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 3odt_1_B DATA FIRST_RESID 0 DATA SEQUENCE FTGYQLSATL KGHDQDVRDV VAVDDSKVAS VSRDGTVRLW SKDDQWLGTV DATA SEQUENCE VYTGQGFLNS VCYDSEKELL LFGGKDTXIN GVPLFATSGE DPLYTLIGHQ DATA SEQUENCE GNVCSLSFQD GVVISGSWDK TAKVWKEGSL VYNLQAHNAS VWDAKVVSFS DATA SEQUENCE ENKFLTASAD KTIKLWQNDK VIKTFSGIHN DVVRHLAVVD DGHFISCSND DATA SEQUENCE GLIKLVDXHT GDVLRTYEGH ESFVYCIKLL PNGDIVSCGE DRTVRIWSKE DATA SEQUENCE NGSLKQVITL PAISIWSVDC XSNGDIIVGS SDNLVRIFSQ EKSRWA 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 0 F HA 0.000 nan 4.527 nan 0.000 0.279 0 F C 0.000 175.834 175.800 0.057 0.000 0.967 0 F CA 0.000 58.024 58.000 0.040 0.000 1.383 0 F CB 0.000 39.019 39.000 0.031 0.000 1.145 1 T N 1.259 115.854 114.554 0.068 0.000 3.144 1 T HA 0.507 4.857 4.350 -0.001 0.000 0.249 1 T C 1.354 176.103 174.700 0.081 0.000 1.089 1 T CA 0.675 62.855 62.100 0.133 0.000 0.989 1 T CB -0.541 68.416 68.868 0.148 0.000 0.992 1 T HN 1.003 nan 8.240 nan 0.000 0.540 2 G N 1.321 110.161 108.800 0.066 0.000 2.633 2 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.263 2 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.263 2 G C -0.666 174.224 174.900 -0.016 0.000 1.310 2 G CA -0.629 44.486 45.100 0.026 0.000 0.914 2 G HN 0.440 nan 8.290 nan 0.000 0.569 3 Y N 1.505 121.826 120.300 0.036 0.000 2.316 3 Y HA 0.527 5.076 4.550 -0.001 0.000 0.331 3 Y C 1.044 176.962 175.900 0.029 0.000 1.083 3 Y CA 0.106 58.257 58.100 0.083 0.000 1.206 3 Y CB 1.317 39.797 38.460 0.033 0.000 1.195 3 Y HN 0.443 nan 8.280 nan 0.000 0.497 4 Q N 2.299 122.174 119.800 0.125 0.000 2.433 4 Q HA 0.303 4.643 4.340 -0.001 0.000 0.279 4 Q C -1.212 174.796 176.000 0.013 0.000 1.105 4 Q CA -1.441 54.273 55.803 -0.149 0.000 0.815 4 Q CB 2.821 30.903 28.738 -1.093 0.000 1.403 4 Q HN 0.643 nan 8.270 nan 0.000 0.435 5 L N 1.152 122.289 121.223 -0.144 0.000 2.559 5 L HA -0.022 4.317 4.340 -0.001 0.000 0.274 5 L C 1.027 177.745 176.870 -0.252 0.000 1.205 5 L CA 1.014 55.545 54.840 -0.515 0.000 0.907 5 L CB 0.521 42.331 42.059 -0.415 0.000 1.153 5 L HN 0.765 nan 8.230 nan 0.000 0.490 6 S N 3.451 118.998 115.700 -0.254 0.000 2.460 6 S HA 0.590 5.060 4.470 -0.001 0.000 0.226 6 S C 0.355 174.917 174.600 -0.063 0.000 1.057 6 S CA 0.364 58.547 58.200 -0.028 0.000 0.948 6 S CB 0.122 63.366 63.200 0.073 0.000 0.822 6 S HN 0.976 nan 8.310 nan 0.000 0.512 7 A N -0.064 122.618 122.820 -0.230 0.000 2.604 7 A HA 0.631 4.951 4.320 -0.001 0.000 0.295 7 A C -1.088 176.284 177.584 -0.354 0.000 1.067 7 A CA -0.578 51.328 52.037 -0.218 0.000 0.683 7 A CB 1.335 20.204 19.000 -0.219 0.000 1.281 7 A HN 0.182 nan 8.150 nan 0.000 0.407 8 T N 1.879 116.275 114.554 -0.263 0.000 2.786 8 T HA 0.545 4.895 4.350 -0.001 0.000 0.283 8 T C -1.068 173.463 174.700 -0.281 0.000 0.992 8 T CA -0.176 61.760 62.100 -0.273 0.000 0.954 8 T CB 0.616 69.378 68.868 -0.177 0.000 0.934 8 T HN 0.351 nan 8.240 nan 0.000 0.440 9 L N 3.850 124.799 121.223 -0.456 0.000 2.283 9 L HA 0.475 4.814 4.340 -0.001 0.000 0.281 9 L C 0.231 176.820 176.870 -0.469 0.000 1.033 9 L CA -0.285 54.145 54.840 -0.684 0.000 0.848 9 L CB 0.947 42.106 42.059 -1.499 0.000 1.226 9 L HN 0.466 nan 8.230 nan 0.000 0.429 10 K N 1.596 121.960 120.400 -0.059 0.000 2.185 10 K HA 0.715 5.035 4.320 -0.001 0.000 0.269 10 K C 0.561 177.355 176.600 0.323 0.000 0.987 10 K CA 0.177 56.527 56.287 0.105 0.000 0.865 10 K CB 1.223 33.762 32.500 0.064 0.000 1.090 10 K HN 0.641 nan 8.250 nan 0.000 0.450 11 G N 2.774 111.743 108.800 0.283 0.000 3.953 11 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.175 11 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.175 11 G C -0.417 174.515 174.900 0.054 0.000 0.875 11 G CA -0.467 44.723 45.100 0.150 0.000 0.908 11 G HN 0.603 nan 8.290 nan 0.000 0.367 12 H N 1.456 120.643 119.070 0.195 0.000 2.871 12 H HA 0.227 4.783 4.556 -0.001 0.000 0.355 12 H C 0.118 175.482 175.328 0.061 0.000 1.092 12 H CA 0.656 56.768 56.048 0.107 0.000 1.420 12 H CB 1.380 31.214 29.762 0.120 0.000 1.400 12 H HN 0.162 nan 8.280 nan 0.000 0.604 13 D N 1.152 121.659 120.400 0.180 0.000 2.398 13 D HA 0.060 4.700 4.640 -0.001 0.000 0.210 13 D C 0.504 176.841 176.300 0.060 0.000 1.094 13 D CA 0.435 54.492 54.000 0.094 0.000 0.839 13 D CB 1.158 41.995 40.800 0.062 0.000 0.963 13 D HN 0.412 nan 8.370 nan 0.000 0.506 14 Q N 0.101 119.931 119.800 0.051 0.000 2.693 14 Q HA 0.208 4.548 4.340 -0.001 0.000 0.306 14 Q C -1.059 174.914 176.000 -0.045 0.000 0.969 14 Q CA -0.642 55.147 55.803 -0.024 0.000 0.757 14 Q CB 1.046 29.722 28.738 -0.104 0.000 1.494 14 Q HN -0.125 nan 8.270 nan 0.000 0.459 15 D N 0.519 120.877 120.400 -0.069 0.000 2.506 15 D HA 0.098 4.737 4.640 -0.001 0.000 0.234 15 D C -0.408 175.823 176.300 -0.114 0.000 1.143 15 D CA 0.381 54.376 54.000 -0.008 0.000 0.871 15 D CB 0.508 41.334 40.800 0.044 0.000 1.190 15 D HN 0.038 nan 8.370 nan 0.000 0.459 16 V N 4.560 124.456 119.914 -0.031 0.000 2.385 16 V HA 0.148 4.267 4.120 -0.001 0.000 0.269 16 V C 1.434 177.509 176.094 -0.031 0.000 1.043 16 V CA -0.289 61.937 62.300 -0.124 0.000 0.906 16 V CB 1.220 33.014 31.823 -0.049 0.000 0.995 16 V HN 0.438 nan 8.190 nan 0.000 0.467 17 R N 1.924 122.324 120.500 -0.166 0.000 2.254 17 R HA 0.295 4.635 4.340 -0.001 0.000 0.193 17 R C -0.120 176.141 176.300 -0.064 0.000 0.929 17 R CA 0.208 56.170 56.100 -0.230 0.000 1.038 17 R CB 0.289 30.378 30.300 -0.352 0.000 1.009 17 R HN 0.720 nan 8.270 nan 0.000 0.512 18 D N -0.409 119.973 120.400 -0.030 0.000 2.803 18 D HA 0.247 4.887 4.640 -0.001 0.000 0.218 18 D C -1.361 174.963 176.300 0.040 0.000 1.245 18 D CA -0.416 53.597 54.000 0.023 0.000 0.821 18 D CB 2.393 43.211 40.800 0.030 0.000 1.626 18 D HN -0.157 nan 8.370 nan 0.000 0.487 19 V N -0.079 119.868 119.914 0.056 0.000 3.007 19 V HA 0.931 5.051 4.120 -0.001 0.000 0.311 19 V C -1.260 174.877 176.094 0.073 0.000 1.120 19 V CA -0.754 61.583 62.300 0.062 0.000 0.980 19 V CB 1.790 33.631 31.823 0.029 0.000 1.033 19 V HN 0.377 nan 8.190 nan 0.000 0.429 20 V N 2.313 122.273 119.914 0.077 0.000 2.932 20 V HA 0.885 5.004 4.120 -0.001 0.000 0.307 20 V C 0.278 176.406 176.094 0.057 0.000 1.147 20 V CA 0.116 62.467 62.300 0.085 0.000 0.951 20 V CB 1.981 33.874 31.823 0.117 0.000 1.031 20 V HN 1.889 nan 8.190 nan 0.000 0.426 21 A N 4.870 127.729 122.820 0.065 0.000 2.409 21 A HA 0.566 4.886 4.320 -0.001 0.000 0.262 21 A C 0.611 178.181 177.584 -0.023 0.000 1.113 21 A CA 0.230 52.295 52.037 0.048 0.000 0.790 21 A CB 1.164 20.215 19.000 0.084 0.000 1.046 21 A HN 1.094 nan 8.150 nan 0.000 0.496 22 V N 1.969 121.809 119.914 -0.123 0.000 2.521 22 V HA 0.145 4.264 4.120 -0.001 0.000 0.239 22 V C 0.625 176.634 176.094 -0.141 0.000 1.053 22 V CA 1.907 63.957 62.300 -0.416 0.000 1.073 22 V CB -0.465 31.030 31.823 -0.546 0.000 0.746 22 V HN 1.079 nan 8.190 nan 0.000 0.476 23 D N -2.911 117.480 120.400 -0.014 0.000 2.759 23 D HA 0.165 4.804 4.640 -0.001 0.000 0.321 23 D C -0.189 176.176 176.300 0.108 0.000 1.267 23 D CA -0.473 53.563 54.000 0.060 0.000 0.933 23 D CB 0.036 40.869 40.800 0.055 0.000 1.431 23 D HN -0.174 nan 8.370 nan 0.000 0.504 24 D N -1.058 119.406 120.400 0.106 0.000 2.351 24 D HA -0.022 4.617 4.640 -0.001 0.000 0.216 24 D C 0.996 177.390 176.300 0.158 0.000 0.968 24 D CA 1.458 55.541 54.000 0.137 0.000 0.899 24 D CB -0.094 40.765 40.800 0.098 0.000 0.907 24 D HN 0.378 nan 8.370 nan 0.000 0.514 25 S N -1.468 114.288 115.700 0.093 0.000 2.730 25 S HA 0.261 4.730 4.470 -0.001 0.000 0.244 25 S C 0.395 175.026 174.600 0.051 0.000 1.022 25 S CA -0.569 57.602 58.200 -0.048 0.000 1.014 25 S CB 0.739 63.865 63.200 -0.122 0.000 0.963 25 S HN -0.098 nan 8.310 nan 0.000 0.540 26 K N 1.326 121.883 120.400 0.262 0.000 2.553 26 K HA 0.559 4.878 4.320 -0.001 0.000 0.250 26 K C -1.400 175.363 176.600 0.271 0.000 0.953 26 K CA -0.650 55.812 56.287 0.291 0.000 0.800 26 K CB 2.675 35.226 32.500 0.085 0.000 1.243 26 K HN 0.210 nan 8.250 nan 0.000 0.435 27 V N -1.166 118.946 119.914 0.330 0.000 2.962 27 V HA 0.981 5.101 4.120 -0.001 0.000 0.313 27 V C -1.071 175.181 176.094 0.263 0.000 1.099 27 V CA -0.815 61.591 62.300 0.177 0.000 0.971 27 V CB 1.818 33.652 31.823 0.018 0.000 1.028 27 V HN 0.831 nan 8.190 nan 0.000 0.430 28 A N 2.541 125.466 122.820 0.176 0.000 2.401 28 A HA 1.024 5.344 4.320 -0.001 0.000 0.310 28 A C -0.136 177.584 177.584 0.227 0.000 1.075 28 A CA -0.051 52.102 52.037 0.192 0.000 0.746 28 A CB 1.836 20.873 19.000 0.061 0.000 1.277 28 A HN 2.160 nan 8.150 nan 0.000 0.425 29 S N -0.240 115.638 115.700 0.297 0.000 2.564 29 S HA 0.834 5.304 4.470 -0.001 0.000 0.274 29 S C -0.559 174.155 174.600 0.190 0.000 1.124 29 S CA -0.120 58.250 58.200 0.283 0.000 0.869 29 S CB 1.124 64.619 63.200 0.491 0.000 1.105 29 S HN 2.126 nan 8.310 nan 0.000 0.472 30 V N -1.437 118.493 119.914 0.026 0.000 3.040 30 V HA 1.005 5.124 4.120 -0.001 0.000 0.312 30 V C -0.364 175.582 176.094 -0.247 0.000 1.115 30 V CA -0.438 61.819 62.300 -0.072 0.000 0.998 30 V CB 1.307 33.101 31.823 -0.049 0.000 1.042 30 V HN 1.255 nan 8.190 nan 0.000 0.433 31 S N 1.364 116.914 115.700 -0.250 0.000 2.579 31 S HA 0.536 5.006 4.470 -0.001 0.000 0.272 31 S C 0.453 174.948 174.600 -0.175 0.000 1.141 31 S CA -0.747 57.253 58.200 -0.332 0.000 0.843 31 S CB 2.253 65.089 63.200 -0.606 0.000 1.122 31 S HN 0.846 nan 8.310 nan 0.000 0.468 32 R N 0.640 120.989 120.500 -0.252 0.000 2.293 32 R HA -0.050 4.290 4.340 -0.001 0.000 0.219 32 R C 0.820 177.039 176.300 -0.136 0.000 1.091 32 R CA 1.538 57.429 56.100 -0.348 0.000 1.004 32 R CB -0.355 29.511 30.300 -0.722 0.000 0.865 32 R HN 0.728 nan 8.270 nan 0.000 0.469 33 D N -0.736 119.633 120.400 -0.051 0.000 2.363 33 D HA -0.015 4.625 4.640 -0.001 0.000 0.226 33 D C 1.153 177.506 176.300 0.089 0.000 1.020 33 D CA 0.880 54.908 54.000 0.048 0.000 0.892 33 D CB 0.013 40.863 40.800 0.083 0.000 0.900 33 D HN 0.219 nan 8.370 nan 0.000 0.531 34 G N -0.192 108.669 108.800 0.102 0.000 2.159 34 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.256 34 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.256 34 G C 0.410 175.355 174.900 0.075 0.000 0.977 34 G CA 0.658 45.826 45.100 0.112 0.000 0.652 34 G HN 0.866 nan 8.290 nan 0.000 0.531 35 T N -2.135 112.460 114.554 0.069 0.000 2.925 35 T HA 0.734 5.084 4.350 -0.001 0.000 0.285 35 T C -0.241 174.475 174.700 0.027 0.000 1.021 35 T CA -0.447 61.675 62.100 0.036 0.000 1.042 35 T CB 2.839 71.721 68.868 0.023 0.000 1.037 35 T HN 0.800 nan 8.240 nan 0.000 0.481 36 V N 2.656 122.507 119.914 -0.105 0.000 2.417 36 V HA 0.555 4.675 4.120 -0.001 0.000 0.291 36 V C 0.186 176.188 176.094 -0.154 0.000 1.024 36 V CA -0.888 61.293 62.300 -0.197 0.000 0.861 36 V CB 1.168 32.672 31.823 -0.532 0.000 0.985 36 V HN 0.846 nan 8.190 nan 0.000 0.436 37 R N 3.527 123.955 120.500 -0.120 0.000 2.562 37 R HA 0.685 5.025 4.340 -0.001 0.000 0.298 37 R C -1.361 174.721 176.300 -0.362 0.000 0.961 37 R CA -0.889 54.980 56.100 -0.384 0.000 0.881 37 R CB 2.261 32.121 30.300 -0.733 0.000 1.159 37 R HN 0.537 nan 8.270 nan 0.000 0.450 38 L N 3.148 124.114 121.223 -0.428 0.000 2.305 38 L HA 0.496 4.836 4.340 -0.001 0.000 0.284 38 L C -1.705 174.990 176.870 -0.292 0.000 1.013 38 L CA -0.352 54.352 54.840 -0.226 0.000 0.819 38 L CB 0.815 42.802 42.059 -0.121 0.000 1.227 38 L HN 0.526 nan 8.230 nan 0.000 0.417 39 W N 3.994 125.347 121.300 0.089 0.000 2.475 39 W HA 0.720 5.380 4.660 -0.000 0.000 0.317 39 W C -0.179 176.554 176.519 0.355 0.000 1.046 39 W CA -0.489 56.979 57.345 0.205 0.000 1.215 39 W CB 1.882 31.451 29.460 0.181 0.000 1.335 39 W HN 0.429 nan 8.180 nan 0.000 0.471 40 S N 2.366 118.336 115.700 0.450 0.000 2.513 40 S HA 0.473 4.942 4.470 -0.001 0.000 0.299 40 S C -0.879 173.636 174.600 -0.141 0.000 1.087 40 S CA -1.103 57.191 58.200 0.156 0.000 1.012 40 S CB 1.817 65.044 63.200 0.045 0.000 1.044 40 S HN 0.396 nan 8.310 nan 0.000 0.485 41 K N 1.739 121.760 120.400 -0.632 0.000 2.265 41 K HA 0.366 4.686 4.320 -0.001 0.000 0.267 41 K C -1.600 174.710 176.600 -0.484 0.000 0.994 41 K CA -0.345 55.336 56.287 -1.010 0.000 0.860 41 K CB 0.693 32.137 32.500 -1.760 0.000 1.099 41 K HN 0.518 nan 8.250 nan 0.000 0.448 42 D N 4.393 124.587 120.400 -0.344 0.000 2.429 42 D HA 0.146 4.785 4.640 -0.001 0.000 0.255 42 D C -0.127 176.069 176.300 -0.174 0.000 1.257 42 D CA -0.027 53.849 54.000 -0.206 0.000 0.890 42 D CB 0.283 41.006 40.800 -0.128 0.000 1.267 42 D HN 0.790 nan 8.370 nan 0.000 0.521 43 D N 0.999 121.285 120.400 -0.191 0.000 4.059 43 D HA -0.211 4.429 4.640 -0.001 0.000 0.203 43 D C -0.368 175.850 176.300 -0.137 0.000 1.123 43 D CA 1.567 55.489 54.000 -0.130 0.000 2.357 43 D CB -0.501 40.254 40.800 -0.075 0.000 1.180 43 D HN 0.413 nan 8.370 nan 0.000 0.422 44 Q N -0.417 119.314 119.800 -0.115 0.000 2.226 44 Q HA 0.469 4.809 4.340 -0.001 0.000 0.256 44 Q C -0.575 175.365 176.000 -0.099 0.000 0.962 44 Q CA -0.395 55.385 55.803 -0.038 0.000 0.887 44 Q CB 0.678 29.430 28.738 0.024 0.000 1.282 44 Q HN 0.349 nan 8.270 nan 0.000 0.449 45 W N 1.723 123.050 121.300 0.045 0.000 2.316 45 W HA 0.419 5.078 4.660 -0.001 0.000 0.311 45 W C -0.265 176.340 176.519 0.143 0.000 1.217 45 W CA -0.335 57.065 57.345 0.092 0.000 1.199 45 W CB 0.534 30.036 29.460 0.070 0.000 1.202 45 W HN 0.301 nan 8.180 nan 0.000 0.528 46 L N 3.789 125.241 121.223 0.382 0.000 2.381 46 L HA 0.799 5.139 4.340 -0.001 0.000 0.274 46 L C 0.004 177.022 176.870 0.248 0.000 0.988 46 L CA -0.465 54.531 54.840 0.261 0.000 0.824 46 L CB 1.446 43.569 42.059 0.107 0.000 1.263 46 L HN 0.438 nan 8.230 nan 0.000 0.410 47 G N 1.677 110.538 108.800 0.102 0.000 2.389 47 G HA2 0.599 4.558 3.960 -0.001 0.000 0.328 47 G HA3 0.599 4.558 3.960 -0.001 0.000 0.328 47 G C -1.041 173.607 174.900 -0.420 0.000 1.133 47 G CA -0.278 44.523 45.100 -0.499 0.000 0.891 47 G HN 0.637 nan 8.290 nan 0.000 0.485 48 T N -0.242 114.021 114.554 -0.484 0.000 2.900 48 T HA 0.438 4.788 4.350 -0.001 0.000 0.303 48 T C -0.696 173.781 174.700 -0.371 0.000 1.142 48 T CA -0.373 61.528 62.100 -0.331 0.000 1.007 48 T CB 1.667 70.424 68.868 -0.185 0.000 1.156 48 T HN 0.363 nan 8.240 nan 0.000 0.490 49 V N 5.178 124.924 119.914 -0.279 0.000 2.432 49 V HA 0.208 4.328 4.120 -0.001 0.000 0.271 49 V C 1.542 177.537 176.094 -0.165 0.000 1.046 49 V CA 0.012 62.168 62.300 -0.240 0.000 0.945 49 V CB 1.004 32.708 31.823 -0.198 0.000 0.992 49 V HN 0.820 nan 8.190 nan 0.000 0.471 50 V N 2.515 122.340 119.914 -0.148 0.000 3.590 50 V HA 0.375 4.495 4.120 -0.001 0.000 0.265 50 V C 0.083 176.178 176.094 0.002 0.000 1.239 50 V CA 0.398 62.648 62.300 -0.083 0.000 1.117 50 V CB -0.638 31.127 31.823 -0.096 0.000 0.818 50 V HN 0.707 nan 8.190 nan 0.000 0.451 51 Y N -0.418 119.766 120.300 -0.194 0.000 2.474 51 Y HA 0.616 5.166 4.550 -0.001 0.000 0.326 51 Y C -1.043 174.763 175.900 -0.156 0.000 1.160 51 Y CA -0.393 57.609 58.100 -0.164 0.000 1.056 51 Y CB 1.828 40.149 38.460 -0.231 0.000 1.330 51 Y HN -0.009 nan 8.280 nan 0.000 0.447 52 T N 4.216 118.285 114.554 -0.809 0.000 2.886 52 T HA 0.803 5.152 4.350 -0.001 0.000 0.292 52 T C -0.387 173.865 174.700 -0.748 0.000 1.012 52 T CA -0.313 61.462 62.100 -0.541 0.000 0.982 52 T CB 1.632 70.328 68.868 -0.287 0.000 1.018 52 T HN 0.968 nan 8.240 nan 0.000 0.451 53 G N 0.518 109.149 108.800 -0.281 0.000 2.866 53 G HA2 0.460 4.420 3.960 -0.001 0.000 0.289 53 G HA3 0.460 4.420 3.960 -0.001 0.000 0.289 53 G C 0.115 175.021 174.900 0.010 0.000 1.396 53 G CA -0.561 44.495 45.100 -0.073 0.000 0.848 53 G HN 0.475 nan 8.290 nan 0.000 0.515 54 Q N -0.669 119.150 119.800 0.031 0.000 2.163 54 Q HA 0.095 4.435 4.340 -0.001 0.000 0.198 54 Q C 1.388 177.400 176.000 0.020 0.000 0.954 54 Q CA 0.913 56.724 55.803 0.013 0.000 0.851 54 Q CB -0.018 28.714 28.738 -0.009 0.000 0.928 54 Q HN 0.506 nan 8.270 nan 0.000 0.459 55 G N 0.219 109.037 108.800 0.030 0.000 2.477 55 G HA2 0.395 4.354 3.960 -0.001 0.000 0.304 55 G HA3 0.395 4.354 3.960 -0.001 0.000 0.304 55 G C -0.685 174.287 174.900 0.121 0.000 1.175 55 G CA -0.599 44.480 45.100 -0.036 0.000 0.907 55 G HN -0.090 nan 8.290 nan 0.000 0.509 56 F N -0.186 119.748 119.950 -0.027 0.000 2.572 56 F HA 0.224 4.751 4.527 -0.000 0.000 0.370 56 F C 0.867 176.628 175.800 -0.064 0.000 1.103 56 F CA -0.588 57.379 58.000 -0.055 0.000 1.286 56 F CB 0.348 39.297 39.000 -0.086 0.000 1.105 56 F HN -0.013 nan 8.300 nan 0.000 0.583 57 L N 4.395 125.693 121.223 0.126 0.000 2.307 57 L HA 0.397 4.737 4.340 -0.001 0.000 0.284 57 L C 0.681 177.521 176.870 -0.050 0.000 1.023 57 L CA -0.404 54.465 54.840 0.048 0.000 0.810 57 L CB 1.234 43.330 42.059 0.061 0.000 1.231 57 L HN 0.540 nan 8.230 nan 0.000 0.423 58 N N 0.363 119.015 118.700 -0.079 0.000 2.193 58 N HA 0.069 4.809 4.740 -0.001 0.000 0.210 58 N C -0.316 175.142 175.510 -0.088 0.000 1.215 58 N CA 0.141 53.105 53.050 -0.143 0.000 0.901 58 N CB 1.188 39.538 38.487 -0.229 0.000 1.060 58 N HN 0.660 nan 8.380 nan 0.000 0.508 59 S N -0.636 115.043 115.700 -0.036 0.000 2.556 59 S HA 0.705 5.175 4.470 -0.001 0.000 0.271 59 S C -0.969 173.670 174.600 0.064 0.000 1.135 59 S CA -0.721 57.486 58.200 0.011 0.000 0.858 59 S CB 2.721 65.915 63.200 -0.010 0.000 1.114 59 S HN -0.147 nan 8.310 nan 0.000 0.468 60 V N 1.000 120.967 119.914 0.088 0.000 3.048 60 V HA 0.832 4.951 4.120 -0.001 0.000 0.303 60 V C -0.868 175.302 176.094 0.127 0.000 1.214 60 V CA -0.111 62.262 62.300 0.121 0.000 0.984 60 V CB 1.439 33.333 31.823 0.118 0.000 1.054 60 V HN 1.854 nan 8.190 nan 0.000 0.430 61 C N 3.695 123.075 119.300 0.133 0.000 3.323 61 C HA 0.860 5.320 4.460 -0.001 0.000 0.324 61 C C -1.498 173.593 174.990 0.168 0.000 1.428 61 C CA -0.945 58.171 59.018 0.164 0.000 1.368 61 C CB 1.392 29.241 27.740 0.183 0.000 1.731 61 C HN 1.228 nan 8.230 nan 0.000 0.455 62 Y N 1.402 121.697 120.300 -0.008 0.000 2.329 62 Y HA 0.524 5.074 4.550 -0.001 0.000 0.328 62 Y C -0.614 175.043 175.900 -0.406 0.000 0.992 62 Y CA -0.437 57.587 58.100 -0.127 0.000 1.151 62 Y CB 0.962 39.397 38.460 -0.042 0.000 1.150 62 Y HN 0.914 nan 8.280 nan 0.000 0.450 63 D N 3.548 123.244 120.400 -1.173 0.000 2.365 63 D HA 0.084 4.723 4.640 -0.001 0.000 0.237 63 D C 0.653 176.084 176.300 -1.447 0.000 1.190 63 D CA 0.316 53.234 54.000 -1.803 0.000 0.867 63 D CB 1.172 41.250 40.800 -1.204 0.000 1.050 63 D HN 0.641 nan 8.370 nan 0.000 0.491 64 S N 2.564 117.618 115.700 -1.078 0.000 2.522 64 S HA -0.025 4.444 4.470 -0.001 0.000 0.227 64 S C 1.294 175.738 174.600 -0.261 0.000 0.986 64 S CA 0.241 58.066 58.200 -0.626 0.000 0.929 64 S CB 0.127 63.262 63.200 -0.109 0.000 0.769 64 S HN 0.546 nan 8.310 nan 0.000 0.529 65 E N 1.613 121.683 120.200 -0.216 0.000 2.075 65 E HA 0.070 4.420 4.350 -0.001 0.000 0.190 65 E C 1.798 178.344 176.600 -0.089 0.000 0.969 65 E CA 0.609 56.963 56.400 -0.076 0.000 0.815 65 E CB -0.010 29.695 29.700 0.009 0.000 0.776 65 E HN 0.507 nan 8.360 nan 0.000 0.457 66 K N 0.728 121.037 120.400 -0.152 0.000 2.366 66 K HA -0.027 4.292 4.320 -0.001 0.000 0.198 66 K C -0.229 176.309 176.600 -0.104 0.000 1.044 66 K CA 0.368 56.597 56.287 -0.096 0.000 0.973 66 K CB 0.167 32.617 32.500 -0.082 0.000 0.767 66 K HN 0.089 nan 8.250 nan 0.000 0.475 67 E N 0.709 120.782 120.200 -0.211 0.000 2.271 67 E HA -0.207 4.142 4.350 -0.001 0.000 0.223 67 E C -1.032 175.546 176.600 -0.037 0.000 1.223 67 E CA 0.244 56.593 56.400 -0.085 0.000 0.704 67 E CB -1.705 28.058 29.700 0.106 0.000 1.194 67 E HN 0.308 nan 8.360 nan 0.000 0.375 68 L N 0.828 121.928 121.223 -0.205 0.000 2.365 68 L HA 0.508 4.847 4.340 -0.001 0.000 0.273 68 L C 0.334 177.177 176.870 -0.044 0.000 1.000 68 L CA -0.989 53.777 54.840 -0.124 0.000 0.819 68 L CB 1.359 43.315 42.059 -0.172 0.000 1.284 68 L HN 0.059 nan 8.230 nan 0.000 0.418 69 L N 4.410 125.668 121.223 0.058 0.000 2.313 69 L HA 0.395 4.734 4.340 -0.001 0.000 0.282 69 L C -0.500 176.409 176.870 0.064 0.000 1.092 69 L CA -0.142 54.775 54.840 0.128 0.000 0.831 69 L CB 0.816 42.956 42.059 0.135 0.000 1.159 69 L HN 0.407 nan 8.230 nan 0.000 0.442 70 L N 5.044 126.274 121.223 0.012 0.000 2.329 70 L HA 0.610 4.950 4.340 -0.001 0.000 0.279 70 L C -0.740 176.115 176.870 -0.026 0.000 1.014 70 L CA -0.549 54.189 54.840 -0.169 0.000 0.814 70 L CB 1.330 43.268 42.059 -0.202 0.000 1.257 70 L HN 0.422 nan 8.230 nan 0.000 0.424 71 F N 0.360 120.186 119.950 -0.206 0.000 2.608 71 F HA 0.920 5.447 4.527 -0.000 0.000 0.309 71 F C -0.194 175.496 175.800 -0.183 0.000 1.103 71 F CA -0.866 57.037 58.000 -0.163 0.000 0.954 71 F CB 1.442 40.352 39.000 -0.149 0.000 1.267 71 F HN 0.411 nan 8.300 nan 0.000 0.444 72 G N -0.323 108.466 108.800 -0.019 0.000 2.680 72 G HA2 0.800 4.760 3.960 -0.001 0.000 0.290 72 G HA3 0.800 4.760 3.960 -0.001 0.000 0.290 72 G C -0.999 173.860 174.900 -0.068 0.000 1.355 72 G CA -0.587 44.448 45.100 -0.108 0.000 0.903 72 G HN 1.423 nan 8.290 nan 0.000 0.474 73 G N -0.550 108.180 108.800 -0.116 0.000 2.512 73 G HA2 0.373 4.333 3.960 -0.001 0.000 0.186 73 G HA3 0.373 4.333 3.960 -0.001 0.000 0.186 73 G C 0.510 175.298 174.900 -0.187 0.000 1.189 73 G CA 0.368 45.381 45.100 -0.146 0.000 0.994 73 G HN 0.711 nan 8.290 nan 0.000 0.506 74 K N 0.506 120.815 120.400 -0.152 0.000 2.209 74 K HA -0.049 4.270 4.320 -0.001 0.000 0.204 74 K C 1.756 178.273 176.600 -0.139 0.000 1.048 74 K CA 2.278 58.456 56.287 -0.180 0.000 0.940 74 K CB -0.145 32.246 32.500 -0.182 0.000 0.729 74 K HN 0.469 nan 8.250 nan 0.000 0.451 75 D N -0.360 119.977 120.400 -0.105 0.000 2.349 75 D HA -0.030 4.609 4.640 -0.001 0.000 0.224 75 D C -0.019 176.244 176.300 -0.062 0.000 1.029 75 D CA 0.922 54.876 54.000 -0.076 0.000 0.879 75 D CB -0.703 40.065 40.800 -0.053 0.000 0.906 75 D HN 0.352 nan 8.370 nan 0.000 0.528 79 N N 3.346 121.474 118.700 -0.953 0.000 2.430 79 N HA 0.745 5.484 4.740 -0.001 0.000 0.298 79 N C -0.295 174.446 175.510 -1.282 0.000 1.130 79 N CA -0.433 51.956 53.050 -1.101 0.000 0.894 79 N CB 2.802 40.572 38.487 -1.196 0.000 1.209 79 N HN 0.740 nan 8.380 nan 0.000 0.503 80 G N -0.286 107.927 108.800 -0.978 0.000 2.513 80 G HA2 0.576 4.536 3.960 -0.001 0.000 0.317 80 G HA3 0.576 4.536 3.960 -0.001 0.000 0.317 80 G C -0.586 174.036 174.900 -0.463 0.000 1.277 80 G CA -0.482 44.154 45.100 -0.772 0.000 0.955 80 G HN 0.368 nan 8.290 nan 0.000 0.484 81 V N -0.113 119.689 119.914 -0.188 0.000 2.925 81 V HA 0.876 4.996 4.120 -0.001 0.000 0.311 81 V C -2.665 173.326 176.094 -0.172 0.000 1.104 81 V CA -2.592 59.635 62.300 -0.122 0.000 0.954 81 V CB 2.562 34.391 31.823 0.011 0.000 1.022 81 V HN 0.627 nan 8.190 nan 0.000 0.427 82 P HA 0.365 nan 4.420 nan 0.000 0.274 82 P C 0.832 177.838 177.300 -0.490 0.000 1.256 82 P CA -0.429 62.359 63.100 -0.519 0.000 0.795 82 P CB 1.282 32.323 31.700 -1.098 0.000 1.038 83 L N -0.258 120.716 121.223 -0.416 0.000 2.376 83 L HA -0.075 4.265 4.340 -0.001 0.000 0.219 83 L C 1.806 178.600 176.870 -0.127 0.000 1.133 83 L CA 1.381 56.119 54.840 -0.169 0.000 0.816 83 L CB -0.834 41.220 42.059 -0.009 0.000 0.933 83 L HN 0.371 nan 8.230 nan 0.000 0.449 84 F N -1.370 118.589 119.950 0.016 0.000 2.641 84 F HA 0.558 5.085 4.527 -0.001 0.000 0.302 84 F C 1.107 176.909 175.800 0.003 0.000 1.098 84 F CA -1.245 56.757 58.000 0.003 0.000 1.318 84 F CB -1.174 37.830 39.000 0.006 0.000 1.035 84 F HN -0.151 nan 8.300 nan 0.000 0.551 85 A N 1.511 124.261 122.820 -0.117 0.000 2.466 85 A HA 0.481 4.801 4.320 -0.001 0.000 0.238 85 A C 0.658 178.256 177.584 0.023 0.000 1.074 85 A CA 0.462 52.490 52.037 -0.014 0.000 0.774 85 A CB -0.226 18.744 19.000 -0.050 0.000 1.015 85 A HN 0.502 nan 8.150 nan 0.000 0.498 86 T N -0.732 113.844 114.554 0.036 0.000 2.932 86 T HA 0.632 4.982 4.350 -0.001 0.000 0.289 86 T C 0.182 174.870 174.700 -0.021 0.000 1.039 86 T CA -0.025 62.077 62.100 0.002 0.000 1.024 86 T CB 1.157 70.031 68.868 0.009 0.000 1.090 86 T HN 1.414 nan 8.240 nan 0.000 0.496 87 S N 0.183 115.845 115.700 -0.063 0.000 2.564 87 S HA 0.517 4.986 4.470 -0.001 0.000 0.278 87 S C 1.497 176.036 174.600 -0.101 0.000 1.333 87 S CA 0.165 58.295 58.200 -0.115 0.000 1.048 87 S CB 0.017 63.135 63.200 -0.137 0.000 0.900 87 S HN 2.324 nan 8.310 nan 0.000 0.505 88 G N 1.791 110.505 108.800 -0.143 0.000 2.258 88 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.233 88 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.233 88 G C -0.202 174.670 174.900 -0.048 0.000 1.006 88 G CA 0.031 45.073 45.100 -0.097 0.000 0.620 88 G HN 0.801 nan 8.290 nan 0.000 0.511 89 E N 1.756 121.950 120.200 -0.011 0.000 2.338 89 E HA 0.377 4.726 4.350 -0.001 0.000 0.272 89 E C -0.496 176.164 176.600 0.099 0.000 1.029 89 E CA -0.612 55.814 56.400 0.043 0.000 0.872 89 E CB 0.631 30.369 29.700 0.062 0.000 1.015 89 E HN 0.286 nan 8.360 nan 0.000 0.417 90 D N 3.693 124.149 120.400 0.094 0.000 2.400 90 D HA 0.054 4.694 4.640 -0.001 0.000 0.238 90 D C -1.996 174.389 176.300 0.142 0.000 1.157 90 D CA -1.056 53.022 54.000 0.130 0.000 0.889 90 D CB 0.100 40.944 40.800 0.074 0.000 1.199 90 D HN 0.202 nan 8.370 nan 0.000 0.436 91 P HA -0.036 nan 4.420 nan 0.000 0.269 91 P C 0.886 178.154 177.300 -0.053 0.000 1.215 91 P CA -0.475 62.605 63.100 -0.033 0.000 0.780 91 P CB 0.789 32.367 31.700 -0.204 0.000 0.898 92 L N 2.640 123.798 121.223 -0.108 0.000 2.046 92 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 92 L C 0.731 177.640 176.870 0.066 0.000 1.077 92 L CA 1.907 56.733 54.840 -0.023 0.000 0.747 92 L CB -0.833 41.210 42.059 -0.027 0.000 0.896 92 L HN 0.637 nan 8.230 nan 0.000 0.432 93 Y N -4.980 115.250 120.300 -0.117 0.000 2.750 93 Y HA 0.613 5.162 4.550 -0.001 0.000 0.335 93 Y C -1.004 174.769 175.900 -0.210 0.000 1.252 93 Y CA -1.383 56.638 58.100 -0.133 0.000 1.064 93 Y CB 0.343 38.734 38.460 -0.116 0.000 1.321 93 Y HN -0.316 nan 8.280 nan 0.000 0.451 94 T N 2.532 117.089 114.554 0.004 0.000 2.916 94 T HA 0.553 4.903 4.350 -0.001 0.000 0.298 94 T C -1.152 173.482 174.700 -0.110 0.000 1.031 94 T CA -0.674 61.322 62.100 -0.173 0.000 0.993 94 T CB 1.431 70.208 68.868 -0.152 0.000 1.045 94 T HN 0.667 nan 8.240 nan 0.000 0.454 95 L N 3.730 124.752 121.223 -0.334 0.000 2.255 95 L HA 0.549 4.888 4.340 -0.001 0.000 0.289 95 L C -0.471 176.126 176.870 -0.456 0.000 1.046 95 L CA -0.589 53.891 54.840 -0.600 0.000 0.816 95 L CB 0.408 41.666 42.059 -1.335 0.000 1.197 95 L HN 0.484 nan 8.230 nan 0.000 0.427 96 I N 2.451 122.960 120.570 -0.101 0.000 2.404 96 I HA 0.559 4.728 4.170 -0.001 0.000 0.293 96 I C 0.833 177.097 176.117 0.245 0.000 0.992 96 I CA -0.072 61.259 61.300 0.051 0.000 1.149 96 I CB 1.770 39.788 38.000 0.031 0.000 1.315 96 I HN 0.811 nan 8.210 nan 0.000 0.446 97 G N 3.818 112.736 108.800 0.197 0.000 3.751 97 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.216 97 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.216 97 G C 0.227 175.142 174.900 0.025 0.000 0.911 97 G CA -0.532 44.633 45.100 0.108 0.000 0.869 97 G HN 0.512 nan 8.290 nan 0.000 0.462 98 H N 1.012 120.169 119.070 0.144 0.000 2.771 98 H HA 0.322 4.878 4.556 -0.000 0.000 0.364 98 H C 0.506 175.848 175.328 0.023 0.000 1.133 98 H CA 0.579 56.666 56.048 0.065 0.000 1.423 98 H CB 1.255 31.048 29.762 0.053 0.000 1.425 98 H HN 0.133 nan 8.280 nan 0.000 0.606 99 Q N 1.273 121.174 119.800 0.168 0.000 2.155 99 Q HA 0.281 4.621 4.340 -0.001 0.000 0.220 99 Q C 0.610 176.649 176.000 0.066 0.000 0.819 99 Q CA -0.170 55.684 55.803 0.085 0.000 1.032 99 Q CB 1.633 30.409 28.738 0.063 0.000 1.151 99 Q HN 0.832 nan 8.270 nan 0.000 0.487 100 G N 0.524 109.357 108.800 0.055 0.000 2.645 100 G HA2 0.228 4.188 3.960 -0.001 0.000 0.292 100 G HA3 0.228 4.188 3.960 -0.001 0.000 0.292 100 G C -1.055 173.775 174.900 -0.117 0.000 1.415 100 G CA -0.864 44.244 45.100 0.014 0.000 0.785 100 G HN 0.038 nan 8.290 nan 0.000 0.483 101 N N -0.592 117.979 118.700 -0.214 0.000 2.292 101 N HA 0.069 4.809 4.740 -0.001 0.000 0.258 101 N C 0.198 175.347 175.510 -0.602 0.000 1.261 101 N CA 0.200 52.938 53.050 -0.521 0.000 0.845 101 N CB 0.773 38.591 38.487 -1.115 0.000 1.064 101 N HN 0.298 nan 8.380 nan 0.000 0.471 102 V N 4.856 124.482 119.914 -0.479 0.000 2.322 102 V HA 0.067 4.186 4.120 -0.001 0.000 0.258 102 V C 1.285 177.130 176.094 -0.415 0.000 1.074 102 V CA -0.549 61.482 62.300 -0.449 0.000 0.909 102 V CB -0.333 31.315 31.823 -0.291 0.000 1.090 102 V HN 0.971 nan 8.190 nan 0.000 0.486 103 C N 1.485 120.504 119.300 -0.468 0.000 2.780 103 C HA 0.449 4.909 4.460 -0.001 0.000 0.267 103 C C 1.073 176.037 174.990 -0.042 0.000 1.266 103 C CA 0.023 58.839 59.018 -0.337 0.000 1.709 103 C CB -1.246 26.201 27.740 -0.487 0.000 1.975 103 C HN 0.768 nan 8.230 nan 0.000 0.582 104 S N -0.047 115.631 115.700 -0.036 0.000 2.556 104 S HA 0.822 5.291 4.470 -0.001 0.000 0.271 104 S C -1.471 173.158 174.600 0.049 0.000 1.135 104 S CA -0.516 57.729 58.200 0.075 0.000 0.858 104 S CB 1.442 64.728 63.200 0.143 0.000 1.114 104 S HN 0.393 nan 8.310 nan 0.000 0.468 105 L N 1.432 122.712 121.223 0.094 0.000 2.434 105 L HA 0.845 5.185 4.340 -0.001 0.000 0.260 105 L C -0.667 176.288 176.870 0.141 0.000 0.983 105 L CA -0.433 54.467 54.840 0.099 0.000 0.820 105 L CB 2.422 44.523 42.059 0.070 0.000 1.361 105 L HN 0.882 nan 8.230 nan 0.000 0.410 106 S N 1.421 117.215 115.700 0.156 0.000 2.537 106 S HA 0.683 5.152 4.470 -0.001 0.000 0.270 106 S C -1.901 172.838 174.600 0.232 0.000 1.142 106 S CA -0.414 57.898 58.200 0.186 0.000 0.870 106 S CB 1.418 64.707 63.200 0.148 0.000 1.112 106 S HN 0.394 nan 8.310 nan 0.000 0.466 107 F N 3.452 123.456 119.950 0.091 0.000 2.518 107 F HA 0.724 5.250 4.527 -0.001 0.000 0.323 107 F C -0.554 175.290 175.800 0.073 0.000 1.129 107 F CA -0.120 57.921 58.000 0.069 0.000 0.920 107 F CB 1.650 40.669 39.000 0.031 0.000 1.160 107 F HN 0.651 nan 8.300 nan 0.000 0.440 108 Q N 4.865 124.287 119.800 -0.629 0.000 2.281 108 Q HA 0.239 4.579 4.340 -0.001 0.000 0.263 108 Q C -1.310 174.320 176.000 -0.617 0.000 0.989 108 Q CA -0.591 54.949 55.803 -0.439 0.000 0.852 108 Q CB 1.555 30.236 28.738 -0.094 0.000 1.337 108 Q HN 0.797 nan 8.270 nan 0.000 0.418 109 D N 2.896 122.971 120.400 -0.542 0.000 2.708 109 D HA -0.221 4.419 4.640 -0.001 0.000 0.236 109 D C 0.638 176.605 176.300 -0.554 0.000 1.146 109 D CA 1.846 55.505 54.000 -0.568 0.000 0.662 109 D CB -1.130 39.188 40.800 -0.802 0.000 1.059 109 D HN 1.105 nan 8.370 nan 0.000 0.428 110 G N -2.224 106.203 108.800 -0.622 0.000 2.179 110 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.260 110 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.260 110 G C 0.356 175.108 174.900 -0.247 0.000 0.977 110 G CA 0.313 45.244 45.100 -0.281 0.000 0.641 110 G HN 0.604 nan 8.290 nan 0.000 0.533 111 V N 1.093 120.752 119.914 -0.425 0.000 2.435 111 V HA 0.638 4.757 4.120 -0.001 0.000 0.290 111 V C 0.577 176.606 176.094 -0.109 0.000 1.030 111 V CA -0.833 61.392 62.300 -0.124 0.000 0.881 111 V CB 1.881 33.722 31.823 0.031 0.000 0.983 111 V HN 0.243 nan 8.190 nan 0.000 0.445 112 V N 6.228 126.229 119.914 0.145 0.000 2.427 112 V HA 0.526 4.645 4.120 -0.001 0.000 0.286 112 V C -0.181 176.077 176.094 0.272 0.000 1.034 112 V CA -0.439 62.008 62.300 0.245 0.000 0.893 112 V CB 1.708 33.678 31.823 0.245 0.000 0.982 112 V HN 0.760 nan 8.190 nan 0.000 0.452 113 I N 4.522 125.212 120.570 0.200 0.000 2.466 113 I HA 0.639 4.809 4.170 -0.001 0.000 0.289 113 I C -0.140 176.083 176.117 0.177 0.000 1.026 113 I CA -0.003 61.382 61.300 0.141 0.000 1.078 113 I CB 1.966 39.971 38.000 0.008 0.000 1.249 113 I HN 0.773 nan 8.210 nan 0.000 0.429 114 S N 4.910 120.757 115.700 0.246 0.000 2.513 114 S HA 0.876 5.346 4.470 -0.001 0.000 0.299 114 S C -0.330 174.349 174.600 0.132 0.000 1.087 114 S CA -0.689 57.649 58.200 0.230 0.000 1.012 114 S CB 1.831 65.293 63.200 0.438 0.000 1.044 114 S HN 0.820 nan 8.310 nan 0.000 0.485 115 G N 0.116 108.912 108.800 -0.006 0.000 2.420 115 G HA2 0.636 4.596 3.960 -0.001 0.000 0.331 115 G HA3 0.636 4.596 3.960 -0.001 0.000 0.331 115 G C -0.973 173.761 174.900 -0.277 0.000 1.168 115 G CA -0.731 44.322 45.100 -0.077 0.000 0.936 115 G HN 0.900 nan 8.290 nan 0.000 0.479 116 S N -0.038 115.496 115.700 -0.278 0.000 2.564 116 S HA 0.413 4.883 4.470 -0.001 0.000 0.274 116 S C -0.219 174.317 174.600 -0.107 0.000 1.124 116 S CA -0.685 57.288 58.200 -0.379 0.000 0.869 116 S CB 0.820 63.638 63.200 -0.638 0.000 1.105 116 S HN 0.514 nan 8.310 nan 0.000 0.472 117 W N 2.091 123.185 121.300 -0.343 0.000 2.721 117 W HA 0.065 4.725 4.660 -0.000 0.000 0.245 117 W C 1.396 177.815 176.519 -0.166 0.000 1.276 117 W CA 0.666 57.826 57.345 -0.309 0.000 1.342 117 W CB -0.943 28.337 29.460 -0.301 0.000 1.135 117 W HN 0.855 nan 8.180 nan 0.000 0.654 118 D N -0.141 120.317 120.400 0.097 0.000 2.352 118 D HA -0.124 4.515 4.640 -0.001 0.000 0.232 118 D C 0.690 177.042 176.300 0.088 0.000 1.055 118 D CA 0.483 54.539 54.000 0.094 0.000 0.891 118 D CB -0.495 40.378 40.800 0.122 0.000 0.897 118 D HN 0.159 nan 8.370 nan 0.000 0.529 119 K N -1.574 118.870 120.400 0.073 0.000 3.467 119 K HA -0.146 4.174 4.320 -0.001 0.000 0.309 119 K C -0.035 176.648 176.600 0.140 0.000 1.350 119 K CA 1.160 57.501 56.287 0.090 0.000 0.934 119 K CB -2.671 29.886 32.500 0.095 0.000 1.312 119 K HN 0.559 nan 8.250 nan 0.000 0.461 120 T N -2.522 112.105 114.554 0.123 0.000 2.930 120 T HA 0.824 5.174 4.350 -0.001 0.000 0.290 120 T C -0.352 174.411 174.700 0.106 0.000 1.052 120 T CA -0.361 61.805 62.100 0.110 0.000 1.017 120 T CB 2.465 71.375 68.868 0.070 0.000 1.137 120 T HN 0.307 nan 8.240 nan 0.000 0.511 121 A N 1.364 124.170 122.820 -0.023 0.000 2.337 121 A HA 0.841 5.160 4.320 -0.001 0.000 0.331 121 A C -0.517 176.955 177.584 -0.187 0.000 1.137 121 A CA -0.974 51.033 52.037 -0.049 0.000 0.807 121 A CB 1.117 20.010 19.000 -0.178 0.000 1.250 121 A HN 0.868 nan 8.150 nan 0.000 0.468 122 K N 0.404 120.714 120.400 -0.149 0.000 2.422 122 K HA 0.613 4.933 4.320 -0.001 0.000 0.251 122 K C -1.591 174.671 176.600 -0.563 0.000 0.933 122 K CA -0.657 55.319 56.287 -0.518 0.000 0.798 122 K CB 2.576 34.581 32.500 -0.825 0.000 1.238 122 K HN 0.389 nan 8.250 nan 0.000 0.428 123 V N 2.486 121.953 119.914 -0.745 0.000 2.417 123 V HA 0.433 4.553 4.120 -0.001 0.000 0.291 123 V C -1.338 174.416 176.094 -0.566 0.000 1.024 123 V CA -0.784 61.185 62.300 -0.551 0.000 0.861 123 V CB 0.622 32.078 31.823 -0.613 0.000 0.985 123 V HN 0.660 nan 8.190 nan 0.000 0.436 124 W N 3.896 125.111 121.300 -0.142 0.000 2.656 124 W HA 0.753 5.412 4.660 -0.002 0.000 0.327 124 W C -0.158 176.321 176.519 -0.066 0.000 1.041 124 W CA -0.760 56.522 57.345 -0.105 0.000 1.229 124 W CB 1.474 30.899 29.460 -0.058 0.000 1.397 124 W HN 0.289 nan 8.180 nan 0.000 0.479 125 K N 1.545 122.018 120.400 0.121 0.000 2.468 125 K HA 0.268 4.587 4.320 -0.001 0.000 0.252 125 K C -0.287 176.344 176.600 0.052 0.000 0.932 125 K CA -1.058 55.276 56.287 0.078 0.000 0.794 125 K CB 2.325 34.845 32.500 0.033 0.000 1.241 125 K HN 0.625 nan 8.250 nan 0.000 0.428 126 E N 0.738 120.965 120.200 0.045 0.000 2.403 126 E HA -0.299 4.051 4.350 -0.001 0.000 0.241 126 E C 0.538 177.113 176.600 -0.042 0.000 1.201 126 E CA 0.672 57.071 56.400 -0.002 0.000 0.721 126 E CB -1.373 28.322 29.700 -0.008 0.000 1.245 126 E HN 1.153 nan 8.360 nan 0.000 0.392 127 G N -1.075 107.710 108.800 -0.026 0.000 2.179 127 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.260 127 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.260 127 G C 0.253 175.176 174.900 0.038 0.000 0.977 127 G CA 0.402 45.453 45.100 -0.083 0.000 0.641 127 G HN 0.374 nan 8.290 nan 0.000 0.533 128 S N -0.247 115.497 115.700 0.073 0.000 2.565 128 S HA 0.650 5.120 4.470 -0.001 0.000 0.290 128 S C -0.024 174.644 174.600 0.113 0.000 1.150 128 S CA -0.620 57.622 58.200 0.070 0.000 1.058 128 S CB 1.957 65.141 63.200 -0.026 0.000 1.032 128 S HN 0.838 nan 8.310 nan 0.000 0.510 129 L N 4.415 125.652 121.223 0.023 0.000 2.433 129 L HA 0.229 4.569 4.340 -0.001 0.000 0.275 129 L C 0.470 177.110 176.870 -0.383 0.000 1.128 129 L CA 0.687 55.294 54.840 -0.389 0.000 0.875 129 L CB 0.122 41.868 42.059 -0.521 0.000 1.171 129 L HN 0.574 nan 8.230 nan 0.000 0.463 130 V N 5.249 124.862 119.914 -0.502 0.000 2.690 130 V HA 0.152 4.272 4.120 -0.001 0.000 0.240 130 V C -0.430 175.169 176.094 -0.826 0.000 1.078 130 V CA 0.332 62.248 62.300 -0.640 0.000 1.102 130 V CB -0.225 31.164 31.823 -0.723 0.000 0.800 130 V HN 0.633 nan 8.190 nan 0.000 0.479 131 Y N 0.320 120.410 120.300 -0.351 0.000 2.406 131 Y HA 0.573 5.123 4.550 0.000 0.000 0.340 131 Y C -0.295 175.332 175.900 -0.457 0.000 0.975 131 Y CA -1.829 56.075 58.100 -0.328 0.000 1.056 131 Y CB 1.073 39.358 38.460 -0.292 0.000 1.210 131 Y HN 0.018 nan 8.280 nan 0.000 0.448 132 N N 3.420 122.001 118.700 -0.197 0.000 2.457 132 N HA 0.347 5.086 4.740 -0.001 0.000 0.250 132 N C -1.594 173.769 175.510 -0.245 0.000 0.982 132 N CA -0.341 52.545 53.050 -0.274 0.000 0.941 132 N CB 0.542 38.902 38.487 -0.213 0.000 1.120 132 N HN 0.663 nan 8.380 nan 0.000 0.505 133 L N 2.826 123.789 121.223 -0.432 0.000 2.328 133 L HA 0.341 4.681 4.340 -0.001 0.000 0.280 133 L C 0.320 176.990 176.870 -0.333 0.000 1.111 133 L CA -0.400 53.958 54.840 -0.805 0.000 0.909 133 L CB 0.383 41.450 42.059 -1.654 0.000 1.277 133 L HN 0.408 nan 8.230 nan 0.000 0.433 134 Q N 2.931 122.771 119.800 0.067 0.000 2.357 134 Q HA 0.598 4.938 4.340 -0.001 0.000 0.266 134 Q C -0.360 175.834 176.000 0.322 0.000 1.021 134 Q CA 0.079 55.992 55.803 0.185 0.000 0.784 134 Q CB 1.978 30.765 28.738 0.082 0.000 1.243 134 Q HN 0.750 nan 8.270 nan 0.000 0.465 135 A N 3.845 126.859 122.820 0.324 0.000 1.781 135 A HA 0.082 4.401 4.320 -0.001 0.000 0.180 135 A C 0.034 177.673 177.584 0.091 0.000 1.996 135 A CA -0.262 51.864 52.037 0.149 0.000 1.576 135 A CB -0.093 18.907 19.000 -0.000 0.000 1.609 135 A HN 0.733 nan 8.150 nan 0.000 0.304 136 H N 0.565 119.761 119.070 0.211 0.000 2.929 136 H HA 0.093 4.649 4.556 -0.001 0.000 0.358 136 H C 0.373 175.758 175.328 0.095 0.000 1.111 136 H CA 1.140 57.276 56.048 0.146 0.000 1.409 136 H CB 0.759 30.626 29.762 0.175 0.000 1.373 136 H HN 0.421 nan 8.280 nan 0.000 0.610 137 N N -0.160 118.675 118.700 0.224 0.000 2.236 137 N HA 0.187 4.926 4.740 -0.001 0.000 0.196 137 N C -0.841 174.722 175.510 0.089 0.000 1.114 137 N CA 0.216 53.340 53.050 0.123 0.000 0.859 137 N CB 0.586 39.128 38.487 0.091 0.000 0.982 137 N HN 0.656 nan 8.380 nan 0.000 0.493 138 A N -1.486 121.390 122.820 0.093 0.000 2.557 138 A HA 0.608 4.928 4.320 -0.001 0.000 0.292 138 A C -0.580 176.992 177.584 -0.020 0.000 1.139 138 A CA -0.634 51.414 52.037 0.020 0.000 0.665 138 A CB 0.234 19.241 19.000 0.011 0.000 1.285 138 A HN 0.024 nan 8.150 nan 0.000 0.433 139 S N -0.308 115.322 115.700 -0.116 0.000 2.561 139 S HA 0.250 4.720 4.470 -0.001 0.000 0.294 139 S C 0.065 174.549 174.600 -0.194 0.000 1.294 139 S CA -0.045 58.034 58.200 -0.201 0.000 1.055 139 S CB 0.156 63.032 63.200 -0.540 0.000 0.819 139 S HN 0.795 nan 8.310 nan 0.000 0.503 140 V N 4.552 124.381 119.914 -0.142 0.000 2.334 140 V HA 0.130 4.250 4.120 -0.001 0.000 0.267 140 V C 0.276 176.335 176.094 -0.057 0.000 1.040 140 V CA -0.296 61.939 62.300 -0.108 0.000 0.866 140 V CB 0.372 32.173 31.823 -0.037 0.000 1.019 140 V HN 1.061 nan 8.190 nan 0.000 0.468 141 W N 2.039 123.373 121.300 0.055 0.000 2.658 141 W HA 0.132 4.792 4.660 -0.000 0.000 0.263 141 W C 0.847 177.417 176.519 0.084 0.000 1.274 141 W CA 0.275 57.693 57.345 0.121 0.000 1.343 141 W CB 0.543 30.081 29.460 0.129 0.000 1.106 141 W HN 0.528 nan 8.180 nan 0.000 0.615 142 D N -1.558 118.979 120.400 0.228 0.000 2.609 142 D HA 0.576 5.215 4.640 -0.001 0.000 0.239 142 D C -1.446 174.869 176.300 0.026 0.000 1.229 142 D CA -0.680 53.359 54.000 0.064 0.000 0.808 142 D CB 1.596 42.303 40.800 -0.154 0.000 1.448 142 D HN -0.159 nan 8.370 nan 0.000 0.433 143 A N 2.055 124.874 122.820 -0.001 0.000 2.488 143 A HA 0.727 5.047 4.320 -0.001 0.000 0.295 143 A C -1.351 176.254 177.584 0.035 0.000 1.045 143 A CA -0.785 51.267 52.037 0.026 0.000 0.703 143 A CB 1.613 20.619 19.000 0.010 0.000 1.271 143 A HN 0.251 nan 8.150 nan 0.000 0.400 144 K N 1.011 121.455 120.400 0.073 0.000 2.477 144 K HA 0.541 4.861 4.320 -0.001 0.000 0.255 144 K C -0.938 175.781 176.600 0.199 0.000 0.952 144 K CA -0.688 55.661 56.287 0.104 0.000 0.826 144 K CB 2.220 34.759 32.500 0.064 0.000 1.331 144 K HN 0.471 nan 8.250 nan 0.000 0.437 145 V N 2.718 122.763 119.914 0.219 0.000 2.508 145 V HA 0.038 4.158 4.120 -0.001 0.000 0.281 145 V C 1.432 177.617 176.094 0.152 0.000 1.041 145 V CA -0.103 62.364 62.300 0.278 0.000 1.016 145 V CB 1.067 33.041 31.823 0.252 0.000 0.984 145 V HN 0.557 nan 8.190 nan 0.000 0.478 146 V N 3.387 123.349 119.914 0.080 0.000 2.374 146 V HA 0.076 4.196 4.120 -0.001 0.000 0.241 146 V C 0.965 177.072 176.094 0.022 0.000 1.034 146 V CA 1.442 63.769 62.300 0.044 0.000 1.037 146 V CB 0.573 32.404 31.823 0.014 0.000 0.682 146 V HN 0.816 nan 8.190 nan 0.000 0.463 147 S N -0.639 115.023 115.700 -0.063 0.000 2.720 147 S HA 0.337 4.806 4.470 -0.001 0.000 0.278 147 S C 0.239 174.775 174.600 -0.107 0.000 1.172 147 S CA -0.683 57.477 58.200 -0.067 0.000 1.019 147 S CB 1.166 64.286 63.200 -0.132 0.000 1.049 147 S HN 0.365 nan 8.310 nan 0.000 0.483 148 F N 4.568 124.496 119.950 -0.037 0.000 2.234 148 F HA 0.070 4.596 4.527 -0.001 0.000 0.299 148 F C 2.061 177.859 175.800 -0.003 0.000 1.087 148 F CA 1.533 59.537 58.000 0.006 0.000 1.340 148 F CB -0.770 38.242 39.000 0.021 0.000 1.031 148 F HN 0.582 nan 8.300 nan 0.000 0.500 149 S N -0.283 114.759 115.700 -1.096 0.000 2.436 149 S HA -0.049 4.421 4.470 -0.001 0.000 0.228 149 S C 1.442 175.821 174.600 -0.368 0.000 1.014 149 S CA 0.855 58.545 58.200 -0.850 0.000 0.950 149 S CB -0.653 62.038 63.200 -0.849 0.000 0.784 149 S HN 0.668 nan 8.310 nan 0.000 0.504 150 E N 1.199 121.216 120.200 -0.305 0.000 2.481 150 E HA 0.202 4.552 4.350 -0.001 0.000 0.198 150 E C -0.544 175.909 176.600 -0.244 0.000 1.027 150 E CA -0.337 55.932 56.400 -0.218 0.000 0.900 150 E CB -0.023 29.564 29.700 -0.188 0.000 0.993 150 E HN 0.373 nan 8.360 nan 0.000 0.482 151 N N 2.294 120.825 118.700 -0.282 0.000 2.705 151 N HA -0.186 4.554 4.740 -0.001 0.000 0.255 151 N C -0.927 174.010 175.510 -0.956 0.000 1.008 151 N CA 1.128 53.904 53.050 -0.456 0.000 0.742 151 N CB -0.983 37.435 38.487 -0.114 0.000 0.906 151 N HN 0.273 nan 8.380 nan 0.000 0.541 152 K N 0.240 120.087 120.400 -0.920 0.000 2.206 152 K HA 0.569 4.889 4.320 -0.001 0.000 0.264 152 K C -0.360 175.720 176.600 -0.867 0.000 0.967 152 K CA -0.269 55.596 56.287 -0.703 0.000 0.844 152 K CB 0.877 33.210 32.500 -0.278 0.000 1.099 152 K HN -0.041 nan 8.250 nan 0.000 0.441 153 F N 1.675 121.696 119.950 0.118 0.000 2.613 153 F HA 0.528 5.055 4.527 -0.001 0.000 0.314 153 F C -0.753 175.181 175.800 0.224 0.000 1.075 153 F CA -1.163 56.902 58.000 0.108 0.000 0.945 153 F CB 1.138 40.134 39.000 -0.006 0.000 1.310 153 F HN 0.169 nan 8.300 nan 0.000 0.467 154 L N 1.640 123.063 121.223 0.333 0.000 2.410 154 L HA 0.815 5.155 4.340 -0.001 0.000 0.270 154 L C -0.510 176.493 176.870 0.221 0.000 0.983 154 L CA -0.122 54.859 54.840 0.236 0.000 0.822 154 L CB 2.062 44.108 42.059 -0.021 0.000 1.285 154 L HN 0.786 nan 8.230 nan 0.000 0.409 155 T N 1.679 116.440 114.554 0.345 0.000 2.907 155 T HA 0.956 5.306 4.350 -0.001 0.000 0.292 155 T C -0.683 174.171 174.700 0.256 0.000 1.043 155 T CA -0.528 61.767 62.100 0.325 0.000 1.003 155 T CB 1.872 71.081 68.868 0.569 0.000 1.084 155 T HN 0.867 nan 8.240 nan 0.000 0.483 156 A N 1.296 124.186 122.820 0.116 0.000 2.356 156 A HA 0.856 5.175 4.320 -0.001 0.000 0.310 156 A C -0.147 177.432 177.584 -0.009 0.000 1.075 156 A CA -0.786 51.300 52.037 0.081 0.000 0.746 156 A CB 1.684 20.740 19.000 0.093 0.000 1.221 156 A HN 1.086 nan 8.150 nan 0.000 0.443 157 S N 0.783 116.450 115.700 -0.055 0.000 2.595 157 S HA 0.605 5.074 4.470 -0.001 0.000 0.281 157 S C 0.946 175.608 174.600 0.103 0.000 1.117 157 S CA 0.204 58.338 58.200 -0.111 0.000 0.873 157 S CB 1.665 64.493 63.200 -0.619 0.000 1.108 157 S HN 1.825 nan 8.310 nan 0.000 0.477 158 A N 1.742 124.663 122.820 0.169 0.000 2.178 158 A HA -0.042 4.278 4.320 -0.001 0.000 0.218 158 A C 1.300 178.938 177.584 0.089 0.000 1.157 158 A CA 1.819 53.955 52.037 0.165 0.000 0.689 158 A CB -0.803 18.288 19.000 0.152 0.000 0.787 158 A HN 0.904 nan 8.150 nan 0.000 0.465 159 D N -1.126 119.327 120.400 0.088 0.000 2.352 159 D HA -0.039 4.601 4.640 -0.001 0.000 0.232 159 D C 0.514 176.890 176.300 0.125 0.000 1.055 159 D CA 0.431 54.499 54.000 0.112 0.000 0.891 159 D CB -0.500 40.397 40.800 0.163 0.000 0.897 159 D HN 0.484 nan 8.370 nan 0.000 0.529 160 K N -1.322 119.152 120.400 0.124 0.000 3.423 160 K HA -0.147 4.173 4.320 -0.001 0.000 0.306 160 K C -0.095 176.616 176.600 0.184 0.000 1.331 160 K CA 1.161 57.529 56.287 0.137 0.000 0.905 160 K CB -2.727 29.840 32.500 0.112 0.000 1.332 160 K HN 0.572 nan 8.250 nan 0.000 0.473 161 T N -1.700 112.986 114.554 0.220 0.000 2.924 161 T HA 0.782 5.132 4.350 -0.001 0.000 0.291 161 T C -0.152 174.751 174.700 0.338 0.000 1.045 161 T CA -1.033 61.233 62.100 0.276 0.000 1.015 161 T CB 2.071 71.092 68.868 0.255 0.000 1.103 161 T HN 0.142 nan 8.240 nan 0.000 0.496 162 I N 1.288 122.074 120.570 0.361 0.000 2.441 162 I HA 0.497 4.667 4.170 -0.001 0.000 0.295 162 I C 0.033 176.390 176.117 0.400 0.000 0.994 162 I CA -0.720 60.781 61.300 0.335 0.000 1.144 162 I CB 1.902 40.003 38.000 0.170 0.000 1.314 162 I HN 0.550 nan 8.210 nan 0.000 0.445 163 K N 5.460 126.063 120.400 0.339 0.000 2.324 163 K HA 0.605 4.925 4.320 -0.001 0.000 0.253 163 K C -1.403 175.269 176.600 0.121 0.000 0.932 163 K CA -0.917 55.418 56.287 0.080 0.000 0.799 163 K CB 2.554 34.866 32.500 -0.314 0.000 1.154 163 K HN 0.295 nan 8.250 nan 0.000 0.425 164 L N 3.099 124.333 121.223 0.018 0.000 2.295 164 L HA 0.517 4.857 4.340 -0.001 0.000 0.285 164 L C -1.724 175.075 176.870 -0.119 0.000 1.035 164 L CA -0.040 54.863 54.840 0.105 0.000 0.806 164 L CB 0.402 42.576 42.059 0.192 0.000 1.214 164 L HN 0.521 nan 8.230 nan 0.000 0.426 165 W N 3.696 125.018 121.300 0.036 0.000 2.706 165 W HA 0.674 5.334 4.660 -0.000 0.000 0.346 165 W C -0.592 175.884 176.519 -0.072 0.000 1.071 165 W CA -0.473 56.882 57.345 0.017 0.000 1.206 165 W CB 1.258 30.799 29.460 0.134 0.000 1.413 165 W HN 0.461 nan 8.180 nan 0.000 0.542 166 Q N 2.915 122.787 119.800 0.121 0.000 2.321 166 Q HA 0.324 4.664 4.340 -0.001 0.000 0.270 166 Q C 0.275 176.228 176.000 -0.079 0.000 1.032 166 Q CA -0.305 55.468 55.803 -0.050 0.000 0.784 166 Q CB 0.965 29.655 28.738 -0.080 0.000 1.264 166 Q HN 0.643 nan 8.270 nan 0.000 0.448 167 N N 2.157 120.695 118.700 -0.269 0.000 1.188 167 N HA -0.269 4.471 4.740 -0.001 0.000 0.128 167 N C -0.315 174.895 175.510 -0.499 0.000 0.759 167 N CA 1.931 54.539 53.050 -0.737 0.000 0.905 167 N CB -1.003 37.265 38.487 -0.366 0.000 1.156 167 N HN 0.917 nan 8.380 nan 0.000 0.553 168 D N 1.377 121.658 120.400 -0.197 0.000 2.463 168 D HA 0.248 4.888 4.640 -0.001 0.000 0.224 168 D C -0.380 176.103 176.300 0.305 0.000 1.174 168 D CA 0.276 54.324 54.000 0.081 0.000 0.829 168 D CB -0.105 40.773 40.800 0.131 0.000 0.993 168 D HN 0.352 nan 8.370 nan 0.000 0.497 169 K N -0.007 120.559 120.400 0.277 0.000 2.259 169 K HA 0.487 4.807 4.320 -0.001 0.000 0.252 169 K C -0.674 175.947 176.600 0.035 0.000 0.936 169 K CA -1.103 55.288 56.287 0.174 0.000 0.810 169 K CB 3.082 35.604 32.500 0.037 0.000 1.143 169 K HN -0.170 nan 8.250 nan 0.000 0.427 170 V N 4.577 124.278 119.914 -0.356 0.000 2.521 170 V HA 0.021 4.140 4.120 -0.001 0.000 0.286 170 V C 1.283 177.165 176.094 -0.354 0.000 1.034 170 V CA 0.206 62.088 62.300 -0.697 0.000 1.045 170 V CB 0.173 31.469 31.823 -0.878 0.000 0.974 170 V HN 0.784 nan 8.190 nan 0.000 0.480 171 I N 1.057 121.449 120.570 -0.298 0.000 4.035 171 I HA 0.478 4.648 4.170 -0.001 0.000 0.321 171 I C 0.652 176.630 176.117 -0.233 0.000 1.289 171 I CA 0.298 61.478 61.300 -0.200 0.000 1.236 171 I CB 0.285 38.215 38.000 -0.118 0.000 1.076 171 I HN 0.531 nan 8.210 nan 0.000 0.418 172 K N 0.809 121.025 120.400 -0.308 0.000 2.557 172 K HA 0.475 4.795 4.320 -0.001 0.000 0.261 172 K C -1.402 174.906 176.600 -0.486 0.000 0.932 172 K CA -0.413 55.631 56.287 -0.405 0.000 0.829 172 K CB 2.481 34.708 32.500 -0.454 0.000 1.358 172 K HN -0.044 nan 8.250 nan 0.000 0.430 173 T N 3.177 117.431 114.554 -0.500 0.000 2.807 173 T HA 0.501 4.851 4.350 -0.001 0.000 0.279 173 T C -1.114 173.338 174.700 -0.413 0.000 0.993 173 T CA -0.403 61.487 62.100 -0.350 0.000 0.970 173 T CB 0.259 68.996 68.868 -0.218 0.000 0.950 173 T HN 0.280 nan 8.240 nan 0.000 0.441 174 F N 2.435 122.405 119.950 0.033 0.000 2.293 174 F HA 0.325 4.851 4.527 -0.001 0.000 0.370 174 F C 1.493 177.344 175.800 0.085 0.000 1.090 174 F CA -0.914 57.136 58.000 0.083 0.000 1.133 174 F CB 0.973 40.090 39.000 0.194 0.000 1.360 174 F HN 0.629 nan 8.300 nan 0.000 0.489 175 S N 0.193 115.991 115.700 0.163 0.000 2.540 175 S HA 0.182 4.651 4.470 -0.001 0.000 0.218 175 S C 1.462 176.126 174.600 0.106 0.000 0.977 175 S CA 0.259 58.533 58.200 0.123 0.000 0.918 175 S CB 0.349 63.584 63.200 0.058 0.000 0.806 175 S HN 0.643 nan 8.310 nan 0.000 0.496 176 G N 1.008 109.871 108.800 0.106 0.000 3.502 176 G HA2 0.335 4.295 3.960 -0.001 0.000 0.267 176 G HA3 0.335 4.295 3.960 -0.001 0.000 0.267 176 G C 0.812 175.728 174.900 0.026 0.000 1.090 176 G CA -0.153 44.982 45.100 0.059 0.000 0.795 176 G HN 0.394 nan 8.290 nan 0.000 0.535 177 I N 0.060 120.650 120.570 0.034 0.000 2.512 177 I HA 0.198 4.368 4.170 -0.001 0.000 0.247 177 I C 0.445 176.359 176.117 -0.339 0.000 1.094 177 I CA 0.742 61.958 61.300 -0.140 0.000 1.427 177 I CB -0.878 37.073 38.000 -0.083 0.000 1.149 177 I HN 0.074 nan 8.210 nan 0.000 0.438 178 H N -0.245 118.875 119.070 0.084 0.000 2.717 178 H HA 0.316 4.872 4.556 -0.001 0.000 0.366 178 H C -0.108 175.254 175.328 0.058 0.000 1.132 178 H CA -0.442 55.643 56.048 0.061 0.000 1.180 178 H CB 1.318 31.117 29.762 0.061 0.000 1.678 178 H HN -0.163 nan 8.280 nan 0.000 0.537 179 N N 1.799 120.597 118.700 0.164 0.000 2.558 179 N HA 0.082 4.821 4.740 -0.001 0.000 0.281 179 N C -1.300 174.265 175.510 0.092 0.000 1.219 179 N CA 0.097 53.212 53.050 0.108 0.000 0.942 179 N CB 0.178 38.709 38.487 0.073 0.000 1.241 179 N HN 0.579 nan 8.380 nan 0.000 0.511 180 D N -1.686 118.775 120.400 0.101 0.000 2.692 180 D HA 0.143 4.783 4.640 -0.001 0.000 0.290 180 D C -0.856 175.447 176.300 0.005 0.000 1.281 180 D CA -0.491 53.530 54.000 0.034 0.000 0.804 180 D CB 1.444 42.249 40.800 0.008 0.000 1.331 180 D HN -0.225 nan 8.370 nan 0.000 0.432 181 V N 1.113 120.992 119.914 -0.058 0.000 2.681 181 V HA 0.060 4.180 4.120 -0.001 0.000 0.306 181 V C 0.317 176.341 176.094 -0.117 0.000 1.077 181 V CA 0.093 62.358 62.300 -0.059 0.000 1.224 181 V CB 0.519 32.260 31.823 -0.137 0.000 0.879 181 V HN 0.273 nan 8.190 nan 0.000 0.494 182 V N 7.611 127.509 119.914 -0.026 0.000 2.407 182 V HA 0.391 4.511 4.120 -0.001 0.000 0.278 182 V C 0.978 177.067 176.094 -0.010 0.000 1.037 182 V CA -0.578 61.681 62.300 -0.068 0.000 0.900 182 V CB 1.293 33.156 31.823 0.065 0.000 0.983 182 V HN 0.808 nan 8.190 nan 0.000 0.459 183 R N 1.400 121.851 120.500 -0.081 0.000 2.195 183 R HA 0.315 4.655 4.340 -0.001 0.000 0.197 183 R C 0.466 176.897 176.300 0.219 0.000 0.990 183 R CA 0.468 56.538 56.100 -0.051 0.000 1.048 183 R CB 0.306 30.501 30.300 -0.174 0.000 0.997 183 R HN 0.769 nan 8.270 nan 0.000 0.502 184 H N -0.965 118.131 119.070 0.042 0.000 3.042 184 H HA 0.441 4.997 4.556 -0.001 0.000 0.346 184 H C -1.339 174.047 175.328 0.098 0.000 1.294 184 H CA -0.590 55.512 56.048 0.090 0.000 1.141 184 H CB 1.920 31.733 29.762 0.085 0.000 1.872 184 H HN -0.138 nan 8.280 nan 0.000 0.541 185 L N 1.314 122.479 121.223 -0.095 0.000 2.409 185 L HA 0.720 5.060 4.340 -0.001 0.000 0.262 185 L C -0.753 176.160 176.870 0.071 0.000 0.992 185 L CA -0.879 53.974 54.840 0.021 0.000 0.817 185 L CB 2.211 44.231 42.059 -0.064 0.000 1.350 185 L HN 0.633 nan 8.230 nan 0.000 0.411 186 A N 1.910 124.821 122.820 0.152 0.000 2.381 186 A HA 0.734 5.053 4.320 -0.001 0.000 0.299 186 A C -0.996 176.696 177.584 0.179 0.000 1.049 186 A CA -0.499 51.629 52.037 0.152 0.000 0.715 186 A CB 1.678 20.769 19.000 0.152 0.000 1.222 186 A HN 0.338 nan 8.150 nan 0.000 0.428 187 V N 4.015 124.023 119.914 0.157 0.000 2.408 187 V HA 0.114 4.234 4.120 -0.001 0.000 0.267 187 V C 1.283 177.475 176.094 0.164 0.000 1.047 187 V CA -0.046 62.361 62.300 0.179 0.000 0.937 187 V CB 0.915 32.825 31.823 0.143 0.000 0.999 187 V HN 0.753 nan 8.190 nan 0.000 0.472 188 V N 3.940 123.962 119.914 0.181 0.000 2.346 188 V HA 0.020 4.139 4.120 -0.001 0.000 0.244 188 V C 0.661 176.839 176.094 0.140 0.000 1.037 188 V CA 1.878 64.264 62.300 0.143 0.000 1.029 188 V CB -0.411 31.488 31.823 0.128 0.000 0.663 188 V HN 1.154 nan 8.190 nan 0.000 0.454 189 D N -3.521 116.986 120.400 0.178 0.000 2.851 189 D HA 0.120 4.760 4.640 -0.001 0.000 0.339 189 D C -0.023 176.374 176.300 0.161 0.000 1.347 189 D CA -0.464 53.632 54.000 0.159 0.000 0.888 189 D CB -0.114 40.779 40.800 0.154 0.000 1.431 189 D HN -0.199 nan 8.370 nan 0.000 0.509 190 D N -1.000 119.473 120.400 0.121 0.000 2.263 190 D HA 0.083 4.723 4.640 -0.001 0.000 0.208 190 D C 1.702 178.047 176.300 0.075 0.000 0.971 190 D CA 1.737 55.787 54.000 0.083 0.000 0.867 190 D CB -0.221 40.606 40.800 0.044 0.000 0.929 190 D HN 0.552 nan 8.370 nan 0.000 0.492 191 G N -1.596 107.251 108.800 0.079 0.000 3.159 191 G HA2 0.073 4.033 3.960 -0.001 0.000 0.232 191 G HA3 0.073 4.033 3.960 -0.001 0.000 0.232 191 G C -0.258 174.349 174.900 -0.489 0.000 1.116 191 G CA -0.181 44.837 45.100 -0.137 0.000 0.767 191 G HN 0.253 nan 8.290 nan 0.000 0.547 192 H N -1.053 118.073 119.070 0.094 0.000 3.038 192 H HA 0.524 5.080 4.556 -0.001 0.000 0.362 192 H C -1.206 174.195 175.328 0.123 0.000 1.167 192 H CA -0.970 55.099 56.048 0.034 0.000 1.197 192 H CB 1.611 31.374 29.762 0.000 0.000 1.840 192 H HN 0.152 nan 8.280 nan 0.000 0.540 193 F N 0.845 120.839 119.950 0.074 0.000 2.629 193 F HA 0.763 5.290 4.527 -0.000 0.000 0.316 193 F C -1.218 174.602 175.800 0.033 0.000 1.081 193 F CA -1.501 56.520 58.000 0.035 0.000 0.954 193 F CB 1.228 40.212 39.000 -0.028 0.000 1.337 193 F HN 0.482 nan 8.300 nan 0.000 0.474 194 I N 0.977 121.705 120.570 0.263 0.000 2.562 194 I HA 0.884 5.053 4.170 -0.001 0.000 0.301 194 I C -0.729 175.596 176.117 0.346 0.000 1.003 194 I CA -0.792 60.615 61.300 0.177 0.000 1.127 194 I CB 2.077 40.132 38.000 0.091 0.000 1.304 194 I HN 0.799 nan 8.210 nan 0.000 0.446 195 S N 4.065 119.952 115.700 0.312 0.000 2.599 195 S HA 0.863 5.333 4.470 -0.001 0.000 0.287 195 S C -0.432 174.322 174.600 0.256 0.000 1.105 195 S CA -0.660 57.746 58.200 0.343 0.000 0.899 195 S CB 1.526 65.039 63.200 0.522 0.000 1.100 195 S HN 1.158 nan 8.310 nan 0.000 0.482 196 C N -0.302 119.065 119.300 0.111 0.000 3.080 196 C HA 0.994 5.453 4.460 -0.001 0.000 0.307 196 C C -0.235 174.585 174.990 -0.284 0.000 1.311 196 C CA -0.469 58.523 59.018 -0.043 0.000 1.533 196 C CB 0.974 28.705 27.740 -0.015 0.000 1.970 196 C HN 1.189 nan 8.230 nan 0.000 0.467 197 S N 0.126 115.611 115.700 -0.358 0.000 2.596 197 S HA 0.430 4.900 4.470 -0.001 0.000 0.270 197 S C 0.197 174.641 174.600 -0.259 0.000 1.155 197 S CA -0.436 57.501 58.200 -0.440 0.000 0.827 197 S CB 1.325 63.999 63.200 -0.876 0.000 1.130 197 S HN 0.837 nan 8.310 nan 0.000 0.467 198 N N 1.929 120.458 118.700 -0.284 0.000 2.519 198 N HA -0.078 4.662 4.740 -0.001 0.000 0.186 198 N C 0.884 176.414 175.510 0.033 0.000 1.062 198 N CA 1.386 54.291 53.050 -0.242 0.000 0.910 198 N CB -0.383 37.732 38.487 -0.620 0.000 0.958 198 N HN 0.754 nan 8.380 nan 0.000 0.445 199 D N -1.009 119.386 120.400 -0.008 0.000 2.378 199 D HA 0.043 4.683 4.640 -0.001 0.000 0.227 199 D C 1.235 177.587 176.300 0.087 0.000 1.012 199 D CA 0.737 54.781 54.000 0.073 0.000 0.905 199 D CB -0.527 40.338 40.800 0.109 0.000 0.895 199 D HN 0.183 nan 8.370 nan 0.000 0.532 200 G N -0.440 108.397 108.800 0.061 0.000 2.157 200 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.248 200 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.248 200 G C -0.055 174.909 174.900 0.107 0.000 0.979 200 G CA 0.340 45.485 45.100 0.074 0.000 0.650 200 G HN 0.420 nan 8.290 nan 0.000 0.529 201 L N -0.037 121.242 121.223 0.094 0.000 2.333 201 L HA 0.793 5.133 4.340 -0.001 0.000 0.269 201 L C 0.317 177.263 176.870 0.126 0.000 1.010 201 L CA -1.324 53.588 54.840 0.120 0.000 0.818 201 L CB 1.912 44.065 42.059 0.156 0.000 1.306 201 L HN 0.024 nan 8.230 nan 0.000 0.430 202 I N 1.758 122.366 120.570 0.063 0.000 2.474 202 I HA 0.432 4.601 4.170 -0.001 0.000 0.294 202 I C -0.585 175.612 176.117 0.133 0.000 1.005 202 I CA -0.559 60.775 61.300 0.057 0.000 1.113 202 I CB 1.844 39.729 38.000 -0.193 0.000 1.289 202 I HN 0.479 nan 8.210 nan 0.000 0.436 203 K N 5.521 126.005 120.400 0.140 0.000 2.464 203 K HA 0.546 4.865 4.320 -0.001 0.000 0.253 203 K C -1.513 175.085 176.600 -0.003 0.000 0.933 203 K CA -0.965 55.340 56.287 0.032 0.000 0.801 203 K CB 3.053 35.488 32.500 -0.109 0.000 1.271 203 K HN 0.291 nan 8.250 nan 0.000 0.430 204 L N 2.864 124.068 121.223 -0.033 0.000 2.275 204 L HA 0.424 4.763 4.340 -0.001 0.000 0.288 204 L C -1.201 175.521 176.870 -0.247 0.000 1.046 204 L CA -0.267 54.518 54.840 -0.092 0.000 0.805 204 L CB 1.428 43.494 42.059 0.012 0.000 1.193 204 L HN 0.376 nan 8.230 nan 0.000 0.426 205 V N 4.805 124.417 119.914 -0.503 0.000 2.656 205 V HA 0.405 4.525 4.120 -0.001 0.000 0.307 205 V C -0.138 175.648 176.094 -0.513 0.000 1.051 205 V CA -0.883 61.026 62.300 -0.652 0.000 0.893 205 V CB 1.636 32.684 31.823 -1.292 0.000 0.999 205 V HN 0.798 nan 8.190 nan 0.000 0.426 209 T N -1.864 112.695 114.554 0.008 0.000 3.054 209 T HA 0.302 4.652 4.350 -0.001 0.000 0.259 209 T C 1.860 176.576 174.700 0.026 0.000 1.092 209 T CA 1.132 63.196 62.100 -0.060 0.000 1.121 209 T CB 0.066 68.930 68.868 -0.007 0.000 0.912 209 T HN 1.002 nan 8.240 nan 0.000 0.489 210 G N 1.556 110.466 108.800 0.184 0.000 2.179 210 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.260 210 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.260 210 G C -0.348 174.632 174.900 0.134 0.000 0.977 210 G CA 0.072 45.376 45.100 0.340 0.000 0.641 210 G HN 0.604 nan 8.290 nan 0.000 0.533 211 D N 0.182 120.605 120.400 0.039 0.000 2.382 211 D HA 0.388 5.028 4.640 -0.001 0.000 0.245 211 D C 0.780 177.041 176.300 -0.064 0.000 1.120 211 D CA -0.081 53.913 54.000 -0.011 0.000 0.890 211 D CB 1.673 42.466 40.800 -0.012 0.000 1.201 211 D HN 0.101 nan 8.370 nan 0.000 0.433 212 V N 3.604 123.472 119.914 -0.077 0.000 2.427 212 V HA 0.032 4.152 4.120 -0.001 0.000 0.268 212 V C 1.471 177.508 176.094 -0.096 0.000 1.046 212 V CA -0.049 62.181 62.300 -0.117 0.000 0.970 212 V CB 0.780 32.531 31.823 -0.121 0.000 1.001 212 V HN 0.437 nan 8.190 nan 0.000 0.476 213 L N 4.218 125.380 121.223 -0.101 0.000 2.354 213 L HA 0.341 4.681 4.340 -0.001 0.000 0.212 213 L C 1.084 177.888 176.870 -0.110 0.000 1.091 213 L CA 0.574 55.370 54.840 -0.073 0.000 0.828 213 L CB 0.070 42.110 42.059 -0.032 0.000 0.973 213 L HN 0.589 nan 8.230 nan 0.000 0.461 214 R N -0.916 119.488 120.500 -0.159 0.000 2.604 214 R HA 0.338 4.677 4.340 -0.001 0.000 0.261 214 R C -1.593 174.510 176.300 -0.328 0.000 1.080 214 R CA -0.321 55.618 56.100 -0.269 0.000 0.917 214 R CB 1.980 32.077 30.300 -0.338 0.000 1.252 214 R HN -0.247 nan 8.270 nan 0.000 0.456 215 T N 3.320 117.640 114.554 -0.390 0.000 2.824 215 T HA 0.421 4.771 4.350 -0.001 0.000 0.282 215 T C -1.397 173.020 174.700 -0.472 0.000 0.993 215 T CA -0.325 61.588 62.100 -0.313 0.000 0.967 215 T CB 0.654 69.425 68.868 -0.161 0.000 0.960 215 T HN 0.319 nan 8.240 nan 0.000 0.441 216 Y N 1.803 121.950 120.300 -0.255 0.000 2.417 216 Y HA 0.431 4.981 4.550 -0.001 0.000 0.336 216 Y C 0.667 176.354 175.900 -0.355 0.000 0.961 216 Y CA -0.846 56.982 58.100 -0.453 0.000 1.215 216 Y CB 0.815 38.608 38.460 -1.112 0.000 1.120 216 Y HN 0.593 nan 8.280 nan 0.000 0.499 217 E N 1.691 121.939 120.200 0.080 0.000 2.191 217 E HA 0.617 4.966 4.350 -0.001 0.000 0.278 217 E C 0.440 177.260 176.600 0.366 0.000 0.972 217 E CA -0.100 56.402 56.400 0.169 0.000 0.804 217 E CB 1.135 30.896 29.700 0.102 0.000 1.110 217 E HN 0.893 nan 8.360 nan 0.000 0.394 218 G N 3.269 112.260 108.800 0.317 0.000 3.758 218 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.206 218 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.206 218 G C -0.402 174.563 174.900 0.109 0.000 0.946 218 G CA -0.581 44.648 45.100 0.215 0.000 0.885 218 G HN 0.645 nan 8.290 nan 0.000 0.392 219 H N 1.320 120.519 119.070 0.214 0.000 2.972 219 H HA 0.338 4.894 4.556 -0.001 0.000 0.343 219 H C 1.036 176.375 175.328 0.019 0.000 1.054 219 H CA 1.106 57.206 56.048 0.086 0.000 1.412 219 H CB 1.041 30.847 29.762 0.073 0.000 1.385 219 H HN 0.305 nan 8.280 nan 0.000 0.600 220 E N 1.099 121.362 120.200 0.105 0.000 2.476 220 E HA 0.076 4.426 4.350 -0.001 0.000 0.199 220 E C 0.233 176.807 176.600 -0.044 0.000 1.021 220 E CA 0.031 56.440 56.400 0.015 0.000 0.907 220 E CB 0.757 30.443 29.700 -0.024 0.000 0.974 220 E HN 0.388 nan 8.360 nan 0.000 0.489 221 S N -0.849 114.806 115.700 -0.075 0.000 3.070 221 S HA 0.352 4.822 4.470 -0.001 0.000 0.320 221 S C -1.215 173.270 174.600 -0.190 0.000 1.215 221 S CA -0.807 57.256 58.200 -0.229 0.000 0.956 221 S CB 0.036 62.983 63.200 -0.421 0.000 1.337 221 S HN -0.031 nan 8.310 nan 0.000 0.639 222 F N 2.133 121.889 119.950 -0.322 0.000 2.602 222 F HA 0.315 4.842 4.527 -0.001 0.000 0.367 222 F C 0.447 175.794 175.800 -0.755 0.000 1.126 222 F CA -0.766 56.935 58.000 -0.498 0.000 1.321 222 F CB -0.227 38.418 39.000 -0.592 0.000 1.094 222 F HN 0.133 nan 8.300 nan 0.000 0.594 223 V N 4.708 124.372 119.914 -0.417 0.000 2.370 223 V HA 0.138 4.258 4.120 -0.001 0.000 0.279 223 V C -0.053 175.819 176.094 -0.370 0.000 1.029 223 V CA -0.521 61.464 62.300 -0.525 0.000 0.870 223 V CB 0.837 32.444 31.823 -0.359 0.000 0.984 223 V HN 0.657 nan 8.190 nan 0.000 0.451 224 Y N 2.080 122.280 120.300 -0.167 0.000 2.503 224 Y HA 0.371 4.921 4.550 -0.000 0.000 0.277 224 Y C 0.903 176.711 175.900 -0.154 0.000 1.102 224 Y CA -0.381 57.651 58.100 -0.114 0.000 1.261 224 Y CB 0.506 38.962 38.460 -0.006 0.000 1.096 224 Y HN 0.615 nan 8.280 nan 0.000 0.546 225 C N 1.240 120.516 119.300 -0.040 0.000 2.985 225 C HA 0.739 5.199 4.460 -0.001 0.000 0.332 225 C C -1.193 173.760 174.990 -0.061 0.000 1.164 225 C CA -1.080 57.797 59.018 -0.234 0.000 1.347 225 C CB 0.152 27.750 27.740 -0.237 0.000 1.764 225 C HN 0.282 nan 8.230 nan 0.000 0.489 226 I N 2.646 123.237 120.570 0.035 0.000 2.802 226 I HA 0.755 4.925 4.170 -0.001 0.000 0.298 226 I C -1.257 174.946 176.117 0.144 0.000 1.176 226 I CA -0.610 60.748 61.300 0.098 0.000 1.025 226 I CB 2.165 40.224 38.000 0.099 0.000 1.243 226 I HN 0.373 nan 8.210 nan 0.000 0.424 227 K N 4.770 125.230 120.400 0.100 0.000 2.508 227 K HA 0.610 4.930 4.320 -0.001 0.000 0.260 227 K C -1.414 175.235 176.600 0.082 0.000 0.949 227 K CA -0.692 55.659 56.287 0.107 0.000 0.834 227 K CB 3.028 35.584 32.500 0.092 0.000 1.365 227 K HN 0.668 nan 8.250 nan 0.000 0.437 228 L N 2.811 124.088 121.223 0.090 0.000 2.276 228 L HA 0.424 4.764 4.340 -0.001 0.000 0.286 228 L C 0.294 177.215 176.870 0.086 0.000 1.061 228 L CA -0.773 54.115 54.840 0.080 0.000 0.807 228 L CB 0.457 42.568 42.059 0.085 0.000 1.177 228 L HN 0.299 nan 8.230 nan 0.000 0.429 229 L N 4.593 125.868 121.223 0.086 0.000 2.439 229 L HA 0.224 4.564 4.340 -0.001 0.000 0.261 229 L C -1.196 175.737 176.870 0.106 0.000 1.153 229 L CA -1.471 53.431 54.840 0.104 0.000 0.808 229 L CB 0.521 42.655 42.059 0.124 0.000 1.126 229 L HN 0.401 nan 8.230 nan 0.000 0.460 230 P HA -0.171 nan 4.420 nan 0.000 0.216 230 P C 0.653 178.007 177.300 0.091 0.000 1.150 230 P CA 1.253 64.413 63.100 0.101 0.000 0.843 230 P CB -0.089 31.672 31.700 0.103 0.000 0.787 231 N N -1.272 117.485 118.700 0.096 0.000 2.461 231 N HA 0.037 4.776 4.740 -0.001 0.000 0.188 231 N C 1.250 176.807 175.510 0.080 0.000 1.134 231 N CA 0.984 54.084 53.050 0.084 0.000 0.878 231 N CB -0.950 37.590 38.487 0.087 0.000 0.972 231 N HN 0.234 nan 8.380 nan 0.000 0.456 232 G N -0.696 108.153 108.800 0.081 0.000 2.195 232 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.246 232 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.246 232 G C -0.368 174.577 174.900 0.075 0.000 0.984 232 G CA 0.179 45.322 45.100 0.073 0.000 0.633 232 G HN 0.467 nan 8.290 nan 0.000 0.525 233 D N 0.269 120.723 120.400 0.090 0.000 2.362 233 D HA 0.459 5.099 4.640 -0.001 0.000 0.238 233 D C 1.031 177.376 176.300 0.076 0.000 1.212 233 D CA 0.275 54.334 54.000 0.098 0.000 0.902 233 D CB 0.672 41.546 40.800 0.123 0.000 1.180 233 D HN 0.366 nan 8.370 nan 0.000 0.445 234 I N 0.704 121.317 120.570 0.072 0.000 2.412 234 I HA 0.227 4.397 4.170 -0.001 0.000 0.296 234 I C -0.084 176.128 176.117 0.159 0.000 0.987 234 I CA -0.920 60.410 61.300 0.051 0.000 1.180 234 I CB 1.944 39.852 38.000 -0.154 0.000 1.340 234 I HN -0.066 nan 8.210 nan 0.000 0.455 235 V N 6.230 126.202 119.914 0.096 0.000 2.459 235 V HA 0.718 4.837 4.120 -0.001 0.000 0.295 235 V C -0.152 176.015 176.094 0.121 0.000 1.029 235 V CA 0.047 62.390 62.300 0.072 0.000 0.874 235 V CB 1.821 33.604 31.823 -0.066 0.000 0.985 235 V HN 0.905 nan 8.190 nan 0.000 0.438 236 S N 6.029 121.852 115.700 0.205 0.000 2.632 236 S HA 0.908 5.378 4.470 -0.001 0.000 0.289 236 S C -0.516 174.188 174.600 0.174 0.000 1.115 236 S CA -0.285 58.050 58.200 0.225 0.000 0.889 236 S CB 1.549 65.019 63.200 0.450 0.000 1.116 236 S HN 1.870 nan 8.310 nan 0.000 0.486 237 C N -0.996 118.342 119.300 0.062 0.000 3.239 237 C HA 1.056 5.516 4.460 -0.001 0.000 0.317 237 C C 0.318 175.196 174.990 -0.188 0.000 1.310 237 C CA 0.268 59.292 59.018 0.010 0.000 1.371 237 C CB 0.842 28.577 27.740 -0.008 0.000 1.714 237 C HN 1.689 nan 8.230 nan 0.000 0.473 238 G N 0.484 109.156 108.800 -0.214 0.000 2.500 238 G HA2 0.476 4.435 3.960 -0.001 0.000 0.299 238 G HA3 0.476 4.435 3.960 -0.001 0.000 0.299 238 G C -0.306 174.394 174.900 -0.333 0.000 1.242 238 G CA 0.353 45.200 45.100 -0.421 0.000 0.859 238 G HN 0.858 nan 8.290 nan 0.000 0.481 239 E N 0.273 120.149 120.200 -0.540 0.000 2.418 239 E HA -0.028 4.321 4.350 -0.001 0.000 0.197 239 E C 1.490 177.939 176.600 -0.252 0.000 1.026 239 E CA 1.537 57.728 56.400 -0.348 0.000 0.862 239 E CB 0.013 29.419 29.700 -0.491 0.000 0.799 239 E HN 0.452 nan 8.360 nan 0.000 0.518 240 D N -0.297 119.991 120.400 -0.186 0.000 2.325 240 D HA -0.032 4.608 4.640 -0.001 0.000 0.234 240 D C -0.011 176.238 176.300 -0.085 0.000 1.122 240 D CA -0.065 53.871 54.000 -0.107 0.000 0.850 240 D CB -0.254 40.528 40.800 -0.031 0.000 0.921 240 D HN 0.127 nan 8.370 nan 0.000 0.513 241 R N -1.462 118.972 120.500 -0.110 0.000 3.919 241 R HA -0.131 4.208 4.340 -0.001 0.000 0.412 241 R C -0.193 176.055 176.300 -0.086 0.000 1.102 241 R CA 1.237 57.273 56.100 -0.105 0.000 1.082 241 R CB -3.160 27.084 30.300 -0.093 0.000 1.671 241 R HN 0.546 nan 8.270 nan 0.000 0.540 242 T N -2.734 111.788 114.554 -0.053 0.000 2.912 242 T HA 0.683 5.033 4.350 -0.001 0.000 0.288 242 T C 0.154 174.838 174.700 -0.026 0.000 1.030 242 T CA -0.789 61.274 62.100 -0.062 0.000 1.020 242 T CB 2.754 71.567 68.868 -0.093 0.000 1.056 242 T HN -0.014 nan 8.240 nan 0.000 0.480 243 V N 2.929 122.765 119.914 -0.130 0.000 2.435 243 V HA 0.605 4.725 4.120 -0.001 0.000 0.290 243 V C 0.166 176.126 176.094 -0.223 0.000 1.030 243 V CA -0.842 61.365 62.300 -0.156 0.000 0.881 243 V CB 1.284 32.929 31.823 -0.297 0.000 0.983 243 V HN 0.863 nan 8.190 nan 0.000 0.445 244 R N 4.624 125.018 120.500 -0.177 0.000 2.750 244 R HA 0.678 5.018 4.340 -0.001 0.000 0.281 244 R C -1.535 174.531 176.300 -0.390 0.000 0.972 244 R CA -0.887 54.972 56.100 -0.400 0.000 0.912 244 R CB 2.384 32.312 30.300 -0.620 0.000 1.187 244 R HN 0.440 nan 8.270 nan 0.000 0.464 245 I N 1.921 122.187 120.570 -0.506 0.000 2.406 245 I HA 0.353 4.523 4.170 -0.001 0.000 0.290 245 I C -0.864 175.015 176.117 -0.398 0.000 0.999 245 I CA -1.017 60.110 61.300 -0.289 0.000 1.124 245 I CB 1.221 39.141 38.000 -0.134 0.000 1.289 245 I HN 0.539 nan 8.210 nan 0.000 0.441 246 W N 3.512 124.768 121.300 -0.073 0.000 2.632 246 W HA 0.454 5.113 4.660 -0.001 0.000 0.328 246 W C 0.604 177.121 176.519 -0.003 0.000 1.044 246 W CA -0.899 56.415 57.345 -0.052 0.000 1.225 246 W CB 1.389 30.728 29.460 -0.203 0.000 1.396 246 W HN 0.425 nan 8.180 nan 0.000 0.499 247 S N 3.333 119.197 115.700 0.273 0.000 2.455 247 S HA 0.037 4.506 4.470 -0.001 0.000 0.278 247 S C 1.367 176.109 174.600 0.237 0.000 1.216 247 S CA -0.298 58.023 58.200 0.202 0.000 1.055 247 S CB 0.539 63.834 63.200 0.157 0.000 0.939 247 S HN 0.658 nan 8.310 nan 0.000 0.494 248 K N 3.717 124.221 120.400 0.175 0.000 2.057 248 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 248 K C 1.795 178.475 176.600 0.133 0.000 1.049 248 K CA 1.825 58.209 56.287 0.162 0.000 0.931 248 K CB -0.215 32.350 32.500 0.107 0.000 0.714 248 K HN 0.779 nan 8.250 nan 0.000 0.440 249 E N 0.712 120.975 120.200 0.106 0.000 2.051 249 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 249 E C 0.950 177.595 176.600 0.076 0.000 0.991 249 E CA 2.076 58.523 56.400 0.078 0.000 0.799 249 E CB 0.055 29.796 29.700 0.067 0.000 0.748 249 E HN 0.474 nan 8.360 nan 0.000 0.449 250 N N -1.588 117.169 118.700 0.096 0.000 2.254 250 N HA 0.182 4.921 4.740 -0.001 0.000 0.190 250 N C 0.513 176.083 175.510 0.100 0.000 1.107 250 N CA 0.331 53.431 53.050 0.083 0.000 0.869 250 N CB 1.185 39.717 38.487 0.076 0.000 0.983 250 N HN 0.263 nan 8.380 nan 0.000 0.487 251 G N 1.166 110.064 108.800 0.164 0.000 2.168 251 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.257 251 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.257 251 G C 0.042 175.099 174.900 0.262 0.000 0.997 251 G CA 0.790 46.005 45.100 0.192 0.000 0.708 251 G HN 0.473 nan 8.290 nan 0.000 0.520 252 S N -1.244 114.632 115.700 0.293 0.000 2.648 252 S HA 0.788 5.258 4.470 -0.001 0.000 0.305 252 S C -0.149 174.649 174.600 0.329 0.000 1.094 252 S CA -0.973 57.396 58.200 0.282 0.000 0.983 252 S CB 2.463 65.746 63.200 0.139 0.000 1.101 252 S HN 1.285 nan 8.310 nan 0.000 0.514 253 L N 1.575 122.912 121.223 0.191 0.000 2.410 253 L HA 0.423 4.763 4.340 -0.001 0.000 0.273 253 L C 1.016 177.782 176.870 -0.173 0.000 1.144 253 L CA 0.606 55.315 54.840 -0.218 0.000 0.863 253 L CB 0.334 42.148 42.059 -0.407 0.000 1.140 253 L HN 0.994 nan 8.230 nan 0.000 0.463 254 K N 2.875 123.144 120.400 -0.220 0.000 2.287 254 K HA 0.156 4.476 4.320 -0.001 0.000 0.199 254 K C 0.124 176.635 176.600 -0.148 0.000 1.061 254 K CA 0.237 56.456 56.287 -0.115 0.000 0.976 254 K CB 0.401 32.879 32.500 -0.038 0.000 0.898 254 K HN 0.788 nan 8.250 nan 0.000 0.492 255 Q N 0.452 120.105 119.800 -0.245 0.000 2.353 255 Q HA 0.326 4.666 4.340 -0.001 0.000 0.275 255 Q C -2.027 173.779 176.000 -0.322 0.000 1.029 255 Q CA -0.771 54.903 55.803 -0.215 0.000 0.848 255 Q CB 2.597 31.265 28.738 -0.116 0.000 1.390 255 Q HN -0.041 nan 8.270 nan 0.000 0.401 256 V N 4.662 124.414 119.914 -0.270 0.000 2.483 256 V HA 0.517 4.637 4.120 -0.001 0.000 0.297 256 V C -0.515 175.439 176.094 -0.233 0.000 1.027 256 V CA -0.530 61.598 62.300 -0.287 0.000 0.855 256 V CB 1.674 33.339 31.823 -0.264 0.000 0.995 256 V HN 0.690 nan 8.190 nan 0.000 0.424 257 I N 3.759 124.169 120.570 -0.267 0.000 2.339 257 I HA 0.431 4.601 4.170 -0.001 0.000 0.290 257 I C 0.138 176.136 176.117 -0.198 0.000 0.994 257 I CA -0.054 61.090 61.300 -0.262 0.000 1.191 257 I CB 1.949 39.667 38.000 -0.468 0.000 1.343 257 I HN 0.517 nan 8.210 nan 0.000 0.458 258 T N 7.326 121.800 114.554 -0.134 0.000 2.771 258 T HA 0.624 4.974 4.350 -0.001 0.000 0.281 258 T C -0.203 174.458 174.700 -0.065 0.000 0.982 258 T CA -0.440 61.600 62.100 -0.100 0.000 0.978 258 T CB 1.004 69.820 68.868 -0.087 0.000 0.930 258 T HN 0.268 nan 8.240 nan 0.000 0.447 259 L N 4.701 125.888 121.223 -0.060 0.000 2.333 259 L HA 0.499 4.838 4.340 -0.001 0.000 0.269 259 L C -1.835 175.011 176.870 -0.040 0.000 1.010 259 L CA -2.564 52.258 54.840 -0.031 0.000 0.818 259 L CB 2.202 44.249 42.059 -0.020 0.000 1.306 259 L HN 0.393 nan 8.230 nan 0.000 0.430 260 P HA 0.212 nan 4.420 nan 0.000 0.218 260 P C -1.013 176.267 177.300 -0.034 0.000 1.793 260 P CA 0.078 63.160 63.100 -0.031 0.000 0.941 260 P CB 0.273 31.959 31.700 -0.022 0.000 1.919 261 A N 1.648 124.438 122.820 -0.051 0.000 2.488 261 A HA 0.459 4.778 4.320 -0.001 0.000 0.298 261 A C 1.057 178.585 177.584 -0.093 0.000 1.044 261 A CA -0.806 51.194 52.037 -0.062 0.000 0.693 261 A CB 0.803 19.761 19.000 -0.070 0.000 1.272 261 A HN 0.229 nan 8.150 nan 0.000 0.402 262 I N -0.825 119.694 120.570 -0.086 0.000 2.493 262 I HA 0.050 4.220 4.170 -0.001 0.000 0.254 262 I C 0.301 176.307 176.117 -0.185 0.000 1.160 262 I CA 1.226 62.465 61.300 -0.102 0.000 1.445 262 I CB -0.040 37.925 38.000 -0.057 0.000 1.086 262 I HN 0.254 nan 8.210 nan 0.000 0.433 263 S N 1.717 117.233 115.700 -0.306 0.000 2.575 263 S HA 0.605 5.074 4.470 -0.001 0.000 0.278 263 S C -0.564 173.621 174.600 -0.692 0.000 1.139 263 S CA -0.566 57.271 58.200 -0.604 0.000 0.954 263 S CB 2.485 64.978 63.200 -1.179 0.000 1.054 263 S HN 0.083 nan 8.310 nan 0.000 0.483 264 I N 2.434 122.713 120.570 -0.485 0.000 2.328 264 I HA 0.250 4.420 4.170 -0.001 0.000 0.287 264 I C -0.054 175.928 176.117 -0.224 0.000 1.012 264 I CA -0.483 60.634 61.300 -0.304 0.000 1.195 264 I CB 0.322 38.241 38.000 -0.134 0.000 1.350 264 I HN 0.884 nan 8.210 nan 0.000 0.464 265 W N 3.531 124.831 121.300 0.001 0.000 2.576 265 W HA 0.085 4.745 4.660 -0.000 0.000 0.275 265 W C 1.127 177.611 176.519 -0.059 0.000 1.241 265 W CA 0.146 57.443 57.345 -0.079 0.000 1.328 265 W CB 0.353 29.728 29.460 -0.142 0.000 1.092 265 W HN 0.495 nan 8.180 nan 0.000 0.586 266 S N -0.251 115.551 115.700 0.170 0.000 2.533 266 S HA 0.546 5.015 4.470 -0.001 0.000 0.271 266 S C -1.071 173.547 174.600 0.030 0.000 1.143 266 S CA -0.838 57.406 58.200 0.072 0.000 0.891 266 S CB 0.765 64.011 63.200 0.077 0.000 1.105 266 S HN 0.001 nan 8.310 nan 0.000 0.468 267 V N 1.026 120.941 119.914 0.002 0.000 2.962 267 V HA 0.933 5.053 4.120 -0.001 0.000 0.313 267 V C -1.109 174.997 176.094 0.021 0.000 1.099 267 V CA -0.706 61.594 62.300 -0.000 0.000 0.971 267 V CB 1.868 33.677 31.823 -0.023 0.000 1.028 267 V HN 0.837 nan 8.190 nan 0.000 0.430 268 D N 0.412 120.828 120.400 0.026 0.000 2.570 268 D HA 0.715 5.355 4.640 -0.001 0.000 0.244 268 D C -1.198 175.132 176.300 0.049 0.000 1.178 268 D CA -0.094 53.938 54.000 0.053 0.000 0.881 268 D CB 2.387 43.229 40.800 0.071 0.000 1.453 268 D HN 1.015 nan 8.370 nan 0.000 0.447 272 N N 2.412 121.178 118.700 0.110 0.000 2.383 272 N HA 0.418 5.157 4.740 -0.001 0.000 0.192 272 N C 1.411 176.995 175.510 0.123 0.000 1.141 272 N CA 1.067 54.178 53.050 0.101 0.000 0.851 272 N CB 0.008 38.551 38.487 0.094 0.000 0.976 272 N HN 1.279 nan 8.380 nan 0.000 0.465 273 G N -0.665 108.228 108.800 0.154 0.000 2.217 273 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.246 273 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.246 273 G C -0.520 174.573 174.900 0.321 0.000 0.990 273 G CA 0.117 45.346 45.100 0.215 0.000 0.627 273 G HN 0.463 nan 8.290 nan 0.000 0.522 274 D N 0.391 120.953 120.400 0.270 0.000 2.382 274 D HA 0.490 5.130 4.640 -0.001 0.000 0.240 274 D C 0.875 177.306 176.300 0.219 0.000 1.146 274 D CA 0.324 54.516 54.000 0.319 0.000 0.897 274 D CB 0.789 41.732 40.800 0.238 0.000 1.197 274 D HN 0.370 nan 8.370 nan 0.000 0.432 275 I N 1.957 122.636 120.570 0.182 0.000 2.404 275 I HA 0.310 4.480 4.170 -0.001 0.000 0.293 275 I C -0.052 176.108 176.117 0.073 0.000 0.992 275 I CA -0.676 60.645 61.300 0.036 0.000 1.149 275 I CB 1.183 39.071 38.000 -0.187 0.000 1.315 275 I HN 0.064 nan 8.210 nan 0.000 0.446 276 I N 6.572 127.152 120.570 0.018 0.000 2.392 276 I HA 0.466 4.636 4.170 -0.001 0.000 0.295 276 I C -0.623 175.489 176.117 -0.008 0.000 0.985 276 I CA -0.803 60.479 61.300 -0.030 0.000 1.221 276 I CB 1.759 39.724 38.000 -0.060 0.000 1.366 276 I HN 0.166 nan 8.210 nan 0.000 0.467 277 V N 4.281 124.189 119.914 -0.010 0.000 2.577 277 V HA 0.678 4.798 4.120 -0.001 0.000 0.303 277 V C 0.203 176.289 176.094 -0.013 0.000 1.042 277 V CA -0.560 61.747 62.300 0.012 0.000 0.872 277 V CB 1.793 33.663 31.823 0.078 0.000 0.998 277 V HN 0.904 nan 8.190 nan 0.000 0.423 278 G N 2.505 111.315 108.800 0.017 0.000 2.416 278 G HA2 0.743 4.703 3.960 -0.001 0.000 0.324 278 G HA3 0.743 4.703 3.960 -0.001 0.000 0.324 278 G C -0.414 174.539 174.900 0.087 0.000 1.194 278 G CA -0.195 44.930 45.100 0.041 0.000 0.922 278 G HN 0.927 nan 8.290 nan 0.000 0.467 279 S N -0.348 115.401 115.700 0.082 0.000 2.697 279 S HA 0.584 5.053 4.470 -0.001 0.000 0.289 279 S C 1.090 175.765 174.600 0.125 0.000 1.149 279 S CA 0.089 58.315 58.200 0.043 0.000 0.850 279 S CB 1.500 64.679 63.200 -0.035 0.000 1.151 279 S HN 1.076 nan 8.310 nan 0.000 0.491 280 S N -0.324 115.398 115.700 0.037 0.000 2.561 280 S HA -0.048 4.422 4.470 -0.001 0.000 0.225 280 S C 0.820 175.468 174.600 0.080 0.000 0.977 280 S CA 0.801 59.092 58.200 0.152 0.000 0.926 280 S CB -0.827 62.424 63.200 0.084 0.000 0.769 280 S HN 0.831 nan 8.310 nan 0.000 0.533 281 D N 1.153 121.575 120.400 0.035 0.000 2.336 281 D HA 0.052 4.691 4.640 -0.001 0.000 0.229 281 D C 0.069 176.395 176.300 0.042 0.000 1.061 281 D CA -0.065 53.952 54.000 0.027 0.000 0.875 281 D CB -0.822 39.981 40.800 0.005 0.000 0.904 281 D HN 0.274 nan 8.370 nan 0.000 0.525 282 N N -0.972 117.766 118.700 0.063 0.000 2.925 282 N HA -0.149 4.591 4.740 -0.001 0.000 0.244 282 N C -0.725 174.848 175.510 0.105 0.000 1.000 282 N CA 0.409 53.512 53.050 0.088 0.000 0.895 282 N CB -1.700 36.845 38.487 0.095 0.000 1.119 282 N HN 0.385 nan 8.380 nan 0.000 0.569 283 L N 0.396 121.647 121.223 0.047 0.000 2.334 283 L HA 0.646 4.986 4.340 -0.001 0.000 0.272 283 L C 0.492 177.327 176.870 -0.059 0.000 1.020 283 L CA -1.059 53.774 54.840 -0.011 0.000 0.812 283 L CB 1.814 43.842 42.059 -0.053 0.000 1.264 283 L HN -0.233 nan 8.230 nan 0.000 0.439 284 V N 2.492 122.285 119.914 -0.201 0.000 2.472 284 V HA 0.507 4.627 4.120 -0.001 0.000 0.290 284 V C -0.042 175.825 176.094 -0.378 0.000 1.037 284 V CA -0.591 61.520 62.300 -0.315 0.000 0.908 284 V CB 1.629 33.111 31.823 -0.567 0.000 0.985 284 V HN 0.710 nan 8.190 nan 0.000 0.454 285 R N 3.892 124.224 120.500 -0.280 0.000 2.807 285 R HA 0.742 5.081 4.340 -0.001 0.000 0.276 285 R C -1.364 174.742 176.300 -0.323 0.000 0.979 285 R CA -0.786 55.119 56.100 -0.325 0.000 0.928 285 R CB 2.550 32.733 30.300 -0.194 0.000 1.191 285 R HN 0.566 nan 8.270 nan 0.000 0.471 286 I N 2.093 122.387 120.570 -0.460 0.000 2.509 286 I HA 0.428 4.598 4.170 -0.001 0.000 0.293 286 I C -1.021 174.882 176.117 -0.356 0.000 1.020 286 I CA -0.636 60.479 61.300 -0.308 0.000 1.088 286 I CB 1.450 39.211 38.000 -0.399 0.000 1.267 286 I HN 0.345 nan 8.210 nan 0.000 0.430 287 F N 3.146 123.100 119.950 0.007 0.000 2.546 287 F HA 0.600 5.127 4.527 -0.001 0.000 0.320 287 F C 0.283 176.272 175.800 0.315 0.000 1.076 287 F CA -0.542 57.533 58.000 0.125 0.000 0.928 287 F CB 2.210 41.263 39.000 0.087 0.000 1.189 287 F HN 0.294 nan 8.300 nan 0.000 0.465 288 S N 0.673 116.693 115.700 0.533 0.000 2.564 288 S HA 0.322 4.792 4.470 -0.001 0.000 0.274 288 S C -0.124 174.661 174.600 0.308 0.000 1.124 288 S CA -0.554 57.898 58.200 0.419 0.000 0.869 288 S CB 1.831 65.224 63.200 0.322 0.000 1.105 288 S HN 0.751 nan 8.310 nan 0.000 0.472 289 Q N 0.731 120.488 119.800 -0.073 0.000 2.424 289 Q HA 0.170 4.510 4.340 -0.001 0.000 0.204 289 Q C -0.409 175.604 176.000 0.021 0.000 0.933 289 Q CA 0.372 56.128 55.803 -0.080 0.000 0.929 289 Q CB 0.254 28.749 28.738 -0.404 0.000 1.037 289 Q HN 0.513 nan 8.270 nan 0.000 0.511 290 E N 1.502 121.665 120.200 -0.062 0.000 2.152 290 E HA 0.025 4.374 4.350 -0.001 0.000 0.285 290 E C 0.208 176.353 176.600 -0.759 0.000 1.043 290 E CA -0.002 56.220 56.400 -0.297 0.000 0.839 290 E CB 1.378 30.981 29.700 -0.161 0.000 1.069 290 E HN 0.111 nan 8.360 nan 0.000 0.399 291 K N 2.320 122.010 120.400 -1.183 0.000 2.103 291 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 291 K C 1.684 177.786 176.600 -0.831 0.000 1.048 291 K CA 1.713 56.924 56.287 -1.793 0.000 0.930 291 K CB 0.081 31.808 32.500 -1.288 0.000 0.716 291 K HN 0.404 nan 8.250 nan 0.000 0.444 292 S N 0.281 115.699 115.700 -0.471 0.000 2.440 292 S HA -0.130 4.339 4.470 -0.001 0.000 0.238 292 S C 1.563 176.082 174.600 -0.135 0.000 1.010 292 S CA 0.842 58.901 58.200 -0.235 0.000 0.972 292 S CB -0.227 62.874 63.200 -0.165 0.000 0.774 292 S HN 0.367 nan 8.310 nan 0.000 0.501 293 R N -0.820 119.600 120.500 -0.134 0.000 2.432 293 R HA 0.198 4.538 4.340 -0.001 0.000 0.260 293 R C -0.681 175.741 176.300 0.203 0.000 0.935 293 R CA -0.453 55.674 56.100 0.045 0.000 1.080 293 R CB 0.179 30.533 30.300 0.090 0.000 1.155 293 R HN 0.383 nan 8.270 nan 0.000 0.531 294 W N 1.756 123.056 121.300 -0.000 0.000 2.190 294 W HA 0.292 4.952 4.660 -0.001 0.000 0.330 294 W C 0.924 177.436 176.519 -0.013 0.000 1.299 294 W CA -1.481 55.857 57.345 -0.011 0.000 1.215 294 W CB -0.091 29.359 29.460 -0.018 0.000 1.147 294 W HN 0.038 nan 8.180 nan 0.000 0.563 295 A N 0.000 122.927 122.820 0.178 0.000 2.254 295 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 295 A CA 0.000 52.088 52.037 0.085 0.000 0.836 295 A CB 0.000 19.001 19.000 0.001 0.000 0.831 295 A HN 0.000 nan 8.150 nan 0.000 0.486