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 1qhw_1_A DATA FIRST_RESID 26 DATA SEQUENCE STLRFVAVGD WGGVPNAPFH TAREMANAKE IARTVQIMGA DFIMSLGDNF DATA SEQUENCE YFTGVHDAND KRFQETFEDV FSDRALRNIP WYVLAGNHDH LGNVSAQIAY DATA SEQUENCE SKISKRWNFP SPYYRLRFKV PRSNITVAIF MLDTVMLCGN SDDFVSQQPE DATA SEQUENCE MPRDLGVART QLSWLKKQLA AAKEDYVLVA GHYPIWSIAE HGPTRCLVKN DATA SEQUENCE LRPLLAAYGV TAYLCGHDHN LQYLQDENGV GYVLSGAGNF MDPSVRHQRK DATA SEQUENCE VPNGYLRFHY GSEDSLGGFT YVEIGSKEMS ITYVEASGKS LFKTSLPRRP 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.597 174.600 -0.005 0.000 1.055 26 S CA 0.000 58.201 58.200 0.002 0.000 1.107 26 S CB 0.000 63.203 63.200 0.006 0.000 0.593 27 T N -1.128 113.415 114.554 -0.018 0.000 2.841 27 T HA 0.726 4.974 4.350 -0.170 0.000 0.296 27 T C -1.393 173.273 174.700 -0.056 0.000 1.166 27 T CA -0.778 61.296 62.100 -0.043 0.000 1.007 27 T CB 1.262 70.085 68.868 -0.075 0.000 1.253 27 T HN 1.106 nan 8.240 nan 0.000 0.511 28 L N 1.393 122.564 121.223 -0.087 0.000 2.305 28 L HA 0.643 4.881 4.340 -0.170 0.000 0.281 28 L C -0.218 176.533 176.870 -0.200 0.000 1.085 28 L CA -0.133 54.648 54.840 -0.097 0.000 0.813 28 L CB 0.239 42.251 42.059 -0.078 0.000 1.157 28 L HN 0.699 nan 8.230 nan 0.000 0.436 29 R N 5.751 126.112 120.500 -0.231 0.000 2.686 29 R HA 0.758 4.996 4.340 -0.170 0.000 0.283 29 R C -1.493 174.497 176.300 -0.517 0.000 0.978 29 R CA -0.658 55.182 56.100 -0.434 0.000 0.897 29 R CB 1.905 32.039 30.300 -0.276 0.000 1.192 29 R HN 0.619 nan 8.270 nan 0.000 0.457 30 F N -1.838 117.563 119.950 -0.915 0.000 2.719 30 F HA 0.566 4.992 4.527 -0.169 0.000 0.309 30 F C -1.738 173.637 175.800 -0.708 0.000 1.138 30 F CA -1.260 56.153 58.000 -0.978 0.000 0.943 30 F CB 0.931 38.896 39.000 -1.726 0.000 1.304 30 F HN 0.141 nan 8.300 nan 0.000 0.445 31 V N 2.072 121.807 119.914 -0.298 0.000 2.532 31 V HA 0.830 4.848 4.120 -0.170 0.000 0.295 31 V C -0.181 175.876 176.094 -0.061 0.000 1.041 31 V CA -0.282 61.910 62.300 -0.180 0.000 0.926 31 V CB 1.363 33.045 31.823 -0.235 0.000 0.992 31 V HN 1.157 nan 8.190 nan 0.000 0.457 32 A N 4.564 127.391 122.820 0.011 0.000 2.311 32 A HA 0.798 5.016 4.320 -0.170 0.000 0.306 32 A C -0.983 176.677 177.584 0.127 0.000 1.189 32 A CA -0.516 51.576 52.037 0.092 0.000 0.791 32 A CB 1.537 20.628 19.000 0.153 0.000 1.172 32 A HN 0.944 nan 8.150 nan 0.000 0.481 33 V N 2.266 122.248 119.914 0.113 0.000 2.925 33 V HA 0.958 4.976 4.120 -0.170 0.000 0.311 33 V C 0.059 176.376 176.094 0.371 0.000 1.104 33 V CA 0.469 62.910 62.300 0.235 0.000 0.954 33 V CB 2.160 34.064 31.823 0.136 0.000 1.022 33 V HN 1.491 nan 8.190 nan 0.000 0.427 34 G N 2.363 111.441 108.800 0.463 0.000 2.680 34 G HA2 0.593 4.451 3.960 -0.170 0.000 0.290 34 G HA3 0.593 4.451 3.960 -0.170 0.000 0.290 34 G C -0.858 174.353 174.900 0.518 0.000 1.355 34 G CA -0.063 45.349 45.100 0.520 0.000 0.903 34 G HN 1.055 nan 8.290 nan 0.000 0.474 35 D N -0.297 120.336 120.400 0.389 0.000 2.697 35 D HA -0.149 4.389 4.640 -0.170 0.000 0.238 35 D C 0.828 177.321 176.300 0.321 0.000 1.152 35 D CA 1.427 55.644 54.000 0.363 0.000 0.666 35 D CB -0.649 40.496 40.800 0.575 0.000 1.037 35 D HN 0.654 nan 8.370 nan 0.000 0.423 36 W N -1.337 120.098 121.300 0.225 0.000 3.127 36 W HA 0.459 5.016 4.660 -0.172 0.000 0.344 36 W C 0.951 177.541 176.519 0.118 0.000 1.151 36 W CA -0.000 57.462 57.345 0.194 0.000 1.765 36 W CB -0.410 29.232 29.460 0.303 0.000 1.085 36 W HN 0.184 nan 8.180 nan 0.000 0.596 37 G N 2.406 110.914 108.800 -0.487 0.000 3.318 37 G HA2 0.200 4.057 3.960 -0.170 0.000 0.212 37 G HA3 0.200 4.057 3.960 -0.170 0.000 0.212 37 G C 1.262 176.131 174.900 -0.052 0.000 1.227 37 G CA 0.538 45.297 45.100 -0.569 0.000 1.438 37 G HN 0.487 nan 8.290 nan 0.000 0.525 38 G N -0.915 107.934 108.800 0.080 0.000 2.629 38 G HA2 -0.103 3.755 3.960 -0.170 0.000 0.335 38 G HA3 -0.103 3.755 3.960 -0.170 0.000 0.335 38 G C 0.422 175.304 174.900 -0.030 0.000 1.347 38 G CA 1.794 46.924 45.100 0.049 0.000 0.979 38 G HN 1.682 nan 8.290 nan 0.000 0.534 39 V N -4.359 115.570 119.914 0.024 0.000 3.159 39 V HA 0.737 4.755 4.120 -0.170 0.000 0.308 39 V C -2.127 174.064 176.094 0.161 0.000 1.190 39 V CA -0.822 61.477 62.300 -0.000 0.000 1.037 39 V CB 1.718 33.568 31.823 0.046 0.000 1.060 39 V HN 0.451 nan 8.190 nan 0.000 0.437 40 P HA 0.022 nan 4.420 nan 0.000 0.225 40 P C -0.056 177.488 177.300 0.406 0.000 1.156 40 P CA 0.848 64.142 63.100 0.323 0.000 0.787 40 P CB -0.036 31.862 31.700 0.329 0.000 0.802 41 N N -0.021 118.767 118.700 0.147 0.000 2.405 41 N HA 0.373 5.011 4.740 -0.170 0.000 0.299 41 N C -0.278 174.747 175.510 -0.807 0.000 1.075 41 N CA -0.753 52.210 53.050 -0.146 0.000 0.884 41 N CB 1.589 40.035 38.487 -0.068 0.000 1.194 41 N HN -0.181 nan 8.380 nan 0.000 0.491 42 A N 1.910 123.842 122.820 -1.480 0.000 2.586 42 A HA 0.096 4.314 4.320 -0.170 0.000 0.231 42 A C -1.251 175.892 177.584 -0.735 0.000 1.055 42 A CA -0.491 50.579 52.037 -1.613 0.000 0.756 42 A CB -0.479 18.032 19.000 -0.814 0.000 0.988 42 A HN 0.666 nan 8.150 nan 0.000 0.509 43 P HA 0.165 nan 4.420 nan 0.000 0.242 43 P C -0.165 176.952 177.300 -0.305 0.000 1.197 43 P CA 0.269 63.078 63.100 -0.484 0.000 0.765 43 P CB -0.212 31.230 31.700 -0.430 0.000 0.936 44 F N -3.081 116.791 119.950 -0.129 0.000 2.840 44 F HA -0.228 4.197 4.527 -0.170 0.000 0.310 44 F C 0.824 176.644 175.800 0.033 0.000 0.688 44 F CA 0.690 58.676 58.000 -0.024 0.000 1.286 44 F CB -2.840 36.184 39.000 0.039 0.000 1.612 44 F HN 0.330 nan 8.300 nan 0.000 0.335 45 H N -1.689 117.437 119.070 0.092 0.000 2.980 45 H HA 0.806 5.260 4.556 -0.171 0.000 0.367 45 H C -0.284 175.038 175.328 -0.009 0.000 1.206 45 H CA -0.242 55.837 56.048 0.051 0.000 1.126 45 H CB 2.226 32.009 29.762 0.035 0.000 1.838 45 H HN 0.039 nan 8.280 nan 0.000 0.552 46 T N -2.522 112.118 114.554 0.143 0.000 2.940 46 T HA 0.574 4.821 4.350 -0.170 0.000 0.288 46 T C 1.320 176.087 174.700 0.113 0.000 1.045 46 T CA -0.304 61.828 62.100 0.054 0.000 1.018 46 T CB 1.721 70.555 68.868 -0.056 0.000 1.151 46 T HN 0.764 nan 8.240 nan 0.000 0.529 47 A N 0.606 123.464 122.820 0.063 0.000 1.902 47 A HA -0.037 4.181 4.320 -0.170 0.000 0.217 47 A C 2.500 180.109 177.584 0.041 0.000 1.181 47 A CA 1.194 53.266 52.037 0.058 0.000 0.623 47 A CB -0.790 18.235 19.000 0.043 0.000 0.818 47 A HN 0.864 nan 8.150 nan 0.000 0.443 48 R N -0.820 119.695 120.500 0.026 0.000 2.081 48 R HA -0.141 4.097 4.340 -0.170 0.000 0.235 48 R C 2.312 178.642 176.300 0.049 0.000 1.131 48 R CA 1.465 57.587 56.100 0.037 0.000 0.960 48 R CB -0.305 30.001 30.300 0.010 0.000 0.856 48 R HN 0.788 nan 8.270 nan 0.000 0.436 49 E N 0.426 120.646 120.200 0.033 0.000 2.110 49 E HA -0.182 4.066 4.350 -0.170 0.000 0.193 49 E C 1.965 178.534 176.600 -0.052 0.000 0.988 49 E CA 1.039 57.474 56.400 0.057 0.000 0.804 49 E CB 0.157 29.915 29.700 0.096 0.000 0.745 49 E HN 0.210 nan 8.360 nan 0.000 0.458 50 M N 0.025 119.582 119.600 -0.072 0.000 2.200 50 M HA -0.060 4.318 4.480 -0.170 0.000 0.265 50 M C 2.458 178.708 176.300 -0.084 0.000 1.066 50 M CA 1.133 56.340 55.300 -0.156 0.000 1.127 50 M CB -0.479 32.038 32.600 -0.138 0.000 1.379 50 M HN 0.184 nan 8.290 nan 0.000 0.420 51 A N 0.922 123.738 122.820 -0.007 0.000 1.898 51 A HA -0.151 4.067 4.320 -0.170 0.000 0.216 51 A C 1.968 179.595 177.584 0.071 0.000 1.181 51 A CA 1.548 53.606 52.037 0.034 0.000 0.620 51 A CB -0.711 18.327 19.000 0.064 0.000 0.819 51 A HN 0.478 nan 8.150 nan 0.000 0.442 52 N N 0.268 119.029 118.700 0.101 0.000 2.188 52 N HA -0.084 4.554 4.740 -0.170 0.000 0.184 52 N C 1.935 177.480 175.510 0.060 0.000 1.018 52 N CA 1.329 54.481 53.050 0.171 0.000 0.858 52 N CB -0.371 38.265 38.487 0.250 0.000 0.989 52 N HN 0.468 nan 8.380 nan 0.000 0.426 53 A N 1.497 124.297 122.820 -0.034 0.000 1.902 53 A HA -0.158 4.060 4.320 -0.170 0.000 0.217 53 A C 2.219 179.768 177.584 -0.057 0.000 1.181 53 A CA 1.359 53.333 52.037 -0.105 0.000 0.623 53 A CB -0.420 18.256 19.000 -0.540 0.000 0.818 53 A HN 0.237 nan 8.150 nan 0.000 0.443 54 K N -0.610 119.755 120.400 -0.057 0.000 2.026 54 K HA -0.222 3.996 4.320 -0.170 0.000 0.208 54 K C 2.033 178.638 176.600 0.008 0.000 1.048 54 K CA 1.802 58.072 56.287 -0.028 0.000 0.929 54 K CB -0.134 32.353 32.500 -0.020 0.000 0.713 54 K HN 0.347 nan 8.250 nan 0.000 0.439 55 E N 0.713 120.948 120.200 0.058 0.000 2.204 55 E HA -0.100 4.147 4.350 -0.170 0.000 0.194 55 E C 1.708 178.354 176.600 0.076 0.000 0.989 55 E CA 0.739 57.217 56.400 0.131 0.000 0.824 55 E CB -0.007 29.865 29.700 0.287 0.000 0.756 55 E HN 0.296 nan 8.360 nan 0.000 0.477 56 I N 0.346 120.836 120.570 -0.134 0.000 2.315 56 I HA -0.178 3.890 4.170 -0.170 0.000 0.248 56 I C 2.190 178.233 176.117 -0.125 0.000 1.117 56 I CA 1.223 62.312 61.300 -0.352 0.000 1.404 56 I CB -1.378 36.394 38.000 -0.379 0.000 1.071 56 I HN 0.154 nan 8.210 nan 0.000 0.419 57 A N 0.934 123.724 122.820 -0.050 0.000 1.902 57 A HA -0.191 4.027 4.320 -0.170 0.000 0.217 57 A C 2.458 180.027 177.584 -0.025 0.000 1.181 57 A CA 1.276 53.299 52.037 -0.023 0.000 0.623 57 A CB -0.549 18.445 19.000 -0.010 0.000 0.818 57 A HN 0.307 nan 8.150 nan 0.000 0.443 58 R N -0.952 119.540 120.500 -0.014 0.000 2.096 58 R HA -0.073 4.165 4.340 -0.170 0.000 0.235 58 R C 2.229 178.508 176.300 -0.036 0.000 1.127 58 R CA 1.739 57.831 56.100 -0.015 0.000 0.968 58 R CB -0.604 29.698 30.300 0.004 0.000 0.861 58 R HN 0.534 nan 8.270 nan 0.000 0.440 59 T N 0.520 115.056 114.554 -0.030 0.000 2.737 59 T HA -0.094 4.154 4.350 -0.170 0.000 0.265 59 T C 1.971 176.586 174.700 -0.140 0.000 1.038 59 T CA 1.281 63.324 62.100 -0.095 0.000 1.144 59 T CB -0.151 68.705 68.868 -0.021 0.000 0.866 59 T HN -0.012 nan 8.240 nan 0.000 0.434 60 V N 1.693 121.557 119.914 -0.083 0.000 2.343 60 V HA -0.221 3.797 4.120 -0.170 0.000 0.247 60 V C 2.586 178.651 176.094 -0.049 0.000 1.051 60 V CA 1.680 63.948 62.300 -0.054 0.000 1.036 60 V CB -0.721 31.082 31.823 -0.032 0.000 0.654 60 V HN 0.528 nan 8.190 nan 0.000 0.451 61 Q N -0.754 119.019 119.800 -0.045 0.000 2.234 61 Q HA -0.140 4.098 4.340 -0.170 0.000 0.206 61 Q C 2.080 178.051 176.000 -0.048 0.000 0.980 61 Q CA 1.595 57.377 55.803 -0.036 0.000 0.869 61 Q CB -0.119 28.601 28.738 -0.030 0.000 0.912 61 Q HN 0.636 nan 8.270 nan 0.000 0.436 62 I N -1.068 119.457 120.570 -0.074 0.000 2.685 62 I HA -0.095 3.973 4.170 -0.170 0.000 0.251 62 I C 1.852 177.908 176.117 -0.101 0.000 1.102 62 I CA 0.521 61.768 61.300 -0.088 0.000 1.442 62 I CB 0.092 38.026 38.000 -0.111 0.000 1.194 62 I HN 0.193 nan 8.210 nan 0.000 0.448 63 M N 0.430 119.940 119.600 -0.150 0.000 2.516 63 M HA 0.306 4.684 4.480 -0.170 0.000 0.259 63 M C 1.026 177.313 176.300 -0.022 0.000 1.146 63 M CA 0.534 55.754 55.300 -0.134 0.000 1.122 63 M CB -0.441 31.936 32.600 -0.371 0.000 1.341 63 M HN 0.300 nan 8.290 nan 0.000 0.478 64 G N 1.157 109.945 108.800 -0.021 0.000 2.781 64 G HA2 0.128 3.986 3.960 -0.170 0.000 0.683 64 G HA3 0.128 3.986 3.960 -0.170 0.000 0.683 64 G C -0.847 174.097 174.900 0.073 0.000 1.390 64 G CA -0.453 44.658 45.100 0.019 0.000 0.850 64 G HN 0.902 nan 8.290 nan 0.000 0.557 65 A N -0.345 122.497 122.820 0.037 0.000 2.577 65 A HA 0.756 4.973 4.320 -0.170 0.000 0.297 65 A C 0.057 177.631 177.584 -0.017 0.000 1.060 65 A CA 0.627 52.664 52.037 -0.001 0.000 0.697 65 A CB 1.152 20.144 19.000 -0.014 0.000 1.281 65 A HN 0.761 nan 8.150 nan 0.000 0.402 66 D N 0.114 120.482 120.400 -0.054 0.000 2.240 66 D HA 0.342 4.880 4.640 -0.170 0.000 0.206 66 D C 0.198 176.626 176.300 0.214 0.000 0.963 66 D CA 2.262 56.308 54.000 0.076 0.000 0.863 66 D CB 0.116 40.981 40.800 0.109 0.000 0.973 66 D HN 0.629 nan 8.370 nan 0.000 0.501 67 F N -1.744 118.180 119.950 -0.044 0.000 2.807 67 F HA 0.461 4.886 4.527 -0.170 0.000 0.316 67 F C -2.107 173.566 175.800 -0.211 0.000 1.162 67 F CA -1.501 56.441 58.000 -0.096 0.000 0.910 67 F CB 0.879 39.902 39.000 0.038 0.000 1.314 67 F HN -0.386 nan 8.300 nan 0.000 0.454 68 I N 3.049 123.501 120.570 -0.198 0.000 2.474 68 I HA 0.475 4.543 4.170 -0.170 0.000 0.294 68 I C -0.787 175.130 176.117 -0.332 0.000 1.005 68 I CA -0.845 60.095 61.300 -0.600 0.000 1.113 68 I CB 2.035 39.099 38.000 -1.559 0.000 1.289 68 I HN 0.755 nan 8.210 nan 0.000 0.436 69 M N 5.229 124.718 119.600 -0.185 0.000 2.268 69 M HA 0.402 4.780 4.480 -0.170 0.000 0.344 69 M C -0.663 175.608 176.300 -0.049 0.000 1.106 69 M CA -0.176 55.117 55.300 -0.011 0.000 1.010 69 M CB 1.632 34.276 32.600 0.074 0.000 1.649 69 M HN 0.598 nan 8.290 nan 0.000 0.443 70 S N 4.550 120.282 115.700 0.053 0.000 2.451 70 S HA 0.500 4.868 4.470 -0.170 0.000 0.301 70 S C -0.046 174.665 174.600 0.186 0.000 1.116 70 S CA -0.743 57.598 58.200 0.236 0.000 1.093 70 S CB 0.727 64.180 63.200 0.423 0.000 1.017 70 S HN 0.879 nan 8.310 nan 0.000 0.482 71 L N 4.797 126.178 121.223 0.263 0.000 2.848 71 L HA 0.429 4.667 4.340 -0.170 0.000 0.240 71 L C 1.021 178.081 176.870 0.318 0.000 1.232 71 L CA 0.049 55.027 54.840 0.230 0.000 1.031 71 L CB -0.638 41.559 42.059 0.230 0.000 1.338 71 L HN 1.026 nan 8.230 nan 0.000 0.509 72 G N -0.742 108.176 108.800 0.196 0.000 2.662 72 G HA2 -0.130 3.728 3.960 -0.170 0.000 0.686 72 G HA3 -0.130 3.728 3.960 -0.170 0.000 0.686 72 G C -0.492 174.339 174.900 -0.115 0.000 1.271 72 G CA -0.772 44.348 45.100 0.033 0.000 0.816 72 G HN 0.237 nan 8.290 nan 0.000 0.608 73 D N -0.391 119.793 120.400 -0.360 0.000 2.848 73 D HA -0.129 4.409 4.640 -0.170 0.000 0.245 73 D C 1.309 177.078 176.300 -0.885 0.000 1.122 73 D CA 1.146 54.843 54.000 -0.506 0.000 0.769 73 D CB -0.736 39.945 40.800 -0.199 0.000 1.025 73 D HN 0.528 nan 8.370 nan 0.000 0.423 74 N N -0.414 117.791 118.700 -0.825 0.000 2.354 74 N HA -0.044 4.594 4.740 -0.170 0.000 0.179 74 N C 0.379 174.812 175.510 -1.797 0.000 1.021 74 N CA 0.924 53.125 53.050 -1.415 0.000 0.887 74 N CB 0.177 38.290 38.487 -0.624 0.000 0.974 74 N HN 0.331 nan 8.380 nan 0.000 0.437 75 F N 0.035 119.598 119.950 -0.646 0.000 2.745 75 F HA 0.293 4.717 4.527 -0.171 0.000 0.343 75 F C -0.808 174.728 175.800 -0.440 0.000 1.196 75 F CA -1.050 56.656 58.000 -0.490 0.000 1.021 75 F CB 0.575 39.327 39.000 -0.413 0.000 1.297 75 F HN -0.222 nan 8.300 nan 0.000 0.486 76 Y N 2.071 122.222 120.300 -0.248 0.000 2.299 76 Y HA 0.307 4.756 4.550 -0.170 0.000 0.326 76 Y C 0.471 176.152 175.900 -0.365 0.000 1.164 76 Y CA -0.337 57.466 58.100 -0.495 0.000 1.234 76 Y CB 0.610 38.480 38.460 -0.984 0.000 1.219 76 Y HN 0.532 nan 8.280 nan 0.000 0.497 77 F N -0.662 119.435 119.950 0.244 0.000 2.682 77 F HA 0.175 4.599 4.527 -0.171 0.000 0.308 77 F C 0.902 176.930 175.800 0.381 0.000 1.093 77 F CA 0.041 58.193 58.000 0.254 0.000 1.244 77 F CB 0.479 39.609 39.000 0.216 0.000 1.052 77 F HN 0.353 nan 8.300 nan 0.000 0.573 78 T N -0.323 114.446 114.554 0.359 0.000 3.442 78 T HA 0.472 4.720 4.350 -0.170 0.000 0.295 78 T C 0.847 175.635 174.700 0.147 0.000 1.007 78 T CA 0.074 62.340 62.100 0.277 0.000 0.962 78 T CB 0.050 69.066 68.868 0.246 0.000 1.187 78 T HN 0.422 nan 8.240 nan 0.000 0.490 79 G N 2.134 110.993 108.800 0.099 0.000 2.575 79 G HA2 -0.183 3.675 3.960 -0.170 0.000 0.267 79 G HA3 -0.183 3.675 3.960 -0.170 0.000 0.267 79 G C -0.127 174.640 174.900 -0.222 0.000 1.264 79 G CA -0.102 44.993 45.100 -0.010 0.000 0.935 79 G HN 1.241 nan 8.290 nan 0.000 0.568 80 V N -2.905 116.781 119.914 -0.380 0.000 2.919 80 V HA 0.817 4.835 4.120 -0.170 0.000 0.316 80 V C 1.314 177.226 176.094 -0.303 0.000 1.077 80 V CA 0.085 62.003 62.300 -0.636 0.000 0.977 80 V CB 1.767 32.959 31.823 -1.051 0.000 1.039 80 V HN 0.884 nan 8.190 nan 0.000 0.441 81 H N 2.208 121.149 119.070 -0.216 0.000 2.384 81 H HA 0.231 4.685 4.556 -0.171 0.000 0.300 81 H C 0.353 175.628 175.328 -0.089 0.000 1.057 81 H CA 1.375 57.351 56.048 -0.120 0.000 1.370 81 H CB 0.078 29.781 29.762 -0.099 0.000 1.417 81 H HN 1.033 nan 8.280 nan 0.000 0.527 82 D N -2.289 118.114 120.400 0.005 0.000 2.759 82 D HA 0.484 5.022 4.640 -0.170 0.000 0.321 82 D C 0.475 176.814 176.300 0.065 0.000 1.267 82 D CA -0.317 53.696 54.000 0.022 0.000 0.933 82 D CB 0.698 41.515 40.800 0.029 0.000 1.431 82 D HN -0.032 nan 8.370 nan 0.000 0.504 83 A N -0.527 122.327 122.820 0.058 0.000 2.209 83 A HA -0.015 4.202 4.320 -0.170 0.000 0.212 83 A C 0.991 178.588 177.584 0.021 0.000 1.158 83 A CA 0.567 52.628 52.037 0.040 0.000 0.742 83 A CB -0.698 18.278 19.000 -0.039 0.000 0.790 83 A HN 0.491 nan 8.150 nan 0.000 0.472 84 N N 0.364 119.086 118.700 0.037 0.000 2.236 84 N HA 0.004 4.642 4.740 -0.170 0.000 0.196 84 N C -0.340 175.173 175.510 0.005 0.000 1.114 84 N CA -0.094 52.967 53.050 0.020 0.000 0.859 84 N CB 0.133 38.620 38.487 0.001 0.000 0.982 84 N HN 0.394 nan 8.380 nan 0.000 0.493 85 D N 2.273 122.660 120.400 -0.022 0.000 2.533 85 D HA -0.090 4.448 4.640 -0.170 0.000 0.236 85 D C 1.240 177.400 176.300 -0.234 0.000 1.137 85 D CA 0.314 54.174 54.000 -0.234 0.000 0.867 85 D CB 1.113 41.575 40.800 -0.564 0.000 1.170 85 D HN 0.286 nan 8.370 nan 0.000 0.474 86 K N 3.940 124.178 120.400 -0.271 0.000 2.280 86 K HA -0.119 4.099 4.320 -0.170 0.000 0.202 86 K C 1.470 177.866 176.600 -0.340 0.000 1.047 86 K CA 0.443 56.579 56.287 -0.251 0.000 0.942 86 K CB 0.158 32.496 32.500 -0.269 0.000 0.739 86 K HN 0.200 nan 8.250 nan 0.000 0.457 87 R N 0.515 120.695 120.500 -0.534 0.000 2.127 87 R HA -0.069 4.169 4.340 -0.170 0.000 0.238 87 R C 1.939 178.070 176.300 -0.282 0.000 1.134 87 R CA 1.121 56.919 56.100 -0.503 0.000 0.975 87 R CB -0.742 29.138 30.300 -0.700 0.000 0.865 87 R HN 0.293 nan 8.270 nan 0.000 0.447 88 F N 1.304 120.991 119.950 -0.439 0.000 2.126 88 F HA -0.202 4.222 4.527 -0.171 0.000 0.299 88 F C 2.434 178.222 175.800 -0.021 0.000 1.096 88 F CA 1.426 59.191 58.000 -0.391 0.000 1.255 88 F CB -0.362 38.057 39.000 -0.968 0.000 0.997 88 F HN 0.002 nan 8.300 nan 0.000 0.479 89 Q N -0.252 119.628 119.800 0.134 0.000 2.123 89 Q HA -0.073 4.165 4.340 -0.170 0.000 0.196 89 Q C 2.113 178.185 176.000 0.121 0.000 0.958 89 Q CA 1.127 57.005 55.803 0.125 0.000 0.841 89 Q CB -0.248 28.532 28.738 0.071 0.000 0.915 89 Q HN 0.224 nan 8.270 nan 0.000 0.455 90 E N -0.658 119.600 120.200 0.097 0.000 2.158 90 E HA -0.014 4.234 4.350 -0.170 0.000 0.191 90 E C 1.546 178.311 176.600 0.275 0.000 0.982 90 E CA 1.170 57.678 56.400 0.179 0.000 0.823 90 E CB -0.071 29.727 29.700 0.162 0.000 0.766 90 E HN 0.255 nan 8.360 nan 0.000 0.468 91 T N 0.244 114.985 114.554 0.310 0.000 3.039 91 T HA 0.069 4.317 4.350 -0.170 0.000 0.250 91 T C 1.173 176.186 174.700 0.522 0.000 1.052 91 T CA 0.271 62.614 62.100 0.405 0.000 1.125 91 T CB 0.065 69.179 68.868 0.410 0.000 0.908 91 T HN 0.063 nan 8.240 nan 0.000 0.473 92 F N 1.781 121.961 119.950 0.383 0.000 2.484 92 F HA 0.292 4.718 4.527 -0.169 0.000 0.268 92 F C 2.160 178.093 175.800 0.222 0.000 0.965 92 F CA 0.389 58.610 58.000 0.368 0.000 1.119 92 F CB -0.219 39.022 39.000 0.401 0.000 1.153 92 F HN -0.215 nan 8.300 nan 0.000 0.689 93 E N 0.752 120.847 120.200 -0.174 0.000 2.065 93 E HA -0.254 3.994 4.350 -0.170 0.000 0.201 93 E C 1.685 178.154 176.600 -0.218 0.000 1.016 93 E CA 2.003 58.218 56.400 -0.308 0.000 0.818 93 E CB -0.747 28.964 29.700 0.017 0.000 0.749 93 E HN 0.507 nan 8.360 nan 0.000 0.453 94 D N -0.134 120.209 120.400 -0.096 0.000 2.317 94 D HA -0.035 4.503 4.640 -0.170 0.000 0.211 94 D C 1.979 178.162 176.300 -0.195 0.000 0.966 94 D CA 0.206 54.147 54.000 -0.099 0.000 0.876 94 D CB 0.179 40.967 40.800 -0.020 0.000 0.927 94 D HN 0.007 nan 8.370 nan 0.000 0.519 95 V N 0.010 119.761 119.914 -0.273 0.000 2.379 95 V HA -0.086 3.931 4.120 -0.170 0.000 0.243 95 V C 0.854 176.557 176.094 -0.653 0.000 1.035 95 V CA 0.891 62.888 62.300 -0.506 0.000 1.035 95 V CB -0.269 31.196 31.823 -0.596 0.000 0.673 95 V HN 0.049 nan 8.190 nan 0.000 0.457 96 F N 1.150 120.917 119.950 -0.304 0.000 2.752 96 F HA 0.220 4.646 4.527 -0.169 0.000 0.332 96 F C 1.480 177.141 175.800 -0.231 0.000 1.188 96 F CA 0.038 57.885 58.000 -0.254 0.000 1.296 96 F CB -0.296 38.520 39.000 -0.306 0.000 1.526 96 F HN 0.092 nan 8.300 nan 0.000 0.576 97 S N -2.734 112.897 115.700 -0.115 0.000 2.540 97 S HA 0.012 4.380 4.470 -0.170 0.000 0.218 97 S C 0.396 174.970 174.600 -0.044 0.000 0.977 97 S CA -0.578 57.573 58.200 -0.081 0.000 0.918 97 S CB -0.168 62.972 63.200 -0.100 0.000 0.806 97 S HN 0.411 nan 8.310 nan 0.000 0.496 98 D N 2.152 122.534 120.400 -0.030 0.000 2.423 98 D HA 0.028 4.566 4.640 -0.170 0.000 0.238 98 D C 1.238 177.538 176.300 0.000 0.000 1.142 98 D CA -0.095 53.894 54.000 -0.018 0.000 0.884 98 D CB 0.717 41.508 40.800 -0.014 0.000 1.199 98 D HN 0.222 nan 8.370 nan 0.000 0.438 99 R N 2.805 123.303 120.500 -0.004 0.000 2.117 99 R HA -0.216 4.022 4.340 -0.170 0.000 0.243 99 R C 1.822 178.129 176.300 0.012 0.000 1.143 99 R CA 1.862 57.964 56.100 0.003 0.000 0.968 99 R CB -0.227 30.072 30.300 -0.001 0.000 0.863 99 R HN 0.514 nan 8.270 nan 0.000 0.444 100 A N 0.654 123.480 122.820 0.009 0.000 2.015 100 A HA -0.051 4.167 4.320 -0.170 0.000 0.219 100 A C 2.038 179.639 177.584 0.027 0.000 1.163 100 A CA 0.945 52.989 52.037 0.012 0.000 0.646 100 A CB -0.237 18.764 19.000 0.001 0.000 0.806 100 A HN 0.364 nan 8.150 nan 0.000 0.448 101 L N -1.153 120.096 121.223 0.044 0.000 2.509 101 L HA 0.089 4.327 4.340 -0.170 0.000 0.222 101 L C 0.755 177.684 176.870 0.098 0.000 1.123 101 L CA -0.240 54.651 54.840 0.084 0.000 0.856 101 L CB -0.233 41.908 42.059 0.136 0.000 0.985 101 L HN 0.180 nan 8.230 nan 0.000 0.456 102 R N 0.851 121.389 120.500 0.063 0.000 2.570 102 R HA -0.015 4.223 4.340 -0.170 0.000 0.277 102 R C 0.614 176.956 176.300 0.069 0.000 1.039 102 R CA 0.543 56.678 56.100 0.059 0.000 1.065 102 R CB -0.035 30.285 30.300 0.034 0.000 0.964 102 R HN 0.148 nan 8.270 nan 0.000 0.428 103 N N 0.058 118.807 118.700 0.081 0.000 2.965 103 N HA -0.208 4.430 4.740 -0.170 0.000 0.232 103 N C -0.915 174.657 175.510 0.103 0.000 0.913 103 N CA 1.057 54.156 53.050 0.081 0.000 0.981 103 N CB -1.017 37.505 38.487 0.058 0.000 1.077 103 N HN 0.459 nan 8.380 nan 0.000 0.589 104 I N 1.653 122.301 120.570 0.132 0.000 2.352 104 I HA 0.246 4.314 4.170 -0.170 0.000 0.290 104 I C -2.026 174.211 176.117 0.199 0.000 1.036 104 I CA -1.659 59.721 61.300 0.132 0.000 1.336 104 I CB 0.790 38.841 38.000 0.086 0.000 1.407 104 I HN -0.189 nan 8.210 nan 0.000 0.497 105 P HA 0.016 nan 4.420 nan 0.000 0.271 105 P C -1.375 175.904 177.300 -0.036 0.000 1.216 105 P CA -0.049 63.067 63.100 0.027 0.000 0.776 105 P CB 0.347 31.997 31.700 -0.084 0.000 0.881 106 W N 2.615 123.697 121.300 -0.365 0.000 2.587 106 W HA 0.396 4.953 4.660 -0.172 0.000 0.324 106 W C -0.847 175.252 176.519 -0.699 0.000 1.040 106 W CA 0.198 57.319 57.345 -0.373 0.000 1.222 106 W CB 0.901 30.197 29.460 -0.273 0.000 1.381 106 W HN 0.316 nan 8.180 nan 0.000 0.483 107 Y N 2.780 123.068 120.300 -0.020 0.000 2.334 107 Y HA 0.529 4.979 4.550 -0.167 0.000 0.336 107 Y C 0.169 175.970 175.900 -0.164 0.000 0.960 107 Y CA -1.157 56.880 58.100 -0.105 0.000 1.164 107 Y CB 0.883 39.268 38.460 -0.124 0.000 1.155 107 Y HN -0.008 nan 8.280 nan 0.000 0.478 108 V N 5.196 124.952 119.914 -0.263 0.000 2.834 108 V HA 0.574 4.592 4.120 -0.170 0.000 0.313 108 V C -0.281 175.359 176.094 -0.757 0.000 1.060 108 V CA -1.021 60.943 62.300 -0.560 0.000 0.989 108 V CB 2.083 33.286 31.823 -1.034 0.000 1.041 108 V HN 0.697 nan 8.190 nan 0.000 0.459 109 L N 1.916 122.760 121.223 -0.631 0.000 2.415 109 L HA 0.985 5.222 4.340 -0.170 0.000 0.256 109 L C -0.593 176.136 176.870 -0.234 0.000 1.010 109 L CA -0.687 53.897 54.840 -0.428 0.000 0.826 109 L CB 2.080 44.062 42.059 -0.128 0.000 1.405 109 L HN 0.740 nan 8.230 nan 0.000 0.410 110 A N 1.438 124.299 122.820 0.067 0.000 2.303 110 A HA 0.816 5.034 4.320 -0.170 0.000 0.317 110 A C 0.046 177.642 177.584 0.019 0.000 1.149 110 A CA 0.168 52.290 52.037 0.143 0.000 0.822 110 A CB 1.163 20.346 19.000 0.305 0.000 1.131 110 A HN 1.009 nan 8.150 nan 0.000 0.493 111 G N -0.016 108.688 108.800 -0.161 0.000 2.705 111 G HA2 0.402 4.260 3.960 -0.170 0.000 0.299 111 G HA3 0.402 4.260 3.960 -0.170 0.000 0.299 111 G C 0.645 175.440 174.900 -0.176 0.000 1.315 111 G CA 0.006 44.753 45.100 -0.588 0.000 1.045 111 G HN 0.769 nan 8.290 nan 0.000 0.517 112 N N -0.730 117.874 118.700 -0.159 0.000 2.188 112 N HA -0.169 4.469 4.740 -0.170 0.000 0.184 112 N C 1.321 176.864 175.510 0.055 0.000 1.018 112 N CA 1.328 54.420 53.050 0.069 0.000 0.858 112 N CB -0.474 38.137 38.487 0.207 0.000 0.989 112 N HN 0.564 nan 8.380 nan 0.000 0.426 113 H N 0.946 120.092 119.070 0.126 0.000 2.457 113 H HA 0.010 4.464 4.556 -0.170 0.000 0.294 113 H C 0.907 176.269 175.328 0.057 0.000 1.064 113 H CA 1.003 57.131 56.048 0.134 0.000 1.330 113 H CB 0.141 29.974 29.762 0.118 0.000 1.395 113 H HN 0.372 nan 8.280 nan 0.000 0.541 114 D N 0.016 120.466 120.400 0.083 0.000 2.178 114 D HA -0.114 4.424 4.640 -0.170 0.000 0.202 114 D C 1.664 177.948 176.300 -0.026 0.000 0.974 114 D CA 0.755 54.769 54.000 0.024 0.000 0.841 114 D CB -0.141 40.659 40.800 0.000 0.000 0.953 114 D HN 0.521 nan 8.370 nan 0.000 0.478 115 H N 0.207 119.309 119.070 0.053 0.000 2.556 115 H HA 0.103 4.557 4.556 -0.171 0.000 0.268 115 H C 1.890 177.252 175.328 0.055 0.000 0.996 115 H CA 0.229 56.309 56.048 0.052 0.000 1.157 115 H CB 0.454 30.241 29.762 0.041 0.000 1.355 115 H HN 0.171 nan 8.280 nan 0.000 0.597 116 L N -0.476 120.837 121.223 0.150 0.000 2.558 116 L HA 0.125 4.362 4.340 -0.170 0.000 0.225 116 L C 1.553 178.486 176.870 0.106 0.000 1.128 116 L CA 0.127 55.044 54.840 0.130 0.000 0.868 116 L CB 0.269 42.423 42.059 0.158 0.000 1.006 116 L HN 0.131 nan 8.230 nan 0.000 0.454 117 G N -1.138 107.708 108.800 0.077 0.000 3.135 117 G HA2 0.108 3.966 3.960 -0.170 0.000 0.159 117 G HA3 0.108 3.966 3.960 -0.170 0.000 0.159 117 G C -0.867 174.041 174.900 0.014 0.000 1.244 117 G CA -0.397 44.733 45.100 0.051 0.000 0.965 117 G HN -0.043 nan 8.290 nan 0.000 0.599 118 N N 0.674 119.366 118.700 -0.012 0.000 2.485 118 N HA 0.200 4.838 4.740 -0.170 0.000 0.243 118 N C 1.347 176.824 175.510 -0.056 0.000 0.987 118 N CA -0.226 52.808 53.050 -0.026 0.000 0.940 118 N CB 1.624 40.104 38.487 -0.012 0.000 1.122 118 N HN 0.321 nan 8.380 nan 0.000 0.509 119 V N 1.445 121.302 119.914 -0.095 0.000 2.719 119 V HA -0.005 4.012 4.120 -0.170 0.000 0.252 119 V C 1.769 177.780 176.094 -0.137 0.000 1.065 119 V CA 1.050 63.267 62.300 -0.138 0.000 1.086 119 V CB -0.560 31.099 31.823 -0.273 0.000 0.700 119 V HN 0.431 nan 8.190 nan 0.000 0.467 120 S N 1.326 116.964 115.700 -0.103 0.000 2.399 120 S HA -0.026 4.342 4.470 -0.170 0.000 0.231 120 S C 2.239 176.796 174.600 -0.073 0.000 1.022 120 S CA 1.596 59.733 58.200 -0.106 0.000 0.983 120 S CB -0.501 62.658 63.200 -0.069 0.000 0.803 120 S HN 0.891 nan 8.310 nan 0.000 0.480 121 A N 1.245 124.051 122.820 -0.024 0.000 1.930 121 A HA -0.119 4.098 4.320 -0.170 0.000 0.217 121 A C 2.069 179.722 177.584 0.115 0.000 1.175 121 A CA 1.091 53.148 52.037 0.033 0.000 0.627 121 A CB -0.464 18.565 19.000 0.048 0.000 0.815 121 A HN 0.513 nan 8.150 nan 0.000 0.443 122 Q N -0.737 119.162 119.800 0.165 0.000 2.230 122 Q HA -0.007 4.231 4.340 -0.170 0.000 0.202 122 Q C 1.896 178.099 176.000 0.338 0.000 0.963 122 Q CA 1.066 57.116 55.803 0.411 0.000 0.866 122 Q CB -0.177 28.918 28.738 0.595 0.000 0.931 122 Q HN 0.750 nan 8.270 nan 0.000 0.452 123 I N 0.167 120.680 120.570 -0.094 0.000 2.333 123 I HA -0.168 3.900 4.170 -0.170 0.000 0.246 123 I C 2.278 178.383 176.117 -0.021 0.000 1.106 123 I CA 0.733 61.904 61.300 -0.215 0.000 1.411 123 I CB -0.248 37.520 38.000 -0.386 0.000 1.082 123 I HN 0.089 nan 8.210 nan 0.000 0.420 124 A N -0.087 122.711 122.820 -0.036 0.000 2.015 124 A HA -0.251 3.967 4.320 -0.170 0.000 0.219 124 A C 2.190 179.735 177.584 -0.065 0.000 1.163 124 A CA 1.004 53.011 52.037 -0.049 0.000 0.646 124 A CB -0.860 18.106 19.000 -0.055 0.000 0.806 124 A HN 0.518 nan 8.150 nan 0.000 0.448 125 Y N 1.505 121.652 120.300 -0.255 0.000 2.483 125 Y HA -0.137 4.310 4.550 -0.171 0.000 0.291 125 Y C 2.311 178.056 175.900 -0.257 0.000 1.143 125 Y CA 1.016 58.799 58.100 -0.528 0.000 1.289 125 Y CB -0.373 37.342 38.460 -1.241 0.000 0.983 125 Y HN 0.322 nan 8.280 nan 0.000 0.556 126 S N -0.231 115.476 115.700 0.011 0.000 2.469 126 S HA -0.145 4.222 4.470 -0.170 0.000 0.238 126 S C 1.613 176.144 174.600 -0.115 0.000 0.998 126 S CA 1.294 59.541 58.200 0.078 0.000 0.957 126 S CB -0.168 63.117 63.200 0.142 0.000 0.764 126 S HN 0.487 nan 8.310 nan 0.000 0.514 127 K N 0.184 120.482 120.400 -0.169 0.000 2.404 127 K HA 0.319 4.537 4.320 -0.170 0.000 0.194 127 K C 1.205 177.671 176.600 -0.222 0.000 1.023 127 K CA 0.225 56.417 56.287 -0.158 0.000 1.094 127 K CB 0.190 32.621 32.500 -0.114 0.000 0.841 127 K HN 0.353 nan 8.250 nan 0.000 0.523 128 I N -0.711 119.625 120.570 -0.390 0.000 3.172 128 I HA -0.019 4.049 4.170 -0.170 0.000 0.278 128 I C 0.722 176.546 176.117 -0.489 0.000 1.174 128 I CA 0.173 61.215 61.300 -0.431 0.000 1.445 128 I CB 0.802 38.500 38.000 -0.503 0.000 1.175 128 I HN -0.135 nan 8.210 nan 0.000 0.447 129 S N 0.488 115.758 115.700 -0.716 0.000 2.478 129 S HA 0.288 4.655 4.470 -0.170 0.000 0.312 129 S C 0.760 175.255 174.600 -0.176 0.000 1.094 129 S CA -0.709 57.231 58.200 -0.433 0.000 1.081 129 S CB 1.237 64.117 63.200 -0.533 0.000 1.007 129 S HN 0.085 nan 8.310 nan 0.000 0.475 130 K N 3.412 123.769 120.400 -0.072 0.000 2.057 130 K HA -0.128 4.090 4.320 -0.170 0.000 0.207 130 K C 2.231 178.852 176.600 0.035 0.000 1.049 130 K CA 1.433 57.709 56.287 -0.019 0.000 0.931 130 K CB -0.153 32.344 32.500 -0.004 0.000 0.714 130 K HN 0.696 nan 8.250 nan 0.000 0.440 131 R N 0.379 120.939 120.500 0.100 0.000 2.148 131 R HA -0.087 4.151 4.340 -0.170 0.000 0.227 131 R C 0.718 177.134 176.300 0.193 0.000 1.103 131 R CA 0.480 56.683 56.100 0.171 0.000 0.983 131 R CB -0.403 30.053 30.300 0.261 0.000 0.874 131 R HN 0.236 nan 8.270 nan 0.000 0.451 132 W N 3.427 124.716 121.300 -0.019 0.000 2.485 132 W HA 0.202 4.761 4.660 -0.168 0.000 0.315 132 W C -1.262 175.223 176.519 -0.057 0.000 1.304 132 W CA -0.235 57.082 57.345 -0.048 0.000 1.345 132 W CB 0.443 29.878 29.460 -0.042 0.000 1.368 132 W HN 0.121 nan 8.180 nan 0.000 0.497 133 N N 7.102 125.654 118.700 -0.248 0.000 2.569 133 N HA 0.167 4.805 4.740 -0.170 0.000 0.254 133 N C -1.526 173.902 175.510 -0.138 0.000 1.004 133 N CA -0.385 52.568 53.050 -0.163 0.000 0.904 133 N CB 1.185 39.529 38.487 -0.238 0.000 1.165 133 N HN 0.259 nan 8.380 nan 0.000 0.513 134 F N 5.141 124.969 119.950 -0.204 0.000 2.872 134 F HA 0.365 4.787 4.527 -0.174 0.000 0.365 134 F C -1.947 173.762 175.800 -0.152 0.000 1.296 134 F CA -2.363 55.547 58.000 -0.149 0.000 1.199 134 F CB 1.118 40.129 39.000 0.017 0.000 1.687 134 F HN 0.233 nan 8.300 nan 0.000 0.604 135 P HA -0.036 nan 4.420 nan 0.000 0.220 135 P C -0.205 176.990 177.300 -0.175 0.000 1.148 135 P CA 1.168 64.144 63.100 -0.206 0.000 0.803 135 P CB 0.616 32.109 31.700 -0.345 0.000 0.782 136 S N -4.509 111.135 115.700 -0.094 0.000 2.656 136 S HA 0.309 4.677 4.470 -0.170 0.000 0.265 136 S C -2.750 171.927 174.600 0.128 0.000 1.110 136 S CA -1.118 57.017 58.200 -0.109 0.000 0.821 136 S CB 0.930 64.027 63.200 -0.171 0.000 1.099 136 S HN -0.294 nan 8.310 nan 0.000 0.471 137 P HA 0.006 nan 4.420 nan 0.000 0.216 137 P C -0.180 177.344 177.300 0.374 0.000 1.154 137 P CA 1.851 65.078 63.100 0.212 0.000 0.865 137 P CB -0.263 31.486 31.700 0.082 0.000 0.789 138 Y N -3.263 117.117 120.300 0.133 0.000 2.504 138 Y HA 0.660 5.109 4.550 -0.169 0.000 0.344 138 Y C -0.709 175.145 175.900 -0.078 0.000 1.023 138 Y CA -2.135 55.940 58.100 -0.041 0.000 1.020 138 Y CB 0.566 38.906 38.460 -0.201 0.000 1.282 138 Y HN -0.009 nan 8.280 nan 0.000 0.454 139 Y N -0.236 120.138 120.300 0.123 0.000 2.750 139 Y HA 0.689 5.136 4.550 -0.170 0.000 0.335 139 Y C -1.495 174.650 175.900 0.409 0.000 1.252 139 Y CA -1.973 56.220 58.100 0.156 0.000 1.064 139 Y CB 1.341 39.828 38.460 0.045 0.000 1.321 139 Y HN 0.927 nan 8.280 nan 0.000 0.451 140 R N 1.786 122.587 120.500 0.501 0.000 2.532 140 R HA 0.812 5.049 4.340 -0.170 0.000 0.295 140 R C -1.938 174.321 176.300 -0.067 0.000 0.968 140 R CA -0.650 55.498 56.100 0.080 0.000 0.916 140 R CB 1.196 31.563 30.300 0.112 0.000 1.124 140 R HN 0.894 nan 8.270 nan 0.000 0.463 141 L N 3.364 124.390 121.223 -0.328 0.000 2.381 141 L HA 0.598 4.836 4.340 -0.170 0.000 0.268 141 L C -0.257 176.316 176.870 -0.496 0.000 0.997 141 L CA -1.069 53.511 54.840 -0.433 0.000 0.818 141 L CB 2.061 43.867 42.059 -0.422 0.000 1.310 141 L HN 0.530 nan 8.230 nan 0.000 0.416 142 R N 2.631 122.731 120.500 -0.666 0.000 2.483 142 R HA 0.532 4.770 4.340 -0.170 0.000 0.303 142 R C -1.897 174.016 176.300 -0.645 0.000 0.987 142 R CA -0.436 55.387 56.100 -0.462 0.000 0.881 142 R CB 1.423 31.553 30.300 -0.285 0.000 1.177 142 R HN 0.360 nan 8.270 nan 0.000 0.451 143 F N 1.968 121.854 119.950 -0.106 0.000 2.522 143 F HA 0.480 4.905 4.527 -0.171 0.000 0.324 143 F C 0.516 176.312 175.800 -0.007 0.000 1.077 143 F CA -0.755 57.212 58.000 -0.054 0.000 0.944 143 F CB 1.892 40.877 39.000 -0.025 0.000 1.175 143 F HN 0.131 nan 8.300 nan 0.000 0.468 144 K N 2.575 123.085 120.400 0.184 0.000 2.507 144 K HA 0.564 4.782 4.320 -0.170 0.000 0.253 144 K C -1.603 175.070 176.600 0.122 0.000 0.969 144 K CA -0.488 55.870 56.287 0.119 0.000 0.908 144 K CB 1.270 33.807 32.500 0.063 0.000 1.127 144 K HN 0.528 nan 8.250 nan 0.000 0.437 145 V N 5.791 125.771 119.914 0.111 0.000 2.521 145 V HA 0.125 4.143 4.120 -0.170 0.000 0.286 145 V C -2.019 174.113 176.094 0.063 0.000 1.034 145 V CA -1.488 60.861 62.300 0.082 0.000 1.045 145 V CB 0.498 32.362 31.823 0.067 0.000 0.974 145 V HN 0.792 nan 8.190 nan 0.000 0.480 146 P HA 0.069 nan 4.420 nan 0.000 0.263 146 P C 0.767 178.088 177.300 0.035 0.000 1.175 146 P CA 0.423 63.548 63.100 0.041 0.000 0.761 146 P CB 0.308 32.030 31.700 0.036 0.000 0.794 147 R N -0.547 119.971 120.500 0.031 0.000 1.200 147 R HA -0.224 4.014 4.340 -0.170 0.000 0.019 147 R C 0.998 177.317 176.300 0.030 0.000 0.961 147 R CA 2.048 58.164 56.100 0.026 0.000 1.980 147 R CB -2.217 28.096 30.300 0.022 0.000 0.141 147 R HN 0.560 nan 8.270 nan 0.000 0.730 148 S N 1.049 116.770 115.700 0.035 0.000 2.559 148 S HA 0.028 4.396 4.470 -0.170 0.000 0.282 148 S C 0.972 175.601 174.600 0.048 0.000 1.336 148 S CA -0.056 58.169 58.200 0.043 0.000 1.037 148 S CB 0.430 63.663 63.200 0.054 0.000 0.853 148 S HN 0.337 nan 8.310 nan 0.000 0.523 149 N N 2.204 120.931 118.700 0.046 0.000 2.461 149 N HA 0.074 4.712 4.740 -0.170 0.000 0.188 149 N C -0.070 175.477 175.510 0.061 0.000 1.134 149 N CA 0.111 53.188 53.050 0.044 0.000 0.878 149 N CB -0.184 38.322 38.487 0.032 0.000 0.972 149 N HN 0.488 nan 8.380 nan 0.000 0.456 150 I N 2.432 123.052 120.570 0.085 0.000 2.752 150 I HA -0.071 3.997 4.170 -0.170 0.000 0.289 150 I C 0.943 177.142 176.117 0.137 0.000 1.197 150 I CA 0.716 62.095 61.300 0.133 0.000 1.432 150 I CB -0.498 37.617 38.000 0.191 0.000 1.359 150 I HN 0.021 nan 8.210 nan 0.000 0.571 151 T N 3.922 118.567 114.554 0.153 0.000 2.887 151 T HA 0.779 5.027 4.350 -0.170 0.000 0.288 151 T C -0.463 174.359 174.700 0.203 0.000 1.021 151 T CA -0.779 61.407 62.100 0.143 0.000 1.000 151 T CB 2.265 71.186 68.868 0.087 0.000 1.034 151 T HN 0.205 nan 8.240 nan 0.000 0.467 152 V N 1.165 121.199 119.914 0.200 0.000 2.638 152 V HA 0.823 4.841 4.120 -0.170 0.000 0.306 152 V C -0.136 176.058 176.094 0.167 0.000 1.052 152 V CA -0.976 61.457 62.300 0.223 0.000 0.885 152 V CB 1.568 33.514 31.823 0.205 0.000 0.999 152 V HN 1.357 nan 8.190 nan 0.000 0.424 153 A N 5.715 128.596 122.820 0.101 0.000 2.342 153 A HA 0.964 5.182 4.320 -0.170 0.000 0.323 153 A C -0.969 176.546 177.584 -0.116 0.000 1.125 153 A CA -0.541 51.452 52.037 -0.074 0.000 0.785 153 A CB 1.047 19.991 19.000 -0.093 0.000 1.221 153 A HN 0.763 nan 8.150 nan 0.000 0.463 154 I N 1.427 121.809 120.570 -0.315 0.000 2.499 154 I HA 0.359 4.427 4.170 -0.170 0.000 0.288 154 I C -1.540 174.299 176.117 -0.463 0.000 1.048 154 I CA -0.195 60.967 61.300 -0.230 0.000 1.062 154 I CB 2.040 39.967 38.000 -0.122 0.000 1.238 154 I HN 0.571 nan 8.210 nan 0.000 0.426 155 F N 6.004 125.961 119.950 0.012 0.000 2.332 155 F HA 0.437 4.888 4.527 -0.127 0.000 0.368 155 F C 0.168 175.975 175.800 0.011 0.000 1.110 155 F CA -0.717 57.316 58.000 0.055 0.000 1.087 155 F CB 1.095 40.134 39.000 0.065 0.000 1.235 155 F HN 0.185 nan 8.300 nan 0.000 0.470 156 M N 5.578 125.133 119.600 -0.074 0.000 2.143 156 M HA 0.325 4.703 4.480 -0.170 0.000 0.348 156 M C -0.354 175.938 176.300 -0.013 0.000 1.375 156 M CA 0.106 55.278 55.300 -0.213 0.000 1.124 156 M CB 0.352 32.492 32.600 -0.767 0.000 1.669 156 M HN 0.515 nan 8.290 nan 0.000 0.469 157 L N 1.787 123.075 121.223 0.109 0.000 2.365 157 L HA 0.516 4.754 4.340 -0.170 0.000 0.267 157 L C 0.500 177.462 176.870 0.153 0.000 1.033 157 L CA -0.692 54.245 54.840 0.162 0.000 0.802 157 L CB 1.297 43.461 42.059 0.174 0.000 1.267 157 L HN 0.539 nan 8.230 nan 0.000 0.457 158 D N -0.079 120.418 120.400 0.162 0.000 2.432 158 D HA 0.080 4.618 4.640 -0.170 0.000 0.265 158 D C 0.907 177.237 176.300 0.049 0.000 1.160 158 D CA -0.211 53.887 54.000 0.163 0.000 0.911 158 D CB 1.286 42.256 40.800 0.283 0.000 1.052 158 D HN 0.677 nan 8.370 nan 0.000 0.508 159 T N -0.640 113.902 114.554 -0.019 0.000 2.977 159 T HA -0.093 4.155 4.350 -0.170 0.000 0.271 159 T C 1.901 176.521 174.700 -0.134 0.000 1.105 159 T CA 0.628 62.692 62.100 -0.061 0.000 1.116 159 T CB 0.011 68.840 68.868 -0.064 0.000 0.878 159 T HN 0.153 nan 8.240 nan 0.000 0.509 160 V N 1.352 121.099 119.914 -0.278 0.000 2.453 160 V HA -0.019 3.998 4.120 -0.170 0.000 0.247 160 V C 2.672 178.674 176.094 -0.153 0.000 1.048 160 V CA 1.698 63.840 62.300 -0.263 0.000 1.049 160 V CB -0.597 30.847 31.823 -0.631 0.000 0.672 160 V HN 0.505 nan 8.190 nan 0.000 0.457 161 M N -1.035 118.489 119.600 -0.126 0.000 2.476 161 M HA -0.033 4.345 4.480 -0.170 0.000 0.262 161 M C 1.867 178.173 176.300 0.011 0.000 1.079 161 M CA 1.470 56.753 55.300 -0.028 0.000 1.104 161 M CB -0.141 32.494 32.600 0.058 0.000 1.409 161 M HN 0.296 nan 8.290 nan 0.000 0.467 162 L N -1.654 119.579 121.223 0.016 0.000 2.253 162 L HA -0.041 4.197 4.340 -0.170 0.000 0.205 162 L C 1.758 178.653 176.870 0.043 0.000 1.078 162 L CA 0.538 55.392 54.840 0.023 0.000 0.805 162 L CB 0.056 42.126 42.059 0.018 0.000 0.963 162 L HN 0.342 nan 8.230 nan 0.000 0.459 163 C N -0.586 118.771 119.300 0.094 0.000 3.392 163 C HA 0.617 4.975 4.460 -0.170 0.000 0.301 163 C C 1.098 176.151 174.990 0.106 0.000 1.354 163 C CA -0.245 58.821 59.018 0.081 0.000 1.732 163 C CB -0.410 27.382 27.740 0.087 0.000 2.269 163 C HN 0.649 nan 8.230 nan 0.000 0.673 164 G N 1.870 110.763 108.800 0.155 0.000 2.661 164 G HA2 -0.106 3.752 3.960 -0.170 0.000 0.685 164 G HA3 -0.106 3.752 3.960 -0.170 0.000 0.685 164 G C -0.935 174.135 174.900 0.282 0.000 1.298 164 G CA -0.561 44.665 45.100 0.209 0.000 0.855 164 G HN 0.269 nan 8.290 nan 0.000 0.560 165 N N 0.223 119.087 118.700 0.272 0.000 2.419 165 N HA 0.365 5.003 4.740 -0.170 0.000 0.264 165 N C 1.893 177.611 175.510 0.347 0.000 1.031 165 N CA 0.468 53.672 53.050 0.257 0.000 0.951 165 N CB 1.377 39.937 38.487 0.122 0.000 1.101 165 N HN 1.027 nan 8.380 nan 0.000 0.488 166 S N 2.118 117.990 115.700 0.286 0.000 2.465 166 S HA -0.114 4.253 4.470 -0.170 0.000 0.241 166 S C 0.785 175.534 174.600 0.248 0.000 1.000 166 S CA 0.871 59.200 58.200 0.214 0.000 0.964 166 S CB 0.088 63.288 63.200 -0.001 0.000 0.763 166 S HN 0.564 nan 8.310 nan 0.000 0.512 167 D N 1.481 121.978 120.400 0.161 0.000 2.363 167 D HA 0.019 4.557 4.640 -0.170 0.000 0.220 167 D C 0.683 176.994 176.300 0.019 0.000 0.994 167 D CA 0.516 54.570 54.000 0.090 0.000 0.890 167 D CB -0.161 40.659 40.800 0.033 0.000 0.906 167 D HN 0.453 nan 8.370 nan 0.000 0.530 168 D N -0.356 119.997 120.400 -0.077 0.000 2.349 168 D HA 0.017 4.555 4.640 -0.170 0.000 0.215 168 D C 0.052 175.976 176.300 -0.627 0.000 1.016 168 D CA 0.313 54.060 54.000 -0.421 0.000 0.870 168 D CB 0.359 40.735 40.800 -0.707 0.000 0.917 168 D HN 0.165 nan 8.370 nan 0.000 0.524 169 F N -0.814 119.148 119.950 0.020 0.000 2.546 169 F HA 0.223 4.648 4.527 -0.171 0.000 0.320 169 F C 1.369 177.184 175.800 0.026 0.000 1.076 169 F CA -1.048 56.962 58.000 0.017 0.000 0.928 169 F CB 1.408 40.410 39.000 0.004 0.000 1.189 169 F HN -0.422 nan 8.300 nan 0.000 0.465 170 V N 0.913 120.944 119.914 0.195 0.000 2.490 170 V HA -0.243 3.775 4.120 -0.170 0.000 0.250 170 V C 2.069 178.240 176.094 0.128 0.000 1.061 170 V CA 2.406 64.782 62.300 0.125 0.000 1.064 170 V CB -0.701 31.175 31.823 0.087 0.000 0.670 170 V HN 0.924 nan 8.190 nan 0.000 0.461 171 S N -1.124 114.661 115.700 0.142 0.000 2.481 171 S HA -0.189 4.179 4.470 -0.170 0.000 0.231 171 S C 1.143 175.820 174.600 0.128 0.000 0.996 171 S CA 0.684 58.946 58.200 0.102 0.000 0.942 171 S CB -0.149 63.084 63.200 0.054 0.000 0.768 171 S HN 0.617 nan 8.310 nan 0.000 0.520 172 Q N -0.533 119.369 119.800 0.170 0.000 2.493 172 Q HA -0.123 4.115 4.340 -0.170 0.000 0.260 172 Q C -0.907 175.143 176.000 0.083 0.000 0.905 172 Q CA 1.019 56.937 55.803 0.193 0.000 1.140 172 Q CB -1.901 27.018 28.738 0.302 0.000 1.435 172 Q HN 0.676 nan 8.270 nan 0.000 0.581 173 Q N 0.091 119.878 119.800 -0.021 0.000 2.337 173 Q HA 0.463 4.700 4.340 -0.170 0.000 0.266 173 Q C -2.336 173.415 176.000 -0.416 0.000 1.023 173 Q CA -2.010 53.669 55.803 -0.208 0.000 0.829 173 Q CB 1.666 30.291 28.738 -0.189 0.000 1.306 173 Q HN -0.116 nan 8.270 nan 0.000 0.449 174 P HA 0.091 nan 4.420 nan 0.000 0.268 174 P C 0.184 177.127 177.300 -0.595 0.000 1.485 174 P CA 0.243 63.072 63.100 -0.451 0.000 1.102 174 P CB 0.368 31.826 31.700 -0.403 0.000 1.501 175 E N 2.741 122.230 120.200 -1.185 0.000 2.031 175 E HA -0.100 4.148 4.350 -0.170 0.000 0.193 175 E C 0.909 177.305 176.600 -0.339 0.000 0.994 175 E CA 1.221 57.151 56.400 -0.783 0.000 0.800 175 E CB -0.000 29.115 29.700 -0.975 0.000 0.752 175 E HN 0.478 nan 8.360 nan 0.000 0.447 176 M N -1.405 118.100 119.600 -0.159 0.000 2.520 176 M HA 0.517 4.895 4.480 -0.170 0.000 0.280 176 M C -2.989 173.381 176.300 0.117 0.000 1.232 176 M CA -2.363 52.947 55.300 0.017 0.000 0.892 176 M CB 2.378 35.011 32.600 0.054 0.000 1.728 176 M HN -0.354 nan 8.290 nan 0.000 0.475 177 P HA 0.221 nan 4.420 nan 0.000 0.272 177 P C -0.347 177.002 177.300 0.082 0.000 1.223 177 P CA -0.366 62.779 63.100 0.075 0.000 0.784 177 P CB 0.693 32.419 31.700 0.044 0.000 0.923 178 R N 1.113 121.655 120.500 0.069 0.000 2.153 178 R HA -0.018 4.220 4.340 -0.170 0.000 0.218 178 R C -0.256 176.071 176.300 0.044 0.000 1.072 178 R CA 1.097 57.230 56.100 0.055 0.000 0.990 178 R CB 0.073 30.398 30.300 0.042 0.000 0.889 178 R HN 0.486 nan 8.270 nan 0.000 0.452 179 D N -0.443 119.982 120.400 0.042 0.000 2.788 179 D HA 0.056 4.594 4.640 -0.170 0.000 0.247 179 D C 0.362 176.683 176.300 0.036 0.000 1.236 179 D CA -0.507 53.516 54.000 0.038 0.000 0.898 179 D CB 1.695 42.518 40.800 0.038 0.000 1.401 179 D HN -0.043 nan 8.370 nan 0.000 0.549 180 L N 4.296 125.538 121.223 0.032 0.000 1.989 180 L HA 0.135 4.373 4.340 -0.170 0.000 0.211 180 L C 2.042 178.930 176.870 0.031 0.000 1.071 180 L CA 2.687 57.544 54.840 0.028 0.000 0.749 180 L CB -0.976 41.097 42.059 0.024 0.000 0.890 180 L HN 0.654 nan 8.230 nan 0.000 0.431 181 G N -1.014 107.806 108.800 0.033 0.000 2.469 181 G HA2 -0.230 3.628 3.960 -0.170 0.000 0.219 181 G HA3 -0.230 3.628 3.960 -0.170 0.000 0.219 181 G C 1.561 176.490 174.900 0.049 0.000 1.150 181 G CA 1.228 46.351 45.100 0.038 0.000 0.763 181 G HN 0.372 nan 8.290 nan 0.000 0.561 182 V N 1.389 121.334 119.914 0.052 0.000 2.295 182 V HA -0.138 3.880 4.120 -0.170 0.000 0.246 182 V C 3.296 179.428 176.094 0.063 0.000 1.049 182 V CA 2.158 64.501 62.300 0.071 0.000 1.024 182 V CB -0.836 31.029 31.823 0.071 0.000 0.648 182 V HN 0.501 nan 8.190 nan 0.000 0.447 183 A N -0.380 122.464 122.820 0.040 0.000 1.872 183 A HA -0.170 4.047 4.320 -0.170 0.000 0.214 183 A C 2.385 179.974 177.584 0.009 0.000 1.187 183 A CA 1.429 53.476 52.037 0.017 0.000 0.614 183 A CB -0.550 18.459 19.000 0.016 0.000 0.826 183 A HN 0.327 nan 8.150 nan 0.000 0.442 184 R N -0.097 120.416 120.500 0.021 0.000 2.105 184 R HA -0.107 4.131 4.340 -0.170 0.000 0.239 184 R C 2.122 178.442 176.300 0.034 0.000 1.135 184 R CA 2.136 58.248 56.100 0.021 0.000 0.967 184 R CB -1.351 28.964 30.300 0.025 0.000 0.861 184 R HN 0.560 nan 8.270 nan 0.000 0.442 185 T N 0.649 115.235 114.554 0.053 0.000 2.777 185 T HA -0.156 4.092 4.350 -0.170 0.000 0.266 185 T C 1.756 176.515 174.700 0.098 0.000 1.040 185 T CA 1.465 63.620 62.100 0.092 0.000 1.141 185 T CB -0.117 68.822 68.868 0.118 0.000 0.868 185 T HN 0.394 nan 8.240 nan 0.000 0.444 186 Q N 0.334 120.129 119.800 -0.009 0.000 2.124 186 Q HA -0.046 4.192 4.340 -0.170 0.000 0.202 186 Q C 2.235 178.196 176.000 -0.065 0.000 0.977 186 Q CA 1.134 56.774 55.803 -0.271 0.000 0.850 186 Q CB -0.274 28.123 28.738 -0.569 0.000 0.901 186 Q HN 0.485 nan 8.270 nan 0.000 0.429 187 L N -0.114 121.088 121.223 -0.036 0.000 2.093 187 L HA -0.142 4.096 4.340 -0.170 0.000 0.208 187 L C 2.658 179.521 176.870 -0.011 0.000 1.085 187 L CA 1.154 55.978 54.840 -0.026 0.000 0.755 187 L CB -0.410 41.635 42.059 -0.024 0.000 0.904 187 L HN 0.222 nan 8.230 nan 0.000 0.435 188 S N -0.904 114.815 115.700 0.031 0.000 2.387 188 S HA -0.221 4.147 4.470 -0.170 0.000 0.226 188 S C 1.699 176.327 174.600 0.047 0.000 1.026 188 S CA 0.911 59.129 58.200 0.031 0.000 0.972 188 S CB -0.309 62.926 63.200 0.059 0.000 0.814 188 S HN 0.544 nan 8.310 nan 0.000 0.477 189 W N 1.685 122.944 121.300 -0.068 0.000 2.379 189 W HA -0.037 4.557 4.660 -0.110 0.000 0.307 189 W C 1.814 178.259 176.519 -0.123 0.000 1.200 189 W CA 1.257 58.581 57.345 -0.036 0.000 1.297 189 W CB -0.766 28.732 29.460 0.064 0.000 1.140 189 W HN 0.343 nan 8.180 nan 0.000 0.507 190 L N 1.945 123.052 121.223 -0.193 0.000 2.046 190 L HA -0.144 4.094 4.340 -0.170 0.000 0.208 190 L C 2.563 179.055 176.870 -0.630 0.000 1.077 190 L CA 2.572 57.061 54.840 -0.586 0.000 0.747 190 L CB -1.207 40.701 42.059 -0.251 0.000 0.896 190 L HN 0.111 nan 8.230 nan 0.000 0.432 191 K N -0.496 119.663 120.400 -0.402 0.000 2.057 191 K HA -0.207 4.011 4.320 -0.170 0.000 0.207 191 K C 2.104 178.389 176.600 -0.526 0.000 1.049 191 K CA 1.631 57.654 56.287 -0.441 0.000 0.931 191 K CB -0.048 32.332 32.500 -0.201 0.000 0.714 191 K HN 0.325 nan 8.250 nan 0.000 0.440 192 K N -0.058 120.112 120.400 -0.384 0.000 2.155 192 K HA -0.082 4.136 4.320 -0.170 0.000 0.203 192 K C 2.297 178.654 176.600 -0.405 0.000 1.052 192 K CA 0.923 57.020 56.287 -0.317 0.000 0.948 192 K CB 0.107 32.496 32.500 -0.186 0.000 0.728 192 K HN 0.190 nan 8.250 nan 0.000 0.448 193 Q N 0.651 120.088 119.800 -0.604 0.000 2.123 193 Q HA -0.044 4.194 4.340 -0.170 0.000 0.199 193 Q C 2.194 177.848 176.000 -0.576 0.000 0.966 193 Q CA 1.065 56.502 55.803 -0.610 0.000 0.845 193 Q CB -0.022 28.115 28.738 -1.002 0.000 0.907 193 Q HN 0.362 nan 8.270 nan 0.000 0.439 194 L N 0.027 120.775 121.223 -0.791 0.000 2.156 194 L HA -0.034 4.204 4.340 -0.170 0.000 0.208 194 L C 1.539 178.065 176.870 -0.574 0.000 1.095 194 L CA 0.661 55.077 54.840 -0.706 0.000 0.770 194 L CB -0.277 41.252 42.059 -0.884 0.000 0.914 194 L HN -0.010 nan 8.230 nan 0.000 0.439 195 A N -0.671 121.763 122.820 -0.643 0.000 2.840 195 A HA 0.545 4.763 4.320 -0.170 0.000 0.269 195 A C 1.120 178.632 177.584 -0.121 0.000 1.439 195 A CA 0.767 52.641 52.037 -0.272 0.000 1.083 195 A CB -0.409 18.477 19.000 -0.189 0.000 1.019 195 A HN 0.364 nan 8.150 nan 0.000 0.607 196 A N -1.553 121.199 122.820 -0.114 0.000 2.642 196 A HA 0.571 4.789 4.320 -0.170 0.000 0.164 196 A C 0.930 178.502 177.584 -0.021 0.000 1.594 196 A CA 0.551 52.554 52.037 -0.056 0.000 1.137 196 A CB -0.811 18.145 19.000 -0.073 0.000 1.353 196 A HN 1.431 nan 8.150 nan 0.000 0.450 197 A N 1.348 124.159 122.820 -0.015 0.000 2.491 197 A HA 0.483 4.701 4.320 -0.170 0.000 0.261 197 A C 0.801 178.410 177.584 0.042 0.000 1.101 197 A CA 0.136 52.202 52.037 0.048 0.000 0.772 197 A CB 0.156 19.225 19.000 0.114 0.000 1.043 197 A HN 0.200 nan 8.150 nan 0.000 0.501 198 K N 1.886 122.308 120.400 0.036 0.000 2.367 198 K HA 0.072 4.290 4.320 -0.170 0.000 0.194 198 K C -0.002 176.617 176.600 0.031 0.000 1.027 198 K CA 0.154 56.457 56.287 0.027 0.000 1.075 198 K CB 0.127 32.637 32.500 0.018 0.000 0.845 198 K HN 0.782 nan 8.250 nan 0.000 0.529 199 E N 1.577 121.806 120.200 0.048 0.000 2.458 199 E HA -0.083 4.164 4.350 -0.170 0.000 0.264 199 E C 0.791 177.415 176.600 0.039 0.000 1.097 199 E CA 0.473 56.910 56.400 0.061 0.000 0.973 199 E CB 0.409 30.164 29.700 0.091 0.000 0.963 199 E HN 0.017 nan 8.360 nan 0.000 0.451 200 D N 0.507 120.929 120.400 0.036 0.000 2.234 200 D HA -0.074 4.464 4.640 -0.170 0.000 0.205 200 D C -0.181 175.960 176.300 -0.265 0.000 0.962 200 D CA 1.145 55.082 54.000 -0.105 0.000 0.855 200 D CB 0.160 40.905 40.800 -0.091 0.000 0.951 200 D HN 0.350 nan 8.370 nan 0.000 0.500 201 Y N -0.337 119.999 120.300 0.060 0.000 2.442 201 Y HA 0.405 4.852 4.550 -0.172 0.000 0.344 201 Y C -0.353 175.600 175.900 0.088 0.000 0.976 201 Y CA -0.891 57.250 58.100 0.069 0.000 1.040 201 Y CB 2.451 40.950 38.460 0.065 0.000 1.228 201 Y HN -0.417 nan 8.280 nan 0.000 0.451 202 V N 5.358 125.419 119.914 0.245 0.000 2.482 202 V HA 0.480 4.498 4.120 -0.170 0.000 0.295 202 V C -0.685 175.547 176.094 0.230 0.000 1.026 202 V CA -0.774 61.665 62.300 0.231 0.000 0.856 202 V CB 1.569 33.523 31.823 0.220 0.000 1.001 202 V HN 0.588 nan 8.190 nan 0.000 0.424 203 L N 5.019 126.377 121.223 0.225 0.000 2.342 203 L HA 0.815 5.053 4.340 -0.170 0.000 0.271 203 L C -0.801 176.218 176.870 0.249 0.000 1.008 203 L CA -1.001 53.961 54.840 0.203 0.000 0.818 203 L CB 2.328 44.480 42.059 0.156 0.000 1.296 203 L HN 0.315 nan 8.230 nan 0.000 0.427 204 V N 1.139 121.201 119.914 0.247 0.000 2.656 204 V HA 0.850 4.868 4.120 -0.170 0.000 0.307 204 V C -0.350 175.855 176.094 0.186 0.000 1.051 204 V CA -0.471 62.011 62.300 0.302 0.000 0.893 204 V CB 1.821 33.864 31.823 0.366 0.000 0.999 204 V HN 0.888 nan 8.190 nan 0.000 0.426 205 A N 2.728 125.617 122.820 0.115 0.000 2.435 205 A HA 1.047 5.265 4.320 -0.170 0.000 0.304 205 A C -0.168 177.429 177.584 0.021 0.000 1.064 205 A CA -0.057 51.929 52.037 -0.086 0.000 0.727 205 A CB 2.165 21.133 19.000 -0.054 0.000 1.284 205 A HN 1.418 nan 8.150 nan 0.000 0.415 206 G N -1.028 107.729 108.800 -0.071 0.000 2.623 206 G HA2 0.447 4.305 3.960 -0.170 0.000 0.290 206 G HA3 0.447 4.305 3.960 -0.170 0.000 0.290 206 G C -0.090 174.878 174.900 0.113 0.000 1.437 206 G CA -0.034 45.142 45.100 0.127 0.000 0.798 206 G HN 0.944 nan 8.290 nan 0.000 0.488 207 H N -0.378 118.697 119.070 0.009 0.000 2.294 207 H HA 0.174 4.627 4.556 -0.172 0.000 0.306 207 H C 0.461 175.887 175.328 0.163 0.000 1.065 207 H CA 1.095 57.157 56.048 0.023 0.000 1.343 207 H CB -0.216 29.463 29.762 -0.138 0.000 1.396 207 H HN 0.348 nan 8.280 nan 0.000 0.506 208 Y N 1.193 121.505 120.300 0.020 0.000 2.497 208 Y HA 0.198 4.645 4.550 -0.172 0.000 0.334 208 Y C -1.890 174.094 175.900 0.141 0.000 1.199 208 Y CA -3.295 54.756 58.100 -0.081 0.000 1.425 208 Y CB -0.305 38.093 38.460 -0.104 0.000 1.291 208 Y HN 0.287 nan 8.280 nan 0.000 0.562 209 P HA 0.303 nan 4.420 nan 0.000 0.286 209 P C 0.378 177.770 177.300 0.154 0.000 1.261 209 P CA -0.256 63.038 63.100 0.323 0.000 0.821 209 P CB 1.348 33.200 31.700 0.252 0.000 1.013 210 I N -0.317 120.317 120.570 0.107 0.000 2.368 210 I HA 0.051 4.119 4.170 -0.170 0.000 0.238 210 I C 0.399 176.243 176.117 -0.455 0.000 1.076 210 I CA 0.993 62.098 61.300 -0.325 0.000 1.397 210 I CB -0.044 37.688 38.000 -0.448 0.000 1.141 210 I HN 0.291 nan 8.210 nan 0.000 0.430 211 W N 0.332 121.589 121.300 -0.072 0.000 2.573 211 W HA 0.532 5.092 4.660 -0.167 0.000 0.326 211 W C 0.030 176.550 176.519 0.003 0.000 1.049 211 W CA -0.507 56.773 57.345 -0.109 0.000 1.220 211 W CB 1.726 31.013 29.460 -0.288 0.000 1.373 211 W HN -0.180 nan 8.180 nan 0.000 0.507 212 S N 3.169 119.042 115.700 0.288 0.000 2.542 212 S HA 0.264 4.632 4.470 -0.170 0.000 0.276 212 S C -0.184 174.492 174.600 0.127 0.000 1.148 212 S CA -0.713 57.599 58.200 0.187 0.000 0.886 212 S CB 0.561 63.857 63.200 0.160 0.000 1.109 212 S HN 0.620 nan 8.310 nan 0.000 0.458 213 I N 1.809 122.424 120.570 0.075 0.000 3.956 213 I HA 0.615 4.683 4.170 -0.170 0.000 0.333 213 I C 0.816 176.948 176.117 0.024 0.000 1.302 213 I CA -0.244 61.072 61.300 0.028 0.000 1.122 213 I CB -0.033 37.910 38.000 -0.094 0.000 1.013 213 I HN 0.499 nan 8.210 nan 0.000 0.405 214 A N 2.483 125.331 122.820 0.048 0.000 2.896 214 A HA 0.209 4.427 4.320 -0.170 0.000 0.232 214 A C 1.821 179.479 177.584 0.123 0.000 1.809 214 A CA 0.494 52.564 52.037 0.054 0.000 0.855 214 A CB -0.218 18.834 19.000 0.086 0.000 1.773 214 A HN 0.455 nan 8.150 nan 0.000 0.644 215 E N -0.074 120.135 120.200 0.015 0.000 2.065 215 E HA -0.299 3.949 4.350 -0.170 0.000 0.201 215 E C 1.490 178.023 176.600 -0.111 0.000 1.016 215 E CA 2.135 58.487 56.400 -0.080 0.000 0.818 215 E CB -0.764 28.774 29.700 -0.270 0.000 0.749 215 E HN 0.751 nan 8.360 nan 0.000 0.453 216 H N 1.070 120.099 119.070 -0.067 0.000 2.431 216 H HA 0.205 4.659 4.556 -0.169 0.000 0.295 216 H C 1.520 176.516 175.328 -0.554 0.000 1.038 216 H CA 1.037 56.980 56.048 -0.176 0.000 1.360 216 H CB 0.226 29.933 29.762 -0.092 0.000 1.433 216 H HN 0.438 nan 8.280 nan 0.000 0.536 217 G N 1.037 109.638 108.800 -0.332 0.000 2.693 217 G HA2 -0.222 3.636 3.960 -0.170 0.000 0.226 217 G HA3 -0.222 3.636 3.960 -0.170 0.000 0.226 217 G C -2.516 172.286 174.900 -0.163 0.000 1.354 217 G CA -0.617 44.229 45.100 -0.425 0.000 0.873 217 G HN 0.145 nan 8.290 nan 0.000 0.562 218 P HA 0.336 nan 4.420 nan 0.000 0.269 218 P C 0.034 177.245 177.300 -0.149 0.000 1.209 218 P CA 0.320 63.379 63.100 -0.069 0.000 0.776 218 P CB 0.539 32.249 31.700 0.017 0.000 0.876 219 T N 3.203 117.645 114.554 -0.186 0.000 2.832 219 T HA 0.184 4.432 4.350 -0.170 0.000 0.313 219 T C 1.295 175.862 174.700 -0.222 0.000 1.035 219 T CA -0.459 61.512 62.100 -0.214 0.000 0.950 219 T CB 0.264 69.008 68.868 -0.206 0.000 0.984 219 T HN 0.394 nan 8.240 nan 0.000 0.486 220 R N 1.758 122.142 120.500 -0.193 0.000 2.133 220 R HA -0.214 4.024 4.340 -0.170 0.000 0.245 220 R C 2.446 178.646 176.300 -0.168 0.000 1.137 220 R CA 2.225 58.224 56.100 -0.168 0.000 0.947 220 R CB -0.758 29.462 30.300 -0.133 0.000 0.865 220 R HN 0.724 nan 8.270 nan 0.000 0.437 221 C N 0.490 119.694 119.300 -0.160 0.000 2.413 221 C HA -0.069 4.289 4.460 -0.170 0.000 0.277 221 C C 2.590 177.503 174.990 -0.129 0.000 1.265 221 C CA 0.838 59.780 59.018 -0.127 0.000 1.752 221 C CB -1.036 26.639 27.740 -0.108 0.000 1.998 221 C HN 0.586 nan 8.230 nan 0.000 0.489 222 L N -0.095 121.032 121.223 -0.160 0.000 2.179 222 L HA -0.025 4.213 4.340 -0.170 0.000 0.208 222 L C 2.641 179.352 176.870 -0.265 0.000 1.096 222 L CA 0.822 55.547 54.840 -0.191 0.000 0.779 222 L CB -0.639 41.302 42.059 -0.197 0.000 0.922 222 L HN 0.193 nan 8.230 nan 0.000 0.443 223 V N 0.253 119.970 119.914 -0.327 0.000 2.407 223 V HA -0.258 3.759 4.120 -0.170 0.000 0.248 223 V C 2.370 178.335 176.094 -0.214 0.000 1.055 223 V CA 1.743 63.804 62.300 -0.397 0.000 1.049 223 V CB -0.422 31.107 31.823 -0.489 0.000 0.662 223 V HN 0.428 nan 8.190 nan 0.000 0.455 224 K N -0.339 119.967 120.400 -0.156 0.000 2.186 224 K HA 0.026 4.244 4.320 -0.170 0.000 0.202 224 K C 1.589 178.143 176.600 -0.076 0.000 1.052 224 K CA 0.871 57.102 56.287 -0.094 0.000 0.965 224 K CB -0.022 32.432 32.500 -0.077 0.000 0.746 224 K HN 0.401 nan 8.250 nan 0.000 0.457 225 N N 0.023 118.669 118.700 -0.090 0.000 2.348 225 N HA 0.006 4.644 4.740 -0.170 0.000 0.183 225 N C 1.324 176.790 175.510 -0.073 0.000 1.094 225 N CA 0.407 53.417 53.050 -0.068 0.000 0.885 225 N CB 0.607 39.059 38.487 -0.058 0.000 1.065 225 N HN 0.048 nan 8.380 nan 0.000 0.472 226 L N 0.719 121.875 121.223 -0.111 0.000 2.515 226 L HA 0.308 4.546 4.340 -0.170 0.000 0.202 226 L C 2.201 179.003 176.870 -0.113 0.000 1.056 226 L CA 0.803 55.570 54.840 -0.123 0.000 0.847 226 L CB -0.366 41.580 42.059 -0.189 0.000 1.131 226 L HN -0.184 nan 8.230 nan 0.000 0.484 227 R N 0.296 120.708 120.500 -0.148 0.000 2.134 227 R HA -0.194 4.044 4.340 -0.170 0.000 0.248 227 R C -0.565 175.739 176.300 0.007 0.000 1.143 227 R CA 2.455 58.509 56.100 -0.076 0.000 0.957 227 R CB -1.540 28.683 30.300 -0.128 0.000 0.867 227 R HN 0.305 nan 8.270 nan 0.000 0.441 228 P HA -0.159 nan 4.420 nan 0.000 0.216 228 P C 1.196 178.512 177.300 0.027 0.000 1.150 228 P CA 1.351 64.461 63.100 0.017 0.000 0.843 228 P CB -0.113 31.589 31.700 0.003 0.000 0.787 229 L N -1.798 119.453 121.223 0.046 0.000 2.131 229 L HA -0.158 4.080 4.340 -0.170 0.000 0.210 229 L C 2.398 179.360 176.870 0.153 0.000 1.092 229 L CA 1.110 56.031 54.840 0.135 0.000 0.759 229 L CB -1.005 41.116 42.059 0.103 0.000 0.903 229 L HN -0.006 nan 8.230 nan 0.000 0.435 230 L N 0.037 121.308 121.223 0.081 0.000 1.970 230 L HA -0.227 4.011 4.340 -0.170 0.000 0.212 230 L C 2.912 179.824 176.870 0.069 0.000 1.071 230 L CA 1.583 56.471 54.840 0.079 0.000 0.751 230 L CB -0.965 41.134 42.059 0.066 0.000 0.889 230 L HN 0.244 nan 8.230 nan 0.000 0.432 231 A N -0.187 122.663 122.820 0.050 0.000 1.969 231 A HA -0.032 4.186 4.320 -0.170 0.000 0.218 231 A C 2.528 180.088 177.584 -0.040 0.000 1.169 231 A CA 1.433 53.483 52.037 0.023 0.000 0.635 231 A CB -0.625 18.398 19.000 0.039 0.000 0.810 231 A HN 0.415 nan 8.150 nan 0.000 0.445 232 A N -1.378 121.380 122.820 -0.104 0.000 1.933 232 A HA -0.072 4.146 4.320 -0.170 0.000 0.218 232 A C 1.756 179.063 177.584 -0.462 0.000 1.175 232 A CA 1.525 53.373 52.037 -0.315 0.000 0.628 232 A CB -0.618 18.109 19.000 -0.455 0.000 0.814 232 A HN 0.605 nan 8.150 nan 0.000 0.444 233 Y N -1.039 119.242 120.300 -0.031 0.000 2.485 233 Y HA 0.406 4.898 4.550 -0.098 0.000 0.260 233 Y C 1.532 177.418 175.900 -0.024 0.000 1.173 233 Y CA -0.106 57.970 58.100 -0.039 0.000 1.252 233 Y CB 0.029 38.446 38.460 -0.072 0.000 1.123 233 Y HN 0.416 nan 8.280 nan 0.000 0.524 234 G N 0.860 109.703 108.800 0.072 0.000 2.256 234 G HA2 -0.245 3.613 3.960 -0.170 0.000 0.272 234 G HA3 -0.245 3.613 3.960 -0.170 0.000 0.272 234 G C -0.270 174.674 174.900 0.073 0.000 1.076 234 G CA 0.030 45.163 45.100 0.054 0.000 0.882 234 G HN 0.114 nan 8.290 nan 0.000 0.497 235 V N 0.581 120.546 119.914 0.085 0.000 2.572 235 V HA 0.234 4.251 4.120 -0.170 0.000 0.291 235 V C 2.001 178.142 176.094 0.079 0.000 1.039 235 V CA 0.877 63.235 62.300 0.096 0.000 1.055 235 V CB 1.027 32.908 31.823 0.096 0.000 0.969 235 V HN 0.532 nan 8.190 nan 0.000 0.482 236 T N 3.394 118.015 114.554 0.111 0.000 2.701 236 T HA 0.155 4.403 4.350 -0.170 0.000 0.263 236 T C 0.554 175.304 174.700 0.084 0.000 1.040 236 T CA 1.494 63.666 62.100 0.120 0.000 1.147 236 T CB 0.042 69.036 68.868 0.210 0.000 0.865 236 T HN 0.990 nan 8.240 nan 0.000 0.426 237 A N -0.467 122.407 122.820 0.090 0.000 2.601 237 A HA 0.613 4.831 4.320 -0.170 0.000 0.291 237 A C -2.186 175.466 177.584 0.112 0.000 1.075 237 A CA -0.849 51.212 52.037 0.041 0.000 0.671 237 A CB 0.738 19.802 19.000 0.108 0.000 1.277 237 A HN 0.229 nan 8.150 nan 0.000 0.417 238 Y N 1.284 121.546 120.300 -0.064 0.000 2.352 238 Y HA 0.725 5.172 4.550 -0.172 0.000 0.339 238 Y C -1.008 174.988 175.900 0.160 0.000 0.992 238 Y CA -1.031 57.108 58.100 0.065 0.000 1.100 238 Y CB 1.129 39.651 38.460 0.102 0.000 1.192 238 Y HN 0.637 nan 8.280 nan 0.000 0.458 239 L N 6.748 127.727 121.223 -0.407 0.000 2.334 239 L HA 0.798 5.036 4.340 -0.170 0.000 0.273 239 L C -0.434 176.165 176.870 -0.451 0.000 1.013 239 L CA -0.884 53.816 54.840 -0.233 0.000 0.816 239 L CB 1.386 43.425 42.059 -0.034 0.000 1.278 239 L HN 0.925 nan 8.230 nan 0.000 0.431 240 C N -0.494 118.731 119.300 -0.124 0.000 3.284 240 C HA 0.927 5.284 4.460 -0.170 0.000 0.348 240 C C 0.232 175.302 174.990 0.134 0.000 1.448 240 C CA 0.080 59.076 59.018 -0.036 0.000 1.223 240 C CB 1.038 28.777 27.740 -0.001 0.000 1.588 240 C HN 0.956 nan 8.230 nan 0.000 0.451 241 G N -1.307 107.574 108.800 0.135 0.000 3.324 241 G HA2 0.525 4.383 3.960 -0.170 0.000 0.188 241 G HA3 0.525 4.383 3.960 -0.170 0.000 0.188 241 G C 0.235 175.230 174.900 0.159 0.000 1.384 241 G CA 1.311 46.538 45.100 0.211 0.000 0.841 241 G HN 2.028 nan 8.290 nan 0.000 0.758 242 H N -0.608 118.406 119.070 -0.093 0.000 4.919 242 H HA -0.173 4.282 4.556 -0.168 0.000 0.068 242 H C -0.170 175.252 175.328 0.157 0.000 0.578 242 H CA 1.827 57.834 56.048 -0.068 0.000 1.013 242 H CB -1.287 28.329 29.762 -0.243 0.000 0.454 242 H HN 0.396 nan 8.280 nan 0.000 0.774 243 D N 0.815 121.286 120.400 0.117 0.000 2.312 243 D HA 0.183 4.721 4.640 -0.170 0.000 0.252 243 D C -0.137 176.286 176.300 0.205 0.000 1.150 243 D CA 0.033 54.057 54.000 0.041 0.000 0.870 243 D CB 0.171 41.049 40.800 0.130 0.000 1.153 243 D HN 0.583 nan 8.370 nan 0.000 0.457 244 H N 3.105 122.287 119.070 0.187 0.000 3.198 244 H HA 0.204 4.658 4.556 -0.171 0.000 0.255 244 H C -0.106 175.339 175.328 0.196 0.000 1.729 244 H CA -0.509 55.678 56.048 0.232 0.000 1.495 244 H CB -0.336 29.575 29.762 0.250 0.000 1.807 244 H HN 0.392 nan 8.280 nan 0.000 0.554 245 N N 0.758 119.650 118.700 0.321 0.000 3.427 245 N HA 0.293 4.931 4.740 -0.170 0.000 0.313 245 N C -1.830 173.834 175.510 0.257 0.000 1.491 245 N CA -0.942 52.236 53.050 0.213 0.000 0.870 245 N CB 1.383 39.953 38.487 0.139 0.000 1.763 245 N HN 0.056 nan 8.380 nan 0.000 0.502 246 L N -0.294 121.045 121.223 0.193 0.000 2.365 246 L HA 0.633 4.871 4.340 -0.170 0.000 0.273 246 L C -0.863 176.139 176.870 0.219 0.000 1.000 246 L CA -0.482 54.575 54.840 0.363 0.000 0.819 246 L CB 1.789 44.181 42.059 0.555 0.000 1.284 246 L HN 0.528 nan 8.230 nan 0.000 0.418 247 Q N 1.865 121.906 119.800 0.401 0.000 2.435 247 Q HA 0.446 4.684 4.340 -0.170 0.000 0.282 247 Q C -1.947 174.346 176.000 0.489 0.000 1.020 247 Q CA -0.855 55.125 55.803 0.294 0.000 0.820 247 Q CB 3.529 32.442 28.738 0.292 0.000 1.436 247 Q HN 0.453 nan 8.270 nan 0.000 0.395 248 Y N 1.778 122.229 120.300 0.251 0.000 2.346 248 Y HA 0.598 5.045 4.550 -0.171 0.000 0.332 248 Y C -2.165 173.898 175.900 0.272 0.000 0.985 248 Y CA -0.658 57.654 58.100 0.353 0.000 1.112 248 Y CB 0.887 39.583 38.460 0.393 0.000 1.170 248 Y HN 0.564 nan 8.280 nan 0.000 0.447 249 L N 4.659 125.643 121.223 -0.398 0.000 2.309 249 L HA 0.679 4.917 4.340 -0.170 0.000 0.261 249 L C -0.972 175.659 176.870 -0.399 0.000 1.021 249 L CA -0.843 53.839 54.840 -0.263 0.000 0.823 249 L CB 2.318 44.380 42.059 0.005 0.000 1.366 249 L HN 0.618 nan 8.230 nan 0.000 0.423 250 Q N 0.890 120.547 119.800 -0.238 0.000 2.280 250 Q HA 0.316 4.554 4.340 -0.170 0.000 0.259 250 Q C -1.758 173.995 176.000 -0.412 0.000 0.964 250 Q CA -0.680 55.028 55.803 -0.159 0.000 0.844 250 Q CB 2.041 30.739 28.738 -0.067 0.000 1.334 250 Q HN 0.784 nan 8.270 nan 0.000 0.423 251 D N 1.706 121.843 120.400 -0.438 0.000 2.414 251 D HA -0.045 4.493 4.640 -0.170 0.000 0.259 251 D C 1.040 177.167 176.300 -0.287 0.000 1.269 251 D CA -0.163 53.284 54.000 -0.922 0.000 1.028 251 D CB 0.572 41.100 40.800 -0.453 0.000 1.093 251 D HN 0.584 nan 8.370 nan 0.000 0.545 252 E N -0.177 119.975 120.200 -0.081 0.000 2.418 252 E HA -0.172 4.076 4.350 -0.170 0.000 0.197 252 E C 0.296 176.919 176.600 0.039 0.000 1.026 252 E CA 0.564 56.990 56.400 0.042 0.000 0.862 252 E CB -0.484 29.284 29.700 0.114 0.000 0.799 252 E HN 0.384 nan 8.360 nan 0.000 0.518 253 N N 0.683 119.406 118.700 0.039 0.000 2.398 253 N HA 0.055 4.693 4.740 -0.170 0.000 0.188 253 N C 1.024 176.553 175.510 0.033 0.000 1.122 253 N CA 1.013 54.088 53.050 0.043 0.000 0.866 253 N CB 0.896 39.418 38.487 0.059 0.000 0.970 253 N HN 0.484 nan 8.380 nan 0.000 0.462 254 G N -0.192 108.622 108.800 0.024 0.000 2.176 254 G HA2 -0.261 3.597 3.960 -0.170 0.000 0.232 254 G HA3 -0.261 3.597 3.960 -0.170 0.000 0.232 254 G C 0.036 174.954 174.900 0.030 0.000 0.986 254 G CA 0.077 45.197 45.100 0.033 0.000 0.643 254 G HN 0.166 nan 8.290 nan 0.000 0.522 255 V N 1.178 121.095 119.914 0.005 0.000 2.637 255 V HA 0.579 4.597 4.120 -0.170 0.000 0.296 255 V C 1.304 177.293 176.094 -0.174 0.000 1.046 255 V CA 0.471 62.723 62.300 -0.080 0.000 1.066 255 V CB 1.383 33.137 31.823 -0.115 0.000 0.968 255 V HN 0.748 nan 8.190 nan 0.000 0.483 256 G N 3.028 111.725 108.800 -0.171 0.000 2.389 256 G HA2 0.580 4.438 3.960 -0.170 0.000 0.328 256 G HA3 0.580 4.438 3.960 -0.170 0.000 0.328 256 G C -1.537 173.168 174.900 -0.326 0.000 1.133 256 G CA -0.330 44.728 45.100 -0.070 0.000 0.891 256 G HN 0.566 nan 8.290 nan 0.000 0.485 257 Y N 0.923 121.265 120.300 0.069 0.000 2.363 257 Y HA 0.376 4.823 4.550 -0.172 0.000 0.325 257 Y C -0.089 175.981 175.900 0.283 0.000 0.984 257 Y CA -0.754 57.471 58.100 0.208 0.000 1.248 257 Y CB 2.230 40.827 38.460 0.228 0.000 1.116 257 Y HN 0.275 nan 8.280 nan 0.000 0.470 258 V N 5.694 125.877 119.914 0.450 0.000 2.350 258 V HA 0.304 4.321 4.120 -0.170 0.000 0.276 258 V C -0.314 176.016 176.094 0.394 0.000 1.028 258 V CA -0.674 61.927 62.300 0.502 0.000 0.860 258 V CB 1.433 33.467 31.823 0.351 0.000 0.990 258 V HN 0.632 nan 8.190 nan 0.000 0.453 259 L N 4.614 126.120 121.223 0.471 0.000 2.298 259 L HA 0.644 4.881 4.340 -0.170 0.000 0.284 259 L C 0.115 177.233 176.870 0.414 0.000 1.013 259 L CA 0.207 55.279 54.840 0.386 0.000 0.824 259 L CB 1.710 43.991 42.059 0.369 0.000 1.221 259 L HN 0.637 nan 8.230 nan 0.000 0.418 260 S N 3.241 119.140 115.700 0.332 0.000 2.395 260 S HA 0.573 4.941 4.470 -0.170 0.000 0.207 260 S C 0.191 174.998 174.600 0.345 0.000 1.454 260 S CA -0.210 58.189 58.200 0.332 0.000 1.211 260 S CB 0.599 63.951 63.200 0.253 0.000 1.093 260 S HN 0.824 nan 8.310 nan 0.000 0.472 261 G N 1.679 110.704 108.800 0.375 0.000 4.432 261 G HA2 0.517 4.374 3.960 -0.170 0.000 0.294 261 G HA3 0.517 4.374 3.960 -0.170 0.000 0.294 261 G C 0.335 175.493 174.900 0.430 0.000 1.141 261 G CA -0.022 45.337 45.100 0.431 0.000 0.895 261 G HN 0.756 nan 8.290 nan 0.000 0.548 262 A N 0.010 123.053 122.820 0.371 0.000 2.713 262 A HA 0.591 4.808 4.320 -0.170 0.000 0.296 262 A C 1.803 179.565 177.584 0.298 0.000 1.255 262 A CA 0.521 52.748 52.037 0.317 0.000 0.955 262 A CB 0.145 19.322 19.000 0.295 0.000 1.149 262 A HN 0.419 nan 8.150 nan 0.000 0.538 263 G N -0.358 108.645 108.800 0.337 0.000 2.813 263 G HA2 -0.009 3.849 3.960 -0.170 0.000 0.209 263 G HA3 -0.009 3.849 3.960 -0.170 0.000 0.209 263 G C 0.906 175.953 174.900 0.244 0.000 1.150 263 G CA 1.077 46.395 45.100 0.362 0.000 0.785 263 G HN 0.549 nan 8.290 nan 0.000 0.535 264 N N -1.891 116.848 118.700 0.065 0.000 2.113 264 N HA 0.198 4.836 4.740 -0.170 0.000 0.236 264 N C -0.585 174.585 175.510 -0.567 0.000 1.263 264 N CA -0.209 52.680 53.050 -0.269 0.000 0.831 264 N CB 0.711 38.955 38.487 -0.407 0.000 1.259 264 N HN 0.072 nan 8.380 nan 0.000 0.469 265 F N 0.264 120.175 119.950 -0.066 0.000 2.620 265 F HA 0.673 5.097 4.527 -0.171 0.000 0.320 265 F C -0.347 175.484 175.800 0.052 0.000 1.069 265 F CA -0.799 57.163 58.000 -0.064 0.000 0.953 265 F CB 1.577 40.455 39.000 -0.204 0.000 1.322 265 F HN -0.263 nan 8.300 nan 0.000 0.479 266 M N 2.136 121.919 119.600 0.306 0.000 2.098 266 M HA 0.173 4.550 4.480 -0.170 0.000 0.265 266 M C -1.627 174.770 176.300 0.161 0.000 0.940 266 M CA -0.512 54.909 55.300 0.202 0.000 1.007 266 M CB 1.267 33.933 32.600 0.110 0.000 1.823 266 M HN 0.514 nan 8.290 nan 0.000 0.453 267 D N 4.825 125.331 120.400 0.176 0.000 2.274 267 D HA 0.408 4.946 4.640 -0.170 0.000 0.239 267 D C -1.915 174.423 176.300 0.062 0.000 1.104 267 D CA -1.469 52.591 54.000 0.100 0.000 0.840 267 D CB 2.542 43.389 40.800 0.078 0.000 1.100 267 D HN 0.194 nan 8.370 nan 0.000 0.477 268 P HA -0.026 nan 4.420 nan 0.000 0.229 268 P C 0.426 177.747 177.300 0.036 0.000 1.160 268 P CA 0.162 63.271 63.100 0.015 0.000 0.777 268 P CB 0.219 31.913 31.700 -0.010 0.000 0.814 269 S N 0.322 116.031 115.700 0.014 0.000 2.599 269 S HA 0.034 4.402 4.470 -0.170 0.000 0.303 269 S C 0.822 175.401 174.600 -0.034 0.000 1.267 269 S CA 0.069 58.260 58.200 -0.014 0.000 1.055 269 S CB -0.133 63.050 63.200 -0.027 0.000 0.790 269 S HN 0.037 nan 8.310 nan 0.000 0.500 270 V N 4.099 123.965 119.914 -0.081 0.000 3.017 270 V HA 0.423 4.441 4.120 -0.170 0.000 0.354 270 V C 1.433 177.464 176.094 -0.105 0.000 1.389 270 V CA -0.179 62.030 62.300 -0.152 0.000 1.163 270 V CB -0.331 31.372 31.823 -0.200 0.000 1.178 270 V HN 0.880 nan 8.190 nan 0.000 0.547 271 R N 0.735 121.186 120.500 -0.082 0.000 2.133 271 R HA -0.191 4.047 4.340 -0.170 0.000 0.247 271 R C 1.292 177.427 176.300 -0.275 0.000 1.151 271 R CA 2.346 58.347 56.100 -0.165 0.000 0.971 271 R CB -0.097 30.096 30.300 -0.178 0.000 0.866 271 R HN 0.779 nan 8.270 nan 0.000 0.447 272 H N -0.443 118.589 119.070 -0.063 0.000 2.507 272 H HA 0.071 4.526 4.556 -0.169 0.000 0.294 272 H C 1.241 176.535 175.328 -0.056 0.000 1.064 272 H CA 0.099 56.122 56.048 -0.042 0.000 1.138 272 H CB 0.575 30.333 29.762 -0.007 0.000 1.515 272 H HN 0.424 nan 8.280 nan 0.000 0.547 273 Q N 0.040 119.828 119.800 -0.020 0.000 2.226 273 Q HA -0.169 4.069 4.340 -0.170 0.000 0.204 273 Q C 1.630 177.590 176.000 -0.067 0.000 0.975 273 Q CA 1.099 56.867 55.803 -0.059 0.000 0.866 273 Q CB 0.052 28.728 28.738 -0.103 0.000 0.915 273 Q HN 0.120 nan 8.270 nan 0.000 0.440 274 R N 0.570 121.033 120.500 -0.062 0.000 2.276 274 R HA 0.061 4.299 4.340 -0.170 0.000 0.203 274 R C 1.136 177.403 176.300 -0.055 0.000 1.017 274 R CA 0.673 56.730 56.100 -0.070 0.000 1.010 274 R CB 0.335 30.593 30.300 -0.070 0.000 0.900 274 R HN 0.074 nan 8.270 nan 0.000 0.469 275 K N -0.542 119.856 120.400 -0.005 0.000 2.404 275 K HA 0.194 4.412 4.320 -0.170 0.000 0.194 275 K C -0.267 176.339 176.600 0.011 0.000 1.023 275 K CA 0.159 56.471 56.287 0.043 0.000 1.094 275 K CB 0.570 33.166 32.500 0.160 0.000 0.841 275 K HN -0.063 nan 8.250 nan 0.000 0.523 276 V N 3.228 123.084 119.914 -0.097 0.000 2.435 276 V HA 0.226 4.244 4.120 -0.170 0.000 0.290 276 V C -2.311 173.474 176.094 -0.515 0.000 1.030 276 V CA -2.283 59.834 62.300 -0.304 0.000 0.881 276 V CB 1.477 33.178 31.823 -0.202 0.000 0.983 276 V HN -0.017 nan 8.190 nan 0.000 0.445 277 P HA -0.007 nan 4.420 nan 0.000 0.264 277 P C -0.045 176.829 177.300 -0.710 0.000 1.179 277 P CA 0.281 62.825 63.100 -0.927 0.000 0.763 277 P CB 0.157 30.912 31.700 -1.574 0.000 0.806 278 N N 1.859 120.314 118.700 -0.410 0.000 2.412 278 N HA 0.130 4.768 4.740 -0.170 0.000 0.254 278 N C 1.374 176.787 175.510 -0.161 0.000 1.232 278 N CA 1.003 53.915 53.050 -0.231 0.000 0.880 278 N CB 0.084 38.482 38.487 -0.149 0.000 1.076 278 N HN 0.740 nan 8.380 nan 0.000 0.458 279 G N 1.164 109.928 108.800 -0.059 0.000 2.268 279 G HA2 -0.320 3.538 3.960 -0.170 0.000 0.240 279 G HA3 -0.320 3.538 3.960 -0.170 0.000 0.240 279 G C 0.589 175.581 174.900 0.152 0.000 1.010 279 G CA -0.058 45.070 45.100 0.047 0.000 0.618 279 G HN 0.564 nan 8.290 nan 0.000 0.516 280 Y N 0.054 120.255 120.300 -0.165 0.000 2.200 280 Y HA 0.278 4.726 4.550 -0.171 0.000 0.290 280 Y C 1.976 177.794 175.900 -0.137 0.000 1.137 280 Y CA 0.525 58.508 58.100 -0.195 0.000 1.163 280 Y CB -0.723 37.501 38.460 -0.393 0.000 0.988 280 Y HN 0.375 nan 8.280 nan 0.000 0.518 281 L N 1.898 123.146 121.223 0.042 0.000 2.500 281 L HA 0.056 4.294 4.340 -0.170 0.000 0.272 281 L C 0.948 177.828 176.870 0.016 0.000 1.149 281 L CA 0.263 55.105 54.840 0.004 0.000 0.897 281 L CB 0.418 42.457 42.059 -0.034 0.000 1.178 281 L HN 0.001 nan 8.230 nan 0.000 0.473 282 R N 4.600 125.121 120.500 0.035 0.000 2.221 282 R HA 0.292 4.530 4.340 -0.170 0.000 0.195 282 R C -0.488 175.768 176.300 -0.073 0.000 0.956 282 R CA 0.340 56.481 56.100 0.069 0.000 1.064 282 R CB 0.056 30.529 30.300 0.287 0.000 1.049 282 R HN 0.564 nan 8.270 nan 0.000 0.534 283 F N 0.919 120.706 119.950 -0.271 0.000 2.628 283 F HA 0.485 4.909 4.527 -0.171 0.000 0.309 283 F C -1.320 174.391 175.800 -0.147 0.000 1.108 283 F CA -1.038 56.686 58.000 -0.460 0.000 0.971 283 F CB 1.642 39.958 39.000 -1.139 0.000 1.279 283 F HN -0.043 nan 8.300 nan 0.000 0.441 284 H N 4.790 123.022 119.070 -1.397 0.000 3.085 284 H HA 0.370 4.824 4.556 -0.171 0.000 0.356 284 H C -2.486 172.322 175.328 -0.867 0.000 1.178 284 H CA -0.415 55.047 56.048 -0.977 0.000 1.214 284 H CB 2.033 31.562 29.762 -0.389 0.000 1.881 284 H HN 0.779 nan 8.280 nan 0.000 0.538 285 Y N 2.563 121.974 120.300 -1.482 0.000 2.358 285 Y HA 0.426 4.873 4.550 -0.171 0.000 0.324 285 Y C -0.603 174.908 175.900 -0.648 0.000 1.123 285 Y CA 0.057 57.663 58.100 -0.823 0.000 1.067 285 Y CB 1.777 40.034 38.460 -0.339 0.000 1.230 285 Y HN 0.801 nan 8.280 nan 0.000 0.429 286 G N 2.753 111.032 108.800 -0.868 0.000 4.908 286 G HA2 0.100 3.957 3.960 -0.170 0.000 0.267 286 G HA3 0.100 3.957 3.960 -0.170 0.000 0.267 286 G C -0.595 174.054 174.900 -0.418 0.000 0.958 286 G CA -0.127 44.695 45.100 -0.465 0.000 0.743 286 G HN 0.621 nan 8.290 nan 0.000 0.410 287 S N 0.985 116.223 115.700 -0.770 0.000 2.596 287 S HA 0.024 4.392 4.470 -0.170 0.000 0.298 287 S C 1.831 176.318 174.600 -0.187 0.000 1.255 287 S CA 0.659 58.605 58.200 -0.422 0.000 1.083 287 S CB 0.506 63.443 63.200 -0.438 0.000 0.837 287 S HN 0.667 nan 8.310 nan 0.000 0.499 288 E N 3.132 123.284 120.200 -0.079 0.000 2.265 288 E HA -0.165 4.082 4.350 -0.170 0.000 0.196 288 E C 0.452 177.062 176.600 0.017 0.000 0.996 288 E CA 1.278 57.673 56.400 -0.008 0.000 0.832 288 E CB -0.058 29.648 29.700 0.009 0.000 0.756 288 E HN 0.666 nan 8.360 nan 0.000 0.491 289 D N 0.850 121.257 120.400 0.012 0.000 2.340 289 D HA 0.016 4.553 4.640 -0.170 0.000 0.220 289 D C 0.255 176.594 176.300 0.065 0.000 1.039 289 D CA 0.239 54.263 54.000 0.041 0.000 0.866 289 D CB 0.448 41.274 40.800 0.042 0.000 0.913 289 D HN 0.073 nan 8.370 nan 0.000 0.523 290 S N 0.245 115.983 115.700 0.064 0.000 2.601 290 S HA 0.224 4.591 4.470 -0.170 0.000 0.271 290 S C 1.162 175.831 174.600 0.115 0.000 1.305 290 S CA -0.606 57.668 58.200 0.124 0.000 1.022 290 S CB 1.032 64.334 63.200 0.169 0.000 0.940 290 S HN 0.061 nan 8.310 nan 0.000 0.525 291 L N 3.678 124.979 121.223 0.131 0.000 2.599 291 L HA 0.287 4.525 4.340 -0.170 0.000 0.230 291 L C 1.346 178.302 176.870 0.144 0.000 1.141 291 L CA 0.524 55.435 54.840 0.118 0.000 0.877 291 L CB -1.091 41.033 42.059 0.109 0.000 1.009 291 L HN 1.039 nan 8.230 nan 0.000 0.447 292 G N -0.866 108.039 108.800 0.176 0.000 2.466 292 G HA2 0.214 4.072 3.960 -0.170 0.000 0.316 292 G HA3 0.214 4.072 3.960 -0.170 0.000 0.316 292 G C -0.418 174.629 174.900 0.245 0.000 1.270 292 G CA -0.620 44.606 45.100 0.210 0.000 0.982 292 G HN 0.467 nan 8.290 nan 0.000 0.506 293 G N -2.086 106.886 108.800 0.288 0.000 2.430 293 G HA2 0.947 4.805 3.960 -0.170 0.000 0.300 293 G HA3 0.947 4.805 3.960 -0.170 0.000 0.300 293 G C -0.893 174.225 174.900 0.363 0.000 1.330 293 G CA 0.441 45.690 45.100 0.249 0.000 0.813 293 G HN 2.229 nan 8.290 nan 0.000 0.487 294 F N -1.968 118.081 119.950 0.164 0.000 2.985 294 F HA 0.883 5.307 4.527 -0.171 0.000 0.322 294 F C -0.254 175.553 175.800 0.012 0.000 1.187 294 F CA -0.640 57.424 58.000 0.108 0.000 0.910 294 F CB 1.330 40.376 39.000 0.077 0.000 1.411 294 F HN 0.832 nan 8.300 nan 0.000 0.492 295 T N -1.491 113.132 114.554 0.115 0.000 2.908 295 T HA 0.615 4.863 4.350 -0.170 0.000 0.290 295 T C -1.961 172.733 174.700 -0.009 0.000 1.034 295 T CA -0.572 61.419 62.100 -0.183 0.000 1.010 295 T CB 1.887 70.505 68.868 -0.415 0.000 1.068 295 T HN 0.890 nan 8.240 nan 0.000 0.481 296 Y N 2.030 122.162 120.300 -0.279 0.000 2.326 296 Y HA 0.608 5.057 4.550 -0.168 0.000 0.331 296 Y C -1.310 174.305 175.900 -0.475 0.000 0.962 296 Y CA -1.091 56.830 58.100 -0.299 0.000 1.167 296 Y CB 1.301 39.651 38.460 -0.184 0.000 1.148 296 Y HN 0.705 nan 8.280 nan 0.000 0.463 297 V N 6.144 125.324 119.914 -1.223 0.000 2.459 297 V HA 0.404 4.421 4.120 -0.170 0.000 0.295 297 V C -0.728 174.677 176.094 -1.148 0.000 1.029 297 V CA -0.909 60.696 62.300 -1.158 0.000 0.874 297 V CB 1.658 32.588 31.823 -1.487 0.000 0.985 297 V HN 0.761 nan 8.190 nan 0.000 0.438 298 E N 4.639 124.423 120.200 -0.695 0.000 2.216 298 E HA 0.551 4.799 4.350 -0.170 0.000 0.260 298 E C -1.431 174.946 176.600 -0.371 0.000 0.880 298 E CA -0.567 55.543 56.400 -0.484 0.000 0.765 298 E CB 1.412 30.943 29.700 -0.282 0.000 1.174 298 E HN 0.685 nan 8.360 nan 0.000 0.417 299 I N 4.243 124.598 120.570 -0.359 0.000 2.312 299 I HA 0.497 4.564 4.170 -0.170 0.000 0.290 299 I C 0.579 176.533 176.117 -0.272 0.000 1.008 299 I CA -0.542 60.506 61.300 -0.420 0.000 1.226 299 I CB 1.571 39.261 38.000 -0.516 0.000 1.371 299 I HN 0.565 nan 8.210 nan 0.000 0.468 300 G N 2.402 111.087 108.800 -0.193 0.000 3.013 300 G HA2 0.336 4.194 3.960 -0.170 0.000 0.278 300 G HA3 0.336 4.194 3.960 -0.170 0.000 0.278 300 G C 0.695 175.647 174.900 0.086 0.000 1.353 300 G CA -0.104 44.969 45.100 -0.045 0.000 1.043 300 G HN 0.575 nan 8.290 nan 0.000 0.523 301 S N -0.906 114.846 115.700 0.087 0.000 2.442 301 S HA -0.144 4.224 4.470 -0.170 0.000 0.236 301 S C 1.771 176.445 174.600 0.123 0.000 1.007 301 S CA 1.794 60.064 58.200 0.117 0.000 0.965 301 S CB -0.247 62.992 63.200 0.065 0.000 0.773 301 S HN 0.725 nan 8.310 nan 0.000 0.504 302 K N 0.723 121.185 120.400 0.104 0.000 2.313 302 K HA 0.296 4.514 4.320 -0.170 0.000 0.197 302 K C 0.218 176.897 176.600 0.130 0.000 1.061 302 K CA 0.384 56.723 56.287 0.086 0.000 0.980 302 K CB 0.081 32.607 32.500 0.043 0.000 0.888 302 K HN 0.570 nan 8.250 nan 0.000 0.502 303 E N 0.333 120.630 120.200 0.161 0.000 2.417 303 E HA 0.233 4.480 4.350 -0.170 0.000 0.280 303 E C -1.523 175.107 176.600 0.049 0.000 1.112 303 E CA -0.923 55.587 56.400 0.184 0.000 0.863 303 E CB 0.653 30.401 29.700 0.080 0.000 1.346 303 E HN 0.132 nan 8.360 nan 0.000 0.443 304 M N 2.099 121.711 119.600 0.020 0.000 2.149 304 M HA 0.555 4.933 4.480 -0.170 0.000 0.342 304 M C -1.140 175.074 176.300 -0.145 0.000 1.068 304 M CA -0.378 54.817 55.300 -0.175 0.000 0.991 304 M CB 1.164 33.645 32.600 -0.198 0.000 1.596 304 M HN 0.772 nan 8.290 nan 0.000 0.439 305 S N 5.512 121.089 115.700 -0.206 0.000 2.593 305 S HA 0.810 5.178 4.470 -0.170 0.000 0.297 305 S C -0.610 173.822 174.600 -0.281 0.000 1.112 305 S CA -0.813 57.258 58.200 -0.214 0.000 1.043 305 S CB 1.510 64.599 63.200 -0.186 0.000 1.054 305 S HN 0.774 nan 8.310 nan 0.000 0.516 306 I N 1.647 122.042 120.570 -0.293 0.000 2.500 306 I HA 0.314 4.382 4.170 -0.170 0.000 0.286 306 I C -0.716 175.218 176.117 -0.306 0.000 1.063 306 I CA -0.359 60.744 61.300 -0.328 0.000 1.062 306 I CB 2.419 40.242 38.000 -0.296 0.000 1.223 306 I HN 0.632 nan 8.210 nan 0.000 0.435 307 T N 4.788 119.175 114.554 -0.278 0.000 2.823 307 T HA 0.494 4.742 4.350 -0.170 0.000 0.279 307 T C -0.878 173.657 174.700 -0.276 0.000 0.998 307 T CA -0.425 61.549 62.100 -0.210 0.000 0.994 307 T CB 0.761 69.550 68.868 -0.131 0.000 0.960 307 T HN 0.126 nan 8.240 nan 0.000 0.448 308 Y N 1.792 121.963 120.300 -0.215 0.000 2.341 308 Y HA 0.499 4.946 4.550 -0.171 0.000 0.340 308 Y C 0.076 175.821 175.900 -0.258 0.000 0.997 308 Y CA -0.816 57.181 58.100 -0.171 0.000 1.149 308 Y CB 0.894 39.286 38.460 -0.112 0.000 1.171 308 Y HN 0.297 nan 8.280 nan 0.000 0.494 309 V N 3.649 123.350 119.914 -0.355 0.000 2.495 309 V HA 0.297 4.315 4.120 -0.170 0.000 0.298 309 V C -0.154 175.673 176.094 -0.444 0.000 1.031 309 V CA -1.292 60.705 62.300 -0.506 0.000 0.871 309 V CB 1.686 32.964 31.823 -0.910 0.000 0.988 309 V HN 0.702 nan 8.190 nan 0.000 0.432 310 E N 2.856 122.945 120.200 -0.185 0.000 2.277 310 E HA 0.508 4.756 4.350 -0.170 0.000 0.274 310 E C 1.145 177.757 176.600 0.022 0.000 1.022 310 E CA 0.012 56.398 56.400 -0.023 0.000 0.853 310 E CB 1.907 31.625 29.700 0.031 0.000 1.086 310 E HN 0.779 nan 8.360 nan 0.000 0.397 311 A N 3.238 126.139 122.820 0.136 0.000 1.986 311 A HA -0.211 4.007 4.320 -0.170 0.000 0.220 311 A C 2.139 179.800 177.584 0.128 0.000 1.171 311 A CA 2.083 54.238 52.037 0.196 0.000 0.640 311 A CB -0.685 18.433 19.000 0.196 0.000 0.811 311 A HN 0.644 nan 8.150 nan 0.000 0.451 312 S N -1.952 113.805 115.700 0.094 0.000 2.419 312 S HA 0.139 4.507 4.470 -0.170 0.000 0.235 312 S C 1.474 176.100 174.600 0.044 0.000 1.019 312 S CA 2.038 60.277 58.200 0.065 0.000 0.982 312 S CB -0.274 62.961 63.200 0.060 0.000 0.789 312 S HN 1.830 nan 8.310 nan 0.000 0.490 313 G N 0.418 109.238 108.800 0.033 0.000 2.260 313 G HA2 -0.153 3.705 3.960 -0.170 0.000 0.179 313 G HA3 -0.153 3.705 3.960 -0.170 0.000 0.179 313 G C -0.139 174.744 174.900 -0.028 0.000 1.002 313 G CA -0.016 45.091 45.100 0.012 0.000 0.677 313 G HN 0.757 nan 8.290 nan 0.000 0.486 314 K N 0.695 121.070 120.400 -0.041 0.000 2.110 314 K HA 0.762 4.980 4.320 -0.170 0.000 0.263 314 K C -0.458 176.081 176.600 -0.101 0.000 0.975 314 K CA -0.546 55.702 56.287 -0.066 0.000 0.895 314 K CB 1.904 34.370 32.500 -0.057 0.000 1.060 314 K HN -0.012 nan 8.250 nan 0.000 0.448 315 S N 2.711 118.346 115.700 -0.109 0.000 2.489 315 S HA 0.185 4.553 4.470 -0.170 0.000 0.277 315 S C 0.975 175.505 174.600 -0.117 0.000 1.230 315 S CA -0.776 57.346 58.200 -0.129 0.000 1.053 315 S CB 0.437 63.556 63.200 -0.135 0.000 0.955 315 S HN 0.577 nan 8.310 nan 0.000 0.488 316 L N 2.313 123.464 121.223 -0.120 0.000 2.298 316 L HA 0.424 4.662 4.340 -0.170 0.000 0.209 316 L C 0.174 176.934 176.870 -0.182 0.000 1.084 316 L CA 0.577 55.338 54.840 -0.131 0.000 0.816 316 L CB 0.057 42.068 42.059 -0.079 0.000 0.967 316 L HN 0.543 nan 8.230 nan 0.000 0.460 317 F N -0.037 119.607 119.950 -0.509 0.000 2.693 317 F HA 0.559 4.983 4.527 -0.171 0.000 0.309 317 F C -1.382 174.233 175.800 -0.307 0.000 1.129 317 F CA -1.298 56.345 58.000 -0.594 0.000 0.948 317 F CB 1.503 39.622 39.000 -1.470 0.000 1.315 317 F HN -0.297 nan 8.300 nan 0.000 0.447 318 K N 2.972 122.639 120.400 -1.221 0.000 2.571 318 K HA 0.594 4.812 4.320 -0.170 0.000 0.252 318 K C -1.866 174.099 176.600 -1.059 0.000 0.956 318 K CA -0.370 55.394 56.287 -0.872 0.000 0.822 318 K CB 1.903 34.134 32.500 -0.448 0.000 1.286 318 K HN 0.878 nan 8.250 nan 0.000 0.439 319 T N -0.815 113.261 114.554 -0.797 0.000 2.864 319 T HA 0.666 4.913 4.350 -0.170 0.000 0.289 319 T C -0.481 174.025 174.700 -0.323 0.000 1.082 319 T CA -0.877 60.898 62.100 -0.542 0.000 1.009 319 T CB 1.499 70.054 68.868 -0.522 0.000 1.234 319 T HN 0.533 nan 8.240 nan 0.000 0.526 320 S N -0.102 115.485 115.700 -0.188 0.000 2.599 320 S HA 0.804 5.172 4.470 -0.170 0.000 0.287 320 S C -1.353 173.234 174.600 -0.022 0.000 1.105 320 S CA -1.017 57.119 58.200 -0.107 0.000 0.899 320 S CB 1.163 64.316 63.200 -0.078 0.000 1.100 320 S HN 0.763 nan 8.310 nan 0.000 0.482 321 L N 1.567 122.804 121.223 0.024 0.000 2.409 321 L HA 0.532 4.770 4.340 -0.170 0.000 0.272 321 L C -2.660 174.287 176.870 0.129 0.000 0.980 321 L CA -2.322 52.574 54.840 0.092 0.000 0.826 321 L CB 2.376 44.511 42.059 0.127 0.000 1.268 321 L HN 0.474 nan 8.230 nan 0.000 0.407 322 P HA 0.012 nan 4.420 nan 0.000 0.270 322 P C -0.685 176.649 177.300 0.057 0.000 1.221 322 P CA -0.234 62.909 63.100 0.072 0.000 0.788 322 P CB 0.493 32.215 31.700 0.036 0.000 0.904 323 R N 1.547 122.023 120.500 -0.040 0.000 2.531 323 R HA 0.196 4.434 4.340 -0.170 0.000 0.273 323 R C 0.371 176.514 176.300 -0.262 0.000 1.070 323 R CA -0.576 55.327 56.100 -0.328 0.000 1.112 323 R CB 0.434 30.564 30.300 -0.282 0.000 1.049 323 R HN 0.376 nan 8.270 nan 0.000 0.508 324 R N 3.972 124.250 120.500 -0.370 0.000 2.449 324 R HA 0.110 4.348 4.340 -0.170 0.000 0.296 324 R C -1.851 174.371 176.300 -0.131 0.000 1.047 324 R CA -1.135 54.854 56.100 -0.185 0.000 1.018 324 R CB 0.322 30.522 30.300 -0.166 0.000 0.962 324 R HN 0.546 nan 8.270 nan 0.000 0.428 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 325 P CB 0.000 31.682 31.700 -0.030 0.000 0.726