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 2f0k_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTIKIM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.731 176.870 -0.232 0.000 1.165 7 L CA 0.000 54.734 54.840 -0.177 0.000 0.813 7 L CB 0.000 42.074 42.059 0.025 0.000 0.961 8 H N 1.906 121.054 119.070 0.131 0.000 2.495 8 H HA 0.440 4.986 4.556 -0.018 0.000 0.348 8 H C -0.773 174.621 175.328 0.110 0.000 1.113 8 H CA -0.758 55.352 56.048 0.102 0.000 1.195 8 H CB 2.502 32.329 29.762 0.109 0.000 1.521 8 H HN 0.353 nan 8.280 nan 0.000 0.509 9 K N 2.319 122.818 120.400 0.165 0.000 2.276 9 K HA 0.252 4.562 4.320 -0.018 0.000 0.283 9 K C -0.110 176.556 176.600 0.110 0.000 1.044 9 K CA -0.166 56.164 56.287 0.072 0.000 0.944 9 K CB 1.062 33.508 32.500 -0.091 0.000 1.012 9 K HN 0.574 nan 8.250 nan 0.000 0.472 10 E N 3.377 123.656 120.200 0.132 0.000 2.256 10 E HA 0.293 4.632 4.350 -0.018 0.000 0.267 10 E C -2.494 174.179 176.600 0.122 0.000 0.892 10 E CA -2.371 54.127 56.400 0.162 0.000 0.775 10 E CB 1.686 31.576 29.700 0.316 0.000 1.207 10 E HN 0.319 nan 8.360 nan 0.000 0.420 11 P HA 0.188 nan 4.420 nan 0.000 0.271 11 P C -1.241 176.111 177.300 0.087 0.000 1.218 11 P CA -0.076 63.060 63.100 0.059 0.000 0.780 11 P CB 0.997 32.715 31.700 0.031 0.000 0.901 12 A N 1.617 124.469 122.820 0.054 0.000 2.602 12 A HA 0.764 5.074 4.320 -0.018 0.000 0.290 12 A C -1.050 176.548 177.584 0.024 0.000 1.114 12 A CA -0.435 51.638 52.037 0.062 0.000 0.683 12 A CB 1.083 20.095 19.000 0.020 0.000 1.281 12 A HN 0.400 nan 8.150 nan 0.000 0.416 13 T N 1.169 115.740 114.554 0.027 0.000 2.848 13 T HA 0.487 4.827 4.350 -0.018 0.000 0.285 13 T C -0.468 174.239 174.700 0.012 0.000 0.995 13 T CA -0.338 61.772 62.100 0.017 0.000 0.970 13 T CB 1.114 69.996 68.868 0.023 0.000 0.976 13 T HN 0.785 nan 8.240 nan 0.000 0.441 14 L N 4.059 125.284 121.223 0.002 0.000 2.490 14 L HA 0.289 4.619 4.340 -0.018 0.000 0.274 14 L C 0.495 177.375 176.870 0.017 0.000 1.201 14 L CA 0.704 55.546 54.840 0.003 0.000 0.869 14 L CB -0.061 41.997 42.059 -0.003 0.000 1.123 14 L HN 0.762 nan 8.230 nan 0.000 0.484 15 I N 2.302 122.888 120.570 0.027 0.000 3.136 15 I HA 0.213 4.373 4.170 -0.018 0.000 0.262 15 I C 0.194 176.327 176.117 0.027 0.000 1.132 15 I CA -0.022 61.298 61.300 0.033 0.000 1.450 15 I CB 0.170 38.199 38.000 0.049 0.000 1.315 15 I HN 0.623 nan 8.210 nan 0.000 0.460 16 K N 0.749 121.167 120.400 0.030 0.000 2.569 16 K HA 0.593 4.903 4.320 -0.018 0.000 0.259 16 K C -1.509 175.107 176.600 0.027 0.000 0.932 16 K CA -0.531 55.771 56.287 0.025 0.000 0.833 16 K CB 1.790 34.306 32.500 0.027 0.000 1.340 16 K HN 0.049 nan 8.250 nan 0.000 0.429 17 A N 4.730 127.562 122.820 0.021 0.000 2.366 17 A HA 0.396 4.705 4.320 -0.018 0.000 0.272 17 A C 0.589 178.188 177.584 0.026 0.000 1.135 17 A CA -0.507 51.545 52.037 0.024 0.000 0.804 17 A CB 0.003 19.015 19.000 0.019 0.000 1.064 17 A HN 0.720 nan 8.150 nan 0.000 0.499 18 I N 0.224 120.812 120.570 0.030 0.000 3.039 18 I HA 0.159 4.318 4.170 -0.018 0.000 0.270 18 I C 0.327 176.459 176.117 0.024 0.000 1.150 18 I CA 0.984 62.299 61.300 0.026 0.000 1.448 18 I CB -0.363 37.653 38.000 0.025 0.000 1.197 18 I HN 0.587 nan 8.210 nan 0.000 0.450 19 D N -1.199 119.218 120.400 0.029 0.000 2.677 19 D HA 0.396 5.026 4.640 -0.018 0.000 0.298 19 D C 0.858 177.181 176.300 0.039 0.000 1.250 19 D CA 0.110 54.128 54.000 0.030 0.000 0.888 19 D CB 1.421 42.235 40.800 0.023 0.000 1.397 19 D HN -0.002 nan 8.370 nan 0.000 0.461 20 G N -0.268 108.557 108.800 0.041 0.000 2.450 20 G HA2 -0.196 3.754 3.960 -0.018 0.000 0.220 20 G HA3 -0.196 3.754 3.960 -0.018 0.000 0.220 20 G C 0.731 175.655 174.900 0.040 0.000 1.130 20 G CA 1.589 46.718 45.100 0.047 0.000 0.760 20 G HN 0.565 nan 8.290 nan 0.000 0.557 21 D N -1.500 118.918 120.400 0.031 0.000 2.433 21 D HA 0.126 4.755 4.640 -0.018 0.000 0.211 21 D C 0.279 176.602 176.300 0.038 0.000 1.114 21 D CA 0.035 54.052 54.000 0.028 0.000 0.837 21 D CB 0.054 40.867 40.800 0.022 0.000 0.984 21 D HN 0.059 nan 8.370 nan 0.000 0.505 22 T N 1.253 115.831 114.554 0.040 0.000 2.928 22 T HA 0.589 4.929 4.350 -0.018 0.000 0.296 22 T C -0.220 174.514 174.700 0.056 0.000 1.000 22 T CA -0.787 61.344 62.100 0.051 0.000 0.989 22 T CB 1.666 70.552 68.868 0.031 0.000 1.005 22 T HN 0.260 nan 8.240 nan 0.000 0.442 23 I N -0.623 119.996 120.570 0.082 0.000 2.647 23 I HA 0.716 4.876 4.170 -0.018 0.000 0.295 23 I C -0.835 175.349 176.117 0.111 0.000 1.078 23 I CA -1.122 60.221 61.300 0.071 0.000 1.048 23 I CB 2.237 40.260 38.000 0.039 0.000 1.239 23 I HN 0.349 nan 8.210 nan 0.000 0.421 24 K N 7.171 127.624 120.400 0.088 0.000 2.211 24 K HA 0.692 5.002 4.320 -0.018 0.000 0.275 24 K C -0.931 175.728 176.600 0.098 0.000 1.024 24 K CA -0.651 55.704 56.287 0.114 0.000 0.887 24 K CB 1.252 33.803 32.500 0.084 0.000 1.084 24 K HN 0.795 nan 8.250 nan 0.000 0.463 25 I N 0.731 121.385 120.570 0.139 0.000 2.865 25 I HA 0.451 4.610 4.170 -0.018 0.000 0.302 25 I C -1.217 174.989 176.117 0.149 0.000 1.140 25 I CA -1.333 60.016 61.300 0.081 0.000 1.021 25 I CB 2.115 40.077 38.000 -0.064 0.000 1.233 25 I HN 0.539 nan 8.210 nan 0.000 0.427 26 M N 5.325 124.995 119.600 0.115 0.000 2.077 26 M HA 0.377 4.847 4.480 -0.018 0.000 0.348 26 M C -1.688 174.729 176.300 0.194 0.000 1.252 26 M CA -0.147 55.236 55.300 0.139 0.000 1.096 26 M CB 0.294 32.943 32.600 0.081 0.000 1.568 26 M HN 0.591 nan 8.290 nan 0.000 0.456 27 Y N 5.584 125.955 120.300 0.118 0.000 2.331 27 Y HA 0.392 4.932 4.550 -0.017 0.000 0.334 27 Y C -0.249 175.732 175.900 0.137 0.000 0.960 27 Y CA -0.757 57.426 58.100 0.140 0.000 1.130 27 Y CB 0.876 39.502 38.460 0.277 0.000 1.164 27 Y HN 0.709 nan 8.280 nan 0.000 0.458 28 K N 4.713 124.848 120.400 -0.441 0.000 3.077 28 K HA -0.217 4.093 4.320 -0.018 0.000 0.264 28 K C 0.941 177.475 176.600 -0.111 0.000 1.008 28 K CA 1.116 57.200 56.287 -0.338 0.000 0.740 28 K CB -1.778 30.437 32.500 -0.474 0.000 1.273 28 K HN 1.459 nan 8.250 nan 0.000 0.477 29 G N -0.357 108.417 108.800 -0.043 0.000 2.189 29 G HA2 -0.346 3.604 3.960 -0.018 0.000 0.267 29 G HA3 -0.346 3.604 3.960 -0.018 0.000 0.267 29 G C -0.071 174.853 174.900 0.041 0.000 0.975 29 G CA 0.904 46.006 45.100 0.004 0.000 0.644 29 G HN 0.505 nan 8.290 nan 0.000 0.537 30 Q N 0.728 120.575 119.800 0.079 0.000 2.293 30 Q HA 0.494 4.824 4.340 -0.018 0.000 0.261 30 Q C -2.876 173.218 176.000 0.156 0.000 0.960 30 Q CA -2.372 53.498 55.803 0.112 0.000 0.882 30 Q CB 2.668 31.483 28.738 0.128 0.000 1.275 30 Q HN 0.259 nan 8.270 nan 0.000 0.445 31 P HA 0.135 nan 4.420 nan 0.000 0.271 31 P C -0.762 176.634 177.300 0.159 0.000 1.220 31 P CA 0.378 63.559 63.100 0.135 0.000 0.768 31 P CB 0.629 32.384 31.700 0.092 0.000 0.848 32 M N 1.491 121.221 119.600 0.217 0.000 2.501 32 M HA 0.280 4.750 4.480 -0.018 0.000 0.293 32 M C -0.196 176.240 176.300 0.227 0.000 1.192 32 M CA -0.481 54.944 55.300 0.208 0.000 0.886 32 M CB 2.744 35.509 32.600 0.276 0.000 1.710 32 M HN 0.085 nan 8.290 nan 0.000 0.457 33 T N 2.212 116.836 114.554 0.118 0.000 2.817 33 T HA 0.548 4.887 4.350 -0.018 0.000 0.293 33 T C -0.977 173.770 174.700 0.079 0.000 0.964 33 T CA 0.080 62.253 62.100 0.121 0.000 1.085 33 T CB 0.164 69.067 68.868 0.058 0.000 0.921 33 T HN 0.227 nan 8.240 nan 0.000 0.502 34 F N 2.078 122.033 119.950 0.008 0.000 2.495 34 F HA 0.608 5.123 4.527 -0.018 0.000 0.327 34 F C 0.367 176.160 175.800 -0.011 0.000 1.103 34 F CA -1.240 56.752 58.000 -0.013 0.000 0.949 34 F CB 1.746 40.713 39.000 -0.054 0.000 1.142 34 F HN 0.294 nan 8.300 nan 0.000 0.457 35 R N 3.557 124.128 120.500 0.119 0.000 2.346 35 R HA 0.531 4.861 4.340 -0.018 0.000 0.311 35 R C -1.516 174.828 176.300 0.073 0.000 0.983 35 R CA -0.423 55.724 56.100 0.078 0.000 0.880 35 R CB 0.551 30.882 30.300 0.052 0.000 1.100 35 R HN 0.718 nan 8.270 nan 0.000 0.453 36 L N 5.805 127.057 121.223 0.048 0.000 2.477 36 L HA 0.160 4.490 4.340 -0.018 0.000 0.272 36 L C 0.337 177.194 176.870 -0.022 0.000 1.157 36 L CA -0.157 54.689 54.840 0.011 0.000 0.889 36 L CB 0.238 42.302 42.059 0.009 0.000 1.158 36 L HN 0.533 nan 8.230 nan 0.000 0.473 37 L N 5.515 126.681 121.223 -0.096 0.000 2.485 37 L HA -0.008 4.321 4.340 -0.018 0.000 0.275 37 L C 1.083 177.926 176.870 -0.046 0.000 1.207 37 L CA 0.151 54.906 54.840 -0.142 0.000 0.855 37 L CB 0.455 42.233 42.059 -0.469 0.000 1.114 37 L HN 0.700 nan 8.230 nan 0.000 0.485 38 L N 1.855 123.040 121.223 -0.064 0.000 4.937 38 L HA -0.192 4.137 4.340 -0.018 0.000 0.422 38 L C -0.243 176.540 176.870 -0.144 0.000 1.059 38 L CA 0.363 55.149 54.840 -0.090 0.000 1.111 38 L CB -1.799 40.298 42.059 0.062 0.000 2.033 38 L HN 0.555 nan 8.230 nan 0.000 0.708 39 V N -3.996 115.839 119.914 -0.131 0.000 2.735 39 V HA 0.843 4.953 4.120 -0.018 0.000 0.310 39 V C -0.618 175.401 176.094 -0.126 0.000 1.061 39 V CA -0.685 61.541 62.300 -0.122 0.000 0.913 39 V CB 2.625 34.408 31.823 -0.067 0.000 1.005 39 V HN 0.060 nan 8.190 nan 0.000 0.428 40 D N 2.996 123.325 120.400 -0.119 0.000 2.408 40 D HA 0.613 5.243 4.640 -0.018 0.000 0.243 40 D C 0.225 176.496 176.300 -0.048 0.000 1.075 40 D CA 0.079 54.047 54.000 -0.054 0.000 0.832 40 D CB 2.064 42.853 40.800 -0.019 0.000 1.162 40 D HN 1.033 nan 8.370 nan 0.000 0.515 41 T N -0.913 113.627 114.554 -0.024 0.000 2.944 41 T HA 0.729 5.068 4.350 -0.018 0.000 0.284 41 T C -2.613 172.087 174.700 -0.000 0.000 1.010 41 T CA -2.192 59.887 62.100 -0.036 0.000 1.025 41 T CB 1.596 70.449 68.868 -0.025 0.000 1.079 41 T HN -0.072 nan 8.240 nan 0.000 0.516 42 P HA 0.364 nan 4.420 nan 0.000 0.271 42 P C -0.529 176.800 177.300 0.048 0.000 1.218 42 P CA -0.369 62.747 63.100 0.027 0.000 0.780 42 P CB 0.435 32.152 31.700 0.029 0.000 0.901 43 E N -0.242 120.004 120.200 0.078 0.000 2.212 43 E HA 0.266 4.605 4.350 -0.018 0.000 0.270 43 E C 0.657 177.291 176.600 0.057 0.000 0.956 43 E CA -0.432 56.020 56.400 0.087 0.000 0.825 43 E CB 1.149 30.946 29.700 0.161 0.000 1.167 43 E HN 0.452 nan 8.360 nan 0.000 0.400 44 T N -1.158 113.424 114.554 0.046 0.000 3.037 44 T HA 0.127 4.466 4.350 -0.018 0.000 0.252 44 T C 1.263 175.984 174.700 0.036 0.000 1.073 44 T CA 0.335 62.453 62.100 0.029 0.000 1.091 44 T CB 0.256 69.137 68.868 0.021 0.000 0.935 44 T HN 0.154 nan 8.240 nan 0.000 0.488 45 K N -0.181 120.249 120.400 0.050 0.000 2.167 45 K HA 0.189 4.498 4.320 -0.018 0.000 0.214 45 K C 0.112 176.778 176.600 0.110 0.000 1.024 45 K CA 0.098 56.414 56.287 0.048 0.000 0.951 45 K CB -0.128 32.381 32.500 0.014 0.000 0.907 45 K HN 0.379 nan 8.250 nan 0.000 0.459 46 H N 0.476 119.533 119.070 -0.022 0.000 3.488 46 H HA -0.104 4.443 4.556 -0.014 0.000 0.255 46 H C -2.305 173.009 175.328 -0.024 0.000 0.655 46 H CA 0.186 56.221 56.048 -0.020 0.000 0.763 46 H CB -0.181 29.575 29.762 -0.011 0.000 1.318 46 H HN 0.071 nan 8.280 nan 0.000 0.283 47 P HA -0.175 nan 4.420 nan 0.000 0.203 47 P C 1.568 178.986 177.300 0.196 0.000 0.967 47 P CA 1.678 64.763 63.100 -0.026 0.000 0.946 47 P CB 0.151 31.753 31.700 -0.163 0.000 0.690 48 K N 0.298 120.867 120.400 0.281 0.000 1.965 48 K HA -0.112 4.197 4.320 -0.018 0.000 0.214 48 K C 1.810 178.492 176.600 0.138 0.000 1.046 48 K CA 1.496 57.900 56.287 0.195 0.000 0.944 48 K CB -0.916 31.685 32.500 0.169 0.000 0.726 48 K HN 0.168 nan 8.250 nan 0.000 0.441 49 K N -0.336 120.069 120.400 0.010 0.000 2.362 49 K HA -0.177 4.132 4.320 -0.018 0.000 0.224 49 K C 1.662 178.202 176.600 -0.100 0.000 0.771 49 K CA 1.647 57.769 56.287 -0.275 0.000 0.967 49 K CB -0.331 31.622 32.500 -0.913 0.000 0.515 49 K HN 0.447 nan 8.250 nan 0.000 0.869 50 G N -1.545 107.191 108.800 -0.106 0.000 2.401 50 G HA2 0.007 3.956 3.960 -0.018 0.000 0.068 50 G HA3 0.007 3.956 3.960 -0.018 0.000 0.068 50 G C -1.374 173.516 174.900 -0.016 0.000 0.911 50 G CA -0.376 44.713 45.100 -0.019 0.000 1.242 50 G HN 0.199 nan 8.290 nan 0.000 0.504 51 V N 3.307 123.201 119.914 -0.033 0.000 2.192 51 V HA 0.341 4.450 4.120 -0.018 0.000 0.264 51 V C 0.181 176.245 176.094 -0.050 0.000 1.155 51 V CA -0.370 61.913 62.300 -0.028 0.000 1.005 51 V CB -0.133 31.675 31.823 -0.023 0.000 1.201 51 V HN 0.558 nan 8.190 nan 0.000 0.468 52 E N 2.051 122.216 120.200 -0.058 0.000 2.410 52 E HA 0.162 4.502 4.350 -0.018 0.000 0.255 52 E C 0.108 176.674 176.600 -0.058 0.000 1.194 52 E CA -0.649 55.709 56.400 -0.070 0.000 0.955 52 E CB 0.964 30.618 29.700 -0.076 0.000 0.988 52 E HN 0.441 nan 8.360 nan 0.000 0.461 53 K N 0.910 121.267 120.400 -0.072 0.000 2.416 53 K HA -0.071 4.239 4.320 -0.018 0.000 0.283 53 K C -1.000 175.576 176.600 -0.040 0.000 1.037 53 K CA 0.147 56.350 56.287 -0.139 0.000 0.995 53 K CB 0.019 32.418 32.500 -0.167 0.000 0.938 53 K HN 0.627 nan 8.250 nan 0.000 0.475 54 Y N 0.834 121.095 120.300 -0.066 0.000 4.866 54 Y HA -0.270 4.275 4.550 -0.009 0.000 0.282 54 Y C 1.417 177.283 175.900 -0.057 0.000 0.899 54 Y CA 1.153 59.209 58.100 -0.072 0.000 1.720 54 Y CB -1.967 36.424 38.460 -0.115 0.000 1.107 54 Y HN 0.872 nan 8.280 nan 0.000 0.460 55 G N 0.316 109.152 108.800 0.059 0.000 2.514 55 G HA2 -0.233 3.716 3.960 -0.018 0.000 0.217 55 G HA3 -0.233 3.716 3.960 -0.018 0.000 0.217 55 G C -0.540 174.382 174.900 0.036 0.000 1.198 55 G CA 1.770 46.891 45.100 0.036 0.000 0.780 55 G HN 0.406 nan 8.290 nan 0.000 0.565 56 P HA 0.054 nan 4.420 nan 0.000 0.219 56 P C 1.435 178.764 177.300 0.049 0.000 1.150 56 P CA 1.148 64.262 63.100 0.023 0.000 0.814 56 P CB 0.116 31.815 31.700 -0.001 0.000 0.787 57 E N -0.089 120.152 120.200 0.068 0.000 2.051 57 E HA -0.127 4.213 4.350 -0.018 0.000 0.192 57 E C 2.168 178.841 176.600 0.122 0.000 0.991 57 E CA 1.561 58.028 56.400 0.111 0.000 0.799 57 E CB -1.112 28.694 29.700 0.176 0.000 0.748 57 E HN 0.104 nan 8.360 nan 0.000 0.449 58 A N 0.233 123.104 122.820 0.086 0.000 1.933 58 A HA -0.199 4.111 4.320 -0.018 0.000 0.218 58 A C 2.292 179.946 177.584 0.115 0.000 1.175 58 A CA 1.810 53.882 52.037 0.059 0.000 0.628 58 A CB -0.800 18.201 19.000 0.002 0.000 0.814 58 A HN 0.248 nan 8.150 nan 0.000 0.444 59 S N -0.362 115.390 115.700 0.087 0.000 2.356 59 S HA -0.059 4.401 4.470 -0.018 0.000 0.223 59 S C 2.163 176.815 174.600 0.087 0.000 1.032 59 S CA 1.629 59.874 58.200 0.076 0.000 1.005 59 S CB -0.443 62.787 63.200 0.050 0.000 0.867 59 S HN 0.810 nan 8.310 nan 0.000 0.449 60 A N 0.093 122.969 122.820 0.093 0.000 1.969 60 A HA 0.072 4.381 4.320 -0.018 0.000 0.218 60 A C 1.938 179.581 177.584 0.097 0.000 1.169 60 A CA 1.222 53.305 52.037 0.077 0.000 0.635 60 A CB -0.927 18.114 19.000 0.068 0.000 0.810 60 A HN 0.657 nan 8.150 nan 0.000 0.445 61 F N 1.168 121.121 119.950 0.005 0.000 2.075 61 F HA -0.176 4.341 4.527 -0.017 0.000 0.297 61 F C 2.579 178.375 175.800 -0.005 0.000 1.113 61 F CA 2.400 60.400 58.000 -0.000 0.000 1.218 61 F CB -0.517 38.481 39.000 -0.003 0.000 0.984 61 F HN 0.205 nan 8.300 nan 0.000 0.472 62 T N 0.735 115.440 114.554 0.251 0.000 2.684 62 T HA -0.281 4.059 4.350 -0.018 0.000 0.267 62 T C 1.983 176.693 174.700 0.016 0.000 1.036 62 T CA 1.877 64.055 62.100 0.131 0.000 1.148 62 T CB -0.401 68.539 68.868 0.121 0.000 0.863 62 T HN 0.296 nan 8.240 nan 0.000 0.436 63 K N 1.118 121.528 120.400 0.017 0.000 2.002 63 K HA -0.135 4.175 4.320 -0.018 0.000 0.209 63 K C 2.233 178.806 176.600 -0.045 0.000 1.048 63 K CA 1.334 57.617 56.287 -0.007 0.000 0.930 63 K CB -0.086 32.419 32.500 0.008 0.000 0.714 63 K HN 0.188 nan 8.250 nan 0.000 0.438 64 K N 0.515 120.868 120.400 -0.079 0.000 2.026 64 K HA -0.183 4.127 4.320 -0.018 0.000 0.208 64 K C 2.288 178.802 176.600 -0.143 0.000 1.048 64 K CA 1.910 58.130 56.287 -0.112 0.000 0.929 64 K CB -0.243 32.170 32.500 -0.145 0.000 0.713 64 K HN 0.324 nan 8.250 nan 0.000 0.439 65 M N 1.320 120.789 119.600 -0.219 0.000 2.117 65 M HA -0.169 4.301 4.480 -0.018 0.000 0.262 65 M C 1.996 178.235 176.300 -0.101 0.000 1.065 65 M CA 1.663 56.840 55.300 -0.206 0.000 1.114 65 M CB 0.026 32.455 32.600 -0.285 0.000 1.361 65 M HN 0.043 nan 8.290 nan 0.000 0.408 66 V N -2.899 116.975 119.914 -0.068 0.000 2.788 66 V HA -0.009 4.100 4.120 -0.018 0.000 0.251 66 V C 1.628 177.701 176.094 -0.034 0.000 1.068 66 V CA 1.386 63.663 62.300 -0.039 0.000 1.090 66 V CB -1.038 30.770 31.823 -0.025 0.000 0.710 66 V HN 0.498 nan 8.190 nan 0.000 0.467 67 E N 1.346 121.523 120.200 -0.038 0.000 2.152 67 E HA -0.101 4.239 4.350 -0.018 0.000 0.192 67 E C 1.529 178.111 176.600 -0.031 0.000 0.983 67 E CA 1.434 57.817 56.400 -0.028 0.000 0.818 67 E CB -0.218 29.466 29.700 -0.026 0.000 0.758 67 E HN 0.756 nan 8.360 nan 0.000 0.467 68 N N 0.297 118.971 118.700 -0.044 0.000 2.398 68 N HA 0.086 4.815 4.740 -0.018 0.000 0.188 68 N C -0.224 175.267 175.510 -0.033 0.000 1.122 68 N CA -0.306 52.720 53.050 -0.040 0.000 0.866 68 N CB 0.576 39.031 38.487 -0.054 0.000 0.970 68 N HN 0.006 nan 8.380 nan 0.000 0.462 69 A N 0.811 123.614 122.820 -0.029 0.000 2.340 69 A HA 0.197 4.507 4.320 -0.018 0.000 0.268 69 A C 0.936 178.514 177.584 -0.011 0.000 1.100 69 A CA -0.361 51.665 52.037 -0.018 0.000 0.803 69 A CB 0.673 19.665 19.000 -0.013 0.000 1.043 69 A HN 0.173 nan 8.150 nan 0.000 0.488 70 K N 0.449 120.845 120.400 -0.006 0.000 2.186 70 K HA -0.001 4.308 4.320 -0.018 0.000 0.202 70 K C 0.026 176.626 176.600 -0.000 0.000 1.052 70 K CA 1.275 57.559 56.287 -0.004 0.000 0.965 70 K CB -0.107 32.391 32.500 -0.003 0.000 0.746 70 K HN 0.757 nan 8.250 nan 0.000 0.457 71 K N 0.637 121.039 120.400 0.004 0.000 2.513 71 K HA 0.433 4.743 4.320 -0.018 0.000 0.251 71 K C -1.264 175.345 176.600 0.016 0.000 0.939 71 K CA -0.624 55.667 56.287 0.008 0.000 0.793 71 K CB 1.818 34.322 32.500 0.007 0.000 1.241 71 K HN -0.182 nan 8.250 nan 0.000 0.431 72 I N 2.010 122.588 120.570 0.012 0.000 2.412 72 I HA 0.299 4.458 4.170 -0.018 0.000 0.296 72 I C -0.476 175.653 176.117 0.020 0.000 0.987 72 I CA -0.387 60.922 61.300 0.014 0.000 1.180 72 I CB 1.843 39.834 38.000 -0.014 0.000 1.340 72 I HN 0.647 nan 8.210 nan 0.000 0.455 73 E N 4.087 124.318 120.200 0.052 0.000 2.288 73 E HA 0.633 4.973 4.350 -0.018 0.000 0.268 73 E C -1.467 175.166 176.600 0.055 0.000 0.885 73 E CA -0.829 55.602 56.400 0.052 0.000 0.767 73 E CB 3.079 32.802 29.700 0.038 0.000 1.220 73 E HN 0.195 nan 8.360 nan 0.000 0.427 74 V N 1.841 121.741 119.914 -0.024 0.000 2.513 74 V HA 0.323 4.433 4.120 -0.018 0.000 0.299 74 V C -0.641 175.405 176.094 -0.080 0.000 1.035 74 V CA -0.415 61.772 62.300 -0.189 0.000 0.889 74 V CB 1.781 33.287 31.823 -0.528 0.000 0.988 74 V HN 0.667 nan 8.190 nan 0.000 0.440 75 E N 3.994 124.175 120.200 -0.033 0.000 2.316 75 E HA 0.412 4.751 4.350 -0.018 0.000 0.254 75 E C -1.346 175.305 176.600 0.085 0.000 0.902 75 E CA -0.501 55.991 56.400 0.154 0.000 0.801 75 E CB 0.977 30.966 29.700 0.481 0.000 1.270 75 E HN 0.514 nan 8.360 nan 0.000 0.414 76 F N 2.229 122.299 119.950 0.200 0.000 2.459 76 F HA 0.111 4.628 4.527 -0.017 0.000 0.346 76 F C 1.388 177.273 175.800 0.142 0.000 1.128 76 F CA 0.053 58.128 58.000 0.124 0.000 1.268 76 F CB 0.615 39.675 39.000 0.101 0.000 1.161 76 F HN 0.486 nan 8.300 nan 0.000 0.583 77 D N 0.996 121.565 120.400 0.281 0.000 2.469 77 D HA 0.157 4.786 4.640 -0.018 0.000 0.278 77 D C 0.729 177.121 176.300 0.152 0.000 1.231 77 D CA -0.218 53.913 54.000 0.219 0.000 1.075 77 D CB 0.919 41.809 40.800 0.151 0.000 1.121 77 D HN 0.415 nan 8.370 nan 0.000 0.571 78 K N -0.702 119.756 120.400 0.097 0.000 2.418 78 K HA 0.181 4.490 4.320 -0.018 0.000 0.195 78 K C 0.992 177.618 176.600 0.043 0.000 1.035 78 K CA 0.027 56.349 56.287 0.058 0.000 1.003 78 K CB 0.424 32.948 32.500 0.040 0.000 0.793 78 K HN 0.295 nan 8.250 nan 0.000 0.494 79 G N 0.942 109.771 108.800 0.049 0.000 2.782 79 G HA2 0.057 4.006 3.960 -0.018 0.000 0.201 79 G HA3 0.057 4.006 3.960 -0.018 0.000 0.201 79 G C -0.665 174.242 174.900 0.011 0.000 1.374 79 G CA -0.582 44.537 45.100 0.032 0.000 1.039 79 G HN 0.060 nan 8.290 nan 0.000 0.576 80 Q N -0.127 119.674 119.800 0.003 0.000 2.395 80 Q HA 0.158 4.488 4.340 -0.018 0.000 0.271 80 Q C 0.070 176.061 176.000 -0.015 0.000 1.026 80 Q CA 0.279 56.069 55.803 -0.023 0.000 0.900 80 Q CB 1.290 30.011 28.738 -0.029 0.000 1.266 80 Q HN 0.615 nan 8.270 nan 0.000 0.430 81 R N 0.322 120.783 120.500 -0.065 0.000 2.397 81 R HA 0.125 4.455 4.340 -0.018 0.000 0.241 81 R C 0.163 176.443 176.300 -0.033 0.000 0.914 81 R CA 0.624 56.692 56.100 -0.054 0.000 1.071 81 R CB 0.716 30.789 30.300 -0.378 0.000 1.116 81 R HN 0.873 nan 8.270 nan 0.000 0.524 82 T N -1.258 113.258 114.554 -0.064 0.000 2.906 82 T HA 0.322 4.661 4.350 -0.018 0.000 0.295 82 T C -0.647 174.024 174.700 -0.049 0.000 1.061 82 T CA -1.150 60.905 62.100 -0.075 0.000 1.000 82 T CB 2.377 71.189 68.868 -0.092 0.000 1.103 82 T HN -0.009 nan 8.240 nan 0.000 0.486 83 D N 0.628 121.009 120.400 -0.032 0.000 2.511 83 D HA 0.248 4.877 4.640 -0.018 0.000 0.276 83 D C 1.152 177.415 176.300 -0.063 0.000 1.220 83 D CA -0.963 53.027 54.000 -0.017 0.000 1.077 83 D CB 0.677 41.510 40.800 0.056 0.000 1.126 83 D HN 0.738 nan 8.370 nan 0.000 0.583 84 K N -1.437 118.883 120.400 -0.133 0.000 2.504 84 K HA -0.062 4.247 4.320 -0.018 0.000 0.195 84 K C 0.759 177.130 176.600 -0.382 0.000 1.036 84 K CA 0.884 57.003 56.287 -0.280 0.000 0.984 84 K CB -0.483 31.786 32.500 -0.386 0.000 0.788 84 K HN 0.349 nan 8.250 nan 0.000 0.488 85 Y N 0.572 120.845 120.300 -0.044 0.000 2.468 85 Y HA 0.254 4.794 4.550 -0.017 0.000 0.268 85 Y C 1.399 177.274 175.900 -0.042 0.000 1.177 85 Y CA 0.124 58.201 58.100 -0.038 0.000 1.265 85 Y CB 0.928 39.369 38.460 -0.032 0.000 1.103 85 Y HN 0.346 nan 8.280 nan 0.000 0.522 86 G N 0.627 109.446 108.800 0.032 0.000 2.176 86 G HA2 -0.282 3.667 3.960 -0.018 0.000 0.253 86 G HA3 -0.282 3.667 3.960 -0.018 0.000 0.253 86 G C 0.317 175.199 174.900 -0.031 0.000 0.979 86 G CA -0.442 44.657 45.100 -0.002 0.000 0.641 86 G HN 0.321 nan 8.290 nan 0.000 0.530 87 R N 0.759 121.253 120.500 -0.011 0.000 2.390 87 R HA 0.484 4.813 4.340 -0.018 0.000 0.291 87 R C 1.163 177.324 176.300 -0.232 0.000 1.070 87 R CA 0.056 56.095 56.100 -0.100 0.000 1.014 87 R CB 0.738 31.025 30.300 -0.021 0.000 1.007 87 R HN 0.309 nan 8.270 nan 0.000 0.466 88 G N 2.691 111.148 108.800 -0.573 0.000 2.414 88 G HA2 0.153 4.102 3.960 -0.018 0.000 0.236 88 G HA3 0.153 4.102 3.960 -0.018 0.000 0.236 88 G C -0.288 174.386 174.900 -0.377 0.000 1.293 88 G CA -0.433 44.139 45.100 -0.880 0.000 0.869 88 G HN 0.394 nan 8.290 nan 0.000 0.556 89 L N 2.014 123.200 121.223 -0.061 0.000 2.318 89 L HA 0.653 4.983 4.340 -0.018 0.000 0.277 89 L C 0.358 177.260 176.870 0.053 0.000 1.008 89 L CA -0.392 54.464 54.840 0.027 0.000 0.846 89 L CB 1.208 43.285 42.059 0.030 0.000 1.220 89 L HN 0.732 nan 8.230 nan 0.000 0.423 90 A N 2.291 125.100 122.820 -0.018 0.000 2.602 90 A HA 0.748 5.057 4.320 -0.018 0.000 0.290 90 A C -1.854 175.567 177.584 -0.272 0.000 1.114 90 A CA -0.523 51.405 52.037 -0.182 0.000 0.683 90 A CB 1.045 19.914 19.000 -0.218 0.000 1.281 90 A HN 0.390 nan 8.150 nan 0.000 0.416 91 Y N 0.883 121.193 120.300 0.016 0.000 2.336 91 Y HA 0.481 5.020 4.550 -0.019 0.000 0.335 91 Y C 0.382 176.202 175.900 -0.132 0.000 1.046 91 Y CA -0.501 57.574 58.100 -0.041 0.000 1.198 91 Y CB 0.653 39.170 38.460 0.095 0.000 1.182 91 Y HN 0.300 nan 8.280 nan 0.000 0.502 92 I N 4.684 125.194 120.570 -0.101 0.000 2.377 92 I HA 0.242 4.401 4.170 -0.018 0.000 0.293 92 I C -0.805 175.178 176.117 -0.223 0.000 0.987 92 I CA -1.438 59.795 61.300 -0.112 0.000 1.185 92 I CB 0.955 38.890 38.000 -0.107 0.000 1.341 92 I HN 0.543 nan 8.210 nan 0.000 0.455 93 Y N 3.714 124.005 120.300 -0.015 0.000 2.364 93 Y HA 0.619 5.159 4.550 -0.016 0.000 0.340 93 Y C 0.388 176.276 175.900 -0.019 0.000 0.975 93 Y CA -0.912 57.184 58.100 -0.006 0.000 1.089 93 Y CB 1.999 40.458 38.460 -0.001 0.000 1.192 93 Y HN 0.628 nan 8.280 nan 0.000 0.454 94 A N 2.688 125.576 122.820 0.113 0.000 2.277 94 A HA 0.488 4.798 4.320 -0.018 0.000 0.318 94 A C -0.411 177.210 177.584 0.062 0.000 1.339 94 A CA -0.670 51.400 52.037 0.055 0.000 0.875 94 A CB -0.022 18.982 19.000 0.006 0.000 1.158 94 A HN 0.905 nan 8.150 nan 0.000 0.514 95 D N 2.026 122.457 120.400 0.052 0.000 2.689 95 D HA -0.207 4.423 4.640 -0.018 0.000 0.237 95 D C 1.224 177.559 176.300 0.057 0.000 1.148 95 D CA 2.553 56.575 54.000 0.038 0.000 0.656 95 D CB -1.213 39.597 40.800 0.018 0.000 1.050 95 D HN 1.846 nan 8.370 nan 0.000 0.426 96 G N -0.771 108.084 108.800 0.092 0.000 2.205 96 G HA2 -0.373 3.576 3.960 -0.018 0.000 0.261 96 G HA3 -0.373 3.576 3.960 -0.018 0.000 0.261 96 G C 0.301 175.325 174.900 0.207 0.000 0.980 96 G CA 0.734 45.892 45.100 0.096 0.000 0.632 96 G HN 0.487 nan 8.290 nan 0.000 0.533 97 K N 0.375 120.889 120.400 0.189 0.000 2.213 97 K HA 0.606 4.915 4.320 -0.018 0.000 0.270 97 K C 0.326 176.974 176.600 0.080 0.000 1.002 97 K CA -0.690 55.684 56.287 0.146 0.000 0.868 97 K CB 1.632 34.175 32.500 0.072 0.000 1.093 97 K HN 0.203 nan 8.250 nan 0.000 0.454 98 M N 4.616 124.188 119.600 -0.046 0.000 2.251 98 M HA -0.012 4.457 4.480 -0.018 0.000 0.346 98 M C 0.658 176.844 176.300 -0.189 0.000 1.499 98 M CA -0.049 55.002 55.300 -0.415 0.000 1.128 98 M CB 0.758 33.042 32.600 -0.526 0.000 1.809 98 M HN 0.542 nan 8.290 nan 0.000 0.464 99 V N 4.895 124.714 119.914 -0.158 0.000 2.332 99 V HA -0.321 3.788 4.120 -0.018 0.000 0.248 99 V C 1.634 177.717 176.094 -0.019 0.000 1.055 99 V CA 2.283 64.568 62.300 -0.025 0.000 1.038 99 V CB -1.082 30.733 31.823 -0.013 0.000 0.651 99 V HN 0.834 nan 8.190 nan 0.000 0.450 100 N N 0.227 118.886 118.700 -0.067 0.000 2.104 100 N HA -0.184 4.546 4.740 -0.018 0.000 0.190 100 N C 1.893 177.361 175.510 -0.069 0.000 1.024 100 N CA 1.413 54.442 53.050 -0.034 0.000 0.853 100 N CB -0.391 38.118 38.487 0.036 0.000 1.008 100 N HN 0.506 nan 8.380 nan 0.000 0.424 101 E N 0.933 121.062 120.200 -0.117 0.000 2.072 101 E HA -0.051 4.289 4.350 -0.018 0.000 0.191 101 E C 1.800 178.336 176.600 -0.107 0.000 0.985 101 E CA 0.929 57.230 56.400 -0.165 0.000 0.801 101 E CB -0.152 29.397 29.700 -0.252 0.000 0.750 101 E HN 0.305 nan 8.360 nan 0.000 0.452 102 A N 1.361 124.164 122.820 -0.029 0.000 1.917 102 A HA -0.183 4.126 4.320 -0.018 0.000 0.219 102 A C 2.430 179.951 177.584 -0.104 0.000 1.182 102 A CA 1.460 53.530 52.037 0.055 0.000 0.633 102 A CB -0.777 18.382 19.000 0.265 0.000 0.819 102 A HN 0.306 nan 8.150 nan 0.000 0.448 103 L N -0.852 120.287 121.223 -0.139 0.000 2.056 103 L HA -0.147 4.182 4.340 -0.018 0.000 0.207 103 L C 2.515 179.221 176.870 -0.274 0.000 1.078 103 L CA 1.000 55.630 54.840 -0.350 0.000 0.749 103 L CB -0.415 41.528 42.059 -0.194 0.000 0.901 103 L HN 0.253 nan 8.230 nan 0.000 0.433 104 V N -0.431 119.388 119.914 -0.158 0.000 2.379 104 V HA -0.232 3.878 4.120 -0.018 0.000 0.245 104 V C 2.634 178.682 176.094 -0.077 0.000 1.044 104 V CA 1.548 63.790 62.300 -0.096 0.000 1.036 104 V CB -0.515 31.263 31.823 -0.076 0.000 0.664 104 V HN 0.388 nan 8.190 nan 0.000 0.453 105 R N 0.646 121.084 120.500 -0.103 0.000 2.127 105 R HA -0.132 4.198 4.340 -0.018 0.000 0.238 105 R C 1.968 178.224 176.300 -0.072 0.000 1.134 105 R CA 1.460 57.517 56.100 -0.072 0.000 0.975 105 R CB -0.385 29.881 30.300 -0.057 0.000 0.865 105 R HN 0.454 nan 8.270 nan 0.000 0.447 106 Q N -0.615 119.089 119.800 -0.160 0.000 2.320 106 Q HA 0.200 4.529 4.340 -0.018 0.000 0.201 106 Q C 0.513 176.403 176.000 -0.182 0.000 0.910 106 Q CA 0.694 56.385 55.803 -0.187 0.000 0.946 106 Q CB 0.571 29.080 28.738 -0.383 0.000 1.062 106 Q HN 0.568 nan 8.270 nan 0.000 0.503 107 G N 1.476 110.209 108.800 -0.111 0.000 2.249 107 G HA2 -0.265 3.685 3.960 -0.018 0.000 0.273 107 G HA3 -0.265 3.685 3.960 -0.018 0.000 0.273 107 G C 0.478 175.125 174.900 -0.421 0.000 1.036 107 G CA 0.376 45.376 45.100 -0.167 0.000 0.824 107 G HN 0.429 nan 8.290 nan 0.000 0.504 108 L N -0.650 120.349 121.223 -0.373 0.000 2.728 108 L HA 0.642 4.972 4.340 -0.018 0.000 0.238 108 L C 1.097 177.799 176.870 -0.281 0.000 1.143 108 L CA 0.589 55.209 54.840 -0.367 0.000 0.937 108 L CB 0.228 42.053 42.059 -0.388 0.000 1.225 108 L HN 0.606 nan 8.230 nan 0.000 0.507 109 A N -0.109 122.557 122.820 -0.258 0.000 2.604 109 A HA 0.660 4.969 4.320 -0.018 0.000 0.295 109 A C -1.210 176.291 177.584 -0.138 0.000 1.067 109 A CA -0.727 51.203 52.037 -0.178 0.000 0.683 109 A CB 1.414 20.337 19.000 -0.128 0.000 1.281 109 A HN 0.037 nan 8.150 nan 0.000 0.407 110 K N 0.586 120.924 120.400 -0.104 0.000 2.156 110 K HA 0.629 4.939 4.320 -0.018 0.000 0.250 110 K C -0.620 175.962 176.600 -0.029 0.000 0.955 110 K CA -0.855 55.434 56.287 0.003 0.000 0.855 110 K CB 2.062 34.570 32.500 0.014 0.000 1.101 110 K HN 0.376 nan 8.250 nan 0.000 0.434 111 V N 2.398 122.311 119.914 -0.002 0.000 2.585 111 V HA 0.080 4.189 4.120 -0.018 0.000 0.296 111 V C 0.534 176.539 176.094 -0.148 0.000 1.035 111 V CA -0.179 62.080 62.300 -0.069 0.000 1.084 111 V CB 0.666 32.463 31.823 -0.042 0.000 0.953 111 V HN 0.912 nan 8.190 nan 0.000 0.483 112 A N 4.957 127.596 122.820 -0.302 0.000 2.296 112 A HA 0.548 4.858 4.320 -0.018 0.000 0.264 112 A C -0.154 177.106 177.584 -0.539 0.000 1.097 112 A CA -0.569 51.084 52.037 -0.640 0.000 0.811 112 A CB -0.022 18.282 19.000 -1.159 0.000 1.072 112 A HN 0.926 nan 8.150 nan 0.000 0.495 113 Y N -0.747 119.463 120.300 -0.151 0.000 2.954 113 Y HA 0.279 4.818 4.550 -0.019 0.000 0.351 113 Y C -0.105 175.475 175.900 -0.533 0.000 1.282 113 Y CA -0.648 57.267 58.100 -0.308 0.000 1.614 113 Y CB -1.008 37.263 38.460 -0.314 0.000 1.183 113 Y HN 0.189 nan 8.280 nan 0.000 0.566 114 V N 5.699 125.399 119.914 -0.356 0.000 2.483 114 V HA 0.307 4.416 4.120 -0.018 0.000 0.295 114 V C -0.626 175.277 176.094 -0.317 0.000 1.035 114 V CA -1.236 60.877 62.300 -0.312 0.000 0.896 114 V CB 0.950 32.702 31.823 -0.119 0.000 0.986 114 V HN 0.721 nan 8.190 nan 0.000 0.447 115 Y N 3.077 123.438 120.300 0.102 0.000 2.376 115 Y HA 0.466 5.006 4.550 -0.017 0.000 0.326 115 Y C 0.463 176.397 175.900 0.057 0.000 0.970 115 Y CA -1.014 57.135 58.100 0.081 0.000 1.248 115 Y CB 1.357 39.870 38.460 0.089 0.000 1.117 115 Y HN 0.521 nan 8.280 nan 0.000 0.476 116 K N 4.316 124.826 120.400 0.183 0.000 2.319 116 K HA 0.092 4.402 4.320 -0.018 0.000 0.265 116 K C -1.698 174.966 176.600 0.107 0.000 1.000 116 K CA -1.226 55.130 56.287 0.115 0.000 0.943 116 K CB 0.428 32.977 32.500 0.081 0.000 0.950 116 K HN 0.374 nan 8.250 nan 0.000 0.485 117 P HA 0.070 nan 4.420 nan 0.000 0.258 117 P C -0.873 176.472 177.300 0.075 0.000 1.416 117 P CA 0.087 63.226 63.100 0.065 0.000 0.927 117 P CB 0.304 32.032 31.700 0.046 0.000 1.444 118 N N 2.779 121.538 118.700 0.098 0.000 3.124 118 N HA 0.045 4.774 4.740 -0.018 0.000 0.284 118 N C 0.332 175.908 175.510 0.110 0.000 1.209 118 N CA 0.135 53.244 53.050 0.099 0.000 1.149 118 N CB -0.439 38.104 38.487 0.093 0.000 1.434 118 N HN 0.298 nan 8.380 nan 0.000 0.529 119 N N -1.535 117.227 118.700 0.102 0.000 2.361 119 N HA 0.027 4.756 4.740 -0.018 0.000 0.253 119 N C 0.424 175.971 175.510 0.061 0.000 1.413 119 N CA -0.279 52.828 53.050 0.094 0.000 0.821 119 N CB -0.326 38.198 38.487 0.062 0.000 1.380 119 N HN -0.168 nan 8.380 nan 0.000 0.493 120 T N -0.083 114.483 114.554 0.021 0.000 2.684 120 T HA -0.108 4.232 4.350 -0.018 0.000 0.267 120 T C 0.626 175.222 174.700 -0.172 0.000 1.036 120 T CA 1.369 63.390 62.100 -0.132 0.000 1.148 120 T CB -0.281 68.427 68.868 -0.268 0.000 0.863 120 T HN 0.412 nan 8.240 nan 0.000 0.436 121 H N 0.748 119.803 119.070 -0.024 0.000 2.567 121 H HA 0.292 4.838 4.556 -0.018 0.000 0.294 121 H C 1.849 177.191 175.328 0.024 0.000 1.050 121 H CA -0.130 55.878 56.048 -0.066 0.000 1.168 121 H CB -0.165 29.427 29.762 -0.283 0.000 1.422 121 H HN 0.561 nan 8.280 nan 0.000 0.562 122 E N 0.910 121.182 120.200 0.120 0.000 2.085 122 E HA -0.190 4.149 4.350 -0.018 0.000 0.194 122 E C 1.366 178.007 176.600 0.068 0.000 0.994 122 E CA 0.916 57.366 56.400 0.083 0.000 0.801 122 E CB 0.460 30.189 29.700 0.048 0.000 0.743 122 E HN 0.280 nan 8.360 nan 0.000 0.453 123 Q N -0.219 119.628 119.800 0.079 0.000 2.084 123 Q HA -0.189 4.140 4.340 -0.018 0.000 0.202 123 Q C 2.137 178.199 176.000 0.103 0.000 0.978 123 Q CA 1.583 57.428 55.803 0.069 0.000 0.844 123 Q CB -0.729 28.045 28.738 0.060 0.000 0.898 123 Q HN 0.465 nan 8.270 nan 0.000 0.426 124 H N 0.936 120.014 119.070 0.013 0.000 2.319 124 H HA -0.033 4.513 4.556 -0.016 0.000 0.299 124 H C 1.987 177.303 175.328 -0.020 0.000 1.092 124 H CA 1.460 57.502 56.048 -0.011 0.000 1.302 124 H CB -0.310 29.434 29.762 -0.030 0.000 1.373 124 H HN 0.104 nan 8.280 nan 0.000 0.497 125 L N -0.200 120.978 121.223 -0.076 0.000 2.056 125 L HA -0.136 4.194 4.340 -0.018 0.000 0.207 125 L C 2.774 179.592 176.870 -0.086 0.000 1.078 125 L CA 1.362 56.111 54.840 -0.151 0.000 0.749 125 L CB -0.386 41.635 42.059 -0.062 0.000 0.901 125 L HN 0.290 nan 8.230 nan 0.000 0.433 126 R N 0.225 120.706 120.500 -0.033 0.000 2.120 126 R HA -0.189 4.140 4.340 -0.018 0.000 0.234 126 R C 2.294 178.566 176.300 -0.046 0.000 1.123 126 R CA 1.154 57.233 56.100 -0.034 0.000 0.975 126 R CB -0.267 30.022 30.300 -0.019 0.000 0.866 126 R HN 0.355 nan 8.270 nan 0.000 0.446 127 K N 0.690 121.074 120.400 -0.027 0.000 2.057 127 K HA -0.076 4.234 4.320 -0.018 0.000 0.206 127 K C 1.835 178.405 176.600 -0.050 0.000 1.050 127 K CA 1.734 58.009 56.287 -0.020 0.000 0.935 127 K CB 0.031 32.555 32.500 0.039 0.000 0.715 127 K HN -0.022 nan 8.250 nan 0.000 0.439 128 S N 1.084 116.730 115.700 -0.089 0.000 2.402 128 S HA -0.118 4.342 4.470 -0.018 0.000 0.229 128 S C 1.737 176.291 174.600 -0.076 0.000 1.021 128 S CA 1.131 59.272 58.200 -0.098 0.000 0.974 128 S CB -0.098 63.003 63.200 -0.165 0.000 0.800 128 S HN 0.450 nan 8.310 nan 0.000 0.484 129 E N 1.293 121.452 120.200 -0.069 0.000 2.072 129 E HA -0.115 4.224 4.350 -0.018 0.000 0.191 129 E C 2.145 178.634 176.600 -0.185 0.000 0.985 129 E CA 0.911 57.283 56.400 -0.047 0.000 0.801 129 E CB -0.193 29.504 29.700 -0.005 0.000 0.750 129 E HN 0.484 nan 8.360 nan 0.000 0.452 130 A N 0.754 123.470 122.820 -0.173 0.000 1.902 130 A HA -0.247 4.062 4.320 -0.018 0.000 0.217 130 A C 2.117 179.584 177.584 -0.195 0.000 1.181 130 A CA 1.702 53.610 52.037 -0.215 0.000 0.623 130 A CB -0.594 18.321 19.000 -0.142 0.000 0.818 130 A HN 0.244 nan 8.150 nan 0.000 0.443 131 Q N -0.063 119.661 119.800 -0.126 0.000 2.030 131 Q HA -0.092 4.237 4.340 -0.018 0.000 0.204 131 Q C 2.151 178.092 176.000 -0.098 0.000 0.986 131 Q CA 2.438 58.185 55.803 -0.093 0.000 0.843 131 Q CB -0.763 27.942 28.738 -0.055 0.000 0.904 131 Q HN 0.561 nan 8.270 nan 0.000 0.420 132 A N 0.411 123.183 122.820 -0.080 0.000 1.978 132 A HA -0.238 4.071 4.320 -0.018 0.000 0.220 132 A C 1.921 179.439 177.584 -0.111 0.000 1.170 132 A CA 1.850 53.882 52.037 -0.009 0.000 0.636 132 A CB -0.471 18.613 19.000 0.139 0.000 0.810 132 A HN 0.435 nan 8.150 nan 0.000 0.448 133 K N -0.254 119.860 120.400 -0.477 0.000 2.057 133 K HA -0.141 4.168 4.320 -0.018 0.000 0.206 133 K C 2.145 178.575 176.600 -0.282 0.000 1.050 133 K CA 1.515 57.375 56.287 -0.711 0.000 0.935 133 K CB -0.197 31.691 32.500 -1.020 0.000 0.715 133 K HN 0.546 nan 8.250 nan 0.000 0.439 134 K N 1.898 122.165 120.400 -0.222 0.000 2.209 134 K HA -0.166 4.143 4.320 -0.018 0.000 0.204 134 K C 1.200 177.757 176.600 -0.071 0.000 1.048 134 K CA 1.502 57.713 56.287 -0.126 0.000 0.940 134 K CB 0.144 32.578 32.500 -0.111 0.000 0.729 134 K HN 0.157 nan 8.250 nan 0.000 0.451 135 E N 0.400 120.567 120.200 -0.055 0.000 2.479 135 E HA 0.042 4.381 4.350 -0.018 0.000 0.193 135 E C -0.589 176.019 176.600 0.013 0.000 1.049 135 E CA -0.081 56.310 56.400 -0.015 0.000 0.870 135 E CB 0.387 30.083 29.700 -0.007 0.000 0.944 135 E HN 0.180 nan 8.360 nan 0.000 0.492 136 K N 0.861 121.275 120.400 0.022 0.000 3.077 136 K HA -0.197 4.112 4.320 -0.018 0.000 0.264 136 K C -0.590 176.072 176.600 0.102 0.000 1.008 136 K CA 0.334 56.670 56.287 0.083 0.000 0.740 136 K CB -1.718 30.812 32.500 0.051 0.000 1.273 136 K HN 0.236 nan 8.250 nan 0.000 0.477 137 L N 0.932 122.227 121.223 0.120 0.000 2.350 137 L HA 0.150 4.479 4.340 -0.018 0.000 0.275 137 L C 1.627 178.459 176.870 -0.062 0.000 1.099 137 L CA -0.410 54.457 54.840 0.045 0.000 0.808 137 L CB 0.624 42.701 42.059 0.030 0.000 1.149 137 L HN 0.281 nan 8.230 nan 0.000 0.442 138 N N 1.434 120.028 118.700 -0.178 0.000 1.537 138 N HA -0.371 4.359 4.740 -0.018 0.000 0.143 138 N C 1.268 176.248 175.510 -0.884 0.000 0.407 138 N CA 2.258 54.975 53.050 -0.555 0.000 1.184 138 N CB -0.628 37.438 38.487 -0.703 0.000 1.383 138 N HN 0.577 nan 8.380 nan 0.000 0.425 139 I N 0.192 120.054 120.570 -1.181 0.000 2.248 139 I HA -0.223 3.936 4.170 -0.018 0.000 0.248 139 I C 1.862 177.630 176.117 -0.582 0.000 1.107 139 I CA 1.500 62.225 61.300 -0.958 0.000 1.373 139 I CB -0.681 36.652 38.000 -1.112 0.000 1.055 139 I HN 0.439 nan 8.210 nan 0.000 0.418 140 W N 0.978 122.159 121.300 -0.200 0.000 3.345 140 W HA 0.024 4.674 4.660 -0.016 0.000 0.282 140 W C 1.459 177.940 176.519 -0.064 0.000 1.302 140 W CA -0.353 56.928 57.345 -0.108 0.000 1.724 140 W CB 0.028 29.424 29.460 -0.106 0.000 1.104 140 W HN 0.086 nan 8.180 nan 0.000 0.694 141 S N 0.000 115.771 115.700 0.119 0.000 2.498 141 S HA 0.000 4.459 4.470 -0.018 0.000 0.327 141 S CA 0.000 58.265 58.200 0.108 0.000 1.107 141 S CB 0.000 63.252 63.200 0.086 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517