HN 0.168 nan 8.190 nan 0.000 0.431 120 E N 3.715 123.836 120.200 -0.131 0.000 2.290 120 E HA 0.735 5.087 4.350 0.003 0.000 0.274 120 E C -2.162 174.405 176.600 -0.056 0.000 0.889 120 E CA -0.537 55.831 56.400 -0.052 0.000 0.760 120 E CB 2.478 32.150 29.700 -0.048 0.000 1.206 120 E HN 0.601 nan 8.360 nan 0.000 0.419 121 V N 3.888 123.829 119.914 0.046 0.000 2.638 121 V HA 0.350 4.472 4.120 0.003 0.000 0.306 121 V C -0.486 175.685 176.094 0.128 0.000 1.052 121 V CA -0.732 61.639 62.300 0.117 0.000 0.885 121 V CB 1.731 33.710 31.823 0.260 0.000 0.999 121 V HN 0.754 nan 8.190 nan 0.000 0.424 122 E N 3.439 123.720 120.200 0.136 0.000 2.299 122 E HA 0.894 5.246 4.350 0.003 0.000 0.260 122 E C -0.756 175.943 176.600 0.165 0.000 0.944 122 E CA -0.785 55.698 56.400 0.138 0.000 0.815 122 E CB 2.378 32.151 29.700 0.122 0.000 1.252 122 E HN 0.827 nan 8.360 nan 0.000 0.418 123 C N -0.611 118.778 119.300 0.149 0.000 3.321 123 C HA 0.735 5.197 4.460 0.003 0.000 0.329 123 C C -0.995 174.041 174.990 0.078 0.000 1.394 123 C CA -0.931 58.167 59.018 0.132 0.000 1.291 123 C CB -0.228 27.613 27.740 0.168 0.000 1.606 123 C HN 0.849 nan 8.230 nan 0.000 0.463 124 I N 1.770 122.353 120.570 0.022 0.000 2.562 124 I HA 0.784 4.956 4.170 0.003 0.000 0.301 124 I C 0.490 176.554 176.117 -0.088 0.000 1.003 124 I CA -0.195 61.035 61.300 -0.117 0.000 1.127 124 I CB 1.852 39.752 38.000 -0.166 0.000 1.304 124 I HN 1.177 nan 8.210 nan 0.000 0.446 125 A N 2.945 125.675 122.820 -0.150 0.000 2.593 125 A HA 0.793 5.115 4.320 0.003 0.000 0.290 125 A C -0.802 176.719 177.584 -0.105 0.000 1.126 125 A CA -0.542 51.450 52.037 -0.075 0.000 0.695 125 A CB 2.036 21.026 19.000 -0.017 0.000 1.290 125 A HN 0.557 nan 8.150 nan 0.000 0.414 126 T N 0.124 114.644 114.554 -0.057 0.000 2.940 126 T HA 0.661 5.013 4.350 0.003 0.000 0.288 126 T C -0.164 174.519 174.700 -0.029 0.000 1.033 126 T CA -0.485 61.587 62.100 -0.046 0.000 1.033 126 T CB 0.329 69.180 68.868 -0.029 0.000 1.079 126 T HN 0.523 nan 8.240 nan 0.000 0.496 127 L N 0.000 121.212 121.223 -0.018 0.000 2.949 127 L HA 0.000 4.342 4.340 0.003 0.000 0.249 127 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 127 L CB 0.000 42.060 42.059 0.002 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502